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 2p5t_1_C DATA FIRST_RESID 66 DATA SEQUENCE MLNPVEDYEL TLKIEIVKER GANLLSRLYR YQDSQGISID DESNPWILMS DATA SEQUENCE DDLSDLIHTN IYLVETFDEI ERYSGYLDGI ERMLEISEKR MVA 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 66 M HA 0.000 nan 4.480 nan 0.000 0.227 66 M C 0.000 176.324 176.300 0.039 0.000 1.140 66 M CA 0.000 55.315 55.300 0.025 0.000 0.988 66 M CB 0.000 32.610 32.600 0.017 0.000 1.302 67 L N 1.173 122.421 121.223 0.042 0.000 2.381 67 L HA 0.500 4.839 4.340 -0.002 0.000 0.268 67 L C 0.211 177.120 176.870 0.065 0.000 0.997 67 L CA -0.523 54.358 54.840 0.069 0.000 0.818 67 L CB 1.665 43.770 42.059 0.076 0.000 1.310 67 L HN 0.161 nan 8.230 nan 0.000 0.416 68 N N 2.544 121.291 118.700 0.077 0.000 2.292 68 N HA -0.025 4.714 4.740 -0.002 0.000 0.242 68 N C -1.745 173.811 175.510 0.077 0.000 1.243 68 N CA -0.671 52.421 53.050 0.069 0.000 0.851 68 N CB 1.094 39.623 38.487 0.071 0.000 1.093 68 N HN 0.349 nan 8.380 nan 0.000 0.450 69 P HA -0.116 nan 4.420 nan 0.000 0.216 69 P C 1.494 178.855 177.300 0.102 0.000 1.150 69 P CA 0.715 63.854 63.100 0.066 0.000 0.837 69 P CB 0.315 32.037 31.700 0.036 0.000 0.786 70 V N 0.137 120.109 119.914 0.096 0.000 2.295 70 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 70 V C 2.279 178.476 176.094 0.172 0.000 1.049 70 V CA 1.921 64.296 62.300 0.125 0.000 1.024 70 V CB -1.055 30.819 31.823 0.085 0.000 0.648 70 V HN 0.184 nan 8.190 nan 0.000 0.447 71 E N -0.548 119.751 120.200 0.165 0.000 2.106 71 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 71 E C 1.932 178.692 176.600 0.265 0.000 0.984 71 E CA 1.378 57.932 56.400 0.256 0.000 0.806 71 E CB -0.169 29.686 29.700 0.259 0.000 0.750 71 E HN 0.584 nan 8.360 nan 0.000 0.458 72 D N -0.212 120.284 120.400 0.161 0.000 2.144 72 D HA -0.180 4.458 4.640 -0.002 0.000 0.200 72 D C 1.611 177.982 176.300 0.118 0.000 0.978 72 D CA 0.777 54.830 54.000 0.089 0.000 0.833 72 D CB -0.029 40.817 40.800 0.076 0.000 0.961 72 D HN 0.134 nan 8.370 nan 0.000 0.470 73 Y N 1.196 121.523 120.300 0.045 0.000 2.337 73 Y HA 0.004 4.553 4.550 -0.002 0.000 0.293 73 Y C 1.986 177.925 175.900 0.065 0.000 1.123 73 Y CA 1.088 59.212 58.100 0.040 0.000 1.201 73 Y CB 0.005 38.487 38.460 0.036 0.000 1.011 73 Y HN -0.095 nan 8.280 nan 0.000 0.545 74 E N 0.132 120.383 120.200 0.085 0.000 2.085 74 E HA -0.242 4.106 4.350 -0.002 0.000 0.194 74 E C 2.196 178.846 176.600 0.082 0.000 0.994 74 E CA 1.410 57.865 56.400 0.093 0.000 0.801 74 E CB -0.597 29.270 29.700 0.278 0.000 0.743 74 E HN 0.474 nan 8.360 nan 0.000 0.453 75 L N 0.994 122.216 121.223 -0.002 0.000 2.046 75 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 75 L C 2.304 179.058 176.870 -0.193 0.000 1.077 75 L CA 1.804 56.469 54.840 -0.292 0.000 0.747 75 L CB -0.763 40.952 42.059 -0.573 0.000 0.896 75 L HN 0.044 nan 8.230 nan 0.000 0.432 76 T N 0.020 114.475 114.554 -0.165 0.000 2.665 76 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 76 T C 1.905 176.487 174.700 -0.197 0.000 1.035 76 T CA 2.135 64.146 62.100 -0.148 0.000 1.151 76 T CB -0.463 68.348 68.868 -0.096 0.000 0.862 76 T HN 0.296 nan 8.240 nan 0.000 0.438 77 L N 0.365 121.388 121.223 -0.333 0.000 2.042 77 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 77 L C 2.715 179.516 176.870 -0.115 0.000 1.076 77 L CA 1.455 56.138 54.840 -0.261 0.000 0.749 77 L CB -0.470 41.397 42.059 -0.319 0.000 0.893 77 L HN 0.176 nan 8.230 nan 0.000 0.432 78 K N 0.122 120.477 120.400 -0.074 0.000 2.057 78 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 78 K C 2.125 178.688 176.600 -0.062 0.000 1.050 78 K CA 1.332 57.602 56.287 -0.027 0.000 0.935 78 K CB -0.216 32.310 32.500 0.045 0.000 0.715 78 K HN 0.236 nan 8.250 nan 0.000 0.439 79 I N 1.072 121.582 120.570 -0.100 0.000 2.286 79 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 79 I C 2.545 178.622 176.117 -0.065 0.000 1.115 79 I CA 1.269 62.500 61.300 -0.116 0.000 1.392 79 I CB -0.154 37.781 38.000 -0.110 0.000 1.065 79 I HN 0.268 nan 8.210 nan 0.000 0.418 80 E N 1.081 121.259 120.200 -0.036 0.000 2.047 80 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 80 E C 2.366 178.961 176.600 -0.008 0.000 0.987 80 E CA 1.085 57.485 56.400 -0.000 0.000 0.799 80 E CB 0.179 29.877 29.700 -0.004 0.000 0.752 80 E HN 0.281 nan 8.360 nan 0.000 0.449 81 I N 1.054 121.611 120.570 -0.021 0.000 2.087 81 I HA -0.281 3.888 4.170 -0.002 0.000 0.240 81 I C 2.534 178.646 176.117 -0.009 0.000 1.054 81 I CA 1.123 62.416 61.300 -0.011 0.000 1.311 81 I CB -1.187 36.807 38.000 -0.010 0.000 1.024 81 I HN 0.111 nan 8.210 nan 0.000 0.402 82 V N 0.891 120.795 119.914 -0.018 0.000 2.407 82 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 82 V C 2.622 178.711 176.094 -0.009 0.000 1.055 82 V CA 1.680 63.976 62.300 -0.006 0.000 1.049 82 V CB -0.746 31.071 31.823 -0.011 0.000 0.662 82 V HN 0.430 nan 8.190 nan 0.000 0.455 83 K N 0.197 120.573 120.400 -0.040 0.000 2.009 83 K HA -0.244 4.075 4.320 -0.002 0.000 0.210 83 K C 2.157 178.753 176.600 -0.005 0.000 1.049 83 K CA 2.049 58.310 56.287 -0.043 0.000 0.929 83 K CB -0.170 32.299 32.500 -0.051 0.000 0.714 83 K HN 0.559 nan 8.250 nan 0.000 0.440 84 E N 0.159 120.363 120.200 0.007 0.000 2.058 84 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 84 E C 2.292 178.892 176.600 0.001 0.000 0.997 84 E CA 1.129 57.537 56.400 0.013 0.000 0.801 84 E CB -0.108 29.602 29.700 0.016 0.000 0.746 84 E HN 0.267 nan 8.360 nan 0.000 0.450 85 R N 0.322 120.820 120.500 -0.004 0.000 2.097 85 R HA -0.170 4.169 4.340 -0.002 0.000 0.236 85 R C 2.457 178.740 176.300 -0.028 0.000 1.135 85 R CA 1.841 57.933 56.100 -0.013 0.000 0.934 85 R CB -0.659 29.636 30.300 -0.008 0.000 0.846 85 R HN 0.231 nan 8.270 nan 0.000 0.431 86 G N -0.017 108.770 108.800 -0.022 0.000 2.476 86 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.218 86 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.218 86 G C 1.551 176.410 174.900 -0.067 0.000 1.164 86 G CA 1.145 46.220 45.100 -0.042 0.000 0.768 86 G HN 0.546 nan 8.290 nan 0.000 0.560 87 A N 1.231 124.026 122.820 -0.041 0.000 1.903 87 A HA -0.203 4.115 4.320 -0.002 0.000 0.219 87 A C 2.303 179.855 177.584 -0.053 0.000 1.191 87 A CA 2.174 54.192 52.037 -0.032 0.000 0.638 87 A CB -0.545 18.467 19.000 0.020 0.000 0.823 87 A HN 0.392 nan 8.150 nan 0.000 0.451 88 N N -0.282 118.395 118.700 -0.040 0.000 2.270 88 N HA -0.027 4.712 4.740 -0.002 0.000 0.181 88 N C 1.686 177.154 175.510 -0.070 0.000 1.016 88 N CA 1.049 54.074 53.050 -0.042 0.000 0.870 88 N CB -0.417 38.056 38.487 -0.024 0.000 0.979 88 N HN 0.517 nan 8.380 nan 0.000 0.431 89 L N 0.306 121.477 121.223 -0.086 0.000 2.046 89 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 89 L C 2.250 179.026 176.870 -0.157 0.000 1.077 89 L CA 0.614 55.389 54.840 -0.108 0.000 0.747 89 L CB -0.340 41.650 42.059 -0.116 0.000 0.896 89 L HN 0.119 nan 8.230 nan 0.000 0.432 90 L N -0.656 120.439 121.223 -0.213 0.000 1.989 90 L HA -0.255 4.084 4.340 -0.002 0.000 0.211 90 L C 2.673 179.229 176.870 -0.524 0.000 1.071 90 L CA 1.909 56.503 54.840 -0.410 0.000 0.749 90 L CB -0.578 41.217 42.059 -0.441 0.000 0.890 90 L HN 0.093 nan 8.230 nan 0.000 0.431 91 S N -0.747 114.776 115.700 -0.295 0.000 2.365 91 S HA -0.287 4.182 4.470 -0.002 0.000 0.225 91 S C 2.120 176.698 174.600 -0.037 0.000 1.039 91 S CA 1.739 59.875 58.200 -0.107 0.000 1.033 91 S CB -0.429 62.764 63.200 -0.011 0.000 0.887 91 S HN 0.427 nan 8.310 nan 0.000 0.447 92 R N 0.274 120.737 120.500 -0.061 0.000 2.091 92 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 92 R C 2.293 178.584 176.300 -0.016 0.000 1.136 92 R CA 1.446 57.527 56.100 -0.031 0.000 0.959 92 R CB -0.432 29.838 30.300 -0.051 0.000 0.856 92 R HN 0.343 nan 8.270 nan 0.000 0.437 93 L N 0.094 121.278 121.223 -0.066 0.000 2.141 93 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 93 L C 1.730 178.671 176.870 0.117 0.000 1.094 93 L CA 1.566 56.397 54.840 -0.015 0.000 0.763 93 L CB -0.548 41.481 42.059 -0.051 0.000 0.908 93 L HN 0.164 nan 8.230 nan 0.000 0.437 94 Y N 0.193 120.508 120.300 0.025 0.000 2.145 94 Y HA -0.163 4.386 4.550 -0.002 0.000 0.286 94 Y C 2.791 178.684 175.900 -0.011 0.000 1.145 94 Y CA 1.249 59.357 58.100 0.013 0.000 1.148 94 Y CB -0.836 37.635 38.460 0.019 0.000 0.981 94 Y HN 0.184 nan 8.280 nan 0.000 0.507 95 R N -1.277 119.324 120.500 0.169 0.000 2.105 95 R HA -0.247 4.092 4.340 -0.002 0.000 0.239 95 R C 2.182 178.501 176.300 0.032 0.000 1.135 95 R CA 1.846 57.993 56.100 0.078 0.000 0.967 95 R CB -0.762 29.575 30.300 0.061 0.000 0.861 95 R HN 0.419 nan 8.270 nan 0.000 0.442 96 Y N 1.654 121.897 120.300 -0.095 0.000 2.184 96 Y HA -0.190 4.359 4.550 -0.001 0.000 0.290 96 Y C 2.187 177.950 175.900 -0.229 0.000 1.129 96 Y CA 1.490 59.473 58.100 -0.195 0.000 1.144 96 Y CB -0.117 38.155 38.460 -0.315 0.000 0.995 96 Y HN 0.004 nan 8.280 nan 0.000 0.513 97 Q N 0.088 119.760 119.800 -0.214 0.000 2.135 97 Q HA -0.221 4.117 4.340 -0.002 0.000 0.204 97 Q C 1.757 177.619 176.000 -0.229 0.000 0.981 97 Q CA 1.728 57.376 55.803 -0.258 0.000 0.856 97 Q CB -0.163 28.567 28.738 -0.014 0.000 0.902 97 Q HN 0.506 nan 8.270 nan 0.000 0.425 98 D N -0.128 120.186 120.400 -0.143 0.000 2.104 98 D HA -0.146 4.493 4.640 -0.002 0.000 0.194 98 D C 2.080 178.282 176.300 -0.164 0.000 0.994 98 D CA 1.742 55.670 54.000 -0.121 0.000 0.830 98 D CB -0.355 40.404 40.800 -0.067 0.000 0.959 98 D HN 0.265 nan 8.370 nan 0.000 0.452 99 S N -0.183 115.386 115.700 -0.219 0.000 2.474 99 S HA -0.113 4.356 4.470 -0.002 0.000 0.235 99 S C 1.488 175.920 174.600 -0.280 0.000 0.997 99 S CA 0.697 58.764 58.200 -0.221 0.000 0.949 99 S CB -0.006 63.069 63.200 -0.209 0.000 0.766 99 S HN 0.088 nan 8.310 nan 0.000 0.517 100 Q N 0.409 119.974 119.800 -0.393 0.000 2.319 100 Q HA 0.288 4.627 4.340 -0.002 0.000 0.202 100 Q C 1.377 177.263 176.000 -0.190 0.000 0.896 100 Q CA 0.538 56.132 55.803 -0.349 0.000 0.942 100 Q CB 0.060 28.465 28.738 -0.555 0.000 1.083 100 Q HN 0.753 nan 8.270 nan 0.000 0.510 101 G N 1.929 110.636 108.800 -0.154 0.000 2.203 101 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.263 101 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.263 101 G C 0.260 175.120 174.900 -0.067 0.000 1.012 101 G CA 0.185 45.230 45.100 -0.093 0.000 0.749 101 G HN 0.393 nan 8.290 nan 0.000 0.512 102 I N 1.375 121.899 120.570 -0.077 0.000 2.517 102 I HA 0.205 4.374 4.170 -0.002 0.000 0.285 102 I C 1.201 177.306 176.117 -0.020 0.000 1.106 102 I CA 0.068 61.354 61.300 -0.023 0.000 1.402 102 I CB 1.151 39.156 38.000 0.009 0.000 1.399 102 I HN 0.165 nan 8.210 nan 0.000 0.535 103 S N 5.178 120.875 115.700 -0.006 0.000 2.549 103 S HA 0.193 4.662 4.470 -0.002 0.000 0.279 103 S C 1.477 176.071 174.600 -0.010 0.000 1.321 103 S CA -0.486 57.706 58.200 -0.013 0.000 1.054 103 S CB 0.417 63.614 63.200 -0.006 0.000 0.899 103 S HN 0.506 nan 8.310 nan 0.000 0.497 104 I N 2.473 123.023 120.570 -0.034 0.000 2.188 104 I HA -0.325 3.844 4.170 -0.002 0.000 0.246 104 I C 1.749 177.861 176.117 -0.009 0.000 1.033 104 I CA 2.138 63.410 61.300 -0.047 0.000 1.307 104 I CB -0.237 37.725 38.000 -0.063 0.000 1.005 104 I HN 0.763 nan 8.210 nan 0.000 0.421 105 D N -1.488 118.915 120.400 0.004 0.000 2.440 105 D HA -0.028 4.610 4.640 -0.002 0.000 0.216 105 D C 0.561 176.878 176.300 0.029 0.000 1.150 105 D CA -0.101 53.910 54.000 0.019 0.000 0.832 105 D CB -0.547 40.260 40.800 0.012 0.000 0.992 105 D HN 0.166 nan 8.370 nan 0.000 0.502 106 D N 1.768 122.189 120.400 0.034 0.000 2.598 106 D HA -0.026 4.612 4.640 -0.002 0.000 0.231 106 D C 0.850 177.183 176.300 0.055 0.000 1.127 106 D CA 0.114 54.139 54.000 0.041 0.000 1.126 106 D CB 0.104 40.931 40.800 0.045 0.000 1.124 106 D HN 0.234 nan 8.370 nan 0.000 0.485 107 E N -0.127 120.101 120.200 0.046 0.000 2.267 107 E HA -0.196 4.152 4.350 -0.002 0.000 0.197 107 E C 1.855 178.481 176.600 0.043 0.000 0.998 107 E CA 0.801 57.230 56.400 0.048 0.000 0.830 107 E CB 0.162 29.884 29.700 0.038 0.000 0.751 107 E HN 0.317 nan 8.360 nan 0.000 0.491 108 S N 0.838 116.561 115.700 0.038 0.000 2.399 108 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 108 S C 0.970 175.593 174.600 0.040 0.000 1.022 108 S CA 0.358 58.577 58.200 0.032 0.000 0.983 108 S CB -0.153 63.064 63.200 0.028 0.000 0.803 108 S HN 0.165 nan 8.310 nan 0.000 0.480 109 N N 1.751 120.488 118.700 0.063 0.000 2.497 109 N HA 0.132 4.870 4.740 -0.002 0.000 0.268 109 N C -2.053 173.507 175.510 0.083 0.000 1.171 109 N CA -1.400 51.705 53.050 0.093 0.000 0.948 109 N CB 1.482 40.055 38.487 0.143 0.000 1.069 109 N HN 0.118 nan 8.380 nan 0.000 0.460 110 P HA -0.061 nan 4.420 nan 0.000 0.217 110 P C 0.821 178.097 177.300 -0.040 0.000 1.150 110 P CA 1.298 64.355 63.100 -0.072 0.000 0.832 110 P CB 0.013 31.585 31.700 -0.213 0.000 0.787 111 W N -0.663 120.677 121.300 0.068 0.000 2.374 111 W HA -0.122 4.538 4.660 -0.000 0.000 0.288 111 W C 2.035 178.608 176.519 0.089 0.000 1.218 111 W CA 0.168 57.567 57.345 0.090 0.000 1.245 111 W CB -0.678 28.865 29.460 0.139 0.000 1.126 111 W HN -0.128 nan 8.180 nan 0.000 0.545 112 I N 0.055 120.800 120.570 0.293 0.000 2.394 112 I HA -0.252 3.917 4.170 -0.002 0.000 0.251 112 I C 2.143 178.351 176.117 0.152 0.000 1.136 112 I CA 1.435 62.858 61.300 0.205 0.000 1.425 112 I CB -1.490 36.598 38.000 0.147 0.000 1.079 112 I HN 0.102 nan 8.210 nan 0.000 0.425 113 L N -0.319 120.969 121.223 0.109 0.000 2.012 113 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 113 L C 2.750 179.672 176.870 0.087 0.000 1.073 113 L CA 1.519 56.402 54.840 0.071 0.000 0.748 113 L CB -0.391 41.684 42.059 0.027 0.000 0.891 113 L HN 0.217 nan 8.230 nan 0.000 0.431 114 M N -0.490 119.172 119.600 0.104 0.000 2.065 114 M HA -0.208 4.271 4.480 -0.002 0.000 0.259 114 M C 2.580 178.958 176.300 0.129 0.000 1.069 114 M CA 2.357 57.728 55.300 0.118 0.000 1.110 114 M CB -0.518 32.162 32.600 0.133 0.000 1.328 114 M HN 0.366 nan 8.290 nan 0.000 0.405 115 S N -0.133 115.667 115.700 0.166 0.000 2.399 115 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 115 S C 1.303 175.987 174.600 0.139 0.000 1.022 115 S CA 1.384 59.676 58.200 0.154 0.000 0.983 115 S CB -0.596 62.775 63.200 0.284 0.000 0.803 115 S HN 0.374 nan 8.310 nan 0.000 0.480 116 D N 1.912 122.391 120.400 0.133 0.000 2.084 116 D HA -0.053 4.586 4.640 -0.002 0.000 0.196 116 D C 1.738 178.079 176.300 0.068 0.000 0.985 116 D CA 1.414 55.475 54.000 0.102 0.000 0.826 116 D CB -0.781 40.071 40.800 0.086 0.000 0.978 116 D HN 0.349 nan 8.370 nan 0.000 0.456 117 D N -0.133 120.309 120.400 0.069 0.000 2.106 117 D HA -0.152 4.487 4.640 -0.002 0.000 0.191 117 D C 2.043 178.380 176.300 0.063 0.000 0.997 117 D CA 0.602 54.632 54.000 0.051 0.000 0.834 117 D CB -0.235 40.614 40.800 0.082 0.000 0.956 117 D HN 0.059 nan 8.370 nan 0.000 0.448 118 L N 0.512 121.806 121.223 0.117 0.000 2.012 118 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 118 L C 2.301 179.144 176.870 -0.044 0.000 1.073 118 L CA 2.611 57.507 54.840 0.093 0.000 0.748 118 L CB -1.081 40.988 42.059 0.017 0.000 0.891 118 L HN 0.175 nan 8.230 nan 0.000 0.431 119 S N -1.772 113.870 115.700 -0.097 0.000 2.423 119 S HA -0.141 4.328 4.470 -0.002 0.000 0.231 119 S C 1.640 176.051 174.600 -0.315 0.000 1.014 119 S CA 0.924 58.938 58.200 -0.309 0.000 0.965 119 S CB -0.770 62.328 63.200 -0.170 0.000 0.785 119 S HN 0.496 nan 8.310 nan 0.000 0.495 120 D N 2.112 122.464 120.400 -0.079 0.000 2.144 120 D HA 0.017 4.656 4.640 -0.002 0.000 0.199 120 D C 1.842 178.140 176.300 -0.004 0.000 0.984 120 D CA 0.973 54.971 54.000 -0.003 0.000 0.834 120 D CB -0.337 40.473 40.800 0.016 0.000 0.955 120 D HN 0.434 nan 8.370 nan 0.000 0.465 121 L N -0.008 121.201 121.223 -0.024 0.000 2.068 121 L HA -0.053 4.285 4.340 -0.002 0.000 0.204 121 L C 2.173 179.033 176.870 -0.018 0.000 1.076 121 L CA 0.356 55.223 54.840 0.044 0.000 0.753 121 L CB -0.305 41.807 42.059 0.089 0.000 0.910 121 L HN -0.017 nan 8.230 nan 0.000 0.439 122 I N 0.042 120.552 120.570 -0.100 0.000 2.264 122 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 122 I C 2.626 178.704 176.117 -0.066 0.000 1.111 122 I CA 1.728 62.935 61.300 -0.155 0.000 1.382 122 I CB -1.387 36.497 38.000 -0.193 0.000 1.060 122 I HN 0.332 nan 8.210 nan 0.000 0.418 123 H N -0.498 118.592 119.070 0.034 0.000 2.497 123 H HA 0.128 4.683 4.556 -0.002 0.000 0.282 123 H C 1.773 177.222 175.328 0.201 0.000 1.003 123 H CA 1.323 57.451 56.048 0.133 0.000 1.307 123 H CB 0.095 29.927 29.762 0.116 0.000 1.437 123 H HN 0.291 nan 8.280 nan 0.000 0.544 124 T N -0.801 113.879 114.554 0.209 0.000 3.425 124 T HA 0.022 4.371 4.350 -0.002 0.000 0.225 124 T C 1.654 176.421 174.700 0.111 0.000 0.992 124 T CA -0.060 62.164 62.100 0.208 0.000 1.174 124 T CB -0.133 68.828 68.868 0.156 0.000 1.240 124 T HN 0.055 nan 8.240 nan 0.000 0.350 125 N N 1.751 120.489 118.700 0.064 0.000 2.137 125 N HA 0.001 4.740 4.740 -0.002 0.000 0.190 125 N C 1.678 177.178 175.510 -0.018 0.000 1.017 125 N CA 0.878 53.969 53.050 0.068 0.000 0.859 125 N CB -0.352 38.212 38.487 0.128 0.000 1.002 125 N HN 0.329 nan 8.380 nan 0.000 0.428 126 I N -0.405 120.071 120.570 -0.157 0.000 2.361 126 I HA -0.284 3.885 4.170 -0.002 0.000 0.251 126 I C 0.865 176.765 176.117 -0.362 0.000 1.133 126 I CA 1.233 62.270 61.300 -0.438 0.000 1.413 126 I CB -0.009 37.699 38.000 -0.486 0.000 1.073 126 I HN 0.144 nan 8.210 nan 0.000 0.424 127 Y N 0.216 120.473 120.300 -0.072 0.000 2.578 127 Y HA 0.040 4.589 4.550 -0.002 0.000 0.297 127 Y C 1.529 177.389 175.900 -0.067 0.000 1.176 127 Y CA 0.510 58.572 58.100 -0.062 0.000 1.315 127 Y CB -0.449 37.999 38.460 -0.020 0.000 1.031 127 Y HN 0.174 nan 8.280 nan 0.000 0.524 128 L N -1.067 120.180 121.223 0.040 0.000 2.728 128 L HA 0.209 4.548 4.340 -0.002 0.000 0.238 128 L C 0.143 176.984 176.870 -0.048 0.000 1.143 128 L CA -0.225 54.622 54.840 0.012 0.000 0.937 128 L CB 0.125 42.202 42.059 0.031 0.000 1.225 128 L HN -0.198 nan 8.230 nan 0.000 0.507 129 V N 0.986 120.828 119.914 -0.119 0.000 2.637 129 V HA 0.011 4.130 4.120 -0.002 0.000 0.296 129 V C 0.879 176.885 176.094 -0.146 0.000 1.046 129 V CA 0.555 62.752 62.300 -0.172 0.000 1.066 129 V CB 1.370 33.006 31.823 -0.312 0.000 0.968 129 V HN 0.389 nan 8.190 nan 0.000 0.483 130 E N 1.241 121.360 120.200 -0.134 0.000 2.743 130 E HA 0.155 4.504 4.350 -0.002 0.000 0.222 130 E C 0.074 176.582 176.600 -0.153 0.000 0.959 130 E CA 0.015 56.335 56.400 -0.133 0.000 1.198 130 E CB 1.409 31.064 29.700 -0.074 0.000 1.100 130 E HN 0.698 nan 8.360 nan 0.000 0.518 131 T N -1.772 112.686 114.554 -0.160 0.000 2.906 131 T HA 0.320 4.668 4.350 -0.002 0.000 0.295 131 T C 0.072 174.677 174.700 -0.159 0.000 1.061 131 T CA -0.549 61.478 62.100 -0.121 0.000 1.000 131 T CB 0.726 69.587 68.868 -0.012 0.000 1.103 131 T HN -0.094 nan 8.240 nan 0.000 0.486 132 F N 1.332 121.273 119.950 -0.015 0.000 2.234 132 F HA 0.060 4.586 4.527 -0.002 0.000 0.299 132 F C 2.110 177.906 175.800 -0.007 0.000 1.087 132 F CA 0.938 58.929 58.000 -0.016 0.000 1.340 132 F CB -0.032 38.961 39.000 -0.011 0.000 1.031 132 F HN 0.556 nan 8.300 nan 0.000 0.500 133 D N -0.217 120.287 120.400 0.174 0.000 2.264 133 D HA -0.148 4.491 4.640 -0.002 0.000 0.208 133 D C 2.043 178.394 176.300 0.086 0.000 0.966 133 D CA 0.800 54.866 54.000 0.111 0.000 0.864 133 D CB -0.287 40.563 40.800 0.084 0.000 0.933 133 D HN 0.369 nan 8.370 nan 0.000 0.499 134 E N -0.101 120.134 120.200 0.057 0.000 2.208 134 E HA -0.093 4.255 4.350 -0.002 0.000 0.193 134 E C 1.920 178.563 176.600 0.071 0.000 0.988 134 E CA 0.212 56.650 56.400 0.063 0.000 0.828 134 E CB 0.203 29.902 29.700 -0.002 0.000 0.763 134 E HN 0.115 nan 8.360 nan 0.000 0.478 135 I N 1.627 122.204 120.570 0.012 0.000 2.179 135 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 135 I C 2.177 178.363 176.117 0.114 0.000 1.088 135 I CA 1.277 62.586 61.300 0.016 0.000 1.357 135 I CB -0.867 37.147 38.000 0.023 0.000 1.051 135 I HN 0.171 nan 8.210 nan 0.000 0.409 136 E N 0.412 120.680 120.200 0.114 0.000 2.031 136 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 136 E C 2.158 178.833 176.600 0.124 0.000 0.994 136 E CA 0.746 57.210 56.400 0.106 0.000 0.800 136 E CB -0.555 29.195 29.700 0.082 0.000 0.752 136 E HN 0.340 nan 8.360 nan 0.000 0.447 137 R N -0.161 120.416 120.500 0.128 0.000 2.191 137 R HA -0.256 4.083 4.340 -0.002 0.000 0.248 137 R C 2.394 178.783 176.300 0.147 0.000 1.127 137 R CA 2.062 58.235 56.100 0.121 0.000 0.943 137 R CB -0.634 29.747 30.300 0.134 0.000 0.891 137 R HN 0.285 nan 8.270 nan 0.000 0.439 138 Y N 0.248 120.566 120.300 0.030 0.000 2.114 138 Y HA -0.251 4.297 4.550 -0.002 0.000 0.284 138 Y C 2.934 178.898 175.900 0.107 0.000 1.143 138 Y CA 1.936 60.074 58.100 0.063 0.000 1.135 138 Y CB -0.125 38.347 38.460 0.020 0.000 0.980 138 Y HN 0.319 nan 8.280 nan 0.000 0.499 139 S N -0.940 114.895 115.700 0.224 0.000 2.423 139 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 139 S C 2.229 176.878 174.600 0.080 0.000 1.014 139 S CA 0.836 59.111 58.200 0.125 0.000 0.965 139 S CB -1.077 62.175 63.200 0.087 0.000 0.785 139 S HN 0.485 nan 8.310 nan 0.000 0.495 140 G N 0.424 109.277 108.800 0.089 0.000 2.432 140 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.219 140 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.219 140 G C 1.186 176.130 174.900 0.074 0.000 1.135 140 G CA 0.835 45.972 45.100 0.062 0.000 0.767 140 G HN 0.558 nan 8.290 nan 0.000 0.550 141 Y N 1.347 121.615 120.300 -0.053 0.000 2.092 141 Y HA -0.039 4.510 4.550 -0.002 0.000 0.282 141 Y C 2.605 178.465 175.900 -0.066 0.000 1.126 141 Y CA 1.228 59.274 58.100 -0.089 0.000 1.111 141 Y CB -0.650 37.705 38.460 -0.175 0.000 0.987 141 Y HN 0.085 nan 8.280 nan 0.000 0.489 142 L N 0.249 121.352 121.223 -0.199 0.000 2.064 142 L HA -0.345 3.994 4.340 -0.002 0.000 0.216 142 L C 2.140 178.899 176.870 -0.185 0.000 1.077 142 L CA 1.829 56.518 54.840 -0.251 0.000 0.766 142 L CB -0.904 41.108 42.059 -0.078 0.000 0.890 142 L HN 0.281 nan 8.230 nan 0.000 0.435 143 D N 0.154 120.495 120.400 -0.099 0.000 2.116 143 D HA -0.162 4.477 4.640 -0.002 0.000 0.193 143 D C 2.095 178.339 176.300 -0.094 0.000 0.998 143 D CA 1.621 55.578 54.000 -0.072 0.000 0.836 143 D CB -0.544 40.237 40.800 -0.032 0.000 0.951 143 D HN 0.388 nan 8.370 nan 0.000 0.449 144 G N 0.906 109.639 108.800 -0.112 0.000 2.433 144 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 144 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 144 G C 1.803 176.616 174.900 -0.144 0.000 1.186 144 G CA 0.563 45.600 45.100 -0.106 0.000 0.779 144 G HN 0.269 nan 8.290 nan 0.000 0.543 145 I N 0.604 121.021 120.570 -0.255 0.000 2.151 145 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 145 I C 2.691 178.731 176.117 -0.128 0.000 1.080 145 I CA 1.826 62.991 61.300 -0.226 0.000 1.339 145 I CB -0.323 37.459 38.000 -0.363 0.000 1.039 145 I HN 0.340 nan 8.210 nan 0.000 0.409 146 E N 1.105 121.227 120.200 -0.131 0.000 2.051 146 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 146 E C 2.398 178.958 176.600 -0.067 0.000 0.991 146 E CA 1.105 57.451 56.400 -0.090 0.000 0.799 146 E CB 0.052 29.704 29.700 -0.080 0.000 0.748 146 E HN 0.351 nan 8.360 nan 0.000 0.449 147 R N -0.320 120.143 120.500 -0.062 0.000 2.091 147 R HA -0.144 4.194 4.340 -0.002 0.000 0.238 147 R C 2.442 178.720 176.300 -0.036 0.000 1.136 147 R CA 1.823 57.896 56.100 -0.045 0.000 0.959 147 R CB -0.228 30.047 30.300 -0.041 0.000 0.856 147 R HN 0.322 nan 8.270 nan 0.000 0.437 148 M N 0.180 119.763 119.600 -0.029 0.000 2.200 148 M HA -0.108 4.371 4.480 -0.002 0.000 0.265 148 M C 2.194 178.507 176.300 0.022 0.000 1.066 148 M CA 1.261 56.569 55.300 0.012 0.000 1.127 148 M CB -0.072 32.541 32.600 0.022 0.000 1.379 148 M HN 0.135 nan 8.290 nan 0.000 0.420 149 L N -0.017 121.187 121.223 -0.030 0.000 2.012 149 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 149 L C 2.602 179.384 176.870 -0.147 0.000 1.073 149 L CA 1.242 55.994 54.840 -0.147 0.000 0.748 149 L CB -0.630 41.353 42.059 -0.127 0.000 0.891 149 L HN 0.288 nan 8.230 nan 0.000 0.431 150 E N 0.179 120.329 120.200 -0.084 0.000 2.065 150 E HA -0.275 4.074 4.350 -0.002 0.000 0.201 150 E C 2.192 178.758 176.600 -0.057 0.000 1.016 150 E CA 1.758 58.121 56.400 -0.062 0.000 0.818 150 E CB -0.367 29.308 29.700 -0.042 0.000 0.749 150 E HN 0.559 nan 8.360 nan 0.000 0.453 151 I N 0.788 121.331 120.570 -0.044 0.000 2.252 151 I HA -0.205 3.963 4.170 -0.002 0.000 0.245 151 I C 2.505 178.605 176.117 -0.028 0.000 1.102 151 I CA 0.727 62.014 61.300 -0.022 0.000 1.385 151 I CB -0.177 37.822 38.000 -0.002 0.000 1.064 151 I HN -0.054 nan 8.210 nan 0.000 0.414 152 S N 0.305 115.953 115.700 -0.087 0.000 2.368 152 S HA -0.178 4.291 4.470 -0.002 0.000 0.224 152 S C 1.875 176.403 174.600 -0.121 0.000 1.029 152 S CA 1.309 59.409 58.200 -0.167 0.000 0.988 152 S CB -0.208 62.615 63.200 -0.628 0.000 0.838 152 S HN 0.453 nan 8.310 nan 0.000 0.462 153 E N 0.975 121.082 120.200 -0.155 0.000 2.106 153 E HA -0.099 4.249 4.350 -0.002 0.000 0.192 153 E C 2.050 178.655 176.600 0.010 0.000 0.984 153 E CA 0.856 57.236 56.400 -0.033 0.000 0.806 153 E CB -0.050 29.618 29.700 -0.053 0.000 0.750 153 E HN 0.414 nan 8.360 nan 0.000 0.458 154 K N 0.540 120.936 120.400 -0.006 0.000 2.148 154 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 154 K C 2.192 178.806 176.600 0.022 0.000 1.050 154 K CA 0.570 56.861 56.287 0.006 0.000 0.942 154 K CB -0.052 32.448 32.500 -0.001 0.000 0.724 154 K HN -0.029 nan 8.250 nan 0.000 0.446 155 R N 0.852 121.372 120.500 0.034 0.000 2.189 155 R HA 0.012 4.351 4.340 -0.002 0.000 0.223 155 R C 2.024 178.360 176.300 0.060 0.000 1.092 155 R CA 0.868 56.999 56.100 0.051 0.000 0.989 155 R CB 0.020 30.363 30.300 0.072 0.000 0.876 155 R HN 0.199 nan 8.270 nan 0.000 0.457 156 M N -0.246 119.397 119.600 0.071 0.000 2.254 156 M HA -0.082 4.397 4.480 -0.002 0.000 0.265 156 M C 1.559 177.880 176.300 0.035 0.000 1.066 156 M CA 1.042 56.378 55.300 0.061 0.000 1.123 156 M CB 0.403 33.049 32.600 0.077 0.000 1.388 156 M HN -0.054 nan 8.290 nan 0.000 0.425 157 V N -0.656 119.276 119.914 0.029 0.000 3.633 157 V HA 0.229 4.348 4.120 -0.002 0.000 0.283 157 V C 1.111 177.215 176.094 0.016 0.000 1.305 157 V CA -0.052 62.259 62.300 0.019 0.000 1.153 157 V CB -1.734 30.097 31.823 0.015 0.000 0.950 157 V HN 0.279 nan 8.190 nan 0.000 0.432 158 A N 0.000 122.832 122.820 0.020 0.000 2.254 158 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 158 A CA 0.000 52.047 52.037 0.018 0.000 0.836 158 A CB 0.000 19.013 19.000 0.022 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486