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 3aqd_1_U DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXXFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.699 174.600 0.165 0.000 0.000 7 S CA 0.000 58.272 58.200 0.119 0.000 0.000 7 S CB 0.000 63.255 63.200 0.092 0.000 0.000 8 D N 1.416 121.918 120.400 0.169 0.000 2.294 8 D HA 0.686 5.328 4.640 0.004 0.000 0.250 8 D C -0.333 176.127 176.300 0.267 0.000 1.058 8 D CA -0.110 53.969 54.000 0.131 0.000 0.950 8 D CB 0.882 41.687 40.800 0.007 0.000 1.158 8 D HN 0.237 nan 8.370 nan 0.000 0.453 9 F N -0.088 119.918 119.950 0.094 0.000 2.629 9 F HA 0.640 5.169 4.527 0.003 0.000 0.316 9 F C -1.106 174.688 175.800 -0.009 0.000 1.081 9 F CA -1.247 56.765 58.000 0.020 0.000 0.954 9 F CB 0.775 39.769 39.000 -0.010 0.000 1.337 9 F HN 0.078 nan 8.300 nan 0.000 0.474 10 V N 0.210 120.232 119.914 0.180 0.000 2.680 10 V HA 0.845 4.968 4.120 0.004 0.000 0.309 10 V C -1.250 174.954 176.094 0.184 0.000 1.052 10 V CA -1.006 61.346 62.300 0.087 0.000 0.908 10 V CB 1.233 33.048 31.823 -0.014 0.000 1.001 10 V HN 0.861 nan 8.190 nan 0.000 0.431 11 V N 5.743 125.742 119.914 0.141 0.000 2.370 11 V HA 0.543 4.666 4.120 0.004 0.000 0.279 11 V C -0.087 176.030 176.094 0.039 0.000 1.029 11 V CA -0.204 62.164 62.300 0.114 0.000 0.870 11 V CB 1.176 33.083 31.823 0.139 0.000 0.984 11 V HN 0.805 nan 8.190 nan 0.000 0.451 12 I N 5.176 125.768 120.570 0.037 0.000 2.439 12 I HA 0.481 4.653 4.170 0.004 0.000 0.285 12 I C -0.235 175.914 176.117 0.053 0.000 1.021 12 I CA -0.510 60.807 61.300 0.029 0.000 1.091 12 I CB 1.718 39.723 38.000 0.009 0.000 1.242 12 I HN 0.484 nan 8.210 nan 0.000 0.439 13 K N 5.495 125.951 120.400 0.093 0.000 2.274 13 K HA 0.745 5.068 4.320 0.004 0.000 0.262 13 K C -0.598 176.053 176.600 0.085 0.000 0.961 13 K CA -0.510 55.836 56.287 0.098 0.000 0.833 13 K CB 1.712 34.301 32.500 0.148 0.000 1.102 13 K HN 0.728 nan 8.250 nan 0.000 0.436 14 A N 5.051 127.900 122.820 0.049 0.000 2.366 14 A HA 0.276 4.599 4.320 0.004 0.000 0.272 14 A C 0.502 178.107 177.584 0.035 0.000 1.135 14 A CA -0.398 51.661 52.037 0.037 0.000 0.804 14 A CB 0.123 19.134 19.000 0.019 0.000 1.064 14 A HN 0.927 nan 8.150 nan 0.000 0.499 15 L N 1.330 122.575 121.223 0.036 0.000 2.640 15 L HA 0.205 4.548 4.340 0.004 0.000 0.230 15 L C 0.927 177.806 176.870 0.014 0.000 1.123 15 L CA 0.294 55.149 54.840 0.025 0.000 0.900 15 L CB -0.240 41.839 42.059 0.033 0.000 1.146 15 L HN 0.953 nan 8.230 nan 0.000 0.484 16 E N -2.186 118.022 120.200 0.013 0.000 2.459 16 E HA 0.312 4.665 4.350 0.004 0.000 0.275 16 E C -1.370 175.232 176.600 0.005 0.000 0.987 16 E CA -0.990 55.414 56.400 0.007 0.000 0.828 16 E CB 1.170 30.875 29.700 0.008 0.000 1.428 16 E HN -0.225 nan 8.360 nan 0.000 0.457 17 D N -0.416 119.985 120.400 0.001 0.000 2.344 17 D HA 0.327 4.970 4.640 0.004 0.000 0.244 17 D C 0.649 176.947 176.300 -0.002 0.000 1.134 17 D CA 1.209 55.208 54.000 -0.001 0.000 0.930 17 D CB 1.095 41.894 40.800 -0.003 0.000 1.175 17 D HN 0.823 nan 8.370 nan 0.000 0.437 18 G N 0.155 108.952 108.800 -0.006 0.000 2.246 18 G HA2 -0.217 3.745 3.960 0.004 0.000 0.273 18 G HA3 -0.217 3.745 3.960 0.004 0.000 0.273 18 G C 0.204 175.099 174.900 -0.008 0.000 1.055 18 G CA 0.074 45.169 45.100 -0.009 0.000 0.851 18 G HN 0.385 nan 8.290 nan 0.000 0.500 19 V N 0.183 120.093 119.914 -0.007 0.000 2.686 19 V HA 0.429 4.552 4.120 0.004 0.000 0.295 19 V C 0.543 176.627 176.094 -0.016 0.000 1.055 19 V CA -0.504 61.793 62.300 -0.006 0.000 1.050 19 V CB 1.673 33.497 31.823 0.001 0.000 0.984 19 V HN 0.426 nan 8.190 nan 0.000 0.482 20 N N 2.817 121.507 118.700 -0.017 0.000 2.442 20 N HA 0.422 5.164 4.740 0.004 0.000 0.274 20 N C -1.079 174.413 175.510 -0.031 0.000 1.002 20 N CA -0.289 52.743 53.050 -0.030 0.000 0.910 20 N CB 1.844 40.315 38.487 -0.025 0.000 1.244 20 N HN 0.357 nan 8.380 nan 0.000 0.492 21 V N 5.270 125.155 119.914 -0.048 0.000 2.294 21 V HA 0.432 4.554 4.120 0.004 0.000 0.272 21 V C 0.228 176.287 176.094 -0.058 0.000 1.027 21 V CA -0.578 61.695 62.300 -0.045 0.000 0.823 21 V CB 0.168 31.963 31.823 -0.047 0.000 1.030 21 V HN 0.501 nan 8.190 nan 0.000 0.457 22 I N 4.071 124.626 120.570 -0.025 0.000 2.321 22 I HA 0.544 4.716 4.170 0.004 0.000 0.291 22 I C 1.011 177.154 176.117 0.043 0.000 0.998 22 I CA -0.142 61.155 61.300 -0.006 0.000 1.227 22 I CB 1.462 39.469 38.000 0.011 0.000 1.368 22 I HN 0.620 nan 8.210 nan 0.000 0.466 23 G N 6.790 115.647 108.800 0.095 0.000 2.338 23 G HA2 0.595 4.558 3.960 0.004 0.000 0.298 23 G HA3 0.595 4.558 3.960 0.004 0.000 0.298 23 G C -0.878 174.164 174.900 0.236 0.000 1.140 23 G CA -0.312 44.897 45.100 0.181 0.000 0.860 23 G HN 0.251 nan 8.290 nan 0.000 0.470 24 L N 1.328 122.653 121.223 0.170 0.000 2.346 24 L HA 0.498 4.840 4.340 0.004 0.000 0.274 24 L C 1.084 177.964 176.870 0.016 0.000 1.007 24 L CA -0.464 54.444 54.840 0.113 0.000 0.818 24 L CB 1.798 43.912 42.059 0.091 0.000 1.284 24 L HN 0.496 nan 8.230 nan 0.000 0.424 33 H N 1.324 120.434 119.070 0.066 0.000 2.329 33 H HA 0.285 4.843 4.556 0.004 0.000 0.306 33 H C 0.532 175.950 175.328 0.151 0.000 1.062 33 H CA 2.687 58.791 56.048 0.093 0.000 1.364 33 H CB 0.249 30.069 29.762 0.096 0.000 1.409 33 H HN 0.843 nan 8.280 nan 0.000 0.519 34 H N 0.242 119.247 119.070 -0.110 0.000 3.172 34 H HA 0.383 4.942 4.556 0.005 0.000 0.322 34 H C -1.250 174.057 175.328 -0.036 0.000 1.003 34 H CA -0.433 55.523 56.048 -0.152 0.000 1.466 34 H CB 1.166 30.822 29.762 -0.176 0.000 1.673 34 H HN 0.295 nan 8.280 nan 0.000 0.512 35 S N 3.762 119.275 115.700 -0.311 0.000 2.617 35 S HA 0.559 5.031 4.470 0.004 0.000 0.283 35 S C -0.576 173.755 174.600 -0.449 0.000 1.189 35 S CA -0.555 57.476 58.200 -0.281 0.000 1.036 35 S CB 1.153 64.270 63.200 -0.139 0.000 1.014 35 S HN 0.703 nan 8.310 nan 0.000 0.522 36 E N 1.061 121.090 120.200 -0.285 0.000 2.317 36 E HA 0.488 4.840 4.350 0.004 0.000 0.270 36 E C -0.618 175.911 176.600 -0.118 0.000 0.899 36 E CA -0.328 55.934 56.400 -0.230 0.000 0.814 36 E CB 1.143 30.709 29.700 -0.223 0.000 1.296 36 E HN 0.760 nan 8.360 nan 0.000 0.404 37 K N 3.590 123.938 120.400 -0.087 0.000 2.218 37 K HA 0.638 4.961 4.320 0.004 0.000 0.276 37 K C -0.580 175.997 176.600 -0.039 0.000 1.022 37 K CA -0.174 56.081 56.287 -0.053 0.000 0.946 37 K CB 0.594 33.068 32.500 -0.043 0.000 1.000 37 K HN 0.525 nan 8.250 nan 0.000 0.468 38 L N 2.256 123.463 121.223 -0.027 0.000 2.386 38 L HA 0.424 4.766 4.340 0.004 0.000 0.271 38 L C -1.071 175.793 176.870 -0.010 0.000 0.993 38 L CA -1.199 53.631 54.840 -0.016 0.000 0.819 38 L CB 2.512 44.565 42.059 -0.011 0.000 1.294 38 L HN 0.783 nan 8.230 nan 0.000 0.414 39 D N 1.641 122.037 120.400 -0.007 0.000 2.228 39 D HA 0.289 4.931 4.640 0.004 0.000 0.247 39 D C 0.163 176.463 176.300 0.000 0.000 0.995 39 D CA -0.328 53.669 54.000 -0.004 0.000 0.903 39 D CB 1.573 42.370 40.800 -0.006 0.000 1.205 39 D HN 0.444 nan 8.370 nan 0.000 0.459 40 K N 0.305 120.706 120.400 0.001 0.000 2.438 40 K HA 0.336 4.658 4.320 0.004 0.000 0.270 40 K C 1.193 177.795 176.600 0.003 0.000 1.095 40 K CA 0.660 56.949 56.287 0.003 0.000 1.174 40 K CB -1.203 nan 32.500 nan 0.000 0.830 40 K HN 0.826 nan 8.250 nan 0.000 0.487 41 G N 1.316 110.120 108.800 0.007 0.000 2.213 41 G HA2 -0.210 3.752 3.960 0.004 0.000 0.236 41 G HA3 -0.210 3.752 3.960 0.004 0.000 0.236 41 G C 0.227 175.132 174.900 0.009 0.000 0.991 41 G CA 0.268 45.372 45.100 0.006 0.000 0.629 41 G HN 0.837 nan 8.290 nan 0.000 0.517 42 E N -0.154 120.051 120.200 0.008 0.000 2.373 42 E HA 0.517 4.869 4.350 0.004 0.000 0.263 42 E C -0.229 176.380 176.600 0.014 0.000 1.073 42 E CA -0.203 56.201 56.400 0.006 0.000 0.894 42 E CB 1.863 31.563 29.700 0.000 0.000 1.008 42 E HN 0.132 nan 8.360 nan 0.000 0.420 43 V N 3.450 123.370 119.914 0.011 0.000 2.540 43 V HA 0.313 4.435 4.120 0.004 0.000 0.302 43 V C -0.943 175.154 176.094 0.004 0.000 1.035 43 V CA -0.795 61.516 62.300 0.017 0.000 0.873 43 V CB 1.622 33.459 31.823 0.023 0.000 0.992 43 V HN 0.415 nan 8.190 nan 0.000 0.428 44 L N 6.279 127.505 121.223 0.006 0.000 2.333 44 L HA 0.643 4.986 4.340 0.004 0.000 0.280 44 L C -0.664 176.203 176.870 -0.004 0.000 1.004 44 L CA -0.156 54.680 54.840 -0.007 0.000 0.820 44 L CB 1.598 43.650 42.059 -0.011 0.000 1.247 44 L HN 0.465 nan 8.230 nan 0.000 0.416 45 I N 5.141 125.694 120.570 -0.028 0.000 2.337 45 I HA 0.504 4.677 4.170 0.004 0.000 0.285 45 I C 0.151 176.244 176.117 -0.040 0.000 1.041 45 I CA -0.511 60.765 61.300 -0.040 0.000 1.199 45 I CB 0.675 38.582 38.000 -0.156 0.000 1.370 45 I HN 0.681 nan 8.210 nan 0.000 0.470 46 A N 6.512 129.330 122.820 -0.003 0.000 2.292 46 A HA 0.564 4.887 4.320 0.004 0.000 0.319 46 A C -0.159 177.401 177.584 -0.041 0.000 1.206 46 A CA -0.508 51.498 52.037 -0.051 0.000 0.835 46 A CB 1.337 20.274 19.000 -0.105 0.000 1.164 46 A HN 0.757 nan 8.150 nan 0.000 0.505 47 Q N 1.446 121.220 119.800 -0.044 0.000 2.266 47 Q HA 0.560 4.902 4.340 0.004 0.000 0.261 47 Q C -1.552 174.400 176.000 -0.080 0.000 0.985 47 Q CA -0.614 55.203 55.803 0.023 0.000 0.873 47 Q CB 1.025 29.812 28.738 0.081 0.000 1.306 47 Q HN 0.621 nan 8.270 nan 0.000 0.447 48 F N 1.760 121.761 119.950 0.086 0.000 2.472 48 F HA 0.140 4.669 4.527 0.004 0.000 0.364 48 F C 1.133 176.973 175.800 0.066 0.000 1.090 48 F CA 0.102 58.142 58.000 0.066 0.000 1.188 48 F CB 1.063 40.090 39.000 0.045 0.000 1.105 48 F HN 0.479 nan 8.300 nan 0.000 0.536 49 T N -0.599 114.100 114.554 0.243 0.000 2.880 49 T HA 0.271 4.624 4.350 0.004 0.000 0.279 49 T C 1.142 175.962 174.700 0.200 0.000 0.990 49 T CA -0.230 61.986 62.100 0.193 0.000 0.938 49 T CB 1.122 70.088 68.868 0.162 0.000 1.206 49 T HN 0.697 nan 8.240 nan 0.000 0.573 50 E N -0.162 120.143 120.200 0.174 0.000 2.072 50 E HA -0.187 4.166 4.350 0.004 0.000 0.190 50 E C 1.772 178.412 176.600 0.067 0.000 0.982 50 E CA 1.174 57.630 56.400 0.095 0.000 0.803 50 E CB -0.750 28.974 29.700 0.040 0.000 0.755 50 E HN 0.808 nan 8.360 nan 0.000 0.453 51 H N 0.540 119.626 119.070 0.028 0.000 2.460 51 H HA 0.015 4.573 4.556 0.004 0.000 0.297 51 H C 0.159 175.464 175.328 -0.038 0.000 1.103 51 H CA 1.633 57.675 56.048 -0.010 0.000 1.292 51 H CB 0.022 29.808 29.762 0.040 0.000 1.376 51 H HN 0.055 nan 8.280 nan 0.000 0.531 52 T N -0.123 114.541 114.554 0.183 0.000 2.893 52 T HA 0.159 4.512 4.350 0.004 0.000 0.324 52 T C 0.986 175.842 174.700 0.260 0.000 1.082 52 T CA -0.044 62.169 62.100 0.187 0.000 0.983 52 T CB 1.152 70.142 68.868 0.203 0.000 1.005 52 T HN 0.382 nan 8.240 nan 0.000 0.475 53 S N 2.442 118.241 115.700 0.164 0.000 2.377 53 S HA 0.376 4.849 4.470 0.004 0.000 0.223 53 S C 0.992 175.726 174.600 0.224 0.000 1.030 53 S CA 0.011 58.289 58.200 0.130 0.000 0.970 53 S CB 0.169 63.393 63.200 0.040 0.000 0.830 53 S HN 0.758 nan 8.310 nan 0.000 0.473 54 A N 0.274 123.247 122.820 0.254 0.000 2.469 54 A HA 0.820 5.142 4.320 0.004 0.000 0.299 54 A C -1.181 176.548 177.584 0.242 0.000 1.098 54 A CA -0.890 51.318 52.037 0.286 0.000 0.737 54 A CB 1.145 20.233 19.000 0.146 0.000 1.312 54 A HN 0.391 nan 8.150 nan 0.000 0.414 55 I N 1.033 121.728 120.570 0.207 0.000 2.478 55 I HA 0.374 4.546 4.170 0.004 0.000 0.287 55 I C -0.233 175.924 176.117 0.067 0.000 1.042 55 I CA -0.333 61.013 61.300 0.076 0.000 1.067 55 I CB 2.138 40.104 38.000 -0.056 0.000 1.233 55 I HN 0.652 nan 8.210 nan 0.000 0.431 56 K N 5.338 125.765 120.400 0.046 0.000 2.182 56 K HA 0.715 5.037 4.320 0.004 0.000 0.262 56 K C -1.380 175.230 176.600 0.017 0.000 0.957 56 K CA -0.579 55.730 56.287 0.036 0.000 0.842 56 K CB 1.883 34.405 32.500 0.036 0.000 1.099 56 K HN 0.355 nan 8.250 nan 0.000 0.438 57 V N 4.894 124.817 119.914 0.015 0.000 2.350 57 V HA 0.393 4.515 4.120 0.004 0.000 0.285 57 V C -0.361 175.738 176.094 0.009 0.000 1.014 57 V CA -0.784 61.520 62.300 0.007 0.000 0.831 57 V CB 1.288 33.114 31.823 0.006 0.000 1.000 57 V HN 0.713 nan 8.190 nan 0.000 0.433 58 R N 3.081 123.584 120.500 0.005 0.000 2.265 58 R HA 0.719 5.062 4.340 0.004 0.000 0.328 58 R C 0.261 176.564 176.300 0.005 0.000 0.969 58 R CA 0.305 56.408 56.100 0.006 0.000 0.832 58 R CB 1.625 31.927 30.300 0.003 0.000 1.139 58 R HN 1.076 nan 8.270 nan 0.000 0.457 59 G N 2.289 111.095 108.800 0.009 0.000 2.355 59 G HA2 -0.119 3.844 3.960 0.004 0.000 0.619 59 G HA3 -0.119 3.844 3.960 0.004 0.000 0.619 59 G C -1.465 173.446 174.900 0.018 0.000 1.337 59 G CA -1.046 44.061 45.100 0.011 0.000 0.993 59 G HN 0.395 nan 8.290 nan 0.000 0.599 60 K N 0.508 120.920 120.400 0.021 0.000 2.316 60 K HA 0.600 4.922 4.320 0.004 0.000 0.289 60 K C 0.205 176.830 176.600 0.042 0.000 1.070 60 K CA 0.512 56.817 56.287 0.031 0.000 0.928 60 K CB 1.180 33.696 32.500 0.027 0.000 1.039 60 K HN 1.135 nan 8.250 nan 0.000 0.480 61 A N 3.370 126.226 122.820 0.059 0.000 2.587 61 A HA 0.397 4.720 4.320 0.004 0.000 0.293 61 A C -2.090 175.578 177.584 0.139 0.000 1.087 61 A CA -0.737 51.350 52.037 0.082 0.000 0.692 61 A CB 0.991 20.022 19.000 0.052 0.000 1.291 61 A HN 0.638 nan 8.150 nan 0.000 0.407 62 Y N 1.211 121.518 120.300 0.011 0.000 2.331 62 Y HA 0.726 5.278 4.550 0.003 0.000 0.338 62 Y C -0.742 175.169 175.900 0.019 0.000 0.992 62 Y CA -0.844 57.265 58.100 0.015 0.000 1.121 62 Y CB 0.909 39.378 38.460 0.014 0.000 1.184 62 Y HN 0.522 nan 8.280 nan 0.000 0.469 63 I N 6.200 126.558 120.570 -0.353 0.000 2.465 63 I HA 0.358 4.530 4.170 0.004 0.000 0.291 63 I C -1.044 174.844 176.117 -0.383 0.000 1.014 63 I CA -0.807 60.341 61.300 -0.254 0.000 1.093 63 I CB 2.013 39.939 38.000 -0.124 0.000 1.267 63 I HN 0.498 nan 8.210 nan 0.000 0.431 64 Q N 4.806 124.464 119.800 -0.236 0.000 2.333 64 Q HA 0.589 4.932 4.340 0.004 0.000 0.267 64 Q C -0.596 175.332 176.000 -0.119 0.000 1.012 64 Q CA -0.807 54.886 55.803 -0.183 0.000 0.824 64 Q CB 2.617 31.298 28.738 -0.095 0.000 1.290 64 Q HN 0.757 nan 8.270 nan 0.000 0.449 65 T N -2.253 112.219 114.554 -0.135 0.000 2.907 65 T HA 0.358 4.710 4.350 0.004 0.000 0.290 65 T C 0.684 175.245 174.700 -0.231 0.000 1.066 65 T CA -0.995 60.991 62.100 -0.190 0.000 1.012 65 T CB 1.662 70.433 68.868 -0.162 0.000 1.184 65 T HN 0.706 nan 8.240 nan 0.000 0.522 66 R N -0.340 119.947 120.500 -0.356 0.000 2.204 66 R HA -0.196 4.147 4.340 0.004 0.000 0.253 66 R C 1.036 177.222 176.300 -0.189 0.000 1.172 66 R CA 1.762 57.669 56.100 -0.322 0.000 0.994 66 R CB -0.451 29.608 30.300 -0.402 0.000 0.874 66 R HN 0.691 nan 8.270 nan 0.000 0.462 67 H N -1.071 117.958 119.070 -0.069 0.000 2.517 67 H HA 0.337 4.895 4.556 0.003 0.000 0.282 67 H C 0.877 176.178 175.328 -0.046 0.000 1.023 67 H CA 0.687 56.706 56.048 -0.049 0.000 1.169 67 H CB 0.423 30.161 29.762 -0.040 0.000 1.454 67 H HN 0.486 nan 8.280 nan 0.000 0.556 68 G N 0.165 108.980 108.800 0.026 0.000 2.422 68 G HA2 -0.123 3.840 3.960 0.004 0.000 0.607 68 G HA3 -0.123 3.840 3.960 0.004 0.000 0.607 68 G C -0.482 174.389 174.900 -0.049 0.000 1.270 68 G CA -0.464 44.636 45.100 0.001 0.000 0.992 68 G HN 0.432 nan 8.290 nan 0.000 0.499 69 V N -1.202 118.672 119.914 -0.066 0.000 2.997 69 V HA 0.937 5.060 4.120 0.004 0.000 0.311 69 V C 0.449 176.466 176.094 -0.128 0.000 1.066 69 V CA -0.110 62.081 62.300 -0.181 0.000 1.039 69 V CB 1.525 33.197 31.823 -0.251 0.000 1.081 69 V HN 1.875 nan 8.190 nan 0.000 0.467 70 I N 0.944 121.396 120.570 -0.197 0.000 2.882 70 I HA 0.504 4.677 4.170 0.004 0.000 0.298 70 I C -1.179 174.890 176.117 -0.080 0.000 1.462 70 I CA -0.417 60.834 61.300 -0.082 0.000 1.000 70 I CB 2.171 40.146 38.000 -0.043 0.000 1.340 70 I HN 1.029 nan 8.210 nan 0.000 0.462 71 E N 4.042 124.251 120.200 0.014 0.000 2.176 71 E HA 0.496 4.848 4.350 0.004 0.000 0.267 71 E C -1.156 175.469 176.600 0.042 0.000 0.893 71 E CA -0.643 55.798 56.400 0.068 0.000 0.761 71 E CB 1.455 31.225 29.700 0.117 0.000 1.133 71 E HN 0.545 nan 8.360 nan 0.000 0.409 72 S N 3.353 119.077 115.700 0.040 0.000 2.499 72 S HA 0.270 4.743 4.470 0.004 0.000 0.279 72 S C 0.055 174.676 174.600 0.034 0.000 1.219 72 S CA -0.668 57.550 58.200 0.030 0.000 1.062 72 S CB 1.167 64.380 63.200 0.023 0.000 0.978 72 S HN 0.615 nan 8.310 nan 0.000 0.489 73 E N 2.164 122.380 120.200 0.028 0.000 2.736 73 E HA 0.259 4.612 4.350 0.004 0.000 0.208 73 E C 0.135 176.747 176.600 0.019 0.000 0.996 73 E CA -0.472 55.943 56.400 0.025 0.000 1.104 73 E CB 0.681 30.395 29.700 0.024 0.000 1.111 73 E HN 0.789 nan 8.360 nan 0.000 0.455 74 G N 1.480 110.291 108.800 0.018 0.000 3.378 74 G HA2 0.198 4.160 3.960 0.004 0.000 0.332 74 G HA3 0.198 4.160 3.960 0.004 0.000 0.332 74 G C -0.239 174.669 174.900 0.012 0.000 1.490 74 G CA -0.317 44.792 45.100 0.014 0.000 1.068 74 G HN -0.169 nan 8.290 nan 0.000 0.492 75 K N 0.000 120.406 120.400 0.010 0.000 2.780 75 K HA 0.000 4.323 4.320 0.004 0.000 0.191 75 K CA 0.000 56.291 56.287 0.007 0.000 0.838 75 K CB 0.000 32.504 32.500 0.006 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543