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 1ek0_1_A DATA FIRST_RESID 5 DATA SEQUENCE VTSIKLVLLG EAAVGKSSIV LRFVSNDFAE NKEPTIGAAF LTQRVTINEH DATA SEQUENCE TVKFEIWDTA GQERFASLAP XYYRNAQAAL VVYDVTKPQS FIKARHWVKE DATA SEQUENCE LHEQASKDII IALVGNKIDX LQEGGERKVA REEGEKLAEE KGLLFFETSA DATA SEQUENCE KTGENVNDVF LGIGEKIPLK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.101 176.094 0.011 0.000 1.182 5 V CA 0.000 62.313 62.300 0.022 0.000 1.235 5 V CB 0.000 31.826 31.823 0.005 0.000 1.184 6 T N 2.899 117.444 114.554 -0.015 0.000 2.809 6 T HA 0.567 4.922 4.350 0.009 0.000 0.284 6 T C -0.071 174.577 174.700 -0.085 0.000 0.992 6 T CA -0.356 61.719 62.100 -0.042 0.000 0.957 6 T CB 1.594 70.425 68.868 -0.062 0.000 0.942 6 T HN 0.999 nan 8.240 nan 0.000 0.439 7 S N 3.542 119.207 115.700 -0.058 0.000 2.554 7 S HA 0.737 5.212 4.470 0.009 0.000 0.278 7 S C -0.338 174.218 174.600 -0.074 0.000 1.242 7 S CA -0.767 57.394 58.200 -0.065 0.000 1.051 7 S CB 0.269 63.469 63.200 -0.001 0.000 0.986 7 S HN 0.619 nan 8.310 nan 0.000 0.502 8 I N 2.334 122.837 120.570 -0.112 0.000 2.439 8 I HA 0.331 4.506 4.170 0.009 0.000 0.285 8 I C -0.243 175.926 176.117 0.087 0.000 1.021 8 I CA -0.679 60.589 61.300 -0.052 0.000 1.091 8 I CB 1.983 39.877 38.000 -0.176 0.000 1.242 8 I HN 0.601 nan 8.210 nan 0.000 0.439 9 K N 6.934 127.414 120.400 0.133 0.000 2.316 9 K HA 0.517 4.842 4.320 0.009 0.000 0.289 9 K C -0.903 175.833 176.600 0.227 0.000 1.070 9 K CA -0.236 56.174 56.287 0.205 0.000 0.928 9 K CB 1.411 34.041 32.500 0.218 0.000 1.039 9 K HN 0.449 nan 8.250 nan 0.000 0.480 10 L N 3.109 124.482 121.223 0.250 0.000 2.381 10 L HA 0.586 4.931 4.340 0.009 0.000 0.268 10 L C -1.416 175.584 176.870 0.215 0.000 0.997 10 L CA -0.974 54.000 54.840 0.223 0.000 0.818 10 L CB 1.966 44.185 42.059 0.268 0.000 1.310 10 L HN 0.374 nan 8.230 nan 0.000 0.416 11 V N 4.943 124.958 119.914 0.169 0.000 2.735 11 V HA 0.574 4.700 4.120 0.009 0.000 0.310 11 V C -1.044 175.068 176.094 0.031 0.000 1.061 11 V CA -0.533 61.862 62.300 0.159 0.000 0.913 11 V CB 2.116 34.066 31.823 0.212 0.000 1.005 11 V HN 0.657 nan 8.190 nan 0.000 0.428 12 L N 6.956 128.180 121.223 0.001 0.000 2.307 12 L HA 0.672 5.017 4.340 0.009 0.000 0.284 12 L C -0.486 176.292 176.870 -0.153 0.000 1.023 12 L CA 0.058 54.850 54.840 -0.080 0.000 0.810 12 L CB 1.570 43.595 42.059 -0.056 0.000 1.231 12 L HN 0.479 nan 8.230 nan 0.000 0.423 13 L N 2.241 123.296 121.223 -0.281 0.000 2.388 13 L HA 1.031 5.376 4.340 0.009 0.000 0.264 13 L C 0.083 176.710 176.870 -0.405 0.000 0.998 13 L CA -0.575 53.931 54.840 -0.558 0.000 0.817 13 L CB 2.291 43.606 42.059 -1.240 0.000 1.338 13 L HN 0.724 nan 8.230 nan 0.000 0.414 14 G N 0.724 109.396 108.800 -0.213 0.000 2.347 14 G HA2 0.240 4.206 3.960 0.009 0.000 0.303 14 G HA3 0.240 4.206 3.960 0.009 0.000 0.303 14 G C -1.690 173.381 174.900 0.285 0.000 1.481 14 G CA -0.870 44.313 45.100 0.138 0.000 0.914 14 G HN 0.569 nan 8.290 nan 0.000 0.638 15 E N 0.307 120.695 120.200 0.313 0.000 2.459 15 E HA 0.495 4.851 4.350 0.009 0.000 0.264 15 E C 0.982 177.700 176.600 0.197 0.000 1.055 15 E CA 0.681 57.236 56.400 0.258 0.000 0.957 15 E CB 0.766 30.599 29.700 0.221 0.000 0.952 15 E HN 1.459 nan 8.360 nan 0.000 0.448 16 A N 3.258 126.185 122.820 0.179 0.000 2.561 16 A HA 0.394 4.720 4.320 0.009 0.000 0.234 16 A C 1.091 178.749 177.584 0.122 0.000 1.055 16 A CA 0.698 52.824 52.037 0.147 0.000 0.756 16 A CB -0.804 18.280 19.000 0.141 0.000 0.986 16 A HN 1.719 nan 8.150 nan 0.000 0.505 17 A N 0.311 123.193 122.820 0.103 0.000 3.172 17 A HA -0.181 4.144 4.320 0.009 0.000 0.263 17 A C 1.427 179.064 177.584 0.088 0.000 1.215 17 A CA 1.945 54.034 52.037 0.087 0.000 1.065 17 A CB -2.790 16.261 19.000 0.084 0.000 1.148 17 A HN 2.287 nan 8.150 nan 0.000 0.904 18 V N -3.486 116.486 119.914 0.097 0.000 2.970 18 V HA 0.461 4.586 4.120 0.009 0.000 0.260 18 V C 1.926 178.055 176.094 0.058 0.000 1.100 18 V CA 1.617 63.969 62.300 0.088 0.000 1.122 18 V CB -0.389 31.500 31.823 0.110 0.000 0.721 18 V HN 2.516 nan 8.190 nan 0.000 0.483 19 G N -0.022 108.813 108.800 0.058 0.000 2.148 19 G HA2 -0.192 3.774 3.960 0.009 0.000 0.157 19 G HA3 -0.192 3.774 3.960 0.009 0.000 0.157 19 G C 0.531 175.453 174.900 0.036 0.000 1.012 19 G CA 0.225 45.360 45.100 0.058 0.000 0.677 19 G HN 0.464 nan 8.290 nan 0.000 0.506 20 K N 0.571 120.986 120.400 0.025 0.000 2.020 20 K HA -0.090 4.235 4.320 0.009 0.000 0.212 20 K C 2.561 179.170 176.600 0.015 0.000 1.050 20 K CA 1.866 58.158 56.287 0.008 0.000 0.929 20 K CB -0.282 32.218 32.500 0.001 0.000 0.714 20 K HN 0.293 nan 8.250 nan 0.000 0.443 21 S N 0.728 116.436 115.700 0.012 0.000 2.402 21 S HA -0.075 4.401 4.470 0.009 0.000 0.229 21 S C 2.065 176.672 174.600 0.012 0.000 1.021 21 S CA 1.170 59.370 58.200 -0.000 0.000 0.974 21 S CB -0.075 63.116 63.200 -0.015 0.000 0.800 21 S HN 0.220 nan 8.310 nan 0.000 0.484 22 S N 1.513 117.235 115.700 0.037 0.000 2.387 22 S HA 0.095 4.570 4.470 0.009 0.000 0.226 22 S C 1.751 176.415 174.600 0.107 0.000 1.026 22 S CA 0.673 58.924 58.200 0.086 0.000 0.972 22 S CB -0.299 63.008 63.200 0.178 0.000 0.814 22 S HN 0.412 nan 8.310 nan 0.000 0.477 23 I N 1.186 121.803 120.570 0.078 0.000 2.179 23 I HA -0.154 4.021 4.170 0.009 0.000 0.242 23 I C 2.134 178.323 176.117 0.120 0.000 1.088 23 I CA 0.950 62.300 61.300 0.084 0.000 1.357 23 I CB -0.396 37.628 38.000 0.040 0.000 1.051 23 I HN 0.146 nan 8.210 nan 0.000 0.409 24 V N 0.583 120.551 119.914 0.089 0.000 2.343 24 V HA -0.265 3.860 4.120 0.009 0.000 0.247 24 V C 2.359 178.456 176.094 0.005 0.000 1.051 24 V CA 1.589 63.922 62.300 0.055 0.000 1.036 24 V CB -0.565 31.260 31.823 0.003 0.000 0.654 24 V HN 0.372 nan 8.190 nan 0.000 0.451 25 L N 0.543 121.767 121.223 0.002 0.000 2.083 25 L HA -0.122 4.223 4.340 0.009 0.000 0.209 25 L C 2.522 179.388 176.870 -0.006 0.000 1.083 25 L CA 1.990 56.816 54.840 -0.023 0.000 0.752 25 L CB -0.637 41.409 42.059 -0.021 0.000 0.899 25 L HN 0.249 nan 8.230 nan 0.000 0.433 26 R N -0.889 119.642 120.500 0.052 0.000 2.081 26 R HA -0.219 4.126 4.340 0.009 0.000 0.235 26 R C 2.105 178.424 176.300 0.032 0.000 1.131 26 R CA 2.004 58.139 56.100 0.058 0.000 0.960 26 R CB -1.085 29.268 30.300 0.089 0.000 0.856 26 R HN 0.438 nan 8.270 nan 0.000 0.436 27 F N -0.183 119.668 119.950 -0.164 0.000 2.128 27 F HA -0.020 4.512 4.527 0.008 0.000 0.295 27 F C 1.762 177.386 175.800 -0.294 0.000 1.100 27 F CA 1.304 59.121 58.000 -0.304 0.000 1.260 27 F CB -0.441 38.169 39.000 -0.650 0.000 1.009 27 F HN -0.107 nan 8.300 nan 0.000 0.476 28 V N -0.973 118.698 119.914 -0.405 0.000 2.346 28 V HA -0.163 3.963 4.120 0.009 0.000 0.244 28 V C 2.000 177.915 176.094 -0.298 0.000 1.037 28 V CA 2.116 64.142 62.300 -0.456 0.000 1.029 28 V CB -0.560 31.082 31.823 -0.302 0.000 0.663 28 V HN 0.343 nan 8.190 nan 0.000 0.454 29 S N -1.271 114.319 115.700 -0.184 0.000 2.559 29 S HA 0.171 4.646 4.470 0.009 0.000 0.226 29 S C 0.844 175.392 174.600 -0.088 0.000 1.000 29 S CA -0.016 58.108 58.200 -0.125 0.000 0.948 29 S CB -0.254 62.891 63.200 -0.092 0.000 0.870 29 S HN 0.681 nan 8.310 nan 0.000 0.497 30 N N 1.720 120.374 118.700 -0.077 0.000 2.727 30 N HA -0.161 4.584 4.740 0.009 0.000 0.249 30 N C -1.753 173.757 175.510 0.001 0.000 1.048 30 N CA 0.554 53.583 53.050 -0.034 0.000 0.714 30 N CB -0.436 38.024 38.487 -0.045 0.000 0.959 30 N HN 0.293 nan 8.380 nan 0.000 0.544 31 D N -0.308 120.103 120.400 0.019 0.000 2.477 31 D HA 0.574 5.219 4.640 0.009 0.000 0.234 31 D C -0.931 175.451 176.300 0.137 0.000 1.048 31 D CA -0.206 53.824 54.000 0.050 0.000 0.959 31 D CB 1.289 42.090 40.800 0.002 0.000 1.408 31 D HN 0.169 nan 8.370 nan 0.000 0.496 32 F N 0.548 120.484 119.950 -0.024 0.000 2.581 32 F HA 0.621 5.153 4.527 0.008 0.000 0.311 32 F C -1.697 174.094 175.800 -0.015 0.000 1.113 32 F CA -0.727 57.262 58.000 -0.019 0.000 0.935 32 F CB 1.619 40.610 39.000 -0.016 0.000 1.232 32 F HN 0.329 nan 8.300 nan 0.000 0.445 33 A N 4.675 126.915 122.820 -0.967 0.000 2.311 33 A HA 0.477 4.803 4.320 0.009 0.000 0.306 33 A C 0.432 177.450 177.584 -0.943 0.000 1.189 33 A CA -0.407 51.214 52.037 -0.694 0.000 0.791 33 A CB 1.186 19.972 19.000 -0.355 0.000 1.172 33 A HN 0.897 nan 8.150 nan 0.000 0.481 34 E N 2.397 122.263 120.200 -0.557 0.000 2.265 34 E HA -0.123 4.232 4.350 0.009 0.000 0.196 34 E C 0.514 177.013 176.600 -0.168 0.000 0.996 34 E CA 1.866 58.117 56.400 -0.248 0.000 0.832 34 E CB 0.072 29.788 29.700 0.026 0.000 0.756 34 E HN 0.665 nan 8.360 nan 0.000 0.491 35 N N 0.885 119.484 118.700 -0.167 0.000 2.320 35 N HA 0.025 4.770 4.740 0.009 0.000 0.237 35 N C -0.489 174.957 175.510 -0.107 0.000 1.129 35 N CA -0.151 52.840 53.050 -0.099 0.000 0.854 35 N CB 0.398 38.848 38.487 -0.062 0.000 1.083 35 N HN -0.024 nan 8.380 nan 0.000 0.504 36 K N 2.498 122.803 120.400 -0.158 0.000 2.530 36 K HA -0.117 4.208 4.320 0.009 0.000 0.280 36 K C 0.537 177.102 176.600 -0.057 0.000 1.004 36 K CA 0.236 56.452 56.287 -0.120 0.000 1.071 36 K CB 0.461 32.870 32.500 -0.151 0.000 0.876 36 K HN 0.331 nan 8.250 nan 0.000 0.487 37 E N 4.904 125.082 120.200 -0.037 0.000 2.283 37 E HA 0.338 4.693 4.350 0.009 0.000 0.267 37 E C -2.088 174.516 176.600 0.008 0.000 1.045 37 E CA -2.107 54.289 56.400 -0.007 0.000 0.884 37 E CB 0.601 30.302 29.700 0.001 0.000 1.106 37 E HN 0.327 nan 8.360 nan 0.000 0.408 38 P HA 0.028 nan 4.420 nan 0.000 0.266 38 P C -0.917 176.404 177.300 0.035 0.000 1.195 38 P CA 0.044 63.179 63.100 0.058 0.000 0.768 38 P CB 0.591 32.354 31.700 0.105 0.000 0.838 39 T N 3.175 117.731 114.554 0.004 0.000 2.919 39 T HA 0.229 4.584 4.350 0.009 0.000 0.302 39 T C 0.636 175.222 174.700 -0.190 0.000 1.031 39 T CA 0.034 62.091 62.100 -0.071 0.000 1.127 39 T CB 0.038 68.857 68.868 -0.083 0.000 0.952 39 T HN 0.207 nan 8.240 nan 0.000 0.540 40 I N 3.204 123.630 120.570 -0.241 0.000 2.307 40 I HA 0.376 4.551 4.170 0.009 0.000 0.287 40 I C 1.431 177.132 176.117 -0.694 0.000 1.054 40 I CA -0.079 60.942 61.300 -0.466 0.000 1.218 40 I CB 0.112 38.050 38.000 -0.104 0.000 1.398 40 I HN 0.963 nan 8.210 nan 0.000 0.475 41 G N 5.275 113.158 108.800 -1.527 0.000 5.229 41 G HA2 -0.252 3.713 3.960 0.009 0.000 0.250 41 G HA3 -0.252 3.713 3.960 0.009 0.000 0.250 41 G C 0.170 174.860 174.900 -0.350 0.000 1.380 41 G CA 0.258 44.901 45.100 -0.762 0.000 0.933 41 G HN 1.150 nan 8.290 nan 0.000 0.731 42 A N -1.193 121.480 122.820 -0.246 0.000 2.586 42 A HA 0.982 5.307 4.320 0.009 0.000 0.291 42 A C -0.531 177.063 177.584 0.017 0.000 1.062 42 A CA 0.629 52.529 52.037 -0.228 0.000 0.666 42 A CB 0.545 19.083 19.000 -0.771 0.000 1.281 42 A HN 2.435 nan 8.150 nan 0.000 0.421 43 A N 0.027 122.902 122.820 0.092 0.000 2.393 43 A HA 0.777 5.103 4.320 0.009 0.000 0.306 43 A C -1.224 176.380 177.584 0.034 0.000 1.050 43 A CA -0.385 51.717 52.037 0.107 0.000 0.724 43 A CB 0.864 19.863 19.000 -0.000 0.000 1.248 43 A HN 1.751 nan 8.150 nan 0.000 0.424 44 F N 3.486 123.255 119.950 -0.302 0.000 2.421 44 F HA 0.725 5.258 4.527 0.009 0.000 0.337 44 F C -1.022 174.551 175.800 -0.377 0.000 1.105 44 F CA -0.687 56.887 58.000 -0.710 0.000 1.049 44 F CB 0.879 39.202 39.000 -1.128 0.000 1.139 44 F HN 0.370 nan 8.300 nan 0.000 0.479 45 L N 3.764 124.377 121.223 -1.018 0.000 2.415 45 L HA 0.571 4.917 4.340 0.009 0.000 0.256 45 L C -0.416 175.980 176.870 -0.790 0.000 1.010 45 L CA -0.668 53.791 54.840 -0.636 0.000 0.826 45 L CB 1.919 43.761 42.059 -0.361 0.000 1.405 45 L HN 0.733 nan 8.230 nan 0.000 0.410 46 T N -0.611 113.695 114.554 -0.413 0.000 2.906 46 T HA 0.802 5.157 4.350 0.009 0.000 0.295 46 T C -0.821 173.757 174.700 -0.204 0.000 1.061 46 T CA -0.690 61.248 62.100 -0.271 0.000 1.000 46 T CB 2.910 71.703 68.868 -0.125 0.000 1.103 46 T HN 0.466 nan 8.240 nan 0.000 0.486 47 Q N 0.452 120.176 119.800 -0.127 0.000 2.391 47 Q HA 0.555 4.900 4.340 0.009 0.000 0.279 47 Q C -1.735 174.253 176.000 -0.020 0.000 1.028 47 Q CA -0.536 55.129 55.803 -0.230 0.000 0.836 47 Q CB 1.991 30.317 28.738 -0.686 0.000 1.414 47 Q HN 0.809 nan 8.270 nan 0.000 0.397 48 R N 1.078 121.537 120.500 -0.068 0.000 2.664 48 R HA 0.876 5.221 4.340 0.009 0.000 0.286 48 R C -0.997 175.330 176.300 0.045 0.000 0.967 48 R CA -0.889 55.223 56.100 0.019 0.000 0.933 48 R CB 2.075 32.364 30.300 -0.018 0.000 1.146 48 R HN 0.400 nan 8.270 nan 0.000 0.468 49 V N 1.090 121.085 119.914 0.134 0.000 2.876 49 V HA 0.385 4.511 4.120 0.009 0.000 0.312 49 V C -0.342 175.816 176.094 0.106 0.000 1.085 49 V CA -0.833 61.561 62.300 0.156 0.000 0.945 49 V CB 2.561 34.584 31.823 0.334 0.000 1.017 49 V HN 0.773 nan 8.190 nan 0.000 0.428 50 T N 5.021 119.627 114.554 0.087 0.000 2.799 50 T HA 0.666 5.021 4.350 0.009 0.000 0.286 50 T C -0.325 174.433 174.700 0.097 0.000 0.973 50 T CA 0.016 62.161 62.100 0.076 0.000 1.035 50 T CB 0.442 69.338 68.868 0.047 0.000 0.932 50 T HN 0.412 nan 8.240 nan 0.000 0.469 51 I N 4.038 124.680 120.570 0.120 0.000 2.466 51 I HA 0.277 4.452 4.170 0.009 0.000 0.279 51 I C 0.899 177.123 176.117 0.177 0.000 1.033 51 I CA -0.546 60.833 61.300 0.132 0.000 1.123 51 I CB 0.797 38.865 38.000 0.113 0.000 1.237 51 I HN 0.860 nan 8.210 nan 0.000 0.460 52 N N 4.055 122.823 118.700 0.112 0.000 1.424 52 N HA -0.314 4.432 4.740 0.009 0.000 0.147 52 N C 1.135 176.656 175.510 0.019 0.000 0.709 52 N CA 2.059 55.152 53.050 0.072 0.000 1.052 52 N CB -0.427 38.117 38.487 0.095 0.000 1.281 52 N HN 0.793 nan 8.380 nan 0.000 0.478 53 E N 1.396 121.550 120.200 -0.076 0.000 2.474 53 E HA 0.001 4.356 4.350 0.009 0.000 0.195 53 E C -0.260 176.247 176.600 -0.154 0.000 1.039 53 E CA 0.519 56.838 56.400 -0.134 0.000 0.881 53 E CB -0.282 29.306 29.700 -0.187 0.000 0.970 53 E HN 0.502 nan 8.360 nan 0.000 0.486 54 H N 1.216 120.288 119.070 0.003 0.000 2.652 54 H HA 0.244 4.806 4.556 0.009 0.000 0.349 54 H C -0.336 174.989 175.328 -0.005 0.000 1.099 54 H CA 0.202 56.248 56.048 -0.002 0.000 1.417 54 H CB 1.099 30.860 29.762 -0.002 0.000 1.457 54 H HN -0.089 nan 8.280 nan 0.000 0.568 55 T N 3.373 117.990 114.554 0.105 0.000 2.767 55 T HA 0.260 4.615 4.350 0.009 0.000 0.284 55 T C 0.173 174.883 174.700 0.017 0.000 0.973 55 T CA -0.659 61.471 62.100 0.049 0.000 0.996 55 T CB 0.795 69.674 68.868 0.019 0.000 0.927 55 T HN 0.222 nan 8.240 nan 0.000 0.456 56 V N 4.628 124.533 119.914 -0.015 0.000 2.347 56 V HA 0.410 4.535 4.120 0.009 0.000 0.280 56 V C 0.241 176.213 176.094 -0.204 0.000 1.021 56 V CA -0.821 61.390 62.300 -0.149 0.000 0.847 56 V CB 1.264 32.969 31.823 -0.196 0.000 0.990 56 V HN 0.706 nan 8.190 nan 0.000 0.444 57 K N 4.964 125.231 120.400 -0.222 0.000 2.281 57 K HA 0.496 4.822 4.320 0.009 0.000 0.272 57 K C -1.168 175.308 176.600 -0.207 0.000 1.048 57 K CA -0.487 55.720 56.287 -0.133 0.000 0.898 57 K CB 0.559 33.028 32.500 -0.052 0.000 1.128 57 K HN 0.444 nan 8.250 nan 0.000 0.460 58 F N 2.980 122.952 119.950 0.036 0.000 2.420 58 F HA 0.169 4.702 4.527 0.010 0.000 0.352 58 F C 0.537 176.299 175.800 -0.063 0.000 1.108 58 F CA -0.221 57.803 58.000 0.040 0.000 1.162 58 F CB 1.090 40.163 39.000 0.122 0.000 1.118 58 F HN 0.394 nan 8.300 nan 0.000 0.510 59 E N 5.291 125.553 120.200 0.104 0.000 2.055 59 E HA 0.364 4.719 4.350 0.009 0.000 0.274 59 E C -0.718 175.765 176.600 -0.194 0.000 0.949 59 E CA -0.270 56.094 56.400 -0.059 0.000 0.775 59 E CB 1.299 31.125 29.700 0.211 0.000 1.097 59 E HN 0.486 nan 8.360 nan 0.000 0.404 60 I N 2.558 122.752 120.570 -0.626 0.000 2.339 60 I HA 0.258 4.433 4.170 0.009 0.000 0.290 60 I C -0.577 175.238 176.117 -0.504 0.000 0.994 60 I CA -0.695 60.393 61.300 -0.353 0.000 1.191 60 I CB 0.886 38.746 38.000 -0.233 0.000 1.343 60 I HN 0.393 nan 8.210 nan 0.000 0.458 61 W N 5.402 126.687 121.300 -0.025 0.000 2.308 61 W HA 0.240 4.903 4.660 0.004 0.000 0.311 61 W C 0.033 176.470 176.519 -0.136 0.000 1.088 61 W CA -0.484 56.829 57.345 -0.053 0.000 1.309 61 W CB 0.892 30.360 29.460 0.013 0.000 1.229 61 W HN 0.375 nan 8.180 nan 0.000 0.427 62 D N 3.672 124.116 120.400 0.074 0.000 2.428 62 D HA 0.095 4.741 4.640 0.009 0.000 0.221 62 D C 0.347 176.617 176.300 -0.049 0.000 1.123 62 D CA -0.172 53.826 54.000 -0.003 0.000 0.869 62 D CB 0.630 41.411 40.800 -0.032 0.000 1.032 62 D HN 0.234 nan 8.370 nan 0.000 0.506 63 T N 0.727 115.239 114.554 -0.070 0.000 2.904 63 T HA 0.610 4.966 4.350 0.009 0.000 0.290 63 T C 0.481 175.156 174.700 -0.041 0.000 1.018 63 T CA -0.932 61.103 62.100 -0.108 0.000 1.075 63 T CB 1.391 70.242 68.868 -0.029 0.000 0.986 63 T HN 0.387 nan 8.240 nan 0.000 0.523 64 A N 1.274 124.064 122.820 -0.049 0.000 2.409 64 A HA 0.586 4.911 4.320 0.009 0.000 0.262 64 A C 1.408 179.104 177.584 0.186 0.000 1.113 64 A CA -0.275 51.776 52.037 0.024 0.000 0.790 64 A CB -0.080 18.828 19.000 -0.155 0.000 1.046 64 A HN 1.187 nan 8.150 nan 0.000 0.496 65 G N 1.148 110.067 108.800 0.199 0.000 2.939 65 G HA2 0.134 4.100 3.960 0.009 0.000 0.210 65 G HA3 0.134 4.100 3.960 0.009 0.000 0.210 65 G C 0.546 175.606 174.900 0.267 0.000 1.160 65 G CA -0.146 45.104 45.100 0.250 0.000 0.770 65 G HN 0.796 nan 8.290 nan 0.000 0.543 66 Q N 0.582 120.550 119.800 0.280 0.000 2.349 66 Q HA 0.038 4.384 4.340 0.009 0.000 0.287 66 Q C 1.020 177.137 176.000 0.195 0.000 1.044 66 Q CA -0.247 55.691 55.803 0.225 0.000 0.918 66 Q CB 0.944 29.820 28.738 0.231 0.000 1.242 66 Q HN 0.083 nan 8.270 nan 0.000 0.405 67 E N 3.124 123.388 120.200 0.106 0.000 2.160 67 E HA -0.227 4.129 4.350 0.009 0.000 0.195 67 E C 1.708 178.305 176.600 -0.004 0.000 0.991 67 E CA 1.335 57.775 56.400 0.067 0.000 0.810 67 E CB 0.092 29.811 29.700 0.031 0.000 0.742 67 E HN 0.639 nan 8.360 nan 0.000 0.466 68 R N -0.969 119.454 120.500 -0.127 0.000 2.241 68 R HA -0.102 4.243 4.340 0.009 0.000 0.224 68 R C 1.224 177.254 176.300 -0.450 0.000 1.101 68 R CA 1.206 57.106 56.100 -0.333 0.000 0.995 68 R CB -0.515 29.491 30.300 -0.489 0.000 0.870 68 R HN 0.065 nan 8.270 nan 0.000 0.463 69 F N 0.412 120.414 119.950 0.087 0.000 2.639 69 F HA 0.461 4.994 4.527 0.009 0.000 0.302 69 F C 2.010 177.889 175.800 0.132 0.000 1.097 69 F CA -0.420 57.643 58.000 0.104 0.000 1.294 69 F CB 0.556 39.626 39.000 0.116 0.000 1.027 69 F HN 0.059 nan 8.300 nan 0.000 0.550 70 A N 0.075 123.038 122.820 0.239 0.000 2.019 70 A HA -0.176 4.150 4.320 0.009 0.000 0.219 70 A C 2.301 180.014 177.584 0.215 0.000 1.164 70 A CA 1.940 54.125 52.037 0.248 0.000 0.644 70 A CB -0.841 18.253 19.000 0.157 0.000 0.805 70 A HN 0.343 nan 8.150 nan 0.000 0.449 71 S N -0.654 115.134 115.700 0.146 0.000 2.603 71 S HA 0.166 4.642 4.470 0.009 0.000 0.220 71 S C 1.456 176.098 174.600 0.069 0.000 0.967 71 S CA 0.544 58.799 58.200 0.092 0.000 0.920 71 S CB -0.465 62.763 63.200 0.046 0.000 0.773 71 S HN 0.469 nan 8.310 nan 0.000 0.529 72 L N 0.533 121.835 121.223 0.131 0.000 2.341 72 L HA 0.198 4.543 4.340 0.009 0.000 0.214 72 L C 3.029 179.904 176.870 0.008 0.000 1.115 72 L CA 0.694 55.565 54.840 0.051 0.000 0.820 72 L CB -0.798 41.385 42.059 0.206 0.000 0.944 72 L HN 0.434 nan 8.230 nan 0.000 0.452 73 A N 0.412 123.351 122.820 0.199 0.000 1.892 73 A HA -0.084 4.241 4.320 0.009 0.000 0.218 73 A C -1.081 176.440 177.584 -0.106 0.000 1.188 73 A CA 1.029 53.232 52.037 0.277 0.000 0.631 73 A CB -1.790 17.557 19.000 0.578 0.000 0.822 73 A HN 0.218 nan 8.150 nan 0.000 0.447 77 Y N 1.577 121.947 120.300 0.117 0.000 2.500 77 Y HA 0.288 4.843 4.550 0.008 0.000 0.270 77 Y C 2.080 178.033 175.900 0.088 0.000 1.134 77 Y CA 0.181 58.346 58.100 0.109 0.000 1.293 77 Y CB -0.686 37.829 38.460 0.091 0.000 1.063 77 Y HN 0.081 nan 8.280 nan 0.000 0.534 78 R N 2.145 122.666 120.500 0.036 0.000 2.113 78 R HA -0.219 4.126 4.340 0.009 0.000 0.244 78 R C 0.564 176.935 176.300 0.119 0.000 1.142 78 R CA 2.228 58.359 56.100 0.051 0.000 0.953 78 R CB -0.950 29.299 30.300 -0.085 0.000 0.860 78 R HN 0.512 nan 8.270 nan 0.000 0.438 79 N N 0.549 119.319 118.700 0.117 0.000 2.338 79 N HA 0.186 4.931 4.740 0.009 0.000 0.251 79 N C -0.655 174.950 175.510 0.159 0.000 1.199 79 N CA 0.149 53.273 53.050 0.123 0.000 0.879 79 N CB 0.944 39.490 38.487 0.098 0.000 1.159 79 N HN 0.344 nan 8.380 nan 0.000 0.514 80 A N 0.791 123.729 122.820 0.197 0.000 2.477 80 A HA 0.117 4.443 4.320 0.009 0.000 0.246 80 A C 1.030 178.706 177.584 0.153 0.000 1.078 80 A CA -0.135 52.023 52.037 0.203 0.000 0.770 80 A CB 0.461 19.597 19.000 0.227 0.000 1.011 80 A HN 0.367 nan 8.150 nan 0.000 0.494 81 Q N 0.431 120.316 119.800 0.142 0.000 2.354 81 Q HA 0.293 4.639 4.340 0.009 0.000 0.203 81 Q C 0.417 176.481 176.000 0.106 0.000 0.933 81 Q CA 0.982 56.851 55.803 0.110 0.000 0.901 81 Q CB 0.261 29.056 28.738 0.095 0.000 1.007 81 Q HN 0.864 nan 8.270 nan 0.000 0.495 82 A N 0.081 122.974 122.820 0.120 0.000 2.549 82 A HA 0.805 5.131 4.320 0.009 0.000 0.297 82 A C -1.643 175.987 177.584 0.076 0.000 1.061 82 A CA -0.515 51.579 52.037 0.096 0.000 0.690 82 A CB 1.632 20.698 19.000 0.110 0.000 1.287 82 A HN 0.097 nan 8.150 nan 0.000 0.402 83 A N 1.479 124.318 122.820 0.031 0.000 2.414 83 A HA 0.749 5.074 4.320 0.009 0.000 0.306 83 A C -1.096 176.450 177.584 -0.063 0.000 1.054 83 A CA -0.437 51.593 52.037 -0.012 0.000 0.724 83 A CB 0.945 19.929 19.000 -0.025 0.000 1.267 83 A HN 0.857 nan 8.150 nan 0.000 0.418 84 L N 2.479 123.634 121.223 -0.113 0.000 2.272 84 L HA 0.459 4.805 4.340 0.009 0.000 0.289 84 L C -0.756 176.047 176.870 -0.112 0.000 1.032 84 L CA -0.880 53.874 54.840 -0.143 0.000 0.810 84 L CB 1.552 43.465 42.059 -0.242 0.000 1.205 84 L HN 0.414 nan 8.230 nan 0.000 0.422 85 V N 4.951 124.838 119.914 -0.046 0.000 2.318 85 V HA 0.269 4.394 4.120 0.009 0.000 0.271 85 V C 0.203 176.345 176.094 0.081 0.000 1.030 85 V CA -0.470 61.825 62.300 -0.008 0.000 0.844 85 V CB 1.698 33.564 31.823 0.072 0.000 1.015 85 V HN 0.432 nan 8.190 nan 0.000 0.460 86 V N 6.753 126.698 119.914 0.053 0.000 2.483 86 V HA 0.577 4.702 4.120 0.009 0.000 0.295 86 V C -0.401 175.819 176.094 0.210 0.000 1.035 86 V CA -0.645 61.692 62.300 0.061 0.000 0.896 86 V CB 1.229 33.040 31.823 -0.020 0.000 0.986 86 V HN 0.847 nan 8.190 nan 0.000 0.447 87 Y N 0.974 121.352 120.300 0.129 0.000 2.693 87 Y HA 0.835 5.390 4.550 0.008 0.000 0.331 87 Y C -0.761 175.210 175.900 0.119 0.000 1.092 87 Y CA -1.666 56.533 58.100 0.166 0.000 1.131 87 Y CB 1.366 39.994 38.460 0.280 0.000 1.318 87 Y HN 0.502 nan 8.280 nan 0.000 0.510 88 D N 0.886 121.438 120.400 0.253 0.000 2.344 88 D HA 0.200 4.845 4.640 0.009 0.000 0.239 88 D C 0.844 177.265 176.300 0.202 0.000 1.064 88 D CA -0.600 53.469 54.000 0.115 0.000 0.829 88 D CB 2.106 42.980 40.800 0.123 0.000 1.129 88 D HN 0.715 nan 8.370 nan 0.000 0.506 89 V N 2.127 122.086 119.914 0.075 0.000 3.026 89 V HA -0.094 4.032 4.120 0.009 0.000 0.265 89 V C 1.469 177.621 176.094 0.096 0.000 1.121 89 V CA 2.046 64.426 62.300 0.134 0.000 1.142 89 V CB -1.386 30.465 31.823 0.047 0.000 0.730 89 V HN 0.693 nan 8.190 nan 0.000 0.503 90 T N -3.591 111.011 114.554 0.080 0.000 3.086 90 T HA 0.263 4.619 4.350 0.009 0.000 0.250 90 T C 0.571 175.316 174.700 0.075 0.000 1.074 90 T CA -0.216 61.920 62.100 0.060 0.000 0.988 90 T CB -0.071 68.823 68.868 0.044 0.000 0.988 90 T HN 0.448 nan 8.240 nan 0.000 0.530 91 K N 2.234 122.701 120.400 0.111 0.000 2.626 91 K HA 0.290 4.615 4.320 0.009 0.000 0.223 91 K C -2.472 174.211 176.600 0.139 0.000 0.992 91 K CA -1.949 54.408 56.287 0.115 0.000 1.024 91 K CB 2.286 34.860 32.500 0.124 0.000 1.225 91 K HN -0.041 nan 8.250 nan 0.000 0.498 92 P HA -0.216 nan 4.420 nan 0.000 0.218 92 P C 1.274 178.654 177.300 0.133 0.000 1.148 92 P CA 0.989 64.152 63.100 0.106 0.000 0.822 92 P CB 0.515 32.254 31.700 0.066 0.000 0.784 93 Q N 0.877 120.743 119.800 0.111 0.000 2.135 93 Q HA -0.154 4.191 4.340 0.009 0.000 0.204 93 Q C 2.170 178.247 176.000 0.129 0.000 0.981 93 Q CA 2.422 58.287 55.803 0.103 0.000 0.856 93 Q CB -0.511 28.282 28.738 0.092 0.000 0.902 93 Q HN 0.340 nan 8.270 nan 0.000 0.425 94 S N -0.739 115.067 115.700 0.177 0.000 2.423 94 S HA -0.102 4.373 4.470 0.009 0.000 0.231 94 S C 1.738 176.489 174.600 0.252 0.000 1.014 94 S CA 0.645 58.983 58.200 0.229 0.000 0.965 94 S CB -0.548 62.816 63.200 0.274 0.000 0.785 94 S HN 0.401 nan 8.310 nan 0.000 0.495 95 F N 2.130 122.072 119.950 -0.013 0.000 2.293 95 F HA 0.285 4.817 4.527 0.009 0.000 0.297 95 F C 1.741 177.429 175.800 -0.186 0.000 1.089 95 F CA 0.166 58.021 58.000 -0.241 0.000 1.377 95 F CB -0.341 38.410 39.000 -0.415 0.000 1.051 95 F HN 0.134 nan 8.300 nan 0.000 0.511 96 I N 0.223 120.723 120.570 -0.118 0.000 2.163 96 I HA -0.330 3.845 4.170 0.009 0.000 0.243 96 I C 2.417 178.332 176.117 -0.337 0.000 1.085 96 I CA 1.526 62.657 61.300 -0.282 0.000 1.347 96 I CB -0.502 37.429 38.000 -0.115 0.000 1.044 96 I HN -0.007 nan 8.210 nan 0.000 0.408 97 K N 1.581 121.942 120.400 -0.065 0.000 2.097 97 K HA -0.125 4.200 4.320 0.009 0.000 0.206 97 K C 2.017 178.663 176.600 0.077 0.000 1.049 97 K CA 1.761 58.082 56.287 0.057 0.000 0.933 97 K CB -0.547 32.056 32.500 0.172 0.000 0.717 97 K HN 0.306 nan 8.250 nan 0.000 0.442 98 A N 0.914 123.766 122.820 0.053 0.000 1.908 98 A HA -0.189 4.136 4.320 0.009 0.000 0.218 98 A C 2.138 179.672 177.584 -0.084 0.000 1.181 98 A CA 1.775 53.863 52.037 0.085 0.000 0.627 98 A CB -0.488 18.534 19.000 0.037 0.000 0.818 98 A HN 0.385 nan 8.150 nan 0.000 0.445 99 R N -1.285 118.989 120.500 -0.378 0.000 2.091 99 R HA -0.166 4.179 4.340 0.009 0.000 0.238 99 R C 2.062 178.231 176.300 -0.218 0.000 1.136 99 R CA 1.837 57.703 56.100 -0.391 0.000 0.959 99 R CB -0.588 29.372 30.300 -0.567 0.000 0.856 99 R HN 0.790 nan 8.270 nan 0.000 0.437 100 H N -1.533 117.459 119.070 -0.129 0.000 2.389 100 H HA -0.121 4.440 4.556 0.008 0.000 0.299 100 H C 1.681 176.919 175.328 -0.150 0.000 1.081 100 H CA 1.081 57.030 56.048 -0.164 0.000 1.345 100 H CB -0.032 29.585 29.762 -0.242 0.000 1.393 100 H HN 0.298 nan 8.280 nan 0.000 0.520 101 W N 0.355 121.692 121.300 0.062 0.000 2.363 101 W HA -0.179 4.486 4.660 0.007 0.000 0.296 101 W C 2.244 178.748 176.519 -0.025 0.000 1.212 101 W CA 0.749 58.105 57.345 0.018 0.000 1.260 101 W CB -0.163 29.312 29.460 0.025 0.000 1.131 101 W HN -0.033 nan 8.180 nan 0.000 0.530 102 V N 0.465 120.504 119.914 0.209 0.000 2.358 102 V HA -0.315 3.810 4.120 0.009 0.000 0.246 102 V C 2.197 178.339 176.094 0.080 0.000 1.047 102 V CA 2.084 64.446 62.300 0.103 0.000 1.035 102 V CB -0.799 31.033 31.823 0.014 0.000 0.658 102 V HN 0.155 nan 8.190 nan 0.000 0.452 103 K N 0.184 120.618 120.400 0.058 0.000 2.057 103 K HA -0.240 4.085 4.320 0.009 0.000 0.206 103 K C 2.224 178.870 176.600 0.077 0.000 1.050 103 K CA 1.860 58.183 56.287 0.060 0.000 0.935 103 K CB -0.084 32.439 32.500 0.039 0.000 0.715 103 K HN 0.585 nan 8.250 nan 0.000 0.439 104 E N 0.595 120.829 120.200 0.058 0.000 2.110 104 E HA -0.176 4.179 4.350 0.009 0.000 0.193 104 E C 1.982 178.604 176.600 0.037 0.000 0.988 104 E CA 0.907 57.330 56.400 0.039 0.000 0.804 104 E CB -0.018 29.668 29.700 -0.024 0.000 0.745 104 E HN 0.321 nan 8.360 nan 0.000 0.458 105 L N -0.152 121.101 121.223 0.049 0.000 2.141 105 L HA -0.150 4.195 4.340 0.009 0.000 0.209 105 L C 2.470 179.379 176.870 0.066 0.000 1.094 105 L CA 1.087 55.900 54.840 -0.045 0.000 0.763 105 L CB -0.369 41.680 42.059 -0.017 0.000 0.908 105 L HN 0.242 nan 8.230 nan 0.000 0.437 106 H N 0.086 119.157 119.070 0.002 0.000 2.423 106 H HA -0.105 4.458 4.556 0.011 0.000 0.297 106 H C 2.142 177.482 175.328 0.020 0.000 1.075 106 H CA 1.333 57.388 56.048 0.013 0.000 1.342 106 H CB 0.258 30.027 29.762 0.013 0.000 1.395 106 H HN 0.327 nan 8.280 nan 0.000 0.530 107 E N -0.606 119.644 120.200 0.082 0.000 2.076 107 E HA -0.098 4.257 4.350 0.009 0.000 0.190 107 E C 1.542 178.169 176.600 0.045 0.000 0.979 107 E CA 0.869 57.296 56.400 0.045 0.000 0.807 107 E CB 0.283 30.015 29.700 0.054 0.000 0.761 107 E HN 0.488 nan 8.360 nan 0.000 0.454 108 Q N -0.761 119.087 119.800 0.079 0.000 2.353 108 Q HA 0.272 4.617 4.340 0.009 0.000 0.240 108 Q C 0.592 176.726 176.000 0.223 0.000 0.868 108 Q CA 0.127 56.030 55.803 0.166 0.000 0.944 108 Q CB 1.058 29.958 28.738 0.270 0.000 1.104 108 Q HN 0.049 nan 8.270 nan 0.000 0.531 109 A N 1.159 124.053 122.820 0.123 0.000 2.257 109 A HA 0.486 4.811 4.320 0.009 0.000 0.290 109 A C 0.225 177.871 177.584 0.104 0.000 1.201 109 A CA -0.375 51.768 52.037 0.176 0.000 0.863 109 A CB 0.296 19.333 19.000 0.062 0.000 1.256 109 A HN 0.102 nan 8.150 nan 0.000 0.506 110 S N 0.472 116.237 115.700 0.108 0.000 2.560 110 S HA 0.088 4.563 4.470 0.009 0.000 0.284 110 S C 0.847 175.458 174.600 0.019 0.000 1.327 110 S CA -0.445 57.793 58.200 0.063 0.000 1.055 110 S CB 0.616 63.860 63.200 0.073 0.000 0.868 110 S HN 0.538 nan 8.310 nan 0.000 0.506 111 K N 1.853 122.248 120.400 -0.009 0.000 2.360 111 K HA -0.082 4.243 4.320 0.009 0.000 0.201 111 K C 0.900 177.490 176.600 -0.017 0.000 1.046 111 K CA 0.874 57.129 56.287 -0.053 0.000 0.945 111 K CB -0.389 32.080 32.500 -0.052 0.000 0.750 111 K HN 0.755 nan 8.250 nan 0.000 0.464 112 D N -0.558 119.852 120.400 0.017 0.000 2.463 112 D HA 0.017 4.662 4.640 0.009 0.000 0.224 112 D C 0.521 176.852 176.300 0.052 0.000 1.174 112 D CA -0.429 53.592 54.000 0.034 0.000 0.829 112 D CB -0.529 40.291 40.800 0.032 0.000 0.993 112 D HN 0.081 nan 8.370 nan 0.000 0.497 113 I N 0.755 121.361 120.570 0.059 0.000 2.754 113 I HA 0.108 4.283 4.170 0.009 0.000 0.285 113 I C -0.131 176.034 176.117 0.080 0.000 1.166 113 I CA -0.342 61.003 61.300 0.075 0.000 1.417 113 I CB 0.659 38.706 38.000 0.080 0.000 1.382 113 I HN -0.112 nan 8.210 nan 0.000 0.588 114 I N 8.225 128.841 120.570 0.076 0.000 2.336 114 I HA 0.315 4.490 4.170 0.009 0.000 0.292 114 I C -0.395 175.761 176.117 0.065 0.000 0.991 114 I CA -0.432 60.912 61.300 0.073 0.000 1.227 114 I CB 1.169 39.212 38.000 0.071 0.000 1.366 114 I HN 0.403 nan 8.210 nan 0.000 0.466 115 I N 5.727 126.337 120.570 0.066 0.000 2.404 115 I HA 0.536 4.712 4.170 0.009 0.000 0.293 115 I C 0.097 176.253 176.117 0.065 0.000 0.992 115 I CA -0.512 60.820 61.300 0.054 0.000 1.149 115 I CB 1.893 39.929 38.000 0.059 0.000 1.315 115 I HN 0.573 nan 8.210 nan 0.000 0.446 116 A N 6.624 129.476 122.820 0.054 0.000 2.288 116 A HA 0.678 5.003 4.320 0.009 0.000 0.320 116 A C -0.938 176.710 177.584 0.105 0.000 1.217 116 A CA -0.506 51.594 52.037 0.105 0.000 0.840 116 A CB 1.092 20.160 19.000 0.112 0.000 1.179 116 A HN 0.628 nan 8.150 nan 0.000 0.504 117 L N 3.794 125.128 121.223 0.186 0.000 2.276 117 L HA 0.609 4.954 4.340 0.009 0.000 0.286 117 L C -0.818 176.169 176.870 0.195 0.000 1.061 117 L CA 0.176 55.182 54.840 0.276 0.000 0.807 117 L CB 1.286 43.610 42.059 0.441 0.000 1.177 117 L HN 0.384 nan 8.230 nan 0.000 0.429 118 V N 4.950 124.917 119.914 0.088 0.000 2.443 118 V HA 0.560 4.685 4.120 0.009 0.000 0.293 118 V C 0.496 176.321 176.094 -0.447 0.000 1.021 118 V CA -0.490 61.709 62.300 -0.168 0.000 0.848 118 V CB 1.409 33.126 31.823 -0.175 0.000 0.998 118 V HN 0.892 nan 8.190 nan 0.000 0.424 119 G N 2.972 111.366 108.800 -0.676 0.000 2.393 119 G HA2 0.415 4.380 3.960 0.009 0.000 0.311 119 G HA3 0.415 4.380 3.960 0.009 0.000 0.311 119 G C -0.377 174.213 174.900 -0.517 0.000 1.067 119 G CA -0.246 44.186 45.100 -1.112 0.000 1.000 119 G HN 0.603 nan 8.290 nan 0.000 0.422 120 N N 1.129 119.587 118.700 -0.404 0.000 2.476 120 N HA 0.352 5.097 4.740 0.009 0.000 0.276 120 N C 0.659 176.095 175.510 -0.123 0.000 1.204 120 N CA -0.606 52.323 53.050 -0.202 0.000 0.974 120 N CB 0.641 39.047 38.487 -0.135 0.000 1.204 120 N HN 0.507 nan 8.380 nan 0.000 0.543 121 K N 0.035 120.385 120.400 -0.083 0.000 3.338 121 K HA -0.134 4.191 4.320 0.009 0.000 0.292 121 K C 0.951 177.517 176.600 -0.056 0.000 1.268 121 K CA 0.849 57.104 56.287 -0.053 0.000 0.853 121 K CB -2.236 30.257 32.500 -0.012 0.000 1.342 121 K HN 0.675 nan 8.250 nan 0.000 0.501 122 I N -0.488 120.039 120.570 -0.072 0.000 2.700 122 I HA -0.143 4.032 4.170 0.009 0.000 0.261 122 I C 1.162 177.248 176.117 -0.052 0.000 1.219 122 I CA 0.808 62.075 61.300 -0.055 0.000 1.463 122 I CB -0.605 37.361 38.000 -0.057 0.000 1.092 122 I HN 0.174 nan 8.210 nan 0.000 0.452 126 Q N 0.263 120.053 119.800 -0.018 0.000 2.194 126 Q HA 0.293 4.638 4.340 0.009 0.000 0.214 126 Q C 0.219 176.210 176.000 -0.014 0.000 0.838 126 Q CA 0.222 56.015 55.803 -0.016 0.000 0.972 126 Q CB 1.780 30.504 28.738 -0.022 0.000 1.131 126 Q HN 0.447 nan 8.270 nan 0.000 0.498 127 E N 0.158 120.351 120.200 -0.012 0.000 4.106 127 E HA 0.282 4.638 4.350 0.009 0.000 0.167 127 E C 0.052 176.650 176.600 -0.002 0.000 1.009 127 E CA -0.506 55.890 56.400 -0.007 0.000 1.003 127 E CB -0.245 29.450 29.700 -0.009 0.000 1.840 127 E HN 0.080 nan 8.360 nan 0.000 0.386 128 G N 0.642 109.443 108.800 0.002 0.000 3.161 128 G HA2 0.487 4.453 3.960 0.009 0.000 0.293 128 G HA3 0.487 4.453 3.960 0.009 0.000 0.293 128 G C -0.193 174.711 174.900 0.008 0.000 0.893 128 G CA 0.304 45.407 45.100 0.005 0.000 1.756 128 G HN 0.279 nan 8.290 nan 0.000 0.549 129 G N 0.532 109.335 108.800 0.005 0.000 2.719 129 G HA2 0.567 4.533 3.960 0.009 0.000 0.298 129 G HA3 0.567 4.533 3.960 0.009 0.000 0.298 129 G C -1.007 173.898 174.900 0.007 0.000 1.411 129 G CA -0.646 44.459 45.100 0.008 0.000 0.991 129 G HN 0.287 nan 8.290 nan 0.000 0.509 130 E N 0.752 120.959 120.200 0.011 0.000 2.134 130 E HA 0.229 4.584 4.350 0.009 0.000 0.278 130 E C 0.046 176.652 176.600 0.010 0.000 0.959 130 E CA -0.682 55.724 56.400 0.010 0.000 0.783 130 E CB 1.941 31.648 29.700 0.012 0.000 1.095 130 E HN 0.435 nan 8.360 nan 0.000 0.399 131 R N 3.615 124.118 120.500 0.005 0.000 2.343 131 R HA 0.040 4.385 4.340 0.009 0.000 0.326 131 R C 0.279 176.578 176.300 -0.002 0.000 1.055 131 R CA 0.292 56.394 56.100 0.004 0.000 0.961 131 R CB 0.267 30.566 30.300 -0.001 0.000 0.978 131 R HN 0.418 nan 8.270 nan 0.000 0.443 132 K N 3.052 123.454 120.400 0.004 0.000 2.373 132 K HA 0.150 4.475 4.320 0.009 0.000 0.202 132 K C -0.663 175.906 176.600 -0.050 0.000 1.025 132 K CA 0.067 56.349 56.287 -0.008 0.000 1.115 132 K CB 1.224 33.734 32.500 0.016 0.000 0.858 132 K HN 0.304 nan 8.250 nan 0.000 0.525 133 V N 1.625 121.493 119.914 -0.076 0.000 2.419 133 V HA 0.305 4.431 4.120 0.009 0.000 0.287 133 V C -0.161 175.841 176.094 -0.154 0.000 1.017 133 V CA -1.282 60.878 62.300 -0.234 0.000 0.844 133 V CB 1.253 32.843 31.823 -0.389 0.000 1.011 133 V HN 0.174 nan 8.190 nan 0.000 0.429 134 A N 4.079 126.803 122.820 -0.159 0.000 2.531 134 A HA 0.251 4.576 4.320 0.009 0.000 0.236 134 A C 1.460 178.994 177.584 -0.083 0.000 1.062 134 A CA 0.222 52.202 52.037 -0.095 0.000 0.760 134 A CB 0.010 18.957 19.000 -0.088 0.000 0.995 134 A HN 0.953 nan 8.150 nan 0.000 0.501 135 R N 0.706 121.202 120.500 -0.007 0.000 2.103 135 R HA -0.204 4.142 4.340 0.009 0.000 0.242 135 R C 1.490 177.733 176.300 -0.096 0.000 1.142 135 R CA 2.339 58.469 56.100 0.050 0.000 0.960 135 R CB -0.183 30.181 30.300 0.106 0.000 0.858 135 R HN 0.912 nan 8.270 nan 0.000 0.439 136 E N 0.046 120.188 120.200 -0.097 0.000 2.204 136 E HA -0.175 4.180 4.350 0.009 0.000 0.195 136 E C 1.733 178.232 176.600 -0.168 0.000 0.990 136 E CA 1.085 57.406 56.400 -0.132 0.000 0.821 136 E CB 0.029 29.680 29.700 -0.082 0.000 0.750 136 E HN 0.333 nan 8.360 nan 0.000 0.477 137 E N -0.188 119.912 120.200 -0.167 0.000 2.158 137 E HA -0.013 4.342 4.350 0.009 0.000 0.191 137 E C 2.202 178.730 176.600 -0.120 0.000 0.982 137 E CA 0.919 57.237 56.400 -0.136 0.000 0.823 137 E CB -0.313 29.290 29.700 -0.162 0.000 0.766 137 E HN 0.375 nan 8.360 nan 0.000 0.468 138 G N 1.583 110.221 108.800 -0.271 0.000 2.404 138 G HA2 -0.264 3.701 3.960 0.009 0.000 0.215 138 G HA3 -0.264 3.701 3.960 0.009 0.000 0.215 138 G C 1.462 175.873 174.900 -0.814 0.000 1.174 138 G CA 0.526 45.453 45.100 -0.288 0.000 0.780 138 G HN 0.253 nan 8.290 nan 0.000 0.537 139 E N 0.128 119.708 120.200 -1.033 0.000 2.118 139 E HA -0.147 4.208 4.350 0.009 0.000 0.195 139 E C 2.333 178.721 176.600 -0.354 0.000 0.992 139 E CA 1.135 57.072 56.400 -0.772 0.000 0.804 139 E CB -0.085 29.338 29.700 -0.461 0.000 0.741 139 E HN 0.489 nan 8.360 nan 0.000 0.458 140 K N 0.882 121.139 120.400 -0.238 0.000 2.057 140 K HA -0.179 4.146 4.320 0.009 0.000 0.207 140 K C 2.228 178.767 176.600 -0.101 0.000 1.049 140 K CA 0.826 57.035 56.287 -0.130 0.000 0.931 140 K CB -0.083 32.363 32.500 -0.090 0.000 0.714 140 K HN 0.023 nan 8.250 nan 0.000 0.440 141 L N 1.041 122.219 121.223 -0.076 0.000 2.017 141 L HA -0.077 4.268 4.340 0.009 0.000 0.208 141 L C 2.225 179.056 176.870 -0.065 0.000 1.073 141 L CA 2.113 56.917 54.840 -0.061 0.000 0.745 141 L CB -0.772 41.266 42.059 -0.036 0.000 0.894 141 L HN 0.253 nan 8.230 nan 0.000 0.432 142 A N -0.997 121.781 122.820 -0.071 0.000 1.877 142 A HA -0.229 4.096 4.320 0.009 0.000 0.216 142 A C 2.329 179.883 177.584 -0.050 0.000 1.186 142 A CA 1.767 53.788 52.037 -0.025 0.000 0.620 142 A CB -0.746 18.263 19.000 0.016 0.000 0.822 142 A HN 0.558 nan 8.150 nan 0.000 0.443 143 E N 0.073 120.225 120.200 -0.080 0.000 2.077 143 E HA -0.204 4.151 4.350 0.009 0.000 0.193 143 E C 1.926 178.492 176.600 -0.057 0.000 0.989 143 E CA 1.533 57.895 56.400 -0.063 0.000 0.800 143 E CB -0.197 29.459 29.700 -0.073 0.000 0.746 143 E HN 0.767 nan 8.360 nan 0.000 0.452 144 E N -0.199 119.962 120.200 -0.065 0.000 2.150 144 E HA -0.118 4.237 4.350 0.009 0.000 0.193 144 E C 1.647 178.201 176.600 -0.077 0.000 0.985 144 E CA 0.683 57.045 56.400 -0.064 0.000 0.814 144 E CB 0.156 29.816 29.700 -0.066 0.000 0.752 144 E HN -0.023 nan 8.360 nan 0.000 0.466 145 K N -0.516 119.832 120.400 -0.087 0.000 2.358 145 K HA 0.118 4.443 4.320 0.009 0.000 0.200 145 K C 0.546 177.074 176.600 -0.121 0.000 1.030 145 K CA 0.474 56.683 56.287 -0.131 0.000 1.097 145 K CB 1.343 33.761 32.500 -0.136 0.000 0.862 145 K HN 0.214 nan 8.250 nan 0.000 0.534 146 G N 2.198 110.960 108.800 -0.065 0.000 2.289 146 G HA2 -0.234 3.732 3.960 0.009 0.000 0.280 146 G HA3 -0.234 3.732 3.960 0.009 0.000 0.280 146 G C -0.196 174.700 174.900 -0.006 0.000 1.089 146 G CA 0.062 45.143 45.100 -0.031 0.000 0.939 146 G HN 0.185 nan 8.290 nan 0.000 0.499 147 L N -1.107 120.118 121.223 0.003 0.000 2.330 147 L HA 0.762 5.107 4.340 0.009 0.000 0.271 147 L C 0.761 177.658 176.870 0.045 0.000 1.013 147 L CA -1.580 53.283 54.840 0.038 0.000 0.816 147 L CB 1.108 43.205 42.059 0.064 0.000 1.287 147 L HN -0.032 nan 8.230 nan 0.000 0.435 148 L N 1.154 122.411 121.223 0.056 0.000 2.472 148 L HA 0.281 4.626 4.340 0.009 0.000 0.260 148 L C -0.514 176.369 176.870 0.021 0.000 1.209 148 L CA 0.774 55.614 54.840 0.000 0.000 0.817 148 L CB 0.146 42.254 42.059 0.081 0.000 1.106 148 L HN 0.344 nan 8.230 nan 0.000 0.479 149 F N 1.557 121.245 119.950 -0.437 0.000 2.574 149 F HA 0.673 5.205 4.527 0.008 0.000 0.313 149 F C -1.363 174.004 175.800 -0.721 0.000 1.130 149 F CA -0.891 56.906 58.000 -0.340 0.000 0.936 149 F CB 1.178 40.072 39.000 -0.178 0.000 1.219 149 F HN 0.155 nan 8.300 nan 0.000 0.445 150 F N 2.921 122.292 119.950 -0.966 0.000 2.601 150 F HA 0.494 5.026 4.527 0.008 0.000 0.309 150 F C -0.597 174.620 175.800 -0.972 0.000 1.089 150 F CA -0.858 56.658 58.000 -0.806 0.000 0.940 150 F CB 2.158 40.899 39.000 -0.432 0.000 1.273 150 F HN 0.321 nan 8.300 nan 0.000 0.450 151 E N 0.952 120.899 120.200 -0.422 0.000 2.183 151 E HA 0.611 4.966 4.350 0.009 0.000 0.271 151 E C -0.880 175.623 176.600 -0.162 0.000 0.919 151 E CA -0.721 55.510 56.400 -0.281 0.000 0.781 151 E CB 2.370 31.980 29.700 -0.150 0.000 1.140 151 E HN 0.692 nan 8.360 nan 0.000 0.402 152 T N -1.195 113.256 114.554 -0.171 0.000 2.883 152 T HA 0.529 4.885 4.350 0.009 0.000 0.296 152 T C -0.550 174.079 174.700 -0.118 0.000 1.117 152 T CA -0.938 61.079 62.100 -0.137 0.000 1.006 152 T CB 1.799 70.573 68.868 -0.156 0.000 1.191 152 T HN 0.217 nan 8.240 nan 0.000 0.508 153 S N -0.305 115.332 115.700 -0.105 0.000 2.659 153 S HA 0.598 5.074 4.470 0.009 0.000 0.312 153 S C 1.173 175.707 174.600 -0.110 0.000 1.114 153 S CA -0.200 57.931 58.200 -0.114 0.000 1.063 153 S CB 0.681 63.804 63.200 -0.128 0.000 0.996 153 S HN 1.113 nan 8.310 nan 0.000 0.478 154 A N 5.027 127.800 122.820 -0.079 0.000 1.972 154 A HA -0.026 4.300 4.320 0.009 0.000 0.219 154 A C 1.985 179.466 177.584 -0.171 0.000 1.169 154 A CA 1.615 53.640 52.037 -0.020 0.000 0.635 154 A CB -0.422 18.654 19.000 0.126 0.000 0.810 154 A HN 0.835 nan 8.150 nan 0.000 0.446 155 K N -0.299 119.806 120.400 -0.491 0.000 2.062 155 K HA -0.125 4.201 4.320 0.009 0.000 0.205 155 K C 1.928 178.208 176.600 -0.533 0.000 1.051 155 K CA 1.889 57.499 56.287 -1.128 0.000 0.941 155 K CB -0.205 31.584 32.500 -1.186 0.000 0.719 155 K HN 0.578 nan 8.250 nan 0.000 0.440 156 T N -4.009 110.365 114.554 -0.300 0.000 3.057 156 T HA 0.231 4.586 4.350 0.009 0.000 0.254 156 T C 1.391 176.026 174.700 -0.108 0.000 1.094 156 T CA 0.565 62.561 62.100 -0.173 0.000 1.088 156 T CB 0.480 69.271 68.868 -0.129 0.000 0.934 156 T HN 0.413 nan 8.240 nan 0.000 0.497 157 G N 1.417 110.158 108.800 -0.098 0.000 2.217 157 G HA2 -0.285 3.681 3.960 0.009 0.000 0.246 157 G HA3 -0.285 3.681 3.960 0.009 0.000 0.246 157 G C -0.085 174.786 174.900 -0.049 0.000 0.990 157 G CA 0.174 45.245 45.100 -0.049 0.000 0.627 157 G HN 0.842 nan 8.290 nan 0.000 0.522 158 E N 1.090 121.252 120.200 -0.063 0.000 2.585 158 E HA 0.218 4.573 4.350 0.009 0.000 0.252 158 E C 1.222 177.786 176.600 -0.060 0.000 0.981 158 E CA 0.738 57.105 56.400 -0.054 0.000 0.943 158 E CB -0.542 29.124 29.700 -0.058 0.000 0.923 158 E HN 0.534 nan 8.360 nan 0.000 0.486 159 N N 1.714 120.385 118.700 -0.050 0.000 2.815 159 N HA -0.290 4.455 4.740 0.009 0.000 0.247 159 N C 0.770 176.197 175.510 -0.139 0.000 1.030 159 N CA 0.466 53.475 53.050 -0.068 0.000 0.881 159 N CB -0.932 37.531 38.487 -0.040 0.000 1.134 159 N HN 0.268 nan 8.380 nan 0.000 0.582 160 V N 0.711 120.568 119.914 -0.096 0.000 2.295 160 V HA -0.245 3.880 4.120 0.009 0.000 0.246 160 V C 2.036 178.087 176.094 -0.071 0.000 1.049 160 V CA 2.138 64.385 62.300 -0.088 0.000 1.024 160 V CB -0.317 31.513 31.823 0.011 0.000 0.648 160 V HN 0.458 nan 8.190 nan 0.000 0.447 161 N N 0.224 118.925 118.700 0.002 0.000 2.223 161 N HA -0.151 4.594 4.740 0.009 0.000 0.185 161 N C 1.498 176.951 175.510 -0.094 0.000 1.016 161 N CA 1.397 54.474 53.050 0.044 0.000 0.863 161 N CB -0.443 38.106 38.487 0.103 0.000 0.983 161 N HN 0.483 nan 8.380 nan 0.000 0.429 162 D N 0.475 120.777 120.400 -0.163 0.000 2.182 162 D HA -0.082 4.564 4.640 0.009 0.000 0.201 162 D C 2.044 177.969 176.300 -0.624 0.000 0.986 162 D CA 0.462 54.328 54.000 -0.224 0.000 0.847 162 D CB -0.163 40.572 40.800 -0.109 0.000 0.942 162 D HN 0.039 nan 8.370 nan 0.000 0.467 163 V N 0.436 119.769 119.914 -0.968 0.000 2.261 163 V HA -0.233 3.893 4.120 0.009 0.000 0.246 163 V C 2.162 177.671 176.094 -0.975 0.000 1.047 163 V CA 1.414 62.827 62.300 -1.478 0.000 1.015 163 V CB -0.610 30.450 31.823 -1.272 0.000 0.642 163 V HN 0.075 nan 8.190 nan 0.000 0.446 164 F N -0.456 119.025 119.950 -0.781 0.000 2.163 164 F HA -0.044 4.487 4.527 0.007 0.000 0.297 164 F C 2.161 177.780 175.800 -0.302 0.000 1.094 164 F CA 1.247 58.743 58.000 -0.839 0.000 1.290 164 F CB -0.597 37.417 39.000 -1.643 0.000 1.017 164 F HN 0.010 nan 8.300 nan 0.000 0.483 165 L N -0.305 120.913 121.223 -0.009 0.000 2.079 165 L HA -0.176 4.169 4.340 0.009 0.000 0.210 165 L C 2.742 179.662 176.870 0.084 0.000 1.081 165 L CA 1.444 56.351 54.840 0.112 0.000 0.752 165 L CB -1.266 40.843 42.059 0.084 0.000 0.896 165 L HN 0.269 nan 8.230 nan 0.000 0.433 166 G N 0.033 108.836 108.800 0.005 0.000 2.422 166 G HA2 -0.227 3.738 3.960 0.009 0.000 0.218 166 G HA3 -0.227 3.738 3.960 0.009 0.000 0.218 166 G C 1.558 176.527 174.900 0.115 0.000 1.146 166 G CA 0.770 45.944 45.100 0.123 0.000 0.769 166 G HN 0.315 nan 8.290 nan 0.000 0.547 167 I N 1.100 121.708 120.570 0.064 0.000 2.202 167 I HA -0.035 4.140 4.170 0.009 0.000 0.242 167 I C 3.043 179.262 176.117 0.171 0.000 1.091 167 I CA 1.066 62.435 61.300 0.115 0.000 1.368 167 I CB -0.405 37.654 38.000 0.098 0.000 1.058 167 I HN 0.222 nan 8.210 nan 0.000 0.410 168 G N 0.011 108.971 108.800 0.267 0.000 2.471 168 G HA2 -0.168 3.797 3.960 0.009 0.000 0.219 168 G HA3 -0.168 3.797 3.960 0.009 0.000 0.219 168 G C 1.429 176.375 174.900 0.076 0.000 1.125 168 G CA 0.266 45.471 45.100 0.175 0.000 0.775 168 G HN 0.411 nan 8.290 nan 0.000 0.548 169 E N -0.160 120.093 120.200 0.089 0.000 2.511 169 E HA 0.027 4.383 4.350 0.009 0.000 0.196 169 E C 1.488 178.111 176.600 0.039 0.000 1.066 169 E CA 0.336 56.767 56.400 0.052 0.000 0.871 169 E CB 0.115 29.855 29.700 0.067 0.000 0.863 169 E HN 0.368 nan 8.360 nan 0.000 0.520 170 K N 0.185 120.614 120.400 0.048 0.000 2.387 170 K HA 0.266 4.591 4.320 0.009 0.000 0.203 170 K C 0.019 176.634 176.600 0.026 0.000 1.030 170 K CA -0.042 56.268 56.287 0.039 0.000 1.099 170 K CB 1.037 33.570 32.500 0.055 0.000 0.863 170 K HN -0.021 nan 8.250 nan 0.000 0.529 171 I N 2.139 122.715 120.570 0.011 0.000 2.433 171 I HA 0.257 4.433 4.170 0.009 0.000 0.292 171 I C -2.426 173.670 176.117 -0.034 0.000 1.001 171 I CA -2.705 58.593 61.300 -0.003 0.000 1.119 171 I CB 1.741 39.741 38.000 -0.000 0.000 1.289 171 I HN -0.212 nan 8.210 nan 0.000 0.438 172 P HA 0.168 nan 4.420 nan 0.000 0.265 172 P C -0.995 176.265 177.300 -0.067 0.000 1.193 172 P CA 0.089 63.163 63.100 -0.043 0.000 0.765 172 P CB 0.403 32.092 31.700 -0.018 0.000 0.823 173 L N 2.570 123.724 121.223 -0.114 0.000 2.334 173 L HA 0.431 4.776 4.340 0.009 0.000 0.272 173 L C 0.928 177.773 176.870 -0.042 0.000 1.020 173 L CA -1.199 53.556 54.840 -0.141 0.000 0.812 173 L CB 1.238 43.061 42.059 -0.394 0.000 1.264 173 L HN 0.241 nan 8.230 nan 0.000 0.439 174 K N 0.000 120.408 120.400 0.013 0.000 2.780 174 K HA 0.000 4.325 4.320 0.009 0.000 0.191 174 K CA 0.000 56.315 56.287 0.047 0.000 0.838 174 K CB 0.000 32.524 32.500 0.040 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543