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 3dll_1_E DATA FIRST_RESID 5 DATA SEQUENCE GKQPIAVPSG VTVNAQDGVF KVKGPKGELT VPYNTELTVR QDGDQLLVER DATA SEQUENCE PSDAQKHRAL HGLTRTLVAN AVKGVSDGYT INLELRGVGF RAKLTGKALE DATA SEQUENCE MNIGYSHPVI IEPPAGVTFA VPEPTRIDVS GIDKQLVGQV AANVRKVRKP DATA SEQUENCE DAYHGKGVRF VGEQIALKAG K 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.856 174.900 -0.073 0.000 0.946 5 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 6 K N -0.659 119.670 120.400 -0.119 0.000 2.542 6 K HA 0.549 4.869 4.320 0.000 0.000 0.259 6 K C -0.526 176.056 176.600 -0.030 0.000 0.932 6 K CA -0.636 55.609 56.287 -0.070 0.000 0.820 6 K CB 2.467 34.925 32.500 -0.071 0.000 1.345 6 K HN 0.460 nan 8.250 nan 0.000 0.432 7 Q N -0.909 118.917 119.800 0.043 0.000 2.288 7 Q HA 0.146 4.486 4.340 0.000 0.000 0.213 7 Q C -2.615 173.433 176.000 0.080 0.000 0.724 7 Q CA -0.342 55.528 55.803 0.111 0.000 0.902 7 Q CB -0.416 28.386 28.738 0.107 0.000 1.286 7 Q HN 0.344 nan 8.270 nan 0.000 0.458 8 P HA 0.073 nan 4.420 nan 0.000 0.266 8 P C -0.786 176.535 177.300 0.035 0.000 1.215 8 P CA 0.574 63.695 63.100 0.035 0.000 0.763 8 P CB 0.423 32.138 31.700 0.025 0.000 0.806 9 I N 2.585 123.173 120.570 0.030 0.000 2.557 9 I HA 0.271 4.441 4.170 0.000 0.000 0.277 9 I C 0.555 176.683 176.117 0.018 0.000 1.106 9 I CA -1.510 59.806 61.300 0.026 0.000 1.180 9 I CB -0.047 37.967 38.000 0.024 0.000 1.392 9 I HN 0.260 nan 8.210 nan 0.000 0.506 10 A N 5.047 127.878 122.820 0.018 0.000 2.513 10 A HA 0.297 4.617 4.320 0.000 0.000 0.274 10 A C 0.566 178.158 177.584 0.012 0.000 1.115 10 A CA 0.159 52.203 52.037 0.013 0.000 0.792 10 A CB -0.158 18.849 19.000 0.012 0.000 1.053 10 A HN 0.435 nan 8.150 nan 0.000 0.515 11 V N 6.463 126.382 119.914 0.008 0.000 2.412 11 V HA 0.172 4.292 4.120 0.000 0.000 0.270 11 V C -1.965 174.131 176.094 0.004 0.000 1.169 11 V CA -1.237 61.068 62.300 0.008 0.000 1.319 11 V CB 0.057 31.883 31.823 0.005 0.000 1.467 11 V HN 0.837 nan 8.190 nan 0.000 0.535 12 P HA 0.077 nan 4.420 nan 0.000 0.265 12 P C 0.678 177.977 177.300 -0.002 0.000 1.193 12 P CA 0.692 63.791 63.100 -0.001 0.000 0.765 12 P CB 0.634 32.332 31.700 -0.004 0.000 0.823 13 S N 1.688 117.387 115.700 -0.003 0.000 3.502 13 S HA -0.241 4.229 4.470 0.000 0.000 0.390 13 S C 1.525 176.124 174.600 -0.002 0.000 1.749 13 S CA 0.711 58.909 58.200 -0.003 0.000 1.514 13 S CB -1.880 61.317 63.200 -0.004 0.000 0.513 13 S HN 1.210 nan 8.310 nan 0.000 0.501 14 G N -0.815 107.985 108.800 -0.001 0.000 2.391 14 G HA2 -0.324 3.636 3.960 0.000 0.000 0.261 14 G HA3 -0.324 3.636 3.960 0.000 0.000 0.261 14 G C 0.768 175.670 174.900 0.003 0.000 0.985 14 G CA 1.209 46.309 45.100 0.000 0.000 0.638 14 G HN 2.375 nan 8.290 nan 0.000 0.562 15 V N -2.016 117.900 119.914 0.003 0.000 3.230 15 V HA 0.498 4.618 4.120 0.000 0.000 0.302 15 V C 0.457 176.554 176.094 0.004 0.000 1.158 15 V CA 0.960 63.264 62.300 0.006 0.000 1.279 15 V CB 0.948 32.775 31.823 0.005 0.000 0.983 15 V HN 0.722 nan 8.190 nan 0.000 0.506 16 T N 2.849 117.407 114.554 0.006 0.000 3.422 16 T HA 0.368 4.718 4.350 0.000 0.000 0.327 16 T C 0.388 175.090 174.700 0.002 0.000 0.840 16 T CA -0.112 61.989 62.100 0.002 0.000 1.126 16 T CB 0.935 69.805 68.868 0.004 0.000 1.008 16 T HN 0.663 nan 8.240 nan 0.000 0.485 17 V N 2.376 122.286 119.914 -0.006 0.000 2.282 17 V HA -0.163 3.957 4.120 0.000 0.000 0.200 17 V C 1.137 177.219 176.094 -0.019 0.000 0.922 17 V CA 1.287 63.579 62.300 -0.013 0.000 1.045 17 V CB -0.450 31.355 31.823 -0.029 0.000 0.673 17 V HN 1.078 nan 8.190 nan 0.000 0.483 18 N N -1.643 117.032 118.700 -0.042 0.000 2.926 18 N HA -0.149 4.591 4.740 0.000 0.000 0.249 18 N C 0.515 175.972 175.510 -0.089 0.000 1.100 18 N CA 0.871 53.889 53.050 -0.053 0.000 0.777 18 N CB -1.779 36.691 38.487 -0.027 0.000 1.112 18 N HN 0.858 nan 8.380 nan 0.000 0.552 19 A N 0.177 122.907 122.820 -0.148 0.000 2.142 19 A HA -0.061 4.259 4.320 0.000 0.000 0.208 19 A C 0.967 178.335 177.584 -0.359 0.000 1.344 19 A CA 0.181 52.034 52.037 -0.306 0.000 1.045 19 A CB -0.446 18.255 19.000 -0.498 0.000 0.784 19 A HN 0.450 nan 8.150 nan 0.000 0.509 20 Q N 1.333 121.014 119.800 -0.198 0.000 2.262 20 Q HA 0.212 4.552 4.340 0.000 0.000 0.298 20 Q C -0.088 175.820 176.000 -0.153 0.000 1.083 20 Q CA 0.335 56.045 55.803 -0.155 0.000 0.962 20 Q CB 0.224 28.908 28.738 -0.090 0.000 1.104 20 Q HN 0.531 nan 8.270 nan 0.000 0.376 21 D N 0.834 121.142 120.400 -0.153 0.000 10.332 21 D HA -0.129 4.511 4.640 0.000 0.000 0.355 21 D C 0.673 176.886 176.300 -0.145 0.000 3.041 21 D CA 0.824 54.762 54.000 -0.102 0.000 2.465 21 D CB -0.390 40.382 40.800 -0.047 0.000 1.204 21 D HN 0.727 nan 8.370 nan 0.000 1.002 22 G N -0.346 108.448 108.800 -0.010 0.000 2.708 22 G HA2 0.110 4.071 3.960 0.000 0.000 0.210 22 G HA3 0.110 4.071 3.960 0.000 0.000 0.210 22 G C 0.841 175.911 174.900 0.284 0.000 1.141 22 G CA 0.661 45.853 45.100 0.154 0.000 0.788 22 G HN 0.319 nan 8.290 nan 0.000 0.531 23 V N 1.628 121.600 119.914 0.096 0.000 2.405 23 V HA 0.228 4.348 4.120 0.000 0.000 0.264 23 V C -0.283 175.874 176.094 0.105 0.000 1.048 23 V CA -0.548 61.849 62.300 0.160 0.000 0.966 23 V CB 0.312 32.174 31.823 0.064 0.000 1.015 23 V HN 0.185 nan 8.190 nan 0.000 0.477 24 F N 3.885 123.907 119.950 0.120 0.000 2.660 24 F HA 0.281 4.808 4.527 0.000 0.000 0.342 24 F C 1.134 176.994 175.800 0.100 0.000 1.195 24 F CA -0.655 57.416 58.000 0.118 0.000 1.300 24 F CB 0.013 39.159 39.000 0.242 0.000 1.616 24 F HN 0.371 nan 8.300 nan 0.000 0.592 25 K N 2.067 122.546 120.400 0.132 0.000 2.110 25 K HA 0.321 4.641 4.320 0.000 0.000 0.260 25 K C -0.649 175.988 176.600 0.062 0.000 1.126 25 K CA -0.039 56.303 56.287 0.091 0.000 1.005 25 K CB -0.031 32.498 32.500 0.048 0.000 1.336 25 K HN 0.204 nan 8.250 nan 0.000 0.369 26 V N 3.481 123.448 119.914 0.087 0.000 2.716 26 V HA 0.432 4.552 4.120 0.000 0.000 0.304 26 V C -0.202 175.922 176.094 0.052 0.000 1.053 26 V CA -0.715 61.620 62.300 0.060 0.000 0.984 26 V CB 1.625 33.492 31.823 0.073 0.000 1.021 26 V HN 0.675 nan 8.190 nan 0.000 0.467 27 K N 0.816 121.237 120.400 0.035 0.000 2.533 27 K HA 0.852 5.172 4.320 0.000 0.000 0.272 27 K C -0.140 176.474 176.600 0.024 0.000 0.985 27 K CA -0.470 55.835 56.287 0.031 0.000 0.876 27 K CB 2.575 35.089 32.500 0.023 0.000 1.452 27 K HN 0.963 nan 8.250 nan 0.000 0.439 28 G N 0.225 109.039 108.800 0.023 0.000 2.578 28 G HA2 0.367 4.327 3.960 0.000 0.000 0.302 28 G HA3 0.367 4.327 3.960 0.000 0.000 0.302 28 G C -2.525 172.384 174.900 0.015 0.000 1.243 28 G CA -0.593 44.517 45.100 0.017 0.000 0.843 28 G HN 0.455 nan 8.290 nan 0.000 0.486 29 P HA 0.362 nan 4.420 nan 0.000 0.241 29 P C -0.218 177.088 177.300 0.010 0.000 1.783 29 P CA 0.059 63.164 63.100 0.009 0.000 1.052 29 P CB 0.379 32.081 31.700 0.004 0.000 1.594 30 K N -1.341 119.068 120.400 0.015 0.000 2.620 30 K HA 0.341 4.661 4.320 0.000 0.000 0.208 30 K C 0.461 177.075 176.600 0.024 0.000 1.582 30 K CA 0.322 56.619 56.287 0.017 0.000 1.083 30 K CB 1.220 33.730 32.500 0.016 0.000 1.420 30 K HN 0.143 nan 8.250 nan 0.000 0.582 31 G N 3.860 112.677 108.800 0.028 0.000 2.733 31 G HA2 -0.068 3.892 3.960 0.000 0.000 0.223 31 G HA3 -0.068 3.892 3.960 0.000 0.000 0.223 31 G C -0.795 174.128 174.900 0.039 0.000 3.546 31 G CA -0.765 44.354 45.100 0.032 0.000 0.654 31 G HN 0.190 nan 8.290 nan 0.000 0.432 32 E N 1.168 121.389 120.200 0.036 0.000 2.812 32 E HA 0.099 4.449 4.350 0.000 0.000 0.276 32 E C -0.205 176.426 176.600 0.052 0.000 0.946 32 E CA -0.014 56.411 56.400 0.042 0.000 0.971 32 E CB 1.081 30.803 29.700 0.036 0.000 0.960 32 E HN 0.337 nan 8.360 nan 0.000 0.479 33 L N 2.574 123.836 121.223 0.066 0.000 2.544 33 L HA 0.332 4.672 4.340 0.000 0.000 0.256 33 L C 0.939 177.859 176.870 0.083 0.000 1.097 33 L CA 0.414 55.300 54.840 0.076 0.000 0.812 33 L CB 1.718 43.835 42.059 0.098 0.000 1.440 33 L HN 0.896 nan 8.230 nan 0.000 0.496 34 T N -1.783 112.823 114.554 0.088 0.000 3.516 34 T HA 0.264 4.614 4.350 0.000 0.000 0.300 34 T C -0.411 174.358 174.700 0.116 0.000 0.995 34 T CA -0.104 62.053 62.100 0.094 0.000 0.982 34 T CB -0.842 68.062 68.868 0.061 0.000 1.199 34 T HN 0.331 nan 8.240 nan 0.000 0.481 35 V N 1.320 121.333 119.914 0.164 0.000 2.485 35 V HA 0.515 4.635 4.120 0.000 0.000 0.287 35 V C -2.515 173.767 176.094 0.313 0.000 1.022 35 V CA -1.508 60.897 62.300 0.174 0.000 1.067 35 V CB 0.017 32.026 31.823 0.311 0.000 0.967 35 V HN 0.331 nan 8.190 nan 0.000 0.479 36 P HA 0.641 nan 4.420 nan 0.000 0.298 36 P C -1.809 175.271 177.300 -0.366 0.000 1.334 36 P CA -0.527 62.663 63.100 0.151 0.000 0.942 36 P CB 1.973 33.727 31.700 0.090 0.000 1.162 37 Y N -0.678 119.122 120.300 -0.833 0.000 2.638 37 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 37 Y C 0.797 176.362 175.900 -0.557 0.000 1.084 37 Y CA -0.953 56.531 58.100 -1.028 0.000 1.068 37 Y CB 0.547 37.999 38.460 -1.680 0.000 1.294 37 Y HN 0.277 nan 8.280 nan 0.000 0.480 38 N N -0.615 117.999 118.700 -0.144 0.000 2.307 38 N HA 0.123 4.863 4.740 0.000 0.000 0.230 38 N C 0.828 176.443 175.510 0.174 0.000 1.297 38 N CA 0.924 53.980 53.050 0.011 0.000 0.884 38 N CB 0.499 38.971 38.487 -0.026 0.000 1.115 38 N HN 0.770 nan 8.380 nan 0.000 0.436 39 T N -2.829 111.811 114.554 0.142 0.000 3.046 39 T HA -0.022 4.328 4.350 0.000 0.000 0.242 39 T C 0.809 175.543 174.700 0.056 0.000 1.018 39 T CA 0.032 62.222 62.100 0.151 0.000 1.131 39 T CB -0.328 68.603 68.868 0.105 0.000 0.904 39 T HN 0.649 nan 8.240 nan 0.000 0.459 40 E N 1.432 121.625 120.200 -0.011 0.000 2.357 40 E HA 0.238 4.588 4.350 0.000 0.000 0.194 40 E C -0.562 175.963 176.600 -0.124 0.000 1.177 40 E CA -0.212 56.139 56.400 -0.082 0.000 0.998 40 E CB -0.350 29.259 29.700 -0.152 0.000 1.106 40 E HN 0.270 nan 8.360 nan 0.000 0.470 41 L N 1.559 122.761 121.223 -0.035 0.000 2.349 41 L HA 0.228 4.568 4.340 0.000 0.000 0.278 41 L C -0.491 176.380 176.870 0.001 0.000 0.996 41 L CA -0.497 54.328 54.840 -0.026 0.000 0.825 41 L CB 2.026 44.088 42.059 0.004 0.000 1.243 41 L HN -0.046 nan 8.230 nan 0.000 0.412 42 T N 2.892 117.415 114.554 -0.052 0.000 2.761 42 T HA 0.588 4.938 4.350 0.000 0.000 0.296 42 T C -0.386 174.259 174.700 -0.091 0.000 0.934 42 T CA -0.385 61.682 62.100 -0.056 0.000 1.091 42 T CB 0.915 69.748 68.868 -0.058 0.000 0.896 42 T HN 0.397 nan 8.240 nan 0.000 0.515 43 V N 4.394 124.286 119.914 -0.038 0.000 3.023 43 V HA 0.838 4.958 4.120 0.000 0.000 0.294 43 V C -1.505 174.568 176.094 -0.036 0.000 1.324 43 V CA -0.836 61.440 62.300 -0.040 0.000 0.979 43 V CB 2.260 34.082 31.823 -0.002 0.000 1.093 43 V HN 1.200 nan 8.190 nan 0.000 0.434 44 R N 3.409 123.885 120.500 -0.041 0.000 2.975 44 R HA 0.437 4.777 4.340 0.000 0.000 0.273 44 R C -1.703 174.578 176.300 -0.032 0.000 0.971 44 R CA -0.695 55.377 56.100 -0.046 0.000 0.836 44 R CB 0.736 31.007 30.300 -0.049 0.000 1.460 44 R HN 0.639 nan 8.270 nan 0.000 0.459 45 Q N 0.512 120.295 119.800 -0.030 0.000 2.322 45 Q HA 0.377 4.717 4.340 0.000 0.000 0.265 45 Q C -1.388 174.602 176.000 -0.015 0.000 0.985 45 Q CA -0.640 55.151 55.803 -0.020 0.000 0.849 45 Q CB 1.684 30.411 28.738 -0.018 0.000 1.274 45 Q HN 0.581 nan 8.270 nan 0.000 0.449 46 D N 3.208 123.602 120.400 -0.010 0.000 2.446 46 D HA 0.559 5.199 4.640 0.000 0.000 0.251 46 D C -0.170 176.128 176.300 -0.003 0.000 1.137 46 D CA 0.870 54.866 54.000 -0.007 0.000 0.890 46 D CB 0.589 41.387 40.800 -0.004 0.000 1.071 46 D HN 0.860 nan 8.370 nan 0.000 0.528 47 G N 2.934 111.731 108.800 -0.004 0.000 2.447 47 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 47 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 47 G C 0.399 175.297 174.900 -0.003 0.000 1.261 47 G CA -0.236 44.862 45.100 -0.003 0.000 1.000 47 G HN 0.389 nan 8.290 nan 0.000 0.515 48 D N 1.060 121.459 120.400 -0.002 0.000 2.317 48 D HA 0.002 4.642 4.640 0.000 0.000 0.211 48 D C 0.891 177.190 176.300 -0.001 0.000 0.966 48 D CA 1.089 55.088 54.000 -0.002 0.000 0.876 48 D CB 0.202 41.002 40.800 -0.001 0.000 0.927 48 D HN 0.523 nan 8.370 nan 0.000 0.519 49 Q N 1.126 120.927 119.800 0.001 0.000 2.278 49 Q HA 0.418 4.758 4.340 0.000 0.000 0.257 49 Q C -0.020 175.981 176.000 0.002 0.000 0.928 49 Q CA -0.513 55.292 55.803 0.004 0.000 0.932 49 Q CB 2.632 31.375 28.738 0.007 0.000 1.221 49 Q HN 0.105 nan 8.270 nan 0.000 0.434 50 L N 2.683 123.908 121.223 0.002 0.000 2.425 50 L HA 0.391 4.731 4.340 0.000 0.000 0.225 50 L C -0.988 175.884 176.870 0.003 0.000 1.222 50 L CA -0.553 54.285 54.840 -0.003 0.000 0.832 50 L CB 0.641 42.696 42.059 -0.006 0.000 1.238 50 L HN 0.651 nan 8.230 nan 0.000 0.533 51 L N 1.208 122.428 121.223 -0.005 0.000 2.588 51 L HA 0.539 4.879 4.340 0.000 0.000 0.263 51 L C -1.556 175.296 176.870 -0.031 0.000 0.935 51 L CA -0.269 54.569 54.840 -0.002 0.000 0.891 51 L CB 1.743 43.800 42.059 -0.004 0.000 1.318 51 L HN 0.277 nan 8.230 nan 0.000 0.409 52 V N 4.126 124.016 119.914 -0.040 0.000 2.555 52 V HA 0.747 4.867 4.120 0.000 0.000 0.302 52 V C -0.217 175.654 176.094 -0.372 0.000 1.038 52 V CA -0.500 61.676 62.300 -0.207 0.000 0.887 52 V CB 1.723 33.424 31.823 -0.204 0.000 0.991 52 V HN 0.859 nan 8.190 nan 0.000 0.434 53 E N 3.090 123.052 120.200 -0.396 0.000 2.459 53 E HA 0.768 5.118 4.350 0.000 0.000 0.275 53 E C -1.113 175.377 176.600 -0.183 0.000 0.987 53 E CA -1.139 55.111 56.400 -0.250 0.000 0.828 53 E CB 3.230 32.888 29.700 -0.071 0.000 1.428 53 E HN 0.784 nan 8.360 nan 0.000 0.457 54 R N -0.731 119.764 120.500 -0.009 0.000 2.795 54 R HA 0.563 4.903 4.340 0.000 0.000 0.268 54 R C -2.610 173.758 176.300 0.113 0.000 1.041 54 R CA -1.456 54.690 56.100 0.077 0.000 0.927 54 R CB 1.074 31.477 30.300 0.172 0.000 1.235 54 R HN 0.203 nan 8.270 nan 0.000 0.463 55 P HA 0.198 nan 4.420 nan 0.000 0.198 55 P C -0.188 177.161 177.300 0.083 0.000 1.067 55 P CA 0.105 63.307 63.100 0.171 0.000 0.941 55 P CB 0.373 32.225 31.700 0.254 0.000 0.756 56 S N 1.731 117.415 115.700 -0.027 0.000 3.900 56 S HA 0.125 4.595 4.470 0.000 0.000 0.248 56 S C -0.600 173.915 174.600 -0.142 0.000 1.310 56 S CA 0.086 58.053 58.200 -0.389 0.000 0.915 56 S CB -1.614 60.823 63.200 -1.272 0.000 1.588 56 S HN 0.086 nan 8.310 nan 0.000 0.472 57 D N 2.324 122.702 120.400 -0.036 0.000 2.483 57 D HA 0.515 5.155 4.640 0.000 0.000 0.220 57 D C 0.801 177.094 176.300 -0.012 0.000 1.173 57 D CA -0.132 53.876 54.000 0.012 0.000 0.964 57 D CB 0.652 41.473 40.800 0.035 0.000 1.046 57 D HN 0.452 nan 8.370 nan 0.000 0.517 58 A N 2.080 124.889 122.820 -0.018 0.000 1.570 58 A HA 0.148 4.468 4.320 0.000 0.000 0.212 58 A C 1.187 178.766 177.584 -0.007 0.000 1.855 58 A CA 0.219 52.245 52.037 -0.020 0.000 1.415 58 A CB 0.453 19.429 19.000 -0.040 0.000 1.376 58 A HN 0.359 nan 8.150 nan 0.000 0.370 59 Q N -2.110 117.689 119.800 -0.002 0.000 1.685 59 Q HA -0.000 4.340 4.340 0.000 0.000 0.145 59 Q C 0.635 176.663 176.000 0.047 0.000 0.549 59 Q CA 0.274 56.087 55.803 0.016 0.000 0.867 59 Q CB -0.133 28.609 28.738 0.007 0.000 0.959 59 Q HN 0.099 nan 8.270 nan 0.000 0.221 60 K N 0.994 121.420 120.400 0.044 0.000 2.044 60 K HA -0.238 4.082 4.320 0.000 0.000 0.224 60 K C 1.633 178.381 176.600 0.246 0.000 1.056 60 K CA 2.481 58.839 56.287 0.118 0.000 0.962 60 K CB -1.054 31.505 32.500 0.098 0.000 0.730 60 K HN 0.598 nan 8.250 nan 0.000 0.453 61 H N -0.500 118.591 119.070 0.035 0.000 2.544 61 H HA 0.177 4.733 4.556 0.000 0.000 0.269 61 H C 2.288 177.663 175.328 0.078 0.000 0.970 61 H CA -0.160 55.919 56.048 0.051 0.000 1.219 61 H CB 0.352 30.142 29.762 0.047 0.000 1.421 61 H HN 0.175 nan 8.280 nan 0.000 0.555 62 R N 0.918 121.522 120.500 0.175 0.000 2.075 62 R HA -0.047 4.294 4.340 0.000 0.000 0.232 62 R C 2.483 178.837 176.300 0.089 0.000 1.126 62 R CA 0.826 56.998 56.100 0.119 0.000 0.963 62 R CB -0.114 30.220 30.300 0.057 0.000 0.858 62 R HN 0.189 nan 8.270 nan 0.000 0.435 63 A N 1.920 124.786 122.820 0.077 0.000 1.836 63 A HA -0.195 4.125 4.320 0.000 0.000 0.215 63 A C 2.206 179.829 177.584 0.064 0.000 1.214 63 A CA 1.398 53.465 52.037 0.050 0.000 0.636 63 A CB -1.029 17.997 19.000 0.043 0.000 0.847 63 A HN 0.184 nan 8.150 nan 0.000 0.451 64 L N -1.142 120.125 121.223 0.073 0.000 2.054 64 L HA -0.374 3.966 4.340 0.000 0.000 0.220 64 L C 2.654 179.603 176.870 0.132 0.000 1.081 64 L CA 2.351 57.231 54.840 0.067 0.000 0.780 64 L CB -1.140 40.941 42.059 0.036 0.000 0.893 64 L HN 0.766 nan 8.230 nan 0.000 0.438 65 H N -0.281 118.808 119.070 0.032 0.000 2.251 65 H HA -0.211 4.345 4.556 0.000 0.000 0.294 65 H C 2.183 177.533 175.328 0.036 0.000 1.078 65 H CA 1.338 57.407 56.048 0.035 0.000 1.246 65 H CB -0.216 29.570 29.762 0.041 0.000 1.358 65 H HN 0.343 nan 8.280 nan 0.000 0.488 66 G N 0.808 109.619 108.800 0.017 0.000 2.624 66 G HA2 -0.335 3.625 3.960 0.000 0.000 0.221 66 G HA3 -0.335 3.625 3.960 0.000 0.000 0.221 66 G C 1.742 176.656 174.900 0.023 0.000 1.169 66 G CA 1.551 46.607 45.100 -0.074 0.000 0.771 66 G HN 0.358 nan 8.290 nan 0.000 0.598 67 L N -0.005 121.251 121.223 0.054 0.000 2.044 67 L HA -0.003 4.337 4.340 0.000 0.000 0.205 67 L C 3.242 180.201 176.870 0.148 0.000 1.075 67 L CA 1.817 56.692 54.840 0.059 0.000 0.747 67 L CB -0.865 41.202 42.059 0.014 0.000 0.903 67 L HN 0.179 nan 8.230 nan 0.000 0.435 68 T N -0.663 114.020 114.554 0.214 0.000 2.570 68 T HA -0.346 4.004 4.350 0.000 0.000 0.266 68 T C 1.977 176.804 174.700 0.210 0.000 1.071 68 T CA 2.038 64.359 62.100 0.368 0.000 1.172 68 T CB -0.325 68.666 68.868 0.206 0.000 0.864 68 T HN 0.242 nan 8.240 nan 0.000 0.421 69 R N 0.183 120.799 120.500 0.193 0.000 2.112 69 R HA -0.186 4.154 4.340 0.000 0.000 0.242 69 R C 2.491 178.851 176.300 0.100 0.000 1.137 69 R CA 2.316 58.504 56.100 0.147 0.000 0.944 69 R CB -0.745 29.684 30.300 0.215 0.000 0.857 69 R HN 0.355 nan 8.270 nan 0.000 0.435 70 T N 1.673 116.285 114.554 0.096 0.000 2.737 70 T HA -0.054 4.296 4.350 0.000 0.000 0.265 70 T C 1.748 176.514 174.700 0.110 0.000 1.038 70 T CA 0.996 63.144 62.100 0.080 0.000 1.144 70 T CB -0.090 68.809 68.868 0.051 0.000 0.866 70 T HN 0.098 nan 8.240 nan 0.000 0.434 71 L N 1.086 122.404 121.223 0.157 0.000 2.042 71 L HA -0.082 4.258 4.340 0.000 0.000 0.210 71 L C 2.696 179.723 176.870 0.262 0.000 1.076 71 L CA 1.461 56.427 54.840 0.210 0.000 0.749 71 L CB -1.425 40.791 42.059 0.261 0.000 0.893 71 L HN 0.180 nan 8.230 nan 0.000 0.432 72 V N 0.312 120.348 119.914 0.202 0.000 2.324 72 V HA -0.319 3.801 4.120 0.000 0.000 0.250 72 V C 2.767 178.901 176.094 0.066 0.000 1.060 72 V CA 1.846 64.149 62.300 0.005 0.000 1.042 72 V CB -0.712 31.040 31.823 -0.118 0.000 0.650 72 V HN 0.515 nan 8.190 nan 0.000 0.450 73 A N -0.545 122.324 122.820 0.081 0.000 1.968 73 A HA -0.165 4.155 4.320 0.000 0.000 0.217 73 A C 2.065 179.714 177.584 0.109 0.000 1.169 73 A CA 1.579 53.664 52.037 0.079 0.000 0.638 73 A CB -0.525 18.517 19.000 0.071 0.000 0.812 73 A HN 0.593 nan 8.150 nan 0.000 0.446 74 N N 0.621 119.398 118.700 0.128 0.000 2.106 74 N HA -0.108 4.632 4.740 0.000 0.000 0.188 74 N C 2.027 177.643 175.510 0.176 0.000 1.029 74 N CA 1.490 54.635 53.050 0.157 0.000 0.848 74 N CB -0.560 37.987 38.487 0.101 0.000 1.007 74 N HN 0.418 nan 8.380 nan 0.000 0.423 75 A N 1.324 124.235 122.820 0.152 0.000 1.884 75 A HA -0.175 4.145 4.320 0.000 0.000 0.219 75 A C 2.509 180.166 177.584 0.121 0.000 1.197 75 A CA 1.983 54.105 52.037 0.142 0.000 0.637 75 A CB -1.072 18.016 19.000 0.147 0.000 0.827 75 A HN 0.104 nan 8.150 nan 0.000 0.450 76 V N 0.625 120.599 119.914 0.099 0.000 2.215 76 V HA -0.338 3.782 4.120 0.000 0.000 0.246 76 V C 2.431 178.564 176.094 0.065 0.000 1.047 76 V CA 2.319 64.659 62.300 0.068 0.000 0.999 76 V CB -0.861 30.994 31.823 0.054 0.000 0.635 76 V HN 0.489 nan 8.190 nan 0.000 0.450 77 K N 0.646 121.097 120.400 0.084 0.000 2.259 77 K HA -0.222 4.098 4.320 0.000 0.000 0.206 77 K C 1.881 178.477 176.600 -0.008 0.000 1.044 77 K CA 1.660 57.976 56.287 0.048 0.000 0.931 77 K CB -1.215 31.394 32.500 0.181 0.000 0.726 77 K HN 0.655 nan 8.250 nan 0.000 0.467 78 G N 1.040 109.938 108.800 0.163 0.000 2.662 78 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 78 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 78 G C 1.499 176.429 174.900 0.049 0.000 1.310 78 G CA 1.285 46.502 45.100 0.195 0.000 0.849 78 G HN 0.164 nan 8.290 nan 0.000 0.568 79 V N -0.004 119.944 119.914 0.057 0.000 2.944 79 V HA -0.150 3.970 4.120 0.000 0.000 0.265 79 V C 2.616 178.709 176.094 -0.002 0.000 1.125 79 V CA 2.274 64.591 62.300 0.028 0.000 1.145 79 V CB -0.987 30.857 31.823 0.035 0.000 0.725 79 V HN 0.440 nan 8.190 nan 0.000 0.510 80 S N 0.892 116.581 115.700 -0.017 0.000 2.380 80 S HA -0.250 4.220 4.470 0.000 0.000 0.213 80 S C 1.739 176.294 174.600 -0.075 0.000 1.037 80 S CA 2.024 60.197 58.200 -0.044 0.000 1.034 80 S CB -0.413 62.754 63.200 -0.055 0.000 1.022 80 S HN 0.738 nan 8.310 nan 0.000 0.418 81 D N -0.205 120.109 120.400 -0.143 0.000 2.479 81 D HA 0.295 4.935 4.640 0.000 0.000 0.221 81 D C 0.725 176.921 176.300 -0.173 0.000 1.104 81 D CA 0.918 54.827 54.000 -0.152 0.000 0.849 81 D CB 0.967 41.663 40.800 -0.173 0.000 1.072 81 D HN 0.690 nan 8.370 nan 0.000 0.502 82 G N 1.052 109.708 108.800 -0.240 0.000 2.862 82 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 82 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 82 G C -0.964 173.804 174.900 -0.219 0.000 1.134 82 G CA -0.720 44.292 45.100 -0.146 0.000 0.791 82 G HN 0.091 nan 8.290 nan 0.000 0.592 83 Y N -0.061 120.237 120.300 -0.004 0.000 2.432 83 Y HA 0.808 5.358 4.550 0.000 0.000 0.322 83 Y C 1.142 177.028 175.900 -0.023 0.000 1.246 83 Y CA 0.093 58.188 58.100 -0.008 0.000 1.268 83 Y CB 2.466 40.924 38.460 -0.003 0.000 1.276 83 Y HN 0.958 nan 8.280 nan 0.000 0.499 84 T N 1.900 116.545 114.554 0.152 0.000 3.798 84 T HA 0.419 4.769 4.350 0.000 0.000 0.339 84 T C -1.508 173.198 174.700 0.011 0.000 0.967 84 T CA -0.528 61.598 62.100 0.043 0.000 1.046 84 T CB -0.270 68.607 68.868 0.014 0.000 1.092 84 T HN 0.530 nan 8.240 nan 0.000 0.465 85 I N 5.524 126.061 120.570 -0.054 0.000 2.276 85 I HA 0.311 4.481 4.170 0.000 0.000 0.290 85 I C 0.598 176.589 176.117 -0.211 0.000 1.109 85 I CA -0.875 60.345 61.300 -0.133 0.000 1.229 85 I CB 0.332 38.213 38.000 -0.198 0.000 1.452 85 I HN 0.539 nan 8.210 nan 0.000 0.497 86 N N 7.464 126.072 118.700 -0.154 0.000 2.479 86 N HA 0.391 5.131 4.740 0.000 0.000 0.257 86 N C -0.626 174.748 175.510 -0.226 0.000 1.232 86 N CA 0.140 53.106 53.050 -0.139 0.000 0.920 86 N CB 1.695 40.142 38.487 -0.066 0.000 1.105 86 N HN 0.436 nan 8.380 nan 0.000 0.444 87 L N 0.952 122.072 121.223 -0.173 0.000 2.439 87 L HA 0.267 4.607 4.340 0.000 0.000 0.270 87 L C 0.309 177.143 176.870 -0.061 0.000 0.972 87 L CA -0.552 54.182 54.840 -0.175 0.000 0.836 87 L CB 2.320 44.247 42.059 -0.219 0.000 1.255 87 L HN 0.435 nan 8.230 nan 0.000 0.404 88 E N 3.397 123.584 120.200 -0.023 0.000 2.384 88 E HA 0.169 4.519 4.350 0.000 0.000 0.266 88 E C -0.916 175.709 176.600 0.041 0.000 1.012 88 E CA -0.172 56.239 56.400 0.018 0.000 0.901 88 E CB 1.149 30.870 29.700 0.036 0.000 0.967 88 E HN 0.473 nan 8.360 nan 0.000 0.435 89 L N 6.181 127.437 121.223 0.054 0.000 2.581 89 L HA 0.325 4.665 4.340 0.000 0.000 0.241 89 L C -0.100 176.831 176.870 0.101 0.000 1.265 89 L CA -0.370 54.531 54.840 0.100 0.000 0.954 89 L CB 0.254 42.372 42.059 0.098 0.000 1.269 89 L HN 0.453 nan 8.230 nan 0.000 0.475 90 R N 2.019 122.556 120.500 0.062 0.000 2.531 90 R HA 0.722 5.062 4.340 0.000 0.000 0.273 90 R C -0.369 175.785 176.300 -0.244 0.000 1.070 90 R CA 0.473 56.547 56.100 -0.044 0.000 1.112 90 R CB 1.256 31.535 30.300 -0.036 0.000 1.049 90 R HN 0.611 nan 8.270 nan 0.000 0.508 91 G N 1.032 109.516 108.800 -0.526 0.000 2.306 91 G HA2 -0.043 3.917 3.960 0.000 0.000 0.340 91 G HA3 -0.043 3.917 3.960 0.000 0.000 0.340 91 G C -1.239 173.035 174.900 -1.043 0.000 1.630 91 G CA -0.903 43.330 45.100 -1.445 0.000 0.937 91 G HN 0.502 nan 8.290 nan 0.000 0.693 92 V N 1.985 121.436 119.914 -0.772 0.000 2.536 92 V HA 0.306 4.426 4.120 0.000 0.000 0.287 92 V C 2.001 178.147 176.094 0.087 0.000 0.979 92 V CA 2.060 64.229 62.300 -0.218 0.000 1.161 92 V CB 0.181 31.952 31.823 -0.087 0.000 0.915 92 V HN 2.651 nan 8.190 nan 0.000 0.467 93 G N 4.192 113.049 108.800 0.096 0.000 2.187 93 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 93 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 93 G C -0.011 175.097 174.900 0.347 0.000 1.000 93 G CA 0.078 45.290 45.100 0.188 0.000 0.718 93 G HN 0.470 nan 8.290 nan 0.000 0.519 94 F N 0.471 120.426 119.950 0.008 0.000 2.426 94 F HA 0.743 5.270 4.527 0.000 0.000 0.309 94 F C 1.492 177.295 175.800 0.004 0.000 1.246 94 F CA -0.209 57.796 58.000 0.008 0.000 1.229 94 F CB 0.521 39.528 39.000 0.011 0.000 1.255 94 F HN 0.706 nan 8.300 nan 0.000 0.558 95 R N -0.131 120.472 120.500 0.173 0.000 3.974 95 R HA 0.704 5.044 4.340 0.000 0.000 0.258 95 R C -2.115 174.208 176.300 0.037 0.000 0.895 95 R CA -0.676 55.478 56.100 0.090 0.000 0.725 95 R CB 0.670 31.010 30.300 0.067 0.000 1.848 95 R HN 1.185 nan 8.270 nan 0.000 0.416 96 A N -0.125 122.708 122.820 0.021 0.000 2.574 96 A HA 0.538 4.858 4.320 0.000 0.000 0.298 96 A C -1.604 175.979 177.584 -0.002 0.000 0.987 96 A CA -0.522 51.514 52.037 -0.002 0.000 0.678 96 A CB 1.301 20.305 19.000 0.007 0.000 1.296 96 A HN 0.739 nan 8.150 nan 0.000 0.420 97 K N -0.562 119.825 120.400 -0.021 0.000 3.224 97 K HA 0.914 5.234 4.320 0.000 0.000 0.302 97 K C -1.089 175.488 176.600 -0.039 0.000 0.977 97 K CA -0.399 55.876 56.287 -0.020 0.000 1.343 97 K CB 0.470 32.958 32.500 -0.020 0.000 3.431 97 K HN 0.983 nan 8.250 nan 0.000 1.096 98 L N -0.799 120.394 121.223 -0.050 0.000 3.075 98 L HA 0.355 4.695 4.340 0.000 0.000 0.274 98 L C -1.952 174.877 176.870 -0.068 0.000 1.006 98 L CA 0.109 54.905 54.840 -0.072 0.000 0.972 98 L CB 2.288 44.319 42.059 -0.047 0.000 1.515 98 L HN 0.568 nan 8.230 nan 0.000 0.402 99 T N 2.018 116.522 114.554 -0.085 0.000 4.293 99 T HA 0.613 4.963 4.350 0.000 0.000 0.201 99 T C -0.077 174.580 174.700 -0.073 0.000 0.848 99 T CA 0.122 62.181 62.100 -0.068 0.000 1.494 99 T CB 0.100 68.926 68.868 -0.070 0.000 0.788 99 T HN 1.494 nan 8.240 nan 0.000 0.598 100 G N 3.116 111.883 108.800 -0.055 0.000 2.952 100 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 100 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 100 G C 0.447 175.327 174.900 -0.032 0.000 1.462 100 G CA 0.357 45.433 45.100 -0.040 0.000 1.157 100 G HN 0.733 nan 8.290 nan 0.000 0.544 101 K N 0.511 120.886 120.400 -0.041 0.000 2.402 101 K HA 0.752 5.072 4.320 0.000 0.000 0.203 101 K C 0.784 177.310 176.600 -0.122 0.000 1.077 101 K CA 0.851 57.150 56.287 0.021 0.000 1.051 101 K CB 1.313 33.861 32.500 0.080 0.000 0.907 101 K HN 1.246 nan 8.250 nan 0.000 0.554 102 A N 2.097 124.721 122.820 -0.326 0.000 2.290 102 A HA 0.450 4.770 4.320 0.000 0.000 0.310 102 A C -0.215 176.877 177.584 -0.820 0.000 1.202 102 A CA -0.757 50.876 52.037 -0.674 0.000 0.837 102 A CB 0.587 19.397 19.000 -0.317 0.000 1.139 102 A HN 0.284 nan 8.150 nan 0.000 0.509 103 L N 0.698 121.109 121.223 -1.354 0.000 2.456 103 L HA 0.258 4.598 4.340 0.000 0.000 0.266 103 L C 0.678 177.357 176.870 -0.318 0.000 1.258 103 L CA 1.100 55.517 54.840 -0.705 0.000 0.823 103 L CB 0.244 42.048 42.059 -0.424 0.000 1.100 103 L HN 0.792 nan 8.230 nan 0.000 0.531 104 E N 1.460 121.556 120.200 -0.172 0.000 4.170 104 E HA 0.223 4.573 4.350 0.000 0.000 0.215 104 E C -0.445 176.108 176.600 -0.078 0.000 1.119 104 E CA -0.315 56.018 56.400 -0.112 0.000 1.396 104 E CB -0.213 29.436 29.700 -0.086 0.000 1.182 104 E HN 0.494 nan 8.360 nan 0.000 0.438 105 M N 1.050 120.598 119.600 -0.087 0.000 2.189 105 M HA -0.007 4.473 4.480 0.000 0.000 0.285 105 M C 0.389 176.628 176.300 -0.102 0.000 1.053 105 M CA 1.102 56.346 55.300 -0.094 0.000 1.091 105 M CB 0.021 32.543 32.600 -0.131 0.000 1.361 105 M HN 0.425 nan 8.290 nan 0.000 0.416 106 N N 1.996 120.609 118.700 -0.145 0.000 3.866 106 N HA 0.093 4.833 4.740 0.000 0.000 0.151 106 N C -1.933 173.403 175.510 -0.290 0.000 1.455 106 N CA -0.103 52.857 53.050 -0.151 0.000 1.007 106 N CB 0.294 38.739 38.487 -0.070 0.000 1.739 106 N HN 0.564 nan 8.380 nan 0.000 0.709 107 I N -0.539 119.760 120.570 -0.452 0.000 2.623 107 I HA 0.524 4.694 4.170 0.000 0.000 0.275 107 I C 0.967 176.720 176.117 -0.606 0.000 1.108 107 I CA -0.079 60.648 61.300 -0.956 0.000 1.120 107 I CB 0.117 37.506 38.000 -1.019 0.000 1.249 107 I HN 0.387 nan 8.210 nan 0.000 0.500 108 G N 4.212 112.771 108.800 -0.401 0.000 2.175 108 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 108 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 108 G C -0.478 174.469 174.900 0.079 0.000 0.979 108 G CA 0.458 45.515 45.100 -0.072 0.000 0.663 108 G HN 0.643 nan 8.290 nan 0.000 0.533 109 Y N 1.040 121.219 120.300 -0.201 0.000 2.417 109 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 109 Y C 1.787 177.572 175.900 -0.192 0.000 0.961 109 Y CA -0.692 57.314 58.100 -0.156 0.000 1.215 109 Y CB 1.410 39.799 38.460 -0.119 0.000 1.120 109 Y HN 0.110 nan 8.280 nan 0.000 0.499 110 S N 1.811 117.398 115.700 -0.187 0.000 2.455 110 S HA -0.241 4.229 4.470 0.000 0.000 0.252 110 S C 0.083 174.288 174.600 -0.658 0.000 1.075 110 S CA 1.728 59.644 58.200 -0.473 0.000 1.038 110 S CB -0.558 62.233 63.200 -0.682 0.000 0.835 110 S HN 0.571 nan 8.310 nan 0.000 0.482 111 H N -0.259 118.841 119.070 0.050 0.000 3.018 111 H HA 0.284 4.840 4.556 0.000 0.000 0.334 111 H C -2.731 172.613 175.328 0.027 0.000 0.983 111 H CA -2.433 53.633 56.048 0.029 0.000 1.363 111 H CB 0.433 30.208 29.762 0.021 0.000 1.668 111 H HN 0.072 nan 8.280 nan 0.000 0.513 112 P HA -0.126 nan 4.420 nan 0.000 0.261 112 P C 0.212 177.513 177.300 0.002 0.000 1.140 112 P CA 0.350 63.461 63.100 0.019 0.000 0.757 112 P CB 0.698 32.403 31.700 0.009 0.000 0.735 113 V N 5.107 124.987 119.914 -0.058 0.000 2.834 113 V HA 0.344 4.464 4.120 0.000 0.000 0.301 113 V C 0.969 177.018 176.094 -0.075 0.000 1.066 113 V CA -0.100 62.156 62.300 -0.073 0.000 1.052 113 V CB 0.699 32.432 31.823 -0.151 0.000 1.021 113 V HN 0.436 nan 8.190 nan 0.000 0.480 114 I N 4.232 124.761 120.570 -0.068 0.000 2.680 114 I HA 0.494 4.664 4.170 0.000 0.000 0.291 114 I C -1.693 174.371 176.117 -0.089 0.000 1.244 114 I CA -0.502 60.740 61.300 -0.096 0.000 1.042 114 I CB 2.178 40.127 38.000 -0.085 0.000 1.277 114 I HN 0.510 nan 8.210 nan 0.000 0.423 115 I N 2.965 123.454 120.570 -0.136 0.000 2.680 115 I HA 0.371 4.541 4.170 0.000 0.000 0.291 115 I C -0.378 175.672 176.117 -0.110 0.000 1.244 115 I CA -0.744 60.510 61.300 -0.076 0.000 1.042 115 I CB 1.623 39.631 38.000 0.014 0.000 1.277 115 I HN 0.465 nan 8.210 nan 0.000 0.423 116 E N 7.226 127.405 120.200 -0.035 0.000 2.257 116 E HA 0.309 4.659 4.350 0.000 0.000 0.278 116 E C -2.297 174.379 176.600 0.126 0.000 1.049 116 E CA -1.316 55.087 56.400 0.006 0.000 0.876 116 E CB 0.945 30.647 29.700 0.003 0.000 1.035 116 E HN 0.519 nan 8.360 nan 0.000 0.419 117 P HA 0.172 nan 4.420 nan 0.000 0.274 117 P C -2.489 174.884 177.300 0.122 0.000 1.260 117 P CA -0.998 62.264 63.100 0.269 0.000 0.793 117 P CB 0.152 32.060 31.700 0.346 0.000 1.048 118 P HA 0.135 nan 4.420 nan 0.000 0.328 118 P C -0.613 176.712 177.300 0.041 0.000 1.305 118 P CA -0.436 62.693 63.100 0.048 0.000 0.745 118 P CB 0.085 31.803 31.700 0.030 0.000 1.462 119 A N -0.555 122.283 122.820 0.028 0.000 2.558 119 A HA 0.337 4.657 4.320 0.000 0.000 0.262 119 A C 1.140 178.740 177.584 0.027 0.000 1.049 119 A CA 0.814 52.866 52.037 0.025 0.000 0.804 119 A CB -2.096 16.916 19.000 0.019 0.000 0.957 119 A HN 0.840 nan 8.150 nan 0.000 0.520 120 G N 1.369 110.188 108.800 0.031 0.000 2.261 120 G HA2 0.146 4.106 3.960 0.000 0.000 0.220 120 G HA3 0.146 4.106 3.960 0.000 0.000 0.220 120 G C -0.261 174.658 174.900 0.032 0.000 0.572 120 G CA 0.281 45.400 45.100 0.032 0.000 1.011 120 G HN 1.755 nan 8.290 nan 0.000 0.328 121 V N 1.780 121.719 119.914 0.042 0.000 3.258 121 V HA 0.925 5.045 4.120 0.000 0.000 0.299 121 V C 0.020 176.151 176.094 0.061 0.000 1.376 121 V CA -0.256 62.063 62.300 0.032 0.000 1.063 121 V CB 2.706 34.538 31.823 0.015 0.000 1.103 121 V HN 1.624 nan 8.190 nan 0.000 0.451 122 T N -0.838 113.740 114.554 0.041 0.000 3.237 122 T HA 0.668 5.018 4.350 0.000 0.000 0.319 122 T C -1.067 173.679 174.700 0.077 0.000 1.037 122 T CA -0.350 61.807 62.100 0.094 0.000 1.048 122 T CB 0.871 69.778 68.868 0.064 0.000 1.081 122 T HN 0.210 nan 8.240 nan 0.000 0.455 123 F N 1.869 121.814 119.950 -0.007 0.000 2.410 123 F HA 0.646 5.173 4.527 0.000 0.000 0.334 123 F C 0.970 176.763 175.800 -0.012 0.000 1.134 123 F CA -0.067 57.925 58.000 -0.013 0.000 1.227 123 F CB 0.877 39.868 39.000 -0.016 0.000 1.194 123 F HN 0.958 nan 8.300 nan 0.000 0.571 124 A N 1.718 124.629 122.820 0.151 0.000 2.393 124 A HA 0.782 5.102 4.320 0.000 0.000 0.306 124 A C -1.632 176.004 177.584 0.087 0.000 1.050 124 A CA -0.614 51.474 52.037 0.084 0.000 0.724 124 A CB 1.457 20.473 19.000 0.026 0.000 1.248 124 A HN 0.487 nan 8.150 nan 0.000 0.424 125 V N 4.670 124.622 119.914 0.064 0.000 2.439 125 V HA 0.350 4.470 4.120 0.000 0.000 0.277 125 V C -1.612 174.501 176.094 0.032 0.000 1.008 125 V CA -0.676 61.655 62.300 0.051 0.000 0.846 125 V CB 0.896 32.749 31.823 0.050 0.000 1.031 125 V HN 0.979 nan 8.190 nan 0.000 0.441 126 P HA 0.129 nan 4.420 nan 0.000 0.223 126 P C 0.201 177.513 177.300 0.019 0.000 1.128 126 P CA 0.031 63.142 63.100 0.018 0.000 0.664 126 P CB 0.334 32.042 31.700 0.014 0.000 0.973 127 E N 2.013 122.223 120.200 0.018 0.000 2.414 127 E HA 0.065 4.415 4.350 0.000 0.000 0.263 127 E C -1.719 174.897 176.600 0.026 0.000 1.000 127 E CA -1.526 54.885 56.400 0.020 0.000 0.914 127 E CB -0.042 29.669 29.700 0.019 0.000 0.948 127 E HN 0.221 nan 8.360 nan 0.000 0.444 128 P HA -0.051 nan 4.420 nan 0.000 0.279 128 P C -0.313 177.014 177.300 0.044 0.000 1.451 128 P CA 0.390 63.509 63.100 0.032 0.000 0.783 128 P CB -0.230 31.487 31.700 0.027 0.000 1.490 129 T N -2.776 111.804 114.554 0.042 0.000 3.275 129 T HA 0.268 4.618 4.350 0.000 0.000 0.298 129 T C 0.321 175.045 174.700 0.041 0.000 0.988 129 T CA -0.475 61.657 62.100 0.053 0.000 0.936 129 T CB 0.551 69.447 68.868 0.046 0.000 1.159 129 T HN 0.144 nan 8.240 nan 0.000 0.519 130 R N 0.941 121.460 120.500 0.032 0.000 2.604 130 R HA 0.591 4.931 4.340 0.000 0.000 0.261 130 R C -2.244 174.064 176.300 0.014 0.000 1.080 130 R CA -0.564 55.545 56.100 0.016 0.000 0.917 130 R CB 1.260 31.566 30.300 0.009 0.000 1.252 130 R HN 0.057 nan 8.270 nan 0.000 0.456 131 I N 1.234 121.801 120.570 -0.006 0.000 3.279 131 I HA 0.548 4.718 4.170 0.000 0.000 0.315 131 I C -1.238 174.842 176.117 -0.062 0.000 1.225 131 I CA -0.557 60.742 61.300 -0.001 0.000 0.947 131 I CB 2.151 40.183 38.000 0.053 0.000 1.293 131 I HN 0.700 nan 8.210 nan 0.000 0.468 132 D N 0.936 121.292 120.400 -0.073 0.000 2.886 132 D HA 0.303 4.943 4.640 0.000 0.000 0.216 132 D C -1.178 175.001 176.300 -0.202 0.000 1.256 132 D CA -0.135 53.783 54.000 -0.137 0.000 0.844 132 D CB 2.584 43.331 40.800 -0.089 0.000 1.669 132 D HN 0.132 nan 8.370 nan 0.000 0.513 133 V N 2.572 122.318 119.914 -0.279 0.000 2.847 133 V HA 0.145 4.265 4.120 0.000 0.000 0.364 133 V C 1.157 177.145 176.094 -0.177 0.000 1.374 133 V CA -0.369 61.717 62.300 -0.356 0.000 1.542 133 V CB -0.215 31.350 31.823 -0.429 0.000 1.471 133 V HN 0.483 nan 8.190 nan 0.000 0.557 134 S N 1.278 116.916 115.700 -0.104 0.000 2.569 134 S HA 0.581 5.051 4.470 0.000 0.000 0.274 134 S C 0.748 175.338 174.600 -0.017 0.000 1.353 134 S CA 0.964 59.145 58.200 -0.031 0.000 1.023 134 S CB 0.982 64.175 63.200 -0.012 0.000 0.876 134 S HN 1.061 nan 8.310 nan 0.000 0.540 135 G N 2.449 111.268 108.800 0.032 0.000 2.470 135 G HA2 0.144 4.104 3.960 0.000 0.000 0.145 135 G HA3 0.144 4.104 3.960 0.000 0.000 0.145 135 G C -0.682 174.269 174.900 0.085 0.000 1.223 135 G CA -0.164 44.959 45.100 0.039 0.000 1.058 135 G HN 0.678 nan 8.290 nan 0.000 0.469 136 I N 1.027 121.636 120.570 0.066 0.000 3.852 136 I HA 0.286 4.456 4.170 0.000 0.000 0.170 136 I C 1.172 177.342 176.117 0.088 0.000 1.534 136 I CA -0.009 61.342 61.300 0.084 0.000 0.791 136 I CB -0.153 37.877 38.000 0.051 0.000 1.878 136 I HN 0.506 nan 8.210 nan 0.000 0.942 137 D N 2.084 122.512 120.400 0.047 0.000 5.290 137 D HA -0.220 4.420 4.640 0.000 0.000 0.213 137 D C 1.333 177.582 176.300 -0.085 0.000 1.366 137 D CA 0.475 54.476 54.000 0.001 0.000 0.836 137 D CB 0.145 40.940 40.800 -0.008 0.000 1.333 137 D HN 0.481 nan 8.370 nan 0.000 0.758 138 K N 2.944 123.219 120.400 -0.208 0.000 2.127 138 K HA -0.305 4.015 4.320 0.000 0.000 0.212 138 K C 1.742 178.170 176.600 -0.286 0.000 1.050 138 K CA 1.869 57.836 56.287 -0.534 0.000 0.929 138 K CB 0.151 32.156 32.500 -0.824 0.000 0.715 138 K HN 0.583 nan 8.250 nan 0.000 0.457 139 Q N 0.212 119.910 119.800 -0.171 0.000 1.946 139 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 139 Q C 2.337 178.288 176.000 -0.082 0.000 0.979 139 Q CA 1.425 57.163 55.803 -0.109 0.000 0.834 139 Q CB -0.269 28.422 28.738 -0.078 0.000 0.899 139 Q HN 0.306 nan 8.270 nan 0.000 0.431 140 L N 0.817 122.002 121.223 -0.063 0.000 2.151 140 L HA -0.312 4.028 4.340 0.000 0.000 0.219 140 L C 2.430 179.266 176.870 -0.056 0.000 1.083 140 L CA 1.195 56.008 54.840 -0.045 0.000 0.782 140 L CB -0.818 41.224 42.059 -0.029 0.000 0.891 140 L HN 0.152 nan 8.230 nan 0.000 0.439 141 V N -0.358 119.510 119.914 -0.076 0.000 2.237 141 V HA -0.207 3.913 4.120 0.000 0.000 0.245 141 V C 2.627 178.677 176.094 -0.073 0.000 1.046 141 V CA 2.034 64.281 62.300 -0.088 0.000 1.007 141 V CB -1.527 30.241 31.823 -0.091 0.000 0.638 141 V HN 0.564 nan 8.190 nan 0.000 0.445 142 G N -0.649 108.117 108.800 -0.057 0.000 2.514 142 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 142 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 142 G C 1.436 176.327 174.900 -0.013 0.000 1.198 142 G CA 1.005 46.098 45.100 -0.012 0.000 0.780 142 G HN 0.566 nan 8.290 nan 0.000 0.565 143 Q N -0.512 119.273 119.800 -0.025 0.000 2.528 143 Q HA -0.041 4.299 4.340 0.000 0.000 0.217 143 Q C 2.180 178.172 176.000 -0.014 0.000 0.988 143 Q CA 0.853 56.645 55.803 -0.017 0.000 0.900 143 Q CB -0.026 28.698 28.738 -0.023 0.000 0.947 143 Q HN 0.475 nan 8.270 nan 0.000 0.502 144 V N -1.674 118.221 119.914 -0.032 0.000 3.054 144 V HA 0.074 4.194 4.120 0.000 0.000 0.227 144 V C 1.808 177.864 176.094 -0.063 0.000 1.252 144 V CA 0.827 63.100 62.300 -0.045 0.000 1.279 144 V CB -0.742 31.025 31.823 -0.093 0.000 1.118 144 V HN 0.272 nan 8.190 nan 0.000 0.504 145 A N 1.042 123.802 122.820 -0.100 0.000 1.863 145 A HA -0.310 4.010 4.320 0.000 0.000 0.218 145 A C 2.381 179.946 177.584 -0.032 0.000 1.233 145 A CA 3.347 55.315 52.037 -0.115 0.000 0.655 145 A CB -1.369 17.564 19.000 -0.111 0.000 0.839 145 A HN 0.800 nan 8.150 nan 0.000 0.454 146 A N -0.396 122.442 122.820 0.030 0.000 1.971 146 A HA -0.336 3.984 4.320 0.000 0.000 0.222 146 A C 1.864 179.475 177.584 0.044 0.000 1.182 146 A CA 2.570 54.648 52.037 0.069 0.000 0.649 146 A CB -0.997 18.042 19.000 0.066 0.000 0.818 146 A HN 0.661 nan 8.150 nan 0.000 0.458 147 N N -0.383 118.333 118.700 0.027 0.000 2.043 147 N HA -0.115 4.625 4.740 0.000 0.000 0.193 147 N C 1.566 177.099 175.510 0.038 0.000 1.037 147 N CA 1.500 54.570 53.050 0.033 0.000 0.851 147 N CB -0.646 37.864 38.487 0.038 0.000 1.027 147 N HN 0.221 nan 8.380 nan 0.000 0.422 148 V N 1.224 121.161 119.914 0.039 0.000 2.407 148 V HA -0.203 3.917 4.120 0.000 0.000 0.248 148 V C 2.460 178.568 176.094 0.023 0.000 1.055 148 V CA 1.413 63.742 62.300 0.048 0.000 1.049 148 V CB -0.398 31.464 31.823 0.066 0.000 0.662 148 V HN 0.317 nan 8.190 nan 0.000 0.455 149 R N 0.275 120.792 120.500 0.028 0.000 2.171 149 R HA -0.264 4.076 4.340 0.000 0.000 0.226 149 R C 2.405 178.733 176.300 0.046 0.000 1.113 149 R CA 2.450 58.583 56.100 0.054 0.000 0.887 149 R CB -0.531 29.836 30.300 0.111 0.000 0.830 149 R HN 0.357 nan 8.270 nan 0.000 0.432 150 K N -0.356 120.074 120.400 0.050 0.000 2.159 150 K HA -0.265 4.055 4.320 0.000 0.000 0.217 150 K C 1.885 178.496 176.600 0.020 0.000 1.048 150 K CA 2.598 58.911 56.287 0.043 0.000 0.941 150 K CB -0.630 31.893 32.500 0.039 0.000 0.738 150 K HN 0.230 nan 8.250 nan 0.000 0.469 151 V N -0.164 119.737 119.914 -0.022 0.000 2.680 151 V HA -0.248 3.872 4.120 0.000 0.000 0.267 151 V C 0.865 176.847 176.094 -0.186 0.000 1.137 151 V CA 1.864 64.090 62.300 -0.123 0.000 1.143 151 V CB -0.830 30.904 31.823 -0.148 0.000 0.711 151 V HN 0.354 nan 8.190 nan 0.000 0.490 152 R N -0.166 120.307 120.500 -0.045 0.000 3.072 152 R HA 0.262 4.602 4.340 0.000 0.000 0.293 152 R C -1.012 175.344 176.300 0.093 0.000 1.210 152 R CA -0.304 55.813 56.100 0.027 0.000 1.121 152 R CB 0.641 30.926 30.300 -0.024 0.000 1.286 152 R HN 0.275 nan 8.270 nan 0.000 0.393 153 K N 5.175 125.644 120.400 0.115 0.000 2.339 153 K HA 0.290 4.610 4.320 0.000 0.000 0.286 153 K C -2.187 174.492 176.600 0.131 0.000 1.050 153 K CA -1.658 54.696 56.287 0.112 0.000 0.956 153 K CB 0.696 33.255 32.500 0.099 0.000 0.990 153 K HN 0.342 nan 8.250 nan 0.000 0.475 154 P HA -0.112 nan 4.420 nan 0.000 0.261 154 P C -0.661 176.714 177.300 0.124 0.000 1.183 154 P CA 0.062 63.239 63.100 0.128 0.000 0.761 154 P CB 0.372 32.137 31.700 0.107 0.000 0.785 155 D N 2.752 123.242 120.400 0.149 0.000 2.341 155 D HA 0.226 4.866 4.640 0.000 0.000 0.245 155 D C -0.025 176.363 176.300 0.147 0.000 1.106 155 D CA -0.554 53.546 54.000 0.167 0.000 0.905 155 D CB 0.651 41.575 40.800 0.206 0.000 1.202 155 D HN 0.264 nan 8.370 nan 0.000 0.426 156 A N 3.191 126.110 122.820 0.166 0.000 3.117 156 A HA 0.295 4.615 4.320 0.000 0.000 0.255 156 A C -0.666 176.859 177.584 -0.098 0.000 1.583 156 A CA -0.174 51.877 52.037 0.023 0.000 1.234 156 A CB -0.954 18.027 19.000 -0.030 0.000 1.076 156 A HN 0.655 nan 8.150 nan 0.000 0.653 157 Y N -2.325 117.911 120.300 -0.107 0.000 2.508 157 Y HA 0.134 4.684 4.550 0.000 0.000 0.292 157 Y C 1.010 176.571 175.900 -0.566 0.000 1.038 157 Y CA -0.085 57.834 58.100 -0.302 0.000 0.969 157 Y CB 0.740 39.041 38.460 -0.265 0.000 1.388 157 Y HN 0.574 nan 8.280 nan 0.000 0.570 158 H N -0.821 118.354 119.070 0.175 0.000 3.043 158 H HA 0.283 4.839 4.556 0.000 0.000 0.244 158 H C 1.219 176.578 175.328 0.052 0.000 1.199 158 H CA 0.069 56.167 56.048 0.082 0.000 0.956 158 H CB 0.512 30.311 29.762 0.061 0.000 2.305 158 H HN 0.347 nan 8.280 nan 0.000 0.665 159 G N 2.673 111.556 108.800 0.139 0.000 2.332 159 G HA2 -0.341 3.619 3.960 0.000 0.000 0.275 159 G HA3 -0.341 3.619 3.960 0.000 0.000 0.275 159 G C 0.390 175.351 174.900 0.102 0.000 0.825 159 G CA 0.778 45.942 45.100 0.107 0.000 1.070 159 G HN 0.328 nan 8.290 nan 0.000 0.470 160 K N -0.197 120.280 120.400 0.128 0.000 2.120 160 K HA 0.560 4.880 4.320 0.000 0.000 0.245 160 K C 1.198 177.931 176.600 0.222 0.000 1.024 160 K CA 0.150 56.500 56.287 0.106 0.000 0.906 160 K CB 0.468 33.045 32.500 0.129 0.000 1.051 160 K HN 1.090 nan 8.250 nan 0.000 0.491 161 G N -0.482 108.529 108.800 0.351 0.000 2.796 161 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 161 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 161 G C -0.406 174.608 174.900 0.189 0.000 1.381 161 G CA -0.702 44.600 45.100 0.337 0.000 0.867 161 G HN 0.438 nan 8.290 nan 0.000 0.552 162 V N 1.023 121.020 119.914 0.138 0.000 2.901 162 V HA 0.078 4.198 4.120 0.000 0.000 0.290 162 V C 1.131 177.293 176.094 0.114 0.000 1.326 162 V CA 1.767 64.125 62.300 0.096 0.000 1.395 162 V CB -0.271 31.596 31.823 0.073 0.000 0.849 162 V HN 0.854 nan 8.190 nan 0.000 0.504 163 R N 3.817 124.376 120.500 0.099 0.000 2.548 163 R HA 0.343 4.683 4.340 0.000 0.000 0.280 163 R C -1.247 175.140 176.300 0.145 0.000 1.061 163 R CA -0.850 55.334 56.100 0.140 0.000 0.915 163 R CB 1.398 31.761 30.300 0.105 0.000 1.210 163 R HN 0.476 nan 8.270 nan 0.000 0.442 164 F N 4.370 124.332 119.950 0.019 0.000 2.552 164 F HA -0.074 4.453 4.527 0.000 0.000 0.342 164 F C 1.540 177.348 175.800 0.014 0.000 1.257 164 F CA 0.489 58.497 58.000 0.013 0.000 1.058 164 F CB -0.392 38.614 39.000 0.009 0.000 1.288 164 F HN 0.430 nan 8.300 nan 0.000 0.627 165 V N 1.962 121.925 119.914 0.081 0.000 0.790 165 V HA -0.392 3.728 4.120 0.000 0.000 0.095 165 V C 1.584 177.727 176.094 0.082 0.000 0.799 165 V CA 1.571 63.907 62.300 0.060 0.000 3.060 165 V CB -1.728 30.122 31.823 0.045 0.000 0.268 165 V HN 0.830 nan 8.190 nan 0.000 0.140 166 G N 1.912 110.760 108.800 0.080 0.000 2.588 166 G HA2 0.405 4.365 3.960 0.000 0.000 0.297 166 G HA3 0.405 4.365 3.960 0.000 0.000 0.297 166 G C -0.327 174.621 174.900 0.080 0.000 0.874 166 G CA 0.560 45.699 45.100 0.065 0.000 1.607 166 G HN 0.833 nan 8.290 nan 0.000 0.486 167 E N 1.640 121.886 120.200 0.078 0.000 2.158 167 E HA 0.261 4.611 4.350 0.000 0.000 0.271 167 E C -0.007 176.618 176.600 0.043 0.000 0.911 167 E CA -0.737 55.708 56.400 0.076 0.000 0.767 167 E CB 1.005 30.773 29.700 0.114 0.000 1.120 167 E HN 0.462 nan 8.360 nan 0.000 0.405 168 Q N 4.964 124.778 119.800 0.023 0.000 2.293 168 Q HA 0.346 4.686 4.340 0.000 0.000 0.263 168 Q C -0.807 175.198 176.000 0.008 0.000 1.002 168 Q CA -0.025 55.784 55.803 0.010 0.000 0.910 168 Q CB 0.410 29.146 28.738 -0.003 0.000 1.185 168 Q HN 0.628 nan 8.270 nan 0.000 0.401 169 I N 3.753 124.328 120.570 0.009 0.000 2.529 169 I HA 0.366 4.536 4.170 0.000 0.000 0.284 169 I C -0.247 175.866 176.117 -0.007 0.000 1.088 169 I CA -0.790 60.513 61.300 0.006 0.000 1.062 169 I CB 1.605 39.619 38.000 0.023 0.000 1.218 169 I HN 0.671 nan 8.210 nan 0.000 0.442 170 A N 6.624 129.431 122.820 -0.021 0.000 2.366 170 A HA 0.731 5.051 4.320 0.000 0.000 0.250 170 A C -0.559 176.991 177.584 -0.056 0.000 1.099 170 A CA 0.125 52.139 52.037 -0.039 0.000 0.794 170 A CB 0.331 19.302 19.000 -0.048 0.000 1.056 170 A HN 0.619 nan 8.150 nan 0.000 0.499 171 L N 1.076 122.248 121.223 -0.085 0.000 2.485 171 L HA 0.315 4.655 4.340 0.000 0.000 0.260 171 L C 0.881 177.620 176.870 -0.217 0.000 0.998 171 L CA -0.266 54.492 54.840 -0.135 0.000 0.883 171 L CB 1.081 43.079 42.059 -0.102 0.000 1.196 171 L HN 1.020 nan 8.230 nan 0.000 0.443 172 K N 2.897 123.105 120.400 -0.319 0.000 2.471 172 K HA 0.005 4.325 4.320 0.000 0.000 0.228 172 K C 0.291 176.679 176.600 -0.353 0.000 0.710 172 K CA 2.426 58.470 56.287 -0.404 0.000 0.900 172 K CB 0.016 32.104 32.500 -0.687 0.000 0.385 172 K HN 0.786 nan 8.250 nan 0.000 0.972 173 A N -2.230 120.300 122.820 -0.484 0.000 2.602 173 A HA 0.467 4.787 4.320 0.000 0.000 0.301 173 A C -0.278 177.276 177.584 -0.050 0.000 0.972 173 A CA -0.445 51.468 52.037 -0.206 0.000 0.704 173 A CB 0.246 19.173 19.000 -0.122 0.000 1.264 173 A HN 0.614 nan 8.150 nan 0.000 0.410 174 G N 0.852 109.709 108.800 0.095 0.000 3.227 174 G HA2 0.548 4.508 3.960 0.000 0.000 0.171 174 G HA3 0.548 4.508 3.960 0.000 0.000 0.171 174 G C 0.011 174.978 174.900 0.112 0.000 1.463 174 G CA -0.342 44.883 45.100 0.209 0.000 1.016 174 G HN 0.703 nan 8.290 nan 0.000 0.594 175 K N 0.000 120.452 120.400 0.086 0.000 2.780 175 K HA 0.000 4.320 4.320 0.000 0.000 0.191 175 K CA 0.000 56.320 56.287 0.055 0.000 0.838 175 K CB 0.000 32.526 32.500 0.044 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543