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 3oqm_1_A DATA FIRST_RESID 2 DATA SEQUENCE MNITIYDVAR EANVSMATVS RVVNGNPNVK PTTRKKVLEA IERLGYRPNA DATA SEQUENCE VARGLASKKT TTVGVIIPDI SSIFYSELAR GIEDIATMYK YNIILSNSDQ DATA SEQUENCE NMEKELHLLN TMLGKQVDGI VFMGGNITDE HVAEFKRSPV PIVLAASVEE DATA SEQUENCE QEETPSVAID YEQAIYDAVK LLVDKGHTDI AFVSGPMAEP INRSKKLQGY DATA SEQUENCE KRALEEANLP FNEQFVAEGD YTYDSGLEAL QHLMSLDKKP TAILSATDEM DATA SEQUENCE ALGIIHAAQD QGLSIPEDLD IIGFDNTRLS LMVRPQLSTV VQPTYDIGAV DATA SEQUENCE AMRLLTKLMN KEPVEEHIVE LPHRIELRKS TK 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.331 176.300 0.052 0.000 1.140 2 M CA 0.000 55.314 55.300 0.023 0.000 0.988 2 M CB 0.000 32.607 32.600 0.011 0.000 1.302 3 N N 4.344 123.073 118.700 0.048 0.000 2.439 3 N HA 0.427 5.167 4.740 -0.000 0.000 0.243 3 N C -0.066 175.494 175.510 0.083 0.000 1.088 3 N CA 0.066 53.149 53.050 0.056 0.000 0.940 3 N CB 0.309 38.817 38.487 0.036 0.000 1.180 3 N HN 0.488 nan 8.380 nan 0.000 0.505 4 I N -0.932 119.703 120.570 0.109 0.000 4.891 4 I HA -0.310 3.859 4.170 -0.000 0.000 0.126 4 I C 0.155 176.423 176.117 0.251 0.000 1.208 4 I CA 0.251 61.650 61.300 0.165 0.000 2.657 4 I CB -1.834 36.260 38.000 0.156 0.000 1.997 4 I HN 0.363 nan 8.210 nan 0.000 0.324 5 T N 2.860 117.556 114.554 0.236 0.000 2.937 5 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 5 T C 1.063 175.881 174.700 0.197 0.000 1.012 5 T CA -0.324 61.940 62.100 0.273 0.000 0.997 5 T CB 2.078 71.056 68.868 0.185 0.000 1.136 5 T HN 0.473 nan 8.240 nan 0.000 0.551 6 I N 0.871 121.533 120.570 0.152 0.000 2.423 6 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 6 I C 1.854 177.939 176.117 -0.053 0.000 1.151 6 I CA 1.455 62.687 61.300 -0.113 0.000 1.421 6 I CB -0.225 37.763 38.000 -0.020 0.000 1.079 6 I HN 0.830 nan 8.210 nan 0.000 0.431 7 Y N 1.579 121.850 120.300 -0.047 0.000 2.163 7 Y HA -0.299 4.251 4.550 -0.000 0.000 0.288 7 Y C 2.209 178.081 175.900 -0.046 0.000 1.136 7 Y CA 1.892 59.969 58.100 -0.038 0.000 1.147 7 Y CB -0.349 38.105 38.460 -0.011 0.000 0.987 7 Y HN 0.231 nan 8.280 nan 0.000 0.509 8 D N -0.236 120.199 120.400 0.058 0.000 2.123 8 D HA -0.191 4.448 4.640 -0.000 0.000 0.196 8 D C 2.354 178.564 176.300 -0.150 0.000 0.992 8 D CA 1.818 55.791 54.000 -0.044 0.000 0.833 8 D CB -0.310 40.544 40.800 0.089 0.000 0.954 8 D HN 0.355 nan 8.370 nan 0.000 0.455 9 V N 1.740 121.553 119.914 -0.169 0.000 2.407 9 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 9 V C 2.592 178.561 176.094 -0.208 0.000 1.055 9 V CA 1.772 63.945 62.300 -0.212 0.000 1.049 9 V CB -0.705 30.888 31.823 -0.383 0.000 0.662 9 V HN 0.175 nan 8.190 nan 0.000 0.455 10 A N -0.190 122.484 122.820 -0.243 0.000 1.858 10 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 10 A C 2.382 179.824 177.584 -0.238 0.000 1.190 10 A CA 1.798 53.700 52.037 -0.226 0.000 0.617 10 A CB -0.573 18.286 19.000 -0.234 0.000 0.827 10 A HN 0.446 nan 8.150 nan 0.000 0.443 11 R N -0.712 119.581 120.500 -0.345 0.000 2.113 11 R HA -0.174 4.166 4.340 -0.000 0.000 0.244 11 R C 2.209 178.413 176.300 -0.160 0.000 1.142 11 R CA 1.598 57.532 56.100 -0.277 0.000 0.953 11 R CB -0.367 29.738 30.300 -0.325 0.000 0.860 11 R HN 0.556 nan 8.270 nan 0.000 0.438 12 E N 0.126 120.243 120.200 -0.138 0.000 2.051 12 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 12 E C 1.562 178.115 176.600 -0.079 0.000 0.991 12 E CA 1.407 57.754 56.400 -0.089 0.000 0.799 12 E CB -0.048 29.609 29.700 -0.072 0.000 0.748 12 E HN 0.323 nan 8.360 nan 0.000 0.449 13 A N 0.885 123.650 122.820 -0.092 0.000 2.278 13 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 13 A C 0.616 178.158 177.584 -0.071 0.000 1.213 13 A CA 0.527 52.519 52.037 -0.074 0.000 0.840 13 A CB -0.459 18.495 19.000 -0.078 0.000 0.866 13 A HN 0.362 nan 8.150 nan 0.000 0.489 14 N N -1.132 117.518 118.700 -0.083 0.000 2.696 14 N HA -0.153 4.587 4.740 -0.000 0.000 0.256 14 N C -0.259 175.209 175.510 -0.069 0.000 1.031 14 N CA 0.922 53.927 53.050 -0.074 0.000 0.730 14 N CB -1.546 36.909 38.487 -0.053 0.000 0.894 14 N HN 1.074 nan 8.380 nan 0.000 0.544 15 V N -3.187 116.676 119.914 -0.085 0.000 3.112 15 V HA 0.868 4.988 4.120 -0.000 0.000 0.310 15 V C 0.483 176.529 176.094 -0.081 0.000 1.364 15 V CA -0.286 61.971 62.300 -0.071 0.000 1.058 15 V CB 1.330 33.113 31.823 -0.066 0.000 1.079 15 V HN 0.449 nan 8.190 nan 0.000 0.463 16 S N -0.099 115.564 115.700 -0.061 0.000 2.707 16 S HA 0.483 4.953 4.470 -0.000 0.000 0.276 16 S C 0.896 175.461 174.600 -0.058 0.000 1.179 16 S CA -0.344 57.825 58.200 -0.052 0.000 0.992 16 S CB 1.037 64.220 63.200 -0.028 0.000 1.030 16 S HN 0.774 nan 8.310 nan 0.000 0.554 17 M N 0.722 120.301 119.600 -0.035 0.000 2.229 17 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 17 M C 2.493 178.778 176.300 -0.025 0.000 1.063 17 M CA 1.502 56.785 55.300 -0.028 0.000 1.114 17 M CB -0.909 31.704 32.600 0.021 0.000 1.387 17 M HN 0.914 nan 8.290 nan 0.000 0.420 18 A N 0.738 123.549 122.820 -0.016 0.000 1.877 18 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 18 A C 2.251 179.822 177.584 -0.022 0.000 1.186 18 A CA 2.287 54.316 52.037 -0.012 0.000 0.620 18 A CB -1.250 17.746 19.000 -0.007 0.000 0.822 18 A HN 0.560 nan 8.150 nan 0.000 0.443 19 T N -1.528 113.008 114.554 -0.031 0.000 2.867 19 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 19 T C 1.683 176.355 174.700 -0.046 0.000 1.057 19 T CA 1.360 63.439 62.100 -0.035 0.000 1.136 19 T CB -0.662 68.183 68.868 -0.038 0.000 0.874 19 T HN 0.099 nan 8.240 nan 0.000 0.466 20 V N 1.669 121.542 119.914 -0.067 0.000 2.515 20 V HA -0.123 3.996 4.120 -0.000 0.000 0.250 20 V C 2.941 178.992 176.094 -0.071 0.000 1.058 20 V CA 1.797 64.037 62.300 -0.099 0.000 1.064 20 V CB -0.777 30.950 31.823 -0.160 0.000 0.675 20 V HN 0.601 nan 8.190 nan 0.000 0.461 21 S N -0.223 115.452 115.700 -0.042 0.000 2.406 21 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 21 S C 2.163 176.761 174.600 -0.003 0.000 1.020 21 S CA 0.946 59.141 58.200 -0.010 0.000 0.965 21 S CB -0.144 63.057 63.200 0.002 0.000 0.798 21 S HN 0.565 nan 8.310 nan 0.000 0.488 22 R N 0.471 120.964 120.500 -0.011 0.000 2.062 22 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 22 R C 2.299 178.595 176.300 -0.006 0.000 1.128 22 R CA 1.490 57.587 56.100 -0.006 0.000 0.960 22 R CB -0.983 29.311 30.300 -0.009 0.000 0.855 22 R HN 0.363 nan 8.270 nan 0.000 0.432 23 V N 1.158 121.064 119.914 -0.014 0.000 2.295 23 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 23 V C 2.528 178.624 176.094 0.004 0.000 1.049 23 V CA 1.569 63.863 62.300 -0.010 0.000 1.024 23 V CB -0.490 31.320 31.823 -0.022 0.000 0.648 23 V HN 0.078 nan 8.190 nan 0.000 0.447 24 V N 0.682 120.602 119.914 0.010 0.000 2.469 24 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 24 V C 1.880 177.997 176.094 0.038 0.000 1.064 24 V CA 1.945 64.272 62.300 0.045 0.000 1.066 24 V CB -0.701 31.173 31.823 0.086 0.000 0.667 24 V HN 0.623 nan 8.190 nan 0.000 0.461 25 N N -0.193 118.521 118.700 0.023 0.000 2.270 25 N HA 0.117 4.857 4.740 -0.000 0.000 0.198 25 N C 1.419 176.934 175.510 0.008 0.000 1.117 25 N CA 0.899 53.959 53.050 0.015 0.000 0.845 25 N CB 0.918 39.413 38.487 0.012 0.000 0.980 25 N HN 0.559 nan 8.380 nan 0.000 0.486 26 G N 1.872 110.676 108.800 0.007 0.000 2.198 26 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 26 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 26 G C 0.022 174.922 174.900 0.001 0.000 1.025 26 G CA -0.120 44.981 45.100 0.003 0.000 0.769 26 G HN 0.403 nan 8.290 nan 0.000 0.507 27 N N 0.734 119.435 118.700 0.000 0.000 2.431 27 N HA 0.247 4.987 4.740 -0.000 0.000 0.265 27 N C -2.386 173.123 175.510 -0.002 0.000 1.184 27 N CA -1.198 51.852 53.050 -0.001 0.000 0.943 27 N CB 0.832 39.319 38.487 -0.001 0.000 1.080 27 N HN 0.014 nan 8.380 nan 0.000 0.477 28 P HA 0.224 nan 4.420 nan 0.000 0.249 28 P C -1.073 176.225 177.300 -0.003 0.000 1.737 28 P CA 0.249 63.348 63.100 -0.002 0.000 1.128 28 P CB -0.263 31.436 31.700 -0.002 0.000 1.942 29 N N 0.043 118.740 118.700 -0.004 0.000 2.381 29 N HA 0.068 4.808 4.740 -0.000 0.000 0.248 29 N C -1.252 174.254 175.510 -0.007 0.000 1.430 29 N CA -0.176 52.871 53.050 -0.005 0.000 0.993 29 N CB 0.760 39.244 38.487 -0.004 0.000 1.352 29 N HN -0.002 nan 8.380 nan 0.000 0.520 30 V N -1.419 118.490 119.914 -0.008 0.000 2.444 30 V HA 0.485 4.604 4.120 -0.000 0.000 0.294 30 V C 0.286 176.374 176.094 -0.010 0.000 1.022 30 V CA -1.086 61.208 62.300 -0.011 0.000 0.850 30 V CB 1.807 33.623 31.823 -0.012 0.000 0.992 30 V HN 0.093 nan 8.190 nan 0.000 0.426 31 K N 5.234 125.627 120.400 -0.011 0.000 2.430 31 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 31 K C -1.553 175.040 176.600 -0.011 0.000 1.063 31 K CA -1.025 55.255 56.287 -0.010 0.000 1.071 31 K CB 0.953 33.447 32.500 -0.011 0.000 0.899 31 K HN 0.474 nan 8.250 nan 0.000 0.473 32 P HA -0.255 nan 4.420 nan 0.000 0.222 32 P C 0.564 177.858 177.300 -0.010 0.000 1.155 32 P CA 1.747 64.842 63.100 -0.009 0.000 0.890 32 P CB 0.147 31.843 31.700 -0.007 0.000 0.790 33 T N -2.274 112.274 114.554 -0.011 0.000 2.929 33 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 33 T C 1.587 176.278 174.700 -0.015 0.000 1.085 33 T CA 1.734 63.826 62.100 -0.012 0.000 1.125 33 T CB -0.810 68.051 68.868 -0.011 0.000 0.874 33 T HN 0.255 nan 8.240 nan 0.000 0.494 34 T N 1.141 115.685 114.554 -0.017 0.000 2.904 34 T HA 0.079 4.429 4.350 -0.000 0.000 0.243 34 T C 1.987 176.674 174.700 -0.022 0.000 1.024 34 T CA 0.460 62.547 62.100 -0.021 0.000 1.158 34 T CB -0.112 68.743 68.868 -0.022 0.000 0.867 34 T HN 0.249 nan 8.240 nan 0.000 0.429 35 R N 1.242 121.731 120.500 -0.018 0.000 2.154 35 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 35 R C 2.183 178.473 176.300 -0.016 0.000 1.155 35 R CA 1.720 57.810 56.100 -0.017 0.000 0.979 35 R CB -0.077 30.216 30.300 -0.012 0.000 0.869 35 R HN 0.086 nan 8.270 nan 0.000 0.452 36 K N 0.783 121.175 120.400 -0.014 0.000 2.021 36 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 36 K C 1.796 178.387 176.600 -0.016 0.000 1.047 36 K CA 1.610 57.889 56.287 -0.012 0.000 0.943 36 K CB -0.151 32.343 32.500 -0.010 0.000 0.725 36 K HN 0.047 nan 8.250 nan 0.000 0.439 37 K N 0.164 120.551 120.400 -0.020 0.000 2.074 37 K HA -0.154 4.165 4.320 -0.000 0.000 0.209 37 K C 1.983 178.563 176.600 -0.032 0.000 1.048 37 K CA 1.704 57.976 56.287 -0.025 0.000 0.926 37 K CB -0.417 32.066 32.500 -0.029 0.000 0.713 37 K HN 0.148 nan 8.250 nan 0.000 0.444 38 V N 1.233 121.124 119.914 -0.038 0.000 2.379 38 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 38 V C 2.054 178.125 176.094 -0.038 0.000 1.044 38 V CA 1.321 63.590 62.300 -0.051 0.000 1.036 38 V CB -0.152 31.635 31.823 -0.061 0.000 0.664 38 V HN 0.297 nan 8.190 nan 0.000 0.453 39 L N 0.081 121.291 121.223 -0.021 0.000 2.127 39 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 39 L C 2.788 179.658 176.870 0.000 0.000 1.089 39 L CA 1.659 56.497 54.840 -0.003 0.000 0.757 39 L CB -0.672 41.387 42.059 0.001 0.000 0.899 39 L HN 0.395 nan 8.230 nan 0.000 0.434 40 E N 0.285 120.480 120.200 -0.009 0.000 2.007 40 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 40 E C 2.352 178.948 176.600 -0.006 0.000 0.999 40 E CA 1.429 57.825 56.400 -0.006 0.000 0.811 40 E CB -0.436 29.257 29.700 -0.012 0.000 0.762 40 E HN 0.460 nan 8.360 nan 0.000 0.450 41 A N 1.905 124.713 122.820 -0.020 0.000 1.884 41 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 41 A C 2.404 179.984 177.584 -0.007 0.000 1.197 41 A CA 1.847 53.868 52.037 -0.026 0.000 0.637 41 A CB -1.025 17.940 19.000 -0.057 0.000 0.827 41 A HN 0.220 nan 8.150 nan 0.000 0.450 42 I N -0.741 119.825 120.570 -0.007 0.000 2.113 42 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 42 I C 2.620 178.788 176.117 0.085 0.000 1.064 42 I CA 2.166 63.501 61.300 0.057 0.000 1.320 42 I CB -0.476 37.571 38.000 0.078 0.000 1.028 42 I HN 0.567 nan 8.210 nan 0.000 0.406 43 E N 1.520 121.750 120.200 0.051 0.000 2.012 43 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 43 E C 2.264 178.886 176.600 0.036 0.000 1.007 43 E CA 1.829 58.254 56.400 0.041 0.000 0.816 43 E CB -0.339 29.375 29.700 0.024 0.000 0.762 43 E HN 0.209 nan 8.360 nan 0.000 0.451 44 R N -0.674 119.841 120.500 0.024 0.000 2.117 44 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 44 R C 1.903 178.220 176.300 0.029 0.000 1.143 44 R CA 1.642 57.754 56.100 0.019 0.000 0.968 44 R CB -0.303 30.002 30.300 0.009 0.000 0.863 44 R HN 0.263 nan 8.270 nan 0.000 0.444 45 L N -0.223 121.026 121.223 0.042 0.000 2.492 45 L HA 0.225 4.565 4.340 -0.000 0.000 0.223 45 L C 1.263 178.181 176.870 0.080 0.000 1.132 45 L CA 1.359 56.235 54.840 0.060 0.000 0.850 45 L CB -0.134 41.966 42.059 0.068 0.000 0.966 45 L HN 0.500 nan 8.230 nan 0.000 0.454 46 G N -0.974 107.873 108.800 0.079 0.000 2.246 46 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.273 46 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.273 46 G C 0.169 175.117 174.900 0.080 0.000 1.055 46 G CA 0.245 45.382 45.100 0.062 0.000 0.851 46 G HN 0.368 nan 8.290 nan 0.000 0.500 47 Y N 0.970 121.272 120.300 0.004 0.000 2.425 47 Y HA 0.567 5.117 4.550 -0.000 0.000 0.331 47 Y C 0.746 176.649 175.900 0.004 0.000 1.157 47 Y CA -0.327 57.776 58.100 0.006 0.000 1.372 47 Y CB 0.606 39.069 38.460 0.005 0.000 1.253 47 Y HN 0.305 nan 8.280 nan 0.000 0.536 48 R N 7.416 127.392 120.500 -0.872 0.000 2.502 48 R HA 0.321 4.660 4.340 -0.000 0.000 0.300 48 R C -2.723 172.998 176.300 -0.965 0.000 0.984 48 R CA -2.090 53.591 56.100 -0.698 0.000 0.882 48 R CB 1.326 31.439 30.300 -0.313 0.000 1.180 48 R HN 0.555 nan 8.270 nan 0.000 0.444 49 P HA -0.074 nan 4.420 nan 0.000 0.268 49 P C -0.873 176.321 177.300 -0.176 0.000 1.204 49 P CA -0.145 62.756 63.100 -0.331 0.000 0.768 49 P CB 0.665 32.352 31.700 -0.023 0.000 0.842 50 N N 2.223 120.872 118.700 -0.085 0.000 2.406 50 N HA 0.157 4.897 4.740 -0.000 0.000 0.251 50 N C 1.070 176.570 175.510 -0.016 0.000 1.069 50 N CA -0.126 52.897 53.050 -0.045 0.000 0.947 50 N CB 1.024 39.504 38.487 -0.011 0.000 1.111 50 N HN 0.366 nan 8.380 nan 0.000 0.497 51 A N 3.802 126.608 122.820 -0.023 0.000 2.014 51 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 51 A C 2.043 179.625 177.584 -0.004 0.000 1.163 51 A CA 0.787 52.816 52.037 -0.013 0.000 0.652 51 A CB -0.216 18.773 19.000 -0.019 0.000 0.808 51 A HN 0.526 nan 8.150 nan 0.000 0.449 52 V N -0.033 119.879 119.914 -0.004 0.000 2.295 52 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 52 V C 3.074 179.172 176.094 0.007 0.000 1.049 52 V CA 2.026 64.327 62.300 0.002 0.000 1.024 52 V CB -1.152 30.671 31.823 0.000 0.000 0.648 52 V HN 0.597 nan 8.190 nan 0.000 0.447 53 A N 0.072 122.899 122.820 0.011 0.000 1.933 53 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 53 A C 2.323 179.918 177.584 0.019 0.000 1.175 53 A CA 2.175 54.223 52.037 0.018 0.000 0.628 53 A CB -0.561 18.456 19.000 0.028 0.000 0.814 53 A HN 0.524 nan 8.150 nan 0.000 0.444 54 R N -0.349 120.161 120.500 0.018 0.000 2.083 54 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 54 R C 2.220 178.526 176.300 0.010 0.000 1.137 54 R CA 1.957 58.066 56.100 0.016 0.000 0.951 54 R CB -0.950 29.356 30.300 0.010 0.000 0.851 54 R HN 0.397 nan 8.270 nan 0.000 0.434 55 G N 1.166 109.971 108.800 0.008 0.000 2.459 55 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 55 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 55 G C 1.464 176.371 174.900 0.011 0.000 1.183 55 G CA 0.816 45.921 45.100 0.008 0.000 0.776 55 G HN 0.304 nan 8.290 nan 0.000 0.552 56 L N 0.571 121.801 121.223 0.011 0.000 2.021 56 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 56 L C 3.256 180.133 176.870 0.012 0.000 1.074 56 L CA 2.091 56.938 54.840 0.011 0.000 0.760 56 L CB -0.515 41.550 42.059 0.011 0.000 0.889 56 L HN 0.351 nan 8.230 nan 0.000 0.433 57 A N -0.333 122.495 122.820 0.013 0.000 1.841 57 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 57 A C 2.366 179.958 177.584 0.012 0.000 1.195 57 A CA 2.067 54.112 52.037 0.014 0.000 0.611 57 A CB -0.888 18.122 19.000 0.017 0.000 0.835 57 A HN 0.637 nan 8.150 nan 0.000 0.443 58 S N -1.769 113.938 115.700 0.012 0.000 2.447 58 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 58 S C 0.765 175.372 174.600 0.012 0.000 1.006 58 S CA 1.160 59.366 58.200 0.010 0.000 0.957 58 S CB -0.076 63.128 63.200 0.007 0.000 0.773 58 S HN 0.459 nan 8.310 nan 0.000 0.507 59 K N 0.475 120.883 120.400 0.013 0.000 3.379 59 K HA -0.131 4.189 4.320 -0.000 0.000 0.300 59 K C -0.443 176.169 176.600 0.020 0.000 1.302 59 K CA 1.461 57.758 56.287 0.016 0.000 0.877 59 K CB -2.418 30.091 32.500 0.015 0.000 1.343 59 K HN 0.902 nan 8.250 nan 0.000 0.488 60 K N -2.462 117.949 120.400 0.020 0.000 2.575 60 K HA 0.495 4.815 4.320 -0.000 0.000 0.279 60 K C 0.230 176.843 176.600 0.021 0.000 0.969 60 K CA -0.496 55.808 56.287 0.028 0.000 0.868 60 K CB 1.432 33.953 32.500 0.034 0.000 1.457 60 K HN -0.079 nan 8.250 nan 0.000 0.426 61 T N -3.226 111.349 114.554 0.035 0.000 3.145 61 T HA 0.026 4.376 4.350 -0.000 0.000 0.281 61 T C 0.618 175.330 174.700 0.019 0.000 1.003 61 T CA 0.378 62.492 62.100 0.024 0.000 0.901 61 T CB -0.501 68.386 68.868 0.030 0.000 1.112 61 T HN 1.022 nan 8.240 nan 0.000 0.535 62 T N 0.013 114.568 114.554 0.002 0.000 3.978 62 T HA -0.242 4.108 4.350 -0.000 0.000 0.339 62 T C 0.212 174.979 174.700 0.112 0.000 0.764 62 T CA 1.288 63.319 62.100 -0.115 0.000 1.874 62 T CB -3.170 65.558 68.868 -0.233 0.000 1.901 62 T HN 1.282 nan 8.240 nan 0.000 0.814 63 T N -1.903 112.783 114.554 0.220 0.000 2.912 63 T HA 0.744 5.094 4.350 -0.000 0.000 0.299 63 T C -0.010 174.790 174.700 0.168 0.000 1.052 63 T CA -0.357 61.865 62.100 0.203 0.000 0.996 63 T CB 2.246 71.169 68.868 0.091 0.000 1.070 63 T HN 1.412 nan 8.240 nan 0.000 0.465 64 V N 0.230 120.202 119.914 0.096 0.000 3.096 64 V HA 1.042 5.162 4.120 -0.000 0.000 0.319 64 V C 0.492 176.581 176.094 -0.007 0.000 1.103 64 V CA -0.722 61.575 62.300 -0.005 0.000 1.016 64 V CB 1.309 33.059 31.823 -0.121 0.000 1.090 64 V HN 1.307 nan 8.190 nan 0.000 0.449 65 G N -0.287 108.500 108.800 -0.022 0.000 2.389 65 G HA2 0.621 4.581 3.960 -0.000 0.000 0.328 65 G HA3 0.621 4.581 3.960 -0.000 0.000 0.328 65 G C -1.258 173.627 174.900 -0.025 0.000 1.133 65 G CA -0.713 44.380 45.100 -0.012 0.000 0.891 65 G HN 1.101 nan 8.290 nan 0.000 0.485 66 V N 2.530 122.427 119.914 -0.028 0.000 2.509 66 V HA 0.277 4.397 4.120 -0.000 0.000 0.289 66 V C -0.668 175.380 176.094 -0.077 0.000 1.026 66 V CA -0.429 61.837 62.300 -0.056 0.000 0.872 66 V CB 1.370 33.154 31.823 -0.065 0.000 1.017 66 V HN 0.650 nan 8.190 nan 0.000 0.436 67 I N 5.979 126.481 120.570 -0.114 0.000 2.297 67 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 67 I C -0.229 175.666 176.117 -0.370 0.000 1.033 67 I CA 0.146 61.327 61.300 -0.198 0.000 1.253 67 I CB 1.185 39.094 38.000 -0.150 0.000 1.396 67 I HN 0.499 nan 8.210 nan 0.000 0.476 68 I N 8.572 128.963 120.570 -0.299 0.000 2.569 68 I HA 0.435 4.605 4.170 -0.000 0.000 0.296 68 I C -1.547 174.326 176.117 -0.406 0.000 1.028 68 I CA -2.381 58.694 61.300 -0.376 0.000 1.082 68 I CB 2.867 40.717 38.000 -0.250 0.000 1.264 68 I HN 0.350 nan 8.210 nan 0.000 0.429 69 P HA -0.091 nan 4.420 nan 0.000 0.215 69 P C -0.411 176.703 177.300 -0.311 0.000 1.157 69 P CA 1.354 64.183 63.100 -0.451 0.000 0.863 69 P CB 0.212 31.562 31.700 -0.583 0.000 0.787 70 D N -1.805 118.385 120.400 -0.349 0.000 2.419 70 D HA 0.115 4.755 4.640 -0.000 0.000 0.219 70 D C 0.225 176.498 176.300 -0.045 0.000 1.349 70 D CA -0.466 53.454 54.000 -0.132 0.000 0.964 70 D CB 0.092 40.861 40.800 -0.052 0.000 1.463 70 D HN -0.172 nan 8.370 nan 0.000 0.573 71 I N 2.743 123.292 120.570 -0.035 0.000 2.916 71 I HA -0.106 4.064 4.170 -0.000 0.000 0.267 71 I C 1.419 177.560 176.117 0.040 0.000 1.263 71 I CA 1.246 62.553 61.300 0.011 0.000 1.471 71 I CB 0.194 38.186 38.000 -0.013 0.000 1.089 71 I HN 0.434 nan 8.210 nan 0.000 0.468 72 S N -0.981 114.742 115.700 0.038 0.000 2.603 72 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 72 S C 1.018 175.658 174.600 0.066 0.000 0.967 72 S CA -0.070 58.155 58.200 0.042 0.000 0.920 72 S CB -0.478 62.740 63.200 0.031 0.000 0.773 72 S HN 0.390 nan 8.310 nan 0.000 0.529 73 S N 1.149 116.914 115.700 0.109 0.000 2.528 73 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 73 S C 1.165 175.832 174.600 0.111 0.000 1.297 73 S CA -0.806 57.479 58.200 0.141 0.000 1.052 73 S CB 0.157 63.526 63.200 0.281 0.000 0.917 73 S HN 0.344 nan 8.310 nan 0.000 0.492 74 I N 4.985 125.611 120.570 0.093 0.000 2.335 74 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 74 I C 1.461 177.631 176.117 0.088 0.000 1.129 74 I CA 1.601 62.949 61.300 0.079 0.000 1.402 74 I CB -0.794 37.253 38.000 0.078 0.000 1.069 74 I HN 0.882 nan 8.210 nan 0.000 0.424 75 F N 0.561 120.464 119.950 -0.079 0.000 2.059 75 F HA -0.269 4.258 4.527 -0.000 0.000 0.289 75 F C 2.413 178.109 175.800 -0.173 0.000 1.128 75 F CA 1.487 59.382 58.000 -0.176 0.000 1.181 75 F CB -0.772 38.007 39.000 -0.368 0.000 1.012 75 F HN -0.037 nan 8.300 nan 0.000 0.473 76 Y N 1.317 121.566 120.300 -0.084 0.000 2.193 76 Y HA -0.282 4.268 4.550 -0.000 0.000 0.285 76 Y C 3.003 178.791 175.900 -0.187 0.000 1.166 76 Y CA 1.538 59.518 58.100 -0.199 0.000 1.181 76 Y CB -1.415 37.016 38.460 -0.050 0.000 0.976 76 Y HN 0.241 nan 8.280 nan 0.000 0.520 77 S N -0.061 115.657 115.700 0.030 0.000 2.348 77 S HA -0.281 4.189 4.470 -0.000 0.000 0.221 77 S C 1.948 176.518 174.600 -0.050 0.000 1.033 77 S CA 1.376 59.577 58.200 0.000 0.000 1.010 77 S CB -0.656 62.556 63.200 0.021 0.000 0.891 77 S HN 0.492 nan 8.310 nan 0.000 0.442 78 E N 1.519 121.669 120.200 -0.083 0.000 2.160 78 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 78 E C 1.881 178.406 176.600 -0.125 0.000 0.991 78 E CA 1.143 57.505 56.400 -0.064 0.000 0.810 78 E CB -0.629 29.032 29.700 -0.066 0.000 0.742 78 E HN 0.624 nan 8.360 nan 0.000 0.466 79 L N -0.642 120.413 121.223 -0.280 0.000 2.217 79 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 79 L C 2.208 178.955 176.870 -0.205 0.000 1.107 79 L CA 1.074 55.732 54.840 -0.303 0.000 0.783 79 L CB -0.286 41.508 42.059 -0.442 0.000 0.919 79 L HN 0.314 nan 8.230 nan 0.000 0.442 80 A N -0.177 122.561 122.820 -0.136 0.000 1.897 80 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 80 A C 2.259 179.776 177.584 -0.110 0.000 1.181 80 A CA 1.436 53.412 52.037 -0.101 0.000 0.620 80 A CB -0.431 18.536 19.000 -0.055 0.000 0.821 80 A HN 0.375 nan 8.150 nan 0.000 0.443 81 R N 0.066 120.517 120.500 -0.081 0.000 2.152 81 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 81 R C 2.028 178.206 176.300 -0.204 0.000 1.117 81 R CA 1.675 57.755 56.100 -0.033 0.000 0.981 81 R CB -0.868 29.496 30.300 0.107 0.000 0.870 81 R HN 0.421 nan 8.270 nan 0.000 0.451 82 G N 0.297 108.782 108.800 -0.525 0.000 2.404 82 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 82 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 82 G C 1.461 176.048 174.900 -0.520 0.000 1.174 82 G CA 0.851 45.269 45.100 -1.137 0.000 0.780 82 G HN 0.299 nan 8.290 nan 0.000 0.537 83 I N 0.253 120.639 120.570 -0.305 0.000 2.142 83 I HA -0.141 4.028 4.170 -0.000 0.000 0.240 83 I C 2.774 178.823 176.117 -0.113 0.000 1.078 83 I CA 1.181 62.374 61.300 -0.180 0.000 1.343 83 I CB -0.229 37.688 38.000 -0.137 0.000 1.046 83 I HN 0.134 nan 8.210 nan 0.000 0.405 84 E N 1.040 121.186 120.200 -0.091 0.000 2.118 84 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 84 E C 1.677 178.275 176.600 -0.003 0.000 0.992 84 E CA 1.595 57.976 56.400 -0.032 0.000 0.804 84 E CB -0.139 29.548 29.700 -0.022 0.000 0.741 84 E HN 0.423 nan 8.360 nan 0.000 0.458 85 D N 0.059 120.448 120.400 -0.017 0.000 2.117 85 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 85 D C 1.855 178.188 176.300 0.053 0.000 0.982 85 D CA 0.482 54.507 54.000 0.041 0.000 0.828 85 D CB -0.071 40.799 40.800 0.118 0.000 0.967 85 D HN 0.206 nan 8.370 nan 0.000 0.464 86 I N 0.822 121.410 120.570 0.030 0.000 2.676 86 I HA -0.064 4.106 4.170 -0.000 0.000 0.259 86 I C 2.223 178.459 176.117 0.199 0.000 1.194 86 I CA 0.354 61.723 61.300 0.114 0.000 1.473 86 I CB -1.058 36.986 38.000 0.073 0.000 1.096 86 I HN -0.137 nan 8.210 nan 0.000 0.443 87 A N 0.652 123.543 122.820 0.118 0.000 1.897 87 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 87 A C 2.375 180.090 177.584 0.219 0.000 1.181 87 A CA 1.922 54.064 52.037 0.174 0.000 0.620 87 A CB -0.884 18.174 19.000 0.095 0.000 0.821 87 A HN 0.374 nan 8.150 nan 0.000 0.443 88 T N -0.047 114.581 114.554 0.123 0.000 2.788 88 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 88 T C 1.923 176.654 174.700 0.052 0.000 1.044 88 T CA 1.656 63.804 62.100 0.080 0.000 1.139 88 T CB -0.354 68.541 68.868 0.045 0.000 0.867 88 T HN 0.494 nan 8.240 nan 0.000 0.454 89 M N 0.277 119.900 119.600 0.038 0.000 2.106 89 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 89 M C 0.701 176.864 176.300 -0.228 0.000 1.068 89 M CA 1.776 57.012 55.300 -0.106 0.000 1.100 89 M CB -0.162 32.366 32.600 -0.120 0.000 1.351 89 M HN 0.257 nan 8.290 nan 0.000 0.404 90 Y N 1.449 121.815 120.300 0.110 0.000 2.718 90 Y HA 0.184 4.734 4.550 -0.000 0.000 0.322 90 Y C 0.003 175.972 175.900 0.115 0.000 1.122 90 Y CA -0.617 57.579 58.100 0.161 0.000 1.348 90 Y CB -0.089 38.534 38.460 0.272 0.000 1.174 90 Y HN 0.134 nan 8.280 nan 0.000 0.523 91 K N -0.759 119.696 120.400 0.092 0.000 3.451 91 K HA -0.264 4.055 4.320 -0.000 0.000 0.273 91 K C -1.535 174.988 176.600 -0.129 0.000 0.944 91 K CA 0.817 57.085 56.287 -0.032 0.000 0.734 91 K CB -2.419 30.018 32.500 -0.104 0.000 1.437 91 K HN 0.481 nan 8.250 nan 0.000 0.454 92 Y N -0.371 119.961 120.300 0.053 0.000 2.477 92 Y HA 0.375 4.925 4.550 -0.000 0.000 0.347 92 Y C 0.772 176.684 175.900 0.020 0.000 0.981 92 Y CA -0.942 57.181 58.100 0.038 0.000 1.033 92 Y CB 1.975 40.463 38.460 0.045 0.000 1.245 92 Y HN 0.123 nan 8.280 nan 0.000 0.455 93 N N 1.160 119.977 118.700 0.196 0.000 2.477 93 N HA 0.662 5.402 4.740 -0.000 0.000 0.284 93 N C -1.668 173.901 175.510 0.097 0.000 1.182 93 N CA -0.445 52.669 53.050 0.107 0.000 0.949 93 N CB 1.102 39.626 38.487 0.061 0.000 1.204 93 N HN 0.342 nan 8.380 nan 0.000 0.526 94 I N 1.303 121.903 120.570 0.050 0.000 2.569 94 I HA 0.399 4.569 4.170 -0.000 0.000 0.296 94 I C -1.170 174.953 176.117 0.011 0.000 1.028 94 I CA -0.482 60.831 61.300 0.022 0.000 1.082 94 I CB 1.739 39.741 38.000 0.004 0.000 1.264 94 I HN 0.378 nan 8.210 nan 0.000 0.429 95 I N 6.606 127.177 120.570 0.002 0.000 2.390 95 I HA 0.323 4.492 4.170 -0.000 0.000 0.283 95 I C -0.649 175.459 176.117 -0.015 0.000 1.016 95 I CA -0.349 60.950 61.300 -0.003 0.000 1.151 95 I CB 1.002 39.002 38.000 0.000 0.000 1.293 95 I HN 0.220 nan 8.210 nan 0.000 0.458 96 L N 5.999 127.211 121.223 -0.018 0.000 2.379 96 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 96 L C -0.071 176.781 176.870 -0.029 0.000 1.084 96 L CA 0.122 54.944 54.840 -0.030 0.000 0.802 96 L CB 1.463 43.505 42.059 -0.029 0.000 1.175 96 L HN 0.815 nan 8.230 nan 0.000 0.448 97 S N 1.651 117.326 115.700 -0.042 0.000 2.560 97 S HA 0.413 4.883 4.470 -0.000 0.000 0.283 97 S C -1.144 173.420 174.600 -0.061 0.000 1.141 97 S CA -1.111 57.067 58.200 -0.036 0.000 0.902 97 S CB 0.806 63.993 63.200 -0.021 0.000 1.104 97 S HN 0.579 nan 8.310 nan 0.000 0.454 98 N N 1.211 119.879 118.700 -0.053 0.000 2.518 98 N HA 0.517 5.257 4.740 -0.000 0.000 0.283 98 N C 1.045 176.518 175.510 -0.062 0.000 1.119 98 N CA -0.138 52.865 53.050 -0.079 0.000 0.983 98 N CB 1.427 39.878 38.487 -0.061 0.000 1.139 98 N HN 0.772 nan 8.380 nan 0.000 0.465 99 S N 0.117 115.758 115.700 -0.098 0.000 2.506 99 S HA 0.074 4.544 4.470 -0.000 0.000 0.219 99 S C 0.218 174.798 174.600 -0.035 0.000 1.031 99 S CA -0.226 57.945 58.200 -0.048 0.000 0.911 99 S CB 0.164 63.322 63.200 -0.069 0.000 0.812 99 S HN 0.538 nan 8.310 nan 0.000 0.497 100 D N 1.959 122.316 120.400 -0.072 0.000 2.983 100 D HA -0.178 4.462 4.640 -0.000 0.000 0.225 100 D C -0.052 176.235 176.300 -0.021 0.000 1.174 100 D CA 1.239 55.212 54.000 -0.044 0.000 0.831 100 D CB -1.240 39.552 40.800 -0.013 0.000 1.104 100 D HN 0.630 nan 8.370 nan 0.000 0.421 101 Q N -2.881 116.900 119.800 -0.033 0.000 2.406 101 Q HA -0.291 4.049 4.340 -0.000 0.000 0.236 101 Q C 0.104 176.142 176.000 0.063 0.000 0.799 101 Q CA 1.417 57.229 55.803 0.015 0.000 1.286 101 Q CB -2.263 26.486 28.738 0.018 0.000 1.615 101 Q HN 0.659 nan 8.270 nan 0.000 0.621 102 N N 0.817 119.552 118.700 0.059 0.000 2.402 102 N HA 0.212 4.952 4.740 -0.000 0.000 0.252 102 N C 1.029 176.604 175.510 0.109 0.000 1.118 102 N CA 0.226 53.317 53.050 0.069 0.000 0.945 102 N CB 0.345 38.860 38.487 0.047 0.000 1.147 102 N HN 0.236 nan 8.380 nan 0.000 0.495 103 M N 2.232 121.911 119.600 0.131 0.000 2.116 103 M HA -0.289 4.191 4.480 -0.000 0.000 0.255 103 M C 1.773 178.125 176.300 0.086 0.000 1.075 103 M CA 1.890 57.286 55.300 0.159 0.000 1.087 103 M CB -0.107 32.556 32.600 0.105 0.000 1.340 103 M HN 0.808 nan 8.290 nan 0.000 0.402 104 E N 0.098 120.329 120.200 0.051 0.000 2.038 104 E HA -0.311 4.038 4.350 -0.000 0.000 0.195 104 E C 1.930 178.576 176.600 0.076 0.000 1.000 104 E CA 1.919 58.336 56.400 0.029 0.000 0.803 104 E CB -0.080 29.621 29.700 0.000 0.000 0.750 104 E HN 0.452 nan 8.360 nan 0.000 0.448 105 K N 0.595 121.050 120.400 0.092 0.000 2.026 105 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 105 K C 1.941 178.650 176.600 0.181 0.000 1.048 105 K CA 1.868 58.236 56.287 0.135 0.000 0.929 105 K CB 0.003 32.559 32.500 0.093 0.000 0.713 105 K HN 0.189 nan 8.250 nan 0.000 0.439 106 E N 0.446 120.763 120.200 0.195 0.000 2.026 106 E HA -0.261 4.089 4.350 -0.000 0.000 0.206 106 E C 2.042 178.803 176.600 0.267 0.000 1.028 106 E CA 1.916 58.493 56.400 0.296 0.000 0.845 106 E CB -0.429 29.551 29.700 0.465 0.000 0.772 106 E HN 0.215 nan 8.360 nan 0.000 0.462 107 L N 0.413 121.745 121.223 0.181 0.000 2.137 107 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 107 L C 2.637 179.589 176.870 0.136 0.000 1.085 107 L CA 1.438 56.334 54.840 0.092 0.000 0.760 107 L CB -0.550 41.495 42.059 -0.024 0.000 0.893 107 L HN 0.253 nan 8.230 nan 0.000 0.434 108 H N -0.059 119.042 119.070 0.051 0.000 2.333 108 H HA -0.087 4.468 4.556 -0.000 0.000 0.302 108 H C 2.125 177.488 175.328 0.058 0.000 1.075 108 H CA 1.544 57.617 56.048 0.041 0.000 1.348 108 H CB -0.087 29.694 29.762 0.031 0.000 1.393 108 H HN 0.131 nan 8.280 nan 0.000 0.509 109 L N -0.131 121.110 121.223 0.030 0.000 2.079 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 109 L C 2.698 179.573 176.870 0.008 0.000 1.081 109 L CA 1.092 55.919 54.840 -0.022 0.000 0.752 109 L CB -0.512 41.585 42.059 0.063 0.000 0.896 109 L HN 0.324 nan 8.230 nan 0.000 0.433 110 L N -0.123 121.157 121.223 0.095 0.000 1.989 110 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 110 L C 2.412 179.306 176.870 0.040 0.000 1.071 110 L CA 1.611 56.521 54.840 0.116 0.000 0.749 110 L CB -0.346 41.816 42.059 0.171 0.000 0.890 110 L HN 0.428 nan 8.230 nan 0.000 0.431 111 N N -0.840 117.861 118.700 0.003 0.000 2.223 111 N HA -0.141 4.598 4.740 -0.000 0.000 0.185 111 N C 1.661 177.130 175.510 -0.069 0.000 1.016 111 N CA 1.754 54.790 53.050 -0.023 0.000 0.863 111 N CB -0.258 38.226 38.487 -0.005 0.000 0.983 111 N HN 0.378 nan 8.380 nan 0.000 0.429 112 T N 1.495 115.961 114.554 -0.147 0.000 2.701 112 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 112 T C 2.120 176.783 174.700 -0.061 0.000 1.040 112 T CA 0.966 62.981 62.100 -0.141 0.000 1.147 112 T CB -0.090 68.655 68.868 -0.206 0.000 0.865 112 T HN 0.181 nan 8.240 nan 0.000 0.426 113 M N 0.751 120.327 119.600 -0.039 0.000 2.108 113 M HA -0.043 4.436 4.480 -0.000 0.000 0.261 113 M C 2.256 178.556 176.300 0.000 0.000 1.066 113 M CA 1.579 56.873 55.300 -0.010 0.000 1.107 113 M CB -0.736 31.869 32.600 0.009 0.000 1.356 113 M HN 0.167 nan 8.290 nan 0.000 0.406 114 L N -0.337 120.889 121.223 0.005 0.000 2.131 114 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 114 L C 2.666 179.539 176.870 0.005 0.000 1.092 114 L CA 1.223 56.069 54.840 0.011 0.000 0.759 114 L CB -1.232 40.839 42.059 0.019 0.000 0.903 114 L HN 0.440 nan 8.230 nan 0.000 0.435 115 G N -0.311 108.485 108.800 -0.005 0.000 2.404 115 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 115 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 115 G C 1.508 176.407 174.900 -0.002 0.000 1.174 115 G CA 0.116 45.213 45.100 -0.005 0.000 0.780 115 G HN 0.148 nan 8.290 nan 0.000 0.537 116 K N 0.714 121.111 120.400 -0.004 0.000 2.616 116 K HA -0.019 4.301 4.320 -0.000 0.000 0.192 116 K C 0.452 177.057 176.600 0.009 0.000 1.031 116 K CA 0.285 56.573 56.287 0.001 0.000 1.004 116 K CB -0.022 32.478 32.500 -0.001 0.000 0.810 116 K HN 0.318 nan 8.250 nan 0.000 0.497 117 Q N -0.356 119.450 119.800 0.011 0.000 2.460 117 Q HA -0.143 4.197 4.340 -0.000 0.000 0.311 117 Q C 0.011 176.026 176.000 0.026 0.000 1.396 117 Q CA 0.678 56.492 55.803 0.017 0.000 0.838 117 Q CB -2.739 26.010 28.738 0.017 0.000 1.140 117 Q HN 0.302 nan 8.270 nan 0.000 0.415 118 V N -2.407 117.522 119.914 0.025 0.000 2.811 118 V HA 0.199 4.319 4.120 -0.000 0.000 0.302 118 V C 1.102 177.219 176.094 0.038 0.000 1.063 118 V CA -0.082 62.238 62.300 0.034 0.000 1.088 118 V CB 1.077 32.912 31.823 0.020 0.000 0.982 118 V HN 0.078 nan 8.190 nan 0.000 0.485 119 D N 2.384 122.823 120.400 0.066 0.000 2.340 119 D HA 0.395 5.034 4.640 -0.000 0.000 0.220 119 D C 0.727 177.030 176.300 0.006 0.000 1.039 119 D CA 1.432 55.476 54.000 0.072 0.000 0.866 119 D CB 0.531 41.444 40.800 0.189 0.000 0.913 119 D HN 1.131 nan 8.370 nan 0.000 0.523 120 G N -0.389 108.394 108.800 -0.028 0.000 2.340 120 G HA2 0.446 4.406 3.960 -0.000 0.000 0.298 120 G HA3 0.446 4.406 3.960 -0.000 0.000 0.298 120 G C -1.704 173.149 174.900 -0.078 0.000 1.498 120 G CA -0.873 44.179 45.100 -0.080 0.000 0.847 120 G HN 0.022 nan 8.290 nan 0.000 0.594 121 I N -0.284 120.233 120.570 -0.088 0.000 2.769 121 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 121 I C -0.617 175.447 176.117 -0.088 0.000 1.128 121 I CA -1.282 59.978 61.300 -0.066 0.000 1.031 121 I CB 2.596 40.581 38.000 -0.025 0.000 1.235 121 I HN 0.310 nan 8.210 nan 0.000 0.423 122 V N 4.940 124.817 119.914 -0.062 0.000 2.448 122 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 122 V C -1.001 175.094 176.094 0.002 0.000 1.025 122 V CA -0.592 61.673 62.300 -0.060 0.000 0.859 122 V CB 1.823 33.596 31.823 -0.083 0.000 0.988 122 V HN 0.455 nan 8.190 nan 0.000 0.431 123 F N 5.907 125.767 119.950 -0.149 0.000 2.482 123 F HA 0.783 5.309 4.527 -0.000 0.000 0.331 123 F C -0.277 175.500 175.800 -0.037 0.000 1.115 123 F CA -0.786 57.153 58.000 -0.103 0.000 0.955 123 F CB 1.838 40.727 39.000 -0.185 0.000 1.136 123 F HN 0.378 nan 8.300 nan 0.000 0.452 124 M N 5.815 125.012 119.600 -0.672 0.000 2.093 124 M HA 0.551 5.031 4.480 -0.000 0.000 0.297 124 M C -0.294 175.675 176.300 -0.551 0.000 0.938 124 M CA -0.403 54.691 55.300 -0.342 0.000 0.920 124 M CB 1.752 34.264 32.600 -0.146 0.000 1.517 124 M HN 0.757 nan 8.290 nan 0.000 0.427 125 G N 0.565 109.301 108.800 -0.107 0.000 2.725 125 G HA2 0.653 4.613 3.960 -0.000 0.000 0.288 125 G HA3 0.653 4.613 3.960 -0.000 0.000 0.288 125 G C 0.060 175.026 174.900 0.110 0.000 1.399 125 G CA -0.543 44.562 45.100 0.009 0.000 0.859 125 G HN 0.712 nan 8.290 nan 0.000 0.479 126 G N -1.067 107.780 108.800 0.079 0.000 2.939 126 G HA2 0.205 4.164 3.960 -0.000 0.000 0.216 126 G HA3 0.205 4.164 3.960 -0.000 0.000 0.216 126 G C 0.274 175.212 174.900 0.063 0.000 1.125 126 G CA 0.099 45.249 45.100 0.083 0.000 0.766 126 G HN 0.569 nan 8.290 nan 0.000 0.541 127 N N 0.506 119.229 118.700 0.039 0.000 2.675 127 N HA 0.288 5.028 4.740 -0.000 0.000 0.254 127 N C -1.472 173.970 175.510 -0.114 0.000 1.224 127 N CA -0.575 52.481 53.050 0.010 0.000 0.777 127 N CB 0.682 39.196 38.487 0.045 0.000 1.256 127 N HN -0.160 nan 8.380 nan 0.000 0.531 128 I N 1.958 122.466 120.570 -0.104 0.000 2.308 128 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 128 I C 1.368 177.474 176.117 -0.019 0.000 1.078 128 I CA -0.253 60.905 61.300 -0.235 0.000 1.292 128 I CB 0.659 38.629 38.000 -0.050 0.000 1.423 128 I HN 0.397 nan 8.210 nan 0.000 0.493 129 T N 0.450 115.127 114.554 0.204 0.000 2.847 129 T HA 0.199 4.549 4.350 -0.000 0.000 0.279 129 T C 0.979 175.726 174.700 0.079 0.000 0.984 129 T CA -0.644 61.561 62.100 0.174 0.000 0.988 129 T CB 0.943 69.923 68.868 0.186 0.000 1.040 129 T HN 0.553 nan 8.240 nan 0.000 0.528 130 D N -0.059 120.354 120.400 0.021 0.000 2.228 130 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 130 D C 1.674 177.936 176.300 -0.064 0.000 0.988 130 D CA 1.398 55.389 54.000 -0.015 0.000 0.864 130 D CB 0.137 40.929 40.800 -0.014 0.000 0.928 130 D HN 0.828 nan 8.370 nan 0.000 0.469 131 E N 0.193 120.335 120.200 -0.096 0.000 2.028 131 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 131 E C 1.895 178.314 176.600 -0.301 0.000 0.984 131 E CA 0.755 57.045 56.400 -0.184 0.000 0.800 131 E CB 0.035 29.602 29.700 -0.221 0.000 0.758 131 E HN 0.360 nan 8.360 nan 0.000 0.448 132 H N -0.107 118.741 119.070 -0.369 0.000 2.321 132 H HA -0.178 4.378 4.556 -0.000 0.000 0.295 132 H C 2.173 176.901 175.328 -0.999 0.000 1.102 132 H CA 2.093 57.681 56.048 -0.766 0.000 1.266 132 H CB -0.227 29.109 29.762 -0.711 0.000 1.363 132 H HN 0.049 nan 8.280 nan 0.000 0.492 133 V N 0.644 120.346 119.914 -0.354 0.000 2.287 133 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 133 V C 2.635 178.655 176.094 -0.123 0.000 1.053 133 V CA 1.793 63.998 62.300 -0.157 0.000 1.027 133 V CB -1.190 30.618 31.823 -0.024 0.000 0.646 133 V HN 0.620 nan 8.190 nan 0.000 0.447 134 A N -0.176 122.562 122.820 -0.136 0.000 1.908 134 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 134 A C 2.203 179.729 177.584 -0.097 0.000 1.181 134 A CA 2.204 54.188 52.037 -0.089 0.000 0.627 134 A CB -0.571 18.375 19.000 -0.090 0.000 0.818 134 A HN 0.557 nan 8.150 nan 0.000 0.445 135 E N -0.365 119.715 120.200 -0.200 0.000 2.038 135 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 135 E C 1.680 178.274 176.600 -0.011 0.000 1.000 135 E CA 1.647 57.951 56.400 -0.160 0.000 0.803 135 E CB -0.490 29.036 29.700 -0.289 0.000 0.750 135 E HN 0.684 nan 8.360 nan 0.000 0.448 136 F N 0.785 120.698 119.950 -0.062 0.000 2.065 136 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 136 F C 2.347 178.128 175.800 -0.031 0.000 1.112 136 F CA 1.076 59.040 58.000 -0.060 0.000 1.212 136 F CB -0.258 38.695 39.000 -0.079 0.000 0.975 136 F HN -0.014 nan 8.300 nan 0.000 0.476 137 K N 0.416 120.923 120.400 0.178 0.000 2.113 137 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 137 K C 1.146 177.786 176.600 0.065 0.000 1.047 137 K CA 1.613 57.959 56.287 0.099 0.000 0.928 137 K CB -0.357 32.180 32.500 0.062 0.000 0.716 137 K HN 0.392 nan 8.250 nan 0.000 0.446 138 R N 0.578 121.109 120.500 0.052 0.000 3.179 138 R HA 0.196 4.536 4.340 -0.000 0.000 0.317 138 R C -0.235 176.091 176.300 0.042 0.000 1.331 138 R CA -0.185 55.936 56.100 0.035 0.000 1.184 138 R CB 0.576 30.885 30.300 0.016 0.000 1.408 138 R HN -0.166 nan 8.270 nan 0.000 0.598 139 S N 1.366 117.101 115.700 0.058 0.000 2.541 139 S HA 0.348 4.818 4.470 -0.000 0.000 0.283 139 S C -1.132 173.487 174.600 0.033 0.000 1.196 139 S CA -1.752 56.479 58.200 0.052 0.000 1.062 139 S CB 1.275 64.517 63.200 0.069 0.000 1.009 139 S HN 0.261 nan 8.310 nan 0.000 0.502 140 P HA -0.005 nan 4.420 nan 0.000 0.216 140 P C 0.628 177.936 177.300 0.013 0.000 1.153 140 P CA 0.911 64.022 63.100 0.019 0.000 0.844 140 P CB -0.383 31.328 31.700 0.018 0.000 0.787 141 V N -4.131 115.788 119.914 0.009 0.000 2.966 141 V HA 0.564 4.684 4.120 -0.000 0.000 0.317 141 V C -2.778 173.304 176.094 -0.021 0.000 1.070 141 V CA -3.065 59.233 62.300 -0.004 0.000 1.008 141 V CB 0.212 32.032 31.823 -0.005 0.000 1.070 141 V HN -0.201 nan 8.190 nan 0.000 0.457 142 P HA 0.407 nan 4.420 nan 0.000 0.268 142 P C -0.717 176.521 177.300 -0.104 0.000 1.205 142 P CA 0.281 63.336 63.100 -0.075 0.000 0.771 142 P CB 0.342 31.983 31.700 -0.097 0.000 0.858 143 I N 2.404 122.893 120.570 -0.136 0.000 2.509 143 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 143 I C -0.726 175.254 176.117 -0.228 0.000 1.020 143 I CA -0.997 60.173 61.300 -0.216 0.000 1.088 143 I CB 2.280 40.062 38.000 -0.362 0.000 1.267 143 I HN -0.038 nan 8.210 nan 0.000 0.430 144 V N 6.605 126.394 119.914 -0.207 0.000 2.525 144 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 144 V C -0.048 175.982 176.094 -0.106 0.000 1.034 144 V CA -0.608 61.598 62.300 -0.156 0.000 0.863 144 V CB 1.967 33.708 31.823 -0.137 0.000 0.999 144 V HN 0.490 nan 8.190 nan 0.000 0.423 145 L N 3.619 124.802 121.223 -0.067 0.000 2.417 145 L HA 0.762 5.102 4.340 -0.000 0.000 0.268 145 L C 0.505 177.403 176.870 0.047 0.000 1.158 145 L CA -0.107 54.756 54.840 0.039 0.000 0.819 145 L CB 1.047 43.156 42.059 0.083 0.000 1.112 145 L HN 0.774 nan 8.230 nan 0.000 0.458 146 A N 2.672 125.542 122.820 0.082 0.000 2.353 146 A HA 0.665 4.985 4.320 -0.000 0.000 0.299 146 A C 0.421 178.094 177.584 0.147 0.000 1.089 146 A CA -0.059 52.021 52.037 0.072 0.000 0.736 146 A CB 1.328 20.340 19.000 0.020 0.000 1.195 146 A HN 1.163 nan 8.150 nan 0.000 0.447 147 A N 1.856 124.781 122.820 0.175 0.000 2.640 147 A HA -0.003 4.317 4.320 -0.000 0.000 0.300 147 A C 0.503 178.279 177.584 0.320 0.000 1.499 147 A CA 1.332 53.545 52.037 0.293 0.000 0.759 147 A CB -2.236 16.987 19.000 0.370 0.000 1.048 147 A HN 1.519 nan 8.150 nan 0.000 0.450 148 S N -1.883 113.974 115.700 0.262 0.000 2.632 148 S HA 0.728 5.198 4.470 -0.000 0.000 0.289 148 S C -0.108 174.628 174.600 0.227 0.000 1.115 148 S CA -0.347 57.998 58.200 0.243 0.000 0.889 148 S CB 2.217 65.562 63.200 0.241 0.000 1.116 148 S HN 0.883 nan 8.310 nan 0.000 0.486 149 V N 1.757 121.785 119.914 0.189 0.000 2.435 149 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 149 V C -0.202 175.966 176.094 0.124 0.000 1.030 149 V CA -0.386 62.011 62.300 0.161 0.000 0.881 149 V CB 1.419 33.326 31.823 0.141 0.000 0.983 149 V HN 0.908 nan 8.190 nan 0.000 0.445 150 E N 2.850 123.117 120.200 0.111 0.000 2.518 150 E HA 0.296 4.646 4.350 -0.000 0.000 0.240 150 E C 0.300 176.945 176.600 0.074 0.000 0.996 150 E CA -0.364 56.092 56.400 0.094 0.000 0.768 150 E CB 1.269 31.034 29.700 0.110 0.000 1.329 150 E HN 0.703 nan 8.360 nan 0.000 0.408 151 E N 1.696 121.933 120.200 0.062 0.000 2.108 151 E HA -0.284 4.066 4.350 -0.000 0.000 0.203 151 E C 1.660 178.286 176.600 0.044 0.000 1.022 151 E CA 2.051 58.480 56.400 0.049 0.000 0.823 151 E CB 0.175 29.899 29.700 0.040 0.000 0.744 151 E HN 0.606 nan 8.360 nan 0.000 0.456 152 Q N 0.903 120.729 119.800 0.044 0.000 2.515 152 Q HA -0.119 4.221 4.340 -0.000 0.000 0.212 152 Q C -0.462 175.566 176.000 0.045 0.000 0.970 152 Q CA 0.858 56.684 55.803 0.039 0.000 0.941 152 Q CB -0.699 28.061 28.738 0.036 0.000 0.998 152 Q HN 0.516 nan 8.270 nan 0.000 0.518 153 E N 1.905 122.138 120.200 0.056 0.000 1.544 153 E HA -0.258 4.092 4.350 -0.000 0.000 0.167 153 E C -0.393 176.241 176.600 0.056 0.000 1.106 153 E CA 1.013 57.449 56.400 0.060 0.000 0.507 153 E CB -1.354 28.376 29.700 0.050 0.000 1.038 153 E HN 0.816 nan 8.360 nan 0.000 0.263 154 E N 0.024 120.265 120.200 0.068 0.000 2.810 154 E HA 0.139 4.489 4.350 -0.000 0.000 0.214 154 E C -0.661 175.995 176.600 0.094 0.000 0.980 154 E CA -0.533 55.905 56.400 0.065 0.000 1.159 154 E CB 0.876 30.605 29.700 0.049 0.000 1.047 154 E HN 0.182 nan 8.360 nan 0.000 0.484 155 T N 3.272 117.889 114.554 0.105 0.000 2.812 155 T HA 0.351 4.701 4.350 -0.000 0.000 0.282 155 T C -2.639 172.105 174.700 0.073 0.000 0.990 155 T CA -1.748 60.412 62.100 0.099 0.000 0.960 155 T CB 1.623 70.556 68.868 0.108 0.000 0.948 155 T HN 0.002 nan 8.240 nan 0.000 0.438 156 P HA 0.135 nan 4.420 nan 0.000 0.264 156 P C -0.471 176.824 177.300 -0.009 0.000 1.183 156 P CA 0.112 63.227 63.100 0.026 0.000 0.763 156 P CB 0.526 32.152 31.700 -0.123 0.000 0.807 157 S N 1.404 117.112 115.700 0.013 0.000 2.588 157 S HA 0.624 5.094 4.470 -0.000 0.000 0.269 157 S C -1.207 173.404 174.600 0.018 0.000 1.157 157 S CA -0.755 57.455 58.200 0.016 0.000 0.824 157 S CB 1.352 64.584 63.200 0.053 0.000 1.126 157 S HN 0.190 nan 8.310 nan 0.000 0.464 158 V N 0.916 120.842 119.914 0.021 0.000 2.638 158 V HA 0.995 5.115 4.120 -0.000 0.000 0.306 158 V C 0.330 176.447 176.094 0.037 0.000 1.052 158 V CA 0.371 62.681 62.300 0.017 0.000 0.885 158 V CB 0.874 32.695 31.823 -0.002 0.000 0.999 158 V HN 1.674 nan 8.190 nan 0.000 0.424 159 A N 4.558 127.391 122.820 0.021 0.000 3.287 159 A HA 0.885 5.205 4.320 -0.000 0.000 0.299 159 A C -1.513 176.025 177.584 -0.075 0.000 1.086 159 A CA -0.019 52.021 52.037 0.005 0.000 0.586 159 A CB 0.723 19.743 19.000 0.033 0.000 1.539 159 A HN 1.326 nan 8.150 nan 0.000 0.694 160 I N -2.340 118.075 120.570 -0.258 0.000 3.108 160 I HA 0.715 4.885 4.170 -0.000 0.000 0.312 160 I C -1.199 174.648 176.117 -0.450 0.000 1.095 160 I CA -0.619 60.518 61.300 -0.272 0.000 1.000 160 I CB 2.105 39.977 38.000 -0.213 0.000 1.229 160 I HN 0.478 nan 8.210 nan 0.000 0.454 161 D N 2.083 122.333 120.400 -0.250 0.000 2.422 161 D HA 0.199 4.839 4.640 -0.000 0.000 0.227 161 D C 0.416 176.585 176.300 -0.218 0.000 1.190 161 D CA 0.098 53.985 54.000 -0.188 0.000 0.905 161 D CB 0.125 40.901 40.800 -0.041 0.000 1.034 161 D HN 0.559 nan 8.370 nan 0.000 0.507 162 Y N 1.403 121.708 120.300 0.009 0.000 2.352 162 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 162 Y C 2.303 178.209 175.900 0.011 0.000 1.136 162 Y CA 0.462 58.571 58.100 0.016 0.000 1.227 162 Y CB 0.260 38.704 38.460 -0.027 0.000 0.991 162 Y HN 0.400 nan 8.280 nan 0.000 0.545 163 E N 0.360 120.644 120.200 0.140 0.000 2.107 163 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 163 E C 1.888 178.548 176.600 0.100 0.000 0.982 163 E CA 0.821 57.284 56.400 0.105 0.000 0.809 163 E CB 0.098 29.842 29.700 0.073 0.000 0.756 163 E HN 0.420 nan 8.360 nan 0.000 0.459 164 Q N -0.002 119.827 119.800 0.049 0.000 2.137 164 Q HA 0.018 4.357 4.340 -0.000 0.000 0.198 164 Q C 1.998 178.064 176.000 0.110 0.000 0.960 164 Q CA 1.146 56.992 55.803 0.071 0.000 0.847 164 Q CB -0.213 28.570 28.738 0.075 0.000 0.915 164 Q HN 0.293 nan 8.270 nan 0.000 0.448 165 A N 1.146 123.894 122.820 -0.120 0.000 1.883 165 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 165 A C 2.016 179.714 177.584 0.190 0.000 1.186 165 A CA 1.299 53.252 52.037 -0.141 0.000 0.624 165 A CB -0.560 18.326 19.000 -0.191 0.000 0.822 165 A HN 0.304 nan 8.150 nan 0.000 0.444 166 I N -1.670 119.054 120.570 0.257 0.000 2.179 166 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 166 I C 2.392 178.595 176.117 0.143 0.000 1.088 166 I CA 1.640 63.056 61.300 0.194 0.000 1.357 166 I CB -1.605 36.419 38.000 0.040 0.000 1.051 166 I HN 0.567 nan 8.210 nan 0.000 0.409 167 Y N 2.492 122.817 120.300 0.041 0.000 2.069 167 Y HA -0.350 4.199 4.550 -0.000 0.000 0.278 167 Y C 2.406 178.335 175.900 0.047 0.000 1.175 167 Y CA 2.233 60.350 58.100 0.028 0.000 1.134 167 Y CB -0.251 38.227 38.460 0.029 0.000 0.965 167 Y HN 0.237 nan 8.280 nan 0.000 0.498 168 D N 0.158 120.773 120.400 0.359 0.000 2.116 168 D HA -0.250 4.389 4.640 -0.000 0.000 0.193 168 D C 2.275 178.629 176.300 0.090 0.000 0.998 168 D CA 1.645 55.792 54.000 0.245 0.000 0.836 168 D CB -0.743 40.223 40.800 0.278 0.000 0.951 168 D HN 0.531 nan 8.370 nan 0.000 0.449 169 A N 0.589 123.461 122.820 0.086 0.000 1.902 169 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 169 A C 2.574 180.157 177.584 -0.002 0.000 1.181 169 A CA 1.309 53.374 52.037 0.047 0.000 0.623 169 A CB -0.712 18.334 19.000 0.077 0.000 0.818 169 A HN 0.158 nan 8.150 nan 0.000 0.443 170 V N 0.374 120.262 119.914 -0.044 0.000 2.358 170 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 170 V C 2.552 178.563 176.094 -0.138 0.000 1.047 170 V CA 2.368 64.615 62.300 -0.088 0.000 1.035 170 V CB -0.661 31.084 31.823 -0.130 0.000 0.658 170 V HN 0.647 nan 8.190 nan 0.000 0.452 171 K N 0.911 121.171 120.400 -0.232 0.000 2.009 171 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 171 K C 2.057 178.616 176.600 -0.067 0.000 1.049 171 K CA 1.909 58.071 56.287 -0.210 0.000 0.929 171 K CB -0.926 31.430 32.500 -0.240 0.000 0.714 171 K HN 0.391 nan 8.250 nan 0.000 0.440 172 L N 0.293 121.500 121.223 -0.026 0.000 1.997 172 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 172 L C 2.241 179.133 176.870 0.035 0.000 1.074 172 L CA 1.794 56.641 54.840 0.013 0.000 0.763 172 L CB -0.307 41.766 42.059 0.023 0.000 0.890 172 L HN 0.303 nan 8.230 nan 0.000 0.434 173 L N -1.354 119.892 121.223 0.038 0.000 2.083 173 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 173 L C 2.488 179.452 176.870 0.157 0.000 1.083 173 L CA 0.910 55.819 54.840 0.115 0.000 0.752 173 L CB -0.507 41.542 42.059 -0.017 0.000 0.899 173 L HN 0.158 nan 8.230 nan 0.000 0.433 174 V N -0.072 119.873 119.914 0.052 0.000 2.295 174 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 174 V C 2.120 178.234 176.094 0.033 0.000 1.049 174 V CA 1.990 64.313 62.300 0.039 0.000 1.024 174 V CB -0.447 31.357 31.823 -0.031 0.000 0.648 174 V HN 0.467 nan 8.190 nan 0.000 0.447 175 D N -0.133 120.278 120.400 0.018 0.000 2.182 175 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 175 D C 1.949 178.255 176.300 0.010 0.000 0.986 175 D CA 1.001 55.008 54.000 0.012 0.000 0.847 175 D CB -0.211 40.596 40.800 0.012 0.000 0.942 175 D HN 0.433 nan 8.370 nan 0.000 0.467 176 K N -0.097 120.321 120.400 0.030 0.000 2.589 176 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 176 K C 1.140 177.682 176.600 -0.097 0.000 1.029 176 K CA 0.479 56.761 56.287 -0.009 0.000 1.031 176 K CB 0.369 32.896 32.500 0.045 0.000 0.821 176 K HN 0.171 nan 8.250 nan 0.000 0.502 177 G N 1.402 110.168 108.800 -0.055 0.000 2.176 177 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 177 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 177 G C 0.027 174.877 174.900 -0.084 0.000 0.979 177 G CA -0.179 44.873 45.100 -0.080 0.000 0.641 177 G HN 0.412 nan 8.290 nan 0.000 0.530 178 H N -0.172 118.894 119.070 -0.007 0.000 2.757 178 H HA 0.433 4.989 4.556 -0.000 0.000 0.370 178 H C 1.090 176.419 175.328 0.001 0.000 1.172 178 H CA 1.287 57.332 56.048 -0.005 0.000 1.426 178 H CB 1.366 31.121 29.762 -0.013 0.000 1.438 178 H HN 0.155 nan 8.280 nan 0.000 0.612 179 T N -0.026 114.623 114.554 0.159 0.000 3.051 179 T HA 0.017 4.367 4.350 -0.000 0.000 0.254 179 T C -0.214 174.568 174.700 0.137 0.000 0.916 179 T CA -0.012 62.154 62.100 0.109 0.000 0.894 179 T CB 0.597 69.515 68.868 0.084 0.000 1.251 179 T HN 0.500 nan 8.240 nan 0.000 0.517 180 D N 2.173 122.661 120.400 0.145 0.000 2.458 180 D HA 0.390 5.030 4.640 -0.000 0.000 0.258 180 D C -0.795 175.423 176.300 -0.137 0.000 1.134 180 D CA -0.052 54.054 54.000 0.178 0.000 0.915 180 D CB 0.793 41.749 40.800 0.260 0.000 1.028 180 D HN 0.402 nan 8.370 nan 0.000 0.508 181 I N 1.417 121.937 120.570 -0.083 0.000 2.354 181 I HA 0.453 4.622 4.170 -0.000 0.000 0.292 181 I C 0.634 176.690 176.117 -0.103 0.000 0.989 181 I CA -0.669 60.552 61.300 -0.133 0.000 1.188 181 I CB 1.764 39.771 38.000 0.012 0.000 1.342 181 I HN 0.141 nan 8.210 nan 0.000 0.457 182 A N 6.518 129.180 122.820 -0.264 0.000 2.248 182 A HA 0.773 5.093 4.320 -0.000 0.000 0.316 182 A C -1.088 176.468 177.584 -0.047 0.000 1.101 182 A CA -0.414 51.513 52.037 -0.184 0.000 0.875 182 A CB 1.059 19.867 19.000 -0.320 0.000 1.207 182 A HN 0.697 nan 8.150 nan 0.000 0.504 183 F N 0.624 120.345 119.950 -0.382 0.000 2.653 183 F HA 0.491 5.018 4.527 -0.000 0.000 0.327 183 F C -1.273 174.335 175.800 -0.320 0.000 1.195 183 F CA -0.765 56.944 58.000 -0.485 0.000 0.993 183 F CB 1.579 39.926 39.000 -1.089 0.000 1.259 183 F HN 0.320 nan 8.300 nan 0.000 0.478 184 V N 6.307 125.925 119.914 -0.494 0.000 2.334 184 V HA 0.276 4.396 4.120 -0.000 0.000 0.267 184 V C 0.245 175.788 176.094 -0.919 0.000 1.040 184 V CA -0.067 61.900 62.300 -0.555 0.000 0.866 184 V CB 0.794 32.437 31.823 -0.301 0.000 1.019 184 V HN 0.821 nan 8.190 nan 0.000 0.468 185 S N 4.642 119.706 115.700 -1.060 0.000 2.590 185 S HA 0.833 5.303 4.470 -0.000 0.000 0.282 185 S C 0.323 174.544 174.600 -0.632 0.000 1.136 185 S CA -0.043 57.551 58.200 -1.011 0.000 1.030 185 S CB 1.556 64.203 63.200 -0.923 0.000 1.195 185 S HN 0.826 nan 8.310 nan 0.000 0.506 186 G N -0.039 108.414 108.800 -0.579 0.000 2.597 186 G HA2 0.631 4.590 3.960 -0.000 0.000 0.317 186 G HA3 0.631 4.590 3.960 -0.000 0.000 0.317 186 G C -3.018 171.570 174.900 -0.519 0.000 1.230 186 G CA -2.282 42.349 45.100 -0.783 0.000 0.996 186 G HN 0.621 nan 8.290 nan 0.000 0.490 187 P HA -0.074 nan 4.420 nan 0.000 0.257 187 P C 0.957 178.161 177.300 -0.159 0.000 1.162 187 P CA 0.242 63.198 63.100 -0.240 0.000 0.762 187 P CB 0.561 32.178 31.700 -0.139 0.000 0.753 188 M N 2.740 122.263 119.600 -0.128 0.000 2.539 188 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 188 M C 1.976 178.252 176.300 -0.040 0.000 1.069 188 M CA 0.949 56.202 55.300 -0.078 0.000 1.081 188 M CB -1.679 30.885 32.600 -0.059 0.000 1.412 188 M HN 0.400 nan 8.290 nan 0.000 0.482 189 A N 0.649 123.448 122.820 -0.035 0.000 1.841 189 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 189 A C 0.927 178.514 177.584 0.006 0.000 1.199 189 A CA 0.911 52.944 52.037 -0.007 0.000 0.621 189 A CB -0.773 18.228 19.000 0.002 0.000 0.835 189 A HN 0.537 nan 8.150 nan 0.000 0.445 190 E N 0.528 120.736 120.200 0.013 0.000 2.558 190 E HA 0.053 4.403 4.350 -0.000 0.000 0.255 190 E C -1.864 174.742 176.600 0.011 0.000 0.968 190 E CA -1.040 55.376 56.400 0.027 0.000 0.939 190 E CB 0.125 29.859 29.700 0.056 0.000 0.921 190 E HN 0.257 nan 8.360 nan 0.000 0.477 191 P HA -0.198 nan 4.420 nan 0.000 0.216 191 P C 1.326 178.632 177.300 0.009 0.000 1.150 191 P CA 0.908 64.021 63.100 0.022 0.000 0.837 191 P CB 0.120 31.843 31.700 0.038 0.000 0.786 192 I N -0.901 119.659 120.570 -0.016 0.000 2.300 192 I HA -0.352 3.818 4.170 -0.000 0.000 0.252 192 I C 1.442 177.497 176.117 -0.104 0.000 1.119 192 I CA 1.902 63.145 61.300 -0.096 0.000 1.384 192 I CB -0.118 37.741 38.000 -0.234 0.000 1.062 192 I HN 0.009 nan 8.210 nan 0.000 0.426 193 N N -0.307 118.353 118.700 -0.066 0.000 2.278 193 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 193 N C 1.922 177.441 175.510 0.016 0.000 1.023 193 N CA 0.529 53.549 53.050 -0.050 0.000 0.862 193 N CB -0.063 38.356 38.487 -0.112 0.000 1.003 193 N HN 0.139 nan 8.380 nan 0.000 0.431 194 R N 0.815 121.319 120.500 0.007 0.000 2.073 194 R HA 0.164 4.504 4.340 -0.000 0.000 0.229 194 R C 1.324 177.649 176.300 0.041 0.000 1.120 194 R CA 1.484 57.600 56.100 0.027 0.000 0.967 194 R CB 0.024 30.331 30.300 0.012 0.000 0.862 194 R HN 0.006 nan 8.270 nan 0.000 0.436 195 S N -0.369 115.352 115.700 0.036 0.000 2.517 195 S HA 0.207 4.676 4.470 -0.000 0.000 0.214 195 S C 0.781 175.415 174.600 0.057 0.000 0.991 195 S CA -0.046 58.179 58.200 0.042 0.000 0.906 195 S CB 0.414 63.637 63.200 0.039 0.000 0.789 195 S HN 0.167 nan 8.310 nan 0.000 0.513 196 K N 1.677 122.114 120.400 0.063 0.000 2.506 196 K HA 0.341 4.661 4.320 -0.000 0.000 0.237 196 K C 1.631 178.280 176.600 0.083 0.000 1.276 196 K CA 0.173 56.513 56.287 0.088 0.000 0.753 196 K CB -0.747 31.835 32.500 0.137 0.000 1.627 196 K HN -0.011 nan 8.250 nan 0.000 0.397 197 K N 1.484 121.917 120.400 0.054 0.000 2.059 197 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 197 K C 2.172 178.800 176.600 0.047 0.000 1.050 197 K CA 1.610 57.923 56.287 0.044 0.000 0.927 197 K CB -0.386 32.149 32.500 0.058 0.000 0.714 197 K HN -0.031 nan 8.250 nan 0.000 0.447 198 L N 1.558 122.899 121.223 0.196 0.000 1.989 198 L HA -0.238 4.101 4.340 -0.000 0.000 0.211 198 L C 2.248 179.217 176.870 0.165 0.000 1.071 198 L CA 1.799 56.798 54.840 0.264 0.000 0.749 198 L CB -0.450 41.770 42.059 0.268 0.000 0.890 198 L HN 0.175 nan 8.230 nan 0.000 0.431 199 Q N -0.173 119.689 119.800 0.103 0.000 2.135 199 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 199 Q C 2.204 178.251 176.000 0.078 0.000 0.981 199 Q CA 1.554 57.397 55.803 0.067 0.000 0.856 199 Q CB -1.128 27.638 28.738 0.046 0.000 0.902 199 Q HN 0.681 nan 8.270 nan 0.000 0.425 200 G N -0.082 108.770 108.800 0.086 0.000 2.442 200 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 200 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 200 G C 1.392 176.354 174.900 0.103 0.000 1.141 200 G CA 0.907 46.084 45.100 0.128 0.000 0.763 200 G HN 0.461 nan 8.290 nan 0.000 0.554 201 Y N 1.312 121.525 120.300 -0.144 0.000 2.133 201 Y HA 0.004 4.554 4.550 -0.000 0.000 0.287 201 Y C 2.837 178.714 175.900 -0.039 0.000 1.134 201 Y CA 2.063 60.034 58.100 -0.214 0.000 1.133 201 Y CB -0.071 38.086 38.460 -0.505 0.000 0.987 201 Y HN 0.105 nan 8.280 nan 0.000 0.502 202 K N 0.038 120.405 120.400 -0.056 0.000 2.147 202 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 202 K C 2.318 178.855 176.600 -0.106 0.000 1.049 202 K CA 1.387 57.593 56.287 -0.135 0.000 0.936 202 K CB -0.181 32.246 32.500 -0.121 0.000 0.722 202 K HN 0.301 nan 8.250 nan 0.000 0.446 203 R N 0.732 121.227 120.500 -0.007 0.000 2.062 203 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 203 R C 2.346 178.708 176.300 0.104 0.000 1.136 203 R CA 1.331 57.485 56.100 0.090 0.000 0.948 203 R CB -0.282 30.135 30.300 0.195 0.000 0.845 203 R HN 0.184 nan 8.270 nan 0.000 0.430 204 A N 1.233 124.043 122.820 -0.017 0.000 1.927 204 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 204 A C 2.196 179.634 177.584 -0.244 0.000 1.185 204 A CA 1.543 53.310 52.037 -0.449 0.000 0.639 204 A CB -0.731 17.846 19.000 -0.706 0.000 0.820 204 A HN 0.337 nan 8.150 nan 0.000 0.451 205 L N -1.188 119.898 121.223 -0.228 0.000 2.046 205 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 205 L C 2.652 179.486 176.870 -0.060 0.000 1.077 205 L CA 1.713 56.459 54.840 -0.156 0.000 0.747 205 L CB -0.623 41.319 42.059 -0.195 0.000 0.896 205 L HN 0.487 nan 8.230 nan 0.000 0.432 206 E N 0.110 120.290 120.200 -0.033 0.000 2.072 206 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 206 E C 1.848 178.461 176.600 0.021 0.000 0.985 206 E CA 0.944 57.346 56.400 0.004 0.000 0.801 206 E CB 0.041 29.744 29.700 0.006 0.000 0.750 206 E HN 0.486 nan 8.360 nan 0.000 0.452 207 E N -0.373 119.854 120.200 0.045 0.000 2.516 207 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 207 E C 1.163 177.784 176.600 0.035 0.000 1.069 207 E CA 0.305 56.748 56.400 0.071 0.000 0.876 207 E CB 0.267 30.071 29.700 0.174 0.000 0.843 207 E HN 0.152 nan 8.360 nan 0.000 0.530 208 A N 0.468 123.288 122.820 -0.000 0.000 2.390 208 A HA 0.112 4.432 4.320 -0.000 0.000 0.232 208 A C 0.389 177.974 177.584 0.001 0.000 1.233 208 A CA 0.020 52.051 52.037 -0.010 0.000 0.907 208 A CB 0.032 19.007 19.000 -0.043 0.000 0.967 208 A HN 0.274 nan 8.150 nan 0.000 0.512 209 N N -1.892 116.812 118.700 0.007 0.000 2.878 209 N HA -0.140 4.599 4.740 -0.000 0.000 0.247 209 N C -0.551 174.968 175.510 0.016 0.000 1.021 209 N CA 0.909 53.967 53.050 0.013 0.000 0.873 209 N CB -1.752 36.743 38.487 0.014 0.000 1.128 209 N HN 0.496 nan 8.380 nan 0.000 0.571 210 L N 1.573 122.803 121.223 0.012 0.000 2.305 210 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 210 L C -1.484 175.409 176.870 0.039 0.000 1.085 210 L CA -1.617 53.236 54.840 0.022 0.000 0.813 210 L CB 0.438 42.506 42.059 0.015 0.000 1.157 210 L HN -0.072 nan 8.230 nan 0.000 0.436 211 P HA -0.029 nan 4.420 nan 0.000 0.271 211 P C -0.826 176.538 177.300 0.108 0.000 1.218 211 P CA -0.278 62.864 63.100 0.070 0.000 0.780 211 P CB 0.664 32.387 31.700 0.038 0.000 0.901 212 F N 3.348 123.296 119.950 -0.003 0.000 2.438 212 F HA 0.247 4.774 4.527 -0.000 0.000 0.356 212 F C 0.370 176.184 175.800 0.025 0.000 1.099 212 F CA -0.461 57.552 58.000 0.021 0.000 1.185 212 F CB 0.164 39.180 39.000 0.026 0.000 1.115 212 F HN 0.200 nan 8.300 nan 0.000 0.526 213 N N 6.001 124.310 118.700 -0.652 0.000 2.621 213 N HA 0.076 4.815 4.740 -0.000 0.000 0.237 213 N C 0.912 175.949 175.510 -0.789 0.000 0.997 213 N CA -0.106 52.570 53.050 -0.623 0.000 0.918 213 N CB 0.536 38.622 38.487 -0.669 0.000 1.122 213 N HN 0.715 nan 8.380 nan 0.000 0.510 214 E N 2.261 122.063 120.200 -0.663 0.000 2.108 214 E HA -0.261 4.089 4.350 -0.000 0.000 0.203 214 E C 0.739 177.228 176.600 -0.184 0.000 1.022 214 E CA 1.672 57.862 56.400 -0.350 0.000 0.823 214 E CB 0.179 29.841 29.700 -0.063 0.000 0.744 214 E HN 0.719 nan 8.360 nan 0.000 0.456 215 Q N -1.046 118.644 119.800 -0.184 0.000 2.443 215 Q HA -0.080 4.260 4.340 -0.000 0.000 0.213 215 Q C 1.617 177.699 176.000 0.138 0.000 0.982 215 Q CA 0.537 56.315 55.803 -0.042 0.000 0.894 215 Q CB -0.172 28.510 28.738 -0.093 0.000 0.947 215 Q HN 0.370 nan 8.270 nan 0.000 0.480 216 F N -0.233 119.663 119.950 -0.089 0.000 2.765 216 F HA 0.105 4.632 4.527 -0.000 0.000 0.302 216 F C 0.170 175.930 175.800 -0.067 0.000 1.111 216 F CA -0.605 57.368 58.000 -0.046 0.000 1.359 216 F CB 1.061 40.059 39.000 -0.004 0.000 1.097 216 F HN -0.196 nan 8.300 nan 0.000 0.577 217 V N 1.479 121.444 119.914 0.084 0.000 2.293 217 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 217 V C 0.096 176.116 176.094 -0.123 0.000 1.021 217 V CA -0.712 61.578 62.300 -0.015 0.000 0.815 217 V CB 0.741 32.636 31.823 0.121 0.000 1.025 217 V HN 0.120 nan 8.190 nan 0.000 0.448 218 A N 3.774 126.460 122.820 -0.223 0.000 2.290 218 A HA 0.633 4.953 4.320 -0.000 0.000 0.310 218 A C 0.074 177.454 177.584 -0.341 0.000 1.202 218 A CA -0.505 51.365 52.037 -0.278 0.000 0.837 218 A CB 0.598 19.447 19.000 -0.251 0.000 1.139 218 A HN 0.831 nan 8.150 nan 0.000 0.509 219 E N 3.074 123.099 120.200 -0.293 0.000 1.993 219 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 219 E C 0.675 177.105 176.600 -0.284 0.000 1.008 219 E CA -0.285 55.936 56.400 -0.297 0.000 0.814 219 E CB 0.359 29.925 29.700 -0.223 0.000 1.098 219 E HN 0.786 nan 8.360 nan 0.000 0.407 220 G N 2.745 111.345 108.800 -0.333 0.000 2.494 220 G HA2 0.088 4.048 3.960 -0.000 0.000 0.270 220 G HA3 0.088 4.048 3.960 -0.000 0.000 0.270 220 G C 0.031 174.737 174.900 -0.322 0.000 1.423 220 G CA 0.001 44.928 45.100 -0.288 0.000 1.055 220 G HN 0.712 nan 8.290 nan 0.000 0.536 221 D N -4.071 116.160 120.400 -0.282 0.000 2.712 221 D HA 0.136 4.776 4.640 -0.000 0.000 0.300 221 D C -0.023 176.181 176.300 -0.159 0.000 1.521 221 D CA -0.751 53.084 54.000 -0.275 0.000 0.790 221 D CB -0.294 40.440 40.800 -0.109 0.000 1.155 221 D HN 0.354 nan 8.370 nan 0.000 0.456 222 Y N -1.193 119.060 120.300 -0.078 0.000 4.936 222 Y HA -0.261 4.289 4.550 -0.000 0.000 0.260 222 Y C 0.310 176.204 175.900 -0.011 0.000 0.928 222 Y CA 0.822 58.888 58.100 -0.056 0.000 1.869 222 Y CB -2.399 36.037 38.460 -0.040 0.000 1.344 222 Y HN 0.099 nan 8.280 nan 0.000 0.521 223 T N 1.047 115.664 114.554 0.106 0.000 2.761 223 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 223 T C 0.998 175.759 174.700 0.102 0.000 0.934 223 T CA 0.145 62.309 62.100 0.107 0.000 1.091 223 T CB 0.640 69.547 68.868 0.066 0.000 0.896 223 T HN 0.335 nan 8.240 nan 0.000 0.515 224 Y N 3.856 124.173 120.300 0.028 0.000 2.132 224 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 224 Y C 1.884 177.789 175.900 0.009 0.000 1.193 224 Y CA 1.964 60.074 58.100 0.017 0.000 1.157 224 Y CB -0.093 38.386 38.460 0.032 0.000 0.966 224 Y HN 0.689 nan 8.280 nan 0.000 0.511 225 D N -0.603 119.805 120.400 0.013 0.000 2.144 225 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 225 D C 2.380 178.604 176.300 -0.126 0.000 0.978 225 D CA 1.673 55.617 54.000 -0.092 0.000 0.833 225 D CB -0.403 40.420 40.800 0.037 0.000 0.961 225 D HN 0.536 nan 8.370 nan 0.000 0.470 226 S N 0.519 116.167 115.700 -0.085 0.000 2.469 226 S HA -0.067 4.402 4.470 -0.000 0.000 0.238 226 S C 2.063 176.575 174.600 -0.147 0.000 0.998 226 S CA 1.281 59.417 58.200 -0.106 0.000 0.957 226 S CB -0.440 62.696 63.200 -0.106 0.000 0.764 226 S HN 0.237 nan 8.310 nan 0.000 0.514 227 G N 1.817 110.507 108.800 -0.184 0.000 2.404 227 G HA2 0.015 3.975 3.960 -0.000 0.000 0.214 227 G HA3 0.015 3.975 3.960 -0.000 0.000 0.214 227 G C 1.287 176.060 174.900 -0.212 0.000 1.189 227 G CA 0.784 45.758 45.100 -0.209 0.000 0.789 227 G HN 0.478 nan 8.290 nan 0.000 0.533 228 L N 0.747 121.804 121.223 -0.276 0.000 2.043 228 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 228 L C 2.785 179.588 176.870 -0.112 0.000 1.075 228 L CA 1.784 56.506 54.840 -0.197 0.000 0.752 228 L CB -0.496 41.441 42.059 -0.203 0.000 0.891 228 L HN 0.303 nan 8.230 nan 0.000 0.432 229 E N -0.895 119.244 120.200 -0.101 0.000 2.106 229 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 229 E C 2.316 178.890 176.600 -0.044 0.000 0.984 229 E CA 0.939 57.305 56.400 -0.057 0.000 0.806 229 E CB -0.249 29.419 29.700 -0.053 0.000 0.750 229 E HN 0.531 nan 8.360 nan 0.000 0.458 230 A N 1.293 124.061 122.820 -0.087 0.000 1.908 230 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 230 A C 2.182 179.744 177.584 -0.036 0.000 1.181 230 A CA 1.195 53.177 52.037 -0.091 0.000 0.627 230 A CB -0.660 18.252 19.000 -0.147 0.000 0.818 230 A HN 0.258 nan 8.150 nan 0.000 0.445 231 L N -0.339 120.852 121.223 -0.053 0.000 1.955 231 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 231 L C 2.648 179.520 176.870 0.004 0.000 1.072 231 L CA 2.574 57.394 54.840 -0.033 0.000 0.755 231 L CB -0.682 41.348 42.059 -0.048 0.000 0.888 231 L HN 0.522 nan 8.230 nan 0.000 0.432 232 Q N -1.111 118.690 119.800 0.002 0.000 2.118 232 Q HA -0.341 3.999 4.340 -0.000 0.000 0.211 232 Q C 2.286 178.309 176.000 0.038 0.000 0.998 232 Q CA 2.206 58.017 55.803 0.013 0.000 0.872 232 Q CB -0.640 28.103 28.738 0.007 0.000 0.925 232 Q HN 0.658 nan 8.270 nan 0.000 0.414 233 H N 0.701 119.753 119.070 -0.031 0.000 2.321 233 H HA -0.087 4.468 4.556 -0.000 0.000 0.300 233 H C 1.996 177.325 175.328 0.001 0.000 1.087 233 H CA 1.566 57.602 56.048 -0.019 0.000 1.319 233 H CB -0.098 29.647 29.762 -0.029 0.000 1.379 233 H HN 0.214 nan 8.280 nan 0.000 0.501 234 L N 0.127 121.472 121.223 0.203 0.000 2.046 234 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 234 L C 2.257 179.170 176.870 0.071 0.000 1.077 234 L CA 0.817 55.751 54.840 0.157 0.000 0.747 234 L CB -0.300 41.802 42.059 0.072 0.000 0.896 234 L HN 0.218 nan 8.230 nan 0.000 0.432 235 M N -0.826 118.791 119.600 0.028 0.000 2.696 235 M HA -0.000 4.480 4.480 -0.000 0.000 0.220 235 M C 1.769 178.064 176.300 -0.008 0.000 1.133 235 M CA 0.619 55.925 55.300 0.010 0.000 1.016 235 M CB -0.823 31.778 32.600 0.001 0.000 1.740 235 M HN 0.202 nan 8.290 nan 0.000 0.502 236 S N -0.573 115.106 115.700 -0.036 0.000 2.520 236 S HA 0.265 4.734 4.470 -0.000 0.000 0.219 236 S C 0.613 175.161 174.600 -0.088 0.000 1.028 236 S CA -0.389 57.762 58.200 -0.082 0.000 0.921 236 S CB 0.391 63.499 63.200 -0.153 0.000 0.844 236 S HN 0.371 nan 8.310 nan 0.000 0.495 237 L N 2.241 123.431 121.223 -0.054 0.000 2.464 237 L HA 0.296 4.636 4.340 -0.000 0.000 0.264 237 L C 1.265 178.134 176.870 -0.002 0.000 1.199 237 L CA -0.499 54.324 54.840 -0.028 0.000 0.818 237 L CB 0.340 42.431 42.059 0.054 0.000 1.102 237 L HN 0.122 nan 8.230 nan 0.000 0.473 238 D N 0.319 120.711 120.400 -0.014 0.000 2.144 238 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 238 D C 0.729 177.041 176.300 0.021 0.000 0.978 238 D CA 1.523 55.520 54.000 -0.005 0.000 0.833 238 D CB 0.184 40.973 40.800 -0.019 0.000 0.961 238 D HN 0.323 nan 8.370 nan 0.000 0.470 239 K N 1.390 121.810 120.400 0.034 0.000 2.419 239 K HA 0.172 4.492 4.320 -0.000 0.000 0.244 239 K C -0.375 176.367 176.600 0.237 0.000 1.045 239 K CA -0.399 55.941 56.287 0.087 0.000 1.004 239 K CB 0.619 33.129 32.500 0.017 0.000 1.376 239 K HN -0.217 nan 8.250 nan 0.000 0.460 240 K N 3.134 123.650 120.400 0.194 0.000 2.180 240 K HA 0.227 4.547 4.320 -0.000 0.000 0.251 240 K C -2.349 174.346 176.600 0.158 0.000 1.014 240 K CA -1.692 54.709 56.287 0.190 0.000 0.913 240 K CB 0.497 33.044 32.500 0.079 0.000 1.008 240 K HN 0.345 nan 8.250 nan 0.000 0.490 241 P HA 0.120 nan 4.420 nan 0.000 0.278 241 P C -0.013 177.206 177.300 -0.134 0.000 1.266 241 P CA -0.391 62.482 63.100 -0.379 0.000 0.807 241 P CB 0.924 32.239 31.700 -0.642 0.000 1.094 242 T N -3.179 111.318 114.554 -0.095 0.000 2.971 242 T HA 0.578 4.928 4.350 -0.000 0.000 0.252 242 T C 0.418 175.088 174.700 -0.049 0.000 1.022 242 T CA -0.089 62.037 62.100 0.044 0.000 0.980 242 T CB 0.133 69.148 68.868 0.245 0.000 1.044 242 T HN 0.491 nan 8.240 nan 0.000 0.501 243 A N 0.851 123.508 122.820 -0.271 0.000 2.549 243 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 243 A C -1.536 175.886 177.584 -0.270 0.000 1.061 243 A CA -0.951 50.847 52.037 -0.397 0.000 0.690 243 A CB 1.296 19.729 19.000 -0.945 0.000 1.287 243 A HN 0.378 nan 8.150 nan 0.000 0.402 244 I N 1.541 122.004 120.570 -0.180 0.000 2.582 244 I HA 0.417 4.586 4.170 -0.000 0.000 0.292 244 I C -1.317 174.774 176.117 -0.044 0.000 1.066 244 I CA -0.837 60.392 61.300 -0.118 0.000 1.053 244 I CB 2.035 39.971 38.000 -0.106 0.000 1.241 244 I HN 0.545 nan 8.210 nan 0.000 0.421 245 L N 5.398 126.640 121.223 0.032 0.000 2.313 245 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 245 L C -0.196 176.794 176.870 0.201 0.000 1.013 245 L CA 0.149 55.063 54.840 0.124 0.000 0.816 245 L CB 1.633 43.782 42.059 0.149 0.000 1.236 245 L HN 0.608 nan 8.230 nan 0.000 0.419 246 S N 3.389 119.175 115.700 0.144 0.000 2.525 246 S HA 0.678 5.148 4.470 -0.000 0.000 0.290 246 S C 1.031 175.737 174.600 0.176 0.000 1.152 246 S CA -0.058 58.188 58.200 0.077 0.000 1.072 246 S CB 1.503 64.716 63.200 0.023 0.000 1.027 246 S HN 0.897 nan 8.310 nan 0.000 0.500 247 A N 3.620 126.463 122.820 0.038 0.000 2.235 247 A HA 0.326 4.646 4.320 -0.000 0.000 0.208 247 A C 0.758 178.325 177.584 -0.028 0.000 1.172 247 A CA 0.441 52.480 52.037 0.003 0.000 0.786 247 A CB -0.269 18.627 19.000 -0.174 0.000 0.804 247 A HN 0.713 nan 8.150 nan 0.000 0.479 248 T N -1.164 113.427 114.554 0.062 0.000 2.982 248 T HA 0.266 4.616 4.350 -0.000 0.000 0.321 248 T C -0.427 174.335 174.700 0.103 0.000 1.229 248 T CA -0.619 61.538 62.100 0.094 0.000 1.044 248 T CB 1.628 70.558 68.868 0.104 0.000 1.184 248 T HN 0.099 nan 8.240 nan 0.000 0.477 249 D N 1.340 121.809 120.400 0.114 0.000 2.104 249 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 249 D C 1.874 178.222 176.300 0.079 0.000 0.994 249 D CA 1.391 55.444 54.000 0.089 0.000 0.830 249 D CB 0.227 41.078 40.800 0.086 0.000 0.959 249 D HN 0.651 nan 8.370 nan 0.000 0.452 250 E N -0.010 120.247 120.200 0.096 0.000 2.114 250 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 250 E C 2.211 178.887 176.600 0.126 0.000 1.008 250 E CA 1.007 57.487 56.400 0.133 0.000 0.810 250 E CB -0.159 29.624 29.700 0.140 0.000 0.739 250 E HN 0.363 nan 8.360 nan 0.000 0.456 251 M N -0.107 119.529 119.600 0.060 0.000 2.175 251 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 251 M C 2.524 178.793 176.300 -0.051 0.000 1.063 251 M CA 1.098 56.385 55.300 -0.021 0.000 1.119 251 M CB -0.250 32.310 32.600 -0.066 0.000 1.377 251 M HN 0.095 nan 8.290 nan 0.000 0.415 252 A N 0.661 123.473 122.820 -0.013 0.000 1.908 252 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 252 A C 1.995 179.540 177.584 -0.065 0.000 1.181 252 A CA 1.517 53.537 52.037 -0.028 0.000 0.627 252 A CB -0.742 18.263 19.000 0.009 0.000 0.818 252 A HN 0.356 nan 8.150 nan 0.000 0.445 253 L N -0.104 121.097 121.223 -0.038 0.000 2.131 253 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 253 L C 2.702 179.456 176.870 -0.193 0.000 1.092 253 L CA 1.718 56.484 54.840 -0.123 0.000 0.759 253 L CB -1.046 41.022 42.059 0.014 0.000 0.903 253 L HN 0.411 nan 8.230 nan 0.000 0.435 254 G N -0.368 108.291 108.800 -0.235 0.000 2.418 254 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 254 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 254 G C 1.559 176.289 174.900 -0.283 0.000 1.158 254 G CA 0.708 45.460 45.100 -0.581 0.000 0.771 254 G HN 0.257 nan 8.290 nan 0.000 0.545 255 I N 1.432 121.892 120.570 -0.182 0.000 2.113 255 I HA -0.134 4.036 4.170 -0.000 0.000 0.238 255 I C 2.849 178.919 176.117 -0.077 0.000 1.070 255 I CA 0.990 62.221 61.300 -0.115 0.000 1.332 255 I CB -1.028 36.918 38.000 -0.090 0.000 1.044 255 I HN 0.096 nan 8.210 nan 0.000 0.402 256 I N 0.899 121.416 120.570 -0.088 0.000 2.091 256 I HA -0.333 3.837 4.170 -0.000 0.000 0.239 256 I C 2.657 178.810 176.117 0.060 0.000 1.061 256 I CA 2.063 63.339 61.300 -0.040 0.000 1.317 256 I CB -1.787 36.160 38.000 -0.088 0.000 1.031 256 I HN 0.369 nan 8.210 nan 0.000 0.401 257 H N 0.547 119.633 119.070 0.026 0.000 2.387 257 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 257 H C 2.333 177.661 175.328 0.001 0.000 1.090 257 H CA 0.974 57.046 56.048 0.040 0.000 1.332 257 H CB 0.085 29.918 29.762 0.119 0.000 1.386 257 H HN 0.402 nan 8.280 nan 0.000 0.516 258 A N 1.293 124.158 122.820 0.074 0.000 1.858 258 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 258 A C 2.564 180.161 177.584 0.021 0.000 1.190 258 A CA 1.543 53.589 52.037 0.014 0.000 0.617 258 A CB -0.982 17.988 19.000 -0.049 0.000 0.827 258 A HN 0.464 nan 8.150 nan 0.000 0.443 259 A N -1.254 121.576 122.820 0.016 0.000 1.969 259 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 259 A C 2.110 179.713 177.584 0.032 0.000 1.169 259 A CA 1.722 53.768 52.037 0.015 0.000 0.635 259 A CB -0.522 18.481 19.000 0.005 0.000 0.810 259 A HN 0.628 nan 8.150 nan 0.000 0.445 260 Q N -0.427 119.408 119.800 0.058 0.000 2.181 260 Q HA -0.200 4.139 4.340 -0.000 0.000 0.205 260 Q C 1.154 177.179 176.000 0.041 0.000 0.980 260 Q CA 1.749 57.589 55.803 0.063 0.000 0.862 260 Q CB -0.052 28.752 28.738 0.110 0.000 0.905 260 Q HN 0.625 nan 8.270 nan 0.000 0.429 261 D N -0.212 120.212 120.400 0.040 0.000 2.149 261 D HA -0.116 4.523 4.640 -0.000 0.000 0.201 261 D C 1.203 177.512 176.300 0.016 0.000 0.972 261 D CA 0.875 54.889 54.000 0.023 0.000 0.835 261 D CB -0.058 40.756 40.800 0.024 0.000 0.966 261 D HN 0.311 nan 8.370 nan 0.000 0.476 262 Q N -0.382 119.427 119.800 0.015 0.000 2.515 262 Q HA 0.120 4.459 4.340 -0.000 0.000 0.212 262 Q C 1.067 177.073 176.000 0.010 0.000 0.970 262 Q CA 0.601 56.409 55.803 0.009 0.000 0.941 262 Q CB 0.345 29.086 28.738 0.006 0.000 0.998 262 Q HN 0.373 nan 8.270 nan 0.000 0.518 263 G N 0.320 109.128 108.800 0.013 0.000 2.241 263 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 263 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 263 G C 0.248 175.157 174.900 0.015 0.000 0.998 263 G CA -0.146 44.962 45.100 0.013 0.000 0.621 263 G HN 0.262 nan 8.290 nan 0.000 0.519 264 L N 1.247 122.479 121.223 0.015 0.000 2.483 264 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 264 L C 0.483 177.366 176.870 0.021 0.000 1.248 264 L CA 0.526 55.376 54.840 0.016 0.000 0.825 264 L CB 0.642 42.709 42.059 0.014 0.000 1.096 264 L HN 0.179 nan 8.230 nan 0.000 0.512 265 S N 2.058 117.771 115.700 0.021 0.000 2.622 265 S HA 0.428 4.898 4.470 -0.000 0.000 0.283 265 S C -0.395 174.221 174.600 0.025 0.000 1.197 265 S CA -0.591 57.624 58.200 0.024 0.000 1.146 265 S CB 0.634 63.846 63.200 0.020 0.000 1.007 265 S HN 0.225 nan 8.310 nan 0.000 0.478 266 I N 5.318 125.905 120.570 0.029 0.000 2.529 266 I HA 0.235 4.404 4.170 -0.000 0.000 0.284 266 I C -0.947 175.188 176.117 0.029 0.000 1.082 266 I CA -1.806 59.511 61.300 0.028 0.000 1.406 266 I CB 0.489 38.506 38.000 0.028 0.000 1.405 266 I HN 0.354 nan 8.210 nan 0.000 0.548 267 P HA -0.001 nan 4.420 nan 0.000 0.251 267 P C 1.078 178.398 177.300 0.035 0.000 1.223 267 P CA 0.378 63.497 63.100 0.031 0.000 0.796 267 P CB 0.392 32.111 31.700 0.033 0.000 1.068 268 E N 0.974 121.190 120.200 0.028 0.000 2.049 268 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 268 E C 0.872 177.489 176.600 0.028 0.000 1.007 268 E CA 1.588 58.003 56.400 0.025 0.000 0.809 268 E CB -0.041 29.671 29.700 0.019 0.000 0.749 268 E HN 0.145 nan 8.360 nan 0.000 0.450 269 D N -0.832 119.584 120.400 0.027 0.000 2.354 269 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 269 D C -0.357 175.962 176.300 0.032 0.000 1.015 269 D CA 0.269 54.285 54.000 0.027 0.000 0.867 269 D CB 0.665 41.477 40.800 0.020 0.000 0.933 269 D HN 0.026 nan 8.370 nan 0.000 0.520 270 L N 0.919 122.162 121.223 0.034 0.000 2.588 270 L HA 0.235 4.575 4.340 -0.000 0.000 0.263 270 L C -1.719 175.166 176.870 0.025 0.000 0.935 270 L CA -0.604 54.250 54.840 0.025 0.000 0.891 270 L CB 2.306 44.364 42.059 -0.002 0.000 1.318 270 L HN -0.345 nan 8.230 nan 0.000 0.409 271 D N 4.070 124.484 120.400 0.024 0.000 2.277 271 D HA 0.564 5.203 4.640 -0.000 0.000 0.249 271 D C -0.467 175.801 176.300 -0.052 0.000 1.134 271 D CA 0.257 54.263 54.000 0.010 0.000 0.863 271 D CB 1.343 42.176 40.800 0.056 0.000 1.143 271 D HN 0.173 nan 8.370 nan 0.000 0.458 272 I N 2.831 123.387 120.570 -0.023 0.000 2.474 272 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 272 I C -0.251 175.861 176.117 -0.009 0.000 1.005 272 I CA -0.575 60.709 61.300 -0.027 0.000 1.113 272 I CB 1.655 39.641 38.000 -0.022 0.000 1.289 272 I HN 0.228 nan 8.210 nan 0.000 0.436 273 I N 4.580 125.151 120.570 0.002 0.000 2.512 273 I HA 0.558 4.727 4.170 -0.000 0.000 0.287 273 I C 0.314 176.467 176.117 0.060 0.000 1.069 273 I CA -0.472 60.842 61.300 0.025 0.000 1.056 273 I CB 1.940 39.955 38.000 0.026 0.000 1.229 273 I HN 0.660 nan 8.210 nan 0.000 0.429 274 G N 4.254 113.090 108.800 0.061 0.000 2.557 274 G HA2 0.678 4.638 3.960 -0.000 0.000 0.302 274 G HA3 0.678 4.638 3.960 -0.000 0.000 0.302 274 G C -1.682 173.316 174.900 0.162 0.000 1.311 274 G CA -0.265 44.898 45.100 0.105 0.000 1.030 274 G HN 0.359 nan 8.290 nan 0.000 0.509 275 F N -0.526 119.447 119.950 0.039 0.000 2.561 275 F HA 0.505 5.032 4.527 -0.000 0.000 0.313 275 F C 0.022 175.840 175.800 0.030 0.000 1.126 275 F CA -0.675 57.352 58.000 0.046 0.000 0.918 275 F CB 2.264 41.297 39.000 0.055 0.000 1.199 275 F HN 0.561 nan 8.300 nan 0.000 0.444 276 D N 1.679 122.182 120.400 0.172 0.000 1.598 276 D HA -0.176 4.464 4.640 -0.000 0.000 0.248 276 D C -0.128 176.242 176.300 0.116 0.000 0.798 276 D CA 1.156 55.283 54.000 0.211 0.000 1.124 276 D CB -0.854 40.072 40.800 0.210 0.000 1.461 276 D HN 0.615 nan 8.370 nan 0.000 0.769 277 N N 0.762 119.497 118.700 0.058 0.000 2.708 277 N HA -0.181 4.559 4.740 -0.000 0.000 0.255 277 N C -0.399 175.152 175.510 0.069 0.000 1.046 277 N CA 1.653 54.728 53.050 0.041 0.000 0.715 277 N CB -1.096 37.399 38.487 0.014 0.000 0.895 277 N HN 0.606 nan 8.380 nan 0.000 0.545 278 T N -2.524 112.081 114.554 0.085 0.000 2.810 278 T HA 0.379 4.729 4.350 -0.000 0.000 0.277 278 T C 1.470 176.203 174.700 0.055 0.000 0.973 278 T CA -0.593 61.559 62.100 0.087 0.000 0.949 278 T CB 1.009 69.941 68.868 0.107 0.000 1.075 278 T HN 0.219 nan 8.240 nan 0.000 0.537 279 R N -0.482 120.046 120.500 0.047 0.000 2.159 279 R HA -0.051 4.288 4.340 -0.000 0.000 0.237 279 R C 2.081 178.399 176.300 0.031 0.000 1.131 279 R CA 0.775 56.894 56.100 0.031 0.000 0.982 279 R CB -1.028 29.287 30.300 0.025 0.000 0.868 279 R HN 0.509 nan 8.270 nan 0.000 0.453 280 L N 0.536 121.783 121.223 0.039 0.000 2.046 280 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 280 L C 2.339 179.229 176.870 0.033 0.000 1.077 280 L CA 1.585 56.446 54.840 0.036 0.000 0.747 280 L CB -0.834 41.250 42.059 0.042 0.000 0.896 280 L HN 0.045 nan 8.230 nan 0.000 0.432 281 S N -0.328 115.394 115.700 0.036 0.000 2.399 281 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 281 S C 1.867 176.481 174.600 0.024 0.000 1.063 281 S CA 1.653 59.870 58.200 0.028 0.000 1.070 281 S CB -0.498 62.719 63.200 0.028 0.000 0.904 281 S HN 0.208 nan 8.310 nan 0.000 0.456 282 L N 0.578 121.815 121.223 0.023 0.000 2.095 282 L HA 0.222 4.562 4.340 -0.000 0.000 0.204 282 L C 1.692 178.577 176.870 0.025 0.000 1.080 282 L CA 1.343 56.196 54.840 0.020 0.000 0.759 282 L CB -0.786 41.282 42.059 0.016 0.000 0.914 282 L HN 0.297 nan 8.230 nan 0.000 0.439 283 M N -0.114 119.503 119.600 0.027 0.000 3.201 283 M HA 0.089 4.569 4.480 -0.000 0.000 0.194 283 M C -0.917 175.413 176.300 0.050 0.000 1.313 283 M CA 0.139 55.459 55.300 0.033 0.000 1.332 283 M CB -0.466 32.150 32.600 0.027 0.000 1.542 283 M HN -0.156 nan 8.290 nan 0.000 0.428 284 V N -0.881 119.064 119.914 0.051 0.000 2.925 284 V HA 0.578 4.697 4.120 -0.000 0.000 0.311 284 V C -0.642 175.496 176.094 0.074 0.000 1.104 284 V CA -0.999 61.345 62.300 0.074 0.000 0.954 284 V CB 2.589 34.432 31.823 0.034 0.000 1.022 284 V HN 0.223 nan 8.190 nan 0.000 0.427 285 R N 4.189 124.756 120.500 0.112 0.000 2.388 285 R HA 0.633 4.973 4.340 -0.000 0.000 0.314 285 R C -2.692 173.668 176.300 0.099 0.000 0.959 285 R CA -1.898 54.254 56.100 0.086 0.000 0.851 285 R CB 1.716 32.062 30.300 0.076 0.000 1.168 285 R HN 0.569 nan 8.270 nan 0.000 0.472 286 P HA 0.090 nan 4.420 nan 0.000 0.274 286 P C -0.853 176.468 177.300 0.037 0.000 1.246 286 P CA -0.440 62.687 63.100 0.044 0.000 0.795 286 P CB 0.685 32.407 31.700 0.036 0.000 1.006 287 Q N 0.682 120.500 119.800 0.029 0.000 2.247 287 Q HA 0.057 4.396 4.340 -0.000 0.000 0.288 287 Q C -0.040 175.971 176.000 0.019 0.000 1.079 287 Q CA -0.041 55.776 55.803 0.023 0.000 0.932 287 Q CB 0.005 28.755 28.738 0.019 0.000 1.133 287 Q HN 0.366 nan 8.270 nan 0.000 0.377 288 L N 2.773 124.005 121.223 0.016 0.000 2.369 288 L HA 0.065 4.405 4.340 -0.000 0.000 0.279 288 L C -0.314 176.563 176.870 0.011 0.000 1.108 288 L CA 0.454 55.301 54.840 0.012 0.000 0.852 288 L CB 0.720 42.785 42.059 0.011 0.000 1.169 288 L HN 0.437 nan 8.230 nan 0.000 0.452 289 S N 3.388 119.094 115.700 0.010 0.000 2.548 289 S HA 0.583 5.053 4.470 -0.000 0.000 0.277 289 S C 0.049 174.650 174.600 0.003 0.000 1.315 289 S CA -0.409 57.795 58.200 0.007 0.000 1.050 289 S CB 0.708 63.914 63.200 0.010 0.000 0.918 289 S HN 0.817 nan 8.310 nan 0.000 0.497 290 T N 1.434 115.981 114.554 -0.012 0.000 2.816 290 T HA 0.359 4.708 4.350 -0.000 0.000 0.299 290 T C -0.793 173.850 174.700 -0.096 0.000 1.230 290 T CA -0.586 61.492 62.100 -0.036 0.000 1.007 290 T CB 1.169 70.025 68.868 -0.020 0.000 1.289 290 T HN 0.292 nan 8.240 nan 0.000 0.508 291 V N 2.346 122.124 119.914 -0.227 0.000 2.432 291 V HA 0.295 4.415 4.120 -0.000 0.000 0.271 291 V C 0.132 176.013 176.094 -0.355 0.000 1.046 291 V CA -0.471 61.599 62.300 -0.382 0.000 0.945 291 V CB 1.094 32.375 31.823 -0.904 0.000 0.992 291 V HN 0.663 nan 8.190 nan 0.000 0.471 292 V N 5.708 125.523 119.914 -0.165 0.000 2.530 292 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 292 V C 0.145 176.221 176.094 -0.030 0.000 1.048 292 V CA -0.162 62.096 62.300 -0.070 0.000 0.997 292 V CB 1.235 33.047 31.823 -0.017 0.000 0.987 292 V HN 0.953 nan 8.190 nan 0.000 0.477 293 Q N 7.006 126.831 119.800 0.042 0.000 2.309 293 Q HA 0.362 4.701 4.340 -0.000 0.000 0.270 293 Q C -2.442 173.648 176.000 0.149 0.000 1.023 293 Q CA -1.922 53.964 55.803 0.138 0.000 0.758 293 Q CB 2.661 31.564 28.738 0.276 0.000 1.247 293 Q HN 0.540 nan 8.270 nan 0.000 0.455 294 P HA -0.015 nan 4.420 nan 0.000 0.237 294 P C 0.357 177.733 177.300 0.127 0.000 1.701 294 P CA 0.106 63.272 63.100 0.111 0.000 0.955 294 P CB 0.039 31.793 31.700 0.090 0.000 1.937 295 T N -0.299 114.338 114.554 0.140 0.000 2.564 295 T HA -0.310 4.040 4.350 -0.000 0.000 0.264 295 T C 1.375 176.085 174.700 0.017 0.000 1.100 295 T CA 1.862 63.994 62.100 0.053 0.000 1.171 295 T CB -1.478 67.361 68.868 -0.048 0.000 0.863 295 T HN 0.232 nan 8.240 nan 0.000 0.430 296 Y N 2.329 122.590 120.300 -0.064 0.000 2.069 296 Y HA -0.287 4.263 4.550 -0.000 0.000 0.278 296 Y C 2.144 178.026 175.900 -0.031 0.000 1.175 296 Y CA 2.142 60.209 58.100 -0.055 0.000 1.134 296 Y CB -0.639 37.801 38.460 -0.033 0.000 0.965 296 Y HN 0.266 nan 8.280 nan 0.000 0.498 297 D N -0.022 120.521 120.400 0.238 0.000 2.158 297 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 297 D C 2.145 178.460 176.300 0.025 0.000 0.995 297 D CA 1.673 55.758 54.000 0.141 0.000 0.846 297 D CB -0.205 40.671 40.800 0.126 0.000 0.941 297 D HN 0.343 nan 8.370 nan 0.000 0.456 298 I N 0.612 121.191 120.570 0.014 0.000 2.179 298 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 298 I C 2.550 178.628 176.117 -0.064 0.000 1.088 298 I CA 1.475 62.772 61.300 -0.004 0.000 1.357 298 I CB -1.488 36.529 38.000 0.029 0.000 1.051 298 I HN 0.070 nan 8.210 nan 0.000 0.409 299 G N 0.295 109.013 108.800 -0.137 0.000 2.432 299 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 299 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 299 G C 1.815 176.590 174.900 -0.208 0.000 1.135 299 G CA 0.897 45.881 45.100 -0.193 0.000 0.767 299 G HN 0.501 nan 8.290 nan 0.000 0.550 300 A N 0.058 122.743 122.820 -0.225 0.000 1.903 300 A HA 0.252 4.572 4.320 -0.000 0.000 0.213 300 A C 2.480 180.022 177.584 -0.070 0.000 1.185 300 A CA 1.361 53.303 52.037 -0.158 0.000 0.628 300 A CB -0.342 18.585 19.000 -0.122 0.000 0.830 300 A HN 0.205 nan 8.150 nan 0.000 0.446 301 V N 0.137 120.025 119.914 -0.045 0.000 2.626 301 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 301 V C 2.911 178.970 176.094 -0.059 0.000 1.067 301 V CA 1.584 63.865 62.300 -0.031 0.000 1.081 301 V CB -1.145 30.673 31.823 -0.008 0.000 0.686 301 V HN 0.572 nan 8.190 nan 0.000 0.468 302 A N 0.056 122.834 122.820 -0.070 0.000 1.873 302 A HA -0.225 4.094 4.320 -0.000 0.000 0.215 302 A C 2.156 179.669 177.584 -0.117 0.000 1.186 302 A CA 2.236 54.224 52.037 -0.082 0.000 0.616 302 A CB -0.486 18.472 19.000 -0.070 0.000 0.823 302 A HN 0.462 nan 8.150 nan 0.000 0.442 303 M N -0.598 118.927 119.600 -0.125 0.000 2.229 303 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 303 M C 1.903 178.088 176.300 -0.192 0.000 1.063 303 M CA 1.802 57.008 55.300 -0.157 0.000 1.114 303 M CB -0.368 32.155 32.600 -0.128 0.000 1.387 303 M HN 0.320 nan 8.290 nan 0.000 0.420 304 R N 0.196 120.607 120.500 -0.148 0.000 2.115 304 R HA -0.046 4.293 4.340 -0.000 0.000 0.230 304 R C 1.851 178.021 176.300 -0.217 0.000 1.111 304 R CA 1.412 57.396 56.100 -0.193 0.000 0.976 304 R CB -1.252 29.005 30.300 -0.072 0.000 0.870 304 R HN 0.475 nan 8.270 nan 0.000 0.445 305 L N 0.059 121.184 121.223 -0.163 0.000 2.093 305 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 305 L C 1.875 178.625 176.870 -0.199 0.000 1.085 305 L CA 1.521 56.265 54.840 -0.160 0.000 0.755 305 L CB -0.822 41.158 42.059 -0.131 0.000 0.904 305 L HN 0.339 nan 8.230 nan 0.000 0.435 306 L N -0.513 120.580 121.223 -0.216 0.000 2.083 306 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 306 L C 2.599 179.304 176.870 -0.276 0.000 1.083 306 L CA 2.392 57.090 54.840 -0.237 0.000 0.752 306 L CB -1.103 40.809 42.059 -0.246 0.000 0.899 306 L HN 0.625 nan 8.230 nan 0.000 0.433 307 T N -3.246 111.101 114.554 -0.344 0.000 2.746 307 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 307 T C 1.942 176.502 174.700 -0.233 0.000 1.039 307 T CA 1.506 63.386 62.100 -0.367 0.000 1.142 307 T CB -0.455 68.039 68.868 -0.623 0.000 0.866 307 T HN 0.367 nan 8.240 nan 0.000 0.444 308 K N 0.501 120.767 120.400 -0.223 0.000 2.009 308 K HA -0.024 4.295 4.320 -0.000 0.000 0.210 308 K C 2.242 178.775 176.600 -0.112 0.000 1.049 308 K CA 1.345 57.547 56.287 -0.141 0.000 0.929 308 K CB -0.493 31.931 32.500 -0.126 0.000 0.714 308 K HN 0.196 nan 8.250 nan 0.000 0.440 309 L N 0.931 122.070 121.223 -0.141 0.000 2.127 309 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 309 L C 2.271 179.090 176.870 -0.085 0.000 1.089 309 L CA 1.644 56.411 54.840 -0.123 0.000 0.757 309 L CB -0.527 41.432 42.059 -0.166 0.000 0.899 309 L HN 0.258 nan 8.230 nan 0.000 0.434 310 M N -1.536 118.008 119.600 -0.094 0.000 2.319 310 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 310 M C 1.159 177.460 176.300 0.002 0.000 1.068 310 M CA 1.017 56.291 55.300 -0.043 0.000 1.118 310 M CB -0.364 32.207 32.600 -0.048 0.000 1.395 310 M HN 0.212 nan 8.290 nan 0.000 0.435 311 N N 0.911 119.606 118.700 -0.008 0.000 2.346 311 N HA 0.013 4.752 4.740 -0.000 0.000 0.225 311 N C -0.389 175.122 175.510 0.003 0.000 1.144 311 N CA 0.167 53.225 53.050 0.014 0.000 0.837 311 N CB -0.024 38.473 38.487 0.017 0.000 1.069 311 N HN -0.137 nan 8.380 nan 0.000 0.487 312 K N 0.536 120.933 120.400 -0.005 0.000 3.100 312 K HA -0.257 4.062 4.320 -0.000 0.000 0.261 312 K C -0.780 175.821 176.600 0.001 0.000 0.920 312 K CA 0.988 57.275 56.287 -0.001 0.000 0.683 312 K CB -1.405 31.100 32.500 0.008 0.000 1.349 312 K HN 0.735 nan 8.250 nan 0.000 0.473 313 E N -0.338 119.858 120.200 -0.008 0.000 2.227 313 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 313 E C -2.101 174.500 176.600 0.002 0.000 0.990 313 E CA -2.220 54.180 56.400 -0.001 0.000 0.856 313 E CB 1.077 30.774 29.700 -0.004 0.000 1.159 313 E HN -0.054 nan 8.360 nan 0.000 0.401 314 P HA 0.035 nan 4.420 nan 0.000 0.269 314 P C -0.551 176.765 177.300 0.026 0.000 1.215 314 P CA -0.278 62.839 63.100 0.028 0.000 0.780 314 P CB 0.894 32.609 31.700 0.025 0.000 0.898 315 V N -1.996 117.953 119.914 0.058 0.000 2.851 315 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 315 V C -0.544 175.609 176.094 0.098 0.000 1.129 315 V CA -1.187 61.146 62.300 0.055 0.000 0.932 315 V CB 1.695 33.522 31.823 0.007 0.000 1.024 315 V HN 0.456 nan 8.190 nan 0.000 0.426 316 E N 3.475 123.714 120.200 0.064 0.000 2.129 316 E HA 0.456 4.806 4.350 -0.000 0.000 0.283 316 E C -0.426 176.223 176.600 0.081 0.000 1.080 316 E CA 0.512 56.947 56.400 0.058 0.000 0.867 316 E CB 0.226 29.945 29.700 0.033 0.000 1.056 316 E HN 0.764 nan 8.360 nan 0.000 0.404 317 E N 3.224 123.481 120.200 0.095 0.000 7.516 317 E HA -0.212 4.137 4.350 -0.000 0.000 0.417 317 E C -0.392 176.342 176.600 0.222 0.000 0.487 317 E CA 0.468 56.930 56.400 0.104 0.000 0.890 317 E CB -0.902 28.832 29.700 0.056 0.000 0.951 317 E HN 0.709 nan 8.360 nan 0.000 0.265 318 H N 0.641 119.707 119.070 -0.006 0.000 2.544 318 H HA 0.250 4.806 4.556 -0.000 0.000 0.269 318 H C 0.636 175.960 175.328 -0.007 0.000 0.970 318 H CA 0.387 56.429 56.048 -0.010 0.000 1.219 318 H CB 0.367 30.124 29.762 -0.007 0.000 1.421 318 H HN 0.265 nan 8.280 nan 0.000 0.555 319 I N 0.884 121.527 120.570 0.122 0.000 2.336 319 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 319 I C -0.455 175.689 176.117 0.045 0.000 0.991 319 I CA -0.468 60.872 61.300 0.068 0.000 1.227 319 I CB 1.688 39.722 38.000 0.056 0.000 1.366 319 I HN -0.259 nan 8.210 nan 0.000 0.466 320 V N 5.889 125.821 119.914 0.029 0.000 2.540 320 V HA 0.472 4.591 4.120 -0.000 0.000 0.302 320 V C -0.283 175.819 176.094 0.013 0.000 1.035 320 V CA -0.819 61.493 62.300 0.019 0.000 0.873 320 V CB 1.876 33.705 31.823 0.009 0.000 0.992 320 V HN 0.721 nan 8.190 nan 0.000 0.428 321 E N 4.667 124.874 120.200 0.011 0.000 2.155 321 E HA 0.560 4.910 4.350 -0.000 0.000 0.264 321 E C -1.424 175.185 176.600 0.015 0.000 0.886 321 E CA -0.585 55.818 56.400 0.005 0.000 0.752 321 E CB 1.417 31.121 29.700 0.006 0.000 1.133 321 E HN 0.628 nan 8.360 nan 0.000 0.414 322 L N 5.804 127.037 121.223 0.017 0.000 2.399 322 L HA 0.473 4.812 4.340 -0.000 0.000 0.266 322 L C -1.778 175.123 176.870 0.052 0.000 1.114 322 L CA -2.003 52.855 54.840 0.030 0.000 0.804 322 L CB 0.884 42.965 42.059 0.036 0.000 1.146 322 L HN 0.516 nan 8.230 nan 0.000 0.451 323 P HA 0.133 nan 4.420 nan 0.000 0.272 323 P C -1.402 175.937 177.300 0.066 0.000 1.240 323 P CA 0.041 63.154 63.100 0.022 0.000 0.791 323 P CB 0.724 32.403 31.700 -0.035 0.000 0.978 324 H N -0.583 118.478 119.070 -0.013 0.000 2.949 324 H HA 0.766 5.322 4.556 -0.000 0.000 0.356 324 H C -0.628 174.684 175.328 -0.027 0.000 1.212 324 H CA -1.062 54.972 56.048 -0.023 0.000 1.136 324 H CB 2.263 32.008 29.762 -0.028 0.000 1.869 324 H HN 0.602 nan 8.280 nan 0.000 0.556 325 R N 0.737 121.246 120.500 0.015 0.000 2.634 325 R HA 0.489 4.829 4.340 -0.000 0.000 0.263 325 R C -1.938 174.361 176.300 -0.001 0.000 1.060 325 R CA -0.896 55.184 56.100 -0.034 0.000 0.898 325 R CB 0.827 31.093 30.300 -0.056 0.000 1.253 325 R HN 0.316 nan 8.270 nan 0.000 0.461 326 I N 1.403 121.973 120.570 -0.000 0.000 2.365 326 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 326 I C -0.171 175.937 176.117 -0.015 0.000 1.004 326 I CA -0.249 61.042 61.300 -0.015 0.000 1.311 326 I CB 1.527 39.529 38.000 0.003 0.000 1.401 326 I HN 0.656 nan 8.210 nan 0.000 0.491 327 E N 6.976 127.164 120.200 -0.021 0.000 2.102 327 E HA 0.456 4.806 4.350 -0.000 0.000 0.263 327 E C -1.455 175.142 176.600 -0.006 0.000 0.894 327 E CA -0.359 56.034 56.400 -0.012 0.000 0.746 327 E CB 0.602 30.295 29.700 -0.012 0.000 1.129 327 E HN 0.480 nan 8.360 nan 0.000 0.416 328 L N 5.656 126.879 121.223 0.000 0.000 2.319 328 L HA 0.435 4.775 4.340 -0.000 0.000 0.280 328 L C 1.368 178.243 176.870 0.007 0.000 1.099 328 L CA -0.527 54.316 54.840 0.006 0.000 0.828 328 L CB 0.629 42.694 42.059 0.010 0.000 1.150 328 L HN 0.515 nan 8.230 nan 0.000 0.442 329 R N 2.555 123.060 120.500 0.010 0.000 1.752 329 R HA 0.355 4.695 4.340 -0.000 0.000 0.123 329 R C 0.548 176.856 176.300 0.014 0.000 1.996 329 R CA -0.303 55.804 56.100 0.011 0.000 1.800 329 R CB 0.089 30.396 30.300 0.012 0.000 1.356 329 R HN 0.448 nan 8.270 nan 0.000 0.507 330 K N 0.334 120.744 120.400 0.017 0.000 2.477 330 K HA 0.149 4.469 4.320 -0.000 0.000 0.208 330 K C 1.215 177.828 176.600 0.022 0.000 1.117 330 K CA 0.085 56.383 56.287 0.019 0.000 1.039 330 K CB 1.014 33.526 32.500 0.019 0.000 0.937 330 K HN 0.108 nan 8.250 nan 0.000 0.570 331 S N 1.309 117.021 115.700 0.020 0.000 2.720 331 S HA 0.043 4.512 4.470 -0.000 0.000 0.222 331 S C -0.070 174.544 174.600 0.022 0.000 0.958 331 S CA 0.335 58.546 58.200 0.019 0.000 0.943 331 S CB -0.025 63.183 63.200 0.013 0.000 0.779 331 S HN 0.105 nan 8.310 nan 0.000 0.526 332 T N 1.875 116.446 114.554 0.028 0.000 3.071 332 T HA 0.303 4.653 4.350 -0.000 0.000 0.311 332 T C -0.723 174.001 174.700 0.040 0.000 1.042 332 T CA -0.772 61.352 62.100 0.040 0.000 1.028 332 T CB 1.507 70.397 68.868 0.036 0.000 1.068 332 T HN 0.259 nan 8.240 nan 0.000 0.451 333 K N 0.000 120.430 120.400 0.050 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.307 56.287 0.033 0.000 0.838 333 K CB 0.000 32.518 32.500 0.029 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543