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 1utf_1_J 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 0.000 174.727 174.700 0.045 0.000 0.000 5 T CA 0.000 62.120 62.100 0.033 0.000 0.000 5 T CB 0.000 68.880 68.868 0.019 0.000 0.000 6 N N 1.074 119.805 118.700 0.052 0.000 2.380 6 N HA 0.359 5.099 4.740 0.000 0.000 0.255 6 N C -0.224 175.341 175.510 0.090 0.000 1.158 6 N CA -0.254 52.837 53.050 0.068 0.000 0.878 6 N CB 0.464 38.983 38.487 0.052 0.000 1.138 6 N HN 0.256 nan 8.380 nan 0.000 0.509 7 S N -0.065 115.700 115.700 0.109 0.000 2.608 7 S HA 0.053 4.523 4.470 0.000 0.000 0.261 7 S C -0.012 174.697 174.600 0.182 0.000 1.314 7 S CA -0.329 57.953 58.200 0.137 0.000 0.992 7 S CB 0.822 64.123 63.200 0.168 0.000 0.935 7 S HN 0.245 nan 8.310 nan 0.000 0.564 8 D N 0.701 121.213 120.400 0.186 0.000 2.400 8 D HA 0.303 4.943 4.640 0.000 0.000 0.238 8 D C -0.434 175.992 176.300 0.211 0.000 1.157 8 D CA 0.596 54.679 54.000 0.138 0.000 0.889 8 D CB 0.451 41.330 40.800 0.130 0.000 1.199 8 D HN 0.362 nan 8.370 nan 0.000 0.436 9 F N -0.762 119.198 119.950 0.017 0.000 2.620 9 F HA 0.597 5.124 4.527 -0.000 0.000 0.320 9 F C -0.727 175.011 175.800 -0.102 0.000 1.069 9 F CA -1.188 56.763 58.000 -0.082 0.000 0.953 9 F CB 0.760 39.720 39.000 -0.066 0.000 1.322 9 F HN 0.082 nan 8.300 nan 0.000 0.479 10 V N -0.093 119.852 119.914 0.051 0.000 2.815 10 V HA 0.872 4.992 4.120 0.000 0.000 0.314 10 V C -1.168 175.009 176.094 0.138 0.000 1.064 10 V CA -1.050 61.235 62.300 -0.026 0.000 0.952 10 V CB 1.342 33.093 31.823 -0.119 0.000 1.020 10 V HN 0.852 nan 8.190 nan 0.000 0.439 11 V N 4.640 124.601 119.914 0.079 0.000 2.417 11 V HA 0.592 4.712 4.120 0.000 0.000 0.291 11 V C -0.333 175.767 176.094 0.009 0.000 1.024 11 V CA -0.246 62.108 62.300 0.089 0.000 0.861 11 V CB 1.326 33.225 31.823 0.127 0.000 0.985 11 V HN 0.817 nan 8.190 nan 0.000 0.436 12 I N 4.751 125.333 120.570 0.020 0.000 2.447 12 I HA 0.470 4.640 4.170 0.000 0.000 0.287 12 I C -0.297 175.850 176.117 0.050 0.000 1.023 12 I CA -0.371 60.937 61.300 0.013 0.000 1.083 12 I CB 1.804 39.798 38.000 -0.010 0.000 1.245 12 I HN 0.491 nan 8.210 nan 0.000 0.434 13 K N 5.665 126.124 120.400 0.099 0.000 2.307 13 K HA 0.766 5.086 4.320 0.000 0.000 0.263 13 K C -0.445 176.207 176.600 0.087 0.000 0.973 13 K CA -0.560 55.790 56.287 0.106 0.000 0.846 13 K CB 1.477 34.075 32.500 0.164 0.000 1.100 13 K HN 0.720 nan 8.250 nan 0.000 0.438 14 A N 5.159 128.008 122.820 0.048 0.000 2.488 14 A HA 0.182 4.502 4.320 0.000 0.000 0.249 14 A C 0.618 178.223 177.584 0.035 0.000 1.083 14 A CA -0.180 51.878 52.037 0.034 0.000 0.768 14 A CB -0.029 18.981 19.000 0.017 0.000 1.017 14 A HN 0.935 nan 8.150 nan 0.000 0.496 15 L N 1.416 122.661 121.223 0.036 0.000 2.640 15 L HA 0.208 4.548 4.340 0.000 0.000 0.230 15 L C 0.868 177.747 176.870 0.015 0.000 1.123 15 L CA 0.286 55.142 54.840 0.027 0.000 0.900 15 L CB -0.417 41.664 42.059 0.037 0.000 1.146 15 L HN 0.956 nan 8.230 nan 0.000 0.484 16 E N -1.898 118.310 120.200 0.013 0.000 2.458 16 E HA 0.292 4.642 4.350 0.000 0.000 0.278 16 E C -1.451 175.153 176.600 0.005 0.000 1.004 16 E CA -0.992 55.413 56.400 0.008 0.000 0.823 16 E CB 1.120 30.825 29.700 0.008 0.000 1.396 16 E HN -0.217 nan 8.360 nan 0.000 0.463 17 D N -0.247 120.155 120.400 0.002 0.000 2.362 17 D HA 0.330 4.970 4.640 0.000 0.000 0.242 17 D C 0.901 177.200 176.300 -0.002 0.000 1.132 17 D CA 1.604 55.604 54.000 0.000 0.000 0.907 17 D CB 1.064 41.864 40.800 -0.001 0.000 1.195 17 D HN 0.846 nan 8.370 nan 0.000 0.429 18 G N 0.307 109.103 108.800 -0.005 0.000 2.136 18 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 18 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 18 G C 0.307 175.199 174.900 -0.013 0.000 0.989 18 G CA 0.016 45.111 45.100 -0.010 0.000 0.682 18 G HN 0.474 nan 8.290 nan 0.000 0.522 19 V N 1.091 120.998 119.914 -0.012 0.000 2.655 19 V HA 0.182 4.302 4.120 0.000 0.000 0.300 19 V C 0.765 176.837 176.094 -0.036 0.000 1.044 19 V CA 0.066 62.356 62.300 -0.017 0.000 1.095 19 V CB 1.153 32.971 31.823 -0.008 0.000 0.952 19 V HN 0.435 nan 8.190 nan 0.000 0.485 20 N N 3.174 121.844 118.700 -0.050 0.000 2.392 20 N HA 0.433 5.173 4.740 0.000 0.000 0.283 20 N C -1.190 174.254 175.510 -0.110 0.000 1.003 20 N CA -0.416 52.580 53.050 -0.091 0.000 0.892 20 N CB 2.220 40.648 38.487 -0.097 0.000 1.193 20 N HN 0.374 nan 8.380 nan 0.000 0.487 21 V N 4.755 124.591 119.914 -0.131 0.000 2.313 21 V HA 0.419 4.539 4.120 0.000 0.000 0.278 21 V C 0.150 176.116 176.094 -0.215 0.000 1.017 21 V CA -0.525 61.696 62.300 -0.133 0.000 0.823 21 V CB 0.803 32.577 31.823 -0.081 0.000 1.010 21 V HN 0.519 nan 8.190 nan 0.000 0.443 22 I N 4.151 124.546 120.570 -0.292 0.000 2.339 22 I HA 0.509 4.679 4.170 0.000 0.000 0.290 22 I C 1.003 176.884 176.117 -0.393 0.000 0.994 22 I CA -0.206 60.788 61.300 -0.509 0.000 1.191 22 I CB 1.600 39.094 38.000 -0.843 0.000 1.343 22 I HN 0.660 nan 8.210 nan 0.000 0.458 23 G N 7.008 115.561 108.800 -0.411 0.000 2.333 23 G HA2 0.528 4.488 3.960 0.000 0.000 0.290 23 G HA3 0.528 4.488 3.960 0.000 0.000 0.290 23 G C -0.674 174.039 174.900 -0.312 0.000 1.150 23 G CA -0.345 44.552 45.100 -0.338 0.000 0.895 23 G HN 0.275 nan 8.290 nan 0.000 0.444 24 L N 1.977 123.203 121.223 0.005 0.000 2.325 24 L HA 0.403 4.743 4.340 0.000 0.000 0.279 24 L C 1.287 178.334 176.870 0.294 0.000 1.054 24 L CA -0.444 54.504 54.840 0.179 0.000 0.804 24 L CB 1.656 43.836 42.059 0.201 0.000 1.200 24 L HN 0.649 nan 8.230 nan 0.000 0.436 25 T N 0.237 114.989 114.554 0.330 0.000 2.901 25 T HA 0.257 4.607 4.350 0.000 0.000 0.301 25 T C 0.362 175.178 174.700 0.194 0.000 1.012 25 T CA -0.697 61.588 62.100 0.309 0.000 1.135 25 T CB 0.377 69.392 68.868 0.245 0.000 0.936 25 T HN 0.559 nan 8.240 nan 0.000 0.539 26 R N 1.687 122.281 120.500 0.157 0.000 2.623 26 R HA 0.478 4.818 4.340 0.000 0.000 0.271 26 R C 0.850 177.186 176.300 0.060 0.000 1.043 26 R CA 1.160 57.312 56.100 0.086 0.000 1.083 26 R CB -0.461 29.864 30.300 0.040 0.000 0.974 26 R HN 1.206 nan 8.270 nan 0.000 0.436 27 G N 1.196 110.020 108.800 0.041 0.000 2.318 27 G HA2 -0.054 3.906 3.960 0.000 0.000 0.367 27 G HA3 -0.054 3.906 3.960 0.000 0.000 0.367 27 G C 0.158 175.077 174.900 0.032 0.000 1.260 27 G CA -0.112 45.005 45.100 0.029 0.000 1.055 27 G HN 0.728 nan 8.290 nan 0.000 0.484 28 A N -0.698 122.137 122.820 0.026 0.000 1.972 28 A HA 0.274 4.594 4.320 0.000 0.000 0.219 28 A C 1.104 178.706 177.584 0.030 0.000 1.169 28 A CA 2.534 54.584 52.037 0.023 0.000 0.635 28 A CB -0.416 18.595 19.000 0.018 0.000 0.810 28 A HN 0.826 nan 8.150 nan 0.000 0.446 29 D N -0.347 120.077 120.400 0.040 0.000 2.225 29 D HA 0.447 5.087 4.640 0.000 0.000 0.248 29 D C -0.829 175.512 176.300 0.068 0.000 1.096 29 D CA 0.333 54.362 54.000 0.048 0.000 0.863 29 D CB 0.910 41.740 40.800 0.052 0.000 1.156 29 D HN 0.027 nan 8.370 nan 0.000 0.450 30 T N 4.567 119.159 114.554 0.064 0.000 2.874 30 T HA 0.509 4.859 4.350 0.000 0.000 0.321 30 T C -0.138 174.616 174.700 0.090 0.000 1.075 30 T CA -0.777 61.377 62.100 0.090 0.000 0.966 30 T CB 0.379 69.293 68.868 0.077 0.000 1.001 30 T HN 0.421 nan 8.240 nan 0.000 0.476 31 R N 1.182 121.769 120.500 0.144 0.000 2.817 31 R HA 0.670 5.010 4.340 0.000 0.000 0.268 31 R C -1.428 175.062 176.300 0.317 0.000 1.027 31 R CA -1.032 55.149 56.100 0.135 0.000 0.928 31 R CB 0.867 31.224 30.300 0.094 0.000 1.228 31 R HN 0.136 nan 8.270 nan 0.000 0.469 32 F N 2.250 122.222 119.950 0.037 0.000 2.456 32 F HA 0.188 4.715 4.527 0.000 0.000 0.358 32 F C 1.312 177.145 175.800 0.055 0.000 1.095 32 F CA -0.515 57.483 58.000 -0.003 0.000 1.216 32 F CB 0.854 39.836 39.000 -0.030 0.000 1.125 32 F HN 0.839 nan 8.300 nan 0.000 0.549 33 H N -0.510 118.689 119.070 0.216 0.000 2.855 33 H HA 0.243 4.799 4.556 0.000 0.000 0.259 33 H C -0.461 174.963 175.328 0.161 0.000 0.972 33 H CA 0.164 56.306 56.048 0.157 0.000 1.213 33 H CB 0.276 30.113 29.762 0.125 0.000 1.451 33 H HN 0.550 nan 8.280 nan 0.000 0.484 34 H N -0.241 118.617 119.070 -0.354 0.000 3.086 34 H HA 0.492 5.048 4.556 0.000 0.000 0.353 34 H C -1.686 173.459 175.328 -0.305 0.000 1.134 34 H CA -0.678 55.248 56.048 -0.203 0.000 1.248 34 H CB 2.026 31.733 29.762 -0.091 0.000 1.878 34 H HN 0.180 nan 8.280 nan 0.000 0.527 35 S N 3.555 118.750 115.700 -0.842 0.000 2.530 35 S HA 0.309 4.779 4.470 0.000 0.000 0.322 35 S C -0.900 173.237 174.600 -0.773 0.000 1.085 35 S CA -0.700 57.098 58.200 -0.670 0.000 1.096 35 S CB 0.723 63.677 63.200 -0.410 0.000 0.988 35 S HN 0.649 nan 8.310 nan 0.000 0.466 36 E N 3.595 123.538 120.200 -0.429 0.000 2.146 36 E HA 0.394 4.744 4.350 0.000 0.000 0.282 36 E C -1.082 175.457 176.600 -0.101 0.000 0.989 36 E CA -0.410 55.912 56.400 -0.129 0.000 0.799 36 E CB 0.565 30.337 29.700 0.118 0.000 1.088 36 E HN 0.379 nan 8.360 nan 0.000 0.397 37 K N 3.696 124.052 120.400 -0.073 0.000 2.227 37 K HA 0.431 4.751 4.320 0.000 0.000 0.280 37 K C -0.756 175.829 176.600 -0.024 0.000 1.041 37 K CA -0.169 56.087 56.287 -0.053 0.000 0.905 37 K CB 0.900 33.371 32.500 -0.048 0.000 1.068 37 K HN 0.471 nan 8.250 nan 0.000 0.470 38 L N 2.665 123.875 121.223 -0.021 0.000 2.341 38 L HA 0.424 4.764 4.340 0.000 0.000 0.278 38 L C -0.267 176.599 176.870 -0.006 0.000 1.005 38 L CA -1.028 53.807 54.840 -0.009 0.000 0.818 38 L CB 1.659 43.715 42.059 -0.005 0.000 1.259 38 L HN 0.537 nan 8.230 nan 0.000 0.418 39 D N 1.778 122.177 120.400 -0.002 0.000 2.340 39 D HA 0.136 4.776 4.640 0.000 0.000 0.251 39 D C -0.086 176.216 176.300 0.003 0.000 1.080 39 D CA -0.500 53.500 54.000 -0.001 0.000 0.971 39 D CB 1.434 42.233 40.800 -0.001 0.000 1.137 39 D HN 0.309 nan 8.370 nan 0.000 0.475 40 K N -0.056 120.346 120.400 0.003 0.000 2.511 40 K HA 0.137 4.457 4.320 0.000 0.000 0.280 40 K C 0.942 177.545 176.600 0.005 0.000 1.008 40 K CA 0.921 57.211 56.287 0.005 0.000 1.050 40 K CB 0.023 32.525 32.500 0.003 0.000 0.889 40 K HN 0.602 nan 8.250 nan 0.000 0.484 41 G N 2.871 111.676 108.800 0.008 0.000 2.268 41 G HA2 -0.277 3.683 3.960 0.000 0.000 0.240 41 G HA3 -0.277 3.683 3.960 0.000 0.000 0.240 41 G C -0.231 174.675 174.900 0.011 0.000 1.010 41 G CA 0.212 45.316 45.100 0.007 0.000 0.618 41 G HN 0.700 nan 8.290 nan 0.000 0.516 42 E N 0.165 120.371 120.200 0.010 0.000 2.398 42 E HA 0.432 4.782 4.350 0.000 0.000 0.263 42 E C -0.212 176.399 176.600 0.018 0.000 1.046 42 E CA 0.040 56.446 56.400 0.010 0.000 0.908 42 E CB 1.751 31.454 29.700 0.006 0.000 0.963 42 E HN 0.161 nan 8.360 nan 0.000 0.431 43 V N 3.921 123.845 119.914 0.015 0.000 2.448 43 V HA 0.264 4.384 4.120 0.000 0.000 0.295 43 V C -0.671 175.428 176.094 0.008 0.000 1.025 43 V CA -0.766 61.547 62.300 0.022 0.000 0.859 43 V CB 1.470 33.310 31.823 0.028 0.000 0.988 43 V HN 0.419 nan 8.190 nan 0.000 0.431 44 L N 6.593 127.821 121.223 0.007 0.000 2.329 44 L HA 0.712 5.052 4.340 0.000 0.000 0.279 44 L C -0.749 176.118 176.870 -0.005 0.000 1.014 44 L CA 0.037 54.873 54.840 -0.007 0.000 0.814 44 L CB 1.553 43.607 42.059 -0.009 0.000 1.257 44 L HN 0.567 nan 8.230 nan 0.000 0.424 45 I N 5.149 125.701 120.570 -0.029 0.000 2.411 45 I HA 0.704 4.874 4.170 0.000 0.000 0.284 45 I C -0.437 175.648 176.117 -0.054 0.000 1.012 45 I CA -0.270 61.011 61.300 -0.032 0.000 1.119 45 I CB 1.700 39.618 38.000 -0.136 0.000 1.261 45 I HN 0.722 nan 8.210 nan 0.000 0.448 46 A N 6.116 128.931 122.820 -0.008 0.000 2.359 46 A HA 0.667 4.987 4.320 0.000 0.000 0.303 46 A C -0.640 176.913 177.584 -0.051 0.000 1.066 46 A CA -0.619 51.387 52.037 -0.052 0.000 0.730 46 A CB 1.094 20.042 19.000 -0.087 0.000 1.211 46 A HN 0.669 nan 8.150 nan 0.000 0.439 47 Q N 0.676 120.456 119.800 -0.033 0.000 2.312 47 Q HA 0.432 4.772 4.340 0.000 0.000 0.236 47 Q C -1.087 174.827 176.000 -0.143 0.000 0.965 47 Q CA -0.140 55.659 55.803 -0.006 0.000 0.894 47 Q CB 0.875 29.654 28.738 0.068 0.000 1.225 47 Q HN 0.650 nan 8.270 nan 0.000 0.478 48 F N 0.870 120.868 119.950 0.079 0.000 2.429 48 F HA 0.214 4.741 4.527 0.000 0.000 0.348 48 F C 1.022 176.855 175.800 0.054 0.000 1.109 48 F CA 0.161 58.198 58.000 0.061 0.000 1.232 48 F CB 0.963 39.986 39.000 0.039 0.000 1.157 48 F HN 0.513 nan 8.300 nan 0.000 0.564 49 T N -1.975 112.724 114.554 0.241 0.000 2.681 49 T HA 0.256 4.606 4.350 0.000 0.000 0.296 49 T C 0.751 175.488 174.700 0.063 0.000 1.157 49 T CA -0.742 61.436 62.100 0.130 0.000 1.025 49 T CB 1.323 70.260 68.868 0.115 0.000 1.441 49 T HN 0.627 nan 8.240 nan 0.000 0.504 50 E N -0.150 120.033 120.200 -0.030 0.000 2.114 50 E HA -0.283 4.067 4.350 0.000 0.000 0.199 50 E C 1.445 177.848 176.600 -0.328 0.000 1.008 50 E CA 2.005 58.283 56.400 -0.204 0.000 0.810 50 E CB -0.243 29.265 29.700 -0.319 0.000 0.739 50 E HN 0.764 nan 8.360 nan 0.000 0.456 51 H N -1.589 117.472 119.070 -0.015 0.000 2.547 51 H HA 0.160 4.716 4.556 0.000 0.000 0.272 51 H C -0.127 175.219 175.328 0.030 0.000 0.971 51 H CA 0.918 56.913 56.048 -0.087 0.000 1.245 51 H CB 0.777 30.366 29.762 -0.288 0.000 1.440 51 H HN -0.100 nan 8.280 nan 0.000 0.540 52 T N -0.064 114.630 114.554 0.232 0.000 2.833 52 T HA 0.203 4.553 4.350 0.000 0.000 0.297 52 T C 0.517 175.427 174.700 0.350 0.000 1.015 52 T CA -0.422 61.884 62.100 0.344 0.000 0.963 52 T CB 1.314 70.386 68.868 0.339 0.000 0.955 52 T HN 0.301 nan 8.240 nan 0.000 0.449 53 S N 1.074 116.957 115.700 0.304 0.000 2.559 53 S HA 0.645 5.115 4.470 0.000 0.000 0.226 53 S C 0.506 175.270 174.600 0.273 0.000 1.000 53 S CA -0.336 58.013 58.200 0.248 0.000 0.948 53 S CB 0.505 63.755 63.200 0.085 0.000 0.870 53 S HN 0.834 nan 8.310 nan 0.000 0.497 54 A N 0.886 123.920 122.820 0.357 0.000 2.549 54 A HA 0.800 5.121 4.320 0.000 0.000 0.297 54 A C -1.377 176.356 177.584 0.249 0.000 1.061 54 A CA -0.762 51.489 52.037 0.356 0.000 0.690 54 A CB 1.105 20.218 19.000 0.189 0.000 1.287 54 A HN 0.385 nan 8.150 nan 0.000 0.402 55 I N 1.146 121.833 120.570 0.195 0.000 2.466 55 I HA 0.420 4.590 4.170 0.000 0.000 0.289 55 I C -0.237 175.890 176.117 0.016 0.000 1.026 55 I CA -0.480 60.834 61.300 0.024 0.000 1.078 55 I CB 2.240 40.184 38.000 -0.092 0.000 1.249 55 I HN 0.683 nan 8.210 nan 0.000 0.429 56 K N 5.423 125.797 120.400 -0.043 0.000 2.206 56 K HA 0.678 4.998 4.320 0.000 0.000 0.264 56 K C -1.397 175.163 176.600 -0.066 0.000 0.967 56 K CA -0.526 55.744 56.287 -0.029 0.000 0.844 56 K CB 1.693 34.190 32.500 -0.006 0.000 1.099 56 K HN 0.389 nan 8.250 nan 0.000 0.441 57 V N 5.218 125.112 119.914 -0.032 0.000 2.357 57 V HA 0.445 4.565 4.120 0.000 0.000 0.284 57 V C -0.246 175.837 176.094 -0.018 0.000 1.018 57 V CA -0.798 61.480 62.300 -0.038 0.000 0.841 57 V CB 1.267 33.072 31.823 -0.030 0.000 0.991 57 V HN 0.739 nan 8.190 nan 0.000 0.437 58 R N 3.174 123.659 120.500 -0.024 0.000 2.387 58 R HA 0.741 5.081 4.340 0.000 0.000 0.314 58 R C 0.332 176.628 176.300 -0.006 0.000 0.958 58 R CA 0.030 56.127 56.100 -0.005 0.000 0.846 58 R CB 1.935 32.234 30.300 -0.000 0.000 1.147 58 R HN 1.094 nan 8.270 nan 0.000 0.447 59 G N 2.045 110.847 108.800 0.004 0.000 2.541 59 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 59 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 59 G C -1.202 173.705 174.900 0.012 0.000 1.286 59 G CA -0.949 44.155 45.100 0.006 0.000 0.894 59 G HN 0.483 nan 8.290 nan 0.000 0.575 60 K N 0.387 120.796 120.400 0.016 0.000 2.349 60 K HA 0.603 4.923 4.320 0.000 0.000 0.289 60 K C 0.256 176.878 176.600 0.035 0.000 1.064 60 K CA 0.443 56.745 56.287 0.026 0.000 0.947 60 K CB 0.271 32.786 32.500 0.024 0.000 1.007 60 K HN 1.449 nan 8.250 nan 0.000 0.478 61 A N 4.147 126.996 122.820 0.048 0.000 2.572 61 A HA 0.332 4.652 4.320 0.000 0.000 0.295 61 A C -2.146 175.507 177.584 0.116 0.000 1.072 61 A CA -0.748 51.330 52.037 0.069 0.000 0.691 61 A CB 0.876 19.897 19.000 0.034 0.000 1.291 61 A HN 0.707 nan 8.150 nan 0.000 0.404 62 Y N 1.455 121.756 120.300 0.003 0.000 2.328 62 Y HA 0.742 5.292 4.550 0.000 0.000 0.337 62 Y C -0.820 175.085 175.900 0.007 0.000 1.008 62 Y CA -0.831 57.272 58.100 0.006 0.000 1.129 62 Y CB 0.890 39.354 38.460 0.007 0.000 1.185 62 Y HN 0.526 nan 8.280 nan 0.000 0.476 63 I N 6.538 126.815 120.570 -0.488 0.000 2.466 63 I HA 0.327 4.497 4.170 0.000 0.000 0.289 63 I C -1.060 174.752 176.117 -0.509 0.000 1.026 63 I CA -0.772 60.312 61.300 -0.361 0.000 1.078 63 I CB 1.966 39.860 38.000 -0.177 0.000 1.249 63 I HN 0.545 nan 8.210 nan 0.000 0.429 64 Q N 4.738 124.330 119.800 -0.347 0.000 2.316 64 Q HA 0.611 4.951 4.340 0.000 0.000 0.264 64 Q C -0.373 175.525 176.000 -0.171 0.000 0.987 64 Q CA -0.748 54.908 55.803 -0.245 0.000 0.852 64 Q CB 2.635 31.288 28.738 -0.141 0.000 1.287 64 Q HN 0.759 nan 8.270 nan 0.000 0.448 65 T N -2.264 112.187 114.554 -0.172 0.000 2.831 65 T HA 0.365 4.715 4.350 0.000 0.000 0.287 65 T C 0.636 175.192 174.700 -0.240 0.000 1.070 65 T CA -0.903 61.063 62.100 -0.223 0.000 1.010 65 T CB 1.517 70.273 68.868 -0.187 0.000 1.264 65 T HN 0.658 nan 8.240 nan 0.000 0.532 66 R N -0.575 119.712 120.500 -0.356 0.000 2.170 66 R HA -0.141 4.199 4.340 0.000 0.000 0.242 66 R C 1.409 177.599 176.300 -0.183 0.000 1.145 66 R CA 1.660 57.565 56.100 -0.325 0.000 0.984 66 R CB -0.381 29.650 30.300 -0.449 0.000 0.869 66 R HN 0.662 nan 8.270 nan 0.000 0.455 67 H N -1.511 117.521 119.070 -0.063 0.000 2.539 67 H HA 0.329 4.885 4.556 0.000 0.000 0.269 67 H C 0.938 176.241 175.328 -0.041 0.000 0.980 67 H CA 0.787 56.809 56.048 -0.043 0.000 1.152 67 H CB 0.807 30.549 29.762 -0.033 0.000 1.407 67 H HN 0.465 nan 8.280 nan 0.000 0.564 68 G N -0.108 108.709 108.800 0.028 0.000 2.270 68 G HA2 0.056 4.016 3.960 0.000 0.000 0.268 68 G HA3 0.056 4.016 3.960 0.000 0.000 0.268 68 G C -1.030 173.839 174.900 -0.050 0.000 1.312 68 G CA -0.386 44.715 45.100 0.002 0.000 1.050 68 G HN 0.396 nan 8.290 nan 0.000 0.474 69 V N -1.494 118.390 119.914 -0.050 0.000 2.815 69 V HA 0.961 5.081 4.120 0.000 0.000 0.314 69 V C 0.012 176.049 176.094 -0.094 0.000 1.064 69 V CA -0.742 61.477 62.300 -0.134 0.000 0.952 69 V CB 1.682 33.443 31.823 -0.104 0.000 1.020 69 V HN 1.702 nan 8.190 nan 0.000 0.439 70 I N 0.854 121.326 120.570 -0.162 0.000 2.842 70 I HA 0.526 4.696 4.170 0.000 0.000 0.297 70 I C -1.027 175.052 176.117 -0.063 0.000 1.380 70 I CA -0.347 60.914 61.300 -0.066 0.000 1.018 70 I CB 2.506 40.480 38.000 -0.042 0.000 1.311 70 I HN 0.896 nan 8.210 nan 0.000 0.439 71 E N 3.707 123.920 120.200 0.022 0.000 2.166 71 E HA 0.404 4.754 4.350 0.000 0.000 0.275 71 E C -0.790 175.828 176.600 0.029 0.000 0.941 71 E CA -0.651 55.780 56.400 0.053 0.000 0.784 71 E CB 1.820 31.581 29.700 0.102 0.000 1.115 71 E HN 0.579 nan 8.360 nan 0.000 0.399 72 S N 2.618 118.332 115.700 0.023 0.000 2.601 72 S HA 0.341 4.811 4.470 0.000 0.000 0.271 72 S C -0.055 174.561 174.600 0.027 0.000 1.305 72 S CA -0.740 57.471 58.200 0.019 0.000 1.022 72 S CB 1.368 64.574 63.200 0.011 0.000 0.940 72 S HN 0.456 nan 8.310 nan 0.000 0.525 73 E N 0.035 120.249 120.200 0.022 0.000 2.266 73 E HA 0.547 4.897 4.350 0.000 0.000 0.268 73 E C 0.266 176.877 176.600 0.018 0.000 0.879 73 E CA -0.970 55.443 56.400 0.022 0.000 0.762 73 E CB 1.975 31.688 29.700 0.021 0.000 1.199 73 E HN 0.815 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.810 108.800 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 0.014 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925