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 2p5l_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNKGQRHIKI REIITSNEIE TQDELVDMLK QDGYKVTQAT VSRDIKELHL DATA SEQUENCE VKVPTNNGSY KYSL 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 N N 2.212 120.947 118.700 0.058 0.000 3.194 2 N HA 0.261 4.999 4.740 -0.002 0.000 0.271 2 N C 0.218 175.756 175.510 0.046 0.000 1.308 2 N CA -0.346 52.736 53.050 0.054 0.000 1.042 2 N CB 1.241 39.775 38.487 0.078 0.000 1.310 2 N HN 0.289 nan 8.380 nan 0.000 0.502 3 K N 1.309 121.685 120.400 -0.039 0.000 2.015 3 K HA -0.239 4.080 4.320 -0.002 0.000 0.220 3 K C 1.994 178.431 176.600 -0.272 0.000 1.055 3 K CA 2.153 58.337 56.287 -0.172 0.000 0.951 3 K CB -0.483 31.864 32.500 -0.255 0.000 0.725 3 K HN 0.512 nan 8.250 nan 0.000 0.449 4 G N 0.197 108.869 108.800 -0.214 0.000 2.529 4 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.219 4 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.219 4 G C 1.462 176.344 174.900 -0.030 0.000 1.177 4 G CA 1.212 46.221 45.100 -0.152 0.000 0.773 4 G HN 0.511 nan 8.290 nan 0.000 0.573 5 Q N -0.517 119.302 119.800 0.032 0.000 2.084 5 Q HA -0.074 4.265 4.340 -0.002 0.000 0.202 5 Q C 2.671 178.704 176.000 0.055 0.000 0.978 5 Q CA 1.237 57.103 55.803 0.104 0.000 0.844 5 Q CB -0.114 28.744 28.738 0.201 0.000 0.898 5 Q HN 0.506 nan 8.270 nan 0.000 0.426 6 R N -0.735 119.788 120.500 0.038 0.000 2.081 6 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 6 R C 1.896 178.132 176.300 -0.107 0.000 1.131 6 R CA 1.612 57.567 56.100 -0.241 0.000 0.960 6 R CB -0.145 30.132 30.300 -0.038 0.000 0.856 6 R HN 0.495 nan 8.270 nan 0.000 0.436 7 H N -0.445 118.547 119.070 -0.131 0.000 2.387 7 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 7 H C 2.179 177.445 175.328 -0.104 0.000 1.090 7 H CA 1.397 57.379 56.048 -0.109 0.000 1.332 7 H CB 0.060 29.780 29.762 -0.070 0.000 1.386 7 H HN 0.237 nan 8.280 nan 0.000 0.516 8 I N 0.709 121.308 120.570 0.048 0.000 2.179 8 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 8 I C 2.541 178.626 176.117 -0.053 0.000 1.088 8 I CA 1.185 62.488 61.300 0.004 0.000 1.357 8 I CB -0.097 37.915 38.000 0.021 0.000 1.051 8 I HN 0.054 nan 8.210 nan 0.000 0.409 9 K N 1.348 121.666 120.400 -0.135 0.000 2.057 9 K HA -0.111 4.207 4.320 -0.002 0.000 0.207 9 K C 1.894 178.398 176.600 -0.159 0.000 1.049 9 K CA 1.430 57.608 56.287 -0.182 0.000 0.931 9 K CB -0.313 31.949 32.500 -0.396 0.000 0.714 9 K HN 0.233 nan 8.250 nan 0.000 0.440 10 I N 0.346 120.808 120.570 -0.180 0.000 2.151 10 I HA -0.377 3.791 4.170 -0.002 0.000 0.243 10 I C 2.306 178.362 176.117 -0.100 0.000 1.080 10 I CA 1.503 62.713 61.300 -0.151 0.000 1.339 10 I CB -0.254 37.638 38.000 -0.181 0.000 1.039 10 I HN 0.193 nan 8.210 nan 0.000 0.409 11 R N 0.321 120.774 120.500 -0.080 0.000 2.081 11 R HA -0.212 4.126 4.340 -0.002 0.000 0.235 11 R C 2.260 178.543 176.300 -0.029 0.000 1.131 11 R CA 1.607 57.680 56.100 -0.044 0.000 0.960 11 R CB -0.372 29.912 30.300 -0.027 0.000 0.856 11 R HN 0.458 nan 8.270 nan 0.000 0.436 12 E N 0.998 121.178 120.200 -0.033 0.000 2.077 12 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 12 E C 1.891 178.480 176.600 -0.018 0.000 0.989 12 E CA 1.175 57.563 56.400 -0.019 0.000 0.800 12 E CB -0.005 29.686 29.700 -0.016 0.000 0.746 12 E HN 0.289 nan 8.360 nan 0.000 0.452 13 I N 1.163 121.713 120.570 -0.034 0.000 2.193 13 I HA -0.225 3.943 4.170 -0.002 0.000 0.240 13 I C 2.569 178.680 176.117 -0.010 0.000 1.084 13 I CA 1.041 62.326 61.300 -0.025 0.000 1.365 13 I CB -0.343 37.630 38.000 -0.045 0.000 1.064 13 I HN 0.275 nan 8.210 nan 0.000 0.410 14 I N -2.453 118.109 120.570 -0.013 0.000 3.083 14 I HA -0.120 4.048 4.170 -0.002 0.000 0.273 14 I C 1.917 178.049 176.117 0.026 0.000 1.297 14 I CA 1.384 62.696 61.300 0.018 0.000 1.452 14 I CB -0.543 37.473 38.000 0.028 0.000 1.078 14 I HN 0.021 nan 8.210 nan 0.000 0.484 15 T N -0.510 114.051 114.554 0.011 0.000 3.015 15 T HA 0.144 4.492 4.350 -0.002 0.000 0.250 15 T C 1.728 176.435 174.700 0.011 0.000 1.057 15 T CA 1.023 63.131 62.100 0.013 0.000 1.066 15 T CB 0.107 68.979 68.868 0.007 0.000 0.959 15 T HN 0.459 nan 8.240 nan 0.000 0.488 16 S N 1.365 117.071 115.700 0.009 0.000 2.517 16 S HA 0.280 4.749 4.470 -0.002 0.000 0.214 16 S C 0.514 175.121 174.600 0.012 0.000 0.991 16 S CA -0.311 57.895 58.200 0.009 0.000 0.906 16 S CB 0.290 63.495 63.200 0.007 0.000 0.789 16 S HN 0.403 nan 8.310 nan 0.000 0.513 17 N N 1.230 119.940 118.700 0.016 0.000 2.455 17 N HA 0.212 4.951 4.740 -0.002 0.000 0.278 17 N C -1.458 174.071 175.510 0.031 0.000 1.291 17 N CA -0.548 52.515 53.050 0.021 0.000 0.780 17 N CB 1.256 39.755 38.487 0.020 0.000 1.520 17 N HN 0.035 nan 8.380 nan 0.000 0.486 18 E N 1.441 121.661 120.200 0.033 0.000 1.861 18 E HA 0.197 4.546 4.350 -0.002 0.000 0.263 18 E C -0.114 176.526 176.600 0.067 0.000 1.137 18 E CA -0.263 56.164 56.400 0.045 0.000 0.944 18 E CB 0.303 30.023 29.700 0.033 0.000 1.092 18 E HN 0.321 nan 8.360 nan 0.000 0.420 19 I N 2.555 123.181 120.570 0.094 0.000 2.363 19 I HA -0.004 4.165 4.170 -0.002 0.000 0.292 19 I C 1.550 177.797 176.117 0.216 0.000 1.075 19 I CA 0.206 61.581 61.300 0.125 0.000 1.333 19 I CB 0.700 38.762 38.000 0.103 0.000 1.415 19 I HN 0.494 nan 8.210 nan 0.000 0.502 20 E N 3.802 124.105 120.200 0.172 0.000 2.216 20 E HA -0.019 4.330 4.350 -0.002 0.000 0.192 20 E C 0.214 176.966 176.600 0.254 0.000 0.973 20 E CA 0.563 57.069 56.400 0.177 0.000 0.851 20 E CB 0.607 30.375 29.700 0.114 0.000 0.804 20 E HN 0.752 nan 8.360 nan 0.000 0.477 21 T N -3.365 111.322 114.554 0.222 0.000 2.883 21 T HA 0.249 4.597 4.350 -0.002 0.000 0.296 21 T C 0.587 175.329 174.700 0.070 0.000 1.117 21 T CA -0.786 61.438 62.100 0.207 0.000 1.006 21 T CB 1.682 70.609 68.868 0.098 0.000 1.191 21 T HN -0.112 nan 8.240 nan 0.000 0.508 22 Q N 0.048 119.846 119.800 -0.004 0.000 2.079 22 Q HA -0.105 4.233 4.340 -0.002 0.000 0.200 22 Q C 1.382 177.343 176.000 -0.065 0.000 0.974 22 Q CA 1.679 57.404 55.803 -0.130 0.000 0.840 22 Q CB -0.170 28.494 28.738 -0.123 0.000 0.898 22 Q HN 0.672 nan 8.270 nan 0.000 0.430 23 D N 0.667 121.056 120.400 -0.019 0.000 2.190 23 D HA -0.172 4.467 4.640 -0.002 0.000 0.200 23 D C 1.511 177.806 176.300 -0.008 0.000 0.992 23 D CA 1.127 55.121 54.000 -0.010 0.000 0.854 23 D CB 0.020 40.823 40.800 0.004 0.000 0.936 23 D HN 0.334 nan 8.370 nan 0.000 0.462 24 E N -0.421 119.779 120.200 0.000 0.000 2.072 24 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 24 E C 1.972 178.563 176.600 -0.015 0.000 0.982 24 E CA 0.082 56.485 56.400 0.005 0.000 0.803 24 E CB -0.010 29.707 29.700 0.029 0.000 0.755 24 E HN 0.093 nan 8.360 nan 0.000 0.453 25 L N 1.064 122.258 121.223 -0.049 0.000 1.970 25 L HA -0.201 4.137 4.340 -0.002 0.000 0.212 25 L C 2.328 179.164 176.870 -0.057 0.000 1.071 25 L CA 1.478 56.271 54.840 -0.079 0.000 0.751 25 L CB -0.919 41.043 42.059 -0.162 0.000 0.889 25 L HN -0.025 nan 8.230 nan 0.000 0.432 26 V N 0.452 120.334 119.914 -0.054 0.000 2.257 26 V HA -0.453 3.666 4.120 -0.002 0.000 0.257 26 V C 2.387 178.478 176.094 -0.005 0.000 1.077 26 V CA 2.311 64.595 62.300 -0.027 0.000 1.063 26 V CB -0.873 30.937 31.823 -0.021 0.000 0.664 26 V HN 0.524 nan 8.190 nan 0.000 0.450 27 D N -0.946 119.452 120.400 -0.003 0.000 2.084 27 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 27 D C 2.233 178.541 176.300 0.013 0.000 0.990 27 D CA 1.241 55.246 54.000 0.009 0.000 0.826 27 D CB -0.364 40.441 40.800 0.009 0.000 0.971 27 D HN 0.262 nan 8.370 nan 0.000 0.453 28 M N 0.366 119.968 119.600 0.004 0.000 2.143 28 M HA -0.145 4.334 4.480 -0.002 0.000 0.258 28 M C 2.448 178.759 176.300 0.018 0.000 1.071 28 M CA 0.993 56.297 55.300 0.006 0.000 1.088 28 M CB -0.969 31.626 32.600 -0.009 0.000 1.360 28 M HN 0.077 nan 8.290 nan 0.000 0.404 29 L N -0.880 120.349 121.223 0.010 0.000 2.093 29 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 29 L C 2.468 179.414 176.870 0.126 0.000 1.085 29 L CA 1.004 55.869 54.840 0.042 0.000 0.755 29 L CB -0.480 41.578 42.059 -0.002 0.000 0.904 29 L HN 0.184 nan 8.230 nan 0.000 0.435 30 K N 0.095 120.543 120.400 0.079 0.000 2.009 30 K HA -0.226 4.093 4.320 -0.002 0.000 0.210 30 K C 2.137 178.778 176.600 0.068 0.000 1.049 30 K CA 1.582 57.911 56.287 0.071 0.000 0.929 30 K CB -0.227 32.297 32.500 0.040 0.000 0.714 30 K HN 0.244 nan 8.250 nan 0.000 0.440 31 Q N 0.205 120.037 119.800 0.054 0.000 2.152 31 Q HA -0.180 4.159 4.340 -0.002 0.000 0.206 31 Q C 0.893 176.931 176.000 0.063 0.000 0.985 31 Q CA 1.476 57.307 55.803 0.046 0.000 0.863 31 Q CB -0.052 28.708 28.738 0.035 0.000 0.904 31 Q HN 0.313 nan 8.270 nan 0.000 0.422 32 D N -1.871 118.592 120.400 0.105 0.000 2.319 32 D HA 0.086 4.724 4.640 -0.002 0.000 0.230 32 D C 0.875 177.295 176.300 0.199 0.000 1.094 32 D CA 0.824 54.914 54.000 0.150 0.000 0.856 32 D CB 0.873 41.770 40.800 0.161 0.000 0.915 32 D HN 0.454 nan 8.370 nan 0.000 0.517 33 G N 0.371 109.239 108.800 0.113 0.000 2.238 33 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 33 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 33 G C -0.087 174.742 174.900 -0.117 0.000 0.996 33 G CA -0.566 44.506 45.100 -0.047 0.000 0.632 33 G HN 0.264 nan 8.290 nan 0.000 0.503 34 Y N 2.178 122.477 120.300 -0.002 0.000 2.454 34 Y HA 0.552 5.101 4.550 -0.002 0.000 0.345 34 Y C 0.835 176.733 175.900 -0.004 0.000 0.970 34 Y CA -0.502 57.596 58.100 -0.003 0.000 1.204 34 Y CB 0.980 39.440 38.460 -0.000 0.000 1.122 34 Y HN -0.035 nan 8.280 nan 0.000 0.514 35 K N 4.251 124.705 120.400 0.089 0.000 2.284 35 K HA 0.473 4.791 4.320 -0.002 0.000 0.287 35 K C -0.639 176.001 176.600 0.067 0.000 1.081 35 K CA -0.386 55.938 56.287 0.062 0.000 0.910 35 K CB 0.487 33.001 32.500 0.024 0.000 1.088 35 K HN 0.521 nan 8.250 nan 0.000 0.478 36 V N -0.629 119.321 119.914 0.060 0.000 3.159 36 V HA 0.572 4.691 4.120 -0.002 0.000 0.308 36 V C -0.160 175.946 176.094 0.020 0.000 1.190 36 V CA -1.069 61.257 62.300 0.042 0.000 1.037 36 V CB 1.673 33.525 31.823 0.048 0.000 1.060 36 V HN 0.742 nan 8.190 nan 0.000 0.437 37 T N -1.543 113.017 114.554 0.011 0.000 2.948 37 T HA 0.359 4.708 4.350 -0.002 0.000 0.285 37 T C 0.845 175.539 174.700 -0.009 0.000 1.019 37 T CA 0.148 62.249 62.100 0.002 0.000 1.013 37 T CB 1.768 70.638 68.868 0.002 0.000 1.117 37 T HN 0.955 nan 8.240 nan 0.000 0.533 38 Q N 0.746 120.538 119.800 -0.013 0.000 2.029 38 Q HA -0.247 4.092 4.340 -0.002 0.000 0.209 38 Q C 2.365 178.349 176.000 -0.026 0.000 0.999 38 Q CA 2.640 58.429 55.803 -0.024 0.000 0.857 38 Q CB -1.153 27.575 28.738 -0.018 0.000 0.926 38 Q HN 0.934 nan 8.270 nan 0.000 0.415 39 A N 0.191 123.002 122.820 -0.015 0.000 1.896 39 A HA -0.272 4.047 4.320 -0.002 0.000 0.220 39 A C 2.371 179.946 177.584 -0.014 0.000 1.206 39 A CA 2.715 54.745 52.037 -0.012 0.000 0.647 39 A CB -1.411 17.586 19.000 -0.005 0.000 0.828 39 A HN 0.581 nan 8.150 nan 0.000 0.455 40 T N -0.756 113.793 114.554 -0.008 0.000 2.720 40 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 40 T C 1.837 176.526 174.700 -0.018 0.000 1.037 40 T CA 1.589 63.689 62.100 -0.001 0.000 1.144 40 T CB -0.404 68.471 68.868 0.011 0.000 0.864 40 T HN 0.163 nan 8.240 nan 0.000 0.444 41 V N 1.090 120.979 119.914 -0.041 0.000 2.427 41 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 41 V C 2.656 178.683 176.094 -0.111 0.000 1.051 41 V CA 1.896 64.144 62.300 -0.087 0.000 1.048 41 V CB -0.653 31.104 31.823 -0.109 0.000 0.666 41 V HN 0.529 nan 8.190 nan 0.000 0.456 42 S N -0.004 115.650 115.700 -0.078 0.000 2.359 42 S HA -0.261 4.207 4.470 -0.002 0.000 0.224 42 S C 2.174 176.742 174.600 -0.054 0.000 1.035 42 S CA 1.868 60.031 58.200 -0.063 0.000 1.018 42 S CB -0.240 62.943 63.200 -0.029 0.000 0.876 42 S HN 0.604 nan 8.310 nan 0.000 0.448 43 R N 0.647 121.126 120.500 -0.035 0.000 2.081 43 R HA -0.049 4.289 4.340 -0.002 0.000 0.235 43 R C 2.100 178.374 176.300 -0.044 0.000 1.131 43 R CA 1.637 57.725 56.100 -0.021 0.000 0.960 43 R CB -0.440 29.863 30.300 0.005 0.000 0.856 43 R HN 0.466 nan 8.270 nan 0.000 0.436 44 D N 0.766 121.129 120.400 -0.062 0.000 2.097 44 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 44 D C 1.948 178.078 176.300 -0.283 0.000 0.989 44 D CA 1.185 55.080 54.000 -0.175 0.000 0.827 44 D CB -0.183 40.509 40.800 -0.179 0.000 0.966 44 D HN 0.182 nan 8.370 nan 0.000 0.456 45 I N 0.982 121.428 120.570 -0.206 0.000 2.163 45 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 45 I C 2.520 178.562 176.117 -0.124 0.000 1.085 45 I CA 1.162 62.358 61.300 -0.174 0.000 1.347 45 I CB -0.170 37.738 38.000 -0.155 0.000 1.044 45 I HN -0.031 nan 8.210 nan 0.000 0.408 46 K N 1.071 121.419 120.400 -0.087 0.000 2.074 46 K HA -0.248 4.070 4.320 -0.002 0.000 0.209 46 K C 1.927 178.425 176.600 -0.171 0.000 1.048 46 K CA 1.903 58.155 56.287 -0.059 0.000 0.926 46 K CB -0.044 32.443 32.500 -0.021 0.000 0.713 46 K HN 0.383 nan 8.250 nan 0.000 0.444 47 E N 0.387 120.457 120.200 -0.217 0.000 2.106 47 E HA -0.135 4.213 4.350 -0.002 0.000 0.192 47 E C 1.967 178.217 176.600 -0.583 0.000 0.984 47 E CA 0.905 57.122 56.400 -0.305 0.000 0.806 47 E CB 0.012 29.668 29.700 -0.074 0.000 0.750 47 E HN 0.325 nan 8.360 nan 0.000 0.458 48 L N 0.156 121.104 121.223 -0.458 0.000 2.395 48 L HA -0.035 4.304 4.340 -0.002 0.000 0.218 48 L C 0.162 176.888 176.870 -0.240 0.000 1.130 48 L CA 0.380 55.005 54.840 -0.359 0.000 0.826 48 L CB -0.456 41.428 42.059 -0.293 0.000 0.941 48 L HN 0.327 nan 8.230 nan 0.000 0.451 49 H N -1.852 117.202 119.070 -0.028 0.000 2.992 49 H HA -0.114 4.441 4.556 -0.002 0.000 0.266 49 H C 0.471 175.809 175.328 0.016 0.000 1.200 49 H CA 0.271 56.319 56.048 0.000 0.000 1.135 49 H CB -2.221 27.542 29.762 0.003 0.000 1.282 49 H HN 0.245 nan 8.280 nan 0.000 0.351 50 L N 0.650 121.928 121.223 0.091 0.000 2.482 50 L HA 0.239 4.578 4.340 -0.002 0.000 0.273 50 L C 1.338 178.299 176.870 0.152 0.000 1.228 50 L CA 0.364 55.280 54.840 0.126 0.000 0.827 50 L CB 0.569 42.715 42.059 0.144 0.000 1.099 50 L HN 0.113 nan 8.230 nan 0.000 0.494 51 V N -0.633 119.355 119.914 0.123 0.000 3.007 51 V HA 0.480 4.598 4.120 -0.002 0.000 0.311 51 V C -0.634 175.416 176.094 -0.073 0.000 1.120 51 V CA -1.162 61.165 62.300 0.045 0.000 0.980 51 V CB 1.855 33.696 31.823 0.029 0.000 1.033 51 V HN 0.701 nan 8.190 nan 0.000 0.429 52 K N 2.824 123.093 120.400 -0.219 0.000 2.268 52 K HA 0.657 4.976 4.320 -0.002 0.000 0.276 52 K C -0.521 176.048 176.600 -0.051 0.000 1.080 52 K CA -0.469 55.585 56.287 -0.388 0.000 0.910 52 K CB 1.128 33.279 32.500 -0.581 0.000 1.163 52 K HN 1.061 nan 8.250 nan 0.000 0.465 53 V N 2.125 122.035 119.914 -0.006 0.000 2.630 53 V HA 0.666 4.785 4.120 -0.002 0.000 0.305 53 V C -2.417 173.647 176.094 -0.050 0.000 1.046 53 V CA -2.641 59.675 62.300 0.027 0.000 0.934 53 V CB 1.158 32.971 31.823 -0.017 0.000 1.003 53 V HN 0.666 nan 8.190 nan 0.000 0.451 54 P HA 0.233 nan 4.420 nan 0.000 0.270 54 P C -0.199 176.930 177.300 -0.286 0.000 1.223 54 P CA 0.375 63.129 63.100 -0.577 0.000 0.785 54 P CB 0.666 32.062 31.700 -0.506 0.000 0.923 55 T N -2.544 111.846 114.554 -0.272 0.000 2.887 55 T HA 0.239 4.588 4.350 -0.002 0.000 0.288 55 T C 0.762 175.382 174.700 -0.133 0.000 1.021 55 T CA -0.916 61.096 62.100 -0.146 0.000 1.000 55 T CB 0.566 69.376 68.868 -0.096 0.000 1.034 55 T HN 0.322 nan 8.240 nan 0.000 0.467 56 N N 1.801 120.448 118.700 -0.088 0.000 2.719 56 N HA -0.087 4.651 4.740 -0.002 0.000 0.207 56 N C 0.706 176.179 175.510 -0.063 0.000 1.551 56 N CA 0.338 53.345 53.050 -0.071 0.000 0.914 56 N CB -0.328 38.129 38.487 -0.049 0.000 1.215 56 N HN 0.835 nan 8.380 nan 0.000 0.480 57 N N -1.707 116.946 118.700 -0.077 0.000 1.921 57 N HA -0.001 4.738 4.740 -0.002 0.000 0.237 57 N C 0.949 176.424 175.510 -0.060 0.000 1.352 57 N CA 0.879 53.895 53.050 -0.056 0.000 0.805 57 N CB 0.713 39.174 38.487 -0.044 0.000 1.159 57 N HN 0.184 nan 8.380 nan 0.000 0.473 58 G N 1.078 109.819 108.800 -0.098 0.000 3.330 58 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.197 58 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.197 58 G C 0.091 174.923 174.900 -0.113 0.000 1.284 58 G CA 0.331 45.378 45.100 -0.088 0.000 0.921 58 G HN 0.616 nan 8.290 nan 0.000 0.466 59 S N 0.038 115.700 115.700 -0.063 0.000 2.632 59 S HA 0.775 5.243 4.470 -0.002 0.000 0.267 59 S C -0.057 174.488 174.600 -0.093 0.000 1.193 59 S CA -0.185 58.032 58.200 0.029 0.000 1.003 59 S CB 1.010 64.249 63.200 0.065 0.000 1.073 59 S HN 0.532 nan 8.310 nan 0.000 0.553 60 Y N 0.287 120.564 120.300 -0.038 0.000 2.650 60 Y HA 0.704 5.253 4.550 -0.002 0.000 0.331 60 Y C 0.145 176.007 175.900 -0.062 0.000 1.082 60 Y CA -0.953 57.106 58.100 -0.068 0.000 1.171 60 Y CB 1.694 40.089 38.460 -0.108 0.000 1.326 60 Y HN 0.894 nan 8.280 nan 0.000 0.513 61 K N -0.498 119.946 120.400 0.073 0.000 2.562 61 K HA 0.449 4.768 4.320 -0.002 0.000 0.267 61 K C -2.208 174.373 176.600 -0.030 0.000 0.938 61 K CA -0.947 55.368 56.287 0.046 0.000 0.840 61 K CB 1.187 33.717 32.500 0.050 0.000 1.390 61 K HN 0.513 nan 8.250 nan 0.000 0.428 62 Y N 0.956 121.281 120.300 0.041 0.000 2.359 62 Y HA 0.275 4.824 4.550 -0.002 0.000 0.330 62 Y C 0.677 176.585 175.900 0.014 0.000 1.143 62 Y CA 0.788 58.903 58.100 0.024 0.000 1.318 62 Y CB 1.613 40.073 38.460 0.001 0.000 1.234 62 Y HN 0.693 nan 8.280 nan 0.000 0.522 63 S N 3.629 119.407 115.700 0.131 0.000 2.549 63 S HA 0.545 5.014 4.470 -0.002 0.000 0.280 63 S C -0.947 173.698 174.600 0.074 0.000 1.109 63 S CA -0.936 57.310 58.200 0.077 0.000 0.905 63 S CB 0.554 63.776 63.200 0.037 0.000 1.081 63 S HN 0.432 nan 8.310 nan 0.000 0.477 64 L N 0.000 121.255 121.223 0.053 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 64 L CA 0.000 54.869 54.840 0.048 0.000 0.813 64 L CB 0.000 42.079 42.059 0.034 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502