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 1v13_1_A DATA FIRST_RESID 8 DATA SEQUENCE PGKATGKGKP XXXKWLDDAG KDSGAPIPDR IADKLRDKEF KSFDDFRKAV DATA SEQUENCE WEEVSKDPXX SKXLNPSNKS SVSKGYSPFT PKNQQVGGRK VYELHADKPI DATA SEQUENCE SQGGEVYDMD NIRVTTPKRH IDIHRG 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.367 177.300 0.111 0.000 1.155 8 P CA 0.000 63.170 63.100 0.116 0.000 0.800 8 P CB 0.000 31.749 31.700 0.081 0.000 0.726 9 G N 0.960 109.877 108.800 0.194 0.000 2.682 9 G HA2 0.731 4.692 3.960 0.002 0.000 0.290 9 G HA3 0.731 4.692 3.960 0.002 0.000 0.290 9 G C -1.665 173.408 174.900 0.287 0.000 1.425 9 G CA -0.846 44.358 45.100 0.174 0.000 0.807 9 G HN 0.718 nan 8.290 nan 0.000 0.482 10 K N -0.790 119.746 120.400 0.225 0.000 2.443 10 K HA 0.809 5.131 4.320 0.002 0.000 0.251 10 K C -0.667 176.090 176.600 0.261 0.000 0.972 10 K CA -0.848 55.559 56.287 0.200 0.000 0.833 10 K CB 2.264 34.787 32.500 0.038 0.000 1.317 10 K HN 0.900 nan 8.250 nan 0.000 0.441 11 A N 1.144 124.120 122.820 0.261 0.000 2.328 11 A HA 0.518 4.840 4.320 0.002 0.000 0.284 11 A C -0.022 177.649 177.584 0.144 0.000 1.160 11 A CA -0.201 51.991 52.037 0.259 0.000 0.818 11 A CB -0.049 19.201 19.000 0.417 0.000 1.087 11 A HN 0.835 nan 8.150 nan 0.000 0.504 12 T N -0.637 113.983 114.554 0.110 0.000 2.901 12 T HA 0.890 5.242 4.350 0.002 0.000 0.293 12 T C 0.099 174.834 174.700 0.059 0.000 1.084 12 T CA -0.117 62.022 62.100 0.065 0.000 1.008 12 T CB 1.470 70.361 68.868 0.039 0.000 1.170 12 T HN 2.581 nan 8.240 nan 0.000 0.509 13 G N -0.506 108.317 108.800 0.039 0.000 2.541 13 G HA2 0.398 4.360 3.960 0.002 0.000 0.686 13 G HA3 0.398 4.360 3.960 0.002 0.000 0.686 13 G C -0.003 174.911 174.900 0.024 0.000 1.286 13 G CA 0.260 45.379 45.100 0.031 0.000 0.894 13 G HN 1.379 nan 8.290 nan 0.000 0.575 14 K N -0.647 119.762 120.400 0.014 0.000 2.373 14 K HA 0.763 5.085 4.320 0.002 0.000 0.200 14 K C 2.548 179.143 176.600 -0.009 0.000 1.054 14 K CA 1.538 57.825 56.287 0.000 0.000 1.065 14 K CB 0.154 32.651 32.500 -0.004 0.000 0.886 14 K HN 2.808 nan 8.250 nan 0.000 0.546 15 G N 1.067 109.868 108.800 0.002 0.000 2.574 15 G HA2 -0.268 3.693 3.960 0.002 0.000 0.295 15 G HA3 -0.268 3.693 3.960 0.002 0.000 0.295 15 G C -0.193 174.696 174.900 -0.018 0.000 1.300 15 G CA 0.477 45.573 45.100 -0.007 0.000 0.944 15 G HN 0.667 nan 8.290 nan 0.000 0.551 16 K N 0.415 120.793 120.400 -0.036 0.000 2.536 16 K HA 0.498 4.819 4.320 0.002 0.000 0.269 16 K C -2.636 173.923 176.600 -0.069 0.000 0.965 16 K CA -1.560 54.707 56.287 -0.034 0.000 0.860 16 K CB 2.856 35.353 32.500 -0.005 0.000 1.423 16 K HN 0.441 nan 8.250 nan 0.000 0.438 22 W N 1.972 123.270 121.300 -0.003 0.000 2.341 22 W HA -0.133 4.528 4.660 0.002 0.000 0.283 22 W C 0.742 177.258 176.519 -0.006 0.000 1.215 22 W CA 1.381 58.722 57.345 -0.007 0.000 1.211 22 W CB -1.152 28.295 29.460 -0.022 0.000 1.131 22 W HN 0.520 nan 8.180 nan 0.000 0.552 23 L N 0.947 121.817 121.223 -0.588 0.000 2.478 23 L HA -0.101 4.241 4.340 0.002 0.000 0.223 23 L C 1.735 178.494 176.870 -0.185 0.000 1.140 23 L CA 1.072 55.522 54.840 -0.649 0.000 0.842 23 L CB -0.612 40.931 42.059 -0.860 0.000 0.953 23 L HN -0.198 nan 8.230 nan 0.000 0.452 24 D N -0.243 120.112 120.400 -0.075 0.000 2.269 24 D HA -0.135 4.506 4.640 0.002 0.000 0.208 24 D C 1.472 177.786 176.300 0.023 0.000 0.963 24 D CA 0.799 54.804 54.000 0.008 0.000 0.864 24 D CB -0.040 40.775 40.800 0.026 0.000 0.936 24 D HN 0.210 nan 8.370 nan 0.000 0.505 25 D N 0.193 120.604 120.400 0.019 0.000 2.323 25 D HA 0.050 4.692 4.640 0.002 0.000 0.209 25 D C 1.900 178.222 176.300 0.037 0.000 0.973 25 D CA 0.407 54.431 54.000 0.040 0.000 0.874 25 D CB -0.119 40.724 40.800 0.071 0.000 0.930 25 D HN 0.118 nan 8.370 nan 0.000 0.521 26 A N 0.569 123.401 122.820 0.019 0.000 2.125 26 A HA 0.022 4.344 4.320 0.002 0.000 0.219 26 A C 2.157 179.789 177.584 0.079 0.000 1.156 26 A CA 1.545 53.617 52.037 0.058 0.000 0.671 26 A CB -0.568 18.489 19.000 0.096 0.000 0.794 26 A HN 0.273 nan 8.150 nan 0.000 0.459 27 G N -0.831 108.007 108.800 0.063 0.000 3.042 27 G HA2 0.288 4.249 3.960 0.002 0.000 0.212 27 G HA3 0.288 4.249 3.960 0.002 0.000 0.212 27 G C 0.560 175.474 174.900 0.024 0.000 1.166 27 G CA 0.577 45.700 45.100 0.040 0.000 0.767 27 G HN 0.604 nan 8.290 nan 0.000 0.546 28 K N -0.337 120.079 120.400 0.026 0.000 2.499 28 K HA 0.358 4.679 4.320 0.002 0.000 0.277 28 K C -0.791 175.822 176.600 0.022 0.000 1.025 28 K CA -0.279 56.019 56.287 0.018 0.000 0.900 28 K CB 1.043 33.553 32.500 0.017 0.000 1.494 28 K HN -0.076 nan 8.250 nan 0.000 0.442 29 D N 0.452 120.862 120.400 0.017 0.000 3.321 29 D HA -0.254 4.388 4.640 0.002 0.000 0.178 29 D C 0.573 176.885 176.300 0.021 0.000 1.208 29 D CA 2.531 56.544 54.000 0.022 0.000 1.074 29 D CB -1.316 39.504 40.800 0.033 0.000 0.560 29 D HN 0.708 nan 8.370 nan 0.000 0.618 30 S N 0.901 116.629 115.700 0.047 0.000 2.660 30 S HA 0.462 4.934 4.470 0.002 0.000 0.227 30 S C 0.988 175.649 174.600 0.102 0.000 0.948 30 S CA 1.063 59.309 58.200 0.077 0.000 0.948 30 S CB 0.154 63.421 63.200 0.110 0.000 0.779 30 S HN 1.416 nan 8.310 nan 0.000 0.487 31 G N 0.699 109.540 108.800 0.068 0.000 2.615 31 G HA2 0.266 4.228 3.960 0.002 0.000 0.218 31 G HA3 0.266 4.228 3.960 0.002 0.000 0.218 31 G C -0.182 174.776 174.900 0.096 0.000 1.339 31 G CA -0.492 44.655 45.100 0.079 0.000 0.884 31 G HN 1.388 nan 8.290 nan 0.000 0.559 32 A N 0.878 123.762 122.820 0.108 0.000 2.311 32 A HA 0.967 5.288 4.320 0.002 0.000 0.334 32 A C -1.944 175.759 177.584 0.198 0.000 1.139 32 A CA -0.686 51.448 52.037 0.161 0.000 0.830 32 A CB 1.515 20.620 19.000 0.175 0.000 1.234 32 A HN 0.847 nan 8.150 nan 0.000 0.483 33 P HA 0.380 nan 4.420 nan 0.000 0.278 33 P C -0.729 176.672 177.300 0.168 0.000 1.266 33 P CA -0.368 62.823 63.100 0.152 0.000 0.807 33 P CB 0.686 32.441 31.700 0.092 0.000 1.094 34 I N 2.839 123.457 120.570 0.080 0.000 2.379 34 I HA 0.138 4.310 4.170 0.002 0.000 0.290 34 I C -1.708 174.342 176.117 -0.111 0.000 1.063 34 I CA -2.193 59.103 61.300 -0.007 0.000 1.351 34 I CB 0.657 38.660 38.000 0.004 0.000 1.410 34 I HN 0.178 nan 8.210 nan 0.000 0.505 35 P HA -0.017 nan 4.420 nan 0.000 0.267 35 P C -0.180 176.994 177.300 -0.211 0.000 1.200 35 P CA -0.147 62.763 63.100 -0.318 0.000 0.772 35 P CB 0.548 31.899 31.700 -0.581 0.000 0.855 36 D N 3.765 124.069 120.400 -0.160 0.000 2.116 36 D HA -0.236 4.405 4.640 0.002 0.000 0.193 36 D C 1.606 177.840 176.300 -0.111 0.000 0.998 36 D CA 1.781 55.715 54.000 -0.109 0.000 0.836 36 D CB -0.834 39.914 40.800 -0.088 0.000 0.951 36 D HN 0.367 nan 8.370 nan 0.000 0.449 37 R N 0.199 120.617 120.500 -0.136 0.000 2.096 37 R HA -0.030 4.312 4.340 0.002 0.000 0.240 37 R C 2.735 178.962 176.300 -0.122 0.000 1.139 37 R CA 1.483 57.511 56.100 -0.121 0.000 0.952 37 R CB -0.573 29.646 30.300 -0.134 0.000 0.854 37 R HN 0.290 nan 8.270 nan 0.000 0.436 38 I N 0.618 121.088 120.570 -0.166 0.000 2.179 38 I HA -0.277 3.894 4.170 0.002 0.000 0.242 38 I C 2.654 178.702 176.117 -0.116 0.000 1.088 38 I CA 1.295 62.493 61.300 -0.170 0.000 1.357 38 I CB -0.533 37.316 38.000 -0.251 0.000 1.051 38 I HN 0.230 nan 8.210 nan 0.000 0.409 39 A N 0.761 123.524 122.820 -0.095 0.000 1.917 39 A HA -0.279 4.042 4.320 0.002 0.000 0.219 39 A C 1.935 179.508 177.584 -0.019 0.000 1.182 39 A CA 2.372 54.388 52.037 -0.035 0.000 0.633 39 A CB -0.705 18.277 19.000 -0.030 0.000 0.819 39 A HN 0.375 nan 8.150 nan 0.000 0.448 40 D N -0.304 120.072 120.400 -0.040 0.000 2.178 40 D HA -0.096 4.546 4.640 0.002 0.000 0.201 40 D C 1.878 178.163 176.300 -0.025 0.000 0.980 40 D CA 1.140 55.122 54.000 -0.031 0.000 0.842 40 D CB -0.139 40.636 40.800 -0.042 0.000 0.948 40 D HN 0.423 nan 8.370 nan 0.000 0.472 41 K N 0.037 120.414 120.400 -0.038 0.000 2.243 41 K HA 0.100 4.421 4.320 0.002 0.000 0.201 41 K C 2.114 178.711 176.600 -0.005 0.000 1.051 41 K CA 0.279 56.547 56.287 -0.033 0.000 0.970 41 K CB 0.288 32.755 32.500 -0.054 0.000 0.755 41 K HN 0.254 nan 8.250 nan 0.000 0.465 42 L N 1.287 122.522 121.223 0.019 0.000 2.354 42 L HA 0.076 4.418 4.340 0.002 0.000 0.212 42 L C 0.791 177.733 176.870 0.119 0.000 1.091 42 L CA -0.168 54.735 54.840 0.106 0.000 0.828 42 L CB -0.280 41.863 42.059 0.141 0.000 0.973 42 L HN 0.126 nan 8.230 nan 0.000 0.461 43 R N 1.109 121.656 120.500 0.079 0.000 2.486 43 R HA -0.173 4.169 4.340 0.002 0.000 0.304 43 R C -0.257 176.058 176.300 0.027 0.000 0.913 43 R CA 0.497 56.634 56.100 0.062 0.000 1.124 43 R CB -0.145 30.175 30.300 0.034 0.000 0.891 43 R HN 0.168 nan 8.270 nan 0.000 0.410 44 D N 0.132 120.547 120.400 0.024 0.000 2.439 44 D HA -0.133 4.509 4.640 0.002 0.000 0.172 44 D C -0.692 175.552 176.300 -0.092 0.000 1.026 44 D CA 1.544 55.532 54.000 -0.021 0.000 1.043 44 D CB -0.473 40.312 40.800 -0.024 0.000 1.098 44 D HN 0.612 nan 8.370 nan 0.000 0.467 45 K N 1.971 122.281 120.400 -0.150 0.000 2.436 45 K HA 0.134 4.456 4.320 0.002 0.000 0.282 45 K C 0.337 176.538 176.600 -0.666 0.000 1.044 45 K CA 0.332 56.364 56.287 -0.424 0.000 1.028 45 K CB 0.523 32.709 32.500 -0.522 0.000 0.919 45 K HN 0.168 nan 8.250 nan 0.000 0.474 46 E N 2.246 122.128 120.200 -0.530 0.000 2.383 46 E HA 0.200 4.551 4.350 0.002 0.000 0.264 46 E C -0.976 175.243 176.600 -0.635 0.000 1.050 46 E CA -0.221 55.950 56.400 -0.382 0.000 0.896 46 E CB 0.451 30.049 29.700 -0.170 0.000 0.982 46 E HN 0.251 nan 8.360 nan 0.000 0.424 47 F N 2.049 122.046 119.950 0.077 0.000 2.574 47 F HA 0.231 4.759 4.527 0.002 0.000 0.313 47 F C 0.836 176.706 175.800 0.116 0.000 1.130 47 F CA -0.835 57.200 58.000 0.058 0.000 0.936 47 F CB 1.628 40.603 39.000 -0.041 0.000 1.219 47 F HN 0.447 nan 8.300 nan 0.000 0.445 48 K N 0.954 121.528 120.400 0.291 0.000 2.211 48 K HA 0.047 4.368 4.320 0.002 0.000 0.203 48 K C 0.077 176.811 176.600 0.222 0.000 1.050 48 K CA 1.177 57.584 56.287 0.200 0.000 0.945 48 K CB 0.276 32.862 32.500 0.143 0.000 0.732 48 K HN 0.724 nan 8.250 nan 0.000 0.451 49 S N -2.886 112.975 115.700 0.268 0.000 2.636 49 S HA 0.127 4.599 4.470 0.002 0.000 0.266 49 S C 0.061 174.858 174.600 0.327 0.000 1.147 49 S CA -0.968 57.399 58.200 0.278 0.000 0.815 49 S CB 0.035 63.355 63.200 0.200 0.000 1.119 49 S HN 0.051 nan 8.310 nan 0.000 0.470 50 F N 2.175 122.262 119.950 0.228 0.000 2.206 50 F HA 0.006 4.534 4.527 0.002 0.000 0.298 50 F C 2.143 178.038 175.800 0.158 0.000 1.090 50 F CA 2.297 60.455 58.000 0.263 0.000 1.323 50 F CB -0.137 39.003 39.000 0.234 0.000 1.028 50 F HN 0.784 nan 8.300 nan 0.000 0.492 51 D N -0.913 119.618 120.400 0.218 0.000 2.183 51 D HA -0.193 4.449 4.640 0.002 0.000 0.203 51 D C 1.408 177.663 176.300 -0.075 0.000 0.969 51 D CA 1.071 55.114 54.000 0.072 0.000 0.842 51 D CB -0.834 40.047 40.800 0.134 0.000 0.957 51 D HN 0.306 nan 8.370 nan 0.000 0.484 52 D N 0.611 120.983 120.400 -0.047 0.000 2.133 52 D HA -0.173 4.468 4.640 0.002 0.000 0.195 52 D C 1.778 177.809 176.300 -0.447 0.000 0.997 52 D CA 0.782 54.714 54.000 -0.114 0.000 0.840 52 D CB -0.472 40.362 40.800 0.058 0.000 0.947 52 D HN 0.265 nan 8.370 nan 0.000 0.452 53 F N 1.602 121.033 119.950 -0.866 0.000 2.259 53 F HA -0.052 4.476 4.527 0.002 0.000 0.298 53 F C 2.290 177.539 175.800 -0.918 0.000 1.088 53 F CA 0.914 58.043 58.000 -1.451 0.000 1.358 53 F CB 0.014 37.951 39.000 -1.771 0.000 1.040 53 F HN -0.245 nan 8.300 nan 0.000 0.505 54 R N 0.923 121.015 120.500 -0.680 0.000 2.093 54 R HA -0.083 4.259 4.340 0.002 0.000 0.224 54 R C 1.984 178.091 176.300 -0.321 0.000 1.101 54 R CA 1.186 56.989 56.100 -0.495 0.000 0.979 54 R CB -0.244 29.924 30.300 -0.219 0.000 0.877 54 R HN 0.261 nan 8.270 nan 0.000 0.441 55 K N 0.075 120.305 120.400 -0.283 0.000 2.211 55 K HA -0.050 4.271 4.320 0.002 0.000 0.203 55 K C 1.941 178.386 176.600 -0.258 0.000 1.050 55 K CA 1.152 57.313 56.287 -0.210 0.000 0.945 55 K CB 0.032 32.425 32.500 -0.179 0.000 0.732 55 K HN 0.208 nan 8.250 nan 0.000 0.451 56 A N 0.889 123.450 122.820 -0.432 0.000 1.898 56 A HA -0.048 4.274 4.320 0.002 0.000 0.214 56 A C 2.313 179.625 177.584 -0.453 0.000 1.183 56 A CA 0.768 52.563 52.037 -0.404 0.000 0.622 56 A CB -0.362 18.351 19.000 -0.478 0.000 0.824 56 A HN 0.034 nan 8.150 nan 0.000 0.444 57 V N -2.059 117.436 119.914 -0.699 0.000 2.407 57 V HA -0.279 3.842 4.120 0.002 0.000 0.248 57 V C 2.185 177.947 176.094 -0.552 0.000 1.055 57 V CA 1.826 63.681 62.300 -0.741 0.000 1.049 57 V CB -0.864 30.343 31.823 -1.027 0.000 0.662 57 V HN 0.804 nan 8.190 nan 0.000 0.455 58 W N -0.147 121.015 121.300 -0.229 0.000 2.576 58 W HA 0.036 4.697 4.660 0.003 0.000 0.275 58 W C 2.407 178.856 176.519 -0.116 0.000 1.241 58 W CA 0.310 57.575 57.345 -0.134 0.000 1.328 58 W CB -0.037 29.349 29.460 -0.123 0.000 1.092 58 W HN 0.188 nan 8.180 nan 0.000 0.586 59 E N 0.417 120.641 120.200 0.040 0.000 2.219 59 E HA -0.264 4.088 4.350 0.002 0.000 0.198 59 E C 1.574 178.163 176.600 -0.018 0.000 0.998 59 E CA 1.398 57.793 56.400 -0.008 0.000 0.818 59 E CB -0.029 29.635 29.700 -0.061 0.000 0.741 59 E HN 0.233 nan 8.360 nan 0.000 0.477 60 E N -0.299 119.862 120.200 -0.064 0.000 2.140 60 E HA -0.051 4.301 4.350 0.002 0.000 0.191 60 E C 1.925 178.490 176.600 -0.058 0.000 0.973 60 E CA 0.227 56.571 56.400 -0.093 0.000 0.829 60 E CB 0.233 29.828 29.700 -0.176 0.000 0.781 60 E HN -0.016 nan 8.360 nan 0.000 0.466 61 V N 1.051 120.963 119.914 -0.004 0.000 2.287 61 V HA -0.315 3.807 4.120 0.002 0.000 0.248 61 V C 2.304 178.468 176.094 0.116 0.000 1.053 61 V CA 1.988 64.351 62.300 0.105 0.000 1.027 61 V CB -0.908 31.134 31.823 0.366 0.000 0.646 61 V HN 0.404 nan 8.190 nan 0.000 0.447 62 S N 2.379 118.153 115.700 0.124 0.000 2.365 62 S HA -0.335 4.136 4.470 0.002 0.000 0.221 62 S C 1.833 176.459 174.600 0.044 0.000 1.037 62 S CA 2.023 60.275 58.200 0.085 0.000 1.060 62 S CB -0.743 62.498 63.200 0.068 0.000 0.974 62 S HN 0.820 nan 8.310 nan 0.000 0.427 63 K N 1.700 122.111 120.400 0.019 0.000 2.555 63 K HA 0.097 4.418 4.320 0.002 0.000 0.193 63 K C 0.175 176.767 176.600 -0.014 0.000 1.032 63 K CA 0.855 57.142 56.287 -0.001 0.000 1.004 63 K CB -0.221 32.273 32.500 -0.011 0.000 0.804 63 K HN 0.370 nan 8.250 nan 0.000 0.496 64 D N 2.650 123.039 120.400 -0.017 0.000 2.473 64 D HA 0.198 4.840 4.640 0.002 0.000 0.226 64 D C -2.116 174.172 176.300 -0.021 0.000 1.089 64 D CA -2.346 51.631 54.000 -0.039 0.000 0.883 64 D CB 1.285 42.037 40.800 -0.080 0.000 1.029 64 D HN 0.056 nan 8.370 nan 0.000 0.517 72 N N 3.219 121.953 118.700 0.057 0.000 2.307 72 N HA 0.228 4.969 4.740 0.002 0.000 0.230 72 N C -2.058 173.483 175.510 0.051 0.000 1.297 72 N CA -0.763 52.317 53.050 0.050 0.000 0.884 72 N CB 0.233 38.749 38.487 0.048 0.000 1.115 72 N HN 0.293 nan 8.380 nan 0.000 0.436 73 P HA -0.280 nan 4.420 nan 0.000 0.216 73 P C 1.346 178.677 177.300 0.052 0.000 1.157 73 P CA 2.099 65.224 63.100 0.042 0.000 0.880 73 P CB -0.121 31.598 31.700 0.032 0.000 0.791 74 S N -1.576 114.162 115.700 0.062 0.000 2.383 74 S HA -0.177 4.295 4.470 0.002 0.000 0.227 74 S C 1.891 176.556 174.600 0.108 0.000 1.026 74 S CA 1.519 59.773 58.200 0.090 0.000 0.981 74 S CB -1.618 61.644 63.200 0.105 0.000 0.818 74 S HN 0.198 nan 8.310 nan 0.000 0.472 75 N N 1.951 120.712 118.700 0.102 0.000 2.216 75 N HA -0.078 4.663 4.740 0.002 0.000 0.183 75 N C 1.998 177.528 175.510 0.033 0.000 1.017 75 N CA 1.283 54.371 53.050 0.064 0.000 0.861 75 N CB -0.151 38.380 38.487 0.074 0.000 0.986 75 N HN 0.700 nan 8.380 nan 0.000 0.428 76 K N 0.555 120.984 120.400 0.049 0.000 2.097 76 K HA -0.039 4.282 4.320 0.002 0.000 0.205 76 K C 2.084 178.713 176.600 0.049 0.000 1.050 76 K CA 1.338 57.655 56.287 0.051 0.000 0.938 76 K CB -0.300 32.230 32.500 0.051 0.000 0.718 76 K HN -0.087 nan 8.250 nan 0.000 0.442 77 S N 0.609 116.340 115.700 0.051 0.000 2.368 77 S HA -0.128 4.343 4.470 0.002 0.000 0.225 77 S C 2.009 176.652 174.600 0.073 0.000 1.030 77 S CA 1.551 59.786 58.200 0.057 0.000 0.999 77 S CB -0.384 62.850 63.200 0.057 0.000 0.844 77 S HN 0.482 nan 8.310 nan 0.000 0.459 78 S N 1.118 116.851 115.700 0.056 0.000 2.378 78 S HA -0.156 4.315 4.470 0.002 0.000 0.221 78 S C 2.074 176.724 174.600 0.083 0.000 1.037 78 S CA 1.935 60.175 58.200 0.066 0.000 1.069 78 S CB -0.978 62.159 63.200 -0.105 0.000 1.006 78 S HN 0.733 nan 8.310 nan 0.000 0.423 79 V N 1.868 121.783 119.914 0.002 0.000 2.380 79 V HA -0.166 3.955 4.120 0.002 0.000 0.251 79 V C 2.312 178.437 176.094 0.051 0.000 1.063 79 V CA 2.165 64.482 62.300 0.029 0.000 1.055 79 V CB -1.686 30.199 31.823 0.105 0.000 0.657 79 V HN 0.629 nan 8.190 nan 0.000 0.455 80 S N 0.075 115.803 115.700 0.047 0.000 2.419 80 S HA -0.233 4.238 4.470 0.002 0.000 0.233 80 S C 1.991 176.589 174.600 -0.004 0.000 1.016 80 S CA 1.773 59.991 58.200 0.029 0.000 0.974 80 S CB -0.600 62.621 63.200 0.036 0.000 0.786 80 S HN 0.734 nan 8.310 nan 0.000 0.492 81 K N 0.418 120.811 120.400 -0.011 0.000 2.374 81 K HA 0.267 4.589 4.320 0.002 0.000 0.196 81 K C 0.804 177.163 176.600 -0.401 0.000 1.023 81 K CA 0.466 56.690 56.287 -0.105 0.000 1.103 81 K CB -0.118 32.423 32.500 0.068 0.000 0.848 81 K HN 0.592 nan 8.250 nan 0.000 0.528 82 G N 0.947 109.559 108.800 -0.313 0.000 2.141 82 G HA2 -0.218 3.744 3.960 0.002 0.000 0.195 82 G HA3 -0.218 3.744 3.960 0.002 0.000 0.195 82 G C -0.832 173.803 174.900 -0.442 0.000 1.012 82 G CA -0.368 44.540 45.100 -0.320 0.000 0.696 82 G HN 0.169 nan 8.290 nan 0.000 0.508 83 Y N 0.590 120.839 120.300 -0.086 0.000 2.377 83 Y HA 0.717 5.268 4.550 0.002 0.000 0.339 83 Y C 0.908 176.492 175.900 -0.527 0.000 1.011 83 Y CA -0.794 57.166 58.100 -0.233 0.000 1.093 83 Y CB 1.848 40.161 38.460 -0.244 0.000 1.201 83 Y HN 0.151 nan 8.280 nan 0.000 0.455 84 S N 5.002 120.330 115.700 -0.620 0.000 2.552 84 S HA 0.164 4.635 4.470 0.002 0.000 0.289 84 S C -2.399 171.726 174.600 -0.791 0.000 1.304 84 S CA -1.026 56.443 58.200 -1.219 0.000 1.063 84 S CB 0.107 62.924 63.200 -0.638 0.000 0.848 84 S HN 0.352 nan 8.310 nan 0.000 0.499 85 P HA 0.235 nan 4.420 nan 0.000 0.278 85 P C -0.627 176.529 177.300 -0.241 0.000 1.238 85 P CA -0.444 62.408 63.100 -0.412 0.000 0.794 85 P CB 0.191 31.749 31.700 -0.238 0.000 0.955 86 F N 0.691 120.587 119.950 -0.090 0.000 2.607 86 F HA 0.055 4.583 4.527 0.002 0.000 0.374 86 F C 2.009 177.717 175.800 -0.154 0.000 1.104 86 F CA 0.360 58.282 58.000 -0.130 0.000 1.296 86 F CB -0.001 38.940 39.000 -0.098 0.000 1.085 86 F HN 0.281 nan 8.300 nan 0.000 0.584 87 T N 1.464 115.922 114.554 -0.161 0.000 2.816 87 T HA 0.404 4.755 4.350 0.002 0.000 0.282 87 T C -2.519 172.130 174.700 -0.085 0.000 0.993 87 T CA -2.078 59.829 62.100 -0.322 0.000 0.994 87 T CB 0.963 69.485 68.868 -0.577 0.000 1.025 87 T HN 0.179 nan 8.240 nan 0.000 0.529 88 P HA 0.211 nan 4.420 nan 0.000 0.266 88 P C 1.057 178.324 177.300 -0.055 0.000 1.193 88 P CA 0.124 63.202 63.100 -0.036 0.000 0.770 88 P CB 0.082 31.770 31.700 -0.020 0.000 0.836 89 K N 3.032 123.400 120.400 -0.052 0.000 2.059 89 K HA -0.260 4.061 4.320 0.002 0.000 0.212 89 K C 1.312 177.884 176.600 -0.047 0.000 1.050 89 K CA 2.515 58.768 56.287 -0.057 0.000 0.927 89 K CB -1.921 30.546 32.500 -0.056 0.000 0.714 89 K HN 0.804 nan 8.250 nan 0.000 0.447 90 N N -0.022 118.655 118.700 -0.038 0.000 2.521 90 N HA -0.096 4.645 4.740 0.002 0.000 0.188 90 N C 1.177 176.666 175.510 -0.034 0.000 1.146 90 N CA 1.007 54.038 53.050 -0.032 0.000 0.893 90 N CB 0.378 38.852 38.487 -0.023 0.000 0.975 90 N HN 0.563 nan 8.380 nan 0.000 0.451 91 Q N -0.189 119.582 119.800 -0.048 0.000 2.282 91 Q HA 0.181 4.523 4.340 0.002 0.000 0.206 91 Q C -0.129 175.830 176.000 -0.069 0.000 0.878 91 Q CA 0.152 55.919 55.803 -0.060 0.000 0.944 91 Q CB 0.564 29.253 28.738 -0.083 0.000 1.100 91 Q HN 0.648 nan 8.270 nan 0.000 0.509 92 Q N 0.313 120.076 119.800 -0.061 0.000 2.260 92 Q HA 0.521 4.862 4.340 0.002 0.000 0.238 92 Q C -0.688 175.295 176.000 -0.028 0.000 0.948 92 Q CA -0.349 55.426 55.803 -0.047 0.000 0.895 92 Q CB 1.972 30.686 28.738 -0.041 0.000 1.218 92 Q HN -0.171 nan 8.270 nan 0.000 0.470 93 V N 1.111 121.016 119.914 -0.015 0.000 2.655 93 V HA 0.471 4.592 4.120 0.002 0.000 0.301 93 V C 0.568 176.661 176.094 -0.003 0.000 1.082 93 V CA 0.070 62.364 62.300 -0.009 0.000 0.899 93 V CB 1.063 32.884 31.823 -0.003 0.000 1.014 93 V HN 1.087 nan 8.190 nan 0.000 0.429 94 G N 4.584 113.380 108.800 -0.006 0.000 2.672 94 G HA2 -0.249 3.713 3.960 0.002 0.000 0.324 94 G HA3 -0.249 3.713 3.960 0.002 0.000 0.324 94 G C 1.130 176.030 174.900 0.001 0.000 1.286 94 G CA 0.836 45.934 45.100 -0.003 0.000 1.004 94 G HN 1.730 nan 8.290 nan 0.000 0.548 95 G N -0.010 108.795 108.800 0.008 0.000 2.744 95 G HA2 0.275 4.236 3.960 0.002 0.000 0.211 95 G HA3 0.275 4.236 3.960 0.002 0.000 0.211 95 G C 0.901 175.818 174.900 0.028 0.000 1.143 95 G CA 0.791 45.900 45.100 0.016 0.000 0.788 95 G HN 0.676 nan 8.290 nan 0.000 0.534 96 R N 0.716 121.231 120.500 0.025 0.000 2.248 96 R HA 0.356 4.698 4.340 0.002 0.000 0.337 96 R C 0.536 176.848 176.300 0.020 0.000 1.106 96 R CA -0.027 56.092 56.100 0.031 0.000 0.959 96 R CB 0.719 31.043 30.300 0.039 0.000 1.075 96 R HN 0.117 nan 8.270 nan 0.000 0.480 97 K N 1.184 121.609 120.400 0.043 0.000 2.402 97 K HA 0.087 4.409 4.320 0.002 0.000 0.203 97 K C 0.561 177.189 176.600 0.047 0.000 1.077 97 K CA 0.085 56.423 56.287 0.084 0.000 1.051 97 K CB 1.000 33.625 32.500 0.209 0.000 0.907 97 K HN 0.366 nan 8.250 nan 0.000 0.554 98 V N -2.133 117.742 119.914 -0.066 0.000 3.177 98 V HA 0.461 4.582 4.120 0.002 0.000 0.319 98 V C -0.367 175.590 176.094 -0.228 0.000 1.125 98 V CA -1.212 60.966 62.300 -0.204 0.000 1.029 98 V CB 0.534 32.205 31.823 -0.253 0.000 1.119 98 V HN -0.051 nan 8.190 nan 0.000 0.452 99 Y N 0.473 120.703 120.300 -0.117 0.000 2.336 99 Y HA 0.523 5.074 4.550 0.002 0.000 0.331 99 Y C 0.731 176.699 175.900 0.113 0.000 1.211 99 Y CA 0.134 58.236 58.100 0.005 0.000 1.346 99 Y CB 0.579 39.066 38.460 0.045 0.000 1.271 99 Y HN 0.676 nan 8.280 nan 0.000 0.538 100 E N 2.446 122.807 120.200 0.269 0.000 2.256 100 E HA 0.442 4.794 4.350 0.002 0.000 0.267 100 E C -1.315 175.407 176.600 0.204 0.000 0.892 100 E CA -0.926 55.613 56.400 0.232 0.000 0.775 100 E CB 2.114 31.917 29.700 0.171 0.000 1.207 100 E HN 0.440 nan 8.360 nan 0.000 0.420 101 L N 2.593 124.002 121.223 0.309 0.000 2.331 101 L HA 0.283 4.625 4.340 0.002 0.000 0.278 101 L C -0.309 176.738 176.870 0.295 0.000 1.106 101 L CA -0.263 54.774 54.840 0.328 0.000 0.824 101 L CB 0.222 42.550 42.059 0.447 0.000 1.142 101 L HN 0.528 nan 8.230 nan 0.000 0.443 102 H N 3.095 122.217 119.070 0.086 0.000 2.589 102 H HA 0.580 5.137 4.556 0.002 0.000 0.351 102 H C -0.706 174.728 175.328 0.177 0.000 1.074 102 H CA -0.680 55.412 56.048 0.074 0.000 1.203 102 H CB 1.699 31.380 29.762 -0.134 0.000 1.558 102 H HN 0.621 nan 8.280 nan 0.000 0.522 103 A N 4.213 126.857 122.820 -0.293 0.000 2.310 103 A HA 0.131 4.452 4.320 0.002 0.000 0.300 103 A C 1.104 178.356 177.584 -0.553 0.000 1.269 103 A CA 0.003 51.868 52.037 -0.286 0.000 0.909 103 A CB -0.210 18.730 19.000 -0.100 0.000 1.144 103 A HN 1.058 nan 8.150 nan 0.000 0.540 104 D N 2.350 122.541 120.400 -0.350 0.000 2.149 104 D HA -0.106 4.535 4.640 0.002 0.000 0.198 104 D C 0.572 176.843 176.300 -0.048 0.000 0.990 104 D CA 1.701 55.607 54.000 -0.157 0.000 0.839 104 D CB 0.123 40.923 40.800 -0.001 0.000 0.948 104 D HN 0.598 nan 8.370 nan 0.000 0.460 105 K N -1.014 119.360 120.400 -0.044 0.000 2.385 105 K HA 0.376 4.698 4.320 0.002 0.000 0.248 105 K C -2.534 174.054 176.600 -0.020 0.000 0.955 105 K CA -2.072 54.210 56.287 -0.008 0.000 0.816 105 K CB 2.305 34.806 32.500 0.002 0.000 1.250 105 K HN -0.245 nan 8.250 nan 0.000 0.434 106 P HA 0.029 nan 4.420 nan 0.000 0.237 106 P C -0.256 177.024 177.300 -0.034 0.000 1.701 106 P CA 0.369 63.457 63.100 -0.020 0.000 0.955 106 P CB -0.600 31.095 31.700 -0.009 0.000 1.937 107 I N -2.872 117.673 120.570 -0.042 0.000 3.816 107 I HA 0.212 4.383 4.170 0.002 0.000 0.334 107 I C 1.218 177.294 176.117 -0.067 0.000 1.551 107 I CA -0.208 61.065 61.300 -0.045 0.000 1.153 107 I CB 0.063 38.044 38.000 -0.032 0.000 1.197 107 I HN -0.086 nan 8.210 nan 0.000 0.439 108 S N 0.602 116.247 115.700 -0.091 0.000 2.584 108 S HA -0.092 4.380 4.470 0.002 0.000 0.240 108 S C 1.361 175.884 174.600 -0.128 0.000 0.975 108 S CA 1.032 59.146 58.200 -0.143 0.000 0.949 108 S CB -0.865 62.226 63.200 -0.181 0.000 0.761 108 S HN 1.015 nan 8.310 nan 0.000 0.536 109 Q N -0.277 119.473 119.800 -0.084 0.000 2.423 109 Q HA -0.061 4.281 4.340 0.002 0.000 0.332 109 Q C 1.562 177.521 176.000 -0.068 0.000 1.355 109 Q CA 1.241 57.006 55.803 -0.065 0.000 0.947 109 Q CB -3.011 25.694 28.738 -0.055 0.000 1.189 109 Q HN 2.423 nan 8.270 nan 0.000 0.418 110 G N -1.653 107.105 108.800 -0.070 0.000 2.221 110 G HA2 0.209 4.170 3.960 0.002 0.000 0.265 110 G HA3 0.209 4.170 3.960 0.002 0.000 0.265 110 G C 1.157 176.011 174.900 -0.076 0.000 1.041 110 G CA 0.905 45.967 45.100 -0.063 0.000 0.807 110 G HN 2.641 nan 8.290 nan 0.000 0.502 111 G N -1.344 107.380 108.800 -0.126 0.000 2.182 111 G HA2 -0.211 3.751 3.960 0.002 0.000 0.248 111 G HA3 -0.211 3.751 3.960 0.002 0.000 0.248 111 G C 0.503 175.313 174.900 -0.149 0.000 1.042 111 G CA 1.077 46.076 45.100 -0.169 0.000 0.775 111 G HN 0.845 nan 8.290 nan 0.000 0.501 112 E N -1.544 118.574 120.200 -0.137 0.000 2.473 112 E HA 0.348 4.699 4.350 0.002 0.000 0.204 112 E C 0.494 177.039 176.600 -0.093 0.000 0.994 112 E CA 0.198 56.552 56.400 -0.077 0.000 0.945 112 E CB 1.229 30.903 29.700 -0.043 0.000 0.990 112 E HN 0.309 nan 8.360 nan 0.000 0.493 113 V N 0.803 120.602 119.914 -0.191 0.000 2.656 113 V HA 0.252 4.374 4.120 0.002 0.000 0.307 113 V C -1.463 174.421 176.094 -0.350 0.000 1.051 113 V CA -0.647 61.558 62.300 -0.158 0.000 0.893 113 V CB 1.467 33.237 31.823 -0.089 0.000 0.999 113 V HN 0.110 nan 8.190 nan 0.000 0.426 114 Y N 2.254 122.469 120.300 -0.143 0.000 2.836 114 Y HA 0.309 4.860 4.550 0.002 0.000 0.359 114 Y C 0.473 176.248 175.900 -0.208 0.000 1.060 114 Y CA -0.695 57.203 58.100 -0.336 0.000 1.161 114 Y CB 0.708 38.736 38.460 -0.721 0.000 1.225 114 Y HN 0.571 nan 8.280 nan 0.000 0.621 115 D N 2.808 123.189 120.400 -0.032 0.000 2.348 115 D HA 0.029 4.670 4.640 0.002 0.000 0.259 115 D C 0.703 177.026 176.300 0.039 0.000 1.296 115 D CA 0.322 54.326 54.000 0.006 0.000 0.931 115 D CB 0.728 41.519 40.800 -0.015 0.000 1.067 115 D HN 0.560 nan 8.370 nan 0.000 0.503 116 M N 2.060 121.703 119.600 0.072 0.000 2.682 116 M HA -0.012 4.470 4.480 0.002 0.000 0.235 116 M C 0.509 176.846 176.300 0.063 0.000 1.114 116 M CA 0.224 55.584 55.300 0.099 0.000 1.053 116 M CB 0.368 33.045 32.600 0.129 0.000 1.599 116 M HN 0.146 nan 8.290 nan 0.000 0.520 117 D N -0.203 120.223 120.400 0.044 0.000 2.338 117 D HA -0.016 4.626 4.640 0.002 0.000 0.208 117 D C 1.483 177.804 176.300 0.035 0.000 0.997 117 D CA 0.793 54.813 54.000 0.034 0.000 0.880 117 D CB 0.007 40.821 40.800 0.023 0.000 0.980 117 D HN 0.324 nan 8.370 nan 0.000 0.509 118 N N 0.129 118.846 118.700 0.029 0.000 2.387 118 N HA 0.050 4.791 4.740 0.002 0.000 0.176 118 N C 0.366 175.888 175.510 0.020 0.000 1.022 118 N CA 0.210 53.268 53.050 0.014 0.000 0.883 118 N CB 0.526 39.009 38.487 -0.008 0.000 1.019 118 N HN -0.016 nan 8.380 nan 0.000 0.435 119 I N 1.886 122.487 120.570 0.052 0.000 2.529 119 I HA 0.146 4.318 4.170 0.002 0.000 0.284 119 I C 0.369 176.556 176.117 0.116 0.000 1.082 119 I CA -0.185 61.170 61.300 0.091 0.000 1.406 119 I CB 0.680 38.773 38.000 0.154 0.000 1.405 119 I HN 0.092 nan 8.210 nan 0.000 0.548 120 R N 4.707 125.291 120.500 0.140 0.000 2.888 120 R HA 0.680 5.022 4.340 0.002 0.000 0.266 120 R C -1.314 175.092 176.300 0.177 0.000 1.020 120 R CA -0.993 55.209 56.100 0.168 0.000 0.963 120 R CB 2.221 32.648 30.300 0.211 0.000 1.197 120 R HN 0.279 nan 8.270 nan 0.000 0.481 121 V N 1.580 121.585 119.914 0.153 0.000 2.370 121 V HA 0.407 4.529 4.120 0.002 0.000 0.283 121 V C 0.202 176.368 176.094 0.119 0.000 1.023 121 V CA -0.459 61.922 62.300 0.134 0.000 0.857 121 V CB 1.418 33.273 31.823 0.053 0.000 0.985 121 V HN 0.983 nan 8.190 nan 0.000 0.443 122 T N 0.294 114.926 114.554 0.130 0.000 2.906 122 T HA 0.621 4.973 4.350 0.002 0.000 0.295 122 T C -0.041 174.747 174.700 0.147 0.000 1.075 122 T CA -0.530 61.625 62.100 0.091 0.000 1.005 122 T CB 1.824 70.658 68.868 -0.058 0.000 1.136 122 T HN 0.717 nan 8.240 nan 0.000 0.498 123 T N -0.311 114.293 114.554 0.083 0.000 2.913 123 T HA 0.356 4.707 4.350 0.002 0.000 0.297 123 T C -1.724 172.985 174.700 0.014 0.000 1.029 123 T CA -1.374 60.696 62.100 -0.049 0.000 1.104 123 T CB 0.368 69.187 68.868 -0.082 0.000 0.964 123 T HN 0.317 nan 8.240 nan 0.000 0.532 124 P HA -0.184 nan 4.420 nan 0.000 0.216 124 P C 1.550 178.882 177.300 0.052 0.000 1.157 124 P CA 1.365 64.502 63.100 0.062 0.000 0.880 124 P CB 0.054 31.763 31.700 0.016 0.000 0.791 125 K N -0.626 119.779 120.400 0.008 0.000 2.063 125 K HA -0.215 4.106 4.320 0.002 0.000 0.208 125 K C 2.280 178.886 176.600 0.010 0.000 1.048 125 K CA 1.340 57.629 56.287 0.002 0.000 0.928 125 K CB -0.171 32.322 32.500 -0.012 0.000 0.713 125 K HN -0.192 nan 8.250 nan 0.000 0.442 126 R N 0.318 120.829 120.500 0.018 0.000 2.073 126 R HA -0.092 4.249 4.340 0.002 0.000 0.229 126 R C 2.115 178.420 176.300 0.008 0.000 1.120 126 R CA 1.853 57.957 56.100 0.007 0.000 0.967 126 R CB -0.794 29.511 30.300 0.008 0.000 0.862 126 R HN 0.471 nan 8.270 nan 0.000 0.436 127 H N -0.838 118.179 119.070 -0.088 0.000 2.395 127 H HA 0.025 4.582 4.556 0.002 0.000 0.299 127 H C 1.836 177.130 175.328 -0.056 0.000 1.070 127 H CA 1.460 57.430 56.048 -0.131 0.000 1.356 127 H CB 0.192 29.944 29.762 -0.016 0.000 1.401 127 H HN 0.176 nan 8.280 nan 0.000 0.524 128 I N 0.689 121.246 120.570 -0.021 0.000 2.286 128 I HA -0.227 3.945 4.170 0.002 0.000 0.245 128 I C 1.886 177.981 176.117 -0.037 0.000 1.104 128 I CA 0.991 62.262 61.300 -0.048 0.000 1.397 128 I CB -0.153 37.834 38.000 -0.021 0.000 1.072 128 I HN 0.245 nan 8.210 nan 0.000 0.417 129 D N 1.038 121.417 120.400 -0.036 0.000 2.144 129 D HA -0.127 4.514 4.640 0.002 0.000 0.199 129 D C 2.277 178.538 176.300 -0.066 0.000 0.984 129 D CA 1.221 55.199 54.000 -0.037 0.000 0.834 129 D CB -0.139 40.644 40.800 -0.027 0.000 0.955 129 D HN 0.303 nan 8.370 nan 0.000 0.465 130 I N 0.775 121.267 120.570 -0.129 0.000 2.118 130 I HA -0.297 3.875 4.170 0.002 0.000 0.241 130 I C 2.287 178.273 176.117 -0.217 0.000 1.070 130 I CA 1.289 62.457 61.300 -0.220 0.000 1.327 130 I CB -0.415 37.341 38.000 -0.407 0.000 1.034 130 I HN 0.164 nan 8.210 nan 0.000 0.405 131 H N -0.270 118.773 119.070 -0.045 0.000 2.470 131 H HA 0.059 4.616 4.556 0.003 0.000 0.289 131 H C 1.634 176.946 175.328 -0.027 0.000 1.033 131 H CA 0.970 57.001 56.048 -0.028 0.000 1.331 131 H CB 0.440 30.160 29.762 -0.071 0.000 1.414 131 H HN 0.289 nan 8.280 nan 0.000 0.545 132 R N -2.030 118.506 120.500 0.060 0.000 1.795 132 R HA 0.089 4.431 4.340 0.002 0.000 0.028 132 R C 0.374 176.677 176.300 0.005 0.000 0.822 132 R CA 1.203 57.316 56.100 0.022 0.000 3.500 132 R CB -0.336 29.980 30.300 0.025 0.000 0.762 132 R HN 0.552 nan 8.270 nan 0.000 0.576 133 G N 0.000 108.802 108.800 0.004 0.000 5.446 133 G HA2 0.000 3.962 3.960 0.002 0.000 0.244 133 G HA3 0.000 3.962 3.960 0.002 0.000 0.244 133 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925