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 2i9z_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVTDVRLRKI QTDGRXKALV SITLDEAFVI HDLRVIEGNS GLFVAXPSKR DATA SEQUENCE TPDGEFRDIA HPINSDXRQE IQDAVXKVYD ETDEVI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.290 56.287 0.004 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 V N 4.162 124.081 119.914 0.008 0.000 2.372 3 V HA 0.104 4.226 4.120 0.003 0.000 0.261 3 V C 1.268 177.369 176.094 0.012 0.000 1.055 3 V CA 0.552 62.858 62.300 0.011 0.000 0.930 3 V CB 0.403 32.233 31.823 0.012 0.000 1.031 3 V HN 0.992 nan 8.190 nan 0.000 0.479 4 T N -0.345 114.217 114.554 0.012 0.000 3.015 4 T HA 0.159 4.511 4.350 0.003 0.000 0.250 4 T C 0.282 174.989 174.700 0.010 0.000 1.057 4 T CA 0.123 62.230 62.100 0.011 0.000 1.066 4 T CB 0.371 69.246 68.868 0.011 0.000 0.959 4 T HN 0.516 nan 8.240 nan 0.000 0.488 5 D N 0.015 120.421 120.400 0.010 0.000 2.857 5 D HA 0.574 5.215 4.640 0.003 0.000 0.227 5 D C -1.714 174.593 176.300 0.011 0.000 1.192 5 D CA -0.523 53.483 54.000 0.009 0.000 0.857 5 D CB 2.559 43.363 40.800 0.006 0.000 1.645 5 D HN 0.034 nan 8.370 nan 0.000 0.482 6 V N 3.906 123.830 119.914 0.016 0.000 2.569 6 V HA 0.549 4.671 4.120 0.003 0.000 0.301 6 V C -0.495 175.615 176.094 0.027 0.000 1.044 6 V CA -0.697 61.616 62.300 0.022 0.000 0.874 6 V CB 1.961 33.801 31.823 0.028 0.000 1.002 6 V HN 0.457 nan 8.190 nan 0.000 0.424 7 R N 4.153 124.673 120.500 0.033 0.000 2.476 7 R HA 0.752 5.093 4.340 0.003 0.000 0.305 7 R C -1.347 174.983 176.300 0.049 0.000 0.965 7 R CA -0.572 55.552 56.100 0.040 0.000 0.867 7 R CB 2.459 32.786 30.300 0.045 0.000 1.176 7 R HN 0.619 nan 8.270 nan 0.000 0.447 8 L N 2.129 123.379 121.223 0.046 0.000 2.381 8 L HA 0.590 4.931 4.340 0.003 0.000 0.268 8 L C -0.987 175.909 176.870 0.044 0.000 0.997 8 L CA -0.695 54.179 54.840 0.056 0.000 0.818 8 L CB 1.886 43.989 42.059 0.073 0.000 1.310 8 L HN 0.529 nan 8.230 nan 0.000 0.416 9 R N 4.482 125.011 120.500 0.049 0.000 2.473 9 R HA 0.343 4.685 4.340 0.003 0.000 0.303 9 R C -1.048 175.279 176.300 0.045 0.000 1.002 9 R CA -0.728 55.393 56.100 0.035 0.000 0.884 9 R CB 1.265 31.581 30.300 0.027 0.000 1.173 9 R HN 0.594 nan 8.270 nan 0.000 0.464 10 K N 4.547 124.968 120.400 0.036 0.000 2.447 10 K HA 0.105 4.427 4.320 0.003 0.000 0.281 10 K C 0.285 176.908 176.600 0.038 0.000 1.031 10 K CA -0.063 56.254 56.287 0.051 0.000 1.019 10 K CB 0.583 33.085 32.500 0.003 0.000 0.918 10 K HN 0.411 nan 8.250 nan 0.000 0.476 11 I N 4.965 125.564 120.570 0.048 0.000 2.441 11 I HA -0.069 4.103 4.170 0.003 0.000 0.287 11 I C 1.785 177.916 176.117 0.023 0.000 1.049 11 I CA 0.181 61.497 61.300 0.026 0.000 1.381 11 I CB 1.214 39.223 38.000 0.015 0.000 1.409 11 I HN 0.645 nan 8.210 nan 0.000 0.523 12 Q N 3.481 123.288 119.800 0.013 0.000 2.137 12 Q HA -0.027 4.314 4.340 0.003 0.000 0.198 12 Q C 0.438 176.444 176.000 0.009 0.000 0.960 12 Q CA 0.721 56.529 55.803 0.009 0.000 0.847 12 Q CB -0.858 27.883 28.738 0.005 0.000 0.915 12 Q HN 0.555 nan 8.270 nan 0.000 0.448 13 T N 4.088 118.646 114.554 0.007 0.000 2.751 13 T HA -0.007 4.345 4.350 0.003 0.000 0.279 13 T C -0.397 174.306 174.700 0.005 0.000 0.941 13 T CA 0.127 62.230 62.100 0.005 0.000 1.192 13 T CB -0.053 68.816 68.868 0.002 0.000 0.883 13 T HN 0.191 nan 8.240 nan 0.000 0.534 14 D N 3.615 124.018 120.400 0.006 0.000 2.479 14 D HA 0.277 4.918 4.640 0.003 0.000 0.253 14 D C 0.702 177.003 176.300 0.002 0.000 1.278 14 D CA 0.221 54.225 54.000 0.007 0.000 1.145 14 D CB -0.451 40.353 40.800 0.008 0.000 1.118 14 D HN 0.648 nan 8.370 nan 0.000 0.513 15 G N 2.423 111.220 108.800 -0.004 0.000 3.058 15 G HA2 0.417 4.378 3.960 0.003 0.000 0.282 15 G HA3 0.417 4.378 3.960 0.003 0.000 0.282 15 G C -0.289 174.597 174.900 -0.023 0.000 1.248 15 G CA -0.932 44.161 45.100 -0.011 0.000 0.822 15 G HN 0.362 nan 8.290 nan 0.000 0.579 19 A N 1.063 123.902 122.820 0.032 0.000 2.604 19 A HA 0.684 5.005 4.320 0.003 0.000 0.295 19 A C -1.963 175.629 177.584 0.013 0.000 1.067 19 A CA -0.614 51.467 52.037 0.074 0.000 0.683 19 A CB 1.404 20.521 19.000 0.195 0.000 1.281 19 A HN 0.020 nan 8.150 nan 0.000 0.407 20 L N 1.281 122.520 121.223 0.028 0.000 2.309 20 L HA 0.799 5.140 4.340 0.003 0.000 0.282 20 L C -0.867 176.028 176.870 0.042 0.000 1.036 20 L CA -0.235 54.619 54.840 0.022 0.000 0.806 20 L CB 1.807 43.880 42.059 0.023 0.000 1.220 20 L HN 0.546 nan 8.230 nan 0.000 0.429 21 V N 3.019 122.959 119.914 0.043 0.000 2.686 21 V HA 0.580 4.702 4.120 0.003 0.000 0.306 21 V C -0.513 175.619 176.094 0.064 0.000 1.065 21 V CA -0.629 61.701 62.300 0.051 0.000 0.894 21 V CB 2.035 33.876 31.823 0.031 0.000 1.004 21 V HN 0.811 nan 8.190 nan 0.000 0.424 22 S N 5.073 120.814 115.700 0.068 0.000 2.501 22 S HA 0.836 5.307 4.470 0.003 0.000 0.301 22 S C -0.384 174.214 174.600 -0.004 0.000 1.096 22 S CA -0.538 57.680 58.200 0.029 0.000 1.063 22 S CB 1.579 64.820 63.200 0.067 0.000 1.042 22 S HN 0.739 nan 8.310 nan 0.000 0.494 23 I N -0.883 119.666 120.570 -0.036 0.000 2.892 23 I HA 0.744 4.915 4.170 0.003 0.000 0.306 23 I C -0.803 175.294 176.117 -0.033 0.000 1.078 23 I CA -0.677 60.613 61.300 -0.018 0.000 1.032 23 I CB 2.357 40.358 38.000 0.002 0.000 1.229 23 I HN 0.324 nan 8.210 nan 0.000 0.435 24 T N 5.036 119.584 114.554 -0.010 0.000 2.797 24 T HA 0.608 4.959 4.350 0.003 0.000 0.279 24 T C -0.355 174.361 174.700 0.026 0.000 0.991 24 T CA -0.441 61.661 62.100 0.004 0.000 0.979 24 T CB 1.328 70.195 68.868 -0.001 0.000 0.943 24 T HN 0.378 nan 8.240 nan 0.000 0.444 25 L N 2.998 124.254 121.223 0.056 0.000 2.295 25 L HA 0.419 4.760 4.340 0.003 0.000 0.285 25 L C 0.351 177.255 176.870 0.056 0.000 1.035 25 L CA -0.681 54.188 54.840 0.048 0.000 0.806 25 L CB 0.855 42.940 42.059 0.043 0.000 1.214 25 L HN 0.622 nan 8.230 nan 0.000 0.426 26 D N 1.661 122.081 120.400 0.033 0.000 3.039 26 D HA -0.229 4.412 4.640 0.003 0.000 0.222 26 D C 0.612 176.931 176.300 0.033 0.000 1.179 26 D CA 1.434 55.452 54.000 0.030 0.000 0.880 26 D CB -0.596 40.223 40.800 0.033 0.000 1.115 26 D HN 0.924 nan 8.370 nan 0.000 0.416 27 E N -3.330 116.888 120.200 0.030 0.000 2.971 27 E HA -0.346 4.005 4.350 0.003 0.000 0.271 27 E C 0.905 177.523 176.600 0.030 0.000 1.053 27 E CA 0.936 57.350 56.400 0.023 0.000 0.817 27 E CB -1.373 28.335 29.700 0.015 0.000 1.410 27 E HN 0.580 nan 8.360 nan 0.000 0.445 28 A N -0.578 122.279 122.820 0.061 0.000 2.211 28 A HA 0.460 4.782 4.320 0.003 0.000 0.208 28 A C 0.141 177.809 177.584 0.139 0.000 1.250 28 A CA 0.125 52.215 52.037 0.088 0.000 0.935 28 A CB 0.778 19.842 19.000 0.108 0.000 0.982 28 A HN 0.152 nan 8.150 nan 0.000 0.490 29 F N -0.969 118.968 119.950 -0.023 0.000 2.588 29 F HA 0.489 5.016 4.527 0.001 0.000 0.318 29 F C -0.833 174.933 175.800 -0.056 0.000 1.155 29 F CA -0.819 57.162 58.000 -0.031 0.000 0.967 29 F CB 2.124 41.108 39.000 -0.025 0.000 1.236 29 F HN -0.079 nan 8.300 nan 0.000 0.455 30 V N 6.927 126.799 119.914 -0.070 0.000 2.435 30 V HA 0.663 4.785 4.120 0.003 0.000 0.290 30 V C -0.933 175.093 176.094 -0.113 0.000 1.030 30 V CA -0.401 61.829 62.300 -0.116 0.000 0.881 30 V CB 1.381 33.061 31.823 -0.238 0.000 0.983 30 V HN 0.569 nan 8.190 nan 0.000 0.445 31 I N 7.563 128.067 120.570 -0.109 0.000 2.362 31 I HA 0.514 4.686 4.170 0.003 0.000 0.289 31 I C 0.175 176.181 176.117 -0.186 0.000 0.994 31 I CA -0.252 61.008 61.300 -0.067 0.000 1.158 31 I CB 1.267 39.294 38.000 0.044 0.000 1.315 31 I HN 0.600 nan 8.210 nan 0.000 0.451 32 H N 4.993 124.100 119.070 0.063 0.000 2.508 32 H HA 0.315 4.873 4.556 0.003 0.000 0.344 32 H C -0.201 175.150 175.328 0.039 0.000 1.192 32 H CA -0.252 55.821 56.048 0.041 0.000 1.290 32 H CB 1.299 31.080 29.762 0.031 0.000 1.571 32 H HN 0.604 nan 8.280 nan 0.000 0.555 33 D N 0.054 120.555 120.400 0.167 0.000 3.091 33 D HA -0.164 4.477 4.640 0.003 0.000 0.216 33 D C -0.343 175.988 176.300 0.052 0.000 1.129 33 D CA 0.325 54.381 54.000 0.093 0.000 0.913 33 D CB -1.493 39.363 40.800 0.093 0.000 1.101 33 D HN 0.218 nan 8.370 nan 0.000 0.426 34 L N 0.093 121.342 121.223 0.044 0.000 2.467 34 L HA 0.278 4.620 4.340 0.003 0.000 0.270 34 L C 1.038 177.898 176.870 -0.017 0.000 1.205 34 L CA 0.790 55.638 54.840 0.013 0.000 0.828 34 L CB 0.403 42.471 42.059 0.015 0.000 1.101 34 L HN -0.089 nan 8.230 nan 0.000 0.479 35 R N 0.865 121.327 120.500 -0.063 0.000 2.561 35 R HA 0.552 4.894 4.340 0.003 0.000 0.297 35 R C -1.405 174.777 176.300 -0.197 0.000 0.969 35 R CA -0.714 55.319 56.100 -0.110 0.000 0.879 35 R CB 1.808 32.033 30.300 -0.124 0.000 1.178 35 R HN 0.264 nan 8.270 nan 0.000 0.445 36 V N 5.078 124.868 119.914 -0.206 0.000 2.427 36 V HA 0.242 4.364 4.120 0.003 0.000 0.268 36 V C 0.093 175.952 176.094 -0.393 0.000 1.046 36 V CA -0.006 62.088 62.300 -0.343 0.000 0.970 36 V CB 0.538 32.108 31.823 -0.421 0.000 1.001 36 V HN 0.554 nan 8.190 nan 0.000 0.476 37 I N 4.198 124.422 120.570 -0.578 0.000 2.465 37 I HA 0.385 4.557 4.170 0.003 0.000 0.291 37 I C 0.220 176.030 176.117 -0.511 0.000 1.014 37 I CA -0.571 60.374 61.300 -0.592 0.000 1.093 37 I CB 1.990 39.470 38.000 -0.866 0.000 1.267 37 I HN 0.658 nan 8.210 nan 0.000 0.431 38 E N 4.216 124.267 120.200 -0.249 0.000 2.105 38 E HA 0.469 4.821 4.350 0.003 0.000 0.285 38 E C 0.053 176.663 176.600 0.016 0.000 1.055 38 E CA -0.249 56.094 56.400 -0.095 0.000 0.843 38 E CB 1.084 30.754 29.700 -0.050 0.000 1.067 38 E HN 0.845 nan 8.360 nan 0.000 0.398 39 G N 3.180 112.094 108.800 0.189 0.000 2.583 39 G HA2 -0.037 3.925 3.960 0.003 0.000 0.280 39 G HA3 -0.037 3.925 3.960 0.003 0.000 0.280 39 G C 0.615 175.595 174.900 0.133 0.000 1.376 39 G CA -0.411 44.866 45.100 0.296 0.000 1.043 39 G HN 0.569 nan 8.290 nan 0.000 0.538 40 N N -0.933 117.818 118.700 0.085 0.000 2.270 40 N HA -0.081 4.661 4.740 0.003 0.000 0.181 40 N C 1.500 177.028 175.510 0.030 0.000 1.016 40 N CA 1.352 54.426 53.050 0.040 0.000 0.870 40 N CB 0.138 38.635 38.487 0.017 0.000 0.979 40 N HN 0.305 nan 8.380 nan 0.000 0.431 41 S N -0.832 114.885 115.700 0.028 0.000 2.525 41 S HA 0.680 5.152 4.470 0.003 0.000 0.242 41 S C 0.311 174.934 174.600 0.039 0.000 1.164 41 S CA -0.337 57.874 58.200 0.019 0.000 1.154 41 S CB 0.365 63.560 63.200 -0.008 0.000 0.875 41 S HN 0.476 nan 8.310 nan 0.000 0.482 42 G N 1.173 110.011 108.800 0.062 0.000 2.434 42 G HA2 -0.019 3.943 3.960 0.003 0.000 0.671 42 G HA3 -0.019 3.943 3.960 0.003 0.000 0.671 42 G C -1.093 173.875 174.900 0.113 0.000 1.280 42 G CA -1.170 43.971 45.100 0.070 0.000 0.975 42 G HN 0.445 nan 8.290 nan 0.000 0.510 43 L N 0.416 121.672 121.223 0.056 0.000 2.350 43 L HA 0.796 5.137 4.340 0.003 0.000 0.275 43 L C 0.575 177.500 176.870 0.092 0.000 1.099 43 L CA -0.548 54.279 54.840 -0.023 0.000 0.808 43 L CB 0.800 42.755 42.059 -0.173 0.000 1.149 43 L HN 0.774 nan 8.230 nan 0.000 0.442 44 F N 0.204 120.083 119.950 -0.119 0.000 2.715 44 F HA 0.767 5.296 4.527 0.002 0.000 0.318 44 F C -1.116 174.622 175.800 -0.103 0.000 1.141 44 F CA -1.300 56.645 58.000 -0.092 0.000 0.950 44 F CB 1.054 40.018 39.000 -0.060 0.000 1.374 44 F HN -0.031 nan 8.300 nan 0.000 0.477 45 V N 2.198 122.150 119.914 0.064 0.000 2.350 45 V HA 0.761 4.883 4.120 0.003 0.000 0.276 45 V C 0.426 176.557 176.094 0.062 0.000 1.028 45 V CA -0.244 62.030 62.300 -0.043 0.000 0.860 45 V CB 0.138 31.965 31.823 0.007 0.000 0.990 45 V HN 1.146 nan 8.190 nan 0.000 0.453 49 S N 1.433 117.164 115.700 0.051 0.000 2.502 49 S HA 0.749 5.221 4.470 0.003 0.000 0.304 49 S C -1.034 173.649 174.600 0.138 0.000 1.097 49 S CA -0.653 57.590 58.200 0.073 0.000 1.045 49 S CB 1.111 64.301 63.200 -0.017 0.000 1.019 49 S HN 0.476 nan 8.310 nan 0.000 0.481 50 K N 3.244 123.756 120.400 0.188 0.000 2.376 50 K HA 0.374 4.696 4.320 0.003 0.000 0.257 50 K C -0.510 176.214 176.600 0.207 0.000 0.939 50 K CA -0.782 55.610 56.287 0.174 0.000 0.809 50 K CB 1.226 33.787 32.500 0.102 0.000 1.121 50 K HN 0.689 nan 8.250 nan 0.000 0.425 51 R N 2.620 123.217 120.500 0.162 0.000 2.401 51 R HA 0.046 4.387 4.340 0.003 0.000 0.299 51 R C -0.077 176.158 176.300 -0.109 0.000 1.064 51 R CA 0.094 56.138 56.100 -0.094 0.000 1.000 51 R CB 0.510 30.745 30.300 -0.108 0.000 0.973 51 R HN 0.795 nan 8.270 nan 0.000 0.438 52 T N 1.897 116.345 114.554 -0.177 0.000 2.828 52 T HA 0.201 4.552 4.350 0.003 0.000 0.290 52 T C -1.688 172.945 174.700 -0.112 0.000 1.019 52 T CA -1.581 60.454 62.100 -0.108 0.000 1.031 52 T CB 1.116 69.925 68.868 -0.098 0.000 1.001 52 T HN 0.405 nan 8.240 nan 0.000 0.531 53 P HA -0.076 nan 4.420 nan 0.000 0.218 53 P C 0.966 178.223 177.300 -0.072 0.000 1.146 53 P CA 1.105 64.169 63.100 -0.059 0.000 0.813 53 P CB -0.048 31.628 31.700 -0.038 0.000 0.778 54 D N -1.889 118.461 120.400 -0.085 0.000 2.342 54 D HA 0.103 4.745 4.640 0.003 0.000 0.221 54 D C 1.210 177.435 176.300 -0.126 0.000 1.101 54 D CA 0.285 54.234 54.000 -0.085 0.000 0.837 54 D CB -0.634 40.128 40.800 -0.063 0.000 0.938 54 D HN 0.204 nan 8.370 nan 0.000 0.508 55 G N 0.355 109.039 108.800 -0.193 0.000 2.157 55 G HA2 -0.266 3.696 3.960 0.003 0.000 0.248 55 G HA3 -0.266 3.696 3.960 0.003 0.000 0.248 55 G C 0.132 174.747 174.900 -0.475 0.000 0.979 55 G CA 0.094 45.017 45.100 -0.294 0.000 0.650 55 G HN 0.438 nan 8.290 nan 0.000 0.529 56 E N -1.076 118.889 120.200 -0.391 0.000 2.385 56 E HA 0.649 5.001 4.350 0.003 0.000 0.254 56 E C -0.404 175.812 176.600 -0.640 0.000 1.228 56 E CA -0.338 55.834 56.400 -0.379 0.000 0.956 56 E CB 0.464 30.077 29.700 -0.145 0.000 1.116 56 E HN 0.178 nan 8.360 nan 0.000 0.507 57 F N 0.087 120.038 119.950 0.001 0.000 2.532 57 F HA 0.423 4.951 4.527 0.002 0.000 0.321 57 F C 0.302 176.101 175.800 -0.001 0.000 1.089 57 F CA -1.034 56.967 58.000 0.002 0.000 0.926 57 F CB 1.361 40.363 39.000 0.003 0.000 1.168 57 F HN -0.031 nan 8.300 nan 0.000 0.459 58 R N 1.352 121.964 120.500 0.186 0.000 2.437 58 R HA 0.206 4.548 4.340 0.003 0.000 0.310 58 R C -1.262 175.097 176.300 0.099 0.000 0.955 58 R CA -0.859 55.304 56.100 0.104 0.000 0.851 58 R CB 1.546 31.885 30.300 0.064 0.000 1.161 58 R HN 0.575 nan 8.270 nan 0.000 0.446 59 D N 3.866 124.298 120.400 0.053 0.000 2.358 59 D HA 0.020 4.662 4.640 0.003 0.000 0.258 59 D C 0.920 177.241 176.300 0.034 0.000 1.223 59 D CA -0.148 53.866 54.000 0.024 0.000 0.886 59 D CB 0.758 41.532 40.800 -0.042 0.000 1.120 59 D HN 0.305 nan 8.370 nan 0.000 0.482 60 I N 2.217 122.825 120.570 0.064 0.000 2.867 60 I HA 0.158 4.329 4.170 0.003 0.000 0.265 60 I C 0.891 177.069 176.117 0.100 0.000 1.162 60 I CA 0.376 61.723 61.300 0.078 0.000 1.471 60 I CB -0.934 37.116 38.000 0.083 0.000 1.123 60 I HN 0.394 nan 8.210 nan 0.000 0.440 61 A N 0.528 123.419 122.820 0.119 0.000 2.488 61 A HA 0.672 4.994 4.320 0.003 0.000 0.298 61 A C -0.921 176.786 177.584 0.204 0.000 1.044 61 A CA -0.344 51.771 52.037 0.130 0.000 0.693 61 A CB 0.959 20.005 19.000 0.077 0.000 1.272 61 A HN 0.570 nan 8.150 nan 0.000 0.402 62 H N 0.767 119.834 119.070 -0.006 0.000 3.042 62 H HA 0.770 5.328 4.556 0.003 0.000 0.346 62 H C -2.957 172.363 175.328 -0.014 0.000 1.294 62 H CA -1.623 54.424 56.048 -0.002 0.000 1.141 62 H CB 0.886 30.651 29.762 0.006 0.000 1.872 62 H HN 0.497 nan 8.280 nan 0.000 0.541 63 P HA 0.147 nan 4.420 nan 0.000 0.271 63 P C 0.432 177.571 177.300 -0.268 0.000 1.218 63 P CA -0.456 62.541 63.100 -0.172 0.000 0.780 63 P CB 1.302 32.973 31.700 -0.048 0.000 0.901 64 I N -1.510 118.926 120.570 -0.224 0.000 3.947 64 I HA 0.324 4.496 4.170 0.003 0.000 0.327 64 I C -0.494 175.578 176.117 -0.075 0.000 1.519 64 I CA -0.692 60.514 61.300 -0.157 0.000 1.122 64 I CB -0.186 37.708 38.000 -0.177 0.000 1.146 64 I HN 0.222 nan 8.210 nan 0.000 0.442 65 N N -0.928 117.736 118.700 -0.060 0.000 2.591 65 N HA 0.215 4.957 4.740 0.003 0.000 0.263 65 N C 0.139 175.635 175.510 -0.024 0.000 1.308 65 N CA -0.301 52.728 53.050 -0.035 0.000 0.837 65 N CB 1.592 40.058 38.487 -0.035 0.000 1.548 65 N HN -0.134 nan 8.380 nan 0.000 0.493 66 S N -0.143 115.547 115.700 -0.016 0.000 2.382 66 S HA -0.073 4.399 4.470 0.003 0.000 0.228 66 S C 0.211 174.805 174.600 -0.009 0.000 1.027 66 S CA 0.990 59.184 58.200 -0.010 0.000 0.991 66 S CB -0.633 62.562 63.200 -0.009 0.000 0.823 66 S HN 0.671 nan 8.310 nan 0.000 0.469 70 Q N 1.616 121.420 119.800 0.007 0.000 2.119 70 Q HA -0.120 4.221 4.340 0.003 0.000 0.201 70 Q C 1.529 177.536 176.000 0.012 0.000 0.972 70 Q CA 2.364 58.173 55.803 0.010 0.000 0.847 70 Q CB 0.034 28.775 28.738 0.005 0.000 0.903 70 Q HN 0.378 nan 8.270 nan 0.000 0.433 71 E N -0.250 119.955 120.200 0.008 0.000 2.106 71 E HA -0.123 4.228 4.350 0.003 0.000 0.192 71 E C 1.676 178.284 176.600 0.013 0.000 0.984 71 E CA 1.322 57.727 56.400 0.009 0.000 0.806 71 E CB -0.333 29.369 29.700 0.004 0.000 0.750 71 E HN 0.518 nan 8.360 nan 0.000 0.458 72 I N 0.482 121.061 120.570 0.014 0.000 2.163 72 I HA -0.282 3.889 4.170 0.003 0.000 0.240 72 I C 2.442 178.575 176.117 0.026 0.000 1.081 72 I CA 1.120 62.431 61.300 0.020 0.000 1.353 72 I CB -0.362 37.651 38.000 0.021 0.000 1.054 72 I HN 0.187 nan 8.210 nan 0.000 0.407 73 Q N 0.562 120.381 119.800 0.032 0.000 2.061 73 Q HA -0.235 4.107 4.340 0.003 0.000 0.204 73 Q C 1.853 177.873 176.000 0.033 0.000 0.984 73 Q CA 1.710 57.536 55.803 0.039 0.000 0.846 73 Q CB -0.606 28.160 28.738 0.047 0.000 0.902 73 Q HN 0.514 nan 8.270 nan 0.000 0.421 74 D N 0.454 120.871 120.400 0.028 0.000 2.097 74 D HA -0.075 4.567 4.640 0.003 0.000 0.197 74 D C 1.779 178.097 176.300 0.030 0.000 0.984 74 D CA 1.542 55.559 54.000 0.028 0.000 0.826 74 D CB -0.230 40.583 40.800 0.021 0.000 0.973 74 D HN 0.262 nan 8.370 nan 0.000 0.460 75 A N 0.716 123.552 122.820 0.027 0.000 1.930 75 A HA -0.013 4.309 4.320 0.003 0.000 0.217 75 A C 1.543 179.149 177.584 0.037 0.000 1.175 75 A CA 0.579 52.632 52.037 0.028 0.000 0.627 75 A CB -0.358 18.655 19.000 0.022 0.000 0.815 75 A HN 0.088 nan 8.150 nan 0.000 0.443 79 V N 1.785 121.742 119.914 0.072 0.000 2.358 79 V HA -0.188 3.934 4.120 0.003 0.000 0.246 79 V C 2.054 178.190 176.094 0.071 0.000 1.047 79 V CA 2.140 64.476 62.300 0.059 0.000 1.035 79 V CB -0.604 31.251 31.823 0.054 0.000 0.658 79 V HN 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83 T CA -0.323 61.664 62.100 -0.188 0.000 1.083 83 T CB 0.712 69.392 68.868 -0.314 0.000 0.984 83 T HN -0.053 nan 8.240 nan 0.000 0.542 84 D N 2.132 122.464 120.400 -0.113 0.000 2.219 84 D HA -0.047 4.594 4.640 0.003 0.000 0.205 84 D C 1.746 177.997 176.300 -0.082 0.000 0.970 84 D CA 1.083 55.035 54.000 -0.080 0.000 0.851 84 D CB 0.229 40.995 40.800 -0.056 0.000 0.943 84 D HN 0.623 nan 8.370 nan 0.000 0.488 85 E N 0.085 120.220 120.200 -0.108 0.000 2.347 85 E HA -0.032 4.320 4.350 0.003 0.000 0.196 85 E C 0.715 177.265 176.600 -0.084 0.000 1.008 85 E CA -0.022 56.325 56.400 -0.088 0.000 0.852 85 E CB 0.380 30.028 29.700 -0.086 0.000 0.783 85 E HN 0.047 nan 8.360 nan 0.000 0.505 86 V N 0.633 120.472 119.914 -0.124 0.000 2.481 86 V HA 0.362 4.484 4.120 0.003 0.000 0.286 86 V C -0.141 175.926 176.094 -0.044 0.000 1.042 86 V CA -0.708 61.546 62.300 -0.076 0.000 0.928 86 V CB 0.743 32.509 31.823 -0.095 0.000 0.986 86 V HN -0.066 nan 8.190 nan 0.000 0.462 87 I N 0.000 120.561 120.570 -0.015 0.000 2.984 87 I HA 0.000 4.172 4.170 0.003 0.000 0.288 87 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 87 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 87 I HN 0.000 nan 8.210 nan 0.000 0.494