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 1bni_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.041 176.094 -0.089 0.000 1.182 3 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 3 V CB 0.000 31.735 31.823 -0.147 0.000 1.184 4 I N 5.806 126.323 120.570 -0.089 0.000 2.363 4 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 4 I C 0.815 176.918 176.117 -0.024 0.000 1.075 4 I CA 0.244 61.522 61.300 -0.036 0.000 1.333 4 I CB 0.863 38.851 38.000 -0.020 0.000 1.415 4 I HN 0.924 nan 8.210 nan 0.000 0.502 5 N N 3.180 121.865 118.700 -0.025 0.000 2.232 5 N HA 0.023 4.762 4.740 -0.000 0.000 0.240 5 N C -0.038 175.449 175.510 -0.039 0.000 1.307 5 N CA -0.431 52.613 53.050 -0.010 0.000 0.859 5 N CB 0.103 38.535 38.487 -0.093 0.000 1.260 5 N HN 0.501 nan 8.380 nan 0.000 0.501 6 T N -2.952 111.587 114.554 -0.025 0.000 2.934 6 T HA 0.434 4.783 4.350 -0.000 0.000 0.283 6 T C 0.881 175.579 174.700 -0.005 0.000 1.005 6 T CA -0.601 61.476 62.100 -0.038 0.000 1.041 6 T CB 0.587 69.470 68.868 0.025 0.000 1.042 6 T HN -0.110 nan 8.240 nan 0.000 0.505 7 F N 0.617 120.600 119.950 0.055 0.000 2.161 7 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 7 F C 2.366 178.195 175.800 0.049 0.000 1.089 7 F CA 1.468 59.501 58.000 0.055 0.000 1.282 7 F CB -0.338 38.690 39.000 0.046 0.000 1.010 7 F HN 0.625 nan 8.300 nan 0.000 0.485 8 D N -0.766 119.763 120.400 0.215 0.000 2.240 8 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 8 D C 2.500 178.861 176.300 0.103 0.000 0.963 8 D CA 1.145 55.225 54.000 0.133 0.000 0.863 8 D CB -0.621 40.233 40.800 0.090 0.000 0.973 8 D HN 0.339 nan 8.370 nan 0.000 0.501 9 G N 1.429 110.288 108.800 0.098 0.000 2.446 9 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 9 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 9 G C 1.848 176.819 174.900 0.118 0.000 1.168 9 G CA 0.659 45.815 45.100 0.093 0.000 0.771 9 G HN 0.188 nan 8.290 nan 0.000 0.551 10 V N 1.399 121.375 119.914 0.103 0.000 2.427 10 V HA -0.046 4.074 4.120 -0.000 0.000 0.248 10 V C 3.265 179.410 176.094 0.086 0.000 1.051 10 V CA 1.825 64.180 62.300 0.092 0.000 1.048 10 V CB -0.680 31.174 31.823 0.052 0.000 0.666 10 V HN 0.490 nan 8.190 nan 0.000 0.456 11 A N -0.003 122.876 122.820 0.099 0.000 1.873 11 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 11 A C 2.032 179.624 177.584 0.012 0.000 1.186 11 A CA 1.949 54.033 52.037 0.078 0.000 0.616 11 A CB -0.631 18.439 19.000 0.118 0.000 0.823 11 A HN 0.501 nan 8.150 nan 0.000 0.442 12 D N -1.452 118.963 120.400 0.025 0.000 2.087 12 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 12 D C 1.735 178.001 176.300 -0.057 0.000 0.993 12 D CA 1.741 55.724 54.000 -0.028 0.000 0.828 12 D CB -0.631 40.174 40.800 0.008 0.000 0.968 12 D HN 0.528 nan 8.370 nan 0.000 0.448 13 Y N 1.342 121.607 120.300 -0.058 0.000 2.069 13 Y HA -0.235 4.315 4.550 -0.000 0.000 0.278 13 Y C 2.440 178.245 175.900 -0.158 0.000 1.175 13 Y CA 1.486 59.577 58.100 -0.016 0.000 1.134 13 Y CB -0.558 37.937 38.460 0.058 0.000 0.965 13 Y HN -0.052 nan 8.280 nan 0.000 0.498 14 L N -0.153 121.050 121.223 -0.033 0.000 2.129 14 L HA -0.318 4.022 4.340 -0.000 0.000 0.212 14 L C 2.343 178.667 176.870 -0.910 0.000 1.087 14 L CA 1.700 56.339 54.840 -0.335 0.000 0.757 14 L CB -0.451 41.465 42.059 -0.238 0.000 0.896 14 L HN 0.444 nan 8.230 nan 0.000 0.434 15 Q N -1.730 117.608 119.800 -0.770 0.000 2.302 15 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 15 Q C 1.983 177.318 176.000 -1.109 0.000 0.936 15 Q CA 1.321 56.535 55.803 -0.982 0.000 0.886 15 Q CB 0.256 28.751 28.738 -0.405 0.000 0.986 15 Q HN 0.457 nan 8.270 nan 0.000 0.487 16 T N -0.436 113.584 114.554 -0.890 0.000 2.939 16 T HA -0.020 4.330 4.350 -0.000 0.000 0.254 16 T C 0.685 174.735 174.700 -1.084 0.000 1.041 16 T CA 0.913 62.454 62.100 -0.931 0.000 1.142 16 T CB 0.041 68.243 68.868 -1.110 0.000 0.874 16 T HN 0.286 nan 8.240 nan 0.000 0.452 17 Y N -0.808 119.072 120.300 -0.700 0.000 2.527 17 Y HA 0.316 4.866 4.550 -0.000 0.000 0.247 17 Y C 0.059 175.750 175.900 -0.349 0.000 1.138 17 Y CA -1.099 56.723 58.100 -0.463 0.000 1.228 17 Y CB -0.347 37.805 38.460 -0.513 0.000 1.252 17 Y HN 0.241 nan 8.280 nan 0.000 0.531 18 H N 1.359 120.183 119.070 -0.409 0.000 2.499 18 H HA -0.168 4.387 4.556 -0.000 0.000 0.321 18 H C -0.382 174.954 175.328 0.013 0.000 1.026 18 H CA 0.692 56.345 56.048 -0.658 0.000 1.077 18 H CB -1.666 27.629 29.762 -0.780 0.000 1.612 18 H HN 0.548 nan 8.280 nan 0.000 0.374 19 K N -1.449 119.047 120.400 0.160 0.000 2.927 19 K HA 0.303 4.623 4.320 -0.000 0.000 0.305 19 K C -1.470 175.287 176.600 0.261 0.000 1.129 19 K CA -1.094 55.350 56.287 0.262 0.000 0.898 19 K CB 0.711 33.370 32.500 0.264 0.000 1.401 19 K HN 0.086 nan 8.250 nan 0.000 0.372 20 L N 1.863 123.149 121.223 0.105 0.000 2.439 20 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 20 L C -1.850 174.928 176.870 -0.153 0.000 1.179 20 L CA -1.846 52.951 54.840 -0.071 0.000 0.828 20 L CB 0.228 42.200 42.059 -0.145 0.000 1.106 20 L HN 0.575 nan 8.230 nan 0.000 0.467 21 P HA -0.021 nan 4.420 nan 0.000 0.270 21 P C -0.233 176.953 177.300 -0.190 0.000 1.227 21 P CA -0.197 62.403 63.100 -0.833 0.000 0.788 21 P CB 0.520 31.731 31.700 -0.815 0.000 0.926 22 D N 0.215 120.509 120.400 -0.176 0.000 2.312 22 D HA -0.101 4.538 4.640 -0.000 0.000 0.211 22 D C 1.177 177.420 176.300 -0.095 0.000 0.964 22 D CA 0.777 54.729 54.000 -0.079 0.000 0.877 22 D CB -0.362 40.399 40.800 -0.065 0.000 0.924 22 D HN 0.508 nan 8.370 nan 0.000 0.515 23 N N 0.202 118.796 118.700 -0.178 0.000 2.521 23 N HA -0.160 4.579 4.740 -0.000 0.000 0.188 23 N C -0.100 175.175 175.510 -0.391 0.000 1.146 23 N CA 0.130 53.013 53.050 -0.278 0.000 0.893 23 N CB -0.278 38.001 38.487 -0.347 0.000 0.975 23 N HN 0.164 nan 8.380 nan 0.000 0.451 24 Y N 1.453 121.697 120.300 -0.092 0.000 2.323 24 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 24 Y C 0.735 176.602 175.900 -0.056 0.000 1.092 24 Y CA -1.036 57.019 58.100 -0.074 0.000 1.150 24 Y CB 1.223 39.651 38.460 -0.053 0.000 1.200 24 Y HN -0.019 nan 8.280 nan 0.000 0.472 25 I N -0.611 120.011 120.570 0.085 0.000 2.769 25 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 25 I C -0.176 175.962 176.117 0.036 0.000 1.128 25 I CA -1.085 60.237 61.300 0.036 0.000 1.031 25 I CB 2.273 40.255 38.000 -0.029 0.000 1.235 25 I HN 0.553 nan 8.210 nan 0.000 0.423 26 T N 0.599 115.183 114.554 0.050 0.000 2.788 26 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 26 T C 0.853 175.573 174.700 0.034 0.000 0.984 26 T CA -0.339 61.794 62.100 0.055 0.000 0.972 26 T CB 1.283 70.197 68.868 0.077 0.000 1.039 26 T HN 0.811 nan 8.240 nan 0.000 0.530 27 K N 0.200 120.644 120.400 0.074 0.000 2.074 27 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 27 K C 2.783 179.521 176.600 0.231 0.000 1.048 27 K CA 1.712 58.099 56.287 0.167 0.000 0.926 27 K CB -0.482 32.172 32.500 0.257 0.000 0.713 27 K HN 0.526 nan 8.250 nan 0.000 0.444 28 S N 0.963 116.756 115.700 0.154 0.000 2.353 28 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 28 S C 1.781 176.447 174.600 0.111 0.000 1.035 28 S CA 1.429 59.702 58.200 0.123 0.000 1.025 28 S CB -0.185 63.067 63.200 0.087 0.000 0.902 28 S HN 0.330 nan 8.310 nan 0.000 0.440 29 E N 0.998 121.249 120.200 0.086 0.000 2.038 29 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 29 E C 2.395 179.042 176.600 0.077 0.000 1.000 29 E CA 1.109 57.548 56.400 0.064 0.000 0.803 29 E CB -0.294 29.430 29.700 0.040 0.000 0.750 29 E HN 0.494 nan 8.360 nan 0.000 0.448 30 A N 1.182 124.049 122.820 0.078 0.000 1.883 30 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 30 A C 2.079 179.832 177.584 0.283 0.000 1.186 30 A CA 1.771 53.873 52.037 0.108 0.000 0.624 30 A CB -0.628 18.304 19.000 -0.113 0.000 0.822 30 A HN 0.206 nan 8.150 nan 0.000 0.444 31 Q N -0.641 119.367 119.800 0.346 0.000 2.135 31 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 31 Q C 2.357 178.443 176.000 0.143 0.000 0.981 31 Q CA 1.414 57.370 55.803 0.254 0.000 0.856 31 Q CB -0.459 28.384 28.738 0.175 0.000 0.902 31 Q HN 0.699 nan 8.270 nan 0.000 0.425 32 A N 0.835 123.724 122.820 0.115 0.000 1.978 32 A HA -0.171 4.148 4.320 -0.000 0.000 0.220 32 A C 1.979 179.606 177.584 0.071 0.000 1.170 32 A CA 1.190 53.274 52.037 0.077 0.000 0.636 32 A CB -0.582 18.455 19.000 0.063 0.000 0.810 32 A HN 0.321 nan 8.150 nan 0.000 0.448 33 L N -2.026 119.249 121.223 0.087 0.000 2.313 33 L HA 0.138 4.477 4.340 -0.000 0.000 0.214 33 L C 1.667 178.588 176.870 0.085 0.000 1.119 33 L CA 0.731 55.617 54.840 0.076 0.000 0.809 33 L CB -0.268 41.832 42.059 0.067 0.000 0.933 33 L HN 0.619 nan 8.230 nan 0.000 0.449 34 G N -1.336 107.529 108.800 0.108 0.000 2.145 34 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.145 34 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.145 34 G C -0.388 174.599 174.900 0.144 0.000 1.017 34 G CA -0.492 44.662 45.100 0.090 0.000 0.682 34 G HN 0.239 nan 8.290 nan 0.000 0.504 35 W N 1.610 122.906 121.300 -0.006 0.000 2.303 35 W HA 0.541 5.201 4.660 -0.000 0.000 0.318 35 W C -0.226 176.288 176.519 -0.008 0.000 1.362 35 W CA -0.625 56.712 57.345 -0.014 0.000 1.234 35 W CB 0.960 30.409 29.460 -0.018 0.000 1.248 35 W HN 0.289 nan 8.180 nan 0.000 0.546 36 V N 9.493 129.176 119.914 -0.385 0.000 2.326 36 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 36 V C 1.123 176.767 176.094 -0.751 0.000 1.015 36 V CA -0.099 61.892 62.300 -0.514 0.000 0.823 36 V CB 0.236 31.932 31.823 -0.211 0.000 1.009 36 V HN 0.885 nan 8.190 nan 0.000 0.436 37 A N 3.821 125.997 122.820 -1.074 0.000 1.903 37 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 37 A C 2.277 179.800 177.584 -0.101 0.000 1.191 37 A CA 2.637 54.265 52.037 -0.682 0.000 0.638 37 A CB -0.466 18.191 19.000 -0.572 0.000 0.823 37 A HN 0.700 nan 8.150 nan 0.000 0.451 38 S N -0.854 114.790 115.700 -0.092 0.000 2.469 38 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 38 S C 1.799 176.520 174.600 0.203 0.000 0.998 38 S CA 1.404 59.666 58.200 0.103 0.000 0.957 38 S CB -0.118 63.099 63.200 0.027 0.000 0.764 38 S HN 0.605 nan 8.310 nan 0.000 0.514 39 K N -0.211 120.187 120.400 -0.003 0.000 2.308 39 K HA 0.158 4.478 4.320 -0.000 0.000 0.197 39 K C 1.261 177.620 176.600 -0.402 0.000 1.049 39 K CA 0.579 56.815 56.287 -0.085 0.000 0.991 39 K CB 0.149 32.598 32.500 -0.085 0.000 0.836 39 K HN 0.363 nan 8.250 nan 0.000 0.500 40 G N 3.298 111.797 108.800 -0.502 0.000 2.176 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 40 G C 0.143 174.892 174.900 -0.251 0.000 1.024 40 G CA 0.625 45.230 45.100 -0.825 0.000 0.755 40 G HN 0.468 nan 8.290 nan 0.000 0.507 41 N N -0.082 118.612 118.700 -0.009 0.000 2.251 41 N HA 0.223 4.963 4.740 -0.000 0.000 0.217 41 N C 1.705 177.330 175.510 0.191 0.000 1.124 41 N CA 0.353 53.449 53.050 0.076 0.000 0.843 41 N CB 0.141 38.655 38.487 0.045 0.000 1.024 41 N HN 0.475 nan 8.380 nan 0.000 0.501 42 L N 0.851 122.232 121.223 0.263 0.000 2.046 42 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 42 L C 2.235 179.151 176.870 0.077 0.000 1.077 42 L CA 1.777 56.665 54.840 0.079 0.000 0.747 42 L CB -0.671 41.178 42.059 -0.348 0.000 0.896 42 L HN 0.254 nan 8.230 nan 0.000 0.432 43 A N -1.109 121.789 122.820 0.130 0.000 2.067 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 43 A C 1.847 179.444 177.584 0.022 0.000 1.158 43 A CA 1.680 53.750 52.037 0.055 0.000 0.661 43 A CB -0.609 18.387 19.000 -0.006 0.000 0.801 43 A HN 0.562 nan 8.150 nan 0.000 0.452 44 D N -0.290 120.130 120.400 0.034 0.000 2.162 44 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 44 D C 2.269 178.585 176.300 0.027 0.000 0.964 44 D CA 1.809 55.822 54.000 0.022 0.000 0.847 44 D CB -0.487 40.326 40.800 0.021 0.000 0.988 44 D HN 0.453 nan 8.370 nan 0.000 0.480 45 V N -0.965 118.977 119.914 0.047 0.000 2.488 45 V HA 0.287 4.407 4.120 -0.000 0.000 0.246 45 V C 1.088 177.196 176.094 0.023 0.000 1.046 45 V CA 1.145 63.474 62.300 0.047 0.000 1.053 45 V CB -0.483 31.392 31.823 0.086 0.000 0.679 45 V HN 0.099 nan 8.190 nan 0.000 0.458 46 A N 1.065 123.889 122.820 0.007 0.000 3.216 46 A HA 0.745 5.065 4.320 -0.000 0.000 0.321 46 A C -2.827 174.741 177.584 -0.027 0.000 1.042 46 A CA -1.373 50.654 52.037 -0.018 0.000 0.838 46 A CB 0.047 19.023 19.000 -0.040 0.000 1.136 46 A HN 0.413 nan 8.150 nan 0.000 0.483 47 P HA 0.270 nan 4.420 nan 0.000 0.262 47 P C 1.232 178.504 177.300 -0.047 0.000 1.182 47 P CA 2.211 65.294 63.100 -0.030 0.000 0.761 47 P CB 0.778 32.462 31.700 -0.027 0.000 0.795 48 G N 1.634 110.400 108.800 -0.057 0.000 2.195 48 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 48 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 48 G C 0.102 174.932 174.900 -0.117 0.000 0.984 48 G CA -0.234 44.816 45.100 -0.084 0.000 0.633 48 G HN 0.522 nan 8.290 nan 0.000 0.525 49 K N 0.547 120.885 120.400 -0.104 0.000 2.106 49 K HA 0.745 5.065 4.320 -0.000 0.000 0.246 49 K C -0.407 176.090 176.600 -0.172 0.000 0.987 49 K CA -0.352 55.832 56.287 -0.172 0.000 0.904 49 K CB 1.794 34.202 32.500 -0.153 0.000 1.071 49 K HN 0.162 nan 8.250 nan 0.000 0.453 50 S N 0.874 116.375 115.700 -0.332 0.000 2.542 50 S HA 0.429 4.899 4.470 -0.000 0.000 0.293 50 S C -0.163 174.316 174.600 -0.203 0.000 1.089 50 S CA -0.894 57.117 58.200 -0.316 0.000 0.961 50 S CB 1.074 64.052 63.200 -0.370 0.000 1.062 50 S HN 0.328 nan 8.310 nan 0.000 0.483 51 I N 2.430 122.857 120.570 -0.239 0.000 2.588 51 I HA 0.546 4.716 4.170 -0.000 0.000 0.283 51 I C 0.934 177.156 176.117 0.175 0.000 1.119 51 I CA 0.557 61.784 61.300 -0.121 0.000 1.419 51 I CB -0.042 37.799 38.000 -0.264 0.000 1.394 51 I HN 0.862 nan 8.210 nan 0.000 0.562 52 G N 2.519 111.446 108.800 0.212 0.000 2.616 52 G HA2 0.524 4.484 3.960 -0.000 0.000 0.294 52 G HA3 0.524 4.484 3.960 -0.000 0.000 0.294 52 G C -0.051 174.927 174.900 0.129 0.000 1.489 52 G CA 0.128 45.319 45.100 0.151 0.000 0.836 52 G HN 0.975 nan 8.290 nan 0.000 0.527 53 G N -0.039 108.854 108.800 0.155 0.000 2.231 53 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.206 53 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.206 53 G C -0.106 174.877 174.900 0.138 0.000 0.996 53 G CA 0.254 45.468 45.100 0.190 0.000 0.645 53 G HN 0.802 nan 8.290 nan 0.000 0.498 54 D N 0.815 121.290 120.400 0.125 0.000 2.350 54 D HA 0.368 5.008 4.640 -0.000 0.000 0.249 54 D C 0.889 177.246 176.300 0.096 0.000 1.119 54 D CA -0.163 53.901 54.000 0.106 0.000 0.886 54 D CB 1.565 42.435 40.800 0.116 0.000 1.195 54 D HN 0.250 nan 8.370 nan 0.000 0.437 55 I N 1.890 122.498 120.570 0.063 0.000 2.775 55 I HA -0.140 4.030 4.170 -0.000 0.000 0.290 55 I C 0.275 176.461 176.117 0.115 0.000 1.203 55 I CA 0.407 61.738 61.300 0.053 0.000 1.433 55 I CB 0.164 38.168 38.000 0.007 0.000 1.354 55 I HN 0.237 nan 8.210 nan 0.000 0.579 56 F N 6.821 126.771 119.950 0.000 0.000 2.404 56 F HA 0.256 4.783 4.527 -0.000 0.000 0.354 56 F C 1.365 177.156 175.800 -0.014 0.000 1.122 56 F CA -0.383 57.613 58.000 -0.008 0.000 1.080 56 F CB 1.151 40.166 39.000 0.025 0.000 1.131 56 F HN 0.658 nan 8.300 nan 0.000 0.471 57 S N 4.041 119.281 115.700 -0.767 0.000 2.369 57 S HA -0.303 4.167 4.470 -0.000 0.000 0.225 57 S C 1.021 175.247 174.600 -0.622 0.000 1.043 57 S CA 1.611 59.456 58.200 -0.591 0.000 1.074 57 S CB -0.753 62.140 63.200 -0.511 0.000 0.962 57 S HN 1.014 nan 8.310 nan 0.000 0.433 58 N N 0.149 118.186 118.700 -1.105 0.000 2.814 58 N HA -0.160 4.580 4.740 -0.000 0.000 0.247 58 N C 0.653 175.968 175.510 -0.326 0.000 1.089 58 N CA 1.549 54.211 53.050 -0.647 0.000 0.682 58 N CB -1.931 36.382 38.487 -0.289 0.000 0.970 58 N HN 0.727 nan 8.380 nan 0.000 0.554 59 R N 0.153 120.447 120.500 -0.344 0.000 2.082 59 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 59 R C 2.253 178.486 176.300 -0.113 0.000 1.136 59 R CA 2.657 58.640 56.100 -0.195 0.000 0.935 59 R CB -1.835 28.358 30.300 -0.177 0.000 0.842 59 R HN 0.830 nan 8.270 nan 0.000 0.430 60 E N 0.526 120.678 120.200 -0.081 0.000 2.416 60 E HA 0.373 4.723 4.350 -0.000 0.000 0.189 60 E C 1.537 178.127 176.600 -0.015 0.000 1.091 60 E CA 0.488 56.873 56.400 -0.025 0.000 0.889 60 E CB -1.189 28.522 29.700 0.019 0.000 1.015 60 E HN 1.541 nan 8.360 nan 0.000 0.479 61 G N -0.522 108.247 108.800 -0.051 0.000 2.424 61 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.290 61 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.290 61 G C 1.205 176.071 174.900 -0.055 0.000 0.912 61 G CA 1.353 46.418 45.100 -0.058 0.000 1.142 61 G HN 1.145 nan 8.290 nan 0.000 0.501 62 K N -0.750 119.618 120.400 -0.053 0.000 2.243 62 K HA 0.524 4.844 4.320 -0.000 0.000 0.201 62 K C 1.259 177.712 176.600 -0.245 0.000 1.051 62 K CA 1.176 57.461 56.287 -0.003 0.000 0.970 62 K CB 0.161 32.827 32.500 0.276 0.000 0.755 62 K HN 0.582 nan 8.250 nan 0.000 0.465 63 L N 1.328 122.209 121.223 -0.571 0.000 2.360 63 L HA 0.328 4.668 4.340 -0.000 0.000 0.271 63 L C -2.183 174.454 176.870 -0.387 0.000 1.057 63 L CA -2.490 51.805 54.840 -0.907 0.000 0.803 63 L CB 1.808 42.864 42.059 -1.672 0.000 1.207 63 L HN 0.119 nan 8.230 nan 0.000 0.445 64 P HA 0.074 nan 4.420 nan 0.000 0.276 64 P C -0.344 177.109 177.300 0.255 0.000 1.264 64 P CA -0.151 63.000 63.100 0.086 0.000 0.769 64 P CB 0.763 32.562 31.700 0.164 0.000 0.840 65 G N 3.232 112.118 108.800 0.142 0.000 2.372 65 G HA2 0.466 4.426 3.960 -0.000 0.000 0.283 65 G HA3 0.466 4.426 3.960 -0.000 0.000 0.283 65 G C -0.670 174.260 174.900 0.051 0.000 1.177 65 G CA -0.342 44.826 45.100 0.113 0.000 0.842 65 G HN 0.587 nan 8.290 nan 0.000 0.503 66 K N 0.893 121.297 120.400 0.007 0.000 2.546 66 K HA 0.476 4.796 4.320 -0.000 0.000 0.264 66 K C -0.583 175.984 176.600 -0.054 0.000 0.937 66 K CA -0.631 55.640 56.287 -0.027 0.000 0.833 66 K CB 1.973 34.451 32.500 -0.036 0.000 1.378 66 K HN 0.446 nan 8.250 nan 0.000 0.432 67 S N 1.376 117.048 115.700 -0.046 0.000 2.510 67 S HA 0.404 4.873 4.470 -0.000 0.000 0.279 67 S C 0.893 175.449 174.600 -0.073 0.000 1.284 67 S CA 1.364 59.533 58.200 -0.052 0.000 1.059 67 S CB 0.291 63.468 63.200 -0.038 0.000 0.901 67 S HN 0.973 nan 8.310 nan 0.000 0.491 68 G N 3.667 112.417 108.800 -0.082 0.000 2.162 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 68 G C 0.112 174.922 174.900 -0.151 0.000 0.976 68 G CA 0.520 45.560 45.100 -0.099 0.000 0.655 68 G HN 0.820 nan 8.290 nan 0.000 0.533 69 R N 0.381 120.773 120.500 -0.179 0.000 2.308 69 R HA 0.582 4.922 4.340 -0.000 0.000 0.305 69 R C -0.746 175.362 176.300 -0.320 0.000 1.053 69 R CA 0.487 56.406 56.100 -0.301 0.000 0.957 69 R CB 0.942 31.020 30.300 -0.369 0.000 1.022 69 R HN 0.111 nan 8.270 nan 0.000 0.461 70 T N 3.699 118.011 114.554 -0.403 0.000 2.893 70 T HA 0.473 4.823 4.350 -0.000 0.000 0.291 70 T C -1.543 172.870 174.700 -0.479 0.000 1.028 70 T CA -0.539 61.368 62.100 -0.321 0.000 0.995 70 T CB 0.569 69.331 68.868 -0.176 0.000 1.051 70 T HN 0.596 nan 8.240 nan 0.000 0.470 71 W N 2.871 124.087 121.300 -0.139 0.000 2.496 71 W HA 0.733 5.393 4.660 -0.000 0.000 0.327 71 W C 0.614 177.038 176.519 -0.159 0.000 1.086 71 W CA -0.834 56.432 57.345 -0.132 0.000 1.222 71 W CB 1.121 30.622 29.460 0.068 0.000 1.304 71 W HN 0.413 nan 8.180 nan 0.000 0.547 72 R N 1.332 121.756 120.500 -0.126 0.000 2.837 72 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 72 R C -0.763 175.364 176.300 -0.288 0.000 0.993 72 R CA -1.104 54.796 56.100 -0.333 0.000 0.931 72 R CB 2.450 32.360 30.300 -0.650 0.000 1.206 72 R HN 0.595 nan 8.270 nan 0.000 0.474 73 E N 0.419 120.613 120.200 -0.011 0.000 2.359 73 E HA 0.831 5.180 4.350 -0.000 0.000 0.266 73 E C -1.585 175.153 176.600 0.231 0.000 0.920 73 E CA -1.325 55.173 56.400 0.163 0.000 0.788 73 E CB 2.238 32.073 29.700 0.225 0.000 1.279 73 E HN 0.537 nan 8.360 nan 0.000 0.438 74 A N 1.619 124.556 122.820 0.195 0.000 2.517 74 A HA 0.430 4.750 4.320 -0.000 0.000 0.297 74 A C -1.685 175.952 177.584 0.089 0.000 1.050 74 A CA -0.944 51.114 52.037 0.035 0.000 0.694 74 A CB 1.409 20.217 19.000 -0.321 0.000 1.277 74 A HN 0.611 nan 8.150 nan 0.000 0.400 75 D N 1.673 122.171 120.400 0.163 0.000 2.390 75 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 75 D C 0.096 176.484 176.300 0.147 0.000 1.144 75 D CA 0.594 54.674 54.000 0.132 0.000 0.880 75 D CB 0.569 41.421 40.800 0.087 0.000 1.182 75 D HN 0.331 nan 8.370 nan 0.000 0.451 76 I N 2.846 123.393 120.570 -0.038 0.000 2.493 76 I HA 0.200 4.370 4.170 -0.000 0.000 0.298 76 I C 0.509 176.524 176.117 -0.169 0.000 0.998 76 I CA -0.557 60.604 61.300 -0.232 0.000 1.137 76 I CB 1.446 38.933 38.000 -0.855 0.000 1.310 76 I HN 0.398 nan 8.210 nan 0.000 0.445 77 N N 2.850 121.461 118.700 -0.148 0.000 2.782 77 N HA -0.288 4.452 4.740 -0.000 0.000 0.251 77 N C -0.537 174.958 175.510 -0.026 0.000 1.101 77 N CA 0.744 53.739 53.050 -0.091 0.000 0.764 77 N CB -1.713 36.715 38.487 -0.099 0.000 1.122 77 N HN 0.666 nan 8.380 nan 0.000 0.561 78 Y N 1.124 121.364 120.300 -0.099 0.000 2.304 78 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 78 Y C 1.756 177.599 175.900 -0.096 0.000 1.123 78 Y CA 1.017 59.068 58.100 -0.083 0.000 1.218 78 Y CB 0.869 39.280 38.460 -0.082 0.000 1.207 78 Y HN 0.177 nan 8.280 nan 0.000 0.495 79 T N -0.651 113.355 114.554 -0.914 0.000 3.105 79 T HA 0.320 4.670 4.350 -0.000 0.000 0.257 79 T C -0.003 174.105 174.700 -0.987 0.000 0.949 79 T CA 0.412 62.095 62.100 -0.694 0.000 0.959 79 T CB -0.331 68.341 68.868 -0.327 0.000 1.205 79 T HN 0.719 nan 8.240 nan 0.000 0.496 80 S N -0.626 114.412 115.700 -1.102 0.000 2.615 80 S HA 0.683 5.153 4.470 -0.000 0.000 0.268 80 S C 0.164 174.596 174.600 -0.280 0.000 1.146 80 S CA 0.006 57.846 58.200 -0.600 0.000 0.818 80 S CB 1.184 64.230 63.200 -0.256 0.000 1.111 80 S HN 1.806 nan 8.310 nan 0.000 0.465 81 G N 0.498 109.298 108.800 0.001 0.000 2.545 81 G HA2 0.034 3.994 3.960 -0.000 0.000 0.216 81 G HA3 0.034 3.994 3.960 -0.000 0.000 0.216 81 G C -0.682 174.305 174.900 0.145 0.000 1.314 81 G CA -0.411 44.709 45.100 0.034 0.000 0.906 81 G HN 1.221 nan 8.290 nan 0.000 0.563 82 F N 1.670 121.761 119.950 0.236 0.000 2.506 82 F HA 0.473 5.000 4.527 -0.000 0.000 0.351 82 F C 1.833 177.804 175.800 0.286 0.000 1.136 82 F CA 0.160 58.299 58.000 0.233 0.000 1.298 82 F CB 0.458 39.542 39.000 0.140 0.000 1.145 82 F HN 0.448 nan 8.300 nan 0.000 0.593 83 R N 1.849 122.582 120.500 0.388 0.000 2.679 83 R HA 0.053 4.393 4.340 -0.000 0.000 0.268 83 R C 0.267 176.696 176.300 0.214 0.000 1.044 83 R CA -0.454 55.784 56.100 0.230 0.000 1.105 83 R CB 0.204 30.584 30.300 0.133 0.000 0.989 83 R HN 0.716 nan 8.270 nan 0.000 0.447 84 N N -0.407 118.403 118.700 0.183 0.000 2.443 84 N HA 0.002 4.742 4.740 -0.000 0.000 0.294 84 N C 0.092 175.589 175.510 -0.021 0.000 1.289 84 N CA -0.471 52.626 53.050 0.078 0.000 0.966 84 N CB 0.340 38.886 38.487 0.099 0.000 1.122 84 N HN 0.453 nan 8.380 nan 0.000 0.569 85 S N -3.102 112.559 115.700 -0.064 0.000 2.568 85 S HA 0.196 4.666 4.470 -0.000 0.000 0.232 85 S C -0.805 173.763 174.600 -0.053 0.000 0.975 85 S CA -0.669 57.464 58.200 -0.110 0.000 0.949 85 S CB -0.521 62.589 63.200 -0.150 0.000 0.829 85 S HN 0.470 nan 8.310 nan 0.000 0.479 86 D N 3.025 123.418 120.400 -0.012 0.000 2.295 86 D HA 0.462 5.102 4.640 -0.000 0.000 0.248 86 D C 0.107 176.392 176.300 -0.025 0.000 1.154 86 D CA -0.045 53.975 54.000 0.033 0.000 0.857 86 D CB 0.702 41.488 40.800 -0.022 0.000 1.117 86 D HN 0.106 nan 8.370 nan 0.000 0.468 87 R N 1.712 122.246 120.500 0.056 0.000 2.725 87 R HA 0.519 4.859 4.340 -0.000 0.000 0.277 87 R C -0.638 175.830 176.300 0.280 0.000 0.987 87 R CA -0.819 55.304 56.100 0.038 0.000 0.901 87 R CB 2.172 32.336 30.300 -0.226 0.000 1.207 87 R HN 0.445 nan 8.270 nan 0.000 0.463 88 I N 2.745 123.463 120.570 0.248 0.000 2.336 88 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 88 I C -1.065 175.263 176.117 0.351 0.000 0.991 88 I CA -0.899 60.619 61.300 0.364 0.000 1.227 88 I CB 0.892 39.079 38.000 0.312 0.000 1.366 88 I HN 0.401 nan 8.210 nan 0.000 0.466 89 L N 8.966 130.410 121.223 0.369 0.000 2.325 89 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 89 L C -1.274 175.958 176.870 0.603 0.000 1.004 89 L CA -0.515 54.503 54.840 0.298 0.000 0.823 89 L CB 1.372 43.388 42.059 -0.072 0.000 1.236 89 L HN 0.471 nan 8.230 nan 0.000 0.415 90 Y N 0.976 121.577 120.300 0.502 0.000 2.406 90 Y HA 0.831 5.381 4.550 -0.000 0.000 0.340 90 Y C -0.122 175.857 175.900 0.131 0.000 0.975 90 Y CA -1.328 57.026 58.100 0.423 0.000 1.056 90 Y CB 1.266 39.980 38.460 0.422 0.000 1.210 90 Y HN 0.529 nan 8.280 nan 0.000 0.448 91 S N 0.817 116.349 115.700 -0.280 0.000 2.730 91 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 91 S C 0.799 174.915 174.600 -0.808 0.000 1.153 91 S CA -0.143 57.515 58.200 -0.903 0.000 0.995 91 S CB 1.192 63.444 63.200 -1.581 0.000 1.058 91 S HN 0.884 nan 8.310 nan 0.000 0.552 92 S N 0.761 115.998 115.700 -0.772 0.000 2.399 92 S HA -0.156 4.313 4.470 -0.000 0.000 0.231 92 S C 1.094 175.245 174.600 -0.749 0.000 1.022 92 S CA 1.230 59.004 58.200 -0.710 0.000 0.983 92 S CB -0.853 62.080 63.200 -0.445 0.000 0.803 92 S HN 0.907 nan 8.310 nan 0.000 0.480 93 D N -0.746 119.332 120.400 -0.536 0.000 2.349 93 D HA -0.049 4.591 4.640 -0.000 0.000 0.215 93 D C 0.024 176.301 176.300 -0.038 0.000 1.016 93 D CA -0.200 53.644 54.000 -0.261 0.000 0.870 93 D CB -0.912 39.784 40.800 -0.173 0.000 0.917 93 D HN 0.701 nan 8.370 nan 0.000 0.524 94 W N 0.142 121.448 121.300 0.009 0.000 2.960 94 W HA -0.183 4.477 4.660 -0.000 0.000 0.328 94 W C -0.563 176.038 176.519 0.135 0.000 1.274 94 W CA -0.615 56.800 57.345 0.116 0.000 0.611 94 W CB -2.085 27.474 29.460 0.165 0.000 2.359 94 W HN 0.002 nan 8.180 nan 0.000 1.197 95 L N 2.143 123.538 121.223 0.287 0.000 2.319 95 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 95 L C 0.821 178.029 176.870 0.563 0.000 1.099 95 L CA -0.263 54.800 54.840 0.370 0.000 0.828 95 L CB 0.304 42.617 42.059 0.424 0.000 1.150 95 L HN -0.035 nan 8.230 nan 0.000 0.442 96 I N 3.635 124.495 120.570 0.484 0.000 2.389 96 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 96 I C -0.934 175.398 176.117 0.358 0.000 0.999 96 I CA -0.683 60.912 61.300 0.492 0.000 1.129 96 I CB 1.341 39.546 38.000 0.341 0.000 1.288 96 I HN 0.395 nan 8.210 nan 0.000 0.444 97 Y N 4.745 125.205 120.300 0.266 0.000 2.598 97 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 97 Y C 0.011 176.013 175.900 0.171 0.000 1.038 97 Y CA -0.965 57.230 58.100 0.158 0.000 1.100 97 Y CB 2.042 40.527 38.460 0.042 0.000 1.281 97 Y HN 0.463 nan 8.280 nan 0.000 0.488 98 K N -0.326 120.222 120.400 0.247 0.000 2.435 98 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 98 K C -1.524 175.128 176.600 0.088 0.000 0.954 98 K CA -0.781 55.568 56.287 0.103 0.000 0.820 98 K CB 2.463 34.660 32.500 -0.505 0.000 1.292 98 K HN 0.599 nan 8.250 nan 0.000 0.436 99 T N 0.555 115.132 114.554 0.038 0.000 3.032 99 T HA 0.297 4.647 4.350 -0.000 0.000 0.312 99 T C -0.051 174.609 174.700 -0.066 0.000 1.078 99 T CA -0.267 61.713 62.100 -0.199 0.000 1.028 99 T CB 1.464 69.983 68.868 -0.582 0.000 1.091 99 T HN 0.819 nan 8.240 nan 0.000 0.457 100 T N -0.367 114.132 114.554 -0.092 0.000 2.975 100 T HA 0.180 4.530 4.350 -0.000 0.000 0.261 100 T C 0.678 175.355 174.700 -0.037 0.000 0.984 100 T CA 0.199 62.304 62.100 0.007 0.000 0.911 100 T CB 0.071 68.965 68.868 0.044 0.000 1.127 100 T HN 0.591 nan 8.240 nan 0.000 0.514 101 D N 1.206 121.550 120.400 -0.093 0.000 2.561 101 D HA 0.047 4.687 4.640 -0.000 0.000 0.232 101 D C 0.272 176.580 176.300 0.014 0.000 1.198 101 D CA -0.550 53.418 54.000 -0.053 0.000 0.826 101 D CB -1.500 39.252 40.800 -0.080 0.000 0.992 101 D HN 0.691 nan 8.370 nan 0.000 0.490 102 H N 0.427 119.408 119.070 -0.148 0.000 2.748 102 H HA -0.281 4.274 4.556 -0.000 0.000 0.322 102 H C -0.492 174.843 175.328 0.011 0.000 1.208 102 H CA 0.358 56.350 56.048 -0.094 0.000 1.151 102 H CB -1.595 28.204 29.762 0.062 0.000 1.505 102 H HN 0.322 nan 8.280 nan 0.000 0.429 103 Y N -4.873 115.323 120.300 -0.174 0.000 4.409 103 Y HA -0.379 4.171 4.550 -0.000 0.000 0.228 103 Y C 1.436 177.094 175.900 -0.404 0.000 1.108 103 Y CA 1.718 59.600 58.100 -0.364 0.000 1.955 103 Y CB -2.292 36.181 38.460 0.021 0.000 1.615 103 Y HN 0.668 nan 8.280 nan 0.000 0.665 104 Q N 0.523 120.177 119.800 -0.243 0.000 2.134 104 Q HA 0.235 4.575 4.340 -0.000 0.000 0.195 104 Q C 1.180 177.036 176.000 -0.240 0.000 0.958 104 Q CA 1.507 57.225 55.803 -0.141 0.000 0.840 104 Q CB -0.110 28.597 28.738 -0.051 0.000 0.918 104 Q HN 0.659 nan 8.270 nan 0.000 0.467 105 T N -2.004 112.315 114.554 -0.391 0.000 2.912 105 T HA 0.758 5.108 4.350 -0.000 0.000 0.288 105 T C -0.929 173.393 174.700 -0.630 0.000 1.030 105 T CA -0.732 61.193 62.100 -0.292 0.000 1.020 105 T CB 1.336 70.126 68.868 -0.129 0.000 1.056 105 T HN 0.215 nan 8.240 nan 0.000 0.480 106 F N 0.232 120.191 119.950 0.014 0.000 2.565 106 F HA 0.625 5.152 4.527 -0.000 0.000 0.313 106 F C 0.264 176.134 175.800 0.117 0.000 1.091 106 F CA -0.706 57.328 58.000 0.058 0.000 0.915 106 F CB 2.797 41.819 39.000 0.036 0.000 1.208 106 F HN 0.590 nan 8.300 nan 0.000 0.453 107 T N 2.230 116.954 114.554 0.283 0.000 2.841 107 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 107 T C -0.662 173.955 174.700 -0.139 0.000 0.991 107 T CA -0.947 61.190 62.100 0.062 0.000 0.966 107 T CB 1.523 70.355 68.868 -0.060 0.000 0.962 107 T HN 0.488 nan 8.240 nan 0.000 0.438 108 K N 3.364 123.510 120.400 -0.423 0.000 2.368 108 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 108 K C 0.892 177.280 176.600 -0.353 0.000 1.035 108 K CA -0.222 55.555 56.287 -0.850 0.000 0.973 108 K CB 0.236 32.294 32.500 -0.737 0.000 0.957 108 K HN 0.743 nan 8.250 nan 0.000 0.474 109 I N -0.028 120.406 120.570 -0.228 0.000 4.403 109 I HA 0.315 4.485 4.170 -0.000 0.000 0.331 109 I C -0.078 176.017 176.117 -0.038 0.000 1.327 109 I CA -0.619 60.623 61.300 -0.096 0.000 1.175 109 I CB 0.436 38.402 38.000 -0.056 0.000 1.165 109 I HN 0.337 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.488 120.500 -0.020 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.124 56.100 0.040 0.000 0.921 110 R CB 0.000 30.349 30.300 0.081 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535