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 2kau_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 6.528 127.089 120.570 -0.015 0.000 2.439 2 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 2 I C -2.173 173.937 176.117 -0.012 0.000 1.021 2 I CA -1.731 59.558 61.300 -0.019 0.000 1.091 2 I CB 2.447 40.430 38.000 -0.030 0.000 1.242 2 I HN 0.423 nan 8.210 nan 0.000 0.439 3 P HA 0.022 nan 4.420 nan 0.000 0.262 3 P C 0.821 178.120 177.300 -0.002 0.000 1.182 3 P CA 0.694 63.792 63.100 -0.002 0.000 0.761 3 P CB 0.477 32.174 31.700 -0.004 0.000 0.795 4 G N 1.891 110.703 108.800 0.021 0.000 2.203 4 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 4 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 4 G C 0.174 175.099 174.900 0.041 0.000 1.012 4 G CA 0.355 45.481 45.100 0.044 0.000 0.749 4 G HN 0.717 nan 8.290 nan 0.000 0.512 5 E N -0.302 119.915 120.200 0.029 0.000 2.390 5 E HA 0.449 4.799 4.350 -0.000 0.000 0.261 5 E C -0.100 176.615 176.600 0.192 0.000 1.076 5 E CA -0.676 55.732 56.400 0.013 0.000 0.905 5 E CB 0.750 30.451 29.700 0.001 0.000 0.984 5 E HN 0.485 nan 8.360 nan 0.000 0.427 6 Y N 0.022 120.346 120.300 0.039 0.000 2.403 6 Y HA 0.212 4.762 4.550 -0.000 0.000 0.323 6 Y C 0.271 176.242 175.900 0.119 0.000 1.226 6 Y CA -0.981 57.158 58.100 0.065 0.000 1.235 6 Y CB 1.506 39.997 38.460 0.051 0.000 1.248 6 Y HN 0.660 nan 8.280 nan 0.000 0.489 7 H N 1.552 120.722 119.070 0.167 0.000 2.569 7 H HA 0.352 4.908 4.556 -0.000 0.000 0.247 7 H C -1.635 173.728 175.328 0.057 0.000 1.346 7 H CA -0.610 55.491 56.048 0.088 0.000 1.502 7 H CB 0.425 30.219 29.762 0.053 0.000 1.512 7 H HN 0.375 nan 8.280 nan 0.000 0.502 8 V N 5.153 125.177 119.914 0.185 0.000 2.508 8 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 8 V C 0.381 176.472 176.094 -0.005 0.000 1.041 8 V CA -0.240 62.092 62.300 0.053 0.000 1.016 8 V CB 0.615 32.497 31.823 0.098 0.000 0.984 8 V HN 0.658 nan 8.190 nan 0.000 0.478 9 K N 7.193 127.542 120.400 -0.085 0.000 2.298 9 K HA 0.450 4.770 4.320 -0.000 0.000 0.280 9 K C -2.174 174.413 176.600 -0.023 0.000 1.032 9 K CA -1.168 55.066 56.287 -0.088 0.000 0.958 9 K CB 0.373 32.807 32.500 -0.110 0.000 0.978 9 K HN 0.499 nan 8.250 nan 0.000 0.472 10 P HA 0.243 nan 4.420 nan 0.000 0.270 10 P C 0.164 177.465 177.300 0.002 0.000 1.223 10 P CA 0.065 63.172 63.100 0.012 0.000 0.785 10 P CB 0.837 32.549 31.700 0.020 0.000 0.923 11 G N 0.438 109.241 108.800 0.006 0.000 2.293 11 G HA2 0.108 4.068 3.960 -0.000 0.000 0.282 11 G HA3 0.108 4.068 3.960 -0.000 0.000 0.282 11 G C -1.881 173.022 174.900 0.004 0.000 1.299 11 G CA -0.710 44.391 45.100 0.002 0.000 1.018 11 G HN 0.640 nan 8.290 nan 0.000 0.478 12 Q N -1.097 118.703 119.800 0.001 0.000 2.544 12 Q HA 0.705 5.045 4.340 -0.000 0.000 0.291 12 Q C -0.984 175.017 176.000 0.001 0.000 1.068 12 Q CA -1.046 54.758 55.803 0.003 0.000 0.785 12 Q CB 2.682 31.422 28.738 0.002 0.000 1.481 12 Q HN 0.501 nan 8.270 nan 0.000 0.430 13 I N 1.156 121.728 120.570 0.003 0.000 2.433 13 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 13 I C -0.488 175.632 176.117 0.004 0.000 1.001 13 I CA -0.628 60.674 61.300 0.003 0.000 1.119 13 I CB 1.466 39.469 38.000 0.005 0.000 1.289 13 I HN 0.679 nan 8.210 nan 0.000 0.438 14 A N 7.920 130.742 122.820 0.004 0.000 2.320 14 A HA 0.698 5.018 4.320 -0.000 0.000 0.287 14 A C -0.334 177.255 177.584 0.008 0.000 1.181 14 A CA -0.366 51.673 52.037 0.004 0.000 0.831 14 A CB 0.351 19.352 19.000 0.002 0.000 1.102 14 A HN 0.687 nan 8.150 nan 0.000 0.513 15 L N 1.928 123.156 121.223 0.009 0.000 2.322 15 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 15 L C 0.239 177.117 176.870 0.013 0.000 1.036 15 L CA -0.752 54.097 54.840 0.016 0.000 0.807 15 L CB 0.954 43.025 42.059 0.020 0.000 1.226 15 L HN 0.947 nan 8.230 nan 0.000 0.433 16 N N -0.254 118.458 118.700 0.020 0.000 2.725 16 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 16 N C -0.224 175.293 175.510 0.011 0.000 1.031 16 N CA 0.707 53.767 53.050 0.018 0.000 0.720 16 N CB -1.130 37.362 38.487 0.009 0.000 0.930 16 N HN 0.872 nan 8.380 nan 0.000 0.543 17 T N -2.876 111.684 114.554 0.011 0.000 2.918 17 T HA 0.466 4.816 4.350 -0.000 0.000 0.302 17 T C 1.480 176.185 174.700 0.008 0.000 1.045 17 T CA 0.065 62.169 62.100 0.008 0.000 1.114 17 T CB 1.731 70.603 68.868 0.006 0.000 0.965 17 T HN 0.865 nan 8.240 nan 0.000 0.540 18 G N 1.916 110.720 108.800 0.007 0.000 2.147 18 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 18 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 18 G C 0.015 174.920 174.900 0.008 0.000 1.005 18 G CA 0.099 45.204 45.100 0.007 0.000 0.713 18 G HN 0.967 nan 8.290 nan 0.000 0.515 19 R N -0.388 120.118 120.500 0.009 0.000 2.807 19 R HA 0.744 5.084 4.340 -0.000 0.000 0.276 19 R C 0.443 176.757 176.300 0.022 0.000 0.979 19 R CA -0.287 55.818 56.100 0.008 0.000 0.928 19 R CB 1.571 31.872 30.300 0.000 0.000 1.191 19 R HN 0.591 nan 8.270 nan 0.000 0.471 20 A N 1.260 124.098 122.820 0.030 0.000 2.511 20 A HA 0.340 4.660 4.320 -0.000 0.000 0.242 20 A C 0.160 177.847 177.584 0.171 0.000 1.069 20 A CA 0.239 52.327 52.037 0.086 0.000 0.763 20 A CB 0.010 19.069 19.000 0.099 0.000 1.001 20 A HN 0.746 nan 8.150 nan 0.000 0.498 21 T N -1.503 113.138 114.554 0.145 0.000 2.883 21 T HA 0.713 5.063 4.350 -0.000 0.000 0.296 21 T C -0.379 174.309 174.700 -0.020 0.000 1.117 21 T CA -0.194 61.968 62.100 0.105 0.000 1.006 21 T CB 0.954 69.832 68.868 0.017 0.000 1.191 21 T HN 2.025 nan 8.240 nan 0.000 0.508 22 C N 0.177 119.373 119.300 -0.173 0.000 3.285 22 C HA 0.850 5.310 4.460 -0.000 0.000 0.325 22 C C -1.096 173.754 174.990 -0.233 0.000 1.304 22 C CA -1.151 57.726 59.018 -0.234 0.000 1.319 22 C CB 1.009 28.515 27.740 -0.390 0.000 1.640 22 C HN 1.215 nan 8.230 nan 0.000 0.477 23 R N 1.476 121.874 120.500 -0.170 0.000 2.514 23 R HA 0.856 5.196 4.340 -0.000 0.000 0.301 23 R C -1.306 174.916 176.300 -0.131 0.000 0.962 23 R CA -0.581 55.431 56.100 -0.148 0.000 0.882 23 R CB 2.085 32.328 30.300 -0.096 0.000 1.143 23 R HN 0.665 nan 8.270 nan 0.000 0.452 24 V N 2.681 122.515 119.914 -0.133 0.000 2.709 24 V HA 0.278 4.398 4.120 -0.000 0.000 0.308 24 V C -0.253 175.830 176.094 -0.019 0.000 1.062 24 V CA -0.975 61.286 62.300 -0.066 0.000 0.901 24 V CB 2.444 34.221 31.823 -0.077 0.000 1.003 24 V HN 0.458 nan 8.190 nan 0.000 0.425 25 V N 4.877 124.816 119.914 0.042 0.000 2.461 25 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 25 V C -0.107 176.066 176.094 0.131 0.000 1.047 25 V CA -0.205 62.139 62.300 0.074 0.000 0.955 25 V CB 1.557 33.421 31.823 0.069 0.000 0.988 25 V HN 0.622 nan 8.190 nan 0.000 0.471 26 V N 4.566 124.573 119.914 0.155 0.000 2.680 26 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 26 V C -0.329 175.880 176.094 0.191 0.000 1.052 26 V CA -0.685 61.711 62.300 0.159 0.000 0.908 26 V CB 1.983 33.829 31.823 0.039 0.000 1.001 26 V HN 0.956 nan 8.190 nan 0.000 0.431 27 E N 2.923 123.221 120.200 0.164 0.000 2.246 27 E HA 0.336 4.686 4.350 -0.000 0.000 0.266 27 E C -1.069 175.658 176.600 0.211 0.000 0.880 27 E CA -0.746 55.780 56.400 0.210 0.000 0.762 27 E CB 1.497 31.357 29.700 0.266 0.000 1.180 27 E HN 0.670 nan 8.360 nan 0.000 0.416 28 N N 2.835 121.640 118.700 0.175 0.000 2.402 28 N HA 0.064 4.804 4.740 -0.000 0.000 0.252 28 N C -0.350 175.265 175.510 0.174 0.000 1.118 28 N CA 0.250 53.378 53.050 0.130 0.000 0.945 28 N CB 0.477 39.040 38.487 0.127 0.000 1.147 28 N HN 0.534 nan 8.380 nan 0.000 0.495 29 H N 0.911 119.979 119.070 -0.003 0.000 2.553 29 H HA 0.291 4.847 4.556 -0.000 0.000 0.265 29 H C 1.207 176.533 175.328 -0.003 0.000 0.964 29 H CA 0.338 56.385 56.048 -0.001 0.000 1.156 29 H CB 0.141 29.897 29.762 -0.011 0.000 1.411 29 H HN 0.566 nan 8.280 nan 0.000 0.558 30 G N 0.188 109.050 108.800 0.103 0.000 2.651 30 G HA2 0.068 4.028 3.960 -0.000 0.000 0.260 30 G HA3 0.068 4.028 3.960 -0.000 0.000 0.260 30 G C 0.321 175.244 174.900 0.038 0.000 1.216 30 G CA 0.022 45.155 45.100 0.055 0.000 0.913 30 G HN 0.404 nan 8.290 nan 0.000 0.535 31 D N -1.834 118.582 120.400 0.027 0.000 2.363 31 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 31 D C 0.790 177.103 176.300 0.022 0.000 1.093 31 D CA -0.129 53.883 54.000 0.020 0.000 0.837 31 D CB 0.406 41.215 40.800 0.014 0.000 0.948 31 D HN 0.247 nan 8.370 nan 0.000 0.507 32 R N 0.681 121.197 120.500 0.026 0.000 2.795 32 R HA 0.485 4.825 4.340 -0.000 0.000 0.275 32 R C -2.630 173.693 176.300 0.038 0.000 0.981 32 R CA -1.892 54.224 56.100 0.027 0.000 0.917 32 R CB 2.176 32.489 30.300 0.021 0.000 1.202 32 R HN -0.037 nan 8.270 nan 0.000 0.469 33 P HA 0.115 nan 4.420 nan 0.000 0.269 33 P C -0.715 176.623 177.300 0.064 0.000 1.215 33 P CA 0.274 63.411 63.100 0.062 0.000 0.780 33 P CB 0.934 32.664 31.700 0.050 0.000 0.898 34 I N 1.114 121.746 120.570 0.103 0.000 2.569 34 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 34 I C -0.126 176.091 176.117 0.167 0.000 1.088 34 I CA -0.607 60.746 61.300 0.088 0.000 1.047 34 I CB 2.533 40.554 38.000 0.035 0.000 1.237 34 I HN 0.310 nan 8.210 nan 0.000 0.421 35 Q N 4.885 124.749 119.800 0.107 0.000 2.340 35 Q HA 0.669 5.009 4.340 -0.000 0.000 0.268 35 Q C -1.791 174.263 176.000 0.091 0.000 1.031 35 Q CA -0.664 55.216 55.803 0.128 0.000 0.804 35 Q CB 2.674 31.458 28.738 0.076 0.000 1.286 35 Q HN 0.505 nan 8.270 nan 0.000 0.448 36 V N 2.845 122.854 119.914 0.158 0.000 2.417 36 V HA 0.626 4.746 4.120 -0.000 0.000 0.291 36 V C 0.580 176.776 176.094 0.170 0.000 1.024 36 V CA -0.669 61.705 62.300 0.124 0.000 0.861 36 V CB 1.427 33.386 31.823 0.226 0.000 0.985 36 V HN 0.886 nan 8.190 nan 0.000 0.436 37 G N 2.256 111.165 108.800 0.180 0.000 2.539 37 G HA2 0.342 4.302 3.960 -0.000 0.000 0.258 37 G HA3 0.342 4.302 3.960 -0.000 0.000 0.258 37 G C 1.168 176.234 174.900 0.278 0.000 1.202 37 G CA 0.318 45.555 45.100 0.228 0.000 0.851 37 G HN 0.966 nan 8.290 nan 0.000 0.556 38 S N -0.103 115.753 115.700 0.260 0.000 2.383 38 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 38 S C 1.552 176.267 174.600 0.193 0.000 1.030 38 S CA 1.787 60.125 58.200 0.231 0.000 1.002 38 S CB -0.328 63.040 63.200 0.279 0.000 0.829 38 S HN 0.636 nan 8.310 nan 0.000 0.467 39 H N -1.017 118.220 119.070 0.278 0.000 2.594 39 H HA 0.411 4.967 4.556 -0.000 0.000 0.279 39 H C -0.335 175.292 175.328 0.499 0.000 1.042 39 H CA -0.805 55.459 56.048 0.361 0.000 1.177 39 H CB -0.240 29.710 29.762 0.313 0.000 1.524 39 H HN 0.531 nan 8.280 nan 0.000 0.537 40 Y N 1.604 122.157 120.300 0.421 0.000 2.411 40 Y HA -0.013 4.537 4.550 -0.000 0.000 0.333 40 Y C 0.800 176.843 175.900 0.239 0.000 1.186 40 Y CA -0.193 58.173 58.100 0.442 0.000 1.381 40 Y CB 0.307 38.980 38.460 0.355 0.000 1.273 40 Y HN 0.284 nan 8.280 nan 0.000 0.546 41 H N 7.439 126.137 119.070 -0.620 0.000 3.232 41 H HA -0.074 4.482 4.556 -0.000 0.000 0.254 41 H C 0.565 175.865 175.328 -0.047 0.000 1.213 41 H CA -0.000 55.752 56.048 -0.493 0.000 1.503 41 H CB 0.052 29.094 29.762 -1.201 0.000 1.563 41 H HN 0.947 nan 8.280 nan 0.000 0.490 42 F N 4.391 124.248 119.950 -0.155 0.000 2.147 42 F HA -0.277 4.250 4.527 -0.000 0.000 0.301 42 F C 2.367 178.133 175.800 -0.057 0.000 1.084 42 F CA 1.683 59.640 58.000 -0.072 0.000 1.268 42 F CB -0.309 38.601 39.000 -0.150 0.000 1.009 42 F HN 0.718 nan 8.300 nan 0.000 0.486 43 A N -0.859 121.774 122.820 -0.313 0.000 2.178 43 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 43 A C 1.646 179.101 177.584 -0.214 0.000 1.157 43 A CA 1.592 53.483 52.037 -0.245 0.000 0.689 43 A CB -0.614 18.167 19.000 -0.365 0.000 0.787 43 A HN 0.560 nan 8.150 nan 0.000 0.465 44 E N -0.100 119.982 120.200 -0.197 0.000 2.651 44 E HA 0.193 4.543 4.350 -0.000 0.000 0.208 44 E C 0.145 176.908 176.600 0.273 0.000 0.997 44 E CA -0.208 56.233 56.400 0.067 0.000 1.020 44 E CB 0.601 30.398 29.700 0.161 0.000 1.052 44 E HN 0.535 nan 8.360 nan 0.000 0.465 45 V N -0.823 119.171 119.914 0.132 0.000 3.441 45 V HA 0.123 4.243 4.120 -0.000 0.000 0.300 45 V C 0.722 176.779 176.094 -0.061 0.000 1.091 45 V CA -1.126 61.145 62.300 -0.050 0.000 1.099 45 V CB 0.526 32.113 31.823 -0.394 0.000 1.138 45 V HN 0.114 nan 8.190 nan 0.000 0.471 46 N N 2.037 120.664 118.700 -0.122 0.000 2.217 46 N HA 0.001 4.741 4.740 -0.000 0.000 0.268 46 N C -1.659 173.801 175.510 -0.085 0.000 1.290 46 N CA -0.621 52.380 53.050 -0.081 0.000 0.831 46 N CB 0.901 39.330 38.487 -0.096 0.000 1.057 46 N HN 0.523 nan 8.380 nan 0.000 0.481 47 P HA -0.078 nan 4.420 nan 0.000 0.223 47 P C 0.585 177.822 177.300 -0.104 0.000 1.144 47 P CA 1.122 64.165 63.100 -0.095 0.000 0.783 47 P CB 0.119 31.779 31.700 -0.067 0.000 0.771 48 A N -1.037 121.739 122.820 -0.072 0.000 2.121 48 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 48 A C 1.040 178.592 177.584 -0.055 0.000 1.154 48 A CA 0.592 52.601 52.037 -0.046 0.000 0.679 48 A CB -1.007 17.987 19.000 -0.010 0.000 0.795 48 A HN 0.154 nan 8.150 nan 0.000 0.458 49 L N 0.857 122.027 121.223 -0.089 0.000 2.278 49 L HA 0.205 4.545 4.340 -0.000 0.000 0.287 49 L C 0.396 177.252 176.870 -0.024 0.000 1.072 49 L CA -0.236 54.562 54.840 -0.069 0.000 0.819 49 L CB 0.865 42.822 42.059 -0.170 0.000 1.176 49 L HN 0.184 nan 8.230 nan 0.000 0.435 50 K N 5.570 125.941 120.400 -0.048 0.000 2.227 50 K HA 0.595 4.915 4.320 -0.000 0.000 0.280 50 K C -1.049 175.607 176.600 0.094 0.000 1.041 50 K CA -0.330 55.864 56.287 -0.155 0.000 0.905 50 K CB 0.798 33.064 32.500 -0.390 0.000 1.068 50 K HN 0.450 nan 8.250 nan 0.000 0.470 51 F N -0.152 119.729 119.950 -0.115 0.000 2.900 51 F HA 0.193 4.720 4.527 -0.000 0.000 0.321 51 F C -1.225 174.542 175.800 -0.054 0.000 1.160 51 F CA -1.415 56.553 58.000 -0.054 0.000 0.890 51 F CB 0.534 39.531 39.000 -0.004 0.000 1.334 51 F HN 0.287 nan 8.300 nan 0.000 0.459 52 D N 1.788 122.268 120.400 0.134 0.000 2.416 52 D HA 0.193 4.832 4.640 -0.000 0.000 0.240 52 D C 1.104 177.411 176.300 0.011 0.000 1.250 52 D CA -0.022 53.984 54.000 0.010 0.000 0.967 52 D CB 0.581 41.415 40.800 0.058 0.000 1.059 52 D HN 0.498 nan 8.370 nan 0.000 0.512 53 R N 2.617 122.936 120.500 -0.301 0.000 2.152 53 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 53 R C 1.796 178.080 176.300 -0.027 0.000 1.117 53 R CA 0.628 56.575 56.100 -0.255 0.000 0.981 53 R CB -0.445 29.613 30.300 -0.405 0.000 0.870 53 R HN 0.582 nan 8.270 nan 0.000 0.451 54 Q N 1.065 120.848 119.800 -0.030 0.000 2.084 54 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 54 Q C 2.122 178.155 176.000 0.055 0.000 0.978 54 Q CA 1.885 57.696 55.803 0.013 0.000 0.844 54 Q CB 0.073 28.809 28.738 -0.004 0.000 0.898 54 Q HN 0.266 nan 8.270 nan 0.000 0.426 55 Q N -0.097 119.732 119.800 0.048 0.000 2.167 55 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 55 Q C 1.399 177.406 176.000 0.012 0.000 0.970 55 Q CA 1.618 57.435 55.803 0.022 0.000 0.855 55 Q CB -0.284 28.445 28.738 -0.015 0.000 0.911 55 Q HN 0.385 nan 8.270 nan 0.000 0.438 56 A N -0.025 122.860 122.820 0.107 0.000 2.238 56 A HA 0.505 4.825 4.320 -0.000 0.000 0.208 56 A C 0.891 178.635 177.584 0.267 0.000 1.177 56 A CA 0.382 52.514 52.037 0.158 0.000 0.804 56 A CB -0.726 18.506 19.000 0.387 0.000 0.823 56 A HN 0.468 nan 8.150 nan 0.000 0.482 57 A N -0.654 122.322 122.820 0.259 0.000 2.520 57 A HA 0.444 4.764 4.320 -0.000 0.000 0.245 57 A C 1.594 179.391 177.584 0.355 0.000 1.072 57 A CA 0.531 52.745 52.037 0.296 0.000 0.761 57 A CB -0.688 18.436 19.000 0.207 0.000 1.004 57 A HN 1.917 nan 8.150 nan 0.000 0.499 58 G N 0.773 109.818 108.800 0.409 0.000 2.155 58 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 58 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 58 G C -0.087 174.643 174.900 -0.284 0.000 0.983 58 G CA 0.939 46.133 45.100 0.156 0.000 0.676 58 G HN 0.817 nan 8.290 nan 0.000 0.528 59 Y N -0.199 119.963 120.300 -0.230 0.000 2.587 59 Y HA 0.790 5.340 4.550 -0.000 0.000 0.337 59 Y C 0.840 176.364 175.900 -0.627 0.000 1.065 59 Y CA -0.619 57.215 58.100 -0.442 0.000 1.126 59 Y CB 1.509 39.834 38.460 -0.224 0.000 1.279 59 Y HN 0.463 nan 8.280 nan 0.000 0.489 60 R N 0.237 120.502 120.500 -0.392 0.000 2.817 60 R HA 0.649 4.989 4.340 -0.000 0.000 0.268 60 R C -2.006 174.161 176.300 -0.221 0.000 1.027 60 R CA -1.057 54.870 56.100 -0.289 0.000 0.928 60 R CB 0.987 31.068 30.300 -0.365 0.000 1.228 60 R HN 0.580 nan 8.270 nan 0.000 0.469 61 L N 1.691 122.808 121.223 -0.176 0.000 2.490 61 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 61 L C 0.529 177.310 176.870 -0.148 0.000 1.201 61 L CA -0.225 54.491 54.840 -0.208 0.000 0.869 61 L CB 0.314 42.302 42.059 -0.118 0.000 1.123 61 L HN 0.649 nan 8.230 nan 0.000 0.484 62 N N 5.433 124.049 118.700 -0.140 0.000 3.303 62 N HA 0.198 4.938 4.740 -0.000 0.000 0.304 62 N C -0.761 174.713 175.510 -0.060 0.000 1.302 62 N CA -0.139 52.858 53.050 -0.089 0.000 1.213 62 N CB -0.358 38.082 38.487 -0.078 0.000 1.481 62 N HN 0.485 nan 8.380 nan 0.000 0.546 63 I N -2.457 118.089 120.570 -0.041 0.000 2.892 63 I HA 0.694 4.864 4.170 -0.000 0.000 0.306 63 I C -2.362 173.772 176.117 0.029 0.000 1.078 63 I CA -2.601 58.693 61.300 -0.009 0.000 1.032 63 I CB 1.896 39.892 38.000 -0.006 0.000 1.229 63 I HN -0.092 nan 8.210 nan 0.000 0.435 64 P HA 0.027 nan 4.420 nan 0.000 0.264 64 P C -0.138 177.225 177.300 0.105 0.000 1.183 64 P CA 0.025 63.162 63.100 0.063 0.000 0.763 64 P CB 0.476 32.203 31.700 0.045 0.000 0.807 65 A N 2.813 125.721 122.820 0.146 0.000 2.584 65 A HA 0.344 4.664 4.320 -0.000 0.000 0.239 65 A C 1.594 179.255 177.584 0.128 0.000 1.043 65 A CA 0.894 53.051 52.037 0.200 0.000 0.756 65 A CB -1.366 17.729 19.000 0.159 0.000 0.963 65 A HN 0.950 nan 8.150 nan 0.000 0.511 66 G N 1.631 110.520 108.800 0.148 0.000 2.217 66 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 66 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 66 G C 0.682 175.641 174.900 0.100 0.000 0.990 66 G CA 1.109 46.272 45.100 0.105 0.000 0.627 66 G HN 2.065 nan 8.290 nan 0.000 0.522 67 T N -1.621 112.993 114.554 0.100 0.000 2.852 67 T HA 0.920 5.270 4.350 -0.000 0.000 0.281 67 T C 0.254 175.006 174.700 0.087 0.000 0.993 67 T CA 0.637 62.782 62.100 0.075 0.000 0.933 67 T CB 2.126 71.025 68.868 0.052 0.000 1.187 67 T HN 1.971 nan 8.240 nan 0.000 0.559 68 A N -0.451 122.405 122.820 0.061 0.000 2.602 68 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 68 A C -1.344 176.255 177.584 0.027 0.000 1.114 68 A CA -0.846 51.233 52.037 0.069 0.000 0.683 68 A CB 1.441 20.488 19.000 0.079 0.000 1.281 68 A HN 0.876 nan 8.150 nan 0.000 0.416 69 V N 1.111 121.047 119.914 0.037 0.000 2.487 69 V HA 0.600 4.720 4.120 -0.000 0.000 0.298 69 V C 0.158 176.200 176.094 -0.086 0.000 1.028 69 V CA -0.537 61.716 62.300 -0.078 0.000 0.860 69 V CB 1.507 33.267 31.823 -0.105 0.000 0.991 69 V HN 0.948 nan 8.190 nan 0.000 0.427 70 R N 3.815 124.201 120.500 -0.190 0.000 2.474 70 R HA 0.615 4.955 4.340 -0.000 0.000 0.295 70 R C -1.723 174.409 176.300 -0.279 0.000 0.980 70 R CA -0.374 55.668 56.100 -0.097 0.000 0.934 70 R CB 0.992 31.265 30.300 -0.045 0.000 1.101 70 R HN 0.527 nan 8.270 nan 0.000 0.469 71 F N 3.173 123.131 119.950 0.013 0.000 2.513 71 F HA 0.289 4.816 4.527 -0.000 0.000 0.358 71 F C 0.099 175.907 175.800 0.014 0.000 1.118 71 F CA -0.846 57.164 58.000 0.017 0.000 1.037 71 F CB 1.479 40.494 39.000 0.025 0.000 1.276 71 F HN 0.368 nan 8.300 nan 0.000 0.446 72 E N 3.184 123.464 120.200 0.133 0.000 2.392 72 E HA 0.170 4.520 4.350 -0.000 0.000 0.259 72 E C -2.363 174.296 176.600 0.099 0.000 1.108 72 E CA -1.881 54.571 56.400 0.087 0.000 0.916 72 E CB 0.318 30.043 29.700 0.042 0.000 0.989 72 E HN 0.203 nan 8.360 nan 0.000 0.432 73 P HA -0.024 nan 4.420 nan 0.000 0.261 73 P C 0.621 177.943 177.300 0.037 0.000 1.183 73 P CA 1.241 64.372 63.100 0.051 0.000 0.761 73 P CB 0.291 32.009 31.700 0.030 0.000 0.785 74 G N 1.881 110.698 108.800 0.029 0.000 2.205 74 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 74 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 74 G C 0.313 175.234 174.900 0.035 0.000 0.980 74 G CA 0.076 45.173 45.100 -0.005 0.000 0.632 74 G HN 0.653 nan 8.290 nan 0.000 0.533 75 Q N 0.541 120.395 119.800 0.088 0.000 2.337 75 Q HA 0.536 4.876 4.340 -0.000 0.000 0.270 75 Q C 0.096 176.204 176.000 0.179 0.000 1.002 75 Q CA 0.153 56.025 55.803 0.116 0.000 0.888 75 Q CB 0.392 29.204 28.738 0.124 0.000 1.222 75 Q HN 0.403 nan 8.270 nan 0.000 0.400 76 K N 2.983 123.465 120.400 0.136 0.000 2.378 76 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 76 K C -1.567 175.111 176.600 0.129 0.000 0.931 76 K CA -0.797 55.583 56.287 0.155 0.000 0.794 76 K CB 1.085 33.645 32.500 0.099 0.000 1.181 76 K HN 0.796 nan 8.250 nan 0.000 0.425 77 R N 1.240 121.842 120.500 0.170 0.000 2.664 77 R HA 0.231 4.571 4.340 -0.000 0.000 0.266 77 R C -1.700 174.663 176.300 0.106 0.000 1.046 77 R CA -1.048 55.109 56.100 0.095 0.000 0.885 77 R CB 1.114 31.419 30.300 0.009 0.000 1.254 77 R HN 0.543 nan 8.270 nan 0.000 0.465 78 E N 2.235 122.456 120.200 0.035 0.000 2.227 78 E HA 0.427 4.777 4.350 -0.000 0.000 0.282 78 E C -0.638 175.943 176.600 -0.032 0.000 1.015 78 E CA -0.916 55.488 56.400 0.007 0.000 0.823 78 E CB 1.600 31.293 29.700 -0.013 0.000 1.081 78 E HN 0.495 nan 8.360 nan 0.000 0.396 79 V N 0.858 120.729 119.914 -0.072 0.000 2.960 79 V HA 0.570 4.690 4.120 -0.000 0.000 0.315 79 V C -0.539 175.432 176.094 -0.205 0.000 1.087 79 V CA -0.999 61.214 62.300 -0.145 0.000 0.982 79 V CB 1.733 33.438 31.823 -0.198 0.000 1.039 79 V HN 0.803 nan 8.190 nan 0.000 0.437 80 E N 1.688 121.766 120.200 -0.204 0.000 2.166 80 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 80 E C -1.728 174.724 176.600 -0.248 0.000 0.941 80 E CA -0.765 55.518 56.400 -0.195 0.000 0.784 80 E CB 1.691 31.315 29.700 -0.126 0.000 1.115 80 E HN 0.632 nan 8.360 nan 0.000 0.399 81 L N 3.662 124.728 121.223 -0.262 0.000 2.330 81 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 81 L C -0.668 176.197 176.870 -0.009 0.000 1.013 81 L CA -0.932 53.772 54.840 -0.227 0.000 0.816 81 L CB 1.665 43.505 42.059 -0.365 0.000 1.287 81 L HN 0.413 nan 8.230 nan 0.000 0.435 82 V N 1.410 121.374 119.914 0.082 0.000 2.709 82 V HA 0.844 4.964 4.120 -0.000 0.000 0.308 82 V C -0.259 175.817 176.094 -0.030 0.000 1.062 82 V CA -0.735 61.620 62.300 0.093 0.000 0.901 82 V CB 1.933 33.743 31.823 -0.022 0.000 1.003 82 V HN 0.942 nan 8.190 nan 0.000 0.425 83 A N 5.661 128.338 122.820 -0.239 0.000 2.462 83 A HA 0.581 4.901 4.320 -0.000 0.000 0.243 83 A C -0.286 177.142 177.584 -0.259 0.000 1.076 83 A CA -0.035 51.620 52.037 -0.638 0.000 0.773 83 A CB -0.093 18.518 19.000 -0.647 0.000 1.010 83 A HN 0.683 nan 8.150 nan 0.000 0.493 84 F N 0.632 120.441 119.950 -0.235 0.000 2.545 84 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 84 F C 1.035 176.776 175.800 -0.098 0.000 1.163 84 F CA 0.841 58.772 58.000 -0.115 0.000 1.331 84 F CB 0.601 39.548 39.000 -0.088 0.000 1.138 84 F HN 0.778 nan 8.300 nan 0.000 0.602 85 A N 1.200 124.120 122.820 0.168 0.000 3.837 85 A HA 0.857 5.177 4.320 -0.000 0.000 0.159 85 A C 0.861 178.450 177.584 0.009 0.000 1.157 85 A CA -0.102 51.970 52.037 0.059 0.000 0.890 85 A CB -0.246 18.779 19.000 0.040 0.000 1.553 85 A HN 1.438 nan 8.150 nan 0.000 0.642 86 G N -0.821 107.955 108.800 -0.040 0.000 2.556 86 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.283 86 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.283 86 G C 0.506 175.339 174.900 -0.111 0.000 1.177 86 G CA 1.118 46.127 45.100 -0.150 0.000 0.978 86 G HN 1.132 nan 8.290 nan 0.000 0.554 87 H N 1.481 120.551 119.070 -0.000 0.000 2.551 87 H HA 0.291 4.847 4.556 -0.000 0.000 0.266 87 H C 1.319 176.646 175.328 -0.001 0.000 0.977 87 H CA 0.304 56.355 56.048 0.005 0.000 1.163 87 H CB 0.096 29.869 29.762 0.017 0.000 1.381 87 H HN 0.524 nan 8.280 nan 0.000 0.581 88 R N -0.024 120.519 120.500 0.072 0.000 3.267 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.254 88 R C -0.950 175.358 176.300 0.013 0.000 0.993 88 R CA 0.261 56.381 56.100 0.035 0.000 0.670 88 R CB -1.680 28.648 30.300 0.048 0.000 1.125 88 R HN 0.329 nan 8.270 nan 0.000 0.434 89 A N 0.395 123.220 122.820 0.008 0.000 2.330 89 A HA 0.632 4.952 4.320 -0.000 0.000 0.313 89 A C -0.007 177.521 177.584 -0.094 0.000 1.124 89 A CA -0.532 51.505 52.037 0.000 0.000 0.774 89 A CB 1.576 20.701 19.000 0.208 0.000 1.198 89 A HN 0.068 nan 8.150 nan 0.000 0.465 90 V N 2.845 122.588 119.914 -0.285 0.000 2.370 90 V HA 0.580 4.700 4.120 -0.000 0.000 0.283 90 V C -0.966 174.886 176.094 -0.404 0.000 1.023 90 V CA -0.117 62.022 62.300 -0.267 0.000 0.857 90 V CB 0.564 32.154 31.823 -0.389 0.000 0.985 90 V HN 0.725 nan 8.190 nan 0.000 0.443 91 F N 2.565 122.545 119.950 0.050 0.000 2.556 91 F HA 0.859 5.386 4.527 -0.000 0.000 0.314 91 F C 0.731 176.479 175.800 -0.087 0.000 1.106 91 F CA 0.531 58.532 58.000 0.001 0.000 0.911 91 F CB 2.260 41.232 39.000 -0.047 0.000 1.190 91 F HN 0.867 nan 8.300 nan 0.000 0.448 92 G N 1.848 110.690 108.800 0.070 0.000 2.445 92 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 92 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 92 G C -0.129 174.728 174.900 -0.072 0.000 1.217 92 G CA -0.211 44.782 45.100 -0.178 0.000 1.002 92 G HN 0.930 nan 8.290 nan 0.000 0.574 93 F N -1.465 118.493 119.950 0.012 0.000 2.185 93 F HA -0.287 4.240 4.527 -0.000 0.000 0.318 93 F C 2.225 178.085 175.800 0.099 0.000 1.440 93 F CA 2.044 60.053 58.000 0.016 0.000 0.920 93 F CB -1.003 37.934 39.000 -0.105 0.000 4.125 93 F HN 0.560 nan 8.300 nan 0.000 0.137 94 R N 1.564 122.267 120.500 0.338 0.000 2.334 94 R HA 0.370 4.710 4.340 -0.000 0.000 0.220 94 R C 1.057 177.445 176.300 0.146 0.000 0.917 94 R CA 0.615 56.837 56.100 0.204 0.000 1.073 94 R CB 0.184 30.592 30.300 0.180 0.000 1.056 94 R HN 0.925 nan 8.270 nan 0.000 0.506 95 G N 1.746 110.642 108.800 0.159 0.000 2.198 95 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 95 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 95 G C 0.386 175.332 174.900 0.078 0.000 1.042 95 G CA 0.342 45.503 45.100 0.103 0.000 0.791 95 G HN 0.454 nan 8.290 nan 0.000 0.502 96 E N -1.463 118.797 120.200 0.100 0.000 2.318 96 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 96 E C 2.334 178.954 176.600 0.034 0.000 0.998 96 E CA 0.927 57.368 56.400 0.069 0.000 0.859 96 E CB 0.420 30.174 29.700 0.090 0.000 0.812 96 E HN 0.608 nan 8.360 nan 0.000 0.492 97 V N -0.615 119.300 119.914 0.003 0.000 2.840 97 V HA 0.013 4.133 4.120 -0.000 0.000 0.234 97 V C 0.201 176.187 176.094 -0.180 0.000 1.159 97 V CA 0.215 62.467 62.300 -0.079 0.000 1.194 97 V CB 0.379 32.136 31.823 -0.112 0.000 0.971 97 V HN 0.187 nan 8.190 nan 0.000 0.494 98 M N 0.930 120.357 119.600 -0.287 0.000 2.249 98 M HA -0.110 4.370 4.480 -0.000 0.000 0.198 98 M C 0.306 176.133 176.300 -0.787 0.000 0.394 98 M CA 1.297 56.297 55.300 -0.501 0.000 0.427 98 M CB -2.835 29.692 32.600 -0.122 0.000 1.307 98 M HN 0.904 nan 8.290 nan 0.000 0.924 99 G N -0.757 107.474 108.800 -0.948 0.000 2.321 99 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 99 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 99 G C -3.316 171.368 174.900 -0.359 0.000 1.287 99 G CA -0.761 43.983 45.100 -0.593 0.000 0.846 99 G HN 0.108 nan 8.290 nan 0.000 0.508 100 P HA 0.505 nan 4.420 nan 0.000 0.269 100 P C -0.142 177.116 177.300 -0.069 0.000 1.215 100 P CA 0.460 63.519 63.100 -0.068 0.000 0.780 100 P CB 1.867 33.557 31.700 -0.016 0.000 0.898 101 L N 0.000 121.200 121.223 -0.039 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 101 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502