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 2r92_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQ 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 N N 1.388 120.077 118.700 -0.018 0.000 2.254 2 N HA 0.365 5.106 4.740 0.000 0.000 0.190 2 N C 0.064 175.549 175.510 -0.042 0.000 1.107 2 N CA 0.711 53.749 53.050 -0.019 0.000 0.869 2 N CB 0.738 39.225 38.487 -0.000 0.000 0.983 2 N HN 0.475 nan 8.380 nan 0.000 0.487 3 A N 3.770 126.558 122.820 -0.054 0.000 2.573 3 A HA 0.100 4.421 4.320 0.000 0.000 0.250 3 A C -1.349 176.178 177.584 -0.096 0.000 1.049 3 A CA -0.576 51.413 52.037 -0.081 0.000 0.767 3 A CB -0.329 18.631 19.000 -0.067 0.000 0.965 3 A HN 0.136 nan 8.150 nan 0.000 0.514 4 P HA 0.128 nan 4.420 nan 0.000 0.274 4 P C -0.717 176.461 177.300 -0.204 0.000 1.264 4 P CA -0.394 62.618 63.100 -0.147 0.000 0.795 4 P CB 0.542 32.161 31.700 -0.134 0.000 1.064 5 D N 0.720 120.920 120.400 -0.334 0.000 2.295 5 D HA 0.078 4.718 4.640 0.000 0.000 0.248 5 D C 1.571 177.530 176.300 -0.568 0.000 1.154 5 D CA -0.346 53.339 54.000 -0.526 0.000 0.857 5 D CB 0.889 41.136 40.800 -0.923 0.000 1.117 5 D HN 0.162 nan 8.370 nan 0.000 0.468 6 R N 2.401 122.723 120.500 -0.297 0.000 2.162 6 R HA -0.228 4.112 4.340 0.000 0.000 0.245 6 R C 1.996 178.260 176.300 -0.060 0.000 1.129 6 R CA 1.379 57.419 56.100 -0.100 0.000 0.940 6 R CB -1.072 29.256 30.300 0.046 0.000 0.875 6 R HN 0.622 nan 8.270 nan 0.000 0.437 7 F N 1.207 121.159 119.950 0.002 0.000 2.605 7 F HA -0.037 4.491 4.527 0.000 0.000 0.296 7 F C 0.988 176.490 175.800 -0.497 0.000 1.146 7 F CA 0.558 58.367 58.000 -0.318 0.000 1.478 7 F CB -0.804 38.001 39.000 -0.325 0.000 1.107 7 F HN 0.053 nan 8.300 nan 0.000 0.600 8 E N 0.589 120.566 120.200 -0.372 0.000 2.494 8 E HA 0.086 4.436 4.350 0.000 0.000 0.193 8 E C 1.713 178.285 176.600 -0.047 0.000 1.074 8 E CA -0.015 56.266 56.400 -0.199 0.000 0.867 8 E CB -0.135 29.407 29.700 -0.264 0.000 0.924 8 E HN 0.573 nan 8.360 nan 0.000 0.502 9 L N -0.464 120.806 121.223 0.079 0.000 2.446 9 L HA 0.073 4.413 4.340 0.000 0.000 0.219 9 L C 1.469 178.593 176.870 0.422 0.000 1.116 9 L CA 0.647 55.661 54.840 0.291 0.000 0.844 9 L CB 0.004 42.299 42.059 0.394 0.000 0.970 9 L HN 0.262 nan 8.230 nan 0.000 0.457 10 F N -3.708 116.307 119.950 0.107 0.000 2.912 10 F HA 0.331 4.858 4.527 0.000 0.000 0.357 10 F C 0.422 176.278 175.800 0.092 0.000 1.003 10 F CA -0.677 57.382 58.000 0.098 0.000 1.132 10 F CB 0.338 39.391 39.000 0.089 0.000 1.055 10 F HN -0.346 nan 8.300 nan 0.000 0.572 11 L N 4.053 125.126 121.223 -0.249 0.000 2.260 11 L HA 0.384 4.724 4.340 0.000 0.000 0.289 11 L C -0.171 176.671 176.870 -0.047 0.000 1.057 11 L CA -0.434 54.314 54.840 -0.154 0.000 0.811 11 L CB 1.158 43.078 42.059 -0.231 0.000 1.184 11 L HN 0.139 nan 8.230 nan 0.000 0.429 12 L N 2.738 123.949 121.223 -0.021 0.000 2.473 12 L HA 0.402 4.742 4.340 0.000 0.000 0.268 12 L C 1.098 177.954 176.870 -0.023 0.000 1.215 12 L CA 0.469 55.299 54.840 -0.016 0.000 0.823 12 L CB 0.478 42.528 42.059 -0.015 0.000 1.099 12 L HN 0.673 nan 8.230 nan 0.000 0.483 13 G N -0.160 108.626 108.800 -0.023 0.000 2.795 13 G HA2 0.360 4.320 3.960 0.000 0.000 0.267 13 G HA3 0.360 4.320 3.960 0.000 0.000 0.267 13 G C -0.783 174.102 174.900 -0.026 0.000 1.362 13 G CA -0.695 44.394 45.100 -0.018 0.000 1.048 13 G HN 0.567 nan 8.290 nan 0.000 0.547 14 E N 0.101 120.287 120.200 -0.024 0.000 2.729 14 E HA 0.286 4.636 4.350 0.000 0.000 0.246 14 E C 0.865 177.448 176.600 -0.029 0.000 0.984 14 E CA 1.029 57.413 56.400 -0.026 0.000 0.951 14 E CB -0.028 29.658 29.700 -0.023 0.000 0.914 14 E HN 0.993 nan 8.360 nan 0.000 0.509 15 G N 3.909 112.692 108.800 -0.028 0.000 2.292 15 G HA2 -0.282 3.678 3.960 0.000 0.000 0.221 15 G HA3 -0.282 3.678 3.960 0.000 0.000 0.221 15 G C -0.400 174.480 174.900 -0.034 0.000 0.657 15 G CA 0.532 45.614 45.100 -0.030 0.000 1.036 15 G HN 0.591 nan 8.290 nan 0.000 0.309 16 E N 0.121 120.300 120.200 -0.036 0.000 2.389 16 E HA 0.536 4.886 4.350 0.000 0.000 0.281 16 E C -0.848 175.726 176.600 -0.043 0.000 1.072 16 E CA -0.787 55.589 56.400 -0.041 0.000 0.845 16 E CB 1.581 31.257 29.700 -0.040 0.000 1.239 16 E HN 0.383 nan 8.360 nan 0.000 0.434 17 S N 0.927 116.594 115.700 -0.055 0.000 2.568 17 S HA 0.266 4.736 4.470 0.000 0.000 0.293 17 S C 0.581 175.132 174.600 -0.081 0.000 1.089 17 S CA -0.835 57.327 58.200 -0.063 0.000 0.945 17 S CB 1.731 64.887 63.200 -0.074 0.000 1.077 17 S HN 0.379 nan 8.310 nan 0.000 0.485 18 K N 0.779 121.133 120.400 -0.077 0.000 2.044 18 K HA 0.021 4.341 4.320 0.000 0.000 0.210 18 K C 0.436 176.910 176.600 -0.210 0.000 1.049 18 K CA 1.382 57.614 56.287 -0.091 0.000 0.927 18 K CB -0.285 32.180 32.500 -0.058 0.000 0.713 18 K HN 0.507 nan 8.250 nan 0.000 0.443 19 L N 0.219 121.299 121.223 -0.239 0.000 2.334 19 L HA 0.380 4.721 4.340 0.000 0.000 0.270 19 L C -0.049 176.686 176.870 -0.224 0.000 1.018 19 L CA -0.720 53.911 54.840 -0.348 0.000 0.811 19 L CB 1.680 43.510 42.059 -0.382 0.000 1.271 19 L HN -0.106 nan 8.230 nan 0.000 0.443 20 K N 2.821 123.085 120.400 -0.228 0.000 2.619 20 K HA 0.477 4.797 4.320 0.000 0.000 0.251 20 K C -1.823 174.699 176.600 -0.129 0.000 0.987 20 K CA -0.385 55.820 56.287 -0.137 0.000 0.844 20 K CB 1.709 34.147 32.500 -0.103 0.000 1.237 20 K HN 0.517 nan 8.250 nan 0.000 0.447 21 I N 3.994 124.508 120.570 -0.094 0.000 2.354 21 I HA 0.253 4.423 4.170 0.000 0.000 0.286 21 I C -0.760 175.337 176.117 -0.033 0.000 1.007 21 I CA -0.693 60.568 61.300 -0.065 0.000 1.167 21 I CB 1.505 39.466 38.000 -0.064 0.000 1.320 21 I HN 0.425 nan 8.210 nan 0.000 0.458 22 D N 8.501 128.892 120.400 -0.015 0.000 2.256 22 D HA 0.333 4.973 4.640 0.000 0.000 0.246 22 D C -2.451 173.854 176.300 0.008 0.000 1.042 22 D CA -1.300 52.697 54.000 -0.004 0.000 0.841 22 D CB 2.201 43.002 40.800 0.001 0.000 1.223 22 D HN 0.225 nan 8.370 nan 0.000 0.470 23 P HA 0.048 nan 4.420 nan 0.000 0.281 23 P C -0.152 177.158 177.300 0.017 0.000 1.286 23 P CA -0.325 62.782 63.100 0.012 0.000 0.772 23 P CB 1.045 32.749 31.700 0.006 0.000 0.862 24 D N 3.078 123.494 120.400 0.026 0.000 2.443 24 D HA 0.005 4.645 4.640 0.000 0.000 0.239 24 D C 0.547 176.856 176.300 0.014 0.000 1.136 24 D CA 0.458 54.473 54.000 0.026 0.000 0.879 24 D CB 0.954 41.778 40.800 0.038 0.000 1.195 24 D HN 0.281 nan 8.370 nan 0.000 0.443 25 T N 2.223 116.782 114.554 0.008 0.000 3.000 25 T HA 0.023 4.373 4.350 0.000 0.000 0.248 25 T C 1.690 176.388 174.700 -0.004 0.000 1.034 25 T CA -0.273 61.828 62.100 0.002 0.000 1.060 25 T CB 0.387 69.256 68.868 0.002 0.000 0.983 25 T HN 0.308 nan 8.240 nan 0.000 0.482 26 K N 2.105 122.500 120.400 -0.008 0.000 2.113 26 K HA 0.108 4.428 4.320 0.000 0.000 0.208 26 K C 1.002 177.587 176.600 -0.025 0.000 1.047 26 K CA 0.986 57.262 56.287 -0.020 0.000 0.928 26 K CB -0.315 32.167 32.500 -0.030 0.000 0.716 26 K HN 0.542 nan 8.250 nan 0.000 0.446 27 A N 0.997 123.804 122.820 -0.022 0.000 2.566 27 A HA 0.521 4.841 4.320 0.000 0.000 0.292 27 A C -2.697 174.884 177.584 -0.005 0.000 1.112 27 A CA -1.352 50.672 52.037 -0.021 0.000 0.707 27 A CB 1.554 20.529 19.000 -0.042 0.000 1.302 27 A HN -0.120 nan 8.150 nan 0.000 0.409 28 P HA 0.123 nan 4.420 nan 0.000 0.275 28 P C -0.377 176.932 177.300 0.015 0.000 1.228 28 P CA -0.044 63.061 63.100 0.008 0.000 0.786 28 P CB 0.552 32.257 31.700 0.009 0.000 0.927 29 N N 0.758 119.468 118.700 0.016 0.000 2.527 29 N HA -0.171 4.569 4.740 0.000 0.000 0.293 29 N C -1.270 174.255 175.510 0.024 0.000 1.283 29 N CA 1.243 54.303 53.050 0.017 0.000 0.702 29 N CB -1.106 37.393 38.487 0.020 0.000 0.937 29 N HN 0.766 nan 8.380 nan 0.000 0.536 30 A N 1.189 124.026 122.820 0.027 0.000 2.597 30 A HA 0.737 5.057 4.320 0.000 0.000 0.292 30 A C -1.076 176.537 177.584 0.049 0.000 1.057 30 A CA -0.272 51.797 52.037 0.054 0.000 0.674 30 A CB 1.811 20.852 19.000 0.068 0.000 1.278 30 A HN 0.345 nan 8.150 nan 0.000 0.416 31 V N -0.336 119.620 119.914 0.070 0.000 3.181 31 V HA 0.726 4.846 4.120 0.000 0.000 0.308 31 V C -0.974 175.174 176.094 0.091 0.000 1.214 31 V CA -0.647 61.689 62.300 0.059 0.000 1.053 31 V CB 2.305 34.148 31.823 0.034 0.000 1.069 31 V HN 1.018 nan 8.190 nan 0.000 0.441 32 V N 3.019 122.978 119.914 0.075 0.000 2.447 32 V HA 0.533 4.653 4.120 0.000 0.000 0.292 32 V C -0.651 175.485 176.094 0.070 0.000 1.021 32 V CA -0.235 62.123 62.300 0.096 0.000 0.850 32 V CB 1.481 33.353 31.823 0.082 0.000 1.005 32 V HN 0.635 nan 8.190 nan 0.000 0.426 33 I N 3.391 124.029 120.570 0.113 0.000 2.339 33 I HA 0.351 4.521 4.170 0.000 0.000 0.290 33 I C 0.387 176.532 176.117 0.047 0.000 0.994 33 I CA -0.143 61.176 61.300 0.032 0.000 1.191 33 I CB 1.875 39.892 38.000 0.029 0.000 1.343 33 I HN 0.450 nan 8.210 nan 0.000 0.458 34 T N 6.683 121.181 114.554 -0.093 0.000 2.743 34 T HA 0.392 4.742 4.350 0.000 0.000 0.293 34 T C -0.456 174.084 174.700 -0.267 0.000 0.945 34 T CA -0.019 62.030 62.100 -0.085 0.000 1.030 34 T CB -0.029 68.802 68.868 -0.062 0.000 0.912 34 T HN 0.109 nan 8.240 nan 0.000 0.483 35 F N 3.422 123.108 119.950 -0.441 0.000 2.361 35 F HA 0.338 4.865 4.527 0.000 0.000 0.364 35 F C 0.960 176.555 175.800 -0.341 0.000 1.120 35 F CA -1.021 56.667 58.000 -0.519 0.000 1.102 35 F CB 0.826 39.123 39.000 -1.171 0.000 1.183 35 F HN 0.346 nan 8.300 nan 0.000 0.476 36 E N 3.323 123.484 120.200 -0.066 0.000 2.313 36 E HA 0.177 4.527 4.350 0.000 0.000 0.272 36 E C 0.041 176.671 176.600 0.050 0.000 1.038 36 E CA -0.477 55.917 56.400 -0.011 0.000 0.863 36 E CB 0.769 30.452 29.700 -0.029 0.000 1.060 36 E HN 0.265 nan 8.360 nan 0.000 0.402 37 K N 1.756 122.203 120.400 0.079 0.000 3.730 37 K HA -0.199 4.121 4.320 0.000 0.000 0.276 37 K C -0.221 176.487 176.600 0.180 0.000 0.904 37 K CA 0.914 57.280 56.287 0.132 0.000 0.741 37 K CB -1.014 31.556 32.500 0.117 0.000 1.542 37 K HN 0.462 nan 8.250 nan 0.000 0.446 38 E N 0.157 120.481 120.200 0.206 0.000 2.449 38 E HA 0.504 4.854 4.350 0.000 0.000 0.278 38 E C -0.488 176.338 176.600 0.376 0.000 1.059 38 E CA -0.401 56.174 56.400 0.292 0.000 0.854 38 E CB 1.925 31.818 29.700 0.322 0.000 1.465 38 E HN 0.354 nan 8.360 nan 0.000 0.462 39 D N -1.574 119.084 120.400 0.430 0.000 2.809 39 D HA 0.077 4.717 4.640 0.000 0.000 0.336 39 D C 0.811 177.132 176.300 0.035 0.000 1.367 39 D CA -0.373 53.781 54.000 0.258 0.000 0.815 39 D CB 0.004 40.910 40.800 0.177 0.000 1.381 39 D HN 0.383 nan 8.370 nan 0.000 0.471 40 H N 0.250 119.341 119.070 0.035 0.000 2.286 40 H HA -0.211 4.345 4.556 0.000 0.000 0.284 40 H C 1.641 176.895 175.328 -0.124 0.000 1.116 40 H CA 3.019 59.059 56.048 -0.014 0.000 1.175 40 H CB -1.044 28.733 29.762 0.026 0.000 1.347 40 H HN 0.534 nan 8.280 nan 0.000 0.475 41 T N 1.109 115.711 114.554 0.080 0.000 2.567 41 T HA -0.237 4.113 4.350 0.000 0.000 0.261 41 T C 2.288 176.953 174.700 -0.058 0.000 1.123 41 T CA 2.044 64.149 62.100 0.008 0.000 1.166 41 T CB -0.633 68.256 68.868 0.035 0.000 0.860 41 T HN 0.206 nan 8.240 nan 0.000 0.436 42 L N -0.031 121.168 121.223 -0.041 0.000 2.375 42 L HA 0.295 4.635 4.340 0.000 0.000 0.215 42 L C 2.229 178.922 176.870 -0.295 0.000 1.108 42 L CA 0.806 55.608 54.840 -0.063 0.000 0.830 42 L CB -0.566 41.555 42.059 0.105 0.000 0.959 42 L HN 0.316 nan 8.230 nan 0.000 0.457 43 G N -0.194 108.231 108.800 -0.625 0.000 2.679 43 G HA2 -0.350 3.610 3.960 0.000 0.000 0.214 43 G HA3 -0.350 3.610 3.960 0.000 0.000 0.214 43 G C 1.223 175.394 174.900 -1.214 0.000 1.315 43 G CA 0.763 45.032 45.100 -1.384 0.000 0.836 43 G HN 0.413 nan 8.290 nan 0.000 0.580 44 N N 0.016 117.945 118.700 -1.286 0.000 2.144 44 N HA -0.169 4.571 4.740 0.000 0.000 0.195 44 N C 2.067 177.258 175.510 -0.531 0.000 1.006 44 N CA 1.498 53.988 53.050 -0.934 0.000 0.880 44 N CB -0.367 37.871 38.487 -0.416 0.000 1.018 44 N HN 0.239 nan 8.380 nan 0.000 0.443 45 L N 0.658 121.647 121.223 -0.389 0.000 1.976 45 L HA 0.048 4.388 4.340 0.000 0.000 0.209 45 L C 1.890 178.631 176.870 -0.216 0.000 1.071 45 L CA 1.528 56.226 54.840 -0.238 0.000 0.746 45 L CB -0.642 41.318 42.059 -0.164 0.000 0.890 45 L HN 0.277 nan 8.230 nan 0.000 0.432 46 I N -0.900 119.530 120.570 -0.234 0.000 2.916 46 I HA -0.173 3.997 4.170 0.000 0.000 0.267 46 I C 2.402 178.408 176.117 -0.186 0.000 1.263 46 I CA 0.274 61.482 61.300 -0.152 0.000 1.471 46 I CB -0.495 37.440 38.000 -0.107 0.000 1.089 46 I HN 0.281 nan 8.210 nan 0.000 0.468 47 R N 1.601 121.914 120.500 -0.313 0.000 2.052 47 R HA 0.073 4.413 4.340 0.000 0.000 0.224 47 R C 2.321 178.495 176.300 -0.210 0.000 1.149 47 R CA 1.627 57.543 56.100 -0.307 0.000 0.962 47 R CB -0.628 29.362 30.300 -0.517 0.000 0.856 47 R HN 0.286 nan 8.270 nan 0.000 0.433 48 A N 1.677 124.375 122.820 -0.204 0.000 1.845 48 A HA -0.150 4.170 4.320 0.000 0.000 0.215 48 A C 2.038 179.564 177.584 -0.097 0.000 1.195 48 A CA 1.519 53.475 52.037 -0.135 0.000 0.616 48 A CB -0.611 18.316 19.000 -0.123 0.000 0.832 48 A HN 0.316 nan 8.150 nan 0.000 0.443 49 E N -0.207 119.939 120.200 -0.090 0.000 2.086 49 E HA -0.207 4.143 4.350 0.000 0.000 0.200 49 E C 1.922 178.497 176.600 -0.042 0.000 1.012 49 E CA 1.094 57.462 56.400 -0.055 0.000 0.812 49 E CB -0.512 29.160 29.700 -0.046 0.000 0.743 49 E HN 0.622 nan 8.360 nan 0.000 0.453 50 L N 0.338 121.527 121.223 -0.056 0.000 2.450 50 L HA -0.160 4.181 4.340 0.000 0.000 0.224 50 L C 1.968 178.811 176.870 -0.045 0.000 1.149 50 L CA 0.217 55.032 54.840 -0.042 0.000 0.816 50 L CB 0.038 42.062 42.059 -0.058 0.000 0.932 50 L HN 0.093 nan 8.230 nan 0.000 0.449 51 L N -0.796 120.393 121.223 -0.057 0.000 2.592 51 L HA 0.068 4.408 4.340 0.000 0.000 0.227 51 L C 1.692 178.551 176.870 -0.019 0.000 1.127 51 L CA 0.747 55.558 54.840 -0.049 0.000 0.884 51 L CB -0.463 41.556 42.059 -0.068 0.000 1.065 51 L HN 0.180 nan 8.230 nan 0.000 0.457 52 N N -0.741 117.952 118.700 -0.010 0.000 2.336 52 N HA -0.074 4.666 4.740 0.000 0.000 0.177 52 N C 0.353 175.876 175.510 0.021 0.000 1.018 52 N CA 0.351 53.403 53.050 0.003 0.000 0.878 52 N CB -0.198 38.289 38.487 -0.000 0.000 0.997 52 N HN 0.245 nan 8.380 nan 0.000 0.433 53 D N 2.131 122.552 120.400 0.035 0.000 2.455 53 D HA -0.085 4.555 4.640 0.000 0.000 0.265 53 D C 0.637 176.982 176.300 0.075 0.000 1.284 53 D CA 0.114 54.157 54.000 0.072 0.000 0.944 53 D CB 0.444 41.310 40.800 0.110 0.000 1.121 53 D HN -0.016 nan 8.370 nan 0.000 0.525 54 R N 3.314 123.852 120.500 0.064 0.000 2.339 54 R HA -0.029 4.311 4.340 0.000 0.000 0.199 54 R C 1.159 177.511 176.300 0.087 0.000 1.018 54 R CA 0.236 56.371 56.100 0.059 0.000 1.036 54 R CB 0.190 30.513 30.300 0.038 0.000 0.899 54 R HN 0.405 nan 8.270 nan 0.000 0.473 55 K N 0.234 120.720 120.400 0.143 0.000 2.367 55 K HA 0.148 4.469 4.320 0.000 0.000 0.194 55 K C 0.157 176.893 176.600 0.228 0.000 1.027 55 K CA 0.096 56.524 56.287 0.235 0.000 1.075 55 K CB 0.828 33.559 32.500 0.386 0.000 0.845 55 K HN -0.113 nan 8.250 nan 0.000 0.529 56 V N 2.974 122.972 119.914 0.140 0.000 2.353 56 V HA 0.102 4.222 4.120 0.000 0.000 0.264 56 V C 1.464 177.600 176.094 0.070 0.000 1.049 56 V CA -0.005 62.335 62.300 0.066 0.000 0.896 56 V CB 0.845 32.683 31.823 0.024 0.000 1.025 56 V HN 0.150 nan 8.190 nan 0.000 0.475 57 L N 4.941 126.218 121.223 0.090 0.000 2.156 57 L HA 0.155 4.495 4.340 0.000 0.000 0.208 57 L C 0.418 177.411 176.870 0.205 0.000 1.095 57 L CA 1.359 56.274 54.840 0.124 0.000 0.770 57 L CB -0.017 42.113 42.059 0.118 0.000 0.914 57 L HN 0.554 nan 8.230 nan 0.000 0.439 58 F N -0.516 119.443 119.950 0.016 0.000 2.641 58 F HA 0.674 5.201 4.527 0.000 0.000 0.308 58 F C -1.414 174.400 175.800 0.023 0.000 1.105 58 F CA -0.882 57.130 58.000 0.020 0.000 0.964 58 F CB 1.520 40.532 39.000 0.020 0.000 1.294 58 F HN -0.290 nan 8.300 nan 0.000 0.442 59 A N 3.281 125.283 122.820 -1.364 0.000 2.560 59 A HA 0.883 5.203 4.320 0.000 0.000 0.300 59 A C -1.934 175.120 177.584 -0.884 0.000 1.062 59 A CA 0.068 51.542 52.037 -0.939 0.000 0.767 59 A CB 0.621 19.397 19.000 -0.374 0.000 1.288 59 A HN 2.129 nan 8.150 nan 0.000 0.396 60 A N 1.095 123.584 122.820 -0.551 0.000 2.586 60 A HA 0.956 5.276 4.320 0.000 0.000 0.290 60 A C -1.195 176.460 177.584 0.119 0.000 1.086 60 A CA 0.005 51.957 52.037 -0.142 0.000 0.665 60 A CB 0.775 19.767 19.000 -0.013 0.000 1.279 60 A HN 2.328 nan 8.150 nan 0.000 0.423 61 Y N -0.333 119.937 120.300 -0.050 0.000 2.625 61 Y HA 0.828 5.378 4.550 0.000 0.000 0.338 61 Y C -1.005 174.898 175.900 0.004 0.000 1.123 61 Y CA -0.968 57.132 58.100 0.000 0.000 1.046 61 Y CB 1.731 40.123 38.460 -0.112 0.000 1.299 61 Y HN 0.935 nan 8.280 nan 0.000 0.464 62 K N 1.249 121.359 120.400 -0.483 0.000 2.557 62 K HA 0.587 4.907 4.320 0.000 0.000 0.261 62 K C -1.797 174.604 176.600 -0.331 0.000 0.932 62 K CA -1.032 54.947 56.287 -0.514 0.000 0.829 62 K CB 2.573 34.967 32.500 -0.176 0.000 1.358 62 K HN 0.810 nan 8.250 nan 0.000 0.430 63 V N 0.386 120.082 119.914 -0.363 0.000 2.408 63 V HA 0.218 4.338 4.120 0.000 0.000 0.267 63 V C 1.035 177.088 176.094 -0.069 0.000 1.047 63 V CA -0.369 61.829 62.300 -0.171 0.000 0.937 63 V CB 1.131 32.819 31.823 -0.225 0.000 0.999 63 V HN 0.891 nan 8.190 nan 0.000 0.472 64 E N 2.558 122.767 120.200 0.015 0.000 2.058 64 E HA -0.131 4.219 4.350 0.000 0.000 0.194 64 E C 0.414 177.034 176.600 0.033 0.000 0.997 64 E CA 2.035 58.455 56.400 0.034 0.000 0.801 64 E CB 0.015 29.767 29.700 0.086 0.000 0.746 64 E HN 1.036 nan 8.360 nan 0.000 0.450 65 H N -1.707 117.299 119.070 -0.107 0.000 3.137 65 H HA 0.083 4.639 4.556 0.000 0.000 0.336 65 H C -2.138 173.119 175.328 -0.118 0.000 1.055 65 H CA -0.982 54.943 56.048 -0.205 0.000 1.349 65 H CB 1.872 31.378 29.762 -0.426 0.000 1.939 65 H HN -0.223 nan 8.280 nan 0.000 0.487 66 P HA -0.252 nan 4.420 nan 0.000 0.218 66 P C 1.181 178.689 177.300 0.347 0.000 1.147 66 P CA 1.467 64.597 63.100 0.051 0.000 0.827 66 P CB 0.000 31.678 31.700 -0.037 0.000 0.778 67 F N -1.215 118.863 119.950 0.212 0.000 2.234 67 F HA -0.005 4.522 4.527 0.000 0.000 0.299 67 F C 1.465 177.538 175.800 0.456 0.000 1.087 67 F CA 0.088 58.207 58.000 0.198 0.000 1.340 67 F CB -0.141 38.797 39.000 -0.105 0.000 1.031 67 F HN -0.200 nan 8.300 nan 0.000 0.500 68 F N -0.137 120.021 119.950 0.346 0.000 2.458 68 F HA 0.538 5.065 4.527 0.000 0.000 0.336 68 F C 0.200 176.090 175.800 0.151 0.000 1.114 68 F CA -1.608 56.504 58.000 0.186 0.000 0.987 68 F CB 1.137 40.222 39.000 0.142 0.000 1.130 68 F HN -0.372 nan 8.300 nan 0.000 0.458 69 A N 5.250 128.253 122.820 0.305 0.000 2.437 69 A HA 0.656 4.976 4.320 0.000 0.000 0.303 69 A C -0.209 177.497 177.584 0.203 0.000 1.324 69 A CA -0.291 51.884 52.037 0.231 0.000 0.983 69 A CB -0.299 18.823 19.000 0.204 0.000 1.142 69 A HN 0.957 nan 8.150 nan 0.000 0.541 70 R N 0.978 121.605 120.500 0.211 0.000 3.197 70 R HA 0.576 4.916 4.340 0.000 0.000 0.261 70 R C -1.279 175.134 176.300 0.189 0.000 1.015 70 R CA -0.799 55.387 56.100 0.144 0.000 0.949 70 R CB 0.303 30.677 30.300 0.123 0.000 1.256 70 R HN 0.966 nan 8.270 nan 0.000 0.514 71 F N -0.963 119.053 119.950 0.110 0.000 2.631 71 F HA 0.681 5.208 4.527 0.000 0.000 0.308 71 F C -1.314 174.572 175.800 0.143 0.000 1.097 71 F CA -1.231 56.786 58.000 0.028 0.000 0.952 71 F CB 2.113 41.054 39.000 -0.099 0.000 1.307 71 F HN 0.432 nan 8.300 nan 0.000 0.450 72 K N 2.324 122.897 120.400 0.289 0.000 2.185 72 K HA 0.640 4.960 4.320 0.000 0.000 0.269 72 K C -1.715 175.121 176.600 0.394 0.000 0.987 72 K CA -0.957 55.488 56.287 0.262 0.000 0.865 72 K CB 2.124 34.717 32.500 0.156 0.000 1.090 72 K HN 0.702 nan 8.250 nan 0.000 0.450 73 L N 3.241 124.723 121.223 0.431 0.000 2.333 73 L HA 0.421 4.761 4.340 0.000 0.000 0.280 73 L C -0.901 176.130 176.870 0.268 0.000 1.004 73 L CA -0.309 54.773 54.840 0.403 0.000 0.820 73 L CB 1.406 43.777 42.059 0.520 0.000 1.247 73 L HN 0.529 nan 8.230 nan 0.000 0.416 74 R N 5.596 126.219 120.500 0.206 0.000 2.343 74 R HA 0.692 5.032 4.340 0.000 0.000 0.320 74 R C -1.511 174.866 176.300 0.129 0.000 0.956 74 R CA -0.491 55.739 56.100 0.217 0.000 0.836 74 R CB 0.855 31.378 30.300 0.372 0.000 1.151 74 R HN 0.750 nan 8.270 nan 0.000 0.450 75 I N 3.449 124.100 120.570 0.135 0.000 2.436 75 I HA 0.281 4.451 4.170 0.000 0.000 0.289 75 I C -0.536 175.650 176.117 0.116 0.000 1.010 75 I CA -0.629 60.713 61.300 0.070 0.000 1.098 75 I CB 2.079 40.090 38.000 0.019 0.000 1.266 75 I HN 0.485 nan 8.210 nan 0.000 0.434 76 Q N 5.525 125.417 119.800 0.153 0.000 2.330 76 Q HA 0.620 4.960 4.340 0.000 0.000 0.269 76 Q C -1.056 174.981 176.000 0.062 0.000 1.022 76 Q CA -0.521 55.363 55.803 0.134 0.000 0.796 76 Q CB 2.381 31.254 28.738 0.225 0.000 1.271 76 Q HN 0.838 nan 8.270 nan 0.000 0.450 77 T N -0.612 113.942 114.554 0.000 0.000 2.773 77 T HA 0.513 4.863 4.350 0.000 0.000 0.278 77 T C -0.153 174.579 174.700 0.053 0.000 1.011 77 T CA -0.696 61.393 62.100 -0.019 0.000 1.014 77 T CB 1.227 69.942 68.868 -0.254 0.000 1.293 77 T HN 0.443 nan 8.240 nan 0.000 0.554 78 T N 1.691 116.325 114.554 0.133 0.000 2.901 78 T HA 0.245 4.595 4.350 0.000 0.000 0.301 78 T C 0.323 175.107 174.700 0.140 0.000 1.012 78 T CA -0.428 61.759 62.100 0.144 0.000 1.135 78 T CB 0.451 69.428 68.868 0.181 0.000 0.936 78 T HN 0.753 nan 8.240 nan 0.000 0.539 79 E N 1.256 121.512 120.200 0.093 0.000 2.481 79 E HA 0.200 4.550 4.350 0.000 0.000 0.263 79 E C 1.271 177.932 176.600 0.100 0.000 0.992 79 E CA 0.847 57.295 56.400 0.079 0.000 0.938 79 E CB -0.187 29.546 29.700 0.054 0.000 0.933 79 E HN 0.971 nan 8.360 nan 0.000 0.453 80 G N 3.614 112.472 108.800 0.097 0.000 2.143 80 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 80 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 80 G C -0.455 174.549 174.900 0.172 0.000 0.981 80 G CA 0.439 45.599 45.100 0.101 0.000 0.665 80 G HN 0.639 nan 8.290 nan 0.000 0.528 81 Y N 0.897 121.209 120.300 0.020 0.000 2.373 81 Y HA 0.458 5.008 4.550 0.000 0.000 0.327 81 Y C -0.614 175.300 175.900 0.024 0.000 1.036 81 Y CA -1.294 56.818 58.100 0.021 0.000 1.265 81 Y CB 1.183 39.656 38.460 0.023 0.000 1.108 81 Y HN 0.117 nan 8.280 nan 0.000 0.471 82 D N 8.787 129.290 120.400 0.170 0.000 2.401 82 D HA 0.033 4.673 4.640 0.000 0.000 0.254 82 D C -1.589 174.580 176.300 -0.219 0.000 1.192 82 D CA -1.476 52.515 54.000 -0.015 0.000 0.885 82 D CB 1.902 42.727 40.800 0.042 0.000 1.147 82 D HN 0.384 nan 8.370 nan 0.000 0.478 83 P HA -0.176 nan 4.420 nan 0.000 0.218 83 P C 1.010 178.223 177.300 -0.145 0.000 1.148 83 P CA 1.098 64.022 63.100 -0.293 0.000 0.822 83 P CB 0.414 32.017 31.700 -0.161 0.000 0.784 84 K N -0.121 120.238 120.400 -0.068 0.000 2.089 84 K HA -0.180 4.140 4.320 0.000 0.000 0.210 84 K C 1.974 178.577 176.600 0.005 0.000 1.048 84 K CA 1.720 57.995 56.287 -0.019 0.000 0.926 84 K CB -0.535 31.960 32.500 -0.008 0.000 0.714 84 K HN 0.193 nan 8.250 nan 0.000 0.448 85 D N 0.462 120.875 120.400 0.023 0.000 2.097 85 D HA -0.143 4.497 4.640 0.000 0.000 0.195 85 D C 1.944 178.314 176.300 0.117 0.000 0.989 85 D CA 1.382 55.445 54.000 0.104 0.000 0.827 85 D CB -0.079 40.858 40.800 0.227 0.000 0.966 85 D HN 0.231 nan 8.370 nan 0.000 0.456 86 A N 1.032 123.872 122.820 0.033 0.000 1.940 86 A HA -0.175 4.145 4.320 0.000 0.000 0.219 86 A C 2.159 179.771 177.584 0.047 0.000 1.176 86 A CA 0.974 53.042 52.037 0.053 0.000 0.631 86 A CB -0.632 18.267 19.000 -0.168 0.000 0.814 86 A HN 0.215 nan 8.150 nan 0.000 0.446 87 L N -0.097 121.141 121.223 0.025 0.000 1.976 87 L HA -0.155 4.185 4.340 0.000 0.000 0.209 87 L C 2.229 179.140 176.870 0.068 0.000 1.071 87 L CA 2.319 57.194 54.840 0.057 0.000 0.746 87 L CB -0.751 41.352 42.059 0.072 0.000 0.890 87 L HN 0.361 nan 8.230 nan 0.000 0.432 88 K N -0.299 120.138 120.400 0.062 0.000 2.001 88 K HA -0.261 4.059 4.320 0.000 0.000 0.223 88 K C 1.957 178.593 176.600 0.061 0.000 1.055 88 K CA 2.045 58.368 56.287 0.060 0.000 0.965 88 K CB -0.598 31.936 32.500 0.057 0.000 0.730 88 K HN 0.465 nan 8.250 nan 0.000 0.449 89 N N 0.633 119.376 118.700 0.071 0.000 2.027 89 N HA -0.235 4.505 4.740 0.000 0.000 0.200 89 N C 1.861 177.402 175.510 0.051 0.000 1.042 89 N CA 1.795 54.885 53.050 0.066 0.000 0.871 89 N CB -0.523 38.018 38.487 0.091 0.000 1.063 89 N HN 0.291 nan 8.380 nan 0.000 0.438 90 A N 0.609 123.460 122.820 0.052 0.000 2.084 90 A HA -0.155 4.165 4.320 0.000 0.000 0.221 90 A C 2.631 180.231 177.584 0.027 0.000 1.161 90 A CA 1.327 53.383 52.037 0.032 0.000 0.653 90 A CB -0.734 18.280 19.000 0.023 0.000 0.802 90 A HN 0.503 nan 8.150 nan 0.000 0.457 91 C N -1.020 118.305 119.300 0.041 0.000 2.522 91 C HA 0.006 4.466 4.460 0.000 0.000 0.280 91 C C 2.618 177.628 174.990 0.033 0.000 1.303 91 C CA 0.676 59.720 59.018 0.043 0.000 1.709 91 C CB -1.261 26.517 27.740 0.064 0.000 2.071 91 C HN 0.651 nan 8.230 nan 0.000 0.492 92 N N 1.147 119.868 118.700 0.034 0.000 2.069 92 N HA -0.145 4.595 4.740 0.000 0.000 0.191 92 N C 1.984 177.506 175.510 0.020 0.000 1.031 92 N CA 1.727 54.793 53.050 0.027 0.000 0.852 92 N CB -0.650 37.855 38.487 0.029 0.000 1.018 92 N HN 0.474 nan 8.380 nan 0.000 0.423 93 S N 0.998 116.711 115.700 0.020 0.000 2.380 93 S HA -0.099 4.372 4.470 0.000 0.000 0.229 93 S C 2.052 176.656 174.600 0.006 0.000 1.043 93 S CA 0.915 59.123 58.200 0.014 0.000 1.038 93 S CB -0.261 62.948 63.200 0.014 0.000 0.872 93 S HN 0.262 nan 8.310 nan 0.000 0.456 94 I N 0.837 121.409 120.570 0.004 0.000 2.315 94 I HA -0.151 4.019 4.170 0.000 0.000 0.248 94 I C 2.210 178.326 176.117 -0.002 0.000 1.117 94 I CA 1.131 62.428 61.300 -0.004 0.000 1.404 94 I CB -0.392 37.603 38.000 -0.009 0.000 1.071 94 I HN 0.364 nan 8.210 nan 0.000 0.419 95 I N 0.857 121.430 120.570 0.006 0.000 2.133 95 I HA -0.298 3.872 4.170 0.000 0.000 0.238 95 I C 2.295 178.415 176.117 0.005 0.000 1.074 95 I CA 1.324 62.628 61.300 0.006 0.000 1.342 95 I CB -0.677 37.331 38.000 0.012 0.000 1.053 95 I HN 0.294 nan 8.210 nan 0.000 0.404 96 N N 1.579 120.284 118.700 0.008 0.000 2.069 96 N HA -0.243 4.497 4.740 0.000 0.000 0.196 96 N C 1.687 177.201 175.510 0.007 0.000 1.024 96 N CA 1.602 54.657 53.050 0.009 0.000 0.869 96 N CB -0.498 37.995 38.487 0.010 0.000 1.035 96 N HN 0.422 nan 8.380 nan 0.000 0.434 97 K N 0.676 121.078 120.400 0.004 0.000 2.063 97 K HA -0.074 4.246 4.320 0.000 0.000 0.208 97 K C 2.269 178.869 176.600 0.001 0.000 1.048 97 K CA 0.846 57.133 56.287 0.002 0.000 0.928 97 K CB -0.264 32.233 32.500 -0.005 0.000 0.713 97 K HN 0.171 nan 8.250 nan 0.000 0.442 98 L N 0.114 121.334 121.223 -0.005 0.000 1.988 98 L HA -0.124 4.217 4.340 0.000 0.000 0.207 98 L C 2.664 179.534 176.870 -0.001 0.000 1.071 98 L CA 1.503 56.337 54.840 -0.010 0.000 0.744 98 L CB -1.078 40.971 42.059 -0.016 0.000 0.893 98 L HN 0.351 nan 8.230 nan 0.000 0.433 99 G N -0.357 108.446 108.800 0.004 0.000 2.505 99 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 99 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 99 G C 1.702 176.615 174.900 0.021 0.000 1.145 99 G CA 1.103 46.210 45.100 0.011 0.000 0.761 99 G HN 0.501 nan 8.290 nan 0.000 0.571 100 A N 0.578 123.410 122.820 0.020 0.000 1.835 100 A HA 0.070 4.390 4.320 0.000 0.000 0.215 100 A C 2.417 180.026 177.584 0.042 0.000 1.199 100 A CA 1.494 53.548 52.037 0.028 0.000 0.615 100 A CB -0.733 18.280 19.000 0.023 0.000 0.838 100 A HN 0.408 nan 8.150 nan 0.000 0.444 101 L N -0.311 120.933 121.223 0.035 0.000 2.129 101 L HA -0.257 4.083 4.340 0.000 0.000 0.212 101 L C 2.588 179.505 176.870 0.079 0.000 1.087 101 L CA 2.320 57.190 54.840 0.050 0.000 0.757 101 L CB -0.250 41.818 42.059 0.014 0.000 0.896 101 L HN 0.589 nan 8.230 nan 0.000 0.434 102 K N -1.008 119.421 120.400 0.049 0.000 1.985 102 K HA -0.182 4.138 4.320 0.000 0.000 0.210 102 K C 1.872 178.552 176.600 0.133 0.000 1.047 102 K CA 2.028 58.354 56.287 0.064 0.000 0.932 102 K CB -0.277 32.237 32.500 0.024 0.000 0.716 102 K HN 0.265 nan 8.250 nan 0.000 0.439 103 T N 1.648 116.255 114.554 0.089 0.000 2.529 103 T HA -0.163 4.187 4.350 0.000 0.000 0.261 103 T C 1.572 176.333 174.700 0.102 0.000 1.110 103 T CA 2.085 64.234 62.100 0.082 0.000 1.192 103 T CB -0.647 68.253 68.868 0.053 0.000 0.864 103 T HN 0.357 nan 8.240 nan 0.000 0.407 104 N N 0.552 119.309 118.700 0.095 0.000 2.322 104 N HA -0.087 4.653 4.740 0.000 0.000 0.189 104 N C 1.284 176.873 175.510 0.131 0.000 1.012 104 N CA 0.749 53.854 53.050 0.092 0.000 0.880 104 N CB -0.427 38.108 38.487 0.080 0.000 0.967 104 N HN 0.422 nan 8.380 nan 0.000 0.439 105 F N 1.427 121.396 119.950 0.032 0.000 2.074 105 F HA 0.021 4.548 4.527 0.000 0.000 0.290 105 F C 2.010 177.862 175.800 0.087 0.000 1.118 105 F CA 1.117 59.145 58.000 0.046 0.000 1.199 105 F CB -0.444 38.562 39.000 0.010 0.000 1.012 105 F HN -0.031 nan 8.300 nan 0.000 0.472 106 E N -0.139 120.110 120.200 0.083 0.000 2.086 106 E HA -0.270 4.081 4.350 0.000 0.000 0.200 106 E C 2.110 178.712 176.600 0.004 0.000 1.012 106 E CA 2.171 58.576 56.400 0.009 0.000 0.812 106 E CB -0.642 29.117 29.700 0.098 0.000 0.743 106 E HN 0.406 nan 8.360 nan 0.000 0.453 107 T N 1.081 115.643 114.554 0.012 0.000 2.565 107 T HA -0.236 4.114 4.350 0.000 0.000 0.265 107 T C 1.661 176.345 174.700 -0.027 0.000 1.082 107 T CA 1.629 63.733 62.100 0.006 0.000 1.173 107 T CB -0.290 68.586 68.868 0.012 0.000 0.864 107 T HN 0.192 nan 8.240 nan 0.000 0.425 108 E N -0.006 120.154 120.200 -0.066 0.000 2.070 108 E HA -0.169 4.181 4.350 0.000 0.000 0.197 108 E C 1.832 178.366 176.600 -0.110 0.000 1.004 108 E CA 0.980 57.324 56.400 -0.093 0.000 0.805 108 E CB -0.427 29.204 29.700 -0.114 0.000 0.744 108 E HN 0.661 nan 8.360 nan 0.000 0.451 109 W N 2.486 123.554 121.300 -0.386 0.000 2.103 109 W HA -0.213 4.447 4.660 0.000 0.000 0.315 109 W C 0.465 176.882 176.519 -0.170 0.000 1.170 109 W CA 1.419 58.564 57.345 -0.333 0.000 1.085 109 W CB -0.553 28.669 29.460 -0.398 0.000 1.149 109 W HN 0.012 nan 8.180 nan 0.000 0.476 110 N N 2.409 121.096 118.700 -0.022 0.000 2.449 110 N HA -0.160 4.580 4.740 0.000 0.000 0.269 110 N C -0.595 174.808 175.510 -0.180 0.000 1.207 110 N CA 1.706 54.701 53.050 -0.091 0.000 1.089 110 N CB -1.719 36.784 38.487 0.027 0.000 1.292 110 N HN 0.400 nan 8.380 nan 0.000 0.533 111 L N -1.651 119.385 121.223 -0.311 0.000 3.436 111 L HA 0.167 4.508 4.340 0.000 0.000 0.214 111 L C -0.734 175.984 176.870 -0.253 0.000 1.065 111 L CA -0.707 53.997 54.840 -0.226 0.000 1.280 111 L CB -0.357 41.610 42.059 -0.153 0.000 1.519 111 L HN 0.280 nan 8.230 nan 0.000 0.702 112 Q N 0.000 119.643 119.800 -0.261 0.000 2.315 112 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 112 Q CA 0.000 55.669 55.803 -0.223 0.000 1.022 112 Q CB 0.000 28.588 28.738 -0.249 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481