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 2gk3_1_F DATA FIRST_RESID 8 DATA SEQUENCE LKVLFIGESW HIHXIHSKGY DSFTSSKYEE GATWLLECLR KGGVDIDYXP DATA SEQUENCE AHTVQIAFPE SIDELNRYDV IVISDIGSNT FLLQNETFYQ LKIKPNALES DATA SEQUENCE IKEYVKNGGG LLXIGGYLSF XGIEAKANYK NTVLAEVLPV IXLDGDDRVE DATA SEQUENCE KPEGICAEAV SPEHPVVNGF SDYPVFLGYN QAVARDDADV VLTINNDPLL DATA SEQUENCE VFGEYQQGKT ACFXSDCSPH WGTQQFXSWP FYTDLWVNTL QFIARK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.940 176.870 0.117 0.000 1.165 8 L CA 0.000 54.899 54.840 0.098 0.000 0.813 8 L CB 0.000 42.126 42.059 0.111 0.000 0.961 9 K N 2.830 123.315 120.400 0.142 0.000 2.240 9 K HA 0.718 5.038 4.320 -0.000 0.000 0.271 9 K C -1.273 175.526 176.600 0.330 0.000 1.018 9 K CA -0.455 55.951 56.287 0.198 0.000 0.874 9 K CB 1.856 34.430 32.500 0.124 0.000 1.098 9 K HN 0.323 nan 8.250 nan 0.000 0.458 10 V N 5.851 125.960 119.914 0.325 0.000 2.531 10 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 10 V C -0.303 175.871 176.094 0.133 0.000 1.034 10 V CA -0.956 61.498 62.300 0.256 0.000 0.865 10 V CB 1.737 33.687 31.823 0.211 0.000 0.995 10 V HN 0.733 nan 8.190 nan 0.000 0.424 11 L N 5.328 126.413 121.223 -0.229 0.000 2.265 11 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 11 L C -1.165 175.655 176.870 -0.083 0.000 1.058 11 L CA -0.265 54.288 54.840 -0.478 0.000 0.809 11 L CB 0.780 42.145 42.059 -1.158 0.000 1.179 11 L HN 0.692 nan 8.230 nan 0.000 0.429 12 F N 6.435 126.348 119.950 -0.062 0.000 2.427 12 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 12 F C -0.493 175.355 175.800 0.080 0.000 1.125 12 F CA -0.664 57.371 58.000 0.058 0.000 0.989 12 F CB 1.025 40.108 39.000 0.137 0.000 1.165 12 F HN 0.230 nan 8.300 nan 0.000 0.442 13 I N 6.538 127.087 120.570 -0.034 0.000 2.406 13 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 13 I C 0.377 176.522 176.117 0.048 0.000 0.999 13 I CA -0.419 60.902 61.300 0.035 0.000 1.124 13 I CB 1.206 39.278 38.000 0.120 0.000 1.289 13 I HN 0.868 nan 8.210 nan 0.000 0.441 14 G N 4.107 112.966 108.800 0.098 0.000 2.384 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.200 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.200 14 G C -0.198 174.903 174.900 0.336 0.000 1.205 14 G CA -0.610 44.581 45.100 0.151 0.000 1.116 14 G HN 0.577 nan 8.290 nan 0.000 0.547 15 E N -1.048 119.368 120.200 0.360 0.000 2.440 15 E HA -0.181 4.169 4.350 -0.000 0.000 0.246 15 E C 0.422 177.115 176.600 0.156 0.000 1.165 15 E CA 1.857 58.488 56.400 0.385 0.000 0.726 15 E CB -2.037 27.923 29.700 0.434 0.000 1.271 15 E HN 1.887 nan 8.360 nan 0.000 0.397 16 S N -1.112 114.669 115.700 0.136 0.000 2.546 16 S HA 0.821 5.290 4.470 -0.000 0.000 0.274 16 S C -0.805 173.841 174.600 0.077 0.000 1.121 16 S CA -0.638 57.456 58.200 -0.176 0.000 0.887 16 S CB 2.126 65.310 63.200 -0.026 0.000 1.094 16 S HN 0.385 nan 8.310 nan 0.000 0.474 17 W N 0.443 121.672 121.300 -0.117 0.000 3.248 17 W HA 0.621 5.281 4.660 -0.000 0.000 0.311 17 W C -1.540 175.015 176.519 0.059 0.000 1.258 17 W CA -0.781 56.569 57.345 0.009 0.000 1.191 17 W CB 0.524 29.975 29.460 -0.014 0.000 1.389 17 W HN 0.885 nan 8.180 nan 0.000 0.561 18 H N 2.881 122.163 119.070 0.353 0.000 2.504 18 H HA 0.521 5.077 4.556 -0.000 0.000 0.322 18 H C -0.923 174.584 175.328 0.299 0.000 1.055 18 H CA -0.626 55.609 56.048 0.312 0.000 1.231 18 H CB 1.172 31.097 29.762 0.272 0.000 1.417 18 H HN 0.598 nan 8.280 nan 0.000 0.472 19 I N 5.061 125.657 120.570 0.043 0.000 2.353 19 I HA 0.095 4.265 4.170 -0.000 0.000 0.293 19 I C 0.268 176.433 176.117 0.080 0.000 0.992 19 I CA -0.440 60.919 61.300 0.098 0.000 1.268 19 I CB 1.109 39.158 38.000 0.081 0.000 1.387 19 I HN 0.610 nan 8.210 nan 0.000 0.478 23 H N 4.545 123.310 119.070 -0.508 0.000 2.690 23 H HA 0.396 4.952 4.556 -0.000 0.000 0.289 23 H C -0.449 174.669 175.328 -0.350 0.000 1.089 23 H CA -0.524 55.210 56.048 -0.522 0.000 1.299 23 H CB 1.456 30.614 29.762 -1.007 0.000 1.405 23 H HN 0.359 nan 8.280 nan 0.000 0.463 24 S N 3.834 119.475 115.700 -0.098 0.000 2.452 24 S HA 0.198 4.668 4.470 -0.000 0.000 0.284 24 S C 0.381 174.988 174.600 0.012 0.000 1.171 24 S CA -0.765 57.410 58.200 -0.040 0.000 1.064 24 S CB 0.947 64.113 63.200 -0.057 0.000 0.967 24 S HN 0.527 nan 8.310 nan 0.000 0.484 25 K N 2.836 123.272 120.400 0.059 0.000 2.478 25 K HA 0.502 4.822 4.320 -0.000 0.000 0.236 25 K C 1.003 177.654 176.600 0.085 0.000 1.021 25 K CA -0.368 55.969 56.287 0.083 0.000 1.010 25 K CB 1.046 33.622 32.500 0.127 0.000 1.331 25 K HN 0.854 nan 8.250 nan 0.000 0.470 26 G N 2.280 111.119 108.800 0.065 0.000 2.596 26 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.304 26 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.304 26 G C 0.596 175.553 174.900 0.094 0.000 1.189 26 G CA 0.847 45.997 45.100 0.083 0.000 0.986 26 G HN 0.643 nan 8.290 nan 0.000 0.548 27 Y N 2.595 122.912 120.300 0.028 0.000 2.263 27 Y HA 0.174 4.724 4.550 -0.000 0.000 0.292 27 Y C 1.497 177.418 175.900 0.035 0.000 1.130 27 Y CA 1.810 59.926 58.100 0.027 0.000 1.179 27 Y CB 0.103 38.578 38.460 0.025 0.000 0.998 27 Y HN 0.463 nan 8.280 nan 0.000 0.532 28 D N 0.038 120.539 120.400 0.169 0.000 2.340 28 D HA 0.310 4.950 4.640 -0.000 0.000 0.251 28 D C -0.551 175.789 176.300 0.066 0.000 1.080 28 D CA 0.310 54.393 54.000 0.139 0.000 0.971 28 D CB 1.603 42.529 40.800 0.210 0.000 1.137 28 D HN 0.193 nan 8.370 nan 0.000 0.475 29 S N -0.363 115.385 115.700 0.080 0.000 2.533 29 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 29 S C -0.906 173.785 174.600 0.152 0.000 1.143 29 S CA -1.037 57.200 58.200 0.061 0.000 0.891 29 S CB 1.002 64.186 63.200 -0.027 0.000 1.105 29 S HN 0.417 nan 8.310 nan 0.000 0.468 30 F N -0.012 119.973 119.950 0.058 0.000 2.575 30 F HA 0.926 5.453 4.527 -0.000 0.000 0.330 30 F C -0.120 175.738 175.800 0.097 0.000 1.056 30 F CA -0.561 57.467 58.000 0.046 0.000 0.964 30 F CB 1.394 40.389 39.000 -0.009 0.000 1.258 30 F HN 0.783 nan 8.300 nan 0.000 0.484 31 T N -0.475 114.202 114.554 0.205 0.000 2.912 31 T HA 0.771 5.121 4.350 -0.000 0.000 0.288 31 T C -0.725 174.110 174.700 0.226 0.000 1.030 31 T CA -0.330 61.829 62.100 0.099 0.000 1.020 31 T CB 1.354 70.278 68.868 0.094 0.000 1.056 31 T HN 1.205 nan 8.240 nan 0.000 0.480 32 S N 0.945 116.738 115.700 0.155 0.000 2.540 32 S HA 0.776 5.246 4.470 -0.000 0.000 0.275 32 S C -0.906 173.766 174.600 0.121 0.000 1.123 32 S CA -0.836 57.476 58.200 0.188 0.000 0.907 32 S CB 1.732 65.081 63.200 0.249 0.000 1.081 32 S HN 0.837 nan 8.310 nan 0.000 0.476 33 S N 1.237 117.025 115.700 0.147 0.000 2.568 33 S HA 0.782 5.252 4.470 -0.000 0.000 0.293 33 S C -1.143 173.449 174.600 -0.014 0.000 1.089 33 S CA -0.944 57.322 58.200 0.109 0.000 0.945 33 S CB 1.695 65.097 63.200 0.338 0.000 1.077 33 S HN 0.807 nan 8.310 nan 0.000 0.485 34 K N 1.740 121.998 120.400 -0.237 0.000 2.616 34 K HA 0.265 4.585 4.320 -0.000 0.000 0.255 34 K C -2.132 174.343 176.600 -0.209 0.000 0.995 34 K CA -0.482 55.727 56.287 -0.129 0.000 0.860 34 K CB 1.375 33.858 32.500 -0.028 0.000 1.264 34 K HN 0.726 nan 8.250 nan 0.000 0.451 35 Y N 2.669 122.865 120.300 -0.173 0.000 2.320 35 Y HA 0.429 4.979 4.550 -0.000 0.000 0.324 35 Y C -0.728 175.074 175.900 -0.162 0.000 1.190 35 Y CA 0.227 58.265 58.100 -0.104 0.000 1.215 35 Y CB 1.337 39.818 38.460 0.036 0.000 1.221 35 Y HN 0.639 nan 8.280 nan 0.000 0.486 36 E N 3.237 122.726 120.200 -1.186 0.000 2.375 36 E HA 0.241 4.591 4.350 -0.000 0.000 0.280 36 E C -1.712 173.954 176.600 -1.557 0.000 0.972 36 E CA -0.941 54.809 56.400 -1.084 0.000 0.782 36 E CB 2.169 31.408 29.700 -0.767 0.000 1.229 36 E HN 0.664 nan 8.360 nan 0.000 0.439 37 E N 0.033 119.664 120.200 -0.949 0.000 2.227 37 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 37 E C 0.132 176.396 176.600 -0.559 0.000 0.907 37 E CA -0.511 55.458 56.400 -0.719 0.000 0.786 37 E CB 1.854 31.374 29.700 -0.301 0.000 1.191 37 E HN 0.640 nan 8.360 nan 0.000 0.411 38 G N 0.946 109.522 108.800 -0.373 0.000 2.743 38 G HA2 0.128 4.088 3.960 -0.000 0.000 0.206 38 G HA3 0.128 4.088 3.960 -0.000 0.000 0.206 38 G C 0.667 175.610 174.900 0.072 0.000 1.115 38 G CA 0.287 45.403 45.100 0.027 0.000 0.782 38 G HN 0.486 nan 8.290 nan 0.000 0.524 39 A N 0.532 123.328 122.820 -0.039 0.000 2.965 39 A HA 0.529 4.849 4.320 -0.000 0.000 0.304 39 A C 1.611 179.058 177.584 -0.227 0.000 1.214 39 A CA 0.375 52.357 52.037 -0.091 0.000 0.977 39 A CB -0.325 18.596 19.000 -0.133 0.000 1.127 39 A HN 0.066 nan 8.150 nan 0.000 0.572 40 T N -0.663 113.802 114.554 -0.148 0.000 2.708 40 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 40 T C 1.562 176.238 174.700 -0.039 0.000 1.037 40 T CA 1.578 63.589 62.100 -0.148 0.000 1.146 40 T CB -0.246 68.570 68.868 -0.086 0.000 0.865 40 T HN 0.803 nan 8.240 nan 0.000 0.435 41 W N 1.910 123.120 121.300 -0.150 0.000 2.329 41 W HA -0.136 4.524 4.660 -0.000 0.000 0.324 41 W C 2.058 178.527 176.519 -0.083 0.000 1.222 41 W CA 0.737 58.013 57.345 -0.115 0.000 1.270 41 W CB -0.663 28.722 29.460 -0.124 0.000 1.167 41 W HN 0.139 nan 8.180 nan 0.000 0.467 42 L N 1.327 122.488 121.223 -0.102 0.000 2.010 42 L HA -0.306 4.034 4.340 -0.000 0.000 0.219 42 L C 2.420 179.060 176.870 -0.384 0.000 1.077 42 L CA 2.152 56.826 54.840 -0.276 0.000 0.773 42 L CB -1.103 40.760 42.059 -0.326 0.000 0.892 42 L HN 0.140 nan 8.230 nan 0.000 0.436 43 L N -0.511 120.460 121.223 -0.419 0.000 2.201 43 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 43 L C 2.579 179.268 176.870 -0.301 0.000 1.105 43 L CA 1.252 55.834 54.840 -0.430 0.000 0.775 43 L CB -0.427 41.295 42.059 -0.561 0.000 0.913 43 L HN 0.423 nan 8.230 nan 0.000 0.440 44 E N -0.177 119.848 120.200 -0.292 0.000 2.046 44 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 44 E C 2.362 178.770 176.600 -0.321 0.000 0.982 44 E CA 1.538 57.786 56.400 -0.254 0.000 0.800 44 E CB 0.016 29.597 29.700 -0.197 0.000 0.756 44 E HN 0.521 nan 8.360 nan 0.000 0.449 45 C N 0.830 119.832 119.300 -0.497 0.000 2.413 45 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 45 C C 2.661 177.518 174.990 -0.222 0.000 1.248 45 C CA 0.545 59.304 59.018 -0.432 0.000 1.742 45 C CB -1.029 26.416 27.740 -0.492 0.000 2.017 45 C HN 0.473 nan 8.230 nan 0.000 0.481 46 L N -0.134 120.972 121.223 -0.195 0.000 2.093 46 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 46 L C 2.835 179.664 176.870 -0.069 0.000 1.085 46 L CA 1.393 56.176 54.840 -0.094 0.000 0.755 46 L CB -0.546 41.464 42.059 -0.082 0.000 0.904 46 L HN 0.291 nan 8.230 nan 0.000 0.435 47 R N 0.084 120.524 120.500 -0.100 0.000 2.092 47 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 47 R C 2.224 178.488 176.300 -0.059 0.000 1.119 47 R CA 1.149 57.209 56.100 -0.067 0.000 0.970 47 R CB -0.045 30.209 30.300 -0.077 0.000 0.864 47 R HN 0.174 nan 8.270 nan 0.000 0.440 48 K N -0.778 119.569 120.400 -0.088 0.000 2.288 48 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 48 K C 1.437 178.006 176.600 -0.051 0.000 1.048 48 K CA 1.095 57.338 56.287 -0.073 0.000 0.956 48 K CB 0.196 32.635 32.500 -0.101 0.000 0.746 48 K HN 0.230 nan 8.250 nan 0.000 0.461 49 G N -0.547 108.225 108.800 -0.046 0.000 3.314 49 G HA2 0.213 4.173 3.960 -0.000 0.000 0.238 49 G HA3 0.213 4.173 3.960 -0.000 0.000 0.238 49 G C 0.626 175.531 174.900 0.009 0.000 1.184 49 G CA 0.166 45.258 45.100 -0.012 0.000 0.806 49 G HN 0.327 nan 8.290 nan 0.000 0.536 50 G N -1.118 107.683 108.800 0.001 0.000 2.137 50 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.237 50 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.237 50 G C 0.084 175.001 174.900 0.029 0.000 1.002 50 G CA 0.072 45.181 45.100 0.015 0.000 0.702 50 G HN 0.720 nan 8.290 nan 0.000 0.515 51 V N 0.701 120.633 119.914 0.030 0.000 2.439 51 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 51 V C 0.166 176.289 176.094 0.049 0.000 1.039 51 V CA -0.491 61.840 62.300 0.053 0.000 0.913 51 V CB 1.845 33.710 31.823 0.069 0.000 0.983 51 V HN 0.352 nan 8.190 nan 0.000 0.460 52 D N 4.812 125.255 120.400 0.071 0.000 2.380 52 D HA 0.348 4.988 4.640 -0.000 0.000 0.230 52 D C -0.462 175.906 176.300 0.113 0.000 1.154 52 D CA 0.002 54.047 54.000 0.075 0.000 0.859 52 D CB 0.491 41.334 40.800 0.072 0.000 1.045 52 D HN 0.425 nan 8.370 nan 0.000 0.495 53 I N 3.173 123.798 120.570 0.092 0.000 2.339 53 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 53 I C -0.261 175.942 176.117 0.144 0.000 0.994 53 I CA -0.871 60.500 61.300 0.118 0.000 1.191 53 I CB 1.480 39.510 38.000 0.051 0.000 1.343 53 I HN 0.188 nan 8.210 nan 0.000 0.458 54 D N 6.272 126.790 120.400 0.196 0.000 2.347 54 D HA 0.163 4.803 4.640 -0.000 0.000 0.235 54 D C -0.457 175.954 176.300 0.185 0.000 1.149 54 D CA 0.061 54.173 54.000 0.187 0.000 0.850 54 D CB 0.799 41.752 40.800 0.255 0.000 1.061 54 D HN 0.229 nan 8.370 nan 0.000 0.487 58 A N 0.197 122.852 122.820 -0.274 0.000 1.902 58 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 58 A C 1.838 179.328 177.584 -0.156 0.000 1.181 58 A CA 2.562 54.490 52.037 -0.181 0.000 0.623 58 A CB -1.407 17.564 19.000 -0.048 0.000 0.818 58 A HN 0.886 nan 8.150 nan 0.000 0.443 59 H N -1.425 117.646 119.070 0.002 0.000 2.456 59 H HA -0.017 4.539 4.556 -0.000 0.000 0.296 59 H C 1.666 176.977 175.328 -0.027 0.000 1.079 59 H CA 1.730 57.774 56.048 -0.005 0.000 1.322 59 H CB -1.350 28.421 29.762 0.015 0.000 1.388 59 H HN 0.287 nan 8.280 nan 0.000 0.538 60 T N 0.613 115.087 114.554 -0.134 0.000 2.821 60 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 60 T C 2.239 176.940 174.700 0.001 0.000 1.046 60 T CA 1.292 63.374 62.100 -0.031 0.000 1.139 60 T CB -0.460 68.331 68.868 -0.127 0.000 0.871 60 T HN 0.226 nan 8.240 nan 0.000 0.454 61 V N 1.943 121.831 119.914 -0.043 0.000 2.324 61 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 61 V C 2.651 178.756 176.094 0.018 0.000 1.060 61 V CA 1.745 64.052 62.300 0.012 0.000 1.042 61 V CB -0.765 30.897 31.823 -0.267 0.000 0.650 61 V HN 0.548 nan 8.190 nan 0.000 0.450 62 Q N -0.823 118.967 119.800 -0.016 0.000 2.170 62 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 62 Q C 2.140 178.185 176.000 0.076 0.000 0.976 62 Q CA 1.715 57.534 55.803 0.026 0.000 0.858 62 Q CB -0.127 28.639 28.738 0.046 0.000 0.907 62 Q HN 0.626 nan 8.270 nan 0.000 0.433 63 I N -1.462 119.156 120.570 0.081 0.000 2.927 63 I HA 0.045 4.215 4.170 -0.000 0.000 0.268 63 I C 1.208 177.374 176.117 0.081 0.000 1.153 63 I CA 0.494 61.841 61.300 0.078 0.000 1.459 63 I CB 0.557 38.597 38.000 0.067 0.000 1.149 63 I HN -0.044 nan 8.210 nan 0.000 0.443 64 A N -0.225 122.648 122.820 0.090 0.000 2.524 64 A HA 0.281 4.601 4.320 -0.000 0.000 0.267 64 A C -0.119 177.513 177.584 0.081 0.000 0.881 64 A CA -0.476 51.605 52.037 0.073 0.000 1.077 64 A CB -0.466 18.557 19.000 0.037 0.000 1.220 64 A HN 0.149 nan 8.150 nan 0.000 0.488 65 F N 2.155 122.115 119.950 0.016 0.000 2.608 65 F HA 0.351 4.878 4.527 -0.000 0.000 0.380 65 F C -1.989 173.841 175.800 0.050 0.000 1.083 65 F CA -1.279 56.741 58.000 0.033 0.000 1.266 65 F CB 0.519 39.553 39.000 0.057 0.000 1.076 65 F HN 0.103 nan 8.300 nan 0.000 0.574 66 P HA -0.032 nan 4.420 nan 0.000 0.260 66 P C -0.067 177.224 177.300 -0.016 0.000 1.185 66 P CA 0.467 63.415 63.100 -0.254 0.000 0.763 66 P CB 0.462 31.942 31.700 -0.366 0.000 0.776 67 E N 0.692 120.930 120.200 0.063 0.000 2.285 67 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 67 E C 0.465 177.124 176.600 0.099 0.000 0.997 67 E CA 0.630 57.100 56.400 0.118 0.000 0.845 67 E CB 0.177 29.933 29.700 0.092 0.000 0.782 67 E HN 0.520 nan 8.360 nan 0.000 0.491 68 S N 0.842 116.580 115.700 0.063 0.000 2.509 68 S HA 0.196 4.666 4.470 -0.000 0.000 0.297 68 S C 1.175 175.820 174.600 0.075 0.000 1.118 68 S CA -0.916 57.324 58.200 0.066 0.000 1.074 68 S CB 1.576 64.804 63.200 0.047 0.000 1.038 68 S HN 0.183 nan 8.310 nan 0.000 0.498 69 I N -0.459 120.170 120.570 0.097 0.000 2.567 69 I HA -0.092 4.078 4.170 -0.000 0.000 0.257 69 I C 0.837 177.025 176.117 0.118 0.000 1.184 69 I CA 1.470 62.847 61.300 0.128 0.000 1.451 69 I CB -1.628 36.459 38.000 0.145 0.000 1.089 69 I HN 0.575 nan 8.210 nan 0.000 0.441 70 D N 1.767 122.213 120.400 0.077 0.000 2.117 70 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 70 D C 2.106 178.429 176.300 0.039 0.000 0.987 70 D CA 1.625 55.658 54.000 0.055 0.000 0.829 70 D CB -0.048 40.773 40.800 0.035 0.000 0.961 70 D HN 0.520 nan 8.370 nan 0.000 0.460 71 E N -0.061 120.156 120.200 0.029 0.000 2.085 71 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 71 E C 2.025 178.653 176.600 0.047 0.000 0.994 71 E CA 0.659 57.064 56.400 0.009 0.000 0.801 71 E CB -0.020 29.674 29.700 -0.010 0.000 0.743 71 E HN 0.314 nan 8.360 nan 0.000 0.453 72 L N 0.813 122.096 121.223 0.100 0.000 2.179 72 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 72 L C 1.787 178.855 176.870 0.330 0.000 1.096 72 L CA 0.356 55.309 54.840 0.189 0.000 0.779 72 L CB -0.282 41.807 42.059 0.050 0.000 0.922 72 L HN 0.108 nan 8.230 nan 0.000 0.443 73 N N 0.982 119.843 118.700 0.268 0.000 2.443 73 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 73 N C 1.812 177.407 175.510 0.143 0.000 1.037 73 N CA 0.805 54.012 53.050 0.261 0.000 0.896 73 N CB -0.189 38.384 38.487 0.143 0.000 0.959 73 N HN 0.488 nan 8.380 nan 0.000 0.442 74 R N -0.624 119.872 120.500 -0.006 0.000 2.148 74 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 74 R C 0.096 176.316 176.300 -0.133 0.000 1.103 74 R CA 0.526 56.535 56.100 -0.151 0.000 0.983 74 R CB -0.482 29.624 30.300 -0.323 0.000 0.874 74 R HN 0.060 nan 8.270 nan 0.000 0.451 75 Y N 1.815 122.212 120.300 0.163 0.000 2.336 75 Y HA 0.054 4.604 4.550 -0.000 0.000 0.331 75 Y C 1.018 177.074 175.900 0.261 0.000 1.211 75 Y CA -0.382 57.825 58.100 0.178 0.000 1.346 75 Y CB 0.797 39.325 38.460 0.113 0.000 1.271 75 Y HN -0.033 nan 8.280 nan 0.000 0.538 76 D N 0.769 121.387 120.400 0.364 0.000 2.240 76 D HA 0.068 4.707 4.640 -0.000 0.000 0.206 76 D C -0.377 176.103 176.300 0.299 0.000 0.963 76 D CA 1.024 55.178 54.000 0.256 0.000 0.863 76 D CB 0.509 41.416 40.800 0.177 0.000 0.973 76 D HN 0.183 nan 8.370 nan 0.000 0.501 77 V N 1.296 121.415 119.914 0.342 0.000 2.888 77 V HA 0.361 4.480 4.120 -0.000 0.000 0.309 77 V C -0.435 175.799 176.094 0.234 0.000 1.114 77 V CA -0.800 61.687 62.300 0.310 0.000 0.940 77 V CB 3.008 34.974 31.823 0.238 0.000 1.021 77 V HN -0.119 nan 8.190 nan 0.000 0.426 78 I N 3.551 124.221 120.570 0.168 0.000 2.377 78 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 78 I C -0.657 175.440 176.117 -0.034 0.000 0.987 78 I CA -0.875 60.393 61.300 -0.053 0.000 1.185 78 I CB 1.978 39.841 38.000 -0.228 0.000 1.341 78 I HN 0.274 nan 8.210 nan 0.000 0.455 79 V N 7.267 127.111 119.914 -0.117 0.000 2.513 79 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 79 V C -0.081 175.776 176.094 -0.395 0.000 1.035 79 V CA -0.514 61.636 62.300 -0.249 0.000 0.889 79 V CB 2.001 33.610 31.823 -0.356 0.000 0.988 79 V HN 0.473 nan 8.190 nan 0.000 0.440 80 I N 3.562 123.942 120.570 -0.318 0.000 2.447 80 I HA 0.595 4.765 4.170 -0.000 0.000 0.287 80 I C -0.322 175.656 176.117 -0.231 0.000 1.023 80 I CA -0.118 61.039 61.300 -0.238 0.000 1.083 80 I CB 1.974 39.872 38.000 -0.171 0.000 1.245 80 I HN 0.644 nan 8.210 nan 0.000 0.434 81 S N 4.688 120.289 115.700 -0.164 0.000 2.614 81 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 81 S C -0.465 174.201 174.600 0.109 0.000 1.161 81 S CA -0.438 57.752 58.200 -0.018 0.000 0.969 81 S CB 1.038 64.241 63.200 0.006 0.000 1.059 81 S HN 0.723 nan 8.310 nan 0.000 0.482 82 D N 1.720 122.201 120.400 0.136 0.000 2.708 82 D HA -0.166 4.474 4.640 -0.000 0.000 0.236 82 D C -0.528 175.872 176.300 0.166 0.000 1.146 82 D CA 1.494 55.592 54.000 0.163 0.000 0.662 82 D CB -0.987 39.927 40.800 0.190 0.000 1.059 82 D HN 0.687 nan 8.370 nan 0.000 0.428 83 I N -0.365 120.306 120.570 0.168 0.000 2.512 83 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 83 I C 0.512 176.776 176.117 0.245 0.000 1.069 83 I CA -0.585 60.799 61.300 0.141 0.000 1.056 83 I CB 1.371 39.408 38.000 0.061 0.000 1.229 83 I HN 0.013 nan 8.210 nan 0.000 0.429 84 G N 3.598 112.459 108.800 0.102 0.000 2.476 84 G HA2 0.244 4.204 3.960 -0.000 0.000 0.269 84 G HA3 0.244 4.204 3.960 -0.000 0.000 0.269 84 G C 1.032 175.838 174.900 -0.157 0.000 1.195 84 G CA 0.163 45.247 45.100 -0.026 0.000 0.843 84 G HN 0.863 nan 8.290 nan 0.000 0.545 85 S N 1.469 116.733 115.700 -0.727 0.000 2.400 85 S HA -0.266 4.204 4.470 -0.000 0.000 0.234 85 S C 1.907 176.416 174.600 -0.153 0.000 1.049 85 S CA 1.716 59.607 58.200 -0.514 0.000 1.039 85 S CB -0.365 62.355 63.200 -0.800 0.000 0.856 85 S HN 0.573 nan 8.310 nan 0.000 0.465 86 N N 1.589 120.176 118.700 -0.188 0.000 2.223 86 N HA -0.052 4.688 4.740 -0.000 0.000 0.185 86 N C 1.750 177.169 175.510 -0.152 0.000 1.016 86 N CA 1.760 54.716 53.050 -0.156 0.000 0.863 86 N CB -1.236 37.145 38.487 -0.176 0.000 0.983 86 N HN 0.580 nan 8.380 nan 0.000 0.429 87 T N 0.662 115.112 114.554 -0.173 0.000 2.746 87 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 87 T C 1.682 176.189 174.700 -0.321 0.000 1.039 87 T CA 0.948 62.893 62.100 -0.258 0.000 1.142 87 T CB -0.351 68.320 68.868 -0.328 0.000 0.866 87 T HN 0.176 nan 8.240 nan 0.000 0.444 88 F N 0.736 120.578 119.950 -0.180 0.000 2.146 88 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 88 F C 2.053 177.729 175.800 -0.206 0.000 1.096 88 F CA 0.738 58.579 58.000 -0.265 0.000 1.275 88 F CB -0.416 38.402 39.000 -0.304 0.000 1.008 88 F HN 0.064 nan 8.300 nan 0.000 0.480 89 L N -0.747 120.488 121.223 0.019 0.000 2.249 89 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 89 L C 0.754 177.613 176.870 -0.019 0.000 1.090 89 L CA 0.626 55.460 54.840 -0.010 0.000 0.802 89 L CB -0.153 41.890 42.059 -0.027 0.000 0.947 89 L HN 0.054 nan 8.230 nan 0.000 0.453 90 L N 0.243 121.431 121.223 -0.058 0.000 3.047 90 L HA 0.263 4.603 4.340 -0.000 0.000 0.242 90 L C -0.039 176.804 176.870 -0.046 0.000 1.315 90 L CA -0.360 54.445 54.840 -0.058 0.000 1.042 90 L CB 0.044 41.991 42.059 -0.187 0.000 1.420 90 L HN 0.176 nan 8.230 nan 0.000 0.517 91 Q N 0.035 119.834 119.800 -0.001 0.000 2.479 91 Q HA -0.008 4.332 4.340 -0.000 0.000 0.267 91 Q C 0.788 176.852 176.000 0.107 0.000 1.071 91 Q CA -0.105 55.721 55.803 0.039 0.000 0.935 91 Q CB 0.774 29.545 28.738 0.056 0.000 1.295 91 Q HN 0.297 nan 8.270 nan 0.000 0.476 92 N N 1.261 120.060 118.700 0.164 0.000 2.149 92 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 92 N C 1.038 176.702 175.510 0.258 0.000 1.019 92 N CA 1.295 54.531 53.050 0.309 0.000 0.857 92 N CB 0.026 38.676 38.487 0.271 0.000 0.997 92 N HN 0.515 nan 8.380 nan 0.000 0.426 93 E N -0.542 119.751 120.200 0.156 0.000 2.204 93 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 93 E C 1.569 178.222 176.600 0.087 0.000 0.989 93 E CA 1.065 57.533 56.400 0.115 0.000 0.824 93 E CB 0.030 29.782 29.700 0.087 0.000 0.756 93 E HN 0.304 nan 8.360 nan 0.000 0.477 94 T N -0.010 114.595 114.554 0.084 0.000 2.732 94 T HA -0.090 4.260 4.350 -0.000 0.000 0.261 94 T C 1.344 176.061 174.700 0.028 0.000 1.040 94 T CA 0.798 62.933 62.100 0.057 0.000 1.145 94 T CB -0.254 68.653 68.868 0.066 0.000 0.866 94 T HN 0.129 nan 8.240 nan 0.000 0.427 95 F N -0.077 119.768 119.950 -0.174 0.000 2.416 95 F HA 0.146 4.673 4.527 -0.000 0.000 0.296 95 F C 1.364 176.870 175.800 -0.490 0.000 1.099 95 F CA 0.582 58.342 58.000 -0.400 0.000 1.427 95 F CB 0.157 38.781 39.000 -0.627 0.000 1.079 95 F HN 0.169 nan 8.300 nan 0.000 0.536 96 Y N -1.473 118.851 120.300 0.040 0.000 2.638 96 Y HA 0.189 4.739 4.550 -0.000 0.000 0.275 96 Y C 1.869 177.748 175.900 -0.035 0.000 1.122 96 Y CA 0.163 58.251 58.100 -0.020 0.000 1.266 96 Y CB -0.410 38.084 38.460 0.057 0.000 1.317 96 Y HN -0.098 nan 8.280 nan 0.000 0.501 97 Q N 0.580 120.463 119.800 0.138 0.000 2.319 97 Q HA 0.245 4.585 4.340 -0.000 0.000 0.202 97 Q C 0.062 176.081 176.000 0.031 0.000 0.896 97 Q CA 0.119 55.969 55.803 0.079 0.000 0.942 97 Q CB 0.471 29.260 28.738 0.086 0.000 1.083 97 Q HN 0.379 nan 8.270 nan 0.000 0.510 98 L N 0.967 122.190 121.223 0.001 0.000 3.717 98 L HA -0.278 4.062 4.340 -0.000 0.000 0.414 98 L C -0.325 176.544 176.870 -0.001 0.000 1.228 98 L CA 0.674 55.500 54.840 -0.023 0.000 0.918 98 L CB -1.546 40.493 42.059 -0.034 0.000 1.865 98 L HN 0.192 nan 8.230 nan 0.000 0.922 99 K N 0.583 120.993 120.400 0.016 0.000 2.087 99 K HA 0.647 4.967 4.320 -0.000 0.000 0.255 99 K C 0.214 176.827 176.600 0.023 0.000 0.988 99 K CA -0.795 55.506 56.287 0.024 0.000 0.915 99 K CB 1.881 34.404 32.500 0.038 0.000 1.043 99 K HN 0.089 nan 8.250 nan 0.000 0.457 100 I N 2.131 122.716 120.570 0.024 0.000 2.353 100 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 100 I C -0.112 176.028 176.117 0.038 0.000 0.992 100 I CA -0.479 60.837 61.300 0.027 0.000 1.268 100 I CB 1.279 39.293 38.000 0.022 0.000 1.387 100 I HN 0.349 nan 8.210 nan 0.000 0.478 101 K N 6.898 127.324 120.400 0.044 0.000 2.426 101 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 101 K C -2.611 174.026 176.600 0.063 0.000 0.941 101 K CA -1.490 54.832 56.287 0.059 0.000 0.808 101 K CB 1.609 34.149 32.500 0.066 0.000 1.265 101 K HN 0.162 nan 8.250 nan 0.000 0.432 102 P HA 0.074 nan 4.420 nan 0.000 0.269 102 P C -1.049 176.300 177.300 0.083 0.000 1.215 102 P CA -0.391 62.759 63.100 0.083 0.000 0.780 102 P CB 0.416 32.178 31.700 0.105 0.000 0.898 103 N N 1.314 120.053 118.700 0.065 0.000 2.405 103 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 103 N C 1.119 176.652 175.510 0.037 0.000 1.152 103 N CA 0.088 53.163 53.050 0.041 0.000 0.948 103 N CB 0.928 39.431 38.487 0.028 0.000 1.111 103 N HN 0.388 nan 8.380 nan 0.000 0.485 104 A N 5.116 127.925 122.820 -0.017 0.000 1.908 104 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 104 A C 2.195 179.663 177.584 -0.193 0.000 1.181 104 A CA 1.131 53.068 52.037 -0.166 0.000 0.627 104 A CB -0.389 18.299 19.000 -0.520 0.000 0.818 104 A HN 0.767 nan 8.150 nan 0.000 0.445 105 L N -0.737 120.379 121.223 -0.179 0.000 2.093 105 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 105 L C 2.603 179.426 176.870 -0.079 0.000 1.085 105 L CA 1.107 55.832 54.840 -0.193 0.000 0.755 105 L CB -0.600 41.368 42.059 -0.151 0.000 0.904 105 L HN 0.371 nan 8.230 nan 0.000 0.435 106 E N 0.009 120.198 120.200 -0.018 0.000 2.110 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 106 E C 2.360 179.003 176.600 0.072 0.000 0.988 106 E CA 1.262 57.680 56.400 0.031 0.000 0.804 106 E CB -0.146 29.580 29.700 0.044 0.000 0.745 106 E HN 0.380 nan 8.360 nan 0.000 0.458 107 S N 1.146 116.903 115.700 0.096 0.000 2.348 107 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 107 S C 2.187 176.897 174.600 0.182 0.000 1.033 107 S CA 0.902 59.201 58.200 0.164 0.000 1.010 107 S CB -0.266 63.088 63.200 0.256 0.000 0.891 107 S HN 0.207 nan 8.310 nan 0.000 0.442 108 I N 1.434 122.079 120.570 0.126 0.000 2.163 108 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 108 I C 2.651 178.867 176.117 0.165 0.000 1.085 108 I CA 1.218 62.582 61.300 0.107 0.000 1.347 108 I CB -0.370 37.585 38.000 -0.075 0.000 1.044 108 I HN 0.234 nan 8.210 nan 0.000 0.408 109 K N 0.850 121.294 120.400 0.073 0.000 2.044 109 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 109 K C 2.103 178.818 176.600 0.192 0.000 1.049 109 K CA 2.041 58.373 56.287 0.075 0.000 0.927 109 K CB -0.092 32.426 32.500 0.029 0.000 0.713 109 K HN 0.122 nan 8.250 nan 0.000 0.443 110 E N 0.009 120.316 120.200 0.180 0.000 2.077 110 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 110 E C 1.860 178.576 176.600 0.193 0.000 0.989 110 E CA 1.420 57.924 56.400 0.175 0.000 0.800 110 E CB -0.500 29.288 29.700 0.146 0.000 0.746 110 E HN 0.419 nan 8.360 nan 0.000 0.452 111 Y N -0.031 120.330 120.300 0.101 0.000 2.128 111 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 111 Y C 1.965 177.929 175.900 0.106 0.000 1.154 111 Y CA 2.045 60.206 58.100 0.101 0.000 1.149 111 Y CB -0.437 38.088 38.460 0.109 0.000 0.976 111 Y HN -0.042 nan 8.280 nan 0.000 0.505 112 V N 0.999 120.965 119.914 0.086 0.000 2.261 112 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 112 V C 2.401 178.526 176.094 0.051 0.000 1.047 112 V CA 2.283 64.588 62.300 0.010 0.000 1.015 112 V CB -0.910 31.026 31.823 0.188 0.000 0.642 112 V HN 0.369 nan 8.190 nan 0.000 0.446 113 K N 0.434 120.939 120.400 0.175 0.000 2.127 113 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 113 K C 1.338 177.928 176.600 -0.017 0.000 1.050 113 K CA 2.112 58.444 56.287 0.076 0.000 0.929 113 K CB -0.198 32.366 32.500 0.107 0.000 0.715 113 K HN 0.476 nan 8.250 nan 0.000 0.457 114 N N -1.074 117.602 118.700 -0.040 0.000 2.320 114 N HA 0.084 4.824 4.740 -0.000 0.000 0.237 114 N C 0.303 175.744 175.510 -0.116 0.000 1.129 114 N CA 0.816 53.828 53.050 -0.063 0.000 0.854 114 N CB 1.443 39.914 38.487 -0.027 0.000 1.083 114 N HN 0.487 nan 8.380 nan 0.000 0.504 115 G N -0.339 108.376 108.800 -0.142 0.000 2.218 115 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 115 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 115 G C 0.506 175.268 174.900 -0.230 0.000 0.994 115 G CA -0.276 44.738 45.100 -0.144 0.000 0.637 115 G HN 0.512 nan 8.290 nan 0.000 0.505 116 G N 0.623 109.114 108.800 -0.515 0.000 2.441 116 G HA2 0.604 4.564 3.960 -0.000 0.000 0.243 116 G HA3 0.604 4.564 3.960 -0.000 0.000 0.243 116 G C 0.611 175.346 174.900 -0.275 0.000 1.281 116 G CA 0.703 45.278 45.100 -0.875 0.000 0.854 116 G HN 1.239 nan 8.290 nan 0.000 0.560 117 G N -0.370 108.456 108.800 0.042 0.000 2.389 117 G HA2 0.540 4.500 3.960 -0.000 0.000 0.317 117 G HA3 0.540 4.500 3.960 -0.000 0.000 0.317 117 G C -1.157 173.917 174.900 0.290 0.000 1.137 117 G CA -0.477 44.725 45.100 0.170 0.000 0.870 117 G HN 0.741 nan 8.290 nan 0.000 0.496 118 L N 2.023 123.376 121.223 0.217 0.000 2.406 118 L HA 0.707 5.047 4.340 -0.000 0.000 0.272 118 L C -0.834 176.106 176.870 0.117 0.000 0.980 118 L CA -0.825 54.112 54.840 0.161 0.000 0.831 118 L CB 1.727 43.854 42.059 0.114 0.000 1.253 118 L HN 0.520 nan 8.230 nan 0.000 0.406 122 G N 2.401 111.619 108.800 0.696 0.000 2.599 122 G HA2 0.754 4.713 3.960 -0.000 0.000 0.264 122 G HA3 0.754 4.713 3.960 -0.000 0.000 0.264 122 G C -0.008 175.245 174.900 0.588 0.000 1.200 122 G CA 0.349 45.904 45.100 0.759 0.000 0.896 122 G HN 1.204 nan 8.290 nan 0.000 0.536 123 G N -1.762 107.369 108.800 0.551 0.000 2.341 123 G HA2 0.208 4.168 3.960 -0.000 0.000 0.293 123 G HA3 0.208 4.168 3.960 -0.000 0.000 0.293 123 G C -0.025 174.962 174.900 0.145 0.000 1.298 123 G CA -0.449 44.714 45.100 0.104 0.000 0.868 123 G HN 0.336 nan 8.290 nan 0.000 0.540 124 Y N -0.582 119.535 120.300 -0.306 0.000 2.333 124 Y HA 0.126 4.676 4.550 -0.000 0.000 0.290 124 Y C 2.503 178.391 175.900 -0.020 0.000 1.144 124 Y CA 1.223 59.223 58.100 -0.167 0.000 1.228 124 Y CB -0.130 38.193 38.460 -0.228 0.000 0.985 124 Y HN 0.207 nan 8.280 nan 0.000 0.542 125 L N -0.779 120.548 121.223 0.172 0.000 3.017 125 L HA 0.225 4.565 4.340 -0.000 0.000 0.255 125 L C 0.174 177.173 176.870 0.214 0.000 1.247 125 L CA 0.128 55.063 54.840 0.157 0.000 1.038 125 L CB 0.117 42.246 42.059 0.116 0.000 1.380 125 L HN -0.158 nan 8.230 nan 0.000 0.548 126 S N -1.112 114.726 115.700 0.230 0.000 2.648 126 S HA 0.744 5.214 4.470 -0.000 0.000 0.305 126 S C -0.511 174.245 174.600 0.259 0.000 1.094 126 S CA -0.625 57.654 58.200 0.132 0.000 0.983 126 S CB 1.514 64.735 63.200 0.036 0.000 1.101 126 S HN 0.079 nan 8.310 nan 0.000 0.514 130 I N 1.051 121.532 120.570 -0.149 0.000 2.683 130 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 130 I C 1.196 177.242 176.117 -0.119 0.000 1.175 130 I CA 0.880 62.023 61.300 -0.263 0.000 1.429 130 I CB 0.167 37.898 38.000 -0.448 0.000 1.371 130 I HN 0.832 nan 8.210 nan 0.000 0.569 131 E N 5.252 125.390 120.200 -0.103 0.000 2.805 131 E HA -0.349 4.001 4.350 -0.000 0.000 0.266 131 E C 0.765 177.343 176.600 -0.038 0.000 1.092 131 E CA 0.459 56.823 56.400 -0.060 0.000 0.781 131 E CB -1.653 28.015 29.700 -0.054 0.000 1.379 131 E HN 1.089 nan 8.360 nan 0.000 0.433 132 A N -0.979 121.826 122.820 -0.025 0.000 2.826 132 A HA -0.392 3.928 4.320 -0.000 0.000 0.274 132 A C 1.293 178.872 177.584 -0.008 0.000 1.443 132 A CA 2.096 54.133 52.037 0.001 0.000 0.833 132 A CB -1.584 17.417 19.000 0.001 0.000 1.023 132 A HN 0.423 nan 8.150 nan 0.000 0.600 133 K N -0.834 119.555 120.400 -0.017 0.000 2.148 133 K HA 0.075 4.394 4.320 -0.000 0.000 0.204 133 K C 2.408 178.977 176.600 -0.051 0.000 1.050 133 K CA 1.220 57.486 56.287 -0.034 0.000 0.942 133 K CB -0.241 32.241 32.500 -0.030 0.000 0.724 133 K HN 0.864 nan 8.250 nan 0.000 0.446 134 A N 1.549 124.362 122.820 -0.012 0.000 1.933 134 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 134 A C 1.058 178.502 177.584 -0.233 0.000 1.175 134 A CA 1.604 53.606 52.037 -0.058 0.000 0.628 134 A CB -0.517 18.583 19.000 0.166 0.000 0.814 134 A HN 0.558 nan 8.150 nan 0.000 0.444 135 N N -3.750 114.905 118.700 -0.075 0.000 2.741 135 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 135 N C 0.107 175.558 175.510 -0.097 0.000 1.115 135 N CA 1.250 54.250 53.050 -0.084 0.000 0.724 135 N CB -2.222 36.192 38.487 -0.123 0.000 1.090 135 N HN 0.588 nan 8.380 nan 0.000 0.558 136 Y N -0.022 120.286 120.300 0.014 0.000 2.293 136 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 136 Y C 2.290 178.189 175.900 -0.001 0.000 1.137 136 Y CA 1.656 59.750 58.100 -0.011 0.000 1.202 136 Y CB -0.042 38.394 38.460 -0.041 0.000 0.990 136 Y HN 0.241 nan 8.280 nan 0.000 0.537 137 K N 0.461 120.959 120.400 0.163 0.000 2.152 137 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 137 K C 0.565 177.199 176.600 0.056 0.000 1.048 137 K CA 1.497 57.845 56.287 0.102 0.000 0.933 137 K CB -0.085 32.467 32.500 0.085 0.000 0.721 137 K HN 0.253 nan 8.250 nan 0.000 0.447 138 N N 1.378 120.096 118.700 0.030 0.000 2.389 138 N HA -0.016 4.724 4.740 -0.000 0.000 0.237 138 N C -0.395 175.112 175.510 -0.004 0.000 1.148 138 N CA 0.460 53.514 53.050 0.007 0.000 0.854 138 N CB 0.792 39.275 38.487 -0.007 0.000 1.115 138 N HN 0.348 nan 8.380 nan 0.000 0.492 139 T N -4.335 110.225 114.554 0.010 0.000 2.887 139 T HA 0.274 4.623 4.350 -0.000 0.000 0.292 139 T C 1.395 176.100 174.700 0.008 0.000 1.087 139 T CA -0.771 61.329 62.100 0.000 0.000 1.009 139 T CB 1.385 70.245 68.868 -0.014 0.000 1.203 139 T HN -0.165 nan 8.240 nan 0.000 0.518 140 V N -0.304 119.607 119.914 -0.005 0.000 2.913 140 V HA 0.099 4.218 4.120 -0.000 0.000 0.260 140 V C 2.079 178.149 176.094 -0.040 0.000 1.098 140 V CA 1.075 63.368 62.300 -0.011 0.000 1.121 140 V CB -1.281 30.539 31.823 -0.006 0.000 0.714 140 V HN 0.701 nan 8.190 nan 0.000 0.487 141 L N 0.879 122.081 121.223 -0.034 0.000 2.395 141 L HA 0.349 4.689 4.340 -0.000 0.000 0.218 141 L C 2.571 179.395 176.870 -0.076 0.000 1.130 141 L CA 1.433 56.226 54.840 -0.078 0.000 0.826 141 L CB -0.735 41.289 42.059 -0.059 0.000 0.941 141 L HN 0.291 nan 8.230 nan 0.000 0.451 142 A N -0.548 122.266 122.820 -0.011 0.000 1.873 142 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 142 A C 2.128 179.690 177.584 -0.037 0.000 1.193 142 A CA 1.894 53.935 52.037 0.006 0.000 0.629 142 A CB -0.527 18.495 19.000 0.037 0.000 0.826 142 A HN 0.455 nan 8.150 nan 0.000 0.447 143 E N -0.198 119.967 120.200 -0.058 0.000 2.265 143 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 143 E C 2.074 178.542 176.600 -0.219 0.000 0.996 143 E CA 1.202 57.568 56.400 -0.057 0.000 0.832 143 E CB -0.435 29.273 29.700 0.013 0.000 0.756 143 E HN 0.474 nan 8.360 nan 0.000 0.491 144 V N 0.909 120.564 119.914 -0.431 0.000 2.548 144 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 144 V C 1.496 177.453 176.094 -0.228 0.000 1.055 144 V CA 0.712 62.616 62.300 -0.660 0.000 1.065 144 V CB -0.352 31.120 31.823 -0.585 0.000 0.681 144 V HN 0.092 nan 8.190 nan 0.000 0.462 145 L N 1.734 122.889 121.223 -0.114 0.000 2.395 145 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 145 L C -1.234 175.654 176.870 0.031 0.000 1.133 145 L CA -1.373 53.456 54.840 -0.019 0.000 0.812 145 L CB 0.401 42.468 42.059 0.013 0.000 1.125 145 L HN 0.042 nan 8.230 nan 0.000 0.452 146 P HA -0.005 nan 4.420 nan 0.000 0.249 146 P C -0.273 177.042 177.300 0.024 0.000 1.241 146 P CA 0.410 63.542 63.100 0.053 0.000 0.781 146 P CB 0.001 31.738 31.700 0.061 0.000 1.088 147 V N -3.258 116.671 119.914 0.026 0.000 2.960 147 V HA 0.585 4.705 4.120 -0.000 0.000 0.315 147 V C 0.067 176.171 176.094 0.017 0.000 1.087 147 V CA -1.375 60.922 62.300 -0.005 0.000 0.982 147 V CB 2.193 33.980 31.823 -0.060 0.000 1.039 147 V HN -0.246 nan 8.190 nan 0.000 0.437 151 D N 0.334 120.742 120.400 0.013 0.000 2.317 151 D HA 0.082 4.722 4.640 -0.000 0.000 0.211 151 D C 0.698 177.004 176.300 0.010 0.000 0.966 151 D CA 1.129 55.137 54.000 0.013 0.000 0.876 151 D CB 0.851 41.654 40.800 0.006 0.000 0.927 151 D HN 0.671 nan 8.370 nan 0.000 0.519 152 G N -0.151 108.652 108.800 0.005 0.000 3.212 152 G HA2 0.096 4.056 3.960 -0.000 0.000 0.188 152 G HA3 0.096 4.056 3.960 -0.000 0.000 0.188 152 G C -0.812 174.090 174.900 0.003 0.000 1.254 152 G CA -0.384 44.716 45.100 -0.001 0.000 0.957 152 G HN -0.143 nan 8.290 nan 0.000 0.596 153 D N 0.857 121.250 120.400 -0.012 0.000 2.520 153 D HA 0.022 4.662 4.640 -0.000 0.000 0.243 153 D C 0.078 176.368 176.300 -0.016 0.000 1.160 153 D CA 0.076 54.065 54.000 -0.019 0.000 0.877 153 D CB 0.961 41.735 40.800 -0.045 0.000 1.150 153 D HN 0.357 nan 8.370 nan 0.000 0.494 154 D N 2.507 122.912 120.400 0.009 0.000 2.424 154 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 154 D C 0.181 176.458 176.300 -0.037 0.000 1.150 154 D CA -0.398 53.598 54.000 -0.007 0.000 0.831 154 D CB -0.132 40.685 40.800 0.029 0.000 0.981 154 D HN 0.202 nan 8.370 nan 0.000 0.500 155 R N 0.021 120.513 120.500 -0.014 0.000 2.491 155 R HA 0.463 4.803 4.340 -0.000 0.000 0.283 155 R C -0.555 175.623 176.300 -0.203 0.000 1.072 155 R CA -0.407 55.697 56.100 0.007 0.000 1.048 155 R CB 1.652 32.036 30.300 0.140 0.000 0.983 155 R HN -0.066 nan 8.270 nan 0.000 0.450 156 V N 3.849 123.463 119.914 -0.500 0.000 2.350 156 V HA 0.142 4.262 4.120 -0.000 0.000 0.285 156 V C -0.187 175.631 176.094 -0.459 0.000 1.014 156 V CA -0.716 61.239 62.300 -0.574 0.000 0.831 156 V CB 1.445 32.647 31.823 -1.034 0.000 1.000 156 V HN 0.650 nan 8.190 nan 0.000 0.433 157 E N 4.731 124.837 120.200 -0.157 0.000 2.200 157 E HA 0.397 4.746 4.350 -0.000 0.000 0.283 157 E C -0.439 176.145 176.600 -0.027 0.000 1.015 157 E CA -0.458 55.946 56.400 0.006 0.000 0.819 157 E CB 1.513 31.309 29.700 0.159 0.000 1.081 157 E HN 0.394 nan 8.360 nan 0.000 0.397 158 K N 3.893 124.287 120.400 -0.010 0.000 2.842 158 K HA 0.212 4.532 4.320 -0.000 0.000 0.176 158 K C -2.058 174.592 176.600 0.084 0.000 1.080 158 K CA -1.610 54.687 56.287 0.017 0.000 0.954 158 K CB 1.685 34.179 32.500 -0.009 0.000 1.203 158 K HN 0.199 nan 8.250 nan 0.000 0.611 159 P HA -0.206 nan 4.420 nan 0.000 0.221 159 P C 0.945 178.303 177.300 0.096 0.000 1.145 159 P CA 1.233 64.418 63.100 0.141 0.000 0.795 159 P CB 0.409 32.177 31.700 0.114 0.000 0.775 160 E N 0.691 120.931 120.200 0.066 0.000 2.435 160 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 160 E C 0.854 177.482 176.600 0.046 0.000 1.029 160 E CA 0.792 57.221 56.400 0.048 0.000 0.865 160 E CB -0.782 28.938 29.700 0.033 0.000 0.833 160 E HN 0.157 nan 8.360 nan 0.000 0.510 161 G N 0.877 109.710 108.800 0.054 0.000 2.879 161 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.686 161 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.686 161 G C -0.668 174.257 174.900 0.042 0.000 1.115 161 G CA -0.265 44.867 45.100 0.053 0.000 0.770 161 G HN 0.271 nan 8.290 nan 0.000 0.601 162 I N -0.221 120.382 120.570 0.054 0.000 2.769 162 I HA 0.604 4.774 4.170 -0.000 0.000 0.298 162 I C 0.563 176.715 176.117 0.058 0.000 1.128 162 I CA -1.230 60.090 61.300 0.033 0.000 1.031 162 I CB 1.587 39.589 38.000 0.003 0.000 1.235 162 I HN 0.666 nan 8.210 nan 0.000 0.423 163 C N 3.560 122.873 119.300 0.023 0.000 2.593 163 C HA 0.691 5.151 4.460 -0.000 0.000 0.409 163 C C 1.202 176.177 174.990 -0.026 0.000 1.304 163 C CA -0.382 58.656 59.018 0.034 0.000 2.007 163 C CB -0.073 27.677 27.740 0.016 0.000 2.614 163 C HN 0.930 nan 8.230 nan 0.000 0.585 164 A N 3.572 126.409 122.820 0.028 0.000 2.483 164 A HA 0.391 4.711 4.320 -0.000 0.000 0.238 164 A C 0.018 177.429 177.584 -0.288 0.000 1.070 164 A CA 0.259 52.199 52.037 -0.163 0.000 0.770 164 A CB 0.220 19.205 19.000 -0.024 0.000 1.008 164 A HN 0.910 nan 8.150 nan 0.000 0.497 165 E N -0.116 119.843 120.200 -0.402 0.000 2.293 165 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 165 E C -0.711 175.585 176.600 -0.506 0.000 0.879 165 E CA -0.701 55.440 56.400 -0.431 0.000 0.756 165 E CB 2.143 31.692 29.700 -0.251 0.000 1.208 165 E HN 0.826 nan 8.360 nan 0.000 0.428 166 A N 2.034 124.539 122.820 -0.525 0.000 2.269 166 A HA 0.311 4.631 4.320 -0.000 0.000 0.302 166 A C 0.790 178.263 177.584 -0.184 0.000 1.266 166 A CA -0.531 51.303 52.037 -0.338 0.000 0.894 166 A CB 0.094 18.957 19.000 -0.228 0.000 1.147 166 A HN 0.523 nan 8.150 nan 0.000 0.537 167 V N 0.133 119.953 119.914 -0.157 0.000 3.650 167 V HA 0.237 4.357 4.120 -0.000 0.000 0.271 167 V C 0.553 176.604 176.094 -0.072 0.000 1.281 167 V CA 0.976 63.210 62.300 -0.110 0.000 1.120 167 V CB 0.048 31.802 31.823 -0.115 0.000 0.856 167 V HN 0.532 nan 8.190 nan 0.000 0.443 168 S N 1.718 117.379 115.700 -0.065 0.000 2.158 168 S HA 0.461 4.931 4.470 -0.000 0.000 0.160 168 S C -2.122 172.465 174.600 -0.021 0.000 1.693 168 S CA -0.525 57.658 58.200 -0.028 0.000 1.251 168 S CB 1.440 64.640 63.200 0.000 0.000 1.153 168 S HN 0.332 nan 8.310 nan 0.000 0.439 169 P HA -0.143 nan 4.420 nan 0.000 0.225 169 P C 1.556 178.834 177.300 -0.038 0.000 1.148 169 P CA 0.793 63.887 63.100 -0.010 0.000 0.779 169 P CB 0.220 31.924 31.700 0.008 0.000 0.780 170 E N -0.600 119.580 120.200 -0.033 0.000 2.318 170 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 170 E C 0.401 176.953 176.600 -0.081 0.000 0.998 170 E CA 0.096 56.464 56.400 -0.054 0.000 0.859 170 E CB -1.253 28.421 29.700 -0.043 0.000 0.812 170 E HN 0.314 nan 8.360 nan 0.000 0.492 171 H N 3.712 122.690 119.070 -0.153 0.000 3.140 171 H HA -0.018 4.538 4.556 -0.000 0.000 0.316 171 H C -1.393 173.769 175.328 -0.276 0.000 0.986 171 H CA -0.276 55.640 56.048 -0.219 0.000 1.397 171 H CB 1.024 30.636 29.762 -0.250 0.000 1.377 171 H HN -0.123 nan 8.280 nan 0.000 0.585 172 P HA -0.254 nan 4.420 nan 0.000 0.217 172 P C 1.458 178.623 177.300 -0.224 0.000 1.151 172 P CA 1.269 64.178 63.100 -0.319 0.000 0.849 172 P CB 0.136 31.654 31.700 -0.302 0.000 0.787 173 V N -0.120 119.707 119.914 -0.144 0.000 2.515 173 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 173 V C 2.507 178.379 176.094 -0.371 0.000 1.058 173 V CA 2.122 64.337 62.300 -0.143 0.000 1.064 173 V CB -0.930 30.804 31.823 -0.149 0.000 0.675 173 V HN 0.087 nan 8.190 nan 0.000 0.461 174 V N -2.800 116.830 119.914 -0.474 0.000 3.605 174 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 174 V C 0.762 176.261 176.094 -0.991 0.000 1.386 174 V CA -0.261 61.416 62.300 -1.038 0.000 1.053 174 V CB -0.755 30.855 31.823 -0.355 0.000 0.857 174 V HN 0.468 nan 8.190 nan 0.000 0.436 175 N N 2.252 120.639 118.700 -0.522 0.000 2.365 175 N HA 0.363 5.103 4.740 -0.000 0.000 0.265 175 N C 1.345 176.692 175.510 -0.272 0.000 1.288 175 N CA 1.938 54.809 53.050 -0.298 0.000 0.869 175 N CB 0.393 38.772 38.487 -0.180 0.000 1.071 175 N HN 0.751 nan 8.380 nan 0.000 0.480 176 G N 2.267 110.967 108.800 -0.167 0.000 2.195 176 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 176 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 176 G C -0.001 174.734 174.900 -0.276 0.000 0.984 176 G CA -0.204 44.836 45.100 -0.100 0.000 0.633 176 G HN 0.475 nan 8.290 nan 0.000 0.525 177 F N 2.178 121.674 119.950 -0.757 0.000 2.496 177 F HA 0.614 5.141 4.527 -0.000 0.000 0.344 177 F C 1.159 176.582 175.800 -0.627 0.000 1.155 177 F CA -0.615 56.533 58.000 -1.420 0.000 1.302 177 F CB 1.321 39.846 39.000 -0.792 0.000 1.159 177 F HN 0.627 nan 8.300 nan 0.000 0.595 178 S N -0.433 115.119 115.700 -0.247 0.000 2.643 178 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 178 S C -0.843 174.002 174.600 0.407 0.000 1.166 178 S CA -0.858 57.465 58.200 0.204 0.000 0.815 178 S CB 1.672 65.005 63.200 0.222 0.000 1.139 178 S HN 0.635 nan 8.310 nan 0.000 0.472 179 D N -0.264 120.373 120.400 0.396 0.000 2.697 179 D HA -0.179 4.461 4.640 -0.000 0.000 0.238 179 D C -1.009 175.531 176.300 0.401 0.000 1.152 179 D CA 0.704 54.936 54.000 0.387 0.000 0.666 179 D CB -1.780 39.239 40.800 0.366 0.000 1.037 179 D HN 0.548 nan 8.370 nan 0.000 0.423 180 Y N -0.176 120.262 120.300 0.230 0.000 2.597 180 Y HA 0.242 4.792 4.550 -0.000 0.000 0.336 180 Y C -1.077 174.658 175.900 -0.276 0.000 1.216 180 Y CA -0.749 57.298 58.100 -0.088 0.000 1.463 180 Y CB 0.311 38.764 38.460 -0.012 0.000 1.303 180 Y HN 0.137 nan 8.280 nan 0.000 0.576 181 P HA 0.171 nan 4.420 nan 0.000 0.278 181 P C -0.884 176.288 177.300 -0.214 0.000 1.266 181 P CA -0.450 62.441 63.100 -0.348 0.000 0.807 181 P CB 1.048 32.468 31.700 -0.468 0.000 1.094 182 V N 1.136 120.922 119.914 -0.213 0.000 2.567 182 V HA 0.288 4.408 4.120 -0.000 0.000 0.289 182 V C -0.138 175.777 176.094 -0.297 0.000 1.049 182 V CA 0.103 62.334 62.300 -0.115 0.000 0.969 182 V CB -0.227 31.568 31.823 -0.046 0.000 0.995 182 V HN 0.324 nan 8.190 nan 0.000 0.471 183 F N 4.427 124.336 119.950 -0.068 0.000 2.556 183 F HA 0.517 5.044 4.527 -0.000 0.000 0.327 183 F C 0.381 176.157 175.800 -0.041 0.000 1.059 183 F CA -0.852 57.116 58.000 -0.054 0.000 0.953 183 F CB 1.478 40.397 39.000 -0.134 0.000 1.227 183 F HN 0.129 nan 8.300 nan 0.000 0.478 184 L N 1.373 122.696 121.223 0.168 0.000 2.640 184 L HA 0.491 4.831 4.340 -0.000 0.000 0.230 184 L C 0.579 177.372 176.870 -0.128 0.000 1.123 184 L CA 0.076 54.975 54.840 0.097 0.000 0.900 184 L CB -0.978 41.211 42.059 0.217 0.000 1.146 184 L HN 0.782 nan 8.230 nan 0.000 0.484 185 G N -0.829 107.666 108.800 -0.509 0.000 2.322 185 G HA2 0.428 4.388 3.960 -0.000 0.000 0.295 185 G HA3 0.428 4.388 3.960 -0.000 0.000 0.295 185 G C -2.136 171.844 174.900 -1.534 0.000 1.369 185 G CA -0.261 44.090 45.100 -1.248 0.000 0.821 185 G HN 0.010 nan 8.290 nan 0.000 0.536 186 Y N -1.970 117.255 120.300 -1.791 0.000 2.702 186 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 186 Y C -1.007 174.451 175.900 -0.738 0.000 1.203 186 Y CA -1.620 55.763 58.100 -1.196 0.000 1.072 186 Y CB 0.497 38.530 38.460 -0.711 0.000 1.327 186 Y HN 0.518 nan 8.280 nan 0.000 0.456 187 N N 1.917 120.539 118.700 -0.130 0.000 2.430 187 N HA 0.159 4.899 4.740 -0.000 0.000 0.265 187 N C -1.082 174.378 175.510 -0.085 0.000 1.100 187 N CA -0.736 52.284 53.050 -0.049 0.000 0.961 187 N CB 1.010 39.541 38.487 0.073 0.000 1.075 187 N HN 0.597 nan 8.380 nan 0.000 0.478 188 Q N 1.964 121.684 119.800 -0.134 0.000 2.293 188 Q HA 0.471 4.811 4.340 -0.000 0.000 0.263 188 Q C -1.029 174.910 176.000 -0.102 0.000 1.002 188 Q CA -0.312 55.469 55.803 -0.037 0.000 0.910 188 Q CB 0.483 29.180 28.738 -0.068 0.000 1.185 188 Q HN 0.735 nan 8.270 nan 0.000 0.401 189 A N 3.307 126.044 122.820 -0.139 0.000 2.564 189 A HA 0.721 5.041 4.320 -0.000 0.000 0.288 189 A C -1.486 176.026 177.584 -0.121 0.000 1.164 189 A CA -0.611 51.338 52.037 -0.147 0.000 0.712 189 A CB 1.740 20.596 19.000 -0.240 0.000 1.303 189 A HN 0.481 nan 8.150 nan 0.000 0.418 190 V N 1.021 120.881 119.914 -0.090 0.000 2.409 190 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 190 V C 0.690 176.743 176.094 -0.069 0.000 1.020 190 V CA -0.374 61.881 62.300 -0.075 0.000 0.848 190 V CB 0.960 32.754 31.823 -0.048 0.000 0.990 190 V HN 1.378 nan 8.190 nan 0.000 0.430 191 A N 5.875 128.647 122.820 -0.080 0.000 2.546 191 A HA 0.296 4.616 4.320 -0.000 0.000 0.243 191 A C 0.711 178.278 177.584 -0.029 0.000 1.063 191 A CA 0.049 52.049 52.037 -0.061 0.000 0.757 191 A CB -0.061 18.897 19.000 -0.070 0.000 0.991 191 A HN 0.851 nan 8.150 nan 0.000 0.503 192 R N 1.653 122.149 120.500 -0.008 0.000 2.734 192 R HA -0.016 4.324 4.340 -0.000 0.000 0.266 192 R C 0.304 176.611 176.300 0.011 0.000 1.044 192 R CA -0.314 55.792 56.100 0.010 0.000 1.128 192 R CB 0.332 30.651 30.300 0.031 0.000 1.010 192 R HN 0.825 nan 8.270 nan 0.000 0.461 193 D N 1.677 122.085 120.400 0.013 0.000 2.172 193 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 193 D C 0.863 177.175 176.300 0.021 0.000 0.999 193 D CA 1.629 55.637 54.000 0.012 0.000 0.856 193 D CB 0.005 40.812 40.800 0.013 0.000 0.934 193 D HN 0.573 nan 8.370 nan 0.000 0.453 194 D N -0.892 119.528 120.400 0.033 0.000 2.340 194 D HA 0.213 4.853 4.640 -0.000 0.000 0.217 194 D C 0.257 176.593 176.300 0.060 0.000 1.081 194 D CA -0.199 53.827 54.000 0.043 0.000 0.842 194 D CB -0.182 40.646 40.800 0.046 0.000 0.934 194 D HN 0.073 nan 8.370 nan 0.000 0.511 195 A N -0.009 122.844 122.820 0.056 0.000 2.281 195 A HA 0.498 4.818 4.320 -0.000 0.000 0.329 195 A C -0.527 177.100 177.584 0.071 0.000 1.122 195 A CA -0.739 51.344 52.037 0.076 0.000 0.850 195 A CB 0.845 19.879 19.000 0.058 0.000 1.207 195 A HN -0.019 nan 8.150 nan 0.000 0.495 196 D N 1.207 121.674 120.400 0.111 0.000 2.392 196 D HA 0.380 5.020 4.640 -0.000 0.000 0.228 196 D C -0.701 175.623 176.300 0.041 0.000 1.074 196 D CA 0.025 54.084 54.000 0.098 0.000 0.838 196 D CB 1.592 42.495 40.800 0.172 0.000 1.067 196 D HN 0.133 nan 8.370 nan 0.000 0.511 197 V N 3.294 123.197 119.914 -0.018 0.000 2.405 197 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 197 V C 1.452 177.493 176.094 -0.088 0.000 1.048 197 V CA -0.279 61.973 62.300 -0.080 0.000 0.966 197 V CB 1.264 33.025 31.823 -0.104 0.000 1.015 197 V HN 0.369 nan 8.190 nan 0.000 0.477 198 V N 5.659 125.501 119.914 -0.121 0.000 2.492 198 V HA 0.198 4.318 4.120 -0.000 0.000 0.241 198 V C 0.526 176.532 176.094 -0.147 0.000 1.041 198 V CA 0.941 63.157 62.300 -0.141 0.000 1.057 198 V CB -0.031 31.672 31.823 -0.201 0.000 0.711 198 V HN 0.593 nan 8.190 nan 0.000 0.468 199 L N 0.210 121.322 121.223 -0.184 0.000 2.341 199 L HA 0.649 4.989 4.340 -0.000 0.000 0.267 199 L C -0.182 176.500 176.870 -0.313 0.000 1.009 199 L CA -0.325 54.369 54.840 -0.244 0.000 0.819 199 L CB 2.185 44.119 42.059 -0.210 0.000 1.323 199 L HN 0.231 nan 8.230 nan 0.000 0.425 200 T N -0.730 113.618 114.554 -0.343 0.000 2.930 200 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 200 T C -0.740 173.683 174.700 -0.462 0.000 1.052 200 T CA -0.724 61.147 62.100 -0.382 0.000 1.017 200 T CB 2.427 71.120 68.868 -0.292 0.000 1.137 200 T HN 0.562 nan 8.240 nan 0.000 0.511 201 I N 1.966 122.199 120.570 -0.562 0.000 2.534 201 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 201 I C -0.356 175.421 176.117 -0.567 0.000 1.094 201 I CA -0.378 60.542 61.300 -0.634 0.000 1.055 201 I CB 1.386 38.817 38.000 -0.949 0.000 1.225 201 I HN 1.000 nan 8.210 nan 0.000 0.435 202 N N 5.915 124.428 118.700 -0.312 0.000 2.735 202 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 202 N C 0.233 175.642 175.510 -0.169 0.000 1.083 202 N CA 1.474 54.423 53.050 -0.168 0.000 0.703 202 N CB -0.848 37.613 38.487 -0.043 0.000 1.005 202 N HN 0.894 nan 8.380 nan 0.000 0.550 203 N N -2.572 116.006 118.700 -0.203 0.000 2.929 203 N HA -0.204 4.536 4.740 -0.000 0.000 0.234 203 N C -0.822 174.569 175.510 -0.199 0.000 0.908 203 N CA 1.718 54.662 53.050 -0.176 0.000 0.993 203 N CB -1.167 37.251 38.487 -0.115 0.000 1.075 203 N HN 0.635 nan 8.380 nan 0.000 0.603 204 D N 1.150 121.391 120.400 -0.265 0.000 2.354 204 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 204 D C -2.058 174.021 176.300 -0.368 0.000 1.138 204 D CA -1.019 52.816 54.000 -0.275 0.000 0.958 204 D CB 0.531 41.188 40.800 -0.237 0.000 1.144 204 D HN 0.051 nan 8.370 nan 0.000 0.458 205 P HA 0.022 nan 4.420 nan 0.000 0.271 205 P C 0.226 177.233 177.300 -0.487 0.000 1.216 205 P CA -0.213 62.681 63.100 -0.342 0.000 0.771 205 P CB 1.076 32.618 31.700 -0.263 0.000 0.864 206 L N 3.843 124.754 121.223 -0.521 0.000 2.519 206 L HA 0.399 4.739 4.340 -0.000 0.000 0.194 206 L C 0.059 176.550 176.870 -0.630 0.000 1.072 206 L CA 0.958 55.378 54.840 -0.700 0.000 0.845 206 L CB -0.195 41.395 42.059 -0.782 0.000 1.138 206 L HN 0.220 nan 8.230 nan 0.000 0.487 207 L N 0.866 121.843 121.223 -0.411 0.000 2.349 207 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 207 L C -1.451 175.225 176.870 -0.324 0.000 0.996 207 L CA -0.519 54.140 54.840 -0.301 0.000 0.825 207 L CB 1.624 43.604 42.059 -0.131 0.000 1.243 207 L HN -0.155 nan 8.230 nan 0.000 0.412 208 V N 5.183 124.855 119.914 -0.404 0.000 2.709 208 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 208 V C -0.774 175.056 176.094 -0.441 0.000 1.062 208 V CA -0.533 61.589 62.300 -0.296 0.000 0.901 208 V CB 1.785 33.501 31.823 -0.178 0.000 1.003 208 V HN 0.526 nan 8.190 nan 0.000 0.425 209 F N 1.595 121.545 119.950 -0.000 0.000 2.561 209 F HA 0.955 5.482 4.527 -0.000 0.000 0.321 209 F C 0.747 176.621 175.800 0.124 0.000 1.065 209 F CA -0.169 57.895 58.000 0.105 0.000 0.934 209 F CB 2.532 41.641 39.000 0.181 0.000 1.215 209 F HN 0.739 nan 8.300 nan 0.000 0.471 210 G N 0.662 109.671 108.800 0.348 0.000 2.619 210 G HA2 0.616 4.576 3.960 -0.000 0.000 0.305 210 G HA3 0.616 4.576 3.960 -0.000 0.000 0.305 210 G C -1.985 173.040 174.900 0.209 0.000 1.330 210 G CA -0.865 44.374 45.100 0.232 0.000 0.789 210 G HN 0.452 nan 8.290 nan 0.000 0.487 211 E N -1.042 119.259 120.200 0.169 0.000 2.317 211 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 211 E C -2.094 174.628 176.600 0.203 0.000 0.885 211 E CA -0.802 55.687 56.400 0.148 0.000 0.760 211 E CB 3.282 33.034 29.700 0.087 0.000 1.227 211 E HN 0.414 nan 8.360 nan 0.000 0.434 212 Y N 2.506 122.825 120.300 0.033 0.000 2.400 212 Y HA 0.100 4.650 4.550 -0.000 0.000 0.335 212 Y C 0.413 176.318 175.900 0.008 0.000 1.066 212 Y CA -0.024 58.090 58.100 0.024 0.000 1.285 212 Y CB 0.186 38.664 38.460 0.030 0.000 1.103 212 Y HN 0.761 nan 8.280 nan 0.000 0.490 213 Q N 1.420 121.023 119.800 -0.329 0.000 2.095 213 Q HA -0.439 3.901 4.340 -0.000 0.000 0.396 213 Q C 0.811 176.749 176.000 -0.103 0.000 0.650 213 Q CA 2.386 58.046 55.803 -0.238 0.000 0.949 213 Q CB -0.661 27.889 28.738 -0.313 0.000 2.635 213 Q HN 0.846 nan 8.270 nan 0.000 0.845 214 Q N 0.438 120.190 119.800 -0.081 0.000 2.432 214 Q HA 0.178 4.518 4.340 -0.000 0.000 0.205 214 Q C 0.632 176.607 176.000 -0.042 0.000 0.945 214 Q CA 0.470 56.239 55.803 -0.057 0.000 0.924 214 Q CB 0.475 29.177 28.738 -0.060 0.000 1.016 214 Q HN 0.375 nan 8.270 nan 0.000 0.503 215 G N 0.517 109.310 108.800 -0.012 0.000 2.412 215 G HA2 0.379 4.339 3.960 -0.000 0.000 0.318 215 G HA3 0.379 4.339 3.960 -0.000 0.000 0.318 215 G C -0.582 174.354 174.900 0.060 0.000 1.146 215 G CA -0.566 44.537 45.100 0.006 0.000 0.882 215 G HN -0.158 nan 8.290 nan 0.000 0.501 216 K N 0.568 121.007 120.400 0.065 0.000 2.156 216 K HA 0.616 4.936 4.320 -0.000 0.000 0.254 216 K C 0.096 176.805 176.600 0.183 0.000 0.950 216 K CA -0.529 55.827 56.287 0.116 0.000 0.849 216 K CB 1.700 34.237 32.500 0.062 0.000 1.100 216 K HN 0.721 nan 8.250 nan 0.000 0.434 217 T N -2.103 112.590 114.554 0.231 0.000 2.907 217 T HA 0.875 5.225 4.350 -0.000 0.000 0.292 217 T C -0.758 174.079 174.700 0.227 0.000 1.043 217 T CA -1.006 61.215 62.100 0.201 0.000 1.003 217 T CB 2.060 71.013 68.868 0.141 0.000 1.084 217 T HN 0.531 nan 8.240 nan 0.000 0.483 218 A N 0.503 123.398 122.820 0.126 0.000 2.549 218 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 218 A C -0.945 176.635 177.584 -0.007 0.000 1.061 218 A CA -0.870 51.131 52.037 -0.061 0.000 0.690 218 A CB 1.266 20.180 19.000 -0.142 0.000 1.287 218 A HN 1.075 nan 8.150 nan 0.000 0.402 219 C N 1.301 120.567 119.300 -0.057 0.000 2.364 219 C HA 0.704 5.164 4.460 -0.000 0.000 0.324 219 C C -0.283 174.765 174.990 0.098 0.000 1.234 219 C CA -0.516 58.582 59.018 0.134 0.000 1.417 219 C CB 0.110 27.957 27.740 0.179 0.000 2.101 219 C HN 0.805 nan 8.230 nan 0.000 0.466 223 D N 0.640 121.564 120.400 0.873 0.000 2.229 223 D HA 0.394 5.034 4.640 -0.000 0.000 0.249 223 D C 1.403 178.281 176.300 0.962 0.000 1.027 223 D CA -0.218 54.267 54.000 0.808 0.000 0.923 223 D CB 1.532 42.693 40.800 0.602 0.000 1.174 223 D HN 0.698 nan 8.370 nan 0.000 0.443 224 C N 0.256 120.000 119.300 0.740 0.000 2.539 224 C HA 0.366 4.826 4.460 -0.000 0.000 0.268 224 C C 0.851 176.214 174.990 0.623 0.000 1.395 224 C CA -0.491 58.947 59.018 0.700 0.000 1.757 224 C CB -0.969 26.750 27.740 -0.035 0.000 1.851 224 C HN 0.275 nan 8.230 nan 0.000 0.545 225 S N 0.530 116.527 115.700 0.496 0.000 2.704 225 S HA 0.687 5.157 4.470 -0.000 0.000 0.296 225 S C -2.918 171.867 174.600 0.309 0.000 1.138 225 S CA -0.617 57.792 58.200 0.348 0.000 0.875 225 S CB 1.515 64.876 63.200 0.268 0.000 1.151 225 S HN 0.063 nan 8.310 nan 0.000 0.500 226 P HA 0.174 nan 4.420 nan 0.000 0.272 226 P C 0.540 177.891 177.300 0.085 0.000 1.240 226 P CA -0.216 62.987 63.100 0.171 0.000 0.791 226 P CB 0.186 31.966 31.700 0.134 0.000 0.978 227 H N -0.644 118.398 119.070 -0.047 0.000 2.512 227 H HA -0.000 4.556 4.556 -0.000 0.000 0.279 227 H C 1.043 176.540 175.328 0.282 0.000 0.999 227 H CA 0.896 56.992 56.048 0.080 0.000 1.283 227 H CB -0.645 29.137 29.762 0.033 0.000 1.421 227 H HN 0.328 nan 8.280 nan 0.000 0.554 228 W N 2.613 123.680 121.300 -0.388 0.000 2.378 228 W HA 0.147 4.807 4.660 -0.000 0.000 0.313 228 W C 1.571 178.200 176.519 0.184 0.000 1.197 228 W CA 1.019 58.269 57.345 -0.159 0.000 1.304 228 W CB -0.948 28.489 29.460 -0.039 0.000 1.148 228 W HN 0.284 nan 8.180 nan 0.000 0.494 229 G N 1.394 110.536 108.800 0.569 0.000 2.439 229 G HA2 0.316 4.276 3.960 -0.000 0.000 0.298 229 G HA3 0.316 4.276 3.960 -0.000 0.000 0.298 229 G C 0.440 175.569 174.900 0.382 0.000 1.044 229 G CA -0.043 45.437 45.100 0.632 0.000 1.168 229 G HN 0.030 nan 8.290 nan 0.000 0.433 230 T N 0.926 115.590 114.554 0.184 0.000 2.667 230 T HA 0.079 4.429 4.350 -0.000 0.000 0.305 230 T C 1.405 176.148 174.700 0.072 0.000 1.022 230 T CA -0.329 61.828 62.100 0.096 0.000 0.995 230 T CB 0.997 69.864 68.868 -0.003 0.000 1.026 230 T HN 0.378 nan 8.240 nan 0.000 0.527 231 Q N -0.006 119.799 119.800 0.009 0.000 2.050 231 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 231 Q C 2.406 178.371 176.000 -0.059 0.000 0.980 231 Q CA 1.887 57.653 55.803 -0.061 0.000 0.840 231 Q CB -0.698 28.000 28.738 -0.067 0.000 0.898 231 Q HN 0.938 nan 8.270 nan 0.000 0.424 232 Q N -0.319 119.469 119.800 -0.020 0.000 2.112 232 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 232 Q C 0.718 176.754 176.000 0.060 0.000 0.987 232 Q CA 0.626 56.431 55.803 0.003 0.000 0.858 232 Q CB -0.104 28.624 28.738 -0.016 0.000 0.905 232 Q HN 0.152 nan 8.270 nan 0.000 0.420 236 W N 4.204 125.475 121.300 -0.048 0.000 2.216 236 W HA 0.505 5.165 4.660 -0.000 0.000 0.326 236 W C -2.133 174.342 176.519 -0.073 0.000 1.319 236 W CA -1.314 56.028 57.345 -0.005 0.000 1.213 236 W CB 0.756 30.290 29.460 0.124 0.000 1.171 236 W HN 0.058 nan 8.180 nan 0.000 0.557 237 P HA -0.205 nan 4.420 nan 0.000 0.217 237 P C 0.888 177.501 177.300 -1.144 0.000 1.148 237 P CA 1.839 64.446 63.100 -0.821 0.000 0.828 237 P CB -0.058 30.985 31.700 -1.095 0.000 0.783 238 F N -4.001 115.102 119.950 -1.413 0.000 2.765 238 F HA 0.146 4.673 4.527 -0.000 0.000 0.302 238 F C 2.063 177.299 175.800 -0.940 0.000 1.111 238 F CA -0.471 56.550 58.000 -1.632 0.000 1.359 238 F CB -1.123 36.176 39.000 -2.835 0.000 1.097 238 F HN -0.128 nan 8.300 nan 0.000 0.577 239 Y N 1.419 121.529 120.300 -0.317 0.000 2.081 239 Y HA -0.339 4.210 4.550 -0.000 0.000 0.280 239 Y C 2.438 178.410 175.900 0.119 0.000 1.163 239 Y CA 2.510 60.667 58.100 0.095 0.000 1.135 239 Y CB -0.693 37.830 38.460 0.104 0.000 0.970 239 Y HN 0.006 nan 8.280 nan 0.000 0.498 240 T N 0.224 114.829 114.554 0.084 0.000 2.737 240 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 240 T C 1.413 176.142 174.700 0.047 0.000 1.038 240 T CA 1.451 63.570 62.100 0.031 0.000 1.144 240 T CB -0.457 68.401 68.868 -0.017 0.000 0.866 240 T HN 0.382 nan 8.240 nan 0.000 0.434 241 D N 1.166 121.576 120.400 0.016 0.000 2.106 241 D HA -0.100 4.540 4.640 -0.000 0.000 0.191 241 D C 2.105 178.560 176.300 0.258 0.000 0.997 241 D CA 0.773 54.859 54.000 0.143 0.000 0.834 241 D CB -0.623 40.286 40.800 0.180 0.000 0.956 241 D HN 0.155 nan 8.370 nan 0.000 0.448 242 L N -0.122 121.197 121.223 0.161 0.000 1.978 242 L HA -0.202 4.138 4.340 -0.000 0.000 0.218 242 L C 2.192 179.056 176.870 -0.009 0.000 1.075 242 L CA 1.889 56.830 54.840 0.167 0.000 0.767 242 L CB -0.941 41.082 42.059 -0.061 0.000 0.890 242 L HN 0.172 nan 8.230 nan 0.000 0.434 243 W N -1.663 119.654 121.300 0.028 0.000 2.443 243 W HA -0.027 4.633 4.660 -0.000 0.000 0.296 243 W C 2.450 179.011 176.519 0.069 0.000 1.202 243 W CA 0.921 58.260 57.345 -0.011 0.000 1.312 243 W CB -0.595 28.755 29.460 -0.183 0.000 1.120 243 W HN -0.093 nan 8.180 nan 0.000 0.536 244 V N 1.276 121.349 119.914 0.264 0.000 2.295 244 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 244 V C 1.949 178.170 176.094 0.212 0.000 1.049 244 V CA 2.167 64.587 62.300 0.200 0.000 1.024 244 V CB -1.015 30.889 31.823 0.135 0.000 0.648 244 V HN 0.171 nan 8.190 nan 0.000 0.447 245 N N 0.203 119.032 118.700 0.214 0.000 2.104 245 N HA -0.175 4.564 4.740 -0.000 0.000 0.190 245 N C 2.050 177.717 175.510 0.262 0.000 1.024 245 N CA 2.055 55.229 53.050 0.206 0.000 0.853 245 N CB -0.760 37.833 38.487 0.177 0.000 1.008 245 N HN 0.626 nan 8.380 nan 0.000 0.424 246 T N 0.026 114.767 114.554 0.312 0.000 2.904 246 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 246 T C 1.916 176.889 174.700 0.455 0.000 1.059 246 T CA 0.551 62.930 62.100 0.466 0.000 1.137 246 T CB -0.178 68.993 68.868 0.506 0.000 0.879 246 T HN 0.107 nan 8.240 nan 0.000 0.467 247 L N 0.376 121.811 121.223 0.353 0.000 2.056 247 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 247 L C 3.064 180.089 176.870 0.257 0.000 1.078 247 L CA 1.400 56.420 54.840 0.300 0.000 0.749 247 L CB -0.691 41.523 42.059 0.259 0.000 0.901 247 L HN 0.299 nan 8.230 nan 0.000 0.433 248 Q N 0.090 120.031 119.800 0.236 0.000 2.084 248 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 248 Q C 2.018 178.131 176.000 0.189 0.000 0.978 248 Q CA 1.854 57.767 55.803 0.184 0.000 0.844 248 Q CB -0.433 28.402 28.738 0.162 0.000 0.898 248 Q HN 0.402 nan 8.270 nan 0.000 0.426 249 F N 0.347 120.348 119.950 0.086 0.000 2.171 249 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 249 F C 1.664 177.499 175.800 0.058 0.000 1.090 249 F CA 1.452 59.461 58.000 0.014 0.000 1.293 249 F CB 0.007 38.939 39.000 -0.115 0.000 1.013 249 F HN 0.279 nan 8.300 nan 0.000 0.486 250 I N -2.030 118.667 120.570 0.212 0.000 3.956 250 I HA 0.452 4.622 4.170 -0.000 0.000 0.333 250 I C 0.872 177.050 176.117 0.102 0.000 1.302 250 I CA -0.308 61.085 61.300 0.155 0.000 1.122 250 I CB -0.923 37.279 38.000 0.336 0.000 1.013 250 I HN -0.009 nan 8.210 nan 0.000 0.405 251 A N 2.037 124.914 122.820 0.094 0.000 2.466 251 A HA 0.171 4.491 4.320 -0.000 0.000 0.238 251 A C 0.628 178.233 177.584 0.034 0.000 1.074 251 A CA -0.237 51.854 52.037 0.090 0.000 0.774 251 A CB 0.083 19.140 19.000 0.095 0.000 1.015 251 A HN 0.585 nan 8.150 nan 0.000 0.498 252 R N 0.673 121.198 120.500 0.042 0.000 2.523 252 R HA -0.019 4.320 4.340 -0.000 0.000 0.281 252 R C 0.570 176.865 176.300 -0.008 0.000 0.969 252 R CA 0.953 57.054 56.100 0.002 0.000 1.093 252 R CB 0.253 30.562 30.300 0.016 0.000 0.917 252 R HN 0.832 nan 8.270 nan 0.000 0.408 253 K N 0.000 120.382 120.400 -0.030 0.000 2.780 253 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 253 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 253 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543