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 3ofq_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 0.585 120.988 120.400 0.004 0.000 1.839 2 K HA 0.712 5.032 4.320 0.000 0.000 0.311 2 K C 1.002 177.604 176.600 0.003 0.000 1.042 2 K CA 0.243 56.531 56.287 0.003 0.000 0.518 2 K CB -0.028 32.474 32.500 0.002 0.000 3.438 2 K HN -0.043 nan 8.250 nan 0.000 1.216 3 A N 1.065 123.887 122.820 0.002 0.000 2.115 3 A HA 0.073 4.393 4.320 0.000 0.000 0.211 3 A C 1.407 178.993 177.584 0.002 0.000 1.169 3 A CA 0.779 52.817 52.037 0.002 0.000 0.787 3 A CB -0.145 18.856 19.000 0.002 0.000 0.858 3 A HN 0.327 nan 8.150 nan 0.000 0.474 4 K N 1.306 121.707 120.400 0.002 0.000 2.286 4 K HA -0.090 4.230 4.320 0.000 0.000 0.203 4 K C 0.077 176.679 176.600 0.003 0.000 1.045 4 K CA 0.975 57.264 56.287 0.003 0.000 0.935 4 K CB 0.027 32.529 32.500 0.003 0.000 0.737 4 K HN 0.335 nan 8.250 nan 0.000 0.460 5 E N 0.985 121.187 120.200 0.003 0.000 2.127 5 E HA 0.221 4.571 4.350 0.000 0.000 0.262 5 E C -0.735 175.866 176.600 0.003 0.000 1.144 5 E CA 0.034 56.436 56.400 0.004 0.000 1.144 5 E CB -0.144 29.559 29.700 0.004 0.000 1.297 5 E HN 0.161 nan 8.360 nan 0.000 0.469 6 L N 0.646 121.870 121.223 0.003 0.000 2.676 6 L HA 0.320 4.660 4.340 0.000 0.000 0.262 6 L C 0.242 177.114 176.870 0.002 0.000 0.932 6 L CA -0.644 54.197 54.840 0.002 0.000 0.932 6 L CB 2.000 44.060 42.059 0.002 0.000 1.355 6 L HN 0.286 nan 8.230 nan 0.000 0.421 7 R N 2.633 123.134 120.500 0.002 0.000 3.322 7 R HA -0.117 4.223 4.340 0.000 0.000 0.266 7 R C -0.500 175.800 176.300 0.001 0.000 1.072 7 R CA 0.969 57.070 56.100 0.001 0.000 0.715 7 R CB -0.528 29.772 30.300 0.001 0.000 1.199 7 R HN 0.720 nan 8.270 nan 0.000 0.421 8 E N 1.341 121.542 120.200 0.001 0.000 3.898 8 E HA 0.155 4.505 4.350 0.000 0.000 0.219 8 E C -0.749 175.851 176.600 0.001 0.000 1.207 8 E CA -0.945 55.455 56.400 0.001 0.000 1.240 8 E CB 0.890 30.591 29.700 0.002 0.000 1.239 8 E HN 0.272 nan 8.360 nan 0.000 0.422 9 K N 0.399 120.799 120.400 0.001 0.000 6.357 9 K HA -0.202 4.118 4.320 0.000 0.000 0.664 9 K C 0.380 176.980 176.600 0.000 0.000 1.803 9 K CA 0.792 57.079 56.287 0.000 0.000 1.595 9 K CB -1.596 30.904 32.500 0.000 0.000 1.816 9 K HN 0.313 nan 8.250 nan 0.000 0.323 10 S N 2.483 118.183 115.700 0.000 0.000 2.419 10 S HA -0.115 4.355 4.470 0.000 0.000 0.235 10 S C 1.626 176.226 174.600 0.000 0.000 1.019 10 S CA 1.311 59.511 58.200 0.001 0.000 0.982 10 S CB 0.010 63.210 63.200 0.001 0.000 0.789 10 S HN 0.458 nan 8.310 nan 0.000 0.490 11 V N 1.647 121.561 119.914 -0.000 0.000 2.688 11 V HA -0.172 3.948 4.120 0.000 0.000 0.256 11 V C 2.244 178.337 176.094 -0.001 0.000 1.084 11 V CA 1.944 64.243 62.300 -0.001 0.000 1.103 11 V CB -0.754 31.068 31.823 -0.001 0.000 0.688 11 V HN 0.573 nan 8.190 nan 0.000 0.480 12 E N -0.546 119.654 120.200 -0.000 0.000 2.051 12 E HA -0.138 4.212 4.350 0.000 0.000 0.189 12 E C 2.243 178.843 176.600 0.000 0.000 0.979 12 E CA 0.714 57.114 56.400 -0.000 0.000 0.803 12 E CB -0.184 29.516 29.700 0.001 0.000 0.761 12 E HN 0.493 nan 8.360 nan 0.000 0.451 13 E N 1.079 121.280 120.200 0.001 0.000 2.187 13 E HA -0.215 4.135 4.350 0.000 0.000 0.199 13 E C 2.191 178.792 176.600 0.001 0.000 1.004 13 E CA 0.916 57.317 56.400 0.002 0.000 0.813 13 E CB -0.231 29.470 29.700 0.002 0.000 0.736 13 E HN 0.358 nan 8.360 nan 0.000 0.468 14 L N -0.024 121.199 121.223 -0.000 0.000 2.056 14 L HA -0.147 4.193 4.340 0.000 0.000 0.207 14 L C 1.595 178.463 176.870 -0.002 0.000 1.078 14 L CA 1.207 56.046 54.840 -0.001 0.000 0.749 14 L CB -0.517 41.541 42.059 -0.002 0.000 0.901 14 L HN 0.088 nan 8.230 nan 0.000 0.433 15 N N -1.117 117.582 118.700 -0.002 0.000 2.449 15 N HA -0.033 4.707 4.740 0.000 0.000 0.191 15 N C 1.228 176.737 175.510 -0.001 0.000 1.161 15 N CA 0.280 53.328 53.050 -0.003 0.000 0.863 15 N CB 0.276 38.761 38.487 -0.003 0.000 0.980 15 N HN 0.285 nan 8.380 nan 0.000 0.458 16 T N 0.699 115.253 114.554 0.001 0.000 2.818 16 T HA -0.030 4.320 4.350 0.000 0.000 0.246 16 T C 1.510 176.213 174.700 0.005 0.000 1.036 16 T CA 0.733 62.835 62.100 0.003 0.000 1.160 16 T CB -0.170 68.700 68.868 0.004 0.000 0.869 16 T HN 0.176 nan 8.240 nan 0.000 0.419 17 E N 1.193 121.396 120.200 0.005 0.000 2.338 17 E HA 0.004 4.354 4.350 0.000 0.000 0.197 17 E C 1.914 178.516 176.600 0.004 0.000 1.007 17 E CA 0.040 56.444 56.400 0.007 0.000 0.849 17 E CB -0.122 29.582 29.700 0.007 0.000 0.774 17 E HN 0.148 nan 8.360 nan 0.000 0.506 18 L N 0.474 121.697 121.223 -0.001 0.000 2.353 18 L HA -0.134 4.206 4.340 0.000 0.000 0.220 18 L C 1.071 177.937 176.870 -0.006 0.000 1.133 18 L CA 1.500 56.335 54.840 -0.008 0.000 0.798 18 L CB -0.032 42.021 42.059 -0.011 0.000 0.922 18 L HN 0.187 nan 8.230 nan 0.000 0.445 19 L N -1.353 119.871 121.223 0.002 0.000 2.906 19 L HA 0.176 4.516 4.340 0.000 0.000 0.255 19 L C 1.555 178.435 176.870 0.017 0.000 1.166 19 L CA 0.133 54.977 54.840 0.007 0.000 0.977 19 L CB -0.125 41.938 42.059 0.006 0.000 1.313 19 L HN 0.082 nan 8.230 nan 0.000 0.549 20 N N -0.136 118.574 118.700 0.018 0.000 2.182 20 N HA 0.062 4.802 4.740 0.000 0.000 0.186 20 N C 1.460 176.991 175.510 0.036 0.000 1.036 20 N CA 1.045 54.109 53.050 0.024 0.000 0.850 20 N CB -0.098 38.401 38.487 0.020 0.000 1.010 20 N HN 0.146 nan 8.380 nan 0.000 0.432 21 L N 0.677 121.922 121.223 0.037 0.000 2.627 21 L HA 0.118 4.458 4.340 0.000 0.000 0.233 21 L C 0.713 177.629 176.870 0.077 0.000 1.144 21 L CA -0.259 54.617 54.840 0.060 0.000 0.892 21 L CB -0.108 41.982 42.059 0.052 0.000 1.039 21 L HN 0.160 nan 8.230 nan 0.000 0.442 22 L N -0.192 121.059 121.223 0.047 0.000 2.360 22 L HA -0.059 4.281 4.340 0.000 0.000 0.161 22 L C 2.119 179.050 176.870 0.103 0.000 0.874 22 L CA 0.867 55.726 54.840 0.031 0.000 1.257 22 L CB -0.070 41.995 42.059 0.010 0.000 1.645 22 L HN 0.109 nan 8.230 nan 0.000 0.442 23 R N 0.125 120.677 120.500 0.086 0.000 2.193 23 R HA -0.108 4.232 4.340 0.000 0.000 0.229 23 R C 1.608 177.983 176.300 0.125 0.000 1.110 23 R CA 1.208 57.401 56.100 0.155 0.000 0.988 23 R CB -0.851 29.508 30.300 0.098 0.000 0.871 23 R HN 0.633 nan 8.270 nan 0.000 0.458 24 E N 0.488 120.736 120.200 0.081 0.000 2.482 24 E HA -0.124 4.226 4.350 0.000 0.000 0.196 24 E C 1.589 178.219 176.600 0.051 0.000 1.047 24 E CA 0.434 56.866 56.400 0.053 0.000 0.869 24 E CB 0.199 29.921 29.700 0.037 0.000 0.836 24 E HN 0.417 nan 8.360 nan 0.000 0.520 25 Q N -1.119 118.730 119.800 0.080 0.000 2.215 25 Q HA 0.033 4.373 4.340 0.000 0.000 0.257 25 Q C 1.347 177.401 176.000 0.089 0.000 0.792 25 Q CA -0.182 55.660 55.803 0.065 0.000 0.958 25 Q CB 0.205 28.980 28.738 0.060 0.000 1.158 25 Q HN 0.190 nan 8.270 nan 0.000 0.490 26 F N 1.197 121.144 119.950 -0.005 0.000 2.179 26 F HA 0.190 4.717 4.527 -0.000 0.000 0.292 26 F C 1.329 177.125 175.800 -0.006 0.000 1.089 26 F CA 1.638 59.635 58.000 -0.005 0.000 1.295 26 F CB 0.070 39.067 39.000 -0.004 0.000 1.041 26 F HN 0.057 nan 8.300 nan 0.000 0.487 27 N N 0.612 119.400 118.700 0.146 0.000 2.354 27 N HA -0.105 4.635 4.740 0.000 0.000 0.179 27 N C 1.990 177.470 175.510 -0.051 0.000 1.021 27 N CA 0.619 53.678 53.050 0.015 0.000 0.887 27 N CB -0.062 38.497 38.487 0.120 0.000 0.974 27 N HN 0.270 nan 8.380 nan 0.000 0.437 28 L N 1.472 122.682 121.223 -0.021 0.000 2.093 28 L HA -0.042 4.298 4.340 0.000 0.000 0.208 28 L C 1.203 178.027 176.870 -0.077 0.000 1.085 28 L CA 1.728 56.545 54.840 -0.038 0.000 0.755 28 L CB -0.396 41.655 42.059 -0.015 0.000 0.904 28 L HN 0.115 nan 8.230 nan 0.000 0.435 29 R N -0.695 119.738 120.500 -0.111 0.000 2.328 29 R HA 0.029 4.369 4.340 0.000 0.000 0.206 29 R C 1.385 177.554 176.300 -0.218 0.000 0.990 29 R CA 0.048 56.059 56.100 -0.147 0.000 1.085 29 R CB 0.027 30.240 30.300 -0.144 0.000 0.998 29 R HN 0.322 nan 8.270 nan 0.000 0.484 30 M N 0.074 119.545 119.600 -0.215 0.000 2.405 30 M HA 0.084 4.564 4.480 0.000 0.000 0.292 30 M C 0.260 176.490 176.300 -0.117 0.000 1.111 30 M CA 0.799 55.974 55.300 -0.209 0.000 0.979 30 M CB 0.635 33.087 32.600 -0.246 0.000 1.426 30 M HN 0.123 nan 8.290 nan 0.000 0.509 31 Q N -1.187 118.557 119.800 -0.094 0.000 2.280 31 Q HA 0.297 4.637 4.340 0.000 0.000 0.244 31 Q C 1.641 177.606 176.000 -0.058 0.000 0.847 31 Q CA 0.447 56.211 55.803 -0.065 0.000 0.945 31 Q CB 0.449 29.153 28.738 -0.056 0.000 1.115 31 Q HN 0.517 nan 8.270 nan 0.000 0.513 32 A N 0.867 123.648 122.820 -0.064 0.000 2.234 32 A HA -0.001 4.319 4.320 0.000 0.000 0.216 32 A C 1.743 179.299 177.584 -0.046 0.000 1.167 32 A CA 1.634 53.639 52.037 -0.053 0.000 0.698 32 A CB -0.231 18.736 19.000 -0.054 0.000 0.779 32 A HN 0.368 nan 8.150 nan 0.000 0.475 33 A N -1.896 120.894 122.820 -0.050 0.000 2.016 33 A HA 0.283 4.603 4.320 0.000 0.000 0.202 33 A C 1.922 179.484 177.584 -0.036 0.000 1.632 33 A CA 0.881 52.893 52.037 -0.042 0.000 0.891 33 A CB -0.448 18.524 19.000 -0.047 0.000 1.103 33 A HN 0.316 nan 8.150 nan 0.000 0.547 34 S N 0.507 116.183 115.700 -0.040 0.000 2.584 34 S HA 0.266 4.736 4.470 0.000 0.000 0.240 34 S C 1.162 175.745 174.600 -0.027 0.000 0.975 34 S CA 0.714 58.895 58.200 -0.031 0.000 0.949 34 S CB -0.847 62.334 63.200 -0.032 0.000 0.761 34 S HN 1.712 nan 8.310 nan 0.000 0.536 35 G N 1.867 110.649 108.800 -0.030 0.000 2.325 35 G HA2 -0.232 3.728 3.960 0.000 0.000 0.274 35 G HA3 -0.232 3.728 3.960 0.000 0.000 0.274 35 G C -0.448 174.436 174.900 -0.026 0.000 0.921 35 G CA -0.019 45.065 45.100 -0.027 0.000 1.340 35 G HN 0.528 nan 8.290 nan 0.000 0.447 36 Q N -0.622 119.159 119.800 -0.032 0.000 2.421 36 Q HA 0.702 5.042 4.340 0.000 0.000 0.280 36 Q C 0.406 176.384 176.000 -0.038 0.000 1.085 36 Q CA -1.277 54.508 55.803 -0.030 0.000 0.807 36 Q CB 2.271 30.992 28.738 -0.028 0.000 1.405 36 Q HN 0.666 nan 8.270 nan 0.000 0.419 37 L N 2.183 123.385 121.223 -0.035 0.000 3.092 37 L HA -0.284 4.056 4.340 0.000 0.000 0.617 37 L C 0.780 177.615 176.870 -0.059 0.000 1.006 37 L CA 0.228 55.040 54.840 -0.048 0.000 1.302 37 L CB -0.398 41.626 42.059 -0.059 0.000 1.573 37 L HN 0.889 nan 8.230 nan 0.000 0.771 38 Q N 0.943 120.715 119.800 -0.046 0.000 2.436 38 Q HA -0.125 4.215 4.340 0.000 0.000 0.209 38 Q C 0.403 176.363 176.000 -0.068 0.000 0.965 38 Q CA 0.586 56.364 55.803 -0.042 0.000 0.910 38 Q CB 0.085 28.812 28.738 -0.018 0.000 0.980 38 Q HN 0.539 nan 8.270 nan 0.000 0.491 39 Q N 0.522 120.249 119.800 -0.122 0.000 2.320 39 Q HA 0.010 4.350 4.340 0.000 0.000 0.262 39 Q C 0.605 176.400 176.000 -0.342 0.000 1.225 39 Q CA 0.146 55.771 55.803 -0.296 0.000 0.916 39 Q CB 0.557 29.011 28.738 -0.474 0.000 1.417 39 Q HN 0.083 nan 8.270 nan 0.000 0.462 40 S N 1.362 116.951 115.700 -0.185 0.000 2.428 40 S HA -0.147 4.323 4.470 0.000 0.000 0.230 40 S C 1.117 175.663 174.600 -0.090 0.000 1.014 40 S CA 1.103 59.245 58.200 -0.098 0.000 0.957 40 S CB -0.242 62.951 63.200 -0.012 0.000 0.784 40 S HN 0.890 nan 8.310 nan 0.000 0.499 41 H N 0.565 119.634 119.070 -0.002 0.000 2.567 41 H HA 0.255 4.811 4.556 0.000 0.000 0.276 41 H C 1.713 177.041 175.328 -0.000 0.000 1.016 41 H CA 0.340 56.387 56.048 -0.001 0.000 1.186 41 H CB -0.364 29.398 29.762 -0.000 0.000 1.351 41 H HN 0.264 nan 8.280 nan 0.000 0.605 42 L N -0.095 120.950 121.223 -0.297 0.000 2.005 42 L HA -0.167 4.173 4.340 0.000 0.000 0.207 42 L C 1.703 178.541 176.870 -0.053 0.000 1.072 42 L CA 0.824 55.561 54.840 -0.171 0.000 0.744 42 L CB -0.202 41.735 42.059 -0.203 0.000 0.895 42 L HN 0.310 nan 8.230 nan 0.000 0.433 43 L N 0.212 121.404 121.223 -0.051 0.000 1.978 43 L HA -0.318 4.022 4.340 0.000 0.000 0.218 43 L C 2.597 179.468 176.870 0.003 0.000 1.075 43 L CA 1.856 56.683 54.840 -0.021 0.000 0.767 43 L CB -1.505 40.541 42.059 -0.022 0.000 0.890 43 L HN 0.264 nan 8.230 nan 0.000 0.434 44 K N -0.347 120.064 120.400 0.017 0.000 2.032 44 K HA -0.203 4.117 4.320 0.000 0.000 0.218 44 K C 1.176 177.800 176.600 0.040 0.000 1.054 44 K CA 1.118 57.426 56.287 0.035 0.000 0.941 44 K CB -0.286 32.251 32.500 0.061 0.000 0.720 44 K HN 0.227 nan 8.250 nan 0.000 0.449 45 Q N -1.324 118.511 119.800 0.058 0.000 2.651 45 Q HA 0.085 4.425 4.340 0.000 0.000 0.224 45 Q C 0.774 176.795 176.000 0.035 0.000 1.094 45 Q CA 1.185 57.023 55.803 0.058 0.000 1.018 45 Q CB 0.524 29.318 28.738 0.093 0.000 1.292 45 Q HN 0.141 nan 8.270 nan 0.000 0.588 46 V N -2.148 117.786 119.914 0.033 0.000 1.622 46 V HA -0.408 3.712 4.120 0.000 0.000 0.058 46 V C 1.220 177.329 176.094 0.024 0.000 1.153 46 V CA 2.321 64.637 62.300 0.027 0.000 1.954 46 V CB -1.400 30.437 31.823 0.024 0.000 1.657 46 V HN 0.794 nan 8.190 nan 0.000 0.864 47 R N -0.206 120.308 120.500 0.024 0.000 1.776 47 R HA 0.278 4.618 4.340 0.000 0.000 0.146 47 R C 2.131 178.442 176.300 0.019 0.000 2.057 47 R CA 0.356 56.468 56.100 0.020 0.000 1.641 47 R CB -0.006 30.305 30.300 0.018 0.000 1.256 47 R HN 0.343 nan 8.270 nan 0.000 0.478 48 R N 0.993 121.504 120.500 0.018 0.000 2.224 48 R HA -0.237 4.103 4.340 0.000 0.000 0.255 48 R C 1.802 178.110 176.300 0.014 0.000 1.130 48 R CA 2.576 58.685 56.100 0.016 0.000 0.957 48 R CB -0.511 29.799 30.300 0.016 0.000 0.907 48 R HN 0.436 nan 8.270 nan 0.000 0.446 49 D N -0.591 119.818 120.400 0.016 0.000 2.149 49 D HA -0.118 4.522 4.640 0.000 0.000 0.198 49 D C 1.841 178.149 176.300 0.013 0.000 0.990 49 D CA 1.289 55.298 54.000 0.014 0.000 0.839 49 D CB -0.171 40.638 40.800 0.016 0.000 0.948 49 D HN 0.097 nan 8.370 nan 0.000 0.460 50 V N 1.323 121.246 119.914 0.014 0.000 2.594 50 V HA -0.194 3.926 4.120 0.000 0.000 0.253 50 V C 2.461 178.562 176.094 0.011 0.000 1.069 50 V CA 1.435 63.743 62.300 0.013 0.000 1.082 50 V CB -0.844 30.988 31.823 0.016 0.000 0.680 50 V HN 0.168 nan 8.190 nan 0.000 0.469 51 A N 0.252 123.078 122.820 0.011 0.000 2.131 51 A HA -0.202 4.118 4.320 0.000 0.000 0.220 51 A C 2.391 179.980 177.584 0.008 0.000 1.158 51 A CA 1.698 53.740 52.037 0.009 0.000 0.665 51 A CB -0.370 18.636 19.000 0.009 0.000 0.795 51 A HN 0.602 nan 8.150 nan 0.000 0.460 52 R N -1.100 119.405 120.500 0.008 0.000 2.105 52 R HA 0.047 4.387 4.340 0.000 0.000 0.214 52 R C 1.755 178.059 176.300 0.007 0.000 1.091 52 R CA 1.027 57.131 56.100 0.007 0.000 1.007 52 R CB -0.457 29.847 30.300 0.007 0.000 0.912 52 R HN 0.313 nan 8.270 nan 0.000 0.450 53 V N 1.927 121.846 119.914 0.007 0.000 2.794 53 V HA -0.249 3.871 4.120 0.000 0.000 0.260 53 V C 1.813 177.910 176.094 0.006 0.000 1.103 53 V CA 1.728 64.032 62.300 0.007 0.000 1.125 53 V CB -0.603 31.224 31.823 0.008 0.000 0.702 53 V HN 0.288 nan 8.190 nan 0.000 0.494 54 K N -0.569 119.835 120.400 0.006 0.000 2.157 54 K HA 0.035 4.355 4.320 0.000 0.000 0.207 54 K C 2.310 178.913 176.600 0.005 0.000 1.030 54 K CA 1.066 57.356 56.287 0.005 0.000 0.965 54 K CB -0.473 32.031 32.500 0.006 0.000 0.877 54 K HN 0.307 nan 8.250 nan 0.000 0.460 55 T N 3.035 117.592 114.554 0.005 0.000 2.505 55 T HA -0.196 4.154 4.350 0.000 0.000 0.259 55 T C 1.739 176.441 174.700 0.004 0.000 1.158 55 T CA 1.516 63.619 62.100 0.004 0.000 1.190 55 T CB -0.363 68.508 68.868 0.005 0.000 0.864 55 T HN 0.032 nan 8.240 nan 0.000 0.413 56 L N 0.970 122.195 121.223 0.004 0.000 2.129 56 L HA -0.054 4.287 4.340 0.000 0.000 0.212 56 L C 2.453 179.325 176.870 0.003 0.000 1.087 56 L CA 1.238 56.080 54.840 0.003 0.000 0.757 56 L CB -1.469 40.592 42.059 0.003 0.000 0.896 56 L HN 0.338 nan 8.230 nan 0.000 0.434 57 L N 0.070 121.295 121.223 0.003 0.000 2.275 57 L HA -0.176 4.164 4.340 0.000 0.000 0.215 57 L C 1.959 178.831 176.870 0.003 0.000 1.119 57 L CA 1.397 56.239 54.840 0.003 0.000 0.790 57 L CB -0.696 41.365 42.059 0.003 0.000 0.919 57 L HN 0.315 nan 8.230 nan 0.000 0.443 58 N N 0.657 119.358 118.700 0.003 0.000 2.250 58 N HA -0.165 4.575 4.740 0.000 0.000 0.181 58 N C 1.603 177.115 175.510 0.002 0.000 1.017 58 N CA 1.243 54.294 53.050 0.002 0.000 0.866 58 N CB -0.007 38.482 38.487 0.003 0.000 0.985 58 N HN 0.558 nan 8.380 nan 0.000 0.429 59 E N 0.565 120.766 120.200 0.002 0.000 2.463 59 E HA -0.171 4.179 4.350 0.000 0.000 0.201 59 E C 1.063 177.664 176.600 0.002 0.000 1.045 59 E CA 0.773 57.174 56.400 0.002 0.000 0.872 59 E CB -0.221 29.480 29.700 0.002 0.000 0.797 59 E HN 0.177 nan 8.360 nan 0.000 0.538 60 K N 1.451 121.852 120.400 0.002 0.000 2.706 60 K HA 0.125 4.445 4.320 0.000 0.000 0.217 60 K C -0.457 176.144 176.600 0.001 0.000 1.019 60 K CA 0.090 56.377 56.287 0.001 0.000 1.181 60 K CB -0.094 32.407 32.500 0.001 0.000 0.940 60 K HN 0.185 nan 8.250 nan 0.000 0.491 61 A N 0.197 123.018 122.820 0.001 0.000 2.302 61 A HA 0.486 4.806 4.320 0.000 0.000 0.295 61 A C 1.095 178.679 177.584 0.001 0.000 1.235 61 A CA 0.282 52.320 52.037 0.001 0.000 0.876 61 A CB 0.128 19.128 19.000 0.001 0.000 1.133 61 A HN 0.568 nan 8.150 nan 0.000 0.533 62 G N 1.508 110.308 108.800 0.001 0.000 2.498 62 G HA2 0.117 4.077 3.960 0.000 0.000 0.229 62 G HA3 0.117 4.077 3.960 0.000 0.000 0.229 62 G C 0.604 175.504 174.900 0.000 0.000 1.156 62 G CA 0.749 45.850 45.100 0.001 0.000 0.680 62 G HN 2.337 nan 8.290 nan 0.000 0.512 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 0.000 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