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 2d0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPKVGVLLK MKREALEELK KYADVEIILY PSGEELKGVI GRFDGIIVSP DATA SEQUENCE TTKITREVLE NAERLKVISC HSAGYDNIDL EEATKRGIYV TKVSGLLSEA DATA SEQUENCE VAEFTVGLII NLMRKIHYAD KFIRRGEWES HAKIWTGFKR IESLYGKKVG DATA SEQUENCE ILGMGAIGKA IARRLIPFGV KLYYWSRHRK VNVEKELKAR YMDIDELLEK DATA SEQUENCE SDIVILALPL TRDTYHIINE ERVKKLEGKY LVNIGRGALV DEKAVTEAIK DATA SEQUENCE QGKLKGYATD VFEKEPVREH ELFKYEWETV LTPHYAGLAL EAQEDVGFRA DATA SEQUENCE VENLLKVLRG EVPEDLVNKE VLEVRPIENV KML 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 R N 0.987 121.515 120.500 0.047 0.000 2.191 2 R HA 0.335 4.674 4.340 -0.002 0.000 0.196 2 R C -1.943 174.386 176.300 0.048 0.000 0.991 2 R CA 0.579 56.703 56.100 0.040 0.000 1.075 2 R CB -0.208 30.112 30.300 0.034 0.000 1.040 2 R HN 0.202 nan 8.270 nan 0.000 0.526 3 P HA 0.170 nan 4.420 nan 0.000 0.274 3 P C -1.196 176.153 177.300 0.082 0.000 1.231 3 P CA 0.143 63.280 63.100 0.062 0.000 0.790 3 P CB 0.718 32.452 31.700 0.057 0.000 0.951 4 K N 1.120 121.585 120.400 0.109 0.000 2.281 4 K HA 0.454 4.773 4.320 -0.002 0.000 0.272 4 K C -0.991 175.766 176.600 0.261 0.000 1.048 4 K CA -0.613 55.780 56.287 0.176 0.000 0.898 4 K CB 0.989 33.585 32.500 0.160 0.000 1.128 4 K HN 0.143 nan 8.250 nan 0.000 0.460 5 V N 2.041 122.056 119.914 0.169 0.000 2.459 5 V HA 0.476 4.594 4.120 -0.002 0.000 0.295 5 V C 0.335 176.266 176.094 -0.272 0.000 1.029 5 V CA -0.917 61.386 62.300 0.005 0.000 0.874 5 V CB 1.856 33.666 31.823 -0.021 0.000 0.985 5 V HN 0.889 nan 8.190 nan 0.000 0.438 6 G N 3.333 111.652 108.800 -0.801 0.000 2.335 6 G HA2 0.542 4.500 3.960 -0.002 0.000 0.314 6 G HA3 0.542 4.500 3.960 -0.002 0.000 0.314 6 G C -0.820 173.739 174.900 -0.569 0.000 1.129 6 G CA -0.333 44.044 45.100 -1.204 0.000 0.912 6 G HN 0.536 nan 8.290 nan 0.000 0.443 7 V N 4.448 124.133 119.914 -0.382 0.000 2.348 7 V HA 0.178 4.296 4.120 -0.002 0.000 0.270 7 V C 0.861 176.772 176.094 -0.306 0.000 1.037 7 V CA -0.368 61.764 62.300 -0.280 0.000 0.872 7 V CB 1.192 32.892 31.823 -0.205 0.000 1.002 7 V HN 0.721 nan 8.190 nan 0.000 0.464 8 L N 6.555 127.589 121.223 -0.315 0.000 2.653 8 L HA 0.416 4.755 4.340 -0.002 0.000 0.232 8 L C 0.137 176.662 176.870 -0.576 0.000 1.169 8 L CA 0.415 55.045 54.840 -0.349 0.000 0.951 8 L CB -0.526 41.387 42.059 -0.244 0.000 1.181 8 L HN 0.605 nan 8.230 nan 0.000 0.460 9 L N -3.642 117.226 121.223 -0.591 0.000 2.630 9 L HA 0.648 4.987 4.340 -0.002 0.000 0.258 9 L C -0.715 175.884 176.870 -0.450 0.000 1.072 9 L CA -1.257 53.086 54.840 -0.829 0.000 0.885 9 L CB 1.504 43.252 42.059 -0.519 0.000 1.502 9 L HN -0.323 nan 8.230 nan 0.000 0.406 10 K N 1.810 122.073 120.400 -0.229 0.000 2.219 10 K HA 0.527 4.845 4.320 -0.002 0.000 0.280 10 K C -0.825 175.715 176.600 -0.100 0.000 1.104 10 K CA 0.042 56.280 56.287 -0.081 0.000 0.925 10 K CB 0.026 32.567 32.500 0.068 0.000 1.261 10 K HN 0.676 nan 8.250 nan 0.000 0.445 11 M N 3.009 122.526 119.600 -0.138 0.000 2.368 11 M HA 0.286 4.765 4.480 -0.002 0.000 0.311 11 M C 0.334 176.589 176.300 -0.075 0.000 1.168 11 M CA -0.870 54.360 55.300 -0.117 0.000 1.044 11 M CB 0.920 33.443 32.600 -0.128 0.000 1.506 11 M HN 0.238 nan 8.290 nan 0.000 0.475 12 K N 1.773 122.128 120.400 -0.076 0.000 2.451 12 K HA 0.014 4.333 4.320 -0.002 0.000 0.280 12 K C 0.787 177.324 176.600 -0.105 0.000 1.020 12 K CA 0.253 56.485 56.287 -0.091 0.000 1.008 12 K CB 0.312 32.728 32.500 -0.140 0.000 0.917 12 K HN 0.635 nan 8.250 nan 0.000 0.478 13 R N 3.050 123.516 120.500 -0.056 0.000 2.133 13 R HA -0.267 4.072 4.340 -0.002 0.000 0.245 13 R C 1.250 177.532 176.300 -0.030 0.000 1.137 13 R CA 2.281 58.361 56.100 -0.033 0.000 0.947 13 R CB 0.060 30.357 30.300 -0.006 0.000 0.865 13 R HN 0.667 nan 8.270 nan 0.000 0.437 14 E N -0.489 119.697 120.200 -0.025 0.000 2.085 14 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 14 E C 1.965 178.558 176.600 -0.012 0.000 0.994 14 E CA 1.351 57.784 56.400 0.055 0.000 0.801 14 E CB -0.148 29.681 29.700 0.215 0.000 0.743 14 E HN 0.547 nan 8.360 nan 0.000 0.453 15 A N 0.863 123.459 122.820 -0.372 0.000 1.930 15 A HA -0.135 4.183 4.320 -0.002 0.000 0.217 15 A C 2.152 179.682 177.584 -0.090 0.000 1.175 15 A CA 0.924 52.707 52.037 -0.424 0.000 0.627 15 A CB -0.513 18.145 19.000 -0.570 0.000 0.815 15 A HN 0.140 nan 8.150 nan 0.000 0.443 16 L N -0.589 120.588 121.223 -0.077 0.000 2.093 16 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 16 L C 2.571 179.453 176.870 0.019 0.000 1.085 16 L CA 1.117 55.941 54.840 -0.027 0.000 0.755 16 L CB -0.475 41.560 42.059 -0.040 0.000 0.904 16 L HN 0.313 nan 8.230 nan 0.000 0.435 17 E N -0.125 120.096 120.200 0.035 0.000 2.106 17 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 17 E C 1.925 178.579 176.600 0.090 0.000 0.984 17 E CA 0.991 57.424 56.400 0.055 0.000 0.806 17 E CB -0.087 29.649 29.700 0.062 0.000 0.750 17 E HN 0.373 nan 8.360 nan 0.000 0.458 18 E N 0.982 121.271 120.200 0.149 0.000 2.031 18 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 18 E C 2.034 178.783 176.600 0.248 0.000 0.994 18 E CA 0.665 57.199 56.400 0.222 0.000 0.800 18 E CB -0.438 29.446 29.700 0.308 0.000 0.752 18 E HN 0.171 nan 8.360 nan 0.000 0.447 19 L N 1.094 122.422 121.223 0.176 0.000 2.012 19 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 19 L C 1.896 178.857 176.870 0.152 0.000 1.073 19 L CA 2.006 56.944 54.840 0.164 0.000 0.748 19 L CB -0.400 41.702 42.059 0.073 0.000 0.891 19 L HN 0.045 nan 8.230 nan 0.000 0.431 20 K N -0.601 119.848 120.400 0.082 0.000 2.360 20 K HA -0.158 4.161 4.320 -0.002 0.000 0.201 20 K C 1.920 178.520 176.600 0.001 0.000 1.046 20 K CA 0.975 57.287 56.287 0.041 0.000 0.945 20 K CB -0.094 32.417 32.500 0.018 0.000 0.750 20 K HN 0.380 nan 8.250 nan 0.000 0.464 21 K N -0.514 119.867 120.400 -0.032 0.000 2.365 21 K HA -0.099 4.220 4.320 -0.002 0.000 0.199 21 K C 0.900 177.240 176.600 -0.433 0.000 1.045 21 K CA 1.097 57.229 56.287 -0.259 0.000 0.962 21 K CB 0.187 32.450 32.500 -0.394 0.000 0.759 21 K HN 0.220 nan 8.250 nan 0.000 0.469 22 Y N -1.257 119.052 120.300 0.015 0.000 2.452 22 Y HA 0.329 4.877 4.550 -0.002 0.000 0.262 22 Y C 0.442 176.349 175.900 0.012 0.000 1.089 22 Y CA -0.473 57.634 58.100 0.012 0.000 1.262 22 Y CB 1.093 39.560 38.460 0.012 0.000 1.236 22 Y HN -0.122 nan 8.280 nan 0.000 0.512 23 A N -0.675 122.235 122.820 0.149 0.000 2.566 23 A HA 0.572 4.890 4.320 -0.002 0.000 0.292 23 A C -1.593 176.030 177.584 0.065 0.000 1.112 23 A CA -0.788 51.307 52.037 0.097 0.000 0.707 23 A CB 0.928 19.985 19.000 0.095 0.000 1.302 23 A HN -0.046 nan 8.150 nan 0.000 0.409 24 D N 0.647 121.084 120.400 0.063 0.000 2.304 24 D HA 0.478 5.117 4.640 -0.002 0.000 0.250 24 D C -0.450 175.890 176.300 0.066 0.000 1.107 24 D CA 0.322 54.355 54.000 0.056 0.000 0.885 24 D CB 1.656 42.491 40.800 0.059 0.000 1.192 24 D HN 0.193 nan 8.370 nan 0.000 0.436 25 V N 1.881 121.824 119.914 0.047 0.000 2.715 25 V HA 0.369 4.488 4.120 -0.002 0.000 0.310 25 V C -0.020 176.097 176.094 0.038 0.000 1.054 25 V CA -0.766 61.549 62.300 0.026 0.000 0.928 25 V CB 2.244 34.062 31.823 -0.007 0.000 1.007 25 V HN 0.432 nan 8.190 nan 0.000 0.437 26 E N 2.825 123.036 120.200 0.020 0.000 2.218 26 E HA 0.464 4.813 4.350 -0.002 0.000 0.263 26 E C -1.451 175.115 176.600 -0.057 0.000 0.879 26 E CA -0.682 55.749 56.400 0.052 0.000 0.762 26 E CB 1.488 31.341 29.700 0.254 0.000 1.166 26 E HN 0.458 nan 8.360 nan 0.000 0.415 27 I N 6.234 126.778 120.570 -0.044 0.000 2.291 27 I HA 0.262 4.430 4.170 -0.002 0.000 0.292 27 I C -0.066 176.006 176.117 -0.076 0.000 1.064 27 I CA -0.224 61.023 61.300 -0.088 0.000 1.269 27 I CB 0.253 38.211 38.000 -0.070 0.000 1.418 27 I HN 0.568 nan 8.210 nan 0.000 0.485 28 I N 7.438 127.934 120.570 -0.123 0.000 2.595 28 I HA 0.246 4.415 4.170 -0.002 0.000 0.275 28 I C -0.027 175.989 176.117 -0.169 0.000 1.092 28 I CA -0.487 60.759 61.300 -0.090 0.000 1.145 28 I CB 0.931 38.909 38.000 -0.037 0.000 1.276 28 I HN 0.276 nan 8.210 nan 0.000 0.497 29 L N 6.185 127.306 121.223 -0.170 0.000 2.513 29 L HA 0.063 4.402 4.340 -0.002 0.000 0.272 29 L C -0.151 176.607 176.870 -0.187 0.000 1.187 29 L CA -0.241 54.414 54.840 -0.308 0.000 0.895 29 L CB -0.508 41.490 42.059 -0.101 0.000 1.147 29 L HN 0.479 nan 8.230 nan 0.000 0.483 30 Y N 2.678 122.953 120.300 -0.041 0.000 2.995 30 Y HA -0.202 4.346 4.550 -0.003 0.000 0.201 30 Y C -1.707 174.185 175.900 -0.013 0.000 1.337 30 Y CA -0.790 57.292 58.100 -0.029 0.000 0.814 30 Y CB -1.915 36.529 38.460 -0.027 0.000 1.271 30 Y HN 0.474 nan 8.280 nan 0.000 0.390 31 P HA 0.213 nan 4.420 nan 0.000 0.277 31 P C 0.109 177.445 177.300 0.060 0.000 1.240 31 P CA -0.243 62.886 63.100 0.048 0.000 0.798 31 P CB 1.561 33.276 31.700 0.024 0.000 0.979 32 S N 0.569 116.300 115.700 0.052 0.000 2.624 32 S HA 0.272 4.741 4.470 -0.002 0.000 0.263 32 S C 1.791 176.416 174.600 0.042 0.000 1.287 32 S CA 0.043 58.271 58.200 0.046 0.000 0.990 32 S CB 0.065 63.288 63.200 0.038 0.000 0.950 32 S HN 0.591 nan 8.310 nan 0.000 0.561 33 G N -0.227 108.595 108.800 0.037 0.000 2.442 33 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.219 33 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.219 33 G C 1.219 176.139 174.900 0.033 0.000 1.141 33 G CA 0.908 46.029 45.100 0.035 0.000 0.763 33 G HN 0.872 nan 8.290 nan 0.000 0.554 34 E N 0.244 120.461 120.200 0.029 0.000 2.072 34 E HA -0.078 4.270 4.350 -0.002 0.000 0.190 34 E C 2.373 178.991 176.600 0.029 0.000 0.982 34 E CA 0.838 57.254 56.400 0.026 0.000 0.803 34 E CB -0.005 29.708 29.700 0.022 0.000 0.755 34 E HN 0.603 nan 8.360 nan 0.000 0.453 35 E N 0.395 120.615 120.200 0.033 0.000 2.077 35 E HA -0.205 4.143 4.350 -0.002 0.000 0.193 35 E C 2.137 178.766 176.600 0.048 0.000 0.989 35 E CA 0.852 57.274 56.400 0.037 0.000 0.800 35 E CB -0.103 29.620 29.700 0.038 0.000 0.746 35 E HN 0.182 nan 8.360 nan 0.000 0.452 36 L N 1.654 122.908 121.223 0.052 0.000 2.201 36 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 36 L C 1.794 178.704 176.870 0.067 0.000 1.105 36 L CA 1.689 56.570 54.840 0.069 0.000 0.775 36 L CB -0.090 42.004 42.059 0.059 0.000 0.913 36 L HN -0.084 nan 8.230 nan 0.000 0.440 37 K N -0.860 119.568 120.400 0.047 0.000 2.097 37 K HA -0.041 4.277 4.320 -0.002 0.000 0.205 37 K C 1.816 178.432 176.600 0.027 0.000 1.050 37 K CA 1.118 57.426 56.287 0.036 0.000 0.938 37 K CB -0.472 32.044 32.500 0.027 0.000 0.718 37 K HN 0.513 nan 8.250 nan 0.000 0.442 38 G N 0.407 109.222 108.800 0.025 0.000 2.813 38 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.209 38 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.209 38 G C 1.255 176.155 174.900 -0.001 0.000 1.150 38 G CA 0.655 45.761 45.100 0.010 0.000 0.785 38 G HN 0.269 nan 8.290 nan 0.000 0.535 39 V N -2.723 117.206 119.914 0.024 0.000 3.539 39 V HA 0.329 4.447 4.120 -0.002 0.000 0.262 39 V C 2.137 178.209 176.094 -0.037 0.000 1.381 39 V CA 0.133 62.433 62.300 -0.000 0.000 1.060 39 V CB -0.066 31.825 31.823 0.113 0.000 0.842 39 V HN 0.045 nan 8.190 nan 0.000 0.445 40 I N 3.590 124.214 120.570 0.090 0.000 2.399 40 I HA -0.043 4.126 4.170 -0.002 0.000 0.254 40 I C 2.186 178.313 176.117 0.016 0.000 1.146 40 I CA 1.983 63.383 61.300 0.166 0.000 1.412 40 I CB -0.721 37.360 38.000 0.136 0.000 1.076 40 I HN 0.355 nan 8.210 nan 0.000 0.432 41 G N -0.211 108.540 108.800 -0.082 0.000 2.509 41 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.218 41 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.218 41 G C 1.726 176.500 174.900 -0.210 0.000 1.124 41 G CA 0.155 45.194 45.100 -0.102 0.000 0.776 41 G HN 0.371 nan 8.290 nan 0.000 0.547 42 R N -0.821 119.394 120.500 -0.474 0.000 2.276 42 R HA 0.114 4.453 4.340 -0.002 0.000 0.203 42 R C -0.315 175.595 176.300 -0.650 0.000 1.017 42 R CA 0.142 55.850 56.100 -0.654 0.000 1.010 42 R CB 0.009 29.741 30.300 -0.946 0.000 0.900 42 R HN 0.346 nan 8.270 nan 0.000 0.469 43 F N -0.069 119.882 119.950 0.003 0.000 2.450 43 F HA 0.238 4.763 4.527 -0.003 0.000 0.332 43 F C 1.126 176.930 175.800 0.007 0.000 1.093 43 F CA -1.399 56.603 58.000 0.004 0.000 1.003 43 F CB 1.062 40.062 39.000 0.001 0.000 1.151 43 F HN -0.254 nan 8.300 nan 0.000 0.474 44 D N 1.171 121.696 120.400 0.209 0.000 2.289 44 D HA 0.181 4.819 4.640 -0.002 0.000 0.207 44 D C 0.826 177.190 176.300 0.107 0.000 0.966 44 D CA 0.741 54.810 54.000 0.116 0.000 0.868 44 D CB 0.630 41.479 40.800 0.081 0.000 0.943 44 D HN 0.677 nan 8.370 nan 0.000 0.514 45 G N 0.529 109.404 108.800 0.126 0.000 2.673 45 G HA2 0.561 4.520 3.960 -0.002 0.000 0.292 45 G HA3 0.561 4.520 3.960 -0.002 0.000 0.292 45 G C -1.343 173.556 174.900 -0.002 0.000 1.450 45 G CA -0.753 44.383 45.100 0.061 0.000 0.837 45 G HN 0.086 nan 8.290 nan 0.000 0.505 46 I N -2.049 118.499 120.570 -0.037 0.000 2.894 46 I HA 0.756 4.925 4.170 -0.002 0.000 0.302 46 I C -1.260 174.808 176.117 -0.082 0.000 1.188 46 I CA -1.516 59.707 61.300 -0.130 0.000 1.014 46 I CB 2.635 40.560 38.000 -0.125 0.000 1.242 46 I HN 0.359 nan 8.210 nan 0.000 0.430 47 I N 5.109 125.608 120.570 -0.117 0.000 2.382 47 I HA 0.510 4.678 4.170 -0.002 0.000 0.286 47 I C -0.450 175.609 176.117 -0.097 0.000 1.002 47 I CA -0.978 60.283 61.300 -0.064 0.000 1.135 47 I CB 1.926 39.890 38.000 -0.060 0.000 1.288 47 I HN 0.526 nan 8.210 nan 0.000 0.448 48 V N 2.686 122.579 119.914 -0.035 0.000 2.769 48 V HA 0.760 4.879 4.120 -0.002 0.000 0.312 48 V C 0.055 176.154 176.094 0.008 0.000 1.061 48 V CA -0.552 61.723 62.300 -0.042 0.000 0.931 48 V CB 1.661 33.481 31.823 -0.005 0.000 1.010 48 V HN 0.757 nan 8.190 nan 0.000 0.433 49 S N 2.063 117.758 115.700 -0.007 0.000 2.651 49 S HA 0.633 5.101 4.470 -0.002 0.000 0.291 49 S C -1.849 172.804 174.600 0.089 0.000 1.141 49 S CA -1.409 56.829 58.200 0.063 0.000 1.027 49 S CB 1.395 64.653 63.200 0.097 0.000 1.043 49 S HN 0.608 nan 8.310 nan 0.000 0.530 50 P HA -0.186 nan 4.420 nan 0.000 0.217 50 P C 1.781 179.123 177.300 0.070 0.000 1.151 50 P CA 2.178 65.322 63.100 0.073 0.000 0.849 50 P CB -0.376 31.353 31.700 0.048 0.000 0.787 51 T N -5.147 109.454 114.554 0.079 0.000 2.929 51 T HA -0.052 4.296 4.350 -0.002 0.000 0.271 51 T C 0.812 175.566 174.700 0.091 0.000 1.085 51 T CA 1.034 63.179 62.100 0.074 0.000 1.125 51 T CB -1.251 67.650 68.868 0.055 0.000 0.874 51 T HN -0.009 nan 8.240 nan 0.000 0.494 52 T N 3.357 117.970 114.554 0.099 0.000 2.771 52 T HA 0.420 4.769 4.350 -0.002 0.000 0.291 52 T C -0.317 174.420 174.700 0.061 0.000 0.954 52 T CA -0.743 61.402 62.100 0.076 0.000 1.045 52 T CB 1.044 69.942 68.868 0.049 0.000 0.917 52 T HN 0.140 nan 8.240 nan 0.000 0.484 53 K N 3.335 123.768 120.400 0.056 0.000 2.185 53 K HA 0.405 4.724 4.320 -0.002 0.000 0.269 53 K C -0.468 176.162 176.600 0.050 0.000 0.987 53 K CA -0.789 55.531 56.287 0.054 0.000 0.865 53 K CB 1.491 34.021 32.500 0.049 0.000 1.090 53 K HN 0.420 nan 8.250 nan 0.000 0.450 54 I N 4.076 124.678 120.570 0.053 0.000 2.377 54 I HA 0.044 4.212 4.170 -0.002 0.000 0.282 54 I C 0.839 176.984 176.117 0.048 0.000 1.091 54 I CA -0.386 60.944 61.300 0.050 0.000 1.207 54 I CB -0.317 37.714 38.000 0.053 0.000 1.429 54 I HN 0.524 nan 8.210 nan 0.000 0.491 55 T N 1.593 116.172 114.554 0.041 0.000 2.788 55 T HA 0.275 4.624 4.350 -0.002 0.000 0.280 55 T C 1.312 176.031 174.700 0.032 0.000 0.984 55 T CA -0.549 61.572 62.100 0.035 0.000 0.972 55 T CB 1.631 70.517 68.868 0.030 0.000 1.039 55 T HN 0.559 nan 8.240 nan 0.000 0.530 56 R N 0.130 120.645 120.500 0.026 0.000 2.152 56 R HA -0.118 4.221 4.340 -0.002 0.000 0.232 56 R C 2.273 178.586 176.300 0.021 0.000 1.117 56 R CA 1.720 57.834 56.100 0.022 0.000 0.981 56 R CB -0.265 30.045 30.300 0.017 0.000 0.870 56 R HN 0.924 nan 8.270 nan 0.000 0.451 57 E N -0.328 119.885 120.200 0.021 0.000 2.208 57 E HA -0.112 4.236 4.350 -0.002 0.000 0.193 57 E C 1.565 178.179 176.600 0.024 0.000 0.988 57 E CA 1.006 57.418 56.400 0.020 0.000 0.828 57 E CB 0.240 29.951 29.700 0.018 0.000 0.763 57 E HN 0.226 nan 8.360 nan 0.000 0.478 58 V N 1.158 121.090 119.914 0.030 0.000 2.379 58 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 58 V C 2.358 178.475 176.094 0.038 0.000 1.044 58 V CA 1.186 63.508 62.300 0.037 0.000 1.036 58 V CB -0.330 31.519 31.823 0.043 0.000 0.664 58 V HN 0.354 nan 8.190 nan 0.000 0.453 59 L N -0.264 120.981 121.223 0.035 0.000 2.201 59 L HA -0.114 4.224 4.340 -0.002 0.000 0.212 59 L C 2.643 179.529 176.870 0.028 0.000 1.105 59 L CA 1.040 55.901 54.840 0.035 0.000 0.775 59 L CB -0.629 41.449 42.059 0.031 0.000 0.913 59 L HN 0.354 nan 8.230 nan 0.000 0.440 60 E N 0.420 120.634 120.200 0.023 0.000 2.209 60 E HA -0.181 4.167 4.350 -0.002 0.000 0.196 60 E C 1.193 177.802 176.600 0.015 0.000 0.993 60 E CA 0.966 57.376 56.400 0.017 0.000 0.819 60 E CB -0.220 29.488 29.700 0.014 0.000 0.745 60 E HN 0.584 nan 8.360 nan 0.000 0.477 61 N N -0.032 118.679 118.700 0.019 0.000 2.230 61 N HA 0.076 4.814 4.740 -0.002 0.000 0.202 61 N C 0.145 175.665 175.510 0.016 0.000 1.119 61 N CA 0.141 53.199 53.050 0.013 0.000 0.851 61 N CB 0.811 39.306 38.487 0.012 0.000 0.990 61 N HN -0.042 nan 8.380 nan 0.000 0.497 62 A N 1.335 124.173 122.820 0.028 0.000 3.135 62 A HA 0.115 4.434 4.320 -0.002 0.000 0.253 62 A C 1.236 178.837 177.584 0.029 0.000 1.638 62 A CA -0.278 51.782 52.037 0.040 0.000 1.295 62 A CB -0.075 18.958 19.000 0.056 0.000 1.106 62 A HN -0.018 nan 8.150 nan 0.000 0.648 63 E N 1.086 121.293 120.200 0.012 0.000 2.187 63 E HA -0.250 4.098 4.350 -0.002 0.000 0.199 63 E C 1.707 178.314 176.600 0.012 0.000 1.004 63 E CA 1.839 58.243 56.400 0.006 0.000 0.813 63 E CB -0.088 29.607 29.700 -0.008 0.000 0.736 63 E HN 0.953 nan 8.360 nan 0.000 0.468 64 R N -0.143 120.366 120.500 0.015 0.000 2.535 64 R HA 0.204 4.543 4.340 -0.002 0.000 0.323 64 R C 0.438 176.768 176.300 0.049 0.000 0.979 64 R CA -0.448 55.666 56.100 0.024 0.000 1.120 64 R CB -0.160 30.145 30.300 0.009 0.000 1.306 64 R HN -0.084 nan 8.270 nan 0.000 0.540 65 L N 2.392 123.653 121.223 0.063 0.000 2.513 65 L HA 0.087 4.425 4.340 -0.002 0.000 0.272 65 L C 0.331 177.249 176.870 0.079 0.000 1.187 65 L CA 0.911 55.802 54.840 0.085 0.000 0.895 65 L CB 0.810 42.923 42.059 0.090 0.000 1.147 65 L HN 0.186 nan 8.230 nan 0.000 0.483 66 K N 3.281 123.730 120.400 0.082 0.000 2.424 66 K HA 0.304 4.623 4.320 -0.002 0.000 0.198 66 K C -0.728 175.944 176.600 0.121 0.000 1.190 66 K CA 0.098 56.439 56.287 0.091 0.000 0.935 66 K CB 0.986 33.513 32.500 0.045 0.000 1.087 66 K HN 0.415 nan 8.250 nan 0.000 0.524 67 V N 1.451 121.417 119.914 0.087 0.000 2.932 67 V HA 0.465 4.584 4.120 -0.002 0.000 0.307 67 V C -2.019 174.113 176.094 0.063 0.000 1.147 67 V CA -0.847 61.507 62.300 0.089 0.000 0.951 67 V CB 1.926 33.771 31.823 0.037 0.000 1.031 67 V HN 0.058 nan 8.190 nan 0.000 0.426 68 I N 4.937 125.546 120.570 0.064 0.000 2.410 68 I HA 0.447 4.615 4.170 -0.002 0.000 0.286 68 I C -0.155 175.988 176.117 0.043 0.000 1.009 68 I CA -0.314 61.013 61.300 0.045 0.000 1.111 68 I CB 1.994 40.022 38.000 0.047 0.000 1.262 68 I HN 0.604 nan 8.210 nan 0.000 0.443 69 S N 5.997 121.716 115.700 0.033 0.000 2.448 69 S HA 0.358 4.827 4.470 -0.002 0.000 0.320 69 S C -0.397 174.242 174.600 0.065 0.000 1.071 69 S CA -0.481 57.744 58.200 0.042 0.000 1.113 69 S CB 0.190 63.408 63.200 0.031 0.000 0.972 69 S HN 0.674 nan 8.310 nan 0.000 0.465 70 C N 5.805 125.155 119.300 0.083 0.000 2.482 70 C HA 0.264 4.722 4.460 -0.002 0.000 0.378 70 C C 0.934 176.005 174.990 0.136 0.000 1.284 70 C CA -0.679 58.409 59.018 0.116 0.000 1.826 70 C CB -0.858 26.965 27.740 0.139 0.000 2.473 70 C HN 0.880 nan 8.230 nan 0.000 0.562 71 H N 3.484 122.568 119.070 0.023 0.000 2.640 71 H HA 0.314 4.869 4.556 -0.003 0.000 0.220 71 H C 0.036 175.378 175.328 0.024 0.000 1.852 71 H CA 0.486 56.542 56.048 0.014 0.000 1.275 71 H CB -0.271 29.487 29.762 -0.007 0.000 1.675 71 H HN 0.907 nan 8.280 nan 0.000 0.523 72 S N -0.252 115.480 115.700 0.054 0.000 2.643 72 S HA 0.434 4.903 4.470 -0.002 0.000 0.266 72 S C 0.486 175.113 174.600 0.045 0.000 1.130 72 S CA -0.401 57.830 58.200 0.052 0.000 0.817 72 S CB 0.779 64.033 63.200 0.090 0.000 1.107 72 S HN 0.182 nan 8.310 nan 0.000 0.471 73 A N 0.399 123.241 122.820 0.037 0.000 2.021 73 A HA 0.602 4.920 4.320 -0.002 0.000 0.216 73 A C 1.159 178.783 177.584 0.066 0.000 1.163 73 A CA 0.989 53.052 52.037 0.045 0.000 0.676 73 A CB -1.009 18.002 19.000 0.019 0.000 0.818 73 A HN 1.455 nan 8.150 nan 0.000 0.453 74 G N -2.185 106.636 108.800 0.035 0.000 2.488 74 G HA2 0.468 4.426 3.960 -0.002 0.000 0.318 74 G HA3 0.468 4.426 3.960 -0.002 0.000 0.318 74 G C -0.170 174.750 174.900 0.032 0.000 1.188 74 G CA 0.041 45.102 45.100 -0.065 0.000 0.944 74 G HN 0.685 nan 8.290 nan 0.000 0.495 75 Y N -1.910 118.424 120.300 0.056 0.000 2.809 75 Y HA 0.264 4.812 4.550 -0.003 0.000 0.251 75 Y C 1.046 176.979 175.900 0.055 0.000 1.136 75 Y CA -0.446 57.685 58.100 0.053 0.000 1.185 75 Y CB -0.231 38.257 38.460 0.046 0.000 1.260 75 Y HN 0.444 nan 8.280 nan 0.000 0.576 76 D N 0.377 120.747 120.400 -0.049 0.000 2.378 76 D HA -0.175 4.464 4.640 -0.002 0.000 0.222 76 D C 0.648 176.995 176.300 0.079 0.000 0.980 76 D CA 0.856 54.868 54.000 0.020 0.000 0.907 76 D CB -0.190 40.597 40.800 -0.022 0.000 0.899 76 D HN 0.596 nan 8.370 nan 0.000 0.527 77 N N 1.007 119.762 118.700 0.091 0.000 2.461 77 N HA -0.040 4.698 4.740 -0.002 0.000 0.188 77 N C 0.115 175.681 175.510 0.094 0.000 1.134 77 N CA 0.030 53.131 53.050 0.085 0.000 0.878 77 N CB 0.258 38.793 38.487 0.080 0.000 0.972 77 N HN 0.165 nan 8.380 nan 0.000 0.456 78 I N 0.997 121.642 120.570 0.125 0.000 2.433 78 I HA 0.170 4.339 4.170 -0.002 0.000 0.292 78 I C -0.158 176.024 176.117 0.107 0.000 1.001 78 I CA -1.089 60.279 61.300 0.114 0.000 1.119 78 I CB 1.571 39.649 38.000 0.130 0.000 1.289 78 I HN -0.106 nan 8.210 nan 0.000 0.438 79 D N 6.633 127.077 120.400 0.073 0.000 2.455 79 D HA 0.107 4.746 4.640 -0.002 0.000 0.234 79 D C 1.293 177.625 176.300 0.052 0.000 1.224 79 D CA 0.049 54.086 54.000 0.061 0.000 0.999 79 D CB 0.533 41.358 40.800 0.042 0.000 1.072 79 D HN 0.472 nan 8.370 nan 0.000 0.514 80 L N 2.521 123.785 121.223 0.068 0.000 2.013 80 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 80 L C 2.185 179.060 176.870 0.009 0.000 1.073 80 L CA 1.331 56.190 54.840 0.032 0.000 0.753 80 L CB -0.052 42.034 42.059 0.045 0.000 0.890 80 L HN 0.434 nan 8.230 nan 0.000 0.432 81 E N -0.587 119.626 120.200 0.022 0.000 2.077 81 E HA -0.290 4.058 4.350 -0.002 0.000 0.193 81 E C 1.991 178.592 176.600 0.002 0.000 0.989 81 E CA 1.331 57.737 56.400 0.010 0.000 0.800 81 E CB -0.051 29.660 29.700 0.019 0.000 0.746 81 E HN 0.362 nan 8.360 nan 0.000 0.452 82 E N 1.045 121.251 120.200 0.010 0.000 2.106 82 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 82 E C 1.835 178.436 176.600 0.003 0.000 0.984 82 E CA 1.279 57.684 56.400 0.008 0.000 0.806 82 E CB -0.213 29.496 29.700 0.016 0.000 0.750 82 E HN 0.229 nan 8.360 nan 0.000 0.458 83 A N -0.457 122.364 122.820 0.002 0.000 1.902 83 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 83 A C 2.454 180.019 177.584 -0.032 0.000 1.181 83 A CA 2.135 54.169 52.037 -0.005 0.000 0.623 83 A CB -1.076 17.922 19.000 -0.004 0.000 0.818 83 A HN 0.356 nan 8.150 nan 0.000 0.443 84 T N -0.426 114.098 114.554 -0.049 0.000 2.746 84 T HA -0.144 4.204 4.350 -0.002 0.000 0.267 84 T C 1.972 176.637 174.700 -0.059 0.000 1.039 84 T CA 1.694 63.746 62.100 -0.080 0.000 1.142 84 T CB -0.187 68.636 68.868 -0.075 0.000 0.866 84 T HN 0.620 nan 8.240 nan 0.000 0.444 85 K N 0.936 121.317 120.400 -0.032 0.000 2.103 85 K HA -0.062 4.257 4.320 -0.002 0.000 0.207 85 K C 2.064 178.654 176.600 -0.016 0.000 1.048 85 K CA 1.138 57.413 56.287 -0.021 0.000 0.930 85 K CB 0.005 32.500 32.500 -0.009 0.000 0.716 85 K HN 0.204 nan 8.250 nan 0.000 0.444 86 R N -0.744 119.749 120.500 -0.011 0.000 2.310 86 R HA 0.067 4.405 4.340 -0.002 0.000 0.202 86 R C 0.715 177.018 176.300 0.004 0.000 0.933 86 R CA 0.511 56.612 56.100 0.002 0.000 1.054 86 R CB 0.350 30.657 30.300 0.012 0.000 0.985 86 R HN 0.466 nan 8.270 nan 0.000 0.489 87 G N 1.749 110.536 108.800 -0.022 0.000 2.160 87 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.251 87 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.251 87 G C 0.105 175.013 174.900 0.013 0.000 1.008 87 G CA -0.097 44.987 45.100 -0.026 0.000 0.724 87 G HN 0.280 nan 8.290 nan 0.000 0.514 88 I N 0.577 121.147 120.570 -0.001 0.000 2.325 88 I HA 0.328 4.496 4.170 -0.002 0.000 0.291 88 I C 0.344 176.476 176.117 0.025 0.000 1.019 88 I CA -1.085 60.255 61.300 0.067 0.000 1.302 88 I CB 0.547 38.578 38.000 0.052 0.000 1.401 88 I HN 0.005 nan 8.210 nan 0.000 0.485 89 Y N 5.576 125.868 120.300 -0.014 0.000 2.377 89 Y HA 0.295 4.844 4.550 -0.002 0.000 0.330 89 Y C 0.282 176.164 175.900 -0.031 0.000 1.108 89 Y CA -0.268 57.816 58.100 -0.027 0.000 1.308 89 Y CB 0.831 39.276 38.460 -0.025 0.000 1.216 89 Y HN 0.195 nan 8.280 nan 0.000 0.518 90 V N 3.567 123.508 119.914 0.043 0.000 2.487 90 V HA 0.546 4.664 4.120 -0.002 0.000 0.298 90 V C -0.126 175.953 176.094 -0.024 0.000 1.028 90 V CA -0.813 61.487 62.300 -0.000 0.000 0.860 90 V CB 1.803 33.587 31.823 -0.064 0.000 0.991 90 V HN 0.880 nan 8.190 nan 0.000 0.427 91 T N 1.858 116.416 114.554 0.006 0.000 2.930 91 T HA 0.830 5.179 4.350 -0.002 0.000 0.290 91 T C -0.775 173.943 174.700 0.029 0.000 1.052 91 T CA -0.928 61.174 62.100 0.005 0.000 1.017 91 T CB 2.451 71.334 68.868 0.025 0.000 1.137 91 T HN 0.789 nan 8.240 nan 0.000 0.511 92 K N -0.017 120.409 120.400 0.044 0.000 2.433 92 K HA 0.767 5.086 4.320 -0.002 0.000 0.252 92 K C -1.531 175.101 176.600 0.054 0.000 1.015 92 K CA -1.154 55.188 56.287 0.093 0.000 0.860 92 K CB 1.958 34.575 32.500 0.196 0.000 1.359 92 K HN 0.376 nan 8.250 nan 0.000 0.452 93 V N 1.894 121.832 119.914 0.039 0.000 2.407 93 V HA 0.197 4.315 4.120 -0.002 0.000 0.278 93 V C -0.114 175.987 176.094 0.012 0.000 1.037 93 V CA -0.203 62.099 62.300 0.004 0.000 0.900 93 V CB 1.102 32.895 31.823 -0.051 0.000 0.983 93 V HN 0.954 nan 8.190 nan 0.000 0.459 94 S N 2.813 118.519 115.700 0.010 0.000 3.641 94 S HA 0.700 5.169 4.470 -0.002 0.000 0.180 94 S C 1.126 175.727 174.600 0.002 0.000 0.854 94 S CA 0.420 58.627 58.200 0.011 0.000 1.343 94 S CB 0.135 63.343 63.200 0.014 0.000 0.685 94 S HN 1.438 nan 8.310 nan 0.000 0.724 95 G N 1.605 110.407 108.800 0.003 0.000 2.614 95 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.303 95 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.303 95 G C 0.684 175.586 174.900 0.004 0.000 1.270 95 G CA 0.573 45.675 45.100 0.003 0.000 0.988 95 G HN 0.513 nan 8.290 nan 0.000 0.551 96 L N -0.024 121.203 121.223 0.007 0.000 2.265 96 L HA -0.010 4.329 4.340 -0.002 0.000 0.215 96 L C 2.916 179.788 176.870 0.003 0.000 1.117 96 L CA 1.274 56.119 54.840 0.009 0.000 0.782 96 L CB -0.554 41.515 42.059 0.017 0.000 0.914 96 L HN 0.478 nan 8.230 nan 0.000 0.441 97 L N -0.653 120.567 121.223 -0.005 0.000 2.027 97 L HA -0.173 4.166 4.340 -0.002 0.000 0.206 97 L C 2.720 179.583 176.870 -0.012 0.000 1.074 97 L CA 1.896 56.727 54.840 -0.014 0.000 0.745 97 L CB -0.569 41.475 42.059 -0.025 0.000 0.898 97 L HN 0.121 nan 8.230 nan 0.000 0.433 98 S N -0.998 114.700 115.700 -0.004 0.000 2.368 98 S HA -0.168 4.300 4.470 -0.002 0.000 0.225 98 S C 1.902 176.502 174.600 -0.000 0.000 1.030 98 S CA 1.208 59.407 58.200 -0.001 0.000 0.999 98 S CB -0.324 62.879 63.200 0.004 0.000 0.844 98 S HN 0.546 nan 8.310 nan 0.000 0.459 99 E N 1.393 121.595 120.200 0.003 0.000 2.051 99 E HA -0.069 4.279 4.350 -0.002 0.000 0.192 99 E C 2.425 179.033 176.600 0.012 0.000 0.991 99 E CA 1.222 57.627 56.400 0.007 0.000 0.799 99 E CB -0.843 28.862 29.700 0.010 0.000 0.748 99 E HN 0.605 nan 8.360 nan 0.000 0.449 100 A N 1.098 123.923 122.820 0.009 0.000 1.902 100 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 100 A C 2.644 180.236 177.584 0.014 0.000 1.181 100 A CA 1.547 53.591 52.037 0.013 0.000 0.623 100 A CB -0.676 18.321 19.000 -0.004 0.000 0.818 100 A HN 0.137 nan 8.150 nan 0.000 0.443 101 V N -0.239 119.668 119.914 -0.013 0.000 2.307 101 V HA -0.219 3.899 4.120 -0.002 0.000 0.245 101 V C 3.058 179.172 176.094 0.032 0.000 1.045 101 V CA 1.878 64.167 62.300 -0.019 0.000 1.024 101 V CB -1.208 30.592 31.823 -0.038 0.000 0.651 101 V HN 0.611 nan 8.190 nan 0.000 0.449 102 A N -0.304 122.524 122.820 0.014 0.000 1.933 102 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 102 A C 2.288 179.876 177.584 0.007 0.000 1.175 102 A CA 2.075 54.115 52.037 0.005 0.000 0.628 102 A CB -0.489 18.509 19.000 -0.003 0.000 0.814 102 A HN 0.676 nan 8.150 nan 0.000 0.444 103 E N -1.358 118.859 120.200 0.028 0.000 2.047 103 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 103 E C 1.810 178.421 176.600 0.019 0.000 0.987 103 E CA 1.232 57.647 56.400 0.023 0.000 0.799 103 E CB -0.311 29.414 29.700 0.041 0.000 0.752 103 E HN 0.557 nan 8.360 nan 0.000 0.449 104 F N 1.618 121.502 119.950 -0.110 0.000 2.126 104 F HA -0.206 4.320 4.527 -0.003 0.000 0.299 104 F C 2.322 178.024 175.800 -0.163 0.000 1.096 104 F CA 2.079 59.986 58.000 -0.155 0.000 1.255 104 F CB -0.472 38.405 39.000 -0.205 0.000 0.997 104 F HN 0.025 nan 8.300 nan 0.000 0.479 105 T N -0.202 114.381 114.554 0.048 0.000 2.684 105 T HA -0.188 4.160 4.350 -0.002 0.000 0.267 105 T C 2.145 176.735 174.700 -0.183 0.000 1.036 105 T CA 1.714 63.776 62.100 -0.063 0.000 1.148 105 T CB -0.743 68.101 68.868 -0.040 0.000 0.863 105 T HN 0.119 nan 8.240 nan 0.000 0.436 106 V N 1.425 121.232 119.914 -0.179 0.000 2.407 106 V HA -0.111 4.008 4.120 -0.002 0.000 0.248 106 V C 2.840 178.759 176.094 -0.292 0.000 1.055 106 V CA 1.884 64.026 62.300 -0.262 0.000 1.049 106 V CB -1.337 30.335 31.823 -0.251 0.000 0.662 106 V HN 0.618 nan 8.190 nan 0.000 0.455 107 G N -0.389 108.241 108.800 -0.284 0.000 2.422 107 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 107 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 107 G C 1.578 176.248 174.900 -0.382 0.000 1.146 107 G CA 0.726 45.631 45.100 -0.325 0.000 0.769 107 G HN 0.472 nan 8.290 nan 0.000 0.547 108 L N -0.014 120.950 121.223 -0.432 0.000 2.093 108 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 108 L C 2.823 179.495 176.870 -0.330 0.000 1.085 108 L CA 0.563 55.164 54.840 -0.398 0.000 0.755 108 L CB -0.292 41.559 42.059 -0.347 0.000 0.904 108 L HN 0.205 nan 8.230 nan 0.000 0.435 109 I N -0.092 120.293 120.570 -0.308 0.000 2.142 109 I HA -0.317 3.851 4.170 -0.002 0.000 0.240 109 I C 2.390 178.313 176.117 -0.323 0.000 1.078 109 I CA 1.571 62.685 61.300 -0.310 0.000 1.343 109 I CB -0.232 37.579 38.000 -0.315 0.000 1.046 109 I HN 0.153 nan 8.210 nan 0.000 0.405 110 I N 0.751 121.137 120.570 -0.306 0.000 2.361 110 I HA -0.279 3.890 4.170 -0.002 0.000 0.251 110 I C 2.199 178.189 176.117 -0.212 0.000 1.133 110 I CA 1.143 62.295 61.300 -0.247 0.000 1.413 110 I CB -0.546 37.341 38.000 -0.188 0.000 1.073 110 I HN 0.328 nan 8.210 nan 0.000 0.424 111 N N 0.722 119.290 118.700 -0.221 0.000 2.171 111 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 111 N C 1.889 177.286 175.510 -0.189 0.000 1.021 111 N CA 1.108 54.061 53.050 -0.161 0.000 0.854 111 N CB -0.229 38.115 38.487 -0.238 0.000 0.994 111 N HN 0.214 nan 8.380 nan 0.000 0.426 112 L N 0.928 121.984 121.223 -0.278 0.000 2.131 112 L HA -0.010 4.329 4.340 -0.002 0.000 0.210 112 L C 2.038 178.720 176.870 -0.314 0.000 1.092 112 L CA 1.255 55.940 54.840 -0.258 0.000 0.759 112 L CB -0.201 41.715 42.059 -0.238 0.000 0.903 112 L HN 0.067 nan 8.230 nan 0.000 0.435 113 M N -1.318 118.054 119.600 -0.380 0.000 2.299 113 M HA 0.048 4.526 4.480 -0.002 0.000 0.264 113 M C 1.952 178.074 176.300 -0.297 0.000 1.095 113 M CA 1.154 56.198 55.300 -0.426 0.000 1.165 113 M CB -0.823 31.524 32.600 -0.421 0.000 1.349 113 M HN 0.134 nan 8.290 nan 0.000 0.446 114 R N 0.831 121.186 120.500 -0.242 0.000 2.300 114 R HA 0.094 4.432 4.340 -0.002 0.000 0.199 114 R C 0.183 176.340 176.300 -0.239 0.000 0.920 114 R CA 0.073 56.054 56.100 -0.198 0.000 1.046 114 R CB -0.027 30.197 30.300 -0.127 0.000 0.984 114 R HN 0.261 nan 8.270 nan 0.000 0.493 115 K N 0.034 120.267 120.400 -0.278 0.000 3.160 115 K HA -0.181 4.137 4.320 -0.002 0.000 0.280 115 K C 1.038 177.539 176.600 -0.165 0.000 1.154 115 K CA 0.599 56.679 56.287 -0.344 0.000 0.822 115 K CB -2.546 29.441 32.500 -0.855 0.000 1.239 115 K HN 0.280 nan 8.250 nan 0.000 0.489 116 I N 1.174 121.725 120.570 -0.032 0.000 2.208 116 I HA -0.303 3.865 4.170 -0.002 0.000 0.245 116 I C 2.731 178.850 176.117 0.003 0.000 1.097 116 I CA 1.973 63.267 61.300 -0.010 0.000 1.363 116 I CB -0.479 37.518 38.000 -0.005 0.000 1.051 116 I HN 0.420 nan 8.210 nan 0.000 0.413 117 H N 0.221 119.262 119.070 -0.048 0.000 2.387 117 H HA -0.278 4.277 4.556 -0.002 0.000 0.299 117 H C 2.193 177.537 175.328 0.025 0.000 1.090 117 H CA 1.889 57.925 56.048 -0.021 0.000 1.332 117 H CB -1.324 28.417 29.762 -0.036 0.000 1.386 117 H HN 0.468 nan 8.280 nan 0.000 0.516 118 Y N 2.123 121.848 120.300 -0.958 0.000 2.184 118 Y HA 0.046 4.595 4.550 -0.002 0.000 0.290 118 Y C 2.975 178.770 175.900 -0.174 0.000 1.129 118 Y CA 1.850 59.602 58.100 -0.579 0.000 1.144 118 Y CB -0.651 37.427 38.460 -0.637 0.000 0.995 118 Y HN 0.284 nan 8.280 nan 0.000 0.513 119 A N 0.024 122.785 122.820 -0.097 0.000 1.940 119 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 119 A C 2.170 179.761 177.584 0.013 0.000 1.176 119 A CA 1.931 53.980 52.037 0.020 0.000 0.631 119 A CB -1.089 17.973 19.000 0.103 0.000 0.814 119 A HN 0.678 nan 8.150 nan 0.000 0.446 120 D N -0.293 120.090 120.400 -0.029 0.000 2.097 120 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 120 D C 1.818 178.110 176.300 -0.014 0.000 0.989 120 D CA 1.588 55.585 54.000 -0.006 0.000 0.827 120 D CB -0.032 40.768 40.800 0.001 0.000 0.966 120 D HN 0.507 nan 8.370 nan 0.000 0.456 121 K N -0.228 120.130 120.400 -0.070 0.000 2.002 121 K HA -0.156 4.163 4.320 -0.002 0.000 0.209 121 K C 2.199 178.756 176.600 -0.072 0.000 1.048 121 K CA 1.029 57.265 56.287 -0.085 0.000 0.930 121 K CB -0.489 31.926 32.500 -0.142 0.000 0.714 121 K HN 0.127 nan 8.250 nan 0.000 0.438 122 F N 1.951 121.724 119.950 -0.294 0.000 2.043 122 F HA -0.300 4.225 4.527 -0.002 0.000 0.297 122 F C 2.181 177.956 175.800 -0.042 0.000 1.118 122 F CA 1.652 59.530 58.000 -0.204 0.000 1.202 122 F CB -0.272 38.603 39.000 -0.207 0.000 0.965 122 F HN -0.019 nan 8.300 nan 0.000 0.482 123 I N 0.137 120.838 120.570 0.218 0.000 2.226 123 I HA -0.297 3.871 4.170 -0.002 0.000 0.245 123 I C 2.421 178.579 176.117 0.067 0.000 1.100 123 I CA 1.375 62.776 61.300 0.168 0.000 1.374 123 I CB -0.341 37.754 38.000 0.159 0.000 1.057 123 I HN 0.160 nan 8.210 nan 0.000 0.413 124 R N 0.323 120.841 120.500 0.030 0.000 2.152 124 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 124 R C 2.073 178.358 176.300 -0.025 0.000 1.117 124 R CA 0.952 57.059 56.100 0.011 0.000 0.981 124 R CB -0.241 30.061 30.300 0.003 0.000 0.870 124 R HN 0.429 nan 8.270 nan 0.000 0.451 125 R N -0.337 120.115 120.500 -0.079 0.000 2.307 125 R HA 0.045 4.384 4.340 -0.002 0.000 0.199 125 R C 0.986 177.217 176.300 -0.115 0.000 1.000 125 R CA 0.612 56.646 56.100 -0.110 0.000 1.023 125 R CB 0.345 30.543 30.300 -0.170 0.000 0.908 125 R HN 0.381 nan 8.270 nan 0.000 0.473 126 G N 1.321 110.068 108.800 -0.089 0.000 2.143 126 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.249 126 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.249 126 G C 0.444 175.286 174.900 -0.097 0.000 0.981 126 G CA 0.255 45.326 45.100 -0.048 0.000 0.665 126 G HN 0.441 nan 8.290 nan 0.000 0.528 127 E N -1.410 118.610 120.200 -0.299 0.000 2.482 127 E HA 0.015 4.363 4.350 -0.002 0.000 0.196 127 E C 0.838 177.381 176.600 -0.095 0.000 1.047 127 E CA -0.277 55.835 56.400 -0.479 0.000 0.869 127 E CB 0.115 29.000 29.700 -1.358 0.000 0.836 127 E HN 0.500 nan 8.360 nan 0.000 0.520 128 W N 3.007 124.279 121.300 -0.046 0.000 1.828 128 W HA 0.063 4.722 4.660 -0.002 0.000 0.470 128 W C 0.314 176.902 176.519 0.115 0.000 0.786 128 W CA -0.421 57.049 57.345 0.208 0.000 1.816 128 W CB -0.505 29.072 29.460 0.196 0.000 1.798 128 W HN 0.062 nan 8.180 nan 0.000 0.252 129 E N 1.590 121.983 120.200 0.322 0.000 2.158 129 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 129 E C 0.740 177.371 176.600 0.051 0.000 0.982 129 E CA 1.177 57.650 56.400 0.122 0.000 0.823 129 E CB 0.288 30.066 29.700 0.129 0.000 0.766 129 E HN 0.313 nan 8.360 nan 0.000 0.468 130 S N -2.090 113.713 115.700 0.171 0.000 2.643 130 S HA 0.088 4.557 4.470 -0.002 0.000 0.266 130 S C 0.214 175.017 174.600 0.339 0.000 1.130 130 S CA -0.615 57.662 58.200 0.128 0.000 0.817 130 S CB 1.142 64.409 63.200 0.111 0.000 1.107 130 S HN 0.178 nan 8.310 nan 0.000 0.471 131 H N 1.124 120.313 119.070 0.198 0.000 2.321 131 H HA 0.117 4.672 4.556 -0.002 0.000 0.300 131 H C 2.169 177.642 175.328 0.240 0.000 1.087 131 H CA 3.028 59.221 56.048 0.241 0.000 1.319 131 H CB -0.648 29.124 29.762 0.017 0.000 1.379 131 H HN 0.823 nan 8.280 nan 0.000 0.501 132 A N 0.950 123.890 122.820 0.201 0.000 1.908 132 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 132 A C 2.330 179.987 177.584 0.121 0.000 1.181 132 A CA 1.922 54.044 52.037 0.141 0.000 0.627 132 A CB -0.739 18.346 19.000 0.141 0.000 0.818 132 A HN 0.552 nan 8.150 nan 0.000 0.445 133 K N -0.710 119.785 120.400 0.159 0.000 2.152 133 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 133 K C 1.643 178.289 176.600 0.077 0.000 1.048 133 K CA 1.549 57.938 56.287 0.171 0.000 0.933 133 K CB -0.173 32.487 32.500 0.266 0.000 0.721 133 K HN 0.423 nan 8.250 nan 0.000 0.447 134 I N -0.465 120.086 120.570 -0.032 0.000 2.270 134 I HA -0.145 4.024 4.170 -0.002 0.000 0.239 134 I C 1.562 177.437 176.117 -0.402 0.000 1.080 134 I CA 0.965 61.962 61.300 -0.504 0.000 1.383 134 I CB -1.457 36.221 38.000 -0.536 0.000 1.097 134 I HN 0.254 nan 8.210 nan 0.000 0.420 135 W N 1.299 122.355 121.300 -0.406 0.000 2.961 135 W HA -0.012 4.647 4.660 -0.002 0.000 0.240 135 W C 1.865 178.313 176.519 -0.118 0.000 1.305 135 W CA 0.653 57.827 57.345 -0.286 0.000 1.465 135 W CB -0.669 28.531 29.460 -0.433 0.000 1.135 135 W HN 0.095 nan 8.180 nan 0.000 0.688 136 T N -2.983 111.624 114.554 0.089 0.000 3.177 136 T HA 0.113 4.461 4.350 -0.002 0.000 0.262 136 T C 1.917 176.660 174.700 0.072 0.000 0.959 136 T CA 0.587 62.741 62.100 0.089 0.000 0.996 136 T CB -0.373 68.552 68.868 0.096 0.000 1.185 136 T HN 0.082 nan 8.240 nan 0.000 0.486 137 G N 1.507 110.356 108.800 0.082 0.000 2.402 137 G HA2 0.006 3.965 3.960 -0.002 0.000 0.216 137 G HA3 0.006 3.965 3.960 -0.002 0.000 0.216 137 G C 0.320 175.305 174.900 0.142 0.000 1.162 137 G CA 0.186 45.355 45.100 0.113 0.000 0.777 137 G HN 0.315 nan 8.290 nan 0.000 0.539 138 F N 2.232 122.093 119.950 -0.150 0.000 2.578 138 F HA 0.243 4.769 4.527 -0.002 0.000 0.376 138 F C 1.309 176.975 175.800 -0.225 0.000 1.085 138 F CA -0.904 56.963 58.000 -0.221 0.000 1.260 138 F CB 0.391 39.322 39.000 -0.115 0.000 1.095 138 F HN 0.036 nan 8.300 nan 0.000 0.573 139 K N 3.529 123.692 120.400 -0.394 0.000 2.285 139 K HA 0.055 4.374 4.320 -0.002 0.000 0.255 139 K C 0.389 177.031 176.600 0.070 0.000 1.000 139 K CA -0.527 55.596 56.287 -0.273 0.000 0.887 139 K CB 0.293 32.427 32.500 -0.610 0.000 0.997 139 K HN 0.575 nan 8.250 nan 0.000 0.510 140 R N 1.183 121.737 120.500 0.089 0.000 2.538 140 R HA 0.060 4.399 4.340 -0.002 0.000 0.282 140 R C -0.505 175.926 176.300 0.218 0.000 1.009 140 R CA 0.418 56.596 56.100 0.131 0.000 1.063 140 R CB -0.271 30.084 30.300 0.091 0.000 0.945 140 R HN 0.435 nan 8.270 nan 0.000 0.414 141 I N 2.543 123.203 120.570 0.150 0.000 2.433 141 I HA 0.215 4.383 4.170 -0.002 0.000 0.292 141 I C 0.036 176.182 176.117 0.048 0.000 1.001 141 I CA -0.756 60.601 61.300 0.095 0.000 1.119 141 I CB 2.037 40.059 38.000 0.038 0.000 1.289 141 I HN 0.651 nan 8.210 nan 0.000 0.438 142 E N 4.017 124.242 120.200 0.042 0.000 2.202 142 E HA 0.419 4.767 4.350 -0.002 0.000 0.272 142 E C -0.655 175.927 176.600 -0.029 0.000 0.951 142 E CA -0.652 55.769 56.400 0.035 0.000 0.813 142 E CB 2.050 31.809 29.700 0.098 0.000 1.151 142 E HN 0.640 nan 8.360 nan 0.000 0.398 143 S N 1.375 117.076 115.700 0.001 0.000 2.687 143 S HA 0.190 4.659 4.470 -0.002 0.000 0.283 143 S C 0.597 175.196 174.600 -0.002 0.000 1.170 143 S CA -0.707 57.495 58.200 0.002 0.000 1.008 143 S CB 1.127 64.361 63.200 0.057 0.000 1.026 143 S HN 0.481 nan 8.310 nan 0.000 0.541 144 L N 0.824 122.049 121.223 0.003 0.000 2.240 144 L HA 0.286 4.624 4.340 -0.002 0.000 0.211 144 L C 0.521 177.424 176.870 0.055 0.000 1.106 144 L CA 0.779 55.602 54.840 -0.028 0.000 0.793 144 L CB -1.068 40.948 42.059 -0.072 0.000 0.927 144 L HN 0.810 nan 8.230 nan 0.000 0.446 145 Y N 0.542 120.858 120.300 0.026 0.000 2.721 145 Y HA 0.347 4.895 4.550 -0.002 0.000 0.329 145 Y C 1.488 177.395 175.900 0.011 0.000 1.211 145 Y CA 0.889 59.009 58.100 0.033 0.000 1.512 145 Y CB 0.219 38.698 38.460 0.031 0.000 1.249 145 Y HN 0.350 nan 8.280 nan 0.000 0.549 146 G N 3.633 112.164 108.800 -0.450 0.000 2.179 146 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.260 146 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.260 146 G C 0.154 174.981 174.900 -0.121 0.000 0.977 146 G CA 0.053 45.000 45.100 -0.255 0.000 0.641 146 G HN 0.477 nan 8.290 nan 0.000 0.533 147 K N 0.384 120.720 120.400 -0.106 0.000 2.090 147 K HA 0.520 4.839 4.320 -0.002 0.000 0.250 147 K C 0.330 176.852 176.600 -0.130 0.000 1.004 147 K CA -0.386 55.857 56.287 -0.074 0.000 0.919 147 K CB 0.877 33.346 32.500 -0.051 0.000 1.045 147 K HN 0.278 nan 8.250 nan 0.000 0.471 148 K N 0.972 121.302 120.400 -0.117 0.000 2.240 148 K HA 0.323 4.642 4.320 -0.002 0.000 0.271 148 K C -0.676 175.818 176.600 -0.177 0.000 1.018 148 K CA -0.543 55.595 56.287 -0.249 0.000 0.874 148 K CB 1.334 33.721 32.500 -0.188 0.000 1.098 148 K HN 0.141 nan 8.250 nan 0.000 0.458 149 V N 2.252 122.029 119.914 -0.228 0.000 2.398 149 V HA 0.465 4.584 4.120 -0.002 0.000 0.286 149 V C 0.364 176.429 176.094 -0.049 0.000 1.026 149 V CA -0.876 61.360 62.300 -0.107 0.000 0.868 149 V CB 1.658 33.416 31.823 -0.108 0.000 0.982 149 V HN 0.909 nan 8.190 nan 0.000 0.443 150 G N 5.072 113.911 108.800 0.065 0.000 2.370 150 G HA2 0.716 4.674 3.960 -0.002 0.000 0.317 150 G HA3 0.716 4.674 3.960 -0.002 0.000 0.317 150 G C -0.822 174.156 174.900 0.131 0.000 1.162 150 G CA -0.466 44.733 45.100 0.165 0.000 0.922 150 G HN 0.624 nan 8.290 nan 0.000 0.454 151 I N 2.392 123.067 120.570 0.174 0.000 2.354 151 I HA 0.291 4.459 4.170 -0.002 0.000 0.292 151 I C -0.216 176.038 176.117 0.229 0.000 0.989 151 I CA -0.609 60.786 61.300 0.158 0.000 1.188 151 I CB 1.959 40.035 38.000 0.126 0.000 1.342 151 I HN 0.111 nan 8.210 nan 0.000 0.457 152 L N 6.361 127.701 121.223 0.195 0.000 2.262 152 L HA 0.656 4.995 4.340 -0.002 0.000 0.288 152 L C 0.348 177.345 176.870 0.211 0.000 1.035 152 L CA -0.436 54.566 54.840 0.270 0.000 0.820 152 L CB 1.008 43.211 42.059 0.241 0.000 1.204 152 L HN 0.925 nan 8.230 nan 0.000 0.424 153 G N 3.978 112.898 108.800 0.201 0.000 3.445 153 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.686 153 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.686 153 G C -0.930 174.033 174.900 0.104 0.000 1.113 153 G CA -0.824 44.341 45.100 0.108 0.000 0.974 153 G HN 0.495 nan 8.290 nan 0.000 0.492 154 M N 3.285 122.938 119.600 0.089 0.000 3.109 154 M HA 0.515 4.993 4.480 -0.002 0.000 0.274 154 M C 0.950 177.257 176.300 0.011 0.000 1.171 154 M CA -0.109 55.211 55.300 0.034 0.000 0.856 154 M CB -0.001 32.589 32.600 -0.016 0.000 1.335 154 M HN 0.981 nan 8.290 nan 0.000 0.531 155 G N -0.409 108.408 108.800 0.029 0.000 2.574 155 G HA2 0.549 4.508 3.960 -0.002 0.000 0.248 155 G HA3 0.549 4.508 3.960 -0.002 0.000 0.248 155 G C 0.816 175.727 174.900 0.018 0.000 1.422 155 G CA -0.035 45.087 45.100 0.037 0.000 1.051 155 G HN 0.526 nan 8.290 nan 0.000 0.560 156 A N -0.758 122.078 122.820 0.027 0.000 1.892 156 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 156 A C 2.387 179.975 177.584 0.006 0.000 1.188 156 A CA 1.849 53.895 52.037 0.014 0.000 0.631 156 A CB -0.588 18.426 19.000 0.023 0.000 0.822 156 A HN 0.496 nan 8.150 nan 0.000 0.447 157 I N -0.684 119.892 120.570 0.011 0.000 2.286 157 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 157 I C 2.716 178.831 176.117 -0.004 0.000 1.104 157 I CA 0.995 62.297 61.300 0.003 0.000 1.397 157 I CB -0.676 37.326 38.000 0.003 0.000 1.072 157 I HN 0.399 nan 8.210 nan 0.000 0.417 158 G N 1.144 109.945 108.800 0.002 0.000 2.422 158 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.218 158 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.218 158 G C 1.724 176.606 174.900 -0.029 0.000 1.146 158 G CA 0.612 45.711 45.100 -0.003 0.000 0.769 158 G HN 0.338 nan 8.290 nan 0.000 0.547 159 K N 0.570 120.946 120.400 -0.039 0.000 2.097 159 K HA 0.141 4.459 4.320 -0.002 0.000 0.205 159 K C 2.869 179.445 176.600 -0.039 0.000 1.050 159 K CA 0.855 57.107 56.287 -0.058 0.000 0.938 159 K CB -0.143 32.324 32.500 -0.056 0.000 0.718 159 K HN 0.264 nan 8.250 nan 0.000 0.442 160 A N 1.328 124.133 122.820 -0.024 0.000 1.969 160 A HA -0.084 4.234 4.320 -0.002 0.000 0.218 160 A C 2.065 179.639 177.584 -0.016 0.000 1.169 160 A CA 1.059 53.087 52.037 -0.015 0.000 0.635 160 A CB -0.452 18.543 19.000 -0.007 0.000 0.810 160 A HN 0.147 nan 8.150 nan 0.000 0.445 161 I N -0.458 120.098 120.570 -0.024 0.000 2.233 161 I HA -0.205 3.963 4.170 -0.002 0.000 0.243 161 I C 2.982 179.076 176.117 -0.038 0.000 1.093 161 I CA 0.897 62.175 61.300 -0.037 0.000 1.380 161 I CB -0.376 37.599 38.000 -0.042 0.000 1.067 161 I HN 0.334 nan 8.210 nan 0.000 0.413 162 A N 1.186 123.984 122.820 -0.037 0.000 1.883 162 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 162 A C 2.391 179.963 177.584 -0.021 0.000 1.186 162 A CA 1.686 53.699 52.037 -0.039 0.000 0.624 162 A CB -0.639 18.324 19.000 -0.061 0.000 0.822 162 A HN 0.333 nan 8.150 nan 0.000 0.444 163 R N -0.921 119.569 120.500 -0.016 0.000 2.096 163 R HA -0.070 4.269 4.340 -0.002 0.000 0.235 163 R C 2.402 178.721 176.300 0.033 0.000 1.127 163 R CA 1.458 57.559 56.100 0.001 0.000 0.968 163 R CB -0.277 30.021 30.300 -0.004 0.000 0.861 163 R HN 0.491 nan 8.270 nan 0.000 0.440 164 R N 0.434 120.958 120.500 0.040 0.000 2.115 164 R HA 0.002 4.340 4.340 -0.002 0.000 0.226 164 R C 2.199 178.615 176.300 0.194 0.000 1.100 164 R CA 0.867 57.027 56.100 0.100 0.000 0.980 164 R CB -0.135 30.200 30.300 0.059 0.000 0.875 164 R HN 0.198 nan 8.270 nan 0.000 0.445 165 L N 0.376 121.649 121.223 0.083 0.000 2.240 165 L HA -0.114 4.225 4.340 -0.002 0.000 0.211 165 L C 2.054 179.032 176.870 0.180 0.000 1.106 165 L CA 0.355 55.250 54.840 0.092 0.000 0.793 165 L CB -0.293 41.730 42.059 -0.060 0.000 0.927 165 L HN 0.139 nan 8.230 nan 0.000 0.446 166 I N 1.044 121.672 120.570 0.096 0.000 2.087 166 I HA -0.234 3.934 4.170 -0.002 0.000 0.240 166 I C -0.043 176.111 176.117 0.061 0.000 1.054 166 I CA 1.984 63.314 61.300 0.050 0.000 1.311 166 I CB -2.568 35.444 38.000 0.020 0.000 1.024 166 I HN 0.263 nan 8.210 nan 0.000 0.402 167 P HA -0.158 nan 4.420 nan 0.000 0.231 167 P C 1.499 178.745 177.300 -0.091 0.000 1.158 167 P CA 1.239 64.316 63.100 -0.039 0.000 0.763 167 P CB -0.332 31.301 31.700 -0.112 0.000 0.805 168 F N 0.060 120.006 119.950 -0.007 0.000 2.797 168 F HA 0.326 4.851 4.527 -0.002 0.000 0.302 168 F C 1.726 177.513 175.800 -0.023 0.000 1.130 168 F CA 0.696 58.708 58.000 0.020 0.000 1.387 168 F CB -0.539 38.449 39.000 -0.021 0.000 1.107 168 F HN 0.013 nan 8.300 nan 0.000 0.577 169 G N 1.416 110.218 108.800 0.003 0.000 2.198 169 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.257 169 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.257 169 G C 0.083 174.757 174.900 -0.376 0.000 1.042 169 G CA 0.205 45.099 45.100 -0.343 0.000 0.791 169 G HN 0.463 nan 8.290 nan 0.000 0.502 170 V N -3.813 115.998 119.914 -0.172 0.000 3.109 170 V HA 0.884 5.003 4.120 -0.002 0.000 0.317 170 V C 0.309 176.290 176.094 -0.188 0.000 1.074 170 V CA -1.392 60.800 62.300 -0.180 0.000 1.033 170 V CB 1.596 33.339 31.823 -0.133 0.000 1.111 170 V HN 0.259 nan 8.190 nan 0.000 0.458 171 K N 2.216 122.475 120.400 -0.236 0.000 2.235 171 K HA 0.634 4.953 4.320 -0.002 0.000 0.266 171 K C -1.163 175.192 176.600 -0.410 0.000 0.980 171 K CA -0.425 55.688 56.287 -0.289 0.000 0.849 171 K CB 1.755 34.058 32.500 -0.328 0.000 1.098 171 K HN 0.602 nan 8.250 nan 0.000 0.445 172 L N 4.067 125.123 121.223 -0.278 0.000 2.307 172 L HA 0.433 4.771 4.340 -0.002 0.000 0.282 172 L C -0.877 175.949 176.870 -0.072 0.000 1.051 172 L CA -0.836 53.891 54.840 -0.190 0.000 0.804 172 L CB 0.312 42.346 42.059 -0.042 0.000 1.197 172 L HN 0.469 nan 8.230 nan 0.000 0.431 173 Y N 2.344 122.705 120.300 0.101 0.000 2.536 173 Y HA 0.623 5.171 4.550 -0.002 0.000 0.347 173 Y C -0.359 175.673 175.900 0.221 0.000 1.000 173 Y CA -1.507 56.667 58.100 0.124 0.000 1.051 173 Y CB 1.862 40.349 38.460 0.045 0.000 1.259 173 Y HN 0.473 nan 8.280 nan 0.000 0.468 174 Y N -0.696 119.731 120.300 0.213 0.000 2.641 174 Y HA 0.652 5.201 4.550 -0.002 0.000 0.333 174 Y C -2.345 173.668 175.900 0.187 0.000 1.174 174 Y CA -1.981 56.225 58.100 0.176 0.000 1.057 174 Y CB 1.584 40.132 38.460 0.146 0.000 1.322 174 Y HN 0.695 nan 8.280 nan 0.000 0.457 175 W N 2.656 123.854 121.300 -0.169 0.000 3.127 175 W HA 0.764 5.423 4.660 -0.002 0.000 0.330 175 W C -1.745 174.830 176.519 0.093 0.000 1.187 175 W CA -0.623 56.571 57.345 -0.252 0.000 1.198 175 W CB 2.405 31.741 29.460 -0.208 0.000 1.408 175 W HN 0.840 nan 8.180 nan 0.000 0.529 176 S N 3.243 118.264 115.700 -1.131 0.000 2.547 176 S HA 0.367 4.836 4.470 -0.002 0.000 0.270 176 S C 0.352 174.172 174.600 -1.301 0.000 1.150 176 S CA -0.605 57.032 58.200 -0.938 0.000 0.850 176 S CB 1.534 64.644 63.200 -0.151 0.000 1.118 176 S HN 0.574 nan 8.310 nan 0.000 0.461 177 R N 1.312 121.218 120.500 -0.989 0.000 2.080 177 R HA 0.077 4.416 4.340 -0.002 0.000 0.236 177 R C 0.317 176.301 176.300 -0.526 0.000 1.137 177 R CA 1.685 57.370 56.100 -0.691 0.000 0.943 177 R CB -0.344 29.602 30.300 -0.591 0.000 0.846 177 R HN 0.606 nan 8.270 nan 0.000 0.431 178 H N 0.361 119.307 119.070 -0.207 0.000 2.597 178 H HA 0.226 4.780 4.556 -0.002 0.000 0.303 178 H C -0.192 175.049 175.328 -0.144 0.000 1.057 178 H CA -0.579 55.385 56.048 -0.140 0.000 1.261 178 H CB 0.672 30.383 29.762 -0.084 0.000 1.397 178 H HN 0.063 nan 8.280 nan 0.000 0.461 179 R N 2.492 122.937 120.500 -0.093 0.000 2.491 179 R HA 0.080 4.419 4.340 -0.002 0.000 0.283 179 R C -0.695 175.606 176.300 0.002 0.000 1.072 179 R CA -0.316 55.703 56.100 -0.134 0.000 1.048 179 R CB 0.402 30.423 30.300 -0.466 0.000 0.983 179 R HN 0.325 nan 8.270 nan 0.000 0.450 180 K N 3.651 124.124 120.400 0.123 0.000 2.414 180 K HA 0.169 4.487 4.320 -0.002 0.000 0.251 180 K C 0.449 177.079 176.600 0.051 0.000 1.037 180 K CA -0.306 56.008 56.287 0.045 0.000 0.980 180 K CB 1.831 34.320 32.500 -0.018 0.000 1.280 180 K HN 0.394 nan 8.250 nan 0.000 0.451 181 V N 1.643 121.570 119.914 0.022 0.000 2.591 181 V HA -0.199 3.920 4.120 -0.002 0.000 0.249 181 V C 1.629 177.730 176.094 0.011 0.000 1.053 181 V CA 1.398 63.716 62.300 0.029 0.000 1.068 181 V CB -0.461 31.367 31.823 0.008 0.000 0.689 181 V HN 0.781 nan 8.190 nan 0.000 0.462 182 N N 0.672 119.367 118.700 -0.007 0.000 2.573 182 N HA -0.089 4.650 4.740 -0.002 0.000 0.187 182 N C 1.310 176.804 175.510 -0.027 0.000 1.107 182 N CA 1.148 54.189 53.050 -0.015 0.000 0.918 182 N CB 0.178 38.654 38.487 -0.019 0.000 0.966 182 N HN 0.454 nan 8.380 nan 0.000 0.448 183 V N 0.252 120.141 119.914 -0.042 0.000 3.151 183 V HA 0.028 4.147 4.120 -0.002 0.000 0.241 183 V C 2.072 178.118 176.094 -0.079 0.000 1.173 183 V CA 0.208 62.462 62.300 -0.078 0.000 1.154 183 V CB -0.146 31.594 31.823 -0.138 0.000 0.898 183 V HN 0.048 nan 8.190 nan 0.000 0.473 184 E N 1.615 121.786 120.200 -0.049 0.000 2.055 184 E HA -0.369 3.980 4.350 -0.002 0.000 0.209 184 E C 2.070 178.689 176.600 0.032 0.000 1.036 184 E CA 2.373 58.787 56.400 0.023 0.000 0.849 184 E CB -0.192 29.596 29.700 0.147 0.000 0.767 184 E HN 0.691 nan 8.360 nan 0.000 0.461 185 K N 1.149 121.568 120.400 0.033 0.000 2.097 185 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 185 K C 1.913 178.519 176.600 0.010 0.000 1.050 185 K CA 1.813 58.117 56.287 0.028 0.000 0.938 185 K CB -0.196 32.320 32.500 0.026 0.000 0.718 185 K HN 0.130 nan 8.250 nan 0.000 0.442 186 E N 0.804 121.002 120.200 -0.005 0.000 2.085 186 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 186 E C 1.443 178.034 176.600 -0.016 0.000 0.994 186 E CA 1.408 57.801 56.400 -0.012 0.000 0.801 186 E CB 0.011 29.698 29.700 -0.022 0.000 0.743 186 E HN 0.498 nan 8.360 nan 0.000 0.453 187 L N 0.002 121.210 121.223 -0.026 0.000 2.640 187 L HA 0.156 4.494 4.340 -0.002 0.000 0.230 187 L C 0.177 177.041 176.870 -0.011 0.000 1.123 187 L CA -0.204 54.620 54.840 -0.028 0.000 0.900 187 L CB 0.315 42.340 42.059 -0.057 0.000 1.146 187 L HN -0.040 nan 8.230 nan 0.000 0.484 188 K N 1.080 121.485 120.400 0.008 0.000 3.393 188 K HA -0.160 4.158 4.320 -0.002 0.000 0.272 188 K C -0.155 176.478 176.600 0.055 0.000 1.004 188 K CA 0.780 57.086 56.287 0.032 0.000 0.764 188 K CB -1.346 31.164 32.500 0.016 0.000 1.373 188 K HN 0.361 nan 8.250 nan 0.000 0.458 189 A N 1.877 124.749 122.820 0.087 0.000 2.291 189 A HA 0.524 4.842 4.320 -0.002 0.000 0.311 189 A C 0.148 177.937 177.584 0.341 0.000 1.224 189 A CA -0.696 51.446 52.037 0.176 0.000 0.821 189 A CB 0.679 19.719 19.000 0.066 0.000 1.172 189 A HN 0.321 nan 8.150 nan 0.000 0.494 190 R N 1.661 122.384 120.500 0.372 0.000 2.316 190 R HA 0.164 4.502 4.340 -0.002 0.000 0.314 190 R C -0.781 175.706 176.300 0.311 0.000 1.069 190 R CA -0.164 56.137 56.100 0.336 0.000 0.959 190 R CB 0.549 31.025 30.300 0.294 0.000 0.987 190 R HN 0.747 nan 8.270 nan 0.000 0.446 191 Y N 4.290 124.665 120.300 0.124 0.000 2.411 191 Y HA 0.165 4.714 4.550 -0.003 0.000 0.333 191 Y C -0.184 175.647 175.900 -0.116 0.000 1.186 191 Y CA 0.502 58.488 58.100 -0.190 0.000 1.381 191 Y CB 0.562 38.920 38.460 -0.168 0.000 1.273 191 Y HN 0.497 nan 8.280 nan 0.000 0.546 192 M N 4.032 122.994 119.600 -1.063 0.000 2.644 192 M HA 0.237 4.716 4.480 -0.002 0.000 0.273 192 M C -1.403 174.470 176.300 -0.711 0.000 1.253 192 M CA -0.950 53.922 55.300 -0.714 0.000 0.852 192 M CB 2.042 34.394 32.600 -0.414 0.000 1.708 192 M HN 0.511 nan 8.290 nan 0.000 0.471 193 D N 1.134 121.278 120.400 -0.427 0.000 2.341 193 D HA 0.289 4.927 4.640 -0.002 0.000 0.245 193 D C 1.114 177.138 176.300 -0.460 0.000 1.106 193 D CA -0.025 53.752 54.000 -0.371 0.000 0.905 193 D CB 1.423 42.081 40.800 -0.237 0.000 1.202 193 D HN 0.513 nan 8.370 nan 0.000 0.426 194 I N 1.044 121.161 120.570 -0.755 0.000 2.094 194 I HA -0.374 3.795 4.170 -0.002 0.000 0.236 194 I C 1.821 177.736 176.117 -0.338 0.000 1.016 194 I CA 1.485 62.418 61.300 -0.612 0.000 1.294 194 I CB -0.230 37.312 38.000 -0.763 0.000 1.006 194 I HN 0.385 nan 8.210 nan 0.000 0.397 195 D N 0.119 120.341 120.400 -0.297 0.000 2.158 195 D HA -0.240 4.398 4.640 -0.002 0.000 0.197 195 D C 2.020 178.215 176.300 -0.174 0.000 0.995 195 D CA 1.511 55.390 54.000 -0.201 0.000 0.846 195 D CB -0.302 40.394 40.800 -0.173 0.000 0.941 195 D HN 0.518 nan 8.370 nan 0.000 0.456 196 E N 0.622 120.704 120.200 -0.198 0.000 2.077 196 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 196 E C 2.364 178.848 176.600 -0.194 0.000 0.989 196 E CA 0.352 56.640 56.400 -0.187 0.000 0.800 196 E CB -0.078 29.497 29.700 -0.209 0.000 0.746 196 E HN 0.216 nan 8.360 nan 0.000 0.452 197 L N 0.569 121.673 121.223 -0.198 0.000 2.056 197 L HA -0.162 4.176 4.340 -0.002 0.000 0.207 197 L C 2.300 179.136 176.870 -0.056 0.000 1.078 197 L CA 1.041 55.802 54.840 -0.132 0.000 0.749 197 L CB -0.140 41.869 42.059 -0.082 0.000 0.901 197 L HN 0.218 nan 8.230 nan 0.000 0.433 198 L N -0.258 120.917 121.223 -0.080 0.000 2.079 198 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 198 L C 2.515 179.359 176.870 -0.043 0.000 1.081 198 L CA 1.556 56.363 54.840 -0.054 0.000 0.752 198 L CB -0.605 41.404 42.059 -0.083 0.000 0.896 198 L HN 0.360 nan 8.230 nan 0.000 0.433 199 E N 0.122 120.283 120.200 -0.065 0.000 2.072 199 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 199 E C 1.980 178.563 176.600 -0.029 0.000 0.982 199 E CA 0.847 57.215 56.400 -0.054 0.000 0.803 199 E CB 0.054 29.711 29.700 -0.072 0.000 0.755 199 E HN 0.438 nan 8.360 nan 0.000 0.453 200 K N 0.568 120.944 120.400 -0.040 0.000 2.400 200 K HA 0.125 4.444 4.320 -0.002 0.000 0.194 200 K C 0.472 177.180 176.600 0.179 0.000 1.033 200 K CA -0.003 56.287 56.287 0.006 0.000 1.021 200 K CB 0.527 32.928 32.500 -0.165 0.000 0.808 200 K HN -0.114 nan 8.250 nan 0.000 0.505 201 S N 1.245 117.046 115.700 0.169 0.000 2.586 201 S HA 0.087 4.556 4.470 -0.002 0.000 0.274 201 S C 0.312 174.979 174.600 0.112 0.000 1.281 201 S CA -0.656 57.668 58.200 0.207 0.000 1.035 201 S CB 1.239 64.547 63.200 0.180 0.000 0.962 201 S HN 0.113 nan 8.310 nan 0.000 0.512 202 D N 0.800 121.257 120.400 0.094 0.000 2.277 202 D HA 0.223 4.862 4.640 -0.002 0.000 0.209 202 D C 0.137 176.530 176.300 0.154 0.000 0.970 202 D CA 0.914 54.976 54.000 0.103 0.000 0.874 202 D CB 0.383 41.241 40.800 0.097 0.000 0.982 202 D HN 0.377 nan 8.370 nan 0.000 0.504 203 I N 0.902 121.535 120.570 0.106 0.000 2.533 203 I HA 0.234 4.403 4.170 -0.002 0.000 0.290 203 I C -0.915 175.238 176.117 0.060 0.000 1.056 203 I CA -0.812 60.549 61.300 0.103 0.000 1.057 203 I CB 3.177 41.182 38.000 0.009 0.000 1.240 203 I HN -0.409 nan 8.210 nan 0.000 0.423 204 V N 6.375 126.326 119.914 0.062 0.000 2.487 204 V HA 0.484 4.602 4.120 -0.002 0.000 0.298 204 V C -0.311 175.803 176.094 0.032 0.000 1.028 204 V CA -0.588 61.742 62.300 0.050 0.000 0.860 204 V CB 2.038 33.888 31.823 0.044 0.000 0.991 204 V HN 0.377 nan 8.190 nan 0.000 0.427 205 I N 5.649 126.235 120.570 0.027 0.000 2.404 205 I HA 0.458 4.627 4.170 -0.002 0.000 0.293 205 I C -0.200 175.935 176.117 0.029 0.000 0.992 205 I CA -0.768 60.536 61.300 0.007 0.000 1.149 205 I CB 1.719 39.711 38.000 -0.012 0.000 1.315 205 I HN 0.402 nan 8.210 nan 0.000 0.446 206 L N 5.586 126.816 121.223 0.012 0.000 2.264 206 L HA 0.563 4.901 4.340 -0.002 0.000 0.287 206 L C 0.548 177.425 176.870 0.011 0.000 1.039 206 L CA -0.339 54.516 54.840 0.025 0.000 0.829 206 L CB 1.210 43.276 42.059 0.012 0.000 1.211 206 L HN 0.757 nan 8.230 nan 0.000 0.427 207 A N 5.552 128.394 122.820 0.037 0.000 2.812 207 A HA 0.555 4.873 4.320 -0.002 0.000 0.294 207 A C -0.226 177.381 177.584 0.038 0.000 1.014 207 A CA -0.293 51.759 52.037 0.024 0.000 1.024 207 A CB 0.146 19.162 19.000 0.026 0.000 1.162 207 A HN 0.598 nan 8.150 nan 0.000 0.511 208 L N 1.412 122.660 121.223 0.043 0.000 2.334 208 L HA 0.507 4.846 4.340 -0.002 0.000 0.275 208 L C -2.040 174.834 176.870 0.006 0.000 1.036 208 L CA -2.210 52.663 54.840 0.054 0.000 0.807 208 L CB 1.976 44.098 42.059 0.104 0.000 1.231 208 L HN 0.228 nan 8.230 nan 0.000 0.438 209 P HA 0.131 nan 4.420 nan 0.000 0.277 209 P C -1.058 176.217 177.300 -0.042 0.000 1.240 209 P CA -0.607 62.419 63.100 -0.124 0.000 0.798 209 P CB 1.531 33.111 31.700 -0.199 0.000 0.979 210 L N 2.881 124.069 121.223 -0.059 0.000 2.260 210 L HA 0.415 4.754 4.340 -0.002 0.000 0.289 210 L C 0.245 177.149 176.870 0.057 0.000 1.057 210 L CA 0.620 55.479 54.840 0.033 0.000 0.811 210 L CB -0.049 42.041 42.059 0.051 0.000 1.184 210 L HN 0.657 nan 8.230 nan 0.000 0.429 211 T N 0.800 115.416 114.554 0.103 0.000 2.804 211 T HA 0.464 4.813 4.350 -0.002 0.000 0.290 211 T C 1.037 175.810 174.700 0.122 0.000 1.099 211 T CA -0.781 61.385 62.100 0.109 0.000 1.011 211 T CB 1.043 69.983 68.868 0.119 0.000 1.291 211 T HN 0.517 nan 8.240 nan 0.000 0.523 212 R N 0.074 120.627 120.500 0.088 0.000 2.152 212 R HA -0.015 4.323 4.340 -0.002 0.000 0.232 212 R C 1.090 177.453 176.300 0.105 0.000 1.117 212 R CA 1.518 57.659 56.100 0.069 0.000 0.981 212 R CB -0.186 30.132 30.300 0.030 0.000 0.870 212 R HN 0.615 nan 8.270 nan 0.000 0.451 213 D N -0.979 119.487 120.400 0.110 0.000 2.348 213 D HA -0.047 4.591 4.640 -0.002 0.000 0.211 213 D C 1.401 177.783 176.300 0.137 0.000 0.998 213 D CA 1.240 55.309 54.000 0.116 0.000 0.873 213 D CB 0.469 41.337 40.800 0.112 0.000 0.925 213 D HN 0.340 nan 8.370 nan 0.000 0.524 214 T N -2.903 111.743 114.554 0.155 0.000 3.010 214 T HA 0.003 4.351 4.350 -0.002 0.000 0.257 214 T C 0.705 175.497 174.700 0.154 0.000 1.020 214 T CA -0.571 61.616 62.100 0.146 0.000 0.938 214 T CB -0.437 68.514 68.868 0.139 0.000 1.049 214 T HN -0.044 nan 8.240 nan 0.000 0.522 215 Y N 3.823 124.167 120.300 0.072 0.000 2.721 215 Y HA 0.042 4.590 4.550 -0.003 0.000 0.329 215 Y C 0.918 176.917 175.900 0.165 0.000 1.211 215 Y CA 0.148 58.302 58.100 0.091 0.000 1.512 215 Y CB -0.749 37.724 38.460 0.022 0.000 1.249 215 Y HN 0.497 nan 8.280 nan 0.000 0.549 216 H N 4.540 123.270 119.070 -0.567 0.000 2.741 216 H HA -0.304 4.250 4.556 -0.003 0.000 0.305 216 H C 1.610 176.829 175.328 -0.182 0.000 1.169 216 H CA 0.717 56.510 56.048 -0.426 0.000 1.144 216 H CB -0.774 28.685 29.762 -0.505 0.000 1.397 216 H HN 0.865 nan 8.280 nan 0.000 0.409 217 I N 0.358 120.910 120.570 -0.029 0.000 2.423 217 I HA -0.181 3.987 4.170 -0.002 0.000 0.254 217 I C 0.915 176.982 176.117 -0.084 0.000 1.151 217 I CA 1.161 62.440 61.300 -0.035 0.000 1.421 217 I CB 0.128 38.122 38.000 -0.011 0.000 1.079 217 I HN 0.181 nan 8.210 nan 0.000 0.431 218 I N 3.023 123.524 120.570 -0.115 0.000 2.318 218 I HA 0.113 4.282 4.170 -0.002 0.000 0.285 218 I C -0.126 175.882 176.117 -0.183 0.000 1.127 218 I CA -0.307 60.910 61.300 -0.139 0.000 1.243 218 I CB -1.331 36.586 38.000 -0.137 0.000 1.498 218 I HN 0.290 nan 8.210 nan 0.000 0.535 219 N N 3.001 121.621 118.700 -0.134 0.000 2.327 219 N HA 0.029 4.767 4.740 -0.002 0.000 0.257 219 N C 0.992 176.428 175.510 -0.122 0.000 1.281 219 N CA -0.521 52.458 53.050 -0.119 0.000 0.942 219 N CB 0.713 39.176 38.487 -0.041 0.000 1.199 219 N HN 0.384 nan 8.380 nan 0.000 0.532 220 E N -0.710 119.432 120.200 -0.096 0.000 2.097 220 E HA -0.288 4.061 4.350 -0.002 0.000 0.196 220 E C 0.938 177.489 176.600 -0.082 0.000 1.000 220 E CA 1.191 57.537 56.400 -0.091 0.000 0.804 220 E CB 0.037 29.700 29.700 -0.061 0.000 0.740 220 E HN 0.519 nan 8.360 nan 0.000 0.454 221 E N 0.378 120.537 120.200 -0.068 0.000 2.077 221 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 221 E C 2.188 178.741 176.600 -0.079 0.000 0.989 221 E CA 0.949 57.309 56.400 -0.066 0.000 0.800 221 E CB -0.189 29.476 29.700 -0.057 0.000 0.746 221 E HN 0.282 nan 8.360 nan 0.000 0.452 222 R N 0.158 120.604 120.500 -0.090 0.000 2.115 222 R HA -0.032 4.307 4.340 -0.002 0.000 0.226 222 R C 2.461 178.700 176.300 -0.102 0.000 1.100 222 R CA 0.625 56.666 56.100 -0.098 0.000 0.980 222 R CB -0.197 30.037 30.300 -0.109 0.000 0.875 222 R HN -0.011 nan 8.270 nan 0.000 0.445 223 V N 1.468 121.313 119.914 -0.114 0.000 2.392 223 V HA -0.287 3.831 4.120 -0.002 0.000 0.249 223 V C 1.993 178.024 176.094 -0.106 0.000 1.059 223 V CA 1.760 63.985 62.300 -0.125 0.000 1.051 223 V CB -0.334 31.401 31.823 -0.147 0.000 0.658 223 V HN 0.309 nan 8.190 nan 0.000 0.455 224 K N -0.146 120.199 120.400 -0.092 0.000 2.148 224 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 224 K C 2.087 178.642 176.600 -0.075 0.000 1.050 224 K CA 1.065 57.304 56.287 -0.079 0.000 0.942 224 K CB -0.158 32.301 32.500 -0.068 0.000 0.724 224 K HN 0.434 nan 8.250 nan 0.000 0.446 225 K N 0.611 120.966 120.400 -0.076 0.000 2.442 225 K HA -0.034 4.285 4.320 -0.002 0.000 0.198 225 K C 1.169 177.727 176.600 -0.069 0.000 1.042 225 K CA 0.657 56.902 56.287 -0.071 0.000 0.958 225 K CB 0.110 32.564 32.500 -0.077 0.000 0.766 225 K HN 0.144 nan 8.250 nan 0.000 0.474 226 L N 1.173 122.350 121.223 -0.077 0.000 2.791 226 L HA 0.134 4.472 4.340 -0.002 0.000 0.239 226 L C 0.444 177.260 176.870 -0.091 0.000 1.203 226 L CA -0.282 54.512 54.840 -0.076 0.000 1.002 226 L CB -0.098 41.915 42.059 -0.077 0.000 1.295 226 L HN 0.163 nan 8.230 nan 0.000 0.504 227 E N 0.900 121.048 120.200 -0.086 0.000 2.415 227 E HA 0.149 4.497 4.350 -0.002 0.000 0.263 227 E C 1.153 177.693 176.600 -0.100 0.000 0.995 227 E CA 0.777 57.121 56.400 -0.092 0.000 0.915 227 E CB 0.514 30.169 29.700 -0.075 0.000 0.951 227 E HN 0.359 nan 8.360 nan 0.000 0.449 228 G N 3.644 112.366 108.800 -0.130 0.000 2.148 228 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.254 228 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.254 228 G C -0.067 174.701 174.900 -0.221 0.000 0.981 228 G CA 0.758 45.765 45.100 -0.154 0.000 0.670 228 G HN 0.526 nan 8.290 nan 0.000 0.528 229 K N -1.424 118.837 120.400 -0.233 0.000 2.331 229 K HA 0.732 5.051 4.320 -0.002 0.000 0.238 229 K C -0.876 175.522 176.600 -0.336 0.000 1.058 229 K CA -1.038 55.109 56.287 -0.233 0.000 0.871 229 K CB 1.220 33.676 32.500 -0.073 0.000 1.292 229 K HN 0.085 nan 8.250 nan 0.000 0.470 230 Y N 0.604 120.891 120.300 -0.021 0.000 2.377 230 Y HA 0.498 5.046 4.550 -0.002 0.000 0.339 230 Y C -0.710 175.185 175.900 -0.008 0.000 1.011 230 Y CA -1.020 57.066 58.100 -0.023 0.000 1.093 230 Y CB 1.403 39.833 38.460 -0.050 0.000 1.201 230 Y HN 0.218 nan 8.280 nan 0.000 0.455 231 L N 3.642 124.973 121.223 0.180 0.000 2.385 231 L HA 0.812 5.151 4.340 -0.002 0.000 0.273 231 L C -1.552 175.386 176.870 0.113 0.000 0.990 231 L CA -0.747 54.187 54.840 0.156 0.000 0.821 231 L CB 1.713 43.889 42.059 0.195 0.000 1.279 231 L HN 0.437 nan 8.230 nan 0.000 0.412 232 V N 4.455 124.377 119.914 0.012 0.000 2.531 232 V HA 0.571 4.689 4.120 -0.002 0.000 0.301 232 V C -0.759 175.271 176.094 -0.108 0.000 1.034 232 V CA -0.670 61.556 62.300 -0.122 0.000 0.865 232 V CB 1.787 33.532 31.823 -0.130 0.000 0.995 232 V HN 0.794 nan 8.190 nan 0.000 0.424 233 N N 3.793 122.366 118.700 -0.211 0.000 2.399 233 N HA 0.538 5.276 4.740 -0.002 0.000 0.280 233 N C -0.234 175.167 175.510 -0.182 0.000 1.008 233 N CA -0.618 52.342 53.050 -0.150 0.000 0.894 233 N CB 1.757 40.179 38.487 -0.110 0.000 1.273 233 N HN 0.631 nan 8.380 nan 0.000 0.486 234 I N 0.655 121.152 120.570 -0.121 0.000 4.225 234 I HA 0.561 4.730 4.170 -0.002 0.000 0.327 234 I C 1.052 177.100 176.117 -0.115 0.000 1.422 234 I CA -0.392 60.837 61.300 -0.119 0.000 1.150 234 I CB 0.733 38.695 38.000 -0.064 0.000 1.192 234 I HN 0.411 nan 8.210 nan 0.000 0.440 235 G N 1.138 109.878 108.800 -0.099 0.000 2.618 235 G HA2 0.379 4.338 3.960 -0.002 0.000 0.222 235 G HA3 0.379 4.338 3.960 -0.002 0.000 0.222 235 G C 0.402 175.244 174.900 -0.096 0.000 1.520 235 G CA -0.047 45.008 45.100 -0.076 0.000 0.930 235 G HN 0.136 nan 8.290 nan 0.000 0.547 236 R N -0.883 119.573 120.500 -0.074 0.000 2.707 236 R HA 0.352 4.690 4.340 -0.002 0.000 0.272 236 R C 1.111 177.384 176.300 -0.045 0.000 1.011 236 R CA -0.084 55.984 56.100 -0.053 0.000 0.893 236 R CB 1.239 31.547 30.300 0.013 0.000 1.233 236 R HN 0.354 nan 8.270 nan 0.000 0.464 237 G N 0.898 109.683 108.800 -0.026 0.000 2.469 237 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.219 237 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.219 237 G C 1.053 175.958 174.900 0.009 0.000 1.150 237 G CA 1.147 46.243 45.100 -0.006 0.000 0.763 237 G HN 0.618 nan 8.290 nan 0.000 0.561 238 A N 0.076 122.934 122.820 0.063 0.000 2.248 238 A HA 0.270 4.589 4.320 -0.002 0.000 0.210 238 A C 2.163 179.729 177.584 -0.029 0.000 1.174 238 A CA 0.501 52.581 52.037 0.071 0.000 0.750 238 A CB -0.269 18.881 19.000 0.250 0.000 0.780 238 A HN 0.391 nan 8.150 nan 0.000 0.478 239 L N -0.427 120.776 121.223 -0.034 0.000 2.478 239 L HA 0.028 4.367 4.340 -0.002 0.000 0.223 239 L C 0.696 177.487 176.870 -0.133 0.000 1.140 239 L CA 0.362 55.174 54.840 -0.046 0.000 0.842 239 L CB -0.213 41.836 42.059 -0.016 0.000 0.953 239 L HN 0.441 nan 8.230 nan 0.000 0.452 240 V N -5.196 114.587 119.914 -0.217 0.000 3.040 240 V HA 0.422 4.541 4.120 -0.002 0.000 0.312 240 V C -0.759 174.938 176.094 -0.661 0.000 1.115 240 V CA -1.091 61.002 62.300 -0.345 0.000 0.998 240 V CB 2.306 33.985 31.823 -0.239 0.000 1.042 240 V HN -0.120 nan 8.190 nan 0.000 0.433 241 D N 1.879 121.823 120.400 -0.760 0.000 2.470 241 D HA 0.116 4.755 4.640 -0.002 0.000 0.226 241 D C 0.956 177.017 176.300 -0.398 0.000 1.196 241 D CA 0.463 53.958 54.000 -0.841 0.000 0.979 241 D CB 1.074 41.573 40.800 -0.501 0.000 1.059 241 D HN 0.899 nan 8.370 nan 0.000 0.515 242 E N 2.931 122.964 120.200 -0.279 0.000 2.118 242 E HA -0.280 4.069 4.350 -0.002 0.000 0.195 242 E C 1.463 178.009 176.600 -0.090 0.000 0.992 242 E CA 1.042 57.357 56.400 -0.141 0.000 0.804 242 E CB 0.303 30.018 29.700 0.026 0.000 0.741 242 E HN 0.156 nan 8.360 nan 0.000 0.458 243 K N 0.484 120.846 120.400 -0.064 0.000 2.057 243 K HA -0.087 4.231 4.320 -0.002 0.000 0.207 243 K C 1.760 178.311 176.600 -0.082 0.000 1.049 243 K CA 1.455 57.715 56.287 -0.045 0.000 0.931 243 K CB -0.426 32.061 32.500 -0.022 0.000 0.714 243 K HN 0.191 nan 8.250 nan 0.000 0.440 244 A N -0.099 122.648 122.820 -0.122 0.000 1.930 244 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 244 A C 2.290 179.768 177.584 -0.177 0.000 1.175 244 A CA 1.605 53.561 52.037 -0.135 0.000 0.627 244 A CB -0.644 18.268 19.000 -0.147 0.000 0.815 244 A HN 0.123 nan 8.150 nan 0.000 0.443 245 V N -0.269 119.497 119.914 -0.246 0.000 2.261 245 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 245 V C 2.777 178.709 176.094 -0.269 0.000 1.047 245 V CA 2.542 64.632 62.300 -0.350 0.000 1.015 245 V CB -1.244 30.198 31.823 -0.635 0.000 0.642 245 V HN 0.603 nan 8.190 nan 0.000 0.446 246 T N -0.652 113.797 114.554 -0.174 0.000 2.665 246 T HA -0.266 4.083 4.350 -0.002 0.000 0.268 246 T C 1.912 176.549 174.700 -0.105 0.000 1.035 246 T CA 1.938 63.995 62.100 -0.073 0.000 1.151 246 T CB -0.267 68.632 68.868 0.051 0.000 0.862 246 T HN 0.420 nan 8.240 nan 0.000 0.438 247 E N 1.058 121.203 120.200 -0.092 0.000 2.085 247 E HA -0.041 4.308 4.350 -0.002 0.000 0.194 247 E C 2.288 178.819 176.600 -0.114 0.000 0.994 247 E CA 1.252 57.602 56.400 -0.082 0.000 0.801 247 E CB -0.580 29.080 29.700 -0.068 0.000 0.743 247 E HN 0.466 nan 8.360 nan 0.000 0.453 248 A N 0.567 123.304 122.820 -0.137 0.000 1.940 248 A HA -0.179 4.139 4.320 -0.002 0.000 0.219 248 A C 2.143 179.625 177.584 -0.171 0.000 1.176 248 A CA 1.348 53.299 52.037 -0.143 0.000 0.631 248 A CB -0.544 18.362 19.000 -0.156 0.000 0.814 248 A HN 0.259 nan 8.150 nan 0.000 0.446 249 I N 0.732 121.169 120.570 -0.221 0.000 2.133 249 I HA -0.264 3.905 4.170 -0.002 0.000 0.238 249 I C 2.540 178.393 176.117 -0.439 0.000 1.074 249 I CA 2.188 63.299 61.300 -0.316 0.000 1.342 249 I CB -1.196 36.585 38.000 -0.366 0.000 1.053 249 I HN 0.592 nan 8.210 nan 0.000 0.404 250 K N 0.930 121.059 120.400 -0.452 0.000 2.211 250 K HA -0.208 4.111 4.320 -0.002 0.000 0.204 250 K C 1.698 178.249 176.600 -0.080 0.000 1.047 250 K CA 1.450 57.569 56.287 -0.280 0.000 0.935 250 K CB -0.416 32.079 32.500 -0.008 0.000 0.728 250 K HN 0.411 nan 8.250 nan 0.000 0.452 251 Q N 0.045 119.790 119.800 -0.092 0.000 2.425 251 Q HA 0.096 4.434 4.340 -0.002 0.000 0.204 251 Q C 0.603 176.570 176.000 -0.054 0.000 0.933 251 Q CA 0.390 56.163 55.803 -0.051 0.000 0.939 251 Q CB 0.546 29.253 28.738 -0.053 0.000 1.044 251 Q HN 0.681 nan 8.270 nan 0.000 0.513 252 G N 1.286 110.037 108.800 -0.082 0.000 2.143 252 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.248 252 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.248 252 G C 0.661 175.515 174.900 -0.076 0.000 0.991 252 G CA 0.758 45.818 45.100 -0.066 0.000 0.689 252 G HN 0.302 nan 8.290 nan 0.000 0.522 253 K N -1.203 119.142 120.400 -0.091 0.000 2.029 253 K HA 0.254 4.572 4.320 -0.002 0.000 0.205 253 K C 1.166 177.698 176.600 -0.114 0.000 1.042 253 K CA 0.466 56.698 56.287 -0.092 0.000 0.949 253 K CB 0.112 32.559 32.500 -0.088 0.000 0.740 253 K HN 0.291 nan 8.250 nan 0.000 0.442 254 L N 2.549 123.695 121.223 -0.128 0.000 2.361 254 L HA 0.027 4.366 4.340 -0.002 0.000 0.278 254 L C 1.123 177.902 176.870 -0.152 0.000 1.113 254 L CA 0.493 55.248 54.840 -0.142 0.000 0.849 254 L CB 0.852 42.826 42.059 -0.141 0.000 1.155 254 L HN 0.018 nan 8.230 nan 0.000 0.452 255 K N 3.029 123.292 120.400 -0.228 0.000 2.097 255 K HA 0.118 4.437 4.320 -0.002 0.000 0.205 255 K C 0.493 176.992 176.600 -0.169 0.000 1.050 255 K CA 1.035 57.153 56.287 -0.282 0.000 0.938 255 K CB 0.037 32.167 32.500 -0.617 0.000 0.718 255 K HN 0.877 nan 8.250 nan 0.000 0.442 256 G N -1.342 107.390 108.800 -0.112 0.000 2.703 256 G HA2 0.366 4.324 3.960 -0.002 0.000 0.294 256 G HA3 0.366 4.324 3.960 -0.002 0.000 0.294 256 G C -2.428 172.575 174.900 0.173 0.000 1.451 256 G CA -0.600 44.554 45.100 0.090 0.000 0.869 256 G HN 0.079 nan 8.290 nan 0.000 0.516 257 Y N 0.884 121.177 120.300 -0.011 0.000 2.354 257 Y HA 0.720 5.268 4.550 -0.002 0.000 0.330 257 Y C -0.452 175.411 175.900 -0.062 0.000 1.011 257 Y CA -1.039 57.035 58.100 -0.043 0.000 1.099 257 Y CB 1.889 40.312 38.460 -0.062 0.000 1.179 257 Y HN 0.950 nan 8.280 nan 0.000 0.442 258 A N 4.276 126.779 122.820 -0.529 0.000 2.343 258 A HA 0.794 5.112 4.320 -0.002 0.000 0.316 258 A C -0.830 176.273 177.584 -0.803 0.000 1.104 258 A CA -0.473 51.239 52.037 -0.542 0.000 0.768 258 A CB 1.538 20.328 19.000 -0.349 0.000 1.213 258 A HN 0.706 nan 8.150 nan 0.000 0.456 259 T N 0.033 114.171 114.554 -0.694 0.000 2.932 259 T HA 0.433 4.781 4.350 -0.002 0.000 0.318 259 T C -0.596 173.872 174.700 -0.386 0.000 1.265 259 T CA -0.070 61.635 62.100 -0.659 0.000 1.036 259 T CB 1.841 70.125 68.868 -0.972 0.000 1.209 259 T HN 0.626 nan 8.240 nan 0.000 0.484 260 D N 1.600 121.830 120.400 -0.283 0.000 2.407 260 D HA 0.239 4.877 4.640 -0.002 0.000 0.208 260 D C 0.392 176.568 176.300 -0.207 0.000 1.083 260 D CA 0.333 54.281 54.000 -0.087 0.000 0.844 260 D CB 0.486 41.266 40.800 -0.033 0.000 0.967 260 D HN 0.488 nan 8.370 nan 0.000 0.506 261 V N -1.834 117.808 119.914 -0.454 0.000 2.823 261 V HA 0.731 4.850 4.120 -0.002 0.000 0.312 261 V C -0.798 174.971 176.094 -0.541 0.000 1.072 261 V CA -0.986 61.071 62.300 -0.405 0.000 0.937 261 V CB 1.493 33.066 31.823 -0.417 0.000 1.013 261 V HN -0.111 nan 8.190 nan 0.000 0.430 262 F N 0.097 120.054 119.950 0.012 0.000 2.603 262 F HA 0.563 5.088 4.527 -0.003 0.000 0.317 262 F C 1.379 177.237 175.800 0.097 0.000 1.066 262 F CA -0.782 57.265 58.000 0.078 0.000 0.941 262 F CB 2.222 41.285 39.000 0.105 0.000 1.291 262 F HN 0.590 nan 8.300 nan 0.000 0.472 263 E N 0.383 120.759 120.200 0.293 0.000 2.118 263 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 263 E C 0.389 177.117 176.600 0.213 0.000 0.992 263 E CA 1.191 57.723 56.400 0.220 0.000 0.804 263 E CB 0.191 30.011 29.700 0.200 0.000 0.741 263 E HN 0.269 nan 8.360 nan 0.000 0.458 264 K N 1.345 121.881 120.400 0.227 0.000 2.572 264 K HA 0.187 4.506 4.320 -0.002 0.000 0.244 264 K C -1.315 175.381 176.600 0.160 0.000 0.965 264 K CA -0.062 56.323 56.287 0.164 0.000 0.943 264 K CB 1.044 33.614 32.500 0.116 0.000 1.154 264 K HN -0.128 nan 8.250 nan 0.000 0.447 265 E N 3.690 123.987 120.200 0.162 0.000 2.202 265 E HA 0.364 4.713 4.350 -0.002 0.000 0.272 265 E C -2.030 174.624 176.600 0.091 0.000 0.951 265 E CA -2.002 54.486 56.400 0.146 0.000 0.813 265 E CB 1.309 31.146 29.700 0.228 0.000 1.151 265 E HN 0.536 nan 8.360 nan 0.000 0.398 266 P HA 0.175 nan 4.420 nan 0.000 0.276 266 P C -0.901 176.406 177.300 0.010 0.000 1.244 266 P CA -0.438 62.691 63.100 0.048 0.000 0.801 266 P CB 0.840 32.561 31.700 0.034 0.000 1.006 267 V N 3.296 123.180 119.914 -0.050 0.000 2.347 267 V HA 0.278 4.396 4.120 -0.002 0.000 0.280 267 V C 1.461 177.572 176.094 0.027 0.000 1.021 267 V CA -0.390 61.854 62.300 -0.093 0.000 0.847 267 V CB 0.933 32.523 31.823 -0.389 0.000 0.990 267 V HN 0.575 nan 8.190 nan 0.000 0.444 268 R N 2.658 123.179 120.500 0.035 0.000 2.254 268 R HA 0.224 4.562 4.340 -0.002 0.000 0.193 268 R C 0.149 176.534 176.300 0.141 0.000 0.929 268 R CA 0.193 56.358 56.100 0.109 0.000 1.038 268 R CB 0.741 31.073 30.300 0.055 0.000 1.009 268 R HN 0.876 nan 8.270 nan 0.000 0.512 269 E N 0.183 120.337 120.200 -0.077 0.000 2.331 269 E HA 0.376 4.724 4.350 -0.002 0.000 0.275 269 E C -1.289 174.976 176.600 -0.559 0.000 0.895 269 E CA -0.875 55.370 56.400 -0.258 0.000 0.753 269 E CB 2.121 31.753 29.700 -0.114 0.000 1.216 269 E HN -0.069 nan 8.360 nan 0.000 0.434 270 H N 1.063 119.540 119.070 -0.987 0.000 3.121 270 H HA 0.104 4.658 4.556 -0.002 0.000 0.337 270 H C -0.348 174.736 175.328 -0.406 0.000 1.198 270 H CA -0.384 55.203 56.048 -0.767 0.000 1.274 270 H CB 2.165 31.272 29.762 -1.091 0.000 1.954 270 H HN 0.813 nan 8.280 nan 0.000 0.531 271 E N 2.958 123.109 120.200 -0.081 0.000 2.153 271 E HA -0.072 4.276 4.350 -0.002 0.000 0.194 271 E C 1.690 178.532 176.600 0.404 0.000 0.988 271 E CA 0.728 57.214 56.400 0.144 0.000 0.811 271 E CB 0.367 30.134 29.700 0.113 0.000 0.746 271 E HN 0.475 nan 8.360 nan 0.000 0.466 272 L N 0.255 121.839 121.223 0.602 0.000 2.456 272 L HA -0.107 4.232 4.340 -0.002 0.000 0.224 272 L C 1.773 179.022 176.870 0.632 0.000 1.148 272 L CA 0.122 55.325 54.840 0.604 0.000 0.825 272 L CB -0.231 42.096 42.059 0.447 0.000 0.937 272 L HN 0.120 nan 8.230 nan 0.000 0.450 273 F N 1.195 121.313 119.950 0.279 0.000 2.269 273 F HA -0.201 4.325 4.527 -0.002 0.000 0.301 273 F C 2.436 178.309 175.800 0.121 0.000 1.082 273 F CA 1.138 59.243 58.000 0.175 0.000 1.360 273 F CB -0.616 38.462 39.000 0.131 0.000 1.041 273 F HN 0.261 nan 8.300 nan 0.000 0.512 274 K N -0.835 119.707 120.400 0.236 0.000 2.365 274 K HA -0.119 4.199 4.320 -0.002 0.000 0.197 274 K C 0.034 176.580 176.600 -0.089 0.000 1.042 274 K CA 0.755 57.039 56.287 -0.005 0.000 0.987 274 K CB -0.610 31.778 32.500 -0.186 0.000 0.779 274 K HN 0.126 nan 8.250 nan 0.000 0.484 275 Y N 3.255 123.684 120.300 0.215 0.000 2.667 275 Y HA 0.156 4.704 4.550 -0.002 0.000 0.340 275 Y C 0.603 176.642 175.900 0.231 0.000 1.303 275 Y CA -0.445 57.776 58.100 0.201 0.000 1.769 275 Y CB 0.160 38.731 38.460 0.185 0.000 1.804 275 Y HN 0.169 nan 8.280 nan 0.000 0.451 276 E N 0.821 121.215 120.200 0.324 0.000 2.204 276 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 276 E C 1.676 178.496 176.600 0.367 0.000 0.989 276 E CA 0.884 57.501 56.400 0.362 0.000 0.824 276 E CB -0.070 29.857 29.700 0.379 0.000 0.756 276 E HN 0.796 nan 8.360 nan 0.000 0.477 277 W N 1.804 123.111 121.300 0.011 0.000 2.494 277 W HA -0.069 4.590 4.660 -0.003 0.000 0.286 277 W C 0.843 177.349 176.519 -0.022 0.000 1.218 277 W CA 1.066 58.255 57.345 -0.261 0.000 1.313 277 W CB 0.331 29.474 29.460 -0.529 0.000 1.105 277 W HN -0.039 nan 8.180 nan 0.000 0.561 278 E N 0.020 120.389 120.200 0.282 0.000 2.435 278 E HA -0.015 4.333 4.350 -0.002 0.000 0.195 278 E C 0.783 177.467 176.600 0.140 0.000 1.029 278 E CA 0.996 57.510 56.400 0.189 0.000 0.865 278 E CB 0.109 29.927 29.700 0.196 0.000 0.833 278 E HN 0.107 nan 8.360 nan 0.000 0.510 279 T N -3.288 111.376 114.554 0.182 0.000 2.883 279 T HA 0.680 5.029 4.350 -0.002 0.000 0.296 279 T C -0.654 174.044 174.700 -0.003 0.000 1.117 279 T CA -1.034 61.133 62.100 0.113 0.000 1.006 279 T CB 1.866 70.856 68.868 0.203 0.000 1.191 279 T HN -0.230 nan 8.240 nan 0.000 0.508 280 V N 2.063 121.871 119.914 -0.176 0.000 2.524 280 V HA 0.519 4.638 4.120 -0.002 0.000 0.297 280 V C -0.853 175.133 176.094 -0.179 0.000 1.035 280 V CA -0.733 61.349 62.300 -0.363 0.000 0.867 280 V CB 1.249 32.748 31.823 -0.539 0.000 1.004 280 V HN 0.839 nan 8.190 nan 0.000 0.426 281 L N 4.815 126.013 121.223 -0.041 0.000 2.362 281 L HA 0.846 5.185 4.340 -0.002 0.000 0.275 281 L C 0.039 177.012 176.870 0.173 0.000 0.998 281 L CA -0.413 54.500 54.840 0.121 0.000 0.820 281 L CB 2.446 44.680 42.059 0.291 0.000 1.270 281 L HN 0.754 nan 8.230 nan 0.000 0.415 282 T N -1.172 113.547 114.554 0.276 0.000 2.893 282 T HA 0.505 4.853 4.350 -0.002 0.000 0.291 282 T C -2.674 172.300 174.700 0.456 0.000 1.028 282 T CA -2.150 60.185 62.100 0.392 0.000 0.995 282 T CB 2.143 71.352 68.868 0.567 0.000 1.051 282 T HN 0.375 nan 8.240 nan 0.000 0.470 283 P HA 0.136 nan 4.420 nan 0.000 0.226 283 P C 0.062 177.605 177.300 0.405 0.000 1.783 283 P CA 0.116 63.408 63.100 0.321 0.000 0.980 283 P CB -1.308 30.467 31.700 0.125 0.000 1.967 284 H N 1.365 120.608 119.070 0.289 0.000 2.496 284 H HA -0.230 4.325 4.556 -0.002 0.000 0.323 284 H C -0.720 174.679 175.328 0.119 0.000 1.054 284 H CA 0.195 56.335 56.048 0.154 0.000 1.095 284 H CB -1.318 28.529 29.762 0.142 0.000 1.595 284 H HN 0.547 nan 8.280 nan 0.000 0.388 285 Y N -1.228 119.054 120.300 -0.030 0.000 2.742 285 Y HA 0.632 5.181 4.550 -0.003 0.000 0.248 285 Y C 1.121 176.696 175.900 -0.543 0.000 1.132 285 Y CA -0.041 57.950 58.100 -0.181 0.000 1.142 285 Y CB -0.290 38.112 38.460 -0.097 0.000 1.222 285 Y HN 0.235 nan 8.280 nan 0.000 0.575 286 A N 1.125 123.312 122.820 -1.055 0.000 2.024 286 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 286 A C 2.070 179.226 177.584 -0.713 0.000 1.164 286 A CA 1.785 52.888 52.037 -1.556 0.000 0.643 286 A CB -1.031 17.485 19.000 -0.807 0.000 0.806 286 A HN 0.759 nan 8.150 nan 0.000 0.451 287 G N -1.609 106.976 108.800 -0.359 0.000 3.337 287 G HA2 0.398 4.356 3.960 -0.002 0.000 0.246 287 G HA3 0.398 4.356 3.960 -0.002 0.000 0.246 287 G C 0.083 174.921 174.900 -0.102 0.000 1.131 287 G CA -0.153 44.845 45.100 -0.171 0.000 0.773 287 G HN 0.359 nan 8.290 nan 0.000 0.544 288 L N 1.876 123.034 121.223 -0.108 0.000 2.302 288 L HA 0.761 5.099 4.340 -0.002 0.000 0.285 288 L C -0.111 176.795 176.870 0.059 0.000 1.090 288 L CA -0.780 54.076 54.840 0.026 0.000 0.866 288 L CB 0.251 42.401 42.059 0.152 0.000 1.244 288 L HN 0.080 nan 8.230 nan 0.000 0.435 289 A N 4.305 127.151 122.820 0.043 0.000 2.547 289 A HA 0.453 4.771 4.320 -0.002 0.000 0.297 289 A C 0.589 178.201 177.584 0.047 0.000 1.056 289 A CA -0.652 51.418 52.037 0.056 0.000 0.688 289 A CB 0.903 19.931 19.000 0.046 0.000 1.282 289 A HN 0.625 nan 8.150 nan 0.000 0.400 290 L N 0.532 121.786 121.223 0.051 0.000 1.997 290 L HA -0.276 4.062 4.340 -0.002 0.000 0.216 290 L C 2.369 179.266 176.870 0.046 0.000 1.074 290 L CA 2.278 57.146 54.840 0.047 0.000 0.763 290 L CB -0.463 41.624 42.059 0.046 0.000 0.890 290 L HN 0.938 nan 8.230 nan 0.000 0.434 291 E N 0.268 120.495 120.200 0.045 0.000 2.058 291 E HA -0.217 4.131 4.350 -0.002 0.000 0.194 291 E C 2.216 178.843 176.600 0.044 0.000 0.997 291 E CA 1.476 57.903 56.400 0.046 0.000 0.801 291 E CB -0.452 29.271 29.700 0.038 0.000 0.746 291 E HN 0.502 nan 8.360 nan 0.000 0.450 292 A N 0.989 123.828 122.820 0.032 0.000 1.877 292 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 292 A C 2.054 179.646 177.584 0.013 0.000 1.186 292 A CA 1.364 53.412 52.037 0.018 0.000 0.620 292 A CB -0.429 18.573 19.000 0.005 0.000 0.822 292 A HN 0.100 nan 8.150 nan 0.000 0.443 293 Q N -0.520 119.293 119.800 0.021 0.000 2.291 293 Q HA -0.186 4.152 4.340 -0.002 0.000 0.206 293 Q C 1.813 177.827 176.000 0.024 0.000 0.976 293 Q CA 1.633 57.449 55.803 0.022 0.000 0.875 293 Q CB -0.284 28.475 28.738 0.035 0.000 0.927 293 Q HN 0.929 nan 8.270 nan 0.000 0.450 294 E N 0.390 120.619 120.200 0.048 0.000 2.170 294 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 294 E C 1.144 177.825 176.600 0.134 0.000 0.981 294 E CA 0.728 57.176 56.400 0.080 0.000 0.830 294 E CB 0.193 29.964 29.700 0.118 0.000 0.775 294 E HN 0.177 nan 8.360 nan 0.000 0.470 295 D N -0.419 120.052 120.400 0.120 0.000 2.162 295 D HA -0.105 4.534 4.640 -0.002 0.000 0.203 295 D C 1.955 178.293 176.300 0.065 0.000 0.967 295 D CA 0.943 55.036 54.000 0.156 0.000 0.840 295 D CB 0.192 41.042 40.800 0.084 0.000 0.972 295 D HN 0.054 nan 8.370 nan 0.000 0.482 296 V N 0.523 120.403 119.914 -0.056 0.000 2.278 296 V HA -0.252 3.867 4.120 -0.002 0.000 0.251 296 V C 2.530 178.439 176.094 -0.309 0.000 1.062 296 V CA 2.115 64.281 62.300 -0.224 0.000 1.038 296 V CB -1.215 30.393 31.823 -0.359 0.000 0.646 296 V HN 0.388 nan 8.190 nan 0.000 0.447 297 G N -1.020 107.640 108.800 -0.234 0.000 2.418 297 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 297 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 297 G C 1.423 176.231 174.900 -0.152 0.000 1.158 297 G CA 0.928 45.939 45.100 -0.149 0.000 0.771 297 G HN 0.454 nan 8.290 nan 0.000 0.545 298 F N 0.554 120.501 119.950 -0.005 0.000 2.146 298 F HA 0.114 4.639 4.527 -0.002 0.000 0.298 298 F C 2.759 178.547 175.800 -0.020 0.000 1.096 298 F CA 0.997 58.996 58.000 -0.002 0.000 1.275 298 F CB -0.316 38.683 39.000 -0.002 0.000 1.008 298 F HN -0.049 nan 8.300 nan 0.000 0.480 299 R N 0.600 121.182 120.500 0.138 0.000 2.081 299 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 299 R C 2.307 178.618 176.300 0.019 0.000 1.131 299 R CA 1.357 57.489 56.100 0.054 0.000 0.960 299 R CB -1.241 29.067 30.300 0.013 0.000 0.856 299 R HN 0.222 nan 8.270 nan 0.000 0.436 300 A N -0.545 122.268 122.820 -0.012 0.000 1.933 300 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 300 A C 2.319 179.921 177.584 0.031 0.000 1.175 300 A CA 1.637 53.681 52.037 0.011 0.000 0.628 300 A CB -0.558 18.469 19.000 0.045 0.000 0.814 300 A HN 0.148 nan 8.150 nan 0.000 0.444 301 V N -0.183 119.754 119.914 0.040 0.000 2.379 301 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 301 V C 2.511 178.611 176.094 0.011 0.000 1.044 301 V CA 2.147 64.468 62.300 0.035 0.000 1.036 301 V CB -0.533 31.329 31.823 0.065 0.000 0.664 301 V HN 0.776 nan 8.190 nan 0.000 0.453 302 E N 0.276 120.491 120.200 0.024 0.000 2.077 302 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 302 E C 2.039 178.618 176.600 -0.035 0.000 0.989 302 E CA 1.468 57.858 56.400 -0.016 0.000 0.800 302 E CB -0.062 29.643 29.700 0.007 0.000 0.746 302 E HN 0.558 nan 8.360 nan 0.000 0.452 303 N N 0.892 119.584 118.700 -0.014 0.000 2.166 303 N HA -0.176 4.562 4.740 -0.002 0.000 0.186 303 N C 1.975 177.469 175.510 -0.027 0.000 1.019 303 N CA 0.880 53.920 53.050 -0.016 0.000 0.856 303 N CB -0.346 38.142 38.487 0.002 0.000 0.993 303 N HN 0.276 nan 8.380 nan 0.000 0.426 304 L N 0.497 121.706 121.223 -0.023 0.000 2.072 304 L HA -0.007 4.331 4.340 -0.002 0.000 0.205 304 L C 1.936 178.770 176.870 -0.060 0.000 1.079 304 L CA 0.913 55.736 54.840 -0.029 0.000 0.752 304 L CB -0.149 41.901 42.059 -0.014 0.000 0.906 304 L HN 0.065 nan 8.230 nan 0.000 0.436 305 L N -0.342 120.831 121.223 -0.083 0.000 2.093 305 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 305 L C 2.636 179.422 176.870 -0.139 0.000 1.085 305 L CA 1.200 55.959 54.840 -0.134 0.000 0.755 305 L CB -0.547 41.368 42.059 -0.241 0.000 0.904 305 L HN 0.224 nan 8.230 nan 0.000 0.435 306 K N -0.117 120.211 120.400 -0.121 0.000 2.044 306 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 306 K C 2.041 178.563 176.600 -0.130 0.000 1.049 306 K CA 1.592 57.811 56.287 -0.113 0.000 0.927 306 K CB -0.341 32.109 32.500 -0.084 0.000 0.713 306 K HN 0.097 nan 8.250 nan 0.000 0.443 307 V N 1.790 121.615 119.914 -0.148 0.000 2.295 307 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 307 V C 2.124 178.088 176.094 -0.216 0.000 1.049 307 V CA 1.641 63.795 62.300 -0.244 0.000 1.024 307 V CB -0.430 31.236 31.823 -0.262 0.000 0.648 307 V HN 0.302 nan 8.190 nan 0.000 0.447 308 L N -0.615 120.524 121.223 -0.141 0.000 2.465 308 L HA -0.044 4.294 4.340 -0.002 0.000 0.224 308 L C 2.371 179.189 176.870 -0.086 0.000 1.145 308 L CA 1.007 55.787 54.840 -0.099 0.000 0.834 308 L CB -0.437 41.588 42.059 -0.056 0.000 0.944 308 L HN 0.259 nan 8.230 nan 0.000 0.451 309 R N -0.184 120.255 120.500 -0.102 0.000 2.334 309 R HA 0.161 4.500 4.340 -0.002 0.000 0.216 309 R C 1.187 177.439 176.300 -0.081 0.000 0.905 309 R CA 0.548 56.599 56.100 -0.081 0.000 1.064 309 R CB 0.419 30.663 30.300 -0.093 0.000 1.046 309 R HN 0.338 nan 8.270 nan 0.000 0.508 310 G N 1.573 110.306 108.800 -0.111 0.000 2.137 310 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.237 310 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.237 310 G C -0.419 174.422 174.900 -0.099 0.000 1.002 310 G CA -0.187 44.847 45.100 -0.109 0.000 0.702 310 G HN 0.363 nan 8.290 nan 0.000 0.515 311 E N -0.459 119.676 120.200 -0.108 0.000 2.183 311 E HA 0.508 4.857 4.350 -0.002 0.000 0.271 311 E C -0.001 176.548 176.600 -0.085 0.000 0.919 311 E CA -1.022 55.330 56.400 -0.080 0.000 0.781 311 E CB 2.540 32.199 29.700 -0.068 0.000 1.140 311 E HN 0.081 nan 8.360 nan 0.000 0.402 312 V N 5.198 125.085 119.914 -0.044 0.000 2.405 312 V HA 0.144 4.263 4.120 -0.002 0.000 0.264 312 V C -1.640 174.449 176.094 -0.008 0.000 1.048 312 V CA -1.243 61.053 62.300 -0.007 0.000 0.966 312 V CB -0.123 31.718 31.823 0.029 0.000 1.015 312 V HN 0.592 nan 8.190 nan 0.000 0.477 313 P HA 0.188 nan 4.420 nan 0.000 0.278 313 P C 0.646 177.948 177.300 0.003 0.000 1.238 313 P CA -0.464 62.633 63.100 -0.006 0.000 0.794 313 P CB 1.024 32.721 31.700 -0.007 0.000 0.955 314 E N 0.945 121.143 120.200 -0.005 0.000 2.268 314 E HA -0.153 4.195 4.350 -0.002 0.000 0.195 314 E C -0.016 176.583 176.600 -0.002 0.000 0.995 314 E CA 0.892 57.289 56.400 -0.005 0.000 0.836 314 E CB -0.332 29.363 29.700 -0.008 0.000 0.763 314 E HN 0.316 nan 8.360 nan 0.000 0.491 315 D N 1.201 121.603 120.400 0.003 0.000 2.460 315 D HA 0.086 4.725 4.640 -0.002 0.000 0.229 315 D C -0.293 176.005 176.300 -0.003 0.000 1.170 315 D CA -0.230 53.774 54.000 0.006 0.000 0.827 315 D CB 0.211 41.019 40.800 0.014 0.000 0.973 315 D HN 0.158 nan 8.370 nan 0.000 0.496 316 L N 1.101 122.323 121.223 -0.001 0.000 2.418 316 L HA 0.017 4.356 4.340 -0.002 0.000 0.274 316 L C 1.060 177.890 176.870 -0.067 0.000 1.135 316 L CA 0.234 55.072 54.840 -0.004 0.000 0.870 316 L CB 1.195 43.281 42.059 0.045 0.000 1.154 316 L HN -0.216 nan 8.230 nan 0.000 0.462 317 V N 3.531 123.359 119.914 -0.142 0.000 2.346 317 V HA -0.063 4.056 4.120 -0.002 0.000 0.244 317 V C 0.942 176.910 176.094 -0.209 0.000 1.037 317 V CA 1.466 63.608 62.300 -0.265 0.000 1.029 317 V CB -0.718 30.735 31.823 -0.616 0.000 0.663 317 V HN 1.001 nan 8.190 nan 0.000 0.454 318 N N 0.368 118.954 118.700 -0.190 0.000 3.194 318 N HA 0.132 4.871 4.740 -0.002 0.000 0.271 318 N C 0.457 175.863 175.510 -0.173 0.000 1.308 318 N CA -0.238 52.716 53.050 -0.160 0.000 1.042 318 N CB 0.446 38.835 38.487 -0.163 0.000 1.310 318 N HN 0.313 nan 8.380 nan 0.000 0.502 319 K N 0.545 120.862 120.400 -0.138 0.000 2.281 319 K HA -0.173 4.145 4.320 -0.002 0.000 0.203 319 K C 0.678 177.192 176.600 -0.142 0.000 1.046 319 K CA 1.382 57.592 56.287 -0.129 0.000 0.938 319 K CB 0.165 32.597 32.500 -0.113 0.000 0.737 319 K HN 0.427 nan 8.250 nan 0.000 0.458 320 E N 0.765 120.884 120.200 -0.135 0.000 2.204 320 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 320 E C 1.811 178.320 176.600 -0.152 0.000 0.990 320 E CA 0.684 57.015 56.400 -0.115 0.000 0.821 320 E CB -0.370 29.281 29.700 -0.081 0.000 0.750 320 E HN 0.025 nan 8.360 nan 0.000 0.477 321 V N 0.989 120.757 119.914 -0.243 0.000 2.546 321 V HA -0.282 3.837 4.120 -0.002 0.000 0.254 321 V C 1.766 177.670 176.094 -0.318 0.000 1.076 321 V CA 1.497 63.585 62.300 -0.354 0.000 1.087 321 V CB -0.325 31.104 31.823 -0.656 0.000 0.674 321 V HN 0.328 nan 8.190 nan 0.000 0.470 322 L N -0.391 120.694 121.223 -0.230 0.000 2.127 322 L HA -0.162 4.177 4.340 -0.002 0.000 0.211 322 L C 2.645 179.499 176.870 -0.027 0.000 1.089 322 L CA 1.689 56.496 54.840 -0.056 0.000 0.757 322 L CB -0.657 41.398 42.059 -0.006 0.000 0.899 322 L HN 0.360 nan 8.230 nan 0.000 0.434 323 E N -0.412 119.756 120.200 -0.053 0.000 2.158 323 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 323 E C 2.376 178.959 176.600 -0.028 0.000 0.982 323 E CA 0.783 57.164 56.400 -0.031 0.000 0.823 323 E CB -0.081 29.598 29.700 -0.035 0.000 0.766 323 E HN 0.325 nan 8.360 nan 0.000 0.468 324 V N 0.520 120.404 119.914 -0.049 0.000 2.346 324 V HA -0.076 4.043 4.120 -0.002 0.000 0.244 324 V C 1.405 177.493 176.094 -0.010 0.000 1.037 324 V CA 1.100 63.377 62.300 -0.037 0.000 1.029 324 V CB -0.157 31.629 31.823 -0.062 0.000 0.663 324 V HN 0.054 nan 8.190 nan 0.000 0.454 325 R N 0.477 120.979 120.500 0.002 0.000 2.625 325 R HA 0.326 4.664 4.340 -0.002 0.000 0.286 325 R C -3.056 173.325 176.300 0.135 0.000 1.406 325 R CA -1.688 54.453 56.100 0.067 0.000 1.052 325 R CB 1.808 32.167 30.300 0.099 0.000 1.203 325 R HN 0.150 nan 8.270 nan 0.000 0.502 326 P HA -0.058 nan 4.420 nan 0.000 0.264 326 P C 0.727 178.108 177.300 0.134 0.000 1.183 326 P CA -0.046 63.118 63.100 0.107 0.000 0.763 326 P CB 0.536 32.268 31.700 0.054 0.000 0.807 327 I N 3.447 124.105 120.570 0.147 0.000 2.236 327 I HA -0.291 3.877 4.170 -0.002 0.000 0.249 327 I C 1.986 178.079 176.117 -0.040 0.000 1.102 327 I CA 1.734 63.036 61.300 0.003 0.000 1.365 327 I CB -0.509 37.463 38.000 -0.047 0.000 1.051 327 I HN 0.483 nan 8.210 nan 0.000 0.420 328 E N 0.640 120.837 120.200 -0.005 0.000 2.118 328 E HA -0.277 4.071 4.350 -0.002 0.000 0.195 328 E C 1.799 178.393 176.600 -0.009 0.000 0.992 328 E CA 1.841 58.234 56.400 -0.012 0.000 0.804 328 E CB -0.460 29.239 29.700 -0.001 0.000 0.741 328 E HN 0.727 nan 8.360 nan 0.000 0.458 329 N N -0.058 118.649 118.700 0.011 0.000 2.381 329 N HA -0.129 4.609 4.740 -0.002 0.000 0.182 329 N C 1.689 177.203 175.510 0.008 0.000 1.025 329 N CA 1.110 54.171 53.050 0.018 0.000 0.888 329 N CB 0.185 38.697 38.487 0.041 0.000 0.965 329 N HN 0.132 nan 8.380 nan 0.000 0.438 330 V N -1.684 118.218 119.914 -0.020 0.000 3.578 330 V HA 0.174 4.293 4.120 -0.002 0.000 0.290 330 V C 0.521 176.572 176.094 -0.071 0.000 1.376 330 V CA -0.334 61.939 62.300 -0.045 0.000 1.083 330 V CB -0.399 31.370 31.823 -0.090 0.000 0.911 330 V HN 0.043 nan 8.190 nan 0.000 0.433 331 K N 1.020 121.382 120.400 -0.065 0.000 2.412 331 K HA 0.313 4.631 4.320 -0.002 0.000 0.284 331 K C 0.558 177.140 176.600 -0.031 0.000 1.046 331 K CA 0.128 56.380 56.287 -0.059 0.000 0.999 331 K CB 0.780 33.251 32.500 -0.048 0.000 0.941 331 K HN 0.385 nan 8.250 nan 0.000 0.474 332 M N 3.798 123.382 119.600 -0.026 0.000 2.638 332 M HA 0.138 4.617 4.480 -0.002 0.000 0.256 332 M C 0.168 176.472 176.300 0.005 0.000 1.282 332 M CA 0.085 55.382 55.300 -0.005 0.000 1.155 332 M CB 0.445 33.047 32.600 0.004 0.000 1.345 332 M HN 0.448 nan 8.290 nan 0.000 0.523 333 L N 0.000 121.224 121.223 0.001 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 333 L CA 0.000 54.852 54.840 0.019 0.000 0.813 333 L CB 0.000 42.080 42.059 0.035 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502