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 1ycc_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKACE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.751 174.700 0.086 0.000 1.109 -5 T CA 0.000 62.159 62.100 0.098 0.000 1.349 -5 T CB 0.000 68.972 68.868 0.174 0.000 0.612 -4 E N -0.179 120.096 120.200 0.125 0.000 3.083 -4 E HA 0.413 4.781 4.350 0.030 0.000 0.168 -4 E C -1.645 175.045 176.600 0.150 0.000 0.934 -4 E CA -0.264 56.196 56.400 0.099 0.000 1.361 -4 E CB 1.174 30.929 29.700 0.091 0.000 1.032 -4 E HN 0.415 nan 8.360 nan 0.000 0.447 -3 F N 1.340 121.299 119.950 0.015 0.000 2.574 -3 F HA 0.530 5.072 4.527 0.025 0.000 0.313 -3 F C -1.600 174.201 175.800 0.001 0.000 1.130 -3 F CA -0.455 57.553 58.000 0.013 0.000 0.936 -3 F CB 1.225 40.233 39.000 0.014 0.000 1.219 -3 F HN -0.330 nan 8.300 nan 0.000 0.445 -2 K N 4.186 123.854 120.400 -1.219 0.000 2.477 -2 K HA 0.809 5.147 4.320 0.030 0.000 0.255 -2 K C -0.626 175.334 176.600 -1.067 0.000 0.952 -2 K CA -1.102 54.646 56.287 -0.898 0.000 0.826 -2 K CB 2.287 34.551 32.500 -0.393 0.000 1.331 -2 K HN 0.787 nan 8.250 nan 0.000 0.437 2 S N 0.280 116.001 115.700 0.035 0.000 2.422 2 S HA 0.555 5.043 4.470 0.030 0.000 0.298 2 S C 1.352 175.998 174.600 0.077 0.000 1.118 2 S CA 0.672 58.897 58.200 0.042 0.000 1.083 2 S CB 0.910 64.127 63.200 0.029 0.000 0.971 2 S HN 1.551 nan 8.310 nan 0.000 0.478 3 A N 5.937 128.810 122.820 0.088 0.000 1.969 3 A HA -0.016 4.322 4.320 0.030 0.000 0.218 3 A C 2.032 179.699 177.584 0.139 0.000 1.169 3 A CA 1.190 53.319 52.037 0.155 0.000 0.635 3 A CB -0.303 18.781 19.000 0.141 0.000 0.810 3 A HN 0.871 nan 8.150 nan 0.000 0.445 4 K N -0.334 120.110 120.400 0.074 0.000 2.025 4 K HA -0.131 4.207 4.320 0.030 0.000 0.207 4 K C 2.153 178.749 176.600 -0.007 0.000 1.049 4 K CA 1.580 57.886 56.287 0.031 0.000 0.933 4 K CB -0.150 32.362 32.500 0.020 0.000 0.714 4 K HN 0.354 nan 8.250 nan 0.000 0.438 5 K N 0.821 121.228 120.400 0.013 0.000 2.103 5 K HA -0.130 4.208 4.320 0.030 0.000 0.207 5 K C 2.092 178.686 176.600 -0.009 0.000 1.048 5 K CA 1.633 57.922 56.287 0.003 0.000 0.930 5 K CB -0.490 32.023 32.500 0.021 0.000 0.716 5 K HN 0.265 nan 8.250 nan 0.000 0.444 6 G N -0.161 108.652 108.800 0.022 0.000 2.422 6 G HA2 -0.248 3.730 3.960 0.030 0.000 0.218 6 G HA3 -0.248 3.730 3.960 0.030 0.000 0.218 6 G C 1.564 176.341 174.900 -0.205 0.000 1.146 6 G CA 0.864 45.996 45.100 0.054 0.000 0.769 6 G HN 0.430 nan 8.290 nan 0.000 0.547 7 A N 0.825 123.358 122.820 -0.479 0.000 1.902 7 A HA -0.049 4.289 4.320 0.030 0.000 0.217 7 A C 2.656 179.992 177.584 -0.412 0.000 1.181 7 A CA 2.764 54.199 52.037 -1.003 0.000 0.623 7 A CB -1.063 17.566 19.000 -0.618 0.000 0.818 7 A HN 0.559 nan 8.150 nan 0.000 0.443 8 T N -2.778 111.659 114.554 -0.196 0.000 2.985 8 T HA 0.011 4.379 4.350 0.030 0.000 0.266 8 T C 1.703 176.371 174.700 -0.053 0.000 1.076 8 T CA 1.222 63.268 62.100 -0.090 0.000 1.135 8 T CB -0.289 68.548 68.868 -0.052 0.000 0.890 8 T HN 0.090 nan 8.240 nan 0.000 0.480 9 L N 0.121 121.316 121.223 -0.045 0.000 2.027 9 L HA 0.199 4.558 4.340 0.030 0.000 0.206 9 L C 2.207 179.072 176.870 -0.008 0.000 1.074 9 L CA 1.445 56.282 54.840 -0.004 0.000 0.745 9 L CB -0.983 41.097 42.059 0.035 0.000 0.898 9 L HN 0.309 nan 8.230 nan 0.000 0.433 10 F N 0.386 120.241 119.950 -0.158 0.000 2.065 10 F HA -0.324 4.220 4.527 0.029 0.000 0.298 10 F C 2.409 178.151 175.800 -0.097 0.000 1.112 10 F CA 2.002 59.925 58.000 -0.128 0.000 1.212 10 F CB -0.188 38.725 39.000 -0.146 0.000 0.975 10 F HN -0.013 nan 8.300 nan 0.000 0.476 11 K N -0.702 119.732 120.400 0.056 0.000 2.009 11 K HA -0.186 4.152 4.320 0.030 0.000 0.210 11 K C 2.054 178.610 176.600 -0.074 0.000 1.049 11 K CA 2.258 58.550 56.287 0.008 0.000 0.929 11 K CB -0.726 31.786 32.500 0.020 0.000 0.714 11 K HN 0.473 nan 8.250 nan 0.000 0.440 12 T N -1.017 113.498 114.554 -0.064 0.000 2.985 12 T HA 0.022 4.390 4.350 0.030 0.000 0.266 12 T C 1.722 176.378 174.700 -0.073 0.000 1.076 12 T CA 0.504 62.572 62.100 -0.053 0.000 1.135 12 T CB 0.123 68.978 68.868 -0.023 0.000 0.890 12 T HN 0.066 nan 8.240 nan 0.000 0.480 13 R N -0.499 119.923 120.500 -0.131 0.000 2.369 13 R HA 0.358 4.716 4.340 0.030 0.000 0.210 13 R C 1.720 177.820 176.300 -0.334 0.000 0.881 13 R CA 0.582 56.602 56.100 -0.133 0.000 1.031 13 R CB -0.139 30.133 30.300 -0.045 0.000 1.184 13 R HN 0.472 nan 8.270 nan 0.000 0.581 14 C N -0.060 118.905 119.300 -0.558 0.000 3.123 14 C HA 0.229 4.707 4.460 0.030 0.000 0.399 14 C C 2.221 176.790 174.990 -0.702 0.000 1.320 14 C CA -0.498 58.065 59.018 -0.759 0.000 1.949 14 C CB -0.653 26.378 27.740 -1.181 0.000 2.692 14 C HN 0.229 nan 8.230 nan 0.000 0.623 15 L N 2.015 122.814 121.223 -0.707 0.000 2.187 15 L HA -0.177 4.181 4.340 0.030 0.000 0.213 15 L C 2.656 179.451 176.870 -0.125 0.000 1.100 15 L CA 1.856 56.523 54.840 -0.287 0.000 0.765 15 L CB -0.745 41.263 42.059 -0.085 0.000 0.904 15 L HN 0.476 nan 8.230 nan 0.000 0.437 16 Q N -1.570 118.141 119.800 -0.148 0.000 2.181 16 Q HA -0.222 4.136 4.340 0.030 0.000 0.205 16 Q C 1.659 177.603 176.000 -0.094 0.000 0.980 16 Q CA 2.086 57.837 55.803 -0.087 0.000 0.862 16 Q CB -0.050 28.644 28.738 -0.074 0.000 0.905 16 Q HN 0.676 nan 8.270 nan 0.000 0.429 17 C N -0.487 118.726 119.300 -0.146 0.000 3.364 17 C HA 0.368 4.846 4.460 0.030 0.000 0.340 17 C C 0.209 175.008 174.990 -0.318 0.000 1.336 17 C CA -0.562 58.316 59.018 -0.233 0.000 1.778 17 C CB -0.070 27.474 27.740 -0.326 0.000 2.398 17 C HN 0.432 nan 8.230 nan 0.000 0.667 18 H N 0.204 119.246 119.070 -0.046 0.000 2.895 18 H HA 0.437 5.011 4.556 0.030 0.000 0.373 18 H C -0.482 174.972 175.328 0.210 0.000 1.174 18 H CA 0.203 56.287 56.048 0.060 0.000 1.144 18 H CB 1.955 31.770 29.762 0.088 0.000 1.793 18 H HN 0.217 nan 8.280 nan 0.000 0.551 19 T N -1.676 113.084 114.554 0.343 0.000 2.940 19 T HA 0.419 4.787 4.350 0.030 0.000 0.288 19 T C 1.017 175.839 174.700 0.203 0.000 1.033 19 T CA -0.507 61.754 62.100 0.268 0.000 1.033 19 T CB 1.465 70.418 68.868 0.142 0.000 1.079 19 T HN 0.390 nan 8.240 nan 0.000 0.496 20 V N -2.140 117.822 119.914 0.080 0.000 3.612 20 V HA 0.302 4.440 4.120 0.030 0.000 0.268 20 V C 0.753 176.919 176.094 0.119 0.000 1.365 20 V CA -0.214 62.079 62.300 -0.012 0.000 1.044 20 V CB -0.507 31.146 31.823 -0.283 0.000 0.820 20 V HN 0.970 nan 8.190 nan 0.000 0.444 21 E N 2.322 122.556 120.200 0.057 0.000 2.383 21 E HA 0.126 4.494 4.350 0.030 0.000 0.264 21 E C -0.182 176.277 176.600 -0.234 0.000 1.050 21 E CA -0.602 55.781 56.400 -0.028 0.000 0.896 21 E CB 1.333 31.005 29.700 -0.047 0.000 0.982 21 E HN 0.493 nan 8.360 nan 0.000 0.424 22 K N 0.888 120.866 120.400 -0.702 0.000 2.416 22 K HA 0.185 4.523 4.320 0.030 0.000 0.283 22 K C 0.788 177.208 176.600 -0.300 0.000 1.037 22 K CA 0.937 56.770 56.287 -0.757 0.000 0.995 22 K CB -0.090 31.933 32.500 -0.796 0.000 0.938 22 K HN 0.774 nan 8.250 nan 0.000 0.475 23 G N 2.357 111.044 108.800 -0.188 0.000 2.157 23 G HA2 -0.218 3.760 3.960 0.030 0.000 0.248 23 G HA3 -0.218 3.760 3.960 0.030 0.000 0.248 23 G C 0.379 175.221 174.900 -0.097 0.000 0.979 23 G CA -0.140 44.888 45.100 -0.121 0.000 0.650 23 G HN 1.004 nan 8.290 nan 0.000 0.529 24 G N 0.570 109.314 108.800 -0.092 0.000 2.444 24 G HA2 0.657 4.635 3.960 0.030 0.000 0.268 24 G HA3 0.657 4.635 3.960 0.030 0.000 0.268 24 G C -1.541 173.309 174.900 -0.084 0.000 1.203 24 G CA -0.380 44.689 45.100 -0.052 0.000 0.835 24 G HN 0.309 nan 8.290 nan 0.000 0.543 25 P HA 0.213 nan 4.420 nan 0.000 0.278 25 P C -0.575 176.699 177.300 -0.044 0.000 1.258 25 P CA -0.584 62.456 63.100 -0.100 0.000 0.811 25 P CB 1.039 32.719 31.700 -0.033 0.000 1.063 26 H N 0.801 119.900 119.070 0.048 0.000 2.790 26 H HA 0.230 4.804 4.556 0.030 0.000 0.358 26 H C 0.887 176.245 175.328 0.049 0.000 1.103 26 H CA 0.415 56.498 56.048 0.059 0.000 1.426 26 H CB 0.781 30.637 29.762 0.157 0.000 1.424 26 H HN 0.392 nan 8.280 nan 0.000 0.599 27 K N 0.961 121.456 120.400 0.159 0.000 3.064 27 K HA 0.215 4.553 4.320 0.030 0.000 0.289 27 K C 1.737 178.385 176.600 0.079 0.000 0.975 27 K CA -0.583 55.751 56.287 0.078 0.000 1.380 27 K CB 0.086 32.601 32.500 0.025 0.000 3.395 27 K HN 0.093 nan 8.250 nan 0.000 1.073 28 V N 1.603 121.514 119.914 -0.004 0.000 2.287 28 V HA -0.152 3.986 4.120 0.030 0.000 0.248 28 V C 1.278 177.378 176.094 0.009 0.000 1.053 28 V CA 1.998 64.294 62.300 -0.007 0.000 1.027 28 V CB -0.646 31.140 31.823 -0.060 0.000 0.646 28 V HN 0.689 nan 8.190 nan 0.000 0.447 29 G N -0.030 108.612 108.800 -0.264 0.000 2.461 29 G HA2 0.576 4.554 3.960 0.030 0.000 0.329 29 G HA3 0.576 4.554 3.960 0.030 0.000 0.329 29 G C -2.906 171.702 174.900 -0.487 0.000 1.170 29 G CA -1.252 43.521 45.100 -0.545 0.000 0.935 29 G HN 0.204 nan 8.290 nan 0.000 0.492 30 P HA 0.054 nan 4.420 nan 0.000 0.274 30 P C -0.159 177.224 177.300 0.139 0.000 1.231 30 P CA -0.653 62.121 63.100 -0.543 0.000 0.790 30 P CB 0.863 32.030 31.700 -0.889 0.000 0.951 31 N N 2.227 121.179 118.700 0.421 0.000 2.412 31 N HA -0.030 4.728 4.740 0.030 0.000 0.254 31 N C 0.354 175.952 175.510 0.148 0.000 1.232 31 N CA 0.156 53.346 53.050 0.233 0.000 0.880 31 N CB 0.287 38.843 38.487 0.114 0.000 1.076 31 N HN 0.336 nan 8.380 nan 0.000 0.458 32 L N 2.253 123.520 121.223 0.072 0.000 2.667 32 L HA 0.123 4.481 4.340 0.030 0.000 0.232 32 L C 0.590 177.425 176.870 -0.058 0.000 1.138 32 L CA -0.405 54.398 54.840 -0.062 0.000 0.921 32 L CB -0.632 41.309 42.059 -0.196 0.000 1.180 32 L HN 0.602 nan 8.230 nan 0.000 0.487 33 H N 0.766 119.800 119.070 -0.059 0.000 3.064 33 H HA 0.187 4.762 4.556 0.031 0.000 0.329 33 H C 1.329 176.633 175.328 -0.040 0.000 1.020 33 H CA 1.182 57.197 56.048 -0.056 0.000 1.402 33 H CB 0.674 30.414 29.762 -0.036 0.000 1.379 33 H HN 0.281 nan 8.280 nan 0.000 0.594 34 G N 3.965 112.601 108.800 -0.273 0.000 2.168 34 G HA2 -0.359 3.619 3.960 0.030 0.000 0.257 34 G HA3 -0.359 3.619 3.960 0.030 0.000 0.257 34 G C 1.213 176.058 174.900 -0.091 0.000 0.997 34 G CA 0.641 45.673 45.100 -0.115 0.000 0.708 34 G HN 0.681 nan 8.290 nan 0.000 0.520 35 I N -0.364 120.076 120.570 -0.217 0.000 2.286 35 I HA 0.168 4.356 4.170 0.030 0.000 0.248 35 I C 1.219 177.136 176.117 -0.333 0.000 1.115 35 I CA 0.601 61.692 61.300 -0.349 0.000 1.392 35 I CB -0.142 37.473 38.000 -0.641 0.000 1.065 35 I HN 0.165 nan 8.210 nan 0.000 0.418 36 F N 1.575 121.473 119.950 -0.087 0.000 2.543 36 F HA 0.369 4.912 4.527 0.026 0.000 0.375 36 F C 1.620 177.401 175.800 -0.031 0.000 1.075 36 F CA 0.573 58.542 58.000 -0.051 0.000 1.225 36 F CB -0.021 38.914 39.000 -0.108 0.000 1.099 36 F HN 0.231 nan 8.300 nan 0.000 0.561 37 G N 2.375 111.269 108.800 0.157 0.000 2.225 37 G HA2 -0.316 3.662 3.960 0.030 0.000 0.254 37 G HA3 -0.316 3.662 3.960 0.030 0.000 0.254 37 G C 0.510 175.384 174.900 -0.043 0.000 0.988 37 G CA 0.140 45.260 45.100 0.034 0.000 0.625 37 G HN 0.750 nan 8.290 nan 0.000 0.527 38 R N 0.356 120.857 120.500 0.001 0.000 2.573 38 R HA 0.630 4.988 4.340 0.030 0.000 0.272 38 R C 0.075 176.352 176.300 -0.039 0.000 1.009 38 R CA -0.563 55.550 56.100 0.022 0.000 1.059 38 R CB 0.488 30.836 30.300 0.079 0.000 1.112 38 R HN 0.396 nan 8.270 nan 0.000 0.517 39 H N -0.172 118.890 119.070 -0.014 0.000 2.495 39 H HA 0.166 4.739 4.556 0.028 0.000 0.350 39 H C -0.052 175.222 175.328 -0.089 0.000 1.202 39 H CA 0.183 56.147 56.048 -0.141 0.000 1.322 39 H CB 1.317 30.991 29.762 -0.147 0.000 1.544 39 H HN 0.736 nan 8.280 nan 0.000 0.565 40 S N 0.367 115.993 115.700 -0.123 0.000 2.572 40 S HA 0.297 4.785 4.470 0.030 0.000 0.279 40 S C 1.256 175.720 174.600 -0.227 0.000 1.341 40 S CA -0.107 58.083 58.200 -0.018 0.000 1.043 40 S CB 0.429 63.546 63.200 -0.139 0.000 0.887 40 S HN 1.198 nan 8.310 nan 0.000 0.516 41 G N 1.583 110.023 108.800 -0.600 0.000 2.160 41 G HA2 -0.190 3.788 3.960 0.030 0.000 0.244 41 G HA3 -0.190 3.788 3.960 0.030 0.000 0.244 41 G C 0.367 174.917 174.900 -0.583 0.000 1.022 41 G CA 0.321 44.646 45.100 -1.292 0.000 0.741 41 G HN 0.683 nan 8.290 nan 0.000 0.508 42 Q N -1.173 118.530 119.800 -0.162 0.000 2.164 42 Q HA 0.468 4.826 4.340 0.030 0.000 0.226 42 Q C 1.212 177.337 176.000 0.208 0.000 0.813 42 Q CA 0.571 56.417 55.803 0.072 0.000 0.978 42 Q CB 1.020 29.795 28.738 0.062 0.000 1.149 42 Q HN 1.061 nan 8.270 nan 0.000 0.489 43 A N 2.578 125.602 122.820 0.341 0.000 2.492 43 A HA 0.173 4.511 4.320 0.030 0.000 0.254 43 A C 0.342 178.135 177.584 0.348 0.000 1.091 43 A CA -0.160 52.075 52.037 0.331 0.000 0.768 43 A CB -0.043 19.147 19.000 0.316 0.000 1.028 43 A HN 0.236 nan 8.150 nan 0.000 0.498 44 E N 1.924 122.300 120.200 0.293 0.000 2.343 44 E HA 0.502 4.870 4.350 0.030 0.000 0.269 44 E C 0.767 177.572 176.600 0.342 0.000 1.047 44 E CA -0.332 56.222 56.400 0.256 0.000 0.874 44 E CB 0.658 30.459 29.700 0.168 0.000 1.033 44 E HN 1.494 nan 8.360 nan 0.000 0.409 45 G N 1.350 110.290 108.800 0.233 0.000 2.157 45 G HA2 -0.318 3.660 3.960 0.030 0.000 0.248 45 G HA3 -0.318 3.660 3.960 0.030 0.000 0.248 45 G C -0.667 174.334 174.900 0.169 0.000 0.979 45 G CA 0.387 45.617 45.100 0.218 0.000 0.650 45 G HN 0.593 nan 8.290 nan 0.000 0.529 46 Y N 0.969 121.195 120.300 -0.123 0.000 2.393 46 Y HA 0.653 5.221 4.550 0.030 0.000 0.341 46 Y C 0.351 176.078 175.900 -0.289 0.000 0.988 46 Y CA -0.656 57.192 58.100 -0.420 0.000 1.078 46 Y CB 2.189 40.061 38.460 -0.979 0.000 1.203 46 Y HN 0.223 nan 8.280 nan 0.000 0.453 47 S N 6.543 121.625 115.700 -1.030 0.000 3.363 47 S HA 0.308 4.796 4.470 0.030 0.000 0.267 47 S C -0.905 173.395 174.600 -0.500 0.000 1.288 47 S CA -0.337 57.512 58.200 -0.585 0.000 0.948 47 S CB -1.006 61.945 63.200 -0.414 0.000 1.397 47 S HN 0.565 nan 8.310 nan 0.000 0.493 48 Y N 2.464 122.752 120.300 -0.019 0.000 2.330 48 Y HA 0.192 4.761 4.550 0.032 0.000 0.341 48 Y C 1.805 177.748 175.900 0.071 0.000 1.278 48 Y CA -0.016 58.187 58.100 0.171 0.000 1.453 48 Y CB 0.382 38.956 38.460 0.191 0.000 1.342 48 Y HN 0.558 nan 8.280 nan 0.000 0.590 49 T N -2.173 112.552 114.554 0.284 0.000 2.860 49 T HA 0.039 4.407 4.350 0.030 0.000 0.299 49 T C 0.660 175.445 174.700 0.141 0.000 1.045 49 T CA -0.684 61.518 62.100 0.170 0.000 1.071 49 T CB 0.754 69.715 68.868 0.154 0.000 0.985 49 T HN 0.559 nan 8.240 nan 0.000 0.537 50 D N 1.350 121.801 120.400 0.085 0.000 2.104 50 D HA -0.091 4.567 4.640 0.030 0.000 0.194 50 D C 2.378 178.704 176.300 0.042 0.000 0.994 50 D CA 1.836 55.868 54.000 0.052 0.000 0.830 50 D CB -0.831 39.989 40.800 0.033 0.000 0.959 50 D HN 0.772 nan 8.370 nan 0.000 0.452 51 A N 1.202 124.055 122.820 0.056 0.000 1.892 51 A HA -0.271 4.067 4.320 0.030 0.000 0.218 51 A C 2.033 179.643 177.584 0.044 0.000 1.188 51 A CA 2.034 54.100 52.037 0.049 0.000 0.631 51 A CB -0.781 18.263 19.000 0.074 0.000 0.822 51 A HN 0.287 nan 8.150 nan 0.000 0.447 52 N N 0.334 119.086 118.700 0.087 0.000 2.106 52 N HA -0.121 4.638 4.740 0.030 0.000 0.188 52 N C 1.778 177.257 175.510 -0.051 0.000 1.029 52 N CA 1.799 54.888 53.050 0.064 0.000 0.848 52 N CB -0.314 38.281 38.487 0.180 0.000 1.007 52 N HN 0.533 nan 8.380 nan 0.000 0.423 53 I N 1.017 121.546 120.570 -0.069 0.000 2.208 53 I HA -0.232 3.956 4.170 0.030 0.000 0.245 53 I C 2.001 178.057 176.117 -0.102 0.000 1.097 53 I CA 1.139 62.364 61.300 -0.124 0.000 1.363 53 I CB -0.188 37.772 38.000 -0.066 0.000 1.051 53 I HN 0.150 nan 8.210 nan 0.000 0.413 54 K N 0.617 120.976 120.400 -0.069 0.000 2.365 54 K HA -0.103 4.235 4.320 0.030 0.000 0.197 54 K C 1.914 178.463 176.600 -0.085 0.000 1.042 54 K CA 0.428 56.675 56.287 -0.068 0.000 0.987 54 K CB 0.021 32.495 32.500 -0.044 0.000 0.779 54 K HN 0.135 nan 8.250 nan 0.000 0.484 55 K N 1.892 122.235 120.400 -0.095 0.000 2.217 55 K HA -0.087 4.251 4.320 0.030 0.000 0.202 55 K C 0.611 177.118 176.600 -0.156 0.000 1.051 55 K CA 0.756 56.967 56.287 -0.127 0.000 0.952 55 K CB -0.256 32.170 32.500 -0.123 0.000 0.736 55 K HN 0.140 nan 8.250 nan 0.000 0.453 56 N N 0.404 119.011 118.700 -0.156 0.000 2.707 56 N HA -0.162 4.596 4.740 0.030 0.000 0.253 56 N C -1.189 174.232 175.510 -0.148 0.000 0.998 56 N CA 0.190 53.155 53.050 -0.141 0.000 0.751 56 N CB -0.595 37.812 38.487 -0.134 0.000 0.920 56 N HN 0.031 nan 8.380 nan 0.000 0.539 57 V N 1.494 121.194 119.914 -0.356 0.000 2.655 57 V HA 0.035 4.173 4.120 0.030 0.000 0.300 57 V C 0.963 176.645 176.094 -0.686 0.000 1.044 57 V CA 0.015 61.971 62.300 -0.573 0.000 1.095 57 V CB 1.454 32.639 31.823 -1.063 0.000 0.952 57 V HN 0.245 nan 8.190 nan 0.000 0.485 58 L N 5.906 126.830 121.223 -0.499 0.000 2.260 58 L HA 0.391 4.749 4.340 0.030 0.000 0.289 58 L C -0.701 175.937 176.870 -0.387 0.000 1.057 58 L CA -0.155 54.351 54.840 -0.556 0.000 0.811 58 L CB 0.734 42.485 42.059 -0.513 0.000 1.184 58 L HN 0.767 nan 8.230 nan 0.000 0.429 59 W N 5.504 126.686 121.300 -0.197 0.000 2.437 59 W HA 0.246 4.926 4.660 0.033 0.000 0.312 59 W C 0.149 176.658 176.519 -0.016 0.000 1.242 59 W CA -0.602 56.645 57.345 -0.164 0.000 1.340 59 W CB 0.691 29.967 29.460 -0.305 0.000 1.327 59 W HN 0.564 nan 8.180 nan 0.000 0.476 60 D N -0.140 120.443 120.400 0.304 0.000 2.490 60 D HA 0.166 4.824 4.640 0.030 0.000 0.232 60 D C 0.799 177.236 176.300 0.228 0.000 1.053 60 D CA -0.823 53.321 54.000 0.240 0.000 0.914 60 D CB 0.960 41.808 40.800 0.079 0.000 1.431 60 D HN 0.543 nan 8.370 nan 0.000 0.483 61 E N 0.652 120.840 120.200 -0.019 0.000 2.284 61 E HA -0.312 4.056 4.350 0.030 0.000 0.200 61 E C 0.723 177.134 176.600 -0.315 0.000 1.008 61 E CA 1.264 57.448 56.400 -0.360 0.000 0.829 61 E CB -0.376 28.780 29.700 -0.906 0.000 0.744 61 E HN 0.318 nan 8.360 nan 0.000 0.491 62 N N 0.534 119.174 118.700 -0.101 0.000 2.251 62 N HA -0.068 4.690 4.740 0.030 0.000 0.181 62 N C 1.459 176.994 175.510 0.042 0.000 1.019 62 N CA 0.778 53.829 53.050 0.003 0.000 0.862 62 N CB -0.398 38.119 38.487 0.050 0.000 0.992 62 N HN 0.189 nan 8.380 nan 0.000 0.429 63 N N 0.721 119.458 118.700 0.062 0.000 2.120 63 N HA -0.111 4.648 4.740 0.030 0.000 0.188 63 N C 1.665 177.216 175.510 0.069 0.000 1.024 63 N CA 0.789 53.864 53.050 0.041 0.000 0.852 63 N CB -0.071 38.468 38.487 0.086 0.000 1.003 63 N HN 0.132 nan 8.380 nan 0.000 0.424 64 M N 0.600 120.331 119.600 0.218 0.000 2.149 64 M HA -0.122 4.376 4.480 0.030 0.000 0.261 64 M C 2.248 178.615 176.300 0.111 0.000 1.064 64 M CA 1.354 56.773 55.300 0.198 0.000 1.102 64 M CB -0.482 32.195 32.600 0.129 0.000 1.369 64 M HN -0.032 nan 8.290 nan 0.000 0.408 65 S N -0.698 115.039 115.700 0.062 0.000 2.368 65 S HA -0.155 4.333 4.470 0.030 0.000 0.224 65 S C 1.792 176.424 174.600 0.053 0.000 1.029 65 S CA 1.754 59.999 58.200 0.076 0.000 0.988 65 S CB -0.228 63.046 63.200 0.122 0.000 0.838 65 S HN 0.622 nan 8.310 nan 0.000 0.462 66 E N -0.427 119.773 120.200 0.001 0.000 2.072 66 E HA -0.044 4.324 4.350 0.030 0.000 0.190 66 E C 1.656 178.204 176.600 -0.086 0.000 0.982 66 E CA 1.116 57.498 56.400 -0.031 0.000 0.803 66 E CB -0.354 29.316 29.700 -0.050 0.000 0.755 66 E HN 0.740 nan 8.360 nan 0.000 0.453 67 Y N 0.908 120.979 120.300 -0.382 0.000 2.070 67 Y HA -0.263 4.302 4.550 0.025 0.000 0.280 67 Y C 1.756 177.680 175.900 0.039 0.000 1.148 67 Y CA 1.569 59.536 58.100 -0.221 0.000 1.125 67 Y CB -0.090 38.333 38.460 -0.062 0.000 0.975 67 Y HN -0.020 nan 8.280 nan 0.000 0.492 68 L N -0.300 120.874 121.223 -0.082 0.000 2.353 68 L HA -0.224 4.134 4.340 0.030 0.000 0.220 68 L C 2.160 179.055 176.870 0.042 0.000 1.133 68 L CA 1.424 56.242 54.840 -0.037 0.000 0.798 68 L CB -0.789 41.299 42.059 0.050 0.000 0.922 68 L HN 0.332 nan 8.230 nan 0.000 0.445 69 T N -0.888 113.680 114.554 0.022 0.000 2.821 69 T HA -0.115 4.253 4.350 0.030 0.000 0.267 69 T C 0.995 175.690 174.700 -0.009 0.000 1.046 69 T CA 1.090 63.206 62.100 0.026 0.000 1.139 69 T CB -0.085 68.811 68.868 0.048 0.000 0.871 69 T HN 0.194 nan 8.240 nan 0.000 0.454 70 N N 0.663 119.361 118.700 -0.003 0.000 3.570 70 N HA 0.184 4.942 4.740 0.030 0.000 0.193 70 N C -3.265 172.277 175.510 0.053 0.000 1.465 70 N CA -0.806 52.243 53.050 -0.001 0.000 0.791 70 N CB 1.221 39.727 38.487 0.033 0.000 1.677 70 N HN -0.039 nan 8.380 nan 0.000 0.678 74 Y N 1.413 121.805 120.300 0.152 0.000 2.220 74 Y HA 0.356 4.915 4.550 0.015 0.000 0.291 74 Y C 0.340 176.351 175.900 0.184 0.000 1.129 74 Y CA 1.726 59.947 58.100 0.201 0.000 1.161 74 Y CB 0.506 39.181 38.460 0.358 0.000 0.997 74 Y HN 0.011 nan 8.280 nan 0.000 0.522 75 I N 2.424 123.148 120.570 0.258 0.000 2.668 75 I HA 0.285 4.473 4.170 0.030 0.000 0.276 75 I C -2.686 173.518 176.117 0.145 0.000 1.139 75 I CA -2.089 59.307 61.300 0.160 0.000 1.133 75 I CB 0.982 39.135 38.000 0.255 0.000 1.327 75 I HN -0.087 nan 8.210 nan 0.000 0.520 76 P HA 0.183 nan 4.420 nan 0.000 0.271 76 P C 1.014 178.355 177.300 0.069 0.000 1.226 76 P CA 0.631 63.770 63.100 0.066 0.000 0.765 76 P CB 0.933 32.652 31.700 0.031 0.000 0.835 77 G N 1.325 110.174 108.800 0.081 0.000 2.176 77 G HA2 -0.220 3.758 3.960 0.030 0.000 0.232 77 G HA3 -0.220 3.758 3.960 0.030 0.000 0.232 77 G C 0.446 175.412 174.900 0.111 0.000 0.986 77 G CA 0.099 45.247 45.100 0.080 0.000 0.643 77 G HN 0.782 nan 8.290 nan 0.000 0.522 78 T N 0.715 115.361 114.554 0.153 0.000 2.926 78 T HA 0.427 4.795 4.350 0.030 0.000 0.307 78 T C 1.677 176.480 174.700 0.173 0.000 1.059 78 T CA 0.951 63.172 62.100 0.202 0.000 1.122 78 T CB 0.483 69.532 68.868 0.300 0.000 0.972 78 T HN 0.567 nan 8.240 nan 0.000 0.545 79 K N 4.029 124.533 120.400 0.173 0.000 2.417 79 K HA 0.179 4.517 4.320 0.030 0.000 0.196 79 K C 0.850 177.536 176.600 0.142 0.000 1.023 79 K CA -0.229 56.140 56.287 0.136 0.000 1.122 79 K CB -0.093 32.475 32.500 0.114 0.000 0.850 79 K HN 0.583 nan 8.250 nan 0.000 0.521 80 M N 2.347 122.061 119.600 0.191 0.000 2.350 80 M HA 0.135 4.633 4.480 0.030 0.000 0.338 80 M C -0.427 175.973 176.300 0.167 0.000 1.559 80 M CA 0.013 55.426 55.300 0.188 0.000 1.217 80 M CB 0.596 33.355 32.600 0.266 0.000 1.808 80 M HN 0.244 nan 8.290 nan 0.000 0.458 81 A N 6.801 129.701 122.820 0.133 0.000 3.056 81 A HA 0.341 4.679 4.320 0.030 0.000 0.274 81 A C -0.987 176.701 177.584 0.173 0.000 1.661 81 A CA -0.314 51.793 52.037 0.116 0.000 1.363 81 A CB -0.769 18.275 19.000 0.074 0.000 1.139 81 A HN 0.850 nan 8.150 nan 0.000 0.598 82 F N 0.836 120.781 119.950 -0.008 0.000 2.562 82 F HA 0.540 5.084 4.527 0.028 0.000 0.319 82 F C 0.954 176.729 175.800 -0.042 0.000 1.154 82 F CA -0.251 57.729 58.000 -0.033 0.000 0.931 82 F CB 1.449 40.419 39.000 -0.049 0.000 1.198 82 F HN 0.320 nan 8.300 nan 0.000 0.444 83 G N 2.954 111.389 108.800 -0.608 0.000 2.418 83 G HA2 0.338 4.316 3.960 0.030 0.000 0.217 83 G HA3 0.338 4.316 3.960 0.030 0.000 0.217 83 G C 0.577 175.107 174.900 -0.616 0.000 1.158 83 G CA 0.660 45.461 45.100 -0.498 0.000 0.771 83 G HN 1.547 nan 8.290 nan 0.000 0.545 84 G N -1.817 106.230 108.800 -1.255 0.000 2.334 84 G HA2 0.206 4.184 3.960 0.030 0.000 0.566 84 G HA3 0.206 4.184 3.960 0.030 0.000 0.566 84 G C -1.379 173.299 174.900 -0.371 0.000 1.413 84 G CA -0.844 43.899 45.100 -0.594 0.000 0.993 84 G HN 0.494 nan 8.290 nan 0.000 0.642 85 L N 1.508 122.720 121.223 -0.019 0.000 2.337 85 L HA 0.356 4.714 4.340 0.030 0.000 0.269 85 L C 1.146 178.036 176.870 0.035 0.000 1.018 85 L CA -1.073 53.810 54.840 0.071 0.000 0.876 85 L CB 1.419 43.596 42.059 0.196 0.000 1.236 85 L HN 0.527 nan 8.230 nan 0.000 0.436 86 K N 1.319 121.720 120.400 0.001 0.000 2.217 86 K HA 0.021 4.359 4.320 0.030 0.000 0.202 86 K C 0.285 176.899 176.600 0.024 0.000 1.051 86 K CA 0.827 57.118 56.287 0.006 0.000 0.952 86 K CB -0.073 32.421 32.500 -0.010 0.000 0.736 86 K HN 0.382 nan 8.250 nan 0.000 0.453 87 K N 1.672 122.091 120.400 0.031 0.000 2.258 87 K HA 0.064 4.402 4.320 0.030 0.000 0.284 87 K C 0.990 177.621 176.600 0.051 0.000 1.051 87 K CA -0.107 56.201 56.287 0.035 0.000 0.923 87 K CB 1.318 33.836 32.500 0.030 0.000 1.046 87 K HN 0.069 nan 8.250 nan 0.000 0.474 88 E N 3.708 123.938 120.200 0.049 0.000 2.118 88 E HA -0.279 4.089 4.350 0.030 0.000 0.195 88 E C 1.219 177.856 176.600 0.061 0.000 0.992 88 E CA 1.789 58.227 56.400 0.063 0.000 0.804 88 E CB 0.246 29.976 29.700 0.050 0.000 0.741 88 E HN 0.543 nan 8.360 nan 0.000 0.458 89 K N 0.194 120.618 120.400 0.041 0.000 2.097 89 K HA -0.148 4.190 4.320 0.030 0.000 0.206 89 K C 1.680 178.312 176.600 0.053 0.000 1.049 89 K CA 1.686 57.992 56.287 0.032 0.000 0.933 89 K CB -0.060 32.451 32.500 0.017 0.000 0.717 89 K HN -0.004 nan 8.250 nan 0.000 0.442 90 D N 1.183 121.620 120.400 0.061 0.000 2.097 90 D HA -0.088 4.570 4.640 0.030 0.000 0.195 90 D C 2.091 178.455 176.300 0.106 0.000 0.989 90 D CA 1.129 55.175 54.000 0.075 0.000 0.827 90 D CB -0.118 40.724 40.800 0.070 0.000 0.966 90 D HN 0.251 nan 8.370 nan 0.000 0.456 91 R N 0.519 121.091 120.500 0.119 0.000 2.091 91 R HA -0.096 4.262 4.340 0.030 0.000 0.238 91 R C 1.932 178.365 176.300 0.221 0.000 1.136 91 R CA 1.002 57.195 56.100 0.155 0.000 0.959 91 R CB -0.333 30.056 30.300 0.149 0.000 0.856 91 R HN 0.202 nan 8.270 nan 0.000 0.437 92 N N 0.884 119.712 118.700 0.213 0.000 2.084 92 N HA -0.143 4.615 4.740 0.030 0.000 0.190 92 N C 1.307 176.955 175.510 0.230 0.000 1.030 92 N CA 1.356 54.567 53.050 0.269 0.000 0.849 92 N CB -0.499 37.995 38.487 0.013 0.000 1.012 92 N HN 0.172 nan 8.380 nan 0.000 0.423 93 D N 0.838 121.321 120.400 0.140 0.000 2.103 93 D HA -0.147 4.511 4.640 0.030 0.000 0.190 93 D C 2.096 178.503 176.300 0.179 0.000 0.997 93 D CA 0.644 54.721 54.000 0.128 0.000 0.833 93 D CB -0.543 40.308 40.800 0.085 0.000 0.961 93 D HN 0.121 nan 8.370 nan 0.000 0.447 94 L N 0.815 122.145 121.223 0.178 0.000 2.017 94 L HA -0.108 4.250 4.340 0.030 0.000 0.208 94 L C 2.236 179.246 176.870 0.234 0.000 1.073 94 L CA 1.374 56.341 54.840 0.212 0.000 0.745 94 L CB -0.449 41.713 42.059 0.171 0.000 0.894 94 L HN 0.024 nan 8.230 nan 0.000 0.432 95 I N -1.076 119.614 120.570 0.201 0.000 2.361 95 I HA -0.292 3.896 4.170 0.030 0.000 0.251 95 I C 2.170 178.337 176.117 0.083 0.000 1.133 95 I CA 1.495 62.866 61.300 0.120 0.000 1.413 95 I CB -0.722 37.271 38.000 -0.011 0.000 1.073 95 I HN 0.305 nan 8.210 nan 0.000 0.424 96 T N 0.063 114.744 114.554 0.213 0.000 2.684 96 T HA -0.267 4.101 4.350 0.030 0.000 0.267 96 T C 1.791 176.534 174.700 0.072 0.000 1.036 96 T CA 1.705 63.904 62.100 0.164 0.000 1.148 96 T CB -0.461 68.512 68.868 0.173 0.000 0.863 96 T HN 0.371 nan 8.240 nan 0.000 0.436 97 Y N 1.624 121.936 120.300 0.021 0.000 2.200 97 Y HA 0.026 4.593 4.550 0.029 0.000 0.290 97 Y C 1.968 177.837 175.900 -0.051 0.000 1.137 97 Y CA 0.891 58.981 58.100 -0.015 0.000 1.163 97 Y CB -0.536 37.925 38.460 0.002 0.000 0.988 97 Y HN 0.125 nan 8.280 nan 0.000 0.518 98 L N 0.466 121.618 121.223 -0.118 0.000 2.027 98 L HA -0.221 4.137 4.340 0.030 0.000 0.206 98 L C 2.634 179.434 176.870 -0.115 0.000 1.074 98 L CA 1.883 56.634 54.840 -0.148 0.000 0.745 98 L CB -0.728 41.409 42.059 0.130 0.000 0.898 98 L HN 0.139 nan 8.230 nan 0.000 0.433 99 K N 0.475 120.726 120.400 -0.249 0.000 2.059 99 K HA -0.251 4.087 4.320 0.030 0.000 0.212 99 K C 2.120 178.533 176.600 -0.312 0.000 1.050 99 K CA 1.612 57.593 56.287 -0.509 0.000 0.927 99 K CB 0.076 32.309 32.500 -0.445 0.000 0.714 99 K HN 0.169 nan 8.250 nan 0.000 0.447 100 K N -0.192 120.044 120.400 -0.274 0.000 2.044 100 K HA -0.036 4.302 4.320 0.030 0.000 0.204 100 K C 2.158 178.587 176.600 -0.284 0.000 1.049 100 K CA 1.294 57.436 56.287 -0.242 0.000 0.945 100 K CB -0.242 32.142 32.500 -0.193 0.000 0.724 100 K HN 0.289 nan 8.250 nan 0.000 0.440 101 A N 0.548 123.086 122.820 -0.470 0.000 2.072 101 A HA -0.050 4.288 4.320 0.030 0.000 0.216 101 A C 2.071 179.478 177.584 -0.295 0.000 1.156 101 A CA 0.643 52.420 52.037 -0.434 0.000 0.701 101 A CB -0.445 18.092 19.000 -0.771 0.000 0.816 101 A HN 0.343 nan 8.150 nan 0.000 0.458 102 C N 0.187 119.285 119.300 -0.337 0.000 2.626 102 C HA 0.269 4.747 4.460 0.030 0.000 0.266 102 C C 1.044 175.621 174.990 -0.688 0.000 1.317 102 C CA -0.355 58.377 59.018 -0.477 0.000 1.716 102 C CB -1.479 26.115 27.740 -0.243 0.000 1.819 102 C HN 0.607 nan 8.230 nan 0.000 0.578 103 E N 0.000 119.964 120.200 -0.393 0.000 2.725 103 E HA 0.000 4.368 4.350 0.030 0.000 0.291 103 E CA 0.000 56.257 56.400 -0.239 0.000 0.976 103 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440