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 1c9s_1_V DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.729 174.700 0.049 0.000 0.000 5 T CA 0.000 62.123 62.100 0.037 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 1.624 120.358 118.700 0.057 0.000 2.535 6 N HA 0.459 5.203 4.740 0.006 0.000 0.294 6 N C -0.412 175.155 175.510 0.095 0.000 1.408 6 N CA -0.149 52.945 53.050 0.073 0.000 0.927 6 N CB 0.686 39.209 38.487 0.060 0.000 1.276 6 N HN 0.403 nan 8.380 nan 0.000 0.505 7 S N -0.207 115.561 115.700 0.113 0.000 2.600 7 S HA 0.073 4.546 4.470 0.006 0.000 0.265 7 S C 0.177 174.891 174.600 0.189 0.000 1.325 7 S CA -0.360 57.928 58.200 0.146 0.000 1.002 7 S CB 0.715 64.021 63.200 0.177 0.000 0.921 7 S HN 0.299 nan 8.310 nan 0.000 0.554 8 D N 0.563 121.074 120.400 0.185 0.000 2.362 8 D HA 0.323 4.966 4.640 0.006 0.000 0.238 8 D C -0.320 176.091 176.300 0.183 0.000 1.212 8 D CA 0.582 54.658 54.000 0.127 0.000 0.902 8 D CB 0.356 41.233 40.800 0.129 0.000 1.180 8 D HN 0.378 nan 8.370 nan 0.000 0.445 9 F N -1.386 118.561 119.950 -0.004 0.000 2.664 9 F HA 0.592 5.123 4.527 0.007 0.000 0.317 9 F C -0.938 174.789 175.800 -0.123 0.000 1.108 9 F CA -1.211 56.719 58.000 -0.117 0.000 0.957 9 F CB 0.837 39.784 39.000 -0.089 0.000 1.365 9 F HN 0.094 nan 8.300 nan 0.000 0.475 10 V N -0.298 119.647 119.914 0.052 0.000 2.769 10 V HA 0.887 5.010 4.120 0.006 0.000 0.312 10 V C -1.336 174.834 176.094 0.126 0.000 1.061 10 V CA -1.055 61.232 62.300 -0.021 0.000 0.931 10 V CB 1.326 33.085 31.823 -0.107 0.000 1.010 10 V HN 0.867 nan 8.190 nan 0.000 0.433 11 V N 4.950 124.908 119.914 0.075 0.000 2.417 11 V HA 0.585 4.708 4.120 0.006 0.000 0.291 11 V C -0.247 175.852 176.094 0.009 0.000 1.024 11 V CA -0.271 62.079 62.300 0.084 0.000 0.861 11 V CB 1.341 33.231 31.823 0.112 0.000 0.985 11 V HN 0.817 nan 8.190 nan 0.000 0.436 12 I N 4.758 125.338 120.570 0.017 0.000 2.447 12 I HA 0.472 4.646 4.170 0.006 0.000 0.287 12 I C -0.270 175.876 176.117 0.048 0.000 1.023 12 I CA -0.499 60.807 61.300 0.011 0.000 1.083 12 I CB 1.856 39.851 38.000 -0.009 0.000 1.245 12 I HN 0.498 nan 8.210 nan 0.000 0.434 13 K N 5.961 126.418 120.400 0.096 0.000 2.367 13 K HA 0.691 5.015 4.320 0.006 0.000 0.263 13 K C -0.358 176.293 176.600 0.085 0.000 1.000 13 K CA -0.519 55.831 56.287 0.104 0.000 0.891 13 K CB 1.439 34.037 32.500 0.162 0.000 1.117 13 K HN 0.736 nan 8.250 nan 0.000 0.443 14 A N 5.074 127.922 122.820 0.046 0.000 2.520 14 A HA 0.134 4.458 4.320 0.006 0.000 0.245 14 A C 0.575 178.179 177.584 0.033 0.000 1.072 14 A CA -0.004 52.052 52.037 0.032 0.000 0.761 14 A CB -0.047 18.962 19.000 0.014 0.000 1.004 14 A HN 0.934 nan 8.150 nan 0.000 0.499 15 L N 1.546 122.789 121.223 0.034 0.000 2.640 15 L HA 0.241 4.584 4.340 0.006 0.000 0.230 15 L C 0.758 177.636 176.870 0.013 0.000 1.123 15 L CA 0.233 55.087 54.840 0.023 0.000 0.900 15 L CB -0.459 41.619 42.059 0.032 0.000 1.146 15 L HN 0.976 nan 8.230 nan 0.000 0.484 16 E N -2.301 117.906 120.200 0.011 0.000 2.437 16 E HA 0.276 4.629 4.350 0.006 0.000 0.280 16 E C -1.541 175.060 176.600 0.002 0.000 1.044 16 E CA -0.969 55.434 56.400 0.005 0.000 0.826 16 E CB 1.077 30.780 29.700 0.005 0.000 1.358 16 E HN -0.236 nan 8.360 nan 0.000 0.459 17 D N -0.385 120.015 120.400 -0.000 0.000 2.362 17 D HA 0.367 5.010 4.640 0.006 0.000 0.242 17 D C 0.960 177.257 176.300 -0.005 0.000 1.132 17 D CA 1.593 55.592 54.000 -0.003 0.000 0.907 17 D CB 1.175 41.974 40.800 -0.003 0.000 1.195 17 D HN 0.855 nan 8.370 nan 0.000 0.429 18 G N 0.180 108.974 108.800 -0.009 0.000 2.159 18 G HA2 -0.257 3.707 3.960 0.006 0.000 0.256 18 G HA3 -0.257 3.707 3.960 0.006 0.000 0.256 18 G C 0.369 175.258 174.900 -0.020 0.000 0.977 18 G CA 0.149 45.240 45.100 -0.015 0.000 0.652 18 G HN 0.488 nan 8.290 nan 0.000 0.531 19 V N 1.208 121.112 119.914 -0.017 0.000 2.694 19 V HA 0.120 4.244 4.120 0.006 0.000 0.306 19 V C 0.790 176.858 176.094 -0.043 0.000 1.054 19 V CA 0.347 62.633 62.300 -0.023 0.000 1.161 19 V CB 0.863 32.678 31.823 -0.013 0.000 0.916 19 V HN 0.446 nan 8.190 nan 0.000 0.490 20 N N 3.085 121.749 118.700 -0.060 0.000 2.392 20 N HA 0.429 5.173 4.740 0.006 0.000 0.283 20 N C -1.140 174.303 175.510 -0.112 0.000 1.003 20 N CA -0.486 52.505 53.050 -0.098 0.000 0.892 20 N CB 2.232 40.647 38.487 -0.120 0.000 1.193 20 N HN 0.399 nan 8.380 nan 0.000 0.487 21 V N 4.692 124.535 119.914 -0.119 0.000 2.311 21 V HA 0.416 4.540 4.120 0.006 0.000 0.275 21 V C 0.206 176.192 176.094 -0.180 0.000 1.022 21 V CA -0.507 61.721 62.300 -0.119 0.000 0.830 21 V CB 0.586 32.367 31.823 -0.070 0.000 1.012 21 V HN 0.517 nan 8.190 nan 0.000 0.452 22 I N 3.760 124.178 120.570 -0.254 0.000 2.377 22 I HA 0.604 4.777 4.170 0.006 0.000 0.293 22 I C 0.912 176.838 176.117 -0.318 0.000 0.987 22 I CA -0.315 60.738 61.300 -0.413 0.000 1.185 22 I CB 1.761 39.304 38.000 -0.762 0.000 1.341 22 I HN 0.646 nan 8.210 nan 0.000 0.455 23 G N 6.520 115.105 108.800 -0.358 0.000 2.322 23 G HA2 0.602 4.566 3.960 0.006 0.000 0.309 23 G HA3 0.602 4.566 3.960 0.006 0.000 0.309 23 G C -0.888 173.836 174.900 -0.294 0.000 1.121 23 G CA -0.363 44.542 45.100 -0.324 0.000 0.886 23 G HN 0.266 nan 8.290 nan 0.000 0.447 24 L N 2.044 123.285 121.223 0.030 0.000 2.309 24 L HA 0.385 4.729 4.340 0.006 0.000 0.282 24 L C 1.246 178.298 176.870 0.304 0.000 1.036 24 L CA -0.516 54.450 54.840 0.210 0.000 0.806 24 L CB 1.660 43.857 42.059 0.229 0.000 1.220 24 L HN 0.669 nan 8.230 nan 0.000 0.429 25 T N 0.504 115.264 114.554 0.343 0.000 2.908 25 T HA 0.139 4.492 4.350 0.006 0.000 0.301 25 T C 0.418 175.231 174.700 0.189 0.000 1.019 25 T CA -0.533 61.754 62.100 0.312 0.000 1.152 25 T CB 0.237 69.244 68.868 0.232 0.000 0.966 25 T HN 0.568 nan 8.240 nan 0.000 0.540 26 R N 1.894 122.482 120.500 0.147 0.000 2.643 26 R HA 0.491 4.835 4.340 0.006 0.000 0.270 26 R C 0.889 177.215 176.300 0.044 0.000 1.061 26 R CA 1.077 57.221 56.100 0.073 0.000 1.107 26 R CB -0.362 29.953 30.300 0.025 0.000 0.999 26 R HN 1.200 nan 8.270 nan 0.000 0.460 27 G N 1.118 109.935 108.800 0.029 0.000 2.318 27 G HA2 -0.062 3.902 3.960 0.006 0.000 0.367 27 G HA3 -0.062 3.902 3.960 0.006 0.000 0.367 27 G C 0.122 175.034 174.900 0.021 0.000 1.260 27 G CA -0.129 44.981 45.100 0.016 0.000 1.055 27 G HN 0.712 nan 8.290 nan 0.000 0.484 28 A N -0.727 122.102 122.820 0.016 0.000 2.015 28 A HA 0.307 4.631 4.320 0.006 0.000 0.219 28 A C 1.078 178.674 177.584 0.020 0.000 1.163 28 A CA 2.586 54.632 52.037 0.014 0.000 0.646 28 A CB -0.377 18.629 19.000 0.010 0.000 0.806 28 A HN 0.902 nan 8.150 nan 0.000 0.448 29 D N -1.073 119.344 120.400 0.029 0.000 2.193 29 D HA 0.467 5.111 4.640 0.006 0.000 0.249 29 D C -0.902 175.428 176.300 0.050 0.000 1.034 29 D CA 0.107 54.126 54.000 0.033 0.000 0.902 29 D CB 1.148 41.969 40.800 0.035 0.000 1.182 29 D HN -0.059 nan 8.370 nan 0.000 0.436 30 T N 3.934 118.513 114.554 0.042 0.000 3.155 30 T HA 0.362 4.716 4.350 0.006 0.000 0.384 30 T C 0.042 174.767 174.700 0.042 0.000 1.351 30 T CA -0.754 61.384 62.100 0.063 0.000 1.198 30 T CB 0.193 69.094 68.868 0.056 0.000 1.106 30 T HN 0.382 nan 8.240 nan 0.000 0.564 31 R N 0.741 121.289 120.500 0.081 0.000 3.029 31 R HA 0.734 5.078 4.340 0.006 0.000 0.239 31 R C -1.254 175.190 176.300 0.240 0.000 1.351 31 R CA -0.898 55.226 56.100 0.040 0.000 1.052 31 R CB 0.845 31.164 30.300 0.031 0.000 1.354 31 R HN 0.074 nan 8.270 nan 0.000 0.499 32 F N 1.656 121.628 119.950 0.036 0.000 2.411 32 F HA 0.255 4.786 4.527 0.006 0.000 0.350 32 F C 1.101 176.927 175.800 0.044 0.000 1.114 32 F CA -1.130 56.866 58.000 -0.007 0.000 1.135 32 F CB 1.064 40.043 39.000 -0.035 0.000 1.120 32 F HN 0.792 nan 8.300 nan 0.000 0.495 33 H N -0.560 118.657 119.070 0.245 0.000 2.654 33 H HA 0.251 4.811 4.556 0.006 0.000 0.264 33 H C -0.283 175.165 175.328 0.201 0.000 0.954 33 H CA 0.316 56.474 56.048 0.184 0.000 1.199 33 H CB 0.230 30.084 29.762 0.153 0.000 1.446 33 H HN 0.575 nan 8.280 nan 0.000 0.516 34 H N -0.522 118.408 119.070 -0.233 0.000 3.112 34 H HA 0.480 5.040 4.556 0.006 0.000 0.347 34 H C -1.700 173.502 175.328 -0.211 0.000 1.188 34 H CA -0.702 55.278 56.048 -0.113 0.000 1.240 34 H CB 1.979 31.744 29.762 0.005 0.000 1.920 34 H HN 0.156 nan 8.280 nan 0.000 0.535 35 S N 3.052 118.284 115.700 -0.779 0.000 2.596 35 S HA 0.310 4.783 4.470 0.006 0.000 0.318 35 S C -1.021 173.171 174.600 -0.680 0.000 1.097 35 S CA -0.691 57.161 58.200 -0.579 0.000 1.080 35 S CB 0.867 63.846 63.200 -0.368 0.000 0.991 35 S HN 0.629 nan 8.310 nan 0.000 0.471 36 E N 3.495 123.507 120.200 -0.313 0.000 2.167 36 E HA 0.365 4.719 4.350 0.006 0.000 0.284 36 E C -1.046 175.501 176.600 -0.088 0.000 1.016 36 E CA -0.320 56.027 56.400 -0.089 0.000 0.817 36 E CB 0.538 30.294 29.700 0.093 0.000 1.080 36 E HN 0.395 nan 8.360 nan 0.000 0.397 37 K N 3.814 124.172 120.400 -0.070 0.000 2.227 37 K HA 0.416 4.740 4.320 0.006 0.000 0.280 37 K C -0.720 175.866 176.600 -0.024 0.000 1.041 37 K CA -0.158 56.098 56.287 -0.052 0.000 0.905 37 K CB 0.871 33.341 32.500 -0.050 0.000 1.068 37 K HN 0.452 nan 8.250 nan 0.000 0.470 38 L N 2.955 124.165 121.223 -0.022 0.000 2.341 38 L HA 0.383 4.727 4.340 0.006 0.000 0.278 38 L C -0.269 176.596 176.870 -0.008 0.000 1.005 38 L CA -1.118 53.716 54.840 -0.010 0.000 0.818 38 L CB 1.595 43.650 42.059 -0.007 0.000 1.259 38 L HN 0.558 nan 8.230 nan 0.000 0.418 39 D N 2.028 122.426 120.400 -0.004 0.000 2.358 39 D HA 0.066 4.709 4.640 0.006 0.000 0.244 39 D C 0.072 176.372 176.300 0.000 0.000 1.163 39 D CA -0.318 53.680 54.000 -0.003 0.000 0.945 39 D CB 1.086 41.885 40.800 -0.002 0.000 1.152 39 D HN 0.324 nan 8.370 nan 0.000 0.451 40 K N -0.038 120.363 120.400 0.001 0.000 2.472 40 K HA 0.155 4.479 4.320 0.006 0.000 0.280 40 K C 0.930 177.532 176.600 0.003 0.000 1.028 40 K CA 0.783 57.071 56.287 0.003 0.000 1.045 40 K CB -0.007 32.493 32.500 0.001 0.000 0.902 40 K HN 0.602 nan 8.250 nan 0.000 0.478 41 G N 2.868 111.672 108.800 0.006 0.000 2.241 41 G HA2 -0.263 3.701 3.960 0.006 0.000 0.244 41 G HA3 -0.263 3.701 3.960 0.006 0.000 0.244 41 G C -0.152 174.753 174.900 0.009 0.000 0.998 41 G CA 0.140 45.243 45.100 0.005 0.000 0.621 41 G HN 0.678 nan 8.290 nan 0.000 0.519 42 E N -0.006 120.200 120.200 0.009 0.000 2.373 42 E HA 0.496 4.850 4.350 0.006 0.000 0.263 42 E C -0.133 176.476 176.600 0.015 0.000 1.073 42 E CA -0.175 56.230 56.400 0.008 0.000 0.894 42 E CB 1.786 31.489 29.700 0.004 0.000 1.008 42 E HN 0.154 nan 8.360 nan 0.000 0.420 43 V N 3.324 123.246 119.914 0.013 0.000 2.555 43 V HA 0.378 4.501 4.120 0.006 0.000 0.302 43 V C -0.850 175.247 176.094 0.005 0.000 1.038 43 V CA -0.843 61.469 62.300 0.020 0.000 0.887 43 V CB 1.656 33.495 31.823 0.027 0.000 0.991 43 V HN 0.412 nan 8.190 nan 0.000 0.434 44 L N 6.022 127.248 121.223 0.005 0.000 2.381 44 L HA 0.702 5.046 4.340 0.006 0.000 0.274 44 L C -0.981 175.883 176.870 -0.010 0.000 0.988 44 L CA 0.064 54.898 54.840 -0.009 0.000 0.824 44 L CB 1.555 43.608 42.059 -0.008 0.000 1.263 44 L HN 0.579 nan 8.230 nan 0.000 0.410 45 I N 5.363 125.912 120.570 -0.035 0.000 2.354 45 I HA 0.767 4.941 4.170 0.006 0.000 0.286 45 I C -0.184 175.894 176.117 -0.066 0.000 1.007 45 I CA -0.325 60.948 61.300 -0.046 0.000 1.167 45 I CB 1.611 39.521 38.000 -0.150 0.000 1.320 45 I HN 0.758 nan 8.210 nan 0.000 0.458 46 A N 5.917 128.727 122.820 -0.016 0.000 2.414 46 A HA 0.691 5.015 4.320 0.006 0.000 0.306 46 A C -0.760 176.790 177.584 -0.056 0.000 1.054 46 A CA -0.634 51.370 52.037 -0.056 0.000 0.724 46 A CB 1.389 20.340 19.000 -0.081 0.000 1.267 46 A HN 0.672 nan 8.150 nan 0.000 0.418 47 Q N 0.334 120.104 119.800 -0.050 0.000 2.256 47 Q HA 0.506 4.850 4.340 0.006 0.000 0.232 47 Q C -1.197 174.694 176.000 -0.181 0.000 0.965 47 Q CA -0.297 55.486 55.803 -0.033 0.000 0.908 47 Q CB 0.984 29.758 28.738 0.059 0.000 1.209 47 Q HN 0.641 nan 8.270 nan 0.000 0.489 48 F N 0.727 120.732 119.950 0.092 0.000 2.418 48 F HA 0.278 4.808 4.527 0.005 0.000 0.341 48 F C 0.966 176.807 175.800 0.069 0.000 1.120 48 F CA 0.066 58.110 58.000 0.074 0.000 1.232 48 F CB 1.069 40.099 39.000 0.051 0.000 1.175 48 F HN 0.505 nan 8.300 nan 0.000 0.569 49 T N -2.149 112.560 114.554 0.259 0.000 2.754 49 T HA 0.239 4.593 4.350 0.006 0.000 0.296 49 T C 0.677 175.436 174.700 0.098 0.000 1.205 49 T CA -0.727 61.466 62.100 0.155 0.000 1.009 49 T CB 1.318 70.270 68.868 0.140 0.000 1.368 49 T HN 0.657 nan 8.240 nan 0.000 0.509 50 E N -0.285 119.931 120.200 0.027 0.000 2.171 50 E HA -0.262 4.092 4.350 0.006 0.000 0.197 50 E C 1.247 177.659 176.600 -0.314 0.000 0.997 50 E CA 1.787 58.105 56.400 -0.136 0.000 0.810 50 E CB -0.191 29.391 29.700 -0.196 0.000 0.738 50 E HN 0.762 nan 8.360 nan 0.000 0.467 51 H N -1.522 117.539 119.070 -0.015 0.000 2.582 51 H HA 0.197 4.757 4.556 0.006 0.000 0.269 51 H C -0.228 175.119 175.328 0.031 0.000 0.962 51 H CA 0.868 56.863 56.048 -0.087 0.000 1.230 51 H CB 0.998 30.583 29.762 -0.296 0.000 1.445 51 H HN -0.100 nan 8.280 nan 0.000 0.528 52 T N -0.002 114.698 114.554 0.244 0.000 2.833 52 T HA 0.210 4.563 4.350 0.006 0.000 0.297 52 T C 0.488 175.401 174.700 0.354 0.000 1.015 52 T CA -0.413 61.909 62.100 0.371 0.000 0.963 52 T CB 1.302 70.404 68.868 0.390 0.000 0.955 52 T HN 0.287 nan 8.240 nan 0.000 0.449 53 S N 1.011 116.889 115.700 0.298 0.000 2.603 53 S HA 0.658 5.132 4.470 0.006 0.000 0.232 53 S C 0.468 175.189 174.600 0.201 0.000 1.016 53 S CA -0.344 57.981 58.200 0.208 0.000 0.976 53 S CB 0.503 63.742 63.200 0.065 0.000 0.921 53 S HN 0.858 nan 8.310 nan 0.000 0.516 54 A N 0.801 123.818 122.820 0.328 0.000 2.574 54 A HA 0.789 5.113 4.320 0.006 0.000 0.297 54 A C -1.510 176.235 177.584 0.269 0.000 1.062 54 A CA -0.737 51.492 52.037 0.321 0.000 0.686 54 A CB 1.043 20.147 19.000 0.172 0.000 1.285 54 A HN 0.368 nan 8.150 nan 0.000 0.403 55 I N 1.325 122.034 120.570 0.232 0.000 2.466 55 I HA 0.433 4.607 4.170 0.006 0.000 0.289 55 I C -0.198 175.935 176.117 0.026 0.000 1.026 55 I CA -0.431 60.908 61.300 0.065 0.000 1.078 55 I CB 2.210 40.198 38.000 -0.020 0.000 1.249 55 I HN 0.683 nan 8.210 nan 0.000 0.429 56 K N 5.700 126.069 120.400 -0.052 0.000 2.221 56 K HA 0.757 5.080 4.320 0.006 0.000 0.258 56 K C -1.599 174.949 176.600 -0.086 0.000 0.944 56 K CA -0.545 55.712 56.287 -0.050 0.000 0.823 56 K CB 2.057 34.524 32.500 -0.054 0.000 1.113 56 K HN 0.399 nan 8.250 nan 0.000 0.431 57 V N 4.653 124.537 119.914 -0.050 0.000 2.444 57 V HA 0.456 4.579 4.120 0.006 0.000 0.294 57 V C -0.497 175.575 176.094 -0.038 0.000 1.022 57 V CA -0.837 61.431 62.300 -0.054 0.000 0.850 57 V CB 1.491 33.292 31.823 -0.036 0.000 0.992 57 V HN 0.766 nan 8.190 nan 0.000 0.426 58 R N 2.778 123.250 120.500 -0.048 0.000 2.494 58 R HA 0.763 5.107 4.340 0.006 0.000 0.305 58 R C 0.249 176.536 176.300 -0.021 0.000 0.959 58 R CA 0.081 56.164 56.100 -0.027 0.000 0.864 58 R CB 1.969 32.251 30.300 -0.031 0.000 1.159 58 R HN 1.133 nan 8.270 nan 0.000 0.446 59 G N 1.975 110.770 108.800 -0.007 0.000 2.555 59 G HA2 -0.180 3.784 3.960 0.006 0.000 0.686 59 G HA3 -0.180 3.784 3.960 0.006 0.000 0.686 59 G C -1.315 173.589 174.900 0.006 0.000 1.275 59 G CA -0.974 44.124 45.100 -0.002 0.000 0.871 59 G HN 0.493 nan 8.290 nan 0.000 0.603 60 K N 0.295 120.702 120.400 0.012 0.000 2.349 60 K HA 0.629 4.952 4.320 0.006 0.000 0.289 60 K C 0.239 176.859 176.600 0.033 0.000 1.064 60 K CA 0.390 56.691 56.287 0.023 0.000 0.947 60 K CB 0.335 32.848 32.500 0.021 0.000 1.007 60 K HN 1.609 nan 8.250 nan 0.000 0.478 61 A N 4.131 126.980 122.820 0.048 0.000 2.604 61 A HA 0.306 4.630 4.320 0.006 0.000 0.295 61 A C -2.213 175.441 177.584 0.117 0.000 1.067 61 A CA -0.755 51.324 52.037 0.069 0.000 0.683 61 A CB 0.817 19.837 19.000 0.034 0.000 1.281 61 A HN 0.713 nan 8.150 nan 0.000 0.407 62 Y N 1.552 121.852 120.300 0.001 0.000 2.328 62 Y HA 0.743 5.295 4.550 0.004 0.000 0.337 62 Y C -0.797 175.106 175.900 0.006 0.000 1.008 62 Y CA -0.760 57.343 58.100 0.005 0.000 1.129 62 Y CB 0.848 39.311 38.460 0.005 0.000 1.185 62 Y HN 0.529 nan 8.280 nan 0.000 0.476 63 I N 6.483 126.761 120.570 -0.487 0.000 2.436 63 I HA 0.333 4.507 4.170 0.006 0.000 0.289 63 I C -0.982 174.852 176.117 -0.471 0.000 1.010 63 I CA -0.750 60.343 61.300 -0.345 0.000 1.098 63 I CB 1.972 39.871 38.000 -0.169 0.000 1.266 63 I HN 0.529 nan 8.210 nan 0.000 0.434 64 Q N 4.580 124.187 119.800 -0.322 0.000 2.316 64 Q HA 0.593 4.937 4.340 0.006 0.000 0.264 64 Q C -0.406 175.497 176.000 -0.163 0.000 0.987 64 Q CA -0.675 54.985 55.803 -0.238 0.000 0.852 64 Q CB 2.745 31.400 28.738 -0.138 0.000 1.287 64 Q HN 0.776 nan 8.270 nan 0.000 0.448 65 T N -2.268 112.186 114.554 -0.167 0.000 2.831 65 T HA 0.347 4.701 4.350 0.006 0.000 0.287 65 T C 0.652 175.198 174.700 -0.257 0.000 1.070 65 T CA -0.875 61.095 62.100 -0.217 0.000 1.010 65 T CB 1.445 70.207 68.868 -0.178 0.000 1.264 65 T HN 0.669 nan 8.240 nan 0.000 0.532 66 R N -0.498 119.766 120.500 -0.393 0.000 2.159 66 R HA -0.116 4.228 4.340 0.006 0.000 0.237 66 R C 1.115 177.238 176.300 -0.295 0.000 1.131 66 R CA 1.435 57.301 56.100 -0.390 0.000 0.982 66 R CB -0.386 29.617 30.300 -0.494 0.000 0.868 66 R HN 0.680 nan 8.270 nan 0.000 0.453 67 H N -1.149 117.886 119.070 -0.058 0.000 2.526 67 H HA 0.326 4.884 4.556 0.003 0.000 0.274 67 H C 0.926 176.231 175.328 -0.039 0.000 0.999 67 H CA 0.774 56.797 56.048 -0.041 0.000 1.157 67 H CB 0.775 30.518 29.762 -0.031 0.000 1.407 67 H HN 0.486 nan 8.280 nan 0.000 0.568 68 G N 0.034 108.844 108.800 0.017 0.000 2.270 68 G HA2 0.028 3.992 3.960 0.006 0.000 0.268 68 G HA3 0.028 3.992 3.960 0.006 0.000 0.268 68 G C -1.044 173.823 174.900 -0.054 0.000 1.312 68 G CA -0.377 44.723 45.100 0.000 0.000 1.050 68 G HN 0.401 nan 8.290 nan 0.000 0.474 69 V N -1.563 118.320 119.914 -0.052 0.000 2.864 69 V HA 0.962 5.086 4.120 0.006 0.000 0.314 69 V C -0.076 175.962 176.094 -0.093 0.000 1.073 69 V CA -0.682 61.536 62.300 -0.136 0.000 0.956 69 V CB 1.692 33.454 31.823 -0.101 0.000 1.023 69 V HN 1.801 nan 8.190 nan 0.000 0.435 70 I N 0.941 121.413 120.570 -0.164 0.000 2.828 70 I HA 0.537 4.711 4.170 0.006 0.000 0.295 70 I C -1.138 174.939 176.117 -0.067 0.000 1.459 70 I CA -0.307 60.952 61.300 -0.067 0.000 1.015 70 I CB 2.486 40.460 38.000 -0.044 0.000 1.345 70 I HN 0.904 nan 8.210 nan 0.000 0.449 71 E N 4.233 124.443 120.200 0.017 0.000 2.171 71 E HA 0.406 4.760 4.350 0.006 0.000 0.271 71 E C -0.785 175.833 176.600 0.029 0.000 0.916 71 E CA -0.703 55.729 56.400 0.052 0.000 0.774 71 E CB 1.868 31.632 29.700 0.107 0.000 1.128 71 E HN 0.602 nan 8.360 nan 0.000 0.403 72 S N 2.571 118.284 115.700 0.023 0.000 2.632 72 S HA 0.309 4.783 4.470 0.006 0.000 0.267 72 S C -0.136 174.479 174.600 0.025 0.000 1.276 72 S CA -0.843 57.368 58.200 0.017 0.000 0.998 72 S CB 0.920 64.125 63.200 0.008 0.000 0.953 72 S HN 0.505 nan 8.310 nan 0.000 0.547 73 E N 0.122 120.333 120.200 0.019 0.000 2.272 73 E HA 0.596 4.949 4.350 0.006 0.000 0.269 73 E C -0.039 176.569 176.600 0.014 0.000 0.877 73 E CA -1.344 55.067 56.400 0.019 0.000 0.755 73 E CB 1.492 31.203 29.700 0.020 0.000 1.192 73 E HN 0.696 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.807 108.800 0.012 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 74 G CA 0.000 45.106 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925