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 3f1g_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 0.000 4 S C 0.000 174.594 174.600 -0.010 0.000 0.000 4 S CA 0.000 58.193 58.200 -0.012 0.000 0.000 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.000 5 L N 1.586 122.790 121.223 -0.032 0.000 0.584 5 L HA -0.146 4.194 4.340 -0.000 0.000 0.356 5 L C 0.090 176.964 176.870 0.008 0.000 0.992 5 L CA 1.734 56.561 54.840 -0.023 0.000 1.223 5 L CB 0.065 42.120 42.059 -0.006 0.000 0.009 5 L HN 0.596 nan 8.230 nan 0.000 0.091 6 K N 0.841 121.251 120.400 0.016 0.000 2.954 6 K HA 0.117 4.437 4.320 -0.000 0.000 0.181 6 K C -0.059 176.554 176.600 0.021 0.000 2.022 6 K CA 0.255 56.553 56.287 0.018 0.000 1.440 6 K CB 0.248 32.752 32.500 0.006 0.000 2.298 6 K HN 0.360 nan 8.250 nan 0.000 0.597 7 K N 2.166 122.577 120.400 0.018 0.000 2.266 7 K HA 0.555 4.875 4.320 -0.000 0.000 0.274 7 K C -0.258 176.361 176.600 0.032 0.000 1.090 7 K CA 0.896 57.194 56.287 0.020 0.000 0.925 7 K CB 0.909 33.416 32.500 0.011 0.000 1.225 7 K HN 0.597 nan 8.250 nan 0.000 0.458 8 G N 1.754 110.578 108.800 0.040 0.000 2.884 8 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.261 8 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.261 8 G C -0.118 174.841 174.900 0.098 0.000 1.025 8 G CA -0.421 44.712 45.100 0.055 0.000 1.228 8 G HN 0.617 nan 8.290 nan 0.000 0.558 9 V N 1.731 121.699 119.914 0.090 0.000 2.450 9 V HA 0.460 4.580 4.120 -0.000 0.000 0.264 9 V C 1.177 177.364 176.094 0.154 0.000 0.996 9 V CA -0.414 61.968 62.300 0.136 0.000 1.138 9 V CB -1.275 30.583 31.823 0.058 0.000 1.051 9 V HN 1.575 nan 8.190 nan 0.000 0.470 10 F N 4.045 123.993 119.950 -0.004 0.000 2.628 10 F HA 0.604 5.131 4.527 -0.000 0.000 0.346 10 F C 0.054 175.849 175.800 -0.008 0.000 1.188 10 F CA -0.433 57.564 58.000 -0.004 0.000 1.376 10 F CB 0.296 39.298 39.000 0.003 0.000 1.104 10 F HN 0.628 nan 8.300 nan 0.000 0.616 11 V N 1.625 121.416 119.914 -0.204 0.000 2.885 11 V HA 0.138 4.258 4.120 -0.000 0.000 0.254 11 V C -1.706 174.293 176.094 -0.159 0.000 1.772 11 V CA -1.034 61.083 62.300 -0.305 0.000 0.915 11 V CB 1.551 33.220 31.823 -0.256 0.000 1.342 11 V HN 0.982 nan 8.190 nan 0.000 0.459 12 D N 4.664 124.944 120.400 -0.201 0.000 2.351 12 D HA 0.214 4.854 4.640 -0.000 0.000 0.251 12 D C 0.841 176.941 176.300 -0.334 0.000 1.137 12 D CA 0.527 54.373 54.000 -0.257 0.000 0.879 12 D CB 1.711 42.280 40.800 -0.385 0.000 1.181 12 D HN 0.806 nan 8.370 nan 0.000 0.448 13 D N 2.435 122.709 120.400 -0.210 0.000 2.103 13 D HA -0.292 4.348 4.640 -0.000 0.000 0.190 13 D C 1.525 177.743 176.300 -0.137 0.000 0.997 13 D CA 1.562 55.490 54.000 -0.121 0.000 0.833 13 D CB -0.785 40.004 40.800 -0.019 0.000 0.961 13 D HN 0.704 nan 8.370 nan 0.000 0.447 14 H N 0.422 119.493 119.070 0.001 0.000 2.518 14 H HA -0.053 4.503 4.556 -0.000 0.000 0.294 14 H C 2.214 177.539 175.328 -0.005 0.000 1.083 14 H CA 0.599 56.645 56.048 -0.002 0.000 1.264 14 H CB -0.322 29.441 29.762 0.002 0.000 1.370 14 H HN 0.202 nan 8.280 nan 0.000 0.560 15 L N 0.839 121.915 121.223 -0.246 0.000 2.013 15 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 15 L C 2.318 179.127 176.870 -0.102 0.000 1.081 15 L CA 0.924 55.687 54.840 -0.129 0.000 0.751 15 L CB -0.574 41.370 42.059 -0.191 0.000 0.901 15 L HN 0.202 nan 8.230 nan 0.000 0.440 16 L N 0.910 122.063 121.223 -0.118 0.000 1.978 16 L HA -0.289 4.051 4.340 -0.000 0.000 0.218 16 L C 2.682 179.517 176.870 -0.058 0.000 1.075 16 L CA 2.337 57.125 54.840 -0.086 0.000 0.767 16 L CB -1.290 40.724 42.059 -0.076 0.000 0.890 16 L HN 0.451 nan 8.230 nan 0.000 0.434 17 E N 0.391 120.566 120.200 -0.041 0.000 2.095 17 E HA -0.403 3.947 4.350 -0.000 0.000 0.212 17 E C 2.228 178.820 176.600 -0.013 0.000 1.044 17 E CA 2.347 58.737 56.400 -0.016 0.000 0.857 17 E CB -0.171 29.531 29.700 0.003 0.000 0.764 17 E HN 0.292 nan 8.360 nan 0.000 0.462 18 K N 0.389 120.783 120.400 -0.009 0.000 2.148 18 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 18 K C 1.908 178.482 176.600 -0.044 0.000 1.050 18 K CA 1.222 57.504 56.287 -0.009 0.000 0.942 18 K CB -0.406 32.103 32.500 0.015 0.000 0.724 18 K HN 0.186 nan 8.250 nan 0.000 0.446 19 V N 0.542 120.404 119.914 -0.087 0.000 3.541 19 V HA 0.078 4.197 4.120 -0.000 0.000 0.267 19 V C 1.537 177.583 176.094 -0.079 0.000 1.213 19 V CA 0.612 62.813 62.300 -0.166 0.000 1.149 19 V CB -0.168 31.487 31.823 -0.280 0.000 0.822 19 V HN 0.300 nan 8.190 nan 0.000 0.462 20 L N 0.252 121.453 121.223 -0.037 0.000 2.209 20 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 20 L C 2.542 179.419 176.870 0.010 0.000 1.094 20 L CA 1.423 56.260 54.840 -0.006 0.000 0.790 20 L CB -0.405 41.648 42.059 -0.010 0.000 0.932 20 L HN 0.492 nan 8.230 nan 0.000 0.447 21 E N 0.038 120.242 120.200 0.006 0.000 2.347 21 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 21 E C 1.990 178.608 176.600 0.030 0.000 1.008 21 E CA 0.586 56.995 56.400 0.015 0.000 0.852 21 E CB 0.038 29.744 29.700 0.010 0.000 0.783 21 E HN 0.361 nan 8.360 nan 0.000 0.505 22 L N 1.461 122.709 121.223 0.042 0.000 2.131 22 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 22 L C 1.770 178.706 176.870 0.111 0.000 1.087 22 L CA 1.046 55.943 54.840 0.094 0.000 0.767 22 L CB -1.127 41.023 42.059 0.151 0.000 0.917 22 L HN 0.190 nan 8.230 nan 0.000 0.441 23 N N 0.457 119.216 118.700 0.098 0.000 2.289 23 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 23 N C 1.730 177.267 175.510 0.045 0.000 1.016 23 N CA 1.161 54.258 53.050 0.079 0.000 0.872 23 N CB 0.005 38.528 38.487 0.060 0.000 0.973 23 N HN 0.283 nan 8.380 nan 0.000 0.433 24 A N 1.180 124.022 122.820 0.036 0.000 1.836 24 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 24 A C 1.819 179.417 177.584 0.023 0.000 1.243 24 A CA 1.217 53.269 52.037 0.024 0.000 0.620 24 A CB -0.519 18.493 19.000 0.019 0.000 0.889 24 A HN 0.184 nan 8.150 nan 0.000 0.463 25 K N -0.303 120.111 120.400 0.023 0.000 2.437 25 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 25 K C 0.430 177.043 176.600 0.022 0.000 1.024 25 K CA 0.517 56.816 56.287 0.019 0.000 1.148 25 K CB -0.708 31.801 32.500 0.016 0.000 0.860 25 K HN 0.845 nan 8.250 nan 0.000 0.515 26 G N 2.501 111.320 108.800 0.032 0.000 2.222 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.234 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.234 26 G C -0.163 174.754 174.900 0.029 0.000 0.698 26 G CA 0.551 45.671 45.100 0.033 0.000 1.094 26 G HN 0.468 nan 8.290 nan 0.000 0.316 27 E N 1.091 121.319 120.200 0.047 0.000 2.275 27 E HA 0.293 4.643 4.350 -0.000 0.000 0.239 27 E C 2.104 178.728 176.600 0.039 0.000 0.897 27 E CA 1.189 57.613 56.400 0.039 0.000 1.044 27 E CB 0.141 29.866 29.700 0.042 0.000 1.416 27 E HN 0.661 nan 8.360 nan 0.000 0.513 28 K N -0.770 119.668 120.400 0.063 0.000 4.564 28 K HA 0.435 4.755 4.320 -0.000 0.000 0.234 28 K C 0.725 177.396 176.600 0.118 0.000 1.062 28 K CA -0.166 56.158 56.287 0.062 0.000 1.948 28 K CB 0.384 32.916 32.500 0.053 0.000 2.935 28 K HN -0.033 nan 8.250 nan 0.000 0.681 29 R N -0.231 120.369 120.500 0.166 0.000 2.073 29 R HA 0.173 4.513 4.340 -0.000 0.000 0.091 29 R C 0.092 176.515 176.300 0.205 0.000 0.842 29 R CA -0.219 56.079 56.100 0.330 0.000 2.683 29 R CB -1.227 29.230 30.300 0.262 0.000 1.313 29 R HN 0.339 nan 8.270 nan 0.000 0.513 30 L N 2.333 123.622 121.223 0.110 0.000 2.483 30 L HA 0.534 4.874 4.340 -0.000 0.000 0.276 30 L C -0.479 176.407 176.870 0.028 0.000 1.213 30 L CA 0.003 54.879 54.840 0.060 0.000 0.843 30 L CB 0.624 42.706 42.059 0.038 0.000 1.107 30 L HN 0.312 nan 8.230 nan 0.000 0.487 31 I N 3.369 123.938 120.570 -0.002 0.000 2.763 31 I HA 0.160 4.330 4.170 -0.000 0.000 0.279 31 I C -1.248 174.832 176.117 -0.063 0.000 1.495 31 I CA -0.627 60.661 61.300 -0.020 0.000 1.125 31 I CB 1.058 39.048 38.000 -0.017 0.000 1.467 31 I HN 0.579 nan 8.210 nan 0.000 0.423 32 K N 5.318 125.649 120.400 -0.115 0.000 2.361 32 K HA 0.160 4.480 4.320 -0.000 0.000 0.283 32 K C 0.311 176.880 176.600 -0.051 0.000 1.078 32 K CA 0.066 56.156 56.287 -0.328 0.000 1.041 32 K CB 0.058 32.385 32.500 -0.289 0.000 0.932 32 K HN 0.696 nan 8.250 nan 0.000 0.462 33 T N 0.995 115.515 114.554 -0.056 0.000 2.923 33 T HA 0.401 4.751 4.350 -0.000 0.000 0.281 33 T C -0.121 174.761 174.700 0.303 0.000 0.995 33 T CA -0.579 61.647 62.100 0.210 0.000 0.985 33 T CB 0.695 69.646 68.868 0.139 0.000 1.114 33 T HN 0.743 nan 8.240 nan 0.000 0.548 34 W N 0.892 122.316 121.300 0.207 0.000 1.780 34 W HA 0.196 4.856 4.660 -0.000 0.000 0.256 34 W C 0.727 177.371 176.519 0.208 0.000 0.844 34 W CA -0.265 57.204 57.345 0.207 0.000 1.227 34 W CB 0.257 29.778 29.460 0.102 0.000 1.006 34 W HN 0.793 nan 8.180 nan 0.000 0.493 35 S N 0.335 116.242 115.700 0.346 0.000 2.738 35 S HA 0.122 4.592 4.470 -0.000 0.000 0.227 35 S C 1.310 175.988 174.600 0.130 0.000 1.311 35 S CA -0.592 57.743 58.200 0.225 0.000 1.249 35 S CB -0.239 63.036 63.200 0.124 0.000 1.030 35 S HN 0.346 nan 8.310 nan 0.000 0.512 36 R N 1.944 122.529 120.500 0.142 0.000 2.200 36 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 36 R C 1.862 178.227 176.300 0.109 0.000 1.127 36 R CA 1.539 57.703 56.100 0.107 0.000 0.989 36 R CB -0.713 29.645 30.300 0.096 0.000 0.869 36 R HN 0.619 nan 8.270 nan 0.000 0.459 37 R N 1.715 122.300 120.500 0.140 0.000 2.075 37 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 37 R C 1.191 177.536 176.300 0.075 0.000 1.126 37 R CA 1.037 57.260 56.100 0.205 0.000 0.963 37 R CB -0.595 29.869 30.300 0.273 0.000 0.858 37 R HN 0.276 nan 8.270 nan 0.000 0.435 38 S N 0.493 116.134 115.700 -0.098 0.000 2.587 38 S HA 0.079 4.549 4.470 -0.000 0.000 0.260 38 S C 0.045 174.381 174.600 -0.440 0.000 1.353 38 S CA -0.483 57.460 58.200 -0.428 0.000 0.995 38 S CB 0.916 63.963 63.200 -0.255 0.000 0.912 38 S HN 0.235 nan 8.310 nan 0.000 0.568 39 T N 1.680 115.893 114.554 -0.567 0.000 2.909 39 T HA 0.408 4.758 4.350 -0.000 0.000 0.286 39 T C 0.421 175.020 174.700 -0.168 0.000 1.002 39 T CA -0.552 61.358 62.100 -0.317 0.000 1.074 39 T CB 0.280 68.962 68.868 -0.310 0.000 0.984 39 T HN 0.548 nan 8.240 nan 0.000 0.495 40 I N 2.471 122.993 120.570 -0.081 0.000 2.710 40 I HA 0.067 4.237 4.170 -0.000 0.000 0.286 40 I C 0.079 176.150 176.117 -0.077 0.000 1.181 40 I CA -0.160 61.098 61.300 -0.070 0.000 1.430 40 I CB 0.249 38.224 38.000 -0.042 0.000 1.367 40 I HN 0.237 nan 8.210 nan 0.000 0.577 41 V N 7.817 127.685 119.914 -0.076 0.000 2.472 41 V HA 0.184 4.304 4.120 -0.000 0.000 0.290 41 V C -1.539 174.528 176.094 -0.045 0.000 1.037 41 V CA -1.301 60.962 62.300 -0.063 0.000 0.908 41 V CB 1.276 33.061 31.823 -0.064 0.000 0.985 41 V HN 0.616 nan 8.190 nan 0.000 0.454 42 P HA -0.128 nan 4.420 nan 0.000 0.219 42 P C 1.253 178.542 177.300 -0.018 0.000 1.146 42 P CA 0.915 63.998 63.100 -0.028 0.000 0.808 42 P CB 0.482 32.168 31.700 -0.023 0.000 0.779 43 E N -1.861 118.332 120.200 -0.011 0.000 2.385 43 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 43 E C 1.278 177.902 176.600 0.041 0.000 1.013 43 E CA 0.536 56.941 56.400 0.007 0.000 0.866 43 E CB -0.424 29.279 29.700 0.005 0.000 0.832 43 E HN -0.021 nan 8.360 nan 0.000 0.500 44 M N 0.329 119.951 119.600 0.036 0.000 2.505 44 M HA 0.112 4.592 4.480 -0.000 0.000 0.230 44 M C -0.107 176.268 176.300 0.125 0.000 1.153 44 M CA -0.323 55.049 55.300 0.120 0.000 0.997 44 M CB -0.202 32.405 32.600 0.011 0.000 1.606 44 M HN -0.075 nan 8.290 nan 0.000 0.481 45 V N -1.383 118.536 119.914 0.009 0.000 3.178 45 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 45 V C 1.367 177.393 176.094 -0.114 0.000 1.107 45 V CA -0.060 62.192 62.300 -0.080 0.000 1.195 45 V CB -0.712 31.065 31.823 -0.076 0.000 0.993 45 V HN 0.749 nan 8.190 nan 0.000 0.493 46 G N 0.947 109.640 108.800 -0.179 0.000 2.176 46 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 46 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 46 G C -0.036 174.852 174.900 -0.020 0.000 1.024 46 G CA 0.537 45.619 45.100 -0.030 0.000 0.755 46 G HN 1.265 nan 8.290 nan 0.000 0.507 47 H N -0.420 118.645 119.070 -0.007 0.000 2.600 47 H HA 0.527 5.083 4.556 -0.000 0.000 0.357 47 H C -0.438 174.947 175.328 0.094 0.000 1.106 47 H CA -0.154 55.931 56.048 0.062 0.000 1.193 47 H CB 1.917 31.669 29.762 -0.016 0.000 1.594 47 H HN 0.075 nan 8.280 nan 0.000 0.526 48 T N 5.379 120.133 114.554 0.334 0.000 2.910 48 T HA 0.330 4.680 4.350 -0.000 0.000 0.323 48 T C 0.320 175.093 174.700 0.122 0.000 1.091 48 T CA -0.502 61.739 62.100 0.236 0.000 0.960 48 T CB -0.665 68.327 68.868 0.206 0.000 1.024 48 T HN 0.245 nan 8.240 nan 0.000 0.509 49 I N 2.545 123.156 120.570 0.069 0.000 2.339 49 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 49 I C 0.525 176.657 176.117 0.025 0.000 0.994 49 I CA -1.056 60.258 61.300 0.024 0.000 1.191 49 I CB 1.245 39.243 38.000 -0.003 0.000 1.343 49 I HN 0.514 nan 8.210 nan 0.000 0.458 50 A N 6.582 129.399 122.820 -0.005 0.000 2.437 50 A HA 0.548 4.868 4.320 -0.000 0.000 0.303 50 A C -0.003 177.622 177.584 0.068 0.000 1.324 50 A CA -0.367 51.675 52.037 0.009 0.000 0.983 50 A CB -0.296 18.669 19.000 -0.059 0.000 1.142 50 A HN 0.528 nan 8.150 nan 0.000 0.541 51 V N 3.786 123.768 119.914 0.114 0.000 2.498 51 V HA 0.083 4.203 4.120 -0.000 0.000 0.279 51 V C 0.014 176.169 176.094 0.103 0.000 1.048 51 V CA -0.307 62.062 62.300 0.116 0.000 0.967 51 V CB 0.591 32.454 31.823 0.068 0.000 0.988 51 V HN 0.738 nan 8.190 nan 0.000 0.473 52 Y N 5.379 125.571 120.300 -0.180 0.000 2.359 52 Y HA 0.201 4.751 4.550 -0.000 0.000 0.330 52 Y C 1.399 177.143 175.900 -0.260 0.000 1.143 52 Y CA -0.450 57.345 58.100 -0.508 0.000 1.318 52 Y CB 0.797 38.667 38.460 -0.983 0.000 1.234 52 Y HN 0.794 nan 8.280 nan 0.000 0.522 53 N N 2.745 121.032 118.700 -0.688 0.000 2.299 53 N HA 0.272 5.012 4.740 -0.000 0.000 0.246 53 N C 0.842 176.029 175.510 -0.539 0.000 1.254 53 N CA 0.298 53.092 53.050 -0.427 0.000 0.879 53 N CB 0.921 39.247 38.487 -0.268 0.000 1.214 53 N HN 0.909 nan 8.380 nan 0.000 0.510 54 G N 1.403 109.587 108.800 -1.027 0.000 2.299 54 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.237 54 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.237 54 G C 0.902 175.388 174.900 -0.690 0.000 1.027 54 G CA 0.798 45.513 45.100 -0.642 0.000 0.619 54 G HN 0.409 nan 8.290 nan 0.000 0.513 55 K N 0.545 120.490 120.400 -0.758 0.000 2.214 55 K HA 0.402 4.722 4.320 -0.000 0.000 0.210 55 K C 1.251 177.645 176.600 -0.345 0.000 1.036 55 K CA 1.619 57.677 56.287 -0.382 0.000 0.958 55 K CB -0.024 32.338 32.500 -0.231 0.000 0.973 55 K HN 0.801 nan 8.250 nan 0.000 0.466 56 Q N -1.617 117.916 119.800 -0.445 0.000 2.814 56 Q HA 0.318 4.658 4.340 -0.000 0.000 0.322 56 Q C -1.150 174.671 176.000 -0.299 0.000 0.888 56 Q CA -1.005 54.664 55.803 -0.224 0.000 0.768 56 Q CB 0.952 29.648 28.738 -0.070 0.000 1.443 56 Q HN 0.044 nan 8.270 nan 0.000 0.497 57 H N 0.806 119.878 119.070 0.004 0.000 2.562 57 H HA 0.337 4.893 4.556 -0.000 0.000 0.314 57 H C -0.324 174.985 175.328 -0.031 0.000 1.079 57 H CA -0.218 55.809 56.048 -0.036 0.000 1.349 57 H CB 1.620 31.356 29.762 -0.044 0.000 1.432 57 H HN 0.509 nan 8.280 nan 0.000 0.479 58 V N 2.797 122.760 119.914 0.081 0.000 2.432 58 V HA 0.240 4.359 4.120 -0.000 0.000 0.271 58 V C -2.134 174.004 176.094 0.072 0.000 1.046 58 V CA -1.988 60.346 62.300 0.056 0.000 0.945 58 V CB 1.340 33.181 31.823 0.032 0.000 0.992 58 V HN 0.543 nan 8.190 nan 0.000 0.471 59 P HA 0.058 nan 4.420 nan 0.000 0.238 59 P C 0.117 177.466 177.300 0.082 0.000 1.714 59 P CA 0.259 63.399 63.100 0.067 0.000 0.908 59 P CB 0.287 32.021 31.700 0.056 0.000 1.893 60 V N 2.762 122.725 119.914 0.081 0.000 2.439 60 V HA 0.073 4.193 4.120 -0.000 0.000 0.271 60 V C -0.455 175.694 176.094 0.092 0.000 1.040 60 V CA -0.568 61.783 62.300 0.085 0.000 1.002 60 V CB -0.450 31.419 31.823 0.077 0.000 1.000 60 V HN 0.185 nan 8.190 nan 0.000 0.477 61 Y N 6.950 127.241 120.300 -0.015 0.000 2.299 61 Y HA 0.580 5.130 4.550 -0.000 0.000 0.326 61 Y C -0.132 175.724 175.900 -0.073 0.000 1.164 61 Y CA -0.699 57.385 58.100 -0.027 0.000 1.234 61 Y CB 1.406 39.854 38.460 -0.021 0.000 1.219 61 Y HN 0.724 nan 8.280 nan 0.000 0.497 62 I N 3.875 123.867 120.570 -0.963 0.000 2.793 62 I HA 0.614 4.784 4.170 -0.000 0.000 0.313 62 I C -0.090 175.446 176.117 -0.969 0.000 0.998 62 I CA 0.072 60.907 61.300 -0.776 0.000 1.140 62 I CB 2.032 39.781 38.000 -0.418 0.000 1.327 62 I HN 0.854 nan 8.210 nan 0.000 0.491 63 T N 1.741 115.990 114.554 -0.509 0.000 2.649 63 T HA 0.234 4.584 4.350 -0.000 0.000 0.305 63 T C 0.464 175.059 174.700 -0.174 0.000 1.409 63 T CA 0.250 62.166 62.100 -0.306 0.000 1.021 63 T CB 0.529 69.282 68.868 -0.192 0.000 1.726 63 T HN 0.712 nan 8.240 nan 0.000 0.475 64 E N 0.923 121.066 120.200 -0.096 0.000 2.051 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 64 E C 1.327 177.909 176.600 -0.030 0.000 0.991 64 E CA 1.913 58.282 56.400 -0.053 0.000 0.799 64 E CB -0.441 29.244 29.700 -0.026 0.000 0.748 64 E HN 0.521 nan 8.360 nan 0.000 0.449 65 N N 1.150 119.839 118.700 -0.019 0.000 2.166 65 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 65 N C 0.572 176.135 175.510 0.090 0.000 1.019 65 N CA 1.549 54.618 53.050 0.032 0.000 0.856 65 N CB -0.303 38.203 38.487 0.033 0.000 0.993 65 N HN 0.408 nan 8.380 nan 0.000 0.426 66 M N -0.362 119.236 119.600 -0.004 0.000 2.319 66 M HA 0.345 4.825 4.480 -0.000 0.000 0.343 66 M C -0.404 175.929 176.300 0.056 0.000 1.364 66 M CA -0.102 55.215 55.300 0.027 0.000 1.292 66 M CB 1.079 33.392 32.600 -0.478 0.000 1.432 66 M HN -0.210 nan 8.290 nan 0.000 0.448 67 V N 2.224 122.254 119.914 0.193 0.000 3.359 67 V HA 0.173 4.293 4.120 -0.000 0.000 0.204 67 V C 1.998 178.069 176.094 -0.037 0.000 1.410 67 V CA 1.111 63.425 62.300 0.024 0.000 1.303 67 V CB 0.208 32.020 31.823 -0.018 0.000 1.198 67 V HN 0.923 nan 8.190 nan 0.000 0.531 68 G N 0.803 109.489 108.800 -0.191 0.000 2.535 68 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 68 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 68 G C 0.609 175.361 174.900 -0.247 0.000 1.122 68 G CA 0.470 45.416 45.100 -0.257 0.000 0.769 68 G HN 0.578 nan 8.290 nan 0.000 0.549 69 H N -0.090 119.037 119.070 0.095 0.000 2.505 69 H HA 0.360 4.916 4.556 -0.000 0.000 0.358 69 H C 0.152 175.559 175.328 0.132 0.000 1.304 69 H CA -0.369 55.772 56.048 0.156 0.000 1.393 69 H CB 0.845 30.803 29.762 0.326 0.000 1.591 69 H HN -0.068 nan 8.280 nan 0.000 0.595 70 K N 0.613 121.184 120.400 0.284 0.000 2.179 70 K HA 0.203 4.523 4.320 -0.000 0.000 0.238 70 K C 1.679 178.406 176.600 0.211 0.000 1.033 70 K CA -0.706 55.685 56.287 0.173 0.000 0.926 70 K CB 0.895 33.489 32.500 0.157 0.000 1.151 70 K HN 0.412 nan 8.250 nan 0.000 0.492 71 L N 0.378 121.675 121.223 0.123 0.000 2.102 71 L HA -0.034 4.306 4.340 -0.000 0.000 0.202 71 L C 2.163 179.123 176.870 0.150 0.000 1.076 71 L CA 1.539 56.457 54.840 0.130 0.000 0.761 71 L CB -0.741 41.356 42.059 0.064 0.000 0.921 71 L HN 0.853 nan 8.230 nan 0.000 0.444 72 G N -0.526 108.339 108.800 0.108 0.000 2.462 72 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 72 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 72 G C 1.366 176.290 174.900 0.039 0.000 1.121 72 G CA 0.245 45.387 45.100 0.069 0.000 0.758 72 G HN 0.279 nan 8.290 nan 0.000 0.559 73 E N 0.341 120.573 120.200 0.053 0.000 2.065 73 E HA -0.162 4.188 4.350 -0.000 0.000 0.201 73 E C 0.993 177.424 176.600 -0.282 0.000 1.016 73 E CA 0.929 57.264 56.400 -0.108 0.000 0.818 73 E CB -0.320 29.354 29.700 -0.043 0.000 0.749 73 E HN 0.571 nan 8.360 nan 0.000 0.453 74 F N -0.462 119.475 119.950 -0.022 0.000 2.974 74 F HA 0.364 4.891 4.527 -0.000 0.000 0.292 74 F C 0.225 176.010 175.800 -0.026 0.000 1.209 74 F CA -0.166 57.813 58.000 -0.034 0.000 1.366 74 F CB 0.698 39.673 39.000 -0.041 0.000 1.033 74 F HN -0.150 nan 8.300 nan 0.000 0.516 75 A N 1.193 124.043 122.820 0.050 0.000 2.913 75 A HA 0.344 4.664 4.320 -0.000 0.000 0.284 75 A C -2.766 174.797 177.584 -0.035 0.000 1.273 75 A CA -1.024 51.023 52.037 0.015 0.000 0.899 75 A CB -0.122 18.893 19.000 0.026 0.000 1.444 75 A HN -0.018 nan 8.150 nan 0.000 0.586 76 P HA 0.056 nan 4.420 nan 0.000 0.265 76 P C 0.934 178.194 177.300 -0.067 0.000 1.187 76 P CA 0.835 63.897 63.100 -0.063 0.000 0.766 76 P CB 0.777 32.440 31.700 -0.063 0.000 0.820 77 T N -0.512 114.005 114.554 -0.062 0.000 3.014 77 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 77 T C 0.838 175.507 174.700 -0.052 0.000 1.060 77 T CA -0.088 61.970 62.100 -0.070 0.000 1.040 77 T CB 0.186 69.019 68.868 -0.058 0.000 0.971 77 T HN 0.219 nan 8.240 nan 0.000 0.497 78 R N 2.657 123.136 120.500 -0.035 0.000 2.221 78 R HA 0.439 4.779 4.340 -0.000 0.000 0.327 78 R C -0.544 175.758 176.300 0.003 0.000 1.033 78 R CA -0.160 55.932 56.100 -0.013 0.000 0.887 78 R CB 0.714 31.011 30.300 -0.004 0.000 1.057 78 R HN 0.178 nan 8.270 nan 0.000 0.455 79 T N 3.566 118.133 114.554 0.022 0.000 2.832 79 T HA 0.144 4.494 4.350 -0.000 0.000 0.296 79 T C 0.014 174.812 174.700 0.163 0.000 0.968 79 T CA 0.284 62.415 62.100 0.053 0.000 1.107 79 T CB 0.116 69.002 68.868 0.030 0.000 0.916 79 T HN 0.674 nan 8.240 nan 0.000 0.517 80 Y N 1.870 122.152 120.300 -0.029 0.000 4.992 80 Y HA -0.157 4.393 4.550 -0.000 0.000 0.264 80 Y C -0.168 175.717 175.900 -0.024 0.000 0.936 80 Y CA -0.321 57.766 58.100 -0.023 0.000 1.932 80 Y CB -1.285 37.163 38.460 -0.021 0.000 1.368 80 Y HN 0.509 nan 8.280 nan 0.000 0.637 81 R N 0.000 120.426 120.500 -0.123 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.989 56.100 -0.184 0.000 0.921 81 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535