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 3f1e_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 1.578 122.782 121.223 -0.032 0.000 0.584 5 L HA -0.144 4.196 4.340 0.000 0.000 0.356 5 L C 0.080 176.955 176.870 0.007 0.000 0.992 5 L CA 1.730 56.556 54.840 -0.024 0.000 1.223 5 L CB 0.059 42.113 42.059 -0.008 0.000 0.009 5 L HN 0.595 nan 8.230 nan 0.000 0.091 6 K N 0.861 121.270 120.400 0.015 0.000 2.954 6 K HA 0.118 4.438 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 0.259 56.556 56.287 0.017 0.000 1.440 6 K CB 0.249 32.752 32.500 0.006 0.000 2.298 6 K HN 0.359 nan 8.250 nan 0.000 0.597 7 K N 2.168 122.578 120.400 0.017 0.000 2.266 7 K HA 0.554 4.874 4.320 0.000 0.000 0.274 7 K C -0.264 176.355 176.600 0.032 0.000 1.090 7 K CA 0.903 57.202 56.287 0.019 0.000 0.925 7 K CB 0.905 33.412 32.500 0.011 0.000 1.225 7 K HN 0.600 nan 8.250 nan 0.000 0.458 8 G N 1.757 110.581 108.800 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 -0.121 174.838 174.900 0.098 0.000 1.025 8 G CA -0.416 44.717 45.100 0.055 0.000 1.228 8 G HN 0.615 nan 8.290 nan 0.000 0.558 9 V N 1.787 121.755 119.914 0.090 0.000 2.416 9 V HA 0.469 4.589 4.120 0.000 0.000 0.260 9 V C 1.176 177.364 176.094 0.155 0.000 1.018 9 V CA -0.441 61.941 62.300 0.137 0.000 1.120 9 V CB -1.260 30.598 31.823 0.059 0.000 1.081 9 V HN 1.570 nan 8.190 nan 0.000 0.474 10 F N 4.061 124.008 119.950 -0.004 0.000 2.628 10 F HA 0.604 5.131 4.527 0.000 0.000 0.346 10 F C 0.053 175.848 175.800 -0.008 0.000 1.188 10 F CA -0.432 57.566 58.000 -0.004 0.000 1.376 10 F CB 0.293 39.295 39.000 0.003 0.000 1.104 10 F HN 0.631 nan 8.300 nan 0.000 0.616 11 V N 1.581 121.369 119.914 -0.211 0.000 2.885 11 V HA 0.139 4.259 4.120 0.000 0.000 0.254 11 V C -1.714 174.285 176.094 -0.160 0.000 1.772 11 V CA -1.035 61.081 62.300 -0.307 0.000 0.915 11 V CB 1.545 33.214 31.823 -0.256 0.000 1.342 11 V HN 0.983 nan 8.190 nan 0.000 0.459 12 D N 4.658 124.937 120.400 -0.201 0.000 2.351 12 D HA 0.218 4.858 4.640 0.000 0.000 0.251 12 D C 0.841 176.940 176.300 -0.335 0.000 1.137 12 D CA 0.528 54.373 54.000 -0.257 0.000 0.879 12 D CB 1.712 42.283 40.800 -0.381 0.000 1.181 12 D HN 0.806 nan 8.370 nan 0.000 0.448 13 D N 2.406 122.679 120.400 -0.212 0.000 2.103 13 D HA -0.291 4.349 4.640 0.000 0.000 0.190 13 D C 1.525 177.742 176.300 -0.139 0.000 0.997 13 D CA 1.556 55.483 54.000 -0.121 0.000 0.833 13 D CB -0.783 40.005 40.800 -0.020 0.000 0.961 13 D HN 0.705 nan 8.370 nan 0.000 0.447 14 H N 0.413 119.483 119.070 0.000 0.000 2.518 14 H HA -0.051 4.505 4.556 0.000 0.000 0.294 14 H C 2.210 177.535 175.328 -0.006 0.000 1.083 14 H CA 0.584 56.630 56.048 -0.003 0.000 1.264 14 H CB -0.313 29.450 29.762 0.001 0.000 1.370 14 H HN 0.200 nan 8.280 nan 0.000 0.560 15 L N 0.841 121.917 121.223 -0.246 0.000 2.013 15 L HA -0.099 4.241 4.340 0.000 0.000 0.204 15 L C 2.315 179.124 176.870 -0.101 0.000 1.081 15 L CA 0.922 55.686 54.840 -0.127 0.000 0.751 15 L CB -0.577 41.367 42.059 -0.191 0.000 0.901 15 L HN 0.202 nan 8.230 nan 0.000 0.440 16 L N 0.910 122.062 121.223 -0.118 0.000 1.956 16 L HA -0.290 4.050 4.340 0.000 0.000 0.216 16 L C 2.683 179.518 176.870 -0.058 0.000 1.073 16 L CA 2.342 57.130 54.840 -0.086 0.000 0.762 16 L CB -1.287 40.727 42.059 -0.076 0.000 0.889 16 L HN 0.451 nan 8.230 nan 0.000 0.433 17 E N 0.385 120.560 120.200 -0.041 0.000 2.095 17 E HA -0.405 3.945 4.350 0.000 0.000 0.212 17 E C 2.226 178.817 176.600 -0.014 0.000 1.044 17 E CA 2.360 58.750 56.400 -0.016 0.000 0.857 17 E CB -0.173 29.529 29.700 0.003 0.000 0.764 17 E HN 0.292 nan 8.360 nan 0.000 0.462 18 K N 0.390 120.785 120.400 -0.009 0.000 2.148 18 K HA -0.051 4.269 4.320 0.000 0.000 0.204 18 K C 1.903 178.476 176.600 -0.045 0.000 1.050 18 K CA 1.222 57.503 56.287 -0.010 0.000 0.942 18 K CB -0.390 32.119 32.500 0.014 0.000 0.724 18 K HN 0.187 nan 8.250 nan 0.000 0.446 19 V N 0.531 120.392 119.914 -0.087 0.000 3.541 19 V HA 0.085 4.205 4.120 0.000 0.000 0.267 19 V C 1.524 177.570 176.094 -0.079 0.000 1.213 19 V CA 0.583 62.783 62.300 -0.166 0.000 1.149 19 V CB -0.162 31.493 31.823 -0.280 0.000 0.822 19 V HN 0.299 nan 8.190 nan 0.000 0.462 20 L N 0.267 121.467 121.223 -0.037 0.000 2.209 20 L HA -0.004 4.336 4.340 0.000 0.000 0.207 20 L C 2.546 179.423 176.870 0.011 0.000 1.094 20 L CA 1.437 56.274 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 0.493 nan 8.230 nan 0.000 0.447 21 E N 0.045 120.248 120.200 0.006 0.000 2.347 21 E HA -0.160 4.190 4.350 0.000 0.000 0.196 21 E C 1.994 178.612 176.600 0.030 0.000 1.008 21 E CA 0.593 57.002 56.400 0.015 0.000 0.852 21 E CB 0.034 29.741 29.700 0.010 0.000 0.783 21 E HN 0.361 nan 8.360 nan 0.000 0.505 22 L N 1.456 122.704 121.223 0.042 0.000 2.131 22 L HA -0.023 4.317 4.340 0.000 0.000 0.206 22 L C 1.759 178.696 176.870 0.111 0.000 1.087 22 L CA 1.049 55.946 54.840 0.094 0.000 0.767 22 L CB -1.118 41.032 42.059 0.151 0.000 0.917 22 L HN 0.190 nan 8.230 nan 0.000 0.441 23 N N 0.447 119.206 118.700 0.098 0.000 2.289 23 N HA -0.101 4.639 4.740 0.000 0.000 0.184 23 N C 1.735 177.272 175.510 0.045 0.000 1.016 23 N CA 1.151 54.248 53.050 0.079 0.000 0.872 23 N CB 0.008 38.531 38.487 0.060 0.000 0.973 23 N HN 0.281 nan 8.380 nan 0.000 0.433 24 A N 1.173 124.014 122.820 0.036 0.000 1.836 24 A HA -0.081 4.239 4.320 0.000 0.000 0.212 24 A C 1.822 179.419 177.584 0.023 0.000 1.243 24 A CA 1.218 53.269 52.037 0.024 0.000 0.620 24 A CB -0.508 18.503 19.000 0.019 0.000 0.889 24 A HN 0.183 nan 8.150 nan 0.000 0.463 25 K N -0.327 120.087 120.400 0.023 0.000 2.437 25 K HA 0.241 4.561 4.320 0.000 0.000 0.198 25 K C 0.421 177.034 176.600 0.023 0.000 1.024 25 K CA 0.513 56.811 56.287 0.019 0.000 1.148 25 K CB -0.685 31.824 32.500 0.016 0.000 0.860 25 K HN 0.840 nan 8.250 nan 0.000 0.515 26 G N 2.505 111.325 108.800 0.033 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 -0.166 174.752 174.900 0.029 0.000 0.698 26 G CA 0.546 45.665 45.100 0.033 0.000 1.094 26 G HN 0.466 nan 8.290 nan 0.000 0.316 27 E N 1.114 121.343 120.200 0.048 0.000 2.275 27 E HA 0.296 4.646 4.350 0.000 0.000 0.239 27 E C 2.099 178.723 176.600 0.039 0.000 0.897 27 E CA 1.179 57.603 56.400 0.039 0.000 1.044 27 E CB 0.143 29.868 29.700 0.043 0.000 1.416 27 E HN 0.660 nan 8.360 nan 0.000 0.513 28 K N -0.761 119.677 120.400 0.064 0.000 4.564 28 K HA 0.435 4.755 4.320 0.000 0.000 0.234 28 K C 0.727 177.398 176.600 0.119 0.000 1.062 28 K CA -0.167 56.157 56.287 0.062 0.000 1.948 28 K CB 0.384 32.916 32.500 0.054 0.000 2.935 28 K HN -0.033 nan 8.250 nan 0.000 0.681 29 R N -0.227 120.373 120.500 0.167 0.000 2.273 29 R HA 0.174 4.514 4.340 0.000 0.000 0.117 29 R C 0.100 176.524 176.300 0.206 0.000 0.876 29 R CA -0.222 56.076 56.100 0.331 0.000 2.412 29 R CB -1.223 29.234 30.300 0.263 0.000 1.475 29 R HN 0.340 nan 8.270 nan 0.000 0.504 30 L N 2.329 123.618 121.223 0.111 0.000 2.506 30 L HA 0.529 4.869 4.340 0.000 0.000 0.281 30 L C -0.475 176.412 176.870 0.028 0.000 1.228 30 L CA 0.009 54.886 54.840 0.061 0.000 0.850 30 L CB 0.621 42.704 42.059 0.039 0.000 1.110 30 L HN 0.313 nan 8.230 nan 0.000 0.496 31 I N 3.363 123.932 120.570 -0.001 0.000 2.763 31 I HA 0.161 4.331 4.170 0.000 0.000 0.279 31 I C -1.241 174.839 176.117 -0.062 0.000 1.495 31 I CA -0.623 60.665 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 0.580 nan 8.210 nan 0.000 0.423 32 K N 5.303 125.634 120.400 -0.115 0.000 2.366 32 K HA 0.159 4.479 4.320 0.000 0.000 0.279 32 K C 0.305 176.875 176.600 -0.049 0.000 1.098 32 K CA 0.069 56.160 56.287 -0.326 0.000 1.087 32 K CB 0.067 32.390 32.500 -0.294 0.000 0.901 32 K HN 0.695 nan 8.250 nan 0.000 0.463 33 T N 1.012 115.534 114.554 -0.053 0.000 2.923 33 T HA 0.406 4.756 4.350 0.000 0.000 0.281 33 T C -0.137 174.749 174.700 0.311 0.000 0.995 33 T CA -0.584 61.643 62.100 0.213 0.000 0.985 33 T CB 0.703 69.656 68.868 0.141 0.000 1.114 33 T HN 0.746 nan 8.240 nan 0.000 0.548 34 W N 0.866 122.290 121.300 0.206 0.000 1.780 34 W HA 0.194 4.854 4.660 -0.000 0.000 0.256 34 W C 0.736 177.379 176.519 0.207 0.000 0.844 34 W CA -0.260 57.209 57.345 0.207 0.000 1.227 34 W CB 0.257 29.779 29.460 0.103 0.000 1.006 34 W HN 0.792 nan 8.180 nan 0.000 0.493 35 S N 0.349 116.257 115.700 0.346 0.000 2.738 35 S HA 0.119 4.589 4.470 0.000 0.000 0.227 35 S C 1.316 175.994 174.600 0.130 0.000 1.311 35 S CA -0.588 57.748 58.200 0.225 0.000 1.249 35 S CB -0.249 63.025 63.200 0.123 0.000 1.030 35 S HN 0.346 nan 8.310 nan 0.000 0.512 36 R N 1.948 122.534 120.500 0.143 0.000 2.200 36 R HA -0.203 4.137 4.340 0.000 0.000 0.234 36 R C 1.856 178.222 176.300 0.109 0.000 1.127 36 R CA 1.535 57.699 56.100 0.107 0.000 0.989 36 R CB -0.712 29.646 30.300 0.097 0.000 0.869 36 R HN 0.617 nan 8.270 nan 0.000 0.459 37 R N 1.703 122.287 120.500 0.140 0.000 2.092 37 R HA -0.007 4.333 4.340 0.000 0.000 0.231 37 R C 1.185 177.527 176.300 0.071 0.000 1.119 37 R CA 1.036 57.258 56.100 0.204 0.000 0.970 37 R CB -0.574 29.890 30.300 0.272 0.000 0.864 37 R HN 0.275 nan 8.270 nan 0.000 0.440 38 S N 0.492 116.133 115.700 -0.098 0.000 2.587 38 S HA 0.090 4.560 4.470 0.000 0.000 0.260 38 S C 0.042 174.383 174.600 -0.432 0.000 1.353 38 S CA -0.521 57.426 58.200 -0.422 0.000 0.995 38 S CB 0.964 64.012 63.200 -0.253 0.000 0.912 38 S HN 0.225 nan 8.310 nan 0.000 0.568 39 T N 1.731 115.949 114.554 -0.561 0.000 2.882 39 T HA 0.405 4.755 4.350 0.000 0.000 0.287 39 T C 0.428 175.027 174.700 -0.167 0.000 0.992 39 T CA -0.547 61.364 62.100 -0.315 0.000 1.076 39 T CB 0.266 68.949 68.868 -0.308 0.000 0.961 39 T HN 0.548 nan 8.240 nan 0.000 0.490 40 I N 2.484 123.006 120.570 -0.080 0.000 2.710 40 I HA 0.062 4.232 4.170 0.000 0.000 0.286 40 I C 0.081 176.152 176.117 -0.076 0.000 1.181 40 I CA -0.141 61.117 61.300 -0.070 0.000 1.430 40 I CB 0.234 38.208 38.000 -0.043 0.000 1.367 40 I HN 0.237 nan 8.210 nan 0.000 0.577 41 V N 7.768 127.637 119.914 -0.075 0.000 2.472 41 V HA 0.184 4.304 4.120 0.000 0.000 0.290 41 V C -1.540 174.528 176.094 -0.044 0.000 1.037 41 V CA -1.307 60.956 62.300 -0.062 0.000 0.908 41 V CB 1.284 33.069 31.823 -0.063 0.000 0.985 41 V HN 0.615 nan 8.190 nan 0.000 0.454 42 P HA -0.135 nan 4.420 nan 0.000 0.219 42 P C 1.267 178.556 177.300 -0.018 0.000 1.146 42 P CA 0.934 64.018 63.100 -0.028 0.000 0.808 42 P CB 0.485 32.171 31.700 -0.023 0.000 0.779 43 E N -1.853 118.341 120.200 -0.011 0.000 2.385 43 E HA 0.033 4.383 4.350 0.000 0.000 0.194 43 E C 1.282 177.906 176.600 0.040 0.000 1.013 43 E CA 0.554 56.958 56.400 0.007 0.000 0.866 43 E CB -0.436 29.268 29.700 0.005 0.000 0.832 43 E HN -0.019 nan 8.360 nan 0.000 0.500 44 M N 0.336 119.958 119.600 0.036 0.000 2.505 44 M HA 0.111 4.591 4.480 0.000 0.000 0.230 44 M C -0.117 176.257 176.300 0.123 0.000 1.153 44 M CA -0.325 55.045 55.300 0.117 0.000 0.997 44 M CB -0.209 32.398 32.600 0.010 0.000 1.606 44 M HN -0.074 nan 8.290 nan 0.000 0.481 45 V N -1.388 118.531 119.914 0.009 0.000 3.178 45 V HA 0.489 4.609 4.120 0.000 0.000 0.306 45 V C 1.361 177.387 176.094 -0.114 0.000 1.107 45 V CA -0.058 62.194 62.300 -0.080 0.000 1.195 45 V CB -0.674 31.103 31.823 -0.075 0.000 0.993 45 V HN 0.750 nan 8.190 nan 0.000 0.493 46 G N 1.008 109.702 108.800 -0.177 0.000 2.176 46 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 46 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 46 G C -0.036 174.848 174.900 -0.028 0.000 1.024 46 G CA 0.531 45.613 45.100 -0.031 0.000 0.755 46 G HN 1.264 nan 8.290 nan 0.000 0.507 47 H N -0.415 118.651 119.070 -0.006 0.000 2.600 47 H HA 0.529 5.085 4.556 0.000 0.000 0.357 47 H C -0.435 174.949 175.328 0.094 0.000 1.106 47 H CA -0.154 55.931 56.048 0.062 0.000 1.193 47 H CB 1.915 31.668 29.762 -0.015 0.000 1.594 47 H HN 0.074 nan 8.280 nan 0.000 0.526 48 T N 5.360 120.114 114.554 0.334 0.000 2.910 48 T HA 0.328 4.678 4.350 0.000 0.000 0.323 48 T C 0.321 175.094 174.700 0.122 0.000 1.091 48 T CA -0.501 61.741 62.100 0.236 0.000 0.960 48 T CB -0.674 68.318 68.868 0.207 0.000 1.024 48 T HN 0.246 nan 8.240 nan 0.000 0.509 49 I N 2.559 123.170 120.570 0.069 0.000 2.339 49 I HA 0.524 4.694 4.170 0.000 0.000 0.290 49 I C 0.531 176.664 176.117 0.026 0.000 0.994 49 I CA -1.046 60.269 61.300 0.025 0.000 1.191 49 I CB 1.240 39.238 38.000 -0.003 0.000 1.343 49 I HN 0.512 nan 8.210 nan 0.000 0.458 50 A N 6.595 129.413 122.820 -0.004 0.000 2.437 50 A HA 0.544 4.864 4.320 0.000 0.000 0.303 50 A C 0.005 177.629 177.584 0.067 0.000 1.324 50 A CA -0.363 51.680 52.037 0.010 0.000 0.983 50 A CB -0.306 18.659 19.000 -0.058 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 0.113 0.000 2.461 51 V HA 0.082 4.202 4.120 0.000 0.000 0.275 51 V C 0.019 176.176 176.094 0.106 0.000 1.047 51 V CA -0.308 62.063 62.300 0.117 0.000 0.955 51 V CB 0.580 32.445 31.823 0.069 0.000 0.988 51 V HN 0.737 nan 8.190 nan 0.000 0.471 52 Y N 5.385 125.581 120.300 -0.174 0.000 2.359 52 Y HA 0.200 4.750 4.550 -0.000 0.000 0.330 52 Y C 1.400 177.146 175.900 -0.257 0.000 1.143 52 Y CA -0.442 57.357 58.100 -0.502 0.000 1.318 52 Y CB 0.796 38.669 38.460 -0.978 0.000 1.234 52 Y HN 0.794 nan 8.280 nan 0.000 0.522 53 N N 2.746 121.031 118.700 -0.692 0.000 2.299 53 N HA 0.271 5.011 4.740 0.000 0.000 0.246 53 N C 0.839 176.024 175.510 -0.542 0.000 1.254 53 N CA 0.300 53.092 53.050 -0.431 0.000 0.879 53 N CB 0.922 39.246 38.487 -0.271 0.000 1.214 53 N HN 0.909 nan 8.380 nan 0.000 0.510 54 G N 1.386 109.566 108.800 -1.034 0.000 2.299 54 G HA2 -0.375 3.585 3.960 0.000 0.000 0.237 54 G HA3 -0.375 3.585 3.960 0.000 0.000 0.237 54 G C 0.896 175.386 174.900 -0.683 0.000 1.027 54 G CA 0.790 45.509 45.100 -0.635 0.000 0.619 54 G HN 0.408 nan 8.290 nan 0.000 0.513 55 K N 0.529 120.471 120.400 -0.764 0.000 2.214 55 K HA 0.405 4.725 4.320 0.000 0.000 0.210 55 K C 1.254 177.647 176.600 -0.346 0.000 1.036 55 K CA 1.613 57.669 56.287 -0.383 0.000 0.958 55 K CB -0.023 32.337 32.500 -0.234 0.000 0.973 55 K HN 0.798 nan 8.250 nan 0.000 0.466 56 Q N -1.628 117.903 119.800 -0.449 0.000 2.814 56 Q HA 0.319 4.659 4.340 0.000 0.000 0.322 56 Q C -1.148 174.671 176.000 -0.302 0.000 0.888 56 Q CA -1.003 54.663 55.803 -0.227 0.000 0.768 56 Q CB 0.959 29.654 28.738 -0.072 0.000 1.443 56 Q HN 0.044 nan 8.270 nan 0.000 0.497 57 H N 0.811 119.882 119.070 0.002 0.000 2.604 57 H HA 0.342 4.898 4.556 0.000 0.000 0.306 57 H C -0.336 174.973 175.328 -0.032 0.000 1.075 57 H CA -0.228 55.798 56.048 -0.037 0.000 1.357 57 H CB 1.632 31.368 29.762 -0.043 0.000 1.426 57 H HN 0.509 nan 8.280 nan 0.000 0.470 58 V N 2.788 122.750 119.914 0.080 0.000 2.432 58 V HA 0.242 4.362 4.120 0.000 0.000 0.271 58 V C -2.135 174.003 176.094 0.072 0.000 1.046 58 V CA -1.988 60.345 62.300 0.055 0.000 0.945 58 V CB 1.350 33.192 31.823 0.031 0.000 0.992 58 V HN 0.543 nan 8.190 nan 0.000 0.471 59 P HA 0.060 nan 4.420 nan 0.000 0.238 59 P C 0.125 177.475 177.300 0.083 0.000 1.714 59 P CA 0.247 63.388 63.100 0.067 0.000 0.908 59 P CB 0.283 32.017 31.700 0.056 0.000 1.893 60 V N 2.706 122.669 119.914 0.081 0.000 2.446 60 V HA 0.063 4.183 4.120 0.000 0.000 0.276 60 V C -0.452 175.698 176.094 0.092 0.000 1.030 60 V CA -0.541 61.810 62.300 0.085 0.000 1.033 60 V CB -0.480 31.390 31.823 0.078 0.000 0.993 60 V HN 0.185 nan 8.190 nan 0.000 0.477 61 Y N 6.962 127.253 120.300 -0.015 0.000 2.299 61 Y HA 0.579 5.129 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 -0.714 57.370 58.100 -0.027 0.000 1.234 61 Y CB 1.405 39.853 38.460 -0.021 0.000 1.219 61 Y HN 0.723 nan 8.280 nan 0.000 0.497 62 I N 3.944 123.935 120.570 -0.965 0.000 2.793 62 I HA 0.613 4.783 4.170 0.000 0.000 0.313 62 I C -0.088 175.448 176.117 -0.969 0.000 0.998 62 I CA 0.083 60.919 61.300 -0.774 0.000 1.140 62 I CB 2.018 39.767 38.000 -0.417 0.000 1.327 62 I HN 0.852 nan 8.210 nan 0.000 0.491 63 T N 1.791 116.039 114.554 -0.510 0.000 2.649 63 T HA 0.233 4.583 4.350 0.000 0.000 0.305 63 T C 0.466 175.062 174.700 -0.174 0.000 1.409 63 T CA 0.243 62.158 62.100 -0.307 0.000 1.021 63 T CB 0.543 69.296 68.868 -0.191 0.000 1.726 63 T HN 0.713 nan 8.240 nan 0.000 0.475 64 E N 0.932 121.075 120.200 -0.096 0.000 2.051 64 E HA -0.158 4.192 4.350 0.000 0.000 0.192 64 E C 1.322 177.904 176.600 -0.030 0.000 0.991 64 E CA 1.940 58.308 56.400 -0.053 0.000 0.799 64 E CB -0.443 29.241 29.700 -0.026 0.000 0.748 64 E HN 0.522 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 -0.069 4.671 4.740 0.000 0.000 0.186 65 N C 0.575 176.138 175.510 0.089 0.000 1.019 65 N CA 1.557 54.626 53.050 0.032 0.000 0.856 65 N CB -0.306 38.200 38.487 0.032 0.000 0.993 65 N HN 0.409 nan 8.380 nan 0.000 0.426 66 M N -0.366 119.231 119.600 -0.006 0.000 2.319 66 M HA 0.346 4.826 4.480 0.000 0.000 0.343 66 M C -0.407 175.926 176.300 0.055 0.000 1.364 66 M CA -0.104 55.209 55.300 0.022 0.000 1.292 66 M CB 1.077 33.388 32.600 -0.482 0.000 1.432 66 M HN -0.210 nan 8.290 nan 0.000 0.448 67 V N 2.218 122.250 119.914 0.197 0.000 3.570 67 V HA 0.174 4.294 4.120 0.000 0.000 0.193 67 V C 1.996 178.070 176.094 -0.033 0.000 1.386 67 V CA 1.109 63.425 62.300 0.027 0.000 1.285 67 V CB 0.198 32.011 31.823 -0.016 0.000 1.237 67 V HN 0.921 nan 8.190 nan 0.000 0.553 68 G N 0.818 109.506 108.800 -0.186 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 0.607 175.361 174.900 -0.244 0.000 1.122 68 G CA 0.469 45.416 45.100 -0.254 0.000 0.769 68 G HN 0.580 nan 8.290 nan 0.000 0.549 69 H N -0.100 119.027 119.070 0.094 0.000 2.505 69 H HA 0.359 4.915 4.556 -0.000 0.000 0.358 69 H C 0.151 175.557 175.328 0.130 0.000 1.304 69 H CA -0.381 55.760 56.048 0.156 0.000 1.393 69 H CB 0.849 30.807 29.762 0.327 0.000 1.591 69 H HN -0.070 nan 8.280 nan 0.000 0.595 70 K N 0.611 121.181 120.400 0.283 0.000 2.179 70 K HA 0.201 4.521 4.320 0.000 0.000 0.238 70 K C 1.681 178.407 176.600 0.210 0.000 1.033 70 K CA -0.700 55.690 56.287 0.172 0.000 0.926 70 K CB 0.882 33.476 32.500 0.157 0.000 1.151 70 K HN 0.413 nan 8.250 nan 0.000 0.492 71 L N 0.369 121.665 121.223 0.122 0.000 2.102 71 L HA -0.033 4.307 4.340 0.000 0.000 0.202 71 L C 2.166 179.127 176.870 0.151 0.000 1.076 71 L CA 1.541 56.459 54.840 0.129 0.000 0.761 71 L CB -0.750 41.347 42.059 0.064 0.000 0.921 71 L HN 0.853 nan 8.230 nan 0.000 0.444 72 G N -0.511 108.354 108.800 0.109 0.000 2.462 72 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 72 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 72 G C 1.366 176.290 174.900 0.040 0.000 1.121 72 G CA 0.257 45.399 45.100 0.070 0.000 0.758 72 G HN 0.282 nan 8.290 nan 0.000 0.559 73 E N 0.322 120.556 120.200 0.056 0.000 2.065 73 E HA -0.161 4.189 4.350 0.000 0.000 0.201 73 E C 0.964 177.396 176.600 -0.280 0.000 1.016 73 E CA 0.923 57.261 56.400 -0.104 0.000 0.818 73 E CB -0.315 29.363 29.700 -0.037 0.000 0.749 73 E HN 0.571 nan 8.360 nan 0.000 0.453 74 F N -0.449 119.488 119.950 -0.022 0.000 2.974 74 F HA 0.367 4.894 4.527 0.000 0.000 0.292 74 F C 0.207 175.992 175.800 -0.026 0.000 1.209 74 F CA -0.177 57.803 58.000 -0.034 0.000 1.366 74 F CB 0.712 39.687 39.000 -0.041 0.000 1.033 74 F HN -0.151 nan 8.300 nan 0.000 0.516 75 A N 1.210 124.059 122.820 0.049 0.000 2.913 75 A HA 0.341 4.661 4.320 0.000 0.000 0.284 75 A C -2.784 174.779 177.584 -0.035 0.000 1.273 75 A CA -1.016 51.030 52.037 0.016 0.000 0.899 75 A CB -0.117 18.898 19.000 0.026 0.000 1.444 75 A HN -0.016 nan 8.150 nan 0.000 0.586 76 P HA 0.064 nan 4.420 nan 0.000 0.265 76 P C 0.942 178.201 177.300 -0.067 0.000 1.187 76 P CA 0.814 63.876 63.100 -0.063 0.000 0.766 76 P CB 0.790 32.452 31.700 -0.063 0.000 0.820 77 T N -0.434 114.083 114.554 -0.062 0.000 3.014 77 T HA 0.113 4.463 4.350 0.000 0.000 0.250 77 T C 0.834 175.502 174.700 -0.052 0.000 1.060 77 T CA -0.080 61.978 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 2.616 123.095 120.500 -0.035 0.000 2.221 78 R HA 0.444 4.784 4.340 0.000 0.000 0.327 78 R C -0.556 175.747 176.300 0.003 0.000 1.033 78 R CA -0.170 55.922 56.100 -0.013 0.000 0.887 78 R CB 0.762 31.060 30.300 -0.004 0.000 1.057 78 R HN 0.173 nan 8.270 nan 0.000 0.455 79 T N 3.520 118.088 114.554 0.022 0.000 2.832 79 T HA 0.150 4.500 4.350 0.000 0.000 0.296 79 T C 0.005 174.803 174.700 0.163 0.000 0.968 79 T CA 0.275 62.407 62.100 0.053 0.000 1.107 79 T CB 0.134 69.020 68.868 0.030 0.000 0.916 79 T HN 0.674 nan 8.240 nan 0.000 0.517 80 Y N 1.852 122.135 120.300 -0.029 0.000 4.977 80 Y HA -0.158 4.392 4.550 0.000 0.000 0.271 80 Y C -0.161 175.724 175.900 -0.024 0.000 0.877 80 Y CA -0.310 57.776 58.100 -0.024 0.000 1.818 80 Y CB -1.288 37.160 38.460 -0.021 0.000 1.245 80 Y HN 0.509 nan 8.280 nan 0.000 0.584 81 R N 0.000 120.428 120.500 -0.120 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.990 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