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 1ugi_1_G DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.661 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 2 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 3 N N 4.871 123.520 118.700 -0.085 0.000 2.188 3 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 3 N C 1.680 177.131 175.510 -0.098 0.000 1.018 3 N CA 1.527 54.527 53.050 -0.083 0.000 0.858 3 N CB -0.248 38.188 38.487 -0.086 0.000 0.989 3 N HN 0.661 nan 8.380 nan 0.000 0.426 4 L N -0.476 120.661 121.223 -0.142 0.000 2.072 4 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 4 L C 2.699 179.515 176.870 -0.091 0.000 1.079 4 L CA 1.151 55.897 54.840 -0.158 0.000 0.752 4 L CB -0.761 41.134 42.059 -0.274 0.000 0.906 4 L HN 0.330 nan 8.230 nan 0.000 0.436 5 S N -0.278 115.380 115.700 -0.070 0.000 2.382 5 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 5 S C 1.650 176.230 174.600 -0.034 0.000 1.027 5 S CA 1.477 59.654 58.200 -0.039 0.000 0.991 5 S CB -0.256 62.927 63.200 -0.029 0.000 0.823 5 S HN 0.390 nan 8.310 nan 0.000 0.469 6 D N 1.284 121.660 120.400 -0.040 0.000 2.149 6 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 6 D C 1.846 178.129 176.300 -0.028 0.000 0.990 6 D CA 1.077 55.058 54.000 -0.031 0.000 0.839 6 D CB -0.355 40.426 40.800 -0.032 0.000 0.948 6 D HN 0.479 nan 8.370 nan 0.000 0.460 7 I N 0.504 121.053 120.570 -0.035 0.000 2.252 7 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 7 I C 2.381 178.489 176.117 -0.016 0.000 1.102 7 I CA 0.692 61.978 61.300 -0.024 0.000 1.385 7 I CB -0.112 37.873 38.000 -0.027 0.000 1.064 7 I HN -0.056 nan 8.210 nan 0.000 0.414 8 I N 0.441 121.001 120.570 -0.017 0.000 2.252 8 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 8 I C 2.653 178.763 176.117 -0.012 0.000 1.102 8 I CA 1.372 62.667 61.300 -0.008 0.000 1.385 8 I CB -0.336 37.663 38.000 -0.002 0.000 1.064 8 I HN 0.262 nan 8.210 nan 0.000 0.414 9 E N 1.344 121.534 120.200 -0.016 0.000 2.077 9 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 9 E C 2.191 178.782 176.600 -0.015 0.000 0.989 9 E CA 1.348 57.738 56.400 -0.016 0.000 0.800 9 E CB 0.004 29.694 29.700 -0.017 0.000 0.746 9 E HN 0.362 nan 8.360 nan 0.000 0.452 10 K N 0.188 120.579 120.400 -0.015 0.000 2.211 10 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 10 K C 1.598 178.190 176.600 -0.013 0.000 1.050 10 K CA 1.165 57.444 56.287 -0.013 0.000 0.945 10 K CB 0.207 32.700 32.500 -0.013 0.000 0.732 10 K HN -0.006 nan 8.250 nan 0.000 0.451 11 E N -0.296 119.897 120.200 -0.012 0.000 2.364 11 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 11 E C 1.433 178.025 176.600 -0.013 0.000 0.990 11 E CA 1.262 57.655 56.400 -0.012 0.000 0.886 11 E CB 1.055 30.750 29.700 -0.009 0.000 0.866 11 E HN 0.579 nan 8.360 nan 0.000 0.493 12 T N -4.803 109.743 114.554 -0.014 0.000 2.954 12 T HA 0.346 4.696 4.350 -0.000 0.000 0.252 12 T C 1.488 176.176 174.700 -0.020 0.000 0.983 12 T CA 0.789 62.879 62.100 -0.017 0.000 0.941 12 T CB 1.099 69.955 68.868 -0.019 0.000 1.141 12 T HN 0.142 nan 8.240 nan 0.000 0.500 13 G N 1.107 109.896 108.800 -0.019 0.000 2.232 13 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.226 13 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.226 13 G C -0.077 174.810 174.900 -0.022 0.000 0.996 13 G CA -0.047 45.041 45.100 -0.019 0.000 0.626 13 G HN 0.640 nan 8.290 nan 0.000 0.509 14 K N 0.860 121.245 120.400 -0.025 0.000 2.156 14 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 14 K C -0.067 176.520 176.600 -0.023 0.000 0.950 14 K CA -0.912 55.358 56.287 -0.028 0.000 0.849 14 K CB 1.398 33.874 32.500 -0.041 0.000 1.100 14 K HN 0.225 nan 8.250 nan 0.000 0.434 15 Q N 5.182 124.971 119.800 -0.020 0.000 2.369 15 Q HA 0.198 4.538 4.340 -0.000 0.000 0.247 15 Q C -0.909 175.084 176.000 -0.012 0.000 1.083 15 Q CA 0.052 55.846 55.803 -0.015 0.000 0.905 15 Q CB -0.036 28.695 28.738 -0.012 0.000 1.305 15 Q HN 0.519 nan 8.270 nan 0.000 0.465 16 L N 2.427 123.645 121.223 -0.008 0.000 2.298 16 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 16 L C -0.273 176.606 176.870 0.015 0.000 1.010 16 L CA -1.342 53.499 54.840 0.002 0.000 0.812 16 L CB 1.904 43.963 42.059 0.000 0.000 1.331 16 L HN 0.195 nan 8.230 nan 0.000 0.450 17 V N 2.566 122.499 119.914 0.032 0.000 2.394 17 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 17 V C 0.046 176.169 176.094 0.049 0.000 1.031 17 V CA -0.570 61.752 62.300 0.036 0.000 0.881 17 V CB 1.421 33.268 31.823 0.040 0.000 0.982 17 V HN 0.302 nan 8.190 nan 0.000 0.451 18 I N 4.610 125.205 120.570 0.041 0.000 2.365 18 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 18 I C 0.377 176.536 176.117 0.071 0.000 1.004 18 I CA -0.630 60.706 61.300 0.061 0.000 1.311 18 I CB 1.020 39.045 38.000 0.042 0.000 1.401 18 I HN 0.551 nan 8.210 nan 0.000 0.491 19 Q N 3.599 123.450 119.800 0.086 0.000 2.256 19 Q HA 0.259 4.598 4.340 -0.000 0.000 0.232 19 Q C -0.059 175.990 176.000 0.081 0.000 0.965 19 Q CA -0.731 55.114 55.803 0.069 0.000 0.908 19 Q CB 0.894 29.665 28.738 0.056 0.000 1.209 19 Q HN 0.388 nan 8.270 nan 0.000 0.489 20 E N 1.260 121.494 120.200 0.056 0.000 2.558 20 E HA -0.011 4.339 4.350 -0.000 0.000 0.255 20 E C -0.075 176.544 176.600 0.032 0.000 0.968 20 E CA 0.152 56.584 56.400 0.053 0.000 0.939 20 E CB 0.326 30.046 29.700 0.033 0.000 0.921 20 E HN 0.585 nan 8.360 nan 0.000 0.477 21 S N 2.943 118.658 115.700 0.024 0.000 2.573 21 S HA 0.250 4.720 4.470 -0.000 0.000 0.277 21 S C 0.401 174.951 174.600 -0.083 0.000 1.346 21 S CA -0.416 57.714 58.200 -0.117 0.000 1.034 21 S CB 0.584 63.648 63.200 -0.226 0.000 0.879 21 S HN 0.392 nan 8.310 nan 0.000 0.528 22 I N 1.794 122.294 120.570 -0.118 0.000 2.436 22 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 22 I C -0.292 175.773 176.117 -0.087 0.000 1.010 22 I CA -0.811 60.445 61.300 -0.074 0.000 1.098 22 I CB 1.744 39.716 38.000 -0.048 0.000 1.266 22 I HN 0.626 nan 8.210 nan 0.000 0.434 23 L N 7.019 128.203 121.223 -0.065 0.000 2.380 23 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 23 L C -0.649 176.186 176.870 -0.058 0.000 1.138 23 L CA 0.221 55.022 54.840 -0.066 0.000 0.832 23 L CB 0.520 42.545 42.059 -0.055 0.000 1.124 23 L HN 0.603 nan 8.230 nan 0.000 0.454 24 M N 5.416 124.977 119.600 -0.066 0.000 2.395 24 M HA 0.400 4.879 4.480 -0.000 0.000 0.307 24 M C -0.960 175.293 176.300 -0.077 0.000 1.091 24 M CA -0.577 54.687 55.300 -0.060 0.000 0.919 24 M CB 2.132 34.702 32.600 -0.050 0.000 1.662 24 M HN 0.453 nan 8.290 nan 0.000 0.440 25 L N 3.442 124.626 121.223 -0.064 0.000 2.436 25 L HA 0.227 4.567 4.340 -0.000 0.000 0.265 25 L C -1.545 175.273 176.870 -0.087 0.000 1.168 25 L CA -1.598 53.199 54.840 -0.072 0.000 0.815 25 L CB 0.423 42.452 42.059 -0.051 0.000 1.109 25 L HN 0.451 nan 8.230 nan 0.000 0.462 26 P HA -0.184 nan 4.420 nan 0.000 0.217 26 P C 0.708 177.964 177.300 -0.073 0.000 1.148 26 P CA 1.194 64.220 63.100 -0.124 0.000 0.828 26 P CB 0.290 31.922 31.700 -0.114 0.000 0.783 27 E N -0.885 119.287 120.200 -0.047 0.000 2.230 27 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 27 E C 1.840 178.433 176.600 -0.012 0.000 0.987 27 E CA 0.729 57.115 56.400 -0.023 0.000 0.841 27 E CB -0.526 29.163 29.700 -0.018 0.000 0.783 27 E HN 0.390 nan 8.360 nan 0.000 0.481 28 E N 0.137 120.325 120.200 -0.020 0.000 2.047 28 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 28 E C 2.172 178.774 176.600 0.003 0.000 0.987 28 E CA 1.432 57.826 56.400 -0.009 0.000 0.799 28 E CB -0.084 29.605 29.700 -0.018 0.000 0.752 28 E HN 0.242 nan 8.360 nan 0.000 0.449 29 V N 0.447 120.355 119.914 -0.011 0.000 2.667 29 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 29 V C 2.050 178.191 176.094 0.077 0.000 1.065 29 V CA 2.061 64.380 62.300 0.032 0.000 1.083 29 V CB -0.097 31.728 31.823 0.004 0.000 0.692 29 V HN 0.257 nan 8.190 nan 0.000 0.468 30 E N 0.295 120.525 120.200 0.049 0.000 2.118 30 E HA -0.333 4.017 4.350 -0.000 0.000 0.195 30 E C 2.115 178.756 176.600 0.068 0.000 0.992 30 E CA 1.768 58.215 56.400 0.080 0.000 0.804 30 E CB -0.177 29.551 29.700 0.047 0.000 0.741 30 E HN 0.770 nan 8.360 nan 0.000 0.458 31 E N 0.021 120.248 120.200 0.045 0.000 2.077 31 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 31 E C 1.931 178.558 176.600 0.046 0.000 0.989 31 E CA 1.385 57.808 56.400 0.038 0.000 0.800 31 E CB -0.077 29.637 29.700 0.024 0.000 0.746 31 E HN 0.199 nan 8.360 nan 0.000 0.452 32 V N 0.517 120.465 119.914 0.057 0.000 2.379 32 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 32 V C 2.111 178.250 176.094 0.074 0.000 1.044 32 V CA 1.333 63.670 62.300 0.062 0.000 1.036 32 V CB -0.273 31.592 31.823 0.069 0.000 0.664 32 V HN 0.320 nan 8.190 nan 0.000 0.453 33 I N -0.320 120.315 120.570 0.108 0.000 3.081 33 I HA 0.262 4.432 4.170 -0.000 0.000 0.274 33 I C 1.900 178.066 176.117 0.081 0.000 1.178 33 I CA 1.439 62.805 61.300 0.110 0.000 1.460 33 I CB -0.636 37.493 38.000 0.215 0.000 1.137 33 I HN 0.510 nan 8.210 nan 0.000 0.443 34 G N 2.197 111.053 108.800 0.093 0.000 2.141 34 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 34 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 34 G C -0.091 174.863 174.900 0.090 0.000 0.982 34 G CA 0.085 45.227 45.100 0.070 0.000 0.662 34 G HN 0.470 nan 8.290 nan 0.000 0.527 35 N N -0.647 118.151 118.700 0.163 0.000 2.235 35 N HA 0.523 5.263 4.740 -0.000 0.000 0.293 35 N C -0.796 174.896 175.510 0.304 0.000 1.083 35 N CA -0.854 52.332 53.050 0.226 0.000 0.801 35 N CB 1.784 40.421 38.487 0.250 0.000 1.559 35 N HN 0.231 nan 8.380 nan 0.000 0.472 36 K N 2.532 123.054 120.400 0.204 0.000 2.234 36 K HA 0.422 4.742 4.320 -0.000 0.000 0.277 36 K C -2.415 174.203 176.600 0.030 0.000 1.038 36 K CA -1.753 54.586 56.287 0.087 0.000 0.888 36 K CB 0.775 33.298 32.500 0.037 0.000 1.091 36 K HN 0.345 nan 8.250 nan 0.000 0.467 37 P HA 0.016 nan 4.420 nan 0.000 0.274 37 P C 0.244 177.394 177.300 -0.249 0.000 1.237 37 P CA -0.158 62.642 63.100 -0.500 0.000 0.793 37 P CB 0.839 31.872 31.700 -1.113 0.000 0.977 38 E N 0.058 120.140 120.200 -0.195 0.000 2.160 38 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 38 E C 0.588 177.113 176.600 -0.125 0.000 0.991 38 E CA 1.057 57.392 56.400 -0.108 0.000 0.810 38 E CB -0.208 29.452 29.700 -0.066 0.000 0.742 38 E HN 0.374 nan 8.360 nan 0.000 0.466 39 S N -0.483 115.107 115.700 -0.183 0.000 2.790 39 S HA 0.230 4.700 4.470 -0.000 0.000 0.292 39 S C -1.546 172.940 174.600 -0.191 0.000 1.197 39 S CA -0.777 57.331 58.200 -0.154 0.000 0.851 39 S CB 1.102 64.228 63.200 -0.123 0.000 1.217 39 S HN 0.022 nan 8.310 nan 0.000 0.526 40 D N 1.504 121.814 120.400 -0.149 0.000 2.443 40 D HA 0.214 4.854 4.640 -0.000 0.000 0.234 40 D C -0.259 175.934 176.300 -0.178 0.000 1.172 40 D CA 0.611 54.523 54.000 -0.147 0.000 0.878 40 D CB 0.164 40.898 40.800 -0.110 0.000 1.204 40 D HN 0.316 nan 8.370 nan 0.000 0.453 41 I N 1.573 122.040 120.570 -0.171 0.000 2.530 41 I HA 0.284 4.454 4.170 -0.000 0.000 0.297 41 I C 0.011 176.070 176.117 -0.097 0.000 1.011 41 I CA -0.636 60.571 61.300 -0.155 0.000 1.107 41 I CB 1.539 39.419 38.000 -0.200 0.000 1.285 41 I HN 0.133 nan 8.210 nan 0.000 0.436 42 L N 5.613 126.799 121.223 -0.062 0.000 2.282 42 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 42 L C -0.445 176.298 176.870 -0.211 0.000 1.033 42 L CA -0.867 53.884 54.840 -0.147 0.000 0.807 42 L CB 1.810 43.785 42.059 -0.140 0.000 1.209 42 L HN 0.181 nan 8.230 nan 0.000 0.423 43 V N 2.905 122.683 119.914 -0.227 0.000 2.370 43 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 43 V C -0.122 175.827 176.094 -0.243 0.000 1.029 43 V CA -0.583 61.638 62.300 -0.133 0.000 0.870 43 V CB 0.870 32.674 31.823 -0.032 0.000 0.984 43 V HN 0.578 nan 8.190 nan 0.000 0.451 44 H N 2.845 121.956 119.070 0.069 0.000 2.623 44 H HA 0.402 4.958 4.556 -0.000 0.000 0.299 44 H C -0.217 175.143 175.328 0.053 0.000 1.052 44 H CA -0.420 55.662 56.048 0.057 0.000 1.231 44 H CB 1.446 31.241 29.762 0.055 0.000 1.389 44 H HN 0.515 nan 8.280 nan 0.000 0.469 45 T N 2.163 116.794 114.554 0.129 0.000 2.902 45 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 45 T C 0.061 174.825 174.700 0.106 0.000 1.009 45 T CA -0.700 61.463 62.100 0.105 0.000 1.051 45 T CB 1.606 70.521 68.868 0.079 0.000 0.999 45 T HN 0.717 nan 8.240 nan 0.000 0.474 46 A N 2.333 125.217 122.820 0.107 0.000 2.429 46 A HA 0.565 4.885 4.320 -0.000 0.000 0.289 46 A C -1.519 176.147 177.584 0.136 0.000 1.043 46 A CA -0.712 51.388 52.037 0.106 0.000 0.722 46 A CB 0.744 19.784 19.000 0.068 0.000 1.243 46 A HN 0.783 nan 8.150 nan 0.000 0.415 47 Y N 2.104 122.416 120.300 0.020 0.000 2.304 47 Y HA 0.492 5.042 4.550 -0.000 0.000 0.328 47 Y C -0.273 175.634 175.900 0.012 0.000 1.123 47 Y CA -0.209 57.901 58.100 0.015 0.000 1.218 47 Y CB 1.088 39.556 38.460 0.013 0.000 1.207 47 Y HN 0.631 nan 8.280 nan 0.000 0.495 48 D N 4.907 124.912 120.400 -0.658 0.000 2.460 48 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 48 D C 0.371 176.159 176.300 -0.853 0.000 1.079 48 D CA -0.183 53.491 54.000 -0.543 0.000 0.864 48 D CB 0.863 41.497 40.800 -0.276 0.000 1.048 48 D HN 0.802 nan 8.370 nan 0.000 0.523 49 E N 0.859 120.639 120.200 -0.700 0.000 2.160 49 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 49 E C 1.792 178.286 176.600 -0.176 0.000 0.991 49 E CA 1.488 57.680 56.400 -0.348 0.000 0.810 49 E CB 0.229 29.912 29.700 -0.029 0.000 0.742 49 E HN 0.545 nan 8.360 nan 0.000 0.466 50 S N -0.442 115.166 115.700 -0.154 0.000 2.428 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 50 S C 1.999 176.552 174.600 -0.079 0.000 1.014 50 S CA 1.366 59.514 58.200 -0.085 0.000 0.957 50 S CB -0.217 62.942 63.200 -0.069 0.000 0.784 50 S HN 0.360 nan 8.310 nan 0.000 0.499 51 T N -3.052 111.431 114.554 -0.119 0.000 3.003 51 T HA 0.235 4.585 4.350 -0.000 0.000 0.261 51 T C 0.207 174.864 174.700 -0.070 0.000 1.003 51 T CA 0.413 62.464 62.100 -0.080 0.000 0.917 51 T CB -0.224 68.598 68.868 -0.076 0.000 1.084 51 T HN 0.208 nan 8.240 nan 0.000 0.522 52 D N 1.106 121.434 120.400 -0.121 0.000 2.723 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 52 D C -0.449 175.869 176.300 0.030 0.000 1.138 52 D CA 0.764 54.761 54.000 -0.004 0.000 0.676 52 D CB -1.394 39.457 40.800 0.086 0.000 1.069 52 D HN 0.785 nan 8.370 nan 0.000 0.430 53 E N -0.442 119.692 120.200 -0.110 0.000 2.263 53 E HA 0.585 4.935 4.350 -0.000 0.000 0.264 53 E C -0.446 176.167 176.600 0.021 0.000 0.923 53 E CA -0.889 55.500 56.400 -0.017 0.000 0.802 53 E CB 0.968 30.642 29.700 -0.044 0.000 1.228 53 E HN 0.186 nan 8.360 nan 0.000 0.417 54 N N 0.174 118.937 118.700 0.106 0.000 2.372 54 N HA 0.361 5.101 4.740 -0.000 0.000 0.291 54 N C -1.524 174.029 175.510 0.071 0.000 1.024 54 N CA -0.460 52.672 53.050 0.136 0.000 0.873 54 N CB 1.782 40.363 38.487 0.157 0.000 1.206 54 N HN 0.026 nan 8.380 nan 0.000 0.486 55 V N 3.096 123.049 119.914 0.064 0.000 2.398 55 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 55 V C -0.231 175.907 176.094 0.073 0.000 1.026 55 V CA -0.395 61.936 62.300 0.051 0.000 0.868 55 V CB 1.134 32.975 31.823 0.030 0.000 0.982 55 V HN 0.646 nan 8.190 nan 0.000 0.443 56 M N 5.749 125.393 119.600 0.075 0.000 2.125 56 M HA 0.453 4.933 4.480 -0.000 0.000 0.321 56 M C -1.021 175.348 176.300 0.115 0.000 0.983 56 M CA -0.652 54.705 55.300 0.095 0.000 0.934 56 M CB 1.783 34.434 32.600 0.085 0.000 1.542 56 M HN 0.479 nan 8.290 nan 0.000 0.424 57 L N 5.695 127.011 121.223 0.154 0.000 2.281 57 L HA 0.491 4.831 4.340 -0.000 0.000 0.285 57 L C -1.238 175.800 176.870 0.279 0.000 1.074 57 L CA 0.034 54.986 54.840 0.187 0.000 0.817 57 L CB 0.442 42.595 42.059 0.156 0.000 1.168 57 L HN 0.600 nan 8.230 nan 0.000 0.434 58 L N 5.658 127.036 121.223 0.259 0.000 2.265 58 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 58 L C 0.237 177.311 176.870 0.339 0.000 1.033 58 L CA -0.485 54.533 54.840 0.298 0.000 0.814 58 L CB 1.166 43.448 42.059 0.370 0.000 1.203 58 L HN 0.723 nan 8.230 nan 0.000 0.423 59 T N -1.006 113.745 114.554 0.328 0.000 2.930 59 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 59 T C 0.258 175.051 174.700 0.154 0.000 1.052 59 T CA -0.729 61.548 62.100 0.294 0.000 1.017 59 T CB 1.897 70.995 68.868 0.383 0.000 1.137 59 T HN 0.565 nan 8.240 nan 0.000 0.511 60 S N 1.016 116.769 115.700 0.088 0.000 2.596 60 S HA 0.216 4.686 4.470 -0.000 0.000 0.260 60 S C 0.097 174.651 174.600 -0.077 0.000 1.336 60 S CA -0.533 57.644 58.200 -0.038 0.000 0.993 60 S CB 0.045 63.214 63.200 -0.052 0.000 0.923 60 S HN 0.838 nan 8.310 nan 0.000 0.567 61 D N 0.251 120.554 120.400 -0.163 0.000 2.398 61 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 61 D C 0.507 176.490 176.300 -0.530 0.000 1.227 61 D CA 0.118 53.960 54.000 -0.264 0.000 0.980 61 D CB 0.890 41.581 40.800 -0.181 0.000 1.106 61 D HN 0.870 nan 8.370 nan 0.000 0.493 62 A N 1.138 123.541 122.820 -0.696 0.000 2.466 62 A HA 0.219 4.539 4.320 -0.000 0.000 0.238 62 A C -1.412 175.979 177.584 -0.321 0.000 1.074 62 A CA -0.564 51.020 52.037 -0.754 0.000 0.774 62 A CB -0.100 18.672 19.000 -0.380 0.000 1.015 62 A HN 0.548 nan 8.150 nan 0.000 0.498 63 P HA 0.045 nan 4.420 nan 0.000 0.245 63 P C 0.415 177.686 177.300 -0.048 0.000 1.206 63 P CA 0.641 63.674 63.100 -0.112 0.000 0.781 63 P CB 0.364 32.068 31.700 0.006 0.000 0.994 64 E N -0.434 119.701 120.200 -0.109 0.000 2.107 64 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 64 E C -0.000 176.676 176.600 0.128 0.000 0.982 64 E CA 0.460 56.867 56.400 0.013 0.000 0.809 64 E CB -1.019 28.672 29.700 -0.015 0.000 0.756 64 E HN 0.157 nan 8.360 nan 0.000 0.459 65 Y N 0.145 120.469 120.300 0.039 0.000 3.225 65 Y HA -0.300 4.250 4.550 -0.000 0.000 0.211 65 Y C 0.214 176.148 175.900 0.057 0.000 1.223 65 Y CA 0.604 58.738 58.100 0.056 0.000 1.284 65 Y CB -1.901 36.579 38.460 0.033 0.000 1.367 65 Y HN -0.066 nan 8.280 nan 0.000 0.566 66 K N 2.067 122.559 120.400 0.153 0.000 2.436 66 K HA 0.140 4.460 4.320 -0.000 0.000 0.282 66 K C -2.392 174.319 176.600 0.184 0.000 1.044 66 K CA -1.424 54.949 56.287 0.143 0.000 1.028 66 K CB 0.548 33.116 32.500 0.113 0.000 0.919 66 K HN -0.055 nan 8.250 nan 0.000 0.474 67 P HA -0.068 nan 4.420 nan 0.000 0.264 67 P C -0.977 176.468 177.300 0.242 0.000 1.193 67 P CA 0.041 63.245 63.100 0.174 0.000 0.763 67 P CB 0.426 32.185 31.700 0.099 0.000 0.810 68 W N 4.553 125.885 121.300 0.053 0.000 3.520 68 W HA 0.551 5.211 4.660 0.000 0.000 0.223 68 W C -0.610 175.930 176.519 0.035 0.000 1.110 68 W CA 0.727 58.096 57.345 0.040 0.000 1.552 68 W CB 0.679 30.164 29.460 0.041 0.000 0.775 68 W HN 0.417 nan 8.180 nan 0.000 0.794 69 A N 1.179 124.076 122.820 0.128 0.000 2.605 69 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 69 A C -2.469 175.148 177.584 0.055 0.000 1.062 69 A CA -0.574 51.431 52.037 -0.054 0.000 0.682 69 A CB 1.078 19.989 19.000 -0.149 0.000 1.278 69 A HN 0.057 nan 8.150 nan 0.000 0.410 70 L N 2.269 123.495 121.223 0.005 0.000 2.325 70 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 70 L C -1.188 175.695 176.870 0.022 0.000 1.004 70 L CA -0.463 54.395 54.840 0.030 0.000 0.823 70 L CB 1.310 43.376 42.059 0.012 0.000 1.236 70 L HN 0.541 nan 8.230 nan 0.000 0.415 71 V N 6.126 126.067 119.914 0.046 0.000 2.417 71 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 71 V C -0.053 176.062 176.094 0.036 0.000 1.024 71 V CA -0.598 61.724 62.300 0.038 0.000 0.861 71 V CB 1.913 33.768 31.823 0.053 0.000 0.985 71 V HN 0.528 nan 8.190 nan 0.000 0.436 72 I N 4.337 124.921 120.570 0.023 0.000 2.354 72 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 72 I C -0.049 176.083 176.117 0.024 0.000 0.989 72 I CA 0.012 61.325 61.300 0.021 0.000 1.188 72 I CB 1.479 39.484 38.000 0.007 0.000 1.342 72 I HN 0.650 nan 8.210 nan 0.000 0.457 73 Q N 5.145 124.965 119.800 0.034 0.000 2.340 73 Q HA 0.382 4.722 4.340 -0.000 0.000 0.268 73 Q C -1.307 174.717 176.000 0.040 0.000 1.031 73 Q CA -0.852 54.973 55.803 0.037 0.000 0.804 73 Q CB 1.993 30.758 28.738 0.045 0.000 1.286 73 Q HN 0.755 nan 8.270 nan 0.000 0.448 74 D N 0.907 121.326 120.400 0.032 0.000 2.506 74 D HA 0.069 4.709 4.640 -0.000 0.000 0.272 74 D C 0.719 177.045 176.300 0.044 0.000 1.214 74 D CA -0.190 53.830 54.000 0.033 0.000 1.067 74 D CB 0.674 41.486 40.800 0.020 0.000 1.117 74 D HN 0.475 nan 8.370 nan 0.000 0.578 75 S N -1.236 114.492 115.700 0.046 0.000 2.555 75 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 75 S C 0.576 175.197 174.600 0.035 0.000 0.978 75 S CA 0.279 58.510 58.200 0.051 0.000 0.934 75 S CB -0.941 62.292 63.200 0.055 0.000 0.766 75 S HN 0.530 nan 8.310 nan 0.000 0.533 76 N N 1.094 119.810 118.700 0.027 0.000 2.270 76 N HA 0.373 5.113 4.740 -0.000 0.000 0.198 76 N C 0.859 176.381 175.510 0.020 0.000 1.117 76 N CA 0.270 53.332 53.050 0.021 0.000 0.845 76 N CB 0.395 38.892 38.487 0.016 0.000 0.980 76 N HN 0.516 nan 8.380 nan 0.000 0.486 77 G N 1.427 110.242 108.800 0.025 0.000 2.176 77 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 77 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 77 G C -0.248 174.665 174.900 0.022 0.000 1.024 77 G CA -0.050 45.065 45.100 0.025 0.000 0.755 77 G HN 0.499 nan 8.290 nan 0.000 0.507 78 E N 0.157 120.369 120.200 0.020 0.000 2.200 78 E HA 0.410 4.760 4.350 -0.000 0.000 0.283 78 E C 0.429 177.040 176.600 0.018 0.000 1.015 78 E CA -0.714 55.696 56.400 0.017 0.000 0.819 78 E CB 0.342 30.050 29.700 0.013 0.000 1.081 78 E HN 0.511 nan 8.360 nan 0.000 0.397 79 N N 3.433 122.143 118.700 0.018 0.000 2.509 79 N HA 0.195 4.935 4.740 -0.000 0.000 0.287 79 N C -0.836 174.680 175.510 0.010 0.000 1.121 79 N CA -0.622 52.439 53.050 0.018 0.000 0.977 79 N CB 0.932 39.432 38.487 0.022 0.000 1.167 79 N HN 0.164 nan 8.380 nan 0.000 0.476 80 K N 2.724 123.128 120.400 0.008 0.000 2.413 80 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 80 K C -1.407 175.191 176.600 -0.005 0.000 0.946 80 K CA -0.517 55.769 56.287 -0.001 0.000 0.823 80 K CB 0.870 33.369 32.500 -0.003 0.000 1.109 80 K HN 0.524 nan 8.250 nan 0.000 0.427 81 I N 3.047 123.608 120.570 -0.016 0.000 2.433 81 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 81 I C -0.048 176.038 176.117 -0.052 0.000 1.001 81 I CA -0.733 60.549 61.300 -0.029 0.000 1.119 81 I CB 1.892 39.870 38.000 -0.038 0.000 1.289 81 I HN 0.304 nan 8.210 nan 0.000 0.438 82 K N 7.295 127.659 120.400 -0.060 0.000 2.394 82 K HA 0.496 4.816 4.320 -0.000 0.000 0.260 82 K C -0.978 175.544 176.600 -0.129 0.000 0.967 82 K CA -0.727 55.513 56.287 -0.078 0.000 0.855 82 K CB 1.014 33.483 32.500 -0.053 0.000 1.101 82 K HN 0.447 nan 8.250 nan 0.000 0.433 83 M N 5.059 124.552 119.600 -0.178 0.000 2.217 83 M HA 0.251 4.731 4.480 -0.000 0.000 0.354 83 M C -0.109 176.069 176.300 -0.205 0.000 1.225 83 M CA -0.137 54.992 55.300 -0.287 0.000 1.137 83 M CB 0.209 32.614 32.600 -0.325 0.000 1.576 83 M HN 0.613 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.095 121.223 -0.213 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 84 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502