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 1is8_1_R DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.666 32.600 0.109 0.000 1.302 2 P HA 0.025 nan 4.420 nan 0.000 0.224 2 P C -0.272 177.042 177.300 0.025 0.000 1.157 2 P CA 1.141 64.198 63.100 -0.072 0.000 0.799 2 P CB 0.339 31.978 31.700 -0.102 0.000 0.809 3 Y N -0.243 120.228 120.300 0.284 0.000 2.361 3 Y HA 0.495 5.045 4.550 -0.000 0.000 0.332 3 Y C 0.371 176.383 175.900 0.187 0.000 1.101 3 Y CA -0.953 57.311 58.100 0.273 0.000 1.137 3 Y CB 1.293 39.867 38.460 0.191 0.000 1.207 3 Y HN -0.228 nan 8.280 nan 0.000 0.463 4 L N 3.382 124.797 121.223 0.321 0.000 2.409 4 L HA 0.632 4.971 4.340 -0.001 0.000 0.262 4 L C -1.612 175.333 176.870 0.125 0.000 0.992 4 L CA -0.692 54.208 54.840 0.099 0.000 0.817 4 L CB 2.119 44.055 42.059 -0.206 0.000 1.350 4 L HN 0.517 nan 8.230 nan 0.000 0.411 5 L N 5.292 126.567 121.223 0.087 0.000 2.406 5 L HA 0.672 5.012 4.340 -0.001 0.000 0.272 5 L C -0.661 176.275 176.870 0.110 0.000 0.980 5 L CA -0.518 54.389 54.840 0.112 0.000 0.831 5 L CB 1.791 43.905 42.059 0.092 0.000 1.253 5 L HN 0.577 nan 8.230 nan 0.000 0.406 6 I N 0.561 121.233 120.570 0.171 0.000 3.002 6 I HA 0.967 5.136 4.170 -0.001 0.000 0.310 6 I C -0.339 175.969 176.117 0.317 0.000 1.087 6 I CA -0.433 60.976 61.300 0.182 0.000 1.017 6 I CB 2.467 40.526 38.000 0.097 0.000 1.226 6 I HN 0.637 nan 8.210 nan 0.000 0.443 7 S N 1.420 117.297 115.700 0.294 0.000 2.611 7 S HA 0.730 5.200 4.470 -0.001 0.000 0.268 7 S C -0.825 173.949 174.600 0.290 0.000 1.156 7 S CA -0.541 57.865 58.200 0.343 0.000 0.817 7 S CB 1.795 65.103 63.200 0.180 0.000 1.122 7 S HN 1.059 nan 8.310 nan 0.000 0.466 8 T N -0.030 114.695 114.554 0.285 0.000 2.843 8 T HA 0.616 4.966 4.350 -0.001 0.000 0.302 8 T C -1.965 172.813 174.700 0.130 0.000 1.232 8 T CA -0.426 61.794 62.100 0.202 0.000 1.009 8 T CB 1.964 70.974 68.868 0.236 0.000 1.254 8 T HN 0.757 nan 8.240 nan 0.000 0.504 9 Q N 1.542 121.395 119.800 0.089 0.000 2.399 9 Q HA 0.653 4.993 4.340 -0.001 0.000 0.276 9 Q C 0.751 176.779 176.000 0.046 0.000 1.098 9 Q CA -0.849 54.986 55.803 0.055 0.000 0.827 9 Q CB 2.427 31.187 28.738 0.037 0.000 1.386 9 Q HN 0.785 nan 8.270 nan 0.000 0.443 10 I N -1.663 118.925 120.570 0.030 0.000 4.352 10 I HA -0.424 3.746 4.170 -0.001 0.000 0.074 10 I C 0.233 176.370 176.117 0.032 0.000 0.580 10 I CA 1.582 62.896 61.300 0.024 0.000 1.060 10 I CB -0.665 37.347 38.000 0.020 0.000 0.947 10 I HN 0.545 nan 8.210 nan 0.000 0.174 11 R N 0.636 121.163 120.500 0.046 0.000 2.621 11 R HA 0.501 4.840 4.340 -0.001 0.000 0.284 11 R C 0.368 176.717 176.300 0.082 0.000 0.998 11 R CA -0.345 55.787 56.100 0.054 0.000 0.895 11 R CB 1.694 32.019 30.300 0.041 0.000 1.195 11 R HN 0.428 nan 8.270 nan 0.000 0.450 12 M N 0.435 120.094 119.600 0.099 0.000 2.514 12 M HA 0.101 4.580 4.480 -0.001 0.000 0.258 12 M C 0.713 177.076 176.300 0.104 0.000 1.119 12 M CA 1.082 56.471 55.300 0.148 0.000 1.111 12 M CB 0.183 32.903 32.600 0.198 0.000 1.390 12 M HN 0.257 nan 8.290 nan 0.000 0.475 13 E N 1.402 121.645 120.200 0.070 0.000 2.476 13 E HA 0.181 4.531 4.350 -0.001 0.000 0.191 13 E C 0.266 176.887 176.600 0.036 0.000 1.064 13 E CA 0.115 56.543 56.400 0.047 0.000 0.866 13 E CB 0.132 29.855 29.700 0.038 0.000 0.952 13 E HN 0.402 nan 8.360 nan 0.000 0.492 14 V N -0.349 119.591 119.914 0.044 0.000 3.049 14 V HA 0.672 4.792 4.120 -0.001 0.000 0.309 14 V C 0.077 176.199 176.094 0.046 0.000 1.148 14 V CA -0.318 62.005 62.300 0.037 0.000 0.990 14 V CB 1.982 33.825 31.823 0.033 0.000 1.039 14 V HN 0.186 nan 8.190 nan 0.000 0.430 15 G N 3.600 112.427 108.800 0.044 0.000 2.508 15 G HA2 0.593 4.552 3.960 -0.001 0.000 0.278 15 G HA3 0.593 4.552 3.960 -0.001 0.000 0.278 15 G C -2.446 172.487 174.900 0.056 0.000 1.389 15 G CA -0.932 44.203 45.100 0.058 0.000 1.050 15 G HN 0.709 nan 8.290 nan 0.000 0.522 16 P HA 0.270 nan 4.420 nan 0.000 0.274 16 P C -0.799 176.568 177.300 0.112 0.000 1.246 16 P CA 0.024 63.188 63.100 0.107 0.000 0.795 16 P CB 1.072 32.832 31.700 0.100 0.000 1.006 17 T N 2.345 116.981 114.554 0.138 0.000 2.809 17 T HA 0.346 4.696 4.350 -0.001 0.000 0.284 17 T C 0.234 175.031 174.700 0.161 0.000 0.992 17 T CA -0.517 61.657 62.100 0.123 0.000 0.957 17 T CB 0.469 69.371 68.868 0.057 0.000 0.942 17 T HN 0.228 nan 8.240 nan 0.000 0.439 18 M N 3.787 123.488 119.600 0.169 0.000 2.217 18 M HA 0.169 4.649 4.480 -0.001 0.000 0.352 18 M C 1.255 177.647 176.300 0.154 0.000 1.376 18 M CA -0.193 55.221 55.300 0.191 0.000 1.107 18 M CB 0.508 33.214 32.600 0.175 0.000 1.723 18 M HN 0.576 nan 8.290 nan 0.000 0.461 19 V N 0.399 120.406 119.914 0.155 0.000 3.477 19 V HA 0.682 4.802 4.120 -0.001 0.000 0.297 19 V C 0.489 176.633 176.094 0.084 0.000 1.433 19 V CA 0.410 62.758 62.300 0.080 0.000 1.052 19 V CB 0.248 32.080 31.823 0.015 0.000 0.895 19 V HN 0.900 nan 8.190 nan 0.000 0.438 20 G N 0.445 109.362 108.800 0.194 0.000 2.523 20 G HA2 0.488 4.448 3.960 -0.001 0.000 0.291 20 G HA3 0.488 4.448 3.960 -0.001 0.000 0.291 20 G C -1.991 173.123 174.900 0.356 0.000 1.450 20 G CA 0.000 45.235 45.100 0.225 0.000 0.790 20 G HN 0.335 nan 8.290 nan 0.000 0.496 21 D N -1.110 119.478 120.400 0.312 0.000 2.592 21 D HA 0.269 4.908 4.640 -0.001 0.000 0.259 21 D C 0.799 177.282 176.300 0.305 0.000 1.144 21 D CA -0.534 53.631 54.000 0.274 0.000 1.080 21 D CB 2.199 43.096 40.800 0.162 0.000 1.225 21 D HN 0.493 nan 8.370 nan 0.000 0.619 22 E N -0.895 119.384 120.200 0.132 0.000 2.171 22 E HA -0.235 4.115 4.350 -0.001 0.000 0.197 22 E C 0.581 177.140 176.600 -0.068 0.000 0.997 22 E CA 1.163 57.548 56.400 -0.025 0.000 0.810 22 E CB 0.015 29.602 29.700 -0.187 0.000 0.738 22 E HN 0.376 nan 8.360 nan 0.000 0.467 23 H N -0.147 119.035 119.070 0.187 0.000 2.524 23 H HA 0.295 4.850 4.556 -0.001 0.000 0.299 23 H C -0.181 175.213 175.328 0.111 0.000 1.074 23 H CA -0.138 55.988 56.048 0.130 0.000 1.115 23 H CB 0.327 30.147 29.762 0.096 0.000 1.522 23 H HN -0.062 nan 8.280 nan 0.000 0.543 24 S N 0.917 116.740 115.700 0.204 0.000 2.617 24 S HA -0.015 4.455 4.470 -0.001 0.000 0.269 24 S C 0.458 175.041 174.600 -0.028 0.000 1.292 24 S CA -0.656 57.580 58.200 0.061 0.000 1.010 24 S CB 1.463 64.639 63.200 -0.039 0.000 0.944 24 S HN 0.364 nan 8.310 nan 0.000 0.536 25 D N 1.766 122.136 120.400 -0.050 0.000 2.389 25 D HA 0.061 4.701 4.640 -0.001 0.000 0.263 25 D C -1.686 174.528 176.300 -0.142 0.000 1.255 25 D CA -1.456 52.512 54.000 -0.053 0.000 0.914 25 D CB 0.947 41.738 40.800 -0.016 0.000 1.116 25 D HN 0.084 nan 8.370 nan 0.000 0.502 26 P HA -0.132 nan 4.420 nan 0.000 0.216 26 P C 0.911 178.147 177.300 -0.107 0.000 1.150 26 P CA 1.128 64.158 63.100 -0.116 0.000 0.837 26 P CB 0.336 32.021 31.700 -0.025 0.000 0.786 27 E N -0.793 119.368 120.200 -0.066 0.000 2.028 27 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 27 E C 1.924 178.486 176.600 -0.063 0.000 0.988 27 E CA 0.799 57.170 56.400 -0.048 0.000 0.799 27 E CB -0.838 28.849 29.700 -0.023 0.000 0.755 27 E HN 0.100 nan 8.360 nan 0.000 0.447 28 L N 1.028 122.211 121.223 -0.067 0.000 2.012 28 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 28 L C 2.179 178.971 176.870 -0.130 0.000 1.073 28 L CA 1.723 56.522 54.840 -0.069 0.000 0.748 28 L CB -0.361 41.665 42.059 -0.054 0.000 0.891 28 L HN 0.136 nan 8.230 nan 0.000 0.431 29 M N -0.990 118.476 119.600 -0.223 0.000 2.108 29 M HA -0.253 4.227 4.480 -0.001 0.000 0.261 29 M C 2.303 178.508 176.300 -0.158 0.000 1.066 29 M CA 1.742 56.866 55.300 -0.294 0.000 1.107 29 M CB -1.386 30.811 32.600 -0.672 0.000 1.356 29 M HN 0.513 nan 8.290 nan 0.000 0.406 30 Q N 0.262 119.992 119.800 -0.117 0.000 2.079 30 Q HA -0.194 4.146 4.340 -0.001 0.000 0.200 30 Q C 2.011 177.979 176.000 -0.053 0.000 0.974 30 Q CA 1.432 57.197 55.803 -0.063 0.000 0.840 30 Q CB 0.031 28.743 28.738 -0.044 0.000 0.898 30 Q HN 0.581 nan 8.270 nan 0.000 0.430 31 Q N -0.078 119.690 119.800 -0.053 0.000 2.181 31 Q HA -0.141 4.199 4.340 -0.001 0.000 0.205 31 Q C 1.960 177.934 176.000 -0.044 0.000 0.980 31 Q CA 1.110 56.889 55.803 -0.038 0.000 0.862 31 Q CB 0.022 28.744 28.738 -0.027 0.000 0.905 31 Q HN 0.426 nan 8.270 nan 0.000 0.429 32 L N -1.108 120.078 121.223 -0.062 0.000 2.492 32 L HA 0.109 4.448 4.340 -0.001 0.000 0.223 32 L C 1.118 177.954 176.870 -0.057 0.000 1.132 32 L CA 0.408 55.211 54.840 -0.062 0.000 0.850 32 L CB -0.054 41.957 42.059 -0.081 0.000 0.966 32 L HN 0.411 nan 8.230 nan 0.000 0.454 33 G N 0.603 109.369 108.800 -0.056 0.000 2.160 33 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 33 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 33 G C 0.346 175.200 174.900 -0.076 0.000 1.022 33 G CA 0.097 45.165 45.100 -0.054 0.000 0.741 33 G HN 0.491 nan 8.290 nan 0.000 0.508 34 A N -0.314 122.462 122.820 -0.073 0.000 2.386 34 A HA 0.775 5.095 4.320 -0.001 0.000 0.248 34 A C 0.786 178.318 177.584 -0.087 0.000 1.082 34 A CA 0.860 52.846 52.037 -0.086 0.000 0.789 34 A CB 0.648 19.650 19.000 0.004 0.000 1.025 34 A HN 1.068 nan 8.150 nan 0.000 0.490 35 S N 0.301 115.811 115.700 -0.317 0.000 2.593 35 S HA 0.543 5.013 4.470 -0.001 0.000 0.297 35 S C -0.141 174.344 174.600 -0.192 0.000 1.112 35 S CA -0.713 57.306 58.200 -0.302 0.000 1.043 35 S CB 1.472 64.346 63.200 -0.544 0.000 1.054 35 S HN 0.716 nan 8.310 nan 0.000 0.516 36 K N 1.228 121.564 120.400 -0.107 0.000 2.208 36 K HA 0.681 5.000 4.320 -0.001 0.000 0.247 36 K C -0.576 176.032 176.600 0.013 0.000 0.953 36 K CA -0.775 55.376 56.287 -0.227 0.000 0.837 36 K CB 0.948 33.190 32.500 -0.429 0.000 1.131 36 K HN 0.842 nan 8.250 nan 0.000 0.431 37 R N 1.182 121.721 120.500 0.064 0.000 2.765 37 R HA 0.291 4.631 4.340 -0.001 0.000 0.277 37 R C -1.900 174.358 176.300 -0.070 0.000 1.028 37 R CA -1.125 55.025 56.100 0.082 0.000 0.860 37 R CB 0.928 31.289 30.300 0.101 0.000 1.270 37 R HN 0.583 nan 8.270 nan 0.000 0.484 38 R N 2.269 122.609 120.500 -0.266 0.000 2.468 38 R HA 0.329 4.669 4.340 -0.001 0.000 0.302 38 R C -1.085 174.976 176.300 -0.398 0.000 1.041 38 R CA -0.632 55.131 56.100 -0.562 0.000 0.899 38 R CB 1.927 31.617 30.300 -1.017 0.000 1.167 38 R HN 0.463 nan 8.270 nan 0.000 0.483 39 V N 5.436 125.120 119.914 -0.383 0.000 2.694 39 V HA -0.039 4.081 4.120 -0.001 0.000 0.306 39 V C 1.213 177.147 176.094 -0.267 0.000 1.054 39 V CA 0.019 62.153 62.300 -0.277 0.000 1.161 39 V CB 0.726 32.401 31.823 -0.247 0.000 0.916 39 V HN 0.741 nan 8.190 nan 0.000 0.490 40 L N 4.905 126.017 121.223 -0.184 0.000 2.578 40 L HA 0.246 4.585 4.340 -0.001 0.000 0.279 40 L C 1.360 178.146 176.870 -0.141 0.000 1.227 40 L CA 1.483 56.233 54.840 -0.150 0.000 0.900 40 L CB 0.016 42.013 42.059 -0.103 0.000 1.144 40 L HN 1.069 nan 8.230 nan 0.000 0.496 41 G N 3.114 111.834 108.800 -0.134 0.000 2.284 41 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.230 41 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.230 41 G C 0.316 175.145 174.900 -0.117 0.000 1.021 41 G CA 0.150 45.189 45.100 -0.102 0.000 0.619 41 G HN 0.674 nan 8.290 nan 0.000 0.510 42 N N 0.839 119.410 118.700 -0.215 0.000 2.524 42 N HA 0.416 5.156 4.740 -0.001 0.000 0.283 42 N C 0.536 175.869 175.510 -0.294 0.000 1.142 42 N CA 0.155 53.031 53.050 -0.290 0.000 0.984 42 N CB 0.324 38.402 38.487 -0.682 0.000 1.155 42 N HN 0.616 nan 8.380 nan 0.000 0.467 43 N N 1.333 119.982 118.700 -0.084 0.000 2.455 43 N HA 0.143 4.883 4.740 -0.001 0.000 0.258 43 N C -1.208 174.361 175.510 0.098 0.000 1.158 43 N CA -0.419 52.630 53.050 -0.002 0.000 0.893 43 N CB -0.090 38.454 38.487 0.095 0.000 1.173 43 N HN 0.355 nan 8.380 nan 0.000 0.503 44 F N -3.258 116.610 119.950 -0.136 0.000 2.719 44 F HA 0.502 5.029 4.527 -0.001 0.000 0.309 44 F C -1.638 174.048 175.800 -0.190 0.000 1.138 44 F CA -1.731 56.216 58.000 -0.090 0.000 0.943 44 F CB 0.662 39.648 39.000 -0.024 0.000 1.304 44 F HN -0.272 nan 8.300 nan 0.000 0.445 45 Y N 0.960 121.278 120.300 0.029 0.000 2.403 45 Y HA 0.567 5.117 4.550 -0.000 0.000 0.323 45 Y C -0.002 175.927 175.900 0.048 0.000 1.226 45 Y CA -0.393 57.654 58.100 -0.088 0.000 1.235 45 Y CB 1.544 39.917 38.460 -0.146 0.000 1.248 45 Y HN 0.716 nan 8.280 nan 0.000 0.489 46 E N 0.538 120.803 120.200 0.107 0.000 2.331 46 E HA 0.371 4.721 4.350 -0.001 0.000 0.275 46 E C -2.224 174.405 176.600 0.050 0.000 0.895 46 E CA -0.968 55.526 56.400 0.158 0.000 0.753 46 E CB 1.547 31.391 29.700 0.239 0.000 1.216 46 E HN 0.552 nan 8.360 nan 0.000 0.434 47 Y N 1.777 122.191 120.300 0.190 0.000 2.328 47 Y HA 0.361 4.910 4.550 -0.001 0.000 0.337 47 Y C -0.483 175.519 175.900 0.169 0.000 1.008 47 Y CA -0.495 57.679 58.100 0.124 0.000 1.129 47 Y CB 1.141 39.630 38.460 0.047 0.000 1.185 47 Y HN 0.540 nan 8.280 nan 0.000 0.476 48 Y N 0.243 120.647 120.300 0.173 0.000 2.634 48 Y HA 0.916 5.466 4.550 -0.000 0.000 0.340 48 Y C -1.817 174.135 175.900 0.087 0.000 1.058 48 Y CA -1.578 56.588 58.100 0.110 0.000 1.081 48 Y CB 1.098 39.602 38.460 0.073 0.000 1.295 48 Y HN 0.305 nan 8.280 nan 0.000 0.487 49 V N 1.334 121.346 119.914 0.162 0.000 3.049 49 V HA 0.269 4.389 4.120 -0.001 0.000 0.309 49 V C -0.466 175.730 176.094 0.170 0.000 1.148 49 V CA -0.965 61.364 62.300 0.048 0.000 0.990 49 V CB 2.363 34.194 31.823 0.013 0.000 1.039 49 V HN 0.945 nan 8.190 nan 0.000 0.430 50 N N 1.161 119.930 118.700 0.114 0.000 2.398 50 N HA 0.067 4.807 4.740 -0.001 0.000 0.188 50 N C 0.115 175.663 175.510 0.064 0.000 1.122 50 N CA 0.149 53.271 53.050 0.119 0.000 0.866 50 N CB 0.246 38.795 38.487 0.104 0.000 0.970 50 N HN 0.657 nan 8.380 nan 0.000 0.462 51 D N 1.635 122.057 120.400 0.037 0.000 2.357 51 D HA 0.175 4.815 4.640 -0.001 0.000 0.242 51 D C -2.243 174.060 176.300 0.005 0.000 1.153 51 D CA -1.010 52.996 54.000 0.009 0.000 0.918 51 D CB 0.697 41.488 40.800 -0.014 0.000 1.181 51 D HN 0.015 nan 8.370 nan 0.000 0.435 52 P HA 0.108 nan 4.420 nan 0.000 0.277 52 P C -1.763 175.493 177.300 -0.074 0.000 1.240 52 P CA -1.119 61.971 63.100 -0.016 0.000 0.798 52 P CB 0.384 32.077 31.700 -0.012 0.000 0.979 53 P HA -0.211 nan 4.420 nan 0.000 0.217 53 P C 1.489 178.567 177.300 -0.370 0.000 1.148 53 P CA 1.601 64.510 63.100 -0.318 0.000 0.834 53 P CB 0.182 31.573 31.700 -0.514 0.000 0.783 54 R N -0.477 119.883 120.500 -0.234 0.000 2.083 54 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 54 R C 2.387 178.595 176.300 -0.153 0.000 1.137 54 R CA 1.457 57.446 56.100 -0.185 0.000 0.951 54 R CB -0.586 29.662 30.300 -0.087 0.000 0.851 54 R HN 0.085 nan 8.270 nan 0.000 0.434 55 I N 0.576 121.079 120.570 -0.111 0.000 2.163 55 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 55 I C 2.415 178.471 176.117 -0.102 0.000 1.085 55 I CA 1.281 62.531 61.300 -0.084 0.000 1.347 55 I CB -1.070 36.896 38.000 -0.057 0.000 1.044 55 I HN 0.056 nan 8.210 nan 0.000 0.408 56 V N 0.873 120.707 119.914 -0.134 0.000 2.407 56 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 56 V C 2.600 178.594 176.094 -0.167 0.000 1.055 56 V CA 1.295 63.511 62.300 -0.141 0.000 1.049 56 V CB -0.560 31.171 31.823 -0.154 0.000 0.662 56 V HN 0.331 nan 8.190 nan 0.000 0.455 57 L N -0.303 120.782 121.223 -0.230 0.000 2.046 57 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 57 L C 2.414 179.220 176.870 -0.106 0.000 1.077 57 L CA 1.547 56.260 54.840 -0.211 0.000 0.747 57 L CB -0.720 41.159 42.059 -0.300 0.000 0.896 57 L HN 0.330 nan 8.230 nan 0.000 0.432 58 D N 0.290 120.636 120.400 -0.091 0.000 2.097 58 D HA -0.164 4.476 4.640 -0.001 0.000 0.195 58 D C 2.200 178.482 176.300 -0.031 0.000 0.989 58 D CA 1.181 55.152 54.000 -0.048 0.000 0.827 58 D CB -0.061 40.713 40.800 -0.044 0.000 0.966 58 D HN 0.236 nan 8.370 nan 0.000 0.456 59 K N -0.000 120.375 120.400 -0.042 0.000 2.063 59 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 59 K C 1.988 178.588 176.600 0.001 0.000 1.048 59 K CA 0.534 56.806 56.287 -0.026 0.000 0.928 59 K CB -0.117 32.359 32.500 -0.041 0.000 0.713 59 K HN 0.043 nan 8.250 nan 0.000 0.442 60 L N 1.417 122.632 121.223 -0.013 0.000 2.141 60 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 60 L C 2.307 179.280 176.870 0.172 0.000 1.094 60 L CA 1.616 56.486 54.840 0.050 0.000 0.763 60 L CB -0.603 41.412 42.059 -0.074 0.000 0.908 60 L HN 0.224 nan 8.230 nan 0.000 0.437 61 E N -1.330 118.919 120.200 0.082 0.000 2.110 61 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 61 E C 2.315 178.945 176.600 0.049 0.000 0.988 61 E CA 1.578 58.021 56.400 0.071 0.000 0.804 61 E CB -0.125 29.593 29.700 0.029 0.000 0.745 61 E HN 0.515 nan 8.360 nan 0.000 0.458 62 C N 0.624 119.947 119.300 0.038 0.000 2.422 62 C HA -0.001 4.459 4.460 -0.001 0.000 0.279 62 C C 2.240 177.245 174.990 0.023 0.000 1.305 62 C CA 0.630 59.660 59.018 0.019 0.000 1.757 62 C CB -1.016 26.730 27.740 0.012 0.000 1.962 62 C HN 0.333 nan 8.230 nan 0.000 0.499 63 R N 0.375 120.922 120.500 0.078 0.000 2.320 63 R HA 0.264 4.604 4.340 -0.001 0.000 0.211 63 R C 1.494 177.757 176.300 -0.061 0.000 0.931 63 R CA 0.699 56.846 56.100 0.079 0.000 1.071 63 R CB -0.498 29.939 30.300 0.227 0.000 1.025 63 R HN 0.557 nan 8.270 nan 0.000 0.495 64 G N -0.998 107.752 108.800 -0.083 0.000 2.157 64 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.239 64 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.239 64 G C -0.104 174.574 174.900 -0.370 0.000 0.982 64 G CA -0.496 44.454 45.100 -0.251 0.000 0.650 64 G HN 0.216 nan 8.290 nan 0.000 0.527 65 F N 0.313 120.222 119.950 -0.068 0.000 2.399 65 F HA 0.788 5.315 4.527 -0.001 0.000 0.328 65 F C 0.873 176.656 175.800 -0.027 0.000 1.084 65 F CA -0.706 57.258 58.000 -0.061 0.000 1.053 65 F CB 1.362 40.338 39.000 -0.040 0.000 1.209 65 F HN 0.092 nan 8.300 nan 0.000 0.502 66 R N 1.173 121.787 120.500 0.189 0.000 2.628 66 R HA 0.614 4.953 4.340 -0.001 0.000 0.288 66 R C -1.785 174.625 176.300 0.184 0.000 0.980 66 R CA -0.767 55.418 56.100 0.142 0.000 0.891 66 R CB 1.910 32.266 30.300 0.093 0.000 1.188 66 R HN 0.535 nan 8.270 nan 0.000 0.450 67 V N 6.333 126.346 119.914 0.165 0.000 2.521 67 V HA 0.031 4.151 4.120 -0.001 0.000 0.286 67 V C 1.201 177.407 176.094 0.188 0.000 1.034 67 V CA 0.425 62.848 62.300 0.206 0.000 1.045 67 V CB 1.155 33.117 31.823 0.232 0.000 0.974 67 V HN 0.797 nan 8.190 nan 0.000 0.480 68 L N 3.347 124.692 121.223 0.203 0.000 2.388 68 L HA 0.281 4.621 4.340 -0.001 0.000 0.209 68 L C 0.934 177.879 176.870 0.126 0.000 1.061 68 L CA 0.686 55.624 54.840 0.163 0.000 0.834 68 L CB 0.537 42.711 42.059 0.192 0.000 1.029 68 L HN 0.679 nan 8.230 nan 0.000 0.473 69 S N -0.385 115.394 115.700 0.131 0.000 2.537 69 S HA 0.560 5.030 4.470 -0.001 0.000 0.271 69 S C -1.320 173.297 174.600 0.029 0.000 1.148 69 S CA -0.569 57.671 58.200 0.066 0.000 0.868 69 S CB 1.870 65.091 63.200 0.036 0.000 1.115 69 S HN 0.091 nan 8.310 nan 0.000 0.461 70 M N 3.514 123.071 119.600 -0.072 0.000 2.393 70 M HA 0.633 5.113 4.480 -0.001 0.000 0.299 70 M C -1.359 174.779 176.300 -0.270 0.000 1.103 70 M CA -0.074 55.045 55.300 -0.301 0.000 0.910 70 M CB 1.998 34.361 32.600 -0.395 0.000 1.659 70 M HN 0.709 nan 8.290 nan 0.000 0.445 71 T N 2.354 116.710 114.554 -0.330 0.000 2.853 71 T HA 0.770 5.120 4.350 -0.001 0.000 0.311 71 T C -0.925 173.632 174.700 -0.239 0.000 1.307 71 T CA -0.359 61.607 62.100 -0.223 0.000 1.019 71 T CB 1.839 70.625 68.868 -0.137 0.000 1.264 71 T HN 0.907 nan 8.240 nan 0.000 0.497 72 G N 0.513 109.213 108.800 -0.166 0.000 2.400 72 G HA2 0.668 4.627 3.960 -0.001 0.000 0.333 72 G HA3 0.668 4.627 3.960 -0.001 0.000 0.333 72 G C -1.298 173.546 174.900 -0.094 0.000 1.143 72 G CA -0.530 44.488 45.100 -0.137 0.000 0.914 72 G HN 0.917 nan 8.290 nan 0.000 0.480 73 V N 2.314 122.182 119.914 -0.076 0.000 2.653 73 V HA 0.667 4.787 4.120 -0.001 0.000 0.298 73 V C 0.685 176.756 176.094 -0.039 0.000 1.097 73 V CA 1.201 63.469 62.300 -0.054 0.000 0.908 73 V CB 0.867 32.659 31.823 -0.052 0.000 1.024 73 V HN 2.385 nan 8.190 nan 0.000 0.435 74 G N 6.212 114.994 108.800 -0.031 0.000 2.556 74 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.283 74 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.283 74 G C 0.272 175.160 174.900 -0.021 0.000 1.177 74 G CA 0.650 45.737 45.100 -0.022 0.000 0.978 74 G HN 0.950 nan 8.290 nan 0.000 0.554 75 Q N 1.363 121.155 119.800 -0.014 0.000 2.189 75 Q HA 0.283 4.623 4.340 -0.001 0.000 0.221 75 Q C 0.191 176.187 176.000 -0.006 0.000 0.848 75 Q CA 0.521 56.318 55.803 -0.009 0.000 1.007 75 Q CB 0.554 29.291 28.738 -0.002 0.000 1.116 75 Q HN 0.509 nan 8.270 nan 0.000 0.481 76 T N 1.211 115.755 114.554 -0.017 0.000 2.779 76 T HA 0.400 4.750 4.350 -0.001 0.000 0.280 76 T C -0.707 173.957 174.700 -0.060 0.000 0.987 76 T CA -0.487 61.605 62.100 -0.014 0.000 0.966 76 T CB 1.335 70.201 68.868 -0.004 0.000 0.933 76 T HN 0.022 nan 8.240 nan 0.000 0.442 77 L N 5.416 126.596 121.223 -0.072 0.000 2.272 77 L HA 0.675 5.014 4.340 -0.001 0.000 0.289 77 L C -0.883 175.799 176.870 -0.312 0.000 1.032 77 L CA -0.400 54.291 54.840 -0.248 0.000 0.810 77 L CB 0.911 42.816 42.059 -0.257 0.000 1.205 77 L HN 0.440 nan 8.230 nan 0.000 0.422 78 V N 4.541 124.207 119.914 -0.413 0.000 2.628 78 V HA 0.520 4.640 4.120 -0.001 0.000 0.306 78 V C -0.808 175.058 176.094 -0.380 0.000 1.045 78 V CA -0.734 61.429 62.300 -0.228 0.000 0.905 78 V CB 2.030 33.799 31.823 -0.089 0.000 0.997 78 V HN 0.673 nan 8.190 nan 0.000 0.436 79 W N 2.178 123.493 121.300 0.025 0.000 2.656 79 W HA 0.494 5.154 4.660 -0.000 0.000 0.327 79 W C -0.607 175.940 176.519 0.046 0.000 1.041 79 W CA -0.700 56.665 57.345 0.034 0.000 1.229 79 W CB 1.959 31.437 29.460 0.030 0.000 1.397 79 W HN 0.610 nan 8.180 nan 0.000 0.479 80 C N 6.151 125.604 119.300 0.254 0.000 2.281 80 C HA 0.726 5.185 4.460 -0.001 0.000 0.323 80 C C -0.368 174.792 174.990 0.283 0.000 1.270 80 C CA -0.244 58.910 59.018 0.227 0.000 1.559 80 C CB -1.173 26.661 27.740 0.157 0.000 2.239 80 C HN 0.502 nan 8.230 nan 0.000 0.488 81 L N 5.201 126.597 121.223 0.288 0.000 2.330 81 L HA 0.633 4.972 4.340 -0.001 0.000 0.271 81 L C -0.149 176.961 176.870 0.401 0.000 1.013 81 L CA -0.260 54.761 54.840 0.301 0.000 0.816 81 L CB 1.313 43.490 42.059 0.198 0.000 1.287 81 L HN 0.722 nan 8.230 nan 0.000 0.435 82 H N 0.613 119.808 119.070 0.209 0.000 2.679 82 H HA 0.460 5.015 4.556 -0.000 0.000 0.360 82 H C -0.349 174.965 175.328 -0.023 0.000 1.105 82 H CA -0.655 55.382 56.048 -0.020 0.000 1.196 82 H CB 1.888 31.530 29.762 -0.200 0.000 1.636 82 H HN 0.606 nan 8.280 nan 0.000 0.531 83 K N 2.399 122.346 120.400 -0.755 0.000 3.216 83 K HA 0.341 4.661 4.320 -0.001 0.000 0.207 83 K C -0.525 175.545 176.600 -0.883 0.000 1.115 83 K CA 0.057 55.807 56.287 -0.896 0.000 1.370 83 K CB 0.453 32.251 32.500 -1.171 0.000 1.892 83 K HN 0.567 nan 8.250 nan 0.000 0.473 84 E N 0.000 119.772 120.200 -0.713 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 84 E CA 0.000 56.139 56.400 -0.435 0.000 0.976 84 E CB 0.000 29.528 29.700 -0.287 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440