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 3ew7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIGIIGATGR AGSRILEEAK NRGHEVTAIV RNAGKITQTH KDINILQKDI DATA SEQUENCE FDLTLSDLSD QNVVVDAYGI SPDEAEKHVT SLDHLISVLN GTVSPRLLVV DATA SEQUENCE GGAAXXXXXX XXXXXXXXXX XXXAPYYPTA RAQAKQLEHL KSHQAEFSWT DATA SEQUENCE YISPSAXFEP GXXXXXXXXX XXXXXXXXXX XXFISXEDYA IAVLDEIERP DATA SEQUENCE NHLNEHFTVA G 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.312 56.287 0.042 0.000 0.838 2 K CB 0.000 32.519 32.500 0.032 0.000 1.064 3 I N 2.157 122.728 120.570 0.001 0.000 2.410 3 I HA 0.415 4.586 4.170 0.001 0.000 0.286 3 I C 0.388 176.502 176.117 -0.004 0.000 1.009 3 I CA -0.816 60.467 61.300 -0.028 0.000 1.111 3 I CB 2.078 40.027 38.000 -0.085 0.000 1.262 3 I HN 0.626 nan 8.210 nan 0.000 0.443 4 G N 6.784 115.585 108.800 0.001 0.000 2.343 4 G HA2 0.716 4.677 3.960 0.001 0.000 0.319 4 G HA3 0.716 4.677 3.960 0.001 0.000 0.319 4 G C -0.838 174.068 174.900 0.010 0.000 1.126 4 G CA -0.340 44.767 45.100 0.011 0.000 0.889 4 G HN 0.452 nan 8.290 nan 0.000 0.457 5 I N 2.618 123.197 120.570 0.015 0.000 2.382 5 I HA 0.281 4.452 4.170 0.001 0.000 0.285 5 I C 0.008 176.145 176.117 0.033 0.000 1.007 5 I CA -0.376 60.935 61.300 0.018 0.000 1.142 5 I CB 1.783 39.790 38.000 0.012 0.000 1.289 5 I HN 0.299 nan 8.210 nan 0.000 0.453 6 I N 6.193 126.790 120.570 0.045 0.000 2.396 6 I HA 0.384 4.555 4.170 0.001 0.000 0.289 6 I C 1.157 177.329 176.117 0.092 0.000 1.056 6 I CA 0.141 61.484 61.300 0.070 0.000 1.365 6 I CB 0.716 38.761 38.000 0.075 0.000 1.407 6 I HN 0.911 nan 8.210 nan 0.000 0.509 7 G N 4.542 113.393 108.800 0.086 0.000 2.142 7 G HA2 -0.218 3.742 3.960 0.001 0.000 0.225 7 G HA3 -0.218 3.742 3.960 0.001 0.000 0.225 7 G C 0.743 175.668 174.900 0.043 0.000 1.015 7 G CA -0.015 45.125 45.100 0.067 0.000 0.716 7 G HN 0.892 nan 8.290 nan 0.000 0.508 8 A N -0.748 122.094 122.820 0.036 0.000 2.263 8 A HA 0.453 4.774 4.320 0.001 0.000 0.205 8 A C 1.968 179.564 177.584 0.020 0.000 1.226 8 A CA 2.235 54.287 52.037 0.025 0.000 0.810 8 A CB -0.258 18.756 19.000 0.023 0.000 0.784 8 A HN 0.660 nan 8.150 nan 0.000 0.486 9 T N -1.253 113.312 114.554 0.019 0.000 2.999 9 T HA 0.268 4.618 4.350 0.001 0.000 0.247 9 T C 1.268 175.979 174.700 0.019 0.000 1.012 9 T CA 0.530 62.639 62.100 0.015 0.000 1.048 9 T CB 0.062 68.936 68.868 0.009 0.000 1.020 9 T HN 0.504 nan 8.240 nan 0.000 0.478 10 G N 0.827 109.642 108.800 0.025 0.000 2.684 10 G HA2 0.278 4.239 3.960 0.001 0.000 0.255 10 G HA3 0.278 4.239 3.960 0.001 0.000 0.255 10 G C 0.776 175.690 174.900 0.024 0.000 1.219 10 G CA -0.315 44.808 45.100 0.039 0.000 0.901 10 G HN 0.229 nan 8.290 nan 0.000 0.548 11 R N 0.424 120.933 120.500 0.015 0.000 2.122 11 R HA -0.195 4.146 4.340 0.001 0.000 0.236 11 R C 2.822 179.096 176.300 -0.043 0.000 1.129 11 R CA 2.840 58.924 56.100 -0.026 0.000 0.925 11 R CB -0.814 29.449 30.300 -0.063 0.000 0.850 11 R HN 0.556 nan 8.270 nan 0.000 0.431 12 A N -0.636 122.158 122.820 -0.044 0.000 1.858 12 A HA -0.020 4.300 4.320 0.001 0.000 0.216 12 A C 2.438 180.022 177.584 -0.001 0.000 1.190 12 A CA 1.705 53.723 52.037 -0.032 0.000 0.617 12 A CB -1.445 17.563 19.000 0.013 0.000 0.827 12 A HN 0.613 nan 8.150 nan 0.000 0.443 13 G N -1.302 107.509 108.800 0.018 0.000 2.443 13 G HA2 -0.107 3.854 3.960 0.001 0.000 0.219 13 G HA3 -0.107 3.854 3.960 0.001 0.000 0.219 13 G C 1.816 176.721 174.900 0.008 0.000 1.131 13 G CA 1.309 46.419 45.100 0.016 0.000 0.775 13 G HN 0.500 nan 8.290 nan 0.000 0.547 14 S N 0.135 115.839 115.700 0.007 0.000 2.368 14 S HA -0.087 4.383 4.470 0.001 0.000 0.225 14 S C 2.622 177.224 174.600 0.003 0.000 1.030 14 S CA 1.156 59.360 58.200 0.006 0.000 0.999 14 S CB -0.100 63.103 63.200 0.005 0.000 0.844 14 S HN 0.404 nan 8.310 nan 0.000 0.459 15 R N 0.846 121.345 120.500 -0.002 0.000 2.062 15 R HA 0.150 4.490 4.340 0.001 0.000 0.226 15 R C 2.277 178.574 176.300 -0.004 0.000 1.125 15 R CA 0.945 57.045 56.100 0.000 0.000 0.966 15 R CB -1.231 29.070 30.300 0.001 0.000 0.861 15 R HN 0.444 nan 8.270 nan 0.000 0.433 16 I N 1.807 122.366 120.570 -0.018 0.000 2.229 16 I HA -0.329 3.841 4.170 0.001 0.000 0.250 16 I C 2.620 178.728 176.117 -0.015 0.000 1.096 16 I CA 1.393 62.672 61.300 -0.034 0.000 1.358 16 I CB -0.339 37.630 38.000 -0.052 0.000 1.047 16 I HN 0.109 nan 8.210 nan 0.000 0.422 17 L N 0.410 121.632 121.223 -0.003 0.000 2.005 17 L HA -0.190 4.150 4.340 0.001 0.000 0.207 17 L C 2.682 179.563 176.870 0.017 0.000 1.072 17 L CA 1.601 56.446 54.840 0.008 0.000 0.744 17 L CB -0.360 41.706 42.059 0.012 0.000 0.895 17 L HN 0.110 nan 8.230 nan 0.000 0.433 18 E N 0.178 120.387 120.200 0.015 0.000 2.033 18 E HA -0.315 4.035 4.350 0.001 0.000 0.199 18 E C 2.032 178.648 176.600 0.027 0.000 1.011 18 E CA 1.717 58.129 56.400 0.020 0.000 0.815 18 E CB -0.386 29.324 29.700 0.016 0.000 0.755 18 E HN 0.500 nan 8.360 nan 0.000 0.451 19 E N 0.748 120.962 120.200 0.023 0.000 2.114 19 E HA -0.197 4.154 4.350 0.001 0.000 0.199 19 E C 1.814 178.448 176.600 0.056 0.000 1.008 19 E CA 1.704 58.122 56.400 0.031 0.000 0.810 19 E CB -0.357 29.353 29.700 0.016 0.000 0.739 19 E HN 0.231 nan 8.360 nan 0.000 0.456 20 A N 1.001 123.854 122.820 0.054 0.000 1.858 20 A HA -0.218 4.102 4.320 0.001 0.000 0.216 20 A C 2.217 179.896 177.584 0.157 0.000 1.190 20 A CA 1.973 54.074 52.037 0.106 0.000 0.617 20 A CB -0.726 18.296 19.000 0.035 0.000 0.827 20 A HN 0.277 nan 8.150 nan 0.000 0.443 21 K N -0.374 120.078 120.400 0.087 0.000 2.044 21 K HA -0.230 4.091 4.320 0.001 0.000 0.210 21 K C 1.578 178.204 176.600 0.043 0.000 1.049 21 K CA 1.822 58.147 56.287 0.064 0.000 0.927 21 K CB -0.319 32.204 32.500 0.039 0.000 0.713 21 K HN 0.436 nan 8.250 nan 0.000 0.443 22 N N 0.899 119.623 118.700 0.040 0.000 2.289 22 N HA -0.123 4.617 4.740 0.001 0.000 0.184 22 N C 1.375 176.892 175.510 0.013 0.000 1.016 22 N CA 0.967 54.030 53.050 0.022 0.000 0.872 22 N CB -0.159 38.342 38.487 0.023 0.000 0.973 22 N HN 0.203 nan 8.380 nan 0.000 0.433 23 R N -0.134 120.391 120.500 0.041 0.000 2.325 23 R HA 0.122 4.462 4.340 0.001 0.000 0.214 23 R C 0.724 176.925 176.300 -0.165 0.000 0.961 23 R CA 0.383 56.487 56.100 0.005 0.000 1.086 23 R CB -0.057 30.315 30.300 0.121 0.000 1.037 23 R HN 0.244 nan 8.270 nan 0.000 0.493 24 G N 0.102 108.824 108.800 -0.129 0.000 2.132 24 G HA2 -0.283 3.677 3.960 0.001 0.000 0.234 24 G HA3 -0.283 3.677 3.960 0.001 0.000 0.234 24 G C -0.433 174.310 174.900 -0.262 0.000 0.989 24 G CA -0.110 44.875 45.100 -0.192 0.000 0.676 24 G HN 0.474 nan 8.290 nan 0.000 0.522 25 H N 0.146 119.217 119.070 0.002 0.000 2.488 25 H HA 0.553 5.109 4.556 0.001 0.000 0.347 25 H C 0.269 175.599 175.328 0.003 0.000 1.174 25 H CA -0.378 55.672 56.048 0.002 0.000 1.307 25 H CB 0.821 30.584 29.762 0.002 0.000 1.517 25 H HN 0.310 nan 8.280 nan 0.000 0.554 26 E N 1.531 121.816 120.200 0.142 0.000 2.003 26 E HA 0.165 4.515 4.350 0.001 0.000 0.279 26 E C -0.743 175.901 176.600 0.073 0.000 1.132 26 E CA -0.359 56.088 56.400 0.078 0.000 0.888 26 E CB 0.708 30.441 29.700 0.056 0.000 1.056 26 E HN 0.178 nan 8.360 nan 0.000 0.399 27 V N 3.503 123.453 119.914 0.061 0.000 2.465 27 V HA 0.174 4.295 4.120 0.001 0.000 0.279 27 V C 0.351 176.464 176.094 0.030 0.000 1.045 27 V CA -0.269 62.057 62.300 0.043 0.000 0.938 27 V CB 1.733 33.581 31.823 0.042 0.000 0.986 27 V HN 0.600 nan 8.190 nan 0.000 0.467 28 T N 4.417 118.986 114.554 0.024 0.000 2.786 28 T HA 0.604 4.955 4.350 0.001 0.000 0.283 28 T C 0.008 174.721 174.700 0.021 0.000 0.992 28 T CA -0.237 61.876 62.100 0.022 0.000 0.954 28 T CB 1.370 70.250 68.868 0.021 0.000 0.934 28 T HN 0.879 nan 8.240 nan 0.000 0.440 29 A N 4.519 127.352 122.820 0.021 0.000 2.269 29 A HA 0.659 4.980 4.320 0.001 0.000 0.302 29 A C -0.066 177.533 177.584 0.025 0.000 1.266 29 A CA -0.503 51.548 52.037 0.022 0.000 0.894 29 A CB -0.210 18.802 19.000 0.020 0.000 1.147 29 A HN 0.883 nan 8.150 nan 0.000 0.537 30 I N 4.325 124.913 120.570 0.029 0.000 2.328 30 I HA 0.459 4.630 4.170 0.001 0.000 0.287 30 I C -0.233 175.908 176.117 0.040 0.000 1.012 30 I CA -0.503 60.817 61.300 0.033 0.000 1.195 30 I CB 1.227 39.247 38.000 0.033 0.000 1.350 30 I HN 0.539 nan 8.210 nan 0.000 0.464 31 V N 2.675 122.611 119.914 0.037 0.000 3.206 31 V HA 0.527 4.647 4.120 0.001 0.000 0.305 31 V C 0.559 176.677 176.094 0.039 0.000 1.257 31 V CA -0.942 61.382 62.300 0.039 0.000 1.057 31 V CB 2.130 33.969 31.823 0.028 0.000 1.075 31 V HN 0.650 nan 8.190 nan 0.000 0.443 32 R N 0.226 120.750 120.500 0.039 0.000 2.075 32 R HA 0.227 4.567 4.340 0.001 0.000 0.226 32 R C 0.114 176.427 176.300 0.022 0.000 1.114 32 R CA 1.143 57.265 56.100 0.037 0.000 0.972 32 R CB -0.007 30.316 30.300 0.038 0.000 0.869 32 R HN 0.792 nan 8.270 nan 0.000 0.437 33 N N -0.391 118.318 118.700 0.015 0.000 2.296 33 N HA 0.202 4.942 4.740 0.001 0.000 0.294 33 N C -0.699 174.817 175.510 0.010 0.000 1.033 33 N CA -0.119 52.937 53.050 0.009 0.000 0.839 33 N CB 2.109 40.597 38.487 0.003 0.000 1.395 33 N HN 0.038 nan 8.380 nan 0.000 0.479 34 A N 1.415 124.241 122.820 0.010 0.000 2.261 34 A HA 0.153 4.473 4.320 0.001 0.000 0.208 34 A C 1.724 179.313 177.584 0.007 0.000 1.223 34 A CA 0.753 52.796 52.037 0.010 0.000 0.833 34 A CB -0.661 18.345 19.000 0.010 0.000 0.830 34 A HN 0.774 nan 8.150 nan 0.000 0.483 35 G N 0.344 109.147 108.800 0.005 0.000 2.639 35 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 35 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 35 G C 1.796 176.698 174.900 0.004 0.000 1.267 35 G CA 2.309 47.411 45.100 0.003 0.000 0.801 35 G HN 0.729 nan 8.290 nan 0.000 0.592 36 K N 0.253 120.655 120.400 0.003 0.000 1.978 36 K HA 0.006 4.327 4.320 0.001 0.000 0.214 36 K C 2.512 179.116 176.600 0.007 0.000 1.049 36 K CA 1.775 58.065 56.287 0.005 0.000 0.939 36 K CB -1.052 31.451 32.500 0.005 0.000 0.721 36 K HN 0.367 nan 8.250 nan 0.000 0.441 37 I N 1.253 121.828 120.570 0.008 0.000 2.151 37 I HA -0.288 3.882 4.170 0.001 0.000 0.243 37 I C 2.456 178.579 176.117 0.010 0.000 1.080 37 I CA 2.543 63.849 61.300 0.010 0.000 1.339 37 I CB -0.363 37.645 38.000 0.012 0.000 1.039 37 I HN 0.494 nan 8.210 nan 0.000 0.409 38 T N 0.479 115.038 114.554 0.009 0.000 2.665 38 T HA -0.346 4.004 4.350 0.001 0.000 0.268 38 T C 2.092 176.796 174.700 0.008 0.000 1.035 38 T CA 2.457 64.562 62.100 0.008 0.000 1.151 38 T CB -0.935 67.937 68.868 0.008 0.000 0.862 38 T HN 0.664 nan 8.240 nan 0.000 0.438 39 Q N 1.031 120.835 119.800 0.007 0.000 2.096 39 Q HA -0.266 4.075 4.340 0.001 0.000 0.208 39 Q C 2.439 178.444 176.000 0.007 0.000 0.993 39 Q CA 2.740 58.547 55.803 0.006 0.000 0.862 39 Q CB -1.896 26.846 28.738 0.006 0.000 0.915 39 Q HN 0.876 nan 8.270 nan 0.000 0.416 40 T N -4.309 110.250 114.554 0.008 0.000 2.983 40 T HA 0.278 4.628 4.350 0.001 0.000 0.250 40 T C 1.302 176.008 174.700 0.009 0.000 1.037 40 T CA 0.958 63.064 62.100 0.009 0.000 1.142 40 T CB -0.554 68.320 68.868 0.009 0.000 0.876 40 T HN 1.037 nan 8.240 nan 0.000 0.455 41 H N 0.336 119.412 119.070 0.010 0.000 2.882 41 H HA 0.778 5.334 4.556 0.001 0.000 0.258 41 H C 1.224 176.558 175.328 0.011 0.000 1.579 41 H CA -0.207 55.848 56.048 0.011 0.000 1.340 41 H CB -0.625 29.144 29.762 0.013 0.000 1.645 41 H HN 0.654 nan 8.280 nan 0.000 0.541 42 K N 0.088 120.494 120.400 0.010 0.000 2.387 42 K HA 0.345 4.665 4.320 0.001 0.000 0.198 42 K C 1.196 177.801 176.600 0.009 0.000 1.022 42 K CA 1.087 57.379 56.287 0.009 0.000 1.128 42 K CB -0.747 31.757 32.500 0.008 0.000 0.853 42 K HN 0.848 nan 8.250 nan 0.000 0.523 43 D N -0.224 120.182 120.400 0.010 0.000 2.480 43 D HA 0.256 4.896 4.640 0.001 0.000 0.243 43 D C 0.689 176.997 176.300 0.013 0.000 1.120 43 D CA 0.383 54.390 54.000 0.011 0.000 0.835 43 D CB 0.047 40.853 40.800 0.010 0.000 1.204 43 D HN 0.428 nan 8.370 nan 0.000 0.513 44 I N -0.066 120.513 120.570 0.015 0.000 2.499 44 I HA 0.409 4.580 4.170 0.001 0.000 0.296 44 I C -0.549 175.579 176.117 0.017 0.000 0.992 44 I CA -0.405 60.906 61.300 0.018 0.000 1.297 44 I CB 1.233 39.245 38.000 0.020 0.000 1.410 44 I HN -0.067 nan 8.210 nan 0.000 0.507 45 N N 5.684 124.396 118.700 0.019 0.000 2.454 45 N HA 0.282 5.022 4.740 0.001 0.000 0.254 45 N C -0.975 174.545 175.510 0.018 0.000 1.228 45 N CA 0.176 53.237 53.050 0.018 0.000 0.900 45 N CB 0.444 38.943 38.487 0.019 0.000 1.089 45 N HN 0.605 nan 8.380 nan 0.000 0.449 46 I N 2.841 123.421 120.570 0.017 0.000 2.499 46 I HA 0.236 4.407 4.170 0.001 0.000 0.288 46 I C -0.854 175.273 176.117 0.018 0.000 1.048 46 I CA -0.893 60.417 61.300 0.017 0.000 1.062 46 I CB 2.044 40.053 38.000 0.016 0.000 1.238 46 I HN 0.288 nan 8.210 nan 0.000 0.426 47 L N 6.754 127.989 121.223 0.020 0.000 2.318 47 L HA 0.383 4.724 4.340 0.001 0.000 0.277 47 L C -0.268 176.615 176.870 0.023 0.000 1.008 47 L CA -0.038 54.814 54.840 0.021 0.000 0.846 47 L CB 1.424 43.496 42.059 0.022 0.000 1.220 47 L HN 0.583 nan 8.230 nan 0.000 0.423 48 Q N 5.328 125.141 119.800 0.021 0.000 2.369 48 Q HA 0.366 4.706 4.340 0.001 0.000 0.247 48 Q C -1.112 174.903 176.000 0.026 0.000 1.083 48 Q CA 0.057 55.873 55.803 0.022 0.000 0.905 48 Q CB 0.327 29.076 28.738 0.018 0.000 1.305 48 Q HN 0.604 nan 8.270 nan 0.000 0.465 49 K N 2.847 123.266 120.400 0.032 0.000 2.557 49 K HA 0.152 4.472 4.320 0.001 0.000 0.257 49 K C -1.770 174.857 176.600 0.046 0.000 0.933 49 K CA -0.766 55.542 56.287 0.035 0.000 0.820 49 K CB 1.546 34.066 32.500 0.033 0.000 1.330 49 K HN 0.617 nan 8.250 nan 0.000 0.432 50 D N 2.230 122.663 120.400 0.056 0.000 2.362 50 D HA 0.049 4.689 4.640 0.001 0.000 0.242 50 D C 1.186 177.510 176.300 0.041 0.000 1.132 50 D CA -0.023 54.027 54.000 0.082 0.000 0.907 50 D CB 0.850 41.725 40.800 0.124 0.000 1.195 50 D HN 0.565 nan 8.370 nan 0.000 0.429 51 I N 2.150 122.711 120.570 -0.014 0.000 2.194 51 I HA -0.283 3.887 4.170 0.001 0.000 0.246 51 I C 1.385 177.358 176.117 -0.240 0.000 1.093 51 I CA 1.284 62.476 61.300 -0.179 0.000 1.355 51 I CB -0.073 37.657 38.000 -0.449 0.000 1.046 51 I HN 0.459 nan 8.210 nan 0.000 0.413 52 F N 1.087 120.928 119.950 -0.181 0.000 2.333 52 F HA -0.217 4.310 4.527 0.000 0.000 0.300 52 F C 1.960 177.466 175.800 -0.490 0.000 1.083 52 F CA 1.284 59.037 58.000 -0.412 0.000 1.395 52 F CB -0.421 38.405 39.000 -0.290 0.000 1.056 52 F HN 0.213 nan 8.300 nan 0.000 0.529 53 D N -0.303 120.076 120.400 -0.035 0.000 2.339 53 D HA 0.059 4.699 4.640 0.001 0.000 0.217 53 D C 0.476 176.824 176.300 0.079 0.000 1.050 53 D CA 0.180 54.182 54.000 0.003 0.000 0.856 53 D CB 0.142 40.958 40.800 0.026 0.000 0.922 53 D HN 0.039 nan 8.370 nan 0.000 0.518 54 L N 2.017 123.321 121.223 0.135 0.000 2.513 54 L HA 0.099 4.440 4.340 0.001 0.000 0.272 54 L C 1.092 178.072 176.870 0.184 0.000 1.187 54 L CA 0.253 55.180 54.840 0.146 0.000 0.895 54 L CB 0.385 42.504 42.059 0.099 0.000 1.147 54 L HN -0.035 nan 8.230 nan 0.000 0.483 55 T N 0.388 114.991 114.554 0.082 0.000 2.918 55 T HA 0.360 4.710 4.350 0.001 0.000 0.286 55 T C 1.078 175.780 174.700 0.003 0.000 1.026 55 T CA -0.859 61.267 62.100 0.043 0.000 1.031 55 T CB 1.164 70.055 68.868 0.039 0.000 1.046 55 T HN 0.402 nan 8.240 nan 0.000 0.479 56 L N 2.319 123.527 121.223 -0.025 0.000 2.064 56 L HA -0.129 4.212 4.340 0.001 0.000 0.216 56 L C 2.699 179.566 176.870 -0.005 0.000 1.077 56 L CA 2.640 57.464 54.840 -0.027 0.000 0.766 56 L CB -1.181 40.859 42.059 -0.032 0.000 0.890 56 L HN 0.972 nan 8.230 nan 0.000 0.435 57 S N -0.030 115.672 115.700 0.003 0.000 2.369 57 S HA -0.271 4.199 4.470 0.001 0.000 0.225 57 S C 1.540 176.147 174.600 0.012 0.000 1.043 57 S CA 1.912 60.117 58.200 0.009 0.000 1.074 57 S CB -0.725 62.482 63.200 0.011 0.000 0.962 57 S HN 0.814 nan 8.310 nan 0.000 0.433 58 D N 0.244 120.653 120.400 0.015 0.000 2.363 58 D HA 0.050 4.691 4.640 0.001 0.000 0.226 58 D C 1.468 177.778 176.300 0.016 0.000 1.020 58 D CA 0.188 54.199 54.000 0.017 0.000 0.892 58 D CB -0.187 40.625 40.800 0.021 0.000 0.900 58 D HN 0.334 nan 8.370 nan 0.000 0.531 59 L N 0.588 121.818 121.223 0.012 0.000 2.253 59 L HA 0.095 4.435 4.340 0.001 0.000 0.205 59 L C 1.916 178.797 176.870 0.018 0.000 1.078 59 L CA 0.903 55.751 54.840 0.013 0.000 0.805 59 L CB -0.523 41.538 42.059 0.003 0.000 0.963 59 L HN 0.081 nan 8.230 nan 0.000 0.459 60 S N -1.858 113.852 115.700 0.016 0.000 2.595 60 S HA -0.090 4.380 4.470 0.001 0.000 0.235 60 S C 1.293 175.905 174.600 0.019 0.000 0.974 60 S CA 0.656 58.868 58.200 0.020 0.000 0.942 60 S CB -0.458 62.752 63.200 0.017 0.000 0.766 60 S HN 0.317 nan 8.310 nan 0.000 0.536 61 D N 1.397 121.807 120.400 0.018 0.000 2.277 61 D HA 0.066 4.707 4.640 0.001 0.000 0.208 61 D C 0.684 176.996 176.300 0.019 0.000 0.962 61 D CA 0.775 54.786 54.000 0.018 0.000 0.865 61 D CB 0.140 40.951 40.800 0.018 0.000 0.939 61 D HN 0.432 nan 8.370 nan 0.000 0.510 62 Q N -0.402 119.410 119.800 0.020 0.000 2.257 62 Q HA 0.320 4.660 4.340 0.001 0.000 0.262 62 Q C 0.220 176.231 176.000 0.019 0.000 0.997 62 Q CA -0.276 55.539 55.803 0.019 0.000 0.873 62 Q CB 1.184 29.933 28.738 0.017 0.000 1.312 62 Q HN 0.038 nan 8.270 nan 0.000 0.450 63 N N -0.718 117.990 118.700 0.013 0.000 2.376 63 N HA 0.062 4.802 4.740 0.001 0.000 0.177 63 N C -0.292 175.220 175.510 0.004 0.000 1.024 63 N CA 0.396 53.452 53.050 0.010 0.000 0.893 63 N CB 0.731 39.222 38.487 0.007 0.000 0.980 63 N HN 0.149 nan 8.380 nan 0.000 0.439 64 V N 0.739 120.650 119.914 -0.004 0.000 2.851 64 V HA 0.340 4.460 4.120 0.001 0.000 0.307 64 V C -1.090 175.007 176.094 0.004 0.000 1.129 64 V CA -0.851 61.447 62.300 -0.005 0.000 0.932 64 V CB 2.580 34.380 31.823 -0.039 0.000 1.024 64 V HN -0.311 nan 8.190 nan 0.000 0.426 65 V N 4.860 124.788 119.914 0.024 0.000 2.376 65 V HA 0.397 4.517 4.120 0.001 0.000 0.287 65 V C -0.191 175.920 176.094 0.028 0.000 1.015 65 V CA -0.644 61.673 62.300 0.027 0.000 0.834 65 V CB 1.839 33.687 31.823 0.042 0.000 1.001 65 V HN 0.602 nan 8.190 nan 0.000 0.428 66 V N 3.950 123.871 119.914 0.012 0.000 2.408 66 V HA 0.215 4.335 4.120 0.001 0.000 0.267 66 V C 0.227 176.335 176.094 0.023 0.000 1.047 66 V CA -0.213 62.090 62.300 0.005 0.000 0.937 66 V CB 1.437 33.250 31.823 -0.018 0.000 0.999 66 V HN 0.892 nan 8.190 nan 0.000 0.472 67 D N 5.303 125.721 120.400 0.030 0.000 2.468 67 D HA 0.394 5.034 4.640 0.001 0.000 0.218 67 D C 0.323 176.669 176.300 0.077 0.000 1.155 67 D CA -0.229 53.804 54.000 0.055 0.000 0.924 67 D CB 1.053 41.884 40.800 0.052 0.000 1.029 67 D HN 0.608 nan 8.370 nan 0.000 0.515 68 A N 4.656 127.539 122.820 0.104 0.000 3.257 68 A HA 0.184 4.504 4.320 0.001 0.000 0.308 68 A C -0.554 177.150 177.584 0.199 0.000 1.175 68 A CA -0.707 51.404 52.037 0.124 0.000 1.018 68 A CB -0.483 18.560 19.000 0.072 0.000 1.088 68 A HN 0.554 nan 8.150 nan 0.000 0.567 69 Y N 0.647 121.014 120.300 0.112 0.000 2.304 69 Y HA 0.424 4.975 4.550 0.001 0.000 0.327 69 Y C 0.928 176.963 175.900 0.226 0.000 1.209 69 Y CA 0.628 58.787 58.100 0.098 0.000 1.299 69 Y CB 1.015 39.491 38.460 0.028 0.000 1.249 69 Y HN 0.905 nan 8.280 nan 0.000 0.519 70 G N 5.929 114.433 108.800 -0.493 0.000 2.857 70 G HA2 -0.150 3.811 3.960 0.001 0.000 0.166 70 G HA3 -0.150 3.811 3.960 0.001 0.000 0.166 70 G C -0.157 174.712 174.900 -0.052 0.000 1.060 70 G CA -0.020 44.936 45.100 -0.240 0.000 0.976 70 G HN 0.721 nan 8.290 nan 0.000 0.549 71 I N 0.245 120.691 120.570 -0.206 0.000 3.783 71 I HA 0.227 4.397 4.170 0.001 0.000 0.310 71 I C 1.384 177.367 176.117 -0.224 0.000 1.274 71 I CA 1.028 62.285 61.300 -0.071 0.000 1.294 71 I CB 0.341 38.285 38.000 -0.093 0.000 1.051 71 I HN 0.530 nan 8.210 nan 0.000 0.435 72 S N -1.229 114.149 115.700 -0.537 0.000 2.671 72 S HA 0.468 4.938 4.470 0.001 0.000 0.277 72 S C -2.379 171.633 174.600 -0.978 0.000 1.165 72 S CA -1.152 56.470 58.200 -0.963 0.000 0.822 72 S CB 1.595 64.505 63.200 -0.482 0.000 1.150 72 S HN -0.317 nan 8.310 nan 0.000 0.479 73 P HA -0.140 nan 4.420 nan 0.000 0.216 73 P C 1.184 178.378 177.300 -0.176 0.000 1.153 73 P CA 1.801 64.691 63.100 -0.350 0.000 0.858 73 P CB -0.174 31.406 31.700 -0.200 0.000 0.789 74 D N 0.068 120.360 120.400 -0.179 0.000 2.117 74 D HA -0.189 4.451 4.640 0.001 0.000 0.198 74 D C 1.447 177.703 176.300 -0.073 0.000 0.982 74 D CA 1.109 55.054 54.000 -0.091 0.000 0.828 74 D CB -0.781 39.975 40.800 -0.073 0.000 0.967 74 D HN 0.238 nan 8.370 nan 0.000 0.464 75 E N 0.636 120.724 120.200 -0.187 0.000 2.333 75 E HA -0.063 4.287 4.350 0.001 0.000 0.198 75 E C 2.027 178.467 176.600 -0.268 0.000 1.007 75 E CA 0.722 56.938 56.400 -0.307 0.000 0.845 75 E CB -0.067 29.127 29.700 -0.844 0.000 0.766 75 E HN 0.436 nan 8.360 nan 0.000 0.507 76 A N 1.126 123.886 122.820 -0.099 0.000 2.167 76 A HA -0.129 4.191 4.320 0.001 0.000 0.214 76 A C 1.562 179.260 177.584 0.191 0.000 1.151 76 A CA 0.718 52.831 52.037 0.128 0.000 0.735 76 A CB -0.047 19.057 19.000 0.174 0.000 0.802 76 A HN 0.161 nan 8.150 nan 0.000 0.467 77 E N -0.678 119.587 120.200 0.108 0.000 2.489 77 E HA 0.079 4.429 4.350 0.001 0.000 0.204 77 E C 0.591 177.281 176.600 0.151 0.000 1.006 77 E CA 0.105 56.580 56.400 0.125 0.000 0.936 77 E CB 0.236 29.980 29.700 0.073 0.000 1.002 77 E HN 0.445 nan 8.360 nan 0.000 0.488 78 K N 0.050 120.557 120.400 0.177 0.000 2.498 78 K HA 0.177 4.498 4.320 0.001 0.000 0.207 78 K C 0.626 177.363 176.600 0.228 0.000 1.033 78 K CA -0.069 56.375 56.287 0.262 0.000 1.138 78 K CB 0.272 33.019 32.500 0.412 0.000 0.860 78 K HN 0.128 nan 8.250 nan 0.000 0.490 79 H N 0.105 119.339 119.070 0.273 0.000 2.270 79 H HA -0.148 4.408 4.556 0.000 0.000 0.299 79 H C 2.187 177.564 175.328 0.081 0.000 1.077 79 H CA 1.912 58.087 56.048 0.212 0.000 1.294 79 H CB 0.117 30.012 29.762 0.221 0.000 1.371 79 H HN 0.025 nan 8.280 nan 0.000 0.491 80 V N -0.150 119.884 119.914 0.200 0.000 2.392 80 V HA -0.264 3.857 4.120 0.001 0.000 0.249 80 V C 2.035 178.177 176.094 0.081 0.000 1.059 80 V CA 2.586 64.924 62.300 0.063 0.000 1.051 80 V CB -0.586 31.224 31.823 -0.022 0.000 0.658 80 V HN 0.497 nan 8.190 nan 0.000 0.455 81 T N 0.518 115.156 114.554 0.140 0.000 2.777 81 T HA -0.126 4.225 4.350 0.001 0.000 0.266 81 T C 2.065 176.875 174.700 0.182 0.000 1.040 81 T CA 1.998 64.222 62.100 0.208 0.000 1.141 81 T CB -0.343 68.689 68.868 0.274 0.000 0.868 81 T HN 0.879 nan 8.240 nan 0.000 0.444 82 S N 1.531 117.185 115.700 -0.076 0.000 2.383 82 S HA -0.036 4.435 4.470 0.001 0.000 0.227 82 S C 2.006 176.398 174.600 -0.346 0.000 1.026 82 S CA 0.682 58.454 58.200 -0.713 0.000 0.981 82 S CB -0.660 61.740 63.200 -1.332 0.000 0.818 82 S HN 0.307 nan 8.310 nan 0.000 0.472 83 L N 2.538 123.662 121.223 -0.165 0.000 2.056 83 L HA -0.007 4.333 4.340 0.001 0.000 0.207 83 L C 1.632 178.465 176.870 -0.061 0.000 1.078 83 L CA 1.913 56.706 54.840 -0.078 0.000 0.749 83 L CB -1.090 40.977 42.059 0.014 0.000 0.901 83 L HN 0.075 nan 8.230 nan 0.000 0.433 84 D N -1.261 119.142 120.400 0.006 0.000 2.133 84 D HA -0.265 4.376 4.640 0.001 0.000 0.195 84 D C 2.055 178.328 176.300 -0.044 0.000 0.997 84 D CA 1.668 55.676 54.000 0.014 0.000 0.840 84 D CB -0.161 40.710 40.800 0.118 0.000 0.947 84 D HN 0.593 nan 8.370 nan 0.000 0.452 85 H N 0.494 119.512 119.070 -0.087 0.000 2.319 85 H HA -0.030 4.527 4.556 0.001 0.000 0.299 85 H C 2.156 177.391 175.328 -0.155 0.000 1.092 85 H CA 1.382 57.374 56.048 -0.092 0.000 1.302 85 H CB -0.483 29.230 29.762 -0.080 0.000 1.373 85 H HN 0.077 nan 8.280 nan 0.000 0.497 86 L N -0.347 120.690 121.223 -0.310 0.000 2.083 86 L HA -0.148 4.192 4.340 0.001 0.000 0.209 86 L C 2.595 179.213 176.870 -0.419 0.000 1.083 86 L CA 1.234 55.866 54.840 -0.348 0.000 0.752 86 L CB -0.400 41.558 42.059 -0.169 0.000 0.899 86 L HN 0.351 nan 8.230 nan 0.000 0.433 87 I N -0.215 120.103 120.570 -0.421 0.000 2.179 87 I HA -0.320 3.850 4.170 0.001 0.000 0.242 87 I C 2.830 178.550 176.117 -0.662 0.000 1.088 87 I CA 1.763 62.654 61.300 -0.683 0.000 1.357 87 I CB -0.219 37.443 38.000 -0.564 0.000 1.051 87 I HN 0.365 nan 8.210 nan 0.000 0.409 88 S N -0.034 115.399 115.700 -0.446 0.000 2.383 88 S HA -0.100 4.371 4.470 0.001 0.000 0.227 88 S C 1.979 176.394 174.600 -0.308 0.000 1.026 88 S CA 0.962 58.970 58.200 -0.321 0.000 0.981 88 S CB -0.767 62.317 63.200 -0.192 0.000 0.818 88 S HN 0.228 nan 8.310 nan 0.000 0.472 89 V N 1.289 120.972 119.914 -0.385 0.000 2.515 89 V HA 0.004 4.125 4.120 0.001 0.000 0.250 89 V C 2.321 178.259 176.094 -0.260 0.000 1.058 89 V CA 1.202 63.309 62.300 -0.321 0.000 1.064 89 V CB -0.586 30.976 31.823 -0.435 0.000 0.675 89 V HN 0.401 nan 8.190 nan 0.000 0.461 90 L N -0.194 120.813 121.223 -0.358 0.000 2.509 90 L HA 0.211 4.551 4.340 0.001 0.000 0.222 90 L C 1.013 177.706 176.870 -0.295 0.000 1.123 90 L CA 0.439 55.094 54.840 -0.308 0.000 0.856 90 L CB -1.670 40.156 42.059 -0.388 0.000 0.985 90 L HN 0.399 nan 8.230 nan 0.000 0.456 91 N N 0.352 118.844 118.700 -0.347 0.000 2.345 91 N HA 0.168 4.909 4.740 0.001 0.000 0.243 91 N C 1.069 176.569 175.510 -0.017 0.000 1.246 91 N CA 1.274 54.221 53.050 -0.172 0.000 0.863 91 N CB 0.328 38.742 38.487 -0.123 0.000 1.096 91 N HN 0.309 nan 8.380 nan 0.000 0.446 92 G N 0.864 109.708 108.800 0.073 0.000 2.295 92 G HA2 -0.217 3.743 3.960 0.001 0.000 0.287 92 G HA3 -0.217 3.743 3.960 0.001 0.000 0.287 92 G C -0.072 174.878 174.900 0.083 0.000 1.055 92 G CA 0.638 45.786 45.100 0.080 0.000 0.922 92 G HN 0.774 nan 8.290 nan 0.000 0.503 93 T N -2.195 112.441 114.554 0.136 0.000 2.843 93 T HA 0.584 4.934 4.350 0.001 0.000 0.302 93 T C 0.363 175.163 174.700 0.168 0.000 1.232 93 T CA 0.410 62.587 62.100 0.128 0.000 1.009 93 T CB 2.282 71.212 68.868 0.103 0.000 1.254 93 T HN 0.865 nan 8.240 nan 0.000 0.504 94 V N 1.497 121.480 119.914 0.115 0.000 3.392 94 V HA 0.143 4.263 4.120 0.001 0.000 0.294 94 V C 1.923 178.063 176.094 0.077 0.000 1.561 94 V CA 1.170 63.528 62.300 0.096 0.000 1.056 94 V CB -0.157 31.700 31.823 0.057 0.000 0.882 94 V HN 0.995 nan 8.190 nan 0.000 0.440 95 S N 2.221 117.967 115.700 0.077 0.000 2.427 95 S HA -0.075 4.395 4.470 0.001 0.000 0.231 95 S C -1.246 173.387 174.600 0.056 0.000 1.045 95 S CA 1.436 59.671 58.200 0.058 0.000 1.154 95 S CB -1.791 61.440 63.200 0.052 0.000 1.093 95 S HN 0.574 nan 8.310 nan 0.000 0.422 96 P HA 0.540 nan 4.420 nan 0.000 0.294 96 P C -1.022 176.331 177.300 0.087 0.000 1.325 96 P CA -0.900 62.237 63.100 0.062 0.000 0.978 96 P CB 1.229 32.965 31.700 0.060 0.000 1.288 97 R N 1.617 122.153 120.500 0.060 0.000 2.349 97 R HA 0.493 4.834 4.340 0.001 0.000 0.299 97 R C -0.995 175.362 176.300 0.095 0.000 1.027 97 R CA -0.686 55.449 56.100 0.059 0.000 0.958 97 R CB 0.211 30.517 30.300 0.010 0.000 1.047 97 R HN 0.326 nan 8.270 nan 0.000 0.468 98 L N 6.015 127.332 121.223 0.156 0.000 2.262 98 L HA 0.303 4.643 4.340 0.001 0.000 0.288 98 L C -1.381 175.591 176.870 0.169 0.000 1.035 98 L CA -0.462 54.496 54.840 0.196 0.000 0.820 98 L CB 1.226 43.501 42.059 0.360 0.000 1.204 98 L HN 0.473 nan 8.230 nan 0.000 0.424 99 L N 7.355 128.639 121.223 0.100 0.000 2.262 99 L HA 0.465 4.805 4.340 0.001 0.000 0.288 99 L C -0.788 176.098 176.870 0.027 0.000 1.035 99 L CA -0.321 54.560 54.840 0.070 0.000 0.820 99 L CB 1.371 43.442 42.059 0.020 0.000 1.204 99 L HN 0.355 nan 8.230 nan 0.000 0.424 100 V N 6.138 126.050 119.914 -0.004 0.000 2.383 100 V HA 0.384 4.505 4.120 0.001 0.000 0.275 100 V C 0.216 176.040 176.094 -0.450 0.000 1.036 100 V CA -0.813 61.376 62.300 -0.185 0.000 0.889 100 V CB 1.557 33.276 31.823 -0.172 0.000 0.985 100 V HN 0.451 nan 8.190 nan 0.000 0.459 101 V N 4.823 124.565 119.914 -0.287 0.000 2.370 101 V HA 0.719 4.839 4.120 0.001 0.000 0.279 101 V C 0.860 176.843 176.094 -0.184 0.000 1.029 101 V CA 0.126 62.300 62.300 -0.209 0.000 0.870 101 V CB 1.022 32.815 31.823 -0.049 0.000 0.984 101 V HN 0.992 nan 8.190 nan 0.000 0.451 102 G N 2.751 111.450 108.800 -0.169 0.000 2.795 102 G HA2 0.680 4.640 3.960 0.001 0.000 0.267 102 G HA3 0.680 4.640 3.960 0.001 0.000 0.267 102 G C 0.112 174.885 174.900 -0.211 0.000 1.362 102 G CA -0.396 44.654 45.100 -0.082 0.000 1.048 102 G HN 1.110 nan 8.290 nan 0.000 0.547 103 G N -1.268 107.234 108.800 -0.497 0.000 4.775 103 G HA2 0.594 4.554 3.960 0.001 0.000 0.222 103 G HA3 0.594 4.554 3.960 0.001 0.000 0.222 103 G C 0.199 174.710 174.900 -0.648 0.000 0.974 103 G CA 0.612 45.222 45.100 -0.817 0.000 0.614 103 G HN 1.319 nan 8.290 nan 0.000 0.427 104 A N 0.145 122.781 122.820 -0.307 0.000 2.600 104 A HA 0.446 4.766 4.320 0.001 0.000 0.253 104 A C 1.070 178.568 177.584 -0.144 0.000 0.997 104 A CA 1.407 53.348 52.037 -0.160 0.000 0.820 104 A CB -0.016 18.916 19.000 -0.112 0.000 0.888 104 A HN 1.932 nan 8.150 nan 0.000 0.508 126 P HA 0.442 nan 4.420 nan 0.000 0.284 126 P C -0.817 176.074 177.300 -0.682 0.000 1.343 126 P CA 0.142 62.761 63.100 -0.803 0.000 0.826 126 P CB 0.210 31.466 31.700 -0.740 0.000 0.956 127 Y N 1.790 121.880 120.300 -0.349 0.000 2.490 127 Y HA 0.064 4.615 4.550 0.000 0.000 0.281 127 Y C 1.373 177.300 175.900 0.045 0.000 1.174 127 Y CA -0.964 57.053 58.100 -0.138 0.000 1.295 127 Y CB -1.257 37.147 38.460 -0.093 0.000 1.062 127 Y HN 0.353 nan 8.280 nan 0.000 0.522 128 Y N -0.869 119.558 120.300 0.211 0.000 2.289 128 Y HA 0.577 5.128 4.550 0.001 0.000 0.332 128 Y C -2.276 173.534 175.900 -0.149 0.000 1.324 128 Y CA -3.476 54.694 58.100 0.117 0.000 1.478 128 Y CB -0.705 37.798 38.460 0.073 0.000 1.378 128 Y HN -0.229 nan 8.280 nan 0.000 0.558 129 P HA -0.067 nan 4.420 nan 0.000 0.263 129 P C -0.043 177.295 177.300 0.063 0.000 1.175 129 P CA 0.367 63.210 63.100 -0.428 0.000 0.761 129 P CB 0.621 32.152 31.700 -0.282 0.000 0.794 130 T N 1.793 116.380 114.554 0.055 0.000 2.770 130 T HA 0.370 4.720 4.350 0.001 0.000 0.281 130 T C 1.535 176.267 174.700 0.054 0.000 0.981 130 T CA 0.212 62.367 62.100 0.091 0.000 0.955 130 T CB 0.258 69.171 68.868 0.076 0.000 1.060 130 T HN 0.305 nan 8.240 nan 0.000 0.531 131 A N 1.368 124.214 122.820 0.044 0.000 1.877 131 A HA -0.070 4.250 4.320 0.001 0.000 0.216 131 A C 2.244 179.822 177.584 -0.010 0.000 1.186 131 A CA 1.994 54.039 52.037 0.013 0.000 0.620 131 A CB -0.600 18.408 19.000 0.012 0.000 0.822 131 A HN 0.911 nan 8.150 nan 0.000 0.443 132 R N -0.710 119.790 120.500 -0.001 0.000 2.119 132 R HA 0.269 4.610 4.340 0.001 0.000 0.222 132 R C 2.199 178.483 176.300 -0.026 0.000 1.088 132 R CA 1.109 57.201 56.100 -0.013 0.000 0.984 132 R CB -0.607 29.693 30.300 0.000 0.000 0.884 132 R HN 0.295 nan 8.270 nan 0.000 0.447 133 A N 1.696 124.514 122.820 -0.003 0.000 1.902 133 A HA -0.237 4.084 4.320 0.001 0.000 0.217 133 A C 2.251 179.807 177.584 -0.046 0.000 1.181 133 A CA 1.564 53.602 52.037 0.001 0.000 0.623 133 A CB -0.573 18.463 19.000 0.060 0.000 0.818 133 A HN 0.524 nan 8.150 nan 0.000 0.443 134 Q N -0.646 119.118 119.800 -0.060 0.000 2.050 134 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 134 Q C 2.272 178.127 176.000 -0.242 0.000 0.980 134 Q CA 1.565 57.287 55.803 -0.135 0.000 0.840 134 Q CB -0.352 28.314 28.738 -0.120 0.000 0.898 134 Q HN 0.606 nan 8.270 nan 0.000 0.424 135 A N 1.233 123.951 122.820 -0.169 0.000 1.908 135 A HA -0.219 4.102 4.320 0.001 0.000 0.218 135 A C 2.058 179.549 177.584 -0.156 0.000 1.181 135 A CA 1.579 53.523 52.037 -0.154 0.000 0.627 135 A CB -0.466 18.483 19.000 -0.084 0.000 0.818 135 A HN 0.229 nan 8.150 nan 0.000 0.445 136 K N -0.488 119.818 120.400 -0.156 0.000 2.002 136 K HA -0.181 4.140 4.320 0.001 0.000 0.209 136 K C 2.304 178.701 176.600 -0.339 0.000 1.048 136 K CA 1.830 57.979 56.287 -0.230 0.000 0.930 136 K CB -0.398 31.959 32.500 -0.239 0.000 0.714 136 K HN 0.705 nan 8.250 nan 0.000 0.438 137 Q N 0.360 119.998 119.800 -0.270 0.000 2.077 137 Q HA -0.187 4.154 4.340 0.001 0.000 0.206 137 Q C 2.142 178.018 176.000 -0.205 0.000 0.989 137 Q CA 1.268 56.948 55.803 -0.204 0.000 0.853 137 Q CB -0.187 28.509 28.738 -0.069 0.000 0.907 137 Q HN 0.093 nan 8.270 nan 0.000 0.418 138 L N 0.971 122.014 121.223 -0.299 0.000 2.083 138 L HA -0.181 4.160 4.340 0.001 0.000 0.209 138 L C 1.985 178.782 176.870 -0.121 0.000 1.083 138 L CA 1.743 56.413 54.840 -0.284 0.000 0.752 138 L CB -0.446 41.405 42.059 -0.346 0.000 0.899 138 L HN 0.189 nan 8.230 nan 0.000 0.433 139 E N -1.743 118.422 120.200 -0.059 0.000 2.106 139 E HA -0.187 4.163 4.350 0.001 0.000 0.192 139 E C 2.075 178.763 176.600 0.146 0.000 0.984 139 E CA 1.043 57.472 56.400 0.049 0.000 0.806 139 E CB -0.095 29.655 29.700 0.083 0.000 0.750 139 E HN 0.638 nan 8.360 nan 0.000 0.458 140 H N -0.137 118.906 119.070 -0.045 0.000 2.395 140 H HA -0.020 4.537 4.556 0.001 0.000 0.299 140 H C 2.219 177.539 175.328 -0.013 0.000 1.070 140 H CA 0.505 56.551 56.048 -0.003 0.000 1.356 140 H CB 0.220 29.969 29.762 -0.022 0.000 1.401 140 H HN 0.117 nan 8.280 nan 0.000 0.524 141 L N 0.616 121.808 121.223 -0.052 0.000 2.056 141 L HA -0.176 4.164 4.340 0.001 0.000 0.207 141 L C 2.288 179.025 176.870 -0.221 0.000 1.078 141 L CA 1.212 55.832 54.840 -0.366 0.000 0.749 141 L CB -0.161 41.368 42.059 -0.883 0.000 0.901 141 L HN 0.112 nan 8.230 nan 0.000 0.433 142 K N -0.447 119.911 120.400 -0.070 0.000 2.280 142 K HA -0.086 4.235 4.320 0.001 0.000 0.202 142 K C 2.023 178.668 176.600 0.077 0.000 1.047 142 K CA 0.959 57.287 56.287 0.068 0.000 0.942 142 K CB 0.012 32.562 32.500 0.083 0.000 0.739 142 K HN 0.135 nan 8.250 nan 0.000 0.457 143 S N -0.233 115.512 115.700 0.075 0.000 2.481 143 S HA -0.054 4.416 4.470 0.001 0.000 0.231 143 S C 0.242 174.719 174.600 -0.205 0.000 0.996 143 S CA 0.808 58.985 58.200 -0.037 0.000 0.942 143 S CB -0.114 63.061 63.200 -0.042 0.000 0.768 143 S HN 0.395 nan 8.310 nan 0.000 0.520 144 H N 0.175 119.273 119.070 0.047 0.000 2.549 144 H HA 0.352 4.909 4.556 0.001 0.000 0.253 144 H C 1.267 176.726 175.328 0.218 0.000 1.170 144 H CA -0.516 55.611 56.048 0.130 0.000 0.943 144 H CB 0.040 29.901 29.762 0.165 0.000 1.849 144 H HN 0.003 nan 8.280 nan 0.000 0.603 145 Q N 1.155 121.118 119.800 0.271 0.000 2.084 145 Q HA -0.218 4.122 4.340 0.001 0.000 0.215 145 Q C 1.726 177.968 176.000 0.403 0.000 1.020 145 Q CA 2.174 58.207 55.803 0.382 0.000 0.887 145 Q CB -0.221 28.665 28.738 0.247 0.000 0.975 145 Q HN 0.599 nan 8.270 nan 0.000 0.413 146 A N -0.502 122.473 122.820 0.258 0.000 2.348 146 A HA 0.072 4.392 4.320 0.001 0.000 0.224 146 A C 1.407 179.127 177.584 0.227 0.000 1.227 146 A CA -0.013 52.143 52.037 0.198 0.000 0.885 146 A CB 0.158 19.230 19.000 0.120 0.000 0.933 146 A HN 0.311 nan 8.150 nan 0.000 0.506 147 E N -0.797 119.599 120.200 0.327 0.000 2.427 147 E HA 0.163 4.513 4.350 0.001 0.000 0.196 147 E C 0.056 176.945 176.600 0.481 0.000 1.028 147 E CA 0.592 57.201 56.400 0.350 0.000 0.864 147 E CB -0.029 29.880 29.700 0.348 0.000 0.813 147 E HN 0.825 nan 8.360 nan 0.000 0.514 148 F N -3.645 116.431 119.950 0.211 0.000 2.926 148 F HA 0.403 4.930 4.527 0.001 0.000 0.321 148 F C -0.972 174.988 175.800 0.267 0.000 1.168 148 F CA -1.444 56.670 58.000 0.190 0.000 0.890 148 F CB 1.242 40.329 39.000 0.144 0.000 1.357 148 F HN -0.427 nan 8.300 nan 0.000 0.468 149 S N 3.053 118.782 115.700 0.048 0.000 2.411 149 S HA 0.536 5.006 4.470 0.001 0.000 0.294 149 S C -1.087 173.380 174.600 -0.222 0.000 1.115 149 S CA -0.389 57.735 58.200 -0.127 0.000 1.071 149 S CB -0.216 62.980 63.200 -0.008 0.000 0.967 149 S HN 0.778 nan 8.310 nan 0.000 0.488 150 W N 2.607 123.621 121.300 -0.476 0.000 3.062 150 W HA 0.682 5.342 4.660 0.000 0.000 0.336 150 W C -1.817 174.638 176.519 -0.105 0.000 1.224 150 W CA -0.942 56.202 57.345 -0.335 0.000 1.159 150 W CB 0.667 29.783 29.460 -0.572 0.000 1.454 150 W HN 0.353 nan 8.180 nan 0.000 0.569 151 T N 1.824 116.483 114.554 0.175 0.000 3.105 151 T HA 0.300 4.650 4.350 0.001 0.000 0.321 151 T C -2.121 172.836 174.700 0.429 0.000 1.135 151 T CA -0.399 61.773 62.100 0.119 0.000 1.053 151 T CB 1.900 70.808 68.868 0.068 0.000 1.133 151 T HN 0.385 nan 8.240 nan 0.000 0.463 152 Y N 3.477 124.050 120.300 0.454 0.000 2.328 152 Y HA 0.736 5.286 4.550 0.001 0.000 0.337 152 Y C -0.594 175.501 175.900 0.324 0.000 0.966 152 Y CA -0.900 57.430 58.100 0.384 0.000 1.136 152 Y CB 0.764 39.446 38.460 0.370 0.000 1.170 152 Y HN 0.656 nan 8.280 nan 0.000 0.470 153 I N 4.930 125.507 120.570 0.011 0.000 2.404 153 I HA 0.485 4.656 4.170 0.001 0.000 0.293 153 I C -0.974 175.149 176.117 0.011 0.000 0.992 153 I CA -0.116 61.090 61.300 -0.156 0.000 1.149 153 I CB 1.008 38.851 38.000 -0.261 0.000 1.315 153 I HN 0.552 nan 8.210 nan 0.000 0.446 154 S N 8.306 124.006 115.700 0.001 0.000 2.532 154 S HA 0.598 5.068 4.470 0.001 0.000 0.301 154 S C -2.614 172.008 174.600 0.036 0.000 1.083 154 S CA -1.134 57.130 58.200 0.108 0.000 1.025 154 S CB 1.979 65.303 63.200 0.207 0.000 1.056 154 S HN 0.498 nan 8.310 nan 0.000 0.494 155 P HA 0.209 nan 4.420 nan 0.000 0.276 155 P C 0.437 177.631 177.300 -0.177 0.000 1.244 155 P CA -0.435 62.491 63.100 -0.290 0.000 0.801 155 P CB 0.941 32.182 31.700 -0.764 0.000 1.006 156 S N 1.442 117.082 115.700 -0.100 0.000 2.345 156 S HA 0.071 4.541 4.470 0.001 0.000 0.220 156 S C 1.115 175.653 174.600 -0.103 0.000 1.031 156 S CA 0.789 58.947 58.200 -0.070 0.000 0.996 156 S CB -0.797 62.396 63.200 -0.011 0.000 0.882 156 S HN 0.750 nan 8.310 nan 0.000 0.445 160 E N 1.680 121.989 120.200 0.182 0.000 2.263 160 E HA 0.441 4.791 4.350 0.001 0.000 0.268 160 E C -2.721 173.927 176.600 0.081 0.000 0.884 160 E CA -2.021 54.432 56.400 0.089 0.000 0.766 160 E CB 2.344 32.059 29.700 0.025 0.000 1.196 160 E HN 0.360 nan 8.360 nan 0.000 0.416 161 P HA -0.055 nan 4.420 nan 0.000 0.257 161 P C -0.236 177.082 177.300 0.029 0.000 1.153 161 P CA 0.399 63.517 63.100 0.029 0.000 0.762 161 P CB 0.445 32.148 31.700 0.005 0.000 0.743 185 I N 0.931 121.625 120.570 0.208 0.000 2.533 185 I HA 0.417 4.588 4.170 0.001 0.000 0.290 185 I C -0.224 176.018 176.117 0.208 0.000 1.056 185 I CA -0.293 61.097 61.300 0.150 0.000 1.057 185 I CB 1.719 39.774 38.000 0.092 0.000 1.240 185 I HN 0.567 nan 8.210 nan 0.000 0.423 189 D N 0.812 121.284 120.400 0.121 0.000 2.149 189 D HA -0.071 4.569 4.640 0.001 0.000 0.201 189 D C 1.592 177.996 176.300 0.173 0.000 0.972 189 D CA 0.966 55.043 54.000 0.127 0.000 0.835 189 D CB -0.123 40.756 40.800 0.132 0.000 0.966 189 D HN 0.077 nan 8.370 nan 0.000 0.476 190 Y N 1.922 122.257 120.300 0.059 0.000 2.224 190 Y HA -0.120 4.430 4.550 0.001 0.000 0.289 190 Y C 2.254 178.165 175.900 0.018 0.000 1.146 190 Y CA 1.059 59.190 58.100 0.050 0.000 1.182 190 Y CB -0.490 38.014 38.460 0.073 0.000 0.983 190 Y HN -0.070 nan 8.280 nan 0.000 0.524 191 A N -0.061 122.766 122.820 0.011 0.000 1.933 191 A HA -0.148 4.173 4.320 0.001 0.000 0.218 191 A C 2.326 179.878 177.584 -0.054 0.000 1.175 191 A CA 1.779 53.772 52.037 -0.073 0.000 0.628 191 A CB -1.042 17.948 19.000 -0.017 0.000 0.814 191 A HN 0.513 nan 8.150 nan 0.000 0.444 192 I N -0.378 120.193 120.570 0.001 0.000 2.252 192 I HA -0.258 3.913 4.170 0.001 0.000 0.245 192 I C 2.943 179.066 176.117 0.010 0.000 1.102 192 I CA 0.971 62.281 61.300 0.016 0.000 1.385 192 I CB -0.245 37.779 38.000 0.039 0.000 1.064 192 I HN 0.360 nan 8.210 nan 0.000 0.414 193 A N 0.351 123.176 122.820 0.008 0.000 1.855 193 A HA -0.152 4.169 4.320 0.001 0.000 0.215 193 A C 2.439 180.012 177.584 -0.018 0.000 1.191 193 A CA 1.679 53.732 52.037 0.026 0.000 0.613 193 A CB -1.061 17.972 19.000 0.054 0.000 0.829 193 A HN 0.190 nan 8.150 nan 0.000 0.442 194 V N -0.274 119.546 119.914 -0.158 0.000 2.250 194 V HA -0.302 3.818 4.120 0.001 0.000 0.250 194 V C 2.556 178.607 176.094 -0.071 0.000 1.060 194 V CA 2.326 64.522 62.300 -0.172 0.000 1.030 194 V CB -0.745 30.894 31.823 -0.307 0.000 0.643 194 V HN 0.536 nan 8.190 nan 0.000 0.445 195 L N -0.361 120.826 121.223 -0.061 0.000 2.275 195 L HA -0.133 4.208 4.340 0.001 0.000 0.215 195 L C 2.082 178.948 176.870 -0.005 0.000 1.119 195 L CA 1.466 56.283 54.840 -0.038 0.000 0.790 195 L CB -0.587 41.464 42.059 -0.015 0.000 0.919 195 L HN 0.343 nan 8.230 nan 0.000 0.443 196 D N -0.622 119.787 120.400 0.015 0.000 2.097 196 D HA -0.203 4.437 4.640 0.001 0.000 0.197 196 D C 2.063 178.378 176.300 0.026 0.000 0.984 196 D CA 0.937 54.955 54.000 0.030 0.000 0.826 196 D CB 0.094 40.923 40.800 0.048 0.000 0.973 196 D HN 0.205 nan 8.370 nan 0.000 0.460 197 E N 0.680 120.910 120.200 0.050 0.000 2.209 197 E HA -0.102 4.248 4.350 0.001 0.000 0.196 197 E C 2.057 178.657 176.600 0.000 0.000 0.993 197 E CA 0.636 57.066 56.400 0.050 0.000 0.819 197 E CB -0.319 29.477 29.700 0.158 0.000 0.745 197 E HN 0.337 nan 8.360 nan 0.000 0.477 198 I N 0.099 120.658 120.570 -0.017 0.000 2.333 198 I HA -0.157 4.013 4.170 0.001 0.000 0.246 198 I C 2.013 178.101 176.117 -0.048 0.000 1.106 198 I CA 1.101 62.370 61.300 -0.051 0.000 1.411 198 I CB -0.165 37.776 38.000 -0.099 0.000 1.082 198 I HN 0.140 nan 8.210 nan 0.000 0.420 199 E N 0.624 120.810 120.200 -0.024 0.000 2.170 199 E HA -0.012 4.338 4.350 0.001 0.000 0.191 199 E C 0.563 177.161 176.600 -0.003 0.000 0.981 199 E CA 0.562 56.968 56.400 0.010 0.000 0.830 199 E CB 0.260 29.991 29.700 0.051 0.000 0.775 199 E HN 0.337 nan 8.360 nan 0.000 0.470 200 R N 1.092 121.582 120.500 -0.016 0.000 2.585 200 R HA 0.235 4.576 4.340 0.001 0.000 0.278 200 R C -2.722 173.539 176.300 -0.065 0.000 1.663 200 R CA -1.666 54.413 56.100 -0.035 0.000 1.592 200 R CB 1.291 31.576 30.300 -0.026 0.000 1.200 200 R HN -0.052 nan 8.270 nan 0.000 0.611 201 P HA -0.078 nan 4.420 nan 0.000 0.260 201 P C -0.298 176.880 177.300 -0.204 0.000 1.172 201 P CA 0.567 63.592 63.100 -0.124 0.000 0.760 201 P CB 0.462 32.094 31.700 -0.113 0.000 0.773 202 N N 0.756 119.260 118.700 -0.326 0.000 2.067 202 N HA 0.041 4.782 4.740 0.001 0.000 0.227 202 N C -0.309 174.577 175.510 -1.041 0.000 1.348 202 N CA -0.038 52.652 53.050 -0.600 0.000 0.879 202 N CB 0.476 38.583 38.487 -0.632 0.000 1.109 202 N HN 0.518 nan 8.380 nan 0.000 0.501 203 H N 0.894 119.710 119.070 -0.422 0.000 2.716 203 H HA 0.221 4.777 4.556 0.001 0.000 0.230 203 H C -0.515 174.611 175.328 -0.336 0.000 1.401 203 H CA -0.207 55.576 56.048 -0.441 0.000 1.168 203 H CB 0.711 29.998 29.762 -0.792 0.000 1.935 203 H HN 0.029 nan 8.280 nan 0.000 0.538 204 L N 1.515 122.582 121.223 -0.260 0.000 2.462 204 L HA 0.028 4.368 4.340 0.001 0.000 0.272 204 L C 0.922 177.538 176.870 -0.424 0.000 1.166 204 L CA 0.336 55.003 54.840 -0.289 0.000 0.880 204 L CB 0.188 42.112 42.059 -0.225 0.000 1.142 204 L HN 0.555 nan 8.230 nan 0.000 0.473 205 N N 2.374 120.641 118.700 -0.721 0.000 2.735 205 N HA -0.192 4.549 4.740 0.001 0.000 0.248 205 N C -0.550 174.260 175.510 -1.167 0.000 1.083 205 N CA 1.029 53.334 53.050 -1.242 0.000 0.703 205 N CB -0.470 37.632 38.487 -0.642 0.000 1.005 205 N HN 0.849 nan 8.380 nan 0.000 0.550 206 E N -0.909 118.683 120.200 -1.013 0.000 2.423 206 E HA 0.288 4.638 4.350 0.001 0.000 0.280 206 E C -1.221 175.404 176.600 0.042 0.000 1.030 206 E CA -0.945 55.230 56.400 -0.373 0.000 0.812 206 E CB 1.525 31.175 29.700 -0.083 0.000 1.313 206 E HN 0.270 nan 8.360 nan 0.000 0.456 207 H N 1.149 120.378 119.070 0.264 0.000 2.482 207 H HA 0.598 5.154 4.556 0.001 0.000 0.344 207 H C -1.206 174.334 175.328 0.354 0.000 1.151 207 H CA -0.650 55.628 56.048 0.383 0.000 1.300 207 H CB 0.991 30.932 29.762 0.299 0.000 1.494 207 H HN 0.524 nan 8.280 nan 0.000 0.542 208 F N 0.463 120.232 119.950 -0.300 0.000 2.688 208 F HA 0.336 4.863 4.527 0.001 0.000 0.308 208 F C -1.913 173.689 175.800 -0.330 0.000 1.117 208 F CA -0.833 56.891 58.000 -0.460 0.000 0.976 208 F CB 1.280 39.941 39.000 -0.564 0.000 1.291 208 F HN 0.338 nan 8.300 nan 0.000 0.439 209 T N 3.088 117.379 114.554 -0.438 0.000 2.867 209 T HA 0.547 4.897 4.350 0.001 0.000 0.282 209 T C -0.137 174.411 174.700 -0.253 0.000 1.000 209 T CA -0.651 61.244 62.100 -0.342 0.000 1.042 209 T CB 1.773 70.549 68.868 -0.152 0.000 0.973 209 T HN 0.613 nan 8.240 nan 0.000 0.465 210 V N 2.315 122.103 119.914 -0.209 0.000 2.872 210 V HA 0.396 4.516 4.120 0.001 0.000 0.307 210 V C 0.938 177.056 176.094 0.039 0.000 1.072 210 V CA 0.185 62.476 62.300 -0.015 0.000 1.148 210 V CB 0.365 32.233 31.823 0.076 0.000 0.954 210 V HN 1.155 nan 8.190 nan 0.000 0.490 211 A N 3.116 125.989 122.820 0.089 0.000 3.804 211 A HA 0.895 5.215 4.320 0.001 0.000 0.174 211 A C 1.035 178.648 177.584 0.049 0.000 1.510 211 A CA 0.129 52.206 52.037 0.066 0.000 1.542 211 A CB -0.819 18.233 19.000 0.085 0.000 1.611 211 A HN 2.152 nan 8.150 nan 0.000 0.626 212 G N 0.000 108.826 108.800 0.044 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 212 G CA 0.000 45.117 45.100 0.028 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925