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 1yh2_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMQRASRLK RELHMLATEP PPGITCWQDK DQMDDLRAQI LGGANTPYEK DATA SEQUENCE GVFKLEVIIP ERYPFEPPQI RFLTPIYHPN IDSAGRICLD VLKLPPKGAW DATA SEQUENCE RPSLNIATVL TSIQLLMSEP NPDDPLMADI SSEFKYNKPA FLKNARQWTE DATA SEQUENCE KHARQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 -1 G C 0.000 174.928 174.900 0.046 0.000 0.946 -1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 0 S N -0.934 114.803 115.700 0.062 0.000 2.681 0 S HA 0.454 4.938 4.470 0.023 0.000 0.270 0 S C 1.602 176.234 174.600 0.053 0.000 1.209 0 S CA -0.156 58.079 58.200 0.058 0.000 0.988 0 S CB 1.278 64.525 63.200 0.078 0.000 1.006 0 S HN 0.543 nan 8.310 nan 0.000 0.558 1 M N 0.335 119.963 119.600 0.046 0.000 2.175 1 M HA -0.108 4.385 4.480 0.023 0.000 0.264 1 M C 2.172 178.499 176.300 0.045 0.000 1.063 1 M CA 1.357 56.681 55.300 0.039 0.000 1.119 1 M CB -0.590 32.029 32.600 0.032 0.000 1.377 1 M HN 0.695 nan 8.290 nan 0.000 0.415 2 Q N -0.166 119.667 119.800 0.056 0.000 2.119 2 Q HA -0.088 4.265 4.340 0.023 0.000 0.201 2 Q C 1.994 178.030 176.000 0.061 0.000 0.972 2 Q CA 1.258 57.096 55.803 0.059 0.000 0.847 2 Q CB -0.377 28.407 28.738 0.076 0.000 0.903 2 Q HN 0.407 nan 8.270 nan 0.000 0.433 3 R N 0.260 120.805 120.500 0.075 0.000 2.066 3 R HA -0.101 4.252 4.340 0.023 0.000 0.232 3 R C 2.061 178.411 176.300 0.084 0.000 1.131 3 R CA 1.313 57.468 56.100 0.092 0.000 0.955 3 R CB -0.356 30.010 30.300 0.109 0.000 0.851 3 R HN 0.286 nan 8.270 nan 0.000 0.432 4 A N 0.278 123.133 122.820 0.059 0.000 1.892 4 A HA -0.235 4.098 4.320 0.023 0.000 0.218 4 A C 2.223 179.832 177.584 0.042 0.000 1.188 4 A CA 2.207 54.269 52.037 0.043 0.000 0.631 4 A CB -0.993 18.027 19.000 0.033 0.000 0.822 4 A HN 0.525 nan 8.150 nan 0.000 0.447 5 S N -0.712 115.013 115.700 0.042 0.000 2.382 5 S HA -0.209 4.275 4.470 0.023 0.000 0.228 5 S C 2.196 176.823 174.600 0.045 0.000 1.027 5 S CA 1.636 59.858 58.200 0.036 0.000 0.991 5 S CB -0.354 62.864 63.200 0.030 0.000 0.823 5 S HN 0.660 nan 8.310 nan 0.000 0.469 6 R N -0.229 120.306 120.500 0.059 0.000 2.090 6 R HA 0.073 4.426 4.340 0.023 0.000 0.228 6 R C 2.015 178.374 176.300 0.098 0.000 1.110 6 R CA 1.171 57.316 56.100 0.075 0.000 0.973 6 R CB -0.471 29.879 30.300 0.082 0.000 0.869 6 R HN 0.349 nan 8.270 nan 0.000 0.440 7 L N 1.450 122.728 121.223 0.092 0.000 2.083 7 L HA -0.076 4.278 4.340 0.023 0.000 0.209 7 L C 1.965 178.863 176.870 0.046 0.000 1.083 7 L CA 1.787 56.660 54.840 0.056 0.000 0.752 7 L CB -0.708 41.363 42.059 0.019 0.000 0.899 7 L HN 0.198 nan 8.230 nan 0.000 0.433 8 K N -0.922 119.507 120.400 0.048 0.000 2.063 8 K HA -0.211 4.122 4.320 0.023 0.000 0.208 8 K C 2.193 178.839 176.600 0.077 0.000 1.048 8 K CA 1.460 57.778 56.287 0.052 0.000 0.928 8 K CB -0.164 32.359 32.500 0.038 0.000 0.713 8 K HN 0.201 nan 8.250 nan 0.000 0.442 9 R N 1.527 122.069 120.500 0.071 0.000 2.075 9 R HA -0.128 4.226 4.340 0.023 0.000 0.232 9 R C 1.765 178.138 176.300 0.122 0.000 1.126 9 R CA 1.472 57.626 56.100 0.089 0.000 0.963 9 R CB 0.073 30.409 30.300 0.059 0.000 0.858 9 R HN 0.224 nan 8.270 nan 0.000 0.435 10 E N 0.598 120.856 120.200 0.096 0.000 2.072 10 E HA -0.177 4.187 4.350 0.023 0.000 0.191 10 E C 2.143 178.781 176.600 0.064 0.000 0.985 10 E CA 1.220 57.669 56.400 0.083 0.000 0.801 10 E CB -0.094 29.654 29.700 0.080 0.000 0.750 10 E HN 0.367 nan 8.360 nan 0.000 0.452 11 L N 0.846 122.103 121.223 0.058 0.000 2.079 11 L HA -0.234 4.120 4.340 0.023 0.000 0.210 11 L C 2.791 179.697 176.870 0.060 0.000 1.081 11 L CA 1.188 56.056 54.840 0.048 0.000 0.752 11 L CB -0.670 41.417 42.059 0.047 0.000 0.896 11 L HN 0.329 nan 8.230 nan 0.000 0.433 12 H N 0.129 119.214 119.070 0.026 0.000 2.319 12 H HA -0.189 4.381 4.556 0.023 0.000 0.299 12 H C 2.267 177.611 175.328 0.028 0.000 1.092 12 H CA 1.714 57.778 56.048 0.026 0.000 1.302 12 H CB 0.197 29.972 29.762 0.022 0.000 1.373 12 H HN 0.194 nan 8.280 nan 0.000 0.497 13 M N 0.376 119.970 119.600 -0.010 0.000 2.229 13 M HA -0.095 4.399 4.480 0.023 0.000 0.264 13 M C 2.726 178.988 176.300 -0.063 0.000 1.063 13 M CA 0.726 56.000 55.300 -0.043 0.000 1.114 13 M CB -0.782 31.852 32.600 0.056 0.000 1.387 13 M HN 0.272 nan 8.290 nan 0.000 0.420 14 L N -0.293 120.913 121.223 -0.028 0.000 2.109 14 L HA -0.098 4.255 4.340 0.023 0.000 0.207 14 L C 2.706 179.565 176.870 -0.018 0.000 1.086 14 L CA 0.877 55.714 54.840 -0.006 0.000 0.760 14 L CB -0.744 41.322 42.059 0.012 0.000 0.910 14 L HN 0.241 nan 8.230 nan 0.000 0.437 15 A N -0.193 122.593 122.820 -0.056 0.000 1.930 15 A HA -0.175 4.158 4.320 0.023 0.000 0.217 15 A C 2.341 179.862 177.584 -0.105 0.000 1.175 15 A CA 2.208 54.206 52.037 -0.064 0.000 0.627 15 A CB -0.612 18.346 19.000 -0.070 0.000 0.815 15 A HN 0.499 nan 8.150 nan 0.000 0.443 16 T N -4.122 110.318 114.554 -0.190 0.000 3.000 16 T HA 0.237 4.601 4.350 0.023 0.000 0.248 16 T C 0.593 175.239 174.700 -0.090 0.000 1.034 16 T CA 0.527 62.526 62.100 -0.169 0.000 1.060 16 T CB 0.120 68.807 68.868 -0.301 0.000 0.983 16 T HN 0.389 nan 8.240 nan 0.000 0.482 17 E N 2.773 122.929 120.200 -0.074 0.000 4.052 17 E HA 0.273 4.636 4.350 0.023 0.000 0.219 17 E C -2.741 173.853 176.600 -0.010 0.000 1.166 17 E CA -1.772 54.612 56.400 -0.026 0.000 1.338 17 E CB 1.257 30.951 29.700 -0.011 0.000 1.212 17 E HN 0.470 nan 8.360 nan 0.000 0.432 18 P HA 0.178 nan 4.420 nan 0.000 0.271 18 P C -2.531 174.781 177.300 0.021 0.000 1.218 18 P CA -1.325 61.784 63.100 0.015 0.000 0.780 18 P CB 0.214 31.930 31.700 0.027 0.000 0.901 19 P HA 0.158 nan 4.420 nan 0.000 0.269 19 P C -2.276 175.044 177.300 0.035 0.000 1.209 19 P CA -1.108 62.009 63.100 0.028 0.000 0.776 19 P CB -1.219 30.498 31.700 0.029 0.000 0.876 20 P HA -0.019 nan 4.420 nan 0.000 0.264 20 P C 0.995 178.326 177.300 0.053 0.000 1.183 20 P CA 1.181 64.305 63.100 0.041 0.000 0.763 20 P CB 0.042 31.765 31.700 0.039 0.000 0.807 21 G N 2.192 111.029 108.800 0.061 0.000 2.176 21 G HA2 -0.221 3.753 3.960 0.023 0.000 0.253 21 G HA3 -0.221 3.753 3.960 0.023 0.000 0.253 21 G C 0.003 174.954 174.900 0.086 0.000 0.979 21 G CA -0.105 45.043 45.100 0.079 0.000 0.641 21 G HN 0.519 nan 8.290 nan 0.000 0.530 22 I N 1.085 121.698 120.570 0.073 0.000 2.608 22 I HA 0.674 4.858 4.170 0.023 0.000 0.295 22 I C 0.191 176.362 176.117 0.091 0.000 1.049 22 I CA -0.366 60.980 61.300 0.076 0.000 1.063 22 I CB 2.538 40.567 38.000 0.048 0.000 1.248 22 I HN 0.268 nan 8.210 nan 0.000 0.424 23 T N 1.505 116.141 114.554 0.137 0.000 2.916 23 T HA 0.634 4.997 4.350 0.023 0.000 0.305 23 T C -1.214 173.640 174.700 0.258 0.000 1.119 23 T CA -0.737 61.483 62.100 0.200 0.000 1.008 23 T CB 1.760 70.760 68.868 0.220 0.000 1.129 23 T HN 0.769 nan 8.240 nan 0.000 0.480 24 C N 4.254 123.703 119.300 0.248 0.000 2.782 24 C HA 0.968 5.441 4.460 0.023 0.000 0.328 24 C C -1.964 173.144 174.990 0.197 0.000 1.145 24 C CA -0.712 58.348 59.018 0.070 0.000 1.358 24 C CB -0.054 27.647 27.740 -0.066 0.000 1.841 24 C HN 1.164 nan 8.230 nan 0.000 0.477 25 W N 3.876 125.150 121.300 -0.044 0.000 3.074 25 W HA 0.568 5.241 4.660 0.023 0.000 0.332 25 W C -1.171 175.323 176.519 -0.042 0.000 1.253 25 W CA -0.781 56.541 57.345 -0.038 0.000 1.180 25 W CB 0.686 30.128 29.460 -0.030 0.000 1.445 25 W HN 0.843 nan 8.180 nan 0.000 0.573 26 Q N 2.004 121.879 119.800 0.125 0.000 2.296 26 Q HA 0.027 4.381 4.340 0.023 0.000 0.262 26 Q C 0.685 176.774 176.000 0.147 0.000 0.981 26 Q CA 0.449 56.274 55.803 0.038 0.000 0.905 26 Q CB 1.257 30.025 28.738 0.051 0.000 1.186 26 Q HN 0.708 nan 8.270 nan 0.000 0.399 27 D N 3.698 124.110 120.400 0.020 0.000 2.144 27 D HA -0.146 4.508 4.640 0.023 0.000 0.199 27 D C 0.889 177.262 176.300 0.121 0.000 0.984 27 D CA 1.688 55.749 54.000 0.101 0.000 0.834 27 D CB 0.442 41.239 40.800 -0.005 0.000 0.955 27 D HN 0.539 nan 8.370 nan 0.000 0.465 28 K N -1.750 118.690 120.400 0.065 0.000 3.340 28 K HA 0.063 4.397 4.320 0.023 0.000 0.291 28 K C -0.457 176.166 176.600 0.039 0.000 1.512 28 K CA 0.339 56.658 56.287 0.053 0.000 1.268 28 K CB 0.381 32.901 32.500 0.033 0.000 2.947 28 K HN -0.000 nan 8.250 nan 0.000 0.848 29 D N 0.494 120.907 120.400 0.021 0.000 2.503 29 D HA 0.081 4.734 4.640 0.023 0.000 0.218 29 D C -0.497 175.807 176.300 0.006 0.000 1.183 29 D CA -0.114 53.896 54.000 0.017 0.000 0.827 29 D CB 0.571 41.379 40.800 0.014 0.000 1.034 29 D HN 0.048 nan 8.370 nan 0.000 0.510 30 Q N 0.514 120.311 119.800 -0.004 0.000 2.325 30 Q HA 0.372 4.726 4.340 0.023 0.000 0.262 30 Q C 0.943 176.923 176.000 -0.032 0.000 0.968 30 Q CA -0.205 55.587 55.803 -0.018 0.000 0.877 30 Q CB 2.197 30.918 28.738 -0.027 0.000 1.253 30 Q HN 0.151 nan 8.270 nan 0.000 0.448 31 M N 0.970 120.552 119.600 -0.031 0.000 2.632 31 M HA -0.137 4.357 4.480 0.023 0.000 0.256 31 M C 0.144 176.391 176.300 -0.088 0.000 1.080 31 M CA 1.151 56.424 55.300 -0.045 0.000 1.084 31 M CB -0.019 32.566 32.600 -0.026 0.000 1.439 31 M HN 0.440 nan 8.290 nan 0.000 0.509 32 D N -1.915 118.429 120.400 -0.092 0.000 2.431 32 D HA 0.041 4.695 4.640 0.023 0.000 0.213 32 D C -0.236 175.980 176.300 -0.139 0.000 1.130 32 D CA 0.009 53.929 54.000 -0.134 0.000 0.834 32 D CB -0.035 40.699 40.800 -0.110 0.000 0.985 32 D HN -0.007 nan 8.370 nan 0.000 0.504 33 D N 0.909 121.237 120.400 -0.121 0.000 2.432 33 D HA 0.293 4.947 4.640 0.023 0.000 0.265 33 D C -0.608 175.595 176.300 -0.163 0.000 1.160 33 D CA -0.390 53.534 54.000 -0.126 0.000 0.911 33 D CB 0.272 41.022 40.800 -0.084 0.000 1.052 33 D HN 0.095 nan 8.370 nan 0.000 0.508 34 L N 1.789 122.874 121.223 -0.229 0.000 2.304 34 L HA 0.688 5.041 4.340 0.023 0.000 0.268 34 L C 0.627 177.217 176.870 -0.466 0.000 1.010 34 L CA -1.137 53.503 54.840 -0.333 0.000 0.813 34 L CB 1.489 43.359 42.059 -0.314 0.000 1.315 34 L HN -0.015 nan 8.230 nan 0.000 0.445 35 R N 0.345 120.349 120.500 -0.826 0.000 2.867 35 R HA 0.888 5.242 4.340 0.023 0.000 0.268 35 R C -1.179 174.365 176.300 -1.261 0.000 1.014 35 R CA -0.883 54.631 56.100 -0.977 0.000 0.946 35 R CB 2.054 31.699 30.300 -1.091 0.000 1.208 35 R HN 0.781 nan 8.270 nan 0.000 0.477 36 A N 0.492 122.805 122.820 -0.844 0.000 2.532 36 A HA 0.655 4.989 4.320 0.023 0.000 0.290 36 A C -1.510 175.988 177.584 -0.144 0.000 1.143 36 A CA -0.588 51.143 52.037 -0.511 0.000 0.728 36 A CB 2.376 21.197 19.000 -0.297 0.000 1.317 36 A HN 0.570 nan 8.150 nan 0.000 0.414 37 Q N 0.361 120.240 119.800 0.131 0.000 2.289 37 Q HA 0.695 5.049 4.340 0.023 0.000 0.270 37 Q C -2.131 173.958 176.000 0.149 0.000 1.038 37 Q CA -0.443 55.483 55.803 0.205 0.000 0.812 37 Q CB 1.646 30.593 28.738 0.348 0.000 1.300 37 Q HN 0.686 nan 8.270 nan 0.000 0.427 38 I N 4.159 124.830 120.570 0.169 0.000 2.465 38 I HA 0.343 4.526 4.170 0.023 0.000 0.291 38 I C -0.470 175.819 176.117 0.288 0.000 1.014 38 I CA -0.912 60.494 61.300 0.177 0.000 1.093 38 I CB 1.786 39.859 38.000 0.122 0.000 1.267 38 I HN 0.549 nan 8.210 nan 0.000 0.431 39 L N 4.892 126.251 121.223 0.227 0.000 2.349 39 L HA 0.373 4.726 4.340 0.023 0.000 0.275 39 L C 1.053 178.118 176.870 0.325 0.000 1.115 39 L CA -0.412 54.579 54.840 0.252 0.000 0.820 39 L CB 0.591 42.748 42.059 0.164 0.000 1.135 39 L HN 0.697 nan 8.230 nan 0.000 0.445 40 G N 1.782 110.853 108.800 0.451 0.000 2.353 40 G HA2 0.304 4.277 3.960 0.023 0.000 0.239 40 G HA3 0.304 4.277 3.960 0.023 0.000 0.239 40 G C 0.370 175.449 174.900 0.298 0.000 1.295 40 G CA -0.143 45.244 45.100 0.478 0.000 0.884 40 G HN 0.793 nan 8.290 nan 0.000 0.537 41 G N 0.208 109.170 108.800 0.269 0.000 2.444 41 G HA2 0.632 4.605 3.960 0.023 0.000 0.268 41 G HA3 0.632 4.605 3.960 0.023 0.000 0.268 41 G C 0.431 175.432 174.900 0.169 0.000 1.203 41 G CA 0.227 45.443 45.100 0.192 0.000 0.835 41 G HN 1.093 nan 8.290 nan 0.000 0.543 42 A N 1.889 124.784 122.820 0.125 0.000 2.462 42 A HA 0.435 4.769 4.320 0.023 0.000 0.243 42 A C 0.940 178.579 177.584 0.093 0.000 1.076 42 A CA -0.084 52.013 52.037 0.100 0.000 0.773 42 A CB -0.043 19.003 19.000 0.077 0.000 1.010 42 A HN 1.076 nan 8.150 nan 0.000 0.493 43 N N -0.583 118.164 118.700 0.077 0.000 2.780 43 N HA -0.142 4.612 4.740 0.023 0.000 0.248 43 N C -0.028 175.530 175.510 0.080 0.000 1.102 43 N CA 1.646 54.736 53.050 0.066 0.000 0.697 43 N CB -1.893 36.630 38.487 0.060 0.000 1.028 43 N HN 1.307 nan 8.380 nan 0.000 0.554 44 T N -4.533 110.074 114.554 0.087 0.000 2.896 44 T HA 0.591 4.955 4.350 0.023 0.000 0.297 44 T C -2.172 172.511 174.700 -0.028 0.000 1.108 44 T CA -1.438 60.706 62.100 0.074 0.000 1.004 44 T CB 3.328 72.317 68.868 0.201 0.000 1.159 44 T HN -0.282 nan 8.240 nan 0.000 0.499 45 P HA -0.036 nan 4.420 nan 0.000 0.228 45 P C 0.361 177.504 177.300 -0.261 0.000 1.151 45 P CA 0.861 63.772 63.100 -0.316 0.000 0.770 45 P CB -0.259 31.123 31.700 -0.530 0.000 0.786 46 Y N -0.347 120.062 120.300 0.182 0.000 2.466 46 Y HA 0.225 4.789 4.550 0.023 0.000 0.272 46 Y C 1.232 177.306 175.900 0.290 0.000 1.169 46 Y CA -1.003 57.273 58.100 0.294 0.000 1.285 46 Y CB -0.769 37.837 38.460 0.244 0.000 1.078 46 Y HN 0.019 nan 8.280 nan 0.000 0.523 47 E N 1.997 122.350 120.200 0.256 0.000 2.502 47 E HA -0.104 4.260 4.350 0.023 0.000 0.261 47 E C 0.285 176.991 176.600 0.176 0.000 0.974 47 E CA 0.641 57.160 56.400 0.200 0.000 0.936 47 E CB 0.233 30.006 29.700 0.120 0.000 0.926 47 E HN 0.368 nan 8.360 nan 0.000 0.459 48 K N 0.530 121.025 120.400 0.158 0.000 3.587 48 K HA -0.177 4.157 4.320 0.023 0.000 0.294 48 K C 0.341 176.992 176.600 0.084 0.000 1.279 48 K CA 0.707 57.055 56.287 0.103 0.000 1.004 48 K CB -1.665 30.876 32.500 0.067 0.000 1.276 48 K HN 0.648 nan 8.250 nan 0.000 0.459 49 G N 0.750 109.637 108.800 0.143 0.000 2.539 49 G HA2 0.487 4.461 3.960 0.023 0.000 0.258 49 G HA3 0.487 4.461 3.960 0.023 0.000 0.258 49 G C -0.397 174.436 174.900 -0.112 0.000 1.202 49 G CA -0.415 44.649 45.100 -0.060 0.000 0.851 49 G HN 0.003 nan 8.290 nan 0.000 0.556 50 V N 1.292 121.014 119.914 -0.320 0.000 2.444 50 V HA 0.434 4.567 4.120 0.023 0.000 0.294 50 V C -1.039 174.875 176.094 -0.300 0.000 1.022 50 V CA -0.536 61.677 62.300 -0.145 0.000 0.850 50 V CB 1.100 32.897 31.823 -0.044 0.000 0.992 50 V HN 0.549 nan 8.190 nan 0.000 0.426 51 F N 3.694 123.743 119.950 0.164 0.000 2.402 51 F HA 0.538 5.076 4.527 0.018 0.000 0.355 51 F C 0.308 176.189 175.800 0.135 0.000 1.123 51 F CA -0.533 57.593 58.000 0.210 0.000 1.021 51 F CB 1.581 40.781 39.000 0.333 0.000 1.160 51 F HN 0.302 nan 8.300 nan 0.000 0.451 52 K N 3.713 124.262 120.400 0.250 0.000 2.110 52 K HA 0.810 5.143 4.320 0.023 0.000 0.263 52 K C -1.467 175.139 176.600 0.010 0.000 0.975 52 K CA -0.533 55.834 56.287 0.134 0.000 0.895 52 K CB 1.070 33.655 32.500 0.142 0.000 1.060 52 K HN 0.611 nan 8.250 nan 0.000 0.448 53 L N 1.664 122.801 121.223 -0.143 0.000 2.434 53 L HA 0.358 4.712 4.340 0.023 0.000 0.260 53 L C -0.690 176.028 176.870 -0.253 0.000 0.983 53 L CA -0.640 54.033 54.840 -0.278 0.000 0.820 53 L CB 2.008 43.783 42.059 -0.473 0.000 1.361 53 L HN 0.647 nan 8.230 nan 0.000 0.410 54 E N 1.201 121.274 120.200 -0.213 0.000 2.197 54 E HA 0.579 4.943 4.350 0.023 0.000 0.281 54 E C -1.626 174.832 176.600 -0.236 0.000 0.995 54 E CA -0.546 55.729 56.400 -0.208 0.000 0.808 54 E CB 1.595 31.213 29.700 -0.135 0.000 1.093 54 E HN 0.392 nan 8.360 nan 0.000 0.394 55 V N 6.714 126.469 119.914 -0.264 0.000 2.357 55 V HA 0.280 4.414 4.120 0.023 0.000 0.281 55 V C -0.501 175.448 176.094 -0.241 0.000 1.015 55 V CA -0.750 61.392 62.300 -0.262 0.000 0.827 55 V CB 0.994 32.641 31.823 -0.294 0.000 1.018 55 V HN 0.627 nan 8.190 nan 0.000 0.432 56 I N 5.635 126.077 120.570 -0.213 0.000 2.377 56 I HA 0.461 4.644 4.170 0.023 0.000 0.293 56 I C -0.206 175.775 176.117 -0.227 0.000 0.987 56 I CA -0.650 60.535 61.300 -0.192 0.000 1.185 56 I CB 1.893 39.807 38.000 -0.143 0.000 1.341 56 I HN 0.317 nan 8.210 nan 0.000 0.455 57 I N 8.276 128.702 120.570 -0.241 0.000 2.307 57 I HA 0.291 4.474 4.170 0.023 0.000 0.289 57 I C -1.908 174.107 176.117 -0.171 0.000 1.021 57 I CA -2.351 58.761 61.300 -0.314 0.000 1.224 57 I CB 0.846 38.580 38.000 -0.444 0.000 1.376 57 I HN 0.202 nan 8.210 nan 0.000 0.470 58 P HA 0.080 nan 4.420 nan 0.000 0.271 58 P C 0.587 177.892 177.300 0.009 0.000 1.233 58 P CA -0.125 62.946 63.100 -0.048 0.000 0.789 58 P CB 1.417 33.092 31.700 -0.043 0.000 0.951 59 E N 0.687 120.895 120.200 0.014 0.000 2.209 59 E HA -0.179 4.184 4.350 0.023 0.000 0.196 59 E C 1.610 178.261 176.600 0.085 0.000 0.993 59 E CA 1.433 57.857 56.400 0.040 0.000 0.819 59 E CB -0.218 29.499 29.700 0.027 0.000 0.745 59 E HN 0.344 nan 8.360 nan 0.000 0.477 60 R N -1.128 119.433 120.500 0.101 0.000 2.359 60 R HA 0.075 4.429 4.340 0.023 0.000 0.231 60 R C -0.220 176.189 176.300 0.181 0.000 0.913 60 R CA -0.369 55.828 56.100 0.162 0.000 1.075 60 R CB 0.087 30.478 30.300 0.152 0.000 1.087 60 R HN 0.150 nan 8.270 nan 0.000 0.515 61 Y N 3.333 123.626 120.300 -0.012 0.000 2.805 61 Y HA -0.040 4.524 4.550 0.023 0.000 0.337 61 Y C -1.525 174.303 175.900 -0.121 0.000 1.252 61 Y CA -1.350 56.702 58.100 -0.080 0.000 1.515 61 Y CB 0.768 39.165 38.460 -0.106 0.000 1.305 61 Y HN -0.010 nan 8.280 nan 0.000 0.600 62 P HA 0.057 nan 4.420 nan 0.000 0.254 62 P C 0.019 176.986 177.300 -0.556 0.000 1.494 62 P CA 0.530 62.889 63.100 -1.234 0.000 0.961 62 P CB -0.307 30.731 31.700 -1.103 0.000 1.493 63 F N 0.198 120.166 119.950 0.030 0.000 2.754 63 F HA 0.235 4.775 4.527 0.022 0.000 0.297 63 F C 1.110 177.014 175.800 0.172 0.000 1.122 63 F CA 0.194 58.279 58.000 0.142 0.000 1.400 63 F CB 0.067 39.102 39.000 0.059 0.000 1.117 63 F HN -0.080 nan 8.300 nan 0.000 0.587 64 E N 0.887 121.143 120.200 0.092 0.000 2.256 64 E HA 0.293 4.657 4.350 0.023 0.000 0.267 64 E C -2.465 173.751 176.600 -0.639 0.000 0.892 64 E CA -2.436 53.879 56.400 -0.142 0.000 0.775 64 E CB 2.223 31.890 29.700 -0.054 0.000 1.207 64 E HN -0.226 nan 8.360 nan 0.000 0.420 65 P HA 0.206 nan 4.420 nan 0.000 0.276 65 P C -2.645 174.242 177.300 -0.689 0.000 1.252 65 P CA -1.726 60.436 63.100 -1.565 0.000 0.802 65 P CB -0.259 30.834 31.700 -1.011 0.000 1.035 66 P HA 0.110 nan 4.420 nan 0.000 0.267 66 P C -0.523 176.606 177.300 -0.286 0.000 1.200 66 P CA 0.400 63.275 63.100 -0.376 0.000 0.772 66 P CB 0.153 31.660 31.700 -0.322 0.000 0.855 67 Q N 1.888 121.551 119.800 -0.229 0.000 2.360 67 Q HA 0.511 4.865 4.340 0.023 0.000 0.254 67 Q C -0.451 175.448 176.000 -0.168 0.000 0.975 67 Q CA -0.096 55.603 55.803 -0.173 0.000 0.912 67 Q CB 0.680 29.333 28.738 -0.142 0.000 1.212 67 Q HN 0.405 nan 8.270 nan 0.000 0.452 68 I N 3.318 123.797 120.570 -0.152 0.000 2.498 68 I HA 0.545 4.729 4.170 0.023 0.000 0.290 68 I C -0.459 175.577 176.117 -0.136 0.000 1.032 68 I CA -0.925 60.272 61.300 -0.171 0.000 1.073 68 I CB 1.802 39.683 38.000 -0.198 0.000 1.251 68 I HN 0.559 nan 8.210 nan 0.000 0.426 69 R N 4.309 124.723 120.500 -0.143 0.000 2.740 69 R HA 0.581 4.935 4.340 0.023 0.000 0.273 69 R C -1.774 174.471 176.300 -0.091 0.000 0.998 69 R CA -0.779 55.285 56.100 -0.059 0.000 0.900 69 R CB 1.491 31.781 30.300 -0.018 0.000 1.223 69 R HN 0.232 nan 8.270 nan 0.000 0.466 70 F N 2.055 121.969 119.950 -0.059 0.000 2.495 70 F HA 0.172 4.708 4.527 0.016 0.000 0.365 70 F C 1.454 177.257 175.800 0.006 0.000 1.090 70 F CA -0.286 57.703 58.000 -0.019 0.000 1.235 70 F CB 0.978 39.970 39.000 -0.013 0.000 1.119 70 F HN 0.394 nan 8.300 nan 0.000 0.562 71 L N 1.246 122.570 121.223 0.169 0.000 2.249 71 L HA 0.041 4.395 4.340 0.023 0.000 0.207 71 L C 0.846 177.833 176.870 0.196 0.000 1.090 71 L CA 0.619 55.541 54.840 0.137 0.000 0.802 71 L CB -0.285 41.821 42.059 0.079 0.000 0.947 71 L HN 0.495 nan 8.230 nan 0.000 0.453 72 T N 1.906 116.634 114.554 0.291 0.000 2.794 72 T HA 0.245 4.609 4.350 0.023 0.000 0.296 72 T C -2.296 172.605 174.700 0.336 0.000 0.949 72 T CA -1.086 61.195 62.100 0.302 0.000 1.101 72 T CB 1.119 70.196 68.868 0.347 0.000 0.905 72 T HN -0.118 nan 8.240 nan 0.000 0.516 73 P HA 0.323 nan 4.420 nan 0.000 0.266 73 P C -0.591 176.881 177.300 0.287 0.000 1.195 73 P CA -0.210 62.991 63.100 0.169 0.000 0.768 73 P CB 0.525 32.235 31.700 0.016 0.000 0.838 74 I N 2.183 122.787 120.570 0.057 0.000 2.827 74 I HA 0.369 4.553 4.170 0.023 0.000 0.298 74 I C -1.729 174.316 176.117 -0.120 0.000 1.235 74 I CA -1.257 60.045 61.300 0.005 0.000 1.021 74 I CB 1.838 39.496 38.000 -0.570 0.000 1.259 74 I HN 0.208 nan 8.210 nan 0.000 0.427 75 Y N 7.450 127.699 120.300 -0.085 0.000 2.417 75 Y HA 0.531 5.094 4.550 0.020 0.000 0.336 75 Y C -1.028 174.936 175.900 0.106 0.000 0.961 75 Y CA 0.008 57.971 58.100 -0.228 0.000 1.215 75 Y CB 0.146 38.386 38.460 -0.366 0.000 1.120 75 Y HN 0.532 nan 8.280 nan 0.000 0.499 76 H N 6.975 125.897 119.070 -0.246 0.000 3.112 76 H HA 0.227 4.797 4.556 0.022 0.000 0.347 76 H C -2.608 172.591 175.328 -0.215 0.000 1.188 76 H CA -1.808 54.213 56.048 -0.045 0.000 1.240 76 H CB 2.841 32.487 29.762 -0.193 0.000 1.920 76 H HN 0.341 nan 8.280 nan 0.000 0.535 77 P HA -0.075 nan 4.420 nan 0.000 0.217 77 P C 0.163 177.413 177.300 -0.084 0.000 1.148 77 P CA 1.596 64.533 63.100 -0.272 0.000 0.828 77 P CB 0.323 31.721 31.700 -0.504 0.000 0.783 78 N N -1.586 117.222 118.700 0.179 0.000 2.230 78 N HA 0.201 4.955 4.740 0.023 0.000 0.202 78 N C -0.108 175.368 175.510 -0.057 0.000 1.119 78 N CA 0.018 53.096 53.050 0.046 0.000 0.851 78 N CB 0.177 38.698 38.487 0.057 0.000 0.990 78 N HN 0.143 nan 8.380 nan 0.000 0.497 79 I N 0.602 121.117 120.570 -0.092 0.000 2.499 79 I HA 0.196 4.379 4.170 0.023 0.000 0.288 79 I C -0.779 175.236 176.117 -0.170 0.000 1.048 79 I CA -1.173 60.014 61.300 -0.187 0.000 1.062 79 I CB 1.692 39.444 38.000 -0.415 0.000 1.238 79 I HN 0.002 nan 8.210 nan 0.000 0.426 80 D N 3.344 123.670 120.400 -0.123 0.000 2.478 80 D HA 0.119 4.772 4.640 0.023 0.000 0.269 80 D C 1.065 177.297 176.300 -0.114 0.000 1.232 80 D CA -0.501 53.431 54.000 -0.113 0.000 1.059 80 D CB 0.937 41.694 40.800 -0.072 0.000 1.104 80 D HN 0.453 nan 8.370 nan 0.000 0.566 81 S N -1.628 114.017 115.700 -0.093 0.000 2.561 81 S HA 0.114 4.598 4.470 0.023 0.000 0.225 81 S C 1.425 176.015 174.600 -0.017 0.000 0.977 81 S CA 0.310 58.467 58.200 -0.072 0.000 0.926 81 S CB -0.461 62.714 63.200 -0.043 0.000 0.769 81 S HN 0.647 nan 8.310 nan 0.000 0.533 82 A N 0.204 123.017 122.820 -0.012 0.000 2.430 82 A HA 0.671 5.005 4.320 0.023 0.000 0.243 82 A C 1.547 179.149 177.584 0.030 0.000 1.254 82 A CA 0.184 52.229 52.037 0.014 0.000 0.914 82 A CB -0.720 18.285 19.000 0.009 0.000 0.998 82 A HN 1.400 nan 8.150 nan 0.000 0.515 83 G N -0.243 108.572 108.800 0.024 0.000 2.179 83 G HA2 -0.266 3.708 3.960 0.023 0.000 0.260 83 G HA3 -0.266 3.708 3.960 0.023 0.000 0.260 83 G C 0.340 175.298 174.900 0.097 0.000 0.977 83 G CA 0.216 45.373 45.100 0.095 0.000 0.641 83 G HN 0.612 nan 8.290 nan 0.000 0.533 84 R N -0.152 120.363 120.500 0.025 0.000 2.590 84 R HA 0.513 4.867 4.340 0.023 0.000 0.274 84 R C 0.464 176.767 176.300 0.006 0.000 1.061 84 R CA 0.242 56.348 56.100 0.009 0.000 1.081 84 R CB 0.478 30.770 30.300 -0.014 0.000 0.984 84 R HN 0.360 nan 8.270 nan 0.000 0.448 85 I N 2.022 122.598 120.570 0.010 0.000 2.378 85 I HA 0.175 4.358 4.170 0.023 0.000 0.291 85 I C -0.226 175.876 176.117 -0.026 0.000 0.992 85 I CA -0.788 60.510 61.300 -0.003 0.000 1.154 85 I CB 1.893 39.912 38.000 0.033 0.000 1.315 85 I HN 0.592 nan 8.210 nan 0.000 0.448 86 C N 8.581 127.858 119.300 -0.039 0.000 2.225 86 C HA 0.738 5.212 4.460 0.023 0.000 0.328 86 C C -0.589 174.385 174.990 -0.026 0.000 1.187 86 C CA -0.269 58.730 59.018 -0.031 0.000 1.665 86 C CB -0.697 27.022 27.740 -0.035 0.000 2.253 86 C HN 0.646 nan 8.230 nan 0.000 0.497 87 L N 7.217 128.433 121.223 -0.013 0.000 2.565 87 L HA 0.467 4.820 4.340 0.023 0.000 0.261 87 L C 0.719 177.599 176.870 0.017 0.000 0.932 87 L CA 0.030 54.868 54.840 -0.004 0.000 0.878 87 L CB 1.425 43.480 42.059 -0.006 0.000 1.333 87 L HN 0.748 nan 8.230 nan 0.000 0.409 88 D N 3.248 123.662 120.400 0.023 0.000 2.104 88 D HA -0.197 4.457 4.640 0.023 0.000 0.194 88 D C 1.484 177.831 176.300 0.079 0.000 0.994 88 D CA 2.139 56.163 54.000 0.040 0.000 0.830 88 D CB -0.652 40.166 40.800 0.030 0.000 0.959 88 D HN 0.445 nan 8.370 nan 0.000 0.452 89 V N -1.612 118.359 119.914 0.094 0.000 3.241 89 V HA 0.029 4.162 4.120 0.023 0.000 0.269 89 V C 2.039 178.275 176.094 0.238 0.000 1.151 89 V CA 0.799 63.207 62.300 0.180 0.000 1.158 89 V CB -1.060 30.862 31.823 0.164 0.000 0.764 89 V HN 0.189 nan 8.190 nan 0.000 0.508 90 L N 0.070 121.360 121.223 0.112 0.000 2.611 90 L HA 0.369 4.723 4.340 0.023 0.000 0.229 90 L C 0.906 177.786 176.870 0.017 0.000 1.137 90 L CA 0.347 55.207 54.840 0.035 0.000 0.901 90 L CB -0.100 41.950 42.059 -0.015 0.000 1.098 90 L HN 0.361 nan 8.230 nan 0.000 0.456 91 K N 0.501 120.951 120.400 0.083 0.000 2.426 91 K HA 0.517 4.851 4.320 0.023 0.000 0.251 91 K C -0.900 175.786 176.600 0.143 0.000 0.941 91 K CA -0.721 55.608 56.287 0.069 0.000 0.808 91 K CB 2.069 34.595 32.500 0.043 0.000 1.265 91 K HN -0.110 nan 8.250 nan 0.000 0.432 92 L N 3.659 124.956 121.223 0.124 0.000 2.439 92 L HA 0.388 4.742 4.340 0.023 0.000 0.261 92 L C -2.032 174.902 176.870 0.107 0.000 1.153 92 L CA -2.087 52.855 54.840 0.169 0.000 0.808 92 L CB 0.831 42.982 42.059 0.153 0.000 1.126 92 L HN 0.608 nan 8.230 nan 0.000 0.460 93 P HA -0.010 nan 4.420 nan 0.000 0.269 93 P C -1.950 175.378 177.300 0.047 0.000 1.217 93 P CA -0.673 62.461 63.100 0.057 0.000 0.783 93 P CB -0.019 31.709 31.700 0.046 0.000 0.898 94 P HA -0.054 nan 4.420 nan 0.000 0.221 94 P C 1.287 178.601 177.300 0.023 0.000 1.155 94 P CA 1.311 64.425 63.100 0.023 0.000 0.812 94 P CB 0.216 31.925 31.700 0.015 0.000 0.801 95 K N 0.733 121.147 120.400 0.024 0.000 2.057 95 K HA 0.024 4.358 4.320 0.023 0.000 0.206 95 K C 1.376 177.993 176.600 0.028 0.000 1.050 95 K CA 1.133 57.432 56.287 0.020 0.000 0.935 95 K CB -0.803 31.706 32.500 0.016 0.000 0.715 95 K HN 0.108 nan 8.250 nan 0.000 0.439 96 G N -1.324 107.502 108.800 0.044 0.000 2.588 96 G HA2 0.454 4.428 3.960 0.023 0.000 0.281 96 G HA3 0.454 4.428 3.960 0.023 0.000 0.281 96 G C -0.037 174.904 174.900 0.069 0.000 1.236 96 G CA -0.183 44.955 45.100 0.064 0.000 0.969 96 G HN 0.307 nan 8.290 nan 0.000 0.504 97 A N -1.154 121.721 122.820 0.091 0.000 2.545 97 A HA 0.289 4.623 4.320 0.023 0.000 0.263 97 A C 0.442 178.070 177.584 0.074 0.000 1.202 97 A CA -0.537 51.536 52.037 0.060 0.000 0.959 97 A CB -0.164 18.856 19.000 0.033 0.000 1.124 97 A HN 0.681 nan 8.150 nan 0.000 0.543 98 W N 2.964 124.262 121.300 -0.004 0.000 2.251 98 W HA 0.393 5.069 4.660 0.027 0.000 0.327 98 W C -0.386 176.127 176.519 -0.010 0.000 1.361 98 W CA 0.476 57.817 57.345 -0.006 0.000 1.234 98 W CB 0.342 29.802 29.460 0.000 0.000 1.212 98 W HN 0.399 nan 8.180 nan 0.000 0.557 99 R N 4.581 124.382 120.500 -1.165 0.000 2.774 99 R HA 0.386 4.739 4.340 0.023 0.000 0.272 99 R C -2.443 173.092 176.300 -1.275 0.000 1.000 99 R CA -1.840 53.722 56.100 -0.896 0.000 0.906 99 R CB 1.053 31.093 30.300 -0.434 0.000 1.227 99 R HN 0.014 nan 8.270 nan 0.000 0.468 100 P HA -0.118 nan 4.420 nan 0.000 0.225 100 P C 0.652 177.681 177.300 -0.451 0.000 1.148 100 P CA 1.064 63.852 63.100 -0.520 0.000 0.779 100 P CB 0.183 31.683 31.700 -0.332 0.000 0.780 101 S N -1.903 113.554 115.700 -0.405 0.000 2.561 101 S HA 0.049 4.532 4.470 0.023 0.000 0.225 101 S C 0.914 175.327 174.600 -0.312 0.000 0.977 101 S CA 0.206 58.237 58.200 -0.282 0.000 0.926 101 S CB -0.904 62.178 63.200 -0.197 0.000 0.769 101 S HN 0.051 nan 8.310 nan 0.000 0.533 102 L N 2.005 122.902 121.223 -0.543 0.000 2.543 102 L HA 0.451 4.805 4.340 0.023 0.000 0.231 102 L C 0.278 177.029 176.870 -0.199 0.000 1.194 102 L CA -0.725 53.858 54.840 -0.429 0.000 0.823 102 L CB 0.165 41.843 42.059 -0.634 0.000 1.374 102 L HN 0.429 nan 8.230 nan 0.000 0.507 103 N N -2.153 116.613 118.700 0.111 0.000 3.179 103 N HA 0.236 4.990 4.740 0.023 0.000 0.250 103 N C 0.090 175.793 175.510 0.322 0.000 1.507 103 N CA -0.817 52.424 53.050 0.319 0.000 0.883 103 N CB 0.550 39.133 38.487 0.160 0.000 1.435 103 N HN 0.380 nan 8.380 nan 0.000 0.532 104 I N -0.161 120.556 120.570 0.245 0.000 2.194 104 I HA -0.270 3.914 4.170 0.023 0.000 0.246 104 I C 2.335 178.489 176.117 0.062 0.000 1.093 104 I CA 2.237 63.593 61.300 0.093 0.000 1.355 104 I CB -0.526 37.462 38.000 -0.020 0.000 1.046 104 I HN 0.773 nan 8.210 nan 0.000 0.413 105 A N 0.517 123.374 122.820 0.062 0.000 1.898 105 A HA -0.223 4.111 4.320 0.023 0.000 0.216 105 A C 2.467 180.078 177.584 0.046 0.000 1.181 105 A CA 2.353 54.414 52.037 0.039 0.000 0.620 105 A CB -1.204 17.818 19.000 0.036 0.000 0.819 105 A HN 0.532 nan 8.150 nan 0.000 0.442 106 T N -1.495 113.098 114.554 0.066 0.000 2.904 106 T HA -0.109 4.255 4.350 0.023 0.000 0.267 106 T C 1.750 176.491 174.700 0.069 0.000 1.059 106 T CA 1.818 63.950 62.100 0.054 0.000 1.137 106 T CB -1.124 67.765 68.868 0.035 0.000 0.879 106 T HN 0.752 nan 8.240 nan 0.000 0.467 107 V N 0.135 120.116 119.914 0.111 0.000 2.548 107 V HA 0.118 4.251 4.120 0.023 0.000 0.249 107 V C 2.596 178.705 176.094 0.025 0.000 1.055 107 V CA 1.078 63.437 62.300 0.097 0.000 1.065 107 V CB -1.219 30.696 31.823 0.154 0.000 0.681 107 V HN 0.456 nan 8.190 nan 0.000 0.462 108 L N 0.608 121.832 121.223 0.002 0.000 2.093 108 L HA -0.104 4.250 4.340 0.023 0.000 0.208 108 L C 2.838 179.701 176.870 -0.012 0.000 1.085 108 L CA 2.056 56.874 54.840 -0.037 0.000 0.755 108 L CB -1.013 41.018 42.059 -0.047 0.000 0.904 108 L HN 0.350 nan 8.230 nan 0.000 0.435 109 T N -1.150 113.410 114.554 0.011 0.000 2.821 109 T HA -0.145 4.219 4.350 0.023 0.000 0.267 109 T C 2.138 176.850 174.700 0.019 0.000 1.046 109 T CA 1.553 63.664 62.100 0.019 0.000 1.139 109 T CB -0.083 68.800 68.868 0.024 0.000 0.871 109 T HN 0.264 nan 8.240 nan 0.000 0.454 110 S N 1.138 116.850 115.700 0.020 0.000 2.382 110 S HA 0.015 4.499 4.470 0.023 0.000 0.228 110 S C 2.020 176.624 174.600 0.006 0.000 1.027 110 S CA 0.832 59.044 58.200 0.019 0.000 0.991 110 S CB -0.378 62.840 63.200 0.030 0.000 0.823 110 S HN 0.426 nan 8.310 nan 0.000 0.469 111 I N 1.500 122.065 120.570 -0.007 0.000 2.252 111 I HA -0.219 3.964 4.170 0.023 0.000 0.245 111 I C 2.804 178.914 176.117 -0.012 0.000 1.102 111 I CA 1.207 62.495 61.300 -0.021 0.000 1.385 111 I CB -0.369 37.598 38.000 -0.055 0.000 1.064 111 I HN 0.359 nan 8.210 nan 0.000 0.414 112 Q N 0.968 120.768 119.800 -0.000 0.000 2.096 112 Q HA -0.270 4.084 4.340 0.023 0.000 0.204 112 Q C 2.313 178.333 176.000 0.033 0.000 0.982 112 Q CA 1.823 57.637 55.803 0.020 0.000 0.850 112 Q CB -0.127 28.632 28.738 0.035 0.000 0.901 112 Q HN 0.422 nan 8.270 nan 0.000 0.422 113 L N 0.588 121.831 121.223 0.033 0.000 2.093 113 L HA -0.124 4.229 4.340 0.023 0.000 0.208 113 L C 2.185 179.085 176.870 0.051 0.000 1.085 113 L CA 1.335 56.202 54.840 0.045 0.000 0.755 113 L CB -0.714 41.367 42.059 0.036 0.000 0.904 113 L HN 0.401 nan 8.230 nan 0.000 0.435 114 L N -0.810 120.428 121.223 0.025 0.000 2.079 114 L HA -0.225 4.128 4.340 0.023 0.000 0.210 114 L C 2.347 179.283 176.870 0.109 0.000 1.081 114 L CA 1.930 56.787 54.840 0.029 0.000 0.752 114 L CB -0.414 41.617 42.059 -0.047 0.000 0.896 114 L HN 0.330 nan 8.230 nan 0.000 0.433 115 M N -1.518 118.090 119.600 0.014 0.000 2.117 115 M HA -0.211 4.282 4.480 0.023 0.000 0.262 115 M C 2.221 178.705 176.300 0.307 0.000 1.065 115 M CA 2.020 57.346 55.300 0.043 0.000 1.114 115 M CB -0.367 32.126 32.600 -0.178 0.000 1.361 115 M HN 0.212 nan 8.290 nan 0.000 0.408 116 S N -0.274 115.555 115.700 0.215 0.000 2.406 116 S HA -0.045 4.439 4.470 0.023 0.000 0.228 116 S C 0.438 175.148 174.600 0.182 0.000 1.020 116 S CA 0.953 59.283 58.200 0.218 0.000 0.965 116 S CB -0.163 63.127 63.200 0.150 0.000 0.798 116 S HN 0.460 nan 8.310 nan 0.000 0.488 117 E N 1.024 121.303 120.200 0.132 0.000 3.108 117 E HA 0.272 4.636 4.350 0.023 0.000 0.228 117 E C -2.864 173.727 176.600 -0.015 0.000 1.176 117 E CA -1.825 54.616 56.400 0.068 0.000 0.881 117 E CB 1.360 31.095 29.700 0.058 0.000 1.354 117 E HN 0.191 nan 8.360 nan 0.000 0.400 118 P HA -0.025 nan 4.420 nan 0.000 0.269 118 P C -0.727 176.372 177.300 -0.336 0.000 1.217 118 P CA 0.005 62.863 63.100 -0.403 0.000 0.783 118 P CB 0.500 31.470 31.700 -1.216 0.000 0.898 119 N N 2.186 120.742 118.700 -0.241 0.000 2.936 119 N HA 0.156 4.910 4.740 0.023 0.000 0.243 119 N C -1.743 173.637 175.510 -0.217 0.000 1.149 119 N CA -1.240 51.705 53.050 -0.175 0.000 0.914 119 N CB 0.599 39.033 38.487 -0.088 0.000 1.179 119 N HN 0.376 nan 8.380 nan 0.000 0.502 120 P HA -0.172 nan 4.420 nan 0.000 0.225 120 P C 0.449 177.670 177.300 -0.131 0.000 1.148 120 P CA 1.088 64.040 63.100 -0.246 0.000 0.779 120 P CB 0.258 31.854 31.700 -0.174 0.000 0.780 121 D N -0.181 120.162 120.400 -0.096 0.000 2.218 121 D HA -0.136 4.518 4.640 0.023 0.000 0.204 121 D C -0.040 176.228 176.300 -0.052 0.000 0.976 121 D CA 0.936 54.900 54.000 -0.058 0.000 0.853 121 D CB -0.565 40.209 40.800 -0.043 0.000 0.939 121 D HN 0.133 nan 8.370 nan 0.000 0.481 122 D N 1.211 121.573 120.400 -0.064 0.000 2.607 122 D HA 0.258 4.912 4.640 0.023 0.000 0.318 122 D C -2.399 173.865 176.300 -0.061 0.000 1.212 122 D CA -1.376 52.594 54.000 -0.051 0.000 0.861 122 D CB 1.496 42.273 40.800 -0.038 0.000 1.064 122 D HN 0.145 nan 8.370 nan 0.000 0.500 123 P HA 0.146 nan 4.420 nan 0.000 0.279 123 P C 0.352 177.615 177.300 -0.063 0.000 1.252 123 P CA -0.656 62.396 63.100 -0.081 0.000 0.811 123 P CB 2.065 33.712 31.700 -0.088 0.000 1.035 124 L N 0.822 122.003 121.223 -0.069 0.000 2.357 124 L HA 0.235 4.589 4.340 0.023 0.000 0.211 124 L C 1.050 177.875 176.870 -0.075 0.000 1.075 124 L CA 1.428 56.229 54.840 -0.064 0.000 0.830 124 L CB -0.438 41.581 42.059 -0.066 0.000 0.996 124 L HN 0.324 nan 8.230 nan 0.000 0.467 125 M N -0.680 118.860 119.600 -0.099 0.000 2.131 125 M HA 0.319 4.813 4.480 0.023 0.000 0.345 125 M C 1.210 177.452 176.300 -0.096 0.000 1.060 125 M CA -0.222 55.009 55.300 -0.115 0.000 1.011 125 M CB 0.634 33.125 32.600 -0.182 0.000 1.328 125 M HN 0.051 nan 8.290 nan 0.000 0.396 126 A N 2.207 124.992 122.820 -0.059 0.000 1.908 126 A HA -0.156 4.178 4.320 0.023 0.000 0.218 126 A C 1.494 179.067 177.584 -0.017 0.000 1.181 126 A CA 1.911 53.928 52.037 -0.034 0.000 0.627 126 A CB -0.199 18.793 19.000 -0.014 0.000 0.818 126 A HN 0.647 nan 8.150 nan 0.000 0.445 127 D N -0.193 120.198 120.400 -0.016 0.000 2.149 127 D HA -0.035 4.619 4.640 0.023 0.000 0.201 127 D C 1.845 178.160 176.300 0.025 0.000 0.972 127 D CA 0.873 54.884 54.000 0.019 0.000 0.835 127 D CB -0.325 40.492 40.800 0.029 0.000 0.966 127 D HN 0.524 nan 8.370 nan 0.000 0.476 128 I N 0.350 120.888 120.570 -0.053 0.000 2.226 128 I HA -0.240 3.944 4.170 0.023 0.000 0.245 128 I C 2.441 178.546 176.117 -0.019 0.000 1.100 128 I CA 0.808 62.070 61.300 -0.063 0.000 1.374 128 I CB -0.222 37.577 38.000 -0.335 0.000 1.057 128 I HN -0.049 nan 8.210 nan 0.000 0.413 129 S N 0.257 115.906 115.700 -0.086 0.000 2.368 129 S HA -0.181 4.303 4.470 0.023 0.000 0.225 129 S C 2.237 176.820 174.600 -0.028 0.000 1.030 129 S CA 2.034 60.168 58.200 -0.109 0.000 0.999 129 S CB -0.144 62.984 63.200 -0.121 0.000 0.844 129 S HN 0.400 nan 8.310 nan 0.000 0.459 130 S N 0.847 116.567 115.700 0.033 0.000 2.368 130 S HA -0.097 4.386 4.470 0.023 0.000 0.225 130 S C 1.845 176.531 174.600 0.144 0.000 1.030 130 S CA 1.280 59.551 58.200 0.120 0.000 0.999 130 S CB -0.466 62.844 63.200 0.184 0.000 0.844 130 S HN 0.675 nan 8.310 nan 0.000 0.459 131 E N 0.197 120.489 120.200 0.153 0.000 2.077 131 E HA -0.191 4.173 4.350 0.023 0.000 0.193 131 E C 1.829 178.513 176.600 0.139 0.000 0.989 131 E CA 1.079 57.597 56.400 0.198 0.000 0.800 131 E CB -0.194 29.683 29.700 0.295 0.000 0.746 131 E HN 0.534 nan 8.360 nan 0.000 0.452 132 F N 1.576 121.444 119.950 -0.137 0.000 2.095 132 F HA -0.183 4.358 4.527 0.024 0.000 0.298 132 F C 2.002 177.602 175.800 -0.333 0.000 1.104 132 F CA 1.691 59.424 58.000 -0.445 0.000 1.232 132 F CB 0.052 38.540 39.000 -0.854 0.000 0.987 132 F HN -0.122 nan 8.300 nan 0.000 0.475 133 K N -1.380 118.878 120.400 -0.236 0.000 2.148 133 K HA -0.140 4.194 4.320 0.023 0.000 0.204 133 K C 1.119 177.373 176.600 -0.578 0.000 1.050 133 K CA 1.566 57.535 56.287 -0.529 0.000 0.942 133 K CB -0.205 31.781 32.500 -0.856 0.000 0.724 133 K HN 0.354 nan 8.250 nan 0.000 0.446 134 Y N -1.358 118.904 120.300 -0.063 0.000 2.432 134 Y HA 0.210 4.774 4.550 0.022 0.000 0.252 134 Y C 0.349 176.230 175.900 -0.032 0.000 1.097 134 Y CA -0.538 57.537 58.100 -0.041 0.000 1.250 134 Y CB 0.720 39.174 38.460 -0.011 0.000 1.245 134 Y HN -0.069 nan 8.280 nan 0.000 0.522 135 N N 0.306 119.062 118.700 0.093 0.000 2.673 135 N HA 0.099 4.853 4.740 0.023 0.000 0.265 135 N C 0.776 176.321 175.510 0.059 0.000 1.709 135 N CA 0.022 53.120 53.050 0.080 0.000 0.792 135 N CB 0.393 38.949 38.487 0.114 0.000 1.286 135 N HN -0.112 nan 8.380 nan 0.000 0.506 136 K N 1.119 121.498 120.400 -0.035 0.000 2.074 136 K HA 0.043 4.377 4.320 0.023 0.000 0.209 136 K C -1.101 175.539 176.600 0.066 0.000 1.048 136 K CA 1.911 58.163 56.287 -0.058 0.000 0.926 136 K CB -0.667 31.712 32.500 -0.202 0.000 0.713 136 K HN 0.299 nan 8.250 nan 0.000 0.444 137 P HA -0.098 nan 4.420 nan 0.000 0.217 137 P C 0.732 178.060 177.300 0.046 0.000 1.150 137 P CA 1.782 64.902 63.100 0.034 0.000 0.832 137 P CB -0.062 31.648 31.700 0.017 0.000 0.787 138 A N -1.226 121.638 122.820 0.073 0.000 1.929 138 A HA -0.164 4.169 4.320 0.023 0.000 0.216 138 A C 2.064 179.706 177.584 0.097 0.000 1.176 138 A CA 1.051 53.132 52.037 0.073 0.000 0.628 138 A CB -1.778 17.280 19.000 0.097 0.000 0.816 138 A HN 0.136 nan 8.150 nan 0.000 0.444 139 F N 0.945 120.933 119.950 0.064 0.000 2.069 139 F HA -0.206 4.333 4.527 0.021 0.000 0.298 139 F C 1.899 177.744 175.800 0.075 0.000 1.113 139 F CA 1.999 60.084 58.000 0.141 0.000 1.214 139 F CB -0.414 38.681 39.000 0.158 0.000 0.978 139 F HN 0.151 nan 8.300 nan 0.000 0.474 140 L N 0.367 121.584 121.223 -0.010 0.000 2.012 140 L HA -0.266 4.087 4.340 0.023 0.000 0.210 140 L C 2.624 179.363 176.870 -0.218 0.000 1.073 140 L CA 2.073 56.828 54.840 -0.141 0.000 0.748 140 L CB -0.917 41.146 42.059 0.006 0.000 0.891 140 L HN 0.179 nan 8.230 nan 0.000 0.431 141 K N 0.762 121.080 120.400 -0.136 0.000 2.009 141 K HA -0.215 4.119 4.320 0.023 0.000 0.210 141 K C 1.794 178.274 176.600 -0.199 0.000 1.049 141 K CA 2.179 58.390 56.287 -0.127 0.000 0.929 141 K CB -0.148 32.310 32.500 -0.069 0.000 0.714 141 K HN 0.331 nan 8.250 nan 0.000 0.440 142 N N -0.088 118.439 118.700 -0.288 0.000 2.223 142 N HA -0.147 4.607 4.740 0.023 0.000 0.185 142 N C 1.703 176.844 175.510 -0.615 0.000 1.016 142 N CA 0.993 53.759 53.050 -0.474 0.000 0.863 142 N CB -0.105 37.959 38.487 -0.705 0.000 0.983 142 N HN 0.315 nan 8.380 nan 0.000 0.429 143 A N 1.428 123.859 122.820 -0.649 0.000 1.897 143 A HA -0.066 4.267 4.320 0.023 0.000 0.215 143 A C 2.079 179.570 177.584 -0.155 0.000 1.181 143 A CA 0.969 52.752 52.037 -0.424 0.000 0.620 143 A CB -0.275 18.269 19.000 -0.759 0.000 0.821 143 A HN 0.184 nan 8.150 nan 0.000 0.443 144 R N -0.479 119.909 120.500 -0.186 0.000 2.091 144 R HA -0.178 4.176 4.340 0.023 0.000 0.238 144 R C 2.441 178.741 176.300 -0.000 0.000 1.136 144 R CA 1.803 57.865 56.100 -0.062 0.000 0.959 144 R CB -0.392 29.863 30.300 -0.075 0.000 0.856 144 R HN 0.677 nan 8.270 nan 0.000 0.437 145 Q N -0.783 118.996 119.800 -0.034 0.000 2.124 145 Q HA -0.186 4.168 4.340 0.023 0.000 0.202 145 Q C 1.779 177.773 176.000 -0.009 0.000 0.977 145 Q CA 1.389 57.170 55.803 -0.037 0.000 0.850 145 Q CB -0.112 28.584 28.738 -0.069 0.000 0.901 145 Q HN 0.398 nan 8.270 nan 0.000 0.429 146 W N 0.581 121.853 121.300 -0.047 0.000 2.363 146 W HA -0.141 4.525 4.660 0.009 0.000 0.296 146 W C 2.373 179.017 176.519 0.209 0.000 1.212 146 W CA 1.588 59.005 57.345 0.121 0.000 1.260 146 W CB -0.390 29.151 29.460 0.135 0.000 1.131 146 W HN 0.072 nan 8.180 nan 0.000 0.530 147 T N -0.384 114.403 114.554 0.389 0.000 2.708 147 T HA -0.265 4.099 4.350 0.023 0.000 0.266 147 T C 1.475 176.251 174.700 0.128 0.000 1.037 147 T CA 1.804 64.106 62.100 0.336 0.000 1.146 147 T CB -0.337 68.747 68.868 0.360 0.000 0.865 147 T HN 0.169 nan 8.240 nan 0.000 0.435 148 E N 1.108 121.342 120.200 0.056 0.000 2.077 148 E HA -0.144 4.219 4.350 0.023 0.000 0.193 148 E C 2.161 178.706 176.600 -0.092 0.000 0.989 148 E CA 1.314 57.699 56.400 -0.024 0.000 0.800 148 E CB -0.075 29.599 29.700 -0.043 0.000 0.746 148 E HN 0.414 nan 8.360 nan 0.000 0.452 149 K N -1.459 118.849 120.400 -0.154 0.000 2.057 149 K HA -0.153 4.180 4.320 0.023 0.000 0.206 149 K C 1.252 177.588 176.600 -0.440 0.000 1.050 149 K CA 1.781 57.852 56.287 -0.360 0.000 0.935 149 K CB -0.023 32.132 32.500 -0.575 0.000 0.715 149 K HN 0.290 nan 8.250 nan 0.000 0.439 150 H N -2.602 116.425 119.070 -0.071 0.000 3.058 150 H HA 0.327 4.897 4.556 0.024 0.000 0.258 150 H C 0.404 175.707 175.328 -0.042 0.000 1.015 150 H CA 0.446 56.480 56.048 -0.023 0.000 1.210 150 H CB 1.286 31.095 29.762 0.079 0.000 1.481 150 H HN 0.208 nan 8.280 nan 0.000 0.492 151 A N 0.623 123.444 122.820 0.003 0.000 2.538 151 A HA 0.332 4.665 4.320 0.023 0.000 0.269 151 A C 0.275 177.748 177.584 -0.184 0.000 1.231 151 A CA -0.194 51.702 52.037 -0.235 0.000 0.948 151 A CB 0.321 18.916 19.000 -0.674 0.000 1.110 151 A HN 0.095 nan 8.150 nan 0.000 0.529 152 R N 0.364 120.809 120.500 -0.092 0.000 2.576 152 R HA 0.223 4.576 4.340 0.023 0.000 0.283 152 R C -0.383 175.881 176.300 -0.060 0.000 1.493 152 R CA -0.359 55.700 56.100 -0.068 0.000 1.170 152 R CB 1.007 31.279 30.300 -0.047 0.000 1.189 152 R HN 0.196 nan 8.270 nan 0.000 0.542 153 Q N 0.787 120.557 119.800 -0.051 0.000 2.226 153 Q HA -0.040 4.314 4.340 0.023 0.000 0.204 153 Q C 0.457 176.432 176.000 -0.041 0.000 0.975 153 Q CA 1.349 57.127 55.803 -0.043 0.000 0.866 153 Q CB 0.111 28.830 28.738 -0.030 0.000 0.915 153 Q HN 0.281 nan 8.270 nan 0.000 0.440 154 K N 0.000 120.377 120.400 -0.038 0.000 2.780 154 K HA 0.000 4.334 4.320 0.023 0.000 0.191 154 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 154 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543