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 1gpd_1_R DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL SCGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GVFKGEVKME DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVVISA PSADAPMFVC GVNLEKYSKD MTVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPDVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGF LGYTEDDVVS SDFIGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLLKHMQK VDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.562 174.600 -0.063 0.000 1.055 1 S CA 0.000 58.097 58.200 -0.172 0.000 1.107 1 S CB 0.000 62.999 63.200 -0.336 0.000 0.593 2 K N 0.937 121.299 120.400 -0.063 0.000 2.546 2 K HA 0.254 4.585 4.320 0.020 0.000 0.457 2 K C -1.768 174.838 176.600 0.010 0.000 1.479 2 K CA 0.573 56.861 56.287 0.002 0.000 1.185 2 K CB -0.188 32.346 32.500 0.057 0.000 1.556 2 K HN 0.623 nan 8.250 nan 0.000 0.440 3 I N 0.486 121.009 120.570 -0.079 0.000 3.174 3 I HA 0.901 5.082 4.170 0.020 0.000 0.313 3 I C -1.045 174.909 176.117 -0.272 0.000 1.155 3 I CA -0.593 60.618 61.300 -0.147 0.000 0.977 3 I CB 2.450 40.394 38.000 -0.093 0.000 1.248 3 I HN 0.595 nan 8.210 nan 0.000 0.453 4 G N 5.022 113.580 108.800 -0.402 0.000 2.696 4 G HA2 0.607 4.579 3.960 0.020 0.000 0.295 4 G HA3 0.607 4.579 3.960 0.020 0.000 0.295 4 G C -1.544 173.320 174.900 -0.060 0.000 1.398 4 G CA -0.686 44.119 45.100 -0.492 0.000 0.920 4 G HN 0.819 nan 8.290 nan 0.000 0.492 5 I N -1.331 119.412 120.570 0.288 0.000 2.509 5 I HA 0.519 4.701 4.170 0.020 0.000 0.293 5 I C -1.070 175.287 176.117 0.400 0.000 1.020 5 I CA -1.098 60.419 61.300 0.361 0.000 1.088 5 I CB 2.448 40.570 38.000 0.203 0.000 1.267 5 I HN 0.377 nan 8.210 nan 0.000 0.430 6 N N 4.807 123.711 118.700 0.340 0.000 2.895 6 N HA 0.464 5.216 4.740 0.020 0.000 0.277 6 N C 0.008 175.635 175.510 0.195 0.000 1.185 6 N CA 0.494 53.696 53.050 0.254 0.000 1.106 6 N CB 0.307 38.953 38.487 0.266 0.000 1.422 6 N HN 1.042 nan 8.380 nan 0.000 0.521 7 G N 1.817 110.728 108.800 0.184 0.000 3.035 7 G HA2 -0.224 3.748 3.960 0.020 0.000 0.674 7 G HA3 -0.224 3.748 3.960 0.020 0.000 0.674 7 G C -0.643 174.385 174.900 0.213 0.000 1.159 7 G CA -1.004 44.198 45.100 0.170 0.000 1.098 7 G HN 0.422 nan 8.290 nan 0.000 0.473 8 F N 2.892 122.913 119.950 0.119 0.000 2.533 8 F HA 0.513 5.051 4.527 0.019 0.000 0.378 8 F C 1.095 176.986 175.800 0.151 0.000 1.070 8 F CA 1.999 60.081 58.000 0.136 0.000 1.172 8 F CB 0.527 39.611 39.000 0.139 0.000 1.085 8 F HN 0.846 nan 8.300 nan 0.000 0.552 9 G N 5.432 114.284 108.800 0.086 0.000 2.578 9 G HA2 0.190 4.162 3.960 0.020 0.000 0.302 9 G HA3 0.190 4.162 3.960 0.020 0.000 0.302 9 G C -0.102 174.802 174.900 0.007 0.000 1.243 9 G CA -0.894 44.285 45.100 0.131 0.000 0.843 9 G HN 0.375 nan 8.290 nan 0.000 0.486 10 R N -0.584 119.941 120.500 0.041 0.000 2.441 10 R HA -0.076 4.276 4.340 0.020 0.000 0.164 10 R C 2.264 178.533 176.300 -0.053 0.000 0.734 10 R CA 1.023 57.124 56.100 0.001 0.000 1.129 10 R CB -1.182 29.148 30.300 0.049 0.000 0.574 10 R HN 0.468 nan 8.270 nan 0.000 0.555 11 I N 0.651 121.220 120.570 -0.000 0.000 2.242 11 I HA -0.378 3.803 4.170 0.020 0.000 0.242 11 I C 2.267 178.338 176.117 -0.077 0.000 0.998 11 I CA 2.418 63.714 61.300 -0.006 0.000 1.283 11 I CB -1.203 36.842 38.000 0.074 0.000 0.985 11 I HN 0.615 nan 8.210 nan 0.000 0.415 12 G N -0.053 108.691 108.800 -0.094 0.000 2.586 12 G HA2 -0.355 3.617 3.960 0.020 0.000 0.218 12 G HA3 -0.355 3.617 3.960 0.020 0.000 0.218 12 G C 1.512 176.263 174.900 -0.249 0.000 1.216 12 G CA 1.389 46.382 45.100 -0.177 0.000 0.786 12 G HN 0.389 nan 8.290 nan 0.000 0.583 13 R N -0.475 119.828 120.500 -0.329 0.000 2.273 13 R HA -0.193 4.159 4.340 0.020 0.000 0.229 13 R C 2.468 178.858 176.300 0.149 0.000 1.104 13 R CA 1.924 58.011 56.100 -0.021 0.000 0.870 13 R CB -1.242 28.971 30.300 -0.144 0.000 0.894 13 R HN 0.311 nan 8.270 nan 0.000 0.421 14 L N 0.765 121.934 121.223 -0.089 0.000 1.944 14 L HA -0.209 4.143 4.340 0.020 0.000 0.218 14 L C 2.255 179.092 176.870 -0.056 0.000 1.075 14 L CA 1.731 56.493 54.840 -0.130 0.000 0.767 14 L CB -1.158 40.714 42.059 -0.312 0.000 0.890 14 L HN 0.236 nan 8.230 nan 0.000 0.434 15 V N -0.009 119.852 119.914 -0.088 0.000 2.258 15 V HA -0.408 3.724 4.120 0.020 0.000 0.259 15 V C 2.625 178.687 176.094 -0.055 0.000 1.076 15 V CA 2.511 64.766 62.300 -0.075 0.000 1.084 15 V CB -0.730 31.049 31.823 -0.073 0.000 0.706 15 V HN 0.571 nan 8.190 nan 0.000 0.461 16 L N -0.529 120.651 121.223 -0.070 0.000 2.007 16 L HA -0.092 4.259 4.340 0.020 0.000 0.205 16 L C 2.644 179.507 176.870 -0.012 0.000 1.073 16 L CA 2.304 57.085 54.840 -0.099 0.000 0.744 16 L CB -1.293 40.599 42.059 -0.278 0.000 0.898 16 L HN 0.390 nan 8.230 nan 0.000 0.435 17 R N 0.976 121.582 120.500 0.176 0.000 2.171 17 R HA -0.237 4.115 4.340 0.020 0.000 0.232 17 R C 2.095 178.529 176.300 0.224 0.000 1.116 17 R CA 2.522 58.862 56.100 0.401 0.000 0.901 17 R CB -1.380 29.194 30.300 0.456 0.000 0.850 17 R HN 0.495 nan 8.270 nan 0.000 0.431 18 A N 0.778 123.673 122.820 0.126 0.000 1.870 18 A HA -0.265 4.067 4.320 0.020 0.000 0.219 18 A C 2.510 180.139 177.584 0.074 0.000 1.286 18 A CA 3.663 55.754 52.037 0.090 0.000 0.682 18 A CB -1.611 17.408 19.000 0.032 0.000 0.844 18 A HN 0.745 nan 8.150 nan 0.000 0.460 19 A N -0.949 121.888 122.820 0.029 0.000 1.985 19 A HA -0.226 4.106 4.320 0.020 0.000 0.223 19 A C 2.191 179.790 177.584 0.024 0.000 1.189 19 A CA 2.077 54.117 52.037 0.005 0.000 0.658 19 A CB -0.692 18.292 19.000 -0.026 0.000 0.820 19 A HN 0.714 nan 8.150 nan 0.000 0.464 20 L N -0.144 121.111 121.223 0.053 0.000 1.973 20 L HA -0.139 4.213 4.340 0.020 0.000 0.208 20 L C 2.839 179.771 176.870 0.104 0.000 1.073 20 L CA 2.757 57.644 54.840 0.077 0.000 0.746 20 L CB -0.905 41.224 42.059 0.118 0.000 0.891 20 L HN 0.639 nan 8.230 nan 0.000 0.433 21 S N -0.351 115.439 115.700 0.150 0.000 2.311 21 S HA -0.170 4.312 4.470 0.020 0.000 0.209 21 S C 2.281 176.932 174.600 0.085 0.000 1.029 21 S CA 0.947 59.222 58.200 0.124 0.000 0.968 21 S CB -1.171 62.116 63.200 0.145 0.000 0.946 21 S HN 0.643 nan 8.310 nan 0.000 0.450 22 C N 2.684 122.040 119.300 0.094 0.000 2.336 22 C HA 0.193 4.665 4.460 0.020 0.000 0.275 22 C C 2.047 177.064 174.990 0.044 0.000 1.175 22 C CA 0.135 59.197 59.018 0.074 0.000 1.771 22 C CB -2.226 25.566 27.740 0.087 0.000 2.030 22 C HN 0.810 nan 8.230 nan 0.000 0.442 26 Q N -2.472 117.316 119.800 -0.020 0.000 2.446 26 Q HA -0.230 4.121 4.340 0.020 0.000 0.184 26 Q C 0.547 176.534 176.000 -0.022 0.000 2.887 26 Q CA 2.896 58.685 55.803 -0.024 0.000 0.208 26 Q CB -2.022 26.693 28.738 -0.039 0.000 0.206 26 Q HN 2.446 nan 8.270 nan 0.000 0.395 27 V N -3.610 116.285 119.914 -0.031 0.000 2.236 27 V HA 0.240 4.371 4.120 0.020 0.000 0.340 27 V C -0.101 175.968 176.094 -0.043 0.000 1.862 27 V CA 0.580 62.860 62.300 -0.033 0.000 0.826 27 V CB -0.463 31.347 31.823 -0.021 0.000 1.095 27 V HN 0.936 nan 8.190 nan 0.000 0.203 28 V N -1.555 118.341 119.914 -0.030 0.000 5.034 28 V HA 1.051 5.183 4.120 0.020 0.000 0.317 28 V C -0.770 175.358 176.094 0.057 0.000 1.693 28 V CA 0.618 62.907 62.300 -0.018 0.000 0.804 28 V CB 1.269 33.080 31.823 -0.021 0.000 1.196 28 V HN 3.189 nan 8.190 nan 0.000 0.448 29 A N -0.363 122.534 122.820 0.128 0.000 2.538 29 A HA 0.633 4.965 4.320 0.020 0.000 0.306 29 A C -1.368 176.467 177.584 0.418 0.000 0.999 29 A CA 0.240 52.454 52.037 0.295 0.000 0.829 29 A CB 0.285 19.655 19.000 0.618 0.000 1.143 29 A HN 1.812 nan 8.150 nan 0.000 0.378 30 V N 1.317 121.471 119.914 0.400 0.000 2.769 30 V HA 0.733 4.865 4.120 0.020 0.000 0.312 30 V C 0.193 176.550 176.094 0.438 0.000 1.058 30 V CA -0.874 61.686 62.300 0.434 0.000 0.952 30 V CB 1.994 34.062 31.823 0.407 0.000 1.019 30 V HN 1.010 nan 8.190 nan 0.000 0.445 31 N N 1.319 120.231 118.700 0.353 0.000 2.408 31 N HA 0.536 5.288 4.740 0.020 0.000 0.280 31 N C -1.586 173.984 175.510 0.100 0.000 1.002 31 N CA -0.230 52.925 53.050 0.175 0.000 0.907 31 N CB 1.327 39.779 38.487 -0.059 0.000 1.161 31 N HN 0.828 nan 8.380 nan 0.000 0.488 32 D N 3.436 123.867 120.400 0.053 0.000 2.138 32 D HA 0.102 4.754 4.640 0.020 0.000 0.177 32 D C -2.085 174.187 176.300 -0.048 0.000 1.239 32 D CA -0.473 53.509 54.000 -0.030 0.000 0.872 32 D CB 1.805 42.635 40.800 0.050 0.000 1.936 32 D HN 0.305 nan 8.370 nan 0.000 0.506 33 P HA -0.187 nan 4.420 nan 0.000 0.215 33 P C 1.356 178.773 177.300 0.194 0.000 1.157 33 P CA 1.183 64.287 63.100 0.006 0.000 0.868 33 P CB 0.122 31.817 31.700 -0.008 0.000 0.788 34 F N 0.108 120.053 119.950 -0.009 0.000 2.084 34 F HA -0.012 4.526 4.527 0.018 0.000 0.296 34 F C 1.793 177.529 175.800 -0.107 0.000 1.111 34 F CA -0.394 57.576 58.000 -0.050 0.000 1.224 34 F CB -1.803 37.192 39.000 -0.009 0.000 0.991 34 F HN -0.162 nan 8.300 nan 0.000 0.471 35 I N 0.992 121.658 120.570 0.161 0.000 2.533 35 I HA 0.212 4.394 4.170 0.020 0.000 0.284 35 I C 0.653 176.779 176.117 0.016 0.000 1.109 35 I CA -0.481 60.884 61.300 0.108 0.000 1.412 35 I CB -0.085 38.039 38.000 0.207 0.000 1.396 35 I HN -0.005 nan 8.210 nan 0.000 0.543 36 A N 6.597 129.390 122.820 -0.045 0.000 2.624 36 A HA 0.486 4.818 4.320 0.020 0.000 0.267 36 A C 1.023 178.615 177.584 0.013 0.000 1.282 36 A CA -0.485 51.532 52.037 -0.033 0.000 0.934 36 A CB 0.436 19.372 19.000 -0.107 0.000 1.510 36 A HN 0.586 nan 8.150 nan 0.000 0.477 37 L N 0.313 121.535 121.223 -0.002 0.000 1.925 37 L HA -0.134 4.218 4.340 0.020 0.000 0.215 37 L C 2.773 179.658 176.870 0.025 0.000 1.082 37 L CA 2.814 57.648 54.840 -0.010 0.000 0.764 37 L CB -1.595 40.455 42.059 -0.014 0.000 0.887 37 L HN 0.958 nan 8.230 nan 0.000 0.432 38 E N -0.892 119.344 120.200 0.059 0.000 2.035 38 E HA -0.352 4.010 4.350 0.020 0.000 0.204 38 E C 2.230 178.899 176.600 0.115 0.000 1.025 38 E CA 1.752 58.200 56.400 0.080 0.000 0.835 38 E CB -1.389 28.363 29.700 0.085 0.000 0.764 38 E HN 0.430 nan 8.360 nan 0.000 0.457 39 Y N 1.116 121.391 120.300 -0.042 0.000 2.064 39 Y HA -0.341 4.221 4.550 0.020 0.000 0.262 39 Y C 2.820 178.721 175.900 0.002 0.000 1.243 39 Y CA 2.503 60.576 58.100 -0.046 0.000 1.096 39 Y CB -0.772 37.656 38.460 -0.053 0.000 0.915 39 Y HN 0.024 nan 8.280 nan 0.000 0.505 40 M N -0.484 119.122 119.600 0.010 0.000 2.352 40 M HA -0.277 4.214 4.480 0.020 0.000 0.260 40 M C 2.503 178.745 176.300 -0.097 0.000 1.068 40 M CA 2.211 57.312 55.300 -0.331 0.000 1.082 40 M CB -1.489 30.816 32.600 -0.492 0.000 1.262 40 M HN 0.337 nan 8.290 nan 0.000 0.444 41 V N -0.456 119.457 119.914 -0.002 0.000 2.277 41 V HA -0.355 3.777 4.120 0.020 0.000 0.253 41 V C 2.084 178.323 176.094 0.242 0.000 1.067 41 V CA 2.633 65.004 62.300 0.119 0.000 1.047 41 V CB -1.289 30.590 31.823 0.093 0.000 0.649 41 V HN 0.664 nan 8.190 nan 0.000 0.447 42 Y N -0.021 120.360 120.300 0.135 0.000 2.060 42 Y HA -0.199 4.362 4.550 0.018 0.000 0.276 42 Y C 2.699 178.846 175.900 0.412 0.000 1.127 42 Y CA 2.479 60.781 58.100 0.337 0.000 1.104 42 Y CB -0.477 38.090 38.460 0.179 0.000 0.983 42 Y HN 0.217 nan 8.280 nan 0.000 0.483 43 M N -0.038 120.078 119.600 0.861 0.000 2.609 43 M HA -0.335 4.156 4.480 0.020 0.000 0.261 43 M C 2.303 178.889 176.300 0.476 0.000 1.061 43 M CA 2.751 58.402 55.300 0.585 0.000 1.068 43 M CB -0.971 31.925 32.600 0.492 0.000 1.258 43 M HN 0.613 nan 8.290 nan 0.000 0.471 44 F N 0.927 121.169 119.950 0.486 0.000 2.010 44 F HA -0.314 4.227 4.527 0.022 0.000 0.296 44 F C 2.470 178.337 175.800 0.110 0.000 1.146 44 F CA 2.600 60.854 58.000 0.423 0.000 1.181 44 F CB -0.838 38.607 39.000 0.741 0.000 0.965 44 F HN 0.139 nan 8.300 nan 0.000 0.480 45 K N -0.448 119.977 120.400 0.042 0.000 2.189 45 K HA -0.281 4.051 4.320 0.020 0.000 0.207 45 K C 0.142 176.534 176.600 -0.347 0.000 1.046 45 K CA 1.756 57.914 56.287 -0.215 0.000 0.928 45 K CB -0.848 31.557 32.500 -0.159 0.000 0.720 45 K HN 0.506 nan 8.250 nan 0.000 0.458 46 Y N 1.195 121.393 120.300 -0.170 0.000 2.802 46 Y HA 0.181 4.743 4.550 0.019 0.000 0.330 46 Y C -0.900 174.909 175.900 -0.151 0.000 1.193 46 Y CA -0.877 57.078 58.100 -0.241 0.000 1.427 46 Y CB 0.629 38.739 38.460 -0.582 0.000 1.357 46 Y HN 0.017 nan 8.280 nan 0.000 0.501 47 D N 0.378 120.816 120.400 0.063 0.000 2.389 47 D HA 0.078 4.730 4.640 0.020 0.000 0.256 47 D C 0.960 177.313 176.300 0.088 0.000 1.239 47 D CA -0.046 54.000 54.000 0.076 0.000 0.925 47 D CB 1.135 41.963 40.800 0.047 0.000 1.145 47 D HN 0.469 nan 8.370 nan 0.000 0.542 48 S N 0.987 116.740 115.700 0.088 0.000 2.378 48 S HA -0.287 4.195 4.470 0.020 0.000 0.229 48 S C 1.762 176.402 174.600 0.066 0.000 1.052 48 S CA 2.003 60.244 58.200 0.069 0.000 1.084 48 S CB -0.547 62.687 63.200 0.056 0.000 0.950 48 S HN 0.422 nan 8.310 nan 0.000 0.440 49 T N 1.392 115.998 114.554 0.087 0.000 2.565 49 T HA -0.203 4.158 4.350 0.020 0.000 0.265 49 T C 1.690 176.415 174.700 0.041 0.000 1.082 49 T CA 2.293 64.443 62.100 0.083 0.000 1.173 49 T CB -0.746 68.224 68.868 0.171 0.000 0.864 49 T HN 0.728 nan 8.240 nan 0.000 0.425 50 H N 0.278 119.380 119.070 0.053 0.000 2.592 50 H HA 0.452 5.020 4.556 0.020 0.000 0.265 50 H C 1.238 176.598 175.328 0.054 0.000 0.955 50 H CA 0.636 56.734 56.048 0.084 0.000 1.175 50 H CB 0.353 30.159 29.762 0.073 0.000 1.433 50 H HN 0.642 nan 8.280 nan 0.000 0.537 51 G N -0.365 108.506 108.800 0.119 0.000 2.318 51 G HA2 -0.008 3.964 3.960 0.020 0.000 0.367 51 G HA3 -0.008 3.964 3.960 0.020 0.000 0.367 51 G C -1.468 173.438 174.900 0.009 0.000 1.260 51 G CA -0.448 44.684 45.100 0.052 0.000 1.055 51 G HN 0.494 nan 8.290 nan 0.000 0.484 52 V N -0.588 119.309 119.914 -0.028 0.000 2.735 52 V HA 0.841 4.973 4.120 0.020 0.000 0.310 52 V C -0.465 175.594 176.094 -0.058 0.000 1.061 52 V CA -1.029 61.219 62.300 -0.087 0.000 0.913 52 V CB 1.518 33.273 31.823 -0.114 0.000 1.005 52 V HN 1.290 nan 8.190 nan 0.000 0.428 53 F N 4.684 124.496 119.950 -0.229 0.000 2.389 53 F HA 0.502 5.040 4.527 0.018 0.000 0.337 53 F C 0.981 176.725 175.800 -0.093 0.000 1.112 53 F CA 0.244 58.150 58.000 -0.156 0.000 1.192 53 F CB 1.471 40.372 39.000 -0.164 0.000 1.185 53 F HN 0.718 nan 8.300 nan 0.000 0.552 54 K N 2.088 122.331 120.400 -0.262 0.000 3.323 54 K HA 0.336 4.668 4.320 0.020 0.000 0.227 54 K C 1.501 178.182 176.600 0.134 0.000 1.136 54 K CA 0.619 56.846 56.287 -0.100 0.000 1.540 54 K CB -0.777 31.602 32.500 -0.201 0.000 2.096 54 K HN 0.816 nan 8.250 nan 0.000 0.579 55 G N 1.316 110.178 108.800 0.102 0.000 2.713 55 G HA2 -0.378 3.593 3.960 0.020 0.000 0.368 55 G HA3 -0.378 3.593 3.960 0.020 0.000 0.368 55 G C -0.227 174.771 174.900 0.164 0.000 1.095 55 G CA 1.668 46.877 45.100 0.181 0.000 0.935 55 G HN 0.718 nan 8.290 nan 0.000 0.696 56 E N -1.623 118.710 120.200 0.222 0.000 3.194 56 E HA 0.257 4.619 4.350 0.020 0.000 0.312 56 E C -1.061 175.609 176.600 0.117 0.000 1.159 56 E CA 0.006 56.486 56.400 0.134 0.000 0.913 56 E CB -0.157 29.593 29.700 0.083 0.000 1.131 56 E HN 1.647 nan 8.360 nan 0.000 0.487 57 V N 0.729 120.698 119.914 0.091 0.000 2.313 57 V HA 0.775 4.907 4.120 0.020 0.000 0.278 57 V C -0.211 175.918 176.094 0.057 0.000 1.017 57 V CA -0.585 61.759 62.300 0.073 0.000 0.823 57 V CB 0.599 32.493 31.823 0.117 0.000 1.010 57 V HN 0.612 nan 8.190 nan 0.000 0.443 58 K N 4.623 125.044 120.400 0.034 0.000 2.469 58 K HA 0.744 5.076 4.320 0.020 0.000 0.254 58 K C -0.886 175.720 176.600 0.010 0.000 0.939 58 K CA -1.053 55.252 56.287 0.030 0.000 0.812 58 K CB 2.835 35.354 32.500 0.032 0.000 1.301 58 K HN 0.760 nan 8.250 nan 0.000 0.433 59 M N 1.550 121.159 119.600 0.014 0.000 2.108 59 M HA 0.355 4.847 4.480 0.020 0.000 0.354 59 M C -0.867 175.433 176.300 0.000 0.000 1.229 59 M CA 0.721 56.021 55.300 0.000 0.000 1.081 59 M CB 0.934 33.537 32.600 0.005 0.000 1.606 59 M HN 0.393 nan 8.290 nan 0.000 0.467 60 E N 1.885 122.079 120.200 -0.010 0.000 2.410 60 E HA 0.295 4.657 4.350 0.020 0.000 0.269 60 E C -0.954 175.636 176.600 -0.017 0.000 0.937 60 E CA -0.343 56.053 56.400 -0.008 0.000 0.793 60 E CB 1.213 30.910 29.700 -0.005 0.000 1.314 60 E HN 0.760 nan 8.360 nan 0.000 0.447 61 D N 1.046 121.438 120.400 -0.014 0.000 3.570 61 D HA -0.164 4.487 4.640 0.020 0.000 0.192 61 D C 0.619 176.901 176.300 -0.031 0.000 1.244 61 D CA 1.656 55.645 54.000 -0.018 0.000 0.628 61 D CB -1.284 39.507 40.800 -0.015 0.000 0.998 61 D HN 0.773 nan 8.370 nan 0.000 0.439 62 G N -0.526 108.253 108.800 -0.034 0.000 2.366 62 G HA2 0.024 3.995 3.960 0.020 0.000 0.299 62 G HA3 0.024 3.995 3.960 0.020 0.000 0.299 62 G C 0.267 175.123 174.900 -0.073 0.000 1.020 62 G CA 0.670 45.739 45.100 -0.052 0.000 1.026 62 G HN 1.036 nan 8.290 nan 0.000 0.512 63 A N -0.492 122.292 122.820 -0.060 0.000 2.610 63 A HA 0.827 5.159 4.320 0.020 0.000 0.291 63 A C -1.128 176.425 177.584 -0.053 0.000 1.086 63 A CA -0.789 51.208 52.037 -0.067 0.000 0.677 63 A CB 1.464 20.433 19.000 -0.053 0.000 1.278 63 A HN 0.789 nan 8.150 nan 0.000 0.414 64 L N 1.076 122.264 121.223 -0.058 0.000 2.325 64 L HA 0.624 4.976 4.340 0.020 0.000 0.278 64 L C -0.012 176.832 176.870 -0.043 0.000 1.023 64 L CA -0.543 54.263 54.840 -0.056 0.000 0.811 64 L CB 1.473 43.478 42.059 -0.089 0.000 1.249 64 L HN 0.893 nan 8.230 nan 0.000 0.431 65 V N 4.624 124.522 119.914 -0.028 0.000 2.277 65 V HA 0.454 4.585 4.120 0.020 0.000 0.269 65 V C -0.587 175.498 176.094 -0.014 0.000 1.036 65 V CA -0.391 61.901 62.300 -0.014 0.000 0.821 65 V CB 1.355 33.179 31.823 0.002 0.000 1.052 65 V HN 0.404 nan 8.190 nan 0.000 0.462 66 V N 6.288 126.181 119.914 -0.034 0.000 2.318 66 V HA 0.397 4.528 4.120 0.020 0.000 0.271 66 V C 0.614 176.715 176.094 0.012 0.000 1.030 66 V CA -0.194 62.076 62.300 -0.049 0.000 0.844 66 V CB 0.508 32.244 31.823 -0.145 0.000 1.015 66 V HN 1.074 nan 8.190 nan 0.000 0.460 67 D N 4.849 125.287 120.400 0.065 0.000 2.803 67 D HA -0.183 4.469 4.640 0.020 0.000 0.233 67 D C 1.171 177.501 176.300 0.050 0.000 1.182 67 D CA 1.390 55.445 54.000 0.092 0.000 0.726 67 D CB -0.412 40.473 40.800 0.142 0.000 0.987 67 D HN 1.100 nan 8.370 nan 0.000 0.412 68 G N 1.734 110.555 108.800 0.036 0.000 2.651 68 G HA2 -0.419 3.553 3.960 0.020 0.000 0.315 68 G HA3 -0.419 3.553 3.960 0.020 0.000 0.315 68 G C -0.058 174.849 174.900 0.011 0.000 1.258 68 G CA 0.896 46.008 45.100 0.021 0.000 1.002 68 G HN 0.660 nan 8.290 nan 0.000 0.551 69 K N 0.135 120.542 120.400 0.011 0.000 4.418 69 K HA -0.185 4.147 4.320 0.020 0.000 0.285 69 K C 0.219 176.817 176.600 -0.004 0.000 0.874 69 K CA 1.237 57.526 56.287 0.004 0.000 0.844 69 K CB -1.166 31.337 32.500 0.005 0.000 1.691 69 K HN 0.823 nan 8.250 nan 0.000 0.433 70 K N 0.965 121.363 120.400 -0.003 0.000 2.464 70 K HA -0.103 4.229 4.320 0.020 0.000 0.265 70 K C 0.627 177.220 176.600 -0.012 0.000 1.055 70 K CA 0.768 57.050 56.287 -0.008 0.000 1.161 70 K CB -0.135 32.363 32.500 -0.003 0.000 0.804 70 K HN 0.524 nan 8.250 nan 0.000 0.486 71 I N 0.096 120.653 120.570 -0.021 0.000 2.608 71 I HA 0.271 4.453 4.170 0.020 0.000 0.295 71 I C -0.593 175.501 176.117 -0.037 0.000 1.049 71 I CA -0.200 61.086 61.300 -0.023 0.000 1.063 71 I CB 2.430 40.408 38.000 -0.036 0.000 1.248 71 I HN 0.330 nan 8.210 nan 0.000 0.424 72 T N 6.296 120.838 114.554 -0.020 0.000 2.902 72 T HA 0.649 5.011 4.350 0.020 0.000 0.283 72 T C -0.600 174.046 174.700 -0.091 0.000 1.009 72 T CA -0.489 61.550 62.100 -0.102 0.000 1.051 72 T CB 1.551 70.333 68.868 -0.145 0.000 0.999 72 T HN 0.588 nan 8.240 nan 0.000 0.474 73 V N 0.553 120.324 119.914 -0.238 0.000 2.540 73 V HA 0.724 4.855 4.120 0.020 0.000 0.302 73 V C -1.235 174.682 176.094 -0.295 0.000 1.035 73 V CA -1.120 61.109 62.300 -0.117 0.000 0.873 73 V CB 1.079 32.850 31.823 -0.085 0.000 0.992 73 V HN 0.734 nan 8.190 nan 0.000 0.428 74 F N 2.315 122.308 119.950 0.072 0.000 2.402 74 F HA 0.503 5.041 4.527 0.019 0.000 0.355 74 F C 0.479 176.268 175.800 -0.018 0.000 1.123 74 F CA -0.451 57.568 58.000 0.031 0.000 1.021 74 F CB 1.560 40.577 39.000 0.028 0.000 1.160 74 F HN 0.521 nan 8.300 nan 0.000 0.451 75 N N 3.415 122.183 118.700 0.114 0.000 2.719 75 N HA 0.255 5.007 4.740 0.020 0.000 0.243 75 N C -1.041 174.494 175.510 0.041 0.000 1.104 75 N CA -0.090 52.993 53.050 0.056 0.000 0.981 75 N CB 0.121 38.624 38.487 0.026 0.000 1.290 75 N HN 0.382 nan 8.380 nan 0.000 0.513 76 E N 0.898 121.101 120.200 0.005 0.000 2.408 76 E HA 0.392 4.753 4.350 0.020 0.000 0.275 76 E C -0.573 175.984 176.600 -0.072 0.000 0.935 76 E CA -0.502 55.878 56.400 -0.033 0.000 0.775 76 E CB 1.452 31.111 29.700 -0.067 0.000 1.277 76 E HN 0.270 nan 8.360 nan 0.000 0.455 77 M N 1.591 121.157 119.600 -0.057 0.000 2.114 77 M HA 0.391 4.883 4.480 0.020 0.000 0.332 77 M C -0.762 175.501 176.300 -0.062 0.000 1.014 77 M CA -0.439 54.830 55.300 -0.051 0.000 0.956 77 M CB 0.940 33.544 32.600 0.007 0.000 1.551 77 M HN 0.528 nan 8.290 nan 0.000 0.427 78 K N 2.727 123.079 120.400 -0.079 0.000 4.435 78 K HA -0.081 4.250 4.320 0.020 0.000 0.834 78 K C -2.543 173.856 176.600 -0.335 0.000 2.125 78 K CA -0.389 55.814 56.287 -0.139 0.000 1.620 78 K CB 0.052 32.511 32.500 -0.068 0.000 3.112 78 K HN 0.321 nan 8.250 nan 0.000 0.129 79 P HA -0.246 nan 4.420 nan 0.000 0.205 79 P C 0.560 177.588 177.300 -0.453 0.000 1.193 79 P CA 1.726 64.366 63.100 -0.768 0.000 0.929 79 P CB -0.036 30.909 31.700 -1.258 0.000 0.772 80 E N -0.033 119.957 120.200 -0.350 0.000 2.504 80 E HA -0.365 3.997 4.350 0.020 0.000 0.252 80 E C 2.072 178.566 176.600 -0.176 0.000 1.018 80 E CA 1.971 58.260 56.400 -0.184 0.000 1.151 80 E CB -1.515 28.111 29.700 -0.124 0.000 1.081 80 E HN 0.315 nan 8.360 nan 0.000 0.509 81 N N 0.767 119.374 118.700 -0.154 0.000 2.184 81 N HA -0.248 4.504 4.740 0.020 0.000 0.188 81 N C 0.981 176.411 175.510 -0.133 0.000 0.923 81 N CA 1.656 54.636 53.050 -0.117 0.000 0.897 81 N CB -0.561 37.862 38.487 -0.106 0.000 1.060 81 N HN 0.252 nan 8.380 nan 0.000 0.763 82 I N 1.743 122.185 120.570 -0.214 0.000 2.683 82 I HA 0.115 4.296 4.170 0.020 0.000 0.286 82 I C -2.151 173.772 176.117 -0.323 0.000 1.175 82 I CA -1.375 59.774 61.300 -0.251 0.000 1.429 82 I CB 0.856 38.611 38.000 -0.408 0.000 1.371 82 I HN 0.123 nan 8.210 nan 0.000 0.569 83 P HA 0.011 nan 4.420 nan 0.000 0.273 83 P C -0.611 176.498 177.300 -0.319 0.000 1.258 83 P CA 0.224 63.232 63.100 -0.152 0.000 0.802 83 P CB 0.595 32.346 31.700 0.085 0.000 1.040 84 W N -1.967 119.111 121.300 -0.369 0.000 4.479 84 W HA -0.082 4.589 4.660 0.019 0.000 0.349 84 W C 2.212 178.628 176.519 -0.172 0.000 3.469 84 W CA 0.506 57.626 57.345 -0.375 0.000 1.139 84 W CB -0.576 28.747 29.460 -0.227 0.000 2.113 84 W HN 0.419 nan 8.180 nan 0.000 0.350 85 S N 1.483 117.249 115.700 0.110 0.000 2.557 85 S HA -0.439 4.043 4.470 0.020 0.000 0.344 85 S C 0.761 175.407 174.600 0.077 0.000 1.291 85 S CA 2.176 60.396 58.200 0.032 0.000 1.306 85 S CB -1.657 61.566 63.200 0.038 0.000 1.335 85 S HN 0.316 nan 8.310 nan 0.000 0.466 86 K N 2.787 123.263 120.400 0.128 0.000 2.049 86 K HA 0.199 4.531 4.320 0.020 0.000 0.246 86 K C 0.711 177.523 176.600 0.352 0.000 1.240 86 K CA 0.708 57.119 56.287 0.207 0.000 1.305 86 K CB -1.063 31.587 32.500 0.250 0.000 0.861 86 K HN 0.948 nan 8.250 nan 0.000 0.407 87 A N 2.673 125.634 122.820 0.235 0.000 3.862 87 A HA 0.051 4.383 4.320 0.020 0.000 0.181 87 A C 0.774 178.422 177.584 0.107 0.000 1.428 87 A CA 0.129 52.316 52.037 0.249 0.000 1.950 87 A CB -1.743 17.568 19.000 0.518 0.000 0.463 87 A HN 1.386 nan 8.150 nan 0.000 0.589 88 G N -0.562 108.272 108.800 0.057 0.000 2.417 88 G HA2 0.339 4.311 3.960 0.020 0.000 0.291 88 G HA3 0.339 4.311 3.960 0.020 0.000 0.291 88 G C 0.347 175.198 174.900 -0.081 0.000 1.094 88 G CA 0.874 45.969 45.100 -0.008 0.000 1.146 88 G HN 2.308 nan 8.290 nan 0.000 0.519 89 A N 0.637 123.346 122.820 -0.186 0.000 2.937 89 A HA 0.709 5.041 4.320 0.020 0.000 0.338 89 A C 1.248 178.601 177.584 -0.386 0.000 1.273 89 A CA 0.103 51.900 52.037 -0.400 0.000 0.937 89 A CB 0.305 18.757 19.000 -0.913 0.000 1.133 89 A HN 0.311 nan 8.150 nan 0.000 0.491 90 E N 0.343 120.433 120.200 -0.183 0.000 2.110 90 E HA -0.091 4.270 4.350 0.020 0.000 0.193 90 E C -0.505 175.936 176.600 -0.266 0.000 0.988 90 E CA 1.474 57.777 56.400 -0.161 0.000 0.804 90 E CB -0.158 29.535 29.700 -0.012 0.000 0.745 90 E HN 0.732 nan 8.360 nan 0.000 0.458 91 Y N -0.356 119.835 120.300 -0.182 0.000 2.446 91 Y HA 0.435 4.996 4.550 0.019 0.000 0.338 91 Y C 0.349 176.106 175.900 -0.238 0.000 1.055 91 Y CA -0.981 57.047 58.100 -0.120 0.000 1.101 91 Y CB 1.377 39.791 38.460 -0.077 0.000 1.221 91 Y HN -0.193 nan 8.280 nan 0.000 0.460 92 I N 1.611 122.146 120.570 -0.057 0.000 2.512 92 I HA 0.578 4.760 4.170 0.020 0.000 0.287 92 I C -1.237 174.893 176.117 0.022 0.000 1.069 92 I CA -1.029 60.191 61.300 -0.133 0.000 1.056 92 I CB 1.323 39.198 38.000 -0.208 0.000 1.229 92 I HN 0.174 nan 8.210 nan 0.000 0.429 93 V N 3.600 123.545 119.914 0.051 0.000 2.837 93 V HA 0.471 4.603 4.120 0.020 0.000 0.310 93 V C -0.056 176.136 176.094 0.163 0.000 1.059 93 V CA -0.303 62.051 62.300 0.090 0.000 1.004 93 V CB 1.925 33.777 31.823 0.048 0.000 1.045 93 V HN 0.808 nan 8.190 nan 0.000 0.465 94 E N 1.925 122.230 120.200 0.175 0.000 2.235 94 E HA 0.250 4.612 4.350 0.020 0.000 0.252 94 E C -0.604 176.121 176.600 0.208 0.000 0.886 94 E CA -0.305 56.231 56.400 0.228 0.000 0.767 94 E CB 1.480 31.320 29.700 0.234 0.000 1.205 94 E HN 0.496 nan 8.360 nan 0.000 0.421 95 S N 4.313 120.137 115.700 0.207 0.000 4.120 95 S HA 0.424 4.906 4.470 0.020 0.000 0.196 95 S C -0.712 173.990 174.600 0.169 0.000 1.447 95 S CA 0.180 58.484 58.200 0.174 0.000 0.939 95 S CB -0.877 62.409 63.200 0.143 0.000 1.496 95 S HN 0.564 nan 8.310 nan 0.000 0.460 96 T N -0.732 113.922 114.554 0.166 0.000 2.718 96 T HA 0.513 4.875 4.350 0.020 0.000 0.306 96 T C 0.803 175.529 174.700 0.044 0.000 1.485 96 T CA -0.396 61.756 62.100 0.086 0.000 0.997 96 T CB 0.854 69.771 68.868 0.081 0.000 1.504 96 T HN 0.129 nan 8.240 nan 0.000 0.497 97 G N -0.302 108.471 108.800 -0.045 0.000 2.727 97 G HA2 0.246 4.218 3.960 0.020 0.000 0.203 97 G HA3 0.246 4.218 3.960 0.020 0.000 0.203 97 G C 1.301 176.138 174.900 -0.104 0.000 1.117 97 G CA 0.499 45.573 45.100 -0.043 0.000 0.817 97 G HN 0.578 nan 8.290 nan 0.000 0.553 98 V N 1.678 121.444 119.914 -0.246 0.000 2.223 98 V HA -0.123 4.009 4.120 0.020 0.000 0.246 98 V C 1.383 177.341 176.094 -0.227 0.000 1.045 98 V CA 1.145 63.234 62.300 -0.352 0.000 1.004 98 V CB -1.145 30.274 31.823 -0.673 0.000 0.641 98 V HN 0.312 nan 8.190 nan 0.000 0.457 99 F N 1.127 121.058 119.950 -0.033 0.000 2.519 99 F HA 0.352 4.891 4.527 0.020 0.000 0.381 99 F C 0.452 176.243 175.800 -0.014 0.000 1.076 99 F CA 0.643 58.620 58.000 -0.039 0.000 1.095 99 F CB -0.441 38.523 39.000 -0.059 0.000 1.046 99 F HN 0.077 nan 8.300 nan 0.000 0.559 100 T N 2.188 116.822 114.554 0.132 0.000 3.933 100 T HA 0.390 4.751 4.350 0.020 0.000 0.357 100 T C -0.841 173.887 174.700 0.047 0.000 1.077 100 T CA -0.512 61.633 62.100 0.074 0.000 1.082 100 T CB 1.244 70.138 68.868 0.043 0.000 1.158 100 T HN 0.799 nan 8.240 nan 0.000 0.472 101 T N 3.752 118.324 114.554 0.030 0.000 0.568 101 T HA -0.093 4.268 4.350 0.020 0.000 0.773 101 T C 1.115 175.812 174.700 -0.004 0.000 0.993 101 T CA -0.403 61.703 62.100 0.009 0.000 4.068 101 T CB -0.421 68.453 68.868 0.010 0.000 2.300 101 T HN 0.466 nan 8.240 nan 0.000 0.398 102 I N 2.727 123.287 120.570 -0.018 0.000 2.231 102 I HA -0.231 3.951 4.170 0.020 0.000 0.251 102 I C 2.324 178.423 176.117 -0.030 0.000 1.076 102 I CA 2.114 63.394 61.300 -0.034 0.000 1.347 102 I CB -1.405 36.589 38.000 -0.010 0.000 1.038 102 I HN 0.747 nan 8.210 nan 0.000 0.429 103 E N 1.324 121.519 120.200 -0.008 0.000 2.019 103 E HA -0.246 4.116 4.350 0.020 0.000 0.208 103 E C 2.148 178.739 176.600 -0.014 0.000 1.030 103 E CA 2.017 58.417 56.400 -0.001 0.000 0.856 103 E CB -0.300 29.407 29.700 0.012 0.000 0.781 103 E HN 0.435 nan 8.360 nan 0.000 0.471 104 K N 0.381 120.784 120.400 0.006 0.000 2.025 104 K HA 0.052 4.384 4.320 0.020 0.000 0.207 104 K C 1.895 178.419 176.600 -0.126 0.000 1.049 104 K CA 1.119 57.389 56.287 -0.028 0.000 0.933 104 K CB -0.705 31.889 32.500 0.156 0.000 0.714 104 K HN 0.194 nan 8.250 nan 0.000 0.438 105 A N 1.395 124.162 122.820 -0.088 0.000 1.877 105 A HA -0.336 3.996 4.320 0.020 0.000 0.218 105 A C 2.265 179.695 177.584 -0.257 0.000 1.301 105 A CA 3.051 54.997 52.037 -0.152 0.000 0.699 105 A CB -1.482 17.431 19.000 -0.145 0.000 0.844 105 A HN 0.321 nan 8.150 nan 0.000 0.464 106 S N 0.240 115.788 115.700 -0.255 0.000 2.413 106 S HA -0.220 4.262 4.470 0.020 0.000 0.237 106 S C 2.160 176.752 174.600 -0.012 0.000 1.044 106 S CA 1.767 59.855 58.200 -0.188 0.000 1.024 106 S CB -0.910 62.314 63.200 0.040 0.000 0.829 106 S HN 1.049 nan 8.310 nan 0.000 0.475 107 A N 2.427 125.208 122.820 -0.065 0.000 1.881 107 A HA -0.311 4.020 4.320 0.020 0.000 0.219 107 A C 2.000 179.559 177.584 -0.041 0.000 1.215 107 A CA 2.214 54.205 52.037 -0.077 0.000 0.648 107 A CB -1.276 17.608 19.000 -0.194 0.000 0.832 107 A HN 0.530 nan 8.150 nan 0.000 0.455 108 H N -1.165 117.806 119.070 -0.164 0.000 2.289 108 H HA -0.178 4.390 4.556 0.019 0.000 0.294 108 H C 1.985 177.393 175.328 0.134 0.000 1.095 108 H CA 1.816 57.794 56.048 -0.116 0.000 1.256 108 H CB -0.810 28.910 29.762 -0.070 0.000 1.359 108 H HN 0.645 nan 8.280 nan 0.000 0.487 109 F N 0.835 120.873 119.950 0.146 0.000 2.063 109 F HA -0.379 4.160 4.527 0.020 0.000 0.298 109 F C 2.521 178.351 175.800 0.050 0.000 1.105 109 F CA 1.119 59.167 58.000 0.080 0.000 1.215 109 F CB -0.141 38.884 39.000 0.041 0.000 0.972 109 F HN 0.170 nan 8.300 nan 0.000 0.483 110 K N 0.364 120.896 120.400 0.219 0.000 1.987 110 K HA -0.239 4.093 4.320 0.020 0.000 0.232 110 K C 2.084 178.729 176.600 0.075 0.000 1.003 110 K CA 1.721 58.064 56.287 0.094 0.000 1.066 110 K CB -1.380 31.135 32.500 0.026 0.000 0.718 110 K HN 0.280 nan 8.250 nan 0.000 0.477 111 G N -0.569 108.246 108.800 0.026 0.000 2.728 111 G HA2 -0.226 3.746 3.960 0.020 0.000 0.224 111 G HA3 -0.226 3.746 3.960 0.020 0.000 0.224 111 G C 0.612 175.559 174.900 0.077 0.000 1.123 111 G CA 1.672 46.775 45.100 0.005 0.000 0.755 111 G HN 0.771 nan 8.290 nan 0.000 0.622 112 G N -2.063 106.834 108.800 0.162 0.000 2.243 112 G HA2 0.557 4.529 3.960 0.020 0.000 0.231 112 G HA3 0.557 4.529 3.960 0.020 0.000 0.231 112 G C -0.200 174.842 174.900 0.237 0.000 2.559 112 G CA 0.597 45.794 45.100 0.160 0.000 1.110 112 G HN 1.165 nan 8.290 nan 0.000 0.618 113 A N 0.875 123.850 122.820 0.260 0.000 3.251 113 A HA 1.020 5.352 4.320 0.020 0.000 0.194 113 A C 1.158 178.760 177.584 0.031 0.000 1.365 113 A CA 1.095 53.280 52.037 0.247 0.000 1.543 113 A CB 0.596 19.952 19.000 0.594 0.000 1.626 113 A HN 0.929 nan 8.150 nan 0.000 0.563 114 K N -3.050 117.443 120.400 0.156 0.000 2.075 114 K HA 0.010 4.342 4.320 0.020 0.000 0.182 114 K C -0.972 175.758 176.600 0.217 0.000 2.673 114 K CA 0.192 56.297 56.287 -0.303 0.000 1.276 114 K CB -0.284 32.030 32.500 -0.309 0.000 2.933 114 K HN 0.294 nan 8.250 nan 0.000 0.336 115 K N 1.769 122.220 120.400 0.085 0.000 2.203 115 K HA 0.644 4.975 4.320 0.020 0.000 0.251 115 K C -0.861 175.834 176.600 0.158 0.000 0.944 115 K CA -0.655 55.676 56.287 0.073 0.000 0.829 115 K CB 2.193 34.451 32.500 -0.405 0.000 1.125 115 K HN 0.069 nan 8.250 nan 0.000 0.430 116 V N 1.359 121.362 119.914 0.148 0.000 2.876 116 V HA 0.646 4.777 4.120 0.020 0.000 0.312 116 V C -0.911 175.261 176.094 0.131 0.000 1.085 116 V CA -0.969 61.363 62.300 0.053 0.000 0.945 116 V CB 2.427 34.166 31.823 -0.141 0.000 1.017 116 V HN 0.383 nan 8.190 nan 0.000 0.428 117 V N 4.755 124.742 119.914 0.122 0.000 2.851 117 V HA 0.600 4.732 4.120 0.020 0.000 0.307 117 V C -1.443 174.721 176.094 0.117 0.000 1.129 117 V CA -0.371 62.011 62.300 0.138 0.000 0.932 117 V CB 2.195 34.095 31.823 0.129 0.000 1.024 117 V HN 0.691 nan 8.190 nan 0.000 0.426 118 I N 2.924 123.572 120.570 0.130 0.000 2.689 118 I HA 0.485 4.667 4.170 0.020 0.000 0.299 118 I C 0.348 176.588 176.117 0.205 0.000 1.059 118 I CA -0.988 60.400 61.300 0.146 0.000 1.055 118 I CB 2.003 40.085 38.000 0.137 0.000 1.243 118 I HN 0.686 nan 8.210 nan 0.000 0.425 119 S N 3.617 119.457 115.700 0.233 0.000 2.414 119 S HA 0.787 5.268 4.470 0.020 0.000 0.290 119 S C 0.149 174.913 174.600 0.274 0.000 1.160 119 S CA 0.152 58.603 58.200 0.417 0.000 1.069 119 S CB 0.203 63.619 63.200 0.360 0.000 1.012 119 S HN 1.850 nan 8.310 nan 0.000 0.510 120 A N 3.344 126.298 122.820 0.222 0.000 2.435 120 A HA 0.275 4.607 4.320 0.020 0.000 0.685 120 A C -2.992 174.617 177.584 0.041 0.000 0.142 120 A CA -0.952 51.116 52.037 0.053 0.000 0.039 120 A CB -1.541 17.494 19.000 0.059 0.000 3.967 120 A HN 0.607 nan 8.150 nan 0.000 0.547 121 P HA 0.419 nan 4.420 nan 0.000 0.286 121 P C 0.246 177.537 177.300 -0.015 0.000 1.278 121 P CA 0.704 63.789 63.100 -0.025 0.000 0.785 121 P CB 0.525 32.197 31.700 -0.046 0.000 1.269 122 S N -2.647 113.030 115.700 -0.038 0.000 2.486 122 S HA 0.388 4.870 4.470 0.020 0.000 0.184 122 S C 0.689 175.257 174.600 -0.054 0.000 0.774 122 S CA 0.077 58.256 58.200 -0.035 0.000 0.995 122 S CB -0.847 62.335 63.200 -0.029 0.000 1.427 122 S HN 0.524 nan 8.310 nan 0.000 0.398 123 A N 2.559 125.353 122.820 -0.043 0.000 1.892 123 A HA -0.044 4.287 4.320 0.020 0.000 0.218 123 A C 0.877 178.435 177.584 -0.043 0.000 1.188 123 A CA 2.003 54.014 52.037 -0.044 0.000 0.631 123 A CB -0.584 18.397 19.000 -0.032 0.000 0.822 123 A HN 0.820 nan 8.150 nan 0.000 0.447 124 D N -1.616 118.764 120.400 -0.034 0.000 2.249 124 D HA 0.505 5.157 4.640 0.020 0.000 0.246 124 D C -0.244 176.035 176.300 -0.034 0.000 1.114 124 D CA 0.606 54.589 54.000 -0.028 0.000 0.854 124 D CB 0.792 41.582 40.800 -0.017 0.000 1.132 124 D HN 1.285 nan 8.370 nan 0.000 0.461 125 A N 3.180 125.976 122.820 -0.040 0.000 2.435 125 A HA 0.107 4.438 4.320 0.020 0.000 0.686 125 A C -2.669 174.854 177.584 -0.102 0.000 0.138 125 A CA -0.635 51.375 52.037 -0.045 0.000 0.024 125 A CB -1.673 17.308 19.000 -0.031 0.000 3.974 125 A HN 0.602 nan 8.150 nan 0.000 0.548 126 P HA 0.379 nan 4.420 nan 0.000 0.265 126 P C -0.383 176.602 177.300 -0.524 0.000 1.193 126 P CA 0.576 63.514 63.100 -0.270 0.000 0.765 126 P CB 0.360 32.071 31.700 0.019 0.000 0.823 127 M N 2.884 121.894 119.600 -0.983 0.000 2.530 127 M HA 0.577 5.069 4.480 0.020 0.000 0.307 127 M C -1.068 174.475 176.300 -1.262 0.000 1.161 127 M CA -0.506 54.345 55.300 -0.749 0.000 0.903 127 M CB 1.727 34.117 32.600 -0.349 0.000 1.711 127 M HN 0.227 nan 8.290 nan 0.000 0.451 128 F N 0.366 120.346 119.950 0.050 0.000 2.741 128 F HA 0.691 5.230 4.527 0.019 0.000 0.311 128 F C -0.731 175.073 175.800 0.007 0.000 1.149 128 F CA -1.101 56.915 58.000 0.027 0.000 0.930 128 F CB 1.181 40.197 39.000 0.027 0.000 1.312 128 F HN 0.310 nan 8.300 nan 0.000 0.450 129 V N -0.439 119.609 119.914 0.222 0.000 3.114 129 V HA 0.468 4.599 4.120 0.020 0.000 0.308 129 V C 0.149 176.206 176.094 -0.062 0.000 1.168 129 V CA -0.516 61.821 62.300 0.062 0.000 1.015 129 V CB 1.457 33.303 31.823 0.038 0.000 1.050 129 V HN 1.027 nan 8.190 nan 0.000 0.433 130 C N 3.129 122.321 119.300 -0.179 0.000 2.359 130 C HA -0.033 4.439 4.460 0.020 0.000 0.279 130 C C 2.779 177.593 174.990 -0.293 0.000 1.191 130 C CA 2.400 61.201 59.018 -0.362 0.000 1.764 130 C CB -1.592 25.687 27.740 -0.769 0.000 2.026 130 C HN 1.297 nan 8.230 nan 0.000 0.442 131 G N 0.420 109.063 108.800 -0.261 0.000 2.764 131 G HA2 -0.299 3.673 3.960 0.020 0.000 0.219 131 G HA3 -0.299 3.673 3.960 0.020 0.000 0.219 131 G C 1.523 176.397 174.900 -0.044 0.000 1.259 131 G CA 2.624 47.669 45.100 -0.093 0.000 0.793 131 G HN 0.664 nan 8.290 nan 0.000 0.633 132 V N 1.443 121.344 119.914 -0.021 0.000 2.913 132 V HA -0.151 3.981 4.120 0.020 0.000 0.260 132 V C 2.406 178.500 176.094 0.000 0.000 1.098 132 V CA 1.829 64.137 62.300 0.013 0.000 1.121 132 V CB -0.975 30.878 31.823 0.049 0.000 0.714 132 V HN 0.675 nan 8.190 nan 0.000 0.487 133 N N 1.503 120.168 118.700 -0.057 0.000 2.322 133 N HA -0.224 4.527 4.740 0.020 0.000 0.189 133 N C 1.332 176.731 175.510 -0.184 0.000 1.012 133 N CA 1.657 54.603 53.050 -0.174 0.000 0.880 133 N CB -0.433 37.869 38.487 -0.309 0.000 0.967 133 N HN 0.393 nan 8.380 nan 0.000 0.439 134 L N 1.400 122.581 121.223 -0.071 0.000 4.153 134 L HA -0.298 4.054 4.340 0.020 0.000 0.076 134 L C 2.231 179.144 176.870 0.072 0.000 2.845 134 L CA 1.943 56.793 54.840 0.017 0.000 1.822 134 L CB -1.863 40.213 42.059 0.029 0.000 2.596 134 L HN 0.324 nan 8.230 nan 0.000 0.679 135 E N -0.487 119.749 120.200 0.059 0.000 2.106 135 E HA -0.183 4.179 4.350 0.020 0.000 0.192 135 E C 1.961 178.590 176.600 0.049 0.000 0.984 135 E CA 0.768 57.209 56.400 0.069 0.000 0.806 135 E CB 0.054 29.782 29.700 0.046 0.000 0.750 135 E HN 0.280 nan 8.360 nan 0.000 0.458 136 K N 0.265 120.667 120.400 0.002 0.000 2.127 136 K HA -0.262 4.070 4.320 0.020 0.000 0.222 136 K C 0.937 177.479 176.600 -0.096 0.000 1.034 136 K CA 1.345 57.608 56.287 -0.040 0.000 0.955 136 K CB -1.368 31.045 32.500 -0.144 0.000 0.786 136 K HN 0.237 nan 8.250 nan 0.000 0.465 137 Y N 1.403 121.508 120.300 -0.325 0.000 2.585 137 Y HA 0.191 4.753 4.550 0.020 0.000 0.354 137 Y C 0.065 175.972 175.900 0.011 0.000 1.024 137 Y CA -0.316 57.666 58.100 -0.197 0.000 1.321 137 Y CB 0.399 38.726 38.460 -0.222 0.000 1.151 137 Y HN 0.019 nan 8.280 nan 0.000 0.525 138 S N 4.364 119.901 115.700 -0.273 0.000 2.566 138 S HA 0.336 4.818 4.470 0.020 0.000 0.298 138 S C 0.718 175.144 174.600 -0.290 0.000 1.083 138 S CA -0.711 57.394 58.200 -0.158 0.000 0.978 138 S CB 1.254 64.422 63.200 -0.052 0.000 1.073 138 S HN 0.768 nan 8.310 nan 0.000 0.491 139 K N 1.974 122.313 120.400 -0.101 0.000 2.248 139 K HA -0.302 4.029 4.320 0.020 0.000 0.208 139 K C 1.206 177.744 176.600 -0.104 0.000 1.044 139 K CA 2.338 58.587 56.287 -0.063 0.000 0.933 139 K CB -0.825 31.672 32.500 -0.006 0.000 0.723 139 K HN 0.705 nan 8.250 nan 0.000 0.475 140 D N 0.699 121.036 120.400 -0.105 0.000 2.355 140 D HA -0.185 4.467 4.640 0.020 0.000 0.192 140 D C 0.595 176.850 176.300 -0.075 0.000 1.014 140 D CA 1.861 55.818 54.000 -0.072 0.000 0.862 140 D CB -0.003 40.760 40.800 -0.060 0.000 0.986 140 D HN 0.158 nan 8.370 nan 0.000 0.456 141 M N -0.198 119.314 119.600 -0.146 0.000 2.238 141 M HA 0.039 4.531 4.480 0.020 0.000 0.347 141 M C 1.158 177.452 176.300 -0.010 0.000 1.173 141 M CA 0.360 55.608 55.300 -0.086 0.000 1.147 141 M CB 1.396 33.929 32.600 -0.111 0.000 1.547 141 M HN -0.022 nan 8.290 nan 0.000 0.455 142 T N 1.442 116.062 114.554 0.110 0.000 3.039 142 T HA 0.182 4.544 4.350 0.020 0.000 0.250 142 T C 0.215 175.084 174.700 0.282 0.000 1.052 142 T CA 0.206 62.451 62.100 0.241 0.000 1.125 142 T CB 0.383 69.471 68.868 0.367 0.000 0.908 142 T HN 0.637 nan 8.240 nan 0.000 0.473 143 V N 0.391 120.417 119.914 0.186 0.000 2.735 143 V HA 0.944 5.076 4.120 0.020 0.000 0.310 143 V C -0.757 175.451 176.094 0.191 0.000 1.061 143 V CA -0.866 61.518 62.300 0.139 0.000 0.913 143 V CB 1.806 33.620 31.823 -0.015 0.000 1.005 143 V HN 0.022 nan 8.190 nan 0.000 0.428 144 V N 2.445 122.509 119.914 0.249 0.000 3.130 144 V HA 0.918 5.050 4.120 0.020 0.000 0.310 144 V C -0.599 175.609 176.094 0.191 0.000 1.158 144 V CA 0.376 62.861 62.300 0.308 0.000 1.029 144 V CB 2.252 34.472 31.823 0.662 0.000 1.057 144 V HN 1.667 nan 8.190 nan 0.000 0.436 145 S N 3.465 119.230 115.700 0.109 0.000 2.503 145 S HA 0.531 5.013 4.470 0.020 0.000 0.301 145 S C -0.826 173.856 174.600 0.137 0.000 1.087 145 S CA -0.764 57.490 58.200 0.089 0.000 1.042 145 S CB 1.253 64.460 63.200 0.011 0.000 1.043 145 S HN 1.022 nan 8.310 nan 0.000 0.489 146 N N 2.669 121.491 118.700 0.203 0.000 2.421 146 N HA 0.485 5.236 4.740 0.020 0.000 0.285 146 N C 0.182 175.867 175.510 0.292 0.000 1.027 146 N CA -0.252 52.980 53.050 0.303 0.000 0.918 146 N CB 1.732 40.408 38.487 0.315 0.000 1.152 146 N HN 0.829 nan 8.380 nan 0.000 0.485 147 A N 2.412 125.338 122.820 0.177 0.000 2.433 147 A HA 0.139 4.471 4.320 0.020 0.000 0.250 147 A C 0.896 178.325 177.584 -0.257 0.000 1.113 147 A CA 0.027 52.058 52.037 -0.010 0.000 0.794 147 A CB -0.060 18.928 19.000 -0.020 0.000 1.067 147 A HN 0.679 nan 8.150 nan 0.000 0.510 148 S N -2.007 113.544 115.700 -0.249 0.000 2.617 148 S HA 0.152 4.634 4.470 0.020 0.000 0.255 148 S C 1.561 175.896 174.600 -0.440 0.000 1.318 148 S CA -0.172 57.826 58.200 -0.336 0.000 0.978 148 S CB -0.048 63.043 63.200 -0.180 0.000 0.961 148 S HN 0.763 nan 8.310 nan 0.000 0.582 149 C N 0.798 119.926 119.300 -0.286 0.000 2.581 149 C HA -0.056 4.416 4.460 0.020 0.000 0.287 149 C C 3.089 177.939 174.990 -0.233 0.000 1.241 149 C CA 1.242 60.207 59.018 -0.088 0.000 1.747 149 C CB -2.213 25.679 27.740 0.254 0.000 2.090 149 C HN 1.085 nan 8.230 nan 0.000 0.460 150 T N 1.037 115.395 114.554 -0.327 0.000 2.493 150 T HA -0.332 4.030 4.350 0.020 0.000 0.256 150 T C 1.608 176.110 174.700 -0.329 0.000 1.195 150 T CA 3.770 65.567 62.100 -0.505 0.000 1.183 150 T CB -1.250 67.450 68.868 -0.281 0.000 0.863 150 T HN 0.608 nan 8.240 nan 0.000 0.418 151 T N 2.227 116.654 114.554 -0.211 0.000 2.653 151 T HA -0.225 4.137 4.350 0.020 0.000 0.267 151 T C 2.044 176.683 174.700 -0.103 0.000 1.037 151 T CA 1.914 63.930 62.100 -0.141 0.000 1.159 151 T CB -0.820 67.978 68.868 -0.116 0.000 0.859 151 T HN 0.450 nan 8.240 nan 0.000 0.449 152 N N 0.159 118.802 118.700 -0.096 0.000 2.084 152 N HA -0.083 4.668 4.740 0.020 0.000 0.190 152 N C 2.230 177.738 175.510 -0.003 0.000 1.030 152 N CA 1.166 54.206 53.050 -0.016 0.000 0.849 152 N CB -0.975 37.543 38.487 0.052 0.000 1.012 152 N HN 0.510 nan 8.380 nan 0.000 0.423 153 C N 1.226 120.507 119.300 -0.032 0.000 2.393 153 C HA -0.054 4.418 4.460 0.020 0.000 0.276 153 C C 2.650 177.631 174.990 -0.016 0.000 1.215 153 C CA 0.400 59.424 59.018 0.010 0.000 1.743 153 C CB -1.246 26.444 27.740 -0.084 0.000 2.044 153 C HN 0.367 nan 8.230 nan 0.000 0.464 154 L N 1.394 122.566 121.223 -0.084 0.000 1.956 154 L HA -0.126 4.226 4.340 0.020 0.000 0.216 154 L C 3.041 179.893 176.870 -0.030 0.000 1.073 154 L CA 2.649 57.453 54.840 -0.060 0.000 0.762 154 L CB -1.751 40.256 42.059 -0.087 0.000 0.889 154 L HN 0.506 nan 8.230 nan 0.000 0.433 155 A N 0.510 123.311 122.820 -0.031 0.000 2.038 155 A HA -0.235 4.096 4.320 0.020 0.000 0.224 155 A C -0.102 177.478 177.584 -0.006 0.000 1.190 155 A CA 2.420 54.446 52.037 -0.018 0.000 0.668 155 A CB -2.107 16.887 19.000 -0.009 0.000 0.820 155 A HN 0.482 nan 8.150 nan 0.000 0.474 156 P HA -0.136 nan 4.420 nan 0.000 0.215 156 P C 1.745 179.046 177.300 0.002 0.000 1.157 156 P CA 1.517 64.628 63.100 0.019 0.000 0.868 156 P CB -0.395 31.335 31.700 0.050 0.000 0.788 157 V N 0.734 120.649 119.914 0.001 0.000 2.222 157 V HA -0.355 3.777 4.120 0.020 0.000 0.252 157 V C 2.655 178.749 176.094 -0.001 0.000 1.060 157 V CA 2.808 65.109 62.300 0.001 0.000 1.027 157 V CB -1.589 30.235 31.823 0.002 0.000 0.644 157 V HN 0.167 nan 8.190 nan 0.000 0.448 158 A N -0.892 121.913 122.820 -0.025 0.000 1.862 158 A HA -0.352 3.980 4.320 0.020 0.000 0.217 158 A C 2.182 179.769 177.584 0.006 0.000 1.251 158 A CA 2.642 54.646 52.037 -0.054 0.000 0.673 158 A CB -1.025 17.924 19.000 -0.086 0.000 0.843 158 A HN 0.523 nan 8.150 nan 0.000 0.458 159 K N -1.236 119.173 120.400 0.016 0.000 2.113 159 K HA -0.309 4.022 4.320 0.020 0.000 0.224 159 K C 1.957 178.562 176.600 0.008 0.000 0.975 159 K CA 2.800 59.103 56.287 0.028 0.000 0.973 159 K CB -1.274 31.236 32.500 0.016 0.000 0.867 159 K HN 0.440 nan 8.250 nan 0.000 0.470 160 V N 0.974 120.875 119.914 -0.022 0.000 2.307 160 V HA -0.230 3.902 4.120 0.020 0.000 0.245 160 V C 2.566 178.599 176.094 -0.101 0.000 1.045 160 V CA 1.782 64.036 62.300 -0.077 0.000 1.024 160 V CB -0.567 31.212 31.823 -0.072 0.000 0.651 160 V HN 0.235 nan 8.190 nan 0.000 0.449 161 L N -0.857 120.403 121.223 0.061 0.000 2.012 161 L HA -0.196 4.155 4.340 0.020 0.000 0.210 161 L C 2.734 179.739 176.870 0.225 0.000 1.073 161 L CA 1.857 56.854 54.840 0.262 0.000 0.748 161 L CB -0.750 41.437 42.059 0.214 0.000 0.891 161 L HN 0.356 nan 8.230 nan 0.000 0.431 162 H N 0.295 119.380 119.070 0.024 0.000 2.256 162 H HA -0.119 4.449 4.556 0.020 0.000 0.301 162 H C 2.265 177.552 175.328 -0.068 0.000 1.062 162 H CA 1.614 57.666 56.048 0.007 0.000 1.283 162 H CB -0.157 29.609 29.762 0.008 0.000 1.379 162 H HN 0.280 nan 8.280 nan 0.000 0.493 163 E N 0.090 120.295 120.200 0.008 0.000 2.118 163 E HA -0.193 4.169 4.350 0.020 0.000 0.195 163 E C 2.048 178.521 176.600 -0.212 0.000 0.992 163 E CA 1.184 57.525 56.400 -0.099 0.000 0.804 163 E CB -0.350 29.303 29.700 -0.079 0.000 0.741 163 E HN 0.421 nan 8.360 nan 0.000 0.458 164 N N -0.321 118.136 118.700 -0.405 0.000 2.142 164 N HA -0.097 4.655 4.740 0.020 0.000 0.186 164 N C 0.640 175.611 175.510 -0.899 0.000 1.023 164 N CA 1.151 53.693 53.050 -0.847 0.000 0.852 164 N CB 0.104 37.694 38.487 -1.495 0.000 0.998 164 N HN 0.086 nan 8.380 nan 0.000 0.424 165 F N -0.832 119.149 119.950 0.051 0.000 2.880 165 F HA 0.331 4.869 4.527 0.019 0.000 0.328 165 F C 0.970 176.811 175.800 0.068 0.000 1.146 165 F CA -0.061 57.971 58.000 0.054 0.000 1.135 165 F CB -0.424 38.611 39.000 0.059 0.000 1.151 165 F HN 0.007 nan 8.300 nan 0.000 0.523 166 E N 1.634 121.916 120.200 0.136 0.000 3.966 166 E HA -0.384 3.978 4.350 0.020 0.000 0.204 166 E C 0.200 177.025 176.600 0.374 0.000 1.215 166 E CA 1.595 58.034 56.400 0.066 0.000 2.203 166 E CB -1.240 28.481 29.700 0.036 0.000 1.837 166 E HN 0.177 nan 8.360 nan 0.000 0.327 167 I N -0.254 120.499 120.570 0.304 0.000 7.304 167 I HA -0.157 4.025 4.170 0.020 0.000 0.129 167 I C -0.674 175.583 176.117 0.232 0.000 1.838 167 I CA 0.715 62.192 61.300 0.294 0.000 2.037 167 I CB -0.113 38.076 38.000 0.316 0.000 3.630 167 I HN 0.771 nan 8.210 nan 0.000 0.169 168 V N 3.016 123.025 119.914 0.159 0.000 2.361 168 V HA 0.770 4.901 4.120 0.020 0.000 0.252 168 V C -0.114 176.041 176.094 0.102 0.000 0.986 168 V CA -0.058 62.315 62.300 0.122 0.000 1.033 168 V CB 1.027 32.907 31.823 0.096 0.000 1.282 168 V HN 0.777 nan 8.190 nan 0.000 0.514 169 E N 1.042 121.302 120.200 0.100 0.000 4.713 169 E HA 0.283 4.645 4.350 0.020 0.000 0.261 169 E C -0.252 176.420 176.600 0.119 0.000 1.145 169 E CA 0.204 56.663 56.400 0.099 0.000 0.894 169 E CB -0.515 29.251 29.700 0.110 0.000 0.909 169 E HN 1.025 nan 8.360 nan 0.000 0.520 170 G N 2.187 111.034 108.800 0.078 0.000 2.617 170 G HA2 0.793 4.765 3.960 0.020 0.000 0.306 170 G HA3 0.793 4.765 3.960 0.020 0.000 0.306 170 G C -0.878 174.056 174.900 0.057 0.000 1.360 170 G CA -0.600 44.538 45.100 0.064 0.000 0.983 170 G HN 0.358 nan 8.290 nan 0.000 0.496 171 L N 0.339 121.602 121.223 0.068 0.000 2.403 171 L HA 1.031 5.383 4.340 0.020 0.000 0.253 171 L C -0.527 176.367 176.870 0.039 0.000 1.045 171 L CA -1.255 53.619 54.840 0.057 0.000 0.845 171 L CB 2.298 44.411 42.059 0.090 0.000 1.447 171 L HN 0.870 nan 8.230 nan 0.000 0.411 172 M N -0.933 118.687 119.600 0.034 0.000 2.773 172 M HA 0.885 5.377 4.480 0.020 0.000 0.270 172 M C -1.538 174.792 176.300 0.050 0.000 1.238 172 M CA -0.262 55.055 55.300 0.028 0.000 0.832 172 M CB 2.156 34.757 32.600 0.001 0.000 1.672 172 M HN 0.520 nan 8.290 nan 0.000 0.480 173 T N 0.154 114.740 114.554 0.053 0.000 3.071 173 T HA 0.611 4.973 4.350 0.020 0.000 0.311 173 T C -1.107 173.651 174.700 0.097 0.000 1.042 173 T CA -0.709 61.462 62.100 0.118 0.000 1.028 173 T CB 1.816 70.775 68.868 0.151 0.000 1.068 173 T HN 0.731 nan 8.240 nan 0.000 0.451 174 T N 2.421 117.064 114.554 0.148 0.000 2.794 174 T HA 0.478 4.840 4.350 0.020 0.000 0.280 174 T C 0.239 175.072 174.700 0.222 0.000 0.987 174 T CA -0.597 61.592 62.100 0.149 0.000 0.993 174 T CB 0.958 69.906 68.868 0.133 0.000 0.939 174 T HN 0.472 nan 8.240 nan 0.000 0.449 175 V N 4.309 124.306 119.914 0.138 0.000 2.304 175 V HA 0.312 4.444 4.120 0.020 0.000 0.262 175 V C 0.047 176.228 176.094 0.145 0.000 1.061 175 V CA -0.709 61.651 62.300 0.099 0.000 0.872 175 V CB -0.614 31.184 31.823 -0.042 0.000 1.077 175 V HN 0.880 nan 8.190 nan 0.000 0.480 176 H N 3.096 122.239 119.070 0.121 0.000 2.615 176 H HA 0.914 5.481 4.556 0.018 0.000 0.346 176 H C -0.037 175.334 175.328 0.071 0.000 1.200 176 H CA 0.306 56.427 56.048 0.122 0.000 1.264 176 H CB 1.933 31.790 29.762 0.158 0.000 1.699 176 H HN 0.792 nan 8.280 nan 0.000 0.567 177 A N 0.753 123.458 122.820 -0.191 0.000 2.524 177 A HA 0.691 5.023 4.320 0.020 0.000 0.303 177 A C -0.430 177.218 177.584 0.107 0.000 1.195 177 A CA -0.150 51.926 52.037 0.064 0.000 0.651 177 A CB 0.243 19.204 19.000 -0.065 0.000 1.323 177 A HN 1.259 nan 8.150 nan 0.000 0.479 178 V N -2.734 117.253 119.914 0.122 0.000 0.691 178 V HA 0.039 4.171 4.120 0.020 0.000 0.092 178 V C 0.781 176.993 176.094 0.196 0.000 0.768 178 V CA 0.678 63.071 62.300 0.154 0.000 3.097 178 V CB -2.289 29.619 31.823 0.142 0.000 0.181 178 V HN 2.989 nan 8.190 nan 0.000 0.063 179 T N -0.180 114.484 114.554 0.183 0.000 0.546 179 T HA 0.205 4.567 4.350 0.020 0.000 0.773 179 T C -0.112 174.650 174.700 0.104 0.000 0.992 179 T CA 0.987 63.172 62.100 0.141 0.000 4.074 179 T CB -0.523 68.426 68.868 0.135 0.000 2.301 179 T HN 2.549 nan 8.240 nan 0.000 0.397 180 A N 4.343 127.219 122.820 0.092 0.000 2.363 180 A HA 0.768 5.100 4.320 0.020 0.000 0.270 180 A C 1.325 178.949 177.584 0.066 0.000 1.121 180 A CA 0.905 52.990 52.037 0.080 0.000 0.800 180 A CB 0.396 19.447 19.000 0.085 0.000 1.052 180 A HN 1.692 nan 8.150 nan 0.000 0.493 181 T N -0.942 113.648 114.554 0.060 0.000 4.888 181 T HA -0.126 4.236 4.350 0.020 0.000 0.295 181 T C 0.306 175.038 174.700 0.054 0.000 1.883 181 T CA -0.200 61.931 62.100 0.051 0.000 2.937 181 T CB -1.083 67.810 68.868 0.043 0.000 0.636 181 T HN 0.650 nan 8.240 nan 0.000 0.492 182 Q N 2.527 122.360 119.800 0.056 0.000 2.413 182 Q HA 0.209 4.561 4.340 0.020 0.000 0.298 182 Q C -0.363 175.669 176.000 0.054 0.000 1.186 182 Q CA 0.814 56.650 55.803 0.055 0.000 1.014 182 Q CB 0.291 29.064 28.738 0.059 0.000 1.130 182 Q HN 0.320 nan 8.270 nan 0.000 0.410 183 K N 1.351 121.781 120.400 0.051 0.000 2.118 183 K HA 0.148 4.480 4.320 0.020 0.000 0.267 183 K C -0.303 176.322 176.600 0.042 0.000 0.991 183 K CA -0.336 55.979 56.287 0.047 0.000 0.916 183 K CB 0.920 33.447 32.500 0.045 0.000 1.041 183 K HN 0.411 nan 8.250 nan 0.000 0.455 184 T N 0.690 115.268 114.554 0.040 0.000 2.817 184 T HA 0.285 4.646 4.350 0.020 0.000 0.295 184 T C 0.679 175.398 174.700 0.031 0.000 0.958 184 T CA -0.207 61.915 62.100 0.035 0.000 1.157 184 T CB -0.190 68.698 68.868 0.034 0.000 0.898 184 T HN 0.573 nan 8.240 nan 0.000 0.536 185 V N 0.701 120.632 119.914 0.029 0.000 0.686 185 V HA -0.203 3.929 4.120 0.020 0.000 0.092 185 V C -0.659 175.451 176.094 0.028 0.000 0.861 185 V CA 0.626 62.941 62.300 0.026 0.000 3.114 185 V CB -1.888 29.949 31.823 0.024 0.000 0.238 185 V HN 1.039 nan 8.190 nan 0.000 0.177 186 D N 0.234 120.652 120.400 0.030 0.000 2.878 186 D HA 0.697 5.349 4.640 0.020 0.000 0.211 186 D C 0.077 176.402 176.300 0.042 0.000 1.271 186 D CA 0.783 54.805 54.000 0.037 0.000 0.845 186 D CB 1.659 42.479 40.800 0.033 0.000 1.679 186 D HN 1.183 nan 8.370 nan 0.000 0.536 187 G N 0.793 109.626 108.800 0.054 0.000 2.696 187 G HA2 0.464 4.436 3.960 0.020 0.000 0.151 187 G HA3 0.464 4.436 3.960 0.020 0.000 0.151 187 G C -1.860 173.083 174.900 0.072 0.000 1.197 187 G CA -0.400 44.733 45.100 0.054 0.000 1.053 187 G HN 0.427 nan 8.290 nan 0.000 0.546 188 P HA 0.211 nan 4.420 nan 0.000 0.210 188 P C 0.915 178.259 177.300 0.074 0.000 1.141 188 P CA 2.441 65.567 63.100 0.043 0.000 0.757 188 P CB 0.247 31.957 31.700 0.016 0.000 0.567 189 S N -2.633 113.098 115.700 0.051 0.000 6.964 189 S HA 0.267 4.749 4.470 0.020 0.000 0.093 189 S C -0.475 174.147 174.600 0.035 0.000 1.453 189 S CA 1.130 59.373 58.200 0.072 0.000 0.936 189 S CB -1.549 61.740 63.200 0.149 0.000 0.774 189 S HN 1.305 nan 8.310 nan 0.000 0.532 190 A N 0.586 123.408 122.820 0.003 0.000 2.438 190 A HA 0.303 4.635 4.320 0.020 0.000 0.686 190 A C -0.669 176.889 177.584 -0.043 0.000 0.142 190 A CA 0.221 52.238 52.037 -0.034 0.000 0.029 190 A CB -1.516 17.476 19.000 -0.014 0.000 3.973 190 A HN 1.270 nan 8.150 nan 0.000 0.548 191 K N 0.729 121.092 120.400 -0.063 0.000 2.464 191 K HA 0.153 4.485 4.320 0.020 0.000 0.265 191 K C 0.439 177.026 176.600 -0.022 0.000 1.055 191 K CA 1.365 57.614 56.287 -0.062 0.000 1.161 191 K CB -0.087 32.383 32.500 -0.050 0.000 0.804 191 K HN 0.803 nan 8.250 nan 0.000 0.486 192 D N 0.515 120.900 120.400 -0.025 0.000 2.619 192 D HA -0.175 4.477 4.640 0.020 0.000 0.181 192 D C 0.225 176.639 176.300 0.190 0.000 0.913 192 D CA 1.201 55.227 54.000 0.045 0.000 0.996 192 D CB -0.937 39.880 40.800 0.030 0.000 1.043 192 D HN 0.922 nan 8.370 nan 0.000 0.466 193 W N -0.569 120.712 121.300 -0.031 0.000 1.636 193 W HA -0.396 4.276 4.660 0.021 0.000 0.269 193 W C 1.042 177.542 176.519 -0.033 0.000 1.819 193 W CA 1.311 58.638 57.345 -0.030 0.000 2.155 193 W CB -1.327 28.113 29.460 -0.033 0.000 1.018 193 W HN 0.033 nan 8.180 nan 0.000 0.439 194 R N 1.208 121.865 120.500 0.262 0.000 3.569 194 R HA -0.181 4.171 4.340 0.020 0.000 0.260 194 R C 0.704 177.050 176.300 0.076 0.000 1.078 194 R CA 2.182 58.327 56.100 0.075 0.000 0.716 194 R CB -1.626 28.701 30.300 0.045 0.000 1.088 194 R HN 1.059 nan 8.270 nan 0.000 0.473 195 G N -0.360 108.497 108.800 0.096 0.000 2.440 195 G HA2 -0.323 3.649 3.960 0.020 0.000 0.352 195 G HA3 -0.323 3.649 3.960 0.020 0.000 0.352 195 G C 1.085 176.035 174.900 0.083 0.000 0.852 195 G CA 0.993 46.138 45.100 0.075 0.000 0.730 195 G HN 1.131 nan 8.290 nan 0.000 0.512 196 G N -0.498 108.356 108.800 0.090 0.000 2.042 196 G HA2 -0.220 3.752 3.960 0.020 0.000 0.249 196 G HA3 -0.220 3.752 3.960 0.020 0.000 0.249 196 G C 0.928 175.865 174.900 0.061 0.000 0.736 196 G CA 0.649 45.791 45.100 0.069 0.000 0.950 196 G HN 0.694 nan 8.290 nan 0.000 0.402 197 R N -0.006 120.515 120.500 0.036 0.000 2.633 197 R HA 0.361 4.713 4.340 0.020 0.000 0.348 197 R C 1.378 177.689 176.300 0.019 0.000 1.100 197 R CA 0.309 56.425 56.100 0.026 0.000 1.068 197 R CB 0.694 30.993 30.300 -0.002 0.000 1.351 197 R HN 0.458 nan 8.270 nan 0.000 0.575 198 G N -1.185 107.631 108.800 0.027 0.000 3.400 198 G HA2 0.556 4.528 3.960 0.020 0.000 0.167 198 G HA3 0.556 4.528 3.960 0.020 0.000 0.167 198 G C -0.189 174.730 174.900 0.033 0.000 1.196 198 G CA 0.387 45.503 45.100 0.027 0.000 1.174 198 G HN 0.168 nan 8.290 nan 0.000 0.681 199 A N -1.804 121.038 122.820 0.036 0.000 3.474 199 A HA 0.356 4.688 4.320 0.020 0.000 0.237 199 A C 1.983 179.589 177.584 0.036 0.000 1.301 199 A CA 2.111 54.172 52.037 0.040 0.000 1.165 199 A CB -1.523 17.499 19.000 0.038 0.000 0.863 199 A HN 2.174 nan 8.150 nan 0.000 0.417 200 A N -0.317 122.521 122.820 0.030 0.000 1.881 200 A HA 0.444 4.776 4.320 0.020 0.000 0.210 200 A C 0.996 178.594 177.584 0.023 0.000 1.239 200 A CA 1.753 53.806 52.037 0.026 0.000 0.629 200 A CB -0.428 18.586 19.000 0.023 0.000 0.906 200 A HN 1.077 nan 8.150 nan 0.000 0.460 201 Q N 0.649 120.461 119.800 0.020 0.000 2.261 201 Q HA 0.531 4.883 4.340 0.020 0.000 0.252 201 Q C -0.604 175.406 176.000 0.016 0.000 0.915 201 Q CA -0.536 55.277 55.803 0.016 0.000 0.915 201 Q CB 0.550 29.297 28.738 0.014 0.000 1.204 201 Q HN 0.372 nan 8.270 nan 0.000 0.421 202 N N 0.880 119.589 118.700 0.014 0.000 4.111 202 N HA -0.153 4.599 4.740 0.020 0.000 0.311 202 N C -1.297 174.225 175.510 0.020 0.000 2.201 202 N CA 0.286 53.343 53.050 0.012 0.000 2.853 202 N CB -0.037 38.453 38.487 0.005 0.000 0.348 202 N HN 0.845 nan 8.380 nan 0.000 0.660 203 I N 1.200 121.786 120.570 0.027 0.000 2.677 203 I HA 0.585 4.767 4.170 0.020 0.000 0.305 203 I C 0.191 176.327 176.117 0.031 0.000 0.988 203 I CA -0.717 60.610 61.300 0.045 0.000 1.260 203 I CB 1.270 39.312 38.000 0.071 0.000 1.410 203 I HN 0.383 nan 8.210 nan 0.000 0.523 204 I N 3.949 124.538 120.570 0.033 0.000 2.390 204 I HA 0.459 4.641 4.170 0.020 0.000 0.283 204 I C -2.447 173.635 176.117 -0.059 0.000 1.016 204 I CA -2.260 59.032 61.300 -0.013 0.000 1.151 204 I CB 0.382 38.371 38.000 -0.018 0.000 1.293 204 I HN 0.419 nan 8.210 nan 0.000 0.458 205 P HA 0.204 nan 4.420 nan 0.000 0.269 205 P C -0.104 177.059 177.300 -0.229 0.000 1.217 205 P CA 0.319 63.271 63.100 -0.245 0.000 0.783 205 P CB 1.026 32.590 31.700 -0.227 0.000 0.898 206 S N -0.882 114.640 115.700 -0.296 0.000 2.744 206 S HA 0.420 4.901 4.470 0.020 0.000 0.284 206 S C -1.032 173.443 174.600 -0.208 0.000 0.979 206 S CA -0.744 57.332 58.200 -0.206 0.000 0.870 206 S CB -0.230 62.880 63.200 -0.151 0.000 1.094 206 S HN 0.695 nan 8.310 nan 0.000 0.458 207 S N 0.574 116.187 115.700 -0.144 0.000 2.638 207 S HA 1.011 5.493 4.470 0.020 0.000 0.302 207 S C -0.060 174.480 174.600 -0.100 0.000 1.096 207 S CA -0.098 58.028 58.200 -0.123 0.000 0.953 207 S CB 1.402 64.543 63.200 -0.097 0.000 1.107 207 S HN 2.584 nan 8.310 nan 0.000 0.503 208 T N -2.233 112.266 114.554 -0.091 0.000 2.630 208 T HA 0.405 4.767 4.350 0.020 0.000 0.283 208 T C 0.201 174.852 174.700 -0.082 0.000 1.906 208 T CA -0.292 61.758 62.100 -0.083 0.000 0.971 208 T CB -0.411 68.400 68.868 -0.096 0.000 2.057 208 T HN 2.176 nan 8.240 nan 0.000 0.492 209 G N 1.131 109.883 108.800 -0.080 0.000 2.930 209 G HA2 0.408 4.380 3.960 0.020 0.000 0.322 209 G HA3 0.408 4.380 3.960 0.020 0.000 0.322 209 G C 0.621 175.466 174.900 -0.092 0.000 0.250 209 G CA 0.683 45.733 45.100 -0.084 0.000 1.215 209 G HN 1.613 nan 8.290 nan 0.000 0.231 210 A N 2.750 125.524 122.820 -0.075 0.000 1.754 210 A HA 0.835 5.167 4.320 0.020 0.000 0.168 210 A C 2.064 179.614 177.584 -0.057 0.000 1.570 210 A CA 0.943 52.936 52.037 -0.073 0.000 2.038 210 A CB -0.783 18.181 19.000 -0.059 0.000 2.116 210 A HN 1.661 nan 8.150 nan 0.000 1.083 211 A N 0.026 122.819 122.820 -0.044 0.000 1.828 211 A HA -0.043 4.289 4.320 0.020 0.000 0.215 211 A C 2.017 179.579 177.584 -0.035 0.000 1.203 211 A CA 2.156 54.171 52.037 -0.036 0.000 0.614 211 A CB -0.886 18.099 19.000 -0.025 0.000 0.844 211 A HN 0.443 nan 8.150 nan 0.000 0.445 212 K N -0.507 119.874 120.400 -0.033 0.000 2.007 212 K HA -0.336 3.996 4.320 0.020 0.000 0.231 212 K C 2.266 178.846 176.600 -0.034 0.000 1.044 212 K CA 2.008 58.277 56.287 -0.031 0.000 0.996 212 K CB -1.217 31.263 32.500 -0.033 0.000 0.738 212 K HN 0.518 nan 8.250 nan 0.000 0.447 213 A N 0.970 123.765 122.820 -0.042 0.000 1.842 213 A HA -0.199 4.133 4.320 0.020 0.000 0.217 213 A C 2.413 179.974 177.584 -0.038 0.000 1.206 213 A CA 2.611 54.621 52.037 -0.045 0.000 0.630 213 A CB -1.103 17.864 19.000 -0.054 0.000 0.839 213 A HN 0.148 nan 8.150 nan 0.000 0.447 214 V N -0.240 119.650 119.914 -0.040 0.000 2.322 214 V HA -0.456 3.676 4.120 0.020 0.000 0.258 214 V C 2.665 178.747 176.094 -0.020 0.000 1.102 214 V CA 2.809 65.090 62.300 -0.033 0.000 1.106 214 V CB -1.786 30.012 31.823 -0.042 0.000 0.784 214 V HN 0.832 nan 8.190 nan 0.000 0.461 215 G N -1.040 107.749 108.800 -0.019 0.000 2.732 215 G HA2 -0.444 3.528 3.960 0.020 0.000 0.222 215 G HA3 -0.444 3.528 3.960 0.020 0.000 0.222 215 G C 1.456 176.362 174.900 0.010 0.000 1.203 215 G CA 1.579 46.677 45.100 -0.004 0.000 0.780 215 G HN 0.543 nan 8.290 nan 0.000 0.621 216 K N -0.311 120.089 120.400 -0.001 0.000 2.242 216 K HA -0.099 4.233 4.320 0.020 0.000 0.206 216 K C 1.544 178.173 176.600 0.049 0.000 1.045 216 K CA 1.107 57.399 56.287 0.007 0.000 0.930 216 K CB -0.187 32.288 32.500 -0.042 0.000 0.726 216 K HN 0.346 nan 8.250 nan 0.000 0.462 217 V N 1.486 121.427 119.914 0.044 0.000 3.067 217 V HA 0.144 4.276 4.120 0.020 0.000 0.388 217 V C 0.290 176.418 176.094 0.057 0.000 1.330 217 V CA -0.266 62.075 62.300 0.068 0.000 1.501 217 V CB -0.630 31.224 31.823 0.051 0.000 1.382 217 V HN 0.254 nan 8.190 nan 0.000 0.532 218 I N 2.010 122.618 120.570 0.064 0.000 5.746 218 I HA -0.072 4.110 4.170 0.020 0.000 0.132 218 I C -1.691 174.466 176.117 0.067 0.000 1.816 218 I CA -0.272 61.073 61.300 0.075 0.000 2.037 218 I CB 0.066 38.120 38.000 0.089 0.000 3.385 218 I HN 0.294 nan 8.210 nan 0.000 0.169 219 P HA -0.201 nan 4.420 nan 0.000 0.215 219 P C 1.375 178.719 177.300 0.074 0.000 1.153 219 P CA 1.878 65.007 63.100 0.048 0.000 0.853 219 P CB 0.380 32.104 31.700 0.040 0.000 0.788 220 E N 0.103 120.364 120.200 0.101 0.000 2.517 220 E HA -0.287 4.074 4.350 0.020 0.000 0.251 220 E C 1.996 178.706 176.600 0.184 0.000 0.990 220 E CA 2.347 58.835 56.400 0.146 0.000 1.133 220 E CB -1.323 28.485 29.700 0.181 0.000 1.088 220 E HN 0.056 nan 8.360 nan 0.000 0.516 221 L N 1.387 122.761 121.223 0.251 0.000 2.034 221 L HA -0.235 4.117 4.340 0.020 0.000 0.217 221 L C 1.003 177.883 176.870 0.017 0.000 1.077 221 L CA 1.766 56.635 54.840 0.048 0.000 0.769 221 L CB -0.730 41.164 42.059 -0.275 0.000 0.890 221 L HN 0.534 nan 8.230 nan 0.000 0.435 222 D N -0.254 120.154 120.400 0.015 0.000 3.659 222 D HA -0.060 4.592 4.640 0.020 0.000 0.218 222 D C 0.836 177.144 176.300 0.014 0.000 1.220 222 D CA 1.242 55.247 54.000 0.007 0.000 0.803 222 D CB 0.217 41.025 40.800 0.013 0.000 1.180 222 D HN 0.524 nan 8.370 nan 0.000 0.610 223 G N 4.748 113.551 108.800 0.005 0.000 3.330 223 G HA2 -0.236 3.736 3.960 0.020 0.000 0.197 223 G HA3 -0.236 3.736 3.960 0.020 0.000 0.197 223 G C 0.685 175.592 174.900 0.012 0.000 1.284 223 G CA 0.067 45.174 45.100 0.011 0.000 0.921 223 G HN 0.513 nan 8.290 nan 0.000 0.466 224 K N 1.473 121.883 120.400 0.018 0.000 2.773 224 K HA 0.419 4.751 4.320 0.020 0.000 0.222 224 K C 0.173 176.781 176.600 0.013 0.000 0.985 224 K CA 0.640 56.942 56.287 0.024 0.000 1.126 224 K CB -0.061 32.463 32.500 0.040 0.000 0.919 224 K HN 0.459 nan 8.250 nan 0.000 0.487 225 L N -1.267 119.959 121.223 0.004 0.000 2.671 225 L HA 0.352 4.704 4.340 0.020 0.000 0.259 225 L C -0.759 176.109 176.870 -0.004 0.000 1.021 225 L CA -0.724 54.116 54.840 -0.001 0.000 0.871 225 L CB 2.649 44.697 42.059 -0.018 0.000 1.472 225 L HN -0.038 nan 8.230 nan 0.000 0.410 226 T N -0.234 114.318 114.554 -0.004 0.000 2.831 226 T HA 0.693 5.055 4.350 0.020 0.000 0.333 226 T C -1.536 173.158 174.700 -0.010 0.000 1.684 226 T CA 0.070 62.164 62.100 -0.010 0.000 1.049 226 T CB 1.807 70.672 68.868 -0.005 0.000 1.518 226 T HN 0.957 nan 8.240 nan 0.000 0.491 227 G N 2.704 111.491 108.800 -0.022 0.000 2.690 227 G HA2 0.733 4.705 3.960 0.020 0.000 0.293 227 G HA3 0.733 4.705 3.960 0.020 0.000 0.293 227 G C -1.025 173.849 174.900 -0.043 0.000 1.399 227 G CA -0.647 44.437 45.100 -0.026 0.000 0.890 227 G HN 0.977 nan 8.290 nan 0.000 0.485 228 M N 0.486 120.061 119.600 -0.042 0.000 2.622 228 M HA 0.875 5.366 4.480 0.020 0.000 0.276 228 M C -1.731 174.511 176.300 -0.097 0.000 1.265 228 M CA -1.009 54.233 55.300 -0.096 0.000 0.850 228 M CB 1.761 34.285 32.600 -0.126 0.000 1.720 228 M HN 1.402 nan 8.290 nan 0.000 0.465 229 A N 1.604 124.304 122.820 -0.200 0.000 2.515 229 A HA 0.886 5.218 4.320 0.020 0.000 0.296 229 A C -2.124 175.276 177.584 -0.307 0.000 1.094 229 A CA -0.531 51.418 52.037 -0.146 0.000 0.718 229 A CB 1.521 20.483 19.000 -0.064 0.000 1.307 229 A HN 0.728 nan 8.150 nan 0.000 0.408 230 F N 0.370 120.331 119.950 0.018 0.000 2.467 230 F HA 0.666 5.201 4.527 0.014 0.000 0.336 230 F C 0.525 176.366 175.800 0.067 0.000 1.123 230 F CA -0.308 57.705 58.000 0.022 0.000 0.964 230 F CB 2.164 41.168 39.000 0.006 0.000 1.136 230 F HN 0.506 nan 8.300 nan 0.000 0.447 231 R N 2.017 122.639 120.500 0.204 0.000 2.265 231 R HA 0.585 4.937 4.340 0.020 0.000 0.328 231 R C -0.916 175.470 176.300 0.143 0.000 0.969 231 R CA -0.603 55.612 56.100 0.193 0.000 0.832 231 R CB 1.668 32.062 30.300 0.157 0.000 1.139 231 R HN 0.569 nan 8.270 nan 0.000 0.457 232 V N 4.974 124.960 119.914 0.121 0.000 2.863 232 V HA 0.455 4.587 4.120 0.020 0.000 0.307 232 V C -1.672 174.462 176.094 0.067 0.000 1.061 232 V CA -2.218 60.127 62.300 0.075 0.000 1.024 232 V CB 1.647 33.498 31.823 0.046 0.000 1.049 232 V HN 0.772 nan 8.190 nan 0.000 0.471 233 P HA -0.046 nan 4.420 nan 0.000 0.234 233 P C 0.636 177.961 177.300 0.042 0.000 1.162 233 P CA 0.505 63.633 63.100 0.047 0.000 0.759 233 P CB -0.627 31.096 31.700 0.037 0.000 0.813 234 T N 3.327 117.902 114.554 0.035 0.000 2.831 234 T HA 0.051 4.413 4.350 0.020 0.000 0.291 234 T C -1.145 173.568 174.700 0.022 0.000 0.981 234 T CA -0.672 61.440 62.100 0.020 0.000 1.174 234 T CB 0.574 69.442 68.868 0.001 0.000 0.929 234 T HN 0.165 nan 8.240 nan 0.000 0.532 235 P HA -0.129 nan 4.420 nan 0.000 0.202 235 P C 1.119 178.438 177.300 0.031 0.000 1.171 235 P CA 1.029 64.153 63.100 0.042 0.000 0.925 235 P CB 0.289 32.017 31.700 0.045 0.000 0.760 236 D N -0.225 120.190 120.400 0.024 0.000 2.188 236 D HA -0.030 4.621 4.640 0.020 0.000 0.239 236 D C 0.291 176.552 176.300 -0.066 0.000 1.059 236 D CA 0.457 54.468 54.000 0.018 0.000 0.931 236 D CB -0.753 40.072 40.800 0.040 0.000 1.011 236 D HN -0.120 nan 8.370 nan 0.000 0.424 237 V N 0.386 120.266 119.914 -0.056 0.000 2.843 237 V HA 0.238 4.370 4.120 0.020 0.000 0.305 237 V C 0.145 176.090 176.094 -0.247 0.000 1.120 237 V CA -0.117 62.117 62.300 -0.110 0.000 1.254 237 V CB 0.480 32.310 31.823 0.013 0.000 0.901 237 V HN 0.211 nan 8.190 nan 0.000 0.503 238 S N 2.293 117.724 115.700 -0.448 0.000 2.547 238 S HA 0.605 5.087 4.470 0.020 0.000 0.281 238 S C -0.602 173.681 174.600 -0.530 0.000 1.118 238 S CA -0.513 57.295 58.200 -0.652 0.000 0.947 238 S CB 1.859 64.230 63.200 -1.381 0.000 1.053 238 S HN 1.267 nan 8.310 nan 0.000 0.482 239 V N 3.811 123.510 119.914 -0.358 0.000 2.417 239 V HA 0.787 4.918 4.120 0.020 0.000 0.291 239 V C -0.256 175.758 176.094 -0.133 0.000 1.024 239 V CA -0.531 61.523 62.300 -0.411 0.000 0.861 239 V CB 1.337 32.707 31.823 -0.756 0.000 0.985 239 V HN 0.746 nan 8.190 nan 0.000 0.436 240 V N 6.513 126.373 119.914 -0.089 0.000 2.481 240 V HA 0.601 4.733 4.120 0.020 0.000 0.286 240 V C -0.463 175.576 176.094 -0.092 0.000 1.042 240 V CA -0.182 62.085 62.300 -0.054 0.000 0.928 240 V CB 1.585 33.381 31.823 -0.044 0.000 0.986 240 V HN 1.049 nan 8.190 nan 0.000 0.462 241 D N 4.780 125.143 120.400 -0.063 0.000 2.248 241 D HA 0.514 5.166 4.640 0.020 0.000 0.246 241 D C -1.198 175.082 176.300 -0.033 0.000 1.027 241 D CA -0.321 53.640 54.000 -0.065 0.000 0.853 241 D CB 2.092 42.846 40.800 -0.077 0.000 1.243 241 D HN 0.702 nan 8.370 nan 0.000 0.462 242 L N 1.802 123.002 121.223 -0.037 0.000 2.393 242 L HA 0.616 4.968 4.340 0.020 0.000 0.260 242 L C -1.065 175.758 176.870 -0.077 0.000 1.002 242 L CA -0.196 54.624 54.840 -0.032 0.000 0.818 242 L CB 2.350 44.399 42.059 -0.017 0.000 1.369 242 L HN 0.409 nan 8.230 nan 0.000 0.412 243 T N 1.913 116.429 114.554 -0.063 0.000 2.893 243 T HA 0.822 5.184 4.350 0.020 0.000 0.293 243 T C -0.916 173.731 174.700 -0.088 0.000 1.027 243 T CA -0.608 61.391 62.100 -0.170 0.000 0.988 243 T CB 1.716 70.612 68.868 0.046 0.000 1.043 243 T HN 0.701 nan 8.240 nan 0.000 0.461 244 V N -0.622 119.104 119.914 -0.313 0.000 3.264 244 V HA 0.875 5.006 4.120 0.020 0.000 0.294 244 V C -1.126 175.068 176.094 0.167 0.000 1.429 244 V CA -1.524 60.792 62.300 0.026 0.000 1.053 244 V CB 2.028 33.846 31.823 -0.008 0.000 1.128 244 V HN 1.208 nan 8.190 nan 0.000 0.452 245 R N 0.925 121.604 120.500 0.298 0.000 2.795 245 R HA 0.990 5.342 4.340 0.020 0.000 0.275 245 R C -1.613 174.776 176.300 0.148 0.000 0.981 245 R CA -0.431 55.847 56.100 0.297 0.000 0.917 245 R CB 2.122 32.599 30.300 0.295 0.000 1.202 245 R HN 0.951 nan 8.270 nan 0.000 0.469 246 L N 0.049 121.336 121.223 0.106 0.000 2.834 246 L HA 0.540 4.892 4.340 0.020 0.000 0.277 246 L C 0.843 177.777 176.870 0.106 0.000 0.944 246 L CA -0.677 54.233 54.840 0.117 0.000 1.065 246 L CB 0.284 42.439 42.059 0.160 0.000 1.623 246 L HN 0.674 nan 8.230 nan 0.000 0.347 247 G N -1.351 107.535 108.800 0.144 0.000 2.956 247 G HA2 0.217 4.188 3.960 0.020 0.000 0.207 247 G HA3 0.217 4.188 3.960 0.020 0.000 0.207 247 G C 0.480 175.449 174.900 0.116 0.000 1.162 247 G CA 0.827 46.001 45.100 0.122 0.000 0.796 247 G HN 0.572 nan 8.290 nan 0.000 0.527 248 K N -1.440 119.016 120.400 0.093 0.000 6.203 248 K HA -0.203 4.128 4.320 0.020 0.000 0.219 248 K C -0.048 176.599 176.600 0.079 0.000 1.545 248 K CA 0.748 57.066 56.287 0.052 0.000 0.759 248 K CB -1.137 31.395 32.500 0.054 0.000 0.651 248 K HN 0.191 nan 8.250 nan 0.000 0.535 249 E N 0.047 120.294 120.200 0.078 0.000 2.197 249 E HA -0.249 4.113 4.350 0.020 0.000 0.184 249 E C -0.890 175.760 176.600 0.082 0.000 1.439 249 E CA 1.225 57.680 56.400 0.092 0.000 0.688 249 E CB -1.660 28.120 29.700 0.134 0.000 1.090 249 E HN 0.384 nan 8.360 nan 0.000 0.341 250 C N 0.518 119.830 119.300 0.020 0.000 2.719 250 C HA 0.820 5.291 4.460 0.020 0.000 0.327 250 C C 0.214 175.209 174.990 0.008 0.000 1.238 250 C CA 0.226 59.239 59.018 -0.009 0.000 1.727 250 C CB 2.026 29.711 27.740 -0.093 0.000 2.256 250 C HN 0.704 nan 8.230 nan 0.000 0.489 251 S N 0.396 116.107 115.700 0.018 0.000 2.606 251 S HA 0.228 4.709 4.470 0.020 0.000 0.290 251 S C -0.239 174.406 174.600 0.076 0.000 1.103 251 S CA -0.425 57.795 58.200 0.034 0.000 0.870 251 S CB 0.165 63.369 63.200 0.008 0.000 1.077 251 S HN 1.243 nan 8.310 nan 0.000 0.448 252 Y N 2.906 123.222 120.300 0.028 0.000 2.274 252 Y HA -0.016 4.547 4.550 0.021 0.000 0.290 252 Y C 1.218 177.179 175.900 0.103 0.000 1.145 252 Y CA 2.169 60.302 58.100 0.055 0.000 1.203 252 Y CB -0.755 37.730 38.460 0.041 0.000 0.984 252 Y HN 0.710 nan 8.280 nan 0.000 0.533 253 D N 0.545 120.683 120.400 -0.436 0.000 2.077 253 D HA -0.199 4.452 4.640 0.020 0.000 0.193 253 D C 1.727 177.974 176.300 -0.088 0.000 0.989 253 D CA 1.714 55.459 54.000 -0.423 0.000 0.831 253 D CB -0.923 39.700 40.800 -0.296 0.000 0.979 253 D HN 0.395 nan 8.370 nan 0.000 0.449 254 D N 0.566 120.955 120.400 -0.019 0.000 2.204 254 D HA -0.190 4.462 4.640 0.020 0.000 0.189 254 D C 2.032 178.412 176.300 0.133 0.000 1.006 254 D CA 1.181 55.217 54.000 0.059 0.000 0.855 254 D CB -0.188 40.663 40.800 0.085 0.000 0.946 254 D HN 0.119 nan 8.370 nan 0.000 0.448 255 I N 0.896 121.587 120.570 0.202 0.000 2.091 255 I HA -0.369 3.813 4.170 0.020 0.000 0.239 255 I C 1.960 178.237 176.117 0.266 0.000 1.061 255 I CA 1.899 63.383 61.300 0.308 0.000 1.317 255 I CB -0.333 37.855 38.000 0.314 0.000 1.031 255 I HN 0.153 nan 8.210 nan 0.000 0.401 256 K N 1.493 122.107 120.400 0.357 0.000 2.113 256 K HA -0.152 4.179 4.320 0.020 0.000 0.208 256 K C 2.081 178.758 176.600 0.128 0.000 1.047 256 K CA 1.651 58.222 56.287 0.474 0.000 0.928 256 K CB -0.718 32.209 32.500 0.712 0.000 0.716 256 K HN 0.403 nan 8.250 nan 0.000 0.446 257 A N 1.991 124.836 122.820 0.043 0.000 1.858 257 A HA -0.036 4.296 4.320 0.020 0.000 0.216 257 A C 2.609 180.138 177.584 -0.093 0.000 1.190 257 A CA 1.828 53.809 52.037 -0.093 0.000 0.617 257 A CB -1.075 17.903 19.000 -0.036 0.000 0.827 257 A HN 0.444 nan 8.150 nan 0.000 0.443 258 A N -0.763 122.045 122.820 -0.022 0.000 1.892 258 A HA -0.234 4.098 4.320 0.020 0.000 0.218 258 A C 2.327 179.859 177.584 -0.086 0.000 1.188 258 A CA 2.267 54.274 52.037 -0.049 0.000 0.631 258 A CB -0.570 18.409 19.000 -0.036 0.000 0.822 258 A HN 0.604 nan 8.150 nan 0.000 0.447 259 M N -0.330 119.218 119.600 -0.087 0.000 2.132 259 M HA -0.148 4.344 4.480 0.020 0.000 0.263 259 M C 2.172 178.386 176.300 -0.143 0.000 1.065 259 M CA 2.259 57.467 55.300 -0.153 0.000 1.122 259 M CB -0.195 32.212 32.600 -0.322 0.000 1.365 259 M HN 0.547 nan 8.290 nan 0.000 0.411 260 K N -0.807 119.471 120.400 -0.204 0.000 1.969 260 K HA -0.195 4.136 4.320 0.020 0.000 0.216 260 K C 1.764 178.251 176.600 -0.189 0.000 1.048 260 K CA 2.295 58.376 56.287 -0.344 0.000 0.948 260 K CB -0.955 31.019 32.500 -0.878 0.000 0.726 260 K HN 0.216 nan 8.250 nan 0.000 0.442 261 T N 0.718 115.168 114.554 -0.173 0.000 2.536 261 T HA -0.247 4.114 4.350 0.020 0.000 0.263 261 T C 1.934 176.590 174.700 -0.073 0.000 1.115 261 T CA 2.449 64.488 62.100 -0.103 0.000 1.180 261 T CB -0.657 68.159 68.868 -0.086 0.000 0.864 261 T HN 0.565 nan 8.240 nan 0.000 0.419 262 A N 0.985 123.761 122.820 -0.072 0.000 1.948 262 A HA -0.160 4.172 4.320 0.020 0.000 0.220 262 A C 2.541 180.104 177.584 -0.036 0.000 1.177 262 A CA 2.781 54.787 52.037 -0.051 0.000 0.636 262 A CB -1.270 17.695 19.000 -0.059 0.000 0.815 262 A HN 0.653 nan 8.150 nan 0.000 0.449 263 S N 0.730 116.403 115.700 -0.046 0.000 2.392 263 S HA -0.337 4.145 4.470 0.020 0.000 0.225 263 S C 2.095 176.687 174.600 -0.014 0.000 1.041 263 S CA 2.187 60.380 58.200 -0.011 0.000 1.100 263 S CB -0.769 62.440 63.200 0.014 0.000 1.029 263 S HN 0.777 nan 8.310 nan 0.000 0.424 264 E N 2.437 122.624 120.200 -0.021 0.000 2.019 264 E HA -0.119 4.243 4.350 0.020 0.000 0.208 264 E C 1.937 178.515 176.600 -0.036 0.000 1.030 264 E CA 1.558 57.943 56.400 -0.025 0.000 0.856 264 E CB -1.927 27.759 29.700 -0.023 0.000 0.781 264 E HN 0.625 nan 8.360 nan 0.000 0.471 265 G N 2.654 111.436 108.800 -0.030 0.000 3.706 265 G HA2 -0.293 3.679 3.960 0.020 0.000 0.909 265 G HA3 -0.293 3.679 3.960 0.020 0.000 0.909 265 G C -0.833 174.054 174.900 -0.021 0.000 0.900 265 G CA 1.901 46.986 45.100 -0.023 0.000 0.743 265 G HN 0.466 nan 8.290 nan 0.000 1.337 266 P HA -0.088 nan 4.420 nan 0.000 0.210 266 P C 2.273 179.585 177.300 0.020 0.000 1.189 266 P CA 1.859 64.976 63.100 0.027 0.000 0.920 266 P CB -0.291 31.442 31.700 0.056 0.000 0.782 267 L N -0.471 120.797 121.223 0.074 0.000 2.085 267 L HA -0.280 4.072 4.340 0.020 0.000 0.218 267 L C 2.550 179.117 176.870 -0.505 0.000 1.080 267 L CA 2.115 57.000 54.840 0.074 0.000 0.776 267 L CB -2.300 39.873 42.059 0.190 0.000 0.891 267 L HN 0.204 nan 8.230 nan 0.000 0.437 268 Q N -1.174 118.443 119.800 -0.304 0.000 2.087 268 Q HA -0.358 3.994 4.340 0.020 0.000 0.199 268 Q C 1.625 177.360 176.000 -0.443 0.000 2.850 268 Q CA 2.364 57.961 55.803 -0.344 0.000 0.564 268 Q CB -1.481 27.076 28.738 -0.301 0.000 0.475 268 Q HN 0.654 nan 8.270 nan 0.000 0.448 269 G N -0.854 107.427 108.800 -0.865 0.000 2.956 269 G HA2 0.266 4.238 3.960 0.020 0.000 0.207 269 G HA3 0.266 4.238 3.960 0.020 0.000 0.207 269 G C -0.258 174.481 174.900 -0.268 0.000 1.162 269 G CA 0.357 45.138 45.100 -0.531 0.000 0.796 269 G HN 0.256 nan 8.290 nan 0.000 0.527 270 F N -2.024 117.972 119.950 0.077 0.000 2.588 270 F HA 0.656 5.194 4.527 0.019 0.000 0.314 270 F C 0.067 175.923 175.800 0.092 0.000 1.134 270 F CA -1.396 56.660 58.000 0.094 0.000 0.961 270 F CB 1.383 40.431 39.000 0.081 0.000 1.239 270 F HN -0.150 nan 8.300 nan 0.000 0.448 271 L N 0.859 122.239 121.223 0.262 0.000 5.556 271 L HA 0.004 4.355 4.340 0.020 0.000 0.056 271 L C 1.267 178.294 176.870 0.261 0.000 3.637 271 L CA 1.353 56.313 54.840 0.201 0.000 0.897 271 L CB -1.590 40.542 42.059 0.121 0.000 3.360 271 L HN 1.335 nan 8.230 nan 0.000 1.211 272 G N -1.092 107.845 108.800 0.228 0.000 3.298 272 G HA2 -0.347 3.625 3.960 0.020 0.000 0.260 272 G HA3 -0.347 3.625 3.960 0.020 0.000 0.260 272 G C 0.236 175.408 174.900 0.454 0.000 1.681 272 G CA 1.515 46.797 45.100 0.305 0.000 1.094 272 G HN 1.665 nan 8.290 nan 0.000 0.575 273 Y N -1.164 119.377 120.300 0.402 0.000 2.856 273 Y HA -0.286 4.277 4.550 0.021 0.000 0.466 273 Y C 2.256 178.268 175.900 0.187 0.000 1.237 273 Y CA 3.377 61.710 58.100 0.388 0.000 2.467 273 Y CB -1.165 37.461 38.460 0.276 0.000 1.214 273 Y HN 2.211 nan 8.280 nan 0.000 0.616 274 T N 0.028 114.543 114.554 -0.065 0.000 13.889 274 T HA -0.358 4.004 4.350 0.020 0.000 0.419 274 T C 0.365 174.769 174.700 -0.493 0.000 1.441 274 T CA 3.646 65.606 62.100 -0.234 0.000 2.341 274 T CB -1.422 67.368 68.868 -0.131 0.000 2.774 274 T HN 1.421 nan 8.240 nan 0.000 0.402 275 E N 0.886 120.883 120.200 -0.338 0.000 1.037 275 E HA 0.193 4.554 4.350 0.020 0.000 0.160 275 E C -0.963 175.538 176.600 -0.165 0.000 2.537 275 E CA 0.237 56.467 56.400 -0.284 0.000 1.564 275 E CB -1.012 28.517 29.700 -0.285 0.000 0.365 275 E HN 0.903 nan 8.360 nan 0.000 0.893 276 D N 2.024 122.346 120.400 -0.130 0.000 2.778 276 D HA -0.127 4.525 4.640 0.020 0.000 0.246 276 D C -0.190 176.070 176.300 -0.066 0.000 1.107 276 D CA 2.062 56.002 54.000 -0.101 0.000 0.732 276 D CB -1.438 39.282 40.800 -0.134 0.000 1.055 276 D HN 0.634 nan 8.370 nan 0.000 0.429 277 D N -0.942 119.430 120.400 -0.047 0.000 4.401 277 D HA -0.285 4.366 4.640 0.020 0.000 0.275 277 D C 1.274 177.570 176.300 -0.006 0.000 0.559 277 D CA 2.507 56.495 54.000 -0.020 0.000 1.014 277 D CB -0.952 39.840 40.800 -0.014 0.000 0.502 277 D HN 0.353 nan 8.370 nan 0.000 0.351 278 V N -0.412 119.511 119.914 0.015 0.000 3.252 278 V HA 0.216 4.348 4.120 0.020 0.000 0.320 278 V C 1.382 177.543 176.094 0.111 0.000 1.459 278 V CA 0.386 62.733 62.300 0.079 0.000 1.095 278 V CB 0.696 32.564 31.823 0.075 0.000 0.997 278 V HN 0.452 nan 8.190 nan 0.000 0.469 279 V N -0.073 119.849 119.914 0.013 0.000 0.680 279 V HA -0.437 3.695 4.120 0.020 0.000 0.092 279 V C 0.929 177.046 176.094 0.039 0.000 0.956 279 V CA 2.204 64.481 62.300 -0.037 0.000 3.134 279 V CB -1.749 30.005 31.823 -0.115 0.000 0.291 279 V HN 0.766 nan 8.190 nan 0.000 0.251 280 S N -3.503 112.277 115.700 0.134 0.000 2.490 280 S HA 0.109 4.591 4.470 0.020 0.000 0.289 280 S C 0.155 174.966 174.600 0.351 0.000 0.982 280 S CA 0.557 58.907 58.200 0.250 0.000 1.196 280 S CB -0.406 62.865 63.200 0.118 0.000 1.430 280 S HN 1.989 nan 8.310 nan 0.000 0.439 281 S N 0.730 116.624 115.700 0.324 0.000 2.743 281 S HA 0.179 4.660 4.470 0.020 0.000 0.230 281 S C 0.625 175.382 174.600 0.262 0.000 0.950 281 S CA 0.679 59.089 58.200 0.349 0.000 0.976 281 S CB -0.553 62.777 63.200 0.217 0.000 0.779 281 S HN 0.545 nan 8.310 nan 0.000 0.487 282 D N 3.384 123.933 120.400 0.249 0.000 2.240 282 D HA -0.229 4.423 4.640 0.020 0.000 0.204 282 D C 1.131 177.498 176.300 0.111 0.000 1.018 282 D CA 1.251 55.280 54.000 0.048 0.000 0.887 282 D CB -1.279 39.405 40.800 -0.193 0.000 1.087 282 D HN 0.562 nan 8.370 nan 0.000 0.464 283 F N 0.072 119.858 119.950 -0.274 0.000 2.668 283 F HA -0.234 4.303 4.527 0.017 0.000 0.215 283 F C 0.852 176.563 175.800 -0.149 0.000 1.063 283 F CA -0.309 57.553 58.000 -0.231 0.000 0.828 283 F CB -1.553 37.281 39.000 -0.277 0.000 0.701 283 F HN 0.027 nan 8.300 nan 0.000 0.693 284 I N 1.691 122.279 120.570 0.029 0.000 2.349 284 I HA 0.179 4.360 4.170 0.020 0.000 0.302 284 I C 1.082 177.127 176.117 -0.121 0.000 1.180 284 I CA 0.447 61.716 61.300 -0.051 0.000 1.405 284 I CB -0.439 37.493 38.000 -0.113 0.000 1.474 284 I HN 0.358 nan 8.210 nan 0.000 0.632 285 G N 4.185 112.901 108.800 -0.139 0.000 2.452 285 G HA2 -0.275 3.697 3.960 0.020 0.000 0.275 285 G HA3 -0.275 3.697 3.960 0.020 0.000 0.275 285 G C 0.182 174.828 174.900 -0.424 0.000 1.131 285 G CA 0.283 45.054 45.100 -0.549 0.000 1.031 285 G HN 0.692 nan 8.290 nan 0.000 0.511 286 D N -0.018 120.194 120.400 -0.312 0.000 2.146 286 D HA 0.104 4.756 4.640 0.020 0.000 0.209 286 D C 1.071 177.198 176.300 -0.288 0.000 0.973 286 D CA 1.235 55.076 54.000 -0.265 0.000 0.860 286 D CB 0.055 40.720 40.800 -0.224 0.000 1.015 286 D HN 0.641 nan 8.370 nan 0.000 0.465 287 N N -0.922 117.605 118.700 -0.290 0.000 5.407 287 N HA -0.060 4.692 4.740 0.020 0.000 0.305 287 N C -1.469 173.998 175.510 -0.071 0.000 0.777 287 N CA -0.092 52.807 53.050 -0.251 0.000 0.674 287 N CB -0.465 37.902 38.487 -0.200 0.000 1.837 287 N HN 0.041 nan 8.380 nan 0.000 0.720 288 R N -0.450 120.056 120.500 0.009 0.000 2.741 288 R HA 0.463 4.815 4.340 0.020 0.000 0.276 288 R C -0.186 176.240 176.300 0.210 0.000 1.028 288 R CA -0.442 55.727 56.100 0.115 0.000 0.865 288 R CB 0.862 31.234 30.300 0.120 0.000 1.268 288 R HN 0.126 nan 8.270 nan 0.000 0.475 289 S N -0.323 115.543 115.700 0.277 0.000 2.371 289 S HA 0.076 4.557 4.470 0.020 0.000 0.159 289 S C 0.165 174.952 174.600 0.312 0.000 1.281 289 S CA -0.108 58.284 58.200 0.321 0.000 2.161 289 S CB -0.180 63.260 63.200 0.401 0.000 0.406 289 S HN 0.506 nan 8.310 nan 0.000 0.374 290 S N 1.191 117.075 115.700 0.307 0.000 2.489 290 S HA 0.534 5.016 4.470 0.020 0.000 0.277 290 S C -0.588 174.204 174.600 0.320 0.000 1.230 290 S CA -0.722 57.656 58.200 0.296 0.000 1.053 290 S CB -0.331 63.004 63.200 0.225 0.000 0.955 290 S HN 0.462 nan 8.310 nan 0.000 0.488 291 I N 5.999 126.790 120.570 0.369 0.000 2.512 291 I HA 0.681 4.863 4.170 0.020 0.000 0.287 291 I C -1.245 175.194 176.117 0.537 0.000 1.069 291 I CA -1.016 60.536 61.300 0.419 0.000 1.056 291 I CB 1.190 39.440 38.000 0.415 0.000 1.229 291 I HN 0.681 nan 8.210 nan 0.000 0.429 292 F N 6.556 126.698 119.950 0.320 0.000 2.631 292 F HA 0.848 5.387 4.527 0.020 0.000 0.350 292 F C -1.731 174.281 175.800 0.353 0.000 1.080 292 F CA -1.061 57.146 58.000 0.346 0.000 1.026 292 F CB 1.406 40.553 39.000 0.246 0.000 1.347 292 F HN 0.469 nan 8.300 nan 0.000 0.501 293 D N 0.669 120.482 120.400 -0.978 0.000 2.859 293 D HA 0.597 5.249 4.640 0.020 0.000 0.223 293 D C 0.196 175.769 176.300 -1.210 0.000 1.218 293 D CA -0.182 53.300 54.000 -0.863 0.000 0.850 293 D CB 2.014 42.724 40.800 -0.149 0.000 1.656 293 D HN 0.758 nan 8.370 nan 0.000 0.484 294 A N 2.008 124.504 122.820 -0.540 0.000 1.904 294 A HA -0.163 4.168 4.320 0.020 0.000 0.207 294 A C 1.867 179.357 177.584 -0.157 0.000 1.231 294 A CA 1.148 53.213 52.037 0.047 0.000 0.655 294 A CB -0.408 18.940 19.000 0.580 0.000 0.875 294 A HN 0.498 nan 8.150 nan 0.000 0.478 295 K N -0.938 119.464 120.400 0.002 0.000 1.987 295 K HA -0.358 3.974 4.320 0.020 0.000 0.232 295 K C 1.926 178.427 176.600 -0.164 0.000 1.034 295 K CA 1.888 58.115 56.287 -0.100 0.000 1.013 295 K CB -1.385 31.113 32.500 -0.004 0.000 0.736 295 K HN 0.877 nan 8.250 nan 0.000 0.446 296 A N -0.327 122.451 122.820 -0.070 0.000 3.014 296 A HA -0.284 4.048 4.320 0.020 0.000 0.292 296 A C 1.087 178.619 177.584 -0.087 0.000 2.512 296 A CA 2.802 54.839 52.037 0.001 0.000 0.986 296 A CB -1.672 17.357 19.000 0.048 0.000 0.692 296 A HN 0.619 nan 8.150 nan 0.000 0.385 297 G N -1.293 107.417 108.800 -0.151 0.000 2.609 297 G HA2 0.626 4.597 3.960 0.020 0.000 0.308 297 G HA3 0.626 4.597 3.960 0.020 0.000 0.308 297 G C -0.659 174.089 174.900 -0.253 0.000 1.369 297 G CA 0.450 45.446 45.100 -0.174 0.000 0.958 297 G HN 1.666 nan 8.290 nan 0.000 0.499 298 I N 0.308 120.707 120.570 -0.285 0.000 2.571 298 I HA 0.610 4.792 4.170 0.020 0.000 0.289 298 I C -1.798 174.201 176.117 -0.196 0.000 1.115 298 I CA -0.955 60.135 61.300 -0.350 0.000 1.045 298 I CB 2.196 39.705 38.000 -0.819 0.000 1.238 298 I HN 0.303 nan 8.210 nan 0.000 0.424 299 Q N 6.559 126.276 119.800 -0.139 0.000 2.375 299 Q HA 0.764 5.116 4.340 0.020 0.000 0.271 299 Q C -1.353 174.621 176.000 -0.043 0.000 1.074 299 Q CA -0.622 55.141 55.803 -0.067 0.000 0.808 299 Q CB 2.951 31.655 28.738 -0.058 0.000 1.327 299 Q HN 0.726 nan 8.270 nan 0.000 0.441 300 L N -1.023 120.202 121.223 0.003 0.000 2.464 300 L HA 0.868 5.220 4.340 0.020 0.000 0.266 300 L C -0.328 176.569 176.870 0.044 0.000 0.965 300 L CA -0.604 54.247 54.840 0.019 0.000 0.833 300 L CB 2.007 44.095 42.059 0.048 0.000 1.296 300 L HN 0.386 nan 8.230 nan 0.000 0.405 301 S N 0.696 116.430 115.700 0.057 0.000 2.614 301 S HA 0.410 4.891 4.470 0.020 0.000 0.275 301 S C 0.549 175.194 174.600 0.075 0.000 1.161 301 S CA -0.728 57.522 58.200 0.083 0.000 0.969 301 S CB 1.402 64.682 63.200 0.133 0.000 1.059 301 S HN 0.847 nan 8.310 nan 0.000 0.482 302 K N 1.613 122.044 120.400 0.051 0.000 2.063 302 K HA -0.293 4.039 4.320 0.020 0.000 0.225 302 K C 1.463 178.080 176.600 0.028 0.000 0.954 302 K CA 2.676 58.984 56.287 0.035 0.000 0.988 302 K CB -1.321 31.201 32.500 0.036 0.000 0.842 302 K HN 0.554 nan 8.250 nan 0.000 0.475 303 T N -1.145 113.448 114.554 0.066 0.000 3.144 303 T HA 0.167 4.529 4.350 0.020 0.000 0.249 303 T C -0.700 174.097 174.700 0.161 0.000 1.089 303 T CA -0.515 61.630 62.100 0.074 0.000 0.989 303 T CB -0.268 68.642 68.868 0.070 0.000 0.992 303 T HN 0.303 nan 8.240 nan 0.000 0.540 304 F N 0.736 120.659 119.950 -0.045 0.000 2.588 304 F HA 0.659 5.197 4.527 0.019 0.000 0.314 304 F C -1.147 174.626 175.800 -0.044 0.000 1.134 304 F CA -1.026 56.949 58.000 -0.042 0.000 0.961 304 F CB 1.759 40.745 39.000 -0.023 0.000 1.239 304 F HN -0.099 nan 8.300 nan 0.000 0.448 305 V N 5.213 124.695 119.914 -0.719 0.000 3.182 305 V HA 0.686 4.818 4.120 0.020 0.000 0.308 305 V C -1.948 173.742 176.094 -0.674 0.000 1.240 305 V CA -0.716 61.271 62.300 -0.521 0.000 1.063 305 V CB 2.430 34.091 31.823 -0.270 0.000 1.076 305 V HN 0.915 nan 8.190 nan 0.000 0.446 306 K N 2.079 122.263 120.400 -0.360 0.000 2.422 306 K HA 0.830 5.162 4.320 0.020 0.000 0.251 306 K C -1.792 174.718 176.600 -0.150 0.000 0.933 306 K CA -0.377 55.752 56.287 -0.265 0.000 0.798 306 K CB 2.256 34.642 32.500 -0.190 0.000 1.238 306 K HN 1.269 nan 8.250 nan 0.000 0.428 307 V N 0.690 120.546 119.914 -0.096 0.000 3.160 307 V HA 0.792 4.923 4.120 0.020 0.000 0.310 307 V C -1.878 174.204 176.094 -0.020 0.000 1.181 307 V CA -0.608 61.679 62.300 -0.022 0.000 1.047 307 V CB 1.971 33.849 31.823 0.091 0.000 1.068 307 V HN 0.684 nan 8.190 nan 0.000 0.441 308 V N 2.306 122.221 119.914 0.002 0.000 2.925 308 V HA 0.965 5.097 4.120 0.020 0.000 0.311 308 V C -0.253 175.857 176.094 0.026 0.000 1.104 308 V CA 0.657 62.917 62.300 -0.066 0.000 0.954 308 V CB 2.359 34.053 31.823 -0.214 0.000 1.022 308 V HN 1.884 nan 8.190 nan 0.000 0.427 309 S N 5.222 120.899 115.700 -0.038 0.000 2.661 309 S HA 0.734 5.216 4.470 0.020 0.000 0.285 309 S C -1.651 172.921 174.600 -0.046 0.000 1.138 309 S CA -0.719 57.549 58.200 0.113 0.000 0.855 309 S CB 2.198 65.528 63.200 0.217 0.000 1.136 309 S HN 0.805 nan 8.310 nan 0.000 0.484 310 W N 2.050 123.388 121.300 0.064 0.000 2.600 310 W HA 0.512 5.179 4.660 0.013 0.000 0.325 310 W C -1.680 174.917 176.519 0.130 0.000 1.034 310 W CA -0.685 56.630 57.345 -0.049 0.000 1.226 310 W CB 1.903 31.070 29.460 -0.488 0.000 1.379 310 W HN 0.878 nan 8.180 nan 0.000 0.466 311 Y N 0.826 121.221 120.300 0.158 0.000 2.322 311 Y HA 0.346 4.910 4.550 0.024 0.000 0.324 311 Y C -0.673 175.327 175.900 0.166 0.000 1.027 311 Y CA -1.269 56.928 58.100 0.163 0.000 1.179 311 Y CB 0.979 39.504 38.460 0.107 0.000 1.136 311 Y HN 0.284 nan 8.280 nan 0.000 0.449 312 D N 3.924 124.383 120.400 0.098 0.000 2.483 312 D HA 0.116 4.768 4.640 0.020 0.000 0.220 312 D C 0.424 176.820 176.300 0.160 0.000 1.173 312 D CA -0.062 53.979 54.000 0.068 0.000 0.964 312 D CB 0.251 41.167 40.800 0.193 0.000 1.046 312 D HN 0.830 nan 8.370 nan 0.000 0.517 313 N N 3.295 122.012 118.700 0.027 0.000 2.036 313 N HA -0.339 4.413 4.740 0.020 0.000 0.199 313 N C 1.101 176.767 175.510 0.261 0.000 1.036 313 N CA 1.521 54.699 53.050 0.213 0.000 0.870 313 N CB -0.225 38.353 38.487 0.151 0.000 1.055 313 N HN 0.504 nan 8.380 nan 0.000 0.436 314 E N 0.168 120.506 120.200 0.229 0.000 1.983 314 E HA -0.214 4.148 4.350 0.020 0.000 0.208 314 E C 1.774 178.481 176.600 0.179 0.000 1.006 314 E CA 1.238 57.738 56.400 0.168 0.000 0.872 314 E CB -0.600 29.227 29.700 0.213 0.000 0.806 314 E HN 0.236 nan 8.360 nan 0.000 0.510 315 F N 1.467 121.529 119.950 0.187 0.000 2.120 315 F HA -0.185 4.352 4.527 0.016 0.000 0.300 315 F C 2.313 178.224 175.800 0.185 0.000 1.095 315 F CA 1.767 59.878 58.000 0.185 0.000 1.249 315 F CB -0.970 38.253 39.000 0.372 0.000 0.995 315 F HN 0.135 nan 8.300 nan 0.000 0.480 316 G N -1.296 107.810 108.800 0.510 0.000 2.511 316 G HA2 -0.368 3.603 3.960 0.020 0.000 0.216 316 G HA3 -0.368 3.603 3.960 0.020 0.000 0.216 316 G C 1.620 176.754 174.900 0.391 0.000 1.218 316 G CA 0.984 46.331 45.100 0.411 0.000 0.788 316 G HN 0.396 nan 8.290 nan 0.000 0.560 317 Y N 2.712 123.145 120.300 0.222 0.000 2.139 317 Y HA -0.252 4.309 4.550 0.019 0.000 0.282 317 Y C 3.149 179.129 175.900 0.133 0.000 1.179 317 Y CA 1.247 59.445 58.100 0.164 0.000 1.161 317 Y CB -0.752 37.797 38.460 0.147 0.000 0.970 317 Y HN 0.280 nan 8.280 nan 0.000 0.511 318 S N 0.191 115.937 115.700 0.077 0.000 2.389 318 S HA -0.385 4.097 4.470 0.020 0.000 0.229 318 S C 1.842 176.436 174.600 -0.010 0.000 1.048 318 S CA 1.766 59.937 58.200 -0.049 0.000 1.117 318 S CB -0.775 62.411 63.200 -0.023 0.000 1.020 318 S HN 0.452 nan 8.310 nan 0.000 0.430 319 Q N 0.987 120.865 119.800 0.128 0.000 2.062 319 Q HA -0.141 4.211 4.340 0.020 0.000 0.209 319 Q C 2.305 178.353 176.000 0.081 0.000 0.996 319 Q CA 1.751 57.641 55.803 0.145 0.000 0.859 319 Q CB -0.322 28.555 28.738 0.230 0.000 0.920 319 Q HN 0.311 nan 8.270 nan 0.000 0.415 320 R N -0.871 119.679 120.500 0.083 0.000 2.159 320 R HA -0.053 4.299 4.340 0.020 0.000 0.237 320 R C 2.156 178.405 176.300 -0.084 0.000 1.131 320 R CA 0.787 56.903 56.100 0.027 0.000 0.982 320 R CB -1.100 29.265 30.300 0.108 0.000 0.868 320 R HN 0.167 nan 8.270 nan 0.000 0.453 321 V N 0.430 120.216 119.914 -0.212 0.000 2.379 321 V HA -0.124 4.008 4.120 0.020 0.000 0.243 321 V C 2.055 178.068 176.094 -0.134 0.000 1.035 321 V CA 1.116 63.259 62.300 -0.261 0.000 1.035 321 V CB -0.276 31.267 31.823 -0.466 0.000 0.673 321 V HN 0.074 nan 8.190 nan 0.000 0.457 322 I N 0.450 120.959 120.570 -0.101 0.000 2.076 322 I HA -0.243 3.939 4.170 0.020 0.000 0.237 322 I C 2.362 178.453 176.117 -0.044 0.000 1.059 322 I CA 1.739 63.003 61.300 -0.059 0.000 1.317 322 I CB -1.660 36.328 38.000 -0.021 0.000 1.037 322 I HN 0.329 nan 8.210 nan 0.000 0.398 323 D N 0.728 121.123 120.400 -0.007 0.000 2.345 323 D HA -0.247 4.404 4.640 0.020 0.000 0.190 323 D C 2.186 178.470 176.300 -0.026 0.000 1.024 323 D CA 1.305 55.316 54.000 0.019 0.000 0.893 323 D CB -0.481 40.350 40.800 0.053 0.000 0.907 323 D HN 0.271 nan 8.370 nan 0.000 0.452 324 L N 0.395 121.572 121.223 -0.075 0.000 2.095 324 L HA -0.043 4.308 4.340 0.020 0.000 0.204 324 L C 2.166 178.966 176.870 -0.116 0.000 1.080 324 L CA 1.061 55.828 54.840 -0.123 0.000 0.759 324 L CB -0.890 41.090 42.059 -0.132 0.000 0.914 324 L HN 0.107 nan 8.230 nan 0.000 0.439 325 L N 0.525 121.684 121.223 -0.107 0.000 2.137 325 L HA -0.264 4.088 4.340 0.020 0.000 0.213 325 L C 2.821 179.570 176.870 -0.202 0.000 1.085 325 L CA 1.604 56.358 54.840 -0.143 0.000 0.760 325 L CB -0.391 41.593 42.059 -0.126 0.000 0.893 325 L HN 0.439 nan 8.230 nan 0.000 0.434 326 K N -1.475 118.847 120.400 -0.130 0.000 2.044 326 K HA -0.160 4.172 4.320 0.020 0.000 0.204 326 K C 2.038 178.573 176.600 -0.110 0.000 1.049 326 K CA 0.760 56.974 56.287 -0.123 0.000 0.945 326 K CB -0.647 31.817 32.500 -0.061 0.000 0.724 326 K HN 0.352 nan 8.250 nan 0.000 0.440 327 H N 1.968 120.928 119.070 -0.185 0.000 2.253 327 H HA -0.048 4.520 4.556 0.020 0.000 0.296 327 H C 2.058 177.199 175.328 -0.310 0.000 1.074 327 H CA 1.822 57.745 56.048 -0.209 0.000 1.263 327 H CB -0.231 29.397 29.762 -0.223 0.000 1.363 327 H HN 0.051 nan 8.280 nan 0.000 0.489 328 M N 0.351 119.828 119.600 -0.206 0.000 3.554 328 M HA -0.292 4.200 4.480 0.020 0.000 0.291 328 M C 2.394 178.624 176.300 -0.117 0.000 1.046 328 M CA 2.122 57.135 55.300 -0.478 0.000 1.059 328 M CB -0.545 31.869 32.600 -0.309 0.000 1.183 328 M HN 0.280 nan 8.290 nan 0.000 0.607 329 Q N 0.622 120.315 119.800 -0.178 0.000 2.078 329 Q HA -0.368 3.984 4.340 0.020 0.000 0.313 329 Q C 1.781 177.751 176.000 -0.050 0.000 1.063 329 Q CA 2.532 58.154 55.803 -0.303 0.000 0.910 329 Q CB -1.213 27.210 28.738 -0.526 0.000 0.975 329 Q HN 0.447 nan 8.270 nan 0.000 0.468 330 K N -0.278 120.054 120.400 -0.114 0.000 2.071 330 K HA -0.226 4.106 4.320 0.020 0.000 0.217 330 K C 2.074 178.650 176.600 -0.040 0.000 1.054 330 K CA 2.353 58.594 56.287 -0.076 0.000 0.937 330 K CB -0.434 31.997 32.500 -0.114 0.000 0.719 330 K HN 0.204 nan 8.250 nan 0.000 0.454 331 V N 1.813 121.674 119.914 -0.088 0.000 2.222 331 V HA -0.354 3.778 4.120 0.020 0.000 0.252 331 V C 1.923 178.105 176.094 0.147 0.000 1.060 331 V CA 2.552 64.856 62.300 0.007 0.000 1.027 331 V CB -0.714 31.174 31.823 0.109 0.000 0.644 331 V HN 0.463 nan 8.190 nan 0.000 0.448 332 D N -0.560 120.004 120.400 0.272 0.000 2.078 332 D HA -0.135 4.517 4.640 0.020 0.000 0.193 332 D C 2.388 178.762 176.300 0.122 0.000 0.990 332 D CA 1.641 55.767 54.000 0.211 0.000 0.827 332 D CB -0.628 40.339 40.800 0.277 0.000 0.975 332 D HN 0.321 nan 8.370 nan 0.000 0.451 333 S N -0.370 115.410 115.700 0.134 0.000 2.368 333 S HA -0.088 4.394 4.470 0.020 0.000 0.226 333 S C 1.014 175.642 174.600 0.047 0.000 1.044 333 S CA 1.405 59.657 58.200 0.086 0.000 1.062 333 S CB -0.653 62.599 63.200 0.087 0.000 0.931 333 S HN 0.543 nan 8.310 nan 0.000 0.440 334 A N 0.000 122.841 122.820 0.035 0.000 2.254 334 A HA 0.000 4.332 4.320 0.020 0.000 0.244 334 A CA 0.000 52.045 52.037 0.014 0.000 0.836 334 A CB 0.000 19.013 19.000 0.021 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486