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 1muy_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 VKRVLARCYA 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 0.000 176.389 176.300 0.149 0.000 1.140 1 M CA 0.000 55.360 55.300 0.101 0.000 0.988 1 M CB 0.000 32.666 32.600 0.109 0.000 1.302 2 Q N 2.397 122.265 119.800 0.113 0.000 2.421 2 Q HA 0.299 4.644 4.340 0.009 0.000 0.255 2 Q C 0.998 177.083 176.000 0.142 0.000 1.013 2 Q CA 0.642 56.506 55.803 0.102 0.000 0.895 2 Q CB 0.622 29.398 28.738 0.063 0.000 1.271 2 Q HN 0.877 nan 8.270 nan 0.000 0.460 3 A N 2.111 124.991 122.820 0.099 0.000 1.978 3 A HA -0.227 4.099 4.320 0.009 0.000 0.220 3 A C 2.159 179.802 177.584 0.099 0.000 1.170 3 A CA 2.031 54.119 52.037 0.084 0.000 0.636 3 A CB -0.590 18.391 19.000 -0.030 0.000 0.810 3 A HN 0.837 nan 8.150 nan 0.000 0.448 4 S N -0.898 114.839 115.700 0.061 0.000 2.402 4 S HA -0.221 4.254 4.470 0.009 0.000 0.229 4 S C 2.037 176.692 174.600 0.092 0.000 1.021 4 S CA 1.273 59.501 58.200 0.047 0.000 0.974 4 S CB -0.440 62.771 63.200 0.019 0.000 0.800 4 S HN 0.669 nan 8.310 nan 0.000 0.484 5 Q N -0.278 119.590 119.800 0.114 0.000 2.079 5 Q HA -0.078 4.268 4.340 0.009 0.000 0.200 5 Q C 1.879 177.984 176.000 0.175 0.000 0.974 5 Q CA 1.412 57.285 55.803 0.117 0.000 0.840 5 Q CB -0.262 28.534 28.738 0.096 0.000 0.898 5 Q HN 0.626 nan 8.270 nan 0.000 0.430 6 F N 0.998 120.996 119.950 0.080 0.000 2.065 6 F HA -0.290 4.241 4.527 0.007 0.000 0.298 6 F C 2.573 178.484 175.800 0.185 0.000 1.112 6 F CA 2.098 60.174 58.000 0.127 0.000 1.212 6 F CB -0.641 38.459 39.000 0.167 0.000 0.975 6 F HN 0.158 nan 8.300 nan 0.000 0.476 7 S N 0.330 116.300 115.700 0.450 0.000 2.406 7 S HA -0.051 4.425 4.470 0.009 0.000 0.228 7 S C 2.230 176.985 174.600 0.258 0.000 1.020 7 S CA 0.654 59.071 58.200 0.361 0.000 0.965 7 S CB -1.123 61.993 63.200 -0.140 0.000 0.798 7 S HN 0.453 nan 8.310 nan 0.000 0.488 8 A N 1.732 124.650 122.820 0.163 0.000 1.908 8 A HA -0.141 4.185 4.320 0.009 0.000 0.218 8 A C 2.367 180.037 177.584 0.144 0.000 1.181 8 A CA 1.637 53.753 52.037 0.131 0.000 0.627 8 A CB -0.886 18.168 19.000 0.089 0.000 0.818 8 A HN 0.648 nan 8.150 nan 0.000 0.445 9 Q N -0.669 119.197 119.800 0.110 0.000 2.084 9 Q HA -0.106 4.239 4.340 0.009 0.000 0.202 9 Q C 2.173 178.249 176.000 0.127 0.000 0.978 9 Q CA 1.614 57.462 55.803 0.075 0.000 0.844 9 Q CB -0.291 28.428 28.738 -0.031 0.000 0.898 9 Q HN 0.505 nan 8.270 nan 0.000 0.426 10 V N 1.018 121.007 119.914 0.125 0.000 2.358 10 V HA -0.245 3.880 4.120 0.009 0.000 0.246 10 V C 2.161 178.477 176.094 0.370 0.000 1.047 10 V CA 1.442 63.855 62.300 0.189 0.000 1.035 10 V CB -0.423 31.480 31.823 0.133 0.000 0.658 10 V HN 0.345 nan 8.190 nan 0.000 0.452 11 L N -0.307 121.125 121.223 0.348 0.000 2.093 11 L HA -0.166 4.179 4.340 0.009 0.000 0.208 11 L C 2.354 179.399 176.870 0.290 0.000 1.085 11 L CA 1.412 56.448 54.840 0.327 0.000 0.755 11 L CB -0.685 41.528 42.059 0.257 0.000 0.904 11 L HN 0.338 nan 8.230 nan 0.000 0.435 12 D N -0.825 119.721 120.400 0.243 0.000 2.117 12 D HA -0.237 4.409 4.640 0.009 0.000 0.197 12 D C 1.678 178.120 176.300 0.237 0.000 0.987 12 D CA 1.063 55.179 54.000 0.193 0.000 0.829 12 D CB -0.232 40.663 40.800 0.159 0.000 0.961 12 D HN 0.406 nan 8.370 nan 0.000 0.460 13 W N 0.616 122.004 121.300 0.147 0.000 2.355 13 W HA -0.279 4.386 4.660 0.009 0.000 0.309 13 W C 2.253 178.916 176.519 0.241 0.000 1.206 13 W CA 1.237 58.714 57.345 0.220 0.000 1.284 13 W CB -0.741 28.804 29.460 0.142 0.000 1.145 13 W HN -0.009 nan 8.180 nan 0.000 0.502 14 Y N 1.544 121.918 120.300 0.122 0.000 2.207 14 Y HA -0.260 4.294 4.550 0.007 0.000 0.287 14 Y C 2.221 178.007 175.900 -0.190 0.000 1.156 14 Y CA 2.530 60.546 58.100 -0.140 0.000 1.182 14 Y CB -0.999 37.523 38.460 0.104 0.000 0.979 14 Y HN 0.069 nan 8.280 nan 0.000 0.521 15 D N -0.535 119.837 120.400 -0.048 0.000 2.149 15 D HA -0.159 4.487 4.640 0.009 0.000 0.198 15 D C 1.621 177.731 176.300 -0.317 0.000 0.990 15 D CA 1.406 55.317 54.000 -0.148 0.000 0.839 15 D CB 0.130 40.908 40.800 -0.036 0.000 0.948 15 D HN 0.082 nan 8.370 nan 0.000 0.460 16 K N -1.229 118.931 120.400 -0.400 0.000 2.348 16 K HA 0.104 4.429 4.320 0.009 0.000 0.194 16 K C 0.726 176.767 176.600 -0.932 0.000 1.052 16 K CA 0.484 56.400 56.287 -0.620 0.000 1.004 16 K CB 0.051 32.157 32.500 -0.655 0.000 0.873 16 K HN 0.333 nan 8.250 nan 0.000 0.523 17 Y N -0.550 119.361 120.300 -0.648 0.000 2.423 17 Y HA 0.345 4.899 4.550 0.007 0.000 0.257 17 Y C 1.294 176.723 175.900 -0.785 0.000 1.087 17 Y CA -0.504 57.161 58.100 -0.725 0.000 1.258 17 Y CB 0.099 37.961 38.460 -0.997 0.000 1.237 17 Y HN -0.102 nan 8.280 nan 0.000 0.517 18 G N 1.365 109.646 108.800 -0.864 0.000 2.636 18 G HA2 0.325 4.291 3.960 0.009 0.000 0.246 18 G HA3 0.325 4.291 3.960 0.009 0.000 0.246 18 G C -0.418 174.107 174.900 -0.625 0.000 1.216 18 G CA -0.313 44.211 45.100 -0.959 0.000 0.854 18 G HN 0.021 nan 8.290 nan 0.000 0.572 19 R N 0.485 120.738 120.500 -0.410 0.000 2.628 19 R HA 0.393 4.738 4.340 0.009 0.000 0.288 19 R C -0.881 175.338 176.300 -0.135 0.000 0.980 19 R CA -0.738 55.213 56.100 -0.248 0.000 0.891 19 R CB 1.637 31.839 30.300 -0.164 0.000 1.188 19 R HN 0.562 nan 8.270 nan 0.000 0.450 20 K N 2.146 122.477 120.400 -0.115 0.000 2.934 20 K HA 0.231 4.556 4.320 0.009 0.000 0.210 20 K C -0.626 175.915 176.600 -0.099 0.000 1.122 20 K CA 0.006 56.271 56.287 -0.037 0.000 1.033 20 K CB 0.683 33.212 32.500 0.047 0.000 0.779 20 K HN 0.511 nan 8.250 nan 0.000 0.459 21 T N 0.819 115.286 114.554 -0.145 0.000 3.214 21 T HA 0.273 4.629 4.350 0.009 0.000 0.264 21 T C 0.192 174.730 174.700 -0.270 0.000 1.012 21 T CA -0.280 61.719 62.100 -0.169 0.000 0.901 21 T CB -0.106 68.683 68.868 -0.133 0.000 1.070 21 T HN 0.167 nan 8.240 nan 0.000 0.561 22 L N 2.137 123.115 121.223 -0.409 0.000 2.464 22 L HA 0.221 4.567 4.340 0.009 0.000 0.264 22 L C -1.076 175.285 176.870 -0.848 0.000 1.199 22 L CA -1.953 52.420 54.840 -0.778 0.000 0.818 22 L CB 0.635 41.989 42.059 -1.176 0.000 1.102 22 L HN -0.073 nan 8.230 nan 0.000 0.473 23 P HA -0.151 nan 4.420 nan 0.000 0.220 23 P C 0.719 177.831 177.300 -0.314 0.000 1.148 23 P CA 1.221 64.084 63.100 -0.395 0.000 0.803 23 P CB -0.080 31.580 31.700 -0.067 0.000 0.782 24 W N -0.355 120.697 121.300 -0.414 0.000 3.345 24 W HA 0.300 4.965 4.660 0.008 0.000 0.282 24 W C 1.200 177.653 176.519 -0.111 0.000 1.302 24 W CA -0.130 57.016 57.345 -0.331 0.000 1.724 24 W CB -1.463 27.610 29.460 -0.644 0.000 1.104 24 W HN -0.005 nan 8.180 nan 0.000 0.694 25 Q N 0.571 120.253 119.800 -0.196 0.000 2.317 25 Q HA 0.115 4.461 4.340 0.009 0.000 0.220 25 Q C 0.289 176.279 176.000 -0.017 0.000 0.873 25 Q CA -0.103 55.669 55.803 -0.052 0.000 0.936 25 Q CB 0.582 29.261 28.738 -0.099 0.000 1.105 25 Q HN 0.134 nan 8.270 nan 0.000 0.520 26 I N 2.341 122.892 120.570 -0.032 0.000 2.371 26 I HA 0.066 4.242 4.170 0.009 0.000 0.290 26 I C -0.200 175.957 176.117 0.067 0.000 1.028 26 I CA -0.240 61.066 61.300 0.010 0.000 1.345 26 I CB 0.390 38.387 38.000 -0.005 0.000 1.407 26 I HN 0.127 nan 8.210 nan 0.000 0.501 27 D N 4.117 124.559 120.400 0.070 0.000 2.705 27 D HA -0.188 4.458 4.640 0.009 0.000 0.240 27 D C 0.347 176.719 176.300 0.119 0.000 1.137 27 D CA 0.728 54.782 54.000 0.090 0.000 0.677 27 D CB -0.551 40.306 40.800 0.093 0.000 1.049 27 D HN 0.582 nan 8.370 nan 0.000 0.427 28 K N 0.380 120.848 120.400 0.114 0.000 2.382 28 K HA 0.305 4.630 4.320 0.009 0.000 0.275 28 K C 0.951 177.632 176.600 0.136 0.000 1.009 28 K CA 0.369 56.738 56.287 0.136 0.000 0.970 28 K CB 0.719 33.292 32.500 0.123 0.000 0.934 28 K HN 0.350 nan 8.250 nan 0.000 0.479 29 T N -0.358 114.287 114.554 0.152 0.000 2.896 29 T HA 0.287 4.643 4.350 0.009 0.000 0.297 29 T C -2.372 172.382 174.700 0.091 0.000 1.108 29 T CA -1.999 60.184 62.100 0.138 0.000 1.004 29 T CB 1.822 70.800 68.868 0.184 0.000 1.159 29 T HN 0.159 nan 8.240 nan 0.000 0.499 30 P HA -0.141 nan 4.420 nan 0.000 0.216 30 P C 1.086 178.158 177.300 -0.379 0.000 1.153 30 P CA 0.976 63.983 63.100 -0.155 0.000 0.858 30 P CB -0.168 31.477 31.700 -0.091 0.000 0.789 31 Y N 1.282 121.374 120.300 -0.348 0.000 2.145 31 Y HA -0.211 4.344 4.550 0.009 0.000 0.286 31 Y C 1.954 177.942 175.900 0.147 0.000 1.145 31 Y CA 1.670 59.690 58.100 -0.133 0.000 1.148 31 Y CB -0.810 37.727 38.460 0.129 0.000 0.981 31 Y HN -0.165 nan 8.280 nan 0.000 0.507 32 K N -0.732 119.703 120.400 0.058 0.000 2.057 32 K HA -0.119 4.207 4.320 0.009 0.000 0.207 32 K C 2.032 178.733 176.600 0.168 0.000 1.049 32 K CA 1.609 57.986 56.287 0.149 0.000 0.931 32 K CB -0.345 32.366 32.500 0.352 0.000 0.714 32 K HN 0.205 nan 8.250 nan 0.000 0.440 33 V N 0.155 120.122 119.914 0.088 0.000 2.307 33 V HA -0.216 3.910 4.120 0.009 0.000 0.245 33 V C 1.923 178.010 176.094 -0.011 0.000 1.045 33 V CA 1.617 63.935 62.300 0.029 0.000 1.024 33 V CB -0.541 31.313 31.823 0.052 0.000 0.651 33 V HN 0.499 nan 8.190 nan 0.000 0.449 34 W N 0.900 122.069 121.300 -0.220 0.000 2.317 34 W HA -0.269 4.396 4.660 0.009 0.000 0.318 34 W C 2.161 178.609 176.519 -0.119 0.000 1.227 34 W CA 2.083 59.322 57.345 -0.176 0.000 1.269 34 W CB -0.762 28.535 29.460 -0.272 0.000 1.155 34 W HN 0.225 nan 8.180 nan 0.000 0.484 35 L N 1.736 122.738 121.223 -0.368 0.000 2.012 35 L HA -0.228 4.118 4.340 0.009 0.000 0.210 35 L C 2.864 179.518 176.870 -0.360 0.000 1.073 35 L CA 3.184 57.681 54.840 -0.571 0.000 0.748 35 L CB -1.520 40.304 42.059 -0.391 0.000 0.891 35 L HN 0.240 nan 8.230 nan 0.000 0.431 36 S N -1.724 113.821 115.700 -0.259 0.000 2.383 36 S HA -0.147 4.329 4.470 0.009 0.000 0.227 36 S C 1.818 176.054 174.600 -0.606 0.000 1.026 36 S CA 0.913 58.729 58.200 -0.639 0.000 0.981 36 S CB -0.639 61.767 63.200 -1.323 0.000 0.818 36 S HN 0.532 nan 8.310 nan 0.000 0.472 37 E N 1.255 121.206 120.200 -0.415 0.000 2.077 37 E HA -0.049 4.306 4.350 0.009 0.000 0.193 37 E C 2.376 178.826 176.600 -0.250 0.000 0.989 37 E CA 1.139 57.364 56.400 -0.290 0.000 0.800 37 E CB -0.675 28.943 29.700 -0.136 0.000 0.746 37 E HN 0.485 nan 8.360 nan 0.000 0.452 38 V N 1.457 121.200 119.914 -0.286 0.000 2.295 38 V HA -0.263 3.862 4.120 0.009 0.000 0.246 38 V C 2.480 178.494 176.094 -0.133 0.000 1.049 38 V CA 1.711 63.883 62.300 -0.214 0.000 1.024 38 V CB -0.489 31.129 31.823 -0.341 0.000 0.648 38 V HN 0.248 nan 8.190 nan 0.000 0.447 39 M N -0.816 118.659 119.600 -0.209 0.000 2.117 39 M HA -0.155 4.331 4.480 0.009 0.000 0.262 39 M C 2.079 178.211 176.300 -0.280 0.000 1.065 39 M CA 1.873 57.009 55.300 -0.274 0.000 1.114 39 M CB -0.400 31.952 32.600 -0.414 0.000 1.361 39 M HN 0.260 nan 8.290 nan 0.000 0.408 40 L N 0.269 121.304 121.223 -0.313 0.000 2.478 40 L HA -0.153 4.192 4.340 0.009 0.000 0.223 40 L C 2.698 179.455 176.870 -0.188 0.000 1.140 40 L CA 0.581 55.261 54.840 -0.267 0.000 0.842 40 L CB -0.526 41.335 42.059 -0.329 0.000 0.953 40 L HN 0.451 nan 8.230 nan 0.000 0.452 41 Q N 0.016 119.716 119.800 -0.168 0.000 2.230 41 Q HA -0.181 4.165 4.340 0.009 0.000 0.202 41 Q C 1.107 177.009 176.000 -0.163 0.000 0.963 41 Q CA 1.128 56.847 55.803 -0.139 0.000 0.866 41 Q CB 0.042 28.713 28.738 -0.111 0.000 0.931 41 Q HN 0.553 nan 8.270 nan 0.000 0.452 42 Q N 0.380 120.070 119.800 -0.183 0.000 2.112 42 Q HA 0.258 4.603 4.340 0.009 0.000 0.222 42 Q C -0.857 175.054 176.000 -0.149 0.000 0.798 42 Q CA -0.061 55.588 55.803 -0.257 0.000 1.060 42 Q CB 1.965 30.379 28.738 -0.541 0.000 1.184 42 Q HN 0.126 nan 8.270 nan 0.000 0.475 43 T N 1.086 115.559 114.554 -0.136 0.000 2.912 43 T HA 0.226 4.581 4.350 0.009 0.000 0.299 43 T C -0.719 173.919 174.700 -0.103 0.000 1.052 43 T CA -0.836 61.191 62.100 -0.122 0.000 0.996 43 T CB 1.872 70.617 68.868 -0.205 0.000 1.070 43 T HN 0.174 nan 8.240 nan 0.000 0.465 44 Q N 1.745 121.508 119.800 -0.062 0.000 2.394 44 Q HA 0.486 4.832 4.340 0.009 0.000 0.248 44 Q C 1.262 177.255 176.000 -0.012 0.000 0.992 44 Q CA -0.672 55.112 55.803 -0.031 0.000 0.888 44 Q CB 0.924 29.656 28.738 -0.010 0.000 1.257 44 Q HN 0.388 nan 8.270 nan 0.000 0.462 45 V N 2.531 122.459 119.914 0.024 0.000 2.324 45 V HA -0.320 3.806 4.120 0.009 0.000 0.250 45 V C 2.086 178.247 176.094 0.111 0.000 1.060 45 V CA 2.754 65.113 62.300 0.099 0.000 1.042 45 V CB -1.052 30.862 31.823 0.152 0.000 0.650 45 V HN 0.970 nan 8.190 nan 0.000 0.450 46 A N -0.955 121.905 122.820 0.068 0.000 1.940 46 A HA -0.217 4.109 4.320 0.009 0.000 0.219 46 A C 2.323 179.952 177.584 0.075 0.000 1.176 46 A CA 2.704 54.778 52.037 0.062 0.000 0.631 46 A CB -1.071 17.951 19.000 0.037 0.000 0.814 46 A HN 0.594 nan 8.150 nan 0.000 0.446 47 T N -0.809 113.782 114.554 0.062 0.000 2.896 47 T HA -0.032 4.323 4.350 0.009 0.000 0.263 47 T C 1.836 176.623 174.700 0.146 0.000 1.050 47 T CA 1.215 63.366 62.100 0.085 0.000 1.140 47 T CB -0.226 68.656 68.868 0.023 0.000 0.877 47 T HN 0.148 nan 8.240 nan 0.000 0.457 48 V N 1.558 121.518 119.914 0.078 0.000 2.407 48 V HA -0.128 3.998 4.120 0.009 0.000 0.248 48 V C 2.339 178.593 176.094 0.267 0.000 1.055 48 V CA 1.287 63.636 62.300 0.082 0.000 1.049 48 V CB -0.621 31.164 31.823 -0.062 0.000 0.662 48 V HN 0.479 nan 8.190 nan 0.000 0.455 49 I N 0.142 120.883 120.570 0.285 0.000 2.118 49 I HA -0.214 3.962 4.170 0.009 0.000 0.241 49 I C -0.137 176.142 176.117 0.269 0.000 1.070 49 I CA 2.004 63.496 61.300 0.320 0.000 1.327 49 I CB -1.408 36.685 38.000 0.154 0.000 1.034 49 I HN 0.375 nan 8.210 nan 0.000 0.405 50 P HA -0.144 nan 4.420 nan 0.000 0.219 50 P C 1.246 178.561 177.300 0.024 0.000 1.150 50 P CA 1.401 64.527 63.100 0.044 0.000 0.814 50 P CB -0.075 31.580 31.700 -0.076 0.000 0.787 51 Y N -2.073 118.280 120.300 0.089 0.000 2.200 51 Y HA -0.141 4.415 4.550 0.009 0.000 0.290 51 Y C 2.300 178.322 175.900 0.204 0.000 1.137 51 Y CA 1.110 59.269 58.100 0.098 0.000 1.163 51 Y CB -1.178 37.219 38.460 -0.106 0.000 0.988 51 Y HN -0.111 nan 8.280 nan 0.000 0.518 52 F N 1.253 121.334 119.950 0.218 0.000 2.095 52 F HA -0.249 4.285 4.527 0.010 0.000 0.298 52 F C 2.148 178.090 175.800 0.237 0.000 1.104 52 F CA 1.924 60.046 58.000 0.203 0.000 1.232 52 F CB -0.334 38.846 39.000 0.300 0.000 0.987 52 F HN 0.051 nan 8.300 nan 0.000 0.475 53 E N -0.105 120.266 120.200 0.285 0.000 2.077 53 E HA -0.228 4.127 4.350 0.009 0.000 0.193 53 E C 2.357 178.977 176.600 0.034 0.000 0.989 53 E CA 1.239 57.718 56.400 0.131 0.000 0.800 53 E CB -0.223 29.567 29.700 0.150 0.000 0.746 53 E HN 0.481 nan 8.360 nan 0.000 0.452 54 R N -0.193 120.345 120.500 0.062 0.000 2.075 54 R HA -0.102 4.243 4.340 0.009 0.000 0.232 54 R C 2.207 178.500 176.300 -0.011 0.000 1.126 54 R CA 1.071 57.169 56.100 -0.002 0.000 0.963 54 R CB -0.264 30.020 30.300 -0.027 0.000 0.858 54 R HN 0.135 nan 8.270 nan 0.000 0.435 55 F N 0.396 120.329 119.950 -0.028 0.000 2.146 55 F HA -0.147 4.386 4.527 0.010 0.000 0.298 55 F C 2.423 178.234 175.800 0.018 0.000 1.096 55 F CA 1.172 59.220 58.000 0.079 0.000 1.275 55 F CB -0.098 38.979 39.000 0.129 0.000 1.008 55 F HN -0.072 nan 8.300 nan 0.000 0.480 56 M N -0.613 118.975 119.600 -0.019 0.000 2.229 56 M HA -0.074 4.411 4.480 0.009 0.000 0.264 56 M C 2.440 178.757 176.300 0.028 0.000 1.063 56 M CA 1.378 56.659 55.300 -0.033 0.000 1.114 56 M CB -1.717 30.741 32.600 -0.236 0.000 1.387 56 M HN 0.164 nan 8.290 nan 0.000 0.420 57 A N -0.165 122.636 122.820 -0.032 0.000 1.929 57 A HA -0.148 4.178 4.320 0.009 0.000 0.216 57 A C 2.328 179.840 177.584 -0.119 0.000 1.176 57 A CA 1.689 53.696 52.037 -0.051 0.000 0.628 57 A CB -0.448 18.516 19.000 -0.060 0.000 0.816 57 A HN 0.385 nan 8.150 nan 0.000 0.444 58 R N -1.289 119.049 120.500 -0.271 0.000 2.093 58 R HA 0.066 4.412 4.340 0.009 0.000 0.224 58 R C -0.742 175.218 176.300 -0.568 0.000 1.101 58 R CA 0.939 56.704 56.100 -0.558 0.000 0.979 58 R CB -0.315 29.384 30.300 -1.002 0.000 0.877 58 R HN 0.326 nan 8.270 nan 0.000 0.441 59 F N 0.213 120.208 119.950 0.075 0.000 2.550 59 F HA 0.441 4.974 4.527 0.009 0.000 0.348 59 F C -1.949 174.001 175.800 0.250 0.000 1.219 59 F CA -2.945 55.157 58.000 0.170 0.000 1.203 59 F CB 1.847 41.014 39.000 0.279 0.000 1.436 59 F HN -0.044 nan 8.300 nan 0.000 0.541 60 P HA -0.069 nan 4.420 nan 0.000 0.222 60 P C 0.483 177.944 177.300 0.268 0.000 1.147 60 P CA 1.353 64.610 63.100 0.261 0.000 0.790 60 P CB 0.229 32.017 31.700 0.145 0.000 0.780 61 T N -6.412 108.204 114.554 0.104 0.000 2.901 61 T HA 0.300 4.656 4.350 0.009 0.000 0.293 61 T C 0.694 175.084 174.700 -0.516 0.000 1.084 61 T CA -0.743 61.209 62.100 -0.246 0.000 1.008 61 T CB 1.462 70.271 68.868 -0.098 0.000 1.170 61 T HN -0.256 nan 8.240 nan 0.000 0.509 62 V N 1.344 120.756 119.914 -0.835 0.000 2.594 62 V HA -0.084 4.042 4.120 0.009 0.000 0.253 62 V C 2.313 178.340 176.094 -0.112 0.000 1.069 62 V CA 2.743 64.774 62.300 -0.449 0.000 1.082 62 V CB -1.186 30.520 31.823 -0.196 0.000 0.680 62 V HN 1.119 nan 8.190 nan 0.000 0.469 63 T N -0.207 114.293 114.554 -0.091 0.000 2.821 63 T HA -0.135 4.221 4.350 0.009 0.000 0.267 63 T C 1.561 176.283 174.700 0.036 0.000 1.046 63 T CA 1.490 63.578 62.100 -0.021 0.000 1.139 63 T CB -0.362 68.498 68.868 -0.014 0.000 0.871 63 T HN 0.598 nan 8.240 nan 0.000 0.454 64 D N 1.172 121.622 120.400 0.083 0.000 2.117 64 D HA -0.070 4.576 4.640 0.009 0.000 0.197 64 D C 2.100 178.533 176.300 0.222 0.000 0.987 64 D CA 0.765 54.890 54.000 0.208 0.000 0.829 64 D CB -0.286 40.699 40.800 0.308 0.000 0.961 64 D HN 0.218 nan 8.370 nan 0.000 0.460 65 L N 1.288 122.550 121.223 0.065 0.000 2.017 65 L HA -0.071 4.274 4.340 0.009 0.000 0.208 65 L C 2.242 179.096 176.870 -0.027 0.000 1.073 65 L CA 1.797 56.443 54.840 -0.323 0.000 0.745 65 L CB -0.816 41.202 42.059 -0.069 0.000 0.894 65 L HN -0.051 nan 8.230 nan 0.000 0.432 66 A N -0.461 122.376 122.820 0.028 0.000 1.933 66 A HA -0.207 4.118 4.320 0.009 0.000 0.218 66 A C 1.980 179.582 177.584 0.030 0.000 1.175 66 A CA 1.925 53.942 52.037 -0.034 0.000 0.628 66 A CB -0.752 18.211 19.000 -0.061 0.000 0.814 66 A HN 0.610 nan 8.150 nan 0.000 0.444 67 N N 0.047 118.793 118.700 0.077 0.000 2.463 67 N HA 0.174 4.919 4.740 0.009 0.000 0.181 67 N C 0.596 176.201 175.510 0.158 0.000 1.078 67 N CA 0.763 53.871 53.050 0.097 0.000 0.902 67 N CB -0.401 38.135 38.487 0.081 0.000 0.970 67 N HN 0.481 nan 8.380 nan 0.000 0.451 68 A N 1.716 124.666 122.820 0.215 0.000 2.407 68 A HA 0.388 4.714 4.320 0.009 0.000 0.248 68 A C -2.187 175.509 177.584 0.188 0.000 1.082 68 A CA -0.956 51.216 52.037 0.225 0.000 0.785 68 A CB -0.141 19.043 19.000 0.307 0.000 1.020 68 A HN -0.026 nan 8.150 nan 0.000 0.489 69 P HA 0.066 nan 4.420 nan 0.000 0.268 69 P C 0.946 178.213 177.300 -0.055 0.000 1.204 69 P CA -0.406 62.740 63.100 0.076 0.000 0.768 69 P CB 0.487 32.223 31.700 0.060 0.000 0.842 70 L N 3.332 124.503 121.223 -0.085 0.000 2.043 70 L HA -0.219 4.126 4.340 0.009 0.000 0.212 70 L C 1.393 178.209 176.870 -0.090 0.000 1.075 70 L CA 2.140 56.828 54.840 -0.253 0.000 0.752 70 L CB -1.154 40.893 42.059 -0.019 0.000 0.891 70 L HN 0.250 nan 8.230 nan 0.000 0.432 71 D N -0.458 119.939 120.400 -0.005 0.000 2.182 71 D HA -0.236 4.410 4.640 0.009 0.000 0.201 71 D C 2.100 178.455 176.300 0.091 0.000 0.986 71 D CA 1.401 55.426 54.000 0.042 0.000 0.847 71 D CB 0.024 40.844 40.800 0.033 0.000 0.942 71 D HN 0.623 nan 8.370 nan 0.000 0.467 72 E N 0.142 120.388 120.200 0.077 0.000 2.106 72 E HA -0.112 4.244 4.350 0.009 0.000 0.192 72 E C 2.003 178.732 176.600 0.216 0.000 0.984 72 E CA 0.499 56.986 56.400 0.145 0.000 0.806 72 E CB 0.248 30.029 29.700 0.136 0.000 0.750 72 E HN 0.006 nan 8.360 nan 0.000 0.458 73 V N 1.311 121.307 119.914 0.137 0.000 2.295 73 V HA -0.276 3.849 4.120 0.009 0.000 0.246 73 V C 2.431 178.730 176.094 0.342 0.000 1.049 73 V CA 1.550 63.968 62.300 0.196 0.000 1.024 73 V CB -0.452 31.323 31.823 -0.078 0.000 0.648 73 V HN 0.344 nan 8.190 nan 0.000 0.447 74 L N -0.580 120.790 121.223 0.246 0.000 2.046 74 L HA -0.207 4.139 4.340 0.009 0.000 0.208 74 L C 2.645 179.779 176.870 0.440 0.000 1.077 74 L CA 1.983 57.035 54.840 0.352 0.000 0.747 74 L CB -0.933 41.245 42.059 0.198 0.000 0.896 74 L HN 0.494 nan 8.230 nan 0.000 0.432 75 H N 0.146 119.364 119.070 0.247 0.000 2.353 75 H HA -0.188 4.374 4.556 0.009 0.000 0.300 75 H C 2.197 177.693 175.328 0.280 0.000 1.090 75 H CA 1.574 57.756 56.048 0.223 0.000 1.327 75 H CB 0.231 30.069 29.762 0.125 0.000 1.383 75 H HN 0.160 nan 8.280 nan 0.000 0.508 76 L N 0.434 121.797 121.223 0.234 0.000 2.201 76 L HA -0.156 4.190 4.340 0.009 0.000 0.212 76 L C 2.392 179.601 176.870 0.565 0.000 1.105 76 L CA 1.084 56.050 54.840 0.209 0.000 0.775 76 L CB -1.066 40.968 42.059 -0.042 0.000 0.913 76 L HN 0.474 nan 8.230 nan 0.000 0.440 77 W N 0.173 121.735 121.300 0.437 0.000 2.595 77 W HA -0.044 4.621 4.660 0.009 0.000 0.257 77 W C 0.236 176.820 176.519 0.108 0.000 1.267 77 W CA 0.470 57.980 57.345 0.276 0.000 1.300 77 W CB -0.105 29.447 29.460 0.154 0.000 1.120 77 W HN 0.003 nan 8.180 nan 0.000 0.618 78 T N 1.146 115.927 114.554 0.378 0.000 2.778 78 T HA 0.224 4.580 4.350 0.009 0.000 0.282 78 T C 1.049 175.856 174.700 0.178 0.000 0.983 78 T CA 1.566 63.858 62.100 0.319 0.000 1.193 78 T CB 0.108 69.093 68.868 0.196 0.000 0.938 78 T HN 0.414 nan 8.240 nan 0.000 0.523 79 G N 2.700 111.535 108.800 0.058 0.000 2.278 79 G HA2 -0.201 3.765 3.960 0.009 0.000 0.210 79 G HA3 -0.201 3.765 3.960 0.009 0.000 0.210 79 G C 0.849 175.543 174.900 -0.344 0.000 1.000 79 G CA -0.028 45.063 45.100 -0.016 0.000 0.635 79 G HN 0.637 nan 8.290 nan 0.000 0.495 80 L N 1.425 122.179 121.223 -0.781 0.000 2.341 80 L HA 0.407 4.753 4.340 0.009 0.000 0.214 80 L C 1.900 178.484 176.870 -0.478 0.000 1.115 80 L CA 0.964 55.235 54.840 -0.950 0.000 0.820 80 L CB -0.556 40.402 42.059 -1.835 0.000 0.944 80 L HN 1.091 nan 8.230 nan 0.000 0.452 81 G N -0.953 107.600 108.800 -0.411 0.000 2.877 81 G HA2 -0.349 3.616 3.960 0.009 0.000 0.279 81 G HA3 -0.349 3.616 3.960 0.009 0.000 0.279 81 G C -0.351 174.520 174.900 -0.048 0.000 1.431 81 G CA -0.202 44.756 45.100 -0.238 0.000 0.883 81 G HN 0.270 nan 8.290 nan 0.000 0.547 82 Y N -2.558 117.778 120.300 0.060 0.000 2.988 82 Y HA -0.205 4.351 4.550 0.010 0.000 0.193 82 Y C 1.379 177.335 175.900 0.093 0.000 1.388 82 Y CA 1.318 59.478 58.100 0.100 0.000 0.904 82 Y CB -2.117 36.380 38.460 0.061 0.000 1.297 82 Y HN 0.651 nan 8.280 nan 0.000 0.432 83 Y N -1.094 119.278 120.300 0.120 0.000 2.561 83 Y HA 0.007 4.562 4.550 0.010 0.000 0.291 83 Y C 2.179 177.982 175.900 -0.161 0.000 1.141 83 Y CA 0.765 58.825 58.100 -0.068 0.000 1.303 83 Y CB -0.194 38.251 38.460 -0.025 0.000 1.015 83 Y HN 0.585 nan 8.280 nan 0.000 0.547 84 A N 0.596 123.472 122.820 0.092 0.000 1.978 84 A HA -0.242 4.083 4.320 0.009 0.000 0.220 84 A C 2.279 179.817 177.584 -0.077 0.000 1.170 84 A CA 1.569 53.618 52.037 0.020 0.000 0.636 84 A CB -0.470 18.567 19.000 0.062 0.000 0.810 84 A HN 0.432 nan 8.150 nan 0.000 0.448 85 R N -0.570 119.857 120.500 -0.123 0.000 2.091 85 R HA -0.117 4.228 4.340 0.009 0.000 0.238 85 R C 2.451 178.411 176.300 -0.566 0.000 1.136 85 R CA 1.293 57.246 56.100 -0.245 0.000 0.959 85 R CB -0.467 29.765 30.300 -0.113 0.000 0.856 85 R HN 0.525 nan 8.270 nan 0.000 0.437 86 A N 1.172 123.411 122.820 -0.969 0.000 1.897 86 A HA -0.114 4.212 4.320 0.009 0.000 0.215 86 A C 2.087 179.442 177.584 -0.382 0.000 1.181 86 A CA 0.955 52.338 52.037 -1.090 0.000 0.620 86 A CB -0.259 17.918 19.000 -1.372 0.000 0.821 86 A HN 0.187 nan 8.150 nan 0.000 0.443 87 R N -0.331 120.037 120.500 -0.219 0.000 2.075 87 R HA -0.089 4.257 4.340 0.009 0.000 0.232 87 R C 1.878 178.177 176.300 -0.003 0.000 1.126 87 R CA 1.626 57.696 56.100 -0.049 0.000 0.963 87 R CB -0.454 29.836 30.300 -0.016 0.000 0.858 87 R HN 0.674 nan 8.270 nan 0.000 0.435 88 N N 0.616 119.295 118.700 -0.034 0.000 2.244 88 N HA -0.139 4.607 4.740 0.009 0.000 0.183 88 N C 1.739 177.310 175.510 0.103 0.000 1.016 88 N CA 0.356 53.423 53.050 0.028 0.000 0.866 88 N CB -0.019 38.484 38.487 0.027 0.000 0.980 88 N HN 0.025 nan 8.380 nan 0.000 0.430 89 L N 0.840 122.084 121.223 0.035 0.000 2.012 89 L HA -0.246 4.100 4.340 0.009 0.000 0.210 89 L C 2.215 179.287 176.870 0.336 0.000 1.073 89 L CA 1.789 56.727 54.840 0.164 0.000 0.748 89 L CB -0.559 41.392 42.059 -0.180 0.000 0.891 89 L HN 0.344 nan 8.230 nan 0.000 0.431 90 H N -0.658 118.455 119.070 0.072 0.000 2.357 90 H HA -0.151 4.411 4.556 0.009 0.000 0.301 90 H C 2.153 177.525 175.328 0.073 0.000 1.082 90 H CA 1.611 57.703 56.048 0.074 0.000 1.342 90 H CB 0.320 30.091 29.762 0.016 0.000 1.389 90 H HN 0.348 nan 8.280 nan 0.000 0.511 91 K N 0.231 120.657 120.400 0.043 0.000 2.063 91 K HA -0.124 4.201 4.320 0.009 0.000 0.208 91 K C 2.384 178.965 176.600 -0.031 0.000 1.048 91 K CA 1.071 57.336 56.287 -0.038 0.000 0.928 91 K CB -0.062 32.441 32.500 0.004 0.000 0.713 91 K HN 0.230 nan 8.250 nan 0.000 0.442 92 A N 1.475 124.334 122.820 0.065 0.000 1.877 92 A HA -0.137 4.189 4.320 0.009 0.000 0.216 92 A C 2.385 179.915 177.584 -0.090 0.000 1.186 92 A CA 1.886 53.927 52.037 0.006 0.000 0.620 92 A CB -0.783 18.302 19.000 0.143 0.000 0.822 92 A HN 0.345 nan 8.150 nan 0.000 0.443 93 A N -0.676 122.185 122.820 0.068 0.000 1.883 93 A HA -0.260 4.065 4.320 0.009 0.000 0.217 93 A C 2.129 179.656 177.584 -0.095 0.000 1.186 93 A CA 1.811 53.863 52.037 0.025 0.000 0.624 93 A CB -0.665 18.464 19.000 0.215 0.000 0.822 93 A HN 0.663 nan 8.150 nan 0.000 0.444 94 Q N -1.167 118.542 119.800 -0.151 0.000 2.124 94 Q HA -0.254 4.092 4.340 0.009 0.000 0.202 94 Q C 2.333 178.243 176.000 -0.150 0.000 0.977 94 Q CA 1.698 57.396 55.803 -0.175 0.000 0.850 94 Q CB -0.168 28.429 28.738 -0.235 0.000 0.901 94 Q HN 0.883 nan 8.270 nan 0.000 0.429 95 Q N 0.318 120.028 119.800 -0.150 0.000 2.119 95 Q HA -0.130 4.216 4.340 0.009 0.000 0.201 95 Q C 1.993 177.881 176.000 -0.186 0.000 0.972 95 Q CA 1.079 56.783 55.803 -0.166 0.000 0.847 95 Q CB 0.211 28.861 28.738 -0.146 0.000 0.903 95 Q HN 0.212 nan 8.270 nan 0.000 0.433 96 V N 1.113 120.920 119.914 -0.179 0.000 2.343 96 V HA -0.256 3.870 4.120 0.009 0.000 0.247 96 V C 2.413 178.441 176.094 -0.109 0.000 1.051 96 V CA 1.767 63.983 62.300 -0.139 0.000 1.036 96 V CB -1.054 30.577 31.823 -0.321 0.000 0.654 96 V HN 0.527 nan 8.190 nan 0.000 0.451 97 A N -0.339 122.414 122.820 -0.113 0.000 1.933 97 A HA -0.213 4.113 4.320 0.009 0.000 0.218 97 A C 2.384 179.907 177.584 -0.103 0.000 1.175 97 A CA 2.569 54.554 52.037 -0.088 0.000 0.628 97 A CB -0.785 18.170 19.000 -0.076 0.000 0.814 97 A HN 0.521 nan 8.150 nan 0.000 0.444 98 T N -0.327 114.144 114.554 -0.139 0.000 2.894 98 T HA 0.128 4.483 4.350 0.009 0.000 0.258 98 T C 1.701 176.284 174.700 -0.195 0.000 1.043 98 T CA 1.202 63.215 62.100 -0.144 0.000 1.141 98 T CB -0.168 68.616 68.868 -0.140 0.000 0.873 98 T HN 0.324 nan 8.240 nan 0.000 0.449 99 L N -0.343 120.686 121.223 -0.324 0.000 2.408 99 L HA 0.176 4.521 4.340 0.009 0.000 0.215 99 L C 1.511 178.035 176.870 -0.576 0.000 1.081 99 L CA 0.771 55.306 54.840 -0.508 0.000 0.840 99 L CB -0.015 41.577 42.059 -0.779 0.000 1.002 99 L HN 0.306 nan 8.230 nan 0.000 0.468 100 H N -0.441 118.553 119.070 -0.126 0.000 2.567 100 H HA 0.285 4.847 4.556 0.010 0.000 0.267 100 H C 1.200 176.472 175.328 -0.093 0.000 1.148 100 H CA 0.439 56.414 56.048 -0.121 0.000 1.031 100 H CB 0.743 30.396 29.762 -0.182 0.000 1.691 100 H HN 0.273 nan 8.280 nan 0.000 0.588 101 G N 1.081 109.871 108.800 -0.016 0.000 2.203 101 G HA2 -0.296 3.670 3.960 0.009 0.000 0.263 101 G HA3 -0.296 3.670 3.960 0.009 0.000 0.263 101 G C 1.355 176.250 174.900 -0.008 0.000 1.012 101 G CA 0.750 45.842 45.100 -0.013 0.000 0.749 101 G HN 0.900 nan 8.290 nan 0.000 0.512 102 G N -1.080 107.709 108.800 -0.018 0.000 2.184 102 G HA2 -0.311 3.654 3.960 0.009 0.000 0.264 102 G HA3 -0.311 3.654 3.960 0.009 0.000 0.264 102 G C 0.321 175.217 174.900 -0.006 0.000 0.975 102 G CA 1.402 46.488 45.100 -0.025 0.000 0.642 102 G HN 1.309 nan 8.290 nan 0.000 0.536 103 K N 0.253 120.660 120.400 0.012 0.000 2.264 103 K HA 0.519 4.845 4.320 0.009 0.000 0.277 103 K C -0.119 176.491 176.600 0.016 0.000 1.067 103 K CA -1.110 55.198 56.287 0.035 0.000 0.900 103 K CB 0.135 32.655 32.500 0.034 0.000 1.124 103 K HN 0.013 nan 8.250 nan 0.000 0.469 104 F N 7.293 127.202 119.950 -0.069 0.000 2.602 104 F HA 0.036 4.568 4.527 0.009 0.000 0.385 104 F C -1.671 174.033 175.800 -0.160 0.000 1.063 104 F CA -1.258 56.667 58.000 -0.125 0.000 1.233 104 F CB 0.403 39.369 39.000 -0.056 0.000 1.067 104 F HN 0.503 nan 8.300 nan 0.000 0.564 105 P HA 0.023 nan 4.420 nan 0.000 0.271 105 P C -0.784 176.488 177.300 -0.048 0.000 1.218 105 P CA 0.089 62.973 63.100 -0.360 0.000 0.780 105 P CB 0.737 31.967 31.700 -0.784 0.000 0.901 106 E N -0.169 120.016 120.200 -0.024 0.000 2.538 106 E HA 0.078 4.434 4.350 0.009 0.000 0.207 106 E C 0.159 176.800 176.600 0.068 0.000 1.002 106 E CA 0.060 56.497 56.400 0.061 0.000 0.952 106 E CB 0.507 30.249 29.700 0.070 0.000 1.031 106 E HN 0.551 nan 8.360 nan 0.000 0.476 107 T N -2.725 111.836 114.554 0.012 0.000 2.888 107 T HA 0.262 4.618 4.350 0.009 0.000 0.284 107 T C 0.524 175.237 174.700 0.020 0.000 1.017 107 T CA -0.807 61.330 62.100 0.062 0.000 1.022 107 T CB 1.467 70.359 68.868 0.040 0.000 1.013 107 T HN -0.061 nan 8.240 nan 0.000 0.465 108 F N 1.877 121.774 119.950 -0.088 0.000 2.069 108 F HA -0.066 4.467 4.527 0.009 0.000 0.298 108 F C 2.181 177.871 175.800 -0.184 0.000 1.113 108 F CA 1.850 59.696 58.000 -0.256 0.000 1.214 108 F CB -0.192 38.533 39.000 -0.457 0.000 0.978 108 F HN 0.720 nan 8.300 nan 0.000 0.474 109 E N 0.119 120.374 120.200 0.090 0.000 2.077 109 E HA -0.216 4.140 4.350 0.009 0.000 0.193 109 E C 1.969 178.504 176.600 -0.108 0.000 0.989 109 E CA 1.644 58.052 56.400 0.014 0.000 0.800 109 E CB -0.294 29.438 29.700 0.054 0.000 0.746 109 E HN 0.420 nan 8.360 nan 0.000 0.452 110 E N -0.205 119.921 120.200 -0.124 0.000 2.106 110 E HA -0.103 4.252 4.350 0.009 0.000 0.192 110 E C 1.988 178.421 176.600 -0.277 0.000 0.984 110 E CA 0.673 56.966 56.400 -0.178 0.000 0.806 110 E CB -0.046 29.494 29.700 -0.267 0.000 0.750 110 E HN 0.059 nan 8.360 nan 0.000 0.458 111 V N 0.749 120.470 119.914 -0.321 0.000 2.270 111 V HA -0.243 3.882 4.120 0.009 0.000 0.245 111 V C 2.203 178.101 176.094 -0.327 0.000 1.043 111 V CA 1.819 63.922 62.300 -0.328 0.000 1.014 111 V CB -0.830 30.839 31.823 -0.257 0.000 0.645 111 V HN 0.350 nan 8.190 nan 0.000 0.447 112 A N -0.117 122.431 122.820 -0.453 0.000 2.070 112 A HA -0.009 4.317 4.320 0.009 0.000 0.220 112 A C 2.245 179.710 177.584 -0.198 0.000 1.159 112 A CA 1.697 53.502 52.037 -0.386 0.000 0.656 112 A CB -0.548 18.138 19.000 -0.524 0.000 0.800 112 A HN 0.585 nan 8.150 nan 0.000 0.453 113 A N -0.692 122.027 122.820 -0.167 0.000 2.167 113 A HA 0.365 4.690 4.320 0.009 0.000 0.214 113 A C 0.916 178.445 177.584 -0.093 0.000 1.151 113 A CA -0.087 51.889 52.037 -0.101 0.000 0.735 113 A CB -0.378 18.577 19.000 -0.074 0.000 0.802 113 A HN 0.446 nan 8.150 nan 0.000 0.467 114 L N 0.947 122.095 121.223 -0.125 0.000 2.456 114 L HA 0.198 4.543 4.340 0.009 0.000 0.272 114 L C -2.191 174.662 176.870 -0.029 0.000 1.189 114 L CA -1.903 52.874 54.840 -0.105 0.000 0.846 114 L CB 0.179 42.130 42.059 -0.181 0.000 1.111 114 L HN 0.030 nan 8.230 nan 0.000 0.475 115 P HA 0.003 nan 4.420 nan 0.000 0.264 115 P C 0.757 178.111 177.300 0.090 0.000 1.183 115 P CA 0.759 63.879 63.100 0.032 0.000 0.763 115 P CB 0.649 32.368 31.700 0.031 0.000 0.807 116 G N 1.224 110.067 108.800 0.071 0.000 2.179 116 G HA2 -0.201 3.764 3.960 0.009 0.000 0.260 116 G HA3 -0.201 3.764 3.960 0.009 0.000 0.260 116 G C -0.097 174.871 174.900 0.114 0.000 0.977 116 G CA -0.042 45.112 45.100 0.090 0.000 0.641 116 G HN 0.543 nan 8.290 nan 0.000 0.533 117 V N 1.131 121.105 119.914 0.100 0.000 2.378 117 V HA 0.759 4.885 4.120 0.009 0.000 0.288 117 V C 0.993 177.098 176.094 0.017 0.000 1.016 117 V CA -0.023 62.331 62.300 0.090 0.000 0.840 117 V CB 1.129 33.007 31.823 0.092 0.000 0.994 117 V HN 0.670 nan 8.190 nan 0.000 0.431 118 G N 3.185 112.003 108.800 0.030 0.000 2.583 118 G HA2 0.371 4.336 3.960 0.009 0.000 0.280 118 G HA3 0.371 4.336 3.960 0.009 0.000 0.280 118 G C 0.702 175.608 174.900 0.011 0.000 1.376 118 G CA -0.413 44.702 45.100 0.025 0.000 1.043 118 G HN 0.650 nan 8.290 nan 0.000 0.538 119 R N -1.011 119.536 120.500 0.078 0.000 2.081 119 R HA -0.095 4.251 4.340 0.009 0.000 0.235 119 R C 2.540 179.000 176.300 0.266 0.000 1.131 119 R CA 2.171 58.353 56.100 0.136 0.000 0.960 119 R CB -0.584 29.750 30.300 0.057 0.000 0.856 119 R HN 0.444 nan 8.270 nan 0.000 0.436 120 S N -0.738 115.201 115.700 0.399 0.000 2.355 120 S HA -0.099 4.377 4.470 0.009 0.000 0.222 120 S C 1.734 176.470 174.600 0.226 0.000 1.031 120 S CA 1.788 60.252 58.200 0.440 0.000 0.993 120 S CB -0.266 63.123 63.200 0.316 0.000 0.859 120 S HN 0.535 nan 8.310 nan 0.000 0.453 121 T N 2.080 116.713 114.554 0.131 0.000 2.788 121 T HA -0.010 4.345 4.350 0.009 0.000 0.268 121 T C 2.016 176.748 174.700 0.053 0.000 1.044 121 T CA 1.277 63.430 62.100 0.088 0.000 1.139 121 T CB -0.629 68.291 68.868 0.087 0.000 0.867 121 T HN 0.498 nan 8.240 nan 0.000 0.454 122 A N 1.407 124.186 122.820 -0.068 0.000 1.877 122 A HA 0.096 4.421 4.320 0.009 0.000 0.216 122 A C 2.642 180.140 177.584 -0.143 0.000 1.186 122 A CA 1.859 53.722 52.037 -0.290 0.000 0.620 122 A CB -1.339 17.137 19.000 -0.874 0.000 0.822 122 A HN 0.514 nan 8.150 nan 0.000 0.443 123 G N -0.842 108.022 108.800 0.107 0.000 2.422 123 G HA2 0.079 4.044 3.960 0.009 0.000 0.218 123 G HA3 0.079 4.044 3.960 0.009 0.000 0.218 123 G C 1.665 176.742 174.900 0.296 0.000 1.140 123 G CA 1.312 46.599 45.100 0.313 0.000 0.775 123 G HN 0.769 nan 8.290 nan 0.000 0.545 124 A N 0.867 123.811 122.820 0.208 0.000 1.873 124 A HA 0.071 4.396 4.320 0.009 0.000 0.215 124 A C 2.367 180.038 177.584 0.146 0.000 1.186 124 A CA 1.179 53.317 52.037 0.167 0.000 0.616 124 A CB -0.347 18.718 19.000 0.109 0.000 0.823 124 A HN 0.350 nan 8.150 nan 0.000 0.442 125 I N -0.335 120.306 120.570 0.118 0.000 2.163 125 I HA -0.273 3.902 4.170 0.009 0.000 0.243 125 I C 2.334 178.528 176.117 0.128 0.000 1.085 125 I CA 1.330 62.689 61.300 0.098 0.000 1.347 125 I CB -0.256 37.794 38.000 0.085 0.000 1.044 125 I HN 0.283 nan 8.210 nan 0.000 0.408 126 L N -0.125 121.206 121.223 0.179 0.000 2.179 126 L HA -0.097 4.248 4.340 0.009 0.000 0.208 126 L C 2.766 179.809 176.870 0.287 0.000 1.096 126 L CA 1.173 56.162 54.840 0.249 0.000 0.779 126 L CB -0.582 41.689 42.059 0.353 0.000 0.922 126 L HN 0.338 nan 8.230 nan 0.000 0.443 127 S N 0.378 116.276 115.700 0.331 0.000 2.355 127 S HA -0.119 4.357 4.470 0.009 0.000 0.222 127 S C 1.930 176.645 174.600 0.191 0.000 1.031 127 S CA 0.818 59.182 58.200 0.274 0.000 0.993 127 S CB -0.657 62.726 63.200 0.306 0.000 0.859 127 S HN 0.338 nan 8.310 nan 0.000 0.453 128 L N 2.011 123.335 121.223 0.168 0.000 2.156 128 L HA 0.021 4.366 4.340 0.009 0.000 0.208 128 L C 2.958 179.905 176.870 0.128 0.000 1.095 128 L CA 1.276 56.197 54.840 0.135 0.000 0.770 128 L CB -0.580 41.553 42.059 0.124 0.000 0.914 128 L HN 0.588 nan 8.230 nan 0.000 0.439 129 S N -1.151 114.625 115.700 0.126 0.000 2.470 129 S HA 0.121 4.596 4.470 0.009 0.000 0.222 129 S C 1.506 176.173 174.600 0.111 0.000 1.024 129 S CA 0.067 58.335 58.200 0.113 0.000 0.931 129 S CB 0.123 63.380 63.200 0.096 0.000 0.791 129 S HN 0.357 nan 8.310 nan 0.000 0.513 130 L N 0.338 121.633 121.223 0.121 0.000 3.086 130 L HA 0.460 4.805 4.340 0.009 0.000 0.274 130 L C 1.384 178.314 176.870 0.099 0.000 1.184 130 L CA 0.218 55.121 54.840 0.105 0.000 1.002 130 L CB 0.537 42.659 42.059 0.106 0.000 1.383 130 L HN 0.489 nan 8.230 nan 0.000 0.582 131 G N 1.166 110.039 108.800 0.122 0.000 2.160 131 G HA2 -0.276 3.690 3.960 0.009 0.000 0.251 131 G HA3 -0.276 3.690 3.960 0.009 0.000 0.251 131 G C 0.238 175.211 174.900 0.121 0.000 1.008 131 G CA 0.121 45.301 45.100 0.132 0.000 0.724 131 G HN 0.313 nan 8.290 nan 0.000 0.514 132 K N -0.304 120.146 120.400 0.084 0.000 2.237 132 K HA 0.283 4.608 4.320 0.009 0.000 0.270 132 K C 0.369 176.892 176.600 -0.130 0.000 1.015 132 K CA -0.451 55.766 56.287 -0.117 0.000 0.949 132 K CB 0.332 32.854 32.500 0.036 0.000 0.976 132 K HN 0.566 nan 8.250 nan 0.000 0.472 133 H N 2.149 120.948 119.070 -0.450 0.000 2.983 133 H HA 0.089 4.652 4.556 0.011 0.000 0.222 133 H C -0.863 174.185 175.328 -0.467 0.000 1.828 133 H CA -0.605 55.221 56.048 -0.370 0.000 1.309 133 H CB -0.457 29.116 29.762 -0.315 0.000 1.644 133 H HN 0.190 nan 8.280 nan 0.000 0.561 134 F N 2.393 122.446 119.950 0.172 0.000 2.443 134 F HA 0.311 4.843 4.527 0.009 0.000 0.335 134 F C -1.973 173.944 175.800 0.194 0.000 1.104 134 F CA -3.181 54.904 58.000 0.141 0.000 1.013 134 F CB 1.274 40.392 39.000 0.197 0.000 1.136 134 F HN 0.158 nan 8.300 nan 0.000 0.470 135 P HA 0.495 nan 4.420 nan 0.000 0.278 135 P C -0.855 176.753 177.300 0.514 0.000 1.258 135 P CA -0.279 63.063 63.100 0.403 0.000 0.811 135 P CB 1.774 33.703 31.700 0.383 0.000 1.063 136 I N -2.581 118.214 120.570 0.376 0.000 3.108 136 I HA 0.716 4.891 4.170 0.009 0.000 0.312 136 I C -0.979 175.098 176.117 -0.067 0.000 1.095 136 I CA -1.436 60.027 61.300 0.272 0.000 1.000 136 I CB 2.314 40.425 38.000 0.185 0.000 1.229 136 I HN 0.114 nan 8.210 nan 0.000 0.454 137 L N 3.401 124.473 121.223 -0.253 0.000 2.367 137 L HA 0.348 4.694 4.340 0.009 0.000 0.263 137 L C -1.016 175.674 176.870 -0.301 0.000 1.533 137 L CA -0.044 54.475 54.840 -0.536 0.000 0.761 137 L CB 0.129 41.316 42.059 -1.453 0.000 0.943 137 L HN 0.882 nan 8.230 nan 0.000 0.526 138 D N -0.302 120.008 120.400 -0.150 0.000 2.478 138 D HA 0.332 4.977 4.640 0.009 0.000 0.274 138 D C 1.302 177.538 176.300 -0.107 0.000 1.234 138 D CA 0.070 54.010 54.000 -0.100 0.000 1.069 138 D CB 0.374 41.138 40.800 -0.060 0.000 1.113 138 D HN 0.151 nan 8.370 nan 0.000 0.571 139 G N -0.849 107.905 108.800 -0.077 0.000 2.432 139 G HA2 -0.292 3.674 3.960 0.009 0.000 0.219 139 G HA3 -0.292 3.674 3.960 0.009 0.000 0.219 139 G C 1.271 176.141 174.900 -0.051 0.000 1.135 139 G CA 0.780 45.844 45.100 -0.060 0.000 0.767 139 G HN 0.620 nan 8.290 nan 0.000 0.550 140 N N -0.016 118.654 118.700 -0.051 0.000 2.058 140 N HA -0.090 4.656 4.740 0.009 0.000 0.191 140 N C 2.164 177.644 175.510 -0.050 0.000 1.037 140 N CA 1.260 54.282 53.050 -0.045 0.000 0.848 140 N CB -0.179 38.283 38.487 -0.042 0.000 1.021 140 N HN 0.161 nan 8.380 nan 0.000 0.422 141 V N 1.427 121.302 119.914 -0.065 0.000 2.343 141 V HA -0.234 3.892 4.120 0.009 0.000 0.247 141 V C 2.047 178.102 176.094 -0.064 0.000 1.051 141 V CA 1.615 63.876 62.300 -0.066 0.000 1.036 141 V CB -0.464 31.305 31.823 -0.091 0.000 0.654 141 V HN 0.274 nan 8.190 nan 0.000 0.451 142 K N -0.244 120.099 120.400 -0.095 0.000 2.063 142 K HA -0.228 4.097 4.320 0.009 0.000 0.208 142 K C 2.419 179.010 176.600 -0.015 0.000 1.048 142 K CA 1.813 58.048 56.287 -0.086 0.000 0.928 142 K CB -0.249 32.191 32.500 -0.100 0.000 0.713 142 K HN 0.324 nan 8.250 nan 0.000 0.442 143 R N 0.742 121.240 120.500 -0.002 0.000 2.075 143 R HA -0.098 4.248 4.340 0.009 0.000 0.232 143 R C 2.079 178.403 176.300 0.041 0.000 1.126 143 R CA 1.074 57.197 56.100 0.038 0.000 0.963 143 R CB -0.106 30.210 30.300 0.028 0.000 0.858 143 R HN -0.029 nan 8.270 nan 0.000 0.435 144 V N 1.518 121.441 119.914 0.016 0.000 2.261 144 V HA -0.266 3.860 4.120 0.009 0.000 0.246 144 V C 2.383 178.532 176.094 0.092 0.000 1.047 144 V CA 1.790 64.107 62.300 0.028 0.000 1.015 144 V CB -0.429 31.402 31.823 0.013 0.000 0.642 144 V HN 0.348 nan 8.190 nan 0.000 0.446 145 L N -0.046 121.245 121.223 0.114 0.000 2.093 145 L HA -0.104 4.241 4.340 0.009 0.000 0.208 145 L C 2.687 179.655 176.870 0.163 0.000 1.085 145 L CA 1.402 56.360 54.840 0.197 0.000 0.755 145 L CB -0.758 41.359 42.059 0.097 0.000 0.904 145 L HN 0.365 nan 8.230 nan 0.000 0.435 146 A N 0.125 122.993 122.820 0.081 0.000 1.930 146 A HA -0.164 4.162 4.320 0.009 0.000 0.217 146 A C 2.379 179.940 177.584 -0.038 0.000 1.175 146 A CA 1.210 53.282 52.037 0.057 0.000 0.627 146 A CB -0.332 18.737 19.000 0.116 0.000 0.815 146 A HN 0.302 nan 8.150 nan 0.000 0.443 147 R N -1.473 119.044 120.500 0.029 0.000 2.062 147 R HA -0.095 4.251 4.340 0.009 0.000 0.229 147 R C 2.326 178.534 176.300 -0.153 0.000 1.128 147 R CA 1.349 57.445 56.100 -0.007 0.000 0.960 147 R CB -0.876 29.500 30.300 0.128 0.000 0.855 147 R HN 0.585 nan 8.270 nan 0.000 0.432 148 C N -0.015 119.210 119.300 -0.125 0.000 2.413 148 C HA -0.129 4.336 4.460 0.009 0.000 0.276 148 C C 1.715 176.404 174.990 -0.502 0.000 1.248 148 C CA 0.736 59.574 59.018 -0.301 0.000 1.742 148 C CB -0.619 26.917 27.740 -0.340 0.000 2.017 148 C HN 0.466 nan 8.230 nan 0.000 0.481 149 Y N 0.227 120.460 120.300 -0.111 0.000 2.485 149 Y HA 0.461 5.018 4.550 0.011 0.000 0.260 149 Y C 1.363 177.110 175.900 -0.255 0.000 1.173 149 Y CA 0.562 58.581 58.100 -0.134 0.000 1.252 149 Y CB -0.613 37.791 38.460 -0.093 0.000 1.123 149 Y HN 0.292 nan 8.280 nan 0.000 0.524 150 A N -0.068 122.473 122.820 -0.464 0.000 2.687 150 A HA -0.185 4.140 4.320 0.009 0.000 0.299 150 A C -0.213 177.138 177.584 -0.387 0.000 1.497 150 A CA 0.559 52.035 52.037 -0.934 0.000 0.751 150 A CB -2.318 16.421 19.000 -0.435 0.000 1.048 150 A HN 0.095 nan 8.150 nan 0.000 0.464 151 V N 1.466 121.261 119.914 -0.198 0.000 2.338 151 V HA 0.188 4.314 4.120 0.009 0.000 0.255 151 V C 1.555 177.813 176.094 0.273 0.000 1.082 151 V CA 0.723 63.060 62.300 0.061 0.000 0.951 151 V CB 0.738 32.590 31.823 0.048 0.000 1.102 151 V HN 0.680 nan 8.190 nan 0.000 0.489 152 S N 3.187 119.081 115.700 0.324 0.000 2.428 152 S HA 0.026 4.502 4.470 0.009 0.000 0.230 152 S C 1.360 176.079 174.600 0.200 0.000 1.014 152 S CA 0.680 59.076 58.200 0.326 0.000 0.957 152 S CB 0.075 63.410 63.200 0.225 0.000 0.784 152 S HN 0.884 nan 8.310 nan 0.000 0.499 153 G N 0.192 109.096 108.800 0.174 0.000 2.599 153 G HA2 0.297 4.262 3.960 0.009 0.000 0.264 153 G HA3 0.297 4.262 3.960 0.009 0.000 0.264 153 G C -1.005 174.029 174.900 0.223 0.000 1.200 153 G CA -0.718 44.484 45.100 0.169 0.000 0.896 153 G HN 0.396 nan 8.290 nan 0.000 0.536 154 W N 2.019 123.341 121.300 0.038 0.000 2.345 154 W HA 0.493 5.158 4.660 0.008 0.000 0.308 154 W C -1.966 174.570 176.519 0.029 0.000 1.273 154 W CA -2.719 54.644 57.345 0.031 0.000 1.243 154 W CB 1.330 30.803 29.460 0.023 0.000 1.260 154 W HN 0.327 nan 8.180 nan 0.000 0.509 155 P HA -0.060 nan 4.420 nan 0.000 0.231 155 P C 1.531 178.386 177.300 -0.742 0.000 1.158 155 P CA 1.550 64.412 63.100 -0.397 0.000 0.763 155 P CB 0.125 31.677 31.700 -0.246 0.000 0.805 156 G N -0.391 107.373 108.800 -1.727 0.000 2.679 156 G HA2 -0.159 3.807 3.960 0.009 0.000 0.212 156 G HA3 -0.159 3.807 3.960 0.009 0.000 0.212 156 G C 0.544 174.791 174.900 -1.089 0.000 1.137 156 G CA 0.016 43.906 45.100 -2.017 0.000 0.787 156 G HN 0.295 nan 8.290 nan 0.000 0.534 157 K N 0.235 120.275 120.400 -0.601 0.000 2.172 157 K HA 0.357 4.682 4.320 0.009 0.000 0.276 157 K C 1.313 177.841 176.600 -0.120 0.000 1.013 157 K CA -0.699 55.495 56.287 -0.154 0.000 0.913 157 K CB 1.293 33.822 32.500 0.049 0.000 1.055 157 K HN -0.159 nan 8.250 nan 0.000 0.461 158 K N 2.996 123.362 120.400 -0.056 0.000 2.063 158 K HA -0.160 4.166 4.320 0.009 0.000 0.208 158 K C 0.935 177.535 176.600 -0.001 0.000 1.048 158 K CA 1.858 58.130 56.287 -0.024 0.000 0.928 158 K CB 0.091 32.590 32.500 -0.001 0.000 0.713 158 K HN 0.745 nan 8.250 nan 0.000 0.442 159 E N -0.451 119.752 120.200 0.006 0.000 2.150 159 E HA -0.113 4.243 4.350 0.009 0.000 0.193 159 E C 1.877 178.485 176.600 0.013 0.000 0.985 159 E CA 1.181 57.591 56.400 0.017 0.000 0.814 159 E CB 0.065 29.779 29.700 0.023 0.000 0.752 159 E HN 0.078 nan 8.360 nan 0.000 0.466 160 V N 1.423 121.335 119.914 -0.003 0.000 2.379 160 V HA -0.214 3.912 4.120 0.009 0.000 0.245 160 V C 2.375 178.450 176.094 -0.032 0.000 1.044 160 V CA 1.785 64.079 62.300 -0.010 0.000 1.036 160 V CB -0.402 31.413 31.823 -0.014 0.000 0.664 160 V HN 0.258 nan 8.190 nan 0.000 0.453 161 E N 0.730 120.901 120.200 -0.049 0.000 2.085 161 E HA -0.264 4.091 4.350 0.009 0.000 0.194 161 E C 1.983 178.640 176.600 0.094 0.000 0.994 161 E CA 1.902 58.284 56.400 -0.030 0.000 0.801 161 E CB -0.196 29.503 29.700 -0.003 0.000 0.743 161 E HN 0.744 nan 8.360 nan 0.000 0.453 162 N N -0.085 118.681 118.700 0.111 0.000 2.188 162 N HA -0.186 4.559 4.740 0.009 0.000 0.184 162 N C 1.842 177.417 175.510 0.108 0.000 1.018 162 N CA 1.099 54.240 53.050 0.153 0.000 0.858 162 N CB -0.064 38.470 38.487 0.079 0.000 0.989 162 N HN -0.007 nan 8.380 nan 0.000 0.426 163 K N 1.699 122.123 120.400 0.041 0.000 2.057 163 K HA -0.049 4.277 4.320 0.009 0.000 0.207 163 K C 1.721 178.307 176.600 -0.024 0.000 1.049 163 K CA 1.015 57.304 56.287 0.003 0.000 0.931 163 K CB -0.273 32.221 32.500 -0.009 0.000 0.714 163 K HN 0.111 nan 8.250 nan 0.000 0.440 164 L N -0.999 120.198 121.223 -0.043 0.000 2.046 164 L HA -0.132 4.214 4.340 0.009 0.000 0.208 164 L C 2.217 179.023 176.870 -0.106 0.000 1.077 164 L CA 1.431 56.202 54.840 -0.115 0.000 0.747 164 L CB -0.453 41.497 42.059 -0.181 0.000 0.896 164 L HN 0.310 nan 8.230 nan 0.000 0.432 165 W N -0.605 120.666 121.300 -0.047 0.000 2.363 165 W HA -0.225 4.440 4.660 0.009 0.000 0.296 165 W C 3.093 179.575 176.519 -0.061 0.000 1.212 165 W CA 1.343 58.666 57.345 -0.038 0.000 1.260 165 W CB -0.220 29.224 29.460 -0.028 0.000 1.131 165 W HN 0.074 nan 8.180 nan 0.000 0.530 166 S N 0.329 116.124 115.700 0.158 0.000 2.368 166 S HA -0.173 4.303 4.470 0.009 0.000 0.224 166 S C 1.807 176.372 174.600 -0.058 0.000 1.029 166 S CA 1.383 59.605 58.200 0.037 0.000 0.988 166 S CB -0.461 62.735 63.200 -0.007 0.000 0.838 166 S HN 0.202 nan 8.310 nan 0.000 0.462 167 L N 0.899 122.041 121.223 -0.134 0.000 2.046 167 L HA -0.072 4.274 4.340 0.009 0.000 0.208 167 L C 2.908 179.650 176.870 -0.213 0.000 1.077 167 L CA 1.528 56.193 54.840 -0.292 0.000 0.747 167 L CB -0.776 41.041 42.059 -0.404 0.000 0.896 167 L HN 0.368 nan 8.230 nan 0.000 0.432 168 S N -0.351 115.296 115.700 -0.089 0.000 2.356 168 S HA -0.276 4.199 4.470 0.009 0.000 0.223 168 S C 1.980 176.602 174.600 0.037 0.000 1.032 168 S CA 1.816 60.013 58.200 -0.004 0.000 1.005 168 S CB -0.168 63.053 63.200 0.035 0.000 0.867 168 S HN 0.465 nan 8.310 nan 0.000 0.449 169 E N 0.165 120.411 120.200 0.076 0.000 2.085 169 E HA -0.235 4.120 4.350 0.009 0.000 0.194 169 E C 2.223 178.791 176.600 -0.054 0.000 0.994 169 E CA 1.458 57.884 56.400 0.043 0.000 0.801 169 E CB -0.189 29.540 29.700 0.048 0.000 0.743 169 E HN 0.656 nan 8.360 nan 0.000 0.453 170 Q N -0.306 119.432 119.800 -0.103 0.000 2.124 170 Q HA -0.141 4.204 4.340 0.009 0.000 0.202 170 Q C 2.330 178.220 176.000 -0.184 0.000 0.977 170 Q CA 1.868 57.583 55.803 -0.147 0.000 0.850 170 Q CB 0.110 28.732 28.738 -0.194 0.000 0.901 170 Q HN 0.412 nan 8.270 nan 0.000 0.429 171 V N -3.311 116.462 119.914 -0.234 0.000 3.506 171 V HA 0.106 4.231 4.120 0.009 0.000 0.263 171 V C 0.783 176.629 176.094 -0.413 0.000 1.203 171 V CA 0.074 62.201 62.300 -0.288 0.000 1.133 171 V CB 0.192 31.700 31.823 -0.525 0.000 0.802 171 V HN -0.027 nan 8.190 nan 0.000 0.459 172 T N 5.394 119.751 114.554 -0.329 0.000 2.779 172 T HA 0.393 4.748 4.350 0.009 0.000 0.296 172 T C -1.981 172.471 174.700 -0.413 0.000 0.938 172 T CA -0.339 61.477 62.100 -0.474 0.000 1.119 172 T CB 1.154 69.995 68.868 -0.044 0.000 0.891 172 T HN 0.510 nan 8.240 nan 0.000 0.526 173 P HA 0.424 nan 4.420 nan 0.000 0.279 173 P C 0.306 177.449 177.300 -0.263 0.000 1.276 173 P CA -0.575 62.332 63.100 -0.321 0.000 0.801 173 P CB 1.006 32.534 31.700 -0.287 0.000 1.127 174 A N 0.562 123.183 122.820 -0.332 0.000 1.887 174 A HA 0.116 4.441 4.320 0.009 0.000 0.210 174 A C 0.899 178.262 177.584 -0.368 0.000 1.221 174 A CA 0.697 52.366 52.037 -0.613 0.000 0.635 174 A CB -0.919 17.443 19.000 -1.063 0.000 0.881 174 A HN 0.374 nan 8.150 nan 0.000 0.456 175 V N 0.935 120.702 119.914 -0.245 0.000 2.529 175 V HA 0.417 4.542 4.120 0.009 0.000 0.292 175 V C 1.517 177.585 176.094 -0.043 0.000 1.028 175 V CA 1.054 63.291 62.300 -0.104 0.000 1.074 175 V CB -0.191 31.589 31.823 -0.072 0.000 0.958 175 V HN 1.242 nan 8.190 nan 0.000 0.481 176 G N 3.661 112.471 108.800 0.016 0.000 2.153 176 G HA2 -0.244 3.722 3.960 0.009 0.000 0.252 176 G HA3 -0.244 3.722 3.960 0.009 0.000 0.252 176 G C 0.733 175.691 174.900 0.097 0.000 0.994 176 G CA 0.483 45.623 45.100 0.067 0.000 0.698 176 G HN 0.930 nan 8.290 nan 0.000 0.521 177 V N 1.054 121.016 119.914 0.080 0.000 2.392 177 V HA -0.186 3.940 4.120 0.009 0.000 0.249 177 V C 2.873 179.072 176.094 0.175 0.000 1.059 177 V CA 3.069 65.452 62.300 0.138 0.000 1.051 177 V CB 0.016 31.914 31.823 0.125 0.000 0.658 177 V HN 0.763 nan 8.190 nan 0.000 0.455 178 E N 0.531 120.811 120.200 0.133 0.000 2.106 178 E HA -0.279 4.077 4.350 0.009 0.000 0.192 178 E C 2.166 178.782 176.600 0.027 0.000 0.984 178 E CA 1.586 58.049 56.400 0.105 0.000 0.806 178 E CB -0.573 29.191 29.700 0.106 0.000 0.750 178 E HN 0.632 nan 8.360 nan 0.000 0.458 179 R N -0.413 120.092 120.500 0.009 0.000 2.073 179 R HA 0.023 4.369 4.340 0.009 0.000 0.229 179 R C 2.400 178.536 176.300 -0.272 0.000 1.120 179 R CA 1.379 57.351 56.100 -0.212 0.000 0.967 179 R CB -0.587 29.716 30.300 0.004 0.000 0.862 179 R HN 0.173 nan 8.270 nan 0.000 0.436 180 F N 2.188 122.068 119.950 -0.116 0.000 2.102 180 F HA -0.198 4.333 4.527 0.006 0.000 0.298 180 F C 1.669 177.453 175.800 -0.027 0.000 1.105 180 F CA 1.575 59.556 58.000 -0.032 0.000 1.239 180 F CB -0.124 38.904 39.000 0.046 0.000 0.991 180 F HN -0.054 nan 8.300 nan 0.000 0.474 181 N N 0.182 118.947 118.700 0.109 0.000 2.270 181 N HA -0.163 4.583 4.740 0.009 0.000 0.181 181 N C 1.761 177.220 175.510 -0.084 0.000 1.016 181 N CA 1.146 54.211 53.050 0.026 0.000 0.870 181 N CB -0.558 38.027 38.487 0.164 0.000 0.979 181 N HN 0.380 nan 8.380 nan 0.000 0.431 182 Q N 0.887 120.610 119.800 -0.129 0.000 2.079 182 Q HA 0.104 4.449 4.340 0.009 0.000 0.200 182 Q C 1.818 177.740 176.000 -0.130 0.000 0.974 182 Q CA 1.656 57.388 55.803 -0.118 0.000 0.840 182 Q CB -0.455 28.195 28.738 -0.147 0.000 0.898 182 Q HN 0.316 nan 8.270 nan 0.000 0.430 183 A N 0.099 122.721 122.820 -0.331 0.000 1.902 183 A HA -0.178 4.147 4.320 0.009 0.000 0.217 183 A C 2.015 179.592 177.584 -0.011 0.000 1.181 183 A CA 1.767 53.811 52.037 0.011 0.000 0.623 183 A CB -0.542 18.480 19.000 0.036 0.000 0.818 183 A HN 0.430 nan 8.150 nan 0.000 0.443 184 M N -0.920 118.521 119.600 -0.265 0.000 2.117 184 M HA -0.105 4.381 4.480 0.009 0.000 0.262 184 M C 2.313 178.547 176.300 -0.112 0.000 1.065 184 M CA 1.533 56.678 55.300 -0.258 0.000 1.114 184 M CB -1.157 31.229 32.600 -0.357 0.000 1.361 184 M HN 0.471 nan 8.290 nan 0.000 0.408 185 M N -0.291 119.273 119.600 -0.060 0.000 2.132 185 M HA -0.203 4.283 4.480 0.009 0.000 0.263 185 M C 1.483 177.803 176.300 0.033 0.000 1.065 185 M CA 1.336 56.628 55.300 -0.013 0.000 1.122 185 M CB -0.704 31.900 32.600 0.006 0.000 1.365 185 M HN 0.151 nan 8.290 nan 0.000 0.411 186 D N 0.806 121.271 120.400 0.109 0.000 2.117 186 D HA -0.092 4.554 4.640 0.009 0.000 0.197 186 D C 2.094 178.485 176.300 0.152 0.000 0.987 186 D CA 1.122 55.241 54.000 0.198 0.000 0.829 186 D CB -0.351 40.676 40.800 0.378 0.000 0.961 186 D HN 0.314 nan 8.370 nan 0.000 0.460 187 L N 0.552 121.795 121.223 0.034 0.000 2.012 187 L HA -0.113 4.232 4.340 0.009 0.000 0.210 187 L C 2.534 179.326 176.870 -0.131 0.000 1.073 187 L CA 1.566 56.288 54.840 -0.196 0.000 0.748 187 L CB -0.739 41.076 42.059 -0.407 0.000 0.891 187 L HN 0.119 nan 8.230 nan 0.000 0.431 188 G N -0.980 107.765 108.800 -0.091 0.000 2.432 188 G HA2 -0.195 3.771 3.960 0.009 0.000 0.219 188 G HA3 -0.195 3.771 3.960 0.009 0.000 0.219 188 G C 1.641 176.513 174.900 -0.047 0.000 1.135 188 G CA 0.812 45.870 45.100 -0.069 0.000 0.767 188 G HN 0.497 nan 8.290 nan 0.000 0.550 189 A N -0.193 122.617 122.820 -0.018 0.000 1.943 189 A HA 0.330 4.656 4.320 0.009 0.000 0.213 189 A C 2.261 179.841 177.584 -0.006 0.000 1.181 189 A CA 1.285 53.319 52.037 -0.005 0.000 0.653 189 A CB -0.030 18.983 19.000 0.022 0.000 0.833 189 A HN 0.287 nan 8.150 nan 0.000 0.451 190 M N -1.389 118.215 119.600 0.008 0.000 2.571 190 M HA 0.292 4.778 4.480 0.009 0.000 0.259 190 M C 1.204 177.486 176.300 -0.029 0.000 1.205 190 M CA 0.701 56.008 55.300 0.012 0.000 1.138 190 M CB -0.022 32.625 32.600 0.078 0.000 1.329 190 M HN 0.251 nan 8.290 nan 0.000 0.503 191 I N -0.827 119.700 120.570 -0.071 0.000 3.534 191 I HA 0.068 4.244 4.170 0.009 0.000 0.251 191 I C 1.070 177.085 176.117 -0.171 0.000 1.136 191 I CA 0.461 61.682 61.300 -0.131 0.000 1.475 191 I CB -0.561 37.319 38.000 -0.200 0.000 1.526 191 I HN 0.148 nan 8.210 nan 0.000 0.454 192 C N 5.024 124.221 119.300 -0.171 0.000 2.861 192 C HA 0.323 4.788 4.460 0.009 0.000 0.542 192 C C 1.322 176.229 174.990 -0.138 0.000 1.074 192 C CA -0.343 58.576 59.018 -0.166 0.000 1.232 192 C CB -2.354 25.302 27.740 -0.140 0.000 1.433 192 C HN 0.502 nan 8.230 nan 0.000 0.606 193 T N 0.365 114.817 114.554 -0.170 0.000 2.828 193 T HA 0.233 4.588 4.350 0.009 0.000 0.290 193 T C 1.339 175.959 174.700 -0.134 0.000 1.019 193 T CA -0.487 61.531 62.100 -0.136 0.000 1.031 193 T CB 0.732 69.516 68.868 -0.140 0.000 1.001 193 T HN 0.673 nan 8.240 nan 0.000 0.531 194 R N 0.825 121.286 120.500 -0.065 0.000 2.105 194 R HA -0.020 4.326 4.340 0.009 0.000 0.239 194 R C 1.079 177.373 176.300 -0.011 0.000 1.135 194 R CA 1.375 57.473 56.100 -0.003 0.000 0.967 194 R CB -0.392 29.922 30.300 0.022 0.000 0.861 194 R HN 0.798 nan 8.270 nan 0.000 0.442 195 S N 0.326 115.965 115.700 -0.101 0.000 2.472 195 S HA 0.381 4.857 4.470 0.009 0.000 0.303 195 S C -0.537 173.776 174.600 -0.478 0.000 1.099 195 S CA -1.068 57.039 58.200 -0.155 0.000 1.077 195 S CB 2.024 65.215 63.200 -0.016 0.000 1.031 195 S HN 0.179 nan 8.310 nan 0.000 0.487 196 K N 1.162 120.963 120.400 -0.998 0.000 3.689 196 K HA -0.114 4.211 4.320 0.009 0.000 0.276 196 K C -2.395 173.789 176.600 -0.694 0.000 0.932 196 K CA 0.398 56.184 56.287 -0.834 0.000 0.758 196 K CB -1.510 30.831 32.500 -0.265 0.000 1.500 196 K HN 0.612 nan 8.250 nan 0.000 0.448 197 P HA -0.065 nan 4.420 nan 0.000 0.268 197 P C -0.605 176.477 177.300 -0.364 0.000 1.208 197 P CA 0.217 63.000 63.100 -0.528 0.000 0.777 197 P CB 0.542 31.944 31.700 -0.498 0.000 0.875 198 K N 1.438 121.691 120.400 -0.245 0.000 2.502 198 K HA 0.153 4.478 4.320 0.009 0.000 0.244 198 K C 0.805 177.306 176.600 -0.165 0.000 1.249 198 K CA -0.340 55.841 56.287 -0.176 0.000 1.193 198 K CB -0.881 31.536 32.500 -0.138 0.000 1.674 198 K HN 0.399 nan 8.250 nan 0.000 0.302 199 C N 0.343 119.549 119.300 -0.157 0.000 2.422 199 C HA -0.143 4.323 4.460 0.009 0.000 0.279 199 C C 2.676 177.596 174.990 -0.116 0.000 1.305 199 C CA 1.286 60.224 59.018 -0.135 0.000 1.757 199 C CB -0.841 26.847 27.740 -0.087 0.000 1.962 199 C HN 0.745 nan 8.230 nan 0.000 0.499 200 S N 0.742 116.387 115.700 -0.091 0.000 2.469 200 S HA -0.011 4.465 4.470 0.009 0.000 0.238 200 S C 1.279 175.826 174.600 -0.089 0.000 0.998 200 S CA 1.140 59.297 58.200 -0.073 0.000 0.957 200 S CB -0.547 62.623 63.200 -0.050 0.000 0.764 200 S HN 0.681 nan 8.310 nan 0.000 0.514 201 L N 0.612 121.763 121.223 -0.119 0.000 2.667 201 L HA 0.350 4.696 4.340 0.009 0.000 0.232 201 L C 0.659 177.403 176.870 -0.209 0.000 1.138 201 L CA -0.484 54.273 54.840 -0.139 0.000 0.921 201 L CB 0.424 42.409 42.059 -0.123 0.000 1.180 201 L HN 0.415 nan 8.230 nan 0.000 0.487 202 C N 1.439 120.597 119.300 -0.236 0.000 2.319 202 C HA 0.391 4.857 4.460 0.009 0.000 0.335 202 C C -0.847 173.936 174.990 -0.345 0.000 1.274 202 C CA -1.612 57.186 59.018 -0.368 0.000 1.806 202 C CB 0.964 28.519 27.740 -0.309 0.000 2.329 202 C HN 0.124 nan 8.230 nan 0.000 0.524 203 P HA -0.016 nan 4.420 nan 0.000 0.237 203 P C 0.756 177.897 177.300 -0.266 0.000 1.178 203 P CA 1.141 64.074 63.100 -0.279 0.000 0.766 203 P CB 0.060 31.602 31.700 -0.263 0.000 0.876 204 L N 0.039 121.061 121.223 -0.335 0.000 2.607 204 L HA 0.105 4.450 4.340 0.009 0.000 0.228 204 L C 2.637 179.386 176.870 -0.203 0.000 1.123 204 L CA 0.082 54.733 54.840 -0.315 0.000 0.890 204 L CB -0.705 41.109 42.059 -0.408 0.000 1.103 204 L HN 0.002 nan 8.230 nan 0.000 0.468 205 Q N 0.772 120.472 119.800 -0.167 0.000 2.291 205 Q HA -0.178 4.168 4.340 0.009 0.000 0.206 205 Q C 1.299 177.250 176.000 -0.082 0.000 0.976 205 Q CA 1.637 57.370 55.803 -0.115 0.000 0.875 205 Q CB -0.437 28.241 28.738 -0.100 0.000 0.927 205 Q HN 0.562 nan 8.270 nan 0.000 0.450 206 N N 0.571 119.224 118.700 -0.079 0.000 2.463 206 N HA -0.012 4.733 4.740 0.009 0.000 0.181 206 N C 1.280 176.760 175.510 -0.050 0.000 1.078 206 N CA 1.175 54.195 53.050 -0.051 0.000 0.902 206 N CB 0.015 38.481 38.487 -0.036 0.000 0.970 206 N HN 0.354 nan 8.380 nan 0.000 0.451 207 G N -0.884 107.871 108.800 -0.074 0.000 3.146 207 G HA2 0.045 4.011 3.960 0.009 0.000 0.238 207 G HA3 0.045 4.011 3.960 0.009 0.000 0.238 207 G C -0.216 174.617 174.900 -0.113 0.000 1.022 207 G CA -0.159 44.899 45.100 -0.070 0.000 0.880 207 G HN 0.397 nan 8.290 nan 0.000 0.533 208 C N 1.644 120.870 119.300 -0.124 0.000 2.629 208 C HA 0.405 4.871 4.460 0.009 0.000 0.410 208 C C 2.129 177.058 174.990 -0.102 0.000 1.339 208 C CA -0.487 58.443 59.018 -0.147 0.000 1.810 208 C CB -1.011 26.658 27.740 -0.120 0.000 2.549 208 C HN 0.438 nan 8.230 nan 0.000 0.589 209 I N 5.029 125.519 120.570 -0.133 0.000 2.252 209 I HA -0.103 4.072 4.170 0.009 0.000 0.245 209 I C 2.607 178.726 176.117 0.003 0.000 1.102 209 I CA 1.729 62.985 61.300 -0.073 0.000 1.385 209 I CB -0.484 37.450 38.000 -0.110 0.000 1.064 209 I HN 0.879 nan 8.210 nan 0.000 0.414 210 A N 0.874 123.708 122.820 0.022 0.000 1.908 210 A HA -0.234 4.091 4.320 0.009 0.000 0.218 210 A C 2.542 180.221 177.584 0.158 0.000 1.181 210 A CA 2.100 54.251 52.037 0.190 0.000 0.627 210 A CB -0.931 18.250 19.000 0.301 0.000 0.818 210 A HN 0.443 nan 8.150 nan 0.000 0.445 211 A N -0.294 122.579 122.820 0.087 0.000 1.933 211 A HA 0.159 4.485 4.320 0.009 0.000 0.218 211 A C 2.493 180.113 177.584 0.059 0.000 1.175 211 A CA 2.080 54.162 52.037 0.075 0.000 0.628 211 A CB -0.982 18.023 19.000 0.009 0.000 0.814 211 A HN 1.110 nan 8.150 nan 0.000 0.444 212 A N 0.171 123.012 122.820 0.034 0.000 1.933 212 A HA -0.184 4.142 4.320 0.009 0.000 0.218 212 A C 1.652 179.259 177.584 0.039 0.000 1.175 212 A CA 1.676 53.728 52.037 0.025 0.000 0.628 212 A CB -0.625 18.381 19.000 0.010 0.000 0.814 212 A HN 0.723 nan 8.150 nan 0.000 0.444 213 N N -0.858 117.877 118.700 0.057 0.000 2.203 213 N HA 0.044 4.790 4.740 0.009 0.000 0.207 213 N C 0.038 175.574 175.510 0.043 0.000 1.130 213 N CA 0.168 53.247 53.050 0.049 0.000 0.861 213 N CB 0.245 38.769 38.487 0.061 0.000 1.005 213 N HN 0.400 nan 8.380 nan 0.000 0.507 214 N N 1.293 120.039 118.700 0.076 0.000 2.714 214 N HA -0.184 4.562 4.740 0.009 0.000 0.252 214 N C -0.550 174.936 175.510 -0.040 0.000 1.014 214 N CA 0.794 53.901 53.050 0.094 0.000 0.735 214 N CB -1.212 37.313 38.487 0.063 0.000 0.924 214 N HN 0.369 nan 8.380 nan 0.000 0.540 215 S N -1.375 114.332 115.700 0.011 0.000 2.741 215 S HA 0.159 4.635 4.470 0.009 0.000 0.247 215 S C 1.670 176.208 174.600 -0.104 0.000 1.050 215 S CA -0.312 57.813 58.200 -0.124 0.000 1.025 215 S CB -0.803 62.397 63.200 -0.000 0.000 0.897 215 S HN 0.453 nan 8.310 nan 0.000 0.508 216 W N 0.919 122.263 121.300 0.073 0.000 2.364 216 W HA -0.019 4.644 4.660 0.006 0.000 0.281 216 W C 1.397 177.924 176.519 0.013 0.000 1.219 216 W CA 0.706 58.112 57.345 0.102 0.000 1.220 216 W CB -1.204 28.288 29.460 0.053 0.000 1.127 216 W HN 0.488 nan 8.180 nan 0.000 0.556 217 A N 1.540 123.990 122.820 -0.616 0.000 2.121 217 A HA -0.003 4.322 4.320 0.009 0.000 0.218 217 A C 2.154 179.551 177.584 -0.312 0.000 1.154 217 A CA 1.101 52.834 52.037 -0.507 0.000 0.679 217 A CB -0.818 17.657 19.000 -0.875 0.000 0.795 217 A HN 0.389 nan 8.150 nan 0.000 0.458 218 L N -1.890 119.044 121.223 -0.483 0.000 2.492 218 L HA 0.104 4.449 4.340 0.009 0.000 0.223 218 L C -0.361 176.140 176.870 -0.614 0.000 1.132 218 L CA 0.149 54.583 54.840 -0.676 0.000 0.850 218 L CB -0.185 41.208 42.059 -1.111 0.000 0.966 218 L HN 0.385 nan 8.230 nan 0.000 0.454 219 Y N -0.932 119.406 120.300 0.063 0.000 2.406 219 Y HA 0.474 5.030 4.550 0.011 0.000 0.340 219 Y C -2.372 173.592 175.900 0.107 0.000 0.975 219 Y CA -3.764 54.386 58.100 0.085 0.000 1.056 219 Y CB 0.724 39.235 38.460 0.085 0.000 1.210 219 Y HN -0.230 nan 8.280 nan 0.000 0.448 220 P HA 0.143 nan 4.420 nan 0.000 0.273 220 P C 0.339 177.752 177.300 0.189 0.000 1.250 220 P CA -0.320 62.916 63.100 0.226 0.000 0.793 220 P CB 0.683 32.477 31.700 0.156 0.000 1.011 221 G N 1.108 110.030 108.800 0.203 0.000 2.414 221 G HA2 0.185 4.150 3.960 0.009 0.000 0.236 221 G HA3 0.185 4.150 3.960 0.009 0.000 0.236 221 G C -0.175 174.858 174.900 0.222 0.000 1.293 221 G CA -0.033 45.173 45.100 0.176 0.000 0.869 221 G HN 0.251 nan 8.290 nan 0.000 0.556 222 K N 0.569 121.025 120.400 0.093 0.000 2.132 222 K HA 0.373 4.699 4.320 0.009 0.000 0.241 222 K C 0.447 176.898 176.600 -0.247 0.000 1.000 222 K CA -1.194 55.108 56.287 0.025 0.000 0.911 222 K CB 0.584 33.071 32.500 -0.022 0.000 1.093 222 K HN 0.271 nan 8.250 nan 0.000 0.460 223 K N 3.057 123.066 120.400 -0.651 0.000 2.430 223 K HA 0.065 4.390 4.320 0.009 0.000 0.280 223 K C -2.214 174.014 176.600 -0.619 0.000 1.063 223 K CA -1.215 54.333 56.287 -1.233 0.000 1.071 223 K CB -0.452 31.463 32.500 -0.975 0.000 0.899 223 K HN 0.350 nan 8.250 nan 0.000 0.473 224 P HA 0.279 nan 4.420 nan 0.000 0.276 224 P C -0.398 176.766 177.300 -0.227 0.000 1.235 224 P CA -0.097 62.847 63.100 -0.260 0.000 0.772 224 P CB 0.891 32.502 31.700 -0.149 0.000 0.871 225 K N 0.000 120.307 120.400 -0.154 0.000 2.780 225 K HA 0.000 4.326 4.320 0.009 0.000 0.191 225 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 225 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543