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 3mch_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFRVGILTVS DKGFRGERQD TTHLAIREVL AGGPFEVAAY ELVPDEPPMI DATA SEQUENCE KKVLRLWADR EGLDLILTNG GTGLAPRDRT PEATRELLDR EVPGLAELMR DATA SEQUENCE LVGLRKTPMA ALSRGVAGVR GRTLILNLPG SPKGARESLE AVLPVLPHAL DATA SEQUENCE SLVTGKPWKE GHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.777 176.300 -0.871 0.000 1.140 1 M CA 0.000 54.825 55.300 -0.791 0.000 0.988 1 M CB 0.000 32.315 32.600 -0.475 0.000 1.302 2 F N 3.185 123.039 119.950 -0.160 0.000 2.520 2 F HA 0.687 5.216 4.527 0.003 0.000 0.322 2 F C 0.364 176.176 175.800 0.020 0.000 1.103 2 F CA -0.605 57.367 58.000 -0.046 0.000 0.926 2 F CB 1.791 40.783 39.000 -0.013 0.000 1.154 2 F HN 0.424 nan 8.300 nan 0.000 0.453 3 R N 1.881 122.484 120.500 0.171 0.000 2.298 3 R HA 0.572 4.913 4.340 0.003 0.000 0.310 3 R C -1.068 175.281 176.300 0.081 0.000 1.068 3 R CA -0.432 55.715 56.100 0.079 0.000 0.957 3 R CB 0.890 31.198 30.300 0.014 0.000 1.003 3 R HN 0.397 nan 8.270 nan 0.000 0.454 4 V N 1.867 121.810 119.914 0.049 0.000 2.628 4 V HA 0.604 4.726 4.120 0.003 0.000 0.306 4 V C 0.504 176.541 176.094 -0.094 0.000 1.045 4 V CA -0.859 61.450 62.300 0.014 0.000 0.905 4 V CB 2.081 33.928 31.823 0.040 0.000 0.997 4 V HN 0.934 nan 8.190 nan 0.000 0.436 5 G N 3.921 112.650 108.800 -0.118 0.000 2.461 5 G HA2 0.691 4.653 3.960 0.003 0.000 0.323 5 G HA3 0.691 4.653 3.960 0.003 0.000 0.323 5 G C -1.082 173.888 174.900 0.116 0.000 1.229 5 G CA -0.457 44.456 45.100 -0.313 0.000 0.941 5 G HN 0.410 nan 8.290 nan 0.000 0.477 6 I N 2.620 123.318 120.570 0.214 0.000 2.355 6 I HA 0.312 4.483 4.170 0.003 0.000 0.288 6 I C -0.791 175.619 176.117 0.487 0.000 0.999 6 I CA -0.972 60.523 61.300 0.325 0.000 1.163 6 I CB 1.406 39.559 38.000 0.255 0.000 1.316 6 I HN 0.252 nan 8.210 nan 0.000 0.454 7 L N 6.999 128.433 121.223 0.351 0.000 2.294 7 L HA 0.475 4.817 4.340 0.003 0.000 0.283 7 L C -0.030 176.893 176.870 0.088 0.000 1.015 7 L CA 0.151 55.077 54.840 0.144 0.000 0.831 7 L CB 1.412 43.415 42.059 -0.095 0.000 1.217 7 L HN 0.499 nan 8.230 nan 0.000 0.420 8 T N 4.850 119.454 114.554 0.083 0.000 2.727 8 T HA 0.385 4.736 4.350 0.003 0.000 0.298 8 T C -0.191 174.530 174.700 0.035 0.000 0.942 8 T CA -0.242 61.908 62.100 0.084 0.000 0.997 8 T CB 0.594 69.548 68.868 0.144 0.000 0.917 8 T HN 0.320 nan 8.240 nan 0.000 0.487 9 V N 4.083 124.018 119.914 0.034 0.000 2.348 9 V HA 0.695 4.817 4.120 0.003 0.000 0.270 9 V C 0.272 176.396 176.094 0.050 0.000 1.037 9 V CA -0.237 62.083 62.300 0.033 0.000 0.872 9 V CB 0.760 32.588 31.823 0.008 0.000 1.002 9 V HN 0.935 nan 8.190 nan 0.000 0.464 10 S N 2.741 118.494 115.700 0.088 0.000 2.614 10 S HA 0.274 4.745 4.470 0.003 0.000 0.280 10 S C -0.176 174.529 174.600 0.175 0.000 1.111 10 S CA -0.577 57.677 58.200 0.091 0.000 0.847 10 S CB 1.923 65.159 63.200 0.060 0.000 1.079 10 S HN 0.662 nan 8.310 nan 0.000 0.452 11 D N 1.776 122.260 120.400 0.140 0.000 2.271 11 D HA 0.099 4.741 4.640 0.003 0.000 0.206 11 D C 1.145 177.572 176.300 0.212 0.000 0.967 11 D CA 0.585 54.697 54.000 0.188 0.000 0.867 11 D CB 0.121 40.968 40.800 0.080 0.000 0.960 11 D HN 0.538 nan 8.370 nan 0.000 0.509 12 K N 0.628 121.097 120.400 0.116 0.000 2.519 12 K HA -0.012 4.310 4.320 0.003 0.000 0.196 12 K C 1.727 178.345 176.600 0.030 0.000 1.041 12 K CA 0.579 56.908 56.287 0.070 0.000 0.954 12 K CB 0.018 32.542 32.500 0.040 0.000 0.774 12 K HN 0.037 nan 8.250 nan 0.000 0.480 13 G N -0.221 108.580 108.800 0.000 0.000 2.985 13 G HA2 -0.041 3.920 3.960 0.003 0.000 0.209 13 G HA3 -0.041 3.920 3.960 0.003 0.000 0.209 13 G C 0.399 174.983 174.900 -0.528 0.000 1.165 13 G CA -0.101 44.849 45.100 -0.250 0.000 0.776 13 G HN 0.145 nan 8.290 nan 0.000 0.541 14 F N -0.192 119.755 119.950 -0.004 0.000 2.850 14 F HA 0.430 4.959 4.527 0.004 0.000 0.329 14 F C 1.273 177.071 175.800 -0.003 0.000 1.182 14 F CA -0.538 57.457 58.000 -0.008 0.000 1.270 14 F CB 0.952 39.942 39.000 -0.017 0.000 0.979 14 F HN -0.081 nan 8.300 nan 0.000 0.506 15 R N 0.261 120.812 120.500 0.085 0.000 2.662 15 R HA 0.489 4.830 4.340 0.003 0.000 0.396 15 R C 0.582 176.900 176.300 0.030 0.000 1.096 15 R CA 0.012 56.150 56.100 0.063 0.000 1.081 15 R CB 0.767 31.099 30.300 0.054 0.000 1.382 15 R HN 0.425 nan 8.270 nan 0.000 0.580 16 G N 1.249 110.060 108.800 0.018 0.000 2.500 16 G HA2 -0.232 3.729 3.960 0.003 0.000 0.209 16 G HA3 -0.232 3.729 3.960 0.003 0.000 0.209 16 G C -0.957 173.939 174.900 -0.007 0.000 1.283 16 G CA -0.910 44.195 45.100 0.008 0.000 0.960 16 G HN 0.260 nan 8.290 nan 0.000 0.528 17 E N 1.005 121.205 120.200 -0.000 0.000 2.328 17 E HA 0.434 4.786 4.350 0.003 0.000 0.265 17 E C 0.708 177.308 176.600 -0.001 0.000 1.057 17 E CA 0.446 56.846 56.400 -0.001 0.000 0.916 17 E CB 0.187 29.890 29.700 0.004 0.000 0.993 17 E HN 0.701 nan 8.360 nan 0.000 0.446 18 R N 2.548 123.047 120.500 -0.003 0.000 2.644 18 R HA 0.148 4.489 4.340 0.003 0.000 0.257 18 R C -1.556 174.749 176.300 0.008 0.000 1.082 18 R CA -0.863 55.238 56.100 0.002 0.000 0.927 18 R CB 0.856 31.155 30.300 -0.001 0.000 1.258 18 R HN 0.375 nan 8.270 nan 0.000 0.459 19 Q N 2.131 121.939 119.800 0.013 0.000 2.243 19 Q HA 0.119 4.461 4.340 0.003 0.000 0.252 19 Q C -0.854 175.165 176.000 0.032 0.000 0.909 19 Q CA -0.584 55.233 55.803 0.023 0.000 0.922 19 Q CB 1.394 30.138 28.738 0.010 0.000 1.215 19 Q HN 0.607 nan 8.270 nan 0.000 0.427 20 D N 2.915 123.355 120.400 0.066 0.000 2.416 20 D HA -0.013 4.628 4.640 0.003 0.000 0.240 20 D C 0.771 177.100 176.300 0.049 0.000 1.250 20 D CA 0.119 54.172 54.000 0.089 0.000 0.967 20 D CB 0.741 41.660 40.800 0.198 0.000 1.059 20 D HN 0.696 nan 8.370 nan 0.000 0.512 21 T N -0.315 114.251 114.554 0.021 0.000 3.023 21 T HA -0.097 4.254 4.350 0.003 0.000 0.266 21 T C 1.686 176.380 174.700 -0.010 0.000 1.093 21 T CA 0.813 62.906 62.100 -0.011 0.000 1.129 21 T CB -0.095 68.767 68.868 -0.010 0.000 0.899 21 T HN 0.217 nan 8.240 nan 0.000 0.491 22 T N 1.174 115.744 114.554 0.027 0.000 2.812 22 T HA -0.073 4.279 4.350 0.003 0.000 0.264 22 T C 1.633 176.361 174.700 0.048 0.000 1.042 22 T CA 1.282 63.402 62.100 0.033 0.000 1.140 22 T CB -0.584 68.315 68.868 0.052 0.000 0.870 22 T HN 0.712 nan 8.240 nan 0.000 0.445 23 H N 1.178 120.216 119.070 -0.053 0.000 2.319 23 H HA -0.072 4.486 4.556 0.002 0.000 0.297 23 H C 2.126 177.362 175.328 -0.153 0.000 1.097 23 H CA 1.293 57.260 56.048 -0.134 0.000 1.285 23 H CB -0.269 29.285 29.762 -0.347 0.000 1.368 23 H HN 0.273 nan 8.280 nan 0.000 0.495 24 L N 0.379 121.409 121.223 -0.321 0.000 2.083 24 L HA -0.132 4.210 4.340 0.003 0.000 0.209 24 L C 3.152 179.911 176.870 -0.184 0.000 1.083 24 L CA 0.846 55.478 54.840 -0.346 0.000 0.752 24 L CB -0.551 41.367 42.059 -0.235 0.000 0.899 24 L HN 0.377 nan 8.230 nan 0.000 0.433 25 A N 0.273 123.030 122.820 -0.104 0.000 1.902 25 A HA -0.167 4.155 4.320 0.003 0.000 0.217 25 A C 2.171 179.718 177.584 -0.061 0.000 1.181 25 A CA 1.259 53.258 52.037 -0.064 0.000 0.623 25 A CB -0.416 18.563 19.000 -0.035 0.000 0.818 25 A HN 0.244 nan 8.150 nan 0.000 0.443 26 I N -0.190 120.348 120.570 -0.053 0.000 2.179 26 I HA -0.198 3.974 4.170 0.003 0.000 0.242 26 I C 2.539 178.614 176.117 -0.070 0.000 1.088 26 I CA 1.436 62.709 61.300 -0.046 0.000 1.357 26 I CB -1.352 36.648 38.000 0.001 0.000 1.051 26 I HN 0.355 nan 8.210 nan 0.000 0.409 27 R N 0.608 121.051 120.500 -0.096 0.000 2.105 27 R HA -0.196 4.146 4.340 0.003 0.000 0.239 27 R C 2.143 178.406 176.300 -0.063 0.000 1.135 27 R CA 1.475 57.518 56.100 -0.094 0.000 0.967 27 R CB -0.208 29.989 30.300 -0.171 0.000 0.861 27 R HN 0.528 nan 8.270 nan 0.000 0.442 28 E N -0.033 120.127 120.200 -0.067 0.000 2.077 28 E HA -0.163 4.188 4.350 0.003 0.000 0.193 28 E C 2.035 178.629 176.600 -0.010 0.000 0.989 28 E CA 1.418 57.798 56.400 -0.033 0.000 0.800 28 E CB -0.056 29.622 29.700 -0.038 0.000 0.746 28 E HN 0.121 nan 8.360 nan 0.000 0.452 29 V N 1.634 121.531 119.914 -0.028 0.000 2.343 29 V HA -0.242 3.880 4.120 0.003 0.000 0.247 29 V C 2.262 178.351 176.094 -0.008 0.000 1.051 29 V CA 1.487 63.774 62.300 -0.021 0.000 1.036 29 V CB -0.430 31.362 31.823 -0.051 0.000 0.654 29 V HN 0.258 nan 8.190 nan 0.000 0.451 30 L N 0.173 121.369 121.223 -0.046 0.000 2.217 30 L HA 0.145 4.487 4.340 0.003 0.000 0.211 30 L C 1.557 178.530 176.870 0.172 0.000 1.107 30 L CA 0.377 55.212 54.840 -0.010 0.000 0.783 30 L CB -0.635 41.336 42.059 -0.147 0.000 0.919 30 L HN 0.292 nan 8.230 nan 0.000 0.442 31 A N 0.579 123.459 122.820 0.101 0.000 2.591 31 A HA 0.271 4.592 4.320 0.003 0.000 0.244 31 A C 1.461 179.141 177.584 0.160 0.000 1.031 31 A CA 0.942 53.047 52.037 0.113 0.000 0.767 31 A CB -0.493 18.553 19.000 0.077 0.000 0.942 31 A HN 0.636 nan 8.150 nan 0.000 0.514 32 G N 1.695 110.572 108.800 0.129 0.000 2.299 32 G HA2 -0.025 3.937 3.960 0.003 0.000 0.237 32 G HA3 -0.025 3.937 3.960 0.003 0.000 0.237 32 G C 1.050 176.041 174.900 0.151 0.000 1.027 32 G CA 0.519 45.683 45.100 0.106 0.000 0.619 32 G HN 2.032 nan 8.290 nan 0.000 0.513 33 G N 0.530 109.484 108.800 0.257 0.000 2.557 33 G HA2 0.607 4.569 3.960 0.003 0.000 0.292 33 G HA3 0.607 4.569 3.960 0.003 0.000 0.292 33 G C -1.506 173.399 174.900 0.008 0.000 1.237 33 G CA -0.328 44.922 45.100 0.250 0.000 0.978 33 G HN 0.230 nan 8.290 nan 0.000 0.498 34 P HA 0.168 nan 4.420 nan 0.000 0.238 34 P C -1.205 175.559 177.300 -0.894 0.000 1.714 34 P CA 0.199 62.814 63.100 -0.808 0.000 0.908 34 P CB -0.604 30.780 31.700 -0.527 0.000 1.893 35 F N 0.741 120.641 119.950 -0.084 0.000 2.565 35 F HA 0.427 4.955 4.527 0.002 0.000 0.313 35 F C 0.478 176.248 175.800 -0.049 0.000 1.091 35 F CA -1.044 56.943 58.000 -0.022 0.000 0.915 35 F CB 2.220 41.231 39.000 0.019 0.000 1.208 35 F HN -0.030 nan 8.300 nan 0.000 0.453 36 E N 0.907 121.198 120.200 0.152 0.000 2.265 36 E HA 0.533 4.884 4.350 0.003 0.000 0.262 36 E C -1.764 174.871 176.600 0.058 0.000 0.889 36 E CA -0.929 55.509 56.400 0.064 0.000 0.789 36 E CB 2.068 31.767 29.700 -0.002 0.000 1.221 36 E HN 0.315 nan 8.360 nan 0.000 0.414 37 V N 3.045 122.986 119.914 0.046 0.000 2.397 37 V HA 0.197 4.318 4.120 0.003 0.000 0.262 37 V C 0.907 176.994 176.094 -0.011 0.000 1.047 37 V CA 0.640 62.953 62.300 0.023 0.000 1.003 37 V CB 0.409 32.261 31.823 0.049 0.000 1.037 37 V HN 0.935 nan 8.190 nan 0.000 0.480 38 A N 4.219 126.999 122.820 -0.066 0.000 2.348 38 A HA 0.779 5.100 4.320 0.003 0.000 0.224 38 A C 0.883 178.359 177.584 -0.181 0.000 1.227 38 A CA 0.651 52.626 52.037 -0.104 0.000 0.885 38 A CB 0.262 19.193 19.000 -0.114 0.000 0.933 38 A HN 1.131 nan 8.150 nan 0.000 0.506 39 A N -1.126 121.552 122.820 -0.237 0.000 2.594 39 A HA 0.589 4.911 4.320 0.003 0.000 0.296 39 A C -1.662 175.837 177.584 -0.143 0.000 1.061 39 A CA -0.370 51.466 52.037 -0.336 0.000 0.689 39 A CB 0.817 19.261 19.000 -0.926 0.000 1.280 39 A HN 1.066 nan 8.150 nan 0.000 0.406 40 Y N 0.654 120.896 120.300 -0.096 0.000 2.358 40 Y HA 0.667 5.218 4.550 0.002 0.000 0.324 40 Y C -0.956 175.015 175.900 0.119 0.000 1.123 40 Y CA -0.508 57.579 58.100 -0.021 0.000 1.067 40 Y CB 1.455 39.762 38.460 -0.255 0.000 1.230 40 Y HN 0.811 nan 8.280 nan 0.000 0.429 41 E N 5.293 125.275 120.200 -0.365 0.000 2.408 41 E HA 0.585 4.936 4.350 0.003 0.000 0.275 41 E C -1.682 174.629 176.600 -0.481 0.000 0.935 41 E CA -1.093 55.050 56.400 -0.429 0.000 0.775 41 E CB 2.911 32.605 29.700 -0.010 0.000 1.277 41 E HN 0.639 nan 8.360 nan 0.000 0.455 42 L N 1.573 122.573 121.223 -0.371 0.000 2.325 42 L HA 0.703 5.045 4.340 0.003 0.000 0.278 42 L C -0.746 176.178 176.870 0.090 0.000 1.023 42 L CA -0.926 53.782 54.840 -0.219 0.000 0.811 42 L CB 1.796 43.585 42.059 -0.450 0.000 1.249 42 L HN 0.217 nan 8.230 nan 0.000 0.431 43 V N 4.198 124.226 119.914 0.190 0.000 2.888 43 V HA 0.557 4.679 4.120 0.003 0.000 0.309 43 V C -2.415 173.847 176.094 0.280 0.000 1.114 43 V CA -1.974 60.462 62.300 0.228 0.000 0.940 43 V CB 3.155 34.962 31.823 -0.027 0.000 1.021 43 V HN 0.480 nan 8.190 nan 0.000 0.426 44 P HA 0.205 nan 4.420 nan 0.000 0.273 44 P C -0.817 176.477 177.300 -0.010 0.000 1.250 44 P CA -0.141 62.946 63.100 -0.023 0.000 0.793 44 P CB 0.433 31.954 31.700 -0.299 0.000 1.011 45 D N 1.671 122.069 120.400 -0.003 0.000 2.801 45 D HA 0.050 4.691 4.640 0.003 0.000 0.232 45 D C -0.263 176.014 176.300 -0.038 0.000 1.128 45 D CA 0.699 54.692 54.000 -0.011 0.000 1.003 45 D CB -0.183 40.618 40.800 0.002 0.000 1.110 45 D HN 0.201 nan 8.370 nan 0.000 0.477 46 E N 0.441 120.607 120.200 -0.058 0.000 2.279 46 E HA 0.186 4.537 4.350 0.003 0.000 0.252 46 E C -1.815 174.745 176.600 -0.067 0.000 0.894 46 E CA -1.953 54.406 56.400 -0.068 0.000 0.785 46 E CB 2.224 31.868 29.700 -0.092 0.000 1.237 46 E HN -0.051 nan 8.360 nan 0.000 0.418 47 P HA -0.186 nan 4.420 nan 0.000 0.217 47 P C -1.468 175.794 177.300 -0.063 0.000 1.158 47 P CA 1.591 64.659 63.100 -0.053 0.000 0.887 47 P CB -0.495 31.180 31.700 -0.042 0.000 0.792 48 P HA -0.149 nan 4.420 nan 0.000 0.216 48 P C 1.584 178.835 177.300 -0.082 0.000 1.153 48 P CA 1.825 64.886 63.100 -0.066 0.000 0.858 48 P CB -0.555 31.108 31.700 -0.062 0.000 0.789 49 M N -2.111 117.432 119.600 -0.096 0.000 2.200 49 M HA -0.062 4.420 4.480 0.003 0.000 0.265 49 M C 2.098 178.318 176.300 -0.133 0.000 1.066 49 M CA 1.488 56.718 55.300 -0.117 0.000 1.127 49 M CB -0.675 31.843 32.600 -0.135 0.000 1.379 49 M HN -0.106 nan 8.290 nan 0.000 0.420 50 I N 0.536 121.035 120.570 -0.119 0.000 2.179 50 I HA -0.306 3.866 4.170 0.003 0.000 0.242 50 I C 2.292 178.318 176.117 -0.151 0.000 1.088 50 I CA 1.486 62.704 61.300 -0.136 0.000 1.357 50 I CB -0.389 37.553 38.000 -0.097 0.000 1.051 50 I HN 0.260 nan 8.210 nan 0.000 0.409 51 K N 0.696 121.029 120.400 -0.111 0.000 2.097 51 K HA -0.232 4.090 4.320 0.003 0.000 0.206 51 K C 2.151 178.686 176.600 -0.110 0.000 1.049 51 K CA 1.248 57.477 56.287 -0.097 0.000 0.933 51 K CB -0.201 32.259 32.500 -0.067 0.000 0.717 51 K HN 0.239 nan 8.250 nan 0.000 0.442 52 K N 1.233 121.564 120.400 -0.116 0.000 2.057 52 K HA -0.142 4.180 4.320 0.003 0.000 0.207 52 K C 1.976 178.479 176.600 -0.161 0.000 1.049 52 K CA 1.269 57.489 56.287 -0.111 0.000 0.931 52 K CB 0.045 32.485 32.500 -0.099 0.000 0.714 52 K HN -0.069 nan 8.250 nan 0.000 0.440 53 V N 1.803 121.559 119.914 -0.264 0.000 2.307 53 V HA -0.240 3.882 4.120 0.003 0.000 0.245 53 V C 2.354 178.127 176.094 -0.536 0.000 1.045 53 V CA 1.545 63.546 62.300 -0.498 0.000 1.024 53 V CB -0.373 31.033 31.823 -0.694 0.000 0.651 53 V HN 0.326 nan 8.190 nan 0.000 0.449 54 L N -0.417 120.594 121.223 -0.353 0.000 2.083 54 L HA -0.200 4.142 4.340 0.003 0.000 0.209 54 L C 2.749 179.592 176.870 -0.046 0.000 1.083 54 L CA 1.765 56.500 54.840 -0.175 0.000 0.752 54 L CB -0.609 41.383 42.059 -0.111 0.000 0.899 54 L HN 0.274 nan 8.230 nan 0.000 0.433 55 R N 0.085 120.549 120.500 -0.060 0.000 2.066 55 R HA -0.178 4.164 4.340 0.003 0.000 0.232 55 R C 2.344 178.665 176.300 0.035 0.000 1.131 55 R CA 1.332 57.427 56.100 -0.009 0.000 0.955 55 R CB -0.152 30.133 30.300 -0.025 0.000 0.851 55 R HN 0.156 nan 8.270 nan 0.000 0.432 56 L N -0.176 121.063 121.223 0.026 0.000 1.994 56 L HA -0.197 4.144 4.340 0.003 0.000 0.208 56 L C 2.080 179.106 176.870 0.260 0.000 1.071 56 L CA 1.730 56.636 54.840 0.111 0.000 0.745 56 L CB -0.754 41.364 42.059 0.097 0.000 0.892 56 L HN 0.290 nan 8.230 nan 0.000 0.431 57 W N -0.758 120.541 121.300 -0.001 0.000 2.342 57 W HA -0.121 4.541 4.660 0.002 0.000 0.297 57 W C 2.531 179.054 176.519 0.007 0.000 1.213 57 W CA 1.280 58.627 57.345 0.004 0.000 1.251 57 W CB -1.301 28.161 29.460 0.003 0.000 1.136 57 W HN 0.238 nan 8.180 nan 0.000 0.526 58 A N -0.023 122.938 122.820 0.236 0.000 1.850 58 A HA -0.103 4.219 4.320 0.003 0.000 0.212 58 A C 1.796 179.435 177.584 0.092 0.000 1.208 58 A CA 1.708 53.826 52.037 0.134 0.000 0.609 58 A CB -0.807 18.251 19.000 0.097 0.000 0.860 58 A HN 0.080 nan 8.150 nan 0.000 0.448 59 D N -0.877 119.571 120.400 0.080 0.000 2.117 59 D HA -0.086 4.555 4.640 0.003 0.000 0.198 59 D C 2.107 178.441 176.300 0.056 0.000 0.982 59 D CA 1.447 55.481 54.000 0.056 0.000 0.828 59 D CB -0.164 40.661 40.800 0.042 0.000 0.967 59 D HN 0.482 nan 8.370 nan 0.000 0.464 60 R N 0.077 120.621 120.500 0.073 0.000 2.087 60 R HA 0.019 4.361 4.340 0.003 0.000 0.213 60 R C 1.704 178.040 176.300 0.059 0.000 1.137 60 R CA 0.402 56.539 56.100 0.063 0.000 1.022 60 R CB 0.357 30.696 30.300 0.066 0.000 0.920 60 R HN -0.128 nan 8.270 nan 0.000 0.451 61 E N 0.002 120.250 120.200 0.079 0.000 2.208 61 E HA -0.002 4.350 4.350 0.003 0.000 0.193 61 E C 0.879 177.490 176.600 0.018 0.000 0.988 61 E CA 1.051 57.471 56.400 0.035 0.000 0.828 61 E CB -0.025 29.675 29.700 0.000 0.000 0.763 61 E HN 0.624 nan 8.360 nan 0.000 0.478 62 G N 1.659 110.485 108.800 0.043 0.000 2.221 62 G HA2 -0.297 3.665 3.960 0.003 0.000 0.265 62 G HA3 -0.297 3.665 3.960 0.003 0.000 0.265 62 G C 0.227 175.145 174.900 0.029 0.000 1.041 62 G CA 0.339 45.461 45.100 0.037 0.000 0.807 62 G HN 0.186 nan 8.290 nan 0.000 0.502 63 L N -0.343 120.894 121.223 0.023 0.000 2.483 63 L HA 0.188 4.530 4.340 0.003 0.000 0.275 63 L C 1.363 178.261 176.870 0.046 0.000 1.220 63 L CA -0.187 54.656 54.840 0.005 0.000 0.833 63 L CB 0.316 42.350 42.059 -0.042 0.000 1.102 63 L HN 0.084 nan 8.230 nan 0.000 0.490 64 D N 1.012 121.450 120.400 0.064 0.000 2.216 64 D HA 0.090 4.732 4.640 0.003 0.000 0.208 64 D C 0.088 176.406 176.300 0.029 0.000 0.960 64 D CA 1.016 55.060 54.000 0.073 0.000 0.861 64 D CB 0.433 41.341 40.800 0.180 0.000 0.985 64 D HN 0.141 nan 8.370 nan 0.000 0.493 65 L N 0.583 121.835 121.223 0.048 0.000 2.410 65 L HA 0.450 4.792 4.340 0.003 0.000 0.270 65 L C -1.596 175.309 176.870 0.059 0.000 0.983 65 L CA -0.542 54.315 54.840 0.028 0.000 0.822 65 L CB 2.284 44.354 42.059 0.019 0.000 1.285 65 L HN -0.221 nan 8.230 nan 0.000 0.409 66 I N 6.010 126.630 120.570 0.083 0.000 2.410 66 I HA 0.380 4.552 4.170 0.003 0.000 0.286 66 I C -0.990 175.194 176.117 0.112 0.000 1.009 66 I CA -0.436 60.964 61.300 0.167 0.000 1.111 66 I CB 1.657 39.804 38.000 0.244 0.000 1.262 66 I HN 0.437 nan 8.210 nan 0.000 0.443 67 L N 6.566 127.861 121.223 0.121 0.000 2.277 67 L HA 0.405 4.747 4.340 0.003 0.000 0.284 67 L C 0.463 177.398 176.870 0.108 0.000 1.028 67 L CA -0.484 54.399 54.840 0.073 0.000 0.835 67 L CB 1.332 43.407 42.059 0.027 0.000 1.215 67 L HN 0.608 nan 8.230 nan 0.000 0.425 68 T N 0.178 114.775 114.554 0.072 0.000 2.918 68 T HA 0.558 4.909 4.350 0.003 0.000 0.283 68 T C -0.283 174.445 174.700 0.047 0.000 1.001 68 T CA -0.797 61.337 62.100 0.057 0.000 1.041 68 T CB 1.661 70.538 68.868 0.016 0.000 1.028 68 T HN 0.643 nan 8.240 nan 0.000 0.511 69 N N -0.706 118.023 118.700 0.049 0.000 2.287 69 N HA 0.639 5.380 4.740 0.003 0.000 0.289 69 N C -0.208 175.323 175.510 0.035 0.000 1.066 69 N CA -0.243 52.832 53.050 0.042 0.000 0.841 69 N CB 1.772 40.293 38.487 0.057 0.000 1.599 69 N HN 1.316 nan 8.380 nan 0.000 0.476 70 G N -0.258 108.557 108.800 0.024 0.000 2.662 70 G HA2 0.411 4.372 3.960 0.003 0.000 0.686 70 G HA3 0.411 4.372 3.960 0.003 0.000 0.686 70 G C 0.445 175.353 174.900 0.013 0.000 1.271 70 G CA -0.007 45.105 45.100 0.021 0.000 0.816 70 G HN 2.017 nan 8.290 nan 0.000 0.608 71 G N -1.279 107.528 108.800 0.011 0.000 2.160 71 G HA2 0.091 4.053 3.960 0.003 0.000 0.251 71 G HA3 0.091 4.053 3.960 0.003 0.000 0.251 71 G C 1.159 176.059 174.900 0.001 0.000 1.008 71 G CA 1.779 46.882 45.100 0.005 0.000 0.724 71 G HN 2.636 nan 8.290 nan 0.000 0.514 72 T N -2.483 112.072 114.554 0.003 0.000 3.085 72 T HA 0.566 4.918 4.350 0.003 0.000 0.264 72 T C 1.461 176.161 174.700 0.000 0.000 1.019 72 T CA 1.001 63.101 62.100 0.000 0.000 0.910 72 T CB 0.944 69.813 68.868 0.001 0.000 1.059 72 T HN 1.240 nan 8.240 nan 0.000 0.542 73 G N 1.353 110.154 108.800 0.002 0.000 2.553 73 G HA2 0.467 4.429 3.960 0.003 0.000 0.278 73 G HA3 0.467 4.429 3.960 0.003 0.000 0.278 73 G C 0.341 175.241 174.900 0.000 0.000 1.349 73 G CA -0.681 44.419 45.100 0.001 0.000 1.037 73 G HN 0.223 nan 8.290 nan 0.000 0.508 74 L N 0.574 121.797 121.223 0.000 0.000 2.591 74 L HA 0.309 4.650 4.340 0.003 0.000 0.228 74 L C 2.049 178.918 176.870 -0.001 0.000 1.133 74 L CA -0.063 54.777 54.840 -0.001 0.000 0.880 74 L CB -0.962 41.096 42.059 -0.000 0.000 1.033 74 L HN 0.514 nan 8.230 nan 0.000 0.450 75 A N 0.063 122.883 122.820 -0.000 0.000 2.462 75 A HA 0.322 4.643 4.320 0.003 0.000 0.243 75 A C -1.196 176.387 177.584 -0.002 0.000 1.076 75 A CA -0.724 51.312 52.037 -0.000 0.000 0.773 75 A CB -0.134 18.867 19.000 0.002 0.000 1.010 75 A HN 0.111 nan 8.150 nan 0.000 0.493 76 P HA -0.133 nan 4.420 nan 0.000 0.220 76 P C 1.441 178.738 177.300 -0.006 0.000 1.144 76 P CA 1.167 64.264 63.100 -0.004 0.000 0.800 76 P CB 0.179 31.876 31.700 -0.005 0.000 0.772 77 R N -0.380 120.118 120.500 -0.004 0.000 2.210 77 R HA 0.012 4.354 4.340 0.003 0.000 0.203 77 R C 0.042 176.340 176.300 -0.005 0.000 1.010 77 R CA 0.375 56.472 56.100 -0.005 0.000 1.008 77 R CB -0.214 30.085 30.300 -0.002 0.000 0.923 77 R HN 0.037 nan 8.270 nan 0.000 0.469 78 D N 1.441 121.840 120.400 -0.003 0.000 2.367 78 D HA 0.019 4.661 4.640 0.003 0.000 0.255 78 D C -0.005 176.291 176.300 -0.007 0.000 1.300 78 D CA 0.400 54.398 54.000 -0.003 0.000 0.959 78 D CB 0.784 41.584 40.800 -0.001 0.000 1.064 78 D HN 0.221 nan 8.370 nan 0.000 0.509 79 R N 0.828 121.321 120.500 -0.011 0.000 2.596 79 R HA 0.086 4.428 4.340 0.003 0.000 0.369 79 R C 1.259 177.548 176.300 -0.018 0.000 1.042 79 R CA -0.143 55.949 56.100 -0.014 0.000 1.120 79 R CB 0.528 30.817 30.300 -0.018 0.000 1.353 79 R HN 0.158 nan 8.270 nan 0.000 0.564 80 T N 1.612 116.157 114.554 -0.015 0.000 2.720 80 T HA -0.077 4.275 4.350 0.003 0.000 0.268 80 T C -1.110 173.579 174.700 -0.018 0.000 1.037 80 T CA 1.230 63.319 62.100 -0.019 0.000 1.144 80 T CB -0.523 68.337 68.868 -0.013 0.000 0.864 80 T HN 0.165 nan 8.240 nan 0.000 0.444 81 P HA -0.008 nan 4.420 nan 0.000 0.215 81 P C 1.333 178.625 177.300 -0.014 0.000 1.157 81 P CA 1.036 64.129 63.100 -0.012 0.000 0.863 81 P CB 0.012 31.707 31.700 -0.009 0.000 0.787 82 E N -0.215 119.976 120.200 -0.015 0.000 2.051 82 E HA -0.146 4.205 4.350 0.003 0.000 0.192 82 E C 2.142 178.731 176.600 -0.020 0.000 0.991 82 E CA 1.574 57.965 56.400 -0.016 0.000 0.799 82 E CB -1.084 28.606 29.700 -0.016 0.000 0.748 82 E HN 0.111 nan 8.360 nan 0.000 0.449 83 A N 0.293 123.099 122.820 -0.025 0.000 1.933 83 A HA -0.199 4.123 4.320 0.003 0.000 0.218 83 A C 2.336 179.901 177.584 -0.031 0.000 1.175 83 A CA 2.037 54.055 52.037 -0.032 0.000 0.628 83 A CB -0.927 18.049 19.000 -0.040 0.000 0.814 83 A HN 0.257 nan 8.150 nan 0.000 0.444 84 T N -0.386 114.151 114.554 -0.027 0.000 2.737 84 T HA -0.104 4.247 4.350 0.003 0.000 0.265 84 T C 2.044 176.734 174.700 -0.017 0.000 1.038 84 T CA 1.311 63.397 62.100 -0.023 0.000 1.144 84 T CB -0.249 68.608 68.868 -0.018 0.000 0.866 84 T HN 0.496 nan 8.240 nan 0.000 0.434 85 R N 1.153 121.644 120.500 -0.014 0.000 2.117 85 R HA -0.132 4.210 4.340 0.003 0.000 0.243 85 R C 2.365 178.658 176.300 -0.012 0.000 1.143 85 R CA 1.533 57.626 56.100 -0.011 0.000 0.968 85 R CB -0.313 29.981 30.300 -0.010 0.000 0.863 85 R HN 0.560 nan 8.270 nan 0.000 0.444 86 E N 0.333 120.525 120.200 -0.015 0.000 2.333 86 E HA -0.125 4.226 4.350 0.003 0.000 0.198 86 E C 1.494 178.086 176.600 -0.014 0.000 1.007 86 E CA 0.705 57.096 56.400 -0.015 0.000 0.845 86 E CB 0.093 29.782 29.700 -0.018 0.000 0.766 86 E HN 0.350 nan 8.360 nan 0.000 0.507 87 L N 0.352 121.566 121.223 -0.015 0.000 2.616 87 L HA 0.188 4.529 4.340 0.003 0.000 0.229 87 L C 0.379 177.245 176.870 -0.006 0.000 1.110 87 L CA -0.239 54.594 54.840 -0.012 0.000 0.884 87 L CB 0.294 42.343 42.059 -0.017 0.000 1.115 87 L HN 0.019 nan 8.230 nan 0.000 0.481 88 L N 0.296 121.515 121.223 -0.006 0.000 2.371 88 L HA 0.135 4.477 4.340 0.003 0.000 0.272 88 L C 0.779 177.648 176.870 -0.002 0.000 1.124 88 L CA -0.361 54.477 54.840 -0.003 0.000 0.816 88 L CB 0.855 42.911 42.059 -0.004 0.000 1.129 88 L HN 0.023 nan 8.230 nan 0.000 0.448 89 D N 1.364 121.763 120.400 -0.000 0.000 2.213 89 D HA 0.020 4.661 4.640 0.003 0.000 0.205 89 D C 0.475 176.775 176.300 -0.001 0.000 0.961 89 D CA 0.816 54.816 54.000 0.000 0.000 0.853 89 D CB 0.413 41.214 40.800 0.002 0.000 0.967 89 D HN 0.540 nan 8.370 nan 0.000 0.496 90 R N -0.416 120.083 120.500 -0.002 0.000 2.690 90 R HA 0.513 4.855 4.340 0.003 0.000 0.269 90 R C -1.131 175.167 176.300 -0.003 0.000 1.037 90 R CA -0.768 55.331 56.100 -0.002 0.000 0.877 90 R CB 1.645 31.944 30.300 -0.002 0.000 1.255 90 R HN -0.257 nan 8.270 nan 0.000 0.467 91 E N 0.706 120.905 120.200 -0.003 0.000 2.232 91 E HA 0.448 4.799 4.350 0.003 0.000 0.264 91 E C -0.876 175.721 176.600 -0.004 0.000 0.973 91 E CA -1.275 55.122 56.400 -0.004 0.000 0.849 91 E CB 2.589 32.286 29.700 -0.004 0.000 1.198 91 E HN 0.293 nan 8.360 nan 0.000 0.407 92 V N 3.463 123.374 119.914 -0.005 0.000 2.313 92 V HA 0.114 4.236 4.120 0.003 0.000 0.262 92 V C -1.654 174.438 176.094 -0.003 0.000 1.011 92 V CA -1.060 61.238 62.300 -0.004 0.000 0.858 92 V CB 0.698 32.516 31.823 -0.009 0.000 1.104 92 V HN 0.610 nan 8.190 nan 0.000 0.456 93 P HA -0.188 nan 4.420 nan 0.000 0.217 93 P C 1.733 179.033 177.300 -0.000 0.000 1.148 93 P CA 1.835 64.935 63.100 -0.001 0.000 0.834 93 P CB 0.326 32.027 31.700 0.000 0.000 0.783 94 G N 0.303 109.104 108.800 0.002 0.000 2.450 94 G HA2 -0.211 3.751 3.960 0.003 0.000 0.220 94 G HA3 -0.211 3.751 3.960 0.003 0.000 0.220 94 G C 1.701 176.601 174.900 0.000 0.000 1.130 94 G CA 0.495 45.597 45.100 0.003 0.000 0.760 94 G HN 0.265 nan 8.290 nan 0.000 0.557 95 L N 0.272 121.493 121.223 -0.003 0.000 2.179 95 L HA 0.093 4.435 4.340 0.003 0.000 0.208 95 L C 3.333 180.198 176.870 -0.007 0.000 1.096 95 L CA 0.708 55.544 54.840 -0.007 0.000 0.779 95 L CB -0.292 41.759 42.059 -0.013 0.000 0.922 95 L HN 0.294 nan 8.230 nan 0.000 0.443 96 A N 0.219 123.036 122.820 -0.006 0.000 1.930 96 A HA -0.200 4.121 4.320 0.003 0.000 0.217 96 A C 2.127 179.709 177.584 -0.004 0.000 1.175 96 A CA 1.499 53.533 52.037 -0.005 0.000 0.627 96 A CB -0.318 18.680 19.000 -0.004 0.000 0.815 96 A HN 0.440 nan 8.150 nan 0.000 0.443 97 E N -0.053 120.145 120.200 -0.002 0.000 2.072 97 E HA -0.101 4.251 4.350 0.003 0.000 0.191 97 E C 1.910 178.510 176.600 -0.001 0.000 0.985 97 E CA 1.008 57.407 56.400 -0.001 0.000 0.801 97 E CB -0.281 29.419 29.700 0.001 0.000 0.750 97 E HN 0.605 nan 8.360 nan 0.000 0.452 98 L N 0.339 121.561 121.223 -0.002 0.000 2.046 98 L HA -0.170 4.171 4.340 0.003 0.000 0.208 98 L C 2.517 179.384 176.870 -0.004 0.000 1.077 98 L CA 1.030 55.868 54.840 -0.002 0.000 0.747 98 L CB -0.322 41.736 42.059 -0.003 0.000 0.896 98 L HN 0.234 nan 8.230 nan 0.000 0.432 99 M N -1.038 118.559 119.600 -0.006 0.000 2.460 99 M HA -0.148 4.334 4.480 0.003 0.000 0.263 99 M C 1.866 178.163 176.300 -0.004 0.000 1.071 99 M CA 1.342 56.638 55.300 -0.007 0.000 1.096 99 M CB -0.220 32.374 32.600 -0.009 0.000 1.408 99 M HN 0.149 nan 8.290 nan 0.000 0.463 100 R N 0.309 120.807 120.500 -0.003 0.000 2.317 100 R HA 0.206 4.548 4.340 0.003 0.000 0.208 100 R C 0.445 176.744 176.300 -0.001 0.000 0.914 100 R CA -0.002 56.097 56.100 -0.002 0.000 1.060 100 R CB 0.102 30.401 30.300 -0.001 0.000 1.015 100 R HN 0.371 nan 8.270 nan 0.000 0.498 101 L N 0.630 121.853 121.223 -0.001 0.000 3.717 101 L HA -0.202 4.139 4.340 0.003 0.000 0.414 101 L C -0.280 176.591 176.870 0.001 0.000 1.228 101 L CA -0.070 54.771 54.840 0.000 0.000 0.918 101 L CB -1.984 40.075 42.059 0.000 0.000 1.865 101 L HN -0.079 nan 8.230 nan 0.000 0.922 102 V N 0.821 120.735 119.914 0.001 0.000 2.509 102 V HA 0.229 4.350 4.120 0.003 0.000 0.297 102 V C 1.808 177.904 176.094 0.002 0.000 1.014 102 V CA 1.443 63.744 62.300 0.001 0.000 1.127 102 V CB 0.773 32.597 31.823 0.001 0.000 0.925 102 V HN 0.791 nan 8.190 nan 0.000 0.480 103 G N 3.838 112.639 108.800 0.002 0.000 2.189 103 G HA2 -0.284 3.677 3.960 0.003 0.000 0.267 103 G HA3 -0.284 3.677 3.960 0.003 0.000 0.267 103 G C 0.565 175.466 174.900 0.003 0.000 0.975 103 G CA 0.576 45.678 45.100 0.003 0.000 0.644 103 G HN 0.655 nan 8.290 nan 0.000 0.537 104 L N -0.763 120.461 121.223 0.003 0.000 2.446 104 L HA 0.228 4.570 4.340 0.003 0.000 0.219 104 L C 1.853 178.725 176.870 0.003 0.000 1.116 104 L CA 0.642 55.484 54.840 0.003 0.000 0.844 104 L CB -0.118 41.943 42.059 0.004 0.000 0.970 104 L HN 0.343 nan 8.230 nan 0.000 0.457 105 R N -0.179 120.323 120.500 0.003 0.000 3.531 105 R HA -0.220 4.122 4.340 0.003 0.000 0.280 105 R C 0.899 177.201 176.300 0.002 0.000 1.130 105 R CA 0.552 56.654 56.100 0.002 0.000 0.757 105 R CB -1.729 28.573 30.300 0.003 0.000 1.218 105 R HN 0.411 nan 8.270 nan 0.000 0.454 106 K N -0.341 120.060 120.400 0.002 0.000 2.225 106 K HA 0.093 4.414 4.320 0.003 0.000 0.204 106 K C 0.208 176.809 176.600 0.002 0.000 1.047 106 K CA 1.052 57.340 56.287 0.002 0.000 0.970 106 K CB 0.691 33.192 32.500 0.002 0.000 0.939 106 K HN 0.042 nan 8.250 nan 0.000 0.472 107 T N 1.508 116.063 114.554 0.001 0.000 3.355 107 T HA 0.187 4.539 4.350 0.003 0.000 0.324 107 T C -2.491 172.210 174.700 0.001 0.000 0.932 107 T CA -0.985 61.116 62.100 0.001 0.000 1.032 107 T CB 2.104 70.972 68.868 0.001 0.000 1.027 107 T HN -0.150 nan 8.240 nan 0.000 0.456 108 P HA -0.024 nan 4.420 nan 0.000 0.216 108 P C 1.684 178.985 177.300 0.001 0.000 1.153 108 P CA 0.562 63.662 63.100 0.001 0.000 0.848 108 P CB 0.094 31.795 31.700 0.001 0.000 0.787 109 M N -0.622 118.979 119.600 0.001 0.000 2.346 109 M HA -0.079 4.403 4.480 0.003 0.000 0.263 109 M C 1.798 178.098 176.300 0.001 0.000 1.064 109 M CA 1.075 56.375 55.300 0.001 0.000 1.083 109 M CB -1.416 31.184 32.600 0.001 0.000 1.399 109 M HN -0.156 nan 8.290 nan 0.000 0.435 110 A N -0.813 122.008 122.820 0.001 0.000 2.125 110 A HA 0.040 4.362 4.320 0.003 0.000 0.219 110 A C 2.242 179.826 177.584 -0.000 0.000 1.156 110 A CA 1.574 53.611 52.037 0.000 0.000 0.671 110 A CB -1.015 17.985 19.000 -0.000 0.000 0.794 110 A HN 0.521 nan 8.150 nan 0.000 0.459 111 A N -0.497 122.324 122.820 0.000 0.000 2.121 111 A HA 0.141 4.463 4.320 0.003 0.000 0.218 111 A C 1.817 179.401 177.584 -0.000 0.000 1.154 111 A CA 0.922 52.959 52.037 0.000 0.000 0.679 111 A CB -0.426 18.574 19.000 0.000 0.000 0.795 111 A HN 0.486 nan 8.150 nan 0.000 0.458 112 L N -0.327 120.896 121.223 0.000 0.000 2.554 112 L HA 0.054 4.396 4.340 0.003 0.000 0.226 112 L C 1.253 178.122 176.870 -0.000 0.000 1.137 112 L CA -0.016 54.824 54.840 0.000 0.000 0.863 112 L CB -0.178 41.881 42.059 0.000 0.000 0.985 112 L HN 0.333 nan 8.230 nan 0.000 0.451 113 S N 0.562 116.262 115.700 -0.000 0.000 2.531 113 S HA 0.129 4.601 4.470 0.003 0.000 0.279 113 S C 1.127 175.726 174.600 -0.001 0.000 1.305 113 S CA -0.353 57.847 58.200 -0.000 0.000 1.058 113 S CB 0.499 63.699 63.200 -0.001 0.000 0.899 113 S HN 0.291 nan 8.310 nan 0.000 0.493 114 R N 3.328 123.827 120.500 -0.002 0.000 2.388 114 R HA 0.182 4.523 4.340 0.003 0.000 0.247 114 R C 1.197 177.495 176.300 -0.004 0.000 0.931 114 R CA -0.002 56.096 56.100 -0.003 0.000 1.082 114 R CB 0.018 30.316 30.300 -0.003 0.000 1.135 114 R HN 0.664 nan 8.270 nan 0.000 0.525 115 G N 1.419 110.218 108.800 -0.003 0.000 2.414 115 G HA2 0.214 4.176 3.960 0.003 0.000 0.236 115 G HA3 0.214 4.176 3.960 0.003 0.000 0.236 115 G C 0.385 175.282 174.900 -0.005 0.000 1.293 115 G CA -0.264 44.833 45.100 -0.004 0.000 0.869 115 G HN 0.079 nan 8.290 nan 0.000 0.556 116 V N 0.065 119.975 119.914 -0.005 0.000 3.193 116 V HA 0.981 5.103 4.120 0.003 0.000 0.320 116 V C 0.276 176.366 176.094 -0.006 0.000 1.112 116 V CA -0.704 61.592 62.300 -0.006 0.000 1.026 116 V CB 1.586 33.405 31.823 -0.006 0.000 1.128 116 V HN 1.540 nan 8.190 nan 0.000 0.452 117 A N -0.198 122.618 122.820 -0.007 0.000 2.455 117 A HA 1.035 5.357 4.320 0.003 0.000 0.300 117 A C -0.120 177.459 177.584 -0.008 0.000 1.040 117 A CA 0.056 52.088 52.037 -0.009 0.000 0.697 117 A CB 1.431 20.424 19.000 -0.012 0.000 1.265 117 A HN 2.256 nan 8.150 nan 0.000 0.407 118 G N -0.701 108.093 108.800 -0.009 0.000 2.488 118 G HA2 0.598 4.560 3.960 0.003 0.000 0.301 118 G HA3 0.598 4.560 3.960 0.003 0.000 0.301 118 G C -1.884 173.011 174.900 -0.008 0.000 1.339 118 G CA -0.190 44.905 45.100 -0.008 0.000 0.803 118 G HN 1.264 nan 8.290 nan 0.000 0.482 119 V N 0.257 120.167 119.914 -0.007 0.000 2.680 119 V HA 0.783 4.905 4.120 0.003 0.000 0.309 119 V C -0.107 175.988 176.094 0.001 0.000 1.052 119 V CA -0.807 61.490 62.300 -0.005 0.000 0.908 119 V CB 1.838 33.654 31.823 -0.011 0.000 1.001 119 V HN 0.812 nan 8.190 nan 0.000 0.431 120 R N 2.340 122.845 120.500 0.008 0.000 2.483 120 R HA 0.590 4.931 4.340 0.003 0.000 0.303 120 R C 0.724 177.035 176.300 0.017 0.000 0.987 120 R CA 0.616 56.724 56.100 0.012 0.000 0.881 120 R CB 1.393 31.703 30.300 0.017 0.000 1.177 120 R HN 1.095 nan 8.270 nan 0.000 0.451 121 G N 3.868 112.677 108.800 0.014 0.000 2.602 121 G HA2 -0.383 3.579 3.960 0.003 0.000 0.310 121 G HA3 -0.383 3.579 3.960 0.003 0.000 0.310 121 G C 0.197 175.105 174.900 0.014 0.000 1.183 121 G CA 0.411 45.520 45.100 0.016 0.000 0.979 121 G HN 0.625 nan 8.290 nan 0.000 0.545 122 R N 0.889 121.400 120.500 0.019 0.000 2.748 122 R HA 0.435 4.777 4.340 0.003 0.000 0.395 122 R C -0.657 175.652 176.300 0.016 0.000 1.128 122 R CA 0.275 56.384 56.100 0.016 0.000 1.042 122 R CB 0.828 31.142 30.300 0.024 0.000 1.392 122 R HN 0.368 nan 8.270 nan 0.000 0.582 123 T N 0.956 115.520 114.554 0.017 0.000 2.841 123 T HA 0.282 4.634 4.350 0.003 0.000 0.285 123 T C -1.129 173.574 174.700 0.006 0.000 0.991 123 T CA -0.571 61.541 62.100 0.022 0.000 0.966 123 T CB 1.951 70.850 68.868 0.053 0.000 0.962 123 T HN -0.010 nan 8.240 nan 0.000 0.438 124 L N 4.515 125.729 121.223 -0.014 0.000 2.292 124 L HA 0.674 5.016 4.340 0.003 0.000 0.284 124 L C -1.345 175.524 176.870 -0.002 0.000 1.065 124 L CA -0.343 54.481 54.840 -0.027 0.000 0.806 124 L CB 0.275 42.293 42.059 -0.070 0.000 1.175 124 L HN 0.524 nan 8.230 nan 0.000 0.431 125 I N 6.047 126.619 120.570 0.003 0.000 2.436 125 I HA 0.461 4.632 4.170 0.003 0.000 0.289 125 I C -1.017 175.102 176.117 0.003 0.000 1.010 125 I CA -0.280 61.030 61.300 0.018 0.000 1.098 125 I CB 1.715 39.730 38.000 0.025 0.000 1.266 125 I HN 0.346 nan 8.210 nan 0.000 0.434 126 L N 5.793 127.018 121.223 0.004 0.000 2.365 126 L HA 0.475 4.816 4.340 0.003 0.000 0.273 126 L C -0.259 176.613 176.870 0.003 0.000 1.000 126 L CA -0.383 54.454 54.840 -0.005 0.000 0.819 126 L CB 1.698 43.745 42.059 -0.019 0.000 1.284 126 L HN 0.472 nan 8.230 nan 0.000 0.418 127 N N 3.840 122.539 118.700 -0.000 0.000 2.500 127 N HA 0.491 5.233 4.740 0.003 0.000 0.236 127 N C -0.977 174.534 175.510 0.001 0.000 1.022 127 N CA -0.448 52.604 53.050 0.002 0.000 0.935 127 N CB 0.777 39.263 38.487 -0.002 0.000 1.147 127 N HN 0.381 nan 8.380 nan 0.000 0.512 128 L N 3.038 124.265 121.223 0.006 0.000 2.399 128 L HA 0.507 4.848 4.340 0.003 0.000 0.265 128 L C -1.987 174.887 176.870 0.008 0.000 1.089 128 L CA -1.981 52.861 54.840 0.003 0.000 0.802 128 L CB 0.728 42.789 42.059 0.004 0.000 1.180 128 L HN 0.210 nan 8.230 nan 0.000 0.454 129 P HA 0.021 nan 4.420 nan 0.000 0.271 129 P C 0.381 177.689 177.300 0.014 0.000 1.244 129 P CA -0.055 63.049 63.100 0.008 0.000 0.793 129 P CB 0.561 32.264 31.700 0.004 0.000 0.984 130 G N -0.678 108.130 108.800 0.015 0.000 2.683 130 G HA2 -0.013 3.948 3.960 0.003 0.000 0.213 130 G HA3 -0.013 3.948 3.960 0.003 0.000 0.213 130 G C 0.372 175.284 174.900 0.020 0.000 1.142 130 G CA 0.242 45.355 45.100 0.021 0.000 0.793 130 G HN 0.605 nan 8.290 nan 0.000 0.534 131 S N 0.214 115.922 115.700 0.014 0.000 2.610 131 S HA 0.429 4.900 4.470 0.003 0.000 0.273 131 S C -1.558 173.047 174.600 0.009 0.000 1.274 131 S CA -1.113 57.094 58.200 0.011 0.000 1.023 131 S CB 2.373 65.578 63.200 0.007 0.000 0.962 131 S HN -0.118 nan 8.310 nan 0.000 0.523 132 P HA -0.120 nan 4.420 nan 0.000 0.215 132 P C 1.443 178.741 177.300 -0.003 0.000 1.157 132 P CA 1.252 64.352 63.100 0.000 0.000 0.868 132 P CB 0.076 31.773 31.700 -0.004 0.000 0.788 133 K N -0.415 119.984 120.400 -0.002 0.000 2.026 133 K HA -0.096 4.225 4.320 0.003 0.000 0.208 133 K C 2.216 178.815 176.600 -0.002 0.000 1.048 133 K CA 1.847 58.132 56.287 -0.003 0.000 0.929 133 K CB -1.059 31.440 32.500 -0.002 0.000 0.713 133 K HN 0.059 nan 8.250 nan 0.000 0.439 134 G N 0.497 109.297 108.800 -0.000 0.000 2.433 134 G HA2 -0.265 3.696 3.960 0.003 0.000 0.216 134 G HA3 -0.265 3.696 3.960 0.003 0.000 0.216 134 G C 1.606 176.505 174.900 -0.002 0.000 1.186 134 G CA 0.973 46.073 45.100 0.000 0.000 0.779 134 G HN 0.450 nan 8.290 nan 0.000 0.543 135 A N 0.560 123.380 122.820 0.000 0.000 1.908 135 A HA -0.048 4.274 4.320 0.003 0.000 0.218 135 A C 2.327 179.905 177.584 -0.011 0.000 1.181 135 A CA 1.948 53.983 52.037 -0.002 0.000 0.627 135 A CB -0.488 18.515 19.000 0.006 0.000 0.818 135 A HN 0.377 nan 8.150 nan 0.000 0.445 136 R N -0.129 120.364 120.500 -0.011 0.000 2.070 136 R HA -0.169 4.173 4.340 0.003 0.000 0.233 136 R C 2.081 178.373 176.300 -0.014 0.000 1.137 136 R CA 1.876 57.966 56.100 -0.016 0.000 0.945 136 R CB -0.323 29.969 30.300 -0.013 0.000 0.845 136 R HN 0.688 nan 8.270 nan 0.000 0.430 137 E N -0.209 119.986 120.200 -0.009 0.000 2.077 137 E HA -0.128 4.224 4.350 0.003 0.000 0.193 137 E C 2.083 178.678 176.600 -0.008 0.000 0.989 137 E CA 1.484 57.880 56.400 -0.006 0.000 0.800 137 E CB 0.003 29.701 29.700 -0.004 0.000 0.746 137 E HN 0.309 nan 8.360 nan 0.000 0.452 138 S N 1.113 116.807 115.700 -0.010 0.000 2.383 138 S HA -0.125 4.347 4.470 0.003 0.000 0.227 138 S C 1.909 176.497 174.600 -0.020 0.000 1.026 138 S CA 0.633 58.826 58.200 -0.012 0.000 0.981 138 S CB -0.130 63.064 63.200 -0.011 0.000 0.818 138 S HN 0.117 nan 8.310 nan 0.000 0.472 139 L N 2.035 123.241 121.223 -0.029 0.000 2.109 139 L HA 0.049 4.391 4.340 0.003 0.000 0.207 139 L C 1.964 178.809 176.870 -0.041 0.000 1.086 139 L CA 1.674 56.485 54.840 -0.048 0.000 0.760 139 L CB -0.625 41.394 42.059 -0.066 0.000 0.910 139 L HN 0.224 nan 8.230 nan 0.000 0.437 140 E N -0.502 119.684 120.200 -0.024 0.000 2.204 140 E HA -0.168 4.184 4.350 0.003 0.000 0.194 140 E C 2.126 178.726 176.600 -0.001 0.000 0.989 140 E CA 0.910 57.304 56.400 -0.009 0.000 0.824 140 E CB -0.209 29.490 29.700 -0.001 0.000 0.756 140 E HN 0.634 nan 8.360 nan 0.000 0.477 141 A N 1.128 123.945 122.820 -0.005 0.000 1.969 141 A HA -0.120 4.202 4.320 0.003 0.000 0.218 141 A C 2.448 180.031 177.584 -0.001 0.000 1.169 141 A CA 1.458 53.494 52.037 -0.001 0.000 0.635 141 A CB -0.431 18.567 19.000 -0.003 0.000 0.810 141 A HN 0.239 nan 8.150 nan 0.000 0.445 142 V N -3.112 116.795 119.914 -0.010 0.000 3.174 142 V HA 0.044 4.166 4.120 0.003 0.000 0.254 142 V C 2.091 178.182 176.094 -0.004 0.000 1.120 142 V CA 1.032 63.325 62.300 -0.012 0.000 1.114 142 V CB -0.716 31.091 31.823 -0.027 0.000 0.756 142 V HN 0.251 nan 8.190 nan 0.000 0.467 143 L N 1.707 122.928 121.223 -0.003 0.000 2.034 143 L HA -0.077 4.265 4.340 0.003 0.000 0.217 143 L C 0.078 176.986 176.870 0.063 0.000 1.077 143 L CA 2.767 57.626 54.840 0.030 0.000 0.769 143 L CB -1.760 40.321 42.059 0.037 0.000 0.890 143 L HN 0.293 nan 8.230 nan 0.000 0.435 144 P HA -0.133 nan 4.420 nan 0.000 0.218 144 P C 1.346 178.674 177.300 0.047 0.000 1.148 144 P CA 1.908 65.042 63.100 0.057 0.000 0.822 144 P CB -0.088 31.639 31.700 0.046 0.000 0.784 145 V N -5.448 114.484 119.914 0.030 0.000 3.528 145 V HA 0.192 4.314 4.120 0.003 0.000 0.294 145 V C 1.656 177.751 176.094 0.001 0.000 1.404 145 V CA -0.003 62.316 62.300 0.032 0.000 1.065 145 V CB -0.765 31.079 31.823 0.035 0.000 0.904 145 V HN -0.086 nan 8.190 nan 0.000 0.435 146 L N 1.605 122.818 121.223 -0.015 0.000 2.017 146 L HA 0.157 4.499 4.340 0.003 0.000 0.208 146 L C -0.083 176.675 176.870 -0.188 0.000 1.073 146 L CA 2.395 57.211 54.840 -0.040 0.000 0.745 146 L CB -1.413 40.681 42.059 0.059 0.000 0.894 146 L HN 0.260 nan 8.230 nan 0.000 0.432 147 P HA -0.175 nan 4.420 nan 0.000 0.216 147 P C 1.280 178.109 177.300 -0.785 0.000 1.153 147 P CA 1.514 64.092 63.100 -0.871 0.000 0.848 147 P CB -0.065 30.619 31.700 -1.694 0.000 0.787 148 H N -0.043 118.763 119.070 -0.440 0.000 2.352 148 H HA -0.084 4.474 4.556 0.003 0.000 0.299 148 H C 1.823 177.089 175.328 -0.103 0.000 1.097 148 H CA 2.010 58.025 56.048 -0.056 0.000 1.311 148 H CB -0.760 29.047 29.762 0.076 0.000 1.377 148 H HN -0.052 nan 8.280 nan 0.000 0.504 149 A N 0.477 123.219 122.820 -0.130 0.000 1.883 149 A HA -0.143 4.179 4.320 0.003 0.000 0.217 149 A C 2.554 179.965 177.584 -0.288 0.000 1.186 149 A CA 1.720 53.657 52.037 -0.166 0.000 0.624 149 A CB -0.987 17.950 19.000 -0.105 0.000 0.822 149 A HN 0.478 nan 8.150 nan 0.000 0.444 150 L N 0.498 121.434 121.223 -0.479 0.000 2.083 150 L HA -0.185 4.156 4.340 0.003 0.000 0.209 150 L C 3.022 179.559 176.870 -0.554 0.000 1.083 150 L CA 1.515 55.923 54.840 -0.720 0.000 0.752 150 L CB -0.439 40.715 42.059 -1.507 0.000 0.899 150 L HN 0.632 nan 8.230 nan 0.000 0.433 151 S N -0.139 115.344 115.700 -0.362 0.000 2.382 151 S HA -0.154 4.318 4.470 0.003 0.000 0.228 151 S C 1.915 176.504 174.600 -0.020 0.000 1.027 151 S CA 0.921 59.160 58.200 0.066 0.000 0.991 151 S CB -0.594 62.795 63.200 0.316 0.000 0.823 151 S HN 0.369 nan 8.310 nan 0.000 0.469 152 L N 0.781 121.918 121.223 -0.144 0.000 2.072 152 L HA 0.014 4.355 4.340 0.003 0.000 0.205 152 L C 2.734 179.563 176.870 -0.067 0.000 1.079 152 L CA 0.818 55.592 54.840 -0.110 0.000 0.752 152 L CB -0.603 41.362 42.059 -0.156 0.000 0.906 152 L HN 0.242 nan 8.230 nan 0.000 0.436 153 V N -0.151 119.707 119.914 -0.094 0.000 2.358 153 V HA -0.241 3.880 4.120 0.003 0.000 0.246 153 V C 2.628 178.704 176.094 -0.030 0.000 1.047 153 V CA 2.386 64.647 62.300 -0.064 0.000 1.035 153 V CB -0.726 31.042 31.823 -0.090 0.000 0.658 153 V HN 0.669 nan 8.190 nan 0.000 0.452 154 T N -3.303 111.238 114.554 -0.022 0.000 3.051 154 T HA 0.272 4.623 4.350 0.003 0.000 0.255 154 T C 1.636 176.380 174.700 0.073 0.000 1.085 154 T CA 1.039 63.165 62.100 0.043 0.000 1.109 154 T CB 0.634 69.566 68.868 0.106 0.000 0.921 154 T HN 0.963 nan 8.240 nan 0.000 0.488 155 G N 1.553 110.396 108.800 0.073 0.000 2.162 155 G HA2 -0.256 3.705 3.960 0.003 0.000 0.260 155 G HA3 -0.256 3.705 3.960 0.003 0.000 0.260 155 G C -0.045 174.925 174.900 0.116 0.000 0.976 155 G CA 0.348 45.494 45.100 0.077 0.000 0.655 155 G HN 0.687 nan 8.290 nan 0.000 0.533 156 K N 1.418 121.935 120.400 0.196 0.000 2.118 156 K HA 0.518 4.839 4.320 0.003 0.000 0.267 156 K C -2.000 174.759 176.600 0.265 0.000 0.991 156 K CA -1.617 54.791 56.287 0.201 0.000 0.916 156 K CB 1.838 34.468 32.500 0.217 0.000 1.041 156 K HN 0.143 nan 8.250 nan 0.000 0.455 157 P HA 0.286 nan 4.420 nan 0.000 0.279 157 P C -1.130 176.234 177.300 0.108 0.000 1.276 157 P CA -0.476 62.708 63.100 0.139 0.000 0.801 157 P CB 0.712 32.421 31.700 0.015 0.000 1.127 158 W N -1.331 119.905 121.300 -0.106 0.000 3.146 158 W HA 0.435 5.096 4.660 0.002 0.000 0.319 158 W C -1.654 174.838 176.519 -0.045 0.000 1.258 158 W CA -0.934 56.295 57.345 -0.194 0.000 1.189 158 W CB 0.670 30.019 29.460 -0.185 0.000 1.412 158 W HN 0.073 nan 8.180 nan 0.000 0.567 159 K N 2.123 122.541 120.400 0.031 0.000 2.182 159 K HA 0.222 4.544 4.320 0.003 0.000 0.262 159 K C 0.052 176.676 176.600 0.040 0.000 0.957 159 K CA -0.785 55.451 56.287 -0.084 0.000 0.842 159 K CB 2.064 34.591 32.500 0.045 0.000 1.099 159 K HN 0.534 nan 8.250 nan 0.000 0.438 160 E N 1.408 121.487 120.200 -0.202 0.000 1.893 160 E HA 0.456 4.808 4.350 0.003 0.000 0.269 160 E C -0.048 176.567 176.600 0.025 0.000 1.129 160 E CA -0.613 55.781 56.400 -0.010 0.000 0.904 160 E CB 0.164 29.787 29.700 -0.128 0.000 1.077 160 E HN 0.686 nan 8.360 nan 0.000 0.407 161 G N 1.949 110.778 108.800 0.048 0.000 2.364 161 G HA2 0.041 4.002 3.960 0.003 0.000 0.286 161 G HA3 0.041 4.002 3.960 0.003 0.000 0.286 161 G C -1.642 173.186 174.900 -0.120 0.000 1.241 161 G CA -1.020 44.051 45.100 -0.048 0.000 0.887 161 G HN 0.568 nan 8.290 nan 0.000 0.484 162 H N 0.389 119.319 119.070 -0.234 0.000 2.582 162 H HA 0.722 5.279 4.556 0.002 0.000 0.345 162 H C -0.081 175.007 175.328 -0.400 0.000 1.104 162 H CA 0.180 56.112 56.048 -0.193 0.000 1.390 162 H CB 0.514 30.222 29.762 -0.089 0.000 1.461 162 H HN 0.475 nan 8.280 nan 0.000 0.551 163 H N 0.000 118.690 119.070 -0.634 0.000 2.539 163 H HA 0.000 4.557 4.556 0.002 0.000 0.296 163 H CA 0.000 55.794 56.048 -0.424 0.000 1.023 163 H CB 0.000 29.637 29.762 -0.208 0.000 1.292 163 H HN 0.000 nan 8.280 nan 0.000 0.496