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 2qbi_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.394 121.795 120.400 0.002 0.000 1.983 2 K HA 0.076 4.396 4.320 0.000 0.000 0.225 2 K C 1.884 178.485 176.600 0.001 0.000 1.030 2 K CA 1.809 58.097 56.287 0.002 0.000 1.027 2 K CB -0.405 32.097 32.500 0.002 0.000 0.757 2 K HN 0.303 nan 8.250 nan 0.000 0.444 3 A N 1.381 124.202 122.820 0.001 0.000 2.121 3 A HA -0.135 4.185 4.320 0.000 0.000 0.218 3 A C 2.072 179.657 177.584 0.001 0.000 1.154 3 A CA 1.248 53.286 52.037 0.001 0.000 0.679 3 A CB -0.469 18.532 19.000 0.001 0.000 0.795 3 A HN 0.380 nan 8.150 nan 0.000 0.458 4 K N 0.035 120.435 120.400 0.001 0.000 2.044 4 K HA -0.218 4.102 4.320 0.000 0.000 0.210 4 K C 1.559 178.159 176.600 0.000 0.000 1.049 4 K CA 1.730 58.017 56.287 0.001 0.000 0.927 4 K CB -0.099 32.401 32.500 0.001 0.000 0.713 4 K HN 0.392 nan 8.250 nan 0.000 0.443 5 E N 0.784 120.984 120.200 0.000 0.000 2.153 5 E HA -0.109 4.241 4.350 0.000 0.000 0.194 5 E C 0.950 177.550 176.600 -0.000 0.000 0.988 5 E CA 0.359 56.759 56.400 -0.000 0.000 0.811 5 E CB -0.220 29.480 29.700 0.000 0.000 0.746 5 E HN 0.242 nan 8.360 nan 0.000 0.466 6 L N 0.939 122.162 121.223 0.000 0.000 2.483 6 L HA -0.023 4.317 4.340 0.000 0.000 0.277 6 L C 1.407 178.277 176.870 0.000 0.000 1.248 6 L CA 0.390 55.230 54.840 0.000 0.000 0.825 6 L CB -0.311 41.748 42.059 0.000 0.000 1.096 6 L HN 0.187 nan 8.230 nan 0.000 0.512 7 R N 0.351 120.851 120.500 -0.000 0.000 4.023 7 R HA -0.205 4.135 4.340 0.000 0.000 0.368 7 R C 1.041 177.341 176.300 -0.000 0.000 1.187 7 R CA 1.474 57.574 56.100 -0.000 0.000 1.089 7 R CB -1.237 29.063 30.300 -0.000 0.000 1.574 7 R HN 0.738 nan 8.270 nan 0.000 0.564 8 E N 0.967 121.167 120.200 -0.000 0.000 2.502 8 E HA -0.001 4.349 4.350 0.000 0.000 0.194 8 E C -0.383 176.216 176.600 -0.001 0.000 1.062 8 E CA 0.307 56.707 56.400 -0.001 0.000 0.867 8 E CB 0.115 29.815 29.700 -0.001 0.000 0.888 8 E HN 0.217 nan 8.360 nan 0.000 0.510 9 K N -0.492 119.908 120.400 -0.001 0.000 7.454 9 K HA -0.203 4.117 4.320 0.000 0.000 0.649 9 K C 1.084 177.683 176.600 -0.001 0.000 2.590 9 K CA 0.617 56.904 56.287 -0.001 0.000 1.946 9 K CB -0.833 31.666 32.500 -0.001 0.000 2.011 9 K HN 0.198 nan 8.250 nan 0.000 0.289 10 S N 0.718 116.418 115.700 -0.001 0.000 2.390 10 S HA -0.311 4.159 4.470 0.000 0.000 0.234 10 S C 1.754 176.353 174.600 -0.002 0.000 1.063 10 S CA 1.956 60.155 58.200 -0.001 0.000 1.108 10 S CB -0.758 62.441 63.200 -0.001 0.000 0.975 10 S HN 0.436 nan 8.310 nan 0.000 0.442 11 V N 2.624 122.537 119.914 -0.002 0.000 2.215 11 V HA -0.278 3.842 4.120 0.000 0.000 0.249 11 V C 2.735 178.827 176.094 -0.003 0.000 1.054 11 V CA 2.501 64.799 62.300 -0.003 0.000 1.012 11 V CB -1.489 30.333 31.823 -0.003 0.000 0.639 11 V HN 0.449 nan 8.190 nan 0.000 0.448 12 E N -0.090 120.109 120.200 -0.002 0.000 2.171 12 E HA -0.213 4.137 4.350 0.000 0.000 0.197 12 E C 2.251 178.849 176.600 -0.002 0.000 0.997 12 E CA 1.377 57.776 56.400 -0.003 0.000 0.810 12 E CB -0.293 29.406 29.700 -0.002 0.000 0.738 12 E HN 0.604 nan 8.360 nan 0.000 0.467 13 E N 0.104 120.302 120.200 -0.002 0.000 2.047 13 E HA -0.147 4.203 4.350 0.000 0.000 0.191 13 E C 2.064 178.662 176.600 -0.002 0.000 0.987 13 E CA 0.472 56.871 56.400 -0.002 0.000 0.799 13 E CB -0.298 29.402 29.700 -0.001 0.000 0.752 13 E HN 0.210 nan 8.360 nan 0.000 0.449 14 L N 2.038 123.260 121.223 -0.003 0.000 2.021 14 L HA -0.255 4.085 4.340 0.000 0.000 0.215 14 L C 1.916 178.783 176.870 -0.005 0.000 1.074 14 L CA 2.455 57.292 54.840 -0.004 0.000 0.760 14 L CB -1.332 40.725 42.059 -0.004 0.000 0.889 14 L HN 0.260 nan 8.230 nan 0.000 0.433 15 N N -2.629 116.068 118.700 -0.005 0.000 2.409 15 N HA -0.126 4.614 4.740 0.000 0.000 0.179 15 N C 1.417 176.924 175.510 -0.005 0.000 1.032 15 N CA 1.264 54.310 53.050 -0.006 0.000 0.898 15 N CB -0.499 37.985 38.487 -0.006 0.000 0.971 15 N HN 0.152 nan 8.380 nan 0.000 0.441 16 T N 1.206 115.758 114.554 -0.003 0.000 2.564 16 T HA -0.217 4.133 4.350 0.000 0.000 0.259 16 T C 1.594 176.293 174.700 -0.001 0.000 1.087 16 T CA 2.009 64.108 62.100 -0.002 0.000 1.184 16 T CB -0.570 68.297 68.868 -0.002 0.000 0.864 16 T HN 0.616 nan 8.240 nan 0.000 0.403 17 E N 2.076 122.276 120.200 -0.001 0.000 2.171 17 E HA -0.143 4.207 4.350 0.000 0.000 0.197 17 E C 2.048 178.649 176.600 0.001 0.000 0.997 17 E CA 0.839 57.240 56.400 0.001 0.000 0.810 17 E CB -0.935 28.766 29.700 0.001 0.000 0.738 17 E HN 0.251 nan 8.360 nan 0.000 0.467 18 L N 0.148 121.370 121.223 -0.002 0.000 1.978 18 L HA -0.189 4.151 4.340 0.000 0.000 0.218 18 L C 2.174 179.043 176.870 -0.003 0.000 1.075 18 L CA 1.883 56.720 54.840 -0.006 0.000 0.767 18 L CB -0.938 41.114 42.059 -0.010 0.000 0.890 18 L HN 0.286 nan 8.230 nan 0.000 0.434 19 L N 0.117 121.339 121.223 -0.002 0.000 2.013 19 L HA -0.261 4.079 4.340 0.000 0.000 0.212 19 L C 2.299 179.175 176.870 0.010 0.000 1.073 19 L CA 2.020 56.861 54.840 0.002 0.000 0.753 19 L CB -1.182 40.877 42.059 0.001 0.000 0.890 19 L HN 0.409 nan 8.230 nan 0.000 0.432 20 N N -0.427 118.278 118.700 0.008 0.000 2.027 20 N HA -0.258 4.482 4.740 0.000 0.000 0.200 20 N C 1.816 177.341 175.510 0.025 0.000 1.042 20 N CA 1.708 54.765 53.050 0.012 0.000 0.871 20 N CB -0.467 38.024 38.487 0.007 0.000 1.063 20 N HN 0.254 nan 8.380 nan 0.000 0.438 21 L N 0.717 121.956 121.223 0.026 0.000 1.976 21 L HA -0.080 4.260 4.340 0.000 0.000 0.209 21 L C 1.001 177.910 176.870 0.066 0.000 1.071 21 L CA 0.202 55.069 54.840 0.045 0.000 0.746 21 L CB -0.672 41.405 42.059 0.031 0.000 0.890 21 L HN 0.233 nan 8.230 nan 0.000 0.432 22 L N 1.547 122.786 121.223 0.028 0.000 2.745 22 L HA -0.097 4.243 4.340 0.000 0.000 0.273 22 L C 0.858 177.762 176.870 0.057 0.000 1.156 22 L CA 0.593 55.436 54.840 0.006 0.000 0.982 22 L CB -0.347 41.697 42.059 -0.024 0.000 1.295 22 L HN 0.283 nan 8.230 nan 0.000 0.483 23 R N 2.044 122.630 120.500 0.143 0.000 1.247 23 R HA -0.366 3.974 4.340 0.000 0.000 0.031 23 R C 1.594 177.988 176.300 0.156 0.000 0.958 23 R CA 2.133 58.369 56.100 0.226 0.000 1.979 23 R CB -1.534 28.838 30.300 0.121 0.000 0.185 23 R HN 0.792 nan 8.270 nan 0.000 0.728 24 E N 0.611 120.861 120.200 0.084 0.000 2.233 24 E HA -0.226 4.124 4.350 0.000 0.000 0.199 24 E C 1.906 178.532 176.600 0.043 0.000 1.004 24 E CA 1.885 58.312 56.400 0.046 0.000 0.819 24 E CB 0.039 29.753 29.700 0.025 0.000 0.738 24 E HN 0.494 nan 8.360 nan 0.000 0.478 25 Q N -1.293 118.552 119.800 0.075 0.000 2.471 25 Q HA -0.018 4.322 4.340 0.000 0.000 0.241 25 Q C 1.819 177.870 176.000 0.086 0.000 0.886 25 Q CA 0.000 55.839 55.803 0.060 0.000 0.953 25 Q CB 0.051 28.825 28.738 0.060 0.000 1.108 25 Q HN 0.263 nan 8.270 nan 0.000 0.575 26 F N 1.890 121.835 119.950 -0.008 0.000 2.039 26 F HA -0.111 4.416 4.527 0.000 0.000 0.294 26 F C 1.776 177.573 175.800 -0.005 0.000 1.130 26 F CA 1.973 59.970 58.000 -0.005 0.000 1.189 26 F CB -0.517 38.480 39.000 -0.005 0.000 0.983 26 F HN 0.083 nan 8.300 nan 0.000 0.471 27 N N 0.671 119.441 118.700 0.116 0.000 2.069 27 N HA -0.257 4.483 4.740 0.000 0.000 0.196 27 N C 1.987 177.420 175.510 -0.129 0.000 1.024 27 N CA 1.504 54.537 53.050 -0.029 0.000 0.869 27 N CB -0.297 38.257 38.487 0.110 0.000 1.035 27 N HN 0.283 nan 8.380 nan 0.000 0.434 28 L N 0.980 122.164 121.223 -0.066 0.000 2.021 28 L HA -0.242 4.098 4.340 0.000 0.000 0.215 28 L C 2.438 179.242 176.870 -0.110 0.000 1.074 28 L CA 1.723 56.524 54.840 -0.066 0.000 0.760 28 L CB -0.849 41.187 42.059 -0.038 0.000 0.889 28 L HN 0.257 nan 8.230 nan 0.000 0.433 29 R N -1.035 119.365 120.500 -0.166 0.000 2.080 29 R HA -0.190 4.150 4.340 0.000 0.000 0.236 29 R C 2.353 178.526 176.300 -0.213 0.000 1.137 29 R CA 1.620 57.609 56.100 -0.185 0.000 0.943 29 R CB -0.187 29.976 30.300 -0.229 0.000 0.846 29 R HN 0.244 nan 8.270 nan 0.000 0.431 30 M N 0.340 119.740 119.600 -0.333 0.000 2.065 30 M HA -0.239 4.241 4.480 0.000 0.000 0.259 30 M C 2.290 178.506 176.300 -0.140 0.000 1.071 30 M CA 1.757 56.900 55.300 -0.262 0.000 1.109 30 M CB -1.480 30.928 32.600 -0.319 0.000 1.313 30 M HN 0.240 nan 8.290 nan 0.000 0.408 31 Q N 0.161 119.892 119.800 -0.115 0.000 2.045 31 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 31 Q C 2.046 178.015 176.000 -0.052 0.000 0.991 31 Q CA 2.463 58.228 55.803 -0.063 0.000 0.851 31 Q CB -0.187 28.524 28.738 -0.044 0.000 0.911 31 Q HN 0.562 nan 8.270 nan 0.000 0.418 32 A N 0.012 122.797 122.820 -0.058 0.000 2.125 32 A HA -0.048 4.272 4.320 0.000 0.000 0.219 32 A C 2.037 179.595 177.584 -0.043 0.000 1.156 32 A CA 1.514 53.526 52.037 -0.041 0.000 0.671 32 A CB -0.571 18.404 19.000 -0.040 0.000 0.794 32 A HN 0.556 nan 8.150 nan 0.000 0.459 33 A N -1.212 121.572 122.820 -0.059 0.000 2.081 33 A HA 0.223 4.543 4.320 0.000 0.000 0.214 33 A C 1.765 179.325 177.584 -0.040 0.000 1.158 33 A CA 1.145 53.151 52.037 -0.052 0.000 0.724 33 A CB -0.073 18.885 19.000 -0.070 0.000 0.826 33 A HN 0.345 nan 8.150 nan 0.000 0.463 34 S N -0.443 115.233 115.700 -0.040 0.000 2.583 34 S HA 0.463 4.933 4.470 0.000 0.000 0.239 34 S C 1.122 175.710 174.600 -0.020 0.000 0.966 34 S CA 0.362 58.545 58.200 -0.028 0.000 0.973 34 S CB -0.143 63.040 63.200 -0.028 0.000 0.794 34 S HN 1.356 nan 8.310 nan 0.000 0.463 35 G N 2.180 110.968 108.800 -0.020 0.000 2.552 35 G HA2 -0.405 3.555 3.960 0.000 0.000 0.267 35 G HA3 -0.405 3.555 3.960 0.000 0.000 0.267 35 G C 0.271 175.164 174.900 -0.011 0.000 1.174 35 G CA 0.431 45.524 45.100 -0.013 0.000 0.955 35 G HN 0.434 nan 8.290 nan 0.000 0.546 36 Q N -1.122 118.674 119.800 -0.007 0.000 2.363 36 Q HA -0.306 4.034 4.340 0.000 0.000 0.409 36 Q C 1.503 177.503 176.000 0.001 0.000 1.118 36 Q CA 1.861 57.662 55.803 -0.003 0.000 0.966 36 Q CB -1.244 27.491 28.738 -0.006 0.000 1.795 36 Q HN 1.470 nan 8.270 nan 0.000 0.941 37 L N 3.381 124.603 121.223 -0.001 0.000 2.841 37 L HA -0.175 4.165 4.340 0.000 0.000 0.282 37 L C 0.922 177.802 176.870 0.016 0.000 1.130 37 L CA 0.924 55.768 54.840 0.007 0.000 0.996 37 L CB -0.038 42.017 42.059 -0.005 0.000 1.364 37 L HN 0.420 nan 8.230 nan 0.000 0.466 38 Q N 3.346 123.164 119.800 0.030 0.000 2.165 38 Q HA 0.171 4.511 4.340 0.000 0.000 0.245 38 Q C -0.648 175.392 176.000 0.066 0.000 0.841 38 Q CA -0.416 55.406 55.803 0.031 0.000 1.078 38 Q CB 0.619 29.367 28.738 0.017 0.000 1.169 38 Q HN 0.604 nan 8.270 nan 0.000 0.475 39 Q N 1.554 121.419 119.800 0.109 0.000 2.788 39 Q HA 0.162 4.502 4.340 0.000 0.000 0.278 39 Q C 0.604 176.758 176.000 0.258 0.000 1.126 39 Q CA 0.075 56.033 55.803 0.257 0.000 1.017 39 Q CB 1.503 30.353 28.738 0.186 0.000 1.219 39 Q HN 0.450 nan 8.270 nan 0.000 0.503 40 S N 0.702 116.541 115.700 0.231 0.000 2.348 40 S HA -0.276 4.194 4.470 0.000 0.000 0.221 40 S C 1.729 176.441 174.600 0.187 0.000 1.033 40 S CA 1.762 60.049 58.200 0.145 0.000 1.010 40 S CB -0.886 62.363 63.200 0.081 0.000 0.891 40 S HN 0.834 nan 8.310 nan 0.000 0.442 41 H N 1.015 120.083 119.070 -0.004 0.000 2.437 41 H HA -0.094 4.462 4.556 0.000 0.000 0.296 41 H C 1.951 177.278 175.328 -0.001 0.000 1.121 41 H CA 1.133 57.180 56.048 -0.002 0.000 1.255 41 H CB -0.504 29.257 29.762 -0.001 0.000 1.366 41 H HN 0.282 nan 8.280 nan 0.000 0.512 42 L N 0.889 121.904 121.223 -0.346 0.000 1.970 42 L HA -0.159 4.181 4.340 0.000 0.000 0.212 42 L C 2.738 179.540 176.870 -0.113 0.000 1.071 42 L CA 1.507 56.160 54.840 -0.313 0.000 0.751 42 L CB -0.706 41.202 42.059 -0.252 0.000 0.889 42 L HN 0.356 nan 8.230 nan 0.000 0.432 43 L N -1.115 120.079 121.223 -0.048 0.000 2.079 43 L HA -0.256 4.084 4.340 0.000 0.000 0.210 43 L C 2.584 179.447 176.870 -0.011 0.000 1.081 43 L CA 1.010 55.837 54.840 -0.021 0.000 0.752 43 L CB -0.525 41.531 42.059 -0.006 0.000 0.896 43 L HN 0.230 nan 8.230 nan 0.000 0.433 44 K N 0.310 120.712 120.400 0.003 0.000 2.009 44 K HA -0.145 4.175 4.320 0.000 0.000 0.210 44 K C 1.430 178.029 176.600 -0.002 0.000 1.049 44 K CA 1.356 57.651 56.287 0.014 0.000 0.929 44 K CB -0.175 32.352 32.500 0.043 0.000 0.714 44 K HN 0.308 nan 8.250 nan 0.000 0.440 45 Q N -0.899 118.887 119.800 -0.023 0.000 2.604 45 Q HA 0.092 4.432 4.340 0.000 0.000 0.223 45 Q C 1.238 177.221 176.000 -0.028 0.000 1.169 45 Q CA 0.562 56.346 55.803 -0.031 0.000 1.059 45 Q CB 0.029 28.729 28.738 -0.064 0.000 2.962 45 Q HN -0.024 nan 8.270 nan 0.000 0.553 46 V N -0.941 118.954 119.914 -0.031 0.000 0.657 46 V HA -0.532 3.588 4.120 0.000 0.000 0.092 46 V C 1.818 177.908 176.094 -0.007 0.000 1.242 46 V CA 2.649 64.938 62.300 -0.019 0.000 3.205 46 V CB -1.519 30.292 31.823 -0.020 0.000 0.430 46 V HN 0.727 nan 8.190 nan 0.000 0.421 47 R N -0.158 120.340 120.500 -0.004 0.000 2.113 47 R HA -0.258 4.082 4.340 0.000 0.000 0.244 47 R C 2.185 178.486 176.300 0.001 0.000 1.142 47 R CA 2.412 58.513 56.100 0.002 0.000 0.953 47 R CB -0.429 29.873 30.300 0.003 0.000 0.860 47 R HN 0.596 nan 8.270 nan 0.000 0.438 48 R N 0.826 121.325 120.500 -0.001 0.000 2.113 48 R HA -0.174 4.166 4.340 0.000 0.000 0.244 48 R C 1.789 178.088 176.300 -0.001 0.000 1.142 48 R CA 2.259 58.359 56.100 0.000 0.000 0.953 48 R CB -0.392 29.908 30.300 -0.000 0.000 0.860 48 R HN 0.261 nan 8.270 nan 0.000 0.438 49 D N -0.823 119.575 120.400 -0.003 0.000 2.087 49 D HA -0.148 4.492 4.640 0.000 0.000 0.192 49 D C 1.888 178.188 176.300 -0.000 0.000 0.993 49 D CA 1.610 55.608 54.000 -0.003 0.000 0.828 49 D CB -0.351 40.445 40.800 -0.006 0.000 0.968 49 D HN -0.033 nan 8.370 nan 0.000 0.448 50 V N 1.350 121.265 119.914 0.001 0.000 2.277 50 V HA -0.355 3.765 4.120 0.000 0.000 0.253 50 V C 2.397 178.493 176.094 0.003 0.000 1.067 50 V CA 2.107 64.410 62.300 0.004 0.000 1.047 50 V CB -1.093 30.735 31.823 0.007 0.000 0.649 50 V HN 0.268 nan 8.190 nan 0.000 0.447 51 A N -0.247 122.575 122.820 0.003 0.000 1.842 51 A HA -0.311 4.009 4.320 0.000 0.000 0.217 51 A C 2.341 179.927 177.584 0.002 0.000 1.206 51 A CA 2.486 54.525 52.037 0.003 0.000 0.630 51 A CB -0.742 18.260 19.000 0.003 0.000 0.839 51 A HN 0.490 nan 8.150 nan 0.000 0.447 52 R N -0.933 119.568 120.500 0.002 0.000 2.143 52 R HA -0.198 4.142 4.340 0.000 0.000 0.239 52 R C 2.127 178.428 176.300 0.001 0.000 1.126 52 R CA 2.163 58.264 56.100 0.001 0.000 0.927 52 R CB -0.984 29.317 30.300 0.001 0.000 0.860 52 R HN 0.416 nan 8.270 nan 0.000 0.433 53 V N 1.325 121.239 119.914 0.001 0.000 2.231 53 V HA -0.331 3.789 4.120 0.000 0.000 0.250 53 V C 2.207 178.302 176.094 0.001 0.000 1.058 53 V CA 2.045 64.345 62.300 0.001 0.000 1.022 53 V CB -0.516 31.308 31.823 0.001 0.000 0.640 53 V HN 0.387 nan 8.190 nan 0.000 0.445 54 K N -0.466 119.935 120.400 0.002 0.000 2.209 54 K HA -0.139 4.181 4.320 0.000 0.000 0.204 54 K C 2.208 178.809 176.600 0.002 0.000 1.048 54 K CA 1.689 57.978 56.287 0.002 0.000 0.940 54 K CB -0.361 32.141 32.500 0.003 0.000 0.729 54 K HN 0.545 nan 8.250 nan 0.000 0.451 55 T N 1.585 116.141 114.554 0.002 0.000 2.737 55 T HA -0.068 4.282 4.350 0.000 0.000 0.265 55 T C 1.110 175.811 174.700 0.001 0.000 1.038 55 T CA 0.589 62.690 62.100 0.002 0.000 1.144 55 T CB 0.036 68.905 68.868 0.002 0.000 0.866 55 T HN -0.062 nan 8.240 nan 0.000 0.434 56 L N 1.064 122.288 121.223 0.001 0.000 2.420 56 L HA 0.114 4.455 4.340 0.000 0.000 0.198 56 L C 1.678 178.548 176.870 0.000 0.000 1.165 56 L CA 0.417 55.257 54.840 0.001 0.000 0.863 56 L CB -0.289 41.771 42.059 0.000 0.000 1.371 56 L HN 0.162 nan 8.230 nan 0.000 0.536 57 L N -1.381 119.842 121.223 0.000 0.000 3.153 57 L HA -0.429 3.911 4.340 0.000 0.000 0.369 57 L C 1.855 178.725 176.870 0.000 0.000 3.110 57 L CA 2.060 56.900 54.840 -0.000 0.000 2.423 57 L CB -1.543 40.516 42.059 -0.000 0.000 2.474 57 L HN 0.729 nan 8.230 nan 0.000 0.797 58 N N 0.589 119.289 118.700 0.000 0.000 2.000 58 N HA -0.183 4.557 4.740 0.000 0.000 0.197 58 N C 1.436 176.946 175.510 0.000 0.000 1.076 58 N CA 2.114 55.164 53.050 0.000 0.000 0.869 58 N CB -0.306 38.181 38.487 0.001 0.000 1.068 58 N HN 0.679 nan 8.380 nan 0.000 0.426 59 E N 1.167 121.367 120.200 0.001 0.000 2.136 59 E HA -0.265 4.085 4.350 0.000 0.000 0.208 59 E C 1.564 178.164 176.600 0.000 0.000 1.035 59 E CA 1.304 57.704 56.400 0.000 0.000 0.838 59 E CB -0.428 29.272 29.700 0.001 0.000 0.748 59 E HN 0.205 nan 8.360 nan 0.000 0.459 60 K N 1.272 121.672 120.400 0.000 0.000 2.001 60 K HA -0.048 4.272 4.320 0.000 0.000 0.214 60 K C 0.675 177.275 176.600 -0.000 0.000 1.050 60 K CA 1.245 57.532 56.287 -0.000 0.000 0.934 60 K CB -0.787 31.713 32.500 -0.000 0.000 0.718 60 K HN 0.271 nan 8.250 nan 0.000 0.443 61 A N 0.024 122.844 122.820 -0.000 0.000 2.580 61 A HA 0.287 4.607 4.320 0.000 0.000 0.244 61 A C 0.724 178.307 177.584 -0.000 0.000 1.045 61 A CA 1.160 53.196 52.037 -0.000 0.000 0.761 61 A CB -0.345 18.654 19.000 -0.000 0.000 0.962 61 A HN 0.588 nan 8.150 nan 0.000 0.512 62 G N 0.328 109.128 108.800 -0.000 0.000 2.507 62 G HA2 0.555 4.515 3.960 0.000 0.000 0.225 62 G HA3 0.555 4.515 3.960 0.000 0.000 0.225 62 G C -0.225 174.675 174.900 -0.000 0.000 1.078 62 G CA 0.259 45.359 45.100 -0.000 0.000 0.939 62 G HN 2.051 nan 8.290 nan 0.000 0.538 63 A N 0.000 122.820 122.820 -0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486