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 1rtx_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLYEKLGGT TAVDLAVDKF YERVLQDDRI KHFFADVDMA KQRAHQKAFL DATA SEQUENCE TYAFGGTDKY DGRYMREAHK ELVENHGLNG EHFDAVAEDL LATLKEMGVP DATA SEQUENCE EDLIAEVAAV AGAPAHKRDV LNQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.629 174.600 0.048 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 T N 1.340 115.929 114.554 0.058 0.000 3.440 3 T HA 0.436 4.828 4.350 0.070 0.000 0.308 3 T C 1.377 176.121 174.700 0.074 0.000 1.249 3 T CA -0.235 61.907 62.100 0.068 0.000 0.903 3 T CB -0.137 68.769 68.868 0.063 0.000 2.240 3 T HN 0.285 nan 8.240 nan 0.000 0.546 4 L N -0.116 121.149 121.223 0.071 0.000 2.005 4 L HA 0.032 4.415 4.340 0.070 0.000 0.207 4 L C 2.329 179.198 176.870 -0.002 0.000 1.072 4 L CA 1.685 56.527 54.840 0.004 0.000 0.744 4 L CB -1.023 41.044 42.059 0.013 0.000 0.895 4 L HN 0.636 nan 8.230 nan 0.000 0.433 5 Y N 1.057 121.324 120.300 -0.054 0.000 2.102 5 Y HA -0.364 4.228 4.550 0.071 0.000 0.280 5 Y C 2.528 178.400 175.900 -0.047 0.000 1.178 5 Y CA 2.542 60.613 58.100 -0.049 0.000 1.146 5 Y CB -0.268 38.175 38.460 -0.027 0.000 0.968 5 Y HN 0.573 nan 8.280 nan 0.000 0.504 6 E N -0.358 119.868 120.200 0.045 0.000 2.216 6 E HA -0.125 4.267 4.350 0.070 0.000 0.192 6 E C 1.913 178.474 176.600 -0.065 0.000 0.988 6 E CA 1.009 57.383 56.400 -0.045 0.000 0.834 6 E CB -0.251 29.489 29.700 0.067 0.000 0.772 6 E HN 0.448 nan 8.360 nan 0.000 0.479 7 K N 0.514 120.890 120.400 -0.039 0.000 2.103 7 K HA 0.030 4.393 4.320 0.070 0.000 0.204 7 K C 1.991 178.542 176.600 -0.081 0.000 1.052 7 K CA 1.042 57.317 56.287 -0.020 0.000 0.945 7 K CB 0.078 32.608 32.500 0.051 0.000 0.722 7 K HN 0.180 nan 8.250 nan 0.000 0.443 8 L N -0.943 120.172 121.223 -0.179 0.000 2.477 8 L HA 0.153 4.535 4.340 0.070 0.000 0.220 8 L C 0.753 177.521 176.870 -0.171 0.000 1.106 8 L CA 0.287 55.005 54.840 -0.203 0.000 0.851 8 L CB 0.380 42.264 42.059 -0.290 0.000 0.994 8 L HN 0.442 nan 8.230 nan 0.000 0.462 9 G N 0.116 108.785 108.800 -0.218 0.000 2.215 9 G HA2 0.108 4.110 3.960 0.070 0.000 0.198 9 G HA3 0.108 4.110 3.960 0.070 0.000 0.198 9 G C 0.404 175.095 174.900 -0.347 0.000 1.047 9 G CA -0.094 44.863 45.100 -0.237 0.000 0.747 9 G HN 0.759 nan 8.290 nan 0.000 0.495 10 G N -1.904 106.532 108.800 -0.606 0.000 2.498 10 G HA2 0.255 4.258 3.960 0.070 0.000 0.651 10 G HA3 0.255 4.258 3.960 0.070 0.000 0.651 10 G C 0.826 175.528 174.900 -0.330 0.000 1.284 10 G CA 0.499 45.079 45.100 -0.867 0.000 0.950 10 G HN 1.208 nan 8.290 nan 0.000 0.511 11 T N 0.241 114.791 114.554 -0.006 0.000 2.635 11 T HA -0.169 4.223 4.350 0.070 0.000 0.267 11 T C 2.630 177.355 174.700 0.042 0.000 1.040 11 T CA 2.910 65.104 62.100 0.157 0.000 1.156 11 T CB -0.621 68.367 68.868 0.199 0.000 0.863 11 T HN 0.760 nan 8.240 nan 0.000 0.430 12 T N 1.607 116.163 114.554 0.003 0.000 2.777 12 T HA 0.040 4.432 4.350 0.070 0.000 0.266 12 T C 2.381 177.067 174.700 -0.024 0.000 1.040 12 T CA 1.125 63.221 62.100 -0.007 0.000 1.141 12 T CB -0.530 68.330 68.868 -0.012 0.000 0.868 12 T HN 0.434 nan 8.240 nan 0.000 0.444 13 A N 0.857 123.644 122.820 -0.055 0.000 1.933 13 A HA -0.040 4.323 4.320 0.070 0.000 0.218 13 A C 2.552 180.095 177.584 -0.069 0.000 1.175 13 A CA 1.277 53.272 52.037 -0.069 0.000 0.628 13 A CB -0.942 17.993 19.000 -0.107 0.000 0.814 13 A HN 0.357 nan 8.150 nan 0.000 0.444 14 V N 0.478 120.353 119.914 -0.065 0.000 2.358 14 V HA -0.244 3.919 4.120 0.070 0.000 0.246 14 V C 2.357 178.445 176.094 -0.011 0.000 1.047 14 V CA 2.451 64.721 62.300 -0.050 0.000 1.035 14 V CB -0.772 31.048 31.823 -0.005 0.000 0.658 14 V HN 0.733 nan 8.190 nan 0.000 0.452 15 D N -0.102 120.300 120.400 0.004 0.000 2.117 15 D HA -0.193 4.490 4.640 0.070 0.000 0.197 15 D C 1.990 178.299 176.300 0.015 0.000 0.987 15 D CA 1.386 55.392 54.000 0.010 0.000 0.829 15 D CB -0.148 40.657 40.800 0.008 0.000 0.961 15 D HN 0.285 nan 8.370 nan 0.000 0.460 16 L N 0.499 121.727 121.223 0.008 0.000 1.989 16 L HA -0.074 4.308 4.340 0.070 0.000 0.211 16 L C 2.213 179.105 176.870 0.036 0.000 1.071 16 L CA 2.427 57.277 54.840 0.017 0.000 0.749 16 L CB -1.092 40.969 42.059 0.004 0.000 0.890 16 L HN 0.086 nan 8.230 nan 0.000 0.431 17 A N -1.033 121.799 122.820 0.020 0.000 1.877 17 A HA -0.152 4.211 4.320 0.070 0.000 0.216 17 A C 2.255 179.914 177.584 0.126 0.000 1.186 17 A CA 2.158 54.222 52.037 0.045 0.000 0.620 17 A CB -1.214 17.772 19.000 -0.024 0.000 0.822 17 A HN 0.340 nan 8.150 nan 0.000 0.443 18 V N 0.663 120.644 119.914 0.111 0.000 2.295 18 V HA -0.248 3.914 4.120 0.070 0.000 0.246 18 V C 2.205 178.390 176.094 0.151 0.000 1.049 18 V CA 2.339 64.732 62.300 0.155 0.000 1.024 18 V CB -0.855 31.018 31.823 0.083 0.000 0.648 18 V HN 0.498 nan 8.190 nan 0.000 0.447 19 D N -0.282 120.177 120.400 0.099 0.000 2.117 19 D HA -0.124 4.558 4.640 0.070 0.000 0.197 19 D C 2.288 178.692 176.300 0.173 0.000 0.987 19 D CA 0.946 55.017 54.000 0.118 0.000 0.829 19 D CB -0.241 40.599 40.800 0.067 0.000 0.961 19 D HN 0.237 nan 8.370 nan 0.000 0.460 20 K N 0.256 120.741 120.400 0.141 0.000 2.057 20 K HA -0.108 4.254 4.320 0.070 0.000 0.207 20 K C 2.037 178.750 176.600 0.187 0.000 1.049 20 K CA 0.331 56.696 56.287 0.130 0.000 0.931 20 K CB -0.691 31.866 32.500 0.097 0.000 0.714 20 K HN 0.162 nan 8.250 nan 0.000 0.440 21 F N 1.155 121.123 119.950 0.029 0.000 2.102 21 F HA -0.246 4.325 4.527 0.074 0.000 0.298 21 F C 2.333 178.120 175.800 -0.020 0.000 1.105 21 F CA 1.086 59.083 58.000 -0.005 0.000 1.239 21 F CB -1.133 37.871 39.000 0.006 0.000 0.991 21 F HN 0.102 nan 8.300 nan 0.000 0.474 22 Y N 1.153 121.377 120.300 -0.125 0.000 2.165 22 Y HA -0.239 4.353 4.550 0.070 0.000 0.286 22 Y C 2.574 178.361 175.900 -0.188 0.000 1.155 22 Y CA 2.454 60.390 58.100 -0.272 0.000 1.164 22 Y CB -0.824 37.523 38.460 -0.188 0.000 0.978 22 Y HN 0.338 nan 8.280 nan 0.000 0.513 23 E N 0.033 120.159 120.200 -0.124 0.000 2.051 23 E HA -0.307 4.085 4.350 0.070 0.000 0.192 23 E C 2.438 178.927 176.600 -0.186 0.000 0.991 23 E CA 1.384 57.670 56.400 -0.190 0.000 0.799 23 E CB -0.253 29.439 29.700 -0.014 0.000 0.748 23 E HN 0.473 nan 8.360 nan 0.000 0.449 24 R N 0.101 120.555 120.500 -0.078 0.000 2.081 24 R HA -0.118 4.264 4.340 0.070 0.000 0.235 24 R C 2.222 178.463 176.300 -0.099 0.000 1.131 24 R CA 1.583 57.657 56.100 -0.042 0.000 0.960 24 R CB -0.441 29.889 30.300 0.050 0.000 0.856 24 R HN 0.092 nan 8.270 nan 0.000 0.436 25 V N 0.919 120.725 119.914 -0.181 0.000 2.427 25 V HA -0.182 3.980 4.120 0.070 0.000 0.248 25 V C 2.163 178.090 176.094 -0.278 0.000 1.051 25 V CA 1.521 63.678 62.300 -0.238 0.000 1.048 25 V CB -0.502 31.061 31.823 -0.433 0.000 0.666 25 V HN 0.350 nan 8.190 nan 0.000 0.456 26 L N -0.031 120.940 121.223 -0.419 0.000 2.131 26 L HA -0.158 4.224 4.340 0.070 0.000 0.210 26 L C 2.148 178.893 176.870 -0.208 0.000 1.092 26 L CA 1.899 56.497 54.840 -0.403 0.000 0.759 26 L CB -0.505 41.171 42.059 -0.638 0.000 0.903 26 L HN 0.366 nan 8.230 nan 0.000 0.435 27 Q N -1.444 118.260 119.800 -0.161 0.000 2.319 27 Q HA 0.043 4.425 4.340 0.070 0.000 0.202 27 Q C -0.228 175.746 176.000 -0.043 0.000 0.896 27 Q CA -0.115 55.636 55.803 -0.086 0.000 0.942 27 Q CB 0.379 29.073 28.738 -0.074 0.000 1.083 27 Q HN 0.337 nan 8.270 nan 0.000 0.510 28 D N 1.039 121.416 120.400 -0.038 0.000 2.428 28 D HA 0.020 4.703 4.640 0.070 0.000 0.221 28 D C 0.135 176.459 176.300 0.039 0.000 1.123 28 D CA -0.148 53.857 54.000 0.008 0.000 0.869 28 D CB 0.807 41.616 40.800 0.015 0.000 1.032 28 D HN -0.030 nan 8.370 nan 0.000 0.506 29 D N 2.878 123.305 120.400 0.046 0.000 2.309 29 D HA -0.106 4.576 4.640 0.070 0.000 0.212 29 D C 1.629 177.999 176.300 0.117 0.000 0.968 29 D CA 0.531 54.570 54.000 0.066 0.000 0.882 29 D CB 0.332 41.160 40.800 0.047 0.000 0.918 29 D HN 0.482 nan 8.370 nan 0.000 0.503 30 R N 0.167 120.748 120.500 0.136 0.000 2.148 30 R HA -0.024 4.358 4.340 0.070 0.000 0.227 30 R C 2.019 178.491 176.300 0.287 0.000 1.103 30 R CA 0.964 57.195 56.100 0.218 0.000 0.983 30 R CB 0.049 30.472 30.300 0.205 0.000 0.874 30 R HN 0.358 nan 8.270 nan 0.000 0.451 31 I N -3.405 117.287 120.570 0.204 0.000 4.620 31 I HA 0.115 4.327 4.170 0.070 0.000 0.347 31 I C 1.222 177.435 176.117 0.161 0.000 1.302 31 I CA -0.433 61.014 61.300 0.246 0.000 1.277 31 I CB 0.435 38.591 38.000 0.259 0.000 1.566 31 I HN -0.167 nan 8.210 nan 0.000 0.547 32 K N 1.986 122.449 120.400 0.106 0.000 2.209 32 K HA -0.198 4.164 4.320 0.070 0.000 0.204 32 K C 1.919 178.594 176.600 0.124 0.000 1.048 32 K CA 2.188 58.550 56.287 0.126 0.000 0.940 32 K CB -0.960 31.561 32.500 0.035 0.000 0.729 32 K HN 0.686 nan 8.250 nan 0.000 0.451 33 H N -0.490 118.556 119.070 -0.039 0.000 2.521 33 H HA -0.005 4.593 4.556 0.071 0.000 0.286 33 H C 1.133 176.328 175.328 -0.222 0.000 1.034 33 H CA 0.973 56.931 56.048 -0.151 0.000 1.278 33 H CB -0.472 29.131 29.762 -0.265 0.000 1.386 33 H HN 0.177 nan 8.280 nan 0.000 0.567 34 F N -0.248 119.353 119.950 -0.581 0.000 2.451 34 F HA 0.041 4.608 4.527 0.066 0.000 0.299 34 F C 0.813 176.124 175.800 -0.814 0.000 1.101 34 F CA 0.632 58.144 58.000 -0.812 0.000 1.436 34 F CB -0.229 38.178 39.000 -0.988 0.000 1.074 34 F HN 0.183 nan 8.300 nan 0.000 0.553 35 F N -1.367 118.521 119.950 -0.103 0.000 2.653 35 F HA 0.353 4.916 4.527 0.060 0.000 0.304 35 F C 1.960 177.750 175.800 -0.016 0.000 1.092 35 F CA 0.128 58.081 58.000 -0.078 0.000 1.279 35 F CB -0.675 38.274 39.000 -0.085 0.000 1.044 35 F HN -0.091 nan 8.300 nan 0.000 0.564 36 A N 0.486 123.393 122.820 0.145 0.000 1.972 36 A HA -0.200 4.162 4.320 0.070 0.000 0.219 36 A C 1.801 179.452 177.584 0.111 0.000 1.169 36 A CA 2.013 54.126 52.037 0.128 0.000 0.635 36 A CB -0.588 18.481 19.000 0.115 0.000 0.810 36 A HN 0.412 nan 8.150 nan 0.000 0.446 37 D N -1.204 119.269 120.400 0.121 0.000 2.358 37 D HA 0.213 4.895 4.640 0.070 0.000 0.224 37 D C 0.080 176.428 176.300 0.080 0.000 1.123 37 D CA -0.013 54.043 54.000 0.094 0.000 0.833 37 D CB -0.073 40.791 40.800 0.106 0.000 0.946 37 D HN 0.153 nan 8.370 nan 0.000 0.505 38 V N 1.231 121.203 119.914 0.097 0.000 2.914 38 V HA 0.296 4.459 4.120 0.070 0.000 0.314 38 V C -1.010 175.146 176.094 0.103 0.000 1.084 38 V CA -0.865 61.493 62.300 0.098 0.000 0.963 38 V CB 2.266 34.156 31.823 0.111 0.000 1.025 38 V HN 0.160 nan 8.190 nan 0.000 0.432 39 D N 4.223 124.673 120.400 0.084 0.000 2.398 39 D HA 0.116 4.799 4.640 0.070 0.000 0.247 39 D C 1.015 177.364 176.300 0.082 0.000 1.227 39 D CA -0.420 53.623 54.000 0.071 0.000 0.980 39 D CB 0.496 41.326 40.800 0.049 0.000 1.106 39 D HN 0.296 nan 8.370 nan 0.000 0.493 40 M N 0.092 119.735 119.600 0.072 0.000 2.229 40 M HA -0.029 4.494 4.480 0.070 0.000 0.264 40 M C 2.033 178.343 176.300 0.018 0.000 1.063 40 M CA 1.467 56.825 55.300 0.096 0.000 1.114 40 M CB -1.613 31.052 32.600 0.110 0.000 1.387 40 M HN 0.675 nan 8.290 nan 0.000 0.420 41 A N 0.208 123.023 122.820 -0.009 0.000 1.898 41 A HA -0.136 4.226 4.320 0.070 0.000 0.216 41 A C 2.359 179.932 177.584 -0.020 0.000 1.181 41 A CA 1.355 53.363 52.037 -0.050 0.000 0.620 41 A CB -0.398 18.588 19.000 -0.023 0.000 0.819 41 A HN 0.320 nan 8.150 nan 0.000 0.442 42 K N -0.595 119.828 120.400 0.038 0.000 2.155 42 K HA -0.138 4.225 4.320 0.070 0.000 0.203 42 K C 2.249 178.925 176.600 0.126 0.000 1.052 42 K CA 1.375 57.713 56.287 0.084 0.000 0.948 42 K CB -0.221 32.338 32.500 0.100 0.000 0.728 42 K HN 0.735 nan 8.250 nan 0.000 0.448 43 Q N 0.991 120.861 119.800 0.116 0.000 2.096 43 Q HA -0.189 4.193 4.340 0.070 0.000 0.204 43 Q C 2.200 178.217 176.000 0.028 0.000 0.982 43 Q CA 1.500 57.337 55.803 0.056 0.000 0.850 43 Q CB 0.007 28.736 28.738 -0.015 0.000 0.901 43 Q HN 0.151 nan 8.270 nan 0.000 0.422 44 R N -0.457 120.004 120.500 -0.066 0.000 2.092 44 R HA -0.093 4.289 4.340 0.070 0.000 0.231 44 R C 2.124 178.375 176.300 -0.081 0.000 1.119 44 R CA 1.094 57.049 56.100 -0.242 0.000 0.970 44 R CB -0.310 29.587 30.300 -0.673 0.000 0.864 44 R HN 0.328 nan 8.270 nan 0.000 0.440 45 A N 0.908 123.717 122.820 -0.019 0.000 1.940 45 A HA -0.239 4.124 4.320 0.070 0.000 0.219 45 A C 2.129 179.771 177.584 0.096 0.000 1.176 45 A CA 1.654 53.719 52.037 0.046 0.000 0.631 45 A CB -0.982 18.060 19.000 0.070 0.000 0.814 45 A HN 0.557 nan 8.150 nan 0.000 0.446 46 H N -0.777 118.332 119.070 0.065 0.000 2.326 46 H HA -0.123 4.469 4.556 0.060 0.000 0.301 46 H C 2.112 177.486 175.328 0.077 0.000 1.081 46 H CA 2.102 58.218 56.048 0.114 0.000 1.334 46 H CB -0.032 29.866 29.762 0.228 0.000 1.385 46 H HN 0.411 nan 8.280 nan 0.000 0.504 47 Q N 0.980 120.767 119.800 -0.022 0.000 2.181 47 Q HA -0.114 4.268 4.340 0.070 0.000 0.205 47 Q C 2.422 178.482 176.000 0.101 0.000 0.980 47 Q CA 1.434 57.099 55.803 -0.229 0.000 0.862 47 Q CB -0.184 28.212 28.738 -0.570 0.000 0.905 47 Q HN 0.421 nan 8.270 nan 0.000 0.429 48 K N -0.485 119.962 120.400 0.078 0.000 2.025 48 K HA -0.097 4.265 4.320 0.070 0.000 0.207 48 K C 1.884 178.572 176.600 0.146 0.000 1.049 48 K CA 1.179 57.544 56.287 0.130 0.000 0.933 48 K CB -0.181 32.370 32.500 0.085 0.000 0.714 48 K HN 0.190 nan 8.250 nan 0.000 0.438 49 A N 0.696 123.554 122.820 0.064 0.000 1.877 49 A HA -0.180 4.182 4.320 0.070 0.000 0.216 49 A C 2.062 179.553 177.584 -0.155 0.000 1.186 49 A CA 1.486 53.509 52.037 -0.024 0.000 0.620 49 A CB -0.938 18.006 19.000 -0.094 0.000 0.822 49 A HN 0.524 nan 8.150 nan 0.000 0.443 50 F N -0.054 119.739 119.950 -0.261 0.000 2.095 50 F HA -0.189 4.376 4.527 0.065 0.000 0.298 50 F C 2.043 177.921 175.800 0.129 0.000 1.104 50 F CA 1.825 59.768 58.000 -0.094 0.000 1.232 50 F CB -0.113 38.923 39.000 0.061 0.000 0.987 50 F HN 0.232 nan 8.300 nan 0.000 0.475 51 L N -0.407 121.163 121.223 0.579 0.000 2.017 51 L HA -0.240 4.142 4.340 0.070 0.000 0.208 51 L C 2.335 179.442 176.870 0.395 0.000 1.073 51 L CA 2.014 57.145 54.840 0.485 0.000 0.745 51 L CB -0.679 41.620 42.059 0.401 0.000 0.894 51 L HN 0.152 nan 8.230 nan 0.000 0.432 52 T N -1.406 113.317 114.554 0.281 0.000 2.684 52 T HA -0.290 4.102 4.350 0.070 0.000 0.267 52 T C 1.544 176.403 174.700 0.266 0.000 1.036 52 T CA 1.871 64.131 62.100 0.267 0.000 1.148 52 T CB -0.505 68.550 68.868 0.312 0.000 0.863 52 T HN 0.448 nan 8.240 nan 0.000 0.436 53 Y N 1.870 122.198 120.300 0.047 0.000 2.097 53 Y HA -0.111 4.480 4.550 0.069 0.000 0.282 53 Y C 2.577 178.434 175.900 -0.072 0.000 1.152 53 Y CA 1.298 59.357 58.100 -0.068 0.000 1.136 53 Y CB -0.575 37.615 38.460 -0.450 0.000 0.975 53 Y HN 0.185 nan 8.280 nan 0.000 0.498 54 A N -0.605 122.305 122.820 0.151 0.000 1.972 54 A HA -0.184 4.178 4.320 0.070 0.000 0.219 54 A C 1.939 179.469 177.584 -0.090 0.000 1.169 54 A CA 1.633 53.690 52.037 0.034 0.000 0.635 54 A CB -1.338 17.695 19.000 0.055 0.000 0.810 54 A HN 0.577 nan 8.150 nan 0.000 0.446 55 F N -1.239 118.701 119.950 -0.016 0.000 2.710 55 F HA 0.302 4.870 4.527 0.069 0.000 0.298 55 F C 1.837 177.604 175.800 -0.054 0.000 1.137 55 F CA 1.080 59.067 58.000 -0.021 0.000 1.444 55 F CB 0.487 39.492 39.000 0.009 0.000 1.111 55 F HN 0.387 nan 8.300 nan 0.000 0.580 56 G N -0.607 108.206 108.800 0.021 0.000 2.234 56 G HA2 -0.148 3.854 3.960 0.070 0.000 0.153 56 G HA3 -0.148 3.854 3.960 0.070 0.000 0.153 56 G C 0.875 175.726 174.900 -0.082 0.000 1.013 56 G CA -0.332 44.717 45.100 -0.086 0.000 0.712 56 G HN 0.497 nan 8.290 nan 0.000 0.491 57 G N 0.693 109.486 108.800 -0.011 0.000 3.471 57 G HA2 0.395 4.397 3.960 0.070 0.000 0.254 57 G HA3 0.395 4.397 3.960 0.070 0.000 0.254 57 G C 1.120 176.043 174.900 0.039 0.000 1.199 57 G CA 1.207 46.331 45.100 0.040 0.000 1.683 57 G HN 0.309 nan 8.290 nan 0.000 0.625 58 T N 0.636 115.088 114.554 -0.170 0.000 2.759 58 T HA -0.139 4.253 4.350 0.070 0.000 0.269 58 T C 2.085 176.803 174.700 0.031 0.000 1.042 58 T CA 1.458 63.425 62.100 -0.220 0.000 1.140 58 T CB -0.128 68.514 68.868 -0.377 0.000 0.864 58 T HN 0.330 nan 8.240 nan 0.000 0.455 59 D N 1.168 121.546 120.400 -0.037 0.000 2.157 59 D HA -0.122 4.560 4.640 0.070 0.000 0.191 59 D C 1.870 178.116 176.300 -0.090 0.000 1.004 59 D CA 1.399 55.371 54.000 -0.047 0.000 0.854 59 D CB -0.162 40.603 40.800 -0.059 0.000 0.936 59 D HN 0.365 nan 8.370 nan 0.000 0.446 60 K N -0.911 119.322 120.400 -0.277 0.000 2.444 60 K HA 0.022 4.384 4.320 0.070 0.000 0.193 60 K C -0.071 176.257 176.600 -0.454 0.000 1.024 60 K CA 0.048 56.072 56.287 -0.439 0.000 1.077 60 K CB 0.293 32.436 32.500 -0.596 0.000 0.833 60 K HN 0.263 nan 8.250 nan 0.000 0.517 61 Y N 0.715 121.159 120.300 0.239 0.000 2.553 61 Y HA 0.144 4.729 4.550 0.057 0.000 0.369 61 Y C -0.222 175.855 175.900 0.295 0.000 0.964 61 Y CA -1.388 56.907 58.100 0.324 0.000 1.156 61 Y CB 0.221 38.884 38.460 0.339 0.000 1.218 61 Y HN -0.050 nan 8.280 nan 0.000 0.630 62 D N 1.234 121.836 120.400 0.336 0.000 2.658 62 D HA -0.099 4.583 4.640 0.070 0.000 0.230 62 D C 1.417 177.895 176.300 0.296 0.000 1.118 62 D CA 1.276 55.436 54.000 0.266 0.000 0.848 62 D CB 1.444 42.368 40.800 0.208 0.000 1.160 62 D HN 0.780 nan 8.370 nan 0.000 0.497 63 G N 4.804 113.744 108.800 0.233 0.000 2.505 63 G HA2 -0.329 3.674 3.960 0.070 0.000 0.220 63 G HA3 -0.329 3.674 3.960 0.070 0.000 0.220 63 G C 1.633 176.632 174.900 0.166 0.000 1.145 63 G CA 0.802 46.017 45.100 0.193 0.000 0.761 63 G HN 0.583 nan 8.290 nan 0.000 0.571 64 R N -1.306 119.293 120.500 0.165 0.000 2.092 64 R HA -0.049 4.333 4.340 0.070 0.000 0.231 64 R C 2.349 178.780 176.300 0.217 0.000 1.119 64 R CA 1.203 57.395 56.100 0.152 0.000 0.970 64 R CB -0.517 29.858 30.300 0.125 0.000 0.864 64 R HN 0.463 nan 8.270 nan 0.000 0.440 65 Y N 1.165 121.533 120.300 0.113 0.000 2.242 65 Y HA -0.141 4.429 4.550 0.033 0.000 0.291 65 Y C 2.050 178.052 175.900 0.170 0.000 1.137 65 Y CA 1.219 59.395 58.100 0.126 0.000 1.181 65 Y CB -0.055 38.486 38.460 0.135 0.000 0.989 65 Y HN -0.092 nan 8.280 nan 0.000 0.527 66 M N 0.081 119.765 119.600 0.141 0.000 2.086 66 M HA -0.205 4.317 4.480 0.070 0.000 0.261 66 M C 2.216 178.622 176.300 0.176 0.000 1.067 66 M CA 1.585 56.966 55.300 0.135 0.000 1.116 66 M CB -1.211 31.481 32.600 0.153 0.000 1.348 66 M HN 0.243 nan 8.290 nan 0.000 0.407 67 R N -0.047 120.516 120.500 0.106 0.000 2.094 67 R HA -0.213 4.170 4.340 0.070 0.000 0.239 67 R C 2.209 178.560 176.300 0.086 0.000 1.137 67 R CA 1.856 58.002 56.100 0.077 0.000 0.943 67 R CB -0.467 29.869 30.300 0.060 0.000 0.850 67 R HN 0.306 nan 8.270 nan 0.000 0.433 68 E N 0.594 120.848 120.200 0.090 0.000 2.072 68 E HA -0.100 4.292 4.350 0.070 0.000 0.191 68 E C 1.734 178.343 176.600 0.015 0.000 0.985 68 E CA 1.532 57.978 56.400 0.076 0.000 0.801 68 E CB -0.164 29.613 29.700 0.128 0.000 0.750 68 E HN 0.335 nan 8.360 nan 0.000 0.452 69 A N -0.427 122.344 122.820 -0.082 0.000 1.972 69 A HA -0.159 4.203 4.320 0.070 0.000 0.219 69 A C 1.333 178.660 177.584 -0.429 0.000 1.169 69 A CA 1.799 53.653 52.037 -0.305 0.000 0.635 69 A CB -0.705 17.916 19.000 -0.632 0.000 0.810 69 A HN 0.421 nan 8.150 nan 0.000 0.446 70 H N -1.600 117.411 119.070 -0.098 0.000 2.549 70 H HA 0.205 4.812 4.556 0.085 0.000 0.279 70 H C 1.596 176.887 175.328 -0.061 0.000 1.018 70 H CA 0.562 56.546 56.048 -0.106 0.000 1.175 70 H CB 0.304 29.992 29.762 -0.123 0.000 1.485 70 H HN 0.543 nan 8.280 nan 0.000 0.543 71 K N 1.497 121.925 120.400 0.047 0.000 2.032 71 K HA -0.180 4.182 4.320 0.070 0.000 0.209 71 K C 1.357 177.992 176.600 0.060 0.000 1.048 71 K CA 1.641 57.959 56.287 0.051 0.000 0.927 71 K CB 0.174 32.700 32.500 0.043 0.000 0.712 71 K HN 0.366 nan 8.250 nan 0.000 0.441 72 E N 0.641 120.873 120.200 0.054 0.000 2.110 72 E HA -0.177 4.215 4.350 0.070 0.000 0.193 72 E C 2.092 178.806 176.600 0.190 0.000 0.988 72 E CA 1.191 57.651 56.400 0.101 0.000 0.804 72 E CB -0.093 29.663 29.700 0.093 0.000 0.745 72 E HN 0.334 nan 8.360 nan 0.000 0.458 73 L N 0.494 121.783 121.223 0.110 0.000 2.012 73 L HA -0.204 4.178 4.340 0.070 0.000 0.210 73 L C 2.513 179.507 176.870 0.207 0.000 1.073 73 L CA 0.948 55.869 54.840 0.135 0.000 0.748 73 L CB -0.709 41.305 42.059 -0.075 0.000 0.891 73 L HN 0.056 nan 8.230 nan 0.000 0.431 74 V N -0.163 119.822 119.914 0.118 0.000 2.307 74 V HA -0.242 3.920 4.120 0.070 0.000 0.245 74 V C 2.329 178.493 176.094 0.118 0.000 1.045 74 V CA 1.848 64.212 62.300 0.106 0.000 1.024 74 V CB -0.463 31.394 31.823 0.057 0.000 0.651 74 V HN 0.453 nan 8.190 nan 0.000 0.449 75 E N -0.248 120.014 120.200 0.104 0.000 2.170 75 E HA -0.070 4.323 4.350 0.070 0.000 0.191 75 E C 1.692 178.340 176.600 0.081 0.000 0.981 75 E CA 1.160 57.608 56.400 0.081 0.000 0.830 75 E CB -0.021 29.715 29.700 0.060 0.000 0.775 75 E HN 0.711 nan 8.360 nan 0.000 0.470 76 N N -1.125 117.645 118.700 0.116 0.000 2.397 76 N HA 0.071 4.853 4.740 0.070 0.000 0.190 76 N C 1.162 176.671 175.510 -0.001 0.000 1.099 76 N CA 0.053 53.129 53.050 0.044 0.000 0.876 76 N CB 0.567 39.068 38.487 0.022 0.000 1.143 76 N HN 0.073 nan 8.380 nan 0.000 0.468 77 H N -0.392 118.739 119.070 0.101 0.000 2.652 77 H HA 0.218 4.817 4.556 0.070 0.000 0.274 77 H C 0.763 176.217 175.328 0.210 0.000 1.021 77 H CA 0.526 56.647 56.048 0.122 0.000 1.187 77 H CB 1.108 30.986 29.762 0.192 0.000 1.505 77 H HN 0.273 nan 8.280 nan 0.000 0.530 78 G N 1.942 110.930 108.800 0.312 0.000 2.160 78 G HA2 -0.277 3.725 3.960 0.070 0.000 0.244 78 G HA3 -0.277 3.725 3.960 0.070 0.000 0.244 78 G C 0.099 175.266 174.900 0.444 0.000 1.022 78 G CA 0.196 45.476 45.100 0.299 0.000 0.741 78 G HN 0.289 nan 8.290 nan 0.000 0.508 79 L N 1.326 122.809 121.223 0.434 0.000 2.513 79 L HA 0.508 4.891 4.340 0.070 0.000 0.272 79 L C 0.445 177.483 176.870 0.281 0.000 1.187 79 L CA 0.492 55.493 54.840 0.270 0.000 0.895 79 L CB 0.170 42.155 42.059 -0.123 0.000 1.147 79 L HN 0.654 nan 8.230 nan 0.000 0.483 80 N N 2.278 121.249 118.700 0.452 0.000 3.229 80 N HA 0.517 5.299 4.740 0.070 0.000 0.315 80 N C 0.627 176.171 175.510 0.058 0.000 1.520 80 N CA -0.321 52.817 53.050 0.147 0.000 0.769 80 N CB 0.336 38.870 38.487 0.079 0.000 1.766 80 N HN 0.295 nan 8.380 nan 0.000 0.618 81 G N -0.766 108.023 108.800 -0.018 0.000 2.432 81 G HA2 -0.291 3.711 3.960 0.070 0.000 0.219 81 G HA3 -0.291 3.711 3.960 0.070 0.000 0.219 81 G C 0.960 175.871 174.900 0.018 0.000 1.135 81 G CA 0.962 46.056 45.100 -0.009 0.000 0.767 81 G HN 0.804 nan 8.290 nan 0.000 0.550 82 E N 0.161 120.301 120.200 -0.100 0.000 2.118 82 E HA -0.227 4.165 4.350 0.070 0.000 0.195 82 E C 2.033 178.589 176.600 -0.073 0.000 0.992 82 E CA 1.270 57.596 56.400 -0.123 0.000 0.804 82 E CB -0.230 29.334 29.700 -0.226 0.000 0.741 82 E HN 0.744 nan 8.360 nan 0.000 0.458 83 H N -1.165 117.967 119.070 0.103 0.000 2.363 83 H HA -0.038 4.561 4.556 0.072 0.000 0.301 83 H C 1.802 177.140 175.328 0.016 0.000 1.074 83 H CA 1.225 57.307 56.048 0.057 0.000 1.354 83 H CB -0.236 29.495 29.762 -0.053 0.000 1.397 83 H HN 0.179 nan 8.280 nan 0.000 0.516 84 F N 2.148 122.104 119.950 0.011 0.000 2.091 84 F HA -0.261 4.307 4.527 0.069 0.000 0.299 84 F C 1.632 177.472 175.800 0.066 0.000 1.103 84 F CA 1.693 59.694 58.000 0.001 0.000 1.228 84 F CB -0.179 38.786 39.000 -0.058 0.000 0.984 84 F HN 0.066 nan 8.300 nan 0.000 0.477 85 D N 0.330 120.910 120.400 0.299 0.000 2.144 85 D HA -0.152 4.530 4.640 0.070 0.000 0.199 85 D C 2.369 178.727 176.300 0.097 0.000 0.984 85 D CA 1.393 55.514 54.000 0.202 0.000 0.834 85 D CB -0.727 40.164 40.800 0.151 0.000 0.955 85 D HN 0.391 nan 8.370 nan 0.000 0.465 86 A N 0.444 123.316 122.820 0.086 0.000 1.908 86 A HA -0.152 4.210 4.320 0.070 0.000 0.218 86 A C 2.484 180.091 177.584 0.037 0.000 1.181 86 A CA 1.326 53.406 52.037 0.072 0.000 0.627 86 A CB -0.680 18.388 19.000 0.114 0.000 0.818 86 A HN 0.163 nan 8.150 nan 0.000 0.445 87 V N -0.248 119.660 119.914 -0.010 0.000 2.307 87 V HA -0.201 3.961 4.120 0.070 0.000 0.245 87 V C 3.051 179.087 176.094 -0.098 0.000 1.045 87 V CA 1.801 64.048 62.300 -0.087 0.000 1.024 87 V CB -1.335 30.365 31.823 -0.206 0.000 0.651 87 V HN 0.611 nan 8.190 nan 0.000 0.449 88 A N 0.215 123.025 122.820 -0.017 0.000 1.883 88 A HA -0.314 4.049 4.320 0.070 0.000 0.217 88 A C 2.314 179.910 177.584 0.019 0.000 1.186 88 A CA 2.210 54.305 52.037 0.097 0.000 0.624 88 A CB -0.613 18.470 19.000 0.137 0.000 0.822 88 A HN 0.683 nan 8.150 nan 0.000 0.444 89 E N -0.319 119.896 120.200 0.025 0.000 2.110 89 E HA -0.265 4.128 4.350 0.070 0.000 0.193 89 E C 1.228 177.825 176.600 -0.005 0.000 0.988 89 E CA 1.467 57.876 56.400 0.014 0.000 0.804 89 E CB -0.252 29.467 29.700 0.032 0.000 0.745 89 E HN 0.526 nan 8.360 nan 0.000 0.458 90 D N 0.743 121.149 120.400 0.009 0.000 2.123 90 D HA -0.174 4.508 4.640 0.070 0.000 0.196 90 D C 2.006 178.272 176.300 -0.056 0.000 0.992 90 D CA 0.851 54.873 54.000 0.037 0.000 0.833 90 D CB -0.373 40.505 40.800 0.131 0.000 0.954 90 D HN 0.226 nan 8.370 nan 0.000 0.455 91 L N 0.640 121.696 121.223 -0.278 0.000 2.042 91 L HA -0.129 4.253 4.340 0.070 0.000 0.210 91 L C 2.071 178.772 176.870 -0.282 0.000 1.076 91 L CA 1.524 55.959 54.840 -0.675 0.000 0.749 91 L CB -0.581 40.991 42.059 -0.811 0.000 0.893 91 L HN 0.034 nan 8.230 nan 0.000 0.432 92 L N -0.874 120.261 121.223 -0.146 0.000 2.156 92 L HA -0.061 4.321 4.340 0.070 0.000 0.208 92 L C 2.652 179.491 176.870 -0.050 0.000 1.095 92 L CA 0.885 55.677 54.840 -0.081 0.000 0.770 92 L CB -1.028 41.002 42.059 -0.048 0.000 0.914 92 L HN 0.345 nan 8.230 nan 0.000 0.439 93 A N -0.079 122.718 122.820 -0.039 0.000 1.930 93 A HA -0.172 4.190 4.320 0.070 0.000 0.217 93 A C 2.384 179.963 177.584 -0.009 0.000 1.175 93 A CA 2.209 54.238 52.037 -0.014 0.000 0.627 93 A CB -0.831 18.169 19.000 -0.000 0.000 0.815 93 A HN 0.344 nan 8.150 nan 0.000 0.443 94 T N 0.575 115.117 114.554 -0.021 0.000 2.708 94 T HA -0.098 4.294 4.350 0.070 0.000 0.266 94 T C 1.784 176.486 174.700 0.004 0.000 1.037 94 T CA 1.550 63.650 62.100 0.000 0.000 1.146 94 T CB -0.382 68.485 68.868 -0.002 0.000 0.865 94 T HN 0.386 nan 8.240 nan 0.000 0.435 95 L N 0.413 121.631 121.223 -0.009 0.000 2.093 95 L HA -0.033 4.349 4.340 0.070 0.000 0.208 95 L C 2.698 179.580 176.870 0.020 0.000 1.085 95 L CA 1.190 56.047 54.840 0.027 0.000 0.755 95 L CB -0.450 41.636 42.059 0.045 0.000 0.904 95 L HN 0.195 nan 8.230 nan 0.000 0.435 96 K N 0.591 120.994 120.400 0.005 0.000 2.057 96 K HA -0.184 4.178 4.320 0.070 0.000 0.207 96 K C 1.755 178.361 176.600 0.010 0.000 1.049 96 K CA 1.337 57.627 56.287 0.006 0.000 0.931 96 K CB 0.050 32.550 32.500 0.001 0.000 0.714 96 K HN 0.300 nan 8.250 nan 0.000 0.440 97 E N -0.334 119.872 120.200 0.011 0.000 2.515 97 E HA -0.118 4.274 4.350 0.070 0.000 0.201 97 E C 1.224 177.834 176.600 0.016 0.000 1.071 97 E CA 0.486 56.894 56.400 0.013 0.000 0.880 97 E CB 0.137 29.846 29.700 0.016 0.000 0.828 97 E HN 0.321 nan 8.360 nan 0.000 0.540 98 M N -1.529 118.082 119.600 0.018 0.000 2.313 98 M HA 0.146 4.668 4.480 0.070 0.000 0.273 98 M C 1.024 177.334 176.300 0.017 0.000 1.049 98 M CA 0.245 55.556 55.300 0.018 0.000 1.004 98 M CB 1.257 33.872 32.600 0.025 0.000 1.461 98 M HN 0.224 nan 8.290 nan 0.000 0.514 99 G N 0.686 109.495 108.800 0.016 0.000 2.184 99 G HA2 -0.236 3.766 3.960 0.070 0.000 0.264 99 G HA3 -0.236 3.766 3.960 0.070 0.000 0.264 99 G C 0.121 175.032 174.900 0.018 0.000 0.975 99 G CA 0.234 45.343 45.100 0.014 0.000 0.642 99 G HN 0.325 nan 8.290 nan 0.000 0.536 100 V N 2.250 122.182 119.914 0.030 0.000 2.726 100 V HA 0.191 4.353 4.120 0.070 0.000 0.304 100 V C -1.122 174.987 176.094 0.026 0.000 1.115 100 V CA 0.029 62.355 62.300 0.043 0.000 1.264 100 V CB 0.309 32.181 31.823 0.081 0.000 0.867 100 V HN 0.265 nan 8.190 nan 0.000 0.498 101 P HA 0.144 nan 4.420 nan 0.000 0.271 101 P C 0.577 177.877 177.300 0.000 0.000 1.216 101 P CA -0.197 62.908 63.100 0.009 0.000 0.771 101 P CB 0.709 32.415 31.700 0.009 0.000 0.864 102 E N 2.365 122.563 120.200 -0.003 0.000 2.171 102 E HA -0.225 4.167 4.350 0.070 0.000 0.197 102 E C 1.240 177.831 176.600 -0.016 0.000 0.997 102 E CA 1.530 57.924 56.400 -0.009 0.000 0.810 102 E CB -0.398 29.298 29.700 -0.006 0.000 0.738 102 E HN 0.515 nan 8.360 nan 0.000 0.467 103 D N -0.152 120.240 120.400 -0.014 0.000 2.097 103 D HA -0.188 4.494 4.640 0.070 0.000 0.197 103 D C 1.961 178.243 176.300 -0.030 0.000 0.984 103 D CA 0.875 54.864 54.000 -0.018 0.000 0.826 103 D CB -0.563 40.230 40.800 -0.012 0.000 0.973 103 D HN 0.299 nan 8.370 nan 0.000 0.460 104 L N 0.152 121.359 121.223 -0.026 0.000 2.291 104 L HA 0.047 4.429 4.340 0.070 0.000 0.214 104 L C 2.692 179.509 176.870 -0.088 0.000 1.120 104 L CA 0.350 55.166 54.840 -0.039 0.000 0.799 104 L CB -0.273 41.786 42.059 -0.001 0.000 0.925 104 L HN -0.055 nan 8.230 nan 0.000 0.446 105 I N 0.374 120.902 120.570 -0.070 0.000 2.353 105 I HA -0.190 4.022 4.170 0.070 0.000 0.248 105 I C 2.813 178.867 176.117 -0.104 0.000 1.119 105 I CA 0.921 62.163 61.300 -0.098 0.000 1.417 105 I CB -0.337 37.633 38.000 -0.051 0.000 1.078 105 I HN 0.172 nan 8.210 nan 0.000 0.421 106 A N 0.511 123.289 122.820 -0.070 0.000 1.933 106 A HA -0.224 4.138 4.320 0.070 0.000 0.218 106 A C 2.131 179.671 177.584 -0.073 0.000 1.175 106 A CA 1.661 53.664 52.037 -0.056 0.000 0.628 106 A CB -0.441 18.538 19.000 -0.035 0.000 0.814 106 A HN 0.324 nan 8.150 nan 0.000 0.444 107 E N -0.378 119.766 120.200 -0.094 0.000 2.038 107 E HA -0.166 4.226 4.350 0.070 0.000 0.195 107 E C 2.166 178.671 176.600 -0.158 0.000 1.000 107 E CA 2.015 58.349 56.400 -0.109 0.000 0.803 107 E CB -0.389 29.247 29.700 -0.108 0.000 0.750 107 E HN 0.595 nan 8.360 nan 0.000 0.448 108 V N -1.491 118.263 119.914 -0.266 0.000 2.626 108 V HA -0.064 4.098 4.120 0.070 0.000 0.252 108 V C 2.099 178.090 176.094 -0.173 0.000 1.067 108 V CA 1.526 63.623 62.300 -0.340 0.000 1.081 108 V CB -0.780 30.592 31.823 -0.751 0.000 0.686 108 V HN 0.249 nan 8.190 nan 0.000 0.468 109 A N 0.926 123.674 122.820 -0.120 0.000 1.933 109 A HA 0.065 4.427 4.320 0.070 0.000 0.218 109 A C 2.481 180.065 177.584 0.000 0.000 1.175 109 A CA 2.262 54.275 52.037 -0.040 0.000 0.628 109 A CB -1.038 17.944 19.000 -0.032 0.000 0.814 109 A HN 0.993 nan 8.150 nan 0.000 0.444 110 A N -0.727 122.081 122.820 -0.019 0.000 2.015 110 A HA 0.123 4.485 4.320 0.070 0.000 0.219 110 A C 2.146 179.741 177.584 0.019 0.000 1.163 110 A CA 1.654 53.693 52.037 0.002 0.000 0.646 110 A CB -0.561 18.430 19.000 -0.015 0.000 0.806 110 A HN 0.358 nan 8.150 nan 0.000 0.448 111 V N -0.484 119.427 119.914 -0.005 0.000 2.300 111 V HA -0.084 4.078 4.120 0.070 0.000 0.241 111 V C 3.006 179.180 176.094 0.134 0.000 1.034 111 V CA 1.519 63.831 62.300 0.019 0.000 1.021 111 V CB -1.402 30.372 31.823 -0.081 0.000 0.662 111 V HN 0.525 nan 8.190 nan 0.000 0.458 112 A N 0.715 123.582 122.820 0.080 0.000 1.948 112 A HA -0.137 4.226 4.320 0.070 0.000 0.220 112 A C 2.074 179.770 177.584 0.186 0.000 1.177 112 A CA 2.131 54.185 52.037 0.028 0.000 0.636 112 A CB -0.978 18.024 19.000 0.004 0.000 0.815 112 A HN 0.628 nan 8.150 nan 0.000 0.449 113 G N -1.392 107.543 108.800 0.226 0.000 3.434 113 G HA2 0.466 4.468 3.960 0.070 0.000 0.258 113 G HA3 0.466 4.468 3.960 0.070 0.000 0.258 113 G C 0.413 175.436 174.900 0.205 0.000 1.128 113 G CA 0.511 45.815 45.100 0.339 0.000 0.792 113 G HN 0.744 nan 8.290 nan 0.000 0.539 114 A N 1.032 123.961 122.820 0.182 0.000 2.477 114 A HA 0.535 4.898 4.320 0.070 0.000 0.246 114 A C -0.579 177.037 177.584 0.053 0.000 1.078 114 A CA -0.852 51.250 52.037 0.109 0.000 0.770 114 A CB 0.863 19.937 19.000 0.124 0.000 1.011 114 A HN 0.104 nan 8.150 nan 0.000 0.494 115 P HA -0.246 nan 4.420 nan 0.000 0.216 115 P C 1.635 178.898 177.300 -0.062 0.000 1.157 115 P CA 2.556 65.621 63.100 -0.058 0.000 0.880 115 P CB 0.146 31.825 31.700 -0.036 0.000 0.791 116 A N -1.394 121.428 122.820 0.004 0.000 1.969 116 A HA -0.233 4.129 4.320 0.070 0.000 0.218 116 A C 2.258 179.859 177.584 0.029 0.000 1.169 116 A CA 1.919 53.967 52.037 0.018 0.000 0.635 116 A CB -1.599 17.436 19.000 0.058 0.000 0.810 116 A HN 0.226 nan 8.150 nan 0.000 0.445 117 H N -0.136 118.909 119.070 -0.042 0.000 2.343 117 H HA 0.007 4.603 4.556 0.067 0.000 0.303 117 H C 1.997 177.198 175.328 -0.211 0.000 1.068 117 H CA 1.984 57.977 56.048 -0.093 0.000 1.359 117 H CB -0.132 29.577 29.762 -0.087 0.000 1.402 117 H HN 0.449 nan 8.280 nan 0.000 0.515 118 K N 0.393 120.527 120.400 -0.444 0.000 2.032 118 K HA -0.220 4.142 4.320 0.070 0.000 0.209 118 K C 2.485 178.712 176.600 -0.623 0.000 1.048 118 K CA 1.651 57.327 56.287 -1.017 0.000 0.927 118 K CB -0.101 31.713 32.500 -1.143 0.000 0.712 118 K HN 0.258 nan 8.250 nan 0.000 0.441 119 R N 0.571 120.857 120.500 -0.356 0.000 2.103 119 R HA -0.188 4.195 4.340 0.070 0.000 0.242 119 R C 1.451 177.631 176.300 -0.200 0.000 1.142 119 R CA 2.328 58.291 56.100 -0.228 0.000 0.960 119 R CB -0.278 29.941 30.300 -0.134 0.000 0.858 119 R HN 0.270 nan 8.270 nan 0.000 0.439 120 D N -0.048 120.234 120.400 -0.197 0.000 2.097 120 D HA -0.121 4.561 4.640 0.070 0.000 0.197 120 D C 2.050 178.221 176.300 -0.215 0.000 0.984 120 D CA 1.483 55.397 54.000 -0.144 0.000 0.826 120 D CB -0.295 40.462 40.800 -0.073 0.000 0.973 120 D HN 0.141 nan 8.370 nan 0.000 0.460 121 V N 1.252 120.914 119.914 -0.420 0.000 2.332 121 V HA -0.195 3.968 4.120 0.070 0.000 0.248 121 V C 2.418 178.347 176.094 -0.275 0.000 1.055 121 V CA 1.175 63.162 62.300 -0.522 0.000 1.038 121 V CB -0.405 31.035 31.823 -0.639 0.000 0.651 121 V HN 0.212 nan 8.190 nan 0.000 0.450 122 L N -0.260 120.810 121.223 -0.255 0.000 2.599 122 L HA 0.129 4.511 4.340 0.070 0.000 0.230 122 L C 0.847 177.660 176.870 -0.094 0.000 1.141 122 L CA 0.420 55.165 54.840 -0.158 0.000 0.877 122 L CB -0.847 41.093 42.059 -0.197 0.000 1.009 122 L HN 0.524 nan 8.230 nan 0.000 0.447 123 N N 0.594 119.241 118.700 -0.088 0.000 2.740 123 N HA -0.157 4.625 4.740 0.070 0.000 0.248 123 N C 0.013 175.497 175.510 -0.043 0.000 1.062 123 N CA -0.012 53.013 53.050 -0.042 0.000 0.704 123 N CB -0.232 38.250 38.487 -0.007 0.000 0.968 123 N HN 0.368 nan 8.380 nan 0.000 0.547 124 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 124 Q HA 0.000 4.382 4.340 0.070 0.000 0.214 124 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 124 Q CB 0.000 28.687 28.738 -0.084 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481