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 2j8y_1_B DATA FIRST_RESID 10 DATA SEQUENCE TLPPERPLTN LQQQIQQLVS RQPNLTAGLY FFNLDSGASL NVGGDQVFPA DATA SEQUENCE ASTIKFPILV AFFKAVDEGR VTLQERLTMR PDLIAPEAGT LQYQKPNSQY DATA SEQUENCE AALEVAELMI TISDNTATNM IIDRLGGAAE LNQQFQEWGL ENTVINNPLP DATA SEQUENCE DMKGTNTTSP RDLATLMLKI GQGEILSPRS RDRLLDIMRR TVTNTLLPAG DATA SEQUENCE LGKGATIAHK TGDIGIVVGD AGMVDMPNGQ RYVAAMMVKR PYNDPRGSEL DATA SEQUENCE IRQVSRMVYQ AFEKL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.735 174.700 0.058 0.000 1.109 10 T CA 0.000 62.124 62.100 0.040 0.000 1.349 10 T CB 0.000 68.886 68.868 0.030 0.000 0.612 11 L N 6.543 127.818 121.223 0.086 0.000 2.456 11 L HA 0.403 4.743 4.340 0.000 0.000 0.272 11 L C -1.155 175.807 176.870 0.154 0.000 1.189 11 L CA -1.397 53.532 54.840 0.149 0.000 0.846 11 L CB 0.340 42.530 42.059 0.217 0.000 1.111 11 L HN 0.498 nan 8.230 nan 0.000 0.475 12 P HA 0.245 nan 4.420 nan 0.000 0.274 12 P C -2.612 174.831 177.300 0.238 0.000 1.256 12 P CA -1.217 61.974 63.100 0.151 0.000 0.795 12 P CB -0.335 31.417 31.700 0.087 0.000 1.038 13 P HA 0.178 nan 4.420 nan 0.000 0.274 13 P C -0.315 177.137 177.300 0.253 0.000 1.237 13 P CA -0.185 63.010 63.100 0.158 0.000 0.793 13 P CB 0.601 32.358 31.700 0.094 0.000 0.977 14 E N 1.154 121.484 120.200 0.217 0.000 2.417 14 E HA 0.026 4.376 4.350 0.000 0.000 0.261 14 E C 0.107 176.816 176.600 0.181 0.000 1.000 14 E CA 0.439 56.999 56.400 0.266 0.000 0.919 14 E CB 0.227 30.026 29.700 0.166 0.000 0.955 14 E HN 0.218 nan 8.360 nan 0.000 0.455 15 R N 4.586 125.190 120.500 0.173 0.000 2.415 15 R HA 0.243 4.583 4.340 0.000 0.000 0.292 15 R C -2.508 173.845 176.300 0.088 0.000 1.295 15 R CA -2.062 54.098 56.100 0.099 0.000 1.137 15 R CB 1.099 31.438 30.300 0.064 0.000 1.135 15 R HN 0.315 nan 8.270 nan 0.000 0.560 16 P HA -0.090 nan 4.420 nan 0.000 0.261 16 P C -0.352 176.971 177.300 0.039 0.000 1.173 16 P CA 0.331 63.470 63.100 0.065 0.000 0.760 16 P CB 0.625 32.360 31.700 0.058 0.000 0.783 17 L N 3.436 124.673 121.223 0.024 0.000 2.375 17 L HA 0.081 4.421 4.340 0.000 0.000 0.276 17 L C 1.847 178.706 176.870 -0.018 0.000 1.162 17 L CA -0.019 54.818 54.840 -0.004 0.000 0.991 17 L CB -0.300 41.740 42.059 -0.031 0.000 1.315 17 L HN 0.503 nan 8.230 nan 0.000 0.431 18 T N -1.976 112.573 114.554 -0.008 0.000 2.857 18 T HA -0.115 4.235 4.350 0.000 0.000 0.266 18 T C 1.539 176.229 174.700 -0.017 0.000 1.048 18 T CA 0.790 62.887 62.100 -0.006 0.000 1.139 18 T CB -0.033 68.837 68.868 0.004 0.000 0.874 18 T HN 0.436 nan 8.240 nan 0.000 0.455 19 N N 1.436 120.121 118.700 -0.025 0.000 2.166 19 N HA 0.010 4.750 4.740 0.000 0.000 0.186 19 N C 1.751 177.233 175.510 -0.047 0.000 1.019 19 N CA 0.939 53.970 53.050 -0.032 0.000 0.856 19 N CB -0.510 37.958 38.487 -0.032 0.000 0.993 19 N HN 0.328 nan 8.380 nan 0.000 0.426 20 L N 1.411 122.593 121.223 -0.068 0.000 2.131 20 L HA -0.022 4.318 4.340 0.000 0.000 0.206 20 L C 2.370 179.185 176.870 -0.093 0.000 1.087 20 L CA 1.441 56.220 54.840 -0.101 0.000 0.767 20 L CB -0.626 41.339 42.059 -0.157 0.000 0.917 20 L HN 0.101 nan 8.230 nan 0.000 0.441 21 Q N -0.851 118.907 119.800 -0.070 0.000 2.061 21 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 21 Q C 2.243 178.228 176.000 -0.024 0.000 0.984 21 Q CA 2.213 57.991 55.803 -0.041 0.000 0.846 21 Q CB -0.106 28.624 28.738 -0.013 0.000 0.902 21 Q HN 0.632 nan 8.270 nan 0.000 0.421 22 Q N -0.317 119.470 119.800 -0.021 0.000 2.096 22 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 22 Q C 2.129 178.117 176.000 -0.020 0.000 0.982 22 Q CA 1.781 57.575 55.803 -0.014 0.000 0.850 22 Q CB -0.010 28.720 28.738 -0.013 0.000 0.901 22 Q HN 0.501 nan 8.270 nan 0.000 0.422 23 Q N -0.021 119.758 119.800 -0.036 0.000 2.119 23 Q HA -0.118 4.223 4.340 0.000 0.000 0.201 23 Q C 2.050 178.027 176.000 -0.040 0.000 0.972 23 Q CA 0.979 56.757 55.803 -0.040 0.000 0.847 23 Q CB 0.005 28.708 28.738 -0.058 0.000 0.903 23 Q HN 0.419 nan 8.270 nan 0.000 0.433 24 I N 0.368 120.909 120.570 -0.048 0.000 2.133 24 I HA -0.291 3.880 4.170 0.000 0.000 0.238 24 I C 2.583 178.695 176.117 -0.008 0.000 1.074 24 I CA 1.101 62.377 61.300 -0.040 0.000 1.342 24 I CB -0.272 37.693 38.000 -0.058 0.000 1.053 24 I HN 0.176 nan 8.210 nan 0.000 0.404 25 Q N 1.050 120.851 119.800 0.002 0.000 2.118 25 Q HA -0.331 4.009 4.340 0.000 0.000 0.211 25 Q C 2.065 178.073 176.000 0.013 0.000 0.998 25 Q CA 2.212 58.026 55.803 0.018 0.000 0.872 25 Q CB -0.346 28.404 28.738 0.020 0.000 0.925 25 Q HN 0.370 nan 8.270 nan 0.000 0.414 26 Q N -0.625 119.177 119.800 0.003 0.000 2.050 26 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 26 Q C 1.936 177.938 176.000 0.002 0.000 0.980 26 Q CA 1.662 57.466 55.803 0.002 0.000 0.840 26 Q CB -0.582 28.153 28.738 -0.005 0.000 0.898 26 Q HN 0.496 nan 8.270 nan 0.000 0.424 27 L N -0.194 121.027 121.223 -0.004 0.000 2.079 27 L HA -0.144 4.197 4.340 0.000 0.000 0.210 27 L C 2.163 179.038 176.870 0.007 0.000 1.081 27 L CA 1.917 56.755 54.840 -0.003 0.000 0.752 27 L CB -0.586 41.465 42.059 -0.014 0.000 0.896 27 L HN 0.334 nan 8.230 nan 0.000 0.433 28 V N -4.633 115.291 119.914 0.016 0.000 2.548 28 V HA -0.074 4.046 4.120 0.000 0.000 0.249 28 V C 2.072 178.184 176.094 0.030 0.000 1.055 28 V CA 1.738 64.055 62.300 0.028 0.000 1.065 28 V CB -0.893 30.956 31.823 0.044 0.000 0.681 28 V HN 0.427 nan 8.190 nan 0.000 0.462 29 S N 1.119 116.834 115.700 0.025 0.000 2.562 29 S HA 0.068 4.538 4.470 0.000 0.000 0.221 29 S C 1.779 176.390 174.600 0.019 0.000 0.975 29 S CA 0.779 58.993 58.200 0.025 0.000 0.918 29 S CB -0.310 62.904 63.200 0.023 0.000 0.772 29 S HN 0.884 nan 8.310 nan 0.000 0.531 30 R N 1.174 121.682 120.500 0.015 0.000 2.320 30 R HA 0.161 4.502 4.340 0.000 0.000 0.211 30 R C -0.273 176.035 176.300 0.013 0.000 0.931 30 R CA 0.092 56.199 56.100 0.012 0.000 1.071 30 R CB 0.007 30.311 30.300 0.007 0.000 1.025 30 R HN 0.171 nan 8.270 nan 0.000 0.495 31 Q N 1.691 121.502 119.800 0.018 0.000 2.372 31 Q HA 0.216 4.556 4.340 0.000 0.000 0.259 31 Q C -1.975 174.040 176.000 0.025 0.000 0.993 31 Q CA -2.182 53.633 55.803 0.021 0.000 0.854 31 Q CB 1.981 30.733 28.738 0.023 0.000 1.231 31 Q HN 0.080 nan 8.270 nan 0.000 0.462 32 P HA -0.050 nan 4.420 nan 0.000 0.217 32 P C 0.406 177.723 177.300 0.028 0.000 1.154 32 P CA 0.832 63.946 63.100 0.024 0.000 0.841 32 P CB 0.558 32.269 31.700 0.020 0.000 0.790 33 N N -0.096 118.621 118.700 0.029 0.000 2.467 33 N HA 0.072 4.812 4.740 0.000 0.000 0.184 33 N C 0.634 176.169 175.510 0.041 0.000 1.106 33 N CA 0.458 53.528 53.050 0.033 0.000 0.892 33 N CB 0.157 38.663 38.487 0.033 0.000 0.969 33 N HN 0.293 nan 8.380 nan 0.000 0.454 34 L N 0.656 121.905 121.223 0.043 0.000 2.317 34 L HA 0.365 4.705 4.340 0.000 0.000 0.281 34 L C -0.061 176.852 176.870 0.073 0.000 1.024 34 L CA -0.393 54.481 54.840 0.056 0.000 0.810 34 L CB 1.817 43.904 42.059 0.047 0.000 1.240 34 L HN -0.241 nan 8.230 nan 0.000 0.427 35 T N 2.214 116.831 114.554 0.106 0.000 2.791 35 T HA 0.648 4.998 4.350 0.000 0.000 0.288 35 T C -0.182 174.668 174.700 0.250 0.000 0.999 35 T CA -0.449 61.741 62.100 0.150 0.000 0.952 35 T CB 1.562 70.506 68.868 0.127 0.000 0.938 35 T HN 0.679 nan 8.240 nan 0.000 0.444 36 A N 2.512 125.461 122.820 0.216 0.000 2.337 36 A HA 0.964 5.284 4.320 0.000 0.000 0.331 36 A C 0.160 177.900 177.584 0.260 0.000 1.137 36 A CA -0.836 51.306 52.037 0.174 0.000 0.807 36 A CB 1.441 20.492 19.000 0.085 0.000 1.250 36 A HN 0.961 nan 8.150 nan 0.000 0.468 37 G N 0.167 109.004 108.800 0.063 0.000 2.719 37 G HA2 0.703 4.663 3.960 0.000 0.000 0.298 37 G HA3 0.703 4.663 3.960 0.000 0.000 0.298 37 G C -1.237 173.647 174.900 -0.028 0.000 1.433 37 G CA -0.331 44.834 45.100 0.108 0.000 1.034 37 G HN 1.699 nan 8.290 nan 0.000 0.517 38 L N -0.177 121.107 121.223 0.103 0.000 2.506 38 L HA 0.881 5.222 4.340 0.000 0.000 0.257 38 L C -1.800 175.208 176.870 0.229 0.000 0.964 38 L CA -1.392 53.523 54.840 0.125 0.000 0.836 38 L CB 2.126 44.310 42.059 0.210 0.000 1.384 38 L HN 0.516 nan 8.230 nan 0.000 0.410 39 Y N 2.256 122.563 120.300 0.012 0.000 2.361 39 Y HA 0.793 5.344 4.550 0.000 0.000 0.328 39 Y C -2.058 173.815 175.900 -0.045 0.000 1.044 39 Y CA -0.858 57.282 58.100 0.066 0.000 1.085 39 Y CB 1.610 40.090 38.460 0.032 0.000 1.194 39 Y HN 0.601 nan 8.280 nan 0.000 0.438 40 F N 6.711 126.384 119.950 -0.462 0.000 2.551 40 F HA 0.627 5.154 4.527 0.000 0.000 0.316 40 F C -1.291 174.356 175.800 -0.256 0.000 1.089 40 F CA -1.133 56.756 58.000 -0.184 0.000 0.915 40 F CB 1.997 40.971 39.000 -0.043 0.000 1.186 40 F HN 0.375 nan 8.300 nan 0.000 0.456 41 F N 3.309 123.295 119.950 0.060 0.000 2.607 41 F HA 0.372 4.899 4.527 0.000 0.000 0.322 41 F C -1.060 174.817 175.800 0.129 0.000 1.176 41 F CA -0.849 57.183 58.000 0.055 0.000 0.977 41 F CB 1.118 40.178 39.000 0.100 0.000 1.242 41 F HN 0.408 nan 8.300 nan 0.000 0.465 42 N N 5.956 124.283 118.700 -0.621 0.000 2.401 42 N HA 0.141 4.882 4.740 0.000 0.000 0.255 42 N C 0.638 175.543 175.510 -1.009 0.000 1.110 42 N CA -0.002 52.580 53.050 -0.781 0.000 0.949 42 N CB 1.151 39.045 38.487 -0.988 0.000 1.110 42 N HN 0.801 nan 8.380 nan 0.000 0.490 43 L N 2.996 123.860 121.223 -0.598 0.000 2.275 43 L HA -0.082 4.258 4.340 0.000 0.000 0.215 43 L C 1.771 178.474 176.870 -0.278 0.000 1.119 43 L CA 1.206 55.815 54.840 -0.385 0.000 0.790 43 L CB -0.141 41.854 42.059 -0.106 0.000 0.919 43 L HN 0.544 nan 8.230 nan 0.000 0.443 44 D N -1.419 118.804 120.400 -0.294 0.000 2.202 44 D HA -0.048 4.593 4.640 0.000 0.000 0.214 44 D C 2.158 178.336 176.300 -0.203 0.000 0.967 44 D CA 1.659 55.535 54.000 -0.206 0.000 0.871 44 D CB 0.092 40.780 40.800 -0.187 0.000 1.020 44 D HN 0.390 nan 8.370 nan 0.000 0.474 45 S N -0.751 114.784 115.700 -0.276 0.000 2.503 45 S HA 0.262 4.732 4.470 0.000 0.000 0.217 45 S C 1.778 176.271 174.600 -0.177 0.000 0.999 45 S CA 0.850 58.926 58.200 -0.206 0.000 0.914 45 S CB 0.777 63.845 63.200 -0.220 0.000 0.782 45 S HN 0.323 nan 8.310 nan 0.000 0.520 46 G N 1.203 109.822 108.800 -0.300 0.000 2.162 46 G HA2 -0.147 3.813 3.960 0.000 0.000 0.260 46 G HA3 -0.147 3.813 3.960 0.000 0.000 0.260 46 G C 0.294 175.158 174.900 -0.060 0.000 0.976 46 G CA 0.024 45.017 45.100 -0.179 0.000 0.655 46 G HN 1.333 nan 8.290 nan 0.000 0.533 47 A N 0.086 122.807 122.820 -0.166 0.000 2.477 47 A HA 0.673 4.993 4.320 0.000 0.000 0.246 47 A C 0.810 178.459 177.584 0.109 0.000 1.078 47 A CA 1.169 53.204 52.037 -0.002 0.000 0.770 47 A CB 0.337 19.352 19.000 0.025 0.000 1.011 47 A HN 2.030 nan 8.150 nan 0.000 0.494 48 S N 1.590 117.384 115.700 0.155 0.000 2.549 48 S HA 0.770 5.240 4.470 0.000 0.000 0.280 48 S C -0.947 173.692 174.600 0.064 0.000 1.109 48 S CA -0.739 57.551 58.200 0.149 0.000 0.905 48 S CB 1.187 64.514 63.200 0.211 0.000 1.081 48 S HN 0.611 nan 8.310 nan 0.000 0.477 49 L N 2.357 123.589 121.223 0.016 0.000 2.385 49 L HA 0.639 4.979 4.340 0.000 0.000 0.273 49 L C -0.790 176.113 176.870 0.056 0.000 0.990 49 L CA -0.617 54.236 54.840 0.022 0.000 0.821 49 L CB 1.965 44.003 42.059 -0.035 0.000 1.279 49 L HN 0.771 nan 8.230 nan 0.000 0.412 50 N N 2.773 121.545 118.700 0.120 0.000 2.581 50 N HA 0.359 5.100 4.740 0.000 0.000 0.279 50 N C -1.777 173.831 175.510 0.164 0.000 1.124 50 N CA -0.207 52.973 53.050 0.216 0.000 0.833 50 N CB 1.945 40.609 38.487 0.295 0.000 1.338 50 N HN 0.225 nan 8.380 nan 0.000 0.533 51 V N 2.069 122.083 119.914 0.166 0.000 2.325 51 V HA 0.512 4.632 4.120 0.000 0.000 0.280 51 V C 1.157 177.346 176.094 0.157 0.000 1.016 51 V CA -0.291 62.089 62.300 0.132 0.000 0.818 51 V CB 0.929 32.813 31.823 0.102 0.000 1.019 51 V HN 0.818 nan 8.190 nan 0.000 0.434 52 G N 3.805 112.698 108.800 0.154 0.000 2.283 52 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 52 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 52 G C 1.018 176.058 174.900 0.233 0.000 1.029 52 G CA 0.609 45.819 45.100 0.184 0.000 0.840 52 G HN 1.164 nan 8.290 nan 0.000 0.505 53 G N -0.622 108.304 108.800 0.210 0.000 2.484 53 G HA2 0.050 4.010 3.960 0.000 0.000 0.218 53 G HA3 0.050 4.010 3.960 0.000 0.000 0.218 53 G C 1.038 176.025 174.900 0.146 0.000 1.130 53 G CA 1.146 46.375 45.100 0.215 0.000 0.784 53 G HN 0.525 nan 8.290 nan 0.000 0.543 54 D N 0.122 120.592 120.400 0.117 0.000 2.339 54 D HA 0.053 4.693 4.640 0.000 0.000 0.217 54 D C 0.619 176.968 176.300 0.081 0.000 1.050 54 D CA 0.179 54.219 54.000 0.066 0.000 0.856 54 D CB 0.382 41.202 40.800 0.032 0.000 0.922 54 D HN 0.233 nan 8.370 nan 0.000 0.518 55 Q N 0.868 120.748 119.800 0.134 0.000 2.340 55 Q HA 0.201 4.541 4.340 0.000 0.000 0.249 55 Q C 0.126 176.176 176.000 0.085 0.000 0.957 55 Q CA -0.215 55.623 55.803 0.057 0.000 0.882 55 Q CB 2.166 30.897 28.738 -0.012 0.000 1.235 55 Q HN -0.070 nan 8.270 nan 0.000 0.439 56 V N 3.260 123.129 119.914 -0.075 0.000 2.498 56 V HA 0.359 4.479 4.120 0.000 0.000 0.279 56 V C -0.240 175.752 176.094 -0.169 0.000 1.048 56 V CA -0.125 62.164 62.300 -0.019 0.000 0.967 56 V CB -0.029 31.774 31.823 -0.033 0.000 0.988 56 V HN 0.492 nan 8.190 nan 0.000 0.473 57 F N 4.186 124.142 119.950 0.010 0.000 2.593 57 F HA 0.596 5.123 4.527 0.000 0.000 0.320 57 F C -2.300 173.505 175.800 0.009 0.000 1.060 57 F CA -2.771 55.235 58.000 0.011 0.000 0.940 57 F CB 1.923 40.930 39.000 0.012 0.000 1.268 57 F HN 0.291 nan 8.300 nan 0.000 0.475 58 P HA 0.053 nan 4.420 nan 0.000 0.264 58 P C -0.194 177.179 177.300 0.121 0.000 1.193 58 P CA 0.377 63.549 63.100 0.120 0.000 0.763 58 P CB 0.734 32.490 31.700 0.093 0.000 0.810 59 A N 4.418 127.286 122.820 0.080 0.000 1.968 59 A HA 0.235 4.555 4.320 0.000 0.000 0.217 59 A C 1.290 178.895 177.584 0.035 0.000 1.169 59 A CA 1.460 53.529 52.037 0.054 0.000 0.638 59 A CB -1.186 17.835 19.000 0.034 0.000 0.812 59 A HN 0.711 nan 8.150 nan 0.000 0.446 60 A N -1.371 121.470 122.820 0.035 0.000 5.684 60 A HA -0.270 4.050 4.320 0.000 0.000 0.306 60 A C 1.518 179.113 177.584 0.019 0.000 1.885 60 A CA 1.503 53.552 52.037 0.020 0.000 0.721 60 A CB -1.849 17.155 19.000 0.006 0.000 1.295 60 A HN 0.991 nan 8.150 nan 0.000 0.386 61 S N 0.309 116.016 115.700 0.011 0.000 2.603 61 S HA 0.035 4.505 4.470 0.000 0.000 0.229 61 S C 1.832 176.446 174.600 0.023 0.000 0.972 61 S CA 1.714 59.922 58.200 0.013 0.000 0.935 61 S CB -0.747 62.455 63.200 0.003 0.000 0.769 61 S HN 1.523 nan 8.310 nan 0.000 0.536 62 T N -0.127 114.442 114.554 0.026 0.000 2.962 62 T HA 0.038 4.388 4.350 0.000 0.000 0.270 62 T C 1.581 176.318 174.700 0.061 0.000 1.088 62 T CA 0.393 62.520 62.100 0.046 0.000 1.127 62 T CB -0.463 68.425 68.868 0.033 0.000 0.883 62 T HN 0.295 nan 8.240 nan 0.000 0.493 63 I N 1.348 121.934 120.570 0.028 0.000 2.700 63 I HA -0.046 4.124 4.170 0.000 0.000 0.261 63 I C 2.140 178.275 176.117 0.030 0.000 1.219 63 I CA 1.089 62.387 61.300 -0.003 0.000 1.463 63 I CB -0.257 37.751 38.000 0.013 0.000 1.092 63 I HN 0.194 nan 8.210 nan 0.000 0.452 64 K N -0.674 119.767 120.400 0.068 0.000 2.211 64 K HA -0.177 4.143 4.320 0.000 0.000 0.203 64 K C 2.003 178.696 176.600 0.156 0.000 1.050 64 K CA 1.251 57.590 56.287 0.088 0.000 0.945 64 K CB -0.374 32.158 32.500 0.053 0.000 0.732 64 K HN 0.307 nan 8.250 nan 0.000 0.451 65 F N 2.878 122.829 119.950 0.002 0.000 2.051 65 F HA -0.071 4.456 4.527 0.001 0.000 0.296 65 F C -1.244 174.583 175.800 0.044 0.000 1.122 65 F CA 0.488 58.495 58.000 0.011 0.000 1.201 65 F CB -1.443 37.543 39.000 -0.023 0.000 0.978 65 F HN -0.094 nan 8.300 nan 0.000 0.472 66 P HA -0.202 nan 4.420 nan 0.000 0.216 66 P C 2.150 179.557 177.300 0.179 0.000 1.150 66 P CA 2.256 65.160 63.100 -0.327 0.000 0.843 66 P CB -0.227 31.077 31.700 -0.660 0.000 0.787 67 I N -1.812 118.882 120.570 0.207 0.000 2.252 67 I HA -0.213 3.957 4.170 0.000 0.000 0.245 67 I C 2.271 178.548 176.117 0.267 0.000 1.102 67 I CA 0.949 62.431 61.300 0.303 0.000 1.385 67 I CB -0.653 37.470 38.000 0.205 0.000 1.064 67 I HN -0.073 nan 8.210 nan 0.000 0.414 68 L N 0.568 121.928 121.223 0.228 0.000 2.046 68 L HA -0.167 4.173 4.340 0.000 0.000 0.208 68 L C 2.425 179.544 176.870 0.415 0.000 1.077 68 L CA 1.685 56.699 54.840 0.291 0.000 0.747 68 L CB -0.319 41.932 42.059 0.321 0.000 0.896 68 L HN -0.026 nan 8.230 nan 0.000 0.432 69 V N -0.159 119.938 119.914 0.305 0.000 2.407 69 V HA -0.292 3.828 4.120 0.000 0.000 0.248 69 V C 2.744 179.093 176.094 0.426 0.000 1.055 69 V CA 1.595 64.047 62.300 0.254 0.000 1.049 69 V CB -1.406 30.305 31.823 -0.186 0.000 0.662 69 V HN 0.597 nan 8.190 nan 0.000 0.455 70 A N -0.372 122.775 122.820 0.544 0.000 1.930 70 A HA -0.208 4.112 4.320 0.000 0.000 0.217 70 A C 2.095 179.843 177.584 0.272 0.000 1.175 70 A CA 1.801 54.110 52.037 0.453 0.000 0.627 70 A CB -0.682 18.508 19.000 0.318 0.000 0.815 70 A HN 0.513 nan 8.150 nan 0.000 0.443 71 F N -0.206 119.800 119.950 0.094 0.000 2.095 71 F HA -0.186 4.342 4.527 0.001 0.000 0.298 71 F C 1.837 177.584 175.800 -0.087 0.000 1.104 71 F CA 1.792 59.749 58.000 -0.072 0.000 1.232 71 F CB -0.469 38.398 39.000 -0.222 0.000 0.987 71 F HN 0.210 nan 8.300 nan 0.000 0.475 72 F N 0.748 120.740 119.950 0.069 0.000 2.259 72 F HA -0.054 4.474 4.527 0.000 0.000 0.298 72 F C 2.491 178.265 175.800 -0.043 0.000 1.088 72 F CA 1.490 59.462 58.000 -0.047 0.000 1.358 72 F CB -0.880 38.174 39.000 0.090 0.000 1.040 72 F HN -0.076 nan 8.300 nan 0.000 0.505 73 K N 0.466 120.993 120.400 0.212 0.000 2.063 73 K HA -0.193 4.128 4.320 0.000 0.000 0.208 73 K C 2.270 178.899 176.600 0.048 0.000 1.048 73 K CA 1.250 57.633 56.287 0.159 0.000 0.928 73 K CB -0.289 32.368 32.500 0.261 0.000 0.713 73 K HN 0.206 nan 8.250 nan 0.000 0.442 74 A N 0.542 123.346 122.820 -0.027 0.000 1.940 74 A HA -0.122 4.198 4.320 0.000 0.000 0.219 74 A C 2.220 179.714 177.584 -0.149 0.000 1.176 74 A CA 1.658 53.635 52.037 -0.101 0.000 0.631 74 A CB -0.573 18.342 19.000 -0.142 0.000 0.814 74 A HN 0.180 nan 8.150 nan 0.000 0.446 75 V N 0.519 120.292 119.914 -0.235 0.000 2.270 75 V HA -0.230 3.890 4.120 0.000 0.000 0.245 75 V C 2.207 178.271 176.094 -0.049 0.000 1.043 75 V CA 2.238 64.425 62.300 -0.188 0.000 1.014 75 V CB -0.855 30.820 31.823 -0.247 0.000 0.645 75 V HN 0.491 nan 8.190 nan 0.000 0.447 76 D N 0.179 120.584 120.400 0.007 0.000 2.149 76 D HA -0.204 4.437 4.640 0.000 0.000 0.194 76 D C 2.083 178.389 176.300 0.011 0.000 1.001 76 D CA 1.495 55.511 54.000 0.027 0.000 0.849 76 D CB -0.217 40.615 40.800 0.052 0.000 0.939 76 D HN 0.569 nan 8.370 nan 0.000 0.449 77 E N -0.747 119.454 120.200 0.001 0.000 2.502 77 E HA 0.172 4.522 4.350 0.000 0.000 0.194 77 E C 1.216 177.807 176.600 -0.015 0.000 1.062 77 E CA 0.376 56.774 56.400 -0.003 0.000 0.867 77 E CB 0.265 29.964 29.700 -0.001 0.000 0.888 77 E HN 0.324 nan 8.360 nan 0.000 0.510 78 G N 1.698 110.483 108.800 -0.025 0.000 2.159 78 G HA2 -0.356 3.604 3.960 0.000 0.000 0.256 78 G HA3 -0.356 3.604 3.960 0.000 0.000 0.256 78 G C 0.946 175.826 174.900 -0.033 0.000 0.977 78 G CA 0.482 45.567 45.100 -0.025 0.000 0.652 78 G HN 0.255 nan 8.290 nan 0.000 0.531 79 R N -0.875 119.598 120.500 -0.045 0.000 2.127 79 R HA 0.307 4.647 4.340 0.000 0.000 0.217 79 R C 0.749 177.018 176.300 -0.053 0.000 1.074 79 R CA 1.289 57.362 56.100 -0.044 0.000 0.991 79 R CB 0.321 30.595 30.300 -0.044 0.000 0.895 79 R HN 0.370 nan 8.270 nan 0.000 0.450 80 V N 0.730 120.589 119.914 -0.091 0.000 2.823 80 V HA 0.264 4.385 4.120 0.000 0.000 0.312 80 V C 0.001 176.028 176.094 -0.113 0.000 1.072 80 V CA -0.918 61.319 62.300 -0.105 0.000 0.937 80 V CB 2.051 33.750 31.823 -0.205 0.000 1.013 80 V HN 0.246 nan 8.190 nan 0.000 0.430 81 T N 0.690 115.211 114.554 -0.055 0.000 2.918 81 T HA 0.525 4.875 4.350 0.000 0.000 0.286 81 T C 0.591 175.298 174.700 0.012 0.000 1.026 81 T CA -0.633 61.450 62.100 -0.028 0.000 1.031 81 T CB 1.512 70.382 68.868 0.003 0.000 1.046 81 T HN 0.174 nan 8.240 nan 0.000 0.479 82 L N 1.274 122.520 121.223 0.039 0.000 2.191 82 L HA 0.006 4.347 4.340 0.000 0.000 0.212 82 L C 2.329 179.271 176.870 0.120 0.000 1.103 82 L CA 1.771 56.683 54.840 0.120 0.000 0.769 82 L CB -1.314 40.829 42.059 0.140 0.000 0.908 82 L HN 0.758 nan 8.230 nan 0.000 0.438 83 Q N -0.843 119.004 119.800 0.080 0.000 2.319 83 Q HA 0.066 4.407 4.340 0.000 0.000 0.209 83 Q C 0.397 176.431 176.000 0.056 0.000 0.884 83 Q CA -0.106 55.736 55.803 0.067 0.000 0.938 83 Q CB -0.101 28.666 28.738 0.049 0.000 1.098 83 Q HN 0.578 nan 8.270 nan 0.000 0.517 84 E N 1.293 121.527 120.200 0.058 0.000 2.404 84 E HA 0.111 4.461 4.350 0.000 0.000 0.261 84 E C -0.431 176.200 176.600 0.052 0.000 1.074 84 E CA -0.405 56.022 56.400 0.046 0.000 0.917 84 E CB 0.673 30.398 29.700 0.041 0.000 0.965 84 E HN -0.067 nan 8.360 nan 0.000 0.433 85 R N 2.766 123.286 120.500 0.033 0.000 2.265 85 R HA 0.318 4.658 4.340 0.000 0.000 0.314 85 R C -0.350 175.971 176.300 0.034 0.000 1.053 85 R CA -0.454 55.661 56.100 0.025 0.000 0.931 85 R CB 0.425 30.721 30.300 -0.007 0.000 1.024 85 R HN 0.539 nan 8.270 nan 0.000 0.457 86 L N 2.376 123.634 121.223 0.059 0.000 2.309 86 L HA 0.379 4.719 4.340 0.000 0.000 0.282 86 L C 0.308 177.224 176.870 0.077 0.000 1.036 86 L CA -0.656 54.224 54.840 0.067 0.000 0.806 86 L CB 1.823 43.930 42.059 0.080 0.000 1.220 86 L HN 0.448 nan 8.230 nan 0.000 0.429 87 T N 3.480 118.065 114.554 0.053 0.000 2.767 87 T HA 0.258 4.608 4.350 0.000 0.000 0.288 87 T C 0.197 174.942 174.700 0.075 0.000 0.963 87 T CA -0.323 61.804 62.100 0.045 0.000 1.019 87 T CB 1.182 70.059 68.868 0.016 0.000 0.923 87 T HN 0.517 nan 8.240 nan 0.000 0.468 88 M N 5.118 124.789 119.600 0.118 0.000 3.011 88 M HA 0.174 4.654 4.480 0.000 0.000 0.292 88 M C 0.156 176.487 176.300 0.052 0.000 1.440 88 M CA -0.355 55.006 55.300 0.102 0.000 1.552 88 M CB -0.306 32.394 32.600 0.167 0.000 1.187 88 M HN 0.436 nan 8.290 nan 0.000 0.520 89 R N 3.769 124.287 120.500 0.031 0.000 2.643 89 R HA 0.100 4.441 4.340 0.000 0.000 0.270 89 R C -1.780 174.526 176.300 0.009 0.000 1.061 89 R CA -1.293 54.817 56.100 0.016 0.000 1.107 89 R CB -0.144 30.162 30.300 0.010 0.000 0.999 89 R HN 0.411 nan 8.270 nan 0.000 0.460 90 P HA -0.206 nan 4.420 nan 0.000 0.218 90 P C 0.499 177.797 177.300 -0.004 0.000 1.148 90 P CA 1.342 64.442 63.100 0.001 0.000 0.822 90 P CB 0.033 31.734 31.700 0.002 0.000 0.784 91 D N -0.758 119.640 120.400 -0.002 0.000 2.371 91 D HA -0.092 4.548 4.640 0.000 0.000 0.221 91 D C 1.495 177.790 176.300 -0.008 0.000 0.986 91 D CA 0.734 54.731 54.000 -0.005 0.000 0.899 91 D CB -0.458 40.340 40.800 -0.003 0.000 0.902 91 D HN 0.263 nan 8.370 nan 0.000 0.530 92 L N 0.159 121.377 121.223 -0.009 0.000 2.556 92 L HA 0.253 4.594 4.340 0.000 0.000 0.226 92 L C 1.139 177.993 176.870 -0.026 0.000 1.089 92 L CA -0.197 54.635 54.840 -0.014 0.000 0.864 92 L CB 0.299 42.353 42.059 -0.008 0.000 1.067 92 L HN -0.141 nan 8.230 nan 0.000 0.477 93 I N 1.229 121.781 120.570 -0.030 0.000 2.618 93 I HA 0.125 4.295 4.170 0.000 0.000 0.284 93 I C 0.413 176.497 176.117 -0.055 0.000 1.146 93 I CA 0.153 61.422 61.300 -0.052 0.000 1.425 93 I CB 0.571 38.540 38.000 -0.052 0.000 1.383 93 I HN 0.029 nan 8.210 nan 0.000 0.562 94 A N 8.797 131.571 122.820 -0.076 0.000 2.475 94 A HA 0.862 5.183 4.320 0.000 0.000 0.301 94 A C -2.586 174.946 177.584 -0.087 0.000 1.059 94 A CA -1.353 50.647 52.037 -0.063 0.000 0.710 94 A CB 1.642 20.613 19.000 -0.048 0.000 1.288 94 A HN 0.450 nan 8.150 nan 0.000 0.408 95 P HA 0.474 nan 4.420 nan 0.000 0.312 95 P C -0.225 177.057 177.300 -0.030 0.000 1.308 95 P CA 0.188 63.257 63.100 -0.052 0.000 0.743 95 P CB 0.389 32.081 31.700 -0.013 0.000 1.364 96 E N -2.633 117.570 120.200 0.006 0.000 3.148 96 E HA -0.238 4.113 4.350 0.000 0.000 0.288 96 E C 0.345 176.960 176.600 0.025 0.000 1.422 96 E CA 1.351 57.769 56.400 0.030 0.000 1.799 96 E CB -2.309 27.408 29.700 0.028 0.000 1.952 96 E HN 0.721 nan 8.360 nan 0.000 0.525 97 A N 1.231 124.062 122.820 0.018 0.000 2.498 97 A HA 0.468 4.788 4.320 0.000 0.000 0.239 97 A C 0.820 178.397 177.584 -0.012 0.000 1.068 97 A CA 1.538 53.585 52.037 0.017 0.000 0.766 97 A CB 0.047 19.050 19.000 0.006 0.000 1.003 97 A HN 1.579 nan 8.150 nan 0.000 0.497 98 G N 0.149 108.951 108.800 0.004 0.000 2.402 98 G HA2 0.354 4.314 3.960 0.000 0.000 0.666 98 G HA3 0.354 4.314 3.960 0.000 0.000 0.666 98 G C 0.145 175.045 174.900 -0.001 0.000 1.402 98 G CA 0.500 45.580 45.100 -0.034 0.000 0.920 98 G HN 1.776 nan 8.290 nan 0.000 0.651 99 T N -0.808 113.738 114.554 -0.012 0.000 3.040 99 T HA 0.211 4.561 4.350 0.000 0.000 0.252 99 T C 2.458 177.137 174.700 -0.034 0.000 1.064 99 T CA 1.078 63.214 62.100 0.061 0.000 1.110 99 T CB -0.086 68.802 68.868 0.034 0.000 0.921 99 T HN 0.475 nan 8.240 nan 0.000 0.480 100 L N 1.771 122.900 121.223 -0.156 0.000 2.083 100 L HA -0.135 4.205 4.340 0.000 0.000 0.209 100 L C 3.179 179.951 176.870 -0.163 0.000 1.083 100 L CA 1.838 56.552 54.840 -0.210 0.000 0.752 100 L CB -0.881 40.993 42.059 -0.310 0.000 0.899 100 L HN 0.490 nan 8.230 nan 0.000 0.433 101 Q N 0.033 119.670 119.800 -0.271 0.000 2.248 101 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 101 Q C 1.111 176.872 176.000 -0.398 0.000 0.984 101 Q CA 1.916 57.490 55.803 -0.382 0.000 0.875 101 Q CB -0.530 27.864 28.738 -0.574 0.000 0.910 101 Q HN 0.521 nan 8.270 nan 0.000 0.433 102 Y N 0.889 121.188 120.300 -0.002 0.000 2.532 102 Y HA 0.286 4.836 4.550 0.000 0.000 0.283 102 Y C 0.586 176.501 175.900 0.025 0.000 1.181 102 Y CA -0.330 57.776 58.100 0.010 0.000 1.256 102 Y CB 0.231 38.693 38.460 0.004 0.000 1.112 102 Y HN 0.078 nan 8.280 nan 0.000 0.521 103 Q N 0.441 120.313 119.800 0.119 0.000 2.194 103 Q HA 0.273 4.614 4.340 0.000 0.000 0.245 103 Q C -0.040 176.020 176.000 0.100 0.000 0.993 103 Q CA -0.937 54.943 55.803 0.129 0.000 0.930 103 Q CB 1.055 29.906 28.738 0.188 0.000 1.238 103 Q HN -0.010 nan 8.270 nan 0.000 0.486 104 K N 2.125 122.580 120.400 0.093 0.000 2.401 104 K HA 0.219 4.540 4.320 0.000 0.000 0.278 104 K C -2.211 174.424 176.600 0.058 0.000 1.018 104 K CA -1.723 54.601 56.287 0.061 0.000 0.981 104 K CB -0.703 31.823 32.500 0.042 0.000 0.933 104 K HN 0.338 nan 8.250 nan 0.000 0.477 105 P HA -0.063 nan 4.420 nan 0.000 0.265 105 P C -0.533 176.784 177.300 0.028 0.000 1.187 105 P CA 0.340 63.460 63.100 0.033 0.000 0.766 105 P CB 0.113 31.825 31.700 0.020 0.000 0.820 106 N N -1.809 116.909 118.700 0.031 0.000 2.741 106 N HA -0.168 4.573 4.740 0.000 0.000 0.251 106 N C -0.272 175.232 175.510 -0.010 0.000 1.112 106 N CA 0.666 53.725 53.050 0.015 0.000 0.750 106 N CB -1.512 36.977 38.487 0.003 0.000 1.119 106 N HN 0.594 nan 8.380 nan 0.000 0.561 107 S N -0.283 115.419 115.700 0.003 0.000 2.585 107 S HA 0.307 4.777 4.470 0.000 0.000 0.273 107 S C 0.041 174.489 174.600 -0.254 0.000 1.339 107 S CA -0.391 57.741 58.200 -0.113 0.000 1.028 107 S CB 1.755 64.930 63.200 -0.043 0.000 0.906 107 S HN 0.191 nan 8.310 nan 0.000 0.528 108 Q N 0.654 120.129 119.800 -0.542 0.000 2.365 108 Q HA 0.559 4.900 4.340 0.000 0.000 0.269 108 Q C -1.782 173.708 176.000 -0.850 0.000 1.061 108 Q CA -0.583 54.947 55.803 -0.455 0.000 0.816 108 Q CB 1.934 30.546 28.738 -0.210 0.000 1.325 108 Q HN 0.786 nan 8.270 nan 0.000 0.446 109 Y N -0.540 119.759 120.300 -0.001 0.000 2.504 109 Y HA 0.509 5.059 4.550 0.001 0.000 0.344 109 Y C -0.184 175.719 175.900 0.004 0.000 1.023 109 Y CA -1.107 56.992 58.100 -0.002 0.000 1.020 109 Y CB 1.710 40.162 38.460 -0.012 0.000 1.282 109 Y HN 0.734 nan 8.280 nan 0.000 0.454 110 A N 1.297 124.203 122.820 0.142 0.000 2.531 110 A HA 0.434 4.754 4.320 0.000 0.000 0.236 110 A C 1.356 179.003 177.584 0.104 0.000 1.062 110 A CA 0.409 52.508 52.037 0.103 0.000 0.760 110 A CB -0.038 19.016 19.000 0.090 0.000 0.995 110 A HN 1.149 nan 8.150 nan 0.000 0.501 111 A N 2.032 124.920 122.820 0.113 0.000 1.940 111 A HA -0.100 4.221 4.320 0.000 0.000 0.219 111 A C 1.938 179.555 177.584 0.056 0.000 1.176 111 A CA 1.889 53.999 52.037 0.122 0.000 0.631 111 A CB -0.558 18.601 19.000 0.265 0.000 0.814 111 A HN 1.193 nan 8.150 nan 0.000 0.446 112 L N 0.178 121.483 121.223 0.135 0.000 2.017 112 L HA -0.170 4.170 4.340 0.000 0.000 0.208 112 L C 2.208 179.074 176.870 -0.006 0.000 1.073 112 L CA 2.491 57.387 54.840 0.094 0.000 0.745 112 L CB -0.820 41.339 42.059 0.167 0.000 0.894 112 L HN 0.546 nan 8.230 nan 0.000 0.432 113 E N -1.086 119.129 120.200 0.024 0.000 2.070 113 E HA -0.248 4.103 4.350 0.000 0.000 0.197 113 E C 2.121 178.678 176.600 -0.071 0.000 1.004 113 E CA 1.832 58.235 56.400 0.005 0.000 0.805 113 E CB -0.335 29.401 29.700 0.061 0.000 0.744 113 E HN 0.417 nan 8.360 nan 0.000 0.451 114 V N 1.340 121.196 119.914 -0.097 0.000 2.261 114 V HA -0.296 3.824 4.120 0.000 0.000 0.246 114 V C 2.358 178.300 176.094 -0.252 0.000 1.047 114 V CA 1.912 64.110 62.300 -0.169 0.000 1.015 114 V CB -0.867 30.873 31.823 -0.140 0.000 0.642 114 V HN 0.359 nan 8.190 nan 0.000 0.446 115 A N -0.609 121.956 122.820 -0.426 0.000 1.940 115 A HA -0.254 4.066 4.320 0.000 0.000 0.219 115 A C 2.197 179.640 177.584 -0.235 0.000 1.176 115 A CA 1.957 53.675 52.037 -0.531 0.000 0.631 115 A CB -0.468 17.836 19.000 -1.161 0.000 0.814 115 A HN 0.641 nan 8.150 nan 0.000 0.446 116 E N -0.244 119.872 120.200 -0.140 0.000 2.031 116 E HA -0.158 4.193 4.350 0.000 0.000 0.193 116 E C 2.004 178.568 176.600 -0.061 0.000 0.994 116 E CA 1.279 57.651 56.400 -0.046 0.000 0.800 116 E CB -0.325 29.372 29.700 -0.005 0.000 0.752 116 E HN 0.655 nan 8.360 nan 0.000 0.447 117 L N 0.723 121.894 121.223 -0.087 0.000 2.131 117 L HA -0.169 4.171 4.340 0.000 0.000 0.210 117 L C 2.756 179.574 176.870 -0.086 0.000 1.092 117 L CA 0.787 55.574 54.840 -0.088 0.000 0.759 117 L CB -0.384 41.603 42.059 -0.120 0.000 0.903 117 L HN 0.242 nan 8.230 nan 0.000 0.435 118 M N -0.257 119.281 119.600 -0.103 0.000 2.144 118 M HA -0.271 4.209 4.480 0.000 0.000 0.260 118 M C 1.986 178.256 176.300 -0.051 0.000 1.067 118 M CA 1.934 57.185 55.300 -0.082 0.000 1.095 118 M CB 0.090 32.629 32.600 -0.102 0.000 1.365 118 M HN 0.147 nan 8.290 nan 0.000 0.406 119 I N -0.487 120.056 120.570 -0.045 0.000 2.685 119 I HA -0.108 4.063 4.170 0.000 0.000 0.251 119 I C 2.641 178.723 176.117 -0.059 0.000 1.102 119 I CA 1.653 62.931 61.300 -0.036 0.000 1.442 119 I CB -1.685 36.309 38.000 -0.011 0.000 1.194 119 I HN 0.435 nan 8.210 nan 0.000 0.448 120 T N 1.028 115.552 114.554 -0.051 0.000 2.684 120 T HA -0.143 4.208 4.350 0.000 0.000 0.267 120 T C 1.562 176.234 174.700 -0.047 0.000 1.036 120 T CA 1.647 63.717 62.100 -0.051 0.000 1.148 120 T CB -0.687 68.161 68.868 -0.033 0.000 0.863 120 T HN 0.505 nan 8.240 nan 0.000 0.436 121 I N -3.065 117.481 120.570 -0.041 0.000 4.081 121 I HA 0.554 4.725 4.170 0.000 0.000 0.333 121 I C 0.804 176.903 176.117 -0.030 0.000 1.413 121 I CA -0.431 60.851 61.300 -0.031 0.000 1.110 121 I CB 0.247 38.234 38.000 -0.022 0.000 1.082 121 I HN 0.177 nan 8.210 nan 0.000 0.402 122 S N 2.472 118.149 115.700 -0.038 0.000 3.682 122 S HA -0.201 4.270 4.470 0.000 0.000 0.354 122 S C 0.276 174.855 174.600 -0.035 0.000 1.034 122 S CA 0.780 58.960 58.200 -0.033 0.000 1.084 122 S CB -1.719 61.467 63.200 -0.024 0.000 0.903 122 S HN 0.792 nan 8.310 nan 0.000 0.470 123 D N 1.241 121.610 120.400 -0.051 0.000 2.389 123 D HA 0.078 4.718 4.640 0.000 0.000 0.263 123 D C 1.408 177.669 176.300 -0.066 0.000 1.255 123 D CA -0.023 53.938 54.000 -0.066 0.000 0.914 123 D CB 0.213 40.956 40.800 -0.095 0.000 1.116 123 D HN 0.458 nan 8.370 nan 0.000 0.502 124 N N 2.355 121.020 118.700 -0.058 0.000 2.188 124 N HA -0.119 4.621 4.740 0.000 0.000 0.184 124 N C 1.476 176.951 175.510 -0.058 0.000 1.018 124 N CA 1.015 54.037 53.050 -0.047 0.000 0.858 124 N CB 0.030 38.496 38.487 -0.036 0.000 0.989 124 N HN 0.442 nan 8.380 nan 0.000 0.426 125 T N 1.509 116.014 114.554 -0.082 0.000 2.708 125 T HA -0.082 4.268 4.350 0.000 0.000 0.266 125 T C 2.107 176.755 174.700 -0.087 0.000 1.037 125 T CA 1.406 63.453 62.100 -0.087 0.000 1.146 125 T CB -0.381 68.416 68.868 -0.117 0.000 0.865 125 T HN 0.319 nan 8.240 nan 0.000 0.435 126 A N 1.490 124.243 122.820 -0.112 0.000 1.917 126 A HA -0.189 4.131 4.320 0.000 0.000 0.219 126 A C 2.553 180.079 177.584 -0.097 0.000 1.182 126 A CA 2.308 54.272 52.037 -0.122 0.000 0.633 126 A CB -1.374 17.538 19.000 -0.147 0.000 0.819 126 A HN 0.512 nan 8.150 nan 0.000 0.448 127 T N 0.696 115.206 114.554 -0.073 0.000 2.708 127 T HA -0.130 4.221 4.350 0.000 0.000 0.266 127 T C 1.788 176.471 174.700 -0.029 0.000 1.037 127 T CA 1.440 63.513 62.100 -0.046 0.000 1.146 127 T CB -0.427 68.427 68.868 -0.022 0.000 0.865 127 T HN 0.528 nan 8.240 nan 0.000 0.435 128 N N 1.169 119.852 118.700 -0.028 0.000 2.223 128 N HA 0.037 4.778 4.740 0.000 0.000 0.185 128 N C 1.818 177.318 175.510 -0.017 0.000 1.016 128 N CA 0.968 54.008 53.050 -0.017 0.000 0.863 128 N CB -0.362 38.114 38.487 -0.019 0.000 0.983 128 N HN 0.439 nan 8.380 nan 0.000 0.429 129 M N -0.014 119.569 119.600 -0.029 0.000 2.175 129 M HA -0.051 4.429 4.480 0.000 0.000 0.264 129 M C 1.539 177.830 176.300 -0.016 0.000 1.063 129 M CA 0.980 56.269 55.300 -0.018 0.000 1.119 129 M CB -0.060 32.528 32.600 -0.021 0.000 1.377 129 M HN 0.021 nan 8.290 nan 0.000 0.415 130 I N 0.411 120.957 120.570 -0.040 0.000 2.233 130 I HA -0.206 3.964 4.170 0.000 0.000 0.243 130 I C 2.353 178.481 176.117 0.019 0.000 1.093 130 I CA 1.626 62.909 61.300 -0.028 0.000 1.380 130 I CB -1.048 36.889 38.000 -0.105 0.000 1.067 130 I HN 0.295 nan 8.210 nan 0.000 0.413 131 I N 1.080 121.657 120.570 0.012 0.000 2.163 131 I HA -0.356 3.815 4.170 0.000 0.000 0.243 131 I C 2.336 178.456 176.117 0.005 0.000 1.085 131 I CA 2.006 63.316 61.300 0.016 0.000 1.347 131 I CB -0.462 37.548 38.000 0.017 0.000 1.044 131 I HN 0.241 nan 8.210 nan 0.000 0.408 132 D N 0.618 121.020 120.400 0.003 0.000 2.104 132 D HA -0.268 4.372 4.640 0.000 0.000 0.194 132 D C 2.255 178.559 176.300 0.007 0.000 0.994 132 D CA 1.331 55.332 54.000 0.001 0.000 0.830 132 D CB 0.027 40.828 40.800 0.002 0.000 0.959 132 D HN -0.017 nan 8.370 nan 0.000 0.452 133 R N 0.024 120.537 120.500 0.022 0.000 2.115 133 R HA 0.084 4.424 4.340 0.000 0.000 0.230 133 R C 1.754 178.073 176.300 0.031 0.000 1.111 133 R CA 0.968 57.090 56.100 0.035 0.000 0.976 133 R CB -0.461 29.879 30.300 0.066 0.000 0.870 133 R HN 0.308 nan 8.270 nan 0.000 0.445 134 L N -0.679 120.563 121.223 0.032 0.000 2.627 134 L HA 0.265 4.605 4.340 0.000 0.000 0.233 134 L C 0.909 177.762 176.870 -0.029 0.000 1.144 134 L CA 0.520 55.367 54.840 0.011 0.000 0.892 134 L CB 0.014 42.091 42.059 0.030 0.000 1.039 134 L HN 0.579 nan 8.230 nan 0.000 0.442 135 G N -0.522 108.263 108.800 -0.026 0.000 2.144 135 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 135 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 135 G C 0.559 175.429 174.900 -0.050 0.000 0.988 135 G CA -0.119 44.956 45.100 -0.041 0.000 0.659 135 G HN 0.839 nan 8.290 nan 0.000 0.522 136 G N -1.616 107.157 108.800 -0.045 0.000 2.712 136 G HA2 0.389 4.349 3.960 0.000 0.000 0.683 136 G HA3 0.389 4.349 3.960 0.000 0.000 0.683 136 G C 1.062 175.920 174.900 -0.070 0.000 1.320 136 G CA 0.817 45.890 45.100 -0.045 0.000 0.847 136 G HN 1.859 nan 8.290 nan 0.000 0.553 137 A N -0.094 122.694 122.820 -0.053 0.000 1.883 137 A HA 0.247 4.567 4.320 0.000 0.000 0.217 137 A C 3.050 180.570 177.584 -0.106 0.000 1.186 137 A CA 3.900 55.901 52.037 -0.060 0.000 0.624 137 A CB -1.128 17.862 19.000 -0.017 0.000 0.822 137 A HN 2.560 nan 8.150 nan 0.000 0.444 138 A N -0.342 122.426 122.820 -0.087 0.000 1.883 138 A HA -0.226 4.095 4.320 0.000 0.000 0.217 138 A C 1.982 179.474 177.584 -0.154 0.000 1.186 138 A CA 2.364 54.341 52.037 -0.100 0.000 0.624 138 A CB -0.638 18.319 19.000 -0.072 0.000 0.822 138 A HN 0.599 nan 8.150 nan 0.000 0.444 139 E N 0.144 120.251 120.200 -0.155 0.000 2.058 139 E HA -0.175 4.175 4.350 0.000 0.000 0.194 139 E C 1.857 178.267 176.600 -0.316 0.000 0.997 139 E CA 1.582 57.867 56.400 -0.193 0.000 0.801 139 E CB -0.414 29.196 29.700 -0.149 0.000 0.746 139 E HN 0.600 nan 8.360 nan 0.000 0.450 140 L N 0.427 121.422 121.223 -0.381 0.000 2.046 140 L HA -0.190 4.151 4.340 0.000 0.000 0.208 140 L C 2.188 178.389 176.870 -1.115 0.000 1.077 140 L CA 1.219 55.626 54.840 -0.722 0.000 0.747 140 L CB -0.627 41.090 42.059 -0.570 0.000 0.896 140 L HN 0.209 nan 8.230 nan 0.000 0.432 141 N N -0.059 118.271 118.700 -0.617 0.000 2.149 141 N HA -0.256 4.484 4.740 0.000 0.000 0.188 141 N C 1.797 177.133 175.510 -0.289 0.000 1.019 141 N CA 1.212 54.054 53.050 -0.347 0.000 0.857 141 N CB -0.272 38.155 38.487 -0.100 0.000 0.997 141 N HN 0.427 nan 8.380 nan 0.000 0.426 142 Q N 0.494 120.116 119.800 -0.298 0.000 2.084 142 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 142 Q C 1.940 177.738 176.000 -0.337 0.000 0.978 142 Q CA 1.471 57.127 55.803 -0.246 0.000 0.844 142 Q CB 0.020 28.633 28.738 -0.208 0.000 0.898 142 Q HN 0.200 nan 8.270 nan 0.000 0.426 143 Q N -0.186 119.295 119.800 -0.532 0.000 2.084 143 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 143 Q C 1.577 177.123 176.000 -0.757 0.000 0.978 143 Q CA 1.771 57.116 55.803 -0.763 0.000 0.844 143 Q CB -0.346 27.828 28.738 -0.941 0.000 0.898 143 Q HN 0.412 nan 8.270 nan 0.000 0.426 144 F N 0.623 120.304 119.950 -0.448 0.000 2.095 144 F HA -0.190 4.338 4.527 0.001 0.000 0.298 144 F C 2.330 178.086 175.800 -0.073 0.000 1.104 144 F CA 1.203 59.110 58.000 -0.155 0.000 1.232 144 F CB -1.185 37.793 39.000 -0.037 0.000 0.987 144 F HN 0.191 nan 8.300 nan 0.000 0.475 145 Q N 0.585 120.423 119.800 0.063 0.000 2.096 145 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 145 Q C 2.099 178.105 176.000 0.011 0.000 0.982 145 Q CA 1.571 57.393 55.803 0.032 0.000 0.850 145 Q CB -0.698 28.032 28.738 -0.013 0.000 0.901 145 Q HN 0.558 nan 8.270 nan 0.000 0.422 146 E N -0.901 119.250 120.200 -0.083 0.000 2.268 146 E HA -0.149 4.202 4.350 0.000 0.000 0.195 146 E C 1.321 177.968 176.600 0.078 0.000 0.995 146 E CA 0.325 56.687 56.400 -0.064 0.000 0.836 146 E CB -0.006 29.594 29.700 -0.166 0.000 0.763 146 E HN 0.415 nan 8.360 nan 0.000 0.491 147 W N 0.098 121.423 121.300 0.042 0.000 3.180 147 W HA 0.207 4.867 4.660 0.000 0.000 0.254 147 W C 1.334 177.860 176.519 0.011 0.000 1.318 147 W CA 0.968 58.331 57.345 0.030 0.000 1.608 147 W CB -0.005 29.481 29.460 0.044 0.000 1.124 147 W HN 0.196 nan 8.180 nan 0.000 0.694 148 G N 0.247 109.168 108.800 0.201 0.000 2.157 148 G HA2 -0.280 3.680 3.960 0.000 0.000 0.239 148 G HA3 -0.280 3.680 3.960 0.000 0.000 0.239 148 G C 0.184 175.139 174.900 0.090 0.000 0.982 148 G CA -0.221 44.945 45.100 0.110 0.000 0.650 148 G HN 0.166 nan 8.290 nan 0.000 0.527 149 L N 1.488 122.793 121.223 0.135 0.000 2.423 149 L HA 0.270 4.610 4.340 0.000 0.000 0.249 149 L C 1.681 178.596 176.870 0.075 0.000 1.276 149 L CA -0.402 54.493 54.840 0.092 0.000 1.199 149 L CB -0.107 42.017 42.059 0.108 0.000 1.407 149 L HN 0.273 nan 8.230 nan 0.000 0.410 150 E N 0.755 120.982 120.200 0.046 0.000 2.171 150 E HA -0.190 4.161 4.350 0.000 0.000 0.197 150 E C 0.714 177.337 176.600 0.037 0.000 0.997 150 E CA 1.103 57.525 56.400 0.036 0.000 0.810 150 E CB 0.129 29.840 29.700 0.018 0.000 0.738 150 E HN 0.646 nan 8.360 nan 0.000 0.467 151 N N 0.309 119.029 118.700 0.033 0.000 2.204 151 N HA 0.037 4.778 4.740 0.000 0.000 0.219 151 N C -0.645 174.887 175.510 0.038 0.000 1.151 151 N CA 0.200 53.271 53.050 0.034 0.000 0.867 151 N CB 1.346 39.852 38.487 0.032 0.000 1.043 151 N HN -0.094 nan 8.380 nan 0.000 0.516 152 T N 1.390 115.966 114.554 0.037 0.000 2.762 152 T HA 0.429 4.779 4.350 0.000 0.000 0.303 152 T C -0.117 174.659 174.700 0.127 0.000 0.977 152 T CA -0.225 61.873 62.100 -0.004 0.000 0.961 152 T CB 1.378 70.140 68.868 -0.177 0.000 0.944 152 T HN -0.257 nan 8.240 nan 0.000 0.481 153 V N 5.165 125.153 119.914 0.123 0.000 2.668 153 V HA 0.432 4.553 4.120 0.000 0.000 0.304 153 V C -0.341 175.841 176.094 0.147 0.000 1.071 153 V CA -0.919 61.482 62.300 0.167 0.000 0.894 153 V CB 2.030 33.911 31.823 0.096 0.000 1.008 153 V HN 0.800 nan 8.190 nan 0.000 0.425 154 I N 4.527 125.205 120.570 0.180 0.000 2.301 154 I HA 0.355 4.525 4.170 0.000 0.000 0.292 154 I C 0.848 177.005 176.117 0.067 0.000 1.046 154 I CA -0.095 61.280 61.300 0.125 0.000 1.282 154 I CB 0.813 38.899 38.000 0.143 0.000 1.409 154 I HN 0.612 nan 8.210 nan 0.000 0.484 155 N N 4.453 123.184 118.700 0.052 0.000 2.368 155 N HA 0.153 4.894 4.740 0.000 0.000 0.178 155 N C 0.007 175.532 175.510 0.025 0.000 1.076 155 N CA 0.403 53.473 53.050 0.033 0.000 0.889 155 N CB 0.430 38.935 38.487 0.030 0.000 1.040 155 N HN 0.566 nan 8.380 nan 0.000 0.463 156 N N 0.089 118.806 118.700 0.030 0.000 2.494 156 N HA 0.373 5.113 4.740 0.000 0.000 0.270 156 N C -2.836 172.688 175.510 0.024 0.000 1.285 156 N CA -0.938 52.126 53.050 0.023 0.000 0.812 156 N CB 2.520 41.020 38.487 0.022 0.000 1.557 156 N HN -0.174 nan 8.380 nan 0.000 0.487 157 P HA 0.190 nan 4.420 nan 0.000 0.272 157 P C -0.117 177.191 177.300 0.014 0.000 1.240 157 P CA -0.448 62.660 63.100 0.013 0.000 0.791 157 P CB 0.747 32.450 31.700 0.005 0.000 0.978 158 L N 2.909 124.138 121.223 0.010 0.000 2.436 158 L HA 0.149 4.490 4.340 0.000 0.000 0.265 158 L C -1.090 175.780 176.870 -0.000 0.000 1.168 158 L CA -1.405 53.440 54.840 0.008 0.000 0.815 158 L CB 0.214 42.275 42.059 0.003 0.000 1.109 158 L HN 0.360 nan 8.230 nan 0.000 0.462 159 P HA -0.058 nan 4.420 nan 0.000 0.241 159 P C 0.123 177.435 177.300 0.020 0.000 1.191 159 P CA 0.171 63.278 63.100 0.011 0.000 0.771 159 P CB 0.140 31.848 31.700 0.013 0.000 0.929 160 D N -0.527 119.886 120.400 0.022 0.000 2.735 160 D HA -0.172 4.468 4.640 0.000 0.000 0.235 160 D C 0.935 177.256 176.300 0.035 0.000 1.175 160 D CA 0.281 54.298 54.000 0.028 0.000 0.683 160 D CB -0.907 39.911 40.800 0.030 0.000 1.008 160 D HN -0.074 nan 8.370 nan 0.000 0.416 161 M N 0.056 119.681 119.600 0.042 0.000 2.446 161 M HA -0.094 4.386 4.480 0.000 0.000 0.263 161 M C 1.841 178.179 176.300 0.065 0.000 1.066 161 M CA 1.242 56.576 55.300 0.058 0.000 1.087 161 M CB -0.433 32.215 32.600 0.080 0.000 1.406 161 M HN 0.265 nan 8.290 nan 0.000 0.459 162 K N -0.244 120.187 120.400 0.053 0.000 2.418 162 K HA 0.143 4.463 4.320 0.000 0.000 0.195 162 K C 0.949 177.576 176.600 0.046 0.000 1.035 162 K CA 0.559 56.877 56.287 0.051 0.000 1.003 162 K CB 0.017 32.542 32.500 0.040 0.000 0.793 162 K HN 0.512 nan 8.250 nan 0.000 0.494 163 G N 2.092 110.918 108.800 0.042 0.000 2.212 163 G HA2 -0.280 3.680 3.960 0.000 0.000 0.255 163 G HA3 -0.280 3.680 3.960 0.000 0.000 0.255 163 G C 0.766 175.690 174.900 0.040 0.000 1.062 163 G CA 0.675 45.801 45.100 0.042 0.000 0.815 163 G HN 0.408 nan 8.290 nan 0.000 0.497 164 T N -2.269 112.307 114.554 0.036 0.000 2.857 164 T HA 0.003 4.353 4.350 0.000 0.000 0.266 164 T C 1.093 175.816 174.700 0.038 0.000 1.048 164 T CA 1.100 63.220 62.100 0.033 0.000 1.139 164 T CB 0.007 68.892 68.868 0.029 0.000 0.874 164 T HN 0.355 nan 8.240 nan 0.000 0.455 165 N N 2.151 120.877 118.700 0.044 0.000 2.492 165 N HA 0.330 5.070 4.740 0.000 0.000 0.262 165 N C -0.414 175.128 175.510 0.054 0.000 1.202 165 N CA 0.274 53.355 53.050 0.052 0.000 0.926 165 N CB 1.196 39.716 38.487 0.056 0.000 1.078 165 N HN 0.378 nan 8.380 nan 0.000 0.454 166 T N -0.318 114.269 114.554 0.056 0.000 2.907 166 T HA 0.647 4.997 4.350 0.000 0.000 0.292 166 T C -0.418 174.311 174.700 0.048 0.000 1.043 166 T CA -0.390 61.745 62.100 0.059 0.000 1.003 166 T CB 1.485 70.384 68.868 0.051 0.000 1.084 166 T HN 0.472 nan 8.240 nan 0.000 0.483 167 T N 0.636 115.230 114.554 0.067 0.000 2.645 167 T HA 0.740 5.090 4.350 0.000 0.000 0.300 167 T C -1.465 173.297 174.700 0.104 0.000 1.210 167 T CA -0.193 61.934 62.100 0.045 0.000 1.034 167 T CB 1.127 69.997 68.868 0.003 0.000 1.537 167 T HN 0.972 nan 8.240 nan 0.000 0.492 168 S N 0.280 116.028 115.700 0.080 0.000 2.599 168 S HA 0.641 5.111 4.470 0.000 0.000 0.287 168 S C -2.433 172.202 174.600 0.059 0.000 1.105 168 S CA -1.234 57.043 58.200 0.127 0.000 0.899 168 S CB 1.649 64.907 63.200 0.098 0.000 1.100 168 S HN 0.453 nan 8.310 nan 0.000 0.482 169 P HA -0.118 nan 4.420 nan 0.000 0.216 169 P C 1.633 178.940 177.300 0.012 0.000 1.153 169 P CA 1.098 64.207 63.100 0.015 0.000 0.858 169 P CB 0.025 31.743 31.700 0.031 0.000 0.789 170 R N 0.391 120.865 120.500 -0.044 0.000 2.096 170 R HA -0.175 4.165 4.340 0.000 0.000 0.240 170 R C 1.761 177.974 176.300 -0.145 0.000 1.139 170 R CA 2.092 58.056 56.100 -0.228 0.000 0.952 170 R CB -1.549 28.610 30.300 -0.235 0.000 0.854 170 R HN 0.065 nan 8.270 nan 0.000 0.436 171 D N -0.111 120.249 120.400 -0.066 0.000 2.104 171 D HA -0.148 4.492 4.640 0.000 0.000 0.194 171 D C 1.941 178.227 176.300 -0.022 0.000 0.994 171 D CA 1.617 55.590 54.000 -0.044 0.000 0.830 171 D CB -0.193 40.588 40.800 -0.032 0.000 0.959 171 D HN 0.262 nan 8.370 nan 0.000 0.452 172 L N 0.303 121.536 121.223 0.017 0.000 2.027 172 L HA -0.099 4.241 4.340 0.000 0.000 0.206 172 L C 2.507 179.479 176.870 0.169 0.000 1.074 172 L CA 1.143 56.050 54.840 0.112 0.000 0.745 172 L CB -0.449 41.676 42.059 0.111 0.000 0.898 172 L HN -0.021 nan 8.230 nan 0.000 0.433 173 A N -0.479 122.402 122.820 0.101 0.000 1.933 173 A HA -0.176 4.144 4.320 0.000 0.000 0.218 173 A C 2.355 180.011 177.584 0.120 0.000 1.175 173 A CA 2.284 54.404 52.037 0.139 0.000 0.628 173 A CB -0.822 18.330 19.000 0.254 0.000 0.814 173 A HN 0.386 nan 8.150 nan 0.000 0.444 174 T N -0.107 114.463 114.554 0.026 0.000 2.857 174 T HA -0.061 4.290 4.350 0.000 0.000 0.266 174 T C 1.816 176.516 174.700 0.001 0.000 1.048 174 T CA 1.244 63.336 62.100 -0.012 0.000 1.139 174 T CB -0.308 68.505 68.868 -0.091 0.000 0.874 174 T HN 0.273 nan 8.240 nan 0.000 0.455 175 L N 1.120 122.337 121.223 -0.010 0.000 2.012 175 L HA -0.037 4.303 4.340 0.000 0.000 0.210 175 L C 2.361 179.264 176.870 0.056 0.000 1.073 175 L CA 1.834 56.621 54.840 -0.088 0.000 0.748 175 L CB -0.670 41.229 42.059 -0.267 0.000 0.891 175 L HN 0.172 nan 8.230 nan 0.000 0.431 176 M N -1.407 118.353 119.600 0.267 0.000 2.159 176 M HA -0.170 4.310 4.480 0.000 0.000 0.263 176 M C 1.977 178.347 176.300 0.116 0.000 1.063 176 M CA 1.635 57.091 55.300 0.260 0.000 1.110 176 M CB -0.659 32.027 32.600 0.143 0.000 1.374 176 M HN 0.317 nan 8.290 nan 0.000 0.411 177 L N 0.063 121.349 121.223 0.105 0.000 2.017 177 L HA -0.207 4.134 4.340 0.000 0.000 0.208 177 L C 2.097 178.997 176.870 0.050 0.000 1.073 177 L CA 1.984 56.883 54.840 0.099 0.000 0.745 177 L CB -0.708 41.424 42.059 0.122 0.000 0.894 177 L HN 0.291 nan 8.230 nan 0.000 0.432 178 K N -0.834 119.570 120.400 0.006 0.000 2.026 178 K HA -0.157 4.163 4.320 0.000 0.000 0.208 178 K C 2.007 178.582 176.600 -0.042 0.000 1.048 178 K CA 1.486 57.750 56.287 -0.037 0.000 0.929 178 K CB -0.253 32.184 32.500 -0.105 0.000 0.713 178 K HN 0.224 nan 8.250 nan 0.000 0.439 179 I N 0.902 121.448 120.570 -0.040 0.000 2.179 179 I HA -0.169 4.002 4.170 0.000 0.000 0.242 179 I C 2.529 178.641 176.117 -0.008 0.000 1.088 179 I CA 1.650 62.934 61.300 -0.027 0.000 1.357 179 I CB -1.808 36.211 38.000 0.033 0.000 1.051 179 I HN 0.287 nan 8.210 nan 0.000 0.409 180 G N 0.584 109.391 108.800 0.012 0.000 2.469 180 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 180 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 180 G C 1.426 176.329 174.900 0.005 0.000 1.136 180 G CA 0.338 45.442 45.100 0.006 0.000 0.759 180 G HN 0.403 nan 8.290 nan 0.000 0.562 181 Q N -0.055 119.752 119.800 0.012 0.000 2.472 181 Q HA 0.121 4.461 4.340 0.000 0.000 0.208 181 Q C 1.794 177.793 176.000 -0.001 0.000 0.958 181 Q CA 0.809 56.619 55.803 0.011 0.000 0.932 181 Q CB 0.245 28.997 28.738 0.023 0.000 1.007 181 Q HN 0.639 nan 8.270 nan 0.000 0.508 182 G N 1.156 109.949 108.800 -0.012 0.000 2.134 182 G HA2 -0.220 3.740 3.960 0.000 0.000 0.209 182 G HA3 -0.220 3.740 3.960 0.000 0.000 0.209 182 G C -0.176 174.712 174.900 -0.019 0.000 0.993 182 G CA -0.015 45.075 45.100 -0.017 0.000 0.669 182 G HN 0.362 nan 8.290 nan 0.000 0.519 183 E N -0.398 119.784 120.200 -0.029 0.000 2.342 183 E HA 0.644 4.995 4.350 0.000 0.000 0.257 183 E C 1.604 178.167 176.600 -0.061 0.000 1.150 183 E CA -0.373 56.006 56.400 -0.035 0.000 0.926 183 E CB 0.844 30.518 29.700 -0.042 0.000 1.074 183 E HN 0.186 nan 8.360 nan 0.000 0.449 184 I N -2.353 118.194 120.570 -0.038 0.000 4.497 184 I HA -0.370 3.800 4.170 0.000 0.000 0.059 184 I C 0.294 176.424 176.117 0.022 0.000 0.607 184 I CA 1.571 62.858 61.300 -0.022 0.000 0.958 184 I CB -1.689 36.176 38.000 -0.225 0.000 0.864 184 I HN 0.490 nan 8.210 nan 0.000 0.166 185 L N 2.015 123.231 121.223 -0.012 0.000 2.322 185 L HA 0.473 4.813 4.340 0.000 0.000 0.279 185 L C 1.001 177.869 176.870 -0.004 0.000 1.036 185 L CA -0.317 54.527 54.840 0.006 0.000 0.807 185 L CB 1.747 43.795 42.059 -0.017 0.000 1.226 185 L HN 0.466 nan 8.230 nan 0.000 0.433 186 S N 1.672 117.375 115.700 0.005 0.000 2.569 186 S HA 0.089 4.560 4.470 0.000 0.000 0.274 186 S C -1.830 172.751 174.600 -0.031 0.000 1.353 186 S CA -0.829 57.367 58.200 -0.006 0.000 1.023 186 S CB 0.528 63.730 63.200 0.004 0.000 0.876 186 S HN 0.453 nan 8.310 nan 0.000 0.540 187 P HA -0.127 nan 4.420 nan 0.000 0.216 187 P C 1.710 178.975 177.300 -0.059 0.000 1.153 187 P CA 1.059 64.136 63.100 -0.039 0.000 0.858 187 P CB -0.026 31.659 31.700 -0.025 0.000 0.789 188 R N -0.188 120.284 120.500 -0.047 0.000 2.115 188 R HA -0.130 4.210 4.340 0.000 0.000 0.239 188 R C 2.486 178.709 176.300 -0.127 0.000 1.133 188 R CA 2.374 58.441 56.100 -0.055 0.000 0.935 188 R CB -1.490 28.799 30.300 -0.018 0.000 0.853 188 R HN 0.120 nan 8.270 nan 0.000 0.433 189 S N -0.366 115.243 115.700 -0.152 0.000 2.371 189 S HA -0.062 4.408 4.470 0.000 0.000 0.224 189 S C 1.845 176.152 174.600 -0.489 0.000 1.029 189 S CA 1.078 59.056 58.200 -0.369 0.000 0.978 189 S CB -0.247 62.889 63.200 -0.108 0.000 0.833 189 S HN 0.340 nan 8.310 nan 0.000 0.466 190 R N 1.291 121.649 120.500 -0.237 0.000 2.096 190 R HA -0.183 4.158 4.340 0.000 0.000 0.240 190 R C 1.266 177.459 176.300 -0.178 0.000 1.139 190 R CA 2.119 58.115 56.100 -0.173 0.000 0.952 190 R CB -0.399 29.845 30.300 -0.092 0.000 0.854 190 R HN 0.258 nan 8.270 nan 0.000 0.436 191 D N -0.491 119.815 120.400 -0.157 0.000 2.149 191 D HA -0.119 4.522 4.640 0.000 0.000 0.201 191 D C 1.989 178.203 176.300 -0.143 0.000 0.972 191 D CA 0.991 54.921 54.000 -0.117 0.000 0.835 191 D CB -0.192 40.562 40.800 -0.077 0.000 0.966 191 D HN 0.170 nan 8.370 nan 0.000 0.476 192 R N 0.483 120.848 120.500 -0.225 0.000 2.075 192 R HA -0.015 4.325 4.340 0.000 0.000 0.232 192 R C 2.302 178.471 176.300 -0.219 0.000 1.126 192 R CA 0.607 56.581 56.100 -0.210 0.000 0.963 192 R CB -0.572 29.584 30.300 -0.239 0.000 0.858 192 R HN 0.196 nan 8.270 nan 0.000 0.435 193 L N 0.222 121.197 121.223 -0.413 0.000 2.013 193 L HA -0.196 4.145 4.340 0.000 0.000 0.212 193 L C 1.820 178.665 176.870 -0.043 0.000 1.073 193 L CA 1.654 56.406 54.840 -0.147 0.000 0.753 193 L CB -0.223 41.767 42.059 -0.115 0.000 0.890 193 L HN 0.276 nan 8.230 nan 0.000 0.432 194 L N -0.268 120.909 121.223 -0.077 0.000 2.093 194 L HA -0.194 4.146 4.340 0.000 0.000 0.208 194 L C 2.269 179.111 176.870 -0.047 0.000 1.085 194 L CA 1.318 56.121 54.840 -0.062 0.000 0.755 194 L CB -0.804 41.218 42.059 -0.063 0.000 0.904 194 L HN 0.412 nan 8.230 nan 0.000 0.435 195 D N 0.929 121.304 120.400 -0.041 0.000 2.092 195 D HA -0.218 4.422 4.640 0.000 0.000 0.193 195 D C 2.127 178.423 176.300 -0.008 0.000 0.994 195 D CA 1.610 55.598 54.000 -0.021 0.000 0.828 195 D CB -0.058 40.734 40.800 -0.013 0.000 0.963 195 D HN 0.242 nan 8.370 nan 0.000 0.450 196 I N -0.135 120.443 120.570 0.013 0.000 2.194 196 I HA -0.274 3.897 4.170 0.000 0.000 0.246 196 I C 2.427 178.533 176.117 -0.017 0.000 1.093 196 I CA 1.086 62.403 61.300 0.028 0.000 1.355 196 I CB -0.272 37.788 38.000 0.099 0.000 1.046 196 I HN 0.144 nan 8.210 nan 0.000 0.413 197 M N -0.540 119.037 119.600 -0.039 0.000 2.619 197 M HA -0.053 4.428 4.480 0.000 0.000 0.251 197 M C 1.775 178.014 176.300 -0.102 0.000 1.106 197 M CA 0.995 56.231 55.300 -0.108 0.000 1.086 197 M CB -0.097 32.415 32.600 -0.146 0.000 1.465 197 M HN 0.117 nan 8.290 nan 0.000 0.506 198 R N -0.286 120.185 120.500 -0.048 0.000 2.312 198 R HA 0.108 4.448 4.340 0.000 0.000 0.205 198 R C 0.739 177.033 176.300 -0.010 0.000 0.904 198 R CA 0.291 56.384 56.100 -0.012 0.000 1.052 198 R CB 0.365 30.659 30.300 -0.010 0.000 1.014 198 R HN 0.282 nan 8.270 nan 0.000 0.503 199 R N 0.414 120.897 120.500 -0.028 0.000 2.613 199 R HA 0.064 4.405 4.340 0.000 0.000 0.361 199 R C 0.105 176.382 176.300 -0.039 0.000 1.072 199 R CA -0.098 55.990 56.100 -0.020 0.000 1.089 199 R CB 1.035 31.329 30.300 -0.011 0.000 1.343 199 R HN 0.058 nan 8.270 nan 0.000 0.571 200 T N -2.170 112.336 114.554 -0.081 0.000 2.860 200 T HA 0.087 4.437 4.350 0.000 0.000 0.299 200 T C 1.373 176.047 174.700 -0.043 0.000 1.045 200 T CA -0.462 61.576 62.100 -0.104 0.000 1.071 200 T CB 1.535 70.257 68.868 -0.243 0.000 0.985 200 T HN 0.025 nan 8.240 nan 0.000 0.537 201 V N -1.133 118.762 119.914 -0.032 0.000 3.647 201 V HA 0.306 4.426 4.120 0.000 0.000 0.279 201 V C 0.857 176.957 176.094 0.010 0.000 1.314 201 V CA 0.385 62.681 62.300 -0.005 0.000 1.125 201 V CB -0.972 30.847 31.823 -0.007 0.000 0.907 201 V HN 1.082 nan 8.190 nan 0.000 0.434 202 T N -0.545 114.018 114.554 0.015 0.000 3.042 202 T HA 0.494 4.844 4.350 0.000 0.000 0.356 202 T C -0.021 174.746 174.700 0.111 0.000 1.233 202 T CA -0.440 61.684 62.100 0.039 0.000 1.038 202 T CB 0.219 69.099 68.868 0.020 0.000 1.089 202 T HN 0.342 nan 8.240 nan 0.000 0.531 203 N N 1.602 120.355 118.700 0.089 0.000 2.351 203 N HA 0.067 4.807 4.740 0.000 0.000 0.254 203 N C 1.179 176.694 175.510 0.009 0.000 1.241 203 N CA -0.007 53.096 53.050 0.088 0.000 0.883 203 N CB 1.234 39.766 38.487 0.074 0.000 1.202 203 N HN 0.813 nan 8.380 nan 0.000 0.512 204 T N -2.442 112.120 114.554 0.014 0.000 3.107 204 T HA 0.290 4.640 4.350 0.000 0.000 0.249 204 T C 1.411 176.102 174.700 -0.016 0.000 1.096 204 T CA 0.105 62.201 62.100 -0.007 0.000 1.012 204 T CB 0.338 69.206 68.868 0.000 0.000 0.977 204 T HN -0.003 nan 8.240 nan 0.000 0.527 205 L N -0.442 120.769 121.223 -0.020 0.000 2.675 205 L HA 0.459 4.800 4.340 0.000 0.000 0.190 205 L C 2.318 179.155 176.870 -0.055 0.000 1.372 205 L CA -0.487 54.337 54.840 -0.025 0.000 2.736 205 L CB -0.561 41.494 42.059 -0.006 0.000 2.582 205 L HN 0.001 nan 8.230 nan 0.000 1.043 206 L N 0.339 121.510 121.223 -0.087 0.000 2.012 206 L HA -0.156 4.184 4.340 0.000 0.000 0.210 206 L C -0.439 176.354 176.870 -0.128 0.000 1.073 206 L CA 1.604 56.395 54.840 -0.081 0.000 0.748 206 L CB -1.600 40.396 42.059 -0.105 0.000 0.891 206 L HN 0.306 nan 8.230 nan 0.000 0.431 207 P HA -0.159 nan 4.420 nan 0.000 0.219 207 P C 1.269 178.489 177.300 -0.134 0.000 1.146 207 P CA 1.505 64.484 63.100 -0.203 0.000 0.808 207 P CB -0.033 31.528 31.700 -0.232 0.000 0.779 208 A N -0.324 122.435 122.820 -0.101 0.000 2.121 208 A HA 0.042 4.362 4.320 0.000 0.000 0.218 208 A C 2.144 179.673 177.584 -0.092 0.000 1.154 208 A CA 1.593 53.582 52.037 -0.081 0.000 0.679 208 A CB -1.433 17.535 19.000 -0.053 0.000 0.795 208 A HN 0.310 nan 8.150 nan 0.000 0.458 209 G N -0.966 107.779 108.800 -0.093 0.000 3.189 209 G HA2 0.424 4.384 3.960 0.000 0.000 0.225 209 G HA3 0.424 4.384 3.960 0.000 0.000 0.225 209 G C 0.313 175.084 174.900 -0.215 0.000 1.159 209 G CA -0.326 44.715 45.100 -0.100 0.000 0.763 209 G HN 0.351 nan 8.290 nan 0.000 0.549 210 L N 0.970 122.003 121.223 -0.318 0.000 2.357 210 L HA 0.571 4.911 4.340 0.000 0.000 0.273 210 L C 1.166 177.606 176.870 -0.717 0.000 1.080 210 L CA -0.964 53.462 54.840 -0.691 0.000 0.803 210 L CB 1.307 43.134 42.059 -0.387 0.000 1.174 210 L HN 0.093 nan 8.230 nan 0.000 0.443 211 G N 0.833 108.910 108.800 -1.205 0.000 2.599 211 G HA2 0.130 4.090 3.960 0.000 0.000 0.264 211 G HA3 0.130 4.090 3.960 0.000 0.000 0.264 211 G C -0.408 174.375 174.900 -0.195 0.000 1.200 211 G CA -0.565 44.268 45.100 -0.444 0.000 0.896 211 G HN 0.666 nan 8.290 nan 0.000 0.536 212 K N -0.248 120.111 120.400 -0.068 0.000 2.472 212 K HA 0.312 4.633 4.320 0.000 0.000 0.280 212 K C 1.250 177.859 176.600 0.014 0.000 1.028 212 K CA 1.023 57.294 56.287 -0.027 0.000 1.045 212 K CB -0.149 32.346 32.500 -0.008 0.000 0.902 212 K HN 1.190 nan 8.250 nan 0.000 0.478 213 G N 1.885 110.688 108.800 0.005 0.000 2.175 213 G HA2 -0.267 3.694 3.960 0.000 0.000 0.244 213 G HA3 -0.267 3.694 3.960 0.000 0.000 0.244 213 G C 0.096 175.023 174.900 0.044 0.000 0.982 213 G CA 0.037 45.153 45.100 0.026 0.000 0.641 213 G HN 0.937 nan 8.290 nan 0.000 0.527 214 A N 0.279 123.130 122.820 0.051 0.000 2.351 214 A HA 0.796 5.116 4.320 0.000 0.000 0.257 214 A C 0.757 178.350 177.584 0.014 0.000 1.087 214 A CA 1.151 53.236 52.037 0.079 0.000 0.798 214 A CB 0.476 19.555 19.000 0.131 0.000 1.033 214 A HN 1.776 nan 8.150 nan 0.000 0.488 215 T N -0.732 113.827 114.554 0.008 0.000 2.908 215 T HA 0.691 5.041 4.350 0.000 0.000 0.290 215 T C -0.515 174.160 174.700 -0.043 0.000 1.034 215 T CA -0.520 61.569 62.100 -0.018 0.000 1.010 215 T CB 1.239 70.098 68.868 -0.014 0.000 1.068 215 T HN 0.839 nan 8.240 nan 0.000 0.481 216 I N 1.288 121.833 120.570 -0.041 0.000 2.571 216 I HA 0.645 4.816 4.170 0.000 0.000 0.289 216 I C -0.996 175.142 176.117 0.035 0.000 1.115 216 I CA -1.186 60.083 61.300 -0.051 0.000 1.045 216 I CB 1.631 39.553 38.000 -0.131 0.000 1.238 216 I HN 1.040 nan 8.210 nan 0.000 0.424 217 A N 6.387 129.203 122.820 -0.007 0.000 2.260 217 A HA 0.732 5.052 4.320 0.000 0.000 0.308 217 A C -0.885 176.684 177.584 -0.024 0.000 1.254 217 A CA -0.024 51.998 52.037 -0.025 0.000 0.874 217 A CB -0.040 18.904 19.000 -0.095 0.000 1.153 217 A HN 0.977 nan 8.150 nan 0.000 0.527 218 H N -0.304 118.651 119.070 -0.193 0.000 2.948 218 H HA 0.832 5.388 4.556 0.000 0.000 0.315 218 H C -1.208 174.013 175.328 -0.177 0.000 1.360 218 H CA -1.031 54.886 56.048 -0.220 0.000 1.125 218 H CB 1.254 30.926 29.762 -0.151 0.000 1.844 218 H HN 0.411 nan 8.280 nan 0.000 0.529 219 K N 1.260 121.512 120.400 -0.246 0.000 2.565 219 K HA 0.337 4.657 4.320 0.000 0.000 0.249 219 K C -0.949 175.627 176.600 -0.039 0.000 0.958 219 K CA -0.089 56.079 56.287 -0.199 0.000 0.806 219 K CB 1.675 34.121 32.500 -0.090 0.000 1.194 219 K HN 0.939 nan 8.250 nan 0.000 0.434 220 T N -0.043 114.492 114.554 -0.032 0.000 2.788 220 T HA 0.786 5.136 4.350 0.000 0.000 0.287 220 T C 0.436 175.136 174.700 -0.000 0.000 1.007 220 T CA -0.419 61.693 62.100 0.019 0.000 1.005 220 T CB 1.381 70.270 68.868 0.034 0.000 1.012 220 T HN 0.606 nan 8.240 nan 0.000 0.530 221 G N -0.251 108.548 108.800 -0.001 0.000 2.742 221 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 221 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 221 G C -2.185 172.704 174.900 -0.018 0.000 1.436 221 G CA -0.679 44.417 45.100 -0.007 0.000 0.928 221 G HN 0.825 nan 8.290 nan 0.000 0.520 222 D N 0.646 121.031 120.400 -0.024 0.000 2.738 222 D HA 0.241 4.881 4.640 0.000 0.000 0.218 222 D C 0.379 176.643 176.300 -0.060 0.000 1.345 222 D CA -0.564 53.407 54.000 -0.048 0.000 0.943 222 D CB 1.223 41.996 40.800 -0.045 0.000 1.514 222 D HN 0.562 nan 8.370 nan 0.000 0.585 223 I N 1.311 121.828 120.570 -0.089 0.000 3.707 223 I HA 0.642 4.813 4.170 0.000 0.000 0.330 223 I C 1.188 177.144 176.117 -0.268 0.000 1.572 223 I CA -0.092 61.150 61.300 -0.097 0.000 1.104 223 I CB 0.644 38.627 38.000 -0.029 0.000 1.240 223 I HN 0.521 nan 8.210 nan 0.000 0.475 224 G N 3.503 112.043 108.800 -0.434 0.000 3.909 224 G HA2 -0.397 3.563 3.960 0.000 0.000 0.218 224 G HA3 -0.397 3.563 3.960 0.000 0.000 0.218 224 G C 0.899 175.429 174.900 -0.618 0.000 1.404 224 G CA 0.658 45.164 45.100 -0.990 0.000 0.905 224 G HN 0.651 nan 8.290 nan 0.000 0.589 225 I N -0.077 120.263 120.570 -0.384 0.000 3.111 225 I HA 0.505 4.675 4.170 0.000 0.000 0.272 225 I C 0.353 176.443 176.117 -0.045 0.000 1.268 225 I CA 0.368 61.600 61.300 -0.113 0.000 1.467 225 I CB -0.077 37.929 38.000 0.011 0.000 1.087 225 I HN 0.186 nan 8.210 nan 0.000 0.467 226 V N 1.116 120.992 119.914 -0.062 0.000 2.888 226 V HA 0.550 4.670 4.120 0.000 0.000 0.309 226 V C -0.606 175.461 176.094 -0.045 0.000 1.114 226 V CA -0.771 61.523 62.300 -0.010 0.000 0.940 226 V CB 2.378 34.229 31.823 0.046 0.000 1.021 226 V HN 0.053 nan 8.190 nan 0.000 0.426 227 V N 2.303 122.194 119.914 -0.039 0.000 2.876 227 V HA 1.069 5.189 4.120 0.000 0.000 0.312 227 V C -0.005 176.054 176.094 -0.059 0.000 1.085 227 V CA 0.669 62.941 62.300 -0.047 0.000 0.945 227 V CB 1.952 33.749 31.823 -0.044 0.000 1.017 227 V HN 1.351 nan 8.190 nan 0.000 0.428 228 G N 3.382 112.152 108.800 -0.051 0.000 2.451 228 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 228 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 228 G C -2.293 172.589 174.900 -0.030 0.000 1.427 228 G CA -0.158 44.903 45.100 -0.066 0.000 0.792 228 G HN 0.898 nan 8.290 nan 0.000 0.498 229 D N -1.355 119.025 120.400 -0.032 0.000 2.706 229 D HA 0.717 5.358 4.640 0.000 0.000 0.227 229 D C -0.765 175.520 176.300 -0.025 0.000 1.233 229 D CA 0.618 54.624 54.000 0.010 0.000 0.768 229 D CB 1.955 42.773 40.800 0.029 0.000 1.490 229 D HN 1.268 nan 8.370 nan 0.000 0.458 230 A N 0.874 123.690 122.820 -0.005 0.000 2.566 230 A HA 0.922 5.242 4.320 0.000 0.000 0.297 230 A C -0.184 177.354 177.584 -0.076 0.000 1.059 230 A CA 0.206 52.214 52.037 -0.050 0.000 0.691 230 A CB 1.611 20.601 19.000 -0.016 0.000 1.282 230 A HN 0.988 nan 8.150 nan 0.000 0.401 231 G N -0.129 108.608 108.800 -0.105 0.000 2.364 231 G HA2 0.559 4.519 3.960 0.000 0.000 0.286 231 G HA3 0.559 4.519 3.960 0.000 0.000 0.286 231 G C -1.477 173.347 174.900 -0.126 0.000 1.241 231 G CA 0.029 45.037 45.100 -0.153 0.000 0.887 231 G HN 1.229 nan 8.290 nan 0.000 0.484 232 M N 0.897 120.414 119.600 -0.139 0.000 2.326 232 M HA 0.677 5.157 4.480 0.000 0.000 0.306 232 M C -1.457 174.723 176.300 -0.200 0.000 1.054 232 M CA -0.729 54.484 55.300 -0.145 0.000 0.922 232 M CB 2.113 34.653 32.600 -0.100 0.000 1.632 232 M HN 0.364 nan 8.290 nan 0.000 0.436 233 V N 3.833 123.534 119.914 -0.355 0.000 2.459 233 V HA 0.477 4.597 4.120 0.000 0.000 0.295 233 V C -0.735 175.198 176.094 -0.267 0.000 1.029 233 V CA -0.761 61.304 62.300 -0.391 0.000 0.874 233 V CB 1.918 33.290 31.823 -0.751 0.000 0.985 233 V HN 0.749 nan 8.190 nan 0.000 0.438 234 D N 4.904 125.237 120.400 -0.111 0.000 2.256 234 D HA 0.494 5.134 4.640 0.000 0.000 0.240 234 D C -0.396 175.930 176.300 0.043 0.000 1.062 234 D CA -0.240 53.739 54.000 -0.036 0.000 0.832 234 D CB 2.017 42.801 40.800 -0.027 0.000 1.135 234 D HN 0.393 nan 8.370 nan 0.000 0.484 235 M N 2.288 121.932 119.600 0.073 0.000 2.314 235 M HA 0.205 4.685 4.480 0.000 0.000 0.342 235 M C -1.450 174.897 176.300 0.079 0.000 1.171 235 M CA -1.802 53.576 55.300 0.131 0.000 1.098 235 M CB 1.412 34.048 32.600 0.061 0.000 1.559 235 M HN -0.005 nan 8.290 nan 0.000 0.459 236 P HA -0.176 nan 4.420 nan 0.000 0.218 236 P C 0.460 177.778 177.300 0.030 0.000 1.146 236 P CA 1.359 64.496 63.100 0.061 0.000 0.813 236 P CB -0.274 31.474 31.700 0.079 0.000 0.778 237 N N -1.379 117.332 118.700 0.018 0.000 2.521 237 N HA 0.041 4.782 4.740 0.000 0.000 0.188 237 N C 1.273 176.771 175.510 -0.020 0.000 1.146 237 N CA 1.038 54.084 53.050 -0.007 0.000 0.893 237 N CB -0.846 37.626 38.487 -0.025 0.000 0.975 237 N HN 0.232 nan 8.380 nan 0.000 0.451 238 G N -1.056 107.735 108.800 -0.014 0.000 2.254 238 G HA2 -0.273 3.687 3.960 0.000 0.000 0.225 238 G HA3 -0.273 3.687 3.960 0.000 0.000 0.225 238 G C -0.198 174.680 174.900 -0.037 0.000 1.003 238 G CA -0.010 45.076 45.100 -0.024 0.000 0.622 238 G HN 0.488 nan 8.290 nan 0.000 0.507 239 Q N 0.256 120.028 119.800 -0.047 0.000 2.394 239 Q HA 0.574 4.914 4.340 0.000 0.000 0.248 239 Q C 0.364 176.343 176.000 -0.035 0.000 0.992 239 Q CA 0.065 55.825 55.803 -0.071 0.000 0.888 239 Q CB 0.938 29.603 28.738 -0.122 0.000 1.257 239 Q HN 0.466 nan 8.270 nan 0.000 0.462 240 R N 1.519 121.985 120.500 -0.057 0.000 2.628 240 R HA 0.439 4.779 4.340 0.000 0.000 0.288 240 R C -1.825 174.478 176.300 0.006 0.000 0.980 240 R CA -0.507 55.571 56.100 -0.037 0.000 0.891 240 R CB 1.121 31.392 30.300 -0.049 0.000 1.188 240 R HN 0.696 nan 8.270 nan 0.000 0.450 241 Y N 0.997 121.266 120.300 -0.052 0.000 2.562 241 Y HA 0.621 5.171 4.550 0.000 0.000 0.345 241 Y C -1.097 174.861 175.900 0.097 0.000 1.045 241 Y CA -1.301 56.799 58.100 -0.001 0.000 1.028 241 Y CB 1.083 39.595 38.460 0.086 0.000 1.297 241 Y HN 0.279 nan 8.280 nan 0.000 0.463 242 V N 0.126 120.218 119.914 0.298 0.000 2.612 242 V HA 1.030 5.150 4.120 0.000 0.000 0.301 242 V C -0.278 175.954 176.094 0.229 0.000 1.046 242 V CA -0.419 62.004 62.300 0.206 0.000 0.946 242 V CB 0.772 32.734 31.823 0.231 0.000 1.003 242 V HN 1.493 nan 8.190 nan 0.000 0.459 243 A N 2.765 125.585 122.820 -0.001 0.000 2.520 243 A HA 1.028 5.348 4.320 0.000 0.000 0.298 243 A C -0.410 176.978 177.584 -0.328 0.000 1.051 243 A CA -0.192 51.609 52.037 -0.393 0.000 0.690 243 A CB 1.732 20.575 19.000 -0.262 0.000 1.281 243 A HN 2.518 nan 8.150 nan 0.000 0.402 244 A N 1.588 124.132 122.820 -0.459 0.000 2.517 244 A HA 0.814 5.134 4.320 0.000 0.000 0.297 244 A C -0.965 176.481 177.584 -0.230 0.000 1.050 244 A CA -0.074 51.831 52.037 -0.219 0.000 0.694 244 A CB 1.285 20.248 19.000 -0.063 0.000 1.277 244 A HN 1.807 nan 8.150 nan 0.000 0.400 245 M N 3.232 122.734 119.600 -0.162 0.000 2.365 245 M HA 0.677 5.157 4.480 0.000 0.000 0.287 245 M C -2.122 174.055 176.300 -0.205 0.000 1.154 245 M CA -0.464 54.750 55.300 -0.143 0.000 0.941 245 M CB 1.786 34.361 32.600 -0.041 0.000 1.704 245 M HN 0.660 nan 8.290 nan 0.000 0.479 246 M N 4.451 123.823 119.600 -0.381 0.000 2.395 246 M HA 0.648 5.129 4.480 0.000 0.000 0.307 246 M C -1.449 174.549 176.300 -0.503 0.000 1.091 246 M CA -0.797 54.178 55.300 -0.541 0.000 0.919 246 M CB 1.925 33.925 32.600 -1.000 0.000 1.662 246 M HN 0.492 nan 8.290 nan 0.000 0.440 247 V N 2.804 122.586 119.914 -0.221 0.000 2.524 247 V HA 0.385 4.506 4.120 0.000 0.000 0.297 247 V C -0.147 175.988 176.094 0.068 0.000 1.035 247 V CA -1.061 61.217 62.300 -0.036 0.000 0.867 247 V CB 2.180 33.993 31.823 -0.016 0.000 1.004 247 V HN 0.737 nan 8.190 nan 0.000 0.426 248 K N 4.995 125.513 120.400 0.197 0.000 2.270 248 K HA 0.705 5.025 4.320 0.000 0.000 0.276 248 K C -0.015 176.636 176.600 0.086 0.000 1.023 248 K CA -0.456 55.923 56.287 0.153 0.000 0.955 248 K CB 0.942 33.546 32.500 0.174 0.000 0.975 248 K HN 0.838 nan 8.250 nan 0.000 0.471 249 R N 1.161 121.692 120.500 0.052 0.000 2.692 249 R HA 0.399 4.739 4.340 0.000 0.000 0.269 249 R C -3.209 173.115 176.300 0.040 0.000 1.030 249 R CA -2.127 53.995 56.100 0.038 0.000 0.882 249 R CB 0.371 30.682 30.300 0.018 0.000 1.250 249 R HN 0.237 nan 8.270 nan 0.000 0.465 250 P HA -0.097 nan 4.420 nan 0.000 0.266 250 P C -1.018 176.340 177.300 0.097 0.000 1.195 250 P CA 0.006 63.154 63.100 0.080 0.000 0.768 250 P CB 0.133 31.876 31.700 0.071 0.000 0.838 251 Y N 3.716 124.030 120.300 0.024 0.000 2.887 251 Y HA -0.215 4.335 4.550 -0.001 0.000 0.350 251 Y C 1.078 176.990 175.900 0.020 0.000 1.294 251 Y CA 1.356 59.469 58.100 0.022 0.000 1.622 251 Y CB -0.799 37.672 38.460 0.020 0.000 1.201 251 Y HN 0.454 nan 8.280 nan 0.000 0.546 252 N N 1.775 120.446 118.700 -0.049 0.000 2.782 252 N HA -0.274 4.466 4.740 0.000 0.000 0.251 252 N C -1.006 174.526 175.510 0.037 0.000 1.101 252 N CA 1.258 54.316 53.050 0.014 0.000 0.764 252 N CB -1.287 37.287 38.487 0.145 0.000 1.122 252 N HN 0.654 nan 8.380 nan 0.000 0.561 253 D N 0.855 121.272 120.400 0.028 0.000 2.382 253 D HA 0.077 4.718 4.640 0.000 0.000 0.259 253 D C -0.861 175.449 176.300 0.016 0.000 1.224 253 D CA -1.454 52.564 54.000 0.031 0.000 0.894 253 D CB 0.925 41.744 40.800 0.032 0.000 1.127 253 D HN 0.169 nan 8.370 nan 0.000 0.487 254 P HA -0.118 nan 4.420 nan 0.000 0.222 254 P C 1.021 178.326 177.300 0.008 0.000 1.147 254 P CA 0.661 63.767 63.100 0.011 0.000 0.790 254 P CB 0.364 32.071 31.700 0.013 0.000 0.780 255 R N -0.185 120.322 120.500 0.011 0.000 2.159 255 R HA -0.050 4.291 4.340 0.000 0.000 0.237 255 R C 2.652 178.957 176.300 0.009 0.000 1.131 255 R CA 1.471 57.577 56.100 0.010 0.000 0.982 255 R CB -1.114 29.195 30.300 0.014 0.000 0.868 255 R HN 0.271 nan 8.270 nan 0.000 0.453 256 G N 0.465 109.270 108.800 0.008 0.000 2.394 256 G HA2 -0.255 3.705 3.960 0.000 0.000 0.214 256 G HA3 -0.255 3.705 3.960 0.000 0.000 0.214 256 G C 1.515 176.414 174.900 -0.002 0.000 1.176 256 G CA 0.777 45.880 45.100 0.004 0.000 0.786 256 G HN 0.422 nan 8.290 nan 0.000 0.533 257 S N 1.042 116.739 115.700 -0.005 0.000 2.356 257 S HA -0.132 4.339 4.470 0.000 0.000 0.223 257 S C 2.043 176.640 174.600 -0.004 0.000 1.032 257 S CA 1.725 59.921 58.200 -0.007 0.000 1.005 257 S CB -0.409 62.786 63.200 -0.007 0.000 0.867 257 S HN 0.294 nan 8.310 nan 0.000 0.449 258 E N 1.553 121.752 120.200 -0.002 0.000 2.097 258 E HA -0.149 4.201 4.350 0.000 0.000 0.196 258 E C 1.847 178.446 176.600 -0.002 0.000 1.000 258 E CA 1.123 57.520 56.400 -0.003 0.000 0.804 258 E CB -0.790 28.909 29.700 -0.002 0.000 0.740 258 E HN 0.454 nan 8.360 nan 0.000 0.454 259 L N 0.214 121.438 121.223 0.002 0.000 2.012 259 L HA -0.147 4.193 4.340 0.000 0.000 0.210 259 L C 2.275 179.151 176.870 0.011 0.000 1.073 259 L CA 1.724 56.567 54.840 0.005 0.000 0.748 259 L CB -0.469 41.596 42.059 0.011 0.000 0.891 259 L HN 0.265 nan 8.230 nan 0.000 0.431 260 I N -1.028 119.549 120.570 0.011 0.000 2.226 260 I HA -0.320 3.850 4.170 0.000 0.000 0.245 260 I C 2.604 178.737 176.117 0.027 0.000 1.100 260 I CA 1.279 62.594 61.300 0.025 0.000 1.374 260 I CB -0.336 37.670 38.000 0.011 0.000 1.057 260 I HN 0.227 nan 8.210 nan 0.000 0.413 261 R N 0.392 120.895 120.500 0.005 0.000 2.073 261 R HA -0.202 4.138 4.340 0.000 0.000 0.234 261 R C 2.349 178.642 176.300 -0.012 0.000 1.134 261 R CA 1.515 57.611 56.100 -0.007 0.000 0.952 261 R CB -0.384 29.906 30.300 -0.017 0.000 0.850 261 R HN 0.470 nan 8.270 nan 0.000 0.433 262 Q N 0.000 119.791 119.800 -0.015 0.000 2.020 262 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 262 Q C 2.253 178.225 176.000 -0.047 0.000 0.982 262 Q CA 1.624 57.409 55.803 -0.030 0.000 0.838 262 Q CB -0.067 28.655 28.738 -0.026 0.000 0.899 262 Q HN 0.154 nan 8.270 nan 0.000 0.423 263 V N 0.377 120.271 119.914 -0.032 0.000 2.343 263 V HA -0.277 3.844 4.120 0.000 0.000 0.247 263 V C 2.336 178.358 176.094 -0.120 0.000 1.051 263 V CA 1.829 64.086 62.300 -0.072 0.000 1.036 263 V CB -0.711 31.111 31.823 -0.002 0.000 0.654 263 V HN 0.364 nan 8.190 nan 0.000 0.451 264 S N -0.280 115.426 115.700 0.010 0.000 2.359 264 S HA -0.321 4.150 4.470 0.000 0.000 0.223 264 S C 2.232 176.820 174.600 -0.020 0.000 1.039 264 S CA 2.388 60.625 58.200 0.061 0.000 1.042 264 S CB -0.319 62.943 63.200 0.104 0.000 0.915 264 S HN 0.571 nan 8.310 nan 0.000 0.439 265 R N -0.015 120.463 120.500 -0.037 0.000 2.083 265 R HA -0.047 4.293 4.340 0.000 0.000 0.237 265 R C 2.544 178.801 176.300 -0.072 0.000 1.137 265 R CA 2.031 58.110 56.100 -0.035 0.000 0.951 265 R CB -0.347 29.926 30.300 -0.045 0.000 0.851 265 R HN 0.480 nan 8.270 nan 0.000 0.434 266 M N -0.350 119.166 119.600 -0.139 0.000 2.106 266 M HA -0.201 4.279 4.480 0.000 0.000 0.259 266 M C 2.203 178.296 176.300 -0.344 0.000 1.068 266 M CA 1.607 56.787 55.300 -0.199 0.000 1.100 266 M CB -0.145 32.337 32.600 -0.198 0.000 1.351 266 M HN 0.069 nan 8.290 nan 0.000 0.404 267 V N -1.054 118.553 119.914 -0.512 0.000 2.323 267 V HA -0.269 3.851 4.120 0.000 0.000 0.244 267 V C 2.086 177.662 176.094 -0.863 0.000 1.041 267 V CA 1.801 63.552 62.300 -0.916 0.000 1.025 267 V CB -0.854 30.155 31.823 -1.357 0.000 0.656 267 V HN 0.387 nan 8.190 nan 0.000 0.451 268 Y N 1.771 121.772 120.300 -0.498 0.000 2.081 268 Y HA -0.363 4.187 4.550 0.001 0.000 0.280 268 Y C 2.861 178.666 175.900 -0.158 0.000 1.163 268 Y CA 2.576 60.553 58.100 -0.204 0.000 1.135 268 Y CB -0.261 38.202 38.460 0.005 0.000 0.970 268 Y HN 0.466 nan 8.280 nan 0.000 0.498 269 Q N -0.772 119.029 119.800 0.001 0.000 2.297 269 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 269 Q C 2.194 178.123 176.000 -0.119 0.000 0.962 269 Q CA 1.017 56.808 55.803 -0.019 0.000 0.879 269 Q CB -0.465 28.296 28.738 0.038 0.000 0.947 269 Q HN 0.478 nan 8.270 nan 0.000 0.462 270 A N 0.865 123.550 122.820 -0.226 0.000 1.930 270 A HA -0.075 4.245 4.320 0.000 0.000 0.217 270 A C 1.642 179.159 177.584 -0.112 0.000 1.175 270 A CA 0.858 52.767 52.037 -0.212 0.000 0.627 270 A CB -0.529 18.275 19.000 -0.327 0.000 0.815 270 A HN 0.343 nan 8.150 nan 0.000 0.443 271 F N 0.287 120.067 119.950 -0.283 0.000 2.206 271 F HA -0.020 4.508 4.527 0.002 0.000 0.298 271 F C 2.298 177.941 175.800 -0.262 0.000 1.090 271 F CA 0.835 58.651 58.000 -0.307 0.000 1.323 271 F CB -1.058 37.685 39.000 -0.428 0.000 1.028 271 F HN 0.349 nan 8.300 nan 0.000 0.492 272 E N 0.314 120.447 120.200 -0.111 0.000 2.097 272 E HA -0.245 4.105 4.350 0.000 0.000 0.196 272 E C 2.101 178.670 176.600 -0.052 0.000 1.000 272 E CA 1.550 57.886 56.400 -0.106 0.000 0.804 272 E CB -0.136 29.514 29.700 -0.083 0.000 0.740 272 E HN 0.396 nan 8.360 nan 0.000 0.454 273 K N 0.129 120.503 120.400 -0.043 0.000 2.103 273 K HA -0.015 4.306 4.320 0.000 0.000 0.204 273 K C 1.227 177.809 176.600 -0.029 0.000 1.052 273 K CA 0.371 56.639 56.287 -0.032 0.000 0.945 273 K CB 0.032 32.511 32.500 -0.035 0.000 0.722 273 K HN 0.077 nan 8.250 nan 0.000 0.443 274 L N 0.000 121.209 121.223 -0.023 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 274 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502