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 2hvx_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGTECKPH SRPYMAYLEI NGPSKFcGGF LIRRNFVLTA AHcAGRXSIT DATA SEQUENCE VTLGAHNITE XEETWQKLEV IKQFRHPKYN TSTLHHDIML LKLKEKASLT DATA SEQUENCE LAVGTLPFPS QKNFVPPGRM cRVAGWGRTG VLKXPGSDTL QEVKLRLMDP DATA SEQUENCE QAcSXXHFRD FHNLQLcVGR KTKSAFKGDS GGPLLcAXXX XGAAQGIVSY DATA SEQUENCE GRSDAKXXPP AVFTRISHYQ PWINQILQAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.170 176.117 0.089 0.000 1.063 16 I CA 0.000 61.368 61.300 0.114 0.000 1.566 16 I CB 0.000 38.031 38.000 0.051 0.000 1.214 17 I N 4.356 124.970 120.570 0.074 0.000 2.428 17 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 17 I C 1.415 177.539 176.117 0.011 0.000 1.019 17 I CA 0.255 61.566 61.300 0.017 0.000 1.351 17 I CB 1.356 39.316 38.000 -0.066 0.000 1.412 17 I HN 0.878 nan 8.210 nan 0.000 0.513 18 G N 4.165 112.967 108.800 0.003 0.000 2.305 18 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.287 18 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.287 18 G C 0.267 175.172 174.900 0.009 0.000 1.036 18 G CA 0.263 45.364 45.100 0.003 0.000 0.887 18 G HN 1.052 nan 8.290 nan 0.000 0.505 19 G N -1.500 107.307 108.800 0.013 0.000 3.107 19 G HA2 0.990 4.949 3.960 -0.000 0.000 0.232 19 G HA3 0.990 4.949 3.960 -0.000 0.000 0.232 19 G C -0.050 174.854 174.900 0.007 0.000 1.339 19 G CA 0.513 45.619 45.100 0.010 0.000 1.033 19 G HN 1.442 nan 8.290 nan 0.000 0.567 20 T N -2.615 111.940 114.554 0.002 0.000 2.903 20 T HA 0.543 4.893 4.350 -0.000 0.000 0.299 20 T C -0.687 174.013 174.700 -0.000 0.000 1.093 20 T CA -0.644 61.459 62.100 0.005 0.000 1.002 20 T CB 2.293 71.166 68.868 0.008 0.000 1.127 20 T HN 0.550 nan 8.240 nan 0.000 0.488 21 E N 0.875 121.083 120.200 0.013 0.000 2.417 21 E HA 0.209 4.558 4.350 -0.000 0.000 0.261 21 E C -0.083 176.551 176.600 0.057 0.000 1.000 21 E CA -0.622 55.794 56.400 0.027 0.000 0.919 21 E CB 0.216 29.956 29.700 0.066 0.000 0.955 21 E HN 0.702 nan 8.360 nan 0.000 0.455 22 C N 4.429 123.766 119.300 0.062 0.000 2.727 22 C HA 0.030 4.490 4.460 -0.000 0.000 0.401 22 C C 0.772 175.824 174.990 0.104 0.000 1.294 22 C CA -0.192 58.868 59.018 0.070 0.000 2.134 22 C CB -0.037 27.725 27.740 0.037 0.000 2.724 22 C HN 0.712 nan 8.230 nan 0.000 0.677 23 K N 2.711 123.118 120.400 0.012 0.000 2.349 23 K HA 0.141 4.461 4.320 -0.000 0.000 0.289 23 K C -2.386 174.123 176.600 -0.150 0.000 1.064 23 K CA -0.912 55.340 56.287 -0.059 0.000 0.947 23 K CB 0.154 32.635 32.500 -0.032 0.000 1.007 23 K HN 0.320 nan 8.250 nan 0.000 0.478 24 P HA -0.173 nan 4.420 nan 0.000 0.257 24 P C -0.999 176.073 177.300 -0.379 0.000 1.144 24 P CA 0.990 63.616 63.100 -0.791 0.000 0.761 24 P CB 0.055 31.225 31.700 -0.884 0.000 0.734 25 H N 0.243 119.337 119.070 0.040 0.000 3.080 25 H HA -0.156 4.400 4.556 -0.000 0.000 0.254 25 H C 1.160 176.488 175.328 0.001 0.000 1.179 25 H CA 1.235 57.312 56.048 0.048 0.000 1.144 25 H CB -2.149 27.639 29.762 0.043 0.000 1.261 25 H HN 0.555 nan 8.280 nan 0.000 0.333 26 S N -0.260 115.465 115.700 0.042 0.000 2.561 26 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 26 S C 1.147 175.718 174.600 -0.048 0.000 0.977 26 S CA 0.416 58.623 58.200 0.012 0.000 0.926 26 S CB 0.295 63.497 63.200 0.002 0.000 0.769 26 S HN 0.243 nan 8.310 nan 0.000 0.533 27 R N 1.933 122.356 120.500 -0.129 0.000 2.748 27 R HA 0.378 4.718 4.340 -0.000 0.000 0.283 27 R C -2.038 173.964 176.300 -0.497 0.000 1.507 27 R CA -2.091 53.742 56.100 -0.445 0.000 1.666 27 R CB 0.905 30.956 30.300 -0.415 0.000 1.237 27 R HN 0.195 nan 8.270 nan 0.000 0.633 28 P HA -0.238 nan 4.420 nan 0.000 0.220 28 P C 0.456 177.758 177.300 0.002 0.000 1.144 28 P CA 1.401 64.467 63.100 -0.056 0.000 0.800 28 P CB 0.127 31.851 31.700 0.039 0.000 0.772 29 Y N -2.979 117.430 120.300 0.183 0.000 2.519 29 Y HA 0.273 4.823 4.550 -0.000 0.000 0.287 29 Y C 1.309 177.367 175.900 0.264 0.000 1.128 29 Y CA -0.893 57.336 58.100 0.216 0.000 1.282 29 Y CB -1.406 37.199 38.460 0.242 0.000 1.027 29 Y HN -0.254 nan 8.280 nan 0.000 0.551 30 M N 2.103 121.802 119.600 0.165 0.000 2.260 30 M HA 0.270 4.750 4.480 -0.000 0.000 0.348 30 M C -0.025 176.525 176.300 0.417 0.000 1.342 30 M CA -0.261 55.256 55.300 0.361 0.000 1.040 30 M CB -0.050 32.692 32.600 0.237 0.000 1.810 30 M HN 0.412 nan 8.290 nan 0.000 0.453 31 A N 5.101 128.187 122.820 0.443 0.000 2.330 31 A HA 0.534 4.854 4.320 -0.000 0.000 0.313 31 A C -1.389 176.362 177.584 0.278 0.000 1.124 31 A CA -0.650 51.556 52.037 0.282 0.000 0.774 31 A CB 0.798 19.913 19.000 0.191 0.000 1.198 31 A HN 0.726 nan 8.150 nan 0.000 0.465 32 Y N 3.331 123.541 120.300 -0.149 0.000 2.313 32 Y HA 0.624 5.174 4.550 -0.000 0.000 0.332 32 Y C -0.763 175.029 175.900 -0.181 0.000 1.071 32 Y CA -0.592 57.292 58.100 -0.360 0.000 1.169 32 Y CB 0.835 38.729 38.460 -0.942 0.000 1.192 32 Y HN 0.547 nan 8.280 nan 0.000 0.487 33 L N 6.589 127.527 121.223 -0.475 0.000 2.325 33 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 33 L C -0.604 176.029 176.870 -0.395 0.000 1.004 33 L CA -0.767 53.882 54.840 -0.318 0.000 0.823 33 L CB 1.791 43.743 42.059 -0.178 0.000 1.236 33 L HN 0.625 nan 8.230 nan 0.000 0.415 34 E N 3.363 123.430 120.200 -0.221 0.000 2.109 34 E HA 0.513 4.863 4.350 -0.000 0.000 0.278 34 E C -0.652 175.899 176.600 -0.081 0.000 0.954 34 E CA -0.334 55.993 56.400 -0.121 0.000 0.779 34 E CB 1.296 30.980 29.700 -0.027 0.000 1.093 34 E HN 0.494 nan 8.360 nan 0.000 0.401 35 I N 2.303 122.835 120.570 -0.064 0.000 4.701 35 I HA 0.144 4.314 4.170 -0.000 0.000 0.198 35 I C 0.359 176.457 176.117 -0.032 0.000 1.312 35 I CA -1.145 60.121 61.300 -0.057 0.000 1.480 35 I CB 0.132 38.088 38.000 -0.074 0.000 1.461 35 I HN 0.432 nan 8.210 nan 0.000 0.513 36 N N 1.510 120.209 118.700 -0.001 0.000 3.017 36 N HA 0.048 4.788 4.740 -0.000 0.000 0.286 36 N C -0.390 175.122 175.510 0.003 0.000 1.165 36 N CA 0.740 53.790 53.050 0.001 0.000 0.904 36 N CB -1.029 37.458 38.487 0.001 0.000 0.926 36 N HN 0.737 nan 8.380 nan 0.000 0.625 37 G N -1.171 107.632 108.800 0.004 0.000 2.489 37 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 37 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 37 G C -2.981 171.925 174.900 0.011 0.000 1.487 37 G CA -1.096 44.009 45.100 0.008 0.000 0.795 37 G HN -0.037 nan 8.290 nan 0.000 0.513 38 P HA 0.338 nan 4.420 nan 0.000 0.272 38 P C 0.517 177.833 177.300 0.027 0.000 1.240 38 P CA -0.332 62.782 63.100 0.023 0.000 0.791 38 P CB 0.620 32.338 31.700 0.030 0.000 0.978 39 S N 0.496 116.215 115.700 0.031 0.000 2.560 39 S HA 0.197 4.667 4.470 -0.000 0.000 0.284 39 S C -0.010 174.627 174.600 0.063 0.000 1.327 39 S CA -0.249 57.972 58.200 0.034 0.000 1.055 39 S CB 0.296 63.515 63.200 0.032 0.000 0.868 39 S HN 0.279 nan 8.310 nan 0.000 0.506 40 K N 0.766 121.195 120.400 0.048 0.000 2.258 40 K HA 0.692 5.012 4.320 -0.000 0.000 0.236 40 K C -0.754 175.898 176.600 0.088 0.000 1.008 40 K CA -0.786 55.539 56.287 0.064 0.000 0.869 40 K CB 1.177 33.667 32.500 -0.016 0.000 1.171 40 K HN 0.722 nan 8.250 nan 0.000 0.447 41 F N -1.869 118.003 119.950 -0.129 0.000 2.603 41 F HA 0.787 5.313 4.527 -0.000 0.000 0.317 41 F C -0.990 174.683 175.800 -0.212 0.000 1.066 41 F CA -0.894 56.944 58.000 -0.269 0.000 0.941 41 F CB 1.073 39.846 39.000 -0.379 0.000 1.291 41 F HN 0.425 nan 8.300 nan 0.000 0.472 42 c N 0.205 118.660 118.600 -0.241 0.000 3.320 42 c HA 0.888 5.458 4.570 -0.000 0.000 0.335 42 c C 0.490 174.577 174.090 -0.005 0.000 1.430 42 c CA -0.287 55.924 56.329 -0.198 0.000 1.271 42 c CB 1.589 43.976 42.510 -0.205 0.000 1.609 42 c HN 1.326 nan 8.230 nan 0.000 0.457 43 G N -0.586 108.278 108.800 0.106 0.000 2.642 43 G HA2 0.841 4.801 3.960 -0.000 0.000 0.291 43 G HA3 0.841 4.801 3.960 -0.000 0.000 0.291 43 G C -0.279 174.747 174.900 0.210 0.000 1.345 43 G CA 0.122 45.390 45.100 0.281 0.000 1.043 43 G HN 1.636 nan 8.290 nan 0.000 0.528 44 G N -2.097 106.898 108.800 0.325 0.000 2.313 44 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 44 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 44 G C -1.508 173.719 174.900 0.545 0.000 1.356 44 G CA -0.215 45.102 45.100 0.362 0.000 0.833 44 G HN 1.461 nan 8.290 nan 0.000 0.552 45 F N -1.633 118.420 119.950 0.172 0.000 2.631 45 F HA 0.809 5.336 4.527 -0.000 0.000 0.308 45 F C -1.131 174.769 175.800 0.168 0.000 1.097 45 F CA -2.062 56.072 58.000 0.222 0.000 0.952 45 F CB 1.631 40.764 39.000 0.222 0.000 1.307 45 F HN 0.515 nan 8.300 nan 0.000 0.450 46 L N 4.361 125.746 121.223 0.270 0.000 2.295 46 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 46 L C 0.617 177.548 176.870 0.102 0.000 1.079 46 L CA -0.076 54.843 54.840 0.131 0.000 0.830 46 L CB 0.065 42.233 42.059 0.183 0.000 1.200 46 L HN 0.787 nan 8.230 nan 0.000 0.438 47 I N 0.822 121.362 120.570 -0.050 0.000 3.645 47 I HA 0.333 4.503 4.170 -0.000 0.000 0.300 47 I C 0.412 176.536 176.117 0.011 0.000 1.260 47 I CA 0.060 61.338 61.300 -0.037 0.000 1.365 47 I CB -0.123 37.736 38.000 -0.235 0.000 1.077 47 I HN 0.385 nan 8.210 nan 0.000 0.439 48 R N 1.036 121.564 120.500 0.046 0.000 2.707 48 R HA 0.429 4.769 4.340 -0.000 0.000 0.272 48 R C 0.262 176.620 176.300 0.097 0.000 1.011 48 R CA -0.734 55.417 56.100 0.086 0.000 0.893 48 R CB 1.417 31.796 30.300 0.132 0.000 1.233 48 R HN -0.006 nan 8.270 nan 0.000 0.464 49 R N 0.928 121.477 120.500 0.082 0.000 2.211 49 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 49 R C 0.914 177.228 176.300 0.023 0.000 1.144 49 R CA 1.924 58.057 56.100 0.056 0.000 0.992 49 R CB 0.053 30.381 30.300 0.046 0.000 0.869 49 R HN 0.499 nan 8.270 nan 0.000 0.462 50 N N -1.179 117.533 118.700 0.021 0.000 2.194 50 N HA 0.013 4.753 4.740 -0.000 0.000 0.231 50 N C -0.795 174.520 175.510 -0.325 0.000 1.247 50 N CA -0.102 52.874 53.050 -0.124 0.000 0.884 50 N CB 0.444 38.840 38.487 -0.152 0.000 1.146 50 N HN -0.068 nan 8.380 nan 0.000 0.516 51 F N 0.392 120.299 119.950 -0.072 0.000 2.547 51 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 51 F C -0.440 175.278 175.800 -0.136 0.000 1.121 51 F CA -0.881 57.052 58.000 -0.112 0.000 0.911 51 F CB 2.398 41.293 39.000 -0.176 0.000 1.179 51 F HN -0.299 nan 8.300 nan 0.000 0.443 52 V N 4.890 124.826 119.914 0.036 0.000 2.495 52 V HA 0.451 4.570 4.120 -0.000 0.000 0.298 52 V C -0.902 175.112 176.094 -0.133 0.000 1.031 52 V CA -0.805 61.456 62.300 -0.066 0.000 0.871 52 V CB 1.972 33.778 31.823 -0.029 0.000 0.988 52 V HN 0.498 nan 8.190 nan 0.000 0.432 53 L N 4.590 125.577 121.223 -0.394 0.000 2.307 53 L HA 0.867 5.207 4.340 -0.000 0.000 0.282 53 L C 0.049 176.817 176.870 -0.169 0.000 1.051 53 L CA 1.091 55.692 54.840 -0.397 0.000 0.804 53 L CB 1.644 43.212 42.059 -0.818 0.000 1.197 53 L HN 0.902 nan 8.230 nan 0.000 0.431 54 T N 2.704 117.254 114.554 -0.006 0.000 2.637 54 T HA 0.774 5.124 4.350 -0.000 0.000 0.303 54 T C -1.490 173.215 174.700 0.007 0.000 1.288 54 T CA -0.004 62.128 62.100 0.053 0.000 1.040 54 T CB 0.772 69.641 68.868 0.002 0.000 1.644 54 T HN 0.860 nan 8.240 nan 0.000 0.480 55 A N 0.562 123.331 122.820 -0.084 0.000 2.309 55 A HA 0.739 5.058 4.320 -0.000 0.000 0.298 55 A C 1.496 178.935 177.584 -0.240 0.000 1.165 55 A CA 0.302 52.244 52.037 -0.158 0.000 0.821 55 A CB 0.366 19.198 19.000 -0.280 0.000 1.102 55 A HN 1.252 nan 8.150 nan 0.000 0.500 56 A N 1.450 124.151 122.820 -0.198 0.000 1.940 56 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 56 A C 1.768 179.102 177.584 -0.417 0.000 1.176 56 A CA 1.833 53.636 52.037 -0.390 0.000 0.631 56 A CB -1.036 17.560 19.000 -0.673 0.000 0.814 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -1.956 117.025 119.070 -0.149 0.000 2.561 57 H HA -0.031 4.525 4.556 -0.000 0.000 0.278 57 H C 1.388 176.678 175.328 -0.063 0.000 1.014 57 H CA 1.231 57.273 56.048 -0.010 0.000 1.211 57 H CB -0.753 29.074 29.762 0.108 0.000 1.365 57 H HN 0.413 nan 8.280 nan 0.000 0.594 58 c N 1.694 120.047 118.600 -0.412 0.000 2.576 58 c HA 0.501 5.071 4.570 -0.000 0.000 0.267 58 c C 1.731 175.717 174.090 -0.173 0.000 1.364 58 c CA -0.021 56.127 56.329 -0.301 0.000 1.723 58 c CB -1.293 41.010 42.510 -0.346 0.000 1.778 58 c HN 0.696 nan 8.230 nan 0.000 0.572 59 A N 0.756 123.479 122.820 -0.162 0.000 2.466 59 A HA 0.533 4.853 4.320 -0.000 0.000 0.238 59 A C 0.679 178.215 177.584 -0.081 0.000 1.074 59 A CA 1.000 52.961 52.037 -0.126 0.000 0.774 59 A CB -0.047 18.863 19.000 -0.151 0.000 1.015 59 A HN 0.603 nan 8.150 nan 0.000 0.498 60 G N 0.334 109.090 108.800 -0.073 0.000 2.782 60 G HA2 0.516 4.476 3.960 -0.000 0.000 0.304 60 G HA3 0.516 4.476 3.960 -0.000 0.000 0.304 60 G C -0.435 174.435 174.900 -0.052 0.000 1.315 60 G CA -0.687 44.382 45.100 -0.053 0.000 0.791 60 G HN 0.698 nan 8.290 nan 0.000 0.519 64 I N 0.974 121.506 120.570 -0.064 0.000 2.686 64 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 64 I C -0.871 175.209 176.117 -0.063 0.000 1.114 64 I CA -0.549 60.711 61.300 -0.067 0.000 1.038 64 I CB 2.840 40.793 38.000 -0.079 0.000 1.238 64 I HN 0.760 nan 8.210 nan 0.000 0.420 65 T N 4.481 118.997 114.554 -0.062 0.000 2.792 65 T HA 0.485 4.834 4.350 -0.000 0.000 0.280 65 T C -0.449 174.211 174.700 -0.067 0.000 0.990 65 T CA -0.435 61.632 62.100 -0.056 0.000 0.960 65 T CB 1.887 70.731 68.868 -0.040 0.000 0.939 65 T HN 0.140 nan 8.240 nan 0.000 0.439 66 V N 3.468 123.343 119.914 -0.065 0.000 2.532 66 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 66 V C 0.172 176.216 176.094 -0.085 0.000 1.041 66 V CA -0.453 61.808 62.300 -0.065 0.000 0.926 66 V CB 1.953 33.748 31.823 -0.048 0.000 0.992 66 V HN 0.984 nan 8.190 nan 0.000 0.457 67 T N 6.524 121.008 114.554 -0.116 0.000 2.864 67 T HA 0.599 4.949 4.350 -0.000 0.000 0.299 67 T C -0.461 174.119 174.700 -0.200 0.000 1.011 67 T CA -0.255 61.699 62.100 -0.244 0.000 0.975 67 T CB 0.621 69.191 68.868 -0.495 0.000 0.962 67 T HN 0.316 nan 8.240 nan 0.000 0.448 68 L N 1.411 122.562 121.223 -0.120 0.000 2.358 68 L HA 0.728 5.067 4.340 -0.000 0.000 0.268 68 L C 1.386 178.254 176.870 -0.003 0.000 1.032 68 L CA -0.824 54.009 54.840 -0.012 0.000 0.805 68 L CB 1.060 43.144 42.059 0.043 0.000 1.253 68 L HN 0.874 nan 8.230 nan 0.000 0.452 69 G N 0.789 109.653 108.800 0.107 0.000 2.143 69 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 69 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 69 G C 0.118 175.231 174.900 0.355 0.000 0.991 69 G CA 0.149 45.367 45.100 0.197 0.000 0.689 69 G HN 0.932 nan 8.290 nan 0.000 0.522 70 A N -1.263 121.685 122.820 0.214 0.000 2.282 70 A HA 0.876 5.196 4.320 -0.000 0.000 0.319 70 A C 0.392 178.266 177.584 0.483 0.000 1.121 70 A CA 0.768 52.967 52.037 0.271 0.000 0.836 70 A CB 1.213 20.001 19.000 -0.354 0.000 1.146 70 A HN 0.973 nan 8.150 nan 0.000 0.494 71 H N 0.675 119.959 119.070 0.357 0.000 2.258 71 H HA 0.226 4.782 4.556 -0.000 0.000 0.185 71 H C 0.164 175.699 175.328 0.346 0.000 0.986 71 H CA 0.502 56.703 56.048 0.255 0.000 1.166 71 H CB 0.317 30.038 29.762 -0.069 0.000 1.161 71 H HN 0.566 nan 8.280 nan 0.000 0.420 72 N N 1.719 120.582 118.700 0.272 0.000 2.469 72 N HA 0.060 4.800 4.740 -0.000 0.000 0.239 72 N C 0.424 176.050 175.510 0.192 0.000 1.053 72 N CA -0.036 53.109 53.050 0.158 0.000 0.937 72 N CB 0.511 39.099 38.487 0.169 0.000 1.163 72 N HN 0.512 nan 8.380 nan 0.000 0.509 73 I N 1.639 122.192 120.570 -0.028 0.000 3.241 73 I HA -0.062 4.108 4.170 -0.000 0.000 0.280 73 I C 1.824 177.984 176.117 0.071 0.000 1.320 73 I CA 0.799 61.993 61.300 -0.176 0.000 1.413 73 I CB -1.182 36.200 38.000 -1.030 0.000 1.060 73 I HN 0.449 nan 8.210 nan 0.000 0.500 74 T N -1.594 112.996 114.554 0.060 0.000 3.067 74 T HA 0.139 4.488 4.350 -0.000 0.000 0.257 74 T C 0.648 175.366 174.700 0.029 0.000 1.105 74 T CA 0.233 62.358 62.100 0.043 0.000 1.104 74 T CB -0.404 68.464 68.868 -0.000 0.000 0.925 74 T HN 0.737 nan 8.240 nan 0.000 0.498 78 E N 1.996 121.494 120.200 -1.171 0.000 4.231 78 E HA 0.163 4.513 4.350 -0.000 0.000 0.202 78 E C 0.654 177.115 176.600 -0.231 0.000 1.161 78 E CA 0.346 56.473 56.400 -0.456 0.000 0.821 78 E CB -0.026 29.540 29.700 -0.222 0.000 2.683 78 E HN 0.697 nan 8.360 nan 0.000 0.517 79 T N -2.067 112.507 114.554 0.034 0.000 9.309 79 T HA -0.296 4.054 4.350 -0.000 0.000 0.417 79 T C 0.114 174.949 174.700 0.226 0.000 1.454 79 T CA 1.768 63.897 62.100 0.048 0.000 2.462 79 T CB -2.066 66.723 68.868 -0.131 0.000 2.976 79 T HN 0.358 nan 8.240 nan 0.000 1.235 80 W N 2.599 123.897 121.300 -0.003 0.000 2.231 80 W HA 0.547 5.207 4.660 -0.000 0.000 0.341 80 W C 0.894 177.413 176.519 0.000 0.000 1.298 80 W CA -0.354 56.995 57.345 0.006 0.000 1.266 80 W CB -0.002 29.456 29.460 -0.004 0.000 1.172 80 W HN 0.436 nan 8.180 nan 0.000 0.568 81 Q N 2.619 122.512 119.800 0.155 0.000 2.650 81 Q HA 0.158 4.498 4.340 -0.000 0.000 0.239 81 Q C -0.702 175.305 176.000 0.011 0.000 0.893 81 Q CA -0.578 55.273 55.803 0.079 0.000 0.755 81 Q CB 1.355 30.125 28.738 0.052 0.000 1.349 81 Q HN 0.296 nan 8.270 nan 0.000 0.461 82 K N 3.264 123.680 120.400 0.027 0.000 2.285 82 K HA 0.461 4.781 4.320 -0.000 0.000 0.286 82 K C -0.545 176.047 176.600 -0.012 0.000 1.072 82 K CA -0.060 56.215 56.287 -0.020 0.000 0.913 82 K CB 1.004 33.512 32.500 0.012 0.000 1.067 82 K HN 0.359 nan 8.250 nan 0.000 0.479 83 L N 1.932 123.135 121.223 -0.032 0.000 2.342 83 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 83 L C 0.176 177.020 176.870 -0.044 0.000 1.008 83 L CA -0.947 53.874 54.840 -0.033 0.000 0.818 83 L CB 1.898 43.935 42.059 -0.036 0.000 1.296 83 L HN 0.640 nan 8.230 nan 0.000 0.427 84 E N 1.375 121.548 120.200 -0.044 0.000 2.338 84 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 84 E C -1.372 175.186 176.600 -0.070 0.000 1.029 84 E CA -0.546 55.823 56.400 -0.051 0.000 0.872 84 E CB 1.572 31.246 29.700 -0.044 0.000 1.015 84 E HN 0.293 nan 8.360 nan 0.000 0.417 85 V N 7.257 127.126 119.914 -0.074 0.000 2.370 85 V HA 0.109 4.229 4.120 -0.000 0.000 0.279 85 V C 1.108 177.146 176.094 -0.093 0.000 1.029 85 V CA -0.205 62.040 62.300 -0.092 0.000 0.870 85 V CB 1.029 32.800 31.823 -0.088 0.000 0.984 85 V HN 0.729 nan 8.190 nan 0.000 0.451 86 I N 1.092 121.601 120.570 -0.102 0.000 3.035 86 I HA 0.398 4.568 4.170 -0.000 0.000 0.271 86 I C 0.625 176.668 176.117 -0.122 0.000 1.190 86 I CA 0.599 61.842 61.300 -0.094 0.000 1.472 86 I CB 0.240 38.194 38.000 -0.076 0.000 1.116 86 I HN 0.385 nan 8.210 nan 0.000 0.443 87 K N 1.475 121.782 120.400 -0.155 0.000 2.513 87 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 87 K C -1.440 174.931 176.600 -0.382 0.000 0.939 87 K CA -0.295 55.805 56.287 -0.312 0.000 0.793 87 K CB 2.153 34.434 32.500 -0.365 0.000 1.241 87 K HN 0.126 nan 8.250 nan 0.000 0.431 88 Q N 2.722 122.252 119.800 -0.451 0.000 2.347 88 Q HA 0.436 4.776 4.340 -0.000 0.000 0.262 88 Q C -0.989 174.764 176.000 -0.411 0.000 0.980 88 Q CA -0.478 55.149 55.803 -0.293 0.000 0.867 88 Q CB 1.073 29.705 28.738 -0.176 0.000 1.242 88 Q HN 0.369 nan 8.270 nan 0.000 0.453 89 F N 2.453 122.434 119.950 0.052 0.000 2.308 89 F HA 0.375 4.902 4.527 -0.000 0.000 0.370 89 F C 0.509 176.440 175.800 0.217 0.000 1.100 89 F CA -0.723 57.348 58.000 0.118 0.000 1.108 89 F CB 0.679 39.728 39.000 0.081 0.000 1.293 89 F HN 0.199 nan 8.300 nan 0.000 0.478 90 R N 1.094 121.744 120.500 0.250 0.000 2.457 90 R HA 0.190 4.529 4.340 -0.000 0.000 0.284 90 R C 0.080 176.502 176.300 0.203 0.000 1.024 90 R CA -0.858 55.320 56.100 0.131 0.000 1.025 90 R CB 0.910 31.164 30.300 -0.076 0.000 1.063 90 R HN 0.557 nan 8.270 nan 0.000 0.493 91 H N 3.630 122.607 119.070 -0.155 0.000 2.928 91 H HA -0.001 4.555 4.556 -0.000 0.000 0.338 91 H C -1.588 173.664 175.328 -0.127 0.000 1.047 91 H CA -1.097 54.640 56.048 -0.519 0.000 1.435 91 H CB 1.252 30.559 29.762 -0.758 0.000 1.428 91 H HN 0.290 nan 8.280 nan 0.000 0.590 92 P HA -0.140 nan 4.420 nan 0.000 0.216 92 P C 0.801 178.158 177.300 0.095 0.000 1.150 92 P CA 1.510 64.598 63.100 -0.020 0.000 0.843 92 P CB 0.363 32.010 31.700 -0.088 0.000 0.787 93 K N -2.072 118.439 120.400 0.185 0.000 2.417 93 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 93 K C 0.047 176.807 176.600 0.267 0.000 1.023 93 K CA -0.607 55.768 56.287 0.146 0.000 1.122 93 K CB -1.356 31.092 32.500 -0.087 0.000 0.850 93 K HN 0.153 nan 8.250 nan 0.000 0.521 94 Y N 1.894 122.294 120.300 0.168 0.000 2.865 94 Y HA -0.085 4.464 4.550 -0.000 0.000 0.338 94 Y C -0.187 175.780 175.900 0.111 0.000 1.269 94 Y CA 0.101 58.291 58.100 0.150 0.000 1.585 94 Y CB -0.005 38.510 38.460 0.092 0.000 1.224 94 Y HN 0.020 nan 8.280 nan 0.000 0.554 95 N N 4.501 122.960 118.700 -0.402 0.000 2.443 95 N HA 0.076 4.816 4.740 -0.000 0.000 0.269 95 N C 0.518 175.639 175.510 -0.648 0.000 0.985 95 N CA 0.308 53.086 53.050 -0.453 0.000 0.921 95 N CB 1.517 39.878 38.487 -0.211 0.000 1.195 95 N HN 0.847 nan 8.380 nan 0.000 0.492 96 T N -0.624 113.566 114.554 -0.606 0.000 3.072 96 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 96 T C 1.579 176.113 174.700 -0.277 0.000 1.127 96 T CA 1.308 63.157 62.100 -0.419 0.000 1.107 96 T CB -0.025 68.696 68.868 -0.245 0.000 0.910 96 T HN 0.413 nan 8.240 nan 0.000 0.513 97 S N 1.508 117.052 115.700 -0.261 0.000 2.468 97 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 97 S C 2.209 176.652 174.600 -0.261 0.000 1.051 97 S CA 0.693 58.762 58.200 -0.217 0.000 0.943 97 S CB -0.731 62.368 63.200 -0.167 0.000 0.810 97 S HN 0.666 nan 8.310 nan 0.000 0.509 98 T N -0.066 114.294 114.554 -0.324 0.000 3.051 98 T HA 0.355 4.705 4.350 -0.000 0.000 0.255 98 T C 0.988 175.444 174.700 -0.407 0.000 1.085 98 T CA 0.533 62.368 62.100 -0.442 0.000 1.109 98 T CB -0.759 67.670 68.868 -0.730 0.000 0.921 98 T HN 0.537 nan 8.240 nan 0.000 0.488 99 L N -0.329 120.699 121.223 -0.325 0.000 4.560 99 L HA -0.182 4.158 4.340 -0.000 0.000 0.415 99 L C 0.125 177.014 176.870 0.032 0.000 1.123 99 L CA 0.217 54.956 54.840 -0.167 0.000 0.991 99 L CB -2.858 39.049 42.059 -0.254 0.000 2.127 99 L HN 0.553 nan 8.230 nan 0.000 0.765 100 H N 0.436 119.413 119.070 -0.154 0.000 2.607 100 H HA 0.212 4.768 4.556 -0.000 0.000 0.367 100 H C 0.741 175.927 175.328 -0.236 0.000 1.181 100 H CA -0.338 55.519 56.048 -0.319 0.000 1.402 100 H CB 0.362 29.794 29.762 -0.550 0.000 1.474 100 H HN 0.140 nan 8.280 nan 0.000 0.596 101 H N 0.354 119.506 119.070 0.137 0.000 2.692 101 H HA -0.185 4.371 4.556 -0.000 0.000 0.316 101 H C -0.410 174.898 175.328 -0.033 0.000 1.176 101 H CA 0.563 56.566 56.048 -0.075 0.000 1.142 101 H CB -1.710 27.956 29.762 -0.159 0.000 1.475 101 H HN 0.628 nan 8.280 nan 0.000 0.423 102 D N 0.955 121.407 120.400 0.087 0.000 2.619 102 D HA 0.399 5.039 4.640 -0.000 0.000 0.224 102 D C 0.179 176.459 176.300 -0.034 0.000 1.133 102 D CA -0.145 53.956 54.000 0.169 0.000 1.017 102 D CB -0.379 40.579 40.800 0.263 0.000 1.077 102 D HN 0.539 nan 8.370 nan 0.000 0.503 103 I N 2.282 122.766 120.570 -0.144 0.000 2.656 103 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 103 I C -1.679 174.431 176.117 -0.011 0.000 1.144 103 I CA -0.961 60.257 61.300 -0.136 0.000 1.038 103 I CB 1.633 39.436 38.000 -0.328 0.000 1.244 103 I HN 0.166 nan 8.210 nan 0.000 0.420 104 M N 7.967 127.622 119.600 0.092 0.000 2.433 104 M HA 0.532 5.012 4.480 -0.000 0.000 0.290 104 M C -2.275 174.144 176.300 0.199 0.000 1.173 104 M CA -0.579 54.836 55.300 0.192 0.000 0.905 104 M CB 2.276 34.887 32.600 0.020 0.000 1.692 104 M HN 0.516 nan 8.290 nan 0.000 0.462 105 L N 5.132 126.524 121.223 0.282 0.000 2.307 105 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 105 L C -1.341 175.713 176.870 0.306 0.000 1.023 105 L CA -0.753 54.203 54.840 0.193 0.000 0.810 105 L CB 1.873 43.948 42.059 0.026 0.000 1.231 105 L HN 0.698 nan 8.230 nan 0.000 0.423 106 L N 4.185 125.531 121.223 0.206 0.000 2.305 106 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 106 L C -0.224 176.632 176.870 -0.022 0.000 1.013 106 L CA -0.549 54.356 54.840 0.108 0.000 0.819 106 L CB 1.793 43.851 42.059 -0.002 0.000 1.227 106 L HN 0.504 nan 8.230 nan 0.000 0.417 107 K N 4.339 124.672 120.400 -0.111 0.000 2.201 107 K HA 0.552 4.871 4.320 -0.000 0.000 0.278 107 K C -0.799 175.567 176.600 -0.389 0.000 1.027 107 K CA -0.559 55.334 56.287 -0.658 0.000 0.909 107 K CB 0.973 33.214 32.500 -0.431 0.000 1.062 107 K HN 0.530 nan 8.250 nan 0.000 0.465 108 L N 3.909 124.875 121.223 -0.429 0.000 2.399 108 L HA 0.182 4.521 4.340 -0.000 0.000 0.266 108 L C 1.410 178.171 176.870 -0.181 0.000 1.114 108 L CA -0.620 54.082 54.840 -0.230 0.000 0.804 108 L CB 0.976 42.930 42.059 -0.174 0.000 1.146 108 L HN 0.734 nan 8.230 nan 0.000 0.451 109 K N 1.790 122.120 120.400 -0.116 0.000 1.991 109 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 109 K C 0.469 177.024 176.600 -0.074 0.000 1.049 109 K CA 1.594 57.831 56.287 -0.083 0.000 0.932 109 K CB 0.110 32.575 32.500 -0.059 0.000 0.717 109 K HN 0.739 nan 8.250 nan 0.000 0.441 110 E N -0.894 119.267 120.200 -0.065 0.000 2.355 110 E HA 0.319 4.669 4.350 -0.000 0.000 0.261 110 E C -0.996 175.573 176.600 -0.052 0.000 0.943 110 E CA -1.122 55.249 56.400 -0.047 0.000 0.806 110 E CB 1.185 30.868 29.700 -0.028 0.000 1.286 110 E HN -0.132 nan 8.360 nan 0.000 0.424 111 K N 0.334 120.716 120.400 -0.031 0.000 2.174 111 K HA 0.486 4.805 4.320 -0.000 0.000 0.275 111 K C -0.266 176.331 176.600 -0.005 0.000 1.015 111 K CA -0.574 55.702 56.287 -0.019 0.000 0.933 111 K CB 1.538 34.037 32.500 -0.000 0.000 1.025 111 K HN 0.589 nan 8.250 nan 0.000 0.463 112 A N 1.787 124.609 122.820 0.004 0.000 2.327 112 A HA 0.231 4.551 4.320 -0.000 0.000 0.255 112 A C -0.166 177.433 177.584 0.025 0.000 1.099 112 A CA -0.265 51.782 52.037 0.017 0.000 0.801 112 A CB 0.422 19.439 19.000 0.028 0.000 1.062 112 A HN 0.631 nan 8.150 nan 0.000 0.496 113 S N -0.181 115.537 115.700 0.029 0.000 2.554 113 S HA 0.466 4.935 4.470 -0.000 0.000 0.278 113 S C -0.265 174.357 174.600 0.037 0.000 1.242 113 S CA -0.390 57.827 58.200 0.029 0.000 1.051 113 S CB 0.590 63.805 63.200 0.025 0.000 0.986 113 S HN 0.465 nan 8.310 nan 0.000 0.502 114 L N 3.963 125.208 121.223 0.037 0.000 2.325 114 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 114 L C 0.882 177.774 176.870 0.036 0.000 1.089 114 L CA -0.293 54.574 54.840 0.044 0.000 0.836 114 L CB -0.021 42.065 42.059 0.045 0.000 1.184 114 L HN 0.745 nan 8.230 nan 0.000 0.444 115 T N -0.963 113.613 114.554 0.037 0.000 2.742 115 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 115 T C 1.002 175.716 174.700 0.023 0.000 1.025 115 T CA -0.916 61.196 62.100 0.021 0.000 1.020 115 T CB 1.090 69.963 68.868 0.008 0.000 1.317 115 T HN 0.345 nan 8.240 nan 0.000 0.538 116 L N 0.165 121.391 121.223 0.005 0.000 2.201 116 L HA 0.153 4.493 4.340 -0.000 0.000 0.212 116 L C 2.831 179.708 176.870 0.013 0.000 1.105 116 L CA 1.410 56.257 54.840 0.011 0.000 0.775 116 L CB -0.641 41.417 42.059 -0.002 0.000 0.913 116 L HN 0.893 nan 8.230 nan 0.000 0.440 117 A N -1.033 121.771 122.820 -0.027 0.000 2.267 117 A HA 0.318 4.637 4.320 -0.000 0.000 0.213 117 A C 0.598 178.216 177.584 0.057 0.000 1.192 117 A CA 0.181 52.203 52.037 -0.025 0.000 0.851 117 A CB 0.342 19.187 19.000 -0.259 0.000 0.881 117 A HN 0.115 nan 8.150 nan 0.000 0.494 118 V N -0.361 119.586 119.914 0.055 0.000 2.524 118 V HA 0.695 4.815 4.120 -0.000 0.000 0.297 118 V C 0.171 176.320 176.094 0.093 0.000 1.035 118 V CA 0.100 62.449 62.300 0.082 0.000 0.867 118 V CB 1.238 33.104 31.823 0.072 0.000 1.004 118 V HN 0.516 nan 8.190 nan 0.000 0.426 119 G N 2.375 111.253 108.800 0.130 0.000 2.645 119 G HA2 0.744 4.704 3.960 -0.000 0.000 0.292 119 G HA3 0.744 4.704 3.960 -0.000 0.000 0.292 119 G C -0.601 174.426 174.900 0.212 0.000 1.415 119 G CA -0.021 45.168 45.100 0.148 0.000 0.785 119 G HN 0.722 nan 8.290 nan 0.000 0.483 120 T N -2.085 112.587 114.554 0.196 0.000 2.934 120 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 120 T C -0.683 174.163 174.700 0.242 0.000 1.005 120 T CA -0.618 61.611 62.100 0.216 0.000 1.041 120 T CB 1.858 70.815 68.868 0.148 0.000 1.042 120 T HN 0.821 nan 8.240 nan 0.000 0.505 121 L N 3.383 124.743 121.223 0.228 0.000 2.337 121 L HA 0.438 4.777 4.340 -0.000 0.000 0.269 121 L C -2.416 174.560 176.870 0.177 0.000 1.018 121 L CA -2.333 52.581 54.840 0.125 0.000 0.876 121 L CB 1.039 43.026 42.059 -0.120 0.000 1.236 121 L HN 0.498 nan 8.230 nan 0.000 0.436 122 P HA -0.050 nan 4.420 nan 0.000 0.257 122 P C -0.314 177.134 177.300 0.248 0.000 1.189 122 P CA -0.080 63.137 63.100 0.195 0.000 0.780 122 P CB -0.064 31.705 31.700 0.114 0.000 0.772 123 F N 6.392 126.380 119.950 0.064 0.000 2.650 123 F HA 0.219 4.746 4.527 -0.000 0.000 0.338 123 F C -1.309 174.515 175.800 0.040 0.000 1.311 123 F CA -3.221 54.829 58.000 0.084 0.000 1.106 123 F CB -1.667 37.388 39.000 0.092 0.000 1.500 123 F HN 0.242 nan 8.300 nan 0.000 0.670 124 P HA -0.241 nan 4.420 nan 0.000 0.288 124 P C -0.547 176.613 177.300 -0.232 0.000 1.836 124 P CA 1.315 64.335 63.100 -0.133 0.000 1.644 124 P CB -0.111 31.548 31.700 -0.069 0.000 0.363 125 S N -2.799 112.800 115.700 -0.168 0.000 2.317 125 S HA 0.238 4.708 4.470 -0.000 0.000 0.208 125 S C -0.533 173.984 174.600 -0.138 0.000 0.849 125 S CA -1.002 57.095 58.200 -0.171 0.000 1.042 125 S CB -0.426 62.688 63.200 -0.142 0.000 1.316 125 S HN 0.603 nan 8.310 nan 0.000 0.386 126 Q N 2.424 122.128 119.800 -0.159 0.000 2.274 126 Q HA 0.514 4.854 4.340 -0.000 0.000 0.256 126 Q C 0.275 176.153 176.000 -0.202 0.000 0.927 126 Q CA -0.915 54.790 55.803 -0.165 0.000 0.939 126 Q CB 1.514 30.144 28.738 -0.180 0.000 1.201 126 Q HN 0.579 nan 8.270 nan 0.000 0.426 127 K N 1.780 122.087 120.400 -0.155 0.000 2.103 127 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 127 K C 0.086 176.574 176.600 -0.186 0.000 1.052 127 K CA 0.836 57.036 56.287 -0.145 0.000 0.945 127 K CB 0.213 32.658 32.500 -0.091 0.000 0.722 127 K HN 0.614 nan 8.250 nan 0.000 0.443 128 N N -0.267 118.319 118.700 -0.191 0.000 2.277 128 N HA 0.216 4.956 4.740 -0.000 0.000 0.286 128 N C -0.991 174.405 175.510 -0.191 0.000 1.140 128 N CA -0.598 52.338 53.050 -0.189 0.000 0.799 128 N CB 1.186 39.641 38.487 -0.053 0.000 1.596 128 N HN -0.184 nan 8.380 nan 0.000 0.473 129 F N 0.455 120.405 119.950 -0.001 0.000 2.553 129 F HA 0.032 4.559 4.527 -0.000 0.000 0.356 129 F C 1.396 177.201 175.800 0.008 0.000 1.142 129 F CA -0.316 57.685 58.000 0.002 0.000 1.322 129 F CB 0.438 39.440 39.000 0.003 0.000 1.126 129 F HN 0.037 nan 8.300 nan 0.000 0.599 130 V N 6.812 126.850 119.914 0.206 0.000 2.425 130 V HA 0.160 4.280 4.120 -0.000 0.000 0.276 130 V C -1.767 174.394 176.094 0.112 0.000 1.017 130 V CA -1.598 60.769 62.300 0.113 0.000 1.062 130 V CB 0.042 31.909 31.823 0.073 0.000 0.997 130 V HN 0.538 nan 8.190 nan 0.000 0.476 131 P HA 0.288 nan 4.420 nan 0.000 0.271 131 P C -2.685 174.646 177.300 0.052 0.000 1.226 131 P CA -1.344 61.800 63.100 0.074 0.000 0.765 131 P CB 0.474 32.208 31.700 0.057 0.000 0.835 132 P HA 0.019 nan 4.420 nan 0.000 0.269 132 P C 1.180 178.491 177.300 0.017 0.000 1.211 132 P CA 1.316 64.435 63.100 0.031 0.000 0.781 132 P CB -0.033 31.684 31.700 0.029 0.000 0.877 133 G N -0.063 108.741 108.800 0.005 0.000 2.254 133 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.225 133 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.225 133 G C 0.356 175.255 174.900 -0.001 0.000 1.003 133 G CA -0.096 45.004 45.100 0.001 0.000 0.622 133 G HN 0.704 nan 8.290 nan 0.000 0.507 134 R N 1.285 121.786 120.500 0.001 0.000 2.438 134 R HA 0.650 4.990 4.340 -0.000 0.000 0.287 134 R C 0.652 176.943 176.300 -0.016 0.000 1.077 134 R CA -0.228 55.871 56.100 -0.003 0.000 1.034 134 R CB 0.158 30.460 30.300 0.004 0.000 0.993 134 R HN 0.126 nan 8.270 nan 0.000 0.459 135 M N 3.657 123.247 119.600 -0.016 0.000 2.233 135 M HA 0.309 4.789 4.480 -0.000 0.000 0.355 135 M C -0.518 175.763 176.300 -0.031 0.000 1.191 135 M CA -0.321 54.964 55.300 -0.025 0.000 1.101 135 M CB 0.948 33.539 32.600 -0.016 0.000 1.592 135 M HN 0.648 nan 8.290 nan 0.000 0.461 136 c N 2.144 120.714 118.600 -0.050 0.000 3.161 136 c HA 0.850 5.420 4.570 -0.000 0.000 0.330 136 c C -0.225 173.833 174.090 -0.054 0.000 1.396 136 c CA -0.986 55.308 56.329 -0.057 0.000 1.536 136 c CB 2.794 45.249 42.510 -0.092 0.000 1.978 136 c HN 0.949 nan 8.230 nan 0.000 0.454 137 R N 0.104 120.578 120.500 -0.044 0.000 2.725 137 R HA 0.903 5.243 4.340 -0.000 0.000 0.277 137 R C -1.878 174.419 176.300 -0.007 0.000 0.987 137 R CA -0.537 55.550 56.100 -0.021 0.000 0.901 137 R CB 1.682 31.982 30.300 0.001 0.000 1.207 137 R HN 0.512 nan 8.270 nan 0.000 0.463 138 V N 0.779 120.707 119.914 0.023 0.000 2.789 138 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 138 V C -1.057 175.064 176.094 0.046 0.000 1.073 138 V CA -0.487 61.855 62.300 0.071 0.000 0.921 138 V CB 1.838 33.767 31.823 0.178 0.000 1.009 138 V HN 1.094 nan 8.190 nan 0.000 0.426 139 A N 3.995 126.830 122.820 0.025 0.000 2.386 139 A HA 1.097 5.417 4.320 -0.000 0.000 0.308 139 A C 0.104 177.621 177.584 -0.111 0.000 1.128 139 A CA -0.089 51.904 52.037 -0.074 0.000 0.789 139 A CB 1.873 20.799 19.000 -0.123 0.000 1.325 139 A HN 2.214 nan 8.150 nan 0.000 0.437 140 G N -1.695 106.934 108.800 -0.285 0.000 2.322 140 G HA2 0.394 4.354 3.960 -0.000 0.000 0.295 140 G HA3 0.394 4.354 3.960 -0.000 0.000 0.295 140 G C -0.931 173.767 174.900 -0.338 0.000 1.369 140 G CA -0.513 44.444 45.100 -0.238 0.000 0.821 140 G HN 0.712 nan 8.290 nan 0.000 0.536 141 W N 0.926 122.383 121.300 0.261 0.000 2.966 141 W HA 0.384 5.043 4.660 -0.000 0.000 0.406 141 W C 1.069 177.842 176.519 0.423 0.000 1.027 141 W CA -0.160 57.354 57.345 0.282 0.000 1.930 141 W CB 1.025 30.686 29.460 0.335 0.000 1.144 141 W HN 0.817 nan 8.180 nan 0.000 0.626 142 G N 1.356 110.463 108.800 0.512 0.000 2.634 142 G HA2 0.231 4.191 3.960 -0.000 0.000 0.255 142 G HA3 0.231 4.191 3.960 -0.000 0.000 0.255 142 G C 0.364 175.485 174.900 0.367 0.000 1.205 142 G CA -0.561 44.805 45.100 0.443 0.000 0.884 142 G HN 0.012 nan 8.290 nan 0.000 0.549 143 R N -1.141 119.572 120.500 0.354 0.000 2.705 143 R HA 0.044 4.384 4.340 -0.000 0.000 0.264 143 R C 1.394 177.886 176.300 0.320 0.000 0.988 143 R CA 1.110 57.413 56.100 0.338 0.000 1.103 143 R CB 0.126 30.654 30.300 0.379 0.000 0.950 143 R HN 0.664 nan 8.270 nan 0.000 0.427 144 T N -1.971 112.721 114.554 0.230 0.000 3.092 144 T HA 0.332 4.682 4.350 -0.000 0.000 0.258 144 T C 0.574 175.327 174.700 0.088 0.000 1.031 144 T CA 0.018 62.205 62.100 0.144 0.000 0.925 144 T CB 0.707 69.635 68.868 0.100 0.000 1.036 144 T HN 0.726 nan 8.240 nan 0.000 0.544 145 G N -0.138 108.737 108.800 0.125 0.000 2.506 145 G HA2 0.443 4.403 3.960 -0.000 0.000 0.292 145 G HA3 0.443 4.403 3.960 -0.000 0.000 0.292 145 G C 0.157 175.118 174.900 0.103 0.000 1.425 145 G CA -0.181 44.926 45.100 0.012 0.000 0.788 145 G HN -0.073 nan 8.290 nan 0.000 0.490 146 V N 0.101 120.016 119.914 0.002 0.000 2.261 146 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 146 V C 2.319 178.564 176.094 0.252 0.000 1.047 146 V CA 1.716 64.131 62.300 0.192 0.000 1.015 146 V CB -0.615 31.255 31.823 0.079 0.000 0.642 146 V HN 0.488 nan 8.190 nan 0.000 0.446 147 L N -0.685 120.625 121.223 0.145 0.000 2.700 147 L HA 0.178 4.518 4.340 -0.000 0.000 0.234 147 L C 0.945 177.887 176.870 0.120 0.000 1.156 147 L CA -0.055 54.859 54.840 0.124 0.000 0.946 147 L CB -0.134 41.974 42.059 0.083 0.000 1.216 147 L HN 0.201 nan 8.230 nan 0.000 0.493 151 G N -0.059 108.870 108.800 0.215 0.000 2.544 151 G HA2 0.428 4.387 3.960 -0.000 0.000 0.242 151 G HA3 0.428 4.387 3.960 -0.000 0.000 0.242 151 G C -0.009 174.991 174.900 0.168 0.000 1.247 151 G CA 0.129 45.396 45.100 0.278 0.000 0.840 151 G HN 0.576 nan 8.290 nan 0.000 0.578 152 S N -0.236 115.591 115.700 0.211 0.000 2.565 152 S HA 0.148 4.618 4.470 -0.000 0.000 0.274 152 S C 0.936 175.632 174.600 0.160 0.000 1.309 152 S CA -0.614 57.679 58.200 0.156 0.000 1.043 152 S CB 0.875 64.156 63.200 0.135 0.000 0.939 152 S HN 0.526 nan 8.310 nan 0.000 0.504 153 D N 1.852 122.308 120.400 0.093 0.000 2.149 153 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 153 D C 0.987 177.364 176.300 0.128 0.000 0.972 153 D CA 1.098 55.135 54.000 0.062 0.000 0.835 153 D CB -0.164 40.653 40.800 0.029 0.000 0.966 153 D HN 0.728 nan 8.370 nan 0.000 0.476 154 T N -1.058 113.538 114.554 0.069 0.000 2.925 154 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 154 T C 0.048 174.607 174.700 -0.234 0.000 1.021 154 T CA -1.006 61.021 62.100 -0.122 0.000 1.042 154 T CB 2.127 70.825 68.868 -0.285 0.000 1.037 154 T HN -0.149 nan 8.240 nan 0.000 0.481 155 L N 3.038 123.958 121.223 -0.506 0.000 2.597 155 L HA 0.194 4.534 4.340 -0.000 0.000 0.271 155 L C 0.262 176.865 176.870 -0.446 0.000 1.157 155 L CA 0.614 54.963 54.840 -0.819 0.000 0.928 155 L CB -0.341 41.338 42.059 -0.633 0.000 1.216 155 L HN 0.608 nan 8.230 nan 0.000 0.481 156 Q N 4.425 124.000 119.800 -0.375 0.000 2.212 156 Q HA 0.450 4.790 4.340 -0.000 0.000 0.238 156 Q C -0.662 175.251 176.000 -0.145 0.000 0.955 156 Q CA -0.375 55.324 55.803 -0.172 0.000 0.906 156 Q CB 1.829 30.516 28.738 -0.085 0.000 1.215 156 Q HN 0.729 nan 8.270 nan 0.000 0.478 157 E N -0.158 120.001 120.200 -0.068 0.000 2.343 157 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 157 E C -1.970 174.625 176.600 -0.009 0.000 0.910 157 E CA -0.600 55.776 56.400 -0.040 0.000 0.757 157 E CB 2.162 31.840 29.700 -0.037 0.000 1.218 157 E HN 0.275 nan 8.360 nan 0.000 0.435 158 V N 3.042 122.958 119.914 0.005 0.000 3.087 158 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 158 V C -1.590 174.508 176.094 0.007 0.000 1.187 158 V CA -0.746 61.560 62.300 0.010 0.000 0.999 158 V CB 2.279 34.115 31.823 0.022 0.000 1.049 158 V HN 0.730 nan 8.190 nan 0.000 0.431 159 K N 4.475 124.876 120.400 0.001 0.000 2.234 159 K HA 0.688 5.008 4.320 -0.000 0.000 0.277 159 K C -1.315 175.277 176.600 -0.013 0.000 1.038 159 K CA -0.330 55.952 56.287 -0.008 0.000 0.888 159 K CB 1.024 33.521 32.500 -0.006 0.000 1.091 159 K HN 0.537 nan 8.250 nan 0.000 0.467 160 L N 2.913 124.117 121.223 -0.032 0.000 2.354 160 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 160 L C -0.106 176.729 176.870 -0.058 0.000 1.005 160 L CA -1.108 53.706 54.840 -0.042 0.000 0.819 160 L CB 1.997 44.020 42.059 -0.060 0.000 1.311 160 L HN 0.488 nan 8.230 nan 0.000 0.423 161 R N 1.738 122.212 120.500 -0.044 0.000 2.308 161 R HA 0.387 4.726 4.340 -0.000 0.000 0.305 161 R C -0.818 175.450 176.300 -0.053 0.000 1.053 161 R CA -0.791 55.285 56.100 -0.040 0.000 0.957 161 R CB 1.026 31.313 30.300 -0.022 0.000 1.022 161 R HN 0.440 nan 8.270 nan 0.000 0.461 162 L N 5.437 126.629 121.223 -0.051 0.000 2.418 162 L HA 0.171 4.510 4.340 -0.000 0.000 0.274 162 L C -0.452 176.409 176.870 -0.015 0.000 1.135 162 L CA 0.653 55.466 54.840 -0.045 0.000 0.870 162 L CB 0.869 42.913 42.059 -0.026 0.000 1.154 162 L HN 0.658 nan 8.230 nan 0.000 0.462 163 M N 2.936 122.530 119.600 -0.011 0.000 2.471 163 M HA 0.307 4.787 4.480 -0.000 0.000 0.309 163 M C -0.106 176.197 176.300 0.005 0.000 1.186 163 M CA -0.531 54.765 55.300 -0.007 0.000 1.008 163 M CB 0.801 33.391 32.600 -0.017 0.000 1.551 163 M HN 0.499 nan 8.290 nan 0.000 0.477 164 D N 3.119 123.510 120.400 -0.014 0.000 2.372 164 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 164 D C -1.439 174.832 176.300 -0.048 0.000 1.121 164 D CA -0.901 53.080 54.000 -0.032 0.000 0.898 164 D CB 0.912 41.685 40.800 -0.045 0.000 1.202 164 D HN 0.303 nan 8.370 nan 0.000 0.428 165 P HA -0.206 nan 4.420 nan 0.000 0.218 165 P C 0.919 178.175 177.300 -0.074 0.000 1.146 165 P CA 1.373 64.486 63.100 0.020 0.000 0.813 165 P CB 0.428 32.095 31.700 -0.054 0.000 0.778 166 Q N 0.465 120.224 119.800 -0.069 0.000 2.181 166 Q HA -0.084 4.256 4.340 -0.000 0.000 0.205 166 Q C 2.482 178.445 176.000 -0.062 0.000 0.980 166 Q CA 2.000 57.773 55.803 -0.050 0.000 0.862 166 Q CB -1.404 27.311 28.738 -0.037 0.000 0.905 166 Q HN 0.271 nan 8.270 nan 0.000 0.429 167 A N -0.731 122.044 122.820 -0.074 0.000 2.076 167 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 167 A C 1.629 179.201 177.584 -0.019 0.000 1.160 167 A CA 1.215 53.230 52.037 -0.037 0.000 0.653 167 A CB -0.482 18.500 19.000 -0.030 0.000 0.801 167 A HN 0.494 nan 8.150 nan 0.000 0.455 168 c N -0.323 118.129 118.600 -0.247 0.000 2.778 168 c HA 0.396 4.966 4.570 -0.000 0.000 0.294 168 c C 1.567 175.446 174.090 -0.351 0.000 1.331 168 c CA -0.414 55.669 56.329 -0.411 0.000 1.741 168 c CB -2.056 39.758 42.510 -1.160 0.000 2.106 168 c HN 0.609 nan 8.230 nan 0.000 0.603 173 F N 4.881 124.629 119.950 -0.338 0.000 2.566 173 F HA 0.384 4.911 4.527 -0.000 0.000 0.349 173 F C 1.643 177.484 175.800 0.069 0.000 1.245 173 F CA -0.438 57.513 58.000 -0.082 0.000 1.169 173 F CB 0.619 39.616 39.000 -0.003 0.000 1.470 173 F HN -0.107 nan 8.300 nan 0.000 0.634 174 R N 0.808 121.412 120.500 0.174 0.000 2.244 174 R HA -0.185 4.155 4.340 -0.000 0.000 0.252 174 R C 0.493 176.893 176.300 0.166 0.000 1.177 174 R CA 1.159 57.342 56.100 0.137 0.000 1.004 174 R CB -0.194 30.150 30.300 0.073 0.000 0.873 174 R HN 0.536 nan 8.270 nan 0.000 0.469 175 D N -0.990 119.538 120.400 0.214 0.000 2.431 175 D HA 0.034 4.674 4.640 -0.000 0.000 0.213 175 D C 0.440 176.973 176.300 0.387 0.000 1.130 175 D CA -0.299 53.823 54.000 0.204 0.000 0.834 175 D CB -0.043 40.754 40.800 -0.005 0.000 0.985 175 D HN 0.009 nan 8.370 nan 0.000 0.504 176 F N 0.895 120.989 119.950 0.241 0.000 2.313 176 F HA 0.029 4.556 4.527 -0.000 0.000 0.288 176 F C 1.840 177.697 175.800 0.096 0.000 1.274 176 F CA 0.559 58.668 58.000 0.182 0.000 1.241 176 F CB 0.746 39.843 39.000 0.161 0.000 1.409 176 F HN -0.147 nan 8.300 nan 0.000 0.511 177 H N -0.175 118.497 119.070 -0.663 0.000 2.408 177 H HA 0.221 4.777 4.556 -0.000 0.000 0.271 177 H C 1.599 176.712 175.328 -0.359 0.000 0.957 177 H CA 1.123 56.951 56.048 -0.367 0.000 1.170 177 H CB -0.232 29.469 29.762 -0.102 0.000 1.458 177 H HN 0.550 nan 8.280 nan 0.000 0.491 178 N N 0.712 119.142 118.700 -0.451 0.000 2.309 178 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 178 N C 1.556 176.694 175.510 -0.621 0.000 1.018 178 N CA 1.180 53.910 53.050 -0.534 0.000 0.876 178 N CB 0.343 38.585 38.487 -0.408 0.000 0.972 178 N HN 0.403 nan 8.380 nan 0.000 0.434 179 L N -0.238 120.606 121.223 -0.631 0.000 2.463 179 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 179 L C 0.389 177.078 176.870 -0.301 0.000 1.088 179 L CA 0.444 54.935 54.840 -0.582 0.000 0.849 179 L CB 0.120 41.786 42.059 -0.655 0.000 1.012 179 L HN 0.031 nan 8.230 nan 0.000 0.468 180 Q N -0.328 119.248 119.800 -0.373 0.000 2.544 180 Q HA 0.660 5.000 4.340 -0.000 0.000 0.291 180 Q C -1.291 174.719 176.000 0.016 0.000 1.068 180 Q CA -0.645 55.060 55.803 -0.163 0.000 0.785 180 Q CB 2.902 31.508 28.738 -0.220 0.000 1.481 180 Q HN -0.003 nan 8.270 nan 0.000 0.430 181 L N 0.091 121.436 121.223 0.204 0.000 2.334 181 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 181 L C -0.916 176.144 176.870 0.318 0.000 1.013 181 L CA -1.047 53.938 54.840 0.241 0.000 0.816 181 L CB 1.836 43.958 42.059 0.106 0.000 1.278 181 L HN 0.616 nan 8.230 nan 0.000 0.431 182 c N 3.752 122.491 118.600 0.232 0.000 2.239 182 c HA 0.688 5.258 4.570 -0.000 0.000 0.325 182 c C -0.031 174.056 174.090 -0.004 0.000 1.231 182 c CA -0.318 56.044 56.329 0.055 0.000 1.652 182 c CB -0.144 42.311 42.510 -0.091 0.000 2.284 182 c HN 0.530 nan 8.230 nan 0.000 0.499 183 V N 6.487 126.387 119.914 -0.023 0.000 2.604 183 V HA 0.965 5.085 4.120 -0.000 0.000 0.305 183 V C 0.597 176.683 176.094 -0.012 0.000 1.043 183 V CA 0.699 62.922 62.300 -0.130 0.000 0.888 183 V CB 1.046 32.540 31.823 -0.549 0.000 0.995 183 V HN 1.442 nan 8.190 nan 0.000 0.429 184 G N 3.484 112.270 108.800 -0.024 0.000 2.603 184 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 184 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 184 G C 0.135 175.050 174.900 0.025 0.000 1.286 184 G CA -0.294 44.819 45.100 0.020 0.000 0.871 184 G HN 0.748 nan 8.290 nan 0.000 0.568 185 R N -1.357 119.133 120.500 -0.016 0.000 3.890 185 R HA -0.262 4.078 4.340 -0.000 0.000 0.298 185 R C 0.658 176.949 176.300 -0.015 0.000 1.317 185 R CA 2.355 58.444 56.100 -0.018 0.000 1.112 185 R CB -0.630 29.659 30.300 -0.017 0.000 1.459 185 R HN 0.518 nan 8.270 nan 0.000 0.581 186 K N -1.418 118.976 120.400 -0.011 0.000 2.295 186 K HA 0.221 4.541 4.320 -0.000 0.000 0.239 186 K C 1.154 177.747 176.600 -0.011 0.000 0.991 186 K CA 0.062 56.343 56.287 -0.010 0.000 0.845 186 K CB 1.344 33.840 32.500 -0.006 0.000 1.197 186 K HN 0.023 nan 8.250 nan 0.000 0.441 187 T N -2.380 112.165 114.554 -0.016 0.000 3.054 187 T HA 0.138 4.488 4.350 -0.000 0.000 0.259 187 T C 0.181 174.868 174.700 -0.022 0.000 1.092 187 T CA 0.211 62.295 62.100 -0.026 0.000 1.121 187 T CB -0.075 68.771 68.868 -0.036 0.000 0.912 187 T HN 0.294 nan 8.240 nan 0.000 0.489 188 K N 1.986 122.381 120.400 -0.007 0.000 2.527 188 K HA 0.362 4.682 4.320 -0.000 0.000 0.278 188 K C 0.010 176.626 176.600 0.026 0.000 0.981 188 K CA 0.202 56.493 56.287 0.006 0.000 1.009 188 K CB 0.372 32.878 32.500 0.009 0.000 0.895 188 K HN 0.364 nan 8.250 nan 0.000 0.493 189 S N 0.043 115.773 115.700 0.050 0.000 2.701 189 S HA 0.453 4.923 4.470 -0.000 0.000 0.267 189 S C -1.949 172.743 174.600 0.153 0.000 1.034 189 S CA -0.461 57.802 58.200 0.105 0.000 0.867 189 S CB 0.407 63.665 63.200 0.096 0.000 1.123 189 S HN 0.694 nan 8.310 nan 0.000 0.470 190 A N 1.259 124.219 122.820 0.235 0.000 2.293 190 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 190 A C -0.909 176.857 177.584 0.303 0.000 1.119 190 A CA -0.276 51.907 52.037 0.242 0.000 0.823 190 A CB 0.431 19.588 19.000 0.261 0.000 1.097 190 A HN 1.117 nan 8.150 nan 0.000 0.491 191 F N 0.085 120.066 119.950 0.052 0.000 2.754 191 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 191 F C -0.249 175.564 175.800 0.022 0.000 1.156 191 F CA -1.327 56.699 58.000 0.043 0.000 0.950 191 F CB 1.297 40.336 39.000 0.064 0.000 1.388 191 F HN 0.624 nan 8.300 nan 0.000 0.485 192 K N 1.714 121.702 120.400 -0.686 0.000 2.513 192 K HA 0.273 4.593 4.320 -0.000 0.000 0.275 192 K C 0.723 177.162 176.600 -0.269 0.000 1.025 192 K CA 1.475 57.438 56.287 -0.540 0.000 1.125 192 K CB -0.664 31.389 32.500 -0.744 0.000 0.843 192 K HN 0.963 nan 8.250 nan 0.000 0.486 193 G N 3.020 111.616 108.800 -0.339 0.000 2.345 193 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 193 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 193 G C 0.584 175.384 174.900 -0.167 0.000 1.058 193 G CA 0.148 44.936 45.100 -0.519 0.000 0.632 193 G HN 0.680 nan 8.290 nan 0.000 0.508 194 D N 1.580 121.972 120.400 -0.013 0.000 2.347 194 D HA 0.155 4.795 4.640 -0.000 0.000 0.215 194 D C 1.378 177.680 176.300 0.004 0.000 0.976 194 D CA 0.905 54.941 54.000 0.060 0.000 0.884 194 D CB -0.049 40.803 40.800 0.086 0.000 0.915 194 D HN 0.409 nan 8.370 nan 0.000 0.526 195 S N -0.483 115.182 115.700 -0.059 0.000 2.599 195 S HA 0.230 4.700 4.470 -0.000 0.000 0.303 195 S C 1.602 176.162 174.600 -0.067 0.000 1.267 195 S CA 0.830 58.992 58.200 -0.063 0.000 1.055 195 S CB 0.854 64.059 63.200 0.008 0.000 0.790 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.112 110.887 108.800 -0.042 0.000 2.234 196 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.235 196 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.235 196 G C 0.427 175.435 174.900 0.181 0.000 0.997 196 G CA -0.063 45.059 45.100 0.035 0.000 0.623 196 G HN 1.156 nan 8.290 nan 0.000 0.514 197 G N 1.065 109.955 108.800 0.150 0.000 2.606 197 G HA2 0.564 4.524 3.960 -0.000 0.000 0.252 197 G HA3 0.564 4.524 3.960 -0.000 0.000 0.252 197 G C -2.105 172.861 174.900 0.111 0.000 1.206 197 G CA -0.107 45.105 45.100 0.187 0.000 0.861 197 G HN 0.404 nan 8.290 nan 0.000 0.561 198 P HA 0.337 nan 4.420 nan 0.000 0.293 198 P C -1.072 176.167 177.300 -0.102 0.000 1.291 198 P CA -0.755 62.128 63.100 -0.361 0.000 0.867 198 P CB 2.228 33.209 31.700 -1.198 0.000 1.074 199 L N 3.944 125.143 121.223 -0.040 0.000 2.272 199 L HA 0.415 4.754 4.340 -0.000 0.000 0.289 199 L C -1.147 175.661 176.870 -0.104 0.000 1.032 199 L CA -0.410 54.403 54.840 -0.046 0.000 0.810 199 L CB 0.311 42.291 42.059 -0.133 0.000 1.205 199 L HN 0.153 nan 8.230 nan 0.000 0.422 200 L N 5.616 126.787 121.223 -0.088 0.000 2.313 200 L HA 0.525 4.864 4.340 -0.000 0.000 0.283 200 L C -0.756 176.083 176.870 -0.052 0.000 1.013 200 L CA 0.046 54.837 54.840 -0.081 0.000 0.816 200 L CB 1.568 43.587 42.059 -0.067 0.000 1.236 200 L HN 0.619 nan 8.230 nan 0.000 0.419 201 c N 3.222 121.796 118.600 -0.044 0.000 2.379 201 c HA 0.901 5.471 4.570 -0.000 0.000 0.323 201 c C 0.787 174.866 174.090 -0.018 0.000 1.262 201 c CA -0.655 55.657 56.329 -0.029 0.000 1.581 201 c CB 0.421 42.917 42.510 -0.023 0.000 2.221 201 c HN 1.160 nan 8.230 nan 0.000 0.497 208 A N 0.613 123.413 122.820 -0.032 0.000 2.331 208 A HA 0.880 5.200 4.320 -0.000 0.000 0.320 208 A C 0.447 177.997 177.584 -0.058 0.000 1.138 208 A CA 0.188 52.200 52.037 -0.041 0.000 0.790 208 A CB 1.147 20.131 19.000 -0.027 0.000 1.206 208 A HN 1.569 nan 8.150 nan 0.000 0.470 209 A N 1.863 124.635 122.820 -0.079 0.000 2.524 209 A HA 0.441 4.761 4.320 -0.000 0.000 0.250 209 A C 0.608 178.195 177.584 0.005 0.000 1.078 209 A CA 0.132 52.105 52.037 -0.107 0.000 0.761 209 A CB 0.133 19.046 19.000 -0.145 0.000 1.012 209 A HN 0.797 nan 8.150 nan 0.000 0.500 210 Q N 1.538 121.340 119.800 0.005 0.000 2.245 210 Q HA 0.221 4.561 4.340 -0.000 0.000 0.250 210 Q C 0.731 176.798 176.000 0.111 0.000 0.830 210 Q CA 0.983 56.827 55.803 0.068 0.000 0.950 210 Q CB 1.178 29.940 28.738 0.040 0.000 1.124 210 Q HN 0.898 nan 8.270 nan 0.000 0.502 211 G N 0.264 109.121 108.800 0.095 0.000 2.727 211 G HA2 0.735 4.695 3.960 -0.000 0.000 0.289 211 G HA3 0.735 4.695 3.960 -0.000 0.000 0.289 211 G C -1.463 173.585 174.900 0.247 0.000 1.418 211 G CA -0.573 44.646 45.100 0.198 0.000 0.818 211 G HN 0.002 nan 8.290 nan 0.000 0.486 212 I N 0.516 121.286 120.570 0.333 0.000 2.548 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 212 I C -0.206 175.938 176.117 0.045 0.000 1.103 212 I CA -0.986 60.454 61.300 0.234 0.000 1.049 212 I CB 2.344 40.465 38.000 0.201 0.000 1.232 212 I HN 0.179 nan 8.210 nan 0.000 0.429 213 V N 4.683 124.491 119.914 -0.176 0.000 2.509 213 V HA -0.037 4.083 4.120 -0.000 0.000 0.297 213 V C 0.942 176.808 176.094 -0.380 0.000 1.014 213 V CA 0.811 62.640 62.300 -0.785 0.000 1.127 213 V CB 0.905 32.451 31.823 -0.462 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 3.916 119.352 115.700 -0.440 0.000 3.066 214 S HA 0.320 4.790 4.470 -0.000 0.000 0.235 214 S C -0.082 174.511 174.600 -0.012 0.000 0.995 214 S CA 0.430 58.586 58.200 -0.073 0.000 0.835 214 S CB 0.413 63.581 63.200 -0.053 0.000 0.814 214 S HN 0.877 nan 8.310 nan 0.000 0.594 215 Y N -1.609 118.539 120.300 -0.253 0.000 2.750 215 Y HA 0.759 5.309 4.550 -0.000 0.000 0.335 215 Y C -0.368 175.382 175.900 -0.251 0.000 1.252 215 Y CA -0.645 57.305 58.100 -0.250 0.000 1.064 215 Y CB 0.615 38.918 38.460 -0.263 0.000 1.321 215 Y HN 0.320 nan 8.280 nan 0.000 0.451 216 G N 0.592 109.486 108.800 0.157 0.000 2.554 216 G HA2 0.521 4.481 3.960 -0.000 0.000 0.306 216 G HA3 0.521 4.481 3.960 -0.000 0.000 0.306 216 G C -1.879 173.264 174.900 0.404 0.000 1.320 216 G CA -1.659 43.554 45.100 0.188 0.000 0.800 216 G HN 0.720 nan 8.290 nan 0.000 0.481 217 R N 0.162 120.973 120.500 0.518 0.000 2.543 217 R HA 0.311 4.651 4.340 -0.000 0.000 0.277 217 R C 1.862 178.374 176.300 0.354 0.000 1.074 217 R CA 0.443 56.791 56.100 0.413 0.000 1.076 217 R CB 1.129 31.628 30.300 0.332 0.000 0.993 217 R HN 0.630 nan 8.270 nan 0.000 0.459 218 S N 0.721 116.580 115.700 0.266 0.000 2.442 218 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 218 S C 1.215 176.023 174.600 0.346 0.000 1.007 218 S CA 1.390 59.754 58.200 0.273 0.000 0.965 218 S CB -0.130 63.160 63.200 0.150 0.000 0.773 218 S HN 0.798 nan 8.310 nan 0.000 0.504 219 D N 1.030 121.563 120.400 0.222 0.000 2.349 219 D HA 0.316 4.956 4.640 -0.000 0.000 0.224 219 D C 1.083 177.399 176.300 0.027 0.000 1.029 219 D CA 0.583 54.657 54.000 0.124 0.000 0.879 219 D CB -0.300 40.542 40.800 0.069 0.000 0.906 219 D HN 0.700 nan 8.370 nan 0.000 0.528 220 A N -0.756 122.112 122.820 0.080 0.000 3.021 220 A HA -0.293 4.027 4.320 -0.000 0.000 0.257 220 A C 0.696 178.253 177.584 -0.044 0.000 1.277 220 A CA 1.253 53.197 52.037 -0.153 0.000 1.012 220 A CB -2.373 16.158 19.000 -0.782 0.000 1.147 220 A HN 0.418 nan 8.150 nan 0.000 0.861 225 P HA 0.482 nan 4.420 nan 0.000 0.275 225 P C -0.823 176.654 177.300 0.295 0.000 1.270 225 P CA -0.079 63.148 63.100 0.211 0.000 0.791 225 P CB 0.252 32.051 31.700 0.166 0.000 1.089 226 A N -0.451 122.495 122.820 0.211 0.000 2.430 226 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 226 A C -1.143 176.438 177.584 -0.005 0.000 1.124 226 A CA -0.675 51.427 52.037 0.109 0.000 0.766 226 A CB 1.062 20.211 19.000 0.248 0.000 1.328 226 A HN 0.267 nan 8.150 nan 0.000 0.424 227 V N 1.201 120.855 119.914 -0.434 0.000 2.394 227 V HA 0.524 4.644 4.120 -0.000 0.000 0.282 227 V C -1.147 174.795 176.094 -0.252 0.000 1.031 227 V CA 0.009 62.022 62.300 -0.479 0.000 0.881 227 V CB 0.381 31.328 31.823 -1.459 0.000 0.982 227 V HN 0.621 nan 8.190 nan 0.000 0.451 228 F N 1.390 121.249 119.950 -0.152 0.000 2.532 228 F HA 0.488 5.014 4.527 -0.000 0.000 0.321 228 F C 0.817 176.606 175.800 -0.017 0.000 1.089 228 F CA -0.700 57.265 58.000 -0.059 0.000 0.926 228 F CB 1.925 40.921 39.000 -0.008 0.000 1.168 228 F HN 0.327 nan 8.300 nan 0.000 0.459 229 T N 2.643 117.293 114.554 0.160 0.000 2.916 229 T HA 0.118 4.468 4.350 -0.000 0.000 0.303 229 T C 0.319 175.145 174.700 0.210 0.000 1.025 229 T CA -0.282 61.899 62.100 0.136 0.000 1.142 229 T CB 0.239 69.145 68.868 0.064 0.000 0.947 229 T HN 0.422 nan 8.240 nan 0.000 0.544 230 R N 4.030 124.664 120.500 0.224 0.000 2.248 230 R HA 0.238 4.577 4.340 -0.000 0.000 0.337 230 R C 1.271 177.803 176.300 0.388 0.000 1.106 230 R CA -0.307 55.929 56.100 0.227 0.000 0.959 230 R CB -0.214 30.138 30.300 0.087 0.000 1.075 230 R HN 0.699 nan 8.270 nan 0.000 0.480 231 I N 2.050 122.829 120.570 0.349 0.000 2.091 231 I HA -0.427 3.743 4.170 -0.000 0.000 0.239 231 I C 2.331 178.707 176.117 0.432 0.000 1.061 231 I CA 1.968 63.515 61.300 0.413 0.000 1.317 231 I CB -0.449 37.761 38.000 0.351 0.000 1.031 231 I HN 0.720 nan 8.210 nan 0.000 0.401 232 S N 0.236 116.133 115.700 0.329 0.000 2.393 232 S HA -0.428 4.042 4.470 -0.000 0.000 0.234 232 S C 1.945 176.703 174.600 0.262 0.000 1.064 232 S CA 2.297 60.667 58.200 0.283 0.000 1.088 232 S CB -1.208 62.201 63.200 0.349 0.000 0.939 232 S HN 0.627 nan 8.310 nan 0.000 0.448 233 H N 0.711 119.865 119.070 0.139 0.000 2.457 233 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 233 H C 1.051 176.287 175.328 -0.153 0.000 1.092 233 H CA 1.902 57.901 56.048 -0.082 0.000 1.309 233 H CB -0.296 29.282 29.762 -0.307 0.000 1.382 233 H HN 0.662 nan 8.280 nan 0.000 0.535 234 Y N -0.869 119.551 120.300 0.199 0.000 2.485 234 Y HA 0.132 4.682 4.550 -0.000 0.000 0.260 234 Y C 2.184 178.271 175.900 0.313 0.000 1.173 234 Y CA -0.030 58.222 58.100 0.254 0.000 1.252 234 Y CB 0.080 38.758 38.460 0.363 0.000 1.123 234 Y HN 0.192 nan 8.280 nan 0.000 0.524 235 Q N 1.622 121.643 119.800 0.368 0.000 2.133 235 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 235 Q C -0.529 175.645 176.000 0.289 0.000 0.991 235 Q CA 2.565 58.595 55.803 0.379 0.000 0.867 235 Q CB -0.857 28.019 28.738 0.231 0.000 0.911 235 Q HN 0.289 nan 8.270 nan 0.000 0.417 236 P HA -0.177 nan 4.420 nan 0.000 0.217 236 P C 0.675 178.069 177.300 0.157 0.000 1.150 236 P CA 1.305 64.482 63.100 0.128 0.000 0.832 236 P CB -0.451 31.290 31.700 0.067 0.000 0.787 237 W N 1.253 122.594 121.300 0.068 0.000 2.388 237 W HA -0.053 4.607 4.660 -0.000 0.000 0.294 237 W C 2.108 178.619 176.519 -0.013 0.000 1.212 237 W CA 0.971 58.343 57.345 0.046 0.000 1.271 237 W CB -0.873 28.689 29.460 0.171 0.000 1.126 237 W HN -0.258 nan 8.180 nan 0.000 0.535 238 I N 1.142 121.690 120.570 -0.037 0.000 2.179 238 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 238 I C 2.177 177.994 176.117 -0.499 0.000 1.088 238 I CA 1.502 62.548 61.300 -0.424 0.000 1.357 238 I CB -0.846 37.023 38.000 -0.217 0.000 1.051 238 I HN 0.006 nan 8.210 nan 0.000 0.409 239 N N 0.573 119.140 118.700 -0.223 0.000 2.223 239 N HA -0.228 4.512 4.740 -0.000 0.000 0.185 239 N C 1.805 177.149 175.510 -0.277 0.000 1.016 239 N CA 1.120 54.054 53.050 -0.193 0.000 0.863 239 N CB -0.259 38.229 38.487 0.002 0.000 0.983 239 N HN 0.491 nan 8.380 nan 0.000 0.429 240 Q N 0.399 120.027 119.800 -0.288 0.000 2.020 240 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 240 Q C 1.909 177.651 176.000 -0.429 0.000 0.982 240 Q CA 1.043 56.673 55.803 -0.288 0.000 0.838 240 Q CB 0.091 28.694 28.738 -0.225 0.000 0.899 240 Q HN 0.186 nan 8.270 nan 0.000 0.423 241 I N 0.971 121.131 120.570 -0.683 0.000 2.163 241 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 241 I C 2.395 178.061 176.117 -0.753 0.000 1.085 241 I CA 1.294 62.111 61.300 -0.806 0.000 1.347 241 I CB -1.294 36.026 38.000 -1.134 0.000 1.044 241 I HN 0.356 nan 8.210 nan 0.000 0.408 242 L N 0.126 120.875 121.223 -0.790 0.000 1.989 242 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 242 L C 2.682 179.283 176.870 -0.449 0.000 1.071 242 L CA 1.384 55.749 54.840 -0.790 0.000 0.749 242 L CB -0.791 40.841 42.059 -0.711 0.000 0.890 242 L HN 0.273 nan 8.230 nan 0.000 0.431 243 Q N -0.269 119.333 119.800 -0.330 0.000 2.297 243 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 243 Q C 1.885 177.783 176.000 -0.169 0.000 0.981 243 Q CA 1.497 57.179 55.803 -0.203 0.000 0.876 243 Q CB -0.342 28.302 28.738 -0.156 0.000 0.921 243 Q HN 0.554 nan 8.270 nan 0.000 0.446 244 A N -0.058 122.634 122.820 -0.214 0.000 2.387 244 A HA 0.148 4.467 4.320 -0.000 0.000 0.234 244 A C 0.358 177.873 177.584 -0.115 0.000 1.253 244 A CA -0.252 51.696 52.037 -0.148 0.000 0.894 244 A CB 0.276 19.187 19.000 -0.148 0.000 0.963 244 A HN 0.133 nan 8.150 nan 0.000 0.508 245 N N 0.000 118.627 118.700 -0.122 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.053 53.050 0.005 0.000 0.885 245 N CB 0.000 38.500 38.487 0.021 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667