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 2j8x_1_D DATA FIRST_RESID 4 DATA SEQUENCE LSDIIEKETG KQLVIQESIL MLPEEVEEVI GNKPESDILV HTAYDESTDE DATA SEQUENCE NVMLLTSDAP EYKPWALVIQ DSNGENKIKM L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.762 176.870 -0.180 0.000 1.165 4 L CA 0.000 54.697 54.840 -0.239 0.000 0.813 4 L CB 0.000 41.944 42.059 -0.191 0.000 0.961 5 S N 0.797 116.425 115.700 -0.120 0.000 2.436 5 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 5 S C 1.087 175.652 174.600 -0.058 0.000 1.014 5 S CA 1.202 59.353 58.200 -0.081 0.000 0.950 5 S CB -0.090 63.076 63.200 -0.058 0.000 0.784 5 S HN 0.927 nan 8.310 nan 0.000 0.504 6 D N 1.328 121.696 120.400 -0.053 0.000 2.348 6 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 6 D C 1.498 177.778 176.300 -0.033 0.000 0.970 6 D CA 0.281 54.260 54.000 -0.036 0.000 0.889 6 D CB -0.315 40.468 40.800 -0.029 0.000 0.912 6 D HN 0.439 nan 8.370 nan 0.000 0.524 7 I N -0.268 120.276 120.570 -0.044 0.000 2.584 7 I HA -0.033 4.137 4.170 -0.000 0.000 0.255 7 I C 1.867 177.969 176.117 -0.026 0.000 1.145 7 I CA 0.574 61.854 61.300 -0.033 0.000 1.462 7 I CB 0.148 38.125 38.000 -0.038 0.000 1.102 7 I HN -0.056 nan 8.210 nan 0.000 0.433 8 I N 0.711 121.260 120.570 -0.034 0.000 2.353 8 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 8 I C 2.380 178.486 176.117 -0.019 0.000 1.119 8 I CA 1.022 62.310 61.300 -0.021 0.000 1.417 8 I CB -0.374 37.614 38.000 -0.020 0.000 1.078 8 I HN 0.255 nan 8.210 nan 0.000 0.421 9 E N 2.125 122.311 120.200 -0.023 0.000 2.065 9 E HA -0.333 4.017 4.350 -0.000 0.000 0.201 9 E C 2.018 178.609 176.600 -0.017 0.000 1.016 9 E CA 2.268 58.656 56.400 -0.020 0.000 0.818 9 E CB -0.109 29.579 29.700 -0.021 0.000 0.749 9 E HN 0.306 nan 8.360 nan 0.000 0.453 10 K N 0.477 120.867 120.400 -0.016 0.000 2.025 10 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 10 K C 1.936 178.529 176.600 -0.012 0.000 1.049 10 K CA 1.842 58.122 56.287 -0.013 0.000 0.933 10 K CB -0.225 32.269 32.500 -0.011 0.000 0.714 10 K HN 0.077 nan 8.250 nan 0.000 0.438 11 E N -0.261 119.932 120.200 -0.012 0.000 2.347 11 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 11 E C 1.526 178.118 176.600 -0.013 0.000 1.008 11 E CA 1.616 58.009 56.400 -0.011 0.000 0.852 11 E CB 0.236 29.930 29.700 -0.009 0.000 0.783 11 E HN 0.760 nan 8.360 nan 0.000 0.505 12 T N -5.364 109.182 114.554 -0.013 0.000 3.075 12 T HA 0.360 4.710 4.350 -0.000 0.000 0.251 12 T C 1.610 176.301 174.700 -0.015 0.000 0.979 12 T CA 0.836 62.928 62.100 -0.014 0.000 1.033 12 T CB 0.908 69.767 68.868 -0.014 0.000 1.104 12 T HN 0.160 nan 8.240 nan 0.000 0.473 13 G N 1.860 110.651 108.800 -0.015 0.000 2.254 13 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.225 13 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.225 13 G C -0.002 174.887 174.900 -0.018 0.000 1.003 13 G CA -0.091 45.000 45.100 -0.016 0.000 0.622 13 G HN 0.683 nan 8.290 nan 0.000 0.507 14 K N 1.148 121.536 120.400 -0.020 0.000 2.339 14 K HA 0.318 4.638 4.320 -0.000 0.000 0.286 14 K C 0.435 177.022 176.600 -0.022 0.000 1.050 14 K CA -0.186 56.087 56.287 -0.023 0.000 0.956 14 K CB 0.983 33.466 32.500 -0.029 0.000 0.990 14 K HN 0.333 nan 8.250 nan 0.000 0.475 15 Q N 4.830 124.617 119.800 -0.022 0.000 2.837 15 Q HA 0.118 4.458 4.340 -0.000 0.000 0.235 15 Q C -1.042 174.945 176.000 -0.022 0.000 1.348 15 Q CA -0.121 55.669 55.803 -0.021 0.000 0.990 15 Q CB -0.061 28.666 28.738 -0.018 0.000 1.570 15 Q HN 0.450 nan 8.270 nan 0.000 0.575 16 L N 2.104 123.314 121.223 -0.021 0.000 2.331 16 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 16 L C -0.263 176.598 176.870 -0.015 0.000 1.022 16 L CA -1.156 53.673 54.840 -0.019 0.000 0.812 16 L CB 1.803 43.850 42.059 -0.019 0.000 1.257 16 L HN 0.127 nan 8.230 nan 0.000 0.435 17 V N 2.755 122.664 119.914 -0.009 0.000 2.644 17 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 17 V C 0.371 176.468 176.094 0.004 0.000 1.053 17 V CA -0.556 61.740 62.300 -0.007 0.000 0.987 17 V CB 1.866 33.687 31.823 -0.003 0.000 1.006 17 V HN 0.465 nan 8.190 nan 0.000 0.472 18 I N 3.793 124.363 120.570 -0.000 0.000 2.505 18 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 18 I C 1.231 177.367 176.117 0.031 0.000 1.104 18 I CA 0.384 61.697 61.300 0.021 0.000 1.387 18 I CB 0.639 38.647 38.000 0.012 0.000 1.404 18 I HN 0.777 nan 8.210 nan 0.000 0.528 19 Q N 5.195 125.022 119.800 0.045 0.000 2.250 19 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 19 Q C 0.094 176.119 176.000 0.041 0.000 0.941 19 Q CA 0.672 56.501 55.803 0.043 0.000 0.872 19 Q CB 0.400 29.171 28.738 0.055 0.000 0.965 19 Q HN 0.751 nan 8.270 nan 0.000 0.480 20 E N -0.797 119.433 120.200 0.049 0.000 2.392 20 E HA 0.457 4.807 4.350 -0.000 0.000 0.279 20 E C -1.465 175.163 176.600 0.047 0.000 0.964 20 E CA -0.780 55.644 56.400 0.040 0.000 0.777 20 E CB 1.811 31.526 29.700 0.025 0.000 1.249 20 E HN -0.230 nan 8.360 nan 0.000 0.449 21 S N 2.456 118.172 115.700 0.026 0.000 2.745 21 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 21 S C -0.525 174.036 174.600 -0.065 0.000 1.170 21 S CA -0.721 57.458 58.200 -0.036 0.000 1.119 21 S CB 0.305 63.532 63.200 0.046 0.000 1.035 21 S HN 0.396 nan 8.310 nan 0.000 0.483 22 I N 3.280 123.797 120.570 -0.089 0.000 2.336 22 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 22 I C -0.140 175.935 176.117 -0.070 0.000 0.991 22 I CA -0.965 60.301 61.300 -0.056 0.000 1.227 22 I CB 1.123 39.103 38.000 -0.034 0.000 1.366 22 I HN 0.471 nan 8.210 nan 0.000 0.466 23 L N 8.030 129.226 121.223 -0.045 0.000 2.315 23 L HA 0.398 4.738 4.340 -0.000 0.000 0.283 23 L C -0.233 176.614 176.870 -0.038 0.000 1.089 23 L CA 0.529 55.344 54.840 -0.042 0.000 0.833 23 L CB 0.248 42.292 42.059 -0.024 0.000 1.170 23 L HN 0.507 nan 8.230 nan 0.000 0.442 24 M N 4.259 123.831 119.600 -0.046 0.000 2.664 24 M HA 0.400 4.880 4.480 -0.000 0.000 0.314 24 M C -0.912 175.354 176.300 -0.058 0.000 1.200 24 M CA -1.051 54.224 55.300 -0.042 0.000 0.916 24 M CB 1.949 34.530 32.600 -0.032 0.000 1.717 24 M HN 0.310 nan 8.290 nan 0.000 0.470 25 L N 2.120 123.312 121.223 -0.052 0.000 2.439 25 L HA 0.301 4.641 4.340 -0.000 0.000 0.261 25 L C -1.598 175.223 176.870 -0.082 0.000 1.153 25 L CA -1.381 53.422 54.840 -0.063 0.000 0.808 25 L CB 0.017 42.049 42.059 -0.045 0.000 1.126 25 L HN 0.426 nan 8.230 nan 0.000 0.460 26 P HA -0.166 nan 4.420 nan 0.000 0.216 26 P C 0.926 178.182 177.300 -0.074 0.000 1.150 26 P CA 1.147 64.169 63.100 -0.130 0.000 0.843 26 P CB 0.366 31.993 31.700 -0.122 0.000 0.787 27 E N -0.221 119.950 120.200 -0.047 0.000 2.077 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 27 E C 1.946 178.540 176.600 -0.011 0.000 0.989 27 E CA 1.194 57.581 56.400 -0.022 0.000 0.800 27 E CB -0.770 28.919 29.700 -0.018 0.000 0.746 27 E HN 0.431 nan 8.360 nan 0.000 0.452 28 E N -0.047 120.144 120.200 -0.016 0.000 2.110 28 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 28 E C 2.029 178.636 176.600 0.012 0.000 0.988 28 E CA 1.219 57.617 56.400 -0.004 0.000 0.804 28 E CB 0.050 29.743 29.700 -0.011 0.000 0.745 28 E HN 0.093 nan 8.360 nan 0.000 0.458 29 V N 1.363 121.280 119.914 0.004 0.000 2.346 29 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 29 V C 2.374 178.526 176.094 0.098 0.000 1.037 29 V CA 1.760 64.090 62.300 0.049 0.000 1.029 29 V CB -0.461 31.358 31.823 -0.006 0.000 0.663 29 V HN 0.268 nan 8.190 nan 0.000 0.454 30 E N 0.584 120.822 120.200 0.063 0.000 2.118 30 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 30 E C 2.065 178.709 176.600 0.073 0.000 0.992 30 E CA 1.644 58.097 56.400 0.089 0.000 0.804 30 E CB -0.100 29.630 29.700 0.049 0.000 0.741 30 E HN 0.708 nan 8.360 nan 0.000 0.458 31 E N -0.448 119.781 120.200 0.049 0.000 2.267 31 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 31 E C 1.829 178.456 176.600 0.045 0.000 0.998 31 E CA 1.114 57.537 56.400 0.038 0.000 0.830 31 E CB 0.340 30.055 29.700 0.025 0.000 0.751 31 E HN 0.203 nan 8.360 nan 0.000 0.491 32 V N 0.101 120.052 119.914 0.062 0.000 2.743 32 V HA -0.070 4.050 4.120 -0.000 0.000 0.237 32 V C 1.863 177.998 176.094 0.069 0.000 1.113 32 V CA 0.304 62.640 62.300 0.060 0.000 1.141 32 V CB 0.060 31.921 31.823 0.063 0.000 0.873 32 V HN 0.176 nan 8.190 nan 0.000 0.486 33 I N 1.066 121.701 120.570 0.109 0.000 2.353 33 I HA 0.087 4.257 4.170 -0.000 0.000 0.248 33 I C 2.087 178.247 176.117 0.071 0.000 1.119 33 I CA 1.877 63.236 61.300 0.098 0.000 1.417 33 I CB -1.340 36.771 38.000 0.185 0.000 1.078 33 I HN 0.578 nan 8.210 nan 0.000 0.421 34 G N 1.219 110.076 108.800 0.094 0.000 2.176 34 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 34 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 34 G C 0.159 175.117 174.900 0.097 0.000 0.986 34 G CA 0.019 45.162 45.100 0.072 0.000 0.643 34 G HN 0.482 nan 8.290 nan 0.000 0.522 35 N N -0.376 118.426 118.700 0.170 0.000 2.272 35 N HA 0.551 5.291 4.740 -0.000 0.000 0.305 35 N C -0.806 174.905 175.510 0.334 0.000 1.103 35 N CA -0.811 52.385 53.050 0.243 0.000 0.791 35 N CB 1.744 40.385 38.487 0.257 0.000 1.356 35 N HN 0.123 nan 8.380 nan 0.000 0.486 36 K N 2.351 122.890 120.400 0.232 0.000 2.263 36 K HA 0.369 4.689 4.320 -0.000 0.000 0.272 36 K C -2.396 174.207 176.600 0.006 0.000 1.033 36 K CA -1.845 54.496 56.287 0.091 0.000 0.884 36 K CB 0.857 33.379 32.500 0.037 0.000 1.107 36 K HN 0.340 nan 8.250 nan 0.000 0.460 37 P HA 0.073 nan 4.420 nan 0.000 0.275 37 P C -0.442 176.666 177.300 -0.320 0.000 1.228 37 P CA -0.089 62.606 63.100 -0.675 0.000 0.786 37 P CB 0.910 31.878 31.700 -1.220 0.000 0.927 38 E N -0.333 119.723 120.200 -0.240 0.000 2.482 38 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 38 E C 0.785 177.305 176.600 -0.133 0.000 1.047 38 E CA 0.472 56.795 56.400 -0.128 0.000 0.869 38 E CB 0.301 29.961 29.700 -0.067 0.000 0.836 38 E HN 0.370 nan 8.360 nan 0.000 0.520 39 S N -0.671 114.914 115.700 -0.191 0.000 2.755 39 S HA 0.119 4.589 4.470 -0.000 0.000 0.286 39 S C -1.613 172.877 174.600 -0.183 0.000 1.207 39 S CA -0.910 57.199 58.200 -0.150 0.000 0.892 39 S CB 0.754 63.889 63.200 -0.109 0.000 1.240 39 S HN -0.106 nan 8.310 nan 0.000 0.525 40 D N 1.334 121.656 120.400 -0.130 0.000 2.390 40 D HA 0.300 4.940 4.640 -0.000 0.000 0.236 40 D C -0.387 175.830 176.300 -0.138 0.000 1.189 40 D CA 0.539 54.467 54.000 -0.119 0.000 0.887 40 D CB 0.200 40.955 40.800 -0.075 0.000 1.198 40 D HN 0.339 nan 8.370 nan 0.000 0.444 41 I N 1.691 122.187 120.570 -0.124 0.000 2.498 41 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 41 I C -0.183 175.893 176.117 -0.067 0.000 1.032 41 I CA -0.549 60.690 61.300 -0.102 0.000 1.073 41 I CB 1.549 39.468 38.000 -0.136 0.000 1.251 41 I HN 0.151 nan 8.210 nan 0.000 0.426 42 L N 6.115 127.301 121.223 -0.061 0.000 2.265 42 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 42 L C -0.179 176.491 176.870 -0.334 0.000 1.058 42 L CA -0.666 54.053 54.840 -0.201 0.000 0.809 42 L CB 1.459 43.386 42.059 -0.220 0.000 1.179 42 L HN 0.242 nan 8.230 nan 0.000 0.429 43 V N 3.819 123.578 119.914 -0.259 0.000 2.284 43 V HA 0.138 4.258 4.120 -0.000 0.000 0.260 43 V C 0.146 176.122 176.094 -0.196 0.000 1.084 43 V CA -0.679 61.529 62.300 -0.152 0.000 0.894 43 V CB -0.302 31.497 31.823 -0.040 0.000 1.119 43 V HN 0.527 nan 8.190 nan 0.000 0.484 44 H N 3.041 122.134 119.070 0.038 0.000 2.800 44 H HA 0.390 4.946 4.556 0.000 0.000 0.291 44 H C 0.483 175.825 175.328 0.023 0.000 1.076 44 H CA 0.096 56.152 56.048 0.014 0.000 1.452 44 H CB 1.431 31.186 29.762 -0.011 0.000 1.461 44 H HN 0.597 nan 8.280 nan 0.000 0.488 45 T N 1.235 115.857 114.554 0.113 0.000 2.900 45 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 45 T C -1.111 173.638 174.700 0.082 0.000 1.044 45 T CA -0.714 61.438 62.100 0.086 0.000 0.995 45 T CB 1.642 70.550 68.868 0.066 0.000 1.072 45 T HN 0.718 nan 8.240 nan 0.000 0.473 46 A N 2.810 125.679 122.820 0.083 0.000 2.449 46 A HA 0.667 4.987 4.320 -0.000 0.000 0.302 46 A C -1.791 175.869 177.584 0.127 0.000 1.048 46 A CA -0.745 51.343 52.037 0.086 0.000 0.708 46 A CB 1.332 20.360 19.000 0.047 0.000 1.274 46 A HN 0.971 nan 8.150 nan 0.000 0.410 47 Y N 2.166 122.472 120.300 0.010 0.000 2.454 47 Y HA 0.407 4.957 4.550 0.000 0.000 0.345 47 Y C -0.176 175.727 175.900 0.005 0.000 0.970 47 Y CA -0.966 57.139 58.100 0.008 0.000 1.204 47 Y CB 0.735 39.199 38.460 0.007 0.000 1.122 47 Y HN 0.659 nan 8.280 nan 0.000 0.514 48 D N 5.180 125.340 120.400 -0.400 0.000 2.359 48 D HA -0.028 4.612 4.640 -0.000 0.000 0.250 48 D C 0.982 176.819 176.300 -0.772 0.000 1.264 48 D CA 0.398 54.145 54.000 -0.421 0.000 0.911 48 D CB 0.645 41.313 40.800 -0.220 0.000 1.056 48 D HN 0.895 nan 8.370 nan 0.000 0.499 49 E N 2.016 121.809 120.200 -0.678 0.000 2.208 49 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 49 E C 1.524 177.970 176.600 -0.257 0.000 0.988 49 E CA 0.794 56.855 56.400 -0.566 0.000 0.828 49 E CB 0.303 29.895 29.700 -0.181 0.000 0.763 49 E HN 0.501 nan 8.360 nan 0.000 0.478 50 S N -0.215 115.369 115.700 -0.192 0.000 2.368 50 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 50 S C 2.089 176.633 174.600 -0.092 0.000 1.030 50 S CA 1.628 59.764 58.200 -0.106 0.000 0.999 50 S CB -0.604 62.546 63.200 -0.083 0.000 0.844 50 S HN 0.353 nan 8.310 nan 0.000 0.459 51 T N -2.334 112.146 114.554 -0.124 0.000 3.069 51 T HA 0.223 4.573 4.350 -0.000 0.000 0.252 51 T C 0.253 174.916 174.700 -0.062 0.000 1.053 51 T CA 0.391 62.444 62.100 -0.078 0.000 0.964 51 T CB -0.425 68.403 68.868 -0.067 0.000 1.005 51 T HN 0.328 nan 8.240 nan 0.000 0.532 52 D N 2.412 122.744 120.400 -0.113 0.000 2.697 52 D HA -0.165 4.475 4.640 -0.000 0.000 0.238 52 D C -0.101 176.263 176.300 0.107 0.000 1.152 52 D CA 1.236 55.256 54.000 0.033 0.000 0.666 52 D CB -1.195 39.675 40.800 0.117 0.000 1.037 52 D HN 0.929 nan 8.370 nan 0.000 0.423 53 E N -0.807 119.397 120.200 0.007 0.000 2.408 53 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 53 E C -0.891 175.782 176.600 0.121 0.000 0.935 53 E CA -1.180 55.272 56.400 0.087 0.000 0.775 53 E CB 0.987 30.703 29.700 0.027 0.000 1.277 53 E HN 0.023 nan 8.360 nan 0.000 0.455 54 N N 1.027 119.816 118.700 0.147 0.000 2.437 54 N HA 0.247 4.987 4.740 -0.000 0.000 0.259 54 N C -0.939 174.617 175.510 0.077 0.000 0.983 54 N CA -0.399 52.739 53.050 0.147 0.000 0.937 54 N CB 1.999 40.568 38.487 0.137 0.000 1.122 54 N HN 0.267 nan 8.380 nan 0.000 0.499 55 V N 3.997 123.948 119.914 0.061 0.000 2.406 55 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 55 V C 0.330 176.458 176.094 0.057 0.000 1.043 55 V CA -0.147 62.178 62.300 0.042 0.000 0.915 55 V CB 0.555 32.391 31.823 0.021 0.000 0.988 55 V HN 0.537 nan 8.190 nan 0.000 0.466 56 M N 6.315 125.949 119.600 0.057 0.000 2.106 56 M HA 0.443 4.923 4.480 -0.000 0.000 0.288 56 M C -1.155 175.196 176.300 0.086 0.000 0.941 56 M CA -0.569 54.776 55.300 0.075 0.000 0.934 56 M CB 2.062 34.703 32.600 0.068 0.000 1.551 56 M HN 0.497 nan 8.290 nan 0.000 0.437 57 L N 5.502 126.798 121.223 0.122 0.000 2.264 57 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 57 L C -1.341 175.667 176.870 0.229 0.000 1.044 57 L CA -0.092 54.839 54.840 0.151 0.000 0.807 57 L CB 0.628 42.765 42.059 0.131 0.000 1.192 57 L HN 0.629 nan 8.230 nan 0.000 0.425 58 L N 5.607 126.964 121.223 0.223 0.000 2.264 58 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 58 L C 0.033 177.107 176.870 0.340 0.000 1.044 58 L CA -0.313 54.694 54.840 0.278 0.000 0.807 58 L CB 1.214 43.511 42.059 0.396 0.000 1.192 58 L HN 0.618 nan 8.230 nan 0.000 0.425 59 T N 0.616 115.352 114.554 0.303 0.000 2.916 59 T HA 0.336 4.686 4.350 -0.000 0.000 0.292 59 T C 0.037 174.866 174.700 0.216 0.000 1.055 59 T CA -0.540 61.755 62.100 0.325 0.000 1.009 59 T CB 2.057 71.214 68.868 0.481 0.000 1.118 59 T HN 0.733 nan 8.240 nan 0.000 0.497 60 S N 1.576 117.381 115.700 0.175 0.000 2.589 60 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 60 S C 0.127 174.785 174.600 0.096 0.000 1.342 60 S CA -0.548 57.692 58.200 0.066 0.000 1.005 60 S CB 0.361 63.577 63.200 0.028 0.000 0.909 60 S HN 0.688 nan 8.310 nan 0.000 0.555 61 D N 0.520 120.926 120.400 0.010 0.000 2.361 61 D HA 0.425 5.065 4.640 -0.000 0.000 0.239 61 D C 0.533 176.755 176.300 -0.131 0.000 1.200 61 D CA 0.374 54.374 54.000 0.001 0.000 0.915 61 D CB 0.651 41.431 40.800 -0.033 0.000 1.170 61 D HN 0.887 nan 8.370 nan 0.000 0.444 62 A N 1.833 124.536 122.820 -0.194 0.000 2.448 62 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 62 A C -1.540 175.850 177.584 -0.324 0.000 1.080 62 A CA -0.568 51.143 52.037 -0.544 0.000 0.779 62 A CB -0.093 18.753 19.000 -0.258 0.000 1.026 62 A HN 0.623 nan 8.150 nan 0.000 0.499 63 P HA 0.080 nan 4.420 nan 0.000 0.261 63 P C 0.427 177.365 177.300 -0.604 0.000 1.268 63 P CA 0.470 63.261 63.100 -0.515 0.000 0.833 63 P CB 0.255 31.828 31.700 -0.212 0.000 1.231 64 E N -0.985 118.965 120.200 -0.417 0.000 2.489 64 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 64 E C -0.220 176.331 176.600 -0.082 0.000 1.057 64 E CA -0.446 55.837 56.400 -0.194 0.000 0.866 64 E CB -0.785 28.859 29.700 -0.093 0.000 0.916 64 E HN 0.082 nan 8.360 nan 0.000 0.500 65 Y N 2.168 122.499 120.300 0.051 0.000 2.922 65 Y HA -0.280 4.270 4.550 -0.000 0.000 0.220 65 Y C 0.379 176.324 175.900 0.075 0.000 1.086 65 Y CA 0.649 58.797 58.100 0.080 0.000 0.937 65 Y CB -1.935 36.564 38.460 0.065 0.000 1.125 65 Y HN 0.130 nan 8.280 nan 0.000 0.514 66 K N 2.272 122.768 120.400 0.160 0.000 2.378 66 K HA 0.155 4.475 4.320 -0.000 0.000 0.288 66 K C -2.384 174.329 176.600 0.188 0.000 1.057 66 K CA -1.640 54.731 56.287 0.140 0.000 0.971 66 K CB 0.581 33.139 32.500 0.095 0.000 0.975 66 K HN -0.007 nan 8.250 nan 0.000 0.475 67 P HA -0.071 nan 4.420 nan 0.000 0.266 67 P C -0.894 176.563 177.300 0.262 0.000 1.195 67 P CA -0.028 63.188 63.100 0.194 0.000 0.768 67 P CB 0.413 32.184 31.700 0.118 0.000 0.838 68 W N 3.917 125.253 121.300 0.060 0.000 4.011 68 W HA 0.555 5.215 4.660 -0.000 0.000 0.213 68 W C -0.770 175.771 176.519 0.036 0.000 1.060 68 W CA 0.906 58.277 57.345 0.044 0.000 1.775 68 W CB 0.445 29.932 29.460 0.044 0.000 0.793 68 W HN 0.435 nan 8.180 nan 0.000 0.863 69 A N 1.068 123.876 122.820 -0.019 0.000 2.604 69 A HA 0.595 4.915 4.320 -0.000 0.000 0.295 69 A C -2.429 175.131 177.584 -0.039 0.000 1.067 69 A CA -0.587 51.316 52.037 -0.223 0.000 0.683 69 A CB 1.081 19.749 19.000 -0.553 0.000 1.281 69 A HN 0.253 nan 8.150 nan 0.000 0.407 70 L N 1.620 122.804 121.223 -0.066 0.000 2.313 70 L HA 0.771 5.111 4.340 -0.000 0.000 0.283 70 L C -1.189 175.666 176.870 -0.024 0.000 1.013 70 L CA -0.346 54.484 54.840 -0.016 0.000 0.816 70 L CB 1.875 43.924 42.059 -0.017 0.000 1.236 70 L HN 0.519 nan 8.230 nan 0.000 0.419 71 V N 6.143 126.061 119.914 0.007 0.000 2.444 71 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 71 V C -0.275 175.829 176.094 0.017 0.000 1.022 71 V CA -0.630 61.674 62.300 0.007 0.000 0.850 71 V CB 1.466 33.304 31.823 0.025 0.000 0.992 71 V HN 0.487 nan 8.190 nan 0.000 0.426 72 I N 4.299 124.874 120.570 0.008 0.000 2.339 72 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 72 I C 0.049 176.177 176.117 0.019 0.000 0.994 72 I CA -0.198 61.110 61.300 0.013 0.000 1.191 72 I CB 1.559 39.561 38.000 0.003 0.000 1.343 72 I HN 0.793 nan 8.210 nan 0.000 0.458 73 Q N 5.516 125.336 119.800 0.033 0.000 2.372 73 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 73 Q C -0.792 175.234 176.000 0.043 0.000 0.993 73 Q CA -0.709 55.116 55.803 0.038 0.000 0.854 73 Q CB 1.240 30.007 28.738 0.048 0.000 1.231 73 Q HN 0.492 nan 8.270 nan 0.000 0.462 74 D N 1.537 121.956 120.400 0.031 0.000 2.335 74 D HA -0.098 4.542 4.640 -0.000 0.000 0.236 74 D C 1.069 177.396 176.300 0.046 0.000 1.297 74 D CA 0.555 54.573 54.000 0.031 0.000 0.906 74 D CB 0.667 41.479 40.800 0.020 0.000 1.164 74 D HN 0.698 nan 8.370 nan 0.000 0.469 75 S N -0.934 114.793 115.700 0.045 0.000 2.515 75 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 75 S C 1.017 175.640 174.600 0.038 0.000 0.987 75 S CA 0.368 58.601 58.200 0.055 0.000 0.936 75 S CB -0.293 62.938 63.200 0.051 0.000 0.766 75 S HN 0.400 nan 8.310 nan 0.000 0.528 76 N N 0.753 119.470 118.700 0.028 0.000 2.336 76 N HA 0.218 4.958 4.740 -0.000 0.000 0.189 76 N C 1.204 176.725 175.510 0.019 0.000 1.113 76 N CA 0.470 53.532 53.050 0.020 0.000 0.858 76 N CB 0.422 38.918 38.487 0.015 0.000 0.970 76 N HN 0.645 nan 8.380 nan 0.000 0.471 77 G N 1.162 109.977 108.800 0.024 0.000 2.279 77 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 77 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 77 G C 0.062 174.974 174.900 0.020 0.000 1.015 77 G CA -0.297 44.816 45.100 0.021 0.000 0.621 77 G HN 0.283 nan 8.290 nan 0.000 0.506 78 E N 1.562 121.772 120.200 0.017 0.000 2.437 78 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 78 E C 0.348 176.958 176.600 0.015 0.000 1.030 78 E CA 0.201 56.609 56.400 0.014 0.000 0.934 78 E CB 0.331 30.038 29.700 0.010 0.000 0.943 78 E HN 0.444 nan 8.360 nan 0.000 0.444 79 N N 1.521 120.228 118.700 0.012 0.000 2.430 79 N HA 0.321 5.061 4.740 -0.000 0.000 0.298 79 N C -0.969 174.542 175.510 0.002 0.000 1.130 79 N CA -0.671 52.386 53.050 0.011 0.000 0.894 79 N CB 1.225 39.720 38.487 0.013 0.000 1.209 79 N HN 0.213 nan 8.380 nan 0.000 0.503 80 K N 1.653 122.052 120.400 -0.002 0.000 2.507 80 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 80 K C -1.253 175.332 176.600 -0.024 0.000 0.969 80 K CA -0.451 55.828 56.287 -0.013 0.000 0.908 80 K CB 0.298 32.792 32.500 -0.011 0.000 1.127 80 K HN 0.409 nan 8.250 nan 0.000 0.437 81 I N 3.468 124.015 120.570 -0.038 0.000 2.428 81 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 81 I C -0.242 175.823 176.117 -0.086 0.000 0.985 81 I CA -0.143 61.116 61.300 -0.068 0.000 1.260 81 I CB 1.511 39.460 38.000 -0.085 0.000 1.389 81 I HN 0.446 nan 8.210 nan 0.000 0.484 82 K N 6.865 127.198 120.400 -0.111 0.000 2.668 82 K HA 0.394 4.714 4.320 -0.000 0.000 0.246 82 K C -1.315 175.183 176.600 -0.171 0.000 0.976 82 K CA -0.692 55.527 56.287 -0.113 0.000 0.902 82 K CB 0.850 33.306 32.500 -0.073 0.000 1.172 82 K HN 0.426 nan 8.250 nan 0.000 0.452 83 M N 5.065 124.535 119.600 -0.216 0.000 2.246 83 M HA 0.193 4.673 4.480 -0.000 0.000 0.350 83 M C -0.053 176.130 176.300 -0.194 0.000 1.406 83 M CA 0.237 55.352 55.300 -0.309 0.000 1.089 83 M CB -0.297 32.117 32.600 -0.311 0.000 1.782 83 M HN 0.544 nan 8.290 nan 0.000 0.457 84 L N 0.000 121.111 121.223 -0.187 0.000 0.000 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 84 L CA 0.000 54.796 54.840 -0.073 0.000 0.000 84 L CB 0.000 42.042 42.059 -0.028 0.000 0.000 84 L HN 0.000 nan 8.230 nan 0.000 0.000