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 2aw4_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 32.601 32.600 0.001 0.000 1.302 2 K N 1.627 122.028 120.400 0.002 0.000 2.462 2 K HA 0.860 5.180 4.320 0.000 0.000 0.257 2 K C 0.264 176.865 176.600 0.002 0.000 1.062 2 K CA 0.050 56.339 56.287 0.002 0.000 0.923 2 K CB -0.553 31.949 32.500 0.003 0.000 1.210 2 K HN 1.098 nan 8.250 nan 0.000 0.502 3 A N -1.280 121.542 122.820 0.003 0.000 6.325 3 A HA -0.167 4.153 4.320 0.000 0.000 0.352 3 A C -0.357 177.228 177.584 0.002 0.000 1.933 3 A CA 0.553 52.592 52.037 0.003 0.000 0.613 3 A CB -1.385 17.617 19.000 0.004 0.000 1.856 3 A HN 0.872 nan 8.150 nan 0.000 0.410 4 K N 0.389 120.790 120.400 0.002 0.000 2.253 4 K HA 0.133 4.453 4.320 0.000 0.000 0.273 4 K C 0.512 177.113 176.600 0.001 0.000 1.118 4 K CA 1.440 57.727 56.287 0.001 0.000 1.100 4 K CB -0.067 32.434 32.500 0.001 0.000 0.932 4 K HN 0.684 nan 8.250 nan 0.000 0.433 5 E N 3.382 123.582 120.200 0.000 0.000 3.076 5 E HA 0.150 4.500 4.350 0.000 0.000 0.279 5 E C 0.159 176.759 176.600 -0.000 0.000 0.945 5 E CA -0.299 56.101 56.400 0.000 0.000 1.046 5 E CB 0.091 29.791 29.700 -0.000 0.000 2.828 5 E HN 0.572 nan 8.360 nan 0.000 0.582 6 L N 3.090 124.312 121.223 -0.001 0.000 2.974 6 L HA 0.123 4.463 4.340 0.000 0.000 0.250 6 L C 0.248 177.117 176.870 -0.001 0.000 1.376 6 L CA -0.078 54.762 54.840 -0.001 0.000 1.170 6 L CB -0.267 41.791 42.059 -0.002 0.000 1.577 6 L HN 0.194 nan 8.230 nan 0.000 0.429 7 R N 1.202 121.701 120.500 -0.001 0.000 2.487 7 R HA -0.148 4.192 4.340 0.000 0.000 0.211 7 R C 0.822 177.121 176.300 -0.001 0.000 1.354 7 R CA 0.370 56.469 56.100 -0.001 0.000 1.276 7 R CB -0.834 29.465 30.300 -0.001 0.000 0.935 7 R HN 0.626 nan 8.270 nan 0.000 0.483 8 E N -1.797 118.402 120.200 -0.001 0.000 2.679 8 E HA 0.039 4.389 4.350 0.000 0.000 0.221 8 E C 0.147 176.746 176.600 -0.002 0.000 0.928 8 E CA -0.413 55.987 56.400 -0.001 0.000 1.296 8 E CB -0.157 29.542 29.700 -0.001 0.000 1.235 8 E HN -0.184 nan 8.360 nan 0.000 0.622 9 K N 1.767 122.166 120.400 -0.002 0.000 1.915 9 K HA 0.078 4.398 4.320 0.000 0.000 0.205 9 K C 0.323 176.922 176.600 -0.002 0.000 1.122 9 K CA 0.381 56.667 56.287 -0.002 0.000 1.308 9 K CB -1.047 31.451 32.500 -0.003 0.000 1.052 9 K HN 0.172 nan 8.250 nan 0.000 0.238 10 S N 0.359 116.057 115.700 -0.002 0.000 2.419 10 S HA -0.130 4.340 4.470 0.000 0.000 0.235 10 S C 0.929 175.527 174.600 -0.003 0.000 1.019 10 S CA 1.013 59.211 58.200 -0.002 0.000 0.982 10 S CB -0.016 63.183 63.200 -0.002 0.000 0.789 10 S HN 0.464 nan 8.310 nan 0.000 0.490 11 V N 4.434 124.346 119.914 -0.003 0.000 2.052 11 V HA 0.129 4.249 4.120 0.000 0.000 0.281 11 V C -0.241 175.850 176.094 -0.004 0.000 1.668 11 V CA -0.651 61.647 62.300 -0.003 0.000 1.621 11 V CB -1.271 30.550 31.823 -0.003 0.000 1.488 11 V HN 0.320 nan 8.190 nan 0.000 0.513 12 E N 2.695 122.892 120.200 -0.004 0.000 2.392 12 E HA 0.357 4.707 4.350 0.000 0.000 0.259 12 E C -0.274 176.323 176.600 -0.006 0.000 1.108 12 E CA -0.194 56.203 56.400 -0.005 0.000 0.916 12 E CB 0.425 30.123 29.700 -0.004 0.000 0.989 12 E HN 0.451 nan 8.360 nan 0.000 0.432 13 E N 2.008 122.204 120.200 -0.006 0.000 3.428 13 E HA 0.126 4.476 4.350 0.000 0.000 0.286 13 E C -0.233 176.361 176.600 -0.009 0.000 1.204 13 E CA -0.076 56.319 56.400 -0.008 0.000 1.015 13 E CB 0.223 29.918 29.700 -0.008 0.000 1.370 13 E HN 0.341 nan 8.360 nan 0.000 0.391 14 L N 0.295 121.513 121.223 -0.009 0.000 2.341 14 L HA -0.013 4.327 4.340 0.000 0.000 0.214 14 L C 0.979 177.840 176.870 -0.013 0.000 1.115 14 L CA 0.556 55.390 54.840 -0.010 0.000 0.820 14 L CB -0.646 41.408 42.059 -0.009 0.000 0.944 14 L HN 0.220 nan 8.230 nan 0.000 0.452 15 N N -0.376 118.315 118.700 -0.014 0.000 2.265 15 N HA -0.192 4.548 4.740 0.000 0.000 0.231 15 N C 1.002 176.498 175.510 -0.024 0.000 1.266 15 N CA 0.913 53.951 53.050 -0.019 0.000 0.862 15 N CB -0.264 38.212 38.487 -0.017 0.000 1.100 15 N HN 0.075 nan 8.380 nan 0.000 0.439 16 T N -1.631 112.905 114.554 -0.031 0.000 3.628 16 T HA -0.250 4.100 4.350 0.000 0.000 0.360 16 T C 0.793 175.470 174.700 -0.039 0.000 0.761 16 T CA 1.735 63.810 62.100 -0.042 0.000 1.827 16 T CB -0.905 67.937 68.868 -0.044 0.000 1.843 16 T HN 0.664 nan 8.240 nan 0.000 0.713 17 E N -0.942 119.240 120.200 -0.030 0.000 2.318 17 E HA 0.217 4.567 4.350 0.000 0.000 0.193 17 E C 1.717 178.301 176.600 -0.027 0.000 0.998 17 E CA 0.757 57.143 56.400 -0.024 0.000 0.859 17 E CB 0.039 29.729 29.700 -0.016 0.000 0.812 17 E HN 0.705 nan 8.360 nan 0.000 0.492 18 L N -0.857 120.346 121.223 -0.034 0.000 2.056 18 L HA 0.006 4.346 4.340 0.000 0.000 0.202 18 L C 2.013 178.847 176.870 -0.060 0.000 1.086 18 L CA 0.715 55.533 54.840 -0.036 0.000 0.758 18 L CB -1.078 40.961 42.059 -0.033 0.000 0.912 18 L HN 0.032 nan 8.230 nan 0.000 0.446 19 L N 0.320 121.486 121.223 -0.095 0.000 2.021 19 L HA -0.265 4.075 4.340 0.000 0.000 0.215 19 L C 2.415 179.190 176.870 -0.159 0.000 1.074 19 L CA 1.959 56.696 54.840 -0.172 0.000 0.760 19 L CB -0.963 40.972 42.059 -0.206 0.000 0.889 19 L HN 0.397 nan 8.230 nan 0.000 0.433 20 N N -0.865 117.774 118.700 -0.103 0.000 2.192 20 N HA -0.211 4.529 4.740 0.000 0.000 0.188 20 N C 1.437 176.920 175.510 -0.044 0.000 1.013 20 N CA 0.892 53.900 53.050 -0.071 0.000 0.863 20 N CB -0.062 38.398 38.487 -0.046 0.000 0.990 20 N HN 0.110 nan 8.380 nan 0.000 0.430 21 L N 0.346 121.548 121.223 -0.036 0.000 2.592 21 L HA 0.255 4.595 4.340 0.000 0.000 0.227 21 L C 1.196 178.069 176.870 0.005 0.000 1.127 21 L CA 0.411 55.245 54.840 -0.009 0.000 0.884 21 L CB -0.265 41.791 42.059 -0.005 0.000 1.065 21 L HN 0.311 nan 8.230 nan 0.000 0.457 22 L N -1.052 120.160 121.223 -0.018 0.000 2.549 22 L HA -0.215 4.125 4.340 0.000 0.000 0.230 22 L C 2.417 179.369 176.870 0.136 0.000 1.162 22 L CA 0.352 55.210 54.840 0.031 0.000 0.834 22 L CB -0.195 41.813 42.059 -0.085 0.000 0.947 22 L HN 0.295 nan 8.230 nan 0.000 0.452 23 R N 0.694 121.257 120.500 0.104 0.000 2.227 23 R HA -0.279 4.061 4.340 0.000 0.000 0.259 23 R C 2.100 178.475 176.300 0.126 0.000 1.139 23 R CA 2.377 58.555 56.100 0.129 0.000 0.969 23 R CB -0.235 30.109 30.300 0.073 0.000 0.903 23 R HN 0.586 nan 8.270 nan 0.000 0.452 24 E N -0.059 120.198 120.200 0.096 0.000 1.997 24 E HA -0.281 4.069 4.350 0.000 0.000 0.196 24 E C 1.843 178.499 176.600 0.093 0.000 0.990 24 E CA 1.097 57.545 56.400 0.080 0.000 0.845 24 E CB -1.089 28.651 29.700 0.066 0.000 0.795 24 E HN 0.558 nan 8.360 nan 0.000 0.479 25 Q N 0.101 119.961 119.800 0.099 0.000 2.082 25 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 25 Q C 2.206 178.288 176.000 0.137 0.000 1.002 25 Q CA 2.004 57.868 55.803 0.102 0.000 0.868 25 Q CB -0.285 28.515 28.738 0.103 0.000 0.931 25 Q HN 0.271 nan 8.270 nan 0.000 0.414 26 F N 0.523 120.478 119.950 0.008 0.000 2.010 26 F HA -0.194 4.333 4.527 0.000 0.000 0.296 26 F C 1.735 177.539 175.800 0.007 0.000 1.146 26 F CA 2.231 60.235 58.000 0.006 0.000 1.181 26 F CB -0.389 38.614 39.000 0.005 0.000 0.965 26 F HN 0.171 nan 8.300 nan 0.000 0.480 27 N N -0.701 118.054 118.700 0.092 0.000 2.333 27 N HA 0.118 4.858 4.740 0.000 0.000 0.234 27 N C 1.716 177.225 175.510 -0.001 0.000 1.035 27 N CA 0.785 53.825 53.050 -0.015 0.000 1.171 27 N CB -0.723 37.803 38.487 0.064 0.000 1.503 27 N HN 0.070 nan 8.380 nan 0.000 0.624 28 L N 0.885 122.126 121.223 0.031 0.000 2.125 28 L HA -0.372 3.968 4.340 0.000 0.000 0.234 28 L C 2.254 179.135 176.870 0.018 0.000 1.110 28 L CA 1.664 56.518 54.840 0.024 0.000 0.832 28 L CB -0.614 41.467 42.059 0.036 0.000 0.922 28 L HN 0.330 nan 8.230 nan 0.000 0.449 29 R N 0.278 120.795 120.500 0.028 0.000 2.371 29 R HA -0.186 4.154 4.340 0.000 0.000 0.226 29 R C 2.119 178.422 176.300 0.006 0.000 1.132 29 R CA 1.185 57.300 56.100 0.026 0.000 1.027 29 R CB -0.176 30.145 30.300 0.036 0.000 0.848 29 R HN 0.545 nan 8.270 nan 0.000 0.479 30 M N -0.705 118.886 119.600 -0.014 0.000 2.479 30 M HA -0.117 4.363 4.480 0.000 0.000 0.269 30 M C 0.319 176.611 176.300 -0.014 0.000 1.076 30 M CA 1.468 56.751 55.300 -0.028 0.000 1.086 30 M CB -0.356 32.216 32.600 -0.047 0.000 1.230 30 M HN -0.183 nan 8.290 nan 0.000 0.474 31 Q N -1.429 118.365 119.800 -0.011 0.000 2.451 31 Q HA 0.683 5.023 4.340 0.000 0.000 0.281 31 Q C -0.062 175.938 176.000 0.000 0.000 1.099 31 Q CA 0.389 56.189 55.803 -0.005 0.000 0.806 31 Q CB 1.978 30.711 28.738 -0.009 0.000 1.419 31 Q HN 0.633 nan 8.270 nan 0.000 0.427 32 A N 1.214 124.037 122.820 0.005 0.000 4.974 32 A HA -0.334 3.986 4.320 0.000 0.000 0.339 32 A C 1.140 178.728 177.584 0.007 0.000 1.785 32 A CA 2.026 54.066 52.037 0.005 0.000 0.707 32 A CB -2.128 16.872 19.000 0.001 0.000 1.430 32 A HN 1.539 nan 8.150 nan 0.000 0.398 33 A N -0.264 122.558 122.820 0.003 0.000 2.102 33 A HA 0.395 4.715 4.320 0.000 0.000 0.216 33 A C 0.981 178.570 177.584 0.008 0.000 1.575 33 A CA 1.655 53.694 52.037 0.003 0.000 1.666 33 A CB -1.147 17.854 19.000 0.001 0.000 0.723 33 A HN 1.554 nan 8.150 nan 0.000 0.642 34 S N 0.657 116.366 115.700 0.014 0.000 2.694 34 S HA 0.461 4.931 4.470 0.000 0.000 0.211 34 S C 0.631 175.234 174.600 0.004 0.000 1.328 34 S CA 0.489 58.703 58.200 0.023 0.000 1.236 34 S CB -0.878 62.350 63.200 0.047 0.000 1.121 34 S HN 1.881 nan 8.310 nan 0.000 0.517 35 G N 2.552 111.345 108.800 -0.013 0.000 3.144 35 G HA2 -0.186 3.774 3.960 0.000 0.000 0.247 35 G HA3 -0.186 3.774 3.960 0.000 0.000 0.247 35 G C 0.161 175.025 174.900 -0.061 0.000 0.899 35 G CA 0.069 45.145 45.100 -0.041 0.000 0.822 35 G HN 0.604 nan 8.290 nan 0.000 0.362 36 Q N 1.475 121.248 119.800 -0.044 0.000 2.373 36 Q HA 0.443 4.783 4.340 0.000 0.000 0.210 36 Q C 2.093 178.061 176.000 -0.053 0.000 0.913 36 Q CA 1.478 57.257 55.803 -0.040 0.000 0.911 36 Q CB 0.144 28.872 28.738 -0.017 0.000 1.040 36 Q HN 0.745 nan 8.270 nan 0.000 0.521 37 L N -0.710 120.482 121.223 -0.052 0.000 2.463 37 L HA 0.129 4.469 4.340 0.000 0.000 0.208 37 L C 2.149 178.989 176.870 -0.049 0.000 1.082 37 L CA 0.336 55.148 54.840 -0.048 0.000 0.997 37 L CB -0.475 41.568 42.059 -0.028 0.000 1.953 37 L HN 0.050 nan 8.230 nan 0.000 0.499 38 Q N 1.484 121.261 119.800 -0.039 0.000 2.050 38 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 38 Q C 0.145 176.120 176.000 -0.043 0.000 0.980 38 Q CA 1.635 57.418 55.803 -0.034 0.000 0.840 38 Q CB -0.144 28.580 28.738 -0.024 0.000 0.898 38 Q HN 0.502 nan 8.270 nan 0.000 0.424 39 Q N 0.166 119.933 119.800 -0.055 0.000 3.345 39 Q HA 0.333 4.673 4.340 0.000 0.000 0.204 39 Q C -0.910 175.032 176.000 -0.096 0.000 0.847 39 Q CA 0.030 55.795 55.803 -0.064 0.000 0.780 39 Q CB 1.948 30.664 28.738 -0.036 0.000 1.426 39 Q HN 0.247 nan 8.270 nan 0.000 0.460 40 S N 0.650 116.240 115.700 -0.183 0.000 2.184 40 S HA 0.086 4.556 4.470 0.000 0.000 0.159 40 S C -0.109 174.354 174.600 -0.228 0.000 1.364 40 S CA 0.020 58.043 58.200 -0.295 0.000 2.236 40 S CB -0.012 62.804 63.200 -0.639 0.000 0.365 40 S HN 0.758 nan 8.310 nan 0.000 0.359 41 H N 0.709 119.783 119.070 0.007 0.000 3.192 41 H HA 0.101 4.657 4.556 0.000 0.000 0.295 41 H C 0.372 175.705 175.328 0.008 0.000 0.943 41 H CA 0.007 56.059 56.048 0.008 0.000 1.416 41 H CB 0.132 29.898 29.762 0.007 0.000 1.434 41 H HN 0.193 nan 8.280 nan 0.000 0.565 42 L N 2.753 124.039 121.223 0.105 0.000 2.588 42 L HA 0.066 4.406 4.340 0.000 0.000 0.194 42 L C 1.831 178.736 176.870 0.059 0.000 1.070 42 L CA 0.245 55.121 54.840 0.061 0.000 0.852 42 L CB -0.297 41.784 42.059 0.037 0.000 1.199 42 L HN 0.508 nan 8.230 nan 0.000 0.486 43 L N 0.226 121.485 121.223 0.059 0.000 2.054 43 L HA -0.369 3.971 4.340 0.000 0.000 0.240 43 L C 2.359 179.249 176.870 0.034 0.000 1.107 43 L CA 1.881 56.747 54.840 0.043 0.000 0.833 43 L CB -0.804 41.281 42.059 0.043 0.000 0.929 43 L HN 0.154 nan 8.230 nan 0.000 0.447 44 K N -0.575 119.845 120.400 0.034 0.000 2.459 44 K HA -0.063 4.257 4.320 0.000 0.000 0.193 44 K C 1.928 178.545 176.600 0.027 0.000 1.030 44 K CA 0.879 57.179 56.287 0.022 0.000 1.026 44 K CB 0.187 32.692 32.500 0.008 0.000 0.809 44 K HN 0.389 nan 8.250 nan 0.000 0.504 45 Q N -1.187 118.638 119.800 0.041 0.000 2.408 45 Q HA 0.064 4.404 4.340 0.000 0.000 0.205 45 Q C 1.344 177.361 176.000 0.028 0.000 0.919 45 Q CA 0.243 56.069 55.803 0.040 0.000 0.932 45 Q CB 0.861 29.634 28.738 0.057 0.000 1.058 45 Q HN 0.046 nan 8.270 nan 0.000 0.517 46 V N -1.853 118.076 119.914 0.025 0.000 3.320 46 V HA 0.036 4.156 4.120 0.000 0.000 0.212 46 V C 0.783 176.887 176.094 0.015 0.000 1.635 46 V CA 0.026 62.336 62.300 0.018 0.000 1.018 46 V CB 0.074 31.906 31.823 0.016 0.000 1.035 46 V HN 0.123 nan 8.190 nan 0.000 0.480 47 R N 1.339 121.850 120.500 0.018 0.000 2.346 47 R HA 0.022 4.362 4.340 0.000 0.000 0.199 47 R C 1.953 178.261 176.300 0.013 0.000 1.015 47 R CA 0.931 57.040 56.100 0.015 0.000 1.058 47 R CB -0.104 30.207 30.300 0.018 0.000 0.921 47 R HN 0.687 nan 8.270 nan 0.000 0.475 48 R N 0.181 120.689 120.500 0.013 0.000 2.307 48 R HA -0.051 4.289 4.340 0.000 0.000 0.199 48 R C 0.298 176.602 176.300 0.007 0.000 1.000 48 R CA 1.200 57.306 56.100 0.010 0.000 1.023 48 R CB -0.125 30.181 30.300 0.010 0.000 0.908 48 R HN 0.155 nan 8.270 nan 0.000 0.473 49 D N 0.876 121.280 120.400 0.006 0.000 2.392 49 D HA -0.104 4.536 4.640 0.000 0.000 0.228 49 D C 1.589 177.890 176.300 0.002 0.000 1.003 49 D CA 0.481 54.484 54.000 0.004 0.000 0.917 49 D CB -0.154 40.649 40.800 0.004 0.000 0.890 49 D HN 0.140 nan 8.370 nan 0.000 0.532 50 V N 0.340 120.255 119.914 0.002 0.000 2.527 50 V HA -0.300 3.820 4.120 0.000 0.000 0.255 50 V C 2.634 178.727 176.094 -0.001 0.000 1.081 50 V CA 1.700 64.000 62.300 -0.000 0.000 1.092 50 V CB -1.172 30.651 31.823 -0.000 0.000 0.673 50 V HN 0.448 nan 8.190 nan 0.000 0.470 51 A N -0.002 122.818 122.820 0.001 0.000 1.840 51 A HA -0.161 4.159 4.320 0.000 0.000 0.214 51 A C 2.410 179.994 177.584 -0.000 0.000 1.198 51 A CA 1.607 53.644 52.037 0.000 0.000 0.608 51 A CB -0.554 18.446 19.000 0.001 0.000 0.839 51 A HN 0.421 nan 8.150 nan 0.000 0.443 52 R N -0.410 120.090 120.500 0.000 0.000 2.159 52 R HA -0.229 4.111 4.340 0.000 0.000 0.249 52 R C 2.090 178.390 176.300 -0.001 0.000 1.136 52 R CA 2.329 58.429 56.100 0.000 0.000 0.951 52 R CB -0.909 29.392 30.300 0.001 0.000 0.876 52 R HN 0.503 nan 8.270 nan 0.000 0.440 53 V N 0.563 120.476 119.914 -0.002 0.000 2.237 53 V HA -0.243 3.877 4.120 0.000 0.000 0.245 53 V C 2.227 178.319 176.094 -0.003 0.000 1.046 53 V CA 2.093 64.391 62.300 -0.003 0.000 1.007 53 V CB -0.720 31.100 31.823 -0.004 0.000 0.638 53 V HN 0.206 nan 8.190 nan 0.000 0.445 54 K N 0.953 121.351 120.400 -0.003 0.000 2.209 54 K HA -0.137 4.183 4.320 0.000 0.000 0.204 54 K C 1.986 178.585 176.600 -0.003 0.000 1.048 54 K CA 2.074 58.359 56.287 -0.003 0.000 0.940 54 K CB -0.943 31.555 32.500 -0.004 0.000 0.729 54 K HN 0.594 nan 8.250 nan 0.000 0.451 55 T N 1.114 115.667 114.554 -0.002 0.000 2.701 55 T HA -0.118 4.232 4.350 0.000 0.000 0.263 55 T C 1.598 176.297 174.700 -0.002 0.000 1.040 55 T CA 1.285 63.384 62.100 -0.001 0.000 1.147 55 T CB -0.347 68.520 68.868 -0.001 0.000 0.865 55 T HN 0.152 nan 8.240 nan 0.000 0.426 56 L N 0.894 122.116 121.223 -0.002 0.000 1.971 56 L HA -0.061 4.279 4.340 0.000 0.000 0.215 56 L C 2.291 179.160 176.870 -0.002 0.000 1.072 56 L CA 1.508 56.347 54.840 -0.002 0.000 0.758 56 L CB -0.850 41.208 42.059 -0.002 0.000 0.889 56 L HN 0.147 nan 8.230 nan 0.000 0.433 57 L N 0.044 121.266 121.223 -0.003 0.000 2.051 57 L HA -0.301 4.039 4.340 0.000 0.000 0.214 57 L C 2.365 179.234 176.870 -0.003 0.000 1.076 57 L CA 1.955 56.793 54.840 -0.003 0.000 0.758 57 L CB -1.057 40.999 42.059 -0.004 0.000 0.890 57 L HN 0.490 nan 8.230 nan 0.000 0.433 58 N N -0.584 118.115 118.700 -0.002 0.000 2.309 58 N HA -0.187 4.553 4.740 0.000 0.000 0.182 58 N C 1.710 177.219 175.510 -0.002 0.000 1.018 58 N CA 1.261 54.310 53.050 -0.002 0.000 0.876 58 N CB 0.197 38.683 38.487 -0.002 0.000 0.972 58 N HN 0.464 nan 8.380 nan 0.000 0.434 59 E N 0.274 120.473 120.200 -0.002 0.000 2.086 59 E HA 0.059 4.409 4.350 0.000 0.000 0.190 59 E C 0.996 177.595 176.600 -0.001 0.000 0.975 59 E CA 0.581 56.980 56.400 -0.001 0.000 0.813 59 E CB -0.011 29.688 29.700 -0.001 0.000 0.768 59 E HN 0.110 nan 8.360 nan 0.000 0.457 60 K N 0.518 120.917 120.400 -0.002 0.000 3.077 60 K HA 0.115 4.435 4.320 0.000 0.000 0.269 60 K C 0.811 177.410 176.600 -0.002 0.000 0.973 60 K CA 0.149 56.435 56.287 -0.002 0.000 1.162 60 K CB -0.120 32.379 32.500 -0.002 0.000 1.079 60 K HN 0.107 nan 8.250 nan 0.000 0.456 61 A N 0.058 122.877 122.820 -0.002 0.000 1.903 61 A HA 0.065 4.385 4.320 0.000 0.000 0.213 61 A C 1.424 179.007 177.584 -0.002 0.000 1.185 61 A CA 0.877 52.913 52.037 -0.002 0.000 0.628 61 A CB -0.133 18.866 19.000 -0.002 0.000 0.830 61 A HN 0.420 nan 8.150 nan 0.000 0.446 62 G N 0.379 109.178 108.800 -0.001 0.000 2.865 62 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 62 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 62 G C 0.070 174.969 174.900 -0.001 0.000 0.800 62 G CA 0.498 45.597 45.100 -0.001 0.000 1.838 62 G HN 0.695 nan 8.290 nan 0.000 0.535 63 A N 0.000 122.819 122.820 -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 52.036 52.037 -0.001 0.000 0.836 63 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486