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_C 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 0.000 176.249 176.300 -0.085 0.000 0.893 7 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 7 R CB 0.000 30.243 30.300 -0.095 0.000 0.687 8 V N 4.211 124.088 119.914 -0.061 0.000 2.488 8 V HA 0.425 4.542 4.120 -0.004 0.000 0.277 8 V C 0.181 176.185 176.094 -0.150 0.000 1.046 8 V CA -0.039 62.250 62.300 -0.018 0.000 0.986 8 V CB 1.035 32.903 31.823 0.076 0.000 0.989 8 V HN 0.841 nan 8.190 nan 0.000 0.475 9 M N 7.000 126.417 119.600 -0.305 0.000 2.213 9 M HA 0.514 4.991 4.480 -0.004 0.000 0.243 9 M C -2.281 173.716 176.300 -0.503 0.000 0.979 9 M CA -0.190 54.864 55.300 -0.409 0.000 1.037 9 M CB 1.199 33.527 32.600 -0.453 0.000 2.200 9 M HN 0.645 nan 8.290 nan 0.000 0.465 10 Y N 3.039 123.378 120.300 0.064 0.000 2.597 10 Y HA 0.729 5.277 4.550 -0.004 0.000 0.340 10 Y C -1.025 175.074 175.900 0.332 0.000 1.097 10 Y CA -0.807 57.391 58.100 0.164 0.000 1.037 10 Y CB 1.943 40.438 38.460 0.059 0.000 1.305 10 Y HN 0.583 nan 8.280 nan 0.000 0.463 11 Y N -0.842 119.604 120.300 0.244 0.000 2.638 11 Y HA 0.980 5.527 4.550 -0.004 0.000 0.335 11 Y C -0.519 175.415 175.900 0.056 0.000 1.155 11 Y CA -1.224 56.965 58.100 0.148 0.000 1.046 11 Y CB 1.645 40.185 38.460 0.133 0.000 1.303 11 Y HN 0.842 nan 8.280 nan 0.000 0.460 12 G N 1.442 110.141 108.800 -0.168 0.000 2.364 12 G HA2 0.464 4.421 3.960 -0.004 0.000 0.286 12 G HA3 0.464 4.421 3.960 -0.004 0.000 0.286 12 G C -2.201 172.611 174.900 -0.147 0.000 1.241 12 G CA -1.136 43.780 45.100 -0.307 0.000 0.887 12 G HN 0.661 nan 8.290 nan 0.000 0.484 13 K N -0.714 119.592 120.400 -0.158 0.000 2.468 13 K HA 0.683 5.000 4.320 -0.004 0.000 0.252 13 K C -0.010 176.528 176.600 -0.104 0.000 0.932 13 K CA 0.124 56.354 56.287 -0.096 0.000 0.794 13 K CB 1.892 34.342 32.500 -0.083 0.000 1.241 13 K HN 1.016 nan 8.250 nan 0.000 0.428 14 G N 0.951 109.705 108.800 -0.077 0.000 2.685 14 G HA2 0.407 4.365 3.960 -0.004 0.000 0.298 14 G HA3 0.407 4.365 3.960 -0.004 0.000 0.298 14 G C -1.005 173.831 174.900 -0.108 0.000 1.277 14 G CA -0.552 44.487 45.100 -0.102 0.000 0.986 14 G HN 0.705 nan 8.290 nan 0.000 0.487 15 D N -1.336 118.943 120.400 -0.202 0.000 2.772 15 D HA -0.164 4.474 4.640 -0.004 0.000 0.233 15 D C 0.577 176.700 176.300 -0.294 0.000 1.143 15 D CA 0.665 54.469 54.000 -0.326 0.000 0.700 15 D CB -1.188 39.607 40.800 -0.007 0.000 1.076 15 D HN 0.243 nan 8.370 nan 0.000 0.430 16 V N 1.566 121.314 119.914 -0.278 0.000 2.326 16 V HA 0.133 4.250 4.120 -0.004 0.000 0.249 16 V C 0.835 176.794 176.094 -0.225 0.000 1.114 16 V CA -0.191 62.028 62.300 -0.135 0.000 1.028 16 V CB -0.574 31.207 31.823 -0.070 0.000 1.170 16 V HN 0.018 nan 8.190 nan 0.000 0.494 17 F N 3.142 123.046 119.950 -0.077 0.000 2.443 17 F HA 0.597 5.121 4.527 -0.004 0.000 0.353 17 F C 0.661 176.327 175.800 -0.224 0.000 1.101 17 F CA 0.074 57.960 58.000 -0.190 0.000 1.226 17 F CB 1.070 39.992 39.000 -0.129 0.000 1.140 17 F HN 0.487 nan 8.300 nan 0.000 0.557 18 A N 3.702 126.377 122.820 -0.242 0.000 2.437 18 A HA 0.706 5.023 4.320 -0.004 0.000 0.293 18 A C -2.061 175.296 177.584 -0.380 0.000 1.038 18 A CA -0.582 51.341 52.037 -0.190 0.000 0.708 18 A CB 0.550 19.530 19.000 -0.033 0.000 1.251 18 A HN 0.601 nan 8.150 nan 0.000 0.409 19 Y N 0.961 121.314 120.300 0.089 0.000 2.328 19 Y HA 0.674 5.222 4.550 -0.004 0.000 0.336 19 Y C 0.355 176.269 175.900 0.024 0.000 0.960 19 Y CA -0.475 57.655 58.100 0.051 0.000 1.134 19 Y CB 1.890 40.363 38.460 0.022 0.000 1.166 19 Y HN 0.809 nan 8.280 nan 0.000 0.464 20 R N 1.597 122.198 120.500 0.167 0.000 2.445 20 R HA 0.644 4.981 4.340 -0.004 0.000 0.308 20 R C -0.742 175.560 176.300 0.003 0.000 0.961 20 R CA -0.435 55.709 56.100 0.073 0.000 0.862 20 R CB 1.011 31.325 30.300 0.023 0.000 1.144 20 R HN 0.710 nan 8.270 nan 0.000 0.447 21 T N 1.141 115.665 114.554 -0.049 0.000 2.907 21 T HA 0.295 4.642 4.350 -0.004 0.000 0.284 21 T C -0.414 174.230 174.700 -0.094 0.000 1.004 21 T CA -0.408 61.574 62.100 -0.197 0.000 1.063 21 T CB 0.399 69.140 68.868 -0.212 0.000 0.992 21 T HN 0.635 nan 8.240 nan 0.000 0.483 22 Y N -1.231 119.054 120.300 -0.025 0.000 3.125 22 Y HA -0.131 4.416 4.550 -0.004 0.000 0.200 22 Y C 0.337 176.194 175.900 -0.072 0.000 1.373 22 Y CA -0.589 57.496 58.100 -0.026 0.000 1.180 22 Y CB -2.410 36.037 38.460 -0.022 0.000 1.381 22 Y HN 0.734 nan 8.280 nan 0.000 0.501 23 L N 1.108 122.299 121.223 -0.052 0.000 2.461 23 L HA 0.178 4.516 4.340 -0.004 0.000 0.272 23 L C 0.930 177.772 176.870 -0.048 0.000 1.197 23 L CA -0.285 54.439 54.840 -0.193 0.000 0.836 23 L CB 0.496 42.208 42.059 -0.578 0.000 1.105 23 L HN 0.266 nan 8.230 nan 0.000 0.477 24 K N 5.099 125.437 120.400 -0.104 0.000 2.466 24 K HA 0.035 4.353 4.320 -0.004 0.000 0.278 24 K C -2.252 174.408 176.600 0.100 0.000 1.048 24 K CA -1.014 55.248 56.287 -0.041 0.000 1.088 24 K CB 0.258 32.678 32.500 -0.133 0.000 0.884 24 K HN 0.383 nan 8.250 nan 0.000 0.478 25 P HA -0.075 nan 4.420 nan 0.000 0.268 25 P C -0.950 176.333 177.300 -0.029 0.000 1.205 25 P CA -0.361 62.755 63.100 0.026 0.000 0.771 25 P CB 0.472 32.166 31.700 -0.010 0.000 0.858 26 L N 3.810 124.942 121.223 -0.152 0.000 2.278 26 L HA 0.514 4.852 4.340 -0.004 0.000 0.287 26 L C 0.075 176.891 176.870 -0.091 0.000 1.072 26 L CA 0.903 55.686 54.840 -0.094 0.000 0.819 26 L CB -0.062 41.949 42.059 -0.081 0.000 1.176 26 L HN 0.325 nan 8.230 nan 0.000 0.435 27 T N 2.533 117.057 114.554 -0.049 0.000 2.778 27 T HA 0.611 4.959 4.350 -0.004 0.000 0.293 27 T C 0.357 175.054 174.700 -0.005 0.000 1.144 27 T CA -0.069 62.002 62.100 -0.048 0.000 1.010 27 T CB 1.247 70.086 68.868 -0.048 0.000 1.325 27 T HN 1.251 nan 8.240 nan 0.000 0.515 28 G N 0.832 109.631 108.800 -0.002 0.000 2.176 28 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.252 28 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.252 28 G C 0.259 175.200 174.900 0.069 0.000 1.024 28 G CA 0.381 45.498 45.100 0.027 0.000 0.755 28 G HN 1.558 nan 8.290 nan 0.000 0.507 29 V N -2.399 117.565 119.914 0.082 0.000 2.953 29 V HA 0.790 4.908 4.120 -0.004 0.000 0.304 29 V C 0.756 176.940 176.094 0.150 0.000 1.073 29 V CA -0.531 61.871 62.300 0.170 0.000 1.064 29 V CB 1.492 33.479 31.823 0.274 0.000 1.047 29 V HN 0.645 nan 8.190 nan 0.000 0.478 30 R N 2.581 123.196 120.500 0.192 0.000 2.229 30 R HA 0.502 4.839 4.340 -0.004 0.000 0.328 30 R C 0.229 176.630 176.300 0.170 0.000 1.009 30 R CA 0.102 56.292 56.100 0.151 0.000 0.864 30 R CB 1.047 31.432 30.300 0.142 0.000 1.085 30 R HN 1.104 nan 8.270 nan 0.000 0.453 31 T N 2.481 117.102 114.554 0.113 0.000 2.849 31 T HA 0.483 4.831 4.350 -0.004 0.000 0.284 31 T C 0.607 175.331 174.700 0.039 0.000 1.004 31 T CA -0.766 61.397 62.100 0.106 0.000 1.021 31 T CB 0.742 69.654 68.868 0.074 0.000 1.013 31 T HN 0.624 nan 8.240 nan 0.000 0.527 32 I N -2.152 118.431 120.570 0.022 0.000 2.934 32 I HA 0.523 4.691 4.170 -0.004 0.000 0.306 32 I C -2.481 173.617 176.117 -0.032 0.000 1.110 32 I CA -3.271 57.989 61.300 -0.067 0.000 1.019 32 I CB 1.925 39.809 38.000 -0.194 0.000 1.227 32 I HN 0.276 nan 8.210 nan 0.000 0.434 33 P HA -0.116 nan 4.420 nan 0.000 0.217 33 P C 0.817 178.110 177.300 -0.012 0.000 1.148 33 P CA 1.382 64.465 63.100 -0.028 0.000 0.828 33 P CB 0.179 31.856 31.700 -0.039 0.000 0.783 34 E N -1.356 118.833 120.200 -0.018 0.000 2.435 34 E HA 0.073 4.421 4.350 -0.004 0.000 0.195 34 E C 0.431 177.047 176.600 0.027 0.000 1.029 34 E CA 0.329 56.729 56.400 0.000 0.000 0.865 34 E CB 0.022 29.718 29.700 -0.008 0.000 0.833 34 E HN 0.021 nan 8.360 nan 0.000 0.510 35 S N -0.290 115.438 115.700 0.046 0.000 2.575 35 S HA 0.315 4.783 4.470 -0.004 0.000 0.278 35 S C -2.414 172.255 174.600 0.116 0.000 1.139 35 S CA -1.444 56.811 58.200 0.092 0.000 0.954 35 S CB 1.196 64.468 63.200 0.120 0.000 1.054 35 S HN -0.150 nan 8.310 nan 0.000 0.483 36 P HA 0.139 nan 4.420 nan 0.000 0.249 36 P C 0.340 177.729 177.300 0.149 0.000 1.229 36 P CA -0.248 62.917 63.100 0.109 0.000 0.788 36 P CB -0.297 31.452 31.700 0.081 0.000 1.072 37 F N 3.061 123.047 119.950 0.059 0.000 2.580 37 F HA -0.039 4.485 4.527 -0.005 0.000 0.398 37 F C 1.244 177.089 175.800 0.074 0.000 1.023 37 F CA 0.757 58.800 58.000 0.073 0.000 1.188 37 F CB 0.485 39.537 39.000 0.087 0.000 1.005 37 F HN -0.036 nan 8.300 nan 0.000 0.546 38 S N 3.509 118.855 115.700 -0.590 0.000 2.666 38 S HA 0.658 5.125 4.470 -0.004 0.000 0.239 38 S C 0.482 174.701 174.600 -0.634 0.000 1.031 38 S CA 0.067 57.995 58.200 -0.453 0.000 1.015 38 S CB 0.033 63.111 63.200 -0.204 0.000 0.981 38 S HN 1.428 nan 8.310 nan 0.000 0.547 39 G N 0.803 108.864 108.800 -1.232 0.000 2.340 39 G HA2 0.338 4.295 3.960 -0.004 0.000 0.282 39 G HA3 0.338 4.295 3.960 -0.004 0.000 0.282 39 G C -1.995 172.646 174.900 -0.433 0.000 1.312 39 G CA -1.216 43.431 45.100 -0.755 0.000 0.942 39 G HN 0.349 nan 8.290 nan 0.000 0.495 40 R N -0.152 120.218 120.500 -0.216 0.000 2.575 40 R HA 0.460 4.798 4.340 -0.004 0.000 0.293 40 R C -0.190 175.952 176.300 -0.265 0.000 0.983 40 R CA -0.889 55.098 56.100 -0.188 0.000 0.887 40 R CB 2.102 32.246 30.300 -0.259 0.000 1.184 40 R HN 0.425 nan 8.270 nan 0.000 0.445 41 D N 1.192 121.536 120.400 -0.093 0.000 2.144 41 D HA -0.114 4.524 4.640 -0.004 0.000 0.200 41 D C -0.061 176.279 176.300 0.065 0.000 0.978 41 D CA 1.222 55.216 54.000 -0.009 0.000 0.833 41 D CB -0.024 40.814 40.800 0.063 0.000 0.961 41 D HN 0.723 nan 8.370 nan 0.000 0.470 42 H N -1.281 117.819 119.070 0.050 0.000 2.839 42 H HA -0.152 4.402 4.556 -0.004 0.000 0.298 42 H C 1.208 176.485 175.328 -0.086 0.000 1.224 42 H CA -0.250 55.817 56.048 0.031 0.000 1.144 42 H CB -1.496 28.283 29.762 0.028 0.000 1.372 42 H HN 0.211 nan 8.280 nan 0.000 0.408 43 I N -0.335 120.201 120.570 -0.058 0.000 2.315 43 I HA -0.139 4.029 4.170 -0.004 0.000 0.248 43 I C 0.809 176.599 176.117 -0.544 0.000 1.117 43 I CA 0.963 62.060 61.300 -0.338 0.000 1.404 43 I CB 0.169 38.102 38.000 -0.113 0.000 1.071 43 I HN 0.106 nan 8.210 nan 0.000 0.419 44 L N 0.041 120.950 121.223 -0.524 0.000 2.406 44 L HA 0.450 4.787 4.340 -0.004 0.000 0.272 44 L C -1.397 175.371 176.870 -0.171 0.000 0.980 44 L CA -0.439 54.073 54.840 -0.546 0.000 0.831 44 L CB 1.478 42.864 42.059 -1.121 0.000 1.253 44 L HN -0.083 nan 8.230 nan 0.000 0.406 45 F N 4.400 124.234 119.950 -0.193 0.000 2.496 45 F HA 0.803 5.328 4.527 -0.004 0.000 0.341 45 F C 0.129 175.948 175.800 0.031 0.000 1.134 45 F CA -0.397 57.557 58.000 -0.076 0.000 0.968 45 F CB 1.552 40.412 39.000 -0.234 0.000 1.205 45 F HN 0.574 nan 8.300 nan 0.000 0.436 46 G N 4.787 113.453 108.800 -0.224 0.000 2.461 46 G HA2 0.608 4.565 3.960 -0.004 0.000 0.323 46 G HA3 0.608 4.565 3.960 -0.004 0.000 0.323 46 G C -2.114 172.539 174.900 -0.413 0.000 1.229 46 G CA -0.863 44.200 45.100 -0.062 0.000 0.941 46 G HN 0.713 nan 8.290 nan 0.000 0.477 47 V N 1.861 121.548 119.914 -0.378 0.000 2.888 47 V HA 0.622 4.739 4.120 -0.004 0.000 0.309 47 V C -1.066 174.864 176.094 -0.274 0.000 1.114 47 V CA -1.205 60.920 62.300 -0.290 0.000 0.940 47 V CB 2.184 33.903 31.823 -0.175 0.000 1.021 47 V HN 0.813 nan 8.190 nan 0.000 0.426 48 N N 4.656 123.187 118.700 -0.282 0.000 2.479 48 N HA 0.616 5.353 4.740 -0.004 0.000 0.261 48 N C -1.458 173.869 175.510 -0.306 0.000 0.979 48 N CA -0.386 52.379 53.050 -0.474 0.000 0.930 48 N CB 1.743 39.862 38.487 -0.613 0.000 1.172 48 N HN 0.478 nan 8.380 nan 0.000 0.499 49 V N 2.999 122.752 119.914 -0.267 0.000 2.547 49 V HA 0.432 4.549 4.120 -0.004 0.000 0.299 49 V C -0.060 175.925 176.094 -0.183 0.000 1.040 49 V CA -0.704 61.501 62.300 -0.158 0.000 0.913 49 V CB 1.709 33.495 31.823 -0.062 0.000 0.992 49 V HN 0.590 nan 8.190 nan 0.000 0.449 50 K N 4.326 124.634 120.400 -0.153 0.000 2.426 50 K HA 0.657 4.974 4.320 -0.004 0.000 0.254 50 K C -1.669 174.830 176.600 -0.168 0.000 0.936 50 K CA -0.570 55.627 56.287 -0.149 0.000 0.801 50 K CB 2.182 34.608 32.500 -0.122 0.000 1.139 50 K HN 0.742 nan 8.250 nan 0.000 0.424 51 I N 2.460 122.908 120.570 -0.203 0.000 2.465 51 I HA 0.366 4.534 4.170 -0.004 0.000 0.291 51 I C -1.363 174.589 176.117 -0.276 0.000 1.014 51 I CA -0.346 60.786 61.300 -0.280 0.000 1.093 51 I CB 1.995 39.765 38.000 -0.384 0.000 1.267 51 I HN 0.590 nan 8.210 nan 0.000 0.431 52 S N 6.723 122.266 115.700 -0.263 0.000 2.521 52 S HA 0.695 5.162 4.470 -0.004 0.000 0.295 52 S C -0.803 173.698 174.600 -0.164 0.000 1.098 52 S CA -0.675 57.410 58.200 -0.191 0.000 0.999 52 S CB 1.905 65.013 63.200 -0.152 0.000 1.034 52 S HN 0.569 nan 8.310 nan 0.000 0.483 53 V N -0.141 119.708 119.914 -0.109 0.000 2.876 53 V HA 1.085 5.203 4.120 -0.004 0.000 0.312 53 V C 0.066 176.256 176.094 0.161 0.000 1.085 53 V CA -0.475 61.802 62.300 -0.039 0.000 0.945 53 V CB 1.398 33.106 31.823 -0.193 0.000 1.017 53 V HN 0.981 nan 8.190 nan 0.000 0.428 54 G N 0.474 109.341 108.800 0.112 0.000 3.015 54 G HA2 0.981 4.939 3.960 -0.004 0.000 0.281 54 G HA3 0.981 4.939 3.960 -0.004 0.000 0.281 54 G C -0.214 174.673 174.900 -0.022 0.000 1.386 54 G CA -0.689 44.374 45.100 -0.062 0.000 0.959 54 G HN 2.086 nan 8.290 nan 0.000 0.522 55 G N -1.911 106.845 108.800 -0.073 0.000 2.277 55 G HA2 0.476 4.434 3.960 -0.004 0.000 0.272 55 G HA3 0.476 4.434 3.960 -0.004 0.000 0.272 55 G C 0.537 175.428 174.900 -0.016 0.000 1.692 55 G CA 0.826 45.915 45.100 -0.018 0.000 0.926 55 G HN 1.482 nan 8.290 nan 0.000 0.720 56 T N -0.872 113.669 114.554 -0.021 0.000 2.881 56 T HA -0.061 4.287 4.350 -0.004 0.000 0.270 56 T C 1.783 176.488 174.700 0.009 0.000 1.068 56 T CA 1.638 63.724 62.100 -0.023 0.000 1.131 56 T CB -0.116 68.738 68.868 -0.024 0.000 0.871 56 T HN 0.513 nan 8.240 nan 0.000 0.479 57 K N 0.720 121.144 120.400 0.039 0.000 2.504 57 K HA 0.203 4.520 4.320 -0.004 0.000 0.195 57 K C 1.618 178.257 176.600 0.065 0.000 1.036 57 K CA 0.397 56.715 56.287 0.052 0.000 0.984 57 K CB -0.257 32.291 32.500 0.081 0.000 0.788 57 K HN 0.441 nan 8.250 nan 0.000 0.488 58 L N 0.544 121.820 121.223 0.088 0.000 2.558 58 L HA -0.046 4.292 4.340 -0.004 0.000 0.225 58 L C 1.943 178.907 176.870 0.156 0.000 1.128 58 L CA -0.171 54.738 54.840 0.116 0.000 0.868 58 L CB -0.235 41.932 42.059 0.180 0.000 1.006 58 L HN 0.117 nan 8.230 nan 0.000 0.454 59 L N 0.728 122.009 121.223 0.097 0.000 1.971 59 L HA -0.260 4.077 4.340 -0.004 0.000 0.215 59 L C 2.683 179.633 176.870 0.134 0.000 1.072 59 L CA 2.762 57.661 54.840 0.098 0.000 0.758 59 L CB -0.923 41.147 42.059 0.018 0.000 0.889 59 L HN 0.440 nan 8.230 nan 0.000 0.433 60 T N -3.216 111.373 114.554 0.058 0.000 2.977 60 T HA -0.143 4.204 4.350 -0.004 0.000 0.271 60 T C 1.940 176.640 174.700 -0.001 0.000 1.105 60 T CA 1.137 63.253 62.100 0.026 0.000 1.116 60 T CB -1.016 67.848 68.868 -0.006 0.000 0.878 60 T HN 0.591 nan 8.240 nan 0.000 0.509 61 S N 0.392 116.078 115.700 -0.025 0.000 2.447 61 S HA 0.034 4.502 4.470 -0.004 0.000 0.233 61 S C 1.504 175.933 174.600 -0.286 0.000 1.006 61 S CA 0.222 58.314 58.200 -0.181 0.000 0.957 61 S CB -0.770 62.256 63.200 -0.290 0.000 0.773 61 S HN 0.509 nan 8.310 nan 0.000 0.507 62 F N 2.479 122.370 119.950 -0.098 0.000 2.243 62 F HA 0.121 4.645 4.527 -0.004 0.000 0.287 62 F C 3.119 178.886 175.800 -0.056 0.000 1.067 62 F CA 1.246 59.200 58.000 -0.078 0.000 1.304 62 F CB -0.987 37.971 39.000 -0.070 0.000 1.087 62 F HN 0.338 nan 8.300 nan 0.000 0.513 63 T N -2.066 112.578 114.554 0.150 0.000 2.985 63 T HA -0.032 4.316 4.350 -0.004 0.000 0.266 63 T C 1.425 176.141 174.700 0.026 0.000 1.076 63 T CA 0.979 63.121 62.100 0.069 0.000 1.135 63 T CB -0.165 68.731 68.868 0.047 0.000 0.890 63 T HN 0.187 nan 8.240 nan 0.000 0.480 64 K N 0.161 120.566 120.400 0.007 0.000 2.440 64 K HA 0.386 4.704 4.320 -0.004 0.000 0.207 64 K C 1.258 177.838 176.600 -0.033 0.000 1.112 64 K CA 0.302 56.581 56.287 -0.013 0.000 1.036 64 K CB 0.995 33.486 32.500 -0.014 0.000 0.935 64 K HN 0.412 nan 8.250 nan 0.000 0.564 65 G N 3.137 111.904 108.800 -0.054 0.000 2.160 65 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.244 65 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.244 65 G C -0.527 174.323 174.900 -0.084 0.000 1.022 65 G CA 0.389 45.440 45.100 -0.081 0.000 0.741 65 G HN 0.347 nan 8.290 nan 0.000 0.508 66 D N 0.009 120.360 120.400 -0.082 0.000 2.380 66 D HA 0.328 4.965 4.640 -0.004 0.000 0.230 66 D C 1.109 177.346 176.300 -0.106 0.000 1.154 66 D CA -0.568 53.385 54.000 -0.077 0.000 0.859 66 D CB -0.231 40.534 40.800 -0.058 0.000 1.045 66 D HN 0.350 nan 8.370 nan 0.000 0.495 67 N N 1.410 120.048 118.700 -0.103 0.000 2.314 67 N HA 0.001 4.738 4.740 -0.004 0.000 0.200 67 N C 1.336 176.786 175.510 -0.100 0.000 1.135 67 N CA -0.207 52.773 53.050 -0.118 0.000 0.835 67 N CB 0.501 38.925 38.487 -0.106 0.000 0.989 67 N HN 0.171 nan 8.380 nan 0.000 0.478 68 S N 0.722 116.367 115.700 -0.092 0.000 2.374 68 S HA -0.059 4.409 4.470 -0.004 0.000 0.227 68 S C 1.344 175.865 174.600 -0.132 0.000 1.037 68 S CA 0.976 59.121 58.200 -0.091 0.000 1.024 68 S CB -0.043 63.107 63.200 -0.082 0.000 0.861 68 S HN 0.376 nan 8.310 nan 0.000 0.456 69 L N 1.707 122.829 121.223 -0.169 0.000 2.685 69 L HA 0.228 4.565 4.340 -0.004 0.000 0.233 69 L C -0.633 176.145 176.870 -0.154 0.000 1.173 69 L CA -0.244 54.417 54.840 -0.298 0.000 0.961 69 L CB 0.222 42.078 42.059 -0.338 0.000 1.217 69 L HN 0.038 nan 8.230 nan 0.000 0.478 70 V N 0.873 120.731 119.914 -0.093 0.000 2.385 70 V HA 0.137 4.254 4.120 -0.004 0.000 0.269 70 V C 0.450 176.560 176.094 0.027 0.000 1.043 70 V CA -0.462 61.819 62.300 -0.032 0.000 0.906 70 V CB 1.710 33.452 31.823 -0.135 0.000 0.995 70 V HN -0.111 nan 8.190 nan 0.000 0.467 71 V N 5.593 125.572 119.914 0.107 0.000 2.427 71 V HA 0.366 4.483 4.120 -0.004 0.000 0.268 71 V C 0.989 177.154 176.094 0.119 0.000 1.046 71 V CA -0.344 61.942 62.300 -0.023 0.000 0.970 71 V CB 0.974 32.616 31.823 -0.302 0.000 1.001 71 V HN 1.002 nan 8.190 nan 0.000 0.476 72 A N 4.269 127.134 122.820 0.076 0.000 2.565 72 A HA 0.224 4.542 4.320 -0.004 0.000 0.237 72 A C 1.696 179.337 177.584 0.095 0.000 1.053 72 A CA 0.553 52.649 52.037 0.098 0.000 0.755 72 A CB 0.117 19.155 19.000 0.063 0.000 0.980 72 A HN 1.126 nan 8.150 nan 0.000 0.506 73 T N -0.436 114.184 114.554 0.111 0.000 2.881 73 T HA -0.190 4.157 4.350 -0.004 0.000 0.270 73 T C 1.214 175.934 174.700 0.033 0.000 1.068 73 T CA 1.930 64.052 62.100 0.036 0.000 1.131 73 T CB -0.424 68.475 68.868 0.051 0.000 0.871 73 T HN 0.738 nan 8.240 nan 0.000 0.479 74 D N 1.047 121.480 120.400 0.056 0.000 2.144 74 D HA -0.070 4.568 4.640 -0.004 0.000 0.199 74 D C 2.153 178.504 176.300 0.086 0.000 0.984 74 D CA 1.157 55.194 54.000 0.063 0.000 0.834 74 D CB -0.239 40.597 40.800 0.060 0.000 0.955 74 D HN 0.418 nan 8.370 nan 0.000 0.465 75 S N -0.606 115.152 115.700 0.097 0.000 2.428 75 S HA -0.075 4.393 4.470 -0.004 0.000 0.230 75 S C 1.910 176.629 174.600 0.199 0.000 1.014 75 S CA 0.637 58.925 58.200 0.147 0.000 0.957 75 S CB -0.156 63.128 63.200 0.140 0.000 0.784 75 S HN 0.372 nan 8.310 nan 0.000 0.499 76 M N 1.286 120.957 119.600 0.118 0.000 2.175 76 M HA -0.073 4.404 4.480 -0.004 0.000 0.264 76 M C 2.329 178.697 176.300 0.113 0.000 1.063 76 M CA 1.203 56.548 55.300 0.076 0.000 1.119 76 M CB -0.400 32.122 32.600 -0.130 0.000 1.377 76 M HN 0.188 nan 8.290 nan 0.000 0.415 77 K N 0.750 121.202 120.400 0.087 0.000 2.057 77 K HA -0.168 4.149 4.320 -0.004 0.000 0.207 77 K C 1.467 178.158 176.600 0.151 0.000 1.049 77 K CA 1.449 57.792 56.287 0.093 0.000 0.931 77 K CB -0.100 32.442 32.500 0.070 0.000 0.714 77 K HN 0.293 nan 8.250 nan 0.000 0.440 78 N N 0.458 119.263 118.700 0.175 0.000 2.188 78 N HA -0.145 4.593 4.740 -0.004 0.000 0.184 78 N C 1.616 177.274 175.510 0.248 0.000 1.018 78 N CA 0.912 54.072 53.050 0.184 0.000 0.858 78 N CB -0.431 38.156 38.487 0.167 0.000 0.989 78 N HN 0.178 nan 8.380 nan 0.000 0.426 79 F N 1.658 121.708 119.950 0.166 0.000 2.075 79 F HA -0.041 4.484 4.527 -0.004 0.000 0.297 79 F C 2.147 178.087 175.800 0.235 0.000 1.113 79 F CA 1.077 59.215 58.000 0.229 0.000 1.218 79 F CB -0.270 38.872 39.000 0.238 0.000 0.984 79 F HN -0.105 nan 8.300 nan 0.000 0.472 80 I N 0.082 120.892 120.570 0.400 0.000 2.179 80 I HA -0.342 3.826 4.170 -0.004 0.000 0.242 80 I C 2.363 178.678 176.117 0.331 0.000 1.088 80 I CA 1.585 63.066 61.300 0.302 0.000 1.357 80 I CB -0.599 37.509 38.000 0.180 0.000 1.051 80 I HN 0.238 nan 8.210 nan 0.000 0.409 81 Q N 0.341 120.280 119.800 0.231 0.000 2.167 81 Q HA -0.190 4.147 4.340 -0.004 0.000 0.202 81 Q C 2.121 178.210 176.000 0.148 0.000 0.970 81 Q CA 1.153 57.060 55.803 0.174 0.000 0.855 81 Q CB -0.026 28.790 28.738 0.131 0.000 0.911 81 Q HN 0.484 nan 8.270 nan 0.000 0.438 82 K N -0.539 119.940 120.400 0.131 0.000 2.186 82 K HA -0.076 4.241 4.320 -0.004 0.000 0.202 82 K C 1.637 178.245 176.600 0.013 0.000 1.052 82 K CA 0.789 57.097 56.287 0.036 0.000 0.965 82 K CB 0.069 32.546 32.500 -0.037 0.000 0.746 82 K HN 0.244 nan 8.250 nan 0.000 0.457 83 H N 0.353 119.452 119.070 0.048 0.000 2.462 83 H HA -0.051 4.503 4.556 -0.004 0.000 0.292 83 H C 1.655 177.269 175.328 0.476 0.000 1.049 83 H CA 0.693 56.858 56.048 0.194 0.000 1.334 83 H CB 0.160 29.915 29.762 -0.011 0.000 1.404 83 H HN -0.012 nan 8.280 nan 0.000 0.544 84 L N 0.225 121.697 121.223 0.416 0.000 2.141 84 L HA -0.007 4.330 4.340 -0.004 0.000 0.209 84 L C 2.215 179.106 176.870 0.034 0.000 1.094 84 L CA 1.505 56.358 54.840 0.022 0.000 0.763 84 L CB -0.702 41.259 42.059 -0.164 0.000 0.908 84 L HN 0.225 nan 8.230 nan 0.000 0.437 85 A N -1.093 121.769 122.820 0.071 0.000 1.930 85 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 85 A C 2.392 179.991 177.584 0.024 0.000 1.175 85 A CA 1.658 53.712 52.037 0.028 0.000 0.627 85 A CB -0.827 18.184 19.000 0.019 0.000 0.815 85 A HN 0.606 nan 8.150 nan 0.000 0.443 86 S N -2.383 113.359 115.700 0.071 0.000 2.548 86 S HA 0.091 4.559 4.470 -0.004 0.000 0.215 86 S C 0.510 175.139 174.600 0.048 0.000 0.976 86 S CA -0.336 57.897 58.200 0.054 0.000 0.908 86 S CB -0.505 62.717 63.200 0.037 0.000 0.781 86 S HN 0.403 nan 8.310 nan 0.000 0.519 87 Y N 4.215 124.482 120.300 -0.055 0.000 2.650 87 Y HA 0.259 4.806 4.550 -0.005 0.000 0.331 87 Y C 1.471 177.186 175.900 -0.308 0.000 1.165 87 Y CA 0.255 58.171 58.100 -0.307 0.000 1.473 87 Y CB 0.672 39.067 38.460 -0.108 0.000 1.224 87 Y HN 0.312 nan 8.280 nan 0.000 0.533 88 T N 1.646 115.705 114.554 -0.825 0.000 3.069 88 T HA 0.366 4.714 4.350 -0.004 0.000 0.252 88 T C 0.893 175.099 174.700 -0.823 0.000 1.053 88 T CA 0.146 61.860 62.100 -0.643 0.000 0.964 88 T CB -0.310 68.323 68.868 -0.391 0.000 1.005 88 T HN 0.687 nan 8.240 nan 0.000 0.532 89 G N 1.164 108.971 108.800 -1.654 0.000 2.510 89 G HA2 0.445 4.402 3.960 -0.004 0.000 0.280 89 G HA3 0.445 4.402 3.960 -0.004 0.000 0.280 89 G C 0.707 175.226 174.900 -0.634 0.000 1.386 89 G CA 0.180 44.610 45.100 -1.118 0.000 1.047 89 G HN 0.392 nan 8.290 nan 0.000 0.527 90 T N -4.003 110.455 114.554 -0.159 0.000 3.087 90 T HA 0.326 4.674 4.350 -0.004 0.000 0.283 90 T C 0.598 175.401 174.700 0.172 0.000 0.956 90 T CA 0.777 62.882 62.100 0.008 0.000 0.894 90 T CB -0.016 68.858 68.868 0.010 0.000 1.160 90 T HN 0.954 nan 8.240 nan 0.000 0.532 91 T N -1.139 113.546 114.554 0.219 0.000 2.883 91 T HA 0.686 5.034 4.350 -0.004 0.000 0.296 91 T C 0.916 175.843 174.700 0.379 0.000 1.117 91 T CA -0.911 61.351 62.100 0.269 0.000 1.006 91 T CB 1.343 70.258 68.868 0.078 0.000 1.191 91 T HN -0.045 nan 8.240 nan 0.000 0.508 92 I N 0.488 121.327 120.570 0.447 0.000 2.315 92 I HA -0.066 4.101 4.170 -0.004 0.000 0.248 92 I C 2.522 178.817 176.117 0.296 0.000 1.117 92 I CA 1.223 62.775 61.300 0.420 0.000 1.404 92 I CB -0.373 37.825 38.000 0.331 0.000 1.071 92 I HN 0.730 nan 8.210 nan 0.000 0.419 93 E N 0.906 121.284 120.200 0.298 0.000 2.085 93 E HA -0.179 4.168 4.350 -0.004 0.000 0.194 93 E C 2.306 179.072 176.600 0.275 0.000 0.994 93 E CA 1.495 58.056 56.400 0.268 0.000 0.801 93 E CB -0.497 29.401 29.700 0.330 0.000 0.743 93 E HN 0.532 nan 8.360 nan 0.000 0.453 94 G N -0.365 108.616 108.800 0.301 0.000 2.448 94 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 94 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 94 G C 1.304 176.194 174.900 -0.016 0.000 1.135 94 G CA 0.273 45.494 45.100 0.202 0.000 0.784 94 G HN 0.234 nan 8.290 nan 0.000 0.543 95 F N 1.357 121.094 119.950 -0.355 0.000 2.163 95 F HA 0.165 4.690 4.527 -0.004 0.000 0.297 95 F C 2.329 177.969 175.800 -0.267 0.000 1.094 95 F CA 0.634 58.188 58.000 -0.743 0.000 1.290 95 F CB -0.263 38.351 39.000 -0.643 0.000 1.017 95 F HN 0.016 nan 8.300 nan 0.000 0.483 96 L N 0.119 121.153 121.223 -0.315 0.000 2.042 96 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 96 L C 2.621 179.313 176.870 -0.298 0.000 1.076 96 L CA 1.877 56.504 54.840 -0.354 0.000 0.749 96 L CB -0.981 40.974 42.059 -0.173 0.000 0.893 96 L HN 0.192 nan 8.230 nan 0.000 0.432 97 E N 0.139 120.212 120.200 -0.211 0.000 2.085 97 E HA -0.286 4.061 4.350 -0.004 0.000 0.194 97 E C 2.151 178.641 176.600 -0.183 0.000 0.994 97 E CA 1.658 57.913 56.400 -0.242 0.000 0.801 97 E CB -0.230 29.146 29.700 -0.539 0.000 0.743 97 E HN 0.474 nan 8.360 nan 0.000 0.453 98 Y N 1.031 121.155 120.300 -0.292 0.000 2.163 98 Y HA -0.178 4.370 4.550 -0.004 0.000 0.288 98 Y C 2.292 178.084 175.900 -0.180 0.000 1.136 98 Y CA 1.443 59.445 58.100 -0.164 0.000 1.147 98 Y CB -0.501 37.926 38.460 -0.056 0.000 0.987 98 Y HN -0.143 nan 8.280 nan 0.000 0.509 99 V N 0.561 120.203 119.914 -0.453 0.000 2.295 99 V HA -0.306 3.812 4.120 -0.004 0.000 0.246 99 V C 2.705 178.636 176.094 -0.271 0.000 1.049 99 V CA 1.799 63.804 62.300 -0.491 0.000 1.024 99 V CB -1.635 29.819 31.823 -0.615 0.000 0.648 99 V HN 0.550 nan 8.190 nan 0.000 0.447 100 A N -0.213 122.448 122.820 -0.266 0.000 1.845 100 A HA -0.250 4.067 4.320 -0.004 0.000 0.215 100 A C 2.418 179.945 177.584 -0.094 0.000 1.195 100 A CA 2.706 54.632 52.037 -0.186 0.000 0.616 100 A CB -1.224 17.662 19.000 -0.191 0.000 0.832 100 A HN 0.478 nan 8.150 nan 0.000 0.443 101 T N -0.465 114.028 114.554 -0.102 0.000 2.684 101 T HA -0.163 4.185 4.350 -0.004 0.000 0.267 101 T C 2.277 176.952 174.700 -0.041 0.000 1.036 101 T CA 1.923 63.987 62.100 -0.060 0.000 1.148 101 T CB -0.395 68.442 68.868 -0.051 0.000 0.863 101 T HN 0.530 nan 8.240 nan 0.000 0.436 102 S N -0.029 115.628 115.700 -0.072 0.000 2.402 102 S HA -0.046 4.422 4.470 -0.004 0.000 0.229 102 S C 1.708 176.389 174.600 0.136 0.000 1.021 102 S CA 0.717 58.910 58.200 -0.012 0.000 0.974 102 S CB -0.498 62.596 63.200 -0.177 0.000 0.800 102 S HN 0.470 nan 8.310 nan 0.000 0.484 103 F N 1.702 121.598 119.950 -0.090 0.000 2.128 103 F HA 0.147 4.671 4.527 -0.004 0.000 0.295 103 F C 1.785 177.482 175.800 -0.170 0.000 1.100 103 F CA 1.303 59.118 58.000 -0.310 0.000 1.260 103 F CB -0.199 38.467 39.000 -0.556 0.000 1.009 103 F HN 0.162 nan 8.300 nan 0.000 0.476 104 L N -0.103 121.144 121.223 0.039 0.000 2.201 104 L HA -0.178 4.160 4.340 -0.004 0.000 0.212 104 L C 2.301 179.113 176.870 -0.097 0.000 1.105 104 L CA 1.138 55.963 54.840 -0.025 0.000 0.775 104 L CB -0.564 41.498 42.059 0.006 0.000 0.913 104 L HN 0.057 nan 8.230 nan 0.000 0.440 105 K N 0.027 120.370 120.400 -0.095 0.000 2.155 105 K HA -0.177 4.140 4.320 -0.004 0.000 0.203 105 K C 2.132 178.629 176.600 -0.172 0.000 1.052 105 K CA 0.891 57.120 56.287 -0.097 0.000 0.948 105 K CB 0.112 32.577 32.500 -0.059 0.000 0.728 105 K HN -0.021 nan 8.250 nan 0.000 0.448 106 K N 0.119 120.339 120.400 -0.299 0.000 2.076 106 K HA -0.067 4.250 4.320 -0.004 0.000 0.204 106 K C -0.131 176.051 176.600 -0.697 0.000 1.051 106 K CA 1.175 57.136 56.287 -0.542 0.000 0.949 106 K CB 0.159 32.197 32.500 -0.769 0.000 0.726 106 K HN -0.038 nan 8.250 nan 0.000 0.443 107 Y N 1.143 121.217 120.300 -0.377 0.000 2.842 107 Y HA 0.213 4.760 4.550 -0.004 0.000 0.334 107 Y C 1.045 176.736 175.900 -0.349 0.000 1.019 107 Y CA -0.622 57.232 58.100 -0.409 0.000 1.258 107 Y CB 0.856 38.859 38.460 -0.760 0.000 1.106 107 Y HN 0.101 nan 8.280 nan 0.000 0.545 108 S N -0.106 115.577 115.700 -0.029 0.000 2.399 108 S HA -0.249 4.218 4.470 -0.004 0.000 0.231 108 S C 1.677 176.279 174.600 0.003 0.000 1.022 108 S CA 1.716 59.910 58.200 -0.011 0.000 0.983 108 S CB -0.611 62.608 63.200 0.032 0.000 0.803 108 S HN 0.805 nan 8.310 nan 0.000 0.480 109 H N 0.693 119.782 119.070 0.033 0.000 2.546 109 H HA 0.248 4.802 4.556 -0.004 0.000 0.277 109 H C 0.461 175.814 175.328 0.040 0.000 1.004 109 H CA 0.054 56.120 56.048 0.030 0.000 1.231 109 H CB -0.492 29.287 29.762 0.029 0.000 1.382 109 H HN 0.339 nan 8.280 nan 0.000 0.580 110 I N 2.433 122.784 120.570 -0.366 0.000 2.371 110 I HA 0.039 4.207 4.170 -0.004 0.000 0.290 110 I C 0.833 176.920 176.117 -0.049 0.000 1.028 110 I CA 0.118 61.314 61.300 -0.175 0.000 1.345 110 I CB 1.545 39.463 38.000 -0.137 0.000 1.407 110 I HN 0.228 nan 8.210 nan 0.000 0.501 111 E N 4.658 124.852 120.200 -0.009 0.000 2.389 111 E HA 0.063 4.411 4.350 -0.004 0.000 0.199 111 E C -0.095 176.511 176.600 0.009 0.000 0.978 111 E CA 0.351 56.751 56.400 -0.001 0.000 0.912 111 E CB 0.633 30.332 29.700 -0.001 0.000 0.907 111 E HN 0.556 nan 8.360 nan 0.000 0.494 112 K N 0.379 120.792 120.400 0.022 0.000 2.527 112 K HA 0.519 4.836 4.320 -0.004 0.000 0.260 112 K C -1.445 175.171 176.600 0.027 0.000 0.937 112 K CA -0.757 55.552 56.287 0.037 0.000 0.826 112 K CB 2.136 34.688 32.500 0.088 0.000 1.359 112 K HN -0.037 nan 8.250 nan 0.000 0.434 113 I N 1.045 121.597 120.570 -0.030 0.000 2.607 113 I HA 0.305 4.472 4.170 -0.004 0.000 0.290 113 I C -1.610 174.410 176.117 -0.163 0.000 1.129 113 I CA -0.272 60.954 61.300 -0.123 0.000 1.042 113 I CB 2.292 40.175 38.000 -0.194 0.000 1.242 113 I HN 0.864 nan 8.210 nan 0.000 0.421 114 S N 7.873 123.458 115.700 -0.192 0.000 2.502 114 S HA 0.756 5.223 4.470 -0.004 0.000 0.304 114 S C -1.328 173.119 174.600 -0.255 0.000 1.097 114 S CA -0.551 57.511 58.200 -0.230 0.000 1.045 114 S CB 1.100 64.215 63.200 -0.141 0.000 1.019 114 S HN 0.585 nan 8.310 nan 0.000 0.481 115 L N 4.814 125.849 121.223 -0.313 0.000 2.385 115 L HA 0.647 4.984 4.340 -0.004 0.000 0.273 115 L C -0.903 175.875 176.870 -0.152 0.000 0.990 115 L CA -0.676 54.014 54.840 -0.251 0.000 0.821 115 L CB 1.923 43.809 42.059 -0.289 0.000 1.279 115 L HN 0.627 nan 8.230 nan 0.000 0.412 116 I N 1.752 122.282 120.570 -0.066 0.000 2.433 116 I HA 0.577 4.744 4.170 -0.004 0.000 0.292 116 I C 0.232 176.329 176.117 -0.035 0.000 1.001 116 I CA -0.388 60.920 61.300 0.013 0.000 1.119 116 I CB 2.091 40.112 38.000 0.035 0.000 1.289 116 I HN 0.639 nan 8.210 nan 0.000 0.438 117 G N 4.889 113.689 108.800 -0.001 0.000 2.557 117 G HA2 0.580 4.538 3.960 -0.004 0.000 0.310 117 G HA3 0.580 4.538 3.960 -0.004 0.000 0.310 117 G C -1.043 173.870 174.900 0.023 0.000 1.328 117 G CA -0.349 44.758 45.100 0.012 0.000 0.945 117 G HN 0.589 nan 8.290 nan 0.000 0.494 118 E N 1.661 121.849 120.200 -0.020 0.000 2.158 118 E HA 0.154 4.501 4.350 -0.004 0.000 0.271 118 E C -0.351 176.221 176.600 -0.047 0.000 0.911 118 E CA -0.593 55.819 56.400 0.020 0.000 0.767 118 E CB 2.472 32.158 29.700 -0.023 0.000 1.120 118 E HN 0.638 nan 8.360 nan 0.000 0.405 119 E N 3.529 123.752 120.200 0.038 0.000 2.413 119 E HA 0.029 4.376 4.350 -0.004 0.000 0.263 119 E C -0.686 175.850 176.600 -0.106 0.000 1.015 119 E CA -0.026 56.345 56.400 -0.048 0.000 0.916 119 E CB 0.578 30.307 29.700 0.049 0.000 0.947 119 E HN 0.446 nan 8.360 nan 0.000 0.440 120 I N 7.212 127.699 120.570 -0.137 0.000 2.361 120 I HA 0.225 4.392 4.170 -0.004 0.000 0.282 120 I C -2.181 173.799 176.117 -0.228 0.000 1.075 120 I CA -2.315 58.898 61.300 -0.146 0.000 1.205 120 I CB 1.102 39.117 38.000 0.025 0.000 1.406 120 I HN 0.330 nan 8.210 nan 0.000 0.481 121 P HA 0.126 nan 4.420 nan 0.000 0.267 121 P C -1.002 176.042 177.300 -0.426 0.000 1.200 121 P CA 0.381 63.383 63.100 -0.162 0.000 0.772 121 P CB 0.343 32.009 31.700 -0.058 0.000 0.855 122 F N 0.262 120.240 119.950 0.046 0.000 2.591 122 F HA 0.358 4.881 4.527 -0.005 0.000 0.309 122 F C 0.458 176.331 175.800 0.122 0.000 1.098 122 F CA -0.570 57.467 58.000 0.062 0.000 0.937 122 F CB 2.112 41.099 39.000 -0.022 0.000 1.250 122 F HN 0.190 nan 8.300 nan 0.000 0.447 123 E N 0.865 121.265 120.200 0.333 0.000 2.195 123 E HA 0.388 4.735 4.350 -0.004 0.000 0.271 123 E C -0.839 175.919 176.600 0.264 0.000 0.923 123 E CA -0.912 55.640 56.400 0.253 0.000 0.790 123 E CB 1.924 31.726 29.700 0.170 0.000 1.155 123 E HN 0.466 nan 8.360 nan 0.000 0.402 124 T N 2.225 116.887 114.554 0.178 0.000 2.933 124 T HA 0.060 4.407 4.350 -0.004 0.000 0.306 124 T C 0.354 174.970 174.700 -0.139 0.000 1.045 124 T CA 0.295 62.380 62.100 -0.024 0.000 1.143 124 T CB 0.222 69.014 68.868 -0.126 0.000 1.003 124 T HN 0.591 nan 8.240 nan 0.000 0.540 125 T N 0.132 114.497 114.554 -0.315 0.000 2.910 125 T HA 0.789 5.136 4.350 -0.004 0.000 0.287 125 T C -0.939 173.457 174.700 -0.506 0.000 1.050 125 T CA -0.911 61.046 62.100 -0.238 0.000 1.011 125 T CB 1.084 69.881 68.868 -0.118 0.000 1.195 125 T HN 0.317 nan 8.240 nan 0.000 0.540 126 F N -0.030 119.890 119.950 -0.050 0.000 2.563 126 F HA 0.788 5.316 4.527 0.001 0.000 0.316 126 F C 0.265 176.039 175.800 -0.043 0.000 1.076 126 F CA -0.795 57.180 58.000 -0.042 0.000 0.921 126 F CB 2.404 41.393 39.000 -0.019 0.000 1.209 126 F HN 1.037 nan 8.300 nan 0.000 0.462 127 A N 1.439 124.331 122.820 0.120 0.000 2.475 127 A HA 0.785 5.102 4.320 -0.004 0.000 0.301 127 A C -1.650 175.971 177.584 0.061 0.000 1.059 127 A CA -0.769 51.301 52.037 0.055 0.000 0.710 127 A CB 1.393 20.391 19.000 -0.004 0.000 1.288 127 A HN 0.483 nan 8.150 nan 0.000 0.408 128 V N 1.763 121.701 119.914 0.040 0.000 2.461 128 V HA 0.599 4.717 4.120 -0.004 0.000 0.275 128 V C 0.080 176.186 176.094 0.018 0.000 1.047 128 V CA 0.061 62.379 62.300 0.030 0.000 0.955 128 V CB 0.807 32.642 31.823 0.021 0.000 0.988 128 V HN 0.937 nan 8.190 nan 0.000 0.471 129 K N 4.124 124.535 120.400 0.018 0.000 2.570 129 K HA 0.399 4.716 4.320 -0.004 0.000 0.256 129 K C -0.022 176.585 176.600 0.011 0.000 0.939 129 K CA -0.458 55.835 56.287 0.010 0.000 0.833 129 K CB 0.905 33.408 32.500 0.005 0.000 1.318 129 K HN 0.448 nan 8.250 nan 0.000 0.433 130 N N 2.534 121.239 118.700 0.007 0.000 2.782 130 N HA -0.212 4.525 4.740 -0.004 0.000 0.251 130 N C 0.560 176.074 175.510 0.008 0.000 1.101 130 N CA 1.844 54.898 53.050 0.007 0.000 0.764 130 N CB -1.226 37.265 38.487 0.007 0.000 1.122 130 N HN 1.129 nan 8.380 nan 0.000 0.561 131 G N -0.202 108.603 108.800 0.008 0.000 2.345 131 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.218 131 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.218 131 G C -0.113 174.793 174.900 0.010 0.000 1.058 131 G CA 0.501 45.605 45.100 0.008 0.000 0.632 131 G HN 0.890 nan 8.290 nan 0.000 0.508 132 N N -0.853 117.856 118.700 0.015 0.000 2.459 132 N HA 0.642 5.380 4.740 -0.004 0.000 0.288 132 N C -0.224 175.305 175.510 0.032 0.000 1.186 132 N CA -0.942 52.120 53.050 0.020 0.000 0.917 132 N CB 1.361 39.861 38.487 0.022 0.000 1.219 132 N HN 0.269 nan 8.380 nan 0.000 0.525 133 R N 0.883 121.405 120.500 0.036 0.000 2.198 133 R HA 0.557 4.894 4.340 -0.004 0.000 0.339 133 R C -1.403 174.967 176.300 0.118 0.000 1.020 133 R CA -0.354 55.784 56.100 0.063 0.000 0.864 133 R CB 0.651 30.967 30.300 0.026 0.000 1.105 133 R HN 0.757 nan 8.270 nan 0.000 0.463 134 A N 2.657 125.583 122.820 0.176 0.000 2.527 134 A HA 0.703 5.020 4.320 -0.004 0.000 0.293 134 A C -1.048 176.662 177.584 0.211 0.000 1.117 134 A CA -0.694 51.479 52.037 0.227 0.000 0.723 134 A CB 1.501 20.563 19.000 0.105 0.000 1.313 134 A HN 0.758 nan 8.150 nan 0.000 0.411 135 A N 0.750 123.615 122.820 0.075 0.000 2.548 135 A HA 0.481 4.798 4.320 -0.004 0.000 0.247 135 A C 0.730 178.156 177.584 -0.262 0.000 1.067 135 A CA 0.777 52.580 52.037 -0.391 0.000 0.757 135 A CB -0.357 18.426 19.000 -0.362 0.000 0.996 135 A HN 1.543 nan 8.150 nan 0.000 0.504 136 S N 0.954 116.436 115.700 -0.363 0.000 2.531 136 S HA 0.160 4.628 4.470 -0.004 0.000 0.279 136 S C 1.330 175.718 174.600 -0.353 0.000 1.305 136 S CA 0.059 58.075 58.200 -0.306 0.000 1.058 136 S CB 0.361 63.352 63.200 -0.349 0.000 0.899 136 S HN 0.777 nan 8.310 nan 0.000 0.493 137 E N 5.228 125.305 120.200 -0.204 0.000 2.489 137 E HA 0.024 4.371 4.350 -0.004 0.000 0.193 137 E C 0.847 177.394 176.600 -0.089 0.000 1.057 137 E CA 0.525 56.871 56.400 -0.090 0.000 0.866 137 E CB -0.060 29.657 29.700 0.030 0.000 0.916 137 E HN 0.723 nan 8.360 nan 0.000 0.500 138 L N -0.007 121.063 121.223 -0.256 0.000 2.600 138 L HA 0.248 4.585 4.340 -0.004 0.000 0.213 138 L C 0.567 177.242 176.870 -0.326 0.000 1.045 138 L CA -0.025 54.729 54.840 -0.144 0.000 0.863 138 L CB 0.765 42.782 42.059 -0.070 0.000 1.189 138 L HN -0.160 nan 8.230 nan 0.000 0.484 139 V N 1.017 120.607 119.914 -0.540 0.000 2.407 139 V HA 0.353 4.470 4.120 -0.004 0.000 0.278 139 V C -0.795 174.865 176.094 -0.723 0.000 1.037 139 V CA -0.224 61.822 62.300 -0.423 0.000 0.900 139 V CB 1.086 32.770 31.823 -0.231 0.000 0.983 139 V HN -0.045 nan 8.190 nan 0.000 0.459 140 F N 2.904 122.825 119.950 -0.048 0.000 2.576 140 F HA 0.561 5.087 4.527 -0.003 0.000 0.313 140 F C 0.044 175.901 175.800 0.094 0.000 1.078 140 F CA -0.954 57.048 58.000 0.004 0.000 0.921 140 F CB 2.052 41.022 39.000 -0.050 0.000 1.232 140 F HN 0.275 nan 8.300 nan 0.000 0.459 141 K N 2.946 123.543 120.400 0.328 0.000 2.240 141 K HA 0.290 4.607 4.320 -0.004 0.000 0.271 141 K C -0.557 176.208 176.600 0.276 0.000 1.018 141 K CA -0.690 55.741 56.287 0.240 0.000 0.874 141 K CB 1.049 33.636 32.500 0.145 0.000 1.098 141 K HN 0.674 nan 8.250 nan 0.000 0.458 142 K N 2.622 123.146 120.400 0.206 0.000 2.368 142 K HA 0.032 4.350 4.320 -0.004 0.000 0.282 142 K C -0.839 175.711 176.600 -0.084 0.000 1.035 142 K CA -0.007 56.249 56.287 -0.052 0.000 0.973 142 K CB 0.963 33.409 32.500 -0.091 0.000 0.957 142 K HN 0.519 nan 8.250 nan 0.000 0.474 143 S N 3.399 118.995 115.700 -0.174 0.000 2.454 143 S HA 0.352 4.820 4.470 -0.004 0.000 0.306 143 S C 0.052 174.595 174.600 -0.095 0.000 1.100 143 S CA -0.797 57.355 58.200 -0.079 0.000 1.087 143 S CB 0.921 64.105 63.200 -0.028 0.000 1.019 143 S HN 0.719 nan 8.310 nan 0.000 0.480 144 R N 2.951 123.424 120.500 -0.045 0.000 2.466 144 R HA 0.311 4.648 4.340 -0.004 0.000 0.279 144 R C 0.391 176.697 176.300 0.011 0.000 0.976 144 R CA -0.237 55.843 56.100 -0.034 0.000 1.081 144 R CB 0.089 30.370 30.300 -0.031 0.000 1.215 144 R HN 0.482 nan 8.270 nan 0.000 0.546 145 N N 1.306 120.024 118.700 0.031 0.000 2.592 145 N HA -0.011 4.726 4.740 -0.004 0.000 0.290 145 N C 0.099 175.679 175.510 0.117 0.000 1.364 145 N CA -0.236 52.845 53.050 0.051 0.000 0.878 145 N CB -0.140 38.371 38.487 0.041 0.000 1.104 145 N HN 0.111 nan 8.380 nan 0.000 0.485 146 E N 0.507 120.751 120.200 0.074 0.000 2.404 146 E HA 0.047 4.395 4.350 -0.004 0.000 0.261 146 E C -0.976 175.701 176.600 0.129 0.000 1.074 146 E CA 0.014 56.435 56.400 0.034 0.000 0.917 146 E CB 0.257 29.945 29.700 -0.019 0.000 0.965 146 E HN 0.526 nan 8.360 nan 0.000 0.433 147 Y N -1.839 118.453 120.300 -0.012 0.000 2.552 147 Y HA 0.681 5.228 4.550 -0.005 0.000 0.337 147 Y C -0.846 175.055 175.900 0.002 0.000 1.094 147 Y CA -1.133 56.960 58.100 -0.012 0.000 1.028 147 Y CB 0.712 39.149 38.460 -0.038 0.000 1.321 147 Y HN 0.663 nan 8.280 nan 0.000 0.456 148 A N 1.958 124.858 122.820 0.134 0.000 2.386 148 A HA 0.690 5.007 4.320 -0.004 0.000 0.248 148 A C 0.232 177.876 177.584 0.101 0.000 1.082 148 A CA 0.464 52.554 52.037 0.088 0.000 0.789 148 A CB -0.043 19.045 19.000 0.148 0.000 1.025 148 A HN 1.225 nan 8.150 nan 0.000 0.490 149 T N -2.218 112.334 114.554 -0.004 0.000 2.883 149 T HA 0.831 5.178 4.350 -0.004 0.000 0.296 149 T C -0.622 174.047 174.700 -0.051 0.000 1.117 149 T CA -0.110 61.986 62.100 -0.005 0.000 1.006 149 T CB 1.759 70.595 68.868 -0.053 0.000 1.191 149 T HN 2.129 nan 8.240 nan 0.000 0.508 150 A N 0.884 123.703 122.820 -0.002 0.000 2.574 150 A HA 0.771 5.088 4.320 -0.004 0.000 0.297 150 A C -2.021 175.600 177.584 0.061 0.000 1.062 150 A CA -0.894 51.149 52.037 0.010 0.000 0.686 150 A CB 1.566 20.608 19.000 0.070 0.000 1.285 150 A HN 1.257 nan 8.150 nan 0.000 0.403 151 Y N 1.177 121.422 120.300 -0.092 0.000 2.470 151 Y HA 0.723 5.270 4.550 -0.004 0.000 0.341 151 Y C -1.939 173.917 175.900 -0.073 0.000 1.021 151 Y CA -1.184 56.858 58.100 -0.096 0.000 1.025 151 Y CB 1.848 40.236 38.460 -0.120 0.000 1.266 151 Y HN 0.896 nan 8.280 nan 0.000 0.448 152 L N 6.423 127.109 121.223 -0.895 0.000 2.455 152 L HA 0.538 4.875 4.340 -0.004 0.000 0.264 152 L C -1.926 174.471 176.870 -0.788 0.000 0.968 152 L CA -0.376 54.062 54.840 -0.669 0.000 0.827 152 L CB 2.091 43.965 42.059 -0.308 0.000 1.317 152 L HN 0.806 nan 8.230 nan 0.000 0.407 153 N N 5.835 124.211 118.700 -0.541 0.000 2.399 153 N HA 0.480 5.218 4.740 -0.004 0.000 0.284 153 N C -1.713 173.703 175.510 -0.156 0.000 1.025 153 N CA -0.403 52.459 53.050 -0.314 0.000 0.885 153 N CB 1.649 40.025 38.487 -0.186 0.000 1.339 153 N HN 0.786 nan 8.380 nan 0.000 0.487 154 M N 3.721 123.246 119.600 -0.124 0.000 2.465 154 M HA 0.465 4.942 4.480 -0.004 0.000 0.316 154 M C -1.579 174.697 176.300 -0.040 0.000 1.121 154 M CA -0.679 54.578 55.300 -0.072 0.000 0.934 154 M CB 1.915 34.467 32.600 -0.079 0.000 1.692 154 M HN 0.136 nan 8.290 nan 0.000 0.444 155 V N 3.691 123.594 119.914 -0.018 0.000 2.769 155 V HA 0.538 4.656 4.120 -0.004 0.000 0.312 155 V C -0.561 175.531 176.094 -0.003 0.000 1.061 155 V CA -0.896 61.402 62.300 -0.004 0.000 0.931 155 V CB 2.064 33.890 31.823 0.005 0.000 1.010 155 V HN 0.866 nan 8.190 nan 0.000 0.433 156 R N 3.411 123.910 120.500 -0.001 0.000 2.210 156 R HA 0.281 4.619 4.340 -0.004 0.000 0.338 156 R C -0.101 176.200 176.300 0.001 0.000 1.062 156 R CA -0.469 55.630 56.100 -0.002 0.000 0.902 156 R CB 0.271 30.567 30.300 -0.006 0.000 1.050 156 R HN 0.740 nan 8.270 nan 0.000 0.461 157 N N 2.764 121.466 118.700 0.002 0.000 2.371 157 N HA -0.060 4.677 4.740 -0.004 0.000 0.243 157 N C 0.555 176.067 175.510 0.003 0.000 1.287 157 N CA 0.046 53.098 53.050 0.004 0.000 0.911 157 N CB 0.590 39.080 38.487 0.005 0.000 1.142 157 N HN 0.632 nan 8.380 nan 0.000 0.451 158 E N -0.206 119.997 120.200 0.004 0.000 2.204 158 E HA -0.189 4.159 4.350 -0.004 0.000 0.195 158 E C -0.017 176.585 176.600 0.004 0.000 0.990 158 E CA 1.077 57.480 56.400 0.004 0.000 0.821 158 E CB -0.026 29.677 29.700 0.003 0.000 0.750 158 E HN 0.578 nan 8.360 nan 0.000 0.477 159 D N -0.650 119.753 120.400 0.004 0.000 2.370 159 D HA -0.040 4.598 4.640 -0.004 0.000 0.230 159 D C 0.401 176.702 176.300 0.003 0.000 1.143 159 D CA -0.080 53.922 54.000 0.004 0.000 0.834 159 D CB -0.458 40.345 40.800 0.004 0.000 0.944 159 D HN 0.154 nan 8.370 nan 0.000 0.504 160 N N -0.950 117.751 118.700 0.002 0.000 2.980 160 N HA -0.217 4.521 4.740 -0.004 0.000 0.219 160 N C -0.380 175.129 175.510 -0.001 0.000 0.883 160 N CA 1.057 54.107 53.050 -0.000 0.000 1.018 160 N CB -1.387 37.100 38.487 -0.001 0.000 1.041 160 N HN 0.504 nan 8.380 nan 0.000 0.592 161 T N -0.386 114.169 114.554 0.002 0.000 2.816 161 T HA 0.626 4.973 4.350 -0.004 0.000 0.282 161 T C 0.465 175.166 174.700 0.002 0.000 0.993 161 T CA -0.564 61.537 62.100 0.003 0.000 0.994 161 T CB 1.616 70.488 68.868 0.007 0.000 1.025 161 T HN 0.216 nan 8.240 nan 0.000 0.529 162 L N 1.371 122.596 121.223 0.003 0.000 2.346 162 L HA 0.588 4.925 4.340 -0.004 0.000 0.276 162 L C 0.209 177.084 176.870 0.008 0.000 1.006 162 L CA -0.892 53.948 54.840 0.001 0.000 0.817 162 L CB 1.516 43.572 42.059 -0.005 0.000 1.272 162 L HN 0.771 nan 8.230 nan 0.000 0.421 163 N N 2.548 121.252 118.700 0.006 0.000 2.336 163 N HA 0.429 5.167 4.740 -0.004 0.000 0.290 163 N C -1.289 174.226 175.510 0.008 0.000 1.058 163 N CA -0.583 52.475 53.050 0.013 0.000 0.865 163 N CB 2.300 40.795 38.487 0.013 0.000 1.581 163 N HN 0.518 nan 8.380 nan 0.000 0.480 164 I N 2.823 123.405 120.570 0.020 0.000 2.421 164 I HA 0.005 4.172 4.170 -0.004 0.000 0.291 164 I C 1.922 178.042 176.117 0.005 0.000 1.089 164 I CA 0.076 61.382 61.300 0.010 0.000 1.354 164 I CB 1.091 39.118 38.000 0.044 0.000 1.413 164 I HN 0.643 nan 8.210 nan 0.000 0.513 165 T N 1.235 115.785 114.554 -0.008 0.000 3.035 165 T HA 0.110 4.457 4.350 -0.004 0.000 0.259 165 T C 0.567 175.273 174.700 0.009 0.000 1.078 165 T CA 0.201 62.303 62.100 0.003 0.000 1.132 165 T CB 0.182 69.054 68.868 0.007 0.000 0.900 165 T HN 0.575 nan 8.240 nan 0.000 0.480 166 E N 0.276 120.474 120.200 -0.004 0.000 2.290 166 E HA 0.402 4.749 4.350 -0.004 0.000 0.274 166 E C -1.667 174.922 176.600 -0.019 0.000 0.889 166 E CA -0.751 55.667 56.400 0.030 0.000 0.760 166 E CB 1.498 31.281 29.700 0.138 0.000 1.206 166 E HN 0.102 nan 8.360 nan 0.000 0.419 167 Q N 3.103 122.920 119.800 0.029 0.000 2.347 167 Q HA 0.348 4.685 4.340 -0.004 0.000 0.271 167 Q C -1.882 174.162 176.000 0.074 0.000 1.064 167 Q CA -0.550 55.265 55.803 0.021 0.000 0.800 167 Q CB 2.206 30.943 28.738 -0.000 0.000 1.304 167 Q HN 0.722 nan 8.270 nan 0.000 0.438 168 Q N 1.708 121.556 119.800 0.079 0.000 2.281 168 Q HA 0.482 4.819 4.340 -0.004 0.000 0.263 168 Q C -1.499 174.400 176.000 -0.168 0.000 0.989 168 Q CA -0.176 55.612 55.803 -0.025 0.000 0.852 168 Q CB 1.837 30.575 28.738 0.001 0.000 1.337 168 Q HN 0.690 nan 8.270 nan 0.000 0.418 169 S N 0.648 116.065 115.700 -0.471 0.000 2.747 169 S HA 1.007 5.475 4.470 -0.004 0.000 0.300 169 S C -0.374 173.419 174.600 -1.345 0.000 1.121 169 S CA -0.239 57.503 58.200 -0.763 0.000 0.995 169 S CB 1.786 64.558 63.200 -0.713 0.000 1.113 169 S HN 0.770 nan 8.310 nan 0.000 0.547 170 G N -0.371 107.659 108.800 -1.283 0.000 2.576 170 G HA2 0.544 4.502 3.960 -0.004 0.000 0.290 170 G HA3 0.544 4.502 3.960 -0.004 0.000 0.290 170 G C -2.435 172.250 174.900 -0.359 0.000 1.442 170 G CA -0.560 43.979 45.100 -0.935 0.000 0.792 170 G HN 0.581 nan 8.290 nan 0.000 0.491 171 L N 0.354 121.510 121.223 -0.111 0.000 2.410 171 L HA 0.947 5.284 4.340 -0.004 0.000 0.270 171 L C -0.153 176.584 176.870 -0.220 0.000 0.983 171 L CA -0.548 54.251 54.840 -0.069 0.000 0.822 171 L CB 1.709 43.823 42.059 0.092 0.000 1.285 171 L HN 1.370 nan 8.230 nan 0.000 0.409 172 A N 2.662 125.211 122.820 -0.451 0.000 2.454 172 A HA 0.741 5.058 4.320 -0.004 0.000 0.302 172 A C 0.556 177.797 177.584 -0.573 0.000 1.079 172 A CA -0.058 51.637 52.037 -0.569 0.000 0.731 172 A CB 1.420 19.928 19.000 -0.820 0.000 1.299 172 A HN 1.977 nan 8.150 nan 0.000 0.413 173 G N -0.617 107.993 108.800 -0.317 0.000 2.137 173 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.237 173 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.237 173 G C -0.118 174.699 174.900 -0.140 0.000 1.002 173 G CA 0.396 45.383 45.100 -0.189 0.000 0.702 173 G HN 1.675 nan 8.290 nan 0.000 0.515 174 L N 0.946 122.107 121.223 -0.103 0.000 2.315 174 L HA 0.624 4.962 4.340 -0.004 0.000 0.283 174 L C 0.228 177.106 176.870 0.014 0.000 1.089 174 L CA -0.116 54.708 54.840 -0.026 0.000 0.833 174 L CB 0.790 42.854 42.059 0.009 0.000 1.170 174 L HN 0.323 nan 8.230 nan 0.000 0.442 175 Q N 6.647 126.474 119.800 0.045 0.000 2.327 175 Q HA 0.582 4.920 4.340 -0.004 0.000 0.270 175 Q C -1.455 174.732 176.000 0.310 0.000 1.022 175 Q CA -0.426 55.485 55.803 0.180 0.000 0.773 175 Q CB 2.169 30.921 28.738 0.022 0.000 1.251 175 Q HN 0.607 nan 8.270 nan 0.000 0.457 176 L N 3.315 124.789 121.223 0.418 0.000 2.385 176 L HA 0.592 4.929 4.340 -0.004 0.000 0.273 176 L C -0.895 176.133 176.870 0.263 0.000 0.990 176 L CA -0.902 54.116 54.840 0.298 0.000 0.821 176 L CB 2.009 44.302 42.059 0.391 0.000 1.279 176 L HN 0.531 nan 8.230 nan 0.000 0.412 177 I N 3.859 124.336 120.570 -0.155 0.000 2.406 177 I HA 0.330 4.498 4.170 -0.004 0.000 0.290 177 I C -0.823 175.069 176.117 -0.376 0.000 0.999 177 I CA -0.448 60.607 61.300 -0.410 0.000 1.124 177 I CB 1.826 39.224 38.000 -1.004 0.000 1.289 177 I HN 0.681 nan 8.210 nan 0.000 0.441 178 K N 7.012 127.144 120.400 -0.448 0.000 2.367 178 K HA 0.289 4.606 4.320 -0.004 0.000 0.263 178 K C 0.905 177.310 176.600 -0.325 0.000 1.000 178 K CA -0.462 55.494 56.287 -0.552 0.000 0.891 178 K CB 1.491 33.346 32.500 -1.075 0.000 1.117 178 K HN 0.586 nan 8.250 nan 0.000 0.443 179 V N 0.772 120.546 119.914 -0.232 0.000 2.594 179 V HA -0.104 4.013 4.120 -0.004 0.000 0.253 179 V C 0.568 176.615 176.094 -0.079 0.000 1.069 179 V CA 1.576 63.793 62.300 -0.138 0.000 1.082 179 V CB -0.868 30.933 31.823 -0.037 0.000 0.680 179 V HN 0.704 nan 8.190 nan 0.000 0.469 180 S N -2.554 113.094 115.700 -0.087 0.000 2.727 180 S HA 0.670 5.137 4.470 -0.004 0.000 0.278 180 S C 0.518 175.083 174.600 -0.058 0.000 1.186 180 S CA 0.158 58.336 58.200 -0.037 0.000 0.836 180 S CB 0.918 64.118 63.200 -0.001 0.000 1.186 180 S HN 1.935 nan 8.310 nan 0.000 0.499 181 G N 1.113 109.899 108.800 -0.022 0.000 2.272 181 G HA2 -0.137 3.820 3.960 -0.004 0.000 0.280 181 G HA3 -0.137 3.820 3.960 -0.004 0.000 0.280 181 G C -0.590 174.319 174.900 0.016 0.000 1.067 181 G CA 0.096 45.184 45.100 -0.021 0.000 0.902 181 G HN 0.886 nan 8.290 nan 0.000 0.500 182 N N -0.475 118.251 118.700 0.044 0.000 2.264 182 N HA 0.686 5.424 4.740 -0.004 0.000 0.288 182 N C -0.530 175.041 175.510 0.101 0.000 1.094 182 N CA 0.081 53.185 53.050 0.091 0.000 0.817 182 N CB 2.246 40.794 38.487 0.101 0.000 1.604 182 N HN 0.685 nan 8.380 nan 0.000 0.473 183 S N 0.100 115.878 115.700 0.131 0.000 2.570 183 S HA 0.752 5.219 4.470 -0.004 0.000 0.286 183 S C -1.462 173.294 174.600 0.259 0.000 1.099 183 S CA -0.700 57.591 58.200 0.152 0.000 0.913 183 S CB 1.821 65.079 63.200 0.097 0.000 1.085 183 S HN 0.420 nan 8.310 nan 0.000 0.480 184 F N 2.919 122.918 119.950 0.081 0.000 2.902 184 F HA 0.604 5.129 4.527 -0.004 0.000 0.368 184 F C -0.827 175.126 175.800 0.256 0.000 1.202 184 F CA -0.609 57.462 58.000 0.119 0.000 1.109 184 F CB 1.303 40.336 39.000 0.055 0.000 1.418 184 F HN 0.819 nan 8.300 nan 0.000 0.527 185 V N 2.029 121.854 119.914 -0.148 0.000 3.160 185 V HA 0.978 5.095 4.120 -0.004 0.000 0.310 185 V C 0.355 176.243 176.094 -0.344 0.000 1.181 185 V CA -0.383 61.782 62.300 -0.225 0.000 1.047 185 V CB 1.281 33.023 31.823 -0.135 0.000 1.068 185 V HN 1.403 nan 8.190 nan 0.000 0.441 186 G N 1.055 109.575 108.800 -0.467 0.000 2.176 186 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.253 186 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.253 186 G C -0.156 174.542 174.900 -0.337 0.000 0.979 186 G CA 0.421 45.310 45.100 -0.352 0.000 0.641 186 G HN 2.072 nan 8.290 nan 0.000 0.530 187 F N 0.064 119.800 119.950 -0.356 0.000 2.435 187 F HA 0.715 5.240 4.527 -0.004 0.000 0.316 187 F C 0.973 176.687 175.800 -0.144 0.000 1.220 187 F CA -1.926 55.910 58.000 -0.274 0.000 1.241 187 F CB 0.370 39.146 39.000 -0.373 0.000 1.234 187 F HN 0.060 nan 8.300 nan 0.000 0.569 188 I N 2.273 122.932 120.570 0.148 0.000 2.668 188 I HA 0.070 4.237 4.170 -0.004 0.000 0.285 188 I C 0.253 176.429 176.117 0.099 0.000 1.168 188 I CA 0.329 61.673 61.300 0.073 0.000 1.424 188 I CB 0.171 38.222 38.000 0.086 0.000 1.377 188 I HN 0.477 nan 8.210 nan 0.000 0.560 189 R N 6.003 126.497 120.500 -0.009 0.000 2.272 189 R HA 0.295 4.632 4.340 -0.004 0.000 0.323 189 R C -1.080 175.227 176.300 0.011 0.000 1.002 189 R CA -0.552 55.545 56.100 -0.006 0.000 0.900 189 R CB 1.075 31.319 30.300 -0.093 0.000 1.151 189 R HN 0.695 nan 8.270 nan 0.000 0.507 190 D N 0.131 120.560 120.400 0.048 0.000 3.076 190 D HA -0.021 4.617 4.640 -0.004 0.000 0.301 190 D C 0.840 177.126 176.300 -0.023 0.000 1.260 190 D CA -0.605 53.408 54.000 0.021 0.000 1.027 190 D CB 0.073 40.908 40.800 0.058 0.000 1.370 190 D HN 0.217 nan 8.370 nan 0.000 0.602 191 E N -0.465 119.660 120.200 -0.124 0.000 2.409 191 E HA -0.168 4.179 4.350 -0.004 0.000 0.198 191 E C 0.552 176.928 176.600 -0.373 0.000 1.024 191 E CA 1.035 57.265 56.400 -0.283 0.000 0.861 191 E CB -0.470 28.990 29.700 -0.400 0.000 0.788 191 E HN 0.577 nan 8.360 nan 0.000 0.521 192 Y N 1.272 121.583 120.300 0.018 0.000 2.457 192 Y HA 0.220 4.768 4.550 -0.004 0.000 0.263 192 Y C 0.508 176.428 175.900 0.034 0.000 1.164 192 Y CA 0.143 58.255 58.100 0.019 0.000 1.274 192 Y CB 0.650 39.117 38.460 0.011 0.000 1.097 192 Y HN -0.160 nan 8.280 nan 0.000 0.523 193 T N 0.387 115.029 114.554 0.146 0.000 2.738 193 T HA 0.194 4.541 4.350 -0.004 0.000 0.298 193 T C 1.106 175.876 174.700 0.116 0.000 0.962 193 T CA -0.042 62.151 62.100 0.155 0.000 0.972 193 T CB 0.957 69.934 68.868 0.182 0.000 0.928 193 T HN 0.379 nan 8.240 nan 0.000 0.474 194 T N 0.571 115.194 114.554 0.115 0.000 2.971 194 T HA 0.203 4.550 4.350 -0.004 0.000 0.252 194 T C 0.698 175.471 174.700 0.122 0.000 1.022 194 T CA -0.464 61.693 62.100 0.095 0.000 0.980 194 T CB -0.116 68.792 68.868 0.068 0.000 1.044 194 T HN 0.322 nan 8.240 nan 0.000 0.501 195 L N 4.672 125.987 121.223 0.153 0.000 2.615 195 L HA 0.323 4.661 4.340 -0.004 0.000 0.271 195 L C -2.497 174.561 176.870 0.313 0.000 1.183 195 L CA -1.727 53.222 54.840 0.181 0.000 0.933 195 L CB -0.073 42.034 42.059 0.080 0.000 1.199 195 L HN -0.014 nan 8.230 nan 0.000 0.487 196 P HA 0.102 nan 4.420 nan 0.000 0.271 196 P C -0.735 176.752 177.300 0.312 0.000 1.218 196 P CA -0.327 62.896 63.100 0.206 0.000 0.780 196 P CB 0.437 32.216 31.700 0.132 0.000 0.901 197 E N 1.278 121.588 120.200 0.183 0.000 2.437 197 E HA 0.055 4.403 4.350 -0.004 0.000 0.263 197 E C -0.347 176.346 176.600 0.154 0.000 1.030 197 E CA 0.638 57.120 56.400 0.136 0.000 0.934 197 E CB 0.289 29.929 29.700 -0.099 0.000 0.943 197 E HN 0.380 nan 8.360 nan 0.000 0.444 198 D N 0.570 121.081 120.400 0.185 0.000 2.602 198 D HA 0.058 4.695 4.640 -0.004 0.000 0.245 198 D C 0.121 176.501 176.300 0.134 0.000 1.325 198 D CA -0.282 53.815 54.000 0.161 0.000 0.952 198 D CB 1.262 42.182 40.800 0.199 0.000 1.317 198 D HN 0.301 nan 8.370 nan 0.000 0.577 199 S N 2.665 118.419 115.700 0.090 0.000 2.528 199 S HA 0.087 4.555 4.470 -0.004 0.000 0.219 199 S C 0.643 175.288 174.600 0.074 0.000 0.985 199 S CA -0.166 58.075 58.200 0.068 0.000 0.914 199 S CB 0.187 63.411 63.200 0.040 0.000 0.776 199 S HN 0.312 nan 8.310 nan 0.000 0.526 200 N N 1.643 120.396 118.700 0.089 0.000 2.732 200 N HA 0.259 4.996 4.740 -0.004 0.000 0.247 200 N C -1.140 174.432 175.510 0.104 0.000 1.305 200 N CA -0.419 52.682 53.050 0.084 0.000 0.762 200 N CB 1.259 39.790 38.487 0.073 0.000 1.361 200 N HN 0.601 nan 8.380 nan 0.000 0.545 201 R N 0.941 121.495 120.500 0.089 0.000 2.832 201 R HA 0.758 5.095 4.340 -0.004 0.000 0.271 201 R C -2.666 173.628 176.300 -0.009 0.000 0.996 201 R CA -1.752 54.391 56.100 0.072 0.000 0.977 201 R CB 1.769 32.118 30.300 0.081 0.000 1.168 201 R HN 0.094 nan 8.270 nan 0.000 0.482 202 P HA 0.076 nan 4.420 nan 0.000 0.241 202 P C -0.817 176.332 177.300 -0.252 0.000 1.780 202 P CA -0.459 62.486 63.100 -0.259 0.000 1.111 202 P CB 0.443 31.825 31.700 -0.530 0.000 1.852 203 L N 4.960 126.126 121.223 -0.094 0.000 2.418 203 L HA 0.321 4.659 4.340 -0.004 0.000 0.274 203 L C -0.775 176.152 176.870 0.094 0.000 1.135 203 L CA 0.044 54.899 54.840 0.025 0.000 0.870 203 L CB -0.596 41.571 42.059 0.179 0.000 1.154 203 L HN 0.106 nan 8.230 nan 0.000 0.462 204 F N 7.096 126.937 119.950 -0.183 0.000 2.402 204 F HA 0.575 5.101 4.527 -0.003 0.000 0.355 204 F C -0.643 175.135 175.800 -0.037 0.000 1.123 204 F CA -1.270 56.629 58.000 -0.169 0.000 1.021 204 F CB 1.413 40.150 39.000 -0.437 0.000 1.160 204 F HN 0.329 nan 8.300 nan 0.000 0.451 205 V N 4.457 124.640 119.914 0.449 0.000 2.735 205 V HA 0.591 4.708 4.120 -0.004 0.000 0.310 205 V C -1.788 174.523 176.094 0.363 0.000 1.061 205 V CA -0.794 61.612 62.300 0.178 0.000 0.913 205 V CB 1.858 33.680 31.823 -0.002 0.000 1.005 205 V HN 0.488 nan 8.190 nan 0.000 0.428 206 Y N 4.230 124.530 120.300 -0.000 0.000 2.328 206 Y HA 0.763 5.310 4.550 -0.004 0.000 0.337 206 Y C -0.012 175.883 175.900 -0.008 0.000 1.008 206 Y CA -1.747 56.346 58.100 -0.012 0.000 1.129 206 Y CB 1.460 39.891 38.460 -0.049 0.000 1.185 206 Y HN 0.606 nan 8.280 nan 0.000 0.476 207 L N 4.661 125.966 121.223 0.137 0.000 2.362 207 L HA 0.514 4.852 4.340 -0.004 0.000 0.275 207 L C -0.631 176.252 176.870 0.021 0.000 0.998 207 L CA -0.734 54.159 54.840 0.088 0.000 0.820 207 L CB 1.605 43.725 42.059 0.103 0.000 1.270 207 L HN 0.508 nan 8.230 nan 0.000 0.415 208 N N 4.616 123.315 118.700 -0.003 0.000 2.442 208 N HA 0.606 5.343 4.740 -0.004 0.000 0.274 208 N C -1.027 174.413 175.510 -0.117 0.000 1.002 208 N CA -0.248 52.754 53.050 -0.079 0.000 0.910 208 N CB 2.395 40.829 38.487 -0.089 0.000 1.244 208 N HN 0.444 nan 8.380 nan 0.000 0.492 209 I N 1.585 122.076 120.570 -0.131 0.000 2.465 209 I HA 0.401 4.569 4.170 -0.004 0.000 0.291 209 I C -0.140 175.909 176.117 -0.114 0.000 1.014 209 I CA -0.617 60.545 61.300 -0.230 0.000 1.093 209 I CB 1.686 39.576 38.000 -0.183 0.000 1.267 209 I HN 0.089 nan 8.210 nan 0.000 0.431 210 K N 5.579 125.896 120.400 -0.139 0.000 2.422 210 K HA 0.612 4.930 4.320 -0.004 0.000 0.251 210 K C -1.789 174.796 176.600 -0.024 0.000 0.933 210 K CA -0.748 55.420 56.287 -0.198 0.000 0.798 210 K CB 2.560 34.978 32.500 -0.138 0.000 1.238 210 K HN 0.604 nan 8.250 nan 0.000 0.428 211 W N 0.769 121.970 121.300 -0.166 0.000 3.032 211 W HA 0.585 5.242 4.660 -0.005 0.000 0.335 211 W C -1.162 175.264 176.519 -0.154 0.000 1.154 211 W CA -0.945 56.278 57.345 -0.203 0.000 1.204 211 W CB 0.905 30.170 29.460 -0.324 0.000 1.416 211 W HN 0.149 nan 8.180 nan 0.000 0.521 212 K N 1.979 122.408 120.400 0.049 0.000 2.259 212 K HA 0.425 4.742 4.320 -0.004 0.000 0.252 212 K C -1.358 175.275 176.600 0.055 0.000 0.936 212 K CA -1.082 55.238 56.287 0.055 0.000 0.810 212 K CB 2.004 34.526 32.500 0.037 0.000 1.143 212 K HN 0.451 nan 8.250 nan 0.000 0.427 213 Y N 1.526 121.850 120.300 0.041 0.000 2.307 213 Y HA 0.109 4.656 4.550 -0.004 0.000 0.324 213 Y C 1.474 177.378 175.900 0.007 0.000 1.238 213 Y CA -0.243 57.873 58.100 0.027 0.000 1.280 213 Y CB 0.927 39.383 38.460 -0.006 0.000 1.248 213 Y HN 0.497 nan 8.280 nan 0.000 0.508 214 K N 0.689 121.188 120.400 0.165 0.000 2.057 214 K HA -0.077 4.240 4.320 -0.004 0.000 0.206 214 K C -0.237 176.412 176.600 0.083 0.000 1.050 214 K CA 1.167 57.512 56.287 0.097 0.000 0.935 214 K CB -0.009 32.536 32.500 0.076 0.000 0.715 214 K HN 0.490 nan 8.250 nan 0.000 0.439 215 N N 0.663 119.419 118.700 0.094 0.000 2.476 215 N HA 0.094 4.832 4.740 -0.004 0.000 0.257 215 N C 0.030 175.499 175.510 -0.068 0.000 0.970 215 N CA -0.044 53.017 53.050 0.020 0.000 0.938 215 N CB 1.748 40.243 38.487 0.014 0.000 1.144 215 N HN -0.074 nan 8.380 nan 0.000 0.500 216 T N 0.876 115.361 114.554 -0.115 0.000 2.714 216 T HA -0.271 4.076 4.350 -0.004 0.000 0.268 216 T C 1.539 175.819 174.700 -0.700 0.000 1.036 216 T CA 1.729 63.656 62.100 -0.289 0.000 1.148 216 T CB 0.032 68.809 68.868 -0.151 0.000 0.856 216 T HN 0.699 nan 8.240 nan 0.000 0.462 217 E N 0.901 120.774 120.200 -0.544 0.000 2.347 217 E HA -0.163 4.184 4.350 -0.004 0.000 0.196 217 E C 1.194 177.443 176.600 -0.584 0.000 1.008 217 E CA 1.118 57.101 56.400 -0.694 0.000 0.852 217 E CB -0.184 29.441 29.700 -0.125 0.000 0.783 217 E HN 0.356 nan 8.360 nan 0.000 0.505 218 D N 1.450 121.582 120.400 -0.448 0.000 2.218 218 D HA -0.143 4.494 4.640 -0.004 0.000 0.204 218 D C 2.133 178.120 176.300 -0.522 0.000 0.976 218 D CA 1.551 55.364 54.000 -0.312 0.000 0.853 218 D CB -0.152 40.611 40.800 -0.062 0.000 0.939 218 D HN 0.361 nan 8.370 nan 0.000 0.481 219 S N -0.173 114.899 115.700 -1.046 0.000 2.423 219 S HA -0.126 4.342 4.470 -0.004 0.000 0.231 219 S C 1.785 176.369 174.600 -0.026 0.000 1.014 219 S CA 0.390 58.144 58.200 -0.743 0.000 0.965 219 S CB -0.533 62.226 63.200 -0.735 0.000 0.785 219 S HN 0.066 nan 8.310 nan 0.000 0.495 220 F N 2.262 122.209 119.950 -0.005 0.000 2.325 220 F HA 0.333 4.857 4.527 -0.004 0.000 0.299 220 F C 2.384 178.194 175.800 0.018 0.000 1.090 220 F CA -0.198 57.828 58.000 0.042 0.000 1.392 220 F CB -1.285 37.734 39.000 0.032 0.000 1.053 220 F HN 0.433 nan 8.300 nan 0.000 0.521 221 G N -0.665 108.227 108.800 0.154 0.000 2.157 221 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.248 221 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.248 221 G C 1.177 176.107 174.900 0.051 0.000 0.979 221 G CA 0.648 45.749 45.100 0.001 0.000 0.650 221 G HN 0.285 nan 8.290 nan 0.000 0.529 222 T N 0.040 114.664 114.554 0.118 0.000 2.720 222 T HA -0.096 4.251 4.350 -0.004 0.000 0.268 222 T C 1.204 175.944 174.700 0.066 0.000 1.037 222 T CA 1.647 63.798 62.100 0.086 0.000 1.144 222 T CB -0.097 68.849 68.868 0.130 0.000 0.864 222 T HN 0.444 nan 8.240 nan 0.000 0.444 223 N N 1.457 120.207 118.700 0.083 0.000 2.699 223 N HA 0.215 4.953 4.740 -0.004 0.000 0.232 223 N C -2.262 173.314 175.510 0.109 0.000 1.027 223 N CA -2.331 50.767 53.050 0.080 0.000 0.920 223 N CB 1.606 40.139 38.487 0.078 0.000 1.148 223 N HN 0.014 nan 8.380 nan 0.000 0.509 224 P HA -0.134 nan 4.420 nan 0.000 0.218 224 P C 0.954 178.377 177.300 0.205 0.000 1.149 224 P CA 1.027 64.210 63.100 0.137 0.000 0.817 224 P CB 0.237 31.989 31.700 0.085 0.000 0.785 225 E N -0.237 120.059 120.200 0.159 0.000 2.209 225 E HA -0.200 4.147 4.350 -0.004 0.000 0.196 225 E C 1.170 177.890 176.600 0.201 0.000 0.993 225 E CA 1.067 57.566 56.400 0.165 0.000 0.819 225 E CB -0.860 28.909 29.700 0.115 0.000 0.745 225 E HN 0.185 nan 8.360 nan 0.000 0.477 226 N N -0.256 118.568 118.700 0.207 0.000 2.412 226 N HA -0.024 4.713 4.740 -0.004 0.000 0.184 226 N C -0.521 175.178 175.510 0.314 0.000 1.101 226 N CA 0.190 53.376 53.050 0.226 0.000 0.881 226 N CB -0.015 38.573 38.487 0.168 0.000 0.969 226 N HN 0.244 nan 8.380 nan 0.000 0.459 227 Y N 1.284 121.697 120.300 0.189 0.000 2.309 227 Y HA 0.245 4.792 4.550 -0.005 0.000 0.327 227 Y C -0.164 175.830 175.900 0.156 0.000 1.172 227 Y CA -0.533 57.700 58.100 0.221 0.000 1.280 227 Y CB 0.814 39.391 38.460 0.196 0.000 1.234 227 Y HN -0.313 nan 8.280 nan 0.000 0.512 228 V N 6.790 126.396 119.914 -0.514 0.000 2.328 228 V HA 0.603 4.720 4.120 -0.004 0.000 0.278 228 V C 0.036 175.559 176.094 -0.950 0.000 1.021 228 V CA -0.748 61.022 62.300 -0.883 0.000 0.838 228 V CB 0.416 31.468 31.823 -1.286 0.000 0.999 228 V HN 0.961 nan 8.190 nan 0.000 0.447 229 A N 3.845 126.275 122.820 -0.650 0.000 2.327 229 A HA 0.749 5.066 4.320 -0.004 0.000 0.283 229 A C 1.384 178.709 177.584 -0.433 0.000 1.127 229 A CA 0.191 51.965 52.037 -0.439 0.000 0.810 229 A CB 1.136 19.797 19.000 -0.565 0.000 1.066 229 A HN 1.178 nan 8.150 nan 0.000 0.492 230 A N 1.523 124.262 122.820 -0.134 0.000 2.019 230 A HA -0.084 4.233 4.320 -0.004 0.000 0.219 230 A C 1.635 179.123 177.584 -0.160 0.000 1.164 230 A CA 2.013 54.046 52.037 -0.008 0.000 0.644 230 A CB -0.473 18.641 19.000 0.190 0.000 0.805 230 A HN 0.888 nan 8.150 nan 0.000 0.449 231 E N -0.000 120.022 120.200 -0.296 0.000 2.110 231 E HA -0.201 4.147 4.350 -0.004 0.000 0.193 231 E C 2.182 178.646 176.600 -0.228 0.000 0.988 231 E CA 1.563 57.802 56.400 -0.269 0.000 0.804 231 E CB -0.246 29.229 29.700 -0.376 0.000 0.745 231 E HN 0.760 nan 8.360 nan 0.000 0.458 232 Q N -0.157 119.441 119.800 -0.338 0.000 2.119 232 Q HA -0.114 4.223 4.340 -0.004 0.000 0.201 232 Q C 1.985 177.932 176.000 -0.089 0.000 0.972 232 Q CA 0.774 56.508 55.803 -0.115 0.000 0.847 232 Q CB 0.004 28.749 28.738 0.011 0.000 0.903 232 Q HN 0.276 nan 8.270 nan 0.000 0.433 233 I N 0.747 121.175 120.570 -0.238 0.000 2.226 233 I HA -0.257 3.910 4.170 -0.004 0.000 0.245 233 I C 2.420 178.483 176.117 -0.091 0.000 1.100 233 I CA 1.385 62.540 61.300 -0.243 0.000 1.374 233 I CB -1.026 36.668 38.000 -0.511 0.000 1.057 233 I HN 0.267 nan 8.210 nan 0.000 0.413 234 R N 1.050 121.511 120.500 -0.066 0.000 2.083 234 R HA -0.214 4.123 4.340 -0.004 0.000 0.237 234 R C 1.789 178.103 176.300 0.022 0.000 1.137 234 R CA 2.133 58.231 56.100 -0.004 0.000 0.951 234 R CB -0.107 30.194 30.300 0.001 0.000 0.851 234 R HN 0.275 nan 8.270 nan 0.000 0.434 235 D N 0.290 120.699 120.400 0.014 0.000 2.178 235 D HA -0.093 4.544 4.640 -0.004 0.000 0.202 235 D C 1.931 178.253 176.300 0.036 0.000 0.974 235 D CA 0.982 55.003 54.000 0.034 0.000 0.841 235 D CB -0.090 40.735 40.800 0.041 0.000 0.953 235 D HN 0.341 nan 8.370 nan 0.000 0.478 236 I N 0.995 121.579 120.570 0.024 0.000 2.226 236 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 236 I C 2.393 178.541 176.117 0.052 0.000 1.100 236 I CA 0.952 62.267 61.300 0.026 0.000 1.374 236 I CB -0.162 37.847 38.000 0.014 0.000 1.057 236 I HN -0.062 nan 8.210 nan 0.000 0.413 237 A N 0.857 123.715 122.820 0.064 0.000 1.902 237 A HA -0.228 4.089 4.320 -0.004 0.000 0.217 237 A C 2.450 180.119 177.584 0.140 0.000 1.181 237 A CA 2.464 54.557 52.037 0.094 0.000 0.623 237 A CB -1.169 17.891 19.000 0.100 0.000 0.818 237 A HN 0.526 nan 8.150 nan 0.000 0.443 238 T N -3.248 111.387 114.554 0.135 0.000 2.857 238 T HA -0.115 4.232 4.350 -0.004 0.000 0.266 238 T C 2.101 176.900 174.700 0.165 0.000 1.048 238 T CA 1.833 64.035 62.100 0.169 0.000 1.139 238 T CB -0.620 68.311 68.868 0.104 0.000 0.874 238 T HN 0.341 nan 8.240 nan 0.000 0.455 239 S N 0.479 116.246 115.700 0.112 0.000 2.356 239 S HA -0.073 4.394 4.470 -0.004 0.000 0.223 239 S C 2.085 176.771 174.600 0.144 0.000 1.032 239 S CA 1.308 59.570 58.200 0.104 0.000 1.005 239 S CB -0.705 62.528 63.200 0.055 0.000 0.867 239 S HN 0.414 nan 8.310 nan 0.000 0.449 240 V N 1.708 121.693 119.914 0.118 0.000 2.427 240 V HA -0.055 4.063 4.120 -0.004 0.000 0.248 240 V C 2.146 178.339 176.094 0.164 0.000 1.051 240 V CA 1.633 63.989 62.300 0.093 0.000 1.048 240 V CB -0.892 30.950 31.823 0.030 0.000 0.666 240 V HN 0.543 nan 8.190 nan 0.000 0.456 241 F N 1.320 121.277 119.950 0.011 0.000 2.095 241 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 241 F C 2.495 178.300 175.800 0.010 0.000 1.104 241 F CA 2.204 60.204 58.000 0.001 0.000 1.232 241 F CB -1.053 37.957 39.000 0.017 0.000 0.987 241 F HN 0.371 nan 8.300 nan 0.000 0.475 242 H N -0.036 119.083 119.070 0.082 0.000 2.319 242 H HA -0.148 4.405 4.556 -0.004 0.000 0.299 242 H C 2.102 177.434 175.328 0.006 0.000 1.092 242 H CA 2.528 58.554 56.048 -0.036 0.000 1.302 242 H CB -0.247 29.497 29.762 -0.031 0.000 1.373 242 H HN 0.392 nan 8.280 nan 0.000 0.497 243 E N -0.344 119.885 120.200 0.049 0.000 2.150 243 E HA -0.042 4.305 4.350 -0.004 0.000 0.193 243 E C 0.168 176.748 176.600 -0.032 0.000 0.985 243 E CA 1.086 57.493 56.400 0.011 0.000 0.814 243 E CB 0.150 29.894 29.700 0.074 0.000 0.752 243 E HN 0.343 nan 8.360 nan 0.000 0.466 244 T N 2.277 116.835 114.554 0.005 0.000 2.771 244 T HA 0.107 4.455 4.350 -0.004 0.000 0.291 244 T C -0.128 174.597 174.700 0.042 0.000 0.954 244 T CA -0.400 61.714 62.100 0.024 0.000 1.045 244 T CB 1.058 69.935 68.868 0.015 0.000 0.917 244 T HN -0.050 nan 8.240 nan 0.000 0.484 245 E N 3.747 123.981 120.200 0.056 0.000 1.865 245 E HA 0.102 4.450 4.350 -0.004 0.000 0.269 245 E C 0.654 177.349 176.600 0.158 0.000 1.177 245 E CA -0.217 56.227 56.400 0.075 0.000 0.932 245 E CB -0.016 29.718 29.700 0.056 0.000 1.066 245 E HN 0.728 nan 8.360 nan 0.000 0.405 246 T N -0.251 114.409 114.554 0.177 0.000 2.930 246 T HA 0.216 4.564 4.350 -0.004 0.000 0.306 246 T C 1.212 176.065 174.700 0.254 0.000 1.045 246 T CA -0.409 61.850 62.100 0.265 0.000 1.134 246 T CB 0.802 69.792 68.868 0.203 0.000 0.961 246 T HN 0.367 nan 8.240 nan 0.000 0.545 247 L N 1.454 122.870 121.223 0.321 0.000 2.638 247 L HA 0.282 4.619 4.340 -0.004 0.000 0.232 247 L C 0.975 177.965 176.870 0.199 0.000 1.099 247 L CA -0.195 54.699 54.840 0.090 0.000 0.883 247 L CB -0.067 41.828 42.059 -0.274 0.000 1.136 247 L HN 1.020 nan 8.230 nan 0.000 0.492 248 S N -2.491 113.331 115.700 0.204 0.000 2.663 248 S HA 0.309 4.777 4.470 -0.004 0.000 0.264 248 S C 0.325 174.915 174.600 -0.016 0.000 1.112 248 S CA -0.813 57.450 58.200 0.104 0.000 0.823 248 S CB 0.657 63.939 63.200 0.137 0.000 1.111 248 S HN -0.045 nan 8.310 nan 0.000 0.476 249 I N 1.270 121.748 120.570 -0.153 0.000 2.252 249 I HA -0.184 3.983 4.170 -0.004 0.000 0.245 249 I C 2.707 178.707 176.117 -0.194 0.000 1.102 249 I CA 1.348 62.528 61.300 -0.200 0.000 1.385 249 I CB -0.571 37.290 38.000 -0.232 0.000 1.064 249 I HN 0.644 nan 8.210 nan 0.000 0.414 250 Q N 0.048 119.748 119.800 -0.167 0.000 2.029 250 Q HA -0.313 4.025 4.340 -0.004 0.000 0.209 250 Q C 2.214 178.111 176.000 -0.172 0.000 0.999 250 Q CA 2.212 57.895 55.803 -0.200 0.000 0.857 250 Q CB -0.635 27.999 28.738 -0.173 0.000 0.926 250 Q HN 0.565 nan 8.270 nan 0.000 0.415 251 H N -0.378 118.586 119.070 -0.177 0.000 2.352 251 H HA -0.152 4.402 4.556 -0.004 0.000 0.299 251 H C 1.994 177.266 175.328 -0.095 0.000 1.097 251 H CA 1.418 57.396 56.048 -0.117 0.000 1.311 251 H CB 0.047 29.774 29.762 -0.059 0.000 1.377 251 H HN 0.279 nan 8.280 nan 0.000 0.504 252 L N 1.967 123.060 121.223 -0.216 0.000 2.027 252 L HA -0.130 4.207 4.340 -0.004 0.000 0.206 252 L C 2.538 179.184 176.870 -0.373 0.000 1.074 252 L CA 1.704 56.346 54.840 -0.329 0.000 0.745 252 L CB -0.791 41.062 42.059 -0.343 0.000 0.898 252 L HN 0.499 nan 8.230 nan 0.000 0.433 253 I N -3.376 116.933 120.570 -0.435 0.000 2.394 253 I HA -0.209 3.959 4.170 -0.004 0.000 0.251 253 I C 2.548 178.249 176.117 -0.693 0.000 1.136 253 I CA 1.463 62.305 61.300 -0.764 0.000 1.425 253 I CB -1.043 36.430 38.000 -0.878 0.000 1.079 253 I HN 0.283 nan 8.210 nan 0.000 0.425 254 Y N 2.291 122.323 120.300 -0.448 0.000 2.128 254 Y HA -0.188 4.360 4.550 -0.004 0.000 0.284 254 Y C 2.257 178.070 175.900 -0.145 0.000 1.154 254 Y CA 1.860 59.839 58.100 -0.202 0.000 1.149 254 Y CB -0.338 38.002 38.460 -0.199 0.000 0.976 254 Y HN 0.093 nan 8.280 nan 0.000 0.505 255 L N -0.430 120.670 121.223 -0.205 0.000 2.083 255 L HA -0.246 4.092 4.340 -0.004 0.000 0.209 255 L C 2.412 179.166 176.870 -0.192 0.000 1.083 255 L CA 1.441 56.143 54.840 -0.231 0.000 0.752 255 L CB -0.574 41.352 42.059 -0.223 0.000 0.899 255 L HN 0.288 nan 8.230 nan 0.000 0.433 256 I N -0.264 120.192 120.570 -0.190 0.000 2.179 256 I HA -0.194 3.973 4.170 -0.004 0.000 0.242 256 I C 2.667 178.841 176.117 0.094 0.000 1.088 256 I CA 1.441 62.714 61.300 -0.044 0.000 1.357 256 I CB -0.957 37.040 38.000 -0.004 0.000 1.051 256 I HN 0.269 nan 8.210 nan 0.000 0.409 257 G N 0.701 109.578 108.800 0.128 0.000 2.418 257 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 257 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 257 G C 1.842 176.757 174.900 0.026 0.000 1.158 257 G CA 0.422 45.702 45.100 0.300 0.000 0.771 257 G HN 0.270 nan 8.290 nan 0.000 0.545 258 R N -0.285 120.110 120.500 -0.176 0.000 2.073 258 R HA -0.043 4.295 4.340 -0.004 0.000 0.234 258 R C 2.675 178.912 176.300 -0.106 0.000 1.134 258 R CA 1.337 57.314 56.100 -0.206 0.000 0.952 258 R CB -0.250 29.840 30.300 -0.351 0.000 0.850 258 R HN 0.211 nan 8.270 nan 0.000 0.433 259 R N 1.281 121.727 120.500 -0.090 0.000 2.091 259 R HA -0.078 4.259 4.340 -0.004 0.000 0.238 259 R C 2.013 178.277 176.300 -0.059 0.000 1.136 259 R CA 1.413 57.471 56.100 -0.069 0.000 0.959 259 R CB -0.550 29.719 30.300 -0.052 0.000 0.856 259 R HN 0.210 nan 8.270 nan 0.000 0.437 260 I N 0.062 120.627 120.570 -0.008 0.000 2.163 260 I HA -0.305 3.863 4.170 -0.004 0.000 0.243 260 I C 1.934 178.077 176.117 0.043 0.000 1.085 260 I CA 1.359 62.680 61.300 0.035 0.000 1.347 260 I CB -0.243 37.771 38.000 0.022 0.000 1.044 260 I HN 0.180 nan 8.210 nan 0.000 0.408 261 L N 0.002 121.229 121.223 0.006 0.000 2.217 261 L HA -0.151 4.187 4.340 -0.004 0.000 0.211 261 L C 2.324 179.179 176.870 -0.026 0.000 1.107 261 L CA 1.081 55.922 54.840 0.002 0.000 0.783 261 L CB -0.516 41.541 42.059 -0.003 0.000 0.919 261 L HN 0.273 nan 8.230 nan 0.000 0.442 262 E N -0.305 119.858 120.200 -0.062 0.000 2.072 262 E HA -0.123 4.225 4.350 -0.004 0.000 0.190 262 E C 2.311 178.819 176.600 -0.152 0.000 0.982 262 E CA 0.577 56.925 56.400 -0.086 0.000 0.803 262 E CB 0.137 29.787 29.700 -0.085 0.000 0.755 262 E HN 0.255 nan 8.360 nan 0.000 0.453 263 R N -0.011 120.331 120.500 -0.263 0.000 2.115 263 R HA 0.005 4.343 4.340 -0.004 0.000 0.226 263 R C 0.253 176.116 176.300 -0.728 0.000 1.100 263 R CA 0.729 56.507 56.100 -0.537 0.000 0.980 263 R CB -0.088 29.750 30.300 -0.770 0.000 0.875 263 R HN 0.111 nan 8.270 nan 0.000 0.445 264 F N 1.611 121.489 119.950 -0.119 0.000 2.366 264 F HA 0.329 4.853 4.527 -0.005 0.000 0.357 264 F C -1.484 174.255 175.800 -0.102 0.000 1.107 264 F CA -2.703 55.217 58.000 -0.132 0.000 1.208 264 F CB 1.483 40.342 39.000 -0.235 0.000 1.464 264 F HN -0.118 nan 8.300 nan 0.000 0.501 265 P HA -0.178 nan 4.420 nan 0.000 0.230 265 P C 1.146 178.479 177.300 0.056 0.000 1.158 265 P CA 0.986 64.109 63.100 0.039 0.000 0.769 265 P CB 0.224 31.935 31.700 0.018 0.000 0.807 266 Q N -0.318 119.534 119.800 0.086 0.000 2.472 266 Q HA 0.016 4.353 4.340 -0.004 0.000 0.208 266 Q C 0.562 176.590 176.000 0.048 0.000 0.958 266 Q CA 0.372 56.231 55.803 0.093 0.000 0.932 266 Q CB -0.586 28.242 28.738 0.150 0.000 1.007 266 Q HN 0.314 nan 8.270 nan 0.000 0.508 267 L N 1.822 123.032 121.223 -0.022 0.000 2.371 267 L HA 0.118 4.455 4.340 -0.004 0.000 0.272 267 L C 1.251 178.113 176.870 -0.014 0.000 1.124 267 L CA -0.239 54.545 54.840 -0.095 0.000 0.816 267 L CB 1.139 43.103 42.059 -0.158 0.000 1.129 267 L HN 0.091 nan 8.230 nan 0.000 0.448 268 Q N 2.241 122.041 119.800 0.000 0.000 2.107 268 Q HA 0.009 4.346 4.340 -0.004 0.000 0.195 268 Q C -0.307 175.702 176.000 0.015 0.000 0.964 268 Q CA 0.931 56.746 55.803 0.019 0.000 0.833 268 Q CB 0.569 29.326 28.738 0.032 0.000 0.910 268 Q HN 0.728 nan 8.270 nan 0.000 0.465 269 E N -2.129 118.081 120.200 0.016 0.000 2.430 269 E HA 0.607 4.955 4.350 -0.004 0.000 0.279 269 E C -1.464 175.163 176.600 0.045 0.000 1.003 269 E CA -1.139 55.276 56.400 0.025 0.000 0.801 269 E CB 1.879 31.588 29.700 0.016 0.000 1.313 269 E HN -0.093 nan 8.360 nan 0.000 0.459 270 V N 1.629 121.577 119.914 0.056 0.000 2.525 270 V HA 0.338 4.456 4.120 -0.004 0.000 0.299 270 V C -1.578 174.546 176.094 0.050 0.000 1.034 270 V CA -0.828 61.490 62.300 0.031 0.000 0.863 270 V CB 1.231 33.053 31.823 -0.002 0.000 0.999 270 V HN 0.720 nan 8.190 nan 0.000 0.423 271 Y N 5.369 125.567 120.300 -0.169 0.000 2.341 271 Y HA 0.759 5.306 4.550 -0.004 0.000 0.337 271 Y C -1.213 174.545 175.900 -0.237 0.000 1.014 271 Y CA -1.490 56.543 58.100 -0.113 0.000 1.111 271 Y CB 1.399 39.802 38.460 -0.094 0.000 1.194 271 Y HN 0.510 nan 8.280 nan 0.000 0.462 272 F N 3.984 123.635 119.950 -0.498 0.000 2.469 272 F HA 0.413 4.937 4.527 -0.005 0.000 0.332 272 F C -0.213 175.180 175.800 -0.678 0.000 1.103 272 F CA -0.779 56.964 58.000 -0.429 0.000 0.979 272 F CB 1.900 40.826 39.000 -0.124 0.000 1.137 272 F HN 0.478 nan 8.300 nan 0.000 0.463 273 E N 2.180 122.229 120.200 -0.251 0.000 2.402 273 E HA 0.347 4.694 4.350 -0.004 0.000 0.244 273 E C -1.241 175.361 176.600 0.003 0.000 0.945 273 E CA -0.370 55.938 56.400 -0.153 0.000 0.774 273 E CB 0.920 30.523 29.700 -0.161 0.000 1.296 273 E HN 0.613 nan 8.360 nan 0.000 0.414 274 S N 3.096 118.829 115.700 0.054 0.000 2.638 274 S HA 0.585 5.053 4.470 -0.004 0.000 0.298 274 S C -0.257 174.385 174.600 0.069 0.000 1.111 274 S CA -0.744 57.489 58.200 0.055 0.000 1.027 274 S CB 1.895 65.100 63.200 0.007 0.000 1.064 274 S HN 0.484 nan 8.310 nan 0.000 0.525 275 Q N 0.742 120.552 119.800 0.016 0.000 2.421 275 Q HA 0.479 4.817 4.340 -0.004 0.000 0.280 275 Q C -1.521 174.328 176.000 -0.251 0.000 1.085 275 Q CA -0.950 54.800 55.803 -0.089 0.000 0.807 275 Q CB 1.737 30.348 28.738 -0.212 0.000 1.405 275 Q HN 0.704 nan 8.270 nan 0.000 0.419 276 N N 0.947 119.422 118.700 -0.376 0.000 2.476 276 N HA 0.190 4.928 4.740 -0.004 0.000 0.257 276 N C -0.936 174.221 175.510 -0.587 0.000 0.970 276 N CA -0.079 52.742 53.050 -0.381 0.000 0.938 276 N CB 0.589 38.899 38.487 -0.296 0.000 1.144 276 N HN 0.628 nan 8.380 nan 0.000 0.500 277 H N 1.750 120.558 119.070 -0.436 0.000 2.512 277 H HA 0.157 4.710 4.556 -0.004 0.000 0.276 277 H C -0.095 175.101 175.328 -0.221 0.000 1.126 277 H CA -0.221 55.561 56.048 -0.442 0.000 1.060 277 H CB 0.439 29.657 29.762 -0.907 0.000 1.646 277 H HN 0.401 nan 8.280 nan 0.000 0.571 278 T N 2.318 116.816 114.554 -0.094 0.000 2.872 278 T HA -0.163 4.184 4.350 -0.004 0.000 0.292 278 T C 0.484 175.236 174.700 0.086 0.000 1.036 278 T CA 0.389 62.443 62.100 -0.076 0.000 1.136 278 T CB 0.454 69.272 68.868 -0.083 0.000 1.052 278 T HN 0.221 nan 8.240 nan 0.000 0.512 279 W N 1.955 123.318 121.300 0.105 0.000 2.150 279 W HA 0.215 4.872 4.660 -0.005 0.000 0.341 279 W C 0.470 177.070 176.519 0.135 0.000 1.276 279 W CA -0.897 56.514 57.345 0.111 0.000 1.238 279 W CB -0.102 29.404 29.460 0.077 0.000 1.128 279 W HN 0.508 nan 8.180 nan 0.000 0.581 280 D N 1.440 122.082 120.400 0.403 0.000 2.308 280 D HA 0.062 4.699 4.640 -0.004 0.000 0.251 280 D C -0.009 176.517 176.300 0.378 0.000 1.127 280 D CA -0.203 53.981 54.000 0.307 0.000 0.876 280 D CB 1.068 41.989 40.800 0.202 0.000 1.176 280 D HN 0.049 nan 8.370 nan 0.000 0.446 281 K N 2.877 123.488 120.400 0.352 0.000 2.379 281 K HA 0.055 4.372 4.320 -0.004 0.000 0.284 281 K C 0.808 177.453 176.600 0.076 0.000 1.044 281 K CA -0.367 56.060 56.287 0.233 0.000 0.974 281 K CB 0.590 33.204 32.500 0.190 0.000 0.962 281 K HN 0.285 nan 8.250 nan 0.000 0.474 282 I N 3.592 124.149 120.570 -0.022 0.000 2.681 282 I HA 0.011 4.178 4.170 -0.004 0.000 0.247 282 I C 0.370 176.451 176.117 -0.059 0.000 1.091 282 I CA 0.614 61.897 61.300 -0.028 0.000 1.442 282 I CB 0.205 38.183 38.000 -0.036 0.000 1.219 282 I HN 0.293 nan 8.210 nan 0.000 0.451 283 V N 1.678 121.519 119.914 -0.122 0.000 2.409 283 V HA 0.244 4.361 4.120 -0.004 0.000 0.291 283 V C 0.774 176.785 176.094 -0.138 0.000 1.020 283 V CA -0.460 61.775 62.300 -0.107 0.000 0.848 283 V CB 1.897 33.662 31.823 -0.096 0.000 0.990 283 V HN 0.264 nan 8.190 nan 0.000 0.430 284 E N 2.507 122.662 120.200 -0.076 0.000 2.127 284 E HA 0.093 4.440 4.350 -0.004 0.000 0.191 284 E C 0.027 176.603 176.600 -0.038 0.000 0.964 284 E CA 0.414 56.782 56.400 -0.052 0.000 0.832 284 E CB 0.543 30.235 29.700 -0.014 0.000 0.790 284 E HN 0.701 nan 8.360 nan 0.000 0.465 285 E N 1.226 121.408 120.200 -0.031 0.000 2.133 285 E HA 0.367 4.714 4.350 -0.004 0.000 0.274 285 E C -0.827 175.758 176.600 -0.025 0.000 0.930 285 E CA -0.209 56.179 56.400 -0.021 0.000 0.770 285 E CB 1.752 31.445 29.700 -0.011 0.000 1.104 285 E HN 0.064 nan 8.360 nan 0.000 0.403 286 I N 4.791 125.348 120.570 -0.021 0.000 2.382 286 I HA 0.253 4.421 4.170 -0.004 0.000 0.285 286 I C -2.255 173.856 176.117 -0.009 0.000 1.007 286 I CA -2.551 58.738 61.300 -0.017 0.000 1.142 286 I CB 1.283 39.271 38.000 -0.020 0.000 1.289 286 I HN 0.196 nan 8.210 nan 0.000 0.453 287 P HA -0.021 nan 4.420 nan 0.000 0.258 287 P C -0.245 177.054 177.300 -0.002 0.000 1.172 287 P CA 0.424 63.522 63.100 -0.004 0.000 0.762 287 P CB 0.178 31.876 31.700 -0.004 0.000 0.764 288 E N 0.215 120.415 120.200 0.000 0.000 2.553 288 E HA -0.137 4.211 4.350 -0.004 0.000 0.264 288 E C -0.581 176.021 176.600 0.003 0.000 1.068 288 E CA 0.641 57.042 56.400 0.002 0.000 0.774 288 E CB -2.016 27.685 29.700 0.001 0.000 1.349 288 E HN 0.667 nan 8.360 nan 0.000 0.404 289 S N -2.102 113.600 115.700 0.004 0.000 2.558 289 S HA 0.316 4.784 4.470 -0.004 0.000 0.277 289 S C 0.049 174.655 174.600 0.010 0.000 1.143 289 S CA -1.085 57.119 58.200 0.007 0.000 0.865 289 S CB 1.617 64.820 63.200 0.006 0.000 1.102 289 S HN 0.123 nan 8.310 nan 0.000 0.454 290 E N 0.983 121.192 120.200 0.016 0.000 2.511 290 E HA 0.155 4.502 4.350 -0.004 0.000 0.196 290 E C 1.148 177.765 176.600 0.029 0.000 1.066 290 E CA 0.230 56.644 56.400 0.022 0.000 0.871 290 E CB -0.113 29.603 29.700 0.026 0.000 0.863 290 E HN 0.722 nan 8.360 nan 0.000 0.520 291 G N 0.996 109.809 108.800 0.022 0.000 2.634 291 G HA2 0.289 4.246 3.960 -0.004 0.000 0.255 291 G HA3 0.289 4.246 3.960 -0.004 0.000 0.255 291 G C -0.232 174.665 174.900 -0.004 0.000 1.205 291 G CA -0.254 44.862 45.100 0.026 0.000 0.884 291 G HN -0.035 nan 8.290 nan 0.000 0.549 292 K N -1.529 118.857 120.400 -0.022 0.000 2.499 292 K HA 0.615 4.932 4.320 -0.004 0.000 0.277 292 K C -1.314 175.147 176.600 -0.231 0.000 1.025 292 K CA -0.697 55.493 56.287 -0.161 0.000 0.900 292 K CB 2.609 34.958 32.500 -0.252 0.000 1.494 292 K HN 0.305 nan 8.250 nan 0.000 0.442 293 V N 1.601 121.285 119.914 -0.382 0.000 2.656 293 V HA 0.549 4.666 4.120 -0.004 0.000 0.307 293 V C -1.446 174.365 176.094 -0.471 0.000 1.051 293 V CA -0.727 61.395 62.300 -0.297 0.000 0.893 293 V CB 1.146 32.883 31.823 -0.144 0.000 0.999 293 V HN 0.600 nan 8.190 nan 0.000 0.426 294 Y N 1.184 121.484 120.300 -0.000 0.000 2.634 294 Y HA 0.820 5.367 4.550 -0.005 0.000 0.340 294 Y C 0.352 176.187 175.900 -0.108 0.000 1.058 294 Y CA -0.749 57.368 58.100 0.028 0.000 1.081 294 Y CB 2.444 41.024 38.460 0.200 0.000 1.295 294 Y HN 0.593 nan 8.280 nan 0.000 0.487 295 T N -0.369 114.260 114.554 0.126 0.000 2.792 295 T HA 0.294 4.641 4.350 -0.004 0.000 0.303 295 T C -1.545 173.187 174.700 0.052 0.000 1.310 295 T CA -0.850 61.236 62.100 -0.023 0.000 1.007 295 T CB 1.162 70.036 68.868 0.009 0.000 1.335 295 T HN 0.502 nan 8.240 nan 0.000 0.504 296 E N 2.954 123.167 120.200 0.022 0.000 2.384 296 E HA 0.271 4.619 4.350 -0.004 0.000 0.266 296 E C -1.806 174.897 176.600 0.171 0.000 1.012 296 E CA -1.159 55.332 56.400 0.152 0.000 0.901 296 E CB 0.757 30.526 29.700 0.116 0.000 0.967 296 E HN 0.447 nan 8.360 nan 0.000 0.435 297 P HA 0.223 nan 4.420 nan 0.000 0.293 297 P C -0.117 177.256 177.300 0.122 0.000 1.304 297 P CA -0.537 62.657 63.100 0.158 0.000 0.767 297 P CB 0.952 32.747 31.700 0.158 0.000 1.247 298 R N -0.252 120.303 120.500 0.093 0.000 2.774 298 R HA 0.120 4.458 4.340 -0.004 0.000 0.269 298 R C -1.277 175.078 176.300 0.091 0.000 1.068 298 R CA -1.002 55.145 56.100 0.078 0.000 1.180 298 R CB -0.829 29.503 30.300 0.054 0.000 1.077 298 R HN 0.367 nan 8.270 nan 0.000 0.513 299 P HA -0.054 nan 4.420 nan 0.000 0.218 299 P C -1.884 175.496 177.300 0.133 0.000 1.148 299 P CA 0.944 64.121 63.100 0.128 0.000 0.822 299 P CB -0.706 31.058 31.700 0.107 0.000 0.784 300 P HA -0.014 nan 4.420 nan 0.000 0.263 300 P C -0.819 176.439 177.300 -0.071 0.000 1.195 300 P CA 0.351 63.411 63.100 -0.066 0.000 0.762 300 P CB -0.326 31.324 31.700 -0.083 0.000 0.799 301 Y N 0.411 120.638 120.300 -0.122 0.000 2.429 301 Y HA 0.742 5.290 4.550 -0.004 0.000 0.342 301 Y C 0.434 176.209 175.900 -0.208 0.000 1.004 301 Y CA -1.757 56.170 58.100 -0.288 0.000 1.075 301 Y CB 0.790 38.926 38.460 -0.541 0.000 1.214 301 Y HN 0.422 nan 8.280 nan 0.000 0.455 302 G N 2.719 111.415 108.800 -0.174 0.000 2.467 302 G HA2 0.447 4.404 3.960 -0.004 0.000 0.257 302 G HA3 0.447 4.404 3.960 -0.004 0.000 0.257 302 G C -1.320 173.569 174.900 -0.018 0.000 1.227 302 G CA -0.523 44.441 45.100 -0.227 0.000 0.835 302 G HN 0.809 nan 8.290 nan 0.000 0.556 303 F N -0.802 119.102 119.950 -0.077 0.000 2.626 303 F HA 0.830 5.354 4.527 -0.005 0.000 0.311 303 F C -0.822 174.950 175.800 -0.045 0.000 1.088 303 F CA -1.557 56.433 58.000 -0.016 0.000 0.949 303 F CB 1.941 40.997 39.000 0.094 0.000 1.322 303 F HN 0.369 nan 8.300 nan 0.000 0.461 304 Q N 1.313 121.249 119.800 0.227 0.000 2.315 304 Q HA 0.672 5.009 4.340 -0.004 0.000 0.273 304 Q C -1.759 174.347 176.000 0.176 0.000 1.053 304 Q CA -0.374 55.498 55.803 0.115 0.000 0.817 304 Q CB 2.474 31.201 28.738 -0.018 0.000 1.326 304 Q HN 0.920 nan 8.270 nan 0.000 0.423 305 C N 2.137 121.560 119.300 0.206 0.000 2.397 305 C HA 0.816 5.273 4.460 -0.004 0.000 0.325 305 C C -1.296 173.900 174.990 0.342 0.000 1.201 305 C CA -0.823 58.316 59.018 0.202 0.000 1.377 305 C CB -0.196 27.712 27.740 0.280 0.000 2.038 305 C HN 0.801 nan 8.230 nan 0.000 0.457 306 F N 1.623 121.638 119.950 0.108 0.000 2.604 306 F HA 0.565 5.090 4.527 -0.004 0.000 0.316 306 F C -0.291 175.701 175.800 0.320 0.000 1.136 306 F CA 0.050 58.165 58.000 0.191 0.000 0.989 306 F CB 1.800 40.870 39.000 0.116 0.000 1.258 306 F HN 0.499 nan 8.300 nan 0.000 0.451 307 T N 5.374 119.722 114.554 -0.343 0.000 2.770 307 T HA 0.592 4.939 4.350 -0.004 0.000 0.283 307 T C -0.891 173.572 174.700 -0.394 0.000 0.988 307 T CA -0.519 61.491 62.100 -0.149 0.000 0.957 307 T CB 1.293 70.140 68.868 -0.036 0.000 0.930 307 T HN 0.325 nan 8.240 nan 0.000 0.443 308 V N 4.420 124.312 119.914 -0.038 0.000 2.427 308 V HA 0.652 4.770 4.120 -0.004 0.000 0.286 308 V C 0.770 176.885 176.094 0.034 0.000 1.034 308 V CA -0.784 61.544 62.300 0.047 0.000 0.893 308 V CB 1.283 33.212 31.823 0.176 0.000 0.982 308 V HN 1.083 nan 8.190 nan 0.000 0.452 309 T N 1.117 115.688 114.554 0.027 0.000 2.905 309 T HA 0.334 4.681 4.350 -0.004 0.000 0.283 309 T C 0.504 175.224 174.700 0.033 0.000 1.031 309 T CA -0.724 61.390 62.100 0.023 0.000 1.002 309 T CB 1.806 70.680 68.868 0.011 0.000 1.200 309 T HN 0.371 nan 8.240 nan 0.000 0.560 310 Q N 0.078 119.894 119.800 0.027 0.000 2.437 310 Q HA -0.030 4.307 4.340 -0.004 0.000 0.210 310 Q C 1.677 177.697 176.000 0.034 0.000 0.972 310 Q CA 0.978 56.797 55.803 0.026 0.000 0.903 310 Q CB -0.142 28.609 28.738 0.022 0.000 0.967 310 Q HN 0.794 nan 8.270 nan 0.000 0.486 311 E N 0.537 120.761 120.200 0.040 0.000 2.338 311 E HA -0.079 4.268 4.350 -0.004 0.000 0.197 311 E C 0.157 176.799 176.600 0.070 0.000 1.007 311 E CA 0.325 56.754 56.400 0.048 0.000 0.849 311 E CB 0.259 29.985 29.700 0.044 0.000 0.774 311 E HN 0.378 nan 8.360 nan 0.000 0.506 312 D N 0.000 120.453 120.400 0.089 0.000 6.856 312 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 312 D CA 0.000 54.079 54.000 0.132 0.000 0.868 312 D CB 0.000 40.924 40.800 0.207 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683