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 3i1r_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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N -0.860 119.542 120.400 0.003 0.000 3.003 2 K HA 0.451 4.771 4.320 0.000 0.000 0.213 2 K C 1.437 178.039 176.600 0.003 0.000 1.785 2 K CA 0.768 57.057 56.287 0.003 0.000 1.275 2 K CB -0.291 32.211 32.500 0.003 0.000 2.112 2 K HN 0.185 nan 8.250 nan 0.000 0.542 3 A N 1.834 124.656 122.820 0.003 0.000 2.121 3 A HA -0.126 4.194 4.320 0.000 0.000 0.218 3 A C 1.950 179.536 177.584 0.002 0.000 1.154 3 A CA 1.648 53.687 52.037 0.002 0.000 0.679 3 A CB -0.326 18.676 19.000 0.003 0.000 0.795 3 A HN 0.208 nan 8.150 nan 0.000 0.458 4 K N 0.048 120.450 120.400 0.002 0.000 2.031 4 K HA -0.130 4.190 4.320 0.000 0.000 0.205 4 K C 1.798 178.400 176.600 0.002 0.000 1.049 4 K CA 1.455 57.743 56.287 0.002 0.000 0.939 4 K CB -0.147 32.354 32.500 0.003 0.000 0.717 4 K HN 0.649 nan 8.250 nan 0.000 0.438 5 E N 0.879 121.080 120.200 0.002 0.000 2.028 5 E HA -0.143 4.207 4.350 0.000 0.000 0.190 5 E C 0.590 177.191 176.600 0.001 0.000 0.984 5 E CA -0.055 56.346 56.400 0.002 0.000 0.800 5 E CB -0.289 29.412 29.700 0.002 0.000 0.758 5 E HN 0.080 nan 8.360 nan 0.000 0.448 6 L N 2.092 123.316 121.223 0.002 0.000 2.737 6 L HA -0.138 4.202 4.340 0.000 0.000 0.279 6 L C 0.031 176.901 176.870 0.001 0.000 1.200 6 L CA 0.864 55.705 54.840 0.001 0.000 0.952 6 L CB -0.781 41.279 42.059 0.002 0.000 1.240 6 L HN 0.258 nan 8.230 nan 0.000 0.486 7 R N 3.395 123.895 120.500 0.001 0.000 2.779 7 R HA -0.158 4.182 4.340 0.000 0.000 0.301 7 R C -0.302 175.998 176.300 0.001 0.000 0.963 7 R CA 1.245 57.345 56.100 0.001 0.000 0.683 7 R CB -1.762 28.538 30.300 0.001 0.000 1.794 7 R HN 0.801 nan 8.270 nan 0.000 0.458 8 E N 1.634 121.835 120.200 0.001 0.000 2.866 8 E HA 0.236 4.586 4.350 0.000 0.000 0.149 8 E C -1.336 175.264 176.600 0.000 0.000 0.884 8 E CA 0.187 56.587 56.400 0.001 0.000 1.393 8 E CB 0.173 29.873 29.700 0.001 0.000 0.986 8 E HN 0.519 nan 8.360 nan 0.000 0.440 9 K N -1.141 119.260 120.400 0.000 0.000 5.315 9 K HA -0.083 4.237 4.320 0.000 0.000 0.726 9 K C 0.131 176.731 176.600 -0.000 0.000 2.389 9 K CA 0.882 57.169 56.287 -0.000 0.000 1.829 9 K CB -1.256 31.244 32.500 -0.000 0.000 2.922 9 K HN 0.043 nan 8.250 nan 0.000 0.140 10 S N 1.244 116.944 115.700 -0.000 0.000 2.489 10 S HA -0.029 4.441 4.470 0.000 0.000 0.228 10 S C 1.519 176.118 174.600 -0.001 0.000 0.995 10 S CA 0.665 58.864 58.200 -0.001 0.000 0.934 10 S CB 0.244 63.444 63.200 -0.001 0.000 0.771 10 S HN 0.381 nan 8.310 nan 0.000 0.522 11 V N 1.726 121.640 119.914 -0.001 0.000 2.492 11 V HA -0.011 4.109 4.120 0.000 0.000 0.241 11 V C 2.403 178.496 176.094 -0.002 0.000 1.041 11 V CA 0.917 63.216 62.300 -0.002 0.000 1.057 11 V CB -0.463 31.359 31.823 -0.002 0.000 0.711 11 V HN 0.332 nan 8.190 nan 0.000 0.468 12 E N 0.466 120.665 120.200 -0.001 0.000 2.055 12 E HA -0.350 4.000 4.350 0.000 0.000 0.209 12 E C 2.172 178.772 176.600 -0.001 0.000 1.036 12 E CA 2.112 58.511 56.400 -0.001 0.000 0.849 12 E CB -0.219 29.481 29.700 -0.001 0.000 0.767 12 E HN 0.650 nan 8.360 nan 0.000 0.461 13 E N 0.229 120.429 120.200 -0.001 0.000 2.085 13 E HA -0.172 4.178 4.350 0.000 0.000 0.194 13 E C 1.992 178.592 176.600 -0.000 0.000 0.994 13 E CA 0.343 56.743 56.400 -0.000 0.000 0.801 13 E CB -0.001 29.700 29.700 0.000 0.000 0.743 13 E HN 0.062 nan 8.360 nan 0.000 0.453 14 L N 1.179 122.401 121.223 -0.001 0.000 2.551 14 L HA -0.143 4.197 4.340 0.000 0.000 0.230 14 L C 1.083 177.952 176.870 -0.002 0.000 1.163 14 L CA 1.570 56.409 54.840 -0.001 0.000 0.826 14 L CB -0.940 41.117 42.059 -0.002 0.000 0.943 14 L HN 0.239 nan 8.230 nan 0.000 0.452 15 N N -2.057 116.642 118.700 -0.002 0.000 2.436 15 N HA -0.067 4.673 4.740 0.000 0.000 0.178 15 N C 1.462 176.971 175.510 -0.001 0.000 1.026 15 N CA 1.019 54.067 53.050 -0.003 0.000 0.880 15 N CB 0.252 38.738 38.487 -0.003 0.000 1.061 15 N HN 0.191 nan 8.380 nan 0.000 0.434 16 T N 1.202 115.756 114.554 -0.000 0.000 2.708 16 T HA -0.195 4.155 4.350 0.000 0.000 0.266 16 T C 1.676 176.377 174.700 0.002 0.000 1.037 16 T CA 1.473 63.574 62.100 0.001 0.000 1.146 16 T CB -0.359 68.509 68.868 0.001 0.000 0.865 16 T HN 0.312 nan 8.240 nan 0.000 0.435 17 E N 1.842 122.043 120.200 0.002 0.000 2.037 17 E HA -0.206 4.144 4.350 0.000 0.000 0.214 17 E C 2.055 178.657 176.600 0.003 0.000 1.041 17 E CA 1.350 57.752 56.400 0.003 0.000 0.872 17 E CB -1.006 28.695 29.700 0.002 0.000 0.785 17 E HN 0.257 nan 8.360 nan 0.000 0.476 18 L N -0.377 120.846 121.223 0.000 0.000 2.081 18 L HA -0.159 4.181 4.340 0.000 0.000 0.212 18 L C 2.332 179.202 176.870 -0.001 0.000 1.080 18 L CA 1.535 56.374 54.840 -0.003 0.000 0.754 18 L CB -0.817 41.238 42.059 -0.007 0.000 0.893 18 L HN 0.326 nan 8.230 nan 0.000 0.433 19 L N -0.496 120.728 121.223 0.001 0.000 2.044 19 L HA -0.146 4.194 4.340 0.000 0.000 0.205 19 L C 2.182 179.059 176.870 0.012 0.000 1.075 19 L CA 1.442 56.284 54.840 0.003 0.000 0.747 19 L CB -1.303 40.758 42.059 0.002 0.000 0.903 19 L HN 0.305 nan 8.230 nan 0.000 0.435 20 N N -0.489 118.218 118.700 0.011 0.000 2.005 20 N HA -0.242 4.498 4.740 0.000 0.000 0.199 20 N C 1.832 177.359 175.510 0.029 0.000 1.054 20 N CA 1.768 54.827 53.050 0.015 0.000 0.864 20 N CB -0.332 38.161 38.487 0.010 0.000 1.063 20 N HN 0.166 nan 8.380 nan 0.000 0.428 21 L N 0.232 121.473 121.223 0.030 0.000 1.963 21 L HA -0.240 4.100 4.340 0.000 0.000 0.220 21 L C 2.256 179.165 176.870 0.066 0.000 1.076 21 L CA 0.888 55.758 54.840 0.049 0.000 0.772 21 L CB -0.956 41.124 42.059 0.034 0.000 0.892 21 L HN 0.302 nan 8.230 nan 0.000 0.435 22 L N -0.093 121.146 121.223 0.027 0.000 1.958 22 L HA -0.253 4.087 4.340 0.000 0.000 0.238 22 L C 2.709 179.608 176.870 0.047 0.000 1.092 22 L CA 1.868 56.710 54.840 0.004 0.000 0.826 22 L CB -0.909 41.141 42.059 -0.015 0.000 0.909 22 L HN 0.187 nan 8.230 nan 0.000 0.436 23 R N 0.112 120.635 120.500 0.039 0.000 2.009 23 R HA -0.117 4.223 4.340 0.000 0.000 0.146 23 R C 1.842 178.192 176.300 0.083 0.000 0.735 23 R CA 1.076 57.210 56.100 0.057 0.000 1.462 23 R CB -1.457 28.862 30.300 0.031 0.000 0.579 23 R HN 0.500 nan 8.270 nan 0.000 0.633 24 E N 1.228 121.457 120.200 0.048 0.000 2.154 24 E HA -0.320 4.030 4.350 0.000 0.000 0.240 24 E C 1.812 178.442 176.600 0.049 0.000 1.059 24 E CA 1.716 58.136 56.400 0.033 0.000 0.954 24 E CB -0.567 29.138 29.700 0.008 0.000 0.842 24 E HN 0.440 nan 8.360 nan 0.000 0.508 25 Q N -0.622 119.211 119.800 0.055 0.000 2.508 25 Q HA -0.134 4.206 4.340 0.000 0.000 0.214 25 Q C 1.678 177.733 176.000 0.091 0.000 0.979 25 Q CA 0.636 56.469 55.803 0.050 0.000 0.911 25 Q CB 0.003 28.767 28.738 0.043 0.000 0.969 25 Q HN 0.257 nan 8.270 nan 0.000 0.504 26 F N -0.671 119.272 119.950 -0.011 0.000 2.490 26 F HA 0.160 4.687 4.527 -0.000 0.000 0.280 26 F C 1.442 177.237 175.800 -0.009 0.000 1.030 26 F CA 0.640 58.634 58.000 -0.009 0.000 1.367 26 F CB -0.060 38.936 39.000 -0.007 0.000 1.131 26 F HN 0.010 nan 8.300 nan 0.000 0.632 27 N N 0.950 119.781 118.700 0.217 0.000 2.120 27 N HA -0.168 4.572 4.740 0.000 0.000 0.188 27 N C 1.983 177.461 175.510 -0.053 0.000 1.024 27 N CA 1.453 54.560 53.050 0.095 0.000 0.852 27 N CB -0.230 38.339 38.487 0.137 0.000 1.003 27 N HN 0.277 nan 8.380 nan 0.000 0.424 28 L N 1.109 122.311 121.223 -0.035 0.000 2.013 28 L HA -0.219 4.121 4.340 0.000 0.000 0.212 28 L C 2.737 179.542 176.870 -0.109 0.000 1.073 28 L CA 1.294 56.099 54.840 -0.059 0.000 0.753 28 L CB -0.370 41.661 42.059 -0.045 0.000 0.890 28 L HN 0.242 nan 8.230 nan 0.000 0.432 29 R N -0.727 119.672 120.500 -0.167 0.000 2.083 29 R HA -0.186 4.154 4.340 0.000 0.000 0.237 29 R C 2.311 178.456 176.300 -0.258 0.000 1.137 29 R CA 1.444 57.416 56.100 -0.213 0.000 0.951 29 R CB -0.070 30.066 30.300 -0.273 0.000 0.851 29 R HN 0.246 nan 8.270 nan 0.000 0.434 30 M N 0.407 119.777 119.600 -0.382 0.000 2.175 30 M HA -0.160 4.320 4.480 0.000 0.000 0.264 30 M C 2.152 178.361 176.300 -0.152 0.000 1.063 30 M CA 1.519 56.625 55.300 -0.324 0.000 1.119 30 M CB -0.818 31.548 32.600 -0.390 0.000 1.377 30 M HN 0.255 nan 8.290 nan 0.000 0.415 31 Q N -0.297 119.435 119.800 -0.112 0.000 2.020 31 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 31 Q C 2.025 177.993 176.000 -0.053 0.000 0.974 31 Q CA 1.648 57.416 55.803 -0.059 0.000 0.829 31 Q CB -0.036 28.679 28.738 -0.038 0.000 0.894 31 Q HN 0.390 nan 8.270 nan 0.000 0.433 32 A N 1.364 124.147 122.820 -0.061 0.000 1.859 32 A HA -0.201 4.119 4.320 0.000 0.000 0.217 32 A C 2.385 179.940 177.584 -0.049 0.000 1.198 32 A CA 2.213 54.222 52.037 -0.048 0.000 0.629 32 A CB -1.418 17.552 19.000 -0.050 0.000 0.830 32 A HN 0.611 nan 8.150 nan 0.000 0.446 33 A N -0.021 122.757 122.820 -0.068 0.000 2.032 33 A HA -0.055 4.265 4.320 0.000 0.000 0.221 33 A C 2.041 179.596 177.584 -0.047 0.000 1.165 33 A CA 2.008 54.009 52.037 -0.061 0.000 0.645 33 A CB -0.895 18.056 19.000 -0.083 0.000 0.807 33 A HN 1.201 nan 8.150 nan 0.000 0.453 34 S N -1.457 114.214 115.700 -0.048 0.000 2.667 34 S HA 0.426 4.896 4.470 0.000 0.000 0.251 34 S C 1.228 175.815 174.600 -0.022 0.000 1.075 34 S CA 0.730 58.910 58.200 -0.033 0.000 1.130 34 S CB -0.746 62.434 63.200 -0.033 0.000 0.795 34 S HN 1.855 nan 8.310 nan 0.000 0.462 35 G N 0.661 109.449 108.800 -0.021 0.000 2.220 35 G HA2 -0.327 3.634 3.960 0.000 0.000 0.269 35 G HA3 -0.327 3.634 3.960 0.000 0.000 0.269 35 G C 0.183 175.076 174.900 -0.011 0.000 0.977 35 G CA 0.898 45.990 45.100 -0.014 0.000 0.634 35 G HN 0.656 nan 8.290 nan 0.000 0.539 36 Q N -0.994 118.799 119.800 -0.013 0.000 2.915 36 Q HA 0.770 5.110 4.340 0.000 0.000 0.186 36 Q C 0.907 176.902 176.000 -0.008 0.000 1.106 36 Q CA -0.549 55.249 55.803 -0.008 0.000 0.700 36 Q CB 0.740 29.474 28.738 -0.008 0.000 4.029 36 Q HN 0.729 nan 8.270 nan 0.000 0.362 37 L N 1.386 122.607 121.223 -0.005 0.000 2.912 37 L HA -0.252 4.088 4.340 0.000 0.000 0.582 37 L C -0.206 176.671 176.870 0.011 0.000 1.001 37 L CA -0.158 54.682 54.840 0.000 0.000 1.305 37 L CB 0.105 42.158 42.059 -0.011 0.000 1.620 37 L HN 0.813 nan 8.230 nan 0.000 0.785 38 Q N 2.258 122.071 119.800 0.022 0.000 2.062 38 Q HA -0.020 4.320 4.340 0.000 0.000 0.196 38 Q C 0.644 176.676 176.000 0.054 0.000 0.967 38 Q CA 2.072 57.892 55.803 0.029 0.000 0.832 38 Q CB 0.049 28.803 28.738 0.026 0.000 0.899 38 Q HN 0.768 nan 8.270 nan 0.000 0.442 39 Q N 0.650 120.503 119.800 0.089 0.000 2.503 39 Q HA 0.299 4.639 4.340 0.000 0.000 0.227 39 Q C 0.355 176.464 176.000 0.181 0.000 1.109 39 Q CA 0.187 56.113 55.803 0.205 0.000 0.922 39 Q CB 0.977 29.920 28.738 0.342 0.000 1.249 39 Q HN 0.177 nan 8.270 nan 0.000 0.530 40 S N 2.212 117.992 115.700 0.132 0.000 2.370 40 S HA -0.330 4.140 4.470 0.000 0.000 0.226 40 S C 1.693 176.333 174.600 0.066 0.000 1.033 40 S CA 1.720 59.962 58.200 0.069 0.000 1.011 40 S CB -1.009 62.224 63.200 0.055 0.000 0.852 40 S HN 0.951 nan 8.310 nan 0.000 0.457 41 H N 0.877 119.943 119.070 -0.006 0.000 2.523 41 H HA -0.059 4.497 4.556 0.000 0.000 0.296 41 H C 1.678 177.003 175.328 -0.004 0.000 1.106 41 H CA 1.099 57.145 56.048 -0.004 0.000 1.230 41 H CB -0.411 29.349 29.762 -0.003 0.000 1.359 41 H HN 0.243 nan 8.280 nan 0.000 0.552 42 L N 0.907 121.838 121.223 -0.487 0.000 1.943 42 L HA -0.150 4.190 4.340 0.000 0.000 0.215 42 L C 2.642 179.413 176.870 -0.166 0.000 1.074 42 L CA 1.573 56.186 54.840 -0.378 0.000 0.759 42 L CB -1.242 40.658 42.059 -0.265 0.000 0.888 42 L HN 0.405 nan 8.230 nan 0.000 0.433 43 L N -0.695 120.468 121.223 -0.100 0.000 2.054 43 L HA -0.366 3.974 4.340 0.000 0.000 0.220 43 L C 2.541 179.384 176.870 -0.046 0.000 1.081 43 L CA 1.867 56.672 54.840 -0.059 0.000 0.780 43 L CB -0.764 41.271 42.059 -0.041 0.000 0.893 43 L HN 0.277 nan 8.230 nan 0.000 0.438 44 K N 0.523 120.899 120.400 -0.039 0.000 1.975 44 K HA -0.199 4.121 4.320 0.000 0.000 0.225 44 K C 1.012 177.596 176.600 -0.026 0.000 1.050 44 K CA 1.545 57.820 56.287 -0.021 0.000 0.992 44 K CB -0.505 31.994 32.500 -0.001 0.000 0.738 44 K HN 0.448 nan 8.250 nan 0.000 0.446 45 Q N -0.402 119.375 119.800 -0.037 0.000 2.614 45 Q HA 0.096 4.436 4.340 0.000 0.000 0.244 45 Q C 0.830 176.806 176.000 -0.040 0.000 1.097 45 Q CA 0.423 56.206 55.803 -0.034 0.000 0.986 45 Q CB 0.763 29.478 28.738 -0.039 0.000 1.308 45 Q HN 0.179 nan 8.270 nan 0.000 0.546 46 V N -1.732 118.166 119.914 -0.028 0.000 0.575 46 V HA -0.451 3.669 4.120 0.000 0.000 0.092 46 V C 2.131 178.218 176.094 -0.011 0.000 1.919 46 V CA 2.077 64.365 62.300 -0.021 0.000 3.435 46 V CB -1.606 30.199 31.823 -0.030 0.000 0.726 46 V HN 1.009 nan 8.190 nan 0.000 0.753 47 R N -0.049 120.442 120.500 -0.014 0.000 2.113 47 R HA -0.216 4.124 4.340 0.000 0.000 0.244 47 R C 2.353 178.651 176.300 -0.004 0.000 1.142 47 R CA 2.525 58.621 56.100 -0.007 0.000 0.953 47 R CB -0.262 30.032 30.300 -0.010 0.000 0.860 47 R HN 0.637 nan 8.270 nan 0.000 0.438 48 R N 0.224 120.721 120.500 -0.006 0.000 2.073 48 R HA -0.084 4.256 4.340 0.000 0.000 0.229 48 R C 1.848 178.147 176.300 -0.002 0.000 1.120 48 R CA 1.289 57.388 56.100 -0.002 0.000 0.967 48 R CB -0.583 29.716 30.300 -0.002 0.000 0.862 48 R HN 0.308 nan 8.270 nan 0.000 0.436 49 D N 0.653 121.051 120.400 -0.004 0.000 2.103 49 D HA -0.141 4.499 4.640 0.000 0.000 0.190 49 D C 2.070 178.370 176.300 0.000 0.000 0.997 49 D CA 1.076 55.074 54.000 -0.002 0.000 0.833 49 D CB -0.508 40.290 40.800 -0.004 0.000 0.961 49 D HN -0.085 nan 8.370 nan 0.000 0.447 50 V N 1.465 121.379 119.914 0.001 0.000 2.313 50 V HA -0.354 3.766 4.120 0.000 0.000 0.253 50 V C 2.492 178.588 176.094 0.003 0.000 1.070 50 V CA 2.147 64.449 62.300 0.003 0.000 1.057 50 V CB -0.941 30.885 31.823 0.005 0.000 0.653 50 V HN 0.258 nan 8.190 nan 0.000 0.450 51 A N -0.007 122.814 122.820 0.002 0.000 1.865 51 A HA -0.278 4.042 4.320 0.000 0.000 0.217 51 A C 2.331 179.916 177.584 0.002 0.000 1.191 51 A CA 2.261 54.300 52.037 0.002 0.000 0.623 51 A CB -0.535 18.466 19.000 0.002 0.000 0.826 51 A HN 0.588 nan 8.150 nan 0.000 0.444 52 R N -0.728 119.773 120.500 0.002 0.000 2.075 52 R HA -0.052 4.288 4.340 0.000 0.000 0.232 52 R C 1.959 178.260 176.300 0.002 0.000 1.126 52 R CA 1.299 57.400 56.100 0.002 0.000 0.963 52 R CB -0.723 29.578 30.300 0.002 0.000 0.858 52 R HN 0.371 nan 8.270 nan 0.000 0.435 53 V N 1.892 121.807 119.914 0.002 0.000 2.380 53 V HA -0.282 3.838 4.120 0.000 0.000 0.251 53 V C 2.008 178.104 176.094 0.002 0.000 1.063 53 V CA 1.868 64.169 62.300 0.002 0.000 1.055 53 V CB -0.403 31.421 31.823 0.002 0.000 0.657 53 V HN 0.350 nan 8.190 nan 0.000 0.455 54 K N -1.069 119.333 120.400 0.002 0.000 2.262 54 K HA -0.001 4.319 4.320 0.000 0.000 0.200 54 K C 2.237 178.839 176.600 0.002 0.000 1.049 54 K CA 1.061 57.350 56.287 0.002 0.000 0.979 54 K CB -0.215 32.287 32.500 0.003 0.000 0.773 54 K HN 0.386 nan 8.250 nan 0.000 0.474 55 T N 1.790 116.346 114.554 0.002 0.000 2.614 55 T HA -0.072 4.278 4.350 0.000 0.000 0.263 55 T C 0.577 175.278 174.700 0.002 0.000 1.055 55 T CA 0.760 62.861 62.100 0.002 0.000 1.162 55 T CB -0.113 68.756 68.868 0.002 0.000 0.863 55 T HN -0.091 nan 8.240 nan 0.000 0.414 56 L N 2.506 123.730 121.223 0.002 0.000 2.514 56 L HA 0.142 4.482 4.340 0.000 0.000 0.280 56 L C 0.999 177.870 176.870 0.001 0.000 1.223 56 L CA 0.579 55.420 54.840 0.001 0.000 0.864 56 L CB 0.216 42.276 42.059 0.001 0.000 1.118 56 L HN 0.470 nan 8.230 nan 0.000 0.494 57 L N 2.049 123.273 121.223 0.001 0.000 3.211 57 L HA -0.282 4.058 4.340 0.000 0.000 0.417 57 L C 0.756 177.627 176.870 0.001 0.000 0.707 57 L CA 1.862 56.702 54.840 0.001 0.000 2.938 57 L CB -1.218 40.842 42.059 0.001 0.000 0.825 57 L HN 0.731 nan 8.230 nan 0.000 0.704 58 N N 0.347 119.047 118.700 0.001 0.000 2.230 58 N HA 0.172 4.912 4.740 0.000 0.000 0.202 58 N C 1.180 176.690 175.510 0.001 0.000 1.119 58 N CA 0.847 53.898 53.050 0.001 0.000 0.851 58 N CB 0.214 38.702 38.487 0.001 0.000 0.990 58 N HN 0.891 nan 8.380 nan 0.000 0.497 59 E N -1.812 118.389 120.200 0.001 0.000 2.536 59 E HA 0.150 4.500 4.350 0.000 0.000 0.220 59 E C 1.533 178.134 176.600 0.001 0.000 0.876 59 E CA 0.018 56.419 56.400 0.001 0.000 1.190 59 E CB -0.083 29.618 29.700 0.001 0.000 1.191 59 E HN 0.083 nan 8.360 nan 0.000 0.557 60 K N 1.092 121.493 120.400 0.001 0.000 2.044 60 K HA 0.225 4.545 4.320 0.000 0.000 0.204 60 K C 0.765 177.365 176.600 0.000 0.000 1.049 60 K CA 1.007 57.294 56.287 0.001 0.000 0.945 60 K CB -0.014 32.487 32.500 0.001 0.000 0.724 60 K HN 0.197 nan 8.250 nan 0.000 0.440 61 A N -0.666 122.154 122.820 0.000 0.000 2.257 61 A HA 0.501 4.821 4.320 0.000 0.000 0.289 61 A C 1.063 178.647 177.584 0.000 0.000 1.095 61 A CA -0.008 52.029 52.037 0.000 0.000 0.836 61 A CB 0.018 19.018 19.000 0.000 0.000 1.111 61 A HN 0.581 nan 8.150 nan 0.000 0.497 62 G N -1.271 107.529 108.800 0.000 0.000 2.413 62 G HA2 0.077 4.037 3.960 0.000 0.000 0.259 62 G HA3 0.077 4.037 3.960 0.000 0.000 0.259 62 G C 0.621 175.521 174.900 0.000 0.000 1.003 62 G CA 1.607 46.707 45.100 0.000 0.000 0.629 62 G HN 2.341 nan 8.290 nan 0.000 0.548 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 0.001 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