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 1j2g_1_B DATA FIRST_RESID 7 DATA SEQUENCE RVMYYGKGDV FAYRTYLKPL TGVRTIPESP FSGRDHILFG VNVKISVGGT DATA SEQUENCE KLLTSFTKGD NSLVVATDSM KNFIQKHLAS YTGTTIEGFL EYVATSFLKK DATA SEQUENCE YSHIEKISLI GEEIPFETTF AVKNGNRAAS ELVFKKSRNE YATAYLNMVR DATA SEQUENCE NEDNTLNITE QQSGLAGLQL IKVSGNSFVG FIRDEYTTLP EDSNRPLFVY DATA SEQUENCE LNIKWKYKNT EDSFGTNPEN YVAAEQIRDI ATSVFHETET LSIQHLIYLI DATA SEQUENCE GRRILERFPQ LQEVYFESQN HTWDKIVEEI PESEGKVYTE PRPPYGFQCF DATA SEQUENCE TVTQED 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.250 176.300 -0.084 0.000 0.893 7 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 7 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 8 V N 3.302 123.177 119.914 -0.066 0.000 2.427 8 V HA 0.399 4.566 4.120 0.079 0.000 0.268 8 V C 0.034 176.041 176.094 -0.145 0.000 1.046 8 V CA 0.086 62.371 62.300 -0.024 0.000 0.970 8 V CB 0.866 32.716 31.823 0.046 0.000 1.001 8 V HN 0.781 nan 8.190 nan 0.000 0.476 9 M N 7.147 126.582 119.600 -0.275 0.000 2.215 9 M HA 0.528 5.055 4.480 0.079 0.000 0.251 9 M C -2.335 173.660 176.300 -0.509 0.000 0.987 9 M CA -0.242 54.820 55.300 -0.397 0.000 1.025 9 M CB 1.440 33.782 32.600 -0.430 0.000 2.064 9 M HN 0.598 nan 8.290 nan 0.000 0.473 10 Y N 3.552 123.892 120.300 0.068 0.000 2.571 10 Y HA 0.705 5.302 4.550 0.079 0.000 0.341 10 Y C -1.087 175.015 175.900 0.337 0.000 1.076 10 Y CA -0.728 57.472 58.100 0.166 0.000 1.029 10 Y CB 2.007 40.503 38.460 0.059 0.000 1.308 10 Y HN 0.607 nan 8.280 nan 0.000 0.461 11 Y N -0.579 119.854 120.300 0.222 0.000 2.638 11 Y HA 0.984 5.582 4.550 0.080 0.000 0.335 11 Y C -0.526 175.403 175.900 0.048 0.000 1.155 11 Y CA -1.345 56.836 58.100 0.135 0.000 1.046 11 Y CB 1.618 40.144 38.460 0.109 0.000 1.303 11 Y HN 0.826 nan 8.280 nan 0.000 0.460 12 G N 1.416 110.086 108.800 -0.218 0.000 2.364 12 G HA2 0.464 4.472 3.960 0.079 0.000 0.286 12 G HA3 0.464 4.472 3.960 0.079 0.000 0.286 12 G C -2.208 172.582 174.900 -0.183 0.000 1.241 12 G CA -1.124 43.769 45.100 -0.344 0.000 0.887 12 G HN 0.638 nan 8.290 nan 0.000 0.484 13 K N -0.644 119.649 120.400 -0.178 0.000 2.427 13 K HA 0.695 5.062 4.320 0.079 0.000 0.252 13 K C 0.035 176.569 176.600 -0.110 0.000 0.931 13 K CA 0.141 56.362 56.287 -0.110 0.000 0.793 13 K CB 1.818 34.260 32.500 -0.097 0.000 1.211 13 K HN 1.012 nan 8.250 nan 0.000 0.426 14 G N 1.073 109.824 108.800 -0.081 0.000 2.568 14 G HA2 0.416 4.423 3.960 0.079 0.000 0.313 14 G HA3 0.416 4.423 3.960 0.079 0.000 0.313 14 G C -1.021 173.815 174.900 -0.107 0.000 1.227 14 G CA -0.548 44.492 45.100 -0.100 0.000 0.979 14 G HN 0.711 nan 8.290 nan 0.000 0.486 15 D N -1.188 119.096 120.400 -0.193 0.000 2.723 15 D HA -0.165 4.523 4.640 0.079 0.000 0.236 15 D C 0.543 176.670 176.300 -0.290 0.000 1.138 15 D CA 0.622 54.434 54.000 -0.313 0.000 0.676 15 D CB -1.116 39.667 40.800 -0.028 0.000 1.069 15 D HN 0.232 nan 8.370 nan 0.000 0.430 16 V N 1.624 121.368 119.914 -0.284 0.000 2.287 16 V HA 0.141 4.308 4.120 0.079 0.000 0.246 16 V C 0.790 176.742 176.094 -0.237 0.000 1.165 16 V CA -0.215 61.998 62.300 -0.145 0.000 1.088 16 V CB -0.596 31.180 31.823 -0.079 0.000 1.242 16 V HN 0.039 nan 8.190 nan 0.000 0.497 17 F N 3.102 123.000 119.950 -0.086 0.000 2.427 17 F HA 0.615 5.189 4.527 0.078 0.000 0.352 17 F C 0.647 176.305 175.800 -0.238 0.000 1.100 17 F CA 0.011 57.886 58.000 -0.208 0.000 1.191 17 F CB 1.087 40.004 39.000 -0.139 0.000 1.128 17 F HN 0.475 nan 8.300 nan 0.000 0.533 18 A N 3.743 126.401 122.820 -0.270 0.000 2.459 18 A HA 0.716 5.083 4.320 0.079 0.000 0.296 18 A C -2.054 175.304 177.584 -0.377 0.000 1.039 18 A CA -0.594 51.330 52.037 -0.188 0.000 0.698 18 A CB 0.581 19.557 19.000 -0.040 0.000 1.261 18 A HN 0.612 nan 8.150 nan 0.000 0.405 19 Y N 0.890 121.236 120.300 0.076 0.000 2.331 19 Y HA 0.687 5.284 4.550 0.078 0.000 0.334 19 Y C 0.323 176.237 175.900 0.023 0.000 0.960 19 Y CA -0.516 57.610 58.100 0.043 0.000 1.130 19 Y CB 2.001 40.474 38.460 0.022 0.000 1.164 19 Y HN 0.782 nan 8.280 nan 0.000 0.458 20 R N 1.761 122.366 120.500 0.174 0.000 2.387 20 R HA 0.546 4.933 4.340 0.079 0.000 0.314 20 R C -0.725 175.588 176.300 0.021 0.000 0.958 20 R CA -0.471 55.683 56.100 0.090 0.000 0.846 20 R CB 0.872 31.210 30.300 0.063 0.000 1.147 20 R HN 0.720 nan 8.270 nan 0.000 0.447 21 T N 1.450 115.985 114.554 -0.032 0.000 2.889 21 T HA 0.273 4.671 4.350 0.079 0.000 0.291 21 T C -0.341 174.323 174.700 -0.060 0.000 0.995 21 T CA -0.279 61.712 62.100 -0.181 0.000 1.092 21 T CB 0.282 69.040 68.868 -0.184 0.000 0.954 21 T HN 0.637 nan 8.240 nan 0.000 0.506 22 Y N -1.180 119.106 120.300 -0.024 0.000 3.178 22 Y HA -0.130 4.466 4.550 0.077 0.000 0.200 22 Y C 0.303 176.164 175.900 -0.065 0.000 1.427 22 Y CA -0.539 57.547 58.100 -0.024 0.000 1.250 22 Y CB -2.443 36.003 38.460 -0.023 0.000 1.421 22 Y HN 0.772 nan 8.280 nan 0.000 0.506 23 L N 1.177 122.378 121.223 -0.037 0.000 2.439 23 L HA 0.215 4.603 4.340 0.079 0.000 0.269 23 L C 0.924 177.752 176.870 -0.071 0.000 1.179 23 L CA -0.337 54.389 54.840 -0.190 0.000 0.828 23 L CB 0.537 42.264 42.059 -0.553 0.000 1.106 23 L HN 0.260 nan 8.230 nan 0.000 0.467 24 K N 5.225 125.544 120.400 -0.135 0.000 2.504 24 K HA 0.028 4.396 4.320 0.079 0.000 0.278 24 K C -2.248 174.412 176.600 0.099 0.000 1.025 24 K CA -0.954 55.296 56.287 -0.062 0.000 1.093 24 K CB 0.247 32.654 32.500 -0.154 0.000 0.873 24 K HN 0.382 nan 8.250 nan 0.000 0.483 25 P HA -0.090 nan 4.420 nan 0.000 0.268 25 P C -0.895 176.409 177.300 0.007 0.000 1.205 25 P CA -0.325 62.802 63.100 0.046 0.000 0.771 25 P CB 0.439 32.131 31.700 -0.013 0.000 0.858 26 L N 3.883 125.036 121.223 -0.116 0.000 2.315 26 L HA 0.464 4.851 4.340 0.079 0.000 0.283 26 L C 0.143 176.963 176.870 -0.083 0.000 1.089 26 L CA 0.951 55.755 54.840 -0.060 0.000 0.833 26 L CB -0.230 41.817 42.059 -0.019 0.000 1.170 26 L HN 0.332 nan 8.230 nan 0.000 0.442 27 T N 2.595 117.122 114.554 -0.045 0.000 2.778 27 T HA 0.623 5.021 4.350 0.079 0.000 0.293 27 T C 0.311 175.006 174.700 -0.007 0.000 1.144 27 T CA -0.072 61.999 62.100 -0.048 0.000 1.010 27 T CB 1.292 70.131 68.868 -0.048 0.000 1.325 27 T HN 1.215 nan 8.240 nan 0.000 0.515 28 G N 0.851 109.648 108.800 -0.004 0.000 2.198 28 G HA2 -0.146 3.861 3.960 0.079 0.000 0.257 28 G HA3 -0.146 3.861 3.960 0.079 0.000 0.257 28 G C 0.182 175.121 174.900 0.064 0.000 1.042 28 G CA 0.312 45.427 45.100 0.024 0.000 0.791 28 G HN 1.502 nan 8.290 nan 0.000 0.502 29 V N -2.840 117.120 119.914 0.076 0.000 2.904 29 V HA 0.798 4.965 4.120 0.079 0.000 0.305 29 V C 0.830 177.011 176.094 0.146 0.000 1.067 29 V CA -1.074 61.323 62.300 0.162 0.000 1.044 29 V CB 1.657 33.640 31.823 0.268 0.000 1.050 29 V HN 0.496 nan 8.190 nan 0.000 0.475 30 R N 2.045 122.660 120.500 0.193 0.000 2.229 30 R HA 0.440 4.827 4.340 0.079 0.000 0.328 30 R C 0.177 176.583 176.300 0.177 0.000 1.009 30 R CA 0.072 56.266 56.100 0.156 0.000 0.864 30 R CB 1.140 31.533 30.300 0.154 0.000 1.085 30 R HN 1.119 nan 8.270 nan 0.000 0.453 31 T N 2.356 116.980 114.554 0.116 0.000 2.816 31 T HA 0.522 4.920 4.350 0.079 0.000 0.282 31 T C 0.702 175.433 174.700 0.052 0.000 0.993 31 T CA -0.745 61.422 62.100 0.111 0.000 0.994 31 T CB 0.871 69.783 68.868 0.073 0.000 1.025 31 T HN 0.628 nan 8.240 nan 0.000 0.529 32 I N -2.620 117.972 120.570 0.036 0.000 2.994 32 I HA 0.508 4.725 4.170 0.079 0.000 0.306 32 I C -2.541 173.563 176.117 -0.022 0.000 1.195 32 I CA -3.241 58.028 61.300 -0.050 0.000 1.001 32 I CB 2.031 39.934 38.000 -0.163 0.000 1.244 32 I HN 0.283 nan 8.210 nan 0.000 0.437 33 P HA -0.094 nan 4.420 nan 0.000 0.216 33 P C 0.863 178.157 177.300 -0.009 0.000 1.150 33 P CA 1.380 64.465 63.100 -0.023 0.000 0.837 33 P CB 0.184 31.863 31.700 -0.036 0.000 0.786 34 E N -1.083 119.108 120.200 -0.016 0.000 2.418 34 E HA 0.037 4.435 4.350 0.079 0.000 0.197 34 E C 0.496 177.113 176.600 0.028 0.000 1.026 34 E CA 0.479 56.880 56.400 0.001 0.000 0.862 34 E CB -0.104 29.592 29.700 -0.007 0.000 0.799 34 E HN 0.037 nan 8.360 nan 0.000 0.518 35 S N -0.244 115.486 115.700 0.051 0.000 2.619 35 S HA 0.302 4.819 4.470 0.079 0.000 0.280 35 S C -2.446 172.227 174.600 0.122 0.000 1.150 35 S CA -1.496 56.763 58.200 0.099 0.000 0.978 35 S CB 1.135 64.415 63.200 0.134 0.000 1.041 35 S HN -0.147 nan 8.310 nan 0.000 0.485 36 P HA 0.131 nan 4.420 nan 0.000 0.255 36 P C 0.177 177.562 177.300 0.142 0.000 1.301 36 P CA -0.242 62.922 63.100 0.105 0.000 0.817 36 P CB -0.417 31.329 31.700 0.077 0.000 1.259 37 F N 2.902 122.889 119.950 0.062 0.000 2.590 37 F HA 0.034 4.600 4.527 0.064 0.000 0.389 37 F C 1.280 177.125 175.800 0.075 0.000 1.049 37 F CA 0.456 58.502 58.000 0.075 0.000 1.199 37 F CB 0.545 39.601 39.000 0.092 0.000 1.058 37 F HN -0.049 nan 8.300 nan 0.000 0.556 38 S N 3.539 118.854 115.700 -0.642 0.000 2.603 38 S HA 0.650 5.167 4.470 0.079 0.000 0.232 38 S C 0.515 174.720 174.600 -0.659 0.000 1.016 38 S CA 0.091 58.002 58.200 -0.482 0.000 0.976 38 S CB -0.152 62.918 63.200 -0.218 0.000 0.921 38 S HN 1.472 nan 8.310 nan 0.000 0.516 39 G N 0.770 108.807 108.800 -1.272 0.000 2.346 39 G HA2 0.299 4.306 3.960 0.079 0.000 0.294 39 G HA3 0.299 4.306 3.960 0.079 0.000 0.294 39 G C -1.904 172.764 174.900 -0.387 0.000 1.294 39 G CA -1.238 43.433 45.100 -0.715 0.000 0.962 39 G HN 0.380 nan 8.290 nan 0.000 0.508 40 R N -0.286 120.090 120.500 -0.207 0.000 2.621 40 R HA 0.493 4.880 4.340 0.079 0.000 0.292 40 R C -0.149 175.958 176.300 -0.322 0.000 0.969 40 R CA -0.898 55.074 56.100 -0.214 0.000 0.887 40 R CB 2.021 32.150 30.300 -0.285 0.000 1.180 40 R HN 0.420 nan 8.270 nan 0.000 0.450 41 D N 1.086 121.400 120.400 -0.143 0.000 2.144 41 D HA -0.098 4.589 4.640 0.079 0.000 0.200 41 D C -0.020 176.286 176.300 0.010 0.000 0.978 41 D CA 1.151 55.121 54.000 -0.050 0.000 0.833 41 D CB -0.047 40.776 40.800 0.039 0.000 0.961 41 D HN 0.724 nan 8.370 nan 0.000 0.470 42 H N -1.166 117.926 119.070 0.037 0.000 2.861 42 H HA -0.165 4.439 4.556 0.081 0.000 0.289 42 H C 1.332 176.592 175.328 -0.113 0.000 1.176 42 H CA -0.105 55.951 56.048 0.013 0.000 1.146 42 H CB -1.543 28.221 29.762 0.003 0.000 1.330 42 H HN 0.225 nan 8.280 nan 0.000 0.379 43 I N -0.391 120.125 120.570 -0.090 0.000 2.208 43 I HA -0.184 4.033 4.170 0.079 0.000 0.245 43 I C 0.906 176.664 176.117 -0.598 0.000 1.097 43 I CA 1.121 62.184 61.300 -0.396 0.000 1.363 43 I CB 0.061 37.931 38.000 -0.217 0.000 1.051 43 I HN 0.106 nan 8.210 nan 0.000 0.413 44 L N -0.118 120.771 121.223 -0.556 0.000 2.406 44 L HA 0.448 4.835 4.340 0.079 0.000 0.272 44 L C -1.352 175.442 176.870 -0.127 0.000 0.980 44 L CA -0.394 54.132 54.840 -0.524 0.000 0.831 44 L CB 1.521 42.947 42.059 -1.054 0.000 1.253 44 L HN -0.109 nan 8.230 nan 0.000 0.406 45 F N 4.334 124.196 119.950 -0.147 0.000 2.445 45 F HA 0.801 5.374 4.527 0.076 0.000 0.348 45 F C 0.203 176.035 175.800 0.054 0.000 1.125 45 F CA -0.446 57.532 58.000 -0.035 0.000 0.983 45 F CB 1.520 40.421 39.000 -0.167 0.000 1.198 45 F HN 0.559 nan 8.300 nan 0.000 0.436 46 G N 4.604 113.275 108.800 -0.215 0.000 2.461 46 G HA2 0.618 4.626 3.960 0.079 0.000 0.323 46 G HA3 0.618 4.626 3.960 0.079 0.000 0.323 46 G C -2.124 172.517 174.900 -0.431 0.000 1.229 46 G CA -0.871 44.179 45.100 -0.084 0.000 0.941 46 G HN 0.685 nan 8.290 nan 0.000 0.477 47 V N 1.743 121.415 119.914 -0.405 0.000 2.888 47 V HA 0.607 4.774 4.120 0.079 0.000 0.309 47 V C -1.093 174.826 176.094 -0.290 0.000 1.114 47 V CA -1.190 60.921 62.300 -0.314 0.000 0.940 47 V CB 2.209 33.896 31.823 -0.226 0.000 1.021 47 V HN 0.821 nan 8.190 nan 0.000 0.426 48 N N 4.706 123.229 118.700 -0.294 0.000 2.518 48 N HA 0.567 5.354 4.740 0.079 0.000 0.254 48 N C -1.491 173.834 175.510 -0.307 0.000 0.979 48 N CA -0.389 52.372 53.050 -0.482 0.000 0.930 48 N CB 1.724 39.824 38.487 -0.645 0.000 1.152 48 N HN 0.464 nan 8.380 nan 0.000 0.505 49 V N 3.319 123.082 119.914 -0.252 0.000 2.435 49 V HA 0.313 4.481 4.120 0.079 0.000 0.290 49 V C 0.068 176.058 176.094 -0.174 0.000 1.030 49 V CA -0.630 61.584 62.300 -0.144 0.000 0.881 49 V CB 1.379 33.177 31.823 -0.041 0.000 0.983 49 V HN 0.594 nan 8.190 nan 0.000 0.445 50 K N 4.801 125.111 120.400 -0.150 0.000 2.274 50 K HA 0.641 5.008 4.320 0.079 0.000 0.262 50 K C -1.174 175.328 176.600 -0.164 0.000 0.961 50 K CA -0.504 55.695 56.287 -0.147 0.000 0.833 50 K CB 1.543 33.970 32.500 -0.121 0.000 1.102 50 K HN 0.710 nan 8.250 nan 0.000 0.436 51 I N 3.333 123.783 120.570 -0.200 0.000 2.433 51 I HA 0.347 4.564 4.170 0.079 0.000 0.292 51 I C -1.180 174.772 176.117 -0.275 0.000 1.001 51 I CA -0.262 60.872 61.300 -0.277 0.000 1.119 51 I CB 1.600 39.379 38.000 -0.369 0.000 1.289 51 I HN 0.788 nan 8.210 nan 0.000 0.438 52 S N 7.473 123.016 115.700 -0.260 0.000 2.538 52 S HA 0.780 5.297 4.470 0.079 0.000 0.288 52 S C -0.883 173.623 174.600 -0.156 0.000 1.108 52 S CA -0.585 57.502 58.200 -0.188 0.000 0.971 52 S CB 1.679 64.812 63.200 -0.112 0.000 1.041 52 S HN 0.644 nan 8.310 nan 0.000 0.483 53 V N 0.066 119.905 119.914 -0.125 0.000 2.914 53 V HA 1.061 5.228 4.120 0.079 0.000 0.314 53 V C 0.187 176.353 176.094 0.120 0.000 1.084 53 V CA -0.149 62.114 62.300 -0.062 0.000 0.963 53 V CB 1.233 32.931 31.823 -0.208 0.000 1.025 53 V HN 1.332 nan 8.190 nan 0.000 0.432 54 G N 0.116 108.946 108.800 0.049 0.000 2.733 54 G HA2 0.942 4.950 3.960 0.079 0.000 0.288 54 G HA3 0.942 4.950 3.960 0.079 0.000 0.288 54 G C -0.350 174.505 174.900 -0.074 0.000 1.373 54 G CA -0.635 44.389 45.100 -0.127 0.000 0.895 54 G HN 1.953 nan 8.290 nan 0.000 0.479 55 G N -1.627 107.111 108.800 -0.103 0.000 2.270 55 G HA2 0.458 4.466 3.960 0.079 0.000 0.295 55 G HA3 0.458 4.466 3.960 0.079 0.000 0.295 55 G C 0.320 175.197 174.900 -0.038 0.000 1.732 55 G CA 0.753 45.820 45.100 -0.055 0.000 0.909 55 G HN 1.081 nan 8.290 nan 0.000 0.730 56 T N 0.500 115.032 114.554 -0.036 0.000 2.737 56 T HA -0.125 4.272 4.350 0.079 0.000 0.269 56 T C 2.188 176.893 174.700 0.009 0.000 1.040 56 T CA 2.195 64.280 62.100 -0.026 0.000 1.142 56 T CB -0.343 68.510 68.868 -0.024 0.000 0.861 56 T HN 0.463 nan 8.240 nan 0.000 0.456 57 K N 0.522 120.945 120.400 0.038 0.000 2.442 57 K HA 0.025 4.392 4.320 0.079 0.000 0.199 57 K C 1.883 178.533 176.600 0.084 0.000 1.044 57 K CA 0.675 57.003 56.287 0.068 0.000 0.941 57 K CB -0.228 32.343 32.500 0.118 0.000 0.759 57 K HN 0.453 nan 8.250 nan 0.000 0.472 58 L N 0.612 121.886 121.223 0.084 0.000 2.554 58 L HA -0.077 4.310 4.340 0.079 0.000 0.226 58 L C 2.083 179.032 176.870 0.132 0.000 1.137 58 L CA -0.147 54.746 54.840 0.088 0.000 0.863 58 L CB -0.317 41.806 42.059 0.106 0.000 0.985 58 L HN 0.102 nan 8.230 nan 0.000 0.451 59 L N 0.605 121.885 121.223 0.095 0.000 2.043 59 L HA -0.247 4.141 4.340 0.079 0.000 0.212 59 L C 2.615 179.572 176.870 0.145 0.000 1.075 59 L CA 2.671 57.574 54.840 0.106 0.000 0.752 59 L CB -0.854 41.219 42.059 0.023 0.000 0.891 59 L HN 0.439 nan 8.230 nan 0.000 0.432 60 T N -3.714 110.880 114.554 0.067 0.000 3.023 60 T HA -0.088 4.309 4.350 0.079 0.000 0.266 60 T C 1.989 176.683 174.700 -0.011 0.000 1.093 60 T CA 0.936 63.054 62.100 0.029 0.000 1.129 60 T CB -0.896 67.972 68.868 -0.001 0.000 0.899 60 T HN 0.573 nan 8.240 nan 0.000 0.491 61 S N 0.569 116.234 115.700 -0.059 0.000 2.419 61 S HA -0.025 4.493 4.470 0.079 0.000 0.233 61 S C 1.521 175.926 174.600 -0.324 0.000 1.016 61 S CA 0.489 58.550 58.200 -0.231 0.000 0.974 61 S CB -0.882 62.085 63.200 -0.389 0.000 0.786 61 S HN 0.531 nan 8.310 nan 0.000 0.492 62 F N 2.411 122.302 119.950 -0.097 0.000 2.243 62 F HA 0.108 4.682 4.527 0.078 0.000 0.287 62 F C 3.127 178.895 175.800 -0.053 0.000 1.067 62 F CA 1.208 59.163 58.000 -0.075 0.000 1.304 62 F CB -0.998 37.960 39.000 -0.070 0.000 1.087 62 F HN 0.327 nan 8.300 nan 0.000 0.513 63 T N -2.251 112.399 114.554 0.159 0.000 2.904 63 T HA -0.056 4.341 4.350 0.079 0.000 0.267 63 T C 1.544 176.262 174.700 0.030 0.000 1.059 63 T CA 1.022 63.166 62.100 0.073 0.000 1.137 63 T CB -0.043 68.854 68.868 0.049 0.000 0.879 63 T HN 0.045 nan 8.240 nan 0.000 0.467 64 K N 0.189 120.594 120.400 0.010 0.000 2.464 64 K HA 0.341 4.709 4.320 0.079 0.000 0.206 64 K C 1.363 177.944 176.600 -0.032 0.000 1.186 64 K CA 0.595 56.876 56.287 -0.011 0.000 0.990 64 K CB 0.730 33.222 32.500 -0.014 0.000 1.003 64 K HN 0.488 nan 8.250 nan 0.000 0.562 65 G N 3.424 112.190 108.800 -0.057 0.000 2.225 65 G HA2 -0.240 3.768 3.960 0.079 0.000 0.264 65 G HA3 -0.240 3.768 3.960 0.079 0.000 0.264 65 G C -0.630 174.219 174.900 -0.085 0.000 1.060 65 G CA 0.528 45.576 45.100 -0.086 0.000 0.833 65 G HN 0.324 nan 8.290 nan 0.000 0.498 66 D N -0.357 119.992 120.400 -0.087 0.000 2.443 66 D HA 0.368 5.055 4.640 0.079 0.000 0.221 66 D C 1.022 177.261 176.300 -0.103 0.000 1.097 66 D CA -0.761 53.193 54.000 -0.077 0.000 0.865 66 D CB -0.223 40.543 40.800 -0.057 0.000 1.034 66 D HN 0.267 nan 8.370 nan 0.000 0.511 67 N N 1.594 120.234 118.700 -0.099 0.000 2.370 67 N HA -0.000 4.787 4.740 0.079 0.000 0.198 67 N C 1.191 176.648 175.510 -0.089 0.000 1.156 67 N CA -0.159 52.825 53.050 -0.111 0.000 0.839 67 N CB 0.472 38.900 38.487 -0.099 0.000 0.989 67 N HN 0.188 nan 8.380 nan 0.000 0.468 68 S N 0.481 116.131 115.700 -0.082 0.000 2.383 68 S HA -0.016 4.501 4.470 0.079 0.000 0.229 68 S C 1.280 175.815 174.600 -0.109 0.000 1.030 68 S CA 0.904 59.055 58.200 -0.081 0.000 1.002 68 S CB 0.036 63.189 63.200 -0.078 0.000 0.829 68 S HN 0.395 nan 8.310 nan 0.000 0.467 69 L N 1.471 122.620 121.223 -0.124 0.000 2.818 69 L HA 0.272 4.659 4.340 0.079 0.000 0.243 69 L C -0.697 176.176 176.870 0.005 0.000 1.185 69 L CA -0.170 54.556 54.840 -0.190 0.000 0.988 69 L CB 0.626 42.537 42.059 -0.247 0.000 1.292 69 L HN 0.031 nan 8.230 nan 0.000 0.519 70 V N 1.186 121.078 119.914 -0.036 0.000 2.368 70 V HA 0.128 4.295 4.120 0.079 0.000 0.266 70 V C 0.475 176.593 176.094 0.040 0.000 1.045 70 V CA -0.374 61.916 62.300 -0.017 0.000 0.899 70 V CB 1.677 33.419 31.823 -0.135 0.000 1.006 70 V HN -0.096 nan 8.190 nan 0.000 0.470 71 V N 5.733 125.703 119.914 0.094 0.000 2.439 71 V HA 0.335 4.502 4.120 0.079 0.000 0.271 71 V C 1.012 177.173 176.094 0.111 0.000 1.040 71 V CA -0.342 61.937 62.300 -0.034 0.000 1.002 71 V CB 0.962 32.596 31.823 -0.314 0.000 1.000 71 V HN 0.991 nan 8.190 nan 0.000 0.477 72 A N 4.406 127.270 122.820 0.073 0.000 2.565 72 A HA 0.196 4.563 4.320 0.079 0.000 0.237 72 A C 1.747 179.377 177.584 0.076 0.000 1.053 72 A CA 0.565 52.656 52.037 0.091 0.000 0.755 72 A CB 0.050 19.087 19.000 0.061 0.000 0.980 72 A HN 1.157 nan 8.150 nan 0.000 0.506 73 T N -0.009 114.594 114.554 0.082 0.000 2.759 73 T HA -0.252 4.145 4.350 0.079 0.000 0.269 73 T C 1.283 175.992 174.700 0.015 0.000 1.042 73 T CA 2.107 64.206 62.100 -0.003 0.000 1.140 73 T CB -0.533 68.340 68.868 0.008 0.000 0.864 73 T HN 0.750 nan 8.240 nan 0.000 0.455 74 D N 1.033 121.459 120.400 0.043 0.000 2.144 74 D HA -0.087 4.601 4.640 0.079 0.000 0.199 74 D C 2.208 178.556 176.300 0.081 0.000 0.984 74 D CA 1.283 55.316 54.000 0.056 0.000 0.834 74 D CB -0.328 40.505 40.800 0.055 0.000 0.955 74 D HN 0.440 nan 8.370 nan 0.000 0.465 75 S N -0.603 115.151 115.700 0.091 0.000 2.399 75 S HA -0.123 4.394 4.470 0.079 0.000 0.231 75 S C 1.947 176.665 174.600 0.195 0.000 1.022 75 S CA 0.785 59.069 58.200 0.140 0.000 0.983 75 S CB -0.207 63.074 63.200 0.135 0.000 0.803 75 S HN 0.373 nan 8.310 nan 0.000 0.480 76 M N 1.265 120.937 119.600 0.121 0.000 2.117 76 M HA -0.116 4.411 4.480 0.079 0.000 0.262 76 M C 2.350 178.727 176.300 0.128 0.000 1.065 76 M CA 1.299 56.657 55.300 0.096 0.000 1.114 76 M CB -0.404 32.131 32.600 -0.108 0.000 1.361 76 M HN 0.207 nan 8.290 nan 0.000 0.408 77 K N 0.642 121.096 120.400 0.089 0.000 2.063 77 K HA -0.193 4.174 4.320 0.079 0.000 0.208 77 K C 1.503 178.194 176.600 0.152 0.000 1.048 77 K CA 1.566 57.911 56.287 0.097 0.000 0.928 77 K CB -0.122 32.421 32.500 0.071 0.000 0.713 77 K HN 0.313 nan 8.250 nan 0.000 0.442 78 N N 0.441 119.245 118.700 0.174 0.000 2.188 78 N HA -0.157 4.630 4.740 0.079 0.000 0.184 78 N C 1.640 177.292 175.510 0.237 0.000 1.018 78 N CA 1.014 54.172 53.050 0.179 0.000 0.858 78 N CB -0.474 38.109 38.487 0.159 0.000 0.989 78 N HN 0.192 nan 8.380 nan 0.000 0.426 79 F N 1.759 121.808 119.950 0.164 0.000 2.102 79 F HA -0.049 4.524 4.527 0.078 0.000 0.298 79 F C 2.155 178.096 175.800 0.234 0.000 1.105 79 F CA 1.087 59.224 58.000 0.228 0.000 1.239 79 F CB -0.236 38.911 39.000 0.245 0.000 0.991 79 F HN -0.091 nan 8.300 nan 0.000 0.474 80 I N -0.001 120.800 120.570 0.386 0.000 2.142 80 I HA -0.343 3.874 4.170 0.079 0.000 0.240 80 I C 2.401 178.708 176.117 0.316 0.000 1.078 80 I CA 1.614 63.087 61.300 0.288 0.000 1.343 80 I CB -0.660 37.453 38.000 0.187 0.000 1.046 80 I HN 0.219 nan 8.210 nan 0.000 0.405 81 Q N 0.466 120.399 119.800 0.222 0.000 2.124 81 Q HA -0.240 4.148 4.340 0.079 0.000 0.202 81 Q C 2.215 178.305 176.000 0.151 0.000 0.977 81 Q CA 1.534 57.440 55.803 0.172 0.000 0.850 81 Q CB -0.055 28.760 28.738 0.129 0.000 0.901 81 Q HN 0.405 nan 8.270 nan 0.000 0.429 82 K N -0.721 119.755 120.400 0.126 0.000 2.103 82 K HA -0.124 4.244 4.320 0.079 0.000 0.204 82 K C 1.739 178.347 176.600 0.013 0.000 1.052 82 K CA 1.021 57.329 56.287 0.034 0.000 0.945 82 K CB 0.050 32.524 32.500 -0.043 0.000 0.722 82 K HN 0.245 nan 8.250 nan 0.000 0.443 83 H N -0.186 118.895 119.070 0.019 0.000 2.462 83 H HA -0.054 4.549 4.556 0.078 0.000 0.292 83 H C 1.581 177.198 175.328 0.481 0.000 1.049 83 H CA 0.797 56.943 56.048 0.162 0.000 1.334 83 H CB 0.159 29.875 29.762 -0.076 0.000 1.404 83 H HN 0.003 nan 8.280 nan 0.000 0.544 84 L N 0.388 121.890 121.223 0.464 0.000 2.141 84 L HA -0.034 4.353 4.340 0.079 0.000 0.209 84 L C 2.240 179.158 176.870 0.080 0.000 1.094 84 L CA 1.571 56.468 54.840 0.095 0.000 0.763 84 L CB -0.823 41.165 42.059 -0.119 0.000 0.908 84 L HN 0.230 nan 8.230 nan 0.000 0.437 85 A N -1.076 121.803 122.820 0.098 0.000 1.933 85 A HA -0.178 4.189 4.320 0.079 0.000 0.218 85 A C 2.337 179.949 177.584 0.047 0.000 1.175 85 A CA 1.857 53.925 52.037 0.051 0.000 0.628 85 A CB -0.808 18.213 19.000 0.034 0.000 0.814 85 A HN 0.629 nan 8.150 nan 0.000 0.444 86 S N -2.688 113.070 115.700 0.098 0.000 2.540 86 S HA 0.176 4.694 4.470 0.079 0.000 0.218 86 S C 0.335 174.971 174.600 0.060 0.000 0.977 86 S CA -0.470 57.772 58.200 0.070 0.000 0.918 86 S CB -0.432 62.796 63.200 0.047 0.000 0.806 86 S HN 0.390 nan 8.310 nan 0.000 0.496 87 Y N 3.970 124.239 120.300 -0.053 0.000 2.526 87 Y HA 0.324 4.920 4.550 0.078 0.000 0.330 87 Y C 1.478 177.191 175.900 -0.312 0.000 1.156 87 Y CA 0.307 58.223 58.100 -0.307 0.000 1.419 87 Y CB 0.970 39.378 38.460 -0.087 0.000 1.250 87 Y HN 0.303 nan 8.280 nan 0.000 0.540 88 T N 1.268 115.332 114.554 -0.817 0.000 3.023 88 T HA 0.359 4.756 4.350 0.079 0.000 0.253 88 T C 0.946 175.148 174.700 -0.829 0.000 1.038 88 T CA 0.222 61.934 62.100 -0.648 0.000 0.962 88 T CB -0.256 68.380 68.868 -0.386 0.000 1.018 88 T HN 0.691 nan 8.240 nan 0.000 0.521 89 G N 1.403 109.270 108.800 -1.556 0.000 2.494 89 G HA2 0.432 4.439 3.960 0.079 0.000 0.270 89 G HA3 0.432 4.439 3.960 0.079 0.000 0.270 89 G C 0.671 175.134 174.900 -0.727 0.000 1.423 89 G CA 0.313 44.806 45.100 -1.011 0.000 1.055 89 G HN 0.435 nan 8.290 nan 0.000 0.536 90 T N -3.715 110.685 114.554 -0.257 0.000 3.144 90 T HA 0.369 4.767 4.350 0.079 0.000 0.290 90 T C 0.405 175.146 174.700 0.068 0.000 0.966 90 T CA 0.668 62.714 62.100 -0.090 0.000 0.907 90 T CB -0.106 68.758 68.868 -0.006 0.000 1.152 90 T HN 0.996 nan 8.240 nan 0.000 0.532 91 T N -1.418 113.232 114.554 0.159 0.000 2.883 91 T HA 0.657 5.055 4.350 0.079 0.000 0.301 91 T C 0.993 175.919 174.700 0.376 0.000 1.158 91 T CA -0.966 61.282 62.100 0.246 0.000 1.007 91 T CB 1.188 70.117 68.868 0.101 0.000 1.186 91 T HN -0.026 nan 8.240 nan 0.000 0.499 92 I N 0.470 121.312 120.570 0.454 0.000 2.226 92 I HA -0.129 4.089 4.170 0.079 0.000 0.245 92 I C 2.501 178.803 176.117 0.309 0.000 1.100 92 I CA 1.417 62.971 61.300 0.423 0.000 1.374 92 I CB -0.402 37.795 38.000 0.328 0.000 1.057 92 I HN 0.741 nan 8.210 nan 0.000 0.413 93 E N 1.187 121.576 120.200 0.315 0.000 2.085 93 E HA -0.168 4.229 4.350 0.079 0.000 0.194 93 E C 2.259 179.002 176.600 0.238 0.000 0.994 93 E CA 1.481 58.054 56.400 0.287 0.000 0.801 93 E CB -0.509 29.425 29.700 0.390 0.000 0.743 93 E HN 0.539 nan 8.360 nan 0.000 0.453 94 G N -0.101 108.858 108.800 0.265 0.000 2.422 94 G HA2 -0.254 3.754 3.960 0.079 0.000 0.218 94 G HA3 -0.254 3.754 3.960 0.079 0.000 0.218 94 G C 1.353 176.222 174.900 -0.052 0.000 1.140 94 G CA 0.452 45.632 45.100 0.134 0.000 0.775 94 G HN 0.246 nan 8.290 nan 0.000 0.545 95 F N 1.426 121.163 119.950 -0.356 0.000 2.163 95 F HA 0.131 4.704 4.527 0.077 0.000 0.297 95 F C 2.376 178.000 175.800 -0.292 0.000 1.094 95 F CA 0.682 58.243 58.000 -0.732 0.000 1.290 95 F CB -0.276 38.375 39.000 -0.581 0.000 1.017 95 F HN 0.025 nan 8.300 nan 0.000 0.483 96 L N 0.058 121.093 121.223 -0.314 0.000 2.042 96 L HA -0.204 4.183 4.340 0.079 0.000 0.210 96 L C 2.596 179.259 176.870 -0.344 0.000 1.076 96 L CA 1.881 56.493 54.840 -0.380 0.000 0.749 96 L CB -1.009 40.939 42.059 -0.186 0.000 0.893 96 L HN 0.191 nan 8.230 nan 0.000 0.432 97 E N 0.075 120.103 120.200 -0.287 0.000 2.110 97 E HA -0.267 4.130 4.350 0.079 0.000 0.193 97 E C 2.149 178.620 176.600 -0.214 0.000 0.988 97 E CA 1.380 57.592 56.400 -0.314 0.000 0.804 97 E CB -0.182 29.121 29.700 -0.662 0.000 0.745 97 E HN 0.451 nan 8.360 nan 0.000 0.458 98 Y N 1.073 121.179 120.300 -0.323 0.000 2.145 98 Y HA -0.199 4.400 4.550 0.081 0.000 0.286 98 Y C 2.280 178.062 175.900 -0.196 0.000 1.145 98 Y CA 1.404 59.395 58.100 -0.181 0.000 1.148 98 Y CB -0.514 37.890 38.460 -0.093 0.000 0.981 98 Y HN -0.146 nan 8.280 nan 0.000 0.507 99 V N 0.268 119.888 119.914 -0.489 0.000 2.307 99 V HA -0.290 3.877 4.120 0.079 0.000 0.245 99 V C 2.688 178.621 176.094 -0.269 0.000 1.045 99 V CA 1.816 63.807 62.300 -0.514 0.000 1.024 99 V CB -1.565 29.886 31.823 -0.621 0.000 0.651 99 V HN 0.530 nan 8.190 nan 0.000 0.449 100 A N -0.444 122.214 122.820 -0.269 0.000 1.858 100 A HA -0.244 4.123 4.320 0.079 0.000 0.216 100 A C 2.407 179.939 177.584 -0.087 0.000 1.190 100 A CA 2.683 54.608 52.037 -0.186 0.000 0.617 100 A CB -1.123 17.757 19.000 -0.199 0.000 0.827 100 A HN 0.487 nan 8.150 nan 0.000 0.443 101 T N -0.545 113.951 114.554 -0.097 0.000 2.674 101 T HA -0.156 4.241 4.350 0.079 0.000 0.265 101 T C 2.306 176.991 174.700 -0.026 0.000 1.039 101 T CA 1.898 63.969 62.100 -0.049 0.000 1.150 101 T CB -0.420 68.424 68.868 -0.039 0.000 0.864 101 T HN 0.559 nan 8.240 nan 0.000 0.427 102 S N 0.176 115.844 115.700 -0.054 0.000 2.383 102 S HA -0.121 4.396 4.470 0.079 0.000 0.229 102 S C 1.762 176.444 174.600 0.135 0.000 1.030 102 S CA 1.148 59.358 58.200 0.016 0.000 1.002 102 S CB -0.559 62.580 63.200 -0.101 0.000 0.829 102 S HN 0.469 nan 8.310 nan 0.000 0.467 103 F N 1.708 121.605 119.950 -0.087 0.000 2.128 103 F HA 0.114 4.688 4.527 0.078 0.000 0.295 103 F C 1.877 177.576 175.800 -0.168 0.000 1.100 103 F CA 1.361 59.158 58.000 -0.339 0.000 1.260 103 F CB -0.242 38.408 39.000 -0.582 0.000 1.009 103 F HN 0.174 nan 8.300 nan 0.000 0.476 104 L N -0.056 121.203 121.223 0.059 0.000 2.083 104 L HA -0.227 4.160 4.340 0.079 0.000 0.209 104 L C 2.380 179.210 176.870 -0.067 0.000 1.083 104 L CA 1.424 56.271 54.840 0.012 0.000 0.752 104 L CB -0.734 41.340 42.059 0.025 0.000 0.899 104 L HN 0.065 nan 8.230 nan 0.000 0.433 105 K N 0.212 120.569 120.400 -0.070 0.000 2.097 105 K HA -0.219 4.148 4.320 0.079 0.000 0.206 105 K C 2.178 178.687 176.600 -0.150 0.000 1.049 105 K CA 1.256 57.498 56.287 -0.076 0.000 0.933 105 K CB 0.030 32.504 32.500 -0.043 0.000 0.717 105 K HN 0.015 nan 8.250 nan 0.000 0.442 106 K N 0.018 120.251 120.400 -0.279 0.000 2.076 106 K HA -0.074 4.294 4.320 0.079 0.000 0.204 106 K C -0.122 176.083 176.600 -0.659 0.000 1.051 106 K CA 1.130 57.103 56.287 -0.523 0.000 0.949 106 K CB 0.156 32.210 32.500 -0.744 0.000 0.726 106 K HN -0.036 nan 8.250 nan 0.000 0.443 107 Y N 1.251 121.371 120.300 -0.300 0.000 2.854 107 Y HA 0.202 4.799 4.550 0.078 0.000 0.330 107 Y C 1.057 176.875 175.900 -0.136 0.000 1.037 107 Y CA -0.660 57.292 58.100 -0.247 0.000 1.263 107 Y CB 0.856 38.990 38.460 -0.543 0.000 1.120 107 Y HN 0.138 nan 8.280 nan 0.000 0.532 108 S N 0.146 115.918 115.700 0.121 0.000 2.419 108 S HA -0.216 4.302 4.470 0.079 0.000 0.233 108 S C 1.553 176.218 174.600 0.108 0.000 1.016 108 S CA 1.605 59.855 58.200 0.083 0.000 0.974 108 S CB -0.519 62.725 63.200 0.074 0.000 0.786 108 S HN 0.781 nan 8.310 nan 0.000 0.492 109 H N 0.307 119.403 119.070 0.043 0.000 2.547 109 H HA 0.347 4.951 4.556 0.079 0.000 0.266 109 H C 0.207 175.562 175.328 0.046 0.000 0.988 109 H CA -0.417 55.652 56.048 0.035 0.000 1.147 109 H CB -0.429 29.349 29.762 0.028 0.000 1.365 109 H HN 0.331 nan 8.280 nan 0.000 0.589 110 I N 2.032 122.395 120.570 -0.345 0.000 2.331 110 I HA 0.108 4.325 4.170 0.079 0.000 0.292 110 I C 0.804 176.886 176.117 -0.059 0.000 0.998 110 I CA -0.131 61.047 61.300 -0.204 0.000 1.267 110 I CB 1.729 39.659 38.000 -0.116 0.000 1.386 110 I HN 0.201 nan 8.210 nan 0.000 0.476 111 E N 4.645 124.824 120.200 -0.036 0.000 2.413 111 E HA 0.089 4.487 4.350 0.079 0.000 0.203 111 E C -0.225 176.372 176.600 -0.005 0.000 0.957 111 E CA 0.336 56.726 56.400 -0.016 0.000 0.950 111 E CB 0.679 30.369 29.700 -0.017 0.000 0.957 111 E HN 0.526 nan 8.360 nan 0.000 0.497 112 K N 0.478 120.878 120.400 -0.000 0.000 2.542 112 K HA 0.461 4.828 4.320 0.079 0.000 0.259 112 K C -1.412 175.188 176.600 0.000 0.000 0.932 112 K CA -0.686 55.609 56.287 0.014 0.000 0.820 112 K CB 2.031 34.565 32.500 0.058 0.000 1.345 112 K HN -0.041 nan 8.250 nan 0.000 0.432 113 I N 0.956 121.496 120.570 -0.050 0.000 2.533 113 I HA 0.295 4.513 4.170 0.079 0.000 0.290 113 I C -1.414 174.604 176.117 -0.166 0.000 1.056 113 I CA -0.337 60.878 61.300 -0.142 0.000 1.057 113 I CB 2.209 40.068 38.000 -0.235 0.000 1.240 113 I HN 0.854 nan 8.210 nan 0.000 0.423 114 S N 7.723 123.316 115.700 -0.178 0.000 2.473 114 S HA 0.760 5.278 4.470 0.079 0.000 0.307 114 S C -1.226 173.238 174.600 -0.228 0.000 1.094 114 S CA -0.538 57.538 58.200 -0.207 0.000 1.070 114 S CB 1.101 64.237 63.200 -0.107 0.000 1.019 114 S HN 0.570 nan 8.310 nan 0.000 0.480 115 L N 4.802 125.862 121.223 -0.273 0.000 2.385 115 L HA 0.647 5.034 4.340 0.079 0.000 0.273 115 L C -0.899 175.907 176.870 -0.106 0.000 0.990 115 L CA -0.604 54.106 54.840 -0.217 0.000 0.821 115 L CB 1.926 43.824 42.059 -0.269 0.000 1.279 115 L HN 0.622 nan 8.230 nan 0.000 0.412 116 I N 1.629 122.175 120.570 -0.039 0.000 2.474 116 I HA 0.654 4.871 4.170 0.079 0.000 0.294 116 I C 0.246 176.347 176.117 -0.026 0.000 1.005 116 I CA -0.431 60.884 61.300 0.025 0.000 1.113 116 I CB 2.095 40.115 38.000 0.033 0.000 1.289 116 I HN 0.638 nan 8.210 nan 0.000 0.436 117 G N 4.436 113.240 108.800 0.006 0.000 2.683 117 G HA2 0.586 4.593 3.960 0.079 0.000 0.299 117 G HA3 0.586 4.593 3.960 0.079 0.000 0.299 117 G C -1.161 173.752 174.900 0.021 0.000 1.432 117 G CA -0.356 44.752 45.100 0.012 0.000 0.978 117 G HN 0.588 nan 8.290 nan 0.000 0.513 118 E N 1.750 121.935 120.200 -0.024 0.000 2.155 118 E HA 0.134 4.531 4.350 0.079 0.000 0.264 118 E C -0.301 176.263 176.600 -0.059 0.000 0.886 118 E CA -0.581 55.829 56.400 0.018 0.000 0.752 118 E CB 2.440 32.124 29.700 -0.027 0.000 1.133 118 E HN 0.669 nan 8.360 nan 0.000 0.414 119 E N 3.436 123.653 120.200 0.028 0.000 2.481 119 E HA -0.047 4.351 4.350 0.079 0.000 0.263 119 E C -0.637 175.891 176.600 -0.121 0.000 0.992 119 E CA 0.160 56.527 56.400 -0.055 0.000 0.938 119 E CB 0.540 30.266 29.700 0.044 0.000 0.933 119 E HN 0.434 nan 8.360 nan 0.000 0.453 120 I N 7.549 128.031 120.570 -0.147 0.000 2.395 120 I HA 0.200 4.417 4.170 0.079 0.000 0.282 120 I C -1.998 173.965 176.117 -0.256 0.000 1.107 120 I CA -2.046 59.160 61.300 -0.157 0.000 1.210 120 I CB 0.900 38.915 38.000 0.024 0.000 1.456 120 I HN 0.367 nan 8.210 nan 0.000 0.504 121 P HA 0.085 nan 4.420 nan 0.000 0.267 121 P C -0.900 176.115 177.300 -0.475 0.000 1.200 121 P CA 0.438 63.438 63.100 -0.166 0.000 0.772 121 P CB 0.519 32.198 31.700 -0.034 0.000 0.855 122 F N -0.219 119.768 119.950 0.062 0.000 2.576 122 F HA 0.406 4.979 4.527 0.077 0.000 0.313 122 F C 0.811 176.698 175.800 0.144 0.000 1.078 122 F CA -0.683 57.369 58.000 0.087 0.000 0.921 122 F CB 2.166 41.186 39.000 0.033 0.000 1.232 122 F HN 0.226 nan 8.300 nan 0.000 0.459 123 E N 0.084 120.493 120.200 0.350 0.000 2.235 123 E HA 0.447 4.844 4.350 0.079 0.000 0.265 123 E C -0.764 176.007 176.600 0.285 0.000 0.940 123 E CA -1.001 55.559 56.400 0.267 0.000 0.819 123 E CB 1.959 31.770 29.700 0.185 0.000 1.206 123 E HN 0.632 nan 8.360 nan 0.000 0.409 124 T N -0.884 113.776 114.554 0.178 0.000 2.910 124 T HA 0.341 4.738 4.350 0.079 0.000 0.293 124 T C 0.296 174.923 174.700 -0.122 0.000 1.015 124 T CA -0.745 61.339 62.100 -0.027 0.000 1.094 124 T CB 1.116 69.896 68.868 -0.147 0.000 0.968 124 T HN 0.535 nan 8.240 nan 0.000 0.521 125 T N -0.382 113.979 114.554 -0.320 0.000 2.926 125 T HA 0.755 5.152 4.350 0.079 0.000 0.289 125 T C -1.059 173.358 174.700 -0.473 0.000 1.054 125 T CA -0.943 61.044 62.100 -0.188 0.000 1.015 125 T CB 1.093 69.902 68.868 -0.099 0.000 1.167 125 T HN 0.492 nan 8.240 nan 0.000 0.526 126 F N 0.071 119.986 119.950 -0.059 0.000 2.561 126 F HA 0.836 5.410 4.527 0.077 0.000 0.321 126 F C 0.367 176.137 175.800 -0.049 0.000 1.065 126 F CA -0.903 57.067 58.000 -0.051 0.000 0.934 126 F CB 2.227 41.212 39.000 -0.026 0.000 1.215 126 F HN 1.046 nan 8.300 nan 0.000 0.471 127 A N 0.946 123.832 122.820 0.110 0.000 2.515 127 A HA 0.758 5.125 4.320 0.079 0.000 0.298 127 A C -1.747 175.869 177.584 0.053 0.000 1.059 127 A CA -0.762 51.303 52.037 0.047 0.000 0.698 127 A CB 1.363 20.354 19.000 -0.015 0.000 1.289 127 A HN 0.489 nan 8.150 nan 0.000 0.404 128 V N 1.891 121.827 119.914 0.037 0.000 2.406 128 V HA 0.574 4.742 4.120 0.079 0.000 0.272 128 V C 0.178 176.281 176.094 0.015 0.000 1.043 128 V CA 0.104 62.421 62.300 0.028 0.000 0.915 128 V CB 0.740 32.576 31.823 0.022 0.000 0.988 128 V HN 0.900 nan 8.190 nan 0.000 0.466 129 K N 3.610 124.018 120.400 0.014 0.000 2.557 129 K HA 0.409 4.776 4.320 0.079 0.000 0.261 129 K C 0.111 176.716 176.600 0.009 0.000 0.932 129 K CA -0.606 55.685 56.287 0.007 0.000 0.829 129 K CB 1.184 33.685 32.500 0.001 0.000 1.358 129 K HN 0.601 nan 8.250 nan 0.000 0.430 130 N N 1.683 120.386 118.700 0.006 0.000 2.800 130 N HA -0.246 4.542 4.740 0.079 0.000 0.250 130 N C 0.474 175.988 175.510 0.008 0.000 1.078 130 N CA 1.226 54.280 53.050 0.006 0.000 0.804 130 N CB -0.868 37.622 38.487 0.006 0.000 1.135 130 N HN 0.988 nan 8.380 nan 0.000 0.565 131 G N -0.683 108.122 108.800 0.009 0.000 2.259 131 G HA2 -0.293 3.714 3.960 0.079 0.000 0.217 131 G HA3 -0.293 3.714 3.960 0.079 0.000 0.217 131 G C -0.180 174.727 174.900 0.011 0.000 1.001 131 G CA 0.236 45.341 45.100 0.008 0.000 0.627 131 G HN 0.898 nan 8.290 nan 0.000 0.501 132 N N -1.473 117.236 118.700 0.016 0.000 2.381 132 N HA 0.665 5.453 4.740 0.079 0.000 0.294 132 N C -0.423 175.108 175.510 0.034 0.000 1.216 132 N CA -1.094 51.969 53.050 0.022 0.000 0.803 132 N CB 1.626 40.127 38.487 0.023 0.000 1.372 132 N HN 0.242 nan 8.380 nan 0.000 0.500 133 R N 0.825 121.351 120.500 0.042 0.000 2.254 133 R HA 0.627 5.014 4.340 0.079 0.000 0.318 133 R C -1.367 175.008 176.300 0.125 0.000 1.031 133 R CA -0.302 55.842 56.100 0.073 0.000 0.905 133 R CB 0.729 31.056 30.300 0.046 0.000 1.050 133 R HN 0.747 nan 8.270 nan 0.000 0.456 134 A N 2.811 125.737 122.820 0.177 0.000 2.594 134 A HA 0.627 4.994 4.320 0.079 0.000 0.295 134 A C -1.195 176.467 177.584 0.130 0.000 1.071 134 A CA -0.630 51.523 52.037 0.194 0.000 0.685 134 A CB 1.434 20.482 19.000 0.080 0.000 1.285 134 A HN 0.828 nan 8.150 nan 0.000 0.405 135 A N 0.925 123.733 122.820 -0.019 0.000 2.546 135 A HA 0.492 4.859 4.320 0.079 0.000 0.243 135 A C 0.774 178.168 177.584 -0.317 0.000 1.063 135 A CA 0.910 52.642 52.037 -0.509 0.000 0.757 135 A CB -0.258 18.454 19.000 -0.480 0.000 0.991 135 A HN 1.751 nan 8.150 nan 0.000 0.503 136 S N 0.768 116.222 115.700 -0.411 0.000 2.548 136 S HA 0.193 4.710 4.470 0.079 0.000 0.277 136 S C 1.266 175.642 174.600 -0.372 0.000 1.315 136 S CA 0.076 58.078 58.200 -0.330 0.000 1.050 136 S CB 0.419 63.395 63.200 -0.372 0.000 0.918 136 S HN 0.781 nan 8.310 nan 0.000 0.497 137 E N 5.005 125.081 120.200 -0.207 0.000 2.479 137 E HA 0.045 4.442 4.350 0.079 0.000 0.193 137 E C 0.880 177.459 176.600 -0.034 0.000 1.049 137 E CA 0.451 56.808 56.400 -0.071 0.000 0.870 137 E CB -0.064 29.660 29.700 0.041 0.000 0.944 137 E HN 0.717 nan 8.360 nan 0.000 0.492 138 L N 0.136 121.240 121.223 -0.197 0.000 2.547 138 L HA 0.252 4.640 4.340 0.079 0.000 0.218 138 L C 0.524 177.265 176.870 -0.215 0.000 1.048 138 L CA 0.016 54.809 54.840 -0.078 0.000 0.859 138 L CB 0.849 42.882 42.059 -0.043 0.000 1.128 138 L HN -0.150 nan 8.230 nan 0.000 0.483 139 V N 0.639 120.249 119.914 -0.505 0.000 2.398 139 V HA 0.403 4.570 4.120 0.079 0.000 0.286 139 V C -0.849 174.776 176.094 -0.782 0.000 1.026 139 V CA -0.355 61.704 62.300 -0.402 0.000 0.868 139 V CB 1.361 33.048 31.823 -0.227 0.000 0.982 139 V HN -0.058 nan 8.190 nan 0.000 0.443 140 F N 2.574 122.490 119.950 -0.055 0.000 2.576 140 F HA 0.566 5.140 4.527 0.077 0.000 0.313 140 F C 0.016 175.874 175.800 0.097 0.000 1.078 140 F CA -0.939 57.061 58.000 -0.000 0.000 0.921 140 F CB 2.107 41.066 39.000 -0.069 0.000 1.232 140 F HN 0.276 nan 8.300 nan 0.000 0.459 141 K N 2.738 123.333 120.400 0.326 0.000 2.263 141 K HA 0.297 4.664 4.320 0.079 0.000 0.272 141 K C -0.538 176.245 176.600 0.305 0.000 1.033 141 K CA -0.705 55.734 56.287 0.253 0.000 0.884 141 K CB 1.016 33.609 32.500 0.155 0.000 1.107 141 K HN 0.662 nan 8.250 nan 0.000 0.460 142 K N 2.391 122.941 120.400 0.251 0.000 2.412 142 K HA 0.006 4.374 4.320 0.079 0.000 0.281 142 K C -0.732 175.822 176.600 -0.078 0.000 1.027 142 K CA 0.127 56.399 56.287 -0.026 0.000 0.989 142 K CB 0.787 33.268 32.500 -0.032 0.000 0.935 142 K HN 0.468 nan 8.250 nan 0.000 0.475 143 S N 3.340 118.931 115.700 -0.182 0.000 2.451 143 S HA 0.348 4.865 4.470 0.079 0.000 0.301 143 S C 0.104 174.649 174.600 -0.092 0.000 1.116 143 S CA -0.800 57.351 58.200 -0.080 0.000 1.093 143 S CB 0.918 64.099 63.200 -0.032 0.000 1.017 143 S HN 0.702 nan 8.310 nan 0.000 0.482 144 R N 2.880 123.357 120.500 -0.038 0.000 2.466 144 R HA 0.306 4.693 4.340 0.079 0.000 0.279 144 R C 0.339 176.652 176.300 0.021 0.000 0.976 144 R CA -0.189 55.896 56.100 -0.024 0.000 1.081 144 R CB 0.078 30.366 30.300 -0.020 0.000 1.215 144 R HN 0.485 nan 8.270 nan 0.000 0.546 145 N N 1.260 119.982 118.700 0.037 0.000 2.607 145 N HA -0.022 4.765 4.740 0.079 0.000 0.284 145 N C 0.052 175.631 175.510 0.115 0.000 1.365 145 N CA -0.192 52.889 53.050 0.051 0.000 0.862 145 N CB -0.207 38.303 38.487 0.039 0.000 1.107 145 N HN 0.112 nan 8.380 nan 0.000 0.463 146 E N 0.585 120.826 120.200 0.069 0.000 2.383 146 E HA 0.062 4.459 4.350 0.079 0.000 0.264 146 E C -1.012 175.664 176.600 0.127 0.000 1.050 146 E CA -0.061 56.354 56.400 0.026 0.000 0.896 146 E CB 0.290 29.974 29.700 -0.026 0.000 0.982 146 E HN 0.524 nan 8.360 nan 0.000 0.424 147 Y N -1.227 119.066 120.300 -0.012 0.000 2.534 147 Y HA 0.710 5.307 4.550 0.078 0.000 0.345 147 Y C -0.782 175.121 175.900 0.004 0.000 1.031 147 Y CA -1.227 56.866 58.100 -0.012 0.000 1.022 147 Y CB 0.811 39.249 38.460 -0.036 0.000 1.292 147 Y HN 0.649 nan 8.280 nan 0.000 0.459 148 A N 1.796 124.709 122.820 0.155 0.000 2.351 148 A HA 0.701 5.068 4.320 0.079 0.000 0.257 148 A C 0.189 177.847 177.584 0.124 0.000 1.087 148 A CA 0.360 52.458 52.037 0.101 0.000 0.798 148 A CB 0.002 19.096 19.000 0.156 0.000 1.033 148 A HN 1.145 nan 8.150 nan 0.000 0.488 149 T N -2.126 112.435 114.554 0.011 0.000 2.901 149 T HA 0.840 5.238 4.350 0.079 0.000 0.293 149 T C -0.567 174.109 174.700 -0.039 0.000 1.084 149 T CA -0.129 61.976 62.100 0.008 0.000 1.008 149 T CB 1.802 70.647 68.868 -0.038 0.000 1.170 149 T HN 2.079 nan 8.240 nan 0.000 0.509 150 A N 0.843 123.667 122.820 0.008 0.000 2.549 150 A HA 0.752 5.119 4.320 0.079 0.000 0.297 150 A C -2.014 175.614 177.584 0.072 0.000 1.061 150 A CA -0.881 51.169 52.037 0.022 0.000 0.690 150 A CB 1.539 20.588 19.000 0.081 0.000 1.287 150 A HN 1.171 nan 8.150 nan 0.000 0.402 151 Y N 1.242 121.493 120.300 -0.082 0.000 2.457 151 Y HA 0.730 5.327 4.550 0.078 0.000 0.343 151 Y C -1.796 174.068 175.900 -0.059 0.000 0.994 151 Y CA -1.306 56.742 58.100 -0.087 0.000 1.031 151 Y CB 1.937 40.329 38.460 -0.114 0.000 1.246 151 Y HN 0.945 nan 8.280 nan 0.000 0.449 152 L N 6.649 127.406 121.223 -0.776 0.000 2.505 152 L HA 0.521 4.908 4.340 0.079 0.000 0.266 152 L C -2.105 174.310 176.870 -0.758 0.000 0.954 152 L CA -0.346 54.127 54.840 -0.611 0.000 0.852 152 L CB 1.963 43.861 42.059 -0.269 0.000 1.282 152 L HN 0.792 nan 8.230 nan 0.000 0.403 153 N N 5.986 124.334 118.700 -0.586 0.000 2.372 153 N HA 0.544 5.331 4.740 0.079 0.000 0.285 153 N C -1.701 173.705 175.510 -0.175 0.000 1.008 153 N CA -0.374 52.467 53.050 -0.348 0.000 0.880 153 N CB 1.756 40.104 38.487 -0.232 0.000 1.239 153 N HN 0.842 nan 8.380 nan 0.000 0.484 154 M N 4.143 123.663 119.600 -0.133 0.000 2.327 154 M HA 0.370 4.897 4.480 0.079 0.000 0.298 154 M C -1.341 174.932 176.300 -0.045 0.000 1.065 154 M CA -0.791 54.463 55.300 -0.076 0.000 0.916 154 M CB 1.784 34.335 32.600 -0.081 0.000 1.630 154 M HN 0.287 nan 8.290 nan 0.000 0.442 155 V N 1.994 121.895 119.914 -0.022 0.000 2.864 155 V HA 0.700 4.867 4.120 0.079 0.000 0.314 155 V C -0.910 175.182 176.094 -0.003 0.000 1.073 155 V CA -1.017 61.279 62.300 -0.007 0.000 0.956 155 V CB 1.829 33.654 31.823 0.003 0.000 1.023 155 V HN 1.035 nan 8.190 nan 0.000 0.435 156 R N 3.130 123.630 120.500 -0.001 0.000 2.202 156 R HA 0.398 4.785 4.340 0.079 0.000 0.334 156 R C -0.283 176.019 176.300 0.003 0.000 1.036 156 R CA -0.405 55.695 56.100 0.001 0.000 0.878 156 R CB 0.382 30.683 30.300 0.001 0.000 1.067 156 R HN 0.920 nan 8.270 nan 0.000 0.457 157 N N 2.697 121.399 118.700 0.005 0.000 2.381 157 N HA -0.028 4.759 4.740 0.079 0.000 0.254 157 N C 0.531 176.044 175.510 0.005 0.000 1.264 157 N CA -0.186 52.867 53.050 0.005 0.000 0.942 157 N CB 0.706 39.197 38.487 0.007 0.000 1.190 157 N HN 0.647 nan 8.380 nan 0.000 0.495 158 E N 0.109 120.312 120.200 0.005 0.000 2.085 158 E HA -0.197 4.200 4.350 0.079 0.000 0.194 158 E C 0.458 177.061 176.600 0.006 0.000 0.994 158 E CA 1.247 57.651 56.400 0.005 0.000 0.801 158 E CB 0.027 29.730 29.700 0.004 0.000 0.743 158 E HN 0.579 nan 8.360 nan 0.000 0.453 159 D N -0.535 119.869 120.400 0.006 0.000 2.324 159 D HA -0.084 4.603 4.640 0.079 0.000 0.235 159 D C 0.216 176.520 176.300 0.007 0.000 1.095 159 D CA 0.235 54.239 54.000 0.006 0.000 0.871 159 D CB -0.045 40.759 40.800 0.007 0.000 0.906 159 D HN 0.037 nan 8.370 nan 0.000 0.522 160 N N -0.139 118.565 118.700 0.007 0.000 2.925 160 N HA -0.173 4.614 4.740 0.079 0.000 0.244 160 N C -0.578 174.936 175.510 0.006 0.000 1.000 160 N CA 1.290 54.344 53.050 0.006 0.000 0.895 160 N CB -1.895 36.596 38.487 0.006 0.000 1.119 160 N HN 0.523 nan 8.380 nan 0.000 0.569 161 T N -1.106 113.453 114.554 0.008 0.000 2.828 161 T HA 0.525 4.923 4.350 0.079 0.000 0.290 161 T C 0.752 175.457 174.700 0.008 0.000 1.019 161 T CA -0.607 61.499 62.100 0.010 0.000 1.031 161 T CB 1.272 70.148 68.868 0.013 0.000 1.001 161 T HN 0.221 nan 8.240 nan 0.000 0.531 162 L N 1.703 122.932 121.223 0.010 0.000 2.307 162 L HA 0.555 4.942 4.340 0.079 0.000 0.284 162 L C -0.133 176.745 176.870 0.013 0.000 1.023 162 L CA -0.871 53.973 54.840 0.007 0.000 0.810 162 L CB 1.194 43.255 42.059 0.003 0.000 1.231 162 L HN 0.728 nan 8.230 nan 0.000 0.423 163 N N 2.358 121.064 118.700 0.009 0.000 2.260 163 N HA 0.502 5.289 4.740 0.079 0.000 0.293 163 N C -1.004 174.511 175.510 0.008 0.000 1.058 163 N CA -0.543 52.516 53.050 0.015 0.000 0.824 163 N CB 2.510 41.006 38.487 0.014 0.000 1.551 163 N HN 0.467 nan 8.380 nan 0.000 0.475 164 I N 1.894 122.477 120.570 0.021 0.000 2.436 164 I HA 0.050 4.267 4.170 0.079 0.000 0.289 164 I C 1.464 177.583 176.117 0.003 0.000 1.083 164 I CA 0.117 61.423 61.300 0.010 0.000 1.372 164 I CB 0.742 38.773 38.000 0.051 0.000 1.408 164 I HN 0.771 nan 8.210 nan 0.000 0.516 165 T N 1.328 115.874 114.554 -0.013 0.000 3.044 165 T HA 0.150 4.547 4.350 0.079 0.000 0.255 165 T C 0.571 175.273 174.700 0.003 0.000 1.073 165 T CA 0.177 62.275 62.100 -0.002 0.000 1.125 165 T CB 0.316 69.185 68.868 0.001 0.000 0.908 165 T HN 0.584 nan 8.240 nan 0.000 0.480 166 E N 0.198 120.389 120.200 -0.016 0.000 2.321 166 E HA 0.376 4.773 4.350 0.079 0.000 0.278 166 E C -1.868 174.709 176.600 -0.039 0.000 0.902 166 E CA -0.724 55.684 56.400 0.012 0.000 0.758 166 E CB 1.651 31.415 29.700 0.107 0.000 1.213 166 E HN 0.073 nan 8.360 nan 0.000 0.426 167 Q N 3.032 122.847 119.800 0.024 0.000 2.289 167 Q HA 0.324 4.711 4.340 0.079 0.000 0.270 167 Q C -1.971 174.075 176.000 0.077 0.000 1.038 167 Q CA -0.448 55.370 55.803 0.025 0.000 0.812 167 Q CB 2.211 30.967 28.738 0.030 0.000 1.300 167 Q HN 0.717 nan 8.270 nan 0.000 0.427 168 Q N 1.690 121.538 119.800 0.080 0.000 2.284 168 Q HA 0.558 4.945 4.340 0.079 0.000 0.269 168 Q C -1.430 174.472 176.000 -0.164 0.000 1.026 168 Q CA -0.215 55.572 55.803 -0.028 0.000 0.831 168 Q CB 1.939 30.676 28.738 -0.003 0.000 1.322 168 Q HN 0.678 nan 8.270 nan 0.000 0.419 169 S N 0.533 115.946 115.700 -0.478 0.000 2.718 169 S HA 1.004 5.521 4.470 0.079 0.000 0.300 169 S C -0.465 173.314 174.600 -1.369 0.000 1.117 169 S CA -0.182 57.553 58.200 -0.774 0.000 1.002 169 S CB 1.758 64.510 63.200 -0.747 0.000 1.092 169 S HN 0.779 nan 8.310 nan 0.000 0.542 170 G N -0.277 107.768 108.800 -1.260 0.000 2.576 170 G HA2 0.535 4.542 3.960 0.079 0.000 0.290 170 G HA3 0.535 4.542 3.960 0.079 0.000 0.290 170 G C -2.462 172.215 174.900 -0.371 0.000 1.442 170 G CA -0.566 43.956 45.100 -0.963 0.000 0.792 170 G HN 0.577 nan 8.290 nan 0.000 0.491 171 L N 0.585 121.735 121.223 -0.121 0.000 2.406 171 L HA 0.906 5.293 4.340 0.079 0.000 0.272 171 L C -0.083 176.662 176.870 -0.208 0.000 0.980 171 L CA -0.633 54.177 54.840 -0.050 0.000 0.831 171 L CB 1.300 43.432 42.059 0.123 0.000 1.253 171 L HN 1.269 nan 8.230 nan 0.000 0.406 172 A N 3.043 125.594 122.820 -0.447 0.000 2.380 172 A HA 0.760 5.127 4.320 0.079 0.000 0.315 172 A C 0.725 177.954 177.584 -0.591 0.000 1.101 172 A CA -0.084 51.610 52.037 -0.572 0.000 0.771 172 A CB 1.308 19.820 19.000 -0.814 0.000 1.287 172 A HN 1.976 nan 8.150 nan 0.000 0.436 173 G N -0.573 108.031 108.800 -0.326 0.000 2.160 173 G HA2 -0.045 3.962 3.960 0.079 0.000 0.244 173 G HA3 -0.045 3.962 3.960 0.079 0.000 0.244 173 G C -0.175 174.634 174.900 -0.153 0.000 1.022 173 G CA 0.398 45.380 45.100 -0.197 0.000 0.741 173 G HN 1.585 nan 8.290 nan 0.000 0.508 174 L N 0.751 121.905 121.223 -0.116 0.000 2.278 174 L HA 0.596 4.983 4.340 0.079 0.000 0.287 174 L C 0.280 177.134 176.870 -0.027 0.000 1.072 174 L CA -0.183 54.629 54.840 -0.048 0.000 0.819 174 L CB 0.828 42.884 42.059 -0.005 0.000 1.176 174 L HN 0.322 nan 8.230 nan 0.000 0.435 175 Q N 6.621 126.411 119.800 -0.017 0.000 2.381 175 Q HA 0.537 4.924 4.340 0.079 0.000 0.263 175 Q C -1.407 174.745 176.000 0.254 0.000 1.030 175 Q CA -0.346 55.499 55.803 0.071 0.000 0.772 175 Q CB 1.818 30.486 28.738 -0.117 0.000 1.232 175 Q HN 0.610 nan 8.270 nan 0.000 0.476 176 L N 3.591 125.032 121.223 0.363 0.000 2.341 176 L HA 0.645 5.032 4.340 0.079 0.000 0.278 176 L C -0.651 176.397 176.870 0.296 0.000 1.005 176 L CA -0.807 54.216 54.840 0.305 0.000 0.818 176 L CB 1.829 44.131 42.059 0.405 0.000 1.259 176 L HN 0.545 nan 8.230 nan 0.000 0.418 177 I N 3.172 123.674 120.570 -0.113 0.000 2.433 177 I HA 0.375 4.592 4.170 0.079 0.000 0.292 177 I C -0.755 175.132 176.117 -0.384 0.000 1.001 177 I CA -0.504 60.572 61.300 -0.374 0.000 1.119 177 I CB 1.690 39.119 38.000 -0.952 0.000 1.289 177 I HN 0.606 nan 8.210 nan 0.000 0.438 178 K N 6.558 126.678 120.400 -0.465 0.000 2.339 178 K HA 0.298 4.665 4.320 0.079 0.000 0.264 178 K C 0.645 177.049 176.600 -0.327 0.000 0.986 178 K CA -0.563 55.386 56.287 -0.564 0.000 0.866 178 K CB 1.719 33.611 32.500 -1.013 0.000 1.103 178 K HN 0.621 nan 8.250 nan 0.000 0.441 179 V N 0.475 120.247 119.914 -0.236 0.000 2.667 179 V HA -0.024 4.143 4.120 0.079 0.000 0.252 179 V C 0.568 176.612 176.094 -0.083 0.000 1.065 179 V CA 1.340 63.554 62.300 -0.144 0.000 1.083 179 V CB -0.572 31.221 31.823 -0.050 0.000 0.692 179 V HN 0.674 nan 8.190 nan 0.000 0.468 180 S N -2.200 113.446 115.700 -0.090 0.000 2.688 180 S HA 0.685 5.203 4.470 0.079 0.000 0.275 180 S C 0.516 175.077 174.600 -0.064 0.000 1.175 180 S CA 0.178 58.354 58.200 -0.041 0.000 0.818 180 S CB 1.000 64.197 63.200 -0.005 0.000 1.157 180 S HN 1.954 nan 8.310 nan 0.000 0.482 181 G N 1.076 109.860 108.800 -0.027 0.000 2.256 181 G HA2 -0.131 3.877 3.960 0.079 0.000 0.272 181 G HA3 -0.131 3.877 3.960 0.079 0.000 0.272 181 G C -0.586 174.325 174.900 0.019 0.000 1.076 181 G CA 0.032 45.118 45.100 -0.023 0.000 0.882 181 G HN 0.881 nan 8.290 nan 0.000 0.497 182 N N -0.466 118.262 118.700 0.046 0.000 2.277 182 N HA 0.715 5.502 4.740 0.079 0.000 0.286 182 N C -0.520 175.051 175.510 0.102 0.000 1.140 182 N CA 0.102 53.209 53.050 0.095 0.000 0.799 182 N CB 2.263 40.816 38.487 0.110 0.000 1.596 182 N HN 0.713 nan 8.380 nan 0.000 0.473 183 S N -0.048 115.730 115.700 0.129 0.000 2.595 183 S HA 0.743 5.260 4.470 0.079 0.000 0.281 183 S C -1.548 173.202 174.600 0.249 0.000 1.117 183 S CA -0.687 57.601 58.200 0.146 0.000 0.873 183 S CB 1.858 65.110 63.200 0.087 0.000 1.108 183 S HN 0.420 nan 8.310 nan 0.000 0.477 184 F N 2.704 122.702 119.950 0.080 0.000 2.949 184 F HA 0.560 5.134 4.527 0.079 0.000 0.376 184 F C -0.813 175.133 175.800 0.243 0.000 1.205 184 F CA -0.653 57.420 58.000 0.122 0.000 1.155 184 F CB 1.191 40.230 39.000 0.066 0.000 1.495 184 F HN 0.801 nan 8.300 nan 0.000 0.551 185 V N 1.601 121.432 119.914 -0.138 0.000 3.074 185 V HA 0.988 5.155 4.120 0.079 0.000 0.314 185 V C 0.421 176.305 176.094 -0.350 0.000 1.117 185 V CA -0.304 61.860 62.300 -0.227 0.000 1.014 185 V CB 1.306 33.045 31.823 -0.139 0.000 1.057 185 V HN 1.311 nan 8.190 nan 0.000 0.438 186 G N 1.391 109.903 108.800 -0.481 0.000 2.157 186 G HA2 -0.200 3.807 3.960 0.079 0.000 0.248 186 G HA3 -0.200 3.807 3.960 0.079 0.000 0.248 186 G C -0.247 174.441 174.900 -0.353 0.000 0.979 186 G CA 0.331 45.210 45.100 -0.368 0.000 0.650 186 G HN 1.973 nan 8.290 nan 0.000 0.529 187 F N 0.098 119.849 119.950 -0.332 0.000 2.375 187 F HA 0.756 5.330 4.527 0.079 0.000 0.313 187 F C 0.963 176.683 175.800 -0.133 0.000 1.176 187 F CA -2.257 55.589 58.000 -0.257 0.000 1.142 187 F CB 0.417 39.208 39.000 -0.348 0.000 1.275 187 F HN 0.065 nan 8.300 nan 0.000 0.544 188 I N 2.507 123.167 120.570 0.151 0.000 2.741 188 I HA 0.028 4.246 4.170 0.079 0.000 0.288 188 I C 0.284 176.465 176.117 0.106 0.000 1.192 188 I CA 0.407 61.755 61.300 0.080 0.000 1.426 188 I CB 0.074 38.131 38.000 0.094 0.000 1.367 188 I HN 0.492 nan 8.210 nan 0.000 0.563 189 R N 6.062 126.562 120.500 -0.001 0.000 2.288 189 R HA 0.306 4.693 4.340 0.079 0.000 0.326 189 R C -0.904 175.402 176.300 0.009 0.000 0.959 189 R CA -0.488 55.611 56.100 -0.002 0.000 0.834 189 R CB 1.331 31.581 30.300 -0.083 0.000 1.157 189 R HN 0.726 nan 8.270 nan 0.000 0.470 190 D N 0.310 120.732 120.400 0.036 0.000 3.344 190 D HA -0.043 4.644 4.640 0.079 0.000 0.308 190 D C 0.703 176.974 176.300 -0.048 0.000 1.356 190 D CA -0.536 53.463 54.000 -0.002 0.000 0.998 190 D CB 0.052 40.867 40.800 0.025 0.000 1.370 190 D HN 0.269 nan 8.370 nan 0.000 0.610 191 E N -0.571 119.529 120.200 -0.168 0.000 2.418 191 E HA -0.137 4.260 4.350 0.079 0.000 0.197 191 E C 0.657 177.046 176.600 -0.351 0.000 1.026 191 E CA 0.897 57.118 56.400 -0.298 0.000 0.862 191 E CB -0.375 29.066 29.700 -0.433 0.000 0.799 191 E HN 0.497 nan 8.360 nan 0.000 0.518 192 Y N 1.540 121.852 120.300 0.020 0.000 2.462 192 Y HA 0.200 4.798 4.550 0.079 0.000 0.261 192 Y C 0.647 176.566 175.900 0.032 0.000 1.146 192 Y CA 0.209 58.320 58.100 0.019 0.000 1.283 192 Y CB 0.592 39.059 38.460 0.011 0.000 1.090 192 Y HN -0.155 nan 8.280 nan 0.000 0.526 193 T N 0.550 115.189 114.554 0.141 0.000 2.733 193 T HA 0.230 4.628 4.350 0.079 0.000 0.294 193 T C 1.014 175.783 174.700 0.115 0.000 0.956 193 T CA -0.041 62.149 62.100 0.149 0.000 0.987 193 T CB 0.813 69.789 68.868 0.181 0.000 0.920 193 T HN 0.338 nan 8.240 nan 0.000 0.470 194 T N 0.599 115.221 114.554 0.113 0.000 3.091 194 T HA 0.277 4.674 4.350 0.079 0.000 0.277 194 T C 0.298 175.066 174.700 0.113 0.000 0.996 194 T CA -0.482 61.673 62.100 0.093 0.000 0.897 194 T CB -0.077 68.831 68.868 0.067 0.000 1.109 194 T HN 0.304 nan 8.240 nan 0.000 0.534 195 L N 4.662 125.976 121.223 0.151 0.000 2.319 195 L HA 0.501 4.889 4.340 0.079 0.000 0.280 195 L C -2.393 174.654 176.870 0.294 0.000 1.099 195 L CA -1.941 53.001 54.840 0.169 0.000 0.828 195 L CB 0.549 42.647 42.059 0.065 0.000 1.150 195 L HN -0.040 nan 8.230 nan 0.000 0.442 196 P HA 0.139 nan 4.420 nan 0.000 0.278 196 P C -0.924 176.562 177.300 0.310 0.000 1.238 196 P CA -0.437 62.789 63.100 0.211 0.000 0.794 196 P CB 0.613 32.394 31.700 0.135 0.000 0.955 197 E N 1.121 121.427 120.200 0.177 0.000 2.413 197 E HA 0.067 4.465 4.350 0.079 0.000 0.263 197 E C -0.349 176.335 176.600 0.140 0.000 1.015 197 E CA 0.550 57.022 56.400 0.121 0.000 0.916 197 E CB 0.340 29.969 29.700 -0.119 0.000 0.947 197 E HN 0.391 nan 8.360 nan 0.000 0.440 198 D N 0.828 121.332 120.400 0.174 0.000 2.575 198 D HA 0.062 4.749 4.640 0.079 0.000 0.250 198 D C 0.316 176.690 176.300 0.122 0.000 1.279 198 D CA -0.335 53.756 54.000 0.151 0.000 0.925 198 D CB 1.213 42.128 40.800 0.192 0.000 1.261 198 D HN 0.293 nan 8.370 nan 0.000 0.567 199 S N 2.745 118.493 115.700 0.080 0.000 2.522 199 S HA 0.023 4.541 4.470 0.079 0.000 0.227 199 S C 0.753 175.395 174.600 0.069 0.000 0.986 199 S CA -0.056 58.180 58.200 0.059 0.000 0.929 199 S CB 0.181 63.401 63.200 0.033 0.000 0.769 199 S HN 0.352 nan 8.310 nan 0.000 0.529 200 N N 1.564 120.315 118.700 0.085 0.000 2.701 200 N HA 0.249 5.036 4.740 0.079 0.000 0.258 200 N C -1.242 174.330 175.510 0.105 0.000 1.262 200 N CA -0.405 52.694 53.050 0.082 0.000 0.780 200 N CB 1.313 39.843 38.487 0.070 0.000 1.380 200 N HN 0.600 nan 8.380 nan 0.000 0.548 201 R N 1.082 121.637 120.500 0.093 0.000 2.778 201 R HA 0.748 5.135 4.340 0.079 0.000 0.277 201 R C -2.651 173.650 176.300 0.003 0.000 0.977 201 R CA -1.727 54.422 56.100 0.082 0.000 0.950 201 R CB 1.828 32.185 30.300 0.096 0.000 1.165 201 R HN 0.102 nan 8.270 nan 0.000 0.474 202 P HA 0.073 nan 4.420 nan 0.000 0.241 202 P C -0.766 176.393 177.300 -0.235 0.000 1.780 202 P CA -0.466 62.490 63.100 -0.240 0.000 1.111 202 P CB 0.431 31.821 31.700 -0.517 0.000 1.852 203 L N 4.617 125.791 121.223 -0.083 0.000 2.477 203 L HA 0.294 4.681 4.340 0.079 0.000 0.272 203 L C -0.778 176.149 176.870 0.095 0.000 1.157 203 L CA 0.239 55.099 54.840 0.034 0.000 0.889 203 L CB -0.563 41.609 42.059 0.187 0.000 1.158 203 L HN 0.097 nan 8.230 nan 0.000 0.473 204 F N 6.976 126.831 119.950 -0.158 0.000 2.427 204 F HA 0.582 5.155 4.527 0.078 0.000 0.348 204 F C -0.716 175.090 175.800 0.011 0.000 1.125 204 F CA -1.297 56.619 58.000 -0.139 0.000 0.989 204 F CB 1.470 40.228 39.000 -0.404 0.000 1.165 204 F HN 0.330 nan 8.300 nan 0.000 0.442 205 V N 4.107 124.320 119.914 0.499 0.000 2.588 205 V HA 0.554 4.721 4.120 0.079 0.000 0.304 205 V C -1.593 174.743 176.094 0.402 0.000 1.042 205 V CA -0.878 61.564 62.300 0.237 0.000 0.877 205 V CB 1.528 33.362 31.823 0.020 0.000 0.996 205 V HN 0.487 nan 8.190 nan 0.000 0.425 206 Y N 4.375 124.681 120.300 0.009 0.000 2.326 206 Y HA 0.753 5.351 4.550 0.079 0.000 0.337 206 Y C 0.051 175.948 175.900 -0.005 0.000 1.023 206 Y CA -1.662 56.434 58.100 -0.006 0.000 1.143 206 Y CB 1.459 39.895 38.460 -0.040 0.000 1.183 206 Y HN 0.601 nan 8.280 nan 0.000 0.485 207 L N 3.762 125.066 121.223 0.136 0.000 2.362 207 L HA 0.467 4.854 4.340 0.079 0.000 0.275 207 L C -0.454 176.427 176.870 0.019 0.000 0.998 207 L CA -0.601 54.291 54.840 0.087 0.000 0.820 207 L CB 2.017 44.134 42.059 0.098 0.000 1.270 207 L HN 0.596 nan 8.230 nan 0.000 0.415 208 N N 3.583 122.281 118.700 -0.003 0.000 2.399 208 N HA 0.662 5.449 4.740 0.079 0.000 0.280 208 N C -1.389 174.048 175.510 -0.122 0.000 1.008 208 N CA -0.461 52.543 53.050 -0.076 0.000 0.894 208 N CB 1.247 39.688 38.487 -0.077 0.000 1.273 208 N HN 0.464 nan 8.380 nan 0.000 0.486 209 I N 2.418 122.905 120.570 -0.139 0.000 2.465 209 I HA 0.398 4.616 4.170 0.079 0.000 0.291 209 I C -0.548 175.506 176.117 -0.105 0.000 1.014 209 I CA -0.742 60.413 61.300 -0.241 0.000 1.093 209 I CB 1.993 39.857 38.000 -0.226 0.000 1.267 209 I HN 0.319 nan 8.210 nan 0.000 0.431 210 K N 5.662 125.992 120.400 -0.117 0.000 2.427 210 K HA 0.542 4.909 4.320 0.079 0.000 0.252 210 K C -1.751 174.841 176.600 -0.013 0.000 0.931 210 K CA -0.719 55.462 56.287 -0.176 0.000 0.793 210 K CB 2.549 34.998 32.500 -0.084 0.000 1.211 210 K HN 0.609 nan 8.250 nan 0.000 0.426 211 W N 1.210 122.406 121.300 -0.173 0.000 2.864 211 W HA 0.612 5.323 4.660 0.085 0.000 0.343 211 W C -0.963 175.454 176.519 -0.170 0.000 1.109 211 W CA -1.016 56.201 57.345 -0.214 0.000 1.192 211 W CB 0.876 30.131 29.460 -0.342 0.000 1.426 211 W HN 0.157 nan 8.180 nan 0.000 0.529 212 K N 1.759 122.173 120.400 0.022 0.000 2.259 212 K HA 0.414 4.781 4.320 0.079 0.000 0.252 212 K C -1.452 175.161 176.600 0.023 0.000 0.936 212 K CA -1.023 55.279 56.287 0.025 0.000 0.810 212 K CB 1.943 34.458 32.500 0.024 0.000 1.143 212 K HN 0.415 nan 8.250 nan 0.000 0.427 213 Y N 1.611 121.933 120.300 0.037 0.000 2.320 213 Y HA 0.124 4.714 4.550 0.068 0.000 0.324 213 Y C 1.434 177.336 175.900 0.003 0.000 1.190 213 Y CA -0.294 57.820 58.100 0.024 0.000 1.215 213 Y CB 1.020 39.474 38.460 -0.010 0.000 1.221 213 Y HN 0.493 nan 8.280 nan 0.000 0.486 214 K N 0.827 121.323 120.400 0.160 0.000 2.057 214 K HA -0.100 4.267 4.320 0.079 0.000 0.207 214 K C -0.277 176.369 176.600 0.078 0.000 1.049 214 K CA 1.219 57.562 56.287 0.093 0.000 0.931 214 K CB -0.013 32.530 32.500 0.072 0.000 0.714 214 K HN 0.512 nan 8.250 nan 0.000 0.440 215 N N 0.337 119.091 118.700 0.090 0.000 2.518 215 N HA 0.093 4.881 4.740 0.079 0.000 0.254 215 N C -0.099 175.351 175.510 -0.099 0.000 0.979 215 N CA -0.091 52.962 53.050 0.005 0.000 0.930 215 N CB 1.847 40.334 38.487 0.001 0.000 1.152 215 N HN -0.130 nan 8.380 nan 0.000 0.505 216 T N 0.789 115.252 114.554 -0.150 0.000 2.778 216 T HA -0.214 4.183 4.350 0.079 0.000 0.269 216 T C 1.572 175.807 174.700 -0.775 0.000 1.050 216 T CA 1.474 63.376 62.100 -0.330 0.000 1.137 216 T CB 0.057 68.817 68.868 -0.180 0.000 0.860 216 T HN 0.676 nan 8.240 nan 0.000 0.468 217 E N 0.923 120.751 120.200 -0.620 0.000 2.338 217 E HA -0.171 4.226 4.350 0.079 0.000 0.197 217 E C 1.083 177.298 176.600 -0.641 0.000 1.007 217 E CA 1.195 57.143 56.400 -0.752 0.000 0.849 217 E CB -0.180 29.388 29.700 -0.220 0.000 0.774 217 E HN 0.343 nan 8.360 nan 0.000 0.506 218 D N 1.208 121.291 120.400 -0.529 0.000 2.312 218 D HA -0.098 4.589 4.640 0.079 0.000 0.211 218 D C 2.002 177.911 176.300 -0.651 0.000 0.964 218 D CA 1.300 55.066 54.000 -0.390 0.000 0.877 218 D CB 0.059 40.767 40.800 -0.153 0.000 0.924 218 D HN 0.344 nan 8.370 nan 0.000 0.515 219 S N -0.420 114.644 115.700 -1.059 0.000 2.461 219 S HA -0.073 4.445 4.470 0.079 0.000 0.228 219 S C 1.664 176.340 174.600 0.126 0.000 1.005 219 S CA 0.166 57.965 58.200 -0.668 0.000 0.942 219 S CB -0.388 62.449 63.200 -0.604 0.000 0.776 219 S HN 0.012 nan 8.310 nan 0.000 0.514 220 F N 2.248 122.206 119.950 0.014 0.000 2.367 220 F HA 0.341 4.915 4.527 0.078 0.000 0.298 220 F C 2.384 178.205 175.800 0.036 0.000 1.094 220 F CA -0.208 57.828 58.000 0.060 0.000 1.409 220 F CB -1.324 37.699 39.000 0.038 0.000 1.064 220 F HN 0.432 nan 8.300 nan 0.000 0.528 221 G N -0.489 108.422 108.800 0.185 0.000 2.157 221 G HA2 -0.333 3.674 3.960 0.079 0.000 0.248 221 G HA3 -0.333 3.674 3.960 0.079 0.000 0.248 221 G C 1.155 176.090 174.900 0.058 0.000 0.979 221 G CA 0.698 45.809 45.100 0.019 0.000 0.650 221 G HN 0.302 nan 8.290 nan 0.000 0.529 222 T N 0.380 115.006 114.554 0.120 0.000 2.720 222 T HA -0.055 4.342 4.350 0.079 0.000 0.268 222 T C 1.051 175.788 174.700 0.062 0.000 1.037 222 T CA 1.452 63.603 62.100 0.085 0.000 1.144 222 T CB -0.076 68.867 68.868 0.126 0.000 0.864 222 T HN 0.447 nan 8.240 nan 0.000 0.444 223 N N 1.940 120.685 118.700 0.075 0.000 2.589 223 N HA 0.215 5.003 4.740 0.079 0.000 0.232 223 N C -2.200 173.373 175.510 0.105 0.000 1.015 223 N CA -1.597 51.497 53.050 0.074 0.000 0.931 223 N CB 1.755 40.283 38.487 0.068 0.000 1.150 223 N HN 0.172 nan 8.380 nan 0.000 0.512 224 P HA -0.066 nan 4.420 nan 0.000 0.220 224 P C 0.712 178.134 177.300 0.204 0.000 1.148 224 P CA 1.033 64.215 63.100 0.137 0.000 0.803 224 P CB 0.599 32.350 31.700 0.084 0.000 0.782 225 E N -0.033 120.261 120.200 0.156 0.000 2.130 225 E HA -0.166 4.232 4.350 0.079 0.000 0.196 225 E C 1.453 178.173 176.600 0.201 0.000 0.998 225 E CA 1.156 57.652 56.400 0.161 0.000 0.806 225 E CB -0.911 28.858 29.700 0.115 0.000 0.738 225 E HN 0.325 nan 8.360 nan 0.000 0.459 226 N N -0.598 118.222 118.700 0.202 0.000 2.353 226 N HA -0.042 4.746 4.740 0.079 0.000 0.185 226 N C -0.349 175.341 175.510 0.300 0.000 1.098 226 N CA 0.047 53.228 53.050 0.217 0.000 0.872 226 N CB 0.041 38.620 38.487 0.153 0.000 0.970 226 N HN 0.179 nan 8.380 nan 0.000 0.467 227 Y N 1.423 121.830 120.300 0.179 0.000 2.411 227 Y HA 0.162 4.747 4.550 0.058 0.000 0.333 227 Y C -0.025 175.976 175.900 0.168 0.000 1.186 227 Y CA -0.287 57.943 58.100 0.217 0.000 1.381 227 Y CB 0.740 39.316 38.460 0.194 0.000 1.273 227 Y HN -0.301 nan 8.280 nan 0.000 0.546 228 V N 6.804 126.424 119.914 -0.490 0.000 2.328 228 V HA 0.552 4.720 4.120 0.079 0.000 0.278 228 V C -0.003 175.569 176.094 -0.870 0.000 1.021 228 V CA -0.819 60.985 62.300 -0.827 0.000 0.838 228 V CB 0.489 31.580 31.823 -1.221 0.000 0.999 228 V HN 0.962 nan 8.190 nan 0.000 0.447 229 A N 3.928 126.425 122.820 -0.538 0.000 2.363 229 A HA 0.692 5.060 4.320 0.079 0.000 0.270 229 A C 1.466 178.810 177.584 -0.400 0.000 1.121 229 A CA 0.256 52.086 52.037 -0.345 0.000 0.800 229 A CB 0.945 19.639 19.000 -0.510 0.000 1.052 229 A HN 1.227 nan 8.150 nan 0.000 0.493 230 A N 1.982 124.732 122.820 -0.117 0.000 2.024 230 A HA -0.124 4.243 4.320 0.079 0.000 0.220 230 A C 1.656 179.147 177.584 -0.155 0.000 1.164 230 A CA 2.106 54.138 52.037 -0.008 0.000 0.643 230 A CB -0.440 18.672 19.000 0.187 0.000 0.806 230 A HN 0.886 nan 8.150 nan 0.000 0.451 231 E N -0.154 119.867 120.200 -0.299 0.000 2.106 231 E HA -0.176 4.221 4.350 0.079 0.000 0.192 231 E C 2.182 178.652 176.600 -0.218 0.000 0.984 231 E CA 1.442 57.679 56.400 -0.271 0.000 0.806 231 E CB -0.222 29.236 29.700 -0.403 0.000 0.750 231 E HN 0.764 nan 8.360 nan 0.000 0.458 232 Q N -0.199 119.413 119.800 -0.313 0.000 2.119 232 Q HA -0.084 4.304 4.340 0.079 0.000 0.201 232 Q C 1.923 177.878 176.000 -0.076 0.000 0.972 232 Q CA 0.719 56.468 55.803 -0.091 0.000 0.847 232 Q CB 0.072 28.829 28.738 0.032 0.000 0.903 232 Q HN 0.282 nan 8.270 nan 0.000 0.433 233 I N 0.668 121.105 120.570 -0.222 0.000 2.286 233 I HA -0.229 3.988 4.170 0.079 0.000 0.245 233 I C 2.443 178.508 176.117 -0.088 0.000 1.104 233 I CA 1.242 62.402 61.300 -0.234 0.000 1.397 233 I CB -0.972 36.719 38.000 -0.515 0.000 1.072 233 I HN 0.270 nan 8.210 nan 0.000 0.417 234 R N 1.262 121.724 120.500 -0.062 0.000 2.083 234 R HA -0.220 4.167 4.340 0.079 0.000 0.237 234 R C 1.720 178.034 176.300 0.023 0.000 1.137 234 R CA 2.172 58.271 56.100 -0.003 0.000 0.951 234 R CB -0.143 30.158 30.300 0.002 0.000 0.851 234 R HN 0.276 nan 8.270 nan 0.000 0.434 235 D N 0.392 120.801 120.400 0.015 0.000 2.144 235 D HA -0.099 4.589 4.640 0.079 0.000 0.200 235 D C 1.984 178.305 176.300 0.036 0.000 0.978 235 D CA 1.060 55.081 54.000 0.035 0.000 0.833 235 D CB -0.131 40.695 40.800 0.044 0.000 0.961 235 D HN 0.342 nan 8.370 nan 0.000 0.470 236 I N 1.176 121.761 120.570 0.026 0.000 2.179 236 I HA -0.273 3.944 4.170 0.079 0.000 0.242 236 I C 2.443 178.592 176.117 0.053 0.000 1.088 236 I CA 1.085 62.401 61.300 0.027 0.000 1.357 236 I CB -0.161 37.849 38.000 0.017 0.000 1.051 236 I HN -0.068 nan 8.210 nan 0.000 0.409 237 A N 0.690 123.549 122.820 0.065 0.000 1.877 237 A HA -0.249 4.119 4.320 0.079 0.000 0.216 237 A C 2.448 180.116 177.584 0.140 0.000 1.186 237 A CA 2.587 54.681 52.037 0.094 0.000 0.620 237 A CB -1.248 17.811 19.000 0.098 0.000 0.822 237 A HN 0.532 nan 8.150 nan 0.000 0.443 238 T N -3.445 111.191 114.554 0.136 0.000 2.857 238 T HA -0.089 4.308 4.350 0.079 0.000 0.266 238 T C 2.078 176.876 174.700 0.164 0.000 1.048 238 T CA 1.791 63.995 62.100 0.174 0.000 1.139 238 T CB -0.502 68.431 68.868 0.109 0.000 0.874 238 T HN 0.343 nan 8.240 nan 0.000 0.455 239 S N 0.487 116.253 115.700 0.109 0.000 2.355 239 S HA -0.053 4.464 4.470 0.079 0.000 0.222 239 S C 2.096 176.782 174.600 0.144 0.000 1.031 239 S CA 1.181 59.437 58.200 0.093 0.000 0.993 239 S CB -0.706 62.520 63.200 0.044 0.000 0.859 239 S HN 0.398 nan 8.310 nan 0.000 0.453 240 V N 1.910 121.897 119.914 0.121 0.000 2.407 240 V HA -0.094 4.073 4.120 0.079 0.000 0.248 240 V C 2.178 178.382 176.094 0.183 0.000 1.055 240 V CA 1.820 64.183 62.300 0.105 0.000 1.049 240 V CB -0.929 30.918 31.823 0.041 0.000 0.662 240 V HN 0.564 nan 8.190 nan 0.000 0.455 241 F N 1.150 121.118 119.950 0.030 0.000 2.126 241 F HA -0.205 4.368 4.527 0.077 0.000 0.299 241 F C 2.458 178.283 175.800 0.041 0.000 1.096 241 F CA 2.202 60.216 58.000 0.022 0.000 1.255 241 F CB -1.001 38.017 39.000 0.029 0.000 0.997 241 F HN 0.388 nan 8.300 nan 0.000 0.479 242 H N -0.208 118.921 119.070 0.098 0.000 2.326 242 H HA -0.105 4.499 4.556 0.080 0.000 0.301 242 H C 2.032 177.369 175.328 0.015 0.000 1.081 242 H CA 2.327 58.361 56.048 -0.023 0.000 1.334 242 H CB -0.175 29.572 29.762 -0.024 0.000 1.385 242 H HN 0.361 nan 8.280 nan 0.000 0.504 243 E N -0.234 120.055 120.200 0.149 0.000 2.268 243 E HA -0.030 4.367 4.350 0.079 0.000 0.195 243 E C 0.054 176.671 176.600 0.028 0.000 0.995 243 E CA 0.946 57.396 56.400 0.084 0.000 0.836 243 E CB 0.238 30.003 29.700 0.108 0.000 0.763 243 E HN 0.308 nan 8.360 nan 0.000 0.491 244 T N 2.156 116.744 114.554 0.056 0.000 2.767 244 T HA 0.113 4.510 4.350 0.079 0.000 0.288 244 T C -0.144 174.608 174.700 0.086 0.000 0.963 244 T CA -0.491 61.655 62.100 0.076 0.000 1.019 244 T CB 1.094 70.007 68.868 0.074 0.000 0.923 244 T HN -0.067 nan 8.240 nan 0.000 0.468 245 E N 3.795 124.047 120.200 0.088 0.000 1.795 245 E HA 0.063 4.460 4.350 0.079 0.000 0.261 245 E C 0.794 177.496 176.600 0.170 0.000 1.238 245 E CA -0.140 56.315 56.400 0.091 0.000 1.001 245 E CB -0.262 29.474 29.700 0.061 0.000 1.065 245 E HN 0.744 nan 8.360 nan 0.000 0.418 246 T N -0.584 114.088 114.554 0.197 0.000 2.940 246 T HA 0.159 4.556 4.350 0.079 0.000 0.309 246 T C 1.195 176.031 174.700 0.226 0.000 1.056 246 T CA -0.320 61.950 62.100 0.283 0.000 1.137 246 T CB 0.712 69.723 68.868 0.239 0.000 0.976 246 T HN 0.373 nan 8.240 nan 0.000 0.547 247 L N 1.732 123.107 121.223 0.253 0.000 2.638 247 L HA 0.293 4.680 4.340 0.079 0.000 0.232 247 L C 0.948 177.930 176.870 0.186 0.000 1.099 247 L CA -0.167 54.700 54.840 0.045 0.000 0.883 247 L CB -0.111 41.751 42.059 -0.329 0.000 1.136 247 L HN 1.059 nan 8.230 nan 0.000 0.492 248 S N -2.535 113.290 115.700 0.207 0.000 2.701 248 S HA 0.244 4.761 4.470 0.079 0.000 0.267 248 S C 0.283 174.884 174.600 0.003 0.000 1.034 248 S CA -0.825 57.454 58.200 0.131 0.000 0.867 248 S CB 0.345 63.653 63.200 0.180 0.000 1.123 248 S HN -0.032 nan 8.310 nan 0.000 0.470 249 I N 1.270 121.760 120.570 -0.135 0.000 2.252 249 I HA -0.185 4.033 4.170 0.079 0.000 0.245 249 I C 2.709 178.713 176.117 -0.190 0.000 1.102 249 I CA 1.411 62.598 61.300 -0.188 0.000 1.385 249 I CB -0.620 37.247 38.000 -0.221 0.000 1.064 249 I HN 0.664 nan 8.210 nan 0.000 0.414 250 Q N 0.005 119.704 119.800 -0.168 0.000 2.096 250 Q HA -0.298 4.090 4.340 0.079 0.000 0.208 250 Q C 2.191 178.081 176.000 -0.184 0.000 0.993 250 Q CA 2.056 57.731 55.803 -0.214 0.000 0.862 250 Q CB -0.602 28.020 28.738 -0.194 0.000 0.915 250 Q HN 0.574 nan 8.270 nan 0.000 0.416 251 H N -0.296 118.672 119.070 -0.171 0.000 2.321 251 H HA -0.136 4.468 4.556 0.080 0.000 0.300 251 H C 2.015 177.291 175.328 -0.086 0.000 1.087 251 H CA 1.448 57.430 56.048 -0.111 0.000 1.319 251 H CB -0.012 29.719 29.762 -0.052 0.000 1.379 251 H HN 0.286 nan 8.280 nan 0.000 0.501 252 L N 2.155 123.229 121.223 -0.248 0.000 2.012 252 L HA -0.177 4.210 4.340 0.079 0.000 0.210 252 L C 2.649 179.290 176.870 -0.382 0.000 1.073 252 L CA 1.894 56.531 54.840 -0.339 0.000 0.748 252 L CB -0.862 40.998 42.059 -0.332 0.000 0.891 252 L HN 0.539 nan 8.230 nan 0.000 0.431 253 I N -3.641 116.662 120.570 -0.446 0.000 2.439 253 I HA -0.219 3.998 4.170 0.079 0.000 0.251 253 I C 2.525 178.234 176.117 -0.679 0.000 1.139 253 I CA 1.380 62.205 61.300 -0.792 0.000 1.438 253 I CB -1.013 36.428 38.000 -0.931 0.000 1.085 253 I HN 0.288 nan 8.210 nan 0.000 0.427 254 Y N 2.334 122.375 120.300 -0.431 0.000 2.128 254 Y HA -0.181 4.418 4.550 0.082 0.000 0.284 254 Y C 2.276 178.094 175.900 -0.137 0.000 1.154 254 Y CA 1.873 59.868 58.100 -0.175 0.000 1.149 254 Y CB -0.315 38.039 38.460 -0.176 0.000 0.976 254 Y HN 0.098 nan 8.280 nan 0.000 0.505 255 L N -0.566 120.535 121.223 -0.203 0.000 2.093 255 L HA -0.218 4.169 4.340 0.079 0.000 0.208 255 L C 2.388 179.147 176.870 -0.186 0.000 1.085 255 L CA 1.183 55.889 54.840 -0.224 0.000 0.755 255 L CB -0.479 41.452 42.059 -0.213 0.000 0.904 255 L HN 0.285 nan 8.230 nan 0.000 0.435 256 I N -0.313 120.149 120.570 -0.180 0.000 2.202 256 I HA -0.190 4.027 4.170 0.079 0.000 0.242 256 I C 2.662 178.829 176.117 0.084 0.000 1.091 256 I CA 1.414 62.690 61.300 -0.040 0.000 1.368 256 I CB -0.918 37.083 38.000 0.001 0.000 1.058 256 I HN 0.265 nan 8.210 nan 0.000 0.410 257 G N 0.652 109.519 108.800 0.113 0.000 2.440 257 G HA2 -0.253 3.754 3.960 0.079 0.000 0.218 257 G HA3 -0.253 3.754 3.960 0.079 0.000 0.218 257 G C 1.848 176.754 174.900 0.010 0.000 1.154 257 G CA 0.568 45.831 45.100 0.273 0.000 0.767 257 G HN 0.281 nan 8.290 nan 0.000 0.552 258 R N -0.395 119.994 120.500 -0.186 0.000 2.075 258 R HA -0.008 4.379 4.340 0.079 0.000 0.232 258 R C 2.687 178.923 176.300 -0.107 0.000 1.126 258 R CA 1.246 57.221 56.100 -0.207 0.000 0.963 258 R CB -0.200 29.896 30.300 -0.340 0.000 0.858 258 R HN 0.232 nan 8.270 nan 0.000 0.435 259 R N 1.185 121.632 120.500 -0.088 0.000 2.081 259 R HA -0.070 4.317 4.340 0.079 0.000 0.235 259 R C 1.938 178.200 176.300 -0.063 0.000 1.131 259 R CA 1.421 57.480 56.100 -0.068 0.000 0.960 259 R CB -0.510 29.760 30.300 -0.051 0.000 0.856 259 R HN 0.193 nan 8.270 nan 0.000 0.436 260 I N 0.060 120.621 120.570 -0.014 0.000 2.163 260 I HA -0.301 3.916 4.170 0.079 0.000 0.243 260 I C 2.011 178.150 176.117 0.037 0.000 1.085 260 I CA 1.308 62.627 61.300 0.032 0.000 1.347 260 I CB -0.239 37.773 38.000 0.020 0.000 1.044 260 I HN 0.189 nan 8.210 nan 0.000 0.408 261 L N 0.060 121.283 121.223 -0.001 0.000 2.141 261 L HA -0.191 4.196 4.340 0.079 0.000 0.209 261 L C 2.385 179.237 176.870 -0.031 0.000 1.094 261 L CA 1.330 56.167 54.840 -0.004 0.000 0.763 261 L CB -0.520 41.532 42.059 -0.011 0.000 0.908 261 L HN 0.292 nan 8.230 nan 0.000 0.437 262 E N -0.484 119.677 120.200 -0.066 0.000 2.072 262 E HA -0.143 4.254 4.350 0.079 0.000 0.190 262 E C 2.279 178.787 176.600 -0.153 0.000 0.982 262 E CA 0.598 56.946 56.400 -0.087 0.000 0.803 262 E CB 0.155 29.804 29.700 -0.086 0.000 0.755 262 E HN 0.224 nan 8.360 nan 0.000 0.453 263 R N -0.190 120.154 120.500 -0.261 0.000 2.153 263 R HA 0.026 4.413 4.340 0.079 0.000 0.218 263 R C 0.100 175.961 176.300 -0.732 0.000 1.072 263 R CA 0.643 56.416 56.100 -0.546 0.000 0.990 263 R CB 0.018 29.843 30.300 -0.791 0.000 0.889 263 R HN 0.096 nan 8.270 nan 0.000 0.452 264 F N 1.199 121.084 119.950 -0.107 0.000 2.449 264 F HA 0.341 4.898 4.527 0.051 0.000 0.344 264 F C -1.514 174.233 175.800 -0.087 0.000 1.180 264 F CA -2.751 55.179 58.000 -0.117 0.000 1.209 264 F CB 1.582 40.452 39.000 -0.215 0.000 1.440 264 F HN -0.140 nan 8.300 nan 0.000 0.526 265 P HA -0.211 nan 4.420 nan 0.000 0.222 265 P C 1.387 178.725 177.300 0.063 0.000 1.147 265 P CA 1.160 64.286 63.100 0.045 0.000 0.790 265 P CB 0.182 31.897 31.700 0.025 0.000 0.780 266 Q N -0.284 119.573 119.800 0.096 0.000 2.488 266 Q HA -0.030 4.357 4.340 0.079 0.000 0.211 266 Q C 0.523 176.565 176.000 0.069 0.000 0.967 266 Q CA 0.567 56.435 55.803 0.108 0.000 0.926 266 Q CB -0.722 28.117 28.738 0.168 0.000 0.992 266 Q HN 0.314 nan 8.270 nan 0.000 0.506 267 L N 1.600 122.823 121.223 0.001 0.000 2.334 267 L HA 0.184 4.571 4.340 0.079 0.000 0.277 267 L C 1.550 178.414 176.870 -0.010 0.000 1.075 267 L CA -0.239 54.555 54.840 -0.076 0.000 0.804 267 L CB 1.346 43.318 42.059 -0.145 0.000 1.174 267 L HN 0.134 nan 8.230 nan 0.000 0.438 268 Q N 2.176 121.975 119.800 -0.000 0.000 2.200 268 Q HA 0.024 4.411 4.340 0.079 0.000 0.197 268 Q C -0.309 175.697 176.000 0.010 0.000 0.953 268 Q CA 0.682 56.494 55.803 0.015 0.000 0.851 268 Q CB 0.669 29.423 28.738 0.027 0.000 0.938 268 Q HN 0.802 nan 8.270 nan 0.000 0.488 269 E N -1.177 119.028 120.200 0.008 0.000 2.413 269 E HA 0.568 4.965 4.350 0.079 0.000 0.277 269 E C -1.425 175.195 176.600 0.035 0.000 0.958 269 E CA -0.985 55.424 56.400 0.016 0.000 0.779 269 E CB 2.110 31.814 29.700 0.007 0.000 1.278 269 E HN -0.050 nan 8.360 nan 0.000 0.456 270 V N 1.395 121.337 119.914 0.046 0.000 2.735 270 V HA 0.462 4.629 4.120 0.079 0.000 0.310 270 V C -1.430 174.704 176.094 0.067 0.000 1.061 270 V CA -0.893 61.428 62.300 0.034 0.000 0.913 270 V CB 1.402 33.222 31.823 -0.004 0.000 1.005 270 V HN 0.746 nan 8.190 nan 0.000 0.428 271 Y N 4.134 124.328 120.300 -0.178 0.000 2.409 271 Y HA 0.786 5.383 4.550 0.077 0.000 0.343 271 Y C -1.523 174.222 175.900 -0.258 0.000 0.973 271 Y CA -1.592 56.441 58.100 -0.112 0.000 1.064 271 Y CB 1.773 40.177 38.460 -0.094 0.000 1.207 271 Y HN 0.507 nan 8.280 nan 0.000 0.452 272 F N 3.613 123.221 119.950 -0.571 0.000 2.495 272 F HA 0.497 5.071 4.527 0.079 0.000 0.327 272 F C -0.348 175.040 175.800 -0.687 0.000 1.103 272 F CA -0.786 56.937 58.000 -0.461 0.000 0.949 272 F CB 2.003 40.919 39.000 -0.140 0.000 1.142 272 F HN 0.414 nan 8.300 nan 0.000 0.457 273 E N 1.904 121.957 120.200 -0.245 0.000 2.331 273 E HA 0.304 4.701 4.350 0.079 0.000 0.243 273 E C -1.113 175.501 176.600 0.023 0.000 0.925 273 E CA -0.520 55.812 56.400 -0.115 0.000 0.760 273 E CB 1.585 31.223 29.700 -0.104 0.000 1.254 273 E HN 0.602 nan 8.360 nan 0.000 0.419 274 S N 2.653 118.395 115.700 0.070 0.000 2.638 274 S HA 0.536 5.053 4.470 0.079 0.000 0.298 274 S C -0.140 174.505 174.600 0.075 0.000 1.111 274 S CA -0.831 57.408 58.200 0.064 0.000 1.027 274 S CB 2.020 65.225 63.200 0.008 0.000 1.064 274 S HN 0.377 nan 8.310 nan 0.000 0.525 275 Q N 0.765 120.575 119.800 0.017 0.000 2.397 275 Q HA 0.461 4.848 4.340 0.079 0.000 0.275 275 Q C -1.430 174.404 176.000 -0.275 0.000 1.090 275 Q CA -0.891 54.847 55.803 -0.108 0.000 0.809 275 Q CB 1.821 30.402 28.738 -0.262 0.000 1.362 275 Q HN 0.705 nan 8.270 nan 0.000 0.431 276 N N 1.076 119.544 118.700 -0.387 0.000 2.437 276 N HA 0.181 4.968 4.740 0.079 0.000 0.259 276 N C -0.907 174.220 175.510 -0.638 0.000 0.983 276 N CA -0.021 52.798 53.050 -0.386 0.000 0.937 276 N CB 0.570 38.881 38.487 -0.293 0.000 1.122 276 N HN 0.603 nan 8.380 nan 0.000 0.499 277 H N 1.723 120.579 119.070 -0.357 0.000 2.575 277 H HA 0.162 4.765 4.556 0.078 0.000 0.256 277 H C -0.136 175.088 175.328 -0.174 0.000 1.162 277 H CA -0.266 55.554 56.048 -0.381 0.000 0.969 277 H CB 0.335 29.605 29.762 -0.821 0.000 1.796 277 H HN 0.400 nan 8.280 nan 0.000 0.607 278 T N 2.094 116.618 114.554 -0.050 0.000 2.923 278 T HA -0.128 4.269 4.350 0.079 0.000 0.304 278 T C 0.467 175.231 174.700 0.107 0.000 1.044 278 T CA 0.348 62.419 62.100 -0.050 0.000 1.141 278 T CB 0.582 69.418 68.868 -0.052 0.000 1.023 278 T HN 0.217 nan 8.240 nan 0.000 0.533 279 W N 2.036 123.409 121.300 0.122 0.000 2.184 279 W HA 0.260 4.968 4.660 0.079 0.000 0.338 279 W C 0.409 177.022 176.519 0.156 0.000 1.257 279 W CA -0.960 56.463 57.345 0.130 0.000 1.243 279 W CB -0.015 29.503 29.460 0.096 0.000 1.122 279 W HN 0.523 nan 8.180 nan 0.000 0.585 280 D N 1.240 121.891 120.400 0.418 0.000 2.255 280 D HA 0.097 4.785 4.640 0.079 0.000 0.249 280 D C -0.119 176.413 176.300 0.387 0.000 1.078 280 D CA -0.232 53.957 54.000 0.314 0.000 0.896 280 D CB 1.295 42.218 40.800 0.205 0.000 1.194 280 D HN 0.037 nan 8.370 nan 0.000 0.429 281 K N 2.156 122.757 120.400 0.334 0.000 2.276 281 K HA 0.146 4.513 4.320 0.079 0.000 0.283 281 K C 0.578 177.210 176.600 0.053 0.000 1.044 281 K CA -0.485 55.920 56.287 0.197 0.000 0.944 281 K CB 0.726 33.321 32.500 0.157 0.000 1.012 281 K HN 0.245 nan 8.250 nan 0.000 0.472 282 I N 3.361 123.904 120.570 -0.045 0.000 3.039 282 I HA 0.052 4.269 4.170 0.079 0.000 0.270 282 I C 0.175 176.251 176.117 -0.068 0.000 1.150 282 I CA 0.501 61.778 61.300 -0.039 0.000 1.448 282 I CB 0.580 38.556 38.000 -0.040 0.000 1.197 282 I HN 0.267 nan 8.210 nan 0.000 0.450 283 V N 2.375 122.209 119.914 -0.134 0.000 2.577 283 V HA 0.212 4.379 4.120 0.079 0.000 0.303 283 V C 0.936 176.941 176.094 -0.148 0.000 1.042 283 V CA -0.597 61.634 62.300 -0.114 0.000 0.872 283 V CB 2.011 33.773 31.823 -0.102 0.000 0.998 283 V HN 0.344 nan 8.190 nan 0.000 0.423 284 E N 2.981 123.131 120.200 -0.084 0.000 2.276 284 E HA 0.142 4.539 4.350 0.079 0.000 0.193 284 E C 0.435 177.008 176.600 -0.044 0.000 0.983 284 E CA 0.148 56.511 56.400 -0.061 0.000 0.861 284 E CB 1.153 30.842 29.700 -0.019 0.000 0.817 284 E HN 0.690 nan 8.360 nan 0.000 0.485 285 E N 0.927 121.103 120.200 -0.039 0.000 2.260 285 E HA 0.378 4.775 4.350 0.079 0.000 0.266 285 E C -1.482 175.102 176.600 -0.027 0.000 0.887 285 E CA -0.488 55.897 56.400 -0.024 0.000 0.777 285 E CB 1.592 31.284 29.700 -0.013 0.000 1.205 285 E HN 0.143 nan 8.360 nan 0.000 0.414 286 I N 5.723 126.279 120.570 -0.023 0.000 2.330 286 I HA 0.336 4.554 4.170 0.079 0.000 0.289 286 I C -2.156 173.955 176.117 -0.010 0.000 1.001 286 I CA -2.363 58.926 61.300 -0.019 0.000 1.193 286 I CB 1.366 39.354 38.000 -0.020 0.000 1.345 286 I HN 0.341 nan 8.210 nan 0.000 0.461 287 P HA 0.007 nan 4.420 nan 0.000 0.265 287 P C -0.358 176.940 177.300 -0.003 0.000 1.193 287 P CA 0.171 63.268 63.100 -0.005 0.000 0.765 287 P CB 0.278 31.975 31.700 -0.005 0.000 0.823 288 E N -0.410 119.790 120.200 -0.001 0.000 2.320 288 E HA -0.144 4.253 4.350 0.079 0.000 0.234 288 E C -0.439 176.162 176.600 0.002 0.000 1.183 288 E CA 0.696 57.097 56.400 0.001 0.000 0.713 288 E CB -1.403 28.298 29.700 0.000 0.000 1.226 288 E HN 0.422 nan 8.360 nan 0.000 0.382 289 S N -1.286 114.415 115.700 0.003 0.000 2.606 289 S HA 0.158 4.675 4.470 0.079 0.000 0.290 289 S C -0.177 174.428 174.600 0.008 0.000 1.103 289 S CA -0.640 57.564 58.200 0.006 0.000 0.870 289 S CB 1.433 64.635 63.200 0.003 0.000 1.077 289 S HN 0.230 nan 8.310 nan 0.000 0.448 290 E N 1.764 121.972 120.200 0.015 0.000 2.489 290 E HA 0.184 4.581 4.350 0.079 0.000 0.193 290 E C 1.115 177.732 176.600 0.029 0.000 1.057 290 E CA 0.142 56.555 56.400 0.021 0.000 0.866 290 E CB 0.221 29.936 29.700 0.025 0.000 0.916 290 E HN 0.634 nan 8.360 nan 0.000 0.500 291 G N 1.190 110.004 108.800 0.023 0.000 2.606 291 G HA2 0.254 4.261 3.960 0.079 0.000 0.252 291 G HA3 0.254 4.261 3.960 0.079 0.000 0.252 291 G C -0.261 174.638 174.900 -0.003 0.000 1.206 291 G CA -0.286 44.832 45.100 0.029 0.000 0.861 291 G HN -0.047 nan 8.290 nan 0.000 0.561 292 K N -0.947 119.441 120.400 -0.020 0.000 2.509 292 K HA 0.551 4.918 4.320 0.079 0.000 0.266 292 K C -1.443 175.004 176.600 -0.254 0.000 0.987 292 K CA -0.831 55.351 56.287 -0.176 0.000 0.868 292 K CB 2.808 35.138 32.500 -0.284 0.000 1.421 292 K HN 0.261 nan 8.250 nan 0.000 0.444 293 V N 2.132 121.826 119.914 -0.367 0.000 2.513 293 V HA 0.470 4.637 4.120 0.079 0.000 0.299 293 V C -1.265 174.563 176.094 -0.444 0.000 1.035 293 V CA -0.639 61.493 62.300 -0.280 0.000 0.889 293 V CB 0.788 32.527 31.823 -0.139 0.000 0.988 293 V HN 0.595 nan 8.190 nan 0.000 0.440 294 Y N 1.575 121.867 120.300 -0.014 0.000 2.633 294 Y HA 0.800 5.397 4.550 0.079 0.000 0.339 294 Y C 0.436 176.257 175.900 -0.132 0.000 1.045 294 Y CA -0.724 57.380 58.100 0.008 0.000 1.098 294 Y CB 2.396 40.956 38.460 0.167 0.000 1.296 294 Y HN 0.561 nan 8.280 nan 0.000 0.494 295 T N -0.405 114.208 114.554 0.098 0.000 2.787 295 T HA 0.271 4.669 4.350 0.079 0.000 0.297 295 T C -1.490 173.223 174.700 0.022 0.000 1.221 295 T CA -0.842 61.230 62.100 -0.047 0.000 1.006 295 T CB 1.178 70.048 68.868 0.003 0.000 1.328 295 T HN 0.487 nan 8.240 nan 0.000 0.509 296 E N 2.834 123.038 120.200 0.007 0.000 2.392 296 E HA 0.279 4.677 4.350 0.079 0.000 0.264 296 E C -1.865 174.845 176.600 0.184 0.000 1.024 296 E CA -1.250 55.239 56.400 0.147 0.000 0.903 296 E CB 0.845 30.612 29.700 0.112 0.000 0.963 296 E HN 0.412 nan 8.360 nan 0.000 0.432 297 P HA 0.219 nan 4.420 nan 0.000 0.282 297 P C -0.123 177.258 177.300 0.134 0.000 1.287 297 P CA -0.515 62.691 63.100 0.177 0.000 0.792 297 P CB 0.996 32.805 31.700 0.182 0.000 1.163 298 R N -0.114 120.447 120.500 0.101 0.000 2.707 298 R HA 0.127 4.514 4.340 0.079 0.000 0.270 298 R C -1.283 175.074 176.300 0.095 0.000 1.083 298 R CA -1.015 55.134 56.100 0.082 0.000 1.182 298 R CB -0.746 29.589 30.300 0.058 0.000 1.084 298 R HN 0.376 nan 8.270 nan 0.000 0.528 299 P HA -0.028 nan 4.420 nan 0.000 0.218 299 P C -1.914 175.467 177.300 0.135 0.000 1.149 299 P CA 0.778 63.954 63.100 0.127 0.000 0.817 299 P CB -0.711 31.052 31.700 0.104 0.000 0.785 300 P HA -0.052 nan 4.420 nan 0.000 0.260 300 P C -0.807 176.460 177.300 -0.056 0.000 1.185 300 P CA 0.544 63.608 63.100 -0.060 0.000 0.763 300 P CB -0.491 31.163 31.700 -0.076 0.000 0.776 301 Y N 0.529 120.760 120.300 -0.115 0.000 2.446 301 Y HA 0.736 5.333 4.550 0.079 0.000 0.345 301 Y C 0.487 176.266 175.900 -0.202 0.000 0.984 301 Y CA -1.763 56.173 58.100 -0.273 0.000 1.058 301 Y CB 0.816 38.970 38.460 -0.510 0.000 1.220 301 Y HN 0.423 nan 8.280 nan 0.000 0.455 302 G N 2.628 111.327 108.800 -0.168 0.000 2.483 302 G HA2 0.426 4.434 3.960 0.079 0.000 0.248 302 G HA3 0.426 4.434 3.960 0.079 0.000 0.248 302 G C -1.273 173.613 174.900 -0.023 0.000 1.248 302 G CA -0.458 44.507 45.100 -0.224 0.000 0.838 302 G HN 0.825 nan 8.290 nan 0.000 0.566 303 F N -0.969 118.924 119.950 -0.095 0.000 2.643 303 F HA 0.839 5.413 4.527 0.078 0.000 0.314 303 F C -0.873 174.891 175.800 -0.059 0.000 1.096 303 F CA -1.605 56.373 58.000 -0.036 0.000 0.953 303 F CB 1.939 40.982 39.000 0.071 0.000 1.345 303 F HN 0.374 nan 8.300 nan 0.000 0.468 304 Q N 1.256 121.179 119.800 0.205 0.000 2.284 304 Q HA 0.608 4.996 4.340 0.079 0.000 0.269 304 Q C -1.758 174.352 176.000 0.184 0.000 1.026 304 Q CA -0.305 55.555 55.803 0.096 0.000 0.831 304 Q CB 2.330 31.043 28.738 -0.042 0.000 1.322 304 Q HN 0.931 nan 8.270 nan 0.000 0.419 305 C N 2.197 121.629 119.300 0.220 0.000 2.408 305 C HA 0.863 5.371 4.460 0.079 0.000 0.321 305 C C -1.068 174.128 174.990 0.342 0.000 1.245 305 C CA -0.791 58.353 59.018 0.209 0.000 1.523 305 C CB -0.073 27.840 27.740 0.288 0.000 2.178 305 C HN 0.815 nan 8.230 nan 0.000 0.488 306 F N 1.238 121.240 119.950 0.086 0.000 2.635 306 F HA 0.502 5.076 4.527 0.078 0.000 0.314 306 F C -0.453 175.529 175.800 0.303 0.000 1.119 306 F CA -0.032 58.074 58.000 0.177 0.000 1.000 306 F CB 1.660 40.723 39.000 0.105 0.000 1.278 306 F HN 0.506 nan 8.300 nan 0.000 0.446 307 T N 5.395 119.691 114.554 -0.430 0.000 2.788 307 T HA 0.525 4.923 4.350 0.079 0.000 0.296 307 T C -0.882 173.532 174.700 -0.476 0.000 1.009 307 T CA -0.467 61.509 62.100 -0.206 0.000 0.949 307 T CB 1.062 69.900 68.868 -0.051 0.000 0.946 307 T HN 0.338 nan 8.240 nan 0.000 0.453 308 V N 5.096 124.933 119.914 -0.128 0.000 2.432 308 V HA 0.511 4.678 4.120 0.079 0.000 0.275 308 V C 0.943 177.039 176.094 0.002 0.000 1.043 308 V CA -0.635 61.655 62.300 -0.017 0.000 0.925 308 V CB 0.974 32.873 31.823 0.127 0.000 0.985 308 V HN 1.054 nan 8.190 nan 0.000 0.466 309 T N 1.635 116.190 114.554 0.002 0.000 2.938 309 T HA 0.322 4.719 4.350 0.079 0.000 0.285 309 T C 0.581 175.294 174.700 0.023 0.000 1.028 309 T CA -0.740 61.365 62.100 0.009 0.000 1.005 309 T CB 1.679 70.548 68.868 0.001 0.000 1.157 309 T HN 0.369 nan 8.240 nan 0.000 0.550 310 Q N 0.025 119.837 119.800 0.019 0.000 2.437 310 Q HA -0.026 4.362 4.340 0.079 0.000 0.210 310 Q C 1.270 177.288 176.000 0.030 0.000 0.972 310 Q CA 0.694 56.510 55.803 0.021 0.000 0.903 310 Q CB -0.131 28.618 28.738 0.019 0.000 0.967 310 Q HN 0.647 nan 8.270 nan 0.000 0.486 311 E N 1.137 121.358 120.200 0.035 0.000 2.520 311 E HA -0.036 4.361 4.350 0.079 0.000 0.201 311 E C -0.112 176.529 176.600 0.068 0.000 1.122 311 E CA 0.443 56.870 56.400 0.045 0.000 0.896 311 E CB -0.029 29.696 29.700 0.043 0.000 0.891 311 E HN 0.369 nan 8.360 nan 0.000 0.533 312 D N 0.000 120.443 120.400 0.071 0.000 6.856 312 D HA 0.000 4.687 4.640 0.079 0.000 0.175 312 D CA 0.000 54.059 54.000 0.098 0.000 0.868 312 D CB 0.000 40.883 40.800 0.138 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683