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 3g6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTDVRWATFN IRYDNPQDSL NNWQYRKDRV CQFIKDHELD IVGXQEVLHN DATA SEQUENCE QFQDLRAGLP EYDGIGVGRD DGKTAGEYAP LFYRKDKYEV LDSNTFWLAE DATA SEQUENCE NPDSVGXXGW DAVCVRIATW AKFKDKATGK IFXAVNTHFD HVGEEARRQS DATA SEQUENCE ALLIIRKIKE IVGERPAVVT GDFNVTDASD AYETITTNEF VXKDAYKTAA DATA SEQUENCE RVTGVDYTFH DFARIPAEDC EKIDFIFVTP QVLVKSCEIP AEVPEALLSD DATA SEQUENCE HNPQLADLEL E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.035 0.000 0.988 1 K CA 0.000 56.304 56.287 0.028 0.000 0.838 1 K CB 0.000 32.519 32.500 0.032 0.000 1.064 2 T N 1.835 116.410 114.554 0.035 0.000 2.821 2 T HA 0.334 4.685 4.350 0.000 0.000 0.307 2 T C -1.270 173.444 174.700 0.023 0.000 1.034 2 T CA -0.632 61.493 62.100 0.042 0.000 0.953 2 T CB 1.180 70.075 68.868 0.046 0.000 0.968 2 T HN 0.019 nan 8.240 nan 0.000 0.462 3 D N 2.147 122.573 120.400 0.043 0.000 2.168 3 D HA 0.517 5.157 4.640 0.000 0.000 0.246 3 D C -0.729 175.620 176.300 0.082 0.000 1.050 3 D CA -0.268 53.760 54.000 0.047 0.000 0.857 3 D CB 2.415 43.241 40.800 0.043 0.000 1.169 3 D HN 0.307 nan 8.370 nan 0.000 0.453 4 V N 2.578 122.542 119.914 0.083 0.000 2.752 4 V HA 0.290 4.411 4.120 0.000 0.000 0.302 4 V C -1.066 175.120 176.094 0.154 0.000 1.133 4 V CA -0.867 61.504 62.300 0.118 0.000 0.919 4 V CB 2.022 33.870 31.823 0.043 0.000 1.026 4 V HN 0.518 nan 8.190 nan 0.000 0.429 5 R N 6.850 127.430 120.500 0.133 0.000 2.220 5 R HA 0.279 4.620 4.340 0.000 0.000 0.340 5 R C -0.779 175.626 176.300 0.176 0.000 1.076 5 R CA -0.392 55.799 56.100 0.151 0.000 0.920 5 R CB 0.493 30.860 30.300 0.112 0.000 1.062 5 R HN 0.767 nan 8.270 nan 0.000 0.469 6 W N 3.263 124.593 121.300 0.050 0.000 2.436 6 W HA 0.625 5.285 4.660 0.000 0.000 0.347 6 W C -1.014 175.559 176.519 0.090 0.000 1.136 6 W CA -0.399 56.988 57.345 0.070 0.000 1.286 6 W CB 1.970 31.465 29.460 0.058 0.000 1.253 6 W HN 0.630 nan 8.180 nan 0.000 0.617 7 A N 1.854 124.921 122.820 0.410 0.000 2.540 7 A HA 0.466 4.787 4.320 0.000 0.000 0.297 7 A C -1.244 176.541 177.584 0.335 0.000 1.056 7 A CA -0.425 51.796 52.037 0.307 0.000 0.700 7 A CB 1.709 20.824 19.000 0.192 0.000 1.280 7 A HN 0.335 nan 8.150 nan 0.000 0.398 8 T N 1.216 115.936 114.554 0.276 0.000 2.807 8 T HA 0.709 5.060 4.350 0.000 0.000 0.279 8 T C -1.726 173.133 174.700 0.265 0.000 0.993 8 T CA -0.312 61.941 62.100 0.255 0.000 0.970 8 T CB 0.397 69.393 68.868 0.213 0.000 0.950 8 T HN 1.277 nan 8.240 nan 0.000 0.441 9 F N 5.565 125.517 119.950 0.004 0.000 2.630 9 F HA 0.455 4.982 4.527 0.000 0.000 0.325 9 F C -1.140 174.587 175.800 -0.122 0.000 1.184 9 F CA -1.453 56.510 58.000 -0.062 0.000 1.011 9 F CB 1.491 40.464 39.000 -0.045 0.000 1.268 9 F HN 0.514 nan 8.300 nan 0.000 0.480 10 N N 6.365 124.731 118.700 -0.557 0.000 2.414 10 N HA 0.235 4.975 4.740 0.000 0.000 0.256 10 N C 0.821 175.699 175.510 -1.054 0.000 1.029 10 N CA -0.219 52.378 53.050 -0.755 0.000 0.948 10 N CB 0.820 38.688 38.487 -1.033 0.000 1.102 10 N HN 0.801 nan 8.380 nan 0.000 0.496 11 I N 0.872 120.956 120.570 -0.810 0.000 3.793 11 I HA 0.303 4.473 4.170 0.000 0.000 0.315 11 I C 0.147 176.134 176.117 -0.215 0.000 1.275 11 I CA -0.436 60.483 61.300 -0.634 0.000 1.214 11 I CB -0.050 37.734 38.000 -0.360 0.000 1.018 11 I HN 0.470 nan 8.210 nan 0.000 0.439 12 R N 2.490 122.879 120.500 -0.185 0.000 1.654 12 R HA -0.242 4.098 4.340 0.000 0.000 0.396 12 R C -0.643 175.621 176.300 -0.061 0.000 1.258 12 R CA 0.636 56.704 56.100 -0.053 0.000 1.036 12 R CB -2.066 28.249 30.300 0.026 0.000 3.126 12 R HN 0.647 nan 8.270 nan 0.000 0.490 13 Y N 1.330 121.612 120.300 -0.030 0.000 2.757 13 Y HA 0.198 4.748 4.550 0.000 0.000 0.344 13 Y C 0.765 176.663 175.900 -0.004 0.000 1.263 13 Y CA -0.137 57.922 58.100 -0.069 0.000 1.493 13 Y CB 0.540 38.982 38.460 -0.029 0.000 1.342 13 Y HN 0.600 nan 8.280 nan 0.000 0.627 14 D N 2.915 123.340 120.400 0.041 0.000 2.389 14 D HA -0.030 4.610 4.640 0.000 0.000 0.263 14 D C -1.152 175.223 176.300 0.126 0.000 1.255 14 D CA 0.345 54.385 54.000 0.068 0.000 0.914 14 D CB -0.359 40.458 40.800 0.028 0.000 1.116 14 D HN 0.678 nan 8.370 nan 0.000 0.502 15 N N 5.380 124.087 118.700 0.011 0.000 2.519 15 N HA 0.234 4.975 4.740 0.000 0.000 0.286 15 N C -2.107 173.432 175.510 0.048 0.000 1.079 15 N CA -1.872 51.205 53.050 0.044 0.000 0.878 15 N CB 2.173 40.596 38.487 -0.106 0.000 1.375 15 N HN 0.072 nan 8.380 nan 0.000 0.514 16 P HA -0.217 nan 4.420 nan 0.000 0.220 16 P C 0.870 178.200 177.300 0.050 0.000 1.144 16 P CA 1.144 64.278 63.100 0.056 0.000 0.800 16 P CB 0.547 32.283 31.700 0.059 0.000 0.772 17 Q N -0.101 119.729 119.800 0.051 0.000 2.369 17 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 17 Q C 1.198 177.209 176.000 0.018 0.000 0.963 17 Q CA 0.897 56.725 55.803 0.042 0.000 0.894 17 Q CB -0.351 28.422 28.738 0.058 0.000 0.965 17 Q HN 0.110 nan 8.270 nan 0.000 0.475 18 D N 0.208 120.609 120.400 0.002 0.000 2.371 18 D HA -0.088 4.552 4.640 0.000 0.000 0.221 18 D C 1.221 177.485 176.300 -0.061 0.000 0.986 18 D CA 0.952 54.917 54.000 -0.059 0.000 0.899 18 D CB -0.007 40.746 40.800 -0.078 0.000 0.902 18 D HN 0.412 nan 8.370 nan 0.000 0.530 19 S N 0.183 115.894 115.700 0.018 0.000 4.150 19 S HA -0.370 4.100 4.470 0.000 0.000 0.541 19 S C 1.298 175.984 174.600 0.144 0.000 1.860 19 S CA 1.283 59.522 58.200 0.064 0.000 4.226 19 S CB -1.141 62.060 63.200 0.001 0.000 0.445 19 S HN 0.193 nan 8.310 nan 0.000 0.470 20 L N 3.338 124.543 121.223 -0.029 0.000 2.549 20 L HA 0.198 4.539 4.340 0.000 0.000 0.229 20 L C 1.997 178.832 176.870 -0.057 0.000 1.158 20 L CA 1.478 56.213 54.840 -0.174 0.000 0.842 20 L CB -1.046 40.848 42.059 -0.275 0.000 0.952 20 L HN 0.528 nan 8.230 nan 0.000 0.452 21 N N -1.032 117.593 118.700 -0.126 0.000 2.236 21 N HA 0.014 4.754 4.740 0.000 0.000 0.196 21 N C 0.408 175.883 175.510 -0.057 0.000 1.114 21 N CA -0.044 52.830 53.050 -0.293 0.000 0.859 21 N CB -0.153 37.661 38.487 -1.122 0.000 0.982 21 N HN 0.304 nan 8.380 nan 0.000 0.493 22 N N 0.610 119.372 118.700 0.102 0.000 2.374 22 N HA -0.141 4.599 4.740 0.000 0.000 0.241 22 N C 1.207 176.755 175.510 0.063 0.000 1.262 22 N CA -0.099 52.993 53.050 0.070 0.000 0.880 22 N CB 0.579 39.063 38.487 -0.005 0.000 1.105 22 N HN 0.220 nan 8.380 nan 0.000 0.438 23 W N 2.397 123.654 121.300 -0.071 0.000 2.331 23 W HA -0.250 4.410 4.660 0.000 0.000 0.291 23 W C 0.745 177.189 176.519 -0.126 0.000 1.214 23 W CA 1.017 58.325 57.345 -0.061 0.000 1.228 23 W CB 0.039 29.470 29.460 -0.048 0.000 1.135 23 W HN 0.627 nan 8.180 nan 0.000 0.537 24 Q N -0.035 119.554 119.800 -0.351 0.000 2.170 24 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 24 Q C 1.492 177.146 176.000 -0.577 0.000 0.976 24 Q CA 1.576 57.051 55.803 -0.548 0.000 0.858 24 Q CB -1.115 27.271 28.738 -0.587 0.000 0.907 24 Q HN 0.554 nan 8.270 nan 0.000 0.433 25 Y N -0.599 119.588 120.300 -0.188 0.000 2.466 25 Y HA 0.165 4.715 4.550 0.000 0.000 0.272 25 Y C 1.702 177.484 175.900 -0.197 0.000 1.169 25 Y CA 0.181 58.183 58.100 -0.163 0.000 1.285 25 Y CB 0.307 38.702 38.460 -0.108 0.000 1.078 25 Y HN 0.032 nan 8.280 nan 0.000 0.523 26 R N -0.735 119.626 120.500 -0.233 0.000 2.394 26 R HA 0.123 4.463 4.340 0.000 0.000 0.220 26 R C 1.671 177.657 176.300 -0.524 0.000 0.887 26 R CA -0.075 55.876 56.100 -0.248 0.000 1.034 26 R CB 0.263 30.510 30.300 -0.088 0.000 1.179 26 R HN 0.155 nan 8.270 nan 0.000 0.561 27 K N 1.539 121.364 120.400 -0.958 0.000 2.030 27 K HA -0.243 4.077 4.320 0.000 0.000 0.222 27 K C 1.104 177.432 176.600 -0.452 0.000 1.056 27 K CA 2.381 58.038 56.287 -1.051 0.000 0.957 27 K CB -0.225 31.788 32.500 -0.811 0.000 0.727 27 K HN 0.072 nan 8.250 nan 0.000 0.452 28 D N -0.320 119.908 120.400 -0.287 0.000 2.117 28 D HA -0.085 4.555 4.640 0.000 0.000 0.197 28 D C 2.048 178.291 176.300 -0.095 0.000 0.987 28 D CA 0.994 54.905 54.000 -0.149 0.000 0.829 28 D CB -0.019 40.718 40.800 -0.104 0.000 0.961 28 D HN 0.161 nan 8.370 nan 0.000 0.460 29 R N 0.226 120.671 120.500 -0.092 0.000 2.091 29 R HA -0.093 4.248 4.340 0.000 0.000 0.238 29 R C 2.238 178.549 176.300 0.018 0.000 1.136 29 R CA 0.858 56.945 56.100 -0.022 0.000 0.959 29 R CB -0.559 29.730 30.300 -0.018 0.000 0.856 29 R HN 0.161 nan 8.270 nan 0.000 0.437 30 V N 0.481 120.385 119.914 -0.016 0.000 2.307 30 V HA -0.295 3.825 4.120 0.000 0.000 0.245 30 V C 2.572 178.709 176.094 0.070 0.000 1.045 30 V CA 1.649 63.993 62.300 0.074 0.000 1.024 30 V CB -0.498 31.417 31.823 0.153 0.000 0.651 30 V HN 0.443 nan 8.190 nan 0.000 0.449 31 C N -0.678 118.614 119.300 -0.014 0.000 2.413 31 C HA -0.189 4.272 4.460 0.000 0.000 0.276 31 C C 2.861 177.844 174.990 -0.012 0.000 1.236 31 C CA 1.262 60.248 59.018 -0.053 0.000 1.735 31 C CB -0.922 26.770 27.740 -0.080 0.000 2.031 31 C HN 0.569 nan 8.230 nan 0.000 0.474 32 Q N 0.286 120.097 119.800 0.019 0.000 2.061 32 Q HA -0.171 4.170 4.340 0.000 0.000 0.204 32 Q C 1.878 177.931 176.000 0.088 0.000 0.984 32 Q CA 1.730 57.555 55.803 0.038 0.000 0.846 32 Q CB -0.729 28.031 28.738 0.036 0.000 0.902 32 Q HN 0.678 nan 8.270 nan 0.000 0.421 33 F N 0.020 119.962 119.950 -0.014 0.000 2.091 33 F HA -0.221 4.306 4.527 0.001 0.000 0.299 33 F C 1.760 177.585 175.800 0.042 0.000 1.103 33 F CA 1.643 59.655 58.000 0.020 0.000 1.228 33 F CB -0.257 38.680 39.000 -0.105 0.000 0.984 33 F HN 0.112 nan 8.300 nan 0.000 0.477 34 I N 0.141 120.785 120.570 0.123 0.000 2.127 34 I HA -0.360 3.810 4.170 0.000 0.000 0.241 34 I C 2.267 178.371 176.117 -0.022 0.000 1.075 34 I CA 1.844 63.141 61.300 -0.005 0.000 1.334 34 I CB -0.564 37.356 38.000 -0.134 0.000 1.040 34 I HN 0.084 nan 8.210 nan 0.000 0.405 35 K N 0.615 121.008 120.400 -0.013 0.000 2.057 35 K HA -0.161 4.159 4.320 0.000 0.000 0.206 35 K C 1.726 178.325 176.600 -0.001 0.000 1.050 35 K CA 1.420 57.734 56.287 0.046 0.000 0.935 35 K CB -0.238 32.287 32.500 0.042 0.000 0.715 35 K HN 0.213 nan 8.250 nan 0.000 0.439 36 D N 0.001 120.371 120.400 -0.049 0.000 2.092 36 D HA -0.130 4.510 4.640 0.000 0.000 0.193 36 D C 1.434 177.591 176.300 -0.238 0.000 0.994 36 D CA 1.368 55.288 54.000 -0.133 0.000 0.828 36 D CB -0.246 40.465 40.800 -0.149 0.000 0.963 36 D HN 0.317 nan 8.370 nan 0.000 0.450 37 H N 0.434 119.312 119.070 -0.321 0.000 2.547 37 H HA 0.167 4.724 4.556 0.000 0.000 0.266 37 H C -0.165 175.080 175.328 -0.139 0.000 0.988 37 H CA 0.253 56.121 56.048 -0.301 0.000 1.147 37 H CB -0.190 29.249 29.762 -0.537 0.000 1.365 37 H HN 0.138 nan 8.280 nan 0.000 0.589 38 E N 0.192 120.398 120.200 0.010 0.000 2.228 38 E HA -0.201 4.149 4.350 0.000 0.000 0.213 38 E C -0.844 175.827 176.600 0.120 0.000 1.282 38 E CA -0.288 56.154 56.400 0.069 0.000 0.707 38 E CB -1.149 28.564 29.700 0.023 0.000 1.150 38 E HN 0.234 nan 8.360 nan 0.000 0.362 39 L N 1.237 122.557 121.223 0.161 0.000 2.499 39 L HA -0.026 4.314 4.340 0.000 0.000 0.273 39 L C 1.556 178.583 176.870 0.261 0.000 1.195 39 L CA 0.895 55.840 54.840 0.176 0.000 0.882 39 L CB 0.512 42.657 42.059 0.143 0.000 1.133 39 L HN 0.135 nan 8.230 nan 0.000 0.483 40 D N 2.862 123.349 120.400 0.147 0.000 2.201 40 D HA 0.178 4.818 4.640 0.000 0.000 0.209 40 D C 0.348 176.659 176.300 0.018 0.000 0.961 40 D CA 1.277 55.361 54.000 0.140 0.000 0.861 40 D CB 0.606 41.494 40.800 0.148 0.000 0.997 40 D HN 0.320 nan 8.370 nan 0.000 0.486 41 I N 0.854 121.289 120.570 -0.224 0.000 2.569 41 I HA 0.220 4.390 4.170 0.000 0.000 0.290 41 I C -1.164 174.780 176.117 -0.288 0.000 1.088 41 I CA -0.708 60.330 61.300 -0.438 0.000 1.047 41 I CB 3.122 40.356 38.000 -1.277 0.000 1.237 41 I HN -0.384 nan 8.210 nan 0.000 0.421 42 V N 4.392 124.314 119.914 0.015 0.000 2.577 42 V HA 0.732 4.853 4.120 0.000 0.000 0.303 42 V C 0.351 176.600 176.094 0.259 0.000 1.042 42 V CA -0.457 61.931 62.300 0.147 0.000 0.872 42 V CB 1.651 33.578 31.823 0.173 0.000 0.998 42 V HN 0.891 nan 8.190 nan 0.000 0.423 46 E N -0.668 119.526 120.200 -0.010 0.000 2.252 46 E HA -0.147 4.203 4.350 0.000 0.000 0.218 46 E C -1.089 175.508 176.600 -0.005 0.000 1.253 46 E CA 0.525 56.959 56.400 0.058 0.000 0.705 46 E CB -1.397 28.346 29.700 0.072 0.000 1.172 46 E HN 0.223 nan 8.360 nan 0.000 0.369 47 V N 1.878 121.799 119.914 0.011 0.000 2.334 47 V HA 0.329 4.450 4.120 0.000 0.000 0.281 47 V C 0.677 176.769 176.094 -0.003 0.000 1.016 47 V CA -0.543 61.715 62.300 -0.071 0.000 0.832 47 V CB 1.214 33.022 31.823 -0.025 0.000 0.999 47 V HN 0.205 nan 8.190 nan 0.000 0.439 48 L N 3.278 124.451 121.223 -0.084 0.000 2.456 48 L HA 0.363 4.703 4.340 0.000 0.000 0.257 48 L C 1.974 178.790 176.870 -0.091 0.000 1.162 48 L CA -0.536 54.314 54.840 0.016 0.000 0.808 48 L CB 0.375 42.443 42.059 0.014 0.000 1.136 48 L HN 0.726 nan 8.230 nan 0.000 0.466 49 H N 2.217 121.279 119.070 -0.014 0.000 2.353 49 H HA -0.206 4.350 4.556 0.000 0.000 0.298 49 H C 1.669 176.976 175.328 -0.036 0.000 1.103 49 H CA 2.824 58.827 56.048 -0.075 0.000 1.293 49 H CB 0.151 29.983 29.762 0.116 0.000 1.372 49 H HN 0.841 nan 8.280 nan 0.000 0.501 50 N N 0.147 118.877 118.700 0.049 0.000 2.188 50 N HA -0.152 4.588 4.740 0.000 0.000 0.184 50 N C 1.919 177.378 175.510 -0.084 0.000 1.018 50 N CA 1.344 54.411 53.050 0.029 0.000 0.858 50 N CB -0.503 38.036 38.487 0.087 0.000 0.989 50 N HN 0.445 nan 8.380 nan 0.000 0.426 51 Q N -0.894 118.753 119.800 -0.256 0.000 2.123 51 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 51 Q C 1.497 177.334 176.000 -0.271 0.000 0.966 51 Q CA 0.990 56.493 55.803 -0.499 0.000 0.845 51 Q CB -0.264 27.834 28.738 -1.066 0.000 0.907 51 Q HN 0.422 nan 8.270 nan 0.000 0.439 52 F N 1.979 121.666 119.950 -0.438 0.000 2.102 52 F HA -0.229 4.298 4.527 0.000 0.000 0.298 52 F C 2.258 177.938 175.800 -0.200 0.000 1.105 52 F CA 1.424 59.205 58.000 -0.364 0.000 1.239 52 F CB 0.027 38.573 39.000 -0.758 0.000 0.991 52 F HN -0.016 nan 8.300 nan 0.000 0.474 53 Q N 0.384 120.067 119.800 -0.195 0.000 2.124 53 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 53 Q C 1.894 177.841 176.000 -0.088 0.000 0.977 53 Q CA 1.671 57.381 55.803 -0.155 0.000 0.850 53 Q CB -0.705 27.977 28.738 -0.094 0.000 0.901 53 Q HN 0.493 nan 8.270 nan 0.000 0.429 54 D N 0.034 120.428 120.400 -0.009 0.000 2.144 54 D HA -0.113 4.527 4.640 0.000 0.000 0.200 54 D C 1.925 178.230 176.300 0.008 0.000 0.978 54 D CA 0.416 54.463 54.000 0.079 0.000 0.833 54 D CB 0.072 41.062 40.800 0.317 0.000 0.961 54 D HN 0.116 nan 8.370 nan 0.000 0.470 55 L N 1.007 122.184 121.223 -0.077 0.000 2.017 55 L HA -0.103 4.238 4.340 0.000 0.000 0.208 55 L C 2.408 179.161 176.870 -0.195 0.000 1.073 55 L CA 1.418 56.111 54.840 -0.246 0.000 0.745 55 L CB -0.970 40.716 42.059 -0.622 0.000 0.894 55 L HN 0.027 nan 8.230 nan 0.000 0.432 56 R N -0.662 119.751 120.500 -0.145 0.000 2.105 56 R HA -0.144 4.196 4.340 0.000 0.000 0.239 56 R C 2.208 178.487 176.300 -0.036 0.000 1.135 56 R CA 1.388 57.455 56.100 -0.056 0.000 0.967 56 R CB -0.398 29.815 30.300 -0.146 0.000 0.861 56 R HN 0.372 nan 8.270 nan 0.000 0.442 57 A N 0.445 123.239 122.820 -0.044 0.000 1.929 57 A HA -0.022 4.298 4.320 0.000 0.000 0.216 57 A C 2.289 179.860 177.584 -0.021 0.000 1.176 57 A CA 1.543 53.568 52.037 -0.020 0.000 0.628 57 A CB -0.679 18.315 19.000 -0.010 0.000 0.816 57 A HN 0.454 nan 8.150 nan 0.000 0.444 58 G N -1.050 107.725 108.800 -0.042 0.000 2.623 58 G HA2 0.274 4.235 3.960 0.000 0.000 0.214 58 G HA3 0.274 4.235 3.960 0.000 0.000 0.214 58 G C 0.640 175.508 174.900 -0.054 0.000 1.138 58 G CA 0.234 45.304 45.100 -0.050 0.000 0.794 58 G HN 0.378 nan 8.290 nan 0.000 0.535 59 L N 1.761 122.949 121.223 -0.059 0.000 2.679 59 L HA 0.272 4.612 4.340 0.000 0.000 0.238 59 L C -1.372 175.572 176.870 0.124 0.000 1.330 59 L CA -1.497 53.334 54.840 -0.015 0.000 0.935 59 L CB 1.691 43.606 42.059 -0.241 0.000 1.243 59 L HN -0.044 nan 8.230 nan 0.000 0.484 60 P HA -0.202 nan 4.420 nan 0.000 0.219 60 P C 0.877 178.230 177.300 0.089 0.000 1.146 60 P CA 1.313 64.456 63.100 0.072 0.000 0.808 60 P CB 0.490 32.214 31.700 0.041 0.000 0.779 61 E N -2.110 118.178 120.200 0.147 0.000 2.502 61 E HA -0.003 4.347 4.350 0.000 0.000 0.194 61 E C 0.029 176.578 176.600 -0.086 0.000 1.062 61 E CA 0.071 56.489 56.400 0.031 0.000 0.867 61 E CB -0.056 29.636 29.700 -0.013 0.000 0.888 61 E HN 0.344 nan 8.360 nan 0.000 0.510 62 Y N -0.676 119.596 120.300 -0.048 0.000 2.772 62 Y HA 0.425 4.975 4.550 0.001 0.000 0.324 62 Y C 0.227 176.006 175.900 -0.200 0.000 1.169 62 Y CA -1.141 56.901 58.100 -0.096 0.000 1.198 62 Y CB 1.255 39.749 38.460 0.058 0.000 1.402 62 Y HN -0.263 nan 8.280 nan 0.000 0.577 63 D N -1.228 119.046 120.400 -0.210 0.000 2.736 63 D HA 0.412 5.052 4.640 0.000 0.000 0.223 63 D C -1.036 174.923 176.300 -0.567 0.000 1.231 63 D CA -0.310 53.454 54.000 -0.393 0.000 0.818 63 D CB 2.470 42.934 40.800 -0.561 0.000 1.587 63 D HN 0.751 nan 8.370 nan 0.000 0.463 64 G N 1.031 109.462 108.800 -0.614 0.000 2.441 64 G HA2 0.731 4.691 3.960 0.000 0.000 0.334 64 G HA3 0.731 4.691 3.960 0.000 0.000 0.334 64 G C -0.568 174.278 174.900 -0.090 0.000 1.161 64 G CA -0.423 44.140 45.100 -0.895 0.000 0.935 64 G HN 0.442 nan 8.290 nan 0.000 0.488 65 I N 0.467 121.031 120.570 -0.011 0.000 2.534 65 I HA 0.697 4.867 4.170 0.000 0.000 0.288 65 I C 0.283 176.395 176.117 -0.008 0.000 1.077 65 I CA -0.378 60.941 61.300 0.031 0.000 1.051 65 I CB 2.233 40.236 38.000 0.005 0.000 1.234 65 I HN 1.010 nan 8.210 nan 0.000 0.425 66 G N 4.193 112.942 108.800 -0.086 0.000 2.359 66 G HA2 0.390 4.350 3.960 0.000 0.000 0.314 66 G HA3 0.390 4.350 3.960 0.000 0.000 0.314 66 G C -1.590 173.173 174.900 -0.228 0.000 1.364 66 G CA -0.228 44.783 45.100 -0.149 0.000 0.978 66 G HN 0.928 nan 8.290 nan 0.000 0.615 67 V N -2.289 117.372 119.914 -0.422 0.000 3.182 67 V HA 1.016 5.136 4.120 0.000 0.000 0.308 67 V C 0.818 176.249 176.094 -1.105 0.000 1.240 67 V CA -0.221 61.681 62.300 -0.665 0.000 1.063 67 V CB 1.354 33.001 31.823 -0.294 0.000 1.076 67 V HN 2.376 nan 8.190 nan 0.000 0.446 68 G N 0.538 108.715 108.800 -1.039 0.000 2.441 68 G HA2 0.372 4.332 3.960 0.000 0.000 0.243 68 G HA3 0.372 4.332 3.960 0.000 0.000 0.243 68 G C 0.648 175.384 174.900 -0.273 0.000 1.281 68 G CA -0.051 44.618 45.100 -0.717 0.000 0.854 68 G HN 1.218 nan 8.290 nan 0.000 0.560 69 R N 0.593 120.987 120.500 -0.176 0.000 2.313 69 R HA 0.088 4.428 4.340 0.000 0.000 0.199 69 R C 0.087 176.543 176.300 0.260 0.000 0.958 69 R CA 0.631 56.746 56.100 0.025 0.000 1.047 69 R CB 0.285 30.531 30.300 -0.091 0.000 0.955 69 R HN 0.405 nan 8.270 nan 0.000 0.481 70 D N 1.745 122.206 120.400 0.101 0.000 2.338 70 D HA -0.061 4.579 4.640 0.000 0.000 0.224 70 D C 0.237 176.541 176.300 0.007 0.000 0.967 70 D CA 1.153 55.186 54.000 0.056 0.000 0.896 70 D CB 0.259 41.057 40.800 -0.004 0.000 1.028 70 D HN 0.491 nan 8.370 nan 0.000 0.493 71 D N -1.750 118.652 120.400 0.004 0.000 2.620 71 D HA 0.227 4.867 4.640 0.000 0.000 0.260 71 D C 1.200 177.488 176.300 -0.019 0.000 1.367 71 D CA -0.113 53.856 54.000 -0.052 0.000 0.805 71 D CB 0.063 40.827 40.800 -0.059 0.000 1.096 71 D HN 0.085 nan 8.370 nan 0.000 0.488 72 G N 0.487 109.362 108.800 0.125 0.000 2.212 72 G HA2 -0.409 3.551 3.960 0.000 0.000 0.267 72 G HA3 -0.409 3.551 3.960 0.000 0.000 0.267 72 G C 0.647 175.559 174.900 0.019 0.000 1.002 72 G CA 1.393 46.614 45.100 0.202 0.000 0.729 72 G HN 0.514 nan 8.290 nan 0.000 0.517 73 K N -2.267 118.104 120.400 -0.050 0.000 3.857 73 K HA 0.383 4.703 4.320 0.000 0.000 0.259 73 K C 2.033 178.580 176.600 -0.088 0.000 1.373 73 K CA 0.514 56.766 56.287 -0.060 0.000 1.484 73 K CB 0.023 32.501 32.500 -0.036 0.000 2.418 73 K HN 0.330 nan 8.250 nan 0.000 0.500 74 T N -1.511 113.020 114.554 -0.039 0.000 3.043 74 T HA 0.420 4.770 4.350 0.000 0.000 0.272 74 T C 0.169 174.906 174.700 0.062 0.000 0.990 74 T CA -0.449 61.696 62.100 0.076 0.000 0.897 74 T CB 0.566 69.411 68.868 -0.038 0.000 1.111 74 T HN 0.241 nan 8.240 nan 0.000 0.529 75 A N 0.806 123.612 122.820 -0.024 0.000 2.328 75 A HA 0.784 5.104 4.320 0.000 0.000 0.284 75 A C 1.066 178.635 177.584 -0.025 0.000 1.160 75 A CA 0.224 52.255 52.037 -0.011 0.000 0.818 75 A CB -0.543 18.441 19.000 -0.027 0.000 1.087 75 A HN 1.626 nan 8.150 nan 0.000 0.504 76 G N 1.739 110.542 108.800 0.005 0.000 2.710 76 G HA2 -0.057 3.903 3.960 0.000 0.000 0.668 76 G HA3 -0.057 3.903 3.960 0.000 0.000 0.668 76 G C -0.605 174.312 174.900 0.028 0.000 1.320 76 G CA -0.350 44.741 45.100 -0.016 0.000 0.860 76 G HN 0.963 nan 8.290 nan 0.000 0.538 77 E N -0.390 119.811 120.200 0.001 0.000 2.354 77 E HA 0.453 4.803 4.350 0.000 0.000 0.269 77 E C -0.395 176.249 176.600 0.072 0.000 1.036 77 E CA -0.085 56.360 56.400 0.075 0.000 0.876 77 E CB 0.907 30.625 29.700 0.030 0.000 1.009 77 E HN 0.432 nan 8.360 nan 0.000 0.416 78 Y N 0.025 120.284 120.300 -0.069 0.000 2.374 78 Y HA 0.425 4.976 4.550 0.000 0.000 0.322 78 Y C 0.566 176.431 175.900 -0.058 0.000 1.275 78 Y CA -0.897 57.142 58.100 -0.103 0.000 1.307 78 Y CB 1.359 39.736 38.460 -0.138 0.000 1.282 78 Y HN 0.550 nan 8.280 nan 0.000 0.509 79 A N 2.656 125.528 122.820 0.088 0.000 3.355 79 A HA 0.344 4.664 4.320 0.000 0.000 0.290 79 A C -2.870 174.771 177.584 0.094 0.000 0.973 79 A CA -1.348 50.723 52.037 0.057 0.000 0.933 79 A CB -0.454 18.531 19.000 -0.025 0.000 1.138 79 A HN 0.366 nan 8.150 nan 0.000 0.490 80 P HA 0.434 nan 4.420 nan 0.000 0.274 80 P C -0.615 176.868 177.300 0.306 0.000 1.246 80 P CA -0.196 63.066 63.100 0.270 0.000 0.795 80 P CB 1.294 33.300 31.700 0.511 0.000 1.006 81 L N 1.351 122.720 121.223 0.242 0.000 2.349 81 L HA 0.449 4.789 4.340 0.000 0.000 0.278 81 L C -0.393 176.635 176.870 0.263 0.000 0.996 81 L CA -0.695 54.332 54.840 0.312 0.000 0.825 81 L CB 0.945 43.184 42.059 0.300 0.000 1.243 81 L HN 0.249 nan 8.230 nan 0.000 0.412 82 F N 3.187 123.302 119.950 0.275 0.000 2.469 82 F HA 0.577 5.104 4.527 0.000 0.000 0.332 82 F C -0.137 175.884 175.800 0.369 0.000 1.103 82 F CA -0.583 57.569 58.000 0.254 0.000 0.979 82 F CB 1.472 40.520 39.000 0.080 0.000 1.137 82 F HN 0.276 nan 8.300 nan 0.000 0.463 83 Y N -0.199 120.335 120.300 0.389 0.000 2.615 83 Y HA 0.672 5.223 4.550 0.000 0.000 0.341 83 Y C -0.771 175.180 175.900 0.086 0.000 1.089 83 Y CA -1.941 56.280 58.100 0.201 0.000 1.049 83 Y CB 0.857 39.310 38.460 -0.010 0.000 1.296 83 Y HN 0.276 nan 8.280 nan 0.000 0.470 84 R N 2.523 123.027 120.500 0.008 0.000 2.343 84 R HA 0.124 4.464 4.340 0.000 0.000 0.326 84 R C 0.440 176.712 176.300 -0.045 0.000 1.055 84 R CA 0.023 55.937 56.100 -0.310 0.000 0.961 84 R CB 0.607 30.754 30.300 -0.255 0.000 0.978 84 R HN 0.923 nan 8.270 nan 0.000 0.443 85 K N 1.544 121.840 120.400 -0.173 0.000 2.074 85 K HA -0.201 4.120 4.320 0.000 0.000 0.209 85 K C 1.194 177.807 176.600 0.021 0.000 1.048 85 K CA 2.017 58.287 56.287 -0.029 0.000 0.926 85 K CB 0.092 32.546 32.500 -0.076 0.000 0.713 85 K HN 0.619 nan 8.250 nan 0.000 0.444 86 D N 0.654 121.011 120.400 -0.070 0.000 2.317 86 D HA -0.121 4.519 4.640 0.000 0.000 0.211 86 D C 1.475 177.687 176.300 -0.146 0.000 0.966 86 D CA 0.857 54.807 54.000 -0.083 0.000 0.876 86 D CB 0.088 40.832 40.800 -0.094 0.000 0.927 86 D HN 0.174 nan 8.370 nan 0.000 0.519 87 K N -0.823 119.421 120.400 -0.260 0.000 2.168 87 K HA 0.059 4.380 4.320 0.000 0.000 0.201 87 K C -0.050 176.115 176.600 -0.726 0.000 1.049 87 K CA 0.487 56.420 56.287 -0.589 0.000 0.974 87 K CB 0.467 32.388 32.500 -0.965 0.000 0.792 87 K HN 0.146 nan 8.250 nan 0.000 0.463 88 Y N 0.505 120.854 120.300 0.082 0.000 2.485 88 Y HA 0.338 4.888 4.550 0.001 0.000 0.345 88 Y C -0.331 175.661 175.900 0.153 0.000 0.998 88 Y CA -1.216 56.930 58.100 0.077 0.000 1.059 88 Y CB 1.559 39.940 38.460 -0.132 0.000 1.234 88 Y HN -0.131 nan 8.280 nan 0.000 0.461 89 E N 1.355 121.715 120.200 0.268 0.000 2.195 89 E HA 0.564 4.914 4.350 0.000 0.000 0.271 89 E C -1.607 175.062 176.600 0.114 0.000 0.923 89 E CA -0.789 55.721 56.400 0.182 0.000 0.790 89 E CB 1.765 31.534 29.700 0.116 0.000 1.155 89 E HN 0.515 nan 8.360 nan 0.000 0.402 90 V N 6.667 126.578 119.914 -0.006 0.000 2.368 90 V HA 0.079 4.199 4.120 0.000 0.000 0.266 90 V C 1.261 177.278 176.094 -0.129 0.000 1.045 90 V CA 0.016 62.185 62.300 -0.217 0.000 0.899 90 V CB 0.813 32.463 31.823 -0.288 0.000 1.006 90 V HN 0.803 nan 8.190 nan 0.000 0.470 91 L N 2.524 123.670 121.223 -0.128 0.000 2.131 91 L HA 0.189 4.529 4.340 0.000 0.000 0.206 91 L C 0.685 177.526 176.870 -0.048 0.000 1.087 91 L CA 1.144 55.952 54.840 -0.052 0.000 0.767 91 L CB 0.109 42.156 42.059 -0.019 0.000 0.917 91 L HN 0.679 nan 8.230 nan 0.000 0.441 92 D N -1.544 118.804 120.400 -0.088 0.000 2.648 92 D HA 0.407 5.048 4.640 0.000 0.000 0.244 92 D C -1.387 174.748 176.300 -0.275 0.000 1.244 92 D CA -0.137 53.821 54.000 -0.069 0.000 0.772 92 D CB 1.815 42.694 40.800 0.132 0.000 1.379 92 D HN -0.008 nan 8.370 nan 0.000 0.428 93 S N 1.507 116.865 115.700 -0.570 0.000 2.567 93 S HA 0.813 5.283 4.470 0.000 0.000 0.270 93 S C -1.036 172.845 174.600 -1.198 0.000 1.152 93 S CA -0.851 56.679 58.200 -1.115 0.000 0.835 93 S CB 1.943 64.754 63.200 -0.649 0.000 1.115 93 S HN 0.648 nan 8.310 nan 0.000 0.459 94 N N -0.759 116.998 118.700 -1.572 0.000 3.373 94 N HA 0.656 5.396 4.740 0.000 0.000 0.275 94 N C -2.119 172.986 175.510 -0.676 0.000 1.489 94 N CA 0.048 52.594 53.050 -0.840 0.000 0.872 94 N CB 1.809 40.063 38.487 -0.388 0.000 1.555 94 N HN 0.995 nan 8.380 nan 0.000 0.500 95 T N 0.468 114.872 114.554 -0.250 0.000 2.971 95 T HA 0.687 5.038 4.350 0.000 0.000 0.304 95 T C -1.663 172.969 174.700 -0.115 0.000 1.038 95 T CA -0.553 61.376 62.100 -0.284 0.000 1.007 95 T CB -0.088 68.515 68.868 -0.441 0.000 1.055 95 T HN 0.389 nan 8.240 nan 0.000 0.451 96 F N 1.666 121.555 119.950 -0.101 0.000 2.598 96 F HA 0.867 5.394 4.527 0.000 0.000 0.327 96 F C -0.876 174.818 175.800 -0.176 0.000 1.057 96 F CA -1.790 56.239 58.000 0.048 0.000 0.957 96 F CB 1.151 40.265 39.000 0.190 0.000 1.278 96 F HN 0.461 nan 8.300 nan 0.000 0.484 97 W N 3.261 124.699 121.300 0.231 0.000 2.338 97 W HA 0.406 5.066 4.660 0.000 0.000 0.307 97 W C -0.633 176.009 176.519 0.206 0.000 1.167 97 W CA -0.793 56.614 57.345 0.104 0.000 1.208 97 W CB 1.757 31.231 29.460 0.024 0.000 1.228 97 W HN 0.408 nan 8.180 nan 0.000 0.499 98 L N 4.892 126.241 121.223 0.210 0.000 2.451 98 L HA 0.256 4.596 4.340 0.000 0.000 0.272 98 L C 0.454 177.487 176.870 0.273 0.000 1.258 98 L CA 0.243 55.244 54.840 0.269 0.000 1.132 98 L CB -1.099 41.014 42.059 0.090 0.000 1.361 98 L HN 0.370 nan 8.230 nan 0.000 0.438 99 A N 1.632 124.563 122.820 0.185 0.000 2.493 99 A HA 0.486 4.806 4.320 0.000 0.000 0.300 99 A C 0.405 177.736 177.584 -0.421 0.000 1.152 99 A CA -0.583 51.207 52.037 -0.411 0.000 0.643 99 A CB 0.713 19.559 19.000 -0.255 0.000 1.316 99 A HN 0.403 nan 8.150 nan 0.000 0.469 100 E N 0.551 120.302 120.200 -0.748 0.000 2.209 100 E HA -0.104 4.246 4.350 0.000 0.000 0.196 100 E C 0.582 177.133 176.600 -0.081 0.000 0.993 100 E CA 1.645 57.870 56.400 -0.292 0.000 0.819 100 E CB 0.005 29.500 29.700 -0.342 0.000 0.745 100 E HN 0.478 nan 8.360 nan 0.000 0.477 101 N N -0.170 118.476 118.700 -0.089 0.000 2.664 101 N HA 0.101 4.841 4.740 0.000 0.000 0.257 101 N C -2.252 173.297 175.510 0.066 0.000 1.108 101 N CA -1.539 51.500 53.050 -0.017 0.000 0.822 101 N CB 1.047 39.502 38.487 -0.053 0.000 1.199 101 N HN -0.182 nan 8.380 nan 0.000 0.529 102 P HA -0.056 nan 4.420 nan 0.000 0.229 102 P C -0.138 177.387 177.300 0.375 0.000 1.150 102 P CA 0.936 64.229 63.100 0.322 0.000 0.765 102 P CB 0.445 32.285 31.700 0.232 0.000 0.783 103 D N -1.029 119.483 120.400 0.188 0.000 2.360 103 D HA -0.001 4.639 4.640 0.000 0.000 0.210 103 D C 0.631 176.925 176.300 -0.010 0.000 1.047 103 D CA 0.516 54.602 54.000 0.144 0.000 0.854 103 D CB -0.103 40.741 40.800 0.073 0.000 0.936 103 D HN 0.057 nan 8.370 nan 0.000 0.514 104 S N 1.391 117.041 115.700 -0.083 0.000 2.681 104 S HA 0.149 4.619 4.470 0.000 0.000 0.313 104 S C 0.198 174.422 174.600 -0.626 0.000 1.137 104 S CA -0.510 57.534 58.200 -0.260 0.000 1.045 104 S CB -0.074 63.007 63.200 -0.198 0.000 1.208 104 S HN 0.004 nan 8.310 nan 0.000 0.523 105 V N 6.922 126.303 119.914 -0.888 0.000 2.644 105 V HA 0.439 4.560 4.120 0.000 0.000 0.305 105 V C 1.037 176.398 176.094 -1.220 0.000 1.053 105 V CA 1.736 63.019 62.300 -1.694 0.000 1.186 105 V CB -0.775 30.450 31.823 -0.996 0.000 0.895 105 V HN 1.408 nan 8.190 nan 0.000 0.490 110 W N 0.482 121.767 121.300 -0.026 0.000 1.696 110 W HA -0.248 4.412 4.660 0.000 0.000 0.262 110 W C 1.068 177.566 176.519 -0.034 0.000 0.996 110 W CA 1.634 58.961 57.345 -0.030 0.000 0.977 110 W CB -1.228 28.210 29.460 -0.035 0.000 0.886 110 W HN 0.688 nan 8.180 nan 0.000 0.559 111 D N 1.075 121.634 120.400 0.265 0.000 2.354 111 D HA 0.225 4.866 4.640 0.000 0.000 0.216 111 D C 1.177 177.514 176.300 0.062 0.000 0.970 111 D CA 1.562 55.629 54.000 0.112 0.000 0.905 111 D CB -0.650 40.195 40.800 0.074 0.000 0.903 111 D HN 0.527 nan 8.370 nan 0.000 0.508 112 A N -0.062 122.812 122.820 0.091 0.000 2.632 112 A HA -0.018 4.302 4.320 0.000 0.000 0.229 112 A C 1.333 178.910 177.584 -0.011 0.000 1.047 112 A CA 0.290 52.348 52.037 0.034 0.000 0.754 112 A CB 0.462 19.491 19.000 0.049 0.000 0.969 112 A HN 0.098 nan 8.150 nan 0.000 0.509 113 V N 0.814 120.705 119.914 -0.040 0.000 3.572 113 V HA 0.080 4.200 4.120 0.000 0.000 0.260 113 V C 0.227 176.314 176.094 -0.011 0.000 1.324 113 V CA 0.763 63.038 62.300 -0.042 0.000 1.068 113 V CB 0.204 31.965 31.823 -0.102 0.000 0.837 113 V HN 0.917 nan 8.190 nan 0.000 0.450 114 C N -0.581 118.716 119.300 -0.005 0.000 2.698 114 C HA 0.609 5.069 4.460 0.000 0.000 0.309 114 C C 0.082 175.069 174.990 -0.006 0.000 1.186 114 C CA -1.030 57.987 59.018 -0.003 0.000 1.474 114 C CB 1.679 29.420 27.740 0.002 0.000 2.020 114 C HN 0.128 nan 8.230 nan 0.000 0.474 115 V N 4.688 124.607 119.914 0.007 0.000 2.694 115 V HA 0.322 4.442 4.120 0.000 0.000 0.306 115 V C -0.209 175.893 176.094 0.015 0.000 1.054 115 V CA 0.962 63.293 62.300 0.052 0.000 1.161 115 V CB 0.213 32.103 31.823 0.111 0.000 0.916 115 V HN 0.837 nan 8.190 nan 0.000 0.490 116 R N 6.631 127.140 120.500 0.015 0.000 2.807 116 R HA 0.709 5.049 4.340 0.000 0.000 0.276 116 R C -0.552 175.628 176.300 -0.200 0.000 0.979 116 R CA -0.512 55.541 56.100 -0.079 0.000 0.928 116 R CB 1.884 32.145 30.300 -0.066 0.000 1.191 116 R HN 0.906 nan 8.270 nan 0.000 0.471 117 I N -2.754 117.637 120.570 -0.299 0.000 3.191 117 I HA 0.902 5.072 4.170 0.000 0.000 0.313 117 I C -1.185 174.674 176.117 -0.431 0.000 1.193 117 I CA -1.325 59.645 61.300 -0.550 0.000 0.968 117 I CB 2.646 40.139 38.000 -0.845 0.000 1.262 117 I HN 0.540 nan 8.210 nan 0.000 0.456 118 A N 1.514 123.924 122.820 -0.683 0.000 2.398 118 A HA 0.788 5.108 4.320 0.000 0.000 0.301 118 A C -0.740 176.505 177.584 -0.565 0.000 1.041 118 A CA -0.479 51.224 52.037 -0.558 0.000 0.711 118 A CB 1.706 20.300 19.000 -0.676 0.000 1.240 118 A HN 0.708 nan 8.150 nan 0.000 0.420 119 T N 4.348 118.754 114.554 -0.247 0.000 2.797 119 T HA 0.684 5.034 4.350 0.000 0.000 0.279 119 T C -0.529 174.186 174.700 0.026 0.000 0.991 119 T CA -0.252 61.732 62.100 -0.193 0.000 0.979 119 T CB 0.480 69.248 68.868 -0.167 0.000 0.943 119 T HN 0.725 nan 8.240 nan 0.000 0.444 120 W N 1.092 122.374 121.300 -0.030 0.000 2.929 120 W HA 0.860 5.520 4.660 0.000 0.000 0.345 120 W C -1.632 174.848 176.519 -0.066 0.000 1.151 120 W CA -1.631 55.731 57.345 0.029 0.000 1.111 120 W CB 1.286 30.812 29.460 0.110 0.000 1.449 120 W HN 0.785 nan 8.180 nan 0.000 0.572 121 A N 1.947 124.909 122.820 0.235 0.000 2.532 121 A HA 0.430 4.750 4.320 0.000 0.000 0.296 121 A C -1.598 175.893 177.584 -0.156 0.000 1.058 121 A CA -0.914 50.989 52.037 -0.225 0.000 0.729 121 A CB 1.777 20.309 19.000 -0.779 0.000 1.285 121 A HN 0.612 nan 8.150 nan 0.000 0.396 122 K N 2.768 123.123 120.400 -0.075 0.000 2.263 122 K HA 0.547 4.867 4.320 0.000 0.000 0.282 122 K C -1.343 175.043 176.600 -0.358 0.000 1.089 122 K CA -0.143 56.095 56.287 -0.081 0.000 0.907 122 K CB 0.117 32.674 32.500 0.095 0.000 1.148 122 K HN 0.465 nan 8.250 nan 0.000 0.470 123 F N 2.554 122.260 119.950 -0.407 0.000 2.411 123 F HA 0.455 4.982 4.527 0.000 0.000 0.324 123 F C 0.428 175.922 175.800 -0.510 0.000 1.086 123 F CA -0.394 57.231 58.000 -0.625 0.000 1.028 123 F CB 1.161 39.440 39.000 -1.202 0.000 1.284 123 F HN 0.299 nan 8.300 nan 0.000 0.501 124 K N 1.418 121.829 120.400 0.019 0.000 2.553 124 K HA 0.105 4.425 4.320 0.000 0.000 0.250 124 K C -1.808 174.967 176.600 0.293 0.000 0.953 124 K CA -0.586 55.781 56.287 0.134 0.000 0.800 124 K CB 1.675 34.239 32.500 0.106 0.000 1.243 124 K HN 0.670 nan 8.250 nan 0.000 0.435 125 D N 4.909 125.552 120.400 0.405 0.000 2.344 125 D HA 0.003 4.643 4.640 0.000 0.000 0.253 125 D C 0.079 176.474 176.300 0.158 0.000 1.255 125 D CA 0.016 54.234 54.000 0.364 0.000 0.894 125 D CB 0.828 41.854 40.800 0.376 0.000 1.067 125 D HN 0.457 nan 8.370 nan 0.000 0.492 126 K N 2.830 123.273 120.400 0.071 0.000 3.322 126 K HA 0.264 4.584 4.320 0.000 0.000 0.291 126 K C 0.243 176.846 176.600 0.006 0.000 1.131 126 K CA -0.329 55.980 56.287 0.036 0.000 1.185 126 K CB 0.335 32.847 32.500 0.020 0.000 1.338 126 K HN 0.273 nan 8.250 nan 0.000 0.380 127 A N 0.395 123.231 122.820 0.025 0.000 1.792 127 A HA -0.043 4.277 4.320 0.000 0.000 0.189 127 A C 1.629 179.235 177.584 0.037 0.000 1.926 127 A CA 0.356 52.400 52.037 0.012 0.000 1.493 127 A CB 0.254 19.244 19.000 -0.018 0.000 1.554 127 A HN 0.458 nan 8.150 nan 0.000 0.340 128 T N -4.491 110.103 114.554 0.066 0.000 2.971 128 T HA 0.437 4.788 4.350 0.000 0.000 0.252 128 T C 1.583 176.338 174.700 0.093 0.000 1.022 128 T CA 1.320 63.465 62.100 0.076 0.000 0.980 128 T CB 0.591 69.512 68.868 0.089 0.000 1.044 128 T HN 1.995 nan 8.240 nan 0.000 0.501 129 G N 1.512 110.378 108.800 0.111 0.000 2.162 129 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 129 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 129 G C 0.024 175.015 174.900 0.151 0.000 0.976 129 G CA 0.294 45.463 45.100 0.114 0.000 0.655 129 G HN 0.831 nan 8.290 nan 0.000 0.533 130 K N 0.425 120.945 120.400 0.201 0.000 2.368 130 K HA 0.560 4.880 4.320 0.000 0.000 0.282 130 K C 0.179 176.999 176.600 0.367 0.000 1.035 130 K CA -0.370 56.072 56.287 0.259 0.000 0.973 130 K CB 0.123 32.782 32.500 0.264 0.000 0.957 130 K HN 0.140 nan 8.250 nan 0.000 0.474 131 I N 6.735 127.490 120.570 0.307 0.000 2.392 131 I HA 0.430 4.601 4.170 0.000 0.000 0.295 131 I C -0.430 175.939 176.117 0.419 0.000 0.985 131 I CA -0.121 61.339 61.300 0.266 0.000 1.221 131 I CB 0.621 38.712 38.000 0.150 0.000 1.366 131 I HN 0.629 nan 8.210 nan 0.000 0.467 135 V N 2.275 122.467 119.914 0.464 0.000 2.577 135 V HA 0.628 4.748 4.120 0.000 0.000 0.303 135 V C -0.455 175.842 176.094 0.339 0.000 1.042 135 V CA -0.650 61.880 62.300 0.383 0.000 0.872 135 V CB 2.021 34.046 31.823 0.337 0.000 0.998 135 V HN 0.925 nan 8.190 nan 0.000 0.423 136 N N 2.245 121.100 118.700 0.258 0.000 2.314 136 N HA 0.737 5.477 4.740 0.000 0.000 0.294 136 N C -0.777 174.781 175.510 0.080 0.000 1.029 136 N CA -0.066 53.102 53.050 0.196 0.000 0.845 136 N CB 2.238 40.849 38.487 0.207 0.000 1.321 136 N HN 0.783 nan 8.380 nan 0.000 0.481 137 T N 0.913 115.483 114.554 0.026 0.000 2.812 137 T HA 0.371 4.721 4.350 0.000 0.000 0.294 137 T C -2.154 172.518 174.700 -0.047 0.000 1.159 137 T CA -0.397 61.698 62.100 -0.009 0.000 1.008 137 T CB 0.649 69.569 68.868 0.087 0.000 1.289 137 T HN 0.539 nan 8.240 nan 0.000 0.514 138 H N 1.492 120.532 119.070 -0.051 0.000 3.172 138 H HA 0.525 5.081 4.556 0.000 0.000 0.322 138 H C -1.367 174.056 175.328 0.157 0.000 1.003 138 H CA -1.088 54.937 56.048 -0.038 0.000 1.466 138 H CB -0.077 29.653 29.762 -0.053 0.000 1.673 138 H HN 0.341 nan 8.280 nan 0.000 0.512 139 F N 1.448 121.454 119.950 0.095 0.000 2.403 139 F HA 0.153 4.680 4.527 0.000 0.000 0.320 139 F C 1.111 176.936 175.800 0.042 0.000 1.176 139 F CA -0.242 57.792 58.000 0.056 0.000 1.206 139 F CB 0.513 39.581 39.000 0.113 0.000 1.235 139 F HN 0.496 nan 8.300 nan 0.000 0.565 140 D N -0.185 120.314 120.400 0.165 0.000 2.304 140 D HA 0.076 4.716 4.640 0.000 0.000 0.250 140 D C 0.836 177.247 176.300 0.185 0.000 1.107 140 D CA 0.024 54.090 54.000 0.109 0.000 0.885 140 D CB 0.519 41.327 40.800 0.014 0.000 1.192 140 D HN 0.618 nan 8.370 nan 0.000 0.436 141 H N 0.952 120.063 119.070 0.067 0.000 2.482 141 H HA 0.111 4.667 4.556 0.000 0.000 0.286 141 H C 1.274 176.646 175.328 0.072 0.000 1.017 141 H CA 0.398 56.496 56.048 0.085 0.000 1.322 141 H CB 0.201 29.995 29.762 0.053 0.000 1.426 141 H HN 0.182 nan 8.280 nan 0.000 0.546 142 V N 0.647 120.287 119.914 -0.456 0.000 2.581 142 V HA 0.138 4.258 4.120 0.000 0.000 0.240 142 V C 1.756 177.788 176.094 -0.102 0.000 1.054 142 V CA 0.742 62.873 62.300 -0.282 0.000 1.076 142 V CB -0.284 31.314 31.823 -0.376 0.000 0.748 142 V HN 0.601 nan 8.190 nan 0.000 0.474 143 G N 0.525 109.278 108.800 -0.077 0.000 2.367 143 G HA2 0.105 4.065 3.960 0.000 0.000 0.282 143 G HA3 0.105 4.065 3.960 0.000 0.000 0.282 143 G C 0.630 175.539 174.900 0.015 0.000 1.140 143 G CA -0.085 45.012 45.100 -0.006 0.000 1.088 143 G HN 0.437 nan 8.290 nan 0.000 0.431 144 E N 1.558 121.766 120.200 0.014 0.000 2.016 144 E HA -0.140 4.210 4.350 0.000 0.000 0.190 144 E C 2.049 178.632 176.600 -0.029 0.000 0.985 144 E CA 1.060 57.468 56.400 0.013 0.000 0.802 144 E CB 0.124 29.831 29.700 0.012 0.000 0.762 144 E HN 0.607 nan 8.360 nan 0.000 0.448 145 E N 1.179 121.351 120.200 -0.046 0.000 2.085 145 E HA -0.164 4.186 4.350 0.000 0.000 0.194 145 E C 1.807 178.236 176.600 -0.286 0.000 0.994 145 E CA 1.416 57.728 56.400 -0.146 0.000 0.801 145 E CB -0.297 29.345 29.700 -0.096 0.000 0.743 145 E HN 0.236 nan 8.360 nan 0.000 0.453 146 A N 0.788 123.547 122.820 -0.102 0.000 1.908 146 A HA -0.232 4.088 4.320 0.000 0.000 0.218 146 A C 2.260 179.690 177.584 -0.258 0.000 1.181 146 A CA 1.816 53.821 52.037 -0.053 0.000 0.627 146 A CB -0.521 18.594 19.000 0.191 0.000 0.818 146 A HN 0.212 nan 8.150 nan 0.000 0.445 147 R N -1.159 119.246 120.500 -0.159 0.000 2.081 147 R HA -0.123 4.217 4.340 0.000 0.000 0.235 147 R C 2.565 178.809 176.300 -0.093 0.000 1.131 147 R CA 1.515 57.542 56.100 -0.121 0.000 0.960 147 R CB -0.327 30.080 30.300 0.178 0.000 0.856 147 R HN 0.613 nan 8.270 nan 0.000 0.436 148 R N 0.589 121.011 120.500 -0.130 0.000 2.096 148 R HA -0.150 4.190 4.340 0.000 0.000 0.235 148 R C 1.989 178.135 176.300 -0.256 0.000 1.127 148 R CA 1.372 57.389 56.100 -0.139 0.000 0.968 148 R CB 0.084 30.291 30.300 -0.156 0.000 0.861 148 R HN 0.165 nan 8.270 nan 0.000 0.440 149 Q N 0.055 119.544 119.800 -0.518 0.000 2.123 149 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 149 Q C 2.182 177.938 176.000 -0.405 0.000 0.966 149 Q CA 1.515 56.898 55.803 -0.700 0.000 0.845 149 Q CB -0.170 27.480 28.738 -1.814 0.000 0.907 149 Q HN 0.273 nan 8.270 nan 0.000 0.439 150 S N 1.150 116.624 115.700 -0.377 0.000 2.383 150 S HA -0.146 4.325 4.470 0.000 0.000 0.229 150 S C 1.956 176.578 174.600 0.037 0.000 1.030 150 S CA 1.099 59.156 58.200 -0.238 0.000 1.002 150 S CB -0.190 62.490 63.200 -0.867 0.000 0.829 150 S HN 0.512 nan 8.310 nan 0.000 0.467 151 A N 1.370 124.266 122.820 0.127 0.000 1.855 151 A HA 0.014 4.335 4.320 0.000 0.000 0.215 151 A C 2.115 179.729 177.584 0.050 0.000 1.191 151 A CA 1.161 53.338 52.037 0.232 0.000 0.613 151 A CB -0.753 18.349 19.000 0.171 0.000 0.829 151 A HN 0.441 nan 8.150 nan 0.000 0.442 152 L N -0.863 120.338 121.223 -0.036 0.000 2.083 152 L HA -0.168 4.172 4.340 0.000 0.000 0.209 152 L C 2.522 179.350 176.870 -0.071 0.000 1.083 152 L CA 1.094 55.889 54.840 -0.075 0.000 0.752 152 L CB -0.532 41.466 42.059 -0.103 0.000 0.899 152 L HN 0.492 nan 8.230 nan 0.000 0.433 153 L N 0.018 121.221 121.223 -0.033 0.000 2.046 153 L HA -0.191 4.149 4.340 0.000 0.000 0.208 153 L C 2.306 179.148 176.870 -0.047 0.000 1.077 153 L CA 1.752 56.577 54.840 -0.025 0.000 0.747 153 L CB -0.362 41.748 42.059 0.085 0.000 0.896 153 L HN 0.096 nan 8.230 nan 0.000 0.432 154 I N -0.712 119.909 120.570 0.085 0.000 2.179 154 I HA -0.332 3.838 4.170 0.000 0.000 0.242 154 I C 2.450 178.522 176.117 -0.075 0.000 1.088 154 I CA 1.577 62.954 61.300 0.129 0.000 1.357 154 I CB -0.305 37.849 38.000 0.257 0.000 1.051 154 I HN 0.252 nan 8.210 nan 0.000 0.409 155 I N 0.466 120.948 120.570 -0.148 0.000 2.163 155 I HA -0.317 3.853 4.170 0.000 0.000 0.243 155 I C 2.676 178.520 176.117 -0.456 0.000 1.085 155 I CA 1.507 62.580 61.300 -0.379 0.000 1.347 155 I CB -0.494 37.313 38.000 -0.322 0.000 1.044 155 I HN 0.212 nan 8.210 nan 0.000 0.408 156 R N 0.673 120.994 120.500 -0.300 0.000 2.152 156 R HA -0.129 4.212 4.340 0.000 0.000 0.232 156 R C 2.131 178.247 176.300 -0.307 0.000 1.117 156 R CA 0.865 56.798 56.100 -0.277 0.000 0.981 156 R CB -0.178 30.001 30.300 -0.201 0.000 0.870 156 R HN 0.342 nan 8.270 nan 0.000 0.451 157 K N 0.536 120.736 120.400 -0.333 0.000 2.186 157 K HA 0.024 4.344 4.320 0.000 0.000 0.202 157 K C 2.030 178.408 176.600 -0.370 0.000 1.052 157 K CA 0.753 56.802 56.287 -0.397 0.000 0.965 157 K CB -0.003 32.206 32.500 -0.486 0.000 0.746 157 K HN 0.226 nan 8.250 nan 0.000 0.457 158 I N 1.322 121.701 120.570 -0.319 0.000 2.286 158 I HA -0.230 3.941 4.170 0.000 0.000 0.245 158 I C 2.059 178.028 176.117 -0.248 0.000 1.104 158 I CA 1.225 62.370 61.300 -0.259 0.000 1.397 158 I CB -0.078 37.778 38.000 -0.239 0.000 1.072 158 I HN 0.105 nan 8.210 nan 0.000 0.417 159 K N 0.307 120.499 120.400 -0.346 0.000 2.217 159 K HA -0.183 4.137 4.320 0.000 0.000 0.202 159 K C 1.953 178.463 176.600 -0.150 0.000 1.051 159 K CA 0.966 57.133 56.287 -0.200 0.000 0.952 159 K CB -0.084 32.282 32.500 -0.224 0.000 0.736 159 K HN 0.369 nan 8.250 nan 0.000 0.453 160 E N 1.014 121.088 120.200 -0.209 0.000 2.046 160 E HA -0.162 4.188 4.350 0.000 0.000 0.190 160 E C 1.802 178.286 176.600 -0.193 0.000 0.982 160 E CA 0.932 57.218 56.400 -0.190 0.000 0.800 160 E CB 0.140 29.700 29.700 -0.232 0.000 0.756 160 E HN 0.080 nan 8.360 nan 0.000 0.449 161 I N 0.117 120.519 120.570 -0.279 0.000 2.235 161 I HA -0.139 4.031 4.170 0.000 0.000 0.241 161 I C 2.160 178.185 176.117 -0.152 0.000 1.085 161 I CA 0.761 61.884 61.300 -0.296 0.000 1.378 161 I CB 0.016 37.657 38.000 -0.598 0.000 1.076 161 I HN 0.047 nan 8.210 nan 0.000 0.415 162 V N -0.447 119.404 119.914 -0.106 0.000 3.528 162 V HA 0.427 4.548 4.120 0.000 0.000 0.294 162 V C 1.271 177.384 176.094 0.031 0.000 1.404 162 V CA 0.627 62.922 62.300 -0.008 0.000 1.065 162 V CB -0.454 31.396 31.823 0.047 0.000 0.904 162 V HN 0.644 nan 8.190 nan 0.000 0.435 163 G N 2.221 111.028 108.800 0.012 0.000 2.596 163 G HA2 -0.386 3.574 3.960 0.000 0.000 0.304 163 G HA3 -0.386 3.574 3.960 0.000 0.000 0.304 163 G C 0.543 175.532 174.900 0.149 0.000 1.189 163 G CA 0.662 45.797 45.100 0.058 0.000 0.986 163 G HN 0.770 nan 8.290 nan 0.000 0.548 164 E N 0.803 121.075 120.200 0.120 0.000 2.465 164 E HA 0.368 4.718 4.350 0.000 0.000 0.195 164 E C 1.034 177.686 176.600 0.087 0.000 1.028 164 E CA -0.359 56.108 56.400 0.112 0.000 0.899 164 E CB 0.234 29.968 29.700 0.056 0.000 1.032 164 E HN 0.549 nan 8.360 nan 0.000 0.468 165 R N 1.783 122.348 120.500 0.108 0.000 2.560 165 R HA 0.247 4.587 4.340 0.000 0.000 0.270 165 R C -2.368 174.019 176.300 0.145 0.000 1.074 165 R CA -2.045 54.125 56.100 0.116 0.000 1.140 165 R CB 0.005 30.381 30.300 0.127 0.000 1.073 165 R HN -0.013 nan 8.270 nan 0.000 0.527 166 P HA -0.081 nan 4.420 nan 0.000 0.261 166 P C -1.364 176.069 177.300 0.223 0.000 1.173 166 P CA 0.745 63.935 63.100 0.150 0.000 0.760 166 P CB 0.648 32.432 31.700 0.141 0.000 0.783 167 A N 2.807 125.723 122.820 0.161 0.000 2.520 167 A HA 0.662 4.982 4.320 0.000 0.000 0.298 167 A C -1.380 176.233 177.584 0.050 0.000 1.051 167 A CA -0.513 51.635 52.037 0.185 0.000 0.690 167 A CB 1.450 20.577 19.000 0.211 0.000 1.281 167 A HN 0.273 nan 8.150 nan 0.000 0.402 168 V N 1.780 121.687 119.914 -0.012 0.000 2.577 168 V HA 0.539 4.659 4.120 0.000 0.000 0.303 168 V C -0.614 175.482 176.094 0.004 0.000 1.042 168 V CA -0.602 61.545 62.300 -0.255 0.000 0.872 168 V CB 1.702 32.840 31.823 -1.142 0.000 0.998 168 V HN 0.733 nan 8.190 nan 0.000 0.423 169 V N 4.175 124.154 119.914 0.108 0.000 2.417 169 V HA 0.749 4.869 4.120 0.000 0.000 0.291 169 V C 0.321 176.610 176.094 0.324 0.000 1.024 169 V CA -0.209 62.259 62.300 0.281 0.000 0.861 169 V CB 1.988 34.030 31.823 0.365 0.000 0.985 169 V HN 1.073 nan 8.190 nan 0.000 0.436 170 T N 1.043 115.809 114.554 0.353 0.000 2.916 170 T HA 0.994 5.344 4.350 0.000 0.000 0.292 170 T C -0.100 174.761 174.700 0.268 0.000 1.064 170 T CA -0.250 62.058 62.100 0.348 0.000 1.011 170 T CB 2.216 71.302 68.868 0.364 0.000 1.152 170 T HN 1.567 nan 8.240 nan 0.000 0.510 171 G N 0.082 109.005 108.800 0.205 0.000 2.368 171 G HA2 0.337 4.297 3.960 0.000 0.000 0.302 171 G HA3 0.337 4.297 3.960 0.000 0.000 0.302 171 G C -2.181 172.613 174.900 -0.177 0.000 1.329 171 G CA -0.751 44.275 45.100 -0.123 0.000 0.935 171 G HN 0.886 nan 8.290 nan 0.000 0.590 172 D N -0.305 119.859 120.400 -0.392 0.000 2.329 172 D HA 0.575 5.216 4.640 0.000 0.000 0.232 172 D C 0.166 176.333 176.300 -0.222 0.000 1.088 172 D CA -0.565 53.304 54.000 -0.219 0.000 0.835 172 D CB 1.002 41.509 40.800 -0.488 0.000 1.078 172 D HN 0.127 nan 8.370 nan 0.000 0.495 173 F N 1.970 122.009 119.950 0.149 0.000 2.695 173 F HA 0.175 4.702 4.527 0.000 0.000 0.303 173 F C 1.344 177.305 175.800 0.269 0.000 1.091 173 F CA -0.537 57.526 58.000 0.105 0.000 1.300 173 F CB -0.154 38.841 39.000 -0.008 0.000 1.071 173 F HN 0.345 nan 8.300 nan 0.000 0.578 174 N N 0.940 119.873 118.700 0.388 0.000 2.725 174 N HA -0.160 4.580 4.740 0.000 0.000 0.249 174 N C -0.723 174.960 175.510 0.289 0.000 1.103 174 N CA 1.185 54.411 53.050 0.294 0.000 0.707 174 N CB -1.482 37.190 38.487 0.308 0.000 1.043 174 N HN 0.300 nan 8.380 nan 0.000 0.553 175 V N -5.150 114.975 119.914 0.352 0.000 3.232 175 V HA 0.794 4.915 4.120 0.000 0.000 0.303 175 V C 0.599 176.902 176.094 0.349 0.000 1.311 175 V CA -0.354 62.119 62.300 0.288 0.000 1.061 175 V CB 1.908 33.888 31.823 0.261 0.000 1.085 175 V HN 0.182 nan 8.190 nan 0.000 0.447 176 T N -1.706 112.987 114.554 0.231 0.000 2.888 176 T HA 0.379 4.729 4.350 0.000 0.000 0.283 176 T C 0.707 175.440 174.700 0.055 0.000 1.013 176 T CA 0.375 62.620 62.100 0.240 0.000 0.938 176 T CB 1.020 69.955 68.868 0.111 0.000 1.298 176 T HN 1.000 nan 8.240 nan 0.000 0.580 177 D N -0.282 120.020 120.400 -0.162 0.000 2.348 177 D HA 0.008 4.648 4.640 0.000 0.000 0.216 177 D C 1.760 177.734 176.300 -0.543 0.000 0.970 177 D CA 0.771 54.189 54.000 -0.970 0.000 0.889 177 D CB -0.522 39.766 40.800 -0.854 0.000 0.912 177 D HN 0.625 nan 8.370 nan 0.000 0.524 178 A N 0.692 123.399 122.820 -0.189 0.000 2.251 178 A HA 0.140 4.460 4.320 0.000 0.000 0.209 178 A C 1.420 178.997 177.584 -0.010 0.000 1.187 178 A CA 0.160 52.153 52.037 -0.072 0.000 0.823 178 A CB -0.304 18.683 19.000 -0.023 0.000 0.846 178 A HN 0.352 nan 8.150 nan 0.000 0.486 179 S N 0.017 115.723 115.700 0.010 0.000 2.634 179 S HA 0.138 4.609 4.470 0.000 0.000 0.261 179 S C 0.899 175.547 174.600 0.080 0.000 1.271 179 S CA 0.152 58.390 58.200 0.065 0.000 0.985 179 S CB 0.702 63.966 63.200 0.107 0.000 0.968 179 S HN 0.513 nan 8.310 nan 0.000 0.568 180 D N 0.350 120.794 120.400 0.073 0.000 2.216 180 D HA -0.038 4.602 4.640 0.000 0.000 0.208 180 D C 1.937 178.272 176.300 0.057 0.000 0.960 180 D CA 0.964 54.998 54.000 0.056 0.000 0.861 180 D CB -0.564 40.256 40.800 0.032 0.000 0.985 180 D HN 0.596 nan 8.370 nan 0.000 0.493 181 A N 0.489 123.361 122.820 0.087 0.000 1.940 181 A HA -0.214 4.106 4.320 0.000 0.000 0.219 181 A C 2.200 179.786 177.584 0.002 0.000 1.176 181 A CA 1.453 53.549 52.037 0.097 0.000 0.631 181 A CB -1.411 17.736 19.000 0.245 0.000 0.814 181 A HN 0.458 nan 8.150 nan 0.000 0.446 182 Y N 0.279 120.492 120.300 -0.146 0.000 2.274 182 Y HA -0.160 4.391 4.550 0.000 0.000 0.290 182 Y C 2.313 178.078 175.900 -0.225 0.000 1.145 182 Y CA 2.072 59.998 58.100 -0.289 0.000 1.203 182 Y CB -0.044 38.247 38.460 -0.281 0.000 0.984 182 Y HN 0.449 nan 8.280 nan 0.000 0.533 183 E N -0.552 119.690 120.200 0.071 0.000 2.152 183 E HA -0.166 4.185 4.350 0.000 0.000 0.192 183 E C 2.084 178.623 176.600 -0.101 0.000 0.983 183 E CA 1.522 57.929 56.400 0.012 0.000 0.818 183 E CB -0.091 29.648 29.700 0.065 0.000 0.758 183 E HN 0.643 nan 8.360 nan 0.000 0.467 184 T N -0.513 113.979 114.554 -0.104 0.000 2.867 184 T HA -0.102 4.248 4.350 0.000 0.000 0.268 184 T C 2.027 176.623 174.700 -0.175 0.000 1.057 184 T CA 1.307 63.341 62.100 -0.110 0.000 1.136 184 T CB -0.520 68.303 68.868 -0.075 0.000 0.874 184 T HN 0.324 nan 8.240 nan 0.000 0.466 185 I N -1.138 119.246 120.570 -0.310 0.000 3.603 185 I HA 0.210 4.380 4.170 0.000 0.000 0.297 185 I C 1.974 177.810 176.117 -0.467 0.000 1.269 185 I CA 0.324 61.376 61.300 -0.414 0.000 1.361 185 I CB -0.590 37.005 38.000 -0.677 0.000 1.063 185 I HN 0.084 nan 8.210 nan 0.000 0.448 186 T N 0.820 115.094 114.554 -0.467 0.000 3.044 186 T HA 0.001 4.351 4.350 0.000 0.000 0.255 186 T C 1.499 176.092 174.700 -0.178 0.000 1.073 186 T CA 1.604 63.481 62.100 -0.371 0.000 1.125 186 T CB 0.001 68.588 68.868 -0.468 0.000 0.908 186 T HN 0.572 nan 8.240 nan 0.000 0.480 187 T N 0.179 114.651 114.554 -0.137 0.000 3.308 187 T HA 0.291 4.641 4.350 0.000 0.000 0.270 187 T C -0.054 174.611 174.700 -0.059 0.000 0.992 187 T CA -0.734 61.322 62.100 -0.074 0.000 0.931 187 T CB -0.226 68.616 68.868 -0.044 0.000 1.142 187 T HN 0.068 nan 8.240 nan 0.000 0.525 188 N N 1.235 119.898 118.700 -0.061 0.000 2.492 188 N HA 0.153 4.893 4.740 0.000 0.000 0.289 188 N C 0.916 176.428 175.510 0.004 0.000 1.133 188 N CA -0.246 52.789 53.050 -0.024 0.000 0.961 188 N CB 2.005 40.484 38.487 -0.013 0.000 1.186 188 N HN 0.430 nan 8.380 nan 0.000 0.493 189 E N 1.746 121.958 120.200 0.020 0.000 2.171 189 E HA -0.210 4.140 4.350 0.000 0.000 0.197 189 E C -0.168 176.463 176.600 0.052 0.000 0.997 189 E CA 1.014 57.429 56.400 0.025 0.000 0.810 189 E CB 0.003 29.722 29.700 0.031 0.000 0.738 189 E HN 0.446 nan 8.360 nan 0.000 0.467 190 F N 1.523 121.436 119.950 -0.060 0.000 2.368 190 F HA 0.215 4.742 4.527 0.000 0.000 0.362 190 F C -0.137 175.620 175.800 -0.073 0.000 1.137 190 F CA -0.903 57.062 58.000 -0.059 0.000 1.161 190 F CB 0.485 39.449 39.000 -0.060 0.000 1.265 190 F HN -0.309 nan 8.300 nan 0.000 0.530 194 D N 1.538 122.035 120.400 0.162 0.000 2.365 194 D HA 0.311 4.951 4.640 0.000 0.000 0.237 194 D C 0.978 177.315 176.300 0.061 0.000 1.190 194 D CA -0.000 54.062 54.000 0.104 0.000 0.867 194 D CB 1.414 42.357 40.800 0.238 0.000 1.050 194 D HN 0.540 nan 8.370 nan 0.000 0.491 195 A N 4.337 127.153 122.820 -0.007 0.000 1.986 195 A HA -0.266 4.054 4.320 0.000 0.000 0.220 195 A C 1.803 179.437 177.584 0.083 0.000 1.171 195 A CA 1.207 53.256 52.037 0.020 0.000 0.640 195 A CB -0.818 18.175 19.000 -0.012 0.000 0.811 195 A HN 0.748 nan 8.150 nan 0.000 0.451 196 Y N 0.020 120.312 120.300 -0.014 0.000 2.263 196 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 196 Y C 2.002 177.922 175.900 0.032 0.000 1.130 196 Y CA 1.996 60.101 58.100 0.008 0.000 1.179 196 Y CB -0.070 38.395 38.460 0.008 0.000 0.998 196 Y HN 0.233 nan 8.280 nan 0.000 0.532 197 K N -1.048 119.385 120.400 0.054 0.000 2.361 197 K HA 0.025 4.345 4.320 0.000 0.000 0.196 197 K C 1.558 178.141 176.600 -0.028 0.000 1.039 197 K CA 1.250 57.533 56.287 -0.005 0.000 1.001 197 K CB 0.076 32.643 32.500 0.111 0.000 0.795 197 K HN 0.415 nan 8.250 nan 0.000 0.495 198 T N -2.853 111.692 114.554 -0.014 0.000 3.054 198 T HA 0.387 4.737 4.350 0.000 0.000 0.255 198 T C 0.679 175.359 174.700 -0.034 0.000 1.035 198 T CA -0.409 61.681 62.100 -0.018 0.000 0.941 198 T CB 0.290 69.158 68.868 -0.001 0.000 1.026 198 T HN 0.005 nan 8.240 nan 0.000 0.533 199 A N 1.085 123.874 122.820 -0.052 0.000 2.511 199 A HA 0.723 5.043 4.320 0.000 0.000 0.242 199 A C 1.782 179.333 177.584 -0.054 0.000 1.069 199 A CA 0.106 52.115 52.037 -0.047 0.000 0.763 199 A CB -0.088 18.881 19.000 -0.051 0.000 1.001 199 A HN 0.577 nan 8.150 nan 0.000 0.498 200 A N 2.155 124.955 122.820 -0.033 0.000 2.066 200 A HA 0.132 4.452 4.320 0.000 0.000 0.218 200 A C 1.290 178.854 177.584 -0.034 0.000 1.157 200 A CA 1.515 53.534 52.037 -0.030 0.000 0.670 200 A CB -0.072 18.917 19.000 -0.018 0.000 0.804 200 A HN 0.839 nan 8.150 nan 0.000 0.453 201 R N -1.055 119.425 120.500 -0.033 0.000 2.564 201 R HA 0.550 4.890 4.340 0.000 0.000 0.284 201 R C -2.321 173.958 176.300 -0.035 0.000 1.031 201 R CA -0.324 55.758 56.100 -0.029 0.000 0.904 201 R CB 1.973 32.267 30.300 -0.010 0.000 1.199 201 R HN -0.010 nan 8.270 nan 0.000 0.443 202 V N 3.398 123.284 119.914 -0.047 0.000 2.531 202 V HA 0.533 4.654 4.120 0.000 0.000 0.301 202 V C -0.411 175.690 176.094 0.011 0.000 1.034 202 V CA -0.538 61.737 62.300 -0.042 0.000 0.865 202 V CB 1.977 33.693 31.823 -0.179 0.000 0.995 202 V HN 0.985 nan 8.190 nan 0.000 0.424 203 T N 0.827 115.414 114.554 0.055 0.000 2.906 203 T HA 0.948 5.298 4.350 0.000 0.000 0.295 203 T C 0.084 174.824 174.700 0.068 0.000 1.075 203 T CA 0.052 62.184 62.100 0.053 0.000 1.005 203 T CB 1.960 70.853 68.868 0.042 0.000 1.136 203 T HN 1.999 nan 8.240 nan 0.000 0.498 204 G N 0.355 109.182 108.800 0.046 0.000 2.472 204 G HA2 0.180 4.140 3.960 0.000 0.000 0.205 204 G HA3 0.180 4.140 3.960 0.000 0.000 0.205 204 G C -0.270 174.635 174.900 0.008 0.000 1.270 204 G CA -0.077 45.033 45.100 0.017 0.000 0.974 204 G HN 2.030 nan 8.290 nan 0.000 0.542 205 V N -1.968 117.898 119.914 -0.080 0.000 3.170 205 V HA 0.728 4.849 4.120 0.000 0.000 0.309 205 V C 1.010 177.042 176.094 -0.104 0.000 1.071 205 V CA 0.769 62.990 62.300 -0.130 0.000 1.063 205 V CB 1.699 33.237 31.823 -0.475 0.000 1.123 205 V HN 1.251 nan 8.190 nan 0.000 0.464 206 D N -1.081 119.325 120.400 0.010 0.000 2.402 206 D HA 0.182 4.822 4.640 0.000 0.000 0.216 206 D C -0.045 176.262 176.300 0.011 0.000 1.128 206 D CA -0.097 53.936 54.000 0.055 0.000 0.833 206 D CB -0.343 40.579 40.800 0.203 0.000 0.971 206 D HN 0.761 nan 8.370 nan 0.000 0.503 207 Y N -3.616 116.638 120.300 -0.077 0.000 2.570 207 Y HA 0.694 5.245 4.550 0.000 0.000 0.345 207 Y C 0.746 176.598 175.900 -0.081 0.000 1.014 207 Y CA -1.370 56.684 58.100 -0.078 0.000 1.063 207 Y CB 1.810 40.258 38.460 -0.020 0.000 1.272 207 Y HN -0.225 nan 8.280 nan 0.000 0.477 208 T N 0.853 115.419 114.554 0.020 0.000 3.043 208 T HA 0.289 4.639 4.350 0.000 0.000 0.272 208 T C -1.405 173.329 174.700 0.057 0.000 0.990 208 T CA 0.049 62.137 62.100 -0.019 0.000 0.897 208 T CB -0.286 68.542 68.868 -0.067 0.000 1.111 208 T HN 0.503 nan 8.240 nan 0.000 0.529 209 F N 2.586 122.469 119.950 -0.110 0.000 2.539 209 F HA 0.500 5.027 4.527 0.000 0.000 0.318 209 F C 0.107 175.791 175.800 -0.194 0.000 1.135 209 F CA -1.209 56.543 58.000 -0.413 0.000 0.915 209 F CB 1.463 40.203 39.000 -0.434 0.000 1.176 209 F HN 0.267 nan 8.300 nan 0.000 0.440 210 H N 1.307 119.892 119.070 -0.808 0.000 3.540 210 H HA 0.273 4.829 4.556 0.000 0.000 0.259 210 H C 0.070 174.956 175.328 -0.738 0.000 1.197 210 H CA -0.025 55.690 56.048 -0.554 0.000 1.136 210 H CB -0.267 29.398 29.762 -0.162 0.000 1.605 210 H HN 0.443 nan 8.280 nan 0.000 0.657 211 D N 0.646 120.198 120.400 -1.415 0.000 2.697 211 D HA -0.266 4.374 4.640 0.000 0.000 0.238 211 D C -0.977 175.232 176.300 -0.152 0.000 1.152 211 D CA 0.935 54.441 54.000 -0.823 0.000 0.666 211 D CB -1.922 38.612 40.800 -0.443 0.000 1.037 211 D HN 0.479 nan 8.370 nan 0.000 0.423 212 F N -2.073 117.901 119.950 0.040 0.000 3.030 212 F HA -0.206 4.321 4.527 0.000 0.000 0.309 212 F C 1.515 177.350 175.800 0.059 0.000 0.941 212 F CA 1.326 59.404 58.000 0.131 0.000 1.082 212 F CB -1.985 37.035 39.000 0.034 0.000 1.113 212 F HN 0.908 nan 8.300 nan 0.000 0.716 213 A N -0.904 122.033 122.820 0.196 0.000 2.826 213 A HA -0.344 3.976 4.320 0.000 0.000 0.274 213 A C 1.688 179.276 177.584 0.006 0.000 1.443 213 A CA 1.838 53.856 52.037 -0.032 0.000 0.833 213 A CB -1.488 17.456 19.000 -0.093 0.000 1.023 213 A HN 0.692 nan 8.150 nan 0.000 0.600 214 R N -1.109 119.407 120.500 0.027 0.000 2.290 214 R HA 0.360 4.700 4.340 0.000 0.000 0.197 214 R C 0.355 176.640 176.300 -0.026 0.000 0.913 214 R CA 0.589 56.694 56.100 0.008 0.000 1.040 214 R CB 0.304 30.627 30.300 0.037 0.000 0.992 214 R HN 0.694 nan 8.270 nan 0.000 0.500 215 I N 3.394 123.928 120.570 -0.060 0.000 2.359 215 I HA 0.238 4.408 4.170 0.000 0.000 0.294 215 I C -2.031 174.021 176.117 -0.108 0.000 0.987 215 I CA -2.582 58.669 61.300 -0.080 0.000 1.225 215 I CB 1.579 39.513 38.000 -0.110 0.000 1.366 215 I HN -0.191 nan 8.210 nan 0.000 0.466 216 P HA 0.010 nan 4.420 nan 0.000 0.265 216 P C 0.497 177.667 177.300 -0.216 0.000 1.193 216 P CA -0.047 62.981 63.100 -0.120 0.000 0.765 216 P CB 1.155 32.807 31.700 -0.081 0.000 0.823 217 A N 4.812 127.473 122.820 -0.265 0.000 1.896 217 A HA -0.265 4.055 4.320 0.000 0.000 0.220 217 A C 1.987 179.327 177.584 -0.407 0.000 1.206 217 A CA 2.187 53.928 52.037 -0.493 0.000 0.647 217 A CB -1.240 17.606 19.000 -0.256 0.000 0.828 217 A HN 0.716 nan 8.150 nan 0.000 0.455 218 E N -0.257 119.825 120.200 -0.196 0.000 2.209 218 E HA -0.225 4.126 4.350 0.000 0.000 0.196 218 E C 0.194 176.726 176.600 -0.113 0.000 0.993 218 E CA 1.540 57.868 56.400 -0.119 0.000 0.819 218 E CB -0.537 29.125 29.700 -0.064 0.000 0.745 218 E HN 0.616 nan 8.360 nan 0.000 0.477 219 D N 0.299 120.618 120.400 -0.135 0.000 2.363 219 D HA 0.115 4.755 4.640 0.000 0.000 0.214 219 D C -0.078 176.164 176.300 -0.097 0.000 1.093 219 D CA -0.098 53.850 54.000 -0.087 0.000 0.837 219 D CB -0.001 40.765 40.800 -0.057 0.000 0.948 219 D HN 0.115 nan 8.370 nan 0.000 0.507 220 C N 1.630 120.804 119.300 -0.210 0.000 2.539 220 C HA 0.339 4.799 4.460 0.000 0.000 0.392 220 C C 0.874 175.861 174.990 -0.006 0.000 1.269 220 C CA -0.598 58.317 59.018 -0.172 0.000 2.250 220 C CB 0.789 28.202 27.740 -0.545 0.000 2.584 220 C HN 0.210 nan 8.230 nan 0.000 0.589 221 E N 0.508 120.768 120.200 0.100 0.000 2.281 221 E HA 0.397 4.747 4.350 0.000 0.000 0.262 221 E C -0.971 175.695 176.600 0.111 0.000 0.933 221 E CA -0.859 55.605 56.400 0.106 0.000 0.809 221 E CB 1.531 31.288 29.700 0.095 0.000 1.242 221 E HN 0.513 nan 8.360 nan 0.000 0.418 222 K N 2.509 122.925 120.400 0.027 0.000 2.281 222 K HA 0.269 4.589 4.320 0.000 0.000 0.272 222 K C 0.245 176.740 176.600 -0.176 0.000 1.048 222 K CA -0.147 56.056 56.287 -0.139 0.000 0.898 222 K CB 0.258 32.595 32.500 -0.272 0.000 1.128 222 K HN 0.644 nan 8.250 nan 0.000 0.460 223 I N -0.303 120.183 120.570 -0.139 0.000 4.240 223 I HA 0.328 4.499 4.170 0.000 0.000 0.331 223 I C -0.679 175.467 176.117 0.049 0.000 1.381 223 I CA -0.560 60.779 61.300 0.066 0.000 1.136 223 I CB 0.591 38.681 38.000 0.150 0.000 1.137 223 I HN 0.285 nan 8.210 nan 0.000 0.411 224 D N 1.819 122.027 120.400 -0.321 0.000 2.278 224 D HA 0.535 5.176 4.640 0.000 0.000 0.245 224 D C -1.130 174.860 176.300 -0.516 0.000 1.052 224 D CA 0.008 53.931 54.000 -0.128 0.000 0.834 224 D CB 2.395 43.169 40.800 -0.043 0.000 1.194 224 D HN 0.017 nan 8.370 nan 0.000 0.481 225 F N 0.540 120.564 119.950 0.124 0.000 2.629 225 F HA 0.522 5.049 4.527 0.000 0.000 0.316 225 F C 0.034 175.704 175.800 -0.217 0.000 1.081 225 F CA -1.014 56.848 58.000 -0.229 0.000 0.954 225 F CB 1.956 40.502 39.000 -0.756 0.000 1.337 225 F HN 0.032 nan 8.300 nan 0.000 0.474 226 I N 2.300 122.741 120.570 -0.215 0.000 2.411 226 I HA 0.340 4.511 4.170 0.000 0.000 0.284 226 I C -1.412 174.484 176.117 -0.368 0.000 1.012 226 I CA -0.393 60.810 61.300 -0.161 0.000 1.119 226 I CB 1.207 39.170 38.000 -0.061 0.000 1.261 226 I HN 0.330 nan 8.210 nan 0.000 0.448 227 F N 6.161 126.120 119.950 0.015 0.000 2.450 227 F HA 0.662 5.189 4.527 0.000 0.000 0.332 227 F C 0.177 175.929 175.800 -0.080 0.000 1.093 227 F CA -0.855 57.116 58.000 -0.048 0.000 1.003 227 F CB 1.999 40.951 39.000 -0.080 0.000 1.151 227 F HN 0.128 nan 8.300 nan 0.000 0.474 228 V N -1.164 118.813 119.914 0.106 0.000 3.007 228 V HA 0.736 4.857 4.120 0.000 0.000 0.311 228 V C -0.235 175.864 176.094 0.009 0.000 1.120 228 V CA -1.078 61.222 62.300 0.000 0.000 0.980 228 V CB 1.209 32.984 31.823 -0.081 0.000 1.033 228 V HN 0.812 nan 8.190 nan 0.000 0.429 229 T N 1.115 115.664 114.554 -0.008 0.000 2.900 229 T HA 0.316 4.667 4.350 0.000 0.000 0.307 229 T C -1.105 173.544 174.700 -0.085 0.000 1.065 229 T CA -0.517 61.542 62.100 -0.067 0.000 1.105 229 T CB 0.708 69.544 68.868 -0.053 0.000 0.979 229 T HN 0.766 nan 8.240 nan 0.000 0.544 230 P HA -0.263 nan 4.420 nan 0.000 0.219 230 P C 1.359 178.618 177.300 -0.067 0.000 1.144 230 P CA 1.438 64.481 63.100 -0.096 0.000 0.806 230 P CB 0.066 31.692 31.700 -0.124 0.000 0.771 231 Q N -0.173 119.590 119.800 -0.063 0.000 2.137 231 Q HA 0.011 4.351 4.340 0.000 0.000 0.198 231 Q C 1.409 177.390 176.000 -0.031 0.000 0.960 231 Q CA 0.387 56.167 55.803 -0.039 0.000 0.847 231 Q CB -1.142 27.581 28.738 -0.025 0.000 0.915 231 Q HN 0.163 nan 8.270 nan 0.000 0.448 232 V N 1.897 121.788 119.914 -0.038 0.000 2.740 232 V HA 0.192 4.312 4.120 0.000 0.000 0.303 232 V C -0.328 175.744 176.094 -0.036 0.000 1.054 232 V CA -0.608 61.667 62.300 -0.043 0.000 1.106 232 V CB 0.897 32.677 31.823 -0.071 0.000 0.957 232 V HN 0.303 nan 8.190 nan 0.000 0.486 233 L N 7.149 128.355 121.223 -0.028 0.000 2.264 233 L HA 0.540 4.880 4.340 0.000 0.000 0.289 233 L C -0.238 176.622 176.870 -0.016 0.000 1.044 233 L CA 0.143 54.971 54.840 -0.019 0.000 0.807 233 L CB 1.455 43.507 42.059 -0.012 0.000 1.192 233 L HN 0.577 nan 8.230 nan 0.000 0.425 234 V N 6.913 126.818 119.914 -0.014 0.000 2.304 234 V HA 0.223 4.343 4.120 0.000 0.000 0.262 234 V C 1.196 177.290 176.094 -0.001 0.000 1.061 234 V CA -0.361 61.936 62.300 -0.006 0.000 0.872 234 V CB 0.149 31.968 31.823 -0.008 0.000 1.077 234 V HN 0.842 nan 8.190 nan 0.000 0.480 235 K N 2.485 122.890 120.400 0.008 0.000 2.026 235 K HA -0.030 4.290 4.320 0.000 0.000 0.208 235 K C 0.775 177.380 176.600 0.009 0.000 1.048 235 K CA 1.490 57.782 56.287 0.008 0.000 0.929 235 K CB 0.074 32.583 32.500 0.015 0.000 0.713 235 K HN 0.780 nan 8.250 nan 0.000 0.439 236 S N -1.598 114.115 115.700 0.021 0.000 2.587 236 S HA 0.493 4.963 4.470 0.000 0.000 0.269 236 S C -1.176 173.454 174.600 0.050 0.000 1.154 236 S CA -1.316 56.898 58.200 0.024 0.000 0.824 236 S CB 1.740 64.955 63.200 0.026 0.000 1.118 236 S HN 0.114 nan 8.310 nan 0.000 0.462 237 C N 0.852 120.188 119.300 0.059 0.000 2.698 237 C HA 0.896 5.356 4.460 0.000 0.000 0.309 237 C C -0.729 174.338 174.990 0.127 0.000 1.186 237 C CA -0.267 58.821 59.018 0.116 0.000 1.474 237 C CB 1.470 29.324 27.740 0.189 0.000 2.020 237 C HN 1.023 nan 8.230 nan 0.000 0.474 238 E N 1.988 122.262 120.200 0.123 0.000 2.308 238 E HA 0.633 4.983 4.350 0.000 0.000 0.275 238 E C -1.788 174.843 176.600 0.052 0.000 0.890 238 E CA -0.416 56.042 56.400 0.097 0.000 0.754 238 E CB 1.421 31.171 29.700 0.082 0.000 1.207 238 E HN 0.695 nan 8.360 nan 0.000 0.426 239 I N 5.667 126.244 120.570 0.012 0.000 2.521 239 I HA 0.285 4.455 4.170 0.000 0.000 0.277 239 I C -2.294 173.764 176.117 -0.098 0.000 1.054 239 I CA -2.132 59.115 61.300 -0.087 0.000 1.117 239 I CB 1.708 39.596 38.000 -0.186 0.000 1.217 239 I HN 0.255 nan 8.210 nan 0.000 0.469 240 P HA 0.078 nan 4.420 nan 0.000 0.268 240 P C -0.127 177.100 177.300 -0.121 0.000 1.204 240 P CA -0.076 62.996 63.100 -0.047 0.000 0.768 240 P CB 1.097 32.816 31.700 0.033 0.000 0.842 241 A N 3.982 126.744 122.820 -0.098 0.000 2.462 241 A HA 0.179 4.499 4.320 0.000 0.000 0.243 241 A C 0.953 178.469 177.584 -0.113 0.000 1.076 241 A CA -0.386 51.576 52.037 -0.124 0.000 0.773 241 A CB -0.114 18.852 19.000 -0.057 0.000 1.010 241 A HN 0.639 nan 8.150 nan 0.000 0.493 242 E N 1.375 121.479 120.200 -0.159 0.000 2.392 242 E HA 0.297 4.647 4.350 0.000 0.000 0.259 242 E C -0.974 175.540 176.600 -0.144 0.000 1.108 242 E CA -0.364 55.916 56.400 -0.200 0.000 0.916 242 E CB 0.535 29.899 29.700 -0.560 0.000 0.989 242 E HN 0.211 nan 8.360 nan 0.000 0.432 243 V N 3.733 123.588 119.914 -0.098 0.000 2.350 243 V HA 0.142 4.262 4.120 0.000 0.000 0.285 243 V C -1.760 174.304 176.094 -0.050 0.000 1.014 243 V CA -1.673 60.593 62.300 -0.057 0.000 0.831 243 V CB 1.395 33.204 31.823 -0.025 0.000 1.000 243 V HN 0.566 nan 8.190 nan 0.000 0.433 244 P HA -0.170 nan 4.420 nan 0.000 0.217 244 P C 1.007 178.293 177.300 -0.025 0.000 1.148 244 P CA 1.328 64.405 63.100 -0.038 0.000 0.834 244 P CB 0.525 32.201 31.700 -0.040 0.000 0.783 245 E N -0.471 119.714 120.200 -0.026 0.000 2.024 245 E HA 0.078 4.428 4.350 0.000 0.000 0.190 245 E C 1.335 177.923 176.600 -0.020 0.000 0.974 245 E CA 0.961 57.344 56.400 -0.028 0.000 0.810 245 E CB -0.828 28.856 29.700 -0.026 0.000 0.775 245 E HN 0.020 nan 8.360 nan 0.000 0.453 246 A N 1.341 124.155 122.820 -0.010 0.000 3.215 246 A HA 0.264 4.584 4.320 0.000 0.000 0.269 246 A C -0.491 177.104 177.584 0.018 0.000 1.517 246 A CA -0.409 51.629 52.037 0.002 0.000 1.221 246 A CB -0.611 18.392 19.000 0.005 0.000 1.160 246 A HN 0.079 nan 8.150 nan 0.000 0.620 247 L N 0.673 121.922 121.223 0.042 0.000 2.455 247 L HA 0.149 4.489 4.340 0.000 0.000 0.272 247 L C 1.054 178.005 176.870 0.136 0.000 1.174 247 L CA 0.163 55.064 54.840 0.102 0.000 0.869 247 L CB 0.672 42.847 42.059 0.193 0.000 1.130 247 L HN 0.524 nan 8.230 nan 0.000 0.474 248 L N 2.307 123.610 121.223 0.133 0.000 2.202 248 L HA 0.246 4.586 4.340 0.000 0.000 0.205 248 L C 0.841 177.896 176.870 0.308 0.000 1.083 248 L CA 0.951 55.886 54.840 0.159 0.000 0.790 248 L CB -0.255 41.819 42.059 0.026 0.000 0.942 248 L HN 0.781 nan 8.230 nan 0.000 0.452 249 S N -2.074 113.820 115.700 0.323 0.000 2.656 249 S HA 0.171 4.642 4.470 0.000 0.000 0.265 249 S C -0.655 173.879 174.600 -0.110 0.000 1.132 249 S CA -0.013 58.312 58.200 0.208 0.000 0.819 249 S CB 0.329 63.623 63.200 0.157 0.000 1.119 249 S HN 0.221 nan 8.310 nan 0.000 0.476 250 D N 0.002 119.990 120.400 -0.686 0.000 2.347 250 D HA 0.163 4.803 4.640 0.000 0.000 0.215 250 D C 0.479 176.215 176.300 -0.939 0.000 0.976 250 D CA 1.008 54.349 54.000 -1.099 0.000 0.884 250 D CB -0.431 39.646 40.800 -1.206 0.000 0.915 250 D HN 0.520 nan 8.370 nan 0.000 0.526 251 H N -0.851 117.989 119.070 -0.384 0.000 2.651 251 H HA 0.541 5.098 4.556 0.000 0.000 0.353 251 H C -0.372 174.999 175.328 0.072 0.000 1.178 251 H CA -0.834 55.115 56.048 -0.165 0.000 1.224 251 H CB 0.985 30.744 29.762 -0.004 0.000 1.702 251 H HN -0.175 nan 8.280 nan 0.000 0.550 252 N N 2.417 121.226 118.700 0.182 0.000 2.400 252 N HA 0.229 4.969 4.740 0.000 0.000 0.288 252 N C -2.682 172.841 175.510 0.021 0.000 1.024 252 N CA -1.860 51.227 53.050 0.061 0.000 0.894 252 N CB 1.628 40.074 38.487 -0.068 0.000 1.173 252 N HN 0.375 nan 8.380 nan 0.000 0.487 253 P HA 0.072 nan 4.420 nan 0.000 0.274 253 P C -0.987 176.236 177.300 -0.128 0.000 1.231 253 P CA -0.258 62.690 63.100 -0.254 0.000 0.790 253 P CB 1.236 32.420 31.700 -0.861 0.000 0.951 254 Q N 2.054 121.836 119.800 -0.029 0.000 2.357 254 Q HA 0.387 4.728 4.340 0.000 0.000 0.266 254 Q C -0.847 175.188 176.000 0.057 0.000 1.021 254 Q CA -0.645 55.144 55.803 -0.023 0.000 0.784 254 Q CB 0.707 29.408 28.738 -0.062 0.000 1.243 254 Q HN 0.451 nan 8.270 nan 0.000 0.465 255 L N 1.777 123.040 121.223 0.067 0.000 2.399 255 L HA 0.848 5.188 4.340 0.000 0.000 0.265 255 L C -0.234 176.711 176.870 0.126 0.000 1.089 255 L CA -0.834 54.072 54.840 0.111 0.000 0.802 255 L CB 1.459 43.573 42.059 0.090 0.000 1.180 255 L HN 0.664 nan 8.230 nan 0.000 0.454 256 A N 1.001 123.916 122.820 0.157 0.000 2.456 256 A HA 0.399 4.719 4.320 0.000 0.000 0.288 256 A C -1.350 176.320 177.584 0.144 0.000 1.042 256 A CA -0.689 51.431 52.037 0.137 0.000 0.738 256 A CB 1.027 20.100 19.000 0.122 0.000 1.266 256 A HN 0.647 nan 8.150 nan 0.000 0.407 257 D N 2.882 123.342 120.400 0.100 0.000 2.339 257 D HA 0.476 5.116 4.640 0.000 0.000 0.241 257 D C -0.146 176.196 176.300 0.070 0.000 1.183 257 D CA 0.516 54.569 54.000 0.089 0.000 0.859 257 D CB 1.026 41.864 40.800 0.063 0.000 1.067 257 D HN 0.486 nan 8.370 nan 0.000 0.484 258 L N 1.397 122.671 121.223 0.084 0.000 2.304 258 L HA 0.547 4.887 4.340 0.000 0.000 0.268 258 L C 0.320 177.205 176.870 0.025 0.000 1.010 258 L CA -0.829 54.037 54.840 0.042 0.000 0.813 258 L CB 1.750 43.828 42.059 0.033 0.000 1.315 258 L HN 0.201 nan 8.230 nan 0.000 0.445 259 E N 1.221 121.419 120.200 -0.003 0.000 2.281 259 E HA 0.376 4.726 4.350 0.000 0.000 0.266 259 E C -1.805 174.779 176.600 -0.026 0.000 0.893 259 E CA -0.743 55.652 56.400 -0.008 0.000 0.798 259 E CB 1.697 31.398 29.700 0.001 0.000 1.245 259 E HN 0.264 nan 8.360 nan 0.000 0.410 260 L N 3.573 124.772 121.223 -0.040 0.000 2.326 260 L HA 0.389 4.729 4.340 0.000 0.000 0.278 260 L C 0.306 177.175 176.870 -0.001 0.000 1.092 260 L CA 0.315 55.132 54.840 -0.037 0.000 0.810 260 L CB 1.034 43.048 42.059 -0.076 0.000 1.153 260 L HN 0.612 nan 8.230 nan 0.000 0.439 261 E N 0.000 120.204 120.200 0.006 0.000 2.725 261 E HA 0.000 4.350 4.350 0.000 0.000 0.291 261 E CA 0.000 56.409 56.400 0.015 0.000 0.976 261 E CB 0.000 29.703 29.700 0.005 0.000 0.812 261 E HN 0.000 nan 8.360 nan 0.000 0.440