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 2gtl_1_H DATA FIRST_RESID 8 DATA SEQUENCE EcLVTESLKV KLQWASAFGH AHERVAFGLE LWRDIIDDHP EIKAPFSRVR DATA SEQUENCE GDNIYSPEFG AHSQRVLSGL DITISMLDTP DMLAAQLAHL KVQHVERNLK DATA SEQUENCE PEFFDIFLKH LLHVLGDRLG THFDFGAWHD cVDQIIDGIK 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.583 176.600 -0.029 0.000 1.382 8 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 8 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 9 c N 7.271 125.844 118.600 -0.045 0.000 2.206 9 c HA 0.450 5.020 4.570 -0.000 0.000 0.324 9 c C 0.678 174.735 174.090 -0.054 0.000 1.120 9 c CA -0.670 55.623 56.329 -0.060 0.000 1.546 9 c CB -1.924 40.534 42.510 -0.087 0.000 2.023 9 c HN 0.593 nan 8.230 nan 0.000 0.448 10 L N 5.984 127.181 121.223 -0.044 0.000 2.718 10 L HA 0.444 4.784 4.340 -0.000 0.000 0.152 10 L C 1.574 178.418 176.870 -0.043 0.000 1.375 10 L CA 0.440 55.258 54.840 -0.037 0.000 2.008 10 L CB -1.300 40.744 42.059 -0.026 0.000 2.549 10 L HN 0.279 nan 8.230 nan 0.000 0.557 11 V N -0.786 119.107 119.914 -0.034 0.000 2.426 11 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 11 V C 2.687 178.759 176.094 -0.037 0.000 1.036 11 V CA 1.843 64.123 62.300 -0.034 0.000 1.044 11 V CB -1.003 30.806 31.823 -0.023 0.000 0.688 11 V HN 1.030 nan 8.190 nan 0.000 0.462 12 T N -1.160 113.376 114.554 -0.030 0.000 2.770 12 T HA -0.178 4.172 4.350 -0.000 0.000 0.263 12 T C 1.633 176.306 174.700 -0.045 0.000 1.039 12 T CA 1.457 63.540 62.100 -0.028 0.000 1.142 12 T CB -0.552 68.308 68.868 -0.015 0.000 0.868 12 T HN 0.515 nan 8.240 nan 0.000 0.435 13 E N 1.560 121.730 120.200 -0.050 0.000 2.333 13 E HA -0.147 4.203 4.350 -0.000 0.000 0.200 13 E C 2.416 178.936 176.600 -0.133 0.000 1.010 13 E CA 1.342 57.697 56.400 -0.075 0.000 0.841 13 E CB -0.197 29.466 29.700 -0.062 0.000 0.757 13 E HN 0.837 nan 8.360 nan 0.000 0.508 14 S N 0.743 116.372 115.700 -0.118 0.000 2.370 14 S HA -0.083 4.387 4.470 -0.000 0.000 0.214 14 S C 1.998 176.515 174.600 -0.139 0.000 1.033 14 S CA 0.205 58.313 58.200 -0.154 0.000 0.941 14 S CB -0.513 62.618 63.200 -0.114 0.000 0.886 14 S HN 0.196 nan 8.310 nan 0.000 0.521 15 L N 2.210 123.385 121.223 -0.080 0.000 2.103 15 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 15 L C 2.365 179.214 176.870 -0.035 0.000 1.080 15 L CA 2.360 57.173 54.840 -0.044 0.000 0.764 15 L CB -1.067 40.979 42.059 -0.022 0.000 0.890 15 L HN 0.406 nan 8.230 nan 0.000 0.435 16 K N -0.894 119.476 120.400 -0.051 0.000 2.032 16 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 16 K C 1.851 178.426 176.600 -0.042 0.000 1.048 16 K CA 2.141 58.417 56.287 -0.018 0.000 0.927 16 K CB -0.585 31.900 32.500 -0.024 0.000 0.712 16 K HN 0.305 nan 8.250 nan 0.000 0.441 17 V N 1.206 120.966 119.914 -0.256 0.000 2.323 17 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 17 V C 2.064 178.036 176.094 -0.204 0.000 1.041 17 V CA 1.969 63.928 62.300 -0.567 0.000 1.025 17 V CB -0.466 30.724 31.823 -1.056 0.000 0.656 17 V HN 0.332 nan 8.190 nan 0.000 0.451 18 K N -0.223 120.097 120.400 -0.132 0.000 2.074 18 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 18 K C 2.072 178.763 176.600 0.151 0.000 1.048 18 K CA 1.463 57.761 56.287 0.017 0.000 0.926 18 K CB -0.404 32.092 32.500 -0.006 0.000 0.713 18 K HN 0.204 nan 8.250 nan 0.000 0.444 19 L N 1.621 122.916 121.223 0.120 0.000 1.988 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 19 L C 2.382 179.397 176.870 0.242 0.000 1.071 19 L CA 1.689 56.621 54.840 0.154 0.000 0.744 19 L CB -0.634 41.490 42.059 0.108 0.000 0.893 19 L HN 0.174 nan 8.230 nan 0.000 0.433 20 Q N -1.559 118.440 119.800 0.333 0.000 2.135 20 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 20 Q C 2.098 178.444 176.000 0.577 0.000 0.981 20 Q CA 1.812 57.902 55.803 0.478 0.000 0.856 20 Q CB -0.456 28.715 28.738 0.721 0.000 0.902 20 Q HN 0.666 nan 8.270 nan 0.000 0.425 21 W N 1.077 122.659 121.300 0.470 0.000 2.338 21 W HA -0.276 4.384 4.660 -0.000 0.000 0.304 21 W C 2.001 178.669 176.519 0.249 0.000 1.212 21 W CA 1.337 58.929 57.345 0.411 0.000 1.264 21 W CB -0.092 29.530 29.460 0.269 0.000 1.142 21 W HN 0.177 nan 8.180 nan 0.000 0.512 22 A N 0.930 123.865 122.820 0.191 0.000 1.849 22 A HA -0.287 4.032 4.320 -0.000 0.000 0.217 22 A C 2.072 179.660 177.584 0.007 0.000 1.202 22 A CA 2.859 54.927 52.037 0.052 0.000 0.629 22 A CB -1.410 17.670 19.000 0.132 0.000 0.834 22 A HN 0.336 nan 8.150 nan 0.000 0.447 23 S N -0.195 115.549 115.700 0.074 0.000 2.359 23 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 23 S C 2.307 176.914 174.600 0.012 0.000 1.035 23 S CA 1.499 59.732 58.200 0.056 0.000 1.018 23 S CB -0.637 62.619 63.200 0.094 0.000 0.876 23 S HN 0.848 nan 8.310 nan 0.000 0.448 24 A N 1.469 124.297 122.820 0.014 0.000 1.845 24 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 24 A C 1.902 179.389 177.584 -0.162 0.000 1.195 24 A CA 1.448 53.478 52.037 -0.011 0.000 0.616 24 A CB -1.040 17.994 19.000 0.058 0.000 0.832 24 A HN 0.421 nan 8.150 nan 0.000 0.443 25 F N 0.441 119.890 119.950 -0.836 0.000 2.025 25 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 25 F C 1.634 177.102 175.800 -0.553 0.000 1.132 25 F CA 1.832 59.119 58.000 -1.188 0.000 1.191 25 F CB -0.955 36.924 39.000 -1.869 0.000 0.963 25 F HN 0.714 nan 8.300 nan 0.000 0.481 26 G N -1.246 107.311 108.800 -0.405 0.000 2.482 26 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 26 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 26 G C -1.348 173.355 174.900 -0.328 0.000 1.271 26 G CA -0.128 44.847 45.100 -0.208 0.000 0.944 26 G HN 0.739 nan 8.290 nan 0.000 0.568 27 H N -0.739 118.137 119.070 -0.324 0.000 2.895 27 H HA 0.782 5.338 4.556 -0.000 0.000 0.373 27 H C 0.922 176.126 175.328 -0.207 0.000 1.174 27 H CA 1.224 57.112 56.048 -0.267 0.000 1.144 27 H CB 1.206 30.878 29.762 -0.150 0.000 1.793 27 H HN 2.246 nan 8.280 nan 0.000 0.551 28 A N 0.700 123.468 122.820 -0.086 0.000 5.481 28 A HA -0.390 3.930 4.320 -0.000 0.000 0.318 28 A C 2.001 179.552 177.584 -0.054 0.000 1.837 28 A CA 1.696 53.705 52.037 -0.047 0.000 0.717 28 A CB -1.708 17.308 19.000 0.027 0.000 1.349 28 A HN 0.979 nan 8.150 nan 0.000 0.388 29 H N 1.054 120.084 119.070 -0.066 0.000 2.357 29 H HA -0.152 4.404 4.556 -0.000 0.000 0.296 29 H C 2.039 177.328 175.328 -0.064 0.000 1.108 29 H CA 2.552 58.570 56.048 -0.050 0.000 1.273 29 H CB -0.391 29.357 29.762 -0.024 0.000 1.367 29 H HN 0.731 nan 8.280 nan 0.000 0.498 30 E N -0.016 120.254 120.200 0.116 0.000 2.208 30 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 30 E C 2.505 179.079 176.600 -0.044 0.000 1.014 30 E CA 1.146 57.573 56.400 0.045 0.000 0.819 30 E CB -0.027 29.659 29.700 -0.024 0.000 0.735 30 E HN 0.518 nan 8.360 nan 0.000 0.469 31 R N 0.182 120.558 120.500 -0.208 0.000 2.052 31 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 31 R C 2.550 178.822 176.300 -0.045 0.000 1.145 31 R CA 1.181 57.089 56.100 -0.320 0.000 0.952 31 R CB -0.489 29.412 30.300 -0.666 0.000 0.847 31 R HN 0.022 nan 8.270 nan 0.000 0.431 32 V N 1.715 121.558 119.914 -0.118 0.000 2.317 32 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 32 V C 2.498 178.573 176.094 -0.032 0.000 1.065 32 V CA 2.109 64.346 62.300 -0.104 0.000 1.049 32 V CB -0.978 30.671 31.823 -0.290 0.000 0.651 32 V HN 0.459 nan 8.190 nan 0.000 0.450 33 A N -0.411 122.394 122.820 -0.023 0.000 1.883 33 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 33 A C 2.094 179.730 177.584 0.086 0.000 1.186 33 A CA 2.160 54.231 52.037 0.056 0.000 0.624 33 A CB -0.704 18.375 19.000 0.130 0.000 0.822 33 A HN 0.520 nan 8.150 nan 0.000 0.444 34 F N 1.004 120.944 119.950 -0.016 0.000 2.026 34 F HA -0.031 4.496 4.527 -0.000 0.000 0.296 34 F C 2.426 178.243 175.800 0.029 0.000 1.133 34 F CA 1.761 59.766 58.000 0.007 0.000 1.188 34 F CB -0.996 38.032 39.000 0.048 0.000 0.968 34 F HN 0.216 nan 8.300 nan 0.000 0.476 35 G N 0.862 109.966 108.800 0.506 0.000 2.574 35 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 35 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 35 G C 1.666 176.705 174.900 0.232 0.000 1.173 35 G CA 1.312 46.640 45.100 0.380 0.000 0.772 35 G HN 0.474 nan 8.290 nan 0.000 0.585 36 L N 0.603 121.913 121.223 0.146 0.000 1.971 36 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 36 L C 2.734 179.608 176.870 0.006 0.000 1.072 36 L CA 2.932 57.814 54.840 0.069 0.000 0.758 36 L CB -0.779 41.229 42.059 -0.085 0.000 0.889 36 L HN 0.479 nan 8.230 nan 0.000 0.433 37 E N -0.917 119.242 120.200 -0.068 0.000 2.114 37 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 37 E C 2.174 178.683 176.600 -0.153 0.000 1.008 37 E CA 1.873 58.201 56.400 -0.120 0.000 0.810 37 E CB -0.301 29.284 29.700 -0.192 0.000 0.739 37 E HN 0.453 nan 8.360 nan 0.000 0.456 38 L N 0.023 121.099 121.223 -0.245 0.000 1.948 38 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 38 L C 2.001 178.705 176.870 -0.276 0.000 1.074 38 L CA 2.122 56.752 54.840 -0.350 0.000 0.753 38 L CB -1.051 40.722 42.059 -0.476 0.000 0.888 38 L HN 0.299 nan 8.230 nan 0.000 0.432 39 W N 0.105 121.419 121.300 0.024 0.000 2.331 39 W HA -0.208 4.452 4.660 -0.000 0.000 0.291 39 W C 2.917 179.440 176.519 0.006 0.000 1.214 39 W CA 1.590 58.990 57.345 0.092 0.000 1.228 39 W CB -0.284 29.357 29.460 0.301 0.000 1.135 39 W HN 0.198 nan 8.180 nan 0.000 0.537 40 R N 0.802 121.402 120.500 0.167 0.000 2.070 40 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 40 R C 1.618 177.933 176.300 0.026 0.000 1.138 40 R CA 2.405 58.551 56.100 0.076 0.000 0.936 40 R CB -0.636 29.686 30.300 0.036 0.000 0.839 40 R HN 0.020 nan 8.270 nan 0.000 0.429 41 D N 0.172 120.559 120.400 -0.021 0.000 2.158 41 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 41 D C 1.799 177.936 176.300 -0.271 0.000 0.995 41 D CA 1.415 55.392 54.000 -0.038 0.000 0.846 41 D CB -0.037 40.819 40.800 0.092 0.000 0.941 41 D HN 0.317 nan 8.370 nan 0.000 0.456 42 I N 0.139 120.449 120.570 -0.434 0.000 2.163 42 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 42 I C 2.166 178.242 176.117 -0.068 0.000 1.081 42 I CA 0.824 61.819 61.300 -0.509 0.000 1.353 42 I CB -0.097 37.781 38.000 -0.203 0.000 1.054 42 I HN 0.014 nan 8.210 nan 0.000 0.407 43 I N 0.552 121.172 120.570 0.082 0.000 2.394 43 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 43 I C 1.775 177.919 176.117 0.045 0.000 1.136 43 I CA 1.155 62.515 61.300 0.101 0.000 1.425 43 I CB -0.419 37.646 38.000 0.108 0.000 1.079 43 I HN 0.236 nan 8.210 nan 0.000 0.425 44 D N 0.462 120.872 120.400 0.016 0.000 2.183 44 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 44 D C 1.737 178.023 176.300 -0.023 0.000 0.969 44 D CA 1.163 55.168 54.000 0.007 0.000 0.842 44 D CB -0.185 40.623 40.800 0.014 0.000 0.957 44 D HN 0.282 nan 8.370 nan 0.000 0.484 45 D N -0.969 119.402 120.400 -0.048 0.000 2.137 45 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 45 D C 0.113 176.181 176.300 -0.386 0.000 0.970 45 D CA 0.937 54.835 54.000 -0.170 0.000 0.837 45 D CB 0.326 41.099 40.800 -0.044 0.000 0.981 45 D HN 0.167 nan 8.370 nan 0.000 0.475 46 H N -0.852 118.271 119.070 0.088 0.000 2.488 46 H HA 0.186 4.742 4.556 -0.000 0.000 0.237 46 H C -1.881 173.492 175.328 0.075 0.000 1.395 46 H CA -1.277 54.837 56.048 0.111 0.000 1.491 46 H CB 1.504 31.372 29.762 0.177 0.000 1.567 46 H HN 0.182 nan 8.280 nan 0.000 0.508 47 P HA -0.147 nan 4.420 nan 0.000 0.229 47 P C 0.611 177.957 177.300 0.076 0.000 1.150 47 P CA 0.847 63.994 63.100 0.079 0.000 0.765 47 P CB 0.417 32.149 31.700 0.053 0.000 0.783 48 E N 0.051 120.332 120.200 0.135 0.000 2.265 48 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 48 E C 2.020 178.636 176.600 0.026 0.000 0.996 48 E CA 0.794 57.276 56.400 0.137 0.000 0.832 48 E CB -0.736 29.127 29.700 0.270 0.000 0.756 48 E HN 0.364 nan 8.360 nan 0.000 0.491 49 I N 1.009 121.514 120.570 -0.108 0.000 2.546 49 I HA -0.197 3.973 4.170 -0.000 0.000 0.255 49 I C 1.795 177.732 176.117 -0.299 0.000 1.163 49 I CA 0.813 61.868 61.300 -0.409 0.000 1.457 49 I CB -0.244 37.493 38.000 -0.438 0.000 1.092 49 I HN 0.015 nan 8.210 nan 0.000 0.434 50 K N 1.296 121.640 120.400 -0.093 0.000 2.442 50 K HA -0.167 4.153 4.320 -0.000 0.000 0.200 50 K C 2.114 178.680 176.600 -0.057 0.000 1.045 50 K CA 1.079 57.346 56.287 -0.034 0.000 0.937 50 K CB -0.174 32.315 32.500 -0.018 0.000 0.757 50 K HN 0.375 nan 8.250 nan 0.000 0.474 51 A N 2.524 125.285 122.820 -0.099 0.000 1.825 51 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 51 A C -0.391 177.133 177.584 -0.100 0.000 1.206 51 A CA 1.016 53.010 52.037 -0.072 0.000 0.609 51 A CB -1.499 17.480 19.000 -0.035 0.000 0.851 51 A HN 0.171 nan 8.150 nan 0.000 0.445 52 P HA -0.112 nan 4.420 nan 0.000 0.222 52 P C 0.745 177.980 177.300 -0.108 0.000 1.147 52 P CA 0.835 63.821 63.100 -0.190 0.000 0.790 52 P CB -0.247 31.281 31.700 -0.286 0.000 0.780 53 F N -0.009 119.849 119.950 -0.153 0.000 2.695 53 F HA 0.083 4.610 4.527 -0.000 0.000 0.301 53 F C 2.432 178.146 175.800 -0.144 0.000 1.182 53 F CA -0.395 57.488 58.000 -0.195 0.000 1.412 53 F CB -0.134 38.760 39.000 -0.176 0.000 1.056 53 F HN -0.005 nan 8.300 nan 0.000 0.522 54 S N 0.553 116.283 115.700 0.050 0.000 2.402 54 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 54 S C 2.458 177.057 174.600 -0.002 0.000 1.021 54 S CA 0.958 59.165 58.200 0.012 0.000 0.974 54 S CB -0.120 63.077 63.200 -0.005 0.000 0.800 54 S HN 0.295 nan 8.310 nan 0.000 0.484 55 R N 1.046 121.537 120.500 -0.014 0.000 2.092 55 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 55 R C 1.151 177.422 176.300 -0.047 0.000 1.119 55 R CA 1.514 57.594 56.100 -0.033 0.000 0.970 55 R CB -0.566 29.705 30.300 -0.047 0.000 0.864 55 R HN 0.489 nan 8.270 nan 0.000 0.440 56 V N -0.823 119.046 119.914 -0.076 0.000 2.812 56 V HA 0.369 4.489 4.120 -0.000 0.000 0.344 56 V C -0.168 175.951 176.094 0.043 0.000 1.244 56 V CA -0.674 61.579 62.300 -0.078 0.000 1.447 56 V CB -0.453 31.191 31.823 -0.298 0.000 1.534 56 V HN 0.144 nan 8.190 nan 0.000 0.590 57 R N 1.382 121.896 120.500 0.024 0.000 2.670 57 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 57 R C 1.485 177.760 176.300 -0.041 0.000 0.829 57 R CA 0.636 56.744 56.100 0.013 0.000 0.606 57 R CB -1.113 29.204 30.300 0.028 0.000 1.372 57 R HN 0.880 nan 8.270 nan 0.000 0.525 58 G N 1.047 109.802 108.800 -0.074 0.000 2.650 58 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 58 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 58 G C 1.108 175.839 174.900 -0.282 0.000 1.136 58 G CA 0.550 45.488 45.100 -0.270 0.000 0.789 58 G HN 0.669 nan 8.290 nan 0.000 0.536 59 D N 0.505 120.819 120.400 -0.143 0.000 2.149 59 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 59 D C 0.677 176.912 176.300 -0.108 0.000 0.972 59 D CA 0.448 54.388 54.000 -0.099 0.000 0.835 59 D CB -0.227 40.544 40.800 -0.049 0.000 0.966 59 D HN 0.215 nan 8.370 nan 0.000 0.476 60 N N 0.941 119.576 118.700 -0.108 0.000 2.816 60 N HA 0.100 4.840 4.740 -0.000 0.000 0.236 60 N C 1.275 176.736 175.510 -0.081 0.000 1.076 60 N CA -0.409 52.620 53.050 -0.034 0.000 0.902 60 N CB 0.774 39.271 38.487 0.017 0.000 1.149 60 N HN 0.233 nan 8.380 nan 0.000 0.506 61 I N -0.176 120.283 120.570 -0.185 0.000 2.756 61 I HA -0.114 4.056 4.170 -0.000 0.000 0.262 61 I C 0.429 176.590 176.117 0.073 0.000 1.225 61 I CA 0.845 61.937 61.300 -0.346 0.000 1.472 61 I CB -0.363 37.386 38.000 -0.418 0.000 1.094 61 I HN 0.193 nan 8.210 nan 0.000 0.454 62 Y N 2.390 122.715 120.300 0.042 0.000 2.544 62 Y HA 0.104 4.654 4.550 -0.000 0.000 0.286 62 Y C 2.087 178.035 175.900 0.079 0.000 1.141 62 Y CA 0.087 58.233 58.100 0.077 0.000 1.299 62 Y CB -0.534 37.951 38.460 0.042 0.000 1.030 62 Y HN 0.275 nan 8.280 nan 0.000 0.543 63 S N 1.738 117.567 115.700 0.214 0.000 2.584 63 S HA 0.036 4.506 4.470 -0.000 0.000 0.270 63 S C -1.375 173.303 174.600 0.130 0.000 1.346 63 S CA -1.008 57.279 58.200 0.145 0.000 1.018 63 S CB 1.111 64.378 63.200 0.111 0.000 0.899 63 S HN 0.066 nan 8.310 nan 0.000 0.542 64 P HA -0.053 nan 4.420 nan 0.000 0.217 64 P C 0.973 178.299 177.300 0.043 0.000 1.151 64 P CA 1.073 64.205 63.100 0.054 0.000 0.828 64 P CB 0.029 31.752 31.700 0.039 0.000 0.788 65 E N -0.324 119.908 120.200 0.054 0.000 2.049 65 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 65 E C 1.868 178.493 176.600 0.042 0.000 1.007 65 E CA 1.284 57.707 56.400 0.038 0.000 0.809 65 E CB -1.254 28.471 29.700 0.041 0.000 0.749 65 E HN 0.214 nan 8.360 nan 0.000 0.450 66 F N 0.502 120.413 119.950 -0.065 0.000 2.146 66 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 66 F C 2.149 177.905 175.800 -0.073 0.000 1.096 66 F CA 1.640 59.575 58.000 -0.108 0.000 1.275 66 F CB -0.692 38.226 39.000 -0.136 0.000 1.008 66 F HN 0.068 nan 8.300 nan 0.000 0.480 67 G N 0.088 108.888 108.800 -0.000 0.000 2.476 67 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 67 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 67 G C 1.865 176.677 174.900 -0.147 0.000 1.164 67 G CA 1.178 46.234 45.100 -0.073 0.000 0.768 67 G HN 0.623 nan 8.290 nan 0.000 0.560 68 A N 0.720 123.480 122.820 -0.099 0.000 1.849 68 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 68 A C 2.093 179.589 177.584 -0.146 0.000 1.202 68 A CA 2.371 54.356 52.037 -0.087 0.000 0.629 68 A CB -1.193 17.779 19.000 -0.046 0.000 0.834 68 A HN 0.583 nan 8.150 nan 0.000 0.447 69 H N 0.350 119.226 119.070 -0.324 0.000 2.255 69 H HA -0.197 4.358 4.556 -0.000 0.000 0.290 69 H C 2.394 177.451 175.328 -0.453 0.000 1.087 69 H CA 2.703 58.489 56.048 -0.438 0.000 1.213 69 H CB -0.715 28.635 29.762 -0.687 0.000 1.349 69 H HN 0.426 nan 8.280 nan 0.000 0.487 70 S N -0.888 114.328 115.700 -0.808 0.000 2.390 70 S HA -0.361 4.109 4.470 -0.000 0.000 0.234 70 S C 2.248 176.756 174.600 -0.154 0.000 1.063 70 S CA 2.214 60.109 58.200 -0.508 0.000 1.108 70 S CB -0.475 62.547 63.200 -0.296 0.000 0.975 70 S HN 0.597 nan 8.310 nan 0.000 0.442 71 Q N 0.830 120.561 119.800 -0.115 0.000 2.020 71 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 71 Q C 2.440 178.439 176.000 -0.002 0.000 0.982 71 Q CA 1.728 57.534 55.803 0.005 0.000 0.838 71 Q CB -0.413 28.317 28.738 -0.013 0.000 0.899 71 Q HN 0.589 nan 8.270 nan 0.000 0.423 72 R N -0.712 119.739 120.500 -0.083 0.000 2.119 72 R HA -0.173 4.167 4.340 -0.000 0.000 0.246 72 R C 2.192 178.459 176.300 -0.055 0.000 1.146 72 R CA 1.658 57.723 56.100 -0.059 0.000 0.962 72 R CB -0.770 29.485 30.300 -0.075 0.000 0.863 72 R HN 0.168 nan 8.270 nan 0.000 0.442 73 V N 1.526 121.356 119.914 -0.140 0.000 2.216 73 V HA -0.270 3.850 4.120 -0.000 0.000 0.243 73 V C 2.485 178.603 176.094 0.040 0.000 1.044 73 V CA 1.656 63.922 62.300 -0.056 0.000 0.995 73 V CB -0.625 31.185 31.823 -0.022 0.000 0.633 73 V HN 0.262 nan 8.190 nan 0.000 0.446 74 L N 0.350 121.641 121.223 0.113 0.000 2.064 74 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 74 L C 2.743 179.618 176.870 0.008 0.000 1.077 74 L CA 2.582 57.478 54.840 0.092 0.000 0.766 74 L CB -1.693 40.499 42.059 0.222 0.000 0.890 74 L HN 0.537 nan 8.230 nan 0.000 0.435 75 S N -0.147 115.607 115.700 0.090 0.000 2.359 75 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 75 S C 2.042 176.659 174.600 0.028 0.000 1.039 75 S CA 1.596 59.853 58.200 0.095 0.000 1.042 75 S CB -0.429 62.829 63.200 0.097 0.000 0.915 75 S HN 0.550 nan 8.310 nan 0.000 0.439 76 G N 1.574 110.379 108.800 0.009 0.000 2.440 76 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 76 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 76 G C 1.395 176.254 174.900 -0.067 0.000 1.154 76 G CA 1.167 46.261 45.100 -0.009 0.000 0.767 76 G HN 0.518 nan 8.290 nan 0.000 0.552 77 L N 1.037 122.194 121.223 -0.109 0.000 2.042 77 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 77 L C 2.243 178.905 176.870 -0.346 0.000 1.076 77 L CA 2.540 57.242 54.840 -0.230 0.000 0.749 77 L CB -0.587 41.318 42.059 -0.257 0.000 0.893 77 L HN 0.284 nan 8.230 nan 0.000 0.432 78 D N -0.377 119.884 120.400 -0.231 0.000 2.092 78 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 78 D C 2.183 178.432 176.300 -0.084 0.000 0.994 78 D CA 2.069 56.011 54.000 -0.096 0.000 0.828 78 D CB -0.031 40.872 40.800 0.172 0.000 0.963 78 D HN 0.508 nan 8.370 nan 0.000 0.450 79 I N 0.974 121.518 120.570 -0.043 0.000 2.069 79 I HA -0.349 3.821 4.170 -0.000 0.000 0.237 79 I C 2.825 178.901 176.117 -0.068 0.000 1.053 79 I CA 2.035 63.319 61.300 -0.027 0.000 1.311 79 I CB -1.136 36.862 38.000 -0.003 0.000 1.030 79 I HN 0.188 nan 8.210 nan 0.000 0.398 80 T N 0.523 115.021 114.554 -0.095 0.000 2.620 80 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 80 T C 1.817 176.428 174.700 -0.150 0.000 1.044 80 T CA 1.917 63.951 62.100 -0.110 0.000 1.161 80 T CB -1.110 67.684 68.868 -0.123 0.000 0.862 80 T HN 0.326 nan 8.240 nan 0.000 0.438 81 I N 2.535 122.963 120.570 -0.237 0.000 2.248 81 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 81 I C 2.826 178.844 176.117 -0.165 0.000 1.107 81 I CA 1.742 62.874 61.300 -0.281 0.000 1.373 81 I CB -0.648 37.053 38.000 -0.499 0.000 1.055 81 I HN 0.500 nan 8.210 nan 0.000 0.418 82 S N -0.194 115.447 115.700 -0.099 0.000 2.607 82 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 82 S C 1.428 176.003 174.600 -0.041 0.000 0.969 82 S CA 0.312 58.490 58.200 -0.036 0.000 0.927 82 S CB -0.168 63.039 63.200 0.012 0.000 0.772 82 S HN 0.452 nan 8.310 nan 0.000 0.533 83 M N -0.140 119.423 119.600 -0.063 0.000 2.306 83 M HA 0.331 4.811 4.480 -0.000 0.000 0.292 83 M C 0.428 176.691 176.300 -0.062 0.000 1.018 83 M CA -0.119 55.151 55.300 -0.051 0.000 1.007 83 M CB 0.214 32.788 32.600 -0.043 0.000 1.510 83 M HN 0.189 nan 8.290 nan 0.000 0.537 84 L N 1.664 122.835 121.223 -0.086 0.000 2.187 84 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 84 L C 2.295 179.122 176.870 -0.071 0.000 1.100 84 L CA 1.837 56.621 54.840 -0.093 0.000 0.765 84 L CB -0.913 41.067 42.059 -0.133 0.000 0.904 84 L HN 0.437 nan 8.230 nan 0.000 0.437 85 D N -1.832 118.533 120.400 -0.058 0.000 2.213 85 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 85 D C 0.793 177.072 176.300 -0.035 0.000 0.961 85 D CA 0.929 54.903 54.000 -0.044 0.000 0.853 85 D CB -0.458 40.321 40.800 -0.035 0.000 0.967 85 D HN 0.379 nan 8.370 nan 0.000 0.496 86 T N -0.249 114.285 114.554 -0.033 0.000 2.832 86 T HA 0.307 4.657 4.350 -0.000 0.000 0.313 86 T C -1.655 173.027 174.700 -0.030 0.000 1.035 86 T CA -1.663 60.421 62.100 -0.027 0.000 0.950 86 T CB 2.223 71.078 68.868 -0.022 0.000 0.984 86 T HN -0.163 nan 8.240 nan 0.000 0.486 87 P HA -0.163 nan 4.420 nan 0.000 0.215 87 P C 1.268 178.553 177.300 -0.024 0.000 1.157 87 P CA 1.338 64.421 63.100 -0.029 0.000 0.863 87 P CB 0.219 31.904 31.700 -0.027 0.000 0.787 88 D N -0.014 120.374 120.400 -0.021 0.000 2.149 88 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 88 D C 1.961 178.250 176.300 -0.018 0.000 0.990 88 D CA 1.300 55.289 54.000 -0.018 0.000 0.839 88 D CB -0.986 39.805 40.800 -0.016 0.000 0.948 88 D HN 0.249 nan 8.370 nan 0.000 0.460 89 M N -0.513 119.075 119.600 -0.020 0.000 2.193 89 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 89 M C 2.322 178.611 176.300 -0.018 0.000 1.071 89 M CA 0.513 55.802 55.300 -0.019 0.000 1.140 89 M CB -0.122 32.467 32.600 -0.019 0.000 1.369 89 M HN 0.015 nan 8.290 nan 0.000 0.423 90 L N 1.153 122.361 121.223 -0.024 0.000 1.976 90 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 90 L C 2.591 179.448 176.870 -0.021 0.000 1.071 90 L CA 2.305 57.128 54.840 -0.028 0.000 0.746 90 L CB -1.044 40.991 42.059 -0.041 0.000 0.890 90 L HN 0.219 nan 8.230 nan 0.000 0.432 91 A N -0.439 122.368 122.820 -0.021 0.000 1.958 91 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 91 A C 2.425 180.005 177.584 -0.005 0.000 1.178 91 A CA 2.434 54.461 52.037 -0.017 0.000 0.642 91 A CB -1.292 17.697 19.000 -0.018 0.000 0.816 91 A HN 0.665 nan 8.150 nan 0.000 0.453 92 A N -1.194 121.624 122.820 -0.003 0.000 1.854 92 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 92 A C 2.162 179.767 177.584 0.035 0.000 1.192 92 A CA 2.019 54.060 52.037 0.007 0.000 0.611 92 A CB -0.597 18.398 19.000 -0.009 0.000 0.832 92 A HN 0.535 nan 8.150 nan 0.000 0.442 93 Q N 0.258 120.075 119.800 0.029 0.000 2.061 93 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 93 Q C 1.846 177.891 176.000 0.076 0.000 0.984 93 Q CA 2.022 57.865 55.803 0.066 0.000 0.846 93 Q CB -0.650 28.105 28.738 0.029 0.000 0.902 93 Q HN 0.637 nan 8.270 nan 0.000 0.421 94 L N -0.201 121.036 121.223 0.023 0.000 2.012 94 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 94 L C 2.468 179.344 176.870 0.011 0.000 1.073 94 L CA 1.246 56.085 54.840 -0.002 0.000 0.748 94 L CB -0.934 41.110 42.059 -0.025 0.000 0.891 94 L HN 0.362 nan 8.230 nan 0.000 0.431 95 A N -0.540 122.297 122.820 0.027 0.000 1.908 95 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 95 A C 2.128 179.758 177.584 0.077 0.000 1.181 95 A CA 2.194 54.252 52.037 0.035 0.000 0.627 95 A CB -0.919 18.102 19.000 0.034 0.000 0.818 95 A HN 0.569 nan 8.150 nan 0.000 0.445 96 H N -0.183 118.889 119.070 0.002 0.000 2.387 96 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 96 H C 1.685 177.036 175.328 0.039 0.000 1.090 96 H CA 1.935 57.994 56.048 0.018 0.000 1.332 96 H CB -0.294 29.476 29.762 0.014 0.000 1.386 96 H HN 0.384 nan 8.280 nan 0.000 0.516 97 L N -0.014 121.169 121.223 -0.067 0.000 2.056 97 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 97 L C 2.678 179.530 176.870 -0.030 0.000 1.078 97 L CA 1.473 56.254 54.840 -0.097 0.000 0.749 97 L CB -0.393 41.620 42.059 -0.077 0.000 0.901 97 L HN 0.259 nan 8.230 nan 0.000 0.433 98 K N 0.122 120.501 120.400 -0.036 0.000 2.074 98 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 98 K C 1.957 178.585 176.600 0.047 0.000 1.048 98 K CA 1.662 57.939 56.287 -0.017 0.000 0.926 98 K CB -0.025 32.453 32.500 -0.035 0.000 0.713 98 K HN 0.088 nan 8.250 nan 0.000 0.444 99 V N 1.536 121.465 119.914 0.024 0.000 2.295 99 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 99 V C 2.145 178.267 176.094 0.045 0.000 1.049 99 V CA 1.894 64.212 62.300 0.030 0.000 1.024 99 V CB -0.575 31.263 31.823 0.024 0.000 0.648 99 V HN 0.437 nan 8.190 nan 0.000 0.447 100 Q N -1.089 118.728 119.800 0.028 0.000 2.515 100 Q HA -0.202 4.138 4.340 -0.000 0.000 0.215 100 Q C 1.843 177.880 176.000 0.063 0.000 0.983 100 Q CA 1.389 57.212 55.803 0.033 0.000 0.905 100 Q CB -0.105 28.632 28.738 -0.002 0.000 0.961 100 Q HN 0.766 nan 8.270 nan 0.000 0.503 101 H N -1.420 117.669 119.070 0.032 0.000 2.373 101 H HA 0.026 4.582 4.556 -0.000 0.000 0.290 101 H C 1.879 177.252 175.328 0.076 0.000 0.989 101 H CA 0.461 56.566 56.048 0.095 0.000 1.250 101 H CB -0.391 29.488 29.762 0.196 0.000 1.477 101 H HN -0.016 nan 8.280 nan 0.000 0.551 102 V N 1.709 121.727 119.914 0.173 0.000 2.357 102 V HA -0.284 3.836 4.120 -0.000 0.000 0.257 102 V C 1.306 177.436 176.094 0.060 0.000 1.082 102 V CA 2.104 64.455 62.300 0.085 0.000 1.078 102 V CB -0.199 31.648 31.823 0.041 0.000 0.663 102 V HN 0.469 nan 8.190 nan 0.000 0.455 103 E N 0.424 120.653 120.200 0.049 0.000 2.533 103 E HA -0.071 4.279 4.350 -0.000 0.000 0.203 103 E C 0.685 177.298 176.600 0.022 0.000 1.101 103 E CA 0.484 56.900 56.400 0.026 0.000 0.894 103 E CB -0.270 29.439 29.700 0.014 0.000 0.843 103 E HN 0.707 nan 8.360 nan 0.000 0.552 104 R N 0.088 120.611 120.500 0.039 0.000 2.771 104 R HA 0.309 4.649 4.340 -0.000 0.000 0.274 104 R C -0.217 176.120 176.300 0.061 0.000 0.987 104 R CA -0.826 55.295 56.100 0.036 0.000 0.908 104 R CB 0.879 31.191 30.300 0.019 0.000 1.213 104 R HN -0.155 nan 8.270 nan 0.000 0.468 105 N N 2.410 121.142 118.700 0.053 0.000 2.394 105 N HA 0.034 4.774 4.740 -0.000 0.000 0.288 105 N C -0.904 174.681 175.510 0.125 0.000 1.272 105 N CA 0.592 53.679 53.050 0.062 0.000 1.004 105 N CB 0.222 38.736 38.487 0.046 0.000 1.393 105 N HN 0.331 nan 8.380 nan 0.000 0.488 106 L N 2.720 124.026 121.223 0.139 0.000 2.324 106 L HA 0.294 4.634 4.340 -0.000 0.000 0.274 106 L C 0.055 176.970 176.870 0.076 0.000 1.012 106 L CA -0.993 54.007 54.840 0.266 0.000 0.859 106 L CB 1.089 43.389 42.059 0.400 0.000 1.224 106 L HN -0.037 nan 8.230 nan 0.000 0.429 107 K N 5.091 125.340 120.400 -0.251 0.000 2.419 107 K HA 0.041 4.361 4.320 -0.000 0.000 0.282 107 K C -1.259 175.205 176.600 -0.228 0.000 1.056 107 K CA -1.222 54.811 56.287 -0.422 0.000 1.035 107 K CB 0.255 32.249 32.500 -0.843 0.000 0.921 107 K HN 0.260 nan 8.250 nan 0.000 0.472 108 P HA -0.270 nan 4.420 nan 0.000 0.221 108 P C 0.201 177.513 177.300 0.021 0.000 1.141 108 P CA 1.370 64.410 63.100 -0.101 0.000 0.794 108 P CB 0.247 31.865 31.700 -0.137 0.000 0.764 109 E N -0.912 119.262 120.200 -0.042 0.000 2.274 109 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 109 E C 1.962 178.679 176.600 0.196 0.000 0.996 109 E CA 0.312 56.726 56.400 0.023 0.000 0.840 109 E CB -1.107 28.544 29.700 -0.082 0.000 0.772 109 E HN 0.255 nan 8.360 nan 0.000 0.491 110 F N 0.588 120.663 119.950 0.209 0.000 2.091 110 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 110 F C 1.925 177.904 175.800 0.297 0.000 1.103 110 F CA 0.596 58.727 58.000 0.217 0.000 1.228 110 F CB -0.184 38.951 39.000 0.225 0.000 0.984 110 F HN -0.020 nan 8.300 nan 0.000 0.477 111 F N 0.418 120.561 119.950 0.321 0.000 2.134 111 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 111 F C 2.126 178.084 175.800 0.264 0.000 1.097 111 F CA 1.099 59.252 58.000 0.254 0.000 1.264 111 F CB -1.125 37.948 39.000 0.121 0.000 1.001 111 F HN -0.081 nan 8.300 nan 0.000 0.479 112 D N 0.252 120.890 120.400 0.396 0.000 2.221 112 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 112 D C 2.379 178.847 176.300 0.280 0.000 0.982 112 D CA 1.099 55.263 54.000 0.273 0.000 0.857 112 D CB -0.289 40.623 40.800 0.187 0.000 0.934 112 D HN 0.261 nan 8.370 nan 0.000 0.475 113 I N -0.284 120.478 120.570 0.321 0.000 2.235 113 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 113 I C 2.199 178.540 176.117 0.374 0.000 1.085 113 I CA 0.411 61.919 61.300 0.348 0.000 1.378 113 I CB -0.323 37.890 38.000 0.355 0.000 1.076 113 I HN -0.112 nan 8.210 nan 0.000 0.415 114 F N 1.842 121.903 119.950 0.184 0.000 2.063 114 F HA -0.337 4.190 4.527 -0.000 0.000 0.298 114 F C 2.301 178.154 175.800 0.088 0.000 1.109 114 F CA 1.970 60.005 58.000 0.058 0.000 1.212 114 F CB -0.377 38.600 39.000 -0.039 0.000 0.973 114 F HN -0.027 nan 8.300 nan 0.000 0.480 115 L N 1.137 122.537 121.223 0.296 0.000 2.012 115 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 115 L C 2.505 179.418 176.870 0.071 0.000 1.073 115 L CA 2.211 57.157 54.840 0.177 0.000 0.748 115 L CB -1.200 41.003 42.059 0.241 0.000 0.891 115 L HN 0.249 nan 8.230 nan 0.000 0.431 116 K N -1.312 119.158 120.400 0.116 0.000 2.034 116 K HA -0.288 4.032 4.320 -0.000 0.000 0.214 116 K C 2.107 178.657 176.600 -0.084 0.000 1.051 116 K CA 2.393 58.703 56.287 0.038 0.000 0.931 116 K CB -0.290 32.221 32.500 0.019 0.000 0.715 116 K HN 0.536 nan 8.250 nan 0.000 0.446 117 H N 0.017 119.035 119.070 -0.086 0.000 2.333 117 H HA -0.102 4.454 4.556 -0.000 0.000 0.302 117 H C 1.776 176.965 175.328 -0.232 0.000 1.075 117 H CA 1.380 57.344 56.048 -0.140 0.000 1.348 117 H CB -0.242 29.391 29.762 -0.216 0.000 1.393 117 H HN 0.124 nan 8.280 nan 0.000 0.509 118 L N 0.600 121.648 121.223 -0.291 0.000 2.089 118 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 118 L C 1.738 178.489 176.870 -0.199 0.000 1.079 118 L CA 1.586 56.240 54.840 -0.309 0.000 0.758 118 L CB -0.616 41.215 42.059 -0.381 0.000 0.891 118 L HN 0.294 nan 8.230 nan 0.000 0.433 119 L N -1.879 119.270 121.223 -0.125 0.000 2.072 119 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 119 L C 2.579 179.350 176.870 -0.165 0.000 1.079 119 L CA 1.241 56.021 54.840 -0.101 0.000 0.752 119 L CB -0.827 41.239 42.059 0.011 0.000 0.906 119 L HN 0.398 nan 8.230 nan 0.000 0.436 120 H N 0.074 119.041 119.070 -0.171 0.000 2.319 120 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 120 H C 2.077 177.248 175.328 -0.262 0.000 1.092 120 H CA 2.161 58.106 56.048 -0.172 0.000 1.302 120 H CB -0.187 29.464 29.762 -0.184 0.000 1.373 120 H HN -0.022 nan 8.280 nan 0.000 0.497 121 V N 0.645 120.349 119.914 -0.350 0.000 2.261 121 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 121 V C 2.793 178.583 176.094 -0.507 0.000 1.047 121 V CA 1.916 63.929 62.300 -0.479 0.000 1.015 121 V CB -0.730 30.759 31.823 -0.557 0.000 0.642 121 V HN 0.412 nan 8.190 nan 0.000 0.446 122 L N 0.430 121.340 121.223 -0.522 0.000 2.129 122 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 122 L C 2.628 178.899 176.870 -0.998 0.000 1.087 122 L CA 1.656 56.088 54.840 -0.680 0.000 0.757 122 L CB -1.267 40.189 42.059 -1.005 0.000 0.896 122 L HN 0.508 nan 8.230 nan 0.000 0.434 123 G N -0.083 108.069 108.800 -1.079 0.000 2.446 123 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 123 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 123 G C 1.123 175.770 174.900 -0.422 0.000 1.168 123 G CA 1.085 45.730 45.100 -0.757 0.000 0.771 123 G HN 0.302 nan 8.290 nan 0.000 0.551 124 D N 0.177 120.328 120.400 -0.416 0.000 2.078 124 D HA -0.055 4.585 4.640 -0.000 0.000 0.193 124 D C 2.731 178.907 176.300 -0.207 0.000 0.990 124 D CA 0.552 54.380 54.000 -0.288 0.000 0.827 124 D CB -0.227 40.386 40.800 -0.313 0.000 0.975 124 D HN 0.010 nan 8.370 nan 0.000 0.451 125 R N 0.268 120.638 120.500 -0.217 0.000 2.094 125 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 125 R C 2.520 178.783 176.300 -0.062 0.000 1.137 125 R CA 0.801 56.836 56.100 -0.109 0.000 0.943 125 R CB -0.965 29.307 30.300 -0.047 0.000 0.850 125 R HN 0.317 nan 8.270 nan 0.000 0.433 126 L N -0.918 120.246 121.223 -0.099 0.000 2.270 126 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 126 L C 1.518 178.433 176.870 0.076 0.000 1.104 126 L CA 0.667 55.530 54.840 0.039 0.000 0.804 126 L CB -0.445 41.679 42.059 0.109 0.000 0.937 126 L HN 0.444 nan 8.230 nan 0.000 0.450 127 G N 0.504 109.293 108.800 -0.017 0.000 2.488 127 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.237 127 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.237 127 G C 0.677 175.575 174.900 -0.003 0.000 1.209 127 G CA 0.314 45.393 45.100 -0.034 0.000 0.929 127 G HN 0.215 nan 8.290 nan 0.000 0.578 128 T N -1.987 112.490 114.554 -0.129 0.000 3.067 128 T HA 0.045 4.395 4.350 -0.000 0.000 0.261 128 T C 1.841 176.529 174.700 -0.021 0.000 1.110 128 T CA 1.893 63.937 62.100 -0.093 0.000 1.113 128 T CB -0.364 68.401 68.868 -0.171 0.000 0.917 128 T HN 0.646 nan 8.240 nan 0.000 0.499 129 H N 0.198 119.357 119.070 0.148 0.000 2.457 129 H HA 0.127 4.683 4.556 -0.000 0.000 0.294 129 H C 0.640 176.107 175.328 0.232 0.000 1.064 129 H CA 0.078 56.220 56.048 0.158 0.000 1.330 129 H CB -0.789 29.057 29.762 0.141 0.000 1.395 129 H HN 0.457 nan 8.280 nan 0.000 0.541 130 F N 3.855 123.922 119.950 0.194 0.000 2.473 130 F HA -0.129 4.398 4.527 -0.000 0.000 0.405 130 F C 0.501 176.446 175.800 0.241 0.000 0.988 130 F CA -0.599 57.509 58.000 0.179 0.000 1.096 130 F CB 0.038 39.081 39.000 0.071 0.000 0.944 130 F HN -0.087 nan 8.300 nan 0.000 0.530 131 D N 7.002 127.380 120.400 -0.037 0.000 2.508 131 D HA -0.041 4.599 4.640 -0.000 0.000 0.224 131 D C 1.176 177.307 176.300 -0.281 0.000 1.171 131 D CA -0.080 53.881 54.000 -0.065 0.000 1.006 131 D CB -0.566 40.288 40.800 0.089 0.000 1.073 131 D HN 0.524 nan 8.370 nan 0.000 0.513 132 F N 2.732 122.280 119.950 -0.671 0.000 2.043 132 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 132 F C 2.131 177.856 175.800 -0.126 0.000 1.118 132 F CA 2.393 60.066 58.000 -0.545 0.000 1.202 132 F CB -0.510 38.339 39.000 -0.251 0.000 0.965 132 F HN 0.359 nan 8.300 nan 0.000 0.482 133 G N -0.307 108.660 108.800 0.277 0.000 2.631 133 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.219 133 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.219 133 G C 1.842 176.813 174.900 0.119 0.000 1.214 133 G CA 1.732 46.966 45.100 0.223 0.000 0.785 133 G HN 0.726 nan 8.290 nan 0.000 0.596 134 A N -0.086 122.765 122.820 0.050 0.000 1.892 134 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 134 A C 2.221 179.760 177.584 -0.076 0.000 1.188 134 A CA 1.920 53.938 52.037 -0.032 0.000 0.631 134 A CB -0.795 18.159 19.000 -0.075 0.000 0.822 134 A HN 0.555 nan 8.150 nan 0.000 0.447 135 W N -1.393 119.826 121.300 -0.135 0.000 2.353 135 W HA -0.104 4.556 4.660 -0.000 0.000 0.319 135 W C 2.406 178.869 176.519 -0.093 0.000 1.207 135 W CA 1.697 58.977 57.345 -0.108 0.000 1.291 135 W CB -0.963 28.432 29.460 -0.109 0.000 1.159 135 W HN 0.610 nan 8.180 nan 0.000 0.478 136 H N 0.420 119.463 119.070 -0.045 0.000 2.265 136 H HA -0.207 4.349 4.556 -0.000 0.000 0.293 136 H C 1.740 177.065 175.328 -0.005 0.000 1.089 136 H CA 2.546 58.546 56.048 -0.080 0.000 1.244 136 H CB -0.568 29.126 29.762 -0.113 0.000 1.355 136 H HN -0.079 nan 8.280 nan 0.000 0.485 137 D N -1.081 119.348 120.400 0.048 0.000 2.149 137 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 137 D C 2.453 178.707 176.300 -0.077 0.000 0.990 137 D CA 1.292 55.277 54.000 -0.026 0.000 0.839 137 D CB -0.715 40.090 40.800 0.009 0.000 0.948 137 D HN 0.374 nan 8.370 nan 0.000 0.460 138 c N -0.548 117.998 118.600 -0.090 0.000 2.522 138 c HA 0.033 4.603 4.570 -0.000 0.000 0.280 138 c C 2.779 176.797 174.090 -0.120 0.000 1.303 138 c CA 0.063 56.311 56.329 -0.135 0.000 1.709 138 c CB -0.646 41.726 42.510 -0.231 0.000 2.071 138 c HN 0.117 nan 8.230 nan 0.000 0.492 139 V N 0.868 120.742 119.914 -0.067 0.000 2.515 139 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 139 V C 2.285 178.369 176.094 -0.016 0.000 1.058 139 V CA 2.237 64.532 62.300 -0.008 0.000 1.064 139 V CB -0.705 31.208 31.823 0.151 0.000 0.675 139 V HN 0.571 nan 8.190 nan 0.000 0.461 140 D N -0.056 120.303 120.400 -0.068 0.000 2.103 140 D HA -0.278 4.362 4.640 -0.000 0.000 0.190 140 D C 2.233 178.495 176.300 -0.063 0.000 0.997 140 D CA 2.075 56.017 54.000 -0.097 0.000 0.833 140 D CB -0.101 40.565 40.800 -0.222 0.000 0.961 140 D HN 0.562 nan 8.370 nan 0.000 0.447 141 Q N 0.083 119.838 119.800 -0.076 0.000 2.217 141 Q HA -0.188 4.152 4.340 -0.000 0.000 0.209 141 Q C 2.421 178.387 176.000 -0.056 0.000 0.988 141 Q CA 1.305 57.068 55.803 -0.065 0.000 0.878 141 Q CB -0.141 28.555 28.738 -0.070 0.000 0.909 141 Q HN 0.422 nan 8.270 nan 0.000 0.424 142 I N -0.085 120.453 120.570 -0.053 0.000 2.439 142 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 142 I C 2.110 178.215 176.117 -0.021 0.000 1.139 142 I CA 0.596 61.867 61.300 -0.049 0.000 1.438 142 I CB -0.146 37.816 38.000 -0.064 0.000 1.085 142 I HN 0.263 nan 8.210 nan 0.000 0.427 143 I N 0.764 121.344 120.570 0.016 0.000 2.193 143 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 143 I C 2.072 178.177 176.117 -0.021 0.000 1.084 143 I CA 1.303 62.649 61.300 0.077 0.000 1.365 143 I CB -0.496 37.599 38.000 0.157 0.000 1.064 143 I HN 0.215 nan 8.210 nan 0.000 0.410 144 D N 1.147 121.520 120.400 -0.045 0.000 2.190 144 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 144 D C 2.013 178.252 176.300 -0.102 0.000 0.992 144 D CA 1.633 55.582 54.000 -0.085 0.000 0.854 144 D CB -0.486 40.275 40.800 -0.065 0.000 0.936 144 D HN 0.448 nan 8.370 nan 0.000 0.462 145 G N -0.219 108.534 108.800 -0.079 0.000 2.776 145 G HA2 0.008 3.968 3.960 -0.000 0.000 0.209 145 G HA3 0.008 3.968 3.960 -0.000 0.000 0.209 145 G C 1.511 176.354 174.900 -0.095 0.000 1.145 145 G CA 0.080 45.135 45.100 -0.075 0.000 0.791 145 G HN 0.305 nan 8.290 nan 0.000 0.530 146 I N -1.635 118.852 120.570 -0.139 0.000 4.530 146 I HA 0.206 4.376 4.170 -0.000 0.000 0.318 146 I C 1.316 177.178 176.117 -0.425 0.000 1.257 146 I CA -0.423 60.765 61.300 -0.186 0.000 1.301 146 I CB 0.188 38.133 38.000 -0.092 0.000 1.297 146 I HN -0.079 nan 8.210 nan 0.000 0.451 147 K N 0.000 120.035 120.400 -0.608 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 55.737 56.287 -0.916 0.000 0.838 147 K CB 0.000 32.204 32.500 -0.493 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543