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 1xt9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALRGG 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 0.000 176.283 176.300 -0.029 0.000 0.000 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.000 1 M CB 0.000 32.582 32.600 -0.030 0.000 0.000 2 L N 3.819 125.024 121.223 -0.029 0.000 2.319 2 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 2 L C -0.892 175.952 176.870 -0.043 0.000 1.005 2 L CA -0.747 54.074 54.840 -0.032 0.000 0.828 2 L CB 1.187 43.232 42.059 -0.024 0.000 1.227 2 L HN 0.607 nan 8.230 nan 0.000 0.415 3 I N 0.391 120.926 120.570 -0.057 0.000 3.206 3 I HA 0.634 4.803 4.170 -0.000 0.000 0.313 3 I C -0.857 175.215 176.117 -0.075 0.000 1.103 3 I CA -0.867 60.386 61.300 -0.078 0.000 0.985 3 I CB 1.888 39.817 38.000 -0.119 0.000 1.240 3 I HN 0.306 nan 8.210 nan 0.000 0.464 4 K N 1.458 121.804 120.400 -0.090 0.000 2.259 4 K HA 0.806 5.126 4.320 -0.000 0.000 0.252 4 K C -1.605 174.924 176.600 -0.118 0.000 0.936 4 K CA -0.963 55.272 56.287 -0.086 0.000 0.810 4 K CB 2.573 35.029 32.500 -0.073 0.000 1.143 4 K HN 0.465 nan 8.250 nan 0.000 0.427 5 V N 2.922 122.777 119.914 -0.099 0.000 2.407 5 V HA 0.284 4.403 4.120 -0.000 0.000 0.291 5 V C -0.583 175.461 176.094 -0.083 0.000 1.018 5 V CA -0.816 61.420 62.300 -0.106 0.000 0.842 5 V CB 1.403 33.182 31.823 -0.073 0.000 0.996 5 V HN 0.648 nan 8.190 nan 0.000 0.426 6 K N 3.392 123.726 120.400 -0.110 0.000 2.206 6 K HA 0.624 4.944 4.320 -0.000 0.000 0.264 6 K C 0.331 176.959 176.600 0.047 0.000 0.967 6 K CA -0.358 55.912 56.287 -0.028 0.000 0.844 6 K CB 1.600 34.089 32.500 -0.018 0.000 1.099 6 K HN 0.819 nan 8.250 nan 0.000 0.441 7 T N 0.756 115.337 114.554 0.045 0.000 2.816 7 T HA 0.177 4.526 4.350 -0.000 0.000 0.282 7 T C 1.485 176.229 174.700 0.073 0.000 0.993 7 T CA -0.716 61.415 62.100 0.051 0.000 0.994 7 T CB 0.542 69.427 68.868 0.027 0.000 1.025 7 T HN 0.613 nan 8.240 nan 0.000 0.529 8 L N 0.796 122.051 121.223 0.054 0.000 2.456 8 L HA -0.008 4.332 4.340 -0.000 0.000 0.224 8 L C 2.576 179.463 176.870 0.028 0.000 1.148 8 L CA 1.118 55.981 54.840 0.039 0.000 0.825 8 L CB -0.849 41.221 42.059 0.018 0.000 0.937 8 L HN 0.917 nan 8.230 nan 0.000 0.450 9 T N -3.853 110.717 114.554 0.027 0.000 3.081 9 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 9 T C 1.459 176.172 174.700 0.023 0.000 1.100 9 T CA 0.563 62.675 62.100 0.019 0.000 1.038 9 T CB 0.795 69.671 68.868 0.013 0.000 0.962 9 T HN 0.447 nan 8.240 nan 0.000 0.516 10 G N 2.068 110.888 108.800 0.033 0.000 2.253 10 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.209 10 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.209 10 G C 0.054 174.969 174.900 0.025 0.000 0.997 10 G CA -0.422 44.699 45.100 0.033 0.000 0.640 10 G HN 0.660 nan 8.290 nan 0.000 0.496 11 K N 1.258 121.670 120.400 0.019 0.000 2.485 11 K HA 0.418 4.737 4.320 -0.000 0.000 0.277 11 K C -0.341 176.263 176.600 0.006 0.000 0.990 11 K CA 0.396 56.689 56.287 0.010 0.000 0.994 11 K CB 0.902 33.406 32.500 0.006 0.000 0.906 11 K HN 0.366 nan 8.250 nan 0.000 0.488 12 E N 2.161 122.361 120.200 -0.001 0.000 2.158 12 E HA 0.259 4.609 4.350 -0.000 0.000 0.271 12 E C -0.864 175.726 176.600 -0.016 0.000 0.911 12 E CA -0.862 55.532 56.400 -0.011 0.000 0.767 12 E CB 1.252 30.945 29.700 -0.011 0.000 1.120 12 E HN 0.320 nan 8.360 nan 0.000 0.405 13 I N 2.246 122.800 120.570 -0.026 0.000 2.441 13 I HA 0.184 4.353 4.170 -0.000 0.000 0.295 13 I C -0.015 176.081 176.117 -0.035 0.000 0.994 13 I CA -0.415 60.869 61.300 -0.027 0.000 1.144 13 I CB 1.742 39.726 38.000 -0.027 0.000 1.314 13 I HN 0.420 nan 8.210 nan 0.000 0.445 14 E N 5.564 125.746 120.200 -0.030 0.000 2.145 14 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 14 E C -1.465 175.115 176.600 -0.033 0.000 0.906 14 E CA -0.564 55.816 56.400 -0.033 0.000 0.761 14 E CB 1.268 30.952 29.700 -0.026 0.000 1.116 14 E HN 0.425 nan 8.360 nan 0.000 0.408 15 I N 3.138 123.683 120.570 -0.041 0.000 2.740 15 I HA 0.247 4.416 4.170 -0.000 0.000 0.303 15 I C -0.735 175.359 176.117 -0.038 0.000 1.044 15 I CA -0.553 60.724 61.300 -0.039 0.000 1.064 15 I CB 1.981 39.953 38.000 -0.046 0.000 1.249 15 I HN 0.489 nan 8.210 nan 0.000 0.433 16 D N 6.763 127.145 120.400 -0.031 0.000 2.391 16 D HA 0.577 5.217 4.640 -0.000 0.000 0.245 16 D C -1.169 175.115 176.300 -0.027 0.000 1.069 16 D CA -0.220 53.763 54.000 -0.028 0.000 0.831 16 D CB 1.302 42.089 40.800 -0.021 0.000 1.204 16 D HN 0.484 nan 8.370 nan 0.000 0.503 17 I N -0.781 119.772 120.570 -0.029 0.000 3.102 17 I HA 0.531 4.701 4.170 -0.000 0.000 0.310 17 I C -1.079 175.026 176.117 -0.021 0.000 1.246 17 I CA -0.935 60.349 61.300 -0.025 0.000 0.979 17 I CB 2.426 40.406 38.000 -0.033 0.000 1.267 17 I HN 0.018 nan 8.210 nan 0.000 0.451 18 E N 2.865 123.056 120.200 -0.014 0.000 2.222 18 E HA 0.389 4.739 4.350 -0.000 0.000 0.272 18 E C -2.148 174.448 176.600 -0.007 0.000 0.982 18 E CA -2.326 54.068 56.400 -0.010 0.000 0.842 18 E CB 1.392 31.088 29.700 -0.006 0.000 1.144 18 E HN 0.412 nan 8.360 nan 0.000 0.397 19 P HA -0.131 nan 4.420 nan 0.000 0.220 19 P C 1.170 178.474 177.300 0.007 0.000 1.144 19 P CA 1.427 64.528 63.100 0.002 0.000 0.800 19 P CB 0.310 32.011 31.700 0.002 0.000 0.772 20 T N -1.817 112.739 114.554 0.004 0.000 3.088 20 T HA -0.006 4.344 4.350 -0.000 0.000 0.259 20 T C 0.397 175.102 174.700 0.008 0.000 1.122 20 T CA 0.073 62.176 62.100 0.005 0.000 1.095 20 T CB -0.742 68.127 68.868 0.002 0.000 0.930 20 T HN -0.048 nan 8.240 nan 0.000 0.508 21 D N 2.545 122.950 120.400 0.007 0.000 2.389 21 D HA 0.188 4.827 4.640 -0.000 0.000 0.247 21 D C 0.276 176.589 176.300 0.021 0.000 1.128 21 D CA 0.130 54.135 54.000 0.008 0.000 0.884 21 D CB 1.026 41.826 40.800 -0.000 0.000 1.194 21 D HN 0.386 nan 8.370 nan 0.000 0.441 22 K N 0.538 120.952 120.400 0.023 0.000 2.149 22 K HA 0.128 4.447 4.320 -0.000 0.000 0.245 22 K C 1.292 177.913 176.600 0.035 0.000 1.024 22 K CA -0.750 55.561 56.287 0.039 0.000 0.899 22 K CB 0.882 33.402 32.500 0.033 0.000 1.038 22 K HN 0.065 nan 8.250 nan 0.000 0.496 23 V N 1.246 121.193 119.914 0.054 0.000 2.594 23 V HA -0.224 3.895 4.120 -0.000 0.000 0.253 23 V C 2.228 178.325 176.094 0.004 0.000 1.069 23 V CA 1.784 64.096 62.300 0.020 0.000 1.082 23 V CB -0.675 31.161 31.823 0.021 0.000 0.680 23 V HN 0.816 nan 8.190 nan 0.000 0.469 24 E N 0.509 120.718 120.200 0.015 0.000 2.085 24 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 24 E C 2.356 178.956 176.600 0.000 0.000 0.994 24 E CA 1.552 57.957 56.400 0.007 0.000 0.801 24 E CB -0.040 29.668 29.700 0.012 0.000 0.743 24 E HN 0.454 nan 8.360 nan 0.000 0.453 25 R N 0.490 120.991 120.500 0.001 0.000 2.148 25 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 25 R C 2.074 178.367 176.300 -0.012 0.000 1.103 25 R CA 1.038 57.136 56.100 -0.004 0.000 0.983 25 R CB -0.248 30.051 30.300 -0.002 0.000 0.874 25 R HN 0.265 nan 8.270 nan 0.000 0.451 26 I N 0.382 120.942 120.570 -0.017 0.000 2.202 26 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 26 I C 1.997 178.097 176.117 -0.029 0.000 1.091 26 I CA 1.400 62.681 61.300 -0.030 0.000 1.368 26 I CB -0.267 37.706 38.000 -0.045 0.000 1.058 26 I HN 0.123 nan 8.210 nan 0.000 0.410 27 K N 0.859 121.245 120.400 -0.024 0.000 2.103 27 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 27 K C 1.955 178.546 176.600 -0.016 0.000 1.048 27 K CA 1.579 57.853 56.287 -0.021 0.000 0.930 27 K CB -0.201 32.289 32.500 -0.016 0.000 0.716 27 K HN 0.442 nan 8.250 nan 0.000 0.444 28 E N 0.366 120.559 120.200 -0.013 0.000 2.072 28 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 28 E C 2.047 178.640 176.600 -0.013 0.000 0.985 28 E CA 0.653 57.047 56.400 -0.010 0.000 0.801 28 E CB 0.035 29.730 29.700 -0.008 0.000 0.750 28 E HN 0.168 nan 8.360 nan 0.000 0.452 29 R N 0.691 121.181 120.500 -0.016 0.000 2.127 29 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 29 R C 2.340 178.629 176.300 -0.019 0.000 1.134 29 R CA 0.713 56.802 56.100 -0.018 0.000 0.975 29 R CB -0.761 29.525 30.300 -0.022 0.000 0.865 29 R HN 0.153 nan 8.270 nan 0.000 0.447 30 V N 1.186 121.087 119.914 -0.021 0.000 2.307 30 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 30 V C 2.495 178.580 176.094 -0.015 0.000 1.045 30 V CA 1.864 64.152 62.300 -0.020 0.000 1.024 30 V CB -0.509 31.301 31.823 -0.022 0.000 0.651 30 V HN 0.376 nan 8.190 nan 0.000 0.449 31 E N 0.408 120.601 120.200 -0.012 0.000 2.118 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 31 E C 2.074 178.669 176.600 -0.008 0.000 0.992 31 E CA 1.575 57.969 56.400 -0.009 0.000 0.804 31 E CB -0.108 29.588 29.700 -0.007 0.000 0.741 31 E HN 0.720 nan 8.360 nan 0.000 0.458 32 E N 0.035 120.230 120.200 -0.009 0.000 2.209 32 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 32 E C 1.787 178.382 176.600 -0.009 0.000 0.993 32 E CA 1.048 57.443 56.400 -0.009 0.000 0.819 32 E CB 0.087 29.781 29.700 -0.010 0.000 0.745 32 E HN 0.216 nan 8.360 nan 0.000 0.477 33 K N -0.360 120.034 120.400 -0.010 0.000 2.370 33 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 33 K C 0.993 177.589 176.600 -0.008 0.000 1.070 33 K CA 0.228 56.509 56.287 -0.009 0.000 0.998 33 K CB 0.826 33.319 32.500 -0.012 0.000 0.911 33 K HN -0.076 nan 8.250 nan 0.000 0.533 34 E N 0.170 120.365 120.200 -0.008 0.000 2.758 34 E HA 0.080 4.430 4.350 -0.000 0.000 0.215 34 E C 0.020 176.618 176.600 -0.005 0.000 0.985 34 E CA -0.058 56.339 56.400 -0.006 0.000 1.102 34 E CB 1.384 31.080 29.700 -0.006 0.000 1.042 34 E HN 0.374 nan 8.360 nan 0.000 0.480 35 G N 2.538 111.335 108.800 -0.005 0.000 2.422 35 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.301 35 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.301 35 G C 0.242 175.140 174.900 -0.003 0.000 0.981 35 G CA 0.361 45.459 45.100 -0.004 0.000 0.994 35 G HN 0.193 nan 8.290 nan 0.000 0.514 36 I N 0.296 120.863 120.570 -0.004 0.000 2.355 36 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 36 I C -2.071 174.044 176.117 -0.004 0.000 0.999 36 I CA -3.097 58.201 61.300 -0.003 0.000 1.163 36 I CB 1.449 39.447 38.000 -0.003 0.000 1.316 36 I HN -0.159 nan 8.210 nan 0.000 0.454 37 P HA 0.045 nan 4.420 nan 0.000 0.261 37 P C -1.882 175.416 177.300 -0.003 0.000 1.173 37 P CA -0.523 62.575 63.100 -0.002 0.000 0.760 37 P CB 0.173 31.872 31.700 -0.001 0.000 0.783 38 P HA -0.226 nan 4.420 nan 0.000 0.216 38 P C 1.562 178.861 177.300 -0.002 0.000 1.153 38 P CA 1.326 64.424 63.100 -0.004 0.000 0.858 38 P CB -0.195 31.503 31.700 -0.003 0.000 0.789 39 Q N -0.459 119.341 119.800 -0.000 0.000 2.234 39 Q HA -0.224 4.115 4.340 -0.000 0.000 0.206 39 Q C 1.325 177.326 176.000 0.001 0.000 0.980 39 Q CA 1.322 57.126 55.803 0.001 0.000 0.869 39 Q CB -0.186 28.553 28.738 0.002 0.000 0.912 39 Q HN 0.307 nan 8.270 nan 0.000 0.436 40 Q N -0.058 119.742 119.800 0.000 0.000 2.280 40 Q HA 0.149 4.489 4.340 -0.000 0.000 0.201 40 Q C -0.208 175.792 176.000 -0.000 0.000 0.890 40 Q CA 0.201 56.004 55.803 0.001 0.000 0.947 40 Q CB 0.763 29.502 28.738 0.001 0.000 1.081 40 Q HN 0.443 nan 8.270 nan 0.000 0.502 41 Q N 0.718 120.517 119.800 -0.002 0.000 2.235 41 Q HA 0.425 4.765 4.340 -0.000 0.000 0.256 41 Q C -0.407 175.591 176.000 -0.005 0.000 0.951 41 Q CA -0.489 55.312 55.803 -0.004 0.000 0.890 41 Q CB 1.368 30.102 28.738 -0.008 0.000 1.279 41 Q HN -0.143 nan 8.270 nan 0.000 0.444 42 R N 2.144 122.642 120.500 -0.004 0.000 2.538 42 R HA 0.521 4.860 4.340 -0.000 0.000 0.292 42 R C -1.242 175.053 176.300 -0.008 0.000 1.008 42 R CA -0.508 55.588 56.100 -0.006 0.000 0.896 42 R CB 1.072 31.372 30.300 0.001 0.000 1.187 42 R HN 0.579 nan 8.270 nan 0.000 0.440 43 L N 4.491 125.697 121.223 -0.027 0.000 2.329 43 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 43 L C 0.256 177.106 176.870 -0.034 0.000 1.014 43 L CA -1.052 53.769 54.840 -0.032 0.000 0.814 43 L CB 1.863 43.878 42.059 -0.074 0.000 1.257 43 L HN 0.571 nan 8.230 nan 0.000 0.424 44 I N -0.066 120.521 120.570 0.028 0.000 2.608 44 I HA 0.645 4.814 4.170 -0.000 0.000 0.295 44 I C -1.639 174.580 176.117 0.170 0.000 1.049 44 I CA -0.808 60.527 61.300 0.058 0.000 1.063 44 I CB 2.235 40.276 38.000 0.068 0.000 1.248 44 I HN 0.479 nan 8.210 nan 0.000 0.424 45 Y N 3.188 123.464 120.300 -0.041 0.000 2.544 45 Y HA 0.365 4.915 4.550 -0.001 0.000 0.342 45 Y C 0.452 176.369 175.900 0.030 0.000 1.062 45 Y CA -0.922 57.176 58.100 -0.005 0.000 1.023 45 Y CB 2.237 40.656 38.460 -0.069 0.000 1.308 45 Y HN 0.833 nan 8.280 nan 0.000 0.457 46 S N 3.226 118.566 115.700 -0.600 0.000 3.559 46 S HA -0.150 4.319 4.470 -0.000 0.000 0.369 46 S C 1.010 175.526 174.600 -0.140 0.000 0.987 46 S CA 1.828 59.783 58.200 -0.410 0.000 1.187 46 S CB -1.711 61.257 63.200 -0.386 0.000 0.914 46 S HN 2.171 nan 8.310 nan 0.000 0.480 47 G N -0.417 108.330 108.800 -0.088 0.000 2.168 47 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 47 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 47 G C -0.124 174.771 174.900 -0.008 0.000 0.977 47 G CA 0.962 46.037 45.100 -0.040 0.000 0.659 47 G HN 0.694 nan 8.290 nan 0.000 0.533 48 K N -0.440 119.967 120.400 0.011 0.000 2.522 48 K HA 0.437 4.757 4.320 -0.000 0.000 0.275 48 K C 0.166 176.780 176.600 0.024 0.000 1.006 48 K CA -0.952 55.355 56.287 0.033 0.000 0.890 48 K CB 1.393 33.936 32.500 0.071 0.000 1.475 48 K HN 0.250 nan 8.250 nan 0.000 0.441 49 Q N 1.309 121.122 119.800 0.023 0.000 2.396 49 Q HA 0.285 4.625 4.340 -0.000 0.000 0.221 49 Q C -0.702 175.267 176.000 -0.053 0.000 1.025 49 Q CA -0.012 55.787 55.803 -0.007 0.000 0.946 49 Q CB 0.723 29.466 28.738 0.009 0.000 1.224 49 Q HN 0.513 nan 8.270 nan 0.000 0.539 50 M N 2.321 121.843 119.600 -0.129 0.000 2.181 50 M HA 0.238 4.718 4.480 -0.000 0.000 0.323 50 M C -0.248 176.030 176.300 -0.036 0.000 1.004 50 M CA -0.773 54.353 55.300 -0.291 0.000 0.941 50 M CB 1.551 33.810 32.600 -0.567 0.000 1.579 50 M HN 0.600 nan 8.290 nan 0.000 0.427 51 N N 2.706 121.517 118.700 0.185 0.000 2.423 51 N HA -0.050 4.690 4.740 -0.000 0.000 0.275 51 N C 0.242 175.839 175.510 0.146 0.000 1.283 51 N CA 0.557 53.713 53.050 0.177 0.000 0.932 51 N CB 0.543 39.161 38.487 0.218 0.000 1.185 51 N HN 0.567 nan 8.380 nan 0.000 0.483 52 D N 2.313 122.757 120.400 0.073 0.000 2.220 52 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 52 D C 0.959 177.299 176.300 0.066 0.000 1.001 52 D CA 1.361 55.392 54.000 0.052 0.000 0.875 52 D CB 0.349 41.167 40.800 0.030 0.000 0.921 52 D HN 0.639 nan 8.370 nan 0.000 0.454 53 E N 0.150 120.393 120.200 0.072 0.000 2.371 53 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 53 E C 0.563 177.203 176.600 0.067 0.000 1.012 53 E CA 0.344 56.778 56.400 0.057 0.000 0.860 53 E CB 0.273 29.998 29.700 0.041 0.000 0.811 53 E HN 0.364 nan 8.360 nan 0.000 0.502 54 K N 1.048 121.518 120.400 0.116 0.000 2.126 54 K HA 0.154 4.474 4.320 -0.000 0.000 0.257 54 K C 0.607 177.289 176.600 0.137 0.000 1.007 54 K CA -0.137 56.211 56.287 0.101 0.000 0.928 54 K CB 0.935 33.489 32.500 0.090 0.000 1.013 54 K HN -0.017 nan 8.250 nan 0.000 0.473 55 T N -2.260 112.341 114.554 0.078 0.000 2.897 55 T HA 0.333 4.682 4.350 -0.000 0.000 0.278 55 T C 1.216 176.002 174.700 0.143 0.000 0.981 55 T CA -0.461 61.690 62.100 0.085 0.000 0.973 55 T CB 1.475 70.363 68.868 0.034 0.000 1.092 55 T HN 0.519 nan 8.240 nan 0.000 0.543 56 A N 0.439 123.315 122.820 0.094 0.000 1.972 56 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 56 A C 2.558 180.191 177.584 0.082 0.000 1.169 56 A CA 1.740 53.827 52.037 0.083 0.000 0.635 56 A CB -1.526 17.482 19.000 0.014 0.000 0.810 56 A HN 1.187 nan 8.150 nan 0.000 0.446 57 A N 0.218 123.066 122.820 0.046 0.000 1.855 57 A HA -0.180 4.139 4.320 -0.000 0.000 0.215 57 A C 1.778 179.367 177.584 0.007 0.000 1.191 57 A CA 1.741 53.793 52.037 0.024 0.000 0.613 57 A CB -0.646 18.358 19.000 0.006 0.000 0.829 57 A HN 0.436 nan 8.150 nan 0.000 0.442 58 D N -1.243 119.132 120.400 -0.041 0.000 2.190 58 D HA -0.175 4.464 4.640 -0.000 0.000 0.200 58 D C 1.092 177.246 176.300 -0.243 0.000 0.992 58 D CA 1.419 55.316 54.000 -0.173 0.000 0.854 58 D CB -0.304 40.325 40.800 -0.285 0.000 0.936 58 D HN 0.691 nan 8.370 nan 0.000 0.462 59 Y N -0.085 120.249 120.300 0.055 0.000 2.461 59 Y HA 0.123 4.673 4.550 0.000 0.000 0.277 59 Y C 0.584 176.579 175.900 0.158 0.000 1.182 59 Y CA -0.109 58.059 58.100 0.114 0.000 1.276 59 Y CB 0.256 38.791 38.460 0.126 0.000 1.087 59 Y HN -0.219 nan 8.280 nan 0.000 0.519 60 K N 0.056 120.564 120.400 0.180 0.000 3.069 60 K HA -0.197 4.123 4.320 -0.000 0.000 0.267 60 K C -0.490 176.211 176.600 0.169 0.000 1.082 60 K CA 0.142 56.521 56.287 0.154 0.000 0.782 60 K CB -1.527 31.068 32.500 0.158 0.000 1.230 60 K HN 0.218 nan 8.250 nan 0.000 0.488 61 I N 1.279 121.900 120.570 0.084 0.000 2.813 61 I HA 0.049 4.218 4.170 -0.000 0.000 0.287 61 I C 1.018 177.122 176.117 -0.022 0.000 1.196 61 I CA 0.638 61.889 61.300 -0.082 0.000 1.421 61 I CB -0.028 37.863 38.000 -0.182 0.000 1.365 61 I HN 0.144 nan 8.210 nan 0.000 0.591 62 L N 2.585 123.787 121.223 -0.034 0.000 2.322 62 L HA 0.563 4.903 4.340 -0.000 0.000 0.252 62 L C 0.524 177.380 176.870 -0.023 0.000 1.055 62 L CA -1.084 53.754 54.840 -0.004 0.000 0.849 62 L CB 1.732 43.812 42.059 0.035 0.000 1.446 62 L HN 0.657 nan 8.230 nan 0.000 0.416 63 G N -0.850 107.943 108.800 -0.011 0.000 2.340 63 G HA2 0.383 4.343 3.960 -0.000 0.000 0.245 63 G HA3 0.383 4.343 3.960 -0.000 0.000 0.245 63 G C 0.866 175.760 174.900 -0.009 0.000 1.294 63 G CA 0.739 45.830 45.100 -0.015 0.000 0.896 63 G HN 1.100 nan 8.290 nan 0.000 0.522 64 G N 1.195 109.984 108.800 -0.019 0.000 2.176 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 64 G C 0.775 175.671 174.900 -0.007 0.000 0.979 64 G CA 0.418 45.512 45.100 -0.010 0.000 0.641 64 G HN 1.084 nan 8.290 nan 0.000 0.530 65 S N -0.372 115.311 115.700 -0.029 0.000 2.560 65 S HA 0.427 4.897 4.470 -0.000 0.000 0.284 65 S C 0.512 175.069 174.600 -0.072 0.000 1.327 65 S CA 0.091 58.272 58.200 -0.032 0.000 1.055 65 S CB 1.721 64.796 63.200 -0.208 0.000 0.868 65 S HN 0.727 nan 8.310 nan 0.000 0.506 66 V N 5.730 125.651 119.914 0.011 0.000 2.313 66 V HA 0.329 4.448 4.120 -0.000 0.000 0.278 66 V C -0.090 175.923 176.094 -0.135 0.000 1.017 66 V CA -0.467 61.777 62.300 -0.093 0.000 0.823 66 V CB 0.506 32.270 31.823 -0.099 0.000 1.010 66 V HN 0.667 nan 8.190 nan 0.000 0.443 67 L N 4.634 125.728 121.223 -0.214 0.000 2.357 67 L HA 0.583 4.922 4.340 -0.000 0.000 0.273 67 L C -0.332 176.370 176.870 -0.281 0.000 1.080 67 L CA -0.680 54.068 54.840 -0.152 0.000 0.803 67 L CB 1.055 43.015 42.059 -0.165 0.000 1.174 67 L HN 0.616 nan 8.230 nan 0.000 0.443 68 H N 1.832 120.925 119.070 0.039 0.000 2.457 68 H HA 0.458 5.014 4.556 -0.001 0.000 0.335 68 H C -0.745 174.582 175.328 -0.001 0.000 1.115 68 H CA -0.578 55.481 56.048 0.017 0.000 1.219 68 H CB 1.945 31.720 29.762 0.022 0.000 1.471 68 H HN 0.280 nan 8.280 nan 0.000 0.491 69 L N 4.220 125.499 121.223 0.094 0.000 2.296 69 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 69 L C -1.069 175.831 176.870 0.049 0.000 1.023 69 L CA -0.648 54.220 54.840 0.046 0.000 0.812 69 L CB 1.103 43.170 42.059 0.015 0.000 1.223 69 L HN 0.526 nan 8.230 nan 0.000 0.421 70 V N 6.454 126.387 119.914 0.033 0.000 2.638 70 V HA 0.552 4.671 4.120 -0.000 0.000 0.306 70 V C -0.692 175.410 176.094 0.012 0.000 1.052 70 V CA -0.698 61.615 62.300 0.022 0.000 0.885 70 V CB 1.917 33.751 31.823 0.018 0.000 0.999 70 V HN 0.749 nan 8.190 nan 0.000 0.424 71 L N 5.364 126.592 121.223 0.009 0.000 2.418 71 L HA 0.615 4.954 4.340 -0.000 0.000 0.265 71 L C 1.193 178.066 176.870 0.004 0.000 1.143 71 L CA -0.121 54.722 54.840 0.005 0.000 0.809 71 L CB 1.128 43.190 42.059 0.004 0.000 1.124 71 L HN 0.919 nan 8.230 nan 0.000 0.456 72 A N 3.707 126.529 122.820 0.003 0.000 2.583 72 A HA 0.132 4.452 4.320 -0.000 0.000 0.249 72 A C -0.270 177.315 177.584 0.003 0.000 1.035 72 A CA 0.370 52.408 52.037 0.003 0.000 0.777 72 A CB -0.526 18.476 19.000 0.003 0.000 0.942 72 A HN 0.560 nan 8.150 nan 0.000 0.516 73 L N 3.534 124.759 121.223 0.003 0.000 2.325 73 L HA 0.798 5.137 4.340 -0.000 0.000 0.278 73 L C 0.626 177.497 176.870 0.002 0.000 1.023 73 L CA -0.620 54.221 54.840 0.002 0.000 0.811 73 L CB 1.621 43.681 42.059 0.002 0.000 1.249 73 L HN 1.056 nan 8.230 nan 0.000 0.431 74 R N 1.481 121.982 120.500 0.002 0.000 2.781 74 R HA 0.963 5.302 4.340 -0.000 0.000 0.268 74 R C -0.951 175.350 176.300 0.001 0.000 1.047 74 R CA -0.970 55.131 56.100 0.002 0.000 0.925 74 R CB 1.886 32.187 30.300 0.002 0.000 1.246 74 R HN 0.670 nan 8.270 nan 0.000 0.456 75 G N -1.029 107.772 108.800 0.001 0.000 2.338 75 G HA2 0.490 4.449 3.960 -0.000 0.000 0.295 75 G HA3 0.490 4.449 3.960 -0.000 0.000 0.295 75 G C -1.487 173.414 174.900 0.001 0.000 1.461 75 G CA -0.365 44.735 45.100 0.001 0.000 0.817 75 G HN 0.792 nan 8.290 nan 0.000 0.556 76 G N 0.000 108.801 108.800 0.001 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.101 45.100 0.001 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925