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 3kpu_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.694 177.584 0.184 0.000 1.274 24 A CA 0.000 52.122 52.037 0.142 0.000 0.836 24 A CB 0.000 19.027 19.000 0.045 0.000 0.831 25 S N 0.452 116.231 115.700 0.133 0.000 2.461 25 S HA 0.190 4.660 4.470 0.001 0.000 0.228 25 S C 2.000 176.673 174.600 0.121 0.000 1.005 25 S CA 1.664 59.943 58.200 0.132 0.000 0.942 25 S CB -0.324 62.926 63.200 0.083 0.000 0.776 25 S HN 1.317 nan 8.310 nan 0.000 0.514 26 A N 0.076 122.941 122.820 0.075 0.000 1.978 26 A HA -0.069 4.251 4.320 0.001 0.000 0.220 26 A C 1.691 179.269 177.584 -0.010 0.000 1.170 26 A CA 1.355 53.384 52.037 -0.014 0.000 0.636 26 A CB -1.037 17.896 19.000 -0.112 0.000 0.810 26 A HN 0.697 nan 8.150 nan 0.000 0.448 27 Y N 0.042 120.412 120.300 0.117 0.000 2.680 27 Y HA -0.112 4.438 4.550 0.001 0.000 0.303 27 Y C 2.322 178.342 175.900 0.199 0.000 1.166 27 Y CA 1.026 59.221 58.100 0.158 0.000 1.344 27 Y CB 0.175 38.694 38.460 0.098 0.000 1.002 27 Y HN 0.342 nan 8.280 nan 0.000 0.537 28 Q N -0.360 119.597 119.800 0.260 0.000 2.389 28 Q HA 0.013 4.354 4.340 0.001 0.000 0.204 28 Q C 1.539 177.640 176.000 0.167 0.000 0.944 28 Q CA 0.846 56.771 55.803 0.204 0.000 0.908 28 Q CB 0.087 28.916 28.738 0.152 0.000 1.002 28 Q HN 0.527 nan 8.270 nan 0.000 0.493 29 R N -0.830 119.758 120.500 0.147 0.000 2.334 29 R HA 0.142 4.482 4.340 0.001 0.000 0.212 29 R C 0.154 176.534 176.300 0.134 0.000 0.897 29 R CA -0.424 55.739 56.100 0.104 0.000 1.056 29 R CB 0.197 30.522 30.300 0.041 0.000 1.046 29 R HN 0.030 nan 8.270 nan 0.000 0.513 30 F N 3.456 123.432 119.950 0.044 0.000 2.569 30 F HA -0.095 4.432 4.527 0.001 0.000 0.395 30 F C 0.001 175.857 175.800 0.093 0.000 1.028 30 F CA 0.473 58.514 58.000 0.068 0.000 1.158 30 F CB 0.345 39.444 39.000 0.165 0.000 1.023 30 F HN -0.041 nan 8.300 nan 0.000 0.547 31 E N 8.672 128.704 120.200 -0.280 0.000 2.055 31 E HA 0.134 4.484 4.350 0.001 0.000 0.274 31 E C -1.862 174.605 176.600 -0.222 0.000 0.949 31 E CA -1.746 54.574 56.400 -0.132 0.000 0.775 31 E CB 1.073 30.727 29.700 -0.076 0.000 1.097 31 E HN 0.470 nan 8.360 nan 0.000 0.404 32 P HA -0.239 nan 4.420 nan 0.000 0.216 32 P C 1.137 178.499 177.300 0.102 0.000 1.157 32 P CA 1.223 64.432 63.100 0.183 0.000 0.880 32 P CB 0.273 32.115 31.700 0.238 0.000 0.791 33 R N -0.695 119.845 120.500 0.068 0.000 2.092 33 R HA 0.054 4.394 4.340 0.001 0.000 0.231 33 R C 2.247 178.565 176.300 0.031 0.000 1.119 33 R CA 1.542 57.679 56.100 0.062 0.000 0.970 33 R CB -1.780 28.567 30.300 0.078 0.000 0.864 33 R HN 0.178 nan 8.270 nan 0.000 0.440 34 A N 0.612 123.430 122.820 -0.004 0.000 1.902 34 A HA -0.212 4.108 4.320 0.001 0.000 0.217 34 A C 2.115 179.693 177.584 -0.011 0.000 1.181 34 A CA 1.257 53.281 52.037 -0.021 0.000 0.623 34 A CB -0.790 18.179 19.000 -0.052 0.000 0.818 34 A HN 0.391 nan 8.150 nan 0.000 0.443 35 Y N 0.457 120.659 120.300 -0.164 0.000 2.181 35 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 35 Y C 1.911 177.816 175.900 0.009 0.000 1.146 35 Y CA 1.930 59.980 58.100 -0.083 0.000 1.164 35 Y CB -0.278 38.116 38.460 -0.110 0.000 0.982 35 Y HN 0.215 nan 8.280 nan 0.000 0.515 36 L N -0.160 121.070 121.223 0.011 0.000 2.093 36 L HA -0.180 4.161 4.340 0.001 0.000 0.208 36 L C 2.750 179.575 176.870 -0.075 0.000 1.085 36 L CA 1.584 56.342 54.840 -0.136 0.000 0.755 36 L CB -0.523 41.271 42.059 -0.442 0.000 0.904 36 L HN 0.135 nan 8.230 nan 0.000 0.435 37 R N 0.302 120.787 120.500 -0.025 0.000 2.073 37 R HA -0.150 4.190 4.340 0.001 0.000 0.234 37 R C 2.061 178.319 176.300 -0.071 0.000 1.134 37 R CA 1.675 57.775 56.100 -0.000 0.000 0.952 37 R CB -0.080 30.226 30.300 0.010 0.000 0.850 37 R HN 0.346 nan 8.270 nan 0.000 0.433 38 N N 0.444 119.070 118.700 -0.123 0.000 2.289 38 N HA -0.109 4.632 4.740 0.001 0.000 0.184 38 N C 0.626 175.964 175.510 -0.286 0.000 1.016 38 N CA 1.139 54.091 53.050 -0.162 0.000 0.872 38 N CB -0.054 38.355 38.487 -0.129 0.000 0.973 38 N HN 0.385 nan 8.380 nan 0.000 0.433 39 N N -1.550 116.891 118.700 -0.432 0.000 2.266 39 N HA 0.085 4.826 4.740 0.001 0.000 0.217 39 N C 0.259 175.240 175.510 -0.883 0.000 1.211 39 N CA 0.173 52.776 53.050 -0.744 0.000 0.881 39 N CB 0.450 38.253 38.487 -1.141 0.000 1.153 39 N HN 0.252 nan 8.380 nan 0.000 0.489 40 Y N 0.704 120.876 120.300 -0.214 0.000 2.527 40 Y HA 0.505 5.055 4.550 0.001 0.000 0.247 40 Y C 0.856 176.807 175.900 0.085 0.000 1.138 40 Y CA -0.490 57.573 58.100 -0.061 0.000 1.228 40 Y CB 0.785 39.122 38.460 -0.204 0.000 1.252 40 Y HN -0.087 nan 8.280 nan 0.000 0.531 41 A N 0.822 123.701 122.820 0.098 0.000 2.264 41 A HA 0.594 4.915 4.320 0.001 0.000 0.304 41 A C -2.530 175.050 177.584 -0.007 0.000 1.100 41 A CA -1.763 50.313 52.037 0.066 0.000 0.839 41 A CB 0.056 19.084 19.000 0.047 0.000 1.121 41 A HN -0.111 nan 8.150 nan 0.000 0.496 42 P HA 0.066 nan 4.420 nan 0.000 0.267 42 P C -1.692 175.587 177.300 -0.036 0.000 1.201 42 P CA -0.551 62.529 63.100 -0.033 0.000 0.775 42 P CB 0.161 31.842 31.700 -0.031 0.000 0.854 43 P HA 0.056 nan 4.420 nan 0.000 0.224 43 P C 1.190 178.466 177.300 -0.040 0.000 1.157 43 P CA 1.133 64.229 63.100 -0.007 0.000 0.799 43 P CB 0.309 32.037 31.700 0.048 0.000 0.809 44 R N -0.096 120.344 120.500 -0.100 0.000 2.120 44 R HA 0.000 4.341 4.340 0.001 0.000 0.234 44 R C 2.229 178.447 176.300 -0.136 0.000 1.123 44 R CA 1.472 57.478 56.100 -0.157 0.000 0.975 44 R CB -0.786 29.358 30.300 -0.261 0.000 0.866 44 R HN 0.223 nan 8.270 nan 0.000 0.446 45 G N 0.279 109.028 108.800 -0.085 0.000 3.284 45 G HA2 -0.105 3.856 3.960 0.001 0.000 0.236 45 G HA3 -0.105 3.856 3.960 0.001 0.000 0.236 45 G C -0.497 174.328 174.900 -0.125 0.000 1.158 45 G CA -0.363 44.727 45.100 -0.017 0.000 0.774 45 G HN 0.148 nan 8.290 nan 0.000 0.545 46 D N 0.913 121.247 120.400 -0.110 0.000 2.348 46 D HA 0.114 4.754 4.640 0.001 0.000 0.259 46 D C 1.558 177.744 176.300 -0.190 0.000 1.296 46 D CA -0.253 53.673 54.000 -0.124 0.000 0.931 46 D CB 0.301 41.064 40.800 -0.061 0.000 1.067 46 D HN 0.068 nan 8.370 nan 0.000 0.503 47 L N 2.920 123.963 121.223 -0.300 0.000 2.552 47 L HA -0.011 4.330 4.340 0.001 0.000 0.227 47 L C 1.967 178.659 176.870 -0.297 0.000 1.146 47 L CA -0.128 54.430 54.840 -0.470 0.000 0.858 47 L CB -0.262 41.349 42.059 -0.748 0.000 0.969 47 L HN 0.537 nan 8.230 nan 0.000 0.451 48 C N -0.246 118.979 119.300 -0.124 0.000 2.432 48 C HA -0.121 4.340 4.460 0.001 0.000 0.280 48 C C 1.567 176.561 174.990 0.007 0.000 1.353 48 C CA 0.176 59.183 59.018 -0.018 0.000 1.766 48 C CB -1.208 26.520 27.740 -0.020 0.000 1.924 48 C HN 0.502 nan 8.230 nan 0.000 0.509 49 N N 1.177 119.868 118.700 -0.015 0.000 2.408 49 N HA 0.092 4.832 4.740 0.001 0.000 0.257 49 N C -1.992 173.545 175.510 0.046 0.000 1.064 49 N CA -1.086 51.977 53.050 0.022 0.000 0.952 49 N CB 1.410 39.917 38.487 0.032 0.000 1.093 49 N HN 0.132 nan 8.380 nan 0.000 0.490 50 P HA -0.006 nan 4.420 nan 0.000 0.226 50 P C 0.176 177.562 177.300 0.143 0.000 1.153 50 P CA 0.845 64.014 63.100 0.114 0.000 0.777 50 P CB 0.277 32.042 31.700 0.108 0.000 0.794 51 N N -0.602 118.187 118.700 0.148 0.000 2.322 51 N HA 0.081 4.821 4.740 0.001 0.000 0.194 51 N C 1.045 176.723 175.510 0.279 0.000 1.126 51 N CA 0.262 53.441 53.050 0.215 0.000 0.845 51 N CB -0.019 38.570 38.487 0.170 0.000 0.976 51 N HN 0.105 nan 8.380 nan 0.000 0.475 52 G N -0.429 108.474 108.800 0.172 0.000 2.562 52 G HA2 0.223 4.183 3.960 0.001 0.000 0.275 52 G HA3 0.223 4.183 3.960 0.001 0.000 0.275 52 G C 1.129 175.957 174.900 -0.121 0.000 1.196 52 G CA -0.514 44.647 45.100 0.100 0.000 0.908 52 G HN 0.035 nan 8.290 nan 0.000 0.524 53 V N 1.646 121.382 119.914 -0.297 0.000 2.343 53 V HA -0.054 4.066 4.120 0.001 0.000 0.247 53 V C 2.649 178.609 176.094 -0.225 0.000 1.051 53 V CA 3.087 65.020 62.300 -0.612 0.000 1.036 53 V CB -0.868 30.703 31.823 -0.420 0.000 0.654 53 V HN 0.846 nan 8.190 nan 0.000 0.451 54 G N 0.066 108.782 108.800 -0.139 0.000 2.480 54 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 54 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 54 G C -0.164 174.725 174.900 -0.020 0.000 1.200 54 G CA 1.196 46.265 45.100 -0.052 0.000 0.782 54 G HN 0.535 nan 8.290 nan 0.000 0.554 55 P HA -0.132 nan 4.420 nan 0.000 0.215 55 P C 1.335 178.687 177.300 0.086 0.000 1.153 55 P CA 1.117 64.212 63.100 -0.008 0.000 0.853 55 P CB -0.122 31.578 31.700 -0.000 0.000 0.788 56 W N 1.518 122.741 121.300 -0.128 0.000 2.333 56 W HA -0.201 4.459 4.660 0.000 0.000 0.316 56 W C 2.070 178.527 176.519 -0.104 0.000 1.215 56 W CA 1.856 59.121 57.345 -0.134 0.000 1.278 56 W CB -0.502 28.769 29.460 -0.315 0.000 1.154 56 W HN -0.196 nan 8.180 nan 0.000 0.486 57 K N -0.056 120.485 120.400 0.235 0.000 2.020 57 K HA -0.236 4.085 4.320 0.001 0.000 0.212 57 K C 2.009 178.617 176.600 0.014 0.000 1.050 57 K CA 2.121 58.501 56.287 0.155 0.000 0.929 57 K CB -1.009 31.691 32.500 0.333 0.000 0.714 57 K HN 0.296 nan 8.250 nan 0.000 0.443 58 L N 0.530 121.815 121.223 0.103 0.000 2.079 58 L HA -0.191 4.150 4.340 0.001 0.000 0.210 58 L C 2.764 179.627 176.870 -0.012 0.000 1.081 58 L CA 1.156 56.071 54.840 0.124 0.000 0.752 58 L CB -0.396 41.787 42.059 0.207 0.000 0.896 58 L HN 0.217 nan 8.230 nan 0.000 0.433 59 R N -0.640 119.800 120.500 -0.101 0.000 2.081 59 R HA -0.181 4.160 4.340 0.001 0.000 0.235 59 R C 2.478 178.550 176.300 -0.381 0.000 1.131 59 R CA 1.952 57.937 56.100 -0.193 0.000 0.960 59 R CB -0.383 29.796 30.300 -0.202 0.000 0.856 59 R HN 0.411 nan 8.270 nan 0.000 0.436 60 C N 0.347 119.241 119.300 -0.676 0.000 2.429 60 C HA -0.076 4.384 4.460 0.001 0.000 0.277 60 C C 2.567 177.066 174.990 -0.819 0.000 1.262 60 C CA 0.555 58.909 59.018 -1.107 0.000 1.733 60 C CB -0.889 25.709 27.740 -1.904 0.000 2.010 60 C HN 0.489 nan 8.230 nan 0.000 0.483 61 L N 0.895 121.895 121.223 -0.371 0.000 2.017 61 L HA -0.152 4.188 4.340 0.001 0.000 0.208 61 L C 2.876 179.790 176.870 0.073 0.000 1.073 61 L CA 1.723 56.562 54.840 -0.003 0.000 0.745 61 L CB -0.764 41.399 42.059 0.173 0.000 0.894 61 L HN 0.346 nan 8.230 nan 0.000 0.432 62 A N -0.534 122.294 122.820 0.013 0.000 1.873 62 A HA -0.231 4.090 4.320 0.001 0.000 0.215 62 A C 2.201 179.777 177.584 -0.014 0.000 1.186 62 A CA 1.413 53.483 52.037 0.055 0.000 0.616 62 A CB -0.526 18.492 19.000 0.030 0.000 0.823 62 A HN 0.431 nan 8.150 nan 0.000 0.442 63 Q N -0.704 119.029 119.800 -0.113 0.000 2.077 63 Q HA -0.165 4.175 4.340 0.001 0.000 0.206 63 Q C 2.238 178.139 176.000 -0.165 0.000 0.989 63 Q CA 2.217 57.945 55.803 -0.124 0.000 0.853 63 Q CB -0.562 28.078 28.738 -0.165 0.000 0.907 63 Q HN 0.682 nan 8.270 nan 0.000 0.418 64 T N 0.581 114.967 114.554 -0.280 0.000 2.635 64 T HA -0.174 4.177 4.350 0.001 0.000 0.267 64 T C 1.412 175.737 174.700 -0.625 0.000 1.040 64 T CA 1.490 63.280 62.100 -0.515 0.000 1.156 64 T CB -0.446 68.052 68.868 -0.615 0.000 0.863 64 T HN 0.215 nan 8.240 nan 0.000 0.430 65 F N 1.236 120.953 119.950 -0.388 0.000 2.365 65 F HA 0.128 4.656 4.527 0.001 0.000 0.300 65 F C 2.502 178.116 175.800 -0.310 0.000 1.090 65 F CA 0.442 58.152 58.000 -0.483 0.000 1.408 65 F CB -0.320 38.358 39.000 -0.535 0.000 1.060 65 F HN 0.133 nan 8.300 nan 0.000 0.534 66 A N -0.168 122.651 122.820 -0.003 0.000 2.119 66 A HA -0.128 4.192 4.320 0.001 0.000 0.217 66 A C 2.210 179.801 177.584 0.011 0.000 1.153 66 A CA 1.573 53.639 52.037 0.049 0.000 0.692 66 A CB -1.264 17.756 19.000 0.034 0.000 0.799 66 A HN 0.396 nan 8.150 nan 0.000 0.458 67 T N -3.508 111.008 114.554 -0.062 0.000 2.977 67 T HA 0.200 4.551 4.350 0.001 0.000 0.271 67 T C 1.619 176.320 174.700 0.002 0.000 1.105 67 T CA 1.341 63.426 62.100 -0.025 0.000 1.116 67 T CB -0.668 68.180 68.868 -0.034 0.000 0.878 67 T HN 1.664 nan 8.240 nan 0.000 0.509 68 G N 1.040 109.834 108.800 -0.010 0.000 2.166 68 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 68 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 68 G C 0.482 175.386 174.900 0.006 0.000 0.986 68 G CA 0.553 45.673 45.100 0.033 0.000 0.683 68 G HN 0.622 nan 8.290 nan 0.000 0.527 69 E N -1.173 118.994 120.200 -0.055 0.000 2.481 69 E HA 0.304 4.654 4.350 0.001 0.000 0.198 69 E C 0.280 176.768 176.600 -0.187 0.000 1.027 69 E CA 0.111 56.506 56.400 -0.008 0.000 0.900 69 E CB 0.823 30.626 29.700 0.172 0.000 0.993 69 E HN 0.301 nan 8.360 nan 0.000 0.482 70 V N 1.969 121.697 119.914 -0.309 0.000 2.284 70 V HA 0.281 4.401 4.120 0.001 0.000 0.274 70 V C -0.481 175.639 176.094 0.044 0.000 1.023 70 V CA -0.450 61.665 62.300 -0.308 0.000 0.808 70 V CB 0.920 32.351 31.823 -0.654 0.000 1.035 70 V HN 0.136 nan 8.190 nan 0.000 0.445 71 S N 2.628 118.383 115.700 0.092 0.000 2.625 71 S HA 1.024 5.494 4.470 0.001 0.000 0.271 71 S C -0.316 174.184 174.600 -0.167 0.000 1.161 71 S CA -0.190 57.857 58.200 -0.255 0.000 0.820 71 S CB 2.434 65.560 63.200 -0.123 0.000 1.137 71 S HN 1.435 nan 8.310 nan 0.000 0.470 72 G N 0.276 108.795 108.800 -0.468 0.000 2.333 72 G HA2 0.360 4.321 3.960 0.001 0.000 0.288 72 G HA3 0.360 4.321 3.960 0.001 0.000 0.288 72 G C -0.416 174.454 174.900 -0.050 0.000 1.286 72 G CA -0.276 44.807 45.100 -0.028 0.000 0.865 72 G HN 0.761 nan 8.290 nan 0.000 0.506 73 R N -0.890 119.712 120.500 0.170 0.000 2.146 73 R HA 0.297 4.638 4.340 0.001 0.000 0.206 73 R C 1.024 177.501 176.300 0.295 0.000 1.049 73 R CA 1.630 57.824 56.100 0.157 0.000 1.029 73 R CB 0.143 30.500 30.300 0.096 0.000 0.949 73 R HN 0.817 nan 8.270 nan 0.000 0.471 74 T N -1.608 113.161 114.554 0.358 0.000 2.900 74 T HA 0.560 4.910 4.350 0.001 0.000 0.295 74 T C -0.877 173.872 174.700 0.082 0.000 1.044 74 T CA -0.818 61.414 62.100 0.221 0.000 0.995 74 T CB 2.081 71.013 68.868 0.106 0.000 1.072 74 T HN 0.089 nan 8.240 nan 0.000 0.473 75 L N 2.439 123.605 121.223 -0.095 0.000 2.445 75 L HA 0.795 5.136 4.340 0.001 0.000 0.262 75 L C -1.869 174.899 176.870 -0.171 0.000 0.974 75 L CA -1.234 53.415 54.840 -0.318 0.000 0.822 75 L CB 1.776 43.425 42.059 -0.682 0.000 1.339 75 L HN 0.817 nan 8.230 nan 0.000 0.409 76 I N 2.782 123.259 120.570 -0.155 0.000 2.465 76 I HA 0.351 4.522 4.170 0.001 0.000 0.291 76 I C -1.233 174.812 176.117 -0.120 0.000 1.014 76 I CA -0.506 60.728 61.300 -0.110 0.000 1.093 76 I CB 1.946 39.903 38.000 -0.073 0.000 1.267 76 I HN 0.501 nan 8.210 nan 0.000 0.431 77 D N 7.084 127.412 120.400 -0.118 0.000 2.317 77 D HA 0.358 4.998 4.640 0.001 0.000 0.234 77 D C -0.712 175.522 176.300 -0.111 0.000 1.112 77 D CA -0.292 53.631 54.000 -0.128 0.000 0.840 77 D CB 0.953 41.661 40.800 -0.154 0.000 1.078 77 D HN 0.152 nan 8.370 nan 0.000 0.486 78 I N 3.449 123.955 120.570 -0.107 0.000 2.304 78 I HA 0.350 4.521 4.170 0.001 0.000 0.291 78 I C 1.326 177.381 176.117 -0.104 0.000 1.018 78 I CA -0.463 60.778 61.300 -0.099 0.000 1.260 78 I CB 0.452 38.394 38.000 -0.097 0.000 1.390 78 I HN 0.778 nan 8.210 nan 0.000 0.475 79 G N 4.563 113.299 108.800 -0.106 0.000 2.324 79 G HA2 -0.251 3.709 3.960 0.001 0.000 0.292 79 G HA3 -0.251 3.709 3.960 0.001 0.000 0.292 79 G C 0.871 175.709 174.900 -0.103 0.000 1.079 79 G CA 0.420 45.450 45.100 -0.116 0.000 1.026 79 G HN 0.612 nan 8.290 nan 0.000 0.506 80 S N -0.376 115.258 115.700 -0.110 0.000 2.400 80 S HA 0.226 4.696 4.470 0.001 0.000 0.232 80 S C 2.512 177.051 174.600 -0.101 0.000 1.025 80 S CA 1.529 59.654 58.200 -0.125 0.000 0.993 80 S CB -0.429 62.691 63.200 -0.134 0.000 0.808 80 S HN 2.426 nan 8.310 nan 0.000 0.478 81 G N 1.835 110.575 108.800 -0.100 0.000 2.582 81 G HA2 -0.264 3.696 3.960 0.001 0.000 0.288 81 G HA3 -0.264 3.696 3.960 0.001 0.000 0.288 81 G C -2.575 172.318 174.900 -0.012 0.000 1.247 81 G CA 0.170 45.220 45.100 -0.082 0.000 0.972 81 G HN 0.389 nan 8.290 nan 0.000 0.557 82 P HA 0.278 nan 4.420 nan 0.000 0.262 82 P C 0.143 177.490 177.300 0.078 0.000 1.651 82 P CA 0.963 64.126 63.100 0.104 0.000 1.119 82 P CB 0.336 32.143 31.700 0.178 0.000 1.552 83 T N -3.054 111.442 114.554 -0.096 0.000 2.908 83 T HA 0.484 4.834 4.350 0.001 0.000 0.290 83 T C 0.683 174.876 174.700 -0.845 0.000 1.034 83 T CA -0.604 61.233 62.100 -0.440 0.000 1.010 83 T CB 2.031 70.717 68.868 -0.304 0.000 1.068 83 T HN -0.153 nan 8.240 nan 0.000 0.481 84 V N -0.172 118.799 119.914 -1.573 0.000 3.548 84 V HA 0.210 4.331 4.120 0.001 0.000 0.279 84 V C 1.845 177.304 176.094 -1.059 0.000 1.446 84 V CA 0.428 61.987 62.300 -1.233 0.000 1.023 84 V CB -1.620 29.346 31.823 -1.429 0.000 0.820 84 V HN 0.943 nan 8.190 nan 0.000 0.438 85 Y N 2.974 122.590 120.300 -1.140 0.000 2.298 85 Y HA -0.176 4.375 4.550 0.001 0.000 0.287 85 Y C 2.318 178.059 175.900 -0.265 0.000 1.164 85 Y CA 1.824 59.585 58.100 -0.564 0.000 1.229 85 Y CB -0.811 37.374 38.460 -0.457 0.000 0.977 85 Y HN 0.464 nan 8.280 nan 0.000 0.538 86 Q N 1.196 120.186 119.800 -1.350 0.000 2.488 86 Q HA -0.009 4.332 4.340 0.001 0.000 0.211 86 Q C 1.139 176.920 176.000 -0.367 0.000 0.967 86 Q CA 1.158 56.465 55.803 -0.827 0.000 0.926 86 Q CB -0.311 27.901 28.738 -0.876 0.000 0.992 86 Q HN 0.728 nan 8.270 nan 0.000 0.506 87 L N -0.024 120.983 121.223 -0.361 0.000 2.766 87 L HA 0.198 4.538 4.340 0.001 0.000 0.242 87 L C 1.889 178.656 176.870 -0.171 0.000 1.136 87 L CA -0.175 54.522 54.840 -0.237 0.000 0.933 87 L CB 0.030 41.949 42.059 -0.233 0.000 1.241 87 L HN 0.036 nan 8.230 nan 0.000 0.522 88 L N -0.253 120.892 121.223 -0.130 0.000 1.989 88 L HA -0.217 4.123 4.340 0.001 0.000 0.211 88 L C 2.519 179.367 176.870 -0.038 0.000 1.071 88 L CA 1.590 56.410 54.840 -0.033 0.000 0.749 88 L CB -0.489 41.604 42.059 0.056 0.000 0.890 88 L HN 0.218 nan 8.230 nan 0.000 0.431 89 S N -0.636 115.030 115.700 -0.055 0.000 2.436 89 S HA 0.002 4.473 4.470 0.001 0.000 0.228 89 S C 2.060 176.438 174.600 -0.370 0.000 1.014 89 S CA 0.838 58.987 58.200 -0.086 0.000 0.950 89 S CB -0.052 63.169 63.200 0.035 0.000 0.784 89 S HN 0.464 nan 8.310 nan 0.000 0.504 90 A N 1.061 123.518 122.820 -0.605 0.000 1.968 90 A HA -0.104 4.216 4.320 0.001 0.000 0.217 90 A C 2.412 179.833 177.584 -0.271 0.000 1.169 90 A CA 1.311 52.731 52.037 -1.027 0.000 0.638 90 A CB -1.273 17.316 19.000 -0.685 0.000 0.812 90 A HN 0.786 nan 8.150 nan 0.000 0.446 91 C N 0.135 119.352 119.300 -0.139 0.000 2.422 91 C HA 0.007 4.467 4.460 0.001 0.000 0.286 91 C C 2.507 177.491 174.990 -0.009 0.000 1.412 91 C CA 0.944 59.948 59.018 -0.023 0.000 1.786 91 C CB -1.817 25.913 27.740 -0.017 0.000 1.835 91 C HN 0.663 nan 8.230 nan 0.000 0.533 92 S N -1.091 114.569 115.700 -0.066 0.000 2.575 92 S HA 0.125 4.595 4.470 0.001 0.000 0.215 92 S C 0.791 175.165 174.600 -0.377 0.000 0.966 92 S CA 0.287 58.370 58.200 -0.195 0.000 0.911 92 S CB -0.841 62.210 63.200 -0.248 0.000 0.780 92 S HN 0.827 nan 8.310 nan 0.000 0.514 93 H N -0.288 118.700 119.070 -0.136 0.000 2.755 93 H HA 0.495 5.052 4.556 0.001 0.000 0.273 93 H C -0.988 173.963 175.328 -0.629 0.000 1.055 93 H CA -0.264 55.599 56.048 -0.309 0.000 1.191 93 H CB 0.301 29.897 29.762 -0.277 0.000 1.536 93 H HN 0.378 nan 8.280 nan 0.000 0.529 94 F N 0.324 120.293 119.950 0.032 0.000 2.573 94 F HA 0.202 4.729 4.527 0.001 0.000 0.316 94 F C 0.787 176.584 175.800 -0.004 0.000 1.148 94 F CA -1.019 56.996 58.000 0.026 0.000 0.940 94 F CB 1.915 40.934 39.000 0.032 0.000 1.214 94 F HN 0.092 nan 8.300 nan 0.000 0.448 95 E N -0.184 120.099 120.200 0.138 0.000 2.318 95 E HA -0.018 4.332 4.350 0.001 0.000 0.193 95 E C -0.224 176.424 176.600 0.081 0.000 0.998 95 E CA 0.424 56.868 56.400 0.074 0.000 0.859 95 E CB 0.648 30.369 29.700 0.034 0.000 0.812 95 E HN 0.381 nan 8.360 nan 0.000 0.492 96 D N 1.134 121.602 120.400 0.113 0.000 2.440 96 D HA 0.301 4.941 4.640 0.001 0.000 0.239 96 D C -0.969 175.371 176.300 0.067 0.000 1.084 96 D CA -0.495 53.551 54.000 0.076 0.000 0.843 96 D CB 0.993 41.833 40.800 0.066 0.000 1.097 96 D HN 0.085 nan 8.370 nan 0.000 0.531 97 I N 2.378 122.967 120.570 0.032 0.000 2.465 97 I HA 0.223 4.394 4.170 0.001 0.000 0.291 97 I C 0.012 176.117 176.117 -0.020 0.000 1.014 97 I CA -0.620 60.675 61.300 -0.008 0.000 1.093 97 I CB 2.302 40.293 38.000 -0.016 0.000 1.267 97 I HN 0.114 nan 8.210 nan 0.000 0.431 98 T N 6.984 121.513 114.554 -0.041 0.000 2.779 98 T HA 0.571 4.921 4.350 0.001 0.000 0.280 98 T C -0.156 174.509 174.700 -0.058 0.000 0.987 98 T CA -0.547 61.530 62.100 -0.039 0.000 0.966 98 T CB 1.220 70.067 68.868 -0.035 0.000 0.933 98 T HN 0.377 nan 8.240 nan 0.000 0.442 99 M N 2.934 122.503 119.600 -0.051 0.000 2.472 99 M HA 0.577 5.057 4.480 0.001 0.000 0.331 99 M C 0.239 176.504 176.300 -0.059 0.000 1.170 99 M CA -0.764 54.495 55.300 -0.068 0.000 1.009 99 M CB 2.041 34.601 32.600 -0.067 0.000 1.672 99 M HN 0.755 nan 8.290 nan 0.000 0.453 100 T N -1.407 113.104 114.554 -0.072 0.000 2.883 100 T HA 0.793 5.144 4.350 0.001 0.000 0.301 100 T C -1.490 173.166 174.700 -0.072 0.000 1.158 100 T CA -0.763 61.299 62.100 -0.064 0.000 1.007 100 T CB 2.677 71.508 68.868 -0.062 0.000 1.186 100 T HN 0.748 nan 8.240 nan 0.000 0.499 101 D N -0.810 119.552 120.400 -0.064 0.000 2.694 101 D HA 0.383 5.024 4.640 0.001 0.000 0.260 101 D C -0.387 175.890 176.300 -0.038 0.000 1.250 101 D CA -0.666 53.293 54.000 -0.069 0.000 0.763 101 D CB 1.273 42.018 40.800 -0.091 0.000 1.311 101 D HN 0.405 nan 8.370 nan 0.000 0.420 102 F N 1.088 120.916 119.950 -0.204 0.000 2.293 102 F HA 0.398 4.926 4.527 0.001 0.000 0.297 102 F C 0.069 175.787 175.800 -0.137 0.000 1.089 102 F CA 0.677 58.566 58.000 -0.185 0.000 1.377 102 F CB 0.239 39.081 39.000 -0.262 0.000 1.051 102 F HN 0.240 nan 8.300 nan 0.000 0.511 103 L N 0.719 121.871 121.223 -0.120 0.000 2.334 103 L HA 0.202 4.543 4.340 0.001 0.000 0.277 103 L C 1.428 178.238 176.870 -0.101 0.000 1.075 103 L CA -0.346 54.417 54.840 -0.128 0.000 0.804 103 L CB 1.482 43.519 42.059 -0.037 0.000 1.174 103 L HN -0.030 nan 8.230 nan 0.000 0.438 104 E N 2.298 122.443 120.200 -0.092 0.000 2.051 104 E HA -0.186 4.165 4.350 0.001 0.000 0.192 104 E C 1.658 178.262 176.600 0.006 0.000 0.991 104 E CA 1.958 58.329 56.400 -0.048 0.000 0.799 104 E CB -0.040 29.634 29.700 -0.044 0.000 0.748 104 E HN 0.520 nan 8.360 nan 0.000 0.449 105 V N -0.293 119.645 119.914 0.041 0.000 2.324 105 V HA -0.334 3.786 4.120 0.001 0.000 0.250 105 V C 1.920 178.074 176.094 0.099 0.000 1.060 105 V CA 2.408 64.760 62.300 0.087 0.000 1.042 105 V CB -1.205 30.699 31.823 0.135 0.000 0.650 105 V HN 0.253 nan 8.190 nan 0.000 0.450 106 N N 0.292 119.042 118.700 0.083 0.000 2.084 106 N HA -0.134 4.606 4.740 0.001 0.000 0.190 106 N C 2.115 177.655 175.510 0.051 0.000 1.030 106 N CA 1.524 54.618 53.050 0.074 0.000 0.849 106 N CB -0.234 38.254 38.487 0.002 0.000 1.012 106 N HN 0.480 nan 8.380 nan 0.000 0.423 107 R N 0.910 121.421 120.500 0.019 0.000 2.127 107 R HA -0.138 4.202 4.340 0.001 0.000 0.238 107 R C 2.046 178.375 176.300 0.048 0.000 1.134 107 R CA 1.224 57.334 56.100 0.017 0.000 0.975 107 R CB -0.141 30.153 30.300 -0.010 0.000 0.865 107 R HN 0.428 nan 8.270 nan 0.000 0.447 108 Q N -0.212 119.623 119.800 0.058 0.000 2.123 108 Q HA -0.158 4.183 4.340 0.001 0.000 0.199 108 Q C 1.847 177.913 176.000 0.110 0.000 0.966 108 Q CA 1.025 56.873 55.803 0.074 0.000 0.845 108 Q CB 0.114 28.892 28.738 0.066 0.000 0.907 108 Q HN 0.158 nan 8.270 nan 0.000 0.439 109 E N 0.874 121.150 120.200 0.126 0.000 2.077 109 E HA -0.147 4.203 4.350 0.001 0.000 0.193 109 E C 1.694 178.421 176.600 0.213 0.000 0.989 109 E CA 0.962 57.465 56.400 0.172 0.000 0.800 109 E CB -0.123 29.680 29.700 0.173 0.000 0.746 109 E HN 0.267 nan 8.360 nan 0.000 0.452 110 L N -0.569 120.753 121.223 0.164 0.000 1.994 110 L HA -0.104 4.236 4.340 0.001 0.000 0.208 110 L C 2.508 179.508 176.870 0.217 0.000 1.071 110 L CA 1.333 56.280 54.840 0.179 0.000 0.745 110 L CB -1.104 41.006 42.059 0.086 0.000 0.892 110 L HN 0.347 nan 8.230 nan 0.000 0.431 111 G N -0.221 108.665 108.800 0.144 0.000 2.556 111 G HA2 -0.339 3.621 3.960 0.001 0.000 0.220 111 G HA3 -0.339 3.621 3.960 0.001 0.000 0.220 111 G C 1.744 176.732 174.900 0.147 0.000 1.156 111 G CA 1.034 46.206 45.100 0.121 0.000 0.766 111 G HN 0.287 nan 8.290 nan 0.000 0.583 112 R N -1.383 119.224 120.500 0.178 0.000 2.096 112 R HA -0.105 4.236 4.340 0.001 0.000 0.235 112 R C 2.283 178.724 176.300 0.234 0.000 1.127 112 R CA 1.418 57.627 56.100 0.182 0.000 0.968 112 R CB -0.323 30.092 30.300 0.192 0.000 0.861 112 R HN 0.611 nan 8.270 nan 0.000 0.440 113 W N 0.633 122.025 121.300 0.153 0.000 2.523 113 W HA 0.021 4.681 4.660 0.001 0.000 0.278 113 W C 1.408 178.005 176.519 0.130 0.000 1.236 113 W CA 0.632 58.091 57.345 0.190 0.000 1.306 113 W CB -0.012 29.628 29.460 0.300 0.000 1.101 113 W HN -0.063 nan 8.180 nan 0.000 0.577 114 L N 0.466 121.841 121.223 0.253 0.000 2.093 114 L HA -0.203 4.137 4.340 0.001 0.000 0.208 114 L C 2.174 178.985 176.870 -0.098 0.000 1.085 114 L CA 1.034 55.907 54.840 0.054 0.000 0.755 114 L CB -0.712 41.440 42.059 0.154 0.000 0.904 114 L HN -0.025 nan 8.230 nan 0.000 0.435 115 Q N 0.017 119.795 119.800 -0.037 0.000 2.320 115 Q HA 0.013 4.354 4.340 0.001 0.000 0.201 115 Q C 0.023 175.976 176.000 -0.077 0.000 0.910 115 Q CA 0.062 55.837 55.803 -0.047 0.000 0.946 115 Q CB 0.308 29.046 28.738 -0.001 0.000 1.062 115 Q HN 0.455 nan 8.270 nan 0.000 0.503 116 E N 0.797 120.913 120.200 -0.141 0.000 2.539 116 E HA -0.221 4.129 4.350 0.001 0.000 0.253 116 E C -0.665 175.912 176.600 -0.039 0.000 1.145 116 E CA 0.486 56.805 56.400 -0.134 0.000 0.738 116 E CB -1.134 28.477 29.700 -0.148 0.000 1.308 116 E HN 0.516 nan 8.360 nan 0.000 0.409 117 E N 0.410 120.612 120.200 0.003 0.000 2.410 117 E HA 0.157 4.507 4.350 0.001 0.000 0.255 117 E C -2.164 174.464 176.600 0.047 0.000 1.194 117 E CA -1.501 54.916 56.400 0.030 0.000 0.955 117 E CB 0.271 30.000 29.700 0.048 0.000 0.988 117 E HN -0.024 nan 8.360 nan 0.000 0.461 118 P HA 0.084 nan 4.420 nan 0.000 0.275 118 P C 0.181 177.523 177.300 0.071 0.000 1.228 118 P CA 0.325 63.455 63.100 0.050 0.000 0.786 118 P CB 0.613 32.337 31.700 0.039 0.000 0.927 119 G N 0.992 109.835 108.800 0.071 0.000 2.153 119 G HA2 -0.164 3.797 3.960 0.001 0.000 0.252 119 G HA3 -0.164 3.797 3.960 0.001 0.000 0.252 119 G C 0.492 175.471 174.900 0.133 0.000 0.994 119 G CA 0.054 45.205 45.100 0.085 0.000 0.698 119 G HN 0.848 nan 8.290 nan 0.000 0.521 120 A N -0.576 122.342 122.820 0.162 0.000 2.406 120 A HA 0.599 4.919 4.320 0.001 0.000 0.243 120 A C 0.333 178.091 177.584 0.289 0.000 1.082 120 A CA -0.024 52.177 52.037 0.273 0.000 0.786 120 A CB 0.315 19.505 19.000 0.315 0.000 1.029 120 A HN 1.274 nan 8.150 nan 0.000 0.495 121 F N 1.307 121.375 119.950 0.197 0.000 2.506 121 F HA 0.229 4.757 4.527 0.001 0.000 0.351 121 F C 0.732 176.529 175.800 -0.006 0.000 1.136 121 F CA 0.114 58.100 58.000 -0.023 0.000 1.298 121 F CB 0.501 39.376 39.000 -0.209 0.000 1.145 121 F HN 0.626 nan 8.300 nan 0.000 0.593 122 N N 4.967 123.152 118.700 -0.859 0.000 2.462 122 N HA 0.072 4.812 4.740 0.001 0.000 0.242 122 N C -0.608 174.585 175.510 -0.528 0.000 1.010 122 N CA -0.335 52.445 53.050 -0.451 0.000 0.939 122 N CB 0.021 38.265 38.487 -0.405 0.000 1.127 122 N HN 0.665 nan 8.380 nan 0.000 0.509 123 W N 1.865 123.238 121.300 0.123 0.000 3.278 123 W HA 0.100 4.760 4.660 0.000 0.000 0.308 123 W C 2.075 178.706 176.519 0.186 0.000 1.253 123 W CA -0.170 57.262 57.345 0.145 0.000 1.759 123 W CB 0.171 29.576 29.460 -0.093 0.000 1.093 123 W HN 0.627 nan 8.180 nan 0.000 0.648 124 S N 0.220 116.034 115.700 0.189 0.000 2.370 124 S HA -0.276 4.195 4.470 0.001 0.000 0.226 124 S C 1.935 176.407 174.600 -0.213 0.000 1.033 124 S CA 1.211 59.325 58.200 -0.144 0.000 1.011 124 S CB -0.512 62.325 63.200 -0.605 0.000 0.852 124 S HN 0.052 nan 8.310 nan 0.000 0.457 125 M N 0.703 120.223 119.600 -0.132 0.000 2.108 125 M HA -0.126 4.354 4.480 0.001 0.000 0.257 125 M C 2.088 178.365 176.300 -0.038 0.000 1.071 125 M CA 1.615 56.836 55.300 -0.133 0.000 1.093 125 M CB -1.806 30.687 32.600 -0.178 0.000 1.345 125 M HN 0.411 nan 8.290 nan 0.000 0.403 126 Y N 0.293 120.669 120.300 0.127 0.000 2.220 126 Y HA -0.074 4.477 4.550 0.001 0.000 0.291 126 Y C 2.763 178.792 175.900 0.216 0.000 1.129 126 Y CA 1.465 59.694 58.100 0.215 0.000 1.161 126 Y CB -0.900 37.772 38.460 0.354 0.000 0.997 126 Y HN 0.244 nan 8.280 nan 0.000 0.522 127 S N 0.103 116.033 115.700 0.383 0.000 2.365 127 S HA -0.306 4.164 4.470 0.001 0.000 0.225 127 S C 1.894 176.666 174.600 0.287 0.000 1.039 127 S CA 1.759 60.164 58.200 0.342 0.000 1.033 127 S CB -0.535 62.939 63.200 0.457 0.000 0.887 127 S HN 0.523 nan 8.310 nan 0.000 0.447 128 Q N -0.058 119.843 119.800 0.168 0.000 2.096 128 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 128 Q C 2.166 178.244 176.000 0.131 0.000 0.982 128 Q CA 1.410 57.285 55.803 0.121 0.000 0.850 128 Q CB -0.231 28.450 28.738 -0.096 0.000 0.901 128 Q HN 0.621 nan 8.270 nan 0.000 0.422 129 H N -0.616 118.480 119.070 0.044 0.000 2.436 129 H HA 0.060 4.616 4.556 0.001 0.000 0.294 129 H C 1.885 177.253 175.328 0.067 0.000 1.048 129 H CA 1.096 57.160 56.048 0.027 0.000 1.353 129 H CB 0.337 30.080 29.762 -0.032 0.000 1.414 129 H HN 0.295 nan 8.280 nan 0.000 0.536 130 A N 0.202 123.143 122.820 0.202 0.000 1.898 130 A HA -0.159 4.162 4.320 0.001 0.000 0.216 130 A C 2.804 180.442 177.584 0.091 0.000 1.181 130 A CA 1.325 53.452 52.037 0.149 0.000 0.620 130 A CB -1.124 17.979 19.000 0.171 0.000 0.819 130 A HN 0.543 nan 8.150 nan 0.000 0.442 131 C N -1.357 118.010 119.300 0.112 0.000 2.413 131 C HA -0.084 4.376 4.460 0.001 0.000 0.276 131 C C 2.527 177.537 174.990 0.033 0.000 1.248 131 C CA 1.149 60.221 59.018 0.090 0.000 1.742 131 C CB -1.458 26.369 27.740 0.145 0.000 2.017 131 C HN 0.641 nan 8.230 nan 0.000 0.481 132 L N 0.779 121.993 121.223 -0.015 0.000 1.994 132 L HA -0.088 4.252 4.340 0.001 0.000 0.208 132 L C 2.236 179.049 176.870 -0.095 0.000 1.071 132 L CA 1.923 56.706 54.840 -0.095 0.000 0.745 132 L CB -0.599 41.305 42.059 -0.259 0.000 0.892 132 L HN 0.313 nan 8.230 nan 0.000 0.431 133 I N -1.052 119.456 120.570 -0.104 0.000 2.394 133 I HA -0.253 3.918 4.170 0.001 0.000 0.251 133 I C 2.228 178.337 176.117 -0.014 0.000 1.136 133 I CA 1.057 62.323 61.300 -0.057 0.000 1.425 133 I CB -0.328 37.664 38.000 -0.013 0.000 1.079 133 I HN 0.356 nan 8.210 nan 0.000 0.425 134 E N 0.752 120.956 120.200 0.008 0.000 2.208 134 E HA -0.065 4.286 4.350 0.001 0.000 0.193 134 E C 1.409 178.018 176.600 0.015 0.000 0.988 134 E CA 0.638 57.053 56.400 0.024 0.000 0.828 134 E CB -0.070 29.655 29.700 0.041 0.000 0.763 134 E HN 0.569 nan 8.360 nan 0.000 0.478 135 G N 1.660 110.463 108.800 0.005 0.000 2.273 135 G HA2 -0.332 3.629 3.960 0.001 0.000 0.280 135 G HA3 -0.332 3.629 3.960 0.001 0.000 0.280 135 G C 0.453 175.357 174.900 0.007 0.000 1.047 135 G CA 0.832 45.934 45.100 0.003 0.000 0.869 135 G HN 0.250 nan 8.290 nan 0.000 0.502 136 K N -0.557 119.849 120.400 0.011 0.000 2.387 136 K HA 0.433 4.754 4.320 0.001 0.000 0.203 136 K C 1.811 178.415 176.600 0.006 0.000 1.030 136 K CA 0.198 56.489 56.287 0.006 0.000 1.099 136 K CB 0.679 33.181 32.500 0.003 0.000 0.863 136 K HN 1.221 nan 8.250 nan 0.000 0.529 137 G N 2.366 111.172 108.800 0.011 0.000 2.155 137 G HA2 -0.338 3.623 3.960 0.001 0.000 0.257 137 G HA3 -0.338 3.623 3.960 0.001 0.000 0.257 137 G C -0.181 174.728 174.900 0.016 0.000 0.983 137 G CA 0.356 45.464 45.100 0.012 0.000 0.676 137 G HN 0.462 nan 8.290 nan 0.000 0.528 138 E N 0.361 120.575 120.200 0.022 0.000 2.338 138 E HA 0.407 4.757 4.350 0.001 0.000 0.272 138 E C 1.396 178.025 176.600 0.047 0.000 1.029 138 E CA -0.285 56.129 56.400 0.024 0.000 0.872 138 E CB 0.336 30.052 29.700 0.026 0.000 1.015 138 E HN 0.671 nan 8.360 nan 0.000 0.417 139 C N 5.322 124.631 119.300 0.015 0.000 2.534 139 C HA 0.314 4.775 4.460 0.001 0.000 0.385 139 C C 1.801 176.810 174.990 0.031 0.000 1.264 139 C CA -0.750 58.269 59.018 0.002 0.000 2.342 139 C CB -0.310 27.364 27.740 -0.110 0.000 2.564 139 C HN 1.061 nan 8.230 nan 0.000 0.603 140 W N 1.382 122.717 121.300 0.058 0.000 2.425 140 W HA -0.015 4.645 4.660 0.001 0.000 0.277 140 W C 1.402 177.979 176.519 0.097 0.000 1.231 140 W CA 1.074 58.473 57.345 0.089 0.000 1.248 140 W CB -1.119 28.408 29.460 0.112 0.000 1.117 140 W HN 0.762 nan 8.180 nan 0.000 0.568 141 Q N 1.289 120.721 119.800 -0.614 0.000 2.167 141 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 141 Q C 1.677 177.575 176.000 -0.170 0.000 0.970 141 Q CA 2.216 57.711 55.803 -0.513 0.000 0.855 141 Q CB -0.521 27.797 28.738 -0.699 0.000 0.911 141 Q HN 0.127 nan 8.270 nan 0.000 0.438 142 D N 0.010 120.334 120.400 -0.126 0.000 2.117 142 D HA -0.138 4.502 4.640 0.001 0.000 0.198 142 D C 1.672 177.978 176.300 0.010 0.000 0.982 142 D CA 1.070 55.035 54.000 -0.057 0.000 0.828 142 D CB -0.086 40.684 40.800 -0.051 0.000 0.967 142 D HN 0.066 nan 8.370 nan 0.000 0.464 143 K N 1.365 121.803 120.400 0.064 0.000 2.032 143 K HA -0.155 4.166 4.320 0.001 0.000 0.209 143 K C 1.737 178.435 176.600 0.163 0.000 1.048 143 K CA 1.482 57.839 56.287 0.117 0.000 0.927 143 K CB -0.167 32.440 32.500 0.179 0.000 0.712 143 K HN 0.117 nan 8.250 nan 0.000 0.441 144 E N -0.230 120.108 120.200 0.231 0.000 2.106 144 E HA -0.140 4.210 4.350 0.001 0.000 0.192 144 E C 2.285 178.968 176.600 0.139 0.000 0.984 144 E CA 0.713 57.300 56.400 0.312 0.000 0.806 144 E CB -0.082 29.868 29.700 0.417 0.000 0.750 144 E HN 0.269 nan 8.360 nan 0.000 0.458 145 R N 0.958 121.487 120.500 0.048 0.000 2.073 145 R HA -0.196 4.144 4.340 0.001 0.000 0.234 145 R C 2.485 178.791 176.300 0.009 0.000 1.134 145 R CA 1.762 57.855 56.100 -0.011 0.000 0.952 145 R CB -0.103 30.173 30.300 -0.040 0.000 0.850 145 R HN 0.163 nan 8.270 nan 0.000 0.433 146 Q N 0.311 120.126 119.800 0.025 0.000 2.050 146 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 146 Q C 2.100 178.126 176.000 0.044 0.000 0.980 146 Q CA 1.475 57.290 55.803 0.020 0.000 0.840 146 Q CB -0.110 28.632 28.738 0.008 0.000 0.898 146 Q HN 0.239 nan 8.270 nan 0.000 0.424 147 L N 1.176 122.451 121.223 0.088 0.000 1.989 147 L HA -0.209 4.131 4.340 0.001 0.000 0.211 147 L C 2.246 179.192 176.870 0.127 0.000 1.071 147 L CA 1.949 56.861 54.840 0.120 0.000 0.749 147 L CB -0.535 41.649 42.059 0.208 0.000 0.890 147 L HN 0.157 nan 8.230 nan 0.000 0.431 148 R N -0.727 119.847 120.500 0.123 0.000 2.127 148 R HA -0.119 4.222 4.340 0.001 0.000 0.238 148 R C 2.118 178.434 176.300 0.026 0.000 1.134 148 R CA 1.191 57.324 56.100 0.055 0.000 0.975 148 R CB -0.556 29.690 30.300 -0.090 0.000 0.865 148 R HN 0.562 nan 8.270 nan 0.000 0.447 149 A N 0.821 123.652 122.820 0.018 0.000 1.970 149 A HA -0.052 4.268 4.320 0.001 0.000 0.216 149 A C 1.850 179.444 177.584 0.017 0.000 1.170 149 A CA 0.724 52.765 52.037 0.007 0.000 0.645 149 A CB -0.019 18.980 19.000 -0.002 0.000 0.816 149 A HN 0.177 nan 8.150 nan 0.000 0.447 150 R N -0.774 119.743 120.500 0.028 0.000 2.280 150 R HA 0.159 4.500 4.340 0.001 0.000 0.195 150 R C -0.397 175.922 176.300 0.032 0.000 0.935 150 R CA 0.030 56.149 56.100 0.031 0.000 1.033 150 R CB 0.226 30.549 30.300 0.038 0.000 0.964 150 R HN 0.243 nan 8.270 nan 0.000 0.489 151 V N 3.185 123.121 119.914 0.036 0.000 2.352 151 V HA 0.018 4.139 4.120 0.001 0.000 0.253 151 V C 0.826 176.934 176.094 0.024 0.000 1.083 151 V CA 0.256 62.573 62.300 0.029 0.000 0.993 151 V CB 0.925 32.777 31.823 0.048 0.000 1.111 151 V HN 0.109 nan 8.190 nan 0.000 0.490 152 K N 4.422 124.831 120.400 0.016 0.000 2.116 152 K HA 0.059 4.379 4.320 0.001 0.000 0.203 152 K C 0.866 177.471 176.600 0.009 0.000 1.052 152 K CA 0.980 57.274 56.287 0.012 0.000 0.952 152 K CB 0.065 32.572 32.500 0.012 0.000 0.729 152 K HN 0.760 nan 8.250 nan 0.000 0.446 153 R N -0.980 119.523 120.500 0.005 0.000 2.680 153 R HA 0.492 4.833 4.340 0.001 0.000 0.269 153 R C -1.373 174.925 176.300 -0.004 0.000 1.026 153 R CA -0.722 55.379 56.100 0.001 0.000 0.889 153 R CB 1.336 31.634 30.300 -0.003 0.000 1.241 153 R HN -0.247 nan 8.270 nan 0.000 0.463 154 V N 3.489 123.401 119.914 -0.003 0.000 2.378 154 V HA 0.467 4.588 4.120 0.001 0.000 0.288 154 V C -0.264 175.818 176.094 -0.019 0.000 1.016 154 V CA -0.663 61.630 62.300 -0.011 0.000 0.840 154 V CB 1.391 33.216 31.823 0.003 0.000 0.994 154 V HN 0.544 nan 8.190 nan 0.000 0.431 155 L N 6.207 127.412 121.223 -0.030 0.000 2.354 155 L HA 0.612 4.952 4.340 0.001 0.000 0.269 155 L C -2.609 174.233 176.870 -0.046 0.000 1.005 155 L CA -2.142 52.677 54.840 -0.035 0.000 0.819 155 L CB 2.877 44.917 42.059 -0.032 0.000 1.311 155 L HN 0.374 nan 8.230 nan 0.000 0.423 156 P HA 0.298 nan 4.420 nan 0.000 0.271 156 P C -1.019 176.253 177.300 -0.048 0.000 1.216 156 P CA 0.087 63.143 63.100 -0.074 0.000 0.776 156 P CB 0.979 32.626 31.700 -0.089 0.000 0.881 157 I N 1.606 122.161 120.570 -0.025 0.000 2.775 157 I HA 0.390 4.561 4.170 0.001 0.000 0.295 157 I C -1.849 174.335 176.117 0.112 0.000 1.287 157 I CA -0.667 60.638 61.300 0.009 0.000 1.029 157 I CB 2.494 40.480 38.000 -0.024 0.000 1.282 157 I HN 0.172 nan 8.210 nan 0.000 0.426 158 D N 5.958 126.408 120.400 0.083 0.000 2.421 158 D HA 0.209 4.849 4.640 0.001 0.000 0.254 158 D C 0.706 176.959 176.300 -0.078 0.000 1.238 158 D CA -0.418 53.631 54.000 0.082 0.000 0.919 158 D CB 1.886 42.816 40.800 0.217 0.000 1.152 158 D HN 0.369 nan 8.370 nan 0.000 0.552 159 V N 2.490 122.278 119.914 -0.209 0.000 2.867 159 V HA -0.120 4.000 4.120 0.001 0.000 0.260 159 V C 1.528 177.582 176.094 -0.067 0.000 1.099 159 V CA 1.171 63.370 62.300 -0.168 0.000 1.122 159 V CB -0.792 30.895 31.823 -0.227 0.000 0.708 159 V HN 0.521 nan 8.190 nan 0.000 0.490 160 H N 0.116 119.185 119.070 -0.002 0.000 2.545 160 H HA 0.167 4.724 4.556 0.001 0.000 0.282 160 H C 0.777 176.005 175.328 -0.167 0.000 1.020 160 H CA 0.706 56.773 56.048 0.032 0.000 1.243 160 H CB -0.015 29.735 29.762 -0.019 0.000 1.377 160 H HN 0.538 nan 8.280 nan 0.000 0.581 161 Q N 0.783 120.486 119.800 -0.161 0.000 2.267 161 Q HA 0.126 4.467 4.340 0.001 0.000 0.255 161 Q C -1.648 173.995 176.000 -0.595 0.000 0.923 161 Q CA -2.074 53.559 55.803 -0.283 0.000 0.925 161 Q CB 1.186 29.857 28.738 -0.111 0.000 1.195 161 Q HN 0.096 nan 8.270 nan 0.000 0.417 162 P HA -0.172 nan 4.420 nan 0.000 0.217 162 P C -0.308 176.895 177.300 -0.162 0.000 1.148 162 P CA 1.533 64.394 63.100 -0.398 0.000 0.828 162 P CB 0.377 31.987 31.700 -0.149 0.000 0.783 163 Q N -1.171 118.549 119.800 -0.132 0.000 2.508 163 Q HA 0.199 4.539 4.340 0.001 0.000 0.247 163 Q C -2.006 173.952 176.000 -0.069 0.000 1.047 163 Q CA -1.906 53.857 55.803 -0.068 0.000 0.783 163 Q CB 1.083 29.795 28.738 -0.043 0.000 1.172 163 Q HN 0.132 nan 8.270 nan 0.000 0.515 164 P HA -0.187 nan 4.420 nan 0.000 0.217 164 P C 0.802 178.083 177.300 -0.033 0.000 1.148 164 P CA 1.219 64.289 63.100 -0.051 0.000 0.828 164 P CB 0.339 32.018 31.700 -0.035 0.000 0.783 165 L N -2.978 118.228 121.223 -0.029 0.000 2.509 165 L HA 0.229 4.569 4.340 0.001 0.000 0.222 165 L C 1.256 178.112 176.870 -0.024 0.000 1.123 165 L CA 0.354 55.179 54.840 -0.025 0.000 0.856 165 L CB -0.802 41.243 42.059 -0.023 0.000 0.985 165 L HN 0.127 nan 8.230 nan 0.000 0.456 166 G N -0.738 108.047 108.800 -0.025 0.000 2.698 166 G HA2 -0.192 3.768 3.960 0.001 0.000 0.225 166 G HA3 -0.192 3.768 3.960 0.001 0.000 0.225 166 G C 0.425 175.313 174.900 -0.020 0.000 1.345 166 G CA -0.194 44.892 45.100 -0.023 0.000 0.871 166 G HN 0.139 nan 8.290 nan 0.000 0.540 167 A N -0.769 122.041 122.820 -0.017 0.000 1.850 167 A HA 0.531 4.851 4.320 0.001 0.000 0.212 167 A C 2.291 179.868 177.584 -0.012 0.000 1.208 167 A CA 2.226 54.255 52.037 -0.014 0.000 0.609 167 A CB -0.592 18.401 19.000 -0.012 0.000 0.860 167 A HN 2.374 nan 8.150 nan 0.000 0.448 168 G N 1.082 109.875 108.800 -0.011 0.000 3.882 168 G HA2 0.401 4.362 3.960 0.001 0.000 0.283 168 G HA3 0.401 4.362 3.960 0.001 0.000 0.283 168 G C 0.241 175.135 174.900 -0.010 0.000 1.283 168 G CA 0.486 45.580 45.100 -0.010 0.000 1.402 168 G HN 0.589 nan 8.290 nan 0.000 0.618 169 S N 0.291 115.984 115.700 -0.011 0.000 2.549 169 S HA 0.333 4.803 4.470 0.001 0.000 0.279 169 S C -1.226 173.369 174.600 -0.009 0.000 1.321 169 S CA -0.962 57.231 58.200 -0.012 0.000 1.054 169 S CB 1.954 65.145 63.200 -0.015 0.000 0.899 169 S HN 0.063 nan 8.310 nan 0.000 0.497 170 P HA 0.158 nan 4.420 nan 0.000 0.226 170 P C 0.279 177.577 177.300 -0.004 0.000 1.153 170 P CA 0.571 63.668 63.100 -0.005 0.000 0.777 170 P CB -0.210 31.487 31.700 -0.006 0.000 0.794 171 A N 1.657 124.473 122.820 -0.007 0.000 2.522 171 A HA 0.256 4.576 4.320 0.001 0.000 0.256 171 A C -2.091 175.493 177.584 -0.000 0.000 1.086 171 A CA -0.822 51.211 52.037 -0.006 0.000 0.763 171 A CB -0.911 18.081 19.000 -0.013 0.000 1.024 171 A HN 0.075 nan 8.150 nan 0.000 0.502 172 P HA 0.303 nan 4.420 nan 0.000 0.270 172 P C -0.790 176.518 177.300 0.013 0.000 1.242 172 P CA 0.409 63.517 63.100 0.013 0.000 0.768 172 P CB 0.352 32.065 31.700 0.022 0.000 0.820 173 L N 5.510 126.739 121.223 0.011 0.000 2.333 173 L HA 0.603 4.944 4.340 0.001 0.000 0.269 173 L C -1.780 175.098 176.870 0.014 0.000 1.010 173 L CA -2.105 52.741 54.840 0.010 0.000 0.818 173 L CB 1.225 43.286 42.059 0.003 0.000 1.306 173 L HN 0.242 nan 8.230 nan 0.000 0.430 174 P HA 0.412 nan 4.420 nan 0.000 0.279 174 P C -0.945 176.372 177.300 0.028 0.000 1.252 174 P CA -0.575 62.535 63.100 0.016 0.000 0.811 174 P CB 0.831 32.538 31.700 0.012 0.000 1.035 175 A N 1.065 123.899 122.820 0.023 0.000 2.425 175 A HA 0.115 4.436 4.320 0.001 0.000 0.249 175 A C 0.980 178.601 177.584 0.063 0.000 1.084 175 A CA -0.282 51.773 52.037 0.030 0.000 0.781 175 A CB -0.105 18.892 19.000 -0.005 0.000 1.019 175 A HN 0.582 nan 8.150 nan 0.000 0.490 176 D N 0.599 121.069 120.400 0.118 0.000 2.264 176 D HA 0.171 4.811 4.640 0.001 0.000 0.208 176 D C 0.661 177.082 176.300 0.203 0.000 0.966 176 D CA 1.944 56.066 54.000 0.203 0.000 0.864 176 D CB 0.132 41.149 40.800 0.362 0.000 0.933 176 D HN 0.748 nan 8.370 nan 0.000 0.499 177 A N -0.285 122.571 122.820 0.059 0.000 2.605 177 A HA 0.619 4.939 4.320 0.001 0.000 0.294 177 A C -1.586 175.938 177.584 -0.101 0.000 1.062 177 A CA -0.644 51.390 52.037 -0.005 0.000 0.682 177 A CB 1.042 19.983 19.000 -0.097 0.000 1.278 177 A HN 0.033 nan 8.150 nan 0.000 0.410 178 L N 0.962 122.155 121.223 -0.050 0.000 2.370 178 L HA 0.785 5.125 4.340 0.001 0.000 0.266 178 L C -0.916 175.899 176.870 -0.092 0.000 1.002 178 L CA -1.127 53.669 54.840 -0.075 0.000 0.818 178 L CB 2.124 44.164 42.059 -0.031 0.000 1.325 178 L HN 0.504 nan 8.230 nan 0.000 0.418 179 V N 0.945 120.793 119.914 -0.109 0.000 2.735 179 V HA 0.667 4.788 4.120 0.001 0.000 0.310 179 V C -0.525 175.499 176.094 -0.116 0.000 1.061 179 V CA -0.488 61.747 62.300 -0.107 0.000 0.913 179 V CB 2.062 33.828 31.823 -0.096 0.000 1.005 179 V HN 0.771 nan 8.190 nan 0.000 0.428 180 S N 2.491 118.118 115.700 -0.122 0.000 2.626 180 S HA 0.787 5.258 4.470 0.001 0.000 0.275 180 S C -0.986 173.544 174.600 -0.117 0.000 1.175 180 S CA 0.097 58.230 58.200 -0.113 0.000 0.982 180 S CB 1.363 64.495 63.200 -0.113 0.000 1.093 180 S HN 1.385 nan 8.310 nan 0.000 0.472 181 A N 3.218 125.998 122.820 -0.067 0.000 2.319 181 A HA 0.799 5.119 4.320 0.001 0.000 0.310 181 A C -0.076 177.583 177.584 0.125 0.000 1.152 181 A CA -0.558 51.455 52.037 -0.040 0.000 0.783 181 A CB -0.270 18.829 19.000 0.165 0.000 1.184 181 A HN 1.492 nan 8.150 nan 0.000 0.474 182 F N 0.317 120.274 119.950 0.011 0.000 3.084 182 F HA -0.309 4.218 4.527 0.000 0.000 0.286 182 F C 1.563 177.386 175.800 0.038 0.000 0.855 182 F CA 0.907 58.928 58.000 0.034 0.000 1.091 182 F CB -1.744 37.302 39.000 0.077 0.000 1.177 182 F HN 0.704 nan 8.300 nan 0.000 0.542 183 C N -0.051 119.313 119.300 0.106 0.000 2.810 183 C HA 0.141 4.601 4.460 0.001 0.000 0.283 183 C C 2.600 177.611 174.990 0.034 0.000 1.408 183 C CA 0.891 59.927 59.018 0.030 0.000 1.727 183 C CB -1.069 26.634 27.740 -0.061 0.000 2.089 183 C HN 0.486 nan 8.230 nan 0.000 0.608 184 L N 2.273 123.488 121.223 -0.014 0.000 1.990 184 L HA -0.159 4.181 4.340 0.001 0.000 0.213 184 L C 2.901 179.887 176.870 0.193 0.000 1.072 184 L CA 2.542 57.334 54.840 -0.079 0.000 0.755 184 L CB -1.275 40.526 42.059 -0.430 0.000 0.889 184 L HN 0.619 nan 8.230 nan 0.000 0.432 185 E N 1.282 121.743 120.200 0.436 0.000 2.153 185 E HA -0.205 4.146 4.350 0.001 0.000 0.194 185 E C 1.932 178.749 176.600 0.362 0.000 0.988 185 E CA 1.520 58.230 56.400 0.517 0.000 0.811 185 E CB -0.242 29.723 29.700 0.442 0.000 0.746 185 E HN 0.429 nan 8.360 nan 0.000 0.466 186 A N 1.417 124.437 122.820 0.334 0.000 2.235 186 A HA 0.102 4.422 4.320 0.001 0.000 0.208 186 A C 1.990 179.830 177.584 0.427 0.000 1.172 186 A CA 0.924 53.213 52.037 0.420 0.000 0.786 186 A CB -0.173 19.098 19.000 0.453 0.000 0.804 186 A HN 0.294 nan 8.150 nan 0.000 0.479 187 V N -4.358 115.716 119.914 0.266 0.000 3.253 187 V HA 0.397 4.517 4.120 0.001 0.000 0.320 187 V C 0.033 176.314 176.094 0.312 0.000 1.442 187 V CA 0.010 62.440 62.300 0.217 0.000 1.097 187 V CB -0.128 31.630 31.823 -0.108 0.000 1.008 187 V HN 0.127 nan 8.190 nan 0.000 0.463 188 S N 3.124 119.001 115.700 0.295 0.000 2.552 188 S HA 0.561 5.031 4.470 0.001 0.000 0.314 188 S C -1.816 172.910 174.600 0.210 0.000 1.099 188 S CA -0.730 57.637 58.200 0.277 0.000 1.070 188 S CB 2.151 65.544 63.200 0.322 0.000 0.998 188 S HN 0.327 nan 8.310 nan 0.000 0.474 189 P HA -0.029 nan 4.420 nan 0.000 0.222 189 P C -0.164 177.196 177.300 0.099 0.000 1.147 189 P CA 1.213 64.376 63.100 0.104 0.000 0.790 189 P CB -0.197 31.536 31.700 0.056 0.000 0.780 190 D N -3.936 116.530 120.400 0.111 0.000 2.692 190 D HA 0.036 4.677 4.640 0.001 0.000 0.290 190 D C 0.791 177.156 176.300 0.108 0.000 1.281 190 D CA -0.846 53.206 54.000 0.087 0.000 0.804 190 D CB -0.120 40.715 40.800 0.057 0.000 1.331 190 D HN -0.347 nan 8.370 nan 0.000 0.432 191 L N 0.320 121.577 121.223 0.057 0.000 1.997 191 L HA -0.204 4.137 4.340 0.001 0.000 0.216 191 L C 2.193 179.137 176.870 0.125 0.000 1.074 191 L CA 2.924 57.791 54.840 0.046 0.000 0.763 191 L CB -1.350 40.700 42.059 -0.015 0.000 0.890 191 L HN 0.769 nan 8.230 nan 0.000 0.434 192 A N -1.700 121.170 122.820 0.085 0.000 1.930 192 A HA -0.198 4.122 4.320 0.001 0.000 0.217 192 A C 2.533 180.169 177.584 0.087 0.000 1.175 192 A CA 1.775 53.857 52.037 0.074 0.000 0.627 192 A CB -0.639 18.387 19.000 0.043 0.000 0.815 192 A HN 0.512 nan 8.150 nan 0.000 0.443 193 S N -1.395 114.369 115.700 0.106 0.000 2.356 193 S HA -0.174 4.296 4.470 0.001 0.000 0.223 193 S C 1.747 176.437 174.600 0.150 0.000 1.032 193 S CA 1.571 59.840 58.200 0.115 0.000 1.005 193 S CB -0.543 62.726 63.200 0.115 0.000 0.867 193 S HN 0.589 nan 8.310 nan 0.000 0.449 194 F N 2.192 122.167 119.950 0.042 0.000 2.091 194 F HA -0.214 4.314 4.527 0.001 0.000 0.299 194 F C 2.502 178.295 175.800 -0.011 0.000 1.103 194 F CA 2.384 60.402 58.000 0.030 0.000 1.228 194 F CB -0.632 38.384 39.000 0.027 0.000 0.984 194 F HN 0.292 nan 8.300 nan 0.000 0.477 195 Q N 0.678 120.613 119.800 0.225 0.000 2.084 195 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 195 Q C 2.340 178.292 176.000 -0.079 0.000 0.978 195 Q CA 1.808 57.668 55.803 0.095 0.000 0.844 195 Q CB -0.375 28.423 28.738 0.100 0.000 0.898 195 Q HN 0.381 nan 8.270 nan 0.000 0.426 196 R N -0.541 119.890 120.500 -0.115 0.000 2.073 196 R HA -0.102 4.239 4.340 0.001 0.000 0.234 196 R C 2.256 178.202 176.300 -0.589 0.000 1.134 196 R CA 1.244 57.146 56.100 -0.330 0.000 0.952 196 R CB -0.595 29.570 30.300 -0.225 0.000 0.850 196 R HN 0.386 nan 8.270 nan 0.000 0.433 197 A N 1.268 123.906 122.820 -0.303 0.000 1.892 197 A HA -0.219 4.102 4.320 0.001 0.000 0.218 197 A C 2.065 179.508 177.584 -0.235 0.000 1.188 197 A CA 1.412 53.329 52.037 -0.201 0.000 0.631 197 A CB -0.655 18.247 19.000 -0.163 0.000 0.822 197 A HN 0.279 nan 8.150 nan 0.000 0.447 198 L N 0.273 121.318 121.223 -0.297 0.000 2.012 198 L HA -0.207 4.134 4.340 0.001 0.000 0.210 198 L C 1.761 178.582 176.870 -0.081 0.000 1.073 198 L CA 2.675 57.394 54.840 -0.203 0.000 0.748 198 L CB -0.829 41.112 42.059 -0.197 0.000 0.891 198 L HN 0.395 nan 8.230 nan 0.000 0.431 199 D N -1.126 119.196 120.400 -0.130 0.000 2.116 199 D HA -0.235 4.406 4.640 0.001 0.000 0.193 199 D C 2.012 178.296 176.300 -0.027 0.000 0.998 199 D CA 2.038 55.982 54.000 -0.093 0.000 0.836 199 D CB -0.423 40.286 40.800 -0.152 0.000 0.951 199 D HN 0.606 nan 8.370 nan 0.000 0.449 200 H N 0.450 119.508 119.070 -0.021 0.000 2.319 200 H HA -0.078 4.478 4.556 0.001 0.000 0.299 200 H C 2.376 177.686 175.328 -0.029 0.000 1.092 200 H CA 1.238 57.271 56.048 -0.025 0.000 1.302 200 H CB -0.174 29.569 29.762 -0.032 0.000 1.373 200 H HN 0.272 nan 8.280 nan 0.000 0.497 201 I N -1.381 119.234 120.570 0.075 0.000 2.761 201 I HA -0.084 4.086 4.170 0.001 0.000 0.261 201 I C 1.658 177.806 176.117 0.053 0.000 1.198 201 I CA 1.156 62.476 61.300 0.032 0.000 1.482 201 I CB -0.237 37.752 38.000 -0.020 0.000 1.100 201 I HN 0.025 nan 8.210 nan 0.000 0.445 202 T N 1.261 115.861 114.554 0.076 0.000 2.915 202 T HA -0.135 4.216 4.350 0.001 0.000 0.269 202 T C 1.977 176.685 174.700 0.013 0.000 1.071 202 T CA 2.064 64.217 62.100 0.088 0.000 1.132 202 T CB -0.575 68.323 68.868 0.050 0.000 0.878 202 T HN 0.703 nan 8.240 nan 0.000 0.479 203 T N 0.814 115.377 114.554 0.016 0.000 3.007 203 T HA 0.081 4.431 4.350 0.001 0.000 0.270 203 T C 1.811 176.513 174.700 0.003 0.000 1.107 203 T CA 0.589 62.691 62.100 0.003 0.000 1.118 203 T CB -0.610 68.269 68.868 0.019 0.000 0.889 203 T HN 0.346 nan 8.240 nan 0.000 0.506 204 L N -0.411 120.819 121.223 0.013 0.000 2.418 204 L HA 0.355 4.696 4.340 0.001 0.000 0.218 204 L C 0.875 177.751 176.870 0.011 0.000 1.125 204 L CA -0.115 54.730 54.840 0.008 0.000 0.835 204 L CB -0.263 41.798 42.059 0.004 0.000 0.953 204 L HN 0.289 nan 8.230 nan 0.000 0.454 205 L N 0.877 122.111 121.223 0.018 0.000 2.307 205 L HA 0.300 4.641 4.340 0.001 0.000 0.282 205 L C 0.548 177.417 176.870 -0.001 0.000 1.051 205 L CA -0.284 54.572 54.840 0.026 0.000 0.804 205 L CB 0.851 42.954 42.059 0.073 0.000 1.197 205 L HN 0.072 nan 8.230 nan 0.000 0.431 206 R N 5.474 125.980 120.500 0.010 0.000 2.734 206 R HA 0.257 4.598 4.340 0.001 0.000 0.266 206 R C -2.408 173.874 176.300 -0.032 0.000 1.044 206 R CA -1.076 55.023 56.100 -0.003 0.000 1.128 206 R CB 0.224 30.537 30.300 0.022 0.000 1.010 206 R HN 0.488 nan 8.270 nan 0.000 0.461 207 P HA 0.084 nan 4.420 nan 0.000 0.267 207 P C 0.239 177.501 177.300 -0.063 0.000 1.205 207 P CA 0.946 64.003 63.100 -0.072 0.000 0.765 207 P CB 0.869 32.534 31.700 -0.059 0.000 0.828 208 G N 1.911 110.654 108.800 -0.095 0.000 2.299 208 G HA2 -0.199 3.761 3.960 0.001 0.000 0.237 208 G HA3 -0.199 3.761 3.960 0.001 0.000 0.237 208 G C 0.729 175.501 174.900 -0.213 0.000 1.027 208 G CA -0.055 44.978 45.100 -0.113 0.000 0.619 208 G HN 0.882 nan 8.290 nan 0.000 0.513 209 G N -0.156 108.570 108.800 -0.123 0.000 2.750 209 G HA2 0.441 4.402 3.960 0.001 0.000 0.250 209 G HA3 0.441 4.402 3.960 0.001 0.000 0.250 209 G C -0.178 174.601 174.900 -0.201 0.000 1.230 209 G CA 0.230 45.281 45.100 -0.081 0.000 0.883 209 G HN 0.592 nan 8.290 nan 0.000 0.573 210 H N -1.203 117.983 119.070 0.193 0.000 2.621 210 H HA 0.499 5.055 4.556 0.001 0.000 0.360 210 H C -0.921 174.487 175.328 0.133 0.000 1.163 210 H CA -0.547 55.635 56.048 0.222 0.000 1.194 210 H CB 2.222 32.123 29.762 0.232 0.000 1.649 210 H HN 0.357 nan 8.280 nan 0.000 0.532 211 L N 2.733 124.094 121.223 0.230 0.000 2.381 211 L HA 0.384 4.725 4.340 0.001 0.000 0.274 211 L C -1.590 175.242 176.870 -0.062 0.000 0.988 211 L CA -0.464 54.381 54.840 0.009 0.000 0.824 211 L CB 1.235 43.182 42.059 -0.186 0.000 1.263 211 L HN 0.446 nan 8.230 nan 0.000 0.410 212 L N 6.107 127.240 121.223 -0.149 0.000 2.298 212 L HA 0.523 4.864 4.340 0.001 0.000 0.284 212 L C -1.047 175.653 176.870 -0.284 0.000 1.013 212 L CA -0.677 53.992 54.840 -0.285 0.000 0.824 212 L CB 1.625 43.539 42.059 -0.241 0.000 1.221 212 L HN 0.551 nan 8.230 nan 0.000 0.418 213 L N 5.689 126.702 121.223 -0.350 0.000 2.356 213 L HA 0.655 4.995 4.340 0.001 0.000 0.277 213 L C -0.746 175.977 176.870 -0.246 0.000 0.996 213 L CA -0.000 54.724 54.840 -0.193 0.000 0.822 213 L CB 1.557 43.587 42.059 -0.049 0.000 1.256 213 L HN 0.384 nan 8.230 nan 0.000 0.413 214 I N 4.227 124.581 120.570 -0.361 0.000 2.608 214 I HA 0.908 5.078 4.170 0.001 0.000 0.295 214 I C 0.268 175.683 176.117 -1.170 0.000 1.049 214 I CA -0.608 60.289 61.300 -0.671 0.000 1.063 214 I CB 2.096 39.880 38.000 -0.359 0.000 1.248 214 I HN 0.749 nan 8.210 nan 0.000 0.424 215 G N 2.744 110.442 108.800 -1.838 0.000 2.441 215 G HA2 0.617 4.578 3.960 0.001 0.000 0.294 215 G HA3 0.617 4.578 3.960 0.001 0.000 0.294 215 G C -1.869 172.537 174.900 -0.822 0.000 1.393 215 G CA -0.457 43.763 45.100 -1.466 0.000 0.796 215 G HN 0.774 nan 8.290 nan 0.000 0.494 216 A N -0.580 122.210 122.820 -0.049 0.000 2.340 216 A HA 0.768 5.088 4.320 0.001 0.000 0.268 216 A C -0.158 177.569 177.584 0.239 0.000 1.100 216 A CA -0.233 51.921 52.037 0.195 0.000 0.803 216 A CB 0.402 19.553 19.000 0.252 0.000 1.043 216 A HN 0.746 nan 8.150 nan 0.000 0.488 217 L N 1.702 123.040 121.223 0.191 0.000 2.307 217 L HA 0.393 4.733 4.340 0.001 0.000 0.284 217 L C 0.021 176.931 176.870 0.066 0.000 1.023 217 L CA -0.478 54.457 54.840 0.158 0.000 0.810 217 L CB 1.224 43.373 42.059 0.148 0.000 1.231 217 L HN 0.841 nan 8.230 nan 0.000 0.423 218 E N 0.865 121.088 120.200 0.038 0.000 2.440 218 E HA -0.247 4.103 4.350 0.001 0.000 0.246 218 E C -0.134 176.472 176.600 0.010 0.000 1.165 218 E CA 0.818 57.225 56.400 0.013 0.000 0.726 218 E CB -1.068 28.632 29.700 -0.001 0.000 1.271 218 E HN 0.745 nan 8.360 nan 0.000 0.397 219 E N 0.208 120.426 120.200 0.029 0.000 2.216 219 E HA 0.380 4.731 4.350 0.001 0.000 0.279 219 E C 0.818 177.452 176.600 0.055 0.000 0.997 219 E CA 0.442 56.844 56.400 0.004 0.000 0.817 219 E CB 0.857 30.574 29.700 0.029 0.000 1.096 219 E HN 0.100 nan 8.360 nan 0.000 0.393 220 S N 4.177 119.902 115.700 0.042 0.000 2.554 220 S HA 0.203 4.674 4.470 0.001 0.000 0.227 220 S C -0.101 174.689 174.600 0.318 0.000 1.050 220 S CA -0.723 57.584 58.200 0.179 0.000 0.927 220 S CB 0.135 63.472 63.200 0.228 0.000 0.859 220 S HN 0.620 nan 8.310 nan 0.000 0.494 221 W N 0.481 121.867 121.300 0.143 0.000 3.248 221 W HA 0.675 5.335 4.660 0.001 0.000 0.311 221 W C -1.986 174.677 176.519 0.240 0.000 1.258 221 W CA -1.674 55.753 57.345 0.137 0.000 1.191 221 W CB 0.156 29.644 29.460 0.047 0.000 1.389 221 W HN 0.178 nan 8.180 nan 0.000 0.561 222 Y N -0.011 120.462 120.300 0.288 0.000 2.625 222 Y HA 0.803 5.353 4.550 0.001 0.000 0.338 222 Y C -1.668 174.427 175.900 0.325 0.000 1.123 222 Y CA -1.798 56.413 58.100 0.186 0.000 1.046 222 Y CB 1.398 39.889 38.460 0.053 0.000 1.299 222 Y HN 0.343 nan 8.280 nan 0.000 0.464 223 L N 2.644 124.027 121.223 0.267 0.000 2.322 223 L HA 0.867 5.208 4.340 0.001 0.000 0.279 223 L C -0.274 176.638 176.870 0.070 0.000 1.036 223 L CA -1.207 53.691 54.840 0.096 0.000 0.807 223 L CB 2.025 44.183 42.059 0.165 0.000 1.226 223 L HN 0.923 nan 8.230 nan 0.000 0.433 224 A N 2.259 125.033 122.820 -0.076 0.000 3.082 224 A HA 0.647 4.967 4.320 0.001 0.000 0.328 224 A C 0.526 178.014 177.584 -0.159 0.000 1.089 224 A CA 0.107 52.051 52.037 -0.153 0.000 0.802 224 A CB 0.205 18.915 19.000 -0.482 0.000 1.138 224 A HN 0.995 nan 8.150 nan 0.000 0.474 225 G N 1.220 109.974 108.800 -0.076 0.000 2.601 225 G HA2 -0.324 3.636 3.960 0.001 0.000 0.306 225 G HA3 -0.324 3.636 3.960 0.001 0.000 0.306 225 G C 0.837 175.710 174.900 -0.045 0.000 1.172 225 G CA 0.560 45.629 45.100 -0.052 0.000 0.966 225 G HN 0.525 nan 8.290 nan 0.000 0.542 226 E N 1.779 121.954 120.200 -0.041 0.000 2.358 226 E HA 0.317 4.667 4.350 0.001 0.000 0.195 226 E C 1.557 178.129 176.600 -0.047 0.000 1.010 226 E CA 0.841 57.221 56.400 -0.033 0.000 0.856 226 E CB -0.106 29.585 29.700 -0.015 0.000 0.795 226 E HN 0.909 nan 8.360 nan 0.000 0.504 227 A N 1.875 124.656 122.820 -0.066 0.000 2.328 227 A HA 0.308 4.628 4.320 0.001 0.000 0.284 227 A C 0.257 177.759 177.584 -0.136 0.000 1.160 227 A CA -0.310 51.672 52.037 -0.092 0.000 0.818 227 A CB 0.509 19.462 19.000 -0.079 0.000 1.087 227 A HN -0.093 nan 8.150 nan 0.000 0.504 228 R N 3.771 124.187 120.500 -0.141 0.000 2.275 228 R HA 0.379 4.720 4.340 0.001 0.000 0.326 228 R C -1.452 174.735 176.300 -0.189 0.000 0.973 228 R CA -0.488 55.528 56.100 -0.140 0.000 0.854 228 R CB 0.466 30.697 30.300 -0.115 0.000 1.156 228 R HN 0.617 nan 8.270 nan 0.000 0.487 229 L N 2.888 123.921 121.223 -0.316 0.000 2.343 229 L HA 0.458 4.798 4.340 0.001 0.000 0.275 229 L C 0.733 177.576 176.870 -0.045 0.000 1.056 229 L CA -0.461 54.181 54.840 -0.328 0.000 0.804 229 L CB 1.392 43.057 42.059 -0.656 0.000 1.203 229 L HN 0.446 nan 8.230 nan 0.000 0.440 230 T N 2.022 116.604 114.554 0.046 0.000 2.882 230 T HA 0.628 4.979 4.350 0.001 0.000 0.287 230 T C -0.011 174.829 174.700 0.234 0.000 0.992 230 T CA -0.290 61.904 62.100 0.157 0.000 1.076 230 T CB 1.709 70.645 68.868 0.114 0.000 0.961 230 T HN 0.299 nan 8.240 nan 0.000 0.490 231 V N 2.834 122.903 119.914 0.258 0.000 2.823 231 V HA 0.501 4.621 4.120 0.001 0.000 0.312 231 V C -0.116 176.095 176.094 0.196 0.000 1.072 231 V CA -0.979 61.482 62.300 0.269 0.000 0.937 231 V CB 2.108 34.105 31.823 0.289 0.000 1.013 231 V HN 0.665 nan 8.190 nan 0.000 0.430 232 V N 6.152 126.175 119.914 0.182 0.000 2.461 232 V HA 0.485 4.606 4.120 0.001 0.000 0.275 232 V C -2.248 173.886 176.094 0.068 0.000 1.047 232 V CA -1.897 60.472 62.300 0.114 0.000 0.955 232 V CB 1.731 33.616 31.823 0.104 0.000 0.988 232 V HN 0.848 nan 8.190 nan 0.000 0.471 233 P HA 0.274 nan 4.420 nan 0.000 0.280 233 P C -0.745 176.525 177.300 -0.050 0.000 1.300 233 P CA 0.080 63.188 63.100 0.014 0.000 0.785 233 P CB 0.915 32.629 31.700 0.023 0.000 0.874 234 V N 1.326 121.190 119.914 -0.084 0.000 2.769 234 V HA 0.828 4.948 4.120 0.001 0.000 0.312 234 V C 0.126 176.144 176.094 -0.127 0.000 1.058 234 V CA -0.941 61.250 62.300 -0.182 0.000 0.952 234 V CB 1.781 33.361 31.823 -0.405 0.000 1.019 234 V HN 0.524 nan 8.190 nan 0.000 0.445 235 S N 1.306 116.917 115.700 -0.149 0.000 2.687 235 S HA 0.391 4.861 4.470 0.001 0.000 0.283 235 S C 0.874 175.380 174.600 -0.157 0.000 1.170 235 S CA 0.276 58.411 58.200 -0.109 0.000 1.008 235 S CB 1.470 64.620 63.200 -0.085 0.000 1.026 235 S HN 1.024 nan 8.310 nan 0.000 0.541 236 E N 0.511 120.650 120.200 -0.102 0.000 2.097 236 E HA -0.233 4.118 4.350 0.001 0.000 0.196 236 E C 1.270 177.785 176.600 -0.142 0.000 1.000 236 E CA 1.614 57.942 56.400 -0.119 0.000 0.804 236 E CB -0.084 29.602 29.700 -0.024 0.000 0.740 236 E HN 0.705 nan 8.360 nan 0.000 0.454 237 E N 0.485 120.624 120.200 -0.101 0.000 2.152 237 E HA -0.147 4.204 4.350 0.001 0.000 0.192 237 E C 1.876 178.410 176.600 -0.110 0.000 0.983 237 E CA 0.797 57.145 56.400 -0.086 0.000 0.818 237 E CB -0.137 29.529 29.700 -0.057 0.000 0.758 237 E HN 0.427 nan 8.360 nan 0.000 0.467 238 E N 0.271 120.385 120.200 -0.143 0.000 2.051 238 E HA -0.111 4.239 4.350 0.001 0.000 0.192 238 E C 2.144 178.619 176.600 -0.207 0.000 0.991 238 E CA 1.037 57.337 56.400 -0.168 0.000 0.799 238 E CB 0.066 29.643 29.700 -0.205 0.000 0.748 238 E HN -0.003 nan 8.360 nan 0.000 0.449 239 V N 1.223 120.953 119.914 -0.306 0.000 2.343 239 V HA -0.291 3.829 4.120 0.001 0.000 0.247 239 V C 2.430 178.406 176.094 -0.196 0.000 1.051 239 V CA 2.014 64.104 62.300 -0.351 0.000 1.036 239 V CB -0.507 30.873 31.823 -0.738 0.000 0.654 239 V HN 0.236 nan 8.190 nan 0.000 0.451 240 R N 0.302 120.700 120.500 -0.169 0.000 2.080 240 R HA -0.238 4.103 4.340 0.001 0.000 0.236 240 R C 2.295 178.563 176.300 -0.053 0.000 1.137 240 R CA 2.355 58.397 56.100 -0.096 0.000 0.943 240 R CB -0.293 29.963 30.300 -0.073 0.000 0.846 240 R HN 0.635 nan 8.270 nan 0.000 0.431 241 E N -0.039 120.131 120.200 -0.051 0.000 2.110 241 E HA -0.175 4.175 4.350 0.001 0.000 0.193 241 E C 1.974 178.577 176.600 0.005 0.000 0.988 241 E CA 1.149 57.535 56.400 -0.023 0.000 0.804 241 E CB -0.151 29.531 29.700 -0.030 0.000 0.745 241 E HN 0.505 nan 8.360 nan 0.000 0.458 242 A N 1.125 123.955 122.820 0.016 0.000 1.908 242 A HA -0.180 4.141 4.320 0.001 0.000 0.218 242 A C 2.187 179.824 177.584 0.088 0.000 1.181 242 A CA 1.183 53.270 52.037 0.083 0.000 0.627 242 A CB -0.626 18.497 19.000 0.205 0.000 0.818 242 A HN 0.139 nan 8.150 nan 0.000 0.445 243 L N -0.773 120.485 121.223 0.059 0.000 2.056 243 L HA -0.141 4.199 4.340 0.001 0.000 0.207 243 L C 2.527 179.495 176.870 0.164 0.000 1.078 243 L CA 0.968 55.863 54.840 0.092 0.000 0.749 243 L CB -0.515 41.526 42.059 -0.031 0.000 0.901 243 L HN 0.235 nan 8.230 nan 0.000 0.433 244 V N -0.187 119.773 119.914 0.077 0.000 2.295 244 V HA -0.276 3.844 4.120 0.001 0.000 0.246 244 V C 2.600 178.720 176.094 0.044 0.000 1.049 244 V CA 1.724 64.057 62.300 0.055 0.000 1.024 244 V CB -0.615 31.219 31.823 0.018 0.000 0.648 244 V HN 0.403 nan 8.190 nan 0.000 0.447 245 R N -0.165 120.360 120.500 0.041 0.000 2.152 245 R HA -0.098 4.242 4.340 0.001 0.000 0.232 245 R C 2.195 178.510 176.300 0.025 0.000 1.117 245 R CA 1.483 57.599 56.100 0.026 0.000 0.981 245 R CB -0.339 29.976 30.300 0.026 0.000 0.870 245 R HN 0.393 nan 8.270 nan 0.000 0.451 246 S N -0.694 115.046 115.700 0.067 0.000 2.593 246 S HA 0.111 4.581 4.470 0.001 0.000 0.217 246 S C 0.931 175.490 174.600 -0.068 0.000 0.966 246 S CA 0.625 58.856 58.200 0.051 0.000 0.914 246 S CB 0.898 64.214 63.200 0.193 0.000 0.776 246 S HN 0.662 nan 8.310 nan 0.000 0.523 247 G N 0.741 109.512 108.800 -0.049 0.000 2.149 247 G HA2 -0.255 3.706 3.960 0.001 0.000 0.235 247 G HA3 -0.255 3.706 3.960 0.001 0.000 0.235 247 G C -0.245 174.532 174.900 -0.205 0.000 1.018 247 G CA -0.287 44.734 45.100 -0.131 0.000 0.728 247 G HN 0.489 nan 8.290 nan 0.000 0.508 248 Y N -0.170 120.105 120.300 -0.041 0.000 2.376 248 Y HA 0.593 5.143 4.550 0.001 0.000 0.325 248 Y C 0.807 176.673 175.900 -0.058 0.000 1.199 248 Y CA -0.576 57.495 58.100 -0.048 0.000 1.206 248 Y CB 1.191 39.626 38.460 -0.041 0.000 1.229 248 Y HN 0.084 nan 8.280 nan 0.000 0.480 249 K N 1.853 122.310 120.400 0.095 0.000 2.183 249 K HA 0.472 4.792 4.320 0.001 0.000 0.274 249 K C -1.463 175.121 176.600 -0.026 0.000 1.009 249 K CA -0.517 55.775 56.287 0.009 0.000 0.888 249 K CB 0.841 33.318 32.500 -0.039 0.000 1.078 249 K HN 0.512 nan 8.250 nan 0.000 0.459 250 V N 6.827 126.709 119.914 -0.053 0.000 2.372 250 V HA 0.142 4.262 4.120 0.001 0.000 0.261 250 V C 1.299 177.290 176.094 -0.171 0.000 1.055 250 V CA -0.391 61.853 62.300 -0.093 0.000 0.930 250 V CB 0.701 32.491 31.823 -0.056 0.000 1.031 250 V HN 0.782 nan 8.190 nan 0.000 0.479 251 R N 2.288 122.586 120.500 -0.337 0.000 2.161 251 R HA 0.145 4.486 4.340 0.001 0.000 0.213 251 R C 0.083 176.203 176.300 -0.300 0.000 1.055 251 R CA 0.474 56.257 56.100 -0.528 0.000 0.996 251 R CB 0.157 29.660 30.300 -1.329 0.000 0.901 251 R HN 0.794 nan 8.270 nan 0.000 0.456 252 D N -0.995 119.341 120.400 -0.107 0.000 2.787 252 D HA 0.285 4.925 4.640 0.001 0.000 0.215 252 D C -2.110 174.294 176.300 0.174 0.000 1.246 252 D CA -0.514 53.549 54.000 0.104 0.000 0.798 252 D CB 1.180 42.160 40.800 0.299 0.000 1.649 252 D HN -0.162 nan 8.370 nan 0.000 0.507 253 L N 3.221 124.555 121.223 0.186 0.000 2.596 253 L HA 0.593 4.933 4.340 0.001 0.000 0.265 253 L C -1.532 175.499 176.870 0.267 0.000 0.962 253 L CA -0.111 54.858 54.840 0.215 0.000 0.891 253 L CB 1.382 43.500 42.059 0.099 0.000 1.248 253 L HN 0.508 nan 8.230 nan 0.000 0.410 254 R N 2.608 123.354 120.500 0.410 0.000 2.803 254 R HA 0.862 5.202 4.340 0.001 0.000 0.276 254 R C -0.889 175.748 176.300 0.561 0.000 0.978 254 R CA -0.963 55.402 56.100 0.442 0.000 0.939 254 R CB 2.220 32.794 30.300 0.456 0.000 1.179 254 R HN 0.487 nan 8.270 nan 0.000 0.472 255 T N 1.357 116.169 114.554 0.430 0.000 2.829 255 T HA 0.272 4.623 4.350 0.001 0.000 0.280 255 T C -1.617 173.131 174.700 0.080 0.000 0.999 255 T CA -0.520 61.741 62.100 0.269 0.000 0.983 255 T CB 0.855 69.805 68.868 0.136 0.000 0.968 255 T HN 0.427 nan 8.240 nan 0.000 0.446 256 Y N 3.946 123.936 120.300 -0.516 0.000 2.328 256 Y HA 0.606 5.157 4.550 0.001 0.000 0.337 256 Y C -0.629 175.005 175.900 -0.443 0.000 0.966 256 Y CA -1.124 56.459 58.100 -0.862 0.000 1.136 256 Y CB 0.485 37.761 38.460 -1.973 0.000 1.170 256 Y HN 0.550 nan 8.280 nan 0.000 0.470 257 I N 7.476 127.611 120.570 -0.724 0.000 2.395 257 I HA 0.119 4.290 4.170 0.001 0.000 0.289 257 I C -0.049 175.638 176.117 -0.718 0.000 1.023 257 I CA -0.602 60.385 61.300 -0.522 0.000 1.350 257 I CB 1.164 38.963 38.000 -0.335 0.000 1.409 257 I HN 0.668 nan 8.210 nan 0.000 0.507 258 M N 10.127 129.501 119.600 -0.377 0.000 2.292 258 M HA 0.237 4.717 4.480 0.001 0.000 0.342 258 M C -2.275 173.875 176.300 -0.250 0.000 1.538 258 M CA -1.461 53.684 55.300 -0.259 0.000 1.163 258 M CB 0.003 32.529 32.600 -0.123 0.000 1.823 258 M HN 0.178 nan 8.290 nan 0.000 0.462 259 P HA 0.170 nan 4.420 nan 0.000 0.272 259 P C -0.185 177.013 177.300 -0.171 0.000 1.223 259 P CA -0.123 62.864 63.100 -0.190 0.000 0.784 259 P CB 0.485 32.087 31.700 -0.162 0.000 0.923 260 A N 2.499 125.274 122.820 -0.076 0.000 1.892 260 A HA -0.262 4.059 4.320 0.001 0.000 0.218 260 A C 1.930 179.491 177.584 -0.040 0.000 1.188 260 A CA 2.354 54.365 52.037 -0.043 0.000 0.631 260 A CB -2.088 16.913 19.000 0.003 0.000 0.822 260 A HN 0.847 nan 8.150 nan 0.000 0.447 261 H N -1.334 117.718 119.070 -0.031 0.000 2.518 261 H HA 0.149 4.705 4.556 0.001 0.000 0.289 261 H C 1.132 176.442 175.328 -0.031 0.000 1.051 261 H CA 1.405 57.437 56.048 -0.027 0.000 1.280 261 H CB -0.335 29.413 29.762 -0.022 0.000 1.380 261 H HN 0.385 nan 8.280 nan 0.000 0.566 262 L N 0.431 121.379 121.223 -0.459 0.000 2.769 262 L HA 0.195 4.535 4.340 0.001 0.000 0.240 262 L C -0.004 176.753 176.870 -0.188 0.000 1.163 262 L CA -0.001 54.645 54.840 -0.323 0.000 0.962 262 L CB 0.146 41.982 42.059 -0.372 0.000 1.258 262 L HN 0.335 nan 8.230 nan 0.000 0.513 263 Q N 0.946 120.661 119.800 -0.141 0.000 2.456 263 Q HA 0.142 4.482 4.340 0.001 0.000 0.234 263 Q C 0.609 176.570 176.000 -0.066 0.000 1.061 263 Q CA -0.143 55.597 55.803 -0.104 0.000 0.896 263 Q CB 0.781 29.469 28.738 -0.084 0.000 1.233 263 Q HN 0.145 nan 8.270 nan 0.000 0.506 264 T N -2.015 112.497 114.554 -0.069 0.000 3.252 264 T HA 0.374 4.724 4.350 0.001 0.000 0.286 264 T C 1.148 175.849 174.700 0.002 0.000 1.013 264 T CA 0.169 62.248 62.100 -0.036 0.000 0.914 264 T CB 0.592 69.427 68.868 -0.054 0.000 1.131 264 T HN 0.722 nan 8.240 nan 0.000 0.529 265 G N 1.437 110.256 108.800 0.032 0.000 2.253 265 G HA2 -0.365 3.596 3.960 0.001 0.000 0.251 265 G HA3 -0.365 3.596 3.960 0.001 0.000 0.251 265 G C 0.982 176.000 174.900 0.197 0.000 0.998 265 G CA 0.577 45.753 45.100 0.128 0.000 0.621 265 G HN 1.416 nan 8.290 nan 0.000 0.524 266 V N -0.793 119.166 119.914 0.075 0.000 3.623 266 V HA 0.512 4.633 4.120 0.001 0.000 0.271 266 V C 0.337 176.439 176.094 0.012 0.000 1.248 266 V CA 1.652 64.016 62.300 0.106 0.000 1.156 266 V CB -0.561 31.274 31.823 0.020 0.000 0.870 266 V HN 1.102 nan 8.190 nan 0.000 0.453 267 D N -0.897 119.282 120.400 -0.367 0.000 2.893 267 D HA 0.213 4.853 4.640 0.001 0.000 0.346 267 D C -0.892 174.778 176.300 -1.050 0.000 1.402 267 D CA 0.237 53.633 54.000 -1.006 0.000 0.815 267 D CB -0.052 40.499 40.800 -0.415 0.000 1.403 267 D HN 0.142 nan 8.370 nan 0.000 0.484 268 D N -0.117 119.686 120.400 -0.994 0.000 2.740 268 D HA 0.195 4.835 4.640 0.001 0.000 0.301 268 D C 0.093 176.222 176.300 -0.285 0.000 1.408 268 D CA -0.319 53.364 54.000 -0.528 0.000 0.808 268 D CB -0.049 40.489 40.800 -0.438 0.000 1.128 268 D HN 0.500 nan 8.370 nan 0.000 0.465 269 V N -0.247 119.523 119.914 -0.241 0.000 2.811 269 V HA 0.290 4.411 4.120 0.001 0.000 0.302 269 V C 0.819 176.858 176.094 -0.090 0.000 1.063 269 V CA -0.162 62.066 62.300 -0.120 0.000 1.088 269 V CB 1.716 33.498 31.823 -0.069 0.000 0.982 269 V HN -0.055 nan 8.190 nan 0.000 0.485 270 K N 3.928 124.296 120.400 -0.053 0.000 2.308 270 K HA 0.408 4.728 4.320 0.001 0.000 0.197 270 K C 0.643 177.203 176.600 -0.068 0.000 1.049 270 K CA 1.020 57.271 56.287 -0.060 0.000 0.991 270 K CB 0.691 33.164 32.500 -0.044 0.000 0.836 270 K HN 1.004 nan 8.250 nan 0.000 0.500 271 G N -0.027 108.756 108.800 -0.029 0.000 2.645 271 G HA2 0.484 4.444 3.960 0.001 0.000 0.292 271 G HA3 0.484 4.444 3.960 0.001 0.000 0.292 271 G C -1.665 173.260 174.900 0.041 0.000 1.415 271 G CA -0.502 44.579 45.100 -0.031 0.000 0.785 271 G HN -0.149 nan 8.290 nan 0.000 0.483 272 V N 0.478 120.403 119.914 0.019 0.000 2.656 272 V HA 0.674 4.794 4.120 0.001 0.000 0.307 272 V C -0.715 175.416 176.094 0.062 0.000 1.051 272 V CA -0.711 61.596 62.300 0.011 0.000 0.893 272 V CB 1.354 33.175 31.823 -0.002 0.000 0.999 272 V HN 0.832 nan 8.190 nan 0.000 0.426 273 F N 3.354 123.380 119.950 0.127 0.000 2.432 273 F HA 0.855 5.382 4.527 0.000 0.000 0.329 273 F C -1.106 174.941 175.800 0.411 0.000 1.076 273 F CA -1.558 56.590 58.000 0.247 0.000 1.018 273 F CB 1.232 40.302 39.000 0.116 0.000 1.201 273 F HN 0.396 nan 8.300 nan 0.000 0.489 274 F N 2.470 122.765 119.950 0.575 0.000 2.518 274 F HA 0.800 5.328 4.527 0.001 0.000 0.323 274 F C -1.227 174.776 175.800 0.340 0.000 1.129 274 F CA -0.906 57.285 58.000 0.318 0.000 0.920 274 F CB 1.446 40.491 39.000 0.076 0.000 1.160 274 F HN 0.929 nan 8.300 nan 0.000 0.440 275 A N 5.527 128.109 122.820 -0.396 0.000 2.343 275 A HA 0.541 4.861 4.320 0.001 0.000 0.308 275 A C -2.337 174.994 177.584 -0.423 0.000 1.092 275 A CA -0.446 51.460 52.037 -0.218 0.000 0.751 275 A CB 0.596 19.580 19.000 -0.026 0.000 1.203 275 A HN 0.831 nan 8.150 nan 0.000 0.452 276 W N 3.619 124.743 121.300 -0.294 0.000 2.294 276 W HA 0.686 5.347 4.660 0.000 0.000 0.314 276 W C -0.528 175.937 176.519 -0.090 0.000 1.044 276 W CA -1.267 55.968 57.345 -0.183 0.000 1.284 276 W CB 0.849 30.308 29.460 -0.001 0.000 1.231 276 W HN 0.932 nan 8.180 nan 0.000 0.419 277 A N 5.116 128.046 122.820 0.183 0.000 2.380 277 A HA 0.714 5.035 4.320 0.001 0.000 0.315 277 A C -1.332 176.381 177.584 0.215 0.000 1.101 277 A CA -0.762 51.281 52.037 0.009 0.000 0.771 277 A CB 1.861 20.703 19.000 -0.264 0.000 1.287 277 A HN 0.619 nan 8.150 nan 0.000 0.436 278 Q N 1.196 121.116 119.800 0.200 0.000 2.321 278 Q HA 0.389 4.729 4.340 0.001 0.000 0.270 278 Q C -0.795 175.298 176.000 0.154 0.000 1.032 278 Q CA -0.605 55.293 55.803 0.158 0.000 0.784 278 Q CB 1.336 30.075 28.738 0.002 0.000 1.264 278 Q HN 0.701 nan 8.270 nan 0.000 0.448 279 K N 2.604 123.029 120.400 0.042 0.000 2.416 279 K HA 0.292 4.612 4.320 0.001 0.000 0.283 279 K C -1.147 175.353 176.600 -0.166 0.000 1.037 279 K CA -0.020 56.116 56.287 -0.252 0.000 0.995 279 K CB 0.710 33.031 32.500 -0.299 0.000 0.938 279 K HN 0.477 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.810 119.914 -0.173 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 280 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556