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 1utv_1_H DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.594 120.327 118.700 0.055 0.000 2.279 6 N HA 0.352 5.092 4.740 0.000 0.000 0.226 6 N C -0.224 175.341 175.510 0.092 0.000 1.126 6 N CA -0.129 52.963 53.050 0.070 0.000 0.846 6 N CB 0.431 38.949 38.487 0.052 0.000 1.050 6 N HN 0.389 nan 8.380 nan 0.000 0.502 7 S N -0.232 115.533 115.700 0.108 0.000 2.600 7 S HA 0.028 4.498 4.470 0.000 0.000 0.265 7 S C -0.008 174.699 174.600 0.178 0.000 1.325 7 S CA -0.455 57.826 58.200 0.135 0.000 1.002 7 S CB 0.608 63.906 63.200 0.163 0.000 0.921 7 S HN 0.292 nan 8.310 nan 0.000 0.554 8 D N 0.401 120.899 120.400 0.164 0.000 2.361 8 D HA 0.369 5.009 4.640 0.000 0.000 0.239 8 D C -0.356 176.045 176.300 0.168 0.000 1.200 8 D CA 0.205 54.264 54.000 0.099 0.000 0.915 8 D CB 0.377 41.179 40.800 0.004 0.000 1.170 8 D HN 0.367 nan 8.370 nan 0.000 0.444 9 F N -1.042 118.913 119.950 0.009 0.000 2.650 9 F HA 0.624 5.151 4.527 0.000 0.000 0.320 9 F C -0.739 175.006 175.800 -0.093 0.000 1.091 9 F CA -1.221 56.728 58.000 -0.084 0.000 0.962 9 F CB 0.717 39.674 39.000 -0.071 0.000 1.363 9 F HN 0.090 nan 8.300 nan 0.000 0.482 10 V N -0.608 119.335 119.914 0.049 0.000 2.864 10 V HA 0.886 5.006 4.120 0.000 0.000 0.314 10 V C -1.271 174.905 176.094 0.138 0.000 1.073 10 V CA -1.098 61.196 62.300 -0.010 0.000 0.956 10 V CB 1.392 33.160 31.823 -0.093 0.000 1.023 10 V HN 0.849 nan 8.190 nan 0.000 0.435 11 V N 4.217 124.179 119.914 0.081 0.000 2.417 11 V HA 0.599 4.719 4.120 0.000 0.000 0.291 11 V C -0.448 175.650 176.094 0.007 0.000 1.024 11 V CA -0.222 62.129 62.300 0.085 0.000 0.861 11 V CB 1.295 33.189 31.823 0.118 0.000 0.985 11 V HN 0.801 nan 8.190 nan 0.000 0.436 12 I N 4.750 125.329 120.570 0.015 0.000 2.447 12 I HA 0.489 4.659 4.170 0.000 0.000 0.287 12 I C -0.270 175.873 176.117 0.044 0.000 1.023 12 I CA -0.326 60.978 61.300 0.006 0.000 1.083 12 I CB 1.803 39.796 38.000 -0.012 0.000 1.245 12 I HN 0.493 nan 8.210 nan 0.000 0.434 13 K N 5.497 125.950 120.400 0.089 0.000 2.307 13 K HA 0.808 5.128 4.320 0.000 0.000 0.263 13 K C -0.561 176.091 176.600 0.087 0.000 0.973 13 K CA -0.565 55.784 56.287 0.103 0.000 0.846 13 K CB 1.433 34.032 32.500 0.166 0.000 1.100 13 K HN 0.732 nan 8.250 nan 0.000 0.438 14 A N 4.833 127.683 122.820 0.049 0.000 2.440 14 A HA 0.235 4.555 4.320 0.000 0.000 0.251 14 A C 0.462 178.069 177.584 0.038 0.000 1.089 14 A CA -0.269 51.790 52.037 0.036 0.000 0.779 14 A CB 0.038 19.049 19.000 0.017 0.000 1.022 14 A HN 0.929 nan 8.150 nan 0.000 0.492 15 L N 1.138 122.383 121.223 0.038 0.000 2.693 15 L HA 0.241 4.581 4.340 0.000 0.000 0.235 15 L C 0.580 177.461 176.870 0.017 0.000 1.127 15 L CA 0.215 55.072 54.840 0.029 0.000 0.914 15 L CB -0.409 41.673 42.059 0.039 0.000 1.193 15 L HN 0.970 nan 8.230 nan 0.000 0.502 16 E N -2.492 117.717 120.200 0.015 0.000 2.437 16 E HA 0.284 4.634 4.350 0.000 0.000 0.280 16 E C -1.560 175.043 176.600 0.006 0.000 1.044 16 E CA -1.022 55.383 56.400 0.009 0.000 0.826 16 E CB 0.835 30.540 29.700 0.009 0.000 1.358 16 E HN -0.231 nan 8.360 nan 0.000 0.459 17 D N -0.051 120.350 120.400 0.003 0.000 2.382 17 D HA 0.332 4.972 4.640 0.000 0.000 0.240 17 D C 0.969 177.268 176.300 -0.001 0.000 1.146 17 D CA 1.684 55.684 54.000 0.001 0.000 0.897 17 D CB 0.966 41.766 40.800 -0.000 0.000 1.197 17 D HN 0.871 nan 8.370 nan 0.000 0.432 18 G N 0.209 109.006 108.800 -0.005 0.000 2.147 18 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 18 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 18 G C 0.353 175.244 174.900 -0.014 0.000 1.005 18 G CA 0.128 45.221 45.100 -0.010 0.000 0.713 18 G HN 0.456 nan 8.290 nan 0.000 0.515 19 V N 0.891 120.798 119.914 -0.013 0.000 2.843 19 V HA 0.292 4.412 4.120 0.000 0.000 0.305 19 V C 0.429 176.500 176.094 -0.038 0.000 1.065 19 V CA -0.186 62.103 62.300 -0.018 0.000 1.116 19 V CB 1.225 33.043 31.823 -0.009 0.000 0.968 19 V HN 0.448 nan 8.190 nan 0.000 0.487 20 N N 2.637 121.305 118.700 -0.054 0.000 2.354 20 N HA 0.428 5.168 4.740 0.000 0.000 0.287 20 N C -1.159 174.283 175.510 -0.114 0.000 1.016 20 N CA -0.369 52.623 53.050 -0.096 0.000 0.871 20 N CB 2.182 40.605 38.487 -0.108 0.000 1.299 20 N HN 0.330 nan 8.380 nan 0.000 0.482 21 V N 3.605 123.440 119.914 -0.133 0.000 2.328 21 V HA 0.470 4.590 4.120 0.000 0.000 0.278 21 V C 0.238 176.199 176.094 -0.222 0.000 1.021 21 V CA -0.599 61.618 62.300 -0.137 0.000 0.838 21 V CB 0.654 32.425 31.823 -0.085 0.000 0.999 21 V HN 0.492 nan 8.190 nan 0.000 0.447 22 I N 3.921 124.315 120.570 -0.294 0.000 2.378 22 I HA 0.582 4.752 4.170 0.000 0.000 0.291 22 I C 0.914 176.791 176.117 -0.399 0.000 0.992 22 I CA -0.218 60.780 61.300 -0.504 0.000 1.154 22 I CB 1.753 39.212 38.000 -0.903 0.000 1.315 22 I HN 0.663 nan 8.210 nan 0.000 0.448 23 G N 6.756 115.285 108.800 -0.452 0.000 2.320 23 G HA2 0.583 4.544 3.960 0.000 0.000 0.300 23 G HA3 0.583 4.544 3.960 0.000 0.000 0.300 23 G C -0.765 173.861 174.900 -0.456 0.000 1.126 23 G CA -0.331 44.517 45.100 -0.420 0.000 0.896 23 G HN 0.277 nan 8.290 nan 0.000 0.436 24 L N 1.926 123.113 121.223 -0.060 0.000 2.322 24 L HA 0.410 4.750 4.340 0.000 0.000 0.279 24 L C 1.244 178.272 176.870 0.264 0.000 1.036 24 L CA -0.552 54.365 54.840 0.129 0.000 0.807 24 L CB 1.673 43.842 42.059 0.184 0.000 1.226 24 L HN 0.651 nan 8.230 nan 0.000 0.433 25 T N 0.012 114.756 114.554 0.316 0.000 2.928 25 T HA 0.218 4.568 4.350 0.000 0.000 0.305 25 T C 0.354 175.178 174.700 0.207 0.000 1.035 25 T CA -0.612 61.686 62.100 0.329 0.000 1.145 25 T CB 0.381 69.400 68.868 0.252 0.000 0.963 25 T HN 0.580 nan 8.240 nan 0.000 0.545 26 R N 1.676 122.281 120.500 0.174 0.000 2.643 26 R HA 0.505 4.846 4.340 0.000 0.000 0.270 26 R C 0.852 177.192 176.300 0.066 0.000 1.061 26 R CA 1.031 57.188 56.100 0.096 0.000 1.107 26 R CB -0.347 29.985 30.300 0.054 0.000 0.999 26 R HN 1.220 nan 8.270 nan 0.000 0.460 27 G N 0.967 109.793 108.800 0.043 0.000 2.352 27 G HA2 -0.061 3.899 3.960 0.000 0.000 0.324 27 G HA3 -0.061 3.899 3.960 0.000 0.000 0.324 27 G C 0.142 175.060 174.900 0.030 0.000 1.249 27 G CA -0.125 44.993 45.100 0.029 0.000 1.053 27 G HN 0.731 nan 8.290 nan 0.000 0.492 28 A N -0.776 122.059 122.820 0.025 0.000 1.969 28 A HA 0.277 4.597 4.320 0.000 0.000 0.218 28 A C 1.123 178.725 177.584 0.029 0.000 1.169 28 A CA 2.518 54.568 52.037 0.022 0.000 0.635 28 A CB -0.373 18.637 19.000 0.016 0.000 0.810 28 A HN 0.867 nan 8.150 nan 0.000 0.445 29 D N -0.426 119.997 120.400 0.039 0.000 2.210 29 D HA 0.439 5.079 4.640 0.000 0.000 0.249 29 D C -0.924 175.414 176.300 0.064 0.000 1.062 29 D CA 0.300 54.327 54.000 0.046 0.000 0.891 29 D CB 0.966 41.797 40.800 0.051 0.000 1.186 29 D HN -0.004 nan 8.370 nan 0.000 0.432 30 T N 4.457 119.046 114.554 0.058 0.000 2.977 30 T HA 0.483 4.834 4.350 0.000 0.000 0.346 30 T C -0.156 174.589 174.700 0.075 0.000 1.140 30 T CA -0.804 61.344 62.100 0.080 0.000 1.040 30 T CB 0.421 69.329 68.868 0.067 0.000 1.046 30 T HN 0.407 nan 8.240 nan 0.000 0.494 31 R N 0.960 121.533 120.500 0.122 0.000 2.869 31 R HA 0.717 5.057 4.340 0.000 0.000 0.263 31 R C -1.245 175.227 176.300 0.286 0.000 1.066 31 R CA -1.087 55.080 56.100 0.111 0.000 0.960 31 R CB 0.874 31.223 30.300 0.082 0.000 1.221 31 R HN 0.112 nan 8.270 nan 0.000 0.474 32 F N 2.307 122.267 119.950 0.016 0.000 2.495 32 F HA 0.149 4.676 4.527 0.000 0.000 0.365 32 F C 1.353 177.171 175.800 0.030 0.000 1.090 32 F CA -0.535 57.448 58.000 -0.029 0.000 1.235 32 F CB 0.661 39.636 39.000 -0.041 0.000 1.119 32 F HN 0.819 nan 8.300 nan 0.000 0.562 33 H N -0.311 118.886 119.070 0.212 0.000 2.855 33 H HA 0.230 4.786 4.556 0.000 0.000 0.259 33 H C -0.402 175.024 175.328 0.163 0.000 0.972 33 H CA 0.277 56.419 56.048 0.156 0.000 1.213 33 H CB 0.232 30.072 29.762 0.129 0.000 1.451 33 H HN 0.542 nan 8.280 nan 0.000 0.484 34 H N -0.325 118.604 119.070 -0.234 0.000 3.085 34 H HA 0.534 5.090 4.556 0.000 0.000 0.356 34 H C -1.633 173.540 175.328 -0.258 0.000 1.178 34 H CA -0.713 55.273 56.048 -0.104 0.000 1.214 34 H CB 2.114 31.913 29.762 0.062 0.000 1.881 34 H HN 0.174 nan 8.280 nan 0.000 0.538 35 S N 3.259 118.443 115.700 -0.860 0.000 2.566 35 S HA 0.267 4.737 4.470 0.000 0.000 0.324 35 S C -0.920 173.203 174.600 -0.796 0.000 1.081 35 S CA -0.680 57.104 58.200 -0.693 0.000 1.105 35 S CB 0.614 63.552 63.200 -0.436 0.000 0.981 35 S HN 0.634 nan 8.310 nan 0.000 0.464 36 E N 3.549 123.484 120.200 -0.442 0.000 2.152 36 E HA 0.292 4.642 4.350 0.000 0.000 0.285 36 E C -0.776 175.759 176.600 -0.109 0.000 1.043 36 E CA -0.200 56.120 56.400 -0.133 0.000 0.839 36 E CB 0.478 30.218 29.700 0.066 0.000 1.069 36 E HN 0.382 nan 8.360 nan 0.000 0.399 37 K N 3.796 124.147 120.400 -0.081 0.000 2.312 37 K HA 0.333 4.653 4.320 0.000 0.000 0.287 37 K C -0.729 175.856 176.600 -0.024 0.000 1.062 37 K CA -0.099 56.156 56.287 -0.053 0.000 0.934 37 K CB 0.512 32.986 32.500 -0.043 0.000 1.027 37 K HN 0.497 nan 8.250 nan 0.000 0.478 38 L N 3.456 124.666 121.223 -0.022 0.000 2.322 38 L HA 0.379 4.719 4.340 0.000 0.000 0.281 38 L C -0.196 176.671 176.870 -0.005 0.000 1.014 38 L CA -1.021 53.813 54.840 -0.009 0.000 0.815 38 L CB 1.540 43.596 42.059 -0.006 0.000 1.247 38 L HN 0.571 nan 8.230 nan 0.000 0.421 39 D N 1.951 122.350 120.400 -0.002 0.000 2.387 39 D HA 0.136 4.776 4.640 0.000 0.000 0.251 39 D C -0.001 176.301 176.300 0.003 0.000 1.141 39 D CA -0.501 53.499 54.000 -0.000 0.000 0.987 39 D CB 1.139 41.939 40.800 -0.000 0.000 1.116 39 D HN 0.287 nan 8.370 nan 0.000 0.491 40 K N -0.066 120.336 120.400 0.004 0.000 2.511 40 K HA 0.149 4.469 4.320 0.000 0.000 0.280 40 K C 0.935 177.539 176.600 0.006 0.000 1.008 40 K CA 0.910 57.201 56.287 0.006 0.000 1.050 40 K CB -0.004 32.499 32.500 0.004 0.000 0.889 40 K HN 0.622 nan 8.250 nan 0.000 0.484 41 G N 2.950 111.756 108.800 0.010 0.000 2.241 41 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 41 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 41 G C -0.264 174.644 174.900 0.012 0.000 0.998 41 G CA 0.244 45.349 45.100 0.009 0.000 0.621 41 G HN 0.697 nan 8.290 nan 0.000 0.519 42 E N 0.049 120.256 120.200 0.011 0.000 2.398 42 E HA 0.451 4.801 4.350 0.000 0.000 0.263 42 E C -0.094 176.518 176.600 0.019 0.000 1.046 42 E CA -0.033 56.374 56.400 0.011 0.000 0.908 42 E CB 1.739 31.442 29.700 0.006 0.000 0.963 42 E HN 0.168 nan 8.360 nan 0.000 0.431 43 V N 3.394 123.318 119.914 0.016 0.000 2.495 43 V HA 0.291 4.411 4.120 0.000 0.000 0.298 43 V C -0.715 175.384 176.094 0.008 0.000 1.031 43 V CA -0.813 61.500 62.300 0.023 0.000 0.871 43 V CB 1.481 33.322 31.823 0.030 0.000 0.988 43 V HN 0.421 nan 8.190 nan 0.000 0.432 44 L N 6.446 127.674 121.223 0.007 0.000 2.322 44 L HA 0.671 5.011 4.340 0.000 0.000 0.281 44 L C -0.655 176.212 176.870 -0.006 0.000 1.014 44 L CA 0.055 54.892 54.840 -0.006 0.000 0.815 44 L CB 1.410 43.464 42.059 -0.007 0.000 1.247 44 L HN 0.548 nan 8.230 nan 0.000 0.421 45 I N 5.239 125.791 120.570 -0.029 0.000 2.355 45 I HA 0.704 4.874 4.170 0.000 0.000 0.288 45 I C -0.276 175.810 176.117 -0.051 0.000 0.999 45 I CA -0.555 60.724 61.300 -0.035 0.000 1.163 45 I CB 1.528 39.443 38.000 -0.142 0.000 1.316 45 I HN 0.730 nan 8.210 nan 0.000 0.454 46 A N 6.050 128.867 122.820 -0.005 0.000 2.393 46 A HA 0.637 4.957 4.320 0.000 0.000 0.306 46 A C -0.715 176.843 177.584 -0.043 0.000 1.050 46 A CA -0.610 51.401 52.037 -0.044 0.000 0.724 46 A CB 1.459 20.415 19.000 -0.074 0.000 1.248 46 A HN 0.714 nan 8.150 nan 0.000 0.424 47 Q N 0.470 120.251 119.800 -0.032 0.000 2.256 47 Q HA 0.493 4.833 4.340 0.000 0.000 0.232 47 Q C -1.148 174.755 176.000 -0.162 0.000 0.965 47 Q CA -0.324 55.474 55.803 -0.008 0.000 0.908 47 Q CB 0.982 29.765 28.738 0.075 0.000 1.209 47 Q HN 0.647 nan 8.270 nan 0.000 0.489 48 F N 0.887 120.891 119.950 0.090 0.000 2.471 48 F HA 0.192 4.719 4.527 0.000 0.000 0.353 48 F C 1.034 176.875 175.800 0.068 0.000 1.113 48 F CA 0.146 58.191 58.000 0.074 0.000 1.262 48 F CB 0.832 39.863 39.000 0.051 0.000 1.146 48 F HN 0.503 nan 8.300 nan 0.000 0.578 49 T N -1.873 112.833 114.554 0.252 0.000 2.669 49 T HA 0.258 4.608 4.350 0.000 0.000 0.283 49 T C 0.826 175.582 174.700 0.092 0.000 1.019 49 T CA -0.693 61.496 62.100 0.149 0.000 1.039 49 T CB 1.261 70.209 68.868 0.133 0.000 1.374 49 T HN 0.635 nan 8.240 nan 0.000 0.523 50 E N -0.225 119.980 120.200 0.008 0.000 2.130 50 E HA -0.266 4.084 4.350 0.000 0.000 0.196 50 E C 1.311 177.752 176.600 -0.265 0.000 0.998 50 E CA 1.803 58.105 56.400 -0.162 0.000 0.806 50 E CB -0.200 29.329 29.700 -0.284 0.000 0.738 50 E HN 0.762 nan 8.360 nan 0.000 0.459 51 H N -1.623 117.443 119.070 -0.007 0.000 2.595 51 H HA 0.205 4.761 4.556 0.000 0.000 0.265 51 H C -0.290 175.063 175.328 0.042 0.000 0.953 51 H CA 0.769 56.775 56.048 -0.069 0.000 1.197 51 H CB 1.027 30.632 29.762 -0.262 0.000 1.438 51 H HN -0.106 nan 8.280 nan 0.000 0.531 52 T N 0.036 114.743 114.554 0.255 0.000 2.864 52 T HA 0.206 4.556 4.350 0.000 0.000 0.299 52 T C 0.471 175.400 174.700 0.381 0.000 1.011 52 T CA -0.483 61.848 62.100 0.385 0.000 0.975 52 T CB 1.318 70.429 68.868 0.405 0.000 0.962 52 T HN 0.284 nan 8.240 nan 0.000 0.448 53 S N 0.935 116.826 115.700 0.319 0.000 2.559 53 S HA 0.664 5.134 4.470 0.000 0.000 0.226 53 S C 0.464 175.197 174.600 0.221 0.000 1.000 53 S CA -0.333 58.002 58.200 0.225 0.000 0.948 53 S CB 0.448 63.695 63.200 0.077 0.000 0.870 53 S HN 0.886 nan 8.310 nan 0.000 0.497 54 A N 0.797 123.841 122.820 0.373 0.000 2.589 54 A HA 0.779 5.099 4.320 0.000 0.000 0.296 54 A C -1.501 176.262 177.584 0.298 0.000 1.062 54 A CA -0.753 51.503 52.037 0.366 0.000 0.686 54 A CB 1.004 20.112 19.000 0.180 0.000 1.282 54 A HN 0.376 nan 8.150 nan 0.000 0.404 55 I N 1.106 121.825 120.570 0.249 0.000 2.533 55 I HA 0.450 4.620 4.170 0.000 0.000 0.290 55 I C -0.281 175.858 176.117 0.037 0.000 1.056 55 I CA -0.461 60.876 61.300 0.062 0.000 1.057 55 I CB 2.311 40.281 38.000 -0.050 0.000 1.240 55 I HN 0.688 nan 8.210 nan 0.000 0.423 56 K N 5.699 126.080 120.400 -0.032 0.000 2.292 56 K HA 0.688 5.008 4.320 0.000 0.000 0.257 56 K C -1.498 175.066 176.600 -0.059 0.000 0.940 56 K CA -0.547 55.729 56.287 -0.019 0.000 0.811 56 K CB 1.836 34.341 32.500 0.009 0.000 1.120 56 K HN 0.398 nan 8.250 nan 0.000 0.428 57 V N 5.048 124.945 119.914 -0.028 0.000 2.370 57 V HA 0.451 4.571 4.120 0.000 0.000 0.283 57 V C -0.097 175.987 176.094 -0.017 0.000 1.023 57 V CA -0.785 61.494 62.300 -0.035 0.000 0.857 57 V CB 1.214 33.022 31.823 -0.025 0.000 0.985 57 V HN 0.748 nan 8.190 nan 0.000 0.443 58 R N 2.997 123.481 120.500 -0.025 0.000 2.514 58 R HA 0.740 5.080 4.340 0.000 0.000 0.301 58 R C 0.363 176.659 176.300 -0.007 0.000 0.962 58 R CA 0.094 56.190 56.100 -0.006 0.000 0.882 58 R CB 1.952 32.250 30.300 -0.003 0.000 1.143 58 R HN 1.109 nan 8.270 nan 0.000 0.452 59 G N 1.951 110.753 108.800 0.003 0.000 2.661 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.685 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.685 59 G C -1.146 173.760 174.900 0.011 0.000 1.298 59 G CA -0.864 44.239 45.100 0.005 0.000 0.855 59 G HN 0.525 nan 8.290 nan 0.000 0.560 60 K N 0.298 120.708 120.400 0.016 0.000 2.316 60 K HA 0.645 4.965 4.320 0.000 0.000 0.289 60 K C 0.289 176.911 176.600 0.036 0.000 1.070 60 K CA 0.324 56.627 56.287 0.026 0.000 0.928 60 K CB 0.236 32.750 32.500 0.025 0.000 1.039 60 K HN 1.538 nan 8.250 nan 0.000 0.480 61 A N 3.992 126.841 122.820 0.048 0.000 2.587 61 A HA 0.370 4.690 4.320 0.000 0.000 0.293 61 A C -2.190 175.463 177.584 0.115 0.000 1.087 61 A CA -0.743 51.336 52.037 0.069 0.000 0.692 61 A CB 0.884 19.904 19.000 0.034 0.000 1.291 61 A HN 0.714 nan 8.150 nan 0.000 0.407 62 Y N 1.091 121.394 120.300 0.005 0.000 2.331 62 Y HA 0.738 5.288 4.550 0.000 0.000 0.338 62 Y C -0.915 174.991 175.900 0.010 0.000 0.992 62 Y CA -0.828 57.277 58.100 0.008 0.000 1.121 62 Y CB 0.909 39.374 38.460 0.008 0.000 1.184 62 Y HN 0.526 nan 8.280 nan 0.000 0.469 63 I N 6.204 126.468 120.570 -0.509 0.000 2.465 63 I HA 0.367 4.537 4.170 0.000 0.000 0.291 63 I C -0.981 174.838 176.117 -0.497 0.000 1.014 63 I CA -0.739 60.343 61.300 -0.365 0.000 1.093 63 I CB 2.067 39.960 38.000 -0.178 0.000 1.267 63 I HN 0.537 nan 8.210 nan 0.000 0.431 64 Q N 4.294 123.905 119.800 -0.315 0.000 2.333 64 Q HA 0.634 4.974 4.340 0.000 0.000 0.267 64 Q C -0.493 175.414 176.000 -0.155 0.000 1.012 64 Q CA -0.733 54.935 55.803 -0.225 0.000 0.824 64 Q CB 2.760 31.422 28.738 -0.125 0.000 1.290 64 Q HN 0.783 nan 8.270 nan 0.000 0.449 65 T N -2.410 112.050 114.554 -0.157 0.000 2.716 65 T HA 0.364 4.714 4.350 0.000 0.000 0.286 65 T C 0.642 175.193 174.700 -0.248 0.000 1.052 65 T CA -0.859 61.116 62.100 -0.208 0.000 1.024 65 T CB 1.360 70.134 68.868 -0.157 0.000 1.349 65 T HN 0.652 nan 8.240 nan 0.000 0.525 66 R N -0.477 119.795 120.500 -0.379 0.000 2.127 66 R HA -0.131 4.209 4.340 0.000 0.000 0.238 66 R C 1.405 177.534 176.300 -0.284 0.000 1.134 66 R CA 1.592 57.460 56.100 -0.387 0.000 0.975 66 R CB -0.421 29.562 30.300 -0.529 0.000 0.865 66 R HN 0.673 nan 8.270 nan 0.000 0.447 67 H N -1.147 117.888 119.070 -0.059 0.000 2.539 67 H HA 0.302 4.858 4.556 0.000 0.000 0.267 67 H C 0.932 176.238 175.328 -0.037 0.000 0.982 67 H CA 0.835 56.859 56.048 -0.040 0.000 1.146 67 H CB 0.666 30.409 29.762 -0.032 0.000 1.382 67 H HN 0.493 nan 8.280 nan 0.000 0.577 68 G N -0.036 108.779 108.800 0.024 0.000 2.298 68 G HA2 0.002 3.962 3.960 0.000 0.000 0.309 68 G HA3 0.002 3.962 3.960 0.000 0.000 0.309 68 G C -0.856 174.020 174.900 -0.040 0.000 1.279 68 G CA -0.403 44.700 45.100 0.005 0.000 1.042 68 G HN 0.380 nan 8.290 nan 0.000 0.480 69 V N -1.516 118.373 119.914 -0.041 0.000 2.994 69 V HA 0.967 5.088 4.120 0.000 0.000 0.318 69 V C 0.227 176.271 176.094 -0.083 0.000 1.085 69 V CA -0.685 61.543 62.300 -0.121 0.000 0.998 69 V CB 1.708 33.491 31.823 -0.068 0.000 1.063 69 V HN 1.803 nan 8.190 nan 0.000 0.447 70 I N 0.408 120.890 120.570 -0.147 0.000 2.763 70 I HA 0.432 4.602 4.170 0.000 0.000 0.292 70 I C -1.351 174.728 176.117 -0.064 0.000 1.610 70 I CA -0.293 60.972 61.300 -0.059 0.000 1.002 70 I CB 2.363 40.340 38.000 -0.039 0.000 1.416 70 I HN 0.909 nan 8.210 nan 0.000 0.479 71 E N 4.018 124.229 120.200 0.017 0.000 2.199 71 E HA 0.421 4.771 4.350 0.000 0.000 0.269 71 E C -0.802 175.814 176.600 0.028 0.000 0.899 71 E CA -0.702 55.727 56.400 0.049 0.000 0.772 71 E CB 2.079 31.842 29.700 0.105 0.000 1.155 71 E HN 0.570 nan 8.360 nan 0.000 0.408 72 S N 2.349 118.063 115.700 0.023 0.000 2.601 72 S HA 0.348 4.818 4.470 0.000 0.000 0.271 72 S C -0.061 174.555 174.600 0.027 0.000 1.305 72 S CA -0.750 57.461 58.200 0.020 0.000 1.022 72 S CB 1.326 64.533 63.200 0.011 0.000 0.940 72 S HN 0.444 nan 8.310 nan 0.000 0.525 73 E N -0.042 120.172 120.200 0.022 0.000 2.288 73 E HA 0.601 4.951 4.350 0.000 0.000 0.268 73 E C 0.185 176.795 176.600 0.017 0.000 0.885 73 E CA -1.010 55.403 56.400 0.021 0.000 0.767 73 E CB 1.973 31.686 29.700 0.021 0.000 1.220 73 E HN 0.785 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.809 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.108 45.100 0.013 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925