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 1uvh_1_A DATA FIRST_RESID 5 DATA SEQUENCE TIPGLSDKKA SDVADLLQKQ LSTYNDLHLT LKHVHWNVVG PNFIGVHEMI DATA SEQUENCE DPQVELVRGY ADEVAERIAT LGKSPKGTPG AIIKDRTWDD YSVERDTVQA DATA SEQUENCE HLAALDLVYN GVIEDTRKSI EKLEDLDLVS QDLLIAHAGE LEKFQWFVRA DATA SEQUENCE HLESAGG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.003 0.000 1.109 5 T CA 0.000 62.101 62.100 0.002 0.000 1.349 5 T CB 0.000 68.869 68.868 0.002 0.000 0.612 6 I N -0.276 120.296 120.570 0.003 0.000 2.685 6 I HA 0.878 5.048 4.170 0.000 0.000 0.289 6 I C -3.304 172.816 176.117 0.004 0.000 1.292 6 I CA -1.480 59.822 61.300 0.004 0.000 1.050 6 I CB 2.544 40.547 38.000 0.005 0.000 1.301 6 I HN 0.750 nan 8.210 nan 0.000 0.425 7 P HA 0.477 nan 4.420 nan 0.000 0.338 7 P C 0.290 177.593 177.300 0.005 0.000 1.097 7 P CA -0.116 62.986 63.100 0.005 0.000 0.849 7 P CB 1.772 33.474 31.700 0.004 0.000 1.335 8 G N -0.578 108.225 108.800 0.005 0.000 2.396 8 G HA2 0.117 4.077 3.960 0.000 0.000 0.214 8 G HA3 0.117 4.077 3.960 0.000 0.000 0.214 8 G C 0.847 175.749 174.900 0.003 0.000 1.166 8 G CA 1.634 46.736 45.100 0.004 0.000 0.793 8 G HN 0.507 nan 8.290 nan 0.000 0.533 9 L N -2.262 118.963 121.223 0.003 0.000 2.681 9 L HA 0.440 4.780 4.340 0.000 0.000 0.163 9 L C 0.917 177.788 176.870 0.002 0.000 1.188 9 L CA 0.353 55.194 54.840 0.002 0.000 0.944 9 L CB -0.164 41.896 42.059 0.002 0.000 1.835 9 L HN -0.044 nan 8.230 nan 0.000 0.510 10 S N 0.989 116.690 115.700 0.002 0.000 2.835 10 S HA 0.245 4.715 4.470 0.000 0.000 0.286 10 S C 0.634 175.234 174.600 0.000 0.000 1.194 10 S CA -0.304 57.897 58.200 0.001 0.000 1.031 10 S CB -0.889 62.311 63.200 0.000 0.000 1.216 10 S HN 0.358 nan 8.310 nan 0.000 0.502 11 D N 3.251 123.652 120.400 0.000 0.000 3.181 11 D HA -0.252 4.388 4.640 0.000 0.000 0.190 11 D C 1.659 177.958 176.300 -0.001 0.000 1.155 11 D CA 1.908 55.908 54.000 -0.000 0.000 0.901 11 D CB 0.159 40.959 40.800 -0.000 0.000 0.891 11 D HN 0.683 nan 8.370 nan 0.000 0.498 12 K N 0.005 120.404 120.400 -0.001 0.000 2.107 12 K HA -0.040 4.280 4.320 0.000 0.000 0.211 12 K C 2.101 178.699 176.600 -0.002 0.000 1.024 12 K CA 0.521 56.806 56.287 -0.002 0.000 0.953 12 K CB -0.170 32.328 32.500 -0.003 0.000 0.831 12 K HN -0.126 nan 8.250 nan 0.000 0.454 13 K N 0.635 121.033 120.400 -0.002 0.000 2.163 13 K HA -0.249 4.071 4.320 0.000 0.000 0.210 13 K C 1.878 178.477 176.600 -0.001 0.000 1.048 13 K CA 1.895 58.180 56.287 -0.002 0.000 0.928 13 K CB -0.262 32.237 32.500 -0.001 0.000 0.716 13 K HN 0.365 nan 8.250 nan 0.000 0.459 14 A N -0.223 122.597 122.820 -0.000 0.000 1.835 14 A HA -0.200 4.120 4.320 0.000 0.000 0.215 14 A C 2.151 179.734 177.584 -0.001 0.000 1.199 14 A CA 2.122 54.159 52.037 0.001 0.000 0.615 14 A CB -1.263 17.738 19.000 0.002 0.000 0.838 14 A HN 0.385 nan 8.150 nan 0.000 0.444 15 S N -0.209 115.490 115.700 -0.002 0.000 2.400 15 S HA -0.270 4.200 4.470 0.000 0.000 0.234 15 S C 1.661 176.257 174.600 -0.007 0.000 1.049 15 S CA 2.040 60.237 58.200 -0.004 0.000 1.039 15 S CB -0.720 62.477 63.200 -0.004 0.000 0.856 15 S HN 0.599 nan 8.310 nan 0.000 0.465 16 D N 0.250 120.646 120.400 -0.007 0.000 2.084 16 D HA -0.086 4.554 4.640 0.000 0.000 0.194 16 D C 2.108 178.402 176.300 -0.011 0.000 0.990 16 D CA 1.467 55.461 54.000 -0.009 0.000 0.826 16 D CB -0.924 39.871 40.800 -0.008 0.000 0.971 16 D HN 0.421 nan 8.370 nan 0.000 0.453 17 V N 1.505 121.414 119.914 -0.007 0.000 2.358 17 V HA -0.138 3.982 4.120 0.000 0.000 0.246 17 V C 2.230 178.320 176.094 -0.007 0.000 1.047 17 V CA 2.157 64.453 62.300 -0.006 0.000 1.035 17 V CB -0.613 31.210 31.823 -0.000 0.000 0.658 17 V HN 0.172 nan 8.190 nan 0.000 0.452 18 A N -1.041 121.777 122.820 -0.004 0.000 2.194 18 A HA -0.264 4.056 4.320 0.000 0.000 0.220 18 A C 1.982 179.559 177.584 -0.012 0.000 1.162 18 A CA 2.060 54.094 52.037 -0.004 0.000 0.674 18 A CB -0.583 18.416 19.000 -0.001 0.000 0.789 18 A HN 0.729 nan 8.150 nan 0.000 0.470 19 D N -1.144 119.245 120.400 -0.018 0.000 2.422 19 D HA 0.125 4.765 4.640 0.000 0.000 0.218 19 D C 1.860 178.136 176.300 -0.039 0.000 1.047 19 D CA 0.094 54.077 54.000 -0.029 0.000 0.885 19 D CB 0.168 40.951 40.800 -0.029 0.000 1.035 19 D HN 0.425 nan 8.370 nan 0.000 0.502 20 L N 0.794 121.997 121.223 -0.034 0.000 2.012 20 L HA -0.186 4.154 4.340 0.000 0.000 0.210 20 L C 2.556 179.394 176.870 -0.054 0.000 1.073 20 L CA 1.048 55.863 54.840 -0.042 0.000 0.748 20 L CB -0.326 41.716 42.059 -0.028 0.000 0.891 20 L HN 0.052 nan 8.230 nan 0.000 0.431 21 L N -1.095 120.106 121.223 -0.036 0.000 2.027 21 L HA -0.208 4.132 4.340 0.000 0.000 0.206 21 L C 2.653 179.497 176.870 -0.044 0.000 1.074 21 L CA 0.933 55.753 54.840 -0.032 0.000 0.745 21 L CB -0.561 41.498 42.059 0.001 0.000 0.898 21 L HN 0.266 nan 8.230 nan 0.000 0.433 22 Q N 0.869 120.649 119.800 -0.033 0.000 2.181 22 Q HA -0.223 4.117 4.340 0.000 0.000 0.205 22 Q C 2.049 178.008 176.000 -0.068 0.000 0.980 22 Q CA 1.725 57.507 55.803 -0.036 0.000 0.862 22 Q CB -0.088 28.634 28.738 -0.028 0.000 0.905 22 Q HN 0.276 nan 8.270 nan 0.000 0.429 23 K N -0.613 119.734 120.400 -0.088 0.000 2.026 23 K HA -0.157 4.163 4.320 0.000 0.000 0.208 23 K C 2.194 178.696 176.600 -0.163 0.000 1.048 23 K CA 1.509 57.721 56.287 -0.124 0.000 0.929 23 K CB -0.041 32.387 32.500 -0.121 0.000 0.713 23 K HN 0.323 nan 8.250 nan 0.000 0.439 24 Q N 0.537 120.224 119.800 -0.188 0.000 2.084 24 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 24 Q C 2.248 178.053 176.000 -0.326 0.000 0.978 24 Q CA 1.150 56.745 55.803 -0.347 0.000 0.844 24 Q CB -0.254 28.250 28.738 -0.390 0.000 0.898 24 Q HN 0.293 nan 8.270 nan 0.000 0.426 25 L N -0.701 120.460 121.223 -0.105 0.000 2.141 25 L HA -0.005 4.336 4.340 0.000 0.000 0.209 25 L C 1.972 178.860 176.870 0.030 0.000 1.094 25 L CA 1.780 56.645 54.840 0.042 0.000 0.763 25 L CB -0.965 41.145 42.059 0.086 0.000 0.908 25 L HN -0.136 nan 8.230 nan 0.000 0.437 26 S N -0.560 115.120 115.700 -0.034 0.000 2.406 26 S HA -0.148 4.322 4.470 0.000 0.000 0.228 26 S C 1.911 176.504 174.600 -0.012 0.000 1.020 26 S CA 1.326 59.512 58.200 -0.024 0.000 0.965 26 S CB -0.578 62.591 63.200 -0.052 0.000 0.798 26 S HN 0.827 nan 8.310 nan 0.000 0.488 27 T N 0.497 115.007 114.554 -0.074 0.000 2.737 27 T HA -0.133 4.217 4.350 0.000 0.000 0.265 27 T C 1.596 176.354 174.700 0.095 0.000 1.038 27 T CA 1.112 63.250 62.100 0.064 0.000 1.144 27 T CB -0.549 68.358 68.868 0.065 0.000 0.866 27 T HN 0.333 nan 8.240 nan 0.000 0.434 28 Y N 2.612 122.952 120.300 0.066 0.000 2.081 28 Y HA -0.100 4.450 4.550 0.000 0.000 0.280 28 Y C 2.858 178.739 175.900 -0.032 0.000 1.163 28 Y CA 1.137 59.265 58.100 0.047 0.000 1.135 28 Y CB -1.268 37.254 38.460 0.102 0.000 0.970 28 Y HN 0.297 nan 8.280 nan 0.000 0.498 29 N N 0.301 119.063 118.700 0.103 0.000 2.091 29 N HA -0.232 4.508 4.740 0.000 0.000 0.193 29 N C 1.645 176.923 175.510 -0.387 0.000 1.021 29 N CA 1.787 54.677 53.050 -0.267 0.000 0.862 29 N CB -0.699 37.749 38.487 -0.064 0.000 1.018 29 N HN 0.515 nan 8.380 nan 0.000 0.429 30 D N 0.761 121.104 120.400 -0.095 0.000 2.084 30 D HA -0.085 4.555 4.640 0.000 0.000 0.194 30 D C 2.211 178.449 176.300 -0.105 0.000 0.990 30 D CA 0.602 54.589 54.000 -0.022 0.000 0.826 30 D CB -0.169 40.766 40.800 0.226 0.000 0.971 30 D HN 0.104 nan 8.370 nan 0.000 0.453 31 L N -0.163 121.016 121.223 -0.074 0.000 2.043 31 L HA -0.259 4.081 4.340 0.000 0.000 0.212 31 L C 2.444 179.259 176.870 -0.092 0.000 1.075 31 L CA 2.329 57.098 54.840 -0.119 0.000 0.752 31 L CB -0.728 41.302 42.059 -0.048 0.000 0.891 31 L HN 0.468 nan 8.230 nan 0.000 0.432 32 H N -1.873 117.175 119.070 -0.036 0.000 2.372 32 H HA -0.097 4.460 4.556 0.000 0.000 0.301 32 H C 2.118 177.383 175.328 -0.106 0.000 1.065 32 H CA 0.954 56.952 56.048 -0.084 0.000 1.364 32 H CB -0.817 28.905 29.762 -0.067 0.000 1.406 32 H HN 0.205 nan 8.280 nan 0.000 0.521 33 L N 0.491 121.628 121.223 -0.143 0.000 1.990 33 L HA -0.223 4.117 4.340 0.000 0.000 0.213 33 L C 2.509 179.314 176.870 -0.108 0.000 1.072 33 L CA 2.076 56.878 54.840 -0.063 0.000 0.755 33 L CB -0.766 41.234 42.059 -0.098 0.000 0.889 33 L HN 0.427 nan 8.230 nan 0.000 0.432 34 T N 0.270 114.732 114.554 -0.154 0.000 2.607 34 T HA -0.240 4.110 4.350 0.000 0.000 0.267 34 T C 1.929 176.423 174.700 -0.343 0.000 1.049 34 T CA 1.593 63.547 62.100 -0.242 0.000 1.162 34 T CB -0.496 68.202 68.868 -0.285 0.000 0.863 34 T HN 0.160 nan 8.240 nan 0.000 0.424 35 L N 0.427 121.485 121.223 -0.275 0.000 2.010 35 L HA -0.265 4.075 4.340 0.000 0.000 0.219 35 L C 2.704 179.348 176.870 -0.375 0.000 1.077 35 L CA 1.658 56.343 54.840 -0.260 0.000 0.773 35 L CB -0.495 41.458 42.059 -0.177 0.000 0.892 35 L HN 0.167 nan 8.230 nan 0.000 0.436 36 K N -0.965 119.195 120.400 -0.400 0.000 2.057 36 K HA -0.227 4.093 4.320 0.000 0.000 0.207 36 K C 2.199 177.999 176.600 -1.334 0.000 1.049 36 K CA 1.391 57.258 56.287 -0.701 0.000 0.931 36 K CB -0.367 31.792 32.500 -0.568 0.000 0.714 36 K HN 0.387 nan 8.250 nan 0.000 0.440 37 H N -0.566 117.951 119.070 -0.922 0.000 2.353 37 H HA -0.088 4.468 4.556 0.000 0.000 0.300 37 H C 1.606 176.538 175.328 -0.659 0.000 1.090 37 H CA 1.808 57.449 56.048 -0.677 0.000 1.327 37 H CB 0.242 29.879 29.762 -0.208 0.000 1.383 37 H HN 0.028 nan 8.280 nan 0.000 0.508 38 V N 1.173 120.644 119.914 -0.738 0.000 2.515 38 V HA -0.241 3.879 4.120 0.000 0.000 0.250 38 V C 2.472 178.156 176.094 -0.683 0.000 1.058 38 V CA 2.157 63.981 62.300 -0.793 0.000 1.064 38 V CB -0.915 30.536 31.823 -0.620 0.000 0.675 38 V HN 0.633 nan 8.190 nan 0.000 0.461 39 H N 0.017 118.640 119.070 -0.745 0.000 2.423 39 H HA -0.200 4.356 4.556 0.000 0.000 0.297 39 H C 1.746 176.705 175.328 -0.615 0.000 1.075 39 H CA 2.160 57.813 56.048 -0.658 0.000 1.342 39 H CB -0.255 29.165 29.762 -0.570 0.000 1.395 39 H HN 0.669 nan 8.280 nan 0.000 0.530 40 W N -0.793 120.063 121.300 -0.741 0.000 3.127 40 W HA 0.427 5.087 4.660 0.000 0.000 0.344 40 W C 0.298 176.623 176.519 -0.324 0.000 1.151 40 W CA -0.658 56.310 57.345 -0.629 0.000 1.765 40 W CB -0.866 28.282 29.460 -0.519 0.000 1.085 40 W HN 0.060 nan 8.180 nan 0.000 0.596 41 N N 0.337 118.980 118.700 -0.096 0.000 2.254 41 N HA 0.081 4.821 4.740 0.000 0.000 0.190 41 N C 0.167 175.676 175.510 -0.001 0.000 1.107 41 N CA -0.112 52.911 53.050 -0.045 0.000 0.869 41 N CB 0.762 39.177 38.487 -0.121 0.000 0.983 41 N HN -0.156 nan 8.380 nan 0.000 0.487 42 V N 0.849 120.704 119.914 -0.098 0.000 3.096 42 V HA 0.242 4.362 4.120 0.000 0.000 0.306 42 V C 0.097 176.312 176.094 0.202 0.000 1.088 42 V CA 0.263 62.619 62.300 0.093 0.000 1.129 42 V CB 1.482 33.315 31.823 0.017 0.000 1.014 42 V HN -0.153 nan 8.190 nan 0.000 0.486 43 V N 2.706 122.737 119.914 0.195 0.000 3.174 43 V HA 0.830 4.950 4.120 0.000 0.000 0.280 43 V C -0.252 175.890 176.094 0.079 0.000 1.554 43 V CA 0.589 62.921 62.300 0.054 0.000 1.016 43 V CB 1.773 33.583 31.823 -0.022 0.000 1.197 43 V HN 1.636 nan 8.190 nan 0.000 0.453 44 G N 4.978 113.796 108.800 0.029 0.000 2.343 44 G HA2 0.145 4.105 3.960 0.000 0.000 0.562 44 G HA3 0.145 4.105 3.960 0.000 0.000 0.562 44 G C -2.985 171.969 174.900 0.091 0.000 1.269 44 G CA 0.011 45.142 45.100 0.051 0.000 1.011 44 G HN 0.893 nan 8.290 nan 0.000 0.498 45 P HA 0.267 nan 4.420 nan 0.000 0.236 45 P C 0.009 177.366 177.300 0.096 0.000 1.749 45 P CA -0.020 63.129 63.100 0.081 0.000 0.994 45 P CB -0.526 31.202 31.700 0.047 0.000 1.599 46 N N -1.095 117.686 118.700 0.136 0.000 2.093 46 N HA -0.037 4.704 4.740 0.000 0.000 0.226 46 N C 0.547 176.127 175.510 0.116 0.000 1.388 46 N CA -0.496 52.615 53.050 0.101 0.000 0.752 46 N CB -1.348 37.178 38.487 0.065 0.000 1.240 46 N HN 0.049 nan 8.380 nan 0.000 0.529 47 F N 0.758 120.724 119.950 0.026 0.000 2.146 47 F HA 0.212 4.739 4.527 0.000 0.000 0.298 47 F C 1.693 177.552 175.800 0.098 0.000 1.096 47 F CA 0.509 58.544 58.000 0.058 0.000 1.275 47 F CB -0.222 38.823 39.000 0.075 0.000 1.008 47 F HN -0.009 nan 8.300 nan 0.000 0.480 48 I N 1.704 121.818 120.570 -0.759 0.000 2.286 48 I HA -0.027 4.143 4.170 0.000 0.000 0.248 48 I C 2.586 178.508 176.117 -0.325 0.000 1.115 48 I CA 1.613 62.438 61.300 -0.790 0.000 1.392 48 I CB -1.241 36.436 38.000 -0.538 0.000 1.065 48 I HN 0.302 nan 8.210 nan 0.000 0.418 49 G N -0.307 108.394 108.800 -0.166 0.000 2.513 49 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 49 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 49 G C 1.587 176.451 174.900 -0.059 0.000 1.160 49 G CA 1.549 46.600 45.100 -0.081 0.000 0.767 49 G HN 0.367 nan 8.290 nan 0.000 0.571 50 V N -0.433 119.446 119.914 -0.059 0.000 2.374 50 V HA -0.006 4.114 4.120 0.000 0.000 0.241 50 V C 2.171 178.279 176.094 0.022 0.000 1.034 50 V CA 1.654 63.922 62.300 -0.052 0.000 1.037 50 V CB -0.897 30.835 31.823 -0.152 0.000 0.682 50 V HN 0.590 nan 8.190 nan 0.000 0.463 51 H N 0.585 119.589 119.070 -0.111 0.000 2.346 51 H HA -0.296 4.260 4.556 0.000 0.000 0.285 51 H C 2.289 177.600 175.328 -0.029 0.000 1.123 51 H CA 2.627 58.649 56.048 -0.043 0.000 1.182 51 H CB 0.291 29.899 29.762 -0.258 0.000 1.351 51 H HN 0.545 nan 8.280 nan 0.000 0.475 52 E N -0.492 119.766 120.200 0.097 0.000 2.166 52 E HA -0.093 4.257 4.350 0.000 0.000 0.192 52 E C 2.324 178.915 176.600 -0.016 0.000 0.967 52 E CA 0.178 56.580 56.400 0.003 0.000 0.840 52 E CB -0.011 29.639 29.700 -0.083 0.000 0.795 52 E HN 0.489 nan 8.360 nan 0.000 0.470 53 M N 0.992 120.585 119.600 -0.011 0.000 2.252 53 M HA -0.224 4.256 4.480 0.000 0.000 0.257 53 M C 1.874 178.254 176.300 0.134 0.000 1.077 53 M CA 1.456 56.767 55.300 0.018 0.000 1.066 53 M CB -0.202 32.409 32.600 0.017 0.000 1.380 53 M HN 0.119 nan 8.290 nan 0.000 0.412 54 I N -0.600 120.019 120.570 0.082 0.000 2.296 54 I HA -0.250 3.920 4.170 0.000 0.000 0.242 54 I C 1.922 177.951 176.117 -0.147 0.000 1.087 54 I CA 0.808 62.119 61.300 0.017 0.000 1.393 54 I CB -0.529 37.457 38.000 -0.024 0.000 1.093 54 I HN 0.150 nan 8.210 nan 0.000 0.421 55 D N 0.874 121.167 120.400 -0.179 0.000 2.200 55 D HA -0.203 4.437 4.640 0.000 0.000 0.192 55 D C -0.464 175.724 176.300 -0.187 0.000 1.008 55 D CA 1.849 55.704 54.000 -0.242 0.000 0.872 55 D CB -1.483 39.178 40.800 -0.231 0.000 0.923 55 D HN 0.268 nan 8.370 nan 0.000 0.447 56 P HA -0.119 nan 4.420 nan 0.000 0.214 56 P C 1.484 178.666 177.300 -0.197 0.000 1.162 56 P CA 1.394 64.418 63.100 -0.127 0.000 0.879 56 P CB -0.051 31.616 31.700 -0.054 0.000 0.786 57 Q N -0.020 119.623 119.800 -0.262 0.000 2.152 57 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 57 Q C 1.860 177.628 176.000 -0.386 0.000 0.985 57 Q CA 1.670 57.202 55.803 -0.452 0.000 0.863 57 Q CB -1.259 26.875 28.738 -1.007 0.000 0.904 57 Q HN -0.015 nan 8.270 nan 0.000 0.422 58 V N 0.573 120.300 119.914 -0.312 0.000 2.237 58 V HA -0.229 3.891 4.120 0.000 0.000 0.245 58 V C 2.317 178.256 176.094 -0.258 0.000 1.046 58 V CA 2.225 64.377 62.300 -0.247 0.000 1.007 58 V CB -0.728 30.960 31.823 -0.226 0.000 0.638 58 V HN 0.513 nan 8.190 nan 0.000 0.445 59 E N -0.329 119.727 120.200 -0.239 0.000 2.160 59 E HA -0.220 4.130 4.350 0.000 0.000 0.195 59 E C 2.181 178.631 176.600 -0.250 0.000 0.991 59 E CA 1.147 57.418 56.400 -0.215 0.000 0.810 59 E CB -0.045 29.558 29.700 -0.162 0.000 0.742 59 E HN 0.468 nan 8.360 nan 0.000 0.466 60 L N 0.539 121.572 121.223 -0.317 0.000 2.023 60 L HA -0.112 4.228 4.340 0.000 0.000 0.205 60 L C 2.412 178.858 176.870 -0.707 0.000 1.073 60 L CA 1.063 55.630 54.840 -0.455 0.000 0.745 60 L CB -0.709 41.070 42.059 -0.467 0.000 0.900 60 L HN 0.040 nan 8.230 nan 0.000 0.435 61 V N 0.724 120.258 119.914 -0.633 0.000 2.407 61 V HA -0.252 3.868 4.120 0.000 0.000 0.248 61 V C 2.776 178.730 176.094 -0.233 0.000 1.055 61 V CA 1.539 63.534 62.300 -0.508 0.000 1.049 61 V CB -0.698 31.003 31.823 -0.205 0.000 0.662 61 V HN 0.464 nan 8.190 nan 0.000 0.455 62 R N 0.207 120.559 120.500 -0.245 0.000 2.105 62 R HA -0.141 4.199 4.340 0.000 0.000 0.239 62 R C 2.413 178.640 176.300 -0.121 0.000 1.135 62 R CA 1.611 57.528 56.100 -0.306 0.000 0.967 62 R CB -0.768 29.243 30.300 -0.481 0.000 0.861 62 R HN 0.601 nan 8.270 nan 0.000 0.442 63 G N -0.370 108.366 108.800 -0.107 0.000 2.408 63 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 63 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 63 G C 1.234 176.248 174.900 0.190 0.000 1.156 63 G CA 0.075 45.183 45.100 0.013 0.000 0.793 63 G HN 0.328 nan 8.290 nan 0.000 0.535 64 Y N 1.211 121.470 120.300 -0.068 0.000 2.151 64 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 64 Y C 3.305 179.139 175.900 -0.111 0.000 1.166 64 Y CA 0.427 58.485 58.100 -0.070 0.000 1.163 64 Y CB -0.071 38.004 38.460 -0.642 0.000 0.974 64 Y HN 0.307 nan 8.280 nan 0.000 0.511 65 A N 0.549 123.436 122.820 0.112 0.000 1.859 65 A HA -0.318 4.002 4.320 0.000 0.000 0.217 65 A C 1.662 179.347 177.584 0.169 0.000 1.198 65 A CA 2.521 54.688 52.037 0.218 0.000 0.629 65 A CB -1.093 18.056 19.000 0.248 0.000 0.830 65 A HN 0.461 nan 8.150 nan 0.000 0.446 66 D N -1.007 119.466 120.400 0.122 0.000 2.092 66 D HA -0.124 4.516 4.640 0.000 0.000 0.193 66 D C 2.009 178.374 176.300 0.109 0.000 0.994 66 D CA 1.603 55.662 54.000 0.098 0.000 0.828 66 D CB -0.183 40.658 40.800 0.067 0.000 0.963 66 D HN 0.632 nan 8.370 nan 0.000 0.450 67 E N -0.427 119.853 120.200 0.134 0.000 2.086 67 E HA -0.232 4.118 4.350 0.000 0.000 0.200 67 E C 2.239 178.915 176.600 0.128 0.000 1.012 67 E CA 1.698 58.173 56.400 0.126 0.000 0.812 67 E CB -0.055 29.737 29.700 0.153 0.000 0.743 67 E HN 0.339 nan 8.360 nan 0.000 0.453 68 V N -1.864 118.145 119.914 0.159 0.000 2.591 68 V HA 0.040 4.160 4.120 0.000 0.000 0.249 68 V C 2.061 178.210 176.094 0.092 0.000 1.053 68 V CA 1.327 63.705 62.300 0.130 0.000 1.068 68 V CB -0.279 31.628 31.823 0.141 0.000 0.689 68 V HN 0.242 nan 8.190 nan 0.000 0.462 69 A N 0.871 123.749 122.820 0.096 0.000 1.858 69 A HA -0.186 4.134 4.320 0.000 0.000 0.216 69 A C 2.141 179.759 177.584 0.056 0.000 1.190 69 A CA 1.947 54.026 52.037 0.071 0.000 0.617 69 A CB -0.759 18.287 19.000 0.076 0.000 0.827 69 A HN 0.663 nan 8.150 nan 0.000 0.443 70 E N -0.911 119.324 120.200 0.059 0.000 2.160 70 E HA -0.252 4.098 4.350 0.000 0.000 0.195 70 E C 2.242 178.866 176.600 0.040 0.000 0.991 70 E CA 1.350 57.777 56.400 0.045 0.000 0.810 70 E CB -0.155 29.571 29.700 0.044 0.000 0.742 70 E HN 0.479 nan 8.360 nan 0.000 0.466 71 R N 1.250 121.778 120.500 0.048 0.000 2.062 71 R HA -0.064 4.276 4.340 0.000 0.000 0.231 71 R C 2.175 178.493 176.300 0.031 0.000 1.136 71 R CA 1.037 57.160 56.100 0.040 0.000 0.948 71 R CB -0.604 29.725 30.300 0.049 0.000 0.845 71 R HN 0.096 nan 8.270 nan 0.000 0.430 72 I N 0.518 121.108 120.570 0.033 0.000 2.143 72 I HA -0.377 3.793 4.170 0.000 0.000 0.245 72 I C 2.214 178.343 176.117 0.020 0.000 1.068 72 I CA 1.864 63.178 61.300 0.024 0.000 1.326 72 I CB -0.385 37.630 38.000 0.024 0.000 1.028 72 I HN 0.360 nan 8.210 nan 0.000 0.412 73 A N -0.326 122.508 122.820 0.023 0.000 1.969 73 A HA -0.170 4.150 4.320 0.000 0.000 0.218 73 A C 2.319 179.913 177.584 0.016 0.000 1.169 73 A CA 2.188 54.236 52.037 0.019 0.000 0.635 73 A CB -0.922 18.091 19.000 0.021 0.000 0.810 73 A HN 0.446 nan 8.150 nan 0.000 0.445 74 T N 0.640 115.204 114.554 0.018 0.000 2.737 74 T HA -0.070 4.280 4.350 0.000 0.000 0.265 74 T C 1.756 176.463 174.700 0.013 0.000 1.038 74 T CA 1.381 63.490 62.100 0.015 0.000 1.144 74 T CB -0.434 68.445 68.868 0.018 0.000 0.866 74 T HN 0.364 nan 8.240 nan 0.000 0.434 75 L N 0.405 121.636 121.223 0.013 0.000 2.261 75 L HA -0.006 4.335 4.340 0.000 0.000 0.216 75 L C 2.276 179.150 176.870 0.008 0.000 1.114 75 L CA 1.239 56.085 54.840 0.010 0.000 0.777 75 L CB -0.551 41.514 42.059 0.010 0.000 0.910 75 L HN 0.642 nan 8.230 nan 0.000 0.440 76 G N -1.600 107.205 108.800 0.008 0.000 3.435 76 G HA2 -0.183 3.777 3.960 0.000 0.000 0.197 76 G HA3 -0.183 3.777 3.960 0.000 0.000 0.197 76 G C 0.326 175.230 174.900 0.007 0.000 1.497 76 G CA -0.432 44.672 45.100 0.007 0.000 1.043 76 G HN 0.104 nan 8.290 nan 0.000 0.466 77 K N 1.281 121.684 120.400 0.006 0.000 2.402 77 K HA 0.374 4.694 4.320 0.000 0.000 0.265 77 K C 0.504 177.109 176.600 0.008 0.000 0.978 77 K CA 0.863 57.153 56.287 0.005 0.000 0.913 77 K CB 0.596 33.098 32.500 0.002 0.000 0.954 77 K HN 0.415 nan 8.250 nan 0.000 0.511 78 S N 2.262 117.966 115.700 0.007 0.000 2.480 78 S HA 0.372 4.842 4.470 0.000 0.000 0.286 78 S C -2.321 172.285 174.600 0.011 0.000 1.180 78 S CA -1.514 56.692 58.200 0.010 0.000 1.075 78 S CB 0.970 64.175 63.200 0.009 0.000 0.996 78 S HN 0.305 nan 8.310 nan 0.000 0.487 79 P HA 0.396 nan 4.420 nan 0.000 0.281 79 P C -1.505 175.807 177.300 0.021 0.000 1.249 79 P CA -0.678 62.435 63.100 0.021 0.000 0.810 79 P CB 0.657 32.376 31.700 0.032 0.000 1.008 80 K N 1.091 121.502 120.400 0.018 0.000 2.502 80 K HA 0.517 4.837 4.320 0.000 0.000 0.254 80 K C 0.512 177.125 176.600 0.023 0.000 0.947 80 K CA -0.720 55.576 56.287 0.015 0.000 0.834 80 K CB 2.014 34.516 32.500 0.004 0.000 1.112 80 K HN 0.605 nan 8.250 nan 0.000 0.427 81 G N 1.552 110.371 108.800 0.031 0.000 3.104 81 G HA2 -0.038 3.922 3.960 0.000 0.000 0.237 81 G HA3 -0.038 3.922 3.960 0.000 0.000 0.237 81 G C 0.485 175.410 174.900 0.042 0.000 1.035 81 G CA -0.076 45.052 45.100 0.046 0.000 0.844 81 G HN 0.583 nan 8.290 nan 0.000 0.531 82 T N -0.230 114.343 114.554 0.030 0.000 2.898 82 T HA 0.336 4.686 4.350 0.000 0.000 0.301 82 T C -0.956 173.757 174.700 0.021 0.000 1.049 82 T CA -1.160 60.956 62.100 0.028 0.000 1.095 82 T CB 2.159 71.040 68.868 0.022 0.000 0.976 82 T HN -0.105 nan 8.240 nan 0.000 0.539 83 P HA -0.047 nan 4.420 nan 0.000 0.220 83 P C 1.781 179.087 177.300 0.010 0.000 1.148 83 P CA 1.291 64.401 63.100 0.017 0.000 0.803 83 P CB -0.547 31.167 31.700 0.023 0.000 0.782 84 G N 1.298 110.103 108.800 0.009 0.000 2.491 84 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 84 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 84 G C 1.843 176.740 174.900 -0.005 0.000 1.180 84 G CA 1.343 46.445 45.100 0.002 0.000 0.774 84 G HN 0.365 nan 8.290 nan 0.000 0.562 85 A N 0.693 123.512 122.820 -0.002 0.000 2.131 85 A HA -0.005 4.315 4.320 0.000 0.000 0.220 85 A C 2.327 179.900 177.584 -0.019 0.000 1.158 85 A CA 1.612 53.644 52.037 -0.009 0.000 0.665 85 A CB -0.404 18.595 19.000 -0.001 0.000 0.795 85 A HN 0.807 nan 8.150 nan 0.000 0.460 86 I N -2.106 118.456 120.570 -0.014 0.000 3.265 86 I HA 0.038 4.208 4.170 0.000 0.000 0.282 86 I C 2.079 178.175 176.117 -0.036 0.000 1.207 86 I CA 0.924 62.210 61.300 -0.024 0.000 1.449 86 I CB -0.390 37.607 38.000 -0.005 0.000 1.121 86 I HN 0.335 nan 8.210 nan 0.000 0.442 87 I N 0.945 121.502 120.570 -0.023 0.000 2.208 87 I HA -0.246 3.924 4.170 0.000 0.000 0.245 87 I C 2.552 178.636 176.117 -0.056 0.000 1.097 87 I CA 1.791 63.072 61.300 -0.031 0.000 1.363 87 I CB -0.695 37.297 38.000 -0.012 0.000 1.051 87 I HN 0.162 nan 8.210 nan 0.000 0.413 88 K N 1.415 121.786 120.400 -0.049 0.000 2.063 88 K HA -0.227 4.093 4.320 0.000 0.000 0.208 88 K C 1.176 177.725 176.600 -0.085 0.000 1.048 88 K CA 2.519 58.772 56.287 -0.057 0.000 0.928 88 K CB -0.135 32.340 32.500 -0.041 0.000 0.713 88 K HN 0.541 nan 8.250 nan 0.000 0.442 89 D N -0.846 119.493 120.400 -0.103 0.000 2.367 89 D HA 0.025 4.665 4.640 0.000 0.000 0.207 89 D C 0.185 176.348 176.300 -0.228 0.000 1.034 89 D CA -0.059 53.856 54.000 -0.142 0.000 0.861 89 D CB 0.257 40.982 40.800 -0.125 0.000 0.943 89 D HN 0.063 nan 8.370 nan 0.000 0.515 90 R N 0.335 120.690 120.500 -0.241 0.000 2.623 90 R HA 0.133 4.473 4.340 0.000 0.000 0.271 90 R C 0.408 176.402 176.300 -0.509 0.000 1.043 90 R CA 0.732 56.581 56.100 -0.418 0.000 1.083 90 R CB 0.570 30.720 30.300 -0.251 0.000 0.974 90 R HN -0.125 nan 8.270 nan 0.000 0.436 91 T N 3.130 117.153 114.554 -0.885 0.000 2.987 91 T HA 0.108 4.458 4.350 0.000 0.000 0.248 91 T C -0.694 173.751 174.700 -0.426 0.000 0.997 91 T CA -0.113 61.633 62.100 -0.590 0.000 1.013 91 T CB 0.002 68.545 68.868 -0.540 0.000 1.077 91 T HN 0.637 nan 8.240 nan 0.000 0.483 92 W N 2.076 123.366 121.300 -0.016 0.000 2.089 92 W HA 0.657 5.317 4.660 0.000 0.000 0.362 92 W C -0.486 176.031 176.519 -0.004 0.000 1.362 92 W CA -1.340 56.002 57.345 -0.005 0.000 1.460 92 W CB -0.426 29.038 29.460 0.006 0.000 1.204 92 W HN -0.180 nan 8.180 nan 0.000 0.657 93 D N 1.165 121.743 120.400 0.297 0.000 2.414 93 D HA -0.017 4.623 4.640 0.000 0.000 0.242 93 D C 0.108 176.595 176.300 0.312 0.000 1.129 93 D CA 0.256 54.383 54.000 0.212 0.000 0.885 93 D CB 0.332 41.203 40.800 0.118 0.000 1.198 93 D HN 0.346 nan 8.370 nan 0.000 0.437 94 D N 1.266 121.803 120.400 0.229 0.000 2.400 94 D HA -0.119 4.521 4.640 0.000 0.000 0.238 94 D C -0.541 175.845 176.300 0.143 0.000 1.157 94 D CA -0.180 53.949 54.000 0.215 0.000 0.889 94 D CB 0.151 41.034 40.800 0.139 0.000 1.199 94 D HN 0.341 nan 8.370 nan 0.000 0.436 95 Y N 1.810 122.115 120.300 0.008 0.000 2.852 95 Y HA -0.083 4.467 4.550 0.000 0.000 0.343 95 Y C 1.583 177.512 175.900 0.049 0.000 1.280 95 Y CA 0.922 59.027 58.100 0.007 0.000 1.604 95 Y CB 0.305 38.772 38.460 0.012 0.000 1.216 95 Y HN 0.423 nan 8.280 nan 0.000 0.541 96 S N 2.640 118.106 115.700 -0.391 0.000 2.489 96 S HA 0.029 4.499 4.470 0.000 0.000 0.228 96 S C 0.289 174.775 174.600 -0.190 0.000 0.995 96 S CA 0.225 58.292 58.200 -0.223 0.000 0.934 96 S CB -0.230 62.853 63.200 -0.194 0.000 0.771 96 S HN 0.300 nan 8.310 nan 0.000 0.522 97 V N 2.072 121.765 119.914 -0.369 0.000 2.439 97 V HA 0.440 4.560 4.120 0.000 0.000 0.282 97 V C 0.354 176.668 176.094 0.366 0.000 1.039 97 V CA -0.685 61.573 62.300 -0.069 0.000 0.913 97 V CB 1.450 33.158 31.823 -0.192 0.000 0.983 97 V HN 0.270 nan 8.190 nan 0.000 0.460 98 E N 2.314 122.651 120.200 0.228 0.000 2.819 98 E HA 0.362 4.712 4.350 0.000 0.000 0.241 98 E C 0.191 176.927 176.600 0.227 0.000 0.987 98 E CA -1.103 55.464 56.400 0.277 0.000 1.024 98 E CB 0.858 30.669 29.700 0.184 0.000 1.448 98 E HN 0.619 nan 8.360 nan 0.000 0.484 99 R N 1.891 122.490 120.500 0.165 0.000 2.478 99 R HA -0.138 4.202 4.340 0.000 0.000 0.281 99 R C -0.858 175.501 176.300 0.098 0.000 0.939 99 R CA 1.103 57.285 56.100 0.137 0.000 1.120 99 R CB 0.063 30.407 30.300 0.073 0.000 0.885 99 R HN 0.469 nan 8.270 nan 0.000 0.415 100 D N 1.331 121.800 120.400 0.116 0.000 2.983 100 D HA 0.004 4.644 4.640 0.000 0.000 0.269 100 D C -0.956 175.359 176.300 0.024 0.000 1.121 100 D CA -0.018 53.956 54.000 -0.042 0.000 0.724 100 D CB 1.206 41.822 40.800 -0.306 0.000 1.381 100 D HN 0.680 nan 8.370 nan 0.000 0.442 101 T N -1.229 113.311 114.554 -0.024 0.000 2.855 101 T HA 0.181 4.531 4.350 0.000 0.000 0.314 101 T C 1.919 176.674 174.700 0.091 0.000 1.077 101 T CA -0.285 61.835 62.100 0.035 0.000 1.095 101 T CB 0.639 69.508 68.868 0.002 0.000 0.987 101 T HN 0.175 nan 8.240 nan 0.000 0.546 102 V N 2.429 122.405 119.914 0.103 0.000 2.250 102 V HA -0.265 3.855 4.120 0.000 0.000 0.250 102 V C 3.056 179.171 176.094 0.035 0.000 1.060 102 V CA 2.279 64.620 62.300 0.068 0.000 1.030 102 V CB -0.978 30.833 31.823 -0.020 0.000 0.643 102 V HN 0.907 nan 8.190 nan 0.000 0.445 103 Q N 0.487 120.292 119.800 0.007 0.000 2.050 103 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 103 Q C 2.413 178.412 176.000 -0.002 0.000 0.980 103 Q CA 2.065 57.867 55.803 -0.002 0.000 0.840 103 Q CB -1.189 27.549 28.738 -0.001 0.000 0.898 103 Q HN 0.609 nan 8.270 nan 0.000 0.424 104 A N 2.217 125.016 122.820 -0.034 0.000 1.859 104 A HA -0.257 4.063 4.320 0.000 0.000 0.217 104 A C 2.071 179.638 177.584 -0.028 0.000 1.198 104 A CA 1.875 53.864 52.037 -0.081 0.000 0.629 104 A CB -1.020 17.863 19.000 -0.195 0.000 0.830 104 A HN 0.398 nan 8.150 nan 0.000 0.446 105 H N -0.372 118.730 119.070 0.054 0.000 2.387 105 H HA -0.017 4.539 4.556 0.000 0.000 0.299 105 H C 2.081 177.475 175.328 0.110 0.000 1.090 105 H CA 1.592 57.713 56.048 0.123 0.000 1.332 105 H CB -0.267 29.543 29.762 0.080 0.000 1.386 105 H HN 0.405 nan 8.280 nan 0.000 0.516 106 L N -0.317 120.998 121.223 0.154 0.000 2.156 106 L HA -0.056 4.284 4.340 0.000 0.000 0.208 106 L C 2.809 179.729 176.870 0.083 0.000 1.095 106 L CA 0.788 55.673 54.840 0.075 0.000 0.770 106 L CB -0.564 41.481 42.059 -0.024 0.000 0.914 106 L HN 0.181 nan 8.230 nan 0.000 0.439 107 A N 0.516 123.377 122.820 0.070 0.000 1.902 107 A HA -0.179 4.141 4.320 0.000 0.000 0.217 107 A C 2.559 180.196 177.584 0.087 0.000 1.181 107 A CA 1.806 53.878 52.037 0.057 0.000 0.623 107 A CB -0.570 18.447 19.000 0.028 0.000 0.818 107 A HN 0.392 nan 8.150 nan 0.000 0.443 108 A N -0.687 122.209 122.820 0.127 0.000 1.902 108 A HA -0.003 4.317 4.320 0.000 0.000 0.217 108 A C 2.207 179.962 177.584 0.285 0.000 1.181 108 A CA 1.498 53.639 52.037 0.173 0.000 0.623 108 A CB -0.503 18.633 19.000 0.226 0.000 0.818 108 A HN 0.466 nan 8.150 nan 0.000 0.443 109 L N -0.766 120.636 121.223 0.299 0.000 2.131 109 L HA -0.128 4.212 4.340 0.000 0.000 0.206 109 L C 2.386 179.420 176.870 0.273 0.000 1.087 109 L CA 1.400 56.411 54.840 0.285 0.000 0.767 109 L CB -0.359 41.852 42.059 0.253 0.000 0.917 109 L HN 0.468 nan 8.230 nan 0.000 0.441 110 D N 0.447 120.954 120.400 0.178 0.000 2.126 110 D HA -0.253 4.387 4.640 0.000 0.000 0.190 110 D C 2.157 178.548 176.300 0.151 0.000 1.001 110 D CA 1.772 55.857 54.000 0.141 0.000 0.841 110 D CB -0.125 40.723 40.800 0.081 0.000 0.949 110 D HN 0.244 nan 8.370 nan 0.000 0.446 111 L N -0.443 120.848 121.223 0.113 0.000 2.093 111 L HA -0.118 4.222 4.340 0.000 0.000 0.208 111 L C 2.685 179.577 176.870 0.037 0.000 1.085 111 L CA 0.492 55.377 54.840 0.076 0.000 0.755 111 L CB -0.391 41.701 42.059 0.054 0.000 0.904 111 L HN 0.029 nan 8.230 nan 0.000 0.435 112 V N -1.104 118.817 119.914 0.011 0.000 2.295 112 V HA -0.310 3.810 4.120 0.000 0.000 0.246 112 V C 2.247 178.192 176.094 -0.249 0.000 1.049 112 V CA 1.800 63.971 62.300 -0.215 0.000 1.024 112 V CB -0.734 30.955 31.823 -0.222 0.000 0.648 112 V HN 0.270 nan 8.190 nan 0.000 0.447 113 Y N 0.871 121.152 120.300 -0.031 0.000 2.207 113 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 113 Y C 2.645 178.573 175.900 0.047 0.000 1.156 113 Y CA 1.658 59.780 58.100 0.036 0.000 1.182 113 Y CB -0.466 38.058 38.460 0.106 0.000 0.979 113 Y HN 0.272 nan 8.280 nan 0.000 0.521 114 N N -0.166 118.620 118.700 0.144 0.000 2.149 114 N HA -0.158 4.582 4.740 0.000 0.000 0.188 114 N C 2.114 177.694 175.510 0.116 0.000 1.019 114 N CA 1.323 54.448 53.050 0.125 0.000 0.857 114 N CB -0.821 37.729 38.487 0.105 0.000 0.997 114 N HN 0.486 nan 8.380 nan 0.000 0.426 115 G N 1.002 109.864 108.800 0.103 0.000 2.480 115 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 115 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 115 G C 1.766 176.803 174.900 0.229 0.000 1.200 115 G CA 1.274 46.519 45.100 0.241 0.000 0.782 115 G HN 0.202 nan 8.290 nan 0.000 0.554 116 V N 2.736 122.725 119.914 0.126 0.000 2.233 116 V HA -0.212 3.908 4.120 0.000 0.000 0.247 116 V C 2.797 178.967 176.094 0.125 0.000 1.050 116 V CA 1.786 64.146 62.300 0.100 0.000 1.010 116 V CB -0.696 31.094 31.823 -0.054 0.000 0.637 116 V HN 0.581 nan 8.190 nan 0.000 0.444 117 I N -0.157 120.507 120.570 0.158 0.000 2.394 117 I HA -0.181 3.989 4.170 0.000 0.000 0.251 117 I C 2.167 178.354 176.117 0.116 0.000 1.136 117 I CA 1.881 63.279 61.300 0.162 0.000 1.425 117 I CB -1.017 37.098 38.000 0.191 0.000 1.079 117 I HN 0.435 nan 8.210 nan 0.000 0.425 118 E N 1.121 121.387 120.200 0.109 0.000 2.047 118 E HA -0.240 4.110 4.350 0.000 0.000 0.191 118 E C 1.826 178.467 176.600 0.069 0.000 0.987 118 E CA 1.883 58.334 56.400 0.085 0.000 0.799 118 E CB -0.030 29.724 29.700 0.089 0.000 0.752 118 E HN 0.516 nan 8.360 nan 0.000 0.449 119 D N -0.868 119.579 120.400 0.078 0.000 2.117 119 D HA -0.112 4.528 4.640 0.000 0.000 0.197 119 D C 1.811 178.124 176.300 0.022 0.000 0.987 119 D CA 1.350 55.376 54.000 0.044 0.000 0.829 119 D CB 0.077 40.907 40.800 0.050 0.000 0.961 119 D HN 0.047 nan 8.370 nan 0.000 0.460 120 T N -0.486 114.091 114.554 0.039 0.000 2.732 120 T HA -0.040 4.310 4.350 0.000 0.000 0.261 120 T C 1.886 176.611 174.700 0.042 0.000 1.040 120 T CA 0.552 62.671 62.100 0.031 0.000 1.145 120 T CB -0.057 68.853 68.868 0.069 0.000 0.866 120 T HN 0.067 nan 8.240 nan 0.000 0.427 121 R N 0.925 121.458 120.500 0.056 0.000 2.140 121 R HA -0.161 4.179 4.340 0.000 0.000 0.250 121 R C 2.531 178.850 176.300 0.031 0.000 1.150 121 R CA 1.604 57.732 56.100 0.047 0.000 0.966 121 R CB -0.188 30.143 30.300 0.052 0.000 0.869 121 R HN 0.315 nan 8.270 nan 0.000 0.445 122 K N -0.066 120.350 120.400 0.026 0.000 2.031 122 K HA -0.037 4.283 4.320 0.000 0.000 0.205 122 K C 2.030 178.635 176.600 0.007 0.000 1.049 122 K CA 1.352 57.648 56.287 0.015 0.000 0.939 122 K CB 0.060 32.567 32.500 0.012 0.000 0.717 122 K HN -0.001 nan 8.250 nan 0.000 0.438 123 S N 1.016 116.717 115.700 0.002 0.000 2.440 123 S HA -0.095 4.375 4.470 0.000 0.000 0.238 123 S C 1.728 176.332 174.600 0.006 0.000 1.010 123 S CA 0.949 59.147 58.200 -0.004 0.000 0.972 123 S CB -0.178 63.012 63.200 -0.017 0.000 0.774 123 S HN 0.260 nan 8.310 nan 0.000 0.501 124 I N 0.610 121.189 120.570 0.015 0.000 2.277 124 I HA -0.093 4.077 4.170 0.000 0.000 0.243 124 I C 2.523 178.649 176.117 0.014 0.000 1.094 124 I CA 0.942 62.254 61.300 0.020 0.000 1.393 124 I CB -0.207 37.810 38.000 0.029 0.000 1.078 124 I HN 0.157 nan 8.210 nan 0.000 0.417 125 E N 1.303 121.511 120.200 0.013 0.000 2.038 125 E HA -0.261 4.089 4.350 0.000 0.000 0.195 125 E C 2.112 178.715 176.600 0.006 0.000 1.000 125 E CA 1.545 57.950 56.400 0.009 0.000 0.803 125 E CB -0.017 29.689 29.700 0.009 0.000 0.750 125 E HN 0.171 nan 8.360 nan 0.000 0.448 126 K N -0.276 120.126 120.400 0.003 0.000 2.127 126 K HA -0.193 4.127 4.320 0.000 0.000 0.208 126 K C 1.994 178.595 176.600 0.001 0.000 1.047 126 K CA 1.384 57.670 56.287 -0.000 0.000 0.927 126 K CB -0.194 32.303 32.500 -0.005 0.000 0.716 126 K HN 0.179 nan 8.250 nan 0.000 0.450 127 L N 0.074 121.299 121.223 0.003 0.000 2.313 127 L HA -0.106 4.234 4.340 0.000 0.000 0.214 127 L C 2.273 179.146 176.870 0.005 0.000 1.119 127 L CA 0.480 55.322 54.840 0.005 0.000 0.809 127 L CB -0.254 41.811 42.059 0.009 0.000 0.933 127 L HN 0.163 nan 8.230 nan 0.000 0.449 128 E N 1.189 121.392 120.200 0.005 0.000 2.086 128 E HA -0.276 4.074 4.350 0.000 0.000 0.200 128 E C 1.394 177.997 176.600 0.003 0.000 1.012 128 E CA 2.290 58.693 56.400 0.005 0.000 0.812 128 E CB -0.014 29.689 29.700 0.005 0.000 0.743 128 E HN 0.472 nan 8.360 nan 0.000 0.453 129 D N -0.374 120.028 120.400 0.002 0.000 2.165 129 D HA 0.007 4.647 4.640 0.000 0.000 0.213 129 D C 1.983 178.284 176.300 0.001 0.000 0.983 129 D CA 1.703 55.704 54.000 0.002 0.000 0.881 129 D CB -0.337 40.463 40.800 0.001 0.000 1.028 129 D HN 0.256 nan 8.370 nan 0.000 0.457 130 L N -0.208 121.015 121.223 0.001 0.000 1.950 130 L HA -0.110 4.230 4.340 0.000 0.000 0.233 130 L C 0.736 177.607 176.870 0.002 0.000 1.090 130 L CA 1.275 56.116 54.840 0.001 0.000 0.809 130 L CB -0.875 41.184 42.059 -0.000 0.000 0.905 130 L HN 0.033 nan 8.230 nan 0.000 0.439 131 D N -1.270 119.132 120.400 0.003 0.000 2.469 131 D HA 0.357 4.997 4.640 0.000 0.000 0.251 131 D C 0.495 176.799 176.300 0.006 0.000 1.173 131 D CA -0.467 53.536 54.000 0.005 0.000 0.882 131 D CB 1.415 42.218 40.800 0.006 0.000 1.129 131 D HN 0.110 nan 8.370 nan 0.000 0.549 132 L N 3.058 124.284 121.223 0.005 0.000 2.046 132 L HA -0.114 4.226 4.340 0.000 0.000 0.208 132 L C 2.462 179.336 176.870 0.006 0.000 1.077 132 L CA 0.980 55.823 54.840 0.005 0.000 0.747 132 L CB -0.430 41.631 42.059 0.003 0.000 0.896 132 L HN 0.397 nan 8.230 nan 0.000 0.432 133 V N -1.227 118.691 119.914 0.006 0.000 2.287 133 V HA -0.315 3.805 4.120 0.000 0.000 0.248 133 V C 2.542 178.642 176.094 0.010 0.000 1.053 133 V CA 2.122 64.425 62.300 0.005 0.000 1.027 133 V CB -0.551 31.275 31.823 0.005 0.000 0.646 133 V HN 0.411 nan 8.190 nan 0.000 0.447 134 S N -1.273 114.436 115.700 0.015 0.000 2.423 134 S HA -0.231 4.239 4.470 0.000 0.000 0.231 134 S C 1.937 176.554 174.600 0.029 0.000 1.014 134 S CA 1.396 59.611 58.200 0.025 0.000 0.965 134 S CB -0.254 62.959 63.200 0.022 0.000 0.785 134 S HN 0.662 nan 8.310 nan 0.000 0.495 135 Q N 1.154 120.966 119.800 0.020 0.000 2.030 135 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 135 Q C 1.829 177.843 176.000 0.023 0.000 0.986 135 Q CA 2.037 57.853 55.803 0.021 0.000 0.843 135 Q CB -0.347 28.399 28.738 0.014 0.000 0.904 135 Q HN 0.486 nan 8.270 nan 0.000 0.420 136 D N -0.159 120.248 120.400 0.011 0.000 2.149 136 D HA -0.222 4.418 4.640 0.000 0.000 0.194 136 D C 1.936 178.228 176.300 -0.015 0.000 1.001 136 D CA 1.250 55.248 54.000 -0.002 0.000 0.849 136 D CB -0.243 40.551 40.800 -0.010 0.000 0.939 136 D HN 0.239 nan 8.370 nan 0.000 0.449 137 L N 0.030 121.252 121.223 -0.001 0.000 1.941 137 L HA -0.192 4.148 4.340 0.000 0.000 0.224 137 L C 2.252 179.174 176.870 0.086 0.000 1.081 137 L CA 1.823 56.661 54.840 -0.003 0.000 0.784 137 L CB -1.109 40.999 42.059 0.081 0.000 0.894 137 L HN 0.188 nan 8.230 nan 0.000 0.436 138 L N -0.829 120.500 121.223 0.176 0.000 2.127 138 L HA -0.220 4.120 4.340 0.000 0.000 0.211 138 L C 2.401 179.349 176.870 0.129 0.000 1.089 138 L CA 1.465 56.430 54.840 0.208 0.000 0.757 138 L CB -0.609 41.516 42.059 0.109 0.000 0.899 138 L HN 0.312 nan 8.230 nan 0.000 0.434 139 I N -0.712 119.896 120.570 0.063 0.000 2.163 139 I HA -0.366 3.804 4.170 0.000 0.000 0.243 139 I C 2.669 178.801 176.117 0.026 0.000 1.085 139 I CA 1.303 62.628 61.300 0.041 0.000 1.347 139 I CB -0.543 37.468 38.000 0.019 0.000 1.044 139 I HN 0.283 nan 8.210 nan 0.000 0.408 140 A N 0.221 123.018 122.820 -0.038 0.000 1.865 140 A HA -0.287 4.034 4.320 0.000 0.000 0.217 140 A C 2.061 179.604 177.584 -0.068 0.000 1.191 140 A CA 1.997 53.978 52.037 -0.094 0.000 0.623 140 A CB -1.266 17.607 19.000 -0.212 0.000 0.826 140 A HN 0.459 nan 8.150 nan 0.000 0.444 141 H N -0.542 118.425 119.070 -0.172 0.000 2.289 141 H HA -0.089 4.467 4.556 0.000 0.000 0.296 141 H C 2.519 177.910 175.328 0.105 0.000 1.091 141 H CA 1.683 57.582 56.048 -0.248 0.000 1.274 141 H CB -0.125 29.411 29.762 -0.378 0.000 1.364 141 H HN 0.549 nan 8.280 nan 0.000 0.490 142 A N 0.568 123.525 122.820 0.228 0.000 1.892 142 A HA -0.212 4.108 4.320 0.000 0.000 0.218 142 A C 2.703 180.388 177.584 0.168 0.000 1.188 142 A CA 1.830 53.985 52.037 0.197 0.000 0.631 142 A CB -1.427 17.652 19.000 0.132 0.000 0.822 142 A HN 0.555 nan 8.150 nan 0.000 0.447 143 G N -0.984 107.888 108.800 0.119 0.000 2.440 143 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 143 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 143 G C 1.510 176.472 174.900 0.104 0.000 1.154 143 G CA 1.412 46.561 45.100 0.081 0.000 0.767 143 G HN 0.541 nan 8.290 nan 0.000 0.552 144 E N -0.159 120.144 120.200 0.172 0.000 2.170 144 E HA 0.150 4.500 4.350 0.000 0.000 0.191 144 E C 2.586 179.312 176.600 0.211 0.000 0.981 144 E CA 0.173 56.680 56.400 0.179 0.000 0.830 144 E CB -0.202 29.653 29.700 0.259 0.000 0.775 144 E HN 0.431 nan 8.360 nan 0.000 0.470 145 L N 0.152 121.565 121.223 0.317 0.000 2.027 145 L HA -0.134 4.206 4.340 0.000 0.000 0.206 145 L C 2.315 179.360 176.870 0.291 0.000 1.074 145 L CA 1.429 56.510 54.840 0.401 0.000 0.745 145 L CB -0.287 42.067 42.059 0.491 0.000 0.898 145 L HN 0.129 nan 8.230 nan 0.000 0.433 146 E N 0.007 120.334 120.200 0.211 0.000 2.058 146 E HA -0.286 4.064 4.350 0.000 0.000 0.194 146 E C 2.140 178.768 176.600 0.047 0.000 0.997 146 E CA 1.389 57.869 56.400 0.133 0.000 0.801 146 E CB 0.008 29.767 29.700 0.098 0.000 0.746 146 E HN 0.243 nan 8.360 nan 0.000 0.450 147 K N 0.131 120.532 120.400 0.003 0.000 2.034 147 K HA -0.244 4.076 4.320 0.000 0.000 0.214 147 K C 1.995 178.416 176.600 -0.299 0.000 1.051 147 K CA 1.756 57.963 56.287 -0.133 0.000 0.931 147 K CB -0.333 32.065 32.500 -0.170 0.000 0.715 147 K HN 0.081 nan 8.250 nan 0.000 0.446 148 F N 2.036 121.772 119.950 -0.356 0.000 2.126 148 F HA -0.238 4.289 4.527 0.000 0.000 0.299 148 F C 2.510 178.108 175.800 -0.337 0.000 1.096 148 F CA 2.128 59.918 58.000 -0.351 0.000 1.255 148 F CB -0.464 38.365 39.000 -0.285 0.000 0.997 148 F HN 0.256 nan 8.300 nan 0.000 0.479 149 Q N -1.020 118.520 119.800 -0.433 0.000 2.170 149 Q HA -0.290 4.050 4.340 0.000 0.000 0.203 149 Q C 2.164 178.042 176.000 -0.204 0.000 0.976 149 Q CA 2.016 57.587 55.803 -0.387 0.000 0.858 149 Q CB -0.773 27.914 28.738 -0.085 0.000 0.907 149 Q HN 0.640 nan 8.270 nan 0.000 0.433 150 W N 0.161 121.300 121.300 -0.268 0.000 2.402 150 W HA -0.089 4.571 4.660 0.000 0.000 0.286 150 W C 1.132 177.591 176.519 -0.100 0.000 1.221 150 W CA 1.104 58.344 57.345 -0.175 0.000 1.257 150 W CB -0.448 28.910 29.460 -0.171 0.000 1.120 150 W HN 0.155 nan 8.180 nan 0.000 0.551 151 F N -0.549 119.045 119.950 -0.594 0.000 2.102 151 F HA -0.266 4.261 4.527 0.000 0.000 0.298 151 F C 2.555 177.963 175.800 -0.654 0.000 1.105 151 F CA 1.267 58.780 58.000 -0.811 0.000 1.239 151 F CB -1.007 37.657 39.000 -0.560 0.000 0.991 151 F HN -0.177 nan 8.300 nan 0.000 0.474 152 V N 0.551 120.205 119.914 -0.433 0.000 2.427 152 V HA -0.236 3.884 4.120 0.000 0.000 0.248 152 V C 2.205 178.217 176.094 -0.136 0.000 1.051 152 V CA 1.721 63.861 62.300 -0.266 0.000 1.048 152 V CB -0.392 31.190 31.823 -0.401 0.000 0.666 152 V HN 0.233 nan 8.190 nan 0.000 0.456 153 R N 0.318 120.705 120.500 -0.188 0.000 2.066 153 R HA 0.001 4.341 4.340 0.000 0.000 0.232 153 R C 2.459 178.686 176.300 -0.122 0.000 1.131 153 R CA 1.479 57.525 56.100 -0.089 0.000 0.955 153 R CB -0.770 29.524 30.300 -0.009 0.000 0.851 153 R HN 0.606 nan 8.270 nan 0.000 0.432 154 A N 0.209 122.835 122.820 -0.324 0.000 2.139 154 A HA -0.209 4.111 4.320 0.000 0.000 0.221 154 A C 1.352 178.782 177.584 -0.257 0.000 1.159 154 A CA 1.451 53.284 52.037 -0.340 0.000 0.662 154 A CB -0.728 17.860 19.000 -0.686 0.000 0.796 154 A HN 0.418 nan 8.150 nan 0.000 0.463 155 H N -0.789 118.165 119.070 -0.193 0.000 2.559 155 H HA 0.117 4.673 4.556 0.000 0.000 0.273 155 H C 0.361 175.645 175.328 -0.074 0.000 1.000 155 H CA 1.148 57.117 56.048 -0.132 0.000 1.195 155 H CB 0.116 29.802 29.762 -0.128 0.000 1.368 155 H HN 0.440 nan 8.280 nan 0.000 0.592 156 L N -0.237 121.011 121.223 0.042 0.000 2.435 156 L HA 0.440 4.780 4.340 0.000 0.000 0.259 156 L C -1.248 175.633 176.870 0.019 0.000 1.563 156 L CA -0.670 54.189 54.840 0.032 0.000 0.789 156 L CB 0.078 42.159 42.059 0.036 0.000 0.989 156 L HN 0.147 nan 8.230 nan 0.000 0.522 157 E N -0.962 119.244 120.200 0.011 0.000 2.381 157 E HA 0.568 4.919 4.350 0.000 0.000 0.286 157 E C -0.846 175.766 176.600 0.021 0.000 0.960 157 E CA -0.519 55.893 56.400 0.021 0.000 0.793 157 E CB 2.086 31.807 29.700 0.034 0.000 1.225 157 E HN 0.056 nan 8.360 nan 0.000 0.420 158 S N 2.134 117.848 115.700 0.023 0.000 3.386 158 S HA 0.479 4.949 4.470 0.000 0.000 0.181 158 S C 1.674 176.291 174.600 0.027 0.000 0.763 158 S CA 0.770 58.984 58.200 0.023 0.000 0.847 158 S CB -0.688 62.522 63.200 0.017 0.000 0.980 158 S HN 0.709 nan 8.310 nan 0.000 0.676 159 A N 0.711 123.545 122.820 0.022 0.000 1.849 159 A HA 0.145 4.465 4.320 0.000 0.000 0.216 159 A C 1.708 179.308 177.584 0.027 0.000 1.225 159 A CA 2.171 54.221 52.037 0.022 0.000 0.653 159 A CB -1.465 17.546 19.000 0.018 0.000 0.844 159 A HN 1.128 nan 8.150 nan 0.000 0.453 160 G N -1.950 106.867 108.800 0.028 0.000 4.530 160 G HA2 0.486 4.446 3.960 0.000 0.000 0.284 160 G HA3 0.486 4.446 3.960 0.000 0.000 0.284 160 G C 0.680 175.602 174.900 0.036 0.000 1.008 160 G CA 0.638 45.758 45.100 0.034 0.000 0.770 160 G HN 1.034 nan 8.290 nan 0.000 0.424 161 G N 0.000 108.819 108.800 0.032 0.000 5.446 161 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 161 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 161 G CA 0.000 45.118 45.100 0.029 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925