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 1f80_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADTLERVTKI IVDRLGVDEA DVKLEASFKE DLGADXLDVV ELVMELEDEF DATA SEQUENCE DMEISDEDAE KIATVGDAVN YIQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.609 177.584 0.042 0.000 0.000 1 A CA 0.000 52.051 52.037 0.024 0.000 0.000 1 A CB 0.000 19.010 19.000 0.017 0.000 0.000 2 D N 1.618 122.050 120.400 0.053 0.000 2.347 2 D HA 0.012 4.657 4.640 0.008 0.000 0.213 2 D C 1.530 177.902 176.300 0.121 0.000 0.985 2 D CA 2.120 56.163 54.000 0.072 0.000 0.879 2 D CB 0.480 41.320 40.800 0.067 0.000 0.919 2 D HN 0.461 nan 8.370 nan 0.000 0.526 3 T N 0.020 114.642 114.554 0.113 0.000 2.737 3 T HA -0.102 4.253 4.350 0.008 0.000 0.265 3 T C 1.740 176.542 174.700 0.170 0.000 1.038 3 T CA 0.847 63.040 62.100 0.155 0.000 1.144 3 T CB -0.237 68.627 68.868 -0.006 0.000 0.866 3 T HN 0.138 nan 8.240 nan 0.000 0.434 4 L N 1.370 122.648 121.223 0.092 0.000 2.046 4 L HA -0.037 4.308 4.340 0.008 0.000 0.208 4 L C 2.331 179.263 176.870 0.103 0.000 1.077 4 L CA 1.847 56.738 54.840 0.084 0.000 0.747 4 L CB -0.545 41.541 42.059 0.044 0.000 0.896 4 L HN 0.040 nan 8.230 nan 0.000 0.432 5 E N -0.068 120.186 120.200 0.090 0.000 2.130 5 E HA -0.205 4.150 4.350 0.008 0.000 0.196 5 E C 2.343 178.998 176.600 0.092 0.000 0.998 5 E CA 1.334 57.779 56.400 0.075 0.000 0.806 5 E CB -0.110 29.625 29.700 0.059 0.000 0.738 5 E HN 0.432 nan 8.360 nan 0.000 0.459 6 R N -0.718 119.867 120.500 0.142 0.000 2.161 6 R HA 0.051 4.395 4.340 0.008 0.000 0.213 6 R C 2.221 178.628 176.300 0.178 0.000 1.055 6 R CA 0.608 56.785 56.100 0.129 0.000 0.996 6 R CB -0.028 30.355 30.300 0.138 0.000 0.901 6 R HN 0.098 nan 8.270 nan 0.000 0.456 7 V N 0.346 120.423 119.914 0.272 0.000 2.488 7 V HA -0.167 3.958 4.120 0.008 0.000 0.246 7 V C 2.016 178.212 176.094 0.171 0.000 1.046 7 V CA 1.849 64.311 62.300 0.270 0.000 1.053 7 V CB -0.090 31.881 31.823 0.246 0.000 0.679 7 V HN 0.330 nan 8.190 nan 0.000 0.458 8 T N -0.494 114.134 114.554 0.124 0.000 2.777 8 T HA -0.212 4.143 4.350 0.008 0.000 0.266 8 T C 1.929 176.673 174.700 0.072 0.000 1.040 8 T CA 1.760 63.913 62.100 0.089 0.000 1.141 8 T CB -0.164 68.741 68.868 0.061 0.000 0.868 8 T HN 0.423 nan 8.240 nan 0.000 0.444 9 K N 0.601 121.037 120.400 0.060 0.000 2.103 9 K HA -0.108 4.216 4.320 0.008 0.000 0.207 9 K C 1.973 178.594 176.600 0.035 0.000 1.048 9 K CA 1.207 57.516 56.287 0.037 0.000 0.930 9 K CB -0.164 32.348 32.500 0.020 0.000 0.716 9 K HN 0.159 nan 8.250 nan 0.000 0.444 10 I N 1.303 121.902 120.570 0.047 0.000 2.252 10 I HA -0.200 3.974 4.170 0.008 0.000 0.245 10 I C 2.168 178.319 176.117 0.057 0.000 1.102 10 I CA 1.242 62.566 61.300 0.041 0.000 1.385 10 I CB -0.735 37.296 38.000 0.052 0.000 1.064 10 I HN 0.244 nan 8.210 nan 0.000 0.414 11 I N 0.075 120.699 120.570 0.091 0.000 2.546 11 I HA -0.158 4.017 4.170 0.008 0.000 0.255 11 I C 1.878 178.040 176.117 0.075 0.000 1.163 11 I CA 0.711 62.076 61.300 0.109 0.000 1.457 11 I CB -0.099 38.004 38.000 0.172 0.000 1.092 11 I HN -0.068 nan 8.210 nan 0.000 0.434 12 V N 0.606 120.554 119.914 0.057 0.000 3.620 12 V HA -0.039 4.086 4.120 0.008 0.000 0.286 12 V C 0.610 176.722 176.094 0.029 0.000 1.288 12 V CA 1.090 63.414 62.300 0.040 0.000 1.178 12 V CB -0.659 31.184 31.823 0.033 0.000 0.986 12 V HN 0.367 nan 8.190 nan 0.000 0.431 13 D N -1.035 119.382 120.400 0.028 0.000 2.486 13 D HA 0.153 4.798 4.640 0.008 0.000 0.243 13 D C 1.964 178.272 176.300 0.014 0.000 1.146 13 D CA -0.116 53.894 54.000 0.017 0.000 0.821 13 D CB 0.532 41.339 40.800 0.011 0.000 1.201 13 D HN 0.200 nan 8.370 nan 0.000 0.525 14 R N 0.058 120.569 120.500 0.019 0.000 2.279 14 R HA 0.341 4.686 4.340 0.008 0.000 0.195 14 R C 1.721 178.030 176.300 0.015 0.000 0.905 14 R CA 0.112 56.219 56.100 0.010 0.000 1.044 14 R CB 1.000 31.302 30.300 0.003 0.000 1.056 14 R HN 0.168 nan 8.270 nan 0.000 0.535 15 L N -1.405 119.835 121.223 0.029 0.000 2.642 15 L HA 0.253 4.598 4.340 0.008 0.000 0.233 15 L C 1.186 178.074 176.870 0.030 0.000 1.077 15 L CA 0.709 55.570 54.840 0.035 0.000 0.879 15 L CB 0.314 42.410 42.059 0.061 0.000 1.151 15 L HN 0.350 nan 8.230 nan 0.000 0.495 16 G N 0.846 109.662 108.800 0.028 0.000 2.234 16 G HA2 -0.315 3.650 3.960 0.008 0.000 0.260 16 G HA3 -0.315 3.650 3.960 0.008 0.000 0.260 16 G C 0.622 175.536 174.900 0.023 0.000 0.987 16 G CA 0.409 45.522 45.100 0.022 0.000 0.625 16 G HN 0.201 nan 8.290 nan 0.000 0.532 17 V N -1.305 118.626 119.914 0.029 0.000 3.840 17 V HA 0.210 4.335 4.120 0.008 0.000 0.300 17 V C 1.459 177.565 176.094 0.021 0.000 1.124 17 V CA 0.975 63.291 62.300 0.025 0.000 1.229 17 V CB 0.175 32.017 31.823 0.031 0.000 1.114 17 V HN 0.238 nan 8.190 nan 0.000 0.491 18 D N -0.013 120.397 120.400 0.016 0.000 1.992 18 D HA 0.103 4.748 4.640 0.008 0.000 0.280 18 D C 1.455 177.764 176.300 0.015 0.000 1.060 18 D CA 1.441 55.449 54.000 0.013 0.000 0.877 18 D CB 0.369 41.175 40.800 0.010 0.000 1.010 18 D HN 0.890 nan 8.370 nan 0.000 0.385 19 E N -1.114 119.093 120.200 0.012 0.000 3.269 19 E HA 0.192 4.547 4.350 0.008 0.000 0.272 19 E C 1.489 178.094 176.600 0.008 0.000 1.191 19 E CA 0.427 56.834 56.400 0.013 0.000 1.940 19 E CB -0.633 29.074 29.700 0.012 0.000 2.232 19 E HN 0.087 nan 8.360 nan 0.000 0.979 20 A N 1.069 123.892 122.820 0.005 0.000 2.139 20 A HA -0.221 4.104 4.320 0.008 0.000 0.221 20 A C 1.330 178.912 177.584 -0.004 0.000 1.159 20 A CA 2.133 54.170 52.037 0.000 0.000 0.662 20 A CB -0.818 18.182 19.000 -0.000 0.000 0.796 20 A HN 0.412 nan 8.150 nan 0.000 0.463 21 D N -0.456 119.943 120.400 -0.001 0.000 2.123 21 D HA -0.061 4.584 4.640 0.008 0.000 0.196 21 D C 0.670 176.962 176.300 -0.014 0.000 0.992 21 D CA 1.060 55.057 54.000 -0.004 0.000 0.833 21 D CB -0.287 40.516 40.800 0.004 0.000 0.954 21 D HN 0.189 nan 8.370 nan 0.000 0.455 22 V N 1.175 121.084 119.914 -0.008 0.000 2.302 22 V HA 0.348 4.473 4.120 0.008 0.000 0.244 22 V C 0.780 176.856 176.094 -0.030 0.000 1.160 22 V CA 0.018 62.306 62.300 -0.020 0.000 1.127 22 V CB -0.505 31.322 31.823 0.007 0.000 1.253 22 V HN 0.197 nan 8.190 nan 0.000 0.496 23 K N 2.855 123.225 120.400 -0.050 0.000 2.210 23 K HA 0.653 4.978 4.320 0.008 0.000 0.236 23 K C 0.665 177.223 176.600 -0.070 0.000 1.016 23 K CA -0.571 55.688 56.287 -0.047 0.000 0.913 23 K CB 0.589 33.063 32.500 -0.043 0.000 1.141 23 K HN 0.310 nan 8.250 nan 0.000 0.462 24 L N 0.582 121.770 121.223 -0.057 0.000 2.109 24 L HA 0.036 4.381 4.340 0.008 0.000 0.207 24 L C 1.807 178.622 176.870 -0.092 0.000 1.086 24 L CA 1.831 56.631 54.840 -0.067 0.000 0.760 24 L CB 0.051 42.086 42.059 -0.041 0.000 0.910 24 L HN 0.860 nan 8.230 nan 0.000 0.437 25 E N -0.243 119.909 120.200 -0.079 0.000 2.437 25 E HA 0.213 4.568 4.350 0.008 0.000 0.189 25 E C 0.460 176.995 176.600 -0.108 0.000 1.054 25 E CA 0.041 56.392 56.400 -0.083 0.000 0.874 25 E CB 0.090 29.758 29.700 -0.053 0.000 1.011 25 E HN 0.417 nan 8.360 nan 0.000 0.474 26 A N 1.748 124.483 122.820 -0.142 0.000 2.450 26 A HA 0.146 4.471 4.320 0.008 0.000 0.255 26 A C 0.361 177.796 177.584 -0.249 0.000 1.096 26 A CA -0.097 51.844 52.037 -0.161 0.000 0.778 26 A CB 0.638 19.546 19.000 -0.153 0.000 1.031 26 A HN 0.110 nan 8.150 nan 0.000 0.494 27 S N 1.756 117.357 115.700 -0.165 0.000 2.545 27 S HA 0.408 4.883 4.470 0.008 0.000 0.275 27 S C 0.698 175.227 174.600 -0.119 0.000 1.299 27 S CA -0.486 57.628 58.200 -0.144 0.000 1.048 27 S CB -0.158 63.016 63.200 -0.043 0.000 0.938 27 S HN 0.451 nan 8.310 nan 0.000 0.496 28 F N 3.532 123.480 119.950 -0.003 0.000 2.146 28 F HA 0.086 4.616 4.527 0.004 0.000 0.298 28 F C 2.306 178.104 175.800 -0.003 0.000 1.096 28 F CA 1.329 59.327 58.000 -0.003 0.000 1.275 28 F CB -0.305 38.691 39.000 -0.006 0.000 1.008 28 F HN 0.589 nan 8.300 nan 0.000 0.480 29 K N -0.449 120.061 120.400 0.184 0.000 2.044 29 K HA -0.082 4.243 4.320 0.008 0.000 0.204 29 K C 2.093 178.729 176.600 0.060 0.000 1.045 29 K CA 0.980 57.327 56.287 0.101 0.000 0.951 29 K CB -0.027 32.517 32.500 0.073 0.000 0.738 29 K HN -0.019 nan 8.250 nan 0.000 0.443 30 E N 0.778 121.002 120.200 0.040 0.000 2.112 30 E HA -0.115 4.240 4.350 0.008 0.000 0.190 30 E C 1.311 177.918 176.600 0.012 0.000 0.979 30 E CA 1.131 57.543 56.400 0.020 0.000 0.814 30 E CB 0.089 29.794 29.700 0.009 0.000 0.762 30 E HN 0.291 nan 8.360 nan 0.000 0.460 31 D N -0.391 120.012 120.400 0.004 0.000 2.338 31 D HA 0.071 4.716 4.640 0.008 0.000 0.208 31 D C 1.873 178.179 176.300 0.009 0.000 0.997 31 D CA 0.254 54.251 54.000 -0.005 0.000 0.880 31 D CB 0.602 41.383 40.800 -0.032 0.000 0.980 31 D HN 0.142 nan 8.370 nan 0.000 0.509 32 L N -0.232 121.010 121.223 0.032 0.000 2.556 32 L HA 0.247 4.592 4.340 0.008 0.000 0.226 32 L C 1.012 177.922 176.870 0.067 0.000 1.089 32 L CA 0.187 55.064 54.840 0.061 0.000 0.864 32 L CB 0.233 42.364 42.059 0.120 0.000 1.067 32 L HN -0.026 nan 8.230 nan 0.000 0.477 33 G N 1.717 110.554 108.800 0.061 0.000 2.333 33 G HA2 -0.185 3.780 3.960 0.008 0.000 0.296 33 G HA3 -0.185 3.780 3.960 0.008 0.000 0.296 33 G C 0.107 175.039 174.900 0.052 0.000 1.059 33 G CA 0.273 45.402 45.100 0.049 0.000 1.050 33 G HN 0.470 nan 8.290 nan 0.000 0.508 34 A N 0.438 123.301 122.820 0.072 0.000 2.292 34 A HA 0.737 5.062 4.320 0.008 0.000 0.319 34 A C 0.371 177.971 177.584 0.028 0.000 1.206 34 A CA 0.076 52.143 52.037 0.050 0.000 0.835 34 A CB 0.930 19.968 19.000 0.063 0.000 1.164 34 A HN 0.722 nan 8.150 nan 0.000 0.505 38 D N 0.560 120.939 120.400 -0.034 0.000 2.104 38 D HA -0.160 4.485 4.640 0.008 0.000 0.194 38 D C 1.978 178.227 176.300 -0.084 0.000 0.994 38 D CA 1.983 55.957 54.000 -0.043 0.000 0.830 38 D CB -0.064 40.722 40.800 -0.024 0.000 0.959 38 D HN 0.231 nan 8.370 nan 0.000 0.452 39 V N 0.943 120.796 119.914 -0.101 0.000 2.282 39 V HA -0.232 3.893 4.120 0.008 0.000 0.249 39 V C 2.564 178.567 176.094 -0.151 0.000 1.057 39 V CA 2.387 64.585 62.300 -0.170 0.000 1.032 39 V CB -0.397 31.339 31.823 -0.146 0.000 0.645 39 V HN 0.215 nan 8.190 nan 0.000 0.447 40 V N -1.098 118.757 119.914 -0.097 0.000 2.548 40 V HA -0.189 3.935 4.120 0.008 0.000 0.249 40 V C 2.316 178.368 176.094 -0.070 0.000 1.055 40 V CA 2.536 64.788 62.300 -0.081 0.000 1.065 40 V CB -0.793 30.997 31.823 -0.055 0.000 0.681 40 V HN 0.773 nan 8.190 nan 0.000 0.462 41 E N -0.344 119.818 120.200 -0.064 0.000 2.150 41 E HA -0.177 4.178 4.350 0.008 0.000 0.193 41 E C 2.038 178.603 176.600 -0.058 0.000 0.985 41 E CA 1.242 57.613 56.400 -0.049 0.000 0.814 41 E CB -0.103 29.575 29.700 -0.037 0.000 0.752 41 E HN 0.552 nan 8.360 nan 0.000 0.466 42 L N 0.292 121.459 121.223 -0.093 0.000 2.027 42 L HA -0.127 4.218 4.340 0.008 0.000 0.206 42 L C 2.370 179.178 176.870 -0.104 0.000 1.074 42 L CA 1.176 55.946 54.840 -0.117 0.000 0.745 42 L CB -0.665 41.252 42.059 -0.236 0.000 0.898 42 L HN 0.087 nan 8.230 nan 0.000 0.433 43 V N -0.785 119.051 119.914 -0.129 0.000 2.490 43 V HA -0.305 3.819 4.120 0.008 0.000 0.250 43 V C 2.445 178.520 176.094 -0.031 0.000 1.061 43 V CA 1.716 63.960 62.300 -0.092 0.000 1.064 43 V CB -0.372 31.382 31.823 -0.115 0.000 0.670 43 V HN 0.417 nan 8.190 nan 0.000 0.461 44 M N -1.003 118.578 119.600 -0.031 0.000 2.288 44 M HA -0.120 4.365 4.480 0.008 0.000 0.266 44 M C 2.147 178.447 176.300 0.000 0.000 1.072 44 M CA 1.431 56.724 55.300 -0.011 0.000 1.132 44 M CB -0.276 32.314 32.600 -0.017 0.000 1.386 44 M HN 0.280 nan 8.290 nan 0.000 0.432 45 E N 0.970 121.167 120.200 -0.006 0.000 2.106 45 E HA -0.120 4.235 4.350 0.008 0.000 0.192 45 E C 1.854 178.463 176.600 0.015 0.000 0.984 45 E CA 0.956 57.353 56.400 -0.006 0.000 0.806 45 E CB 0.018 29.712 29.700 -0.009 0.000 0.750 45 E HN 0.447 nan 8.360 nan 0.000 0.458 46 L N 0.501 121.767 121.223 0.070 0.000 2.109 46 L HA -0.119 4.225 4.340 0.008 0.000 0.207 46 L C 2.321 179.311 176.870 0.199 0.000 1.086 46 L CA 0.978 55.938 54.840 0.201 0.000 0.760 46 L CB -0.324 41.881 42.059 0.243 0.000 0.910 46 L HN 0.162 nan 8.230 nan 0.000 0.437 47 E N 0.106 120.374 120.200 0.114 0.000 2.085 47 E HA -0.247 4.108 4.350 0.008 0.000 0.194 47 E C 1.545 178.189 176.600 0.072 0.000 0.994 47 E CA 1.538 57.999 56.400 0.102 0.000 0.801 47 E CB -0.021 29.714 29.700 0.058 0.000 0.743 47 E HN 0.440 nan 8.360 nan 0.000 0.453 48 D N 0.397 120.814 120.400 0.028 0.000 2.077 48 D HA -0.168 4.477 4.640 0.008 0.000 0.197 48 D C 1.842 178.107 176.300 -0.057 0.000 0.983 48 D CA 1.192 55.185 54.000 -0.012 0.000 0.841 48 D CB -0.175 40.608 40.800 -0.028 0.000 0.992 48 D HN -0.042 nan 8.370 nan 0.000 0.450 49 E N -0.365 119.747 120.200 -0.147 0.000 2.068 49 E HA -0.204 4.151 4.350 0.008 0.000 0.207 49 E C 1.598 177.956 176.600 -0.403 0.000 1.032 49 E CA 1.510 57.685 56.400 -0.375 0.000 0.839 49 E CB -0.491 28.792 29.700 -0.694 0.000 0.758 49 E HN 0.360 nan 8.360 nan 0.000 0.457 50 F N 0.091 120.058 119.950 0.029 0.000 2.765 50 F HA 0.204 4.739 4.527 0.014 0.000 0.302 50 F C 0.302 176.117 175.800 0.025 0.000 1.111 50 F CA 0.446 58.463 58.000 0.029 0.000 1.359 50 F CB -0.374 38.652 39.000 0.043 0.000 1.097 50 F HN -0.023 nan 8.300 nan 0.000 0.577 51 D N 1.703 122.182 120.400 0.133 0.000 2.904 51 D HA -0.213 4.432 4.640 0.008 0.000 0.231 51 D C -0.216 176.147 176.300 0.105 0.000 1.185 51 D CA 0.784 54.839 54.000 0.092 0.000 0.783 51 D CB -0.484 40.352 40.800 0.059 0.000 0.961 51 D HN 0.413 nan 8.370 nan 0.000 0.409 52 M N -1.088 118.587 119.600 0.125 0.000 2.907 52 M HA 0.617 5.101 4.480 0.008 0.000 0.282 52 M C -0.680 175.687 176.300 0.111 0.000 1.259 52 M CA -1.022 54.347 55.300 0.114 0.000 0.753 52 M CB 1.546 34.229 32.600 0.138 0.000 1.744 52 M HN -0.129 nan 8.290 nan 0.000 0.434 53 E N 1.297 121.571 120.200 0.123 0.000 2.185 53 E HA 0.561 4.916 4.350 0.008 0.000 0.261 53 E C -1.517 175.174 176.600 0.152 0.000 0.879 53 E CA -0.357 56.107 56.400 0.108 0.000 0.756 53 E CB 2.295 32.041 29.700 0.076 0.000 1.152 53 E HN 0.489 nan 8.360 nan 0.000 0.416 54 I N 3.038 123.665 120.570 0.096 0.000 2.359 54 I HA 0.152 4.327 4.170 0.008 0.000 0.284 54 I C 0.690 176.804 176.117 -0.004 0.000 1.018 54 I CA -0.651 60.667 61.300 0.029 0.000 1.173 54 I CB 1.075 39.035 38.000 -0.066 0.000 1.326 54 I HN 0.417 nan 8.210 nan 0.000 0.462 55 S N 3.063 118.766 115.700 0.005 0.000 2.596 55 S HA 0.086 4.561 4.470 0.008 0.000 0.260 55 S C 0.786 175.368 174.600 -0.030 0.000 1.336 55 S CA -0.487 57.711 58.200 -0.003 0.000 0.993 55 S CB 1.097 64.305 63.200 0.013 0.000 0.923 55 S HN 0.549 nan 8.310 nan 0.000 0.567 56 D N 0.521 120.907 120.400 -0.023 0.000 2.182 56 D HA -0.123 4.522 4.640 0.008 0.000 0.201 56 D C 1.782 178.059 176.300 -0.038 0.000 0.986 56 D CA 1.619 55.600 54.000 -0.031 0.000 0.847 56 D CB -0.260 40.528 40.800 -0.021 0.000 0.942 56 D HN 0.877 nan 8.370 nan 0.000 0.467 57 E N 0.565 120.748 120.200 -0.029 0.000 2.076 57 E HA -0.152 4.203 4.350 0.008 0.000 0.190 57 E C 1.279 177.851 176.600 -0.048 0.000 0.979 57 E CA 0.748 57.131 56.400 -0.028 0.000 0.807 57 E CB 0.160 29.853 29.700 -0.011 0.000 0.761 57 E HN -0.058 nan 8.360 nan 0.000 0.454 58 D N 0.785 121.149 120.400 -0.060 0.000 2.133 58 D HA -0.192 4.453 4.640 0.008 0.000 0.192 58 D C 1.848 178.032 176.300 -0.194 0.000 1.001 58 D CA 1.843 55.767 54.000 -0.127 0.000 0.844 58 D CB -0.396 40.310 40.800 -0.157 0.000 0.944 58 D HN 0.344 nan 8.370 nan 0.000 0.447 59 A N 0.861 123.581 122.820 -0.166 0.000 2.019 59 A HA -0.200 4.125 4.320 0.008 0.000 0.219 59 A C 1.889 179.407 177.584 -0.110 0.000 1.164 59 A CA 1.774 53.714 52.037 -0.163 0.000 0.644 59 A CB -0.654 18.265 19.000 -0.135 0.000 0.805 59 A HN 0.512 nan 8.150 nan 0.000 0.449 60 E N -0.455 119.700 120.200 -0.075 0.000 2.502 60 E HA -0.058 4.297 4.350 0.008 0.000 0.194 60 E C 1.685 178.269 176.600 -0.026 0.000 1.062 60 E CA 0.919 57.294 56.400 -0.041 0.000 0.867 60 E CB -0.093 29.590 29.700 -0.029 0.000 0.888 60 E HN 0.638 nan 8.360 nan 0.000 0.510 61 K N 1.792 122.165 120.400 -0.044 0.000 2.244 61 K HA 0.057 4.382 4.320 0.008 0.000 0.200 61 K C 1.424 178.023 176.600 -0.001 0.000 1.052 61 K CA 0.239 56.514 56.287 -0.021 0.000 0.980 61 K CB -0.049 32.436 32.500 -0.025 0.000 0.838 61 K HN 0.326 nan 8.250 nan 0.000 0.481 62 I N 0.013 120.569 120.570 -0.022 0.000 2.668 62 I HA 0.103 4.278 4.170 0.008 0.000 0.309 62 I C 0.867 177.094 176.117 0.183 0.000 1.195 62 I CA -0.273 61.062 61.300 0.058 0.000 1.919 62 I CB 0.555 38.571 38.000 0.027 0.000 1.551 62 I HN 0.013 nan 8.210 nan 0.000 0.908 63 A N 4.840 127.734 122.820 0.123 0.000 1.865 63 A HA -0.077 4.248 4.320 0.008 0.000 0.217 63 A C 1.555 179.217 177.584 0.130 0.000 1.191 63 A CA 2.098 54.211 52.037 0.128 0.000 0.623 63 A CB -0.731 18.299 19.000 0.049 0.000 0.826 63 A HN 0.793 nan 8.150 nan 0.000 0.444 64 T N -5.588 108.952 114.554 -0.023 0.000 2.762 64 T HA 0.482 4.837 4.350 0.008 0.000 0.272 64 T C 1.046 175.481 174.700 -0.442 0.000 0.982 64 T CA 0.068 61.970 62.100 -0.329 0.000 1.013 64 T CB 0.795 69.535 68.868 -0.215 0.000 1.309 64 T HN 0.110 nan 8.240 nan 0.000 0.572 65 V N 1.204 120.779 119.914 -0.564 0.000 2.237 65 V HA 0.035 4.160 4.120 0.008 0.000 0.245 65 V C 3.095 179.137 176.094 -0.087 0.000 1.046 65 V CA 2.398 64.503 62.300 -0.324 0.000 1.007 65 V CB -1.776 29.896 31.823 -0.251 0.000 0.638 65 V HN 1.087 nan 8.190 nan 0.000 0.445 66 G N 0.092 108.840 108.800 -0.086 0.000 2.547 66 G HA2 -0.344 3.621 3.960 0.008 0.000 0.221 66 G HA3 -0.344 3.621 3.960 0.008 0.000 0.221 66 G C 1.205 176.104 174.900 -0.002 0.000 1.140 66 G CA 1.443 46.522 45.100 -0.035 0.000 0.760 66 G HN 0.534 nan 8.290 nan 0.000 0.583 67 D N 0.873 121.278 120.400 0.008 0.000 2.117 67 D HA -0.027 4.618 4.640 0.008 0.000 0.197 67 D C 2.824 179.177 176.300 0.089 0.000 0.987 67 D CA 1.325 55.353 54.000 0.048 0.000 0.829 67 D CB -0.592 40.239 40.800 0.052 0.000 0.961 67 D HN 0.342 nan 8.370 nan 0.000 0.460 68 A N 0.569 123.459 122.820 0.118 0.000 1.933 68 A HA -0.118 4.207 4.320 0.008 0.000 0.218 68 A C 2.518 180.152 177.584 0.083 0.000 1.175 68 A CA 1.088 53.210 52.037 0.141 0.000 0.628 68 A CB -0.686 18.462 19.000 0.247 0.000 0.814 68 A HN 0.143 nan 8.150 nan 0.000 0.444 69 V N 1.123 121.059 119.914 0.037 0.000 2.295 69 V HA -0.271 3.854 4.120 0.008 0.000 0.246 69 V C 2.277 178.350 176.094 -0.034 0.000 1.049 69 V CA 2.129 64.410 62.300 -0.031 0.000 1.024 69 V CB -0.947 30.864 31.823 -0.019 0.000 0.648 69 V HN 0.561 nan 8.190 nan 0.000 0.447 70 N N -0.615 118.092 118.700 0.012 0.000 2.166 70 N HA -0.207 4.538 4.740 0.008 0.000 0.186 70 N C 1.766 177.294 175.510 0.031 0.000 1.019 70 N CA 1.792 54.850 53.050 0.014 0.000 0.856 70 N CB -0.443 38.063 38.487 0.032 0.000 0.993 70 N HN 0.688 nan 8.380 nan 0.000 0.426 71 Y N 1.404 121.672 120.300 -0.054 0.000 2.314 71 Y HA 0.068 4.617 4.550 -0.002 0.000 0.293 71 Y C 2.101 177.949 175.900 -0.087 0.000 1.129 71 Y CA 0.983 59.053 58.100 -0.050 0.000 1.201 71 Y CB -0.159 38.285 38.460 -0.027 0.000 0.999 71 Y HN -0.051 nan 8.280 nan 0.000 0.541 72 I N 0.186 120.732 120.570 -0.040 0.000 2.493 72 I HA -0.206 3.969 4.170 0.008 0.000 0.254 72 I C 0.906 176.879 176.117 -0.240 0.000 1.160 72 I CA 0.771 61.932 61.300 -0.232 0.000 1.445 72 I CB -0.322 37.369 38.000 -0.515 0.000 1.086 72 I HN 0.309 nan 8.210 nan 0.000 0.433 73 Q N 0.000 119.695 119.800 -0.176 0.000 2.315 73 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 73 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 73 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 73 Q HN 0.000 nan 8.270 nan 0.000 0.481