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 2f44_1_B DATA FIRST_RESID 2 DATA SEQUENCE LQLWSKFDVG DWLESIHLGE HRDRFEDHEI EGAHLPALTK EDFVELGVTR DATA SEQUENCE VGHRENIERA LRQL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.526 176.870 -0.573 0.000 1.165 2 L CA 0.000 54.242 54.840 -0.996 0.000 0.813 2 L CB 0.000 41.753 42.059 -0.510 0.000 0.961 3 Q N -0.270 119.355 119.800 -0.292 0.000 2.437 3 Q HA 0.183 4.523 4.340 0.000 0.000 0.210 3 Q C 1.780 177.744 176.000 -0.060 0.000 0.972 3 Q CA 1.329 57.039 55.803 -0.155 0.000 0.903 3 Q CB 0.043 28.714 28.738 -0.111 0.000 0.967 3 Q HN 0.480 nan 8.270 nan 0.000 0.486 4 L N -0.816 120.402 121.223 -0.007 0.000 2.418 4 L HA 0.003 4.343 4.340 0.000 0.000 0.218 4 L C 0.032 177.040 176.870 0.230 0.000 1.125 4 L CA -0.363 54.538 54.840 0.101 0.000 0.835 4 L CB 0.118 42.252 42.059 0.126 0.000 0.953 4 L HN 0.291 nan 8.230 nan 0.000 0.454 5 W N 1.520 122.777 121.300 -0.073 0.000 2.347 5 W HA 0.033 4.693 4.660 -0.000 0.000 0.333 5 W C 1.188 177.667 176.519 -0.068 0.000 1.383 5 W CA -0.765 56.541 57.345 -0.066 0.000 1.283 5 W CB -0.153 29.247 29.460 -0.100 0.000 1.253 5 W HN 0.037 nan 8.180 nan 0.000 0.563 6 S N 2.986 118.764 115.700 0.131 0.000 2.681 6 S HA 0.279 4.749 4.470 0.000 0.000 0.270 6 S C 1.284 175.875 174.600 -0.015 0.000 1.209 6 S CA -0.492 57.732 58.200 0.040 0.000 0.988 6 S CB 1.362 64.606 63.200 0.073 0.000 1.006 6 S HN 0.572 nan 8.310 nan 0.000 0.558 7 K N -0.232 120.070 120.400 -0.162 0.000 2.152 7 K HA -0.128 4.192 4.320 0.000 0.000 0.206 7 K C 1.222 177.689 176.600 -0.222 0.000 1.048 7 K CA 1.490 57.650 56.287 -0.211 0.000 0.933 7 K CB -0.672 31.613 32.500 -0.358 0.000 0.721 7 K HN 0.548 nan 8.250 nan 0.000 0.447 8 F N 2.592 122.562 119.950 0.034 0.000 2.325 8 F HA -0.022 4.505 4.527 0.000 0.000 0.299 8 F C 1.876 177.633 175.800 -0.072 0.000 1.090 8 F CA 0.736 58.733 58.000 -0.005 0.000 1.392 8 F CB -0.301 38.689 39.000 -0.016 0.000 1.053 8 F HN 0.046 nan 8.300 nan 0.000 0.521 9 D N -0.028 120.375 120.400 0.005 0.000 2.183 9 D HA -0.090 4.550 4.640 0.000 0.000 0.203 9 D C 2.492 178.588 176.300 -0.341 0.000 0.969 9 D CA 0.990 54.813 54.000 -0.296 0.000 0.842 9 D CB -0.110 40.371 40.800 -0.532 0.000 0.957 9 D HN 0.139 nan 8.370 nan 0.000 0.484 10 V N 1.041 120.938 119.914 -0.029 0.000 2.453 10 V HA -0.108 4.012 4.120 0.000 0.000 0.247 10 V C 2.541 178.757 176.094 0.203 0.000 1.048 10 V CA 1.843 64.277 62.300 0.223 0.000 1.049 10 V CB -0.706 31.313 31.823 0.328 0.000 0.672 10 V HN 0.191 nan 8.190 nan 0.000 0.457 11 G N -0.057 108.809 108.800 0.111 0.000 2.433 11 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 11 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 11 G C 1.209 176.122 174.900 0.021 0.000 1.186 11 G CA 1.049 46.195 45.100 0.076 0.000 0.779 11 G HN 0.486 nan 8.290 nan 0.000 0.543 12 D N -0.147 120.254 120.400 0.002 0.000 2.116 12 D HA -0.156 4.484 4.640 0.000 0.000 0.193 12 D C 1.853 178.128 176.300 -0.041 0.000 0.998 12 D CA 1.092 55.063 54.000 -0.048 0.000 0.836 12 D CB -0.495 40.252 40.800 -0.089 0.000 0.951 12 D HN 0.530 nan 8.370 nan 0.000 0.449 13 W N 1.485 122.638 121.300 -0.245 0.000 2.338 13 W HA -0.114 4.546 4.660 0.000 0.000 0.304 13 W C 2.010 178.471 176.519 -0.096 0.000 1.212 13 W CA 1.099 58.339 57.345 -0.174 0.000 1.264 13 W CB -0.523 28.838 29.460 -0.164 0.000 1.142 13 W HN -0.059 nan 8.180 nan 0.000 0.512 14 L N 0.318 121.427 121.223 -0.189 0.000 2.046 14 L HA -0.215 4.125 4.340 0.000 0.000 0.208 14 L C 2.547 179.195 176.870 -0.370 0.000 1.077 14 L CA 1.887 56.467 54.840 -0.434 0.000 0.747 14 L CB -0.832 41.045 42.059 -0.303 0.000 0.896 14 L HN 0.019 nan 8.230 nan 0.000 0.432 15 E N -0.720 119.335 120.200 -0.243 0.000 2.106 15 E HA -0.224 4.126 4.350 0.000 0.000 0.192 15 E C 2.314 178.722 176.600 -0.320 0.000 0.984 15 E CA 1.262 57.524 56.400 -0.229 0.000 0.806 15 E CB -0.003 29.608 29.700 -0.147 0.000 0.750 15 E HN 0.352 nan 8.360 nan 0.000 0.458 16 S N 1.294 116.811 115.700 -0.305 0.000 2.374 16 S HA -0.177 4.293 4.470 0.000 0.000 0.227 16 S C 1.825 176.124 174.600 -0.501 0.000 1.037 16 S CA 1.429 59.436 58.200 -0.321 0.000 1.024 16 S CB -0.394 62.698 63.200 -0.179 0.000 0.861 16 S HN 0.431 nan 8.310 nan 0.000 0.456 17 I N -2.179 118.066 120.570 -0.542 0.000 3.858 17 I HA 0.440 4.610 4.170 0.000 0.000 0.325 17 I C -0.321 175.630 176.117 -0.277 0.000 1.403 17 I CA -0.410 60.629 61.300 -0.435 0.000 1.169 17 I CB -1.086 36.640 38.000 -0.457 0.000 1.077 17 I HN 0.269 nan 8.210 nan 0.000 0.403 18 H N 0.179 119.114 119.070 -0.224 0.000 2.880 18 H HA -0.106 4.450 4.556 0.000 0.000 0.304 18 H C -0.131 175.042 175.328 -0.258 0.000 1.259 18 H CA 0.631 56.559 56.048 -0.199 0.000 1.153 18 H CB -2.198 27.471 29.762 -0.155 0.000 1.395 18 H HN 0.515 nan 8.280 nan 0.000 0.420 19 L N -0.929 120.155 121.223 -0.231 0.000 3.393 19 L HA 0.299 4.639 4.340 0.000 0.000 0.319 19 L C 2.053 178.782 176.870 -0.236 0.000 1.309 19 L CA 0.407 55.089 54.840 -0.262 0.000 0.962 19 L CB 0.799 42.709 42.059 -0.248 0.000 1.391 19 L HN 0.492 nan 8.230 nan 0.000 0.607 20 G N 0.410 109.090 108.800 -0.200 0.000 2.527 20 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 20 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 20 G C 1.279 176.093 174.900 -0.144 0.000 1.117 20 G CA 0.870 45.879 45.100 -0.151 0.000 0.759 20 G HN 0.704 nan 8.290 nan 0.000 0.556 21 E N -0.262 119.798 120.200 -0.233 0.000 2.268 21 E HA -0.149 4.201 4.350 0.000 0.000 0.195 21 E C 1.304 177.742 176.600 -0.271 0.000 0.995 21 E CA 0.837 57.072 56.400 -0.274 0.000 0.836 21 E CB -0.320 29.139 29.700 -0.401 0.000 0.763 21 E HN 0.488 nan 8.360 nan 0.000 0.491 22 H N 0.863 119.903 119.070 -0.050 0.000 2.586 22 H HA 0.160 4.716 4.556 -0.000 0.000 0.273 22 H C 1.965 177.288 175.328 -0.009 0.000 0.997 22 H CA 0.778 56.826 56.048 -0.000 0.000 1.177 22 H CB 0.247 29.941 29.762 -0.113 0.000 1.471 22 H HN 0.341 nan 8.280 nan 0.000 0.538 23 R N 0.672 121.193 120.500 0.035 0.000 2.115 23 R HA -0.081 4.259 4.340 0.000 0.000 0.230 23 R C 0.923 177.336 176.300 0.188 0.000 1.111 23 R CA 1.463 57.605 56.100 0.070 0.000 0.976 23 R CB -0.054 30.267 30.300 0.035 0.000 0.870 23 R HN 0.021 nan 8.270 nan 0.000 0.445 24 D N 0.568 121.072 120.400 0.175 0.000 2.097 24 D HA -0.094 4.546 4.640 0.000 0.000 0.197 24 D C 2.020 178.461 176.300 0.236 0.000 0.984 24 D CA 0.842 54.950 54.000 0.180 0.000 0.826 24 D CB -0.128 40.752 40.800 0.134 0.000 0.973 24 D HN 0.119 nan 8.370 nan 0.000 0.460 25 R N 0.242 120.928 120.500 0.310 0.000 2.070 25 R HA -0.089 4.251 4.340 0.000 0.000 0.233 25 R C 2.368 178.914 176.300 0.410 0.000 1.137 25 R CA 0.666 56.981 56.100 0.357 0.000 0.945 25 R CB -1.066 29.460 30.300 0.378 0.000 0.845 25 R HN 0.230 nan 8.270 nan 0.000 0.430 26 F N 1.214 121.272 119.950 0.180 0.000 2.202 26 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 26 F C 2.484 178.363 175.800 0.131 0.000 1.082 26 F CA 1.386 59.483 58.000 0.162 0.000 1.313 26 F CB -0.532 38.568 39.000 0.168 0.000 1.024 26 F HN 0.242 nan 8.300 nan 0.000 0.495 27 E N 0.172 120.547 120.200 0.292 0.000 2.072 27 E HA -0.192 4.158 4.350 0.000 0.000 0.191 27 E C 1.591 178.237 176.600 0.076 0.000 0.985 27 E CA 1.472 57.941 56.400 0.114 0.000 0.801 27 E CB -0.061 29.710 29.700 0.119 0.000 0.750 27 E HN 0.304 nan 8.360 nan 0.000 0.452 28 D N -0.229 120.238 120.400 0.112 0.000 2.224 28 D HA -0.124 4.516 4.640 0.000 0.000 0.205 28 D C 1.416 177.666 176.300 -0.084 0.000 0.965 28 D CA 0.876 54.887 54.000 0.017 0.000 0.852 28 D CB -0.158 40.651 40.800 0.014 0.000 0.947 28 D HN 0.390 nan 8.370 nan 0.000 0.494 29 H N 0.577 119.652 119.070 0.009 0.000 2.539 29 H HA 0.086 4.642 4.556 0.000 0.000 0.269 29 H C -0.040 175.282 175.328 -0.010 0.000 0.980 29 H CA 0.212 56.242 56.048 -0.030 0.000 1.152 29 H CB 0.400 30.105 29.762 -0.095 0.000 1.407 29 H HN 0.232 nan 8.280 nan 0.000 0.564 30 E N 0.830 121.081 120.200 0.084 0.000 2.252 30 E HA -0.167 4.183 4.350 0.000 0.000 0.218 30 E C -0.523 176.175 176.600 0.162 0.000 1.253 30 E CA -0.081 56.358 56.400 0.066 0.000 0.705 30 E CB -0.967 28.758 29.700 0.041 0.000 1.172 30 E HN 0.301 nan 8.360 nan 0.000 0.369 31 I N 1.629 122.315 120.570 0.193 0.000 2.441 31 I HA 0.154 4.324 4.170 0.000 0.000 0.287 31 I C 1.067 177.288 176.117 0.172 0.000 1.049 31 I CA 0.521 62.004 61.300 0.305 0.000 1.381 31 I CB 0.638 38.804 38.000 0.278 0.000 1.409 31 I HN 0.146 nan 8.210 nan 0.000 0.523 32 E N 3.117 123.292 120.200 -0.043 0.000 2.299 32 E HA 0.428 4.778 4.350 0.000 0.000 0.260 32 E C 0.968 177.514 176.600 -0.089 0.000 0.944 32 E CA -0.725 55.578 56.400 -0.163 0.000 0.815 32 E CB 1.447 30.914 29.700 -0.389 0.000 1.252 32 E HN 0.663 nan 8.360 nan 0.000 0.418 33 G N 1.130 109.952 108.800 0.036 0.000 2.631 33 G HA2 -0.391 3.569 3.960 0.000 0.000 0.219 33 G HA3 -0.391 3.569 3.960 0.000 0.000 0.219 33 G C 1.435 176.234 174.900 -0.168 0.000 1.214 33 G CA 1.441 46.502 45.100 -0.064 0.000 0.785 33 G HN 0.577 nan 8.290 nan 0.000 0.596 34 A N 0.066 122.775 122.820 -0.185 0.000 2.093 34 A HA -0.172 4.148 4.320 0.000 0.000 0.222 34 A C 2.039 179.627 177.584 0.007 0.000 1.162 34 A CA 2.097 54.059 52.037 -0.125 0.000 0.655 34 A CB -0.754 18.178 19.000 -0.113 0.000 0.805 34 A HN 0.726 nan 8.150 nan 0.000 0.461 35 H N -0.927 118.123 119.070 -0.033 0.000 2.436 35 H HA 0.107 4.663 4.556 0.000 0.000 0.294 35 H C 1.913 177.222 175.328 -0.031 0.000 1.048 35 H CA 0.595 56.623 56.048 -0.033 0.000 1.353 35 H CB -0.066 29.682 29.762 -0.022 0.000 1.414 35 H HN 0.390 nan 8.280 nan 0.000 0.536 36 L N 0.767 122.064 121.223 0.124 0.000 1.997 36 L HA -0.173 4.167 4.340 0.000 0.000 0.216 36 L C -0.436 176.493 176.870 0.098 0.000 1.074 36 L CA 1.448 56.365 54.840 0.128 0.000 0.763 36 L CB -1.566 40.536 42.059 0.071 0.000 0.890 36 L HN 0.255 nan 8.230 nan 0.000 0.434 37 P HA -0.166 nan 4.420 nan 0.000 0.218 37 P C 1.099 178.420 177.300 0.034 0.000 1.148 37 P CA 1.715 64.832 63.100 0.028 0.000 0.822 37 P CB 0.017 31.705 31.700 -0.020 0.000 0.784 38 A N -1.617 121.209 122.820 0.011 0.000 2.238 38 A HA 0.103 4.423 4.320 0.000 0.000 0.210 38 A C 0.877 178.420 177.584 -0.068 0.000 1.179 38 A CA -0.049 51.975 52.037 -0.020 0.000 0.827 38 A CB -0.886 18.095 19.000 -0.032 0.000 0.856 38 A HN 0.092 nan 8.150 nan 0.000 0.488 39 L N 1.628 122.786 121.223 -0.108 0.000 2.485 39 L HA 0.183 4.523 4.340 0.000 0.000 0.275 39 L C 1.110 177.855 176.870 -0.208 0.000 1.207 39 L CA 0.048 54.691 54.840 -0.329 0.000 0.855 39 L CB 0.600 42.227 42.059 -0.720 0.000 1.114 39 L HN 0.439 nan 8.230 nan 0.000 0.485 40 T N -1.411 113.000 114.554 -0.239 0.000 2.937 40 T HA 0.233 4.583 4.350 0.000 0.000 0.283 40 T C 0.821 175.568 174.700 0.078 0.000 1.012 40 T CA -0.893 61.188 62.100 -0.031 0.000 0.997 40 T CB 1.719 70.562 68.868 -0.042 0.000 1.136 40 T HN 0.635 nan 8.240 nan 0.000 0.551 41 K N 0.294 120.797 120.400 0.172 0.000 2.063 41 K HA -0.165 4.155 4.320 0.000 0.000 0.208 41 K C 1.900 178.575 176.600 0.125 0.000 1.048 41 K CA 1.772 58.193 56.287 0.223 0.000 0.928 41 K CB -0.150 32.423 32.500 0.122 0.000 0.713 41 K HN 0.704 nan 8.250 nan 0.000 0.442 42 E N 1.096 121.314 120.200 0.029 0.000 2.150 42 E HA -0.193 4.157 4.350 0.000 0.000 0.193 42 E C 1.481 178.033 176.600 -0.080 0.000 0.985 42 E CA 1.098 57.488 56.400 -0.018 0.000 0.814 42 E CB -0.354 29.326 29.700 -0.033 0.000 0.752 42 E HN 0.473 nan 8.360 nan 0.000 0.466 43 D N 0.500 120.799 120.400 -0.169 0.000 2.123 43 D HA -0.075 4.565 4.640 0.000 0.000 0.200 43 D C 1.888 177.983 176.300 -0.341 0.000 0.976 43 D CA 0.667 54.479 54.000 -0.314 0.000 0.831 43 D CB -0.433 40.094 40.800 -0.455 0.000 0.974 43 D HN 0.144 nan 8.370 nan 0.000 0.469 44 F N 1.217 121.094 119.950 -0.121 0.000 2.171 44 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 44 F C 2.542 178.279 175.800 -0.104 0.000 1.090 44 F CA 0.454 58.390 58.000 -0.107 0.000 1.293 44 F CB -0.856 38.134 39.000 -0.016 0.000 1.013 44 F HN -0.173 nan 8.300 nan 0.000 0.486 45 V N -0.258 119.710 119.914 0.092 0.000 2.343 45 V HA -0.284 3.836 4.120 0.000 0.000 0.247 45 V C 2.344 178.427 176.094 -0.019 0.000 1.051 45 V CA 2.125 64.451 62.300 0.042 0.000 1.036 45 V CB -0.593 31.249 31.823 0.031 0.000 0.654 45 V HN 0.333 nan 8.190 nan 0.000 0.451 46 E N -0.007 120.139 120.200 -0.089 0.000 2.153 46 E HA -0.166 4.184 4.350 0.000 0.000 0.194 46 E C 1.906 178.369 176.600 -0.227 0.000 0.988 46 E CA 0.897 57.211 56.400 -0.143 0.000 0.811 46 E CB -0.063 29.520 29.700 -0.194 0.000 0.746 46 E HN 0.578 nan 8.360 nan 0.000 0.466 47 L N -0.559 120.490 121.223 -0.289 0.000 2.599 47 L HA 0.143 4.483 4.340 0.000 0.000 0.230 47 L C 1.376 178.231 176.870 -0.026 0.000 1.141 47 L CA 0.479 55.109 54.840 -0.350 0.000 0.877 47 L CB 0.081 41.729 42.059 -0.686 0.000 1.009 47 L HN 0.397 nan 8.230 nan 0.000 0.447 48 G N -0.195 108.625 108.800 0.033 0.000 2.157 48 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 48 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 48 G C 0.248 175.241 174.900 0.154 0.000 0.982 48 G CA -0.004 45.184 45.100 0.147 0.000 0.650 48 G HN 0.114 nan 8.290 nan 0.000 0.527 49 V N 2.773 122.711 119.914 0.041 0.000 2.222 49 V HA 0.356 4.476 4.120 0.000 0.000 0.253 49 V C 1.750 177.885 176.094 0.069 0.000 1.210 49 V CA 0.894 63.176 62.300 -0.030 0.000 1.079 49 V CB -0.063 31.738 31.823 -0.037 0.000 1.265 49 V HN 0.616 nan 8.190 nan 0.000 0.494 50 T N 0.903 115.518 114.554 0.102 0.000 3.035 50 T HA 0.090 4.440 4.350 0.000 0.000 0.259 50 T C 0.934 175.647 174.700 0.022 0.000 1.078 50 T CA 0.120 62.258 62.100 0.063 0.000 1.132 50 T CB 0.087 68.996 68.868 0.068 0.000 0.900 50 T HN 0.487 nan 8.240 nan 0.000 0.480 51 R N 1.208 121.710 120.500 0.003 0.000 2.267 51 R HA 0.401 4.741 4.340 0.000 0.000 0.319 51 R C 1.050 177.297 176.300 -0.088 0.000 1.067 51 R CA -0.356 55.677 56.100 -0.113 0.000 0.936 51 R CB 1.140 31.220 30.300 -0.368 0.000 1.006 51 R HN 0.014 nan 8.270 nan 0.000 0.452 52 V N 3.225 123.095 119.914 -0.073 0.000 2.392 52 V HA -0.224 3.896 4.120 0.000 0.000 0.249 52 V C 2.280 178.341 176.094 -0.054 0.000 1.059 52 V CA 2.406 64.675 62.300 -0.051 0.000 1.051 52 V CB -0.622 31.179 31.823 -0.038 0.000 0.658 52 V HN 1.105 nan 8.190 nan 0.000 0.455 53 G N -1.173 107.579 108.800 -0.079 0.000 2.418 53 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 53 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 53 G C 1.343 176.279 174.900 0.059 0.000 1.158 53 G CA 1.037 46.116 45.100 -0.034 0.000 0.771 53 G HN 0.648 nan 8.290 nan 0.000 0.545 54 H N -0.671 118.385 119.070 -0.023 0.000 2.389 54 H HA 0.067 4.623 4.556 0.000 0.000 0.299 54 H C 2.748 178.009 175.328 -0.112 0.000 1.081 54 H CA 0.674 56.706 56.048 -0.027 0.000 1.345 54 H CB 0.195 29.997 29.762 0.067 0.000 1.393 54 H HN 0.198 nan 8.280 nan 0.000 0.520 55 R N 0.965 121.445 120.500 -0.033 0.000 2.066 55 R HA -0.156 4.184 4.340 0.000 0.000 0.232 55 R C 2.163 178.327 176.300 -0.226 0.000 1.131 55 R CA 1.494 57.441 56.100 -0.255 0.000 0.955 55 R CB 0.065 30.241 30.300 -0.207 0.000 0.851 55 R HN 0.163 nan 8.270 nan 0.000 0.432 56 E N 0.706 120.845 120.200 -0.102 0.000 2.153 56 E HA -0.142 4.208 4.350 0.000 0.000 0.194 56 E C 1.477 178.054 176.600 -0.038 0.000 0.988 56 E CA 1.259 57.622 56.400 -0.062 0.000 0.811 56 E CB -0.204 29.479 29.700 -0.028 0.000 0.746 56 E HN 0.261 nan 8.360 nan 0.000 0.466 57 N N -0.098 118.587 118.700 -0.025 0.000 2.244 57 N HA -0.061 4.679 4.740 0.000 0.000 0.183 57 N C 1.791 177.283 175.510 -0.029 0.000 1.016 57 N CA 0.853 53.893 53.050 -0.016 0.000 0.866 57 N CB -0.072 38.407 38.487 -0.013 0.000 0.980 57 N HN 0.297 nan 8.380 nan 0.000 0.430 58 I N 0.745 121.272 120.570 -0.072 0.000 2.202 58 I HA -0.226 3.944 4.170 0.000 0.000 0.242 58 I C 2.386 178.569 176.117 0.110 0.000 1.091 58 I CA 0.978 62.273 61.300 -0.007 0.000 1.368 58 I CB -0.217 37.718 38.000 -0.109 0.000 1.058 58 I HN 0.095 nan 8.210 nan 0.000 0.410 59 E N 1.663 121.859 120.200 -0.007 0.000 2.058 59 E HA -0.250 4.100 4.350 0.000 0.000 0.194 59 E C 2.236 178.892 176.600 0.094 0.000 0.997 59 E CA 1.609 58.043 56.400 0.058 0.000 0.801 59 E CB -0.090 29.615 29.700 0.008 0.000 0.746 59 E HN 0.249 nan 8.360 nan 0.000 0.450 60 R N 0.149 120.690 120.500 0.068 0.000 2.094 60 R HA -0.149 4.191 4.340 0.000 0.000 0.239 60 R C 2.546 178.923 176.300 0.128 0.000 1.137 60 R CA 1.573 57.719 56.100 0.077 0.000 0.943 60 R CB -0.720 29.611 30.300 0.053 0.000 0.850 60 R HN 0.319 nan 8.270 nan 0.000 0.433 61 A N 1.359 124.292 122.820 0.187 0.000 1.892 61 A HA -0.190 4.130 4.320 0.000 0.000 0.218 61 A C 2.190 179.973 177.584 0.332 0.000 1.188 61 A CA 1.350 53.580 52.037 0.321 0.000 0.631 61 A CB -0.724 18.567 19.000 0.484 0.000 0.822 61 A HN 0.200 nan 8.150 nan 0.000 0.447 62 L N -1.514 119.896 121.223 0.313 0.000 1.933 62 L HA -0.289 4.051 4.340 0.000 0.000 0.220 62 L C 2.752 179.650 176.870 0.047 0.000 1.078 62 L CA 2.120 57.035 54.840 0.126 0.000 0.773 62 L CB -0.602 41.536 42.059 0.131 0.000 0.890 62 L HN 0.375 nan 8.230 nan 0.000 0.434 63 R N -0.289 120.246 120.500 0.059 0.000 2.196 63 R HA -0.276 4.064 4.340 0.000 0.000 0.259 63 R C 1.756 178.069 176.300 0.021 0.000 1.154 63 R CA 1.744 57.863 56.100 0.032 0.000 0.976 63 R CB 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