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 2i2v_1_Y 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.322 121.726 120.400 0.006 0.000 1.997 2 K HA 0.351 4.671 4.320 -0.000 0.000 0.219 2 K C 1.887 178.489 176.600 0.005 0.000 1.023 2 K CA 1.535 57.825 56.287 0.005 0.000 1.003 2 K CB -0.675 31.828 32.500 0.005 0.000 0.842 2 K HN 0.366 nan 8.250 nan 0.000 0.445 3 A N 1.381 124.204 122.820 0.004 0.000 2.076 3 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 3 A C 1.968 179.554 177.584 0.004 0.000 1.160 3 A CA 1.621 53.660 52.037 0.004 0.000 0.653 3 A CB -0.550 18.452 19.000 0.003 0.000 0.801 3 A HN 0.309 nan 8.150 nan 0.000 0.455 4 K N -0.348 120.054 120.400 0.004 0.000 1.977 4 K HA -0.193 4.127 4.320 -0.000 0.000 0.218 4 K C 1.987 178.589 176.600 0.004 0.000 1.051 4 K CA 1.679 57.969 56.287 0.004 0.000 0.953 4 K CB -0.222 32.280 32.500 0.005 0.000 0.727 4 K HN 0.457 nan 8.250 nan 0.000 0.445 5 E N 0.788 120.991 120.200 0.004 0.000 2.097 5 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 5 E C 0.781 177.382 176.600 0.003 0.000 1.000 5 E CA 0.514 56.916 56.400 0.004 0.000 0.804 5 E CB -0.385 29.317 29.700 0.004 0.000 0.740 5 E HN 0.200 nan 8.360 nan 0.000 0.454 6 L N 1.662 122.887 121.223 0.003 0.000 2.653 6 L HA -0.118 4.222 4.340 -0.000 0.000 0.288 6 L C 0.817 177.688 176.870 0.002 0.000 1.243 6 L CA 0.622 55.463 54.840 0.003 0.000 0.906 6 L CB -0.784 41.276 42.059 0.003 0.000 1.154 6 L HN 0.286 nan 8.230 nan 0.000 0.498 7 R N 2.744 123.245 120.500 0.002 0.000 3.079 7 R HA -0.200 4.140 4.340 -0.000 0.000 0.254 7 R C 0.314 176.615 176.300 0.002 0.000 0.900 7 R CA 1.218 57.319 56.100 0.002 0.000 0.641 7 R CB -1.243 29.058 30.300 0.002 0.000 1.307 7 R HN 0.814 nan 8.270 nan 0.000 0.477 8 E N 1.581 121.782 120.200 0.002 0.000 2.862 8 E HA 0.066 4.416 4.350 -0.000 0.000 0.204 8 E C -0.974 175.627 176.600 0.002 0.000 0.966 8 E CA -0.401 56.001 56.400 0.002 0.000 1.257 8 E CB 0.276 29.977 29.700 0.002 0.000 1.053 8 E HN 0.382 nan 8.360 nan 0.000 0.487 9 K N 0.118 120.519 120.400 0.001 0.000 7.156 9 K HA -0.204 4.116 4.320 -0.000 0.000 0.723 9 K C 0.973 177.573 176.600 0.001 0.000 2.501 9 K CA 0.803 57.090 56.287 0.001 0.000 1.807 9 K CB -1.146 31.355 32.500 0.001 0.000 1.947 9 K HN 0.340 nan 8.250 nan 0.000 0.300 10 S N 1.179 116.880 115.700 0.001 0.000 2.422 10 S HA -0.333 4.137 4.470 -0.000 0.000 0.248 10 S C 1.783 176.383 174.600 0.001 0.000 1.069 10 S CA 1.924 60.125 58.200 0.001 0.000 1.214 10 S CB -0.788 62.413 63.200 0.000 0.000 1.122 10 S HN 0.443 nan 8.310 nan 0.000 0.432 11 V N 2.733 122.648 119.914 0.001 0.000 2.311 11 V HA -0.295 3.825 4.120 -0.000 0.000 0.256 11 V C 2.893 178.988 176.094 0.001 0.000 1.077 11 V CA 2.445 64.746 62.300 0.001 0.000 1.067 11 V CB -1.084 30.739 31.823 0.001 0.000 0.659 11 V HN 0.533 nan 8.190 nan 0.000 0.451 12 E N 0.146 120.347 120.200 0.002 0.000 2.001 12 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 12 E C 2.351 178.952 176.600 0.002 0.000 1.002 12 E CA 1.658 58.059 56.400 0.002 0.000 0.819 12 E CB -0.260 29.442 29.700 0.002 0.000 0.769 12 E HN 0.887 nan 8.360 nan 0.000 0.454 13 E N 1.461 121.663 120.200 0.002 0.000 2.171 13 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 13 E C 2.345 178.946 176.600 0.002 0.000 0.997 13 E CA 0.794 57.196 56.400 0.003 0.000 0.810 13 E CB -0.508 29.194 29.700 0.002 0.000 0.738 13 E HN 0.211 nan 8.360 nan 0.000 0.467 14 L N 2.138 123.362 121.223 0.002 0.000 1.990 14 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 14 L C 1.202 178.074 176.870 0.002 0.000 1.072 14 L CA 2.551 57.392 54.840 0.001 0.000 0.755 14 L CB -1.015 41.045 42.059 0.000 0.000 0.889 14 L HN 0.101 nan 8.230 nan 0.000 0.432 15 N N -0.866 117.835 118.700 0.002 0.000 2.550 15 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 15 N C 1.439 176.952 175.510 0.005 0.000 1.110 15 N CA 1.225 54.277 53.050 0.003 0.000 0.912 15 N CB -0.099 38.390 38.487 0.003 0.000 0.968 15 N HN 0.378 nan 8.380 nan 0.000 0.448 16 T N 0.097 114.654 114.554 0.004 0.000 3.014 16 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 16 T C 1.698 176.402 174.700 0.006 0.000 1.078 16 T CA 0.969 63.072 62.100 0.005 0.000 1.135 16 T CB -0.026 68.845 68.868 0.005 0.000 0.895 16 T HN 0.527 nan 8.240 nan 0.000 0.480 17 E N 1.583 121.786 120.200 0.005 0.000 2.190 17 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 17 E C 2.114 178.718 176.600 0.007 0.000 0.978 17 E CA 0.253 56.656 56.400 0.005 0.000 0.839 17 E CB -0.736 28.966 29.700 0.003 0.000 0.787 17 E HN 0.195 nan 8.360 nan 0.000 0.473 18 L N 0.519 121.746 121.223 0.006 0.000 2.129 18 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 18 L C 1.820 178.698 176.870 0.014 0.000 1.087 18 L CA 1.497 56.342 54.840 0.007 0.000 0.757 18 L CB -0.570 41.492 42.059 0.006 0.000 0.896 18 L HN 0.300 nan 8.230 nan 0.000 0.434 19 L N 0.136 121.368 121.223 0.014 0.000 1.994 19 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 19 L C 2.201 179.085 176.870 0.023 0.000 1.071 19 L CA 2.146 56.997 54.840 0.019 0.000 0.745 19 L CB -0.906 41.161 42.059 0.014 0.000 0.892 19 L HN 0.337 nan 8.230 nan 0.000 0.431 20 N N -0.528 118.183 118.700 0.018 0.000 2.036 20 N HA -0.264 4.476 4.740 -0.000 0.000 0.199 20 N C 1.771 177.298 175.510 0.030 0.000 1.036 20 N CA 1.883 54.944 53.050 0.019 0.000 0.870 20 N CB -0.488 38.007 38.487 0.013 0.000 1.055 20 N HN 0.201 nan 8.380 nan 0.000 0.436 21 L N 0.140 121.378 121.223 0.026 0.000 1.943 21 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 21 L C 0.891 177.800 176.870 0.065 0.000 1.074 21 L CA 0.253 55.112 54.840 0.031 0.000 0.759 21 L CB -0.794 41.269 42.059 0.006 0.000 0.888 21 L HN 0.253 nan 8.230 nan 0.000 0.433 22 L N 1.493 122.750 121.223 0.057 0.000 2.745 22 L HA -0.074 4.266 4.340 -0.000 0.000 0.273 22 L C 1.012 177.953 176.870 0.117 0.000 1.156 22 L CA 0.645 55.540 54.840 0.092 0.000 0.982 22 L CB -0.429 41.665 42.059 0.059 0.000 1.295 22 L HN 0.286 nan 8.230 nan 0.000 0.483 23 R N 2.176 122.800 120.500 0.207 0.000 1.396 23 R HA -0.348 3.992 4.340 -0.000 0.000 0.053 23 R C 1.378 177.720 176.300 0.070 0.000 0.951 23 R CA 2.325 58.496 56.100 0.119 0.000 1.960 23 R CB -1.285 29.044 30.300 0.049 0.000 0.309 23 R HN 0.783 nan 8.270 nan 0.000 0.719 24 E N 0.672 120.903 120.200 0.052 0.000 2.492 24 E HA -0.168 4.182 4.350 -0.000 0.000 0.204 24 E C 1.890 178.510 176.600 0.034 0.000 1.073 24 E CA 1.198 57.615 56.400 0.028 0.000 0.887 24 E CB 0.021 29.734 29.700 0.022 0.000 0.813 24 E HN 0.361 nan 8.360 nan 0.000 0.562 25 Q N -1.706 118.137 119.800 0.072 0.000 2.521 25 Q HA 0.061 4.401 4.340 -0.000 0.000 0.215 25 Q C 1.486 177.575 176.000 0.148 0.000 0.750 25 Q CA -0.230 55.619 55.803 0.077 0.000 0.945 25 Q CB -0.238 28.539 28.738 0.064 0.000 1.320 25 Q HN 0.340 nan 8.270 nan 0.000 0.501 26 F N 2.189 122.132 119.950 -0.012 0.000 2.046 26 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 26 F C 1.697 177.490 175.800 -0.012 0.000 1.123 26 F CA 1.655 59.649 58.000 -0.011 0.000 1.199 26 F CB 0.070 39.065 39.000 -0.009 0.000 0.972 26 F HN 0.179 nan 8.300 nan 0.000 0.474 27 N N 0.632 119.270 118.700 -0.103 0.000 2.104 27 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 27 N C 1.827 177.265 175.510 -0.119 0.000 1.024 27 N CA 1.137 54.047 53.050 -0.233 0.000 0.853 27 N CB -0.094 38.302 38.487 -0.152 0.000 1.008 27 N HN 0.223 nan 8.380 nan 0.000 0.424 28 L N 1.413 122.610 121.223 -0.044 0.000 1.990 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 28 L C 2.177 179.035 176.870 -0.020 0.000 1.072 28 L CA 1.730 56.550 54.840 -0.033 0.000 0.755 28 L CB -1.191 40.856 42.059 -0.020 0.000 0.889 28 L HN 0.232 nan 8.230 nan 0.000 0.432 29 R N -1.402 119.112 120.500 0.023 0.000 2.193 29 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 29 R C 2.079 178.393 176.300 0.024 0.000 1.110 29 R CA 0.868 56.998 56.100 0.050 0.000 0.988 29 R CB -0.080 30.294 30.300 0.124 0.000 0.871 29 R HN 0.309 nan 8.270 nan 0.000 0.458 30 M N -0.389 119.179 119.600 -0.053 0.000 2.299 30 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 30 M C 2.099 178.347 176.300 -0.086 0.000 1.095 30 M CA 1.352 56.585 55.300 -0.112 0.000 1.165 30 M CB -0.734 31.672 32.600 -0.325 0.000 1.349 30 M HN -0.063 nan 8.290 nan 0.000 0.446 31 Q N 0.688 120.434 119.800 -0.090 0.000 2.002 31 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 31 Q C 2.076 178.052 176.000 -0.040 0.000 0.988 31 Q CA 2.798 58.562 55.803 -0.065 0.000 0.843 31 Q CB -0.492 28.209 28.738 -0.062 0.000 0.908 31 Q HN 0.482 nan 8.270 nan 0.000 0.420 32 A N 0.025 122.827 122.820 -0.030 0.000 1.940 32 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 32 A C 2.109 179.687 177.584 -0.009 0.000 1.176 32 A CA 1.745 53.773 52.037 -0.016 0.000 0.631 32 A CB -1.044 17.950 19.000 -0.011 0.000 0.814 32 A HN 0.483 nan 8.150 nan 0.000 0.446 33 A N -0.996 121.820 122.820 -0.008 0.000 2.255 33 A HA 0.284 4.604 4.320 -0.000 0.000 0.206 33 A C 1.019 178.599 177.584 -0.006 0.000 1.193 33 A CA 1.082 53.120 52.037 0.001 0.000 0.794 33 A CB -0.317 18.692 19.000 0.014 0.000 0.794 33 A HN 0.347 nan 8.150 nan 0.000 0.481 34 S N -0.861 114.830 115.700 -0.015 0.000 2.569 34 S HA 0.487 4.957 4.470 -0.000 0.000 0.215 34 S C 0.851 175.442 174.600 -0.016 0.000 1.096 34 S CA -0.081 58.109 58.200 -0.016 0.000 1.183 34 S CB 0.122 63.306 63.200 -0.027 0.000 1.324 34 S HN 1.474 nan 8.310 nan 0.000 0.421 35 G N 2.370 111.164 108.800 -0.010 0.000 2.591 35 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.298 35 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.298 35 G C 0.088 174.981 174.900 -0.012 0.000 1.195 35 G CA 0.727 45.822 45.100 -0.008 0.000 0.989 35 G HN 0.640 nan 8.290 nan 0.000 0.551 36 Q N -1.552 118.241 119.800 -0.012 0.000 1.233 36 Q HA -0.202 4.138 4.340 -0.000 0.000 0.411 36 Q C 1.210 177.203 176.000 -0.012 0.000 1.001 36 Q CA 1.269 57.063 55.803 -0.014 0.000 0.547 36 Q CB -0.909 27.815 28.738 -0.023 0.000 4.952 36 Q HN 1.791 nan 8.270 nan 0.000 0.552 37 L N -1.032 120.180 121.223 -0.017 0.000 3.631 37 L HA -0.422 3.918 4.340 -0.000 0.000 0.329 37 L C 0.942 177.810 176.870 -0.003 0.000 1.170 37 L CA 1.586 56.416 54.840 -0.017 0.000 1.293 37 L CB -0.396 41.649 42.059 -0.023 0.000 1.329 37 L HN 1.021 nan 8.230 nan 0.000 0.551 38 Q N -1.987 117.814 119.800 0.002 0.000 1.756 38 Q HA -0.036 4.304 4.340 -0.000 0.000 0.136 38 Q C -0.183 175.845 176.000 0.047 0.000 0.680 38 Q CA 0.305 56.124 55.803 0.027 0.000 0.591 38 Q CB -0.143 28.613 28.738 0.032 0.000 1.010 38 Q HN 0.710 nan 8.270 nan 0.000 0.346 39 Q N 1.529 121.328 119.800 -0.002 0.000 2.800 39 Q HA 0.114 4.454 4.340 -0.000 0.000 0.261 39 Q C 1.132 177.011 176.000 -0.200 0.000 1.093 39 Q CA 0.821 56.560 55.803 -0.107 0.000 0.943 39 Q CB -0.079 28.584 28.738 -0.125 0.000 1.591 39 Q HN 0.419 nan 8.270 nan 0.000 0.429 40 S N -0.688 114.970 115.700 -0.070 0.000 2.414 40 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 40 S C 1.639 176.198 174.600 -0.068 0.000 1.022 40 S CA 0.999 59.168 58.200 -0.051 0.000 0.958 40 S CB -0.511 62.699 63.200 0.016 0.000 0.797 40 S HN 0.762 nan 8.310 nan 0.000 0.493 41 H N 0.852 119.924 119.070 0.004 0.000 2.489 41 H HA 0.149 4.705 4.556 -0.000 0.000 0.293 41 H C 1.891 177.222 175.328 0.005 0.000 1.066 41 H CA 1.044 57.095 56.048 0.004 0.000 1.305 41 H CB -0.463 29.301 29.762 0.003 0.000 1.386 41 H HN 0.374 nan 8.280 nan 0.000 0.551 42 L N 0.488 121.339 121.223 -0.619 0.000 2.201 42 L HA 0.007 4.347 4.340 -0.000 0.000 0.212 42 L C 1.960 178.743 176.870 -0.145 0.000 1.105 42 L CA 1.148 55.769 54.840 -0.365 0.000 0.775 42 L CB -0.558 41.273 42.059 -0.380 0.000 0.913 42 L HN 0.436 nan 8.230 nan 0.000 0.440 43 L N -0.634 120.520 121.223 -0.114 0.000 2.093 43 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 43 L C 2.568 179.426 176.870 -0.019 0.000 1.085 43 L CA 1.337 56.149 54.840 -0.047 0.000 0.755 43 L CB -0.471 41.571 42.059 -0.029 0.000 0.904 43 L HN 0.244 nan 8.230 nan 0.000 0.435 44 K N 0.235 120.630 120.400 -0.007 0.000 2.026 44 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 44 K C 1.047 177.655 176.600 0.013 0.000 1.048 44 K CA 1.130 57.427 56.287 0.017 0.000 0.929 44 K CB -0.052 32.474 32.500 0.044 0.000 0.713 44 K HN 0.293 nan 8.250 nan 0.000 0.439 45 Q N -0.696 119.108 119.800 0.007 0.000 2.544 45 Q HA 0.132 4.472 4.340 -0.000 0.000 0.194 45 Q C 1.039 177.037 176.000 -0.004 0.000 1.104 45 Q CA 0.344 56.152 55.803 0.008 0.000 1.131 45 Q CB 0.622 29.364 28.738 0.006 0.000 1.210 45 Q HN -0.015 nan 8.270 nan 0.000 0.639 46 V N -1.704 118.210 119.914 -0.000 0.000 0.558 46 V HA -0.483 3.637 4.120 -0.000 0.000 0.092 46 V C 1.871 177.968 176.094 0.005 0.000 2.022 46 V CA 2.507 64.808 62.300 0.001 0.000 3.478 46 V CB -1.327 30.493 31.823 -0.005 0.000 0.770 46 V HN 0.814 nan 8.190 nan 0.000 0.801 47 R N -0.137 120.365 120.500 0.005 0.000 2.088 47 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 47 R C 1.976 178.280 176.300 0.007 0.000 1.136 47 R CA 1.866 57.970 56.100 0.007 0.000 0.926 47 R CB -0.306 29.999 30.300 0.007 0.000 0.837 47 R HN 0.586 nan 8.270 nan 0.000 0.429 48 R N 0.975 121.480 120.500 0.009 0.000 4.054 48 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 48 R C -0.567 175.738 176.300 0.010 0.000 1.902 48 R CA 0.554 56.660 56.100 0.010 0.000 1.590 48 R CB -0.078 30.230 30.300 0.013 0.000 1.245 48 R HN 0.307 nan 8.270 nan 0.000 0.647 49 D N -2.584 117.821 120.400 0.008 0.000 2.017 49 D HA -0.040 4.600 4.640 -0.000 0.000 0.336 49 D C 1.213 177.517 176.300 0.006 0.000 1.104 49 D CA -0.140 53.865 54.000 0.008 0.000 0.965 49 D CB 0.421 41.226 40.800 0.008 0.000 1.864 49 D HN -0.039 nan 8.370 nan 0.000 0.538 50 V N 1.416 121.334 119.914 0.006 0.000 2.720 50 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 50 V C 2.292 178.389 176.094 0.004 0.000 1.082 50 V CA 1.981 64.284 62.300 0.005 0.000 1.101 50 V CB -0.654 31.172 31.823 0.005 0.000 0.693 50 V HN 0.305 nan 8.190 nan 0.000 0.479 51 A N -0.065 122.758 122.820 0.004 0.000 1.832 51 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 51 A C 2.386 179.972 177.584 0.004 0.000 1.204 51 A CA 1.604 53.643 52.037 0.003 0.000 0.606 51 A CB -0.572 18.431 19.000 0.004 0.000 0.849 51 A HN 0.395 nan 8.150 nan 0.000 0.445 52 R N -0.519 119.983 120.500 0.005 0.000 2.133 52 R HA -0.194 4.146 4.340 -0.000 0.000 0.245 52 R C 2.082 178.384 176.300 0.004 0.000 1.137 52 R CA 2.140 58.242 56.100 0.005 0.000 0.947 52 R CB -0.735 29.569 30.300 0.006 0.000 0.865 52 R HN 0.404 nan 8.270 nan 0.000 0.437 53 V N 0.887 120.803 119.914 0.004 0.000 2.287 53 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 53 V C 2.179 178.274 176.094 0.002 0.000 1.053 53 V CA 1.868 64.170 62.300 0.003 0.000 1.027 53 V CB -0.453 31.372 31.823 0.004 0.000 0.646 53 V HN 0.343 nan 8.190 nan 0.000 0.447 54 K N -0.283 120.118 120.400 0.002 0.000 2.211 54 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 54 K C 2.225 178.825 176.600 0.001 0.000 1.050 54 K CA 1.616 57.904 56.287 0.001 0.000 0.945 54 K CB -0.294 32.206 32.500 -0.000 0.000 0.732 54 K HN 0.548 nan 8.250 nan 0.000 0.451 55 T N 1.686 116.241 114.554 0.002 0.000 2.643 55 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 55 T C 1.058 175.759 174.700 0.001 0.000 1.045 55 T CA 0.681 62.782 62.100 0.002 0.000 1.155 55 T CB 0.003 68.872 68.868 0.002 0.000 0.863 55 T HN -0.034 nan 8.240 nan 0.000 0.420 56 L N 1.736 122.960 121.223 0.002 0.000 2.456 56 L HA 0.102 4.442 4.340 -0.000 0.000 0.246 56 L C 1.565 178.436 176.870 0.001 0.000 1.238 56 L CA 0.298 55.139 54.840 0.002 0.000 0.826 56 L CB 0.144 42.205 42.059 0.002 0.000 1.150 56 L HN 0.219 nan 8.230 nan 0.000 0.514 57 L N 0.091 121.314 121.223 0.001 0.000 3.159 57 L HA -0.420 3.920 4.340 -0.000 0.000 0.370 57 L C 1.779 178.649 176.870 -0.000 0.000 1.458 57 L CA 2.396 57.237 54.840 0.000 0.000 3.093 57 L CB -1.278 40.781 42.059 0.000 0.000 1.152 57 L HN 0.910 nan 8.230 nan 0.000 0.779 58 N N -0.177 118.523 118.700 -0.000 0.000 2.132 58 N HA -0.151 4.589 4.740 -0.000 0.000 0.187 58 N C 1.450 176.960 175.510 -0.000 0.000 1.038 58 N CA 1.594 54.643 53.050 -0.000 0.000 0.846 58 N CB 0.012 38.498 38.487 -0.000 0.000 1.012 58 N HN 0.686 nan 8.380 nan 0.000 0.429 59 E N 1.203 121.403 120.200 0.000 0.000 2.331 59 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 59 E C 1.517 178.118 176.600 0.000 0.000 1.008 59 E CA 0.963 57.364 56.400 0.000 0.000 0.843 59 E CB -0.471 29.229 29.700 0.001 0.000 0.761 59 E HN 0.348 nan 8.360 nan 0.000 0.507 60 K N 1.561 121.961 120.400 0.000 0.000 2.280 60 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 60 K C 0.332 176.932 176.600 0.000 0.000 1.047 60 K CA 0.829 57.116 56.287 0.000 0.000 0.942 60 K CB -0.359 32.141 32.500 0.000 0.000 0.739 60 K HN 0.210 nan 8.250 nan 0.000 0.457 61 A N 0.790 123.610 122.820 -0.000 0.000 2.507 61 A HA 0.287 4.607 4.320 -0.000 0.000 0.281 61 A C 0.854 178.438 177.584 -0.000 0.000 1.154 61 A CA 0.821 52.858 52.037 -0.000 0.000 0.828 61 A CB -0.672 18.327 19.000 -0.001 0.000 1.069 61 A HN 0.594 nan 8.150 nan 0.000 0.522 62 G N 0.355 109.155 108.800 -0.000 0.000 3.655 62 G HA2 0.528 4.488 3.960 -0.000 0.000 0.219 62 G HA3 0.528 4.488 3.960 -0.000 0.000 0.219 62 G C 0.080 174.980 174.900 0.000 0.000 0.933 62 G CA 0.706 45.806 45.100 -0.000 0.000 0.856 62 G HN 2.162 nan 8.290 nan 0.000 0.523 63 A N 0.000 122.820 122.820 0.000 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 0.000 0.000 0.836 63 A CB 0.000 19.000 19.000 0.000 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486