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 3izs_1_W DATA FIRST_RESID 6 DATA SEQUENCE SRKQKIAKTF TVDVSSPTEN GVFDPASYAK YLIDHIKVEG AVGNLGNAVT DATA SEQUENCE VTEDGTVVTV VSTAKFSGKY LKYLTKKYLK KNQLRDWIRF VSTKTNEYRL DATA SEQUENCE AFYQV 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.603 174.600 0.006 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.204 63.200 0.007 0.000 0.593 7 R N 1.379 121.883 120.500 0.008 0.000 2.127 7 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 7 R C 0.154 176.454 176.300 0.000 0.000 1.125 7 R CA 2.729 58.829 56.100 0.000 0.000 0.904 7 R CB -0.300 30.000 30.300 -0.000 0.000 0.831 7 R HN 0.664 nan 8.270 nan 0.000 0.431 8 K N -2.194 118.214 120.400 0.013 0.000 2.652 8 K HA 0.217 4.537 4.320 -0.000 0.000 0.276 8 K C -1.895 174.739 176.600 0.057 0.000 0.934 8 K CA -0.811 55.491 56.287 0.025 0.000 0.719 8 K CB 0.310 32.822 32.500 0.021 0.000 1.387 8 K HN 0.345 nan 8.250 nan 0.000 0.338 9 Q N -0.473 119.367 119.800 0.066 0.000 2.837 9 Q HA 0.463 4.803 4.340 -0.000 0.000 0.239 9 Q C -1.567 174.474 176.000 0.069 0.000 1.001 9 Q CA -1.258 54.605 55.803 0.099 0.000 0.960 9 Q CB 1.329 30.100 28.738 0.055 0.000 1.923 9 Q HN 0.469 nan 8.270 nan 0.000 0.471 10 K N 1.929 122.392 120.400 0.105 0.000 2.562 10 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 10 K C -1.424 175.239 176.600 0.106 0.000 0.938 10 K CA -0.554 55.781 56.287 0.079 0.000 0.840 10 K CB 2.835 35.387 32.500 0.087 0.000 1.390 10 K HN 0.832 nan 8.250 nan 0.000 0.428 11 I N 0.146 120.759 120.570 0.072 0.000 2.439 11 I HA 0.548 4.718 4.170 -0.000 0.000 0.285 11 I C -1.163 175.012 176.117 0.098 0.000 1.021 11 I CA -0.498 60.861 61.300 0.099 0.000 1.091 11 I CB 1.397 39.427 38.000 0.050 0.000 1.242 11 I HN 0.673 nan 8.210 nan 0.000 0.439 12 A N 7.006 129.898 122.820 0.119 0.000 2.256 12 A HA 0.713 5.033 4.320 -0.000 0.000 0.317 12 A C -0.904 176.749 177.584 0.115 0.000 1.318 12 A CA -0.629 51.462 52.037 0.091 0.000 0.894 12 A CB 0.554 19.594 19.000 0.067 0.000 1.165 12 A HN 0.686 nan 8.150 nan 0.000 0.525 13 K N 1.494 121.957 120.400 0.104 0.000 2.244 13 K HA 0.619 4.939 4.320 -0.000 0.000 0.260 13 K C -0.058 176.599 176.600 0.095 0.000 0.951 13 K CA -0.351 56.031 56.287 0.157 0.000 0.826 13 K CB 1.819 34.438 32.500 0.199 0.000 1.108 13 K HN 0.638 nan 8.250 nan 0.000 0.433 14 T N -0.929 113.672 114.554 0.079 0.000 2.855 14 T HA 0.591 4.941 4.350 -0.000 0.000 0.281 14 T C -0.977 173.688 174.700 -0.059 0.000 1.007 14 T CA -0.751 61.341 62.100 -0.013 0.000 1.009 14 T CB 0.481 69.325 68.868 -0.040 0.000 0.983 14 T HN 0.359 nan 8.240 nan 0.000 0.455 15 F N 2.797 122.512 119.950 -0.391 0.000 2.402 15 F HA 0.588 5.115 4.527 -0.000 0.000 0.355 15 F C 0.183 175.820 175.800 -0.272 0.000 1.123 15 F CA -0.469 57.189 58.000 -0.571 0.000 1.021 15 F CB 1.596 39.738 39.000 -1.431 0.000 1.160 15 F HN 0.837 nan 8.300 nan 0.000 0.451 16 T N 5.312 119.252 114.554 -1.024 0.000 2.888 16 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 16 T C -1.334 172.787 174.700 -0.965 0.000 1.017 16 T CA -0.520 61.172 62.100 -0.680 0.000 1.022 16 T CB 1.082 69.703 68.868 -0.412 0.000 1.013 16 T HN 0.313 nan 8.240 nan 0.000 0.465 17 V N 6.194 125.827 119.914 -0.468 0.000 2.398 17 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 17 V C -0.291 175.698 176.094 -0.175 0.000 1.026 17 V CA -0.824 61.322 62.300 -0.255 0.000 0.868 17 V CB 1.549 33.336 31.823 -0.061 0.000 0.982 17 V HN 0.974 nan 8.190 nan 0.000 0.443 18 D N 3.841 124.177 120.400 -0.106 0.000 2.342 18 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 18 D C -0.687 175.611 176.300 -0.002 0.000 1.019 18 D CA -0.633 53.326 54.000 -0.068 0.000 0.864 18 D CB 2.489 43.249 40.800 -0.066 0.000 1.315 18 D HN 0.209 nan 8.370 nan 0.000 0.468 19 V N 1.563 121.453 119.914 -0.040 0.000 2.356 19 V HA 0.369 4.489 4.120 -0.000 0.000 0.258 19 V C 0.240 176.356 176.094 0.038 0.000 1.065 19 V CA -0.089 62.168 62.300 -0.071 0.000 0.935 19 V CB -0.315 31.335 31.823 -0.289 0.000 1.061 19 V HN 0.725 nan 8.190 nan 0.000 0.484 20 S N 2.939 118.758 115.700 0.199 0.000 2.556 20 S HA 0.840 5.310 4.470 -0.000 0.000 0.271 20 S C -0.567 174.150 174.600 0.195 0.000 1.135 20 S CA -0.120 58.180 58.200 0.167 0.000 0.858 20 S CB 2.068 65.349 63.200 0.135 0.000 1.114 20 S HN 1.363 nan 8.310 nan 0.000 0.468 21 S N 1.035 116.821 115.700 0.145 0.000 3.218 21 S HA 0.037 4.507 4.470 -0.000 0.000 0.840 21 S C -3.195 171.460 174.600 0.092 0.000 1.043 21 S CA -0.318 57.959 58.200 0.128 0.000 1.212 21 S CB -0.940 62.366 63.200 0.178 0.000 0.842 21 S HN 1.008 nan 8.310 nan 0.000 0.264 22 P HA 0.705 nan 4.420 nan 0.000 0.306 22 P C -0.084 177.175 177.300 -0.069 0.000 1.385 22 P CA -0.228 62.872 63.100 -0.001 0.000 0.915 22 P CB 1.639 33.333 31.700 -0.009 0.000 1.013 23 T N 0.381 114.845 114.554 -0.151 0.000 3.785 23 T HA -0.070 4.280 4.350 -0.000 0.000 0.210 23 T C 1.234 175.768 174.700 -0.277 0.000 0.600 23 T CA 0.058 61.925 62.100 -0.389 0.000 1.026 23 T CB -0.714 67.627 68.868 -0.878 0.000 0.743 23 T HN 0.466 nan 8.240 nan 0.000 0.328 24 E N 2.561 122.686 120.200 -0.125 0.000 2.015 24 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 24 E C 1.440 178.081 176.600 0.069 0.000 0.991 24 E CA 1.755 58.211 56.400 0.093 0.000 0.802 24 E CB -0.006 29.907 29.700 0.355 0.000 0.759 24 E HN 0.649 nan 8.360 nan 0.000 0.447 25 N N -1.036 117.693 118.700 0.049 0.000 2.694 25 N HA 0.031 4.771 4.740 -0.000 0.000 0.353 25 N C -0.328 175.180 175.510 -0.004 0.000 0.626 25 N CA 0.792 53.854 53.050 0.020 0.000 1.589 25 N CB 0.657 39.160 38.487 0.026 0.000 1.286 25 N HN 0.287 nan 8.380 nan 0.000 1.715 26 G N 2.080 110.873 108.800 -0.011 0.000 2.565 26 G HA2 0.090 4.050 3.960 -0.000 0.000 0.156 26 G HA3 0.090 4.050 3.960 -0.000 0.000 0.156 26 G C -1.213 173.576 174.900 -0.186 0.000 1.074 26 G CA 0.133 45.213 45.100 -0.033 0.000 0.804 26 G HN 0.428 nan 8.290 nan 0.000 0.496 27 V N -0.381 119.365 119.914 -0.280 0.000 3.160 27 V HA 0.964 5.084 4.120 -0.000 0.000 0.310 27 V C -0.556 175.226 176.094 -0.520 0.000 1.181 27 V CA -1.126 60.816 62.300 -0.595 0.000 1.047 27 V CB 2.197 33.833 31.823 -0.313 0.000 1.068 27 V HN 0.379 nan 8.190 nan 0.000 0.441 28 F N 0.889 120.871 119.950 0.053 0.000 2.631 28 F HA 0.852 5.379 4.527 -0.000 0.000 0.350 28 F C -0.845 174.991 175.800 0.059 0.000 1.080 28 F CA -0.811 57.221 58.000 0.054 0.000 1.026 28 F CB 1.875 40.893 39.000 0.030 0.000 1.347 28 F HN 0.599 nan 8.300 nan 0.000 0.501 29 D N -1.867 118.666 120.400 0.222 0.000 2.734 29 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 29 D C -2.500 173.891 176.300 0.150 0.000 1.222 29 D CA -1.289 52.802 54.000 0.151 0.000 0.761 29 D CB 0.964 41.848 40.800 0.140 0.000 1.569 29 D HN 0.152 nan 8.370 nan 0.000 0.477 30 P HA 0.046 nan 4.420 nan 0.000 0.225 30 P C 1.131 178.583 177.300 0.254 0.000 1.156 30 P CA 0.727 63.930 63.100 0.171 0.000 0.787 30 P CB 0.108 31.885 31.700 0.128 0.000 0.802 31 A N 0.490 123.410 122.820 0.165 0.000 1.902 31 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 31 A C 2.436 180.089 177.584 0.114 0.000 1.181 31 A CA 1.956 54.066 52.037 0.122 0.000 0.623 31 A CB -1.376 17.674 19.000 0.082 0.000 0.818 31 A HN 0.213 nan 8.150 nan 0.000 0.443 32 S N -1.668 114.126 115.700 0.156 0.000 2.399 32 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 32 S C 1.753 176.383 174.600 0.049 0.000 1.022 32 S CA 1.401 59.656 58.200 0.092 0.000 0.983 32 S CB -0.545 62.802 63.200 0.246 0.000 0.803 32 S HN 0.758 nan 8.310 nan 0.000 0.480 33 Y N 2.229 122.600 120.300 0.118 0.000 2.133 33 Y HA -0.082 4.468 4.550 -0.000 0.000 0.287 33 Y C 2.397 178.306 175.900 0.015 0.000 1.134 33 Y CA 1.286 59.458 58.100 0.120 0.000 1.133 33 Y CB -0.756 37.769 38.460 0.108 0.000 0.987 33 Y HN 0.188 nan 8.280 nan 0.000 0.502 34 A N 0.934 123.689 122.820 -0.109 0.000 1.873 34 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 34 A C 2.177 179.665 177.584 -0.160 0.000 1.186 34 A CA 1.669 53.585 52.037 -0.201 0.000 0.616 34 A CB -0.505 18.507 19.000 0.019 0.000 0.823 34 A HN 0.388 nan 8.150 nan 0.000 0.442 35 K N -1.338 119.001 120.400 -0.102 0.000 2.097 35 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 35 K C 1.843 178.314 176.600 -0.215 0.000 1.050 35 K CA 1.456 57.685 56.287 -0.097 0.000 0.938 35 K CB -0.631 31.836 32.500 -0.055 0.000 0.718 35 K HN 0.692 nan 8.250 nan 0.000 0.442 36 Y N 1.496 121.432 120.300 -0.606 0.000 2.145 36 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 36 Y C 2.160 177.637 175.900 -0.706 0.000 1.145 36 Y CA 1.377 58.743 58.100 -1.225 0.000 1.148 36 Y CB -0.072 37.715 38.460 -1.121 0.000 0.981 36 Y HN -0.083 nan 8.280 nan 0.000 0.507 37 L N -0.635 120.504 121.223 -0.140 0.000 2.044 37 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 37 L C 2.430 179.312 176.870 0.020 0.000 1.075 37 L CA 1.257 56.077 54.840 -0.033 0.000 0.747 37 L CB -0.470 41.468 42.059 -0.202 0.000 0.903 37 L HN 0.309 nan 8.230 nan 0.000 0.435 38 I N 0.180 120.725 120.570 -0.043 0.000 2.252 38 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 38 I C 2.102 178.228 176.117 0.015 0.000 1.102 38 I CA 1.772 63.062 61.300 -0.016 0.000 1.385 38 I CB 0.090 38.073 38.000 -0.028 0.000 1.064 38 I HN 0.316 nan 8.210 nan 0.000 0.414 39 D N -0.548 119.878 120.400 0.043 0.000 2.149 39 D HA -0.292 4.348 4.640 -0.000 0.000 0.201 39 D C 2.281 178.659 176.300 0.130 0.000 0.972 39 D CA 1.090 55.148 54.000 0.097 0.000 0.835 39 D CB -0.117 40.796 40.800 0.188 0.000 0.966 39 D HN 0.392 nan 8.370 nan 0.000 0.476 40 H N 0.382 119.528 119.070 0.127 0.000 2.352 40 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 40 H C 2.113 177.479 175.328 0.063 0.000 1.097 40 H CA 1.489 57.611 56.048 0.123 0.000 1.311 40 H CB -0.140 29.700 29.762 0.130 0.000 1.377 40 H HN 0.263 nan 8.280 nan 0.000 0.504 41 I N 0.674 121.145 120.570 -0.165 0.000 2.179 41 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 41 I C 2.747 178.781 176.117 -0.138 0.000 1.088 41 I CA 1.369 62.568 61.300 -0.170 0.000 1.357 41 I CB -0.240 37.739 38.000 -0.036 0.000 1.051 41 I HN 0.127 nan 8.210 nan 0.000 0.409 42 K N 1.163 121.517 120.400 -0.076 0.000 2.002 42 K HA -0.129 4.190 4.320 -0.000 0.000 0.209 42 K C 1.868 178.429 176.600 -0.066 0.000 1.048 42 K CA 1.825 58.078 56.287 -0.055 0.000 0.930 42 K CB -0.612 31.871 32.500 -0.028 0.000 0.714 42 K HN 0.127 nan 8.250 nan 0.000 0.438 43 V N 1.403 121.275 119.914 -0.070 0.000 2.270 43 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 43 V C 2.226 178.272 176.094 -0.080 0.000 1.043 43 V CA 2.139 64.401 62.300 -0.062 0.000 1.014 43 V CB -0.517 31.280 31.823 -0.043 0.000 0.645 43 V HN 0.386 nan 8.190 nan 0.000 0.447 44 E N 0.681 120.790 120.200 -0.153 0.000 2.072 44 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 44 E C 1.485 178.020 176.600 -0.108 0.000 0.985 44 E CA 0.894 57.207 56.400 -0.144 0.000 0.801 44 E CB -0.376 29.185 29.700 -0.232 0.000 0.750 44 E HN 0.595 nan 8.360 nan 0.000 0.452 45 G N 0.633 109.363 108.800 -0.117 0.000 2.346 45 G HA2 0.355 4.315 3.960 -0.000 0.000 0.275 45 G HA3 0.355 4.315 3.960 -0.000 0.000 0.275 45 G C -0.148 174.718 174.900 -0.056 0.000 1.190 45 G CA 0.524 45.580 45.100 -0.073 0.000 1.015 45 G HN 0.340 nan 8.290 nan 0.000 0.441 46 A N 1.692 124.487 122.820 -0.042 0.000 4.731 46 A HA 0.478 4.798 4.320 -0.000 0.000 0.142 46 A C -1.333 176.235 177.584 -0.027 0.000 1.163 46 A CA 0.092 52.109 52.037 -0.033 0.000 1.193 46 A CB -0.091 18.889 19.000 -0.034 0.000 1.702 46 A HN 1.485 nan 8.150 nan 0.000 0.820 47 V N 0.322 120.224 119.914 -0.020 0.000 2.709 47 V HA 0.836 4.956 4.120 -0.000 0.000 0.308 47 V C 0.433 176.526 176.094 -0.001 0.000 1.062 47 V CA 0.385 62.678 62.300 -0.012 0.000 0.901 47 V CB 1.208 33.025 31.823 -0.012 0.000 1.003 47 V HN 2.488 nan 8.190 nan 0.000 0.425 48 G N 2.168 110.975 108.800 0.012 0.000 2.340 48 G HA2 0.158 4.118 3.960 -0.000 0.000 0.298 48 G HA3 0.158 4.118 3.960 -0.000 0.000 0.298 48 G C -1.231 173.698 174.900 0.048 0.000 1.498 48 G CA -0.908 44.220 45.100 0.047 0.000 0.847 48 G HN 0.473 nan 8.290 nan 0.000 0.594 49 N N 0.845 119.602 118.700 0.096 0.000 3.050 49 N HA 0.292 5.032 4.740 -0.000 0.000 0.289 49 N C -0.745 174.759 175.510 -0.010 0.000 1.209 49 N CA 0.473 53.556 53.050 0.056 0.000 1.154 49 N CB -0.077 38.486 38.487 0.127 0.000 1.444 49 N HN 0.359 nan 8.380 nan 0.000 0.529 50 L N -0.538 120.645 121.223 -0.066 0.000 2.588 50 L HA 0.492 4.832 4.340 -0.000 0.000 0.263 50 L C -0.185 176.620 176.870 -0.108 0.000 0.935 50 L CA -0.953 53.815 54.840 -0.121 0.000 0.891 50 L CB 2.265 44.307 42.059 -0.029 0.000 1.318 50 L HN 0.115 nan 8.230 nan 0.000 0.409 51 G N 2.560 111.275 108.800 -0.141 0.000 2.704 51 G HA2 0.683 4.643 3.960 -0.000 0.000 0.280 51 G HA3 0.683 4.643 3.960 -0.000 0.000 0.280 51 G C -1.395 173.449 174.900 -0.093 0.000 1.499 51 G CA -0.320 44.721 45.100 -0.099 0.000 1.146 51 G HN 0.633 nan 8.290 nan 0.000 0.558 52 N N 0.075 118.737 118.700 -0.064 0.000 3.179 52 N HA 0.681 5.421 4.740 -0.000 0.000 0.250 52 N C -1.082 174.412 175.510 -0.026 0.000 1.507 52 N CA -0.856 52.167 53.050 -0.046 0.000 0.883 52 N CB 1.749 40.217 38.487 -0.032 0.000 1.435 52 N HN 0.728 nan 8.380 nan 0.000 0.532 53 A N 0.318 123.133 122.820 -0.007 0.000 2.350 53 A HA 0.658 4.978 4.320 -0.000 0.000 0.324 53 A C -0.599 177.006 177.584 0.035 0.000 1.118 53 A CA -0.644 51.396 52.037 0.005 0.000 0.783 53 A CB 1.254 20.258 19.000 0.006 0.000 1.236 53 A HN 0.375 nan 8.150 nan 0.000 0.457 54 V N 1.985 121.931 119.914 0.053 0.000 2.439 54 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 54 V C 0.154 176.300 176.094 0.086 0.000 1.039 54 V CA -0.205 62.167 62.300 0.120 0.000 0.913 54 V CB 1.305 33.230 31.823 0.169 0.000 0.983 54 V HN 0.938 nan 8.190 nan 0.000 0.460 55 T N 4.148 118.752 114.554 0.083 0.000 2.856 55 T HA 0.680 5.030 4.350 -0.000 0.000 0.283 55 T C -0.733 174.002 174.700 0.058 0.000 1.008 55 T CA -0.528 61.606 62.100 0.057 0.000 0.997 55 T CB 1.957 70.851 68.868 0.043 0.000 0.992 55 T HN 0.575 nan 8.240 nan 0.000 0.454 56 V N 3.094 123.036 119.914 0.047 0.000 2.808 56 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 56 V C -1.037 175.082 176.094 0.042 0.000 1.099 56 V CA -0.342 61.982 62.300 0.041 0.000 0.920 56 V CB 2.203 34.045 31.823 0.033 0.000 1.014 56 V HN 1.183 nan 8.190 nan 0.000 0.425 57 T N 2.279 116.860 114.554 0.045 0.000 2.864 57 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 57 T C -0.969 173.769 174.700 0.064 0.000 1.166 57 T CA -0.692 61.438 62.100 0.049 0.000 1.007 57 T CB 2.177 71.065 68.868 0.033 0.000 1.219 57 T HN 0.846 nan 8.240 nan 0.000 0.506 58 E N 0.071 120.312 120.200 0.069 0.000 2.256 58 E HA 0.459 4.809 4.350 -0.000 0.000 0.267 58 E C -1.124 175.484 176.600 0.014 0.000 0.892 58 E CA -0.610 55.829 56.400 0.064 0.000 0.775 58 E CB 1.835 31.599 29.700 0.106 0.000 1.207 58 E HN 0.725 nan 8.360 nan 0.000 0.420 59 D N 0.934 121.328 120.400 -0.010 0.000 2.496 59 D HA 0.259 4.899 4.640 -0.000 0.000 0.283 59 D C 1.245 177.513 176.300 -0.054 0.000 1.214 59 D CA -0.206 53.776 54.000 -0.031 0.000 1.089 59 D CB 0.299 41.076 40.800 -0.037 0.000 1.141 59 D HN 0.529 nan 8.370 nan 0.000 0.580 60 G N -0.972 107.791 108.800 -0.060 0.000 2.433 60 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 60 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 60 G C 0.795 175.635 174.900 -0.099 0.000 1.186 60 G CA 1.178 46.235 45.100 -0.072 0.000 0.779 60 G HN 0.437 nan 8.290 nan 0.000 0.543 61 T N -0.556 113.934 114.554 -0.106 0.000 3.583 61 T HA 0.518 4.868 4.350 -0.000 0.000 0.266 61 T C -1.438 173.177 174.700 -0.141 0.000 1.296 61 T CA -0.380 61.639 62.100 -0.136 0.000 1.668 61 T CB -0.009 68.778 68.868 -0.135 0.000 0.832 61 T HN 0.105 nan 8.240 nan 0.000 0.649 62 V N 1.922 121.765 119.914 -0.118 0.000 2.924 62 V HA 0.574 4.694 4.120 -0.000 0.000 0.300 62 V C -0.747 175.320 176.094 -0.045 0.000 1.227 62 V CA -1.039 61.191 62.300 -0.116 0.000 0.954 62 V CB 1.966 33.729 31.823 -0.100 0.000 1.055 62 V HN 0.304 nan 8.190 nan 0.000 0.429 63 V N 3.370 123.283 119.914 -0.002 0.000 2.417 63 V HA 0.680 4.799 4.120 -0.000 0.000 0.291 63 V C 0.070 176.165 176.094 0.000 0.000 1.024 63 V CA 0.139 62.483 62.300 0.072 0.000 0.861 63 V CB 1.943 33.904 31.823 0.230 0.000 0.985 63 V HN 1.035 nan 8.190 nan 0.000 0.436 64 T N 6.346 120.907 114.554 0.011 0.000 2.743 64 T HA 0.568 4.918 4.350 -0.000 0.000 0.292 64 T C -0.794 173.915 174.700 0.015 0.000 0.972 64 T CA -0.287 61.817 62.100 0.006 0.000 0.967 64 T CB 0.609 69.480 68.868 0.005 0.000 0.926 64 T HN 0.542 nan 8.240 nan 0.000 0.459 65 V N 6.753 126.672 119.914 0.008 0.000 2.370 65 V HA 0.529 4.648 4.120 -0.000 0.000 0.283 65 V C -0.143 175.960 176.094 0.016 0.000 1.023 65 V CA -0.686 61.614 62.300 0.000 0.000 0.857 65 V CB 1.560 33.344 31.823 -0.065 0.000 0.985 65 V HN 0.752 nan 8.190 nan 0.000 0.443 66 V N 3.354 123.290 119.914 0.036 0.000 2.495 66 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 66 V C 0.001 176.132 176.094 0.061 0.000 1.031 66 V CA -0.351 61.976 62.300 0.046 0.000 0.871 66 V CB 1.829 33.678 31.823 0.044 0.000 0.988 66 V HN 0.820 nan 8.190 nan 0.000 0.432 67 S N 1.602 117.339 115.700 0.062 0.000 2.521 67 S HA 0.459 4.929 4.470 -0.000 0.000 0.295 67 S C 0.053 174.665 174.600 0.021 0.000 1.098 67 S CA -0.454 57.787 58.200 0.069 0.000 0.999 67 S CB 1.823 65.092 63.200 0.115 0.000 1.034 67 S HN 0.875 nan 8.310 nan 0.000 0.483 68 T N 2.468 117.025 114.554 0.004 0.000 3.364 68 T HA 0.662 5.012 4.350 -0.000 0.000 0.323 68 T C -0.002 174.659 174.700 -0.065 0.000 1.323 68 T CA 0.089 62.178 62.100 -0.018 0.000 1.073 68 T CB -0.994 67.870 68.868 -0.007 0.000 1.150 68 T HN 0.747 nan 8.240 nan 0.000 0.727 69 A N 4.250 127.000 122.820 -0.118 0.000 4.431 69 A HA 0.819 5.139 4.320 -0.000 0.000 0.247 69 A C -0.582 176.780 177.584 -0.371 0.000 0.974 69 A CA -0.803 51.099 52.037 -0.226 0.000 0.633 69 A CB 0.454 19.297 19.000 -0.262 0.000 1.698 69 A HN 0.508 nan 8.150 nan 0.000 0.843 70 K N -0.237 119.755 120.400 -0.681 0.000 2.202 70 K HA 0.520 4.840 4.320 -0.000 0.000 0.238 70 K C -0.414 175.607 176.600 -0.966 0.000 1.070 70 K CA 0.184 55.754 56.287 -1.196 0.000 0.859 70 K CB -0.288 31.266 32.500 -1.578 0.000 1.140 70 K HN 0.391 nan 8.250 nan 0.000 0.515 71 F N -0.752 118.969 119.950 -0.381 0.000 2.408 71 F HA 0.120 4.647 4.527 -0.000 0.000 0.303 71 F C 1.589 177.416 175.800 0.045 0.000 1.268 71 F CA -0.347 57.559 58.000 -0.157 0.000 1.218 71 F CB -0.081 38.704 39.000 -0.359 0.000 1.283 71 F HN 0.313 nan 8.300 nan 0.000 0.545 72 S N -0.607 115.296 115.700 0.337 0.000 2.575 72 S HA 0.169 4.639 4.470 -0.000 0.000 0.215 72 S C 1.495 176.214 174.600 0.198 0.000 0.966 72 S CA 0.275 58.650 58.200 0.291 0.000 0.911 72 S CB -0.322 63.119 63.200 0.401 0.000 0.780 72 S HN 0.836 nan 8.310 nan 0.000 0.514 73 G N 2.228 111.144 108.800 0.193 0.000 2.620 73 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.200 73 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.200 73 G C 1.066 175.920 174.900 -0.077 0.000 1.710 73 G CA 0.099 45.202 45.100 0.004 0.000 0.919 73 G HN 0.354 nan 8.290 nan 0.000 0.455 74 K N -0.690 119.633 120.400 -0.128 0.000 2.160 74 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 74 K C 2.290 178.640 176.600 -0.416 0.000 1.047 74 K CA 1.416 57.520 56.287 -0.304 0.000 0.930 74 K CB -0.313 31.941 32.500 -0.409 0.000 0.720 74 K HN 0.470 nan 8.250 nan 0.000 0.450 75 Y N 0.690 120.862 120.300 -0.215 0.000 2.224 75 Y HA -0.222 4.328 4.550 0.000 0.000 0.289 75 Y C 2.185 178.045 175.900 -0.067 0.000 1.146 75 Y CA 0.898 58.842 58.100 -0.261 0.000 1.182 75 Y CB -0.234 38.066 38.460 -0.266 0.000 0.983 75 Y HN 0.111 nan 8.280 nan 0.000 0.524 76 L N 0.354 121.628 121.223 0.085 0.000 2.056 76 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 76 L C 1.844 178.757 176.870 0.071 0.000 1.078 76 L CA 1.928 56.835 54.840 0.112 0.000 0.749 76 L CB -0.407 41.702 42.059 0.082 0.000 0.901 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.802 119.602 120.400 0.006 0.000 2.155 77 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 77 K C 1.920 178.526 176.600 0.010 0.000 1.052 77 K CA 1.012 57.302 56.287 0.005 0.000 0.948 77 K CB -0.679 31.810 32.500 -0.018 0.000 0.728 77 K HN 0.364 nan 8.250 nan 0.000 0.448 78 Y N 1.631 121.842 120.300 -0.148 0.000 2.070 78 Y HA -0.236 4.314 4.550 -0.000 0.000 0.280 78 Y C 2.150 177.920 175.900 -0.217 0.000 1.148 78 Y CA 1.614 59.608 58.100 -0.177 0.000 1.125 78 Y CB -0.170 38.173 38.460 -0.195 0.000 0.975 78 Y HN -0.088 nan 8.280 nan 0.000 0.492 79 L N -0.686 120.559 121.223 0.038 0.000 2.156 79 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 79 L C 2.524 178.922 176.870 -0.786 0.000 1.095 79 L CA 1.552 56.248 54.840 -0.239 0.000 0.770 79 L CB -0.888 41.148 42.059 -0.037 0.000 0.914 79 L HN 0.391 nan 8.230 nan 0.000 0.439 80 T N -1.554 112.755 114.554 -0.408 0.000 2.759 80 T HA -0.262 4.087 4.350 -0.000 0.000 0.269 80 T C 1.765 176.197 174.700 -0.446 0.000 1.042 80 T CA 1.538 63.430 62.100 -0.347 0.000 1.140 80 T CB -0.292 68.572 68.868 -0.006 0.000 0.864 80 T HN 0.219 nan 8.240 nan 0.000 0.455 81 K N 2.010 122.196 120.400 -0.357 0.000 2.057 81 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 81 K C 2.174 178.567 176.600 -0.345 0.000 1.049 81 K CA 1.426 57.546 56.287 -0.277 0.000 0.931 81 K CB -0.329 32.045 32.500 -0.210 0.000 0.714 81 K HN 0.394 nan 8.250 nan 0.000 0.440 82 K N -0.484 119.601 120.400 -0.525 0.000 2.097 82 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 82 K C 2.056 178.449 176.600 -0.346 0.000 1.049 82 K CA 1.743 57.753 56.287 -0.461 0.000 0.933 82 K CB -0.372 31.814 32.500 -0.522 0.000 0.717 82 K HN 0.229 nan 8.250 nan 0.000 0.442 83 Y N 1.132 121.317 120.300 -0.191 0.000 2.263 83 Y HA -0.040 4.510 4.550 0.000 0.000 0.292 83 Y C 2.076 177.895 175.900 -0.135 0.000 1.130 83 Y CA 0.373 58.363 58.100 -0.183 0.000 1.179 83 Y CB -0.995 37.300 38.460 -0.276 0.000 0.998 83 Y HN -0.081 nan 8.280 nan 0.000 0.532 84 L N 0.706 121.895 121.223 -0.057 0.000 2.127 84 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 84 L C 0.592 177.422 176.870 -0.065 0.000 1.089 84 L CA 1.351 56.150 54.840 -0.069 0.000 0.757 84 L CB -0.660 41.326 42.059 -0.121 0.000 0.899 84 L HN 0.185 nan 8.230 nan 0.000 0.434 85 K N 0.356 120.713 120.400 -0.072 0.000 2.316 85 K HA 0.467 4.787 4.320 -0.000 0.000 0.267 85 K C -0.171 176.407 176.600 -0.036 0.000 1.025 85 K CA -0.588 55.669 56.287 -0.051 0.000 0.896 85 K CB 2.336 34.800 32.500 -0.061 0.000 1.124 85 K HN -0.039 nan 8.250 nan 0.000 0.451 86 K N 2.066 122.460 120.400 -0.009 0.000 3.061 86 K HA -0.004 4.316 4.320 -0.000 0.000 0.283 86 K C -1.086 175.521 176.600 0.011 0.000 2.801 86 K CA -0.152 56.137 56.287 0.003 0.000 1.574 86 K CB 0.071 32.586 32.500 0.025 0.000 3.029 86 K HN 0.540 nan 8.250 nan 0.000 0.374 87 N N 0.648 119.361 118.700 0.020 0.000 2.525 87 N HA 0.379 5.119 4.740 -0.000 0.000 0.270 87 N C -2.103 173.428 175.510 0.034 0.000 1.321 87 N CA -0.040 53.025 53.050 0.025 0.000 0.797 87 N CB 1.836 40.338 38.487 0.024 0.000 1.529 87 N HN 0.347 nan 8.380 nan 0.000 0.491 88 Q N 0.660 120.486 119.800 0.044 0.000 3.108 88 Q HA -0.104 4.236 4.340 -0.000 0.000 0.082 88 Q C 0.108 176.155 176.000 0.079 0.000 1.629 88 Q CA 0.167 56.007 55.803 0.062 0.000 0.279 88 Q CB -1.030 27.748 28.738 0.066 0.000 0.574 88 Q HN 0.795 nan 8.270 nan 0.000 0.322 89 L N 0.800 122.089 121.223 0.109 0.000 2.265 89 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 89 L C 1.149 178.177 176.870 0.263 0.000 1.117 89 L CA 1.616 56.553 54.840 0.162 0.000 0.782 89 L CB -0.191 41.954 42.059 0.143 0.000 0.914 89 L HN 0.465 nan 8.230 nan 0.000 0.441 90 R N -0.283 120.354 120.500 0.230 0.000 2.532 90 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 90 R C -1.226 175.033 176.300 -0.069 0.000 1.032 90 R CA -0.569 55.664 56.100 0.222 0.000 1.089 90 R CB 0.495 30.931 30.300 0.227 0.000 1.098 90 R HN -0.160 nan 8.270 nan 0.000 0.526 91 D N -0.215 119.916 120.400 -0.448 0.000 2.819 91 D HA 0.436 5.076 4.640 -0.000 0.000 0.232 91 D C -1.080 174.733 176.300 -0.812 0.000 1.160 91 D CA -0.588 53.237 54.000 -0.291 0.000 0.858 91 D CB 1.189 41.967 40.800 -0.036 0.000 1.610 91 D HN 0.673 nan 8.370 nan 0.000 0.481 92 W N 1.196 122.666 121.300 0.284 0.000 0.789 92 W HA 0.337 4.996 4.660 -0.000 0.000 0.159 92 W C -0.852 175.867 176.519 0.334 0.000 0.670 92 W CA -0.351 57.220 57.345 0.377 0.000 0.759 92 W CB -0.039 29.549 29.460 0.213 0.000 0.748 92 W HN 0.090 nan 8.180 nan 0.000 0.369 93 I N 3.583 124.344 120.570 0.318 0.000 2.405 93 I HA 0.548 4.718 4.170 -0.000 0.000 0.280 93 I C 0.055 176.127 176.117 -0.075 0.000 1.027 93 I CA -1.173 60.233 61.300 0.176 0.000 1.161 93 I CB 0.038 38.174 38.000 0.227 0.000 1.300 93 I HN 0.060 nan 8.210 nan 0.000 0.463 94 R N 4.841 125.014 120.500 -0.546 0.000 2.780 94 R HA 0.747 5.087 4.340 -0.000 0.000 0.280 94 R C -1.988 173.838 176.300 -0.789 0.000 1.016 94 R CA -1.154 54.775 56.100 -0.285 0.000 0.854 94 R CB 0.766 31.024 30.300 -0.071 0.000 1.293 94 R HN 0.110 nan 8.270 nan 0.000 0.483 95 F N -0.356 119.657 119.950 0.105 0.000 2.605 95 F HA 0.712 5.239 4.527 0.000 0.000 0.320 95 F C -0.418 175.423 175.800 0.069 0.000 1.159 95 F CA -0.971 57.081 58.000 0.087 0.000 0.999 95 F CB 2.032 41.086 39.000 0.091 0.000 1.258 95 F HN 0.309 nan 8.300 nan 0.000 0.464 96 V N 0.155 120.166 119.914 0.161 0.000 5.999 96 V HA 0.296 4.416 4.120 -0.000 0.000 0.092 96 V C 0.492 176.649 176.094 0.104 0.000 1.004 96 V CA 0.227 62.584 62.300 0.096 0.000 1.274 96 V CB 0.957 32.805 31.823 0.042 0.000 2.420 96 V HN 0.795 nan 8.190 nan 0.000 0.342 97 S N -0.375 115.370 115.700 0.075 0.000 2.401 97 S HA 0.023 4.493 4.470 -0.000 0.000 0.249 97 S C 1.384 176.038 174.600 0.090 0.000 1.237 97 S CA 0.822 59.061 58.200 0.065 0.000 1.000 97 S CB -0.235 62.989 63.200 0.039 0.000 1.013 97 S HN 0.537 nan 8.310 nan 0.000 0.494 98 T N 1.438 116.042 114.554 0.084 0.000 2.597 98 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 98 T C 0.503 175.290 174.700 0.146 0.000 1.053 98 T CA 1.872 64.043 62.100 0.118 0.000 1.165 98 T CB -1.015 67.931 68.868 0.130 0.000 0.863 98 T HN 0.733 nan 8.240 nan 0.000 0.427 99 K N 2.058 122.528 120.400 0.116 0.000 2.258 99 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 99 K C -0.212 176.450 176.600 0.104 0.000 1.007 99 K CA -0.322 56.044 56.287 0.132 0.000 0.941 99 K CB 0.731 33.273 32.500 0.069 0.000 0.966 99 K HN 0.301 nan 8.250 nan 0.000 0.480 100 T N -0.943 113.675 114.554 0.107 0.000 2.956 100 T HA 0.338 4.688 4.350 -0.000 0.000 0.312 100 T C -1.030 173.712 174.700 0.069 0.000 1.151 100 T CA -1.344 60.760 62.100 0.008 0.000 1.024 100 T CB 0.743 69.562 68.868 -0.083 0.000 1.140 100 T HN 0.595 nan 8.240 nan 0.000 0.473 101 N N 2.063 120.782 118.700 0.032 0.000 2.724 101 N HA -0.183 4.557 4.740 -0.000 0.000 0.293 101 N C 0.187 175.789 175.510 0.153 0.000 1.090 101 N CA 1.260 54.371 53.050 0.101 0.000 0.793 101 N CB -0.891 37.793 38.487 0.328 0.000 0.958 101 N HN 1.041 nan 8.380 nan 0.000 0.575 102 E N 0.317 120.566 120.200 0.080 0.000 2.452 102 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 102 E C -0.244 176.435 176.600 0.131 0.000 0.987 102 E CA -0.255 56.198 56.400 0.088 0.000 0.926 102 E CB 0.204 29.891 29.700 -0.021 0.000 0.934 102 E HN 0.570 nan 8.360 nan 0.000 0.452 103 Y N 0.665 120.995 120.300 0.050 0.000 2.446 103 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 103 Y C -0.697 175.233 175.900 0.049 0.000 0.984 103 Y CA -1.476 56.664 58.100 0.066 0.000 1.058 103 Y CB 1.628 40.143 38.460 0.090 0.000 1.220 103 Y HN 0.370 nan 8.280 nan 0.000 0.455 104 R N 3.672 124.152 120.500 -0.033 0.000 2.502 104 R HA 0.410 4.750 4.340 -0.000 0.000 0.300 104 R C -1.850 174.503 176.300 0.088 0.000 0.984 104 R CA -1.081 54.962 56.100 -0.095 0.000 0.882 104 R CB 2.249 32.512 30.300 -0.062 0.000 1.180 104 R HN 0.749 nan 8.270 nan 0.000 0.444 105 L N 2.906 124.195 121.223 0.110 0.000 2.281 105 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 105 L C -0.546 176.468 176.870 0.241 0.000 1.074 105 L CA -0.098 54.871 54.840 0.215 0.000 0.817 105 L CB 1.091 43.280 42.059 0.216 0.000 1.168 105 L HN 0.761 nan 8.230 nan 0.000 0.434 106 A N 5.830 128.847 122.820 0.328 0.000 2.288 106 A HA 0.727 5.047 4.320 -0.000 0.000 0.320 106 A C -0.633 177.242 177.584 0.485 0.000 1.217 106 A CA -0.445 51.840 52.037 0.413 0.000 0.840 106 A CB 0.169 19.304 19.000 0.225 0.000 1.179 106 A HN 0.809 nan 8.150 nan 0.000 0.504 107 F N 0.450 120.502 119.950 0.169 0.000 3.585 107 F HA 0.798 5.325 4.527 -0.000 0.000 0.307 107 F C -0.851 175.106 175.800 0.261 0.000 1.405 107 F CA -1.508 56.653 58.000 0.267 0.000 0.986 107 F CB 0.826 39.982 39.000 0.259 0.000 1.695 107 F HN 0.594 nan 8.300 nan 0.000 0.470 108 Y N -0.078 120.320 120.300 0.163 0.000 2.294 108 Y HA 0.625 5.175 4.550 -0.000 0.000 0.329 108 Y C -0.452 175.465 175.900 0.028 0.000 1.135 108 Y CA -1.066 57.058 58.100 0.040 0.000 1.213 108 Y CB 0.052 38.419 38.460 -0.155 0.000 1.141 108 Y HN 1.052 nan 8.280 nan 0.000 0.446 109 Q N 2.257 122.016 119.800 -0.069 0.000 2.348 109 Q HA 0.439 4.779 4.340 -0.000 0.000 0.331 109 Q C 0.037 175.886 176.000 -0.252 0.000 1.099 109 Q CA 1.198 56.924 55.803 -0.129 0.000 1.021 109 Q CB -0.410 nan 28.738 nan 0.000 1.166 109 Q HN 1.677 nan 8.270 nan 0.000 0.393 110 V N 0.000 119.745 119.914 -0.281 0.000 2.409 110 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 110 V CA 0.000 62.026 62.300 -0.456 0.000 1.235 110 V CB 0.000 nan 31.823 nan 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556