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 1i8f_1_F DATA FIRST_RESID 5 DATA SEQUENCE ISKCFATLGA TLQDSIGKQV LVKLRDSHEI RGILRSFDQH VNLLLEDAEE DATA SEQUENCE IIDGNVYKRG TMVVRGENVL FISPVPG 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 I HA 0.000 nan 4.170 nan 0.000 0.000 5 I C 0.000 176.129 176.117 0.020 0.000 0.000 5 I CA 0.000 61.314 61.300 0.024 0.000 0.000 5 I CB 0.000 nan 38.000 nan 0.000 0.000 6 S N 0.145 115.876 115.700 0.051 0.000 1.764 6 S HA -0.307 4.163 4.470 0.000 0.000 0.248 6 S C 1.159 175.784 174.600 0.042 0.000 0.823 6 S CA 2.151 60.369 58.200 0.031 0.000 1.642 6 S CB -1.507 61.687 63.200 -0.011 0.000 1.142 6 S HN 1.039 nan 8.310 nan 0.000 0.495 7 K N 0.495 120.916 120.400 0.035 0.000 2.410 7 K HA 0.409 4.729 4.320 0.000 0.000 0.200 7 K C 0.238 176.873 176.600 0.059 0.000 1.023 7 K CA 0.658 56.970 56.287 0.041 0.000 1.149 7 K CB 0.188 32.702 32.500 0.023 0.000 0.859 7 K HN 0.529 nan 8.250 nan 0.000 0.514 8 C N 0.863 120.209 119.300 0.076 0.000 2.778 8 C HA 0.231 4.691 4.460 0.000 0.000 0.252 8 C C 1.466 176.517 174.990 0.102 0.000 1.693 8 C CA -0.913 58.145 59.018 0.066 0.000 1.724 8 C CB -1.921 25.834 27.740 0.026 0.000 3.153 8 C HN 0.409 nan 8.230 nan 0.000 0.493 9 F N 2.734 122.680 119.950 -0.007 0.000 2.171 9 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 9 F C 2.164 177.958 175.800 -0.011 0.000 1.090 9 F CA 1.838 59.835 58.000 -0.004 0.000 1.293 9 F CB -0.033 38.973 39.000 0.009 0.000 1.013 9 F HN 0.324 nan 8.300 nan 0.000 0.486 10 A N -0.820 121.979 122.820 -0.034 0.000 2.066 10 A HA -0.052 4.268 4.320 0.000 0.000 0.218 10 A C 2.050 179.549 177.584 -0.142 0.000 1.157 10 A CA 1.987 53.952 52.037 -0.120 0.000 0.670 10 A CB -1.117 17.883 19.000 -0.000 0.000 0.804 10 A HN 0.521 nan 8.150 nan 0.000 0.453 11 T N -3.113 111.377 114.554 -0.107 0.000 3.151 11 T HA 0.245 4.595 4.350 0.000 0.000 0.239 11 T C 1.733 176.360 174.700 -0.123 0.000 0.979 11 T CA 0.735 62.778 62.100 -0.096 0.000 1.194 11 T CB -0.456 68.381 68.868 -0.051 0.000 0.982 11 T HN 0.172 nan 8.240 nan 0.000 0.428 12 L N 0.855 122.012 121.223 -0.109 0.000 2.200 12 L HA 0.429 4.769 4.340 0.000 0.000 0.200 12 L C 3.122 179.875 176.870 -0.196 0.000 1.072 12 L CA 0.834 55.594 54.840 -0.133 0.000 0.787 12 L CB -0.978 41.023 42.059 -0.096 0.000 0.957 12 L HN 0.463 nan 8.230 nan 0.000 0.459 13 G N 0.384 109.097 108.800 -0.145 0.000 2.446 13 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 13 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 13 G C 1.776 176.566 174.900 -0.183 0.000 1.168 13 G CA 0.991 46.046 45.100 -0.075 0.000 0.771 13 G HN 0.413 nan 8.290 nan 0.000 0.551 14 A N 0.179 122.626 122.820 -0.623 0.000 1.877 14 A HA -0.007 4.313 4.320 0.000 0.000 0.216 14 A C 2.535 179.959 177.584 -0.266 0.000 1.186 14 A CA 2.457 54.086 52.037 -0.679 0.000 0.620 14 A CB -0.972 17.385 19.000 -1.072 0.000 0.822 14 A HN 0.295 nan 8.150 nan 0.000 0.443 15 T N 0.462 114.868 114.554 -0.246 0.000 2.788 15 T HA -0.074 4.276 4.350 0.000 0.000 0.268 15 T C 1.794 176.419 174.700 -0.125 0.000 1.044 15 T CA 1.458 63.467 62.100 -0.151 0.000 1.139 15 T CB -0.354 68.432 68.868 -0.137 0.000 0.867 15 T HN 0.356 nan 8.240 nan 0.000 0.454 16 L N 0.637 121.725 121.223 -0.225 0.000 2.056 16 L HA -0.105 4.235 4.340 0.000 0.000 0.207 16 L C 2.903 179.764 176.870 -0.015 0.000 1.078 16 L CA 1.316 55.955 54.840 -0.336 0.000 0.749 16 L CB -0.533 40.929 42.059 -0.995 0.000 0.901 16 L HN 0.293 nan 8.230 nan 0.000 0.433 17 Q N 0.226 120.096 119.800 0.117 0.000 2.061 17 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 17 Q C 1.542 177.662 176.000 0.200 0.000 0.984 17 Q CA 2.059 58.075 55.803 0.354 0.000 0.846 17 Q CB 0.068 29.015 28.738 0.348 0.000 0.902 17 Q HN 0.408 nan 8.270 nan 0.000 0.421 18 D N -0.430 120.027 120.400 0.095 0.000 2.310 18 D HA -0.045 4.595 4.640 0.000 0.000 0.212 18 D C 1.232 177.567 176.300 0.059 0.000 0.965 18 D CA 0.774 54.811 54.000 0.062 0.000 0.879 18 D CB 0.094 40.903 40.800 0.015 0.000 0.921 18 D HN 0.136 nan 8.370 nan 0.000 0.510 19 S N 0.013 115.752 115.700 0.066 0.000 2.575 19 S HA 0.091 4.561 4.470 0.000 0.000 0.215 19 S C 0.858 175.516 174.600 0.096 0.000 0.966 19 S CA -0.421 57.816 58.200 0.061 0.000 0.911 19 S CB 0.659 63.878 63.200 0.032 0.000 0.780 19 S HN 0.137 nan 8.310 nan 0.000 0.514 20 I N 2.349 123.002 120.570 0.139 0.000 2.826 20 I HA 0.037 4.207 4.170 0.000 0.000 0.295 20 I C 1.668 177.832 176.117 0.080 0.000 1.213 20 I CA 1.182 62.562 61.300 0.132 0.000 1.436 20 I CB -0.787 37.287 38.000 0.124 0.000 1.348 20 I HN 0.468 nan 8.210 nan 0.000 0.570 21 G N 6.000 114.840 108.800 0.067 0.000 2.205 21 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 21 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 21 G C 0.488 175.414 174.900 0.042 0.000 0.980 21 G CA -0.034 45.094 45.100 0.047 0.000 0.632 21 G HN 0.566 nan 8.290 nan 0.000 0.533 22 K N 0.188 120.617 120.400 0.047 0.000 2.123 22 K HA 0.517 4.837 4.320 0.000 0.000 0.248 22 K C 0.179 176.803 176.600 0.040 0.000 0.969 22 K CA -0.706 55.604 56.287 0.039 0.000 0.882 22 K CB 1.264 33.786 32.500 0.036 0.000 1.080 22 K HN 0.187 nan 8.250 nan 0.000 0.441 23 Q N 2.031 121.852 119.800 0.035 0.000 2.304 23 Q HA 0.217 4.557 4.340 0.000 0.000 0.260 23 Q C -0.815 175.209 176.000 0.040 0.000 0.965 23 Q CA -0.464 55.361 55.803 0.036 0.000 0.898 23 Q CB 1.031 29.788 28.738 0.032 0.000 1.196 23 Q HN 0.468 nan 8.270 nan 0.000 0.402 24 V N 1.888 121.829 119.914 0.045 0.000 2.769 24 V HA 0.597 4.717 4.120 0.000 0.000 0.312 24 V C -0.960 175.170 176.094 0.060 0.000 1.061 24 V CA -1.271 61.060 62.300 0.052 0.000 0.931 24 V CB 1.641 33.494 31.823 0.050 0.000 1.010 24 V HN 0.673 nan 8.190 nan 0.000 0.433 25 L N 4.390 125.665 121.223 0.087 0.000 2.275 25 L HA 0.790 5.130 4.340 0.000 0.000 0.288 25 L C -0.523 176.405 176.870 0.097 0.000 1.046 25 L CA 0.008 54.910 54.840 0.104 0.000 0.805 25 L CB 1.303 43.458 42.059 0.160 0.000 1.193 25 L HN 0.635 nan 8.230 nan 0.000 0.426 26 V N 5.509 125.421 119.914 -0.004 0.000 2.487 26 V HA 0.521 4.641 4.120 0.000 0.000 0.298 26 V C -0.102 175.827 176.094 -0.275 0.000 1.028 26 V CA -0.810 61.420 62.300 -0.117 0.000 0.860 26 V CB 1.563 33.346 31.823 -0.067 0.000 0.991 26 V HN 0.708 nan 8.190 nan 0.000 0.427 27 K N 4.812 124.829 120.400 -0.638 0.000 2.207 27 K HA 0.779 5.099 4.320 0.000 0.000 0.255 27 K C -1.208 175.180 176.600 -0.353 0.000 0.941 27 K CA -0.649 55.318 56.287 -0.534 0.000 0.825 27 K CB 2.330 34.356 32.500 -0.790 0.000 1.119 27 K HN 0.467 nan 8.250 nan 0.000 0.430 28 L N 1.727 122.854 121.223 -0.159 0.000 2.279 28 L HA 0.536 4.876 4.340 0.000 0.000 0.262 28 L C 0.403 177.263 176.870 -0.017 0.000 1.019 28 L CA -1.468 53.324 54.840 -0.081 0.000 0.823 28 L CB 1.174 43.202 42.059 -0.052 0.000 1.358 28 L HN 0.412 nan 8.230 nan 0.000 0.432 29 R N 0.649 121.148 120.500 -0.002 0.000 2.873 29 R HA -0.026 4.314 4.340 0.000 0.000 0.267 29 R C -0.323 176.039 176.300 0.104 0.000 1.009 29 R CA 0.246 56.362 56.100 0.028 0.000 1.152 29 R CB -0.304 30.006 30.300 0.018 0.000 1.047 29 R HN 0.690 nan 8.270 nan 0.000 0.470 30 D N -0.328 120.111 120.400 0.065 0.000 2.945 30 D HA -0.162 4.478 4.640 0.000 0.000 0.225 30 D C -0.689 175.569 176.300 -0.070 0.000 1.158 30 D CA 1.296 55.325 54.000 0.048 0.000 0.805 30 D CB -1.350 39.538 40.800 0.146 0.000 1.098 30 D HN 0.582 nan 8.370 nan 0.000 0.426 31 S N -1.063 114.604 115.700 -0.055 0.000 3.682 31 S HA -0.258 4.212 4.470 0.000 0.000 0.354 31 S C 0.174 174.666 174.600 -0.180 0.000 1.034 31 S CA 0.662 58.798 58.200 -0.107 0.000 1.084 31 S CB -1.189 61.937 63.200 -0.124 0.000 0.903 31 S HN 0.547 nan 8.310 nan 0.000 0.470 32 H N 1.099 120.131 119.070 -0.063 0.000 2.467 32 H HA 0.515 5.071 4.556 -0.000 0.000 0.331 32 H C 0.394 175.675 175.328 -0.079 0.000 1.120 32 H CA -0.253 55.756 56.048 -0.065 0.000 1.270 32 H CB 1.132 30.853 29.762 -0.067 0.000 1.466 32 H HN 0.503 nan 8.280 nan 0.000 0.504 33 E N 3.497 123.732 120.200 0.058 0.000 2.218 33 E HA 0.417 4.767 4.350 0.000 0.000 0.263 33 E C -1.293 175.328 176.600 0.034 0.000 0.879 33 E CA -0.501 55.908 56.400 0.015 0.000 0.762 33 E CB 1.136 30.848 29.700 0.020 0.000 1.166 33 E HN 0.477 nan 8.360 nan 0.000 0.415 34 I N 3.292 123.869 120.570 0.011 0.000 2.730 34 I HA 0.520 4.690 4.170 0.000 0.000 0.298 34 I C -0.283 175.849 176.117 0.024 0.000 1.089 34 I CA -0.827 60.486 61.300 0.022 0.000 1.041 34 I CB 2.160 40.163 38.000 0.004 0.000 1.235 34 I HN 0.396 nan 8.210 nan 0.000 0.423 35 R N 2.593 123.115 120.500 0.036 0.000 2.750 35 R HA 0.871 5.211 4.340 0.000 0.000 0.281 35 R C -0.745 175.577 176.300 0.036 0.000 0.972 35 R CA -1.015 55.108 56.100 0.039 0.000 0.912 35 R CB 2.464 32.790 30.300 0.044 0.000 1.187 35 R HN 0.877 nan 8.270 nan 0.000 0.464 36 G N 1.644 110.466 108.800 0.036 0.000 2.489 36 G HA2 0.266 4.226 3.960 0.000 0.000 0.291 36 G HA3 0.266 4.226 3.960 0.000 0.000 0.291 36 G C -1.414 173.509 174.900 0.038 0.000 1.487 36 G CA -0.787 44.334 45.100 0.035 0.000 0.795 36 G HN 0.270 nan 8.290 nan 0.000 0.513 37 I N 1.253 121.846 120.570 0.037 0.000 2.352 37 I HA 0.249 4.419 4.170 0.000 0.000 0.290 37 I C 0.267 176.414 176.117 0.050 0.000 1.036 37 I CA -0.579 60.746 61.300 0.041 0.000 1.336 37 I CB 1.062 39.083 38.000 0.034 0.000 1.407 37 I HN 0.389 nan 8.210 nan 0.000 0.497 38 L N 7.832 129.093 121.223 0.063 0.000 2.410 38 L HA 0.295 4.635 4.340 0.000 0.000 0.273 38 L C 1.095 178.018 176.870 0.088 0.000 1.144 38 L CA 0.658 55.553 54.840 0.091 0.000 0.863 38 L CB 0.885 43.013 42.059 0.115 0.000 1.140 38 L HN 0.804 nan 8.230 nan 0.000 0.463 39 R N 2.767 123.315 120.500 0.080 0.000 2.412 39 R HA 0.535 4.875 4.340 0.000 0.000 0.212 39 R C 0.700 177.016 176.300 0.026 0.000 0.878 39 R CA 0.698 56.826 56.100 0.047 0.000 1.022 39 R CB -0.054 30.263 30.300 0.028 0.000 1.265 39 R HN 0.722 nan 8.270 nan 0.000 0.620 40 S N -1.261 114.470 115.700 0.052 0.000 2.595 40 S HA 0.769 5.239 4.470 0.000 0.000 0.270 40 S C -1.740 172.909 174.600 0.082 0.000 1.145 40 S CA -0.193 57.977 58.200 -0.049 0.000 0.825 40 S CB 0.925 64.075 63.200 -0.084 0.000 1.107 40 S HN 1.148 nan 8.310 nan 0.000 0.461 41 F N 0.564 120.529 119.950 0.026 0.000 2.741 41 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 41 F C -1.185 174.634 175.800 0.032 0.000 1.149 41 F CA -0.893 57.125 58.000 0.030 0.000 0.930 41 F CB 0.551 39.569 39.000 0.031 0.000 1.312 41 F HN 0.618 nan 8.300 nan 0.000 0.450 42 D N -0.204 120.381 120.400 0.308 0.000 2.687 42 D HA 0.451 5.091 4.640 0.000 0.000 0.264 42 D C 0.976 177.407 176.300 0.218 0.000 1.091 42 D CA 0.060 54.178 54.000 0.195 0.000 1.123 42 D CB 0.545 41.424 40.800 0.131 0.000 1.407 42 D HN 0.850 nan 8.370 nan 0.000 0.591 43 Q N -0.814 119.031 119.800 0.075 0.000 2.197 43 Q HA -0.188 4.152 4.340 0.000 0.000 0.207 43 Q C 1.477 177.378 176.000 -0.165 0.000 0.984 43 Q CA 1.914 57.674 55.803 -0.071 0.000 0.869 43 Q CB -1.316 27.288 28.738 -0.224 0.000 0.906 43 Q HN 0.653 nan 8.270 nan 0.000 0.426 44 H N -0.975 118.142 119.070 0.079 0.000 2.526 44 H HA 0.321 4.877 4.556 0.000 0.000 0.274 44 H C 0.846 176.205 175.328 0.052 0.000 0.999 44 H CA 0.534 56.614 56.048 0.054 0.000 1.157 44 H CB 0.456 30.242 29.762 0.039 0.000 1.407 44 H HN 0.324 nan 8.280 nan 0.000 0.568 45 V N 0.398 120.400 119.914 0.148 0.000 4.032 45 V HA -0.298 3.822 4.120 0.000 0.000 0.231 45 V C 0.314 176.477 176.094 0.115 0.000 0.429 45 V CA 0.649 63.011 62.300 0.103 0.000 0.934 45 V CB -2.272 29.573 31.823 0.037 0.000 1.004 45 V HN 0.542 nan 8.190 nan 0.000 1.283 46 N N 1.136 119.925 118.700 0.148 0.000 2.508 46 N HA 0.607 5.347 4.740 0.000 0.000 0.264 46 N C -0.189 175.401 175.510 0.134 0.000 1.216 46 N CA 0.113 53.228 53.050 0.108 0.000 0.943 46 N CB 1.300 39.843 38.487 0.094 0.000 1.113 46 N HN 0.549 nan 8.380 nan 0.000 0.447 47 L N 1.122 122.403 121.223 0.097 0.000 2.341 47 L HA 0.543 4.883 4.340 0.000 0.000 0.267 47 L C -0.564 176.351 176.870 0.076 0.000 1.009 47 L CA -1.105 53.803 54.840 0.112 0.000 0.819 47 L CB 1.723 43.832 42.059 0.084 0.000 1.323 47 L HN 0.223 nan 8.230 nan 0.000 0.425 48 L N 3.183 124.455 121.223 0.082 0.000 2.319 48 L HA 0.615 4.955 4.340 0.000 0.000 0.281 48 L C -1.157 175.745 176.870 0.053 0.000 1.005 48 L CA 0.019 54.889 54.840 0.051 0.000 0.828 48 L CB 1.234 43.314 42.059 0.035 0.000 1.227 48 L HN 0.421 nan 8.230 nan 0.000 0.415 49 L N 4.263 125.510 121.223 0.039 0.000 2.346 49 L HA 0.902 5.242 4.340 0.000 0.000 0.274 49 L C 0.230 177.117 176.870 0.029 0.000 1.007 49 L CA -0.552 54.311 54.840 0.037 0.000 0.818 49 L CB 1.796 43.874 42.059 0.032 0.000 1.284 49 L HN 0.666 nan 8.230 nan 0.000 0.424 50 E N 0.065 120.283 120.200 0.029 0.000 2.227 50 E HA 0.426 4.776 4.350 0.000 0.000 0.268 50 E C -0.333 176.282 176.600 0.024 0.000 0.907 50 E CA -0.699 55.715 56.400 0.024 0.000 0.786 50 E CB 1.222 nan 29.700 nan 0.000 1.191 50 E HN 0.759 nan 8.360 nan 0.000 0.411 51 D N -1.056 119.357 120.400 0.022 0.000 2.751 51 D HA -0.133 4.507 4.640 0.000 0.000 0.233 51 D C 0.307 176.623 176.300 0.027 0.000 1.149 51 D CA 1.236 55.250 54.000 0.023 0.000 0.682 51 D CB -1.726 39.087 40.800 0.022 0.000 1.068 51 D HN 1.078 nan 8.370 nan 0.000 0.429 52 A N 0.665 123.503 122.820 0.028 0.000 2.351 52 A HA 0.529 4.849 4.320 0.000 0.000 0.257 52 A C 0.715 178.323 177.584 0.040 0.000 1.087 52 A CA -0.086 51.970 52.037 0.032 0.000 0.798 52 A CB 0.754 19.770 19.000 0.027 0.000 1.033 52 A HN 0.261 nan 8.150 nan 0.000 0.488 53 E N 0.979 121.208 120.200 0.048 0.000 2.356 53 E HA 0.531 4.881 4.350 0.000 0.000 0.275 53 E C -1.462 175.186 176.600 0.081 0.000 0.904 53 E CA -0.813 55.629 56.400 0.070 0.000 0.757 53 E CB 1.487 31.227 29.700 0.066 0.000 1.232 53 E HN 0.627 nan 8.360 nan 0.000 0.442 54 E N 1.434 121.706 120.200 0.120 0.000 2.204 54 E HA 0.404 4.754 4.350 0.000 0.000 0.276 54 E C -0.801 175.903 176.600 0.172 0.000 0.974 54 E CA -0.962 55.508 56.400 0.115 0.000 0.815 54 E CB 1.536 31.282 29.700 0.076 0.000 1.119 54 E HN 0.315 nan 8.360 nan 0.000 0.393 55 I N 3.331 123.976 120.570 0.124 0.000 2.354 55 I HA 0.289 4.459 4.170 0.000 0.000 0.286 55 I C -0.563 175.618 176.117 0.106 0.000 1.007 55 I CA -0.070 61.310 61.300 0.133 0.000 1.167 55 I CB 0.738 38.787 38.000 0.082 0.000 1.320 55 I HN 0.363 nan 8.210 nan 0.000 0.458 56 I N 5.223 125.893 120.570 0.167 0.000 2.418 56 I HA 0.313 4.483 4.170 0.000 0.000 0.287 56 I C -0.455 175.737 176.117 0.126 0.000 1.008 56 I CA -0.697 60.648 61.300 0.075 0.000 1.104 56 I CB 1.450 39.408 38.000 -0.071 0.000 1.264 56 I HN 0.494 nan 8.210 nan 0.000 0.438 57 D N 5.673 126.106 120.400 0.054 0.000 2.697 57 D HA -0.204 4.436 4.640 0.000 0.000 0.235 57 D C 1.239 177.577 176.300 0.064 0.000 1.167 57 D CA 1.482 55.512 54.000 0.050 0.000 0.656 57 D CB -0.740 40.092 40.800 0.053 0.000 1.025 57 D HN 1.163 nan 8.370 nan 0.000 0.419 58 G N 0.013 108.848 108.800 0.058 0.000 2.270 58 G HA2 -0.399 3.561 3.960 0.000 0.000 0.268 58 G HA3 -0.399 3.561 3.960 0.000 0.000 0.268 58 G C 0.291 175.224 174.900 0.055 0.000 0.982 58 G CA 0.686 45.816 45.100 0.049 0.000 0.628 58 G HN 0.582 nan 8.290 nan 0.000 0.544 59 N N -0.283 118.473 118.700 0.093 0.000 2.518 59 N HA 0.471 5.211 4.740 0.000 0.000 0.283 59 N C -0.287 175.272 175.510 0.082 0.000 1.119 59 N CA -0.583 52.495 53.050 0.046 0.000 0.983 59 N CB 1.989 40.487 38.487 0.019 0.000 1.139 59 N HN 0.043 nan 8.380 nan 0.000 0.465 60 V N 3.160 123.043 119.914 -0.053 0.000 2.406 60 V HA 0.149 4.269 4.120 0.000 0.000 0.272 60 V C -0.949 175.081 176.094 -0.106 0.000 1.043 60 V CA -0.217 62.084 62.300 0.002 0.000 0.915 60 V CB -0.289 31.526 31.823 -0.015 0.000 0.988 60 V HN 0.555 nan 8.190 nan 0.000 0.466 61 Y N 4.027 124.336 120.300 0.014 0.000 2.464 61 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 61 Y C 0.639 176.547 175.900 0.013 0.000 0.969 61 Y CA -1.025 57.083 58.100 0.014 0.000 1.270 61 Y CB 0.960 39.429 38.460 0.016 0.000 1.103 61 Y HN 0.484 nan 8.280 nan 0.000 0.491 62 K N 3.248 123.710 120.400 0.103 0.000 2.350 62 K HA 0.239 4.559 4.320 0.000 0.000 0.279 62 K C 0.516 177.162 176.600 0.076 0.000 1.027 62 K CA -0.285 56.044 56.287 0.071 0.000 0.969 62 K CB 1.030 33.551 32.500 0.035 0.000 0.954 62 K HN 0.610 nan 8.250 nan 0.000 0.474 63 R N 1.347 121.882 120.500 0.059 0.000 2.513 63 R HA 0.144 4.484 4.340 0.000 0.000 0.245 63 R C 1.054 177.373 176.300 0.031 0.000 0.908 63 R CA 0.549 56.677 56.100 0.047 0.000 1.023 63 R CB 0.655 30.980 30.300 0.041 0.000 1.338 63 R HN 1.047 nan 8.270 nan 0.000 0.575 64 G N 0.866 109.683 108.800 0.029 0.000 2.552 64 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 64 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 64 G C -0.333 174.579 174.900 0.020 0.000 1.174 64 G CA 0.155 45.268 45.100 0.022 0.000 0.955 64 G HN 0.178 nan 8.290 nan 0.000 0.546 65 T N 2.087 116.650 114.554 0.016 0.000 2.761 65 T HA 0.546 4.896 4.350 0.000 0.000 0.296 65 T C 0.269 174.976 174.700 0.011 0.000 0.934 65 T CA 0.794 62.903 62.100 0.014 0.000 1.091 65 T CB 0.832 69.707 68.868 0.010 0.000 0.896 65 T HN 0.622 nan 8.240 nan 0.000 0.515 66 M N 4.154 123.761 119.600 0.012 0.000 2.326 66 M HA 0.541 5.021 4.480 0.000 0.000 0.306 66 M C -1.617 174.687 176.300 0.007 0.000 1.054 66 M CA -0.815 54.489 55.300 0.006 0.000 0.922 66 M CB 1.510 34.113 32.600 0.005 0.000 1.632 66 M HN 0.281 nan 8.290 nan 0.000 0.436 67 V N 5.298 125.213 119.914 0.001 0.000 2.394 67 V HA 0.527 4.647 4.120 0.000 0.000 0.282 67 V C -0.611 175.480 176.094 -0.006 0.000 1.031 67 V CA -0.550 61.753 62.300 0.005 0.000 0.881 67 V CB 1.726 33.550 31.823 0.002 0.000 0.982 67 V HN 0.685 nan 8.190 nan 0.000 0.451 68 V N 5.817 125.732 119.914 0.001 0.000 2.555 68 V HA 0.495 4.615 4.120 0.000 0.000 0.302 68 V C 0.172 176.263 176.094 -0.006 0.000 1.038 68 V CA -0.954 61.336 62.300 -0.015 0.000 0.887 68 V CB 2.018 33.832 31.823 -0.015 0.000 0.991 68 V HN 0.761 nan 8.190 nan 0.000 0.434 69 R N 2.325 122.812 120.500 -0.022 0.000 2.298 69 R HA 0.294 4.634 4.340 0.000 0.000 0.310 69 R C 1.405 177.702 176.300 -0.003 0.000 1.068 69 R CA 0.322 56.414 56.100 -0.012 0.000 0.957 69 R CB 1.154 31.436 30.300 -0.029 0.000 1.003 69 R HN 1.000 nan 8.270 nan 0.000 0.454 70 G N 1.984 110.800 108.800 0.026 0.000 2.471 70 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 70 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 70 G C 1.179 176.091 174.900 0.020 0.000 1.125 70 G CA 0.358 45.477 45.100 0.032 0.000 0.775 70 G HN 0.628 nan 8.290 nan 0.000 0.548 71 E N 1.424 121.633 120.200 0.016 0.000 2.171 71 E HA -0.141 4.209 4.350 0.000 0.000 0.197 71 E C 1.661 178.259 176.600 -0.004 0.000 0.997 71 E CA 1.475 57.880 56.400 0.008 0.000 0.810 71 E CB -0.401 29.295 29.700 -0.006 0.000 0.738 71 E HN 0.585 nan 8.360 nan 0.000 0.467 72 N N -0.975 117.714 118.700 -0.018 0.000 2.214 72 N HA 0.131 4.871 4.740 0.000 0.000 0.214 72 N C -1.112 174.375 175.510 -0.039 0.000 1.132 72 N CA -0.252 52.782 53.050 -0.027 0.000 0.856 72 N CB 1.251 39.713 38.487 -0.041 0.000 1.020 72 N HN -0.089 nan 8.380 nan 0.000 0.509 73 V N 1.556 121.448 119.914 -0.036 0.000 2.555 73 V HA 0.089 4.209 4.120 0.000 0.000 0.286 73 V C 1.205 177.264 176.094 -0.058 0.000 1.044 73 V CA 0.082 62.346 62.300 -0.061 0.000 1.026 73 V CB 1.383 33.180 31.823 -0.044 0.000 0.981 73 V HN 0.290 nan 8.190 nan 0.000 0.480 74 L N 4.889 126.040 121.223 -0.121 0.000 2.200 74 L HA 0.302 4.642 4.340 0.000 0.000 0.200 74 L C 0.297 177.188 176.870 0.035 0.000 1.072 74 L CA 0.894 55.692 54.840 -0.070 0.000 0.787 74 L CB 0.081 42.061 42.059 -0.131 0.000 0.957 74 L HN 0.734 nan 8.230 nan 0.000 0.459 75 F N -1.858 118.088 119.950 -0.006 0.000 2.713 75 F HA 0.681 5.208 4.527 0.000 0.000 0.311 75 F C -1.328 174.461 175.800 -0.018 0.000 1.141 75 F CA -1.812 56.178 58.000 -0.017 0.000 0.939 75 F CB 0.952 39.943 39.000 -0.016 0.000 1.325 75 F HN -0.292 nan 8.300 nan 0.000 0.453 76 I N 1.812 122.580 120.570 0.329 0.000 2.534 76 I HA 0.542 4.712 4.170 0.000 0.000 0.288 76 I C -0.984 175.261 176.117 0.214 0.000 1.077 76 I CA -0.703 60.715 61.300 0.197 0.000 1.051 76 I CB 2.178 40.209 38.000 0.053 0.000 1.234 76 I HN 0.748 nan 8.210 nan 0.000 0.425 77 S N 7.375 123.201 115.700 0.210 0.000 2.779 77 S HA 0.559 5.029 4.470 0.000 0.000 0.293 77 S C -2.758 171.884 174.600 0.070 0.000 1.150 77 S CA -1.404 56.859 58.200 0.105 0.000 1.057 77 S CB 1.306 64.552 63.200 0.075 0.000 1.021 77 S HN 0.197 nan 8.310 nan 0.000 0.485 78 P HA 0.089 nan 4.420 nan 0.000 0.267 78 P C -0.444 176.872 177.300 0.026 0.000 1.209 78 P CA -0.277 62.840 63.100 0.029 0.000 0.763 78 P CB 0.423 32.132 31.700 0.014 0.000 0.816 79 V N 6.824 126.758 119.914 0.033 0.000 2.599 79 V HA 0.016 4.136 4.120 0.000 0.000 0.300 79 V C -1.625 174.478 176.094 0.016 0.000 1.034 79 V CA -0.672 61.645 62.300 0.028 0.000 1.115 79 V CB -0.518 31.323 31.823 0.031 0.000 0.934 79 V HN 0.591 nan 8.190 nan 0.000 0.485 80 P HA 0.236 nan 4.420 nan 0.000 0.271 80 P C 0.548 177.852 177.300 0.006 0.000 1.226 80 P CA 0.174 63.276 63.100 0.003 0.000 0.765 80 P CB 0.541 32.239 31.700 -0.002 0.000 0.835 81 G N 0.000 108.804 108.800 0.006 0.000 0.000 81 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 81 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 81 G CA 0.000 45.104 45.100 0.007 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000