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 3jrm_1_E DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.424 177.584 -0.267 0.000 1.274 7 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 7 A CB 0.000 18.921 19.000 -0.131 0.000 0.831 8 Y N 0.008 120.341 120.300 0.055 0.000 2.718 8 Y HA 0.327 4.877 4.550 0.000 0.000 0.322 8 Y C 1.360 177.344 175.900 0.141 0.000 1.122 8 Y CA 0.325 58.490 58.100 0.108 0.000 1.348 8 Y CB 0.370 38.937 38.460 0.178 0.000 1.174 8 Y HN 0.564 nan 8.280 nan 0.000 0.523 9 D N -1.272 119.219 120.400 0.152 0.000 2.453 9 D HA 0.115 4.755 4.640 0.000 0.000 0.256 9 D C 1.673 178.026 176.300 0.090 0.000 1.152 9 D CA 0.385 54.456 54.000 0.118 0.000 0.818 9 D CB 0.645 41.501 40.800 0.092 0.000 1.259 9 D HN -0.052 nan 8.370 nan 0.000 0.531 10 R N 0.102 120.636 120.500 0.056 0.000 2.446 10 R HA 0.550 4.890 4.340 0.000 0.000 0.254 10 R C -0.103 176.209 176.300 0.020 0.000 0.918 10 R CA 0.023 56.150 56.100 0.045 0.000 1.069 10 R CB 0.960 31.272 30.300 0.020 0.000 1.194 10 R HN 0.048 nan 8.270 nan 0.000 0.534 11 A N 0.816 123.637 122.820 0.002 0.000 2.375 11 A HA 0.389 4.709 4.320 0.000 0.000 0.295 11 A C 0.621 178.173 177.584 -0.055 0.000 1.066 11 A CA -0.593 51.431 52.037 -0.022 0.000 0.722 11 A CB 1.017 20.004 19.000 -0.023 0.000 1.206 11 A HN 0.025 nan 8.150 nan 0.000 0.435 12 I N 2.608 123.139 120.570 -0.065 0.000 2.399 12 I HA -0.195 3.975 4.170 0.000 0.000 0.254 12 I C 2.271 178.290 176.117 -0.163 0.000 1.146 12 I CA 2.766 64.003 61.300 -0.104 0.000 1.412 12 I CB 0.106 38.060 38.000 -0.077 0.000 1.076 12 I HN 0.731 nan 8.210 nan 0.000 0.432 13 T N -3.240 111.233 114.554 -0.136 0.000 3.144 13 T HA 0.234 4.584 4.350 0.000 0.000 0.249 13 T C 0.482 175.089 174.700 -0.156 0.000 1.089 13 T CA -0.182 61.820 62.100 -0.163 0.000 0.989 13 T CB -0.559 68.246 68.868 -0.105 0.000 0.992 13 T HN -0.056 nan 8.240 nan 0.000 0.540 14 V N 2.373 122.207 119.914 -0.133 0.000 2.370 14 V HA 0.463 4.583 4.120 0.000 0.000 0.283 14 V C -0.478 175.577 176.094 -0.066 0.000 1.023 14 V CA -1.157 61.127 62.300 -0.026 0.000 0.857 14 V CB 0.451 32.306 31.823 0.054 0.000 0.985 14 V HN 0.334 nan 8.190 nan 0.000 0.443 15 F N 3.196 123.164 119.950 0.031 0.000 2.399 15 F HA 0.378 4.905 4.527 0.000 0.000 0.342 15 F C 1.203 177.022 175.800 0.031 0.000 1.106 15 F CA 0.214 58.207 58.000 -0.013 0.000 1.196 15 F CB 1.437 40.410 39.000 -0.044 0.000 1.163 15 F HN 0.599 nan 8.300 nan 0.000 0.547 16 S N 3.096 118.891 115.700 0.159 0.000 2.624 16 S HA 0.278 4.748 4.470 0.000 0.000 0.263 16 S C -1.941 172.567 174.600 -0.154 0.000 1.287 16 S CA -1.051 57.110 58.200 -0.065 0.000 0.990 16 S CB 1.117 64.347 63.200 0.051 0.000 0.950 16 S HN 0.396 nan 8.310 nan 0.000 0.561 17 P HA -0.006 nan 4.420 nan 0.000 0.225 17 P C 0.185 177.411 177.300 -0.124 0.000 1.148 17 P CA 0.969 63.940 63.100 -0.215 0.000 0.779 17 P CB -0.074 31.475 31.700 -0.252 0.000 0.780 18 D N -1.575 118.766 120.400 -0.098 0.000 2.328 18 D HA 0.133 4.773 4.640 0.000 0.000 0.221 18 D C 1.086 177.343 176.300 -0.073 0.000 1.072 18 D CA 0.510 54.470 54.000 -0.067 0.000 0.850 18 D CB -0.119 40.662 40.800 -0.032 0.000 0.922 18 D HN 0.119 nan 8.370 nan 0.000 0.516 19 G N 1.910 110.674 108.800 -0.061 0.000 2.291 19 G HA2 -0.288 3.672 3.960 0.000 0.000 0.271 19 G HA3 -0.288 3.672 3.960 0.000 0.000 0.271 19 G C -0.060 174.892 174.900 0.086 0.000 1.099 19 G CA -0.369 44.714 45.100 -0.029 0.000 0.919 19 G HN 0.257 nan 8.290 nan 0.000 0.496 20 R N -1.180 119.314 120.500 -0.010 0.000 2.778 20 R HA 0.734 5.074 4.340 0.000 0.000 0.277 20 R C -0.077 175.992 176.300 -0.385 0.000 0.977 20 R CA -0.974 54.944 56.100 -0.304 0.000 0.950 20 R CB 1.470 31.317 30.300 -0.755 0.000 1.165 20 R HN 0.163 nan 8.270 nan 0.000 0.474 21 L N 3.126 124.071 121.223 -0.464 0.000 2.387 21 L HA 0.294 4.634 4.340 0.000 0.000 0.259 21 L C 0.161 176.785 176.870 -0.410 0.000 1.050 21 L CA -0.276 54.310 54.840 -0.423 0.000 0.922 21 L CB 0.620 42.446 42.059 -0.389 0.000 1.280 21 L HN 0.653 nan 8.230 nan 0.000 0.449 22 F N 0.433 120.224 119.950 -0.266 0.000 2.186 22 F HA -0.190 4.338 4.527 0.000 0.000 0.299 22 F C 2.479 177.813 175.800 -0.777 0.000 1.090 22 F CA 1.079 58.780 58.000 -0.500 0.000 1.307 22 F CB -0.116 38.574 39.000 -0.517 0.000 1.019 22 F HN 0.479 nan 8.300 nan 0.000 0.489 23 Q N 0.437 120.031 119.800 -0.342 0.000 2.135 23 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 23 Q C 2.182 178.116 176.000 -0.110 0.000 0.981 23 Q CA 1.561 57.227 55.803 -0.228 0.000 0.856 23 Q CB -0.494 28.190 28.738 -0.089 0.000 0.902 23 Q HN 0.275 nan 8.270 nan 0.000 0.425 24 V N 0.359 120.199 119.914 -0.123 0.000 2.427 24 V HA -0.221 3.899 4.120 0.000 0.000 0.248 24 V C 1.922 178.013 176.094 -0.005 0.000 1.051 24 V CA 2.044 64.313 62.300 -0.052 0.000 1.048 24 V CB -0.482 31.295 31.823 -0.076 0.000 0.666 24 V HN 0.408 nan 8.190 nan 0.000 0.456 25 E N -0.975 119.200 120.200 -0.042 0.000 2.150 25 E HA -0.174 4.176 4.350 0.000 0.000 0.193 25 E C 2.111 178.859 176.600 0.246 0.000 0.985 25 E CA 1.312 57.755 56.400 0.071 0.000 0.814 25 E CB -0.173 29.570 29.700 0.072 0.000 0.752 25 E HN 0.741 nan 8.360 nan 0.000 0.466 26 Y N 0.138 120.496 120.300 0.097 0.000 2.263 26 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 26 Y C 2.584 178.515 175.900 0.052 0.000 1.130 26 Y CA -0.029 58.115 58.100 0.074 0.000 1.179 26 Y CB -0.051 38.452 38.460 0.071 0.000 0.998 26 Y HN 0.097 nan 8.280 nan 0.000 0.532 27 A N 0.902 123.847 122.820 0.207 0.000 1.948 27 A HA -0.267 4.053 4.320 0.000 0.000 0.220 27 A C 2.072 179.723 177.584 0.111 0.000 1.177 27 A CA 1.844 53.959 52.037 0.130 0.000 0.636 27 A CB -0.655 18.403 19.000 0.097 0.000 0.815 27 A HN 0.389 nan 8.150 nan 0.000 0.449 28 R N -0.530 120.039 120.500 0.115 0.000 2.152 28 R HA -0.083 4.257 4.340 0.000 0.000 0.232 28 R C 1.930 178.281 176.300 0.086 0.000 1.117 28 R CA 1.258 57.413 56.100 0.092 0.000 0.981 28 R CB -0.102 30.251 30.300 0.089 0.000 0.870 28 R HN 0.512 nan 8.270 nan 0.000 0.451 29 E N 0.130 120.394 120.200 0.105 0.000 2.150 29 E HA -0.115 4.236 4.350 0.000 0.000 0.193 29 E C 1.932 178.560 176.600 0.046 0.000 0.985 29 E CA 1.104 57.547 56.400 0.070 0.000 0.814 29 E CB -0.157 29.580 29.700 0.061 0.000 0.752 29 E HN 0.355 nan 8.360 nan 0.000 0.466 30 A N 1.155 124.008 122.820 0.054 0.000 1.940 30 A HA -0.163 4.157 4.320 0.000 0.000 0.219 30 A C 2.573 180.174 177.584 0.029 0.000 1.176 30 A CA 1.491 53.551 52.037 0.039 0.000 0.631 30 A CB -0.654 18.376 19.000 0.049 0.000 0.814 30 A HN 0.147 nan 8.150 nan 0.000 0.446 31 V N 0.025 119.960 119.914 0.035 0.000 2.407 31 V HA -0.267 3.854 4.120 0.000 0.000 0.248 31 V C 2.292 178.392 176.094 0.010 0.000 1.055 31 V CA 2.262 64.575 62.300 0.021 0.000 1.049 31 V CB -0.712 31.126 31.823 0.024 0.000 0.662 31 V HN 0.554 nan 8.190 nan 0.000 0.455 32 K N 0.221 120.630 120.400 0.015 0.000 2.280 32 K HA -0.116 4.204 4.320 0.000 0.000 0.202 32 K C 1.907 178.507 176.600 0.000 0.000 1.047 32 K CA 0.941 57.233 56.287 0.007 0.000 0.942 32 K CB -0.140 32.368 32.500 0.014 0.000 0.739 32 K HN 0.473 nan 8.250 nan 0.000 0.457 33 K N 0.593 120.994 120.400 0.001 0.000 2.459 33 K HA 0.027 4.348 4.320 0.000 0.000 0.193 33 K C 0.976 177.571 176.600 -0.008 0.000 1.030 33 K CA 0.110 56.394 56.287 -0.004 0.000 1.026 33 K CB 0.397 32.896 32.500 -0.002 0.000 0.809 33 K HN 0.092 nan 8.250 nan 0.000 0.504 34 G N 1.375 110.169 108.800 -0.010 0.000 2.507 34 G HA2 0.157 4.118 3.960 0.000 0.000 0.271 34 G HA3 0.157 4.118 3.960 0.000 0.000 0.271 34 G C -0.134 174.752 174.900 -0.024 0.000 1.189 34 G CA -0.573 44.517 45.100 -0.017 0.000 0.859 34 G HN 0.167 nan 8.290 nan 0.000 0.542 35 S N -0.129 115.554 115.700 -0.029 0.000 2.592 35 S HA 0.389 4.859 4.470 0.000 0.000 0.271 35 S C 0.487 175.061 174.600 -0.043 0.000 1.326 35 S CA -0.425 57.754 58.200 -0.034 0.000 1.024 35 S CB 0.926 64.105 63.200 -0.034 0.000 0.921 35 S HN 0.578 nan 8.310 nan 0.000 0.527 36 T N 2.252 116.778 114.554 -0.048 0.000 2.919 36 T HA 0.573 4.923 4.350 0.000 0.000 0.302 36 T C 0.205 174.864 174.700 -0.068 0.000 1.031 36 T CA 0.096 62.161 62.100 -0.058 0.000 1.127 36 T CB 0.609 69.441 68.868 -0.061 0.000 0.952 36 T HN 1.078 nan 8.240 nan 0.000 0.540 37 A N 2.315 125.089 122.820 -0.076 0.000 2.515 37 A HA 0.884 5.204 4.320 0.000 0.000 0.296 37 A C -1.209 176.319 177.584 -0.093 0.000 1.094 37 A CA -1.005 50.980 52.037 -0.085 0.000 0.718 37 A CB 1.247 20.195 19.000 -0.086 0.000 1.307 37 A HN 0.883 nan 8.150 nan 0.000 0.408 38 L N -1.785 119.382 121.223 -0.094 0.000 2.479 38 L HA 1.048 5.388 4.340 0.000 0.000 0.255 38 L C -0.190 176.634 176.870 -0.077 0.000 1.026 38 L CA -0.295 54.487 54.840 -0.097 0.000 0.842 38 L CB 1.686 43.687 42.059 -0.097 0.000 1.444 38 L HN 1.251 nan 8.230 nan 0.000 0.409 39 G N 1.083 109.839 108.800 -0.073 0.000 2.667 39 G HA2 0.746 4.706 3.960 0.000 0.000 0.298 39 G HA3 0.746 4.706 3.960 0.000 0.000 0.298 39 G C -1.344 173.543 174.900 -0.023 0.000 1.377 39 G CA -0.648 44.437 45.100 -0.024 0.000 0.964 39 G HN 1.085 nan 8.290 nan 0.000 0.493 40 M N 0.280 119.910 119.600 0.050 0.000 2.421 40 M HA 0.612 5.092 4.480 0.000 0.000 0.287 40 M C -1.202 175.210 176.300 0.186 0.000 1.183 40 M CA -1.049 54.297 55.300 0.078 0.000 0.916 40 M CB 2.502 35.184 32.600 0.137 0.000 1.701 40 M HN 0.215 nan 8.290 nan 0.000 0.470 41 K N 2.679 123.173 120.400 0.156 0.000 2.270 41 K HA 0.545 4.865 4.320 0.000 0.000 0.276 41 K C -0.992 175.785 176.600 0.295 0.000 1.023 41 K CA 0.032 56.395 56.287 0.127 0.000 0.955 41 K CB 0.706 33.246 32.500 0.068 0.000 0.975 41 K HN 0.650 nan 8.250 nan 0.000 0.471 42 F N -1.210 118.803 119.950 0.104 0.000 2.922 42 F HA 0.625 5.152 4.527 0.000 0.000 0.345 42 F C -0.667 175.161 175.800 0.046 0.000 1.209 42 F CA -1.636 56.411 58.000 0.078 0.000 1.018 42 F CB 0.199 39.238 39.000 0.065 0.000 1.472 42 F HN 0.395 nan 8.300 nan 0.000 0.521 43 A N 1.321 124.334 122.820 0.323 0.000 2.526 43 A HA 0.184 4.504 4.320 0.000 0.000 0.267 43 A C 0.267 177.842 177.584 -0.014 0.000 1.095 43 A CA 0.615 52.739 52.037 0.145 0.000 0.775 43 A CB -2.019 17.100 19.000 0.198 0.000 1.036 43 A HN 0.933 nan 8.150 nan 0.000 0.510 44 N N 0.212 118.838 118.700 -0.123 0.000 2.725 44 N HA -0.176 4.564 4.740 0.000 0.000 0.249 44 N C 0.269 175.575 175.510 -0.340 0.000 1.103 44 N CA 1.301 54.256 53.050 -0.159 0.000 0.707 44 N CB -0.807 37.652 38.487 -0.047 0.000 1.043 44 N HN 1.327 nan 8.380 nan 0.000 0.553 45 G N -1.919 106.455 108.800 -0.709 0.000 2.488 45 G HA2 0.639 4.599 3.960 0.000 0.000 0.301 45 G HA3 0.639 4.599 3.960 0.000 0.000 0.301 45 G C -1.837 172.446 174.900 -1.029 0.000 1.339 45 G CA -0.024 44.472 45.100 -1.006 0.000 0.803 45 G HN 0.449 nan 8.290 nan 0.000 0.482 46 V N -0.356 119.205 119.914 -0.588 0.000 3.048 46 V HA 0.808 4.928 4.120 0.000 0.000 0.303 46 V C -1.572 174.622 176.094 0.166 0.000 1.214 46 V CA -0.495 61.730 62.300 -0.126 0.000 0.984 46 V CB 1.904 33.699 31.823 -0.047 0.000 1.054 46 V HN 1.607 nan 8.190 nan 0.000 0.430 47 L N 4.249 125.631 121.223 0.265 0.000 2.359 47 L HA 0.881 5.221 4.340 0.000 0.000 0.256 47 L C -1.608 175.333 176.870 0.118 0.000 1.026 47 L CA -0.720 54.250 54.840 0.217 0.000 0.828 47 L CB 2.100 44.261 42.059 0.169 0.000 1.406 47 L HN 0.560 nan 8.230 nan 0.000 0.413 48 L N 1.899 123.159 121.223 0.062 0.000 2.408 48 L HA 0.682 5.022 4.340 0.000 0.000 0.268 48 L C -1.048 175.768 176.870 -0.090 0.000 0.986 48 L CA -0.462 54.376 54.840 -0.004 0.000 0.820 48 L CB 2.255 44.322 42.059 0.014 0.000 1.303 48 L HN 0.596 nan 8.230 nan 0.000 0.411 49 I N 1.460 121.967 120.570 -0.106 0.000 2.533 49 I HA 0.403 4.574 4.170 0.000 0.000 0.290 49 I C -0.482 175.570 176.117 -0.109 0.000 1.056 49 I CA -0.356 60.861 61.300 -0.138 0.000 1.057 49 I CB 2.287 40.191 38.000 -0.160 0.000 1.240 49 I HN 0.466 nan 8.210 nan 0.000 0.423 50 S N 3.847 119.486 115.700 -0.101 0.000 2.561 50 S HA 0.327 4.797 4.470 0.000 0.000 0.303 50 S C -0.927 173.628 174.600 -0.074 0.000 1.110 50 S CA -0.647 57.502 58.200 -0.085 0.000 1.034 50 S CB 1.241 64.394 63.200 -0.078 0.000 1.010 50 S HN 0.617 nan 8.310 nan 0.000 0.482 51 D N 2.979 123.338 120.400 -0.069 0.000 2.399 51 D HA 0.249 4.890 4.640 0.000 0.000 0.241 51 D C -0.553 175.719 176.300 -0.047 0.000 1.133 51 D CA 0.299 54.265 54.000 -0.057 0.000 0.890 51 D CB 0.594 41.361 40.800 -0.055 0.000 1.201 51 D HN 0.569 nan 8.370 nan 0.000 0.432 52 K N 2.035 122.413 120.400 -0.038 0.000 2.483 52 K HA 0.253 4.573 4.320 0.000 0.000 0.256 52 K C -0.512 176.073 176.600 -0.025 0.000 0.961 52 K CA -0.976 55.292 56.287 -0.031 0.000 0.873 52 K CB 1.255 33.739 32.500 -0.027 0.000 1.107 52 K HN 0.237 nan 8.250 nan 0.000 0.432 53 K N 1.772 122.158 120.400 -0.024 0.000 2.062 53 K HA 0.052 4.372 4.320 0.000 0.000 0.251 53 K C -0.242 176.349 176.600 -0.015 0.000 1.113 53 K CA -0.414 55.861 56.287 -0.019 0.000 1.096 53 K CB -0.424 32.065 32.500 -0.018 0.000 1.099 53 K HN 0.208 nan 8.250 nan 0.000 0.350 54 V N 3.688 123.593 119.914 -0.014 0.000 2.614 54 V HA 0.116 4.236 4.120 0.000 0.000 0.291 54 V C 0.773 176.862 176.094 -0.008 0.000 1.049 54 V CA -0.483 61.811 62.300 -0.010 0.000 1.038 54 V CB 0.436 32.254 31.823 -0.008 0.000 0.980 54 V HN 0.946 nan 8.190 nan 0.000 0.481 55 R N 1.390 121.886 120.500 -0.007 0.000 2.518 55 R HA 0.552 4.892 4.340 0.000 0.000 0.419 55 R C -0.152 176.145 176.300 -0.005 0.000 0.902 55 R CA 0.163 56.259 56.100 -0.007 0.000 1.146 55 R CB 0.544 30.840 30.300 -0.008 0.000 1.652 55 R HN 0.675 nan 8.270 nan 0.000 0.555 56 S N 0.475 116.173 115.700 -0.004 0.000 2.884 56 S HA 0.017 4.488 4.470 0.000 0.000 0.274 56 S C -0.200 174.398 174.600 -0.002 0.000 0.782 56 S CA -0.532 57.666 58.200 -0.003 0.000 0.854 56 S CB 0.315 63.513 63.200 -0.003 0.000 1.076 56 S HN 0.527 nan 8.310 nan 0.000 0.525 57 R N 3.444 123.943 120.500 -0.002 0.000 2.235 57 R HA 0.208 4.548 4.340 0.000 0.000 0.213 57 R C 1.504 177.804 176.300 -0.001 0.000 1.059 57 R CA 1.051 57.150 56.100 -0.001 0.000 0.997 57 R CB -0.490 29.809 30.300 -0.000 0.000 0.884 57 R HN 0.594 nan 8.270 nan 0.000 0.462 58 L N 0.931 122.153 121.223 -0.001 0.000 2.395 58 L HA 0.114 4.454 4.340 0.000 0.000 0.218 58 L C 1.053 177.922 176.870 -0.001 0.000 1.130 58 L CA 0.121 54.961 54.840 -0.001 0.000 0.826 58 L CB -0.219 41.840 42.059 -0.001 0.000 0.941 58 L HN 0.156 nan 8.230 nan 0.000 0.451 59 I N 0.514 121.083 120.570 -0.002 0.000 2.779 59 I HA -0.006 4.164 4.170 0.000 0.000 0.285 59 I C 0.742 176.858 176.117 -0.002 0.000 1.134 59 I CA 0.219 61.517 61.300 -0.002 0.000 1.398 59 I CB 0.656 38.654 38.000 -0.004 0.000 1.404 59 I HN 0.064 nan 8.210 nan 0.000 0.587 60 E N 5.094 125.293 120.200 -0.002 0.000 2.130 60 E HA 0.036 4.387 4.350 0.000 0.000 0.284 60 E C 0.638 177.237 176.600 -0.002 0.000 1.018 60 E CA -0.217 56.183 56.400 -0.001 0.000 0.817 60 E CB 1.517 31.216 29.700 -0.001 0.000 1.078 60 E HN 0.453 nan 8.360 nan 0.000 0.396 61 Q N 4.384 124.184 119.800 -0.001 0.000 1.994 61 Q HA -0.154 4.186 4.340 0.000 0.000 0.198 61 Q C 0.987 176.986 176.000 -0.002 0.000 0.976 61 Q CA 1.597 57.399 55.803 -0.002 0.000 0.828 61 Q CB 0.018 28.757 28.738 0.000 0.000 0.894 61 Q HN 0.463 nan 8.270 nan 0.000 0.432 62 N N 0.567 119.268 118.700 0.001 0.000 2.430 62 N HA -0.102 4.638 4.740 0.000 0.000 0.186 62 N C 1.237 176.746 175.510 -0.001 0.000 1.032 62 N CA 1.041 54.092 53.050 0.002 0.000 0.893 62 N CB -0.453 38.036 38.487 0.005 0.000 0.957 62 N HN 0.068 nan 8.380 nan 0.000 0.442 63 S N 0.192 115.890 115.700 -0.003 0.000 2.218 63 S HA 0.353 4.823 4.470 0.000 0.000 0.225 63 S C -0.022 174.573 174.600 -0.009 0.000 1.243 63 S CA -0.589 57.607 58.200 -0.006 0.000 1.057 63 S CB -0.235 62.962 63.200 -0.004 0.000 0.985 63 S HN 0.182 nan 8.310 nan 0.000 0.434 64 I N 2.379 122.943 120.570 -0.010 0.000 3.148 64 I HA 0.064 4.234 4.170 0.000 0.000 0.317 64 I C 0.233 176.339 176.117 -0.018 0.000 1.237 64 I CA 0.556 61.847 61.300 -0.014 0.000 1.423 64 I CB -1.393 36.600 38.000 -0.011 0.000 1.352 64 I HN 0.498 nan 8.210 nan 0.000 0.526 65 E N 5.042 125.227 120.200 -0.024 0.000 2.390 65 E HA 0.431 4.781 4.350 0.000 0.000 0.280 65 E C -0.686 175.889 176.600 -0.043 0.000 0.992 65 E CA -1.042 55.340 56.400 -0.031 0.000 0.790 65 E CB 1.473 31.157 29.700 -0.027 0.000 1.248 65 E HN 0.440 nan 8.360 nan 0.000 0.447 66 K N 1.023 121.392 120.400 -0.051 0.000 2.243 66 K HA 0.236 4.557 4.320 0.000 0.000 0.201 66 K C 0.803 177.352 176.600 -0.085 0.000 1.051 66 K CA 0.430 56.678 56.287 -0.066 0.000 0.970 66 K CB 0.083 32.544 32.500 -0.066 0.000 0.755 66 K HN 0.507 nan 8.250 nan 0.000 0.465 67 I N 2.861 123.379 120.570 -0.086 0.000 2.441 67 I HA 0.023 4.194 4.170 0.000 0.000 0.287 67 I C -0.008 176.041 176.117 -0.112 0.000 1.049 67 I CA 0.056 61.290 61.300 -0.109 0.000 1.381 67 I CB 0.749 38.687 38.000 -0.103 0.000 1.409 67 I HN 0.023 nan 8.210 nan 0.000 0.523 68 Q N 6.679 126.396 119.800 -0.138 0.000 2.323 68 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 68 Q C -0.837 175.071 176.000 -0.154 0.000 1.048 68 Q CA -0.826 54.905 55.803 -0.120 0.000 0.792 68 Q CB 3.110 31.792 28.738 -0.093 0.000 1.280 68 Q HN 0.580 nan 8.270 nan 0.000 0.441 69 L N 3.254 124.386 121.223 -0.151 0.000 2.410 69 L HA 0.090 4.430 4.340 0.000 0.000 0.273 69 L C 1.263 178.087 176.870 -0.076 0.000 1.152 69 L CA -0.183 54.555 54.840 -0.169 0.000 0.855 69 L CB 0.356 42.329 42.059 -0.143 0.000 1.129 69 L HN 0.568 nan 8.230 nan 0.000 0.463 70 I N 1.010 121.559 120.570 -0.034 0.000 2.628 70 I HA 0.015 4.185 4.170 0.000 0.000 0.255 70 I C 0.770 176.910 176.117 0.038 0.000 1.119 70 I CA 0.990 62.314 61.300 0.040 0.000 1.448 70 I CB -0.863 37.216 38.000 0.132 0.000 1.133 70 I HN 0.723 nan 8.210 nan 0.000 0.438 71 D N -1.240 119.188 120.400 0.046 0.000 3.158 71 D HA 0.074 4.714 4.640 0.000 0.000 0.314 71 D C 0.302 176.605 176.300 0.005 0.000 1.308 71 D CA -0.363 53.663 54.000 0.044 0.000 1.001 71 D CB 0.245 41.104 40.800 0.099 0.000 1.389 71 D HN -0.289 nan 8.370 nan 0.000 0.595 72 D N -1.527 118.833 120.400 -0.067 0.000 2.312 72 D HA -0.012 4.628 4.640 0.000 0.000 0.211 72 D C 0.524 176.633 176.300 -0.317 0.000 0.964 72 D CA 1.053 54.885 54.000 -0.281 0.000 0.877 72 D CB -0.003 40.455 40.800 -0.570 0.000 0.924 72 D HN 0.376 nan 8.370 nan 0.000 0.515 73 Y N -0.664 119.765 120.300 0.214 0.000 2.481 73 Y HA 0.293 4.843 4.550 0.000 0.000 0.247 73 Y C 0.068 176.179 175.900 0.351 0.000 1.151 73 Y CA -0.323 57.924 58.100 0.245 0.000 1.238 73 Y CB 1.177 39.711 38.460 0.123 0.000 1.179 73 Y HN -0.327 nan 8.280 nan 0.000 0.524 74 V N 0.235 120.403 119.914 0.423 0.000 2.777 74 V HA 0.836 4.956 4.120 0.000 0.000 0.306 74 V C -0.573 175.572 176.094 0.085 0.000 1.112 74 V CA -1.165 61.341 62.300 0.344 0.000 0.917 74 V CB 1.461 33.438 31.823 0.256 0.000 1.018 74 V HN 0.085 nan 8.190 nan 0.000 0.426 75 A N 3.044 125.862 122.820 -0.003 0.000 2.479 75 A HA 1.086 5.406 4.320 0.000 0.000 0.296 75 A C -0.586 176.950 177.584 -0.080 0.000 1.121 75 A CA -0.247 51.642 52.037 -0.247 0.000 0.743 75 A CB 2.134 20.674 19.000 -0.767 0.000 1.323 75 A HN 1.830 nan 8.150 nan 0.000 0.415 76 A N -0.121 122.584 122.820 -0.191 0.000 2.475 76 A HA 0.761 5.082 4.320 0.000 0.000 0.301 76 A C -0.623 176.801 177.584 -0.266 0.000 1.059 76 A CA -0.199 51.631 52.037 -0.346 0.000 0.710 76 A CB 1.292 19.916 19.000 -0.625 0.000 1.288 76 A HN 2.067 nan 8.150 nan 0.000 0.408 77 V N -0.398 119.360 119.914 -0.260 0.000 2.815 77 V HA 0.949 5.070 4.120 0.000 0.000 0.314 77 V C 0.091 176.063 176.094 -0.204 0.000 1.064 77 V CA -0.106 62.080 62.300 -0.189 0.000 0.952 77 V CB 1.243 32.985 31.823 -0.134 0.000 1.020 77 V HN 1.351 nan 8.190 nan 0.000 0.439 78 T N -0.617 113.847 114.554 -0.150 0.000 2.916 78 T HA 0.807 5.157 4.350 0.000 0.000 0.292 78 T C -0.452 174.198 174.700 -0.084 0.000 1.064 78 T CA -0.499 61.525 62.100 -0.127 0.000 1.011 78 T CB 1.837 70.636 68.868 -0.115 0.000 1.152 78 T HN 1.305 nan 8.240 nan 0.000 0.510 79 S N -0.155 115.507 115.700 -0.063 0.000 2.546 79 S HA 0.811 5.281 4.470 0.000 0.000 0.272 79 S C 0.019 174.607 174.600 -0.021 0.000 1.140 79 S CA 0.593 58.768 58.200 -0.041 0.000 0.920 79 S CB 0.796 63.971 63.200 -0.042 0.000 1.083 79 S HN 2.139 nan 8.310 nan 0.000 0.476 80 G N 2.892 111.685 108.800 -0.011 0.000 2.236 80 G HA2 0.021 3.981 3.960 0.000 0.000 0.231 80 G HA3 0.021 3.981 3.960 0.000 0.000 0.231 80 G C -1.436 173.470 174.900 0.009 0.000 1.334 80 G CA -0.671 44.433 45.100 0.006 0.000 1.137 80 G HN 0.954 nan 8.290 nan 0.000 0.482 81 L N 2.106 123.343 121.223 0.024 0.000 2.562 81 L HA 0.153 4.493 4.340 0.000 0.000 0.271 81 L C 2.383 179.267 176.870 0.023 0.000 1.167 81 L CA 0.128 54.984 54.840 0.027 0.000 0.917 81 L CB 0.896 42.981 42.059 0.042 0.000 1.187 81 L HN 0.711 nan 8.230 nan 0.000 0.482 82 V N 1.618 121.540 119.914 0.012 0.000 2.295 82 V HA -0.280 3.840 4.120 0.000 0.000 0.246 82 V C 2.331 178.434 176.094 0.016 0.000 1.049 82 V CA 1.761 64.065 62.300 0.006 0.000 1.024 82 V CB -1.090 30.733 31.823 -0.000 0.000 0.648 82 V HN 0.909 nan 8.190 nan 0.000 0.447 83 A N 0.714 123.549 122.820 0.025 0.000 1.877 83 A HA -0.244 4.076 4.320 0.000 0.000 0.216 83 A C 1.900 179.519 177.584 0.058 0.000 1.186 83 A CA 2.162 54.220 52.037 0.035 0.000 0.620 83 A CB -0.969 18.052 19.000 0.034 0.000 0.822 83 A HN 0.559 nan 8.150 nan 0.000 0.443 84 D N 0.111 120.558 120.400 0.079 0.000 2.116 84 D HA -0.108 4.532 4.640 0.000 0.000 0.193 84 D C 2.225 178.574 176.300 0.080 0.000 0.998 84 D CA 1.752 55.841 54.000 0.149 0.000 0.836 84 D CB -0.447 40.467 40.800 0.191 0.000 0.951 84 D HN 0.430 nan 8.370 nan 0.000 0.449 85 A N 0.527 123.364 122.820 0.029 0.000 1.908 85 A HA -0.230 4.090 4.320 0.000 0.000 0.218 85 A C 2.167 179.737 177.584 -0.024 0.000 1.181 85 A CA 1.817 53.840 52.037 -0.022 0.000 0.627 85 A CB -0.551 18.431 19.000 -0.029 0.000 0.818 85 A HN 0.149 nan 8.150 nan 0.000 0.445 86 R N -0.482 120.018 120.500 0.000 0.000 2.081 86 R HA -0.099 4.241 4.340 0.000 0.000 0.235 86 R C 1.945 178.256 176.300 0.018 0.000 1.131 86 R CA 1.782 57.885 56.100 0.005 0.000 0.960 86 R CB -0.395 29.913 30.300 0.013 0.000 0.856 86 R HN 0.316 nan 8.270 nan 0.000 0.436 87 V N 1.252 121.186 119.914 0.035 0.000 2.343 87 V HA -0.235 3.885 4.120 0.000 0.000 0.247 87 V C 2.320 178.427 176.094 0.022 0.000 1.051 87 V CA 1.573 63.906 62.300 0.056 0.000 1.036 87 V CB -0.322 31.567 31.823 0.109 0.000 0.654 87 V HN 0.353 nan 8.190 nan 0.000 0.451 88 L N -0.764 120.414 121.223 -0.074 0.000 2.109 88 L HA -0.100 4.240 4.340 0.000 0.000 0.207 88 L C 2.443 179.329 176.870 0.027 0.000 1.086 88 L CA 0.863 55.619 54.840 -0.140 0.000 0.760 88 L CB -0.447 41.438 42.059 -0.290 0.000 0.910 88 L HN 0.190 nan 8.230 nan 0.000 0.437 89 V N -0.122 119.799 119.914 0.011 0.000 2.343 89 V HA -0.291 3.829 4.120 0.000 0.000 0.247 89 V C 2.082 178.216 176.094 0.067 0.000 1.051 89 V CA 1.877 64.198 62.300 0.035 0.000 1.036 89 V CB -0.507 31.306 31.823 -0.017 0.000 0.654 89 V HN 0.443 nan 8.190 nan 0.000 0.451 90 D N -0.505 119.931 120.400 0.060 0.000 2.149 90 D HA -0.203 4.437 4.640 0.000 0.000 0.198 90 D C 1.878 178.224 176.300 0.077 0.000 0.990 90 D CA 1.363 55.398 54.000 0.057 0.000 0.839 90 D CB -0.341 40.491 40.800 0.054 0.000 0.948 90 D HN 0.488 nan 8.370 nan 0.000 0.460 91 F N 1.534 121.469 119.950 -0.025 0.000 2.134 91 F HA -0.128 4.399 4.527 0.000 0.000 0.299 91 F C 2.256 178.047 175.800 -0.016 0.000 1.097 91 F CA 1.438 59.420 58.000 -0.031 0.000 1.264 91 F CB -0.052 38.906 39.000 -0.071 0.000 1.001 91 F HN -0.063 nan 8.300 nan 0.000 0.479 92 A N 0.580 123.540 122.820 0.233 0.000 1.902 92 A HA -0.197 4.123 4.320 0.000 0.000 0.217 92 A C 2.301 179.906 177.584 0.035 0.000 1.181 92 A CA 1.802 53.940 52.037 0.169 0.000 0.623 92 A CB -0.703 18.476 19.000 0.299 0.000 0.818 92 A HN 0.450 nan 8.150 nan 0.000 0.443 93 R N -0.774 119.740 120.500 0.023 0.000 2.066 93 R HA 0.004 4.344 4.340 0.000 0.000 0.232 93 R C 2.053 178.318 176.300 -0.058 0.000 1.131 93 R CA 1.563 57.660 56.100 -0.005 0.000 0.955 93 R CB -0.450 29.851 30.300 0.001 0.000 0.851 93 R HN 0.559 nan 8.270 nan 0.000 0.432 94 I N 0.016 120.519 120.570 -0.112 0.000 2.226 94 I HA -0.302 3.868 4.170 0.000 0.000 0.245 94 I C 2.568 178.562 176.117 -0.206 0.000 1.100 94 I CA 1.171 62.377 61.300 -0.157 0.000 1.374 94 I CB -0.267 37.614 38.000 -0.199 0.000 1.057 94 I HN 0.159 nan 8.210 nan 0.000 0.413 95 S N 0.264 115.776 115.700 -0.312 0.000 2.368 95 S HA -0.197 4.273 4.470 0.000 0.000 0.225 95 S C 2.209 176.731 174.600 -0.130 0.000 1.030 95 S CA 1.440 59.467 58.200 -0.289 0.000 0.999 95 S CB -0.232 62.756 63.200 -0.353 0.000 0.844 95 S HN 0.486 nan 8.310 nan 0.000 0.459 96 A N 1.206 123.975 122.820 -0.084 0.000 1.877 96 A HA -0.127 4.194 4.320 0.000 0.000 0.216 96 A C 2.195 179.770 177.584 -0.016 0.000 1.186 96 A CA 1.548 53.568 52.037 -0.029 0.000 0.620 96 A CB -0.725 18.276 19.000 0.002 0.000 0.822 96 A HN 0.544 nan 8.150 nan 0.000 0.443 97 Q N -0.300 119.482 119.800 -0.030 0.000 2.167 97 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 97 Q C 2.112 178.092 176.000 -0.033 0.000 0.970 97 Q CA 1.643 57.432 55.803 -0.022 0.000 0.855 97 Q CB -0.466 28.256 28.738 -0.028 0.000 0.911 97 Q HN 0.835 nan 8.270 nan 0.000 0.438 98 Q N 0.417 120.182 119.800 -0.059 0.000 2.084 98 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 98 Q C 1.995 177.971 176.000 -0.039 0.000 0.978 98 Q CA 1.404 57.169 55.803 -0.064 0.000 0.844 98 Q CB -0.056 28.629 28.738 -0.089 0.000 0.898 98 Q HN 0.456 nan 8.270 nan 0.000 0.426 99 E N 0.943 121.145 120.200 0.004 0.000 2.106 99 E HA -0.175 4.175 4.350 0.000 0.000 0.192 99 E C 1.677 178.346 176.600 0.115 0.000 0.984 99 E CA 0.826 57.285 56.400 0.099 0.000 0.806 99 E CB 0.204 29.974 29.700 0.117 0.000 0.750 99 E HN 0.174 nan 8.360 nan 0.000 0.458 100 K N 0.004 120.440 120.400 0.060 0.000 2.057 100 K HA -0.108 4.212 4.320 0.000 0.000 0.207 100 K C 2.123 178.737 176.600 0.022 0.000 1.049 100 K CA 1.272 57.593 56.287 0.058 0.000 0.931 100 K CB 0.028 32.555 32.500 0.044 0.000 0.714 100 K HN 0.058 nan 8.250 nan 0.000 0.440 101 V N 1.099 121.003 119.914 -0.016 0.000 2.427 101 V HA -0.219 3.901 4.120 0.000 0.000 0.248 101 V C 2.078 178.113 176.094 -0.099 0.000 1.051 101 V CA 1.981 64.254 62.300 -0.046 0.000 1.048 101 V CB -0.472 31.321 31.823 -0.051 0.000 0.666 101 V HN 0.398 nan 8.190 nan 0.000 0.456 102 T N -0.932 113.514 114.554 -0.179 0.000 2.777 102 T HA -0.135 4.215 4.350 0.000 0.000 0.266 102 T C 1.479 175.890 174.700 -0.481 0.000 1.040 102 T CA 1.774 63.629 62.100 -0.409 0.000 1.141 102 T CB -0.225 68.231 68.868 -0.687 0.000 0.868 102 T HN 0.565 nan 8.240 nan 0.000 0.444 103 Y N -0.511 119.779 120.300 -0.016 0.000 2.453 103 Y HA 0.456 5.006 4.550 0.000 0.000 0.247 103 Y C 1.964 177.856 175.900 -0.013 0.000 1.124 103 Y CA -0.230 57.861 58.100 -0.015 0.000 1.243 103 Y CB 0.349 38.798 38.460 -0.018 0.000 1.213 103 Y HN 0.287 nan 8.280 nan 0.000 0.523 104 G N 0.559 109.422 108.800 0.105 0.000 2.253 104 G HA2 -0.265 3.696 3.960 0.000 0.000 0.251 104 G HA3 -0.265 3.696 3.960 0.000 0.000 0.251 104 G C 0.345 175.285 174.900 0.066 0.000 0.998 104 G CA 0.442 45.581 45.100 0.066 0.000 0.621 104 G HN 0.708 nan 8.290 nan 0.000 0.524 105 S N -1.687 114.067 115.700 0.091 0.000 2.636 105 S HA 0.682 5.152 4.470 0.000 0.000 0.268 105 S C -0.998 173.631 174.600 0.048 0.000 1.159 105 S CA -0.393 57.837 58.200 0.050 0.000 0.815 105 S CB 1.780 64.984 63.200 0.007 0.000 1.130 105 S HN 1.056 nan 8.310 nan 0.000 0.471 106 L N 2.821 124.052 121.223 0.013 0.000 2.417 106 L HA 0.442 4.782 4.340 0.000 0.000 0.258 106 L C 0.597 177.444 176.870 -0.040 0.000 1.088 106 L CA -0.471 54.368 54.840 -0.002 0.000 0.975 106 L CB 0.548 42.620 42.059 0.023 0.000 1.341 106 L HN 0.764 nan 8.230 nan 0.000 0.431 107 V N 1.952 121.822 119.914 -0.073 0.000 2.343 107 V HA -0.135 3.985 4.120 0.000 0.000 0.247 107 V C 0.945 177.003 176.094 -0.061 0.000 1.051 107 V CA 1.360 63.611 62.300 -0.080 0.000 1.036 107 V CB -0.442 31.313 31.823 -0.114 0.000 0.654 107 V HN 0.726 nan 8.190 nan 0.000 0.451 108 N N -0.671 117.989 118.700 -0.067 0.000 2.576 108 N HA 0.318 5.058 4.740 0.000 0.000 0.269 108 N C 0.432 175.908 175.510 -0.055 0.000 1.058 108 N CA -0.255 52.771 53.050 -0.041 0.000 0.860 108 N CB 1.385 39.841 38.487 -0.051 0.000 1.249 108 N HN 0.151 nan 8.380 nan 0.000 0.525 109 I N 1.458 122.019 120.570 -0.015 0.000 2.381 109 I HA -0.290 3.880 4.170 0.000 0.000 0.255 109 I C 2.123 178.077 176.117 -0.272 0.000 1.140 109 I CA 1.109 62.372 61.300 -0.061 0.000 1.404 109 I CB 0.115 38.166 38.000 0.086 0.000 1.075 109 I HN 0.653 nan 8.210 nan 0.000 0.433 110 E N 1.134 121.165 120.200 -0.282 0.000 2.130 110 E HA -0.273 4.077 4.350 0.000 0.000 0.196 110 E C 1.744 178.093 176.600 -0.418 0.000 0.998 110 E CA 1.869 57.923 56.400 -0.577 0.000 0.806 110 E CB 0.009 29.593 29.700 -0.194 0.000 0.738 110 E HN 0.595 nan 8.360 nan 0.000 0.459 111 N N 0.190 118.744 118.700 -0.244 0.000 2.171 111 N HA -0.137 4.603 4.740 0.000 0.000 0.184 111 N C 1.693 177.086 175.510 -0.196 0.000 1.021 111 N CA 0.765 53.706 53.050 -0.181 0.000 0.854 111 N CB -0.184 38.232 38.487 -0.119 0.000 0.994 111 N HN 0.089 nan 8.380 nan 0.000 0.426 112 L N 0.806 121.897 121.223 -0.221 0.000 2.013 112 L HA -0.140 4.200 4.340 0.000 0.000 0.212 112 L C 1.740 178.392 176.870 -0.362 0.000 1.073 112 L CA 1.534 56.231 54.840 -0.239 0.000 0.753 112 L CB -0.578 41.337 42.059 -0.240 0.000 0.890 112 L HN 0.013 nan 8.230 nan 0.000 0.432 113 V N -0.345 119.231 119.914 -0.562 0.000 2.358 113 V HA -0.288 3.832 4.120 0.000 0.000 0.246 113 V C 2.596 178.476 176.094 -0.357 0.000 1.047 113 V CA 2.043 63.935 62.300 -0.680 0.000 1.035 113 V CB -0.713 30.603 31.823 -0.846 0.000 0.658 113 V HN 0.463 nan 8.190 nan 0.000 0.452 114 K N -0.117 120.110 120.400 -0.289 0.000 2.074 114 K HA -0.199 4.121 4.320 0.000 0.000 0.209 114 K C 2.383 178.935 176.600 -0.079 0.000 1.048 114 K CA 1.575 57.771 56.287 -0.151 0.000 0.926 114 K CB -0.267 32.159 32.500 -0.123 0.000 0.713 114 K HN 0.415 nan 8.250 nan 0.000 0.444 115 R N 0.383 120.848 120.500 -0.059 0.000 2.096 115 R HA -0.093 4.247 4.340 0.000 0.000 0.235 115 R C 2.312 178.675 176.300 0.104 0.000 1.127 115 R CA 1.188 57.322 56.100 0.056 0.000 0.968 115 R CB -0.348 30.007 30.300 0.091 0.000 0.861 115 R HN 0.026 nan 8.270 nan 0.000 0.440 116 V N 0.898 120.836 119.914 0.040 0.000 2.358 116 V HA -0.187 3.933 4.120 0.000 0.000 0.246 116 V C 2.430 178.448 176.094 -0.127 0.000 1.047 116 V CA 1.862 64.139 62.300 -0.039 0.000 1.035 116 V CB -0.629 31.209 31.823 0.024 0.000 0.658 116 V HN 0.374 nan 8.190 nan 0.000 0.452 117 A N -0.144 122.632 122.820 -0.075 0.000 1.972 117 A HA -0.230 4.090 4.320 0.000 0.000 0.219 117 A C 1.957 179.520 177.584 -0.034 0.000 1.169 117 A CA 1.953 53.963 52.037 -0.045 0.000 0.635 117 A CB -0.518 18.466 19.000 -0.027 0.000 0.810 117 A HN 0.531 nan 8.150 nan 0.000 0.446 118 D N -1.007 119.375 120.400 -0.029 0.000 2.123 118 D HA -0.115 4.525 4.640 0.000 0.000 0.200 118 D C 2.074 178.375 176.300 0.002 0.000 0.976 118 D CA 1.565 55.571 54.000 0.009 0.000 0.831 118 D CB -0.355 40.464 40.800 0.031 0.000 0.974 118 D HN 0.511 nan 8.370 nan 0.000 0.469 119 Q N 0.281 120.016 119.800 -0.107 0.000 2.096 119 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 119 Q C 2.007 177.936 176.000 -0.119 0.000 0.982 119 Q CA 1.425 57.092 55.803 -0.226 0.000 0.850 119 Q CB -0.219 28.059 28.738 -0.767 0.000 0.901 119 Q HN 0.286 nan 8.270 nan 0.000 0.422 120 M N -0.544 118.983 119.600 -0.123 0.000 2.156 120 M HA -0.133 4.347 4.480 0.000 0.000 0.264 120 M C 2.267 178.653 176.300 0.143 0.000 1.067 120 M CA 1.507 56.826 55.300 0.031 0.000 1.131 120 M CB -0.307 32.274 32.600 -0.031 0.000 1.368 120 M HN 0.260 nan 8.290 nan 0.000 0.416 121 Q N 0.944 120.804 119.800 0.100 0.000 2.124 121 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 121 Q C 1.828 177.933 176.000 0.175 0.000 0.977 121 Q CA 1.683 57.553 55.803 0.111 0.000 0.850 121 Q CB -0.215 28.570 28.738 0.077 0.000 0.901 121 Q HN 0.587 nan 8.270 nan 0.000 0.429 122 Q N -0.677 119.272 119.800 0.249 0.000 2.112 122 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 122 Q C 1.354 177.598 176.000 0.406 0.000 0.987 122 Q CA 1.517 57.546 55.803 0.377 0.000 0.858 122 Q CB -0.129 28.838 28.738 0.382 0.000 0.905 122 Q HN 0.463 nan 8.270 nan 0.000 0.420 123 Y N -0.295 120.079 120.300 0.123 0.000 2.553 123 Y HA -0.044 4.506 4.550 0.000 0.000 0.303 123 Y C 1.861 177.776 175.900 0.024 0.000 1.194 123 Y CA 1.117 59.252 58.100 0.058 0.000 1.305 123 Y CB -0.058 38.386 38.460 -0.026 0.000 1.045 123 Y HN 0.154 nan 8.280 nan 0.000 0.514 124 T N -4.507 110.133 114.554 0.144 0.000 3.129 124 T HA 0.139 4.489 4.350 0.000 0.000 0.267 124 T C 1.157 175.816 174.700 -0.069 0.000 1.018 124 T CA 0.067 62.180 62.100 0.021 0.000 0.903 124 T CB 0.311 69.183 68.868 0.007 0.000 1.067 124 T HN 0.349 nan 8.240 nan 0.000 0.549 125 Q N -0.520 119.236 119.800 -0.073 0.000 2.279 125 Q HA 0.322 4.662 4.340 0.000 0.000 0.261 125 Q C -0.977 174.748 176.000 -0.458 0.000 0.796 125 Q CA -0.305 55.329 55.803 -0.281 0.000 0.971 125 Q CB 0.824 29.352 28.738 -0.350 0.000 1.179 125 Q HN 0.630 nan 8.270 nan 0.000 0.505 126 Y N 0.080 120.329 120.300 -0.085 0.000 2.331 126 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 126 Y C 0.781 176.609 175.900 -0.120 0.000 0.992 126 Y CA -0.712 57.328 58.100 -0.100 0.000 1.121 126 Y CB 1.544 39.931 38.460 -0.122 0.000 1.184 126 Y HN 0.051 nan 8.280 nan 0.000 0.469 127 G N 0.707 109.511 108.800 0.008 0.000 2.614 127 G HA2 0.379 4.339 3.960 0.000 0.000 0.239 127 G HA3 0.379 4.339 3.960 0.000 0.000 0.239 127 G C 0.889 175.774 174.900 -0.024 0.000 1.240 127 G CA 0.225 45.312 45.100 -0.021 0.000 0.842 127 G HN 1.239 nan 8.290 nan 0.000 0.584 128 G N -1.421 107.352 108.800 -0.046 0.000 2.213 128 G HA2 0.008 3.968 3.960 0.000 0.000 0.226 128 G HA3 0.008 3.968 3.960 0.000 0.000 0.226 128 G C 0.325 175.166 174.900 -0.099 0.000 0.992 128 G CA 0.728 45.792 45.100 -0.060 0.000 0.632 128 G HN 2.124 nan 8.290 nan 0.000 0.511 129 V N -1.661 118.174 119.914 -0.132 0.000 3.040 129 V HA 0.954 5.074 4.120 0.000 0.000 0.312 129 V C 0.016 176.053 176.094 -0.096 0.000 1.115 129 V CA -0.766 61.430 62.300 -0.174 0.000 0.998 129 V CB 1.664 33.216 31.823 -0.452 0.000 1.042 129 V HN 0.918 nan 8.190 nan 0.000 0.433 130 R N 1.481 121.948 120.500 -0.055 0.000 2.643 130 R HA 0.793 5.133 4.340 0.000 0.000 0.272 130 R C -2.815 173.486 176.300 0.001 0.000 0.995 130 R CA -1.812 54.276 56.100 -0.021 0.000 1.032 130 R CB 0.910 31.201 30.300 -0.014 0.000 1.126 130 R HN 0.484 nan 8.270 nan 0.000 0.505 131 P HA -0.009 nan 4.420 nan 0.000 0.271 131 P C -1.128 176.144 177.300 -0.045 0.000 1.233 131 P CA -0.109 63.015 63.100 0.040 0.000 0.789 131 P CB 0.204 31.947 31.700 0.072 0.000 0.951 132 Y N -0.310 120.005 120.300 0.026 0.000 2.442 132 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 132 Y C 1.831 177.734 175.900 0.005 0.000 1.129 132 Y CA 0.279 58.369 58.100 -0.016 0.000 1.365 132 Y CB 0.015 38.423 38.460 -0.087 0.000 1.233 132 Y HN 0.376 nan 8.280 nan 0.000 0.529 133 G N 3.312 112.199 108.800 0.144 0.000 3.458 133 G HA2 0.426 4.386 3.960 0.000 0.000 0.256 133 G HA3 0.426 4.386 3.960 0.000 0.000 0.256 133 G C -0.939 174.011 174.900 0.083 0.000 0.938 133 G CA -0.103 45.056 45.100 0.099 0.000 1.890 133 G HN 0.404 nan 8.290 nan 0.000 0.639 134 V N -0.170 119.796 119.914 0.085 0.000 2.888 134 V HA 0.560 4.680 4.120 0.000 0.000 0.309 134 V C -0.262 175.844 176.094 0.020 0.000 1.114 134 V CA -0.789 61.532 62.300 0.036 0.000 0.940 134 V CB 2.234 34.064 31.823 0.012 0.000 1.021 134 V HN 0.308 nan 8.190 nan 0.000 0.426 135 S N 3.444 119.143 115.700 -0.002 0.000 2.537 135 S HA 0.899 5.369 4.470 0.000 0.000 0.301 135 S C -0.950 173.618 174.600 -0.053 0.000 1.092 135 S CA -0.503 57.692 58.200 -0.007 0.000 1.048 135 S CB 1.528 64.728 63.200 -0.000 0.000 1.053 135 S HN 0.460 nan 8.310 nan 0.000 0.501 136 L N 2.230 123.421 121.223 -0.054 0.000 2.381 136 L HA 0.641 4.981 4.340 0.000 0.000 0.268 136 L C -0.824 175.972 176.870 -0.124 0.000 0.997 136 L CA -0.320 54.414 54.840 -0.178 0.000 0.818 136 L CB 1.329 43.194 42.059 -0.324 0.000 1.310 136 L HN 0.538 nan 8.230 nan 0.000 0.416 137 I N 1.817 122.268 120.570 -0.198 0.000 2.377 137 I HA 0.427 4.597 4.170 0.000 0.000 0.293 137 I C -1.028 174.964 176.117 -0.209 0.000 0.987 137 I CA -0.226 61.022 61.300 -0.085 0.000 1.185 137 I CB 1.222 39.183 38.000 -0.065 0.000 1.341 137 I HN 0.326 nan 8.210 nan 0.000 0.455 138 F N 4.598 124.627 119.950 0.132 0.000 2.458 138 F HA 0.741 5.268 4.527 0.000 0.000 0.336 138 F C 0.261 176.186 175.800 0.209 0.000 1.114 138 F CA -0.504 57.587 58.000 0.152 0.000 0.987 138 F CB 1.918 41.018 39.000 0.168 0.000 1.130 138 F HN 0.415 nan 8.300 nan 0.000 0.458 139 A N 2.186 125.225 122.820 0.364 0.000 2.455 139 A HA 0.937 5.257 4.320 0.000 0.000 0.300 139 A C -0.506 177.321 177.584 0.405 0.000 1.040 139 A CA -0.170 52.065 52.037 0.330 0.000 0.697 139 A CB 1.477 20.633 19.000 0.259 0.000 1.265 139 A HN 1.075 nan 8.150 nan 0.000 0.407 140 G N 0.356 109.340 108.800 0.306 0.000 2.488 140 G HA2 0.531 4.491 3.960 0.000 0.000 0.301 140 G HA3 0.531 4.491 3.960 0.000 0.000 0.301 140 G C -1.718 173.269 174.900 0.146 0.000 1.339 140 G CA -0.596 44.680 45.100 0.294 0.000 0.803 140 G HN 0.653 nan 8.290 nan 0.000 0.482 141 I N 1.816 122.464 120.570 0.130 0.000 2.441 141 I HA 0.513 4.683 4.170 0.000 0.000 0.295 141 I C -0.691 175.454 176.117 0.047 0.000 0.994 141 I CA -0.585 60.747 61.300 0.054 0.000 1.144 141 I CB 1.214 39.226 38.000 0.020 0.000 1.314 141 I HN 0.829 nan 8.210 nan 0.000 0.445 142 D N 3.718 124.127 120.400 0.015 0.000 2.837 142 D HA 0.210 4.850 4.640 0.000 0.000 0.294 142 D C 0.231 176.508 176.300 -0.038 0.000 1.158 142 D CA -0.481 53.510 54.000 -0.015 0.000 1.073 142 D CB 0.734 41.545 40.800 0.020 0.000 1.419 142 D HN 0.381 nan 8.370 nan 0.000 0.584 143 Q N -0.992 118.781 119.800 -0.044 0.000 2.364 143 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 143 Q C 1.539 177.520 176.000 -0.031 0.000 0.970 143 Q CA 0.702 56.477 55.803 -0.046 0.000 0.888 143 Q CB -0.101 28.606 28.738 -0.052 0.000 0.951 143 Q HN 0.438 nan 8.270 nan 0.000 0.469 144 I N -0.803 119.757 120.570 -0.016 0.000 2.500 144 I HA -0.022 4.148 4.170 0.000 0.000 0.252 144 I C 1.212 177.321 176.117 -0.014 0.000 1.142 144 I CA 1.145 62.439 61.300 -0.009 0.000 1.451 144 I CB 0.163 38.169 38.000 0.010 0.000 1.093 144 I HN 0.216 nan 8.210 nan 0.000 0.430 145 G N -0.902 107.889 108.800 -0.014 0.000 2.302 145 G HA2 0.077 4.037 3.960 0.000 0.000 0.264 145 G HA3 0.077 4.037 3.960 0.000 0.000 0.264 145 G C -3.054 171.833 174.900 -0.023 0.000 1.335 145 G CA -0.970 44.114 45.100 -0.027 0.000 0.982 145 G HN -0.225 nan 8.290 nan 0.000 0.473 146 P HA 0.511 nan 4.420 nan 0.000 0.281 146 P C -0.653 176.629 177.300 -0.031 0.000 1.252 146 P CA -0.124 62.943 63.100 -0.055 0.000 0.778 146 P CB 0.823 32.442 31.700 -0.135 0.000 0.895 147 R N 2.784 123.297 120.500 0.021 0.000 2.803 147 R HA 0.757 5.097 4.340 0.000 0.000 0.276 147 R C -1.099 175.214 176.300 0.023 0.000 0.978 147 R CA -1.123 54.984 56.100 0.012 0.000 0.939 147 R CB 1.430 31.854 30.300 0.208 0.000 1.179 147 R HN 0.378 nan 8.270 nan 0.000 0.472 148 L N 2.025 123.148 121.223 -0.168 0.000 2.528 148 L HA 0.536 4.877 4.340 0.000 0.000 0.267 148 L C -1.813 174.936 176.870 -0.201 0.000 0.961 148 L CA -0.279 54.540 54.840 -0.036 0.000 0.866 148 L CB 1.167 43.224 42.059 -0.004 0.000 1.248 148 L HN 0.507 nan 8.230 nan 0.000 0.404 149 F N 2.334 122.423 119.950 0.232 0.000 2.577 149 F HA 0.665 5.192 4.527 0.000 0.000 0.318 149 F C -0.147 175.831 175.800 0.297 0.000 1.065 149 F CA -0.520 57.644 58.000 0.272 0.000 0.929 149 F CB 1.965 41.090 39.000 0.207 0.000 1.237 149 F HN 0.599 nan 8.300 nan 0.000 0.468 150 D N -0.159 120.558 120.400 0.528 0.000 2.467 150 D HA 0.597 5.237 4.640 0.000 0.000 0.245 150 D C -1.358 175.145 176.300 0.339 0.000 1.038 150 D CA -0.817 53.389 54.000 0.343 0.000 1.038 150 D CB 1.824 42.717 40.800 0.156 0.000 1.278 150 D HN 0.671 nan 8.370 nan 0.000 0.564 151 C N 1.848 121.286 119.300 0.230 0.000 2.947 151 C HA 0.542 5.002 4.460 0.000 0.000 0.401 151 C C -1.780 173.277 174.990 0.112 0.000 1.019 151 C CA -0.448 58.681 59.018 0.186 0.000 1.230 151 C CB 0.255 28.145 27.740 0.250 0.000 1.644 151 C HN 0.810 nan 8.230 nan 0.000 0.523 152 D N 4.951 125.405 120.400 0.090 0.000 2.506 152 D HA 0.564 5.204 4.640 0.000 0.000 0.254 152 D C -2.212 174.124 176.300 0.061 0.000 1.089 152 D CA -1.647 52.393 54.000 0.068 0.000 1.050 152 D CB 0.857 41.699 40.800 0.070 0.000 1.221 152 D HN 0.222 nan 8.370 nan 0.000 0.589 153 P HA 0.002 nan 4.420 nan 0.000 0.221 153 P C 0.900 178.248 177.300 0.080 0.000 1.145 153 P CA 1.925 65.077 63.100 0.086 0.000 0.795 153 P CB -0.000 31.752 31.700 0.088 0.000 0.775 154 A N -0.958 121.898 122.820 0.059 0.000 2.169 154 A HA 0.386 4.706 4.320 0.000 0.000 0.212 154 A C 1.707 179.320 177.584 0.049 0.000 1.153 154 A CA 0.890 52.954 52.037 0.045 0.000 0.756 154 A CB -1.192 17.826 19.000 0.030 0.000 0.813 154 A HN 0.242 nan 8.150 nan 0.000 0.471 155 G N -1.154 107.677 108.800 0.051 0.000 2.136 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.242 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.242 155 G C 0.264 175.190 174.900 0.044 0.000 0.989 155 G CA 0.357 45.482 45.100 0.041 0.000 0.682 155 G HN 0.590 nan 8.290 nan 0.000 0.522 156 T N 0.926 115.514 114.554 0.056 0.000 2.851 156 T HA 0.578 4.928 4.350 0.000 0.000 0.298 156 T C 0.675 175.431 174.700 0.094 0.000 0.977 156 T CA 0.279 62.418 62.100 0.066 0.000 1.126 156 T CB 1.403 70.312 68.868 0.068 0.000 0.916 156 T HN 0.331 nan 8.240 nan 0.000 0.529 157 I N 3.518 124.145 120.570 0.094 0.000 2.530 157 I HA 0.451 4.621 4.170 0.000 0.000 0.297 157 I C -0.034 176.176 176.117 0.155 0.000 1.011 157 I CA -0.829 60.558 61.300 0.145 0.000 1.107 157 I CB 2.008 40.068 38.000 0.101 0.000 1.285 157 I HN 0.617 nan 8.210 nan 0.000 0.436 158 N N 2.935 121.772 118.700 0.228 0.000 2.331 158 N HA 0.269 5.009 4.740 0.000 0.000 0.280 158 N C -1.545 173.956 175.510 -0.014 0.000 1.155 158 N CA -0.833 52.224 53.050 0.012 0.000 0.822 158 N CB 2.349 40.693 38.487 -0.238 0.000 1.619 158 N HN 0.525 nan 8.380 nan 0.000 0.476 159 E N 1.240 121.265 120.200 -0.292 0.000 2.231 159 E HA 0.366 4.716 4.350 0.000 0.000 0.277 159 E C -1.329 174.921 176.600 -0.583 0.000 0.999 159 E CA -0.328 55.752 56.400 -0.535 0.000 0.827 159 E CB 0.858 30.173 29.700 -0.641 0.000 1.101 159 E HN 0.434 nan 8.360 nan 0.000 0.393 160 Y N 1.474 121.622 120.300 -0.252 0.000 2.605 160 Y HA 0.265 4.815 4.550 0.000 0.000 0.343 160 Y C 0.850 176.645 175.900 -0.175 0.000 1.036 160 Y CA -0.809 57.190 58.100 -0.169 0.000 1.065 160 Y CB 1.597 39.977 38.460 -0.133 0.000 1.288 160 Y HN 0.434 nan 8.280 nan 0.000 0.481 161 K N 1.038 121.447 120.400 0.014 0.000 2.166 161 K HA 0.464 4.784 4.320 0.000 0.000 0.201 161 K C -0.190 176.265 176.600 -0.242 0.000 1.052 161 K CA 0.905 57.149 56.287 -0.071 0.000 0.969 161 K CB 0.424 32.899 32.500 -0.042 0.000 0.761 161 K HN 0.584 nan 8.250 nan 0.000 0.459 162 A N 0.055 122.704 122.820 -0.285 0.000 2.574 162 A HA 0.606 4.926 4.320 0.000 0.000 0.297 162 A C -0.923 176.508 177.584 -0.255 0.000 1.062 162 A CA -0.532 51.313 52.037 -0.319 0.000 0.686 162 A CB 2.036 20.678 19.000 -0.597 0.000 1.285 162 A HN -0.049 nan 8.150 nan 0.000 0.403 163 T N -0.877 113.498 114.554 -0.298 0.000 2.718 163 T HA 0.806 5.156 4.350 0.000 0.000 0.306 163 T C -1.265 173.266 174.700 -0.282 0.000 1.485 163 T CA 0.458 62.290 62.100 -0.445 0.000 0.997 163 T CB 1.449 69.685 68.868 -1.054 0.000 1.504 163 T HN 2.393 nan 8.240 nan 0.000 0.497 164 A N 1.245 123.911 122.820 -0.256 0.000 2.569 164 A HA 0.966 5.286 4.320 0.000 0.000 0.290 164 A C -1.281 176.218 177.584 -0.141 0.000 1.136 164 A CA -0.783 51.157 52.037 -0.162 0.000 0.710 164 A CB 1.168 20.099 19.000 -0.114 0.000 1.303 164 A HN 1.288 nan 8.150 nan 0.000 0.413 165 I N -2.863 117.646 120.570 -0.101 0.000 2.994 165 I HA 0.911 5.082 4.170 0.000 0.000 0.306 165 I C 0.186 176.269 176.117 -0.057 0.000 1.195 165 I CA -0.265 60.991 61.300 -0.073 0.000 1.001 165 I CB 2.020 39.978 38.000 -0.070 0.000 1.244 165 I HN 2.113 nan 8.210 nan 0.000 0.437 166 G N 2.810 111.587 108.800 -0.039 0.000 2.526 166 G HA2 -0.153 3.807 3.960 0.000 0.000 0.250 166 G HA3 -0.153 3.807 3.960 0.000 0.000 0.250 166 G C 0.304 175.190 174.900 -0.024 0.000 1.289 166 G CA 0.016 45.098 45.100 -0.031 0.000 0.947 166 G HN 1.348 nan 8.290 nan 0.000 0.517 167 S N -0.711 114.976 115.700 -0.022 0.000 2.359 167 S HA 0.064 4.534 4.470 0.000 0.000 0.224 167 S C 2.363 176.952 174.600 -0.017 0.000 1.035 167 S CA 2.231 60.422 58.200 -0.015 0.000 1.018 167 S CB -0.598 62.593 63.200 -0.015 0.000 0.876 167 S HN 2.172 nan 8.310 nan 0.000 0.448 168 G N 1.210 109.994 108.800 -0.026 0.000 3.210 168 G HA2 0.095 4.055 3.960 0.000 0.000 0.220 168 G HA3 0.095 4.055 3.960 0.000 0.000 0.220 168 G C 0.995 175.878 174.900 -0.029 0.000 1.200 168 G CA -0.101 44.982 45.100 -0.028 0.000 0.834 168 G HN 0.486 nan 8.290 nan 0.000 0.524 169 K N 0.745 121.128 120.400 -0.028 0.000 2.034 169 K HA -0.182 4.138 4.320 0.000 0.000 0.214 169 K C 1.656 178.246 176.600 -0.017 0.000 1.051 169 K CA 1.904 58.171 56.287 -0.033 0.000 0.931 169 K CB -0.022 32.461 32.500 -0.029 0.000 0.715 169 K HN 0.178 nan 8.250 nan 0.000 0.446 170 D N -0.009 120.391 120.400 -0.002 0.000 2.117 170 D HA -0.103 4.537 4.640 0.000 0.000 0.198 170 D C 1.819 178.135 176.300 0.028 0.000 0.982 170 D CA 1.185 55.193 54.000 0.014 0.000 0.828 170 D CB -0.321 40.490 40.800 0.019 0.000 0.967 170 D HN 0.340 nan 8.370 nan 0.000 0.464 171 A N 0.956 123.791 122.820 0.024 0.000 1.859 171 A HA -0.186 4.134 4.320 0.000 0.000 0.217 171 A C 2.545 180.164 177.584 0.059 0.000 1.198 171 A CA 1.765 53.826 52.037 0.041 0.000 0.629 171 A CB -0.961 18.048 19.000 0.015 0.000 0.830 171 A HN 0.151 nan 8.150 nan 0.000 0.446 172 V N -0.402 119.518 119.914 0.009 0.000 2.407 172 V HA -0.214 3.906 4.120 0.000 0.000 0.248 172 V C 2.518 178.644 176.094 0.055 0.000 1.055 172 V CA 1.911 64.209 62.300 -0.004 0.000 1.049 172 V CB -0.697 31.090 31.823 -0.061 0.000 0.662 172 V HN 0.378 nan 8.190 nan 0.000 0.455 173 V N 0.819 120.753 119.914 0.033 0.000 2.379 173 V HA -0.170 3.950 4.120 0.000 0.000 0.245 173 V C 2.618 178.756 176.094 0.074 0.000 1.044 173 V CA 2.018 64.336 62.300 0.030 0.000 1.036 173 V CB -0.572 31.251 31.823 -0.000 0.000 0.664 173 V HN 0.740 nan 8.190 nan 0.000 0.453 174 S N 0.272 116.023 115.700 0.086 0.000 2.383 174 S HA -0.218 4.252 4.470 0.000 0.000 0.227 174 S C 1.941 176.612 174.600 0.118 0.000 1.026 174 S CA 1.459 59.709 58.200 0.084 0.000 0.981 174 S CB -0.808 62.434 63.200 0.069 0.000 0.818 174 S HN 0.489 nan 8.310 nan 0.000 0.472 175 F N 2.498 122.456 119.950 0.014 0.000 2.126 175 F HA 0.027 4.554 4.527 0.000 0.000 0.299 175 F C 1.908 177.732 175.800 0.040 0.000 1.096 175 F CA 1.213 59.227 58.000 0.023 0.000 1.255 175 F CB -0.381 38.629 39.000 0.017 0.000 0.997 175 F HN 0.124 nan 8.300 nan 0.000 0.479 176 L N -0.329 121.100 121.223 0.342 0.000 2.156 176 L HA -0.139 4.201 4.340 0.000 0.000 0.208 176 L C 2.335 179.293 176.870 0.147 0.000 1.095 176 L CA 1.205 56.200 54.840 0.259 0.000 0.770 176 L CB -0.620 41.532 42.059 0.155 0.000 0.914 176 L HN 0.128 nan 8.230 nan 0.000 0.439 177 E N -0.023 120.231 120.200 0.089 0.000 2.118 177 E HA -0.213 4.137 4.350 0.000 0.000 0.195 177 E C 2.345 178.965 176.600 0.033 0.000 0.992 177 E CA 1.167 57.605 56.400 0.063 0.000 0.804 177 E CB 0.174 29.902 29.700 0.046 0.000 0.741 177 E HN 0.325 nan 8.360 nan 0.000 0.458 178 R N -0.022 120.459 120.500 -0.031 0.000 2.052 178 R HA -0.047 4.293 4.340 0.000 0.000 0.226 178 R C 1.898 178.132 176.300 -0.110 0.000 1.145 178 R CA 1.171 57.212 56.100 -0.099 0.000 0.952 178 R CB -0.014 30.166 30.300 -0.201 0.000 0.847 178 R HN 0.095 nan 8.270 nan 0.000 0.431 179 E N -0.138 119.957 120.200 -0.175 0.000 2.447 179 E HA -0.039 4.311 4.350 0.000 0.000 0.195 179 E C -0.098 176.523 176.600 0.036 0.000 1.028 179 E CA 0.031 56.349 56.400 -0.137 0.000 0.876 179 E CB -0.089 29.437 29.700 -0.290 0.000 0.885 179 E HN 0.226 nan 8.360 nan 0.000 0.500 180 Y N 2.284 122.585 120.300 0.002 0.000 2.442 180 Y HA 0.149 4.699 4.550 0.000 0.000 0.330 180 Y C -0.022 175.898 175.900 0.033 0.000 1.129 180 Y CA 0.203 58.331 58.100 0.047 0.000 1.365 180 Y CB 0.462 38.961 38.460 0.065 0.000 1.233 180 Y HN -0.325 nan 8.280 nan 0.000 0.529 181 K N 5.120 125.062 120.400 -0.764 0.000 2.375 181 K HA 0.268 4.588 4.320 0.000 0.000 0.249 181 K C -0.927 175.113 176.600 -0.933 0.000 0.942 181 K CA -0.924 54.988 56.287 -0.624 0.000 0.806 181 K CB 1.725 34.062 32.500 -0.272 0.000 1.227 181 K HN 0.708 nan 8.250 nan 0.000 0.430 182 E N 1.796 121.706 120.200 -0.482 0.000 2.390 182 E HA 0.041 4.391 4.350 0.000 0.000 0.261 182 E C -0.267 176.274 176.600 -0.099 0.000 1.076 182 E CA -0.220 56.057 56.400 -0.204 0.000 0.905 182 E CB 0.326 30.017 29.700 -0.016 0.000 0.984 182 E HN 0.532 nan 8.360 nan 0.000 0.427 183 N N 0.380 119.083 118.700 0.005 0.000 2.776 183 N HA -0.188 4.552 4.740 0.000 0.000 0.250 183 N C -0.547 175.003 175.510 0.066 0.000 1.112 183 N CA 0.592 53.672 53.050 0.050 0.000 0.733 183 N CB -1.615 36.885 38.487 0.022 0.000 1.097 183 N HN 0.441 nan 8.380 nan 0.000 0.558 184 L N 0.960 122.221 121.223 0.062 0.000 2.483 184 L HA 0.175 4.515 4.340 0.000 0.000 0.276 184 L C -1.392 175.548 176.870 0.116 0.000 1.213 184 L CA -1.085 53.787 54.840 0.053 0.000 0.843 184 L CB -0.080 41.987 42.059 0.014 0.000 1.107 184 L HN -0.123 nan 8.230 nan 0.000 0.487 185 P HA -0.025 nan 4.420 nan 0.000 0.271 185 P C 0.375 177.590 177.300 -0.142 0.000 1.233 185 P CA -0.247 62.878 63.100 0.041 0.000 0.789 185 P CB 0.569 32.284 31.700 0.026 0.000 0.951 186 E N 1.323 121.343 120.200 -0.300 0.000 2.038 186 E HA -0.257 4.093 4.350 0.000 0.000 0.195 186 E C 1.444 177.841 176.600 -0.339 0.000 1.000 186 E CA 1.525 57.471 56.400 -0.757 0.000 0.803 186 E CB -0.143 29.261 29.700 -0.495 0.000 0.750 186 E HN 0.302 nan 8.360 nan 0.000 0.448 187 K N 0.160 120.520 120.400 -0.067 0.000 2.103 187 K HA -0.189 4.131 4.320 0.000 0.000 0.207 187 K C 2.179 178.855 176.600 0.128 0.000 1.048 187 K CA 1.609 57.981 56.287 0.143 0.000 0.930 187 K CB -0.113 32.492 32.500 0.174 0.000 0.716 187 K HN 0.264 nan 8.250 nan 0.000 0.444 188 E N 0.466 120.684 120.200 0.030 0.000 2.106 188 E HA -0.136 4.214 4.350 0.000 0.000 0.192 188 E C 2.058 178.661 176.600 0.005 0.000 0.984 188 E CA 0.839 57.260 56.400 0.035 0.000 0.806 188 E CB -0.060 29.650 29.700 0.017 0.000 0.750 188 E HN 0.309 nan 8.360 nan 0.000 0.458 189 A N 0.910 123.684 122.820 -0.077 0.000 1.883 189 A HA -0.178 4.142 4.320 0.000 0.000 0.217 189 A C 2.492 180.018 177.584 -0.097 0.000 1.186 189 A CA 1.381 53.375 52.037 -0.071 0.000 0.624 189 A CB -0.772 18.118 19.000 -0.184 0.000 0.822 189 A HN 0.127 nan 8.150 nan 0.000 0.444 190 V N -0.406 119.386 119.914 -0.203 0.000 2.343 190 V HA -0.239 3.881 4.120 0.000 0.000 0.247 190 V C 2.725 178.689 176.094 -0.217 0.000 1.051 190 V CA 2.494 64.591 62.300 -0.339 0.000 1.036 190 V CB -1.350 30.059 31.823 -0.691 0.000 0.654 190 V HN 0.605 nan 8.190 nan 0.000 0.451 191 T N 0.408 114.961 114.554 -0.002 0.000 2.708 191 T HA -0.175 4.175 4.350 0.000 0.000 0.266 191 T C 1.916 176.658 174.700 0.070 0.000 1.037 191 T CA 1.778 63.957 62.100 0.131 0.000 1.146 191 T CB -0.373 68.616 68.868 0.201 0.000 0.865 191 T HN 0.285 nan 8.240 nan 0.000 0.435 192 L N 1.448 122.718 121.223 0.078 0.000 2.043 192 L HA 0.007 4.347 4.340 0.000 0.000 0.212 192 L C 2.500 179.409 176.870 0.065 0.000 1.075 192 L CA 2.109 57.029 54.840 0.133 0.000 0.752 192 L CB -1.238 40.920 42.059 0.165 0.000 0.891 192 L HN 0.305 nan 8.230 nan 0.000 0.432 193 G N -0.334 108.463 108.800 -0.006 0.000 2.421 193 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 193 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 193 G C 1.539 176.357 174.900 -0.137 0.000 1.171 193 G CA 0.853 45.909 45.100 -0.073 0.000 0.775 193 G HN 0.363 nan 8.290 nan 0.000 0.543 194 I N 0.928 121.424 120.570 -0.123 0.000 2.226 194 I HA -0.115 4.055 4.170 0.000 0.000 0.245 194 I C 2.635 178.666 176.117 -0.142 0.000 1.100 194 I CA 1.227 62.460 61.300 -0.111 0.000 1.374 194 I CB -0.871 37.104 38.000 -0.041 0.000 1.057 194 I HN 0.203 nan 8.210 nan 0.000 0.413 195 K N 0.768 121.086 120.400 -0.137 0.000 2.032 195 K HA -0.180 4.140 4.320 0.000 0.000 0.209 195 K C 2.210 178.404 176.600 -0.677 0.000 1.048 195 K CA 1.775 57.924 56.287 -0.229 0.000 0.927 195 K CB -0.186 32.308 32.500 -0.010 0.000 0.712 195 K HN 0.301 nan 8.250 nan 0.000 0.441 196 A N 1.310 123.595 122.820 -0.893 0.000 1.908 196 A HA -0.179 4.141 4.320 0.000 0.000 0.218 196 A C 2.075 179.326 177.584 -0.553 0.000 1.181 196 A CA 1.237 52.577 52.037 -1.163 0.000 0.627 196 A CB -0.535 18.162 19.000 -0.506 0.000 0.818 196 A HN 0.225 nan 8.150 nan 0.000 0.445 197 L N -0.176 120.848 121.223 -0.333 0.000 2.017 197 L HA -0.127 4.213 4.340 0.000 0.000 0.208 197 L C 2.274 179.037 176.870 -0.179 0.000 1.073 197 L CA 2.225 56.943 54.840 -0.204 0.000 0.745 197 L CB -0.631 41.337 42.059 -0.151 0.000 0.894 197 L HN 0.352 nan 8.230 nan 0.000 0.432 198 K N -0.697 119.593 120.400 -0.183 0.000 2.074 198 K HA -0.197 4.123 4.320 0.000 0.000 0.209 198 K C 2.098 178.626 176.600 -0.120 0.000 1.048 198 K CA 1.737 57.949 56.287 -0.125 0.000 0.926 198 K CB -0.411 32.031 32.500 -0.097 0.000 0.713 198 K HN 0.561 nan 8.250 nan 0.000 0.444 199 S N 0.384 115.965 115.700 -0.199 0.000 2.537 199 S HA -0.107 4.364 4.470 0.000 0.000 0.240 199 S C 1.733 176.302 174.600 -0.051 0.000 0.981 199 S CA 1.493 59.630 58.200 -0.105 0.000 0.948 199 S CB -0.215 62.911 63.200 -0.124 0.000 0.759 199 S HN 0.311 nan 8.310 nan 0.000 0.531 200 S N 0.121 115.775 115.700 -0.077 0.000 2.511 200 S HA 0.372 4.842 4.470 0.000 0.000 0.214 200 S C 0.450 175.031 174.600 -0.032 0.000 0.997 200 S CA -0.696 57.478 58.200 -0.044 0.000 0.908 200 S CB -0.496 62.670 63.200 -0.056 0.000 0.803 200 S HN 0.480 nan 8.310 nan 0.000 0.504 201 L N 2.602 123.803 121.223 -0.037 0.000 2.436 201 L HA 0.324 4.664 4.340 0.000 0.000 0.265 201 L C 0.202 177.064 176.870 -0.013 0.000 1.168 201 L CA -0.673 54.151 54.840 -0.025 0.000 0.815 201 L CB 0.386 42.428 42.059 -0.028 0.000 1.109 201 L HN 0.190 nan 8.230 nan 0.000 0.462 202 E N 2.143 122.337 120.200 -0.009 0.000 2.415 202 E HA 0.014 4.364 4.350 0.000 0.000 0.260 202 E C -0.267 176.332 176.600 -0.002 0.000 1.016 202 E CA -0.207 56.191 56.400 -0.003 0.000 0.924 202 E CB 0.023 29.721 29.700 -0.004 0.000 0.961 202 E HN 0.402 nan 8.360 nan 0.000 0.459 203 E N 0.937 121.139 120.200 0.002 0.000 2.422 203 E HA 0.284 4.634 4.350 0.000 0.000 0.260 203 E C 0.909 177.510 176.600 0.002 0.000 1.108 203 E CA -0.048 56.354 56.400 0.004 0.000 0.943 203 E CB 0.169 29.875 29.700 0.009 0.000 0.961 203 E HN 0.604 nan 8.360 nan 0.000 0.443 204 G N 0.485 109.287 108.800 0.002 0.000 2.295 204 G HA2 -0.334 3.627 3.960 0.000 0.000 0.287 204 G HA3 -0.334 3.627 3.960 0.000 0.000 0.287 204 G C -0.332 174.567 174.900 -0.001 0.000 1.055 204 G CA 0.511 45.612 45.100 0.001 0.000 0.922 204 G HN 0.683 nan 8.290 nan 0.000 0.503 205 E N -0.548 119.651 120.200 -0.003 0.000 2.287 205 E HA 0.396 4.746 4.350 0.000 0.000 0.274 205 E C -0.609 175.986 176.600 -0.008 0.000 0.896 205 E CA -0.658 55.738 56.400 -0.006 0.000 0.788 205 E CB 1.204 30.899 29.700 -0.008 0.000 1.244 205 E HN 0.326 nan 8.360 nan 0.000 0.408 206 E N 3.464 123.660 120.200 -0.007 0.000 2.249 206 E HA 0.245 4.595 4.350 0.000 0.000 0.280 206 E C -0.890 175.704 176.600 -0.010 0.000 1.016 206 E CA -0.791 55.605 56.400 -0.006 0.000 0.830 206 E CB 0.936 30.635 29.700 -0.002 0.000 1.081 206 E HN 0.341 nan 8.360 nan 0.000 0.395 207 L N 4.551 125.766 121.223 -0.013 0.000 2.369 207 L HA 0.209 4.549 4.340 0.000 0.000 0.279 207 L C -0.357 176.508 176.870 -0.009 0.000 1.108 207 L CA 0.465 55.294 54.840 -0.018 0.000 0.852 207 L CB 0.166 42.210 42.059 -0.026 0.000 1.169 207 L HN 0.478 nan 8.230 nan 0.000 0.452 208 K N 3.563 123.957 120.400 -0.010 0.000 2.117 208 K HA 0.572 4.892 4.320 0.000 0.000 0.240 208 K C -0.035 176.564 176.600 -0.002 0.000 1.031 208 K CA -0.365 55.920 56.287 -0.003 0.000 0.909 208 K CB 0.594 33.092 32.500 -0.004 0.000 1.097 208 K HN 0.780 nan 8.250 nan 0.000 0.492 209 A N 3.178 126.001 122.820 0.006 0.000 2.526 209 A HA 0.097 4.417 4.320 0.000 0.000 0.267 209 A C -1.991 175.590 177.584 -0.005 0.000 1.095 209 A CA -0.696 51.348 52.037 0.011 0.000 0.775 209 A CB -0.799 18.215 19.000 0.023 0.000 1.036 209 A HN 0.349 nan 8.150 nan 0.000 0.510 210 P HA 0.309 nan 4.420 nan 0.000 0.281 210 P C -0.511 176.761 177.300 -0.046 0.000 1.281 210 P CA -0.570 62.504 63.100 -0.043 0.000 0.811 210 P CB 0.824 32.483 31.700 -0.068 0.000 1.154 211 E N 0.096 120.259 120.200 -0.061 0.000 2.301 211 E HA 0.493 4.843 4.350 0.000 0.000 0.275 211 E C -0.348 176.179 176.600 -0.122 0.000 1.030 211 E CA -0.420 55.942 56.400 -0.064 0.000 0.852 211 E CB 0.729 30.395 29.700 -0.057 0.000 1.060 211 E HN 0.348 nan 8.360 nan 0.000 0.401 212 I N 1.508 121.985 120.570 -0.155 0.000 2.569 212 I HA 0.550 4.720 4.170 0.000 0.000 0.290 212 I C -0.800 175.172 176.117 -0.242 0.000 1.088 212 I CA -0.826 60.272 61.300 -0.337 0.000 1.047 212 I CB 2.014 39.570 38.000 -0.741 0.000 1.237 212 I HN 0.498 nan 8.210 nan 0.000 0.421 213 A N 4.056 126.793 122.820 -0.138 0.000 2.449 213 A HA 0.909 5.229 4.320 0.000 0.000 0.302 213 A C -0.673 177.038 177.584 0.211 0.000 1.048 213 A CA -0.493 51.617 52.037 0.122 0.000 0.708 213 A CB 2.012 21.114 19.000 0.170 0.000 1.274 213 A HN 0.744 nan 8.150 nan 0.000 0.410 214 S N 0.973 116.862 115.700 0.315 0.000 2.588 214 S HA 0.852 5.322 4.470 0.000 0.000 0.275 214 S C -0.945 173.605 174.600 -0.084 0.000 1.130 214 S CA -0.562 57.758 58.200 0.200 0.000 0.855 214 S CB 1.466 64.854 63.200 0.313 0.000 1.116 214 S HN 1.536 nan 8.310 nan 0.000 0.472 215 I N 1.756 122.177 120.570 -0.248 0.000 2.692 215 I HA 0.622 4.792 4.170 0.000 0.000 0.293 215 I C -1.189 174.833 176.117 -0.157 0.000 1.200 215 I CA -0.271 60.810 61.300 -0.365 0.000 1.036 215 I CB 2.290 39.743 38.000 -0.911 0.000 1.258 215 I HN 1.087 nan 8.210 nan 0.000 0.421 216 T N 3.441 117.958 114.554 -0.061 0.000 2.908 216 T HA 0.576 4.926 4.350 0.000 0.000 0.290 216 T C -0.257 174.422 174.700 -0.035 0.000 1.034 216 T CA -0.745 61.324 62.100 -0.052 0.000 1.010 216 T CB 1.728 70.633 68.868 0.063 0.000 1.068 216 T HN 0.302 nan 8.240 nan 0.000 0.481 217 V N 2.085 121.967 119.914 -0.053 0.000 2.752 217 V HA 0.328 4.448 4.120 0.000 0.000 0.306 217 V C 1.841 177.939 176.094 0.007 0.000 1.099 217 V CA 1.511 63.795 62.300 -0.027 0.000 1.240 217 V CB -0.197 31.604 31.823 -0.037 0.000 0.887 217 V HN 1.581 nan 8.190 nan 0.000 0.499 218 G N 3.374 112.185 108.800 0.019 0.000 2.153 218 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 218 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 218 G C 0.066 175.019 174.900 0.088 0.000 0.994 218 G CA 0.333 45.457 45.100 0.041 0.000 0.698 218 G HN 0.711 nan 8.290 nan 0.000 0.521 219 N N -0.797 117.975 118.700 0.120 0.000 2.571 219 N HA 0.436 5.177 4.740 0.000 0.000 0.273 219 N C -0.376 175.239 175.510 0.174 0.000 1.340 219 N CA -0.816 52.311 53.050 0.129 0.000 0.789 219 N CB 1.370 39.896 38.487 0.066 0.000 1.514 219 N HN 0.161 nan 8.380 nan 0.000 0.499 220 K N 0.234 120.670 120.400 0.059 0.000 2.090 220 K HA 0.296 4.616 4.320 0.000 0.000 0.249 220 K C -0.530 176.062 176.600 -0.013 0.000 0.995 220 K CA -0.436 55.797 56.287 -0.089 0.000 0.914 220 K CB 0.737 33.143 32.500 -0.158 0.000 1.057 220 K HN 0.394 nan 8.250 nan 0.000 0.462 221 Y N 1.520 121.783 120.300 -0.061 0.000 2.578 221 Y HA -0.073 4.477 4.550 0.000 0.000 0.339 221 Y C 0.720 176.637 175.900 0.029 0.000 1.231 221 Y CA 0.544 58.652 58.100 0.014 0.000 1.461 221 Y CB 0.580 39.041 38.460 0.002 0.000 1.323 221 Y HN 0.464 nan 8.280 nan 0.000 0.590 222 R N 3.858 124.519 120.500 0.268 0.000 2.621 222 R HA 0.562 4.902 4.340 0.000 0.000 0.292 222 R C -1.976 174.501 176.300 0.294 0.000 0.969 222 R CA -0.835 55.395 56.100 0.217 0.000 0.887 222 R CB 1.193 31.578 30.300 0.142 0.000 1.180 222 R HN 0.434 nan 8.270 nan 0.000 0.450 223 I N 3.879 124.578 120.570 0.215 0.000 2.315 223 I HA 0.216 4.386 4.170 0.000 0.000 0.291 223 I C -0.233 176.045 176.117 0.269 0.000 1.006 223 I CA -0.967 60.461 61.300 0.213 0.000 1.265 223 I CB 0.370 38.435 38.000 0.108 0.000 1.387 223 I HN 0.584 nan 8.210 nan 0.000 0.475 224 Y N 5.076 125.401 120.300 0.042 0.000 2.511 224 Y HA 0.017 4.567 4.550 0.000 0.000 0.332 224 Y C 1.247 177.166 175.900 0.032 0.000 1.177 224 Y CA -0.605 57.519 58.100 0.039 0.000 1.422 224 Y CB 0.079 38.555 38.460 0.026 0.000 1.271 224 Y HN 0.548 nan 8.280 nan 0.000 0.550 225 D N 2.094 122.583 120.400 0.147 0.000 2.329 225 D HA 0.048 4.688 4.640 0.000 0.000 0.246 225 D C 0.248 176.613 176.300 0.108 0.000 1.111 225 D CA -0.390 53.668 54.000 0.097 0.000 0.941 225 D CB 1.129 41.961 40.800 0.053 0.000 1.169 225 D HN 0.516 nan 8.370 nan 0.000 0.441 226 Q N 1.271 121.117 119.800 0.077 0.000 2.118 226 Q HA -0.262 4.078 4.340 0.000 0.000 0.211 226 Q C 1.820 177.869 176.000 0.082 0.000 0.998 226 Q CA 2.154 58.000 55.803 0.072 0.000 0.872 226 Q CB -0.468 28.297 28.738 0.045 0.000 0.925 226 Q HN 0.658 nan 8.270 nan 0.000 0.414 227 E N 0.332 120.570 120.200 0.064 0.000 2.150 227 E HA -0.168 4.183 4.350 0.000 0.000 0.193 227 E C 1.909 178.554 176.600 0.075 0.000 0.985 227 E CA 0.888 57.321 56.400 0.055 0.000 0.814 227 E CB -0.011 29.707 29.700 0.029 0.000 0.752 227 E HN 0.470 nan 8.360 nan 0.000 0.466 228 E N -0.063 120.193 120.200 0.093 0.000 2.153 228 E HA -0.165 4.185 4.350 0.000 0.000 0.194 228 E C 1.818 178.611 176.600 0.322 0.000 0.988 228 E CA 0.930 57.411 56.400 0.134 0.000 0.811 228 E CB 0.256 29.983 29.700 0.046 0.000 0.746 228 E HN 0.089 nan 8.360 nan 0.000 0.466 229 V N 1.296 121.394 119.914 0.307 0.000 2.379 229 V HA -0.215 3.905 4.120 0.000 0.000 0.245 229 V C 2.181 178.463 176.094 0.314 0.000 1.044 229 V CA 1.651 64.155 62.300 0.340 0.000 1.036 229 V CB -0.360 31.568 31.823 0.175 0.000 0.664 229 V HN 0.205 nan 8.190 nan 0.000 0.453 230 K N 0.318 120.826 120.400 0.180 0.000 2.103 230 K HA -0.216 4.105 4.320 0.000 0.000 0.207 230 K C 2.097 178.751 176.600 0.090 0.000 1.048 230 K CA 1.323 57.678 56.287 0.113 0.000 0.930 230 K CB -0.267 32.271 32.500 0.063 0.000 0.716 230 K HN 0.332 nan 8.250 nan 0.000 0.444 231 K N -0.174 120.258 120.400 0.053 0.000 2.520 231 K HA -0.136 4.184 4.320 0.000 0.000 0.197 231 K C 1.052 177.504 176.600 -0.246 0.000 1.044 231 K CA 1.133 57.351 56.287 -0.114 0.000 0.938 231 K CB -0.043 32.333 32.500 -0.207 0.000 0.767 231 K HN 0.105 nan 8.250 nan 0.000 0.481 232 F N -0.585 119.382 119.950 0.028 0.000 2.706 232 F HA 0.210 4.737 4.527 0.000 0.000 0.308 232 F C 0.691 176.495 175.800 0.006 0.000 1.095 232 F CA -0.459 57.553 58.000 0.019 0.000 1.244 232 F CB 0.338 39.353 39.000 0.026 0.000 1.063 232 F HN -0.173 nan 8.300 nan 0.000 0.582 233 L N 0.000 121.315 121.223 0.154 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.089 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502