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 3jrr_1_A DATA FIRST_RESID 2 DATA SEQUENCE NEMSSFLHIG DIVSLYAEGS VNGFISTLGL VDDRCVVEPA AGDLDNPPKK DATA SEQUENCE FRDCLFKVCP MNRYSAQKQY WKAKXXXXXX XKIADVVLLQ KLQHAAQMEQ DATA SEQUENCE KQNDTENKKV HGDVVKYGSV IQLLHMKSNK YLTVNKRLPA LLEKNAMRVT DATA SEQUENCE LDATGNEGSW LFIQPFWKLR SNGDNVVVGD KVILNPVNAG QPLHASNYEL DATA SEQUENCE SDNAGCKEVN SVNCNTSWKI NLF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.506 175.510 -0.007 0.000 1.280 2 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 3 E N 0.302 120.498 120.200 -0.006 0.000 2.498 3 E HA 0.264 4.614 4.350 0.000 0.000 0.203 3 E C 0.279 176.872 176.600 -0.011 0.000 1.013 3 E CA -0.071 56.326 56.400 -0.005 0.000 0.927 3 E CB 0.670 30.369 29.700 -0.000 0.000 1.012 3 E HN 0.315 nan 8.360 nan 0.000 0.482 4 M N 1.276 120.866 119.600 -0.016 0.000 2.250 4 M HA 0.059 4.539 4.480 0.000 0.000 0.325 4 M C 0.382 176.658 176.300 -0.040 0.000 1.084 4 M CA 0.574 55.856 55.300 -0.030 0.000 1.161 4 M CB 0.577 33.163 32.600 -0.024 0.000 1.481 4 M HN -0.015 nan 8.290 nan 0.000 0.449 5 S N 0.217 115.869 115.700 -0.080 0.000 2.688 5 S HA 0.634 5.104 4.470 0.000 0.000 0.266 5 S C -1.168 173.301 174.600 -0.218 0.000 1.061 5 S CA -0.814 57.322 58.200 -0.106 0.000 0.844 5 S CB 1.205 64.354 63.200 -0.084 0.000 1.103 5 S HN 0.903 nan 8.310 nan 0.000 0.471 6 S N -0.001 115.561 115.700 -0.231 0.000 2.588 6 S HA 0.827 5.297 4.470 0.000 0.000 0.275 6 S C -1.187 173.231 174.600 -0.304 0.000 1.130 6 S CA -1.030 56.983 58.200 -0.312 0.000 0.855 6 S CB 0.713 63.864 63.200 -0.081 0.000 1.116 6 S HN 0.706 nan 8.310 nan 0.000 0.472 7 F N 0.722 120.648 119.950 -0.040 0.000 2.399 7 F HA 0.550 5.078 4.527 0.000 0.000 0.328 7 F C 0.291 175.824 175.800 -0.446 0.000 1.084 7 F CA -1.215 56.656 58.000 -0.214 0.000 1.053 7 F CB 0.862 39.706 39.000 -0.260 0.000 1.209 7 F HN 0.469 nan 8.300 nan 0.000 0.502 8 L N 3.328 124.471 121.223 -0.134 0.000 2.380 8 L HA 0.273 4.613 4.340 0.000 0.000 0.273 8 L C -0.518 176.140 176.870 -0.354 0.000 1.138 8 L CA 0.118 54.857 54.840 -0.168 0.000 0.832 8 L CB -0.033 41.979 42.059 -0.079 0.000 1.124 8 L HN 0.448 nan 8.230 nan 0.000 0.454 9 H N 4.879 123.972 119.070 0.038 0.000 2.747 9 H HA 0.382 4.938 4.556 0.000 0.000 0.371 9 H C -0.426 174.877 175.328 -0.041 0.000 1.161 9 H CA -1.018 55.024 56.048 -0.009 0.000 1.167 9 H CB 1.850 31.595 29.762 -0.029 0.000 1.732 9 H HN 0.404 nan 8.280 nan 0.000 0.544 10 I N 1.502 122.109 120.570 0.061 0.000 2.668 10 I HA -0.036 4.134 4.170 0.000 0.000 0.285 10 I C 1.516 177.608 176.117 -0.043 0.000 1.168 10 I CA 1.365 62.673 61.300 0.013 0.000 1.424 10 I CB 0.076 38.078 38.000 0.003 0.000 1.377 10 I HN 1.090 nan 8.210 nan 0.000 0.560 11 G N 5.282 114.107 108.800 0.041 0.000 2.213 11 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 11 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 11 G C 0.130 175.088 174.900 0.097 0.000 0.992 11 G CA -0.394 44.760 45.100 0.091 0.000 0.632 11 G HN 0.516 nan 8.290 nan 0.000 0.511 12 D N 0.530 120.981 120.400 0.085 0.000 2.399 12 D HA 0.472 5.112 4.640 0.000 0.000 0.241 12 D C 0.878 177.239 176.300 0.102 0.000 1.133 12 D CA 0.233 54.298 54.000 0.108 0.000 0.890 12 D CB 0.812 41.687 40.800 0.125 0.000 1.201 12 D HN 0.339 nan 8.370 nan 0.000 0.432 13 I N 2.107 122.739 120.570 0.104 0.000 2.321 13 I HA 0.258 4.428 4.170 0.000 0.000 0.291 13 I C 0.187 176.375 176.117 0.118 0.000 0.998 13 I CA -0.735 60.609 61.300 0.074 0.000 1.227 13 I CB 1.059 39.068 38.000 0.014 0.000 1.368 13 I HN 0.073 nan 8.210 nan 0.000 0.466 14 V N 2.578 122.570 119.914 0.130 0.000 3.141 14 V HA 0.800 4.920 4.120 0.000 0.000 0.312 14 V C -0.238 175.980 176.094 0.207 0.000 1.157 14 V CA -0.655 61.755 62.300 0.182 0.000 1.041 14 V CB 1.888 33.811 31.823 0.167 0.000 1.071 14 V HN 0.728 nan 8.190 nan 0.000 0.441 15 S N 1.507 117.370 115.700 0.273 0.000 2.568 15 S HA 0.863 5.333 4.470 0.000 0.000 0.302 15 S C -0.874 173.977 174.600 0.419 0.000 1.082 15 S CA -0.823 57.568 58.200 0.320 0.000 1.009 15 S CB 1.457 64.868 63.200 0.351 0.000 1.069 15 S HN 0.905 nan 8.310 nan 0.000 0.500 16 L N 2.602 124.103 121.223 0.463 0.000 2.343 16 L HA 0.445 4.785 4.340 0.000 0.000 0.278 16 L C -1.480 175.742 176.870 0.587 0.000 0.996 16 L CA -0.754 54.337 54.840 0.418 0.000 0.831 16 L CB 1.300 43.435 42.059 0.126 0.000 1.232 16 L HN 0.793 nan 8.230 nan 0.000 0.413 17 Y N 3.214 123.674 120.300 0.267 0.000 2.353 17 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 17 Y C 0.309 176.112 175.900 -0.162 0.000 0.972 17 Y CA -0.701 57.329 58.100 -0.116 0.000 1.157 17 Y CB 1.280 39.513 38.460 -0.379 0.000 1.157 17 Y HN 0.647 nan 8.280 nan 0.000 0.495 18 A N 4.881 127.262 122.820 -0.732 0.000 2.322 18 A HA 0.562 4.882 4.320 0.000 0.000 0.269 18 A C -0.610 176.411 177.584 -0.938 0.000 1.094 18 A CA -0.526 50.852 52.037 -1.097 0.000 0.807 18 A CB 0.370 18.515 19.000 -1.425 0.000 1.047 18 A HN 0.849 nan 8.150 nan 0.000 0.487 19 E N 0.698 120.440 120.200 -0.764 0.000 2.768 19 E HA 0.438 4.788 4.350 0.000 0.000 0.290 19 E C 0.244 176.607 176.600 -0.394 0.000 1.100 19 E CA -0.036 56.083 56.400 -0.467 0.000 0.768 19 E CB 1.270 30.796 29.700 -0.291 0.000 1.501 19 E HN 0.898 nan 8.360 nan 0.000 0.384 20 G N -0.078 108.518 108.800 -0.340 0.000 3.382 20 G HA2 0.040 4.000 3.960 0.000 0.000 0.183 20 G HA3 0.040 4.000 3.960 0.000 0.000 0.183 20 G C 0.772 175.613 174.900 -0.099 0.000 1.246 20 G CA -0.163 44.823 45.100 -0.190 0.000 0.828 20 G HN 0.235 nan 8.290 nan 0.000 0.728 21 S N -0.659 115.012 115.700 -0.048 0.000 2.419 21 S HA 0.112 4.582 4.470 0.000 0.000 0.233 21 S C 0.948 175.500 174.600 -0.080 0.000 1.016 21 S CA 1.362 59.552 58.200 -0.016 0.000 0.974 21 S CB -0.463 62.753 63.200 0.028 0.000 0.786 21 S HN 1.183 nan 8.310 nan 0.000 0.492 22 V N -1.254 118.572 119.914 -0.147 0.000 3.181 22 V HA 0.678 4.798 4.120 0.000 0.000 0.308 22 V C -1.661 174.287 176.094 -0.244 0.000 1.214 22 V CA -1.421 60.788 62.300 -0.152 0.000 1.053 22 V CB 1.952 33.699 31.823 -0.128 0.000 1.069 22 V HN -0.053 nan 8.190 nan 0.000 0.441 23 N N 0.615 119.173 118.700 -0.236 0.000 2.314 23 N HA 0.906 5.646 4.740 0.000 0.000 0.304 23 N C -0.055 175.190 175.510 -0.441 0.000 1.073 23 N CA 0.452 53.259 53.050 -0.404 0.000 0.822 23 N CB 1.958 40.304 38.487 -0.235 0.000 1.280 23 N HN 1.575 nan 8.380 nan 0.000 0.489 24 G N 0.098 108.359 108.800 -0.898 0.000 2.350 24 G HA2 0.213 4.173 3.960 0.000 0.000 0.304 24 G HA3 0.213 4.173 3.960 0.000 0.000 0.304 24 G C -1.681 172.936 174.900 -0.472 0.000 1.421 24 G CA -0.985 43.807 45.100 -0.514 0.000 0.934 24 G HN 0.248 nan 8.290 nan 0.000 0.632 25 F N 0.277 120.340 119.950 0.188 0.000 2.429 25 F HA 0.485 5.012 4.527 0.000 0.000 0.348 25 F C 1.377 177.307 175.800 0.217 0.000 1.109 25 F CA -0.285 57.893 58.000 0.295 0.000 1.232 25 F CB 1.264 40.504 39.000 0.399 0.000 1.157 25 F HN 0.427 nan 8.300 nan 0.000 0.564 26 I N 3.365 124.211 120.570 0.460 0.000 2.471 26 I HA 0.262 4.432 4.170 0.000 0.000 0.286 26 I C -0.051 176.258 176.117 0.320 0.000 1.079 26 I CA 0.335 61.828 61.300 0.323 0.000 1.398 26 I CB 0.087 38.182 38.000 0.157 0.000 1.403 26 I HN 0.753 nan 8.210 nan 0.000 0.530 27 S N 4.482 120.309 115.700 0.213 0.000 2.851 27 S HA 0.761 5.231 4.470 0.000 0.000 0.313 27 S C -0.272 174.331 174.600 0.005 0.000 1.163 27 S CA -0.236 58.042 58.200 0.130 0.000 0.850 27 S CB 1.764 65.033 63.200 0.115 0.000 1.245 27 S HN 0.728 nan 8.310 nan 0.000 0.558 28 T N -1.850 112.647 114.554 -0.094 0.000 2.858 28 T HA 0.661 5.011 4.350 0.000 0.000 0.285 28 T C 0.144 174.805 174.700 -0.065 0.000 1.052 28 T CA -1.018 60.989 62.100 -0.155 0.000 1.009 28 T CB 0.751 69.386 68.868 -0.388 0.000 1.241 28 T HN 0.532 nan 8.240 nan 0.000 0.542 29 L N 0.280 121.468 121.223 -0.059 0.000 2.808 29 L HA 0.583 4.923 4.340 0.000 0.000 0.246 29 L C 1.098 177.955 176.870 -0.022 0.000 1.153 29 L CA -0.165 54.660 54.840 -0.025 0.000 0.956 29 L CB -0.043 42.006 42.059 -0.018 0.000 1.270 29 L HN 1.185 nan 8.230 nan 0.000 0.528 30 G N -0.617 108.166 108.800 -0.029 0.000 2.369 30 G HA2 -0.005 3.955 3.960 0.000 0.000 0.295 30 G HA3 -0.005 3.955 3.960 0.000 0.000 0.295 30 G C -0.236 174.656 174.900 -0.014 0.000 1.298 30 G CA -0.860 44.231 45.100 -0.014 0.000 0.940 30 G HN -0.113 nan 8.290 nan 0.000 0.536 31 L N 0.083 121.300 121.223 -0.010 0.000 2.395 31 L HA 0.105 4.445 4.340 0.000 0.000 0.218 31 L C 2.317 179.177 176.870 -0.017 0.000 1.130 31 L CA 0.732 55.565 54.840 -0.012 0.000 0.826 31 L CB -0.240 41.808 42.059 -0.017 0.000 0.941 31 L HN 0.376 nan 8.230 nan 0.000 0.451 32 V N -2.931 116.972 119.914 -0.018 0.000 2.806 32 V HA 0.039 4.160 4.120 0.000 0.000 0.239 32 V C 0.822 176.901 176.094 -0.024 0.000 1.113 32 V CA -0.031 62.257 62.300 -0.019 0.000 1.137 32 V CB -0.023 31.791 31.823 -0.015 0.000 0.865 32 V HN 0.207 nan 8.190 nan 0.000 0.482 33 D N 2.407 122.792 120.400 -0.025 0.000 2.531 33 D HA -0.068 4.572 4.640 0.000 0.000 0.239 33 D C 0.221 176.496 176.300 -0.041 0.000 1.144 33 D CA 0.411 54.393 54.000 -0.029 0.000 0.869 33 D CB 1.436 42.220 40.800 -0.027 0.000 1.160 33 D HN 0.558 nan 8.370 nan 0.000 0.484 34 D N 2.387 122.764 120.400 -0.039 0.000 2.339 34 D HA -0.010 4.630 4.640 0.000 0.000 0.217 34 D C 0.383 176.653 176.300 -0.049 0.000 1.050 34 D CA -0.120 53.852 54.000 -0.046 0.000 0.856 34 D CB -0.001 40.774 40.800 -0.043 0.000 0.922 34 D HN 0.174 nan 8.370 nan 0.000 0.518 35 R N -0.295 120.179 120.500 -0.044 0.000 2.539 35 R HA 0.459 4.799 4.340 0.000 0.000 0.275 35 R C -0.539 175.736 176.300 -0.042 0.000 1.077 35 R CA -0.413 55.664 56.100 -0.037 0.000 1.097 35 R CB 1.088 31.373 30.300 -0.025 0.000 1.018 35 R HN 0.100 nan 8.270 nan 0.000 0.483 36 C N 3.173 122.456 119.300 -0.028 0.000 2.382 36 C HA 0.680 5.140 4.460 0.000 0.000 0.327 36 C C 0.153 175.151 174.990 0.013 0.000 1.250 36 C CA -0.581 58.429 59.018 -0.014 0.000 1.707 36 C CB 0.842 28.573 27.740 -0.015 0.000 2.272 36 C HN 0.689 nan 8.230 nan 0.000 0.506 37 V N 1.480 121.415 119.914 0.035 0.000 3.165 37 V HA 0.934 5.054 4.120 0.000 0.000 0.309 37 V C -1.170 174.977 176.094 0.088 0.000 1.267 37 V CA -0.633 61.697 62.300 0.051 0.000 1.067 37 V CB 1.761 33.607 31.823 0.039 0.000 1.082 37 V HN 0.496 nan 8.190 nan 0.000 0.451 38 V N 0.830 120.787 119.914 0.071 0.000 2.525 38 V HA 0.527 4.647 4.120 0.000 0.000 0.299 38 V C -0.521 175.607 176.094 0.057 0.000 1.034 38 V CA -0.166 62.178 62.300 0.074 0.000 0.863 38 V CB 1.485 33.311 31.823 0.006 0.000 0.999 38 V HN 1.044 nan 8.190 nan 0.000 0.423 39 E N 7.296 127.554 120.200 0.095 0.000 2.267 39 E HA 0.324 4.674 4.350 0.000 0.000 0.241 39 E C -1.604 175.054 176.600 0.098 0.000 0.950 39 E CA -1.903 54.550 56.400 0.087 0.000 0.776 39 E CB 1.656 31.419 29.700 0.105 0.000 1.207 39 E HN 0.466 nan 8.360 nan 0.000 0.436 40 P HA -0.251 nan 4.420 nan 0.000 0.216 40 P C 1.011 178.363 177.300 0.086 0.000 1.154 40 P CA 1.361 64.487 63.100 0.043 0.000 0.865 40 P CB 0.258 31.956 31.700 -0.004 0.000 0.789 41 A N 0.009 122.873 122.820 0.074 0.000 2.066 41 A HA 0.115 4.435 4.320 0.000 0.000 0.218 41 A C 2.474 180.122 177.584 0.105 0.000 1.157 41 A CA 1.450 53.534 52.037 0.078 0.000 0.670 41 A CB -1.288 17.745 19.000 0.056 0.000 0.804 41 A HN 0.237 nan 8.150 nan 0.000 0.453 42 A N -0.937 121.963 122.820 0.133 0.000 1.940 42 A HA 0.366 4.686 4.320 0.000 0.000 0.219 42 A C 1.397 179.100 177.584 0.198 0.000 1.176 42 A CA 1.868 54.002 52.037 0.162 0.000 0.631 42 A CB -0.642 18.474 19.000 0.194 0.000 0.814 42 A HN 1.791 nan 8.150 nan 0.000 0.446 43 G N -1.814 107.133 108.800 0.246 0.000 2.336 43 G HA2 0.458 4.418 3.960 0.000 0.000 0.300 43 G HA3 0.458 4.418 3.960 0.000 0.000 0.300 43 G C -1.652 173.460 174.900 0.354 0.000 1.375 43 G CA -0.049 45.211 45.100 0.266 0.000 0.885 43 G HN 0.604 nan 8.290 nan 0.000 0.599 44 D N -1.498 119.056 120.400 0.258 0.000 2.801 44 D HA 0.552 5.192 4.640 0.000 0.000 0.277 44 D C 1.595 177.881 176.300 -0.024 0.000 1.125 44 D CA -0.825 53.229 54.000 0.091 0.000 1.102 44 D CB 0.364 41.178 40.800 0.024 0.000 1.400 44 D HN 0.355 nan 8.370 nan 0.000 0.601 45 L N -0.418 120.557 121.223 -0.414 0.000 2.083 45 L HA -0.067 4.273 4.340 0.000 0.000 0.209 45 L C 1.167 177.984 176.870 -0.088 0.000 1.083 45 L CA 1.370 56.067 54.840 -0.237 0.000 0.752 45 L CB -0.429 41.408 42.059 -0.369 0.000 0.899 45 L HN 0.393 nan 8.230 nan 0.000 0.433 46 D N -0.391 119.960 120.400 -0.081 0.000 2.289 46 D HA -0.009 4.631 4.640 0.000 0.000 0.207 46 D C 0.362 176.641 176.300 -0.035 0.000 0.966 46 D CA 0.742 54.712 54.000 -0.049 0.000 0.868 46 D CB 0.119 40.898 40.800 -0.035 0.000 0.943 46 D HN 0.325 nan 8.370 nan 0.000 0.514 47 N N 1.591 120.283 118.700 -0.012 0.000 2.675 47 N HA 0.166 4.906 4.740 0.000 0.000 0.254 47 N C -2.750 172.778 175.510 0.029 0.000 1.224 47 N CA -0.869 52.181 53.050 -0.001 0.000 0.777 47 N CB 2.527 41.026 38.487 0.021 0.000 1.256 47 N HN 0.007 nan 8.380 nan 0.000 0.531 48 P HA 0.204 nan 4.420 nan 0.000 0.268 48 P C -2.453 174.851 177.300 0.008 0.000 1.205 48 P CA -0.632 62.384 63.100 -0.140 0.000 0.771 48 P CB 0.254 31.593 31.700 -0.601 0.000 0.858 49 P HA 0.131 nan 4.420 nan 0.000 0.271 49 P C 0.043 177.445 177.300 0.169 0.000 1.244 49 P CA -0.004 63.216 63.100 0.201 0.000 0.793 49 P CB 0.400 32.276 31.700 0.293 0.000 0.984 50 K N 0.869 121.350 120.400 0.135 0.000 2.168 50 K HA 0.143 4.463 4.320 0.000 0.000 0.258 50 K C 0.242 176.919 176.600 0.129 0.000 1.010 50 K CA -0.331 56.022 56.287 0.111 0.000 0.929 50 K CB 0.146 32.693 32.500 0.078 0.000 0.998 50 K HN 0.307 nan 8.250 nan 0.000 0.479 51 K N 1.062 121.531 120.400 0.115 0.000 3.077 51 K HA -0.245 4.075 4.320 0.000 0.000 0.264 51 K C 0.396 177.061 176.600 0.109 0.000 1.008 51 K CA 0.317 56.658 56.287 0.090 0.000 0.740 51 K CB -1.543 30.987 32.500 0.050 0.000 1.273 51 K HN 0.587 nan 8.250 nan 0.000 0.477 52 F N 1.264 121.218 119.950 0.006 0.000 2.373 52 F HA -0.190 4.337 4.527 0.000 0.000 0.300 52 F C 1.966 177.727 175.800 -0.064 0.000 1.080 52 F CA 0.997 58.980 58.000 -0.028 0.000 1.417 52 F CB 0.178 39.176 39.000 -0.003 0.000 1.070 52 F HN 0.107 nan 8.300 nan 0.000 0.546 53 R N 0.226 120.689 120.500 -0.061 0.000 2.159 53 R HA -0.212 4.128 4.340 0.000 0.000 0.237 53 R C 1.574 177.660 176.300 -0.356 0.000 1.131 53 R CA 1.542 57.475 56.100 -0.278 0.000 0.982 53 R CB -1.499 28.699 30.300 -0.169 0.000 0.868 53 R HN 0.419 nan 8.270 nan 0.000 0.453 54 D N -0.511 119.750 120.400 -0.232 0.000 2.378 54 D HA -0.078 4.562 4.640 0.000 0.000 0.227 54 D C 0.485 176.710 176.300 -0.126 0.000 1.012 54 D CA 0.475 54.382 54.000 -0.155 0.000 0.905 54 D CB 0.050 40.828 40.800 -0.037 0.000 0.895 54 D HN 0.127 nan 8.370 nan 0.000 0.532 55 C N 0.193 119.280 119.300 -0.356 0.000 2.791 55 C HA 0.319 4.779 4.460 0.000 0.000 0.270 55 C C 0.586 175.433 174.990 -0.239 0.000 1.257 55 C CA -0.658 58.183 59.018 -0.296 0.000 1.699 55 C CB -1.277 26.061 27.740 -0.670 0.000 1.904 55 C HN 0.308 nan 8.230 nan 0.000 0.603 56 L N 0.910 121.879 121.223 -0.424 0.000 2.326 56 L HA 0.510 4.850 4.340 0.000 0.000 0.278 56 L C -0.624 176.009 176.870 -0.396 0.000 1.092 56 L CA 0.177 54.818 54.840 -0.332 0.000 0.810 56 L CB 0.585 42.348 42.059 -0.493 0.000 1.153 56 L HN 0.092 nan 8.230 nan 0.000 0.439 57 F N 1.475 121.356 119.950 -0.115 0.000 2.588 57 F HA 0.480 5.007 4.527 0.000 0.000 0.314 57 F C 0.062 175.831 175.800 -0.052 0.000 1.069 57 F CA -0.874 57.087 58.000 -0.065 0.000 0.931 57 F CB 1.970 40.963 39.000 -0.012 0.000 1.260 57 F HN 0.282 nan 8.300 nan 0.000 0.465 58 K N 1.647 122.127 120.400 0.132 0.000 2.159 58 K HA 0.656 4.976 4.320 0.000 0.000 0.266 58 K C -1.345 175.339 176.600 0.140 0.000 0.975 58 K CA -0.575 55.771 56.287 0.097 0.000 0.865 58 K CB 1.439 33.964 32.500 0.043 0.000 1.087 58 K HN 0.499 nan 8.250 nan 0.000 0.446 59 V N 4.816 124.800 119.914 0.116 0.000 2.470 59 V HA 0.108 4.228 4.120 0.000 0.000 0.276 59 V C -0.087 176.074 176.094 0.112 0.000 1.040 59 V CA -0.484 61.876 62.300 0.100 0.000 1.008 59 V CB 0.290 32.151 31.823 0.063 0.000 0.990 59 V HN 0.822 nan 8.190 nan 0.000 0.477 60 C N 6.607 125.988 119.300 0.135 0.000 2.719 60 C HA 0.654 5.114 4.460 0.000 0.000 0.327 60 C C -2.317 172.721 174.990 0.081 0.000 1.238 60 C CA -1.286 57.819 59.018 0.145 0.000 1.727 60 C CB 1.956 29.856 27.740 0.268 0.000 2.256 60 C HN 0.608 nan 8.230 nan 0.000 0.489 61 P HA 0.223 nan 4.420 nan 0.000 0.277 61 P C -0.706 176.570 177.300 -0.040 0.000 1.271 61 P CA -0.612 62.483 63.100 -0.008 0.000 0.795 61 P CB 0.355 32.048 31.700 -0.012 0.000 1.101 62 M N 2.047 121.571 119.600 -0.128 0.000 2.194 62 M HA 0.140 4.620 4.480 0.000 0.000 0.347 62 M C -0.552 175.655 176.300 -0.156 0.000 1.439 62 M CA 0.118 55.279 55.300 -0.232 0.000 1.131 62 M CB -0.218 32.050 32.600 -0.553 0.000 1.733 62 M HN 0.191 nan 8.290 nan 0.000 0.467 63 N N 4.592 123.288 118.700 -0.007 0.000 2.493 63 N HA 0.351 5.091 4.740 0.000 0.000 0.275 63 N C -0.868 174.520 175.510 -0.204 0.000 1.186 63 N CA -0.318 52.608 53.050 -0.207 0.000 0.978 63 N CB 0.906 39.088 38.487 -0.508 0.000 1.184 63 N HN 0.658 nan 8.380 nan 0.000 0.487 64 R N 0.901 121.222 120.500 -0.299 0.000 2.390 64 R HA 0.187 4.527 4.340 0.000 0.000 0.291 64 R C -0.137 175.961 176.300 -0.336 0.000 1.070 64 R CA 0.139 56.159 56.100 -0.133 0.000 1.014 64 R CB 0.601 30.847 30.300 -0.091 0.000 1.007 64 R HN 0.693 nan 8.270 nan 0.000 0.466 65 Y N -0.563 119.824 120.300 0.144 0.000 2.666 65 Y HA -0.012 4.538 4.550 0.000 0.000 0.260 65 Y C 1.919 177.832 175.900 0.020 0.000 1.089 65 Y CA -0.155 57.961 58.100 0.026 0.000 1.246 65 Y CB 0.876 39.270 38.460 -0.110 0.000 1.353 65 Y HN 0.694 nan 8.280 nan 0.000 0.558 66 S N 0.392 116.199 115.700 0.179 0.000 2.368 66 S HA -0.235 4.235 4.470 0.000 0.000 0.225 66 S C 2.153 176.824 174.600 0.117 0.000 1.030 66 S CA 1.163 59.441 58.200 0.130 0.000 0.999 66 S CB -0.496 62.774 63.200 0.117 0.000 0.844 66 S HN 0.335 nan 8.310 nan 0.000 0.459 67 A N 1.568 124.449 122.820 0.101 0.000 1.929 67 A HA -0.035 4.285 4.320 0.000 0.000 0.216 67 A C 2.343 180.017 177.584 0.151 0.000 1.176 67 A CA 1.267 53.361 52.037 0.096 0.000 0.628 67 A CB -0.721 18.305 19.000 0.043 0.000 0.816 67 A HN 0.649 nan 8.150 nan 0.000 0.444 68 Q N -0.702 119.198 119.800 0.167 0.000 2.084 68 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 68 Q C 2.140 178.287 176.000 0.245 0.000 0.978 68 Q CA 1.704 57.645 55.803 0.229 0.000 0.844 68 Q CB -0.172 28.706 28.738 0.233 0.000 0.898 68 Q HN 0.516 nan 8.270 nan 0.000 0.426 69 K N 1.191 121.697 120.400 0.178 0.000 2.057 69 K HA -0.177 4.143 4.320 0.000 0.000 0.206 69 K C 1.926 178.665 176.600 0.232 0.000 1.050 69 K CA 1.458 57.841 56.287 0.160 0.000 0.935 69 K CB -0.101 32.443 32.500 0.073 0.000 0.715 69 K HN 0.120 nan 8.250 nan 0.000 0.439 70 Q N -1.292 118.625 119.800 0.194 0.000 2.096 70 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 70 Q C 1.804 177.938 176.000 0.223 0.000 0.982 70 Q CA 1.789 57.699 55.803 0.178 0.000 0.850 70 Q CB -0.298 28.525 28.738 0.141 0.000 0.901 70 Q HN 0.446 nan 8.270 nan 0.000 0.422 71 Y N -0.614 119.754 120.300 0.113 0.000 2.181 71 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 71 Y C 1.710 177.680 175.900 0.117 0.000 1.146 71 Y CA 1.577 59.735 58.100 0.097 0.000 1.164 71 Y CB -0.722 37.796 38.460 0.098 0.000 0.982 71 Y HN 0.311 nan 8.280 nan 0.000 0.515 72 W N 1.800 123.036 121.300 -0.107 0.000 2.333 72 W HA -0.215 4.445 4.660 0.000 0.000 0.316 72 W C 2.278 178.706 176.519 -0.151 0.000 1.215 72 W CA 2.913 60.135 57.345 -0.206 0.000 1.278 72 W CB -0.404 28.993 29.460 -0.105 0.000 1.154 72 W HN -0.055 nan 8.180 nan 0.000 0.486 73 K N -0.137 120.259 120.400 -0.007 0.000 2.074 73 K HA -0.203 4.117 4.320 0.000 0.000 0.209 73 K C 2.202 178.646 176.600 -0.260 0.000 1.048 73 K CA 1.728 57.892 56.287 -0.205 0.000 0.926 73 K CB -0.836 31.689 32.500 0.042 0.000 0.713 73 K HN 0.231 nan 8.250 nan 0.000 0.444 74 A N 1.307 124.048 122.820 -0.132 0.000 2.024 74 A HA -0.152 4.168 4.320 0.000 0.000 0.220 74 A C 0.178 177.640 177.584 -0.202 0.000 1.164 74 A CA 1.150 53.129 52.037 -0.097 0.000 0.643 74 A CB -0.191 18.833 19.000 0.039 0.000 0.806 74 A HN 0.299 nan 8.150 nan 0.000 0.451 84 I N 2.056 122.625 120.570 -0.001 0.000 2.194 84 I HA -0.311 3.859 4.170 0.000 0.000 0.246 84 I C 1.967 178.085 176.117 0.002 0.000 1.093 84 I CA 2.207 63.507 61.300 0.000 0.000 1.355 84 I CB 0.158 38.158 38.000 -0.001 0.000 1.046 84 I HN 0.872 nan 8.210 nan 0.000 0.413 85 A N -0.010 122.811 122.820 0.002 0.000 2.019 85 A HA -0.222 4.098 4.320 0.000 0.000 0.219 85 A C 1.884 179.471 177.584 0.006 0.000 1.164 85 A CA 1.966 54.005 52.037 0.003 0.000 0.644 85 A CB -0.544 18.457 19.000 0.003 0.000 0.805 85 A HN 0.510 nan 8.150 nan 0.000 0.449 86 D N -0.793 119.610 120.400 0.005 0.000 2.183 86 D HA -0.061 4.579 4.640 0.000 0.000 0.205 86 D C 2.015 178.323 176.300 0.014 0.000 0.962 86 D CA 1.198 55.203 54.000 0.007 0.000 0.849 86 D CB -0.360 40.440 40.800 0.000 0.000 0.978 86 D HN 0.231 nan 8.370 nan 0.000 0.488 87 V N 0.802 120.723 119.914 0.011 0.000 2.407 87 V HA -0.190 3.930 4.120 0.000 0.000 0.248 87 V C 2.309 178.415 176.094 0.020 0.000 1.055 87 V CA 1.296 63.605 62.300 0.016 0.000 1.049 87 V CB -0.167 31.662 31.823 0.010 0.000 0.662 87 V HN -0.025 nan 8.190 nan 0.000 0.455 88 V N 0.048 119.970 119.914 0.013 0.000 2.358 88 V HA -0.183 3.937 4.120 0.000 0.000 0.246 88 V C 2.454 178.559 176.094 0.019 0.000 1.047 88 V CA 2.136 64.442 62.300 0.010 0.000 1.035 88 V CB -0.628 31.198 31.823 0.004 0.000 0.658 88 V HN 0.618 nan 8.190 nan 0.000 0.452 89 L N -0.125 121.112 121.223 0.024 0.000 2.046 89 L HA -0.141 4.199 4.340 0.000 0.000 0.208 89 L C 2.182 179.085 176.870 0.054 0.000 1.077 89 L CA 1.942 56.803 54.840 0.034 0.000 0.747 89 L CB -0.754 41.323 42.059 0.030 0.000 0.896 89 L HN 0.277 nan 8.230 nan 0.000 0.432 90 L N -0.439 120.823 121.223 0.064 0.000 2.046 90 L HA -0.226 4.114 4.340 0.000 0.000 0.208 90 L C 2.525 179.461 176.870 0.111 0.000 1.077 90 L CA 1.821 56.731 54.840 0.116 0.000 0.747 90 L CB -0.675 41.446 42.059 0.104 0.000 0.896 90 L HN 0.465 nan 8.230 nan 0.000 0.432 91 Q N -0.742 119.093 119.800 0.059 0.000 2.119 91 Q HA -0.258 4.082 4.340 0.000 0.000 0.201 91 Q C 2.234 178.239 176.000 0.008 0.000 0.972 91 Q CA 1.716 57.534 55.803 0.024 0.000 0.847 91 Q CB -0.229 28.514 28.738 0.009 0.000 0.903 91 Q HN 0.508 nan 8.270 nan 0.000 0.433 92 K N 1.072 121.486 120.400 0.022 0.000 2.057 92 K HA -0.134 4.186 4.320 0.000 0.000 0.207 92 K C 1.981 178.601 176.600 0.033 0.000 1.049 92 K CA 0.926 57.236 56.287 0.037 0.000 0.931 92 K CB -0.014 32.507 32.500 0.035 0.000 0.714 92 K HN 0.149 nan 8.250 nan 0.000 0.440 93 L N 0.744 121.982 121.223 0.025 0.000 2.093 93 L HA -0.164 4.176 4.340 0.000 0.000 0.208 93 L C 2.854 179.587 176.870 -0.229 0.000 1.085 93 L CA 1.127 55.975 54.840 0.013 0.000 0.755 93 L CB -0.443 41.711 42.059 0.158 0.000 0.904 93 L HN 0.406 nan 8.230 nan 0.000 0.435 94 Q N -0.257 119.275 119.800 -0.446 0.000 2.050 94 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 94 Q C 2.239 177.987 176.000 -0.421 0.000 0.980 94 Q CA 2.006 57.215 55.803 -0.990 0.000 0.840 94 Q CB -0.060 28.319 28.738 -0.598 0.000 0.898 94 Q HN 0.509 nan 8.270 nan 0.000 0.424 95 H N -0.101 118.817 119.070 -0.254 0.000 2.353 95 H HA -0.039 4.517 4.556 0.000 0.000 0.300 95 H C 1.716 176.974 175.328 -0.116 0.000 1.090 95 H CA 2.029 57.990 56.048 -0.145 0.000 1.327 95 H CB -0.237 29.472 29.762 -0.087 0.000 1.383 95 H HN 0.357 nan 8.280 nan 0.000 0.508 96 A N 0.616 123.347 122.820 -0.148 0.000 1.933 96 A HA -0.068 4.252 4.320 0.000 0.000 0.218 96 A C 2.588 180.083 177.584 -0.148 0.000 1.175 96 A CA 1.687 53.633 52.037 -0.150 0.000 0.628 96 A CB -1.222 17.753 19.000 -0.041 0.000 0.814 96 A HN 0.612 nan 8.150 nan 0.000 0.444 97 A N -0.756 121.974 122.820 -0.150 0.000 1.898 97 A HA -0.168 4.152 4.320 0.000 0.000 0.216 97 A C 2.116 179.642 177.584 -0.097 0.000 1.181 97 A CA 1.552 53.541 52.037 -0.081 0.000 0.620 97 A CB -0.510 18.452 19.000 -0.063 0.000 0.819 97 A HN 0.637 nan 8.150 nan 0.000 0.442 98 Q N -1.146 118.556 119.800 -0.163 0.000 2.050 98 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 98 Q C 2.136 178.043 176.000 -0.156 0.000 0.980 98 Q CA 1.502 57.226 55.803 -0.132 0.000 0.840 98 Q CB -0.264 28.395 28.738 -0.132 0.000 0.898 98 Q HN 0.511 nan 8.270 nan 0.000 0.424 99 M N 0.350 119.792 119.600 -0.263 0.000 2.213 99 M HA -0.159 4.321 4.480 0.000 0.000 0.263 99 M C 1.923 178.147 176.300 -0.127 0.000 1.062 99 M CA 1.364 56.529 55.300 -0.225 0.000 1.105 99 M CB -0.767 31.646 32.600 -0.311 0.000 1.385 99 M HN 0.292 nan 8.290 nan 0.000 0.417 100 E N 0.251 120.386 120.200 -0.107 0.000 2.072 100 E HA -0.202 4.148 4.350 0.000 0.000 0.191 100 E C 1.941 178.499 176.600 -0.071 0.000 0.985 100 E CA 1.035 57.390 56.400 -0.074 0.000 0.801 100 E CB 0.089 29.760 29.700 -0.048 0.000 0.750 100 E HN 0.566 nan 8.360 nan 0.000 0.452 101 Q N 0.129 119.896 119.800 -0.055 0.000 2.124 101 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 101 Q C 2.071 178.050 176.000 -0.035 0.000 0.977 101 Q CA 1.385 57.167 55.803 -0.035 0.000 0.850 101 Q CB 0.036 28.773 28.738 -0.001 0.000 0.901 101 Q HN 0.192 nan 8.270 nan 0.000 0.429 102 K N 0.369 120.741 120.400 -0.045 0.000 2.155 102 K HA -0.148 4.172 4.320 0.000 0.000 0.203 102 K C 2.040 178.617 176.600 -0.038 0.000 1.052 102 K CA 0.798 57.062 56.287 -0.037 0.000 0.948 102 K CB 0.000 32.475 32.500 -0.043 0.000 0.728 102 K HN 0.189 nan 8.250 nan 0.000 0.448 103 Q N 1.062 120.832 119.800 -0.050 0.000 2.079 103 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 103 Q C 1.708 177.679 176.000 -0.047 0.000 0.974 103 Q CA 1.239 57.014 55.803 -0.047 0.000 0.840 103 Q CB 0.155 28.861 28.738 -0.053 0.000 0.898 103 Q HN 0.237 nan 8.270 nan 0.000 0.430 104 N N 0.967 119.631 118.700 -0.061 0.000 2.120 104 N HA -0.153 4.587 4.740 0.000 0.000 0.188 104 N C 1.244 176.737 175.510 -0.028 0.000 1.024 104 N CA 1.458 54.470 53.050 -0.064 0.000 0.852 104 N CB -0.312 38.114 38.487 -0.101 0.000 1.003 104 N HN 0.335 nan 8.380 nan 0.000 0.424 105 D N 0.261 120.651 120.400 -0.017 0.000 2.092 105 D HA -0.102 4.538 4.640 0.000 0.000 0.193 105 D C 1.715 178.011 176.300 -0.005 0.000 0.994 105 D CA 1.283 55.282 54.000 -0.002 0.000 0.828 105 D CB -0.541 40.257 40.800 -0.003 0.000 0.963 105 D HN 0.220 nan 8.370 nan 0.000 0.450 106 T N 1.555 116.101 114.554 -0.013 0.000 2.684 106 T HA -0.130 4.220 4.350 0.000 0.000 0.267 106 T C 1.715 176.410 174.700 -0.008 0.000 1.036 106 T CA 1.066 63.159 62.100 -0.011 0.000 1.148 106 T CB -0.055 68.803 68.868 -0.015 0.000 0.863 106 T HN 0.097 nan 8.240 nan 0.000 0.436 107 E N 1.255 121.446 120.200 -0.015 0.000 2.152 107 E HA -0.019 4.331 4.350 0.000 0.000 0.192 107 E C 2.195 178.794 176.600 -0.003 0.000 0.983 107 E CA 0.617 57.008 56.400 -0.015 0.000 0.818 107 E CB -0.420 29.262 29.700 -0.030 0.000 0.758 107 E HN 0.420 nan 8.360 nan 0.000 0.467 108 N N 1.104 119.806 118.700 0.003 0.000 2.244 108 N HA -0.135 4.605 4.740 0.000 0.000 0.183 108 N C 1.688 177.229 175.510 0.052 0.000 1.016 108 N CA 0.726 53.792 53.050 0.026 0.000 0.866 108 N CB -0.169 38.340 38.487 0.037 0.000 0.980 108 N HN 0.208 nan 8.380 nan 0.000 0.430 109 K N 1.574 121.995 120.400 0.035 0.000 2.097 109 K HA -0.054 4.266 4.320 0.000 0.000 0.206 109 K C 1.487 178.122 176.600 0.059 0.000 1.049 109 K CA 1.111 57.421 56.287 0.038 0.000 0.933 109 K CB 0.124 32.626 32.500 0.003 0.000 0.717 109 K HN 0.084 nan 8.250 nan 0.000 0.442 110 K N 0.305 120.727 120.400 0.038 0.000 2.280 110 K HA -0.079 4.241 4.320 0.000 0.000 0.202 110 K C 1.639 178.267 176.600 0.047 0.000 1.047 110 K CA 1.372 57.680 56.287 0.035 0.000 0.942 110 K CB 0.142 32.651 32.500 0.015 0.000 0.739 110 K HN 0.191 nan 8.250 nan 0.000 0.457 111 V N -1.877 118.070 119.914 0.054 0.000 3.542 111 V HA 0.078 4.198 4.120 0.000 0.000 0.296 111 V C 0.717 176.849 176.094 0.064 0.000 1.364 111 V CA -0.438 61.889 62.300 0.044 0.000 1.118 111 V CB -0.872 30.963 31.823 0.020 0.000 0.972 111 V HN 0.212 nan 8.190 nan 0.000 0.430 112 H N 1.889 120.969 119.070 0.016 0.000 3.034 112 H HA 0.322 4.878 4.556 0.000 0.000 0.324 112 H C 1.433 176.774 175.328 0.021 0.000 1.015 112 H CA 1.705 57.767 56.048 0.023 0.000 1.429 112 H CB 0.925 30.696 29.762 0.015 0.000 1.429 112 H HN 0.589 nan 8.280 nan 0.000 0.585 113 G N 4.579 113.051 108.800 -0.546 0.000 2.199 113 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 113 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 113 G C 0.015 174.862 174.900 -0.089 0.000 0.982 113 G CA 0.254 45.136 45.100 -0.363 0.000 0.632 113 G HN 0.671 nan 8.290 nan 0.000 0.529 114 D N 0.616 121.007 120.400 -0.016 0.000 2.414 114 D HA 0.404 5.044 4.640 0.000 0.000 0.242 114 D C 1.061 177.441 176.300 0.133 0.000 1.129 114 D CA -0.083 53.949 54.000 0.053 0.000 0.885 114 D CB 1.436 42.247 40.800 0.019 0.000 1.198 114 D HN 0.194 nan 8.370 nan 0.000 0.437 115 V N 2.313 122.312 119.914 0.141 0.000 2.655 115 V HA 0.014 4.134 4.120 0.000 0.000 0.300 115 V C 0.560 176.620 176.094 -0.057 0.000 1.044 115 V CA -0.401 61.923 62.300 0.040 0.000 1.095 115 V CB 1.284 33.069 31.823 -0.063 0.000 0.952 115 V HN 0.214 nan 8.190 nan 0.000 0.485 116 V N 6.168 126.016 119.914 -0.111 0.000 2.461 116 V HA 0.283 4.403 4.120 0.000 0.000 0.275 116 V C 0.335 176.332 176.094 -0.161 0.000 1.047 116 V CA -0.492 61.739 62.300 -0.115 0.000 0.955 116 V CB 0.980 32.732 31.823 -0.118 0.000 0.988 116 V HN 0.828 nan 8.190 nan 0.000 0.471 117 K N 3.653 123.980 120.400 -0.123 0.000 2.156 117 K HA 0.505 4.825 4.320 0.000 0.000 0.254 117 K C -1.026 175.526 176.600 -0.080 0.000 0.950 117 K CA -0.797 55.431 56.287 -0.099 0.000 0.849 117 K CB 1.521 33.995 32.500 -0.044 0.000 1.100 117 K HN 0.468 nan 8.250 nan 0.000 0.434 118 Y N 0.371 120.665 120.300 -0.010 0.000 2.610 118 Y HA 0.046 4.596 4.550 0.000 0.000 0.332 118 Y C 1.620 177.517 175.900 -0.005 0.000 1.201 118 Y CA 2.045 60.150 58.100 0.007 0.000 1.465 118 Y CB 0.717 39.184 38.460 0.012 0.000 1.283 118 Y HN 0.993 nan 8.280 nan 0.000 0.563 119 G N 1.128 110.023 108.800 0.158 0.000 2.234 119 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 119 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 119 G C 0.315 175.274 174.900 0.099 0.000 0.997 119 G CA 0.117 45.249 45.100 0.053 0.000 0.623 119 G HN 0.944 nan 8.290 nan 0.000 0.514 120 S N -0.518 115.240 115.700 0.097 0.000 2.645 120 S HA 0.722 5.192 4.470 0.000 0.000 0.266 120 S C 0.179 174.867 174.600 0.146 0.000 1.258 120 S CA -0.045 58.208 58.200 0.088 0.000 0.990 120 S CB 2.259 65.465 63.200 0.009 0.000 0.967 120 S HN 1.061 nan 8.310 nan 0.000 0.556 121 V N 2.310 122.251 119.914 0.046 0.000 2.435 121 V HA 0.603 4.723 4.120 0.000 0.000 0.290 121 V C 0.213 176.259 176.094 -0.079 0.000 1.030 121 V CA -0.674 61.591 62.300 -0.059 0.000 0.881 121 V CB 0.540 32.206 31.823 -0.261 0.000 0.983 121 V HN 0.926 nan 8.190 nan 0.000 0.445 122 I N 1.853 122.394 120.570 -0.049 0.000 3.174 122 I HA 0.740 4.910 4.170 0.000 0.000 0.313 122 I C -1.003 175.126 176.117 0.019 0.000 1.155 122 I CA -0.969 60.320 61.300 -0.019 0.000 0.977 122 I CB 2.559 40.553 38.000 -0.010 0.000 1.248 122 I HN 0.487 nan 8.210 nan 0.000 0.453 123 Q N 2.093 121.930 119.800 0.061 0.000 2.413 123 Q HA 0.667 5.007 4.340 0.000 0.000 0.276 123 Q C -1.646 174.465 176.000 0.185 0.000 1.099 123 Q CA -0.895 54.973 55.803 0.108 0.000 0.814 123 Q CB 3.394 32.155 28.738 0.039 0.000 1.379 123 Q HN 0.552 nan 8.270 nan 0.000 0.436 124 L N 2.684 124.042 121.223 0.225 0.000 2.319 124 L HA 0.415 4.755 4.340 0.000 0.000 0.281 124 L C -1.083 176.042 176.870 0.426 0.000 1.005 124 L CA -0.782 54.205 54.840 0.246 0.000 0.828 124 L CB 1.286 43.348 42.059 0.005 0.000 1.227 124 L HN 0.348 nan 8.230 nan 0.000 0.415 125 L N 3.877 125.293 121.223 0.323 0.000 2.255 125 L HA 0.341 4.681 4.340 0.000 0.000 0.289 125 L C -0.019 176.853 176.870 0.003 0.000 1.046 125 L CA -0.206 54.652 54.840 0.029 0.000 0.816 125 L CB 0.533 42.470 42.059 -0.204 0.000 1.197 125 L HN 0.422 nan 8.230 nan 0.000 0.427 126 H N 5.124 124.069 119.070 -0.208 0.000 3.026 126 H HA 0.092 4.648 4.556 0.000 0.000 0.289 126 H C 1.025 176.074 175.328 -0.465 0.000 1.022 126 H CA 0.237 55.872 56.048 -0.689 0.000 1.477 126 H CB 0.758 30.162 29.762 -0.597 0.000 1.510 126 H HN 0.679 nan 8.280 nan 0.000 0.535 127 M N 4.019 123.119 119.600 -0.833 0.000 2.082 127 M HA -0.228 4.252 4.480 0.000 0.000 0.258 127 M C 2.209 178.161 176.300 -0.580 0.000 1.071 127 M CA 1.863 56.802 55.300 -0.601 0.000 1.103 127 M CB -0.769 31.514 32.600 -0.528 0.000 1.307 127 M HN 0.670 nan 8.290 nan 0.000 0.409 128 K N 0.318 120.233 120.400 -0.808 0.000 2.057 128 K HA -0.136 4.184 4.320 0.000 0.000 0.207 128 K C 2.035 178.482 176.600 -0.255 0.000 1.049 128 K CA 1.956 57.969 56.287 -0.456 0.000 0.931 128 K CB 0.015 32.293 32.500 -0.370 0.000 0.714 128 K HN 0.432 nan 8.250 nan 0.000 0.440 129 S N -0.074 115.531 115.700 -0.159 0.000 2.524 129 S HA -0.038 4.432 4.470 0.000 0.000 0.216 129 S C 0.523 175.074 174.600 -0.080 0.000 0.987 129 S CA 0.503 58.697 58.200 -0.009 0.000 0.909 129 S CB -0.081 63.205 63.200 0.144 0.000 0.781 129 S HN 0.490 nan 8.310 nan 0.000 0.521 130 N N 1.262 119.864 118.700 -0.165 0.000 2.738 130 N HA -0.165 4.575 4.740 0.000 0.000 0.249 130 N C -1.085 174.307 175.510 -0.196 0.000 1.047 130 N CA 0.827 53.760 53.050 -0.195 0.000 0.707 130 N CB -1.543 36.853 38.487 -0.152 0.000 0.937 130 N HN 0.710 nan 8.380 nan 0.000 0.545 131 K N 0.552 120.854 120.400 -0.163 0.000 2.375 131 K HA 0.351 4.671 4.320 0.000 0.000 0.249 131 K C -0.866 175.668 176.600 -0.110 0.000 0.942 131 K CA -0.714 55.498 56.287 -0.125 0.000 0.806 131 K CB 1.142 33.625 32.500 -0.028 0.000 1.227 131 K HN 0.017 nan 8.250 nan 0.000 0.430 132 Y N 1.145 121.476 120.300 0.051 0.000 2.299 132 Y HA 0.193 4.743 4.550 0.000 0.000 0.326 132 Y C 0.276 176.200 175.900 0.041 0.000 1.164 132 Y CA -0.694 57.447 58.100 0.069 0.000 1.234 132 Y CB 0.597 39.086 38.460 0.047 0.000 1.219 132 Y HN 0.371 nan 8.280 nan 0.000 0.497 133 L N 2.985 124.353 121.223 0.241 0.000 2.410 133 L HA 0.318 4.658 4.340 0.000 0.000 0.273 133 L C -0.192 176.690 176.870 0.021 0.000 1.152 133 L CA 0.681 55.574 54.840 0.089 0.000 0.855 133 L CB 0.157 42.212 42.059 -0.006 0.000 1.129 133 L HN 0.694 nan 8.230 nan 0.000 0.463 134 T N 3.984 118.515 114.554 -0.039 0.000 2.952 134 T HA 0.553 4.903 4.350 0.000 0.000 0.305 134 T C -1.070 173.562 174.700 -0.112 0.000 1.064 134 T CA -0.507 61.533 62.100 -0.101 0.000 1.008 134 T CB 1.706 70.496 68.868 -0.130 0.000 1.078 134 T HN 0.271 nan 8.240 nan 0.000 0.459 135 V N 3.505 123.340 119.914 -0.133 0.000 2.384 135 V HA 0.493 4.613 4.120 0.000 0.000 0.287 135 V C -0.093 175.921 176.094 -0.135 0.000 1.020 135 V CA -0.957 61.276 62.300 -0.112 0.000 0.850 135 V CB 1.520 33.291 31.823 -0.088 0.000 0.987 135 V HN 0.792 nan 8.190 nan 0.000 0.436 136 N N 4.148 122.776 118.700 -0.120 0.000 2.527 136 N HA 0.186 4.926 4.740 0.000 0.000 0.236 136 N C 0.933 176.384 175.510 -0.098 0.000 0.999 136 N CA -0.233 52.739 53.050 -0.130 0.000 0.935 136 N CB 1.198 39.607 38.487 -0.130 0.000 1.132 136 N HN 0.727 nan 8.380 nan 0.000 0.511 137 K N 2.754 123.096 120.400 -0.095 0.000 2.211 137 K HA -0.043 4.277 4.320 0.000 0.000 0.204 137 K C 0.536 177.101 176.600 -0.059 0.000 1.047 137 K CA 1.110 57.357 56.287 -0.066 0.000 0.935 137 K CB 0.274 32.739 32.500 -0.058 0.000 0.728 137 K HN 0.448 nan 8.250 nan 0.000 0.452 138 R N 0.331 120.788 120.500 -0.071 0.000 2.426 138 R HA 0.136 4.476 4.340 0.000 0.000 0.263 138 R C -0.661 175.606 176.300 -0.056 0.000 0.961 138 R CA -0.173 55.892 56.100 -0.058 0.000 1.086 138 R CB 0.220 30.483 30.300 -0.062 0.000 1.186 138 R HN -0.009 nan 8.270 nan 0.000 0.537 139 L N 0.603 121.789 121.223 -0.061 0.000 2.482 139 L HA 0.474 4.814 4.340 0.000 0.000 0.269 139 L C -2.861 173.977 176.870 -0.053 0.000 0.967 139 L CA -2.401 52.405 54.840 -0.057 0.000 0.851 139 L CB 1.963 43.981 42.059 -0.069 0.000 1.242 139 L HN -0.190 nan 8.230 nan 0.000 0.404 140 P HA 0.229 nan 4.420 nan 0.000 0.268 140 P C -0.671 176.594 177.300 -0.058 0.000 1.205 140 P CA -0.020 63.050 63.100 -0.050 0.000 0.771 140 P CB 0.656 32.329 31.700 -0.044 0.000 0.858 141 A N 2.986 125.765 122.820 -0.068 0.000 2.492 141 A HA 0.031 4.351 4.320 0.000 0.000 0.236 141 A C 1.482 179.015 177.584 -0.085 0.000 1.078 141 A CA 0.096 52.086 52.037 -0.079 0.000 0.773 141 A CB -0.541 18.400 19.000 -0.098 0.000 1.023 141 A HN 0.635 nan 8.150 nan 0.000 0.504 142 L N 0.316 121.494 121.223 -0.075 0.000 2.056 142 L HA -0.163 4.177 4.340 0.000 0.000 0.207 142 L C 2.004 178.829 176.870 -0.075 0.000 1.078 142 L CA 1.287 56.091 54.840 -0.061 0.000 0.749 142 L CB -0.431 41.604 42.059 -0.040 0.000 0.901 142 L HN 0.736 nan 8.230 nan 0.000 0.433 143 L N -1.525 119.623 121.223 -0.125 0.000 2.349 143 L HA 0.073 4.413 4.340 0.000 0.000 0.200 143 L C 1.216 177.819 176.870 -0.445 0.000 1.064 143 L CA 0.092 54.833 54.840 -0.165 0.000 0.821 143 L CB 0.054 42.078 42.059 -0.058 0.000 1.027 143 L HN 0.080 nan 8.230 nan 0.000 0.476 144 E N 1.483 121.262 120.200 -0.702 0.000 1.924 144 E HA 0.024 4.374 4.350 0.000 0.000 0.261 144 E C 0.617 177.028 176.600 -0.316 0.000 1.088 144 E CA -0.287 55.609 56.400 -0.840 0.000 0.909 144 E CB 0.447 29.625 29.700 -0.869 0.000 1.112 144 E HN 0.007 nan 8.360 nan 0.000 0.425 145 K N 2.184 122.466 120.400 -0.197 0.000 2.366 145 K HA -0.163 4.157 4.320 0.000 0.000 0.202 145 K C 0.539 177.098 176.600 -0.068 0.000 1.045 145 K CA 0.875 57.103 56.287 -0.098 0.000 0.934 145 K CB -0.043 32.426 32.500 -0.053 0.000 0.746 145 K HN 0.439 nan 8.250 nan 0.000 0.470 146 N N -0.103 118.558 118.700 -0.065 0.000 2.422 146 N HA 0.017 4.757 4.740 0.000 0.000 0.181 146 N C 0.281 175.767 175.510 -0.040 0.000 1.080 146 N CA 0.333 53.360 53.050 -0.037 0.000 0.893 146 N CB 0.272 38.749 38.487 -0.017 0.000 0.973 146 N HN 0.118 nan 8.380 nan 0.000 0.456 147 A N 0.060 122.845 122.820 -0.058 0.000 2.256 147 A HA 0.673 4.993 4.320 0.000 0.000 0.318 147 A C -0.110 177.450 177.584 -0.040 0.000 1.103 147 A CA -0.474 51.540 52.037 -0.038 0.000 0.860 147 A CB 0.623 19.609 19.000 -0.022 0.000 1.182 147 A HN 0.073 nan 8.150 nan 0.000 0.501 148 M N 0.610 120.194 119.600 -0.027 0.000 2.367 148 M HA 0.371 4.851 4.480 0.000 0.000 0.339 148 M C 0.478 176.755 176.300 -0.039 0.000 1.177 148 M CA -0.279 55.000 55.300 -0.036 0.000 1.068 148 M CB 1.322 33.903 32.600 -0.032 0.000 1.602 148 M HN 0.756 nan 8.290 nan 0.000 0.457 149 R N 1.407 121.876 120.500 -0.052 0.000 2.442 149 R HA 0.395 4.735 4.340 0.000 0.000 0.291 149 R C -1.507 174.758 176.300 -0.058 0.000 1.069 149 R CA -0.142 55.925 56.100 -0.055 0.000 1.022 149 R CB 0.560 30.823 30.300 -0.061 0.000 0.976 149 R HN 0.557 nan 8.270 nan 0.000 0.443 150 V N 4.589 124.474 119.914 -0.050 0.000 2.417 150 V HA 0.411 4.531 4.120 0.000 0.000 0.291 150 V C 0.027 176.089 176.094 -0.054 0.000 1.024 150 V CA -0.396 61.872 62.300 -0.054 0.000 0.861 150 V CB 1.669 33.465 31.823 -0.044 0.000 0.985 150 V HN 1.065 nan 8.190 nan 0.000 0.436 151 T N 2.517 117.036 114.554 -0.060 0.000 2.812 151 T HA 0.732 5.082 4.350 0.000 0.000 0.294 151 T C -0.949 173.728 174.700 -0.039 0.000 1.159 151 T CA -0.850 61.218 62.100 -0.052 0.000 1.008 151 T CB 1.501 70.332 68.868 -0.062 0.000 1.289 151 T HN 0.278 nan 8.240 nan 0.000 0.514 152 L N 1.381 122.584 121.223 -0.033 0.000 2.289 152 L HA 0.601 4.941 4.340 0.000 0.000 0.285 152 L C -0.316 176.545 176.870 -0.015 0.000 1.049 152 L CA -0.595 54.239 54.840 -0.010 0.000 0.804 152 L CB 1.148 43.186 42.059 -0.035 0.000 1.195 152 L HN 0.758 nan 8.230 nan 0.000 0.428 153 D N 1.821 122.230 120.400 0.015 0.000 2.863 153 D HA 0.313 4.953 4.640 0.000 0.000 0.245 153 D C 0.415 176.749 176.300 0.056 0.000 1.211 153 D CA -0.312 53.690 54.000 0.004 0.000 0.888 153 D CB 2.429 43.204 40.800 -0.043 0.000 1.483 153 D HN 0.563 nan 8.370 nan 0.000 0.533 154 A N 2.759 125.595 122.820 0.026 0.000 1.892 154 A HA -0.202 4.118 4.320 0.000 0.000 0.218 154 A C 1.960 179.623 177.584 0.132 0.000 1.188 154 A CA 2.767 54.824 52.037 0.033 0.000 0.631 154 A CB -0.785 18.223 19.000 0.013 0.000 0.822 154 A HN 0.694 nan 8.150 nan 0.000 0.447 155 T N -3.988 110.647 114.554 0.135 0.000 3.035 155 T HA 0.416 4.766 4.350 0.000 0.000 0.259 155 T C 1.277 176.131 174.700 0.256 0.000 1.078 155 T CA 1.210 63.436 62.100 0.210 0.000 1.132 155 T CB -0.703 68.239 68.868 0.123 0.000 0.900 155 T HN 2.062 nan 8.240 nan 0.000 0.480 156 G N 1.950 110.797 108.800 0.079 0.000 2.860 156 G HA2 0.108 4.068 3.960 0.000 0.000 0.553 156 G HA3 0.108 4.068 3.960 0.000 0.000 0.553 156 G C -0.613 173.804 174.900 -0.804 0.000 1.439 156 G CA -0.239 44.748 45.100 -0.189 0.000 0.879 156 G HN 1.199 nan 8.290 nan 0.000 0.545 157 N N -2.349 115.614 118.700 -1.228 0.000 3.449 157 N HA 0.454 5.194 4.740 0.000 0.000 0.312 157 N C 0.553 175.206 175.510 -1.428 0.000 1.557 157 N CA 0.139 52.161 53.050 -1.713 0.000 0.864 157 N CB 0.063 38.031 38.487 -0.866 0.000 1.799 157 N HN 0.470 nan 8.380 nan 0.000 0.554 158 E N -0.580 118.928 120.200 -1.154 0.000 2.209 158 E HA 0.004 4.354 4.350 0.000 0.000 0.196 158 E C 1.609 177.591 176.600 -1.031 0.000 0.993 158 E CA 1.694 57.216 56.400 -1.462 0.000 0.819 158 E CB -0.666 28.414 29.700 -1.034 0.000 0.745 158 E HN 0.681 nan 8.360 nan 0.000 0.477 159 G N -0.227 108.174 108.800 -0.665 0.000 2.679 159 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 159 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 159 G C 1.381 176.087 174.900 -0.324 0.000 1.137 159 G CA 0.512 45.367 45.100 -0.408 0.000 0.787 159 G HN 0.195 nan 8.290 nan 0.000 0.534 160 S N -0.299 115.158 115.700 -0.404 0.000 2.496 160 S HA 0.071 4.541 4.470 0.000 0.000 0.224 160 S C 0.361 174.953 174.600 -0.013 0.000 0.996 160 S CA -0.386 57.693 58.200 -0.201 0.000 0.927 160 S CB 0.016 63.067 63.200 -0.247 0.000 0.774 160 S HN 0.422 nan 8.310 nan 0.000 0.524 161 W N 2.522 123.722 121.300 -0.165 0.000 2.308 161 W HA 0.468 5.128 4.660 0.000 0.000 0.324 161 W C -0.366 176.005 176.519 -0.247 0.000 1.387 161 W CA -1.241 55.987 57.345 -0.194 0.000 1.250 161 W CB -0.791 28.536 29.460 -0.220 0.000 1.257 161 W HN 0.040 nan 8.180 nan 0.000 0.554 162 L N 4.250 125.464 121.223 -0.015 0.000 2.410 162 L HA 0.421 4.761 4.340 0.000 0.000 0.270 162 L C -0.555 176.273 176.870 -0.070 0.000 0.983 162 L CA -1.033 53.760 54.840 -0.079 0.000 0.822 162 L CB 1.220 43.245 42.059 -0.056 0.000 1.285 162 L HN -0.005 nan 8.230 nan 0.000 0.409 163 F N 3.170 123.139 119.950 0.032 0.000 2.427 163 F HA 0.343 4.870 4.527 0.000 0.000 0.352 163 F C 0.430 176.243 175.800 0.021 0.000 1.100 163 F CA -0.390 57.624 58.000 0.023 0.000 1.191 163 F CB 1.111 40.135 39.000 0.041 0.000 1.128 163 F HN 0.288 nan 8.300 nan 0.000 0.533 164 I N 4.864 125.563 120.570 0.216 0.000 2.306 164 I HA 0.279 4.449 4.170 0.000 0.000 0.288 164 I C -0.867 175.376 176.117 0.211 0.000 1.036 164 I CA -0.106 61.265 61.300 0.118 0.000 1.221 164 I CB 0.182 38.168 38.000 -0.023 0.000 1.385 164 I HN 0.619 nan 8.210 nan 0.000 0.472 165 Q N 7.714 127.673 119.800 0.266 0.000 2.297 165 Q HA 0.538 4.878 4.340 0.000 0.000 0.268 165 Q C -2.520 173.694 176.000 0.356 0.000 1.045 165 Q CA -2.171 53.815 55.803 0.306 0.000 0.861 165 Q CB 1.259 30.092 28.738 0.158 0.000 1.344 165 Q HN 0.429 nan 8.270 nan 0.000 0.452 166 P HA -0.058 nan 4.420 nan 0.000 0.268 166 P C -0.900 176.424 177.300 0.039 0.000 1.205 166 P CA 0.319 63.305 63.100 -0.191 0.000 0.771 166 P CB 0.339 31.831 31.700 -0.346 0.000 0.858 167 F N 1.722 121.578 119.950 -0.158 0.000 2.637 167 F HA 0.350 4.877 4.527 0.000 0.000 0.284 167 F C -0.206 175.555 175.800 -0.065 0.000 1.105 167 F CA 0.262 58.158 58.000 -0.172 0.000 1.356 167 F CB 0.293 39.071 39.000 -0.370 0.000 1.096 167 F HN 0.221 nan 8.300 nan 0.000 0.616 168 W N 2.056 123.341 121.300 -0.025 0.000 2.516 168 W HA 0.338 4.998 4.660 0.000 0.000 0.343 168 W C 1.444 177.883 176.519 -0.132 0.000 1.094 168 W CA -1.305 55.974 57.345 -0.111 0.000 1.250 168 W CB 0.939 30.408 29.460 0.015 0.000 1.308 168 W HN -0.127 nan 8.180 nan 0.000 0.588 169 K N 1.179 121.647 120.400 0.113 0.000 2.074 169 K HA -0.233 4.087 4.320 0.000 0.000 0.209 169 K C 1.725 178.335 176.600 0.016 0.000 1.048 169 K CA 1.965 58.263 56.287 0.018 0.000 0.926 169 K CB -0.172 32.321 32.500 -0.013 0.000 0.713 169 K HN 0.358 nan 8.250 nan 0.000 0.444 170 L N 0.169 121.420 121.223 0.046 0.000 2.549 170 L HA 0.051 4.391 4.340 0.000 0.000 0.230 170 L C 0.210 177.096 176.870 0.028 0.000 1.162 170 L CA 0.873 55.733 54.840 0.035 0.000 0.834 170 L CB -0.708 41.373 42.059 0.037 0.000 0.947 170 L HN -0.016 nan 8.230 nan 0.000 0.452 171 R N 0.215 120.704 120.500 -0.018 0.000 2.460 171 R HA 0.737 5.077 4.340 0.000 0.000 0.303 171 R C -0.419 175.734 176.300 -0.244 0.000 0.968 171 R CA -0.211 55.776 56.100 -0.188 0.000 0.889 171 R CB 1.611 31.600 30.300 -0.518 0.000 1.123 171 R HN 0.171 nan 8.270 nan 0.000 0.455 172 S N 0.912 116.497 115.700 -0.191 0.000 2.632 172 S HA 0.310 4.780 4.470 0.000 0.000 0.289 172 S C -0.410 174.152 174.600 -0.064 0.000 1.115 172 S CA -0.888 57.239 58.200 -0.122 0.000 0.889 172 S CB 2.161 65.329 63.200 -0.055 0.000 1.116 172 S HN 0.594 nan 8.310 nan 0.000 0.486 173 N N 0.528 119.211 118.700 -0.028 0.000 2.412 173 N HA 0.112 4.852 4.740 0.000 0.000 0.258 173 N C 1.079 176.613 175.510 0.040 0.000 1.236 173 N CA 1.804 54.871 53.050 0.028 0.000 0.882 173 N CB 0.403 38.882 38.487 -0.012 0.000 1.066 173 N HN 1.019 nan 8.380 nan 0.000 0.465 174 G N 2.672 111.517 108.800 0.075 0.000 2.234 174 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 174 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 174 G C -0.203 174.727 174.900 0.050 0.000 0.997 174 G CA 0.172 45.297 45.100 0.041 0.000 0.623 174 G HN 0.660 nan 8.290 nan 0.000 0.514 175 D N 1.404 121.871 120.400 0.111 0.000 2.339 175 D HA 0.377 5.017 4.640 0.000 0.000 0.245 175 D C 0.610 176.991 176.300 0.135 0.000 1.115 175 D CA -0.317 53.755 54.000 0.120 0.000 0.917 175 D CB 0.358 41.258 40.800 0.167 0.000 1.192 175 D HN 0.199 nan 8.370 nan 0.000 0.428 176 N N -0.120 118.560 118.700 -0.034 0.000 2.518 176 N HA 0.087 4.827 4.740 0.000 0.000 0.266 176 N C -0.471 175.046 175.510 0.011 0.000 1.196 176 N CA -0.243 52.692 53.050 -0.191 0.000 0.947 176 N CB 0.768 38.807 38.487 -0.747 0.000 1.098 176 N HN 0.068 nan 8.380 nan 0.000 0.450 177 V N 2.238 122.060 119.914 -0.153 0.000 2.555 177 V HA 0.112 4.232 4.120 0.000 0.000 0.286 177 V C 0.413 176.575 176.094 0.112 0.000 1.044 177 V CA -0.503 61.664 62.300 -0.222 0.000 1.026 177 V CB 1.090 32.626 31.823 -0.478 0.000 0.981 177 V HN 0.275 nan 8.190 nan 0.000 0.480 178 V N 5.863 125.931 119.914 0.258 0.000 2.439 178 V HA 0.280 4.400 4.120 0.000 0.000 0.282 178 V C 0.308 176.514 176.094 0.186 0.000 1.039 178 V CA -0.720 61.751 62.300 0.286 0.000 0.913 178 V CB 1.654 33.670 31.823 0.322 0.000 0.983 178 V HN 0.616 nan 8.190 nan 0.000 0.460 179 V N 4.693 124.682 119.914 0.125 0.000 2.720 179 V HA 0.317 4.437 4.120 0.000 0.000 0.307 179 V C 1.528 177.712 176.094 0.151 0.000 1.071 179 V CA 1.876 64.243 62.300 0.112 0.000 1.199 179 V CB 0.088 31.959 31.823 0.081 0.000 0.900 179 V HN 1.338 nan 8.190 nan 0.000 0.494 180 G N 3.600 112.499 108.800 0.166 0.000 2.217 180 G HA2 -0.194 3.767 3.960 0.000 0.000 0.246 180 G HA3 -0.194 3.767 3.960 0.000 0.000 0.246 180 G C -0.036 175.026 174.900 0.269 0.000 0.990 180 G CA 0.068 45.291 45.100 0.205 0.000 0.627 180 G HN 0.690 nan 8.290 nan 0.000 0.522 181 D N 1.312 121.857 120.400 0.241 0.000 2.399 181 D HA 0.430 5.070 4.640 0.000 0.000 0.241 181 D C 0.725 176.931 176.300 -0.157 0.000 1.133 181 D CA 0.404 54.499 54.000 0.158 0.000 0.890 181 D CB 0.608 41.550 40.800 0.237 0.000 1.201 181 D HN 0.348 nan 8.370 nan 0.000 0.432 182 K N 0.944 120.881 120.400 -0.770 0.000 2.227 182 K HA 0.447 4.767 4.320 0.000 0.000 0.280 182 K C -0.244 176.065 176.600 -0.485 0.000 1.041 182 K CA -0.736 55.155 56.287 -0.661 0.000 0.905 182 K CB 1.348 33.289 32.500 -0.931 0.000 1.068 182 K HN 0.267 nan 8.250 nan 0.000 0.470 183 V N 0.235 120.028 119.914 -0.202 0.000 3.141 183 V HA 0.608 4.728 4.120 0.000 0.000 0.312 183 V C -0.527 175.611 176.094 0.074 0.000 1.157 183 V CA -1.157 61.167 62.300 0.040 0.000 1.041 183 V CB 1.616 33.516 31.823 0.129 0.000 1.071 183 V HN 0.604 nan 8.190 nan 0.000 0.441 184 I N 1.989 122.672 120.570 0.188 0.000 2.354 184 I HA 0.434 4.604 4.170 0.000 0.000 0.292 184 I C -0.748 175.490 176.117 0.202 0.000 0.989 184 I CA -0.491 60.941 61.300 0.221 0.000 1.188 184 I CB 1.664 39.798 38.000 0.223 0.000 1.342 184 I HN 0.451 nan 8.210 nan 0.000 0.457 185 L N 6.718 128.059 121.223 0.196 0.000 2.262 185 L HA 0.397 4.737 4.340 0.000 0.000 0.288 185 L C -0.200 176.728 176.870 0.096 0.000 1.035 185 L CA -0.324 54.547 54.840 0.052 0.000 0.820 185 L CB 0.648 42.582 42.059 -0.208 0.000 1.204 185 L HN 0.533 nan 8.230 nan 0.000 0.424 186 N N 5.557 124.344 118.700 0.144 0.000 2.518 186 N HA 0.322 5.062 4.740 0.000 0.000 0.254 186 N C -2.618 172.970 175.510 0.130 0.000 0.979 186 N CA -1.706 51.449 53.050 0.174 0.000 0.930 186 N CB 2.051 40.696 38.487 0.264 0.000 1.152 186 N HN 0.200 nan 8.380 nan 0.000 0.505 187 P HA -0.042 nan 4.420 nan 0.000 0.263 187 P C 1.234 178.513 177.300 -0.036 0.000 1.195 187 P CA -0.114 62.971 63.100 -0.026 0.000 0.762 187 P CB 1.211 32.890 31.700 -0.035 0.000 0.799 188 V N 3.686 123.490 119.914 -0.183 0.000 2.252 188 V HA -0.264 3.856 4.120 0.000 0.000 0.249 188 V C 2.506 178.601 176.094 0.001 0.000 1.056 188 V CA 2.196 64.354 62.300 -0.237 0.000 1.022 188 V CB -1.109 30.533 31.823 -0.302 0.000 0.641 188 V HN 0.688 nan 8.190 nan 0.000 0.445 189 N N -0.125 118.566 118.700 -0.016 0.000 2.173 189 N HA -0.104 4.636 4.740 0.000 0.000 0.184 189 N C 1.941 177.444 175.510 -0.013 0.000 1.025 189 N CA 1.379 54.416 53.050 -0.021 0.000 0.852 189 N CB 0.005 38.427 38.487 -0.108 0.000 0.998 189 N HN 0.424 nan 8.380 nan 0.000 0.427 190 A N 0.253 123.056 122.820 -0.029 0.000 1.908 190 A HA 0.011 4.331 4.320 0.000 0.000 0.218 190 A C 1.743 179.339 177.584 0.020 0.000 1.181 190 A CA 2.338 54.366 52.037 -0.015 0.000 0.627 190 A CB -1.041 17.945 19.000 -0.023 0.000 0.818 190 A HN 0.578 nan 8.150 nan 0.000 0.445 191 G N -3.153 105.678 108.800 0.053 0.000 2.199 191 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 191 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 191 G C 0.026 174.972 174.900 0.077 0.000 0.982 191 G CA 0.532 45.681 45.100 0.082 0.000 0.632 191 G HN 0.628 nan 8.290 nan 0.000 0.529 192 Q N 0.567 120.404 119.800 0.061 0.000 2.356 192 Q HA 0.462 4.803 4.340 0.000 0.000 0.270 192 Q C -2.557 173.490 176.000 0.078 0.000 1.058 192 Q CA -1.912 53.926 55.803 0.059 0.000 0.802 192 Q CB 2.917 31.674 28.738 0.032 0.000 1.303 192 Q HN 0.289 nan 8.270 nan 0.000 0.444 193 P HA 0.014 nan 4.420 nan 0.000 0.269 193 P C -0.109 177.294 177.300 0.172 0.000 1.217 193 P CA -0.081 63.103 63.100 0.140 0.000 0.783 193 P CB 0.849 32.646 31.700 0.162 0.000 0.898 194 L N 2.254 123.598 121.223 0.203 0.000 2.455 194 L HA 0.073 4.413 4.340 0.000 0.000 0.272 194 L C 1.002 178.168 176.870 0.494 0.000 1.174 194 L CA 0.315 55.301 54.840 0.243 0.000 0.869 194 L CB -0.500 41.566 42.059 0.012 0.000 1.130 194 L HN 0.568 nan 8.230 nan 0.000 0.474 195 H N 3.211 122.443 119.070 0.269 0.000 2.529 195 H HA 0.549 5.105 4.556 0.000 0.000 0.348 195 H C -0.652 174.784 175.328 0.180 0.000 1.079 195 H CA -0.804 55.357 56.048 0.188 0.000 1.198 195 H CB 1.732 31.551 29.762 0.096 0.000 1.521 195 H HN 0.582 nan 8.280 nan 0.000 0.514 196 A N 4.630 127.268 122.820 -0.304 0.000 2.478 196 A HA 0.442 4.762 4.320 0.000 0.000 0.327 196 A C 0.262 177.424 177.584 -0.704 0.000 1.431 196 A CA -0.060 51.748 52.037 -0.382 0.000 1.014 196 A CB -0.759 17.979 19.000 -0.437 0.000 1.143 196 A HN 0.820 nan 8.150 nan 0.000 0.532 197 S N 1.488 116.776 115.700 -0.685 0.000 2.655 197 S HA 0.232 4.702 4.470 0.000 0.000 0.265 197 S C 0.473 175.022 174.600 -0.085 0.000 1.240 197 S CA -0.185 57.777 58.200 -0.396 0.000 0.986 197 S CB 0.699 63.918 63.200 0.030 0.000 0.985 197 S HN 0.585 nan 8.310 nan 0.000 0.562 198 N N -0.610 118.104 118.700 0.023 0.000 2.321 198 N HA 0.210 4.950 4.740 0.000 0.000 0.242 198 N C -1.617 173.835 175.510 -0.098 0.000 1.141 198 N CA -0.427 52.590 53.050 -0.056 0.000 0.864 198 N CB -0.322 38.108 38.487 -0.097 0.000 1.100 198 N HN 0.614 nan 8.380 nan 0.000 0.510 199 Y N 0.942 121.226 120.300 -0.026 0.000 2.504 199 Y HA 0.175 4.725 4.550 0.000 0.000 0.351 199 Y C 0.508 176.400 175.900 -0.012 0.000 0.988 199 Y CA -0.780 57.314 58.100 -0.009 0.000 1.239 199 Y CB 0.428 38.889 38.460 0.002 0.000 1.128 199 Y HN 0.136 nan 8.280 nan 0.000 0.525 200 E N 2.895 123.137 120.200 0.070 0.000 2.344 200 E HA 0.194 4.544 4.350 0.000 0.000 0.270 200 E C -1.384 175.255 176.600 0.065 0.000 1.021 200 E CA -0.382 56.046 56.400 0.048 0.000 0.887 200 E CB 0.487 30.194 29.700 0.013 0.000 0.997 200 E HN 0.463 nan 8.360 nan 0.000 0.429 201 L N 4.313 125.566 121.223 0.050 0.000 2.367 201 L HA 0.127 4.467 4.340 0.000 0.000 0.275 201 L C 1.241 178.130 176.870 0.032 0.000 1.129 201 L CA 0.622 55.487 54.840 0.042 0.000 0.839 201 L CB 1.339 43.416 42.059 0.031 0.000 1.133 201 L HN 0.674 nan 8.230 nan 0.000 0.453 202 S N 0.733 116.451 115.700 0.030 0.000 2.423 202 S HA -0.119 4.351 4.470 0.000 0.000 0.231 202 S C 1.068 175.679 174.600 0.018 0.000 1.014 202 S CA 1.304 59.518 58.200 0.023 0.000 0.965 202 S CB -0.203 63.010 63.200 0.023 0.000 0.785 202 S HN 0.867 nan 8.310 nan 0.000 0.495 203 D N -0.055 120.355 120.400 0.017 0.000 2.369 203 D HA 0.086 4.726 4.640 0.000 0.000 0.211 203 D C -0.474 175.835 176.300 0.014 0.000 1.077 203 D CA -0.036 53.972 54.000 0.013 0.000 0.842 203 D CB -0.358 40.448 40.800 0.010 0.000 0.947 203 D HN 0.195 nan 8.370 nan 0.000 0.509 204 N N 0.487 119.197 118.700 0.017 0.000 2.710 204 N HA 0.409 5.149 4.740 0.000 0.000 0.244 204 N C -1.082 174.441 175.510 0.022 0.000 1.321 204 N CA -0.389 52.672 53.050 0.020 0.000 0.758 204 N CB 1.760 40.259 38.487 0.020 0.000 1.284 204 N HN 0.194 nan 8.380 nan 0.000 0.530 205 A N 0.500 123.333 122.820 0.021 0.000 2.567 205 A HA 0.446 4.766 4.320 0.000 0.000 0.240 205 A C 1.617 179.216 177.584 0.024 0.000 1.053 205 A CA 1.190 53.239 52.037 0.020 0.000 0.755 205 A CB -0.384 18.626 19.000 0.018 0.000 0.978 205 A HN 1.009 nan 8.150 nan 0.000 0.507 206 G N 0.687 109.500 108.800 0.022 0.000 2.217 206 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 206 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 206 G C 0.351 175.269 174.900 0.029 0.000 0.990 206 G CA 0.221 45.336 45.100 0.026 0.000 0.627 206 G HN 1.242 nan 8.290 nan 0.000 0.522 207 C N 2.570 121.888 119.300 0.031 0.000 2.369 207 C HA 0.740 5.200 4.460 0.000 0.000 0.358 207 C C 0.276 175.284 174.990 0.031 0.000 1.274 207 C CA -1.021 58.017 59.018 0.034 0.000 1.935 207 C CB 1.195 28.956 27.740 0.035 0.000 2.431 207 C HN 0.355 nan 8.230 nan 0.000 0.545 208 K N 2.107 122.524 120.400 0.027 0.000 2.207 208 K HA 0.364 4.684 4.320 0.000 0.000 0.255 208 K C -0.150 176.469 176.600 0.031 0.000 0.941 208 K CA -0.374 55.929 56.287 0.028 0.000 0.825 208 K CB 1.416 33.914 32.500 -0.003 0.000 1.119 208 K HN 0.798 nan 8.250 nan 0.000 0.430 209 E N 1.782 122.013 120.200 0.052 0.000 2.384 209 E HA 0.079 4.429 4.350 0.000 0.000 0.266 209 E C -0.867 175.735 176.600 0.004 0.000 1.012 209 E CA -0.249 56.169 56.400 0.030 0.000 0.901 209 E CB 0.755 30.472 29.700 0.029 0.000 0.967 209 E HN 0.126 nan 8.360 nan 0.000 0.435 210 V N 5.571 125.494 119.914 0.014 0.000 2.394 210 V HA 0.281 4.401 4.120 0.000 0.000 0.282 210 V C -0.139 175.972 176.094 0.027 0.000 1.031 210 V CA -0.409 61.913 62.300 0.037 0.000 0.881 210 V CB 1.158 33.025 31.823 0.074 0.000 0.982 210 V HN 0.862 nan 8.190 nan 0.000 0.451 211 N N 2.789 121.526 118.700 0.062 0.000 3.387 211 N HA 0.541 5.281 4.740 0.000 0.000 0.322 211 N C -1.008 174.570 175.510 0.114 0.000 1.588 211 N CA -0.764 52.322 53.050 0.060 0.000 0.778 211 N CB 1.847 40.356 38.487 0.036 0.000 1.883 211 N HN 0.395 nan 8.380 nan 0.000 0.628 212 S N -0.509 115.235 115.700 0.074 0.000 2.552 212 S HA 0.782 5.252 4.470 0.000 0.000 0.314 212 S C -1.364 173.267 174.600 0.051 0.000 1.099 212 S CA -0.518 57.726 58.200 0.073 0.000 1.070 212 S CB -0.123 63.091 63.200 0.024 0.000 0.998 212 S HN 0.736 nan 8.310 nan 0.000 0.474 213 V N 4.341 124.283 119.914 0.046 0.000 3.234 213 V HA 0.426 4.546 4.120 0.000 0.000 0.280 213 V C -1.055 175.004 176.094 -0.058 0.000 1.580 213 V CA -1.034 61.254 62.300 -0.020 0.000 1.032 213 V CB 2.029 33.820 31.823 -0.053 0.000 1.203 213 V HN 1.001 nan 8.190 nan 0.000 0.459 214 N N 2.823 121.490 118.700 -0.055 0.000 2.374 214 N HA 0.359 5.099 4.740 0.000 0.000 0.269 214 N C -0.439 175.003 175.510 -0.113 0.000 1.310 214 N CA 1.059 54.080 53.050 -0.049 0.000 0.877 214 N CB -0.028 38.440 38.487 -0.032 0.000 1.096 214 N HN 1.110 nan 8.380 nan 0.000 0.484 215 C N 1.560 120.815 119.300 -0.075 0.000 3.293 215 C HA 0.519 4.979 4.460 0.000 0.000 0.362 215 C C 0.131 175.129 174.990 0.013 0.000 1.539 215 C CA -1.090 57.868 59.018 -0.100 0.000 1.201 215 C CB 0.905 28.496 27.740 -0.247 0.000 1.770 215 C HN 0.759 nan 8.230 nan 0.000 0.440 216 N N -0.181 118.543 118.700 0.040 0.000 2.282 216 N HA 0.145 4.885 4.740 0.000 0.000 0.240 216 N C -0.491 175.070 175.510 0.085 0.000 1.182 216 N CA -0.103 53.009 53.050 0.104 0.000 0.874 216 N CB 0.655 39.206 38.487 0.107 0.000 1.126 216 N HN 0.693 nan 8.380 nan 0.000 0.516 217 T N 1.386 115.947 114.554 0.012 0.000 2.902 217 T HA 0.084 4.434 4.350 0.000 0.000 0.301 217 T C 0.635 175.098 174.700 -0.395 0.000 1.012 217 T CA 0.115 62.091 62.100 -0.206 0.000 1.151 217 T CB 0.857 69.608 68.868 -0.196 0.000 0.946 217 T HN 0.159 nan 8.240 nan 0.000 0.542 218 S N 2.088 117.348 115.700 -0.734 0.000 2.578 218 S HA 0.716 5.186 4.470 0.000 0.000 0.301 218 S C -1.530 172.539 174.600 -0.886 0.000 1.091 218 S CA -1.113 56.514 58.200 -0.954 0.000 1.032 218 S CB 1.132 63.260 63.200 -1.785 0.000 1.064 218 S HN 0.734 nan 8.310 nan 0.000 0.508 219 W N 1.032 122.110 121.300 -0.369 0.000 2.554 219 W HA 0.485 5.145 4.660 0.000 0.000 0.324 219 W C -0.106 176.314 176.519 -0.166 0.000 1.018 219 W CA -0.707 56.508 57.345 -0.216 0.000 1.243 219 W CB 1.568 30.935 29.460 -0.155 0.000 1.345 219 W HN 0.665 nan 8.180 nan 0.000 0.441 220 K N 4.414 124.880 120.400 0.110 0.000 2.285 220 K HA 0.444 4.764 4.320 0.000 0.000 0.286 220 K C -0.486 176.243 176.600 0.215 0.000 1.072 220 K CA -0.304 56.057 56.287 0.124 0.000 0.913 220 K CB 0.437 33.035 32.500 0.162 0.000 1.067 220 K HN 0.539 nan 8.250 nan 0.000 0.479 221 I N 4.638 125.306 120.570 0.164 0.000 2.325 221 I HA 0.173 4.343 4.170 0.000 0.000 0.291 221 I C -0.069 176.165 176.117 0.194 0.000 1.019 221 I CA -0.587 60.818 61.300 0.175 0.000 1.302 221 I CB 0.908 38.970 38.000 0.103 0.000 1.401 221 I HN 0.549 nan 8.210 nan 0.000 0.485 222 N N 5.646 124.495 118.700 0.248 0.000 2.240 222 N HA 0.483 5.223 4.740 0.000 0.000 0.302 222 N C -0.703 174.957 175.510 0.250 0.000 1.106 222 N CA -0.700 52.495 53.050 0.242 0.000 0.778 222 N CB 2.481 41.139 38.487 0.284 0.000 1.431 222 N HN 0.204 nan 8.380 nan 0.000 0.479 223 L N 0.773 122.123 121.223 0.211 0.000 2.482 223 L HA 0.415 4.755 4.340 0.000 0.000 0.242 223 L C 0.428 177.484 176.870 0.310 0.000 1.210 223 L CA 0.044 55.019 54.840 0.225 0.000 0.819 223 L CB -0.128 42.031 42.059 0.167 0.000 1.203 223 L HN 0.459 nan 8.230 nan 0.000 0.495 224 F N 0.000 120.024 119.950 0.124 0.000 2.286 224 F HA 0.000 4.527 4.527 0.000 0.000 0.279 224 F CA 0.000 58.080 58.000 0.133 0.000 1.383 224 F CB 0.000 39.070 39.000 0.116 0.000 1.145 224 F HN 0.000 nan 8.300 nan 0.000 0.574