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_C 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 0.000 177.422 177.584 -0.270 0.000 1.274 7 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 7 A CB 0.000 18.922 19.000 -0.130 0.000 0.831 8 Y N -0.025 120.311 120.300 0.060 0.000 2.718 8 Y HA 0.317 4.867 4.550 0.000 0.000 0.322 8 Y C 1.379 177.367 175.900 0.146 0.000 1.122 8 Y CA 0.367 58.535 58.100 0.113 0.000 1.348 8 Y CB 0.397 38.966 38.460 0.182 0.000 1.174 8 Y HN 0.578 nan 8.280 nan 0.000 0.523 9 D N -1.261 119.235 120.400 0.161 0.000 2.486 9 D HA 0.114 4.754 4.640 0.000 0.000 0.243 9 D C 1.636 178.002 176.300 0.111 0.000 1.146 9 D CA 0.387 54.469 54.000 0.137 0.000 0.821 9 D CB 0.644 41.506 40.800 0.104 0.000 1.201 9 D HN -0.064 nan 8.370 nan 0.000 0.525 10 R N 0.141 120.682 120.500 0.068 0.000 2.476 10 R HA 0.567 4.907 4.340 0.000 0.000 0.276 10 R C -0.180 176.136 176.300 0.026 0.000 0.941 10 R CA -0.024 56.107 56.100 0.053 0.000 1.088 10 R CB 1.022 31.336 30.300 0.024 0.000 1.216 10 R HN 0.052 nan 8.270 nan 0.000 0.533 11 A N 0.691 123.517 122.820 0.009 0.000 2.408 11 A HA 0.390 4.710 4.320 0.000 0.000 0.295 11 A C 0.546 178.101 177.584 -0.049 0.000 1.040 11 A CA -0.606 51.421 52.037 -0.016 0.000 0.707 11 A CB 1.024 20.013 19.000 -0.018 0.000 1.235 11 A HN 0.027 nan 8.150 nan 0.000 0.418 12 I N 2.452 122.985 120.570 -0.061 0.000 2.502 12 I HA -0.180 3.990 4.170 0.000 0.000 0.258 12 I C 2.212 178.232 176.117 -0.161 0.000 1.172 12 I CA 2.726 63.966 61.300 -0.101 0.000 1.430 12 I CB 0.139 38.095 38.000 -0.073 0.000 1.086 12 I HN 0.734 nan 8.210 nan 0.000 0.440 13 T N -3.315 111.158 114.554 -0.134 0.000 3.122 13 T HA 0.263 4.613 4.350 0.000 0.000 0.250 13 T C 0.436 175.044 174.700 -0.152 0.000 1.067 13 T CA -0.213 61.789 62.100 -0.162 0.000 0.966 13 T CB -0.521 68.285 68.868 -0.102 0.000 1.002 13 T HN -0.071 nan 8.240 nan 0.000 0.542 14 V N 2.346 122.182 119.914 -0.130 0.000 2.370 14 V HA 0.474 4.594 4.120 0.000 0.000 0.283 14 V C -0.510 175.541 176.094 -0.070 0.000 1.023 14 V CA -1.138 61.148 62.300 -0.022 0.000 0.857 14 V CB 0.543 32.401 31.823 0.059 0.000 0.985 14 V HN 0.344 nan 8.190 nan 0.000 0.443 15 F N 3.127 123.095 119.950 0.031 0.000 2.399 15 F HA 0.381 4.908 4.527 0.000 0.000 0.342 15 F C 1.194 177.012 175.800 0.029 0.000 1.106 15 F CA 0.149 58.141 58.000 -0.013 0.000 1.196 15 F CB 1.443 40.416 39.000 -0.045 0.000 1.163 15 F HN 0.597 nan 8.300 nan 0.000 0.547 16 S N 3.069 118.863 115.700 0.156 0.000 2.600 16 S HA 0.243 4.713 4.470 0.000 0.000 0.265 16 S C -1.916 172.598 174.600 -0.144 0.000 1.325 16 S CA -1.037 57.124 58.200 -0.064 0.000 1.002 16 S CB 1.062 64.295 63.200 0.055 0.000 0.921 16 S HN 0.406 nan 8.310 nan 0.000 0.554 17 P HA -0.033 nan 4.420 nan 0.000 0.223 17 P C 0.250 177.479 177.300 -0.119 0.000 1.144 17 P CA 1.014 63.992 63.100 -0.203 0.000 0.783 17 P CB -0.070 31.487 31.700 -0.238 0.000 0.771 18 D N -1.683 118.661 120.400 -0.093 0.000 2.340 18 D HA 0.119 4.759 4.640 0.000 0.000 0.220 18 D C 1.197 177.452 176.300 -0.074 0.000 1.039 18 D CA 0.671 54.632 54.000 -0.065 0.000 0.866 18 D CB -0.150 40.632 40.800 -0.031 0.000 0.913 18 D HN 0.144 nan 8.370 nan 0.000 0.523 19 G N 1.789 110.552 108.800 -0.063 0.000 2.248 19 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 19 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 19 G C -0.014 174.946 174.900 0.099 0.000 1.085 19 G CA -0.411 44.669 45.100 -0.033 0.000 0.845 19 G HN 0.251 nan 8.290 nan 0.000 0.494 20 R N -1.158 119.337 120.500 -0.009 0.000 2.732 20 R HA 0.738 5.078 4.340 0.000 0.000 0.278 20 R C -0.027 176.048 176.300 -0.374 0.000 0.976 20 R CA -0.929 54.986 56.100 -0.309 0.000 0.963 20 R CB 1.349 31.189 30.300 -0.766 0.000 1.150 20 R HN 0.160 nan 8.270 nan 0.000 0.478 21 L N 3.135 124.083 121.223 -0.458 0.000 2.387 21 L HA 0.282 4.622 4.340 0.000 0.000 0.259 21 L C 0.180 176.806 176.870 -0.408 0.000 1.050 21 L CA -0.271 54.316 54.840 -0.422 0.000 0.922 21 L CB 0.589 42.417 42.059 -0.385 0.000 1.280 21 L HN 0.657 nan 8.230 nan 0.000 0.449 22 F N 0.373 120.161 119.950 -0.270 0.000 2.171 22 F HA -0.205 4.322 4.527 0.000 0.000 0.300 22 F C 2.485 177.803 175.800 -0.804 0.000 1.090 22 F CA 1.125 58.816 58.000 -0.515 0.000 1.293 22 F CB -0.125 38.562 39.000 -0.522 0.000 1.013 22 F HN 0.474 nan 8.300 nan 0.000 0.486 23 Q N 0.409 120.003 119.800 -0.344 0.000 2.135 23 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 23 Q C 2.192 178.128 176.000 -0.107 0.000 0.981 23 Q CA 1.520 57.191 55.803 -0.220 0.000 0.856 23 Q CB -0.500 28.191 28.738 -0.078 0.000 0.902 23 Q HN 0.276 nan 8.270 nan 0.000 0.425 24 V N 0.347 120.187 119.914 -0.123 0.000 2.427 24 V HA -0.219 3.901 4.120 0.000 0.000 0.248 24 V C 1.907 177.994 176.094 -0.011 0.000 1.051 24 V CA 2.039 64.306 62.300 -0.054 0.000 1.048 24 V CB -0.456 31.320 31.823 -0.078 0.000 0.666 24 V HN 0.409 nan 8.190 nan 0.000 0.456 25 E N -1.032 119.136 120.200 -0.053 0.000 2.150 25 E HA -0.165 4.185 4.350 0.000 0.000 0.193 25 E C 2.102 178.839 176.600 0.229 0.000 0.985 25 E CA 1.235 57.669 56.400 0.058 0.000 0.814 25 E CB -0.162 29.572 29.700 0.056 0.000 0.752 25 E HN 0.742 nan 8.360 nan 0.000 0.466 26 Y N 0.185 120.544 120.300 0.099 0.000 2.263 26 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 26 Y C 2.590 178.521 175.900 0.053 0.000 1.130 26 Y CA -0.027 58.118 58.100 0.075 0.000 1.179 26 Y CB -0.065 38.438 38.460 0.072 0.000 0.998 26 Y HN 0.095 nan 8.280 nan 0.000 0.532 27 A N 0.928 123.871 122.820 0.205 0.000 1.948 27 A HA -0.277 4.043 4.320 0.000 0.000 0.220 27 A C 2.073 179.724 177.584 0.111 0.000 1.177 27 A CA 1.926 54.041 52.037 0.129 0.000 0.636 27 A CB -0.669 18.390 19.000 0.097 0.000 0.815 27 A HN 0.397 nan 8.150 nan 0.000 0.449 28 R N -0.601 119.967 120.500 0.114 0.000 2.152 28 R HA -0.072 4.268 4.340 0.000 0.000 0.232 28 R C 1.883 178.235 176.300 0.087 0.000 1.117 28 R CA 1.198 57.353 56.100 0.092 0.000 0.981 28 R CB -0.084 30.269 30.300 0.088 0.000 0.870 28 R HN 0.506 nan 8.270 nan 0.000 0.451 29 E N 0.113 120.377 120.200 0.107 0.000 2.208 29 E HA -0.093 4.257 4.350 0.000 0.000 0.193 29 E C 1.910 178.538 176.600 0.047 0.000 0.988 29 E CA 1.023 57.466 56.400 0.073 0.000 0.828 29 E CB -0.111 29.629 29.700 0.066 0.000 0.763 29 E HN 0.346 nan 8.360 nan 0.000 0.478 30 A N 1.128 123.981 122.820 0.055 0.000 1.940 30 A HA -0.166 4.154 4.320 0.000 0.000 0.219 30 A C 2.563 180.164 177.584 0.029 0.000 1.176 30 A CA 1.510 53.571 52.037 0.039 0.000 0.631 30 A CB -0.671 18.359 19.000 0.049 0.000 0.814 30 A HN 0.147 nan 8.150 nan 0.000 0.446 31 V N 0.033 119.967 119.914 0.034 0.000 2.490 31 V HA -0.257 3.863 4.120 0.000 0.000 0.250 31 V C 2.278 178.378 176.094 0.009 0.000 1.061 31 V CA 2.243 64.555 62.300 0.020 0.000 1.064 31 V CB -0.692 31.145 31.823 0.024 0.000 0.670 31 V HN 0.556 nan 8.190 nan 0.000 0.461 32 K N 0.175 120.584 120.400 0.015 0.000 2.283 32 K HA -0.095 4.225 4.320 0.000 0.000 0.202 32 K C 1.862 178.462 176.600 0.000 0.000 1.048 32 K CA 0.841 57.132 56.287 0.008 0.000 0.948 32 K CB -0.119 32.389 32.500 0.015 0.000 0.742 32 K HN 0.465 nan 8.250 nan 0.000 0.458 33 K N 0.648 121.049 120.400 0.001 0.000 2.487 33 K HA 0.032 4.352 4.320 0.000 0.000 0.192 33 K C 0.942 177.537 176.600 -0.008 0.000 1.027 33 K CA 0.062 56.347 56.287 -0.004 0.000 1.054 33 K CB 0.452 32.951 32.500 -0.002 0.000 0.824 33 K HN 0.088 nan 8.250 nan 0.000 0.510 34 G N 1.341 110.135 108.800 -0.011 0.000 2.476 34 G HA2 0.165 4.125 3.960 0.000 0.000 0.286 34 G HA3 0.165 4.125 3.960 0.000 0.000 0.286 34 G C -0.166 174.719 174.900 -0.025 0.000 1.177 34 G CA -0.576 44.513 45.100 -0.018 0.000 0.870 34 G HN 0.159 nan 8.290 nan 0.000 0.528 35 S N -0.068 115.615 115.700 -0.030 0.000 2.592 35 S HA 0.401 4.871 4.470 0.000 0.000 0.271 35 S C 0.473 175.046 174.600 -0.045 0.000 1.326 35 S CA -0.458 57.721 58.200 -0.035 0.000 1.024 35 S CB 0.982 64.160 63.200 -0.035 0.000 0.921 35 S HN 0.573 nan 8.310 nan 0.000 0.527 36 T N 2.338 116.863 114.554 -0.049 0.000 2.919 36 T HA 0.573 4.923 4.350 0.000 0.000 0.302 36 T C 0.214 174.871 174.700 -0.071 0.000 1.031 36 T CA 0.070 62.135 62.100 -0.059 0.000 1.127 36 T CB 0.617 69.448 68.868 -0.062 0.000 0.952 36 T HN 1.081 nan 8.240 nan 0.000 0.540 37 A N 2.316 125.089 122.820 -0.079 0.000 2.556 37 A HA 0.886 5.207 4.320 0.000 0.000 0.294 37 A C -1.229 176.297 177.584 -0.097 0.000 1.091 37 A CA -1.013 50.971 52.037 -0.089 0.000 0.704 37 A CB 1.268 20.214 19.000 -0.090 0.000 1.300 37 A HN 0.901 nan 8.150 nan 0.000 0.406 38 L N -1.796 119.368 121.223 -0.098 0.000 2.568 38 L HA 1.039 5.379 4.340 0.000 0.000 0.257 38 L C -0.216 176.605 176.870 -0.082 0.000 1.024 38 L CA -0.270 54.509 54.840 -0.102 0.000 0.854 38 L CB 1.703 43.701 42.059 -0.100 0.000 1.460 38 L HN 1.255 nan 8.230 nan 0.000 0.409 39 G N 1.222 109.975 108.800 -0.078 0.000 2.667 39 G HA2 0.756 4.716 3.960 0.000 0.000 0.298 39 G HA3 0.756 4.716 3.960 0.000 0.000 0.298 39 G C -1.323 173.560 174.900 -0.028 0.000 1.377 39 G CA -0.650 44.433 45.100 -0.030 0.000 0.964 39 G HN 1.095 nan 8.290 nan 0.000 0.493 40 M N 0.241 119.868 119.600 0.045 0.000 2.421 40 M HA 0.610 5.090 4.480 0.000 0.000 0.287 40 M C -1.235 175.176 176.300 0.185 0.000 1.183 40 M CA -1.046 54.297 55.300 0.072 0.000 0.916 40 M CB 2.491 35.165 32.600 0.123 0.000 1.701 40 M HN 0.218 nan 8.290 nan 0.000 0.470 41 K N 2.688 123.181 120.400 0.154 0.000 2.270 41 K HA 0.553 4.873 4.320 0.000 0.000 0.276 41 K C -1.014 175.769 176.600 0.305 0.000 1.023 41 K CA 0.028 56.393 56.287 0.131 0.000 0.955 41 K CB 0.694 33.235 32.500 0.068 0.000 0.975 41 K HN 0.648 nan 8.250 nan 0.000 0.471 42 F N -1.243 118.771 119.950 0.107 0.000 2.849 42 F HA 0.620 5.147 4.527 0.000 0.000 0.341 42 F C -0.697 175.133 175.800 0.049 0.000 1.185 42 F CA -1.646 56.404 58.000 0.082 0.000 1.007 42 F CB 0.239 39.281 39.000 0.070 0.000 1.454 42 F HN 0.395 nan 8.300 nan 0.000 0.518 43 A N 1.368 124.386 122.820 0.330 0.000 2.513 43 A HA 0.189 4.509 4.320 0.000 0.000 0.274 43 A C 0.269 177.845 177.584 -0.013 0.000 1.115 43 A CA 0.635 52.761 52.037 0.148 0.000 0.792 43 A CB -2.028 17.094 19.000 0.203 0.000 1.053 43 A HN 0.937 nan 8.150 nan 0.000 0.515 44 N N 0.163 118.789 118.700 -0.124 0.000 2.725 44 N HA -0.174 4.566 4.740 0.000 0.000 0.249 44 N C 0.253 175.557 175.510 -0.344 0.000 1.103 44 N CA 1.308 54.261 53.050 -0.162 0.000 0.707 44 N CB -0.833 37.624 38.487 -0.050 0.000 1.043 44 N HN 1.336 nan 8.380 nan 0.000 0.553 45 G N -1.932 106.446 108.800 -0.704 0.000 2.495 45 G HA2 0.630 4.590 3.960 0.000 0.000 0.294 45 G HA3 0.630 4.590 3.960 0.000 0.000 0.294 45 G C -1.847 172.423 174.900 -1.050 0.000 1.397 45 G CA -0.035 44.454 45.100 -1.018 0.000 0.790 45 G HN 0.416 nan 8.290 nan 0.000 0.486 46 V N -0.349 119.200 119.914 -0.608 0.000 3.012 46 V HA 0.834 4.954 4.120 0.000 0.000 0.307 46 V C -1.508 174.694 176.094 0.180 0.000 1.166 46 V CA -0.506 61.717 62.300 -0.129 0.000 0.974 46 V CB 1.947 33.744 31.823 -0.044 0.000 1.040 46 V HN 1.589 nan 8.190 nan 0.000 0.428 47 L N 4.061 125.450 121.223 0.277 0.000 2.359 47 L HA 0.870 5.210 4.340 0.000 0.000 0.256 47 L C -1.625 175.316 176.870 0.119 0.000 1.026 47 L CA -0.706 54.270 54.840 0.227 0.000 0.828 47 L CB 2.082 44.253 42.059 0.186 0.000 1.406 47 L HN 0.553 nan 8.230 nan 0.000 0.413 48 L N 1.830 123.090 121.223 0.060 0.000 2.401 48 L HA 0.690 5.030 4.340 0.000 0.000 0.266 48 L C -1.052 175.762 176.870 -0.094 0.000 0.991 48 L CA -0.476 54.359 54.840 -0.008 0.000 0.818 48 L CB 2.262 44.324 42.059 0.005 0.000 1.321 48 L HN 0.592 nan 8.230 nan 0.000 0.413 49 I N 1.456 121.961 120.570 -0.110 0.000 2.533 49 I HA 0.385 4.555 4.170 0.000 0.000 0.290 49 I C -0.531 175.519 176.117 -0.113 0.000 1.056 49 I CA -0.331 60.884 61.300 -0.142 0.000 1.057 49 I CB 2.276 40.177 38.000 -0.164 0.000 1.240 49 I HN 0.461 nan 8.210 nan 0.000 0.423 50 S N 3.932 119.569 115.700 -0.105 0.000 2.561 50 S HA 0.328 4.798 4.470 0.000 0.000 0.303 50 S C -0.898 173.656 174.600 -0.077 0.000 1.110 50 S CA -0.639 57.508 58.200 -0.088 0.000 1.034 50 S CB 1.247 64.398 63.200 -0.081 0.000 1.010 50 S HN 0.619 nan 8.310 nan 0.000 0.482 51 D N 2.973 123.330 120.400 -0.072 0.000 2.399 51 D HA 0.241 4.881 4.640 0.000 0.000 0.241 51 D C -0.555 175.716 176.300 -0.049 0.000 1.133 51 D CA 0.320 54.285 54.000 -0.059 0.000 0.890 51 D CB 0.588 41.354 40.800 -0.057 0.000 1.201 51 D HN 0.573 nan 8.370 nan 0.000 0.432 52 K N 1.928 122.305 120.400 -0.040 0.000 2.535 52 K HA 0.252 4.572 4.320 0.000 0.000 0.253 52 K C -0.512 176.072 176.600 -0.026 0.000 0.953 52 K CA -0.973 55.295 56.287 -0.032 0.000 0.863 52 K CB 1.268 33.751 32.500 -0.028 0.000 1.111 52 K HN 0.235 nan 8.250 nan 0.000 0.431 53 K N 1.766 122.151 120.400 -0.025 0.000 2.062 53 K HA 0.051 4.371 4.320 0.000 0.000 0.251 53 K C -0.238 176.353 176.600 -0.016 0.000 1.113 53 K CA -0.408 55.867 56.287 -0.020 0.000 1.096 53 K CB -0.458 32.031 32.500 -0.019 0.000 1.099 53 K HN 0.209 nan 8.250 nan 0.000 0.350 54 V N 3.560 123.465 119.914 -0.014 0.000 2.614 54 V HA 0.107 4.228 4.120 0.000 0.000 0.291 54 V C 0.806 176.894 176.094 -0.009 0.000 1.049 54 V CA -0.470 61.824 62.300 -0.011 0.000 1.038 54 V CB 0.476 32.293 31.823 -0.009 0.000 0.980 54 V HN 0.938 nan 8.190 nan 0.000 0.481 55 R N 1.342 121.837 120.500 -0.008 0.000 2.518 55 R HA 0.553 4.893 4.340 0.000 0.000 0.419 55 R C -0.122 176.175 176.300 -0.005 0.000 0.902 55 R CA 0.165 56.261 56.100 -0.007 0.000 1.146 55 R CB 0.577 30.872 30.300 -0.008 0.000 1.652 55 R HN 0.668 nan 8.270 nan 0.000 0.555 56 S N 0.468 116.165 115.700 -0.005 0.000 2.884 56 S HA 0.026 4.496 4.470 0.000 0.000 0.274 56 S C -0.305 174.294 174.600 -0.003 0.000 0.782 56 S CA -0.578 57.620 58.200 -0.003 0.000 0.854 56 S CB 0.344 63.542 63.200 -0.003 0.000 1.076 56 S HN 0.513 nan 8.310 nan 0.000 0.525 57 R N 3.306 123.805 120.500 -0.002 0.000 2.276 57 R HA 0.231 4.571 4.340 0.000 0.000 0.203 57 R C 1.449 177.748 176.300 -0.001 0.000 1.017 57 R CA 0.937 57.036 56.100 -0.001 0.000 1.010 57 R CB -0.483 29.816 30.300 -0.001 0.000 0.900 57 R HN 0.588 nan 8.270 nan 0.000 0.469 58 L N 0.884 122.106 121.223 -0.001 0.000 2.395 58 L HA 0.130 4.470 4.340 0.000 0.000 0.218 58 L C 1.013 177.882 176.870 -0.002 0.000 1.130 58 L CA 0.111 54.951 54.840 -0.001 0.000 0.826 58 L CB -0.195 41.863 42.059 -0.001 0.000 0.941 58 L HN 0.153 nan 8.230 nan 0.000 0.451 59 I N 0.618 121.187 120.570 -0.002 0.000 2.696 59 I HA 0.001 4.171 4.170 0.000 0.000 0.284 59 I C 0.729 176.845 176.117 -0.002 0.000 1.129 59 I CA 0.187 61.486 61.300 -0.003 0.000 1.410 59 I CB 0.724 38.722 38.000 -0.004 0.000 1.399 59 I HN 0.067 nan 8.210 nan 0.000 0.579 60 E N 5.405 125.604 120.200 -0.002 0.000 2.152 60 E HA 0.025 4.375 4.350 0.000 0.000 0.285 60 E C 0.643 177.242 176.600 -0.003 0.000 1.043 60 E CA -0.180 56.219 56.400 -0.002 0.000 0.839 60 E CB 1.494 31.193 29.700 -0.001 0.000 1.069 60 E HN 0.458 nan 8.360 nan 0.000 0.399 61 Q N 4.404 124.203 119.800 -0.002 0.000 2.008 61 Q HA -0.149 4.191 4.340 0.000 0.000 0.196 61 Q C 0.997 176.995 176.000 -0.002 0.000 0.973 61 Q CA 1.527 57.328 55.803 -0.002 0.000 0.826 61 Q CB 0.024 28.762 28.738 0.000 0.000 0.894 61 Q HN 0.466 nan 8.270 nan 0.000 0.439 62 N N 0.568 119.268 118.700 0.001 0.000 2.430 62 N HA -0.103 4.637 4.740 0.000 0.000 0.186 62 N C 1.263 176.772 175.510 -0.002 0.000 1.032 62 N CA 1.050 54.101 53.050 0.002 0.000 0.893 62 N CB -0.469 38.021 38.487 0.005 0.000 0.957 62 N HN 0.064 nan 8.380 nan 0.000 0.442 63 S N 0.207 115.905 115.700 -0.003 0.000 2.218 63 S HA 0.346 4.816 4.470 0.000 0.000 0.225 63 S C -0.011 174.583 174.600 -0.009 0.000 1.243 63 S CA -0.578 57.619 58.200 -0.006 0.000 1.057 63 S CB -0.244 62.953 63.200 -0.005 0.000 0.985 63 S HN 0.186 nan 8.310 nan 0.000 0.434 64 I N 2.384 122.948 120.570 -0.010 0.000 3.148 64 I HA 0.064 4.234 4.170 0.000 0.000 0.317 64 I C 0.220 176.325 176.117 -0.019 0.000 1.237 64 I CA 0.548 61.840 61.300 -0.014 0.000 1.423 64 I CB -1.402 36.591 38.000 -0.012 0.000 1.352 64 I HN 0.498 nan 8.210 nan 0.000 0.526 65 E N 5.013 125.198 120.200 -0.025 0.000 2.375 65 E HA 0.413 4.763 4.350 0.000 0.000 0.280 65 E C -0.688 175.885 176.600 -0.044 0.000 0.972 65 E CA -1.035 55.346 56.400 -0.032 0.000 0.782 65 E CB 1.442 31.125 29.700 -0.028 0.000 1.229 65 E HN 0.443 nan 8.360 nan 0.000 0.439 66 K N 1.108 121.477 120.400 -0.053 0.000 2.243 66 K HA 0.218 4.538 4.320 0.000 0.000 0.201 66 K C 0.849 177.396 176.600 -0.088 0.000 1.051 66 K CA 0.481 56.728 56.287 -0.067 0.000 0.970 66 K CB 0.043 32.502 32.500 -0.068 0.000 0.755 66 K HN 0.511 nan 8.250 nan 0.000 0.465 67 I N 2.952 123.469 120.570 -0.088 0.000 2.496 67 I HA 0.009 4.179 4.170 0.000 0.000 0.285 67 I C 0.009 176.058 176.117 -0.113 0.000 1.080 67 I CA 0.134 61.367 61.300 -0.112 0.000 1.404 67 I CB 0.671 38.606 38.000 -0.107 0.000 1.403 67 I HN 0.037 nan 8.210 nan 0.000 0.539 68 Q N 6.782 126.499 119.800 -0.138 0.000 2.304 68 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 68 Q C -0.833 175.076 176.000 -0.152 0.000 1.035 68 Q CA -0.831 54.901 55.803 -0.119 0.000 0.781 68 Q CB 3.092 31.775 28.738 -0.092 0.000 1.261 68 Q HN 0.578 nan 8.270 nan 0.000 0.444 69 L N 3.116 124.251 121.223 -0.148 0.000 2.410 69 L HA 0.107 4.447 4.340 0.000 0.000 0.273 69 L C 1.261 178.087 176.870 -0.072 0.000 1.152 69 L CA -0.200 54.541 54.840 -0.165 0.000 0.855 69 L CB 0.378 42.353 42.059 -0.139 0.000 1.129 69 L HN 0.570 nan 8.230 nan 0.000 0.463 70 I N 0.874 121.427 120.570 -0.028 0.000 2.731 70 I HA 0.027 4.198 4.170 0.000 0.000 0.260 70 I C 0.715 176.856 176.117 0.041 0.000 1.138 70 I CA 0.969 62.295 61.300 0.043 0.000 1.461 70 I CB -0.885 37.196 38.000 0.134 0.000 1.128 70 I HN 0.725 nan 8.210 nan 0.000 0.438 71 D N -1.267 119.162 120.400 0.049 0.000 3.009 71 D HA 0.072 4.713 4.640 0.000 0.000 0.318 71 D C 0.273 176.578 176.300 0.007 0.000 1.273 71 D CA -0.374 53.654 54.000 0.046 0.000 1.001 71 D CB 0.279 41.141 40.800 0.103 0.000 1.411 71 D HN -0.293 nan 8.370 nan 0.000 0.577 72 D N -1.475 118.882 120.400 -0.072 0.000 2.312 72 D HA -0.022 4.619 4.640 0.000 0.000 0.211 72 D C 0.575 176.676 176.300 -0.332 0.000 0.964 72 D CA 1.100 54.923 54.000 -0.295 0.000 0.877 72 D CB -0.011 40.430 40.800 -0.598 0.000 0.924 72 D HN 0.382 nan 8.370 nan 0.000 0.515 73 Y N -0.673 119.757 120.300 0.217 0.000 2.481 73 Y HA 0.285 4.835 4.550 0.000 0.000 0.247 73 Y C 0.114 176.226 175.900 0.354 0.000 1.151 73 Y CA -0.313 57.934 58.100 0.244 0.000 1.238 73 Y CB 1.179 39.712 38.460 0.122 0.000 1.179 73 Y HN -0.324 nan 8.280 nan 0.000 0.524 74 V N 0.332 120.499 119.914 0.421 0.000 2.777 74 V HA 0.831 4.951 4.120 0.000 0.000 0.306 74 V C -0.555 175.592 176.094 0.087 0.000 1.112 74 V CA -1.167 61.336 62.300 0.339 0.000 0.917 74 V CB 1.421 33.399 31.823 0.257 0.000 1.018 74 V HN 0.089 nan 8.190 nan 0.000 0.426 75 A N 3.193 126.009 122.820 -0.008 0.000 2.479 75 A HA 1.079 5.399 4.320 0.000 0.000 0.296 75 A C -0.548 176.984 177.584 -0.088 0.000 1.121 75 A CA -0.259 51.627 52.037 -0.252 0.000 0.743 75 A CB 2.123 20.660 19.000 -0.772 0.000 1.323 75 A HN 1.778 nan 8.150 nan 0.000 0.415 76 A N 0.030 122.731 122.820 -0.199 0.000 2.449 76 A HA 0.748 5.068 4.320 0.000 0.000 0.302 76 A C -0.607 176.811 177.584 -0.278 0.000 1.048 76 A CA -0.230 51.588 52.037 -0.364 0.000 0.708 76 A CB 1.280 19.901 19.000 -0.632 0.000 1.274 76 A HN 2.052 nan 8.150 nan 0.000 0.410 77 V N -0.221 119.531 119.914 -0.269 0.000 2.715 77 V HA 0.941 5.061 4.120 0.000 0.000 0.310 77 V C 0.139 176.108 176.094 -0.209 0.000 1.054 77 V CA -0.093 62.090 62.300 -0.195 0.000 0.928 77 V CB 1.194 32.932 31.823 -0.141 0.000 1.007 77 V HN 1.315 nan 8.190 nan 0.000 0.437 78 T N -0.458 114.004 114.554 -0.154 0.000 2.916 78 T HA 0.808 5.158 4.350 0.000 0.000 0.292 78 T C -0.397 174.251 174.700 -0.086 0.000 1.064 78 T CA -0.513 61.509 62.100 -0.129 0.000 1.011 78 T CB 1.843 70.641 68.868 -0.116 0.000 1.152 78 T HN 1.286 nan 8.240 nan 0.000 0.510 79 S N -0.272 115.389 115.700 -0.064 0.000 2.546 79 S HA 0.798 5.268 4.470 0.000 0.000 0.272 79 S C -0.008 174.579 174.600 -0.022 0.000 1.140 79 S CA 0.571 58.745 58.200 -0.043 0.000 0.920 79 S CB 0.778 63.952 63.200 -0.043 0.000 1.083 79 S HN 2.108 nan 8.310 nan 0.000 0.476 80 G N 2.912 111.704 108.800 -0.012 0.000 2.236 80 G HA2 0.029 3.989 3.960 0.000 0.000 0.231 80 G HA3 0.029 3.989 3.960 0.000 0.000 0.231 80 G C -1.457 173.447 174.900 0.008 0.000 1.334 80 G CA -0.675 44.428 45.100 0.005 0.000 1.137 80 G HN 0.949 nan 8.290 nan 0.000 0.482 81 L N 2.070 123.307 121.223 0.022 0.000 2.562 81 L HA 0.163 4.503 4.340 0.000 0.000 0.271 81 L C 2.378 179.260 176.870 0.020 0.000 1.167 81 L CA 0.114 54.969 54.840 0.025 0.000 0.917 81 L CB 0.947 43.029 42.059 0.039 0.000 1.187 81 L HN 0.713 nan 8.230 nan 0.000 0.482 82 V N 1.578 121.498 119.914 0.011 0.000 2.295 82 V HA -0.275 3.845 4.120 0.000 0.000 0.246 82 V C 2.319 178.422 176.094 0.014 0.000 1.049 82 V CA 1.752 64.055 62.300 0.005 0.000 1.024 82 V CB -1.088 30.734 31.823 -0.001 0.000 0.648 82 V HN 0.912 nan 8.190 nan 0.000 0.447 83 A N 0.702 123.536 122.820 0.023 0.000 1.902 83 A HA -0.236 4.084 4.320 0.000 0.000 0.217 83 A C 1.895 179.511 177.584 0.054 0.000 1.181 83 A CA 2.128 54.185 52.037 0.033 0.000 0.623 83 A CB -0.948 18.071 19.000 0.032 0.000 0.818 83 A HN 0.560 nan 8.150 nan 0.000 0.443 84 D N 0.152 120.597 120.400 0.075 0.000 2.116 84 D HA -0.106 4.534 4.640 0.000 0.000 0.193 84 D C 2.233 178.579 176.300 0.077 0.000 0.998 84 D CA 1.742 55.828 54.000 0.143 0.000 0.836 84 D CB -0.462 40.450 40.800 0.185 0.000 0.951 84 D HN 0.427 nan 8.370 nan 0.000 0.449 85 A N 0.590 123.427 122.820 0.028 0.000 1.908 85 A HA -0.240 4.080 4.320 0.000 0.000 0.218 85 A C 2.170 179.741 177.584 -0.021 0.000 1.181 85 A CA 1.877 53.901 52.037 -0.021 0.000 0.627 85 A CB -0.576 18.406 19.000 -0.030 0.000 0.818 85 A HN 0.152 nan 8.150 nan 0.000 0.445 86 R N -0.469 120.031 120.500 0.001 0.000 2.073 86 R HA -0.109 4.231 4.340 0.000 0.000 0.234 86 R C 1.950 178.261 176.300 0.019 0.000 1.134 86 R CA 1.840 57.943 56.100 0.005 0.000 0.952 86 R CB -0.429 29.879 30.300 0.013 0.000 0.850 86 R HN 0.317 nan 8.270 nan 0.000 0.433 87 V N 1.260 121.195 119.914 0.035 0.000 2.407 87 V HA -0.238 3.882 4.120 0.000 0.000 0.248 87 V C 2.302 178.410 176.094 0.023 0.000 1.055 87 V CA 1.582 63.915 62.300 0.056 0.000 1.049 87 V CB -0.323 31.565 31.823 0.108 0.000 0.662 87 V HN 0.354 nan 8.190 nan 0.000 0.455 88 L N -0.849 120.335 121.223 -0.066 0.000 2.109 88 L HA -0.081 4.260 4.340 0.000 0.000 0.207 88 L C 2.426 179.318 176.870 0.036 0.000 1.086 88 L CA 0.770 55.533 54.840 -0.128 0.000 0.760 88 L CB -0.413 41.480 42.059 -0.276 0.000 0.910 88 L HN 0.184 nan 8.230 nan 0.000 0.437 89 V N -0.147 119.778 119.914 0.019 0.000 2.343 89 V HA -0.287 3.833 4.120 0.000 0.000 0.247 89 V C 2.071 178.209 176.094 0.072 0.000 1.051 89 V CA 1.848 64.173 62.300 0.042 0.000 1.036 89 V CB -0.500 31.315 31.823 -0.012 0.000 0.654 89 V HN 0.439 nan 8.190 nan 0.000 0.451 90 D N -0.514 119.925 120.400 0.065 0.000 2.149 90 D HA -0.197 4.443 4.640 0.000 0.000 0.198 90 D C 1.885 178.234 176.300 0.082 0.000 0.990 90 D CA 1.345 55.382 54.000 0.062 0.000 0.839 90 D CB -0.313 40.522 40.800 0.057 0.000 0.948 90 D HN 0.487 nan 8.370 nan 0.000 0.460 91 F N 1.589 121.526 119.950 -0.022 0.000 2.146 91 F HA -0.125 4.402 4.527 0.000 0.000 0.298 91 F C 2.267 178.058 175.800 -0.014 0.000 1.096 91 F CA 1.450 59.433 58.000 -0.028 0.000 1.275 91 F CB -0.062 38.898 39.000 -0.067 0.000 1.008 91 F HN -0.066 nan 8.300 nan 0.000 0.480 92 A N 0.614 123.574 122.820 0.233 0.000 1.908 92 A HA -0.202 4.119 4.320 0.000 0.000 0.218 92 A C 2.298 179.901 177.584 0.032 0.000 1.181 92 A CA 1.836 53.972 52.037 0.165 0.000 0.627 92 A CB -0.725 18.454 19.000 0.298 0.000 0.818 92 A HN 0.452 nan 8.150 nan 0.000 0.445 93 R N -0.776 119.739 120.500 0.026 0.000 2.066 93 R HA -0.010 4.330 4.340 0.000 0.000 0.232 93 R C 2.044 178.310 176.300 -0.057 0.000 1.131 93 R CA 1.592 57.690 56.100 -0.003 0.000 0.955 93 R CB -0.459 29.844 30.300 0.005 0.000 0.851 93 R HN 0.562 nan 8.270 nan 0.000 0.432 94 I N -0.001 120.503 120.570 -0.110 0.000 2.226 94 I HA -0.294 3.876 4.170 0.000 0.000 0.245 94 I C 2.557 178.552 176.117 -0.205 0.000 1.100 94 I CA 1.142 62.349 61.300 -0.155 0.000 1.374 94 I CB -0.246 37.638 38.000 -0.193 0.000 1.057 94 I HN 0.152 nan 8.210 nan 0.000 0.413 95 S N 0.238 115.753 115.700 -0.309 0.000 2.368 95 S HA -0.183 4.287 4.470 0.000 0.000 0.225 95 S C 2.224 176.745 174.600 -0.132 0.000 1.030 95 S CA 1.389 59.415 58.200 -0.289 0.000 0.999 95 S CB -0.233 62.749 63.200 -0.362 0.000 0.844 95 S HN 0.482 nan 8.310 nan 0.000 0.459 96 A N 1.296 124.064 122.820 -0.086 0.000 1.883 96 A HA -0.145 4.175 4.320 0.000 0.000 0.217 96 A C 2.194 179.768 177.584 -0.017 0.000 1.186 96 A CA 1.622 53.641 52.037 -0.030 0.000 0.624 96 A CB -0.776 18.226 19.000 0.002 0.000 0.822 96 A HN 0.542 nan 8.150 nan 0.000 0.444 97 Q N -0.370 119.412 119.800 -0.031 0.000 2.167 97 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 97 Q C 2.117 178.096 176.000 -0.034 0.000 0.970 97 Q CA 1.664 57.455 55.803 -0.022 0.000 0.855 97 Q CB -0.469 28.253 28.738 -0.027 0.000 0.911 97 Q HN 0.835 nan 8.270 nan 0.000 0.438 98 Q N 0.352 120.116 119.800 -0.060 0.000 2.124 98 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 98 Q C 1.971 177.946 176.000 -0.042 0.000 0.977 98 Q CA 1.357 57.121 55.803 -0.065 0.000 0.850 98 Q CB -0.028 28.655 28.738 -0.091 0.000 0.901 98 Q HN 0.453 nan 8.270 nan 0.000 0.429 99 E N 0.924 121.125 120.200 0.001 0.000 2.072 99 E HA -0.169 4.181 4.350 0.000 0.000 0.190 99 E C 1.666 178.331 176.600 0.108 0.000 0.982 99 E CA 0.819 57.276 56.400 0.095 0.000 0.803 99 E CB 0.210 29.978 29.700 0.113 0.000 0.755 99 E HN 0.164 nan 8.360 nan 0.000 0.453 100 K N 0.010 120.444 120.400 0.057 0.000 2.057 100 K HA -0.112 4.208 4.320 0.000 0.000 0.207 100 K C 2.117 178.730 176.600 0.021 0.000 1.049 100 K CA 1.272 57.592 56.287 0.055 0.000 0.931 100 K CB 0.031 32.557 32.500 0.044 0.000 0.714 100 K HN 0.063 nan 8.250 nan 0.000 0.440 101 V N 1.051 120.955 119.914 -0.017 0.000 2.358 101 V HA -0.217 3.903 4.120 0.000 0.000 0.246 101 V C 2.086 178.118 176.094 -0.102 0.000 1.047 101 V CA 1.981 64.253 62.300 -0.047 0.000 1.035 101 V CB -0.472 31.319 31.823 -0.052 0.000 0.658 101 V HN 0.393 nan 8.190 nan 0.000 0.452 102 T N -0.876 113.567 114.554 -0.185 0.000 2.777 102 T HA -0.140 4.210 4.350 0.000 0.000 0.266 102 T C 1.529 175.936 174.700 -0.488 0.000 1.040 102 T CA 1.828 63.681 62.100 -0.412 0.000 1.141 102 T CB -0.234 68.223 68.868 -0.685 0.000 0.868 102 T HN 0.560 nan 8.240 nan 0.000 0.444 103 Y N -0.456 119.834 120.300 -0.017 0.000 2.430 103 Y HA 0.454 5.004 4.550 0.000 0.000 0.248 103 Y C 2.006 177.897 175.900 -0.014 0.000 1.108 103 Y CA -0.189 57.902 58.100 -0.016 0.000 1.264 103 Y CB 0.311 38.759 38.460 -0.019 0.000 1.172 103 Y HN 0.297 nan 8.280 nan 0.000 0.520 104 G N 0.444 109.307 108.800 0.107 0.000 2.241 104 G HA2 -0.250 3.711 3.960 0.000 0.000 0.244 104 G HA3 -0.250 3.711 3.960 0.000 0.000 0.244 104 G C 0.327 175.265 174.900 0.065 0.000 0.998 104 G CA 0.379 45.518 45.100 0.066 0.000 0.621 104 G HN 0.690 nan 8.290 nan 0.000 0.519 105 S N -1.681 114.072 115.700 0.088 0.000 2.661 105 S HA 0.686 5.156 4.470 0.000 0.000 0.268 105 S C -1.047 173.582 174.600 0.048 0.000 1.162 105 S CA -0.436 57.793 58.200 0.048 0.000 0.817 105 S CB 1.827 65.030 63.200 0.005 0.000 1.141 105 S HN 1.053 nan 8.310 nan 0.000 0.477 106 L N 2.682 123.912 121.223 0.012 0.000 2.371 106 L HA 0.451 4.791 4.340 0.000 0.000 0.262 106 L C 0.559 177.405 176.870 -0.039 0.000 1.054 106 L CA -0.481 54.358 54.840 -0.002 0.000 0.924 106 L CB 0.657 42.729 42.059 0.022 0.000 1.295 106 L HN 0.756 nan 8.230 nan 0.000 0.441 107 V N 2.012 121.883 119.914 -0.072 0.000 2.343 107 V HA -0.130 3.990 4.120 0.000 0.000 0.247 107 V C 0.941 176.999 176.094 -0.060 0.000 1.051 107 V CA 1.350 63.602 62.300 -0.079 0.000 1.036 107 V CB -0.429 31.327 31.823 -0.112 0.000 0.654 107 V HN 0.722 nan 8.190 nan 0.000 0.451 108 N N -0.638 118.023 118.700 -0.064 0.000 2.576 108 N HA 0.316 5.056 4.740 0.000 0.000 0.269 108 N C 0.443 175.921 175.510 -0.052 0.000 1.058 108 N CA -0.247 52.780 53.050 -0.039 0.000 0.860 108 N CB 1.443 39.900 38.487 -0.050 0.000 1.249 108 N HN 0.151 nan 8.380 nan 0.000 0.525 109 I N 1.491 122.054 120.570 -0.012 0.000 2.381 109 I HA -0.286 3.884 4.170 0.000 0.000 0.255 109 I C 2.127 178.088 176.117 -0.259 0.000 1.140 109 I CA 1.089 62.355 61.300 -0.056 0.000 1.404 109 I CB 0.117 38.170 38.000 0.089 0.000 1.075 109 I HN 0.651 nan 8.210 nan 0.000 0.433 110 E N 1.155 121.194 120.200 -0.267 0.000 2.130 110 E HA -0.274 4.076 4.350 0.000 0.000 0.196 110 E C 1.735 178.087 176.600 -0.415 0.000 0.998 110 E CA 1.879 57.938 56.400 -0.568 0.000 0.806 110 E CB 0.011 29.587 29.700 -0.205 0.000 0.738 110 E HN 0.596 nan 8.360 nan 0.000 0.459 111 N N 0.185 118.741 118.700 -0.241 0.000 2.216 111 N HA -0.135 4.606 4.740 0.000 0.000 0.183 111 N C 1.688 177.083 175.510 -0.192 0.000 1.017 111 N CA 0.749 53.692 53.050 -0.178 0.000 0.861 111 N CB -0.174 38.243 38.487 -0.117 0.000 0.986 111 N HN 0.093 nan 8.380 nan 0.000 0.428 112 L N 0.796 121.887 121.223 -0.219 0.000 2.013 112 L HA -0.134 4.206 4.340 0.000 0.000 0.212 112 L C 1.746 178.399 176.870 -0.361 0.000 1.073 112 L CA 1.547 56.244 54.840 -0.239 0.000 0.753 112 L CB -0.595 41.319 42.059 -0.241 0.000 0.890 112 L HN 0.007 nan 8.230 nan 0.000 0.432 113 V N -0.310 119.270 119.914 -0.557 0.000 2.343 113 V HA -0.287 3.833 4.120 0.000 0.000 0.247 113 V C 2.608 178.489 176.094 -0.355 0.000 1.051 113 V CA 2.034 63.931 62.300 -0.672 0.000 1.036 113 V CB -0.732 30.598 31.823 -0.823 0.000 0.654 113 V HN 0.466 nan 8.190 nan 0.000 0.451 114 K N -0.111 120.118 120.400 -0.286 0.000 2.063 114 K HA -0.185 4.135 4.320 0.000 0.000 0.208 114 K C 2.386 178.940 176.600 -0.077 0.000 1.048 114 K CA 1.516 57.713 56.287 -0.150 0.000 0.928 114 K CB -0.258 32.167 32.500 -0.124 0.000 0.713 114 K HN 0.415 nan 8.250 nan 0.000 0.442 115 R N 0.400 120.866 120.500 -0.057 0.000 2.096 115 R HA -0.091 4.249 4.340 0.000 0.000 0.235 115 R C 2.306 178.676 176.300 0.117 0.000 1.127 115 R CA 1.117 57.252 56.100 0.058 0.000 0.968 115 R CB -0.332 30.020 30.300 0.088 0.000 0.861 115 R HN 0.022 nan 8.270 nan 0.000 0.440 116 V N 0.893 120.835 119.914 0.048 0.000 2.358 116 V HA -0.191 3.929 4.120 0.000 0.000 0.246 116 V C 2.424 178.448 176.094 -0.117 0.000 1.047 116 V CA 1.898 64.185 62.300 -0.022 0.000 1.035 116 V CB -0.623 31.215 31.823 0.024 0.000 0.658 116 V HN 0.376 nan 8.190 nan 0.000 0.452 117 A N -0.202 122.576 122.820 -0.069 0.000 1.972 117 A HA -0.226 4.094 4.320 0.000 0.000 0.219 117 A C 1.939 179.506 177.584 -0.028 0.000 1.169 117 A CA 1.922 53.935 52.037 -0.040 0.000 0.635 117 A CB -0.508 18.479 19.000 -0.023 0.000 0.810 117 A HN 0.538 nan 8.150 nan 0.000 0.446 118 D N -1.005 119.382 120.400 -0.022 0.000 2.149 118 D HA -0.108 4.532 4.640 0.000 0.000 0.201 118 D C 2.064 178.370 176.300 0.011 0.000 0.972 118 D CA 1.533 55.543 54.000 0.015 0.000 0.835 118 D CB -0.341 40.481 40.800 0.036 0.000 0.966 118 D HN 0.521 nan 8.370 nan 0.000 0.476 119 Q N 0.263 120.005 119.800 -0.097 0.000 2.096 119 Q HA -0.091 4.250 4.340 0.000 0.000 0.204 119 Q C 2.002 177.943 176.000 -0.099 0.000 0.982 119 Q CA 1.401 57.077 55.803 -0.212 0.000 0.850 119 Q CB -0.191 28.092 28.738 -0.758 0.000 0.901 119 Q HN 0.277 nan 8.270 nan 0.000 0.422 120 M N -0.572 118.963 119.600 -0.109 0.000 2.156 120 M HA -0.131 4.349 4.480 0.000 0.000 0.264 120 M C 2.271 178.661 176.300 0.150 0.000 1.067 120 M CA 1.485 56.807 55.300 0.038 0.000 1.131 120 M CB -0.308 32.273 32.600 -0.032 0.000 1.368 120 M HN 0.257 nan 8.290 nan 0.000 0.416 121 Q N 0.955 120.818 119.800 0.104 0.000 2.124 121 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 121 Q C 1.823 177.928 176.000 0.175 0.000 0.977 121 Q CA 1.710 57.580 55.803 0.113 0.000 0.850 121 Q CB -0.232 28.553 28.738 0.078 0.000 0.901 121 Q HN 0.584 nan 8.270 nan 0.000 0.429 122 Q N -0.723 119.225 119.800 0.247 0.000 2.112 122 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 122 Q C 1.326 177.562 176.000 0.394 0.000 0.987 122 Q CA 1.471 57.495 55.803 0.369 0.000 0.858 122 Q CB -0.110 28.850 28.738 0.371 0.000 0.905 122 Q HN 0.465 nan 8.270 nan 0.000 0.420 123 Y N -0.374 120.001 120.300 0.125 0.000 2.553 123 Y HA -0.041 4.509 4.550 0.000 0.000 0.303 123 Y C 1.920 177.836 175.900 0.028 0.000 1.194 123 Y CA 1.109 59.247 58.100 0.063 0.000 1.305 123 Y CB -0.014 38.436 38.460 -0.017 0.000 1.045 123 Y HN 0.152 nan 8.280 nan 0.000 0.514 124 T N -4.468 110.172 114.554 0.143 0.000 3.085 124 T HA 0.120 4.470 4.350 0.000 0.000 0.264 124 T C 1.208 175.867 174.700 -0.068 0.000 1.019 124 T CA 0.114 62.227 62.100 0.021 0.000 0.910 124 T CB 0.309 69.181 68.868 0.007 0.000 1.059 124 T HN 0.353 nan 8.240 nan 0.000 0.542 125 Q N -0.558 119.200 119.800 -0.070 0.000 2.254 125 Q HA 0.317 4.657 4.340 0.000 0.000 0.259 125 Q C -0.978 174.747 176.000 -0.457 0.000 0.815 125 Q CA -0.312 55.326 55.803 -0.275 0.000 0.961 125 Q CB 0.821 29.351 28.738 -0.347 0.000 1.140 125 Q HN 0.633 nan 8.270 nan 0.000 0.502 126 Y N 0.037 120.283 120.300 -0.089 0.000 2.331 126 Y HA 0.575 5.126 4.550 0.000 0.000 0.338 126 Y C 0.789 176.616 175.900 -0.122 0.000 0.992 126 Y CA -0.733 57.305 58.100 -0.103 0.000 1.121 126 Y CB 1.556 39.940 38.460 -0.125 0.000 1.184 126 Y HN 0.049 nan 8.280 nan 0.000 0.469 127 G N 0.733 109.542 108.800 0.015 0.000 2.614 127 G HA2 0.371 4.331 3.960 0.000 0.000 0.239 127 G HA3 0.371 4.331 3.960 0.000 0.000 0.239 127 G C 0.901 175.788 174.900 -0.021 0.000 1.240 127 G CA 0.230 45.319 45.100 -0.017 0.000 0.842 127 G HN 1.255 nan 8.290 nan 0.000 0.584 128 G N -1.652 107.123 108.800 -0.042 0.000 2.213 128 G HA2 0.013 3.973 3.960 0.000 0.000 0.226 128 G HA3 0.013 3.973 3.960 0.000 0.000 0.226 128 G C 0.312 175.157 174.900 -0.091 0.000 0.992 128 G CA 0.751 45.817 45.100 -0.056 0.000 0.632 128 G HN 2.115 nan 8.290 nan 0.000 0.511 129 V N -1.774 118.067 119.914 -0.122 0.000 3.040 129 V HA 0.953 5.073 4.120 0.000 0.000 0.312 129 V C 0.031 176.074 176.094 -0.084 0.000 1.115 129 V CA -0.784 61.422 62.300 -0.157 0.000 0.998 129 V CB 1.651 33.223 31.823 -0.419 0.000 1.042 129 V HN 0.909 nan 8.190 nan 0.000 0.433 130 R N 1.346 121.820 120.500 -0.044 0.000 2.674 130 R HA 0.805 5.145 4.340 0.000 0.000 0.266 130 R C -2.819 173.487 176.300 0.009 0.000 1.016 130 R CA -1.820 54.271 56.100 -0.014 0.000 1.062 130 R CB 0.896 31.190 30.300 -0.010 0.000 1.142 130 R HN 0.476 nan 8.270 nan 0.000 0.517 131 P HA 0.020 nan 4.420 nan 0.000 0.272 131 P C -1.147 176.128 177.300 -0.042 0.000 1.240 131 P CA -0.189 62.937 63.100 0.043 0.000 0.791 131 P CB 0.214 31.959 31.700 0.075 0.000 0.978 132 Y N -0.332 119.980 120.300 0.021 0.000 2.442 132 Y HA 0.307 4.857 4.550 0.000 0.000 0.330 132 Y C 1.834 177.735 175.900 0.002 0.000 1.129 132 Y CA 0.260 58.347 58.100 -0.021 0.000 1.365 132 Y CB -0.021 38.385 38.460 -0.090 0.000 1.233 132 Y HN 0.376 nan 8.280 nan 0.000 0.529 133 G N 3.387 112.272 108.800 0.141 0.000 3.541 133 G HA2 0.415 4.375 3.960 0.000 0.000 0.253 133 G HA3 0.415 4.375 3.960 0.000 0.000 0.253 133 G C -0.900 174.047 174.900 0.079 0.000 1.017 133 G CA -0.095 45.062 45.100 0.096 0.000 1.832 133 G HN 0.403 nan 8.290 nan 0.000 0.649 134 V N -0.203 119.759 119.914 0.081 0.000 2.888 134 V HA 0.555 4.675 4.120 0.000 0.000 0.309 134 V C -0.265 175.841 176.094 0.020 0.000 1.114 134 V CA -0.785 61.536 62.300 0.035 0.000 0.940 134 V CB 2.203 34.034 31.823 0.013 0.000 1.021 134 V HN 0.287 nan 8.190 nan 0.000 0.426 135 S N 3.589 119.288 115.700 -0.002 0.000 2.537 135 S HA 0.896 5.366 4.470 0.000 0.000 0.301 135 S C -0.951 173.617 174.600 -0.053 0.000 1.092 135 S CA -0.502 57.694 58.200 -0.007 0.000 1.048 135 S CB 1.511 64.710 63.200 -0.001 0.000 1.053 135 S HN 0.463 nan 8.310 nan 0.000 0.501 136 L N 2.358 123.548 121.223 -0.055 0.000 2.381 136 L HA 0.636 4.976 4.340 0.000 0.000 0.268 136 L C -0.787 176.001 176.870 -0.136 0.000 0.997 136 L CA -0.293 54.439 54.840 -0.180 0.000 0.818 136 L CB 1.312 43.183 42.059 -0.313 0.000 1.310 136 L HN 0.538 nan 8.230 nan 0.000 0.416 137 I N 1.983 122.425 120.570 -0.213 0.000 2.377 137 I HA 0.428 4.598 4.170 0.000 0.000 0.293 137 I C -0.997 174.982 176.117 -0.229 0.000 0.987 137 I CA -0.223 61.018 61.300 -0.098 0.000 1.185 137 I CB 1.204 39.159 38.000 -0.076 0.000 1.341 137 I HN 0.336 nan 8.210 nan 0.000 0.455 138 F N 4.567 124.595 119.950 0.130 0.000 2.482 138 F HA 0.740 5.267 4.527 0.000 0.000 0.331 138 F C 0.252 176.174 175.800 0.203 0.000 1.115 138 F CA -0.503 57.587 58.000 0.150 0.000 0.955 138 F CB 1.922 41.024 39.000 0.170 0.000 1.136 138 F HN 0.411 nan 8.300 nan 0.000 0.452 139 A N 2.129 125.162 122.820 0.356 0.000 2.422 139 A HA 0.944 5.264 4.320 0.000 0.000 0.302 139 A C -0.513 177.311 177.584 0.399 0.000 1.041 139 A CA -0.179 52.052 52.037 0.323 0.000 0.708 139 A CB 1.522 20.675 19.000 0.254 0.000 1.257 139 A HN 1.084 nan 8.150 nan 0.000 0.414 140 G N 0.305 109.291 108.800 0.311 0.000 2.430 140 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 140 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 140 G C -1.711 173.281 174.900 0.154 0.000 1.330 140 G CA -0.602 44.681 45.100 0.304 0.000 0.813 140 G HN 0.651 nan 8.290 nan 0.000 0.487 141 I N 1.776 122.428 120.570 0.136 0.000 2.441 141 I HA 0.518 4.689 4.170 0.000 0.000 0.295 141 I C -0.650 175.497 176.117 0.051 0.000 0.994 141 I CA -0.572 60.763 61.300 0.058 0.000 1.144 141 I CB 1.241 39.254 38.000 0.022 0.000 1.314 141 I HN 0.832 nan 8.210 nan 0.000 0.445 142 D N 3.632 124.042 120.400 0.018 0.000 2.837 142 D HA 0.209 4.849 4.640 0.000 0.000 0.294 142 D C 0.250 176.528 176.300 -0.037 0.000 1.158 142 D CA -0.479 53.513 54.000 -0.013 0.000 1.073 142 D CB 0.705 41.517 40.800 0.021 0.000 1.419 142 D HN 0.382 nan 8.370 nan 0.000 0.584 143 Q N -0.994 118.780 119.800 -0.044 0.000 2.364 143 Q HA 0.039 4.379 4.340 0.000 0.000 0.207 143 Q C 1.596 177.578 176.000 -0.030 0.000 0.970 143 Q CA 0.782 56.558 55.803 -0.046 0.000 0.888 143 Q CB -0.126 28.581 28.738 -0.052 0.000 0.951 143 Q HN 0.438 nan 8.270 nan 0.000 0.469 144 I N -0.794 119.767 120.570 -0.015 0.000 2.500 144 I HA -0.031 4.139 4.170 0.000 0.000 0.252 144 I C 1.221 177.331 176.117 -0.013 0.000 1.142 144 I CA 1.182 62.477 61.300 -0.008 0.000 1.451 144 I CB 0.123 38.129 38.000 0.011 0.000 1.093 144 I HN 0.225 nan 8.210 nan 0.000 0.430 145 G N -0.917 107.876 108.800 -0.013 0.000 2.302 145 G HA2 0.073 4.033 3.960 0.000 0.000 0.264 145 G HA3 0.073 4.033 3.960 0.000 0.000 0.264 145 G C -3.053 171.834 174.900 -0.022 0.000 1.335 145 G CA -0.965 44.120 45.100 -0.025 0.000 0.982 145 G HN -0.219 nan 8.290 nan 0.000 0.473 146 P HA 0.527 nan 4.420 nan 0.000 0.281 146 P C -0.676 176.606 177.300 -0.030 0.000 1.252 146 P CA -0.145 62.923 63.100 -0.054 0.000 0.778 146 P CB 0.863 32.483 31.700 -0.134 0.000 0.895 147 R N 2.768 123.280 120.500 0.020 0.000 2.803 147 R HA 0.759 5.099 4.340 0.000 0.000 0.276 147 R C -1.137 175.175 176.300 0.019 0.000 0.978 147 R CA -1.113 54.993 56.100 0.009 0.000 0.939 147 R CB 1.451 31.873 30.300 0.204 0.000 1.179 147 R HN 0.382 nan 8.270 nan 0.000 0.472 148 L N 2.094 123.213 121.223 -0.173 0.000 2.596 148 L HA 0.515 4.855 4.340 0.000 0.000 0.265 148 L C -1.835 174.920 176.870 -0.192 0.000 0.962 148 L CA -0.249 54.567 54.840 -0.040 0.000 0.891 148 L CB 1.073 43.129 42.059 -0.004 0.000 1.248 148 L HN 0.508 nan 8.230 nan 0.000 0.410 149 F N 2.386 122.478 119.950 0.237 0.000 2.561 149 F HA 0.670 5.197 4.527 0.000 0.000 0.321 149 F C -0.055 175.924 175.800 0.298 0.000 1.065 149 F CA -0.470 57.696 58.000 0.278 0.000 0.934 149 F CB 1.934 41.063 39.000 0.216 0.000 1.215 149 F HN 0.597 nan 8.300 nan 0.000 0.471 150 D N -0.072 120.641 120.400 0.521 0.000 2.467 150 D HA 0.589 5.229 4.640 0.000 0.000 0.245 150 D C -1.361 175.141 176.300 0.338 0.000 1.038 150 D CA -0.818 53.384 54.000 0.337 0.000 1.038 150 D CB 1.808 42.697 40.800 0.147 0.000 1.278 150 D HN 0.661 nan 8.370 nan 0.000 0.564 151 C N 1.812 121.251 119.300 0.231 0.000 2.989 151 C HA 0.550 5.010 4.460 0.000 0.000 0.397 151 C C -1.793 173.266 174.990 0.114 0.000 1.022 151 C CA -0.449 58.681 59.018 0.188 0.000 1.232 151 C CB 0.294 28.183 27.740 0.250 0.000 1.638 151 C HN 0.810 nan 8.230 nan 0.000 0.534 152 D N 4.930 125.385 120.400 0.092 0.000 2.506 152 D HA 0.561 5.201 4.640 0.000 0.000 0.254 152 D C -2.209 174.128 176.300 0.061 0.000 1.089 152 D CA -1.651 52.390 54.000 0.068 0.000 1.050 152 D CB 0.928 41.770 40.800 0.070 0.000 1.221 152 D HN 0.222 nan 8.370 nan 0.000 0.589 153 P HA -0.010 nan 4.420 nan 0.000 0.221 153 P C 0.918 178.266 177.300 0.079 0.000 1.145 153 P CA 1.952 65.102 63.100 0.085 0.000 0.795 153 P CB -0.001 31.751 31.700 0.086 0.000 0.775 154 A N -0.991 121.864 122.820 0.059 0.000 2.169 154 A HA 0.375 4.695 4.320 0.000 0.000 0.212 154 A C 1.746 179.359 177.584 0.049 0.000 1.153 154 A CA 0.971 53.035 52.037 0.045 0.000 0.756 154 A CB -1.171 17.847 19.000 0.030 0.000 0.813 154 A HN 0.247 nan 8.150 nan 0.000 0.471 155 G N -1.383 107.448 108.800 0.052 0.000 2.132 155 G HA2 -0.208 3.752 3.960 0.000 0.000 0.234 155 G HA3 -0.208 3.752 3.960 0.000 0.000 0.234 155 G C 0.284 175.211 174.900 0.045 0.000 0.989 155 G CA 0.345 45.470 45.100 0.042 0.000 0.676 155 G HN 0.589 nan 8.290 nan 0.000 0.522 156 T N 1.048 115.637 114.554 0.057 0.000 2.814 156 T HA 0.572 4.923 4.350 0.000 0.000 0.297 156 T C 0.661 175.418 174.700 0.095 0.000 0.956 156 T CA 0.309 62.449 62.100 0.066 0.000 1.123 156 T CB 1.352 70.261 68.868 0.068 0.000 0.902 156 T HN 0.326 nan 8.240 nan 0.000 0.528 157 I N 3.561 124.189 120.570 0.096 0.000 2.562 157 I HA 0.453 4.623 4.170 0.000 0.000 0.301 157 I C -0.056 176.157 176.117 0.160 0.000 1.003 157 I CA -0.834 60.554 61.300 0.147 0.000 1.127 157 I CB 2.011 40.072 38.000 0.102 0.000 1.304 157 I HN 0.614 nan 8.210 nan 0.000 0.446 158 N N 2.921 121.762 118.700 0.235 0.000 2.331 158 N HA 0.251 4.991 4.740 0.000 0.000 0.280 158 N C -1.551 173.950 175.510 -0.015 0.000 1.155 158 N CA -0.817 52.247 53.050 0.023 0.000 0.822 158 N CB 2.325 40.675 38.487 -0.229 0.000 1.619 158 N HN 0.517 nan 8.380 nan 0.000 0.476 159 E N 1.365 121.397 120.200 -0.279 0.000 2.216 159 E HA 0.358 4.708 4.350 0.000 0.000 0.279 159 E C -1.297 174.970 176.600 -0.554 0.000 0.997 159 E CA -0.317 55.781 56.400 -0.504 0.000 0.817 159 E CB 0.826 30.165 29.700 -0.602 0.000 1.096 159 E HN 0.438 nan 8.360 nan 0.000 0.393 160 Y N 1.632 121.786 120.300 -0.245 0.000 2.605 160 Y HA 0.270 4.820 4.550 0.000 0.000 0.343 160 Y C 0.874 176.672 175.900 -0.170 0.000 1.036 160 Y CA -0.803 57.199 58.100 -0.163 0.000 1.065 160 Y CB 1.600 39.982 38.460 -0.130 0.000 1.288 160 Y HN 0.434 nan 8.280 nan 0.000 0.481 161 K N 1.017 121.432 120.400 0.025 0.000 2.166 161 K HA 0.484 4.804 4.320 0.000 0.000 0.201 161 K C -0.239 176.218 176.600 -0.239 0.000 1.052 161 K CA 0.858 57.105 56.287 -0.066 0.000 0.969 161 K CB 0.462 32.943 32.500 -0.032 0.000 0.761 161 K HN 0.584 nan 8.250 nan 0.000 0.459 162 A N 0.105 122.763 122.820 -0.269 0.000 2.589 162 A HA 0.595 4.915 4.320 0.000 0.000 0.296 162 A C -0.931 176.501 177.584 -0.252 0.000 1.062 162 A CA -0.532 51.316 52.037 -0.314 0.000 0.686 162 A CB 2.015 20.655 19.000 -0.601 0.000 1.282 162 A HN -0.051 nan 8.150 nan 0.000 0.404 163 T N -0.780 113.594 114.554 -0.300 0.000 2.718 163 T HA 0.822 5.172 4.350 0.000 0.000 0.306 163 T C -1.231 173.297 174.700 -0.286 0.000 1.485 163 T CA 0.458 62.288 62.100 -0.450 0.000 0.997 163 T CB 1.491 69.715 68.868 -1.072 0.000 1.504 163 T HN 2.394 nan 8.240 nan 0.000 0.497 164 A N 1.227 123.891 122.820 -0.259 0.000 2.569 164 A HA 0.962 5.282 4.320 0.000 0.000 0.290 164 A C -1.352 176.145 177.584 -0.144 0.000 1.136 164 A CA -0.778 51.159 52.037 -0.166 0.000 0.710 164 A CB 1.166 20.096 19.000 -0.117 0.000 1.303 164 A HN 1.280 nan 8.150 nan 0.000 0.413 165 I N -2.891 117.617 120.570 -0.104 0.000 2.994 165 I HA 0.907 5.077 4.170 0.000 0.000 0.306 165 I C 0.179 176.261 176.117 -0.059 0.000 1.195 165 I CA -0.264 60.991 61.300 -0.076 0.000 1.001 165 I CB 2.010 39.966 38.000 -0.073 0.000 1.244 165 I HN 2.141 nan 8.210 nan 0.000 0.437 166 G N 2.827 111.603 108.800 -0.040 0.000 2.549 166 G HA2 -0.149 3.811 3.960 0.000 0.000 0.404 166 G HA3 -0.149 3.811 3.960 0.000 0.000 0.404 166 G C 0.308 175.193 174.900 -0.025 0.000 1.292 166 G CA 0.017 45.097 45.100 -0.032 0.000 0.935 166 G HN 1.386 nan 8.290 nan 0.000 0.512 167 S N -0.778 114.908 115.700 -0.022 0.000 2.359 167 S HA 0.058 4.528 4.470 0.000 0.000 0.224 167 S C 2.363 176.953 174.600 -0.017 0.000 1.035 167 S CA 2.235 60.426 58.200 -0.016 0.000 1.018 167 S CB -0.600 62.591 63.200 -0.016 0.000 0.876 167 S HN 2.193 nan 8.310 nan 0.000 0.448 168 G N 1.215 109.999 108.800 -0.027 0.000 3.210 168 G HA2 0.098 4.058 3.960 0.000 0.000 0.220 168 G HA3 0.098 4.058 3.960 0.000 0.000 0.220 168 G C 0.986 175.868 174.900 -0.030 0.000 1.200 168 G CA -0.091 44.992 45.100 -0.028 0.000 0.834 168 G HN 0.498 nan 8.290 nan 0.000 0.524 169 K N 0.710 121.093 120.400 -0.028 0.000 2.034 169 K HA -0.181 4.139 4.320 0.000 0.000 0.214 169 K C 1.670 178.259 176.600 -0.017 0.000 1.051 169 K CA 1.906 58.173 56.287 -0.033 0.000 0.931 169 K CB -0.023 32.460 32.500 -0.029 0.000 0.715 169 K HN 0.178 nan 8.250 nan 0.000 0.446 170 D N -0.004 120.395 120.400 -0.001 0.000 2.117 170 D HA -0.108 4.532 4.640 0.000 0.000 0.198 170 D C 1.836 178.154 176.300 0.029 0.000 0.982 170 D CA 1.223 55.232 54.000 0.015 0.000 0.828 170 D CB -0.351 40.461 40.800 0.020 0.000 0.967 170 D HN 0.344 nan 8.370 nan 0.000 0.464 171 A N 0.982 123.817 122.820 0.025 0.000 1.859 171 A HA -0.193 4.127 4.320 0.000 0.000 0.217 171 A C 2.563 180.184 177.584 0.062 0.000 1.198 171 A CA 1.820 53.882 52.037 0.042 0.000 0.629 171 A CB -0.971 18.039 19.000 0.016 0.000 0.830 171 A HN 0.153 nan 8.150 nan 0.000 0.446 172 V N -0.442 119.479 119.914 0.012 0.000 2.407 172 V HA -0.221 3.899 4.120 0.000 0.000 0.248 172 V C 2.540 178.671 176.094 0.062 0.000 1.055 172 V CA 1.940 64.239 62.300 -0.001 0.000 1.049 172 V CB -0.740 31.047 31.823 -0.060 0.000 0.662 172 V HN 0.380 nan 8.190 nan 0.000 0.455 173 V N 0.903 120.838 119.914 0.036 0.000 2.379 173 V HA -0.186 3.934 4.120 0.000 0.000 0.245 173 V C 2.634 178.775 176.094 0.079 0.000 1.044 173 V CA 2.127 64.447 62.300 0.033 0.000 1.036 173 V CB -0.645 31.180 31.823 0.003 0.000 0.664 173 V HN 0.748 nan 8.190 nan 0.000 0.453 174 S N 0.111 115.865 115.700 0.090 0.000 2.383 174 S HA -0.204 4.266 4.470 0.000 0.000 0.227 174 S C 1.935 176.605 174.600 0.117 0.000 1.026 174 S CA 1.406 59.658 58.200 0.086 0.000 0.981 174 S CB -0.779 62.463 63.200 0.070 0.000 0.818 174 S HN 0.495 nan 8.310 nan 0.000 0.472 175 F N 2.461 122.420 119.950 0.015 0.000 2.134 175 F HA 0.075 4.602 4.527 0.000 0.000 0.299 175 F C 1.880 177.705 175.800 0.041 0.000 1.097 175 F CA 1.101 59.115 58.000 0.023 0.000 1.264 175 F CB -0.356 38.654 39.000 0.016 0.000 1.001 175 F HN 0.126 nan 8.300 nan 0.000 0.479 176 L N -0.308 121.124 121.223 0.348 0.000 2.156 176 L HA -0.144 4.197 4.340 0.000 0.000 0.208 176 L C 2.349 179.307 176.870 0.147 0.000 1.095 176 L CA 1.266 56.263 54.840 0.261 0.000 0.770 176 L CB -0.639 41.516 42.059 0.161 0.000 0.914 176 L HN 0.111 nan 8.230 nan 0.000 0.439 177 E N -0.023 120.231 120.200 0.090 0.000 2.118 177 E HA -0.222 4.128 4.350 0.000 0.000 0.195 177 E C 2.342 178.961 176.600 0.031 0.000 0.992 177 E CA 1.224 57.663 56.400 0.064 0.000 0.804 177 E CB 0.165 29.893 29.700 0.047 0.000 0.741 177 E HN 0.323 nan 8.360 nan 0.000 0.458 178 R N -0.025 120.455 120.500 -0.034 0.000 2.055 178 R HA -0.048 4.293 4.340 0.000 0.000 0.228 178 R C 1.906 178.138 176.300 -0.114 0.000 1.143 178 R CA 1.192 57.231 56.100 -0.102 0.000 0.945 178 R CB -0.035 30.141 30.300 -0.206 0.000 0.841 178 R HN 0.101 nan 8.270 nan 0.000 0.429 179 E N -0.095 119.994 120.200 -0.185 0.000 2.447 179 E HA -0.038 4.312 4.350 0.000 0.000 0.195 179 E C -0.087 176.532 176.600 0.032 0.000 1.028 179 E CA 0.001 56.315 56.400 -0.144 0.000 0.876 179 E CB -0.086 29.434 29.700 -0.301 0.000 0.885 179 E HN 0.223 nan 8.360 nan 0.000 0.500 180 Y N 2.318 122.620 120.300 0.002 0.000 2.425 180 Y HA 0.129 4.679 4.550 0.000 0.000 0.331 180 Y C -0.029 175.891 175.900 0.033 0.000 1.157 180 Y CA 0.237 58.365 58.100 0.047 0.000 1.372 180 Y CB 0.469 38.969 38.460 0.067 0.000 1.253 180 Y HN -0.324 nan 8.280 nan 0.000 0.536 181 K N 5.081 125.040 120.400 -0.736 0.000 2.371 181 K HA 0.259 4.579 4.320 0.000 0.000 0.251 181 K C -0.953 175.105 176.600 -0.904 0.000 0.934 181 K CA -0.916 54.995 56.287 -0.628 0.000 0.798 181 K CB 1.781 34.119 32.500 -0.269 0.000 1.204 181 K HN 0.707 nan 8.250 nan 0.000 0.427 182 E N 1.789 121.700 120.200 -0.481 0.000 2.390 182 E HA 0.027 4.377 4.350 0.000 0.000 0.261 182 E C -0.212 176.333 176.600 -0.092 0.000 1.076 182 E CA -0.183 56.099 56.400 -0.196 0.000 0.905 182 E CB 0.299 29.991 29.700 -0.014 0.000 0.984 182 E HN 0.532 nan 8.360 nan 0.000 0.427 183 N N 0.275 118.984 118.700 0.014 0.000 2.782 183 N HA -0.195 4.545 4.740 0.000 0.000 0.251 183 N C -0.460 175.094 175.510 0.073 0.000 1.101 183 N CA 0.611 53.695 53.050 0.057 0.000 0.764 183 N CB -1.602 36.901 38.487 0.027 0.000 1.122 183 N HN 0.443 nan 8.380 nan 0.000 0.561 184 L N 0.939 122.202 121.223 0.066 0.000 2.506 184 L HA 0.125 4.465 4.340 0.000 0.000 0.281 184 L C -1.384 175.557 176.870 0.118 0.000 1.228 184 L CA -0.956 53.918 54.840 0.057 0.000 0.850 184 L CB -0.125 41.944 42.059 0.017 0.000 1.110 184 L HN -0.114 nan 8.230 nan 0.000 0.496 185 P HA -0.009 nan 4.420 nan 0.000 0.271 185 P C 0.345 177.559 177.300 -0.144 0.000 1.233 185 P CA -0.287 62.837 63.100 0.041 0.000 0.789 185 P CB 0.570 32.286 31.700 0.027 0.000 0.951 186 E N 1.390 121.414 120.200 -0.293 0.000 2.038 186 E HA -0.256 4.094 4.350 0.000 0.000 0.195 186 E C 1.417 177.816 176.600 -0.335 0.000 1.000 186 E CA 1.523 57.478 56.400 -0.741 0.000 0.803 186 E CB -0.141 29.275 29.700 -0.474 0.000 0.750 186 E HN 0.302 nan 8.360 nan 0.000 0.448 187 K N 0.149 120.509 120.400 -0.065 0.000 2.103 187 K HA -0.186 4.134 4.320 0.000 0.000 0.207 187 K C 2.164 178.839 176.600 0.126 0.000 1.048 187 K CA 1.566 57.939 56.287 0.142 0.000 0.930 187 K CB -0.103 32.501 32.500 0.174 0.000 0.716 187 K HN 0.268 nan 8.250 nan 0.000 0.444 188 E N 0.469 120.685 120.200 0.027 0.000 2.107 188 E HA -0.130 4.220 4.350 0.000 0.000 0.191 188 E C 2.054 178.655 176.600 0.002 0.000 0.982 188 E CA 0.805 57.225 56.400 0.034 0.000 0.809 188 E CB -0.049 29.661 29.700 0.017 0.000 0.756 188 E HN 0.305 nan 8.360 nan 0.000 0.459 189 A N 0.907 123.676 122.820 -0.085 0.000 1.883 189 A HA -0.181 4.139 4.320 0.000 0.000 0.217 189 A C 2.490 180.012 177.584 -0.103 0.000 1.186 189 A CA 1.407 53.395 52.037 -0.082 0.000 0.624 189 A CB -0.795 18.073 19.000 -0.221 0.000 0.822 189 A HN 0.129 nan 8.150 nan 0.000 0.444 190 V N -0.355 119.434 119.914 -0.209 0.000 2.343 190 V HA -0.236 3.884 4.120 0.000 0.000 0.247 190 V C 2.725 178.686 176.094 -0.222 0.000 1.051 190 V CA 2.480 64.573 62.300 -0.345 0.000 1.036 190 V CB -1.325 30.082 31.823 -0.694 0.000 0.654 190 V HN 0.613 nan 8.190 nan 0.000 0.451 191 T N 0.406 114.956 114.554 -0.005 0.000 2.708 191 T HA -0.170 4.180 4.350 0.000 0.000 0.266 191 T C 1.916 176.655 174.700 0.066 0.000 1.037 191 T CA 1.759 63.935 62.100 0.127 0.000 1.146 191 T CB -0.366 68.622 68.868 0.200 0.000 0.865 191 T HN 0.294 nan 8.240 nan 0.000 0.435 192 L N 1.475 122.743 121.223 0.075 0.000 2.042 192 L HA 0.012 4.352 4.340 0.000 0.000 0.210 192 L C 2.492 179.401 176.870 0.065 0.000 1.076 192 L CA 2.096 57.016 54.840 0.134 0.000 0.749 192 L CB -1.214 40.944 42.059 0.166 0.000 0.893 192 L HN 0.303 nan 8.230 nan 0.000 0.432 193 G N -0.333 108.462 108.800 -0.008 0.000 2.402 193 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 193 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 193 G C 1.528 176.344 174.900 -0.141 0.000 1.162 193 G CA 0.849 45.904 45.100 -0.076 0.000 0.777 193 G HN 0.366 nan 8.290 nan 0.000 0.539 194 I N 0.885 121.379 120.570 -0.127 0.000 2.226 194 I HA -0.099 4.071 4.170 0.000 0.000 0.245 194 I C 2.615 178.646 176.117 -0.145 0.000 1.100 194 I CA 1.168 62.399 61.300 -0.115 0.000 1.374 194 I CB -0.856 37.118 38.000 -0.045 0.000 1.057 194 I HN 0.198 nan 8.210 nan 0.000 0.413 195 K N 0.792 121.108 120.400 -0.140 0.000 2.032 195 K HA -0.170 4.150 4.320 0.000 0.000 0.209 195 K C 2.211 178.409 176.600 -0.670 0.000 1.048 195 K CA 1.733 57.882 56.287 -0.230 0.000 0.927 195 K CB -0.146 32.345 32.500 -0.015 0.000 0.712 195 K HN 0.296 nan 8.250 nan 0.000 0.441 196 A N 1.282 123.575 122.820 -0.879 0.000 1.902 196 A HA -0.170 4.150 4.320 0.000 0.000 0.217 196 A C 2.067 179.313 177.584 -0.562 0.000 1.181 196 A CA 1.169 52.496 52.037 -1.184 0.000 0.623 196 A CB -0.528 18.149 19.000 -0.537 0.000 0.818 196 A HN 0.221 nan 8.150 nan 0.000 0.443 197 L N -0.119 120.901 121.223 -0.337 0.000 2.017 197 L HA -0.133 4.207 4.340 0.000 0.000 0.208 197 L C 2.262 179.023 176.870 -0.182 0.000 1.073 197 L CA 2.209 56.925 54.840 -0.208 0.000 0.745 197 L CB -0.604 41.362 42.059 -0.154 0.000 0.894 197 L HN 0.350 nan 8.230 nan 0.000 0.432 198 K N -0.757 119.531 120.400 -0.187 0.000 2.103 198 K HA -0.176 4.144 4.320 0.000 0.000 0.207 198 K C 2.111 178.638 176.600 -0.122 0.000 1.048 198 K CA 1.614 57.824 56.287 -0.128 0.000 0.930 198 K CB -0.355 32.085 32.500 -0.100 0.000 0.716 198 K HN 0.562 nan 8.250 nan 0.000 0.444 199 S N 0.404 115.983 115.700 -0.203 0.000 2.500 199 S HA -0.108 4.362 4.470 0.000 0.000 0.239 199 S C 1.752 176.322 174.600 -0.051 0.000 0.989 199 S CA 1.477 59.614 58.200 -0.105 0.000 0.951 199 S CB -0.206 62.923 63.200 -0.118 0.000 0.759 199 S HN 0.299 nan 8.310 nan 0.000 0.523 200 S N 0.164 115.817 115.700 -0.079 0.000 2.535 200 S HA 0.371 4.842 4.470 0.000 0.000 0.214 200 S C 0.432 175.012 174.600 -0.033 0.000 0.980 200 S CA -0.705 57.468 58.200 -0.045 0.000 0.907 200 S CB -0.507 62.658 63.200 -0.058 0.000 0.790 200 S HN 0.481 nan 8.310 nan 0.000 0.510 201 L N 2.606 123.806 121.223 -0.037 0.000 2.436 201 L HA 0.335 4.675 4.340 0.000 0.000 0.265 201 L C 0.177 177.039 176.870 -0.013 0.000 1.168 201 L CA -0.702 54.123 54.840 -0.026 0.000 0.815 201 L CB 0.414 42.455 42.059 -0.029 0.000 1.109 201 L HN 0.180 nan 8.230 nan 0.000 0.462 202 E N 2.261 122.455 120.200 -0.009 0.000 2.498 202 E HA 0.007 4.357 4.350 0.000 0.000 0.252 202 E C -0.252 176.346 176.600 -0.002 0.000 1.025 202 E CA -0.187 56.211 56.400 -0.004 0.000 0.938 202 E CB -0.015 29.683 29.700 -0.004 0.000 0.947 202 E HN 0.406 nan 8.360 nan 0.000 0.478 203 E N 0.977 121.178 120.200 0.002 0.000 2.418 203 E HA 0.279 4.629 4.350 0.000 0.000 0.261 203 E C 0.903 177.504 176.600 0.002 0.000 1.070 203 E CA -0.039 56.363 56.400 0.003 0.000 0.931 203 E CB 0.174 29.879 29.700 0.009 0.000 0.954 203 E HN 0.600 nan 8.360 nan 0.000 0.439 204 G N 0.563 109.364 108.800 0.002 0.000 2.295 204 G HA2 -0.329 3.631 3.960 0.000 0.000 0.287 204 G HA3 -0.329 3.631 3.960 0.000 0.000 0.287 204 G C -0.345 174.554 174.900 -0.001 0.000 1.055 204 G CA 0.495 45.595 45.100 0.001 0.000 0.922 204 G HN 0.687 nan 8.290 nan 0.000 0.503 205 E N -0.520 119.678 120.200 -0.003 0.000 2.307 205 E HA 0.383 4.734 4.350 0.000 0.000 0.280 205 E C -0.610 175.985 176.600 -0.008 0.000 0.900 205 E CA -0.646 55.750 56.400 -0.006 0.000 0.790 205 E CB 1.172 30.867 29.700 -0.008 0.000 1.261 205 E HN 0.333 nan 8.360 nan 0.000 0.405 206 E N 3.574 123.769 120.200 -0.007 0.000 2.249 206 E HA 0.235 4.585 4.350 0.000 0.000 0.280 206 E C -0.845 175.748 176.600 -0.011 0.000 1.016 206 E CA -0.786 55.610 56.400 -0.007 0.000 0.830 206 E CB 0.922 30.620 29.700 -0.003 0.000 1.081 206 E HN 0.350 nan 8.360 nan 0.000 0.395 207 L N 4.643 125.858 121.223 -0.014 0.000 2.369 207 L HA 0.192 4.532 4.340 0.000 0.000 0.279 207 L C -0.334 176.530 176.870 -0.010 0.000 1.108 207 L CA 0.501 55.330 54.840 -0.019 0.000 0.852 207 L CB 0.139 42.181 42.059 -0.027 0.000 1.169 207 L HN 0.482 nan 8.230 nan 0.000 0.452 208 K N 3.590 123.983 120.400 -0.011 0.000 2.117 208 K HA 0.570 4.890 4.320 0.000 0.000 0.240 208 K C -0.037 176.561 176.600 -0.004 0.000 1.031 208 K CA -0.356 55.928 56.287 -0.004 0.000 0.909 208 K CB 0.566 33.062 32.500 -0.005 0.000 1.097 208 K HN 0.782 nan 8.250 nan 0.000 0.492 209 A N 3.087 125.910 122.820 0.005 0.000 2.537 209 A HA 0.111 4.431 4.320 0.000 0.000 0.260 209 A C -1.999 175.581 177.584 -0.007 0.000 1.082 209 A CA -0.717 51.326 52.037 0.010 0.000 0.765 209 A CB -0.751 18.262 19.000 0.022 0.000 1.019 209 A HN 0.352 nan 8.150 nan 0.000 0.507 210 P HA 0.326 nan 4.420 nan 0.000 0.281 210 P C -0.527 176.744 177.300 -0.048 0.000 1.281 210 P CA -0.592 62.481 63.100 -0.045 0.000 0.811 210 P CB 0.833 32.490 31.700 -0.072 0.000 1.154 211 E N 0.010 120.172 120.200 -0.064 0.000 2.266 211 E HA 0.499 4.849 4.350 0.000 0.000 0.277 211 E C -0.367 176.157 176.600 -0.126 0.000 1.018 211 E CA -0.436 55.924 56.400 -0.067 0.000 0.840 211 E CB 0.758 30.422 29.700 -0.059 0.000 1.082 211 E HN 0.342 nan 8.360 nan 0.000 0.395 212 I N 1.544 122.019 120.570 -0.159 0.000 2.569 212 I HA 0.543 4.713 4.170 0.000 0.000 0.290 212 I C -0.801 175.175 176.117 -0.235 0.000 1.088 212 I CA -0.814 60.283 61.300 -0.338 0.000 1.047 212 I CB 1.993 39.547 38.000 -0.744 0.000 1.237 212 I HN 0.496 nan 8.210 nan 0.000 0.421 213 A N 4.126 126.870 122.820 -0.128 0.000 2.449 213 A HA 0.904 5.224 4.320 0.000 0.000 0.302 213 A C -0.661 177.060 177.584 0.228 0.000 1.048 213 A CA -0.496 51.617 52.037 0.127 0.000 0.708 213 A CB 1.995 21.088 19.000 0.154 0.000 1.274 213 A HN 0.739 nan 8.150 nan 0.000 0.410 214 S N 1.063 116.965 115.700 0.337 0.000 2.588 214 S HA 0.850 5.320 4.470 0.000 0.000 0.275 214 S C -0.923 173.636 174.600 -0.068 0.000 1.130 214 S CA -0.565 57.769 58.200 0.223 0.000 0.855 214 S CB 1.469 64.868 63.200 0.332 0.000 1.116 214 S HN 1.485 nan 8.310 nan 0.000 0.472 215 I N 1.795 122.215 120.570 -0.250 0.000 2.692 215 I HA 0.635 4.805 4.170 0.000 0.000 0.293 215 I C -1.183 174.835 176.117 -0.165 0.000 1.200 215 I CA -0.293 60.780 61.300 -0.379 0.000 1.036 215 I CB 2.305 39.747 38.000 -0.930 0.000 1.258 215 I HN 1.086 nan 8.210 nan 0.000 0.421 216 T N 3.399 117.911 114.554 -0.070 0.000 2.908 216 T HA 0.572 4.922 4.350 0.000 0.000 0.290 216 T C -0.272 174.403 174.700 -0.042 0.000 1.034 216 T CA -0.738 61.326 62.100 -0.060 0.000 1.010 216 T CB 1.721 70.623 68.868 0.057 0.000 1.068 216 T HN 0.299 nan 8.240 nan 0.000 0.481 217 V N 2.077 121.957 119.914 -0.056 0.000 2.752 217 V HA 0.332 4.452 4.120 0.000 0.000 0.306 217 V C 1.852 177.949 176.094 0.006 0.000 1.099 217 V CA 1.518 63.801 62.300 -0.029 0.000 1.240 217 V CB -0.156 31.644 31.823 -0.038 0.000 0.887 217 V HN 1.581 nan 8.190 nan 0.000 0.499 218 G N 3.341 112.151 108.800 0.017 0.000 2.155 218 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 218 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 218 G C 0.088 175.041 174.900 0.088 0.000 0.983 218 G CA 0.350 45.474 45.100 0.040 0.000 0.676 218 G HN 0.703 nan 8.290 nan 0.000 0.528 219 N N -0.815 117.956 118.700 0.118 0.000 2.629 219 N HA 0.457 5.197 4.740 0.000 0.000 0.279 219 N C -0.323 175.289 175.510 0.170 0.000 1.344 219 N CA -0.784 52.341 53.050 0.126 0.000 0.789 219 N CB 1.335 39.859 38.487 0.062 0.000 1.508 219 N HN 0.171 nan 8.380 nan 0.000 0.516 220 K N 0.150 120.582 120.400 0.053 0.000 2.109 220 K HA 0.310 4.630 4.320 0.000 0.000 0.243 220 K C -0.569 176.015 176.600 -0.027 0.000 1.006 220 K CA -0.459 55.770 56.287 -0.096 0.000 0.917 220 K CB 0.726 33.125 32.500 -0.168 0.000 1.081 220 K HN 0.389 nan 8.250 nan 0.000 0.468 221 Y N 1.528 121.789 120.300 -0.064 0.000 2.578 221 Y HA -0.057 4.493 4.550 0.000 0.000 0.339 221 Y C 0.689 176.605 175.900 0.027 0.000 1.231 221 Y CA 0.509 58.616 58.100 0.012 0.000 1.461 221 Y CB 0.589 39.049 38.460 -0.000 0.000 1.323 221 Y HN 0.450 nan 8.280 nan 0.000 0.590 222 R N 3.991 124.648 120.500 0.261 0.000 2.621 222 R HA 0.563 4.903 4.340 0.000 0.000 0.292 222 R C -1.932 174.545 176.300 0.294 0.000 0.969 222 R CA -0.831 55.397 56.100 0.214 0.000 0.887 222 R CB 1.188 31.570 30.300 0.137 0.000 1.180 222 R HN 0.435 nan 8.270 nan 0.000 0.450 223 I N 3.844 124.543 120.570 0.216 0.000 2.331 223 I HA 0.214 4.384 4.170 0.000 0.000 0.292 223 I C -0.200 176.080 176.117 0.273 0.000 0.998 223 I CA -0.969 60.460 61.300 0.215 0.000 1.267 223 I CB 0.352 38.417 38.000 0.107 0.000 1.386 223 I HN 0.582 nan 8.210 nan 0.000 0.476 224 Y N 4.993 125.319 120.300 0.042 0.000 2.511 224 Y HA 0.026 4.576 4.550 0.000 0.000 0.332 224 Y C 1.225 177.145 175.900 0.032 0.000 1.177 224 Y CA -0.610 57.514 58.100 0.039 0.000 1.422 224 Y CB 0.092 38.568 38.460 0.028 0.000 1.271 224 Y HN 0.548 nan 8.280 nan 0.000 0.550 225 D N 1.981 122.470 120.400 0.150 0.000 2.312 225 D HA 0.062 4.702 4.640 0.000 0.000 0.248 225 D C 0.222 176.587 176.300 0.108 0.000 1.086 225 D CA -0.412 53.647 54.000 0.098 0.000 0.948 225 D CB 1.158 41.990 40.800 0.054 0.000 1.162 225 D HN 0.510 nan 8.370 nan 0.000 0.446 226 Q N 1.207 121.054 119.800 0.077 0.000 2.118 226 Q HA -0.262 4.078 4.340 0.000 0.000 0.211 226 Q C 1.809 177.859 176.000 0.084 0.000 0.998 226 Q CA 2.162 58.009 55.803 0.072 0.000 0.872 226 Q CB -0.466 28.300 28.738 0.046 0.000 0.925 226 Q HN 0.654 nan 8.270 nan 0.000 0.414 227 E N 0.321 120.560 120.200 0.066 0.000 2.150 227 E HA -0.169 4.181 4.350 0.000 0.000 0.193 227 E C 1.903 178.550 176.600 0.078 0.000 0.985 227 E CA 0.906 57.339 56.400 0.057 0.000 0.814 227 E CB -0.010 29.708 29.700 0.031 0.000 0.752 227 E HN 0.470 nan 8.360 nan 0.000 0.466 228 E N -0.071 120.188 120.200 0.099 0.000 2.150 228 E HA -0.161 4.189 4.350 0.000 0.000 0.193 228 E C 1.821 178.621 176.600 0.333 0.000 0.985 228 E CA 0.923 57.410 56.400 0.144 0.000 0.814 228 E CB 0.261 29.998 29.700 0.062 0.000 0.752 228 E HN 0.088 nan 8.360 nan 0.000 0.466 229 V N 1.343 121.445 119.914 0.313 0.000 2.379 229 V HA -0.219 3.901 4.120 0.000 0.000 0.245 229 V C 2.188 178.471 176.094 0.316 0.000 1.044 229 V CA 1.667 64.173 62.300 0.343 0.000 1.036 229 V CB -0.375 31.552 31.823 0.174 0.000 0.664 229 V HN 0.205 nan 8.190 nan 0.000 0.453 230 K N 0.325 120.834 120.400 0.180 0.000 2.103 230 K HA -0.216 4.104 4.320 0.000 0.000 0.207 230 K C 2.093 178.746 176.600 0.088 0.000 1.048 230 K CA 1.322 57.676 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 0.339 nan 8.250 nan 0.000 0.444 231 K N -0.183 120.247 120.400 0.050 0.000 2.520 231 K HA -0.130 4.191 4.320 0.000 0.000 0.197 231 K C 1.041 177.493 176.600 -0.247 0.000 1.044 231 K CA 1.099 57.315 56.287 -0.117 0.000 0.938 231 K CB -0.033 32.339 32.500 -0.213 0.000 0.767 231 K HN 0.104 nan 8.250 nan 0.000 0.481 232 F N -0.561 119.405 119.950 0.027 0.000 2.706 232 F HA 0.208 4.735 4.527 0.000 0.000 0.308 232 F C 0.686 176.488 175.800 0.005 0.000 1.095 232 F CA -0.469 57.542 58.000 0.018 0.000 1.244 232 F CB 0.337 39.351 39.000 0.024 0.000 1.063 232 F HN -0.174 nan 8.300 nan 0.000 0.582 233 L N 0.000 121.316 121.223 0.155 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 0.088 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