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 2hin_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPEELVRHF GDVEKAAVGV GVTPGAVYQW LQAGEIPPLR QSDIEVRTAY DATA SEQUENCE KLKSDFTSQR MGKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 K N 2.336 122.736 120.400 0.001 0.000 2.126 2 K HA 0.494 4.814 4.320 0.000 0.000 0.257 2 K C -1.811 174.817 176.600 0.046 0.000 1.007 2 K CA -1.414 54.883 56.287 0.015 0.000 0.928 2 K CB 0.830 33.344 32.500 0.024 0.000 1.013 2 K HN 0.418 nan 8.250 nan 0.000 0.473 3 P HA -0.127 nan 4.420 nan 0.000 0.218 3 P C 0.462 177.831 177.300 0.115 0.000 1.148 3 P CA 1.368 64.553 63.100 0.143 0.000 0.822 3 P CB 0.363 32.181 31.700 0.198 0.000 0.784 4 E N 0.137 120.387 120.200 0.083 0.000 2.153 4 E HA -0.166 4.185 4.350 0.000 0.000 0.194 4 E C 1.987 178.633 176.600 0.077 0.000 0.988 4 E CA 1.061 57.504 56.400 0.071 0.000 0.811 4 E CB -0.665 29.069 29.700 0.055 0.000 0.746 4 E HN 0.452 nan 8.360 nan 0.000 0.466 5 E N 0.019 120.262 120.200 0.072 0.000 2.106 5 E HA -0.150 4.200 4.350 0.000 0.000 0.192 5 E C 1.980 178.646 176.600 0.111 0.000 0.984 5 E CA 0.607 57.049 56.400 0.071 0.000 0.806 5 E CB -0.103 29.623 29.700 0.043 0.000 0.750 5 E HN 0.132 nan 8.360 nan 0.000 0.458 6 L N 0.848 122.153 121.223 0.137 0.000 2.012 6 L HA -0.176 4.164 4.340 0.000 0.000 0.210 6 L C 2.190 179.243 176.870 0.305 0.000 1.073 6 L CA 1.513 56.491 54.840 0.230 0.000 0.748 6 L CB -0.389 41.816 42.059 0.243 0.000 0.891 6 L HN -0.065 nan 8.230 nan 0.000 0.431 7 V N 0.009 120.042 119.914 0.198 0.000 2.358 7 V HA -0.265 3.856 4.120 0.000 0.000 0.246 7 V C 2.783 178.975 176.094 0.162 0.000 1.047 7 V CA 2.063 64.462 62.300 0.165 0.000 1.035 7 V CB -0.790 31.073 31.823 0.066 0.000 0.658 7 V HN 0.544 nan 8.190 nan 0.000 0.452 8 R N -0.439 120.132 120.500 0.119 0.000 2.091 8 R HA -0.257 4.083 4.340 0.000 0.000 0.238 8 R C 2.403 178.733 176.300 0.050 0.000 1.136 8 R CA 2.203 58.348 56.100 0.075 0.000 0.959 8 R CB -0.458 29.877 30.300 0.058 0.000 0.856 8 R HN 0.705 nan 8.270 nan 0.000 0.437 9 H N -0.910 118.132 119.070 -0.046 0.000 2.387 9 H HA -0.144 4.412 4.556 0.001 0.000 0.299 9 H C 1.104 176.230 175.328 -0.337 0.000 1.099 9 H CA 2.371 58.280 56.048 -0.232 0.000 1.315 9 H CB -0.066 29.483 29.762 -0.355 0.000 1.380 9 H HN 0.241 nan 8.280 nan 0.000 0.513 10 F N -1.548 118.410 119.950 0.015 0.000 2.714 10 F HA 0.251 4.778 4.527 0.000 0.000 0.294 10 F C 2.245 178.023 175.800 -0.036 0.000 1.120 10 F CA 0.689 58.669 58.000 -0.032 0.000 1.398 10 F CB 0.440 39.463 39.000 0.038 0.000 1.120 10 F HN 0.382 nan 8.300 nan 0.000 0.589 11 G N 0.321 109.197 108.800 0.127 0.000 2.199 11 G HA2 -0.245 3.716 3.960 0.000 0.000 0.254 11 G HA3 -0.245 3.716 3.960 0.000 0.000 0.254 11 G C -0.167 174.778 174.900 0.076 0.000 0.982 11 G CA 0.397 45.541 45.100 0.073 0.000 0.632 11 G HN 0.464 nan 8.290 nan 0.000 0.529 12 D N -2.280 118.179 120.400 0.099 0.000 2.755 12 D HA 0.256 4.896 4.640 0.000 0.000 0.277 12 D C 0.776 177.071 176.300 -0.008 0.000 1.261 12 D CA -0.009 54.017 54.000 0.043 0.000 0.759 12 D CB 0.889 41.709 40.800 0.034 0.000 1.279 12 D HN 0.275 nan 8.370 nan 0.000 0.420 13 V N 0.707 120.569 119.914 -0.087 0.000 2.307 13 V HA -0.190 3.930 4.120 0.000 0.000 0.245 13 V C 2.403 178.406 176.094 -0.152 0.000 1.045 13 V CA 1.812 63.986 62.300 -0.210 0.000 1.024 13 V CB -0.625 30.885 31.823 -0.521 0.000 0.651 13 V HN 0.553 nan 8.190 nan 0.000 0.449 14 E N 0.384 120.539 120.200 -0.075 0.000 2.085 14 E HA -0.248 4.102 4.350 0.000 0.000 0.194 14 E C 2.257 178.795 176.600 -0.105 0.000 0.994 14 E CA 1.399 57.761 56.400 -0.062 0.000 0.801 14 E CB -0.212 29.479 29.700 -0.016 0.000 0.743 14 E HN 0.593 nan 8.360 nan 0.000 0.453 15 K N 0.333 120.679 120.400 -0.091 0.000 2.103 15 K HA 0.006 4.327 4.320 0.000 0.000 0.204 15 K C 2.181 178.531 176.600 -0.417 0.000 1.052 15 K CA 0.865 57.067 56.287 -0.141 0.000 0.945 15 K CB -0.062 32.435 32.500 -0.004 0.000 0.722 15 K HN 0.021 nan 8.250 nan 0.000 0.443 16 A N 1.700 124.292 122.820 -0.379 0.000 1.902 16 A HA -0.131 4.189 4.320 0.000 0.000 0.217 16 A C 2.385 179.701 177.584 -0.446 0.000 1.181 16 A CA 1.869 53.549 52.037 -0.595 0.000 0.623 16 A CB -0.699 18.243 19.000 -0.096 0.000 0.818 16 A HN 0.319 nan 8.150 nan 0.000 0.443 17 A N -0.552 122.104 122.820 -0.273 0.000 1.877 17 A HA -0.034 4.286 4.320 0.000 0.000 0.216 17 A C 2.245 179.717 177.584 -0.187 0.000 1.186 17 A CA 1.873 53.788 52.037 -0.204 0.000 0.620 17 A CB -1.073 17.822 19.000 -0.175 0.000 0.822 17 A HN 0.410 nan 8.150 nan 0.000 0.443 18 V N 0.035 119.830 119.914 -0.198 0.000 2.332 18 V HA -0.213 3.907 4.120 0.000 0.000 0.248 18 V C 2.821 178.800 176.094 -0.191 0.000 1.055 18 V CA 2.044 64.250 62.300 -0.157 0.000 1.038 18 V CB -1.474 30.275 31.823 -0.124 0.000 0.651 18 V HN 0.640 nan 8.190 nan 0.000 0.450 19 G N -0.088 108.481 108.800 -0.385 0.000 2.450 19 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 19 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 19 G C 1.396 176.207 174.900 -0.148 0.000 1.130 19 G CA 1.585 46.442 45.100 -0.406 0.000 0.760 19 G HN 0.765 nan 8.290 nan 0.000 0.557 20 V N -3.650 116.185 119.914 -0.132 0.000 3.380 20 V HA 0.643 4.763 4.120 0.000 0.000 0.307 20 V C 1.262 177.372 176.094 0.026 0.000 1.434 20 V CA 0.455 62.763 62.300 0.014 0.000 1.075 20 V CB -0.229 31.652 31.823 0.096 0.000 0.954 20 V HN 1.160 nan 8.190 nan 0.000 0.444 21 G N 0.813 109.603 108.800 -0.017 0.000 2.198 21 G HA2 -0.117 3.843 3.960 0.000 0.000 0.257 21 G HA3 -0.117 3.843 3.960 0.000 0.000 0.257 21 G C -0.003 174.900 174.900 0.006 0.000 1.042 21 G CA 0.750 45.848 45.100 -0.004 0.000 0.791 21 G HN 1.886 nan 8.290 nan 0.000 0.502 22 V N -3.358 116.545 119.914 -0.017 0.000 3.155 22 V HA 0.974 5.094 4.120 0.000 0.000 0.313 22 V C 0.693 176.730 176.094 -0.095 0.000 1.162 22 V CA -0.102 62.175 62.300 -0.037 0.000 1.048 22 V CB 1.524 33.329 31.823 -0.030 0.000 1.092 22 V HN 1.241 nan 8.190 nan 0.000 0.447 23 T N -1.413 113.072 114.554 -0.114 0.000 2.899 23 T HA 0.429 4.779 4.350 0.000 0.000 0.295 23 T C -1.723 172.878 174.700 -0.166 0.000 1.033 23 T CA -1.053 60.978 62.100 -0.113 0.000 1.084 23 T CB 0.923 69.739 68.868 -0.087 0.000 0.979 23 T HN 0.633 nan 8.240 nan 0.000 0.532 24 P HA 0.003 nan 4.420 nan 0.000 0.218 24 P C 1.845 179.128 177.300 -0.028 0.000 1.148 24 P CA 1.230 64.281 63.100 -0.082 0.000 0.822 24 P CB -0.417 31.304 31.700 0.035 0.000 0.784 25 G N 0.262 109.050 108.800 -0.020 0.000 2.442 25 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 25 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 25 G C 1.670 176.474 174.900 -0.159 0.000 1.141 25 G CA 0.986 46.076 45.100 -0.016 0.000 0.763 25 G HN 0.338 nan 8.290 nan 0.000 0.554 26 A N 0.172 122.796 122.820 -0.328 0.000 1.877 26 A HA 0.035 4.355 4.320 0.000 0.000 0.216 26 A C 2.621 179.471 177.584 -1.223 0.000 1.186 26 A CA 1.963 53.593 52.037 -0.678 0.000 0.620 26 A CB -0.680 17.920 19.000 -0.666 0.000 0.822 26 A HN 0.284 nan 8.150 nan 0.000 0.443 27 V N -1.538 117.784 119.914 -0.987 0.000 2.343 27 V HA -0.279 3.842 4.120 0.000 0.000 0.247 27 V C 2.373 178.212 176.094 -0.423 0.000 1.051 27 V CA 1.963 63.778 62.300 -0.808 0.000 1.036 27 V CB -1.137 30.380 31.823 -0.510 0.000 0.654 27 V HN 0.636 nan 8.190 nan 0.000 0.451 28 Y N 0.316 120.469 120.300 -0.244 0.000 2.224 28 Y HA -0.255 4.295 4.550 0.000 0.000 0.289 28 Y C 2.735 178.585 175.900 -0.083 0.000 1.146 28 Y CA 1.955 59.987 58.100 -0.113 0.000 1.182 28 Y CB -0.451 37.952 38.460 -0.095 0.000 0.983 28 Y HN 0.260 nan 8.280 nan 0.000 0.524 29 Q N -0.804 118.989 119.800 -0.012 0.000 2.124 29 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 29 Q C 1.741 177.836 176.000 0.157 0.000 0.977 29 Q CA 1.791 57.612 55.803 0.030 0.000 0.850 29 Q CB -0.249 28.473 28.738 -0.026 0.000 0.901 29 Q HN 0.487 nan 8.270 nan 0.000 0.429 30 W N 0.561 121.884 121.300 0.039 0.000 2.358 30 W HA -0.115 4.545 4.660 0.000 0.000 0.303 30 W C 1.945 178.479 176.519 0.025 0.000 1.208 30 W CA 0.463 57.822 57.345 0.023 0.000 1.274 30 W CB -1.073 28.392 29.460 0.007 0.000 1.138 30 W HN 0.226 nan 8.180 nan 0.000 0.515 31 L N 0.188 121.551 121.223 0.233 0.000 2.012 31 L HA -0.270 4.070 4.340 0.000 0.000 0.210 31 L C 2.641 179.592 176.870 0.134 0.000 1.073 31 L CA 1.602 56.532 54.840 0.151 0.000 0.748 31 L CB -0.951 41.170 42.059 0.104 0.000 0.891 31 L HN 0.035 nan 8.230 nan 0.000 0.431 32 Q N -0.838 119.044 119.800 0.136 0.000 2.230 32 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 32 Q C 2.298 178.357 176.000 0.098 0.000 0.963 32 Q CA 1.180 57.047 55.803 0.106 0.000 0.866 32 Q CB -0.064 28.731 28.738 0.095 0.000 0.931 32 Q HN 0.563 nan 8.270 nan 0.000 0.452 33 A N 0.236 123.130 122.820 0.123 0.000 2.067 33 A HA 0.151 4.471 4.320 0.000 0.000 0.217 33 A C 1.641 179.277 177.584 0.086 0.000 1.156 33 A CA 1.046 53.147 52.037 0.107 0.000 0.683 33 A CB -0.398 18.686 19.000 0.140 0.000 0.808 33 A HN 0.461 nan 8.150 nan 0.000 0.455 34 G N -1.247 107.609 108.800 0.094 0.000 2.153 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 34 G C -0.063 174.868 174.900 0.052 0.000 0.994 34 G CA 0.784 45.925 45.100 0.069 0.000 0.698 34 G HN 0.998 nan 8.290 nan 0.000 0.521 35 E N -0.875 119.360 120.200 0.059 0.000 2.381 35 E HA 0.539 4.890 4.350 0.000 0.000 0.286 35 E C -0.418 176.127 176.600 -0.091 0.000 0.960 35 E CA -0.951 55.444 56.400 -0.010 0.000 0.793 35 E CB 1.131 30.821 29.700 -0.017 0.000 1.225 35 E HN 0.241 nan 8.360 nan 0.000 0.420 36 I N 4.984 125.403 120.570 -0.252 0.000 2.365 36 I HA 0.351 4.521 4.170 0.000 0.000 0.291 36 I C -2.059 173.761 176.117 -0.495 0.000 1.004 36 I CA -2.351 58.540 61.300 -0.682 0.000 1.311 36 I CB 1.240 38.819 38.000 -0.703 0.000 1.401 36 I HN 0.389 nan 8.210 nan 0.000 0.491 37 P HA 0.009 nan 4.420 nan 0.000 0.267 37 P C -1.948 175.216 177.300 -0.227 0.000 1.200 37 P CA -0.905 62.041 63.100 -0.258 0.000 0.772 37 P CB -0.008 31.588 31.700 -0.172 0.000 0.855 38 P HA -0.167 nan 4.420 nan 0.000 0.216 38 P C 1.425 178.658 177.300 -0.113 0.000 1.150 38 P CA 1.129 64.166 63.100 -0.105 0.000 0.837 38 P CB -0.083 31.583 31.700 -0.057 0.000 0.786 39 L N -0.432 120.731 121.223 -0.099 0.000 2.093 39 L HA -0.063 4.277 4.340 0.000 0.000 0.208 39 L C 2.532 179.347 176.870 -0.092 0.000 1.085 39 L CA 1.765 56.555 54.840 -0.083 0.000 0.755 39 L CB -0.914 41.114 42.059 -0.052 0.000 0.904 39 L HN -0.200 nan 8.230 nan 0.000 0.435 40 R N -0.726 119.693 120.500 -0.136 0.000 2.115 40 R HA -0.067 4.274 4.340 0.000 0.000 0.226 40 R C 2.082 178.267 176.300 -0.192 0.000 1.100 40 R CA 0.921 56.923 56.100 -0.164 0.000 0.980 40 R CB -0.460 29.657 30.300 -0.305 0.000 0.875 40 R HN 0.588 nan 8.270 nan 0.000 0.445 41 Q N -0.054 119.617 119.800 -0.216 0.000 2.084 41 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 41 Q C 2.098 178.044 176.000 -0.091 0.000 0.978 41 Q CA 1.753 57.462 55.803 -0.157 0.000 0.844 41 Q CB -0.060 28.598 28.738 -0.134 0.000 0.898 41 Q HN 0.213 nan 8.270 nan 0.000 0.426 42 S N 0.985 116.629 115.700 -0.093 0.000 2.368 42 S HA -0.164 4.306 4.470 0.000 0.000 0.224 42 S C 1.483 176.061 174.600 -0.035 0.000 1.029 42 S CA 1.475 59.627 58.200 -0.081 0.000 0.988 42 S CB -0.253 62.875 63.200 -0.120 0.000 0.838 42 S HN 0.357 nan 8.310 nan 0.000 0.462 43 D N 1.163 121.546 120.400 -0.029 0.000 2.144 43 D HA -0.008 4.632 4.640 0.000 0.000 0.200 43 D C 1.732 178.052 176.300 0.033 0.000 0.978 43 D CA 0.795 54.799 54.000 0.007 0.000 0.833 43 D CB -0.193 40.615 40.800 0.014 0.000 0.961 43 D HN 0.341 nan 8.370 nan 0.000 0.470 44 I N 0.416 121.001 120.570 0.025 0.000 2.226 44 I HA -0.215 3.955 4.170 0.000 0.000 0.245 44 I C 2.412 178.566 176.117 0.061 0.000 1.100 44 I CA 1.160 62.495 61.300 0.058 0.000 1.374 44 I CB -0.320 37.708 38.000 0.046 0.000 1.057 44 I HN 0.137 nan 8.210 nan 0.000 0.413 45 E N 0.855 121.081 120.200 0.042 0.000 2.058 45 E HA -0.211 4.139 4.350 0.000 0.000 0.194 45 E C 2.282 178.996 176.600 0.190 0.000 0.997 45 E CA 1.713 58.162 56.400 0.082 0.000 0.801 45 E CB 0.121 29.839 29.700 0.029 0.000 0.746 45 E HN 0.267 nan 8.360 nan 0.000 0.450 46 V N 0.925 120.933 119.914 0.157 0.000 2.379 46 V HA -0.188 3.932 4.120 0.000 0.000 0.245 46 V C 2.403 178.548 176.094 0.085 0.000 1.044 46 V CA 1.919 64.329 62.300 0.184 0.000 1.036 46 V CB -0.470 31.427 31.823 0.124 0.000 0.664 46 V HN 0.248 nan 8.190 nan 0.000 0.453 47 R N 0.416 120.960 120.500 0.074 0.000 2.189 47 R HA -0.089 4.251 4.340 0.000 0.000 0.223 47 R C 2.039 178.384 176.300 0.075 0.000 1.092 47 R CA 1.616 57.755 56.100 0.064 0.000 0.989 47 R CB -0.432 29.912 30.300 0.073 0.000 0.876 47 R HN 0.705 nan 8.270 nan 0.000 0.457 48 T N -2.630 111.971 114.554 0.079 0.000 3.188 48 T HA 0.344 4.694 4.350 0.000 0.000 0.250 48 T C 0.824 175.521 174.700 -0.004 0.000 1.077 48 T CA 0.306 62.441 62.100 0.057 0.000 0.967 48 T CB 0.501 69.366 68.868 -0.006 0.000 1.006 48 T HN 0.203 nan 8.240 nan 0.000 0.552 49 A N 1.015 123.799 122.820 -0.061 0.000 2.745 49 A HA -0.181 4.139 4.320 0.000 0.000 0.296 49 A C 0.820 178.275 177.584 -0.215 0.000 1.500 49 A CA 0.864 52.738 52.037 -0.271 0.000 0.766 49 A CB -2.767 16.109 19.000 -0.207 0.000 1.030 49 A HN 1.121 nan 8.150 nan 0.000 0.489 50 Y N -3.848 116.438 120.300 -0.023 0.000 4.879 50 Y HA -0.309 4.240 4.550 -0.000 0.000 0.247 50 Y C 1.371 177.238 175.900 -0.055 0.000 0.985 50 Y CA 1.144 59.225 58.100 -0.032 0.000 2.000 50 Y CB -2.367 36.084 38.460 -0.015 0.000 1.519 50 Y HN 0.696 nan 8.280 nan 0.000 0.613 51 K N 0.377 120.798 120.400 0.034 0.000 2.148 51 K HA 0.057 4.377 4.320 0.000 0.000 0.204 51 K C 0.664 177.175 176.600 -0.149 0.000 1.050 51 K CA 1.042 57.289 56.287 -0.067 0.000 0.942 51 K CB 0.121 32.535 32.500 -0.144 0.000 0.724 51 K HN 0.221 nan 8.250 nan 0.000 0.446 52 L N 1.561 122.685 121.223 -0.165 0.000 2.317 52 L HA 0.278 4.618 4.340 0.000 0.000 0.281 52 L C -0.331 176.516 176.870 -0.038 0.000 1.024 52 L CA -0.960 53.802 54.840 -0.130 0.000 0.810 52 L CB 1.417 43.380 42.059 -0.160 0.000 1.240 52 L HN -0.114 nan 8.230 nan 0.000 0.427 53 K N 1.878 122.260 120.400 -0.030 0.000 2.244 53 K HA 0.366 4.686 4.320 0.000 0.000 0.260 53 K C -0.199 176.391 176.600 -0.016 0.000 0.951 53 K CA -0.468 55.808 56.287 -0.019 0.000 0.826 53 K CB 1.992 34.482 32.500 -0.017 0.000 1.108 53 K HN 0.697 nan 8.250 nan 0.000 0.433 54 S N 1.078 116.772 115.700 -0.010 0.000 2.580 54 S HA 0.015 4.485 4.470 0.000 0.000 0.266 54 S C 0.633 175.250 174.600 0.027 0.000 1.354 54 S CA -0.112 58.088 58.200 0.000 0.000 1.008 54 S CB 0.548 63.752 63.200 0.007 0.000 0.898 54 S HN 0.442 nan 8.310 nan 0.000 0.555 55 D N 0.577 120.991 120.400 0.023 0.000 2.123 55 D HA -0.116 4.524 4.640 0.000 0.000 0.196 55 D C 1.363 177.694 176.300 0.052 0.000 0.992 55 D CA 1.287 55.299 54.000 0.021 0.000 0.833 55 D CB -0.485 40.319 40.800 0.007 0.000 0.954 55 D HN 0.652 nan 8.370 nan 0.000 0.455 56 F N 1.584 121.498 119.950 -0.060 0.000 2.065 56 F HA -0.283 4.245 4.527 0.001 0.000 0.298 56 F C 2.385 178.147 175.800 -0.063 0.000 1.112 56 F CA 1.877 59.842 58.000 -0.058 0.000 1.212 56 F CB -0.353 38.610 39.000 -0.062 0.000 0.975 56 F HN -0.116 nan 8.300 nan 0.000 0.476 57 T N -0.594 114.120 114.554 0.267 0.000 2.821 57 T HA -0.160 4.190 4.350 0.000 0.000 0.267 57 T C 2.133 176.830 174.700 -0.005 0.000 1.046 57 T CA 1.529 63.703 62.100 0.123 0.000 1.139 57 T CB -0.417 68.484 68.868 0.055 0.000 0.871 57 T HN 0.251 nan 8.240 nan 0.000 0.454 58 S N 1.472 117.166 115.700 -0.010 0.000 2.382 58 S HA -0.139 4.332 4.470 0.000 0.000 0.228 58 S C 2.223 176.786 174.600 -0.062 0.000 1.027 58 S CA 1.041 59.222 58.200 -0.032 0.000 0.991 58 S CB -0.293 62.893 63.200 -0.023 0.000 0.823 58 S HN 0.573 nan 8.310 nan 0.000 0.469 59 Q N 0.469 120.210 119.800 -0.097 0.000 2.079 59 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 59 Q C 2.422 178.326 176.000 -0.160 0.000 0.974 59 Q CA 0.923 56.646 55.803 -0.134 0.000 0.840 59 Q CB -0.192 28.439 28.738 -0.178 0.000 0.898 59 Q HN 0.433 nan 8.270 nan 0.000 0.430 60 R N 0.755 121.129 120.500 -0.210 0.000 2.091 60 R HA -0.089 4.251 4.340 0.000 0.000 0.238 60 R C 1.895 178.137 176.300 -0.097 0.000 1.136 60 R CA 1.399 57.392 56.100 -0.179 0.000 0.959 60 R CB -0.001 30.194 30.300 -0.175 0.000 0.856 60 R HN 0.220 nan 8.270 nan 0.000 0.437 61 M N -0.476 119.081 119.600 -0.072 0.000 2.618 61 M HA 0.144 4.624 4.480 0.000 0.000 0.240 61 M C 0.780 177.054 176.300 -0.042 0.000 1.123 61 M CA 0.786 56.058 55.300 -0.047 0.000 1.060 61 M CB 0.823 33.402 32.600 -0.035 0.000 1.535 61 M HN 0.513 nan 8.290 nan 0.000 0.507 62 G N 1.763 110.532 108.800 -0.052 0.000 2.221 62 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 62 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 62 G C -0.018 174.862 174.900 -0.032 0.000 1.041 62 G CA 0.083 45.157 45.100 -0.043 0.000 0.807 62 G HN 0.377 nan 8.290 nan 0.000 0.502 63 K N 0.481 120.862 120.400 -0.032 0.000 3.253 63 K HA 0.242 4.563 4.320 0.000 0.000 0.174 63 K C 0.544 177.131 176.600 -0.022 0.000 1.071 63 K CA -0.159 56.114 56.287 -0.023 0.000 0.836 63 K CB 0.665 33.154 32.500 -0.018 0.000 0.922 63 K HN 0.680 nan 8.250 nan 0.000 0.565 64 E N 0.000 120.185 120.200 -0.024 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 64 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440