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 1weg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VARVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.432 176.300 0.220 0.000 1.140 1 M CA 0.000 55.387 55.300 0.146 0.000 0.988 1 M CB 0.000 32.677 32.600 0.129 0.000 1.302 2 Q N 1.983 121.875 119.800 0.153 0.000 2.474 2 Q HA 0.608 4.939 4.340 -0.015 0.000 0.256 2 Q C 0.937 177.037 176.000 0.167 0.000 1.048 2 Q CA 0.726 56.605 55.803 0.127 0.000 0.922 2 Q CB 0.404 29.187 28.738 0.075 0.000 1.288 2 Q HN 1.160 nan 8.270 nan 0.000 0.484 3 A N 0.506 123.382 122.820 0.093 0.000 1.908 3 A HA -0.141 4.170 4.320 -0.015 0.000 0.218 3 A C 2.533 180.175 177.584 0.097 0.000 1.181 3 A CA 2.589 54.664 52.037 0.064 0.000 0.627 3 A CB -0.983 17.985 19.000 -0.052 0.000 0.818 3 A HN 1.657 nan 8.150 nan 0.000 0.445 4 S N -0.543 115.191 115.700 0.057 0.000 2.383 4 S HA -0.296 4.166 4.470 -0.015 0.000 0.229 4 S C 2.085 176.740 174.600 0.093 0.000 1.030 4 S CA 1.563 59.792 58.200 0.047 0.000 1.002 4 S CB -0.529 62.685 63.200 0.024 0.000 0.829 4 S HN 0.712 nan 8.310 nan 0.000 0.467 5 Q N -0.318 119.554 119.800 0.120 0.000 2.083 5 Q HA -0.077 4.255 4.340 -0.015 0.000 0.198 5 Q C 1.917 178.019 176.000 0.170 0.000 0.969 5 Q CA 1.187 57.062 55.803 0.120 0.000 0.838 5 Q CB -0.282 28.518 28.738 0.103 0.000 0.900 5 Q HN 0.595 nan 8.270 nan 0.000 0.436 6 F N 1.306 121.305 119.950 0.081 0.000 2.046 6 F HA -0.273 4.246 4.527 -0.012 0.000 0.297 6 F C 2.611 178.516 175.800 0.176 0.000 1.123 6 F CA 2.156 60.230 58.000 0.123 0.000 1.199 6 F CB -0.706 38.394 39.000 0.167 0.000 0.972 6 F HN 0.227 nan 8.300 nan 0.000 0.474 7 S N 0.497 116.475 115.700 0.465 0.000 2.383 7 S HA -0.134 4.327 4.470 -0.015 0.000 0.227 7 S C 2.261 177.011 174.600 0.250 0.000 1.026 7 S CA 0.881 59.271 58.200 0.318 0.000 0.981 7 S CB -1.291 61.836 63.200 -0.122 0.000 0.818 7 S HN 0.462 nan 8.310 nan 0.000 0.472 8 A N 1.743 124.659 122.820 0.160 0.000 1.902 8 A HA -0.134 4.177 4.320 -0.015 0.000 0.217 8 A C 2.378 180.047 177.584 0.142 0.000 1.181 8 A CA 1.617 53.731 52.037 0.129 0.000 0.623 8 A CB -0.838 18.215 19.000 0.090 0.000 0.818 8 A HN 0.683 nan 8.150 nan 0.000 0.443 9 Q N -0.634 119.233 119.800 0.112 0.000 2.172 9 Q HA -0.069 4.262 4.340 -0.015 0.000 0.200 9 Q C 2.133 178.218 176.000 0.142 0.000 0.964 9 Q CA 1.402 57.257 55.803 0.087 0.000 0.855 9 Q CB -0.246 28.487 28.738 -0.008 0.000 0.918 9 Q HN 0.516 nan 8.270 nan 0.000 0.444 10 V N 1.150 121.151 119.914 0.145 0.000 2.358 10 V HA -0.235 3.876 4.120 -0.015 0.000 0.246 10 V C 2.178 178.504 176.094 0.388 0.000 1.047 10 V CA 1.405 63.837 62.300 0.220 0.000 1.035 10 V CB -0.446 31.511 31.823 0.222 0.000 0.658 10 V HN 0.331 nan 8.190 nan 0.000 0.452 11 L N -0.260 121.176 121.223 0.355 0.000 2.046 11 L HA -0.170 4.161 4.340 -0.015 0.000 0.208 11 L C 2.414 179.454 176.870 0.284 0.000 1.077 11 L CA 1.545 56.582 54.840 0.327 0.000 0.747 11 L CB -0.753 41.459 42.059 0.255 0.000 0.896 11 L HN 0.352 nan 8.230 nan 0.000 0.432 12 D N -0.784 119.757 120.400 0.235 0.000 2.117 12 D HA -0.236 4.395 4.640 -0.015 0.000 0.197 12 D C 1.728 178.155 176.300 0.211 0.000 0.987 12 D CA 1.170 55.276 54.000 0.177 0.000 0.829 12 D CB -0.217 40.673 40.800 0.150 0.000 0.961 12 D HN 0.421 nan 8.370 nan 0.000 0.460 13 W N 0.935 122.321 121.300 0.144 0.000 2.354 13 W HA -0.277 4.374 4.660 -0.015 0.000 0.315 13 W C 2.309 178.964 176.519 0.227 0.000 1.206 13 W CA 1.242 58.714 57.345 0.211 0.000 1.290 13 W CB -0.821 28.726 29.460 0.146 0.000 1.152 13 W HN -0.031 nan 8.180 nan 0.000 0.489 14 Y N 1.906 122.272 120.300 0.111 0.000 2.165 14 Y HA -0.301 4.241 4.550 -0.013 0.000 0.286 14 Y C 2.286 178.062 175.900 -0.206 0.000 1.155 14 Y CA 2.544 60.565 58.100 -0.131 0.000 1.164 14 Y CB -0.807 37.711 38.460 0.098 0.000 0.978 14 Y HN -0.038 nan 8.280 nan 0.000 0.513 15 D N 0.003 120.350 120.400 -0.088 0.000 2.123 15 D HA -0.227 4.405 4.640 -0.015 0.000 0.196 15 D C 1.988 178.080 176.300 -0.347 0.000 0.992 15 D CA 1.828 55.721 54.000 -0.178 0.000 0.833 15 D CB -0.231 40.539 40.800 -0.051 0.000 0.954 15 D HN 0.399 nan 8.370 nan 0.000 0.455 16 K N -0.948 119.196 120.400 -0.428 0.000 2.262 16 K HA -0.064 4.247 4.320 -0.015 0.000 0.200 16 K C 1.037 177.059 176.600 -0.963 0.000 1.049 16 K CA 0.604 56.485 56.287 -0.678 0.000 0.979 16 K CB 0.332 32.363 32.500 -0.782 0.000 0.773 16 K HN 0.144 nan 8.250 nan 0.000 0.474 17 Y N -0.886 119.013 120.300 -0.668 0.000 2.494 17 Y HA 0.299 4.840 4.550 -0.015 0.000 0.271 17 Y C 1.016 176.443 175.900 -0.789 0.000 1.113 17 Y CA -0.353 57.315 58.100 -0.719 0.000 1.240 17 Y CB 0.112 38.034 38.460 -0.896 0.000 1.268 17 Y HN -0.045 nan 8.280 nan 0.000 0.510 18 G N 1.693 109.953 108.800 -0.900 0.000 2.353 18 G HA2 0.167 4.119 3.960 -0.015 0.000 0.239 18 G HA3 0.167 4.119 3.960 -0.015 0.000 0.239 18 G C -0.261 174.259 174.900 -0.633 0.000 1.295 18 G CA -0.293 44.279 45.100 -0.880 0.000 0.884 18 G HN 0.029 nan 8.290 nan 0.000 0.537 19 R N 0.884 121.232 120.500 -0.252 0.000 2.347 19 R HA 0.297 4.628 4.340 -0.015 0.000 0.304 19 R C 0.701 176.947 176.300 -0.089 0.000 1.072 19 R CA 0.061 56.071 56.100 -0.151 0.000 0.980 19 R CB 0.446 30.714 30.300 -0.053 0.000 0.986 19 R HN 0.565 nan 8.270 nan 0.000 0.448 20 K N 1.737 122.059 120.400 -0.130 0.000 2.501 20 K HA 0.107 4.418 4.320 -0.015 0.000 0.204 20 K C 0.072 176.623 176.600 -0.082 0.000 1.067 20 K CA 0.398 56.658 56.287 -0.045 0.000 1.060 20 K CB 1.173 33.633 32.500 -0.068 0.000 0.873 20 K HN 0.723 nan 8.250 nan 0.000 0.540 21 T N -1.832 112.641 114.554 -0.135 0.000 3.132 21 T HA 0.320 4.661 4.350 -0.015 0.000 0.274 21 T C 0.560 175.111 174.700 -0.248 0.000 1.011 21 T CA -0.472 61.535 62.100 -0.155 0.000 0.899 21 T CB -0.044 68.746 68.868 -0.129 0.000 1.089 21 T HN -0.057 nan 8.240 nan 0.000 0.543 22 L N 1.499 122.490 121.223 -0.387 0.000 2.482 22 L HA 0.220 4.551 4.340 -0.015 0.000 0.273 22 L C -1.136 175.305 176.870 -0.715 0.000 1.228 22 L CA -1.847 52.559 54.840 -0.725 0.000 0.827 22 L CB 0.506 41.835 42.059 -1.218 0.000 1.099 22 L HN -0.044 nan 8.230 nan 0.000 0.494 23 P HA -0.185 nan 4.420 nan 0.000 0.216 23 P C 0.667 177.892 177.300 -0.125 0.000 1.150 23 P CA 1.494 64.434 63.100 -0.267 0.000 0.843 23 P CB -0.013 31.694 31.700 0.011 0.000 0.787 24 W N -1.075 120.043 121.300 -0.305 0.000 3.405 24 W HA 0.278 4.931 4.660 -0.011 0.000 0.300 24 W C 1.170 177.637 176.519 -0.087 0.000 1.286 24 W CA -0.096 57.085 57.345 -0.274 0.000 1.762 24 W CB -1.361 27.710 29.460 -0.649 0.000 1.087 24 W HN 0.027 nan 8.180 nan 0.000 0.703 25 Q N 0.609 120.347 119.800 -0.104 0.000 2.280 25 Q HA 0.251 4.582 4.340 -0.015 0.000 0.228 25 Q C 0.410 176.419 176.000 0.016 0.000 0.857 25 Q CA -0.002 55.793 55.803 -0.013 0.000 0.939 25 Q CB 0.766 29.450 28.738 -0.089 0.000 1.114 25 Q HN 0.324 nan 8.270 nan 0.000 0.514 26 I N 2.208 122.782 120.570 0.007 0.000 2.342 26 I HA 0.073 4.234 4.170 -0.015 0.000 0.291 26 I C -0.660 175.506 176.117 0.082 0.000 1.010 26 I CA -0.409 60.911 61.300 0.033 0.000 1.308 26 I CB 0.958 38.969 38.000 0.018 0.000 1.400 26 I HN 0.102 nan 8.210 nan 0.000 0.488 27 D N 4.353 124.799 120.400 0.077 0.000 2.735 27 D HA -0.179 4.453 4.640 -0.015 0.000 0.235 27 D C -0.280 176.094 176.300 0.123 0.000 1.175 27 D CA 0.860 54.917 54.000 0.093 0.000 0.683 27 D CB -0.770 40.087 40.800 0.094 0.000 1.008 27 D HN 0.496 nan 8.370 nan 0.000 0.416 28 K N 0.610 121.082 120.400 0.120 0.000 2.469 28 K HA 0.347 4.658 4.320 -0.015 0.000 0.274 28 K C 0.822 177.503 176.600 0.135 0.000 0.983 28 K CA 0.468 56.838 56.287 0.140 0.000 0.974 28 K CB 0.587 33.163 32.500 0.127 0.000 0.913 28 K HN 0.370 nan 8.250 nan 0.000 0.493 29 T N -0.938 113.704 114.554 0.147 0.000 2.868 29 T HA 0.262 4.603 4.350 -0.015 0.000 0.306 29 T C -2.480 172.272 174.700 0.087 0.000 1.224 29 T CA -1.885 60.296 62.100 0.135 0.000 1.012 29 T CB 1.876 70.855 68.868 0.185 0.000 1.221 29 T HN 0.146 nan 8.240 nan 0.000 0.499 30 P HA -0.099 nan 4.420 nan 0.000 0.216 30 P C 1.046 178.107 177.300 -0.398 0.000 1.150 30 P CA 0.778 63.779 63.100 -0.165 0.000 0.837 30 P CB -0.139 31.496 31.700 -0.108 0.000 0.786 31 Y N 1.346 121.444 120.300 -0.338 0.000 2.145 31 Y HA -0.192 4.349 4.550 -0.016 0.000 0.286 31 Y C 1.891 177.886 175.900 0.158 0.000 1.145 31 Y CA 1.644 59.668 58.100 -0.126 0.000 1.148 31 Y CB -0.675 37.866 38.460 0.134 0.000 0.981 31 Y HN -0.165 nan 8.280 nan 0.000 0.507 32 K N -0.742 119.696 120.400 0.063 0.000 2.057 32 K HA -0.098 4.213 4.320 -0.015 0.000 0.206 32 K C 2.051 178.730 176.600 0.131 0.000 1.050 32 K CA 1.468 57.842 56.287 0.144 0.000 0.935 32 K CB -0.394 32.320 32.500 0.357 0.000 0.715 32 K HN 0.210 nan 8.250 nan 0.000 0.439 33 V N 0.469 120.424 119.914 0.068 0.000 2.343 33 V HA -0.230 3.881 4.120 -0.015 0.000 0.247 33 V C 1.974 178.047 176.094 -0.035 0.000 1.051 33 V CA 1.722 64.028 62.300 0.009 0.000 1.036 33 V CB -0.528 31.316 31.823 0.034 0.000 0.654 33 V HN 0.491 nan 8.190 nan 0.000 0.451 34 W N 0.785 121.943 121.300 -0.238 0.000 2.354 34 W HA -0.216 4.433 4.660 -0.019 0.000 0.315 34 W C 2.144 178.584 176.519 -0.132 0.000 1.206 34 W CA 1.843 59.069 57.345 -0.199 0.000 1.290 34 W CB -0.705 28.561 29.460 -0.324 0.000 1.152 34 W HN 0.223 nan 8.180 nan 0.000 0.489 35 L N 1.815 122.789 121.223 -0.414 0.000 2.012 35 L HA -0.220 4.111 4.340 -0.015 0.000 0.210 35 L C 2.802 179.443 176.870 -0.381 0.000 1.073 35 L CA 3.161 57.637 54.840 -0.606 0.000 0.748 35 L CB -1.442 40.380 42.059 -0.395 0.000 0.891 35 L HN 0.234 nan 8.230 nan 0.000 0.431 36 S N -1.817 113.701 115.700 -0.304 0.000 2.368 36 S HA -0.142 4.320 4.470 -0.015 0.000 0.224 36 S C 1.850 176.066 174.600 -0.640 0.000 1.029 36 S CA 0.837 58.626 58.200 -0.686 0.000 0.988 36 S CB -0.638 61.764 63.200 -1.330 0.000 0.838 36 S HN 0.509 nan 8.310 nan 0.000 0.462 37 E N 1.285 121.218 120.200 -0.445 0.000 2.077 37 E HA -0.060 4.281 4.350 -0.015 0.000 0.193 37 E C 2.353 178.794 176.600 -0.265 0.000 0.989 37 E CA 1.169 57.385 56.400 -0.307 0.000 0.800 37 E CB -0.690 28.917 29.700 -0.155 0.000 0.746 37 E HN 0.475 nan 8.360 nan 0.000 0.452 38 V N 1.273 121.006 119.914 -0.302 0.000 2.343 38 V HA -0.251 3.860 4.120 -0.015 0.000 0.247 38 V C 2.442 178.457 176.094 -0.133 0.000 1.051 38 V CA 1.653 63.818 62.300 -0.224 0.000 1.036 38 V CB -0.455 31.157 31.823 -0.351 0.000 0.654 38 V HN 0.260 nan 8.190 nan 0.000 0.451 39 M N -0.891 118.581 119.600 -0.214 0.000 2.229 39 M HA -0.095 4.376 4.480 -0.015 0.000 0.264 39 M C 2.019 178.149 176.300 -0.285 0.000 1.063 39 M CA 1.717 56.854 55.300 -0.271 0.000 1.114 39 M CB -0.308 32.035 32.600 -0.428 0.000 1.387 39 M HN 0.269 nan 8.290 nan 0.000 0.420 40 L N -0.371 120.659 121.223 -0.322 0.000 2.395 40 L HA -0.126 4.206 4.340 -0.015 0.000 0.218 40 L C 2.341 179.106 176.870 -0.176 0.000 1.130 40 L CA 0.519 55.197 54.840 -0.270 0.000 0.826 40 L CB -0.490 41.365 42.059 -0.339 0.000 0.941 40 L HN 0.375 nan 8.230 nan 0.000 0.451 41 Q N -0.051 119.657 119.800 -0.153 0.000 2.112 41 Q HA -0.223 4.109 4.340 -0.015 0.000 0.206 41 Q C 1.344 177.266 176.000 -0.130 0.000 0.987 41 Q CA 1.268 56.998 55.803 -0.121 0.000 0.858 41 Q CB 0.001 28.677 28.738 -0.103 0.000 0.905 41 Q HN 0.511 nan 8.270 nan 0.000 0.420 42 Q N -0.671 119.053 119.800 -0.126 0.000 2.149 42 Q HA 0.197 4.528 4.340 -0.015 0.000 0.221 42 Q C -0.367 175.605 176.000 -0.047 0.000 0.807 42 Q CA 0.295 56.016 55.803 -0.137 0.000 1.000 42 Q CB 1.983 30.571 28.738 -0.250 0.000 1.157 42 Q HN 0.153 nan 8.270 nan 0.000 0.487 43 T N 0.839 115.342 114.554 -0.086 0.000 2.900 43 T HA 0.282 4.624 4.350 -0.015 0.000 0.295 43 T C -0.507 174.142 174.700 -0.085 0.000 1.044 43 T CA -0.687 61.357 62.100 -0.093 0.000 0.995 43 T CB 2.334 71.093 68.868 -0.182 0.000 1.072 43 T HN -0.023 nan 8.240 nan 0.000 0.473 44 Q N 1.743 121.512 119.800 -0.051 0.000 2.364 44 Q HA 0.261 4.592 4.340 -0.015 0.000 0.267 44 Q C 1.215 177.212 176.000 -0.004 0.000 0.999 44 Q CA -0.059 55.732 55.803 -0.021 0.000 0.886 44 Q CB 0.643 29.379 28.738 -0.004 0.000 1.243 44 Q HN 0.476 nan 8.270 nan 0.000 0.415 45 V N 4.301 124.236 119.914 0.034 0.000 2.317 45 V HA -0.321 3.790 4.120 -0.015 0.000 0.251 45 V C 1.736 177.907 176.094 0.128 0.000 1.065 45 V CA 2.985 65.356 62.300 0.117 0.000 1.049 45 V CB -1.050 30.876 31.823 0.172 0.000 0.651 45 V HN 0.951 nan 8.190 nan 0.000 0.450 46 A N -0.919 121.948 122.820 0.077 0.000 1.908 46 A HA -0.226 4.085 4.320 -0.015 0.000 0.218 46 A C 2.342 179.973 177.584 0.079 0.000 1.181 46 A CA 2.780 54.856 52.037 0.066 0.000 0.627 46 A CB -1.188 17.836 19.000 0.040 0.000 0.818 46 A HN 0.599 nan 8.150 nan 0.000 0.445 47 T N -0.608 113.983 114.554 0.062 0.000 2.857 47 T HA -0.060 4.281 4.350 -0.015 0.000 0.266 47 T C 1.846 176.624 174.700 0.130 0.000 1.048 47 T CA 1.354 63.499 62.100 0.076 0.000 1.139 47 T CB -0.310 68.560 68.868 0.003 0.000 0.874 47 T HN 0.155 nan 8.240 nan 0.000 0.455 48 V N 1.667 121.623 119.914 0.070 0.000 2.427 48 V HA -0.122 3.989 4.120 -0.015 0.000 0.248 48 V C 2.383 178.637 176.094 0.267 0.000 1.051 48 V CA 1.215 63.557 62.300 0.071 0.000 1.048 48 V CB -0.697 31.088 31.823 -0.063 0.000 0.666 48 V HN 0.498 nan 8.190 nan 0.000 0.456 49 I N 0.236 120.990 120.570 0.307 0.000 2.113 49 I HA -0.246 3.915 4.170 -0.015 0.000 0.242 49 I C -0.114 176.177 176.117 0.289 0.000 1.064 49 I CA 2.072 63.573 61.300 0.335 0.000 1.320 49 I CB -1.730 36.366 38.000 0.160 0.000 1.028 49 I HN 0.368 nan 8.210 nan 0.000 0.406 50 P HA -0.161 nan 4.420 nan 0.000 0.217 50 P C 1.408 178.732 177.300 0.040 0.000 1.150 50 P CA 1.545 64.681 63.100 0.060 0.000 0.832 50 P CB -0.085 31.585 31.700 -0.050 0.000 0.787 51 Y N -2.296 118.057 120.300 0.089 0.000 2.200 51 Y HA -0.139 4.403 4.550 -0.013 0.000 0.290 51 Y C 2.314 178.325 175.900 0.185 0.000 1.137 51 Y CA 1.117 59.270 58.100 0.089 0.000 1.163 51 Y CB -1.169 37.216 38.460 -0.126 0.000 0.988 51 Y HN -0.111 nan 8.280 nan 0.000 0.518 52 F N 1.251 121.322 119.950 0.202 0.000 2.102 52 F HA -0.214 4.304 4.527 -0.016 0.000 0.298 52 F C 2.177 178.117 175.800 0.233 0.000 1.105 52 F CA 1.616 59.727 58.000 0.186 0.000 1.239 52 F CB -0.196 38.969 39.000 0.277 0.000 0.991 52 F HN -0.047 nan 8.300 nan 0.000 0.474 53 E N 0.474 120.827 120.200 0.255 0.000 2.058 53 E HA -0.213 4.128 4.350 -0.015 0.000 0.194 53 E C 2.405 179.023 176.600 0.030 0.000 0.997 53 E CA 1.300 57.764 56.400 0.107 0.000 0.801 53 E CB -0.522 29.255 29.700 0.129 0.000 0.746 53 E HN 0.494 nan 8.360 nan 0.000 0.450 54 R N -0.540 120.001 120.500 0.069 0.000 2.096 54 R HA -0.076 4.255 4.340 -0.015 0.000 0.235 54 R C 2.384 178.702 176.300 0.031 0.000 1.127 54 R CA 0.943 57.059 56.100 0.027 0.000 0.968 54 R CB -0.307 30.000 30.300 0.011 0.000 0.861 54 R HN 0.125 nan 8.270 nan 0.000 0.440 55 F N 0.435 120.374 119.950 -0.018 0.000 2.113 55 F HA -0.151 4.367 4.527 -0.014 0.000 0.297 55 F C 2.449 178.267 175.800 0.029 0.000 1.103 55 F CA 1.213 59.266 58.000 0.089 0.000 1.248 55 F CB -0.161 38.929 39.000 0.150 0.000 0.999 55 F HN -0.085 nan 8.300 nan 0.000 0.475 56 M N -0.481 119.124 119.600 0.008 0.000 2.213 56 M HA -0.128 4.343 4.480 -0.015 0.000 0.263 56 M C 2.414 178.725 176.300 0.018 0.000 1.062 56 M CA 1.488 56.767 55.300 -0.035 0.000 1.105 56 M CB -1.765 30.674 32.600 -0.267 0.000 1.385 56 M HN 0.181 nan 8.290 nan 0.000 0.417 57 A N -0.218 122.579 122.820 -0.039 0.000 1.897 57 A HA -0.149 4.163 4.320 -0.015 0.000 0.215 57 A C 2.323 179.831 177.584 -0.127 0.000 1.181 57 A CA 1.712 53.714 52.037 -0.058 0.000 0.620 57 A CB -0.469 18.492 19.000 -0.065 0.000 0.821 57 A HN 0.385 nan 8.150 nan 0.000 0.443 58 R N -1.194 119.138 120.500 -0.280 0.000 2.093 58 R HA 0.041 4.372 4.340 -0.015 0.000 0.224 58 R C -0.742 175.196 176.300 -0.603 0.000 1.101 58 R CA 0.958 56.717 56.100 -0.568 0.000 0.979 58 R CB -0.352 29.365 30.300 -0.972 0.000 0.877 58 R HN 0.340 nan 8.270 nan 0.000 0.441 59 F N 0.182 120.161 119.950 0.049 0.000 2.449 59 F HA 0.439 4.958 4.527 -0.013 0.000 0.344 59 F C -1.915 174.025 175.800 0.233 0.000 1.180 59 F CA -2.969 55.120 58.000 0.148 0.000 1.209 59 F CB 1.792 40.939 39.000 0.244 0.000 1.440 59 F HN -0.057 nan 8.300 nan 0.000 0.526 60 P HA -0.088 nan 4.420 nan 0.000 0.218 60 P C 0.530 177.979 177.300 0.247 0.000 1.148 60 P CA 1.481 64.722 63.100 0.236 0.000 0.822 60 P CB 0.218 31.995 31.700 0.130 0.000 0.784 61 T N -6.359 108.261 114.554 0.108 0.000 2.901 61 T HA 0.307 4.649 4.350 -0.015 0.000 0.293 61 T C 0.729 175.153 174.700 -0.460 0.000 1.084 61 T CA -0.738 61.227 62.100 -0.225 0.000 1.008 61 T CB 1.425 70.237 68.868 -0.094 0.000 1.170 61 T HN -0.237 nan 8.240 nan 0.000 0.509 62 V N 1.323 120.748 119.914 -0.816 0.000 2.490 62 V HA -0.099 4.012 4.120 -0.015 0.000 0.250 62 V C 2.344 178.380 176.094 -0.096 0.000 1.061 62 V CA 2.808 64.857 62.300 -0.417 0.000 1.064 62 V CB -1.213 30.488 31.823 -0.204 0.000 0.670 62 V HN 1.120 nan 8.190 nan 0.000 0.461 63 T N -0.224 114.279 114.554 -0.085 0.000 2.867 63 T HA -0.143 4.198 4.350 -0.015 0.000 0.268 63 T C 1.575 176.296 174.700 0.036 0.000 1.057 63 T CA 1.547 63.633 62.100 -0.022 0.000 1.136 63 T CB -0.363 68.494 68.868 -0.018 0.000 0.874 63 T HN 0.599 nan 8.240 nan 0.000 0.466 64 D N 1.032 121.479 120.400 0.079 0.000 2.117 64 D HA -0.049 4.582 4.640 -0.015 0.000 0.197 64 D C 2.086 178.526 176.300 0.233 0.000 0.987 64 D CA 0.712 54.830 54.000 0.196 0.000 0.829 64 D CB -0.242 40.725 40.800 0.278 0.000 0.961 64 D HN 0.227 nan 8.370 nan 0.000 0.460 65 L N 1.166 122.447 121.223 0.096 0.000 2.056 65 L HA -0.041 4.290 4.340 -0.015 0.000 0.207 65 L C 2.182 179.050 176.870 -0.004 0.000 1.078 65 L CA 1.634 56.317 54.840 -0.263 0.000 0.749 65 L CB -0.709 41.317 42.059 -0.055 0.000 0.901 65 L HN -0.072 nan 8.230 nan 0.000 0.433 66 A N -0.237 122.606 122.820 0.038 0.000 1.877 66 A HA -0.205 4.106 4.320 -0.015 0.000 0.216 66 A C 2.009 179.617 177.584 0.039 0.000 1.186 66 A CA 1.862 53.880 52.037 -0.031 0.000 0.620 66 A CB -0.808 18.152 19.000 -0.065 0.000 0.822 66 A HN 0.597 nan 8.150 nan 0.000 0.443 67 N N 0.452 119.198 118.700 0.076 0.000 2.459 67 N HA 0.086 4.817 4.740 -0.015 0.000 0.181 67 N C 0.729 176.335 175.510 0.159 0.000 1.046 67 N CA 0.834 53.942 53.050 0.096 0.000 0.904 67 N CB -0.600 37.934 38.487 0.078 0.000 0.964 67 N HN 0.501 nan 8.380 nan 0.000 0.444 68 A N 1.705 124.655 122.820 0.216 0.000 2.407 68 A HA 0.365 4.676 4.320 -0.015 0.000 0.248 68 A C -2.195 175.493 177.584 0.175 0.000 1.082 68 A CA -0.914 51.254 52.037 0.218 0.000 0.785 68 A CB -0.128 19.052 19.000 0.300 0.000 1.020 68 A HN -0.020 nan 8.150 nan 0.000 0.489 69 P HA 0.095 nan 4.420 nan 0.000 0.271 69 P C 0.943 178.187 177.300 -0.093 0.000 1.216 69 P CA -0.457 62.674 63.100 0.052 0.000 0.776 69 P CB 0.574 32.302 31.700 0.047 0.000 0.881 70 L N 3.344 124.482 121.223 -0.142 0.000 2.081 70 L HA -0.219 4.113 4.340 -0.015 0.000 0.212 70 L C 1.351 178.162 176.870 -0.100 0.000 1.080 70 L CA 2.137 56.796 54.840 -0.301 0.000 0.754 70 L CB -1.094 40.925 42.059 -0.067 0.000 0.893 70 L HN 0.271 nan 8.230 nan 0.000 0.433 71 D N -0.421 119.973 120.400 -0.010 0.000 2.149 71 D HA -0.251 4.380 4.640 -0.015 0.000 0.198 71 D C 2.088 178.445 176.300 0.094 0.000 0.990 71 D CA 1.518 55.547 54.000 0.048 0.000 0.839 71 D CB 0.020 40.846 40.800 0.043 0.000 0.948 71 D HN 0.650 nan 8.370 nan 0.000 0.460 72 E N 0.222 120.461 120.200 0.065 0.000 2.107 72 E HA -0.110 4.231 4.350 -0.015 0.000 0.191 72 E C 1.975 178.692 176.600 0.194 0.000 0.982 72 E CA 0.578 57.042 56.400 0.106 0.000 0.809 72 E CB 0.207 29.962 29.700 0.091 0.000 0.756 72 E HN 0.004 nan 8.360 nan 0.000 0.459 73 V N 1.312 121.303 119.914 0.128 0.000 2.295 73 V HA -0.260 3.851 4.120 -0.015 0.000 0.246 73 V C 2.442 178.748 176.094 0.352 0.000 1.049 73 V CA 1.545 63.958 62.300 0.189 0.000 1.024 73 V CB -0.460 31.324 31.823 -0.065 0.000 0.648 73 V HN 0.353 nan 8.190 nan 0.000 0.447 74 L N -0.509 120.872 121.223 0.263 0.000 2.083 74 L HA -0.194 4.137 4.340 -0.015 0.000 0.209 74 L C 2.659 179.805 176.870 0.459 0.000 1.083 74 L CA 1.807 56.872 54.840 0.374 0.000 0.752 74 L CB -0.915 41.291 42.059 0.246 0.000 0.899 74 L HN 0.483 nan 8.230 nan 0.000 0.433 75 H N 0.360 119.588 119.070 0.264 0.000 2.353 75 H HA -0.172 4.375 4.556 -0.015 0.000 0.300 75 H C 2.136 177.635 175.328 0.285 0.000 1.090 75 H CA 1.608 57.795 56.048 0.232 0.000 1.327 75 H CB 0.186 30.028 29.762 0.134 0.000 1.383 75 H HN 0.200 nan 8.280 nan 0.000 0.508 76 L N 0.158 121.656 121.223 0.459 0.000 2.291 76 L HA -0.098 4.234 4.340 -0.015 0.000 0.214 76 L C 2.403 179.676 176.870 0.673 0.000 1.120 76 L CA 0.878 55.973 54.840 0.424 0.000 0.799 76 L CB -0.628 41.519 42.059 0.146 0.000 0.925 76 L HN 0.407 nan 8.230 nan 0.000 0.446 77 W N 0.098 121.686 121.300 0.480 0.000 2.584 77 W HA 0.010 4.662 4.660 -0.014 0.000 0.264 77 W C 0.230 176.809 176.519 0.100 0.000 1.264 77 W CA 0.413 57.931 57.345 0.289 0.000 1.306 77 W CB -0.168 29.366 29.460 0.124 0.000 1.110 77 W HN -0.031 nan 8.180 nan 0.000 0.606 78 T N 1.442 116.234 114.554 0.396 0.000 2.709 78 T HA 0.189 4.530 4.350 -0.015 0.000 0.269 78 T C 1.074 175.880 174.700 0.176 0.000 1.008 78 T CA 1.687 63.975 62.100 0.312 0.000 1.194 78 T CB -0.177 68.791 68.868 0.167 0.000 0.986 78 T HN 0.435 nan 8.240 nan 0.000 0.508 79 G N 2.634 111.466 108.800 0.054 0.000 2.231 79 G HA2 -0.192 3.760 3.960 -0.015 0.000 0.206 79 G HA3 -0.192 3.760 3.960 -0.015 0.000 0.206 79 G C 0.746 175.431 174.900 -0.357 0.000 0.996 79 G CA -0.038 45.043 45.100 -0.033 0.000 0.645 79 G HN 0.644 nan 8.290 nan 0.000 0.498 80 L N 1.104 121.897 121.223 -0.717 0.000 2.477 80 L HA 0.458 4.789 4.340 -0.015 0.000 0.220 80 L C 1.787 178.393 176.870 -0.440 0.000 1.106 80 L CA 0.786 55.092 54.840 -0.891 0.000 0.851 80 L CB -0.247 40.788 42.059 -1.707 0.000 0.994 80 L HN 1.024 nan 8.230 nan 0.000 0.462 81 G N -0.854 107.734 108.800 -0.354 0.000 2.877 81 G HA2 -0.342 3.610 3.960 -0.015 0.000 0.279 81 G HA3 -0.342 3.610 3.960 -0.015 0.000 0.279 81 G C -0.380 174.502 174.900 -0.030 0.000 1.431 81 G CA -0.271 44.715 45.100 -0.189 0.000 0.883 81 G HN 0.222 nan 8.290 nan 0.000 0.547 82 Y N -2.171 118.206 120.300 0.128 0.000 2.988 82 Y HA -0.213 4.330 4.550 -0.013 0.000 0.193 82 Y C 1.530 177.488 175.900 0.098 0.000 1.388 82 Y CA 1.236 59.416 58.100 0.132 0.000 0.904 82 Y CB -2.140 36.367 38.460 0.078 0.000 1.297 82 Y HN 0.658 nan 8.280 nan 0.000 0.432 83 Y N -1.045 119.330 120.300 0.125 0.000 2.483 83 Y HA -0.152 4.389 4.550 -0.016 0.000 0.291 83 Y C 2.215 178.018 175.900 -0.162 0.000 1.143 83 Y CA 0.965 59.022 58.100 -0.071 0.000 1.289 83 Y CB -0.354 38.093 38.460 -0.023 0.000 0.983 83 Y HN 0.595 nan 8.280 nan 0.000 0.556 84 A N 0.497 123.373 122.820 0.093 0.000 1.978 84 A HA -0.240 4.071 4.320 -0.015 0.000 0.220 84 A C 2.313 179.848 177.584 -0.082 0.000 1.170 84 A CA 1.625 53.678 52.037 0.026 0.000 0.636 84 A CB -0.498 18.544 19.000 0.070 0.000 0.810 84 A HN 0.430 nan 8.150 nan 0.000 0.448 85 R N -0.615 119.802 120.500 -0.137 0.000 2.105 85 R HA -0.109 4.222 4.340 -0.015 0.000 0.239 85 R C 2.467 178.438 176.300 -0.548 0.000 1.135 85 R CA 1.253 57.200 56.100 -0.254 0.000 0.967 85 R CB -0.449 29.760 30.300 -0.152 0.000 0.861 85 R HN 0.531 nan 8.270 nan 0.000 0.442 86 A N 1.140 123.407 122.820 -0.923 0.000 1.898 86 A HA -0.141 4.170 4.320 -0.015 0.000 0.216 86 A C 2.093 179.470 177.584 -0.344 0.000 1.181 86 A CA 1.078 52.514 52.037 -1.000 0.000 0.620 86 A CB -0.296 17.989 19.000 -1.190 0.000 0.819 86 A HN 0.200 nan 8.150 nan 0.000 0.442 87 R N -0.279 120.105 120.500 -0.194 0.000 2.081 87 R HA -0.094 4.237 4.340 -0.015 0.000 0.235 87 R C 1.815 178.122 176.300 0.011 0.000 1.131 87 R CA 1.481 57.561 56.100 -0.034 0.000 0.960 87 R CB -0.315 29.982 30.300 -0.006 0.000 0.856 87 R HN 0.484 nan 8.270 nan 0.000 0.436 88 N N 0.841 119.529 118.700 -0.021 0.000 2.188 88 N HA -0.134 4.598 4.740 -0.015 0.000 0.184 88 N C 1.741 177.318 175.510 0.111 0.000 1.018 88 N CA 0.735 53.807 53.050 0.036 0.000 0.858 88 N CB -0.172 38.331 38.487 0.028 0.000 0.989 88 N HN 0.096 nan 8.380 nan 0.000 0.426 89 L N 0.886 122.142 121.223 0.056 0.000 2.012 89 L HA -0.183 4.148 4.340 -0.015 0.000 0.210 89 L C 2.318 179.395 176.870 0.345 0.000 1.073 89 L CA 1.779 56.734 54.840 0.192 0.000 0.748 89 L CB -0.594 41.384 42.059 -0.135 0.000 0.891 89 L HN 0.337 nan 8.230 nan 0.000 0.431 90 H N -0.568 118.554 119.070 0.087 0.000 2.357 90 H HA -0.150 4.397 4.556 -0.015 0.000 0.301 90 H C 2.102 177.473 175.328 0.072 0.000 1.082 90 H CA 1.644 57.738 56.048 0.077 0.000 1.342 90 H CB 0.320 30.095 29.762 0.020 0.000 1.389 90 H HN 0.370 nan 8.280 nan 0.000 0.511 91 K N 0.207 120.635 120.400 0.047 0.000 2.057 91 K HA -0.085 4.226 4.320 -0.015 0.000 0.207 91 K C 2.396 178.968 176.600 -0.047 0.000 1.049 91 K CA 0.949 57.209 56.287 -0.045 0.000 0.931 91 K CB -0.035 32.464 32.500 -0.001 0.000 0.714 91 K HN 0.217 nan 8.250 nan 0.000 0.440 92 A N 1.564 124.411 122.820 0.046 0.000 1.902 92 A HA -0.132 4.180 4.320 -0.015 0.000 0.217 92 A C 2.381 179.898 177.584 -0.113 0.000 1.181 92 A CA 1.857 53.883 52.037 -0.018 0.000 0.623 92 A CB -0.715 18.357 19.000 0.120 0.000 0.818 92 A HN 0.338 nan 8.150 nan 0.000 0.443 93 A N -0.715 122.124 122.820 0.032 0.000 1.908 93 A HA -0.243 4.068 4.320 -0.015 0.000 0.218 93 A C 2.123 179.638 177.584 -0.114 0.000 1.181 93 A CA 1.764 53.804 52.037 0.005 0.000 0.627 93 A CB -0.613 18.500 19.000 0.188 0.000 0.818 93 A HN 0.650 nan 8.150 nan 0.000 0.445 94 Q N -1.166 118.531 119.800 -0.172 0.000 2.170 94 Q HA -0.230 4.101 4.340 -0.015 0.000 0.203 94 Q C 2.300 178.198 176.000 -0.170 0.000 0.976 94 Q CA 1.590 57.277 55.803 -0.192 0.000 0.858 94 Q CB -0.133 28.456 28.738 -0.249 0.000 0.907 94 Q HN 0.877 nan 8.270 nan 0.000 0.433 95 Q N 0.177 119.872 119.800 -0.175 0.000 2.119 95 Q HA -0.128 4.203 4.340 -0.015 0.000 0.201 95 Q C 1.934 177.785 176.000 -0.249 0.000 0.972 95 Q CA 1.077 56.760 55.803 -0.200 0.000 0.847 95 Q CB 0.225 28.856 28.738 -0.179 0.000 0.903 95 Q HN 0.208 nan 8.270 nan 0.000 0.433 96 V N 0.915 120.691 119.914 -0.231 0.000 2.358 96 V HA -0.220 3.892 4.120 -0.015 0.000 0.246 96 V C 2.343 178.344 176.094 -0.154 0.000 1.047 96 V CA 1.713 63.896 62.300 -0.196 0.000 1.035 96 V CB -0.866 30.763 31.823 -0.324 0.000 0.658 96 V HN 0.524 nan 8.190 nan 0.000 0.452 97 A N -0.371 122.363 122.820 -0.144 0.000 1.898 97 A HA -0.180 4.131 4.320 -0.015 0.000 0.216 97 A C 2.393 179.904 177.584 -0.121 0.000 1.181 97 A CA 2.397 54.370 52.037 -0.107 0.000 0.620 97 A CB -0.808 18.139 19.000 -0.089 0.000 0.819 97 A HN 0.501 nan 8.150 nan 0.000 0.442 98 T N 0.256 114.717 114.554 -0.155 0.000 2.732 98 T HA 0.013 4.354 4.350 -0.015 0.000 0.261 98 T C 1.800 176.376 174.700 -0.206 0.000 1.040 98 T CA 1.461 63.467 62.100 -0.157 0.000 1.145 98 T CB -0.299 68.478 68.868 -0.153 0.000 0.866 98 T HN 0.332 nan 8.240 nan 0.000 0.427 99 L N -0.149 120.869 121.223 -0.341 0.000 2.249 99 L HA 0.089 4.420 4.340 -0.015 0.000 0.207 99 L C 1.599 178.135 176.870 -0.558 0.000 1.090 99 L CA 0.892 55.429 54.840 -0.504 0.000 0.802 99 L CB -0.216 41.394 42.059 -0.749 0.000 0.947 99 L HN 0.347 nan 8.230 nan 0.000 0.453 100 H N -0.327 118.667 119.070 -0.126 0.000 2.475 100 H HA 0.286 4.831 4.556 -0.017 0.000 0.276 100 H C 1.199 176.473 175.328 -0.091 0.000 1.126 100 H CA 0.315 56.293 56.048 -0.117 0.000 1.023 100 H CB 0.416 30.079 29.762 -0.165 0.000 1.669 100 H HN 0.282 nan 8.280 nan 0.000 0.573 101 G N 1.156 109.943 108.800 -0.022 0.000 2.283 101 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.280 101 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.280 101 G C 1.373 176.265 174.900 -0.013 0.000 1.029 101 G CA 0.809 45.898 45.100 -0.018 0.000 0.840 101 G HN 0.914 nan 8.290 nan 0.000 0.505 102 G N -1.089 107.695 108.800 -0.026 0.000 2.179 102 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.260 102 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.260 102 G C 0.382 175.275 174.900 -0.012 0.000 0.977 102 G CA 1.370 46.452 45.100 -0.031 0.000 0.641 102 G HN 1.410 nan 8.290 nan 0.000 0.533 103 K N 0.393 120.799 120.400 0.010 0.000 2.264 103 K HA 0.531 4.842 4.320 -0.015 0.000 0.277 103 K C -0.115 176.500 176.600 0.024 0.000 1.067 103 K CA -1.098 55.210 56.287 0.034 0.000 0.900 103 K CB 0.102 32.621 32.500 0.032 0.000 1.124 103 K HN 0.009 nan 8.250 nan 0.000 0.469 104 F N 7.393 127.306 119.950 -0.062 0.000 2.612 104 F HA 0.024 4.541 4.527 -0.016 0.000 0.389 104 F C -1.609 174.108 175.800 -0.138 0.000 1.055 104 F CA -1.278 56.658 58.000 -0.106 0.000 1.232 104 F CB 0.356 39.327 39.000 -0.048 0.000 1.044 104 F HN 0.531 nan 8.300 nan 0.000 0.560 105 P HA -0.065 nan 4.420 nan 0.000 0.265 105 P C -0.822 176.465 177.300 -0.022 0.000 1.187 105 P CA 0.305 63.206 63.100 -0.332 0.000 0.766 105 P CB 0.546 31.835 31.700 -0.685 0.000 0.820 106 E N 0.331 120.516 120.200 -0.025 0.000 2.624 106 E HA 0.102 4.444 4.350 -0.015 0.000 0.210 106 E C -0.056 176.578 176.600 0.057 0.000 0.997 106 E CA -0.048 56.385 56.400 0.056 0.000 0.999 106 E CB 0.447 30.187 29.700 0.066 0.000 1.040 106 E HN 0.530 nan 8.360 nan 0.000 0.469 107 T N -2.499 112.055 114.554 0.000 0.000 2.841 107 T HA 0.254 4.595 4.350 -0.015 0.000 0.283 107 T C 0.468 175.173 174.700 0.009 0.000 1.000 107 T CA -0.792 61.338 62.100 0.050 0.000 0.977 107 T CB 1.377 70.258 68.868 0.022 0.000 0.979 107 T HN -0.068 nan 8.240 nan 0.000 0.446 108 F N 2.486 122.377 119.950 -0.099 0.000 2.063 108 F HA -0.203 4.303 4.527 -0.035 0.000 0.298 108 F C 2.059 177.753 175.800 -0.177 0.000 1.109 108 F CA 2.192 60.035 58.000 -0.262 0.000 1.212 108 F CB -0.243 38.498 39.000 -0.431 0.000 0.973 108 F HN 0.725 nan 8.300 nan 0.000 0.480 109 E N 0.177 120.459 120.200 0.136 0.000 2.058 109 E HA -0.234 4.107 4.350 -0.015 0.000 0.194 109 E C 1.931 178.486 176.600 -0.076 0.000 0.997 109 E CA 1.821 58.255 56.400 0.057 0.000 0.801 109 E CB -0.564 29.174 29.700 0.063 0.000 0.746 109 E HN 0.409 nan 8.360 nan 0.000 0.450 110 E N 0.152 120.285 120.200 -0.112 0.000 2.106 110 E HA -0.087 4.254 4.350 -0.015 0.000 0.192 110 E C 2.113 178.564 176.600 -0.248 0.000 0.984 110 E CA 0.686 56.982 56.400 -0.172 0.000 0.806 110 E CB -0.276 29.236 29.700 -0.313 0.000 0.750 110 E HN 0.108 nan 8.360 nan 0.000 0.458 111 V N 0.794 120.531 119.914 -0.294 0.000 2.307 111 V HA -0.186 3.926 4.120 -0.015 0.000 0.245 111 V C 2.151 178.064 176.094 -0.302 0.000 1.045 111 V CA 1.724 63.840 62.300 -0.307 0.000 1.024 111 V CB -0.808 30.854 31.823 -0.268 0.000 0.651 111 V HN 0.322 nan 8.190 nan 0.000 0.449 112 A N -0.150 122.425 122.820 -0.407 0.000 2.172 112 A HA 0.065 4.376 4.320 -0.015 0.000 0.216 112 A C 2.226 179.712 177.584 -0.164 0.000 1.154 112 A CA 1.505 53.344 52.037 -0.329 0.000 0.701 112 A CB -0.490 18.265 19.000 -0.409 0.000 0.789 112 A HN 0.560 nan 8.150 nan 0.000 0.465 113 A N -0.568 122.165 122.820 -0.144 0.000 2.167 113 A HA 0.357 4.668 4.320 -0.015 0.000 0.214 113 A C 0.923 178.455 177.584 -0.086 0.000 1.151 113 A CA -0.033 51.951 52.037 -0.089 0.000 0.735 113 A CB -0.332 18.628 19.000 -0.065 0.000 0.802 113 A HN 0.447 nan 8.150 nan 0.000 0.467 114 L N 0.645 121.799 121.223 -0.115 0.000 2.426 114 L HA 0.241 4.572 4.340 -0.015 0.000 0.271 114 L C -2.368 174.488 176.870 -0.024 0.000 1.169 114 L CA -1.973 52.807 54.840 -0.100 0.000 0.836 114 L CB 0.249 42.202 42.059 -0.176 0.000 1.112 114 L HN 0.002 nan 8.230 nan 0.000 0.465 115 P HA 0.077 nan 4.420 nan 0.000 0.268 115 P C 0.713 178.064 177.300 0.086 0.000 1.204 115 P CA 0.498 63.616 63.100 0.031 0.000 0.768 115 P CB 0.868 32.584 31.700 0.026 0.000 0.842 116 G N 1.176 110.017 108.800 0.067 0.000 2.184 116 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.264 116 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.264 116 G C -0.050 174.917 174.900 0.111 0.000 0.975 116 G CA -0.043 45.107 45.100 0.083 0.000 0.642 116 G HN 0.527 nan 8.290 nan 0.000 0.536 117 V N 1.096 121.072 119.914 0.103 0.000 2.357 117 V HA 0.752 4.863 4.120 -0.015 0.000 0.284 117 V C 1.007 177.111 176.094 0.018 0.000 1.018 117 V CA -0.021 62.334 62.300 0.091 0.000 0.841 117 V CB 1.170 33.047 31.823 0.090 0.000 0.991 117 V HN 0.659 nan 8.190 nan 0.000 0.437 118 G N 3.159 111.976 108.800 0.029 0.000 2.568 118 G HA2 0.382 4.333 3.960 -0.015 0.000 0.293 118 G HA3 0.382 4.333 3.960 -0.015 0.000 0.293 118 G C 0.671 175.580 174.900 0.014 0.000 1.347 118 G CA -0.493 44.624 45.100 0.029 0.000 1.039 118 G HN 0.642 nan 8.290 nan 0.000 0.523 119 R N -0.956 119.591 120.500 0.078 0.000 2.083 119 R HA -0.107 4.224 4.340 -0.015 0.000 0.237 119 R C 2.587 179.037 176.300 0.250 0.000 1.137 119 R CA 2.153 58.333 56.100 0.133 0.000 0.951 119 R CB -0.560 29.760 30.300 0.034 0.000 0.851 119 R HN 0.467 nan 8.270 nan 0.000 0.434 120 S N -0.752 115.172 115.700 0.374 0.000 2.355 120 S HA -0.108 4.353 4.470 -0.015 0.000 0.222 120 S C 1.748 176.472 174.600 0.207 0.000 1.031 120 S CA 1.850 60.298 58.200 0.413 0.000 0.993 120 S CB -0.288 63.101 63.200 0.316 0.000 0.859 120 S HN 0.527 nan 8.310 nan 0.000 0.453 121 T N 2.066 116.692 114.554 0.119 0.000 2.746 121 T HA -0.011 4.330 4.350 -0.015 0.000 0.267 121 T C 2.034 176.753 174.700 0.032 0.000 1.039 121 T CA 1.334 63.478 62.100 0.074 0.000 1.142 121 T CB -0.665 68.248 68.868 0.075 0.000 0.866 121 T HN 0.513 nan 8.240 nan 0.000 0.444 122 A N 1.345 124.111 122.820 -0.091 0.000 1.902 122 A HA 0.129 4.440 4.320 -0.015 0.000 0.217 122 A C 2.634 180.074 177.584 -0.240 0.000 1.181 122 A CA 1.801 53.646 52.037 -0.319 0.000 0.623 122 A CB -1.309 17.173 19.000 -0.864 0.000 0.818 122 A HN 0.512 nan 8.150 nan 0.000 0.443 123 G N -0.633 108.160 108.800 -0.012 0.000 2.408 123 G HA2 0.042 3.993 3.960 -0.015 0.000 0.217 123 G HA3 0.042 3.993 3.960 -0.015 0.000 0.217 123 G C 1.699 176.746 174.900 0.246 0.000 1.150 123 G CA 1.343 46.579 45.100 0.225 0.000 0.776 123 G HN 0.764 nan 8.290 nan 0.000 0.542 124 A N 0.730 123.654 122.820 0.174 0.000 1.898 124 A HA 0.099 4.411 4.320 -0.015 0.000 0.216 124 A C 2.382 180.040 177.584 0.123 0.000 1.181 124 A CA 1.125 53.250 52.037 0.147 0.000 0.620 124 A CB -0.324 18.732 19.000 0.094 0.000 0.819 124 A HN 0.360 nan 8.150 nan 0.000 0.442 125 I N -0.223 120.401 120.570 0.091 0.000 2.127 125 I HA -0.285 3.876 4.170 -0.015 0.000 0.241 125 I C 2.364 178.544 176.117 0.104 0.000 1.075 125 I CA 1.426 62.770 61.300 0.074 0.000 1.334 125 I CB -0.357 37.680 38.000 0.061 0.000 1.040 125 I HN 0.286 nan 8.210 nan 0.000 0.405 126 L N 0.178 121.484 121.223 0.138 0.000 2.156 126 L HA -0.145 4.186 4.340 -0.015 0.000 0.208 126 L C 2.772 179.810 176.870 0.280 0.000 1.095 126 L CA 1.426 56.399 54.840 0.222 0.000 0.770 126 L CB -0.666 41.572 42.059 0.298 0.000 0.914 126 L HN 0.370 nan 8.230 nan 0.000 0.439 127 S N 0.109 116.001 115.700 0.319 0.000 2.371 127 S HA -0.078 4.383 4.470 -0.015 0.000 0.224 127 S C 1.941 176.654 174.600 0.187 0.000 1.029 127 S CA 0.603 58.969 58.200 0.277 0.000 0.978 127 S CB -0.624 62.764 63.200 0.315 0.000 0.833 127 S HN 0.331 nan 8.310 nan 0.000 0.466 128 L N 2.118 123.437 121.223 0.161 0.000 2.156 128 L HA -0.004 4.328 4.340 -0.015 0.000 0.208 128 L C 2.958 179.900 176.870 0.119 0.000 1.095 128 L CA 1.382 56.298 54.840 0.127 0.000 0.770 128 L CB -0.615 41.511 42.059 0.111 0.000 0.914 128 L HN 0.602 nan 8.230 nan 0.000 0.439 129 S N -1.313 114.457 115.700 0.117 0.000 2.492 129 S HA 0.130 4.591 4.470 -0.015 0.000 0.218 129 S C 1.503 176.165 174.600 0.104 0.000 1.016 129 S CA -0.001 58.262 58.200 0.105 0.000 0.916 129 S CB 0.188 63.440 63.200 0.087 0.000 0.791 129 S HN 0.368 nan 8.310 nan 0.000 0.513 130 L N 0.042 121.333 121.223 0.112 0.000 3.039 130 L HA 0.465 4.796 4.340 -0.015 0.000 0.269 130 L C 1.415 178.337 176.870 0.086 0.000 1.169 130 L CA 0.234 55.131 54.840 0.096 0.000 0.986 130 L CB 0.467 42.585 42.059 0.099 0.000 1.377 130 L HN 0.471 nan 8.230 nan 0.000 0.575 131 G N 1.331 110.197 108.800 0.109 0.000 2.147 131 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.244 131 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.244 131 G C 0.207 175.147 174.900 0.067 0.000 1.005 131 G CA 0.043 45.209 45.100 0.111 0.000 0.713 131 G HN 0.284 nan 8.290 nan 0.000 0.515 132 K N -0.050 120.379 120.400 0.050 0.000 2.295 132 K HA 0.252 4.563 4.320 -0.015 0.000 0.270 132 K C 0.321 176.812 176.600 -0.182 0.000 1.011 132 K CA -0.351 55.843 56.287 -0.155 0.000 0.953 132 K CB 0.222 32.791 32.500 0.115 0.000 0.956 132 K HN 0.594 nan 8.250 nan 0.000 0.477 133 H N 2.862 121.668 119.070 -0.440 0.000 3.198 133 H HA 0.107 4.654 4.556 -0.016 0.000 0.255 133 H C -1.009 173.944 175.328 -0.625 0.000 1.729 133 H CA -0.477 55.324 56.048 -0.412 0.000 1.495 133 H CB -0.441 29.125 29.762 -0.327 0.000 1.807 133 H HN 0.188 nan 8.280 nan 0.000 0.554 134 F N 2.771 122.840 119.950 0.199 0.000 2.556 134 F HA 0.335 4.856 4.527 -0.010 0.000 0.314 134 F C -2.283 173.653 175.800 0.226 0.000 1.106 134 F CA -3.012 55.097 58.000 0.181 0.000 0.911 134 F CB 1.974 41.120 39.000 0.244 0.000 1.190 134 F HN 0.242 nan 8.300 nan 0.000 0.448 135 P HA 0.562 nan 4.420 nan 0.000 0.281 135 P C -0.919 176.688 177.300 0.510 0.000 1.264 135 P CA -0.318 63.033 63.100 0.418 0.000 0.824 135 P CB 2.098 34.033 31.700 0.392 0.000 1.092 136 I N -1.829 118.950 120.570 0.348 0.000 3.067 136 I HA 0.759 4.921 4.170 -0.015 0.000 0.312 136 I C -1.062 174.995 176.117 -0.100 0.000 1.073 136 I CA -1.508 59.938 61.300 0.243 0.000 1.016 136 I CB 2.224 40.319 38.000 0.159 0.000 1.227 136 I HN 0.133 nan 8.210 nan 0.000 0.456 137 L N 3.378 124.441 121.223 -0.266 0.000 2.635 137 L HA 0.405 4.736 4.340 -0.015 0.000 0.251 137 L C -1.620 175.068 176.870 -0.303 0.000 1.056 137 L CA 0.080 54.595 54.840 -0.542 0.000 0.936 137 L CB 0.644 41.824 42.059 -1.464 0.000 1.162 137 L HN 0.945 nan 8.230 nan 0.000 0.481 138 D N 1.144 121.445 120.400 -0.164 0.000 2.592 138 D HA 0.598 5.229 4.640 -0.015 0.000 0.259 138 D C 1.228 177.468 176.300 -0.101 0.000 1.144 138 D CA -0.139 53.801 54.000 -0.100 0.000 1.080 138 D CB 0.541 41.307 40.800 -0.058 0.000 1.225 138 D HN 0.224 nan 8.370 nan 0.000 0.619 139 G N -0.612 108.147 108.800 -0.068 0.000 2.469 139 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.219 139 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.219 139 G C 1.183 176.058 174.900 -0.041 0.000 1.150 139 G CA 0.710 45.781 45.100 -0.048 0.000 0.763 139 G HN 0.458 nan 8.290 nan 0.000 0.561 140 N N 0.290 118.963 118.700 -0.045 0.000 2.106 140 N HA -0.084 4.647 4.740 -0.015 0.000 0.188 140 N C 2.388 177.869 175.510 -0.048 0.000 1.029 140 N CA 1.287 54.312 53.050 -0.040 0.000 0.848 140 N CB -0.495 37.969 38.487 -0.039 0.000 1.007 140 N HN 0.209 nan 8.380 nan 0.000 0.423 141 V N 1.949 121.824 119.914 -0.065 0.000 2.358 141 V HA -0.154 3.957 4.120 -0.015 0.000 0.246 141 V C 2.502 178.557 176.094 -0.066 0.000 1.047 141 V CA 1.694 63.953 62.300 -0.068 0.000 1.035 141 V CB -0.956 30.811 31.823 -0.092 0.000 0.658 141 V HN 0.267 nan 8.190 nan 0.000 0.452 142 A N 0.062 122.823 122.820 -0.098 0.000 1.933 142 A HA -0.269 4.042 4.320 -0.015 0.000 0.218 142 A C 2.403 179.975 177.584 -0.020 0.000 1.175 142 A CA 2.130 54.111 52.037 -0.093 0.000 0.628 142 A CB -0.558 18.368 19.000 -0.123 0.000 0.814 142 A HN 0.508 nan 8.150 nan 0.000 0.444 143 R N -0.496 120.003 120.500 -0.002 0.000 2.075 143 R HA -0.072 4.259 4.340 -0.015 0.000 0.232 143 R C 1.917 178.243 176.300 0.043 0.000 1.126 143 R CA 1.641 57.765 56.100 0.040 0.000 0.963 143 R CB -0.384 29.936 30.300 0.034 0.000 0.858 143 R HN 0.287 nan 8.270 nan 0.000 0.435 144 V N 1.401 121.325 119.914 0.016 0.000 2.295 144 V HA -0.265 3.847 4.120 -0.015 0.000 0.246 144 V C 2.365 178.503 176.094 0.073 0.000 1.049 144 V CA 1.793 64.107 62.300 0.023 0.000 1.024 144 V CB -0.405 31.425 31.823 0.012 0.000 0.648 144 V HN 0.341 nan 8.190 nan 0.000 0.447 145 L N 0.002 121.280 121.223 0.091 0.000 2.017 145 L HA -0.140 4.191 4.340 -0.015 0.000 0.208 145 L C 2.754 179.690 176.870 0.111 0.000 1.073 145 L CA 1.581 56.506 54.840 0.141 0.000 0.745 145 L CB -0.865 41.241 42.059 0.080 0.000 0.894 145 L HN 0.357 nan 8.230 nan 0.000 0.432 146 A N 0.158 123.015 122.820 0.061 0.000 1.940 146 A HA -0.212 4.099 4.320 -0.015 0.000 0.219 146 A C 2.397 179.946 177.584 -0.057 0.000 1.176 146 A CA 1.614 53.678 52.037 0.045 0.000 0.631 146 A CB -0.442 18.624 19.000 0.111 0.000 0.814 146 A HN 0.336 nan 8.150 nan 0.000 0.446 147 R N -1.312 119.194 120.500 0.010 0.000 2.062 147 R HA -0.069 4.262 4.340 -0.015 0.000 0.229 147 R C 2.289 178.488 176.300 -0.168 0.000 1.128 147 R CA 1.371 57.460 56.100 -0.019 0.000 0.960 147 R CB -0.707 29.670 30.300 0.128 0.000 0.855 147 R HN 0.583 nan 8.270 nan 0.000 0.432 148 C N -0.355 118.853 119.300 -0.155 0.000 2.413 148 C HA -0.121 4.330 4.460 -0.015 0.000 0.276 148 C C 1.812 176.504 174.990 -0.498 0.000 1.236 148 C CA 0.631 59.456 59.018 -0.322 0.000 1.735 148 C CB -0.664 26.868 27.740 -0.347 0.000 2.031 148 C HN 0.454 nan 8.230 nan 0.000 0.474 149 Y N 0.253 120.494 120.300 -0.099 0.000 2.524 149 Y HA 0.478 5.019 4.550 -0.014 0.000 0.266 149 Y C 1.328 177.081 175.900 -0.244 0.000 1.180 149 Y CA 0.294 58.317 58.100 -0.128 0.000 1.244 149 Y CB -0.796 37.611 38.460 -0.088 0.000 1.125 149 Y HN 0.261 nan 8.280 nan 0.000 0.524 150 A N 0.068 122.632 122.820 -0.427 0.000 2.416 150 A HA -0.165 4.146 4.320 -0.015 0.000 0.293 150 A C -0.383 176.938 177.584 -0.439 0.000 1.452 150 A CA 0.529 51.999 52.037 -0.944 0.000 0.738 150 A CB -2.139 16.542 19.000 -0.531 0.000 1.123 150 A HN 0.107 nan 8.150 nan 0.000 0.389 151 V N 2.426 122.202 119.914 -0.230 0.000 2.304 151 V HA 0.290 4.401 4.120 -0.015 0.000 0.262 151 V C 1.546 177.837 176.094 0.329 0.000 1.061 151 V CA 0.478 62.823 62.300 0.075 0.000 0.872 151 V CB 0.733 32.592 31.823 0.060 0.000 1.077 151 V HN 1.278 nan 8.190 nan 0.000 0.480 152 S N 2.680 118.615 115.700 0.392 0.000 2.522 152 S HA 0.083 4.544 4.470 -0.015 0.000 0.227 152 S C 1.115 175.832 174.600 0.196 0.000 0.986 152 S CA 0.284 58.689 58.200 0.341 0.000 0.929 152 S CB 0.063 63.412 63.200 0.250 0.000 0.769 152 S HN 0.760 nan 8.310 nan 0.000 0.529 153 G N 0.733 109.638 108.800 0.175 0.000 2.572 153 G HA2 0.321 4.272 3.960 -0.015 0.000 0.261 153 G HA3 0.321 4.272 3.960 -0.015 0.000 0.261 153 G C -0.915 174.117 174.900 0.220 0.000 1.197 153 G CA -0.943 44.258 45.100 0.168 0.000 0.870 153 G HN 0.492 nan 8.290 nan 0.000 0.548 154 W N 2.505 123.828 121.300 0.039 0.000 2.345 154 W HA 0.475 5.133 4.660 -0.003 0.000 0.308 154 W C -1.914 174.625 176.519 0.034 0.000 1.273 154 W CA -2.641 54.724 57.345 0.032 0.000 1.243 154 W CB 1.257 30.731 29.460 0.023 0.000 1.260 154 W HN 0.354 nan 8.180 nan 0.000 0.509 155 P HA -0.124 nan 4.420 nan 0.000 0.223 155 P C 1.573 178.404 177.300 -0.782 0.000 1.144 155 P CA 2.041 64.886 63.100 -0.425 0.000 0.783 155 P CB 0.098 31.645 31.700 -0.255 0.000 0.771 156 G N -0.856 106.830 108.800 -1.856 0.000 2.598 156 G HA2 -0.158 3.794 3.960 -0.015 0.000 0.215 156 G HA3 -0.158 3.794 3.960 -0.015 0.000 0.215 156 G C 0.587 174.849 174.900 -1.063 0.000 1.131 156 G CA 0.023 43.897 45.100 -2.043 0.000 0.785 156 G HN 0.270 nan 8.290 nan 0.000 0.539 157 K N 0.348 120.367 120.400 -0.635 0.000 2.234 157 K HA 0.304 4.616 4.320 -0.015 0.000 0.282 157 K C 1.349 177.872 176.600 -0.128 0.000 1.039 157 K CA -0.599 55.583 56.287 -0.174 0.000 0.928 157 K CB 1.213 33.728 32.500 0.025 0.000 1.039 157 K HN -0.102 nan 8.250 nan 0.000 0.470 158 K N 3.153 123.516 120.400 -0.063 0.000 2.034 158 K HA -0.233 4.079 4.320 -0.015 0.000 0.214 158 K C 0.922 177.521 176.600 -0.003 0.000 1.051 158 K CA 2.153 58.424 56.287 -0.027 0.000 0.931 158 K CB 0.040 32.538 32.500 -0.005 0.000 0.715 158 K HN 0.724 nan 8.250 nan 0.000 0.446 159 E N -0.623 119.580 120.200 0.005 0.000 2.110 159 E HA -0.151 4.191 4.350 -0.015 0.000 0.193 159 E C 1.922 178.531 176.600 0.015 0.000 0.988 159 E CA 1.415 57.825 56.400 0.016 0.000 0.804 159 E CB -0.018 29.696 29.700 0.022 0.000 0.745 159 E HN 0.099 nan 8.360 nan 0.000 0.458 160 V N 1.302 121.216 119.914 0.000 0.000 2.307 160 V HA -0.257 3.854 4.120 -0.015 0.000 0.245 160 V C 2.647 178.729 176.094 -0.020 0.000 1.045 160 V CA 2.350 64.646 62.300 -0.007 0.000 1.024 160 V CB -1.119 30.692 31.823 -0.021 0.000 0.651 160 V HN 0.449 nan 8.190 nan 0.000 0.449 161 E N 0.759 120.939 120.200 -0.034 0.000 2.038 161 E HA -0.334 4.007 4.350 -0.015 0.000 0.195 161 E C 1.821 178.500 176.600 0.132 0.000 1.000 161 E CA 2.042 58.444 56.400 0.004 0.000 0.803 161 E CB -1.190 28.529 29.700 0.030 0.000 0.750 161 E HN 0.843 nan 8.360 nan 0.000 0.448 162 N N -0.350 118.436 118.700 0.144 0.000 2.205 162 N HA -0.184 4.547 4.740 -0.015 0.000 0.186 162 N C 2.054 177.642 175.510 0.130 0.000 1.015 162 N CA 1.410 54.565 53.050 0.174 0.000 0.862 162 N CB -0.084 38.453 38.487 0.083 0.000 0.986 162 N HN 0.316 nan 8.380 nan 0.000 0.429 163 K N 1.820 122.256 120.400 0.060 0.000 2.057 163 K HA -0.040 4.271 4.320 -0.015 0.000 0.206 163 K C 1.713 178.315 176.600 0.004 0.000 1.050 163 K CA 1.049 57.349 56.287 0.022 0.000 0.935 163 K CB -0.290 32.214 32.500 0.007 0.000 0.715 163 K HN 0.125 nan 8.250 nan 0.000 0.439 164 L N -1.063 120.151 121.223 -0.017 0.000 2.093 164 L HA -0.082 4.249 4.340 -0.015 0.000 0.208 164 L C 2.136 178.950 176.870 -0.094 0.000 1.085 164 L CA 1.100 55.886 54.840 -0.091 0.000 0.755 164 L CB -0.380 41.578 42.059 -0.169 0.000 0.904 164 L HN 0.290 nan 8.230 nan 0.000 0.435 165 W N -0.658 120.624 121.300 -0.029 0.000 2.402 165 W HA -0.198 4.466 4.660 0.008 0.000 0.286 165 W C 3.037 179.532 176.519 -0.040 0.000 1.221 165 W CA 1.251 58.583 57.345 -0.021 0.000 1.257 165 W CB -0.109 29.342 29.460 -0.016 0.000 1.120 165 W HN 0.042 nan 8.180 nan 0.000 0.551 166 S N 0.258 116.061 115.700 0.172 0.000 2.368 166 S HA -0.160 4.301 4.470 -0.015 0.000 0.224 166 S C 1.800 176.380 174.600 -0.033 0.000 1.029 166 S CA 1.271 59.503 58.200 0.053 0.000 0.988 166 S CB -0.413 62.790 63.200 0.005 0.000 0.838 166 S HN 0.186 nan 8.310 nan 0.000 0.462 167 L N 0.708 121.880 121.223 -0.086 0.000 2.056 167 L HA -0.053 4.279 4.340 -0.015 0.000 0.207 167 L C 2.859 179.636 176.870 -0.155 0.000 1.078 167 L CA 1.437 56.154 54.840 -0.205 0.000 0.749 167 L CB -0.709 41.213 42.059 -0.227 0.000 0.901 167 L HN 0.360 nan 8.230 nan 0.000 0.433 168 S N -0.239 115.426 115.700 -0.058 0.000 2.368 168 S HA -0.220 4.241 4.470 -0.015 0.000 0.225 168 S C 1.826 176.454 174.600 0.047 0.000 1.030 168 S CA 1.559 59.763 58.200 0.007 0.000 0.999 168 S CB -0.109 63.105 63.200 0.023 0.000 0.844 168 S HN 0.425 nan 8.310 nan 0.000 0.459 169 E N 0.393 120.640 120.200 0.078 0.000 2.077 169 E HA -0.197 4.144 4.350 -0.015 0.000 0.193 169 E C 2.426 178.996 176.600 -0.050 0.000 0.989 169 E CA 1.393 57.822 56.400 0.049 0.000 0.800 169 E CB -0.178 29.556 29.700 0.057 0.000 0.746 169 E HN 0.643 nan 8.360 nan 0.000 0.452 170 Q N 0.067 119.807 119.800 -0.101 0.000 2.119 170 Q HA -0.129 4.202 4.340 -0.015 0.000 0.201 170 Q C 2.428 178.312 176.000 -0.193 0.000 0.972 170 Q CA 1.761 57.472 55.803 -0.152 0.000 0.847 170 Q CB 0.033 28.651 28.738 -0.200 0.000 0.903 170 Q HN 0.329 nan 8.270 nan 0.000 0.433 171 V N -3.111 116.655 119.914 -0.247 0.000 3.354 171 V HA 0.084 4.196 4.120 -0.015 0.000 0.258 171 V C 0.844 176.674 176.094 -0.440 0.000 1.159 171 V CA 0.164 62.271 62.300 -0.322 0.000 1.125 171 V CB 0.027 31.474 31.823 -0.627 0.000 0.774 171 V HN -0.013 nan 8.190 nan 0.000 0.464 172 T N 5.465 119.821 114.554 -0.331 0.000 2.779 172 T HA 0.377 4.718 4.350 -0.015 0.000 0.296 172 T C -1.964 172.502 174.700 -0.390 0.000 0.938 172 T CA -0.266 61.561 62.100 -0.456 0.000 1.119 172 T CB 1.048 69.913 68.868 -0.006 0.000 0.891 172 T HN 0.545 nan 8.240 nan 0.000 0.526 173 P HA 0.460 nan 4.420 nan 0.000 0.281 173 P C 0.194 177.362 177.300 -0.220 0.000 1.264 173 P CA -0.642 62.278 63.100 -0.299 0.000 0.824 173 P CB 1.378 32.912 31.700 -0.277 0.000 1.092 174 A N 1.293 123.946 122.820 -0.279 0.000 1.901 174 A HA 0.118 4.429 4.320 -0.015 0.000 0.210 174 A C 0.953 178.405 177.584 -0.221 0.000 1.208 174 A CA 0.697 52.450 52.037 -0.473 0.000 0.644 174 A CB -0.813 17.631 19.000 -0.927 0.000 0.863 174 A HN 0.385 nan 8.150 nan 0.000 0.454 175 V N 0.952 120.772 119.914 -0.157 0.000 2.485 175 V HA 0.435 4.546 4.120 -0.015 0.000 0.287 175 V C 1.475 177.571 176.094 0.003 0.000 1.022 175 V CA 0.976 63.247 62.300 -0.047 0.000 1.067 175 V CB -0.160 31.639 31.823 -0.040 0.000 0.967 175 V HN 1.173 nan 8.190 nan 0.000 0.479 176 G N 3.771 112.603 108.800 0.055 0.000 2.160 176 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.251 176 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.251 176 G C 0.728 175.704 174.900 0.128 0.000 1.008 176 G CA 0.474 45.629 45.100 0.093 0.000 0.724 176 G HN 0.912 nan 8.290 nan 0.000 0.514 177 V N 0.973 120.962 119.914 0.125 0.000 2.392 177 V HA -0.188 3.923 4.120 -0.015 0.000 0.249 177 V C 2.903 179.115 176.094 0.197 0.000 1.059 177 V CA 3.030 65.439 62.300 0.182 0.000 1.051 177 V CB -0.014 31.916 31.823 0.179 0.000 0.658 177 V HN 0.757 nan 8.190 nan 0.000 0.455 178 E N 0.702 120.990 120.200 0.146 0.000 2.110 178 E HA -0.289 4.053 4.350 -0.015 0.000 0.193 178 E C 2.148 178.765 176.600 0.028 0.000 0.988 178 E CA 1.740 58.205 56.400 0.109 0.000 0.804 178 E CB -0.648 29.115 29.700 0.106 0.000 0.745 178 E HN 0.659 nan 8.360 nan 0.000 0.458 179 R N -0.575 119.934 120.500 0.015 0.000 2.075 179 R HA 0.021 4.352 4.340 -0.015 0.000 0.226 179 R C 2.459 178.606 176.300 -0.255 0.000 1.114 179 R CA 1.200 57.186 56.100 -0.190 0.000 0.972 179 R CB -0.570 29.746 30.300 0.027 0.000 0.869 179 R HN 0.171 nan 8.270 nan 0.000 0.437 180 F N 2.757 122.648 119.950 -0.097 0.000 2.102 180 F HA -0.188 4.328 4.527 -0.017 0.000 0.298 180 F C 1.801 177.591 175.800 -0.016 0.000 1.105 180 F CA 1.563 59.553 58.000 -0.017 0.000 1.239 180 F CB -0.227 38.809 39.000 0.061 0.000 0.991 180 F HN -0.081 nan 8.300 nan 0.000 0.474 181 N N 0.286 119.009 118.700 0.038 0.000 2.166 181 N HA -0.197 4.534 4.740 -0.015 0.000 0.186 181 N C 1.798 177.232 175.510 -0.127 0.000 1.019 181 N CA 1.341 54.369 53.050 -0.036 0.000 0.856 181 N CB -0.644 37.922 38.487 0.131 0.000 0.993 181 N HN 0.383 nan 8.380 nan 0.000 0.426 182 Q N 0.793 120.496 119.800 -0.163 0.000 2.119 182 Q HA 0.127 4.458 4.340 -0.015 0.000 0.201 182 Q C 1.804 177.717 176.000 -0.145 0.000 0.972 182 Q CA 1.527 57.246 55.803 -0.140 0.000 0.847 182 Q CB -0.429 28.208 28.738 -0.168 0.000 0.903 182 Q HN 0.327 nan 8.270 nan 0.000 0.433 183 A N 0.045 122.669 122.820 -0.327 0.000 1.902 183 A HA -0.166 4.145 4.320 -0.015 0.000 0.217 183 A C 1.994 179.566 177.584 -0.021 0.000 1.181 183 A CA 1.728 53.770 52.037 0.008 0.000 0.623 183 A CB -0.518 18.504 19.000 0.036 0.000 0.818 183 A HN 0.411 nan 8.150 nan 0.000 0.443 184 M N -0.881 118.556 119.600 -0.271 0.000 2.117 184 M HA -0.098 4.373 4.480 -0.015 0.000 0.262 184 M C 2.289 178.520 176.300 -0.116 0.000 1.065 184 M CA 1.522 56.666 55.300 -0.260 0.000 1.114 184 M CB -1.183 31.192 32.600 -0.375 0.000 1.361 184 M HN 0.468 nan 8.290 nan 0.000 0.408 185 M N -0.371 119.188 119.600 -0.070 0.000 2.132 185 M HA -0.206 4.265 4.480 -0.015 0.000 0.263 185 M C 1.526 177.841 176.300 0.026 0.000 1.065 185 M CA 1.291 56.579 55.300 -0.020 0.000 1.122 185 M CB -0.628 31.971 32.600 -0.001 0.000 1.365 185 M HN 0.157 nan 8.290 nan 0.000 0.411 186 D N 0.783 121.241 120.400 0.097 0.000 2.097 186 D HA -0.104 4.528 4.640 -0.015 0.000 0.195 186 D C 2.111 178.481 176.300 0.117 0.000 0.989 186 D CA 1.232 55.342 54.000 0.184 0.000 0.827 186 D CB -0.384 40.645 40.800 0.381 0.000 0.966 186 D HN 0.323 nan 8.370 nan 0.000 0.456 187 L N 0.600 121.823 121.223 0.000 0.000 2.012 187 L HA -0.113 4.218 4.340 -0.015 0.000 0.210 187 L C 2.569 179.353 176.870 -0.143 0.000 1.073 187 L CA 1.563 56.272 54.840 -0.218 0.000 0.748 187 L CB -0.727 41.087 42.059 -0.408 0.000 0.891 187 L HN 0.105 nan 8.230 nan 0.000 0.431 188 G N -1.029 107.713 108.800 -0.097 0.000 2.443 188 G HA2 -0.135 3.816 3.960 -0.015 0.000 0.219 188 G HA3 -0.135 3.816 3.960 -0.015 0.000 0.219 188 G C 1.647 176.518 174.900 -0.050 0.000 1.131 188 G CA 0.762 45.818 45.100 -0.073 0.000 0.775 188 G HN 0.482 nan 8.290 nan 0.000 0.547 189 A N -0.133 122.672 122.820 -0.025 0.000 1.943 189 A HA 0.329 4.641 4.320 -0.015 0.000 0.213 189 A C 2.264 179.843 177.584 -0.008 0.000 1.181 189 A CA 1.219 53.251 52.037 -0.008 0.000 0.653 189 A CB -0.038 18.972 19.000 0.017 0.000 0.833 189 A HN 0.277 nan 8.150 nan 0.000 0.451 190 M N -1.109 118.492 119.600 0.002 0.000 2.653 190 M HA 0.270 4.741 4.480 -0.015 0.000 0.259 190 M C 1.459 177.734 176.300 -0.043 0.000 1.244 190 M CA 0.751 56.053 55.300 0.003 0.000 1.163 190 M CB -0.291 32.350 32.600 0.068 0.000 1.309 190 M HN 0.254 nan 8.290 nan 0.000 0.509 191 I N -0.795 119.722 120.570 -0.089 0.000 2.900 191 I HA 0.035 4.196 4.170 -0.015 0.000 0.251 191 I C 1.142 177.151 176.117 -0.180 0.000 1.102 191 I CA 0.550 61.758 61.300 -0.154 0.000 1.457 191 I CB -0.792 37.058 38.000 -0.251 0.000 1.285 191 I HN 0.168 nan 8.210 nan 0.000 0.459 192 C N 4.935 124.129 119.300 -0.175 0.000 2.861 192 C HA 0.320 4.771 4.460 -0.015 0.000 0.542 192 C C 1.330 176.244 174.990 -0.126 0.000 1.074 192 C CA -0.394 58.528 59.018 -0.160 0.000 1.232 192 C CB -2.289 25.371 27.740 -0.132 0.000 1.433 192 C HN 0.494 nan 8.230 nan 0.000 0.606 193 T N 0.940 115.400 114.554 -0.156 0.000 2.868 193 T HA 0.246 4.587 4.350 -0.015 0.000 0.292 193 T C 1.496 176.128 174.700 -0.114 0.000 1.028 193 T CA -0.525 61.502 62.100 -0.121 0.000 1.059 193 T CB 0.796 69.587 68.868 -0.129 0.000 0.991 193 T HN 0.575 nan 8.240 nan 0.000 0.531 194 R N 0.763 121.239 120.500 -0.041 0.000 2.096 194 R HA -0.042 4.289 4.340 -0.015 0.000 0.240 194 R C 1.359 177.681 176.300 0.037 0.000 1.139 194 R CA 1.146 57.264 56.100 0.031 0.000 0.952 194 R CB -1.064 29.265 30.300 0.048 0.000 0.854 194 R HN 0.656 nan 8.270 nan 0.000 0.436 195 S N 0.922 116.588 115.700 -0.056 0.000 2.475 195 S HA 0.225 4.687 4.470 -0.015 0.000 0.298 195 S C -0.581 173.786 174.600 -0.388 0.000 1.119 195 S CA -0.649 57.493 58.200 -0.096 0.000 1.085 195 S CB 0.649 63.856 63.200 0.012 0.000 1.028 195 S HN 0.125 nan 8.310 nan 0.000 0.489 196 K N 2.435 122.379 120.400 -0.759 0.000 4.430 196 K HA -0.103 4.208 4.320 -0.015 0.000 0.283 196 K C -2.440 173.762 176.600 -0.663 0.000 0.845 196 K CA 0.258 56.090 56.287 -0.759 0.000 0.819 196 K CB -2.116 30.232 32.500 -0.255 0.000 1.735 196 K HN 0.579 nan 8.250 nan 0.000 0.429 197 P HA 0.002 nan 4.420 nan 0.000 0.269 197 P C -0.239 176.839 177.300 -0.370 0.000 1.209 197 P CA 0.066 62.850 63.100 -0.527 0.000 0.776 197 P CB 0.564 31.950 31.700 -0.523 0.000 0.876 198 K N 1.889 122.138 120.400 -0.252 0.000 2.502 198 K HA 0.135 4.446 4.320 -0.015 0.000 0.244 198 K C 0.954 177.447 176.600 -0.179 0.000 1.249 198 K CA -0.369 55.806 56.287 -0.187 0.000 1.193 198 K CB -0.880 31.533 32.500 -0.145 0.000 1.674 198 K HN 0.425 nan 8.250 nan 0.000 0.302 199 C N 0.418 119.611 119.300 -0.178 0.000 2.403 199 C HA -0.178 4.274 4.460 -0.015 0.000 0.279 199 C C 2.725 177.642 174.990 -0.123 0.000 1.269 199 C CA 1.575 60.505 59.018 -0.146 0.000 1.774 199 C CB -0.915 26.765 27.740 -0.100 0.000 1.993 199 C HN 0.745 nan 8.230 nan 0.000 0.496 200 S N 0.484 116.124 115.700 -0.100 0.000 2.474 200 S HA 0.023 4.484 4.470 -0.015 0.000 0.235 200 S C 1.269 175.814 174.600 -0.092 0.000 0.997 200 S CA 1.084 59.237 58.200 -0.078 0.000 0.949 200 S CB -0.511 62.655 63.200 -0.056 0.000 0.766 200 S HN 0.685 nan 8.310 nan 0.000 0.517 201 L N 0.625 121.774 121.223 -0.123 0.000 2.667 201 L HA 0.363 4.694 4.340 -0.015 0.000 0.232 201 L C 0.685 177.427 176.870 -0.213 0.000 1.138 201 L CA -0.503 54.254 54.840 -0.140 0.000 0.921 201 L CB 0.409 42.394 42.059 -0.124 0.000 1.180 201 L HN 0.397 nan 8.230 nan 0.000 0.487 202 C N 1.644 120.797 119.300 -0.245 0.000 2.330 202 C HA 0.366 4.817 4.460 -0.015 0.000 0.344 202 C C -0.734 174.055 174.990 -0.335 0.000 1.273 202 C CA -1.541 57.252 59.018 -0.375 0.000 1.879 202 C CB 0.957 28.508 27.740 -0.316 0.000 2.376 202 C HN 0.136 nan 8.230 nan 0.000 0.534 203 P HA -0.018 nan 4.420 nan 0.000 0.237 203 P C 0.665 177.812 177.300 -0.255 0.000 1.178 203 P CA 1.195 64.134 63.100 -0.268 0.000 0.766 203 P CB 0.098 31.646 31.700 -0.253 0.000 0.876 204 L N 0.009 121.036 121.223 -0.326 0.000 2.728 204 L HA 0.149 4.480 4.340 -0.015 0.000 0.238 204 L C 2.666 179.415 176.870 -0.201 0.000 1.143 204 L CA -0.023 54.632 54.840 -0.309 0.000 0.937 204 L CB -0.592 41.212 42.059 -0.426 0.000 1.225 204 L HN -0.036 nan 8.230 nan 0.000 0.507 205 Q N 1.129 120.829 119.800 -0.168 0.000 2.234 205 Q HA -0.213 4.119 4.340 -0.015 0.000 0.206 205 Q C 1.395 177.349 176.000 -0.077 0.000 0.980 205 Q CA 1.903 57.638 55.803 -0.113 0.000 0.869 205 Q CB -0.440 28.237 28.738 -0.101 0.000 0.912 205 Q HN 0.591 nan 8.270 nan 0.000 0.436 206 N N 0.412 119.069 118.700 -0.072 0.000 2.494 206 N HA -0.026 4.705 4.740 -0.015 0.000 0.182 206 N C 1.332 176.818 175.510 -0.040 0.000 1.076 206 N CA 1.267 54.291 53.050 -0.043 0.000 0.908 206 N CB 0.000 38.469 38.487 -0.029 0.000 0.967 206 N HN 0.357 nan 8.380 nan 0.000 0.449 207 G N -0.811 107.951 108.800 -0.062 0.000 2.958 207 G HA2 0.034 3.985 3.960 -0.015 0.000 0.225 207 G HA3 0.034 3.985 3.960 -0.015 0.000 0.225 207 G C -0.103 174.741 174.900 -0.094 0.000 1.036 207 G CA -0.125 44.942 45.100 -0.055 0.000 0.880 207 G HN 0.402 nan 8.290 nan 0.000 0.557 208 C N 1.890 121.121 119.300 -0.115 0.000 2.633 208 C HA 0.301 4.752 4.460 -0.015 0.000 0.415 208 C C 2.204 177.141 174.990 -0.088 0.000 1.393 208 C CA -0.384 58.553 59.018 -0.135 0.000 1.700 208 C CB -1.098 26.574 27.740 -0.114 0.000 2.541 208 C HN 0.450 nan 8.230 nan 0.000 0.603 209 I N 5.052 125.552 120.570 -0.117 0.000 2.179 209 I HA -0.131 4.030 4.170 -0.015 0.000 0.242 209 I C 2.597 178.718 176.117 0.008 0.000 1.088 209 I CA 1.795 63.056 61.300 -0.065 0.000 1.357 209 I CB -0.602 37.330 38.000 -0.113 0.000 1.051 209 I HN 0.883 nan 8.210 nan 0.000 0.409 210 A N 0.824 123.659 122.820 0.025 0.000 1.940 210 A HA -0.205 4.106 4.320 -0.015 0.000 0.219 210 A C 2.517 180.205 177.584 0.173 0.000 1.176 210 A CA 2.040 54.193 52.037 0.193 0.000 0.631 210 A CB -0.795 18.382 19.000 0.294 0.000 0.814 210 A HN 0.460 nan 8.150 nan 0.000 0.446 211 A N -0.332 122.549 122.820 0.102 0.000 1.930 211 A HA 0.236 4.547 4.320 -0.015 0.000 0.217 211 A C 2.476 180.100 177.584 0.067 0.000 1.175 211 A CA 1.821 53.910 52.037 0.088 0.000 0.627 211 A CB -0.935 18.076 19.000 0.019 0.000 0.815 211 A HN 1.064 nan 8.150 nan 0.000 0.443 212 A N 0.093 122.938 122.820 0.040 0.000 1.972 212 A HA -0.138 4.173 4.320 -0.015 0.000 0.219 212 A C 1.614 179.224 177.584 0.043 0.000 1.169 212 A CA 1.572 53.627 52.037 0.031 0.000 0.635 212 A CB -0.367 18.643 19.000 0.017 0.000 0.810 212 A HN 0.566 nan 8.150 nan 0.000 0.446 213 N N -0.071 118.666 118.700 0.061 0.000 2.203 213 N HA 0.011 4.743 4.740 -0.015 0.000 0.207 213 N C -0.622 174.918 175.510 0.050 0.000 1.130 213 N CA 0.084 53.167 53.050 0.054 0.000 0.861 213 N CB 0.139 38.664 38.487 0.064 0.000 1.005 213 N HN 0.386 nan 8.380 nan 0.000 0.507 214 N N 1.043 119.795 118.700 0.088 0.000 2.714 214 N HA -0.139 4.592 4.740 -0.015 0.000 0.252 214 N C -0.288 175.193 175.510 -0.048 0.000 1.014 214 N CA 0.995 54.108 53.050 0.105 0.000 0.735 214 N CB -1.473 37.056 38.487 0.071 0.000 0.924 214 N HN 0.369 nan 8.380 nan 0.000 0.540 215 S N -1.815 113.877 115.700 -0.013 0.000 2.741 215 S HA 0.134 4.595 4.470 -0.015 0.000 0.247 215 S C 1.438 175.957 174.600 -0.137 0.000 1.050 215 S CA -0.855 57.252 58.200 -0.156 0.000 1.025 215 S CB -0.537 62.655 63.200 -0.015 0.000 0.897 215 S HN 0.502 nan 8.310 nan 0.000 0.508 216 W N 0.905 122.249 121.300 0.072 0.000 2.364 216 W HA -0.014 4.637 4.660 -0.016 0.000 0.281 216 W C 1.374 177.903 176.519 0.017 0.000 1.219 216 W CA 0.683 58.087 57.345 0.098 0.000 1.220 216 W CB -1.195 28.296 29.460 0.051 0.000 1.127 216 W HN 0.490 nan 8.180 nan 0.000 0.556 217 A N 1.485 123.909 122.820 -0.660 0.000 2.121 217 A HA 0.003 4.314 4.320 -0.015 0.000 0.218 217 A C 2.162 179.551 177.584 -0.325 0.000 1.154 217 A CA 1.105 52.827 52.037 -0.526 0.000 0.679 217 A CB -0.786 17.703 19.000 -0.852 0.000 0.795 217 A HN 0.389 nan 8.150 nan 0.000 0.458 218 L N -1.908 119.027 121.223 -0.480 0.000 2.509 218 L HA 0.121 4.452 4.340 -0.015 0.000 0.222 218 L C -0.360 176.110 176.870 -0.666 0.000 1.123 218 L CA 0.080 54.522 54.840 -0.663 0.000 0.856 218 L CB -0.151 41.295 42.059 -1.021 0.000 0.985 218 L HN 0.399 nan 8.230 nan 0.000 0.456 219 Y N -0.970 119.359 120.300 0.049 0.000 2.391 219 Y HA 0.495 5.036 4.550 -0.016 0.000 0.341 219 Y C -2.440 173.520 175.900 0.100 0.000 0.965 219 Y CA -3.538 54.607 58.100 0.076 0.000 1.067 219 Y CB 0.659 39.163 38.460 0.074 0.000 1.199 219 Y HN -0.220 nan 8.280 nan 0.000 0.450 220 P HA 0.208 nan 4.420 nan 0.000 0.274 220 P C 0.254 177.663 177.300 0.182 0.000 1.256 220 P CA -0.394 62.841 63.100 0.225 0.000 0.795 220 P CB 0.764 32.561 31.700 0.161 0.000 1.038 221 G N 0.819 109.738 108.800 0.199 0.000 2.527 221 G HA2 0.210 4.161 3.960 -0.015 0.000 0.248 221 G HA3 0.210 4.161 3.960 -0.015 0.000 0.248 221 G C -0.332 174.700 174.900 0.219 0.000 1.231 221 G CA -0.352 44.843 45.100 0.159 0.000 0.838 221 G HN 0.238 nan 8.290 nan 0.000 0.570 222 K N 0.323 120.771 120.400 0.081 0.000 2.090 222 K HA 0.217 4.528 4.320 -0.015 0.000 0.249 222 K C 0.305 176.714 176.600 -0.318 0.000 0.995 222 K CA -0.775 55.494 56.287 -0.029 0.000 0.914 222 K CB 1.593 34.047 32.500 -0.077 0.000 1.057 222 K HN 0.560 nan 8.250 nan 0.000 0.462 223 K N 3.756 123.648 120.400 -0.845 0.000 2.419 223 K HA 0.048 4.359 4.320 -0.015 0.000 0.282 223 K C -1.901 174.314 176.600 -0.642 0.000 1.056 223 K CA -1.033 54.383 56.287 -1.452 0.000 1.035 223 K CB 0.136 31.667 32.500 -1.615 0.000 0.921 223 K HN 0.279 nan 8.250 nan 0.000 0.472 224 P HA -0.020 nan 4.420 nan 0.000 0.265 224 P C -0.918 176.260 177.300 -0.203 0.000 1.187 224 P CA 0.310 63.278 63.100 -0.220 0.000 0.766 224 P CB 0.773 32.403 31.700 -0.117 0.000 0.820 225 K N 0.000 120.317 120.400 -0.139 0.000 2.780 225 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 225 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 225 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543