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 2x9t_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.533 174.600 -0.112 0.000 1.055 4 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 5 L N 2.843 123.970 121.223 -0.160 0.000 2.479 5 L HA 0.396 4.736 4.340 0.000 0.000 0.270 5 L C 1.323 178.180 176.870 -0.022 0.000 1.236 5 L CA 0.716 55.498 54.840 -0.096 0.000 0.823 5 L CB 0.549 42.564 42.059 -0.073 0.000 1.098 5 L HN 1.143 nan 8.230 nan 0.000 0.500 6 K N 1.071 121.467 120.400 -0.005 0.000 2.511 6 K HA 0.135 4.455 4.320 0.000 0.000 0.206 6 K C -0.024 176.586 176.600 0.017 0.000 1.333 6 K CA 0.133 56.423 56.287 0.005 0.000 0.957 6 K CB 0.780 33.277 32.500 -0.005 0.000 1.172 6 K HN 0.218 nan 8.250 nan 0.000 0.547 7 K N 1.103 121.517 120.400 0.022 0.000 2.646 7 K HA 0.575 4.895 4.320 0.000 0.000 0.210 7 K C -0.642 175.983 176.600 0.043 0.000 1.020 7 K CA 0.294 56.597 56.287 0.027 0.000 1.040 7 K CB 1.309 33.819 32.500 0.017 0.000 1.253 7 K HN 0.530 nan 8.250 nan 0.000 0.532 8 G N -1.018 107.818 108.800 0.059 0.000 2.340 8 G HA2 0.095 4.055 3.960 0.000 0.000 0.282 8 G HA3 0.095 4.055 3.960 0.000 0.000 0.282 8 G C -1.145 173.831 174.900 0.127 0.000 1.312 8 G CA -0.432 44.717 45.100 0.081 0.000 0.942 8 G HN 0.127 nan 8.290 nan 0.000 0.495 9 V N 0.383 120.387 119.914 0.150 0.000 3.399 9 V HA 0.227 4.347 4.120 0.000 0.000 0.357 9 V C 0.994 177.094 176.094 0.010 0.000 1.480 9 V CA 0.823 63.206 62.300 0.138 0.000 1.263 9 V CB -0.461 31.354 31.823 -0.014 0.000 1.103 9 V HN 2.087 nan 8.190 nan 0.000 0.533 10 F N -0.422 119.527 119.950 -0.001 0.000 2.814 10 F HA -0.246 4.281 4.527 0.000 0.000 0.217 10 F C 0.139 175.938 175.800 -0.002 0.000 1.050 10 F CA 0.714 58.715 58.000 0.003 0.000 0.764 10 F CB -1.873 37.132 39.000 0.009 0.000 0.634 10 F HN 0.179 nan 8.300 nan 0.000 0.772 11 V N 2.670 122.413 119.914 -0.285 0.000 2.405 11 V HA 0.166 4.286 4.120 0.000 0.000 0.264 11 V C 0.618 176.614 176.094 -0.163 0.000 1.048 11 V CA -0.567 61.552 62.300 -0.302 0.000 0.966 11 V CB -0.054 31.609 31.823 -0.266 0.000 1.015 11 V HN 0.347 nan 8.190 nan 0.000 0.477 12 D N 5.414 125.719 120.400 -0.158 0.000 2.622 12 D HA -0.084 4.556 4.640 0.000 0.000 0.227 12 D C 1.104 177.287 176.300 -0.195 0.000 1.159 12 D CA 0.560 54.471 54.000 -0.148 0.000 0.865 12 D CB 0.618 41.261 40.800 -0.261 0.000 1.207 12 D HN 0.638 nan 8.370 nan 0.000 0.492 13 D N 1.105 121.482 120.400 -0.039 0.000 2.120 13 D HA -0.211 4.429 4.640 0.000 0.000 0.191 13 D C 1.848 178.139 176.300 -0.016 0.000 0.994 13 D CA 1.418 55.427 54.000 0.017 0.000 0.838 13 D CB -0.399 40.469 40.800 0.113 0.000 0.976 13 D HN 0.656 nan 8.370 nan 0.000 0.447 14 H N 0.934 120.010 119.070 0.009 0.000 2.496 14 H HA -0.115 4.441 4.556 0.000 0.000 0.296 14 H C 2.301 177.629 175.328 -0.001 0.000 1.107 14 H CA 0.458 56.513 56.048 0.010 0.000 1.263 14 H CB -0.825 28.956 29.762 0.032 0.000 1.369 14 H HN 0.139 nan 8.280 nan 0.000 0.541 15 L N 0.930 121.910 121.223 -0.406 0.000 1.948 15 L HA -0.167 4.173 4.340 0.000 0.000 0.212 15 L C 2.399 179.180 176.870 -0.147 0.000 1.074 15 L CA 1.434 56.111 54.840 -0.273 0.000 0.753 15 L CB -0.826 41.047 42.059 -0.311 0.000 0.888 15 L HN 0.221 nan 8.230 nan 0.000 0.432 16 L N 0.177 121.323 121.223 -0.129 0.000 1.948 16 L HA -0.217 4.123 4.340 0.000 0.000 0.212 16 L C 2.536 179.370 176.870 -0.060 0.000 1.074 16 L CA 1.971 56.759 54.840 -0.088 0.000 0.753 16 L CB -1.377 40.639 42.059 -0.072 0.000 0.888 16 L HN 0.336 nan 8.230 nan 0.000 0.432 17 E N -0.129 120.049 120.200 -0.037 0.000 2.245 17 E HA -0.394 3.956 4.350 0.000 0.000 0.217 17 E C 2.067 178.656 176.600 -0.018 0.000 1.069 17 E CA 2.207 58.599 56.400 -0.014 0.000 0.877 17 E CB 0.015 29.721 29.700 0.011 0.000 0.757 17 E HN 0.291 nan 8.360 nan 0.000 0.464 18 K N -0.215 120.171 120.400 -0.023 0.000 1.986 18 K HA -0.090 4.230 4.320 0.000 0.000 0.215 18 K C 1.997 178.552 176.600 -0.076 0.000 1.033 18 K CA 1.661 57.926 56.287 -0.035 0.000 0.962 18 K CB -0.740 31.742 32.500 -0.030 0.000 0.755 18 K HN 0.057 nan 8.250 nan 0.000 0.444 19 V N 1.968 121.808 119.914 -0.122 0.000 2.280 19 V HA -0.374 3.746 4.120 0.000 0.000 0.258 19 V C 2.397 178.432 176.094 -0.099 0.000 1.081 19 V CA 2.360 64.553 62.300 -0.178 0.000 1.070 19 V CB -0.766 30.955 31.823 -0.170 0.000 0.666 19 V HN 0.354 nan 8.190 nan 0.000 0.450 20 L N 0.285 121.471 121.223 -0.062 0.000 1.978 20 L HA -0.299 4.041 4.340 0.000 0.000 0.218 20 L C 2.831 179.693 176.870 -0.014 0.000 1.075 20 L CA 2.625 57.447 54.840 -0.031 0.000 0.767 20 L CB -0.959 41.084 42.059 -0.027 0.000 0.890 20 L HN 0.627 nan 8.230 nan 0.000 0.434 21 E N -0.014 120.176 120.200 -0.016 0.000 2.153 21 E HA -0.217 4.133 4.350 0.000 0.000 0.194 21 E C 2.165 178.770 176.600 0.009 0.000 0.988 21 E CA 0.940 57.339 56.400 -0.003 0.000 0.811 21 E CB -0.291 29.407 29.700 -0.004 0.000 0.746 21 E HN 0.399 nan 8.360 nan 0.000 0.466 22 L N 1.550 122.771 121.223 -0.004 0.000 2.265 22 L HA -0.090 4.250 4.340 0.000 0.000 0.215 22 L C 1.688 178.638 176.870 0.133 0.000 1.117 22 L CA 1.178 56.041 54.840 0.038 0.000 0.782 22 L CB -1.098 40.898 42.059 -0.104 0.000 0.914 22 L HN 0.298 nan 8.230 nan 0.000 0.441 23 N N 0.569 119.317 118.700 0.081 0.000 2.354 23 N HA -0.026 4.714 4.740 0.000 0.000 0.179 23 N C 1.011 176.550 175.510 0.048 0.000 1.021 23 N CA 0.521 53.621 53.050 0.082 0.000 0.887 23 N CB 0.169 38.685 38.487 0.048 0.000 0.974 23 N HN 0.150 nan 8.380 nan 0.000 0.437 24 A N 1.515 124.356 122.820 0.034 0.000 2.475 24 A HA 0.209 4.529 4.320 0.000 0.000 0.293 24 A C 0.590 178.188 177.584 0.024 0.000 1.252 24 A CA 0.013 52.063 52.037 0.022 0.000 0.920 24 A CB -0.373 18.636 19.000 0.015 0.000 1.125 24 A HN 0.307 nan 8.150 nan 0.000 0.528 25 K N 1.026 121.437 120.400 0.018 0.000 3.548 25 K HA -0.159 4.161 4.320 0.000 0.000 0.296 25 K C 0.634 177.242 176.600 0.014 0.000 1.324 25 K CA 0.790 57.085 56.287 0.013 0.000 0.976 25 K CB -1.961 30.547 32.500 0.013 0.000 1.294 25 K HN 2.423 nan 8.250 nan 0.000 0.464 26 G N 1.830 110.648 108.800 0.029 0.000 2.547 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 26 G C -0.118 174.803 174.900 0.035 0.000 0.871 26 G CA 0.670 45.783 45.100 0.022 0.000 1.142 26 G HN 0.272 nan 8.290 nan 0.000 0.362 27 E N 1.182 121.451 120.200 0.116 0.000 2.766 27 E HA 0.378 4.728 4.350 0.000 0.000 0.261 27 E C 1.882 178.547 176.600 0.108 0.000 1.427 27 E CA -0.305 56.161 56.400 0.111 0.000 1.085 27 E CB 0.421 30.197 29.700 0.126 0.000 1.074 27 E HN 0.390 nan 8.360 nan 0.000 0.651 28 K N 0.470 120.929 120.400 0.098 0.000 2.008 28 K HA -0.156 4.164 4.320 0.000 0.000 0.226 28 K C 1.206 177.874 176.600 0.114 0.000 0.994 28 K CA 1.835 58.166 56.287 0.074 0.000 1.069 28 K CB -0.307 32.227 32.500 0.056 0.000 0.760 28 K HN 0.506 nan 8.250 nan 0.000 0.465 29 R N -1.589 119.004 120.500 0.154 0.000 3.352 29 R HA 0.142 4.482 4.340 0.000 0.000 0.036 29 R C 0.525 176.901 176.300 0.126 0.000 0.806 29 R CA -0.109 56.116 56.100 0.209 0.000 2.826 29 R CB -0.884 29.483 30.300 0.111 0.000 1.183 29 R HN 0.152 nan 8.270 nan 0.000 0.505 30 L N 3.804 125.062 121.223 0.059 0.000 2.827 30 L HA 0.229 4.569 4.340 0.000 0.000 0.280 30 L C -0.452 176.407 176.870 -0.018 0.000 1.122 30 L CA 0.547 55.394 54.840 0.012 0.000 1.044 30 L CB -0.034 42.025 42.059 0.001 0.000 1.402 30 L HN 0.469 nan 8.230 nan 0.000 0.467 31 I N 5.696 126.240 120.570 -0.043 0.000 2.495 31 I HA 0.243 4.413 4.170 0.000 0.000 0.277 31 I C -0.053 175.997 176.117 -0.113 0.000 1.045 31 I CA -0.770 60.485 61.300 -0.076 0.000 1.135 31 I CB 0.397 38.333 38.000 -0.107 0.000 1.241 31 I HN 0.559 nan 8.210 nan 0.000 0.469 32 K N 3.934 124.234 120.400 -0.167 0.000 2.229 32 K HA 0.315 4.635 4.320 0.000 0.000 0.250 32 K C 0.052 176.524 176.600 -0.212 0.000 1.016 32 K CA 0.141 56.232 56.287 -0.326 0.000 0.866 32 K CB 0.597 32.805 32.500 -0.487 0.000 1.028 32 K HN 0.591 nan 8.250 nan 0.000 0.514 33 T N -1.471 112.865 114.554 -0.364 0.000 2.722 33 T HA 0.297 4.647 4.350 0.000 0.000 0.314 33 T C -1.602 172.958 174.700 -0.233 0.000 1.675 33 T CA -0.734 61.316 62.100 -0.083 0.000 1.003 33 T CB 0.586 69.457 68.868 0.005 0.000 1.602 33 T HN 0.719 nan 8.240 nan 0.000 0.496 34 W N 1.563 122.967 121.300 0.174 0.000 1.479 34 W HA 0.226 4.886 4.660 -0.000 0.000 0.224 34 W C 0.911 177.544 176.519 0.190 0.000 0.799 34 W CA 0.081 57.523 57.345 0.162 0.000 1.149 34 W CB 0.167 29.654 29.460 0.044 0.000 0.935 34 W HN 0.775 nan 8.180 nan 0.000 0.454 35 S N 0.497 116.407 115.700 0.350 0.000 2.738 35 S HA 0.124 4.594 4.470 0.000 0.000 0.227 35 S C 1.342 176.031 174.600 0.147 0.000 1.311 35 S CA -0.561 57.785 58.200 0.243 0.000 1.249 35 S CB -0.248 63.033 63.200 0.136 0.000 1.030 35 S HN 0.352 nan 8.310 nan 0.000 0.512 36 R N 1.487 122.088 120.500 0.168 0.000 2.200 36 R HA -0.110 4.230 4.340 0.000 0.000 0.234 36 R C 1.052 177.434 176.300 0.136 0.000 1.127 36 R CA 1.107 57.289 56.100 0.136 0.000 0.989 36 R CB -0.640 29.744 30.300 0.140 0.000 0.869 36 R HN 0.534 nan 8.270 nan 0.000 0.459 37 R N 1.389 121.984 120.500 0.158 0.000 2.788 37 R HA 0.158 4.498 4.340 0.000 0.000 0.264 37 R C 0.046 176.467 176.300 0.202 0.000 1.267 37 R CA 0.156 56.375 56.100 0.198 0.000 1.213 37 R CB 0.039 30.457 30.300 0.197 0.000 1.256 37 R HN 0.331 nan 8.270 nan 0.000 0.556 38 S N -1.597 114.132 115.700 0.048 0.000 2.788 38 S HA 0.682 5.152 4.470 0.000 0.000 0.291 38 S C -0.171 174.229 174.600 -0.333 0.000 1.061 38 S CA -0.653 57.425 58.200 -0.204 0.000 0.923 38 S CB 1.405 64.500 63.200 -0.176 0.000 1.339 38 S HN 0.077 nan 8.310 nan 0.000 0.591 39 T N 0.577 114.882 114.554 -0.414 0.000 2.896 39 T HA 0.561 4.911 4.350 0.000 0.000 0.297 39 T C -0.818 173.787 174.700 -0.158 0.000 1.108 39 T CA -0.611 61.313 62.100 -0.293 0.000 1.004 39 T CB 1.105 69.708 68.868 -0.441 0.000 1.159 39 T HN 0.567 nan 8.240 nan 0.000 0.499 40 I N 2.367 122.895 120.570 -0.070 0.000 2.395 40 I HA 0.259 4.429 4.170 0.000 0.000 0.282 40 I C 0.030 176.117 176.117 -0.050 0.000 1.107 40 I CA -0.630 60.641 61.300 -0.048 0.000 1.210 40 I CB 0.419 38.419 38.000 -0.000 0.000 1.456 40 I HN 0.279 nan 8.210 nan 0.000 0.504 41 V N 6.537 126.408 119.914 -0.073 0.000 2.999 41 V HA 0.061 4.181 4.120 0.000 0.000 0.307 41 V C -1.636 174.433 176.094 -0.042 0.000 1.084 41 V CA -0.960 61.305 62.300 -0.057 0.000 1.155 41 V CB 0.006 31.790 31.823 -0.064 0.000 0.975 41 V HN 0.455 nan 8.190 nan 0.000 0.490 42 P HA -0.022 nan 4.420 nan 0.000 0.273 42 P C 0.807 178.092 177.300 -0.026 0.000 1.248 42 P CA 0.532 63.616 63.100 -0.027 0.000 0.817 42 P CB 0.233 31.921 31.700 -0.020 0.000 0.995 43 E N -1.940 118.247 120.200 -0.022 0.000 4.174 43 E HA -0.286 4.064 4.350 0.000 0.000 0.374 43 E C 0.812 177.409 176.600 -0.005 0.000 0.582 43 E CA 0.936 57.328 56.400 -0.013 0.000 1.359 43 E CB -1.506 28.187 29.700 -0.011 0.000 1.820 43 E HN 0.151 nan 8.360 nan 0.000 0.388 44 M N 1.342 120.930 119.600 -0.019 0.000 2.419 44 M HA 0.107 4.587 4.480 0.000 0.000 0.264 44 M C 0.857 177.138 176.300 -0.031 0.000 1.082 44 M CA 1.226 56.522 55.300 -0.008 0.000 1.119 44 M CB -0.197 32.377 32.600 -0.043 0.000 1.398 44 M HN 0.316 nan 8.290 nan 0.000 0.453 45 V N -0.109 119.760 119.914 -0.075 0.000 2.839 45 V HA 0.205 4.325 4.120 0.000 0.000 0.296 45 V C 1.292 177.294 176.094 -0.153 0.000 1.239 45 V CA 0.517 62.736 62.300 -0.134 0.000 1.349 45 V CB -1.296 30.473 31.823 -0.091 0.000 0.852 45 V HN 0.794 nan 8.190 nan 0.000 0.504 46 G N 2.837 111.469 108.800 -0.281 0.000 2.420 46 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 46 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 46 G C 0.229 175.025 174.900 -0.174 0.000 1.117 46 G CA 0.389 45.363 45.100 -0.210 0.000 0.657 46 G HN 1.259 nan 8.290 nan 0.000 0.512 47 H N 3.255 122.241 119.070 -0.140 0.000 3.017 47 H HA 0.431 4.987 4.556 0.000 0.000 0.276 47 H C 0.980 176.238 175.328 -0.116 0.000 1.062 47 H CA 1.105 57.099 56.048 -0.089 0.000 1.486 47 H CB 0.336 30.051 29.762 -0.077 0.000 1.507 47 H HN 0.595 nan 8.280 nan 0.000 0.508 48 T N 2.477 117.101 114.554 0.117 0.000 2.910 48 T HA 0.538 4.888 4.350 0.000 0.000 0.293 48 T C 0.707 175.427 174.700 0.032 0.000 1.015 48 T CA -0.772 61.367 62.100 0.065 0.000 1.094 48 T CB 0.991 69.942 68.868 0.138 0.000 0.968 48 T HN 0.360 nan 8.240 nan 0.000 0.521 49 I N 1.342 121.905 120.570 -0.012 0.000 2.569 49 I HA 0.516 4.686 4.170 0.000 0.000 0.296 49 I C 0.288 176.388 176.117 -0.028 0.000 1.028 49 I CA -1.616 59.664 61.300 -0.034 0.000 1.082 49 I CB 2.050 40.021 38.000 -0.048 0.000 1.264 49 I HN 0.852 nan 8.210 nan 0.000 0.429 50 A N 6.374 129.157 122.820 -0.062 0.000 3.015 50 A HA 0.496 4.816 4.320 0.000 0.000 0.293 50 A C -0.068 177.498 177.584 -0.030 0.000 1.572 50 A CA -0.358 51.645 52.037 -0.057 0.000 1.274 50 A CB -0.697 18.195 19.000 -0.180 0.000 1.156 50 A HN 0.446 nan 8.150 nan 0.000 0.562 51 V N 1.288 121.213 119.914 0.019 0.000 2.715 51 V HA -0.000 4.120 4.120 0.000 0.000 0.299 51 V C 0.073 176.214 176.094 0.077 0.000 1.054 51 V CA -0.144 62.180 62.300 0.041 0.000 1.077 51 V CB 0.302 32.161 31.823 0.061 0.000 0.972 51 V HN 0.638 nan 8.190 nan 0.000 0.484 52 Y N 4.847 125.078 120.300 -0.116 0.000 2.477 52 Y HA 0.261 4.811 4.550 0.000 0.000 0.349 52 Y C 1.277 177.152 175.900 -0.041 0.000 0.977 52 Y CA -1.440 56.566 58.100 -0.158 0.000 1.214 52 Y CB 0.567 38.861 38.460 -0.276 0.000 1.124 52 Y HN 0.812 nan 8.280 nan 0.000 0.521 53 N N 2.471 120.978 118.700 -0.321 0.000 2.515 53 N HA 0.144 4.884 4.740 0.000 0.000 0.191 53 N C 1.319 176.643 175.510 -0.310 0.000 1.182 53 N CA 0.753 53.667 53.050 -0.227 0.000 0.879 53 N CB 0.277 38.656 38.487 -0.179 0.000 0.984 53 N HN 0.841 nan 8.380 nan 0.000 0.453 54 G N -0.277 108.148 108.800 -0.625 0.000 2.284 54 G HA2 -0.339 3.621 3.960 0.000 0.000 0.216 54 G HA3 -0.339 3.621 3.960 0.000 0.000 0.216 54 G C 0.824 175.331 174.900 -0.655 0.000 1.009 54 G CA 0.332 45.189 45.100 -0.404 0.000 0.625 54 G HN 0.490 nan 8.290 nan 0.000 0.501 55 K N 0.418 120.353 120.400 -0.775 0.000 2.273 55 K HA 0.315 4.635 4.320 0.000 0.000 0.206 55 K C 1.176 177.452 176.600 -0.540 0.000 1.072 55 K CA 1.195 57.206 56.287 -0.460 0.000 0.953 55 K CB 0.134 32.498 32.500 -0.227 0.000 1.043 55 K HN 0.648 nan 8.250 nan 0.000 0.477 56 Q N -0.974 118.448 119.800 -0.631 0.000 2.831 56 Q HA 0.276 4.616 4.340 0.000 0.000 0.322 56 Q C -1.180 174.609 176.000 -0.351 0.000 0.923 56 Q CA -1.047 54.527 55.803 -0.382 0.000 0.767 56 Q CB 0.969 29.613 28.738 -0.156 0.000 1.469 56 Q HN 0.078 nan 8.270 nan 0.000 0.496 57 H N 0.905 120.000 119.070 0.042 0.000 2.668 57 H HA 0.336 4.892 4.556 0.000 0.000 0.303 57 H C -0.251 175.059 175.328 -0.030 0.000 1.074 57 H CA -0.288 55.750 56.048 -0.016 0.000 1.406 57 H CB 1.284 31.014 29.762 -0.053 0.000 1.442 57 H HN 0.474 nan 8.280 nan 0.000 0.482 58 V N 2.345 122.301 119.914 0.071 0.000 2.333 58 V HA 0.285 4.405 4.120 0.000 0.000 0.274 58 V C -2.268 173.853 176.094 0.045 0.000 1.028 58 V CA -2.361 59.964 62.300 0.042 0.000 0.851 58 V CB 1.466 33.304 31.823 0.025 0.000 1.000 58 V HN 0.516 nan 8.190 nan 0.000 0.456 59 P HA 0.055 nan 4.420 nan 0.000 0.252 59 P C -0.098 177.227 177.300 0.042 0.000 1.694 59 P CA 0.438 63.560 63.100 0.037 0.000 1.163 59 P CB 0.814 32.533 31.700 0.033 0.000 1.934 60 V N 5.606 125.538 119.914 0.031 0.000 2.408 60 V HA 0.167 4.287 4.120 0.000 0.000 0.267 60 V C -0.316 175.778 176.094 -0.001 0.000 1.047 60 V CA -0.803 61.502 62.300 0.007 0.000 0.937 60 V CB -0.096 31.715 31.823 -0.020 0.000 0.999 60 V HN 0.245 nan 8.190 nan 0.000 0.472 61 Y N 6.534 126.761 120.300 -0.122 0.000 2.357 61 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 61 Y C -0.041 175.740 175.900 -0.199 0.000 1.260 61 Y CA -0.425 57.602 58.100 -0.122 0.000 1.425 61 Y CB 1.242 39.646 38.460 -0.094 0.000 1.326 61 Y HN 0.690 nan 8.280 nan 0.000 0.580 62 I N 3.668 123.694 120.570 -0.907 0.000 2.509 62 I HA 0.461 4.631 4.170 0.000 0.000 0.293 62 I C -0.638 175.004 176.117 -0.793 0.000 1.020 62 I CA 0.052 60.937 61.300 -0.691 0.000 1.088 62 I CB 1.767 39.514 38.000 -0.421 0.000 1.267 62 I HN 0.708 nan 8.210 nan 0.000 0.430 63 T N 4.243 118.551 114.554 -0.411 0.000 2.865 63 T HA 0.379 4.729 4.350 0.000 0.000 0.294 63 T C 0.720 175.359 174.700 -0.101 0.000 1.119 63 T CA 0.072 62.040 62.100 -0.221 0.000 1.007 63 T CB 1.000 69.825 68.868 -0.071 0.000 1.225 63 T HN 0.749 nan 8.240 nan 0.000 0.515 64 E N 2.432 122.605 120.200 -0.045 0.000 2.017 64 E HA -0.295 4.055 4.350 0.000 0.000 0.220 64 E C 1.514 178.130 176.600 0.028 0.000 1.032 64 E CA 1.974 58.368 56.400 -0.009 0.000 0.888 64 E CB -0.834 28.869 29.700 0.005 0.000 0.801 64 E HN 0.731 nan 8.360 nan 0.000 0.503 65 N N 2.520 121.251 118.700 0.051 0.000 2.217 65 N HA -0.280 4.460 4.740 0.000 0.000 0.195 65 N C 1.531 177.148 175.510 0.177 0.000 0.950 65 N CA 2.336 55.445 53.050 0.098 0.000 0.910 65 N CB -1.339 37.208 38.487 0.100 0.000 1.073 65 N HN 0.528 nan 8.380 nan 0.000 0.663 66 M N 0.642 120.367 119.600 0.208 0.000 2.429 66 M HA 0.300 4.780 4.480 0.000 0.000 0.334 66 M C 0.574 177.031 176.300 0.262 0.000 1.560 66 M CA -0.143 55.404 55.300 0.412 0.000 1.291 66 M CB 0.690 33.493 32.600 0.337 0.000 1.754 66 M HN 0.081 nan 8.290 nan 0.000 0.456 67 V N 1.683 121.725 119.914 0.213 0.000 4.213 67 V HA 0.408 4.528 4.120 0.000 0.000 0.179 67 V C 1.916 177.996 176.094 -0.023 0.000 1.148 67 V CA 0.806 63.134 62.300 0.047 0.000 1.346 67 V CB -1.030 30.790 31.823 -0.006 0.000 1.703 67 V HN 0.718 nan 8.190 nan 0.000 0.525 68 G N 0.871 109.575 108.800 -0.160 0.000 2.517 68 G HA2 -0.160 3.800 3.960 0.000 0.000 0.222 68 G HA3 -0.160 3.800 3.960 0.000 0.000 0.222 68 G C 0.770 175.603 174.900 -0.111 0.000 1.109 68 G CA 1.173 46.181 45.100 -0.154 0.000 0.746 68 G HN 0.732 nan 8.290 nan 0.000 0.576 69 H N 0.431 119.555 119.070 0.090 0.000 2.895 69 H HA 0.192 4.748 4.556 0.000 0.000 0.371 69 H C 0.469 175.871 175.328 0.124 0.000 1.219 69 H CA 0.290 56.394 56.048 0.094 0.000 1.431 69 H CB 0.574 30.413 29.762 0.128 0.000 1.414 69 H HN 0.116 nan 8.280 nan 0.000 0.617 70 K N 1.103 121.646 120.400 0.238 0.000 2.416 70 K HA 0.275 4.595 4.320 0.000 0.000 0.244 70 K C 1.685 178.439 176.600 0.256 0.000 1.044 70 K CA -0.945 55.452 56.287 0.182 0.000 0.972 70 K CB 0.735 33.331 32.500 0.161 0.000 1.286 70 K HN 0.377 nan 8.250 nan 0.000 0.500 71 L N 0.551 121.881 121.223 0.178 0.000 2.209 71 L HA 0.002 4.342 4.340 0.000 0.000 0.207 71 L C 2.022 179.008 176.870 0.193 0.000 1.094 71 L CA 1.346 56.305 54.840 0.197 0.000 0.790 71 L CB -0.431 41.685 42.059 0.095 0.000 0.932 71 L HN 0.868 nan 8.230 nan 0.000 0.447 72 G N -0.872 108.012 108.800 0.139 0.000 2.534 72 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 72 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 72 G C 1.175 176.109 174.900 0.056 0.000 1.128 72 G CA 0.013 45.175 45.100 0.104 0.000 0.784 72 G HN 0.360 nan 8.290 nan 0.000 0.542 73 E N -0.654 119.557 120.200 0.019 0.000 2.296 73 E HA 0.232 4.582 4.350 0.000 0.000 0.196 73 E C -0.099 176.235 176.600 -0.443 0.000 1.143 73 E CA -0.344 55.949 56.400 -0.179 0.000 1.145 73 E CB -0.079 29.490 29.700 -0.217 0.000 1.215 73 E HN 0.377 nan 8.360 nan 0.000 0.447 74 F N -0.847 119.107 119.950 0.007 0.000 3.031 74 F HA 0.331 4.858 4.527 0.000 0.000 0.365 74 F C -0.038 175.761 175.800 -0.002 0.000 1.128 74 F CA -0.298 57.700 58.000 -0.004 0.000 1.068 74 F CB 1.298 40.298 39.000 -0.000 0.000 1.280 74 F HN 0.045 nan 8.300 nan 0.000 0.529 75 A N 2.293 125.191 122.820 0.130 0.000 2.646 75 A HA 0.613 4.933 4.320 0.000 0.000 0.312 75 A C -2.454 175.144 177.584 0.023 0.000 1.245 75 A CA -1.341 50.739 52.037 0.073 0.000 0.755 75 A CB -0.070 18.965 19.000 0.058 0.000 1.132 75 A HN -0.063 nan 8.150 nan 0.000 0.458 76 P HA 0.027 nan 4.420 nan 0.000 0.269 76 P C 0.569 177.858 177.300 -0.018 0.000 1.205 76 P CA 0.598 63.694 63.100 -0.006 0.000 0.780 76 P CB 0.623 32.322 31.700 -0.003 0.000 0.858 77 T N -1.603 112.940 114.554 -0.020 0.000 3.003 77 T HA 0.248 4.598 4.350 0.000 0.000 0.261 77 T C 0.778 175.464 174.700 -0.023 0.000 1.003 77 T CA -0.242 61.840 62.100 -0.029 0.000 0.917 77 T CB 0.419 69.275 68.868 -0.021 0.000 1.084 77 T HN 0.363 nan 8.240 nan 0.000 0.522 78 R N 0.576 121.070 120.500 -0.011 0.000 2.888 78 R HA 0.729 5.069 4.340 0.000 0.000 0.264 78 R C -1.152 175.157 176.300 0.015 0.000 1.045 78 R CA -0.788 55.313 56.100 0.001 0.000 0.962 78 R CB 1.662 31.964 30.300 0.004 0.000 1.210 78 R HN 0.025 nan 8.270 nan 0.000 0.479 79 T N 0.618 115.196 114.554 0.040 0.000 2.887 79 T HA 0.270 4.620 4.350 0.000 0.000 0.288 79 T C -1.060 173.737 174.700 0.162 0.000 1.021 79 T CA -0.509 61.636 62.100 0.074 0.000 1.000 79 T CB 0.799 69.705 68.868 0.063 0.000 1.034 79 T HN 0.718 nan 8.240 nan 0.000 0.467 80 Y N 2.021 122.315 120.300 -0.010 0.000 3.233 80 Y HA -0.251 4.299 4.550 0.000 0.000 0.201 80 Y C 0.160 176.055 175.900 -0.008 0.000 1.486 80 Y CA -0.376 57.719 58.100 -0.008 0.000 1.326 80 Y CB -1.288 37.168 38.460 -0.007 0.000 1.460 80 Y HN 0.613 nan 8.280 nan 0.000 0.512 81 R N 1.013 121.427 120.500 -0.144 0.000 2.896 81 R HA 0.746 5.086 4.340 0.000 0.000 0.283 81 R C 1.065 177.181 176.300 -0.306 0.000 1.201 81 R CA 0.442 56.432 56.100 -0.183 0.000 1.178 81 R CB -0.037 30.205 30.300 -0.096 0.000 1.152 81 R HN 0.791 nan 8.270 nan 0.000 0.590 82 G N 0.000 108.672 108.800 -0.213 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925