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 3ull_1_B DATA FIRST_RESID 10 DATA SEQUENCE LERSLNRVHL LGRVGQDPVL RQVEGKNPVT IFSLATNEMW RSXXXXXXXX DATA SEQUENCE XXXXXKTTWH RISVFRPGLR DVAYQYVKKG SRIYLEGKID YGEYMDKNNV DATA SEQUENCE RRQATTIIAD NIIFLS 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.871 176.870 0.002 0.000 1.165 10 L CA 0.000 54.841 54.840 0.001 0.000 0.813 10 L CB 0.000 42.059 42.059 0.000 0.000 0.961 11 E N 3.979 124.181 120.200 0.003 0.000 2.614 11 E HA -0.015 4.335 4.350 -0.001 0.000 0.245 11 E C -0.803 175.800 176.600 0.005 0.000 1.039 11 E CA -0.119 56.283 56.400 0.004 0.000 0.948 11 E CB 0.457 30.160 29.700 0.005 0.000 0.937 11 E HN 0.275 nan 8.360 nan 0.000 0.498 12 R N 2.603 123.106 120.500 0.006 0.000 2.438 12 R HA 0.223 4.562 4.340 -0.001 0.000 0.287 12 R C -0.289 176.016 176.300 0.009 0.000 1.077 12 R CA -0.085 56.019 56.100 0.006 0.000 1.034 12 R CB 1.253 31.557 30.300 0.007 0.000 0.993 12 R HN 0.421 nan 8.270 nan 0.000 0.459 13 S N 1.694 117.399 115.700 0.008 0.000 2.671 13 S HA 0.607 5.076 4.470 -0.001 0.000 0.299 13 S C -0.661 173.946 174.600 0.011 0.000 1.116 13 S CA -0.763 57.443 58.200 0.011 0.000 0.912 13 S CB 2.087 65.293 63.200 0.011 0.000 1.130 13 S HN 0.373 nan 8.310 nan 0.000 0.501 14 L N 2.270 123.502 121.223 0.015 0.000 2.410 14 L HA 0.608 4.948 4.340 -0.001 0.000 0.270 14 L C -1.368 175.509 176.870 0.012 0.000 0.983 14 L CA -0.448 54.400 54.840 0.014 0.000 0.822 14 L CB 1.791 43.865 42.059 0.025 0.000 1.285 14 L HN 0.658 nan 8.230 nan 0.000 0.409 15 N N 4.273 122.970 118.700 -0.005 0.000 2.653 15 N HA 0.319 5.058 4.740 -0.001 0.000 0.261 15 N C -1.518 173.960 175.510 -0.053 0.000 1.216 15 N CA -0.407 52.633 53.050 -0.017 0.000 0.784 15 N CB 1.193 39.669 38.487 -0.018 0.000 1.327 15 N HN 0.615 nan 8.380 nan 0.000 0.539 16 R N 2.088 122.548 120.500 -0.067 0.000 2.532 16 R HA 0.583 4.922 4.340 -0.001 0.000 0.297 16 R C -1.034 175.126 176.300 -0.233 0.000 0.984 16 R CA -0.689 55.308 56.100 -0.172 0.000 0.884 16 R CB 1.424 31.607 30.300 -0.195 0.000 1.182 16 R HN 0.197 nan 8.270 nan 0.000 0.442 17 V N 0.628 120.362 119.914 -0.300 0.000 2.581 17 V HA 0.597 4.716 4.120 -0.001 0.000 0.303 17 V C -1.030 174.809 176.094 -0.425 0.000 1.041 17 V CA -0.885 61.267 62.300 -0.247 0.000 0.907 17 V CB 1.716 33.447 31.823 -0.153 0.000 0.994 17 V HN 0.828 nan 8.190 nan 0.000 0.442 18 H N 4.285 123.292 119.070 -0.106 0.000 2.587 18 H HA 0.811 5.366 4.556 -0.001 0.000 0.325 18 H C -0.640 174.535 175.328 -0.256 0.000 1.012 18 H CA -0.452 55.487 56.048 -0.182 0.000 1.213 18 H CB 1.511 31.279 29.762 0.009 0.000 1.431 18 H HN 0.687 nan 8.280 nan 0.000 0.492 19 L N 3.289 124.298 121.223 -0.358 0.000 2.354 19 L HA 0.560 4.899 4.340 -0.001 0.000 0.264 19 L C -1.233 175.497 176.870 -0.234 0.000 1.008 19 L CA -1.186 53.492 54.840 -0.270 0.000 0.819 19 L CB 2.352 44.206 42.059 -0.342 0.000 1.339 19 L HN 0.395 nan 8.230 nan 0.000 0.420 20 L N 1.526 122.734 121.223 -0.024 0.000 2.580 20 L HA 0.903 5.243 4.340 -0.001 0.000 0.266 20 L C -0.641 176.287 176.870 0.097 0.000 0.955 20 L CA 0.366 55.295 54.840 0.149 0.000 0.886 20 L CB 1.663 43.906 42.059 0.307 0.000 1.263 20 L HN 0.681 nan 8.230 nan 0.000 0.406 21 G N 3.400 112.264 108.800 0.107 0.000 2.561 21 G HA2 0.445 4.404 3.960 -0.001 0.000 0.310 21 G HA3 0.445 4.404 3.960 -0.001 0.000 0.310 21 G C -1.651 173.308 174.900 0.098 0.000 1.292 21 G CA -1.040 44.102 45.100 0.070 0.000 0.811 21 G HN 0.410 nan 8.290 nan 0.000 0.482 22 R N 0.029 120.567 120.500 0.065 0.000 2.346 22 R HA 0.507 4.846 4.340 -0.001 0.000 0.311 22 R C -0.362 176.021 176.300 0.139 0.000 0.983 22 R CA -0.552 55.603 56.100 0.092 0.000 0.880 22 R CB 1.942 32.285 30.300 0.070 0.000 1.100 22 R HN 0.282 nan 8.270 nan 0.000 0.453 23 V N 2.611 122.617 119.914 0.155 0.000 2.521 23 V HA 0.038 4.158 4.120 -0.001 0.000 0.286 23 V C 1.521 177.770 176.094 0.260 0.000 1.034 23 V CA 0.680 63.109 62.300 0.214 0.000 1.045 23 V CB 1.255 33.116 31.823 0.063 0.000 0.974 23 V HN 1.042 nan 8.190 nan 0.000 0.480 24 G N 4.291 113.339 108.800 0.413 0.000 2.662 24 G HA2 0.144 4.103 3.960 -0.001 0.000 0.212 24 G HA3 0.144 4.103 3.960 -0.001 0.000 0.212 24 G C 0.376 175.387 174.900 0.186 0.000 1.141 24 G CA 0.341 45.715 45.100 0.456 0.000 0.797 24 G HN 0.763 nan 8.290 nan 0.000 0.531 25 Q N -0.104 119.795 119.800 0.166 0.000 2.379 25 Q HA 0.411 4.750 4.340 -0.001 0.000 0.278 25 Q C -1.951 174.091 176.000 0.070 0.000 1.068 25 Q CA -1.003 54.851 55.803 0.084 0.000 0.816 25 Q CB 1.658 30.431 28.738 0.058 0.000 1.387 25 Q HN -0.096 nan 8.270 nan 0.000 0.413 26 D N 3.288 123.702 120.400 0.023 0.000 2.383 26 D HA 0.157 4.796 4.640 -0.001 0.000 0.252 26 D C -2.078 174.236 176.300 0.024 0.000 1.166 26 D CA -0.845 53.144 54.000 -0.017 0.000 0.879 26 D CB 0.841 41.621 40.800 -0.034 0.000 1.164 26 D HN 0.372 nan 8.370 nan 0.000 0.462 27 P HA -0.065 nan 4.420 nan 0.000 0.264 27 P C -0.433 177.006 177.300 0.232 0.000 1.183 27 P CA -0.072 63.116 63.100 0.147 0.000 0.763 27 P CB 0.585 32.365 31.700 0.132 0.000 0.807 28 V N 2.114 122.136 119.914 0.180 0.000 2.417 28 V HA 0.401 4.520 4.120 -0.001 0.000 0.291 28 V C -0.203 175.905 176.094 0.024 0.000 1.024 28 V CA -0.809 61.557 62.300 0.110 0.000 0.861 28 V CB 1.207 33.057 31.823 0.047 0.000 0.985 28 V HN 0.280 nan 8.190 nan 0.000 0.436 29 L N 6.186 127.359 121.223 -0.084 0.000 2.342 29 L HA 0.495 4.834 4.340 -0.001 0.000 0.285 29 L C 0.525 177.311 176.870 -0.140 0.000 1.095 29 L CA -0.009 54.708 54.840 -0.205 0.000 0.843 29 L CB 0.207 42.019 42.059 -0.413 0.000 1.201 29 L HN 0.680 nan 8.230 nan 0.000 0.445 30 R N 2.969 123.390 120.500 -0.132 0.000 2.856 30 R HA 0.521 4.861 4.340 -0.001 0.000 0.258 30 R C -0.794 175.435 176.300 -0.119 0.000 1.066 30 R CA -0.752 55.279 56.100 -0.115 0.000 1.045 30 R CB 1.939 32.169 30.300 -0.118 0.000 1.178 30 R HN 0.500 nan 8.270 nan 0.000 0.499 31 Q N 0.878 120.627 119.800 -0.085 0.000 2.295 31 Q HA 0.272 4.611 4.340 -0.001 0.000 0.259 31 Q C -1.395 174.590 176.000 -0.025 0.000 0.966 31 Q CA -0.451 55.319 55.803 -0.055 0.000 0.763 31 Q CB 1.999 30.709 28.738 -0.046 0.000 1.283 31 Q HN 0.327 nan 8.270 nan 0.000 0.445 32 V N 4.895 124.817 119.914 0.013 0.000 2.572 32 V HA 0.071 4.190 4.120 -0.001 0.000 0.291 32 V C 0.615 176.734 176.094 0.041 0.000 1.039 32 V CA 0.571 62.903 62.300 0.053 0.000 1.055 32 V CB 0.536 32.464 31.823 0.175 0.000 0.969 32 V HN 1.044 nan 8.190 nan 0.000 0.482 33 E N 2.848 123.060 120.200 0.020 0.000 3.303 33 E HA -0.313 4.036 4.350 -0.001 0.000 0.309 33 E C 1.391 177.993 176.600 0.004 0.000 1.470 33 E CA 0.874 57.280 56.400 0.011 0.000 1.869 33 E CB -1.305 28.404 29.700 0.016 0.000 1.914 33 E HN 0.785 nan 8.360 nan 0.000 0.498 34 G N 0.521 109.323 108.800 0.004 0.000 2.424 34 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.214 34 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.214 34 G C 0.097 174.997 174.900 -0.000 0.000 1.202 34 G CA 0.993 46.093 45.100 -0.001 0.000 0.793 34 G HN 0.138 nan 8.290 nan 0.000 0.534 35 K N 0.246 120.650 120.400 0.006 0.000 2.613 35 K HA 0.407 4.726 4.320 -0.001 0.000 0.248 35 K C -1.717 174.899 176.600 0.027 0.000 0.959 35 K CA -0.574 55.718 56.287 0.009 0.000 0.855 35 K CB 1.661 34.163 32.500 0.004 0.000 1.143 35 K HN 0.147 nan 8.250 nan 0.000 0.437 36 N N 3.287 122.011 118.700 0.040 0.000 3.321 36 N HA 0.157 4.897 4.740 -0.001 0.000 0.217 36 N C -3.223 172.337 175.510 0.082 0.000 1.405 36 N CA -1.122 51.982 53.050 0.091 0.000 0.799 36 N CB 1.295 39.866 38.487 0.140 0.000 1.619 36 N HN 0.153 nan 8.380 nan 0.000 0.648 37 P HA 0.246 nan 4.420 nan 0.000 0.271 37 P C -0.870 176.388 177.300 -0.070 0.000 1.220 37 P CA -0.209 62.877 63.100 -0.023 0.000 0.768 37 P CB 0.938 32.621 31.700 -0.027 0.000 0.848 38 V N 2.511 122.304 119.914 -0.203 0.000 2.888 38 V HA 0.496 4.615 4.120 -0.001 0.000 0.309 38 V C -0.157 175.794 176.094 -0.239 0.000 1.114 38 V CA -0.578 61.486 62.300 -0.393 0.000 0.940 38 V CB 2.372 33.743 31.823 -0.753 0.000 1.021 38 V HN 0.356 nan 8.190 nan 0.000 0.426 39 T N 4.709 119.162 114.554 -0.168 0.000 2.823 39 T HA 0.796 5.146 4.350 -0.001 0.000 0.279 39 T C -0.523 174.171 174.700 -0.010 0.000 0.998 39 T CA -0.229 61.859 62.100 -0.021 0.000 0.994 39 T CB 1.285 70.221 68.868 0.113 0.000 0.960 39 T HN 0.483 nan 8.240 nan 0.000 0.448 40 I N 3.868 124.477 120.570 0.064 0.000 2.582 40 I HA 0.638 4.807 4.170 -0.001 0.000 0.292 40 I C -0.998 175.250 176.117 0.218 0.000 1.066 40 I CA -1.040 60.273 61.300 0.021 0.000 1.053 40 I CB 1.656 39.624 38.000 -0.054 0.000 1.241 40 I HN 0.665 nan 8.210 nan 0.000 0.421 41 F N 2.650 122.606 119.950 0.009 0.000 2.754 41 F HA 0.824 5.350 4.527 -0.001 0.000 0.320 41 F C -0.605 175.237 175.800 0.069 0.000 1.156 41 F CA -1.060 56.962 58.000 0.037 0.000 0.950 41 F CB 1.122 40.148 39.000 0.043 0.000 1.388 41 F HN 0.343 nan 8.300 nan 0.000 0.485 42 S N 0.947 116.848 115.700 0.335 0.000 2.568 42 S HA 0.853 5.323 4.470 -0.001 0.000 0.302 42 S C -1.439 173.451 174.600 0.484 0.000 1.082 42 S CA -0.671 57.717 58.200 0.312 0.000 1.009 42 S CB 1.919 65.302 63.200 0.306 0.000 1.069 42 S HN 1.111 nan 8.310 nan 0.000 0.500 43 L N 1.680 123.156 121.223 0.421 0.000 2.438 43 L HA 0.822 5.162 4.340 -0.001 0.000 0.270 43 L C -0.594 176.403 176.870 0.212 0.000 0.972 43 L CA -0.524 54.503 54.840 0.311 0.000 0.831 43 L CB 1.746 43.911 42.059 0.176 0.000 1.273 43 L HN 1.033 nan 8.230 nan 0.000 0.405 44 A N 2.753 125.506 122.820 -0.111 0.000 2.290 44 A HA 0.752 5.071 4.320 -0.001 0.000 0.310 44 A C -0.137 177.316 177.584 -0.220 0.000 1.202 44 A CA 0.056 51.745 52.037 -0.579 0.000 0.837 44 A CB 0.475 18.803 19.000 -1.121 0.000 1.139 44 A HN 0.728 nan 8.150 nan 0.000 0.509 45 T N 0.224 114.699 114.554 -0.132 0.000 2.908 45 T HA 0.725 5.074 4.350 -0.001 0.000 0.290 45 T C -0.708 173.935 174.700 -0.095 0.000 1.034 45 T CA -0.843 61.234 62.100 -0.038 0.000 1.010 45 T CB 1.318 70.242 68.868 0.094 0.000 1.068 45 T HN 0.928 nan 8.240 nan 0.000 0.481 46 N N 0.008 118.675 118.700 -0.056 0.000 2.331 46 N HA 0.601 5.341 4.740 -0.001 0.000 0.280 46 N C -1.711 173.797 175.510 -0.003 0.000 1.155 46 N CA -1.027 51.995 53.050 -0.048 0.000 0.822 46 N CB 2.081 40.523 38.487 -0.075 0.000 1.619 46 N HN 0.443 nan 8.380 nan 0.000 0.476 47 E N 1.192 121.400 120.200 0.014 0.000 2.256 47 E HA 0.288 4.637 4.350 -0.001 0.000 0.267 47 E C -1.167 175.469 176.600 0.061 0.000 0.892 47 E CA -0.539 55.884 56.400 0.038 0.000 0.775 47 E CB 2.253 31.980 29.700 0.045 0.000 1.207 47 E HN 0.683 nan 8.360 nan 0.000 0.420 48 M N 3.712 123.355 119.600 0.072 0.000 2.167 48 M HA 0.338 4.817 4.480 -0.001 0.000 0.333 48 M C -1.228 175.163 176.300 0.151 0.000 1.030 48 M CA -0.607 54.748 55.300 0.092 0.000 0.963 48 M CB 1.211 33.837 32.600 0.043 0.000 1.589 48 M HN 0.602 nan 8.290 nan 0.000 0.431 49 W N 6.341 127.643 121.300 0.004 0.000 2.509 49 W HA 0.474 5.133 4.660 -0.001 0.000 0.351 49 W C -1.367 175.154 176.519 0.004 0.000 1.107 49 W CA -0.906 56.442 57.345 0.005 0.000 1.264 49 W CB 0.862 30.325 29.460 0.005 0.000 1.312 49 W HN 0.750 nan 8.180 nan 0.000 0.608 50 R N 4.025 124.144 120.500 -0.635 0.000 2.419 50 R HA 0.243 4.582 4.340 -0.001 0.000 0.305 50 R C -0.387 174.828 176.300 -1.809 0.000 1.242 50 R CA 0.127 55.671 56.100 -0.927 0.000 1.105 50 R CB 0.469 30.495 30.300 -0.456 0.000 1.116 50 R HN 0.470 nan 8.270 nan 0.000 0.523 66 T N 2.244 116.777 114.554 -0.036 0.000 2.767 66 T HA 0.412 4.761 4.350 -0.001 0.000 0.284 66 T C -0.395 174.187 174.700 -0.197 0.000 0.973 66 T CA -0.384 61.616 62.100 -0.167 0.000 0.996 66 T CB 1.141 69.884 68.868 -0.208 0.000 0.927 66 T HN 0.377 nan 8.240 nan 0.000 0.456 67 T N 3.475 117.855 114.554 -0.289 0.000 2.771 67 T HA 0.345 4.695 4.350 -0.001 0.000 0.281 67 T C -0.729 173.691 174.700 -0.467 0.000 0.982 67 T CA -0.565 61.363 62.100 -0.287 0.000 0.978 67 T CB 0.479 69.201 68.868 -0.244 0.000 0.930 67 T HN 0.511 nan 8.240 nan 0.000 0.447 68 W N 2.839 124.038 121.300 -0.169 0.000 2.349 68 W HA 0.433 5.092 4.660 -0.002 0.000 0.309 68 W C 0.106 176.520 176.519 -0.174 0.000 1.083 68 W CA -0.688 56.607 57.345 -0.083 0.000 1.224 68 W CB 0.644 30.089 29.460 -0.025 0.000 1.256 68 W HN 0.690 nan 8.180 nan 0.000 0.461 69 H N 1.161 120.351 119.070 0.200 0.000 2.469 69 H HA 0.419 4.974 4.556 -0.001 0.000 0.342 69 H C -0.274 175.087 175.328 0.055 0.000 1.115 69 H CA -1.187 54.911 56.048 0.083 0.000 1.204 69 H CB 1.356 31.119 29.762 0.001 0.000 1.492 69 H HN 0.285 nan 8.280 nan 0.000 0.499 70 R N 3.226 123.785 120.500 0.099 0.000 2.297 70 R HA 0.338 4.678 4.340 -0.001 0.000 0.308 70 R C -1.034 175.196 176.300 -0.118 0.000 1.029 70 R CA -0.494 55.602 56.100 -0.006 0.000 0.929 70 R CB 0.404 30.698 30.300 -0.010 0.000 1.046 70 R HN 0.524 nan 8.270 nan 0.000 0.461 71 I N 2.551 122.933 120.570 -0.314 0.000 2.530 71 I HA 0.272 4.441 4.170 -0.001 0.000 0.297 71 I C -0.378 175.522 176.117 -0.362 0.000 1.011 71 I CA -0.659 60.375 61.300 -0.442 0.000 1.107 71 I CB 1.940 39.379 38.000 -0.936 0.000 1.285 71 I HN 0.599 nan 8.210 nan 0.000 0.436 72 S N 4.662 120.225 115.700 -0.229 0.000 2.498 72 S HA 0.527 4.996 4.470 -0.001 0.000 0.317 72 S C -0.207 174.314 174.600 -0.133 0.000 1.090 72 S CA -0.587 57.471 58.200 -0.236 0.000 1.089 72 S CB 1.836 64.903 63.200 -0.223 0.000 0.997 72 S HN 0.319 nan 8.310 nan 0.000 0.470 73 V N 4.786 124.624 119.914 -0.127 0.000 2.277 73 V HA 0.302 4.421 4.120 -0.001 0.000 0.269 73 V C -0.214 175.873 176.094 -0.013 0.000 1.036 73 V CA -0.279 62.027 62.300 0.009 0.000 0.821 73 V CB -0.223 31.652 31.823 0.087 0.000 1.052 73 V HN 0.913 nan 8.190 nan 0.000 0.462 74 F N 1.390 121.336 119.950 -0.007 0.000 2.569 74 F HA 0.246 4.773 4.527 -0.001 0.000 0.295 74 F C 1.715 177.512 175.800 -0.004 0.000 1.115 74 F CA -0.140 57.854 58.000 -0.010 0.000 1.450 74 F CB 0.149 39.138 39.000 -0.020 0.000 1.107 74 F HN 0.292 nan 8.300 nan 0.000 0.563 75 R N 1.936 122.544 120.500 0.179 0.000 2.494 75 R HA -0.066 4.273 4.340 -0.001 0.000 0.291 75 R C -1.585 174.762 176.300 0.077 0.000 0.953 75 R CA -0.627 55.535 56.100 0.103 0.000 1.098 75 R CB -0.294 30.054 30.300 0.080 0.000 0.911 75 R HN 0.051 nan 8.270 nan 0.000 0.407 76 P HA -0.168 nan 4.420 nan 0.000 0.217 76 P C 0.924 178.247 177.300 0.039 0.000 1.148 76 P CA 1.725 64.852 63.100 0.045 0.000 0.834 76 P CB 0.332 32.052 31.700 0.034 0.000 0.783 77 G N -1.872 106.954 108.800 0.044 0.000 2.798 77 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.200 77 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.200 77 G C 1.349 176.284 174.900 0.058 0.000 1.092 77 G CA -0.160 44.967 45.100 0.046 0.000 0.800 77 G HN 0.167 nan 8.290 nan 0.000 0.566 78 L N 1.374 122.636 121.223 0.065 0.000 2.129 78 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 78 L C 3.203 180.125 176.870 0.085 0.000 1.087 78 L CA 1.931 56.818 54.840 0.078 0.000 0.757 78 L CB -0.103 42.003 42.059 0.077 0.000 0.896 78 L HN 0.373 nan 8.230 nan 0.000 0.434 79 R N -1.086 119.457 120.500 0.073 0.000 2.115 79 R HA -0.130 4.210 4.340 -0.001 0.000 0.230 79 R C 1.598 177.941 176.300 0.073 0.000 1.111 79 R CA 1.422 57.563 56.100 0.069 0.000 0.976 79 R CB -0.561 29.758 30.300 0.032 0.000 0.870 79 R HN 0.311 nan 8.270 nan 0.000 0.445 80 D N 1.150 121.580 120.400 0.051 0.000 2.077 80 D HA -0.095 4.544 4.640 -0.001 0.000 0.196 80 D C 2.187 178.494 176.300 0.012 0.000 0.986 80 D CA 1.453 55.476 54.000 0.039 0.000 0.829 80 D CB -0.267 40.544 40.800 0.019 0.000 0.983 80 D HN 0.069 nan 8.370 nan 0.000 0.453 81 V N 1.841 121.772 119.914 0.028 0.000 2.278 81 V HA -0.286 3.833 4.120 -0.001 0.000 0.251 81 V C 2.523 178.636 176.094 0.032 0.000 1.062 81 V CA 2.110 64.444 62.300 0.055 0.000 1.038 81 V CB -0.786 31.160 31.823 0.205 0.000 0.646 81 V HN 0.209 nan 8.190 nan 0.000 0.447 82 A N -1.905 120.957 122.820 0.070 0.000 2.066 82 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 82 A C 2.075 179.643 177.584 -0.026 0.000 1.157 82 A CA 1.417 53.478 52.037 0.040 0.000 0.670 82 A CB -0.555 18.518 19.000 0.123 0.000 0.804 82 A HN 0.629 nan 8.150 nan 0.000 0.453 83 Y N 0.603 120.842 120.300 -0.101 0.000 2.184 83 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 83 Y C 2.484 178.271 175.900 -0.188 0.000 1.129 83 Y CA 1.944 59.972 58.100 -0.119 0.000 1.144 83 Y CB -0.497 37.905 38.460 -0.096 0.000 0.995 83 Y HN 0.442 nan 8.280 nan 0.000 0.513 84 Q N -1.106 118.470 119.800 -0.372 0.000 1.975 84 Q HA -0.235 4.104 4.340 -0.001 0.000 0.205 84 Q C 1.674 177.349 176.000 -0.541 0.000 0.990 84 Q CA 2.392 57.828 55.803 -0.612 0.000 0.845 84 Q CB -0.492 27.585 28.738 -1.101 0.000 0.913 84 Q HN 0.595 nan 8.270 nan 0.000 0.420 85 Y N -0.773 119.445 120.300 -0.136 0.000 2.462 85 Y HA 0.208 4.758 4.550 -0.001 0.000 0.261 85 Y C 0.461 176.251 175.900 -0.184 0.000 1.146 85 Y CA -0.413 57.604 58.100 -0.138 0.000 1.283 85 Y CB 0.461 38.865 38.460 -0.093 0.000 1.090 85 Y HN -0.163 nan 8.280 nan 0.000 0.526 86 V N 2.296 122.120 119.914 -0.149 0.000 2.455 86 V HA 0.199 4.319 4.120 -0.001 0.000 0.273 86 V C -0.198 175.748 176.094 -0.247 0.000 1.045 86 V CA -0.412 61.722 62.300 -0.277 0.000 0.976 86 V CB 0.826 32.287 31.823 -0.604 0.000 0.993 86 V HN 0.056 nan 8.190 nan 0.000 0.475 87 K N 3.462 123.760 120.400 -0.169 0.000 2.318 87 K HA 0.425 4.744 4.320 -0.001 0.000 0.249 87 K C -0.261 176.293 176.600 -0.077 0.000 0.942 87 K CA -0.827 55.391 56.287 -0.115 0.000 0.808 87 K CB 1.499 33.957 32.500 -0.070 0.000 1.189 87 K HN 0.568 nan 8.250 nan 0.000 0.428 88 K N 0.608 120.985 120.400 -0.038 0.000 2.485 88 K HA 0.078 4.397 4.320 -0.001 0.000 0.277 88 K C 0.566 177.186 176.600 0.033 0.000 0.990 88 K CA 1.513 57.809 56.287 0.015 0.000 0.994 88 K CB 0.042 32.556 32.500 0.024 0.000 0.906 88 K HN 0.719 nan 8.250 nan 0.000 0.488 89 G N 2.059 110.902 108.800 0.071 0.000 2.184 89 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 89 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 89 G C 0.120 175.057 174.900 0.060 0.000 0.975 89 G CA 0.515 45.659 45.100 0.074 0.000 0.642 89 G HN 0.640 nan 8.290 nan 0.000 0.536 90 S N -0.219 115.505 115.700 0.040 0.000 2.568 90 S HA 0.380 4.849 4.470 -0.001 0.000 0.282 90 S C 0.744 175.394 174.600 0.083 0.000 1.338 90 S CA -0.001 58.224 58.200 0.041 0.000 1.045 90 S CB 0.903 64.096 63.200 -0.013 0.000 0.873 90 S HN 0.657 nan 8.310 nan 0.000 0.516 91 R N 2.463 123.045 120.500 0.135 0.000 2.254 91 R HA 0.429 4.768 4.340 -0.001 0.000 0.318 91 R C -0.853 175.602 176.300 0.258 0.000 1.031 91 R CA -0.169 56.062 56.100 0.218 0.000 0.905 91 R CB 0.167 30.617 30.300 0.250 0.000 1.050 91 R HN 0.398 nan 8.270 nan 0.000 0.456 92 I N 4.130 124.802 120.570 0.169 0.000 2.785 92 I HA 0.289 4.459 4.170 -0.001 0.000 0.302 92 I C -1.000 175.143 176.117 0.044 0.000 1.069 92 I CA -1.021 60.240 61.300 -0.066 0.000 1.045 92 I CB 1.656 39.645 38.000 -0.018 0.000 1.236 92 I HN 0.650 nan 8.210 nan 0.000 0.429 93 Y N 5.876 126.007 120.300 -0.281 0.000 2.393 93 Y HA 0.752 5.302 4.550 -0.001 0.000 0.341 93 Y C -0.938 174.936 175.900 -0.044 0.000 0.988 93 Y CA -0.734 57.370 58.100 0.005 0.000 1.078 93 Y CB 1.486 40.053 38.460 0.177 0.000 1.203 93 Y HN 0.447 nan 8.280 nan 0.000 0.453 94 L N 2.227 123.123 121.223 -0.546 0.000 2.465 94 L HA 0.767 5.107 4.340 -0.001 0.000 0.257 94 L C -1.824 174.745 176.870 -0.502 0.000 0.988 94 L CA -0.998 53.623 54.840 -0.365 0.000 0.827 94 L CB 2.752 44.720 42.059 -0.152 0.000 1.397 94 L HN 0.584 nan 8.230 nan 0.000 0.410 95 E N 0.551 120.601 120.200 -0.250 0.000 2.238 95 E HA 0.817 5.166 4.350 -0.001 0.000 0.267 95 E C -0.496 176.009 176.600 -0.159 0.000 0.887 95 E CA -0.657 55.612 56.400 -0.218 0.000 0.769 95 E CB 2.517 32.151 29.700 -0.110 0.000 1.187 95 E HN 0.968 nan 8.360 nan 0.000 0.416 96 G N 1.316 110.007 108.800 -0.183 0.000 2.682 96 G HA2 0.503 4.462 3.960 -0.001 0.000 0.303 96 G HA3 0.503 4.462 3.960 -0.001 0.000 0.303 96 G C -1.608 173.212 174.900 -0.134 0.000 1.341 96 G CA -0.916 44.106 45.100 -0.130 0.000 0.784 96 G HN 0.419 nan 8.290 nan 0.000 0.497 97 K N -0.550 119.788 120.400 -0.104 0.000 2.316 97 K HA 0.735 5.054 4.320 -0.001 0.000 0.251 97 K C -0.635 175.891 176.600 -0.123 0.000 0.934 97 K CA -0.815 55.410 56.287 -0.104 0.000 0.802 97 K CB 2.343 34.794 32.500 -0.081 0.000 1.171 97 K HN 0.397 nan 8.250 nan 0.000 0.426 98 I N 1.635 122.110 120.570 -0.158 0.000 2.575 98 I HA 0.139 4.308 4.170 -0.001 0.000 0.285 98 I C -0.446 175.474 176.117 -0.329 0.000 1.085 98 I CA -0.082 61.060 61.300 -0.264 0.000 1.403 98 I CB 0.715 38.505 38.000 -0.350 0.000 1.409 98 I HN 0.747 nan 8.210 nan 0.000 0.557 99 D N 3.059 123.241 120.400 -0.363 0.000 2.757 99 D HA 0.307 4.946 4.640 -0.001 0.000 0.249 99 D C -0.169 175.927 176.300 -0.340 0.000 1.168 99 D CA -0.428 53.410 54.000 -0.269 0.000 0.870 99 D CB 1.007 41.754 40.800 -0.089 0.000 1.411 99 D HN 0.340 nan 8.370 nan 0.000 0.525 100 Y N 2.398 122.721 120.300 0.038 0.000 2.544 100 Y HA 0.202 4.752 4.550 -0.001 0.000 0.286 100 Y C 2.101 178.046 175.900 0.074 0.000 1.141 100 Y CA 0.657 58.785 58.100 0.048 0.000 1.299 100 Y CB 0.154 38.635 38.460 0.034 0.000 1.030 100 Y HN 0.717 nan 8.280 nan 0.000 0.543 101 G N 1.181 110.085 108.800 0.174 0.000 2.321 101 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.287 101 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.287 101 G C -0.132 174.926 174.900 0.264 0.000 1.018 101 G CA 0.235 45.438 45.100 0.173 0.000 0.855 101 G HN 0.470 nan 8.290 nan 0.000 0.507 102 E N -0.422 119.913 120.200 0.224 0.000 2.493 102 E HA 0.345 4.694 4.350 -0.001 0.000 0.255 102 E C 0.249 176.987 176.600 0.230 0.000 0.999 102 E CA 0.504 57.014 56.400 0.183 0.000 0.934 102 E CB 0.140 29.898 29.700 0.097 0.000 0.940 102 E HN 0.721 nan 8.360 nan 0.000 0.473 103 Y N 0.182 120.501 120.300 0.032 0.000 2.562 103 Y HA 0.465 5.015 4.550 -0.001 0.000 0.345 103 Y C -0.949 174.960 175.900 0.016 0.000 1.045 103 Y CA -1.719 56.395 58.100 0.023 0.000 1.028 103 Y CB 0.904 39.378 38.460 0.024 0.000 1.297 103 Y HN 0.160 nan 8.280 nan 0.000 0.463 104 M N 4.054 123.687 119.600 0.055 0.000 2.077 104 M HA 0.150 4.629 4.480 -0.001 0.000 0.348 104 M C 0.299 176.626 176.300 0.044 0.000 1.252 104 M CA -0.341 54.941 55.300 -0.029 0.000 1.096 104 M CB 0.838 33.444 32.600 0.010 0.000 1.568 104 M HN 0.996 nan 8.290 nan 0.000 0.456 105 D N 2.969 123.338 120.400 -0.052 0.000 2.149 105 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 105 D C -0.087 176.243 176.300 0.050 0.000 0.972 105 D CA 1.083 55.128 54.000 0.074 0.000 0.835 105 D CB 0.442 41.258 40.800 0.027 0.000 0.966 105 D HN 0.527 nan 8.370 nan 0.000 0.476 106 K N -0.430 119.974 120.400 0.007 0.000 2.800 106 K HA 0.100 4.419 4.320 -0.001 0.000 0.275 106 K C -0.812 175.783 176.600 -0.008 0.000 1.294 106 K CA -0.287 56.005 56.287 0.007 0.000 1.014 106 K CB 0.368 32.873 32.500 0.007 0.000 1.380 106 K HN -0.104 nan 8.250 nan 0.000 0.543 107 N N 1.407 120.102 118.700 -0.008 0.000 2.713 107 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 107 N C -1.188 174.305 175.510 -0.030 0.000 1.117 107 N CA 1.347 54.389 53.050 -0.014 0.000 0.770 107 N CB -0.646 37.835 38.487 -0.009 0.000 1.137 107 N HN 0.626 nan 8.380 nan 0.000 0.566 108 N N -0.325 118.346 118.700 -0.048 0.000 2.410 108 N HA 0.360 5.100 4.740 -0.001 0.000 0.287 108 N C -0.942 174.496 175.510 -0.120 0.000 1.044 108 N CA -0.449 52.559 53.050 -0.070 0.000 0.881 108 N CB 1.558 40.008 38.487 -0.063 0.000 1.405 108 N HN 0.013 nan 8.380 nan 0.000 0.490 109 V N 3.101 122.948 119.914 -0.112 0.000 2.673 109 V HA 0.277 4.396 4.120 -0.001 0.000 0.303 109 V C 0.871 176.837 176.094 -0.213 0.000 1.046 109 V CA 0.108 62.323 62.300 -0.142 0.000 1.126 109 V CB 0.137 31.908 31.823 -0.088 0.000 0.934 109 V HN 0.677 nan 8.190 nan 0.000 0.487 110 R N 3.130 123.426 120.500 -0.341 0.000 2.799 110 R HA 0.635 4.974 4.340 -0.001 0.000 0.270 110 R C -1.147 175.000 176.300 -0.256 0.000 1.010 110 R CA -0.823 55.033 56.100 -0.406 0.000 0.916 110 R CB 1.891 31.709 30.300 -0.804 0.000 1.228 110 R HN 0.725 nan 8.270 nan 0.000 0.469 111 R N 1.757 122.220 120.500 -0.061 0.000 2.561 111 R HA 0.216 4.555 4.340 -0.001 0.000 0.297 111 R C -1.090 175.355 176.300 0.241 0.000 0.969 111 R CA -0.749 55.429 56.100 0.131 0.000 0.879 111 R CB 2.219 32.591 30.300 0.119 0.000 1.178 111 R HN 0.587 nan 8.270 nan 0.000 0.445 112 Q N 2.149 122.132 119.800 0.304 0.000 2.851 112 Q HA 0.331 4.670 4.340 -0.001 0.000 0.331 112 Q C -1.210 174.874 176.000 0.140 0.000 0.979 112 Q CA -0.302 55.634 55.803 0.222 0.000 0.955 112 Q CB 1.128 29.981 28.738 0.193 0.000 1.298 112 Q HN 0.733 nan 8.270 nan 0.000 0.432 113 A N 1.510 124.408 122.820 0.130 0.000 2.409 113 A HA 0.467 4.787 4.320 -0.001 0.000 0.267 113 A C -0.179 177.417 177.584 0.020 0.000 1.127 113 A CA 0.168 52.250 52.037 0.074 0.000 0.795 113 A CB 1.092 20.167 19.000 0.124 0.000 1.061 113 A HN 0.448 nan 8.150 nan 0.000 0.502 114 T N 0.905 115.441 114.554 -0.031 0.000 2.900 114 T HA 0.608 4.957 4.350 -0.001 0.000 0.295 114 T C -0.182 174.474 174.700 -0.073 0.000 1.044 114 T CA 0.120 62.200 62.100 -0.034 0.000 0.995 114 T CB 1.227 70.090 68.868 -0.008 0.000 1.072 114 T HN 1.049 nan 8.240 nan 0.000 0.473 115 T N 3.061 117.570 114.554 -0.076 0.000 2.743 115 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 115 T C 0.132 174.784 174.700 -0.081 0.000 0.972 115 T CA -0.662 61.379 62.100 -0.099 0.000 0.967 115 T CB -0.389 68.407 68.868 -0.121 0.000 0.926 115 T HN 0.518 nan 8.240 nan 0.000 0.459 116 I N 4.840 125.390 120.570 -0.034 0.000 2.421 116 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 116 I C 0.191 176.306 176.117 -0.004 0.000 1.089 116 I CA -0.545 60.781 61.300 0.044 0.000 1.354 116 I CB 0.252 38.297 38.000 0.074 0.000 1.413 116 I HN 0.557 nan 8.210 nan 0.000 0.513 117 I N 5.854 126.418 120.570 -0.011 0.000 2.441 117 I HA 0.161 4.330 4.170 -0.001 0.000 0.287 117 I C 0.965 177.091 176.117 0.014 0.000 1.049 117 I CA 0.686 61.971 61.300 -0.025 0.000 1.381 117 I CB 1.721 39.696 38.000 -0.042 0.000 1.409 117 I HN 0.695 nan 8.210 nan 0.000 0.523 118 A N 4.197 127.014 122.820 -0.005 0.000 1.970 118 A HA 0.204 4.523 4.320 -0.001 0.000 0.204 118 A C 0.440 178.037 177.584 0.021 0.000 1.325 118 A CA 0.333 52.376 52.037 0.010 0.000 0.767 118 A CB -0.119 18.877 19.000 -0.007 0.000 0.949 118 A HN 0.619 nan 8.150 nan 0.000 0.481 119 D N -1.031 119.378 120.400 0.015 0.000 2.340 119 D HA 0.521 5.160 4.640 -0.001 0.000 0.240 119 D C -1.339 174.984 176.300 0.038 0.000 1.001 119 D CA -0.358 53.668 54.000 0.043 0.000 0.888 119 D CB 1.003 41.846 40.800 0.072 0.000 1.310 119 D HN 0.050 nan 8.370 nan 0.000 0.474 120 N N 2.756 121.491 118.700 0.059 0.000 2.875 120 N HA 0.204 4.944 4.740 -0.001 0.000 0.253 120 N C -1.793 173.720 175.510 0.005 0.000 1.296 120 N CA -0.290 52.782 53.050 0.038 0.000 0.816 120 N CB 0.559 39.079 38.487 0.054 0.000 1.504 120 N HN 0.410 nan 8.380 nan 0.000 0.582 121 I N 4.393 124.955 120.570 -0.013 0.000 2.306 121 I HA 0.391 4.560 4.170 -0.001 0.000 0.288 121 I C 0.581 176.360 176.117 -0.564 0.000 1.036 121 I CA -0.569 60.649 61.300 -0.137 0.000 1.221 121 I CB 0.982 39.002 38.000 0.033 0.000 1.385 121 I HN 0.263 nan 8.210 nan 0.000 0.472 122 I N 5.856 126.185 120.570 -0.402 0.000 2.416 122 I HA 0.133 4.302 4.170 -0.001 0.000 0.288 122 I C -0.532 175.380 176.117 -0.341 0.000 1.051 122 I CA -0.195 60.861 61.300 -0.407 0.000 1.375 122 I CB 0.456 38.349 38.000 -0.178 0.000 1.407 122 I HN 0.397 nan 8.210 nan 0.000 0.516 123 F N 8.226 128.185 119.950 0.015 0.000 2.387 123 F HA 0.471 4.997 4.527 -0.001 0.000 0.332 123 F C -0.020 175.774 175.800 -0.010 0.000 1.174 123 F CA -0.892 57.110 58.000 0.004 0.000 1.257 123 F CB -0.328 38.684 39.000 0.020 0.000 1.569 123 F HN 0.293 nan 8.300 nan 0.000 0.554 124 L N -1.652 119.641 121.223 0.116 0.000 3.041 124 L HA 0.889 5.228 4.340 -0.001 0.000 0.278 124 L C -0.528 176.339 176.870 -0.005 0.000 1.051 124 L CA -0.833 54.033 54.840 0.044 0.000 0.957 124 L CB 1.400 43.470 42.059 0.017 0.000 1.538 124 L HN -0.115 nan 8.230 nan 0.000 0.393 125 S N 0.000 115.688 115.700 -0.021 0.000 2.498 125 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 125 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 125 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517