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 1hus_1_A DATA FIRST_RESID 9 DATA SEQUENCE RDVLPDPIYN SKLVTRLINK IXIDGKKSKA QKILYTAFDI IRERTGKDPX DATA SEQUENCE EVFEQALKNV XPVLEVRARR VGGANYQVPV EVRPDRRVSL GLRWLVQYAR DATA SEQUENCE LRNEKTXEER LANEIXDAAN NTGAAVKKRE DTHKXAEAN 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.301 176.300 0.002 0.000 0.893 9 R CA 0.000 56.100 56.100 0.000 0.000 0.921 9 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 10 D N -0.079 120.322 120.400 0.003 0.000 2.639 10 D HA 0.633 5.275 4.640 0.002 0.000 0.271 10 D C -1.256 175.048 176.300 0.006 0.000 1.254 10 D CA -0.443 53.560 54.000 0.005 0.000 0.810 10 D CB 2.059 42.864 40.800 0.007 0.000 1.351 10 D HN 0.252 nan 8.370 nan 0.000 0.427 11 V N -0.197 119.723 119.914 0.010 0.000 3.158 11 V HA 0.768 4.889 4.120 0.002 0.000 0.315 11 V C -1.418 174.685 176.094 0.014 0.000 1.148 11 V CA -0.727 61.579 62.300 0.010 0.000 1.042 11 V CB 1.576 33.404 31.823 0.009 0.000 1.101 11 V HN 0.519 nan 8.190 nan 0.000 0.448 12 L N 2.584 123.816 121.223 0.014 0.000 2.307 12 L HA 0.677 5.018 4.340 0.002 0.000 0.282 12 L C -2.372 174.515 176.870 0.028 0.000 1.051 12 L CA -1.782 53.069 54.840 0.019 0.000 0.804 12 L CB 1.044 43.112 42.059 0.014 0.000 1.197 12 L HN 0.597 nan 8.230 nan 0.000 0.431 13 P HA 0.077 nan 4.420 nan 0.000 0.271 13 P C -1.050 176.287 177.300 0.062 0.000 1.220 13 P CA -0.401 62.730 63.100 0.053 0.000 0.768 13 P CB 0.274 32.004 31.700 0.050 0.000 0.848 14 D N 5.625 126.079 120.400 0.091 0.000 2.449 14 D HA -0.031 4.610 4.640 0.002 0.000 0.236 14 D C -1.614 174.747 176.300 0.100 0.000 1.149 14 D CA -1.131 52.945 54.000 0.127 0.000 0.878 14 D CB 0.406 41.338 40.800 0.220 0.000 1.198 14 D HN 0.160 nan 8.370 nan 0.000 0.446 15 P HA -0.170 nan 4.420 nan 0.000 0.213 15 P C 1.934 179.181 177.300 -0.088 0.000 1.170 15 P CA 1.095 64.191 63.100 -0.007 0.000 0.898 15 P CB 0.167 31.855 31.700 -0.019 0.000 0.787 16 I N -1.971 118.480 120.570 -0.198 0.000 2.163 16 I HA -0.233 3.938 4.170 0.002 0.000 0.240 16 I C 2.354 178.180 176.117 -0.485 0.000 1.081 16 I CA 1.703 62.718 61.300 -0.474 0.000 1.353 16 I CB -0.856 36.584 38.000 -0.933 0.000 1.054 16 I HN -0.134 nan 8.210 nan 0.000 0.407 17 Y N -0.053 120.257 120.300 0.016 0.000 2.466 17 Y HA 0.122 4.673 4.550 0.002 0.000 0.272 17 Y C 0.897 176.833 175.900 0.061 0.000 1.169 17 Y CA -0.045 58.095 58.100 0.066 0.000 1.285 17 Y CB -0.389 38.154 38.460 0.140 0.000 1.078 17 Y HN 0.237 nan 8.280 nan 0.000 0.523 18 N N 0.478 119.254 118.700 0.127 0.000 2.721 18 N HA -0.226 4.516 4.740 0.002 0.000 0.249 18 N C -0.705 174.884 175.510 0.132 0.000 1.072 18 N CA 0.825 53.932 53.050 0.096 0.000 0.710 18 N CB -0.916 37.606 38.487 0.059 0.000 0.993 18 N HN 0.158 nan 8.380 nan 0.000 0.547 19 S N -0.753 115.050 115.700 0.171 0.000 2.478 19 S HA 0.431 4.903 4.470 0.002 0.000 0.312 19 S C 1.035 175.702 174.600 0.112 0.000 1.094 19 S CA -0.733 57.562 58.200 0.158 0.000 1.081 19 S CB 1.115 64.440 63.200 0.208 0.000 1.007 19 S HN 0.307 nan 8.310 nan 0.000 0.475 20 K N 3.643 124.098 120.400 0.092 0.000 2.062 20 K HA 0.085 4.406 4.320 0.002 0.000 0.205 20 K C 1.775 178.420 176.600 0.075 0.000 1.051 20 K CA 0.869 57.197 56.287 0.067 0.000 0.941 20 K CB -0.228 32.305 32.500 0.054 0.000 0.719 20 K HN 0.592 nan 8.250 nan 0.000 0.440 21 L N 1.027 122.321 121.223 0.118 0.000 2.043 21 L HA -0.248 4.093 4.340 0.002 0.000 0.212 21 L C 2.256 179.213 176.870 0.145 0.000 1.075 21 L CA 1.214 56.162 54.840 0.180 0.000 0.752 21 L CB -0.409 41.845 42.059 0.324 0.000 0.891 21 L HN 0.035 nan 8.230 nan 0.000 0.432 22 V N -1.144 118.808 119.914 0.065 0.000 2.515 22 V HA -0.263 3.858 4.120 0.002 0.000 0.250 22 V C 2.429 178.454 176.094 -0.116 0.000 1.058 22 V CA 2.120 64.341 62.300 -0.132 0.000 1.064 22 V CB -0.565 31.190 31.823 -0.114 0.000 0.675 22 V HN 0.476 nan 8.190 nan 0.000 0.461 23 T N -0.388 114.149 114.554 -0.029 0.000 2.732 23 T HA -0.107 4.244 4.350 0.002 0.000 0.261 23 T C 2.079 176.755 174.700 -0.039 0.000 1.040 23 T CA 1.027 63.105 62.100 -0.036 0.000 1.145 23 T CB -0.211 68.657 68.868 -0.000 0.000 0.866 23 T HN 0.369 nan 8.240 nan 0.000 0.427 24 R N 0.610 121.107 120.500 -0.006 0.000 2.154 24 R HA -0.116 4.225 4.340 0.002 0.000 0.248 24 R C 2.284 178.576 176.300 -0.014 0.000 1.155 24 R CA 1.126 57.226 56.100 -0.000 0.000 0.979 24 R CB -0.712 29.605 30.300 0.028 0.000 0.869 24 R HN 0.292 nan 8.270 nan 0.000 0.452 25 L N 0.568 121.773 121.223 -0.030 0.000 2.162 25 L HA 0.043 4.384 4.340 0.002 0.000 0.205 25 L C 2.001 178.797 176.870 -0.122 0.000 1.086 25 L CA 1.220 56.025 54.840 -0.059 0.000 0.778 25 L CB -0.088 41.910 42.059 -0.102 0.000 0.928 25 L HN -0.007 nan 8.230 nan 0.000 0.446 26 I N 0.157 120.626 120.570 -0.168 0.000 2.756 26 I HA -0.228 3.944 4.170 0.002 0.000 0.262 26 I C 1.844 177.894 176.117 -0.111 0.000 1.225 26 I CA 0.460 61.650 61.300 -0.184 0.000 1.472 26 I CB -0.428 37.444 38.000 -0.214 0.000 1.094 26 I HN 0.368 nan 8.210 nan 0.000 0.454 27 N N 1.125 119.779 118.700 -0.078 0.000 2.062 27 N HA -0.128 4.614 4.740 0.002 0.000 0.191 27 N C 1.693 177.176 175.510 -0.046 0.000 1.042 27 N CA 1.170 54.188 53.050 -0.052 0.000 0.845 27 N CB -0.230 38.234 38.487 -0.037 0.000 1.024 27 N HN 0.266 nan 8.380 nan 0.000 0.424 28 K N 0.521 120.897 120.400 -0.040 0.000 2.280 28 K HA 0.003 4.324 4.320 0.002 0.000 0.202 28 K C 1.223 177.802 176.600 -0.036 0.000 1.047 28 K CA 0.422 56.690 56.287 -0.031 0.000 0.942 28 K CB 0.077 32.565 32.500 -0.020 0.000 0.739 28 K HN 0.264 nan 8.250 nan 0.000 0.457 32 D N 4.913 125.304 120.400 -0.015 0.000 3.012 32 D HA -0.179 4.462 4.640 0.002 0.000 0.222 32 D C 1.203 177.496 176.300 -0.013 0.000 1.167 32 D CA 2.010 56.003 54.000 -0.012 0.000 0.854 32 D CB -0.745 40.049 40.800 -0.010 0.000 1.107 32 D HN 1.408 nan 8.370 nan 0.000 0.421 33 G N 0.019 108.810 108.800 -0.015 0.000 2.166 33 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 33 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 33 G C 0.186 175.077 174.900 -0.016 0.000 0.986 33 G CA 0.716 45.807 45.100 -0.015 0.000 0.683 33 G HN 0.362 nan 8.290 nan 0.000 0.527 34 K N 0.386 120.775 120.400 -0.018 0.000 2.180 34 K HA 0.362 4.684 4.320 0.002 0.000 0.250 34 K C 1.018 177.603 176.600 -0.025 0.000 1.135 34 K CA -0.311 55.965 56.287 -0.017 0.000 1.037 34 K CB 1.441 33.932 32.500 -0.015 0.000 1.624 34 K HN 0.310 nan 8.250 nan 0.000 0.382 35 K N 1.698 122.083 120.400 -0.024 0.000 2.062 35 K HA -0.138 4.183 4.320 0.002 0.000 0.205 35 K C 1.935 178.516 176.600 -0.032 0.000 1.051 35 K CA 1.701 57.968 56.287 -0.033 0.000 0.941 35 K CB 0.044 32.529 32.500 -0.025 0.000 0.719 35 K HN 0.407 nan 8.250 nan 0.000 0.440 36 S N 0.529 116.220 115.700 -0.015 0.000 2.382 36 S HA -0.203 4.268 4.470 0.002 0.000 0.228 36 S C 2.065 176.659 174.600 -0.010 0.000 1.027 36 S CA 1.313 59.512 58.200 -0.002 0.000 0.991 36 S CB -0.380 62.823 63.200 0.005 0.000 0.823 36 S HN 0.368 nan 8.310 nan 0.000 0.469 37 K N 1.593 121.983 120.400 -0.018 0.000 2.103 37 K HA 0.116 4.438 4.320 0.002 0.000 0.204 37 K C 2.159 178.732 176.600 -0.045 0.000 1.052 37 K CA 1.078 57.352 56.287 -0.021 0.000 0.945 37 K CB -0.580 31.910 32.500 -0.017 0.000 0.722 37 K HN 0.461 nan 8.250 nan 0.000 0.443 38 A N 0.812 123.595 122.820 -0.062 0.000 2.209 38 A HA -0.079 4.242 4.320 0.002 0.000 0.212 38 A C 1.771 179.255 177.584 -0.167 0.000 1.158 38 A CA 0.797 52.776 52.037 -0.098 0.000 0.742 38 A CB -0.112 18.833 19.000 -0.091 0.000 0.790 38 A HN 0.434 nan 8.150 nan 0.000 0.472 39 Q N -0.976 118.735 119.800 -0.148 0.000 2.304 39 Q HA 0.014 4.355 4.340 0.002 0.000 0.204 39 Q C 2.058 177.942 176.000 -0.193 0.000 0.936 39 Q CA 0.738 56.388 55.803 -0.255 0.000 0.878 39 Q CB -0.043 28.643 28.738 -0.086 0.000 0.983 39 Q HN 0.650 nan 8.270 nan 0.000 0.516 40 K N 1.136 121.516 120.400 -0.033 0.000 2.103 40 K HA -0.173 4.148 4.320 0.002 0.000 0.207 40 K C 1.878 178.477 176.600 -0.003 0.000 1.048 40 K CA 1.071 57.380 56.287 0.037 0.000 0.930 40 K CB -0.060 32.458 32.500 0.031 0.000 0.716 40 K HN 0.150 nan 8.250 nan 0.000 0.444 41 I N 1.120 121.652 120.570 -0.063 0.000 2.163 41 I HA -0.287 3.884 4.170 0.002 0.000 0.240 41 I C 2.347 178.404 176.117 -0.099 0.000 1.081 41 I CA 0.700 61.965 61.300 -0.059 0.000 1.353 41 I CB -0.193 37.768 38.000 -0.065 0.000 1.054 41 I HN 0.272 nan 8.210 nan 0.000 0.407 42 L N -0.252 120.821 121.223 -0.249 0.000 2.265 42 L HA -0.236 4.106 4.340 0.002 0.000 0.215 42 L C 2.189 178.831 176.870 -0.381 0.000 1.117 42 L CA 2.076 56.676 54.840 -0.400 0.000 0.782 42 L CB -0.562 41.092 42.059 -0.675 0.000 0.914 42 L HN 0.272 nan 8.230 nan 0.000 0.441 43 Y N -0.545 119.689 120.300 -0.109 0.000 2.436 43 Y HA 0.029 4.580 4.550 0.002 0.000 0.288 43 Y C 2.677 178.636 175.900 0.098 0.000 1.112 43 Y CA 0.884 58.988 58.100 0.007 0.000 1.220 43 Y CB -0.778 37.702 38.460 0.032 0.000 1.073 43 Y HN 0.046 nan 8.280 nan 0.000 0.552 44 T N 0.002 114.673 114.554 0.196 0.000 2.857 44 T HA -0.091 4.260 4.350 0.002 0.000 0.266 44 T C 2.215 177.005 174.700 0.151 0.000 1.048 44 T CA 1.142 63.331 62.100 0.147 0.000 1.139 44 T CB -0.378 68.544 68.868 0.091 0.000 0.874 44 T HN 0.354 nan 8.240 nan 0.000 0.455 45 A N 1.126 124.032 122.820 0.144 0.000 1.877 45 A HA -0.021 4.300 4.320 0.002 0.000 0.216 45 A C 1.875 179.622 177.584 0.270 0.000 1.186 45 A CA 1.278 53.418 52.037 0.171 0.000 0.620 45 A CB -0.968 18.124 19.000 0.153 0.000 0.822 45 A HN 0.427 nan 8.150 nan 0.000 0.443 46 F N 0.774 120.732 119.950 0.013 0.000 2.269 46 F HA -0.117 4.411 4.527 0.002 0.000 0.301 46 F C 1.845 177.687 175.800 0.071 0.000 1.082 46 F CA 1.239 59.246 58.000 0.012 0.000 1.360 46 F CB -0.365 38.633 39.000 -0.003 0.000 1.041 46 F HN 0.260 nan 8.300 nan 0.000 0.512 47 D N -0.320 120.233 120.400 0.256 0.000 2.162 47 D HA -0.049 4.592 4.640 0.002 0.000 0.205 47 D C 2.596 178.955 176.300 0.098 0.000 0.964 47 D CA 0.823 54.920 54.000 0.162 0.000 0.847 47 D CB -0.326 40.560 40.800 0.144 0.000 0.988 47 D HN 0.199 nan 8.370 nan 0.000 0.480 48 I N 0.997 121.623 120.570 0.094 0.000 2.163 48 I HA -0.248 3.923 4.170 0.002 0.000 0.243 48 I C 2.334 178.472 176.117 0.036 0.000 1.085 48 I CA 0.840 62.175 61.300 0.060 0.000 1.347 48 I CB -0.113 37.923 38.000 0.060 0.000 1.044 48 I HN -0.029 nan 8.210 nan 0.000 0.408 49 I N 0.040 120.624 120.570 0.023 0.000 2.264 49 I HA -0.320 3.852 4.170 0.002 0.000 0.248 49 I C 2.763 178.866 176.117 -0.022 0.000 1.111 49 I CA 1.311 62.596 61.300 -0.026 0.000 1.382 49 I CB -0.439 37.493 38.000 -0.113 0.000 1.060 49 I HN 0.208 nan 8.210 nan 0.000 0.418 50 R N 0.907 121.407 120.500 0.000 0.000 2.062 50 R HA -0.169 4.172 4.340 0.002 0.000 0.231 50 R C 2.230 178.540 176.300 0.016 0.000 1.136 50 R CA 1.804 57.911 56.100 0.013 0.000 0.948 50 R CB -0.182 30.147 30.300 0.048 0.000 0.845 50 R HN 0.513 nan 8.270 nan 0.000 0.430 51 E N 0.040 120.255 120.200 0.025 0.000 2.268 51 E HA -0.171 4.181 4.350 0.002 0.000 0.195 51 E C 1.735 178.344 176.600 0.014 0.000 0.995 51 E CA 0.801 57.214 56.400 0.021 0.000 0.836 51 E CB -0.063 29.653 29.700 0.026 0.000 0.763 51 E HN 0.335 nan 8.360 nan 0.000 0.491 52 R N 0.635 121.142 120.500 0.011 0.000 2.189 52 R HA 0.035 4.376 4.340 0.002 0.000 0.203 52 R C 2.260 178.561 176.300 0.001 0.000 1.012 52 R CA 1.500 57.605 56.100 0.007 0.000 1.015 52 R CB 0.119 30.425 30.300 0.009 0.000 0.938 52 R HN 0.274 nan 8.270 nan 0.000 0.472 53 T N -3.425 111.126 114.554 -0.005 0.000 2.990 53 T HA 0.155 4.507 4.350 0.002 0.000 0.250 53 T C 1.430 176.127 174.700 -0.006 0.000 1.041 53 T CA 0.601 62.696 62.100 -0.009 0.000 1.010 53 T CB 0.750 69.605 68.868 -0.021 0.000 1.003 53 T HN 0.313 nan 8.240 nan 0.000 0.499 54 G N 1.846 110.646 108.800 -0.001 0.000 2.187 54 G HA2 -0.242 3.720 3.960 0.002 0.000 0.261 54 G HA3 -0.242 3.720 3.960 0.002 0.000 0.261 54 G C 0.003 174.904 174.900 0.002 0.000 1.000 54 G CA 0.572 45.674 45.100 0.004 0.000 0.718 54 G HN 0.656 nan 8.290 nan 0.000 0.519 55 K N -0.139 120.257 120.400 -0.007 0.000 2.258 55 K HA 0.384 4.705 4.320 0.002 0.000 0.236 55 K C -0.611 175.983 176.600 -0.011 0.000 1.008 55 K CA -0.935 55.347 56.287 -0.009 0.000 0.869 55 K CB 1.250 33.738 32.500 -0.020 0.000 1.171 55 K HN 0.111 nan 8.250 nan 0.000 0.447 56 D N 2.522 122.921 120.400 -0.001 0.000 2.401 56 D HA 0.111 4.752 4.640 0.002 0.000 0.254 56 D C -2.211 174.055 176.300 -0.056 0.000 1.192 56 D CA -1.433 52.574 54.000 0.012 0.000 0.885 56 D CB 0.610 41.432 40.800 0.038 0.000 1.147 56 D HN 0.023 nan 8.370 nan 0.000 0.478 60 V N 2.311 122.192 119.914 -0.056 0.000 2.233 60 V HA -0.274 3.848 4.120 0.002 0.000 0.247 60 V C 2.112 178.196 176.094 -0.017 0.000 1.050 60 V CA 2.416 64.685 62.300 -0.052 0.000 1.010 60 V CB -0.656 31.114 31.823 -0.089 0.000 0.637 60 V HN 0.317 nan 8.190 nan 0.000 0.444 61 F N 1.538 121.372 119.950 -0.194 0.000 2.085 61 F HA -0.277 4.251 4.527 0.002 0.000 0.299 61 F C 2.431 178.208 175.800 -0.039 0.000 1.096 61 F CA 2.371 60.300 58.000 -0.119 0.000 1.227 61 F CB -0.515 38.401 39.000 -0.141 0.000 0.983 61 F HN 0.310 nan 8.300 nan 0.000 0.482 62 E N -0.837 119.203 120.200 -0.266 0.000 2.150 62 E HA -0.250 4.101 4.350 0.002 0.000 0.193 62 E C 2.052 178.515 176.600 -0.228 0.000 0.985 62 E CA 1.001 57.197 56.400 -0.340 0.000 0.814 62 E CB -0.282 29.330 29.700 -0.146 0.000 0.752 62 E HN 0.446 nan 8.360 nan 0.000 0.466 63 Q N 1.305 121.023 119.800 -0.137 0.000 2.016 63 Q HA -0.124 4.218 4.340 0.002 0.000 0.200 63 Q C 2.075 178.016 176.000 -0.097 0.000 0.978 63 Q CA 1.968 57.717 55.803 -0.090 0.000 0.833 63 Q CB -0.437 28.269 28.738 -0.055 0.000 0.895 63 Q HN 0.220 nan 8.270 nan 0.000 0.427 64 A N 0.289 123.054 122.820 -0.092 0.000 1.892 64 A HA -0.194 4.127 4.320 0.002 0.000 0.218 64 A C 2.033 179.560 177.584 -0.096 0.000 1.188 64 A CA 1.698 53.702 52.037 -0.056 0.000 0.631 64 A CB -1.016 17.991 19.000 0.012 0.000 0.822 64 A HN 0.468 nan 8.150 nan 0.000 0.447 65 L N -0.194 120.888 121.223 -0.235 0.000 2.012 65 L HA -0.133 4.209 4.340 0.002 0.000 0.210 65 L C 2.250 179.038 176.870 -0.136 0.000 1.073 65 L CA 2.162 56.857 54.840 -0.241 0.000 0.748 65 L CB -0.687 41.097 42.059 -0.457 0.000 0.891 65 L HN 0.372 nan 8.230 nan 0.000 0.431 66 K N -0.868 119.452 120.400 -0.134 0.000 2.281 66 K HA -0.139 4.183 4.320 0.002 0.000 0.203 66 K C 1.386 177.957 176.600 -0.049 0.000 1.046 66 K CA 1.134 57.373 56.287 -0.081 0.000 0.938 66 K CB -0.005 32.450 32.500 -0.074 0.000 0.737 66 K HN 0.394 nan 8.250 nan 0.000 0.458 67 N N -0.353 118.321 118.700 -0.043 0.000 2.356 67 N HA 0.006 4.747 4.740 0.002 0.000 0.178 67 N C 0.339 175.848 175.510 -0.002 0.000 1.075 67 N CA 0.226 53.258 53.050 -0.029 0.000 0.889 67 N CB 0.556 39.026 38.487 -0.028 0.000 0.999 67 N HN -0.130 nan 8.380 nan 0.000 0.464 71 V N -2.387 117.772 119.914 0.408 0.000 3.612 71 V HA 0.403 4.524 4.120 0.002 0.000 0.268 71 V C 0.134 176.193 176.094 -0.058 0.000 1.365 71 V CA 0.350 62.721 62.300 0.120 0.000 1.044 71 V CB 0.470 32.381 31.823 0.146 0.000 0.820 71 V HN 0.305 nan 8.190 nan 0.000 0.444 72 L N 1.109 122.157 121.223 -0.291 0.000 2.381 72 L HA 0.770 5.111 4.340 0.002 0.000 0.268 72 L C -0.555 176.211 176.870 -0.172 0.000 0.997 72 L CA -0.576 54.096 54.840 -0.280 0.000 0.818 72 L CB 1.768 43.575 42.059 -0.421 0.000 1.310 72 L HN 0.451 nan 8.230 nan 0.000 0.416 73 E N 1.040 121.203 120.200 -0.063 0.000 2.416 73 E HA 0.722 5.073 4.350 0.002 0.000 0.273 73 E C -1.835 174.770 176.600 0.009 0.000 0.935 73 E CA -0.662 55.745 56.400 0.013 0.000 0.784 73 E CB 2.559 32.286 29.700 0.046 0.000 1.301 73 E HN 0.274 nan 8.360 nan 0.000 0.454 74 V N 3.761 123.696 119.914 0.035 0.000 2.350 74 V HA 0.484 4.605 4.120 0.002 0.000 0.285 74 V C -0.514 175.605 176.094 0.041 0.000 1.014 74 V CA -0.561 61.757 62.300 0.030 0.000 0.831 74 V CB 0.896 32.737 31.823 0.031 0.000 1.000 74 V HN 0.577 nan 8.190 nan 0.000 0.433 75 R N 3.722 124.244 120.500 0.037 0.000 2.854 75 R HA 0.894 5.236 4.340 0.002 0.000 0.271 75 R C -0.205 176.121 176.300 0.043 0.000 0.994 75 R CA -0.819 55.304 56.100 0.039 0.000 0.945 75 R CB 1.832 32.153 30.300 0.035 0.000 1.194 75 R HN 0.573 nan 8.270 nan 0.000 0.476 76 A N 1.542 124.386 122.820 0.039 0.000 2.561 76 A HA 0.141 4.463 4.320 0.002 0.000 0.234 76 A C 0.036 177.649 177.584 0.048 0.000 1.055 76 A CA 0.208 52.268 52.037 0.039 0.000 0.756 76 A CB 0.013 19.026 19.000 0.022 0.000 0.986 76 A HN 0.755 nan 8.150 nan 0.000 0.505 77 R N 1.100 121.642 120.500 0.070 0.000 2.985 77 R HA 0.268 4.609 4.340 0.002 0.000 0.259 77 R C -0.974 175.392 176.300 0.110 0.000 1.815 77 R CA -0.332 55.816 56.100 0.079 0.000 1.278 77 R CB 0.378 30.727 30.300 0.083 0.000 1.403 77 R HN 0.823 nan 8.270 nan 0.000 0.534 78 R N 1.518 122.057 120.500 0.064 0.000 2.486 78 R HA 0.126 4.467 4.340 0.002 0.000 0.303 78 R C -0.467 175.899 176.300 0.111 0.000 0.958 78 R CA 0.546 56.680 56.100 0.056 0.000 1.077 78 R CB 0.473 30.787 30.300 0.023 0.000 0.921 78 R HN 0.198 nan 8.270 nan 0.000 0.406 79 V N 2.735 122.767 119.914 0.197 0.000 3.001 79 V HA 0.658 4.780 4.120 0.002 0.000 0.314 79 V C 1.164 177.382 176.094 0.207 0.000 1.099 79 V CA -0.153 62.277 62.300 0.216 0.000 0.989 79 V CB 1.760 33.747 31.823 0.273 0.000 1.040 79 V HN 1.005 nan 8.190 nan 0.000 0.434 80 G N 2.836 111.714 108.800 0.131 0.000 2.652 80 G HA2 -0.169 3.793 3.960 0.002 0.000 0.318 80 G HA3 -0.169 3.793 3.960 0.002 0.000 0.318 80 G C 0.866 175.809 174.900 0.072 0.000 1.295 80 G CA 0.613 45.773 45.100 0.101 0.000 0.999 80 G HN 1.888 nan 8.290 nan 0.000 0.548 81 G N 0.008 108.838 108.800 0.050 0.000 3.575 81 G HA2 0.738 4.699 3.960 0.002 0.000 0.273 81 G HA3 0.738 4.699 3.960 0.002 0.000 0.273 81 G C 0.227 175.111 174.900 -0.027 0.000 1.053 81 G CA 1.324 46.431 45.100 0.013 0.000 0.803 81 G HN 1.687 nan 8.290 nan 0.000 0.528 82 A N 0.081 122.870 122.820 -0.052 0.000 2.322 82 A HA 0.726 5.047 4.320 0.002 0.000 0.327 82 A C -0.481 176.924 177.584 -0.299 0.000 1.134 82 A CA -0.840 51.063 52.037 -0.222 0.000 0.831 82 A CB 1.101 19.869 19.000 -0.386 0.000 1.288 82 A HN 0.107 nan 8.150 nan 0.000 0.472 83 N N 0.558 119.035 118.700 -0.372 0.000 2.437 83 N HA 0.388 5.129 4.740 0.002 0.000 0.259 83 N C -1.960 173.311 175.510 -0.398 0.000 0.983 83 N CA 0.271 53.164 53.050 -0.262 0.000 0.937 83 N CB 0.907 39.314 38.487 -0.134 0.000 1.122 83 N HN 0.520 nan 8.380 nan 0.000 0.499 84 Y N 1.325 121.627 120.300 0.003 0.000 2.402 84 Y HA 0.165 4.716 4.550 0.002 0.000 0.332 84 Y C 0.543 176.445 175.900 0.004 0.000 0.960 84 Y CA -0.820 57.282 58.100 0.003 0.000 1.228 84 Y CB 0.941 39.402 38.460 0.002 0.000 1.120 84 Y HN 0.205 nan 8.280 nan 0.000 0.491 85 Q N 3.028 122.904 119.800 0.127 0.000 2.282 85 Q HA 0.059 4.401 4.340 0.002 0.000 0.276 85 Q C -0.418 175.634 176.000 0.087 0.000 1.198 85 Q CA 0.316 56.168 55.803 0.083 0.000 0.943 85 Q CB 0.727 29.499 28.738 0.057 0.000 1.275 85 Q HN 0.490 nan 8.270 nan 0.000 0.424 86 V N 5.781 125.739 119.914 0.073 0.000 2.960 86 V HA 0.474 4.595 4.120 0.002 0.000 0.315 86 V C -2.266 173.843 176.094 0.026 0.000 1.087 86 V CA -2.256 60.073 62.300 0.049 0.000 0.982 86 V CB 2.611 34.464 31.823 0.051 0.000 1.039 86 V HN 0.590 nan 8.190 nan 0.000 0.437 87 P HA 0.258 nan 4.420 nan 0.000 0.286 87 P C -1.018 176.274 177.300 -0.013 0.000 1.321 87 P CA 0.098 63.194 63.100 -0.007 0.000 0.790 87 P CB 1.040 32.730 31.700 -0.016 0.000 0.897 88 V N 0.467 120.374 119.914 -0.013 0.000 2.680 88 V HA 0.490 4.612 4.120 0.002 0.000 0.309 88 V C 0.020 176.100 176.094 -0.023 0.000 1.052 88 V CA -1.376 60.916 62.300 -0.013 0.000 0.908 88 V CB 1.962 33.785 31.823 -0.000 0.000 1.001 88 V HN 0.336 nan 8.190 nan 0.000 0.431 89 E N 2.450 122.637 120.200 -0.022 0.000 2.406 89 E HA 0.283 4.635 4.350 0.002 0.000 0.258 89 E C -0.181 176.411 176.600 -0.013 0.000 1.043 89 E CA -0.210 56.176 56.400 -0.022 0.000 0.929 89 E CB 1.036 30.728 29.700 -0.014 0.000 0.969 89 E HN 0.721 nan 8.360 nan 0.000 0.462 90 V N 4.667 124.574 119.914 -0.011 0.000 2.963 90 V HA 0.047 4.169 4.120 0.002 0.000 0.306 90 V C 0.817 176.907 176.094 -0.006 0.000 1.077 90 V CA 0.247 62.545 62.300 -0.004 0.000 1.124 90 V CB 0.862 32.688 31.823 0.006 0.000 0.987 90 V HN 0.683 nan 8.190 nan 0.000 0.487 91 R N 3.482 123.975 120.500 -0.012 0.000 2.536 91 R HA 0.307 4.649 4.340 0.002 0.000 0.279 91 R C -1.632 174.658 176.300 -0.018 0.000 1.001 91 R CA -1.661 54.432 56.100 -0.012 0.000 1.027 91 R CB 1.094 31.387 30.300 -0.011 0.000 1.096 91 R HN 0.436 nan 8.270 nan 0.000 0.502 92 P HA -0.295 nan 4.420 nan 0.000 0.219 92 P C 0.382 177.666 177.300 -0.026 0.000 1.159 92 P CA 1.651 64.740 63.100 -0.017 0.000 0.944 92 P CB 0.160 31.853 31.700 -0.011 0.000 0.792 93 D N -2.192 118.194 120.400 -0.024 0.000 2.218 93 D HA -0.145 4.496 4.640 0.002 0.000 0.204 93 D C 2.135 178.408 176.300 -0.046 0.000 0.976 93 D CA 0.728 54.711 54.000 -0.029 0.000 0.853 93 D CB -0.209 40.578 40.800 -0.021 0.000 0.939 93 D HN -0.004 nan 8.370 nan 0.000 0.481 94 R N -0.048 120.423 120.500 -0.049 0.000 2.073 94 R HA 0.004 4.346 4.340 0.002 0.000 0.229 94 R C 2.217 178.451 176.300 -0.111 0.000 1.120 94 R CA 0.740 56.797 56.100 -0.072 0.000 0.967 94 R CB 0.132 30.400 30.300 -0.054 0.000 0.862 94 R HN 0.102 nan 8.270 nan 0.000 0.436 95 R N 0.014 120.463 120.500 -0.085 0.000 2.096 95 R HA -0.134 4.207 4.340 0.002 0.000 0.240 95 R C 2.176 178.393 176.300 -0.137 0.000 1.139 95 R CA 1.841 57.881 56.100 -0.100 0.000 0.952 95 R CB -0.934 29.340 30.300 -0.044 0.000 0.854 95 R HN 0.140 nan 8.270 nan 0.000 0.436 96 V N 1.296 121.150 119.914 -0.099 0.000 2.490 96 V HA -0.215 3.907 4.120 0.002 0.000 0.250 96 V C 2.346 178.370 176.094 -0.116 0.000 1.061 96 V CA 2.008 64.252 62.300 -0.092 0.000 1.064 96 V CB -0.398 31.393 31.823 -0.053 0.000 0.670 96 V HN 0.302 nan 8.190 nan 0.000 0.461 97 S N 0.016 115.635 115.700 -0.135 0.000 2.357 97 S HA -0.019 4.453 4.470 0.002 0.000 0.221 97 S C 1.915 176.353 174.600 -0.270 0.000 1.031 97 S CA 1.236 59.346 58.200 -0.150 0.000 0.982 97 S CB -0.290 62.838 63.200 -0.121 0.000 0.853 97 S HN 0.438 nan 8.310 nan 0.000 0.458 98 L N 1.262 122.236 121.223 -0.416 0.000 1.970 98 L HA -0.122 4.220 4.340 0.002 0.000 0.212 98 L C 2.870 179.210 176.870 -0.883 0.000 1.071 98 L CA 1.471 55.779 54.840 -0.887 0.000 0.751 98 L CB -1.549 39.902 42.059 -1.013 0.000 0.889 98 L HN 0.442 nan 8.230 nan 0.000 0.432 99 G N 0.597 109.100 108.800 -0.495 0.000 2.599 99 G HA2 -0.304 3.658 3.960 0.002 0.000 0.219 99 G HA3 -0.304 3.658 3.960 0.002 0.000 0.219 99 G C 1.553 176.413 174.900 -0.066 0.000 1.193 99 G CA 1.322 46.312 45.100 -0.183 0.000 0.778 99 G HN 0.297 nan 8.290 nan 0.000 0.589 100 L N -0.107 121.076 121.223 -0.066 0.000 2.083 100 L HA -0.039 4.302 4.340 0.002 0.000 0.209 100 L C 2.895 179.775 176.870 0.017 0.000 1.083 100 L CA 1.492 56.352 54.840 0.034 0.000 0.752 100 L CB -0.456 41.629 42.059 0.044 0.000 0.899 100 L HN 0.232 nan 8.230 nan 0.000 0.433 101 R N -0.266 120.180 120.500 -0.090 0.000 2.062 101 R HA -0.181 4.160 4.340 0.002 0.000 0.231 101 R C 2.272 178.632 176.300 0.100 0.000 1.136 101 R CA 1.679 57.745 56.100 -0.056 0.000 0.948 101 R CB -0.284 29.919 30.300 -0.161 0.000 0.845 101 R HN 0.243 nan 8.270 nan 0.000 0.430 102 W N 1.101 122.441 121.300 0.066 0.000 2.335 102 W HA -0.130 4.531 4.660 0.002 0.000 0.311 102 W C 2.065 178.714 176.519 0.218 0.000 1.213 102 W CA 0.646 58.088 57.345 0.162 0.000 1.274 102 W CB -1.106 28.505 29.460 0.252 0.000 1.148 102 W HN 0.176 nan 8.180 nan 0.000 0.498 103 L N -0.356 121.092 121.223 0.375 0.000 2.013 103 L HA -0.260 4.082 4.340 0.002 0.000 0.212 103 L C 2.203 179.203 176.870 0.217 0.000 1.073 103 L CA 1.338 56.350 54.840 0.287 0.000 0.753 103 L CB -1.168 41.033 42.059 0.237 0.000 0.890 103 L HN -0.201 nan 8.230 nan 0.000 0.432 104 V N -1.151 118.850 119.914 0.145 0.000 2.548 104 V HA -0.234 3.887 4.120 0.002 0.000 0.249 104 V C 2.331 178.439 176.094 0.023 0.000 1.055 104 V CA 1.252 63.597 62.300 0.075 0.000 1.065 104 V CB -0.439 31.405 31.823 0.035 0.000 0.681 104 V HN 0.453 nan 8.190 nan 0.000 0.462 105 Q N -0.698 119.079 119.800 -0.037 0.000 2.030 105 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 105 Q C 2.274 178.093 176.000 -0.302 0.000 0.986 105 Q CA 2.372 58.029 55.803 -0.243 0.000 0.843 105 Q CB -0.228 28.222 28.738 -0.479 0.000 0.904 105 Q HN 0.731 nan 8.270 nan 0.000 0.420 106 Y N -0.504 119.845 120.300 0.081 0.000 2.263 106 Y HA -0.086 4.466 4.550 0.002 0.000 0.292 106 Y C 2.267 178.194 175.900 0.045 0.000 1.130 106 Y CA 0.786 58.916 58.100 0.049 0.000 1.179 106 Y CB -0.710 37.776 38.460 0.044 0.000 0.998 106 Y HN 0.150 nan 8.280 nan 0.000 0.532 107 A N 0.298 123.235 122.820 0.195 0.000 1.940 107 A HA -0.257 4.064 4.320 0.002 0.000 0.219 107 A C 2.286 179.917 177.584 0.077 0.000 1.176 107 A CA 1.910 54.022 52.037 0.124 0.000 0.631 107 A CB -0.682 18.382 19.000 0.106 0.000 0.814 107 A HN 0.415 nan 8.150 nan 0.000 0.446 108 R N -0.650 119.878 120.500 0.047 0.000 2.081 108 R HA -0.043 4.298 4.340 0.002 0.000 0.235 108 R C 1.867 178.186 176.300 0.032 0.000 1.131 108 R CA 1.539 57.652 56.100 0.021 0.000 0.960 108 R CB -0.374 29.920 30.300 -0.010 0.000 0.856 108 R HN 0.574 nan 8.270 nan 0.000 0.436 109 L N 0.278 121.531 121.223 0.050 0.000 2.291 109 L HA -0.029 4.312 4.340 0.002 0.000 0.214 109 L C 1.127 178.037 176.870 0.065 0.000 1.120 109 L CA 0.451 55.329 54.840 0.063 0.000 0.799 109 L CB -0.323 41.797 42.059 0.103 0.000 0.925 109 L HN 0.111 nan 8.230 nan 0.000 0.446 110 R N 1.433 121.977 120.500 0.073 0.000 2.980 110 R HA -0.063 4.279 4.340 0.002 0.000 0.285 110 R C 1.032 177.356 176.300 0.040 0.000 1.072 110 R CA 0.649 56.784 56.100 0.057 0.000 1.203 110 R CB 0.030 30.365 30.300 0.059 0.000 1.163 110 R HN 0.249 nan 8.270 nan 0.000 0.545 111 N N 0.165 118.884 118.700 0.032 0.000 2.220 111 N HA -0.027 4.714 4.740 0.002 0.000 0.195 111 N C -0.549 174.975 175.510 0.022 0.000 1.123 111 N CA 0.078 53.142 53.050 0.024 0.000 0.874 111 N CB 0.219 38.718 38.487 0.020 0.000 0.995 111 N HN 0.341 nan 8.380 nan 0.000 0.498 112 E N 1.233 121.448 120.200 0.025 0.000 2.436 112 E HA 0.025 4.377 4.350 0.002 0.000 0.262 112 E C 0.800 177.412 176.600 0.020 0.000 1.063 112 E CA 0.156 56.570 56.400 0.022 0.000 0.944 112 E CB 0.707 30.423 29.700 0.026 0.000 0.950 112 E HN 0.200 nan 8.360 nan 0.000 0.444 113 K N 0.029 120.440 120.400 0.018 0.000 2.283 113 K HA 0.008 4.329 4.320 0.002 0.000 0.202 113 K C 0.693 177.303 176.600 0.016 0.000 1.048 113 K CA 0.875 57.172 56.287 0.016 0.000 0.948 113 K CB 0.046 32.554 32.500 0.014 0.000 0.742 113 K HN 0.242 nan 8.250 nan 0.000 0.458 117 E N 1.555 121.778 120.200 0.038 0.000 2.072 117 E HA 0.018 4.369 4.350 0.002 0.000 0.191 117 E C 2.186 178.811 176.600 0.041 0.000 0.985 117 E CA 1.325 57.748 56.400 0.039 0.000 0.801 117 E CB 0.094 29.813 29.700 0.031 0.000 0.750 117 E HN 0.121 nan 8.360 nan 0.000 0.452 118 R N 0.268 120.792 120.500 0.040 0.000 2.115 118 R HA -0.040 4.302 4.340 0.002 0.000 0.230 118 R C 2.313 178.648 176.300 0.059 0.000 1.111 118 R CA 0.642 56.769 56.100 0.046 0.000 0.976 118 R CB -0.034 30.290 30.300 0.040 0.000 0.870 118 R HN 0.225 nan 8.270 nan 0.000 0.445 119 L N -0.094 121.164 121.223 0.057 0.000 2.095 119 L HA -0.013 4.328 4.340 0.002 0.000 0.204 119 L C 2.213 179.136 176.870 0.089 0.000 1.080 119 L CA 1.387 56.270 54.840 0.072 0.000 0.759 119 L CB -0.562 41.529 42.059 0.053 0.000 0.914 119 L HN 0.272 nan 8.230 nan 0.000 0.439 120 A N 0.703 123.570 122.820 0.079 0.000 1.851 120 A HA -0.269 4.052 4.320 0.002 0.000 0.216 120 A C 1.885 179.503 177.584 0.056 0.000 1.195 120 A CA 2.110 54.190 52.037 0.072 0.000 0.622 120 A CB -0.770 18.267 19.000 0.062 0.000 0.831 120 A HN 0.538 nan 8.150 nan 0.000 0.444 121 N N -0.327 118.403 118.700 0.050 0.000 2.084 121 N HA -0.175 4.567 4.740 0.002 0.000 0.190 121 N C 1.690 177.231 175.510 0.051 0.000 1.030 121 N CA 1.680 54.755 53.050 0.042 0.000 0.849 121 N CB -0.571 37.938 38.487 0.036 0.000 1.012 121 N HN 0.642 nan 8.380 nan 0.000 0.423 122 E N 0.851 121.093 120.200 0.070 0.000 2.160 122 E HA -0.022 4.330 4.350 0.002 0.000 0.195 122 E C 0.718 177.372 176.600 0.091 0.000 0.991 122 E CA 0.526 56.977 56.400 0.085 0.000 0.810 122 E CB -0.037 29.736 29.700 0.122 0.000 0.742 122 E HN 0.308 nan 8.360 nan 0.000 0.466 126 A N 1.351 124.183 122.820 0.020 0.000 2.024 126 A HA 0.090 4.411 4.320 0.002 0.000 0.220 126 A C 2.117 179.702 177.584 0.003 0.000 1.164 126 A CA 2.686 54.734 52.037 0.017 0.000 0.643 126 A CB -0.619 18.410 19.000 0.050 0.000 0.806 126 A HN 0.313 nan 8.150 nan 0.000 0.451 127 A N -0.073 122.749 122.820 0.003 0.000 2.015 127 A HA -0.088 4.233 4.320 0.002 0.000 0.219 127 A C 1.465 179.039 177.584 -0.017 0.000 1.163 127 A CA 1.305 53.334 52.037 -0.013 0.000 0.646 127 A CB -0.324 18.668 19.000 -0.013 0.000 0.806 127 A HN 0.509 nan 8.150 nan 0.000 0.448 128 N N 0.309 119.001 118.700 -0.013 0.000 2.276 128 N HA -0.003 4.739 4.740 0.002 0.000 0.212 128 N C 0.002 175.500 175.510 -0.020 0.000 1.127 128 N CA 0.198 53.239 53.050 -0.015 0.000 0.834 128 N CB -0.097 38.383 38.487 -0.013 0.000 1.014 128 N HN 0.422 nan 8.380 nan 0.000 0.491 129 N N 0.410 119.097 118.700 -0.022 0.000 2.727 129 N HA -0.187 4.554 4.740 0.002 0.000 0.249 129 N C -0.925 174.564 175.510 -0.035 0.000 1.048 129 N CA 0.949 53.981 53.050 -0.029 0.000 0.714 129 N CB -1.038 37.431 38.487 -0.032 0.000 0.959 129 N HN 0.336 nan 8.380 nan 0.000 0.544 130 T N -1.827 112.708 114.554 -0.032 0.000 2.812 130 T HA 0.747 5.098 4.350 0.002 0.000 0.294 130 T C -0.088 174.585 174.700 -0.045 0.000 1.159 130 T CA 0.817 62.892 62.100 -0.041 0.000 1.008 130 T CB 1.282 70.131 68.868 -0.032 0.000 1.289 130 T HN 1.184 nan 8.240 nan 0.000 0.514 131 G N 0.121 108.884 108.800 -0.062 0.000 2.612 131 G HA2 0.383 4.345 3.960 0.002 0.000 0.686 131 G HA3 0.383 4.345 3.960 0.002 0.000 0.686 131 G C 0.782 175.589 174.900 -0.155 0.000 1.274 131 G CA 0.076 45.131 45.100 -0.074 0.000 0.849 131 G HN 1.429 nan 8.290 nan 0.000 0.595 132 A N -0.025 122.657 122.820 -0.230 0.000 1.908 132 A HA 0.264 4.585 4.320 0.002 0.000 0.218 132 A C 2.996 180.143 177.584 -0.728 0.000 1.181 132 A CA 3.685 55.402 52.037 -0.534 0.000 0.627 132 A CB -1.003 17.568 19.000 -0.714 0.000 0.818 132 A HN 2.527 nan 8.150 nan 0.000 0.445 133 A N -0.720 121.841 122.820 -0.432 0.000 1.908 133 A HA -0.025 4.297 4.320 0.002 0.000 0.218 133 A C 2.216 179.749 177.584 -0.085 0.000 1.181 133 A CA 1.834 53.803 52.037 -0.114 0.000 0.627 133 A CB -0.907 18.242 19.000 0.249 0.000 0.818 133 A HN 0.420 nan 8.150 nan 0.000 0.445 134 V N -0.043 119.819 119.914 -0.086 0.000 2.515 134 V HA -0.237 3.885 4.120 0.002 0.000 0.250 134 V C 2.493 178.503 176.094 -0.141 0.000 1.058 134 V CA 2.313 64.571 62.300 -0.069 0.000 1.064 134 V CB -0.582 31.204 31.823 -0.060 0.000 0.675 134 V HN 0.683 nan 8.190 nan 0.000 0.461 135 K N 0.069 120.342 120.400 -0.212 0.000 2.026 135 K HA -0.212 4.109 4.320 0.002 0.000 0.208 135 K C 2.409 178.843 176.600 -0.277 0.000 1.048 135 K CA 1.327 57.478 56.287 -0.226 0.000 0.929 135 K CB -0.173 32.173 32.500 -0.257 0.000 0.713 135 K HN 0.105 nan 8.250 nan 0.000 0.439 136 K N 1.161 121.309 120.400 -0.421 0.000 2.074 136 K HA -0.197 4.124 4.320 0.002 0.000 0.209 136 K C 2.057 178.332 176.600 -0.542 0.000 1.048 136 K CA 1.330 57.263 56.287 -0.590 0.000 0.926 136 K CB -0.225 31.721 32.500 -0.924 0.000 0.713 136 K HN 0.153 nan 8.250 nan 0.000 0.444 137 R N 1.042 121.367 120.500 -0.292 0.000 2.235 137 R HA -0.069 4.272 4.340 0.002 0.000 0.213 137 R C 1.407 177.661 176.300 -0.076 0.000 1.059 137 R CA 0.996 57.079 56.100 -0.029 0.000 0.997 137 R CB 0.165 30.515 30.300 0.082 0.000 0.884 137 R HN 0.329 nan 8.270 nan 0.000 0.462 138 E N -0.004 120.123 120.200 -0.121 0.000 2.045 138 E HA -0.085 4.266 4.350 0.002 0.000 0.190 138 E C 1.434 178.019 176.600 -0.024 0.000 0.968 138 E CA 0.757 57.108 56.400 -0.081 0.000 0.813 138 E CB -0.004 29.639 29.700 -0.095 0.000 0.780 138 E HN 0.231 nan 8.360 nan 0.000 0.455 139 D N 0.659 121.014 120.400 -0.075 0.000 2.126 139 D HA -0.180 4.461 4.640 0.002 0.000 0.190 139 D C 1.995 178.294 176.300 -0.002 0.000 1.001 139 D CA 1.717 55.685 54.000 -0.052 0.000 0.841 139 D CB -0.776 39.965 40.800 -0.099 0.000 0.949 139 D HN 0.080 nan 8.370 nan 0.000 0.446 140 T N 0.028 114.577 114.554 -0.008 0.000 2.685 140 T HA -0.206 4.146 4.350 0.002 0.000 0.268 140 T C 1.683 176.474 174.700 0.152 0.000 1.034 140 T CA 1.304 63.454 62.100 0.084 0.000 1.149 140 T CB -0.442 68.518 68.868 0.152 0.000 0.860 140 T HN 0.422 nan 8.240 nan 0.000 0.449 141 H N 0.097 119.179 119.070 0.020 0.000 2.529 141 H HA 0.179 4.736 4.556 0.002 0.000 0.277 141 H C 1.513 176.849 175.328 0.012 0.000 0.999 141 H CA 0.367 56.432 56.048 0.028 0.000 1.256 141 H CB 0.274 30.053 29.762 0.028 0.000 1.402 141 H HN 0.303 nan 8.280 nan 0.000 0.566 145 E N 0.935 121.132 120.200 -0.004 0.000 2.042 145 E HA 0.224 4.575 4.350 0.002 0.000 0.189 145 E C 2.172 178.774 176.600 0.003 0.000 0.974 145 E CA 1.736 58.137 56.400 0.002 0.000 0.806 145 E CB -0.288 29.423 29.700 0.018 0.000 0.769 145 E HN 0.623 nan 8.360 nan 0.000 0.451 146 A N 0.864 123.689 122.820 0.008 0.000 1.873 146 A HA -0.174 4.148 4.320 0.002 0.000 0.218 146 A C 1.245 178.833 177.584 0.007 0.000 1.193 146 A CA 1.457 53.499 52.037 0.008 0.000 0.629 146 A CB -0.764 18.242 19.000 0.010 0.000 0.826 146 A HN 0.239 nan 8.150 nan 0.000 0.447 147 N N 0.000 118.705 118.700 0.008 0.000 1.763 147 N HA 0.000 4.741 4.740 0.002 0.000 0.220 147 N CA 0.000 53.056 53.050 0.011 0.000 0.885 147 N CB 0.000 38.498 38.487 0.019 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667