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 3eaa_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFDTYIKLDK VDGESTDDKH KKWIEVLGFA WGAGNECTXE SGTQGLNTGK DATA SEQUENCE AXXSVLRVTK WXDCASVKLA SAAVQGQNFP TLELEICTQA GDKFAFCIYK DATA SEQUENCE FTHVAVSSYQ CSGATGGSDR PQETIDFAYK EVTWEYVPQD QNGKAGGKIG DATA SEQUENCE PEGWSLITNK KK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 F N 0.579 120.578 119.950 0.083 0.000 2.943 3 F HA -0.124 4.403 4.527 -0.000 0.000 0.258 3 F C -0.076 175.758 175.800 0.056 0.000 0.995 3 F CA 1.137 59.249 58.000 0.186 0.000 0.896 3 F CB -2.341 36.779 39.000 0.200 0.000 0.821 3 F HN 0.793 nan 8.300 nan 0.000 0.828 4 D N 1.861 122.246 120.400 -0.025 0.000 2.343 4 D HA 0.406 5.046 4.640 -0.000 0.000 0.255 4 D C 0.420 176.472 176.300 -0.413 0.000 1.187 4 D CA 0.968 54.833 54.000 -0.225 0.000 0.875 4 D CB 1.429 42.095 40.800 -0.223 0.000 1.136 4 D HN 0.583 nan 8.370 nan 0.000 0.469 5 T N 2.794 117.067 114.554 -0.468 0.000 2.771 5 T HA 0.407 4.757 4.350 -0.000 0.000 0.281 5 T C -0.379 173.991 174.700 -0.550 0.000 0.982 5 T CA -0.543 61.326 62.100 -0.384 0.000 0.978 5 T CB 0.487 69.296 68.868 -0.097 0.000 0.930 5 T HN 0.152 nan 8.240 nan 0.000 0.447 6 Y N 1.538 121.764 120.300 -0.124 0.000 2.562 6 Y HA 0.768 5.318 4.550 0.000 0.000 0.343 6 Y C -0.086 175.989 175.900 0.293 0.000 1.025 6 Y CA -1.474 56.647 58.100 0.034 0.000 1.082 6 Y CB 1.708 40.033 38.460 -0.226 0.000 1.264 6 Y HN 0.525 nan 8.280 nan 0.000 0.478 7 I N 1.969 122.887 120.570 0.580 0.000 2.656 7 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 7 I C -1.551 174.514 176.117 -0.086 0.000 1.144 7 I CA -0.833 60.624 61.300 0.261 0.000 1.038 7 I CB 1.908 39.920 38.000 0.020 0.000 1.244 7 I HN 0.677 nan 8.210 nan 0.000 0.420 8 K N 7.791 127.873 120.400 -0.530 0.000 2.270 8 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 8 K C -2.118 174.168 176.600 -0.524 0.000 0.936 8 K CA -0.573 55.177 56.287 -0.894 0.000 0.809 8 K CB 1.738 33.231 32.500 -1.678 0.000 1.131 8 K HN 0.616 nan 8.250 nan 0.000 0.427 9 L N 2.811 123.781 121.223 -0.422 0.000 2.362 9 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 9 L C -0.773 176.006 176.870 -0.153 0.000 1.002 9 L CA -1.070 53.585 54.840 -0.309 0.000 0.818 9 L CB 2.098 43.937 42.059 -0.367 0.000 1.298 9 L HN 0.718 nan 8.230 nan 0.000 0.420 10 D N 4.215 124.611 120.400 -0.006 0.000 2.382 10 D HA 0.035 4.675 4.640 -0.000 0.000 0.259 10 D C 0.023 176.389 176.300 0.110 0.000 1.224 10 D CA 0.364 54.394 54.000 0.051 0.000 0.894 10 D CB 0.591 41.444 40.800 0.089 0.000 1.127 10 D HN 0.380 nan 8.370 nan 0.000 0.487 11 K N 0.523 120.944 120.400 0.035 0.000 3.244 11 K HA -0.141 4.179 4.320 -0.000 0.000 0.270 11 K C -1.044 175.601 176.600 0.076 0.000 1.016 11 K CA 0.158 56.472 56.287 0.045 0.000 0.754 11 K CB -0.911 31.614 32.500 0.043 0.000 1.326 11 K HN 0.241 nan 8.250 nan 0.000 0.465 12 V N 1.610 121.546 119.914 0.037 0.000 2.791 12 V HA 0.046 4.166 4.120 -0.000 0.000 0.258 12 V C -0.341 175.752 176.094 -0.001 0.000 0.875 12 V CA -0.884 61.441 62.300 0.042 0.000 0.922 12 V CB 1.170 33.023 31.823 0.049 0.000 1.034 12 V HN 0.211 nan 8.190 nan 0.000 0.492 13 D N 3.208 123.617 120.400 0.016 0.000 2.412 13 D HA 0.262 4.901 4.640 -0.000 0.000 0.257 13 D C 0.828 177.157 176.300 0.048 0.000 1.217 13 D CA 0.786 54.800 54.000 0.023 0.000 0.897 13 D CB 2.205 43.028 40.800 0.038 0.000 1.132 13 D HN 0.547 nan 8.370 nan 0.000 0.493 14 G N 1.511 110.348 108.800 0.062 0.000 2.666 14 G HA2 0.105 4.065 3.960 -0.000 0.000 0.207 14 G HA3 0.105 4.065 3.960 -0.000 0.000 0.207 14 G C 0.478 175.454 174.900 0.126 0.000 1.481 14 G CA -0.213 44.951 45.100 0.105 0.000 1.071 14 G HN 0.489 nan 8.290 nan 0.000 0.572 15 E N -1.376 118.919 120.200 0.158 0.000 2.641 15 E HA 0.230 4.580 4.350 -0.000 0.000 0.224 15 E C 0.963 177.663 176.600 0.167 0.000 0.951 15 E CA -0.231 56.257 56.400 0.146 0.000 1.102 15 E CB 0.655 30.438 29.700 0.137 0.000 1.091 15 E HN 0.347 nan 8.360 nan 0.000 0.507 16 S N -0.931 114.902 115.700 0.221 0.000 2.580 16 S HA 0.020 4.490 4.470 -0.000 0.000 0.261 16 S C 0.870 175.566 174.600 0.159 0.000 1.366 16 S CA 0.828 59.167 58.200 0.232 0.000 0.996 16 S CB 0.749 64.141 63.200 0.321 0.000 0.902 16 S HN 0.235 nan 8.310 nan 0.000 0.566 17 T N 0.413 115.044 114.554 0.128 0.000 3.051 17 T HA 0.108 4.458 4.350 -0.000 0.000 0.254 17 T C -0.079 174.645 174.700 0.040 0.000 0.916 17 T CA -0.065 62.083 62.100 0.081 0.000 0.894 17 T CB -0.218 68.699 68.868 0.081 0.000 1.251 17 T HN 0.861 nan 8.240 nan 0.000 0.517 18 D N 3.011 123.426 120.400 0.025 0.000 2.449 18 D HA -0.045 4.595 4.640 -0.000 0.000 0.236 18 D C 0.159 176.415 176.300 -0.074 0.000 1.149 18 D CA -0.003 53.987 54.000 -0.018 0.000 0.878 18 D CB 0.955 41.744 40.800 -0.018 0.000 1.198 18 D HN -0.047 nan 8.370 nan 0.000 0.446 19 D N 2.576 122.941 120.400 -0.058 0.000 2.204 19 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 19 D C 1.950 178.153 176.300 -0.160 0.000 1.006 19 D CA 3.203 57.156 54.000 -0.078 0.000 0.855 19 D CB -0.500 40.266 40.800 -0.056 0.000 0.946 19 D HN 0.776 nan 8.370 nan 0.000 0.448 20 K N 1.019 121.277 120.400 -0.237 0.000 2.504 20 K HA -0.079 4.241 4.320 -0.000 0.000 0.195 20 K C 1.030 177.051 176.600 -0.964 0.000 1.036 20 K CA 0.968 56.967 56.287 -0.479 0.000 0.984 20 K CB -0.552 31.671 32.500 -0.462 0.000 0.788 20 K HN 0.500 nan 8.250 nan 0.000 0.488 21 H N 0.472 119.147 119.070 -0.659 0.000 2.616 21 H HA 0.201 4.757 4.556 0.000 0.000 0.229 21 H C -1.017 174.122 175.328 -0.315 0.000 1.418 21 H CA -0.696 54.726 56.048 -1.043 0.000 1.248 21 H CB 0.241 28.996 29.762 -1.677 0.000 1.822 21 H HN 0.300 nan 8.280 nan 0.000 0.522 22 K N 1.363 121.776 120.400 0.022 0.000 2.416 22 K HA 0.033 4.353 4.320 -0.000 0.000 0.283 22 K C 0.616 177.389 176.600 0.288 0.000 1.037 22 K CA -0.014 56.354 56.287 0.136 0.000 0.995 22 K CB 0.943 33.488 32.500 0.076 0.000 0.938 22 K HN 0.317 nan 8.250 nan 0.000 0.475 23 K N 0.381 120.917 120.400 0.227 0.000 3.426 23 K HA -0.208 4.112 4.320 -0.000 0.000 0.315 23 K C -0.447 176.308 176.600 0.258 0.000 1.293 23 K CA 0.874 57.282 56.287 0.202 0.000 0.955 23 K CB -0.984 31.592 32.500 0.128 0.000 1.238 23 K HN 0.509 nan 8.250 nan 0.000 0.441 24 W N 0.735 122.078 121.300 0.070 0.000 2.042 24 W HA 0.236 4.896 4.660 -0.000 0.000 0.358 24 W C 0.861 177.455 176.519 0.125 0.000 1.325 24 W CA -0.242 57.162 57.345 0.099 0.000 1.311 24 W CB 0.194 29.738 29.460 0.141 0.000 1.210 24 W HN -0.070 nan 8.180 nan 0.000 0.620 25 I N 1.809 122.580 120.570 0.335 0.000 2.325 25 I HA 0.041 4.211 4.170 -0.000 0.000 0.291 25 I C 0.246 176.531 176.117 0.280 0.000 1.019 25 I CA -0.359 61.085 61.300 0.241 0.000 1.302 25 I CB 0.490 38.570 38.000 0.133 0.000 1.401 25 I HN 0.193 nan 8.210 nan 0.000 0.485 26 E N 5.149 125.486 120.200 0.228 0.000 2.324 26 E HA 0.322 4.671 4.350 -0.000 0.000 0.271 26 E C -0.684 175.918 176.600 0.005 0.000 1.028 26 E CA -0.205 56.264 56.400 0.114 0.000 0.890 26 E CB 1.654 31.427 29.700 0.122 0.000 1.004 26 E HN 0.409 nan 8.360 nan 0.000 0.431 27 V N 4.989 124.851 119.914 -0.085 0.000 2.823 27 V HA 0.275 4.395 4.120 -0.000 0.000 0.312 27 V C 0.230 176.235 176.094 -0.148 0.000 1.072 27 V CA -0.475 61.767 62.300 -0.096 0.000 0.937 27 V CB 1.489 33.303 31.823 -0.014 0.000 1.013 27 V HN 0.731 nan 8.190 nan 0.000 0.430 28 L N 4.717 125.828 121.223 -0.187 0.000 2.115 28 L HA 0.516 4.856 4.340 -0.000 0.000 0.200 28 L C 1.322 178.134 176.870 -0.096 0.000 1.094 28 L CA 1.127 55.857 54.840 -0.183 0.000 0.769 28 L CB -0.579 41.303 42.059 -0.296 0.000 0.931 28 L HN 0.763 nan 8.230 nan 0.000 0.455 29 G N -1.690 107.048 108.800 -0.102 0.000 2.473 29 G HA2 0.453 4.413 3.960 -0.000 0.000 0.321 29 G HA3 0.453 4.413 3.960 -0.000 0.000 0.321 29 G C -0.436 174.461 174.900 -0.006 0.000 1.200 29 G CA -0.396 44.636 45.100 -0.112 0.000 0.963 29 G HN 0.217 nan 8.290 nan 0.000 0.483 30 F N 0.271 120.205 119.950 -0.026 0.000 2.537 30 F HA 0.692 5.219 4.527 0.000 0.000 0.275 30 F C 1.070 176.890 175.800 0.033 0.000 0.947 30 F CA 0.105 58.102 58.000 -0.005 0.000 1.238 30 F CB -0.454 38.534 39.000 -0.020 0.000 1.071 30 F HN 1.137 nan 8.300 nan 0.000 0.749 31 A N 0.856 123.522 122.820 -0.257 0.000 2.053 31 A HA 0.015 4.335 4.320 -0.000 0.000 0.540 31 A C -0.775 176.986 177.584 0.294 0.000 0.375 31 A CA 0.944 52.969 52.037 -0.019 0.000 0.339 31 A CB -1.883 17.080 19.000 -0.062 0.000 3.142 31 A HN 1.201 nan 8.150 nan 0.000 0.431 32 W N 1.874 123.233 121.300 0.097 0.000 3.275 32 W HA 0.579 5.239 4.660 -0.001 0.000 0.306 32 W C -0.080 176.489 176.519 0.082 0.000 1.259 32 W CA 0.413 57.824 57.345 0.110 0.000 1.194 32 W CB 0.921 30.435 29.460 0.090 0.000 1.375 32 W HN 1.830 nan 8.180 nan 0.000 0.564 33 G N 1.559 109.636 108.800 -1.205 0.000 2.698 33 G HA2 0.896 4.856 3.960 -0.000 0.000 0.293 33 G HA3 0.896 4.856 3.960 -0.000 0.000 0.293 33 G C -2.037 172.111 174.900 -1.254 0.000 1.437 33 G CA -0.111 44.333 45.100 -1.093 0.000 0.852 33 G HN 1.322 nan 8.290 nan 0.000 0.499 34 A N -0.947 121.358 122.820 -0.858 0.000 2.602 34 A HA 1.123 5.443 4.320 -0.000 0.000 0.290 34 A C -0.103 177.294 177.584 -0.313 0.000 1.114 34 A CA -0.050 51.685 52.037 -0.503 0.000 0.683 34 A CB 1.746 20.508 19.000 -0.396 0.000 1.281 34 A HN 2.607 nan 8.150 nan 0.000 0.416 35 G N -0.201 108.462 108.800 -0.229 0.000 2.358 35 G HA2 0.526 4.486 3.960 -0.000 0.000 0.301 35 G HA3 0.526 4.486 3.960 -0.000 0.000 0.301 35 G C -1.197 173.613 174.900 -0.151 0.000 1.539 35 G CA -0.176 44.818 45.100 -0.176 0.000 0.893 35 G HN 1.631 nan 8.290 nan 0.000 0.636 36 N N -1.309 117.317 118.700 -0.123 0.000 2.604 36 N HA 0.543 5.283 4.740 -0.000 0.000 0.297 36 N C 0.163 175.633 175.510 -0.067 0.000 1.266 36 N CA -0.477 52.514 53.050 -0.098 0.000 0.961 36 N CB 0.937 39.368 38.487 -0.092 0.000 1.166 36 N HN 0.709 nan 8.380 nan 0.000 0.601 37 E N -1.339 118.834 120.200 -0.046 0.000 2.341 37 E HA 0.213 4.563 4.350 -0.000 0.000 0.279 37 E C -0.864 175.721 176.600 -0.025 0.000 1.395 37 E CA -0.750 55.630 56.400 -0.033 0.000 1.648 37 E CB -0.256 29.430 29.700 -0.022 0.000 1.524 37 E HN 0.400 nan 8.360 nan 0.000 0.462 38 C N 2.512 121.795 119.300 -0.029 0.000 2.349 38 C HA 0.244 4.704 4.460 -0.000 0.000 0.348 38 C C 0.698 175.676 174.990 -0.020 0.000 1.223 38 C CA -0.123 58.882 59.018 -0.022 0.000 1.746 38 C CB -0.877 26.848 27.740 -0.024 0.000 2.360 38 C HN 0.658 nan 8.230 nan 0.000 0.533 42 S N -0.701 114.997 115.700 -0.003 0.000 3.706 42 S HA 0.325 4.795 4.470 -0.000 0.000 0.363 42 S C 1.665 176.264 174.600 -0.002 0.000 0.999 42 S CA 2.073 60.271 58.200 -0.003 0.000 1.143 42 S CB -2.108 61.090 63.200 -0.004 0.000 0.902 42 S HN 2.256 nan 8.310 nan 0.000 0.476 43 G N -1.973 106.826 108.800 -0.001 0.000 4.251 43 G HA2 0.675 4.635 3.960 -0.000 0.000 0.147 43 G HA3 0.675 4.635 3.960 -0.000 0.000 0.147 43 G C 0.365 175.265 174.900 0.001 0.000 1.014 43 G CA 1.274 46.373 45.100 -0.000 0.000 0.831 43 G HN 1.819 nan 8.290 nan 0.000 0.539 44 T N 0.147 114.702 114.554 0.001 0.000 2.867 44 T HA 0.615 4.964 4.350 -0.000 0.000 0.282 44 T C 0.867 175.568 174.700 0.003 0.000 1.000 44 T CA -0.312 61.789 62.100 0.002 0.000 1.042 44 T CB 1.442 70.312 68.868 0.003 0.000 0.973 44 T HN -0.035 nan 8.240 nan 0.000 0.465 45 Q N 1.949 121.751 119.800 0.004 0.000 2.033 45 Q HA 0.050 4.390 4.340 -0.000 0.000 0.196 45 Q C 1.279 177.282 176.000 0.005 0.000 0.970 45 Q CA 1.439 57.244 55.803 0.004 0.000 0.828 45 Q CB -0.524 28.217 28.738 0.005 0.000 0.895 45 Q HN 0.892 nan 8.270 nan 0.000 0.440 46 G N 0.241 109.045 108.800 0.007 0.000 2.653 46 G HA2 0.215 4.175 3.960 -0.000 0.000 0.265 46 G HA3 0.215 4.175 3.960 -0.000 0.000 0.265 46 G C 0.894 175.798 174.900 0.007 0.000 1.237 46 G CA -0.498 44.607 45.100 0.008 0.000 0.946 46 G HN 0.306 nan 8.290 nan 0.000 0.522 47 L N 0.492 121.720 121.223 0.008 0.000 2.034 47 L HA 0.111 4.451 4.340 -0.000 0.000 0.203 47 L C 1.893 178.765 176.870 0.004 0.000 1.074 47 L CA 1.476 56.319 54.840 0.005 0.000 0.748 47 L CB -0.865 41.197 42.059 0.005 0.000 0.905 47 L HN 0.962 nan 8.230 nan 0.000 0.439 48 N N -0.869 117.835 118.700 0.008 0.000 2.846 48 N HA -0.190 4.550 4.740 -0.000 0.000 0.262 48 N C 0.720 176.234 175.510 0.005 0.000 1.137 48 N CA 0.724 53.779 53.050 0.009 0.000 0.666 48 N CB -2.547 35.943 38.487 0.006 0.000 0.945 48 N HN 0.278 nan 8.380 nan 0.000 0.567 49 T N -0.797 113.762 114.554 0.008 0.000 2.995 49 T HA 0.383 4.733 4.350 -0.000 0.000 0.269 49 T C 2.096 176.797 174.700 0.001 0.000 1.091 49 T CA 2.745 64.846 62.100 0.001 0.000 1.128 49 T CB -0.818 68.053 68.868 0.005 0.000 0.891 49 T HN 2.509 nan 8.240 nan 0.000 0.492 50 G N 1.452 110.260 108.800 0.014 0.000 2.591 50 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.298 50 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.298 50 G C -0.147 174.770 174.900 0.028 0.000 1.195 50 G CA 0.329 45.441 45.100 0.019 0.000 0.989 50 G HN 0.633 nan 8.290 nan 0.000 0.551 51 K N 1.043 121.455 120.400 0.021 0.000 2.123 51 K HA 0.698 5.018 4.320 -0.000 0.000 0.248 51 K C 0.732 177.332 176.600 -0.000 0.000 0.969 51 K CA 0.135 56.444 56.287 0.038 0.000 0.882 51 K CB 1.511 34.034 32.500 0.038 0.000 1.080 51 K HN 0.948 nan 8.250 nan 0.000 0.441 56 V N 1.693 121.728 119.914 0.202 0.000 3.287 56 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 56 V C 0.584 176.901 176.094 0.372 0.000 1.103 56 V CA -0.274 62.233 62.300 0.346 0.000 1.159 56 V CB 0.669 32.599 31.823 0.179 0.000 1.036 56 V HN 0.879 nan 8.190 nan 0.000 0.487 57 L N 3.788 125.219 121.223 0.346 0.000 2.289 57 L HA 0.482 4.822 4.340 -0.000 0.000 0.285 57 L C 0.145 177.127 176.870 0.186 0.000 1.049 57 L CA 0.125 55.115 54.840 0.250 0.000 0.804 57 L CB 0.877 42.908 42.059 -0.047 0.000 1.195 57 L HN 0.525 nan 8.230 nan 0.000 0.428 58 R N 4.741 125.335 120.500 0.158 0.000 2.275 58 R HA 0.489 4.829 4.340 -0.000 0.000 0.326 58 R C -1.163 175.186 176.300 0.081 0.000 0.973 58 R CA -0.738 55.409 56.100 0.077 0.000 0.854 58 R CB 1.516 31.831 30.300 0.025 0.000 1.156 58 R HN 0.471 nan 8.270 nan 0.000 0.487 59 V N 2.707 122.674 119.914 0.088 0.000 2.567 59 V HA 0.310 4.430 4.120 -0.000 0.000 0.289 59 V C 0.270 176.354 176.094 -0.015 0.000 1.049 59 V CA -0.073 62.283 62.300 0.093 0.000 0.969 59 V CB 2.064 34.022 31.823 0.226 0.000 0.995 59 V HN 0.703 nan 8.190 nan 0.000 0.471 60 T N 5.447 119.968 114.554 -0.054 0.000 2.841 60 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 60 T C -0.762 173.818 174.700 -0.201 0.000 1.000 60 T CA -0.853 61.161 62.100 -0.144 0.000 0.977 60 T CB 1.693 70.451 68.868 -0.182 0.000 0.979 60 T HN 0.830 nan 8.240 nan 0.000 0.446 61 K N 0.359 120.607 120.400 -0.253 0.000 2.658 61 K HA 0.516 4.836 4.320 -0.000 0.000 0.293 61 K C -1.587 174.862 176.600 -0.252 0.000 1.026 61 K CA -1.093 55.007 56.287 -0.312 0.000 0.871 61 K CB 0.701 33.140 32.500 -0.101 0.000 1.524 61 K HN 0.517 nan 8.250 nan 0.000 0.400 65 C N -0.349 119.010 119.300 0.098 0.000 2.562 65 C HA 0.748 5.208 4.460 -0.000 0.000 0.266 65 C C 2.142 177.177 174.990 0.074 0.000 1.382 65 C CA 0.597 59.661 59.018 0.077 0.000 1.742 65 C CB -1.417 26.366 27.740 0.071 0.000 1.812 65 C HN 0.621 nan 8.230 nan 0.000 0.559 66 A N 1.440 124.314 122.820 0.089 0.000 2.095 66 A HA 0.169 4.489 4.320 -0.000 0.000 0.212 66 A C 2.196 179.832 177.584 0.086 0.000 1.162 66 A CA 1.123 53.211 52.037 0.084 0.000 0.753 66 A CB -0.641 18.413 19.000 0.090 0.000 0.840 66 A HN 0.507 nan 8.150 nan 0.000 0.468 67 S N 0.373 116.137 115.700 0.106 0.000 2.401 67 S HA -0.257 4.212 4.470 -0.000 0.000 0.236 67 S C 1.857 176.451 174.600 -0.010 0.000 1.058 67 S CA 1.959 60.227 58.200 0.113 0.000 1.151 67 S CB -0.898 62.385 63.200 0.138 0.000 1.049 67 S HN 0.361 nan 8.310 nan 0.000 0.432 68 V N 2.760 122.668 119.914 -0.010 0.000 2.324 68 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 68 V C 2.409 178.471 176.094 -0.054 0.000 1.060 68 V CA 1.769 64.038 62.300 -0.052 0.000 1.042 68 V CB -0.651 31.164 31.823 -0.015 0.000 0.650 68 V HN 0.453 nan 8.190 nan 0.000 0.450 69 K N -0.139 120.262 120.400 0.002 0.000 2.097 69 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 69 K C 2.096 178.725 176.600 0.048 0.000 1.050 69 K CA 1.132 57.446 56.287 0.044 0.000 0.938 69 K CB -0.398 32.155 32.500 0.088 0.000 0.718 69 K HN 0.403 nan 8.250 nan 0.000 0.442 70 L N 0.859 122.092 121.223 0.016 0.000 2.056 70 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 70 L C 2.715 179.492 176.870 -0.156 0.000 1.078 70 L CA 1.121 55.969 54.840 0.014 0.000 0.749 70 L CB -0.743 41.383 42.059 0.111 0.000 0.901 70 L HN 0.106 nan 8.230 nan 0.000 0.433 71 A N -0.138 122.435 122.820 -0.411 0.000 1.858 71 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 71 A C 2.521 179.961 177.584 -0.240 0.000 1.190 71 A CA 2.244 53.912 52.037 -0.615 0.000 0.617 71 A CB -0.723 17.912 19.000 -0.609 0.000 0.827 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 S N 0.166 115.790 115.700 -0.127 0.000 2.368 72 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 72 S C 2.304 176.904 174.600 0.000 0.000 1.030 72 S CA 1.128 59.299 58.200 -0.049 0.000 0.999 72 S CB -0.584 62.604 63.200 -0.021 0.000 0.844 72 S HN 0.820 nan 8.310 nan 0.000 0.459 73 A N 2.247 125.099 122.820 0.053 0.000 1.892 73 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 73 A C 2.376 180.015 177.584 0.092 0.000 1.188 73 A CA 1.995 54.116 52.037 0.141 0.000 0.631 73 A CB -1.446 17.739 19.000 0.309 0.000 0.822 73 A HN 0.537 nan 8.150 nan 0.000 0.447 74 A N -0.123 122.725 122.820 0.047 0.000 1.859 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 74 A C 2.287 179.889 177.584 0.031 0.000 1.242 74 A CA 3.364 55.424 52.037 0.039 0.000 0.661 74 A CB -1.610 17.410 19.000 0.033 0.000 0.842 74 A HN 1.316 nan 8.150 nan 0.000 0.455 75 V N -2.423 117.497 119.914 0.010 0.000 3.078 75 V HA -0.138 3.982 4.120 -0.000 0.000 0.265 75 V C 1.952 178.052 176.094 0.010 0.000 1.122 75 V CA 2.382 64.687 62.300 0.008 0.000 1.141 75 V CB -0.901 30.920 31.823 -0.004 0.000 0.735 75 V HN 0.656 nan 8.190 nan 0.000 0.498 76 Q N 0.862 120.671 119.800 0.015 0.000 2.384 76 Q HA 0.320 4.660 4.340 -0.000 0.000 0.207 76 Q C 1.596 177.605 176.000 0.015 0.000 0.904 76 Q CA 0.622 56.430 55.803 0.009 0.000 0.933 76 Q CB 0.225 28.964 28.738 0.002 0.000 1.077 76 Q HN 0.845 nan 8.270 nan 0.000 0.522 77 G N 1.979 110.800 108.800 0.036 0.000 2.305 77 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.287 77 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.287 77 G C -0.256 174.671 174.900 0.045 0.000 1.036 77 G CA 0.673 45.802 45.100 0.048 0.000 0.887 77 G HN 0.475 nan 8.290 nan 0.000 0.505 78 Q N -0.330 119.498 119.800 0.047 0.000 2.297 78 Q HA 0.268 4.608 4.340 -0.000 0.000 0.267 78 Q C -0.039 175.903 176.000 -0.097 0.000 1.006 78 Q CA -0.399 55.361 55.803 -0.071 0.000 0.896 78 Q CB 0.233 28.890 28.738 -0.134 0.000 1.186 78 Q HN 0.385 nan 8.270 nan 0.000 0.392 79 N N 3.693 122.288 118.700 -0.176 0.000 2.422 79 N HA 0.284 5.024 4.740 -0.000 0.000 0.264 79 N C -1.491 173.856 175.510 -0.271 0.000 1.063 79 N CA 0.083 53.090 53.050 -0.073 0.000 0.959 79 N CB 0.508 39.002 38.487 0.011 0.000 1.087 79 N HN 0.329 nan 8.380 nan 0.000 0.483 80 F N 2.175 122.171 119.950 0.076 0.000 2.458 80 F HA 0.427 4.955 4.527 0.000 0.000 0.330 80 F C -1.238 174.567 175.800 0.009 0.000 1.082 80 F CA -2.091 55.930 58.000 0.035 0.000 0.995 80 F CB 1.507 40.522 39.000 0.024 0.000 1.170 80 F HN 0.397 nan 8.300 nan 0.000 0.478 81 P HA 0.060 nan 4.420 nan 0.000 0.221 81 P C -0.393 176.874 177.300 -0.054 0.000 1.155 81 P CA 0.979 64.055 63.100 -0.042 0.000 0.812 81 P CB 0.454 32.127 31.700 -0.045 0.000 0.801 82 T N -0.027 114.543 114.554 0.027 0.000 3.295 82 T HA 0.441 4.791 4.350 -0.000 0.000 0.331 82 T C -1.655 173.018 174.700 -0.045 0.000 1.142 82 T CA -0.409 61.686 62.100 -0.009 0.000 1.078 82 T CB 1.238 70.080 68.868 -0.043 0.000 1.150 82 T HN -0.229 nan 8.240 nan 0.000 0.465 83 L N 3.186 124.390 121.223 -0.031 0.000 2.325 83 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 83 L C -0.649 176.233 176.870 0.020 0.000 1.004 83 L CA -0.205 54.555 54.840 -0.134 0.000 0.823 83 L CB 1.352 43.213 42.059 -0.331 0.000 1.236 83 L HN 0.588 nan 8.230 nan 0.000 0.415 84 E N 5.251 125.407 120.200 -0.074 0.000 2.113 84 E HA 0.395 4.745 4.350 -0.000 0.000 0.273 84 E C -1.165 175.505 176.600 0.116 0.000 0.924 84 E CA -0.435 55.985 56.400 0.034 0.000 0.764 84 E CB 2.068 31.793 29.700 0.042 0.000 1.104 84 E HN 0.547 nan 8.360 nan 0.000 0.406 85 L N 2.856 124.175 121.223 0.159 0.000 2.325 85 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 85 L C -0.658 176.287 176.870 0.126 0.000 1.054 85 L CA -0.217 54.704 54.840 0.135 0.000 0.804 85 L CB 1.068 43.154 42.059 0.045 0.000 1.200 85 L HN 0.564 nan 8.230 nan 0.000 0.436 86 E N 3.875 124.137 120.200 0.104 0.000 2.313 86 E HA 0.375 4.724 4.350 -0.000 0.000 0.280 86 E C -1.683 174.844 176.600 -0.123 0.000 0.898 86 E CA -0.584 55.827 56.400 0.019 0.000 0.803 86 E CB 1.453 31.247 29.700 0.155 0.000 1.286 86 E HN 0.416 nan 8.360 nan 0.000 0.401 87 I N 3.535 123.911 120.570 -0.324 0.000 2.354 87 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 87 I C -0.625 175.155 176.117 -0.561 0.000 0.989 87 I CA -0.459 60.577 61.300 -0.439 0.000 1.188 87 I CB 1.261 38.929 38.000 -0.553 0.000 1.342 87 I HN 0.455 nan 8.210 nan 0.000 0.457 88 C N 3.243 122.436 119.300 -0.178 0.000 2.455 88 C HA 0.642 5.102 4.460 -0.000 0.000 0.320 88 C C 0.624 175.702 174.990 0.147 0.000 1.226 88 C CA -0.831 58.175 59.018 -0.020 0.000 1.569 88 C CB 1.254 29.030 27.740 0.061 0.000 2.200 88 C HN 0.885 nan 8.230 nan 0.000 0.491 89 T N 0.108 114.699 114.554 0.063 0.000 2.928 89 T HA 0.380 4.730 4.350 -0.000 0.000 0.305 89 T C 0.997 175.674 174.700 -0.038 0.000 1.035 89 T CA 0.651 62.710 62.100 -0.067 0.000 1.145 89 T CB 0.976 69.623 68.868 -0.369 0.000 0.963 89 T HN 0.930 nan 8.240 nan 0.000 0.545 90 Q N 2.520 122.305 119.800 -0.025 0.000 2.046 90 Q HA 0.276 4.616 4.340 -0.000 0.000 0.200 90 Q C 1.723 177.719 176.000 -0.006 0.000 0.975 90 Q CA 1.532 57.332 55.803 -0.005 0.000 0.836 90 Q CB -0.913 nan 28.738 nan 0.000 0.896 90 Q HN 1.233 nan 8.270 nan 0.000 0.428 91 A N -1.801 121.004 122.820 -0.024 0.000 2.829 91 A HA 0.700 5.020 4.320 -0.000 0.000 0.248 91 A C 1.934 179.530 177.584 0.019 0.000 1.654 91 A CA 0.770 52.806 52.037 -0.002 0.000 0.860 91 A CB -0.307 nan 19.000 nan 0.000 1.696 91 A HN 1.788 nan 8.150 nan 0.000 0.576 92 G N -1.684 107.149 108.800 0.053 0.000 2.677 92 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.321 92 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.321 92 G C 0.579 175.573 174.900 0.157 0.000 1.181 92 G CA 1.556 46.733 45.100 0.127 0.000 0.965 92 G HN 2.059 nan 8.290 nan 0.000 0.548 93 D N 0.073 120.639 120.400 0.276 0.000 2.673 93 D HA 0.692 5.332 4.640 -0.000 0.000 0.278 93 D C 1.203 177.649 176.300 0.242 0.000 1.393 93 D CA 1.515 55.667 54.000 0.253 0.000 0.805 93 D CB -0.842 nan 40.800 nan 0.000 1.110 93 D HN 2.273 nan 8.370 nan 0.000 0.476 94 K N -0.239 120.236 120.400 0.125 0.000 2.960 94 K HA -0.074 4.246 4.320 -0.000 0.000 0.259 94 K C 0.435 177.089 176.600 0.091 0.000 1.025 94 K CA 1.431 57.756 56.287 0.064 0.000 0.756 94 K CB -3.272 29.271 32.500 0.071 0.000 1.221 94 K HN 1.642 nan 8.250 nan 0.000 0.483 95 F N -2.156 117.835 119.950 0.069 0.000 2.370 95 F HA 0.731 5.258 4.527 0.000 0.000 0.319 95 F C 0.820 176.674 175.800 0.091 0.000 1.129 95 F CA -1.373 56.658 58.000 0.052 0.000 1.109 95 F CB 1.298 40.310 39.000 0.021 0.000 1.262 95 F HN 0.254 nan 8.300 nan 0.000 0.534 96 A N 2.633 125.545 122.820 0.153 0.000 2.343 96 A HA 0.394 4.714 4.320 -0.000 0.000 0.305 96 A C -0.040 177.534 177.584 -0.016 0.000 1.308 96 A CA -0.706 51.300 52.037 -0.051 0.000 0.949 96 A CB -1.104 17.875 19.000 -0.036 0.000 1.148 96 A HN 0.866 nan 8.150 nan 0.000 0.545 97 F N 0.770 120.627 119.950 -0.156 0.000 2.797 97 F HA 0.417 4.944 4.527 -0.000 0.000 0.302 97 F C 0.412 176.105 175.800 -0.178 0.000 1.130 97 F CA -0.928 56.962 58.000 -0.183 0.000 1.387 97 F CB -0.430 38.393 39.000 -0.295 0.000 1.107 97 F HN 0.434 nan 8.300 nan 0.000 0.577 98 C N 1.986 120.999 119.300 -0.479 0.000 2.817 98 C HA 0.667 5.127 4.460 -0.000 0.000 0.385 98 C C -1.200 173.643 174.990 -0.245 0.000 1.050 98 C CA -0.990 57.864 59.018 -0.273 0.000 1.245 98 C CB -0.176 27.407 27.740 -0.263 0.000 1.706 98 C HN 0.306 nan 8.230 nan 0.000 0.488 99 I N 6.753 127.213 120.570 -0.182 0.000 2.420 99 I HA 0.406 4.576 4.170 -0.000 0.000 0.282 99 I C -0.472 175.512 176.117 -0.221 0.000 1.019 99 I CA -0.133 61.083 61.300 -0.139 0.000 1.130 99 I CB 0.628 38.575 38.000 -0.089 0.000 1.262 99 I HN 0.552 nan 8.210 nan 0.000 0.454 100 Y N 4.915 125.087 120.300 -0.214 0.000 2.352 100 Y HA 0.629 5.179 4.550 -0.000 0.000 0.326 100 Y C 0.197 175.870 175.900 -0.378 0.000 1.166 100 Y CA -0.282 57.601 58.100 -0.361 0.000 1.182 100 Y CB 1.542 39.736 38.460 -0.444 0.000 1.216 100 Y HN 0.355 nan 8.280 nan 0.000 0.474 101 K N 3.897 124.051 120.400 -0.411 0.000 2.615 101 K HA 0.355 4.675 4.320 -0.000 0.000 0.249 101 K C -1.898 174.408 176.600 -0.490 0.000 0.977 101 K CA -0.442 55.649 56.287 -0.328 0.000 0.833 101 K CB 1.324 33.701 32.500 -0.205 0.000 1.208 101 K HN 0.361 nan 8.250 nan 0.000 0.443 102 F N 0.560 120.452 119.950 -0.097 0.000 2.458 102 F HA 0.507 5.033 4.527 -0.000 0.000 0.330 102 F C 0.479 176.269 175.800 -0.016 0.000 1.082 102 F CA -0.674 57.286 58.000 -0.066 0.000 0.995 102 F CB 2.128 41.010 39.000 -0.197 0.000 1.170 102 F HN 0.198 nan 8.300 nan 0.000 0.478 103 T N 1.562 116.269 114.554 0.255 0.000 2.881 103 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 103 T C -1.050 173.777 174.700 0.212 0.000 1.000 103 T CA -0.721 61.438 62.100 0.098 0.000 0.978 103 T CB 0.821 69.713 68.868 0.041 0.000 0.997 103 T HN 0.704 nan 8.240 nan 0.000 0.443 104 H N -0.039 119.144 119.070 0.189 0.000 2.982 104 H HA -0.106 4.450 4.556 -0.000 0.000 0.336 104 H C -0.428 175.048 175.328 0.247 0.000 1.302 104 H CA -0.038 56.123 56.048 0.188 0.000 1.204 104 H CB -2.061 27.791 29.762 0.151 0.000 1.502 104 H HN 0.426 nan 8.280 nan 0.000 0.446 105 V N -0.511 119.600 119.914 0.328 0.000 2.617 105 V HA 0.846 4.966 4.120 -0.000 0.000 0.298 105 V C 0.886 177.226 176.094 0.410 0.000 1.048 105 V CA -0.086 62.416 62.300 0.336 0.000 0.964 105 V CB 2.083 34.013 31.823 0.178 0.000 1.004 105 V HN 0.678 nan 8.190 nan 0.000 0.466 106 A N 2.594 125.642 122.820 0.380 0.000 2.469 106 A HA 0.821 5.141 4.320 -0.000 0.000 0.299 106 A C -0.942 176.833 177.584 0.318 0.000 1.098 106 A CA -0.641 51.619 52.037 0.372 0.000 0.737 106 A CB 1.916 21.064 19.000 0.247 0.000 1.312 106 A HN 0.651 nan 8.150 nan 0.000 0.414 107 V N 2.525 122.584 119.914 0.242 0.000 2.389 107 V HA 0.243 4.362 4.120 -0.000 0.000 0.264 107 V C 1.288 177.395 176.094 0.022 0.000 1.049 107 V CA 0.724 63.032 62.300 0.013 0.000 0.932 107 V CB 0.582 32.389 31.823 -0.026 0.000 1.011 107 V HN 1.103 nan 8.190 nan 0.000 0.475 108 S N 2.621 118.311 115.700 -0.017 0.000 2.478 108 S HA 0.122 4.592 4.470 -0.000 0.000 0.222 108 S C 0.720 175.316 174.600 -0.007 0.000 1.008 108 S CA 0.309 58.517 58.200 0.012 0.000 0.928 108 S CB 0.173 63.390 63.200 0.028 0.000 0.781 108 S HN 0.966 nan 8.310 nan 0.000 0.518 109 S N -0.384 115.289 115.700 -0.046 0.000 2.537 109 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 109 S C -1.544 173.044 174.600 -0.019 0.000 1.148 109 S CA -0.904 57.284 58.200 -0.019 0.000 0.868 109 S CB 1.227 64.407 63.200 -0.034 0.000 1.115 109 S HN 0.459 nan 8.310 nan 0.000 0.461 110 Y N 2.007 122.250 120.300 -0.095 0.000 2.406 110 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 110 Y C -1.050 174.816 175.900 -0.057 0.000 0.975 110 Y CA -0.402 57.641 58.100 -0.095 0.000 1.056 110 Y CB 1.653 40.071 38.460 -0.071 0.000 1.210 110 Y HN 0.804 nan 8.280 nan 0.000 0.448 111 Q N 4.925 124.336 119.800 -0.648 0.000 2.413 111 Q HA 0.538 4.877 4.340 -0.000 0.000 0.276 111 Q C -1.449 174.173 176.000 -0.631 0.000 1.099 111 Q CA -0.612 54.933 55.803 -0.431 0.000 0.814 111 Q CB 2.726 31.328 28.738 -0.227 0.000 1.379 111 Q HN 0.879 nan 8.270 nan 0.000 0.436 112 C N 1.049 120.194 119.300 -0.259 0.000 2.898 112 C HA 0.887 5.347 4.460 -0.000 0.000 0.304 112 C C -0.984 173.986 174.990 -0.034 0.000 1.237 112 C CA -0.084 58.859 59.018 -0.126 0.000 1.529 112 C CB 1.549 29.342 27.740 0.089 0.000 2.021 112 C HN 0.971 nan 8.230 nan 0.000 0.474 113 S N 2.227 117.927 115.700 0.000 0.000 2.580 113 S HA 0.716 5.186 4.470 -0.000 0.000 0.281 113 S C -0.979 173.648 174.600 0.044 0.000 1.129 113 S CA 0.032 58.243 58.200 0.018 0.000 0.862 113 S CB 0.787 63.987 63.200 0.000 0.000 1.090 113 S HN 1.830 nan 8.310 nan 0.000 0.451 114 G N 0.586 109.410 108.800 0.039 0.000 2.702 114 G HA2 0.698 4.657 3.960 -0.000 0.000 0.295 114 G HA3 0.698 4.657 3.960 -0.000 0.000 0.295 114 G C 0.824 175.743 174.900 0.031 0.000 1.446 114 G CA -0.222 44.903 45.100 0.042 0.000 0.983 114 G HN 1.439 nan 8.290 nan 0.000 0.520 115 A N 1.961 124.802 122.820 0.036 0.000 1.958 115 A HA 0.270 4.589 4.320 -0.000 0.000 0.221 115 A C 2.150 179.740 177.584 0.011 0.000 1.178 115 A CA 3.784 55.836 52.037 0.026 0.000 0.642 115 A CB -0.754 nan 19.000 nan 0.000 0.816 115 A HN 2.508 nan 8.150 nan 0.000 0.453 116 T N -4.621 109.935 114.554 0.004 0.000 11.046 116 T HA 0.204 4.553 4.350 -0.000 0.000 0.358 116 T C 1.752 176.447 174.700 -0.008 0.000 1.833 116 T CA 1.327 63.427 62.100 -0.000 0.000 3.056 116 T CB -1.606 nan 68.868 nan 0.000 2.102 116 T HN 2.197 nan 8.240 nan 0.000 0.412 117 G N 0.438 109.231 108.800 -0.010 0.000 3.919 117 G HA2 0.724 4.684 3.960 -0.000 0.000 0.284 117 G HA3 0.724 4.684 3.960 -0.000 0.000 0.284 117 G C 0.449 175.339 174.900 -0.016 0.000 2.841 117 G CA 1.464 46.554 45.100 -0.016 0.000 0.605 117 G HN 1.908 nan 8.290 nan 0.000 0.337 118 G N 0.764 109.550 108.800 -0.025 0.000 3.326 118 G HA2 0.512 4.472 3.960 -0.000 0.000 0.138 118 G HA3 0.512 4.472 3.960 -0.000 0.000 0.138 118 G C 0.606 175.482 174.900 -0.041 0.000 1.172 118 G CA 0.726 45.812 45.100 -0.023 0.000 1.485 118 G HN 1.469 nan 8.290 nan 0.000 0.725 119 S N 1.304 116.981 115.700 -0.038 0.000 2.563 119 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 119 S C -0.391 174.115 174.600 -0.157 0.000 1.331 119 S CA -0.002 58.153 58.200 -0.075 0.000 1.047 119 S CB 1.454 64.642 63.200 -0.021 0.000 0.859 119 S HN 0.414 nan 8.310 nan 0.000 0.514 120 D N 1.399 121.648 120.400 -0.252 0.000 2.312 120 D HA 0.483 5.123 4.640 -0.000 0.000 0.248 120 D C 0.572 176.536 176.300 -0.560 0.000 1.086 120 D CA 1.002 54.815 54.000 -0.312 0.000 0.948 120 D CB 1.031 41.669 40.800 -0.269 0.000 1.162 120 D HN 1.117 nan 8.370 nan 0.000 0.446 121 R N 0.931 121.181 120.500 -0.416 0.000 1.282 121 R HA -0.092 4.248 4.340 -0.000 0.000 0.415 121 R C -2.716 173.446 176.300 -0.229 0.000 1.333 121 R CA 0.072 55.918 56.100 -0.424 0.000 1.160 121 R CB -3.081 nan 30.300 nan 0.000 3.395 121 R HN 0.447 nan 8.270 nan 0.000 0.494 122 P HA 0.244 nan 4.420 nan 0.000 0.271 122 P C -0.351 177.160 177.300 0.352 0.000 1.238 122 P CA -0.162 63.018 63.100 0.133 0.000 0.794 122 P CB 0.555 32.317 31.700 0.104 0.000 0.959 123 Q N 0.422 120.391 119.800 0.283 0.000 2.323 123 Q HA 0.312 4.652 4.340 -0.000 0.000 0.271 123 Q C -1.109 174.918 176.000 0.045 0.000 1.048 123 Q CA -0.652 55.304 55.803 0.255 0.000 0.792 123 Q CB 1.461 30.331 28.738 0.220 0.000 1.280 123 Q HN 0.471 nan 8.270 nan 0.000 0.441 124 E N 1.583 121.766 120.200 -0.029 0.000 2.244 124 E HA 0.625 4.975 4.350 -0.000 0.000 0.266 124 E C -1.193 175.281 176.600 -0.210 0.000 0.914 124 E CA -0.958 55.331 56.400 -0.186 0.000 0.794 124 E CB 2.124 31.681 29.700 -0.238 0.000 1.210 124 E HN 0.362 nan 8.360 nan 0.000 0.414 125 T N 2.367 116.751 114.554 -0.283 0.000 2.809 125 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 125 T C -0.633 173.912 174.700 -0.258 0.000 0.992 125 T CA -0.544 61.425 62.100 -0.218 0.000 0.957 125 T CB 0.291 69.057 68.868 -0.170 0.000 0.942 125 T HN 0.328 nan 8.240 nan 0.000 0.439 126 I N 2.721 123.162 120.570 -0.216 0.000 2.433 126 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 126 I C -0.463 175.448 176.117 -0.343 0.000 1.001 126 I CA -0.656 60.453 61.300 -0.318 0.000 1.119 126 I CB 1.708 39.454 38.000 -0.424 0.000 1.289 126 I HN 0.411 nan 8.210 nan 0.000 0.438 127 D N 5.709 125.901 120.400 -0.347 0.000 2.303 127 D HA 0.399 5.039 4.640 -0.000 0.000 0.236 127 D C -0.992 175.121 176.300 -0.311 0.000 1.068 127 D CA 0.067 53.937 54.000 -0.216 0.000 0.830 127 D CB 0.919 41.666 40.800 -0.087 0.000 1.109 127 D HN 0.177 nan 8.370 nan 0.000 0.496 128 F N 1.618 121.562 119.950 -0.011 0.000 2.332 128 F HA 0.501 5.028 4.527 -0.001 0.000 0.368 128 F C 0.805 176.675 175.800 0.117 0.000 1.110 128 F CA -0.914 57.070 58.000 -0.026 0.000 1.087 128 F CB 1.141 40.016 39.000 -0.209 0.000 1.235 128 F HN 0.257 nan 8.300 nan 0.000 0.470 129 A N 4.164 127.172 122.820 0.312 0.000 2.322 129 A HA 0.696 5.016 4.320 -0.000 0.000 0.269 129 A C -1.106 176.746 177.584 0.445 0.000 1.094 129 A CA -0.170 52.061 52.037 0.324 0.000 0.807 129 A CB 0.348 19.450 19.000 0.169 0.000 1.047 129 A HN 0.769 nan 8.150 nan 0.000 0.487 130 Y N -1.552 118.871 120.300 0.205 0.000 2.840 130 Y HA 0.712 5.262 4.550 -0.000 0.000 0.324 130 Y C 0.163 176.225 175.900 0.270 0.000 1.378 130 Y CA -1.155 57.100 58.100 0.258 0.000 1.077 130 Y CB 0.734 39.392 38.460 0.330 0.000 1.361 130 Y HN 0.385 nan 8.280 nan 0.000 0.459 131 K N -0.136 120.510 120.400 0.411 0.000 2.403 131 K HA 0.359 4.679 4.320 -0.000 0.000 0.199 131 K C -0.654 176.151 176.600 0.341 0.000 1.199 131 K CA 0.571 57.019 56.287 0.267 0.000 0.924 131 K CB 0.794 33.439 32.500 0.241 0.000 1.137 131 K HN 0.901 nan 8.250 nan 0.000 0.510 132 E N -0.222 120.268 120.200 0.483 0.000 2.446 132 E HA 0.538 4.887 4.350 -0.000 0.000 0.276 132 E C -1.576 175.257 176.600 0.389 0.000 0.969 132 E CA -0.851 55.781 56.400 0.387 0.000 0.800 132 E CB 3.003 32.835 29.700 0.221 0.000 1.341 132 E HN -0.193 nan 8.360 nan 0.000 0.460 133 V N 0.140 120.152 119.914 0.163 0.000 3.279 133 V HA 0.517 4.637 4.120 -0.000 0.000 0.281 133 V C -1.911 173.956 176.094 -0.378 0.000 1.601 133 V CA -0.240 61.983 62.300 -0.129 0.000 1.044 133 V CB 2.610 34.412 31.823 -0.034 0.000 1.205 133 V HN 0.778 nan 8.190 nan 0.000 0.464 134 T N 2.876 117.103 114.554 -0.544 0.000 2.933 134 T HA 0.438 4.787 4.350 -0.000 0.000 0.305 134 T C -0.172 174.125 174.700 -0.672 0.000 1.092 134 T CA -0.056 61.601 62.100 -0.739 0.000 1.008 134 T CB 1.570 70.154 68.868 -0.473 0.000 1.102 134 T HN 0.794 nan 8.240 nan 0.000 0.469 135 W N 1.172 122.183 121.300 -0.481 0.000 2.558 135 W HA 0.292 4.952 4.660 0.000 0.000 0.317 135 W C 0.245 176.412 176.519 -0.586 0.000 1.139 135 W CA -0.504 56.370 57.345 -0.785 0.000 1.408 135 W CB -0.236 28.953 29.460 -0.451 0.000 1.184 135 W HN 0.609 nan 8.180 nan 0.000 0.481 136 E N 0.091 120.252 120.200 -0.065 0.000 7.289 136 E HA -0.283 4.067 4.350 -0.000 0.000 0.402 136 E C -1.360 175.267 176.600 0.045 0.000 0.630 136 E CA 0.474 56.853 56.400 -0.034 0.000 0.967 136 E CB -1.277 28.357 29.700 -0.110 0.000 0.933 136 E HN 0.365 nan 8.360 nan 0.000 0.285 137 Y N 1.978 122.277 120.300 -0.001 0.000 2.545 137 Y HA 0.621 5.170 4.550 -0.001 0.000 0.348 137 Y C -1.137 174.823 175.900 0.101 0.000 1.002 137 Y CA -0.794 57.339 58.100 0.054 0.000 1.039 137 Y CB 1.735 40.243 38.460 0.081 0.000 1.271 137 Y HN 0.205 nan 8.280 nan 0.000 0.467 138 V N 7.098 126.615 119.914 -0.661 0.000 2.569 138 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 138 V C -2.272 173.496 176.094 -0.544 0.000 1.044 138 V CA -1.810 60.273 62.300 -0.362 0.000 0.874 138 V CB 1.735 33.548 31.823 -0.018 0.000 1.002 138 V HN 0.699 nan 8.190 nan 0.000 0.424 139 P HA 0.139 nan 4.420 nan 0.000 0.272 139 P C -1.054 176.304 177.300 0.098 0.000 1.254 139 P CA -0.232 62.894 63.100 0.043 0.000 0.795 139 P CB 1.028 32.819 31.700 0.152 0.000 1.022 140 Q N -0.583 119.293 119.800 0.127 0.000 2.285 140 Q HA 0.422 4.762 4.340 -0.000 0.000 0.269 140 Q C -0.815 175.235 176.000 0.084 0.000 1.030 140 Q CA -0.449 55.457 55.803 0.170 0.000 0.788 140 Q CB 1.228 30.106 28.738 0.235 0.000 1.266 140 Q HN 0.542 nan 8.270 nan 0.000 0.438 141 D N 2.038 122.469 120.400 0.051 0.000 2.401 141 D HA 0.244 4.884 4.640 -0.000 0.000 0.254 141 D C 1.107 177.428 176.300 0.035 0.000 1.192 141 D CA 0.493 54.510 54.000 0.029 0.000 0.885 141 D CB 0.776 41.578 40.800 0.003 0.000 1.147 141 D HN 0.797 nan 8.370 nan 0.000 0.478 142 Q N 0.458 120.274 119.800 0.027 0.000 2.325 142 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 142 Q C 2.083 178.095 176.000 0.019 0.000 0.988 142 Q CA 2.369 58.185 55.803 0.021 0.000 0.887 142 Q CB -1.668 nan 28.738 nan 0.000 0.915 142 Q HN 1.257 nan 8.270 nan 0.000 0.440 143 N N -0.525 118.186 118.700 0.017 0.000 2.485 143 N HA 0.388 5.128 4.740 -0.000 0.000 0.199 143 N C 1.871 177.393 175.510 0.020 0.000 1.236 143 N CA 1.152 54.210 53.050 0.013 0.000 0.852 143 N CB -0.535 nan 38.487 nan 0.000 1.018 143 N HN 1.473 nan 8.380 nan 0.000 0.457 144 G N -2.034 106.787 108.800 0.034 0.000 2.812 144 G HA2 0.015 3.975 3.960 -0.000 0.000 0.219 144 G HA3 0.015 3.975 3.960 -0.000 0.000 0.219 144 G C 0.929 175.879 174.900 0.084 0.000 1.275 144 G CA 1.100 46.232 45.100 0.054 0.000 0.769 144 G HN 1.339 nan 8.290 nan 0.000 0.527 145 K N 0.842 121.263 120.400 0.035 0.000 2.156 145 K HA 0.852 5.172 4.320 -0.000 0.000 0.242 145 K C 0.971 177.528 176.600 -0.072 0.000 1.033 145 K CA 1.279 57.556 56.287 -0.017 0.000 0.878 145 K CB -0.260 nan 32.500 nan 0.000 1.057 145 K HN 2.084 nan 8.250 nan 0.000 0.505 146 A N -0.768 121.867 122.820 -0.309 0.000 2.240 146 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 146 A C 0.877 178.328 177.584 -0.220 0.000 1.121 146 A CA 0.255 52.009 52.037 -0.471 0.000 0.851 146 A CB 0.493 18.833 19.000 -1.100 0.000 1.167 146 A HN 1.455 nan 8.150 nan 0.000 0.503 147 G N -1.960 106.738 108.800 -0.170 0.000 3.176 147 G HA2 0.558 4.518 3.960 -0.000 0.000 0.272 147 G HA3 0.558 4.518 3.960 -0.000 0.000 0.272 147 G C 0.179 175.031 174.900 -0.079 0.000 1.349 147 G CA -0.211 44.840 45.100 -0.083 0.000 0.953 147 G HN 1.259 nan 8.290 nan 0.000 0.559 148 G N -0.568 108.213 108.800 -0.033 0.000 2.491 148 G HA2 0.394 4.353 3.960 -0.000 0.000 0.238 148 G HA3 0.394 4.353 3.960 -0.000 0.000 0.238 148 G C 0.108 175.006 174.900 -0.003 0.000 1.277 148 G CA -0.165 44.922 45.100 -0.020 0.000 0.851 148 G HN 0.571 nan 8.290 nan 0.000 0.573 149 K N 0.980 121.376 120.400 -0.007 0.000 2.218 149 K HA 0.222 4.542 4.320 -0.000 0.000 0.276 149 K C -0.130 176.503 176.600 0.055 0.000 1.022 149 K CA -0.764 55.531 56.287 0.013 0.000 0.946 149 K CB 0.460 32.955 32.500 -0.008 0.000 1.000 149 K HN 0.126 nan 8.250 nan 0.000 0.468 150 I N 4.128 124.765 120.570 0.112 0.000 2.291 150 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 150 I C 0.868 177.048 176.117 0.105 0.000 1.064 150 I CA -0.418 60.967 61.300 0.141 0.000 1.269 150 I CB -0.158 37.990 38.000 0.247 0.000 1.418 150 I HN 0.833 nan 8.210 nan 0.000 0.485 151 G N 10.143 118.983 108.800 0.067 0.000 2.934 151 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.327 151 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.327 151 G C -2.061 172.852 174.900 0.023 0.000 0.225 151 G CA -0.597 44.526 45.100 0.038 0.000 1.220 151 G HN 0.491 nan 8.290 nan 0.000 0.267 152 P HA 0.040 nan 4.420 nan 0.000 0.256 152 P C 0.105 177.308 177.300 -0.161 0.000 1.189 152 P CA 0.849 63.889 63.100 -0.100 0.000 0.808 152 P CB 0.752 32.387 31.700 -0.108 0.000 0.793 153 E N 1.257 121.294 120.200 -0.272 0.000 2.370 153 E HA 0.816 5.166 4.350 -0.000 0.000 0.259 153 E C 0.355 176.357 176.600 -0.997 0.000 0.947 153 E CA -0.906 55.268 56.400 -0.377 0.000 0.809 153 E CB 2.039 31.692 29.700 -0.078 0.000 1.300 153 E HN 0.508 nan 8.360 nan 0.000 0.419 154 G N -0.188 108.124 108.800 -0.813 0.000 2.392 154 G HA2 0.298 4.258 3.960 -0.000 0.000 0.260 154 G HA3 0.298 4.258 3.960 -0.000 0.000 0.260 154 G C -2.209 172.606 174.900 -0.141 0.000 1.226 154 G CA -0.586 43.874 45.100 -1.068 0.000 0.913 154 G HN 0.388 nan 8.290 nan 0.000 0.483 155 W N -0.151 121.011 121.300 -0.229 0.000 3.173 155 W HA 0.617 5.277 4.660 0.000 0.000 0.313 155 W C -1.667 174.899 176.519 0.078 0.000 1.228 155 W CA 0.096 57.457 57.345 0.028 0.000 1.185 155 W CB 1.310 30.899 29.460 0.214 0.000 1.390 155 W HN 1.119 nan 8.180 nan 0.000 0.568 156 S N 3.049 118.533 115.700 -0.360 0.000 2.557 156 S HA 0.471 4.941 4.470 -0.000 0.000 0.291 156 S C 0.189 174.738 174.600 -0.086 0.000 1.116 156 S CA -0.564 57.566 58.200 -0.116 0.000 0.992 156 S CB 1.362 64.462 63.200 -0.167 0.000 1.028 156 S HN 0.456 nan 8.310 nan 0.000 0.484 157 L N 5.131 126.451 121.223 0.161 0.000 2.599 157 L HA 0.222 4.562 4.340 -0.000 0.000 0.230 157 L C 1.307 178.218 176.870 0.068 0.000 1.141 157 L CA 0.408 55.356 54.840 0.180 0.000 0.877 157 L CB -0.304 41.859 42.059 0.172 0.000 1.009 157 L HN 0.722 nan 8.230 nan 0.000 0.447 158 I N -1.790 118.786 120.570 0.011 0.000 2.852 158 I HA -0.047 4.123 4.170 -0.000 0.000 0.264 158 I C 1.719 177.808 176.117 -0.046 0.000 1.179 158 I CA 0.829 62.118 61.300 -0.019 0.000 1.480 158 I CB -0.253 37.725 38.000 -0.037 0.000 1.111 158 I HN 0.095 nan 8.210 nan 0.000 0.441 159 T N -0.716 113.778 114.554 -0.101 0.000 2.978 159 T HA 0.133 4.483 4.350 -0.000 0.000 0.248 159 T C 0.502 175.101 174.700 -0.169 0.000 1.018 159 T CA -0.146 61.872 62.100 -0.137 0.000 1.026 159 T CB 0.086 68.844 68.868 -0.184 0.000 1.032 159 T HN 0.206 nan 8.240 nan 0.000 0.485 160 N N 1.948 120.512 118.700 -0.227 0.000 2.738 160 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 160 N C -0.583 174.567 175.510 -0.600 0.000 1.047 160 N CA 0.901 53.832 53.050 -0.198 0.000 0.707 160 N CB -0.642 37.917 38.487 0.120 0.000 0.937 160 N HN 0.418 nan 8.380 nan 0.000 0.545 161 K N -0.101 119.683 120.400 -1.028 0.000 2.378 161 K HA 0.695 5.015 4.320 -0.000 0.000 0.244 161 K C 0.773 176.645 176.600 -1.213 0.000 1.039 161 K CA -0.461 55.290 56.287 -0.892 0.000 0.863 161 K CB 0.844 33.106 32.500 -0.397 0.000 1.326 161 K HN 0.196 nan 8.250 nan 0.000 0.460 162 K N 1.152 121.260 120.400 -0.487 0.000 2.118 162 K HA 0.536 4.856 4.320 -0.000 0.000 0.240 162 K C 0.459 176.982 176.600 -0.127 0.000 1.035 162 K CA 0.645 56.878 56.287 -0.089 0.000 0.899 162 K CB -0.656 31.920 32.500 0.127 0.000 1.085 162 K HN 0.829 nan 8.250 nan 0.000 0.498 163 K N 0.000 120.372 120.400 -0.046 0.000 2.780 163 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 163 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 163 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543