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 2gzj_1_B DATA FIRST_RESID 4 DATA SEQUENCE KRNKPGKATG KGKPVGDKWL DDAGKDSGAP IPDRIADKLR DKEFKSFDDF DATA SEQUENCE RKAVWEEVSK DPELSKNLNP SNKSSVSKGY SPFTPKNQQV GGRKVYELHH DATA SEQUENCE DKPISQGGEV YDMDNIRVTT PKRHIDIHRG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.574 176.600 -0.043 0.000 0.988 4 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 4 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 5 R N 0.691 121.147 120.500 -0.073 0.000 2.285 5 R HA 0.066 4.403 4.340 -0.005 0.000 0.213 5 R C 0.401 176.760 176.300 0.099 0.000 1.068 5 R CA 1.039 57.106 56.100 -0.054 0.000 1.004 5 R CB 0.004 30.271 30.300 -0.055 0.000 0.873 5 R HN 0.098 nan 8.270 nan 0.000 0.467 6 N N -0.008 118.753 118.700 0.101 0.000 2.204 6 N HA 0.006 4.743 4.740 -0.005 0.000 0.219 6 N C -0.552 175.047 175.510 0.148 0.000 1.151 6 N CA 0.135 53.268 53.050 0.138 0.000 0.867 6 N CB 0.650 39.194 38.487 0.096 0.000 1.043 6 N HN -0.068 nan 8.380 nan 0.000 0.516 7 K N 1.870 122.369 120.400 0.166 0.000 2.159 7 K HA 0.405 4.722 4.320 -0.005 0.000 0.266 7 K C -2.718 174.029 176.600 0.245 0.000 0.975 7 K CA -1.944 54.440 56.287 0.162 0.000 0.865 7 K CB 1.319 33.892 32.500 0.121 0.000 1.087 7 K HN -0.137 nan 8.250 nan 0.000 0.446 8 P HA 0.083 nan 4.420 nan 0.000 0.265 8 P C -0.606 176.702 177.300 0.012 0.000 1.187 8 P CA 0.070 63.217 63.100 0.078 0.000 0.766 8 P CB 0.597 32.312 31.700 0.025 0.000 0.820 9 G N 1.165 109.774 108.800 -0.318 0.000 2.704 9 G HA2 0.466 4.423 3.960 -0.005 0.000 0.293 9 G HA3 0.466 4.423 3.960 -0.005 0.000 0.293 9 G C -1.559 173.056 174.900 -0.475 0.000 1.421 9 G CA -0.780 44.087 45.100 -0.389 0.000 0.870 9 G HN 0.254 nan 8.290 nan 0.000 0.492 10 K N 0.300 120.580 120.400 -0.201 0.000 2.143 10 K HA 0.618 4.935 4.320 -0.005 0.000 0.272 10 K C 0.378 176.984 176.600 0.011 0.000 1.001 10 K CA -0.333 55.899 56.287 -0.093 0.000 0.915 10 K CB 1.970 34.442 32.500 -0.047 0.000 1.047 10 K HN 0.638 nan 8.250 nan 0.000 0.458 11 A N 2.034 124.951 122.820 0.161 0.000 2.425 11 A HA 0.294 4.611 4.320 -0.005 0.000 0.249 11 A C 0.256 177.920 177.584 0.134 0.000 1.084 11 A CA -0.020 52.139 52.037 0.202 0.000 0.781 11 A CB 0.058 19.302 19.000 0.407 0.000 1.019 11 A HN 0.789 nan 8.150 nan 0.000 0.490 12 T N -0.980 113.634 114.554 0.101 0.000 2.838 12 T HA 0.876 5.223 4.350 -0.005 0.000 0.292 12 T C 0.157 174.895 174.700 0.063 0.000 1.113 12 T CA -0.047 62.096 62.100 0.072 0.000 1.008 12 T CB 1.273 70.174 68.868 0.055 0.000 1.259 12 T HN 2.623 nan 8.240 nan 0.000 0.520 13 G N 0.394 109.222 108.800 0.047 0.000 2.663 13 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.686 13 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.686 13 G C -0.135 174.785 174.900 0.034 0.000 1.288 13 G CA -0.039 45.083 45.100 0.037 0.000 0.836 13 G HN 0.864 nan 8.290 nan 0.000 0.584 14 K N 0.266 120.680 120.400 0.023 0.000 2.335 14 K HA 0.435 4.752 4.320 -0.005 0.000 0.195 14 K C 1.646 178.248 176.600 0.003 0.000 1.058 14 K CA 0.915 57.208 56.287 0.011 0.000 0.988 14 K CB 0.300 32.804 32.500 0.006 0.000 0.880 14 K HN 2.125 nan 8.250 nan 0.000 0.513 15 G N 1.946 110.751 108.800 0.010 0.000 2.697 15 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.240 15 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.240 15 G C -0.850 174.043 174.900 -0.010 0.000 1.346 15 G CA -0.448 44.651 45.100 -0.001 0.000 0.887 15 G HN 0.044 nan 8.290 nan 0.000 0.569 16 K N 0.157 120.542 120.400 -0.025 0.000 2.482 16 K HA 0.560 4.877 4.320 -0.005 0.000 0.257 16 K C -2.773 173.793 176.600 -0.057 0.000 0.969 16 K CA -1.749 54.525 56.287 -0.023 0.000 0.842 16 K CB 2.144 34.648 32.500 0.006 0.000 1.359 16 K HN 0.301 nan 8.250 nan 0.000 0.441 17 P HA 0.039 nan 4.420 nan 0.000 0.268 17 P C -0.388 176.876 177.300 -0.060 0.000 1.204 17 P CA -0.338 62.726 63.100 -0.061 0.000 0.768 17 P CB 0.558 32.237 31.700 -0.035 0.000 0.842 18 V N 0.838 120.687 119.914 -0.108 0.000 3.126 18 V HA 0.999 5.116 4.120 -0.005 0.000 0.314 18 V C 0.015 176.082 176.094 -0.044 0.000 1.138 18 V CA -0.573 61.680 62.300 -0.079 0.000 1.034 18 V CB 1.862 33.546 31.823 -0.232 0.000 1.075 18 V HN 0.632 nan 8.190 nan 0.000 0.442 19 G N 0.040 108.860 108.800 0.033 0.000 3.217 19 G HA2 0.468 4.425 3.960 -0.005 0.000 0.213 19 G HA3 0.468 4.425 3.960 -0.005 0.000 0.213 19 G C -0.276 174.680 174.900 0.094 0.000 1.294 19 G CA 0.072 45.198 45.100 0.043 0.000 0.987 19 G HN 0.652 nan 8.290 nan 0.000 0.584 20 D N -0.595 119.854 120.400 0.082 0.000 2.218 20 D HA -0.090 4.547 4.640 -0.005 0.000 0.204 20 D C 1.932 178.309 176.300 0.129 0.000 0.976 20 D CA 0.959 55.019 54.000 0.100 0.000 0.853 20 D CB 0.180 41.021 40.800 0.068 0.000 0.939 20 D HN 0.473 nan 8.370 nan 0.000 0.481 21 K N -0.299 120.174 120.400 0.121 0.000 2.522 21 K HA -0.062 4.255 4.320 -0.005 0.000 0.194 21 K C 1.551 178.242 176.600 0.152 0.000 1.026 21 K CA -0.251 56.102 56.287 0.111 0.000 1.119 21 K CB -0.230 32.318 32.500 0.080 0.000 0.856 21 K HN 0.017 nan 8.250 nan 0.000 0.513 22 W N 1.172 122.471 121.300 -0.001 0.000 2.290 22 W HA -0.283 4.373 4.660 -0.006 0.000 0.328 22 W C 0.888 177.394 176.519 -0.023 0.000 1.272 22 W CA 1.920 59.257 57.345 -0.014 0.000 1.262 22 W CB -0.514 28.930 29.460 -0.026 0.000 1.151 22 W HN 0.126 nan 8.180 nan 0.000 0.473 23 L N 0.551 121.606 121.223 -0.280 0.000 2.376 23 L HA -0.135 4.202 4.340 -0.005 0.000 0.219 23 L C 1.957 178.723 176.870 -0.173 0.000 1.133 23 L CA 1.208 55.713 54.840 -0.559 0.000 0.816 23 L CB -0.839 40.806 42.059 -0.689 0.000 0.933 23 L HN -0.083 nan 8.230 nan 0.000 0.449 24 D N 0.195 120.569 120.400 -0.043 0.000 2.144 24 D HA -0.175 4.462 4.640 -0.005 0.000 0.199 24 D C 1.672 177.978 176.300 0.011 0.000 0.984 24 D CA 1.064 55.075 54.000 0.019 0.000 0.834 24 D CB -0.132 40.690 40.800 0.037 0.000 0.955 24 D HN 0.199 nan 8.370 nan 0.000 0.465 25 D N -0.004 120.392 120.400 -0.007 0.000 2.263 25 D HA -0.049 4.588 4.640 -0.005 0.000 0.208 25 D C 1.825 178.119 176.300 -0.011 0.000 0.971 25 D CA 0.719 54.724 54.000 0.007 0.000 0.867 25 D CB -0.224 40.601 40.800 0.042 0.000 0.929 25 D HN 0.158 nan 8.370 nan 0.000 0.492 26 A N 0.319 123.108 122.820 -0.051 0.000 2.121 26 A HA 0.049 4.366 4.320 -0.005 0.000 0.218 26 A C 2.166 179.774 177.584 0.041 0.000 1.154 26 A CA 1.470 53.501 52.037 -0.011 0.000 0.679 26 A CB -0.487 18.516 19.000 0.004 0.000 0.795 26 A HN 0.272 nan 8.150 nan 0.000 0.458 27 G N -0.826 108.000 108.800 0.042 0.000 3.141 27 G HA2 0.295 4.252 3.960 -0.005 0.000 0.218 27 G HA3 0.295 4.252 3.960 -0.005 0.000 0.218 27 G C 0.391 175.302 174.900 0.018 0.000 1.170 27 G CA -0.140 44.978 45.100 0.029 0.000 0.769 27 G HN 0.483 nan 8.290 nan 0.000 0.546 28 K N 0.485 120.895 120.400 0.017 0.000 2.426 28 K HA 0.425 4.742 4.320 -0.005 0.000 0.251 28 K C -0.461 176.148 176.600 0.015 0.000 0.941 28 K CA -0.912 55.384 56.287 0.016 0.000 0.808 28 K CB 2.203 34.715 32.500 0.020 0.000 1.265 28 K HN -0.106 nan 8.250 nan 0.000 0.432 29 D N 0.269 120.677 120.400 0.013 0.000 3.685 29 D HA -0.221 4.416 4.640 -0.005 0.000 0.152 29 D C 0.391 176.700 176.300 0.014 0.000 0.966 29 D CA 1.621 55.631 54.000 0.016 0.000 1.085 29 D CB -0.864 39.950 40.800 0.024 0.000 0.521 29 D HN 0.527 nan 8.370 nan 0.000 0.543 30 S N 1.587 117.305 115.700 0.031 0.000 2.634 30 S HA 0.466 4.933 4.470 -0.005 0.000 0.221 30 S C 0.882 175.520 174.600 0.064 0.000 0.952 30 S CA 0.857 59.088 58.200 0.051 0.000 0.930 30 S CB 0.415 63.662 63.200 0.079 0.000 0.780 30 S HN 0.914 nan 8.310 nan 0.000 0.498 31 G N 1.177 110.000 108.800 0.037 0.000 2.710 31 G HA2 0.170 4.127 3.960 -0.005 0.000 0.668 31 G HA3 0.170 4.127 3.960 -0.005 0.000 0.668 31 G C -0.372 174.560 174.900 0.053 0.000 1.320 31 G CA -0.750 44.371 45.100 0.034 0.000 0.860 31 G HN 0.683 nan 8.290 nan 0.000 0.538 32 A N 1.269 124.111 122.820 0.036 0.000 2.302 32 A HA 0.886 5.203 4.320 -0.005 0.000 0.285 32 A C -1.318 176.381 177.584 0.191 0.000 1.105 32 A CA -0.575 51.520 52.037 0.097 0.000 0.816 32 A CB 0.663 19.632 19.000 -0.051 0.000 1.067 32 A HN 0.831 nan 8.150 nan 0.000 0.489 33 P HA 0.197 nan 4.420 nan 0.000 0.274 33 P C -0.439 177.025 177.300 0.273 0.000 1.246 33 P CA -0.326 62.891 63.100 0.195 0.000 0.795 33 P CB 0.484 32.258 31.700 0.124 0.000 1.006 34 I N 1.985 122.644 120.570 0.147 0.000 2.598 34 I HA 0.093 4.260 4.170 -0.005 0.000 0.284 34 I C -1.953 174.128 176.117 -0.061 0.000 1.140 34 I CA -2.143 59.203 61.300 0.077 0.000 1.420 34 I CB -0.555 37.482 38.000 0.061 0.000 1.387 34 I HN 0.149 nan 8.210 nan 0.000 0.553 35 P HA 0.012 nan 4.420 nan 0.000 0.265 35 P C 0.403 177.580 177.300 -0.205 0.000 1.193 35 P CA -0.081 62.801 63.100 -0.363 0.000 0.765 35 P CB 0.475 31.781 31.700 -0.657 0.000 0.823 36 D N 4.388 124.698 120.400 -0.151 0.000 2.149 36 D HA -0.250 4.387 4.640 -0.005 0.000 0.194 36 D C 1.259 177.500 176.300 -0.099 0.000 1.001 36 D CA 1.820 55.763 54.000 -0.095 0.000 0.849 36 D CB -0.626 40.131 40.800 -0.071 0.000 0.939 36 D HN 0.393 nan 8.370 nan 0.000 0.449 37 R N 0.015 120.434 120.500 -0.135 0.000 2.096 37 R HA 0.001 4.338 4.340 -0.005 0.000 0.235 37 R C 2.379 178.608 176.300 -0.117 0.000 1.127 37 R CA 1.012 57.041 56.100 -0.119 0.000 0.968 37 R CB -0.338 29.880 30.300 -0.136 0.000 0.861 37 R HN 0.226 nan 8.270 nan 0.000 0.440 38 I N 1.289 121.763 120.570 -0.161 0.000 2.252 38 I HA -0.142 4.025 4.170 -0.005 0.000 0.245 38 I C 2.555 178.626 176.117 -0.076 0.000 1.102 38 I CA 1.315 62.526 61.300 -0.148 0.000 1.385 38 I CB -1.414 36.450 38.000 -0.225 0.000 1.064 38 I HN 0.173 nan 8.210 nan 0.000 0.414 39 A N 0.774 123.563 122.820 -0.052 0.000 1.940 39 A HA -0.233 4.084 4.320 -0.005 0.000 0.219 39 A C 1.959 179.552 177.584 0.015 0.000 1.176 39 A CA 2.011 54.054 52.037 0.011 0.000 0.631 39 A CB -0.653 18.354 19.000 0.012 0.000 0.814 39 A HN 0.362 nan 8.150 nan 0.000 0.446 40 D N -0.103 120.289 120.400 -0.013 0.000 2.149 40 D HA -0.123 4.514 4.640 -0.005 0.000 0.198 40 D C 1.812 178.112 176.300 0.001 0.000 0.990 40 D CA 1.197 55.192 54.000 -0.008 0.000 0.839 40 D CB -0.104 40.681 40.800 -0.025 0.000 0.948 40 D HN 0.304 nan 8.370 nan 0.000 0.460 41 K N 0.110 120.506 120.400 -0.006 0.000 2.167 41 K HA 0.092 4.409 4.320 -0.005 0.000 0.203 41 K C 2.207 178.833 176.600 0.042 0.000 1.052 41 K CA 0.271 56.559 56.287 0.002 0.000 0.956 41 K CB -0.105 32.383 32.500 -0.019 0.000 0.735 41 K HN 0.266 nan 8.250 nan 0.000 0.451 42 L N 0.202 121.471 121.223 0.077 0.000 2.416 42 L HA 0.120 4.457 4.340 -0.005 0.000 0.216 42 L C 0.936 177.936 176.870 0.217 0.000 1.098 42 L CA -0.148 54.807 54.840 0.190 0.000 0.840 42 L CB -0.022 42.174 42.059 0.229 0.000 0.981 42 L HN 0.003 nan 8.230 nan 0.000 0.462 43 R N 1.682 122.263 120.500 0.136 0.000 2.583 43 R HA -0.101 4.236 4.340 -0.005 0.000 0.274 43 R C 0.136 176.482 176.300 0.078 0.000 0.998 43 R CA 0.672 56.838 56.100 0.110 0.000 1.081 43 R CB 0.174 30.513 30.300 0.064 0.000 0.940 43 R HN 0.246 nan 8.270 nan 0.000 0.413 44 D N 0.190 120.630 120.400 0.067 0.000 2.792 44 D HA -0.169 4.468 4.640 -0.005 0.000 0.192 44 D C -0.619 175.663 176.300 -0.030 0.000 1.007 44 D CA 1.345 55.354 54.000 0.015 0.000 1.020 44 D CB -0.424 40.377 40.800 0.002 0.000 1.089 44 D HN 0.527 nan 8.370 nan 0.000 0.438 45 K N 1.220 121.605 120.400 -0.025 0.000 2.298 45 K HA 0.272 4.589 4.320 -0.005 0.000 0.280 45 K C 0.479 176.846 176.600 -0.387 0.000 1.032 45 K CA -0.056 56.098 56.287 -0.221 0.000 0.958 45 K CB 1.241 33.571 32.500 -0.284 0.000 0.978 45 K HN 0.132 nan 8.250 nan 0.000 0.472 46 E N 2.708 122.622 120.200 -0.476 0.000 2.283 46 E HA 0.197 4.544 4.350 -0.005 0.000 0.278 46 E C -1.305 174.859 176.600 -0.727 0.000 1.027 46 E CA -0.441 55.696 56.400 -0.438 0.000 0.843 46 E CB 0.536 30.087 29.700 -0.248 0.000 1.062 46 E HN 0.247 nan 8.360 nan 0.000 0.401 47 F N 3.296 123.133 119.950 -0.189 0.000 2.520 47 F HA 0.302 4.825 4.527 -0.006 0.000 0.322 47 F C 0.868 176.635 175.800 -0.056 0.000 1.103 47 F CA -0.918 57.030 58.000 -0.086 0.000 0.926 47 F CB 1.663 40.667 39.000 0.008 0.000 1.154 47 F HN 0.426 nan 8.300 nan 0.000 0.453 48 K N 0.680 121.200 120.400 0.201 0.000 2.217 48 K HA 0.028 4.345 4.320 -0.005 0.000 0.202 48 K C 0.212 176.969 176.600 0.261 0.000 1.051 48 K CA 0.730 57.117 56.287 0.167 0.000 0.952 48 K CB 0.052 32.629 32.500 0.128 0.000 0.736 48 K HN 0.631 nan 8.250 nan 0.000 0.453 49 S N -2.485 113.438 115.700 0.372 0.000 2.625 49 S HA 0.271 4.738 4.470 -0.005 0.000 0.271 49 S C 0.249 175.158 174.600 0.516 0.000 1.161 49 S CA -0.934 57.511 58.200 0.409 0.000 0.820 49 S CB 0.166 63.524 63.200 0.263 0.000 1.137 49 S HN -0.015 nan 8.310 nan 0.000 0.470 50 F N 1.635 121.730 119.950 0.242 0.000 2.216 50 F HA 0.011 4.536 4.527 -0.003 0.000 0.300 50 F C 1.661 177.593 175.800 0.221 0.000 1.085 50 F CA 1.944 60.038 58.000 0.156 0.000 1.326 50 F CB -0.377 38.612 39.000 -0.017 0.000 1.027 50 F HN 0.686 nan 8.300 nan 0.000 0.497 51 D N 0.301 120.814 120.400 0.188 0.000 2.123 51 D HA -0.185 4.452 4.640 -0.005 0.000 0.196 51 D C 1.839 178.171 176.300 0.053 0.000 0.992 51 D CA 1.575 55.636 54.000 0.102 0.000 0.833 51 D CB -0.496 40.390 40.800 0.144 0.000 0.954 51 D HN 0.303 nan 8.370 nan 0.000 0.455 52 D N -0.407 120.073 120.400 0.135 0.000 2.117 52 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 52 D C 1.770 178.100 176.300 0.049 0.000 0.987 52 D CA 0.349 54.456 54.000 0.179 0.000 0.829 52 D CB -0.448 40.546 40.800 0.323 0.000 0.961 52 D HN 0.188 nan 8.370 nan 0.000 0.460 53 F N 1.634 121.377 119.950 -0.345 0.000 2.102 53 F HA -0.144 4.379 4.527 -0.006 0.000 0.298 53 F C 2.340 177.755 175.800 -0.642 0.000 1.105 53 F CA 1.425 58.872 58.000 -0.923 0.000 1.239 53 F CB -0.074 38.392 39.000 -0.891 0.000 0.991 53 F HN -0.213 nan 8.300 nan 0.000 0.474 54 R N 0.900 121.055 120.500 -0.575 0.000 2.083 54 R HA -0.245 4.092 4.340 -0.005 0.000 0.237 54 R C 2.458 178.599 176.300 -0.266 0.000 1.137 54 R CA 2.082 57.907 56.100 -0.459 0.000 0.951 54 R CB -0.540 29.653 30.300 -0.178 0.000 0.851 54 R HN 0.340 nan 8.270 nan 0.000 0.434 55 K N -0.179 120.163 120.400 -0.098 0.000 2.063 55 K HA -0.153 4.164 4.320 -0.005 0.000 0.208 55 K C 1.936 178.500 176.600 -0.059 0.000 1.048 55 K CA 1.600 57.905 56.287 0.031 0.000 0.928 55 K CB -0.188 32.355 32.500 0.073 0.000 0.713 55 K HN 0.290 nan 8.250 nan 0.000 0.442 56 A N 0.534 123.239 122.820 -0.192 0.000 1.933 56 A HA -0.099 4.218 4.320 -0.005 0.000 0.218 56 A C 2.221 179.599 177.584 -0.343 0.000 1.175 56 A CA 1.536 53.461 52.037 -0.185 0.000 0.628 56 A CB -0.599 18.355 19.000 -0.076 0.000 0.814 56 A HN 0.172 nan 8.150 nan 0.000 0.444 57 V N -1.761 117.750 119.914 -0.673 0.000 2.252 57 V HA -0.339 3.778 4.120 -0.005 0.000 0.249 57 V C 2.313 178.095 176.094 -0.521 0.000 1.056 57 V CA 2.167 64.011 62.300 -0.760 0.000 1.022 57 V CB -1.154 29.996 31.823 -1.121 0.000 0.641 57 V HN 0.825 nan 8.190 nan 0.000 0.445 58 W N 0.034 121.256 121.300 -0.129 0.000 2.388 58 W HA -0.072 4.583 4.660 -0.009 0.000 0.294 58 W C 2.512 179.007 176.519 -0.041 0.000 1.212 58 W CA 0.904 58.222 57.345 -0.044 0.000 1.271 58 W CB -0.259 29.192 29.460 -0.015 0.000 1.126 58 W HN 0.235 nan 8.180 nan 0.000 0.535 59 E N 0.400 120.669 120.200 0.115 0.000 2.085 59 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 59 E C 1.993 178.605 176.600 0.019 0.000 0.994 59 E CA 1.268 57.700 56.400 0.053 0.000 0.801 59 E CB -0.182 29.531 29.700 0.022 0.000 0.743 59 E HN 0.201 nan 8.360 nan 0.000 0.453 60 E N 0.370 120.549 120.200 -0.036 0.000 2.106 60 E HA -0.122 4.225 4.350 -0.005 0.000 0.192 60 E C 2.295 178.875 176.600 -0.034 0.000 0.984 60 E CA 0.503 56.870 56.400 -0.055 0.000 0.806 60 E CB -0.206 29.427 29.700 -0.111 0.000 0.750 60 E HN 0.115 nan 8.360 nan 0.000 0.458 61 V N 1.939 121.854 119.914 0.001 0.000 2.332 61 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 61 V C 2.662 178.816 176.094 0.100 0.000 1.055 61 V CA 2.086 64.435 62.300 0.082 0.000 1.038 61 V CB -0.856 31.146 31.823 0.299 0.000 0.651 61 V HN 0.359 nan 8.190 nan 0.000 0.450 62 S N 0.054 115.821 115.700 0.111 0.000 2.400 62 S HA -0.262 4.205 4.470 -0.005 0.000 0.232 62 S C 1.850 176.473 174.600 0.039 0.000 1.025 62 S CA 1.709 59.955 58.200 0.077 0.000 0.993 62 S CB -0.413 62.824 63.200 0.063 0.000 0.808 62 S HN 0.676 nan 8.310 nan 0.000 0.478 63 K N 0.817 121.229 120.400 0.020 0.000 2.379 63 K HA 0.162 4.479 4.320 -0.005 0.000 0.194 63 K C 0.165 176.761 176.600 -0.007 0.000 1.031 63 K CA 0.199 56.488 56.287 0.003 0.000 1.037 63 K CB 0.068 32.565 32.500 -0.006 0.000 0.824 63 K HN 0.427 nan 8.250 nan 0.000 0.516 64 D N 1.723 122.117 120.400 -0.010 0.000 2.313 64 D HA 0.056 4.693 4.640 -0.005 0.000 0.239 64 D C -1.810 174.480 176.300 -0.016 0.000 1.142 64 D CA -2.126 51.856 54.000 -0.030 0.000 0.847 64 D CB 1.669 42.430 40.800 -0.065 0.000 1.082 64 D HN -0.089 nan 8.370 nan 0.000 0.480 65 P HA -0.070 nan 4.420 nan 0.000 0.223 65 P C 0.754 178.051 177.300 -0.005 0.000 1.151 65 P CA 0.745 63.841 63.100 -0.006 0.000 0.787 65 P CB 0.705 32.400 31.700 -0.009 0.000 0.788 66 E N -0.424 119.763 120.200 -0.021 0.000 2.216 66 E HA 0.081 4.428 4.350 -0.005 0.000 0.192 66 E C 2.194 178.790 176.600 -0.007 0.000 0.973 66 E CA 0.533 56.921 56.400 -0.020 0.000 0.851 66 E CB -0.350 29.324 29.700 -0.043 0.000 0.804 66 E HN 0.332 nan 8.360 nan 0.000 0.477 67 L N 1.082 122.292 121.223 -0.022 0.000 2.127 67 L HA -0.061 4.276 4.340 -0.005 0.000 0.203 67 L C 2.561 179.494 176.870 0.105 0.000 1.080 67 L CA 1.281 56.135 54.840 0.023 0.000 0.768 67 L CB -0.484 41.529 42.059 -0.076 0.000 0.924 67 L HN 0.066 nan 8.230 nan 0.000 0.444 68 S N 0.601 116.346 115.700 0.076 0.000 2.453 68 S HA -0.168 4.299 4.470 -0.005 0.000 0.231 68 S C 1.884 176.529 174.600 0.074 0.000 1.005 68 S CA 0.835 59.089 58.200 0.089 0.000 0.949 68 S CB -0.397 62.843 63.200 0.066 0.000 0.774 68 S HN 0.526 nan 8.310 nan 0.000 0.510 69 K N 1.620 122.054 120.400 0.058 0.000 2.280 69 K HA 0.009 4.326 4.320 -0.005 0.000 0.202 69 K C 0.897 177.531 176.600 0.057 0.000 1.047 69 K CA 1.274 57.590 56.287 0.047 0.000 0.942 69 K CB -0.456 32.065 32.500 0.034 0.000 0.739 69 K HN 0.269 nan 8.250 nan 0.000 0.457 70 N N 0.934 119.681 118.700 0.077 0.000 2.313 70 N HA 0.151 4.888 4.740 -0.005 0.000 0.207 70 N C -0.557 175.006 175.510 0.088 0.000 1.141 70 N CA 0.219 53.320 53.050 0.083 0.000 0.830 70 N CB 0.344 38.894 38.487 0.104 0.000 1.008 70 N HN 0.206 nan 8.380 nan 0.000 0.481 71 L N 0.833 122.106 121.223 0.084 0.000 2.346 71 L HA 0.305 4.642 4.340 -0.005 0.000 0.274 71 L C 0.619 177.526 176.870 0.061 0.000 1.007 71 L CA -0.996 53.892 54.840 0.080 0.000 0.818 71 L CB 1.888 44.001 42.059 0.091 0.000 1.284 71 L HN 0.121 nan 8.230 nan 0.000 0.424 72 N N 2.134 120.867 118.700 0.056 0.000 2.381 72 N HA 0.205 4.942 4.740 -0.005 0.000 0.254 72 N C -2.076 173.456 175.510 0.037 0.000 1.264 72 N CA -1.013 52.061 53.050 0.040 0.000 0.942 72 N CB 0.837 39.343 38.487 0.031 0.000 1.190 72 N HN 0.247 nan 8.380 nan 0.000 0.495 73 P HA -0.137 nan 4.420 nan 0.000 0.216 73 P C 0.870 178.185 177.300 0.024 0.000 1.153 73 P CA 1.393 64.506 63.100 0.022 0.000 0.858 73 P CB 0.051 31.759 31.700 0.013 0.000 0.789 74 S N -1.012 114.701 115.700 0.021 0.000 2.387 74 S HA -0.101 4.366 4.470 -0.005 0.000 0.226 74 S C 1.826 176.461 174.600 0.059 0.000 1.026 74 S CA 1.016 59.231 58.200 0.025 0.000 0.972 74 S CB -0.918 62.279 63.200 -0.005 0.000 0.814 74 S HN 0.180 nan 8.310 nan 0.000 0.477 75 N N 1.320 120.063 118.700 0.071 0.000 2.244 75 N HA 0.030 4.767 4.740 -0.005 0.000 0.183 75 N C 1.529 177.082 175.510 0.073 0.000 1.016 75 N CA 0.816 53.927 53.050 0.101 0.000 0.866 75 N CB -0.109 38.444 38.487 0.109 0.000 0.980 75 N HN 0.417 nan 8.380 nan 0.000 0.430 76 K N 0.144 120.578 120.400 0.057 0.000 2.057 76 K HA 0.012 4.329 4.320 -0.005 0.000 0.207 76 K C 2.067 178.683 176.600 0.026 0.000 1.049 76 K CA 1.091 57.406 56.287 0.046 0.000 0.931 76 K CB -0.075 32.448 32.500 0.038 0.000 0.714 76 K HN 0.028 nan 8.250 nan 0.000 0.440 77 S N 0.719 116.433 115.700 0.023 0.000 2.370 77 S HA -0.140 4.327 4.470 -0.005 0.000 0.226 77 S C 2.099 176.682 174.600 -0.028 0.000 1.033 77 S CA 1.360 59.560 58.200 0.000 0.000 1.011 77 S CB -0.173 63.035 63.200 0.013 0.000 0.852 77 S HN 0.229 nan 8.310 nan 0.000 0.457 78 S N 1.130 116.845 115.700 0.026 0.000 2.348 78 S HA -0.116 4.351 4.470 -0.005 0.000 0.221 78 S C 2.245 176.802 174.600 -0.072 0.000 1.033 78 S CA 1.522 59.743 58.200 0.035 0.000 1.010 78 S CB -0.526 62.773 63.200 0.165 0.000 0.891 78 S HN 0.572 nan 8.310 nan 0.000 0.442 79 V N 1.473 121.381 119.914 -0.009 0.000 2.626 79 V HA -0.069 4.048 4.120 -0.005 0.000 0.252 79 V C 2.231 178.329 176.094 0.007 0.000 1.067 79 V CA 1.795 64.117 62.300 0.037 0.000 1.081 79 V CB -1.370 30.535 31.823 0.136 0.000 0.686 79 V HN 0.586 nan 8.190 nan 0.000 0.468 80 S N 0.184 115.860 115.700 -0.040 0.000 2.442 80 S HA -0.121 4.346 4.470 -0.005 0.000 0.236 80 S C 1.767 176.292 174.600 -0.125 0.000 1.007 80 S CA 0.965 59.133 58.200 -0.055 0.000 0.965 80 S CB -0.492 62.680 63.200 -0.046 0.000 0.773 80 S HN 0.612 nan 8.310 nan 0.000 0.504 81 K N 0.756 120.988 120.400 -0.280 0.000 2.444 81 K HA 0.250 4.567 4.320 -0.005 0.000 0.193 81 K C 1.437 177.835 176.600 -0.335 0.000 1.024 81 K CA 0.622 56.625 56.287 -0.473 0.000 1.077 81 K CB -0.451 31.364 32.500 -1.142 0.000 0.833 81 K HN 0.615 nan 8.250 nan 0.000 0.517 82 G N 1.358 110.083 108.800 -0.124 0.000 2.143 82 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.249 82 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.249 82 G C -0.216 174.825 174.900 0.235 0.000 0.981 82 G CA 0.036 45.187 45.100 0.084 0.000 0.665 82 G HN 0.140 nan 8.290 nan 0.000 0.528 83 Y N 1.250 121.562 120.300 0.021 0.000 2.300 83 Y HA 0.632 5.180 4.550 -0.004 0.000 0.328 83 Y C 1.237 176.927 175.900 -0.350 0.000 1.270 83 Y CA -1.420 56.621 58.100 -0.098 0.000 1.352 83 Y CB 0.728 39.122 38.460 -0.110 0.000 1.286 83 Y HN 0.101 nan 8.280 nan 0.000 0.536 84 S N 4.616 120.062 115.700 -0.423 0.000 2.549 84 S HA 0.227 4.694 4.470 -0.005 0.000 0.279 84 S C -2.345 171.815 174.600 -0.733 0.000 1.321 84 S CA -1.018 56.521 58.200 -1.102 0.000 1.054 84 S CB 0.295 63.086 63.200 -0.681 0.000 0.899 84 S HN 0.342 nan 8.310 nan 0.000 0.497 85 P HA 0.261 nan 4.420 nan 0.000 0.274 85 P C -0.675 176.493 177.300 -0.220 0.000 1.237 85 P CA -0.549 62.389 63.100 -0.271 0.000 0.793 85 P CB 0.307 31.925 31.700 -0.136 0.000 0.977 86 F N 0.412 120.307 119.950 -0.092 0.000 2.471 86 F HA 0.167 4.693 4.527 -0.003 0.000 0.353 86 F C 1.853 177.537 175.800 -0.194 0.000 1.113 86 F CA 0.502 58.413 58.000 -0.147 0.000 1.262 86 F CB 0.205 39.149 39.000 -0.093 0.000 1.146 86 F HN 0.252 nan 8.300 nan 0.000 0.578 87 T N 1.210 115.607 114.554 -0.261 0.000 2.847 87 T HA 0.471 4.818 4.350 -0.005 0.000 0.279 87 T C -2.558 172.083 174.700 -0.099 0.000 0.984 87 T CA -2.159 59.702 62.100 -0.399 0.000 0.988 87 T CB 1.006 69.468 68.868 -0.678 0.000 1.040 87 T HN 0.183 nan 8.240 nan 0.000 0.528 88 P HA 0.124 nan 4.420 nan 0.000 0.266 88 P C 0.786 178.064 177.300 -0.037 0.000 1.193 88 P CA -0.343 62.744 63.100 -0.021 0.000 0.770 88 P CB 0.500 32.199 31.700 -0.003 0.000 0.836 89 K N 3.198 123.585 120.400 -0.023 0.000 2.059 89 K HA -0.271 4.046 4.320 -0.005 0.000 0.212 89 K C 1.295 177.878 176.600 -0.027 0.000 1.050 89 K CA 2.260 58.533 56.287 -0.023 0.000 0.927 89 K CB -0.327 32.161 32.500 -0.021 0.000 0.714 89 K HN 0.513 nan 8.250 nan 0.000 0.447 90 N N -0.094 118.591 118.700 -0.024 0.000 2.521 90 N HA -0.114 4.623 4.740 -0.005 0.000 0.188 90 N C 0.851 176.344 175.510 -0.029 0.000 1.146 90 N CA 0.763 53.800 53.050 -0.022 0.000 0.893 90 N CB 0.170 38.648 38.487 -0.014 0.000 0.975 90 N HN 0.254 nan 8.380 nan 0.000 0.451 91 Q N -0.055 119.718 119.800 -0.045 0.000 2.319 91 Q HA 0.167 4.504 4.340 -0.005 0.000 0.202 91 Q C -0.152 175.802 176.000 -0.077 0.000 0.896 91 Q CA 0.197 55.963 55.803 -0.062 0.000 0.942 91 Q CB 0.391 29.077 28.738 -0.087 0.000 1.083 91 Q HN 0.657 nan 8.270 nan 0.000 0.510 92 Q N 0.319 120.080 119.800 -0.066 0.000 2.299 92 Q HA 0.395 4.732 4.340 -0.005 0.000 0.246 92 Q C -0.673 175.304 176.000 -0.039 0.000 0.935 92 Q CA -0.170 55.598 55.803 -0.058 0.000 0.887 92 Q CB 1.776 30.493 28.738 -0.035 0.000 1.223 92 Q HN -0.156 nan 8.270 nan 0.000 0.439 93 V N 2.056 121.949 119.914 -0.036 0.000 2.462 93 V HA 0.445 4.562 4.120 -0.005 0.000 0.288 93 V C 0.616 176.695 176.094 -0.025 0.000 1.020 93 V CA 0.156 62.439 62.300 -0.027 0.000 0.857 93 V CB 0.586 32.392 31.823 -0.027 0.000 1.013 93 V HN 1.100 nan 8.190 nan 0.000 0.431 94 G N 4.793 113.582 108.800 -0.019 0.000 2.622 94 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.307 94 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.307 94 G C 1.041 175.933 174.900 -0.013 0.000 1.226 94 G CA 0.561 45.651 45.100 -0.016 0.000 0.997 94 G HN 1.556 nan 8.290 nan 0.000 0.551 95 G N 0.143 108.934 108.800 -0.015 0.000 2.920 95 G HA2 0.334 4.291 3.960 -0.005 0.000 0.208 95 G HA3 0.334 4.291 3.960 -0.005 0.000 0.208 95 G C 0.821 175.705 174.900 -0.027 0.000 1.159 95 G CA 0.721 45.813 45.100 -0.014 0.000 0.784 95 G HN 0.648 nan 8.290 nan 0.000 0.535 96 R N 0.590 121.069 120.500 -0.035 0.000 2.230 96 R HA 0.380 4.717 4.340 -0.005 0.000 0.337 96 R C 0.325 176.582 176.300 -0.072 0.000 1.063 96 R CA -0.107 55.960 56.100 -0.056 0.000 0.935 96 R CB 0.763 31.038 30.300 -0.042 0.000 1.121 96 R HN 0.097 nan 8.270 nan 0.000 0.486 97 K N 0.958 121.295 120.400 -0.106 0.000 2.438 97 K HA 0.103 4.420 4.320 -0.005 0.000 0.206 97 K C 0.210 176.659 176.600 -0.251 0.000 1.081 97 K CA 0.015 56.253 56.287 -0.082 0.000 1.053 97 K CB 1.276 33.846 32.500 0.116 0.000 0.908 97 K HN 0.342 nan 8.250 nan 0.000 0.556 98 V N -2.141 117.549 119.914 -0.373 0.000 3.046 98 V HA 0.477 4.594 4.120 -0.005 0.000 0.316 98 V C -0.401 175.469 176.094 -0.374 0.000 1.104 98 V CA -1.314 60.686 62.300 -0.500 0.000 1.006 98 V CB 0.722 32.194 31.823 -0.586 0.000 1.058 98 V HN -0.001 nan 8.190 nan 0.000 0.440 99 Y N 0.763 120.908 120.300 -0.260 0.000 2.597 99 Y HA 0.343 4.889 4.550 -0.006 0.000 0.336 99 Y C 0.894 176.797 175.900 0.005 0.000 1.216 99 Y CA 0.622 58.650 58.100 -0.119 0.000 1.463 99 Y CB 0.304 38.700 38.460 -0.107 0.000 1.303 99 Y HN 0.676 nan 8.280 nan 0.000 0.576 100 E N 3.064 123.386 120.200 0.204 0.000 2.222 100 E HA 0.404 4.751 4.350 -0.005 0.000 0.267 100 E C -1.203 175.476 176.600 0.131 0.000 0.884 100 E CA -0.796 55.708 56.400 0.173 0.000 0.764 100 E CB 1.830 31.631 29.700 0.167 0.000 1.169 100 E HN 0.446 nan 8.360 nan 0.000 0.413 101 L N 2.770 124.119 121.223 0.211 0.000 2.349 101 L HA 0.341 4.678 4.340 -0.005 0.000 0.275 101 L C -0.151 176.761 176.870 0.070 0.000 1.115 101 L CA -0.314 54.633 54.840 0.178 0.000 0.820 101 L CB 0.302 42.562 42.059 0.334 0.000 1.135 101 L HN 0.541 nan 8.230 nan 0.000 0.445 102 H N 1.240 120.207 119.070 -0.171 0.000 2.600 102 H HA 0.411 4.963 4.556 -0.007 0.000 0.357 102 H C -1.219 173.991 175.328 -0.198 0.000 1.106 102 H CA -0.710 55.240 56.048 -0.164 0.000 1.193 102 H CB 1.104 30.701 29.762 -0.275 0.000 1.594 102 H HN 0.496 nan 8.280 nan 0.000 0.526 103 H N 3.198 121.973 119.070 -0.492 0.000 2.552 103 H HA 0.110 4.665 4.556 -0.001 0.000 0.311 103 H C 0.343 175.224 175.328 -0.746 0.000 1.071 103 H CA -0.173 55.578 56.048 -0.494 0.000 1.307 103 H CB 1.310 30.868 29.762 -0.340 0.000 1.416 103 H HN 0.811 nan 8.280 nan 0.000 0.464 104 D N 2.420 122.606 120.400 -0.357 0.000 2.084 104 D HA -0.134 4.503 4.640 -0.005 0.000 0.196 104 D C 0.443 176.676 176.300 -0.111 0.000 0.985 104 D CA 1.005 54.879 54.000 -0.210 0.000 0.826 104 D CB 0.310 41.076 40.800 -0.057 0.000 0.978 104 D HN 0.380 nan 8.370 nan 0.000 0.456 105 K N 0.411 120.765 120.400 -0.075 0.000 2.285 105 K HA 0.249 4.566 4.320 -0.005 0.000 0.286 105 K C -2.568 173.989 176.600 -0.071 0.000 1.072 105 K CA -1.907 54.346 56.287 -0.055 0.000 0.913 105 K CB 1.277 33.752 32.500 -0.042 0.000 1.067 105 K HN -0.066 nan 8.250 nan 0.000 0.479 106 P HA -0.069 nan 4.420 nan 0.000 0.266 106 P C 0.794 178.028 177.300 -0.110 0.000 1.195 106 P CA -0.305 62.763 63.100 -0.053 0.000 0.768 106 P CB 0.445 32.141 31.700 -0.006 0.000 0.838 107 I N 1.930 122.386 120.570 -0.190 0.000 2.264 107 I HA -0.232 3.935 4.170 -0.005 0.000 0.248 107 I C 2.144 178.177 176.117 -0.141 0.000 1.111 107 I CA 2.141 63.292 61.300 -0.248 0.000 1.382 107 I CB -1.976 35.798 38.000 -0.376 0.000 1.060 107 I HN 0.391 nan 8.210 nan 0.000 0.418 108 S N 0.762 116.407 115.700 -0.091 0.000 2.420 108 S HA -0.233 4.234 4.470 -0.005 0.000 0.237 108 S C 1.603 176.174 174.600 -0.047 0.000 1.023 108 S CA 1.065 59.232 58.200 -0.056 0.000 0.991 108 S CB -0.566 62.617 63.200 -0.027 0.000 0.792 108 S HN 0.636 nan 8.310 nan 0.000 0.488 109 Q N 0.358 120.128 119.800 -0.051 0.000 2.220 109 Q HA 0.419 4.756 4.340 -0.005 0.000 0.205 109 Q C 1.063 177.034 176.000 -0.048 0.000 0.865 109 Q CA 0.184 55.963 55.803 -0.040 0.000 0.960 109 Q CB 0.596 29.316 28.738 -0.031 0.000 1.097 109 Q HN 0.740 nan 8.270 nan 0.000 0.493 110 G N 0.353 109.114 108.800 -0.065 0.000 2.157 110 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.239 110 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.239 110 G C 0.429 175.282 174.900 -0.077 0.000 0.982 110 G CA -0.438 44.624 45.100 -0.064 0.000 0.650 110 G HN 0.523 nan 8.290 nan 0.000 0.527 111 G N 0.014 108.756 108.800 -0.098 0.000 2.391 111 G HA2 0.395 4.352 3.960 -0.005 0.000 0.234 111 G HA3 0.395 4.352 3.960 -0.005 0.000 0.234 111 G C 0.208 175.018 174.900 -0.150 0.000 1.284 111 G CA -0.064 44.970 45.100 -0.110 0.000 0.873 111 G HN 0.320 nan 8.290 nan 0.000 0.549 112 E N 1.238 121.377 120.200 -0.101 0.000 2.344 112 E HA 0.055 4.402 4.350 -0.005 0.000 0.270 112 E C 1.436 177.932 176.600 -0.174 0.000 1.021 112 E CA -0.389 55.953 56.400 -0.095 0.000 0.887 112 E CB 1.653 31.339 29.700 -0.024 0.000 0.997 112 E HN 0.160 nan 8.360 nan 0.000 0.429 113 V N 3.002 122.754 119.914 -0.271 0.000 2.379 113 V HA -0.226 3.891 4.120 -0.005 0.000 0.245 113 V C 0.980 176.871 176.094 -0.338 0.000 1.044 113 V CA 1.610 63.601 62.300 -0.516 0.000 1.036 113 V CB -0.433 30.988 31.823 -0.669 0.000 0.664 113 V HN 0.651 nan 8.190 nan 0.000 0.453 114 Y N -1.647 118.624 120.300 -0.050 0.000 2.557 114 Y HA 0.355 4.904 4.550 -0.002 0.000 0.247 114 Y C 0.641 176.436 175.900 -0.175 0.000 1.164 114 Y CA -0.755 57.229 58.100 -0.193 0.000 1.218 114 Y CB 0.521 38.913 38.460 -0.113 0.000 1.210 114 Y HN 0.113 nan 8.280 nan 0.000 0.529 115 D N 0.995 121.414 120.400 0.032 0.000 2.336 115 D HA 0.098 4.735 4.640 -0.005 0.000 0.249 115 D C 0.938 177.243 176.300 0.008 0.000 1.213 115 D CA 0.206 54.222 54.000 0.027 0.000 0.870 115 D CB 0.947 41.764 40.800 0.028 0.000 1.076 115 D HN 0.297 nan 8.370 nan 0.000 0.483 116 M N 1.997 121.612 119.600 0.025 0.000 2.358 116 M HA -0.119 4.358 4.480 -0.005 0.000 0.264 116 M C 0.894 177.220 176.300 0.044 0.000 1.064 116 M CA 0.832 56.166 55.300 0.057 0.000 1.093 116 M CB 0.191 32.860 32.600 0.115 0.000 1.401 116 M HN 0.276 nan 8.290 nan 0.000 0.440 117 D N -0.026 120.393 120.400 0.032 0.000 2.312 117 D HA -0.096 4.541 4.640 -0.005 0.000 0.211 117 D C 1.180 177.489 176.300 0.015 0.000 0.964 117 D CA 0.976 54.991 54.000 0.024 0.000 0.877 117 D CB -0.356 40.456 40.800 0.020 0.000 0.924 117 D HN 0.313 nan 8.370 nan 0.000 0.515 118 N N -0.114 118.591 118.700 0.009 0.000 2.270 118 N HA 0.108 4.845 4.740 -0.005 0.000 0.198 118 N C -0.403 175.078 175.510 -0.048 0.000 1.117 118 N CA 0.034 53.082 53.050 -0.004 0.000 0.845 118 N CB 0.396 38.894 38.487 0.018 0.000 0.980 118 N HN 0.054 nan 8.380 nan 0.000 0.486 119 I N 0.565 121.108 120.570 -0.045 0.000 2.530 119 I HA 0.458 4.625 4.170 -0.005 0.000 0.297 119 I C -0.156 175.960 176.117 -0.003 0.000 1.011 119 I CA -0.971 60.272 61.300 -0.096 0.000 1.107 119 I CB 1.646 39.629 38.000 -0.029 0.000 1.285 119 I HN -0.181 nan 8.210 nan 0.000 0.436 120 R N 3.882 124.386 120.500 0.007 0.000 2.771 120 R HA 0.619 4.956 4.340 -0.005 0.000 0.274 120 R C -1.381 174.965 176.300 0.076 0.000 0.987 120 R CA -0.967 55.182 56.100 0.082 0.000 0.908 120 R CB 2.313 32.701 30.300 0.147 0.000 1.213 120 R HN 0.289 nan 8.270 nan 0.000 0.468 121 V N 1.886 121.840 119.914 0.067 0.000 2.407 121 V HA 0.471 4.588 4.120 -0.005 0.000 0.278 121 V C 0.468 176.572 176.094 0.018 0.000 1.037 121 V CA -0.419 61.902 62.300 0.035 0.000 0.900 121 V CB 1.361 33.130 31.823 -0.091 0.000 0.983 121 V HN 0.965 nan 8.190 nan 0.000 0.459 122 T N 0.276 114.859 114.554 0.048 0.000 2.916 122 T HA 0.645 4.992 4.350 -0.005 0.000 0.292 122 T C -0.075 174.695 174.700 0.118 0.000 1.055 122 T CA -0.562 61.556 62.100 0.029 0.000 1.009 122 T CB 1.809 70.606 68.868 -0.118 0.000 1.118 122 T HN 0.739 nan 8.240 nan 0.000 0.497 123 T N -0.595 113.999 114.554 0.066 0.000 2.882 123 T HA 0.399 4.745 4.350 -0.005 0.000 0.287 123 T C -1.846 172.849 174.700 -0.009 0.000 1.014 123 T CA -1.578 60.490 62.100 -0.054 0.000 1.049 123 T CB 0.468 69.286 68.868 -0.084 0.000 1.001 123 T HN 0.292 nan 8.240 nan 0.000 0.525 124 P HA -0.136 nan 4.420 nan 0.000 0.215 124 P C 1.608 178.921 177.300 0.021 0.000 1.157 124 P CA 1.243 64.348 63.100 0.008 0.000 0.874 124 P CB 0.063 31.737 31.700 -0.044 0.000 0.790 125 K N -0.386 120.008 120.400 -0.010 0.000 2.009 125 K HA -0.231 4.086 4.320 -0.005 0.000 0.210 125 K C 2.333 178.943 176.600 0.016 0.000 1.049 125 K CA 1.577 57.861 56.287 -0.004 0.000 0.929 125 K CB -0.255 32.235 32.500 -0.016 0.000 0.714 125 K HN -0.217 nan 8.250 nan 0.000 0.440 126 R N 0.207 120.720 120.500 0.022 0.000 2.092 126 R HA -0.117 4.220 4.340 -0.005 0.000 0.231 126 R C 2.164 178.500 176.300 0.061 0.000 1.119 126 R CA 1.949 58.064 56.100 0.025 0.000 0.970 126 R CB -0.688 29.619 30.300 0.012 0.000 0.864 126 R HN 0.493 nan 8.270 nan 0.000 0.440 127 H N -0.761 118.285 119.070 -0.042 0.000 2.353 127 H HA -0.071 4.481 4.556 -0.005 0.000 0.300 127 H C 1.883 177.234 175.328 0.038 0.000 1.090 127 H CA 1.694 57.723 56.048 -0.031 0.000 1.327 127 H CB 0.077 29.844 29.762 0.009 0.000 1.383 127 H HN 0.193 nan 8.280 nan 0.000 0.508 128 I N 0.676 121.269 120.570 0.038 0.000 2.226 128 I HA -0.262 3.905 4.170 -0.005 0.000 0.245 128 I C 1.979 178.107 176.117 0.018 0.000 1.100 128 I CA 1.187 62.474 61.300 -0.023 0.000 1.374 128 I CB -0.177 37.805 38.000 -0.030 0.000 1.057 128 I HN 0.294 nan 8.210 nan 0.000 0.413 129 D N 0.915 121.327 120.400 0.020 0.000 2.117 129 D HA -0.124 4.513 4.640 -0.005 0.000 0.197 129 D C 2.265 178.568 176.300 0.005 0.000 0.987 129 D CA 1.290 55.296 54.000 0.010 0.000 0.829 129 D CB -0.183 40.619 40.800 0.004 0.000 0.961 129 D HN 0.311 nan 8.370 nan 0.000 0.460 130 I N 0.632 121.197 120.570 -0.008 0.000 2.163 130 I HA -0.278 3.889 4.170 -0.005 0.000 0.243 130 I C 2.287 178.354 176.117 -0.082 0.000 1.085 130 I CA 1.189 62.447 61.300 -0.070 0.000 1.347 130 I CB -0.269 37.617 38.000 -0.190 0.000 1.044 130 I HN 0.163 nan 8.210 nan 0.000 0.408 131 H N 0.496 119.543 119.070 -0.038 0.000 2.495 131 H HA 0.094 4.648 4.556 -0.002 0.000 0.287 131 H C 1.017 176.332 175.328 -0.021 0.000 1.033 131 H CA 0.332 56.366 56.048 -0.023 0.000 1.307 131 H CB 0.068 29.784 29.762 -0.076 0.000 1.401 131 H HN 0.268 nan 8.280 nan 0.000 0.555 132 R N 0.269 120.808 120.500 0.067 0.000 2.738 132 R HA 0.284 4.621 4.340 -0.005 0.000 0.268 132 R C 0.333 176.644 176.300 0.018 0.000 1.062 132 R CA 0.680 56.800 56.100 0.033 0.000 1.158 132 R CB 0.733 31.042 30.300 0.016 0.000 1.046 132 R HN 0.378 nan 8.270 nan 0.000 0.493 133 G N 0.000 108.808 108.800 0.014 0.000 5.446 133 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 133 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 133 G CA 0.000 45.105 45.100 0.009 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925