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 3e82_1_B DATA FIRST_RESID 11 DATA SEQUENCE LSNNTINIAL IGYGFVGKTF HAPLIRSVPG LNLAFVASRD EEKVKRDLPD DATA SEQUENCE VTVIASPEAA VQHPDVDLVV IASPNATHAP LARLALNAGK HVVVDKPFTL DATA SEQUENCE DXQEARELIA LAEEKQRLLS VFHNRRWDSD YLGIRQVIEQ GTLGAVKHFE DATA SEQUENCE SHFDRFRPEV XXXXXXXXXX XSGLWFDLGP HLIDQALQLF GLPQSVQGNI DATA SEQUENCE ATLRDGAEIN DWAHVVLNYP AHKVILHCSX LVAGGSSRFT VHGDKGSVIK DATA SEQUENCE ARADQQESQL LAGVVPGSAD WGQDDDPLVI YDASLQAHAQ ATPQGDQRQY DATA SEQUENCE YXLIRDALKG QIANPVPPVE ALAVXAVLEA AVRSAESGXV QTLDLSDDER DATA SEQUENCE NTLREGHH 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.862 176.870 -0.014 0.000 1.165 11 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 11 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 12 S N 2.186 117.870 115.700 -0.028 0.000 2.563 12 S HA 0.069 4.539 4.470 -0.000 0.000 0.294 12 S C 0.721 175.319 174.600 -0.003 0.000 1.279 12 S CA 0.491 58.681 58.200 -0.018 0.000 1.069 12 S CB 0.395 63.579 63.200 -0.028 0.000 0.828 12 S HN 0.746 nan 8.310 nan 0.000 0.497 13 N N 2.251 120.953 118.700 0.003 0.000 2.415 13 N HA -0.053 4.687 4.740 -0.000 0.000 0.176 13 N C 1.276 176.793 175.510 0.011 0.000 1.042 13 N CA 0.760 53.818 53.050 0.013 0.000 0.902 13 N CB -0.129 38.367 38.487 0.014 0.000 0.986 13 N HN 0.830 nan 8.380 nan 0.000 0.447 14 N N -0.601 118.101 118.700 0.003 0.000 2.383 14 N HA -0.032 4.707 4.740 -0.000 0.000 0.192 14 N C -0.348 175.161 175.510 -0.001 0.000 1.141 14 N CA 0.213 53.264 53.050 0.002 0.000 0.851 14 N CB -0.503 37.983 38.487 -0.003 0.000 0.976 14 N HN 0.106 nan 8.380 nan 0.000 0.465 15 T N -2.065 112.488 114.554 -0.001 0.000 2.950 15 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 15 T C 0.232 174.937 174.700 0.008 0.000 1.035 15 T CA -0.922 61.174 62.100 -0.005 0.000 1.028 15 T CB 1.501 70.358 68.868 -0.020 0.000 1.109 15 T HN 0.010 nan 8.240 nan 0.000 0.514 16 I N 2.888 123.462 120.570 0.006 0.000 2.281 16 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 16 I C -0.010 176.122 176.117 0.024 0.000 1.085 16 I CA -0.742 60.574 61.300 0.026 0.000 1.257 16 I CB 0.158 38.170 38.000 0.020 0.000 1.430 16 I HN 0.520 nan 8.210 nan 0.000 0.489 17 N N 8.329 127.055 118.700 0.045 0.000 2.430 17 N HA 0.393 5.133 4.740 -0.000 0.000 0.265 17 N C -0.420 175.139 175.510 0.082 0.000 1.100 17 N CA -0.002 53.078 53.050 0.051 0.000 0.961 17 N CB 1.526 40.059 38.487 0.077 0.000 1.075 17 N HN 0.440 nan 8.380 nan 0.000 0.478 18 I N 0.876 121.480 120.570 0.056 0.000 2.525 18 I HA 0.473 4.643 4.170 -0.000 0.000 0.301 18 I C 0.177 176.362 176.117 0.114 0.000 0.992 18 I CA -1.057 60.281 61.300 0.064 0.000 1.162 18 I CB 1.677 39.678 38.000 0.002 0.000 1.332 18 I HN 0.360 nan 8.210 nan 0.000 0.458 19 A N 6.152 129.034 122.820 0.103 0.000 2.291 19 A HA 0.630 4.950 4.320 -0.000 0.000 0.311 19 A C -0.991 176.618 177.584 0.041 0.000 1.224 19 A CA -0.473 51.634 52.037 0.117 0.000 0.821 19 A CB 0.929 19.959 19.000 0.050 0.000 1.172 19 A HN 0.580 nan 8.150 nan 0.000 0.494 20 L N 4.811 126.055 121.223 0.035 0.000 2.260 20 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 20 L C -0.704 176.180 176.870 0.024 0.000 1.057 20 L CA -0.336 54.505 54.840 0.001 0.000 0.811 20 L CB 0.445 42.520 42.059 0.026 0.000 1.184 20 L HN 0.526 nan 8.230 nan 0.000 0.429 21 I N 6.229 126.796 120.570 -0.005 0.000 2.291 21 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 21 I C 0.818 176.960 176.117 0.042 0.000 1.064 21 I CA -0.212 61.099 61.300 0.019 0.000 1.269 21 I CB -0.362 37.641 38.000 0.004 0.000 1.418 21 I HN 0.791 nan 8.210 nan 0.000 0.485 22 G N 5.839 114.691 108.800 0.087 0.000 3.225 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 22 G C -1.107 173.907 174.900 0.189 0.000 1.105 22 G CA -0.775 44.396 45.100 0.119 0.000 0.831 22 G HN 0.554 nan 8.290 nan 0.000 0.578 23 Y N 2.952 123.278 120.300 0.042 0.000 2.617 23 Y HA 0.528 5.078 4.550 -0.000 0.000 0.328 23 Y C 1.242 177.178 175.900 0.060 0.000 0.946 23 Y CA 0.184 58.309 58.100 0.040 0.000 1.241 23 Y CB 0.080 38.557 38.460 0.028 0.000 1.226 23 Y HN 0.906 nan 8.280 nan 0.000 0.582 24 G N -0.209 108.604 108.800 0.021 0.000 2.504 24 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.257 24 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.257 24 G C 0.733 175.620 174.900 -0.023 0.000 1.451 24 G CA -0.151 44.971 45.100 0.037 0.000 1.059 24 G HN 0.403 nan 8.290 nan 0.000 0.550 25 F N -0.241 119.690 119.950 -0.032 0.000 2.065 25 F HA -0.196 4.330 4.527 -0.000 0.000 0.298 25 F C 2.620 178.439 175.800 0.032 0.000 1.112 25 F CA 2.353 60.347 58.000 -0.010 0.000 1.212 25 F CB -0.502 38.517 39.000 0.031 0.000 0.975 25 F HN 0.001 nan 8.300 nan 0.000 0.476 26 V N 0.630 120.453 119.914 -0.150 0.000 2.358 26 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 26 V C 2.783 178.826 176.094 -0.084 0.000 1.047 26 V CA 1.892 64.071 62.300 -0.201 0.000 1.035 26 V CB -1.693 30.122 31.823 -0.012 0.000 0.658 26 V HN 0.589 nan 8.190 nan 0.000 0.452 27 G N -0.362 108.425 108.800 -0.021 0.000 2.418 27 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 27 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 27 G C 1.658 176.461 174.900 -0.161 0.000 1.158 27 G CA 1.125 46.242 45.100 0.028 0.000 0.771 27 G HN 0.508 nan 8.290 nan 0.000 0.545 28 K N -0.256 119.839 120.400 -0.507 0.000 2.076 28 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 28 K C 2.405 178.803 176.600 -0.337 0.000 1.051 28 K CA 1.528 57.398 56.287 -0.695 0.000 0.949 28 K CB -0.129 31.786 32.500 -0.975 0.000 0.726 28 K HN 0.269 nan 8.250 nan 0.000 0.443 29 T N -0.039 114.297 114.554 -0.364 0.000 2.978 29 T HA 0.045 4.395 4.350 -0.000 0.000 0.262 29 T C 1.254 175.742 174.700 -0.352 0.000 1.063 29 T CA 0.917 62.800 62.100 -0.362 0.000 1.140 29 T CB -0.098 68.419 68.868 -0.586 0.000 0.886 29 T HN 0.107 nan 8.240 nan 0.000 0.470 30 F N 0.250 120.006 119.950 -0.324 0.000 2.394 30 F HA 0.233 4.760 4.527 -0.000 0.000 0.269 30 F C 2.693 178.359 175.800 -0.223 0.000 1.012 30 F CA 0.197 58.046 58.000 -0.252 0.000 1.138 30 F CB -0.326 38.453 39.000 -0.368 0.000 1.140 30 F HN 0.012 nan 8.300 nan 0.000 0.623 31 H N 0.497 119.618 119.070 0.086 0.000 2.265 31 H HA -0.185 4.371 4.556 -0.000 0.000 0.295 31 H C 2.235 177.506 175.328 -0.096 0.000 1.084 31 H CA 1.735 57.761 56.048 -0.037 0.000 1.261 31 H CB -1.032 28.664 29.762 -0.111 0.000 1.360 31 H HN 0.326 nan 8.280 nan 0.000 0.487 32 A N 1.450 124.312 122.820 0.071 0.000 1.865 32 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 32 A C 0.032 177.582 177.584 -0.056 0.000 1.191 32 A CA 1.891 53.943 52.037 0.026 0.000 0.623 32 A CB -1.455 17.633 19.000 0.146 0.000 0.826 32 A HN 0.348 nan 8.150 nan 0.000 0.444 33 P HA -0.106 nan 4.420 nan 0.000 0.216 33 P C 1.508 178.704 177.300 -0.173 0.000 1.153 33 P CA 0.841 63.858 63.100 -0.139 0.000 0.848 33 P CB -0.116 31.477 31.700 -0.178 0.000 0.787 34 L N -1.332 119.818 121.223 -0.123 0.000 1.994 34 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 34 L C 2.458 179.234 176.870 -0.156 0.000 1.071 34 L CA 1.480 56.278 54.840 -0.069 0.000 0.745 34 L CB -0.918 41.260 42.059 0.198 0.000 0.892 34 L HN -0.096 nan 8.230 nan 0.000 0.431 35 I N -0.359 120.021 120.570 -0.316 0.000 2.163 35 I HA -0.315 3.854 4.170 -0.000 0.000 0.243 35 I C 2.614 178.591 176.117 -0.232 0.000 1.085 35 I CA 1.414 62.453 61.300 -0.435 0.000 1.347 35 I CB -0.333 37.379 38.000 -0.480 0.000 1.044 35 I HN 0.201 nan 8.210 nan 0.000 0.408 36 R N 0.483 120.877 120.500 -0.177 0.000 2.237 36 R HA -0.089 4.251 4.340 -0.000 0.000 0.219 36 R C 2.186 178.408 176.300 -0.130 0.000 1.080 36 R CA 1.393 57.411 56.100 -0.137 0.000 0.995 36 R CB -0.245 29.985 30.300 -0.116 0.000 0.875 36 R HN 0.458 nan 8.270 nan 0.000 0.462 37 S N -0.902 114.710 115.700 -0.147 0.000 2.575 37 S HA 0.102 4.572 4.470 -0.000 0.000 0.215 37 S C 0.546 175.084 174.600 -0.103 0.000 0.966 37 S CA -0.426 57.688 58.200 -0.143 0.000 0.911 37 S CB 0.579 63.654 63.200 -0.209 0.000 0.780 37 S HN -0.096 nan 8.310 nan 0.000 0.514 38 V N 3.768 123.628 119.914 -0.090 0.000 2.313 38 V HA 0.439 4.559 4.120 -0.000 0.000 0.278 38 V C -2.518 173.543 176.094 -0.055 0.000 1.017 38 V CA -2.062 60.205 62.300 -0.055 0.000 0.823 38 V CB 0.947 32.758 31.823 -0.021 0.000 1.010 38 V HN 0.194 nan 8.190 nan 0.000 0.443 39 P HA 0.276 nan 4.420 nan 0.000 0.267 39 P C 1.071 178.351 177.300 -0.034 0.000 1.200 39 P CA 1.257 64.333 63.100 -0.041 0.000 0.772 39 P CB 0.759 32.440 31.700 -0.033 0.000 0.855 40 G N 1.014 109.794 108.800 -0.034 0.000 2.258 40 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.233 40 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.233 40 G C -0.186 174.697 174.900 -0.029 0.000 1.006 40 G CA -0.341 44.743 45.100 -0.027 0.000 0.620 40 G HN 0.455 nan 8.290 nan 0.000 0.511 41 L N 0.803 122.001 121.223 -0.042 0.000 2.309 41 L HA 0.645 4.985 4.340 -0.000 0.000 0.282 41 L C -0.187 176.642 176.870 -0.069 0.000 1.036 41 L CA -0.988 53.821 54.840 -0.052 0.000 0.806 41 L CB 1.788 43.801 42.059 -0.076 0.000 1.220 41 L HN 0.204 nan 8.230 nan 0.000 0.429 42 N N 3.062 121.723 118.700 -0.064 0.000 2.491 42 N HA 0.254 4.994 4.740 -0.000 0.000 0.274 42 N C -1.255 174.199 175.510 -0.093 0.000 1.023 42 N CA -0.572 52.429 53.050 -0.081 0.000 0.902 42 N CB 1.391 39.835 38.487 -0.073 0.000 1.267 42 N HN 0.398 nan 8.380 nan 0.000 0.503 43 L N 3.973 125.128 121.223 -0.114 0.000 2.385 43 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 43 L C 0.751 177.520 176.870 -0.169 0.000 1.125 43 L CA 0.236 55.008 54.840 -0.114 0.000 0.890 43 L CB -0.210 41.782 42.059 -0.110 0.000 1.251 43 L HN 0.751 nan 8.230 nan 0.000 0.445 44 A N 4.598 127.286 122.820 -0.219 0.000 2.085 44 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 44 A C 0.206 177.313 177.584 -0.796 0.000 1.191 44 A CA 0.334 52.060 52.037 -0.517 0.000 0.799 44 A CB -0.014 18.605 19.000 -0.635 0.000 0.877 44 A HN 0.520 nan 8.150 nan 0.000 0.473 45 F N -1.590 118.287 119.950 -0.122 0.000 2.576 45 F HA 0.628 5.155 4.527 -0.000 0.000 0.313 45 F C -0.530 175.213 175.800 -0.096 0.000 1.078 45 F CA -1.030 56.897 58.000 -0.122 0.000 0.921 45 F CB 2.365 41.277 39.000 -0.148 0.000 1.232 45 F HN -0.237 nan 8.300 nan 0.000 0.459 46 V N 2.023 121.995 119.914 0.098 0.000 2.569 46 V HA 0.701 4.821 4.120 -0.000 0.000 0.301 46 V C -0.666 175.453 176.094 0.042 0.000 1.044 46 V CA -0.993 61.324 62.300 0.027 0.000 0.874 46 V CB 1.685 33.446 31.823 -0.102 0.000 1.002 46 V HN 0.916 nan 8.190 nan 0.000 0.424 47 A N 3.639 126.491 122.820 0.053 0.000 2.269 47 A HA 0.855 5.174 4.320 -0.000 0.000 0.302 47 A C 0.047 177.666 177.584 0.058 0.000 1.266 47 A CA -0.109 51.956 52.037 0.047 0.000 0.894 47 A CB 0.881 19.903 19.000 0.037 0.000 1.147 47 A HN 1.004 nan 8.150 nan 0.000 0.537 48 S N 1.496 117.224 115.700 0.047 0.000 2.543 48 S HA 0.410 4.880 4.470 -0.000 0.000 0.274 48 S C 0.283 174.909 174.600 0.044 0.000 1.149 48 S CA -0.702 57.535 58.200 0.062 0.000 0.866 48 S CB 0.935 64.183 63.200 0.080 0.000 1.111 48 S HN 0.609 nan 8.310 nan 0.000 0.457 49 R N 1.485 122.015 120.500 0.050 0.000 2.307 49 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 49 R C -0.221 176.101 176.300 0.036 0.000 1.000 49 R CA 0.331 56.454 56.100 0.039 0.000 1.023 49 R CB -0.537 29.786 30.300 0.039 0.000 0.908 49 R HN 0.601 nan 8.270 nan 0.000 0.473 50 D N 0.837 121.264 120.400 0.044 0.000 2.460 50 D HA 0.032 4.671 4.640 -0.000 0.000 0.268 50 D C 0.849 177.160 176.300 0.019 0.000 1.153 50 D CA -0.149 53.875 54.000 0.040 0.000 0.929 50 D CB 0.719 41.557 40.800 0.064 0.000 1.015 50 D HN 0.070 nan 8.370 nan 0.000 0.502 51 E N 2.230 122.432 120.200 0.003 0.000 2.049 51 E HA -0.244 4.105 4.350 -0.000 0.000 0.198 51 E C 1.038 177.620 176.600 -0.029 0.000 1.007 51 E CA 1.378 57.765 56.400 -0.022 0.000 0.809 51 E CB 0.304 29.995 29.700 -0.014 0.000 0.749 51 E HN 0.505 nan 8.360 nan 0.000 0.450 52 E N 0.441 120.637 120.200 -0.008 0.000 2.097 52 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 52 E C 2.163 178.766 176.600 0.005 0.000 1.000 52 E CA 1.483 57.881 56.400 -0.003 0.000 0.804 52 E CB -0.143 29.563 29.700 0.009 0.000 0.740 52 E HN 0.188 nan 8.360 nan 0.000 0.454 53 K N 0.778 121.197 120.400 0.031 0.000 2.063 53 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 53 K C 2.047 178.680 176.600 0.056 0.000 1.048 53 K CA 1.397 57.732 56.287 0.081 0.000 0.928 53 K CB 0.043 32.626 32.500 0.138 0.000 0.713 53 K HN -0.022 nan 8.250 nan 0.000 0.442 54 V N 1.901 121.760 119.914 -0.093 0.000 2.244 54 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 54 V C 2.276 178.221 176.094 -0.248 0.000 1.042 54 V CA 1.676 63.728 62.300 -0.412 0.000 1.006 54 V CB -0.462 31.088 31.823 -0.455 0.000 0.641 54 V HN 0.287 nan 8.190 nan 0.000 0.446 55 K N 0.256 120.570 120.400 -0.144 0.000 2.160 55 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 55 K C 2.194 178.760 176.600 -0.058 0.000 1.047 55 K CA 1.283 57.512 56.287 -0.096 0.000 0.930 55 K CB -0.477 31.984 32.500 -0.064 0.000 0.720 55 K HN 0.417 nan 8.250 nan 0.000 0.450 56 R N 0.597 121.081 120.500 -0.027 0.000 2.127 56 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 56 R C 1.295 177.601 176.300 0.011 0.000 1.134 56 R CA 1.371 57.473 56.100 0.004 0.000 0.975 56 R CB 0.034 30.354 30.300 0.032 0.000 0.865 56 R HN 0.251 nan 8.270 nan 0.000 0.447 57 D N -0.515 119.894 120.400 0.014 0.000 2.431 57 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 57 D C 0.455 176.744 176.300 -0.017 0.000 0.980 57 D CA 0.721 54.742 54.000 0.034 0.000 0.912 57 D CB 0.454 41.342 40.800 0.147 0.000 1.056 57 D HN 0.078 nan 8.370 nan 0.000 0.494 58 L N 1.778 122.956 121.223 -0.075 0.000 2.599 58 L HA 0.298 4.637 4.340 -0.000 0.000 0.241 58 L C -1.919 174.889 176.870 -0.104 0.000 1.207 58 L CA -1.414 53.366 54.840 -0.099 0.000 0.987 58 L CB 1.762 43.734 42.059 -0.146 0.000 1.318 58 L HN -0.258 nan 8.230 nan 0.000 0.458 59 P HA -0.178 nan 4.420 nan 0.000 0.218 59 P C 0.463 177.717 177.300 -0.076 0.000 1.146 59 P CA 1.387 64.447 63.100 -0.067 0.000 0.820 59 P CB 0.216 31.886 31.700 -0.049 0.000 0.778 60 D N -1.821 118.525 120.400 -0.089 0.000 2.440 60 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 60 D C 0.221 176.441 176.300 -0.133 0.000 1.150 60 D CA -0.032 53.909 54.000 -0.098 0.000 0.832 60 D CB 0.563 41.310 40.800 -0.089 0.000 0.992 60 D HN 0.044 nan 8.370 nan 0.000 0.502 61 V N 0.978 120.803 119.914 -0.148 0.000 2.743 61 V HA 0.214 4.334 4.120 -0.000 0.000 0.301 61 V C 0.060 176.047 176.094 -0.179 0.000 1.057 61 V CA -0.006 62.178 62.300 -0.192 0.000 1.006 61 V CB 1.864 33.573 31.823 -0.189 0.000 1.024 61 V HN -0.021 nan 8.190 nan 0.000 0.473 62 T N 5.400 119.811 114.554 -0.237 0.000 2.749 62 T HA 0.400 4.750 4.350 -0.000 0.000 0.295 62 T C -0.337 174.363 174.700 0.000 0.000 0.936 62 T CA -0.152 61.873 62.100 -0.124 0.000 1.060 62 T CB 0.897 69.668 68.868 -0.162 0.000 0.904 62 T HN 0.484 nan 8.240 nan 0.000 0.500 63 V N 5.740 125.659 119.914 0.009 0.000 2.407 63 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 63 V C 0.166 176.299 176.094 0.065 0.000 1.037 63 V CA -0.705 61.607 62.300 0.021 0.000 0.900 63 V CB 0.997 32.803 31.823 -0.028 0.000 0.983 63 V HN 0.782 nan 8.190 nan 0.000 0.459 64 I N 3.775 124.391 120.570 0.077 0.000 2.362 64 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 64 I C 1.330 177.470 176.117 0.038 0.000 0.994 64 I CA -0.500 60.838 61.300 0.064 0.000 1.158 64 I CB 1.847 39.880 38.000 0.055 0.000 1.315 64 I HN 0.717 nan 8.210 nan 0.000 0.451 65 A N 4.768 127.607 122.820 0.031 0.000 1.859 65 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 65 A C 1.283 178.882 177.584 0.025 0.000 1.198 65 A CA 1.787 53.840 52.037 0.026 0.000 0.629 65 A CB -0.466 18.547 19.000 0.022 0.000 0.830 65 A HN 0.753 nan 8.150 nan 0.000 0.446 66 S N -0.918 114.793 115.700 0.019 0.000 2.525 66 S HA 0.472 4.942 4.470 -0.000 0.000 0.278 66 S C -1.887 172.720 174.600 0.012 0.000 1.234 66 S CA -1.122 57.087 58.200 0.015 0.000 1.058 66 S CB 1.472 64.677 63.200 0.008 0.000 0.983 66 S HN 0.080 nan 8.310 nan 0.000 0.495 67 P HA -0.091 nan 4.420 nan 0.000 0.215 67 P C 1.031 178.332 177.300 0.001 0.000 1.153 67 P CA 1.182 64.291 63.100 0.014 0.000 0.853 67 P CB 0.060 31.775 31.700 0.025 0.000 0.788 68 E N -0.076 120.125 120.200 0.001 0.000 2.058 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 68 E C 2.150 178.738 176.600 -0.020 0.000 0.997 68 E CA 1.764 58.160 56.400 -0.007 0.000 0.801 68 E CB -1.440 28.256 29.700 -0.006 0.000 0.746 68 E HN 0.165 nan 8.360 nan 0.000 0.450 69 A N 0.907 123.715 122.820 -0.020 0.000 1.902 69 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 69 A C 2.361 179.918 177.584 -0.045 0.000 1.181 69 A CA 1.916 53.934 52.037 -0.032 0.000 0.623 69 A CB -0.852 18.136 19.000 -0.020 0.000 0.818 69 A HN 0.281 nan 8.150 nan 0.000 0.443 70 A N -0.527 122.264 122.820 -0.048 0.000 1.858 70 A HA -0.020 4.299 4.320 -0.000 0.000 0.216 70 A C 2.216 179.739 177.584 -0.102 0.000 1.190 70 A CA 1.798 53.775 52.037 -0.100 0.000 0.617 70 A CB -1.045 17.926 19.000 -0.050 0.000 0.827 70 A HN 0.403 nan 8.150 nan 0.000 0.443 71 V N 0.103 119.986 119.914 -0.051 0.000 2.392 71 V HA -0.291 3.828 4.120 -0.000 0.000 0.249 71 V C 2.358 178.428 176.094 -0.041 0.000 1.059 71 V CA 2.259 64.536 62.300 -0.038 0.000 1.051 71 V CB -0.807 31.006 31.823 -0.017 0.000 0.658 71 V HN 0.677 nan 8.190 nan 0.000 0.455 72 Q N -1.590 118.184 119.800 -0.043 0.000 2.403 72 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 72 Q C 0.750 176.717 176.000 -0.055 0.000 0.932 72 Q CA -0.169 55.606 55.803 -0.047 0.000 0.945 72 Q CB 0.037 28.745 28.738 -0.049 0.000 1.045 72 Q HN 0.627 nan 8.270 nan 0.000 0.511 73 H N 2.741 121.695 119.070 -0.194 0.000 3.004 73 H HA -0.006 4.550 4.556 -0.000 0.000 0.316 73 H C -1.532 173.691 175.328 -0.174 0.000 1.014 73 H CA -1.386 54.512 56.048 -0.250 0.000 1.454 73 H CB 1.219 30.666 29.762 -0.525 0.000 1.472 73 H HN 0.043 nan 8.280 nan 0.000 0.571 74 P HA -0.142 nan 4.420 nan 0.000 0.219 74 P C 0.496 177.888 177.300 0.152 0.000 1.146 74 P CA 1.022 64.146 63.100 0.040 0.000 0.808 74 P CB 0.490 32.167 31.700 -0.038 0.000 0.779 75 D N -0.536 120.082 120.400 0.364 0.000 2.349 75 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 75 D C 0.484 176.892 176.300 0.181 0.000 1.029 75 D CA 0.244 54.399 54.000 0.258 0.000 0.879 75 D CB -0.072 40.937 40.800 0.348 0.000 0.906 75 D HN 0.073 nan 8.370 nan 0.000 0.528 76 V N 1.601 121.570 119.914 0.091 0.000 2.465 76 V HA 0.079 4.198 4.120 -0.000 0.000 0.279 76 V C 0.893 177.026 176.094 0.063 0.000 1.045 76 V CA -0.128 62.208 62.300 0.061 0.000 0.938 76 V CB 2.045 33.843 31.823 -0.041 0.000 0.986 76 V HN -0.053 nan 8.190 nan 0.000 0.467 77 D N 2.723 123.175 120.400 0.087 0.000 2.463 77 D HA 0.176 4.815 4.640 -0.000 0.000 0.237 77 D C 0.048 176.434 176.300 0.143 0.000 1.013 77 D CA 0.463 54.527 54.000 0.107 0.000 0.910 77 D CB 1.004 41.885 40.800 0.135 0.000 1.080 77 D HN 0.335 nan 8.370 nan 0.000 0.498 78 L N 1.204 122.504 121.223 0.129 0.000 2.410 78 L HA 0.421 4.761 4.340 -0.000 0.000 0.270 78 L C -1.391 175.530 176.870 0.086 0.000 0.983 78 L CA -0.779 54.145 54.840 0.140 0.000 0.822 78 L CB 2.336 44.481 42.059 0.145 0.000 1.285 78 L HN -0.339 nan 8.230 nan 0.000 0.409 79 V N 5.498 125.454 119.914 0.070 0.000 2.398 79 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 79 V C -0.455 175.646 176.094 0.013 0.000 1.026 79 V CA -0.624 61.695 62.300 0.031 0.000 0.868 79 V CB 1.785 33.618 31.823 0.016 0.000 0.982 79 V HN 0.543 nan 8.190 nan 0.000 0.443 80 V N 6.690 126.584 119.914 -0.033 0.000 2.334 80 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 80 V C -0.001 175.978 176.094 -0.191 0.000 1.016 80 V CA -0.342 61.883 62.300 -0.125 0.000 0.832 80 V CB 1.436 33.154 31.823 -0.174 0.000 0.999 80 V HN 0.661 nan 8.190 nan 0.000 0.439 81 I N 4.511 124.955 120.570 -0.211 0.000 2.301 81 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 81 I C 0.785 176.727 176.117 -0.292 0.000 1.046 81 I CA 0.021 61.199 61.300 -0.204 0.000 1.282 81 I CB 1.266 39.158 38.000 -0.180 0.000 1.409 81 I HN 0.680 nan 8.210 nan 0.000 0.484 82 A N 4.705 127.432 122.820 -0.155 0.000 2.610 82 A HA 0.370 4.690 4.320 -0.000 0.000 0.290 82 A C 0.496 178.139 177.584 0.098 0.000 1.001 82 A CA -0.368 51.641 52.037 -0.047 0.000 1.004 82 A CB 0.015 18.989 19.000 -0.043 0.000 1.220 82 A HN 0.651 nan 8.150 nan 0.000 0.507 83 S N -0.365 115.424 115.700 0.148 0.000 2.694 83 S HA 0.701 5.171 4.470 -0.000 0.000 0.278 83 S C -2.856 171.875 174.600 0.218 0.000 1.152 83 S CA -1.496 56.803 58.200 0.165 0.000 1.010 83 S CB 0.008 63.287 63.200 0.131 0.000 1.104 83 S HN 0.098 nan 8.310 nan 0.000 0.547 84 P HA 0.174 nan 4.420 nan 0.000 0.266 84 P C 0.252 177.436 177.300 -0.193 0.000 1.193 84 P CA 0.040 63.140 63.100 0.000 0.000 0.770 84 P CB 0.197 31.897 31.700 -0.001 0.000 0.836 85 N N 2.220 120.714 118.700 -0.343 0.000 2.069 85 N HA -0.236 4.504 4.740 -0.000 0.000 0.196 85 N C 1.665 176.919 175.510 -0.428 0.000 1.024 85 N CA 2.134 54.808 53.050 -0.627 0.000 0.869 85 N CB -1.014 37.304 38.487 -0.281 0.000 1.035 85 N HN 0.476 nan 8.380 nan 0.000 0.434 86 A N -0.405 122.300 122.820 -0.192 0.000 2.172 86 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 86 A C 2.067 179.624 177.584 -0.045 0.000 1.154 86 A CA 1.820 53.799 52.037 -0.095 0.000 0.701 86 A CB -0.773 18.193 19.000 -0.057 0.000 0.789 86 A HN 0.539 nan 8.150 nan 0.000 0.465 87 T N -4.508 110.030 114.554 -0.026 0.000 3.044 87 T HA 0.072 4.421 4.350 -0.000 0.000 0.250 87 T C 1.437 176.235 174.700 0.164 0.000 1.081 87 T CA 0.744 62.883 62.100 0.065 0.000 1.040 87 T CB -0.664 68.254 68.868 0.085 0.000 0.962 87 T HN 0.677 nan 8.240 nan 0.000 0.506 88 H N 1.482 120.568 119.070 0.027 0.000 2.265 88 H HA 0.000 4.556 4.556 -0.000 0.000 0.295 88 H C 2.810 178.162 175.328 0.040 0.000 1.084 88 H CA 1.095 57.169 56.048 0.043 0.000 1.261 88 H CB -0.190 29.610 29.762 0.063 0.000 1.360 88 H HN 0.529 nan 8.280 nan 0.000 0.487 89 A N 1.415 124.323 122.820 0.147 0.000 1.865 89 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 89 A C -0.041 177.569 177.584 0.043 0.000 1.191 89 A CA 1.637 53.704 52.037 0.050 0.000 0.623 89 A CB -1.322 17.669 19.000 -0.016 0.000 0.826 89 A HN 0.380 nan 8.150 nan 0.000 0.444 90 P HA -0.122 nan 4.420 nan 0.000 0.216 90 P C 1.593 178.915 177.300 0.037 0.000 1.153 90 P CA 0.973 64.091 63.100 0.030 0.000 0.848 90 P CB -0.196 31.518 31.700 0.023 0.000 0.787 91 L N -0.663 120.592 121.223 0.053 0.000 2.093 91 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 91 L C 2.790 179.686 176.870 0.043 0.000 1.085 91 L CA 1.360 56.227 54.840 0.045 0.000 0.755 91 L CB -1.035 41.056 42.059 0.053 0.000 0.904 91 L HN -0.057 nan 8.230 nan 0.000 0.435 92 A N -0.106 122.752 122.820 0.062 0.000 1.930 92 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 92 A C 2.412 180.032 177.584 0.060 0.000 1.175 92 A CA 1.460 53.541 52.037 0.073 0.000 0.627 92 A CB -0.482 18.594 19.000 0.127 0.000 0.815 92 A HN 0.290 nan 8.150 nan 0.000 0.443 93 R N -1.063 119.465 120.500 0.047 0.000 2.073 93 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 93 R C 2.072 178.385 176.300 0.021 0.000 1.134 93 R CA 1.650 57.769 56.100 0.032 0.000 0.952 93 R CB -0.394 29.918 30.300 0.020 0.000 0.850 93 R HN 0.452 nan 8.270 nan 0.000 0.433 94 L N 0.464 121.698 121.223 0.018 0.000 2.046 94 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 94 L C 2.231 179.103 176.870 0.003 0.000 1.077 94 L CA 2.090 56.935 54.840 0.008 0.000 0.747 94 L CB -0.634 41.428 42.059 0.006 0.000 0.896 94 L HN 0.224 nan 8.230 nan 0.000 0.432 95 A N -0.531 122.294 122.820 0.009 0.000 1.883 95 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 95 A C 2.270 179.851 177.584 -0.004 0.000 1.186 95 A CA 2.089 54.127 52.037 0.002 0.000 0.624 95 A CB -0.953 18.055 19.000 0.013 0.000 0.822 95 A HN 0.479 nan 8.150 nan 0.000 0.444 96 L N -0.742 120.488 121.223 0.011 0.000 2.017 96 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 96 L C 2.310 179.176 176.870 -0.007 0.000 1.073 96 L CA 1.889 56.732 54.840 0.006 0.000 0.745 96 L CB -0.708 41.370 42.059 0.032 0.000 0.894 96 L HN 0.495 nan 8.230 nan 0.000 0.432 97 N N -0.400 118.299 118.700 -0.002 0.000 2.364 97 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 97 N C 1.412 176.911 175.510 -0.017 0.000 1.022 97 N CA 0.775 53.821 53.050 -0.007 0.000 0.883 97 N CB -0.037 38.448 38.487 -0.003 0.000 0.965 97 N HN 0.303 nan 8.380 nan 0.000 0.438 98 A N 0.122 122.929 122.820 -0.022 0.000 2.278 98 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 98 A C 1.407 178.964 177.584 -0.044 0.000 1.213 98 A CA 0.441 52.459 52.037 -0.031 0.000 0.840 98 A CB -0.368 18.614 19.000 -0.030 0.000 0.866 98 A HN 0.271 nan 8.150 nan 0.000 0.489 99 G N -0.568 108.200 108.800 -0.053 0.000 2.160 99 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 99 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 99 G C 0.027 174.839 174.900 -0.146 0.000 1.008 99 G CA 0.746 45.794 45.100 -0.086 0.000 0.724 99 G HN 0.499 nan 8.290 nan 0.000 0.514 100 K N 0.344 120.671 120.400 -0.122 0.000 2.118 100 K HA 0.656 4.975 4.320 -0.000 0.000 0.254 100 K C 0.484 176.989 176.600 -0.159 0.000 0.961 100 K CA -0.816 55.386 56.287 -0.142 0.000 0.876 100 K CB 0.603 33.075 32.500 -0.046 0.000 1.077 100 K HN 0.316 nan 8.250 nan 0.000 0.440 101 H N 0.070 119.155 119.070 0.025 0.000 2.551 101 H HA 0.363 4.919 4.556 -0.000 0.000 0.358 101 H C -0.475 174.872 175.328 0.031 0.000 1.151 101 H CA -0.279 55.786 56.048 0.029 0.000 1.374 101 H CB 0.919 30.698 29.762 0.029 0.000 1.473 101 H HN 0.080 nan 8.280 nan 0.000 0.574 102 V N 2.776 122.787 119.914 0.162 0.000 2.760 102 V HA 0.212 4.332 4.120 -0.000 0.000 0.309 102 V C -0.288 175.856 176.094 0.083 0.000 1.077 102 V CA -0.794 61.566 62.300 0.099 0.000 0.910 102 V CB 2.404 34.275 31.823 0.079 0.000 1.008 102 V HN 0.420 nan 8.190 nan 0.000 0.424 103 V N 4.839 124.791 119.914 0.063 0.000 2.444 103 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 103 V C -0.458 175.615 176.094 -0.035 0.000 1.022 103 V CA -0.506 61.834 62.300 0.066 0.000 0.850 103 V CB 2.128 34.043 31.823 0.152 0.000 0.992 103 V HN 0.648 nan 8.190 nan 0.000 0.426 104 V N 3.755 123.636 119.914 -0.056 0.000 2.417 104 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 104 V C -0.049 175.948 176.094 -0.163 0.000 1.024 104 V CA -0.731 61.487 62.300 -0.137 0.000 0.861 104 V CB 1.780 33.597 31.823 -0.010 0.000 0.985 104 V HN 0.912 nan 8.190 nan 0.000 0.436 105 D N 3.558 123.792 120.400 -0.277 0.000 2.382 105 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 105 D C 0.337 176.618 176.300 -0.032 0.000 1.146 105 D CA 0.030 53.967 54.000 -0.105 0.000 0.897 105 D CB 0.693 41.445 40.800 -0.080 0.000 1.197 105 D HN 0.460 nan 8.370 nan 0.000 0.432 106 K N 3.251 123.677 120.400 0.043 0.000 2.436 106 K HA 0.171 4.491 4.320 -0.000 0.000 0.275 106 K C -1.991 174.749 176.600 0.234 0.000 0.999 106 K CA -1.063 55.263 56.287 0.064 0.000 0.980 106 K CB 0.344 32.810 32.500 -0.055 0.000 0.919 106 K HN 0.455 nan 8.250 nan 0.000 0.484 107 P HA -0.020 nan 4.420 nan 0.000 0.282 107 P C 0.261 177.775 177.300 0.356 0.000 1.249 107 P CA -0.325 62.898 63.100 0.207 0.000 0.806 107 P CB 0.654 32.444 31.700 0.149 0.000 0.984 108 F N 2.150 122.140 119.950 0.066 0.000 2.027 108 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 108 F C 0.959 176.826 175.800 0.110 0.000 1.129 108 F CA 1.831 59.867 58.000 0.059 0.000 1.195 108 F CB 0.093 39.114 39.000 0.034 0.000 0.960 108 F HN 0.420 nan 8.300 nan 0.000 0.485 109 T N -3.103 111.469 114.554 0.030 0.000 2.696 109 T HA 0.351 4.701 4.350 -0.000 0.000 0.291 109 T C 0.202 174.897 174.700 -0.009 0.000 1.095 109 T CA -0.766 61.274 62.100 -0.100 0.000 1.026 109 T CB 1.574 70.230 68.868 -0.354 0.000 1.390 109 T HN 0.131 nan 8.240 nan 0.000 0.513 110 L N 0.416 121.627 121.223 -0.020 0.000 2.416 110 L HA 0.327 4.667 4.340 -0.000 0.000 0.216 110 L C 0.369 177.261 176.870 0.035 0.000 1.098 110 L CA 0.384 55.238 54.840 0.023 0.000 0.840 110 L CB -0.338 41.721 42.059 -0.002 0.000 0.981 110 L HN 0.815 nan 8.230 nan 0.000 0.462 114 E N 1.678 121.824 120.200 -0.089 0.000 2.106 114 E HA -0.066 4.283 4.350 -0.000 0.000 0.192 114 E C 1.897 178.365 176.600 -0.220 0.000 0.984 114 E CA 1.188 57.514 56.400 -0.124 0.000 0.806 114 E CB 0.042 29.668 29.700 -0.123 0.000 0.750 114 E HN 0.519 nan 8.360 nan 0.000 0.458 115 A N 1.947 124.578 122.820 -0.315 0.000 1.877 115 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 115 A C 2.139 179.628 177.584 -0.159 0.000 1.186 115 A CA 1.293 53.005 52.037 -0.541 0.000 0.620 115 A CB -0.443 18.305 19.000 -0.419 0.000 0.822 115 A HN 0.085 nan 8.150 nan 0.000 0.443 116 R N -0.320 120.146 120.500 -0.057 0.000 2.096 116 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 116 R C 2.093 178.402 176.300 0.016 0.000 1.127 116 R CA 1.549 57.658 56.100 0.015 0.000 0.968 116 R CB -0.328 29.979 30.300 0.012 0.000 0.861 116 R HN 0.705 nan 8.270 nan 0.000 0.440 117 E N 0.683 120.872 120.200 -0.018 0.000 2.072 117 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 117 E C 2.104 178.715 176.600 0.018 0.000 0.985 117 E CA 0.940 57.337 56.400 -0.004 0.000 0.801 117 E CB -0.089 29.599 29.700 -0.021 0.000 0.750 117 E HN 0.300 nan 8.360 nan 0.000 0.452 118 L N 0.789 122.017 121.223 0.009 0.000 2.046 118 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 118 L C 2.512 179.471 176.870 0.148 0.000 1.077 118 L CA 0.929 55.818 54.840 0.081 0.000 0.747 118 L CB -0.427 41.693 42.059 0.102 0.000 0.896 118 L HN 0.171 nan 8.230 nan 0.000 0.432 119 I N 0.084 120.760 120.570 0.178 0.000 2.163 119 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 119 I C 2.837 179.015 176.117 0.102 0.000 1.085 119 I CA 1.340 62.741 61.300 0.168 0.000 1.347 119 I CB -0.482 37.620 38.000 0.169 0.000 1.044 119 I HN 0.215 nan 8.210 nan 0.000 0.408 120 A N 0.566 123.432 122.820 0.076 0.000 1.902 120 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 120 A C 2.247 179.861 177.584 0.050 0.000 1.181 120 A CA 1.544 53.613 52.037 0.054 0.000 0.623 120 A CB -0.782 18.241 19.000 0.039 0.000 0.818 120 A HN 0.383 nan 8.150 nan 0.000 0.443 121 L N -0.215 121.039 121.223 0.052 0.000 2.017 121 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 121 L C 2.697 179.597 176.870 0.050 0.000 1.073 121 L CA 2.229 57.096 54.840 0.044 0.000 0.745 121 L CB -0.837 41.247 42.059 0.042 0.000 0.894 121 L HN 0.339 nan 8.230 nan 0.000 0.432 122 A N -0.864 121.998 122.820 0.069 0.000 1.933 122 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 122 A C 2.137 179.757 177.584 0.060 0.000 1.175 122 A CA 1.853 53.933 52.037 0.071 0.000 0.628 122 A CB -0.598 18.459 19.000 0.095 0.000 0.814 122 A HN 0.643 nan 8.150 nan 0.000 0.444 123 E N -0.707 119.528 120.200 0.059 0.000 2.107 123 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 123 E C 2.044 178.667 176.600 0.039 0.000 0.982 123 E CA 1.093 57.523 56.400 0.050 0.000 0.809 123 E CB -0.148 29.581 29.700 0.049 0.000 0.756 123 E HN 0.870 nan 8.360 nan 0.000 0.459 124 E N 1.263 121.483 120.200 0.035 0.000 2.072 124 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 124 E C 1.440 178.052 176.600 0.021 0.000 0.985 124 E CA 0.888 57.304 56.400 0.025 0.000 0.801 124 E CB 0.257 29.971 29.700 0.022 0.000 0.750 124 E HN -0.082 nan 8.360 nan 0.000 0.452 125 K N 0.556 120.968 120.400 0.021 0.000 2.487 125 K HA 0.010 4.330 4.320 -0.000 0.000 0.192 125 K C 0.031 176.638 176.600 0.011 0.000 1.027 125 K CA 0.277 56.569 56.287 0.009 0.000 1.054 125 K CB 0.140 32.641 32.500 0.002 0.000 0.824 125 K HN 0.278 nan 8.250 nan 0.000 0.510 126 Q N 0.913 120.730 119.800 0.028 0.000 2.451 126 Q HA -0.214 4.125 4.340 -0.000 0.000 0.305 126 Q C -0.519 175.517 176.000 0.060 0.000 1.345 126 Q CA 0.779 56.607 55.803 0.042 0.000 0.854 126 Q CB -0.709 28.050 28.738 0.034 0.000 1.162 126 Q HN 0.119 nan 8.270 nan 0.000 0.440 127 R N 0.298 120.839 120.500 0.068 0.000 2.803 127 R HA 0.514 4.853 4.340 -0.000 0.000 0.276 127 R C -0.352 176.073 176.300 0.209 0.000 0.978 127 R CA -1.102 55.067 56.100 0.114 0.000 0.939 127 R CB 1.339 31.619 30.300 -0.034 0.000 1.179 127 R HN 0.287 nan 8.270 nan 0.000 0.472 128 L N 2.680 124.146 121.223 0.406 0.000 2.367 128 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 128 L C -0.864 176.101 176.870 0.159 0.000 1.129 128 L CA -0.413 54.541 54.840 0.190 0.000 0.839 128 L CB 0.427 42.503 42.059 0.027 0.000 1.133 128 L HN 0.410 nan 8.230 nan 0.000 0.453 129 L N 5.106 126.382 121.223 0.089 0.000 2.385 129 L HA 0.689 5.029 4.340 -0.000 0.000 0.273 129 L C -0.769 176.102 176.870 0.002 0.000 0.990 129 L CA 0.328 55.207 54.840 0.065 0.000 0.821 129 L CB 1.968 44.080 42.059 0.088 0.000 1.279 129 L HN 0.681 nan 8.230 nan 0.000 0.412 130 S N 2.876 118.566 115.700 -0.016 0.000 2.651 130 S HA 0.923 5.393 4.470 -0.000 0.000 0.279 130 S C -1.675 172.875 174.600 -0.083 0.000 1.148 130 S CA -0.456 57.729 58.200 -0.026 0.000 0.837 130 S CB 1.729 64.977 63.200 0.079 0.000 1.138 130 S HN 0.518 nan 8.310 nan 0.000 0.478 131 V N 2.474 122.343 119.914 -0.075 0.000 2.735 131 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 131 V C -0.612 175.429 176.094 -0.089 0.000 1.061 131 V CA -0.685 61.506 62.300 -0.183 0.000 0.913 131 V CB 1.617 33.189 31.823 -0.418 0.000 1.005 131 V HN 0.891 nan 8.190 nan 0.000 0.428 132 F N 4.515 124.232 119.950 -0.387 0.000 2.626 132 F HA 0.215 4.742 4.527 -0.000 0.000 0.374 132 F C 0.835 176.333 175.800 -0.503 0.000 1.184 132 F CA -0.156 57.483 58.000 -0.602 0.000 1.339 132 F CB -0.760 38.011 39.000 -0.382 0.000 1.730 132 F HN 0.498 nan 8.300 nan 0.000 0.650 133 H N 3.652 122.500 119.070 -0.371 0.000 3.014 133 H HA 0.099 4.655 4.556 -0.000 0.000 0.266 133 H C 0.981 176.087 175.328 -0.371 0.000 1.455 133 H CA -0.055 55.810 56.048 -0.305 0.000 1.402 133 H CB -0.008 29.663 29.762 -0.152 0.000 1.626 133 H HN 0.491 nan 8.280 nan 0.000 0.520 134 N N 1.796 120.137 118.700 -0.598 0.000 2.314 134 N HA -0.048 4.691 4.740 -0.000 0.000 0.200 134 N C 0.619 176.093 175.510 -0.059 0.000 1.135 134 N CA -0.219 52.533 53.050 -0.498 0.000 0.835 134 N CB 0.362 38.031 38.487 -1.364 0.000 0.989 134 N HN 0.199 nan 8.380 nan 0.000 0.478 135 R N 0.387 120.827 120.500 -0.101 0.000 2.393 135 R HA 0.249 4.589 4.340 -0.000 0.000 0.244 135 R C 1.009 177.174 176.300 -0.224 0.000 0.920 135 R CA -0.156 55.903 56.100 -0.068 0.000 1.076 135 R CB -0.058 30.220 30.300 -0.038 0.000 1.119 135 R HN 0.307 nan 8.270 nan 0.000 0.524 136 R N -0.341 119.864 120.500 -0.492 0.000 2.307 136 R HA 0.051 4.390 4.340 -0.000 0.000 0.199 136 R C 0.481 176.315 176.300 -0.776 0.000 1.000 136 R CA 0.640 56.183 56.100 -0.928 0.000 1.023 136 R CB 0.203 29.600 30.300 -1.506 0.000 0.908 136 R HN 0.221 nan 8.270 nan 0.000 0.473 137 W N 1.031 122.415 121.300 0.140 0.000 2.599 137 W HA 0.241 4.901 4.660 -0.000 0.000 0.396 137 W C -0.739 175.854 176.519 0.123 0.000 0.944 137 W CA -1.050 56.386 57.345 0.152 0.000 2.042 137 W CB 0.234 29.768 29.460 0.123 0.000 1.184 137 W HN -0.088 nan 8.180 nan 0.000 0.604 138 D N 0.261 120.816 120.400 0.258 0.000 2.382 138 D HA 0.009 4.648 4.640 -0.000 0.000 0.245 138 D C 1.662 178.068 176.300 0.176 0.000 1.120 138 D CA 0.470 54.586 54.000 0.194 0.000 0.890 138 D CB 1.580 42.502 40.800 0.204 0.000 1.201 138 D HN -0.127 nan 8.370 nan 0.000 0.433 139 S N 1.898 117.657 115.700 0.099 0.000 2.365 139 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 139 S C 1.338 175.994 174.600 0.093 0.000 1.039 139 S CA 1.667 59.907 58.200 0.066 0.000 1.033 139 S CB -0.383 62.829 63.200 0.019 0.000 0.887 139 S HN 0.597 nan 8.310 nan 0.000 0.447 140 D N 0.725 121.227 120.400 0.170 0.000 2.097 140 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 140 D C 1.834 178.246 176.300 0.186 0.000 0.989 140 D CA 1.505 55.655 54.000 0.250 0.000 0.827 140 D CB -1.062 39.996 40.800 0.431 0.000 0.966 140 D HN 0.558 nan 8.370 nan 0.000 0.456 141 Y N 1.214 121.599 120.300 0.141 0.000 2.145 141 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 141 Y C 2.188 177.991 175.900 -0.163 0.000 1.145 141 Y CA 1.332 59.374 58.100 -0.096 0.000 1.148 141 Y CB -0.453 38.041 38.460 0.057 0.000 0.981 141 Y HN -0.048 nan 8.280 nan 0.000 0.507 142 L N -0.351 120.777 121.223 -0.159 0.000 2.042 142 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 142 L C 2.700 179.423 176.870 -0.245 0.000 1.076 142 L CA 1.385 56.072 54.840 -0.256 0.000 0.749 142 L CB -1.290 40.741 42.059 -0.047 0.000 0.893 142 L HN 0.451 nan 8.230 nan 0.000 0.432 143 G N 0.262 108.969 108.800 -0.156 0.000 2.433 143 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 143 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 143 G C 1.491 176.272 174.900 -0.199 0.000 1.186 143 G CA 0.439 45.458 45.100 -0.135 0.000 0.779 143 G HN 0.131 nan 8.290 nan 0.000 0.543 144 I N 0.963 121.359 120.570 -0.290 0.000 2.208 144 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 144 I C 2.643 178.576 176.117 -0.307 0.000 1.097 144 I CA 1.131 62.233 61.300 -0.329 0.000 1.363 144 I CB -0.945 36.692 38.000 -0.605 0.000 1.051 144 I HN 0.219 nan 8.210 nan 0.000 0.413 145 R N 0.648 120.871 120.500 -0.461 0.000 2.081 145 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 145 R C 2.312 178.447 176.300 -0.276 0.000 1.131 145 R CA 1.736 57.565 56.100 -0.453 0.000 0.960 145 R CB -0.221 29.661 30.300 -0.698 0.000 0.856 145 R HN 0.459 nan 8.270 nan 0.000 0.436 146 Q N 0.115 119.775 119.800 -0.233 0.000 2.050 146 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 146 Q C 1.958 177.894 176.000 -0.108 0.000 0.980 146 Q CA 2.047 57.762 55.803 -0.146 0.000 0.840 146 Q CB 0.065 28.734 28.738 -0.116 0.000 0.898 146 Q HN 0.282 nan 8.270 nan 0.000 0.424 147 V N 1.093 120.944 119.914 -0.105 0.000 2.343 147 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 147 V C 2.338 178.401 176.094 -0.052 0.000 1.051 147 V CA 1.717 63.977 62.300 -0.066 0.000 1.036 147 V CB -0.523 31.261 31.823 -0.064 0.000 0.654 147 V HN 0.393 nan 8.190 nan 0.000 0.451 148 I N -0.100 120.429 120.570 -0.068 0.000 2.142 148 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 148 I C 2.557 178.641 176.117 -0.056 0.000 1.078 148 I CA 1.831 63.105 61.300 -0.044 0.000 1.343 148 I CB -0.447 37.521 38.000 -0.054 0.000 1.046 148 I HN 0.350 nan 8.210 nan 0.000 0.405 149 E N 0.268 120.414 120.200 -0.089 0.000 2.204 149 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 149 E C 2.153 178.722 176.600 -0.052 0.000 0.990 149 E CA 0.764 57.117 56.400 -0.079 0.000 0.821 149 E CB -0.036 29.603 29.700 -0.102 0.000 0.750 149 E HN 0.499 nan 8.360 nan 0.000 0.477 150 Q N -0.861 118.912 119.800 -0.045 0.000 2.291 150 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 150 Q C 1.260 177.250 176.000 -0.015 0.000 0.976 150 Q CA 0.908 56.694 55.803 -0.027 0.000 0.875 150 Q CB 0.195 28.921 28.738 -0.021 0.000 0.927 150 Q HN 0.452 nan 8.270 nan 0.000 0.450 151 G N -0.691 108.100 108.800 -0.014 0.000 2.176 151 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 151 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 151 G C 0.788 175.694 174.900 0.010 0.000 0.979 151 G CA 0.604 45.703 45.100 -0.003 0.000 0.641 151 G HN 0.371 nan 8.290 nan 0.000 0.530 152 T N 0.708 115.270 114.554 0.014 0.000 2.803 152 T HA -0.029 4.320 4.350 -0.000 0.000 0.269 152 T C 2.183 176.910 174.700 0.045 0.000 1.052 152 T CA 1.443 63.563 62.100 0.032 0.000 1.136 152 T CB -0.114 68.777 68.868 0.037 0.000 0.864 152 T HN 0.452 nan 8.240 nan 0.000 0.467 153 L N 0.148 121.396 121.223 0.040 0.000 2.607 153 L HA 0.342 4.682 4.340 -0.000 0.000 0.228 153 L C 1.658 178.558 176.870 0.050 0.000 1.123 153 L CA -0.174 54.700 54.840 0.057 0.000 0.890 153 L CB -0.922 41.175 42.059 0.064 0.000 1.103 153 L HN 0.429 nan 8.230 nan 0.000 0.468 154 G N 0.939 109.760 108.800 0.035 0.000 2.562 154 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.250 154 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.250 154 G C 0.030 174.943 174.900 0.022 0.000 1.269 154 G CA -0.279 44.838 45.100 0.028 0.000 0.919 154 G HN 0.456 nan 8.290 nan 0.000 0.574 155 A N -0.611 122.220 122.820 0.019 0.000 2.409 155 A HA 0.599 4.919 4.320 -0.000 0.000 0.267 155 A C 0.696 178.282 177.584 0.003 0.000 1.127 155 A CA 0.417 52.456 52.037 0.003 0.000 0.795 155 A CB 0.616 19.618 19.000 0.004 0.000 1.061 155 A HN 1.801 nan 8.150 nan 0.000 0.502 156 V N 4.130 124.023 119.914 -0.034 0.000 2.585 156 V HA 0.093 4.212 4.120 -0.000 0.000 0.296 156 V C 0.880 176.934 176.094 -0.068 0.000 1.035 156 V CA 0.431 62.710 62.300 -0.035 0.000 1.084 156 V CB 0.931 32.717 31.823 -0.062 0.000 0.953 156 V HN 1.006 nan 8.190 nan 0.000 0.483 157 K N 2.190 122.636 120.400 0.076 0.000 2.474 157 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 157 K C 0.233 176.984 176.600 0.251 0.000 1.248 157 K CA 0.234 56.610 56.287 0.149 0.000 0.946 157 K CB 0.505 33.091 32.500 0.144 0.000 1.102 157 K HN 0.848 nan 8.250 nan 0.000 0.541 158 H N -0.602 118.569 119.070 0.169 0.000 3.108 158 H HA 0.322 4.878 4.556 -0.000 0.000 0.329 158 H C -1.914 173.539 175.328 0.208 0.000 0.978 158 H CA -0.683 55.488 56.048 0.204 0.000 1.413 158 H CB 0.659 30.578 29.762 0.263 0.000 1.670 158 H HN -0.114 nan 8.280 nan 0.000 0.512 159 F N 4.545 124.551 119.950 0.093 0.000 2.402 159 F HA 0.373 4.900 4.527 -0.000 0.000 0.355 159 F C -0.837 175.060 175.800 0.162 0.000 1.123 159 F CA -0.467 57.637 58.000 0.173 0.000 1.021 159 F CB 1.218 40.338 39.000 0.199 0.000 1.160 159 F HN 0.589 nan 8.300 nan 0.000 0.451 160 E N 4.267 124.412 120.200 -0.091 0.000 2.199 160 E HA 0.416 4.766 4.350 -0.000 0.000 0.265 160 E C -1.577 174.995 176.600 -0.045 0.000 0.882 160 E CA -0.606 55.817 56.400 0.038 0.000 0.759 160 E CB 1.680 31.534 29.700 0.256 0.000 1.148 160 E HN 0.530 nan 8.360 nan 0.000 0.412 161 S N 3.868 119.603 115.700 0.058 0.000 2.561 161 S HA 0.422 4.892 4.470 -0.000 0.000 0.303 161 S C -1.419 173.213 174.600 0.052 0.000 1.110 161 S CA -0.552 57.613 58.200 -0.058 0.000 1.034 161 S CB 0.630 63.859 63.200 0.048 0.000 1.010 161 S HN 0.576 nan 8.310 nan 0.000 0.482 162 H N 2.526 121.471 119.070 -0.208 0.000 2.679 162 H HA 0.468 5.024 4.556 -0.000 0.000 0.367 162 H C -1.621 173.709 175.328 0.004 0.000 1.162 162 H CA -0.692 55.331 56.048 -0.041 0.000 1.181 162 H CB 1.895 31.645 29.762 -0.020 0.000 1.693 162 H HN 0.592 nan 8.280 nan 0.000 0.538 163 F N 2.815 122.821 119.950 0.093 0.000 2.610 163 F HA 0.264 4.791 4.527 -0.000 0.000 0.355 163 F C -1.514 174.354 175.800 0.114 0.000 1.140 163 F CA -0.545 57.516 58.000 0.101 0.000 1.037 163 F CB 0.756 39.834 39.000 0.130 0.000 1.287 163 F HN 0.413 nan 8.300 nan 0.000 0.457 164 D N 5.485 125.633 120.400 -0.420 0.000 2.732 164 D HA 0.589 5.229 4.640 -0.000 0.000 0.229 164 D C -0.760 175.369 176.300 -0.285 0.000 1.152 164 D CA -0.544 53.347 54.000 -0.180 0.000 0.854 164 D CB 2.535 43.382 40.800 0.078 0.000 1.590 164 D HN 0.563 nan 8.370 nan 0.000 0.468 165 R N 0.157 120.605 120.500 -0.086 0.000 2.752 165 R HA 0.478 4.817 4.340 -0.000 0.000 0.271 165 R C -1.386 175.010 176.300 0.161 0.000 1.026 165 R CA -0.911 55.185 56.100 -0.007 0.000 0.901 165 R CB 1.905 32.177 30.300 -0.046 0.000 1.243 165 R HN 0.318 nan 8.270 nan 0.000 0.463 166 F N 1.746 121.701 119.950 0.008 0.000 2.347 166 F HA 0.455 4.982 4.527 -0.000 0.000 0.366 166 F C -0.559 175.263 175.800 0.037 0.000 1.107 166 F CA -0.530 57.488 58.000 0.031 0.000 1.058 166 F CB 0.696 39.710 39.000 0.023 0.000 1.236 166 F HN 0.246 nan 8.300 nan 0.000 0.456 167 R N 7.179 127.451 120.500 -0.380 0.000 2.718 167 R HA 0.196 4.536 4.340 -0.000 0.000 0.266 167 R C -2.148 173.932 176.300 -0.366 0.000 1.776 167 R CA -1.251 54.657 56.100 -0.321 0.000 1.567 167 R CB 0.845 31.086 30.300 -0.098 0.000 1.336 167 R HN 0.350 nan 8.270 nan 0.000 0.619 168 P HA -0.176 nan 4.420 nan 0.000 0.220 168 P C -0.138 177.053 177.300 -0.182 0.000 1.148 168 P CA 1.197 64.077 63.100 -0.368 0.000 0.803 168 P CB 0.308 31.751 31.700 -0.428 0.000 0.782 169 E N 1.592 121.694 120.200 -0.164 0.000 2.105 169 E HA 0.216 4.566 4.350 -0.000 0.000 0.285 169 E C -0.145 176.417 176.600 -0.064 0.000 1.055 169 E CA -0.704 55.644 56.400 -0.087 0.000 0.843 169 E CB 0.830 30.491 29.700 -0.067 0.000 1.067 169 E HN -0.079 nan 8.360 nan 0.000 0.398 183 G N 1.186 110.008 108.800 0.036 0.000 2.674 183 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 183 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 183 G C 0.051 175.035 174.900 0.139 0.000 1.195 183 G CA -0.275 44.879 45.100 0.089 0.000 0.776 183 G HN 0.834 nan 8.290 nan 0.000 0.654 184 L N 1.482 122.798 121.223 0.154 0.000 2.012 184 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 184 L C 2.528 179.518 176.870 0.200 0.000 1.073 184 L CA 2.827 57.757 54.840 0.150 0.000 0.748 184 L CB -0.637 41.521 42.059 0.166 0.000 0.891 184 L HN 0.803 nan 8.230 nan 0.000 0.431 185 W N -0.728 120.609 121.300 0.062 0.000 2.317 185 W HA -0.347 4.313 4.660 -0.000 0.000 0.318 185 W C 2.261 178.824 176.519 0.072 0.000 1.227 185 W CA 1.531 58.906 57.345 0.050 0.000 1.269 185 W CB -0.391 29.127 29.460 0.096 0.000 1.155 185 W HN 0.187 nan 8.180 nan 0.000 0.484 186 F N 1.611 121.502 119.950 -0.099 0.000 2.216 186 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 186 F C 2.241 177.917 175.800 -0.207 0.000 1.085 186 F CA 2.000 59.867 58.000 -0.222 0.000 1.326 186 F CB -0.756 38.198 39.000 -0.077 0.000 1.027 186 F HN -0.128 nan 8.300 nan 0.000 0.497 187 D N -0.493 119.915 120.400 0.013 0.000 2.149 187 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 187 D C 2.217 178.414 176.300 -0.172 0.000 0.967 187 D CA 1.227 55.185 54.000 -0.069 0.000 0.848 187 D CB -0.304 40.463 40.800 -0.055 0.000 0.998 187 D HN 0.250 nan 8.370 nan 0.000 0.474 188 L N 0.207 121.303 121.223 -0.212 0.000 2.556 188 L HA 0.256 4.596 4.340 -0.000 0.000 0.226 188 L C 2.398 179.156 176.870 -0.186 0.000 1.089 188 L CA 0.296 54.995 54.840 -0.235 0.000 0.864 188 L CB -0.044 41.693 42.059 -0.537 0.000 1.067 188 L HN -0.018 nan 8.230 nan 0.000 0.477 189 G N 1.407 109.967 108.800 -0.400 0.000 2.440 189 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 189 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 189 G C -0.711 173.796 174.900 -0.656 0.000 1.154 189 G CA 0.790 45.401 45.100 -0.814 0.000 0.767 189 G HN 0.270 nan 8.290 nan 0.000 0.552 190 P HA -0.211 nan 4.420 nan 0.000 0.215 190 P C 1.770 178.973 177.300 -0.161 0.000 1.163 190 P CA 1.803 64.734 63.100 -0.283 0.000 0.894 190 P CB -0.227 31.376 31.700 -0.160 0.000 0.791 191 H N -1.319 117.641 119.070 -0.183 0.000 2.428 191 H HA 0.006 4.562 4.556 -0.000 0.000 0.296 191 H C 1.765 177.012 175.328 -0.134 0.000 1.062 191 H CA 0.898 56.855 56.048 -0.151 0.000 1.350 191 H CB -1.154 28.530 29.762 -0.130 0.000 1.403 191 H HN 0.023 nan 8.280 nan 0.000 0.533 192 L N 1.170 121.914 121.223 -0.798 0.000 2.017 192 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 192 L C 2.852 179.623 176.870 -0.165 0.000 1.073 192 L CA 1.171 55.729 54.840 -0.469 0.000 0.745 192 L CB -0.795 41.046 42.059 -0.364 0.000 0.894 192 L HN 0.243 nan 8.230 nan 0.000 0.432 193 I N -0.868 119.585 120.570 -0.195 0.000 2.163 193 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 193 I C 2.231 178.257 176.117 -0.152 0.000 1.081 193 I CA 1.493 62.724 61.300 -0.116 0.000 1.353 193 I CB -0.372 37.527 38.000 -0.168 0.000 1.054 193 I HN 0.254 nan 8.210 nan 0.000 0.407 194 D N 0.690 120.938 120.400 -0.254 0.000 2.116 194 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 194 D C 2.226 178.341 176.300 -0.309 0.000 0.998 194 D CA 1.707 55.499 54.000 -0.347 0.000 0.836 194 D CB 0.007 40.501 40.800 -0.510 0.000 0.951 194 D HN 0.318 nan 8.370 nan 0.000 0.449 195 Q N -0.419 119.194 119.800 -0.311 0.000 2.084 195 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 195 Q C 2.277 178.192 176.000 -0.141 0.000 0.978 195 Q CA 1.508 57.081 55.803 -0.382 0.000 0.844 195 Q CB -0.215 28.313 28.738 -0.350 0.000 0.898 195 Q HN 0.381 nan 8.270 nan 0.000 0.426 196 A N 0.825 123.622 122.820 -0.039 0.000 1.877 196 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 196 A C 2.061 179.604 177.584 -0.068 0.000 1.186 196 A CA 1.149 53.173 52.037 -0.022 0.000 0.620 196 A CB -0.701 18.412 19.000 0.188 0.000 0.822 196 A HN 0.292 nan 8.150 nan 0.000 0.443 197 L N -0.866 120.318 121.223 -0.065 0.000 2.046 197 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 197 L C 2.884 179.640 176.870 -0.190 0.000 1.077 197 L CA 1.157 55.943 54.840 -0.091 0.000 0.747 197 L CB -0.651 41.344 42.059 -0.108 0.000 0.896 197 L HN 0.397 nan 8.230 nan 0.000 0.432 198 Q N 0.095 119.784 119.800 -0.186 0.000 2.084 198 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 198 Q C 2.363 178.280 176.000 -0.138 0.000 0.978 198 Q CA 1.524 57.248 55.803 -0.133 0.000 0.844 198 Q CB -0.219 28.441 28.738 -0.130 0.000 0.898 198 Q HN 0.554 nan 8.270 nan 0.000 0.426 199 L N -1.344 119.655 121.223 -0.373 0.000 2.095 199 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 199 L C 1.372 177.776 176.870 -0.776 0.000 1.080 199 L CA 0.941 55.323 54.840 -0.763 0.000 0.759 199 L CB -0.106 41.028 42.059 -1.541 0.000 0.914 199 L HN 0.132 nan 8.230 nan 0.000 0.439 200 F N -0.983 118.813 119.950 -0.256 0.000 2.706 200 F HA 0.458 4.985 4.527 -0.000 0.000 0.313 200 F C 1.282 176.783 175.800 -0.497 0.000 1.096 200 F CA 0.069 57.855 58.000 -0.356 0.000 1.219 200 F CB -0.209 38.395 39.000 -0.659 0.000 1.051 200 F HN 0.067 nan 8.300 nan 0.000 0.568 201 G N 1.220 109.606 108.800 -0.690 0.000 2.681 201 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 201 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 201 G C -0.599 174.298 174.900 -0.005 0.000 1.353 201 G CA -0.856 43.889 45.100 -0.592 0.000 0.872 201 G HN 0.138 nan 8.290 nan 0.000 0.557 202 L N 2.460 123.684 121.223 0.002 0.000 2.380 202 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 202 L C -1.129 175.666 176.870 -0.126 0.000 1.138 202 L CA -1.484 53.348 54.840 -0.014 0.000 0.832 202 L CB 0.801 42.831 42.059 -0.048 0.000 1.124 202 L HN 0.533 nan 8.230 nan 0.000 0.454 203 P HA 0.050 nan 4.420 nan 0.000 0.276 203 P C -0.341 176.665 177.300 -0.490 0.000 1.252 203 P CA -0.522 61.960 63.100 -1.030 0.000 0.802 203 P CB 1.226 32.375 31.700 -0.919 0.000 1.035 204 Q N 0.751 120.281 119.800 -0.450 0.000 2.187 204 Q HA 0.002 4.342 4.340 -0.000 0.000 0.199 204 Q C 0.307 176.196 176.000 -0.185 0.000 0.957 204 Q CA 0.868 56.535 55.803 -0.228 0.000 0.857 204 Q CB 0.178 28.817 28.738 -0.165 0.000 0.929 204 Q HN 0.654 nan 8.270 nan 0.000 0.453 205 S N -1.982 113.586 115.700 -0.220 0.000 2.596 205 S HA 0.632 5.101 4.470 -0.000 0.000 0.270 205 S C -1.143 173.361 174.600 -0.159 0.000 1.155 205 S CA -1.037 57.073 58.200 -0.150 0.000 0.827 205 S CB 2.053 65.188 63.200 -0.109 0.000 1.130 205 S HN -0.051 nan 8.310 nan 0.000 0.467 206 V N 1.946 121.795 119.914 -0.107 0.000 2.588 206 V HA 0.670 4.790 4.120 -0.000 0.000 0.304 206 V C -0.862 175.186 176.094 -0.077 0.000 1.042 206 V CA -0.439 61.805 62.300 -0.093 0.000 0.877 206 V CB 1.695 33.484 31.823 -0.056 0.000 0.996 206 V HN 0.923 nan 8.190 nan 0.000 0.425 207 Q N 2.166 121.911 119.800 -0.090 0.000 2.340 207 Q HA 0.722 5.062 4.340 -0.000 0.000 0.268 207 Q C -0.562 175.367 176.000 -0.119 0.000 1.031 207 Q CA -0.387 55.368 55.803 -0.079 0.000 0.804 207 Q CB 2.313 31.016 28.738 -0.057 0.000 1.286 207 Q HN 0.967 nan 8.270 nan 0.000 0.448 208 G N 2.540 111.272 108.800 -0.113 0.000 2.571 208 G HA2 0.449 4.409 3.960 -0.000 0.000 0.304 208 G HA3 0.449 4.409 3.960 -0.000 0.000 0.304 208 G C -1.300 173.545 174.900 -0.092 0.000 1.314 208 G CA -0.435 44.554 45.100 -0.185 0.000 0.975 208 G HN 0.510 nan 8.290 nan 0.000 0.485 209 N N 1.015 119.669 118.700 -0.075 0.000 2.558 209 N HA 0.385 5.125 4.740 -0.000 0.000 0.285 209 N C -1.229 174.361 175.510 0.132 0.000 1.112 209 N CA -0.364 52.749 53.050 0.105 0.000 0.857 209 N CB 1.330 39.994 38.487 0.296 0.000 1.376 209 N HN 0.397 nan 8.380 nan 0.000 0.526 210 I N 1.882 122.506 120.570 0.090 0.000 2.509 210 I HA 0.768 4.938 4.170 -0.000 0.000 0.293 210 I C -0.079 176.145 176.117 0.180 0.000 1.020 210 I CA -0.742 60.622 61.300 0.107 0.000 1.088 210 I CB 1.918 39.902 38.000 -0.027 0.000 1.267 210 I HN 0.497 nan 8.210 nan 0.000 0.430 211 A N 3.368 126.345 122.820 0.261 0.000 2.602 211 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 211 A C -0.922 176.744 177.584 0.137 0.000 1.114 211 A CA -0.551 51.574 52.037 0.146 0.000 0.683 211 A CB 1.909 20.930 19.000 0.035 0.000 1.281 211 A HN 0.525 nan 8.150 nan 0.000 0.416 212 T N 2.097 116.687 114.554 0.060 0.000 2.874 212 T HA 0.478 4.828 4.350 -0.000 0.000 0.321 212 T C 0.612 175.318 174.700 0.009 0.000 1.075 212 T CA -0.138 61.993 62.100 0.051 0.000 0.966 212 T CB 0.096 68.983 68.868 0.032 0.000 1.001 212 T HN 0.452 nan 8.240 nan 0.000 0.476 213 L N 1.339 122.571 121.223 0.015 0.000 2.537 213 L HA 0.336 4.676 4.340 -0.000 0.000 0.224 213 L C 1.352 178.217 176.870 -0.009 0.000 1.065 213 L CA -0.107 54.714 54.840 -0.031 0.000 0.860 213 L CB 0.085 42.092 42.059 -0.086 0.000 1.086 213 L HN 0.335 nan 8.230 nan 0.000 0.482 214 R N 1.394 121.904 120.500 0.016 0.000 2.623 214 R HA 0.013 4.352 4.340 -0.000 0.000 0.271 214 R C -0.310 175.987 176.300 -0.006 0.000 1.043 214 R CA -0.178 55.924 56.100 0.004 0.000 1.083 214 R CB 0.311 30.612 30.300 0.001 0.000 0.974 214 R HN -0.068 nan 8.270 nan 0.000 0.436 215 D N 0.892 121.285 120.400 -0.011 0.000 2.382 215 D HA 0.138 4.778 4.640 -0.000 0.000 0.259 215 D C 1.023 177.315 176.300 -0.012 0.000 1.224 215 D CA 1.699 55.692 54.000 -0.012 0.000 0.894 215 D CB 0.464 41.258 40.800 -0.010 0.000 1.127 215 D HN 0.653 nan 8.370 nan 0.000 0.487 216 G N 2.504 111.298 108.800 -0.010 0.000 2.194 216 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.236 216 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.236 216 G C 0.518 175.414 174.900 -0.006 0.000 0.987 216 G CA 0.088 45.183 45.100 -0.009 0.000 0.635 216 G HN 0.905 nan 8.290 nan 0.000 0.520 217 A N 0.060 122.878 122.820 -0.003 0.000 2.386 217 A HA 0.667 4.987 4.320 -0.000 0.000 0.248 217 A C 0.909 178.496 177.584 0.005 0.000 1.082 217 A CA 0.969 53.009 52.037 0.004 0.000 0.789 217 A CB 0.287 19.296 19.000 0.015 0.000 1.025 217 A HN 0.443 nan 8.150 nan 0.000 0.490 218 E N 0.255 120.459 120.200 0.007 0.000 2.601 218 E HA 0.231 4.580 4.350 -0.000 0.000 0.219 218 E C -0.607 175.998 176.600 0.009 0.000 0.964 218 E CA 0.228 56.630 56.400 0.004 0.000 1.050 218 E CB 0.376 30.075 29.700 -0.002 0.000 1.068 218 E HN 0.721 nan 8.360 nan 0.000 0.496 219 I N 1.098 121.680 120.570 0.020 0.000 2.828 219 I HA 0.213 4.383 4.170 -0.000 0.000 0.302 219 I C -0.322 175.829 176.117 0.057 0.000 1.101 219 I CA -1.660 59.658 61.300 0.030 0.000 1.031 219 I CB 1.557 39.572 38.000 0.026 0.000 1.231 219 I HN -0.115 nan 8.210 nan 0.000 0.427 220 N N 1.520 120.266 118.700 0.077 0.000 2.357 220 N HA 0.013 4.753 4.740 -0.000 0.000 0.257 220 N C -0.339 175.253 175.510 0.136 0.000 1.250 220 N CA -0.006 53.113 53.050 0.116 0.000 0.862 220 N CB 0.364 38.935 38.487 0.139 0.000 1.066 220 N HN 0.730 nan 8.380 nan 0.000 0.468 221 D N -0.216 120.282 120.400 0.164 0.000 2.556 221 D HA 0.118 4.758 4.640 -0.000 0.000 0.237 221 D C -1.233 175.223 176.300 0.259 0.000 1.296 221 D CA -0.415 53.690 54.000 0.176 0.000 0.807 221 D CB -0.575 40.307 40.800 0.137 0.000 1.084 221 D HN 0.654 nan 8.370 nan 0.000 0.510 222 W N 1.251 122.563 121.300 0.021 0.000 3.132 222 W HA 0.670 5.330 4.660 -0.000 0.000 0.337 222 W C -1.970 174.506 176.519 -0.072 0.000 1.082 222 W CA -0.651 56.677 57.345 -0.028 0.000 1.242 222 W CB 1.615 31.079 29.460 0.006 0.000 1.354 222 W HN 0.028 nan 8.180 nan 0.000 0.461 223 A N 5.106 127.628 122.820 -0.496 0.000 2.375 223 A HA 0.492 4.812 4.320 -0.000 0.000 0.295 223 A C -2.039 174.999 177.584 -0.911 0.000 1.066 223 A CA -0.504 51.222 52.037 -0.518 0.000 0.722 223 A CB 1.177 20.024 19.000 -0.255 0.000 1.206 223 A HN 0.675 nan 8.150 nan 0.000 0.435 224 H N 2.803 121.326 119.070 -0.911 0.000 2.860 224 H HA 0.567 5.122 4.556 -0.000 0.000 0.312 224 H C -1.798 173.274 175.328 -0.427 0.000 0.995 224 H CA -0.218 55.427 56.048 -0.671 0.000 1.311 224 H CB 1.315 30.667 29.762 -0.684 0.000 1.478 224 H HN 0.397 nan 8.280 nan 0.000 0.508 225 V N 5.925 125.443 119.914 -0.659 0.000 2.540 225 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 225 V C -0.212 175.662 176.094 -0.366 0.000 1.035 225 V CA -0.792 61.207 62.300 -0.503 0.000 0.873 225 V CB 2.038 33.499 31.823 -0.602 0.000 0.992 225 V HN 0.455 nan 8.190 nan 0.000 0.428 226 V N 5.758 125.524 119.914 -0.247 0.000 2.448 226 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 226 V C -0.649 175.374 176.094 -0.118 0.000 1.025 226 V CA -0.607 61.593 62.300 -0.167 0.000 0.859 226 V CB 1.663 33.410 31.823 -0.127 0.000 0.988 226 V HN 0.575 nan 8.190 nan 0.000 0.431 227 L N 5.405 126.577 121.223 -0.085 0.000 2.265 227 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 227 L C 0.257 177.010 176.870 -0.196 0.000 1.033 227 L CA -0.056 54.707 54.840 -0.128 0.000 0.814 227 L CB 1.052 43.094 42.059 -0.028 0.000 1.203 227 L HN 0.547 nan 8.230 nan 0.000 0.423 228 N N 3.908 122.442 118.700 -0.276 0.000 2.419 228 N HA 0.278 5.017 4.740 -0.000 0.000 0.264 228 N C -0.911 174.338 175.510 -0.435 0.000 1.031 228 N CA -0.158 52.738 53.050 -0.257 0.000 0.951 228 N CB 1.059 39.445 38.487 -0.168 0.000 1.101 228 N HN 0.357 nan 8.380 nan 0.000 0.488 229 Y N 1.230 121.340 120.300 -0.318 0.000 2.567 229 Y HA 0.316 4.866 4.550 -0.000 0.000 0.333 229 Y C -1.154 174.643 175.900 -0.172 0.000 1.106 229 Y CA -1.818 56.100 58.100 -0.303 0.000 1.157 229 Y CB 1.029 39.108 38.460 -0.634 0.000 1.277 229 Y HN 0.391 nan 8.280 nan 0.000 0.490 230 P HA -0.170 nan 4.420 nan 0.000 0.216 230 P C 0.296 177.639 177.300 0.072 0.000 1.150 230 P CA 2.231 65.366 63.100 0.059 0.000 0.843 230 P CB 0.285 32.030 31.700 0.075 0.000 0.787 231 A N -1.859 121.038 122.820 0.128 0.000 2.571 231 A HA 0.241 4.561 4.320 -0.000 0.000 0.274 231 A C 0.236 177.931 177.584 0.185 0.000 1.196 231 A CA -0.147 51.967 52.037 0.129 0.000 0.957 231 A CB -0.402 18.667 19.000 0.114 0.000 1.150 231 A HN 0.335 nan 8.150 nan 0.000 0.539 232 H N -2.045 117.025 119.070 -0.000 0.000 2.950 232 H HA 0.525 5.081 4.556 -0.000 0.000 0.307 232 H C -1.952 173.366 175.328 -0.017 0.000 1.403 232 H CA -0.921 55.098 56.048 -0.048 0.000 1.145 232 H CB 0.407 30.064 29.762 -0.175 0.000 1.844 232 H HN -0.115 nan 8.280 nan 0.000 0.515 233 K N 1.175 121.536 120.400 -0.065 0.000 2.259 233 K HA 0.576 4.896 4.320 -0.000 0.000 0.249 233 K C -0.878 175.663 176.600 -0.099 0.000 0.942 233 K CA -1.056 55.158 56.287 -0.122 0.000 0.816 233 K CB 3.115 35.564 32.500 -0.085 0.000 1.155 233 K HN 0.385 nan 8.250 nan 0.000 0.428 234 V N 3.810 123.692 119.914 -0.053 0.000 2.531 234 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 234 V C -0.351 175.752 176.094 0.014 0.000 1.034 234 V CA -0.782 61.568 62.300 0.083 0.000 0.865 234 V CB 1.662 33.613 31.823 0.212 0.000 0.995 234 V HN 0.590 nan 8.190 nan 0.000 0.424 235 I N 6.107 126.680 120.570 0.005 0.000 2.389 235 I HA 0.481 4.650 4.170 -0.000 0.000 0.288 235 I C -0.807 175.292 176.117 -0.030 0.000 0.999 235 I CA -0.445 60.798 61.300 -0.094 0.000 1.129 235 I CB 1.693 39.623 38.000 -0.116 0.000 1.288 235 I HN 0.319 nan 8.210 nan 0.000 0.444 236 L N 6.216 127.375 121.223 -0.107 0.000 2.313 236 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 236 L C -0.865 175.889 176.870 -0.193 0.000 1.013 236 L CA -0.686 54.125 54.840 -0.049 0.000 0.816 236 L CB 1.528 43.642 42.059 0.091 0.000 1.236 236 L HN 0.562 nan 8.230 nan 0.000 0.419 237 H N 1.874 120.727 119.070 -0.361 0.000 2.667 237 H HA 0.566 5.122 4.556 -0.000 0.000 0.353 237 H C -1.429 173.729 175.328 -0.283 0.000 1.072 237 H CA -0.302 55.457 56.048 -0.481 0.000 1.214 237 H CB 1.613 30.886 29.762 -0.815 0.000 1.600 237 H HN 0.660 nan 8.280 nan 0.000 0.527 238 C N 3.389 122.321 119.300 -0.613 0.000 2.498 238 C HA 0.825 5.284 4.460 -0.000 0.000 0.316 238 C C -0.291 174.506 174.990 -0.322 0.000 1.209 238 C CA -0.452 58.454 59.018 -0.188 0.000 1.518 238 C CB 0.808 28.579 27.740 0.052 0.000 2.147 238 C HN 0.831 nan 8.230 nan 0.000 0.483 242 V N 0.837 120.999 119.914 0.414 0.000 2.385 242 V HA 0.311 4.431 4.120 -0.000 0.000 0.277 242 V C 0.997 177.189 176.094 0.164 0.000 1.012 242 V CA 0.265 62.720 62.300 0.258 0.000 0.832 242 V CB 1.505 33.438 31.823 0.184 0.000 1.028 242 V HN 0.584 nan 8.190 nan 0.000 0.436 243 A N 3.195 125.946 122.820 -0.114 0.000 2.015 243 A HA 0.536 4.856 4.320 -0.000 0.000 0.219 243 A C 1.181 178.621 177.584 -0.240 0.000 1.163 243 A CA 1.403 53.097 52.037 -0.572 0.000 0.646 243 A CB -0.066 18.366 19.000 -0.946 0.000 0.806 243 A HN 1.334 nan 8.150 nan 0.000 0.448 244 G N -5.506 103.222 108.800 -0.121 0.000 2.328 244 G HA2 0.535 4.495 3.960 -0.000 0.000 0.295 244 G HA3 0.535 4.495 3.960 -0.000 0.000 0.295 244 G C 0.499 175.370 174.900 -0.049 0.000 1.413 244 G CA 0.529 45.582 45.100 -0.078 0.000 0.817 244 G HN 1.612 nan 8.290 nan 0.000 0.546 245 G N -1.400 107.373 108.800 -0.046 0.000 2.213 245 G HA2 0.102 4.062 3.960 -0.000 0.000 0.226 245 G HA3 0.102 4.062 3.960 -0.000 0.000 0.226 245 G C 0.754 175.620 174.900 -0.057 0.000 0.992 245 G CA 1.103 46.178 45.100 -0.042 0.000 0.632 245 G HN 2.292 nan 8.290 nan 0.000 0.511 246 S N -0.339 115.320 115.700 -0.067 0.000 2.690 246 S HA 0.851 5.321 4.470 -0.000 0.000 0.291 246 S C -0.108 174.392 174.600 -0.165 0.000 1.138 246 S CA 0.271 58.386 58.200 -0.142 0.000 1.013 246 S CB 2.308 65.442 63.200 -0.110 0.000 1.053 246 S HN 0.786 nan 8.310 nan 0.000 0.539 247 S N 0.473 116.012 115.700 -0.269 0.000 2.503 247 S HA 0.453 4.922 4.470 -0.000 0.000 0.301 247 S C 0.784 175.248 174.600 -0.227 0.000 1.087 247 S CA -0.844 57.244 58.200 -0.187 0.000 1.042 247 S CB 1.778 64.900 63.200 -0.131 0.000 1.043 247 S HN 0.797 nan 8.310 nan 0.000 0.489 248 R N 1.421 121.837 120.500 -0.141 0.000 2.096 248 R HA 0.031 4.371 4.340 -0.000 0.000 0.240 248 R C -0.719 175.327 176.300 -0.423 0.000 1.139 248 R CA 1.875 57.841 56.100 -0.223 0.000 0.952 248 R CB -0.227 29.996 30.300 -0.127 0.000 0.854 248 R HN 0.556 nan 8.270 nan 0.000 0.436 249 F N -1.762 118.143 119.950 -0.076 0.000 2.578 249 F HA 0.439 4.966 4.527 -0.000 0.000 0.311 249 F C -0.786 174.906 175.800 -0.180 0.000 1.094 249 F CA -0.667 57.242 58.000 -0.152 0.000 0.923 249 F CB 2.662 41.572 39.000 -0.149 0.000 1.230 249 F HN -0.303 nan 8.300 nan 0.000 0.450 250 T N 2.565 117.105 114.554 -0.023 0.000 3.031 250 T HA 0.606 4.955 4.350 -0.000 0.000 0.305 250 T C -1.435 173.113 174.700 -0.254 0.000 0.985 250 T CA -0.572 61.440 62.100 -0.146 0.000 1.008 250 T CB 1.421 70.205 68.868 -0.140 0.000 1.005 250 T HN 0.285 nan 8.240 nan 0.000 0.444 251 V N 4.911 124.642 119.914 -0.306 0.000 2.577 251 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 251 V C -0.867 175.068 176.094 -0.265 0.000 1.042 251 V CA -0.944 61.239 62.300 -0.195 0.000 0.872 251 V CB 1.699 33.532 31.823 0.017 0.000 0.998 251 V HN 0.833 nan 8.190 nan 0.000 0.423 252 H N 2.770 121.918 119.070 0.130 0.000 2.489 252 H HA 0.771 5.327 4.556 -0.000 0.000 0.343 252 H C 0.255 175.639 175.328 0.094 0.000 1.086 252 H CA -0.223 55.868 56.048 0.071 0.000 1.198 252 H CB 2.403 32.160 29.762 -0.009 0.000 1.490 252 H HN 0.856 nan 8.280 nan 0.000 0.504 253 G N 0.539 109.449 108.800 0.184 0.000 2.816 253 G HA2 0.209 4.169 3.960 -0.000 0.000 0.288 253 G HA3 0.209 4.169 3.960 -0.000 0.000 0.288 253 G C 0.053 175.010 174.900 0.094 0.000 1.334 253 G CA -0.831 44.340 45.100 0.118 0.000 0.978 253 G HN 0.549 nan 8.290 nan 0.000 0.493 254 D N -1.336 119.104 120.400 0.065 0.000 2.363 254 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 254 D C 1.257 177.585 176.300 0.046 0.000 1.020 254 D CA 0.663 54.693 54.000 0.050 0.000 0.892 254 D CB 0.520 41.343 40.800 0.039 0.000 0.900 254 D HN 0.385 nan 8.370 nan 0.000 0.531 255 K N -1.004 119.429 120.400 0.055 0.000 2.425 255 K HA 0.416 4.736 4.320 -0.000 0.000 0.201 255 K C 0.536 177.180 176.600 0.073 0.000 1.128 255 K CA 0.214 56.533 56.287 0.054 0.000 1.000 255 K CB 1.555 34.083 32.500 0.046 0.000 0.961 255 K HN 0.205 nan 8.250 nan 0.000 0.555 256 G N -0.504 108.351 108.800 0.092 0.000 2.320 256 G HA2 0.256 4.216 3.960 -0.000 0.000 0.296 256 G HA3 0.256 4.216 3.960 -0.000 0.000 0.296 256 G C -1.458 173.536 174.900 0.158 0.000 1.306 256 G CA -0.665 44.511 45.100 0.126 0.000 0.836 256 G HN -0.063 nan 8.290 nan 0.000 0.517 257 S N -1.931 113.895 115.700 0.209 0.000 2.632 257 S HA 0.855 5.325 4.470 -0.000 0.000 0.289 257 S C -1.291 173.426 174.600 0.194 0.000 1.115 257 S CA -0.584 57.755 58.200 0.233 0.000 0.889 257 S CB 2.000 65.411 63.200 0.352 0.000 1.116 257 S HN 1.621 nan 8.310 nan 0.000 0.486 258 V N 2.177 122.152 119.914 0.102 0.000 2.777 258 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 258 V C -2.151 173.959 176.094 0.027 0.000 1.112 258 V CA -0.537 61.789 62.300 0.044 0.000 0.917 258 V CB 1.508 33.318 31.823 -0.022 0.000 1.018 258 V HN 0.756 nan 8.190 nan 0.000 0.426 259 I N 5.805 126.406 120.570 0.051 0.000 2.509 259 I HA 0.632 4.802 4.170 -0.000 0.000 0.293 259 I C -0.506 175.630 176.117 0.032 0.000 1.020 259 I CA -0.528 60.801 61.300 0.048 0.000 1.088 259 I CB 2.017 40.075 38.000 0.097 0.000 1.267 259 I HN 0.536 nan 8.210 nan 0.000 0.430 260 K N 4.842 125.282 120.400 0.067 0.000 2.449 260 K HA 0.735 5.055 4.320 -0.000 0.000 0.257 260 K C 0.290 176.926 176.600 0.059 0.000 0.989 260 K CA -0.263 56.074 56.287 0.084 0.000 0.916 260 K CB 1.315 33.930 32.500 0.191 0.000 1.136 260 K HN 0.640 nan 8.250 nan 0.000 0.439 261 A N 4.621 127.454 122.820 0.023 0.000 1.845 261 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 261 A C 1.034 178.612 177.584 -0.010 0.000 1.195 261 A CA 1.065 53.099 52.037 -0.004 0.000 0.616 261 A CB -0.257 18.739 19.000 -0.007 0.000 0.832 261 A HN 0.662 nan 8.150 nan 0.000 0.443 262 R N -0.707 119.797 120.500 0.006 0.000 2.532 262 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 262 R C -0.206 176.109 176.300 0.026 0.000 1.032 262 R CA 0.006 56.108 56.100 0.004 0.000 1.089 262 R CB 0.977 31.279 30.300 0.004 0.000 1.098 262 R HN 0.398 nan 8.270 nan 0.000 0.526 263 A N 1.915 124.745 122.820 0.016 0.000 2.271 263 A HA 0.125 4.445 4.320 -0.000 0.000 0.288 263 A C -0.396 177.219 177.584 0.052 0.000 1.094 263 A CA -0.569 51.495 52.037 0.044 0.000 0.828 263 A CB 0.460 19.479 19.000 0.033 0.000 1.091 263 A HN 0.900 nan 8.150 nan 0.000 0.493 264 D N -0.047 120.399 120.400 0.076 0.000 2.478 264 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 264 D C 0.622 176.925 176.300 0.004 0.000 1.154 264 D CA 0.591 54.614 54.000 0.039 0.000 0.874 264 D CB 0.674 41.509 40.800 0.059 0.000 1.198 264 D HN 0.608 nan 8.370 nan 0.000 0.455 265 Q N 1.217 120.988 119.800 -0.049 0.000 2.198 265 Q HA 0.057 4.396 4.340 -0.000 0.000 0.209 265 Q C 1.314 177.247 176.000 -0.112 0.000 0.848 265 Q CA -0.155 55.617 55.803 -0.052 0.000 0.974 265 Q CB 0.262 28.974 28.738 -0.043 0.000 1.115 265 Q HN 0.486 nan 8.270 nan 0.000 0.494 266 Q N 1.382 121.055 119.800 -0.211 0.000 2.096 266 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 266 Q C 1.768 177.714 176.000 -0.090 0.000 0.982 266 Q CA 1.869 57.446 55.803 -0.377 0.000 0.850 266 Q CB -0.020 28.416 28.738 -0.502 0.000 0.901 266 Q HN 0.604 nan 8.270 nan 0.000 0.422 267 E N 0.293 120.499 120.200 0.011 0.000 2.058 267 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 267 E C 1.943 178.577 176.600 0.057 0.000 0.997 267 E CA 1.441 57.885 56.400 0.073 0.000 0.801 267 E CB 0.102 29.933 29.700 0.218 0.000 0.746 267 E HN 0.192 nan 8.360 nan 0.000 0.450 268 S N 0.619 116.356 115.700 0.062 0.000 2.382 268 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 268 S C 1.905 176.540 174.600 0.059 0.000 1.027 268 S CA 1.195 59.434 58.200 0.065 0.000 0.991 268 S CB -0.213 63.018 63.200 0.052 0.000 0.823 268 S HN 0.336 nan 8.310 nan 0.000 0.469 269 Q N 0.636 120.472 119.800 0.059 0.000 2.050 269 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 269 Q C 2.235 178.312 176.000 0.129 0.000 0.980 269 Q CA 1.075 56.948 55.803 0.117 0.000 0.840 269 Q CB -0.395 28.450 28.738 0.178 0.000 0.898 269 Q HN 0.467 nan 8.270 nan 0.000 0.424 270 L N 0.416 121.703 121.223 0.107 0.000 2.012 270 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 270 L C 2.344 179.173 176.870 -0.068 0.000 1.073 270 L CA 1.007 55.821 54.840 -0.044 0.000 0.748 270 L CB -0.420 41.445 42.059 -0.324 0.000 0.891 270 L HN 0.275 nan 8.230 nan 0.000 0.431 271 L N -0.415 120.800 121.223 -0.013 0.000 2.131 271 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 271 L C 2.495 179.396 176.870 0.051 0.000 1.092 271 L CA 1.047 55.921 54.840 0.057 0.000 0.759 271 L CB -0.565 41.569 42.059 0.126 0.000 0.903 271 L HN 0.249 nan 8.230 nan 0.000 0.435 272 A N -0.606 122.241 122.820 0.046 0.000 2.238 272 A HA 0.293 4.613 4.320 -0.000 0.000 0.208 272 A C 1.671 179.272 177.584 0.029 0.000 1.177 272 A CA 0.662 52.725 52.037 0.043 0.000 0.804 272 A CB -0.415 18.615 19.000 0.050 0.000 0.823 272 A HN 0.511 nan 8.150 nan 0.000 0.482 273 G N -1.059 107.748 108.800 0.011 0.000 2.147 273 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 273 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 273 G C 0.151 175.047 174.900 -0.008 0.000 1.005 273 G CA 0.143 45.237 45.100 -0.010 0.000 0.713 273 G HN 0.740 nan 8.290 nan 0.000 0.515 274 V N 0.587 120.516 119.914 0.025 0.000 2.637 274 V HA 0.308 4.428 4.120 -0.000 0.000 0.296 274 V C 1.342 177.409 176.094 -0.046 0.000 1.046 274 V CA -0.384 61.943 62.300 0.044 0.000 1.066 274 V CB 1.682 33.600 31.823 0.159 0.000 0.968 274 V HN 0.263 nan 8.190 nan 0.000 0.483 275 V N 8.135 127.995 119.914 -0.090 0.000 2.470 275 V HA 0.149 4.269 4.120 -0.000 0.000 0.276 275 V C -2.022 173.817 176.094 -0.425 0.000 1.040 275 V CA -1.353 60.818 62.300 -0.214 0.000 1.008 275 V CB 0.892 32.626 31.823 -0.149 0.000 0.990 275 V HN 0.801 nan 8.190 nan 0.000 0.477 276 P HA 0.194 nan 4.420 nan 0.000 0.264 276 P C 0.945 177.667 177.300 -0.962 0.000 1.193 276 P CA 1.366 63.490 63.100 -1.627 0.000 0.763 276 P CB 0.569 31.508 31.700 -1.269 0.000 0.810 277 G N 1.751 109.966 108.800 -0.975 0.000 2.175 277 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 277 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 277 G C 0.506 175.383 174.900 -0.038 0.000 0.982 277 G CA 0.296 45.261 45.100 -0.226 0.000 0.641 277 G HN 0.741 nan 8.290 nan 0.000 0.527 278 S N 0.177 115.858 115.700 -0.032 0.000 2.640 278 S HA 0.749 5.219 4.470 -0.000 0.000 0.262 278 S C 2.040 176.711 174.600 0.118 0.000 1.232 278 S CA 0.621 58.842 58.200 0.035 0.000 0.988 278 S CB 1.079 64.288 63.200 0.016 0.000 1.034 278 S HN 1.785 nan 8.310 nan 0.000 0.569 279 A N 1.264 124.135 122.820 0.084 0.000 1.873 279 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 279 A C 1.516 179.166 177.584 0.110 0.000 1.269 279 A CA 2.218 54.305 52.037 0.083 0.000 0.671 279 A CB -1.449 17.585 19.000 0.057 0.000 0.842 279 A HN 0.896 nan 8.150 nan 0.000 0.460 280 D N -1.924 118.548 120.400 0.120 0.000 2.325 280 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 280 D C 0.311 176.700 176.300 0.150 0.000 1.096 280 D CA -0.304 53.761 54.000 0.108 0.000 0.844 280 D CB -0.401 40.445 40.800 0.076 0.000 0.925 280 D HN 0.680 nan 8.370 nan 0.000 0.513 281 W N 1.771 123.079 121.300 0.015 0.000 2.347 281 W HA 0.141 4.801 4.660 -0.000 0.000 0.333 281 W C 1.064 177.602 176.519 0.032 0.000 1.383 281 W CA 1.223 58.579 57.345 0.018 0.000 1.283 281 W CB 0.437 29.905 29.460 0.013 0.000 1.253 281 W HN 0.330 nan 8.180 nan 0.000 0.563 282 G N 3.559 111.946 108.800 -0.687 0.000 2.175 282 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 282 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 282 G C 0.360 175.129 174.900 -0.217 0.000 0.979 282 G CA 0.072 44.829 45.100 -0.571 0.000 0.663 282 G HN 0.584 nan 8.290 nan 0.000 0.533 283 Q N 0.492 120.222 119.800 -0.117 0.000 2.364 283 Q HA 0.415 4.755 4.340 -0.000 0.000 0.267 283 Q C -0.591 175.381 176.000 -0.047 0.000 0.999 283 Q CA 0.346 56.120 55.803 -0.047 0.000 0.886 283 Q CB 1.372 30.105 28.738 -0.008 0.000 1.243 283 Q HN 0.384 nan 8.270 nan 0.000 0.415 284 D N 1.582 121.966 120.400 -0.026 0.000 2.402 284 D HA 0.056 4.695 4.640 -0.000 0.000 0.252 284 D C -0.580 175.715 176.300 -0.007 0.000 1.294 284 D CA -0.409 53.582 54.000 -0.016 0.000 0.948 284 D CB 0.688 41.482 40.800 -0.010 0.000 1.202 284 D HN 0.441 nan 8.370 nan 0.000 0.561 285 D N 1.588 121.985 120.400 -0.005 0.000 2.325 285 D HA 0.018 4.658 4.640 -0.000 0.000 0.234 285 D C -0.104 176.193 176.300 -0.004 0.000 1.122 285 D CA -0.346 53.653 54.000 -0.003 0.000 0.850 285 D CB -0.027 40.772 40.800 -0.001 0.000 0.921 285 D HN 0.207 nan 8.370 nan 0.000 0.513 286 D N 1.803 122.201 120.400 -0.003 0.000 2.412 286 D HA 0.212 4.852 4.640 -0.000 0.000 0.224 286 D C -2.371 173.924 176.300 -0.007 0.000 1.093 286 D CA -2.059 51.939 54.000 -0.004 0.000 0.850 286 D CB 1.596 42.398 40.800 0.003 0.000 1.046 286 D HN -0.036 nan 8.370 nan 0.000 0.507 287 P HA 0.152 nan 4.420 nan 0.000 0.274 287 P C -0.429 176.845 177.300 -0.043 0.000 1.246 287 P CA -0.545 62.536 63.100 -0.031 0.000 0.795 287 P CB 1.099 32.776 31.700 -0.039 0.000 1.006 288 L N 0.821 122.008 121.223 -0.061 0.000 2.331 288 L HA 0.238 4.578 4.340 -0.000 0.000 0.278 288 L C 0.266 177.051 176.870 -0.143 0.000 1.106 288 L CA -0.588 54.204 54.840 -0.080 0.000 0.824 288 L CB 0.819 42.826 42.059 -0.087 0.000 1.142 288 L HN 0.095 nan 8.230 nan 0.000 0.443 289 V N 5.451 125.275 119.914 -0.151 0.000 2.328 289 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 289 V C 0.185 176.065 176.094 -0.358 0.000 1.021 289 V CA -0.285 61.853 62.300 -0.269 0.000 0.838 289 V CB 1.220 32.922 31.823 -0.202 0.000 0.999 289 V HN 0.488 nan 8.190 nan 0.000 0.447 290 I N 5.244 125.478 120.570 -0.560 0.000 2.377 290 I HA 0.460 4.629 4.170 -0.000 0.000 0.293 290 I C -1.025 174.798 176.117 -0.490 0.000 0.987 290 I CA -0.634 60.382 61.300 -0.473 0.000 1.185 290 I CB 1.555 39.225 38.000 -0.548 0.000 1.341 290 I HN 0.470 nan 8.210 nan 0.000 0.455 291 Y N 4.033 124.317 120.300 -0.028 0.000 2.328 291 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 291 Y C 0.132 176.076 175.900 0.073 0.000 0.966 291 Y CA -1.020 57.104 58.100 0.040 0.000 1.136 291 Y CB 1.018 39.498 38.460 0.034 0.000 1.170 291 Y HN 0.559 nan 8.280 nan 0.000 0.470 292 D N 1.129 121.660 120.400 0.218 0.000 2.529 292 D HA 0.336 4.976 4.640 -0.000 0.000 0.273 292 D C 1.139 177.513 176.300 0.123 0.000 1.197 292 D CA -0.534 53.559 54.000 0.155 0.000 1.070 292 D CB 0.654 41.527 40.800 0.122 0.000 1.134 292 D HN 0.490 nan 8.370 nan 0.000 0.590 293 A N -0.291 122.578 122.820 0.082 0.000 2.084 293 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 293 A C 1.877 179.492 177.584 0.053 0.000 1.161 293 A CA 1.737 53.808 52.037 0.058 0.000 0.653 293 A CB -0.912 18.112 19.000 0.040 0.000 0.802 293 A HN 0.467 nan 8.150 nan 0.000 0.457 294 S N -0.806 114.931 115.700 0.062 0.000 2.603 294 S HA 0.251 4.721 4.470 -0.000 0.000 0.220 294 S C 0.818 175.462 174.600 0.073 0.000 0.967 294 S CA 0.585 58.817 58.200 0.053 0.000 0.920 294 S CB -0.353 62.873 63.200 0.044 0.000 0.773 294 S HN 0.615 nan 8.310 nan 0.000 0.529 295 L N -0.935 120.352 121.223 0.105 0.000 4.937 295 L HA -0.263 4.077 4.340 -0.000 0.000 0.422 295 L C -0.066 176.939 176.870 0.226 0.000 1.059 295 L CA 0.600 55.523 54.840 0.137 0.000 1.111 295 L CB -1.771 40.325 42.059 0.063 0.000 2.033 295 L HN 0.394 nan 8.230 nan 0.000 0.708 296 Q N 0.232 120.141 119.800 0.182 0.000 2.222 296 Q HA 0.739 5.079 4.340 -0.000 0.000 0.252 296 Q C 0.251 176.317 176.000 0.109 0.000 0.926 296 Q CA 0.243 56.137 55.803 0.151 0.000 0.899 296 Q CB 2.033 30.820 28.738 0.083 0.000 1.250 296 Q HN 0.309 nan 8.270 nan 0.000 0.441 297 A N 2.470 125.271 122.820 -0.031 0.000 2.312 297 A HA 0.613 4.933 4.320 -0.000 0.000 0.328 297 A C -1.013 176.507 177.584 -0.107 0.000 1.158 297 A CA -0.571 51.267 52.037 -0.331 0.000 0.821 297 A CB 0.633 19.193 19.000 -0.733 0.000 1.170 297 A HN 0.840 nan 8.150 nan 0.000 0.490 298 H N -0.249 118.682 119.070 -0.230 0.000 2.961 298 H HA 0.792 5.348 4.556 -0.000 0.000 0.371 298 H C -0.667 174.576 175.328 -0.141 0.000 1.190 298 H CA -0.339 55.626 56.048 -0.138 0.000 1.138 298 H CB 1.356 31.064 29.762 -0.090 0.000 1.816 298 H HN 0.774 nan 8.280 nan 0.000 0.551 299 A N 1.478 124.242 122.820 -0.094 0.000 2.279 299 A HA 0.455 4.775 4.320 -0.000 0.000 0.303 299 A C -0.255 177.288 177.584 -0.069 0.000 1.108 299 A CA -0.707 51.251 52.037 -0.133 0.000 0.830 299 A CB 1.118 20.076 19.000 -0.069 0.000 1.106 299 A HN 0.765 nan 8.150 nan 0.000 0.493 300 Q N 0.675 120.423 119.800 -0.087 0.000 2.285 300 Q HA 0.564 4.904 4.340 -0.000 0.000 0.269 300 Q C -0.561 175.418 176.000 -0.035 0.000 1.030 300 Q CA -0.724 55.057 55.803 -0.037 0.000 0.788 300 Q CB 1.819 30.527 28.738 -0.049 0.000 1.266 300 Q HN 1.189 nan 8.270 nan 0.000 0.438 301 A N 2.824 125.634 122.820 -0.016 0.000 2.567 301 A HA 0.195 4.514 4.320 -0.000 0.000 0.240 301 A C -0.081 177.492 177.584 -0.019 0.000 1.053 301 A CA 0.478 52.506 52.037 -0.014 0.000 0.755 301 A CB 0.121 19.118 19.000 -0.006 0.000 0.978 301 A HN 0.698 nan 8.150 nan 0.000 0.507 302 T N 5.857 120.401 114.554 -0.017 0.000 2.817 302 T HA 0.469 4.818 4.350 -0.000 0.000 0.293 302 T C -2.054 172.641 174.700 -0.009 0.000 0.964 302 T CA -0.558 61.532 62.100 -0.016 0.000 1.085 302 T CB 0.744 69.608 68.868 -0.006 0.000 0.921 302 T HN 0.655 nan 8.240 nan 0.000 0.502 303 P HA 0.045 nan 4.420 nan 0.000 0.269 303 P C -0.243 177.063 177.300 0.009 0.000 1.215 303 P CA -0.544 62.557 63.100 0.001 0.000 0.780 303 P CB 0.665 32.364 31.700 -0.002 0.000 0.898 304 Q N 0.840 120.649 119.800 0.016 0.000 2.364 304 Q HA 0.275 4.615 4.340 -0.000 0.000 0.267 304 Q C 0.080 176.091 176.000 0.019 0.000 0.999 304 Q CA 0.152 55.959 55.803 0.006 0.000 0.886 304 Q CB 0.404 29.154 28.738 0.020 0.000 1.243 304 Q HN 0.643 nan 8.270 nan 0.000 0.415 305 G N 1.940 110.721 108.800 -0.031 0.000 2.410 305 G HA2 0.394 4.353 3.960 -0.000 0.000 0.330 305 G HA3 0.394 4.353 3.960 -0.000 0.000 0.330 305 G C -1.320 173.553 174.900 -0.045 0.000 1.142 305 G CA -0.282 44.821 45.100 0.005 0.000 0.902 305 G HN 0.669 nan 8.290 nan 0.000 0.491 306 D N -0.106 120.372 120.400 0.130 0.000 2.312 306 D HA 0.031 4.671 4.640 -0.000 0.000 0.229 306 D C 1.154 177.640 176.300 0.310 0.000 1.337 306 D CA -0.527 53.617 54.000 0.239 0.000 0.964 306 D CB 0.894 41.868 40.800 0.290 0.000 1.456 306 D HN 0.461 nan 8.370 nan 0.000 0.547 307 Q N 1.945 121.973 119.800 0.379 0.000 2.500 307 Q HA -0.042 4.298 4.340 -0.000 0.000 0.213 307 Q C 0.956 177.087 176.000 0.219 0.000 0.974 307 Q CA 0.497 56.501 55.803 0.335 0.000 0.918 307 Q CB 0.098 29.058 28.738 0.370 0.000 0.980 307 Q HN 0.328 nan 8.270 nan 0.000 0.505 308 R N 0.338 121.004 120.500 0.278 0.000 2.241 308 R HA -0.083 4.257 4.340 -0.000 0.000 0.224 308 R C 2.074 178.369 176.300 -0.008 0.000 1.101 308 R CA 1.006 57.221 56.100 0.192 0.000 0.995 308 R CB -0.038 30.345 30.300 0.139 0.000 0.870 308 R HN 0.352 nan 8.270 nan 0.000 0.463 309 Q N -0.245 119.393 119.800 -0.269 0.000 2.135 309 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 309 Q C 1.692 177.221 176.000 -0.786 0.000 0.981 309 Q CA 1.474 56.895 55.803 -0.635 0.000 0.856 309 Q CB -0.342 27.650 28.738 -1.242 0.000 0.902 309 Q HN 0.472 nan 8.270 nan 0.000 0.425 310 Y N 0.239 119.948 120.300 -0.985 0.000 2.128 310 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 310 Y C 0.637 176.335 175.900 -0.337 0.000 1.154 310 Y CA 1.154 58.845 58.100 -0.682 0.000 1.149 310 Y CB -0.241 37.994 38.460 -0.375 0.000 0.976 310 Y HN -0.002 nan 8.280 nan 0.000 0.505 314 I N 1.250 121.652 120.570 -0.281 0.000 2.286 314 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 314 I C 2.577 178.616 176.117 -0.131 0.000 1.115 314 I CA 1.669 62.816 61.300 -0.256 0.000 1.392 314 I CB -0.763 37.039 38.000 -0.329 0.000 1.065 314 I HN 0.379 nan 8.210 nan 0.000 0.418 315 R N 1.093 121.549 120.500 -0.074 0.000 2.082 315 R HA -0.209 4.130 4.340 -0.000 0.000 0.234 315 R C 1.857 178.120 176.300 -0.062 0.000 1.136 315 R CA 2.156 58.229 56.100 -0.044 0.000 0.935 315 R CB -0.172 30.119 30.300 -0.016 0.000 0.842 315 R HN 0.273 nan 8.270 nan 0.000 0.430 316 D N 0.296 120.659 120.400 -0.061 0.000 2.149 316 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 316 D C 1.728 177.993 176.300 -0.058 0.000 0.990 316 D CA 1.517 55.486 54.000 -0.050 0.000 0.839 316 D CB -0.277 40.498 40.800 -0.042 0.000 0.948 316 D HN 0.439 nan 8.370 nan 0.000 0.460 317 A N 0.658 123.431 122.820 -0.079 0.000 1.898 317 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 317 A C 2.384 179.905 177.584 -0.104 0.000 1.181 317 A CA 0.764 52.752 52.037 -0.081 0.000 0.620 317 A CB -0.694 18.248 19.000 -0.096 0.000 0.819 317 A HN 0.201 nan 8.150 nan 0.000 0.442 318 L N -0.958 120.179 121.223 -0.143 0.000 2.141 318 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 318 L C 2.058 178.866 176.870 -0.104 0.000 1.094 318 L CA 1.319 56.039 54.840 -0.201 0.000 0.763 318 L CB -0.332 41.586 42.059 -0.236 0.000 0.908 318 L HN 0.325 nan 8.230 nan 0.000 0.437 319 K N -0.005 120.355 120.400 -0.065 0.000 2.487 319 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 319 K C 1.252 177.838 176.600 -0.024 0.000 1.027 319 K CA 0.540 56.807 56.287 -0.033 0.000 1.054 319 K CB 0.131 32.615 32.500 -0.026 0.000 0.824 319 K HN 0.397 nan 8.250 nan 0.000 0.510 320 G N 1.507 110.289 108.800 -0.031 0.000 2.184 320 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.264 320 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.264 320 G C 0.735 175.627 174.900 -0.013 0.000 0.975 320 G CA 0.561 45.650 45.100 -0.017 0.000 0.642 320 G HN 0.427 nan 8.290 nan 0.000 0.536 321 Q N -0.408 119.382 119.800 -0.018 0.000 2.167 321 Q HA 0.252 4.592 4.340 -0.000 0.000 0.202 321 Q C 1.662 177.657 176.000 -0.009 0.000 0.970 321 Q CA 1.488 57.284 55.803 -0.012 0.000 0.855 321 Q CB 0.096 28.825 28.738 -0.014 0.000 0.911 321 Q HN 0.989 nan 8.270 nan 0.000 0.438 322 I N -5.682 114.881 120.570 -0.013 0.000 3.334 322 I HA 0.693 4.863 4.170 -0.000 0.000 0.316 322 I C -1.313 174.799 176.117 -0.008 0.000 1.251 322 I CA -1.572 59.725 61.300 -0.005 0.000 0.929 322 I CB 1.346 39.346 38.000 -0.001 0.000 1.317 322 I HN -0.250 nan 8.210 nan 0.000 0.479 323 A N 1.741 124.564 122.820 0.005 0.000 2.287 323 A HA 0.336 4.656 4.320 -0.000 0.000 0.273 323 A C 0.073 177.653 177.584 -0.006 0.000 1.091 323 A CA -0.325 51.716 52.037 0.006 0.000 0.817 323 A CB 0.113 19.127 19.000 0.024 0.000 1.069 323 A HN 0.794 nan 8.150 nan 0.000 0.492 324 N N 1.385 120.079 118.700 -0.011 0.000 2.301 324 N HA -0.017 4.722 4.740 -0.000 0.000 0.267 324 N C -1.264 174.242 175.510 -0.007 0.000 1.304 324 N CA -1.064 51.969 53.050 -0.027 0.000 0.851 324 N CB 0.757 39.237 38.487 -0.012 0.000 1.070 324 N HN 0.348 nan 8.380 nan 0.000 0.483 325 P HA -0.068 nan 4.420 nan 0.000 0.221 325 P C -0.214 177.146 177.300 0.101 0.000 1.150 325 P CA 0.818 63.949 63.100 0.051 0.000 0.800 325 P CB 0.497 32.216 31.700 0.032 0.000 0.787 326 V N 2.647 122.607 119.914 0.076 0.000 2.467 326 V HA 0.231 4.350 4.120 -0.000 0.000 0.260 326 V C -2.433 173.698 176.094 0.062 0.000 0.963 326 V CA -1.941 60.434 62.300 0.125 0.000 0.856 326 V CB 1.318 33.319 31.823 0.297 0.000 1.087 326 V HN 0.028 nan 8.190 nan 0.000 0.467 327 P HA 0.148 nan 4.420 nan 0.000 0.269 327 P C -1.917 175.379 177.300 -0.007 0.000 1.209 327 P CA -1.062 62.047 63.100 0.014 0.000 0.776 327 P CB 0.900 32.614 31.700 0.022 0.000 0.876 328 P HA -0.156 nan 4.420 nan 0.000 0.217 328 P C 1.603 178.924 177.300 0.034 0.000 1.148 328 P CA 0.913 63.954 63.100 -0.098 0.000 0.828 328 P CB -0.110 31.572 31.700 -0.030 0.000 0.783 329 V N 0.609 120.560 119.914 0.062 0.000 2.594 329 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 329 V C 2.212 178.335 176.094 0.048 0.000 1.069 329 V CA 1.855 64.200 62.300 0.075 0.000 1.082 329 V CB -0.988 30.869 31.823 0.057 0.000 0.680 329 V HN 0.099 nan 8.190 nan 0.000 0.469 330 E N 0.046 120.257 120.200 0.019 0.000 2.208 330 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 330 E C 2.225 178.813 176.600 -0.020 0.000 0.988 330 E CA 1.043 57.430 56.400 -0.021 0.000 0.828 330 E CB -0.229 29.445 29.700 -0.044 0.000 0.763 330 E HN 0.692 nan 8.360 nan 0.000 0.478 331 A N 1.221 124.075 122.820 0.056 0.000 1.968 331 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 331 A C 2.129 179.832 177.584 0.198 0.000 1.169 331 A CA 0.564 52.715 52.037 0.189 0.000 0.638 331 A CB -0.329 18.705 19.000 0.057 0.000 0.812 331 A HN 0.195 nan 8.150 nan 0.000 0.446 332 L N -0.210 121.130 121.223 0.194 0.000 2.083 332 L HA -0.044 4.295 4.340 -0.000 0.000 0.209 332 L C 2.625 179.541 176.870 0.076 0.000 1.083 332 L CA 1.986 56.932 54.840 0.176 0.000 0.752 332 L CB -0.564 41.594 42.059 0.165 0.000 0.899 332 L HN 0.330 nan 8.230 nan 0.000 0.433 333 A N -0.973 121.868 122.820 0.035 0.000 1.902 333 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 333 A C 1.419 178.983 177.584 -0.035 0.000 1.181 333 A CA 1.239 53.271 52.037 -0.009 0.000 0.623 333 A CB -0.967 18.013 19.000 -0.033 0.000 0.818 333 A HN 0.206 nan 8.150 nan 0.000 0.443 337 V N 0.856 120.766 119.914 -0.007 0.000 2.358 337 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 337 V C 2.401 178.558 176.094 0.105 0.000 1.047 337 V CA 2.179 64.496 62.300 0.028 0.000 1.035 337 V CB -0.663 31.167 31.823 0.011 0.000 0.658 337 V HN 0.539 nan 8.190 nan 0.000 0.452 338 L N 0.339 121.562 121.223 0.001 0.000 1.990 338 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 338 L C 2.517 179.503 176.870 0.193 0.000 1.072 338 L CA 2.112 56.928 54.840 -0.039 0.000 0.755 338 L CB -0.627 41.138 42.059 -0.490 0.000 0.889 338 L HN 0.395 nan 8.230 nan 0.000 0.432 339 E N -0.980 119.274 120.200 0.090 0.000 2.106 339 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 339 E C 2.160 178.847 176.600 0.146 0.000 0.984 339 E CA 0.939 57.435 56.400 0.159 0.000 0.806 339 E CB -0.319 29.448 29.700 0.111 0.000 0.750 339 E HN 0.620 nan 8.360 nan 0.000 0.458 340 A N 1.783 124.664 122.820 0.102 0.000 1.940 340 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 340 A C 2.428 180.050 177.584 0.063 0.000 1.176 340 A CA 1.744 53.819 52.037 0.064 0.000 0.631 340 A CB -0.625 18.393 19.000 0.030 0.000 0.814 340 A HN 0.291 nan 8.150 nan 0.000 0.446 341 A N -0.669 122.218 122.820 0.111 0.000 1.933 341 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 341 A C 2.212 179.779 177.584 -0.029 0.000 1.175 341 A CA 1.780 53.815 52.037 -0.003 0.000 0.628 341 A CB -0.829 18.135 19.000 -0.059 0.000 0.814 341 A HN 0.398 nan 8.150 nan 0.000 0.444 342 V N -0.068 119.918 119.914 0.120 0.000 2.427 342 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 342 V C 2.614 178.750 176.094 0.070 0.000 1.051 342 V CA 2.032 64.405 62.300 0.122 0.000 1.048 342 V CB -0.784 31.205 31.823 0.277 0.000 0.666 342 V HN 0.507 nan 8.190 nan 0.000 0.456 343 R N -0.175 120.367 120.500 0.069 0.000 2.081 343 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 343 R C 2.678 178.988 176.300 0.017 0.000 1.131 343 R CA 1.615 57.740 56.100 0.042 0.000 0.960 343 R CB -0.577 29.746 30.300 0.039 0.000 0.856 343 R HN 0.494 nan 8.270 nan 0.000 0.436 344 S N 0.545 116.247 115.700 0.002 0.000 2.368 344 S HA -0.134 4.335 4.470 -0.000 0.000 0.225 344 S C 2.077 176.668 174.600 -0.015 0.000 1.030 344 S CA 1.239 59.431 58.200 -0.014 0.000 0.999 344 S CB -0.094 63.085 63.200 -0.035 0.000 0.844 344 S HN 0.430 nan 8.310 nan 0.000 0.459 345 A N 1.042 123.847 122.820 -0.026 0.000 1.933 345 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 345 A C 1.999 179.586 177.584 0.004 0.000 1.175 345 A CA 1.673 53.699 52.037 -0.018 0.000 0.628 345 A CB -0.591 18.385 19.000 -0.040 0.000 0.814 345 A HN 0.753 nan 8.150 nan 0.000 0.444 346 E N -0.066 120.140 120.200 0.011 0.000 2.086 346 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 346 E C 2.265 178.871 176.600 0.009 0.000 0.975 346 E CA 1.236 57.644 56.400 0.014 0.000 0.813 346 E CB -0.166 29.546 29.700 0.020 0.000 0.768 346 E HN 0.753 nan 8.360 nan 0.000 0.457 347 S N 0.095 115.800 115.700 0.008 0.000 2.478 347 S HA 0.206 4.675 4.470 -0.000 0.000 0.222 347 S C 1.180 175.781 174.600 0.003 0.000 1.008 347 S CA 0.230 58.433 58.200 0.005 0.000 0.928 347 S CB 0.061 63.264 63.200 0.005 0.000 0.781 347 S HN 0.378 nan 8.310 nan 0.000 0.518 351 Q N 1.435 121.215 119.800 -0.034 0.000 2.399 351 Q HA 0.765 5.105 4.340 -0.000 0.000 0.276 351 Q C -0.325 175.651 176.000 -0.040 0.000 1.098 351 Q CA -0.607 55.180 55.803 -0.027 0.000 0.827 351 Q CB 2.665 31.394 28.738 -0.014 0.000 1.386 351 Q HN 1.007 nan 8.270 nan 0.000 0.443 352 T N -2.080 112.455 114.554 -0.033 0.000 2.948 352 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 352 T C 0.332 175.013 174.700 -0.031 0.000 1.019 352 T CA -0.841 61.234 62.100 -0.042 0.000 1.013 352 T CB 0.696 69.542 68.868 -0.036 0.000 1.117 352 T HN 0.371 nan 8.240 nan 0.000 0.533 353 L N 1.195 122.396 121.223 -0.037 0.000 2.350 353 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 353 L C 0.148 177.011 176.870 -0.011 0.000 1.099 353 L CA -0.740 54.086 54.840 -0.023 0.000 0.808 353 L CB 0.625 42.664 42.059 -0.032 0.000 1.149 353 L HN 0.730 nan 8.230 nan 0.000 0.442 354 D N 4.056 124.456 120.400 -0.000 0.000 2.631 354 D HA 0.395 5.035 4.640 -0.000 0.000 0.227 354 D C -0.788 175.516 176.300 0.008 0.000 1.146 354 D CA 0.066 54.069 54.000 0.005 0.000 1.009 354 D CB -0.165 40.642 40.800 0.011 0.000 1.057 354 D HN 0.269 nan 8.370 nan 0.000 0.509 355 L N 1.152 122.378 121.223 0.005 0.000 2.381 355 L HA 0.413 4.753 4.340 -0.000 0.000 0.268 355 L C 0.750 177.626 176.870 0.010 0.000 0.997 355 L CA -1.058 53.788 54.840 0.010 0.000 0.818 355 L CB 2.009 44.072 42.059 0.007 0.000 1.310 355 L HN 0.115 nan 8.230 nan 0.000 0.416 356 S N -0.518 115.191 115.700 0.015 0.000 2.608 356 S HA 0.125 4.595 4.470 -0.000 0.000 0.261 356 S C 0.539 175.148 174.600 0.015 0.000 1.314 356 S CA -0.612 57.597 58.200 0.014 0.000 0.992 356 S CB 0.996 64.207 63.200 0.018 0.000 0.935 356 S HN 0.649 nan 8.310 nan 0.000 0.564 357 D N 0.728 121.137 120.400 0.014 0.000 2.144 357 D HA -0.112 4.527 4.640 -0.000 0.000 0.199 357 D C 1.090 177.402 176.300 0.020 0.000 0.984 357 D CA 1.363 55.373 54.000 0.016 0.000 0.834 357 D CB -0.284 40.525 40.800 0.014 0.000 0.955 357 D HN 0.595 nan 8.370 nan 0.000 0.465 358 D N 0.915 121.328 120.400 0.021 0.000 2.178 358 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 358 D C 1.915 178.232 176.300 0.028 0.000 0.974 358 D CA 0.659 54.674 54.000 0.025 0.000 0.841 358 D CB -0.178 40.637 40.800 0.025 0.000 0.953 358 D HN 0.387 nan 8.370 nan 0.000 0.478 359 E N 0.420 120.636 120.200 0.027 0.000 2.106 359 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 359 E C 2.191 178.807 176.600 0.026 0.000 0.984 359 E CA 0.530 56.948 56.400 0.030 0.000 0.806 359 E CB 0.098 29.817 29.700 0.031 0.000 0.750 359 E HN 0.183 nan 8.360 nan 0.000 0.458 360 R N 0.707 121.220 120.500 0.022 0.000 2.092 360 R HA -0.061 4.278 4.340 -0.000 0.000 0.231 360 R C 2.061 178.379 176.300 0.029 0.000 1.119 360 R CA 1.136 57.248 56.100 0.020 0.000 0.970 360 R CB -0.145 30.164 30.300 0.015 0.000 0.864 360 R HN 0.118 nan 8.270 nan 0.000 0.440 361 N N 0.006 118.725 118.700 0.031 0.000 2.084 361 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 361 N C 1.723 177.259 175.510 0.043 0.000 1.030 361 N CA 1.874 54.946 53.050 0.037 0.000 0.849 361 N CB -0.686 37.821 38.487 0.033 0.000 1.012 361 N HN 0.153 nan 8.380 nan 0.000 0.423 362 T N 1.955 116.532 114.554 0.039 0.000 2.720 362 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 362 T C 2.128 176.853 174.700 0.042 0.000 1.037 362 T CA 0.805 62.930 62.100 0.042 0.000 1.144 362 T CB -0.242 68.649 68.868 0.039 0.000 0.864 362 T HN 0.146 nan 8.240 nan 0.000 0.444 363 L N 0.082 121.326 121.223 0.035 0.000 2.109 363 L HA 0.059 4.398 4.340 -0.000 0.000 0.207 363 L C 2.847 179.748 176.870 0.052 0.000 1.086 363 L CA 1.016 55.873 54.840 0.028 0.000 0.760 363 L CB -0.422 41.643 42.059 0.011 0.000 0.910 363 L HN 0.125 nan 8.230 nan 0.000 0.437 364 R N 0.684 121.220 120.500 0.060 0.000 2.062 364 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 364 R C 1.953 178.321 176.300 0.113 0.000 1.136 364 R CA 1.608 57.762 56.100 0.090 0.000 0.948 364 R CB 0.035 30.379 30.300 0.073 0.000 0.845 364 R HN 0.185 nan 8.270 nan 0.000 0.430 365 E N -0.905 119.352 120.200 0.095 0.000 2.482 365 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 365 E C 1.397 178.087 176.600 0.150 0.000 1.047 365 E CA 0.822 57.295 56.400 0.121 0.000 0.869 365 E CB 0.268 30.024 29.700 0.095 0.000 0.836 365 E HN 0.579 nan 8.360 nan 0.000 0.520 366 G N -0.785 108.062 108.800 0.079 0.000 2.494 366 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 366 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 366 G C 1.313 176.100 174.900 -0.189 0.000 1.140 366 G CA 0.306 45.414 45.100 0.014 0.000 0.801 366 G HN 0.304 nan 8.290 nan 0.000 0.536 367 H N -0.280 118.667 119.070 -0.206 0.000 2.539 367 H HA 0.247 4.803 4.556 -0.000 0.000 0.269 367 H C 0.439 175.620 175.328 -0.244 0.000 0.980 367 H CA 0.055 55.933 56.048 -0.283 0.000 1.152 367 H CB -0.325 29.372 29.762 -0.108 0.000 1.407 367 H HN 0.592 nan 8.280 nan 0.000 0.564 368 H N 0.000 119.060 119.070 -0.017 0.000 2.539 368 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 368 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 368 H CB 0.000 29.695 29.762 -0.111 0.000 1.292 368 H HN 0.000 nan 8.280 nan 0.000 0.496