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 2uud_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPYTFGG DATA SEQUENCE GTKLEKR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 V N 3.145 123.051 119.914 -0.013 0.000 2.348 2 V HA 0.413 4.534 4.120 0.001 0.000 0.270 2 V C -0.988 175.111 176.094 0.008 0.000 1.037 2 V CA -0.502 61.798 62.300 0.001 0.000 0.872 2 V CB 0.717 32.548 31.823 0.013 0.000 1.002 2 V HN 0.623 nan 8.190 nan 0.000 0.464 3 L N 7.688 128.923 121.223 0.019 0.000 2.325 3 L HA 0.575 4.915 4.340 0.001 0.000 0.279 3 L C 0.261 177.151 176.870 0.033 0.000 1.054 3 L CA -0.399 54.458 54.840 0.029 0.000 0.804 3 L CB 1.626 43.709 42.059 0.041 0.000 1.200 3 L HN 0.559 nan 8.230 nan 0.000 0.436 4 M N 2.041 121.659 119.600 0.030 0.000 2.235 4 M HA 0.224 4.705 4.480 0.001 0.000 0.351 4 M C 0.461 176.805 176.300 0.073 0.000 1.178 4 M CA -0.140 55.180 55.300 0.035 0.000 1.143 4 M CB 0.597 33.193 32.600 -0.006 0.000 1.530 4 M HN 0.581 nan 8.290 nan 0.000 0.461 5 T N 3.423 118.028 114.554 0.085 0.000 3.068 5 T HA 0.485 4.836 4.350 0.001 0.000 0.364 5 T C -0.606 174.163 174.700 0.115 0.000 1.161 5 T CA -0.805 61.352 62.100 0.095 0.000 1.155 5 T CB 0.145 69.061 68.868 0.079 0.000 1.060 5 T HN 0.718 nan 8.240 nan 0.000 0.513 6 Q N 2.308 122.187 119.800 0.131 0.000 2.241 6 Q HA 0.686 5.027 4.340 0.001 0.000 0.254 6 Q C -0.292 175.794 176.000 0.143 0.000 0.917 6 Q CA -0.883 55.018 55.803 0.164 0.000 0.919 6 Q CB 1.571 30.434 28.738 0.208 0.000 1.237 6 Q HN 0.557 nan 8.270 nan 0.000 0.434 7 T N -0.535 114.103 114.554 0.140 0.000 2.906 7 T HA 0.678 5.029 4.350 0.001 0.000 0.295 7 T C -2.704 172.054 174.700 0.097 0.000 1.061 7 T CA -2.114 60.047 62.100 0.103 0.000 1.000 7 T CB 1.968 70.884 68.868 0.080 0.000 1.103 7 T HN 0.574 nan 8.240 nan 0.000 0.486 8 P HA 0.223 nan 4.420 nan 0.000 0.276 8 P C 0.742 178.082 177.300 0.067 0.000 1.261 8 P CA -0.735 62.400 63.100 0.059 0.000 0.800 8 P CB 0.873 32.597 31.700 0.040 0.000 1.066 9 L N -0.445 120.812 121.223 0.057 0.000 2.109 9 L HA 0.033 4.374 4.340 0.001 0.000 0.207 9 L C 1.172 178.072 176.870 0.050 0.000 1.086 9 L CA 1.854 56.727 54.840 0.056 0.000 0.760 9 L CB -0.758 41.331 42.059 0.049 0.000 0.910 9 L HN 0.454 nan 8.230 nan 0.000 0.437 10 S N -0.940 114.787 115.700 0.044 0.000 2.547 10 S HA 0.501 4.972 4.470 0.001 0.000 0.281 10 S C -1.096 173.526 174.600 0.038 0.000 1.118 10 S CA -0.539 57.686 58.200 0.042 0.000 0.947 10 S CB 1.608 64.829 63.200 0.035 0.000 1.053 10 S HN 0.025 nan 8.310 nan 0.000 0.482 11 L N 6.801 128.049 121.223 0.041 0.000 2.433 11 L HA 0.588 4.929 4.340 0.001 0.000 0.256 11 L C -2.514 174.369 176.870 0.023 0.000 1.063 11 L CA -1.724 53.132 54.840 0.025 0.000 0.922 11 L CB 1.680 43.747 42.059 0.014 0.000 1.238 11 L HN 0.409 nan 8.230 nan 0.000 0.466 12 P HA 0.340 nan 4.420 nan 0.000 0.281 12 P C -1.065 176.237 177.300 0.005 0.000 1.252 12 P CA -0.044 63.065 63.100 0.015 0.000 0.778 12 P CB 1.641 33.350 31.700 0.014 0.000 0.895 13 V N -0.200 119.718 119.914 0.006 0.000 3.147 13 V HA 0.604 4.724 4.120 0.001 0.000 0.306 13 V C -0.422 175.672 176.094 -0.001 0.000 1.209 13 V CA -0.927 61.370 62.300 -0.005 0.000 1.023 13 V CB 1.820 33.633 31.823 -0.016 0.000 1.059 13 V HN 0.396 nan 8.190 nan 0.000 0.435 14 S N 2.551 118.247 115.700 -0.007 0.000 2.541 14 S HA 0.659 5.130 4.470 0.001 0.000 0.283 14 S C -0.086 174.510 174.600 -0.007 0.000 1.196 14 S CA -0.641 57.557 58.200 -0.004 0.000 1.062 14 S CB 1.043 64.239 63.200 -0.007 0.000 1.009 14 S HN 0.722 nan 8.310 nan 0.000 0.502 15 L N 3.054 124.277 121.223 -0.001 0.000 2.615 15 L HA 0.252 4.593 4.340 0.001 0.000 0.271 15 L C 1.481 178.344 176.870 -0.011 0.000 1.183 15 L CA 0.505 55.344 54.840 -0.002 0.000 0.933 15 L CB -0.657 41.407 42.059 0.007 0.000 1.199 15 L HN 1.113 nan 8.230 nan 0.000 0.487 16 G N 1.679 110.465 108.800 -0.023 0.000 2.428 16 G HA2 -0.183 3.777 3.960 0.001 0.000 0.199 16 G HA3 -0.183 3.777 3.960 0.001 0.000 0.199 16 G C 0.059 174.933 174.900 -0.043 0.000 1.005 16 G CA -0.527 44.555 45.100 -0.031 0.000 0.671 16 G HN 0.552 nan 8.290 nan 0.000 0.485 17 D N 1.314 121.689 120.400 -0.042 0.000 2.344 17 D HA 0.387 5.028 4.640 0.001 0.000 0.244 17 D C 0.685 176.940 176.300 -0.074 0.000 1.134 17 D CA 0.027 53.996 54.000 -0.050 0.000 0.930 17 D CB 0.877 41.653 40.800 -0.041 0.000 1.175 17 D HN 0.540 nan 8.370 nan 0.000 0.437 18 Q N -0.279 119.472 119.800 -0.081 0.000 2.382 18 Q HA 0.454 4.795 4.340 0.001 0.000 0.229 18 Q C -1.442 174.488 176.000 -0.117 0.000 1.006 18 Q CA -0.544 55.193 55.803 -0.111 0.000 0.916 18 Q CB 0.844 29.522 28.738 -0.100 0.000 1.235 18 Q HN 0.510 nan 8.270 nan 0.000 0.512 19 A N 1.739 124.464 122.820 -0.159 0.000 2.449 19 A HA 0.634 4.955 4.320 0.001 0.000 0.302 19 A C -1.383 176.085 177.584 -0.193 0.000 1.048 19 A CA -0.581 51.359 52.037 -0.163 0.000 0.708 19 A CB 2.246 21.135 19.000 -0.185 0.000 1.274 19 A HN 0.581 nan 8.150 nan 0.000 0.410 20 S N 1.129 116.735 115.700 -0.156 0.000 2.733 20 S HA 0.573 5.044 4.470 0.001 0.000 0.294 20 S C -0.913 173.610 174.600 -0.128 0.000 1.149 20 S CA -0.206 57.899 58.200 -0.158 0.000 1.034 20 S CB 0.630 63.767 63.200 -0.106 0.000 1.015 20 S HN 0.527 nan 8.310 nan 0.000 0.486 21 I N 2.386 122.848 120.570 -0.179 0.000 2.377 21 I HA 0.435 4.605 4.170 0.001 0.000 0.293 21 I C 0.446 176.593 176.117 0.050 0.000 0.987 21 I CA 0.128 61.390 61.300 -0.064 0.000 1.185 21 I CB 1.894 39.839 38.000 -0.092 0.000 1.341 21 I HN 0.430 nan 8.210 nan 0.000 0.455 22 S N 3.363 119.156 115.700 0.155 0.000 2.690 22 S HA 0.573 5.043 4.470 0.001 0.000 0.291 22 S C -0.943 173.866 174.600 0.348 0.000 1.138 22 S CA -0.557 57.776 58.200 0.221 0.000 1.013 22 S CB 1.671 64.950 63.200 0.131 0.000 1.053 22 S HN 0.746 nan 8.310 nan 0.000 0.539 23 c N 3.252 122.065 118.600 0.355 0.000 3.171 23 c HA 0.418 4.988 4.570 0.001 0.000 0.336 23 c C -0.645 173.615 174.090 0.284 0.000 1.035 23 c CA -0.784 55.730 56.329 0.308 0.000 1.361 23 c CB -0.997 41.692 42.510 0.298 0.000 1.804 23 c HN 0.999 nan 8.230 nan 0.000 0.535 24 R N 3.759 124.376 120.500 0.195 0.000 2.234 24 R HA 0.603 4.944 4.340 0.001 0.000 0.324 24 R C 0.564 176.962 176.300 0.162 0.000 1.054 24 R CA -0.066 56.136 56.100 0.170 0.000 0.912 24 R CB 1.204 31.567 30.300 0.106 0.000 1.030 24 R HN 0.527 nan 8.270 nan 0.000 0.455 25 S N 1.250 117.077 115.700 0.211 0.000 2.502 25 S HA 0.077 4.547 4.470 0.001 0.000 0.251 25 S C 0.958 175.620 174.600 0.105 0.000 1.254 25 S CA 0.225 58.519 58.200 0.157 0.000 0.989 25 S CB 0.416 63.755 63.200 0.232 0.000 1.015 25 S HN 0.840 nan 8.310 nan 0.000 0.529 26 S N -1.168 114.581 115.700 0.081 0.000 2.648 26 S HA 0.158 4.628 4.470 0.001 0.000 0.270 26 S C 1.227 175.856 174.600 0.047 0.000 1.082 26 S CA 0.605 58.838 58.200 0.055 0.000 1.116 26 S CB -0.152 63.071 63.200 0.040 0.000 1.040 26 S HN 0.739 nan 8.310 nan 0.000 0.572 27 S N 2.147 117.856 115.700 0.016 0.000 2.741 27 S HA 0.246 4.716 4.470 0.001 0.000 0.245 27 S C 0.678 175.286 174.600 0.014 0.000 1.083 27 S CA -0.033 58.191 58.200 0.039 0.000 0.873 27 S CB -1.033 62.204 63.200 0.062 0.000 0.814 27 S HN 0.728 nan 8.310 nan 0.000 0.476 28 N N 0.980 119.684 118.700 0.008 0.000 2.328 28 N HA 0.329 5.069 4.740 0.001 0.000 0.277 28 N C 1.120 176.603 175.510 -0.046 0.000 1.286 28 N CA -0.155 52.895 53.050 0.001 0.000 0.949 28 N CB 0.036 38.542 38.487 0.031 0.000 1.136 28 N HN 0.233 nan 8.380 nan 0.000 0.550 29 G N -1.094 107.678 108.800 -0.048 0.000 3.026 29 G HA2 -0.050 3.910 3.960 0.001 0.000 0.208 29 G HA3 -0.050 3.910 3.960 0.001 0.000 0.208 29 G C 0.170 174.991 174.900 -0.132 0.000 1.169 29 G CA -0.230 44.830 45.100 -0.068 0.000 0.788 29 G HN 0.563 nan 8.290 nan 0.000 0.533 30 N N 0.085 118.636 118.700 -0.249 0.000 2.476 30 N HA 0.284 5.025 4.740 0.001 0.000 0.275 30 N C -0.922 174.272 175.510 -0.525 0.000 1.190 30 N CA 0.092 52.888 53.050 -0.425 0.000 0.977 30 N CB 1.187 39.263 38.487 -0.686 0.000 1.200 30 N HN -0.217 nan 8.380 nan 0.000 0.515 31 T N 1.858 116.145 114.554 -0.445 0.000 3.064 31 T HA 0.190 4.541 4.350 0.001 0.000 0.367 31 T C -0.563 173.939 174.700 -0.330 0.000 1.202 31 T CA -0.386 61.520 62.100 -0.324 0.000 1.133 31 T CB -0.434 68.391 68.868 -0.072 0.000 1.074 31 T HN 0.268 nan 8.240 nan 0.000 0.519 32 Y N 3.345 123.538 120.300 -0.178 0.000 2.758 32 Y HA 0.221 4.771 4.550 0.001 0.000 0.351 32 Y C 0.459 176.189 175.900 -0.283 0.000 1.214 32 Y CA -1.043 56.944 58.100 -0.188 0.000 1.983 32 Y CB -0.279 38.054 38.460 -0.212 0.000 2.062 32 Y HN 0.361 nan 8.280 nan 0.000 0.416 33 L N 2.631 123.746 121.223 -0.180 0.000 2.265 33 L HA 0.477 4.818 4.340 0.001 0.000 0.289 33 L C -0.435 176.328 176.870 -0.179 0.000 1.033 33 L CA -0.253 54.372 54.840 -0.357 0.000 0.814 33 L CB 0.916 42.562 42.059 -0.689 0.000 1.203 33 L HN 0.442 nan 8.230 nan 0.000 0.423 34 E N 3.669 123.760 120.200 -0.181 0.000 2.320 34 E HA 0.491 4.842 4.350 0.001 0.000 0.264 34 E C -1.764 174.630 176.600 -0.343 0.000 0.923 34 E CA -0.398 55.928 56.400 -0.123 0.000 0.796 34 E CB 1.926 31.610 29.700 -0.026 0.000 1.262 34 E HN 0.514 nan 8.360 nan 0.000 0.428 35 W N 0.541 121.708 121.300 -0.221 0.000 2.844 35 W HA 0.503 5.164 4.660 0.001 0.000 0.340 35 W C -1.139 175.106 176.519 -0.457 0.000 1.093 35 W CA -0.293 56.987 57.345 -0.107 0.000 1.212 35 W CB 1.168 30.656 29.460 0.047 0.000 1.422 35 W HN 0.410 nan 8.180 nan 0.000 0.515 36 Y N 2.530 123.098 120.300 0.448 0.000 2.553 36 Y HA 0.571 5.122 4.550 0.001 0.000 0.347 36 Y C -0.688 175.350 175.900 0.230 0.000 1.019 36 Y CA -1.382 56.876 58.100 0.264 0.000 1.032 36 Y CB 1.865 40.450 38.460 0.208 0.000 1.284 36 Y HN 0.113 nan 8.280 nan 0.000 0.466 37 L N 3.860 125.180 121.223 0.161 0.000 2.342 37 L HA 0.465 4.805 4.340 0.001 0.000 0.276 37 L C -1.172 175.648 176.870 -0.082 0.000 0.997 37 L CA -0.442 54.281 54.840 -0.195 0.000 0.838 37 L CB 1.537 43.383 42.059 -0.356 0.000 1.224 37 L HN 0.899 nan 8.230 nan 0.000 0.416 38 Q N 5.357 125.127 119.800 -0.050 0.000 2.430 38 Q HA 0.318 4.659 4.340 0.001 0.000 0.245 38 Q C -0.835 175.139 176.000 -0.043 0.000 1.021 38 Q CA -0.570 55.236 55.803 0.006 0.000 0.867 38 Q CB 0.995 29.806 28.738 0.121 0.000 1.210 38 Q HN 0.580 nan 8.270 nan 0.000 0.487 39 K N 4.408 124.780 120.400 -0.047 0.000 2.258 39 K HA 0.236 4.556 4.320 0.001 0.000 0.264 39 K C -2.213 174.379 176.600 -0.013 0.000 1.007 39 K CA -1.631 54.635 56.287 -0.034 0.000 0.941 39 K CB 0.223 32.711 32.500 -0.020 0.000 0.966 39 K HN 0.533 nan 8.250 nan 0.000 0.480 40 P HA -0.156 nan 4.420 nan 0.000 0.257 40 P C 0.227 177.526 177.300 -0.002 0.000 1.162 40 P CA 0.792 63.893 63.100 0.002 0.000 0.762 40 P CB -0.015 31.688 31.700 0.006 0.000 0.753 41 G N 2.251 111.048 108.800 -0.004 0.000 2.372 41 G HA2 -0.240 3.721 3.960 0.001 0.000 0.297 41 G HA3 -0.240 3.721 3.960 0.001 0.000 0.297 41 G C -0.273 174.619 174.900 -0.013 0.000 1.005 41 G CA 0.452 45.546 45.100 -0.010 0.000 1.173 41 G HN 0.868 nan 8.290 nan 0.000 0.511 42 Q N -0.353 119.436 119.800 -0.018 0.000 2.378 42 Q HA 0.504 4.845 4.340 0.001 0.000 0.262 42 Q C 0.221 176.203 176.000 -0.030 0.000 0.978 42 Q CA -0.514 55.277 55.803 -0.021 0.000 0.918 42 Q CB 0.980 29.710 28.738 -0.014 0.000 1.415 42 Q HN 0.338 nan 8.270 nan 0.000 0.409 43 S N 4.015 119.691 115.700 -0.040 0.000 2.550 43 S HA 0.109 4.579 4.470 0.001 0.000 0.285 43 S C -2.287 172.285 174.600 -0.047 0.000 1.326 43 S CA -0.276 57.888 58.200 -0.060 0.000 1.037 43 S CB 0.063 63.225 63.200 -0.063 0.000 0.838 43 S HN 0.450 nan 8.310 nan 0.000 0.519 44 P HA 0.322 nan 4.420 nan 0.000 0.274 44 P C -0.621 176.701 177.300 0.037 0.000 1.237 44 P CA -0.383 62.709 63.100 -0.012 0.000 0.793 44 P CB 0.573 32.227 31.700 -0.076 0.000 0.977 45 K N 1.038 121.507 120.400 0.116 0.000 2.267 45 K HA 0.467 4.787 4.320 0.001 0.000 0.246 45 K C -0.850 175.874 176.600 0.207 0.000 0.954 45 K CA -1.027 55.322 56.287 0.103 0.000 0.824 45 K CB 1.362 33.877 32.500 0.025 0.000 1.167 45 K HN 0.354 nan 8.250 nan 0.000 0.431 46 L N 5.024 126.250 121.223 0.004 0.000 2.290 46 L HA 0.197 4.537 4.340 0.001 0.000 0.284 46 L C 0.087 176.818 176.870 -0.232 0.000 1.078 46 L CA 0.289 54.930 54.840 -0.332 0.000 0.815 46 L CB 0.575 42.235 42.059 -0.665 0.000 1.162 46 L HN 0.778 nan 8.230 nan 0.000 0.435 47 L N 5.407 126.515 121.223 -0.191 0.000 2.416 47 L HA 0.260 4.600 4.340 0.001 0.000 0.188 47 L C 0.022 176.972 176.870 0.134 0.000 1.145 47 L CA 0.322 55.148 54.840 -0.023 0.000 0.826 47 L CB 0.294 42.347 42.059 -0.010 0.000 1.064 47 L HN 0.459 nan 8.230 nan 0.000 0.490 48 I N -0.579 120.092 120.570 0.168 0.000 2.410 48 I HA 0.118 4.289 4.170 0.001 0.000 0.286 48 I C 0.340 176.604 176.117 0.245 0.000 1.009 48 I CA -0.480 60.969 61.300 0.249 0.000 1.111 48 I CB 1.590 39.734 38.000 0.239 0.000 1.262 48 I HN 0.110 nan 8.210 nan 0.000 0.443 49 Y N 4.228 124.575 120.300 0.078 0.000 2.228 49 Y HA 0.306 4.857 4.550 0.001 0.000 0.267 49 Y C 1.195 177.147 175.900 0.087 0.000 1.072 49 Y CA -0.033 58.095 58.100 0.046 0.000 1.068 49 Y CB -0.608 37.898 38.460 0.075 0.000 1.015 49 Y HN 0.168 nan 8.280 nan 0.000 0.474 50 K N 0.569 120.908 120.400 -0.103 0.000 2.188 50 K HA 0.029 4.350 4.320 0.001 0.000 0.246 50 K C 1.137 177.725 176.600 -0.019 0.000 1.026 50 K CA 0.626 56.886 56.287 -0.046 0.000 0.871 50 K CB 0.252 32.671 32.500 -0.136 0.000 1.042 50 K HN 0.256 nan 8.250 nan 0.000 0.509 51 V N 0.180 120.108 119.914 0.022 0.000 2.511 51 V HA -0.283 3.838 4.120 0.001 0.000 0.257 51 V C 1.063 177.238 176.094 0.136 0.000 1.088 51 V CA 2.410 64.790 62.300 0.134 0.000 1.098 51 V CB -0.883 31.072 31.823 0.219 0.000 0.674 51 V HN 0.826 nan 8.190 nan 0.000 0.470 52 S N -2.819 112.896 115.700 0.023 0.000 2.998 52 S HA 0.212 4.683 4.470 0.001 0.000 0.256 52 S C -0.012 174.548 174.600 -0.066 0.000 0.970 52 S CA -0.644 57.562 58.200 0.010 0.000 1.238 52 S CB -0.140 63.072 63.200 0.019 0.000 1.170 52 S HN 0.492 nan 8.310 nan 0.000 0.663 53 N N 2.871 121.433 118.700 -0.229 0.000 2.518 53 N HA 0.250 4.990 4.740 0.001 0.000 0.283 53 N C -0.428 175.053 175.510 -0.048 0.000 1.119 53 N CA -0.227 52.626 53.050 -0.328 0.000 0.983 53 N CB 1.054 38.900 38.487 -1.070 0.000 1.139 53 N HN 0.407 nan 8.380 nan 0.000 0.465 54 R N 2.306 122.877 120.500 0.119 0.000 2.198 54 R HA 0.192 4.532 4.340 0.001 0.000 0.339 54 R C -0.533 175.987 176.300 0.366 0.000 1.020 54 R CA -0.562 55.679 56.100 0.235 0.000 0.864 54 R CB 0.155 30.552 30.300 0.162 0.000 1.105 54 R HN 0.325 nan 8.270 nan 0.000 0.463 55 F N 3.637 123.746 119.950 0.265 0.000 2.629 55 F HA -0.073 4.455 4.527 0.001 0.000 0.369 55 F C 0.524 176.373 175.800 0.082 0.000 1.125 55 F CA 0.695 58.789 58.000 0.157 0.000 1.330 55 F CB 0.641 39.669 39.000 0.047 0.000 1.071 55 F HN 0.638 nan 8.300 nan 0.000 0.595 56 S N 3.744 119.124 115.700 -0.532 0.000 2.558 56 S HA 0.388 4.858 4.470 0.001 0.000 0.293 56 S C 1.081 175.554 174.600 -0.211 0.000 1.292 56 S CA -0.111 57.881 58.200 -0.347 0.000 1.063 56 S CB 0.614 63.551 63.200 -0.438 0.000 0.831 56 S HN 1.847 nan 8.310 nan 0.000 0.499 57 G N 1.459 110.216 108.800 -0.070 0.000 2.268 57 G HA2 -0.254 3.707 3.960 0.001 0.000 0.240 57 G HA3 -0.254 3.707 3.960 0.001 0.000 0.240 57 G C 0.088 175.014 174.900 0.043 0.000 1.010 57 G CA -0.101 44.995 45.100 -0.007 0.000 0.618 57 G HN 1.298 nan 8.290 nan 0.000 0.516 58 V N 4.099 124.054 119.914 0.068 0.000 2.614 58 V HA 0.469 4.589 4.120 0.001 0.000 0.291 58 V C -0.931 175.235 176.094 0.120 0.000 1.049 58 V CA -0.944 61.393 62.300 0.060 0.000 1.038 58 V CB 1.219 33.065 31.823 0.038 0.000 0.980 58 V HN 0.340 nan 8.190 nan 0.000 0.481 59 P HA 0.182 nan 4.420 nan 0.000 0.274 59 P C 0.128 177.579 177.300 0.253 0.000 1.231 59 P CA -0.339 62.889 63.100 0.213 0.000 0.790 59 P CB 0.934 32.770 31.700 0.227 0.000 0.951 60 D N 1.392 121.878 120.400 0.143 0.000 2.203 60 D HA -0.183 4.457 4.640 0.001 0.000 0.199 60 D C 1.915 178.256 176.300 0.069 0.000 0.997 60 D CA 1.293 55.351 54.000 0.097 0.000 0.863 60 D CB -0.132 40.697 40.800 0.049 0.000 0.928 60 D HN 0.450 nan 8.370 nan 0.000 0.458 61 R N -0.284 120.237 120.500 0.035 0.000 2.133 61 R HA -0.145 4.195 4.340 0.001 0.000 0.247 61 R C 0.657 176.795 176.300 -0.270 0.000 1.151 61 R CA 0.593 56.598 56.100 -0.157 0.000 0.971 61 R CB -0.452 29.674 30.300 -0.289 0.000 0.866 61 R HN 0.189 nan 8.270 nan 0.000 0.447 62 F N 0.757 120.699 119.950 -0.013 0.000 2.399 62 F HA 0.183 4.710 4.527 0.001 0.000 0.342 62 F C 0.557 176.333 175.800 -0.041 0.000 1.106 62 F CA -0.185 57.793 58.000 -0.037 0.000 1.196 62 F CB 1.362 40.368 39.000 0.010 0.000 1.163 62 F HN -0.056 nan 8.300 nan 0.000 0.547 63 S N 0.269 116.011 115.700 0.069 0.000 2.556 63 S HA 0.764 5.234 4.470 0.001 0.000 0.280 63 S C -0.785 173.778 174.600 -0.062 0.000 1.141 63 S CA -0.885 57.325 58.200 0.016 0.000 0.883 63 S CB 1.132 64.324 63.200 -0.013 0.000 1.103 63 S HN 1.000 nan 8.310 nan 0.000 0.453 64 G N 0.337 109.125 108.800 -0.020 0.000 2.816 64 G HA2 0.938 4.898 3.960 0.001 0.000 0.288 64 G HA3 0.938 4.898 3.960 0.001 0.000 0.288 64 G C -0.557 174.382 174.900 0.066 0.000 1.334 64 G CA -0.352 44.737 45.100 -0.017 0.000 0.978 64 G HN 2.010 nan 8.290 nan 0.000 0.493 65 S N -2.848 112.938 115.700 0.144 0.000 2.627 65 S HA 0.569 5.039 4.470 0.001 0.000 0.270 65 S C 0.103 174.791 174.600 0.147 0.000 1.147 65 S CA 0.412 58.687 58.200 0.126 0.000 0.944 65 S CB 0.551 63.775 63.200 0.041 0.000 1.201 65 S HN 2.661 nan 8.310 nan 0.000 0.479 66 G N 0.691 109.512 108.800 0.035 0.000 2.623 66 G HA2 -0.009 3.952 3.960 0.001 0.000 0.281 66 G HA3 -0.009 3.952 3.960 0.001 0.000 0.281 66 G C -0.029 174.691 174.900 -0.300 0.000 1.087 66 G CA -0.077 44.961 45.100 -0.102 0.000 1.244 66 G HN 1.298 nan 8.290 nan 0.000 0.544 67 S N -0.219 115.393 115.700 -0.146 0.000 2.569 67 S HA 0.654 5.125 4.470 0.001 0.000 0.274 67 S C 1.418 175.797 174.600 -0.368 0.000 1.353 67 S CA 1.449 59.569 58.200 -0.133 0.000 1.023 67 S CB 1.372 64.576 63.200 0.007 0.000 0.876 67 S HN 2.370 nan 8.310 nan 0.000 0.540 68 G N 1.268 109.892 108.800 -0.293 0.000 2.460 68 G HA2 -0.127 3.834 3.960 0.001 0.000 0.208 68 G HA3 -0.127 3.834 3.960 0.001 0.000 0.208 68 G C 0.299 175.103 174.900 -0.161 0.000 1.185 68 G CA 0.078 45.046 45.100 -0.221 0.000 1.262 68 G HN 0.645 nan 8.290 nan 0.000 0.522 69 T N 1.115 115.533 114.554 -0.227 0.000 3.004 69 T HA 0.344 4.695 4.350 0.001 0.000 0.266 69 T C -0.589 174.077 174.700 -0.056 0.000 0.986 69 T CA 0.471 62.584 62.100 0.021 0.000 0.902 69 T CB 0.507 69.399 68.868 0.040 0.000 1.118 69 T HN 0.391 nan 8.240 nan 0.000 0.522 70 D N 1.470 121.643 120.400 -0.378 0.000 2.414 70 D HA 0.469 5.110 4.640 0.001 0.000 0.232 70 D C -1.175 174.835 176.300 -0.484 0.000 1.070 70 D CA -0.226 53.633 54.000 -0.236 0.000 0.839 70 D CB 1.084 41.803 40.800 -0.135 0.000 1.079 70 D HN 0.160 nan 8.370 nan 0.000 0.521 71 F N 0.365 120.386 119.950 0.119 0.000 2.532 71 F HA 0.457 4.985 4.527 0.001 0.000 0.321 71 F C 0.757 176.712 175.800 0.259 0.000 1.089 71 F CA -0.787 57.321 58.000 0.181 0.000 0.926 71 F CB 2.435 41.559 39.000 0.206 0.000 1.168 71 F HN -0.065 nan 8.300 nan 0.000 0.459 72 T N 4.488 119.251 114.554 0.349 0.000 2.991 72 T HA 0.434 4.785 4.350 0.001 0.000 0.303 72 T C -1.756 172.910 174.700 -0.058 0.000 1.015 72 T CA -0.627 61.578 62.100 0.176 0.000 1.007 72 T CB 0.848 69.748 68.868 0.053 0.000 1.034 72 T HN 0.598 nan 8.240 nan 0.000 0.446 73 L N 4.989 125.936 121.223 -0.461 0.000 2.312 73 L HA 0.679 5.019 4.340 0.001 0.000 0.281 73 L C -0.716 175.852 176.870 -0.503 0.000 1.070 73 L CA -0.272 54.051 54.840 -0.862 0.000 0.805 73 L CB 0.908 41.733 42.059 -2.057 0.000 1.174 73 L HN 0.798 nan 8.230 nan 0.000 0.434 74 K N 5.961 126.142 120.400 -0.364 0.000 2.426 74 K HA 0.535 4.856 4.320 0.001 0.000 0.251 74 K C -1.208 175.198 176.600 -0.324 0.000 0.941 74 K CA -0.682 55.431 56.287 -0.290 0.000 0.808 74 K CB 3.097 35.481 32.500 -0.193 0.000 1.265 74 K HN 0.642 nan 8.250 nan 0.000 0.432 75 I N 2.121 122.472 120.570 -0.364 0.000 2.476 75 I HA 0.050 4.220 4.170 0.001 0.000 0.281 75 I C 1.009 176.928 176.117 -0.331 0.000 1.040 75 I CA -0.219 60.782 61.300 -0.497 0.000 1.094 75 I CB 1.438 39.014 38.000 -0.706 0.000 1.219 75 I HN 0.834 nan 8.210 nan 0.000 0.450 76 S N 6.944 122.485 115.700 -0.265 0.000 2.380 76 S HA -0.085 4.386 4.470 0.001 0.000 0.229 76 S C 0.897 175.407 174.600 -0.150 0.000 1.043 76 S CA 0.857 58.954 58.200 -0.172 0.000 1.038 76 S CB -0.152 62.971 63.200 -0.128 0.000 0.872 76 S HN 0.739 nan 8.310 nan 0.000 0.456 77 R N 0.503 120.901 120.500 -0.170 0.000 2.564 77 R HA 0.512 4.853 4.340 0.001 0.000 0.284 77 R C -1.504 174.709 176.300 -0.145 0.000 1.031 77 R CA -0.564 55.463 56.100 -0.122 0.000 0.904 77 R CB 2.413 32.666 30.300 -0.079 0.000 1.199 77 R HN 0.263 nan 8.270 nan 0.000 0.443 78 V N 0.208 120.058 119.914 -0.107 0.000 2.348 78 V HA 0.424 4.544 4.120 0.001 0.000 0.270 78 V C 0.031 176.116 176.094 -0.015 0.000 1.037 78 V CA -0.744 61.508 62.300 -0.079 0.000 0.872 78 V CB 1.210 32.997 31.823 -0.060 0.000 1.002 78 V HN 0.555 nan 8.190 nan 0.000 0.464 79 E N 3.755 123.966 120.200 0.019 0.000 2.374 79 E HA 0.643 4.994 4.350 0.001 0.000 0.260 79 E C 1.258 177.898 176.600 0.067 0.000 1.101 79 E CA 0.310 56.738 56.400 0.046 0.000 0.907 79 E CB 1.538 31.280 29.700 0.069 0.000 1.014 79 E HN 0.845 nan 8.360 nan 0.000 0.427 80 A N 2.602 125.455 122.820 0.055 0.000 1.940 80 A HA -0.208 4.113 4.320 0.001 0.000 0.219 80 A C 1.408 179.038 177.584 0.076 0.000 1.176 80 A CA 1.821 53.893 52.037 0.057 0.000 0.631 80 A CB -0.633 18.392 19.000 0.042 0.000 0.814 80 A HN 0.649 nan 8.150 nan 0.000 0.446 81 E N 0.126 120.377 120.200 0.084 0.000 2.515 81 E HA -0.148 4.202 4.350 0.001 0.000 0.201 81 E C -0.010 176.674 176.600 0.140 0.000 1.071 81 E CA 1.013 57.469 56.400 0.093 0.000 0.880 81 E CB -0.356 29.396 29.700 0.086 0.000 0.828 81 E HN 0.590 nan 8.360 nan 0.000 0.540 82 D N 0.450 120.963 120.400 0.187 0.000 2.355 82 D HA 0.047 4.688 4.640 0.001 0.000 0.206 82 D C 0.373 176.841 176.300 0.280 0.000 1.010 82 D CA -0.112 54.081 54.000 0.321 0.000 0.875 82 D CB 0.247 41.264 40.800 0.362 0.000 0.966 82 D HN 0.107 nan 8.370 nan 0.000 0.512 83 L N 0.947 122.275 121.223 0.174 0.000 2.578 83 L HA 0.325 4.665 4.340 0.001 0.000 0.279 83 L C 1.381 178.296 176.870 0.075 0.000 1.227 83 L CA 0.881 55.804 54.840 0.138 0.000 0.900 83 L CB -0.264 41.847 42.059 0.087 0.000 1.144 83 L HN 0.143 nan 8.230 nan 0.000 0.496 84 G N 2.286 111.120 108.800 0.056 0.000 2.367 84 G HA2 0.348 4.308 3.960 0.001 0.000 0.272 84 G HA3 0.348 4.308 3.960 0.001 0.000 0.272 84 G C -1.868 172.990 174.900 -0.069 0.000 1.271 84 G CA -0.531 44.538 45.100 -0.051 0.000 0.893 84 G HN 0.334 nan 8.290 nan 0.000 0.485 85 V N 0.887 120.700 119.914 -0.169 0.000 2.444 85 V HA 0.589 4.710 4.120 0.001 0.000 0.294 85 V C -1.200 174.710 176.094 -0.307 0.000 1.022 85 V CA -0.634 61.562 62.300 -0.173 0.000 0.850 85 V CB 1.095 32.807 31.823 -0.185 0.000 0.992 85 V HN 0.574 nan 8.190 nan 0.000 0.426 86 Y N 4.189 124.444 120.300 -0.076 0.000 2.323 86 Y HA 0.662 5.213 4.550 0.001 0.000 0.331 86 Y C -0.408 175.490 175.900 -0.004 0.000 1.092 86 Y CA -0.477 57.694 58.100 0.119 0.000 1.150 86 Y CB 1.308 39.937 38.460 0.282 0.000 1.200 86 Y HN 0.523 nan 8.280 nan 0.000 0.472 87 Y N 1.020 121.623 120.300 0.505 0.000 2.462 87 Y HA 0.540 5.090 4.550 0.001 0.000 0.346 87 Y C -0.342 175.674 175.900 0.194 0.000 0.976 87 Y CA -1.537 56.781 58.100 0.363 0.000 1.044 87 Y CB 1.531 40.215 38.460 0.373 0.000 1.230 87 Y HN 0.700 nan 8.280 nan 0.000 0.455 88 c N 1.235 119.810 118.600 -0.041 0.000 2.355 88 c HA 0.774 5.345 4.570 0.001 0.000 0.332 88 c C -0.695 173.296 174.090 -0.165 0.000 1.255 88 c CA -1.235 54.673 56.329 -0.701 0.000 1.792 88 c CB -0.148 41.565 42.510 -1.327 0.000 2.300 88 c HN 0.729 nan 8.230 nan 0.000 0.515 89 F N 2.980 122.701 119.950 -0.383 0.000 2.482 89 F HA 0.442 4.970 4.527 0.001 0.000 0.331 89 F C -0.041 175.514 175.800 -0.408 0.000 1.115 89 F CA -0.451 57.277 58.000 -0.453 0.000 0.955 89 F CB 1.362 40.074 39.000 -0.480 0.000 1.136 89 F HN 0.805 nan 8.300 nan 0.000 0.452 90 Q N 4.424 123.568 119.800 -1.094 0.000 2.360 90 Q HA 0.342 4.682 4.340 0.001 0.000 0.254 90 Q C -0.107 175.145 176.000 -1.246 0.000 0.975 90 Q CA -0.021 55.263 55.803 -0.866 0.000 0.912 90 Q CB 1.390 29.827 28.738 -0.501 0.000 1.212 90 Q HN 1.045 nan 8.270 nan 0.000 0.452 91 G N 2.173 110.486 108.800 -0.813 0.000 3.324 91 G HA2 -0.014 3.947 3.960 0.001 0.000 0.251 91 G HA3 -0.014 3.947 3.960 0.001 0.000 0.251 91 G C 0.772 175.423 174.900 -0.415 0.000 1.072 91 G CA 0.307 44.934 45.100 -0.789 0.000 0.787 91 G HN 0.633 nan 8.290 nan 0.000 0.537 92 S N -0.618 115.000 115.700 -0.137 0.000 2.540 92 S HA 0.271 4.741 4.470 0.001 0.000 0.218 92 S C 0.187 174.690 174.600 -0.161 0.000 0.977 92 S CA -0.341 57.831 58.200 -0.045 0.000 0.918 92 S CB 0.206 63.248 63.200 -0.263 0.000 0.806 92 S HN 0.205 nan 8.310 nan 0.000 0.496 93 H N 0.873 120.101 119.070 0.265 0.000 2.924 93 H HA 0.445 5.001 4.556 0.001 0.000 0.333 93 H C -1.138 174.176 175.328 -0.024 0.000 0.979 93 H CA -0.849 55.276 56.048 0.129 0.000 1.326 93 H CB 1.686 31.465 29.762 0.028 0.000 1.600 93 H HN 0.003 nan 8.280 nan 0.000 0.520 94 V N 6.016 125.853 119.914 -0.128 0.000 2.508 94 V HA 0.113 4.234 4.120 0.001 0.000 0.281 94 V C -1.428 174.540 176.094 -0.209 0.000 1.041 94 V CA -1.153 60.849 62.300 -0.498 0.000 1.016 94 V CB 0.662 32.214 31.823 -0.452 0.000 0.984 94 V HN 0.613 nan 8.190 nan 0.000 0.478 95 P HA 0.185 nan 4.420 nan 0.000 0.274 95 P C -0.826 176.395 177.300 -0.132 0.000 1.291 95 P CA -0.390 62.584 63.100 -0.209 0.000 0.815 95 P CB 0.064 31.712 31.700 -0.086 0.000 0.897 96 Y N 1.679 121.966 120.300 -0.022 0.000 2.805 96 Y HA 0.178 4.729 4.550 0.001 0.000 0.337 96 Y C 1.791 177.619 175.900 -0.120 0.000 1.252 96 Y CA 0.165 58.165 58.100 -0.167 0.000 1.515 96 Y CB -0.228 38.191 38.460 -0.068 0.000 1.305 96 Y HN 0.408 nan 8.280 nan 0.000 0.600 97 T N 0.007 114.449 114.554 -0.188 0.000 2.906 97 T HA 0.775 5.126 4.350 0.001 0.000 0.295 97 T C -0.971 173.658 174.700 -0.119 0.000 1.075 97 T CA -0.947 61.139 62.100 -0.023 0.000 1.005 97 T CB 1.325 70.196 68.868 0.005 0.000 1.136 97 T HN 0.225 nan 8.240 nan 0.000 0.498 98 F N 0.195 120.258 119.950 0.188 0.000 2.509 98 F HA 0.740 5.268 4.527 0.001 0.000 0.334 98 F C 1.313 177.195 175.800 0.136 0.000 1.060 98 F CA -0.324 57.804 58.000 0.214 0.000 0.997 98 F CB 1.480 40.555 39.000 0.124 0.000 1.271 98 F HN 1.012 nan 8.300 nan 0.000 0.488 99 G N -0.376 108.649 108.800 0.376 0.000 2.547 99 G HA2 0.404 4.365 3.960 0.001 0.000 0.291 99 G HA3 0.404 4.365 3.960 0.001 0.000 0.291 99 G C 0.855 175.976 174.900 0.370 0.000 1.211 99 G CA -0.307 44.955 45.100 0.270 0.000 0.950 99 G HN 0.899 nan 8.290 nan 0.000 0.504 100 G N -1.562 107.396 108.800 0.263 0.000 2.744 100 G HA2 0.472 4.432 3.960 0.001 0.000 0.211 100 G HA3 0.472 4.432 3.960 0.001 0.000 0.211 100 G C 0.975 176.036 174.900 0.268 0.000 1.143 100 G CA 0.982 46.236 45.100 0.256 0.000 0.788 100 G HN 1.948 nan 8.290 nan 0.000 0.534 101 G N -1.954 106.952 108.800 0.177 0.000 2.663 101 G HA2 0.307 4.267 3.960 0.001 0.000 0.686 101 G HA3 0.307 4.267 3.960 0.001 0.000 0.686 101 G C -0.375 174.497 174.900 -0.047 0.000 1.288 101 G CA 0.042 45.007 45.100 -0.225 0.000 0.836 101 G HN 1.101 nan 8.290 nan 0.000 0.584 102 T N -0.288 114.237 114.554 -0.048 0.000 3.313 102 T HA 0.509 4.859 4.350 0.001 0.000 0.333 102 T C -0.093 174.667 174.700 0.101 0.000 0.904 102 T CA 0.060 62.203 62.100 0.071 0.000 1.079 102 T CB 0.438 69.394 68.868 0.147 0.000 1.017 102 T HN 0.871 nan 8.240 nan 0.000 0.471 103 K N 3.938 124.370 120.400 0.055 0.000 2.448 103 K HA 0.243 4.564 4.320 0.001 0.000 0.278 103 K C -0.201 176.472 176.600 0.122 0.000 1.009 103 K CA -0.390 55.940 56.287 0.072 0.000 0.995 103 K CB 0.412 32.936 32.500 0.040 0.000 0.917 103 K HN 0.588 nan 8.250 nan 0.000 0.481 104 L N 6.653 127.980 121.223 0.173 0.000 2.599 104 L HA 0.127 4.467 4.340 0.001 0.000 0.241 104 L C 0.644 177.585 176.870 0.118 0.000 1.207 104 L CA -0.143 54.801 54.840 0.173 0.000 0.987 104 L CB 0.047 42.308 42.059 0.336 0.000 1.318 104 L HN 0.920 nan 8.230 nan 0.000 0.458 105 E N 2.407 122.652 120.200 0.075 0.000 2.928 105 E HA 0.039 4.390 4.350 0.001 0.000 0.352 105 E C 0.141 176.766 176.600 0.042 0.000 0.523 105 E CA -0.214 56.218 56.400 0.055 0.000 2.011 105 E CB 0.742 30.467 29.700 0.042 0.000 1.898 105 E HN 0.403 nan 8.360 nan 0.000 0.516 106 K N -0.382 120.026 120.400 0.014 0.000 3.149 106 K HA 0.274 4.595 4.320 0.001 0.000 0.270 106 K C 0.361 176.966 176.600 0.008 0.000 1.757 106 K CA -0.487 55.806 56.287 0.010 0.000 1.163 106 K CB 0.686 33.189 32.500 0.005 0.000 2.516 106 K HN 0.070 nan 8.250 nan 0.000 0.565 107 R N 0.000 120.503 120.500 0.005 0.000 2.786 107 R HA 0.000 4.341 4.340 0.001 0.000 0.208 107 R CA 0.000 56.102 56.100 0.004 0.000 0.921 107 R CB 0.000 30.301 30.300 0.002 0.000 0.687 107 R HN 0.000 nan 8.270 nan 0.000 0.535