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 1p8c_1_B DATA FIRST_RESID 3 DATA SEQUENCE YKKFVEARRE LNEKVLSRGT LNTKRFFNLD SAVYRPGKLD VKTKELMGLV DATA SEQUENCE ASTVLRCDDC IRYHLVRCVQ EGASDEEIFE ALDIALVVGG SIVIPHLRRA DATA SEQUENCE VGFLEELREM EKNG 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 176.001 175.900 0.169 0.000 1.272 3 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 3 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 4 K N 1.678 121.677 120.400 -0.668 0.000 2.665 4 K HA 0.062 4.382 4.320 -0.001 0.000 0.196 4 K C 1.059 177.547 176.600 -0.187 0.000 1.021 4 K CA 1.089 56.996 56.287 -0.633 0.000 1.066 4 K CB 0.128 32.434 32.500 -0.323 0.000 0.849 4 K HN 0.168 nan 8.250 nan 0.000 0.500 5 K N 0.800 121.137 120.400 -0.106 0.000 2.365 5 K HA 0.078 4.397 4.320 -0.001 0.000 0.197 5 K C 0.431 177.130 176.600 0.165 0.000 1.042 5 K CA 0.815 57.084 56.287 -0.029 0.000 0.987 5 K CB 0.090 32.512 32.500 -0.130 0.000 0.779 5 K HN 0.377 nan 8.250 nan 0.000 0.484 6 F N -1.019 118.860 119.950 -0.117 0.000 2.688 6 F HA 0.113 4.639 4.527 -0.000 0.000 0.310 6 F C 0.844 176.570 175.800 -0.123 0.000 1.098 6 F CA -0.480 57.461 58.000 -0.099 0.000 1.228 6 F CB 1.124 40.075 39.000 -0.082 0.000 1.042 6 F HN -0.212 nan 8.300 nan 0.000 0.557 7 V N 0.141 120.036 119.914 -0.033 0.000 3.471 7 V HA -0.113 4.007 4.120 -0.001 0.000 0.258 7 V C 1.743 177.821 176.094 -0.026 0.000 1.192 7 V CA 1.343 63.590 62.300 -0.087 0.000 1.116 7 V CB 0.051 31.710 31.823 -0.273 0.000 0.792 7 V HN 0.371 nan 8.190 nan 0.000 0.459 8 E N 0.882 121.078 120.200 -0.006 0.000 2.340 8 E HA 0.154 4.504 4.350 -0.001 0.000 0.198 8 E C 1.943 178.555 176.600 0.020 0.000 0.961 8 E CA 0.881 57.287 56.400 0.009 0.000 0.905 8 E CB -0.088 29.620 29.700 0.012 0.000 0.884 8 E HN 0.368 nan 8.360 nan 0.000 0.491 9 A N 1.383 124.233 122.820 0.049 0.000 2.119 9 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 9 A C 2.135 179.677 177.584 -0.071 0.000 1.153 9 A CA 1.265 53.313 52.037 0.018 0.000 0.692 9 A CB -0.368 18.689 19.000 0.095 0.000 0.799 9 A HN 0.176 nan 8.150 nan 0.000 0.458 10 R N -0.556 119.907 120.500 -0.061 0.000 2.023 10 R HA 0.060 4.400 4.340 -0.001 0.000 0.217 10 R C 2.220 178.501 176.300 -0.031 0.000 1.255 10 R CA 0.719 56.774 56.100 -0.076 0.000 0.981 10 R CB -0.394 29.869 30.300 -0.061 0.000 0.853 10 R HN 0.227 nan 8.270 nan 0.000 0.463 11 R N 1.280 121.775 120.500 -0.008 0.000 2.162 11 R HA -0.261 4.078 4.340 -0.001 0.000 0.245 11 R C 2.135 178.435 176.300 0.001 0.000 1.129 11 R CA 2.315 58.419 56.100 0.006 0.000 0.940 11 R CB -1.190 29.119 30.300 0.015 0.000 0.875 11 R HN 0.628 nan 8.270 nan 0.000 0.437 12 E N 0.774 120.972 120.200 -0.003 0.000 2.012 12 E HA -0.173 4.177 4.350 -0.001 0.000 0.197 12 E C 2.211 178.804 176.600 -0.012 0.000 1.007 12 E CA 1.342 57.739 56.400 -0.006 0.000 0.816 12 E CB -0.158 29.542 29.700 -0.001 0.000 0.762 12 E HN 0.295 nan 8.360 nan 0.000 0.451 13 L N 0.855 122.067 121.223 -0.017 0.000 2.191 13 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 13 L C 2.296 179.163 176.870 -0.005 0.000 1.103 13 L CA 0.778 55.606 54.840 -0.020 0.000 0.769 13 L CB -0.415 41.622 42.059 -0.036 0.000 0.908 13 L HN 0.210 nan 8.230 nan 0.000 0.438 14 N N 0.052 118.759 118.700 0.012 0.000 2.106 14 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 14 N C 1.723 177.216 175.510 -0.028 0.000 1.029 14 N CA 1.049 54.136 53.050 0.062 0.000 0.848 14 N CB 0.043 38.582 38.487 0.087 0.000 1.007 14 N HN 0.301 nan 8.380 nan 0.000 0.423 15 E N 0.684 120.866 120.200 -0.031 0.000 2.023 15 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 15 E C 1.762 178.315 176.600 -0.078 0.000 1.003 15 E CA 1.209 57.577 56.400 -0.054 0.000 0.809 15 E CB -0.048 29.634 29.700 -0.030 0.000 0.755 15 E HN 0.327 nan 8.360 nan 0.000 0.449 16 K N 0.478 120.844 120.400 -0.058 0.000 2.015 16 K HA -0.234 4.086 4.320 -0.001 0.000 0.220 16 K C 2.268 178.813 176.600 -0.092 0.000 1.055 16 K CA 2.035 58.286 56.287 -0.060 0.000 0.951 16 K CB -0.659 31.817 32.500 -0.041 0.000 0.725 16 K HN 0.003 nan 8.250 nan 0.000 0.449 17 V N 1.975 121.825 119.914 -0.105 0.000 2.250 17 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 17 V C 2.366 178.304 176.094 -0.261 0.000 1.060 17 V CA 1.996 64.202 62.300 -0.156 0.000 1.030 17 V CB -0.661 31.081 31.823 -0.134 0.000 0.643 17 V HN 0.283 nan 8.190 nan 0.000 0.445 18 L N -0.087 120.924 121.223 -0.353 0.000 2.141 18 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 18 L C 2.710 179.467 176.870 -0.187 0.000 1.094 18 L CA 1.608 56.237 54.840 -0.352 0.000 0.763 18 L CB -0.618 41.232 42.059 -0.348 0.000 0.908 18 L HN 0.416 nan 8.230 nan 0.000 0.437 19 S N 0.531 116.148 115.700 -0.138 0.000 2.349 19 S HA -0.133 4.336 4.470 -0.001 0.000 0.216 19 S C 1.762 176.316 174.600 -0.078 0.000 1.033 19 S CA 1.011 59.158 58.200 -0.088 0.000 1.021 19 S CB -0.071 63.089 63.200 -0.067 0.000 0.968 19 S HN 0.345 nan 8.310 nan 0.000 0.426 20 R N 1.498 121.953 120.500 -0.075 0.000 2.541 20 R HA 0.195 4.534 4.340 -0.001 0.000 0.245 20 R C 1.025 177.283 176.300 -0.070 0.000 1.154 20 R CA 0.177 56.241 56.100 -0.060 0.000 1.179 20 R CB -0.381 29.890 30.300 -0.049 0.000 1.189 20 R HN 0.456 nan 8.270 nan 0.000 0.526 21 G N 0.021 108.766 108.800 -0.092 0.000 2.783 21 G HA2 0.255 4.215 3.960 -0.001 0.000 0.182 21 G HA3 0.255 4.215 3.960 -0.001 0.000 0.182 21 G C -0.245 174.615 174.900 -0.068 0.000 1.516 21 G CA -0.015 45.025 45.100 -0.100 0.000 1.079 21 G HN 0.096 nan 8.290 nan 0.000 0.573 22 T N -0.710 113.806 114.554 -0.063 0.000 2.841 22 T HA 0.286 4.635 4.350 -0.001 0.000 0.296 22 T C 0.978 175.663 174.700 -0.025 0.000 1.166 22 T CA -0.670 61.409 62.100 -0.034 0.000 1.007 22 T CB 1.713 70.570 68.868 -0.019 0.000 1.253 22 T HN 0.226 nan 8.240 nan 0.000 0.511 23 L N 1.465 122.682 121.223 -0.009 0.000 2.093 23 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 23 L C 1.667 178.553 176.870 0.027 0.000 1.085 23 L CA 1.832 56.673 54.840 0.003 0.000 0.755 23 L CB -0.690 41.373 42.059 0.006 0.000 0.904 23 L HN 0.547 nan 8.230 nan 0.000 0.435 24 N N -0.328 118.393 118.700 0.036 0.000 2.142 24 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 24 N C 1.668 177.251 175.510 0.122 0.000 1.023 24 N CA 1.977 55.072 53.050 0.075 0.000 0.852 24 N CB -0.512 38.011 38.487 0.062 0.000 0.998 24 N HN 0.345 nan 8.380 nan 0.000 0.424 25 T N 2.201 116.797 114.554 0.070 0.000 2.684 25 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 25 T C 1.867 176.635 174.700 0.113 0.000 1.036 25 T CA 1.168 63.318 62.100 0.084 0.000 1.148 25 T CB -0.085 68.742 68.868 -0.068 0.000 0.863 25 T HN 0.316 nan 8.240 nan 0.000 0.436 26 K N 0.891 121.293 120.400 0.004 0.000 2.032 26 K HA -0.074 4.245 4.320 -0.001 0.000 0.209 26 K C 2.617 179.290 176.600 0.121 0.000 1.048 26 K CA 1.183 57.471 56.287 0.002 0.000 0.927 26 K CB -0.224 32.260 32.500 -0.025 0.000 0.712 26 K HN 0.251 nan 8.250 nan 0.000 0.441 27 R N -0.202 120.371 120.500 0.123 0.000 2.120 27 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 27 R C 2.177 178.567 176.300 0.151 0.000 1.123 27 R CA 1.165 57.333 56.100 0.113 0.000 0.975 27 R CB -0.256 30.093 30.300 0.082 0.000 0.866 27 R HN 0.161 nan 8.270 nan 0.000 0.446 28 F N 0.112 120.146 119.950 0.141 0.000 2.084 28 F HA -0.174 4.353 4.527 0.001 0.000 0.296 28 F C 1.643 177.551 175.800 0.180 0.000 1.111 28 F CA 1.391 59.478 58.000 0.147 0.000 1.224 28 F CB -0.162 38.941 39.000 0.171 0.000 0.991 28 F HN -0.140 nan 8.300 nan 0.000 0.471 29 F N 1.097 121.185 119.950 0.230 0.000 2.126 29 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 29 F C 2.247 178.060 175.800 0.022 0.000 1.096 29 F CA 1.956 60.032 58.000 0.125 0.000 1.255 29 F CB -1.465 37.588 39.000 0.088 0.000 0.997 29 F HN 0.050 nan 8.300 nan 0.000 0.479 30 N N -0.217 118.608 118.700 0.208 0.000 2.166 30 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 30 N C 1.765 177.285 175.510 0.016 0.000 1.019 30 N CA 0.712 53.819 53.050 0.095 0.000 0.856 30 N CB -0.224 38.303 38.487 0.066 0.000 0.993 30 N HN 0.094 nan 8.380 nan 0.000 0.426 31 L N 1.420 122.606 121.223 -0.062 0.000 2.027 31 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 31 L C 1.885 178.644 176.870 -0.185 0.000 1.074 31 L CA 1.698 56.436 54.840 -0.169 0.000 0.745 31 L CB -0.679 41.189 42.059 -0.318 0.000 0.898 31 L HN 0.083 nan 8.230 nan 0.000 0.433 32 D N -1.658 118.610 120.400 -0.220 0.000 2.116 32 D HA -0.249 4.391 4.640 -0.001 0.000 0.193 32 D C 2.355 178.714 176.300 0.098 0.000 0.998 32 D CA 1.708 55.644 54.000 -0.106 0.000 0.836 32 D CB -0.093 40.642 40.800 -0.108 0.000 0.951 32 D HN 0.309 nan 8.370 nan 0.000 0.449 33 S N -1.226 114.530 115.700 0.093 0.000 2.368 33 S HA -0.064 4.405 4.470 -0.001 0.000 0.224 33 S C 2.076 176.777 174.600 0.169 0.000 1.029 33 S CA 1.386 59.691 58.200 0.175 0.000 0.988 33 S CB -0.585 62.684 63.200 0.115 0.000 0.838 33 S HN 0.393 nan 8.310 nan 0.000 0.462 34 A N 0.730 123.588 122.820 0.063 0.000 1.908 34 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 34 A C 2.267 179.839 177.584 -0.020 0.000 1.181 34 A CA 1.701 53.752 52.037 0.022 0.000 0.627 34 A CB -1.228 17.761 19.000 -0.018 0.000 0.818 34 A HN 0.472 nan 8.150 nan 0.000 0.445 35 V N -1.394 118.454 119.914 -0.111 0.000 3.140 35 V HA -0.206 3.914 4.120 -0.001 0.000 0.269 35 V C 1.724 177.590 176.094 -0.381 0.000 1.149 35 V CA 1.584 63.724 62.300 -0.266 0.000 1.162 35 V CB -0.861 30.735 31.823 -0.379 0.000 0.756 35 V HN 0.698 nan 8.190 nan 0.000 0.523 36 Y N -0.473 119.839 120.300 0.021 0.000 2.481 36 Y HA 0.327 4.877 4.550 0.000 0.000 0.258 36 Y C 1.542 177.461 175.900 0.032 0.000 1.103 36 Y CA -0.605 57.518 58.100 0.039 0.000 1.287 36 Y CB 0.042 38.557 38.460 0.091 0.000 1.108 36 Y HN 0.119 nan 8.280 nan 0.000 0.529 37 R N 1.531 122.116 120.500 0.141 0.000 2.697 37 R HA 0.027 4.366 4.340 -0.001 0.000 0.265 37 R C -2.444 173.893 176.300 0.060 0.000 1.009 37 R CA -1.427 54.729 56.100 0.094 0.000 1.099 37 R CB -0.542 29.795 30.300 0.062 0.000 0.965 37 R HN -0.051 nan 8.270 nan 0.000 0.428 38 P HA -0.035 nan 4.420 nan 0.000 0.265 38 P C -0.176 177.135 177.300 0.019 0.000 1.187 38 P CA 0.388 63.510 63.100 0.036 0.000 0.766 38 P CB 0.891 32.611 31.700 0.033 0.000 0.820 39 G N 1.666 110.473 108.800 0.011 0.000 3.111 39 G HA2 0.198 4.158 3.960 -0.001 0.000 0.158 39 G HA3 0.198 4.158 3.960 -0.001 0.000 0.158 39 G C 0.255 175.155 174.900 0.001 0.000 1.161 39 G CA -0.300 44.801 45.100 0.001 0.000 1.025 39 G HN 0.297 nan 8.290 nan 0.000 0.619 40 K N -0.379 120.018 120.400 -0.004 0.000 2.486 40 K HA 0.318 4.637 4.320 -0.001 0.000 0.194 40 K C 0.234 176.834 176.600 -0.001 0.000 1.033 40 K CA 0.374 56.659 56.287 -0.003 0.000 1.004 40 K CB -0.555 31.941 32.500 -0.007 0.000 0.798 40 K HN 0.247 nan 8.250 nan 0.000 0.495 41 L N 1.722 122.945 121.223 0.001 0.000 2.386 41 L HA 0.310 4.649 4.340 -0.001 0.000 0.271 41 L C -0.378 176.501 176.870 0.015 0.000 0.993 41 L CA -1.279 53.564 54.840 0.005 0.000 0.819 41 L CB 1.756 43.816 42.059 0.002 0.000 1.294 41 L HN 0.168 nan 8.230 nan 0.000 0.414 42 D N 1.520 121.931 120.400 0.019 0.000 2.384 42 D HA -0.023 4.616 4.640 -0.001 0.000 0.244 42 D C 0.978 177.303 176.300 0.041 0.000 1.251 42 D CA -0.454 53.562 54.000 0.026 0.000 0.961 42 D CB 1.813 42.626 40.800 0.021 0.000 1.116 42 D HN 0.282 nan 8.370 nan 0.000 0.484 43 V N 0.206 120.149 119.914 0.048 0.000 2.548 43 V HA -0.208 3.911 4.120 -0.001 0.000 0.249 43 V C 2.484 178.615 176.094 0.062 0.000 1.055 43 V CA 2.106 64.449 62.300 0.072 0.000 1.065 43 V CB -0.706 31.159 31.823 0.069 0.000 0.681 43 V HN 0.690 nan 8.190 nan 0.000 0.462 44 K N -0.350 120.072 120.400 0.037 0.000 2.020 44 K HA -0.221 4.098 4.320 -0.001 0.000 0.212 44 K C 2.073 178.691 176.600 0.030 0.000 1.050 44 K CA 2.427 58.729 56.287 0.025 0.000 0.929 44 K CB -0.615 31.895 32.500 0.017 0.000 0.714 44 K HN 0.575 nan 8.250 nan 0.000 0.443 45 T N 1.393 115.966 114.554 0.032 0.000 2.684 45 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 45 T C 1.747 176.473 174.700 0.044 0.000 1.036 45 T CA 1.753 63.870 62.100 0.029 0.000 1.148 45 T CB -0.116 68.764 68.868 0.022 0.000 0.863 45 T HN 0.360 nan 8.240 nan 0.000 0.436 46 K N 0.594 121.041 120.400 0.079 0.000 2.148 46 K HA -0.047 4.273 4.320 -0.001 0.000 0.204 46 K C 2.415 179.155 176.600 0.233 0.000 1.050 46 K CA 0.834 57.210 56.287 0.148 0.000 0.942 46 K CB 0.005 32.618 32.500 0.188 0.000 0.724 46 K HN 0.251 nan 8.250 nan 0.000 0.446 47 E N 0.879 121.154 120.200 0.125 0.000 2.152 47 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 47 E C 2.022 178.579 176.600 -0.073 0.000 0.983 47 E CA 0.779 57.168 56.400 -0.019 0.000 0.818 47 E CB -0.016 29.666 29.700 -0.029 0.000 0.758 47 E HN 0.309 nan 8.360 nan 0.000 0.467 48 L N -0.051 121.161 121.223 -0.019 0.000 2.109 48 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 48 L C 2.541 179.386 176.870 -0.041 0.000 1.086 48 L CA 0.785 55.608 54.840 -0.028 0.000 0.760 48 L CB -0.293 41.764 42.059 -0.005 0.000 0.910 48 L HN 0.104 nan 8.230 nan 0.000 0.437 49 M N -0.836 118.754 119.600 -0.016 0.000 2.175 49 M HA -0.075 4.405 4.480 -0.001 0.000 0.264 49 M C 2.337 178.605 176.300 -0.054 0.000 1.063 49 M CA 1.696 56.986 55.300 -0.017 0.000 1.119 49 M CB -0.865 31.737 32.600 0.004 0.000 1.377 49 M HN 0.327 nan 8.290 nan 0.000 0.415 50 G N 0.793 109.532 108.800 -0.101 0.000 2.422 50 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 50 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 50 G C 1.428 176.053 174.900 -0.460 0.000 1.146 50 G CA 0.558 45.409 45.100 -0.414 0.000 0.769 50 G HN 0.302 nan 8.290 nan 0.000 0.547 51 L N 0.883 121.928 121.223 -0.297 0.000 2.017 51 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 51 L C 2.938 179.781 176.870 -0.045 0.000 1.073 51 L CA 1.434 56.226 54.840 -0.081 0.000 0.745 51 L CB -0.740 41.298 42.059 -0.035 0.000 0.894 51 L HN 0.096 nan 8.230 nan 0.000 0.432 52 V N 0.207 120.090 119.914 -0.052 0.000 2.237 52 V HA -0.308 3.811 4.120 -0.001 0.000 0.245 52 V C 2.822 178.900 176.094 -0.027 0.000 1.046 52 V CA 1.817 64.098 62.300 -0.033 0.000 1.007 52 V CB -1.456 30.352 31.823 -0.026 0.000 0.638 52 V HN 0.609 nan 8.190 nan 0.000 0.445 53 A N -0.533 122.270 122.820 -0.028 0.000 1.908 53 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 53 A C 2.466 180.050 177.584 -0.001 0.000 1.181 53 A CA 2.410 54.440 52.037 -0.012 0.000 0.627 53 A CB -0.770 18.230 19.000 0.000 0.000 0.818 53 A HN 0.513 nan 8.150 nan 0.000 0.445 54 S N -0.681 115.030 115.700 0.019 0.000 2.399 54 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 54 S C 2.008 176.600 174.600 -0.013 0.000 1.022 54 S CA 1.729 59.956 58.200 0.046 0.000 0.983 54 S CB -0.411 62.882 63.200 0.154 0.000 0.803 54 S HN 0.732 nan 8.310 nan 0.000 0.480 55 T N 2.035 116.578 114.554 -0.019 0.000 2.812 55 T HA -0.057 4.293 4.350 -0.001 0.000 0.264 55 T C 2.142 176.797 174.700 -0.074 0.000 1.042 55 T CA 1.417 63.491 62.100 -0.043 0.000 1.140 55 T CB -0.441 68.413 68.868 -0.022 0.000 0.870 55 T HN 0.452 nan 8.240 nan 0.000 0.445 56 V N 0.075 119.958 119.914 -0.051 0.000 2.667 56 V HA 0.112 4.232 4.120 -0.001 0.000 0.252 56 V C 2.019 178.071 176.094 -0.070 0.000 1.065 56 V CA 1.354 63.624 62.300 -0.049 0.000 1.083 56 V CB -1.013 30.793 31.823 -0.028 0.000 0.692 56 V HN 0.412 nan 8.190 nan 0.000 0.468 57 L N -0.603 120.576 121.223 -0.074 0.000 2.591 57 L HA 0.326 4.665 4.340 -0.001 0.000 0.228 57 L C 1.113 177.893 176.870 -0.150 0.000 1.133 57 L CA 0.025 54.817 54.840 -0.080 0.000 0.880 57 L CB -0.294 41.739 42.059 -0.043 0.000 1.033 57 L HN 0.320 nan 8.230 nan 0.000 0.450 58 R N -0.185 120.164 120.500 -0.252 0.000 3.205 58 R HA -0.207 4.132 4.340 -0.001 0.000 0.249 58 R C -0.416 175.641 176.300 -0.404 0.000 0.937 58 R CA 0.418 56.169 56.100 -0.582 0.000 0.641 58 R CB -2.238 27.626 30.300 -0.725 0.000 1.114 58 R HN 0.372 nan 8.270 nan 0.000 0.451 59 C N 0.884 120.080 119.300 -0.173 0.000 2.294 59 C HA 0.253 4.713 4.460 -0.001 0.000 0.319 59 C C 1.690 176.698 174.990 0.030 0.000 1.164 59 C CA -0.942 58.049 59.018 -0.044 0.000 1.497 59 C CB 0.566 28.286 27.740 -0.033 0.000 2.061 59 C HN 0.567 nan 8.230 nan 0.000 0.438 60 D N 2.047 122.526 120.400 0.131 0.000 2.116 60 D HA -0.151 4.489 4.640 -0.001 0.000 0.193 60 D C 1.491 177.796 176.300 0.008 0.000 0.998 60 D CA 1.885 55.963 54.000 0.130 0.000 0.836 60 D CB 0.133 41.012 40.800 0.131 0.000 0.951 60 D HN 0.723 nan 8.370 nan 0.000 0.449 61 D N -0.048 120.328 120.400 -0.041 0.000 2.144 61 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 61 D C 2.289 178.531 176.300 -0.097 0.000 0.984 61 D CA 0.596 54.516 54.000 -0.133 0.000 0.834 61 D CB -0.155 40.498 40.800 -0.245 0.000 0.955 61 D HN 0.271 nan 8.370 nan 0.000 0.465 62 C N 0.769 120.038 119.300 -0.052 0.000 2.466 62 C HA -0.012 4.448 4.460 -0.001 0.000 0.278 62 C C 2.858 177.893 174.990 0.076 0.000 1.288 62 C CA -0.252 58.761 59.018 -0.008 0.000 1.722 62 C CB -0.935 26.837 27.740 0.054 0.000 2.017 62 C HN 0.334 nan 8.230 nan 0.000 0.488 63 I N 1.055 121.669 120.570 0.073 0.000 2.127 63 I HA -0.259 3.910 4.170 -0.001 0.000 0.241 63 I C 2.882 179.021 176.117 0.036 0.000 1.075 63 I CA 1.713 63.063 61.300 0.083 0.000 1.334 63 I CB -0.673 37.360 38.000 0.055 0.000 1.040 63 I HN 0.376 nan 8.210 nan 0.000 0.405 64 R N -0.109 120.335 120.500 -0.095 0.000 2.094 64 R HA -0.265 4.074 4.340 -0.001 0.000 0.239 64 R C 2.441 178.743 176.300 0.004 0.000 1.137 64 R CA 2.288 58.214 56.100 -0.291 0.000 0.943 64 R CB -0.877 29.078 30.300 -0.575 0.000 0.850 64 R HN 0.365 nan 8.270 nan 0.000 0.433 65 Y N 1.230 121.453 120.300 -0.127 0.000 2.097 65 Y HA -0.282 4.267 4.550 -0.001 0.000 0.282 65 Y C 2.379 178.200 175.900 -0.131 0.000 1.152 65 Y CA 1.757 59.767 58.100 -0.150 0.000 1.136 65 Y CB -0.450 37.807 38.460 -0.339 0.000 0.975 65 Y HN 0.146 nan 8.280 nan 0.000 0.498 66 H N -0.064 118.914 119.070 -0.153 0.000 2.457 66 H HA -0.100 4.455 4.556 -0.001 0.000 0.294 66 H C 2.452 177.683 175.328 -0.161 0.000 1.064 66 H CA 1.561 57.456 56.048 -0.255 0.000 1.330 66 H CB -0.329 29.379 29.762 -0.091 0.000 1.395 66 H HN 0.413 nan 8.280 nan 0.000 0.541 67 L N -0.222 121.047 121.223 0.077 0.000 2.027 67 L HA -0.151 4.189 4.340 -0.001 0.000 0.206 67 L C 2.585 179.496 176.870 0.069 0.000 1.074 67 L CA 0.650 55.562 54.840 0.120 0.000 0.745 67 L CB -0.341 41.893 42.059 0.292 0.000 0.898 67 L HN 0.062 nan 8.230 nan 0.000 0.433 68 V N -0.182 119.783 119.914 0.086 0.000 2.233 68 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 68 V C 2.680 178.719 176.094 -0.093 0.000 1.050 68 V CA 1.785 64.100 62.300 0.026 0.000 1.010 68 V CB -0.700 31.171 31.823 0.080 0.000 0.637 68 V HN 0.433 nan 8.190 nan 0.000 0.444 69 R N -0.703 119.651 120.500 -0.243 0.000 2.096 69 R HA -0.212 4.128 4.340 -0.001 0.000 0.240 69 R C 2.368 178.607 176.300 -0.101 0.000 1.139 69 R CA 2.000 57.969 56.100 -0.217 0.000 0.952 69 R CB -1.308 28.778 30.300 -0.357 0.000 0.854 69 R HN 0.507 nan 8.270 nan 0.000 0.436 70 C N 0.201 119.457 119.300 -0.073 0.000 2.413 70 C HA -0.096 4.364 4.460 -0.001 0.000 0.276 70 C C 2.926 177.902 174.990 -0.025 0.000 1.236 70 C CA 0.657 59.656 59.018 -0.032 0.000 1.735 70 C CB -0.837 26.895 27.740 -0.013 0.000 2.031 70 C HN 0.274 nan 8.230 nan 0.000 0.474 71 V N 0.355 120.252 119.914 -0.029 0.000 2.233 71 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 71 V C 2.456 178.531 176.094 -0.032 0.000 1.050 71 V CA 2.123 64.405 62.300 -0.031 0.000 1.010 71 V CB -1.001 30.792 31.823 -0.050 0.000 0.637 71 V HN 0.600 nan 8.190 nan 0.000 0.444 72 Q N -0.540 119.237 119.800 -0.039 0.000 2.268 72 Q HA -0.280 4.060 4.340 -0.001 0.000 0.210 72 Q C 1.884 177.873 176.000 -0.019 0.000 0.988 72 Q CA 1.714 57.499 55.803 -0.030 0.000 0.883 72 Q CB -0.166 28.553 28.738 -0.032 0.000 0.911 72 Q HN 0.519 nan 8.270 nan 0.000 0.430 73 E N -0.683 119.505 120.200 -0.019 0.000 2.437 73 E HA 0.112 4.461 4.350 -0.001 0.000 0.189 73 E C 0.178 176.776 176.600 -0.003 0.000 1.054 73 E CA 0.319 56.715 56.400 -0.007 0.000 0.874 73 E CB 0.082 29.780 29.700 -0.004 0.000 1.011 73 E HN 0.406 nan 8.360 nan 0.000 0.474 74 G N 0.192 108.987 108.800 -0.008 0.000 2.272 74 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.280 74 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.280 74 G C 0.206 175.107 174.900 0.000 0.000 1.067 74 G CA 0.186 45.283 45.100 -0.005 0.000 0.902 74 G HN 0.507 nan 8.290 nan 0.000 0.500 75 A N 0.004 122.824 122.820 0.000 0.000 2.310 75 A HA 0.863 5.182 4.320 -0.001 0.000 0.299 75 A C 0.857 178.450 177.584 0.015 0.000 1.147 75 A CA 0.639 52.682 52.037 0.009 0.000 0.818 75 A CB 0.773 19.778 19.000 0.009 0.000 1.096 75 A HN 1.985 nan 8.150 nan 0.000 0.495 76 S N 1.178 116.892 115.700 0.023 0.000 2.632 76 S HA 0.264 4.734 4.470 -0.001 0.000 0.271 76 S C 0.200 174.834 174.600 0.057 0.000 1.260 76 S CA -0.224 57.995 58.200 0.030 0.000 1.010 76 S CB 1.005 64.221 63.200 0.027 0.000 0.965 76 S HN 0.577 nan 8.310 nan 0.000 0.534 77 D N 0.938 121.381 120.400 0.071 0.000 2.178 77 D HA -0.035 4.605 4.640 -0.001 0.000 0.201 77 D C 1.657 178.066 176.300 0.180 0.000 0.980 77 D CA 1.238 55.322 54.000 0.139 0.000 0.842 77 D CB -0.181 40.696 40.800 0.128 0.000 0.948 77 D HN 0.695 nan 8.370 nan 0.000 0.472 78 E N 0.536 120.797 120.200 0.102 0.000 2.072 78 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 78 E C 1.967 178.634 176.600 0.112 0.000 0.985 78 E CA 0.783 57.238 56.400 0.091 0.000 0.801 78 E CB -0.113 29.613 29.700 0.042 0.000 0.750 78 E HN 0.407 nan 8.360 nan 0.000 0.452 79 E N 0.209 120.459 120.200 0.082 0.000 2.017 79 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 79 E C 2.150 178.793 176.600 0.072 0.000 0.997 79 E CA 1.031 57.470 56.400 0.064 0.000 0.804 79 E CB -0.195 29.529 29.700 0.041 0.000 0.757 79 E HN 0.218 nan 8.360 nan 0.000 0.448 80 I N 0.230 120.845 120.570 0.074 0.000 2.151 80 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 80 I C 2.139 178.261 176.117 0.009 0.000 1.080 80 I CA 1.254 62.572 61.300 0.031 0.000 1.339 80 I CB -0.243 37.770 38.000 0.021 0.000 1.039 80 I HN 0.076 nan 8.210 nan 0.000 0.409 81 F N 0.861 120.823 119.950 0.020 0.000 2.325 81 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 81 F C 2.473 178.283 175.800 0.017 0.000 1.090 81 F CA 1.234 59.247 58.000 0.021 0.000 1.392 81 F CB -0.114 38.897 39.000 0.018 0.000 1.053 81 F HN 0.045 nan 8.300 nan 0.000 0.521 82 E N -0.504 119.804 120.200 0.181 0.000 2.274 82 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 82 E C 2.257 178.895 176.600 0.063 0.000 0.996 82 E CA 0.654 57.121 56.400 0.111 0.000 0.840 82 E CB -0.052 29.695 29.700 0.078 0.000 0.772 82 E HN 0.387 nan 8.360 nan 0.000 0.491 83 A N 0.763 123.606 122.820 0.038 0.000 1.874 83 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 83 A C 2.073 179.649 177.584 -0.013 0.000 1.189 83 A CA 0.608 52.648 52.037 0.006 0.000 0.615 83 A CB -0.443 18.553 19.000 -0.008 0.000 0.830 83 A HN 0.136 nan 8.150 nan 0.000 0.443 84 L N -0.263 120.929 121.223 -0.052 0.000 2.131 84 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 84 L C 1.840 178.700 176.870 -0.017 0.000 1.092 84 L CA 1.203 55.992 54.840 -0.086 0.000 0.759 84 L CB -0.621 41.283 42.059 -0.257 0.000 0.903 84 L HN 0.292 nan 8.230 nan 0.000 0.435 85 D N 0.243 120.666 120.400 0.038 0.000 2.178 85 D HA -0.140 4.500 4.640 -0.001 0.000 0.201 85 D C 2.261 178.582 176.300 0.036 0.000 0.980 85 D CA 1.151 55.189 54.000 0.064 0.000 0.842 85 D CB 0.048 40.902 40.800 0.089 0.000 0.948 85 D HN 0.331 nan 8.370 nan 0.000 0.472 86 I N 0.888 121.472 120.570 0.024 0.000 2.163 86 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 86 I C 2.486 178.607 176.117 0.007 0.000 1.081 86 I CA 0.924 62.233 61.300 0.015 0.000 1.353 86 I CB -0.238 37.767 38.000 0.010 0.000 1.054 86 I HN -0.078 nan 8.210 nan 0.000 0.407 87 A N 0.866 123.686 122.820 -0.001 0.000 1.908 87 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 87 A C 2.396 179.981 177.584 0.002 0.000 1.181 87 A CA 1.491 53.524 52.037 -0.006 0.000 0.627 87 A CB -0.959 18.031 19.000 -0.017 0.000 0.818 87 A HN 0.440 nan 8.150 nan 0.000 0.445 88 L N -0.329 120.900 121.223 0.010 0.000 2.012 88 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 88 L C 2.517 179.400 176.870 0.022 0.000 1.073 88 L CA 1.859 56.712 54.840 0.022 0.000 0.748 88 L CB -0.289 41.792 42.059 0.036 0.000 0.891 88 L HN 0.295 nan 8.230 nan 0.000 0.431 89 V N -0.942 118.985 119.914 0.022 0.000 2.323 89 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 89 V C 2.393 178.495 176.094 0.013 0.000 1.041 89 V CA 1.427 63.739 62.300 0.019 0.000 1.025 89 V CB 0.022 31.858 31.823 0.020 0.000 0.656 89 V HN 0.258 nan 8.190 nan 0.000 0.451 90 V N 0.870 120.789 119.914 0.009 0.000 2.307 90 V HA -0.115 4.004 4.120 -0.001 0.000 0.245 90 V C 2.583 178.679 176.094 0.002 0.000 1.045 90 V CA 2.155 64.457 62.300 0.004 0.000 1.024 90 V CB -1.298 30.525 31.823 0.000 0.000 0.651 90 V HN 0.598 nan 8.190 nan 0.000 0.449 91 G N -1.063 107.738 108.800 0.000 0.000 2.484 91 G HA2 0.375 4.335 3.960 -0.001 0.000 0.218 91 G HA3 0.375 4.335 3.960 -0.001 0.000 0.218 91 G C 0.821 175.724 174.900 0.004 0.000 1.130 91 G CA 0.879 45.977 45.100 -0.003 0.000 0.784 91 G HN 1.094 nan 8.290 nan 0.000 0.543 92 G N -0.841 107.966 108.800 0.012 0.000 2.655 92 G HA2 0.048 4.008 3.960 -0.001 0.000 0.680 92 G HA3 0.048 4.008 3.960 -0.001 0.000 0.680 92 G C 0.980 175.896 174.900 0.027 0.000 1.302 92 G CA 0.454 45.565 45.100 0.018 0.000 0.872 92 G HN 1.071 nan 8.290 nan 0.000 0.540 93 S N -0.735 114.982 115.700 0.029 0.000 2.453 93 S HA -0.038 4.432 4.470 -0.001 0.000 0.231 93 S C 2.523 177.150 174.600 0.045 0.000 1.005 93 S CA 1.789 60.011 58.200 0.036 0.000 0.949 93 S CB -0.514 62.704 63.200 0.031 0.000 0.774 93 S HN 1.527 nan 8.310 nan 0.000 0.510 94 I N 1.346 121.942 120.570 0.043 0.000 2.567 94 I HA -0.050 4.119 4.170 -0.001 0.000 0.257 94 I C 2.267 178.442 176.117 0.097 0.000 1.184 94 I CA 0.909 62.244 61.300 0.059 0.000 1.451 94 I CB -0.832 37.197 38.000 0.049 0.000 1.089 94 I HN 0.312 nan 8.210 nan 0.000 0.441 95 V N -0.457 119.505 119.914 0.080 0.000 3.461 95 V HA 0.038 4.158 4.120 -0.001 0.000 0.267 95 V C 2.132 178.310 176.094 0.139 0.000 1.186 95 V CA 0.819 63.187 62.300 0.114 0.000 1.154 95 V CB -0.605 31.242 31.823 0.040 0.000 0.802 95 V HN 0.457 nan 8.190 nan 0.000 0.474 96 I N 0.766 121.392 120.570 0.094 0.000 2.264 96 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 96 I C -0.113 176.040 176.117 0.060 0.000 1.111 96 I CA 1.671 63.014 61.300 0.073 0.000 1.382 96 I CB -1.340 36.694 38.000 0.055 0.000 1.060 96 I HN 0.388 nan 8.210 nan 0.000 0.418 97 P HA -0.115 nan 4.420 nan 0.000 0.221 97 P C 1.138 178.372 177.300 -0.110 0.000 1.150 97 P CA 1.479 64.554 63.100 -0.042 0.000 0.800 97 P CB -0.012 31.637 31.700 -0.085 0.000 0.787 98 H N -1.713 117.365 119.070 0.013 0.000 2.372 98 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 98 H C 1.785 177.114 175.328 0.002 0.000 1.065 98 H CA 0.827 56.879 56.048 0.007 0.000 1.364 98 H CB -0.844 28.919 29.762 0.002 0.000 1.406 98 H HN -0.023 nan 8.280 nan 0.000 0.521 99 L N 0.900 122.189 121.223 0.109 0.000 1.989 99 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 99 L C 2.413 179.305 176.870 0.037 0.000 1.071 99 L CA 1.666 56.528 54.840 0.037 0.000 0.749 99 L CB -0.486 41.593 42.059 0.033 0.000 0.890 99 L HN 0.078 nan 8.230 nan 0.000 0.431 100 R N -0.664 119.865 120.500 0.048 0.000 2.119 100 R HA -0.221 4.119 4.340 -0.001 0.000 0.246 100 R C 2.392 178.720 176.300 0.047 0.000 1.146 100 R CA 2.188 58.318 56.100 0.050 0.000 0.962 100 R CB -0.174 30.142 30.300 0.027 0.000 0.863 100 R HN 0.412 nan 8.270 nan 0.000 0.442 101 R N -1.057 119.459 120.500 0.025 0.000 2.210 101 R HA 0.084 4.424 4.340 -0.001 0.000 0.203 101 R C 2.123 178.474 176.300 0.085 0.000 1.010 101 R CA 0.677 56.799 56.100 0.037 0.000 1.008 101 R CB 0.100 30.393 30.300 -0.013 0.000 0.923 101 R HN 0.220 nan 8.270 nan 0.000 0.469 102 A N 0.732 123.595 122.820 0.073 0.000 1.968 102 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 102 A C 2.201 179.856 177.584 0.118 0.000 1.169 102 A CA 0.982 53.076 52.037 0.096 0.000 0.638 102 A CB -0.238 18.780 19.000 0.031 0.000 0.812 102 A HN 0.071 nan 8.150 nan 0.000 0.446 103 V N -0.088 119.875 119.914 0.081 0.000 2.358 103 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 103 V C 2.813 178.992 176.094 0.140 0.000 1.047 103 V CA 1.867 64.242 62.300 0.125 0.000 1.035 103 V CB -1.431 30.512 31.823 0.200 0.000 0.658 103 V HN 0.581 nan 8.190 nan 0.000 0.452 104 G N -0.854 108.026 108.800 0.133 0.000 2.418 104 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 104 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 104 G C 1.557 176.547 174.900 0.149 0.000 1.158 104 G CA 0.932 46.104 45.100 0.119 0.000 0.771 104 G HN 0.459 nan 8.290 nan 0.000 0.545 105 F N 0.796 120.768 119.950 0.037 0.000 2.134 105 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 105 F C 2.287 178.109 175.800 0.037 0.000 1.097 105 F CA 0.970 58.998 58.000 0.046 0.000 1.264 105 F CB -0.300 38.737 39.000 0.063 0.000 1.001 105 F HN 0.108 nan 8.300 nan 0.000 0.479 106 L N 1.183 122.450 121.223 0.074 0.000 2.012 106 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 106 L C 2.543 179.363 176.870 -0.083 0.000 1.073 106 L CA 2.482 57.305 54.840 -0.028 0.000 0.748 106 L CB -1.228 40.869 42.059 0.063 0.000 0.891 106 L HN 0.468 nan 8.230 nan 0.000 0.431 107 E N -0.944 119.241 120.200 -0.025 0.000 2.150 107 E HA -0.298 4.052 4.350 -0.001 0.000 0.193 107 E C 1.989 178.532 176.600 -0.094 0.000 0.985 107 E CA 1.322 57.700 56.400 -0.036 0.000 0.814 107 E CB -0.635 29.068 29.700 0.005 0.000 0.752 107 E HN 0.729 nan 8.360 nan 0.000 0.466 108 E N 1.059 121.183 120.200 -0.126 0.000 2.110 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 108 E C 2.234 178.674 176.600 -0.266 0.000 0.988 108 E CA 1.043 57.344 56.400 -0.164 0.000 0.804 108 E CB -0.052 29.557 29.700 -0.152 0.000 0.745 108 E HN 0.397 nan 8.360 nan 0.000 0.458 109 L N 0.246 121.245 121.223 -0.373 0.000 2.027 109 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 109 L C 2.754 179.473 176.870 -0.252 0.000 1.074 109 L CA 0.892 55.490 54.840 -0.404 0.000 0.745 109 L CB -0.402 41.402 42.059 -0.426 0.000 0.898 109 L HN 0.072 nan 8.230 nan 0.000 0.433 110 R N 0.307 120.705 120.500 -0.170 0.000 2.189 110 R HA -0.129 4.210 4.340 -0.001 0.000 0.223 110 R C 1.212 177.449 176.300 -0.105 0.000 1.092 110 R CA 0.594 56.626 56.100 -0.113 0.000 0.989 110 R CB -0.529 29.730 30.300 -0.068 0.000 0.876 110 R HN 0.209 nan 8.270 nan 0.000 0.457 111 E N 0.253 120.385 120.200 -0.114 0.000 2.424 111 E HA 0.074 4.423 4.350 -0.001 0.000 0.237 111 E C 0.721 177.255 176.600 -0.111 0.000 1.381 111 E CA 0.215 56.559 56.400 -0.093 0.000 1.587 111 E CB -0.256 29.398 29.700 -0.077 0.000 1.398 111 E HN 0.184 nan 8.360 nan 0.000 0.439 112 M N -1.318 118.206 119.600 -0.126 0.000 1.968 112 M HA 0.133 4.612 4.480 -0.001 0.000 0.349 112 M C 0.830 177.066 176.300 -0.106 0.000 0.870 112 M CA 0.021 55.240 55.300 -0.135 0.000 1.157 112 M CB 0.707 33.177 32.600 -0.217 0.000 2.210 112 M HN 0.051 nan 8.290 nan 0.000 0.760 113 E N 1.206 121.347 120.200 -0.099 0.000 2.502 113 E HA -0.000 4.350 4.350 -0.001 0.000 0.194 113 E C 1.087 177.654 176.600 -0.055 0.000 1.062 113 E CA 0.543 56.899 56.400 -0.074 0.000 0.867 113 E CB 0.354 30.012 29.700 -0.070 0.000 0.888 113 E HN 0.389 nan 8.360 nan 0.000 0.510 114 K N -0.495 119.872 120.400 -0.055 0.000 2.391 114 K HA 0.127 4.447 4.320 -0.001 0.000 0.197 114 K C 1.035 177.612 176.600 -0.037 0.000 1.087 114 K CA 0.148 56.410 56.287 -0.041 0.000 1.012 114 K CB 0.488 32.964 32.500 -0.039 0.000 0.925 114 K HN -0.064 nan 8.250 nan 0.000 0.547 115 N N -0.114 118.559 118.700 -0.044 0.000 2.499 115 N HA 0.104 4.844 4.740 -0.001 0.000 0.182 115 N C 0.362 175.852 175.510 -0.034 0.000 1.034 115 N CA 0.873 53.901 53.050 -0.037 0.000 0.882 115 N CB 1.048 39.510 38.487 -0.041 0.000 1.125 115 N HN 0.190 nan 8.380 nan 0.000 0.436 116 G N 0.000 108.774 108.800 -0.044 0.000 5.446 116 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 116 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 116 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925