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 2fcq_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.805 176.870 -0.109 0.000 0.000 1 L CA 0.000 54.794 54.840 -0.077 0.000 0.000 1 L CB 0.000 42.015 42.059 -0.074 0.000 0.000 2 Q N 2.395 122.102 119.800 -0.156 0.000 2.331 2 Q HA 0.650 4.990 4.340 -0.000 0.000 0.249 2 Q C -1.976 173.804 176.000 -0.366 0.000 0.913 2 Q CA -0.547 55.115 55.803 -0.235 0.000 0.874 2 Q CB 1.699 30.298 28.738 -0.231 0.000 1.384 2 Q HN 0.618 nan 8.270 nan 0.000 0.427 3 I N -0.422 119.923 120.570 -0.376 0.000 2.740 3 I HA 0.656 4.825 4.170 -0.000 0.000 0.303 3 I C -1.041 174.808 176.117 -0.447 0.000 1.044 3 I CA -1.114 59.947 61.300 -0.398 0.000 1.064 3 I CB 1.560 39.422 38.000 -0.229 0.000 1.249 3 I HN 0.358 nan 8.210 nan 0.000 0.433 4 F N 2.807 122.735 119.950 -0.037 0.000 2.408 4 F HA 0.698 5.225 4.527 -0.000 0.000 0.325 4 F C 0.088 175.857 175.800 -0.053 0.000 1.082 4 F CA -0.888 57.089 58.000 -0.039 0.000 1.032 4 F CB 1.821 40.803 39.000 -0.031 0.000 1.259 4 F HN 0.120 nan 8.300 nan 0.000 0.503 5 V N 1.762 121.756 119.914 0.134 0.000 2.559 5 V HA 0.147 4.267 4.120 -0.000 0.000 0.289 5 V C -0.399 175.678 176.094 -0.027 0.000 1.036 5 V CA -1.287 61.028 62.300 0.025 0.000 0.887 5 V CB 1.485 33.312 31.823 0.007 0.000 1.022 5 V HN 0.638 nan 8.190 nan 0.000 0.442 6 K N 3.820 124.139 120.400 -0.134 0.000 2.351 6 K HA 0.179 4.499 4.320 -0.000 0.000 0.287 6 K C 0.770 177.324 176.600 -0.076 0.000 1.068 6 K CA 0.126 56.312 56.287 -0.169 0.000 0.998 6 K CB 0.539 32.790 32.500 -0.414 0.000 0.968 6 K HN 0.898 nan 8.250 nan 0.000 0.464 7 T N 0.784 115.318 114.554 -0.033 0.000 2.753 7 T HA 0.123 4.473 4.350 -0.000 0.000 0.309 7 T C 1.542 176.245 174.700 0.006 0.000 1.043 7 T CA -0.549 61.547 62.100 -0.007 0.000 0.964 7 T CB 0.376 69.243 68.868 -0.003 0.000 1.206 7 T HN 0.561 nan 8.240 nan 0.000 0.528 8 L N 0.601 121.831 121.223 0.011 0.000 2.622 8 L HA 0.076 4.416 4.340 -0.000 0.000 0.233 8 L C 2.258 179.136 176.870 0.014 0.000 1.156 8 L CA 0.840 55.690 54.840 0.017 0.000 0.866 8 L CB -0.828 41.240 42.059 0.014 0.000 0.980 8 L HN 0.893 nan 8.230 nan 0.000 0.448 9 T N -4.441 110.118 114.554 0.008 0.000 3.054 9 T HA 0.350 4.699 4.350 -0.000 0.000 0.255 9 T C 1.529 176.232 174.700 0.004 0.000 1.035 9 T CA 0.396 62.499 62.100 0.006 0.000 0.941 9 T CB 0.981 69.851 68.868 0.002 0.000 1.026 9 T HN 0.375 nan 8.240 nan 0.000 0.533 10 G N 2.081 110.883 108.800 0.004 0.000 2.268 10 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.240 10 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.240 10 G C 0.173 175.063 174.900 -0.018 0.000 1.010 10 G CA 0.193 45.292 45.100 -0.002 0.000 0.618 10 G HN 0.766 nan 8.290 nan 0.000 0.516 11 K N 1.392 121.784 120.400 -0.015 0.000 2.469 11 K HA 0.339 4.659 4.320 -0.000 0.000 0.274 11 K C -0.726 175.859 176.600 -0.025 0.000 0.983 11 K CA 1.087 57.363 56.287 -0.018 0.000 0.974 11 K CB 0.055 32.550 32.500 -0.008 0.000 0.913 11 K HN 0.125 nan 8.250 nan 0.000 0.493 12 T N 5.569 120.107 114.554 -0.026 0.000 2.864 12 T HA 0.293 4.643 4.350 -0.000 0.000 0.310 12 T C -0.093 174.629 174.700 0.036 0.000 1.040 12 T CA -0.676 61.415 62.100 -0.016 0.000 0.977 12 T CB 0.065 68.897 68.868 -0.061 0.000 0.976 12 T HN 0.559 nan 8.240 nan 0.000 0.459 13 I N 0.779 121.379 120.570 0.050 0.000 2.474 13 I HA 0.474 4.643 4.170 -0.000 0.000 0.287 13 I C 0.217 176.409 176.117 0.125 0.000 1.048 13 I CA -0.495 60.845 61.300 0.067 0.000 1.383 13 I CB 0.641 38.660 38.000 0.031 0.000 1.412 13 I HN 0.283 nan 8.210 nan 0.000 0.531 14 T N 7.310 121.946 114.554 0.137 0.000 2.814 14 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 14 T C -0.179 174.505 174.700 -0.026 0.000 0.956 14 T CA -0.137 62.017 62.100 0.090 0.000 1.123 14 T CB 0.559 69.487 68.868 0.100 0.000 0.902 14 T HN 0.273 nan 8.240 nan 0.000 0.528 15 L N 3.707 124.868 121.223 -0.102 0.000 2.296 15 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 15 L C 0.166 176.959 176.870 -0.129 0.000 1.023 15 L CA -0.689 54.093 54.840 -0.096 0.000 0.812 15 L CB 1.507 43.514 42.059 -0.088 0.000 1.223 15 L HN 0.531 nan 8.230 nan 0.000 0.421 16 E N 3.430 123.575 120.200 -0.091 0.000 2.152 16 E HA 0.507 4.857 4.350 -0.000 0.000 0.285 16 E C -0.973 175.581 176.600 -0.077 0.000 1.043 16 E CA -0.318 56.029 56.400 -0.088 0.000 0.839 16 E CB 0.702 30.365 29.700 -0.062 0.000 1.069 16 E HN 0.334 nan 8.360 nan 0.000 0.399 17 V N 0.819 120.681 119.914 -0.086 0.000 3.141 17 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 17 V C -0.442 175.615 176.094 -0.061 0.000 1.157 17 V CA -1.075 61.182 62.300 -0.072 0.000 1.041 17 V CB 1.871 33.642 31.823 -0.086 0.000 1.071 17 V HN 0.632 nan 8.190 nan 0.000 0.441 18 E N 1.929 122.101 120.200 -0.047 0.000 2.191 18 E HA 0.438 4.787 4.350 -0.000 0.000 0.274 18 E C -2.164 174.415 176.600 -0.036 0.000 0.948 18 E CA -2.038 54.340 56.400 -0.037 0.000 0.802 18 E CB 2.078 31.762 29.700 -0.027 0.000 1.137 18 E HN 0.583 nan 8.360 nan 0.000 0.397 19 P HA -0.068 nan 4.420 nan 0.000 0.230 19 P C 0.280 177.572 177.300 -0.013 0.000 1.158 19 P CA 0.816 63.901 63.100 -0.026 0.000 0.769 19 P CB 0.323 32.011 31.700 -0.021 0.000 0.807 20 S N -0.577 115.116 115.700 -0.012 0.000 2.588 20 S HA 0.150 4.620 4.470 -0.000 0.000 0.245 20 S C 0.181 174.779 174.600 -0.003 0.000 1.021 20 S CA -0.338 57.859 58.200 -0.004 0.000 1.006 20 S CB -0.287 62.909 63.200 -0.006 0.000 0.830 20 S HN 0.054 nan 8.310 nan 0.000 0.468 21 D N 3.605 124.000 120.400 -0.009 0.000 2.350 21 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 21 D C 0.758 177.060 176.300 0.004 0.000 1.119 21 D CA 0.353 54.347 54.000 -0.009 0.000 0.886 21 D CB 1.091 41.877 40.800 -0.024 0.000 1.195 21 D HN 0.306 nan 8.370 nan 0.000 0.437 22 T N -0.270 114.289 114.554 0.009 0.000 2.828 22 T HA 0.147 4.497 4.350 -0.000 0.000 0.290 22 T C 1.804 176.513 174.700 0.016 0.000 1.019 22 T CA -0.843 61.273 62.100 0.026 0.000 1.031 22 T CB 0.706 69.588 68.868 0.023 0.000 1.001 22 T HN 0.110 nan 8.240 nan 0.000 0.531 23 I N 0.396 120.984 120.570 0.030 0.000 2.208 23 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 23 I C 2.565 178.675 176.117 -0.011 0.000 1.097 23 I CA 1.413 62.706 61.300 -0.011 0.000 1.363 23 I CB -1.650 36.338 38.000 -0.020 0.000 1.051 23 I HN 0.852 nan 8.210 nan 0.000 0.413 24 E N 1.175 121.378 120.200 0.004 0.000 2.118 24 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 24 E C 1.912 178.509 176.600 -0.005 0.000 0.992 24 E CA 1.508 57.908 56.400 0.001 0.000 0.804 24 E CB 0.009 29.714 29.700 0.008 0.000 0.741 24 E HN 0.393 nan 8.360 nan 0.000 0.458 25 N N -0.585 118.111 118.700 -0.006 0.000 2.166 25 N HA -0.127 4.612 4.740 -0.000 0.000 0.186 25 N C 1.656 177.154 175.510 -0.020 0.000 1.019 25 N CA 1.109 54.152 53.050 -0.012 0.000 0.856 25 N CB -0.254 38.225 38.487 -0.012 0.000 0.993 25 N HN 0.047 nan 8.380 nan 0.000 0.426 26 V N 1.262 121.160 119.914 -0.027 0.000 2.358 26 V HA -0.193 3.926 4.120 -0.000 0.000 0.246 26 V C 2.036 178.112 176.094 -0.030 0.000 1.047 26 V CA 1.466 63.744 62.300 -0.037 0.000 1.035 26 V CB -0.352 31.439 31.823 -0.054 0.000 0.658 26 V HN 0.313 nan 8.190 nan 0.000 0.452 27 K N 0.449 120.835 120.400 -0.024 0.000 2.103 27 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 27 K C 2.182 178.775 176.600 -0.013 0.000 1.048 27 K CA 1.569 57.846 56.287 -0.017 0.000 0.930 27 K CB -0.388 32.105 32.500 -0.013 0.000 0.716 27 K HN 0.484 nan 8.250 nan 0.000 0.444 28 A N 1.428 124.241 122.820 -0.012 0.000 2.067 28 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 28 A C 1.744 179.321 177.584 -0.012 0.000 1.156 28 A CA 1.023 53.054 52.037 -0.010 0.000 0.683 28 A CB -0.088 18.907 19.000 -0.008 0.000 0.808 28 A HN 0.150 nan 8.150 nan 0.000 0.455 29 K N -0.226 120.164 120.400 -0.016 0.000 2.007 29 K HA 0.004 4.323 4.320 -0.000 0.000 0.206 29 K C 1.727 178.318 176.600 -0.015 0.000 1.047 29 K CA 1.419 57.695 56.287 -0.018 0.000 0.937 29 K CB -0.384 32.100 32.500 -0.026 0.000 0.718 29 K HN 0.472 nan 8.250 nan 0.000 0.438 30 I N 1.725 122.285 120.570 -0.016 0.000 2.248 30 I HA -0.345 3.824 4.170 -0.000 0.000 0.248 30 I C 2.855 178.968 176.117 -0.007 0.000 1.107 30 I CA 1.347 62.641 61.300 -0.011 0.000 1.373 30 I CB -0.290 37.704 38.000 -0.011 0.000 1.055 30 I HN 0.315 nan 8.210 nan 0.000 0.418 31 Q N 0.672 120.468 119.800 -0.007 0.000 2.119 31 Q HA -0.231 4.108 4.340 -0.000 0.000 0.201 31 Q C 1.548 177.545 176.000 -0.004 0.000 0.972 31 Q CA 1.707 57.507 55.803 -0.005 0.000 0.847 31 Q CB 0.038 28.773 28.738 -0.005 0.000 0.903 31 Q HN 0.521 nan 8.270 nan 0.000 0.433 32 D N 0.159 120.556 120.400 -0.006 0.000 2.149 32 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 32 D C 1.702 178.000 176.300 -0.004 0.000 0.972 32 D CA 1.007 55.004 54.000 -0.005 0.000 0.835 32 D CB 0.061 40.857 40.800 -0.007 0.000 0.966 32 D HN 0.104 nan 8.370 nan 0.000 0.476 33 K N 0.493 120.890 120.400 -0.005 0.000 1.995 33 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 33 K C 1.866 178.465 176.600 -0.001 0.000 1.041 33 K CA 0.982 57.267 56.287 -0.003 0.000 0.942 33 K CB 0.240 32.738 32.500 -0.003 0.000 0.731 33 K HN -0.175 nan 8.250 nan 0.000 0.439 34 E N -1.244 118.955 120.200 -0.001 0.000 2.190 34 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 34 E C 0.987 177.587 176.600 0.000 0.000 0.978 34 E CA 1.000 57.400 56.400 -0.000 0.000 0.839 34 E CB 0.642 30.342 29.700 0.000 0.000 0.787 34 E HN 0.575 nan 8.360 nan 0.000 0.473 35 G N 1.430 110.229 108.800 -0.001 0.000 2.159 35 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.227 35 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.227 35 G C 0.252 175.152 174.900 0.000 0.000 0.986 35 G CA 0.123 45.223 45.100 -0.000 0.000 0.651 35 G HN 0.204 nan 8.290 nan 0.000 0.523 36 I N 2.573 123.143 120.570 0.000 0.000 2.337 36 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 36 I C -1.820 174.297 176.117 0.000 0.000 1.046 36 I CA -2.197 59.103 61.300 0.001 0.000 1.324 36 I CB 1.044 39.045 38.000 0.002 0.000 1.409 36 I HN -0.148 nan 8.210 nan 0.000 0.494 37 P HA -0.008 nan 4.420 nan 0.000 0.264 37 P C -1.976 175.324 177.300 -0.000 0.000 1.183 37 P CA -0.796 62.304 63.100 0.000 0.000 0.763 37 P CB 0.044 31.745 31.700 0.001 0.000 0.807 38 P HA -0.256 nan 4.420 nan 0.000 0.217 38 P C 1.054 178.354 177.300 0.000 0.000 1.162 38 P CA 1.808 64.907 63.100 -0.002 0.000 0.901 38 P CB -0.338 31.361 31.700 -0.002 0.000 0.793 39 D N -0.848 119.553 120.400 0.002 0.000 2.348 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 39 D C 1.321 177.623 176.300 0.003 0.000 0.970 39 D CA 0.735 54.737 54.000 0.003 0.000 0.889 39 D CB -0.593 40.209 40.800 0.004 0.000 0.912 39 D HN 0.337 nan 8.370 nan 0.000 0.524 40 Q N -0.037 119.765 119.800 0.003 0.000 2.444 40 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 40 Q C 0.335 176.338 176.000 0.005 0.000 0.948 40 Q CA 0.263 56.069 55.803 0.004 0.000 0.946 40 Q CB 0.343 29.084 28.738 0.004 0.000 1.027 40 Q HN 0.450 nan 8.270 nan 0.000 0.513 41 Q N 0.856 120.658 119.800 0.003 0.000 2.222 41 Q HA 0.437 4.777 4.340 -0.000 0.000 0.252 41 Q C -0.585 175.417 176.000 0.004 0.000 0.926 41 Q CA -0.412 55.393 55.803 0.004 0.000 0.899 41 Q CB 1.798 30.536 28.738 -0.000 0.000 1.250 41 Q HN 0.006 nan 8.270 nan 0.000 0.441 42 R N 2.449 122.954 120.500 0.007 0.000 2.561 42 R HA 0.531 4.871 4.340 -0.000 0.000 0.297 42 R C -1.732 174.573 176.300 0.008 0.000 0.969 42 R CA -0.503 55.600 56.100 0.005 0.000 0.879 42 R CB 0.957 31.262 30.300 0.009 0.000 1.178 42 R HN 0.587 nan 8.270 nan 0.000 0.445 43 L N 5.272 126.491 121.223 -0.006 0.000 2.322 43 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 43 L C -0.587 176.286 176.870 0.004 0.000 1.014 43 L CA -1.045 53.793 54.840 -0.003 0.000 0.815 43 L CB 1.901 43.937 42.059 -0.039 0.000 1.247 43 L HN 0.503 nan 8.230 nan 0.000 0.421 44 I N 3.261 123.868 120.570 0.060 0.000 2.433 44 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 44 I C -0.861 175.366 176.117 0.183 0.000 1.001 44 I CA -0.425 60.924 61.300 0.081 0.000 1.119 44 I CB 1.698 39.738 38.000 0.066 0.000 1.289 44 I HN 0.363 nan 8.210 nan 0.000 0.438 45 F N 5.613 125.545 119.950 -0.029 0.000 2.539 45 F HA 0.653 5.179 4.527 -0.000 0.000 0.328 45 F C 0.633 176.447 175.800 0.022 0.000 1.148 45 F CA -0.933 57.070 58.000 0.005 0.000 0.940 45 F CB 1.453 40.437 39.000 -0.026 0.000 1.194 45 F HN 0.722 nan 8.300 nan 0.000 0.438 46 A N 4.160 126.737 122.820 -0.404 0.000 2.610 46 A HA 0.149 4.468 4.320 -0.000 0.000 0.299 46 A C 1.754 179.228 177.584 -0.183 0.000 1.487 46 A CA 1.554 53.347 52.037 -0.408 0.000 0.743 46 A CB -2.011 16.568 19.000 -0.702 0.000 1.070 46 A HN 2.659 nan 8.150 nan 0.000 0.439 47 G N -1.282 107.457 108.800 -0.102 0.000 2.458 47 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.237 47 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.237 47 G C 0.396 175.290 174.900 -0.010 0.000 1.113 47 G CA 1.078 46.146 45.100 -0.053 0.000 0.655 47 G HN 1.185 nan 8.290 nan 0.000 0.513 48 K N 1.647 122.058 120.400 0.019 0.000 2.339 48 K HA 0.276 4.596 4.320 -0.000 0.000 0.286 48 K C 0.555 177.186 176.600 0.052 0.000 1.050 48 K CA -0.221 56.110 56.287 0.074 0.000 0.956 48 K CB 0.722 33.327 32.500 0.174 0.000 0.990 48 K HN 0.469 nan 8.250 nan 0.000 0.475 49 Q N 4.110 123.935 119.800 0.042 0.000 2.304 49 Q HA 0.125 4.464 4.340 -0.000 0.000 0.260 49 Q C -0.694 175.286 176.000 -0.033 0.000 0.965 49 Q CA -0.273 55.535 55.803 0.008 0.000 0.898 49 Q CB 0.606 29.355 28.738 0.019 0.000 1.196 49 Q HN 0.472 nan 8.270 nan 0.000 0.402 50 L N 3.598 124.726 121.223 -0.159 0.000 2.371 50 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 50 L C 0.006 176.803 176.870 -0.121 0.000 1.124 50 L CA -0.528 54.067 54.840 -0.408 0.000 0.816 50 L CB 0.806 42.553 42.059 -0.520 0.000 1.129 50 L HN 0.562 nan 8.230 nan 0.000 0.448 51 E N 1.401 121.629 120.200 0.046 0.000 2.171 51 E HA 0.146 4.496 4.350 -0.000 0.000 0.271 51 E C -0.176 176.480 176.600 0.093 0.000 0.916 51 E CA -0.637 55.827 56.400 0.107 0.000 0.774 51 E CB 1.761 31.564 29.700 0.172 0.000 1.128 51 E HN 0.452 nan 8.360 nan 0.000 0.403 52 D N 2.785 123.215 120.400 0.050 0.000 2.192 52 D HA -0.192 4.448 4.640 -0.000 0.000 0.189 52 D C 1.724 178.055 176.300 0.053 0.000 1.007 52 D CA 2.179 56.200 54.000 0.037 0.000 0.859 52 D CB -0.127 40.688 40.800 0.025 0.000 0.936 52 D HN 0.729 nan 8.370 nan 0.000 0.447 53 G N -0.629 108.208 108.800 0.062 0.000 2.484 53 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 53 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 53 G C 1.054 175.997 174.900 0.072 0.000 1.130 53 G CA 0.057 45.190 45.100 0.054 0.000 0.784 53 G HN 0.127 nan 8.290 nan 0.000 0.543 54 R N -0.027 120.550 120.500 0.129 0.000 2.580 54 R HA 0.540 4.880 4.340 -0.000 0.000 0.267 54 R C 0.631 177.036 176.300 0.174 0.000 1.125 54 R CA 0.140 56.319 56.100 0.133 0.000 1.188 54 R CB 0.608 30.979 30.300 0.119 0.000 1.155 54 R HN 0.191 nan 8.270 nan 0.000 0.586 55 T N -2.118 112.513 114.554 0.128 0.000 2.950 55 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 55 T C 1.439 176.246 174.700 0.178 0.000 1.035 55 T CA -0.921 61.245 62.100 0.110 0.000 1.028 55 T CB 0.739 69.632 68.868 0.041 0.000 1.109 55 T HN 0.343 nan 8.240 nan 0.000 0.514 56 L N 0.959 122.243 121.223 0.101 0.000 2.042 56 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 56 L C 3.151 180.067 176.870 0.078 0.000 1.076 56 L CA 1.895 56.779 54.840 0.073 0.000 0.749 56 L CB -0.961 41.082 42.059 -0.026 0.000 0.893 56 L HN 0.960 nan 8.230 nan 0.000 0.432 57 S N 0.144 115.865 115.700 0.036 0.000 2.368 57 S HA -0.272 4.198 4.470 -0.000 0.000 0.226 57 S C 1.671 176.273 174.600 0.004 0.000 1.044 57 S CA 2.011 60.221 58.200 0.017 0.000 1.062 57 S CB -0.357 62.843 63.200 -0.000 0.000 0.931 57 S HN 0.420 nan 8.310 nan 0.000 0.440 58 D N -0.214 120.163 120.400 -0.039 0.000 2.228 58 D HA -0.099 4.540 4.640 -0.000 0.000 0.203 58 D C 0.983 177.091 176.300 -0.321 0.000 0.988 58 D CA 1.214 55.094 54.000 -0.201 0.000 0.864 58 D CB -0.258 40.356 40.800 -0.311 0.000 0.928 58 D HN 0.676 nan 8.370 nan 0.000 0.469 59 Y N -0.398 119.923 120.300 0.035 0.000 2.458 59 Y HA 0.155 4.705 4.550 -0.000 0.000 0.256 59 Y C 0.438 176.415 175.900 0.127 0.000 1.159 59 Y CA -0.510 57.644 58.100 0.091 0.000 1.261 59 Y CB 0.226 38.747 38.460 0.102 0.000 1.119 59 Y HN -0.233 nan 8.280 nan 0.000 0.524 60 N N 1.349 120.150 118.700 0.169 0.000 2.726 60 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 60 N C -1.151 174.458 175.510 0.166 0.000 1.059 60 N CA 0.543 53.681 53.050 0.145 0.000 0.701 60 N CB -1.389 37.192 38.487 0.157 0.000 0.899 60 N HN 0.409 nan 8.380 nan 0.000 0.548 61 I N 1.656 122.232 120.570 0.011 0.000 2.442 61 I HA 0.103 4.273 4.170 -0.000 0.000 0.279 61 I C 1.255 177.301 176.117 -0.119 0.000 1.081 61 I CA -0.599 60.569 61.300 -0.219 0.000 1.197 61 I CB 0.558 38.234 38.000 -0.540 0.000 1.394 61 I HN 0.202 nan 8.210 nan 0.000 0.488 62 Q N 5.956 125.743 119.800 -0.023 0.000 2.225 62 Q HA 0.334 4.673 4.340 -0.000 0.000 0.177 62 Q C -0.203 175.773 176.000 -0.040 0.000 1.073 62 Q CA -0.942 54.850 55.803 -0.017 0.000 1.134 62 Q CB 0.566 29.318 28.738 0.023 0.000 1.210 62 Q HN 0.509 nan 8.270 nan 0.000 0.599 63 K N -0.585 119.795 120.400 -0.034 0.000 2.219 63 K HA 0.063 4.382 4.320 -0.000 0.000 0.258 63 K C -0.310 176.268 176.600 -0.036 0.000 1.008 63 K CA -0.038 56.208 56.287 -0.067 0.000 0.928 63 K CB 0.671 33.135 32.500 -0.060 0.000 0.983 63 K HN 0.796 nan 8.250 nan 0.000 0.484 64 E N -0.954 119.175 120.200 -0.118 0.000 3.680 64 E HA -0.222 4.128 4.350 -0.000 0.000 0.309 64 E C -0.573 176.133 176.600 0.177 0.000 0.793 64 E CA 0.881 57.294 56.400 0.021 0.000 1.083 64 E CB -1.137 28.709 29.700 0.243 0.000 1.548 64 E HN 0.716 nan 8.360 nan 0.000 0.456 65 S N -0.032 115.700 115.700 0.054 0.000 2.580 65 S HA 0.239 4.709 4.470 -0.000 0.000 0.266 65 S C 0.239 174.937 174.600 0.165 0.000 1.354 65 S CA 0.381 58.658 58.200 0.127 0.000 1.008 65 S CB 1.111 64.273 63.200 -0.063 0.000 0.898 65 S HN 0.203 nan 8.310 nan 0.000 0.555 66 T N 2.457 117.169 114.554 0.263 0.000 2.991 66 T HA 0.434 4.784 4.350 -0.000 0.000 0.303 66 T C -1.012 173.837 174.700 0.248 0.000 1.015 66 T CA -0.541 61.704 62.100 0.241 0.000 1.007 66 T CB 0.533 69.543 68.868 0.237 0.000 1.034 66 T HN 0.374 nan 8.240 nan 0.000 0.446 67 L N 3.562 124.860 121.223 0.124 0.000 2.305 67 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 67 L C 0.285 177.203 176.870 0.080 0.000 1.013 67 L CA -1.035 53.889 54.840 0.139 0.000 0.819 67 L CB 0.923 43.002 42.059 0.033 0.000 1.227 67 L HN 0.587 nan 8.230 nan 0.000 0.417 68 H N 3.898 123.019 119.070 0.084 0.000 2.819 68 H HA 0.144 4.699 4.556 -0.000 0.000 0.303 68 H C -0.409 174.938 175.328 0.032 0.000 1.058 68 H CA -0.466 55.612 56.048 0.050 0.000 1.471 68 H CB 2.164 31.951 29.762 0.041 0.000 1.480 68 H HN 0.292 nan 8.280 nan 0.000 0.517 69 L N 5.390 126.668 121.223 0.092 0.000 2.290 69 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 69 L C -0.800 176.108 176.870 0.063 0.000 1.078 69 L CA -0.254 54.620 54.840 0.058 0.000 0.815 69 L CB 0.815 42.890 42.059 0.026 0.000 1.162 69 L HN 0.242 nan 8.230 nan 0.000 0.435 70 V N 5.692 125.634 119.914 0.047 0.000 2.581 70 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 70 V C -0.192 175.916 176.094 0.023 0.000 1.041 70 V CA -0.871 61.451 62.300 0.036 0.000 0.907 70 V CB 1.714 33.555 31.823 0.031 0.000 0.994 70 V HN 0.702 nan 8.190 nan 0.000 0.442 71 L N 4.510 125.745 121.223 0.019 0.000 2.360 71 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 71 L C 0.365 177.242 176.870 0.011 0.000 1.121 71 L CA 0.482 55.330 54.840 0.013 0.000 0.845 71 L CB 0.562 42.629 42.059 0.012 0.000 1.143 71 L HN 0.683 nan 8.230 nan 0.000 0.452 72 R N 4.563 125.068 120.500 0.009 0.000 2.457 72 R HA 0.786 5.126 4.340 -0.000 0.000 0.284 72 R C -1.257 175.047 176.300 0.007 0.000 1.024 72 R CA -0.434 55.670 56.100 0.008 0.000 1.025 72 R CB 0.692 30.996 30.300 0.007 0.000 1.063 72 R HN 0.752 nan 8.270 nan 0.000 0.493 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502