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 3e4u_1_B DATA FIRST_RESID 7 DATA SEQUENCE SCIQFTRHAS DVLLNLNRLR SRDILTDVVI VVSXEQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK CNLSVINLXX EINPEGFCIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK ASE 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 0.327 7 S C 0.000 174.609 174.600 0.015 0.000 1.055 7 S CA 0.000 58.207 58.200 0.011 0.000 1.107 7 S CB 0.000 63.204 63.200 0.007 0.000 0.593 8 C N 2.320 121.630 119.300 0.017 0.000 3.355 8 C HA 0.554 5.012 4.460 -0.003 0.000 0.287 8 C C -1.048 173.957 174.990 0.026 0.000 1.036 8 C CA -0.422 58.610 59.018 0.023 0.000 1.246 8 C CB -1.051 26.698 27.740 0.016 0.000 1.754 8 C HN 0.623 nan 8.230 nan 0.000 0.592 9 I N 5.013 125.610 120.570 0.045 0.000 2.307 9 I HA 0.263 4.431 4.170 -0.003 0.000 0.287 9 I C 0.348 176.529 176.117 0.107 0.000 1.054 9 I CA 0.076 61.398 61.300 0.035 0.000 1.218 9 I CB 0.936 38.955 38.000 0.031 0.000 1.398 9 I HN 0.627 nan 8.210 nan 0.000 0.475 10 Q N 5.744 125.586 119.800 0.070 0.000 2.243 10 Q HA 0.494 4.832 4.340 -0.003 0.000 0.252 10 Q C -1.329 174.760 176.000 0.147 0.000 0.909 10 Q CA -0.444 55.451 55.803 0.152 0.000 0.922 10 Q CB 1.411 30.206 28.738 0.095 0.000 1.215 10 Q HN 0.427 nan 8.270 nan 0.000 0.427 11 F N 1.751 121.699 119.950 -0.004 0.000 2.404 11 F HA 0.183 4.707 4.527 -0.003 0.000 0.358 11 F C 1.392 177.225 175.800 0.056 0.000 1.120 11 F CA -0.525 57.483 58.000 0.014 0.000 1.144 11 F CB 1.789 40.783 39.000 -0.010 0.000 1.133 11 F HN 0.774 nan 8.300 nan 0.000 0.495 12 T N 2.363 117.004 114.554 0.145 0.000 3.067 12 T HA -0.016 4.332 4.350 -0.003 0.000 0.257 12 T C 1.860 176.619 174.700 0.099 0.000 1.105 12 T CA 0.891 63.049 62.100 0.096 0.000 1.104 12 T CB -0.064 68.826 68.868 0.036 0.000 0.925 12 T HN 0.502 nan 8.240 nan 0.000 0.498 13 R N -0.272 120.306 120.500 0.131 0.000 2.359 13 R HA 0.144 4.482 4.340 -0.003 0.000 0.231 13 R C 1.846 178.231 176.300 0.141 0.000 0.913 13 R CA 0.026 56.191 56.100 0.109 0.000 1.075 13 R CB -0.059 30.298 30.300 0.095 0.000 1.087 13 R HN 0.530 nan 8.270 nan 0.000 0.515 14 H N -0.709 118.413 119.070 0.086 0.000 2.399 14 H HA 0.086 4.640 4.556 -0.003 0.000 0.300 14 H C 1.562 176.886 175.328 -0.006 0.000 1.048 14 H CA 1.156 57.228 56.048 0.040 0.000 1.370 14 H CB 0.406 30.187 29.762 0.031 0.000 1.428 14 H HN 0.269 nan 8.280 nan 0.000 0.534 15 A N 0.475 123.198 122.820 -0.161 0.000 1.917 15 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 15 A C 2.675 180.151 177.584 -0.181 0.000 1.182 15 A CA 2.029 53.937 52.037 -0.216 0.000 0.633 15 A CB -0.996 17.945 19.000 -0.097 0.000 0.819 15 A HN 0.492 nan 8.150 nan 0.000 0.448 16 S N -0.766 114.875 115.700 -0.098 0.000 2.406 16 S HA -0.140 4.328 4.470 -0.003 0.000 0.228 16 S C 1.595 176.153 174.600 -0.069 0.000 1.020 16 S CA 1.428 59.585 58.200 -0.072 0.000 0.965 16 S CB -0.450 62.733 63.200 -0.028 0.000 0.798 16 S HN 0.562 nan 8.310 nan 0.000 0.488 17 D N 0.698 121.059 120.400 -0.065 0.000 2.149 17 D HA -0.007 4.631 4.640 -0.003 0.000 0.201 17 D C 2.066 178.309 176.300 -0.095 0.000 0.972 17 D CA 0.726 54.699 54.000 -0.045 0.000 0.835 17 D CB -0.405 40.404 40.800 0.015 0.000 0.966 17 D HN 0.260 nan 8.370 nan 0.000 0.476 18 V N 1.164 120.955 119.914 -0.204 0.000 2.332 18 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 18 V C 2.442 178.450 176.094 -0.143 0.000 1.055 18 V CA 1.080 63.251 62.300 -0.216 0.000 1.038 18 V CB -0.276 31.328 31.823 -0.365 0.000 0.651 18 V HN 0.136 nan 8.190 nan 0.000 0.450 19 L N -0.280 120.860 121.223 -0.139 0.000 2.056 19 L HA -0.089 4.249 4.340 -0.003 0.000 0.207 19 L C 2.191 179.039 176.870 -0.037 0.000 1.078 19 L CA 1.970 56.742 54.840 -0.113 0.000 0.749 19 L CB -0.604 41.375 42.059 -0.133 0.000 0.901 19 L HN 0.408 nan 8.230 nan 0.000 0.433 20 L N -1.537 119.669 121.223 -0.027 0.000 2.156 20 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 20 L C 2.015 178.899 176.870 0.023 0.000 1.095 20 L CA 1.333 56.179 54.840 0.010 0.000 0.770 20 L CB -0.542 41.519 42.059 0.003 0.000 0.914 20 L HN 0.241 nan 8.230 nan 0.000 0.439 21 N N 0.510 119.210 118.700 -0.000 0.000 2.188 21 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 21 N C 1.907 177.435 175.510 0.029 0.000 1.018 21 N CA 1.608 54.662 53.050 0.005 0.000 0.858 21 N CB -0.348 38.129 38.487 -0.018 0.000 0.989 21 N HN 0.394 nan 8.380 nan 0.000 0.426 22 L N 0.556 121.796 121.223 0.028 0.000 2.056 22 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 22 L C 2.075 179.135 176.870 0.318 0.000 1.078 22 L CA 0.890 55.788 54.840 0.097 0.000 0.749 22 L CB -0.486 41.568 42.059 -0.008 0.000 0.901 22 L HN 0.137 nan 8.230 nan 0.000 0.433 23 N N 0.536 119.410 118.700 0.291 0.000 2.104 23 N HA -0.198 4.540 4.740 -0.003 0.000 0.190 23 N C 1.962 177.536 175.510 0.107 0.000 1.024 23 N CA 1.512 54.707 53.050 0.241 0.000 0.853 23 N CB 0.001 38.580 38.487 0.152 0.000 1.008 23 N HN 0.120 nan 8.380 nan 0.000 0.424 24 R N -0.183 120.367 120.500 0.084 0.000 2.075 24 R HA 0.011 4.349 4.340 -0.003 0.000 0.232 24 R C 2.191 178.529 176.300 0.062 0.000 1.126 24 R CA 0.974 57.105 56.100 0.051 0.000 0.963 24 R CB -0.324 29.997 30.300 0.035 0.000 0.858 24 R HN 0.295 nan 8.270 nan 0.000 0.435 25 L N 0.053 121.335 121.223 0.099 0.000 1.990 25 L HA -0.272 4.066 4.340 -0.003 0.000 0.213 25 L C 2.754 179.721 176.870 0.160 0.000 1.072 25 L CA 1.679 56.601 54.840 0.137 0.000 0.755 25 L CB -0.625 41.527 42.059 0.154 0.000 0.889 25 L HN 0.256 nan 8.230 nan 0.000 0.432 26 R N -0.076 120.533 120.500 0.182 0.000 2.083 26 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 26 R C 2.468 178.720 176.300 -0.080 0.000 1.137 26 R CA 1.827 57.885 56.100 -0.070 0.000 0.951 26 R CB -0.161 29.914 30.300 -0.375 0.000 0.851 26 R HN 0.174 nan 8.270 nan 0.000 0.434 27 S N -0.060 115.615 115.700 -0.041 0.000 2.440 27 S HA -0.067 4.401 4.470 -0.003 0.000 0.238 27 S C 1.451 176.042 174.600 -0.014 0.000 1.010 27 S CA 1.107 59.290 58.200 -0.029 0.000 0.972 27 S CB -0.047 63.148 63.200 -0.009 0.000 0.774 27 S HN 0.376 nan 8.310 nan 0.000 0.501 28 R N 0.338 120.839 120.500 0.002 0.000 2.397 28 R HA 0.140 4.478 4.340 -0.003 0.000 0.241 28 R C -0.252 176.050 176.300 0.002 0.000 0.914 28 R CA 0.237 56.340 56.100 0.005 0.000 1.071 28 R CB 0.208 30.518 30.300 0.016 0.000 1.116 28 R HN 0.143 nan 8.270 nan 0.000 0.524 29 D N 1.160 121.556 120.400 -0.007 0.000 2.705 29 D HA -0.181 4.457 4.640 -0.003 0.000 0.240 29 D C -1.106 175.207 176.300 0.023 0.000 1.137 29 D CA 0.594 54.586 54.000 -0.014 0.000 0.677 29 D CB -0.932 39.851 40.800 -0.029 0.000 1.049 29 D HN 0.257 nan 8.370 nan 0.000 0.427 30 I N 1.148 121.761 120.570 0.073 0.000 2.339 30 I HA 0.264 4.432 4.170 -0.003 0.000 0.290 30 I C 1.497 177.714 176.117 0.168 0.000 0.994 30 I CA -0.737 60.615 61.300 0.087 0.000 1.191 30 I CB 1.111 39.149 38.000 0.063 0.000 1.343 30 I HN 0.241 nan 8.210 nan 0.000 0.458 31 L N 3.489 124.780 121.223 0.113 0.000 5.051 31 L HA -0.208 4.130 4.340 -0.003 0.000 0.432 31 L C 0.773 177.790 176.870 0.246 0.000 1.055 31 L CA 0.676 55.590 54.840 0.122 0.000 1.095 31 L CB -1.757 40.329 42.059 0.045 0.000 1.957 31 L HN 0.841 nan 8.230 nan 0.000 0.727 32 T N -2.235 112.447 114.554 0.214 0.000 2.916 32 T HA 0.336 4.684 4.350 -0.003 0.000 0.303 32 T C 0.605 175.311 174.700 0.010 0.000 1.025 32 T CA 0.275 62.390 62.100 0.026 0.000 1.142 32 T CB 1.143 69.874 68.868 -0.227 0.000 0.947 32 T HN 0.342 nan 8.240 nan 0.000 0.544 33 D N 0.748 121.137 120.400 -0.018 0.000 2.582 33 D HA 0.333 4.971 4.640 -0.003 0.000 0.246 33 D C -0.289 175.972 176.300 -0.064 0.000 1.334 33 D CA -0.406 53.574 54.000 -0.033 0.000 0.805 33 D CB 0.080 40.862 40.800 -0.029 0.000 1.087 33 D HN 0.513 nan 8.370 nan 0.000 0.499 34 V N 0.361 120.230 119.914 -0.074 0.000 2.817 34 V HA 0.430 4.548 4.120 -0.003 0.000 0.303 34 V C -1.560 174.518 176.094 -0.026 0.000 1.151 34 V CA -0.806 61.464 62.300 -0.051 0.000 0.929 34 V CB 2.330 34.084 31.823 -0.114 0.000 1.030 34 V HN -0.007 nan 8.190 nan 0.000 0.427 35 V N 7.226 127.147 119.914 0.010 0.000 2.350 35 V HA 0.513 4.631 4.120 -0.003 0.000 0.276 35 V C -0.074 176.051 176.094 0.052 0.000 1.028 35 V CA -0.659 61.647 62.300 0.011 0.000 0.860 35 V CB 1.322 33.143 31.823 -0.004 0.000 0.990 35 V HN 0.613 nan 8.190 nan 0.000 0.453 36 I N 5.731 126.337 120.570 0.061 0.000 2.337 36 I HA 0.225 4.393 4.170 -0.003 0.000 0.291 36 I C 0.184 176.312 176.117 0.019 0.000 1.046 36 I CA -0.371 60.969 61.300 0.067 0.000 1.324 36 I CB 1.276 39.281 38.000 0.008 0.000 1.409 36 I HN 0.289 nan 8.210 nan 0.000 0.494 37 V N 7.834 127.760 119.914 0.020 0.000 2.304 37 V HA 0.196 4.314 4.120 -0.003 0.000 0.262 37 V C 0.326 176.418 176.094 -0.005 0.000 1.061 37 V CA -0.581 61.712 62.300 -0.011 0.000 0.872 37 V CB 1.070 32.891 31.823 -0.002 0.000 1.077 37 V HN 0.418 nan 8.190 nan 0.000 0.480 38 V N 4.658 124.568 119.914 -0.007 0.000 2.304 38 V HA 0.518 4.636 4.120 -0.003 0.000 0.269 38 V C 0.590 176.715 176.094 0.052 0.000 1.036 38 V CA 0.334 62.649 62.300 0.025 0.000 0.840 38 V CB 0.419 32.243 31.823 0.001 0.000 1.036 38 V HN 1.108 nan 8.190 nan 0.000 0.466 42 Q N 0.890 120.415 119.800 -0.459 0.000 2.214 42 Q HA 0.559 4.897 4.340 -0.003 0.000 0.251 42 Q C -1.201 174.346 176.000 -0.756 0.000 0.936 42 Q CA -0.454 55.106 55.803 -0.406 0.000 0.894 42 Q CB 1.293 29.892 28.738 -0.233 0.000 1.252 42 Q HN 0.297 nan 8.270 nan 0.000 0.448 43 F N 0.778 120.657 119.950 -0.119 0.000 2.671 43 F HA 0.373 4.899 4.527 -0.002 0.000 0.332 43 F C -0.270 175.476 175.800 -0.090 0.000 1.189 43 F CA -0.832 57.114 58.000 -0.091 0.000 0.988 43 F CB 1.402 40.352 39.000 -0.083 0.000 1.258 43 F HN 0.228 nan 8.300 nan 0.000 0.471 44 R N 2.359 122.881 120.500 0.036 0.000 2.438 44 R HA 0.798 5.136 4.340 -0.003 0.000 0.287 44 R C -0.241 175.987 176.300 -0.120 0.000 1.077 44 R CA -0.246 55.822 56.100 -0.053 0.000 1.034 44 R CB 1.043 31.287 30.300 -0.093 0.000 0.993 44 R HN 0.757 nan 8.270 nan 0.000 0.459 45 A N 1.854 124.564 122.820 -0.185 0.000 2.493 45 A HA 0.405 4.723 4.320 -0.003 0.000 0.300 45 A C -1.588 175.807 177.584 -0.316 0.000 1.152 45 A CA -0.932 50.938 52.037 -0.280 0.000 0.643 45 A CB 1.186 20.161 19.000 -0.041 0.000 1.316 45 A HN 0.726 nan 8.150 nan 0.000 0.469 46 H N 0.919 120.052 119.070 0.105 0.000 2.467 46 H HA 0.335 4.889 4.556 -0.003 0.000 0.326 46 H C 0.414 175.664 175.328 -0.130 0.000 1.094 46 H CA -0.402 55.640 56.048 -0.010 0.000 1.253 46 H CB 1.666 31.448 29.762 0.033 0.000 1.439 46 H HN 0.744 nan 8.280 nan 0.000 0.479 47 K N 1.129 121.416 120.400 -0.189 0.000 2.032 47 K HA -0.214 4.104 4.320 -0.003 0.000 0.218 47 K C 2.004 178.471 176.600 -0.222 0.000 1.054 47 K CA 2.704 58.702 56.287 -0.481 0.000 0.941 47 K CB -0.276 31.832 32.500 -0.653 0.000 0.720 47 K HN 0.732 nan 8.250 nan 0.000 0.449 48 T N -0.440 114.051 114.554 -0.106 0.000 2.680 48 T HA -0.207 4.141 4.350 -0.003 0.000 0.268 48 T C 2.023 176.706 174.700 -0.030 0.000 1.033 48 T CA 2.035 64.108 62.100 -0.045 0.000 1.152 48 T CB -0.876 67.959 68.868 -0.056 0.000 0.859 48 T HN 0.007 nan 8.240 nan 0.000 0.452 49 V N 1.664 121.548 119.914 -0.051 0.000 2.407 49 V HA 0.056 4.174 4.120 -0.003 0.000 0.245 49 V C 2.773 178.836 176.094 -0.052 0.000 1.041 49 V CA 1.188 63.408 62.300 -0.133 0.000 1.040 49 V CB -0.774 30.828 31.823 -0.368 0.000 0.671 49 V HN 0.433 nan 8.190 nan 0.000 0.455 50 L N -0.673 120.547 121.223 -0.004 0.000 2.013 50 L HA -0.264 4.074 4.340 -0.003 0.000 0.212 50 L C 2.563 179.579 176.870 0.243 0.000 1.073 50 L CA 2.003 56.880 54.840 0.062 0.000 0.753 50 L CB -0.650 41.322 42.059 -0.145 0.000 0.890 50 L HN 0.284 nan 8.230 nan 0.000 0.432 51 M N -0.557 119.205 119.600 0.270 0.000 2.279 51 M HA -0.146 4.332 4.480 -0.003 0.000 0.264 51 M C 2.352 178.820 176.300 0.280 0.000 1.062 51 M CA 1.645 57.172 55.300 0.378 0.000 1.099 51 M CB -0.466 32.358 32.600 0.373 0.000 1.394 51 M HN 0.323 nan 8.290 nan 0.000 0.426 52 A N -1.096 121.808 122.820 0.141 0.000 2.067 52 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 52 A C 2.031 179.646 177.584 0.052 0.000 1.156 52 A CA 1.017 53.092 52.037 0.064 0.000 0.683 52 A CB -0.617 18.377 19.000 -0.010 0.000 0.808 52 A HN 0.608 nan 8.150 nan 0.000 0.455 53 C N -1.338 118.012 119.300 0.083 0.000 2.865 53 C HA 0.425 4.883 4.460 -0.003 0.000 0.280 53 C C 1.182 176.258 174.990 0.143 0.000 1.255 53 C CA 0.377 59.453 59.018 0.096 0.000 1.705 53 C CB -0.555 27.232 27.740 0.078 0.000 2.080 53 C HN 0.462 nan 8.230 nan 0.000 0.591 54 S N -0.213 115.599 115.700 0.187 0.000 2.672 54 S HA 0.520 4.988 4.470 -0.003 0.000 0.291 54 S C 0.776 175.480 174.600 0.172 0.000 1.145 54 S CA 0.326 58.635 58.200 0.182 0.000 1.013 54 S CB 1.203 64.580 63.200 0.295 0.000 1.017 54 S HN 0.393 nan 8.310 nan 0.000 0.487 55 G N 3.558 112.402 108.800 0.072 0.000 2.408 55 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.217 55 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.217 55 G C 1.205 176.132 174.900 0.045 0.000 1.150 55 G CA 0.985 46.124 45.100 0.066 0.000 0.776 55 G HN 0.659 nan 8.290 nan 0.000 0.542 56 L N 0.108 121.272 121.223 -0.097 0.000 1.955 56 L HA 0.086 4.424 4.340 -0.003 0.000 0.213 56 L C 2.588 179.325 176.870 -0.221 0.000 1.072 56 L CA 1.779 56.459 54.840 -0.266 0.000 0.755 56 L CB -1.002 40.715 42.059 -0.570 0.000 0.888 56 L HN 0.246 nan 8.230 nan 0.000 0.432 57 F N -1.801 118.117 119.950 -0.054 0.000 2.202 57 F HA -0.297 4.228 4.527 -0.003 0.000 0.301 57 F C 2.389 178.192 175.800 0.006 0.000 1.082 57 F CA 1.664 59.621 58.000 -0.071 0.000 1.313 57 F CB -0.515 38.624 39.000 0.231 0.000 1.024 57 F HN 0.234 nan 8.300 nan 0.000 0.495 58 Y N 0.736 121.144 120.300 0.180 0.000 2.181 58 Y HA -0.333 4.215 4.550 -0.004 0.000 0.288 58 Y C 2.775 178.709 175.900 0.057 0.000 1.146 58 Y CA 1.704 59.892 58.100 0.147 0.000 1.164 58 Y CB -0.569 37.949 38.460 0.097 0.000 0.982 58 Y HN 0.087 nan 8.280 nan 0.000 0.515 59 S N -0.103 115.633 115.700 0.061 0.000 2.368 59 S HA -0.212 4.256 4.470 -0.003 0.000 0.224 59 S C 1.994 176.499 174.600 -0.157 0.000 1.029 59 S CA 1.587 59.766 58.200 -0.035 0.000 0.988 59 S CB -0.984 62.208 63.200 -0.013 0.000 0.838 59 S HN 0.525 nan 8.310 nan 0.000 0.462 60 I N 0.304 120.721 120.570 -0.255 0.000 2.163 60 I HA -0.154 4.014 4.170 -0.003 0.000 0.243 60 I C 2.009 177.932 176.117 -0.324 0.000 1.085 60 I CA 1.802 62.877 61.300 -0.375 0.000 1.347 60 I CB -0.401 37.211 38.000 -0.647 0.000 1.044 60 I HN 0.302 nan 8.210 nan 0.000 0.408 61 F N -0.200 119.730 119.950 -0.034 0.000 2.710 61 F HA -0.045 4.480 4.527 -0.003 0.000 0.298 61 F C 2.343 178.059 175.800 -0.141 0.000 1.137 61 F CA 0.686 58.651 58.000 -0.059 0.000 1.444 61 F CB -0.280 38.703 39.000 -0.029 0.000 1.111 61 F HN 0.105 nan 8.300 nan 0.000 0.580 62 T N -3.571 110.907 114.554 -0.126 0.000 3.163 62 T HA 0.032 4.380 4.350 -0.003 0.000 0.252 62 T C 0.059 174.714 174.700 -0.076 0.000 1.056 62 T CA -0.342 61.662 62.100 -0.159 0.000 0.947 62 T CB -0.405 68.255 68.868 -0.347 0.000 1.016 62 T HN -0.081 nan 8.240 nan 0.000 0.554 63 D N 1.238 121.608 120.400 -0.050 0.000 2.280 63 D HA 0.206 4.844 4.640 -0.003 0.000 0.243 63 D C 1.154 177.453 176.300 -0.001 0.000 1.129 63 D CA -0.474 53.510 54.000 -0.026 0.000 0.848 63 D CB 1.506 42.285 40.800 -0.035 0.000 1.107 63 D HN -0.034 nan 8.370 nan 0.000 0.471 64 Q N 2.932 122.733 119.800 0.002 0.000 2.167 64 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 64 Q C 1.691 177.699 176.000 0.013 0.000 0.970 64 Q CA 0.593 56.403 55.803 0.011 0.000 0.855 64 Q CB -0.082 28.662 28.738 0.008 0.000 0.911 64 Q HN 0.537 nan 8.270 nan 0.000 0.438 65 L N 1.603 122.831 121.223 0.009 0.000 2.141 65 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 65 L C 1.527 178.407 176.870 0.016 0.000 1.094 65 L CA 1.743 56.589 54.840 0.010 0.000 0.763 65 L CB -0.064 41.998 42.059 0.005 0.000 0.908 65 L HN 0.178 nan 8.230 nan 0.000 0.437 66 K N -2.637 117.774 120.400 0.018 0.000 2.514 66 K HA 0.257 4.575 4.320 -0.003 0.000 0.207 66 K C -0.128 176.513 176.600 0.068 0.000 1.035 66 K CA -0.306 56.001 56.287 0.033 0.000 1.113 66 K CB -0.392 32.116 32.500 0.013 0.000 0.846 66 K HN 0.056 nan 8.250 nan 0.000 0.491 67 C N 1.825 121.160 119.300 0.059 0.000 2.350 67 C HA 0.292 4.750 4.460 -0.003 0.000 0.348 67 C C -0.022 174.998 174.990 0.050 0.000 1.260 67 C CA -0.606 58.454 59.018 0.070 0.000 1.966 67 C CB -0.141 27.631 27.740 0.053 0.000 2.380 67 C HN 0.593 nan 8.230 nan 0.000 0.535 68 N N 3.148 121.877 118.700 0.049 0.000 2.908 68 N HA 0.289 5.027 4.740 -0.003 0.000 0.316 68 N C -0.736 174.816 175.510 0.069 0.000 1.619 68 N CA -0.281 52.804 53.050 0.058 0.000 1.045 68 N CB 0.193 38.699 38.487 0.032 0.000 1.357 68 N HN 0.561 nan 8.380 nan 0.000 0.501 69 L N 0.903 122.185 121.223 0.097 0.000 2.525 69 L HA -0.026 4.312 4.340 -0.003 0.000 0.278 69 L C 1.768 178.701 176.870 0.105 0.000 1.218 69 L CA 0.016 54.914 54.840 0.096 0.000 0.878 69 L CB 0.667 42.791 42.059 0.108 0.000 1.127 69 L HN 0.442 nan 8.230 nan 0.000 0.492 70 S N 2.451 118.192 115.700 0.069 0.000 2.446 70 S HA 0.033 4.501 4.470 -0.003 0.000 0.225 70 S C 0.462 175.105 174.600 0.071 0.000 1.016 70 S CA -0.112 58.118 58.200 0.051 0.000 0.943 70 S CB 0.268 63.483 63.200 0.025 0.000 0.786 70 S HN 0.353 nan 8.310 nan 0.000 0.508 71 V N 3.320 123.285 119.914 0.084 0.000 2.407 71 V HA 0.510 4.628 4.120 -0.003 0.000 0.291 71 V C -0.841 175.324 176.094 0.118 0.000 1.018 71 V CA -0.802 61.548 62.300 0.083 0.000 0.842 71 V CB 1.483 33.336 31.823 0.049 0.000 0.996 71 V HN 0.354 nan 8.190 nan 0.000 0.426 72 I N 4.653 125.318 120.570 0.159 0.000 2.371 72 I HA 0.351 4.519 4.170 -0.003 0.000 0.282 72 I C 0.082 176.285 176.117 0.144 0.000 1.031 72 I CA -0.430 60.975 61.300 0.176 0.000 1.180 72 I CB 1.138 39.310 38.000 0.286 0.000 1.336 72 I HN 0.597 nan 8.210 nan 0.000 0.467 73 N N 7.358 126.116 118.700 0.097 0.000 2.442 73 N HA 0.337 5.075 4.740 -0.003 0.000 0.265 73 N C 0.034 175.602 175.510 0.097 0.000 1.138 73 N CA -0.277 52.819 53.050 0.076 0.000 0.956 73 N CB 2.060 40.575 38.487 0.048 0.000 1.067 73 N HN 0.443 nan 8.380 nan 0.000 0.474 78 I N 1.797 122.359 120.570 -0.014 0.000 2.785 78 I HA 0.273 4.441 4.170 -0.003 0.000 0.302 78 I C -0.180 175.987 176.117 0.084 0.000 1.069 78 I CA -1.196 60.126 61.300 0.036 0.000 1.045 78 I CB 1.523 39.620 38.000 0.162 0.000 1.236 78 I HN 0.536 nan 8.210 nan 0.000 0.429 79 N N 4.624 123.382 118.700 0.096 0.000 2.513 79 N HA 0.259 4.997 4.740 -0.003 0.000 0.268 79 N C -2.423 173.198 175.510 0.185 0.000 1.180 79 N CA -1.057 52.059 53.050 0.110 0.000 0.948 79 N CB 0.377 38.912 38.487 0.081 0.000 1.083 79 N HN 0.243 nan 8.380 nan 0.000 0.455 80 P HA -0.171 nan 4.420 nan 0.000 0.215 80 P C 1.081 178.575 177.300 0.325 0.000 1.157 80 P CA 1.063 64.361 63.100 0.329 0.000 0.859 80 P CB 0.194 32.056 31.700 0.270 0.000 0.786 81 E N -0.124 120.202 120.200 0.211 0.000 2.110 81 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 81 E C 2.101 178.769 176.600 0.114 0.000 0.988 81 E CA 1.498 57.994 56.400 0.161 0.000 0.804 81 E CB -0.930 28.831 29.700 0.102 0.000 0.745 81 E HN 0.142 nan 8.360 nan 0.000 0.458 82 G N 0.039 108.899 108.800 0.100 0.000 2.443 82 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.219 82 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.219 82 G C 1.328 176.253 174.900 0.042 0.000 1.131 82 G CA 0.398 45.530 45.100 0.054 0.000 0.775 82 G HN 0.361 nan 8.290 nan 0.000 0.547 83 F N 0.549 120.467 119.950 -0.053 0.000 2.163 83 F HA -0.052 4.473 4.527 -0.004 0.000 0.297 83 F C 2.720 178.315 175.800 -0.343 0.000 1.094 83 F CA 1.366 59.262 58.000 -0.174 0.000 1.290 83 F CB -0.260 38.600 39.000 -0.234 0.000 1.017 83 F HN 0.226 nan 8.300 nan 0.000 0.483 84 C N 0.990 120.248 119.300 -0.069 0.000 2.429 84 C HA -0.172 4.286 4.460 -0.003 0.000 0.277 84 C C 2.644 177.624 174.990 -0.018 0.000 1.262 84 C CA 1.394 60.374 59.018 -0.063 0.000 1.733 84 C CB -1.431 26.449 27.740 0.233 0.000 2.010 84 C HN 0.560 nan 8.230 nan 0.000 0.483 85 I N 0.529 121.095 120.570 -0.007 0.000 2.353 85 I HA -0.136 4.032 4.170 -0.003 0.000 0.248 85 I C 2.484 178.600 176.117 -0.001 0.000 1.119 85 I CA 1.297 62.599 61.300 0.003 0.000 1.417 85 I CB -0.434 37.561 38.000 -0.009 0.000 1.078 85 I HN 0.341 nan 8.210 nan 0.000 0.421 86 L N -0.008 121.166 121.223 -0.082 0.000 2.201 86 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 86 L C 2.516 179.356 176.870 -0.049 0.000 1.105 86 L CA 0.780 55.575 54.840 -0.076 0.000 0.775 86 L CB -0.346 41.580 42.059 -0.220 0.000 0.913 86 L HN 0.296 nan 8.230 nan 0.000 0.440 87 L N -0.130 120.995 121.223 -0.165 0.000 2.109 87 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 87 L C 1.950 178.868 176.870 0.079 0.000 1.086 87 L CA 1.718 56.526 54.840 -0.054 0.000 0.760 87 L CB -0.493 41.527 42.059 -0.064 0.000 0.910 87 L HN 0.122 nan 8.230 nan 0.000 0.437 88 D N -0.878 119.557 120.400 0.059 0.000 2.092 88 D HA -0.267 4.371 4.640 -0.003 0.000 0.193 88 D C 1.999 178.375 176.300 0.127 0.000 0.994 88 D CA 1.593 55.645 54.000 0.086 0.000 0.828 88 D CB -0.330 40.516 40.800 0.075 0.000 0.963 88 D HN 0.374 nan 8.370 nan 0.000 0.450 89 F N 0.877 120.834 119.950 0.012 0.000 2.095 89 F HA -0.195 4.330 4.527 -0.004 0.000 0.298 89 F C 2.322 178.140 175.800 0.029 0.000 1.104 89 F CA 1.392 59.398 58.000 0.009 0.000 1.232 89 F CB -0.316 38.671 39.000 -0.022 0.000 0.987 89 F HN -0.101 nan 8.300 nan 0.000 0.475 90 M N -1.403 118.179 119.600 -0.030 0.000 2.108 90 M HA -0.264 4.214 4.480 -0.003 0.000 0.261 90 M C 1.728 177.900 176.300 -0.214 0.000 1.066 90 M CA 1.839 57.062 55.300 -0.129 0.000 1.107 90 M CB -0.670 31.966 32.600 0.059 0.000 1.356 90 M HN 0.168 nan 8.290 nan 0.000 0.406 91 Y N -0.736 119.477 120.300 -0.145 0.000 2.482 91 Y HA 0.007 4.557 4.550 -0.000 0.000 0.270 91 Y C 2.328 178.155 175.900 -0.122 0.000 1.152 91 Y CA 1.095 59.133 58.100 -0.103 0.000 1.292 91 Y CB -0.049 38.390 38.460 -0.035 0.000 1.070 91 Y HN 0.350 nan 8.280 nan 0.000 0.528 92 T N -7.421 107.107 114.554 -0.044 0.000 3.041 92 T HA 0.187 4.535 4.350 -0.003 0.000 0.276 92 T C 1.010 175.628 174.700 -0.137 0.000 0.948 92 T CA 0.507 62.574 62.100 -0.055 0.000 0.885 92 T CB -0.155 68.720 68.868 0.012 0.000 1.175 92 T HN -0.049 nan 8.240 nan 0.000 0.529 93 S N 0.469 115.956 115.700 -0.355 0.000 2.981 93 S HA -0.173 4.295 4.470 -0.003 0.000 0.274 93 S C 0.296 174.885 174.600 -0.018 0.000 1.297 93 S CA 0.968 58.929 58.200 -0.398 0.000 1.266 93 S CB -1.130 61.945 63.200 -0.207 0.000 1.542 93 S HN 0.763 nan 8.310 nan 0.000 0.674 94 R N 0.070 120.623 120.500 0.089 0.000 2.346 94 R HA 0.617 4.955 4.340 -0.003 0.000 0.311 94 R C -0.614 175.909 176.300 0.372 0.000 0.983 94 R CA -0.598 55.627 56.100 0.207 0.000 0.880 94 R CB 0.984 31.346 30.300 0.104 0.000 1.100 94 R HN 0.143 nan 8.270 nan 0.000 0.453 95 L N 3.379 124.763 121.223 0.269 0.000 2.276 95 L HA 0.301 4.639 4.340 -0.003 0.000 0.286 95 L C -0.727 176.149 176.870 0.011 0.000 1.024 95 L CA -0.076 54.818 54.840 0.090 0.000 0.826 95 L CB 1.099 43.082 42.059 -0.126 0.000 1.211 95 L HN 0.547 nan 8.230 nan 0.000 0.422 96 N N 6.845 125.544 118.700 -0.002 0.000 2.918 96 N HA 0.260 4.998 4.740 -0.003 0.000 0.247 96 N C -0.824 174.622 175.510 -0.107 0.000 1.117 96 N CA -0.155 52.876 53.050 -0.032 0.000 1.005 96 N CB 0.709 39.197 38.487 0.001 0.000 1.297 96 N HN 0.510 nan 8.380 nan 0.000 0.513 97 L N 1.759 122.860 121.223 -0.204 0.000 2.379 97 L HA 0.521 4.859 4.340 -0.003 0.000 0.269 97 L C 0.562 177.193 176.870 -0.398 0.000 1.084 97 L CA -0.405 54.209 54.840 -0.376 0.000 0.802 97 L CB 0.912 42.574 42.059 -0.662 0.000 1.175 97 L HN 0.218 nan 8.230 nan 0.000 0.448 98 R N 0.852 121.137 120.500 -0.358 0.000 2.604 98 R HA 0.121 4.459 4.340 -0.003 0.000 0.261 98 R C -0.007 176.225 176.300 -0.112 0.000 1.080 98 R CA -0.770 55.215 56.100 -0.191 0.000 0.917 98 R CB 1.815 32.069 30.300 -0.076 0.000 1.252 98 R HN 0.557 nan 8.270 nan 0.000 0.456 99 E N 0.759 120.968 120.200 0.014 0.000 2.164 99 E HA -0.251 4.097 4.350 -0.003 0.000 0.206 99 E C 1.721 178.331 176.600 0.017 0.000 1.032 99 E CA 2.321 58.757 56.400 0.059 0.000 0.832 99 E CB -0.046 29.708 29.700 0.090 0.000 0.742 99 E HN 0.826 nan 8.360 nan 0.000 0.460 100 G N 0.221 109.025 108.800 0.006 0.000 2.572 100 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.216 100 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.216 100 G C 1.149 176.047 174.900 -0.004 0.000 1.133 100 G CA 0.905 46.008 45.100 0.006 0.000 0.791 100 G HN 0.390 nan 8.290 nan 0.000 0.538 101 N N -0.577 118.107 118.700 -0.026 0.000 2.210 101 N HA 0.136 4.874 4.740 -0.003 0.000 0.203 101 N C 1.653 177.134 175.510 -0.049 0.000 1.175 101 N CA -0.195 52.838 53.050 -0.029 0.000 0.894 101 N CB -0.175 38.292 38.487 -0.032 0.000 1.041 101 N HN 0.240 nan 8.380 nan 0.000 0.506 102 I N 0.236 120.763 120.570 -0.071 0.000 2.208 102 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 102 I C 1.450 177.540 176.117 -0.045 0.000 1.097 102 I CA 1.282 62.526 61.300 -0.093 0.000 1.363 102 I CB 0.047 37.983 38.000 -0.107 0.000 1.051 102 I HN 0.042 nan 8.210 nan 0.000 0.413 103 M N 0.655 120.244 119.600 -0.018 0.000 2.159 103 M HA -0.147 4.331 4.480 -0.003 0.000 0.263 103 M C 2.510 178.806 176.300 -0.007 0.000 1.063 103 M CA 1.906 57.202 55.300 -0.006 0.000 1.110 103 M CB -1.862 30.740 32.600 0.003 0.000 1.374 103 M HN 0.425 nan 8.290 nan 0.000 0.411 104 A N -0.137 122.680 122.820 -0.006 0.000 1.898 104 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 104 A C 2.460 180.043 177.584 -0.002 0.000 1.181 104 A CA 1.714 53.755 52.037 0.006 0.000 0.620 104 A CB -0.821 18.189 19.000 0.016 0.000 0.819 104 A HN 0.304 nan 8.150 nan 0.000 0.442 105 V N -0.328 119.568 119.914 -0.030 0.000 2.302 105 V HA -0.261 3.857 4.120 -0.003 0.000 0.243 105 V C 2.549 178.611 176.094 -0.054 0.000 1.036 105 V CA 2.000 64.268 62.300 -0.053 0.000 1.020 105 V CB -0.829 30.938 31.823 -0.093 0.000 0.657 105 V HN 0.691 nan 8.190 nan 0.000 0.453 106 M N 0.531 120.100 119.600 -0.052 0.000 2.089 106 M HA -0.278 4.200 4.480 -0.003 0.000 0.257 106 M C 2.123 178.411 176.300 -0.019 0.000 1.071 106 M CA 2.622 57.898 55.300 -0.040 0.000 1.096 106 M CB -0.320 32.263 32.600 -0.027 0.000 1.330 106 M HN 0.363 nan 8.290 nan 0.000 0.403 107 A N -0.362 122.456 122.820 -0.004 0.000 1.858 107 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 107 A C 2.073 179.685 177.584 0.046 0.000 1.190 107 A CA 2.327 54.373 52.037 0.014 0.000 0.617 107 A CB -1.401 17.604 19.000 0.009 0.000 0.827 107 A HN 0.613 nan 8.150 nan 0.000 0.443 108 T N 0.767 115.350 114.554 0.049 0.000 2.665 108 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 108 T C 2.195 176.927 174.700 0.053 0.000 1.035 108 T CA 1.953 64.109 62.100 0.093 0.000 1.151 108 T CB -0.725 68.181 68.868 0.063 0.000 0.862 108 T HN 0.667 nan 8.240 nan 0.000 0.438 109 A N 1.597 124.410 122.820 -0.012 0.000 1.896 109 A HA -0.249 4.069 4.320 -0.003 0.000 0.220 109 A C 2.387 179.960 177.584 -0.019 0.000 1.206 109 A CA 2.304 54.316 52.037 -0.041 0.000 0.647 109 A CB -0.885 18.073 19.000 -0.069 0.000 0.828 109 A HN 0.498 nan 8.150 nan 0.000 0.455 110 M N -2.770 116.836 119.600 0.010 0.000 2.086 110 M HA -0.124 4.354 4.480 -0.003 0.000 0.261 110 M C 2.270 178.602 176.300 0.053 0.000 1.067 110 M CA 1.892 57.203 55.300 0.019 0.000 1.116 110 M CB -0.421 32.197 32.600 0.030 0.000 1.348 110 M HN 0.604 nan 8.290 nan 0.000 0.407 111 Y N 0.888 121.159 120.300 -0.049 0.000 2.403 111 Y HA -0.125 4.423 4.550 -0.004 0.000 0.291 111 Y C 1.596 177.441 175.900 -0.091 0.000 1.143 111 Y CA 1.264 59.330 58.100 -0.057 0.000 1.257 111 Y CB -0.267 38.171 38.460 -0.037 0.000 0.984 111 Y HN 0.148 nan 8.280 nan 0.000 0.550 112 L N 0.031 121.143 121.223 -0.184 0.000 2.567 112 L HA -0.022 4.316 4.340 -0.003 0.000 0.225 112 L C 0.748 177.521 176.870 -0.162 0.000 1.119 112 L CA 0.628 55.311 54.840 -0.262 0.000 0.871 112 L CB -0.257 41.720 42.059 -0.137 0.000 1.036 112 L HN 0.198 nan 8.230 nan 0.000 0.459 113 Q N -1.282 118.451 119.800 -0.111 0.000 2.481 113 Q HA -0.229 4.109 4.340 -0.003 0.000 0.258 113 Q C -0.028 175.943 176.000 -0.048 0.000 0.961 113 Q CA 0.709 56.469 55.803 -0.072 0.000 1.121 113 Q CB -1.964 26.730 28.738 -0.074 0.000 1.503 113 Q HN 0.489 nan 8.270 nan 0.000 0.544 114 M N 0.551 120.128 119.600 -0.038 0.000 2.105 114 M HA 0.133 4.611 4.480 -0.003 0.000 0.350 114 M C 1.077 177.341 176.300 -0.060 0.000 1.308 114 M CA 0.223 55.514 55.300 -0.016 0.000 1.108 114 M CB 1.026 33.628 32.600 0.003 0.000 1.622 114 M HN 0.048 nan 8.290 nan 0.000 0.468 115 E N 0.722 120.854 120.200 -0.113 0.000 2.372 115 E HA 0.020 4.368 4.350 -0.003 0.000 0.201 115 E C 1.199 177.690 176.600 -0.182 0.000 0.938 115 E CA 1.201 57.497 56.400 -0.174 0.000 0.944 115 E CB 0.232 29.794 29.700 -0.230 0.000 0.937 115 E HN 0.746 nan 8.360 nan 0.000 0.495 116 H N -1.019 118.029 119.070 -0.035 0.000 2.387 116 H HA -0.043 4.511 4.556 -0.003 0.000 0.299 116 H C 1.867 177.143 175.328 -0.088 0.000 1.090 116 H CA 1.622 57.649 56.048 -0.036 0.000 1.332 116 H CB 0.181 29.946 29.762 0.004 0.000 1.386 116 H HN -0.001 nan 8.280 nan 0.000 0.516 117 V N -0.089 119.790 119.914 -0.059 0.000 2.591 117 V HA -0.182 3.936 4.120 -0.003 0.000 0.249 117 V C 2.243 178.263 176.094 -0.123 0.000 1.053 117 V CA 0.902 63.085 62.300 -0.195 0.000 1.068 117 V CB -0.214 31.346 31.823 -0.439 0.000 0.689 117 V HN 0.245 nan 8.190 nan 0.000 0.462 118 V N 0.531 120.388 119.914 -0.094 0.000 2.215 118 V HA -0.358 3.760 4.120 -0.003 0.000 0.249 118 V C 2.305 178.375 176.094 -0.040 0.000 1.054 118 V CA 2.567 64.828 62.300 -0.065 0.000 1.012 118 V CB -0.876 30.911 31.823 -0.060 0.000 0.639 118 V HN 0.551 nan 8.190 nan 0.000 0.448 119 D N -0.107 120.272 120.400 -0.035 0.000 2.191 119 D HA -0.213 4.425 4.640 -0.003 0.000 0.190 119 D C 2.196 178.500 176.300 0.006 0.000 1.007 119 D CA 2.217 56.210 54.000 -0.012 0.000 0.865 119 D CB -0.687 40.111 40.800 -0.003 0.000 0.929 119 D HN 0.490 nan 8.370 nan 0.000 0.447 120 T N -0.137 114.417 114.554 -0.001 0.000 2.777 120 T HA -0.134 4.214 4.350 -0.003 0.000 0.266 120 T C 2.261 176.988 174.700 0.045 0.000 1.040 120 T CA 1.178 63.289 62.100 0.018 0.000 1.141 120 T CB -0.585 68.271 68.868 -0.019 0.000 0.868 120 T HN 0.269 nan 8.240 nan 0.000 0.444 121 C N 1.481 120.780 119.300 -0.001 0.000 2.413 121 C HA -0.068 4.390 4.460 -0.003 0.000 0.278 121 C C 2.842 177.881 174.990 0.081 0.000 1.224 121 C CA 0.524 59.551 59.018 0.015 0.000 1.732 121 C CB -1.050 26.668 27.740 -0.038 0.000 2.050 121 C HN 0.556 nan 8.230 nan 0.000 0.463 122 R N 1.174 121.700 120.500 0.044 0.000 2.133 122 R HA -0.191 4.147 4.340 -0.003 0.000 0.245 122 R C 2.223 178.562 176.300 0.064 0.000 1.137 122 R CA 1.733 57.860 56.100 0.045 0.000 0.947 122 R CB -0.326 29.986 30.300 0.020 0.000 0.865 122 R HN 0.627 nan 8.270 nan 0.000 0.437 123 K N -0.445 119.994 120.400 0.065 0.000 2.211 123 K HA -0.133 4.185 4.320 -0.003 0.000 0.203 123 K C 1.957 178.598 176.600 0.068 0.000 1.050 123 K CA 0.989 57.307 56.287 0.051 0.000 0.945 123 K CB -0.192 32.332 32.500 0.040 0.000 0.732 123 K HN 0.169 nan 8.250 nan 0.000 0.451 124 F N 1.935 121.878 119.950 -0.012 0.000 2.146 124 F HA -0.131 4.394 4.527 -0.002 0.000 0.298 124 F C 2.017 177.812 175.800 -0.008 0.000 1.096 124 F CA 1.057 59.051 58.000 -0.009 0.000 1.275 124 F CB -0.021 38.971 39.000 -0.013 0.000 1.008 124 F HN -0.153 nan 8.300 nan 0.000 0.480 125 I N 1.038 121.757 120.570 0.248 0.000 2.142 125 I HA -0.326 3.842 4.170 -0.003 0.000 0.240 125 I C 2.192 178.335 176.117 0.042 0.000 1.078 125 I CA 1.817 63.208 61.300 0.152 0.000 1.343 125 I CB -0.570 37.491 38.000 0.103 0.000 1.046 125 I HN 0.110 nan 8.210 nan 0.000 0.405 126 K N 1.326 121.738 120.400 0.020 0.000 2.505 126 K HA 0.188 4.506 4.320 -0.003 0.000 0.192 126 K C 1.440 178.014 176.600 -0.043 0.000 1.025 126 K CA 0.803 57.084 56.287 -0.009 0.000 1.086 126 K CB 0.225 32.724 32.500 -0.001 0.000 0.840 126 K HN 0.248 nan 8.250 nan 0.000 0.514 127 A N 1.538 124.304 122.820 -0.091 0.000 1.956 127 A HA -0.024 4.294 4.320 -0.003 0.000 0.212 127 A C 2.141 179.627 177.584 -0.163 0.000 1.188 127 A CA 0.872 52.822 52.037 -0.144 0.000 0.675 127 A CB -0.148 18.716 19.000 -0.227 0.000 0.845 127 A HN 0.444 nan 8.150 nan 0.000 0.455 128 S N -0.300 115.287 115.700 -0.189 0.000 2.388 128 S HA 0.101 4.569 4.470 -0.003 0.000 0.223 128 S C 0.876 175.437 174.600 -0.066 0.000 1.034 128 S CA 0.306 58.420 58.200 -0.143 0.000 0.963 128 S CB -0.089 63.022 63.200 -0.149 0.000 0.827 128 S HN 0.594 nan 8.310 nan 0.000 0.481 129 E N 0.000 120.175 120.200 -0.041 0.000 2.725 129 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 129 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 129 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440