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 3nzr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKANFYKNR VCLNVLAGSV DNAADIYDAA EGHVLVGVLS KNYPDVDTAV DATA SEQUENCE EDXKKYSEVT NNAVSVGLGA GDPNQSXXVS LISQHVQPQH INQVFTGVAT DATA SEQUENCE SRALAGQDKS IVNGLISPTG TVGXVKISTG PLSSRSEDAI VPVETAIAXL DATA SEQUENCE KDXGGSSVKY FPXGGLETRE EFACVAKACA DKDFWLEPTG GIDLENYEEI DATA SEQUENCE XQIALDAGVS KIIPHIYSSI IDKATGNTRP EDVKTLLDXT KKLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 L N 3.176 124.436 121.223 0.062 0.000 2.808 3 L HA 0.466 4.806 4.340 0.000 0.000 0.246 3 L C 0.681 177.615 176.870 0.106 0.000 1.153 3 L CA -0.182 54.703 54.840 0.075 0.000 0.956 3 L CB 0.255 42.355 42.059 0.067 0.000 1.270 3 L HN 0.438 nan 8.230 nan 0.000 0.528 4 K N 1.892 122.358 120.400 0.110 0.000 2.265 4 K HA 0.615 4.935 4.320 0.000 0.000 0.267 4 K C -0.167 176.519 176.600 0.143 0.000 0.994 4 K CA -0.431 55.946 56.287 0.150 0.000 0.860 4 K CB 1.712 34.294 32.500 0.138 0.000 1.099 4 K HN 0.013 nan 8.250 nan 0.000 0.448 5 A N 3.542 126.460 122.820 0.164 0.000 2.445 5 A HA 0.065 4.385 4.320 0.000 0.000 0.242 5 A C -0.011 177.592 177.584 0.032 0.000 1.075 5 A CA -0.335 51.719 52.037 0.028 0.000 0.777 5 A CB 0.140 19.058 19.000 -0.136 0.000 1.013 5 A HN 0.836 nan 8.150 nan 0.000 0.493 6 N N 1.807 120.488 118.700 -0.031 0.000 2.719 6 N HA 0.256 4.996 4.740 0.000 0.000 0.243 6 N C -1.426 174.177 175.510 0.155 0.000 1.104 6 N CA -0.204 52.900 53.050 0.089 0.000 0.981 6 N CB -0.710 37.804 38.487 0.044 0.000 1.290 6 N HN 0.408 nan 8.380 nan 0.000 0.513 7 F N 2.657 122.671 119.950 0.107 0.000 2.467 7 F HA 0.112 4.639 4.527 0.000 0.000 0.362 7 F C 0.665 176.454 175.800 -0.018 0.000 1.090 7 F CA -0.648 57.375 58.000 0.039 0.000 1.202 7 F CB 0.276 39.218 39.000 -0.097 0.000 1.113 7 F HN 0.340 nan 8.300 nan 0.000 0.541 8 Y N 5.385 125.603 120.300 -0.136 0.000 2.745 8 Y HA 0.032 4.583 4.550 0.001 0.000 0.335 8 Y C 0.758 176.538 175.900 -0.199 0.000 1.212 8 Y CA -0.577 57.197 58.100 -0.543 0.000 1.535 8 Y CB 0.009 38.143 38.460 -0.542 0.000 1.220 8 Y HN 0.608 nan 8.280 nan 0.000 0.531 9 K N 3.718 123.601 120.400 -0.861 0.000 3.088 9 K HA -0.348 3.972 4.320 0.000 0.000 0.273 9 K C -0.014 176.431 176.600 -0.259 0.000 1.111 9 K CA 1.348 57.289 56.287 -0.577 0.000 0.803 9 K CB -2.169 29.960 32.500 -0.617 0.000 1.226 9 K HN 1.022 nan 8.250 nan 0.000 0.485 10 N N -2.289 116.315 118.700 -0.160 0.000 2.708 10 N HA -0.315 4.425 4.740 0.000 0.000 0.249 10 N C 0.813 176.187 175.510 -0.227 0.000 1.097 10 N CA 1.361 54.333 53.050 -0.130 0.000 0.710 10 N CB -0.431 37.968 38.487 -0.146 0.000 1.032 10 N HN 0.492 nan 8.380 nan 0.000 0.551 11 R N -0.767 119.679 120.500 -0.089 0.000 2.622 11 R HA 0.383 4.723 4.340 0.000 0.000 0.180 11 R C -0.819 175.549 176.300 0.114 0.000 0.813 11 R CA 0.755 56.801 56.100 -0.090 0.000 1.049 11 R CB 1.163 31.438 30.300 -0.043 0.000 1.438 11 R HN 0.034 nan 8.270 nan 0.000 0.636 12 V N 0.369 120.455 119.914 0.286 0.000 2.531 12 V HA 0.430 4.550 4.120 0.000 0.000 0.301 12 V C -1.121 175.105 176.094 0.219 0.000 1.034 12 V CA -1.117 61.354 62.300 0.286 0.000 0.865 12 V CB 1.631 33.575 31.823 0.202 0.000 0.995 12 V HN 0.322 nan 8.190 nan 0.000 0.424 13 C N 6.806 126.108 119.300 0.004 0.000 2.364 13 C HA 0.660 5.120 4.460 0.000 0.000 0.324 13 C C -0.084 174.821 174.990 -0.142 0.000 1.234 13 C CA -0.677 58.191 59.018 -0.251 0.000 1.417 13 C CB -0.141 27.082 27.740 -0.862 0.000 2.101 13 C HN 0.889 nan 8.230 nan 0.000 0.466 14 L N 5.534 126.704 121.223 -0.087 0.000 2.439 14 L HA 0.337 4.677 4.340 0.000 0.000 0.269 14 L C 0.354 177.129 176.870 -0.158 0.000 1.179 14 L CA 0.345 55.137 54.840 -0.080 0.000 0.828 14 L CB 0.294 42.306 42.059 -0.078 0.000 1.106 14 L HN 0.687 nan 8.230 nan 0.000 0.467 15 N N 2.261 120.848 118.700 -0.188 0.000 2.461 15 N HA 0.542 5.282 4.740 0.000 0.000 0.284 15 N C -1.375 174.090 175.510 -0.075 0.000 1.049 15 N CA -0.326 52.560 53.050 -0.273 0.000 0.889 15 N CB 1.925 39.995 38.487 -0.694 0.000 1.365 15 N HN 0.407 nan 8.380 nan 0.000 0.499 16 V N 1.065 120.984 119.914 0.009 0.000 3.049 16 V HA 0.631 4.751 4.120 0.000 0.000 0.309 16 V C -0.409 175.703 176.094 0.029 0.000 1.148 16 V CA -0.998 61.367 62.300 0.109 0.000 0.990 16 V CB 1.792 33.640 31.823 0.042 0.000 1.039 16 V HN 0.376 nan 8.190 nan 0.000 0.430 17 L N 2.558 123.769 121.223 -0.020 0.000 2.418 17 L HA 0.800 5.140 4.340 0.000 0.000 0.265 17 L C 0.606 177.445 176.870 -0.053 0.000 1.143 17 L CA -0.175 54.583 54.840 -0.136 0.000 0.809 17 L CB 1.486 43.393 42.059 -0.254 0.000 1.124 17 L HN 1.021 nan 8.230 nan 0.000 0.456 18 A N 0.929 123.718 122.820 -0.050 0.000 2.318 18 A HA 0.571 4.891 4.320 0.000 0.000 0.324 18 A C 0.724 178.342 177.584 0.056 0.000 1.170 18 A CA -0.157 51.907 52.037 0.045 0.000 0.810 18 A CB 1.352 20.448 19.000 0.159 0.000 1.198 18 A HN 0.899 nan 8.150 nan 0.000 0.484 19 G N 0.699 109.540 108.800 0.068 0.000 2.623 19 G HA2 0.358 4.318 3.960 0.000 0.000 0.214 19 G HA3 0.358 4.318 3.960 0.000 0.000 0.214 19 G C 0.535 175.500 174.900 0.109 0.000 1.138 19 G CA 1.057 46.192 45.100 0.059 0.000 0.794 19 G HN 1.753 nan 8.290 nan 0.000 0.535 20 S N -2.636 113.167 115.700 0.172 0.000 2.611 20 S HA 0.224 4.694 4.470 0.000 0.000 0.270 20 S C 0.512 175.130 174.600 0.030 0.000 1.131 20 S CA -0.038 58.236 58.200 0.125 0.000 0.826 20 S CB 1.240 64.456 63.200 0.027 0.000 1.095 20 S HN 0.010 nan 8.310 nan 0.000 0.461 21 V N 1.064 120.784 119.914 -0.323 0.000 2.380 21 V HA -0.168 3.952 4.120 0.000 0.000 0.251 21 V C 2.371 178.345 176.094 -0.200 0.000 1.063 21 V CA 2.723 64.695 62.300 -0.547 0.000 1.055 21 V CB -0.999 30.491 31.823 -0.555 0.000 0.657 21 V HN 1.035 nan 8.190 nan 0.000 0.455 22 D N -0.327 120.007 120.400 -0.111 0.000 2.149 22 D HA -0.166 4.474 4.640 0.000 0.000 0.201 22 D C 2.089 178.381 176.300 -0.013 0.000 0.972 22 D CA 1.404 55.370 54.000 -0.055 0.000 0.835 22 D CB -0.302 40.473 40.800 -0.041 0.000 0.966 22 D HN 0.477 nan 8.370 nan 0.000 0.476 23 N N -0.490 118.216 118.700 0.010 0.000 2.084 23 N HA -0.216 4.524 4.740 0.000 0.000 0.190 23 N C 1.825 177.370 175.510 0.060 0.000 1.030 23 N CA 1.181 54.253 53.050 0.037 0.000 0.849 23 N CB -0.089 38.429 38.487 0.052 0.000 1.012 23 N HN 0.198 nan 8.380 nan 0.000 0.423 24 A N 1.176 124.051 122.820 0.091 0.000 1.883 24 A HA -0.112 4.208 4.320 0.000 0.000 0.217 24 A C 2.420 180.057 177.584 0.089 0.000 1.186 24 A CA 2.006 54.118 52.037 0.125 0.000 0.624 24 A CB -1.146 17.986 19.000 0.221 0.000 0.822 24 A HN 0.509 nan 8.150 nan 0.000 0.444 25 A N 0.115 122.956 122.820 0.036 0.000 1.892 25 A HA -0.266 4.055 4.320 0.000 0.000 0.218 25 A C 1.767 179.399 177.584 0.080 0.000 1.188 25 A CA 2.195 54.256 52.037 0.039 0.000 0.631 25 A CB -0.778 18.219 19.000 -0.006 0.000 0.822 25 A HN 0.494 nan 8.150 nan 0.000 0.447 26 D N -0.266 120.164 120.400 0.050 0.000 2.144 26 D HA -0.086 4.554 4.640 0.000 0.000 0.199 26 D C 1.805 178.133 176.300 0.045 0.000 0.984 26 D CA 1.062 55.086 54.000 0.039 0.000 0.834 26 D CB -0.354 40.458 40.800 0.020 0.000 0.955 26 D HN 0.542 nan 8.370 nan 0.000 0.465 27 I N -0.195 120.412 120.570 0.060 0.000 2.252 27 I HA -0.282 3.888 4.170 0.000 0.000 0.245 27 I C 2.230 178.380 176.117 0.056 0.000 1.102 27 I CA 0.840 62.168 61.300 0.047 0.000 1.385 27 I CB -0.182 37.852 38.000 0.056 0.000 1.064 27 I HN -0.022 nan 8.210 nan 0.000 0.414 28 Y N 1.948 122.234 120.300 -0.024 0.000 2.145 28 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 28 Y C 2.229 178.101 175.900 -0.047 0.000 1.145 28 Y CA 1.866 59.943 58.100 -0.039 0.000 1.148 28 Y CB -0.251 38.191 38.460 -0.031 0.000 0.981 28 Y HN 0.210 nan 8.280 nan 0.000 0.507 29 D N -0.016 120.423 120.400 0.066 0.000 2.097 29 D HA -0.197 4.443 4.640 0.000 0.000 0.195 29 D C 2.291 178.546 176.300 -0.075 0.000 0.989 29 D CA 1.564 55.554 54.000 -0.016 0.000 0.827 29 D CB -0.715 40.104 40.800 0.032 0.000 0.966 29 D HN 0.466 nan 8.370 nan 0.000 0.456 30 A N 0.848 123.637 122.820 -0.052 0.000 1.933 30 A HA -0.013 4.307 4.320 0.000 0.000 0.218 30 A C 2.129 179.658 177.584 -0.092 0.000 1.175 30 A CA 1.928 53.929 52.037 -0.060 0.000 0.628 30 A CB -0.446 18.529 19.000 -0.041 0.000 0.814 30 A HN 0.235 nan 8.150 nan 0.000 0.444 31 A N -1.087 121.656 122.820 -0.129 0.000 2.278 31 A HA 0.333 4.653 4.320 0.000 0.000 0.212 31 A C 0.584 178.057 177.584 -0.185 0.000 1.213 31 A CA 0.636 52.589 52.037 -0.140 0.000 0.840 31 A CB -0.552 18.363 19.000 -0.140 0.000 0.866 31 A HN 0.562 nan 8.150 nan 0.000 0.489 32 E N -2.215 117.847 120.200 -0.229 0.000 2.494 32 E HA -0.296 4.054 4.350 0.000 0.000 0.249 32 E C 0.992 177.237 176.600 -0.592 0.000 1.184 32 E CA 0.491 56.725 56.400 -0.277 0.000 0.727 32 E CB -1.952 27.700 29.700 -0.079 0.000 1.281 32 E HN 1.467 nan 8.360 nan 0.000 0.405 33 G N 0.086 108.376 108.800 -0.850 0.000 2.225 33 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 33 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 33 G C 0.109 174.606 174.900 -0.671 0.000 0.988 33 G CA 0.372 44.785 45.100 -1.144 0.000 0.625 33 G HN 0.494 nan 8.290 nan 0.000 0.527 34 H N 0.104 119.037 119.070 -0.228 0.000 2.768 34 H HA 0.584 5.140 4.556 -0.000 0.000 0.219 34 H C 0.060 175.293 175.328 -0.159 0.000 1.898 34 H CA 0.777 56.745 56.048 -0.132 0.000 1.313 34 H CB -0.015 29.733 29.762 -0.023 0.000 1.701 34 H HN 0.413 nan 8.280 nan 0.000 0.534 35 V N 1.869 121.718 119.914 -0.108 0.000 3.204 35 V HA 0.392 4.512 4.120 0.000 0.000 0.298 35 V C -1.607 174.443 176.094 -0.074 0.000 1.328 35 V CA -0.856 61.387 62.300 -0.094 0.000 1.035 35 V CB 3.189 34.969 31.823 -0.071 0.000 1.095 35 V HN 0.329 nan 8.190 nan 0.000 0.442 36 L N 4.271 125.427 121.223 -0.111 0.000 2.365 36 L HA 0.699 5.039 4.340 0.000 0.000 0.273 36 L C -0.850 175.978 176.870 -0.071 0.000 1.000 36 L CA -0.936 53.848 54.840 -0.093 0.000 0.819 36 L CB 2.108 44.040 42.059 -0.211 0.000 1.284 36 L HN 0.411 nan 8.230 nan 0.000 0.418 37 V N 1.848 121.750 119.914 -0.021 0.000 2.370 37 V HA 0.481 4.601 4.120 0.000 0.000 0.279 37 V C 0.604 176.655 176.094 -0.072 0.000 1.029 37 V CA -0.458 61.830 62.300 -0.020 0.000 0.870 37 V CB 1.519 33.368 31.823 0.044 0.000 0.984 37 V HN 0.861 nan 8.190 nan 0.000 0.451 38 G N 4.267 113.008 108.800 -0.098 0.000 2.353 38 G HA2 0.527 4.487 3.960 0.000 0.000 0.284 38 G HA3 0.527 4.487 3.960 0.000 0.000 0.284 38 G C -0.778 174.002 174.900 -0.200 0.000 1.172 38 G CA -0.190 44.835 45.100 -0.125 0.000 0.854 38 G HN 0.566 nan 8.290 nan 0.000 0.485 39 V N 3.568 123.362 119.914 -0.201 0.000 2.540 39 V HA 0.413 4.533 4.120 0.000 0.000 0.302 39 V C -0.011 176.031 176.094 -0.086 0.000 1.035 39 V CA -0.702 61.455 62.300 -0.238 0.000 0.873 39 V CB 1.648 33.218 31.823 -0.423 0.000 0.992 39 V HN 0.612 nan 8.190 nan 0.000 0.428 40 L N 3.635 124.838 121.223 -0.033 0.000 2.282 40 L HA 0.362 4.702 4.340 0.000 0.000 0.288 40 L C 1.680 178.620 176.870 0.117 0.000 1.033 40 L CA -0.246 54.594 54.840 0.000 0.000 0.807 40 L CB 1.867 43.889 42.059 -0.061 0.000 1.209 40 L HN 0.870 nan 8.230 nan 0.000 0.423 41 S N 2.051 117.809 115.700 0.096 0.000 2.387 41 S HA -0.246 4.224 4.470 0.000 0.000 0.230 41 S C 1.681 176.370 174.600 0.149 0.000 1.035 41 S CA 1.284 59.566 58.200 0.138 0.000 1.014 41 S CB -0.176 63.060 63.200 0.060 0.000 0.836 41 S HN 0.713 nan 8.310 nan 0.000 0.466 42 K N 1.035 121.473 120.400 0.063 0.000 2.362 42 K HA 0.069 4.389 4.320 0.000 0.000 0.200 42 K C 0.799 177.388 176.600 -0.019 0.000 1.046 42 K CA 0.853 57.156 56.287 0.025 0.000 0.952 42 K CB -0.192 32.307 32.500 -0.002 0.000 0.753 42 K HN 0.330 nan 8.250 nan 0.000 0.466 43 N N 0.018 118.672 118.700 -0.078 0.000 2.449 43 N HA -0.002 4.738 4.740 0.000 0.000 0.191 43 N C -1.035 174.156 175.510 -0.532 0.000 1.161 43 N CA 0.519 53.386 53.050 -0.304 0.000 0.863 43 N CB 0.263 38.491 38.487 -0.431 0.000 0.980 43 N HN 0.111 nan 8.380 nan 0.000 0.458 44 Y N -0.778 119.518 120.300 -0.006 0.000 2.524 44 Y HA 0.342 4.892 4.550 0.001 0.000 0.347 44 Y C -1.543 174.359 175.900 0.004 0.000 1.005 44 Y CA -1.755 56.347 58.100 0.003 0.000 1.025 44 Y CB 1.726 40.190 38.460 0.006 0.000 1.275 44 Y HN -0.164 nan 8.280 nan 0.000 0.460 45 P HA 0.011 nan 4.420 nan 0.000 0.224 45 P C -0.712 176.637 177.300 0.083 0.000 1.157 45 P CA 1.233 64.388 63.100 0.093 0.000 0.799 45 P CB 0.676 32.421 31.700 0.075 0.000 0.809 46 D N -3.171 117.287 120.400 0.096 0.000 2.665 46 D HA 0.083 4.723 4.640 0.000 0.000 0.287 46 D C 0.739 177.066 176.300 0.045 0.000 1.266 46 D CA -0.907 53.130 54.000 0.061 0.000 0.830 46 D CB 0.565 41.392 40.800 0.045 0.000 1.356 46 D HN -0.335 nan 8.370 nan 0.000 0.437 47 V N 0.320 120.254 119.914 0.033 0.000 2.295 47 V HA -0.194 3.926 4.120 0.000 0.000 0.246 47 V C 1.386 177.485 176.094 0.009 0.000 1.049 47 V CA 2.290 64.605 62.300 0.025 0.000 1.024 47 V CB -0.613 31.242 31.823 0.053 0.000 0.648 47 V HN 0.584 nan 8.190 nan 0.000 0.447 48 D N -0.349 120.059 120.400 0.014 0.000 2.144 48 D HA -0.114 4.526 4.640 0.000 0.000 0.200 48 D C 2.282 178.562 176.300 -0.033 0.000 0.978 48 D CA 1.714 55.709 54.000 -0.008 0.000 0.833 48 D CB -0.413 40.382 40.800 -0.009 0.000 0.961 48 D HN 0.397 nan 8.370 nan 0.000 0.470 49 T N 0.794 115.339 114.554 -0.016 0.000 2.746 49 T HA -0.110 4.240 4.350 0.000 0.000 0.267 49 T C 2.027 176.628 174.700 -0.165 0.000 1.039 49 T CA 1.483 63.578 62.100 -0.008 0.000 1.142 49 T CB -0.217 68.703 68.868 0.088 0.000 0.866 49 T HN 0.190 nan 8.240 nan 0.000 0.444 50 A N 0.873 123.506 122.820 -0.313 0.000 1.898 50 A HA -0.003 4.317 4.320 0.000 0.000 0.216 50 A C 2.579 179.912 177.584 -0.419 0.000 1.181 50 A CA 1.120 52.682 52.037 -0.791 0.000 0.620 50 A CB -0.918 17.770 19.000 -0.521 0.000 0.819 50 A HN 0.349 nan 8.150 nan 0.000 0.442 51 V N 0.203 120.005 119.914 -0.187 0.000 2.343 51 V HA -0.269 3.851 4.120 0.000 0.000 0.247 51 V C 2.410 178.457 176.094 -0.079 0.000 1.051 51 V CA 2.274 64.521 62.300 -0.088 0.000 1.036 51 V CB -0.838 30.984 31.823 -0.001 0.000 0.654 51 V HN 0.629 nan 8.190 nan 0.000 0.451 52 E N -0.242 119.911 120.200 -0.079 0.000 2.077 52 E HA -0.168 4.183 4.350 0.000 0.000 0.193 52 E C 1.003 177.590 176.600 -0.023 0.000 0.989 52 E CA 1.009 57.383 56.400 -0.043 0.000 0.800 52 E CB -0.082 29.601 29.700 -0.028 0.000 0.746 52 E HN 0.580 nan 8.360 nan 0.000 0.452 56 K N 0.525 120.941 120.400 0.026 0.000 2.148 56 K HA -0.039 4.281 4.320 0.000 0.000 0.204 56 K C 1.541 178.089 176.600 -0.087 0.000 1.050 56 K CA 1.538 57.791 56.287 -0.057 0.000 0.942 56 K CB -0.073 32.353 32.500 -0.122 0.000 0.724 56 K HN 0.121 nan 8.250 nan 0.000 0.446 57 Y N 0.381 120.662 120.300 -0.031 0.000 2.242 57 Y HA -0.192 4.357 4.550 -0.000 0.000 0.291 57 Y C 2.845 178.706 175.900 -0.066 0.000 1.137 57 Y CA 1.266 59.343 58.100 -0.038 0.000 1.181 57 Y CB -0.326 38.123 38.460 -0.018 0.000 0.989 57 Y HN 0.049 nan 8.280 nan 0.000 0.527 58 S N 0.129 115.888 115.700 0.099 0.000 2.383 58 S HA -0.229 4.241 4.470 0.000 0.000 0.229 58 S C 1.825 176.394 174.600 -0.052 0.000 1.030 58 S CA 1.672 59.880 58.200 0.013 0.000 1.002 58 S CB -0.266 62.943 63.200 0.016 0.000 0.829 58 S HN 0.537 nan 8.310 nan 0.000 0.467 59 E N 0.312 120.480 120.200 -0.052 0.000 2.110 59 E HA -0.114 4.236 4.350 0.000 0.000 0.193 59 E C 1.979 178.504 176.600 -0.124 0.000 0.988 59 E CA 1.670 58.022 56.400 -0.080 0.000 0.804 59 E CB -0.259 29.400 29.700 -0.069 0.000 0.745 59 E HN 0.685 nan 8.360 nan 0.000 0.458 60 V N -1.218 118.612 119.914 -0.141 0.000 3.649 60 V HA 0.121 4.241 4.120 0.000 0.000 0.275 60 V C 1.381 177.275 176.094 -0.333 0.000 1.281 60 V CA 1.108 63.301 62.300 -0.178 0.000 1.143 60 V CB -0.011 31.733 31.823 -0.132 0.000 0.892 60 V HN 0.231 nan 8.190 nan 0.000 0.441 61 T N -3.717 110.594 114.554 -0.406 0.000 3.209 61 T HA 0.252 4.602 4.350 0.000 0.000 0.295 61 T C 0.452 174.732 174.700 -0.701 0.000 0.977 61 T CA 0.142 61.779 62.100 -0.772 0.000 0.922 61 T CB -0.531 68.167 68.868 -0.282 0.000 1.152 61 T HN 0.329 nan 8.240 nan 0.000 0.527 62 N N 2.791 121.239 118.700 -0.419 0.000 2.727 62 N HA -0.216 4.524 4.740 0.000 0.000 0.249 62 N C 0.366 175.822 175.510 -0.090 0.000 1.048 62 N CA 1.250 54.186 53.050 -0.189 0.000 0.714 62 N CB -1.859 36.559 38.487 -0.115 0.000 0.959 62 N HN 0.756 nan 8.380 nan 0.000 0.544 63 N N -2.414 116.237 118.700 -0.082 0.000 2.800 63 N HA -0.230 4.510 4.740 0.000 0.000 0.250 63 N C -0.068 175.446 175.510 0.008 0.000 1.078 63 N CA 1.178 54.216 53.050 -0.020 0.000 0.804 63 N CB -1.114 37.374 38.487 0.003 0.000 1.135 63 N HN 0.614 nan 8.380 nan 0.000 0.565 64 A N -0.017 122.804 122.820 0.002 0.000 3.048 64 A HA 0.492 4.812 4.320 0.000 0.000 0.264 64 A C 0.166 177.771 177.584 0.036 0.000 1.796 64 A CA -0.023 52.044 52.037 0.050 0.000 1.445 64 A CB 0.016 19.102 19.000 0.145 0.000 1.074 64 A HN 0.150 nan 8.150 nan 0.000 0.621 65 V N 0.504 120.438 119.914 0.033 0.000 2.715 65 V HA 0.603 4.723 4.120 0.000 0.000 0.310 65 V C 0.270 176.390 176.094 0.044 0.000 1.054 65 V CA -0.473 61.839 62.300 0.021 0.000 0.928 65 V CB 2.139 33.972 31.823 0.016 0.000 1.007 65 V HN 0.550 nan 8.190 nan 0.000 0.437 66 S N 3.085 118.801 115.700 0.027 0.000 2.596 66 S HA 0.579 5.049 4.470 0.000 0.000 0.318 66 S C -0.826 173.815 174.600 0.069 0.000 1.097 66 S CA -0.495 57.772 58.200 0.112 0.000 1.080 66 S CB 1.179 64.419 63.200 0.066 0.000 0.991 66 S HN 0.471 nan 8.310 nan 0.000 0.471 67 V N 5.141 125.099 119.914 0.073 0.000 2.488 67 V HA 0.606 4.726 4.120 0.000 0.000 0.277 67 V C 1.164 177.290 176.094 0.052 0.000 1.046 67 V CA -0.030 62.285 62.300 0.025 0.000 0.986 67 V CB 0.847 32.672 31.823 0.004 0.000 0.989 67 V HN 0.928 nan 8.190 nan 0.000 0.475 68 G N 3.071 111.888 108.800 0.028 0.000 2.489 68 G HA2 0.578 4.538 3.960 0.000 0.000 0.327 68 G HA3 0.578 4.538 3.960 0.000 0.000 0.327 68 G C 0.299 175.208 174.900 0.014 0.000 1.189 68 G CA -0.749 44.371 45.100 0.033 0.000 0.962 68 G HN 0.586 nan 8.290 nan 0.000 0.486 69 L N 1.158 122.387 121.223 0.010 0.000 1.993 69 L HA 0.388 4.728 4.340 0.000 0.000 0.206 69 L C 1.483 178.350 176.870 -0.005 0.000 1.074 69 L CA 1.467 56.309 54.840 0.003 0.000 0.746 69 L CB -0.690 41.367 42.059 -0.004 0.000 0.896 69 L HN 0.944 nan 8.230 nan 0.000 0.435 70 G N -1.918 106.869 108.800 -0.022 0.000 3.233 70 G HA2 0.339 4.299 3.960 0.000 0.000 0.686 70 G HA3 0.339 4.299 3.960 0.000 0.000 0.686 70 G C 0.275 175.165 174.900 -0.017 0.000 1.153 70 G CA -0.705 44.376 45.100 -0.032 0.000 0.853 70 G HN 0.964 nan 8.290 nan 0.000 0.582 71 A N 0.640 123.454 122.820 -0.012 0.000 2.899 71 A HA 0.363 4.683 4.320 0.000 0.000 0.257 71 A C 2.606 180.211 177.584 0.036 0.000 1.335 71 A CA 1.774 53.822 52.037 0.019 0.000 0.924 71 A CB -1.494 17.515 19.000 0.013 0.000 1.105 71 A HN 3.227 nan 8.150 nan 0.000 0.765 72 G N -1.186 107.615 108.800 0.001 0.000 2.225 72 G HA2 -0.142 3.818 3.960 0.000 0.000 0.267 72 G HA3 -0.142 3.818 3.960 0.000 0.000 0.267 72 G C -0.198 174.722 174.900 0.033 0.000 1.024 72 G CA 1.149 46.251 45.100 0.004 0.000 0.784 72 G HN 1.732 nan 8.290 nan 0.000 0.507 73 D N 0.113 120.525 120.400 0.019 0.000 2.347 73 D HA 0.428 5.068 4.640 0.000 0.000 0.235 73 D C -0.134 176.181 176.300 0.025 0.000 1.149 73 D CA -2.238 51.778 54.000 0.026 0.000 0.850 73 D CB 1.282 42.094 40.800 0.021 0.000 1.061 73 D HN 0.144 nan 8.370 nan 0.000 0.487 74 P HA -0.077 nan 4.420 nan 0.000 0.223 74 P C 0.300 177.617 177.300 0.030 0.000 1.151 74 P CA 0.648 63.769 63.100 0.036 0.000 0.787 74 P CB 0.237 31.964 31.700 0.046 0.000 0.788 75 N N -0.304 118.412 118.700 0.027 0.000 2.609 75 N HA -0.070 4.670 4.740 0.000 0.000 0.190 75 N C 1.472 176.994 175.510 0.020 0.000 1.157 75 N CA 0.408 53.472 53.050 0.023 0.000 0.918 75 N CB -0.289 38.210 38.487 0.021 0.000 0.978 75 N HN 0.146 nan 8.380 nan 0.000 0.448 76 Q N -0.281 119.530 119.800 0.020 0.000 2.360 76 Q HA 0.153 4.493 4.340 0.000 0.000 0.202 76 Q C 0.583 176.591 176.000 0.014 0.000 0.915 76 Q CA 0.033 55.847 55.803 0.018 0.000 0.943 76 Q CB 0.263 29.011 28.738 0.018 0.000 1.064 76 Q HN 0.237 nan 8.270 nan 0.000 0.511 81 S N 0.752 116.429 115.700 -0.039 0.000 2.355 81 S HA -0.032 4.438 4.470 0.000 0.000 0.222 81 S C 1.783 176.329 174.600 -0.091 0.000 1.031 81 S CA 1.974 60.140 58.200 -0.057 0.000 0.993 81 S CB -0.154 63.017 63.200 -0.049 0.000 0.859 81 S HN 0.468 nan 8.310 nan 0.000 0.453 82 L N 0.897 122.066 121.223 -0.090 0.000 2.056 82 L HA -0.055 4.285 4.340 0.000 0.000 0.207 82 L C 2.203 178.960 176.870 -0.190 0.000 1.078 82 L CA 0.986 55.737 54.840 -0.148 0.000 0.749 82 L CB -0.578 41.434 42.059 -0.080 0.000 0.901 82 L HN 0.285 nan 8.230 nan 0.000 0.433 83 I N -0.555 119.961 120.570 -0.090 0.000 2.163 83 I HA -0.319 3.851 4.170 0.000 0.000 0.243 83 I C 2.612 178.686 176.117 -0.072 0.000 1.085 83 I CA 1.438 62.704 61.300 -0.057 0.000 1.347 83 I CB -0.277 37.697 38.000 -0.044 0.000 1.044 83 I HN 0.184 nan 8.210 nan 0.000 0.408 84 S N -0.124 115.531 115.700 -0.075 0.000 2.382 84 S HA -0.276 4.194 4.470 0.000 0.000 0.228 84 S C 1.886 176.439 174.600 -0.079 0.000 1.027 84 S CA 1.314 59.479 58.200 -0.057 0.000 0.991 84 S CB -0.374 62.797 63.200 -0.047 0.000 0.823 84 S HN 0.466 nan 8.310 nan 0.000 0.469 85 Q N 0.678 120.383 119.800 -0.159 0.000 2.096 85 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 85 Q C 1.647 177.562 176.000 -0.141 0.000 0.993 85 Q CA 2.076 57.756 55.803 -0.205 0.000 0.862 85 Q CB -0.175 28.343 28.738 -0.365 0.000 0.915 85 Q HN 0.773 nan 8.270 nan 0.000 0.416 86 H N -1.751 117.309 119.070 -0.017 0.000 2.465 86 H HA 0.044 4.600 4.556 -0.000 0.000 0.289 86 H C 2.028 177.345 175.328 -0.019 0.000 1.022 86 H CA 0.673 56.710 56.048 -0.018 0.000 1.340 86 H CB 0.557 30.305 29.762 -0.024 0.000 1.437 86 H HN 0.067 nan 8.280 nan 0.000 0.539 87 V N 0.329 120.294 119.914 0.085 0.000 2.548 87 V HA -0.164 3.956 4.120 0.000 0.000 0.249 87 V C 0.604 176.716 176.094 0.031 0.000 1.055 87 V CA 0.744 63.069 62.300 0.041 0.000 1.065 87 V CB -0.242 31.588 31.823 0.012 0.000 0.681 87 V HN 0.543 nan 8.190 nan 0.000 0.462 88 Q N -0.788 119.026 119.800 0.022 0.000 2.447 88 Q HA -0.161 4.179 4.340 0.000 0.000 0.348 88 Q C -2.212 173.805 176.000 0.027 0.000 1.421 88 Q CA 0.644 56.460 55.803 0.021 0.000 0.978 88 Q CB -1.717 27.037 28.738 0.027 0.000 1.191 88 Q HN 0.492 nan 8.270 nan 0.000 0.371 89 P HA 0.061 nan 4.420 nan 0.000 0.276 89 P C 0.535 177.872 177.300 0.063 0.000 1.261 89 P CA -0.117 63.008 63.100 0.042 0.000 0.800 89 P CB 0.622 32.346 31.700 0.040 0.000 1.066 90 Q N -1.039 118.811 119.800 0.084 0.000 2.224 90 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 90 Q C 0.290 176.396 176.000 0.178 0.000 0.970 90 Q CA 1.407 57.280 55.803 0.118 0.000 0.865 90 Q CB -0.203 28.600 28.738 0.108 0.000 0.922 90 Q HN 0.577 nan 8.270 nan 0.000 0.445 91 H N -1.133 117.966 119.070 0.049 0.000 2.947 91 H HA 0.474 5.030 4.556 0.000 0.000 0.354 91 H C -1.644 173.715 175.328 0.051 0.000 1.085 91 H CA -0.538 55.549 56.048 0.064 0.000 1.253 91 H CB 0.985 30.779 29.762 0.055 0.000 1.757 91 H HN -0.089 nan 8.280 nan 0.000 0.523 92 I N 4.190 124.595 120.570 -0.275 0.000 2.465 92 I HA 0.264 4.434 4.170 0.000 0.000 0.291 92 I C -0.514 175.493 176.117 -0.183 0.000 1.014 92 I CA -0.846 60.373 61.300 -0.136 0.000 1.093 92 I CB 1.780 39.721 38.000 -0.099 0.000 1.267 92 I HN 0.578 nan 8.210 nan 0.000 0.431 93 N N 6.086 124.786 118.700 0.001 0.000 2.438 93 N HA 0.370 5.110 4.740 0.000 0.000 0.282 93 N C -0.865 174.655 175.510 0.017 0.000 1.037 93 N CA -0.511 52.572 53.050 0.055 0.000 0.942 93 N CB 1.895 40.464 38.487 0.136 0.000 1.136 93 N HN 0.484 nan 8.380 nan 0.000 0.481 94 Q N 0.856 120.666 119.800 0.017 0.000 2.421 94 Q HA 0.350 4.690 4.340 0.000 0.000 0.280 94 Q C -0.370 175.657 176.000 0.046 0.000 1.085 94 Q CA -0.787 55.026 55.803 0.016 0.000 0.807 94 Q CB 2.639 31.372 28.738 -0.008 0.000 1.405 94 Q HN 0.461 nan 8.270 nan 0.000 0.419 95 V N -0.953 118.994 119.914 0.055 0.000 3.083 95 V HA 0.302 4.422 4.120 0.000 0.000 0.306 95 V C 1.278 177.456 176.094 0.141 0.000 1.077 95 V CA -0.337 62.026 62.300 0.106 0.000 1.073 95 V CB 0.192 32.072 31.823 0.096 0.000 1.081 95 V HN 0.863 nan 8.190 nan 0.000 0.474 96 F N 2.273 122.250 119.950 0.044 0.000 2.120 96 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 96 F C 2.479 178.297 175.800 0.030 0.000 1.095 96 F CA 2.701 60.728 58.000 0.045 0.000 1.249 96 F CB -0.319 38.710 39.000 0.048 0.000 0.995 96 F HN 0.793 nan 8.300 nan 0.000 0.480 97 T N -2.922 111.752 114.554 0.199 0.000 3.160 97 T HA 0.142 4.492 4.350 0.000 0.000 0.257 97 T C 1.760 176.465 174.700 0.008 0.000 1.147 97 T CA 0.643 62.799 62.100 0.094 0.000 1.064 97 T CB -0.429 68.516 68.868 0.128 0.000 0.949 97 T HN 0.325 nan 8.240 nan 0.000 0.526 98 G N 0.298 109.094 108.800 -0.006 0.000 3.062 98 G HA2 0.254 4.214 3.960 0.000 0.000 0.228 98 G HA3 0.254 4.214 3.960 0.000 0.000 0.228 98 G C 1.248 176.117 174.900 -0.052 0.000 1.094 98 G CA 0.059 45.147 45.100 -0.020 0.000 0.782 98 G HN 0.403 nan 8.290 nan 0.000 0.541 99 V N 1.858 121.717 119.914 -0.092 0.000 2.287 99 V HA -0.226 3.894 4.120 0.000 0.000 0.248 99 V C 3.255 179.294 176.094 -0.093 0.000 1.053 99 V CA 2.419 64.657 62.300 -0.103 0.000 1.027 99 V CB -0.775 30.950 31.823 -0.164 0.000 0.646 99 V HN 0.417 nan 8.190 nan 0.000 0.447 100 A N -0.496 122.261 122.820 -0.105 0.000 1.898 100 A HA -0.187 4.133 4.320 0.000 0.000 0.216 100 A C 2.390 179.939 177.584 -0.059 0.000 1.181 100 A CA 2.298 54.286 52.037 -0.082 0.000 0.620 100 A CB -0.953 17.997 19.000 -0.083 0.000 0.819 100 A HN 0.511 nan 8.150 nan 0.000 0.442 101 T N 0.112 114.635 114.554 -0.052 0.000 2.684 101 T HA -0.129 4.221 4.350 0.000 0.000 0.267 101 T C 2.257 176.929 174.700 -0.046 0.000 1.036 101 T CA 1.777 63.851 62.100 -0.043 0.000 1.148 101 T CB -0.362 68.485 68.868 -0.034 0.000 0.863 101 T HN 0.452 nan 8.240 nan 0.000 0.436 102 S N 0.774 116.445 115.700 -0.049 0.000 2.368 102 S HA -0.116 4.354 4.470 0.000 0.000 0.225 102 S C 2.155 176.725 174.600 -0.050 0.000 1.030 102 S CA 1.249 59.418 58.200 -0.051 0.000 0.999 102 S CB -0.256 62.914 63.200 -0.051 0.000 0.844 102 S HN 0.318 nan 8.310 nan 0.000 0.459 103 R N 1.945 122.415 120.500 -0.050 0.000 2.096 103 R HA 0.054 4.394 4.340 0.000 0.000 0.235 103 R C 2.082 178.359 176.300 -0.038 0.000 1.127 103 R CA 1.690 57.764 56.100 -0.043 0.000 0.968 103 R CB -0.898 29.374 30.300 -0.046 0.000 0.861 103 R HN 0.312 nan 8.270 nan 0.000 0.440 104 A N 0.324 123.121 122.820 -0.039 0.000 1.873 104 A HA -0.020 4.300 4.320 0.000 0.000 0.215 104 A C 2.181 179.744 177.584 -0.034 0.000 1.186 104 A CA 1.383 53.400 52.037 -0.033 0.000 0.616 104 A CB -0.518 18.463 19.000 -0.032 0.000 0.823 104 A HN 0.342 nan 8.150 nan 0.000 0.442 105 L N -0.790 120.407 121.223 -0.044 0.000 2.313 105 L HA -0.055 4.285 4.340 0.000 0.000 0.214 105 L C 2.900 179.737 176.870 -0.056 0.000 1.119 105 L CA 0.632 55.439 54.840 -0.055 0.000 0.809 105 L CB -0.534 41.479 42.059 -0.077 0.000 0.933 105 L HN 0.431 nan 8.230 nan 0.000 0.449 106 A N 0.290 123.083 122.820 -0.046 0.000 1.933 106 A HA 0.010 4.330 4.320 0.000 0.000 0.218 106 A C 2.022 179.594 177.584 -0.019 0.000 1.175 106 A CA 1.365 53.382 52.037 -0.033 0.000 0.628 106 A CB -0.736 18.248 19.000 -0.027 0.000 0.814 106 A HN 0.517 nan 8.150 nan 0.000 0.444 107 G N -1.776 107.013 108.800 -0.018 0.000 2.155 107 G HA2 -0.210 3.750 3.960 0.000 0.000 0.257 107 G HA3 -0.210 3.750 3.960 0.000 0.000 0.257 107 G C -0.063 174.835 174.900 -0.003 0.000 0.983 107 G CA 1.098 46.192 45.100 -0.010 0.000 0.676 107 G HN 1.315 nan 8.290 nan 0.000 0.528 108 Q N -1.694 118.105 119.800 -0.002 0.000 2.590 108 Q HA 0.682 5.022 4.340 0.000 0.000 0.295 108 Q C -0.568 175.434 176.000 0.003 0.000 0.973 108 Q CA -0.802 55.004 55.803 0.005 0.000 0.768 108 Q CB 0.574 29.320 28.738 0.014 0.000 1.479 108 Q HN -0.077 nan 8.270 nan 0.000 0.419 109 D N -0.432 119.972 120.400 0.008 0.000 2.342 109 D HA 0.162 4.802 4.640 0.000 0.000 0.221 109 D C 0.195 176.509 176.300 0.023 0.000 1.101 109 D CA 0.234 54.236 54.000 0.004 0.000 0.837 109 D CB 0.449 41.249 40.800 -0.001 0.000 0.938 109 D HN 0.486 nan 8.370 nan 0.000 0.508 110 K N -0.169 120.255 120.400 0.041 0.000 2.128 110 K HA 0.115 4.435 4.320 0.000 0.000 0.202 110 K C 0.755 177.413 176.600 0.097 0.000 1.050 110 K CA 0.217 56.549 56.287 0.075 0.000 0.966 110 K CB 0.249 32.794 32.500 0.075 0.000 0.759 110 K HN -0.127 nan 8.250 nan 0.000 0.454 111 S N 1.641 117.382 115.700 0.068 0.000 2.552 111 S HA 0.033 4.503 4.470 0.000 0.000 0.289 111 S C 0.312 174.951 174.600 0.063 0.000 1.304 111 S CA -0.076 58.166 58.200 0.070 0.000 1.063 111 S CB 0.216 63.435 63.200 0.031 0.000 0.848 111 S HN 0.115 nan 8.310 nan 0.000 0.499 112 I N 3.264 123.898 120.570 0.106 0.000 2.452 112 I HA 0.126 4.296 4.170 0.000 0.000 0.287 112 I C -0.364 175.687 176.117 -0.109 0.000 1.079 112 I CA -0.187 61.169 61.300 0.093 0.000 1.387 112 I CB 0.488 38.681 38.000 0.321 0.000 1.404 112 I HN 0.242 nan 8.210 nan 0.000 0.522 113 V N 6.746 126.598 119.914 -0.102 0.000 2.334 113 V HA 0.238 4.358 4.120 0.000 0.000 0.281 113 V C 0.023 176.059 176.094 -0.097 0.000 1.016 113 V CA -0.840 61.383 62.300 -0.129 0.000 0.832 113 V CB 1.193 32.968 31.823 -0.080 0.000 0.999 113 V HN 0.846 nan 8.190 nan 0.000 0.439 114 N N 3.646 122.280 118.700 -0.110 0.000 2.463 114 N HA 0.642 5.382 4.740 0.000 0.000 0.270 114 N C -0.147 175.394 175.510 0.051 0.000 1.205 114 N CA -0.322 52.739 53.050 0.019 0.000 0.974 114 N CB 1.711 40.268 38.487 0.116 0.000 1.197 114 N HN 0.655 nan 8.380 nan 0.000 0.504 115 G N -0.170 108.702 108.800 0.120 0.000 2.666 115 G HA2 0.472 4.432 3.960 0.000 0.000 0.303 115 G HA3 0.472 4.432 3.960 0.000 0.000 0.303 115 G C -1.421 173.611 174.900 0.220 0.000 1.412 115 G CA -0.698 44.489 45.100 0.145 0.000 0.979 115 G HN 0.619 nan 8.290 nan 0.000 0.507 116 L N 4.399 125.745 121.223 0.205 0.000 2.369 116 L HA 0.673 5.013 4.340 0.000 0.000 0.279 116 L C 0.213 177.231 176.870 0.247 0.000 1.108 116 L CA -0.470 54.491 54.840 0.202 0.000 0.852 116 L CB 0.064 42.209 42.059 0.143 0.000 1.169 116 L HN 0.510 nan 8.230 nan 0.000 0.452 117 I N 1.249 121.971 120.570 0.254 0.000 2.934 117 I HA 0.788 4.958 4.170 0.000 0.000 0.306 117 I C -0.677 175.542 176.117 0.170 0.000 1.110 117 I CA -0.526 60.902 61.300 0.214 0.000 1.019 117 I CB 2.382 40.533 38.000 0.251 0.000 1.227 117 I HN 0.484 nan 8.210 nan 0.000 0.434 118 S N 3.099 118.847 115.700 0.080 0.000 2.634 118 S HA 0.684 5.154 4.470 0.000 0.000 0.296 118 S C -2.723 171.847 174.600 -0.050 0.000 1.104 118 S CA -1.151 57.000 58.200 -0.081 0.000 0.920 118 S CB 2.000 65.163 63.200 -0.061 0.000 1.111 118 S HN 0.531 nan 8.310 nan 0.000 0.493 119 P HA 0.269 nan 4.420 nan 0.000 0.274 119 P C 0.461 177.760 177.300 -0.002 0.000 1.237 119 P CA -0.193 62.903 63.100 -0.008 0.000 0.793 119 P CB 0.465 32.111 31.700 -0.089 0.000 0.977 120 T N -3.630 110.948 114.554 0.041 0.000 3.016 120 T HA 0.374 4.724 4.350 0.000 0.000 0.271 120 T C 1.178 175.886 174.700 0.014 0.000 0.968 120 T CA 0.493 62.602 62.100 0.016 0.000 0.891 120 T CB -0.320 68.562 68.868 0.023 0.000 1.149 120 T HN 0.594 nan 8.240 nan 0.000 0.524 121 G N 0.952 109.768 108.800 0.026 0.000 2.213 121 G HA2 -0.177 3.783 3.960 0.000 0.000 0.236 121 G HA3 -0.177 3.783 3.960 0.000 0.000 0.236 121 G C 0.122 175.038 174.900 0.028 0.000 0.991 121 G CA 0.081 45.194 45.100 0.021 0.000 0.629 121 G HN 0.777 nan 8.290 nan 0.000 0.517 122 T N 1.507 116.082 114.554 0.035 0.000 2.815 122 T HA 0.541 4.891 4.350 0.000 0.000 0.289 122 T C 0.353 175.078 174.700 0.041 0.000 1.000 122 T CA -0.330 61.788 62.100 0.030 0.000 0.958 122 T CB 2.397 71.277 68.868 0.020 0.000 0.944 122 T HN 0.572 nan 8.240 nan 0.000 0.442 123 V N 4.001 123.937 119.914 0.036 0.000 2.557 123 V HA 0.454 4.574 4.120 0.000 0.000 0.301 123 V C 1.241 177.347 176.094 0.021 0.000 1.026 123 V CA 1.109 63.429 62.300 0.033 0.000 1.137 123 V CB -0.539 31.297 31.823 0.021 0.000 0.917 123 V HN 1.295 nan 8.190 nan 0.000 0.484 127 K N 2.902 123.307 120.400 0.008 0.000 2.227 127 K HA 0.692 5.012 4.320 0.000 0.000 0.280 127 K C 0.443 176.986 176.600 -0.094 0.000 1.041 127 K CA -0.193 56.068 56.287 -0.043 0.000 0.905 127 K CB 1.296 33.780 32.500 -0.027 0.000 1.068 127 K HN 0.941 nan 8.250 nan 0.000 0.470 128 I N 0.545 120.984 120.570 -0.218 0.000 4.154 128 I HA 0.128 4.298 4.170 0.000 0.000 0.334 128 I C 0.113 176.019 176.117 -0.353 0.000 1.371 128 I CA -0.558 60.462 61.300 -0.466 0.000 1.110 128 I CB 0.941 38.286 38.000 -1.091 0.000 1.085 128 I HN 0.278 nan 8.210 nan 0.000 0.398 129 S N 1.370 116.970 115.700 -0.167 0.000 3.983 129 S HA 0.162 4.632 4.470 0.000 0.000 0.194 129 S C 1.028 175.628 174.600 0.000 0.000 1.464 129 S CA 0.051 58.211 58.200 -0.067 0.000 1.021 129 S CB -1.075 62.097 63.200 -0.048 0.000 1.424 129 S HN 0.546 nan 8.310 nan 0.000 0.473 130 T N -2.100 112.480 114.554 0.043 0.000 3.145 130 T HA 0.413 4.763 4.350 0.000 0.000 0.255 130 T C 0.891 175.646 174.700 0.091 0.000 1.039 130 T CA -0.121 62.025 62.100 0.077 0.000 0.928 130 T CB 0.144 69.077 68.868 0.109 0.000 1.029 130 T HN 0.518 nan 8.240 nan 0.000 0.554 131 G N 1.899 110.753 108.800 0.091 0.000 2.537 131 G HA2 0.514 4.474 3.960 0.000 0.000 0.297 131 G HA3 0.514 4.474 3.960 0.000 0.000 0.297 131 G C -1.774 173.159 174.900 0.055 0.000 1.310 131 G CA -1.691 43.457 45.100 0.081 0.000 1.027 131 G HN -0.046 nan 8.290 nan 0.000 0.505 132 P HA -0.048 nan 4.420 nan 0.000 0.213 132 P C 2.035 179.354 177.300 0.032 0.000 1.170 132 P CA 1.049 64.171 63.100 0.036 0.000 0.893 132 P CB 0.108 31.826 31.700 0.030 0.000 0.784 133 L N -0.599 120.643 121.223 0.031 0.000 2.131 133 L HA -0.078 4.262 4.340 0.000 0.000 0.206 133 L C 2.579 179.465 176.870 0.025 0.000 1.087 133 L CA 1.730 56.585 54.840 0.026 0.000 0.767 133 L CB -1.214 40.859 42.059 0.023 0.000 0.917 133 L HN 0.052 nan 8.230 nan 0.000 0.441 134 S N -0.562 115.157 115.700 0.032 0.000 2.423 134 S HA -0.157 4.313 4.470 0.000 0.000 0.231 134 S C 2.123 176.735 174.600 0.020 0.000 1.014 134 S CA 0.989 59.205 58.200 0.026 0.000 0.965 134 S CB -0.630 62.591 63.200 0.035 0.000 0.785 134 S HN 0.518 nan 8.310 nan 0.000 0.495 135 S N 2.108 117.825 115.700 0.028 0.000 2.442 135 S HA -0.003 4.467 4.470 0.000 0.000 0.236 135 S C 1.763 176.374 174.600 0.018 0.000 1.007 135 S CA 0.424 58.639 58.200 0.025 0.000 0.965 135 S CB -0.499 62.722 63.200 0.036 0.000 0.773 135 S HN 0.573 nan 8.310 nan 0.000 0.504 136 R N 0.959 121.469 120.500 0.017 0.000 2.317 136 R HA 0.309 4.650 4.340 0.000 0.000 0.208 136 R C 0.103 176.408 176.300 0.009 0.000 0.914 136 R CA 0.090 56.198 56.100 0.013 0.000 1.060 136 R CB 0.165 30.474 30.300 0.014 0.000 1.015 136 R HN 0.335 nan 8.270 nan 0.000 0.498 137 S N 0.597 116.301 115.700 0.007 0.000 2.713 137 S HA 0.094 4.564 4.470 0.000 0.000 0.283 137 S C -0.090 174.509 174.600 -0.001 0.000 1.161 137 S CA -0.790 57.413 58.200 0.004 0.000 0.999 137 S CB 1.894 65.097 63.200 0.004 0.000 1.039 137 S HN 0.150 nan 8.310 nan 0.000 0.548 138 E N 0.902 121.100 120.200 -0.003 0.000 2.502 138 E HA -0.078 4.272 4.350 0.000 0.000 0.261 138 E C -0.809 175.784 176.600 -0.013 0.000 0.974 138 E CA -0.181 56.215 56.400 -0.007 0.000 0.936 138 E CB 0.300 29.996 29.700 -0.007 0.000 0.926 138 E HN 0.348 nan 8.360 nan 0.000 0.459 139 D N 2.134 122.524 120.400 -0.016 0.000 2.443 139 D HA 0.129 4.769 4.640 0.000 0.000 0.239 139 D C -0.713 175.567 176.300 -0.034 0.000 1.136 139 D CA 0.332 54.318 54.000 -0.024 0.000 0.879 139 D CB 1.067 41.854 40.800 -0.023 0.000 1.195 139 D HN 0.469 nan 8.370 nan 0.000 0.443 140 A N 3.101 125.889 122.820 -0.053 0.000 2.260 140 A HA 0.496 4.816 4.320 0.000 0.000 0.312 140 A C -0.049 177.486 177.584 -0.082 0.000 1.321 140 A CA -0.535 51.460 52.037 -0.070 0.000 0.928 140 A CB -0.069 18.871 19.000 -0.099 0.000 1.158 140 A HN 0.518 nan 8.150 nan 0.000 0.542 141 I N 3.712 124.248 120.570 -0.057 0.000 2.389 141 I HA 0.527 4.697 4.170 0.000 0.000 0.288 141 I C -0.176 175.916 176.117 -0.042 0.000 0.999 141 I CA -0.675 60.598 61.300 -0.045 0.000 1.129 141 I CB 1.960 39.946 38.000 -0.024 0.000 1.288 141 I HN 0.546 nan 8.210 nan 0.000 0.444 142 V N 3.798 123.686 119.914 -0.043 0.000 3.160 142 V HA 0.725 4.845 4.120 0.000 0.000 0.310 142 V C -2.910 173.174 176.094 -0.016 0.000 1.181 142 V CA -2.607 59.672 62.300 -0.035 0.000 1.047 142 V CB 1.799 33.588 31.823 -0.057 0.000 1.068 142 V HN 0.387 nan 8.190 nan 0.000 0.441 143 P HA 0.211 nan 4.420 nan 0.000 0.271 143 P C 0.784 178.084 177.300 0.001 0.000 1.216 143 P CA 0.182 63.279 63.100 -0.005 0.000 0.771 143 P CB 1.347 33.042 31.700 -0.008 0.000 0.864 144 V N 3.386 123.303 119.914 0.005 0.000 2.392 144 V HA -0.289 3.831 4.120 0.000 0.000 0.249 144 V C 1.646 177.740 176.094 -0.000 0.000 1.059 144 V CA 2.184 64.491 62.300 0.012 0.000 1.051 144 V CB -0.844 30.979 31.823 -0.000 0.000 0.658 144 V HN 0.507 nan 8.190 nan 0.000 0.455 145 E N 0.053 120.245 120.200 -0.014 0.000 2.085 145 E HA -0.186 4.164 4.350 0.000 0.000 0.194 145 E C 2.221 178.801 176.600 -0.033 0.000 0.994 145 E CA 2.180 58.563 56.400 -0.028 0.000 0.801 145 E CB -0.607 29.077 29.700 -0.027 0.000 0.743 145 E HN 0.654 nan 8.360 nan 0.000 0.453 146 T N 0.135 114.679 114.554 -0.016 0.000 2.942 146 T HA 0.024 4.374 4.350 0.000 0.000 0.265 146 T C 1.939 176.650 174.700 0.018 0.000 1.062 146 T CA 0.863 62.958 62.100 -0.008 0.000 1.139 146 T CB -0.227 68.640 68.868 -0.002 0.000 0.883 146 T HN 0.272 nan 8.240 nan 0.000 0.468 147 A N 1.475 124.317 122.820 0.037 0.000 1.908 147 A HA -0.039 4.281 4.320 0.000 0.000 0.218 147 A C 2.243 179.884 177.584 0.095 0.000 1.181 147 A CA 1.232 53.341 52.037 0.121 0.000 0.627 147 A CB -0.809 18.253 19.000 0.103 0.000 0.818 147 A HN 0.510 nan 8.150 nan 0.000 0.445 148 I N -0.203 120.351 120.570 -0.027 0.000 2.226 148 I HA -0.152 4.018 4.170 0.000 0.000 0.245 148 I C 1.939 177.841 176.117 -0.359 0.000 1.100 148 I CA 0.416 61.571 61.300 -0.241 0.000 1.374 148 I CB -0.495 37.363 38.000 -0.236 0.000 1.057 148 I HN 0.379 nan 8.210 nan 0.000 0.413 152 K N 0.921 121.154 120.400 -0.278 0.000 2.032 152 K HA -0.081 4.239 4.320 0.000 0.000 0.209 152 K C 0.243 176.775 176.600 -0.113 0.000 1.048 152 K CA 1.343 57.515 56.287 -0.191 0.000 0.927 152 K CB -0.194 32.153 32.500 -0.256 0.000 0.712 152 K HN 0.250 nan 8.250 nan 0.000 0.441 156 G N 0.387 109.186 108.800 -0.003 0.000 2.569 156 G HA2 0.438 4.398 3.960 0.000 0.000 0.249 156 G HA3 0.438 4.398 3.960 0.000 0.000 0.249 156 G C 0.775 175.721 174.900 0.077 0.000 1.216 156 G CA 0.653 45.785 45.100 0.054 0.000 0.845 156 G HN 0.227 nan 8.290 nan 0.000 0.568 157 S N -0.731 114.894 115.700 -0.125 0.000 2.497 157 S HA 0.238 4.708 4.470 0.000 0.000 0.221 157 S C 0.937 174.896 174.600 -1.068 0.000 1.037 157 S CA 0.517 58.418 58.200 -0.499 0.000 0.920 157 S CB 0.217 63.221 63.200 -0.327 0.000 0.800 157 S HN 1.134 nan 8.310 nan 0.000 0.505 158 S N 0.080 115.352 115.700 -0.714 0.000 2.547 158 S HA 0.568 5.038 4.470 0.000 0.000 0.270 158 S C -1.119 173.477 174.600 -0.007 0.000 1.150 158 S CA -0.836 57.034 58.200 -0.550 0.000 0.850 158 S CB 1.312 64.515 63.200 0.005 0.000 1.118 158 S HN -0.075 nan 8.310 nan 0.000 0.461 159 V N 2.428 122.438 119.914 0.161 0.000 2.455 159 V HA 0.397 4.517 4.120 0.000 0.000 0.273 159 V C 0.390 176.646 176.094 0.270 0.000 1.045 159 V CA -0.209 62.273 62.300 0.303 0.000 0.976 159 V CB 0.970 32.994 31.823 0.335 0.000 0.993 159 V HN 0.894 nan 8.190 nan 0.000 0.475 160 K N 5.223 125.777 120.400 0.256 0.000 2.281 160 K HA 0.279 4.599 4.320 0.000 0.000 0.272 160 K C -1.319 175.462 176.600 0.301 0.000 1.048 160 K CA -0.617 55.798 56.287 0.214 0.000 0.898 160 K CB 0.557 33.118 32.500 0.103 0.000 1.128 160 K HN 0.607 nan 8.250 nan 0.000 0.460 161 Y N 6.070 126.477 120.300 0.177 0.000 2.404 161 Y HA 0.369 4.919 4.550 0.000 0.000 0.344 161 Y C -1.626 174.402 175.900 0.212 0.000 0.970 161 Y CA -0.950 57.271 58.100 0.202 0.000 1.180 161 Y CB 0.355 38.969 38.460 0.257 0.000 1.138 161 Y HN 0.587 nan 8.280 nan 0.000 0.510 162 F N 8.891 128.666 119.950 -0.292 0.000 2.665 162 F HA 0.660 5.186 4.527 -0.000 0.000 0.308 162 F C -2.868 172.773 175.800 -0.265 0.000 1.112 162 F CA -2.099 55.749 58.000 -0.254 0.000 0.972 162 F CB 1.944 40.867 39.000 -0.128 0.000 1.295 162 F HN 0.286 nan 8.300 nan 0.000 0.440 166 G N 0.503 109.237 108.800 -0.109 0.000 2.574 166 G HA2 -0.320 3.640 3.960 0.000 0.000 0.301 166 G HA3 -0.320 3.640 3.960 0.000 0.000 0.301 166 G C 1.036 175.876 174.900 -0.101 0.000 1.166 166 G CA 0.609 45.654 45.100 -0.091 0.000 0.971 166 G HN 0.956 nan 8.290 nan 0.000 0.542 167 L N 1.506 122.694 121.223 -0.058 0.000 2.607 167 L HA 0.281 4.621 4.340 0.000 0.000 0.228 167 L C 2.306 179.168 176.870 -0.014 0.000 1.123 167 L CA 0.512 55.332 54.840 -0.034 0.000 0.890 167 L CB 0.070 42.122 42.059 -0.013 0.000 1.103 167 L HN 0.611 nan 8.230 nan 0.000 0.468 168 E N -0.067 120.118 120.200 -0.026 0.000 2.265 168 E HA -0.156 4.194 4.350 0.000 0.000 0.196 168 E C 1.271 177.874 176.600 0.005 0.000 0.996 168 E CA 1.580 57.971 56.400 -0.016 0.000 0.832 168 E CB 0.125 29.804 29.700 -0.035 0.000 0.756 168 E HN 0.394 nan 8.360 nan 0.000 0.491 169 T N -2.330 112.236 114.554 0.021 0.000 3.266 169 T HA 0.244 4.594 4.350 0.000 0.000 0.278 169 T C 1.090 175.884 174.700 0.157 0.000 1.010 169 T CA -0.609 61.543 62.100 0.086 0.000 0.909 169 T CB 0.453 69.383 68.868 0.102 0.000 1.122 169 T HN -0.014 nan 8.240 nan 0.000 0.536 170 R N 1.632 122.201 120.500 0.114 0.000 2.159 170 R HA -0.264 4.076 4.340 0.000 0.000 0.249 170 R C 1.553 177.959 176.300 0.178 0.000 1.136 170 R CA 2.565 58.758 56.100 0.155 0.000 0.951 170 R CB -0.163 30.192 30.300 0.091 0.000 0.876 170 R HN 0.474 nan 8.270 nan 0.000 0.440 171 E N 0.044 120.313 120.200 0.116 0.000 2.072 171 E HA -0.113 4.237 4.350 0.000 0.000 0.190 171 E C 1.960 178.609 176.600 0.082 0.000 0.982 171 E CA 1.380 57.827 56.400 0.079 0.000 0.803 171 E CB -0.028 29.703 29.700 0.052 0.000 0.755 171 E HN 0.492 nan 8.360 nan 0.000 0.453 172 E N -0.123 120.152 120.200 0.125 0.000 2.077 172 E HA -0.181 4.169 4.350 0.000 0.000 0.193 172 E C 1.780 178.438 176.600 0.097 0.000 0.989 172 E CA 0.846 57.327 56.400 0.135 0.000 0.800 172 E CB -0.183 29.653 29.700 0.227 0.000 0.746 172 E HN 0.212 nan 8.360 nan 0.000 0.452 173 F N 1.633 121.586 119.950 0.006 0.000 2.113 173 F HA -0.110 4.418 4.527 0.001 0.000 0.297 173 F C 2.241 177.968 175.800 -0.122 0.000 1.103 173 F CA 1.325 59.255 58.000 -0.117 0.000 1.248 173 F CB -0.507 38.520 39.000 0.045 0.000 0.999 173 F HN -0.074 nan 8.300 nan 0.000 0.475 174 A N -0.563 122.202 122.820 -0.091 0.000 1.948 174 A HA -0.302 4.018 4.320 0.000 0.000 0.220 174 A C 2.461 179.916 177.584 -0.216 0.000 1.177 174 A CA 1.849 53.765 52.037 -0.202 0.000 0.636 174 A CB -1.861 17.110 19.000 -0.049 0.000 0.815 174 A HN 0.670 nan 8.150 nan 0.000 0.449 175 C N -1.143 118.070 119.300 -0.145 0.000 2.450 175 C HA 0.045 4.505 4.460 0.000 0.000 0.279 175 C C 2.649 177.534 174.990 -0.174 0.000 1.335 175 C CA 1.080 60.025 59.018 -0.122 0.000 1.749 175 C CB -1.373 26.328 27.740 -0.065 0.000 1.963 175 C HN 0.404 nan 8.230 nan 0.000 0.501 176 V N 1.681 121.431 119.914 -0.273 0.000 2.358 176 V HA -0.100 4.020 4.120 0.000 0.000 0.246 176 V C 2.936 178.860 176.094 -0.283 0.000 1.047 176 V CA 2.097 64.214 62.300 -0.305 0.000 1.035 176 V CB -1.315 30.190 31.823 -0.529 0.000 0.658 176 V HN 0.661 nan 8.190 nan 0.000 0.452 177 A N 0.000 122.557 122.820 -0.438 0.000 1.877 177 A HA -0.274 4.047 4.320 0.000 0.000 0.216 177 A C 2.341 179.811 177.584 -0.190 0.000 1.186 177 A CA 2.232 54.049 52.037 -0.366 0.000 0.620 177 A CB -0.519 18.158 19.000 -0.538 0.000 0.822 177 A HN 0.518 nan 8.150 nan 0.000 0.443 178 K N -0.319 119.978 120.400 -0.173 0.000 2.063 178 K HA -0.146 4.174 4.320 0.000 0.000 0.208 178 K C 2.123 178.685 176.600 -0.063 0.000 1.048 178 K CA 1.406 57.634 56.287 -0.098 0.000 0.928 178 K CB -0.342 32.106 32.500 -0.086 0.000 0.713 178 K HN 0.376 nan 8.250 nan 0.000 0.442 179 A N 0.630 123.409 122.820 -0.068 0.000 1.898 179 A HA -0.158 4.162 4.320 0.000 0.000 0.216 179 A C 2.429 180.014 177.584 0.001 0.000 1.181 179 A CA 1.584 53.600 52.037 -0.035 0.000 0.620 179 A CB -0.971 18.005 19.000 -0.040 0.000 0.819 179 A HN 0.568 nan 8.150 nan 0.000 0.442 180 C N -1.057 118.253 119.300 0.018 0.000 2.429 180 C HA 0.020 4.480 4.460 0.000 0.000 0.277 180 C C 3.336 178.387 174.990 0.101 0.000 1.262 180 C CA 0.900 59.984 59.018 0.111 0.000 1.733 180 C CB -1.302 26.508 27.740 0.118 0.000 2.010 180 C HN 0.702 nan 8.230 nan 0.000 0.483 181 A N 0.593 123.437 122.820 0.039 0.000 1.877 181 A HA -0.191 4.129 4.320 0.000 0.000 0.216 181 A C 1.761 179.365 177.584 0.033 0.000 1.186 181 A CA 2.166 54.223 52.037 0.034 0.000 0.620 181 A CB -0.597 18.399 19.000 -0.006 0.000 0.822 181 A HN 0.535 nan 8.150 nan 0.000 0.443 182 D N -0.490 119.918 120.400 0.014 0.000 2.178 182 D HA -0.050 4.590 4.640 0.000 0.000 0.202 182 D C 1.512 177.819 176.300 0.012 0.000 0.974 182 D CA 1.093 55.097 54.000 0.006 0.000 0.841 182 D CB -0.111 40.684 40.800 -0.009 0.000 0.953 182 D HN 0.437 nan 8.370 nan 0.000 0.478 183 K N 0.401 120.814 120.400 0.021 0.000 2.372 183 K HA 0.004 4.324 4.320 0.000 0.000 0.200 183 K C -0.401 176.234 176.600 0.059 0.000 1.022 183 K CA -0.030 56.263 56.287 0.010 0.000 1.125 183 K CB 0.659 33.137 32.500 -0.038 0.000 0.855 183 K HN -0.113 nan 8.250 nan 0.000 0.524 184 D N 0.411 120.870 120.400 0.098 0.000 2.705 184 D HA -0.240 4.401 4.640 0.000 0.000 0.240 184 D C -1.184 175.253 176.300 0.228 0.000 1.137 184 D CA 0.514 54.599 54.000 0.142 0.000 0.677 184 D CB -1.170 39.687 40.800 0.095 0.000 1.049 184 D HN 0.084 nan 8.370 nan 0.000 0.427 185 F N 0.443 120.421 119.950 0.047 0.000 2.579 185 F HA 0.696 5.223 4.527 0.000 0.000 0.324 185 F C -0.394 175.533 175.800 0.212 0.000 1.058 185 F CA -0.925 57.063 58.000 -0.019 0.000 0.944 185 F CB 0.878 39.862 39.000 -0.027 0.000 1.245 185 F HN -0.079 nan 8.300 nan 0.000 0.477 186 W N 3.853 124.919 121.300 -0.391 0.000 2.298 186 W HA 0.638 5.298 4.660 0.000 0.000 0.358 186 W C -1.050 175.393 176.519 -0.127 0.000 1.241 186 W CA -1.008 56.209 57.345 -0.214 0.000 1.385 186 W CB 0.445 29.789 29.460 -0.193 0.000 1.225 186 W HN 0.305 nan 8.180 nan 0.000 0.654 187 L N 0.986 122.366 121.223 0.261 0.000 2.455 187 L HA 0.382 4.722 4.340 0.000 0.000 0.264 187 L C -0.859 176.180 176.870 0.282 0.000 0.968 187 L CA -0.604 54.377 54.840 0.234 0.000 0.827 187 L CB 1.842 44.006 42.059 0.175 0.000 1.317 187 L HN 0.445 nan 8.230 nan 0.000 0.407 188 E N 5.847 126.230 120.200 0.305 0.000 2.437 188 E HA 0.354 4.704 4.350 0.000 0.000 0.238 188 E C -2.536 174.228 176.600 0.273 0.000 0.969 188 E CA -1.789 54.805 56.400 0.324 0.000 0.759 188 E CB 1.234 31.155 29.700 0.369 0.000 1.283 188 E HN 0.361 nan 8.360 nan 0.000 0.416 189 P HA 0.101 nan 4.420 nan 0.000 0.276 189 P C -0.779 176.565 177.300 0.074 0.000 1.235 189 P CA -0.087 63.131 63.100 0.197 0.000 0.772 189 P CB 0.957 32.713 31.700 0.093 0.000 0.871 190 T N 1.400 115.975 114.554 0.036 0.000 3.032 190 T HA 0.693 5.043 4.350 0.000 0.000 0.312 190 T C -0.458 174.312 174.700 0.117 0.000 1.078 190 T CA -0.477 61.622 62.100 -0.001 0.000 1.028 190 T CB 1.689 70.472 68.868 -0.142 0.000 1.091 190 T HN 0.656 nan 8.240 nan 0.000 0.457 191 G N 0.692 109.527 108.800 0.058 0.000 3.353 191 G HA2 0.429 4.389 3.960 0.000 0.000 0.682 191 G HA3 0.429 4.389 3.960 0.000 0.000 0.682 191 G C 0.638 175.507 174.900 -0.051 0.000 1.192 191 G CA 0.046 45.167 45.100 0.034 0.000 1.111 191 G HN 1.803 nan 8.290 nan 0.000 0.493 192 G N 0.355 109.143 108.800 -0.019 0.000 2.143 192 G HA2 -0.177 3.784 3.960 0.000 0.000 0.248 192 G HA3 -0.177 3.784 3.960 0.000 0.000 0.248 192 G C 0.529 175.417 174.900 -0.019 0.000 0.991 192 G CA 0.459 45.544 45.100 -0.026 0.000 0.689 192 G HN 1.541 nan 8.290 nan 0.000 0.522 193 I N 1.784 122.348 120.570 -0.011 0.000 2.395 193 I HA 0.461 4.631 4.170 0.000 0.000 0.289 193 I C 0.289 176.427 176.117 0.037 0.000 1.023 193 I CA -0.318 60.994 61.300 0.021 0.000 1.350 193 I CB 0.960 38.991 38.000 0.052 0.000 1.409 193 I HN 0.373 nan 8.210 nan 0.000 0.507 194 D N 5.198 125.628 120.400 0.051 0.000 2.636 194 D HA 0.282 4.922 4.640 0.000 0.000 0.275 194 D C 0.497 176.829 176.300 0.052 0.000 1.130 194 D CA -0.791 53.231 54.000 0.037 0.000 1.031 194 D CB 0.904 41.718 40.800 0.024 0.000 1.451 194 D HN 0.293 nan 8.370 nan 0.000 0.505 195 L N -0.659 120.575 121.223 0.018 0.000 2.353 195 L HA -0.075 4.265 4.340 0.000 0.000 0.220 195 L C 1.347 178.251 176.870 0.058 0.000 1.133 195 L CA 1.288 56.139 54.840 0.018 0.000 0.798 195 L CB -0.425 41.626 42.059 -0.014 0.000 0.922 195 L HN 0.413 nan 8.230 nan 0.000 0.445 196 E N 0.064 120.294 120.200 0.050 0.000 2.276 196 E HA -0.083 4.267 4.350 0.000 0.000 0.193 196 E C 1.430 178.063 176.600 0.054 0.000 0.983 196 E CA 0.580 57.007 56.400 0.045 0.000 0.861 196 E CB 0.007 29.723 29.700 0.026 0.000 0.817 196 E HN 0.549 nan 8.360 nan 0.000 0.485 197 N N -0.953 117.785 118.700 0.064 0.000 2.205 197 N HA -0.073 4.668 4.740 0.000 0.000 0.201 197 N C 1.166 176.720 175.510 0.073 0.000 1.128 197 N CA -0.091 52.989 53.050 0.050 0.000 0.867 197 N CB -0.437 38.062 38.487 0.020 0.000 0.996 197 N HN 0.086 nan 8.380 nan 0.000 0.503 198 Y N 1.699 121.994 120.300 -0.009 0.000 2.097 198 Y HA -0.129 4.421 4.550 0.000 0.000 0.282 198 Y C 1.815 177.721 175.900 0.009 0.000 1.152 198 Y CA 2.003 60.100 58.100 -0.005 0.000 1.136 198 Y CB -0.145 38.311 38.460 -0.007 0.000 0.975 198 Y HN 0.123 nan 8.280 nan 0.000 0.498 199 E N -0.142 120.071 120.200 0.023 0.000 2.058 199 E HA -0.257 4.093 4.350 0.000 0.000 0.194 199 E C 2.225 178.770 176.600 -0.092 0.000 0.997 199 E CA 1.524 57.880 56.400 -0.072 0.000 0.801 199 E CB -0.224 29.496 29.700 0.035 0.000 0.746 199 E HN 0.601 nan 8.360 nan 0.000 0.450 200 E N 0.368 120.546 120.200 -0.037 0.000 2.106 200 E HA -0.103 4.247 4.350 0.000 0.000 0.192 200 E C 0.776 177.369 176.600 -0.012 0.000 0.984 200 E CA 0.207 56.598 56.400 -0.015 0.000 0.806 200 E CB 0.147 29.849 29.700 0.004 0.000 0.750 200 E HN 0.127 nan 8.360 nan 0.000 0.458 204 I N 0.569 121.172 120.570 0.055 0.000 2.202 204 I HA -0.117 4.053 4.170 0.000 0.000 0.242 204 I C 2.043 178.140 176.117 -0.034 0.000 1.091 204 I CA 1.473 62.803 61.300 0.050 0.000 1.368 204 I CB -0.175 37.930 38.000 0.174 0.000 1.058 204 I HN 0.296 nan 8.210 nan 0.000 0.410 205 A N 0.687 123.502 122.820 -0.008 0.000 1.929 205 A HA -0.056 4.265 4.320 0.000 0.000 0.216 205 A C 2.271 179.827 177.584 -0.046 0.000 1.176 205 A CA 1.004 52.992 52.037 -0.081 0.000 0.628 205 A CB -0.662 18.353 19.000 0.025 0.000 0.816 205 A HN 0.336 nan 8.150 nan 0.000 0.444 206 L N -0.345 120.866 121.223 -0.020 0.000 2.017 206 L HA -0.184 4.156 4.340 0.000 0.000 0.208 206 L C 1.894 178.748 176.870 -0.026 0.000 1.073 206 L CA 1.433 56.260 54.840 -0.021 0.000 0.745 206 L CB -0.628 41.421 42.059 -0.015 0.000 0.894 206 L HN 0.278 nan 8.230 nan 0.000 0.432 207 D N 0.199 120.583 120.400 -0.027 0.000 2.219 207 D HA -0.116 4.524 4.640 0.000 0.000 0.205 207 D C 2.111 178.389 176.300 -0.037 0.000 0.970 207 D CA 1.322 55.306 54.000 -0.027 0.000 0.851 207 D CB 0.066 40.853 40.800 -0.022 0.000 0.943 207 D HN 0.321 nan 8.370 nan 0.000 0.488 208 A N -0.079 122.708 122.820 -0.055 0.000 2.167 208 A HA 0.317 4.637 4.320 0.000 0.000 0.214 208 A C 1.819 179.375 177.584 -0.046 0.000 1.151 208 A CA 1.226 53.223 52.037 -0.066 0.000 0.735 208 A CB -0.239 18.694 19.000 -0.113 0.000 0.802 208 A HN 0.254 nan 8.150 nan 0.000 0.467 209 G N -1.190 107.587 108.800 -0.037 0.000 2.137 209 G HA2 -0.187 3.773 3.960 0.000 0.000 0.237 209 G HA3 -0.187 3.773 3.960 0.000 0.000 0.237 209 G C 0.145 175.035 174.900 -0.017 0.000 1.002 209 G CA 0.055 45.140 45.100 -0.025 0.000 0.702 209 G HN 0.820 nan 8.290 nan 0.000 0.515 210 V N 1.583 121.484 119.914 -0.021 0.000 2.557 210 V HA 0.231 4.351 4.120 0.000 0.000 0.301 210 V C 1.997 178.080 176.094 -0.018 0.000 1.026 210 V CA 1.093 63.395 62.300 0.003 0.000 1.137 210 V CB 1.084 32.908 31.823 0.002 0.000 0.917 210 V HN 0.877 nan 8.190 nan 0.000 0.484 211 S N 3.880 119.577 115.700 -0.004 0.000 2.371 211 S HA 0.038 4.508 4.470 0.000 0.000 0.224 211 S C 0.637 175.055 174.600 -0.303 0.000 1.029 211 S CA 0.548 58.690 58.200 -0.097 0.000 0.978 211 S CB 0.103 63.293 63.200 -0.017 0.000 0.833 211 S HN 0.682 nan 8.310 nan 0.000 0.466 212 K N 0.845 120.983 120.400 -0.437 0.000 2.482 212 K HA 0.571 4.892 4.320 0.000 0.000 0.251 212 K C -1.526 174.940 176.600 -0.224 0.000 0.936 212 K CA -0.286 55.576 56.287 -0.708 0.000 0.791 212 K CB 2.218 33.584 32.500 -1.890 0.000 1.213 212 K HN 0.248 nan 8.250 nan 0.000 0.428 213 I N 3.802 124.382 120.570 0.016 0.000 2.436 213 I HA 0.441 4.611 4.170 0.000 0.000 0.289 213 I C -0.187 176.074 176.117 0.240 0.000 1.010 213 I CA -0.803 60.586 61.300 0.148 0.000 1.098 213 I CB 1.593 39.665 38.000 0.119 0.000 1.266 213 I HN 0.395 nan 8.210 nan 0.000 0.434 214 I N 7.970 128.693 120.570 0.254 0.000 2.460 214 I HA 0.293 4.463 4.170 0.000 0.000 0.277 214 I C -2.359 173.902 176.117 0.239 0.000 1.057 214 I CA -1.843 59.570 61.300 0.187 0.000 1.179 214 I CB 1.151 39.242 38.000 0.151 0.000 1.329 214 I HN 0.222 nan 8.210 nan 0.000 0.478 215 P HA 0.117 nan 4.420 nan 0.000 0.276 215 P C -0.953 176.450 177.300 0.171 0.000 1.230 215 P CA -0.025 63.219 63.100 0.240 0.000 0.776 215 P CB 0.586 32.466 31.700 0.301 0.000 0.888 216 H N 2.627 121.666 119.070 -0.052 0.000 2.597 216 H HA 0.434 4.990 4.556 -0.000 0.000 0.303 216 H C -0.147 174.982 175.328 -0.332 0.000 1.057 216 H CA -0.209 55.698 56.048 -0.235 0.000 1.261 216 H CB 0.054 29.555 29.762 -0.435 0.000 1.397 216 H HN 0.229 nan 8.280 nan 0.000 0.461 217 I N 4.776 125.289 120.570 -0.095 0.000 2.390 217 I HA 0.149 4.319 4.170 0.000 0.000 0.283 217 I C -0.481 175.731 176.117 0.157 0.000 1.016 217 I CA -0.381 60.901 61.300 -0.029 0.000 1.151 217 I CB 0.194 38.184 38.000 -0.017 0.000 1.293 217 I HN 0.518 nan 8.210 nan 0.000 0.458 218 Y N 2.314 122.648 120.300 0.057 0.000 2.793 218 Y HA 0.193 4.743 4.550 -0.000 0.000 0.166 218 Y C 2.260 178.176 175.900 0.027 0.000 0.919 218 Y CA -0.416 57.708 58.100 0.041 0.000 1.564 218 Y CB -0.999 37.497 38.460 0.060 0.000 1.125 218 Y HN 0.392 nan 8.280 nan 0.000 0.432 219 S N 0.661 116.502 115.700 0.235 0.000 2.402 219 S HA -0.187 4.283 4.470 0.000 0.000 0.233 219 S C 2.059 176.705 174.600 0.077 0.000 1.030 219 S CA 1.731 60.005 58.200 0.123 0.000 1.003 219 S CB -0.704 62.559 63.200 0.105 0.000 0.813 219 S HN 0.594 nan 8.310 nan 0.000 0.477 220 S N 1.669 117.410 115.700 0.069 0.000 2.469 220 S HA -0.037 4.433 4.470 0.000 0.000 0.238 220 S C 1.342 175.958 174.600 0.026 0.000 0.998 220 S CA 0.939 59.163 58.200 0.039 0.000 0.957 220 S CB -0.758 62.460 63.200 0.031 0.000 0.764 220 S HN 0.771 nan 8.310 nan 0.000 0.514 221 I N -2.280 118.310 120.570 0.034 0.000 3.936 221 I HA 0.553 4.723 4.170 0.000 0.000 0.330 221 I C -0.404 175.726 176.117 0.020 0.000 1.509 221 I CA -0.658 60.651 61.300 0.016 0.000 1.126 221 I CB 0.111 38.111 38.000 -0.001 0.000 1.115 221 I HN 0.050 nan 8.210 nan 0.000 0.424 222 I N 2.054 122.642 120.570 0.029 0.000 2.377 222 I HA 0.248 4.418 4.170 0.000 0.000 0.293 222 I C -0.286 175.840 176.117 0.015 0.000 0.987 222 I CA -0.448 60.865 61.300 0.022 0.000 1.185 222 I CB 1.458 39.475 38.000 0.028 0.000 1.341 222 I HN 0.105 nan 8.210 nan 0.000 0.455 223 D N 6.303 126.709 120.400 0.009 0.000 2.338 223 D HA 0.046 4.686 4.640 0.000 0.000 0.255 223 D C 0.765 177.068 176.300 0.006 0.000 1.237 223 D CA 0.122 54.125 54.000 0.006 0.000 0.883 223 D CB 1.054 41.856 40.800 0.004 0.000 1.087 223 D HN 0.426 nan 8.370 nan 0.000 0.485 224 K N 2.490 122.894 120.400 0.006 0.000 2.283 224 K HA -0.077 4.243 4.320 0.000 0.000 0.202 224 K C 1.794 178.395 176.600 0.002 0.000 1.048 224 K CA 0.952 57.242 56.287 0.005 0.000 0.948 224 K CB 0.196 32.700 32.500 0.007 0.000 0.742 224 K HN 0.453 nan 8.250 nan 0.000 0.458 225 A N 0.772 123.593 122.820 0.002 0.000 1.873 225 A HA -0.147 4.173 4.320 0.000 0.000 0.215 225 A C 2.203 179.786 177.584 -0.001 0.000 1.186 225 A CA 2.111 54.148 52.037 0.000 0.000 0.616 225 A CB -0.707 18.293 19.000 -0.000 0.000 0.823 225 A HN 0.427 nan 8.150 nan 0.000 0.442 226 T N -5.388 109.166 114.554 -0.000 0.000 3.015 226 T HA 0.413 4.763 4.350 0.000 0.000 0.250 226 T C 1.481 176.181 174.700 -0.000 0.000 1.057 226 T CA 1.125 63.225 62.100 -0.000 0.000 1.066 226 T CB 0.235 69.103 68.868 0.001 0.000 0.959 226 T HN 1.711 nan 8.240 nan 0.000 0.488 227 G N 1.775 110.575 108.800 -0.000 0.000 2.162 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 227 G C -0.158 174.743 174.900 0.002 0.000 0.976 227 G CA -0.070 45.029 45.100 -0.002 0.000 0.655 227 G HN 0.608 nan 8.290 nan 0.000 0.533 228 N N 0.675 119.379 118.700 0.006 0.000 2.498 228 N HA 0.501 5.241 4.740 0.000 0.000 0.287 228 N C 0.208 175.725 175.510 0.011 0.000 1.097 228 N CA 0.034 53.091 53.050 0.011 0.000 0.973 228 N CB 1.097 39.591 38.487 0.012 0.000 1.153 228 N HN 0.104 nan 8.380 nan 0.000 0.472 229 T N 2.141 116.703 114.554 0.014 0.000 2.870 229 T HA 0.166 4.516 4.350 0.000 0.000 0.300 229 T C 0.644 175.348 174.700 0.007 0.000 0.989 229 T CA -0.195 61.913 62.100 0.013 0.000 1.139 229 T CB 0.306 69.184 68.868 0.017 0.000 0.920 229 T HN 0.123 nan 8.240 nan 0.000 0.537 230 R N 4.569 125.069 120.500 0.001 0.000 2.296 230 R HA 0.123 4.463 4.340 0.000 0.000 0.323 230 R C -1.735 174.558 176.300 -0.012 0.000 1.067 230 R CA -1.610 54.487 56.100 -0.005 0.000 0.946 230 R CB 0.412 30.707 30.300 -0.009 0.000 0.991 230 R HN 0.432 nan 8.270 nan 0.000 0.448 231 P HA -0.234 nan 4.420 nan 0.000 0.218 231 P C 1.052 178.335 177.300 -0.027 0.000 1.148 231 P CA 1.077 64.167 63.100 -0.016 0.000 0.822 231 P CB 0.198 31.893 31.700 -0.008 0.000 0.784 232 E N -0.056 120.129 120.200 -0.024 0.000 2.153 232 E HA -0.216 4.134 4.350 0.000 0.000 0.194 232 E C 0.922 177.497 176.600 -0.042 0.000 0.988 232 E CA 1.468 57.850 56.400 -0.030 0.000 0.811 232 E CB -1.063 28.624 29.700 -0.022 0.000 0.746 232 E HN 0.226 nan 8.360 nan 0.000 0.466 233 D N 1.168 121.543 120.400 -0.043 0.000 2.149 233 D HA -0.059 4.581 4.640 0.000 0.000 0.201 233 D C 2.232 178.477 176.300 -0.091 0.000 0.972 233 D CA 0.985 54.949 54.000 -0.060 0.000 0.835 233 D CB -0.190 40.581 40.800 -0.048 0.000 0.966 233 D HN 0.071 nan 8.370 nan 0.000 0.476 234 V N 1.109 120.976 119.914 -0.079 0.000 2.380 234 V HA -0.277 3.843 4.120 0.000 0.000 0.251 234 V C 2.378 178.407 176.094 -0.108 0.000 1.063 234 V CA 1.835 64.078 62.300 -0.095 0.000 1.055 234 V CB -0.433 31.351 31.823 -0.065 0.000 0.657 234 V HN 0.217 nan 8.190 nan 0.000 0.455 235 K N -0.350 119.999 120.400 -0.085 0.000 2.103 235 K HA -0.138 4.182 4.320 0.000 0.000 0.204 235 K C 2.137 178.682 176.600 -0.092 0.000 1.052 235 K CA 1.686 57.924 56.287 -0.082 0.000 0.945 235 K CB -0.254 32.211 32.500 -0.059 0.000 0.722 235 K HN 0.486 nan 8.250 nan 0.000 0.443 236 T N 2.008 116.508 114.554 -0.089 0.000 2.684 236 T HA -0.135 4.215 4.350 0.000 0.000 0.267 236 T C 1.775 176.393 174.700 -0.137 0.000 1.036 236 T CA 1.519 63.565 62.100 -0.091 0.000 1.148 236 T CB -0.193 68.629 68.868 -0.076 0.000 0.863 236 T HN 0.157 nan 8.240 nan 0.000 0.436 237 L N 0.251 121.347 121.223 -0.212 0.000 2.083 237 L HA -0.047 4.293 4.340 0.000 0.000 0.209 237 L C 2.420 179.144 176.870 -0.243 0.000 1.083 237 L CA 0.678 55.296 54.840 -0.370 0.000 0.752 237 L CB -0.499 41.266 42.059 -0.489 0.000 0.899 237 L HN 0.212 nan 8.230 nan 0.000 0.433 238 L N -0.595 120.517 121.223 -0.185 0.000 2.056 238 L HA -0.041 4.299 4.340 0.000 0.000 0.207 238 L C 1.062 177.815 176.870 -0.194 0.000 1.078 238 L CA 1.504 56.231 54.840 -0.189 0.000 0.749 238 L CB -0.397 41.565 42.059 -0.163 0.000 0.901 238 L HN 0.137 nan 8.230 nan 0.000 0.433 242 K N 1.718 122.005 120.400 -0.189 0.000 2.057 242 K HA 0.039 4.359 4.320 0.000 0.000 0.206 242 K C 2.126 178.744 176.600 0.031 0.000 1.050 242 K CA 1.236 57.456 56.287 -0.112 0.000 0.935 242 K CB -0.021 32.386 32.500 -0.155 0.000 0.715 242 K HN 0.196 nan 8.250 nan 0.000 0.439 243 K N 1.381 121.786 120.400 0.009 0.000 2.147 243 K HA -0.091 4.229 4.320 0.000 0.000 0.205 243 K C 1.978 178.600 176.600 0.037 0.000 1.049 243 K CA 0.809 57.112 56.287 0.027 0.000 0.936 243 K CB 0.042 32.555 32.500 0.021 0.000 0.722 243 K HN 0.055 nan 8.250 nan 0.000 0.446 244 L N 0.541 121.791 121.223 0.044 0.000 2.109 244 L HA -0.117 4.223 4.340 0.000 0.000 0.207 244 L C 1.915 178.812 176.870 0.044 0.000 1.086 244 L CA 0.903 55.764 54.840 0.036 0.000 0.760 244 L CB -0.079 41.996 42.059 0.027 0.000 0.910 244 L HN 0.209 nan 8.230 nan 0.000 0.437 245 L N -0.862 120.408 121.223 0.079 0.000 2.567 245 L HA 0.065 4.405 4.340 0.000 0.000 0.225 245 L C 0.921 177.830 176.870 0.065 0.000 1.119 245 L CA -0.507 54.381 54.840 0.081 0.000 0.871 245 L CB -0.011 42.131 42.059 0.140 0.000 1.036 245 L HN 0.162 nan 8.230 nan 0.000 0.459 246 L N 0.000 121.262 121.223 0.064 0.000 2.949 246 L HA 0.000 4.340 4.340 0.000 0.000 0.249 246 L CA 0.000 54.867 54.840 0.046 0.000 0.813 246 L CB 0.000 42.084 42.059 0.042 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502