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 1ndd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALR 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 0.000 1 M C 0.000 176.287 176.300 -0.022 0.000 0.000 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.000 1 M CB 0.000 32.587 32.600 -0.021 0.000 0.000 2 L N 6.819 128.031 121.223 -0.020 0.000 2.260 2 L HA 0.611 4.932 4.340 -0.032 0.000 0.289 2 L C -0.188 176.665 176.870 -0.027 0.000 1.057 2 L CA -0.550 54.276 54.840 -0.022 0.000 0.811 2 L CB 0.706 42.755 42.059 -0.016 0.000 1.184 2 L HN 0.662 nan 8.230 nan 0.000 0.429 3 I N 0.083 120.631 120.570 -0.036 0.000 3.023 3 I HA 0.596 4.746 4.170 -0.032 0.000 0.312 3 I C -0.775 175.315 176.117 -0.045 0.000 1.056 3 I CA -1.092 60.181 61.300 -0.046 0.000 1.033 3 I CB 2.044 40.002 38.000 -0.071 0.000 1.233 3 I HN 0.419 nan 8.210 nan 0.000 0.462 4 K N 2.349 122.719 120.400 -0.050 0.000 2.221 4 K HA 0.674 4.975 4.320 -0.032 0.000 0.258 4 K C -1.425 175.124 176.600 -0.084 0.000 0.944 4 K CA -0.847 55.404 56.287 -0.059 0.000 0.823 4 K CB 2.630 35.096 32.500 -0.057 0.000 1.113 4 K HN 0.438 nan 8.250 nan 0.000 0.431 5 V N 3.424 123.289 119.914 -0.082 0.000 2.350 5 V HA 0.273 4.374 4.120 -0.032 0.000 0.285 5 V C -0.315 175.719 176.094 -0.101 0.000 1.014 5 V CA -0.790 61.454 62.300 -0.093 0.000 0.831 5 V CB 1.166 32.953 31.823 -0.060 0.000 1.000 5 V HN 0.647 nan 8.190 nan 0.000 0.433 6 K N 2.984 123.282 120.400 -0.171 0.000 2.123 6 K HA 0.744 5.044 4.320 -0.032 0.000 0.259 6 K C 0.074 176.646 176.600 -0.046 0.000 0.960 6 K CA -0.369 55.838 56.287 -0.133 0.000 0.872 6 K CB 1.778 34.149 32.500 -0.215 0.000 1.079 6 K HN 0.823 nan 8.250 nan 0.000 0.440 7 T N 0.347 114.903 114.554 0.004 0.000 2.950 7 T HA 0.191 4.522 4.350 -0.032 0.000 0.288 7 T C 0.952 175.688 174.700 0.060 0.000 1.035 7 T CA -0.941 61.182 62.100 0.039 0.000 1.028 7 T CB 1.155 70.034 68.868 0.018 0.000 1.109 7 T HN 0.505 nan 8.240 nan 0.000 0.514 8 L N 1.596 122.854 121.223 0.059 0.000 2.079 8 L HA -0.000 4.320 4.340 -0.032 0.000 0.210 8 L C 2.528 179.418 176.870 0.034 0.000 1.081 8 L CA 2.688 57.558 54.840 0.050 0.000 0.752 8 L CB -1.148 40.930 42.059 0.033 0.000 0.896 8 L HN 1.039 nan 8.230 nan 0.000 0.433 9 T N -3.687 110.881 114.554 0.024 0.000 3.163 9 T HA 0.309 4.640 4.350 -0.032 0.000 0.260 9 T C 1.465 176.175 174.700 0.015 0.000 1.156 9 T CA 0.508 62.618 62.100 0.016 0.000 1.072 9 T CB -0.334 68.541 68.868 0.011 0.000 0.937 9 T HN 0.670 nan 8.240 nan 0.000 0.528 10 G N 1.261 110.073 108.800 0.020 0.000 2.279 10 G HA2 -0.224 3.717 3.960 -0.032 0.000 0.223 10 G HA3 -0.224 3.717 3.960 -0.032 0.000 0.223 10 G C 0.094 174.998 174.900 0.006 0.000 1.015 10 G CA -0.235 44.874 45.100 0.015 0.000 0.621 10 G HN 0.622 nan 8.290 nan 0.000 0.506 11 K N 1.645 122.047 120.400 0.003 0.000 2.401 11 K HA 0.418 4.719 4.320 -0.032 0.000 0.278 11 K C 0.058 176.650 176.600 -0.013 0.000 1.018 11 K CA 0.416 56.700 56.287 -0.004 0.000 0.981 11 K CB 0.743 33.241 32.500 -0.003 0.000 0.933 11 K HN 0.545 nan 8.250 nan 0.000 0.477 12 E N 2.388 122.577 120.200 -0.018 0.000 2.263 12 E HA 0.534 4.865 4.350 -0.032 0.000 0.264 12 E C -0.423 176.162 176.600 -0.025 0.000 0.923 12 E CA -0.861 55.522 56.400 -0.029 0.000 0.802 12 E CB 1.912 31.592 29.700 -0.032 0.000 1.228 12 E HN 0.484 nan 8.360 nan 0.000 0.417 13 I N -1.989 118.562 120.570 -0.031 0.000 2.686 13 I HA 0.494 4.645 4.170 -0.032 0.000 0.295 13 I C -0.681 175.418 176.117 -0.030 0.000 1.114 13 I CA -1.076 60.208 61.300 -0.026 0.000 1.038 13 I CB 2.165 40.151 38.000 -0.023 0.000 1.238 13 I HN 0.207 nan 8.210 nan 0.000 0.420 14 E N 5.766 125.951 120.200 -0.025 0.000 2.227 14 E HA 0.511 4.842 4.350 -0.032 0.000 0.282 14 E C -0.775 175.810 176.600 -0.026 0.000 1.015 14 E CA -0.530 55.855 56.400 -0.026 0.000 0.823 14 E CB 2.407 32.095 29.700 -0.020 0.000 1.081 14 E HN 0.427 nan 8.360 nan 0.000 0.396 15 I N 2.053 122.605 120.570 -0.030 0.000 2.498 15 I HA 0.195 4.346 4.170 -0.032 0.000 0.290 15 I C 0.054 176.154 176.117 -0.029 0.000 1.032 15 I CA -0.638 60.645 61.300 -0.029 0.000 1.073 15 I CB 1.836 39.814 38.000 -0.036 0.000 1.251 15 I HN 0.361 nan 8.210 nan 0.000 0.426 16 D N 7.550 127.936 120.400 -0.023 0.000 2.274 16 D HA 0.602 5.223 4.640 -0.032 0.000 0.239 16 D C -0.628 175.659 176.300 -0.022 0.000 1.104 16 D CA -0.130 53.857 54.000 -0.021 0.000 0.840 16 D CB 1.505 42.295 40.800 -0.016 0.000 1.100 16 D HN 0.536 nan 8.370 nan 0.000 0.477 17 I N -0.476 120.079 120.570 -0.025 0.000 3.354 17 I HA 0.589 4.740 4.170 -0.032 0.000 0.316 17 I C -1.027 175.078 176.117 -0.020 0.000 1.182 17 I CA -0.907 60.379 61.300 -0.023 0.000 0.942 17 I CB 2.365 40.346 38.000 -0.031 0.000 1.299 17 I HN 0.018 nan 8.210 nan 0.000 0.473 18 E N 1.034 121.225 120.200 -0.016 0.000 2.336 18 E HA 0.389 4.720 4.350 -0.032 0.000 0.267 18 E C -2.317 174.277 176.600 -0.010 0.000 0.906 18 E CA -1.951 54.442 56.400 -0.012 0.000 0.781 18 E CB 1.804 31.500 29.700 -0.008 0.000 1.261 18 E HN 0.344 nan 8.360 nan 0.000 0.436 19 P HA -0.144 nan 4.420 nan 0.000 0.217 19 P C 1.083 178.383 177.300 0.000 0.000 1.148 19 P CA 1.847 64.944 63.100 -0.005 0.000 0.828 19 P CB 0.156 31.853 31.700 -0.005 0.000 0.783 20 T N -5.301 109.253 114.554 -0.001 0.000 3.113 20 T HA 0.037 4.368 4.350 -0.032 0.000 0.256 20 T C 0.526 175.229 174.700 0.005 0.000 1.131 20 T CA -0.035 62.066 62.100 0.002 0.000 1.074 20 T CB -0.641 68.227 68.868 -0.000 0.000 0.944 20 T HN -0.054 nan 8.240 nan 0.000 0.516 21 D N 2.463 122.865 120.400 0.004 0.000 2.424 21 D HA 0.225 4.846 4.640 -0.032 0.000 0.244 21 D C 0.222 176.531 176.300 0.015 0.000 1.134 21 D CA 0.118 54.121 54.000 0.005 0.000 0.881 21 D CB 0.893 41.691 40.800 -0.003 0.000 1.191 21 D HN 0.361 nan 8.370 nan 0.000 0.445 22 K N 0.947 121.357 120.400 0.017 0.000 2.154 22 K HA 0.157 4.458 4.320 -0.032 0.000 0.264 22 K C 1.205 177.821 176.600 0.027 0.000 1.008 22 K CA -0.747 55.559 56.287 0.030 0.000 0.937 22 K CB 1.322 33.838 32.500 0.026 0.000 1.002 22 K HN 0.077 nan 8.250 nan 0.000 0.469 23 V N 1.557 121.497 119.914 0.044 0.000 2.453 23 V HA -0.249 3.852 4.120 -0.032 0.000 0.252 23 V C 2.231 178.326 176.094 0.001 0.000 1.068 23 V CA 2.030 64.340 62.300 0.015 0.000 1.070 23 V CB -0.638 31.197 31.823 0.021 0.000 0.664 23 V HN 0.792 nan 8.190 nan 0.000 0.461 24 E N 0.812 121.019 120.200 0.011 0.000 2.118 24 E HA -0.247 4.084 4.350 -0.032 0.000 0.195 24 E C 2.297 178.897 176.600 -0.001 0.000 0.992 24 E CA 1.585 57.988 56.400 0.005 0.000 0.804 24 E CB -0.332 29.374 29.700 0.010 0.000 0.741 24 E HN 0.534 nan 8.360 nan 0.000 0.458 25 R N -0.197 120.303 120.500 -0.000 0.000 2.090 25 R HA -0.005 4.316 4.340 -0.032 0.000 0.228 25 R C 2.330 178.623 176.300 -0.011 0.000 1.110 25 R CA 1.278 57.375 56.100 -0.005 0.000 0.973 25 R CB -0.237 30.061 30.300 -0.003 0.000 0.869 25 R HN 0.272 nan 8.270 nan 0.000 0.440 26 I N 0.900 121.460 120.570 -0.017 0.000 2.179 26 I HA -0.294 3.857 4.170 -0.032 0.000 0.242 26 I C 2.123 178.225 176.117 -0.024 0.000 1.088 26 I CA 1.496 62.780 61.300 -0.027 0.000 1.357 26 I CB -0.252 37.723 38.000 -0.042 0.000 1.051 26 I HN 0.158 nan 8.210 nan 0.000 0.409 27 K N 0.710 121.098 120.400 -0.020 0.000 2.097 27 K HA -0.187 4.114 4.320 -0.032 0.000 0.206 27 K C 1.968 178.560 176.600 -0.012 0.000 1.049 27 K CA 1.382 57.659 56.287 -0.016 0.000 0.933 27 K CB -0.140 32.353 32.500 -0.012 0.000 0.717 27 K HN 0.396 nan 8.250 nan 0.000 0.442 28 E N 0.258 120.452 120.200 -0.010 0.000 2.150 28 E HA -0.157 4.174 4.350 -0.032 0.000 0.193 28 E C 2.049 178.643 176.600 -0.010 0.000 0.985 28 E CA 0.792 57.187 56.400 -0.008 0.000 0.814 28 E CB 0.098 29.795 29.700 -0.006 0.000 0.752 28 E HN 0.080 nan 8.360 nan 0.000 0.466 29 R N 0.216 120.708 120.500 -0.013 0.000 2.092 29 R HA -0.066 4.255 4.340 -0.032 0.000 0.231 29 R C 2.228 178.520 176.300 -0.014 0.000 1.119 29 R CA 0.614 56.706 56.100 -0.014 0.000 0.970 29 R CB -0.570 29.720 30.300 -0.017 0.000 0.864 29 R HN 0.024 nan 8.270 nan 0.000 0.440 30 V N 0.692 120.596 119.914 -0.016 0.000 2.343 30 V HA -0.224 3.877 4.120 -0.032 0.000 0.247 30 V C 2.217 178.305 176.094 -0.011 0.000 1.051 30 V CA 2.032 64.323 62.300 -0.015 0.000 1.036 30 V CB -0.426 31.387 31.823 -0.017 0.000 0.654 30 V HN 0.434 nan 8.190 nan 0.000 0.451 31 E N 0.066 120.260 120.200 -0.010 0.000 2.110 31 E HA -0.256 4.075 4.350 -0.032 0.000 0.193 31 E C 2.154 178.750 176.600 -0.007 0.000 0.988 31 E CA 1.414 57.810 56.400 -0.007 0.000 0.804 31 E CB -0.037 29.659 29.700 -0.006 0.000 0.745 31 E HN 0.707 nan 8.360 nan 0.000 0.458 32 E N 0.248 120.444 120.200 -0.007 0.000 2.110 32 E HA -0.206 4.125 4.350 -0.032 0.000 0.193 32 E C 2.026 178.622 176.600 -0.007 0.000 0.988 32 E CA 1.644 58.040 56.400 -0.007 0.000 0.804 32 E CB 0.032 29.727 29.700 -0.007 0.000 0.745 32 E HN 0.317 nan 8.360 nan 0.000 0.458 33 K N -0.474 119.921 120.400 -0.008 0.000 2.352 33 K HA 0.099 4.399 4.320 -0.032 0.000 0.194 33 K C 1.292 177.887 176.600 -0.007 0.000 1.038 33 K CA 0.499 56.782 56.287 -0.008 0.000 1.023 33 K CB 0.561 33.055 32.500 -0.010 0.000 0.840 33 K HN -0.108 nan 8.250 nan 0.000 0.519 34 E N 0.324 120.520 120.200 -0.007 0.000 2.485 34 E HA 0.103 4.434 4.350 -0.032 0.000 0.213 34 E C 0.904 177.502 176.600 -0.005 0.000 0.923 34 E CA 0.648 57.044 56.400 -0.006 0.000 1.054 34 E CB 1.191 30.887 29.700 -0.007 0.000 1.077 34 E HN 0.478 nan 8.360 nan 0.000 0.509 35 G N 1.978 110.775 108.800 -0.005 0.000 2.148 35 G HA2 -0.237 3.704 3.960 -0.032 0.000 0.254 35 G HA3 -0.237 3.704 3.960 -0.032 0.000 0.254 35 G C 0.253 175.151 174.900 -0.003 0.000 0.981 35 G CA 0.206 45.304 45.100 -0.004 0.000 0.670 35 G HN 0.166 nan 8.290 nan 0.000 0.528 36 I N 1.361 121.928 120.570 -0.004 0.000 2.352 36 I HA 0.278 4.429 4.170 -0.032 0.000 0.290 36 I C -1.907 174.209 176.117 -0.003 0.000 1.036 36 I CA -2.963 58.335 61.300 -0.003 0.000 1.336 36 I CB 0.606 38.605 38.000 -0.003 0.000 1.407 36 I HN -0.144 nan 8.210 nan 0.000 0.497 37 P HA 0.154 nan 4.420 nan 0.000 0.268 37 P C -1.960 175.339 177.300 -0.002 0.000 1.205 37 P CA -1.028 62.071 63.100 -0.001 0.000 0.771 37 P CB 0.187 31.887 31.700 -0.000 0.000 0.858 38 P HA -0.205 nan 4.420 nan 0.000 0.216 38 P C 1.356 178.656 177.300 -0.000 0.000 1.150 38 P CA 1.683 64.781 63.100 -0.002 0.000 0.843 38 P CB -0.160 31.539 31.700 -0.002 0.000 0.787 39 Q N -1.234 118.567 119.800 0.001 0.000 2.291 39 Q HA -0.183 4.138 4.340 -0.032 0.000 0.206 39 Q C 1.643 177.645 176.000 0.002 0.000 0.976 39 Q CA 1.081 56.885 55.803 0.002 0.000 0.875 39 Q CB -0.270 28.469 28.738 0.003 0.000 0.927 39 Q HN 0.290 nan 8.270 nan 0.000 0.450 40 Q N -0.225 119.576 119.800 0.001 0.000 2.360 40 Q HA 0.091 4.412 4.340 -0.032 0.000 0.202 40 Q C -0.380 175.621 176.000 0.002 0.000 0.915 40 Q CA 0.323 56.127 55.803 0.002 0.000 0.943 40 Q CB 0.755 29.493 28.738 0.001 0.000 1.064 40 Q HN 0.288 nan 8.270 nan 0.000 0.511 41 Q N 0.268 120.068 119.800 0.000 0.000 2.230 41 Q HA 0.457 4.778 4.340 -0.032 0.000 0.253 41 Q C -0.611 175.388 176.000 -0.001 0.000 0.919 41 Q CA -0.490 55.312 55.803 -0.001 0.000 0.908 41 Q CB 1.921 30.656 28.738 -0.005 0.000 1.245 41 Q HN -0.052 nan 8.270 nan 0.000 0.437 42 R N 3.003 123.504 120.500 0.001 0.000 2.483 42 R HA 0.412 4.732 4.340 -0.032 0.000 0.303 42 R C -1.576 174.726 176.300 0.002 0.000 0.987 42 R CA -0.359 55.742 56.100 0.001 0.000 0.881 42 R CB 0.731 31.035 30.300 0.006 0.000 1.177 42 R HN 0.598 nan 8.270 nan 0.000 0.451 43 L N 6.220 127.435 121.223 -0.014 0.000 2.295 43 L HA 0.539 4.860 4.340 -0.032 0.000 0.285 43 L C -0.339 176.520 176.870 -0.018 0.000 1.035 43 L CA -0.787 54.042 54.840 -0.018 0.000 0.806 43 L CB 1.710 43.736 42.059 -0.056 0.000 1.214 43 L HN 0.566 nan 8.230 nan 0.000 0.426 44 I N 3.062 123.655 120.570 0.039 0.000 2.465 44 I HA 0.346 4.497 4.170 -0.032 0.000 0.291 44 I C -1.318 174.891 176.117 0.153 0.000 1.014 44 I CA -0.691 60.643 61.300 0.057 0.000 1.093 44 I CB 2.096 40.127 38.000 0.051 0.000 1.267 44 I HN 0.393 nan 8.210 nan 0.000 0.431 45 Y N 4.647 124.919 120.300 -0.047 0.000 2.373 45 Y HA 0.309 4.836 4.550 -0.038 0.000 0.336 45 Y C 0.473 176.392 175.900 0.032 0.000 0.979 45 Y CA -1.064 57.033 58.100 -0.005 0.000 1.080 45 Y CB 1.818 40.230 38.460 -0.080 0.000 1.190 45 Y HN 0.650 nan 8.280 nan 0.000 0.446 46 S N 3.934 119.326 115.700 -0.513 0.000 3.614 46 S HA -0.181 4.270 4.470 -0.032 0.000 0.360 46 S C 1.099 175.601 174.600 -0.163 0.000 1.023 46 S CA 1.512 59.472 58.200 -0.400 0.000 1.114 46 S CB -1.737 61.155 63.200 -0.513 0.000 0.907 46 S HN 2.129 nan 8.310 nan 0.000 0.470 47 G N -0.921 107.812 108.800 -0.112 0.000 2.168 47 G HA2 -0.322 3.619 3.960 -0.032 0.000 0.263 47 G HA3 -0.322 3.619 3.960 -0.032 0.000 0.263 47 G C -0.173 174.714 174.900 -0.021 0.000 0.977 47 G CA 0.903 45.963 45.100 -0.067 0.000 0.659 47 G HN 0.628 nan 8.290 nan 0.000 0.533 48 K N 0.186 120.591 120.400 0.008 0.000 2.292 48 K HA 0.551 4.852 4.320 -0.032 0.000 0.257 48 K C 0.183 176.805 176.600 0.037 0.000 0.940 48 K CA -0.636 55.683 56.287 0.054 0.000 0.811 48 K CB 1.396 33.979 32.500 0.137 0.000 1.120 48 K HN 0.300 nan 8.250 nan 0.000 0.428 49 Q N 3.737 123.558 119.800 0.034 0.000 2.297 49 Q HA 0.145 4.466 4.340 -0.032 0.000 0.267 49 Q C -0.659 175.338 176.000 -0.004 0.000 1.006 49 Q CA 0.083 55.892 55.803 0.010 0.000 0.896 49 Q CB 0.523 29.273 28.738 0.020 0.000 1.186 49 Q HN 0.532 nan 8.270 nan 0.000 0.392 50 M N 3.887 123.420 119.600 -0.111 0.000 2.188 50 M HA 0.112 4.573 4.480 -0.032 0.000 0.354 50 M C -0.032 176.257 176.300 -0.018 0.000 1.342 50 M CA 0.049 55.206 55.300 -0.239 0.000 1.117 50 M CB 0.430 32.748 32.600 -0.470 0.000 1.670 50 M HN 0.603 nan 8.290 nan 0.000 0.466 51 N N 1.835 120.627 118.700 0.153 0.000 2.470 51 N HA -0.009 4.711 4.740 -0.032 0.000 0.268 51 N C 0.273 175.848 175.510 0.109 0.000 1.136 51 N CA -0.301 52.834 53.050 0.141 0.000 0.961 51 N CB 0.825 39.422 38.487 0.183 0.000 1.067 51 N HN 0.535 nan 8.380 nan 0.000 0.468 52 D N 2.121 122.557 120.400 0.060 0.000 2.149 52 D HA -0.176 4.445 4.640 -0.032 0.000 0.198 52 D C 1.026 177.357 176.300 0.051 0.000 0.990 52 D CA 1.324 55.349 54.000 0.043 0.000 0.839 52 D CB 0.150 40.966 40.800 0.027 0.000 0.948 52 D HN 0.662 nan 8.370 nan 0.000 0.460 53 E N 0.667 120.900 120.200 0.055 0.000 2.274 53 E HA -0.015 4.316 4.350 -0.032 0.000 0.194 53 E C 0.761 177.394 176.600 0.055 0.000 0.996 53 E CA 0.448 56.875 56.400 0.045 0.000 0.840 53 E CB 0.231 29.952 29.700 0.035 0.000 0.772 53 E HN 0.385 nan 8.360 nan 0.000 0.491 54 K N 1.022 121.478 120.400 0.093 0.000 2.118 54 K HA 0.166 4.467 4.320 -0.032 0.000 0.240 54 K C 0.695 177.364 176.600 0.115 0.000 1.035 54 K CA -0.013 56.334 56.287 0.098 0.000 0.899 54 K CB 0.649 33.232 32.500 0.139 0.000 1.085 54 K HN 0.009 nan 8.250 nan 0.000 0.498 55 T N -2.951 111.652 114.554 0.083 0.000 2.948 55 T HA 0.406 4.737 4.350 -0.032 0.000 0.285 55 T C 1.112 175.892 174.700 0.134 0.000 1.019 55 T CA -0.523 61.623 62.100 0.077 0.000 1.013 55 T CB 1.655 70.540 68.868 0.027 0.000 1.117 55 T HN 0.501 nan 8.240 nan 0.000 0.533 56 A N 0.843 123.718 122.820 0.090 0.000 1.940 56 A HA 0.165 4.466 4.320 -0.032 0.000 0.219 56 A C 2.578 180.206 177.584 0.073 0.000 1.176 56 A CA 1.921 54.008 52.037 0.083 0.000 0.631 56 A CB -1.553 17.448 19.000 0.002 0.000 0.814 56 A HN 1.301 nan 8.150 nan 0.000 0.446 57 A N 0.066 122.903 122.820 0.029 0.000 1.972 57 A HA -0.181 4.119 4.320 -0.032 0.000 0.219 57 A C 1.622 179.191 177.584 -0.026 0.000 1.169 57 A CA 1.821 53.860 52.037 0.003 0.000 0.635 57 A CB -0.541 18.455 19.000 -0.007 0.000 0.810 57 A HN 0.470 nan 8.150 nan 0.000 0.446 58 D N -1.523 118.829 120.400 -0.080 0.000 2.264 58 D HA -0.104 4.517 4.640 -0.032 0.000 0.208 58 D C 0.605 176.672 176.300 -0.388 0.000 0.966 58 D CA 1.128 54.972 54.000 -0.260 0.000 0.864 58 D CB -0.239 40.318 40.800 -0.404 0.000 0.933 58 D HN 0.686 nan 8.370 nan 0.000 0.499 59 Y N -0.037 120.278 120.300 0.024 0.000 2.507 59 Y HA 0.190 4.745 4.550 0.008 0.000 0.254 59 Y C 0.662 176.618 175.900 0.092 0.000 1.171 59 Y CA -0.505 57.645 58.100 0.084 0.000 1.238 59 Y CB 0.225 38.721 38.460 0.060 0.000 1.148 59 Y HN -0.246 nan 8.280 nan 0.000 0.525 60 K N 1.409 121.879 120.400 0.116 0.000 3.257 60 K HA -0.225 4.076 4.320 -0.032 0.000 0.270 60 K C -0.793 175.843 176.600 0.060 0.000 0.984 60 K CA 0.038 56.379 56.287 0.090 0.000 0.739 60 K CB -1.415 31.155 32.500 0.118 0.000 1.351 60 K HN 0.444 nan 8.250 nan 0.000 0.463 61 I N 2.354 122.895 120.570 -0.047 0.000 2.441 61 I HA 0.174 4.325 4.170 -0.032 0.000 0.287 61 I C 0.828 176.903 176.117 -0.069 0.000 1.049 61 I CA -0.421 60.773 61.300 -0.176 0.000 1.381 61 I CB 0.595 38.430 38.000 -0.275 0.000 1.409 61 I HN 0.188 nan 8.210 nan 0.000 0.523 62 L N 4.166 125.362 121.223 -0.045 0.000 2.183 62 L HA 0.625 4.946 4.340 -0.032 0.000 0.253 62 L C 0.624 177.483 176.870 -0.018 0.000 1.048 62 L CA -1.022 53.810 54.840 -0.013 0.000 0.890 62 L CB 1.287 43.358 42.059 0.019 0.000 1.476 62 L HN 0.579 nan 8.230 nan 0.000 0.455 63 G N -0.996 107.800 108.800 -0.007 0.000 2.340 63 G HA2 0.382 4.323 3.960 -0.032 0.000 0.245 63 G HA3 0.382 4.323 3.960 -0.032 0.000 0.245 63 G C 0.828 175.729 174.900 0.001 0.000 1.294 63 G CA 0.648 45.743 45.100 -0.008 0.000 0.896 63 G HN 1.045 nan 8.290 nan 0.000 0.522 64 G N 1.261 110.059 108.800 -0.004 0.000 2.217 64 G HA2 -0.278 3.663 3.960 -0.032 0.000 0.246 64 G HA3 -0.278 3.663 3.960 -0.032 0.000 0.246 64 G C 0.844 175.755 174.900 0.018 0.000 0.990 64 G CA 0.427 45.531 45.100 0.006 0.000 0.627 64 G HN 1.150 nan 8.290 nan 0.000 0.522 65 S N -0.065 115.645 115.700 0.016 0.000 2.558 65 S HA 0.390 4.841 4.470 -0.032 0.000 0.288 65 S C 0.531 175.153 174.600 0.037 0.000 1.318 65 S CA 0.298 58.529 58.200 0.052 0.000 1.056 65 S CB 1.615 64.783 63.200 -0.053 0.000 0.853 65 S HN 0.833 nan 8.310 nan 0.000 0.505 66 V N 5.520 125.506 119.914 0.121 0.000 2.370 66 V HA 0.401 4.502 4.120 -0.032 0.000 0.283 66 V C 0.006 176.147 176.094 0.079 0.000 1.023 66 V CA -0.561 61.753 62.300 0.023 0.000 0.857 66 V CB 0.829 32.635 31.823 -0.028 0.000 0.985 66 V HN 0.661 nan 8.190 nan 0.000 0.443 67 L N 4.424 125.622 121.223 -0.043 0.000 2.334 67 L HA 0.648 4.969 4.340 -0.032 0.000 0.272 67 L C -0.276 176.495 176.870 -0.164 0.000 1.020 67 L CA -0.761 54.090 54.840 0.019 0.000 0.812 67 L CB 1.448 43.486 42.059 -0.035 0.000 1.264 67 L HN 0.568 nan 8.230 nan 0.000 0.439 68 H N 2.558 121.653 119.070 0.041 0.000 2.481 68 H HA 0.370 4.905 4.556 -0.034 0.000 0.333 68 H C -1.005 174.324 175.328 0.002 0.000 1.066 68 H CA -0.706 55.353 56.048 0.017 0.000 1.209 68 H CB 2.773 32.543 29.762 0.013 0.000 1.445 68 H HN 0.239 nan 8.280 nan 0.000 0.488 69 L N 5.092 126.358 121.223 0.072 0.000 2.307 69 L HA 0.428 4.748 4.340 -0.032 0.000 0.284 69 L C -0.652 176.245 176.870 0.045 0.000 1.023 69 L CA -0.626 54.238 54.840 0.039 0.000 0.810 69 L CB 1.094 43.157 42.059 0.007 0.000 1.231 69 L HN 0.413 nan 8.230 nan 0.000 0.423 70 V N 2.782 122.716 119.914 0.032 0.000 2.925 70 V HA 0.570 4.670 4.120 -0.032 0.000 0.311 70 V C -0.376 175.727 176.094 0.014 0.000 1.104 70 V CA -1.040 61.275 62.300 0.025 0.000 0.954 70 V CB 1.636 33.473 31.823 0.024 0.000 1.022 70 V HN 0.734 nan 8.190 nan 0.000 0.427 71 L N 2.831 124.060 121.223 0.010 0.000 2.397 71 L HA 0.739 5.060 4.340 -0.032 0.000 0.271 71 L C 0.572 177.445 176.870 0.006 0.000 1.148 71 L CA 0.030 54.874 54.840 0.007 0.000 0.825 71 L CB 1.410 43.473 42.059 0.006 0.000 1.117 71 L HN 1.024 nan 8.230 nan 0.000 0.456 72 A N 5.105 127.927 122.820 0.005 0.000 2.545 72 A HA 0.534 4.835 4.320 -0.032 0.000 0.300 72 A C -0.496 177.091 177.584 0.004 0.000 1.252 72 A CA -0.579 51.461 52.037 0.004 0.000 0.753 72 A CB 0.401 19.404 19.000 0.004 0.000 1.144 72 A HN 0.606 nan 8.150 nan 0.000 0.457 73 L N 2.565 123.789 121.223 0.003 0.000 2.483 73 L HA 0.260 4.581 4.340 -0.032 0.000 0.276 73 L C 0.662 177.534 176.870 0.003 0.000 1.213 73 L CA -0.224 54.617 54.840 0.003 0.000 0.843 73 L CB 0.178 42.238 42.059 0.002 0.000 1.107 73 L HN 0.636 nan 8.230 nan 0.000 0.487 74 R N 0.000 120.502 120.500 0.003 0.000 0.000 74 R HA 0.000 4.321 4.340 -0.032 0.000 0.000 74 R CA 0.000 56.102 56.100 0.003 0.000 0.000 74 R CB 0.000 30.302 30.300 0.003 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000