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 1ahw_1_E DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGAE LVRPGALVKL ScKASGFNIK DYYMHWVKQR PEQGLEWIGL DATA SEQUENCE IDPENGNTIY DPKFQGKASI TADTSSNTAY LQLSSLTSED TAVYYcARDN DATA SEQUENCE SYYFDYWGQG TTLTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 I N 2.999 123.527 120.570 -0.070 0.000 2.488 2 I HA 0.324 4.494 4.170 0.001 0.000 0.299 2 I C -0.151 175.844 176.117 -0.204 0.000 0.984 2 I CA -0.154 61.022 61.300 -0.207 0.000 1.250 2 I CB 1.498 39.091 38.000 -0.678 0.000 1.389 2 I HN 0.244 nan 8.210 nan 0.000 0.488 3 Q N 4.875 124.595 119.800 -0.135 0.000 2.646 3 Q HA 0.468 4.808 4.340 0.001 0.000 0.260 3 Q C -2.413 173.593 176.000 0.009 0.000 0.975 3 Q CA -0.910 54.855 55.803 -0.062 0.000 0.936 3 Q CB 1.478 30.210 28.738 -0.010 0.000 1.591 3 Q HN 0.394 nan 8.270 nan 0.000 0.412 4 L N 2.490 123.718 121.223 0.008 0.000 2.325 4 L HA 0.417 4.757 4.340 0.001 0.000 0.281 4 L C -0.537 176.336 176.870 0.004 0.000 1.004 4 L CA -0.337 54.505 54.840 0.003 0.000 0.823 4 L CB 1.937 43.980 42.059 -0.027 0.000 1.236 4 L HN 0.542 nan 8.230 nan 0.000 0.415 5 Q N 3.962 123.755 119.800 -0.012 0.000 2.222 5 Q HA 0.542 4.883 4.340 0.001 0.000 0.252 5 Q C -1.046 174.958 176.000 0.006 0.000 0.926 5 Q CA -0.599 55.204 55.803 -0.001 0.000 0.899 5 Q CB 2.181 30.913 28.738 -0.010 0.000 1.250 5 Q HN 0.483 nan 8.270 nan 0.000 0.441 6 Q N 0.461 120.278 119.800 0.027 0.000 2.359 6 Q HA 0.302 4.642 4.340 0.001 0.000 0.274 6 Q C 0.258 176.281 176.000 0.038 0.000 1.074 6 Q CA -0.534 55.300 55.803 0.051 0.000 0.810 6 Q CB 2.010 30.791 28.738 0.072 0.000 1.342 6 Q HN 0.620 nan 8.270 nan 0.000 0.427 7 S N 0.730 116.454 115.700 0.041 0.000 2.440 7 S HA -0.206 4.264 4.470 0.001 0.000 0.240 7 S C 1.416 176.020 174.600 0.005 0.000 1.014 7 S CA 1.347 59.557 58.200 0.016 0.000 0.980 7 S CB -0.272 62.934 63.200 0.009 0.000 0.775 7 S HN 1.022 nan 8.310 nan 0.000 0.499 8 G N 1.526 110.336 108.800 0.016 0.000 3.639 8 G HA2 -0.317 3.643 3.960 0.001 0.000 0.224 8 G HA3 -0.317 3.643 3.960 0.001 0.000 0.224 8 G C 0.251 175.144 174.900 -0.012 0.000 1.339 8 G CA 0.571 45.673 45.100 0.003 0.000 0.933 8 G HN 1.157 nan 8.290 nan 0.000 0.568 9 A N -0.838 121.965 122.820 -0.029 0.000 2.389 9 A HA 0.899 5.220 4.320 0.001 0.000 0.293 9 A C -0.022 177.539 177.584 -0.039 0.000 1.186 9 A CA 0.785 52.792 52.037 -0.050 0.000 0.828 9 A CB 1.634 20.577 19.000 -0.095 0.000 1.369 9 A HN 1.213 nan 8.150 nan 0.000 0.446 10 E N -0.761 119.411 120.200 -0.046 0.000 2.380 10 E HA 0.171 4.521 4.350 0.001 0.000 0.280 10 E C -1.831 174.755 176.600 -0.023 0.000 1.100 10 E CA -0.079 56.302 56.400 -0.033 0.000 0.608 10 E CB -0.093 29.591 29.700 -0.027 0.000 1.174 10 E HN 0.633 nan 8.360 nan 0.000 0.413 11 L N 1.893 123.104 121.223 -0.019 0.000 2.416 11 L HA 0.676 5.016 4.340 0.001 0.000 0.272 11 L C -0.888 176.002 176.870 0.033 0.000 1.161 11 L CA 0.021 54.872 54.840 0.018 0.000 0.845 11 L CB 0.987 43.078 42.059 0.054 0.000 1.119 11 L HN 0.191 nan 8.230 nan 0.000 0.464 12 V N 4.451 124.396 119.914 0.051 0.000 3.012 12 V HA 0.589 4.709 4.120 0.001 0.000 0.307 12 V C -0.604 175.521 176.094 0.052 0.000 1.166 12 V CA -1.110 61.211 62.300 0.036 0.000 0.974 12 V CB 2.083 33.910 31.823 0.007 0.000 1.040 12 V HN 0.603 nan 8.190 nan 0.000 0.428 13 R N 3.088 123.611 120.500 0.039 0.000 2.357 13 R HA 0.449 4.790 4.340 0.001 0.000 0.296 13 R C -2.582 173.736 176.300 0.030 0.000 1.052 13 R CA -2.706 53.418 56.100 0.040 0.000 0.988 13 R CB 0.249 30.568 30.300 0.031 0.000 1.025 13 R HN 0.420 nan 8.270 nan 0.000 0.469 14 P HA -0.082 nan 4.420 nan 0.000 0.266 14 P C 0.787 178.097 177.300 0.017 0.000 1.186 14 P CA 0.882 63.999 63.100 0.028 0.000 0.767 14 P CB 0.499 32.217 31.700 0.031 0.000 0.820 15 G N 0.912 109.720 108.800 0.013 0.000 2.498 15 G HA2 -0.278 3.682 3.960 0.001 0.000 0.229 15 G HA3 -0.278 3.682 3.960 0.001 0.000 0.229 15 G C 0.572 175.473 174.900 0.001 0.000 1.156 15 G CA 0.427 45.531 45.100 0.007 0.000 0.680 15 G HN 0.890 nan 8.290 nan 0.000 0.512 16 A N 0.214 123.034 122.820 0.000 0.000 2.387 16 A HA 0.670 4.991 4.320 0.001 0.000 0.251 16 A C 0.476 178.050 177.584 -0.018 0.000 1.113 16 A CA 1.190 53.222 52.037 -0.008 0.000 0.794 16 A CB 0.099 19.096 19.000 -0.006 0.000 1.069 16 A HN 2.087 nan 8.150 nan 0.000 0.506 17 L N -1.530 119.676 121.223 -0.028 0.000 2.301 17 L HA 0.948 5.288 4.340 0.001 0.000 0.264 17 L C -0.458 176.376 176.870 -0.060 0.000 1.016 17 L CA -0.922 53.891 54.840 -0.045 0.000 0.821 17 L CB 1.627 43.660 42.059 -0.044 0.000 1.346 17 L HN 0.925 nan 8.230 nan 0.000 0.429 18 V N 0.734 120.593 119.914 -0.091 0.000 3.077 18 V HA 0.559 4.679 4.120 0.001 0.000 0.299 18 V C -1.611 174.393 176.094 -0.150 0.000 1.276 18 V CA -0.594 61.641 62.300 -0.108 0.000 0.993 18 V CB 2.208 33.960 31.823 -0.118 0.000 1.076 18 V HN 1.082 nan 8.190 nan 0.000 0.434 19 K N 5.838 126.165 120.400 -0.121 0.000 2.483 19 K HA 0.653 4.974 4.320 0.001 0.000 0.256 19 K C -1.455 175.087 176.600 -0.097 0.000 0.961 19 K CA -0.610 55.607 56.287 -0.116 0.000 0.873 19 K CB 1.371 33.845 32.500 -0.043 0.000 1.107 19 K HN 0.704 nan 8.250 nan 0.000 0.432 20 L N 2.155 123.244 121.223 -0.223 0.000 2.439 20 L HA 0.436 4.776 4.340 0.001 0.000 0.259 20 L C 0.269 177.085 176.870 -0.089 0.000 1.129 20 L CA -0.524 54.209 54.840 -0.178 0.000 0.803 20 L CB 1.635 43.501 42.059 -0.322 0.000 1.161 20 L HN 0.725 nan 8.230 nan 0.000 0.462 21 S N -0.804 114.899 115.700 0.005 0.000 2.599 21 S HA 0.630 5.101 4.470 0.001 0.000 0.294 21 S C -0.984 173.667 174.600 0.085 0.000 1.094 21 S CA -0.854 57.298 58.200 -0.080 0.000 0.931 21 S CB 1.871 64.987 63.200 -0.141 0.000 1.093 21 S HN 0.687 nan 8.310 nan 0.000 0.488 22 c N 2.253 120.830 118.600 -0.037 0.000 2.789 22 c HA 0.585 5.156 4.570 0.001 0.000 0.324 22 c C -0.420 173.592 174.090 -0.130 0.000 1.042 22 c CA -0.549 55.744 56.329 -0.060 0.000 1.396 22 c CB -0.562 41.849 42.510 -0.165 0.000 1.870 22 c HN 1.060 nan 8.230 nan 0.000 0.470 23 K N 4.200 124.542 120.400 -0.097 0.000 2.312 23 K HA 0.645 4.965 4.320 0.001 0.000 0.287 23 K C 0.250 176.795 176.600 -0.092 0.000 1.062 23 K CA -0.007 56.219 56.287 -0.102 0.000 0.934 23 K CB 0.935 33.392 32.500 -0.072 0.000 1.027 23 K HN 0.828 nan 8.250 nan 0.000 0.478 24 A N 3.106 125.836 122.820 -0.150 0.000 2.327 24 A HA 0.445 4.765 4.320 0.001 0.000 0.283 24 A C -0.881 176.579 177.584 -0.207 0.000 1.127 24 A CA -0.455 51.458 52.037 -0.207 0.000 0.810 24 A CB 0.720 19.371 19.000 -0.582 0.000 1.066 24 A HN 0.685 nan 8.150 nan 0.000 0.492 25 S N 0.287 115.929 115.700 -0.097 0.000 2.720 25 S HA 0.627 5.097 4.470 0.001 0.000 0.278 25 S C 0.397 175.007 174.600 0.018 0.000 1.172 25 S CA 0.007 58.165 58.200 -0.070 0.000 1.019 25 S CB 1.277 64.457 63.200 -0.033 0.000 1.049 25 S HN 2.308 nan 8.310 nan 0.000 0.483 26 G N 1.709 110.508 108.800 -0.002 0.000 2.192 26 G HA2 -0.078 3.882 3.960 0.001 0.000 0.193 26 G HA3 -0.078 3.882 3.960 0.001 0.000 0.193 26 G C -0.318 174.704 174.900 0.203 0.000 0.999 26 G CA 0.243 45.391 45.100 0.080 0.000 0.659 26 G HN 1.454 nan 8.290 nan 0.000 0.503 27 F N -1.354 118.556 119.950 -0.066 0.000 2.807 27 F HA 0.746 5.274 4.527 0.000 0.000 0.316 27 F C -1.409 174.397 175.800 0.011 0.000 1.162 27 F CA -1.885 56.115 58.000 -0.001 0.000 0.910 27 F CB 0.664 39.663 39.000 -0.002 0.000 1.314 27 F HN 0.048 nan 8.300 nan 0.000 0.454 28 N N 2.024 120.654 118.700 -0.117 0.000 2.444 28 N HA 0.333 5.073 4.740 0.001 0.000 0.262 28 N C 0.716 176.140 175.510 -0.142 0.000 0.974 28 N CA -0.678 52.233 53.050 -0.232 0.000 0.933 28 N CB 1.203 39.642 38.487 -0.081 0.000 1.137 28 N HN 0.922 nan 8.380 nan 0.000 0.498 29 I N 1.755 122.130 120.570 -0.326 0.000 3.010 29 I HA -0.153 4.017 4.170 0.001 0.000 0.271 29 I C 1.340 177.468 176.117 0.018 0.000 1.293 29 I CA 1.168 62.441 61.300 -0.044 0.000 1.452 29 I CB -0.017 37.927 38.000 -0.093 0.000 1.082 29 I HN 0.494 nan 8.210 nan 0.000 0.484 30 K N -0.168 120.206 120.400 -0.044 0.000 2.400 30 K HA 0.038 4.358 4.320 0.001 0.000 0.194 30 K C 0.831 177.350 176.600 -0.135 0.000 1.033 30 K CA 0.612 56.854 56.287 -0.075 0.000 1.021 30 K CB -0.076 32.381 32.500 -0.071 0.000 0.808 30 K HN 0.261 nan 8.250 nan 0.000 0.505 31 D N -0.163 120.153 120.400 -0.140 0.000 2.348 31 D HA 0.034 4.675 4.640 0.001 0.000 0.211 31 D C -0.209 175.726 176.300 -0.609 0.000 0.998 31 D CA 0.655 54.446 54.000 -0.349 0.000 0.873 31 D CB 0.183 40.743 40.800 -0.401 0.000 0.925 31 D HN 0.148 nan 8.370 nan 0.000 0.524 32 Y N -1.049 119.182 120.300 -0.115 0.000 2.686 32 Y HA 0.370 4.920 4.550 0.001 0.000 0.330 32 Y C -0.580 175.136 175.900 -0.307 0.000 1.082 32 Y CA -1.125 56.885 58.100 -0.150 0.000 1.158 32 Y CB 0.810 39.306 38.460 0.059 0.000 1.333 32 Y HN -0.275 nan 8.280 nan 0.000 0.519 33 Y N 1.287 121.729 120.300 0.236 0.000 2.334 33 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 33 Y C -0.390 175.535 175.900 0.041 0.000 0.960 33 Y CA -1.125 57.035 58.100 0.098 0.000 1.164 33 Y CB 0.856 39.393 38.460 0.128 0.000 1.155 33 Y HN 0.211 nan 8.280 nan 0.000 0.478 34 M N 4.045 123.679 119.600 0.056 0.000 2.235 34 M HA 0.241 4.721 4.480 0.001 0.000 0.351 34 M C -0.220 175.925 176.300 -0.258 0.000 1.178 34 M CA -0.001 55.254 55.300 -0.076 0.000 1.143 34 M CB 0.159 32.718 32.600 -0.069 0.000 1.530 34 M HN 0.633 nan 8.290 nan 0.000 0.461 35 H N 0.579 119.407 119.070 -0.403 0.000 2.768 35 H HA 0.387 4.943 4.556 0.000 0.000 0.371 35 H C -1.483 173.483 175.328 -0.604 0.000 1.151 35 H CA -0.432 55.363 56.048 -0.422 0.000 1.165 35 H CB 1.739 31.143 29.762 -0.597 0.000 1.722 35 H HN 0.685 nan 8.280 nan 0.000 0.543 36 W N 1.652 122.821 121.300 -0.218 0.000 2.739 36 W HA 0.474 5.134 4.660 0.000 0.000 0.331 36 W C -0.912 175.512 176.519 -0.159 0.000 1.049 36 W CA -0.489 56.751 57.345 -0.175 0.000 1.234 36 W CB 1.808 31.131 29.460 -0.228 0.000 1.404 36 W HN 0.152 nan 8.180 nan 0.000 0.477 37 V N 3.849 123.900 119.914 0.228 0.000 2.588 37 V HA 0.374 4.494 4.120 0.001 0.000 0.304 37 V C -0.135 176.102 176.094 0.239 0.000 1.042 37 V CA -1.441 61.014 62.300 0.259 0.000 0.877 37 V CB 1.603 33.673 31.823 0.412 0.000 0.996 37 V HN 0.428 nan 8.190 nan 0.000 0.425 38 K N 3.247 123.678 120.400 0.051 0.000 2.087 38 K HA 0.625 4.945 4.320 0.001 0.000 0.255 38 K C -0.594 176.006 176.600 -0.000 0.000 0.988 38 K CA -0.545 55.622 56.287 -0.200 0.000 0.915 38 K CB 1.181 33.594 32.500 -0.145 0.000 1.043 38 K HN 0.753 nan 8.250 nan 0.000 0.457 39 Q N 3.394 123.142 119.800 -0.087 0.000 2.759 39 Q HA 0.162 4.502 4.340 0.001 0.000 0.225 39 Q C -1.295 174.714 176.000 0.014 0.000 0.823 39 Q CA -0.508 55.334 55.803 0.065 0.000 0.828 39 Q CB 1.020 29.905 28.738 0.246 0.000 1.425 39 Q HN 0.563 nan 8.270 nan 0.000 0.449 40 R N 2.930 123.454 120.500 0.040 0.000 2.679 40 R HA 0.168 4.509 4.340 0.001 0.000 0.269 40 R C -1.734 174.600 176.300 0.058 0.000 1.076 40 R CA -1.270 54.858 56.100 0.048 0.000 1.160 40 R CB 0.407 30.748 30.300 0.070 0.000 1.054 40 R HN 0.468 nan 8.270 nan 0.000 0.507 41 P HA -0.209 nan 4.420 nan 0.000 0.207 41 P C -0.410 176.927 177.300 0.061 0.000 0.954 41 P CA 1.457 64.595 63.100 0.064 0.000 0.990 41 P CB 0.142 31.886 31.700 0.073 0.000 0.721 42 E N 0.118 120.354 120.200 0.059 0.000 2.148 42 E HA 0.200 4.550 4.350 0.001 0.000 0.308 42 E C -0.195 176.436 176.600 0.052 0.000 1.278 42 E CA 0.408 56.840 56.400 0.052 0.000 1.368 42 E CB -0.658 29.072 29.700 0.049 0.000 1.229 42 E HN 0.246 nan 8.360 nan 0.000 0.494 43 Q N -0.964 118.869 119.800 0.055 0.000 2.702 43 Q HA 0.543 4.883 4.340 0.001 0.000 0.289 43 Q C -0.329 175.708 176.000 0.061 0.000 0.923 43 Q CA -0.682 55.156 55.803 0.058 0.000 0.787 43 Q CB 1.574 30.353 28.738 0.068 0.000 1.476 43 Q HN 0.433 nan 8.270 nan 0.000 0.402 44 G N 0.137 108.974 108.800 0.062 0.000 2.537 44 G HA2 0.602 4.562 3.960 0.001 0.000 0.297 44 G HA3 0.602 4.562 3.960 0.001 0.000 0.297 44 G C -0.563 174.393 174.900 0.093 0.000 1.310 44 G CA -0.784 44.352 45.100 0.061 0.000 1.027 44 G HN 0.485 nan 8.290 nan 0.000 0.505 45 L N -0.011 121.272 121.223 0.100 0.000 2.506 45 L HA 0.192 4.532 4.340 0.001 0.000 0.281 45 L C 0.346 177.327 176.870 0.185 0.000 1.228 45 L CA 0.725 55.658 54.840 0.155 0.000 0.850 45 L CB 0.127 42.278 42.059 0.152 0.000 1.110 45 L HN 0.469 nan 8.230 nan 0.000 0.496 46 E N 1.433 121.769 120.200 0.227 0.000 2.290 46 E HA 0.152 4.502 4.350 0.001 0.000 0.274 46 E C -1.660 175.117 176.600 0.295 0.000 0.889 46 E CA -0.719 55.842 56.400 0.268 0.000 0.760 46 E CB 2.190 32.060 29.700 0.283 0.000 1.206 46 E HN 0.448 nan 8.360 nan 0.000 0.419 47 W N 5.841 127.214 121.300 0.122 0.000 2.322 47 W HA 0.250 4.910 4.660 0.001 0.000 0.307 47 W C 0.077 176.563 176.519 -0.055 0.000 1.220 47 W CA -0.286 57.121 57.345 0.103 0.000 1.210 47 W CB 0.488 30.049 29.460 0.168 0.000 1.223 47 W HN 0.584 nan 8.180 nan 0.000 0.511 48 I N 4.229 124.459 120.570 -0.567 0.000 2.368 48 I HA 0.313 4.483 4.170 0.001 0.000 0.238 48 I C 1.266 176.740 176.117 -1.071 0.000 1.076 48 I CA 1.312 62.040 61.300 -0.953 0.000 1.397 48 I CB -1.045 36.511 38.000 -0.739 0.000 1.141 48 I HN 0.561 nan 8.210 nan 0.000 0.430 49 G N 0.644 108.623 108.800 -1.368 0.000 2.328 49 G HA2 0.444 4.404 3.960 0.001 0.000 0.295 49 G HA3 0.444 4.404 3.960 0.001 0.000 0.295 49 G C -1.692 172.724 174.900 -0.806 0.000 1.413 49 G CA -0.490 43.758 45.100 -1.420 0.000 0.817 49 G HN 0.163 nan 8.290 nan 0.000 0.546 50 L N -1.254 119.719 121.223 -0.417 0.000 2.235 50 L HA 1.010 5.350 4.340 0.001 0.000 0.260 50 L C -0.472 176.359 176.870 -0.065 0.000 1.025 50 L CA -1.373 53.282 54.840 -0.309 0.000 0.836 50 L CB 2.074 43.853 42.059 -0.467 0.000 1.395 50 L HN 0.899 nan 8.230 nan 0.000 0.443 51 I N 0.354 120.899 120.570 -0.043 0.000 2.722 51 I HA 0.385 4.555 4.170 0.001 0.000 0.292 51 I C -1.891 174.288 176.117 0.103 0.000 1.267 51 I CA -0.232 61.110 61.300 0.071 0.000 1.036 51 I CB 2.061 40.111 38.000 0.083 0.000 1.281 51 I HN 0.902 nan 8.210 nan 0.000 0.423 52 D N 8.757 129.238 120.400 0.135 0.000 2.499 52 D HA 0.413 5.054 4.640 0.001 0.000 0.225 52 D C -1.914 174.395 176.300 0.015 0.000 1.124 52 D CA -2.386 51.673 54.000 0.097 0.000 0.938 52 D CB 1.337 42.253 40.800 0.193 0.000 1.014 52 D HN 0.207 nan 8.370 nan 0.000 0.517 53 P HA -0.237 nan 4.420 nan 0.000 0.218 53 P C 0.991 178.275 177.300 -0.025 0.000 1.147 53 P CA 1.001 64.099 63.100 -0.003 0.000 0.827 53 P CB 0.354 32.049 31.700 -0.008 0.000 0.778 54 E N 0.698 120.861 120.200 -0.063 0.000 2.002 54 E HA -0.191 4.160 4.350 0.001 0.000 0.205 54 E C 0.374 176.957 176.600 -0.028 0.000 1.020 54 E CA 1.752 58.114 56.400 -0.064 0.000 0.856 54 E CB -1.147 28.491 29.700 -0.105 0.000 0.788 54 E HN 0.094 nan 8.360 nan 0.000 0.477 55 N N -0.033 118.660 118.700 -0.011 0.000 3.170 55 N HA 0.322 5.063 4.740 0.001 0.000 0.305 55 N C -0.420 175.103 175.510 0.021 0.000 1.499 55 N CA 0.566 53.620 53.050 0.006 0.000 1.110 55 N CB 0.786 39.281 38.487 0.013 0.000 1.390 55 N HN 0.411 nan 8.380 nan 0.000 0.508 56 G N 0.659 109.470 108.800 0.018 0.000 2.457 56 G HA2 -0.396 3.564 3.960 0.001 0.000 0.341 56 G HA3 -0.396 3.564 3.960 0.001 0.000 0.341 56 G C 0.444 175.371 174.900 0.045 0.000 0.868 56 G CA 0.691 45.809 45.100 0.030 0.000 0.780 56 G HN 0.487 nan 8.290 nan 0.000 0.508 57 N N -0.236 118.499 118.700 0.059 0.000 2.525 57 N HA 0.564 5.304 4.740 0.001 0.000 0.271 57 N C 0.523 176.094 175.510 0.102 0.000 1.194 57 N CA 0.681 53.775 53.050 0.073 0.000 0.964 57 N CB 0.763 39.302 38.487 0.086 0.000 1.126 57 N HN 0.350 nan 8.380 nan 0.000 0.452 58 T N -0.777 113.839 114.554 0.103 0.000 2.887 58 T HA 0.759 5.110 4.350 0.001 0.000 0.292 58 T C -0.875 173.927 174.700 0.170 0.000 1.087 58 T CA -0.678 61.522 62.100 0.167 0.000 1.009 58 T CB 0.955 69.987 68.868 0.272 0.000 1.203 58 T HN 0.220 nan 8.240 nan 0.000 0.518 59 I N 1.509 122.249 120.570 0.283 0.000 2.680 59 I HA 0.533 4.704 4.170 0.001 0.000 0.291 59 I C -1.690 174.711 176.117 0.474 0.000 1.244 59 I CA -0.582 60.905 61.300 0.311 0.000 1.042 59 I CB 2.202 40.391 38.000 0.314 0.000 1.277 59 I HN 0.628 nan 8.210 nan 0.000 0.423 60 Y N 3.022 123.377 120.300 0.091 0.000 2.536 60 Y HA 0.415 4.965 4.550 0.001 0.000 0.347 60 Y C 0.046 176.084 175.900 0.230 0.000 1.000 60 Y CA -1.673 56.433 58.100 0.010 0.000 1.051 60 Y CB 1.312 39.794 38.460 0.037 0.000 1.259 60 Y HN 0.459 nan 8.280 nan 0.000 0.468 61 D N 3.138 123.791 120.400 0.422 0.000 2.390 61 D HA 0.115 4.755 4.640 0.001 0.000 0.249 61 D C -1.881 174.683 176.300 0.440 0.000 1.144 61 D CA -1.530 52.816 54.000 0.577 0.000 0.880 61 D CB 1.842 43.049 40.800 0.678 0.000 1.182 61 D HN 0.204 nan 8.370 nan 0.000 0.451 62 P HA -0.229 nan 4.420 nan 0.000 0.218 62 P C 1.225 178.632 177.300 0.179 0.000 1.154 62 P CA 1.756 64.984 63.100 0.214 0.000 0.872 62 P CB 0.115 31.911 31.700 0.160 0.000 0.790 63 K N -1.410 119.093 120.400 0.173 0.000 2.218 63 K HA -0.165 4.155 4.320 0.001 0.000 0.205 63 K C 1.157 177.617 176.600 -0.234 0.000 1.046 63 K CA 1.427 57.700 56.287 -0.023 0.000 0.933 63 K CB -0.412 32.073 32.500 -0.025 0.000 0.728 63 K HN 0.135 nan 8.250 nan 0.000 0.454 64 F N 1.066 121.095 119.950 0.132 0.000 2.695 64 F HA 0.173 4.700 4.527 0.000 0.000 0.303 64 F C 0.377 176.284 175.800 0.178 0.000 1.091 64 F CA -0.376 57.694 58.000 0.117 0.000 1.300 64 F CB 0.352 39.384 39.000 0.053 0.000 1.071 64 F HN -0.142 nan 8.300 nan 0.000 0.578 65 Q N 0.608 120.595 119.800 0.312 0.000 2.300 65 Q HA 0.254 4.595 4.340 0.001 0.000 0.280 65 Q C 1.364 177.450 176.000 0.143 0.000 1.033 65 Q CA 1.072 57.019 55.803 0.240 0.000 0.903 65 Q CB 0.570 29.384 28.738 0.127 0.000 1.195 65 Q HN 0.577 nan 8.270 nan 0.000 0.386 66 G N 2.877 111.757 108.800 0.132 0.000 2.284 66 G HA2 -0.365 3.595 3.960 0.001 0.000 0.247 66 G HA3 -0.365 3.595 3.960 0.001 0.000 0.247 66 G C 1.012 175.961 174.900 0.082 0.000 1.012 66 G CA 0.731 45.878 45.100 0.077 0.000 0.618 66 G HN 0.576 nan 8.290 nan 0.000 0.521 67 K N 1.081 121.551 120.400 0.115 0.000 2.166 67 K HA 0.681 5.001 4.320 0.001 0.000 0.201 67 K C 1.320 177.987 176.600 0.111 0.000 1.052 67 K CA 1.817 58.162 56.287 0.097 0.000 0.969 67 K CB -0.055 32.503 32.500 0.098 0.000 0.761 67 K HN 1.103 nan 8.250 nan 0.000 0.459 68 A N -0.400 122.525 122.820 0.175 0.000 2.387 68 A HA 0.745 5.065 4.320 0.001 0.000 0.298 68 A C -1.133 176.572 177.584 0.203 0.000 1.165 68 A CA -0.338 51.749 52.037 0.084 0.000 0.814 68 A CB 1.418 20.388 19.000 -0.049 0.000 1.357 68 A HN 0.302 nan 8.150 nan 0.000 0.443 69 S N -0.414 115.317 115.700 0.052 0.000 2.592 69 S HA 0.590 5.060 4.470 0.001 0.000 0.275 69 S C -1.360 173.236 174.600 -0.007 0.000 1.169 69 S CA -0.423 57.892 58.200 0.192 0.000 0.958 69 S CB 0.464 63.729 63.200 0.107 0.000 1.095 69 S HN 0.545 nan 8.310 nan 0.000 0.471 70 I N 3.098 123.711 120.570 0.072 0.000 2.377 70 I HA 0.697 4.867 4.170 0.001 0.000 0.293 70 I C 0.376 176.557 176.117 0.107 0.000 0.987 70 I CA 0.280 61.577 61.300 -0.005 0.000 1.185 70 I CB 2.011 40.009 38.000 -0.003 0.000 1.341 70 I HN 0.971 nan 8.210 nan 0.000 0.455 71 T N 2.762 117.399 114.554 0.138 0.000 2.900 71 T HA 0.952 5.302 4.350 0.001 0.000 0.303 71 T C -0.877 173.994 174.700 0.285 0.000 1.142 71 T CA -0.917 61.272 62.100 0.148 0.000 1.007 71 T CB 1.853 70.747 68.868 0.043 0.000 1.156 71 T HN 0.704 nan 8.240 nan 0.000 0.490 72 A N 1.310 124.255 122.820 0.208 0.000 2.435 72 A HA 0.763 5.084 4.320 0.001 0.000 0.304 72 A C -1.300 176.385 177.584 0.169 0.000 1.064 72 A CA -0.762 51.420 52.037 0.241 0.000 0.727 72 A CB 1.769 20.847 19.000 0.130 0.000 1.284 72 A HN 0.923 nan 8.150 nan 0.000 0.415 73 D N 1.320 121.851 120.400 0.218 0.000 2.464 73 D HA 0.273 4.913 4.640 0.001 0.000 0.243 73 D C 0.775 177.116 176.300 0.068 0.000 1.104 73 D CA 0.085 54.159 54.000 0.122 0.000 0.883 73 D CB 1.253 42.150 40.800 0.161 0.000 1.050 73 D HN 0.296 nan 8.370 nan 0.000 0.524 74 T N 1.621 116.190 114.554 0.025 0.000 3.077 74 T HA -0.090 4.261 4.350 0.001 0.000 0.269 74 T C 1.362 176.046 174.700 -0.027 0.000 1.146 74 T CA 1.656 63.748 62.100 -0.012 0.000 1.091 74 T CB 0.138 68.994 68.868 -0.020 0.000 0.892 74 T HN 0.352 nan 8.240 nan 0.000 0.533 75 S N 1.256 116.949 115.700 -0.011 0.000 2.329 75 S HA -0.059 4.412 4.470 0.001 0.000 0.215 75 S C 2.146 176.729 174.600 -0.028 0.000 1.031 75 S CA 1.248 59.436 58.200 -0.020 0.000 0.985 75 S CB -0.472 62.723 63.200 -0.009 0.000 0.917 75 S HN 0.736 nan 8.310 nan 0.000 0.441 76 S N 1.490 117.185 115.700 -0.008 0.000 2.701 76 S HA 0.119 4.589 4.470 0.001 0.000 0.220 76 S C 0.469 175.037 174.600 -0.053 0.000 0.954 76 S CA 0.017 58.207 58.200 -0.017 0.000 0.936 76 S CB -1.052 62.162 63.200 0.023 0.000 0.777 76 S HN 0.520 nan 8.310 nan 0.000 0.518 77 N N 0.605 119.259 118.700 -0.076 0.000 2.716 77 N HA -0.136 4.604 4.740 0.001 0.000 0.250 77 N C -1.246 174.178 175.510 -0.144 0.000 1.033 77 N CA 0.890 53.852 53.050 -0.146 0.000 0.727 77 N CB -1.024 37.320 38.487 -0.240 0.000 0.950 77 N HN 0.473 nan 8.380 nan 0.000 0.541 78 T N 0.342 114.849 114.554 -0.077 0.000 2.792 78 T HA 0.616 4.966 4.350 0.001 0.000 0.280 78 T C -0.028 174.569 174.700 -0.173 0.000 0.990 78 T CA -0.286 61.719 62.100 -0.158 0.000 0.960 78 T CB 1.787 70.546 68.868 -0.183 0.000 0.939 78 T HN 0.343 nan 8.240 nan 0.000 0.439 79 A N 3.164 125.868 122.820 -0.193 0.000 2.282 79 A HA 0.867 5.187 4.320 0.001 0.000 0.319 79 A C -1.420 176.065 177.584 -0.165 0.000 1.121 79 A CA -0.507 51.520 52.037 -0.016 0.000 0.836 79 A CB 0.562 19.611 19.000 0.082 0.000 1.146 79 A HN 0.793 nan 8.150 nan 0.000 0.494 80 Y N -0.221 120.214 120.300 0.226 0.000 2.553 80 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 80 Y C -0.411 175.338 175.900 -0.252 0.000 1.019 80 Y CA -1.027 57.094 58.100 0.034 0.000 1.032 80 Y CB 2.168 40.599 38.460 -0.048 0.000 1.284 80 Y HN 0.555 nan 8.280 nan 0.000 0.466 81 L N 3.464 124.368 121.223 -0.532 0.000 2.482 81 L HA 0.438 4.778 4.340 0.001 0.000 0.269 81 L C -1.633 174.901 176.870 -0.559 0.000 0.967 81 L CA -0.389 53.947 54.840 -0.840 0.000 0.851 81 L CB 1.931 42.873 42.059 -1.861 0.000 1.242 81 L HN 0.883 nan 8.230 nan 0.000 0.404 82 Q N 5.409 125.008 119.800 -0.336 0.000 2.348 82 Q HA 0.497 4.838 4.340 0.001 0.000 0.265 82 Q C -1.212 174.667 176.000 -0.201 0.000 0.998 82 Q CA -0.545 55.116 55.803 -0.237 0.000 0.831 82 Q CB 1.823 30.479 28.738 -0.138 0.000 1.251 82 Q HN 0.815 nan 8.270 nan 0.000 0.456 83 L N 1.761 122.855 121.223 -0.216 0.000 2.744 83 L HA 0.583 4.924 4.340 0.001 0.000 0.218 83 L C 0.078 176.904 176.870 -0.073 0.000 1.190 83 L CA -0.487 54.274 54.840 -0.132 0.000 0.869 83 L CB 0.895 42.862 42.059 -0.154 0.000 1.652 83 L HN 0.866 nan 8.230 nan 0.000 0.519 84 S N -2.925 112.755 115.700 -0.034 0.000 2.680 84 S HA 0.221 4.692 4.470 0.001 0.000 0.284 84 S C -0.530 174.068 174.600 -0.003 0.000 1.055 84 S CA -0.501 57.687 58.200 -0.020 0.000 0.849 84 S CB 1.091 64.283 63.200 -0.014 0.000 1.068 84 S HN 0.577 nan 8.310 nan 0.000 0.453 85 S N 0.044 115.742 115.700 -0.003 0.000 3.749 85 S HA -0.137 4.333 4.470 0.001 0.000 0.348 85 S C 0.238 174.844 174.600 0.009 0.000 1.045 85 S CA 0.404 58.606 58.200 0.003 0.000 1.051 85 S CB -1.885 61.318 63.200 0.005 0.000 0.898 85 S HN 0.834 nan 8.310 nan 0.000 0.472 86 L N 2.071 123.300 121.223 0.009 0.000 2.628 86 L HA 0.049 4.390 4.340 0.001 0.000 0.274 86 L C 1.311 178.198 176.870 0.030 0.000 1.209 86 L CA 0.715 55.566 54.840 0.020 0.000 0.930 86 L CB -0.025 42.042 42.059 0.014 0.000 1.183 86 L HN 0.543 nan 8.230 nan 0.000 0.492 87 T N -1.618 112.960 114.554 0.040 0.000 2.950 87 T HA 0.253 4.603 4.350 0.001 0.000 0.288 87 T C 1.161 175.896 174.700 0.059 0.000 1.035 87 T CA -0.287 61.839 62.100 0.042 0.000 1.028 87 T CB 1.662 70.551 68.868 0.035 0.000 1.109 87 T HN 0.577 nan 8.240 nan 0.000 0.514 88 S N -0.123 115.612 115.700 0.059 0.000 2.402 88 S HA -0.221 4.250 4.470 0.001 0.000 0.233 88 S C 1.598 176.247 174.600 0.082 0.000 1.030 88 S CA 1.307 59.551 58.200 0.073 0.000 1.003 88 S CB -0.810 62.428 63.200 0.064 0.000 0.813 88 S HN 0.814 nan 8.310 nan 0.000 0.477 89 E N 1.015 121.258 120.200 0.072 0.000 2.331 89 E HA -0.187 4.164 4.350 0.001 0.000 0.199 89 E C 0.916 177.583 176.600 0.111 0.000 1.008 89 E CA 1.128 57.575 56.400 0.078 0.000 0.843 89 E CB -0.128 29.605 29.700 0.056 0.000 0.761 89 E HN 0.614 nan 8.360 nan 0.000 0.507 90 D N -0.059 120.417 120.400 0.125 0.000 2.271 90 D HA -0.037 4.603 4.640 0.001 0.000 0.206 90 D C 0.171 176.599 176.300 0.214 0.000 0.967 90 D CA 0.374 54.486 54.000 0.187 0.000 0.867 90 D CB 0.096 40.990 40.800 0.158 0.000 0.960 90 D HN 0.033 nan 8.370 nan 0.000 0.509 91 T N 1.926 116.572 114.554 0.154 0.000 2.704 91 T HA 0.314 4.664 4.350 0.001 0.000 0.271 91 T C 0.270 175.051 174.700 0.134 0.000 1.000 91 T CA 0.046 62.233 62.100 0.146 0.000 1.216 91 T CB 0.494 69.434 68.868 0.119 0.000 0.961 91 T HN 0.136 nan 8.240 nan 0.000 0.515 92 A N 3.351 126.261 122.820 0.149 0.000 2.524 92 A HA 0.779 5.099 4.320 0.001 0.000 0.303 92 A C -1.190 176.362 177.584 -0.053 0.000 1.195 92 A CA -0.753 51.280 52.037 -0.006 0.000 0.651 92 A CB 1.107 20.006 19.000 -0.168 0.000 1.323 92 A HN 0.544 nan 8.150 nan 0.000 0.479 93 V N 0.421 120.180 119.914 -0.258 0.000 2.495 93 V HA 0.566 4.686 4.120 0.001 0.000 0.298 93 V C -1.547 174.194 176.094 -0.589 0.000 1.031 93 V CA -0.265 61.868 62.300 -0.277 0.000 0.871 93 V CB 1.259 32.915 31.823 -0.279 0.000 0.988 93 V HN 0.671 nan 8.190 nan 0.000 0.432 94 Y N 3.938 124.094 120.300 -0.239 0.000 2.377 94 Y HA 0.696 5.247 4.550 0.000 0.000 0.339 94 Y C -0.530 175.261 175.900 -0.182 0.000 1.011 94 Y CA -0.738 57.323 58.100 -0.065 0.000 1.093 94 Y CB 1.646 40.203 38.460 0.162 0.000 1.201 94 Y HN 0.523 nan 8.280 nan 0.000 0.455 95 Y N 1.104 121.581 120.300 0.296 0.000 2.499 95 Y HA 0.623 5.174 4.550 0.001 0.000 0.347 95 Y C -0.259 175.505 175.900 -0.228 0.000 0.987 95 Y CA -1.530 56.643 58.100 0.122 0.000 1.044 95 Y CB 1.623 40.261 38.460 0.298 0.000 1.245 95 Y HN 0.698 nan 8.280 nan 0.000 0.461 96 c N 0.470 118.826 118.600 -0.407 0.000 2.455 96 c HA 1.032 5.602 4.570 0.001 0.000 0.320 96 c C 0.045 173.747 174.090 -0.647 0.000 1.226 96 c CA -0.695 55.065 56.329 -0.947 0.000 1.569 96 c CB 0.254 41.901 42.510 -1.438 0.000 2.200 96 c HN 1.048 nan 8.230 nan 0.000 0.491 97 A N 2.771 125.118 122.820 -0.788 0.000 2.464 97 A HA 0.970 5.290 4.320 0.001 0.000 0.268 97 A C -0.606 176.574 177.584 -0.673 0.000 1.244 97 A CA -0.917 50.547 52.037 -0.956 0.000 0.871 97 A CB 1.265 19.298 19.000 -1.612 0.000 1.400 97 A HN 0.999 nan 8.150 nan 0.000 0.455 98 R N 0.740 120.860 120.500 -0.634 0.000 2.507 98 R HA 0.303 4.643 4.340 0.001 0.000 0.298 98 R C -1.883 174.204 176.300 -0.355 0.000 1.087 98 R CA -0.461 55.373 56.100 -0.443 0.000 0.917 98 R CB 0.972 30.934 30.300 -0.563 0.000 1.173 98 R HN 0.747 nan 8.270 nan 0.000 0.472 99 D N 2.782 123.090 120.400 -0.153 0.000 2.317 99 D HA 0.028 4.668 4.640 0.001 0.000 0.252 99 D C 0.231 176.669 176.300 0.229 0.000 1.174 99 D CA -0.150 53.871 54.000 0.035 0.000 0.866 99 D CB 1.082 42.038 40.800 0.260 0.000 1.127 99 D HN 0.661 nan 8.370 nan 0.000 0.467 100 N N 1.392 120.169 118.700 0.129 0.000 2.235 100 N HA 0.065 4.805 4.740 0.001 0.000 0.209 100 N C 0.254 175.891 175.510 0.212 0.000 1.122 100 N CA -0.181 53.016 53.050 0.246 0.000 0.845 100 N CB 0.833 39.363 38.487 0.071 0.000 1.004 100 N HN 0.241 nan 8.380 nan 0.000 0.499 101 S N -1.449 114.368 115.700 0.194 0.000 1.275 101 S HA -0.217 4.253 4.470 0.001 0.000 0.251 101 S C 0.542 175.126 174.600 -0.028 0.000 0.607 101 S CA 0.652 58.880 58.200 0.046 0.000 1.040 101 S CB -1.540 61.637 63.200 -0.039 0.000 1.055 101 S HN 0.316 nan 8.310 nan 0.000 0.492 102 Y N 1.953 122.357 120.300 0.173 0.000 2.420 102 Y HA 0.349 4.899 4.550 0.000 0.000 0.292 102 Y C 0.871 176.998 175.900 0.378 0.000 1.119 102 Y CA 1.170 59.415 58.100 0.241 0.000 1.229 102 Y CB 0.215 38.846 38.460 0.286 0.000 1.026 102 Y HN 0.733 nan 8.280 nan 0.000 0.554 103 Y N -6.192 114.249 120.300 0.234 0.000 2.741 103 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 103 Y C -1.507 174.592 175.900 0.332 0.000 1.226 103 Y CA -2.855 55.364 58.100 0.199 0.000 1.072 103 Y CB -0.126 38.403 38.460 0.115 0.000 1.331 103 Y HN -0.297 nan 8.280 nan 0.000 0.453 104 F N 3.263 123.278 119.950 0.108 0.000 2.652 104 F HA 0.197 4.724 4.527 0.000 0.000 0.352 104 F C 1.033 176.865 175.800 0.054 0.000 1.259 104 F CA -1.185 56.772 58.000 -0.071 0.000 1.249 104 F CB -0.592 38.363 39.000 -0.076 0.000 1.628 104 F HN 0.667 nan 8.300 nan 0.000 0.654 105 D N -0.008 120.312 120.400 -0.133 0.000 2.351 105 D HA -0.188 4.452 4.640 0.001 0.000 0.216 105 D C -0.231 175.882 176.300 -0.311 0.000 0.968 105 D CA 1.168 55.011 54.000 -0.262 0.000 0.899 105 D CB -0.363 40.084 40.800 -0.588 0.000 0.907 105 D HN 0.306 nan 8.370 nan 0.000 0.514 106 Y N -1.909 118.353 120.300 -0.064 0.000 2.479 106 Y HA 0.424 4.974 4.550 0.000 0.000 0.338 106 Y C -1.181 174.664 175.900 -0.092 0.000 1.055 106 Y CA -1.271 56.821 58.100 -0.014 0.000 1.023 106 Y CB 1.428 39.742 38.460 -0.244 0.000 1.287 106 Y HN -0.238 nan 8.280 nan 0.000 0.447 107 W N 1.152 122.505 121.300 0.089 0.000 2.736 107 W HA 0.694 5.355 4.660 0.001 0.000 0.335 107 W C 0.147 176.697 176.519 0.052 0.000 1.059 107 W CA -1.467 55.900 57.345 0.036 0.000 1.226 107 W CB 1.779 31.245 29.460 0.009 0.000 1.416 107 W HN 0.705 nan 8.180 nan 0.000 0.505 108 G N 3.131 112.042 108.800 0.185 0.000 2.415 108 G HA2 0.381 4.341 3.960 0.001 0.000 0.269 108 G HA3 0.381 4.341 3.960 0.001 0.000 0.269 108 G C 0.116 175.174 174.900 0.263 0.000 1.209 108 G CA -0.555 44.625 45.100 0.134 0.000 0.835 108 G HN 0.430 nan 8.290 nan 0.000 0.534 109 Q N 1.249 121.171 119.800 0.204 0.000 2.726 109 Q HA 0.189 4.530 4.340 0.001 0.000 0.242 109 Q C 0.421 176.558 176.000 0.228 0.000 1.130 109 Q CA 0.322 56.262 55.803 0.227 0.000 1.031 109 Q CB -0.028 28.788 28.738 0.131 0.000 1.326 109 Q HN 0.501 nan 8.270 nan 0.000 0.572 110 G N 0.145 109.053 108.800 0.179 0.000 2.400 110 G HA2 0.416 4.376 3.960 0.001 0.000 0.301 110 G HA3 0.416 4.376 3.960 0.001 0.000 0.301 110 G C -0.900 173.965 174.900 -0.058 0.000 1.154 110 G CA -0.522 44.507 45.100 -0.119 0.000 0.852 110 G HN 0.557 nan 8.290 nan 0.000 0.511 111 T N 1.352 115.882 114.554 -0.039 0.000 2.733 111 T HA 0.342 4.692 4.350 0.001 0.000 0.294 111 T C 0.407 175.133 174.700 0.044 0.000 0.956 111 T CA -0.078 62.047 62.100 0.042 0.000 0.987 111 T CB 0.902 69.838 68.868 0.113 0.000 0.920 111 T HN 0.390 nan 8.240 nan 0.000 0.470 112 T N 5.017 119.581 114.554 0.016 0.000 3.176 112 T HA 0.182 4.533 4.350 0.001 0.000 0.301 112 T C 0.233 174.961 174.700 0.046 0.000 1.115 112 T CA -0.646 61.464 62.100 0.017 0.000 1.027 112 T CB -0.422 68.436 68.868 -0.016 0.000 1.063 112 T HN 0.250 nan 8.240 nan 0.000 0.669 113 L N 4.134 125.438 121.223 0.135 0.000 2.418 113 L HA 0.294 4.634 4.340 0.001 0.000 0.274 113 L C 0.179 177.105 176.870 0.094 0.000 1.135 113 L CA 0.684 55.593 54.840 0.115 0.000 0.870 113 L CB 0.107 42.261 42.059 0.157 0.000 1.154 113 L HN 0.402 nan 8.230 nan 0.000 0.462 114 T N 4.852 119.431 114.554 0.042 0.000 2.809 114 T HA 0.428 4.778 4.350 0.001 0.000 0.284 114 T C -0.561 174.185 174.700 0.076 0.000 0.992 114 T CA -0.382 61.747 62.100 0.049 0.000 0.957 114 T CB 1.366 70.215 68.868 -0.031 0.000 0.942 114 T HN 0.279 nan 8.240 nan 0.000 0.439 115 V N 3.674 123.650 119.914 0.102 0.000 2.304 115 V HA 0.608 4.728 4.120 0.001 0.000 0.269 115 V C 0.220 176.393 176.094 0.132 0.000 1.036 115 V CA 0.082 62.441 62.300 0.098 0.000 0.840 115 V CB 0.783 32.655 31.823 0.082 0.000 1.036 115 V HN 0.928 nan 8.190 nan 0.000 0.466 116 S N 2.743 118.535 115.700 0.153 0.000 2.880 116 S HA 0.632 5.102 4.470 0.001 0.000 0.308 116 S C 0.885 175.553 174.600 0.113 0.000 1.195 116 S CA 0.297 58.598 58.200 0.169 0.000 0.866 116 S CB 2.176 65.576 63.200 0.333 0.000 1.254 116 S HN 0.755 nan 8.310 nan 0.000 0.571 117 S N 0.500 116.243 115.700 0.072 0.000 2.930 117 S HA 0.518 4.988 4.470 0.001 0.000 0.253 117 S C 0.843 175.450 174.600 0.011 0.000 1.083 117 S CA 0.567 58.788 58.200 0.035 0.000 0.836 117 S CB -0.866 62.337 63.200 0.005 0.000 0.814 117 S HN 1.200 nan 8.310 nan 0.000 0.467 118 A N 3.465 126.248 122.820 -0.062 0.000 2.613 118 A HA 0.284 4.605 4.320 0.001 0.000 0.230 118 A C 0.418 177.961 177.584 -0.068 0.000 1.051 118 A CA 0.125 52.049 52.037 -0.189 0.000 0.754 118 A CB -0.235 18.448 19.000 -0.528 0.000 0.979 118 A HN 0.716 nan 8.150 nan 0.000 0.510 119 K N 1.592 121.961 120.400 -0.052 0.000 2.118 119 K HA 0.473 4.794 4.320 0.001 0.000 0.267 119 K C -0.193 176.526 176.600 0.199 0.000 0.991 119 K CA -0.504 55.829 56.287 0.077 0.000 0.916 119 K CB 0.469 32.997 32.500 0.046 0.000 1.041 119 K HN 0.472 nan 8.250 nan 0.000 0.455 120 T N 1.774 116.481 114.554 0.256 0.000 2.939 120 T HA 0.020 4.370 4.350 0.001 0.000 0.319 120 T C -0.313 174.547 174.700 0.267 0.000 1.082 120 T CA 0.339 62.629 62.100 0.316 0.000 1.133 120 T CB 0.162 69.145 68.868 0.191 0.000 1.019 120 T HN 0.641 nan 8.240 nan 0.000 0.548 121 T N 4.869 119.624 114.554 0.336 0.000 3.509 121 T HA 0.280 4.630 4.350 0.001 0.000 0.330 121 T C -2.713 172.146 174.700 0.265 0.000 0.851 121 T CA -0.887 61.356 62.100 0.238 0.000 1.057 121 T CB 1.353 70.332 68.868 0.186 0.000 1.023 121 T HN 0.349 nan 8.240 nan 0.000 0.470 122 P HA 0.100 nan 4.420 nan 0.000 0.267 122 P C -2.497 174.866 177.300 0.106 0.000 1.195 122 P CA -0.871 62.376 63.100 0.246 0.000 0.773 122 P CB -0.316 31.489 31.700 0.175 0.000 0.837 123 P HA 0.076 nan 4.420 nan 0.000 0.274 123 P C -0.609 176.642 177.300 -0.082 0.000 1.231 123 P CA -0.036 63.043 63.100 -0.036 0.000 0.790 123 P CB 0.526 32.105 31.700 -0.202 0.000 0.951 124 S N 0.998 116.619 115.700 -0.132 0.000 2.532 124 S HA 0.292 4.762 4.470 0.001 0.000 0.318 124 S C 0.135 174.363 174.600 -0.620 0.000 1.083 124 S CA -0.623 57.374 58.200 -0.337 0.000 1.131 124 S CB 0.222 63.263 63.200 -0.266 0.000 0.973 124 S HN 0.183 nan 8.310 nan 0.000 0.468 125 V N 4.355 123.963 119.914 -0.510 0.000 2.649 125 V HA 0.420 4.540 4.120 0.001 0.000 0.292 125 V C -0.944 174.837 176.094 -0.521 0.000 1.055 125 V CA -0.239 61.810 62.300 -0.418 0.000 1.023 125 V CB 0.291 31.971 31.823 -0.239 0.000 0.992 125 V HN 0.736 nan 8.190 nan 0.000 0.480 126 Y N 4.489 124.789 120.300 0.001 0.000 2.433 126 Y HA 0.487 5.037 4.550 0.001 0.000 0.337 126 Y C -2.342 173.571 175.900 0.023 0.000 1.026 126 Y CA -2.763 55.347 58.100 0.017 0.000 1.037 126 Y CB 2.015 40.493 38.460 0.031 0.000 1.245 126 Y HN 0.438 nan 8.280 nan 0.000 0.443 127 P HA 0.259 nan 4.420 nan 0.000 0.274 127 P C -0.810 176.582 177.300 0.153 0.000 1.231 127 P CA -0.173 63.010 63.100 0.138 0.000 0.790 127 P CB 1.630 33.409 31.700 0.132 0.000 0.951 128 L N 1.455 122.768 121.223 0.151 0.000 2.457 128 L HA 0.500 4.840 4.340 0.001 0.000 0.252 128 L C 0.389 177.319 176.870 0.101 0.000 1.132 128 L CA -0.639 54.276 54.840 0.125 0.000 0.938 128 L CB 1.011 43.143 42.059 0.122 0.000 1.246 128 L HN 0.366 nan 8.230 nan 0.000 0.476 129 A N 3.214 126.116 122.820 0.137 0.000 2.295 129 A HA 0.855 5.175 4.320 0.001 0.000 0.318 129 A C -2.210 175.474 177.584 0.166 0.000 1.134 129 A CA -1.196 50.946 52.037 0.175 0.000 0.827 129 A CB 0.262 19.503 19.000 0.402 0.000 1.136 129 A HN 0.389 nan 8.150 nan 0.000 0.493 130 P HA 0.132 nan 4.420 nan 0.000 0.271 130 P C 0.853 178.245 177.300 0.154 0.000 1.216 130 P CA 0.247 63.434 63.100 0.146 0.000 0.771 130 P CB 1.044 32.837 31.700 0.154 0.000 0.864 131 G N 1.468 110.327 108.800 0.098 0.000 2.498 131 G HA2 -0.029 3.931 3.960 0.001 0.000 0.219 131 G HA3 -0.029 3.931 3.960 0.001 0.000 0.219 131 G C 0.546 175.491 174.900 0.075 0.000 1.119 131 G CA 0.574 45.721 45.100 0.078 0.000 0.766 131 G HN 0.761 nan 8.290 nan 0.000 0.552 132 S N -2.343 113.410 115.700 0.088 0.000 2.578 132 S HA 0.543 5.014 4.470 0.001 0.000 0.272 132 S C -0.528 174.132 174.600 0.100 0.000 1.145 132 S CA -0.020 58.228 58.200 0.080 0.000 0.835 132 S CB 0.597 63.828 63.200 0.052 0.000 1.104 132 S HN 0.967 nan 8.310 nan 0.000 0.458 133 A N 2.183 125.062 122.820 0.099 0.000 2.563 133 A HA 0.492 4.812 4.320 0.001 0.000 0.256 133 A C 0.901 178.530 177.584 0.075 0.000 1.056 133 A CA 0.650 52.751 52.037 0.107 0.000 0.775 133 A CB -1.036 18.014 19.000 0.084 0.000 0.973 133 A HN 1.678 nan 8.150 nan 0.000 0.516 134 A N 3.164 126.027 122.820 0.072 0.000 2.546 134 A HA 0.343 4.664 4.320 0.001 0.000 0.243 134 A C 0.652 178.255 177.584 0.032 0.000 1.063 134 A CA 0.066 52.128 52.037 0.042 0.000 0.757 134 A CB 0.091 19.106 19.000 0.025 0.000 0.991 134 A HN 0.831 nan 8.150 nan 0.000 0.503 135 Q N 2.125 121.939 119.800 0.024 0.000 2.509 135 Q HA 0.426 4.767 4.340 0.001 0.000 0.230 135 Q C 0.221 176.228 176.000 0.013 0.000 1.089 135 Q CA 0.593 56.408 55.803 0.019 0.000 0.901 135 Q CB 0.107 28.855 28.738 0.017 0.000 1.208 135 Q HN 0.854 nan 8.270 nan 0.000 0.529 136 T N 0.765 115.326 114.554 0.011 0.000 3.680 136 T HA 0.229 4.579 4.350 0.001 0.000 0.299 136 T C 0.357 175.060 174.700 0.006 0.000 0.922 136 T CA -0.344 61.761 62.100 0.007 0.000 1.100 136 T CB -0.010 68.860 68.868 0.004 0.000 1.149 136 T HN 0.314 nan 8.240 nan 0.000 0.507 137 N N 0.366 119.070 118.700 0.006 0.000 2.545 137 N HA 0.528 5.268 4.740 0.001 0.000 0.289 137 N C 0.829 176.344 175.510 0.009 0.000 1.279 137 N CA -0.090 52.963 53.050 0.004 0.000 0.824 137 N CB 2.203 40.688 38.487 -0.003 0.000 1.395 137 N HN 0.081 nan 8.380 nan 0.000 0.526 138 S N -0.314 115.390 115.700 0.008 0.000 2.414 138 S HA 0.068 4.538 4.470 0.001 0.000 0.227 138 S C 1.150 175.761 174.600 0.018 0.000 1.022 138 S CA 0.566 58.775 58.200 0.014 0.000 0.958 138 S CB -0.094 63.112 63.200 0.010 0.000 0.797 138 S HN 0.560 nan 8.310 nan 0.000 0.493 139 M N 1.207 120.812 119.600 0.009 0.000 2.245 139 M HA 0.616 5.096 4.480 0.001 0.000 0.292 139 M C -0.020 176.281 176.300 0.002 0.000 1.176 139 M CA -0.531 54.773 55.300 0.007 0.000 1.035 139 M CB 0.543 33.134 32.600 -0.015 0.000 1.440 139 M HN -0.002 nan 8.290 nan 0.000 0.494 140 V N 0.084 119.993 119.914 -0.009 0.000 2.881 140 V HA 0.584 4.704 4.120 0.001 0.000 0.316 140 V C -0.680 175.335 176.094 -0.132 0.000 1.070 140 V CA -0.270 62.009 62.300 -0.036 0.000 0.976 140 V CB 2.281 34.123 31.823 0.032 0.000 1.038 140 V HN 1.052 nan 8.190 nan 0.000 0.446 141 T N 6.890 121.360 114.554 -0.140 0.000 2.772 141 T HA 0.583 4.934 4.350 0.001 0.000 0.288 141 T C -0.569 173.990 174.700 -0.236 0.000 0.994 141 T CA -0.120 61.873 62.100 -0.179 0.000 0.951 141 T CB 0.578 69.395 68.868 -0.086 0.000 0.933 141 T HN 0.486 nan 8.240 nan 0.000 0.447 142 L N 2.656 123.677 121.223 -0.336 0.000 2.329 142 L HA 0.835 5.175 4.340 0.001 0.000 0.279 142 L C 0.747 177.589 176.870 -0.047 0.000 1.014 142 L CA -0.817 53.858 54.840 -0.275 0.000 0.814 142 L CB 1.706 43.510 42.059 -0.424 0.000 1.257 142 L HN 0.720 nan 8.230 nan 0.000 0.424 143 G N 0.657 109.559 108.800 0.169 0.000 2.630 143 G HA2 0.612 4.572 3.960 0.001 0.000 0.296 143 G HA3 0.612 4.572 3.960 0.001 0.000 0.296 143 G C -1.878 173.242 174.900 0.368 0.000 1.285 143 G CA -0.373 44.919 45.100 0.321 0.000 0.958 143 G HN 0.594 nan 8.290 nan 0.000 0.479 144 c N 0.614 119.411 118.600 0.327 0.000 2.446 144 c HA 0.549 5.120 4.570 0.001 0.000 0.329 144 c C -0.657 173.519 174.090 0.144 0.000 1.166 144 c CA -0.657 55.757 56.329 0.141 0.000 1.341 144 c CB 0.549 43.025 42.510 -0.056 0.000 1.970 144 c HN 0.688 nan 8.230 nan 0.000 0.452 145 L N 6.756 128.066 121.223 0.146 0.000 2.314 145 L HA 0.499 4.840 4.340 0.001 0.000 0.275 145 L C -0.250 176.693 176.870 0.121 0.000 1.068 145 L CA 0.240 55.185 54.840 0.175 0.000 0.894 145 L CB 0.787 42.996 42.059 0.251 0.000 1.275 145 L HN 0.493 nan 8.230 nan 0.000 0.432 146 V N 6.299 126.246 119.914 0.057 0.000 2.341 146 V HA 0.167 4.287 4.120 0.001 0.000 0.248 146 V C 0.449 176.608 176.094 0.108 0.000 1.107 146 V CA -0.165 62.117 62.300 -0.029 0.000 1.069 146 V CB -0.651 31.079 31.823 -0.155 0.000 1.177 146 V HN 0.740 nan 8.190 nan 0.000 0.492 147 K N 2.838 123.301 120.400 0.104 0.000 2.281 147 K HA 0.784 5.105 4.320 0.001 0.000 0.242 147 K C 0.726 177.447 176.600 0.201 0.000 0.971 147 K CA -0.358 56.059 56.287 0.216 0.000 0.834 147 K CB 1.930 34.577 32.500 0.245 0.000 1.181 147 K HN 0.577 nan 8.250 nan 0.000 0.435 148 G N 0.894 109.812 108.800 0.196 0.000 2.153 148 G HA2 -0.304 3.657 3.960 0.001 0.000 0.252 148 G HA3 -0.304 3.657 3.960 0.001 0.000 0.252 148 G C -0.345 174.637 174.900 0.138 0.000 0.994 148 G CA 0.984 46.161 45.100 0.128 0.000 0.698 148 G HN 0.779 nan 8.290 nan 0.000 0.521 149 Y N -1.090 119.237 120.300 0.045 0.000 2.335 149 Y HA 0.817 5.367 4.550 0.000 0.000 0.323 149 Y C -0.370 175.651 175.900 0.202 0.000 1.224 149 Y CA -2.924 55.153 58.100 -0.038 0.000 1.241 149 Y CB 1.084 39.324 38.460 -0.366 0.000 1.235 149 Y HN 0.599 nan 8.280 nan 0.000 0.492 150 F N 4.901 124.838 119.950 -0.022 0.000 2.672 150 F HA 0.641 5.168 4.527 0.001 0.000 0.311 150 F C -3.168 172.817 175.800 0.309 0.000 1.113 150 F CA -2.244 55.820 58.000 0.107 0.000 0.996 150 F CB 2.125 41.175 39.000 0.083 0.000 1.286 150 F HN 0.489 nan 8.300 nan 0.000 0.441 151 P HA 0.245 nan 4.420 nan 0.000 0.284 151 P C -1.024 176.131 177.300 -0.242 0.000 1.292 151 P CA -0.271 62.159 63.100 -1.116 0.000 0.800 151 P CB 1.335 32.357 31.700 -1.130 0.000 1.188 152 E N 0.337 120.310 120.200 -0.378 0.000 2.374 152 E HA 0.243 4.593 4.350 0.001 0.000 0.260 152 E C -1.824 174.747 176.600 -0.048 0.000 1.101 152 E CA -1.018 55.267 56.400 -0.193 0.000 0.907 152 E CB 0.192 29.663 29.700 -0.380 0.000 1.014 152 E HN 0.441 nan 8.360 nan 0.000 0.427 153 P HA 0.288 nan 4.420 nan 0.000 0.295 153 P C -1.123 176.231 177.300 0.089 0.000 1.303 153 P CA -0.633 62.500 63.100 0.055 0.000 0.907 153 P CB 1.403 33.101 31.700 -0.003 0.000 1.322 154 V N -2.765 117.102 119.914 -0.077 0.000 2.340 154 V HA 0.406 4.526 4.120 0.001 0.000 0.277 154 V C 0.149 176.159 176.094 -0.140 0.000 1.017 154 V CA -0.670 61.506 62.300 -0.207 0.000 0.820 154 V CB -0.113 31.332 31.823 -0.629 0.000 1.028 154 V HN 0.607 nan 8.190 nan 0.000 0.436 155 T N 1.826 116.332 114.554 -0.079 0.000 2.799 155 T HA 0.541 4.892 4.350 0.001 0.000 0.296 155 T C 0.024 174.675 174.700 -0.083 0.000 0.947 155 T CA -0.320 61.744 62.100 -0.061 0.000 1.141 155 T CB 0.979 69.826 68.868 -0.035 0.000 0.891 155 T HN 0.603 nan 8.240 nan 0.000 0.533 156 V N 3.771 123.642 119.914 -0.072 0.000 2.435 156 V HA 0.702 4.822 4.120 0.001 0.000 0.290 156 V C 0.575 176.636 176.094 -0.055 0.000 1.030 156 V CA -0.612 61.631 62.300 -0.095 0.000 0.881 156 V CB 1.481 33.262 31.823 -0.070 0.000 0.983 156 V HN 1.131 nan 8.190 nan 0.000 0.445 157 T N 3.569 118.050 114.554 -0.121 0.000 2.883 157 T HA 0.666 5.016 4.350 0.001 0.000 0.296 157 T C -2.116 172.484 174.700 -0.167 0.000 1.117 157 T CA -0.407 61.672 62.100 -0.036 0.000 1.006 157 T CB 1.358 70.216 68.868 -0.017 0.000 1.191 157 T HN 0.520 nan 8.240 nan 0.000 0.508 158 W N 2.420 123.695 121.300 -0.042 0.000 2.532 158 W HA 0.494 5.154 4.660 0.000 0.000 0.321 158 W C 0.273 176.776 176.519 -0.027 0.000 1.037 158 W CA -0.458 56.864 57.345 -0.038 0.000 1.220 158 W CB 0.677 30.106 29.460 -0.053 0.000 1.361 158 W HN 0.833 nan 8.180 nan 0.000 0.468 159 N N 1.755 120.532 118.700 0.128 0.000 2.725 159 N HA -0.236 4.504 4.740 0.001 0.000 0.251 159 N C 0.099 175.639 175.510 0.049 0.000 1.031 159 N CA 1.484 54.586 53.050 0.088 0.000 0.720 159 N CB -1.680 36.879 38.487 0.119 0.000 0.930 159 N HN 0.474 nan 8.380 nan 0.000 0.543 160 S N -2.510 113.197 115.700 0.012 0.000 3.549 160 S HA -0.112 4.358 4.470 0.001 0.000 0.366 160 S C 1.484 176.096 174.600 0.020 0.000 1.012 160 S CA 1.741 59.941 58.200 0.001 0.000 1.141 160 S CB -1.616 61.584 63.200 -0.001 0.000 0.910 160 S HN 1.660 nan 8.310 nan 0.000 0.471 161 G N -0.490 108.336 108.800 0.042 0.000 2.199 161 G HA2 -0.374 3.586 3.960 0.001 0.000 0.254 161 G HA3 -0.374 3.586 3.960 0.001 0.000 0.254 161 G C 1.032 175.961 174.900 0.048 0.000 0.982 161 G CA 1.140 46.269 45.100 0.048 0.000 0.632 161 G HN 1.121 nan 8.290 nan 0.000 0.529 162 S N -0.500 115.231 115.700 0.051 0.000 2.344 162 S HA 0.043 4.514 4.470 0.001 0.000 0.217 162 S C 1.502 176.126 174.600 0.040 0.000 1.033 162 S CA 1.562 59.787 58.200 0.041 0.000 1.017 162 S CB -0.209 63.017 63.200 0.043 0.000 0.941 162 S HN 1.411 nan 8.310 nan 0.000 0.430 163 L N 3.174 124.435 121.223 0.064 0.000 2.536 163 L HA 0.309 4.649 4.340 0.001 0.000 0.282 163 L C 0.988 177.868 176.870 0.017 0.000 1.174 163 L CA 0.573 55.435 54.840 0.037 0.000 0.989 163 L CB 0.146 42.243 42.059 0.063 0.000 1.311 163 L HN 0.406 nan 8.230 nan 0.000 0.455 164 S N 0.793 116.483 115.700 -0.017 0.000 2.452 164 S HA -0.036 4.434 4.470 0.001 0.000 0.225 164 S C 1.803 176.343 174.600 -0.101 0.000 1.057 164 S CA 0.580 58.756 58.200 -0.040 0.000 0.949 164 S CB -0.355 62.830 63.200 -0.025 0.000 0.836 164 S HN 0.610 nan 8.310 nan 0.000 0.518 165 S N 2.059 117.699 115.700 -0.099 0.000 2.460 165 S HA -0.091 4.380 4.470 0.001 0.000 0.241 165 S C 1.561 176.045 174.600 -0.192 0.000 1.051 165 S CA 1.815 59.942 58.200 -0.121 0.000 1.223 165 S CB -1.341 61.804 63.200 -0.092 0.000 1.160 165 S HN 0.828 nan 8.310 nan 0.000 0.424 166 G N 1.508 110.171 108.800 -0.229 0.000 3.471 166 G HA2 0.392 4.352 3.960 0.001 0.000 0.254 166 G HA3 0.392 4.352 3.960 0.001 0.000 0.254 166 G C -0.334 174.274 174.900 -0.487 0.000 1.199 166 G CA -0.248 44.664 45.100 -0.313 0.000 1.683 166 G HN 0.360 nan 8.290 nan 0.000 0.625 167 V N 0.368 119.983 119.914 -0.499 0.000 2.481 167 V HA 0.372 4.493 4.120 0.001 0.000 0.286 167 V C -0.441 175.247 176.094 -0.677 0.000 1.042 167 V CA -0.692 61.300 62.300 -0.514 0.000 0.928 167 V CB 1.089 32.745 31.823 -0.278 0.000 0.986 167 V HN 0.537 nan 8.190 nan 0.000 0.462 168 H N 1.276 120.206 119.070 -0.232 0.000 3.078 168 H HA 0.424 4.980 4.556 0.001 0.000 0.319 168 H C -0.470 174.501 175.328 -0.595 0.000 0.995 168 H CA -0.385 55.404 56.048 -0.431 0.000 1.417 168 H CB 1.429 30.917 29.762 -0.457 0.000 1.598 168 H HN 0.634 nan 8.280 nan 0.000 0.515 169 T N 4.392 118.716 114.554 -0.384 0.000 2.749 169 T HA 0.271 4.622 4.350 0.001 0.000 0.287 169 T C -0.389 174.069 174.700 -0.403 0.000 0.970 169 T CA -0.548 61.406 62.100 -0.243 0.000 0.980 169 T CB 0.138 68.973 68.868 -0.054 0.000 0.924 169 T HN 0.228 nan 8.240 nan 0.000 0.456 170 F N 4.896 124.911 119.950 0.108 0.000 2.410 170 F HA 0.374 4.902 4.527 0.001 0.000 0.349 170 F C -1.567 174.287 175.800 0.090 0.000 1.117 170 F CA -2.750 55.303 58.000 0.088 0.000 1.104 170 F CB 0.318 39.366 39.000 0.081 0.000 1.122 170 F HN 0.333 nan 8.300 nan 0.000 0.483 171 P HA -0.057 nan 4.420 nan 0.000 0.268 171 P C -0.392 177.032 177.300 0.207 0.000 1.189 171 P CA -0.158 63.043 63.100 0.169 0.000 0.771 171 P CB 0.409 32.191 31.700 0.137 0.000 0.822 172 A N 2.271 125.210 122.820 0.199 0.000 2.520 172 A HA 0.313 4.633 4.320 0.001 0.000 0.235 172 A C -0.047 177.735 177.584 0.329 0.000 1.065 172 A CA 0.038 52.247 52.037 0.286 0.000 0.764 172 A CB -0.051 19.055 19.000 0.176 0.000 1.002 172 A HN 0.368 nan 8.150 nan 0.000 0.502 173 V N 3.807 123.929 119.914 0.346 0.000 2.488 173 V HA 0.212 4.332 4.120 0.001 0.000 0.293 173 V C -0.385 175.756 176.094 0.079 0.000 1.027 173 V CA -0.578 61.845 62.300 0.205 0.000 0.862 173 V CB 1.218 33.121 31.823 0.134 0.000 1.008 173 V HN 0.842 nan 8.190 nan 0.000 0.428 174 L N 3.969 125.148 121.223 -0.072 0.000 2.483 174 L HA 0.331 4.671 4.340 0.001 0.000 0.276 174 L C 0.381 177.163 176.870 -0.146 0.000 1.213 174 L CA 1.162 55.819 54.840 -0.305 0.000 0.843 174 L CB 0.394 42.238 42.059 -0.359 0.000 1.107 174 L HN 0.764 nan 8.230 nan 0.000 0.487 175 Q N 2.644 122.348 119.800 -0.161 0.000 3.737 175 Q HA 0.175 4.515 4.340 0.001 0.000 0.182 175 Q C -0.724 175.213 176.000 -0.104 0.000 0.855 175 Q CA 0.026 55.775 55.803 -0.090 0.000 0.781 175 Q CB 0.943 29.654 28.738 -0.045 0.000 1.464 175 Q HN 0.767 nan 8.270 nan 0.000 0.462 176 S N 2.115 117.746 115.700 -0.114 0.000 3.688 176 S HA -0.187 4.283 4.470 0.001 0.000 0.561 176 S C 0.436 174.935 174.600 -0.168 0.000 0.708 176 S CA 1.703 59.833 58.200 -0.116 0.000 1.405 176 S CB -1.126 62.026 63.200 -0.081 0.000 0.887 176 S HN 1.106 nan 8.310 nan 0.000 0.801 177 D N 0.381 120.648 120.400 -0.222 0.000 2.550 177 D HA -0.278 4.362 4.640 0.001 0.000 0.169 177 D C -0.025 176.077 176.300 -0.331 0.000 1.466 177 D CA 2.587 56.388 54.000 -0.331 0.000 1.315 177 D CB -1.201 39.369 40.800 -0.384 0.000 1.201 177 D HN 0.982 nan 8.370 nan 0.000 0.420 178 L N -0.171 120.906 121.223 -0.242 0.000 2.334 178 L HA 0.609 4.949 4.340 0.001 0.000 0.272 178 L C 0.256 176.952 176.870 -0.290 0.000 1.020 178 L CA -1.099 53.641 54.840 -0.166 0.000 0.812 178 L CB 1.083 43.106 42.059 -0.060 0.000 1.264 178 L HN -0.047 nan 8.230 nan 0.000 0.439 179 Y N -0.616 119.528 120.300 -0.260 0.000 2.518 179 Y HA 0.666 5.217 4.550 0.001 0.000 0.332 179 Y C 0.204 176.075 175.900 -0.048 0.000 1.276 179 Y CA -0.668 57.292 58.100 -0.234 0.000 1.418 179 Y CB 1.541 39.689 38.460 -0.519 0.000 1.527 179 Y HN 0.411 nan 8.280 nan 0.000 0.549 180 T N 1.748 116.499 114.554 0.329 0.000 3.933 180 T HA 0.348 4.698 4.350 0.001 0.000 0.357 180 T C -1.337 173.566 174.700 0.339 0.000 1.077 180 T CA -0.635 61.661 62.100 0.326 0.000 1.082 180 T CB 0.720 69.704 68.868 0.194 0.000 1.158 180 T HN 0.589 nan 8.240 nan 0.000 0.472 181 L N 2.635 124.067 121.223 0.348 0.000 2.341 181 L HA 0.992 5.333 4.340 0.001 0.000 0.267 181 L C -0.615 176.387 176.870 0.219 0.000 1.022 181 L CA -0.404 54.593 54.840 0.262 0.000 0.844 181 L CB 1.883 44.049 42.059 0.178 0.000 1.436 181 L HN 0.834 nan 8.230 nan 0.000 0.483 182 S N -0.137 115.715 115.700 0.255 0.000 2.595 182 S HA 0.627 5.097 4.470 0.001 0.000 0.270 182 S C -1.151 173.679 174.600 0.384 0.000 1.145 182 S CA -0.474 57.895 58.200 0.282 0.000 0.825 182 S CB 1.174 64.524 63.200 0.250 0.000 1.107 182 S HN 0.888 nan 8.310 nan 0.000 0.461 183 S N 0.486 116.421 115.700 0.391 0.000 2.533 183 S HA 0.798 5.268 4.470 0.001 0.000 0.271 183 S C -1.554 173.358 174.600 0.520 0.000 1.143 183 S CA -0.022 58.444 58.200 0.443 0.000 0.891 183 S CB 1.370 64.837 63.200 0.446 0.000 1.105 183 S HN 1.955 nan 8.310 nan 0.000 0.468 184 S N 2.768 118.665 115.700 0.329 0.000 2.776 184 S HA 0.607 5.077 4.470 0.001 0.000 0.284 184 S C -0.714 173.680 174.600 -0.345 0.000 1.160 184 S CA -0.665 57.581 58.200 0.077 0.000 1.051 184 S CB 0.929 64.242 63.200 0.188 0.000 1.037 184 S HN 0.893 nan 8.310 nan 0.000 0.485 185 V N 2.817 122.144 119.914 -0.978 0.000 2.743 185 V HA 0.719 4.839 4.120 0.001 0.000 0.301 185 V C -0.359 175.365 176.094 -0.617 0.000 1.057 185 V CA 0.112 61.783 62.300 -1.049 0.000 1.006 185 V CB 1.917 32.703 31.823 -1.729 0.000 1.024 185 V HN 1.044 nan 8.190 nan 0.000 0.473 186 T N 5.290 119.587 114.554 -0.429 0.000 2.892 186 T HA 0.532 4.883 4.350 0.001 0.000 0.311 186 T C -0.641 173.926 174.700 -0.221 0.000 1.033 186 T CA -0.269 61.668 62.100 -0.272 0.000 0.991 186 T CB 0.995 69.763 68.868 -0.168 0.000 0.981 186 T HN 0.853 nan 8.240 nan 0.000 0.457 187 V N 2.412 122.206 119.914 -0.200 0.000 3.019 187 V HA 0.813 4.933 4.120 0.001 0.000 0.317 187 V C -2.947 173.119 176.094 -0.046 0.000 1.094 187 V CA -3.428 58.804 62.300 -0.115 0.000 1.000 187 V CB 1.478 33.247 31.823 -0.091 0.000 1.060 187 V HN 0.402 nan 8.190 nan 0.000 0.443 188 P HA 0.185 nan 4.420 nan 0.000 0.268 188 P C 0.963 178.307 177.300 0.074 0.000 1.205 188 P CA 0.380 63.495 63.100 0.025 0.000 0.771 188 P CB 0.867 32.582 31.700 0.025 0.000 0.858 189 S N 1.224 116.972 115.700 0.080 0.000 2.387 189 S HA -0.205 4.265 4.470 0.001 0.000 0.230 189 S C 1.689 176.360 174.600 0.118 0.000 1.035 189 S CA 1.735 60.010 58.200 0.124 0.000 1.014 189 S CB -1.501 61.751 63.200 0.087 0.000 0.836 189 S HN 0.564 nan 8.310 nan 0.000 0.466 190 S N 1.477 117.224 115.700 0.077 0.000 2.595 190 S HA 0.003 4.473 4.470 0.001 0.000 0.235 190 S C 1.391 176.035 174.600 0.074 0.000 0.974 190 S CA 0.818 59.054 58.200 0.061 0.000 0.942 190 S CB -0.892 62.332 63.200 0.040 0.000 0.766 190 S HN 0.821 nan 8.310 nan 0.000 0.536 191 T N -4.608 110.015 114.554 0.115 0.000 3.043 191 T HA 0.326 4.676 4.350 0.001 0.000 0.272 191 T C -0.492 174.345 174.700 0.229 0.000 0.990 191 T CA -0.657 61.522 62.100 0.130 0.000 0.897 191 T CB -0.253 68.677 68.868 0.102 0.000 1.111 191 T HN 0.540 nan 8.240 nan 0.000 0.529 192 W N 1.702 123.011 121.300 0.016 0.000 3.274 192 W HA 0.564 5.225 4.660 0.001 0.000 0.327 192 W C -2.950 173.583 176.519 0.023 0.000 1.172 192 W CA -2.139 55.221 57.345 0.025 0.000 1.217 192 W CB 1.896 31.375 29.460 0.031 0.000 1.376 192 W HN -0.204 nan 8.180 nan 0.000 0.507 193 P HA -0.008 nan 4.420 nan 0.000 0.253 193 P C 1.174 178.335 177.300 -0.232 0.000 1.281 193 P CA 0.868 63.483 63.100 -0.809 0.000 0.792 193 P CB 0.426 31.597 31.700 -0.882 0.000 1.193 194 S N -0.604 115.039 115.700 -0.094 0.000 2.378 194 S HA -0.209 4.261 4.470 0.001 0.000 0.229 194 S C 1.058 175.670 174.600 0.021 0.000 1.052 194 S CA 1.551 59.740 58.200 -0.019 0.000 1.084 194 S CB -0.383 62.832 63.200 0.024 0.000 0.950 194 S HN 0.322 nan 8.310 nan 0.000 0.440 195 E N -0.292 119.958 120.200 0.084 0.000 2.334 195 E HA 0.492 4.843 4.350 0.001 0.000 0.256 195 E C -0.871 175.831 176.600 0.171 0.000 0.958 195 E CA -0.454 56.009 56.400 0.105 0.000 0.821 195 E CB 1.282 31.046 29.700 0.106 0.000 1.269 195 E HN 0.015 nan 8.360 nan 0.000 0.413 196 T N 0.308 114.956 114.554 0.156 0.000 2.845 196 T HA 0.528 4.879 4.350 0.001 0.000 0.288 196 T C -0.895 173.941 174.700 0.226 0.000 0.980 196 T CA -0.550 61.666 62.100 0.193 0.000 1.071 196 T CB 0.787 69.729 68.868 0.123 0.000 0.941 196 T HN 0.156 nan 8.240 nan 0.000 0.487 197 V N 3.407 123.495 119.914 0.291 0.000 2.447 197 V HA 0.440 4.560 4.120 0.001 0.000 0.292 197 V C -0.120 176.115 176.094 0.235 0.000 1.021 197 V CA -0.640 61.823 62.300 0.272 0.000 0.850 197 V CB 1.954 33.912 31.823 0.226 0.000 1.005 197 V HN 0.979 nan 8.190 nan 0.000 0.426 198 T N 4.082 118.725 114.554 0.148 0.000 2.809 198 T HA 0.291 4.641 4.350 0.001 0.000 0.284 198 T C -0.314 174.226 174.700 -0.268 0.000 0.992 198 T CA -0.286 61.800 62.100 -0.023 0.000 0.957 198 T CB 0.985 69.847 68.868 -0.011 0.000 0.942 198 T HN 0.893 nan 8.240 nan 0.000 0.439 199 c N 5.479 123.718 118.600 -0.601 0.000 2.325 199 c HA 0.658 5.228 4.570 0.001 0.000 0.347 199 c C -0.042 173.723 174.090 -0.543 0.000 1.263 199 c CA -1.034 54.648 56.329 -1.079 0.000 1.806 199 c CB -1.650 39.970 42.510 -1.483 0.000 2.405 199 c HN 0.911 nan 8.230 nan 0.000 0.537 200 N N 4.199 122.644 118.700 -0.424 0.000 2.511 200 N HA 0.505 5.246 4.740 0.001 0.000 0.249 200 N C -1.021 174.357 175.510 -0.219 0.000 0.971 200 N CA -0.620 52.282 53.050 -0.248 0.000 0.938 200 N CB 1.561 39.956 38.487 -0.155 0.000 1.131 200 N HN 0.514 nan 8.380 nan 0.000 0.505 201 V N 1.062 120.855 119.914 -0.201 0.000 2.465 201 V HA 0.696 4.816 4.120 0.001 0.000 0.279 201 V C 0.100 176.120 176.094 -0.124 0.000 1.045 201 V CA -0.692 61.502 62.300 -0.178 0.000 0.938 201 V CB 0.914 32.615 31.823 -0.203 0.000 0.986 201 V HN 0.850 nan 8.190 nan 0.000 0.467 202 A N 3.885 126.644 122.820 -0.102 0.000 2.310 202 A HA 0.473 4.793 4.320 0.001 0.000 0.304 202 A C -0.371 177.207 177.584 -0.010 0.000 1.231 202 A CA -0.474 51.532 52.037 -0.052 0.000 0.799 202 A CB 0.243 19.214 19.000 -0.047 0.000 1.162 202 A HN 0.981 nan 8.150 nan 0.000 0.486 203 H N 6.446 125.453 119.070 -0.106 0.000 2.680 203 H HA 0.229 4.785 4.556 0.001 0.000 0.260 203 H C -1.696 173.609 175.328 -0.038 0.000 1.328 203 H CA -2.037 53.960 56.048 -0.084 0.000 1.269 203 H CB 1.128 30.851 29.762 -0.064 0.000 1.446 203 H HN 0.507 nan 8.280 nan 0.000 0.527 204 P HA -0.209 nan 4.420 nan 0.000 0.217 204 P C 1.267 178.426 177.300 -0.236 0.000 1.148 204 P CA 1.385 64.397 63.100 -0.146 0.000 0.834 204 P CB 0.235 31.887 31.700 -0.081 0.000 0.783 205 A N 0.513 123.071 122.820 -0.436 0.000 2.067 205 A HA -0.067 4.254 4.320 0.001 0.000 0.219 205 A C 1.975 179.372 177.584 -0.313 0.000 1.158 205 A CA 1.807 53.621 52.037 -0.371 0.000 0.661 205 A CB -0.912 17.851 19.000 -0.396 0.000 0.801 205 A HN 0.426 nan 8.150 nan 0.000 0.452 206 S N -2.176 113.287 115.700 -0.394 0.000 2.843 206 S HA 0.332 4.802 4.470 0.001 0.000 0.249 206 S C 0.327 174.883 174.600 -0.074 0.000 1.047 206 S CA 0.588 58.703 58.200 -0.142 0.000 1.042 206 S CB -0.442 62.750 63.200 -0.014 0.000 0.936 206 S HN 0.554 nan 8.310 nan 0.000 0.531 207 S N 1.420 117.064 115.700 -0.093 0.000 3.405 207 S HA -0.146 4.325 4.470 0.001 0.000 0.378 207 S C 0.340 174.926 174.600 -0.024 0.000 1.012 207 S CA 1.289 59.459 58.200 -0.050 0.000 1.144 207 S CB -2.038 61.141 63.200 -0.035 0.000 0.903 207 S HN 0.857 nan 8.310 nan 0.000 0.470 208 T N 1.541 116.088 114.554 -0.011 0.000 2.925 208 T HA 0.631 4.982 4.350 0.001 0.000 0.285 208 T C -0.069 174.631 174.700 0.000 0.000 1.021 208 T CA -0.723 61.385 62.100 0.012 0.000 1.042 208 T CB 1.663 70.564 68.868 0.056 0.000 1.037 208 T HN 0.194 nan 8.240 nan 0.000 0.481 209 K N 1.589 121.980 120.400 -0.015 0.000 2.615 209 K HA 0.563 4.883 4.320 0.001 0.000 0.249 209 K C -1.471 175.102 176.600 -0.045 0.000 0.977 209 K CA -0.624 55.643 56.287 -0.035 0.000 0.833 209 K CB 2.047 34.527 32.500 -0.034 0.000 1.208 209 K HN 0.319 nan 8.250 nan 0.000 0.443 210 V N 1.447 121.320 119.914 -0.069 0.000 2.581 210 V HA 0.433 4.553 4.120 0.001 0.000 0.303 210 V C -0.811 175.222 176.094 -0.103 0.000 1.041 210 V CA -0.839 61.413 62.300 -0.081 0.000 0.907 210 V CB 1.947 33.711 31.823 -0.098 0.000 0.994 210 V HN 0.652 nan 8.190 nan 0.000 0.442 211 D N 2.612 122.958 120.400 -0.089 0.000 2.469 211 D HA 0.403 5.043 4.640 0.001 0.000 0.251 211 D C -0.475 175.773 176.300 -0.086 0.000 1.173 211 D CA -0.440 53.501 54.000 -0.098 0.000 0.882 211 D CB 1.290 42.049 40.800 -0.068 0.000 1.129 211 D HN 0.198 nan 8.370 nan 0.000 0.549 212 K N 1.788 122.116 120.400 -0.120 0.000 2.213 212 K HA 0.346 4.666 4.320 0.001 0.000 0.270 212 K C -0.244 176.316 176.600 -0.067 0.000 1.002 212 K CA -0.583 55.655 56.287 -0.082 0.000 0.868 212 K CB 1.798 34.240 32.500 -0.097 0.000 1.093 212 K HN 0.266 nan 8.250 nan 0.000 0.454 213 K N 4.765 125.166 120.400 0.002 0.000 2.183 213 K HA 0.353 4.674 4.320 0.001 0.000 0.274 213 K C 0.452 177.116 176.600 0.106 0.000 1.009 213 K CA -0.599 55.722 56.287 0.056 0.000 0.888 213 K CB 0.673 33.213 32.500 0.066 0.000 1.078 213 K HN 0.604 nan 8.250 nan 0.000 0.459 214 I N 0.000 120.681 120.570 0.185 0.000 2.984 214 I HA 0.000 4.170 4.170 0.001 0.000 0.288 214 I CA 0.000 61.451 61.300 0.251 0.000 1.566 214 I CB 0.000 38.140 38.000 0.233 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494