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 2nvu_1_I 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 0.000 176.286 176.300 -0.023 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 1 M CB 0.000 32.588 32.600 -0.020 0.000 0.000 2 L N 6.761 127.972 121.223 -0.021 0.000 2.292 2 L HA 0.894 5.234 4.340 0.000 0.000 0.284 2 L C -1.030 175.821 176.870 -0.031 0.000 1.065 2 L CA -0.127 54.698 54.840 -0.024 0.000 0.806 2 L CB 0.993 43.041 42.059 -0.018 0.000 1.175 2 L HN 0.664 nan 8.230 nan 0.000 0.431 3 I N 0.466 121.011 120.570 -0.041 0.000 2.892 3 I HA 0.675 4.845 4.170 0.000 0.000 0.306 3 I C -0.795 175.290 176.117 -0.053 0.000 1.078 3 I CA -1.061 60.207 61.300 -0.053 0.000 1.032 3 I CB 2.115 40.066 38.000 -0.082 0.000 1.229 3 I HN 0.596 nan 8.210 nan 0.000 0.435 4 K N 2.967 123.332 120.400 -0.058 0.000 2.221 4 K HA 0.685 5.005 4.320 0.000 0.000 0.258 4 K C -1.311 175.228 176.600 -0.102 0.000 0.944 4 K CA -0.888 55.358 56.287 -0.068 0.000 0.823 4 K CB 2.845 35.309 32.500 -0.061 0.000 1.113 4 K HN 0.503 nan 8.250 nan 0.000 0.431 5 V N 2.988 122.840 119.914 -0.103 0.000 2.531 5 V HA 0.369 4.489 4.120 0.000 0.000 0.301 5 V C -1.405 174.612 176.094 -0.128 0.000 1.034 5 V CA -0.712 61.512 62.300 -0.127 0.000 0.865 5 V CB 1.357 33.131 31.823 -0.081 0.000 0.995 5 V HN 0.644 nan 8.190 nan 0.000 0.424 6 K N 4.536 124.820 120.400 -0.194 0.000 2.183 6 K HA 0.510 4.830 4.320 0.000 0.000 0.274 6 K C 0.330 176.913 176.600 -0.028 0.000 1.009 6 K CA -0.318 55.903 56.287 -0.110 0.000 0.888 6 K CB 1.740 34.164 32.500 -0.126 0.000 1.078 6 K HN 0.913 nan 8.250 nan 0.000 0.459 7 T N -0.918 113.633 114.554 -0.006 0.000 2.770 7 T HA 0.171 4.521 4.350 0.000 0.000 0.281 7 T C 1.298 176.016 174.700 0.029 0.000 0.981 7 T CA -0.684 61.422 62.100 0.010 0.000 0.955 7 T CB 0.393 69.262 68.868 0.002 0.000 1.060 7 T HN 0.492 nan 8.240 nan 0.000 0.531 8 L N 0.912 122.149 121.223 0.024 0.000 2.633 8 L HA 0.037 4.377 4.340 0.000 0.000 0.235 8 L C 2.211 179.094 176.870 0.022 0.000 1.163 8 L CA 1.155 56.011 54.840 0.026 0.000 0.859 8 L CB -0.619 41.451 42.059 0.018 0.000 0.973 8 L HN 1.016 nan 8.230 nan 0.000 0.451 9 T N -5.861 108.704 114.554 0.020 0.000 3.044 9 T HA 0.286 4.636 4.350 0.000 0.000 0.260 9 T C 1.342 176.054 174.700 0.020 0.000 1.019 9 T CA 0.378 62.487 62.100 0.016 0.000 0.921 9 T CB 0.967 69.841 68.868 0.010 0.000 1.053 9 T HN 0.323 nan 8.240 nan 0.000 0.533 10 G N 1.761 110.578 108.800 0.029 0.000 2.176 10 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 10 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 10 G C -0.012 174.899 174.900 0.019 0.000 0.979 10 G CA 0.160 45.281 45.100 0.035 0.000 0.641 10 G HN 0.808 nan 8.290 nan 0.000 0.530 11 K N 1.220 121.626 120.400 0.009 0.000 2.368 11 K HA 0.361 4.681 4.320 0.000 0.000 0.282 11 K C -0.012 176.581 176.600 -0.012 0.000 1.035 11 K CA -0.162 56.125 56.287 -0.001 0.000 0.973 11 K CB 0.369 32.868 32.500 -0.002 0.000 0.957 11 K HN 0.351 nan 8.250 nan 0.000 0.474 12 E N 6.307 126.496 120.200 -0.018 0.000 2.151 12 E HA 0.244 4.594 4.350 0.000 0.000 0.275 12 E C -0.713 175.868 176.600 -0.031 0.000 0.936 12 E CA -0.762 55.616 56.400 -0.036 0.000 0.777 12 E CB 0.856 30.533 29.700 -0.038 0.000 1.108 12 E HN 0.643 nan 8.360 nan 0.000 0.401 13 I N 0.461 121.009 120.570 -0.037 0.000 2.693 13 I HA 0.545 4.715 4.170 0.000 0.000 0.303 13 I C -0.636 175.460 176.117 -0.035 0.000 1.025 13 I CA -0.956 60.326 61.300 -0.030 0.000 1.086 13 I CB 2.019 40.004 38.000 -0.026 0.000 1.268 13 I HN 0.381 nan 8.210 nan 0.000 0.440 14 E N 5.028 125.211 120.200 -0.028 0.000 2.175 14 E HA 0.640 4.990 4.350 0.000 0.000 0.278 14 E C -1.052 175.532 176.600 -0.027 0.000 0.969 14 E CA -0.629 55.755 56.400 -0.028 0.000 0.796 14 E CB 2.606 32.293 29.700 -0.022 0.000 1.104 14 E HN 0.493 nan 8.360 nan 0.000 0.395 15 I N 1.715 122.266 120.570 -0.031 0.000 2.730 15 I HA 0.257 4.427 4.170 0.000 0.000 0.298 15 I C -0.587 175.513 176.117 -0.028 0.000 1.089 15 I CA -0.908 60.374 61.300 -0.029 0.000 1.041 15 I CB 2.141 40.121 38.000 -0.034 0.000 1.235 15 I HN 0.314 nan 8.210 nan 0.000 0.423 16 D N 5.425 125.811 120.400 -0.023 0.000 2.280 16 D HA 0.555 5.195 4.640 0.000 0.000 0.236 16 D C -0.920 175.366 176.300 -0.022 0.000 1.082 16 D CA -0.078 53.909 54.000 -0.022 0.000 0.834 16 D CB 2.691 43.481 40.800 -0.016 0.000 1.100 16 D HN 0.169 nan 8.370 nan 0.000 0.486 17 I N 1.307 121.862 120.570 -0.026 0.000 2.969 17 I HA 0.222 4.392 4.170 0.000 0.000 0.307 17 I C -1.125 174.978 176.117 -0.022 0.000 1.149 17 I CA -0.590 60.694 61.300 -0.025 0.000 1.008 17 I CB 2.334 40.313 38.000 -0.035 0.000 1.232 17 I HN 0.038 nan 8.210 nan 0.000 0.435 18 E N 5.453 125.642 120.200 -0.017 0.000 2.199 18 E HA 0.372 4.722 4.350 0.000 0.000 0.269 18 E C -2.197 174.395 176.600 -0.013 0.000 0.899 18 E CA -1.871 54.520 56.400 -0.014 0.000 0.772 18 E CB 1.548 31.242 29.700 -0.010 0.000 1.155 18 E HN 0.305 nan 8.360 nan 0.000 0.408 19 P HA -0.201 nan 4.420 nan 0.000 0.218 19 P C 1.217 178.514 177.300 -0.006 0.000 1.147 19 P CA 1.632 64.726 63.100 -0.010 0.000 0.827 19 P CB 0.329 32.024 31.700 -0.008 0.000 0.778 20 T N -2.333 112.218 114.554 -0.005 0.000 3.081 20 T HA -0.001 4.349 4.350 0.000 0.000 0.255 20 T C 0.559 175.259 174.700 -0.000 0.000 1.113 20 T CA -0.052 62.045 62.100 -0.004 0.000 1.082 20 T CB -0.723 68.142 68.868 -0.004 0.000 0.939 20 T HN -0.053 nan 8.240 nan 0.000 0.506 21 D N 2.382 122.782 120.400 -0.000 0.000 2.423 21 D HA 0.108 4.748 4.640 0.000 0.000 0.238 21 D C 0.249 176.557 176.300 0.013 0.000 1.142 21 D CA 0.465 54.467 54.000 0.002 0.000 0.884 21 D CB 0.755 41.553 40.800 -0.003 0.000 1.199 21 D HN 0.351 nan 8.370 nan 0.000 0.438 22 K N 0.730 121.138 120.400 0.015 0.000 2.154 22 K HA 0.144 4.464 4.320 0.000 0.000 0.264 22 K C 1.224 177.843 176.600 0.032 0.000 1.008 22 K CA -0.741 55.563 56.287 0.027 0.000 0.937 22 K CB 1.489 34.002 32.500 0.022 0.000 1.002 22 K HN 0.080 nan 8.250 nan 0.000 0.469 23 V N 2.397 122.344 119.914 0.056 0.000 2.469 23 V HA -0.262 3.858 4.120 0.000 0.000 0.251 23 V C 2.146 178.251 176.094 0.018 0.000 1.064 23 V CA 2.119 64.445 62.300 0.045 0.000 1.066 23 V CB -0.761 31.109 31.823 0.078 0.000 0.667 23 V HN 0.859 nan 8.190 nan 0.000 0.461 24 E N 0.413 120.626 120.200 0.021 0.000 2.347 24 E HA -0.260 4.090 4.350 0.000 0.000 0.196 24 E C 2.203 178.806 176.600 0.004 0.000 1.008 24 E CA 1.071 57.478 56.400 0.011 0.000 0.852 24 E CB -0.256 29.452 29.700 0.014 0.000 0.783 24 E HN 0.516 nan 8.360 nan 0.000 0.505 25 R N 1.195 121.698 120.500 0.005 0.000 2.075 25 R HA 0.035 4.375 4.340 0.000 0.000 0.226 25 R C 2.339 178.635 176.300 -0.007 0.000 1.114 25 R CA 1.021 57.121 56.100 -0.001 0.000 0.972 25 R CB -0.195 30.105 30.300 0.000 0.000 0.869 25 R HN 0.193 nan 8.270 nan 0.000 0.437 26 I N 1.003 121.567 120.570 -0.010 0.000 2.151 26 I HA -0.351 3.819 4.170 0.000 0.000 0.243 26 I C 2.018 178.124 176.117 -0.020 0.000 1.080 26 I CA 1.640 62.927 61.300 -0.021 0.000 1.339 26 I CB -0.408 37.572 38.000 -0.032 0.000 1.039 26 I HN 0.216 nan 8.210 nan 0.000 0.409 27 K N 0.922 121.314 120.400 -0.014 0.000 2.032 27 K HA -0.213 4.107 4.320 0.000 0.000 0.209 27 K C 1.985 178.579 176.600 -0.010 0.000 1.048 27 K CA 1.743 58.023 56.287 -0.012 0.000 0.927 27 K CB -0.268 32.228 32.500 -0.007 0.000 0.712 27 K HN 0.444 nan 8.250 nan 0.000 0.441 28 E N 0.445 120.641 120.200 -0.007 0.000 2.085 28 E HA -0.169 4.181 4.350 0.000 0.000 0.194 28 E C 2.145 178.739 176.600 -0.009 0.000 0.994 28 E CA 0.792 57.188 56.400 -0.006 0.000 0.801 28 E CB -0.012 29.685 29.700 -0.004 0.000 0.743 28 E HN 0.138 nan 8.360 nan 0.000 0.453 29 R N 0.669 121.162 120.500 -0.012 0.000 2.105 29 R HA -0.101 4.239 4.340 0.000 0.000 0.239 29 R C 2.387 178.678 176.300 -0.015 0.000 1.135 29 R CA 0.716 56.807 56.100 -0.014 0.000 0.967 29 R CB -0.941 29.349 30.300 -0.018 0.000 0.861 29 R HN 0.151 nan 8.270 nan 0.000 0.442 30 V N 1.140 121.044 119.914 -0.017 0.000 2.295 30 V HA -0.225 3.895 4.120 0.000 0.000 0.246 30 V C 2.469 178.556 176.094 -0.012 0.000 1.049 30 V CA 1.997 64.287 62.300 -0.017 0.000 1.024 30 V CB -0.505 31.307 31.823 -0.019 0.000 0.648 30 V HN 0.406 nan 8.190 nan 0.000 0.447 31 E N -0.001 120.193 120.200 -0.010 0.000 2.160 31 E HA -0.304 4.046 4.350 0.000 0.000 0.195 31 E C 2.205 178.801 176.600 -0.007 0.000 0.991 31 E CA 1.632 58.028 56.400 -0.007 0.000 0.810 31 E CB -0.110 29.587 29.700 -0.005 0.000 0.742 31 E HN 0.710 nan 8.360 nan 0.000 0.466 32 E N 0.193 120.389 120.200 -0.008 0.000 2.085 32 E HA -0.209 4.141 4.350 0.000 0.000 0.194 32 E C 1.847 178.443 176.600 -0.007 0.000 0.994 32 E CA 1.349 57.745 56.400 -0.007 0.000 0.801 32 E CB 0.162 29.857 29.700 -0.008 0.000 0.743 32 E HN 0.188 nan 8.360 nan 0.000 0.453 33 K N -0.570 119.825 120.400 -0.009 0.000 2.211 33 K HA 0.004 4.324 4.320 0.000 0.000 0.201 33 K C 1.601 178.196 176.600 -0.008 0.000 1.052 33 K CA 0.579 56.861 56.287 -0.009 0.000 0.973 33 K CB 0.379 32.872 32.500 -0.011 0.000 0.766 33 K HN -0.017 nan 8.250 nan 0.000 0.466 34 E N -0.731 119.464 120.200 -0.008 0.000 2.490 34 E HA 0.079 4.429 4.350 0.000 0.000 0.209 34 E C 0.915 177.512 176.600 -0.005 0.000 0.971 34 E CA 0.463 56.859 56.400 -0.006 0.000 0.988 34 E CB 1.322 31.018 29.700 -0.007 0.000 1.029 34 E HN 0.401 nan 8.360 nan 0.000 0.496 35 G N 2.093 110.891 108.800 -0.005 0.000 2.159 35 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 35 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 35 G C 0.354 175.253 174.900 -0.003 0.000 0.977 35 G CA 0.295 45.393 45.100 -0.003 0.000 0.652 35 G HN 0.259 nan 8.290 nan 0.000 0.531 36 I N 2.191 122.759 120.570 -0.003 0.000 2.347 36 I HA 0.227 4.397 4.170 0.000 0.000 0.294 36 I C -1.849 174.267 176.117 -0.002 0.000 1.090 36 I CA -1.970 59.328 61.300 -0.002 0.000 1.314 36 I CB 0.803 38.801 38.000 -0.003 0.000 1.423 36 I HN -0.150 nan 8.210 nan 0.000 0.503 37 P HA -0.068 nan 4.420 nan 0.000 0.256 37 P C -1.675 175.625 177.300 -0.000 0.000 1.173 37 P CA -0.712 62.388 63.100 -0.001 0.000 0.768 37 P CB 0.035 31.735 31.700 0.000 0.000 0.758 38 P HA -0.242 nan 4.420 nan 0.000 0.222 38 P C 1.094 178.395 177.300 0.001 0.000 1.142 38 P CA 1.420 64.519 63.100 -0.001 0.000 0.788 38 P CB -0.031 31.668 31.700 -0.001 0.000 0.767 39 Q N 1.061 120.862 119.800 0.002 0.000 2.167 39 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 39 Q C 1.758 177.760 176.000 0.003 0.000 0.970 39 Q CA 1.361 57.166 55.803 0.003 0.000 0.855 39 Q CB -1.286 27.454 28.738 0.003 0.000 0.911 39 Q HN 0.574 nan 8.270 nan 0.000 0.438 40 Q N 0.031 119.833 119.800 0.002 0.000 2.220 40 Q HA 0.245 4.585 4.340 0.000 0.000 0.205 40 Q C -0.146 175.855 176.000 0.003 0.000 0.865 40 Q CA -0.207 55.598 55.803 0.003 0.000 0.960 40 Q CB 0.339 29.078 28.738 0.003 0.000 1.097 40 Q HN 0.266 nan 8.270 nan 0.000 0.493 41 Q N 1.290 121.091 119.800 0.002 0.000 2.243 41 Q HA 0.354 4.694 4.340 0.000 0.000 0.252 41 Q C -0.767 175.233 176.000 0.000 0.000 0.909 41 Q CA -0.449 55.354 55.803 0.001 0.000 0.922 41 Q CB 1.050 29.786 28.738 -0.003 0.000 1.215 41 Q HN 0.072 nan 8.270 nan 0.000 0.427 42 R N 3.066 123.567 120.500 0.002 0.000 2.473 42 R HA 0.430 4.770 4.340 0.000 0.000 0.303 42 R C -1.252 175.049 176.300 0.001 0.000 1.002 42 R CA -0.411 55.690 56.100 0.000 0.000 0.884 42 R CB 0.713 31.015 30.300 0.004 0.000 1.173 42 R HN 0.605 nan 8.270 nan 0.000 0.464 43 L N 4.142 125.357 121.223 -0.013 0.000 2.309 43 L HA 0.548 4.888 4.340 0.000 0.000 0.282 43 L C 0.045 176.902 176.870 -0.021 0.000 1.036 43 L CA -0.735 54.096 54.840 -0.015 0.000 0.806 43 L CB 1.224 43.257 42.059 -0.044 0.000 1.220 43 L HN 0.262 nan 8.230 nan 0.000 0.429 44 I N 2.932 123.520 120.570 0.030 0.000 2.603 44 I HA 0.387 4.557 4.170 0.000 0.000 0.300 44 I C -1.063 175.127 176.117 0.122 0.000 1.017 44 I CA -0.682 60.639 61.300 0.035 0.000 1.098 44 I CB 1.819 39.839 38.000 0.034 0.000 1.279 44 I HN 0.464 nan 8.210 nan 0.000 0.437 45 Y N 3.838 124.096 120.300 -0.070 0.000 2.323 45 Y HA 0.248 4.798 4.550 -0.000 0.000 0.322 45 Y C 0.512 176.406 175.900 -0.009 0.000 1.133 45 Y CA -0.761 57.317 58.100 -0.038 0.000 1.093 45 Y CB 1.385 39.785 38.460 -0.100 0.000 1.203 45 Y HN 0.711 nan 8.280 nan 0.000 0.427 46 S N 4.221 119.563 115.700 -0.596 0.000 3.614 46 S HA -0.172 4.298 4.470 0.000 0.000 0.360 46 S C 1.241 175.727 174.600 -0.191 0.000 1.023 46 S CA 2.087 60.020 58.200 -0.445 0.000 1.114 46 S CB -1.632 61.215 63.200 -0.588 0.000 0.907 46 S HN 2.555 nan 8.310 nan 0.000 0.470 47 G N -0.271 108.454 108.800 -0.124 0.000 2.212 47 G HA2 -0.302 3.658 3.960 0.000 0.000 0.266 47 G HA3 -0.302 3.658 3.960 0.000 0.000 0.266 47 G C -0.083 174.798 174.900 -0.030 0.000 0.978 47 G CA 0.846 45.906 45.100 -0.066 0.000 0.632 47 G HN 0.810 nan 8.290 nan 0.000 0.537 48 K N 0.746 121.135 120.400 -0.020 0.000 2.138 48 K HA 0.504 4.824 4.320 0.000 0.000 0.263 48 K C 0.351 176.933 176.600 -0.030 0.000 0.965 48 K CA -0.543 55.755 56.287 0.019 0.000 0.868 48 K CB 1.083 33.651 32.500 0.114 0.000 1.083 48 K HN 0.515 nan 8.250 nan 0.000 0.443 49 Q N 2.914 122.706 119.800 -0.014 0.000 2.303 49 Q HA 0.319 4.659 4.340 0.000 0.000 0.257 49 Q C -0.633 175.320 176.000 -0.078 0.000 0.941 49 Q CA -0.572 55.203 55.803 -0.047 0.000 0.931 49 Q CB 0.966 29.698 28.738 -0.011 0.000 1.215 49 Q HN 0.427 nan 8.270 nan 0.000 0.437 50 M N 3.009 122.473 119.600 -0.227 0.000 2.303 50 M HA 0.052 4.532 4.480 0.000 0.000 0.350 50 M C 0.209 176.508 176.300 -0.000 0.000 1.518 50 M CA -0.029 55.082 55.300 -0.315 0.000 1.070 50 M CB -0.092 32.236 32.600 -0.453 0.000 1.910 50 M HN 0.662 nan 8.290 nan 0.000 0.458 51 N N 2.738 121.554 118.700 0.193 0.000 2.518 51 N HA 0.015 4.755 4.740 0.000 0.000 0.266 51 N C -0.106 175.481 175.510 0.128 0.000 1.196 51 N CA 0.085 53.227 53.050 0.153 0.000 0.947 51 N CB 1.017 39.610 38.487 0.176 0.000 1.098 51 N HN 0.549 nan 8.380 nan 0.000 0.450 52 D N 1.256 121.700 120.400 0.074 0.000 2.218 52 D HA -0.123 4.517 4.640 0.000 0.000 0.204 52 D C 1.061 177.397 176.300 0.060 0.000 0.976 52 D CA 1.154 55.188 54.000 0.057 0.000 0.853 52 D CB 0.367 41.188 40.800 0.035 0.000 0.939 52 D HN 0.581 nan 8.370 nan 0.000 0.481 53 E N 0.692 120.929 120.200 0.061 0.000 2.112 53 E HA -0.006 4.344 4.350 0.000 0.000 0.190 53 E C 0.824 177.453 176.600 0.048 0.000 0.979 53 E CA 0.642 57.069 56.400 0.044 0.000 0.814 53 E CB -0.130 29.589 29.700 0.032 0.000 0.762 53 E HN 0.158 nan 8.360 nan 0.000 0.460 54 K N 0.654 121.099 120.400 0.076 0.000 2.234 54 K HA 0.107 4.427 4.320 0.000 0.000 0.251 54 K C 0.401 177.050 176.600 0.082 0.000 1.011 54 K CA 0.229 56.544 56.287 0.046 0.000 0.889 54 K CB 0.360 32.857 32.500 -0.004 0.000 1.011 54 K HN -0.058 nan 8.250 nan 0.000 0.505 55 T N -0.744 113.827 114.554 0.029 0.000 2.950 55 T HA 0.517 4.867 4.350 0.000 0.000 0.288 55 T C 0.949 175.705 174.700 0.094 0.000 1.035 55 T CA -0.205 61.925 62.100 0.051 0.000 1.028 55 T CB 1.253 70.126 68.868 0.007 0.000 1.109 55 T HN 0.441 nan 8.240 nan 0.000 0.514 56 A N 1.714 124.578 122.820 0.072 0.000 2.032 56 A HA 0.074 4.394 4.320 0.000 0.000 0.221 56 A C 2.400 180.012 177.584 0.046 0.000 1.165 56 A CA 2.354 54.426 52.037 0.058 0.000 0.645 56 A CB -1.151 17.848 19.000 -0.003 0.000 0.807 56 A HN 1.006 nan 8.150 nan 0.000 0.453 57 A N 0.132 122.962 122.820 0.017 0.000 1.854 57 A HA -0.124 4.196 4.320 0.000 0.000 0.214 57 A C 1.724 179.294 177.584 -0.023 0.000 1.192 57 A CA 1.485 53.521 52.037 -0.002 0.000 0.611 57 A CB -0.548 18.444 19.000 -0.013 0.000 0.832 57 A HN 0.467 nan 8.150 nan 0.000 0.442 58 D N -1.054 119.290 120.400 -0.093 0.000 2.228 58 D HA -0.186 4.454 4.640 0.000 0.000 0.203 58 D C 0.902 177.030 176.300 -0.286 0.000 0.988 58 D CA 1.421 55.283 54.000 -0.230 0.000 0.864 58 D CB -0.287 40.285 40.800 -0.380 0.000 0.928 58 D HN 0.717 nan 8.370 nan 0.000 0.469 59 Y N 0.013 120.340 120.300 0.045 0.000 2.468 59 Y HA 0.145 4.695 4.550 0.000 0.000 0.268 59 Y C 0.336 176.324 175.900 0.147 0.000 1.177 59 Y CA -0.357 57.810 58.100 0.113 0.000 1.265 59 Y CB 0.234 38.766 38.460 0.121 0.000 1.103 59 Y HN -0.262 nan 8.280 nan 0.000 0.522 60 K N 0.911 121.407 120.400 0.160 0.000 3.278 60 K HA -0.221 4.099 4.320 0.000 0.000 0.270 60 K C -0.695 175.981 176.600 0.127 0.000 0.955 60 K CA 0.411 56.776 56.287 0.130 0.000 0.723 60 K CB -1.927 30.659 32.500 0.144 0.000 1.382 60 K HN 0.405 nan 8.250 nan 0.000 0.461 61 I N 1.995 122.550 120.570 -0.025 0.000 2.436 61 I HA 0.053 4.223 4.170 0.000 0.000 0.289 61 I C 1.065 177.136 176.117 -0.076 0.000 1.083 61 I CA -0.217 60.949 61.300 -0.224 0.000 1.372 61 I CB 0.294 38.083 38.000 -0.352 0.000 1.408 61 I HN 0.134 nan 8.210 nan 0.000 0.516 62 L N 5.115 126.329 121.223 -0.016 0.000 2.472 62 L HA 0.465 4.805 4.340 0.000 0.000 0.256 62 L C 1.801 178.667 176.870 -0.008 0.000 1.111 62 L CA -0.358 54.489 54.840 0.013 0.000 0.800 62 L CB 0.369 42.462 42.059 0.057 0.000 1.286 62 L HN 0.704 nan 8.230 nan 0.000 0.479 63 G N 0.234 109.035 108.800 0.002 0.000 2.955 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.210 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.210 63 G C 0.987 175.884 174.900 -0.006 0.000 1.364 63 G CA 0.683 45.780 45.100 -0.004 0.000 0.788 63 G HN 0.849 nan 8.290 nan 0.000 0.715 64 G N 0.305 109.110 108.800 0.008 0.000 3.375 64 G HA2 0.372 4.332 3.960 0.000 0.000 0.247 64 G HA3 0.372 4.332 3.960 0.000 0.000 0.247 64 G C 0.498 175.413 174.900 0.024 0.000 1.343 64 G CA 0.370 45.475 45.100 0.009 0.000 1.368 64 G HN 0.410 nan 8.290 nan 0.000 0.549 65 S N -0.998 114.715 115.700 0.023 0.000 2.593 65 S HA 0.388 4.858 4.470 0.000 0.000 0.269 65 S C 0.192 174.815 174.600 0.039 0.000 1.334 65 S CA -0.200 58.043 58.200 0.072 0.000 1.015 65 S CB 1.567 64.780 63.200 0.023 0.000 0.912 65 S HN 0.100 nan 8.310 nan 0.000 0.541 66 V N 4.072 124.049 119.914 0.106 0.000 2.487 66 V HA 0.439 4.559 4.120 0.000 0.000 0.298 66 V C -0.320 175.787 176.094 0.023 0.000 1.028 66 V CA -0.612 61.688 62.300 -0.001 0.000 0.860 66 V CB 1.196 32.998 31.823 -0.035 0.000 0.991 66 V HN 0.657 nan 8.190 nan 0.000 0.427 67 L N 4.338 125.503 121.223 -0.097 0.000 2.334 67 L HA 0.665 5.005 4.340 0.000 0.000 0.275 67 L C -0.757 175.985 176.870 -0.214 0.000 1.036 67 L CA -0.711 54.112 54.840 -0.029 0.000 0.807 67 L CB 1.578 43.607 42.059 -0.050 0.000 1.231 67 L HN 0.665 nan 8.230 nan 0.000 0.438 68 H N 1.529 120.620 119.070 0.035 0.000 2.538 68 H HA 0.494 5.050 4.556 0.000 0.000 0.353 68 H C -0.690 174.639 175.328 0.001 0.000 1.109 68 H CA -0.522 55.535 56.048 0.014 0.000 1.192 68 H CB 1.890 31.659 29.762 0.012 0.000 1.555 68 H HN 0.360 nan 8.280 nan 0.000 0.518 69 L N 3.025 124.309 121.223 0.101 0.000 2.350 69 L HA 0.479 4.819 4.340 0.000 0.000 0.275 69 L C -0.339 176.568 176.870 0.063 0.000 1.099 69 L CA -0.461 54.412 54.840 0.055 0.000 0.808 69 L CB 0.870 42.945 42.059 0.027 0.000 1.149 69 L HN 0.332 nan 8.230 nan 0.000 0.442 70 V N 3.016 122.953 119.914 0.037 0.000 3.156 70 V HA 0.646 4.766 4.120 0.000 0.000 0.310 70 V C -0.988 175.113 176.094 0.013 0.000 1.234 70 V CA -0.628 61.687 62.300 0.024 0.000 1.065 70 V CB 2.825 34.657 31.823 0.016 0.000 1.088 70 V HN 0.456 nan 8.190 nan 0.000 0.451 71 L N 0.604 121.831 121.223 0.007 0.000 2.775 71 L HA 0.891 5.231 4.340 0.000 0.000 0.263 71 L C -1.011 175.860 176.870 0.001 0.000 1.017 71 L CA -0.251 54.591 54.840 0.004 0.000 0.891 71 L CB 1.944 44.007 42.059 0.005 0.000 1.482 71 L HN 0.873 nan 8.230 nan 0.000 0.410 72 A N 2.358 125.178 122.820 0.001 0.000 2.343 72 A HA 0.832 5.152 4.320 0.000 0.000 0.308 72 A C -1.627 175.957 177.584 0.000 0.000 1.092 72 A CA -0.356 51.680 52.037 -0.001 0.000 0.751 72 A CB 0.967 19.967 19.000 -0.001 0.000 1.203 72 A HN 0.523 nan 8.150 nan 0.000 0.452 73 L N 2.612 123.834 121.223 -0.001 0.000 2.322 73 L HA 0.571 4.911 4.340 0.000 0.000 0.279 73 L C 1.704 178.574 176.870 -0.000 0.000 1.036 73 L CA -0.476 54.364 54.840 -0.000 0.000 0.807 73 L CB 1.514 43.573 42.059 -0.000 0.000 1.226 73 L HN 0.911 nan 8.230 nan 0.000 0.433 74 R N 1.189 121.690 120.500 0.000 0.000 2.365 74 R HA 0.255 4.595 4.340 0.000 0.000 0.223 74 R C 0.509 176.809 176.300 -0.000 0.000 0.899 74 R CA 0.089 56.189 56.100 0.000 0.000 1.059 74 R CB 0.106 30.407 30.300 0.001 0.000 1.086 74 R HN 0.661 nan 8.270 nan 0.000 0.522 75 G N 0.811 109.611 108.800 -0.000 0.000 2.544 75 G HA2 0.382 4.342 3.960 0.000 0.000 0.242 75 G HA3 0.382 4.342 3.960 0.000 0.000 0.242 75 G C -0.166 174.733 174.900 -0.000 0.000 1.247 75 G CA 0.034 45.134 45.100 -0.000 0.000 0.840 75 G HN 0.306 nan 8.290 nan 0.000 0.578 76 G N 0.000 108.800 108.800 -0.000 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 45.099 45.100 -0.001 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925