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 1iyp_1_A DATA FIRST_RESID 28 DATA SEQUENCE SVQQQLEALE KSSGGRLGVA LINTADNSQI XLYRADERFA MCSTSKVMAA DATA SEQUENCE AAVLKQSESD KHLLNQRVEI KKSDLVNYNP IAEKHVNGTM TLAELGAAAL DATA SEQUENCE QYSDNTAMNK LIAHLGGPDK VTAFARSLGD ETFRLDRTAP TLNTAIPGDP DATA SEQUENCE RDTTTPLAMA QTLKNLTLGK ALAETQRAQL VTWLKGNTTG SASIRAGLPK DATA SEQUENCE SWVVGDKTGS GXDYGTTNDI AVIWPXENHA PLVLVTYFTQ PEQKAERRRD DATA SEQUENCE ILAAAAKIVT HGF 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.608 174.600 0.013 0.000 1.055 28 S CA 0.000 58.208 58.200 0.012 0.000 1.107 28 S CB 0.000 63.215 63.200 0.025 0.000 0.593 29 V N 1.718 121.648 119.914 0.027 0.000 2.287 29 V HA -0.193 3.928 4.120 0.001 0.000 0.248 29 V C 2.807 178.922 176.094 0.036 0.000 1.053 29 V CA 2.300 64.618 62.300 0.030 0.000 1.027 29 V CB -0.946 30.912 31.823 0.059 0.000 0.646 29 V HN 0.835 nan 8.190 nan 0.000 0.447 30 Q N -0.332 119.509 119.800 0.068 0.000 2.084 30 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 30 Q C 2.289 178.349 176.000 0.101 0.000 0.978 30 Q CA 1.816 57.691 55.803 0.119 0.000 0.844 30 Q CB -0.380 28.431 28.738 0.122 0.000 0.898 30 Q HN 0.714 nan 8.270 nan 0.000 0.426 31 Q N 0.008 119.843 119.800 0.059 0.000 2.224 31 Q HA -0.136 4.205 4.340 0.001 0.000 0.203 31 Q C 2.082 178.088 176.000 0.010 0.000 0.970 31 Q CA 0.945 56.774 55.803 0.043 0.000 0.865 31 Q CB 0.082 28.836 28.738 0.027 0.000 0.922 31 Q HN 0.444 nan 8.270 nan 0.000 0.445 32 Q N -0.049 119.742 119.800 -0.015 0.000 2.123 32 Q HA -0.080 4.261 4.340 0.001 0.000 0.199 32 Q C 2.056 177.998 176.000 -0.096 0.000 0.966 32 Q CA 0.840 56.613 55.803 -0.050 0.000 0.845 32 Q CB 0.077 28.780 28.738 -0.058 0.000 0.907 32 Q HN 0.382 nan 8.270 nan 0.000 0.439 33 L N 0.736 121.874 121.223 -0.143 0.000 2.027 33 L HA -0.205 4.136 4.340 0.001 0.000 0.206 33 L C 2.552 179.188 176.870 -0.389 0.000 1.074 33 L CA 1.591 56.222 54.840 -0.349 0.000 0.745 33 L CB -0.563 41.161 42.059 -0.558 0.000 0.898 33 L HN 0.337 nan 8.230 nan 0.000 0.433 34 E N 0.889 120.999 120.200 -0.150 0.000 2.110 34 E HA -0.217 4.134 4.350 0.001 0.000 0.193 34 E C 2.106 178.725 176.600 0.032 0.000 0.988 34 E CA 1.282 57.731 56.400 0.081 0.000 0.804 34 E CB -0.215 29.628 29.700 0.240 0.000 0.745 34 E HN 0.374 nan 8.360 nan 0.000 0.458 35 A N 1.171 123.987 122.820 -0.006 0.000 1.898 35 A HA -0.075 4.245 4.320 0.001 0.000 0.216 35 A C 2.227 179.795 177.584 -0.026 0.000 1.181 35 A CA 1.262 53.296 52.037 -0.006 0.000 0.620 35 A CB -0.676 18.315 19.000 -0.015 0.000 0.819 35 A HN 0.357 nan 8.150 nan 0.000 0.442 36 L N 0.261 121.441 121.223 -0.072 0.000 2.017 36 L HA -0.170 4.170 4.340 0.001 0.000 0.208 36 L C 2.288 179.126 176.870 -0.054 0.000 1.073 36 L CA 2.762 57.548 54.840 -0.089 0.000 0.745 36 L CB -0.687 41.285 42.059 -0.145 0.000 0.894 36 L HN 0.618 nan 8.230 nan 0.000 0.432 37 E N -0.520 119.658 120.200 -0.036 0.000 2.051 37 E HA -0.317 4.033 4.350 0.001 0.000 0.192 37 E C 2.291 178.966 176.600 0.124 0.000 0.991 37 E CA 1.557 58.010 56.400 0.090 0.000 0.799 37 E CB -0.143 29.651 29.700 0.157 0.000 0.748 37 E HN 0.508 nan 8.360 nan 0.000 0.449 38 K N 0.171 120.624 120.400 0.088 0.000 2.032 38 K HA -0.152 4.169 4.320 0.001 0.000 0.209 38 K C 2.238 178.878 176.600 0.067 0.000 1.048 38 K CA 1.882 58.218 56.287 0.081 0.000 0.927 38 K CB -0.116 32.421 32.500 0.062 0.000 0.712 38 K HN 0.189 nan 8.250 nan 0.000 0.441 39 S N -0.331 115.394 115.700 0.042 0.000 2.461 39 S HA -0.089 4.381 4.470 0.001 0.000 0.228 39 S C 1.924 176.551 174.600 0.045 0.000 1.005 39 S CA 0.977 59.196 58.200 0.032 0.000 0.942 39 S CB -0.047 63.157 63.200 0.006 0.000 0.776 39 S HN 0.398 nan 8.310 nan 0.000 0.514 40 S N 1.335 117.073 115.700 0.064 0.000 2.428 40 S HA 0.284 4.754 4.470 0.001 0.000 0.230 40 S C 1.824 176.556 174.600 0.220 0.000 1.014 40 S CA 0.844 59.105 58.200 0.101 0.000 0.957 40 S CB -1.071 62.165 63.200 0.060 0.000 0.784 40 S HN 1.535 nan 8.310 nan 0.000 0.499 41 G N 0.013 108.929 108.800 0.195 0.000 2.143 41 G HA2 0.029 3.990 3.960 0.001 0.000 0.249 41 G HA3 0.029 3.990 3.960 0.001 0.000 0.249 41 G C 0.362 175.367 174.900 0.176 0.000 0.981 41 G CA 0.122 45.321 45.100 0.164 0.000 0.665 41 G HN 1.234 nan 8.290 nan 0.000 0.528 42 G N -1.242 107.720 108.800 0.270 0.000 3.166 42 G HA2 0.727 4.688 3.960 0.001 0.000 0.267 42 G HA3 0.727 4.688 3.960 0.001 0.000 0.267 42 G C -0.670 174.302 174.900 0.121 0.000 1.256 42 G CA -0.277 44.846 45.100 0.038 0.000 0.859 42 G HN 0.610 nan 8.290 nan 0.000 0.590 43 R N -0.381 120.098 120.500 -0.035 0.000 2.393 43 R HA 0.604 4.944 4.340 0.001 0.000 0.315 43 R C -1.572 174.989 176.300 0.435 0.000 0.952 43 R CA -0.592 55.614 56.100 0.177 0.000 0.842 43 R CB 1.307 31.629 30.300 0.038 0.000 1.163 43 R HN 0.369 nan 8.270 nan 0.000 0.450 44 L N 3.435 125.001 121.223 0.572 0.000 2.317 44 L HA 0.706 5.047 4.340 0.001 0.000 0.281 44 L C -0.621 176.581 176.870 0.553 0.000 1.024 44 L CA -0.031 55.151 54.840 0.570 0.000 0.810 44 L CB 2.019 44.279 42.059 0.336 0.000 1.240 44 L HN 0.744 nan 8.230 nan 0.000 0.427 45 G N 4.449 113.369 108.800 0.201 0.000 2.626 45 G HA2 0.631 4.591 3.960 0.001 0.000 0.304 45 G HA3 0.631 4.591 3.960 0.001 0.000 0.304 45 G C -1.818 173.026 174.900 -0.093 0.000 1.385 45 G CA -0.383 44.697 45.100 -0.032 0.000 0.957 45 G HN 0.530 nan 8.290 nan 0.000 0.504 46 V N 0.734 120.674 119.914 0.044 0.000 2.789 46 V HA 0.873 4.994 4.120 0.001 0.000 0.311 46 V C -0.130 175.951 176.094 -0.023 0.000 1.073 46 V CA -0.786 61.499 62.300 -0.024 0.000 0.921 46 V CB 1.892 33.730 31.823 0.024 0.000 1.009 46 V HN 1.266 nan 8.190 nan 0.000 0.426 47 A N 4.702 127.468 122.820 -0.089 0.000 2.476 47 A HA 0.810 5.130 4.320 0.001 0.000 0.280 47 A C -1.438 176.092 177.584 -0.091 0.000 1.081 47 A CA -0.308 51.686 52.037 -0.073 0.000 0.753 47 A CB 1.169 20.113 19.000 -0.094 0.000 1.248 47 A HN 0.962 nan 8.150 nan 0.000 0.424 48 L N 3.478 124.661 121.223 -0.067 0.000 2.341 48 L HA 0.826 5.167 4.340 0.001 0.000 0.278 48 L C -1.359 175.455 176.870 -0.093 0.000 1.005 48 L CA -0.677 54.104 54.840 -0.098 0.000 0.818 48 L CB 1.304 43.305 42.059 -0.096 0.000 1.259 48 L HN 0.616 nan 8.230 nan 0.000 0.418 49 I N 4.403 124.896 120.570 -0.130 0.000 2.389 49 I HA 0.326 4.497 4.170 0.001 0.000 0.288 49 I C -0.621 175.399 176.117 -0.161 0.000 0.999 49 I CA -0.602 60.630 61.300 -0.113 0.000 1.129 49 I CB 1.699 39.638 38.000 -0.102 0.000 1.288 49 I HN 0.576 nan 8.210 nan 0.000 0.444 50 N N 4.128 122.758 118.700 -0.116 0.000 2.437 50 N HA 0.085 4.826 4.740 0.001 0.000 0.243 50 N C 1.022 176.486 175.510 -0.075 0.000 1.041 50 N CA -0.244 52.733 53.050 -0.122 0.000 0.940 50 N CB 1.135 39.645 38.487 0.039 0.000 1.133 50 N HN 0.700 nan 8.380 nan 0.000 0.506 51 T N 0.563 115.050 114.554 -0.112 0.000 3.113 51 T HA 0.008 4.358 4.350 0.001 0.000 0.263 51 T C 1.629 176.307 174.700 -0.037 0.000 1.143 51 T CA 0.718 62.770 62.100 -0.079 0.000 1.090 51 T CB -0.089 68.714 68.868 -0.109 0.000 0.922 51 T HN 0.375 nan 8.240 nan 0.000 0.521 52 A N 2.897 125.710 122.820 -0.011 0.000 1.902 52 A HA -0.041 4.280 4.320 0.001 0.000 0.217 52 A C 1.889 179.485 177.584 0.021 0.000 1.181 52 A CA 1.668 53.719 52.037 0.024 0.000 0.623 52 A CB -0.366 18.676 19.000 0.070 0.000 0.818 52 A HN 0.756 nan 8.150 nan 0.000 0.443 53 D N -4.315 116.098 120.400 0.022 0.000 2.563 53 D HA 0.074 4.715 4.640 0.001 0.000 0.256 53 D C 0.040 176.345 176.300 0.009 0.000 1.400 53 D CA -0.010 54.000 54.000 0.017 0.000 0.800 53 D CB -0.869 39.946 40.800 0.024 0.000 1.145 53 D HN 0.164 nan 8.370 nan 0.000 0.501 54 N N 0.364 119.062 118.700 -0.002 0.000 2.713 54 N HA -0.179 4.561 4.740 0.001 0.000 0.251 54 N C -0.269 175.239 175.510 -0.003 0.000 1.117 54 N CA 1.245 54.287 53.050 -0.012 0.000 0.770 54 N CB -1.767 36.712 38.487 -0.013 0.000 1.137 54 N HN 0.646 nan 8.380 nan 0.000 0.566 55 S N -0.434 115.275 115.700 0.015 0.000 2.593 55 S HA 0.456 4.926 4.470 0.001 0.000 0.269 55 S C 0.253 174.867 174.600 0.022 0.000 1.334 55 S CA -0.238 57.979 58.200 0.028 0.000 1.015 55 S CB 1.941 65.172 63.200 0.052 0.000 0.912 55 S HN 0.245 nan 8.310 nan 0.000 0.541 56 Q N 0.184 120.000 119.800 0.026 0.000 2.456 56 Q HA 0.694 5.034 4.340 0.001 0.000 0.283 56 Q C -0.893 175.130 176.000 0.038 0.000 1.084 56 Q CA -0.708 55.105 55.803 0.017 0.000 0.801 56 Q CB 2.123 30.862 28.738 0.002 0.000 1.434 56 Q HN 0.711 nan 8.270 nan 0.000 0.419 60 Y N 3.012 123.326 120.300 0.024 0.000 2.333 60 Y HA 0.439 4.990 4.550 0.001 0.000 0.324 60 Y C 0.477 176.427 175.900 0.083 0.000 1.033 60 Y CA -0.504 57.625 58.100 0.049 0.000 1.224 60 Y CB 1.128 39.614 38.460 0.045 0.000 1.120 60 Y HN 0.614 nan 8.280 nan 0.000 0.457 61 R N 2.753 123.137 120.500 -0.193 0.000 3.627 61 R HA -0.277 4.064 4.340 0.001 0.000 0.281 61 R C 0.985 177.377 176.300 0.154 0.000 1.140 61 R CA 0.721 56.819 56.100 -0.002 0.000 0.761 61 R CB -1.551 28.831 30.300 0.137 0.000 1.181 61 R HN 0.693 nan 8.270 nan 0.000 0.472 62 A N 0.174 123.044 122.820 0.083 0.000 2.121 62 A HA -0.124 4.197 4.320 0.001 0.000 0.218 62 A C 1.229 178.870 177.584 0.096 0.000 1.154 62 A CA 1.391 53.476 52.037 0.079 0.000 0.679 62 A CB 0.070 19.092 19.000 0.036 0.000 0.795 62 A HN 0.265 nan 8.150 nan 0.000 0.458 63 D N -0.005 120.448 120.400 0.087 0.000 2.368 63 D HA 0.151 4.791 4.640 0.001 0.000 0.218 63 D C -0.079 176.278 176.300 0.094 0.000 1.112 63 D CA 0.100 54.145 54.000 0.076 0.000 0.834 63 D CB 0.251 41.073 40.800 0.036 0.000 0.953 63 D HN 0.569 nan 8.370 nan 0.000 0.505 64 E N 0.583 120.883 120.200 0.166 0.000 2.214 64 E HA 0.371 4.721 4.350 0.001 0.000 0.274 64 E C 0.128 176.850 176.600 0.203 0.000 0.977 64 E CA -0.663 55.806 56.400 0.115 0.000 0.827 64 E CB 1.870 31.601 29.700 0.051 0.000 1.130 64 E HN -0.090 nan 8.360 nan 0.000 0.394 65 R N 1.774 122.285 120.500 0.019 0.000 2.441 65 R HA 0.431 4.772 4.340 0.001 0.000 0.284 65 R C -0.732 175.523 176.300 -0.075 0.000 1.070 65 R CA -0.041 56.101 56.100 0.070 0.000 1.047 65 R CB 0.528 30.818 30.300 -0.016 0.000 1.016 65 R HN 0.320 nan 8.270 nan 0.000 0.477 66 F N -0.258 119.694 119.950 0.003 0.000 2.613 66 F HA 0.406 4.933 4.527 0.001 0.000 0.310 66 F C -0.021 175.685 175.800 -0.156 0.000 1.085 66 F CA -1.134 56.829 58.000 -0.061 0.000 0.945 66 F CB 1.621 40.618 39.000 -0.004 0.000 1.298 66 F HN 0.525 nan 8.300 nan 0.000 0.455 67 A N 3.115 125.925 122.820 -0.017 0.000 2.454 67 A HA 0.352 4.672 4.320 0.001 0.000 0.260 67 A C 0.873 178.327 177.584 -0.218 0.000 1.106 67 A CA -0.209 51.765 52.037 -0.105 0.000 0.780 67 A CB 0.175 19.117 19.000 -0.097 0.000 1.044 67 A HN 0.958 nan 8.150 nan 0.000 0.498 68 M N 1.403 120.880 119.600 -0.206 0.000 2.229 68 M HA -0.049 4.432 4.480 0.001 0.000 0.264 68 M C 1.181 177.376 176.300 -0.174 0.000 1.063 68 M CA 0.883 56.033 55.300 -0.250 0.000 1.114 68 M CB -0.835 31.730 32.600 -0.057 0.000 1.387 68 M HN 0.882 nan 8.290 nan 0.000 0.420 69 C N -1.187 118.053 119.300 -0.101 0.000 0.168 69 C HA -0.260 4.200 4.460 0.001 0.000 0.017 69 C C 2.097 177.086 174.990 -0.002 0.000 0.171 69 C CA 0.545 59.534 59.018 -0.049 0.000 0.499 69 C CB -1.757 25.949 27.740 -0.056 0.000 3.212 69 C HN 0.566 nan 8.230 nan 0.000 1.118 70 S N 0.843 116.551 115.700 0.013 0.000 2.547 70 S HA -0.091 4.380 4.470 0.001 0.000 0.235 70 S C 1.558 176.204 174.600 0.077 0.000 0.980 70 S CA 1.616 59.843 58.200 0.044 0.000 0.941 70 S CB -0.428 62.793 63.200 0.034 0.000 0.763 70 S HN 0.986 nan 8.310 nan 0.000 0.532 71 T N 0.266 114.873 114.554 0.089 0.000 3.072 71 T HA -0.048 4.303 4.350 0.001 0.000 0.266 71 T C 1.783 176.599 174.700 0.192 0.000 1.127 71 T CA 1.055 63.247 62.100 0.154 0.000 1.107 71 T CB -0.471 68.542 68.868 0.241 0.000 0.910 71 T HN 0.455 nan 8.240 nan 0.000 0.513 72 S N 1.239 117.050 115.700 0.184 0.000 2.515 72 S HA 0.051 4.521 4.470 0.001 0.000 0.231 72 S C 1.815 176.560 174.600 0.241 0.000 0.987 72 S CA 0.067 58.440 58.200 0.287 0.000 0.936 72 S CB -0.422 62.914 63.200 0.228 0.000 0.766 72 S HN 0.583 nan 8.310 nan 0.000 0.528 73 K N 0.956 121.451 120.400 0.157 0.000 2.209 73 K HA 0.020 4.341 4.320 0.001 0.000 0.204 73 K C 1.842 178.509 176.600 0.110 0.000 1.048 73 K CA 1.169 57.525 56.287 0.115 0.000 0.940 73 K CB -0.454 32.092 32.500 0.075 0.000 0.729 73 K HN 0.289 nan 8.250 nan 0.000 0.451 74 V N 1.254 121.248 119.914 0.133 0.000 2.407 74 V HA -0.255 3.866 4.120 0.001 0.000 0.248 74 V C 2.240 178.413 176.094 0.133 0.000 1.055 74 V CA 1.571 63.952 62.300 0.135 0.000 1.049 74 V CB -0.325 31.582 31.823 0.141 0.000 0.662 74 V HN 0.326 nan 8.190 nan 0.000 0.455 75 M N 0.482 120.157 119.600 0.124 0.000 2.200 75 M HA 0.025 4.506 4.480 0.001 0.000 0.265 75 M C 2.005 178.365 176.300 0.100 0.000 1.066 75 M CA 1.905 57.255 55.300 0.084 0.000 1.127 75 M CB -0.599 31.890 32.600 -0.186 0.000 1.379 75 M HN 0.258 nan 8.290 nan 0.000 0.420 76 A N -0.396 122.482 122.820 0.098 0.000 1.873 76 A HA 0.105 4.426 4.320 0.001 0.000 0.215 76 A C 2.339 179.919 177.584 -0.007 0.000 1.186 76 A CA 1.774 53.843 52.037 0.052 0.000 0.616 76 A CB -1.371 17.676 19.000 0.077 0.000 0.823 76 A HN 0.572 nan 8.150 nan 0.000 0.442 77 A N -0.037 122.798 122.820 0.026 0.000 1.902 77 A HA 0.150 4.470 4.320 0.001 0.000 0.217 77 A C 2.494 180.116 177.584 0.062 0.000 1.181 77 A CA 2.129 54.194 52.037 0.047 0.000 0.623 77 A CB -1.041 18.007 19.000 0.080 0.000 0.818 77 A HN 1.082 nan 8.150 nan 0.000 0.443 78 A N -0.276 122.575 122.820 0.051 0.000 1.972 78 A HA 0.180 4.501 4.320 0.001 0.000 0.219 78 A C 2.438 179.768 177.584 -0.423 0.000 1.169 78 A CA 1.939 53.983 52.037 0.011 0.000 0.635 78 A CB -0.857 18.279 19.000 0.227 0.000 0.810 78 A HN 1.034 nan 8.150 nan 0.000 0.446 79 A N -0.610 121.766 122.820 -0.739 0.000 1.930 79 A HA 0.027 4.348 4.320 0.001 0.000 0.217 79 A C 2.176 179.447 177.584 -0.523 0.000 1.175 79 A CA 1.707 52.997 52.037 -1.245 0.000 0.627 79 A CB -0.743 17.822 19.000 -0.725 0.000 0.815 79 A HN 0.372 nan 8.150 nan 0.000 0.443 80 V N 0.078 119.848 119.914 -0.240 0.000 2.453 80 V HA -0.195 3.926 4.120 0.001 0.000 0.247 80 V C 2.495 178.543 176.094 -0.077 0.000 1.048 80 V CA 1.630 63.867 62.300 -0.105 0.000 1.049 80 V CB -0.678 31.099 31.823 -0.077 0.000 0.672 80 V HN 0.555 nan 8.190 nan 0.000 0.457 81 L N 0.018 121.205 121.223 -0.060 0.000 2.083 81 L HA -0.175 4.166 4.340 0.001 0.000 0.209 81 L C 2.599 179.444 176.870 -0.041 0.000 1.083 81 L CA 1.512 56.339 54.840 -0.022 0.000 0.752 81 L CB -0.587 41.478 42.059 0.011 0.000 0.899 81 L HN 0.292 nan 8.230 nan 0.000 0.433 82 K N 0.572 120.917 120.400 -0.093 0.000 2.097 82 K HA -0.195 4.126 4.320 0.001 0.000 0.206 82 K C 2.047 178.639 176.600 -0.012 0.000 1.049 82 K CA 1.568 57.842 56.287 -0.023 0.000 0.933 82 K CB -0.149 32.355 32.500 0.006 0.000 0.717 82 K HN 0.322 nan 8.250 nan 0.000 0.442 83 Q N -0.188 119.590 119.800 -0.037 0.000 2.119 83 Q HA -0.092 4.248 4.340 0.001 0.000 0.201 83 Q C 1.939 177.945 176.000 0.011 0.000 0.972 83 Q CA 1.657 57.464 55.803 0.007 0.000 0.847 83 Q CB -0.147 28.616 28.738 0.043 0.000 0.903 83 Q HN 0.537 nan 8.270 nan 0.000 0.433 84 S N 0.562 116.261 115.700 -0.002 0.000 2.500 84 S HA -0.144 4.326 4.470 0.001 0.000 0.239 84 S C 1.446 176.039 174.600 -0.011 0.000 0.989 84 S CA 0.857 59.055 58.200 -0.004 0.000 0.951 84 S CB -0.113 63.081 63.200 -0.009 0.000 0.759 84 S HN 0.320 nan 8.310 nan 0.000 0.523 85 E N 0.822 121.018 120.200 -0.006 0.000 2.347 85 E HA 0.044 4.394 4.350 0.001 0.000 0.196 85 E C 0.916 177.510 176.600 -0.009 0.000 1.008 85 E CA 0.882 57.278 56.400 -0.006 0.000 0.852 85 E CB 0.026 29.731 29.700 0.007 0.000 0.783 85 E HN 0.549 nan 8.360 nan 0.000 0.505 86 S N 0.096 115.792 115.700 -0.006 0.000 2.701 86 S HA 0.059 4.529 4.470 0.001 0.000 0.242 86 S C -0.525 174.061 174.600 -0.023 0.000 1.025 86 S CA -0.310 57.883 58.200 -0.011 0.000 1.016 86 S CB 0.640 63.841 63.200 0.003 0.000 0.977 86 S HN 0.095 nan 8.310 nan 0.000 0.546 87 D N 1.550 121.933 120.400 -0.029 0.000 2.319 87 D HA 0.172 4.813 4.640 0.001 0.000 0.237 87 D C 0.445 176.710 176.300 -0.058 0.000 1.353 87 D CA -0.416 53.556 54.000 -0.046 0.000 0.992 87 D CB 0.691 41.497 40.800 0.010 0.000 1.368 87 D HN 0.034 nan 8.370 nan 0.000 0.564 88 K N 1.207 121.524 120.400 -0.138 0.000 2.574 88 K HA -0.029 4.292 4.320 0.001 0.000 0.193 88 K C 0.537 177.131 176.600 -0.010 0.000 1.035 88 K CA 1.240 57.464 56.287 -0.106 0.000 0.982 88 K CB -0.193 32.216 32.500 -0.151 0.000 0.795 88 K HN 0.493 nan 8.250 nan 0.000 0.491 89 H N -1.040 118.033 119.070 0.005 0.000 2.553 89 H HA 0.117 4.673 4.556 -0.000 0.000 0.276 89 H C 1.539 176.870 175.328 0.005 0.000 0.979 89 H CA 0.014 56.066 56.048 0.006 0.000 1.268 89 H CB 0.307 30.076 29.762 0.011 0.000 1.450 89 H HN 0.036 nan 8.280 nan 0.000 0.527 90 L N 0.893 122.191 121.223 0.125 0.000 1.965 90 L HA -0.253 4.088 4.340 0.001 0.000 0.226 90 L C 1.817 178.697 176.870 0.015 0.000 1.083 90 L CA 1.602 56.479 54.840 0.061 0.000 0.790 90 L CB -0.691 41.389 42.059 0.036 0.000 0.898 90 L HN 0.187 nan 8.230 nan 0.000 0.439 91 L N -0.076 121.158 121.223 0.018 0.000 2.129 91 L HA -0.248 4.092 4.340 0.001 0.000 0.212 91 L C 2.029 178.915 176.870 0.025 0.000 1.087 91 L CA 1.632 56.486 54.840 0.023 0.000 0.757 91 L CB -1.052 41.031 42.059 0.041 0.000 0.896 91 L HN 0.460 nan 8.230 nan 0.000 0.434 92 N N -1.171 117.547 118.700 0.029 0.000 2.280 92 N HA -0.016 4.725 4.740 0.001 0.000 0.192 92 N C 0.699 176.209 175.510 -0.000 0.000 1.109 92 N CA 0.014 53.074 53.050 0.017 0.000 0.855 92 N CB 0.215 38.714 38.487 0.021 0.000 0.974 92 N HN 0.511 nan 8.380 nan 0.000 0.482 93 Q N 1.122 120.923 119.800 0.002 0.000 2.479 93 Q HA 0.059 4.399 4.340 0.001 0.000 0.267 93 Q C -0.372 175.618 176.000 -0.016 0.000 1.071 93 Q CA 0.374 56.175 55.803 -0.003 0.000 0.935 93 Q CB 0.745 29.492 28.738 0.015 0.000 1.295 93 Q HN 0.103 nan 8.270 nan 0.000 0.476 94 R N 0.735 121.226 120.500 -0.014 0.000 2.664 94 R HA 0.555 4.896 4.340 0.001 0.000 0.286 94 R C -0.986 175.309 176.300 -0.010 0.000 0.967 94 R CA -0.699 55.388 56.100 -0.021 0.000 0.933 94 R CB 1.874 32.159 30.300 -0.025 0.000 1.146 94 R HN 0.531 nan 8.270 nan 0.000 0.468 95 V N -1.454 118.449 119.914 -0.017 0.000 2.709 95 V HA 0.493 4.614 4.120 0.001 0.000 0.308 95 V C -0.653 175.434 176.094 -0.012 0.000 1.062 95 V CA -0.980 61.317 62.300 -0.005 0.000 0.901 95 V CB 2.041 33.863 31.823 -0.001 0.000 1.003 95 V HN 0.718 nan 8.190 nan 0.000 0.425 96 E N 4.607 124.806 120.200 -0.002 0.000 2.227 96 E HA 0.472 4.823 4.350 0.001 0.000 0.282 96 E C -0.844 175.759 176.600 0.005 0.000 1.015 96 E CA -0.734 55.665 56.400 -0.000 0.000 0.823 96 E CB 1.863 31.564 29.700 0.002 0.000 1.081 96 E HN 0.581 nan 8.360 nan 0.000 0.396 97 I N 4.132 124.708 120.570 0.010 0.000 2.287 97 I HA 0.144 4.314 4.170 0.001 0.000 0.290 97 I C 0.502 176.627 176.117 0.014 0.000 1.069 97 I CA -0.178 61.132 61.300 0.017 0.000 1.237 97 I CB 0.060 38.083 38.000 0.039 0.000 1.418 97 I HN 0.351 nan 8.210 nan 0.000 0.481 98 K N 4.131 124.536 120.400 0.009 0.000 2.127 98 K HA 0.226 4.546 4.320 0.001 0.000 0.240 98 K C 0.807 177.408 176.600 0.001 0.000 1.024 98 K CA -0.689 55.601 56.287 0.005 0.000 0.918 98 K CB 1.318 33.821 32.500 0.005 0.000 1.108 98 K HN 0.099 nan 8.250 nan 0.000 0.485 99 K N 0.592 120.991 120.400 -0.002 0.000 2.305 99 K HA -0.044 4.277 4.320 0.001 0.000 0.199 99 K C 1.582 178.180 176.600 -0.004 0.000 1.047 99 K CA 1.032 57.316 56.287 -0.006 0.000 0.976 99 K CB 0.003 32.498 32.500 -0.008 0.000 0.765 99 K HN 0.565 nan 8.250 nan 0.000 0.474 100 S N -0.456 115.244 115.700 -0.000 0.000 2.603 100 S HA 0.004 4.474 4.470 0.001 0.000 0.220 100 S C 0.891 175.494 174.600 0.004 0.000 0.967 100 S CA 0.489 58.690 58.200 0.002 0.000 0.920 100 S CB 0.023 63.226 63.200 0.004 0.000 0.773 100 S HN 0.180 nan 8.310 nan 0.000 0.529 101 D N 1.501 121.903 120.400 0.004 0.000 2.271 101 D HA 0.184 4.824 4.640 0.001 0.000 0.206 101 D C 0.534 176.836 176.300 0.005 0.000 0.967 101 D CA 0.151 54.154 54.000 0.006 0.000 0.867 101 D CB -0.062 40.742 40.800 0.007 0.000 0.960 101 D HN 0.423 nan 8.370 nan 0.000 0.509 102 L N 2.109 123.330 121.223 -0.002 0.000 2.513 102 L HA 0.052 4.392 4.340 0.001 0.000 0.272 102 L C 1.129 178.002 176.870 0.004 0.000 1.187 102 L CA -0.319 54.516 54.840 -0.008 0.000 0.895 102 L CB 0.538 42.585 42.059 -0.020 0.000 1.147 102 L HN -0.141 nan 8.230 nan 0.000 0.483 103 V N 0.784 120.706 119.914 0.013 0.000 6.154 103 V HA 0.317 4.438 4.120 0.001 0.000 0.274 103 V C 1.278 177.397 176.094 0.042 0.000 1.592 103 V CA 0.060 62.377 62.300 0.029 0.000 0.638 103 V CB 0.428 32.276 31.823 0.042 0.000 1.458 103 V HN 0.819 nan 8.190 nan 0.000 0.391 104 N N -0.599 118.143 118.700 0.070 0.000 2.354 104 N HA -0.041 4.699 4.740 0.001 0.000 0.179 104 N C -0.041 175.573 175.510 0.173 0.000 1.021 104 N CA 1.218 54.326 53.050 0.096 0.000 0.887 104 N CB 0.088 38.629 38.487 0.090 0.000 0.974 104 N HN 0.818 nan 8.380 nan 0.000 0.437 105 Y N 1.024 121.331 120.300 0.013 0.000 2.323 105 Y HA 0.335 4.886 4.550 0.001 0.000 0.322 105 Y C -1.594 174.316 175.900 0.015 0.000 1.133 105 Y CA -1.215 56.894 58.100 0.016 0.000 1.093 105 Y CB 0.948 39.422 38.460 0.024 0.000 1.203 105 Y HN 0.184 nan 8.280 nan 0.000 0.427 106 N N 6.847 125.283 118.700 -0.440 0.000 2.805 106 N HA 0.102 4.843 4.740 0.001 0.000 0.216 106 N C -2.897 172.389 175.510 -0.372 0.000 1.447 106 N CA -1.111 51.751 53.050 -0.312 0.000 0.785 106 N CB 1.423 39.836 38.487 -0.124 0.000 1.458 106 N HN 0.375 nan 8.380 nan 0.000 0.547 107 P HA -0.055 nan 4.420 nan 0.000 0.222 107 P C 1.086 178.205 177.300 -0.302 0.000 1.147 107 P CA 0.717 63.581 63.100 -0.392 0.000 0.790 107 P CB 0.552 32.022 31.700 -0.385 0.000 0.780 108 I N -0.405 120.002 120.570 -0.272 0.000 3.039 108 I HA 0.087 4.258 4.170 0.001 0.000 0.270 108 I C 2.528 178.585 176.117 -0.101 0.000 1.150 108 I CA 0.709 61.869 61.300 -0.233 0.000 1.448 108 I CB -1.836 36.020 38.000 -0.239 0.000 1.197 108 I HN -0.115 nan 8.210 nan 0.000 0.450 109 A N 1.640 124.425 122.820 -0.059 0.000 2.019 109 A HA -0.198 4.123 4.320 0.001 0.000 0.219 109 A C 2.176 179.737 177.584 -0.038 0.000 1.164 109 A CA 1.634 53.678 52.037 0.012 0.000 0.644 109 A CB -0.681 18.312 19.000 -0.011 0.000 0.805 109 A HN 0.655 nan 8.150 nan 0.000 0.449 110 E N 0.561 120.692 120.200 -0.115 0.000 2.077 110 E HA -0.226 4.125 4.350 0.001 0.000 0.193 110 E C 1.506 178.004 176.600 -0.171 0.000 0.989 110 E CA 1.369 57.695 56.400 -0.124 0.000 0.800 110 E CB -0.428 29.187 29.700 -0.140 0.000 0.746 110 E HN 0.562 nan 8.360 nan 0.000 0.452 111 K N -0.076 120.149 120.400 -0.291 0.000 2.519 111 K HA -0.075 4.246 4.320 0.001 0.000 0.196 111 K C 0.600 176.834 176.600 -0.610 0.000 1.041 111 K CA 0.818 56.834 56.287 -0.452 0.000 0.954 111 K CB -0.050 32.095 32.500 -0.592 0.000 0.774 111 K HN 0.376 nan 8.250 nan 0.000 0.480 112 H N -0.489 118.544 119.070 -0.063 0.000 2.510 112 H HA 0.148 4.705 4.556 0.001 0.000 0.266 112 H C -0.496 174.809 175.328 -0.040 0.000 1.146 112 H CA -0.393 55.626 56.048 -0.049 0.000 0.993 112 H CB 0.167 29.900 29.762 -0.050 0.000 1.727 112 H HN -0.161 nan 8.280 nan 0.000 0.590 113 V N 2.683 122.606 119.914 0.015 0.000 2.572 113 V HA -0.030 4.090 4.120 0.001 0.000 0.291 113 V C 0.869 176.971 176.094 0.013 0.000 1.039 113 V CA 0.212 62.517 62.300 0.009 0.000 1.055 113 V CB 0.531 32.344 31.823 -0.017 0.000 0.969 113 V HN 0.664 nan 8.190 nan 0.000 0.482 114 N N 2.200 120.910 118.700 0.015 0.000 2.994 114 N HA -0.135 4.605 4.740 0.001 0.000 0.221 114 N C 0.360 175.881 175.510 0.019 0.000 0.900 114 N CA 1.261 54.318 53.050 0.012 0.000 1.008 114 N CB -1.155 37.335 38.487 0.005 0.000 1.053 114 N HN 0.860 nan 8.380 nan 0.000 0.580 115 G N -0.677 108.144 108.800 0.036 0.000 3.122 115 G HA2 0.755 4.715 3.960 0.001 0.000 0.180 115 G HA3 0.755 4.715 3.960 0.001 0.000 0.180 115 G C -0.205 174.705 174.900 0.016 0.000 1.279 115 G CA 0.563 45.686 45.100 0.037 0.000 0.987 115 G HN 0.376 nan 8.290 nan 0.000 0.589 116 T N -3.042 111.504 114.554 -0.014 0.000 2.865 116 T HA 0.751 5.101 4.350 0.001 0.000 0.294 116 T C -0.698 173.928 174.700 -0.123 0.000 1.119 116 T CA -0.731 61.341 62.100 -0.046 0.000 1.007 116 T CB 1.982 70.827 68.868 -0.038 0.000 1.225 116 T HN 0.409 nan 8.240 nan 0.000 0.515 117 M N 2.169 121.700 119.600 -0.113 0.000 2.324 117 M HA 0.393 4.873 4.480 0.001 0.000 0.288 117 M C -0.121 176.121 176.300 -0.096 0.000 1.097 117 M CA -0.777 54.427 55.300 -0.161 0.000 0.928 117 M CB 2.876 35.380 32.600 -0.159 0.000 1.648 117 M HN 1.037 nan 8.290 nan 0.000 0.460 118 T N -0.587 113.915 114.554 -0.088 0.000 2.868 118 T HA 0.371 4.721 4.350 0.001 0.000 0.292 118 T C 1.214 175.885 174.700 -0.049 0.000 1.028 118 T CA -0.782 61.288 62.100 -0.051 0.000 1.059 118 T CB 0.912 69.764 68.868 -0.026 0.000 0.991 118 T HN 0.661 nan 8.240 nan 0.000 0.531 119 L N 0.987 122.180 121.223 -0.049 0.000 2.127 119 L HA -0.107 4.234 4.340 0.001 0.000 0.211 119 L C 3.096 179.958 176.870 -0.013 0.000 1.089 119 L CA 1.613 56.409 54.840 -0.073 0.000 0.757 119 L CB -1.010 40.965 42.059 -0.139 0.000 0.899 119 L HN 0.966 nan 8.230 nan 0.000 0.434 120 A N -0.020 122.838 122.820 0.064 0.000 1.873 120 A HA -0.222 4.099 4.320 0.001 0.000 0.215 120 A C 2.142 179.799 177.584 0.121 0.000 1.186 120 A CA 1.609 53.780 52.037 0.224 0.000 0.616 120 A CB -0.433 18.702 19.000 0.226 0.000 0.823 120 A HN 0.409 nan 8.150 nan 0.000 0.442 121 E N -0.304 119.914 120.200 0.030 0.000 2.153 121 E HA -0.124 4.227 4.350 0.001 0.000 0.194 121 E C 1.879 178.415 176.600 -0.108 0.000 0.988 121 E CA 0.949 57.331 56.400 -0.031 0.000 0.811 121 E CB -0.230 29.426 29.700 -0.072 0.000 0.746 121 E HN 0.627 nan 8.360 nan 0.000 0.466 122 L N -0.272 120.879 121.223 -0.119 0.000 2.109 122 L HA -0.050 4.291 4.340 0.001 0.000 0.207 122 L C 2.518 179.241 176.870 -0.244 0.000 1.086 122 L CA 0.993 55.752 54.840 -0.136 0.000 0.760 122 L CB -0.489 41.510 42.059 -0.100 0.000 0.910 122 L HN 0.227 nan 8.230 nan 0.000 0.437 123 G N -0.319 108.255 108.800 -0.377 0.000 2.418 123 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 123 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 123 G C 1.771 175.997 174.900 -1.124 0.000 1.158 123 G CA 0.817 45.451 45.100 -0.777 0.000 0.771 123 G HN 0.450 nan 8.290 nan 0.000 0.545 124 A N 1.235 123.449 122.820 -1.010 0.000 1.877 124 A HA 0.271 4.592 4.320 0.001 0.000 0.216 124 A C 2.841 180.261 177.584 -0.273 0.000 1.186 124 A CA 2.343 53.925 52.037 -0.757 0.000 0.620 124 A CB -0.896 17.976 19.000 -0.213 0.000 0.822 124 A HN 0.780 nan 8.150 nan 0.000 0.443 125 A N -0.121 122.618 122.820 -0.135 0.000 1.877 125 A HA 0.146 4.466 4.320 0.001 0.000 0.216 125 A C 2.536 180.139 177.584 0.033 0.000 1.186 125 A CA 2.246 54.301 52.037 0.031 0.000 0.620 125 A CB -1.137 17.852 19.000 -0.019 0.000 0.822 125 A HN 1.117 nan 8.150 nan 0.000 0.443 126 A N -0.459 122.316 122.820 -0.074 0.000 1.908 126 A HA -0.067 4.253 4.320 0.001 0.000 0.218 126 A C 2.185 179.752 177.584 -0.029 0.000 1.181 126 A CA 1.694 53.707 52.037 -0.040 0.000 0.627 126 A CB -0.523 18.427 19.000 -0.083 0.000 0.818 126 A HN 0.487 nan 8.150 nan 0.000 0.445 127 L N -1.648 119.506 121.223 -0.116 0.000 2.168 127 L HA -0.089 4.252 4.340 0.001 0.000 0.203 127 L C 2.689 179.539 176.870 -0.032 0.000 1.078 127 L CA 1.001 55.803 54.840 -0.063 0.000 0.780 127 L CB -0.506 41.498 42.059 -0.090 0.000 0.939 127 L HN 0.429 nan 8.230 nan 0.000 0.451 128 Q N -1.239 118.525 119.800 -0.060 0.000 2.389 128 Q HA -0.047 4.293 4.340 0.001 0.000 0.204 128 Q C 0.780 176.558 176.000 -0.371 0.000 0.944 128 Q CA 1.003 56.708 55.803 -0.163 0.000 0.908 128 Q CB 0.380 29.025 28.738 -0.155 0.000 1.002 128 Q HN 0.514 nan 8.270 nan 0.000 0.493 129 Y N -1.291 119.034 120.300 0.041 0.000 2.563 129 Y HA 0.221 4.772 4.550 0.001 0.000 0.250 129 Y C 0.568 176.577 175.900 0.182 0.000 1.126 129 Y CA -0.297 57.863 58.100 0.101 0.000 1.231 129 Y CB 1.207 39.710 38.460 0.071 0.000 1.288 129 Y HN -0.170 nan 8.280 nan 0.000 0.537 130 S N 1.976 117.806 115.700 0.215 0.000 3.631 130 S HA -0.227 4.244 4.470 0.001 0.000 0.366 130 S C -0.214 174.573 174.600 0.311 0.000 0.993 130 S CA 0.588 58.901 58.200 0.189 0.000 1.167 130 S CB -1.248 62.018 63.200 0.110 0.000 0.909 130 S HN 0.554 nan 8.310 nan 0.000 0.478 131 D N 0.909 121.454 120.400 0.242 0.000 2.358 131 D HA 0.136 4.776 4.640 0.001 0.000 0.258 131 D C 1.291 177.673 176.300 0.136 0.000 1.223 131 D CA -0.270 53.832 54.000 0.171 0.000 0.886 131 D CB 0.374 41.206 40.800 0.053 0.000 1.120 131 D HN 0.415 nan 8.370 nan 0.000 0.482 132 N N 2.279 121.082 118.700 0.172 0.000 2.270 132 N HA -0.106 4.635 4.740 0.001 0.000 0.181 132 N C 1.489 177.037 175.510 0.064 0.000 1.016 132 N CA 0.852 53.972 53.050 0.116 0.000 0.870 132 N CB 0.016 38.583 38.487 0.134 0.000 0.979 132 N HN 0.447 nan 8.380 nan 0.000 0.431 133 T N 1.078 115.657 114.554 0.042 0.000 2.746 133 T HA -0.047 4.304 4.350 0.001 0.000 0.267 133 T C 2.007 176.716 174.700 0.015 0.000 1.039 133 T CA 1.288 63.401 62.100 0.021 0.000 1.142 133 T CB -0.286 68.584 68.868 0.002 0.000 0.866 133 T HN 0.309 nan 8.240 nan 0.000 0.444 134 A N 1.621 124.446 122.820 0.008 0.000 1.908 134 A HA -0.153 4.168 4.320 0.001 0.000 0.218 134 A C 2.257 179.837 177.584 -0.007 0.000 1.181 134 A CA 2.152 54.182 52.037 -0.011 0.000 0.627 134 A CB -0.722 18.263 19.000 -0.027 0.000 0.818 134 A HN 0.457 nan 8.150 nan 0.000 0.445 135 M N 0.714 120.322 119.600 0.014 0.000 2.086 135 M HA -0.146 4.334 4.480 0.001 0.000 0.261 135 M C 1.458 177.778 176.300 0.033 0.000 1.067 135 M CA 2.158 57.473 55.300 0.025 0.000 1.116 135 M CB -0.848 31.780 32.600 0.046 0.000 1.348 135 M HN 0.402 nan 8.290 nan 0.000 0.407 136 N N 0.362 119.084 118.700 0.036 0.000 2.104 136 N HA -0.159 4.582 4.740 0.001 0.000 0.190 136 N C 1.597 177.130 175.510 0.038 0.000 1.024 136 N CA 1.280 54.352 53.050 0.038 0.000 0.853 136 N CB -0.425 38.083 38.487 0.034 0.000 1.008 136 N HN 0.369 nan 8.380 nan 0.000 0.424 137 K N 1.284 121.702 120.400 0.029 0.000 2.026 137 K HA -0.009 4.311 4.320 0.001 0.000 0.208 137 K C 2.253 178.886 176.600 0.056 0.000 1.048 137 K CA 0.534 56.842 56.287 0.035 0.000 0.929 137 K CB -0.750 31.758 32.500 0.014 0.000 0.713 137 K HN 0.261 nan 8.250 nan 0.000 0.439 138 L N 0.524 121.767 121.223 0.034 0.000 2.042 138 L HA -0.170 4.170 4.340 0.001 0.000 0.210 138 L C 2.455 179.378 176.870 0.089 0.000 1.076 138 L CA 1.140 56.006 54.840 0.044 0.000 0.749 138 L CB -0.527 41.534 42.059 0.004 0.000 0.893 138 L HN 0.087 nan 8.230 nan 0.000 0.432 139 I N -0.094 120.518 120.570 0.071 0.000 2.226 139 I HA -0.274 3.897 4.170 0.001 0.000 0.245 139 I C 2.865 179.023 176.117 0.069 0.000 1.100 139 I CA 1.112 62.456 61.300 0.074 0.000 1.374 139 I CB -0.543 37.497 38.000 0.066 0.000 1.057 139 I HN 0.201 nan 8.210 nan 0.000 0.413 140 A N 0.524 123.383 122.820 0.066 0.000 1.865 140 A HA -0.313 4.007 4.320 0.001 0.000 0.217 140 A C 2.390 180.003 177.584 0.048 0.000 1.191 140 A CA 2.086 54.154 52.037 0.051 0.000 0.623 140 A CB -1.230 17.800 19.000 0.050 0.000 0.826 140 A HN 0.563 nan 8.150 nan 0.000 0.444 141 H N 0.176 119.250 119.070 0.007 0.000 2.387 141 H HA -0.066 4.491 4.556 0.000 0.000 0.299 141 H C 1.712 177.042 175.328 0.003 0.000 1.099 141 H CA 1.902 57.953 56.048 0.004 0.000 1.315 141 H CB -0.227 29.535 29.762 -0.000 0.000 1.380 141 H HN 0.427 nan 8.280 nan 0.000 0.513 142 L N -0.468 120.774 121.223 0.032 0.000 2.395 142 L HA 0.044 4.384 4.340 0.001 0.000 0.218 142 L C 1.722 178.563 176.870 -0.048 0.000 1.130 142 L CA 0.800 55.636 54.840 -0.007 0.000 0.826 142 L CB 0.087 42.188 42.059 0.071 0.000 0.941 142 L HN 0.581 nan 8.230 nan 0.000 0.451 143 G N -0.508 108.269 108.800 -0.039 0.000 2.135 143 G HA2 0.055 4.015 3.960 0.001 0.000 0.183 143 G HA3 0.055 4.015 3.960 0.001 0.000 0.183 143 G C 0.447 175.354 174.900 0.011 0.000 1.004 143 G CA -0.196 44.889 45.100 -0.024 0.000 0.677 143 G HN 0.818 nan 8.290 nan 0.000 0.512 144 G N -1.572 107.246 108.800 0.029 0.000 2.587 144 G HA2 0.323 4.283 3.960 0.001 0.000 0.686 144 G HA3 0.323 4.283 3.960 0.001 0.000 0.686 144 G C -1.140 173.799 174.900 0.064 0.000 1.236 144 G CA 0.090 45.215 45.100 0.042 0.000 0.820 144 G HN 0.412 nan 8.290 nan 0.000 0.645 145 P HA -0.089 nan 4.420 nan 0.000 0.217 145 P C 1.682 179.051 177.300 0.115 0.000 1.151 145 P CA 1.888 65.045 63.100 0.095 0.000 0.849 145 P CB -0.022 31.718 31.700 0.068 0.000 0.787 146 D N -0.453 119.998 120.400 0.086 0.000 2.218 146 D HA -0.198 4.443 4.640 0.001 0.000 0.204 146 D C 1.337 177.702 176.300 0.109 0.000 0.976 146 D CA 1.103 55.156 54.000 0.089 0.000 0.853 146 D CB -0.377 40.458 40.800 0.060 0.000 0.939 146 D HN 0.179 nan 8.370 nan 0.000 0.481 147 K N 0.723 121.184 120.400 0.102 0.000 2.103 147 K HA -0.001 4.319 4.320 0.001 0.000 0.204 147 K C 2.500 179.195 176.600 0.158 0.000 1.052 147 K CA 0.339 56.690 56.287 0.106 0.000 0.945 147 K CB -0.225 32.318 32.500 0.071 0.000 0.722 147 K HN 0.166 nan 8.250 nan 0.000 0.443 148 V N 1.637 121.660 119.914 0.182 0.000 2.427 148 V HA -0.198 3.923 4.120 0.001 0.000 0.248 148 V C 2.205 178.477 176.094 0.297 0.000 1.051 148 V CA 1.984 64.430 62.300 0.243 0.000 1.048 148 V CB -0.838 31.150 31.823 0.274 0.000 0.666 148 V HN 0.333 nan 8.190 nan 0.000 0.456 149 T N 0.595 115.343 114.554 0.324 0.000 2.746 149 T HA -0.138 4.212 4.350 0.001 0.000 0.267 149 T C 2.096 176.913 174.700 0.195 0.000 1.039 149 T CA 1.588 63.894 62.100 0.345 0.000 1.142 149 T CB -0.414 68.604 68.868 0.249 0.000 0.866 149 T HN 0.569 nan 8.240 nan 0.000 0.444 150 A N 1.130 124.045 122.820 0.159 0.000 1.933 150 A HA -0.024 4.297 4.320 0.001 0.000 0.218 150 A C 1.997 179.647 177.584 0.111 0.000 1.175 150 A CA 1.275 53.380 52.037 0.114 0.000 0.628 150 A CB -0.917 18.147 19.000 0.107 0.000 0.814 150 A HN 0.485 nan 8.150 nan 0.000 0.444 151 F N 1.194 121.151 119.950 0.011 0.000 2.134 151 F HA -0.042 4.485 4.527 0.001 0.000 0.299 151 F C 2.435 178.197 175.800 -0.064 0.000 1.097 151 F CA 1.014 59.001 58.000 -0.022 0.000 1.264 151 F CB -0.620 38.361 39.000 -0.030 0.000 1.001 151 F HN 0.237 nan 8.300 nan 0.000 0.479 152 A N 1.092 123.737 122.820 -0.291 0.000 1.902 152 A HA -0.167 4.154 4.320 0.001 0.000 0.217 152 A C 2.359 179.781 177.584 -0.269 0.000 1.181 152 A CA 1.454 53.228 52.037 -0.439 0.000 0.623 152 A CB -0.615 18.145 19.000 -0.400 0.000 0.818 152 A HN 0.355 nan 8.150 nan 0.000 0.443 153 R N 0.442 120.873 120.500 -0.114 0.000 2.081 153 R HA -0.113 4.228 4.340 0.001 0.000 0.235 153 R C 2.548 178.786 176.300 -0.103 0.000 1.131 153 R CA 1.692 57.755 56.100 -0.061 0.000 0.960 153 R CB -1.190 29.112 30.300 0.002 0.000 0.856 153 R HN 0.736 nan 8.270 nan 0.000 0.436 154 S N 0.719 116.337 115.700 -0.136 0.000 2.469 154 S HA -0.038 4.432 4.470 0.001 0.000 0.238 154 S C 1.926 176.415 174.600 -0.184 0.000 0.998 154 S CA 0.773 58.900 58.200 -0.122 0.000 0.957 154 S CB -0.291 62.865 63.200 -0.073 0.000 0.764 154 S HN 0.262 nan 8.310 nan 0.000 0.514 155 L N 0.549 121.592 121.223 -0.301 0.000 2.592 155 L HA 0.325 4.665 4.340 0.001 0.000 0.227 155 L C 1.822 178.595 176.870 -0.162 0.000 1.127 155 L CA 0.411 55.085 54.840 -0.277 0.000 0.884 155 L CB -0.586 41.216 42.059 -0.428 0.000 1.065 155 L HN 0.616 nan 8.230 nan 0.000 0.457 156 G N 0.187 108.913 108.800 -0.123 0.000 2.141 156 G HA2 -0.240 3.720 3.960 0.001 0.000 0.231 156 G HA3 -0.240 3.720 3.960 0.001 0.000 0.231 156 G C -0.066 174.802 174.900 -0.055 0.000 0.984 156 G CA -0.029 45.028 45.100 -0.072 0.000 0.660 156 G HN 0.333 nan 8.290 nan 0.000 0.525 157 D N 1.269 121.627 120.400 -0.070 0.000 2.396 157 D HA 0.343 4.983 4.640 0.001 0.000 0.225 157 D C 1.419 177.734 176.300 0.024 0.000 1.121 157 D CA -0.049 53.938 54.000 -0.021 0.000 0.853 157 D CB 0.457 41.232 40.800 -0.042 0.000 1.043 157 D HN 0.619 nan 8.370 nan 0.000 0.500 158 E N 1.328 121.549 120.200 0.035 0.000 2.463 158 E HA 0.044 4.394 4.350 0.001 0.000 0.193 158 E C 0.203 176.844 176.600 0.069 0.000 1.041 158 E CA -0.002 56.425 56.400 0.046 0.000 0.879 158 E CB 0.367 30.083 29.700 0.026 0.000 0.997 158 E HN 0.189 nan 8.360 nan 0.000 0.478 159 T N 0.372 114.985 114.554 0.099 0.000 3.045 159 T HA 0.076 4.427 4.350 0.001 0.000 0.239 159 T C 0.231 175.013 174.700 0.138 0.000 1.008 159 T CA -0.383 61.779 62.100 0.103 0.000 1.143 159 T CB -0.276 68.653 68.868 0.103 0.000 0.894 159 T HN 0.269 nan 8.240 nan 0.000 0.451 160 F N 4.833 124.806 119.950 0.037 0.000 2.642 160 F HA 0.137 4.665 4.527 0.001 0.000 0.371 160 F C 0.572 176.397 175.800 0.042 0.000 1.120 160 F CA -0.128 57.902 58.000 0.049 0.000 1.331 160 F CB 0.419 39.447 39.000 0.047 0.000 1.044 160 F HN 0.093 nan 8.300 nan 0.000 0.594 161 R N 6.141 126.260 120.500 -0.634 0.000 2.523 161 R HA 0.570 4.910 4.340 0.001 0.000 0.278 161 R C -2.514 173.460 176.300 -0.544 0.000 1.150 161 R CA -1.136 54.750 56.100 -0.357 0.000 0.987 161 R CB 0.976 31.195 30.300 -0.135 0.000 1.232 161 R HN 0.657 nan 8.270 nan 0.000 0.424 162 L N 2.967 124.029 121.223 -0.269 0.000 2.287 162 L HA 0.464 4.805 4.340 0.001 0.000 0.287 162 L C -0.367 176.486 176.870 -0.029 0.000 1.022 162 L CA 0.141 54.900 54.840 -0.135 0.000 0.814 162 L CB 1.619 43.742 42.059 0.106 0.000 1.217 162 L HN 0.828 nan 8.230 nan 0.000 0.420 163 D N 3.315 123.689 120.400 -0.043 0.000 2.473 163 D HA 0.170 4.810 4.640 0.001 0.000 0.230 163 D C 0.169 176.469 176.300 -0.000 0.000 1.097 163 D CA 0.248 54.238 54.000 -0.017 0.000 0.861 163 D CB 1.028 41.808 40.800 -0.033 0.000 1.114 163 D HN 0.433 nan 8.370 nan 0.000 0.500 164 R N 0.085 120.585 120.500 0.000 0.000 2.905 164 R HA 0.438 4.778 4.340 0.001 0.000 0.260 164 R C 0.143 176.457 176.300 0.024 0.000 1.086 164 R CA -0.619 55.488 56.100 0.011 0.000 0.978 164 R CB 1.126 31.428 30.300 0.003 0.000 1.215 164 R HN -0.105 nan 8.270 nan 0.000 0.480 165 T N -1.855 112.715 114.554 0.027 0.000 2.867 165 T HA 0.733 5.084 4.350 0.001 0.000 0.286 165 T C 0.235 174.955 174.700 0.033 0.000 1.022 165 T CA -0.794 61.327 62.100 0.035 0.000 0.933 165 T CB 0.870 69.758 68.868 0.033 0.000 1.280 165 T HN 0.568 nan 8.240 nan 0.000 0.566 166 A N 1.558 124.401 122.820 0.039 0.000 2.304 166 A HA 0.621 4.942 4.320 0.001 0.000 0.301 166 A C -1.525 176.082 177.584 0.038 0.000 1.132 166 A CA -1.779 50.282 52.037 0.041 0.000 0.819 166 A CB 0.332 19.363 19.000 0.053 0.000 1.094 166 A HN 0.779 nan 8.150 nan 0.000 0.492 167 P HA 0.018 nan 4.420 nan 0.000 0.267 167 P C 1.002 178.317 177.300 0.025 0.000 1.289 167 P CA 0.830 63.951 63.100 0.036 0.000 0.866 167 P CB 0.067 31.792 31.700 0.041 0.000 1.309 168 T N -0.669 113.898 114.554 0.022 0.000 2.977 168 T HA -0.147 4.203 4.350 0.001 0.000 0.271 168 T C 1.665 176.370 174.700 0.009 0.000 1.105 168 T CA 0.982 63.092 62.100 0.016 0.000 1.116 168 T CB -1.256 67.620 68.868 0.013 0.000 0.878 168 T HN 0.106 nan 8.240 nan 0.000 0.509 169 L N -0.605 120.623 121.223 0.009 0.000 2.622 169 L HA 0.343 4.683 4.340 0.001 0.000 0.233 169 L C 1.206 178.071 176.870 -0.010 0.000 1.156 169 L CA 0.900 55.738 54.840 -0.004 0.000 0.866 169 L CB -0.883 41.177 42.059 0.002 0.000 0.980 169 L HN 0.080 nan 8.230 nan 0.000 0.448 170 N N -0.151 118.550 118.700 0.002 0.000 2.214 170 N HA 0.022 4.762 4.740 0.001 0.000 0.214 170 N C 1.322 176.845 175.510 0.021 0.000 1.132 170 N CA 0.883 53.935 53.050 0.003 0.000 0.856 170 N CB 0.294 38.785 38.487 0.007 0.000 1.020 170 N HN 0.625 nan 8.380 nan 0.000 0.509 171 T N -1.435 113.134 114.554 0.025 0.000 2.915 171 T HA -0.016 4.335 4.350 0.001 0.000 0.269 171 T C 1.282 176.042 174.700 0.099 0.000 1.071 171 T CA 0.804 62.942 62.100 0.064 0.000 1.132 171 T CB -0.204 68.694 68.868 0.050 0.000 0.878 171 T HN 0.203 nan 8.240 nan 0.000 0.479 172 A N 0.918 123.747 122.820 0.015 0.000 2.596 172 A HA -0.137 4.184 4.320 0.001 0.000 0.300 172 A C 0.347 177.812 177.584 -0.198 0.000 1.495 172 A CA 0.564 52.573 52.037 -0.047 0.000 0.769 172 A CB -2.649 16.354 19.000 0.005 0.000 1.047 172 A HN 0.763 nan 8.150 nan 0.000 0.436 173 I N 0.470 120.904 120.570 -0.227 0.000 2.533 173 I HA 0.170 4.341 4.170 0.001 0.000 0.284 173 I C -1.692 174.135 176.117 -0.483 0.000 1.109 173 I CA -1.825 59.196 61.300 -0.464 0.000 1.412 173 I CB 0.556 38.446 38.000 -0.183 0.000 1.396 173 I HN 0.153 nan 8.210 nan 0.000 0.543 174 P HA -0.012 nan 4.420 nan 0.000 0.262 174 P C 0.824 177.963 177.300 -0.267 0.000 1.182 174 P CA 0.766 63.614 63.100 -0.421 0.000 0.761 174 P CB 0.507 31.969 31.700 -0.396 0.000 0.795 175 G N 2.090 110.755 108.800 -0.225 0.000 2.184 175 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 175 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 175 G C 0.210 175.027 174.900 -0.138 0.000 0.975 175 G CA 0.068 45.069 45.100 -0.166 0.000 0.642 175 G HN 0.637 nan 8.290 nan 0.000 0.536 176 D N 1.155 121.465 120.400 -0.151 0.000 2.343 176 D HA 0.374 5.014 4.640 0.001 0.000 0.255 176 D C 0.044 176.280 176.300 -0.106 0.000 1.187 176 D CA -1.499 52.431 54.000 -0.116 0.000 0.875 176 D CB 1.406 42.136 40.800 -0.117 0.000 1.136 176 D HN 0.212 nan 8.370 nan 0.000 0.469 177 P HA -0.039 nan 4.420 nan 0.000 0.229 177 P C 0.106 177.356 177.300 -0.082 0.000 1.160 177 P CA 0.157 63.211 63.100 -0.078 0.000 0.777 177 P CB 0.454 32.118 31.700 -0.061 0.000 0.814 178 R N 1.861 122.315 120.500 -0.078 0.000 2.585 178 R HA 0.011 4.351 4.340 0.001 0.000 0.275 178 R C 0.229 176.467 176.300 -0.103 0.000 1.018 178 R CA 0.233 56.285 56.100 -0.080 0.000 1.072 178 R CB -0.446 29.818 30.300 -0.060 0.000 0.953 178 R HN 0.168 nan 8.270 nan 0.000 0.419 179 D N 0.777 121.097 120.400 -0.135 0.000 2.697 179 D HA -0.166 4.474 4.640 0.001 0.000 0.238 179 D C -0.070 176.118 176.300 -0.188 0.000 1.152 179 D CA 1.687 55.579 54.000 -0.181 0.000 0.666 179 D CB -0.877 39.854 40.800 -0.115 0.000 1.037 179 D HN 0.750 nan 8.370 nan 0.000 0.423 180 T N -3.744 110.693 114.554 -0.194 0.000 2.888 180 T HA 0.789 5.139 4.350 0.001 0.000 0.288 180 T C 0.039 174.676 174.700 -0.106 0.000 1.063 180 T CA -0.384 61.645 62.100 -0.118 0.000 1.010 180 T CB 3.654 72.482 68.868 -0.066 0.000 1.214 180 T HN 0.099 nan 8.240 nan 0.000 0.533 181 T N -0.270 114.311 114.554 0.044 0.000 2.658 181 T HA 0.620 4.971 4.350 0.001 0.000 0.305 181 T C -1.284 173.558 174.700 0.236 0.000 1.551 181 T CA -0.094 62.083 62.100 0.128 0.000 0.985 181 T CB 1.076 70.064 68.868 0.200 0.000 1.731 181 T HN 1.318 nan 8.240 nan 0.000 0.486 182 T N 0.171 114.858 114.554 0.221 0.000 2.940 182 T HA 0.635 4.985 4.350 0.001 0.000 0.288 182 T C -2.190 172.610 174.700 0.167 0.000 1.033 182 T CA -1.726 60.518 62.100 0.241 0.000 1.033 182 T CB 1.426 70.390 68.868 0.160 0.000 1.079 182 T HN 0.285 nan 8.240 nan 0.000 0.496 183 P HA -0.037 nan 4.420 nan 0.000 0.215 183 P C 1.719 178.974 177.300 -0.074 0.000 1.157 183 P CA 0.296 63.322 63.100 -0.124 0.000 0.863 183 P CB -0.015 31.582 31.700 -0.170 0.000 0.787 184 L N -0.323 120.894 121.223 -0.011 0.000 2.046 184 L HA -0.115 4.225 4.340 0.001 0.000 0.208 184 L C 2.204 179.075 176.870 0.001 0.000 1.077 184 L CA 2.111 56.945 54.840 -0.010 0.000 0.747 184 L CB -1.539 40.526 42.059 0.010 0.000 0.896 184 L HN -0.124 nan 8.230 nan 0.000 0.432 185 A N -0.834 122.008 122.820 0.036 0.000 1.877 185 A HA -0.267 4.054 4.320 0.001 0.000 0.216 185 A C 2.329 179.943 177.584 0.051 0.000 1.186 185 A CA 2.264 54.332 52.037 0.052 0.000 0.620 185 A CB -0.743 18.313 19.000 0.093 0.000 0.822 185 A HN 0.528 nan 8.150 nan 0.000 0.443 186 M N 0.076 119.716 119.600 0.066 0.000 2.229 186 M HA 0.030 4.510 4.480 0.001 0.000 0.264 186 M C 2.067 178.360 176.300 -0.011 0.000 1.063 186 M CA 1.408 56.747 55.300 0.064 0.000 1.114 186 M CB -0.631 32.027 32.600 0.096 0.000 1.387 186 M HN 0.391 nan 8.290 nan 0.000 0.420 187 A N -0.590 122.198 122.820 -0.053 0.000 1.898 187 A HA -0.200 4.121 4.320 0.001 0.000 0.216 187 A C 2.053 179.602 177.584 -0.057 0.000 1.181 187 A CA 1.713 53.704 52.037 -0.077 0.000 0.620 187 A CB -0.704 18.240 19.000 -0.094 0.000 0.819 187 A HN 0.659 nan 8.150 nan 0.000 0.442 188 Q N -0.932 118.844 119.800 -0.039 0.000 2.084 188 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 188 Q C 2.149 178.126 176.000 -0.038 0.000 0.978 188 Q CA 1.967 57.748 55.803 -0.037 0.000 0.844 188 Q CB -0.410 28.314 28.738 -0.024 0.000 0.898 188 Q HN 0.636 nan 8.270 nan 0.000 0.426 189 T N 1.268 115.804 114.554 -0.030 0.000 2.857 189 T HA -0.091 4.259 4.350 0.001 0.000 0.266 189 T C 1.699 176.381 174.700 -0.030 0.000 1.048 189 T CA 0.679 62.754 62.100 -0.041 0.000 1.139 189 T CB -0.154 68.685 68.868 -0.047 0.000 0.874 189 T HN 0.097 nan 8.240 nan 0.000 0.455 190 L N 1.540 122.751 121.223 -0.019 0.000 2.141 190 L HA 0.067 4.408 4.340 0.001 0.000 0.209 190 L C 2.274 179.126 176.870 -0.029 0.000 1.094 190 L CA 1.742 56.576 54.840 -0.011 0.000 0.763 190 L CB -0.483 41.565 42.059 -0.018 0.000 0.908 190 L HN 0.085 nan 8.230 nan 0.000 0.437 191 K N -0.788 119.581 120.400 -0.052 0.000 2.025 191 K HA -0.174 4.147 4.320 0.001 0.000 0.207 191 K C 1.839 178.415 176.600 -0.040 0.000 1.049 191 K CA 1.511 57.759 56.287 -0.065 0.000 0.933 191 K CB -0.110 32.345 32.500 -0.075 0.000 0.714 191 K HN 0.391 nan 8.250 nan 0.000 0.438 192 N N 1.171 119.850 118.700 -0.034 0.000 2.166 192 N HA -0.155 4.586 4.740 0.001 0.000 0.186 192 N C 1.964 177.471 175.510 -0.005 0.000 1.019 192 N CA 1.107 54.141 53.050 -0.026 0.000 0.856 192 N CB -0.223 38.239 38.487 -0.042 0.000 0.993 192 N HN 0.229 nan 8.380 nan 0.000 0.426 193 L N 0.467 121.695 121.223 0.007 0.000 2.056 193 L HA -0.108 4.233 4.340 0.001 0.000 0.207 193 L C 2.427 179.330 176.870 0.054 0.000 1.078 193 L CA 1.551 56.418 54.840 0.045 0.000 0.749 193 L CB -0.592 41.508 42.059 0.068 0.000 0.901 193 L HN 0.328 nan 8.230 nan 0.000 0.433 194 T N -3.923 110.658 114.554 0.045 0.000 3.040 194 T HA 0.134 4.485 4.350 0.001 0.000 0.252 194 T C 1.387 176.130 174.700 0.072 0.000 1.064 194 T CA 0.254 62.398 62.100 0.074 0.000 1.110 194 T CB 0.175 69.094 68.868 0.086 0.000 0.921 194 T HN 0.211 nan 8.240 nan 0.000 0.480 195 L N -0.089 121.148 121.223 0.024 0.000 3.086 195 L HA 0.556 4.896 4.340 0.001 0.000 0.274 195 L C 1.322 178.195 176.870 0.006 0.000 1.184 195 L CA -0.321 54.530 54.840 0.019 0.000 1.002 195 L CB 0.787 42.828 42.059 -0.030 0.000 1.383 195 L HN 0.421 nan 8.230 nan 0.000 0.582 196 G N -0.246 108.556 108.800 0.002 0.000 3.211 196 G HA2 0.238 4.198 3.960 0.001 0.000 0.167 196 G HA3 0.238 4.198 3.960 0.001 0.000 0.167 196 G C 0.251 175.152 174.900 0.002 0.000 1.212 196 G CA -0.294 44.804 45.100 -0.003 0.000 0.928 196 G HN -0.085 nan 8.290 nan 0.000 0.607 197 K N 0.186 120.583 120.400 -0.004 0.000 2.362 197 K HA 0.130 4.450 4.320 0.001 0.000 0.200 197 K C 2.501 179.104 176.600 0.004 0.000 1.046 197 K CA 0.938 57.224 56.287 -0.002 0.000 0.952 197 K CB -0.064 32.429 32.500 -0.010 0.000 0.753 197 K HN 0.332 nan 8.250 nan 0.000 0.466 198 A N 1.437 124.259 122.820 0.004 0.000 1.873 198 A HA -0.117 4.203 4.320 0.001 0.000 0.218 198 A C 0.997 178.620 177.584 0.065 0.000 1.193 198 A CA 1.273 53.321 52.037 0.018 0.000 0.629 198 A CB -0.350 18.660 19.000 0.017 0.000 0.826 198 A HN 0.183 nan 8.150 nan 0.000 0.447 199 L N -2.345 118.914 121.223 0.060 0.000 2.323 199 L HA 0.655 4.995 4.340 0.001 0.000 0.265 199 L C 0.421 177.309 176.870 0.031 0.000 1.012 199 L CA -0.862 54.015 54.840 0.061 0.000 0.820 199 L CB 1.843 43.941 42.059 0.065 0.000 1.334 199 L HN 0.259 nan 8.230 nan 0.000 0.427 200 A N 0.589 123.422 122.820 0.022 0.000 2.466 200 A HA 0.092 4.413 4.320 0.001 0.000 0.238 200 A C 1.067 178.648 177.584 -0.005 0.000 1.074 200 A CA -0.035 52.006 52.037 0.006 0.000 0.774 200 A CB 0.392 19.392 19.000 0.000 0.000 1.015 200 A HN 0.870 nan 8.150 nan 0.000 0.498 201 E N 0.978 121.173 120.200 -0.009 0.000 2.086 201 E HA -0.185 4.165 4.350 0.001 0.000 0.200 201 E C 1.843 178.423 176.600 -0.034 0.000 1.012 201 E CA 2.754 59.144 56.400 -0.017 0.000 0.812 201 E CB -0.617 29.074 29.700 -0.016 0.000 0.743 201 E HN 0.752 nan 8.360 nan 0.000 0.453 202 T N 0.292 114.821 114.554 -0.042 0.000 2.746 202 T HA -0.153 4.197 4.350 0.001 0.000 0.267 202 T C 1.757 176.402 174.700 -0.092 0.000 1.039 202 T CA 1.521 63.583 62.100 -0.065 0.000 1.142 202 T CB -0.262 68.570 68.868 -0.060 0.000 0.866 202 T HN 0.164 nan 8.240 nan 0.000 0.444 203 Q N 0.779 120.535 119.800 -0.074 0.000 2.046 203 Q HA 0.042 4.382 4.340 0.001 0.000 0.200 203 Q C 2.334 178.281 176.000 -0.088 0.000 0.975 203 Q CA 1.272 57.021 55.803 -0.090 0.000 0.836 203 Q CB -0.319 28.395 28.738 -0.041 0.000 0.896 203 Q HN 0.433 nan 8.270 nan 0.000 0.428 204 R N 0.108 120.584 120.500 -0.040 0.000 2.091 204 R HA -0.158 4.183 4.340 0.001 0.000 0.238 204 R C 1.978 178.255 176.300 -0.039 0.000 1.136 204 R CA 1.521 57.613 56.100 -0.013 0.000 0.959 204 R CB -0.360 29.945 30.300 0.009 0.000 0.856 204 R HN 0.285 nan 8.270 nan 0.000 0.437 205 A N 0.247 123.026 122.820 -0.069 0.000 1.969 205 A HA -0.205 4.115 4.320 0.001 0.000 0.218 205 A C 2.048 179.528 177.584 -0.174 0.000 1.169 205 A CA 1.475 53.456 52.037 -0.094 0.000 0.635 205 A CB -0.476 18.468 19.000 -0.093 0.000 0.810 205 A HN 0.479 nan 8.150 nan 0.000 0.445 206 Q N -0.457 119.186 119.800 -0.262 0.000 2.046 206 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 206 Q C 1.856 177.508 176.000 -0.580 0.000 0.975 206 Q CA 1.722 57.214 55.803 -0.518 0.000 0.836 206 Q CB -0.559 27.804 28.738 -0.624 0.000 0.896 206 Q HN 0.476 nan 8.270 nan 0.000 0.428 207 L N -0.394 120.658 121.223 -0.285 0.000 2.012 207 L HA -0.136 4.204 4.340 0.001 0.000 0.210 207 L C 2.160 179.075 176.870 0.074 0.000 1.073 207 L CA 1.722 56.562 54.840 -0.001 0.000 0.748 207 L CB -0.900 41.213 42.059 0.090 0.000 0.891 207 L HN 0.183 nan 8.230 nan 0.000 0.431 208 V N -0.673 119.262 119.914 0.034 0.000 2.332 208 V HA -0.326 3.794 4.120 0.001 0.000 0.248 208 V C 2.485 178.604 176.094 0.041 0.000 1.055 208 V CA 2.240 64.595 62.300 0.092 0.000 1.038 208 V CB -1.062 30.809 31.823 0.080 0.000 0.651 208 V HN 0.573 nan 8.190 nan 0.000 0.450 209 T N -1.388 113.129 114.554 -0.061 0.000 2.746 209 T HA -0.204 4.146 4.350 0.001 0.000 0.267 209 T C 1.568 176.324 174.700 0.093 0.000 1.039 209 T CA 1.557 63.622 62.100 -0.058 0.000 1.142 209 T CB -0.305 68.464 68.868 -0.164 0.000 0.866 209 T HN 0.513 nan 8.240 nan 0.000 0.444 210 W N 1.407 122.722 121.300 0.025 0.000 2.355 210 W HA 0.107 4.767 4.660 0.001 0.000 0.309 210 W C 2.113 178.654 176.519 0.036 0.000 1.206 210 W CA 0.185 57.549 57.345 0.032 0.000 1.284 210 W CB -1.342 28.141 29.460 0.039 0.000 1.145 210 W HN 0.281 nan 8.180 nan 0.000 0.502 211 L N 0.199 121.597 121.223 0.292 0.000 2.046 211 L HA -0.227 4.114 4.340 0.001 0.000 0.208 211 L C 2.392 179.357 176.870 0.159 0.000 1.077 211 L CA 1.468 56.431 54.840 0.205 0.000 0.747 211 L CB -0.897 41.289 42.059 0.212 0.000 0.896 211 L HN -0.087 nan 8.230 nan 0.000 0.432 212 K N -0.072 120.412 120.400 0.140 0.000 2.209 212 K HA -0.091 4.230 4.320 0.001 0.000 0.204 212 K C 1.782 178.423 176.600 0.068 0.000 1.048 212 K CA 1.149 57.491 56.287 0.091 0.000 0.940 212 K CB -0.300 32.203 32.500 0.005 0.000 0.729 212 K HN 0.385 nan 8.250 nan 0.000 0.451 213 G N 1.090 109.940 108.800 0.083 0.000 3.181 213 G HA2 -0.104 3.857 3.960 0.001 0.000 0.219 213 G HA3 -0.104 3.857 3.960 0.001 0.000 0.219 213 G C 0.105 175.006 174.900 0.001 0.000 1.182 213 G CA -0.396 44.738 45.100 0.056 0.000 0.791 213 G HN 0.166 nan 8.290 nan 0.000 0.537 214 N N 0.769 119.474 118.700 0.009 0.000 2.458 214 N HA 0.091 4.831 4.740 0.001 0.000 0.258 214 N C 1.577 177.028 175.510 -0.098 0.000 1.219 214 N CA 0.970 53.988 53.050 -0.053 0.000 0.902 214 N CB 1.093 39.581 38.487 0.003 0.000 1.076 214 N HN 0.032 nan 8.380 nan 0.000 0.455 215 T N -2.042 112.388 114.554 -0.206 0.000 3.023 215 T HA 0.012 4.363 4.350 0.001 0.000 0.253 215 T C 1.175 175.819 174.700 -0.094 0.000 1.038 215 T CA 0.570 62.564 62.100 -0.177 0.000 0.962 215 T CB -0.499 68.177 68.868 -0.320 0.000 1.018 215 T HN 0.527 nan 8.240 nan 0.000 0.521 216 T N -1.521 112.987 114.554 -0.076 0.000 3.144 216 T HA 0.402 4.752 4.350 0.001 0.000 0.249 216 T C 1.382 176.079 174.700 -0.006 0.000 1.089 216 T CA 0.215 62.300 62.100 -0.024 0.000 0.989 216 T CB -0.037 68.823 68.868 -0.013 0.000 0.992 216 T HN 0.400 nan 8.240 nan 0.000 0.540 217 G N 0.221 109.020 108.800 -0.001 0.000 4.250 217 G HA2 0.293 4.254 3.960 0.001 0.000 0.295 217 G HA3 0.293 4.254 3.960 0.001 0.000 0.295 217 G C 0.880 175.789 174.900 0.015 0.000 1.081 217 G CA 0.200 45.307 45.100 0.013 0.000 0.854 217 G HN 0.367 nan 8.290 nan 0.000 0.524 218 S N 0.449 116.155 115.700 0.010 0.000 2.402 218 S HA 0.038 4.508 4.470 0.001 0.000 0.229 218 S C 2.452 177.056 174.600 0.006 0.000 1.021 218 S CA 1.630 59.837 58.200 0.011 0.000 0.974 218 S CB 0.011 63.217 63.200 0.010 0.000 0.800 218 S HN 0.528 nan 8.310 nan 0.000 0.484 219 A N 0.049 122.871 122.820 0.004 0.000 2.251 219 A HA 0.402 4.723 4.320 0.001 0.000 0.209 219 A C 1.696 179.276 177.584 -0.006 0.000 1.187 219 A CA 0.328 52.363 52.037 -0.003 0.000 0.823 219 A CB -0.150 18.849 19.000 -0.002 0.000 0.846 219 A HN 0.474 nan 8.150 nan 0.000 0.486 220 S N -0.569 115.132 115.700 0.002 0.000 3.651 220 S HA 0.298 4.768 4.470 0.001 0.000 0.201 220 S C 1.562 176.161 174.600 -0.002 0.000 1.028 220 S CA 0.007 58.208 58.200 0.002 0.000 1.564 220 S CB -0.415 62.796 63.200 0.018 0.000 0.787 220 S HN 0.333 nan 8.310 nan 0.000 0.627 221 I N 1.691 122.265 120.570 0.007 0.000 2.145 221 I HA -0.282 3.889 4.170 0.001 0.000 0.244 221 I C 2.666 178.793 176.117 0.016 0.000 1.075 221 I CA 1.509 62.813 61.300 0.007 0.000 1.332 221 I CB -0.425 37.584 38.000 0.015 0.000 1.033 221 I HN 0.368 nan 8.210 nan 0.000 0.410 222 R N 0.626 121.143 120.500 0.029 0.000 2.117 222 R HA -0.179 4.161 4.340 0.001 0.000 0.243 222 R C 2.344 178.646 176.300 0.004 0.000 1.143 222 R CA 1.538 57.659 56.100 0.036 0.000 0.968 222 R CB -0.513 29.812 30.300 0.043 0.000 0.863 222 R HN 0.407 nan 8.270 nan 0.000 0.444 223 A N 0.341 123.157 122.820 -0.007 0.000 2.121 223 A HA -0.032 4.288 4.320 0.001 0.000 0.218 223 A C 1.968 179.527 177.584 -0.043 0.000 1.154 223 A CA 1.471 53.494 52.037 -0.024 0.000 0.679 223 A CB -0.356 18.631 19.000 -0.022 0.000 0.795 223 A HN 0.457 nan 8.150 nan 0.000 0.458 224 G N -1.043 107.731 108.800 -0.044 0.000 3.233 224 G HA2 0.458 4.419 3.960 0.001 0.000 0.234 224 G HA3 0.458 4.419 3.960 0.001 0.000 0.234 224 G C 0.212 175.053 174.900 -0.099 0.000 1.137 224 G CA -0.197 44.866 45.100 -0.061 0.000 0.763 224 G HN 0.345 nan 8.290 nan 0.000 0.549 225 L N -0.318 120.831 121.223 -0.124 0.000 2.303 225 L HA 0.480 4.820 4.340 0.001 0.000 0.266 225 L C -2.402 174.241 176.870 -0.379 0.000 1.011 225 L CA -2.465 52.210 54.840 -0.275 0.000 0.818 225 L CB 1.793 43.783 42.059 -0.115 0.000 1.326 225 L HN -0.240 nan 8.230 nan 0.000 0.435 226 P HA 0.028 nan 4.420 nan 0.000 0.264 226 P C 0.024 177.141 177.300 -0.304 0.000 1.183 226 P CA -0.201 62.544 63.100 -0.592 0.000 0.763 226 P CB 0.473 31.567 31.700 -1.010 0.000 0.807 227 K N 1.358 121.673 120.400 -0.141 0.000 2.211 227 K HA -0.117 4.203 4.320 0.001 0.000 0.204 227 K C 1.719 178.344 176.600 0.041 0.000 1.047 227 K CA 1.914 58.180 56.287 -0.034 0.000 0.935 227 K CB -0.730 31.758 32.500 -0.020 0.000 0.728 227 K HN 0.598 nan 8.250 nan 0.000 0.452 228 S N -0.827 114.916 115.700 0.072 0.000 2.470 228 S HA -0.048 4.423 4.470 0.001 0.000 0.225 228 S C 0.482 175.282 174.600 0.335 0.000 1.006 228 S CA -0.420 57.887 58.200 0.178 0.000 0.934 228 S CB -0.290 63.022 63.200 0.186 0.000 0.778 228 S HN 0.146 nan 8.310 nan 0.000 0.517 229 W N 2.492 123.833 121.300 0.069 0.000 2.223 229 W HA 0.403 5.064 4.660 0.001 0.000 0.334 229 W C -0.029 176.557 176.519 0.112 0.000 1.334 229 W CA -1.621 55.783 57.345 0.099 0.000 1.246 229 W CB -0.026 29.491 29.460 0.095 0.000 1.184 229 W HN -0.113 nan 8.180 nan 0.000 0.563 230 V N 4.946 125.058 119.914 0.329 0.000 2.498 230 V HA 0.400 4.520 4.120 0.001 0.000 0.279 230 V C 0.081 176.422 176.094 0.410 0.000 1.048 230 V CA -0.752 61.702 62.300 0.256 0.000 0.967 230 V CB 0.887 32.766 31.823 0.093 0.000 0.988 230 V HN 0.248 nan 8.190 nan 0.000 0.473 231 V N 3.268 123.375 119.914 0.322 0.000 2.841 231 V HA 0.837 4.957 4.120 0.001 0.000 0.310 231 V C 0.323 176.597 176.094 0.301 0.000 1.090 231 V CA -0.418 62.088 62.300 0.344 0.000 0.930 231 V CB 2.214 34.174 31.823 0.229 0.000 1.014 231 V HN 0.967 nan 8.190 nan 0.000 0.425 232 G N 2.704 111.721 108.800 0.360 0.000 2.544 232 G HA2 0.767 4.727 3.960 0.001 0.000 0.313 232 G HA3 0.767 4.727 3.960 0.001 0.000 0.313 232 G C -1.490 173.515 174.900 0.175 0.000 1.316 232 G CA -0.279 44.986 45.100 0.274 0.000 0.944 232 G HN 0.778 nan 8.290 nan 0.000 0.489 233 D N 0.295 120.772 120.400 0.129 0.000 2.643 233 D HA 0.578 5.219 4.640 0.001 0.000 0.283 233 D C -1.401 174.951 176.300 0.087 0.000 1.242 233 D CA -0.895 53.161 54.000 0.094 0.000 0.863 233 D CB 2.474 43.319 40.800 0.074 0.000 1.382 233 D HN 0.298 nan 8.370 nan 0.000 0.444 234 K N 0.611 121.061 120.400 0.083 0.000 2.601 234 K HA 0.397 4.717 4.320 0.001 0.000 0.249 234 K C -0.740 175.913 176.600 0.088 0.000 0.966 234 K CA -0.295 56.042 56.287 0.083 0.000 0.827 234 K CB 1.365 33.925 32.500 0.100 0.000 1.178 234 K HN 0.610 nan 8.250 nan 0.000 0.437 235 T N -0.172 114.422 114.554 0.068 0.000 2.810 235 T HA 0.862 5.213 4.350 0.001 0.000 0.277 235 T C 0.368 175.107 174.700 0.066 0.000 0.973 235 T CA -0.552 61.590 62.100 0.069 0.000 0.949 235 T CB 1.490 70.382 68.868 0.040 0.000 1.075 235 T HN 0.592 nan 8.240 nan 0.000 0.537 236 G N -0.392 108.443 108.800 0.057 0.000 2.742 236 G HA2 0.562 4.523 3.960 0.001 0.000 0.296 236 G HA3 0.562 4.523 3.960 0.001 0.000 0.296 236 G C -1.209 173.701 174.900 0.016 0.000 1.436 236 G CA -0.719 44.398 45.100 0.028 0.000 0.928 236 G HN 1.306 nan 8.290 nan 0.000 0.520 237 S N -0.457 115.239 115.700 -0.006 0.000 2.592 237 S HA 0.881 5.352 4.470 0.001 0.000 0.275 237 S C -0.174 174.421 174.600 -0.008 0.000 1.169 237 S CA -0.171 58.028 58.200 -0.001 0.000 0.958 237 S CB 1.632 64.823 63.200 -0.016 0.000 1.095 237 S HN 1.920 nan 8.310 nan 0.000 0.471 241 Y N 0.515 120.794 120.300 -0.035 0.000 3.929 241 Y HA -0.111 4.439 4.550 0.001 0.000 0.225 241 Y C 1.252 177.119 175.900 -0.055 0.000 1.200 241 Y CA 1.250 59.319 58.100 -0.050 0.000 1.791 241 Y CB -1.724 36.694 38.460 -0.069 0.000 1.561 241 Y HN 0.813 nan 8.280 nan 0.000 0.657 242 G N 0.314 109.139 108.800 0.041 0.000 2.379 242 G HA2 -0.329 3.631 3.960 0.001 0.000 0.297 242 G HA3 -0.329 3.631 3.960 0.001 0.000 0.297 242 G C 0.233 175.181 174.900 0.080 0.000 1.004 242 G CA 0.640 45.776 45.100 0.060 0.000 0.921 242 G HN 0.570 nan 8.290 nan 0.000 0.511 243 T N 1.358 115.955 114.554 0.072 0.000 2.799 243 T HA 0.464 4.815 4.350 0.001 0.000 0.296 243 T C 0.523 175.282 174.700 0.099 0.000 0.947 243 T CA 0.844 62.982 62.100 0.063 0.000 1.141 243 T CB 0.886 69.776 68.868 0.036 0.000 0.891 243 T HN 0.329 nan 8.240 nan 0.000 0.533 244 T N 5.490 120.152 114.554 0.181 0.000 2.847 244 T HA 0.482 4.832 4.350 0.001 0.000 0.291 244 T C -0.299 174.520 174.700 0.199 0.000 0.998 244 T CA -1.040 61.171 62.100 0.185 0.000 0.967 244 T CB 0.791 69.805 68.868 0.243 0.000 0.954 244 T HN 0.419 nan 8.240 nan 0.000 0.441 245 N N 1.992 120.780 118.700 0.148 0.000 2.380 245 N HA 0.770 5.511 4.740 0.001 0.000 0.290 245 N C -1.481 174.155 175.510 0.210 0.000 1.236 245 N CA -0.719 52.480 53.050 0.247 0.000 0.780 245 N CB 2.139 40.716 38.487 0.150 0.000 1.438 245 N HN 0.614 nan 8.380 nan 0.000 0.491 246 D N 0.136 120.686 120.400 0.250 0.000 2.746 246 D HA 0.362 5.003 4.640 0.001 0.000 0.211 246 D C -1.373 174.962 176.300 0.058 0.000 1.242 246 D CA -0.453 53.626 54.000 0.131 0.000 0.790 246 D CB 1.034 41.876 40.800 0.071 0.000 1.744 246 D HN 0.497 nan 8.370 nan 0.000 0.520 247 I N 0.025 120.628 120.570 0.054 0.000 2.545 247 I HA 1.010 5.181 4.170 0.001 0.000 0.292 247 I C -1.074 175.046 176.117 0.004 0.000 1.040 247 I CA -0.731 60.558 61.300 -0.019 0.000 1.068 247 I CB 1.929 39.932 38.000 0.004 0.000 1.251 247 I HN 0.439 nan 8.210 nan 0.000 0.424 248 A N 4.810 127.610 122.820 -0.033 0.000 2.609 248 A HA 0.809 5.130 4.320 0.001 0.000 0.291 248 A C -1.567 175.962 177.584 -0.091 0.000 1.096 248 A CA -0.648 51.377 52.037 -0.019 0.000 0.684 248 A CB 1.996 21.002 19.000 0.011 0.000 1.282 248 A HN 0.561 nan 8.150 nan 0.000 0.412 249 V N 1.554 121.399 119.914 -0.114 0.000 2.417 249 V HA 0.492 4.612 4.120 0.001 0.000 0.291 249 V C -0.569 175.271 176.094 -0.423 0.000 1.024 249 V CA -0.143 61.935 62.300 -0.370 0.000 0.861 249 V CB 1.193 32.721 31.823 -0.492 0.000 0.985 249 V HN 0.645 nan 8.190 nan 0.000 0.436 250 I N 4.058 124.326 120.570 -0.504 0.000 2.433 250 I HA 0.400 4.570 4.170 0.001 0.000 0.292 250 I C -0.766 175.067 176.117 -0.474 0.000 1.001 250 I CA -0.368 60.763 61.300 -0.281 0.000 1.119 250 I CB 1.820 39.749 38.000 -0.117 0.000 1.289 250 I HN 0.521 nan 8.210 nan 0.000 0.438 251 W N 7.297 128.498 121.300 -0.166 0.000 2.322 251 W HA 0.348 5.009 4.660 0.001 0.000 0.321 251 W C -2.561 173.712 176.519 -0.410 0.000 0.991 251 W CA -1.554 55.655 57.345 -0.227 0.000 1.448 251 W CB 1.280 30.669 29.460 -0.118 0.000 1.239 251 W HN 0.170 nan 8.180 nan 0.000 0.399 255 N N 0.810 119.447 118.700 -0.104 0.000 2.377 255 N HA 0.149 4.889 4.740 0.001 0.000 0.259 255 N C -0.572 174.620 175.510 -0.530 0.000 1.332 255 N CA 0.135 53.028 53.050 -0.262 0.000 0.877 255 N CB 1.126 39.441 38.487 -0.286 0.000 1.299 255 N HN 0.137 nan 8.380 nan 0.000 0.501 256 H N -0.249 118.787 119.070 -0.057 0.000 3.008 256 H HA 0.473 5.029 4.556 0.001 0.000 0.354 256 H C -0.370 174.910 175.328 -0.082 0.000 1.252 256 H CA -0.790 55.227 56.048 -0.050 0.000 1.117 256 H CB 1.877 31.623 29.762 -0.027 0.000 1.857 256 H HN 0.065 nan 8.280 nan 0.000 0.547 257 A N 2.109 124.978 122.820 0.081 0.000 2.448 257 A HA 0.294 4.614 4.320 0.001 0.000 0.239 257 A C -2.163 175.347 177.584 -0.123 0.000 1.080 257 A CA -0.763 51.267 52.037 -0.012 0.000 0.779 257 A CB -0.612 18.385 19.000 -0.005 0.000 1.026 257 A HN 0.338 nan 8.150 nan 0.000 0.499 258 P HA 0.353 nan 4.420 nan 0.000 0.270 258 P C -0.988 176.073 177.300 -0.399 0.000 1.223 258 P CA 0.161 63.001 63.100 -0.434 0.000 0.785 258 P CB 0.349 31.687 31.700 -0.602 0.000 0.923 259 L N 0.638 121.573 121.223 -0.479 0.000 2.386 259 L HA 0.534 4.874 4.340 0.001 0.000 0.271 259 L C -0.725 175.920 176.870 -0.375 0.000 0.993 259 L CA -1.096 53.490 54.840 -0.424 0.000 0.819 259 L CB 2.201 43.957 42.059 -0.505 0.000 1.294 259 L HN 0.012 nan 8.230 nan 0.000 0.414 260 V N 3.694 123.434 119.914 -0.290 0.000 2.417 260 V HA 0.523 4.644 4.120 0.001 0.000 0.291 260 V C -0.572 175.408 176.094 -0.190 0.000 1.024 260 V CA -0.500 61.660 62.300 -0.234 0.000 0.861 260 V CB 2.012 33.721 31.823 -0.190 0.000 0.985 260 V HN 0.468 nan 8.190 nan 0.000 0.436 261 L N 6.077 127.202 121.223 -0.164 0.000 2.410 261 L HA 0.795 5.136 4.340 0.001 0.000 0.270 261 L C -0.943 175.835 176.870 -0.154 0.000 0.983 261 L CA -0.172 54.580 54.840 -0.145 0.000 0.822 261 L CB 2.222 44.209 42.059 -0.119 0.000 1.285 261 L HN 0.413 nan 8.230 nan 0.000 0.409 262 V N 3.047 122.838 119.914 -0.205 0.000 2.444 262 V HA 0.665 4.785 4.120 0.001 0.000 0.294 262 V C -0.405 175.472 176.094 -0.362 0.000 1.022 262 V CA -0.232 61.863 62.300 -0.342 0.000 0.850 262 V CB 1.992 33.532 31.823 -0.472 0.000 0.992 262 V HN 0.862 nan 8.190 nan 0.000 0.426 263 T N 1.975 116.338 114.554 -0.318 0.000 2.864 263 T HA 0.653 5.004 4.350 0.001 0.000 0.299 263 T C -1.036 173.649 174.700 -0.026 0.000 1.011 263 T CA -0.511 61.483 62.100 -0.178 0.000 0.975 263 T CB 0.534 69.362 68.868 -0.066 0.000 0.962 263 T HN 0.422 nan 8.240 nan 0.000 0.448 264 Y N 2.455 122.645 120.300 -0.183 0.000 2.429 264 Y HA 0.710 5.260 4.550 0.001 0.000 0.342 264 Y C -0.736 175.159 175.900 -0.008 0.000 1.004 264 Y CA -1.660 56.316 58.100 -0.207 0.000 1.075 264 Y CB 2.120 40.214 38.460 -0.610 0.000 1.214 264 Y HN 0.735 nan 8.280 nan 0.000 0.455 265 F N 1.846 121.886 119.950 0.151 0.000 2.581 265 F HA 0.575 5.102 4.527 0.001 0.000 0.311 265 F C -0.954 174.974 175.800 0.213 0.000 1.113 265 F CA -0.401 57.714 58.000 0.192 0.000 0.935 265 F CB 2.236 41.306 39.000 0.115 0.000 1.232 265 F HN 0.353 nan 8.300 nan 0.000 0.445 266 T N 4.376 118.614 114.554 -0.528 0.000 2.894 266 T HA 0.528 4.879 4.350 0.001 0.000 0.309 266 T C -1.472 172.883 174.700 -0.575 0.000 1.208 266 T CA -0.369 61.494 62.100 -0.395 0.000 1.016 266 T CB 1.748 70.561 68.868 -0.091 0.000 1.192 266 T HN 0.768 nan 8.240 nan 0.000 0.491 267 Q N 2.129 121.756 119.800 -0.288 0.000 2.359 267 Q HA 0.415 4.755 4.340 0.001 0.000 0.275 267 Q C -1.830 174.187 176.000 0.029 0.000 1.082 267 Q CA -2.197 53.510 55.803 -0.160 0.000 0.849 267 Q CB 1.928 30.612 28.738 -0.089 0.000 1.377 267 Q HN 0.331 nan 8.270 nan 0.000 0.452 268 P HA -0.149 nan 4.420 nan 0.000 0.219 268 P C -0.488 176.928 177.300 0.192 0.000 1.150 268 P CA 1.153 64.308 63.100 0.092 0.000 0.814 268 P CB 0.268 31.992 31.700 0.039 0.000 0.787 269 E N 0.218 120.481 120.200 0.105 0.000 2.191 269 E HA 0.071 4.422 4.350 0.001 0.000 0.278 269 E C 0.553 176.973 176.600 -0.300 0.000 0.972 269 E CA -0.618 55.772 56.400 -0.017 0.000 0.804 269 E CB 1.360 31.038 29.700 -0.037 0.000 1.110 269 E HN 0.064 nan 8.360 nan 0.000 0.394 270 Q N 2.380 121.779 119.800 -0.670 0.000 2.197 270 Q HA -0.157 4.183 4.340 0.001 0.000 0.207 270 Q C 0.657 176.314 176.000 -0.572 0.000 0.984 270 Q CA 1.564 56.642 55.803 -1.208 0.000 0.869 270 Q CB 0.191 28.442 28.738 -0.810 0.000 0.906 270 Q HN 0.432 nan 8.270 nan 0.000 0.426 271 K N -0.064 120.157 120.400 -0.298 0.000 2.576 271 K HA 0.308 4.629 4.320 0.001 0.000 0.209 271 K C -0.590 175.951 176.600 -0.098 0.000 1.049 271 K CA -0.151 56.036 56.287 -0.168 0.000 1.140 271 K CB 0.924 33.354 32.500 -0.117 0.000 0.871 271 K HN 0.159 nan 8.250 nan 0.000 0.479 272 A N 2.310 125.075 122.820 -0.091 0.000 2.425 272 A HA 0.021 4.342 4.320 0.001 0.000 0.242 272 A C 0.358 177.945 177.584 0.004 0.000 1.077 272 A CA -0.236 51.788 52.037 -0.022 0.000 0.781 272 A CB 0.104 19.108 19.000 0.006 0.000 1.020 272 A HN 0.481 nan 8.150 nan 0.000 0.494 273 E N 1.337 121.556 120.200 0.031 0.000 2.373 273 E HA 0.409 4.759 4.350 0.001 0.000 0.263 273 E C -0.399 176.249 176.600 0.079 0.000 1.073 273 E CA -0.608 55.816 56.400 0.040 0.000 0.894 273 E CB 0.546 30.268 29.700 0.037 0.000 1.008 273 E HN 0.536 nan 8.360 nan 0.000 0.420 274 R N 0.829 121.372 120.500 0.071 0.000 2.679 274 R HA 0.261 4.602 4.340 0.001 0.000 0.269 274 R C -0.054 176.312 176.300 0.111 0.000 1.076 274 R CA -0.280 55.885 56.100 0.108 0.000 1.160 274 R CB 0.631 30.975 30.300 0.073 0.000 1.054 274 R HN 0.445 nan 8.270 nan 0.000 0.507 275 R N 2.238 122.824 120.500 0.144 0.000 2.681 275 R HA 0.174 4.514 4.340 0.001 0.000 0.277 275 R C 0.207 176.493 176.300 -0.023 0.000 1.563 275 R CA -0.194 55.930 56.100 0.041 0.000 1.673 275 R CB 0.592 30.885 30.300 -0.012 0.000 1.258 275 R HN 0.596 nan 8.270 nan 0.000 0.650 276 R N 0.682 121.184 120.500 0.003 0.000 2.159 276 R HA -0.153 4.187 4.340 0.001 0.000 0.237 276 R C 1.226 177.498 176.300 -0.048 0.000 1.131 276 R CA 1.854 57.949 56.100 -0.008 0.000 0.982 276 R CB 0.090 30.392 30.300 0.004 0.000 0.868 276 R HN 0.412 nan 8.270 nan 0.000 0.453 277 D N 0.700 121.063 120.400 -0.062 0.000 2.264 277 D HA -0.155 4.486 4.640 0.001 0.000 0.208 277 D C 1.617 177.841 176.300 -0.125 0.000 0.966 277 D CA 0.851 54.805 54.000 -0.077 0.000 0.864 277 D CB -0.052 40.710 40.800 -0.064 0.000 0.933 277 D HN 0.153 nan 8.370 nan 0.000 0.499 278 I N 0.788 121.237 120.570 -0.201 0.000 2.439 278 I HA -0.098 4.072 4.170 0.001 0.000 0.251 278 I C 2.548 178.529 176.117 -0.227 0.000 1.139 278 I CA 0.408 61.524 61.300 -0.306 0.000 1.438 278 I CB -0.605 36.994 38.000 -0.669 0.000 1.085 278 I HN 0.072 nan 8.210 nan 0.000 0.427 279 L N 0.559 121.688 121.223 -0.156 0.000 2.056 279 L HA -0.120 4.221 4.340 0.001 0.000 0.207 279 L C 2.838 179.665 176.870 -0.071 0.000 1.078 279 L CA 1.243 56.032 54.840 -0.085 0.000 0.749 279 L CB -0.846 41.198 42.059 -0.026 0.000 0.901 279 L HN 0.139 nan 8.230 nan 0.000 0.433 280 A N 0.444 123.224 122.820 -0.067 0.000 1.902 280 A HA -0.178 4.142 4.320 0.001 0.000 0.217 280 A C 2.566 180.111 177.584 -0.066 0.000 1.181 280 A CA 1.860 53.864 52.037 -0.055 0.000 0.623 280 A CB -0.702 18.268 19.000 -0.050 0.000 0.818 280 A HN 0.396 nan 8.150 nan 0.000 0.443 281 A N -0.219 122.549 122.820 -0.087 0.000 1.902 281 A HA 0.157 4.478 4.320 0.001 0.000 0.217 281 A C 2.509 180.039 177.584 -0.090 0.000 1.181 281 A CA 2.142 54.124 52.037 -0.091 0.000 0.623 281 A CB -1.010 17.923 19.000 -0.111 0.000 0.818 281 A HN 1.067 nan 8.150 nan 0.000 0.443 282 A N -0.149 122.609 122.820 -0.103 0.000 1.902 282 A HA 0.173 4.493 4.320 0.001 0.000 0.217 282 A C 2.510 180.058 177.584 -0.059 0.000 1.181 282 A CA 2.060 54.039 52.037 -0.097 0.000 0.623 282 A CB -1.025 17.910 19.000 -0.108 0.000 0.818 282 A HN 1.062 nan 8.150 nan 0.000 0.443 283 A N -0.319 122.472 122.820 -0.048 0.000 1.902 283 A HA -0.182 4.139 4.320 0.001 0.000 0.217 283 A C 2.127 179.710 177.584 -0.001 0.000 1.181 283 A CA 2.095 54.119 52.037 -0.021 0.000 0.623 283 A CB -0.432 18.557 19.000 -0.018 0.000 0.818 283 A HN 0.544 nan 8.150 nan 0.000 0.443 284 K N -0.383 120.004 120.400 -0.021 0.000 2.057 284 K HA -0.013 4.307 4.320 0.001 0.000 0.206 284 K C 1.790 178.404 176.600 0.023 0.000 1.050 284 K CA 1.279 57.558 56.287 -0.013 0.000 0.935 284 K CB -0.284 32.191 32.500 -0.041 0.000 0.715 284 K HN 0.513 nan 8.250 nan 0.000 0.439 285 I N 0.823 121.390 120.570 -0.006 0.000 2.142 285 I HA -0.268 3.903 4.170 0.001 0.000 0.240 285 I C 2.164 178.321 176.117 0.068 0.000 1.078 285 I CA 1.434 62.732 61.300 -0.003 0.000 1.343 285 I CB -0.273 37.699 38.000 -0.047 0.000 1.046 285 I HN 0.125 nan 8.210 nan 0.000 0.405 286 V N -1.969 117.985 119.914 0.067 0.000 2.871 286 V HA -0.086 4.035 4.120 0.001 0.000 0.256 286 V C 2.105 178.337 176.094 0.229 0.000 1.082 286 V CA 1.671 64.042 62.300 0.118 0.000 1.105 286 V CB -1.287 30.568 31.823 0.053 0.000 0.713 286 V HN 0.560 nan 8.190 nan 0.000 0.473 287 T N -2.732 111.958 114.554 0.227 0.000 3.107 287 T HA 0.116 4.466 4.350 0.001 0.000 0.249 287 T C 0.805 175.805 174.700 0.500 0.000 1.096 287 T CA 0.304 62.633 62.100 0.382 0.000 1.012 287 T CB -0.909 68.135 68.868 0.294 0.000 0.977 287 T HN 0.678 nan 8.240 nan 0.000 0.527 288 H N 1.278 120.477 119.070 0.215 0.000 3.184 288 H HA 0.409 4.965 4.556 0.001 0.000 0.274 288 H C 1.404 176.762 175.328 0.050 0.000 0.962 288 H CA 1.203 57.314 56.048 0.106 0.000 1.441 288 H CB -0.559 29.226 29.762 0.038 0.000 1.518 288 H HN 0.408 nan 8.280 nan 0.000 0.539 289 G N 3.294 111.865 108.800 -0.381 0.000 2.229 289 G HA2 -0.210 3.751 3.960 0.001 0.000 0.189 289 G HA3 -0.210 3.751 3.960 0.001 0.000 0.189 289 G C -0.241 174.345 174.900 -0.522 0.000 1.000 289 G CA -0.043 44.753 45.100 -0.507 0.000 0.663 289 G HN 0.502 nan 8.290 nan 0.000 0.493 290 F N 0.000 119.930 119.950 -0.033 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 57.941 58.000 -0.099 0.000 1.383 290 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574