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 1gy1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLDTTWKEAT LPQVKAMLQK DTGKVSGDTV TYSGKTVHVV AAAVLPGFPF DATA SEQUENCE PSFEVHDKKN PTLQIPAGAT VDVTFINTNK GFGHDFDITK KGPPYAVMPV DATA SEQUENCE IDPIVAGTGF SPVPKDGKFG YTNFTWHPTA GTYYYVCQIP GHAATGMFGK DATA SEQUENCE IVVK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.642 174.700 -0.097 0.000 1.109 2 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 3 L N 2.655 123.811 121.223 -0.112 0.000 2.483 3 L HA 0.431 4.770 4.340 -0.002 0.000 0.275 3 L C 0.466 177.244 176.870 -0.154 0.000 1.220 3 L CA -0.247 54.494 54.840 -0.164 0.000 0.833 3 L CB 0.179 42.150 42.059 -0.147 0.000 1.102 3 L HN 0.215 nan 8.230 nan 0.000 0.490 4 D N 1.173 121.436 120.400 -0.227 0.000 2.339 4 D HA 0.054 4.693 4.640 -0.002 0.000 0.256 4 D C 0.464 176.629 176.300 -0.226 0.000 1.214 4 D CA -0.183 53.680 54.000 -0.229 0.000 0.877 4 D CB 0.868 41.503 40.800 -0.275 0.000 1.111 4 D HN 0.586 nan 8.370 nan 0.000 0.478 5 T N 0.007 114.457 114.554 -0.173 0.000 3.331 5 T HA 0.221 4.570 4.350 -0.002 0.000 0.282 5 T C 0.105 174.702 174.700 -0.172 0.000 1.010 5 T CA -0.573 61.501 62.100 -0.043 0.000 0.928 5 T CB -0.160 68.765 68.868 0.094 0.000 1.154 5 T HN 0.185 nan 8.240 nan 0.000 0.516 6 T N 2.515 116.773 114.554 -0.494 0.000 2.788 6 T HA 0.470 4.819 4.350 -0.002 0.000 0.296 6 T C -1.263 173.070 174.700 -0.613 0.000 1.009 6 T CA -0.533 61.348 62.100 -0.364 0.000 0.949 6 T CB 0.364 69.091 68.868 -0.235 0.000 0.946 6 T HN 0.458 nan 8.240 nan 0.000 0.453 7 W N 3.139 124.416 121.300 -0.038 0.000 2.417 7 W HA 0.514 5.122 4.660 -0.087 0.000 0.315 7 W C 0.328 176.750 176.519 -0.163 0.000 1.045 7 W CA -1.032 56.263 57.345 -0.084 0.000 1.221 7 W CB 1.060 30.519 29.460 -0.002 0.000 1.309 7 W HN 0.319 nan 8.180 nan 0.000 0.453 8 K N 2.070 122.346 120.400 -0.206 0.000 2.098 8 K HA 0.354 4.674 4.320 -0.002 0.000 0.258 8 K C -0.169 176.387 176.600 -0.073 0.000 0.973 8 K CA -0.893 55.219 56.287 -0.291 0.000 0.898 8 K CB 1.366 33.477 32.500 -0.648 0.000 1.057 8 K HN 0.407 nan 8.250 nan 0.000 0.447 9 E N 0.705 120.970 120.200 0.108 0.000 2.249 9 E HA 0.439 4.788 4.350 -0.002 0.000 0.280 9 E C -1.010 175.805 176.600 0.358 0.000 1.016 9 E CA -0.718 55.812 56.400 0.217 0.000 0.830 9 E CB 1.657 31.434 29.700 0.129 0.000 1.081 9 E HN 0.547 nan 8.360 nan 0.000 0.395 10 A N 2.080 125.122 122.820 0.370 0.000 2.449 10 A HA 0.503 4.822 4.320 -0.002 0.000 0.302 10 A C -0.034 177.711 177.584 0.268 0.000 1.048 10 A CA -0.836 51.375 52.037 0.290 0.000 0.708 10 A CB 1.336 20.444 19.000 0.180 0.000 1.274 10 A HN 0.617 nan 8.150 nan 0.000 0.410 11 T N -0.145 114.520 114.554 0.186 0.000 2.788 11 T HA 0.371 4.720 4.350 -0.002 0.000 0.280 11 T C 1.174 176.013 174.700 0.232 0.000 0.984 11 T CA -0.094 62.125 62.100 0.198 0.000 0.972 11 T CB 0.381 69.315 68.868 0.111 0.000 1.039 11 T HN 0.776 nan 8.240 nan 0.000 0.530 12 L N 1.456 122.834 121.223 0.258 0.000 2.046 12 L HA 0.142 4.481 4.340 -0.002 0.000 0.208 12 L C -0.838 176.045 176.870 0.021 0.000 1.077 12 L CA 1.714 56.639 54.840 0.143 0.000 0.747 12 L CB -1.569 40.590 42.059 0.168 0.000 0.896 12 L HN 0.549 nan 8.230 nan 0.000 0.432 13 P HA -0.181 nan 4.420 nan 0.000 0.216 13 P C 1.429 178.711 177.300 -0.029 0.000 1.150 13 P CA 1.433 64.531 63.100 -0.003 0.000 0.837 13 P CB -0.035 31.672 31.700 0.011 0.000 0.786 14 Q N -0.879 118.910 119.800 -0.018 0.000 2.119 14 Q HA -0.080 4.259 4.340 -0.002 0.000 0.201 14 Q C 2.120 178.040 176.000 -0.133 0.000 0.972 14 Q CA 1.088 56.855 55.803 -0.059 0.000 0.847 14 Q CB -0.736 27.986 28.738 -0.028 0.000 0.903 14 Q HN 0.095 nan 8.270 nan 0.000 0.433 15 V N 1.501 121.338 119.914 -0.127 0.000 2.255 15 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 15 V C 2.099 178.078 176.094 -0.192 0.000 1.051 15 V CA 1.915 64.091 62.300 -0.206 0.000 1.018 15 V CB -0.437 31.221 31.823 -0.275 0.000 0.641 15 V HN 0.307 nan 8.190 nan 0.000 0.445 16 K N 0.044 120.356 120.400 -0.146 0.000 2.032 16 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 16 K C 2.308 178.835 176.600 -0.122 0.000 1.048 16 K CA 1.567 57.779 56.287 -0.125 0.000 0.927 16 K CB -0.495 31.953 32.500 -0.087 0.000 0.712 16 K HN 0.479 nan 8.250 nan 0.000 0.441 17 A N 1.294 124.050 122.820 -0.107 0.000 1.908 17 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 17 A C 2.137 179.647 177.584 -0.122 0.000 1.181 17 A CA 1.685 53.664 52.037 -0.096 0.000 0.627 17 A CB -0.473 18.483 19.000 -0.074 0.000 0.818 17 A HN 0.212 nan 8.150 nan 0.000 0.445 18 M N -0.811 118.692 119.600 -0.162 0.000 2.132 18 M HA -0.048 4.431 4.480 -0.002 0.000 0.263 18 M C 2.091 178.264 176.300 -0.212 0.000 1.065 18 M CA 1.179 56.366 55.300 -0.189 0.000 1.122 18 M CB -0.482 31.957 32.600 -0.268 0.000 1.365 18 M HN 0.368 nan 8.290 nan 0.000 0.411 19 L N -0.083 121.015 121.223 -0.208 0.000 2.127 19 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 19 L C 2.193 178.923 176.870 -0.234 0.000 1.089 19 L CA 1.378 56.087 54.840 -0.217 0.000 0.757 19 L CB -0.635 41.307 42.059 -0.195 0.000 0.899 19 L HN 0.404 nan 8.230 nan 0.000 0.434 20 Q N -0.312 119.370 119.800 -0.196 0.000 2.488 20 Q HA -0.101 4.238 4.340 -0.002 0.000 0.211 20 Q C 1.571 177.477 176.000 -0.157 0.000 0.967 20 Q CA 0.606 56.298 55.803 -0.185 0.000 0.926 20 Q CB 0.136 28.798 28.738 -0.127 0.000 0.992 20 Q HN 0.438 nan 8.270 nan 0.000 0.506 21 K N 0.746 121.043 120.400 -0.171 0.000 2.404 21 K HA 0.018 4.337 4.320 -0.002 0.000 0.194 21 K C 0.183 176.668 176.600 -0.191 0.000 1.023 21 K CA -0.032 56.173 56.287 -0.137 0.000 1.094 21 K CB 0.294 32.729 32.500 -0.109 0.000 0.841 21 K HN 0.215 nan 8.250 nan 0.000 0.523 22 D N 2.016 122.289 120.400 -0.211 0.000 2.455 22 D HA -0.059 4.580 4.640 -0.002 0.000 0.241 22 D C 0.547 176.915 176.300 0.113 0.000 1.138 22 D CA 0.643 54.600 54.000 -0.072 0.000 0.877 22 D CB 1.162 41.977 40.800 0.024 0.000 1.187 22 D HN 0.147 nan 8.370 nan 0.000 0.451 23 T N 0.582 115.256 114.554 0.202 0.000 3.145 23 T HA 0.324 4.673 4.350 -0.002 0.000 0.255 23 T C 0.845 175.526 174.700 -0.031 0.000 1.039 23 T CA -0.553 61.634 62.100 0.145 0.000 0.928 23 T CB 0.410 69.389 68.868 0.185 0.000 1.029 23 T HN 0.299 nan 8.240 nan 0.000 0.554 24 G N 0.857 109.462 108.800 -0.324 0.000 2.504 24 G HA2 0.564 4.523 3.960 -0.002 0.000 0.288 24 G HA3 0.564 4.523 3.960 -0.002 0.000 0.288 24 G C -0.875 173.601 174.900 -0.707 0.000 1.182 24 G CA -0.956 43.575 45.100 -0.948 0.000 0.894 24 G HN 0.379 nan 8.290 nan 0.000 0.521 25 K N 0.179 120.226 120.400 -0.587 0.000 2.323 25 K HA 0.431 4.750 4.320 -0.002 0.000 0.259 25 K C -0.742 175.622 176.600 -0.393 0.000 0.947 25 K CA -0.643 55.377 56.287 -0.445 0.000 0.819 25 K CB 2.564 34.916 32.500 -0.246 0.000 1.109 25 K HN 0.216 nan 8.250 nan 0.000 0.429 26 V N 2.222 121.921 119.914 -0.360 0.000 2.530 26 V HA 0.196 4.316 4.120 -0.002 0.000 0.282 26 V C -0.107 175.922 176.094 -0.109 0.000 1.048 26 V CA -0.121 62.058 62.300 -0.201 0.000 0.997 26 V CB 1.320 33.070 31.823 -0.123 0.000 0.987 26 V HN 0.727 nan 8.190 nan 0.000 0.477 27 S N 2.886 118.543 115.700 -0.071 0.000 2.614 27 S HA 0.709 5.178 4.470 -0.002 0.000 0.288 27 S C 0.584 175.177 174.600 -0.012 0.000 1.137 27 S CA 0.138 58.316 58.200 -0.037 0.000 0.992 27 S CB 1.544 64.722 63.200 -0.036 0.000 1.026 27 S HN 1.486 nan 8.310 nan 0.000 0.486 28 G N 3.301 112.101 108.800 0.000 0.000 2.629 28 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.313 28 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.313 28 G C -0.294 174.622 174.900 0.026 0.000 1.217 28 G CA 0.719 45.827 45.100 0.014 0.000 0.994 28 G HN 0.698 nan 8.290 nan 0.000 0.549 29 D N 1.489 121.911 120.400 0.035 0.000 2.643 29 D HA 0.368 5.007 4.640 -0.002 0.000 0.244 29 D C 0.058 176.394 176.300 0.060 0.000 1.257 29 D CA 0.476 54.507 54.000 0.053 0.000 0.831 29 D CB 0.494 41.329 40.800 0.058 0.000 1.043 29 D HN 0.265 nan 8.370 nan 0.000 0.488 30 T N 0.171 114.748 114.554 0.038 0.000 2.861 30 T HA 0.361 4.710 4.350 -0.002 0.000 0.287 30 T C -0.082 174.612 174.700 -0.010 0.000 1.003 30 T CA -0.473 61.651 62.100 0.040 0.000 0.977 30 T CB 2.884 71.772 68.868 0.034 0.000 0.996 30 T HN -0.269 nan 8.240 nan 0.000 0.448 31 V N 3.430 123.342 119.914 -0.004 0.000 2.357 31 V HA 0.443 4.562 4.120 -0.002 0.000 0.284 31 V C 0.193 176.176 176.094 -0.185 0.000 1.018 31 V CA -0.639 61.568 62.300 -0.156 0.000 0.841 31 V CB 1.488 33.230 31.823 -0.134 0.000 0.991 31 V HN 0.976 nan 8.190 nan 0.000 0.437 32 T N 5.327 119.711 114.554 -0.283 0.000 2.767 32 T HA 0.608 4.957 4.350 -0.002 0.000 0.284 32 T C -0.754 173.753 174.700 -0.322 0.000 0.973 32 T CA -0.109 61.889 62.100 -0.170 0.000 0.996 32 T CB 0.466 69.278 68.868 -0.094 0.000 0.927 32 T HN 0.416 nan 8.240 nan 0.000 0.456 33 Y N 1.538 121.824 120.300 -0.024 0.000 2.419 33 Y HA 0.611 5.162 4.550 0.002 0.000 0.328 33 Y C 0.883 176.770 175.900 -0.021 0.000 1.162 33 Y CA -0.714 57.372 58.100 -0.023 0.000 1.174 33 Y CB 1.651 40.103 38.460 -0.014 0.000 1.228 33 Y HN 0.707 nan 8.280 nan 0.000 0.473 34 S N 0.374 116.148 115.700 0.124 0.000 2.556 34 S HA 0.917 5.386 4.470 -0.002 0.000 0.271 34 S C -0.491 174.141 174.600 0.053 0.000 1.135 34 S CA -0.272 57.966 58.200 0.063 0.000 0.858 34 S CB 1.802 65.016 63.200 0.023 0.000 1.114 34 S HN 1.688 nan 8.310 nan 0.000 0.468 35 G N 1.559 110.376 108.800 0.029 0.000 2.497 35 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.686 35 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.686 35 G C -0.107 174.797 174.900 0.006 0.000 1.288 35 G CA -0.241 44.870 45.100 0.018 0.000 0.899 35 G HN 0.761 nan 8.290 nan 0.000 0.608 36 K N -0.718 119.681 120.400 -0.001 0.000 2.097 36 K HA 0.050 4.369 4.320 -0.002 0.000 0.205 36 K C 0.935 177.521 176.600 -0.023 0.000 1.050 36 K CA 1.721 58.001 56.287 -0.011 0.000 0.938 36 K CB -0.066 32.429 32.500 -0.007 0.000 0.718 36 K HN 0.503 nan 8.250 nan 0.000 0.442 37 T N 1.367 115.909 114.554 -0.020 0.000 2.861 37 T HA 0.406 4.755 4.350 -0.002 0.000 0.287 37 T C -0.741 173.950 174.700 -0.015 0.000 1.003 37 T CA -0.858 61.218 62.100 -0.040 0.000 0.977 37 T CB 2.072 70.913 68.868 -0.046 0.000 0.996 37 T HN 0.026 nan 8.240 nan 0.000 0.448 38 V N 0.345 120.238 119.914 -0.035 0.000 2.914 38 V HA 0.663 4.782 4.120 -0.002 0.000 0.314 38 V C -1.043 175.060 176.094 0.015 0.000 1.084 38 V CA -0.932 61.384 62.300 0.027 0.000 0.963 38 V CB 2.114 33.944 31.823 0.012 0.000 1.025 38 V HN 1.052 nan 8.190 nan 0.000 0.432 39 H N 1.730 120.784 119.070 -0.027 0.000 2.860 39 H HA 0.706 5.260 4.556 -0.004 0.000 0.312 39 H C -1.480 173.824 175.328 -0.041 0.000 0.995 39 H CA -0.710 55.295 56.048 -0.072 0.000 1.311 39 H CB 1.905 31.650 29.762 -0.029 0.000 1.478 39 H HN 0.728 nan 8.280 nan 0.000 0.508 40 V N 6.520 126.406 119.914 -0.047 0.000 2.432 40 V HA 0.154 4.273 4.120 -0.002 0.000 0.275 40 V C -0.168 175.793 176.094 -0.222 0.000 1.043 40 V CA -0.538 61.659 62.300 -0.172 0.000 0.925 40 V CB 1.338 32.963 31.823 -0.331 0.000 0.985 40 V HN 0.484 nan 8.190 nan 0.000 0.466 41 V N 4.749 124.526 119.914 -0.229 0.000 2.376 41 V HA 0.775 4.894 4.120 -0.002 0.000 0.287 41 V C 0.259 176.247 176.094 -0.177 0.000 1.015 41 V CA -0.470 61.672 62.300 -0.264 0.000 0.834 41 V CB 1.373 32.990 31.823 -0.344 0.000 1.001 41 V HN 0.955 nan 8.190 nan 0.000 0.428 42 A N 4.010 126.725 122.820 -0.176 0.000 2.340 42 A HA 1.015 5.334 4.320 -0.002 0.000 0.331 42 A C -0.120 177.513 177.584 0.081 0.000 1.140 42 A CA -0.267 51.733 52.037 -0.060 0.000 0.801 42 A CB 1.709 20.593 19.000 -0.193 0.000 1.234 42 A HN 1.334 nan 8.150 nan 0.000 0.469 43 A N 0.546 123.445 122.820 0.131 0.000 2.454 43 A HA 0.821 5.140 4.320 -0.002 0.000 0.302 43 A C -0.124 177.603 177.584 0.238 0.000 1.079 43 A CA -0.051 52.030 52.037 0.075 0.000 0.731 43 A CB 1.374 20.319 19.000 -0.091 0.000 1.299 43 A HN 2.233 nan 8.150 nan 0.000 0.413 44 A N 0.946 123.869 122.820 0.171 0.000 2.260 44 A HA 0.560 4.880 4.320 -0.002 0.000 0.312 44 A C 0.229 177.755 177.584 -0.097 0.000 1.321 44 A CA -0.062 51.977 52.037 0.002 0.000 0.928 44 A CB -0.630 18.354 19.000 -0.027 0.000 1.158 44 A HN 2.079 nan 8.150 nan 0.000 0.542 45 V N 3.447 123.268 119.914 -0.155 0.000 5.842 45 V HA -0.213 3.906 4.120 -0.002 0.000 0.251 45 V C 0.373 176.489 176.094 0.037 0.000 0.667 45 V CA 0.634 62.909 62.300 -0.042 0.000 0.844 45 V CB -2.172 29.669 31.823 0.029 0.000 0.924 45 V HN 0.752 nan 8.190 nan 0.000 0.443 46 L N 4.606 125.826 121.223 -0.005 0.000 2.452 46 L HA 0.358 4.697 4.340 -0.002 0.000 0.267 46 L C -1.524 175.491 176.870 0.242 0.000 1.188 46 L CA -1.610 53.266 54.840 0.059 0.000 0.821 46 L CB 0.563 42.600 42.059 -0.037 0.000 1.102 46 L HN 0.276 nan 8.230 nan 0.000 0.470 47 P HA 0.013 nan 4.420 nan 0.000 0.262 47 P C 0.646 178.050 177.300 0.173 0.000 1.182 47 P CA 0.823 64.016 63.100 0.154 0.000 0.761 47 P CB 0.606 32.363 31.700 0.094 0.000 0.795 48 G N 1.184 110.033 108.800 0.081 0.000 2.195 48 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.246 48 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.246 48 G C -0.135 174.631 174.900 -0.223 0.000 0.984 48 G CA -0.530 44.521 45.100 -0.081 0.000 0.633 48 G HN 0.410 nan 8.290 nan 0.000 0.525 49 F N 1.539 121.500 119.950 0.018 0.000 2.470 49 F HA 0.632 5.160 4.527 0.002 0.000 0.329 49 F C -1.822 173.990 175.800 0.020 0.000 1.072 49 F CA -2.341 55.667 58.000 0.013 0.000 0.989 49 F CB 1.633 40.637 39.000 0.007 0.000 1.193 49 F HN -0.171 nan 8.300 nan 0.000 0.481 50 P HA 0.083 nan 4.420 nan 0.000 0.275 50 P C -1.018 176.340 177.300 0.097 0.000 1.227 50 P CA -0.154 63.016 63.100 0.117 0.000 0.781 50 P CB 0.392 32.134 31.700 0.069 0.000 0.906 51 F N 4.674 124.592 119.950 -0.054 0.000 2.394 51 F HA 0.572 5.098 4.527 -0.002 0.000 0.340 51 F C -2.230 173.470 175.800 -0.167 0.000 1.105 51 F CA -2.354 55.559 58.000 -0.146 0.000 1.124 51 F CB 0.851 39.760 39.000 -0.151 0.000 1.145 51 F HN 0.213 nan 8.300 nan 0.000 0.505 52 P HA 0.483 nan 4.420 nan 0.000 0.301 52 P C -1.889 175.020 177.300 -0.652 0.000 1.337 52 P CA -0.473 61.848 63.100 -1.298 0.000 0.889 52 P CB 1.852 32.472 31.700 -1.800 0.000 1.050 53 S N 1.091 116.446 115.700 -0.575 0.000 2.588 53 S HA 0.707 5.176 4.470 -0.002 0.000 0.269 53 S C -1.249 173.108 174.600 -0.405 0.000 1.157 53 S CA -0.761 57.214 58.200 -0.375 0.000 0.824 53 S CB 0.665 63.779 63.200 -0.143 0.000 1.126 53 S HN 0.135 nan 8.310 nan 0.000 0.464 54 F N 0.826 120.771 119.950 -0.009 0.000 2.450 54 F HA 0.716 5.237 4.527 -0.010 0.000 0.332 54 F C 0.461 176.260 175.800 -0.002 0.000 1.093 54 F CA -0.433 57.621 58.000 0.090 0.000 1.003 54 F CB 1.642 40.855 39.000 0.355 0.000 1.151 54 F HN 0.562 nan 8.300 nan 0.000 0.474 55 E N 1.275 121.524 120.200 0.082 0.000 2.183 55 E HA 0.700 5.049 4.350 -0.002 0.000 0.271 55 E C -1.306 175.268 176.600 -0.044 0.000 0.919 55 E CA -0.535 55.770 56.400 -0.159 0.000 0.781 55 E CB 2.068 31.416 29.700 -0.588 0.000 1.140 55 E HN 0.279 nan 8.360 nan 0.000 0.402 56 V N 3.111 123.015 119.914 -0.017 0.000 2.623 56 V HA 0.231 4.350 4.120 -0.002 0.000 0.304 56 V C -0.353 175.786 176.094 0.075 0.000 1.054 56 V CA -0.814 61.498 62.300 0.020 0.000 0.882 56 V CB 1.385 33.243 31.823 0.059 0.000 1.002 56 V HN 0.955 nan 8.190 nan 0.000 0.424 57 H N 2.798 121.834 119.070 -0.057 0.000 2.713 57 H HA -0.210 4.344 4.556 -0.002 0.000 0.311 57 H C 0.881 176.195 175.328 -0.024 0.000 1.175 57 H CA 1.168 57.186 56.048 -0.050 0.000 1.143 57 H CB -0.835 28.890 29.762 -0.062 0.000 1.434 57 H HN 1.015 nan 8.280 nan 0.000 0.418 58 D N -1.528 118.864 120.400 -0.014 0.000 3.041 58 D HA -0.174 4.465 4.640 -0.002 0.000 0.220 58 D C -0.734 175.675 176.300 0.183 0.000 1.157 58 D CA 1.517 55.558 54.000 0.068 0.000 0.876 58 D CB -0.188 40.684 40.800 0.120 0.000 1.107 58 D HN 0.454 nan 8.370 nan 0.000 0.422 59 K N 0.386 120.839 120.400 0.088 0.000 2.259 59 K HA 0.380 4.699 4.320 -0.002 0.000 0.249 59 K C 0.049 176.697 176.600 0.080 0.000 0.942 59 K CA -0.752 55.628 56.287 0.156 0.000 0.816 59 K CB 1.693 34.273 32.500 0.134 0.000 1.155 59 K HN 0.053 nan 8.250 nan 0.000 0.428 60 K N 2.535 123.048 120.400 0.189 0.000 2.276 60 K HA 0.065 4.384 4.320 -0.002 0.000 0.285 60 K C -0.444 176.233 176.600 0.128 0.000 1.062 60 K CA -0.033 56.343 56.287 0.148 0.000 0.918 60 K CB 0.215 32.866 32.500 0.252 0.000 1.055 60 K HN 0.449 nan 8.250 nan 0.000 0.477 61 N N 2.870 121.669 118.700 0.164 0.000 2.698 61 N HA -0.146 4.593 4.740 -0.002 0.000 0.258 61 N C -2.485 173.152 175.510 0.212 0.000 0.978 61 N CA 0.658 53.836 53.050 0.214 0.000 0.777 61 N CB -1.094 37.390 38.487 -0.005 0.000 0.907 61 N HN 0.587 nan 8.380 nan 0.000 0.543 62 P HA 0.108 nan 4.420 nan 0.000 0.274 62 P C -0.067 177.392 177.300 0.266 0.000 1.237 62 P CA -0.052 63.170 63.100 0.204 0.000 0.793 62 P CB 0.696 32.497 31.700 0.168 0.000 0.977 63 T N 2.216 116.885 114.554 0.192 0.000 2.794 63 T HA 0.296 4.645 4.350 -0.002 0.000 0.296 63 T C 0.283 175.114 174.700 0.219 0.000 0.949 63 T CA -0.144 62.077 62.100 0.202 0.000 1.101 63 T CB -0.225 68.724 68.868 0.133 0.000 0.905 63 T HN 0.168 nan 8.240 nan 0.000 0.516 64 L N 3.932 125.321 121.223 0.278 0.000 2.264 64 L HA 0.435 4.774 4.340 -0.002 0.000 0.289 64 L C 0.501 177.523 176.870 0.253 0.000 1.044 64 L CA -0.580 54.445 54.840 0.308 0.000 0.807 64 L CB 0.938 43.180 42.059 0.304 0.000 1.192 64 L HN 0.517 nan 8.230 nan 0.000 0.425 65 Q N 3.812 123.763 119.800 0.252 0.000 2.368 65 Q HA 0.591 4.930 4.340 -0.002 0.000 0.256 65 Q C -1.071 175.062 176.000 0.222 0.000 0.980 65 Q CA -0.276 55.634 55.803 0.178 0.000 0.887 65 Q CB 1.596 30.399 28.738 0.109 0.000 1.221 65 Q HN 0.558 nan 8.270 nan 0.000 0.458 66 I N 5.437 126.089 120.570 0.137 0.000 2.509 66 I HA 0.411 4.580 4.170 -0.002 0.000 0.293 66 I C -2.299 173.829 176.117 0.019 0.000 1.020 66 I CA -2.726 58.617 61.300 0.071 0.000 1.088 66 I CB 2.178 40.156 38.000 -0.037 0.000 1.267 66 I HN 0.445 nan 8.210 nan 0.000 0.430 67 P HA 0.128 nan 4.420 nan 0.000 0.271 67 P C -0.590 176.682 177.300 -0.047 0.000 1.220 67 P CA -0.289 62.806 63.100 -0.008 0.000 0.768 67 P CB 0.666 32.364 31.700 -0.003 0.000 0.848 68 A N 3.374 126.174 122.820 -0.034 0.000 2.540 68 A HA 0.413 4.732 4.320 -0.002 0.000 0.239 68 A C 1.570 179.122 177.584 -0.054 0.000 1.061 68 A CA 0.911 52.919 52.037 -0.048 0.000 0.758 68 A CB -1.305 17.682 19.000 -0.021 0.000 0.991 68 A HN 0.868 nan 8.150 nan 0.000 0.502 69 G N 0.644 109.399 108.800 -0.075 0.000 2.213 69 G HA2 0.154 4.114 3.960 -0.002 0.000 0.236 69 G HA3 0.154 4.114 3.960 -0.002 0.000 0.236 69 G C 0.618 175.480 174.900 -0.062 0.000 0.991 69 G CA 0.425 45.491 45.100 -0.057 0.000 0.629 69 G HN 2.194 nan 8.290 nan 0.000 0.517 70 A N 0.275 123.037 122.820 -0.097 0.000 2.351 70 A HA 0.672 4.991 4.320 -0.002 0.000 0.257 70 A C 0.623 178.118 177.584 -0.148 0.000 1.087 70 A CA 1.093 53.069 52.037 -0.102 0.000 0.798 70 A CB 0.413 19.348 19.000 -0.108 0.000 1.033 70 A HN 0.717 nan 8.150 nan 0.000 0.488 71 T N 1.712 116.191 114.554 -0.125 0.000 2.771 71 T HA 0.446 4.795 4.350 -0.002 0.000 0.291 71 T C -0.264 174.289 174.700 -0.246 0.000 0.954 71 T CA -0.137 61.827 62.100 -0.227 0.000 1.045 71 T CB 0.678 69.462 68.868 -0.139 0.000 0.917 71 T HN 0.392 nan 8.240 nan 0.000 0.484 72 V N 4.540 124.272 119.914 -0.302 0.000 2.347 72 V HA 0.276 4.395 4.120 -0.002 0.000 0.280 72 V C -0.234 175.739 176.094 -0.202 0.000 1.021 72 V CA -0.956 61.218 62.300 -0.210 0.000 0.847 72 V CB 1.305 33.057 31.823 -0.118 0.000 0.990 72 V HN 0.786 nan 8.190 nan 0.000 0.444 73 D N 4.026 124.297 120.400 -0.216 0.000 2.313 73 D HA 0.400 5.039 4.640 -0.002 0.000 0.239 73 D C -0.317 175.831 176.300 -0.253 0.000 1.142 73 D CA 0.048 53.883 54.000 -0.274 0.000 0.847 73 D CB 2.004 42.584 40.800 -0.366 0.000 1.082 73 D HN 0.261 nan 8.370 nan 0.000 0.480 74 V N 2.726 122.340 119.914 -0.501 0.000 2.398 74 V HA 0.357 4.476 4.120 -0.002 0.000 0.286 74 V C 0.479 176.276 176.094 -0.494 0.000 1.026 74 V CA -0.502 61.426 62.300 -0.620 0.000 0.868 74 V CB 1.901 32.997 31.823 -1.211 0.000 0.982 74 V HN 0.444 nan 8.190 nan 0.000 0.443 75 T N 5.931 120.363 114.554 -0.204 0.000 2.771 75 T HA 0.540 4.889 4.350 -0.002 0.000 0.281 75 T C -0.868 173.784 174.700 -0.080 0.000 0.982 75 T CA -0.117 61.954 62.100 -0.049 0.000 0.978 75 T CB 0.728 69.651 68.868 0.091 0.000 0.930 75 T HN 0.450 nan 8.240 nan 0.000 0.447 76 F N 4.871 124.755 119.950 -0.110 0.000 2.467 76 F HA 0.710 5.229 4.527 -0.013 0.000 0.336 76 F C -1.303 174.633 175.800 0.226 0.000 1.123 76 F CA -1.715 56.249 58.000 -0.060 0.000 0.964 76 F CB 0.613 39.586 39.000 -0.044 0.000 1.136 76 F HN 0.424 nan 8.300 nan 0.000 0.447 77 I N 5.663 125.918 120.570 -0.525 0.000 2.433 77 I HA 0.282 4.451 4.170 -0.002 0.000 0.292 77 I C -0.572 175.197 176.117 -0.581 0.000 1.001 77 I CA -0.703 60.382 61.300 -0.358 0.000 1.119 77 I CB 1.926 39.816 38.000 -0.184 0.000 1.289 77 I HN 0.620 nan 8.210 nan 0.000 0.438 78 N N 4.311 122.826 118.700 -0.307 0.000 2.527 78 N HA 0.160 4.899 4.740 -0.002 0.000 0.236 78 N C 0.439 176.027 175.510 0.130 0.000 0.999 78 N CA -0.253 52.746 53.050 -0.086 0.000 0.935 78 N CB 0.866 39.381 38.487 0.047 0.000 1.132 78 N HN 0.768 nan 8.380 nan 0.000 0.511 79 T N -0.573 114.016 114.554 0.058 0.000 3.086 79 T HA 0.076 4.425 4.350 -0.002 0.000 0.250 79 T C 0.429 175.273 174.700 0.241 0.000 1.074 79 T CA -0.281 61.823 62.100 0.007 0.000 0.988 79 T CB -0.223 68.490 68.868 -0.258 0.000 0.988 79 T HN 0.282 nan 8.240 nan 0.000 0.530 80 N N 2.534 121.429 118.700 0.326 0.000 2.500 80 N HA 0.191 4.931 4.740 -0.002 0.000 0.236 80 N C -0.488 175.280 175.510 0.430 0.000 1.022 80 N CA -0.420 52.874 53.050 0.407 0.000 0.935 80 N CB 0.512 39.329 38.487 0.551 0.000 1.147 80 N HN 0.207 nan 8.380 nan 0.000 0.512 81 K N 1.894 122.496 120.400 0.336 0.000 2.511 81 K HA 0.101 4.420 4.320 -0.002 0.000 0.280 81 K C 0.917 177.620 176.600 0.172 0.000 1.008 81 K CA 0.972 57.387 56.287 0.212 0.000 1.050 81 K CB 0.231 32.820 32.500 0.149 0.000 0.889 81 K HN 0.844 nan 8.250 nan 0.000 0.484 82 G N 2.457 111.245 108.800 -0.020 0.000 2.176 82 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.253 82 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.253 82 G C -0.308 174.206 174.900 -0.644 0.000 0.979 82 G CA -0.249 44.650 45.100 -0.335 0.000 0.641 82 G HN 0.493 nan 8.290 nan 0.000 0.530 83 F N -0.547 119.395 119.950 -0.013 0.000 2.588 83 F HA 0.643 5.165 4.527 -0.008 0.000 0.310 83 F C 0.688 176.391 175.800 -0.162 0.000 1.082 83 F CA -0.353 57.565 58.000 -0.136 0.000 0.929 83 F CB 2.261 41.095 39.000 -0.277 0.000 1.254 83 F HN 0.154 nan 8.300 nan 0.000 0.455 84 G N 1.297 110.087 108.800 -0.017 0.000 4.829 84 G HA2 0.206 4.165 3.960 -0.002 0.000 0.320 84 G HA3 0.206 4.165 3.960 -0.002 0.000 0.320 84 G C -0.464 174.551 174.900 0.193 0.000 1.445 84 G CA -0.357 44.757 45.100 0.024 0.000 1.151 84 G HN 0.576 nan 8.290 nan 0.000 0.572 85 H N 1.283 120.583 119.070 0.384 0.000 2.852 85 H HA 0.095 4.647 4.556 -0.007 0.000 0.362 85 H C -0.019 175.662 175.328 0.589 0.000 1.122 85 H CA 0.632 56.967 56.048 0.479 0.000 1.419 85 H CB 1.462 31.521 29.762 0.494 0.000 1.401 85 H HN 0.575 nan 8.280 nan 0.000 0.609 86 D N 0.405 121.171 120.400 0.610 0.000 2.449 86 D HA 0.320 4.959 4.640 -0.002 0.000 0.250 86 D C -1.042 175.342 176.300 0.140 0.000 1.050 86 D CA -0.927 53.292 54.000 0.366 0.000 1.024 86 D CB 1.140 41.949 40.800 0.015 0.000 1.218 86 D HN 0.398 nan 8.370 nan 0.000 0.566 87 F N 0.201 119.962 119.950 -0.316 0.000 2.716 87 F HA 0.311 4.825 4.527 -0.021 0.000 0.354 87 F C -1.717 173.888 175.800 -0.325 0.000 1.168 87 F CA -0.605 57.087 58.000 -0.512 0.000 1.045 87 F CB 1.193 39.520 39.000 -1.122 0.000 1.311 87 F HN 0.069 nan 8.300 nan 0.000 0.477 88 D N 7.072 127.208 120.400 -0.439 0.000 2.505 88 D HA 0.438 5.077 4.640 -0.002 0.000 0.249 88 D C -0.355 175.685 176.300 -0.433 0.000 1.082 88 D CA -0.150 53.627 54.000 -0.372 0.000 0.839 88 D CB 2.999 43.638 40.800 -0.268 0.000 1.317 88 D HN 0.389 nan 8.370 nan 0.000 0.497 89 I N 1.139 121.465 120.570 -0.406 0.000 2.353 89 I HA 0.317 4.486 4.170 -0.002 0.000 0.293 89 I C 0.621 176.629 176.117 -0.181 0.000 0.992 89 I CA -0.120 60.957 61.300 -0.372 0.000 1.268 89 I CB 1.812 39.400 38.000 -0.687 0.000 1.387 89 I HN 0.133 nan 8.210 nan 0.000 0.478 90 T N 3.923 118.488 114.554 0.018 0.000 2.843 90 T HA 0.320 4.669 4.350 -0.002 0.000 0.302 90 T C 0.376 175.256 174.700 0.300 0.000 1.232 90 T CA -0.689 61.492 62.100 0.135 0.000 1.009 90 T CB 1.778 70.683 68.868 0.062 0.000 1.254 90 T HN 0.633 nan 8.240 nan 0.000 0.504 91 K N 0.570 121.110 120.400 0.232 0.000 2.365 91 K HA 0.155 4.474 4.320 -0.002 0.000 0.197 91 K C 0.794 177.513 176.600 0.198 0.000 1.042 91 K CA 0.041 56.419 56.287 0.152 0.000 0.987 91 K CB 0.162 32.677 32.500 0.024 0.000 0.779 91 K HN 0.178 nan 8.250 nan 0.000 0.484 92 K N 2.153 122.641 120.400 0.147 0.000 2.412 92 K HA 0.056 4.375 4.320 -0.002 0.000 0.284 92 K C -0.057 176.490 176.600 -0.089 0.000 1.046 92 K CA 0.233 56.547 56.287 0.045 0.000 0.999 92 K CB 0.751 33.286 32.500 0.058 0.000 0.941 92 K HN 0.136 nan 8.250 nan 0.000 0.474 93 G N 4.809 113.354 108.800 -0.426 0.000 2.531 93 G HA2 0.462 4.421 3.960 -0.002 0.000 0.313 93 G HA3 0.462 4.421 3.960 -0.002 0.000 0.313 93 G C -2.536 171.572 174.900 -1.319 0.000 1.238 93 G CA -1.111 43.314 45.100 -1.126 0.000 0.994 93 G HN 0.432 nan 8.290 nan 0.000 0.493 94 P HA 0.285 nan 4.420 nan 0.000 0.274 94 P C -2.273 174.588 177.300 -0.732 0.000 1.246 94 P CA -1.036 61.191 63.100 -1.454 0.000 0.795 94 P CB 0.164 31.215 31.700 -1.081 0.000 1.006 95 P HA 0.261 nan 4.420 nan 0.000 0.276 95 P C -1.106 175.808 177.300 -0.644 0.000 1.244 95 P CA -0.083 62.706 63.100 -0.519 0.000 0.801 95 P CB 0.408 31.977 31.700 -0.219 0.000 1.006 96 Y N -0.190 119.973 120.300 -0.228 0.000 2.361 96 Y HA 0.498 5.052 4.550 0.006 0.000 0.332 96 Y C 1.140 176.991 175.900 -0.082 0.000 1.101 96 Y CA -0.931 57.063 58.100 -0.176 0.000 1.137 96 Y CB 1.350 39.694 38.460 -0.193 0.000 1.207 96 Y HN 0.452 nan 8.280 nan 0.000 0.463 97 A N 1.664 124.543 122.820 0.098 0.000 2.386 97 A HA 0.216 4.535 4.320 -0.002 0.000 0.246 97 A C 1.147 178.782 177.584 0.084 0.000 1.089 97 A CA -0.384 51.691 52.037 0.063 0.000 0.790 97 A CB 0.064 19.090 19.000 0.042 0.000 1.042 97 A HN 0.794 nan 8.150 nan 0.000 0.497 98 V N 0.546 120.500 119.914 0.067 0.000 2.392 98 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 98 V C 1.212 177.345 176.094 0.066 0.000 1.059 98 V CA 1.739 64.083 62.300 0.073 0.000 1.051 98 V CB -0.659 31.201 31.823 0.061 0.000 0.658 98 V HN 0.695 nan 8.190 nan 0.000 0.455 99 M N 0.747 120.380 119.600 0.054 0.000 2.060 99 M HA 0.357 4.836 4.480 -0.002 0.000 0.342 99 M C -2.613 173.717 176.300 0.050 0.000 1.031 99 M CA -1.644 53.686 55.300 0.051 0.000 0.981 99 M CB 1.506 34.132 32.600 0.043 0.000 1.376 99 M HN 0.008 nan 8.290 nan 0.000 0.397 100 P HA 0.041 nan 4.420 nan 0.000 0.266 100 P C -0.633 176.690 177.300 0.037 0.000 1.195 100 P CA -0.204 62.928 63.100 0.054 0.000 0.768 100 P CB 0.603 32.290 31.700 -0.021 0.000 0.838 101 V N 4.739 124.683 119.914 0.049 0.000 2.220 101 V HA 0.179 4.298 4.120 -0.002 0.000 0.265 101 V C 1.123 177.235 176.094 0.030 0.000 1.078 101 V CA -0.059 62.258 62.300 0.028 0.000 0.872 101 V CB -0.223 31.612 31.823 0.019 0.000 1.121 101 V HN 0.540 nan 8.190 nan 0.000 0.460 102 I N -2.310 118.269 120.570 0.014 0.000 4.025 102 I HA 0.470 4.639 4.170 -0.002 0.000 0.336 102 I C 0.094 176.213 176.117 0.003 0.000 1.390 102 I CA -0.306 61.003 61.300 0.015 0.000 1.099 102 I CB 0.384 38.372 38.000 -0.020 0.000 1.049 102 I HN 0.232 nan 8.210 nan 0.000 0.394 103 D N 4.399 124.798 120.400 -0.002 0.000 2.400 103 D HA 0.227 4.866 4.640 -0.002 0.000 0.238 103 D C -2.049 174.259 176.300 0.014 0.000 1.157 103 D CA -0.689 53.310 54.000 -0.002 0.000 0.889 103 D CB 0.462 41.260 40.800 -0.004 0.000 1.199 103 D HN 0.184 nan 8.370 nan 0.000 0.436 104 P HA 0.264 nan 4.420 nan 0.000 0.279 104 P C -0.249 177.055 177.300 0.006 0.000 1.239 104 P CA -0.309 62.799 63.100 0.014 0.000 0.789 104 P CB 0.577 32.296 31.700 0.032 0.000 0.933 105 I N 2.685 123.234 120.570 -0.034 0.000 2.337 105 I HA -0.005 4.164 4.170 -0.002 0.000 0.291 105 I C 1.730 177.797 176.117 -0.084 0.000 1.046 105 I CA -0.326 60.925 61.300 -0.082 0.000 1.324 105 I CB 1.169 39.089 38.000 -0.133 0.000 1.409 105 I HN 0.221 nan 8.210 nan 0.000 0.494 106 V N 3.810 123.674 119.914 -0.083 0.000 2.871 106 V HA 0.369 4.489 4.120 -0.002 0.000 0.256 106 V C 0.764 176.756 176.094 -0.171 0.000 1.082 106 V CA 0.915 63.190 62.300 -0.041 0.000 1.105 106 V CB -0.471 31.419 31.823 0.112 0.000 0.713 106 V HN 0.775 nan 8.190 nan 0.000 0.473 107 A N -1.889 120.708 122.820 -0.372 0.000 2.590 107 A HA 0.817 5.136 4.320 -0.002 0.000 0.296 107 A C -0.251 176.948 177.584 -0.641 0.000 1.050 107 A CA 0.073 51.820 52.037 -0.483 0.000 0.697 107 A CB 0.752 19.413 19.000 -0.565 0.000 1.277 107 A HN 1.797 nan 8.150 nan 0.000 0.411 108 G N -0.579 107.639 108.800 -0.970 0.000 2.343 108 G HA2 0.690 4.649 3.960 -0.002 0.000 0.289 108 G HA3 0.690 4.649 3.960 -0.002 0.000 0.289 108 G C -0.394 174.077 174.900 -0.714 0.000 1.295 108 G CA 0.832 45.391 45.100 -0.901 0.000 0.869 108 G HN 2.283 nan 8.290 nan 0.000 0.522 109 T N -2.004 112.346 114.554 -0.341 0.000 2.940 109 T HA 0.821 5.171 4.350 -0.002 0.000 0.288 109 T C 0.906 175.583 174.700 -0.038 0.000 1.045 109 T CA 0.504 62.529 62.100 -0.125 0.000 1.018 109 T CB 1.584 70.565 68.868 0.188 0.000 1.151 109 T HN 1.849 nan 8.240 nan 0.000 0.529 110 G N -0.198 108.669 108.800 0.112 0.000 2.535 110 G HA2 0.522 4.481 3.960 -0.002 0.000 0.282 110 G HA3 0.522 4.481 3.960 -0.002 0.000 0.282 110 G C -0.770 174.241 174.900 0.184 0.000 1.350 110 G CA -0.995 44.136 45.100 0.052 0.000 1.039 110 G HN 0.582 nan 8.290 nan 0.000 0.509 111 F N 0.660 120.762 119.950 0.253 0.000 2.484 111 F HA 0.302 4.870 4.527 0.068 0.000 0.360 111 F C 1.492 177.260 175.800 -0.054 0.000 1.101 111 F CA -0.477 57.609 58.000 0.144 0.000 1.251 111 F CB 0.863 39.894 39.000 0.051 0.000 1.132 111 F HN 0.370 nan 8.300 nan 0.000 0.570 112 S N 3.225 118.859 115.700 -0.111 0.000 2.617 112 S HA 0.551 5.020 4.470 -0.002 0.000 0.269 112 S C -2.733 171.530 174.600 -0.562 0.000 1.292 112 S CA -1.511 56.063 58.200 -1.043 0.000 1.010 112 S CB 0.811 63.537 63.200 -0.789 0.000 0.944 112 S HN 0.263 nan 8.310 nan 0.000 0.536 113 P HA 0.229 nan 4.420 nan 0.000 0.271 113 P C -0.660 176.544 177.300 -0.160 0.000 1.218 113 P CA -0.552 62.374 63.100 -0.291 0.000 0.780 113 P CB 0.286 31.851 31.700 -0.225 0.000 0.901 114 V N 5.092 124.945 119.914 -0.100 0.000 2.637 114 V HA 0.103 4.222 4.120 -0.002 0.000 0.296 114 V C -1.803 174.262 176.094 -0.048 0.000 1.046 114 V CA -1.180 61.090 62.300 -0.051 0.000 1.066 114 V CB -0.281 31.495 31.823 -0.078 0.000 0.968 114 V HN 0.588 nan 8.190 nan 0.000 0.483 115 P HA 0.209 nan 4.420 nan 0.000 0.266 115 P C -0.590 176.619 177.300 -0.151 0.000 1.195 115 P CA 0.038 63.078 63.100 -0.099 0.000 0.768 115 P CB 0.331 32.005 31.700 -0.044 0.000 0.838 116 K N 0.223 120.496 120.400 -0.211 0.000 2.571 116 K HA 0.322 4.641 4.320 -0.002 0.000 0.289 116 K C -0.991 175.503 176.600 -0.177 0.000 1.028 116 K CA -0.766 55.426 56.287 -0.158 0.000 0.895 116 K CB 0.611 33.050 32.500 -0.101 0.000 1.534 116 K HN 0.129 nan 8.250 nan 0.000 0.421 117 D N 0.168 120.496 120.400 -0.120 0.000 2.782 117 D HA -0.208 4.431 4.640 -0.002 0.000 0.231 117 D C 0.846 177.074 176.300 -0.121 0.000 1.163 117 D CA 2.220 56.162 54.000 -0.096 0.000 0.680 117 D CB -1.422 39.337 40.800 -0.068 0.000 1.062 117 D HN 1.110 nan 8.370 nan 0.000 0.425 118 G N -0.839 107.853 108.800 -0.180 0.000 2.166 118 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.260 118 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.260 118 G C 0.286 174.978 174.900 -0.346 0.000 0.986 118 G CA 0.960 45.936 45.100 -0.207 0.000 0.683 118 G HN 0.499 nan 8.290 nan 0.000 0.527 119 K N -0.970 119.169 120.400 -0.436 0.000 2.267 119 K HA 0.731 5.050 4.320 -0.002 0.000 0.246 119 K C -0.924 175.337 176.600 -0.565 0.000 0.954 119 K CA -0.759 55.316 56.287 -0.353 0.000 0.824 119 K CB 1.366 33.809 32.500 -0.095 0.000 1.167 119 K HN 0.043 nan 8.250 nan 0.000 0.431 120 F N -0.362 119.634 119.950 0.077 0.000 2.532 120 F HA 0.383 4.906 4.527 -0.006 0.000 0.321 120 F C 0.831 176.719 175.800 0.148 0.000 1.089 120 F CA -0.890 57.160 58.000 0.082 0.000 0.926 120 F CB 1.892 40.931 39.000 0.065 0.000 1.168 120 F HN 0.527 nan 8.300 nan 0.000 0.459 121 G N 1.376 110.345 108.800 0.281 0.000 2.395 121 G HA2 0.461 4.420 3.960 -0.002 0.000 0.283 121 G HA3 0.461 4.420 3.960 -0.002 0.000 0.283 121 G C -1.741 173.431 174.900 0.454 0.000 1.178 121 G CA -0.238 45.039 45.100 0.295 0.000 0.837 121 G HN 0.686 nan 8.290 nan 0.000 0.518 122 Y N -1.000 119.543 120.300 0.405 0.000 2.625 122 Y HA 0.841 5.395 4.550 0.006 0.000 0.338 122 Y C -0.487 175.584 175.900 0.286 0.000 1.123 122 Y CA -1.350 56.946 58.100 0.326 0.000 1.046 122 Y CB 1.664 40.194 38.460 0.117 0.000 1.299 122 Y HN 0.702 nan 8.280 nan 0.000 0.464 123 T N 0.898 115.549 114.554 0.162 0.000 2.821 123 T HA 0.541 4.890 4.350 -0.002 0.000 0.306 123 T C -2.038 172.692 174.700 0.050 0.000 1.313 123 T CA -0.968 61.038 62.100 -0.156 0.000 1.012 123 T CB 1.365 69.859 68.868 -0.625 0.000 1.298 123 T HN 0.842 nan 8.240 nan 0.000 0.502 124 N N 1.200 119.890 118.700 -0.016 0.000 2.314 124 N HA 0.764 5.503 4.740 -0.002 0.000 0.294 124 N C -1.275 174.246 175.510 0.020 0.000 1.029 124 N CA -0.722 52.312 53.050 -0.026 0.000 0.845 124 N CB 1.592 40.069 38.487 -0.016 0.000 1.321 124 N HN 0.563 nan 8.380 nan 0.000 0.481 125 F N -1.714 118.185 119.950 -0.085 0.000 2.626 125 F HA 0.728 5.282 4.527 0.045 0.000 0.311 125 F C -0.898 174.865 175.800 -0.062 0.000 1.088 125 F CA -0.875 57.076 58.000 -0.082 0.000 0.949 125 F CB 1.266 40.210 39.000 -0.093 0.000 1.322 125 F HN 0.113 nan 8.300 nan 0.000 0.461 126 T N 1.506 116.149 114.554 0.148 0.000 2.855 126 T HA 0.394 4.744 4.350 -0.002 0.000 0.281 126 T C -2.105 172.703 174.700 0.181 0.000 1.007 126 T CA -0.206 61.904 62.100 0.017 0.000 1.009 126 T CB 1.271 70.110 68.868 -0.048 0.000 0.983 126 T HN 0.706 nan 8.240 nan 0.000 0.455 127 W N 2.750 123.927 121.300 -0.205 0.000 2.883 127 W HA 0.505 5.174 4.660 0.016 0.000 0.335 127 W C -1.453 174.861 176.519 -0.342 0.000 1.083 127 W CA -1.223 56.039 57.345 -0.139 0.000 1.233 127 W CB 0.853 30.295 29.460 -0.029 0.000 1.412 127 W HN 0.722 nan 8.180 nan 0.000 0.490 128 H N 5.829 124.796 119.070 -0.173 0.000 2.539 128 H HA 0.333 4.887 4.556 -0.003 0.000 0.247 128 H C -1.943 173.047 175.328 -0.563 0.000 1.363 128 H CA -1.439 54.412 56.048 -0.328 0.000 1.371 128 H CB 0.401 30.091 29.762 -0.120 0.000 1.438 128 H HN 0.041 nan 8.280 nan 0.000 0.523 129 P HA 0.072 nan 4.420 nan 0.000 0.274 129 P C -0.045 177.062 177.300 -0.323 0.000 1.237 129 P CA -0.444 62.084 63.100 -0.953 0.000 0.793 129 P CB 1.285 31.973 31.700 -1.686 0.000 0.977 130 T N -2.263 112.257 114.554 -0.056 0.000 2.895 130 T HA 0.638 4.987 4.350 -0.002 0.000 0.283 130 T C 0.269 175.048 174.700 0.131 0.000 1.014 130 T CA -0.900 61.228 62.100 0.046 0.000 1.037 130 T CB 1.030 69.956 68.868 0.095 0.000 1.006 130 T HN 0.534 nan 8.240 nan 0.000 0.468 131 A N 1.449 124.310 122.820 0.069 0.000 2.565 131 A HA 0.586 4.905 4.320 -0.002 0.000 0.237 131 A C 1.041 178.677 177.584 0.085 0.000 1.053 131 A CA 0.508 52.590 52.037 0.075 0.000 0.755 131 A CB -0.959 18.059 19.000 0.030 0.000 0.980 131 A HN 1.973 nan 8.150 nan 0.000 0.506 132 G N 0.103 108.947 108.800 0.073 0.000 2.359 132 G HA2 0.449 4.408 3.960 -0.002 0.000 0.293 132 G HA3 0.449 4.408 3.960 -0.002 0.000 0.293 132 G C -0.757 174.069 174.900 -0.123 0.000 1.300 132 G CA -0.189 44.857 45.100 -0.089 0.000 0.888 132 G HN 0.946 nan 8.290 nan 0.000 0.541 133 T N 0.913 115.307 114.554 -0.267 0.000 2.767 133 T HA 0.701 5.050 4.350 -0.002 0.000 0.284 133 T C -1.015 173.424 174.700 -0.436 0.000 0.973 133 T CA 0.180 62.144 62.100 -0.227 0.000 0.996 133 T CB 0.682 69.453 68.868 -0.161 0.000 0.927 133 T HN 0.389 nan 8.240 nan 0.000 0.456 134 Y N 1.015 121.201 120.300 -0.190 0.000 2.693 134 Y HA 0.677 5.226 4.550 -0.001 0.000 0.331 134 Y C -0.816 174.761 175.900 -0.537 0.000 1.092 134 Y CA -1.275 56.741 58.100 -0.141 0.000 1.131 134 Y CB 1.506 40.029 38.460 0.105 0.000 1.318 134 Y HN 0.541 nan 8.280 nan 0.000 0.510 135 Y N -0.359 120.074 120.300 0.222 0.000 2.492 135 Y HA 0.415 4.962 4.550 -0.005 0.000 0.346 135 Y C -1.201 174.664 175.900 -0.058 0.000 0.997 135 Y CA -1.613 56.531 58.100 0.073 0.000 1.025 135 Y CB 1.471 39.979 38.460 0.080 0.000 1.263 135 Y HN 0.439 nan 8.280 nan 0.000 0.454 136 Y N 0.136 120.381 120.300 -0.092 0.000 2.330 136 Y HA 0.858 5.404 4.550 -0.007 0.000 0.336 136 Y C -1.211 174.453 175.900 -0.392 0.000 1.036 136 Y CA -1.520 56.228 58.100 -0.586 0.000 1.125 136 Y CB 0.761 38.540 38.460 -1.135 0.000 1.194 136 Y HN 0.302 nan 8.280 nan 0.000 0.469 137 V N 3.519 123.227 119.914 -0.343 0.000 2.925 137 V HA 0.371 4.490 4.120 -0.002 0.000 0.311 137 V C -0.742 175.367 176.094 0.024 0.000 1.104 137 V CA -1.122 61.095 62.300 -0.139 0.000 0.954 137 V CB 1.932 33.514 31.823 -0.402 0.000 1.022 137 V HN 1.110 nan 8.190 nan 0.000 0.427 138 C N 2.576 121.999 119.300 0.204 0.000 2.341 138 C HA 0.447 4.906 4.460 -0.002 0.000 0.338 138 C C 1.177 176.223 174.990 0.093 0.000 1.257 138 C CA -0.137 59.016 59.018 0.225 0.000 1.883 138 C CB 0.972 28.872 27.740 0.266 0.000 2.334 138 C HN 1.023 nan 8.230 nan 0.000 0.524 139 Q N 3.393 123.270 119.800 0.127 0.000 2.319 139 Q HA 0.261 4.600 4.340 -0.002 0.000 0.202 139 Q C 0.025 176.158 176.000 0.221 0.000 0.896 139 Q CA 0.074 55.954 55.803 0.129 0.000 0.942 139 Q CB 0.267 29.052 28.738 0.078 0.000 1.083 139 Q HN 0.756 nan 8.270 nan 0.000 0.510 140 I N 3.590 124.254 120.570 0.157 0.000 2.741 140 I HA -0.013 4.156 4.170 -0.002 0.000 0.288 140 I C -2.080 173.917 176.117 -0.201 0.000 1.192 140 I CA -1.687 59.500 61.300 -0.189 0.000 1.426 140 I CB 0.208 37.792 38.000 -0.695 0.000 1.367 140 I HN -0.188 nan 8.210 nan 0.000 0.563 141 P HA -0.057 nan 4.420 nan 0.000 0.260 141 P C 0.824 178.169 177.300 0.075 0.000 1.172 141 P CA 0.976 64.077 63.100 0.002 0.000 0.760 141 P CB 0.454 32.155 31.700 0.003 0.000 0.773 142 G N 2.155 111.029 108.800 0.125 0.000 2.241 142 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.244 142 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.244 142 G C 1.135 176.185 174.900 0.249 0.000 0.998 142 G CA 0.262 45.474 45.100 0.187 0.000 0.621 142 G HN 0.640 nan 8.290 nan 0.000 0.519 143 H N 0.338 119.434 119.070 0.043 0.000 2.299 143 H HA 0.135 4.692 4.556 0.003 0.000 0.302 143 H C 3.089 178.411 175.328 -0.010 0.000 1.078 143 H CA 1.278 57.305 56.048 -0.036 0.000 1.323 143 H CB 0.027 29.761 29.762 -0.047 0.000 1.381 143 H HN 0.557 nan 8.280 nan 0.000 0.498 144 A N 1.293 124.211 122.820 0.164 0.000 1.933 144 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 144 A C 2.538 180.294 177.584 0.288 0.000 1.175 144 A CA 1.268 53.402 52.037 0.162 0.000 0.628 144 A CB -0.727 18.183 19.000 -0.151 0.000 0.814 144 A HN 0.460 nan 8.150 nan 0.000 0.444 145 A N -0.391 122.554 122.820 0.208 0.000 2.070 145 A HA -0.020 4.299 4.320 -0.002 0.000 0.220 145 A C 1.978 179.662 177.584 0.166 0.000 1.159 145 A CA 2.037 54.185 52.037 0.184 0.000 0.656 145 A CB -0.876 18.203 19.000 0.131 0.000 0.800 145 A HN 0.782 nan 8.150 nan 0.000 0.453 146 T N -5.389 109.247 114.554 0.137 0.000 3.174 146 T HA 0.483 4.832 4.350 -0.002 0.000 0.269 146 T C 1.001 175.719 174.700 0.030 0.000 1.017 146 T CA 0.843 62.989 62.100 0.076 0.000 0.899 146 T CB 0.336 69.230 68.868 0.042 0.000 1.077 146 T HN 1.524 nan 8.240 nan 0.000 0.552 147 G N 1.717 110.587 108.800 0.118 0.000 2.192 147 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.193 147 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.193 147 G C 0.059 174.844 174.900 -0.192 0.000 0.999 147 G CA -0.128 44.950 45.100 -0.035 0.000 0.659 147 G HN 0.571 nan 8.290 nan 0.000 0.503 148 M N 1.374 120.944 119.600 -0.049 0.000 3.237 148 M HA 0.595 5.074 4.480 -0.002 0.000 0.266 148 M C -0.146 176.261 176.300 0.177 0.000 1.456 148 M CA -0.302 54.910 55.300 -0.146 0.000 1.593 148 M CB -0.723 31.689 32.600 -0.312 0.000 1.129 148 M HN 0.517 nan 8.290 nan 0.000 0.547 149 F N -0.312 119.676 119.950 0.063 0.000 2.770 149 F HA 0.891 5.415 4.527 -0.005 0.000 0.313 149 F C -0.838 174.825 175.800 -0.229 0.000 1.154 149 F CA -0.837 57.136 58.000 -0.045 0.000 0.923 149 F CB 0.391 39.346 39.000 -0.075 0.000 1.301 149 F HN 0.164 nan 8.300 nan 0.000 0.449 150 G N 0.824 109.244 108.800 -0.633 0.000 2.682 150 G HA2 0.552 4.511 3.960 -0.002 0.000 0.290 150 G HA3 0.552 4.511 3.960 -0.002 0.000 0.290 150 G C -2.507 172.178 174.900 -0.359 0.000 1.425 150 G CA -1.236 43.453 45.100 -0.685 0.000 0.807 150 G HN 0.863 nan 8.290 nan 0.000 0.482 151 K N -0.263 120.144 120.400 0.011 0.000 2.156 151 K HA 0.722 5.042 4.320 -0.002 0.000 0.254 151 K C -0.891 175.790 176.600 0.136 0.000 0.950 151 K CA -0.727 55.558 56.287 -0.004 0.000 0.849 151 K CB 1.320 33.837 32.500 0.027 0.000 1.100 151 K HN 0.350 nan 8.250 nan 0.000 0.434 152 I N 3.687 124.300 120.570 0.071 0.000 2.447 152 I HA 0.235 4.404 4.170 -0.002 0.000 0.287 152 I C -0.958 175.262 176.117 0.172 0.000 1.023 152 I CA -1.181 60.250 61.300 0.219 0.000 1.083 152 I CB 2.065 40.273 38.000 0.348 0.000 1.245 152 I HN 0.237 nan 8.210 nan 0.000 0.434 153 V N 7.181 127.187 119.914 0.154 0.000 2.347 153 V HA 0.308 4.427 4.120 -0.002 0.000 0.280 153 V C 0.002 176.178 176.094 0.136 0.000 1.021 153 V CA -0.665 61.706 62.300 0.118 0.000 0.847 153 V CB 1.751 33.617 31.823 0.072 0.000 0.990 153 V HN 0.402 nan 8.190 nan 0.000 0.444 154 V N 7.192 127.203 119.914 0.162 0.000 2.333 154 V HA 0.554 4.673 4.120 -0.002 0.000 0.274 154 V C 0.207 176.338 176.094 0.062 0.000 1.028 154 V CA -0.372 61.987 62.300 0.099 0.000 0.851 154 V CB 0.888 32.774 31.823 0.105 0.000 1.000 154 V HN 1.017 nan 8.190 nan 0.000 0.456 155 K N 0.000 120.421 120.400 0.035 0.000 2.780 155 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 155 K CA 0.000 56.302 56.287 0.024 0.000 0.838 155 K CB 0.000 32.517 32.500 0.028 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543