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_G DATA FIRST_RESID 2 DATA SEQUENCE NKGQRHIKIR EIITSNEIET QDELVDMLKQ DGYKVTQATV SRDIKELHLV DATA SEQUENCE KVPTNNGSYK YSL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.536 175.510 0.043 0.000 1.280 2 N CA 0.000 53.078 53.050 0.046 0.000 0.885 2 N CB 0.000 38.537 38.487 0.083 0.000 1.341 3 K N 0.638 121.016 120.400 -0.036 0.000 2.026 3 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 3 K C 1.805 178.251 176.600 -0.256 0.000 1.048 3 K CA 2.171 58.376 56.287 -0.136 0.000 0.929 3 K CB -0.594 31.779 32.500 -0.212 0.000 0.713 3 K HN 0.110 nan 8.250 nan 0.000 0.439 4 G N 0.857 109.522 108.800 -0.225 0.000 2.553 4 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 4 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 4 G C 1.449 176.310 174.900 -0.064 0.000 1.195 4 G CA 1.146 46.137 45.100 -0.181 0.000 0.779 4 G HN 0.481 nan 8.290 nan 0.000 0.577 5 Q N -0.471 119.333 119.800 0.007 0.000 2.112 5 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 5 Q C 2.673 178.645 176.000 -0.047 0.000 0.987 5 Q CA 1.474 57.323 55.803 0.078 0.000 0.858 5 Q CB -0.194 28.675 28.738 0.218 0.000 0.905 5 Q HN 0.509 nan 8.270 nan 0.000 0.420 6 R N -0.303 120.123 120.500 -0.125 0.000 2.096 6 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 6 R C 1.903 178.083 176.300 -0.199 0.000 1.127 6 R CA 1.388 57.202 56.100 -0.475 0.000 0.968 6 R CB -0.046 30.141 30.300 -0.189 0.000 0.861 6 R HN 0.477 nan 8.270 nan 0.000 0.440 7 H N -0.251 118.706 119.070 -0.188 0.000 2.333 7 H HA -0.059 4.497 4.556 0.000 0.000 0.302 7 H C 2.240 177.499 175.328 -0.115 0.000 1.075 7 H CA 1.412 57.383 56.048 -0.128 0.000 1.348 7 H CB 0.009 29.730 29.762 -0.068 0.000 1.393 7 H HN 0.191 nan 8.280 nan 0.000 0.509 8 I N 0.959 121.558 120.570 0.049 0.000 2.381 8 I HA -0.289 3.881 4.170 -0.000 0.000 0.255 8 I C 2.378 178.476 176.117 -0.032 0.000 1.140 8 I CA 1.311 62.618 61.300 0.011 0.000 1.404 8 I CB -0.102 37.910 38.000 0.020 0.000 1.075 8 I HN 0.132 nan 8.210 nan 0.000 0.433 9 K N 1.185 121.516 120.400 -0.115 0.000 2.166 9 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 9 K C 1.829 178.351 176.600 -0.130 0.000 1.052 9 K CA 0.794 56.994 56.287 -0.145 0.000 0.969 9 K CB -0.081 32.223 32.500 -0.326 0.000 0.761 9 K HN 0.120 nan 8.250 nan 0.000 0.459 10 I N 0.826 121.300 120.570 -0.161 0.000 2.127 10 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 10 I C 2.245 178.312 176.117 -0.083 0.000 1.075 10 I CA 1.390 62.608 61.300 -0.137 0.000 1.334 10 I CB -0.194 37.692 38.000 -0.190 0.000 1.040 10 I HN 0.150 nan 8.210 nan 0.000 0.405 11 R N 0.309 120.769 120.500 -0.066 0.000 2.133 11 R HA -0.293 4.047 4.340 -0.000 0.000 0.245 11 R C 2.252 178.542 176.300 -0.017 0.000 1.137 11 R CA 2.228 58.310 56.100 -0.030 0.000 0.947 11 R CB -0.582 29.712 30.300 -0.010 0.000 0.865 11 R HN 0.432 nan 8.270 nan 0.000 0.437 12 E N 0.266 120.455 120.200 -0.018 0.000 2.160 12 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 12 E C 1.955 178.554 176.600 -0.002 0.000 0.991 12 E CA 1.034 57.432 56.400 -0.004 0.000 0.810 12 E CB 0.024 29.725 29.700 0.003 0.000 0.742 12 E HN 0.331 nan 8.360 nan 0.000 0.466 13 I N 0.863 121.425 120.570 -0.013 0.000 2.193 13 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 13 I C 2.490 178.611 176.117 0.007 0.000 1.084 13 I CA 0.884 62.182 61.300 -0.004 0.000 1.365 13 I CB -0.433 37.557 38.000 -0.017 0.000 1.064 13 I HN 0.224 nan 8.210 nan 0.000 0.410 14 I N -1.342 119.231 120.570 0.006 0.000 2.335 14 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 14 I C 2.285 178.420 176.117 0.031 0.000 1.129 14 I CA 1.591 62.909 61.300 0.031 0.000 1.402 14 I CB -0.998 37.027 38.000 0.042 0.000 1.069 14 I HN 0.089 nan 8.210 nan 0.000 0.424 15 T N 0.940 115.506 114.554 0.020 0.000 2.904 15 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 15 T C 1.779 176.489 174.700 0.017 0.000 1.059 15 T CA 1.736 63.847 62.100 0.018 0.000 1.137 15 T CB -0.182 68.694 68.868 0.013 0.000 0.879 15 T HN 0.716 nan 8.240 nan 0.000 0.467 16 S N 0.026 115.736 115.700 0.017 0.000 2.578 16 S HA 0.310 4.780 4.470 -0.000 0.000 0.231 16 S C 0.330 174.941 174.600 0.018 0.000 0.994 16 S CA -0.731 57.479 58.200 0.016 0.000 0.956 16 S CB 0.334 63.543 63.200 0.015 0.000 0.870 16 S HN 0.272 nan 8.310 nan 0.000 0.494 17 N N 1.169 119.883 118.700 0.023 0.000 2.525 17 N HA 0.243 4.983 4.740 -0.000 0.000 0.270 17 N C -1.603 173.929 175.510 0.036 0.000 1.321 17 N CA -0.513 52.553 53.050 0.027 0.000 0.797 17 N CB 1.650 40.153 38.487 0.027 0.000 1.529 17 N HN 0.221 nan 8.380 nan 0.000 0.491 18 E N 1.553 121.775 120.200 0.038 0.000 1.998 18 E HA 0.253 4.603 4.350 -0.000 0.000 0.257 18 E C -0.282 176.359 176.600 0.070 0.000 1.038 18 E CA -0.439 55.990 56.400 0.048 0.000 0.869 18 E CB 0.662 30.382 29.700 0.033 0.000 1.135 18 E HN 0.308 nan 8.360 nan 0.000 0.430 19 I N 2.699 123.328 120.570 0.099 0.000 2.308 19 I HA 0.018 4.188 4.170 -0.000 0.000 0.293 19 I C 1.394 177.643 176.117 0.221 0.000 1.078 19 I CA 0.269 61.650 61.300 0.135 0.000 1.292 19 I CB 0.574 38.648 38.000 0.123 0.000 1.423 19 I HN 0.536 nan 8.210 nan 0.000 0.493 20 E N 3.745 124.046 120.200 0.168 0.000 2.364 20 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 20 E C 0.219 176.942 176.600 0.206 0.000 0.990 20 E CA 0.398 56.890 56.400 0.154 0.000 0.886 20 E CB 0.612 30.376 29.700 0.107 0.000 0.866 20 E HN 0.735 nan 8.360 nan 0.000 0.493 21 T N -3.297 111.386 114.554 0.216 0.000 2.896 21 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 21 T C 0.588 175.357 174.700 0.115 0.000 1.108 21 T CA -0.801 61.418 62.100 0.198 0.000 1.004 21 T CB 1.666 70.589 68.868 0.092 0.000 1.159 21 T HN -0.089 nan 8.240 nan 0.000 0.499 22 Q N 0.142 119.967 119.800 0.041 0.000 2.167 22 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 22 Q C 1.230 177.199 176.000 -0.051 0.000 0.970 22 Q CA 1.241 56.984 55.803 -0.100 0.000 0.855 22 Q CB -0.095 28.570 28.738 -0.122 0.000 0.911 22 Q HN 0.654 nan 8.270 nan 0.000 0.438 23 D N 1.167 121.562 120.400 -0.009 0.000 2.149 23 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 23 D C 1.549 177.850 176.300 0.002 0.000 0.990 23 D CA 1.058 55.057 54.000 -0.003 0.000 0.839 23 D CB 0.050 40.855 40.800 0.008 0.000 0.948 23 D HN 0.320 nan 8.370 nan 0.000 0.460 24 E N -0.148 120.060 120.200 0.015 0.000 2.051 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 24 E C 1.979 178.580 176.600 0.002 0.000 0.991 24 E CA 0.329 56.740 56.400 0.019 0.000 0.799 24 E CB -0.037 29.688 29.700 0.041 0.000 0.748 24 E HN 0.068 nan 8.360 nan 0.000 0.449 25 L N 0.520 121.728 121.223 -0.025 0.000 2.131 25 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 25 L C 2.086 178.933 176.870 -0.039 0.000 1.092 25 L CA 1.306 56.114 54.840 -0.054 0.000 0.759 25 L CB -0.400 41.581 42.059 -0.130 0.000 0.903 25 L HN -0.011 nan 8.230 nan 0.000 0.435 26 V N -0.360 119.535 119.914 -0.032 0.000 2.237 26 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 26 V C 2.270 178.368 176.094 0.008 0.000 1.046 26 V CA 1.976 64.269 62.300 -0.011 0.000 1.007 26 V CB -0.778 31.039 31.823 -0.010 0.000 0.638 26 V HN 0.371 nan 8.190 nan 0.000 0.445 27 D N -0.538 119.867 120.400 0.008 0.000 2.190 27 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 27 D C 2.100 178.413 176.300 0.021 0.000 0.992 27 D CA 1.257 55.267 54.000 0.015 0.000 0.854 27 D CB -0.146 40.662 40.800 0.015 0.000 0.936 27 D HN 0.256 nan 8.370 nan 0.000 0.462 28 M N -0.228 119.383 119.600 0.018 0.000 2.160 28 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 28 M C 2.426 178.751 176.300 0.043 0.000 1.073 28 M CA 0.623 55.937 55.300 0.025 0.000 1.142 28 M CB -0.837 31.771 32.600 0.014 0.000 1.358 28 M HN 0.035 nan 8.290 nan 0.000 0.422 29 L N -0.032 121.215 121.223 0.040 0.000 2.083 29 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 29 L C 2.435 179.388 176.870 0.138 0.000 1.083 29 L CA 1.182 56.076 54.840 0.089 0.000 0.752 29 L CB -0.530 41.562 42.059 0.055 0.000 0.899 29 L HN 0.319 nan 8.230 nan 0.000 0.433 30 K N -0.328 120.122 120.400 0.083 0.000 2.097 30 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 30 K C 2.020 178.651 176.600 0.052 0.000 1.050 30 K CA 1.126 57.452 56.287 0.065 0.000 0.938 30 K CB -0.149 32.374 32.500 0.039 0.000 0.718 30 K HN 0.457 nan 8.250 nan 0.000 0.442 31 Q N 0.498 120.328 119.800 0.050 0.000 2.230 31 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 31 Q C 0.695 176.725 176.000 0.050 0.000 0.963 31 Q CA 0.819 56.645 55.803 0.039 0.000 0.866 31 Q CB 0.227 28.984 28.738 0.033 0.000 0.931 31 Q HN 0.251 nan 8.270 nan 0.000 0.452 32 D N -1.249 119.204 120.400 0.089 0.000 2.342 32 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 32 D C 0.733 177.107 176.300 0.124 0.000 1.101 32 D CA 0.527 54.600 54.000 0.121 0.000 0.837 32 D CB 0.933 41.831 40.800 0.164 0.000 0.938 32 D HN 0.371 nan 8.370 nan 0.000 0.508 33 G N 0.615 109.445 108.800 0.050 0.000 2.175 33 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 33 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 33 G C -0.168 174.605 174.900 -0.212 0.000 0.982 33 G CA -0.394 44.648 45.100 -0.098 0.000 0.641 33 G HN 0.295 nan 8.290 nan 0.000 0.527 34 Y N 1.037 121.340 120.300 0.004 0.000 2.385 34 Y HA 0.573 5.123 4.550 0.000 0.000 0.341 34 Y C 0.719 176.620 175.900 0.002 0.000 0.965 34 Y CA -0.698 57.405 58.100 0.005 0.000 1.180 34 Y CB 1.274 39.740 38.460 0.009 0.000 1.139 34 Y HN -0.005 nan 8.280 nan 0.000 0.502 35 K N 4.097 124.557 120.400 0.099 0.000 2.267 35 K HA 0.564 4.884 4.320 -0.000 0.000 0.282 35 K C -0.654 175.988 176.600 0.070 0.000 1.078 35 K CA -0.444 55.882 56.287 0.064 0.000 0.903 35 K CB 0.744 33.260 32.500 0.027 0.000 1.111 35 K HN 0.527 nan 8.250 nan 0.000 0.475 36 V N -0.931 119.018 119.914 0.059 0.000 3.181 36 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 36 V C -0.464 175.642 176.094 0.020 0.000 1.310 36 V CA -1.022 61.303 62.300 0.040 0.000 1.067 36 V CB 1.776 33.625 31.823 0.043 0.000 1.081 36 V HN 0.743 nan 8.190 nan 0.000 0.453 37 T N -2.340 112.220 114.554 0.009 0.000 2.942 37 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 37 T C 0.731 175.424 174.700 -0.012 0.000 1.044 37 T CA 0.054 62.154 62.100 0.000 0.000 1.023 37 T CB 1.819 70.688 68.868 0.001 0.000 1.123 37 T HN 0.968 nan 8.240 nan 0.000 0.512 38 Q N 0.688 120.479 119.800 -0.016 0.000 2.156 38 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 38 Q C 2.252 178.232 176.000 -0.033 0.000 0.995 38 Q CA 2.639 58.425 55.803 -0.027 0.000 0.877 38 Q CB -1.052 27.674 28.738 -0.019 0.000 0.920 38 Q HN 0.922 nan 8.270 nan 0.000 0.416 39 A N -0.144 122.664 122.820 -0.021 0.000 1.892 39 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 39 A C 2.347 179.916 177.584 -0.025 0.000 1.188 39 A CA 2.291 54.316 52.037 -0.021 0.000 0.631 39 A CB -1.114 17.879 19.000 -0.012 0.000 0.822 39 A HN 0.526 nan 8.150 nan 0.000 0.447 40 T N -0.588 113.956 114.554 -0.018 0.000 2.777 40 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 40 T C 1.879 176.558 174.700 -0.035 0.000 1.040 40 T CA 1.415 63.508 62.100 -0.011 0.000 1.141 40 T CB -0.354 68.518 68.868 0.007 0.000 0.868 40 T HN 0.151 nan 8.240 nan 0.000 0.444 41 V N 1.414 121.293 119.914 -0.058 0.000 2.332 41 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 41 V C 2.707 178.712 176.094 -0.147 0.000 1.055 41 V CA 2.094 64.327 62.300 -0.111 0.000 1.038 41 V CB -0.860 30.891 31.823 -0.120 0.000 0.651 41 V HN 0.556 nan 8.190 nan 0.000 0.450 42 S N 0.081 115.714 115.700 -0.112 0.000 2.359 42 S HA -0.271 4.199 4.470 -0.000 0.000 0.224 42 S C 2.161 176.704 174.600 -0.095 0.000 1.035 42 S CA 1.963 60.100 58.200 -0.105 0.000 1.018 42 S CB -0.280 62.883 63.200 -0.060 0.000 0.876 42 S HN 0.632 nan 8.310 nan 0.000 0.448 43 R N 0.734 121.194 120.500 -0.066 0.000 2.075 43 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 43 R C 2.087 178.349 176.300 -0.062 0.000 1.126 43 R CA 1.530 57.601 56.100 -0.048 0.000 0.963 43 R CB -0.604 29.688 30.300 -0.014 0.000 0.858 43 R HN 0.463 nan 8.270 nan 0.000 0.435 44 D N 1.161 121.512 120.400 -0.083 0.000 2.092 44 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 44 D C 2.014 178.120 176.300 -0.323 0.000 0.994 44 D CA 1.232 55.096 54.000 -0.226 0.000 0.828 44 D CB -0.267 40.367 40.800 -0.276 0.000 0.963 44 D HN 0.187 nan 8.370 nan 0.000 0.450 45 I N 0.859 121.272 120.570 -0.261 0.000 2.194 45 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 45 I C 2.521 178.541 176.117 -0.161 0.000 1.093 45 I CA 1.173 62.332 61.300 -0.235 0.000 1.355 45 I CB -0.285 37.541 38.000 -0.291 0.000 1.046 45 I HN 0.019 nan 8.210 nan 0.000 0.413 46 K N 1.328 121.640 120.400 -0.147 0.000 2.026 46 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 46 K C 1.931 178.369 176.600 -0.271 0.000 1.048 46 K CA 1.618 57.806 56.287 -0.165 0.000 0.929 46 K CB -0.025 32.402 32.500 -0.122 0.000 0.713 46 K HN 0.335 nan 8.250 nan 0.000 0.439 47 E N 0.474 120.565 120.200 -0.182 0.000 2.150 47 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 47 E C 1.872 178.432 176.600 -0.066 0.000 0.985 47 E CA 0.810 57.140 56.400 -0.117 0.000 0.814 47 E CB 0.027 29.775 29.700 0.080 0.000 0.752 47 E HN 0.351 nan 8.360 nan 0.000 0.466 48 L N -0.175 120.978 121.223 -0.116 0.000 2.552 48 L HA -0.015 4.325 4.340 -0.000 0.000 0.227 48 L C -0.003 176.939 176.870 0.121 0.000 1.146 48 L CA 0.418 55.245 54.840 -0.022 0.000 0.858 48 L CB -0.408 41.556 42.059 -0.157 0.000 0.969 48 L HN 0.305 nan 8.230 nan 0.000 0.451 49 H N -1.804 117.256 119.070 -0.017 0.000 2.899 49 H HA -0.151 4.404 4.556 -0.000 0.000 0.282 49 H C 0.336 175.677 175.328 0.022 0.000 1.198 49 H CA 0.137 56.189 56.048 0.007 0.000 1.140 49 H CB -1.927 27.842 29.762 0.011 0.000 1.317 49 H HN 0.199 nan 8.280 nan 0.000 0.375 50 L N -0.028 121.255 121.223 0.100 0.000 2.473 50 L HA 0.304 4.644 4.340 -0.000 0.000 0.265 50 L C 1.074 178.032 176.870 0.147 0.000 1.243 50 L CA 0.346 55.265 54.840 0.132 0.000 0.822 50 L CB 0.366 42.526 42.059 0.168 0.000 1.101 50 L HN 0.163 nan 8.230 nan 0.000 0.507 51 V N -0.340 119.651 119.914 0.128 0.000 3.007 51 V HA 0.465 4.585 4.120 -0.000 0.000 0.311 51 V C -0.729 175.341 176.094 -0.039 0.000 1.120 51 V CA -1.039 61.297 62.300 0.062 0.000 0.980 51 V CB 1.957 33.804 31.823 0.040 0.000 1.033 51 V HN 0.744 nan 8.190 nan 0.000 0.429 52 K N 3.487 123.778 120.400 -0.182 0.000 2.264 52 K HA 0.687 5.007 4.320 -0.000 0.000 0.277 52 K C -0.626 175.933 176.600 -0.069 0.000 1.067 52 K CA -0.415 55.642 56.287 -0.383 0.000 0.900 52 K CB 1.273 33.370 32.500 -0.672 0.000 1.124 52 K HN 1.152 nan 8.250 nan 0.000 0.469 53 V N 1.832 121.759 119.914 0.022 0.000 2.815 53 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 53 V C -2.745 173.387 176.094 0.064 0.000 1.064 53 V CA -2.987 59.366 62.300 0.088 0.000 0.952 53 V CB 1.396 33.227 31.823 0.014 0.000 1.020 53 V HN 0.624 nan 8.190 nan 0.000 0.439 54 P HA 0.261 nan 4.420 nan 0.000 0.268 54 P C 0.478 177.625 177.300 -0.254 0.000 1.204 54 P CA 0.353 63.154 63.100 -0.499 0.000 0.768 54 P CB 0.843 32.304 31.700 -0.399 0.000 0.842 55 T N -0.404 113.997 114.554 -0.255 0.000 3.535 55 T HA 0.118 4.468 4.350 -0.000 0.000 0.223 55 T C 1.059 175.683 174.700 -0.128 0.000 0.933 55 T CA 0.671 62.691 62.100 -0.133 0.000 1.445 55 T CB -0.331 68.489 68.868 -0.079 0.000 1.286 55 T HN 0.288 nan 8.240 nan 0.000 0.436 56 N N 0.669 119.297 118.700 -0.121 0.000 3.013 56 N HA 0.135 4.875 4.740 -0.000 0.000 0.250 56 N C -0.416 175.042 175.510 -0.087 0.000 0.997 56 N CA 0.096 53.093 53.050 -0.088 0.000 1.052 56 N CB 0.510 38.964 38.487 -0.055 0.000 1.663 56 N HN 0.241 nan 8.380 nan 0.000 0.641 57 N N 0.920 119.574 118.700 -0.076 0.000 2.908 57 N HA 0.273 5.013 4.740 -0.000 0.000 0.316 57 N C 0.083 175.555 175.510 -0.063 0.000 1.619 57 N CA 0.416 53.432 53.050 -0.057 0.000 1.045 57 N CB 0.853 39.320 38.487 -0.034 0.000 1.357 57 N HN 0.515 nan 8.380 nan 0.000 0.501 58 G N 0.669 109.406 108.800 -0.105 0.000 2.155 58 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 58 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 58 G C 0.214 175.035 174.900 -0.133 0.000 0.983 58 G CA 0.723 45.756 45.100 -0.112 0.000 0.676 58 G HN 0.517 nan 8.290 nan 0.000 0.528 59 S N -1.058 114.545 115.700 -0.162 0.000 2.704 59 S HA 0.894 5.364 4.470 -0.000 0.000 0.305 59 S C -0.586 173.877 174.600 -0.229 0.000 1.107 59 S CA -0.962 57.194 58.200 -0.073 0.000 0.993 59 S CB 1.993 65.198 63.200 0.009 0.000 1.110 59 S HN 0.376 nan 8.310 nan 0.000 0.534 60 Y N 0.195 120.467 120.300 -0.047 0.000 2.633 60 Y HA 0.726 5.276 4.550 -0.000 0.000 0.339 60 Y C 0.079 175.935 175.900 -0.074 0.000 1.045 60 Y CA -0.962 57.091 58.100 -0.079 0.000 1.098 60 Y CB 1.854 40.239 38.460 -0.125 0.000 1.296 60 Y HN 0.913 nan 8.280 nan 0.000 0.494 61 K N -0.556 119.885 120.400 0.069 0.000 2.556 61 K HA 0.492 4.812 4.320 -0.000 0.000 0.274 61 K C -2.183 174.388 176.600 -0.047 0.000 0.966 61 K CA -0.979 55.329 56.287 0.036 0.000 0.865 61 K CB 1.335 33.870 32.500 0.059 0.000 1.444 61 K HN 0.524 nan 8.250 nan 0.000 0.433 62 Y N 0.735 121.059 120.300 0.039 0.000 2.359 62 Y HA 0.298 4.848 4.550 0.000 0.000 0.330 62 Y C 0.630 176.539 175.900 0.016 0.000 1.143 62 Y CA 0.692 58.804 58.100 0.020 0.000 1.318 62 Y CB 1.694 40.152 38.460 -0.003 0.000 1.234 62 Y HN 0.663 nan 8.280 nan 0.000 0.522 63 S N 3.393 119.176 115.700 0.139 0.000 2.570 63 S HA 0.594 5.064 4.470 -0.000 0.000 0.286 63 S C -1.072 173.576 174.600 0.080 0.000 1.099 63 S CA -0.806 57.445 58.200 0.085 0.000 0.913 63 S CB 0.645 63.873 63.200 0.047 0.000 1.085 63 S HN 0.436 nan 8.310 nan 0.000 0.480 64 L N 0.000 121.256 121.223 0.055 0.000 2.949 64 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 64 L CA 0.000 54.868 54.840 0.046 0.000 0.813 64 L CB 0.000 42.078 42.059 0.031 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502