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 3ody_1_X DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XXXSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPX XXXXXXXXXX DATA SEQUENCE XXXNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPQ DQSFESRDLL IDEWKSLTYD EVISFVPPPL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.621 176.600 0.035 0.000 1.382 4 E CA 0.000 56.413 56.400 0.022 0.000 0.976 4 E CB 0.000 29.718 29.700 0.031 0.000 0.812 5 R N 2.957 123.493 120.500 0.059 0.000 2.370 5 R HA 0.238 4.543 4.340 -0.057 0.000 0.309 5 R C -2.105 174.231 176.300 0.061 0.000 1.059 5 R CA -1.083 55.079 56.100 0.104 0.000 0.981 5 R CB 0.427 30.810 30.300 0.138 0.000 0.972 5 R HN 0.282 nan 8.270 nan 0.000 0.437 6 P HA 0.184 nan 4.420 nan 0.000 0.276 6 P C -0.743 176.498 177.300 -0.099 0.000 1.252 6 P CA -0.424 62.573 63.100 -0.172 0.000 0.802 6 P CB 0.536 31.977 31.700 -0.432 0.000 1.035 7 T N 1.422 115.921 114.554 -0.091 0.000 2.851 7 T HA 0.293 4.609 4.350 -0.057 0.000 0.298 7 T C 0.046 174.719 174.700 -0.046 0.000 0.977 7 T CA 0.359 62.475 62.100 0.026 0.000 1.126 7 T CB -0.342 68.539 68.868 0.022 0.000 0.916 7 T HN 0.122 nan 8.240 nan 0.000 0.529 8 F N 2.328 122.302 119.950 0.039 0.000 2.440 8 F HA 0.610 5.103 4.527 -0.058 0.000 0.328 8 F C 0.097 176.000 175.800 0.172 0.000 1.070 8 F CA -1.051 56.983 58.000 0.057 0.000 1.011 8 F CB 1.074 40.071 39.000 -0.005 0.000 1.226 8 F HN 0.611 nan 8.300 nan 0.000 0.491 9 Y N -0.888 119.511 120.300 0.165 0.000 2.638 9 Y HA 0.853 5.369 4.550 -0.057 0.000 0.339 9 Y C -1.253 174.738 175.900 0.152 0.000 1.084 9 Y CA -2.021 56.155 58.100 0.127 0.000 1.068 9 Y CB 1.312 39.815 38.460 0.071 0.000 1.294 9 Y HN 0.533 nan 8.280 nan 0.000 0.480 10 R N 1.301 121.835 120.500 0.057 0.000 2.854 10 R HA 0.653 4.958 4.340 -0.057 0.000 0.271 10 R C -1.578 174.750 176.300 0.047 0.000 0.994 10 R CA -1.171 54.933 56.100 0.007 0.000 0.945 10 R CB 2.541 32.890 30.300 0.082 0.000 1.194 10 R HN 0.881 nan 8.270 nan 0.000 0.476 11 Q N 0.990 120.828 119.800 0.063 0.000 2.545 11 Q HA 0.150 4.455 4.340 -0.057 0.000 0.273 11 Q C -1.917 174.152 176.000 0.115 0.000 0.975 11 Q CA -0.616 55.236 55.803 0.082 0.000 0.876 11 Q CB 2.495 31.249 28.738 0.028 0.000 1.472 11 Q HN 0.561 nan 8.270 nan 0.000 0.389 12 E N 3.273 123.526 120.200 0.089 0.000 2.109 12 E HA 0.577 4.892 4.350 -0.057 0.000 0.278 12 E C -1.724 174.906 176.600 0.050 0.000 0.954 12 E CA -0.215 56.239 56.400 0.091 0.000 0.779 12 E CB 0.859 30.600 29.700 0.068 0.000 1.093 12 E HN 0.510 nan 8.360 nan 0.000 0.401 13 L N 4.662 125.924 121.223 0.066 0.000 2.505 13 L HA 0.299 4.605 4.340 -0.057 0.000 0.266 13 L C -0.906 175.991 176.870 0.044 0.000 0.954 13 L CA -1.192 53.628 54.840 -0.033 0.000 0.852 13 L CB 1.744 43.636 42.059 -0.279 0.000 1.282 13 L HN 0.888 nan 8.230 nan 0.000 0.403 14 N N 2.963 121.674 118.700 0.019 0.000 2.678 14 N HA -0.296 4.410 4.740 -0.057 0.000 0.268 14 N C 0.429 175.986 175.510 0.079 0.000 1.010 14 N CA 1.277 54.355 53.050 0.047 0.000 0.784 14 N CB -1.172 37.340 38.487 0.043 0.000 0.905 14 N HN 0.828 nan 8.380 nan 0.000 0.552 15 K N -4.526 115.913 120.400 0.066 0.000 3.185 15 K HA -0.331 3.955 4.320 -0.057 0.000 0.298 15 K C -0.832 175.826 176.600 0.096 0.000 1.178 15 K CA 1.804 58.131 56.287 0.066 0.000 0.882 15 K CB -3.037 29.488 32.500 0.042 0.000 1.218 15 K HN 0.871 nan 8.250 nan 0.000 0.454 16 T N -0.538 114.116 114.554 0.166 0.000 2.792 16 T HA 0.575 4.891 4.350 -0.057 0.000 0.280 16 T C -0.085 174.821 174.700 0.342 0.000 0.990 16 T CA -1.040 61.196 62.100 0.228 0.000 0.960 16 T CB 1.780 70.823 68.868 0.292 0.000 0.939 16 T HN 0.328 nan 8.240 nan 0.000 0.439 17 I N 3.314 124.014 120.570 0.217 0.000 2.421 17 I HA 0.441 4.577 4.170 -0.057 0.000 0.291 17 I C -1.204 175.086 176.117 0.290 0.000 1.089 17 I CA -0.776 60.661 61.300 0.228 0.000 1.354 17 I CB -0.186 37.889 38.000 0.124 0.000 1.413 17 I HN 0.624 nan 8.210 nan 0.000 0.513 18 W N 6.762 128.107 121.300 0.075 0.000 2.390 18 W HA 0.478 5.102 4.660 -0.060 0.000 0.312 18 W C 0.020 176.553 176.519 0.024 0.000 1.123 18 W CA -0.548 56.878 57.345 0.135 0.000 1.202 18 W CB 0.743 30.270 29.460 0.112 0.000 1.251 18 W HN 0.461 nan 8.180 nan 0.000 0.511 19 E N 3.201 123.517 120.200 0.194 0.000 2.145 19 E HA 0.506 4.822 4.350 -0.057 0.000 0.262 19 E C -1.136 175.484 176.600 0.033 0.000 0.883 19 E CA -0.510 55.929 56.400 0.065 0.000 0.748 19 E CB 1.038 30.789 29.700 0.084 0.000 1.140 19 E HN 0.348 nan 8.360 nan 0.000 0.417 20 V N 1.191 121.088 119.914 -0.028 0.000 3.078 20 V HA 0.682 4.768 4.120 -0.057 0.000 0.311 20 V C -2.772 173.143 176.094 -0.297 0.000 1.138 20 V CA -2.877 59.337 62.300 -0.143 0.000 1.007 20 V CB 1.458 33.253 31.823 -0.048 0.000 1.045 20 V HN 0.521 nan 8.190 nan 0.000 0.432 21 P HA 0.112 nan 4.420 nan 0.000 0.266 21 P C 0.572 177.721 177.300 -0.252 0.000 1.193 21 P CA 0.296 62.875 63.100 -0.868 0.000 0.770 21 P CB 0.321 31.507 31.700 -0.857 0.000 0.836 22 E N 3.528 123.620 120.200 -0.180 0.000 2.418 22 E HA -0.199 4.117 4.350 -0.057 0.000 0.197 22 E C 1.388 177.897 176.600 -0.153 0.000 1.026 22 E CA 0.420 56.785 56.400 -0.059 0.000 0.862 22 E CB -0.403 29.226 29.700 -0.119 0.000 0.799 22 E HN 0.422 nan 8.360 nan 0.000 0.518 23 R N 0.511 120.823 120.500 -0.313 0.000 2.120 23 R HA -0.110 4.195 4.340 -0.057 0.000 0.234 23 R C 0.026 176.130 176.300 -0.327 0.000 1.123 23 R CA 0.743 56.611 56.100 -0.386 0.000 0.975 23 R CB -0.727 29.211 30.300 -0.604 0.000 0.866 23 R HN 0.130 nan 8.270 nan 0.000 0.446 24 Y N 2.398 122.715 120.300 0.027 0.000 2.486 24 Y HA 0.246 4.762 4.550 -0.056 0.000 0.348 24 Y C 0.367 176.389 175.900 0.204 0.000 1.000 24 Y CA -0.466 57.695 58.100 0.101 0.000 1.253 24 Y CB 0.549 39.062 38.460 0.089 0.000 1.140 24 Y HN 0.017 nan 8.280 nan 0.000 0.526 25 Q N 1.230 121.219 119.800 0.314 0.000 2.359 25 Q HA 0.336 4.641 4.340 -0.057 0.000 0.275 25 Q C -0.006 176.130 176.000 0.228 0.000 1.082 25 Q CA -1.056 54.890 55.803 0.238 0.000 0.849 25 Q CB 1.578 30.394 28.738 0.130 0.000 1.377 25 Q HN 0.778 nan 8.270 nan 0.000 0.452 26 N N -0.112 118.682 118.700 0.157 0.000 2.758 26 N HA -0.170 4.536 4.740 -0.057 0.000 0.248 26 N C -0.602 174.960 175.510 0.087 0.000 1.076 26 N CA -0.174 52.938 53.050 0.104 0.000 0.696 26 N CB -0.575 37.962 38.487 0.082 0.000 0.979 26 N HN 0.319 nan 8.380 nan 0.000 0.550 27 L N 0.993 122.267 121.223 0.085 0.000 2.513 27 L HA 0.090 4.396 4.340 -0.057 0.000 0.272 27 L C 0.379 177.189 176.870 -0.100 0.000 1.187 27 L CA 1.394 56.221 54.840 -0.022 0.000 0.895 27 L CB 0.690 42.700 42.059 -0.082 0.000 1.147 27 L HN 0.160 nan 8.230 nan 0.000 0.483 28 S N 4.792 120.414 115.700 -0.130 0.000 2.750 28 S HA 0.400 4.836 4.470 -0.057 0.000 0.276 28 S C -2.432 172.078 174.600 -0.151 0.000 1.165 28 S CA -0.948 57.180 58.200 -0.120 0.000 1.047 28 S CB 2.201 65.371 63.200 -0.051 0.000 1.056 28 S HN 0.372 nan 8.310 nan 0.000 0.481 29 P HA 0.270 nan 4.420 nan 0.000 0.272 29 P C 0.282 177.534 177.300 -0.080 0.000 1.223 29 P CA -0.437 62.562 63.100 -0.168 0.000 0.784 29 P CB 0.759 32.357 31.700 -0.171 0.000 0.923 30 V N -0.102 119.782 119.914 -0.049 0.000 3.137 30 V HA 0.581 4.667 4.120 -0.057 0.000 0.236 30 V C 0.833 176.919 176.094 -0.013 0.000 1.260 30 V CA 0.674 62.958 62.300 -0.026 0.000 1.244 30 V CB -0.440 31.371 31.823 -0.019 0.000 1.016 30 V HN 0.856 nan 8.190 nan 0.000 0.477 38 V N 2.085 122.197 119.914 0.330 0.000 2.482 38 V HA 0.546 4.632 4.120 -0.057 0.000 0.295 38 V C -0.649 175.483 176.094 0.064 0.000 1.026 38 V CA -0.687 61.760 62.300 0.245 0.000 0.856 38 V CB 1.076 32.954 31.823 0.091 0.000 1.001 38 V HN 0.514 nan 8.190 nan 0.000 0.424 39 C N 4.198 123.484 119.300 -0.024 0.000 2.417 39 C HA 0.838 5.263 4.460 -0.057 0.000 0.324 39 C C 0.820 175.767 174.990 -0.072 0.000 1.240 39 C CA -0.712 58.174 59.018 -0.220 0.000 1.632 39 C CB 1.236 28.619 27.740 -0.595 0.000 2.241 39 C HN 0.982 nan 8.230 nan 0.000 0.499 40 A N 2.653 125.439 122.820 -0.056 0.000 2.366 40 A HA 0.753 5.039 4.320 -0.057 0.000 0.272 40 A C 0.126 177.726 177.584 0.026 0.000 1.135 40 A CA 0.130 52.166 52.037 -0.001 0.000 0.804 40 A CB 0.310 19.317 19.000 0.012 0.000 1.064 40 A HN 1.324 nan 8.150 nan 0.000 0.499 41 A N 1.537 124.403 122.820 0.076 0.000 2.486 41 A HA 0.815 5.100 4.320 -0.057 0.000 0.289 41 A C -1.192 176.528 177.584 0.226 0.000 1.176 41 A CA -0.494 51.636 52.037 0.154 0.000 0.757 41 A CB 0.956 20.065 19.000 0.182 0.000 1.337 41 A HN 1.285 nan 8.150 nan 0.000 0.423 42 F N 0.912 120.941 119.950 0.133 0.000 2.449 42 F HA 0.471 4.963 4.527 -0.058 0.000 0.342 42 F C -0.486 175.403 175.800 0.149 0.000 1.127 42 F CA -0.535 57.534 58.000 0.116 0.000 0.975 42 F CB 1.494 40.533 39.000 0.065 0.000 1.146 42 F HN 0.504 nan 8.300 nan 0.000 0.444 43 D N 4.272 124.446 120.400 -0.376 0.000 2.468 43 D HA 0.071 4.676 4.640 -0.057 0.000 0.218 43 D C 1.402 177.517 176.300 -0.307 0.000 1.155 43 D CA 0.191 54.077 54.000 -0.190 0.000 0.924 43 D CB 1.041 41.808 40.800 -0.055 0.000 1.029 43 D HN 0.736 nan 8.370 nan 0.000 0.515 44 T N 1.360 115.909 114.554 -0.009 0.000 2.759 44 T HA -0.217 4.098 4.350 -0.057 0.000 0.269 44 T C 1.666 176.367 174.700 0.002 0.000 1.042 44 T CA 0.865 63.053 62.100 0.147 0.000 1.140 44 T CB -0.006 68.946 68.868 0.141 0.000 0.864 44 T HN 0.221 nan 8.240 nan 0.000 0.455 45 K N 1.378 121.722 120.400 -0.093 0.000 1.987 45 K HA -0.124 4.162 4.320 -0.057 0.000 0.216 45 K C 2.675 179.227 176.600 -0.079 0.000 1.051 45 K CA 2.201 58.430 56.287 -0.096 0.000 0.942 45 K CB -1.205 31.211 32.500 -0.140 0.000 0.722 45 K HN 0.732 nan 8.250 nan 0.000 0.444 46 T N -2.364 112.122 114.554 -0.113 0.000 3.107 46 T HA 0.202 4.518 4.350 -0.057 0.000 0.249 46 T C 1.241 175.866 174.700 -0.125 0.000 1.096 46 T CA 0.543 62.582 62.100 -0.103 0.000 1.012 46 T CB 0.110 68.920 68.868 -0.096 0.000 0.977 46 T HN 0.420 nan 8.240 nan 0.000 0.527 47 G N 1.398 110.100 108.800 -0.163 0.000 2.269 47 G HA2 -0.250 3.676 3.960 -0.057 0.000 0.277 47 G HA3 -0.250 3.676 3.960 -0.057 0.000 0.277 47 G C -0.075 174.610 174.900 -0.359 0.000 1.008 47 G CA 0.546 45.544 45.100 -0.170 0.000 0.774 47 G HN 0.645 nan 8.290 nan 0.000 0.511 48 L N -0.729 120.220 121.223 -0.456 0.000 2.322 48 L HA 0.560 4.866 4.340 -0.057 0.000 0.279 48 L C 0.964 177.599 176.870 -0.392 0.000 1.036 48 L CA -1.195 53.468 54.840 -0.294 0.000 0.807 48 L CB 1.215 43.192 42.059 -0.137 0.000 1.226 48 L HN 0.098 nan 8.230 nan 0.000 0.433 49 R N 1.804 122.218 120.500 -0.143 0.000 2.389 49 R HA 0.394 4.700 4.340 -0.057 0.000 0.295 49 R C -0.761 175.560 176.300 0.036 0.000 1.075 49 R CA -0.173 55.917 56.100 -0.016 0.000 1.005 49 R CB 0.895 31.250 30.300 0.091 0.000 0.987 49 R HN 0.433 nan 8.270 nan 0.000 0.452 50 V N -0.664 119.279 119.914 0.048 0.000 3.001 50 V HA 0.928 5.013 4.120 -0.057 0.000 0.314 50 V C -0.480 175.638 176.094 0.039 0.000 1.099 50 V CA -1.330 61.007 62.300 0.062 0.000 0.989 50 V CB 2.112 33.968 31.823 0.056 0.000 1.040 50 V HN 0.768 nan 8.190 nan 0.000 0.434 51 A N 2.105 124.940 122.820 0.024 0.000 2.317 51 A HA 0.874 5.160 4.320 -0.057 0.000 0.327 51 A C -0.618 176.973 177.584 0.011 0.000 1.178 51 A CA -0.682 51.364 52.037 0.015 0.000 0.817 51 A CB 1.491 20.493 19.000 0.004 0.000 1.189 51 A HN 1.387 nan 8.150 nan 0.000 0.489 52 V N 2.642 122.590 119.914 0.057 0.000 2.444 52 V HA 0.427 4.513 4.120 -0.057 0.000 0.294 52 V C -0.000 176.251 176.094 0.262 0.000 1.022 52 V CA -0.632 61.746 62.300 0.130 0.000 0.850 52 V CB 1.403 33.374 31.823 0.245 0.000 0.992 52 V HN 0.924 nan 8.190 nan 0.000 0.426 53 K N 4.335 124.806 120.400 0.118 0.000 2.235 53 K HA 0.506 4.792 4.320 -0.057 0.000 0.266 53 K C -0.450 176.051 176.600 -0.165 0.000 0.980 53 K CA -0.711 55.613 56.287 0.062 0.000 0.849 53 K CB 1.364 33.837 32.500 -0.045 0.000 1.098 53 K HN 0.667 nan 8.250 nan 0.000 0.445 54 K N 6.214 126.360 120.400 -0.424 0.000 2.234 54 K HA 0.233 4.519 4.320 -0.057 0.000 0.277 54 K C -0.554 175.662 176.600 -0.640 0.000 1.038 54 K CA -0.573 55.134 56.287 -0.965 0.000 0.888 54 K CB 0.637 32.117 32.500 -1.701 0.000 1.091 54 K HN 0.601 nan 8.250 nan 0.000 0.467 55 L N 3.369 124.227 121.223 -0.607 0.000 2.453 55 L HA -0.012 4.293 4.340 -0.057 0.000 0.272 55 L C 1.724 178.347 176.870 -0.411 0.000 1.182 55 L CA -0.128 54.453 54.840 -0.431 0.000 0.858 55 L CB 1.252 43.068 42.059 -0.405 0.000 1.120 55 L HN 0.863 nan 8.230 nan 0.000 0.474 56 S N 2.560 118.079 115.700 -0.302 0.000 2.348 56 S HA -0.064 4.371 4.470 -0.057 0.000 0.221 56 S C 1.160 175.596 174.600 -0.273 0.000 1.033 56 S CA 1.188 59.237 58.200 -0.251 0.000 1.010 56 S CB 0.125 63.218 63.200 -0.178 0.000 0.891 56 S HN 0.673 nan 8.310 nan 0.000 0.442 57 R N 0.922 121.243 120.500 -0.298 0.000 2.714 57 R HA 0.225 4.531 4.340 -0.057 0.000 0.214 57 R C -3.100 172.974 176.300 -0.376 0.000 1.474 57 R CA -1.222 54.688 56.100 -0.315 0.000 1.435 57 R CB 1.406 31.545 30.300 -0.269 0.000 1.517 57 R HN 0.378 nan 8.270 nan 0.000 0.748 58 P HA 0.046 nan 4.420 nan 0.000 0.269 58 P C -0.120 176.710 177.300 -0.784 0.000 1.215 58 P CA 0.110 62.688 63.100 -0.870 0.000 0.780 58 P CB 0.211 31.009 31.700 -1.503 0.000 0.898 59 F N -1.961 117.971 119.950 -0.030 0.000 2.973 59 F HA -0.260 4.234 4.527 -0.055 0.000 0.299 59 F C 2.013 177.787 175.800 -0.043 0.000 0.737 59 F CA 0.963 58.953 58.000 -0.017 0.000 1.151 59 F CB -3.063 35.905 39.000 -0.054 0.000 1.440 59 F HN 0.371 nan 8.300 nan 0.000 0.367 60 Q N 1.079 120.871 119.800 -0.013 0.000 2.012 60 Q HA -0.241 4.064 4.340 -0.057 0.000 0.211 60 Q C 1.490 177.490 176.000 0.000 0.000 1.009 60 Q CA 2.765 58.505 55.803 -0.104 0.000 0.866 60 Q CB 0.149 28.657 28.738 -0.383 0.000 0.945 60 Q HN 0.739 nan 8.270 nan 0.000 0.414 61 S N -2.320 113.437 115.700 0.096 0.000 3.255 61 S HA 0.337 4.772 4.470 -0.057 0.000 0.305 61 S C 1.229 175.924 174.600 0.159 0.000 1.067 61 S CA -0.400 57.879 58.200 0.132 0.000 0.966 61 S CB -0.149 63.142 63.200 0.151 0.000 1.366 61 S HN 0.337 nan 8.310 nan 0.000 0.717 62 I N 0.196 120.839 120.570 0.122 0.000 2.400 62 I HA 0.089 4.224 4.170 -0.057 0.000 0.248 62 I C 2.333 178.436 176.117 -0.024 0.000 1.109 62 I CA 0.768 62.125 61.300 0.095 0.000 1.425 62 I CB -0.340 37.727 38.000 0.111 0.000 1.094 62 I HN 0.491 nan 8.210 nan 0.000 0.425 63 I N 0.717 121.265 120.570 -0.037 0.000 2.493 63 I HA -0.256 3.880 4.170 -0.057 0.000 0.254 63 I C 2.271 178.214 176.117 -0.290 0.000 1.160 63 I CA 1.979 63.168 61.300 -0.184 0.000 1.445 63 I CB -0.372 37.502 38.000 -0.209 0.000 1.086 63 I HN 0.171 nan 8.210 nan 0.000 0.433 64 H N -0.291 118.737 119.070 -0.070 0.000 2.399 64 H HA 0.272 4.793 4.556 -0.058 0.000 0.300 64 H C 2.257 177.564 175.328 -0.034 0.000 1.048 64 H CA 1.056 57.062 56.048 -0.070 0.000 1.370 64 H CB -0.430 29.290 29.762 -0.070 0.000 1.428 64 H HN 0.324 nan 8.280 nan 0.000 0.534 65 A N 1.243 124.167 122.820 0.175 0.000 1.917 65 A HA -0.274 4.012 4.320 -0.057 0.000 0.219 65 A C 2.127 179.753 177.584 0.070 0.000 1.182 65 A CA 2.124 54.362 52.037 0.335 0.000 0.633 65 A CB -0.454 18.762 19.000 0.359 0.000 0.819 65 A HN 0.384 nan 8.150 nan 0.000 0.448 66 K N -0.814 119.367 120.400 -0.365 0.000 2.103 66 K HA -0.061 4.225 4.320 -0.057 0.000 0.204 66 K C 2.296 178.694 176.600 -0.336 0.000 1.052 66 K CA 1.073 56.864 56.287 -0.827 0.000 0.945 66 K CB -0.144 31.652 32.500 -1.173 0.000 0.722 66 K HN 0.425 nan 8.250 nan 0.000 0.443 67 R N -0.104 120.274 120.500 -0.203 0.000 2.115 67 R HA -0.062 4.243 4.340 -0.057 0.000 0.226 67 R C 1.633 177.904 176.300 -0.048 0.000 1.100 67 R CA 1.696 57.726 56.100 -0.117 0.000 0.980 67 R CB -0.075 30.136 30.300 -0.148 0.000 0.875 67 R HN 0.166 nan 8.270 nan 0.000 0.445 68 T N 0.026 114.578 114.554 -0.004 0.000 2.777 68 T HA -0.172 4.144 4.350 -0.057 0.000 0.266 68 T C 1.255 176.014 174.700 0.098 0.000 1.040 68 T CA 1.351 63.465 62.100 0.024 0.000 1.141 68 T CB -0.434 68.428 68.868 -0.010 0.000 0.868 68 T HN 0.316 nan 8.240 nan 0.000 0.444 69 Y N 2.217 122.538 120.300 0.035 0.000 2.097 69 Y HA -0.170 4.346 4.550 -0.057 0.000 0.282 69 Y C 2.708 178.536 175.900 -0.120 0.000 1.152 69 Y CA 1.633 59.732 58.100 -0.003 0.000 1.136 69 Y CB -0.331 38.153 38.460 0.039 0.000 0.975 69 Y HN -0.036 nan 8.280 nan 0.000 0.498 70 R N 0.061 120.461 120.500 -0.167 0.000 2.083 70 R HA -0.176 4.130 4.340 -0.057 0.000 0.237 70 R C 2.063 178.321 176.300 -0.070 0.000 1.137 70 R CA 1.978 58.027 56.100 -0.085 0.000 0.951 70 R CB -0.147 30.266 30.300 0.188 0.000 0.851 70 R HN 0.399 nan 8.270 nan 0.000 0.434 71 E N 0.396 120.565 120.200 -0.052 0.000 2.158 71 E HA -0.149 4.167 4.350 -0.057 0.000 0.191 71 E C 1.973 178.541 176.600 -0.053 0.000 0.982 71 E CA 0.475 56.856 56.400 -0.032 0.000 0.823 71 E CB -0.189 29.492 29.700 -0.032 0.000 0.766 71 E HN 0.235 nan 8.360 nan 0.000 0.468 72 L N 1.607 122.782 121.223 -0.080 0.000 2.042 72 L HA -0.155 4.151 4.340 -0.057 0.000 0.210 72 L C 2.283 179.106 176.870 -0.077 0.000 1.076 72 L CA 1.721 56.517 54.840 -0.072 0.000 0.749 72 L CB -0.254 41.779 42.059 -0.043 0.000 0.893 72 L HN -0.077 nan 8.230 nan 0.000 0.432 73 R N -1.139 119.254 120.500 -0.178 0.000 2.075 73 R HA -0.143 4.162 4.340 -0.057 0.000 0.232 73 R C 2.204 178.509 176.300 0.008 0.000 1.126 73 R CA 1.541 57.558 56.100 -0.139 0.000 0.963 73 R CB -0.621 29.487 30.300 -0.319 0.000 0.858 73 R HN 0.368 nan 8.270 nan 0.000 0.435 74 L N 0.917 122.146 121.223 0.010 0.000 2.012 74 L HA -0.180 4.125 4.340 -0.057 0.000 0.210 74 L C 2.028 178.988 176.870 0.150 0.000 1.073 74 L CA 1.635 56.522 54.840 0.078 0.000 0.748 74 L CB -0.529 41.578 42.059 0.079 0.000 0.891 74 L HN 0.107 nan 8.230 nan 0.000 0.431 75 L N -0.304 120.974 121.223 0.092 0.000 2.017 75 L HA -0.202 4.104 4.340 -0.057 0.000 0.208 75 L C 2.561 179.512 176.870 0.135 0.000 1.073 75 L CA 1.814 56.706 54.840 0.087 0.000 0.745 75 L CB -0.657 41.398 42.059 -0.006 0.000 0.894 75 L HN 0.258 nan 8.230 nan 0.000 0.432 76 K N -1.551 118.929 120.400 0.134 0.000 2.074 76 K HA -0.293 3.993 4.320 -0.057 0.000 0.209 76 K C 2.165 178.898 176.600 0.222 0.000 1.048 76 K CA 1.842 58.248 56.287 0.199 0.000 0.926 76 K CB -0.336 32.282 32.500 0.197 0.000 0.713 76 K HN 0.399 nan 8.250 nan 0.000 0.444 77 H N -0.199 118.949 119.070 0.130 0.000 2.489 77 H HA -0.007 4.515 4.556 -0.058 0.000 0.293 77 H C 0.013 175.471 175.328 0.216 0.000 1.066 77 H CA 0.729 56.867 56.048 0.149 0.000 1.305 77 H CB 0.162 30.000 29.762 0.126 0.000 1.386 77 H HN -0.024 nan 8.280 nan 0.000 0.551 78 M N 1.665 121.451 119.600 0.310 0.000 2.364 78 M HA 0.088 4.533 4.480 -0.057 0.000 0.342 78 M C -0.551 175.861 176.300 0.187 0.000 1.601 78 M CA 0.881 56.384 55.300 0.338 0.000 1.156 78 M CB 0.098 32.901 32.600 0.338 0.000 1.912 78 M HN 0.142 nan 8.290 nan 0.000 0.460 79 K N 3.068 123.545 120.400 0.128 0.000 2.723 79 K HA 0.361 4.647 4.320 -0.057 0.000 0.229 79 K C -1.027 175.461 176.600 -0.186 0.000 1.022 79 K CA -0.413 55.871 56.287 -0.005 0.000 1.045 79 K CB 1.547 34.050 32.500 0.006 0.000 1.227 79 K HN 0.598 nan 8.250 nan 0.000 0.516 80 H N 1.445 120.292 119.070 -0.371 0.000 3.123 80 H HA 0.083 4.605 4.556 -0.057 0.000 0.346 80 H C -0.361 174.821 175.328 -0.244 0.000 1.138 80 H CA -0.359 55.393 56.048 -0.493 0.000 1.273 80 H CB 1.602 30.697 29.762 -1.112 0.000 1.926 80 H HN 0.543 nan 8.280 nan 0.000 0.524 81 E N 2.147 122.030 120.200 -0.529 0.000 2.463 81 E HA -0.099 4.216 4.350 -0.057 0.000 0.201 81 E C 0.123 176.667 176.600 -0.092 0.000 1.045 81 E CA 0.921 57.169 56.400 -0.253 0.000 0.872 81 E CB 0.125 29.669 29.700 -0.260 0.000 0.797 81 E HN 0.469 nan 8.360 nan 0.000 0.538 82 N N -0.204 118.560 118.700 0.107 0.000 2.299 82 N HA 0.130 4.835 4.740 -0.057 0.000 0.246 82 N C -1.449 174.130 175.510 0.116 0.000 1.254 82 N CA -0.180 52.940 53.050 0.117 0.000 0.879 82 N CB 1.546 40.098 38.487 0.108 0.000 1.214 82 N HN -0.163 nan 8.380 nan 0.000 0.510 83 V N 1.842 121.836 119.914 0.133 0.000 2.733 83 V HA 0.354 4.439 4.120 -0.057 0.000 0.306 83 V C 0.123 176.293 176.094 0.127 0.000 1.084 83 V CA -1.306 61.081 62.300 0.145 0.000 0.905 83 V CB 1.865 33.778 31.823 0.150 0.000 1.010 83 V HN 0.177 nan 8.190 nan 0.000 0.424 84 I N 1.750 122.392 120.570 0.120 0.000 2.906 84 I HA 0.465 4.601 4.170 -0.057 0.000 0.302 84 I C 0.717 176.882 176.117 0.079 0.000 1.220 84 I CA 0.815 62.144 61.300 0.048 0.000 1.441 84 I CB -0.041 37.941 38.000 -0.030 0.000 1.336 84 I HN 0.686 nan 8.210 nan 0.000 0.565 85 G N 5.811 114.675 108.800 0.107 0.000 2.489 85 G HA2 0.602 4.528 3.960 -0.057 0.000 0.327 85 G HA3 0.602 4.528 3.960 -0.057 0.000 0.327 85 G C -1.206 173.770 174.900 0.127 0.000 1.189 85 G CA -0.971 44.206 45.100 0.127 0.000 0.962 85 G HN 0.600 nan 8.290 nan 0.000 0.486 86 L N 1.060 122.361 121.223 0.130 0.000 2.278 86 L HA 0.365 4.670 4.340 -0.057 0.000 0.287 86 L C 1.207 178.192 176.870 0.191 0.000 1.072 86 L CA -0.160 54.741 54.840 0.102 0.000 0.819 86 L CB 0.944 43.034 42.059 0.053 0.000 1.176 86 L HN 0.541 nan 8.230 nan 0.000 0.435 87 L N 2.548 123.857 121.223 0.143 0.000 2.209 87 L HA 0.164 4.469 4.340 -0.057 0.000 0.207 87 L C 0.001 177.030 176.870 0.264 0.000 1.094 87 L CA 0.605 55.554 54.840 0.183 0.000 0.790 87 L CB 0.005 42.139 42.059 0.125 0.000 0.932 87 L HN 0.652 nan 8.230 nan 0.000 0.447 88 D N -1.842 118.589 120.400 0.052 0.000 2.706 88 D HA 0.349 4.955 4.640 -0.057 0.000 0.227 88 D C -1.688 174.416 176.300 -0.327 0.000 1.233 88 D CA -0.201 53.785 54.000 -0.022 0.000 0.768 88 D CB 2.382 43.354 40.800 0.287 0.000 1.490 88 D HN -0.272 nan 8.370 nan 0.000 0.458 89 V N 3.577 123.216 119.914 -0.458 0.000 2.733 89 V HA 0.917 5.003 4.120 -0.057 0.000 0.306 89 V C -1.692 174.417 176.094 0.025 0.000 1.084 89 V CA -0.468 61.639 62.300 -0.323 0.000 0.905 89 V CB 1.167 32.691 31.823 -0.498 0.000 1.010 89 V HN 0.535 nan 8.190 nan 0.000 0.424 90 F N 2.598 122.598 119.950 0.083 0.000 2.662 90 F HA 0.913 5.406 4.527 -0.057 0.000 0.312 90 F C -0.796 175.189 175.800 0.309 0.000 1.113 90 F CA -0.605 57.512 58.000 0.195 0.000 0.951 90 F CB 1.784 40.926 39.000 0.237 0.000 1.344 90 F HN 0.575 nan 8.300 nan 0.000 0.462 91 T N 1.170 116.096 114.554 0.620 0.000 2.952 91 T HA 0.507 4.823 4.350 -0.057 0.000 0.305 91 T C -2.480 172.446 174.700 0.377 0.000 1.064 91 T CA -1.764 60.674 62.100 0.564 0.000 1.008 91 T CB 1.882 71.076 68.868 0.544 0.000 1.078 91 T HN 0.495 nan 8.240 nan 0.000 0.459 92 P HA 0.202 nan 4.420 nan 0.000 0.226 92 P C 0.252 177.388 177.300 -0.273 0.000 1.153 92 P CA 0.109 62.808 63.100 -0.669 0.000 0.777 92 P CB -0.125 31.305 31.700 -0.450 0.000 0.794 93 A N 0.737 123.592 122.820 0.058 0.000 2.540 93 A HA 0.029 4.315 4.320 -0.057 0.000 0.239 93 A C 1.080 178.746 177.584 0.138 0.000 1.061 93 A CA 0.174 52.299 52.037 0.147 0.000 0.758 93 A CB -0.118 19.098 19.000 0.360 0.000 0.991 93 A HN 0.110 nan 8.150 nan 0.000 0.502 94 R N 0.731 121.285 120.500 0.089 0.000 2.362 94 R HA 0.187 4.493 4.340 -0.057 0.000 0.227 94 R C -0.158 176.205 176.300 0.105 0.000 0.905 94 R CA 0.788 56.941 56.100 0.088 0.000 1.067 94 R CB 0.151 30.475 30.300 0.040 0.000 1.078 94 R HN 0.864 nan 8.270 nan 0.000 0.516 95 S N -1.616 114.133 115.700 0.082 0.000 2.578 95 S HA 0.114 4.550 4.470 -0.057 0.000 0.272 95 S C 0.178 174.604 174.600 -0.289 0.000 1.145 95 S CA -0.980 57.193 58.200 -0.045 0.000 0.835 95 S CB 0.962 64.138 63.200 -0.040 0.000 1.104 95 S HN -0.033 nan 8.310 nan 0.000 0.458 96 L N 1.518 122.368 121.223 -0.622 0.000 2.012 96 L HA -0.116 4.189 4.340 -0.057 0.000 0.210 96 L C 2.590 179.309 176.870 -0.251 0.000 1.073 96 L CA 2.659 57.050 54.840 -0.748 0.000 0.748 96 L CB -1.169 40.500 42.059 -0.650 0.000 0.891 96 L HN 1.006 nan 8.230 nan 0.000 0.431 97 E N 1.063 121.163 120.200 -0.166 0.000 2.187 97 E HA -0.287 4.029 4.350 -0.057 0.000 0.199 97 E C 1.284 177.861 176.600 -0.040 0.000 1.004 97 E CA 1.859 58.209 56.400 -0.082 0.000 0.813 97 E CB -0.566 29.097 29.700 -0.062 0.000 0.736 97 E HN 0.837 nan 8.360 nan 0.000 0.468 98 E N -0.185 120.005 120.200 -0.018 0.000 2.499 98 E HA 0.130 4.445 4.350 -0.057 0.000 0.199 98 E C -0.212 176.446 176.600 0.097 0.000 1.016 98 E CA -0.659 55.756 56.400 0.024 0.000 0.933 98 E CB -0.361 29.352 29.700 0.021 0.000 1.050 98 E HN 0.082 nan 8.360 nan 0.000 0.462 99 F N 1.878 121.791 119.950 -0.061 0.000 2.445 99 F HA 0.354 4.847 4.527 -0.057 0.000 0.359 99 F C 0.144 176.002 175.800 0.097 0.000 1.101 99 F CA -0.126 57.897 58.000 0.038 0.000 1.177 99 F CB 0.762 39.765 39.000 0.005 0.000 1.110 99 F HN -0.101 nan 8.300 nan 0.000 0.522 100 N N 2.024 120.537 118.700 -0.311 0.000 2.354 100 N HA 0.073 4.779 4.740 -0.057 0.000 0.253 100 N C -1.345 173.951 175.510 -0.355 0.000 1.096 100 N CA -0.344 52.538 53.050 -0.281 0.000 0.820 100 N CB 0.402 38.820 38.487 -0.115 0.000 1.610 100 N HN 0.439 nan 8.380 nan 0.000 0.501 101 D N 0.495 120.743 120.400 -0.254 0.000 2.269 101 D HA 0.519 5.124 4.640 -0.057 0.000 0.244 101 D C -0.944 175.280 176.300 -0.127 0.000 0.992 101 D CA -0.329 53.511 54.000 -0.266 0.000 0.894 101 D CB 2.767 43.437 40.800 -0.217 0.000 1.248 101 D HN -0.244 nan 8.370 nan 0.000 0.468 102 V N 1.691 121.412 119.914 -0.322 0.000 2.760 102 V HA 0.407 4.492 4.120 -0.057 0.000 0.309 102 V C -1.323 174.471 176.094 -0.499 0.000 1.077 102 V CA -0.795 61.404 62.300 -0.167 0.000 0.910 102 V CB 1.352 33.146 31.823 -0.049 0.000 1.008 102 V HN 0.432 nan 8.190 nan 0.000 0.424 103 Y N 4.127 124.118 120.300 -0.514 0.000 2.409 103 Y HA 0.734 5.250 4.550 -0.057 0.000 0.343 103 Y C -0.119 175.384 175.900 -0.662 0.000 0.973 103 Y CA -0.743 56.901 58.100 -0.759 0.000 1.064 103 Y CB 1.862 39.439 38.460 -1.472 0.000 1.207 103 Y HN 0.414 nan 8.280 nan 0.000 0.452 104 L N 3.749 124.794 121.223 -0.296 0.000 2.334 104 L HA 0.797 5.102 4.340 -0.057 0.000 0.276 104 L C -0.991 175.790 176.870 -0.148 0.000 1.014 104 L CA -1.212 53.490 54.840 -0.231 0.000 0.815 104 L CB 1.783 43.728 42.059 -0.189 0.000 1.268 104 L HN 0.287 nan 8.230 nan 0.000 0.428 105 V N 1.240 121.081 119.914 -0.122 0.000 2.487 105 V HA 0.569 4.654 4.120 -0.057 0.000 0.298 105 V C -0.140 175.948 176.094 -0.011 0.000 1.028 105 V CA -0.322 61.938 62.300 -0.067 0.000 0.860 105 V CB 1.897 33.679 31.823 -0.067 0.000 0.991 105 V HN 0.843 nan 8.190 nan 0.000 0.427 106 T N 2.560 117.125 114.554 0.018 0.000 2.901 106 T HA 0.566 4.881 4.350 -0.057 0.000 0.293 106 T C -0.657 174.134 174.700 0.151 0.000 1.084 106 T CA -0.573 61.585 62.100 0.097 0.000 1.008 106 T CB 1.198 70.088 68.868 0.036 0.000 1.170 106 T HN 0.948 nan 8.240 nan 0.000 0.509 107 H N 1.014 120.086 119.070 0.003 0.000 2.551 107 H HA 0.694 5.217 4.556 -0.056 0.000 0.358 107 H C -0.381 174.946 175.328 -0.001 0.000 1.151 107 H CA -1.114 54.934 56.048 0.001 0.000 1.374 107 H CB 0.604 30.367 29.762 0.002 0.000 1.473 107 H HN 0.266 nan 8.280 nan 0.000 0.574 108 L N 2.578 123.830 121.223 0.048 0.000 2.307 108 L HA 0.105 4.410 4.340 -0.057 0.000 0.282 108 L C 0.582 177.440 176.870 -0.019 0.000 1.051 108 L CA -0.483 54.351 54.840 -0.009 0.000 0.804 108 L CB 1.405 43.479 42.059 0.025 0.000 1.197 108 L HN 0.856 nan 8.230 nan 0.000 0.431 109 M N 2.411 121.980 119.600 -0.051 0.000 2.325 109 M HA 0.262 4.707 4.480 -0.057 0.000 0.265 109 M C 1.369 177.665 176.300 -0.006 0.000 1.094 109 M CA 1.235 56.502 55.300 -0.055 0.000 1.161 109 M CB -0.631 31.918 32.600 -0.085 0.000 1.358 109 M HN 0.919 nan 8.290 nan 0.000 0.446 110 G N -0.381 108.420 108.800 0.001 0.000 2.799 110 G HA2 -0.056 3.870 3.960 -0.057 0.000 0.200 110 G HA3 -0.056 3.870 3.960 -0.057 0.000 0.200 110 G C 0.118 175.022 174.900 0.007 0.000 1.206 110 G CA 0.109 45.218 45.100 0.015 0.000 0.827 110 G HN 0.791 nan 8.290 nan 0.000 0.511 111 A N 0.054 122.873 122.820 -0.002 0.000 2.530 111 A HA 0.838 5.123 4.320 -0.057 0.000 0.288 111 A C -1.088 176.487 177.584 -0.016 0.000 1.172 111 A CA 0.638 52.672 52.037 -0.005 0.000 0.733 111 A CB 1.715 20.714 19.000 -0.002 0.000 1.320 111 A HN 1.334 nan 8.150 nan 0.000 0.419 112 D N -1.338 119.052 120.400 -0.016 0.000 2.610 112 D HA 0.344 4.949 4.640 -0.057 0.000 0.271 112 D C 0.378 176.664 176.300 -0.024 0.000 1.174 112 D CA -0.665 53.319 54.000 -0.026 0.000 0.949 112 D CB 0.594 41.377 40.800 -0.029 0.000 1.430 112 D HN 0.303 nan 8.370 nan 0.000 0.467 113 L N 0.147 121.348 121.223 -0.036 0.000 2.079 113 L HA -0.123 4.183 4.340 -0.057 0.000 0.210 113 L C 1.880 178.743 176.870 -0.013 0.000 1.081 113 L CA 1.326 56.147 54.840 -0.031 0.000 0.752 113 L CB -0.293 41.732 42.059 -0.056 0.000 0.896 113 L HN 0.507 nan 8.230 nan 0.000 0.433 114 N N 0.000 118.693 118.700 -0.011 0.000 2.171 114 N HA -0.211 4.494 4.740 -0.057 0.000 0.184 114 N C 1.574 177.101 175.510 0.027 0.000 1.021 114 N CA 1.522 54.584 53.050 0.020 0.000 0.854 114 N CB -0.193 38.310 38.487 0.027 0.000 0.994 114 N HN 0.574 nan 8.380 nan 0.000 0.426 115 N N 1.186 119.894 118.700 0.015 0.000 2.223 115 N HA -0.141 4.565 4.740 -0.057 0.000 0.185 115 N C 1.961 177.479 175.510 0.014 0.000 1.016 115 N CA 0.692 53.751 53.050 0.016 0.000 0.863 115 N CB -0.389 38.104 38.487 0.010 0.000 0.983 115 N HN 0.298 nan 8.380 nan 0.000 0.429 116 I N 0.806 121.381 120.570 0.008 0.000 2.133 116 I HA -0.200 3.936 4.170 -0.057 0.000 0.238 116 I C 2.543 178.668 176.117 0.014 0.000 1.074 116 I CA 0.719 62.023 61.300 0.005 0.000 1.342 116 I CB -0.312 37.687 38.000 -0.002 0.000 1.053 116 I HN -0.036 nan 8.210 nan 0.000 0.404 117 V N 1.871 121.799 119.914 0.023 0.000 2.469 117 V HA -0.264 3.822 4.120 -0.057 0.000 0.251 117 V C 2.394 178.510 176.094 0.037 0.000 1.064 117 V CA 1.877 64.197 62.300 0.034 0.000 1.066 117 V CB -0.615 31.236 31.823 0.046 0.000 0.667 117 V HN 0.453 nan 8.190 nan 0.000 0.461 118 K N -1.434 118.989 120.400 0.038 0.000 2.522 118 K HA 0.009 4.294 4.320 -0.057 0.000 0.194 118 K C 1.022 177.639 176.600 0.029 0.000 1.026 118 K CA 1.038 57.349 56.287 0.040 0.000 1.119 118 K CB -0.217 32.312 32.500 0.048 0.000 0.856 118 K HN 0.560 nan 8.250 nan 0.000 0.513 119 C N -0.647 118.667 119.300 0.023 0.000 3.913 119 C HA 0.290 4.716 4.460 -0.057 0.000 0.535 119 C C 0.006 175.005 174.990 0.015 0.000 1.470 119 C CA -0.362 58.667 59.018 0.018 0.000 2.358 119 C CB 0.533 28.281 27.740 0.014 0.000 3.527 119 C HN 0.451 nan 8.230 nan 0.000 0.611 120 Q N 0.681 120.490 119.800 0.015 0.000 2.423 120 Q HA 0.445 4.750 4.340 -0.057 0.000 0.278 120 Q C -1.213 174.804 176.000 0.027 0.000 1.097 120 Q CA -0.442 55.369 55.803 0.013 0.000 0.809 120 Q CB 2.170 30.904 28.738 -0.006 0.000 1.391 120 Q HN -0.033 nan 8.270 nan 0.000 0.428 121 K N 2.025 122.448 120.400 0.039 0.000 2.299 121 K HA 0.310 4.595 4.320 -0.057 0.000 0.268 121 K C -1.391 175.274 176.600 0.110 0.000 1.075 121 K CA -0.327 55.997 56.287 0.061 0.000 0.936 121 K CB 0.101 32.633 32.500 0.054 0.000 1.228 121 K HN 0.378 nan 8.250 nan 0.000 0.454 122 L N 2.978 124.283 121.223 0.136 0.000 2.439 122 L HA 0.318 4.623 4.340 -0.057 0.000 0.269 122 L C 0.910 177.934 176.870 0.258 0.000 1.179 122 L CA 0.015 55.024 54.840 0.282 0.000 0.828 122 L CB 0.833 43.023 42.059 0.218 0.000 1.106 122 L HN 0.749 nan 8.230 nan 0.000 0.467 123 T N -2.901 111.827 114.554 0.290 0.000 2.912 123 T HA 0.237 4.553 4.350 -0.057 0.000 0.280 123 T C 0.705 175.382 174.700 -0.038 0.000 0.989 123 T CA -0.471 61.621 62.100 -0.014 0.000 0.995 123 T CB 1.101 69.828 68.868 -0.236 0.000 1.077 123 T HN 0.658 nan 8.240 nan 0.000 0.531 124 D N 0.111 120.503 120.400 -0.012 0.000 2.221 124 D HA -0.152 4.454 4.640 -0.057 0.000 0.204 124 D C 1.243 177.561 176.300 0.030 0.000 0.982 124 D CA 1.360 55.394 54.000 0.057 0.000 0.857 124 D CB -0.171 40.678 40.800 0.082 0.000 0.934 124 D HN 0.583 nan 8.370 nan 0.000 0.475 125 D N -0.418 119.922 120.400 -0.099 0.000 2.117 125 D HA -0.187 4.418 4.640 -0.057 0.000 0.197 125 D C 1.838 178.148 176.300 0.017 0.000 0.987 125 D CA 1.074 55.017 54.000 -0.095 0.000 0.829 125 D CB -0.650 40.017 40.800 -0.223 0.000 0.961 125 D HN 0.516 nan 8.370 nan 0.000 0.460 126 H N 0.399 119.549 119.070 0.134 0.000 2.363 126 H HA 0.029 4.551 4.556 -0.057 0.000 0.301 126 H C 2.524 177.955 175.328 0.171 0.000 1.074 126 H CA 0.499 56.643 56.048 0.161 0.000 1.354 126 H CB -0.520 29.313 29.762 0.117 0.000 1.397 126 H HN 0.043 nan 8.280 nan 0.000 0.516 127 V N 1.698 121.760 119.914 0.248 0.000 2.295 127 V HA -0.271 3.815 4.120 -0.057 0.000 0.246 127 V C 2.429 178.671 176.094 0.246 0.000 1.049 127 V CA 1.880 64.308 62.300 0.214 0.000 1.024 127 V CB -0.659 31.285 31.823 0.202 0.000 0.648 127 V HN 0.393 nan 8.190 nan 0.000 0.447 128 Q N -0.748 119.182 119.800 0.218 0.000 2.096 128 Q HA -0.240 4.065 4.340 -0.057 0.000 0.204 128 Q C 2.196 178.310 176.000 0.189 0.000 0.982 128 Q CA 2.106 57.984 55.803 0.125 0.000 0.850 128 Q CB -0.410 28.219 28.738 -0.182 0.000 0.901 128 Q HN 0.623 nan 8.270 nan 0.000 0.422 129 F N 1.514 121.418 119.950 -0.076 0.000 2.146 129 F HA -0.129 4.365 4.527 -0.056 0.000 0.298 129 F C 1.753 177.492 175.800 -0.103 0.000 1.096 129 F CA 1.125 58.936 58.000 -0.314 0.000 1.275 129 F CB -0.267 38.631 39.000 -0.170 0.000 1.008 129 F HN -0.054 nan 8.300 nan 0.000 0.480 130 L N -0.230 120.915 121.223 -0.130 0.000 1.994 130 L HA -0.242 4.064 4.340 -0.057 0.000 0.208 130 L C 2.488 179.273 176.870 -0.142 0.000 1.071 130 L CA 1.715 56.435 54.840 -0.201 0.000 0.745 130 L CB -0.888 41.147 42.059 -0.040 0.000 0.892 130 L HN 0.096 nan 8.230 nan 0.000 0.431 131 I N -1.412 119.179 120.570 0.035 0.000 2.286 131 I HA -0.335 3.800 4.170 -0.057 0.000 0.248 131 I C 2.546 178.617 176.117 -0.077 0.000 1.115 131 I CA 1.327 62.675 61.300 0.080 0.000 1.392 131 I CB -0.460 37.731 38.000 0.319 0.000 1.065 131 I HN 0.150 nan 8.210 nan 0.000 0.418 132 Y N 1.709 121.875 120.300 -0.223 0.000 2.114 132 Y HA -0.352 4.164 4.550 -0.057 0.000 0.282 132 Y C 2.609 178.280 175.900 -0.382 0.000 1.165 132 Y CA 1.894 59.668 58.100 -0.543 0.000 1.148 132 Y CB -0.436 37.788 38.460 -0.393 0.000 0.972 132 Y HN 0.201 nan 8.280 nan 0.000 0.504 133 Q N -0.157 119.401 119.800 -0.404 0.000 2.050 133 Q HA -0.178 4.128 4.340 -0.057 0.000 0.202 133 Q C 2.389 178.198 176.000 -0.318 0.000 0.980 133 Q CA 2.090 57.655 55.803 -0.397 0.000 0.840 133 Q CB -0.248 28.234 28.738 -0.427 0.000 0.898 133 Q HN 0.570 nan 8.270 nan 0.000 0.424 134 I N 0.779 121.188 120.570 -0.268 0.000 2.118 134 I HA -0.343 3.793 4.170 -0.057 0.000 0.241 134 I C 2.268 178.233 176.117 -0.253 0.000 1.070 134 I CA 1.292 62.459 61.300 -0.222 0.000 1.327 134 I CB -0.389 37.508 38.000 -0.171 0.000 1.034 134 I HN 0.221 nan 8.210 nan 0.000 0.405 135 L N 0.084 121.129 121.223 -0.296 0.000 2.083 135 L HA -0.219 4.086 4.340 -0.057 0.000 0.209 135 L C 2.790 179.463 176.870 -0.328 0.000 1.083 135 L CA 1.319 55.978 54.840 -0.302 0.000 0.752 135 L CB -0.567 41.281 42.059 -0.352 0.000 0.899 135 L HN 0.225 nan 8.230 nan 0.000 0.433 136 R N 0.104 120.342 120.500 -0.435 0.000 2.096 136 R HA -0.128 4.177 4.340 -0.057 0.000 0.235 136 R C 2.262 178.426 176.300 -0.226 0.000 1.127 136 R CA 1.382 57.280 56.100 -0.335 0.000 0.968 136 R CB -0.390 29.644 30.300 -0.442 0.000 0.861 136 R HN 0.389 nan 8.270 nan 0.000 0.440 137 G N 0.987 109.649 108.800 -0.229 0.000 2.404 137 G HA2 -0.240 3.686 3.960 -0.057 0.000 0.215 137 G HA3 -0.240 3.686 3.960 -0.057 0.000 0.215 137 G C 1.236 175.947 174.900 -0.315 0.000 1.174 137 G CA 0.333 45.260 45.100 -0.288 0.000 0.780 137 G HN 0.225 nan 8.290 nan 0.000 0.537 138 L N 1.037 122.068 121.223 -0.320 0.000 2.042 138 L HA 0.002 4.308 4.340 -0.057 0.000 0.210 138 L C 2.705 179.309 176.870 -0.443 0.000 1.076 138 L CA 2.247 56.811 54.840 -0.460 0.000 0.749 138 L CB -0.722 41.090 42.059 -0.412 0.000 0.893 138 L HN 0.312 nan 8.230 nan 0.000 0.432 139 K N -1.834 118.420 120.400 -0.243 0.000 2.044 139 K HA -0.303 3.983 4.320 -0.057 0.000 0.210 139 K C 2.310 178.855 176.600 -0.091 0.000 1.049 139 K CA 2.175 58.397 56.287 -0.109 0.000 0.927 139 K CB -0.506 31.959 32.500 -0.058 0.000 0.713 139 K HN 0.392 nan 8.250 nan 0.000 0.443 140 Y N 1.438 121.558 120.300 -0.300 0.000 2.163 140 Y HA -0.201 4.314 4.550 -0.058 0.000 0.288 140 Y C 1.926 177.717 175.900 -0.182 0.000 1.136 140 Y CA 1.801 59.736 58.100 -0.276 0.000 1.147 140 Y CB -0.220 37.884 38.460 -0.593 0.000 0.987 140 Y HN 0.221 nan 8.280 nan 0.000 0.509 141 I N -1.422 119.066 120.570 -0.137 0.000 2.226 141 I HA -0.268 3.868 4.170 -0.057 0.000 0.245 141 I C 2.051 178.104 176.117 -0.108 0.000 1.100 141 I CA 1.933 63.125 61.300 -0.179 0.000 1.374 141 I CB -1.186 36.624 38.000 -0.317 0.000 1.057 141 I HN 0.090 nan 8.210 nan 0.000 0.413 142 H N 1.338 120.326 119.070 -0.138 0.000 2.352 142 H HA -0.100 4.421 4.556 -0.058 0.000 0.299 142 H C 2.664 177.928 175.328 -0.107 0.000 1.097 142 H CA 1.813 57.803 56.048 -0.098 0.000 1.311 142 H CB -0.843 28.880 29.762 -0.065 0.000 1.377 142 H HN 0.644 nan 8.280 nan 0.000 0.504 143 S N 0.248 115.939 115.700 -0.014 0.000 2.442 143 S HA -0.009 4.427 4.470 -0.057 0.000 0.236 143 S C 1.941 176.466 174.600 -0.124 0.000 1.007 143 S CA 0.676 58.830 58.200 -0.076 0.000 0.965 143 S CB -0.223 62.904 63.200 -0.122 0.000 0.773 143 S HN 0.393 nan 8.310 nan 0.000 0.504 144 A N 0.897 123.610 122.820 -0.179 0.000 2.476 144 A HA 0.335 4.620 4.320 -0.057 0.000 0.263 144 A C 0.461 178.005 177.584 -0.067 0.000 1.342 144 A CA 0.185 52.136 52.037 -0.143 0.000 0.926 144 A CB -0.601 18.290 19.000 -0.181 0.000 1.019 144 A HN 0.381 nan 8.150 nan 0.000 0.515 145 D N -1.007 119.368 120.400 -0.041 0.000 2.983 145 D HA -0.174 4.432 4.640 -0.057 0.000 0.225 145 D C -0.024 176.279 176.300 0.004 0.000 1.174 145 D CA 1.218 55.206 54.000 -0.019 0.000 0.831 145 D CB -1.410 39.373 40.800 -0.028 0.000 1.104 145 D HN 0.620 nan 8.370 nan 0.000 0.421 146 I N 0.505 121.084 120.570 0.016 0.000 2.499 146 I HA 0.317 4.453 4.170 -0.057 0.000 0.296 146 I C 0.881 177.052 176.117 0.089 0.000 0.992 146 I CA -0.578 60.738 61.300 0.026 0.000 1.297 146 I CB 1.360 39.331 38.000 -0.047 0.000 1.410 146 I HN -0.176 nan 8.210 nan 0.000 0.507 147 I N 4.830 125.454 120.570 0.091 0.000 2.411 147 I HA 0.231 4.367 4.170 -0.057 0.000 0.284 147 I C -0.009 176.183 176.117 0.126 0.000 1.012 147 I CA -0.586 60.804 61.300 0.150 0.000 1.119 147 I CB 1.055 39.167 38.000 0.188 0.000 1.261 147 I HN 0.595 nan 8.210 nan 0.000 0.448 148 H N 6.851 125.921 119.070 -0.001 0.000 2.597 148 H HA 0.384 4.903 4.556 -0.061 0.000 0.370 148 H C 0.014 175.354 175.328 0.021 0.000 1.281 148 H CA 0.515 56.541 56.048 -0.036 0.000 1.422 148 H CB 1.293 30.978 29.762 -0.128 0.000 1.524 148 H HN 0.574 nan 8.280 nan 0.000 0.607 149 R N 0.864 121.527 120.500 0.272 0.000 2.504 149 R HA 0.109 4.415 4.340 -0.057 0.000 0.341 149 R C -0.336 176.077 176.300 0.189 0.000 0.905 149 R CA 0.050 56.238 56.100 0.145 0.000 1.133 149 R CB 0.798 31.094 30.300 -0.007 0.000 1.704 149 R HN 0.437 nan 8.270 nan 0.000 0.503 150 D N 0.767 121.387 120.400 0.367 0.000 2.670 150 D HA 0.167 4.772 4.640 -0.057 0.000 0.255 150 D C -0.695 175.775 176.300 0.282 0.000 1.286 150 D CA -0.135 54.026 54.000 0.268 0.000 0.830 150 D CB 0.630 41.538 40.800 0.182 0.000 1.065 150 D HN -0.031 nan 8.370 nan 0.000 0.486 151 L N 2.323 123.599 121.223 0.090 0.000 2.615 151 L HA 0.056 4.361 4.340 -0.057 0.000 0.271 151 L C 0.303 177.106 176.870 -0.111 0.000 1.183 151 L CA 0.813 55.528 54.840 -0.209 0.000 0.933 151 L CB -0.113 41.778 42.059 -0.280 0.000 1.199 151 L HN 0.119 nan 8.230 nan 0.000 0.487 152 K N 3.184 123.467 120.400 -0.195 0.000 2.533 152 K HA 0.465 4.751 4.320 -0.057 0.000 0.272 152 K C -2.746 173.631 176.600 -0.371 0.000 0.985 152 K CA -1.796 54.233 56.287 -0.430 0.000 0.876 152 K CB 1.327 33.651 32.500 -0.294 0.000 1.452 152 K HN -0.047 nan 8.250 nan 0.000 0.439 153 P HA -0.214 nan 4.420 nan 0.000 0.216 153 P C 1.279 178.500 177.300 -0.132 0.000 1.150 153 P CA 1.798 64.754 63.100 -0.241 0.000 0.837 153 P CB 0.064 31.655 31.700 -0.181 0.000 0.786 154 S N -0.394 115.239 115.700 -0.112 0.000 2.474 154 S HA -0.112 4.324 4.470 -0.057 0.000 0.235 154 S C 1.369 175.942 174.600 -0.046 0.000 0.997 154 S CA 1.076 59.241 58.200 -0.058 0.000 0.949 154 S CB -1.259 61.917 63.200 -0.040 0.000 0.766 154 S HN 0.235 nan 8.310 nan 0.000 0.517 155 N N 0.898 119.567 118.700 -0.051 0.000 2.238 155 N HA 0.207 4.912 4.740 -0.057 0.000 0.222 155 N C -0.482 175.013 175.510 -0.026 0.000 1.133 155 N CA -0.298 52.746 53.050 -0.010 0.000 0.854 155 N CB -0.399 38.123 38.487 0.060 0.000 1.041 155 N HN 0.396 nan 8.380 nan 0.000 0.510 156 L N 1.001 122.186 121.223 -0.064 0.000 2.283 156 L HA 0.656 4.962 4.340 -0.057 0.000 0.281 156 L C -0.080 176.754 176.870 -0.060 0.000 1.033 156 L CA -0.877 53.919 54.840 -0.072 0.000 0.848 156 L CB 1.159 43.157 42.059 -0.103 0.000 1.226 156 L HN 0.110 nan 8.230 nan 0.000 0.429 157 A N 3.483 126.271 122.820 -0.053 0.000 2.304 157 A HA 0.733 5.019 4.320 -0.057 0.000 0.301 157 A C -0.690 176.860 177.584 -0.056 0.000 1.132 157 A CA -0.451 51.553 52.037 -0.054 0.000 0.819 157 A CB 1.779 20.740 19.000 -0.065 0.000 1.094 157 A HN 0.428 nan 8.150 nan 0.000 0.492 158 V N 2.849 122.738 119.914 -0.042 0.000 2.709 158 V HA 0.586 4.672 4.120 -0.057 0.000 0.308 158 V C -0.709 175.378 176.094 -0.012 0.000 1.062 158 V CA -0.714 61.568 62.300 -0.029 0.000 0.901 158 V CB 1.884 33.693 31.823 -0.024 0.000 1.003 158 V HN 1.234 nan 8.190 nan 0.000 0.425 159 N N 4.480 123.183 118.700 0.005 0.000 2.643 159 N HA 0.340 5.046 4.740 -0.057 0.000 0.305 159 N C 1.034 176.567 175.510 0.038 0.000 1.283 159 N CA 0.111 53.175 53.050 0.024 0.000 0.946 159 N CB 0.169 38.680 38.487 0.041 0.000 1.149 159 N HN 0.658 nan 8.380 nan 0.000 0.600 160 E N 0.050 120.276 120.200 0.044 0.000 2.070 160 E HA -0.290 4.026 4.350 -0.057 0.000 0.197 160 E C 0.093 176.724 176.600 0.053 0.000 1.004 160 E CA 2.142 58.568 56.400 0.043 0.000 0.805 160 E CB -1.146 28.580 29.700 0.043 0.000 0.744 160 E HN 0.804 nan 8.360 nan 0.000 0.451 161 D N -0.056 120.383 120.400 0.065 0.000 2.352 161 D HA 0.081 4.686 4.640 -0.057 0.000 0.232 161 D C 0.129 176.507 176.300 0.131 0.000 1.055 161 D CA 0.699 54.748 54.000 0.082 0.000 0.891 161 D CB -0.249 40.599 40.800 0.080 0.000 0.897 161 D HN 0.265 nan 8.370 nan 0.000 0.529 162 C N 0.583 119.957 119.300 0.124 0.000 4.465 162 C HA -0.175 4.250 4.460 -0.057 0.000 0.274 162 C C 0.176 175.268 174.990 0.171 0.000 1.337 162 C CA -0.274 58.851 59.018 0.178 0.000 1.822 162 C CB -2.631 25.290 27.740 0.303 0.000 1.357 162 C HN 0.465 nan 8.230 nan 0.000 0.753 163 E N 0.193 120.458 120.200 0.107 0.000 2.316 163 E HA 0.501 4.816 4.350 -0.057 0.000 0.275 163 E C -0.034 176.549 176.600 -0.029 0.000 1.029 163 E CA 0.022 56.446 56.400 0.041 0.000 0.871 163 E CB 0.801 30.537 29.700 0.060 0.000 1.022 163 E HN 0.585 nan 8.360 nan 0.000 0.418 164 L N 2.932 124.095 121.223 -0.099 0.000 2.329 164 L HA 0.483 4.789 4.340 -0.057 0.000 0.279 164 L C -1.100 175.722 176.870 -0.080 0.000 1.014 164 L CA -0.598 54.179 54.840 -0.105 0.000 0.814 164 L CB 0.779 42.741 42.059 -0.162 0.000 1.257 164 L HN 0.392 nan 8.230 nan 0.000 0.424 165 K N 5.200 125.565 120.400 -0.059 0.000 2.324 165 K HA 0.473 4.759 4.320 -0.057 0.000 0.253 165 K C -1.318 175.275 176.600 -0.013 0.000 0.932 165 K CA -0.900 55.370 56.287 -0.028 0.000 0.799 165 K CB 2.588 35.069 32.500 -0.033 0.000 1.154 165 K HN 0.383 nan 8.250 nan 0.000 0.425 166 I N 3.265 123.853 120.570 0.030 0.000 2.371 166 I HA 0.053 4.188 4.170 -0.057 0.000 0.290 166 I C 1.229 177.475 176.117 0.215 0.000 1.028 166 I CA 0.139 61.489 61.300 0.083 0.000 1.345 166 I CB 0.575 38.618 38.000 0.072 0.000 1.407 166 I HN 0.572 nan 8.210 nan 0.000 0.501 167 L N 3.085 124.429 121.223 0.203 0.000 2.269 167 L HA 0.196 4.501 4.340 -0.057 0.000 0.200 167 L C 0.440 177.364 176.870 0.089 0.000 1.069 167 L CA 0.461 55.374 54.840 0.121 0.000 0.804 167 L CB -0.033 42.049 42.059 0.037 0.000 0.987 167 L HN 0.547 nan 8.230 nan 0.000 0.468 168 D N 0.675 121.264 120.400 0.316 0.000 2.590 168 D HA 0.302 4.907 4.640 -0.057 0.000 0.280 168 D C -0.964 175.327 176.300 -0.015 0.000 1.197 168 D CA -0.374 53.683 54.000 0.094 0.000 0.967 168 D CB -0.049 40.821 40.800 0.118 0.000 0.987 168 D HN 0.050 nan 8.370 nan 0.000 0.508 169 F N -1.640 118.205 119.950 -0.176 0.000 2.654 169 F HA 0.603 5.094 4.527 -0.060 0.000 0.308 169 F C 1.067 176.802 175.800 -0.109 0.000 1.108 169 F CA -0.914 56.938 58.000 -0.247 0.000 0.957 169 F CB 0.988 39.791 39.000 -0.328 0.000 1.309 169 F HN 0.030 nan 8.300 nan 0.000 0.446 170 G N 0.769 109.575 108.800 0.009 0.000 2.225 170 G HA2 -0.247 3.679 3.960 -0.057 0.000 0.272 170 G HA3 -0.247 3.679 3.960 -0.057 0.000 0.272 170 G C -0.548 174.273 174.900 -0.132 0.000 0.996 170 G CA 1.253 46.325 45.100 -0.048 0.000 0.710 170 G HN 0.838 nan 8.290 nan 0.000 0.522 171 L N -3.071 118.056 121.223 -0.160 0.000 2.786 171 L HA 0.870 5.176 4.340 -0.057 0.000 0.259 171 L C 0.101 176.903 176.870 -0.113 0.000 1.099 171 L CA -0.745 54.000 54.840 -0.158 0.000 0.995 171 L CB 1.202 43.130 42.059 -0.218 0.000 1.580 171 L HN 0.692 nan 8.230 nan 0.000 0.373 184 A N 2.508 125.077 122.820 -0.418 0.000 2.123 184 A HA 0.088 4.373 4.320 -0.057 0.000 0.214 184 A C 1.761 179.206 177.584 -0.232 0.000 1.152 184 A CA 1.701 53.375 52.037 -0.604 0.000 0.728 184 A CB -0.106 18.680 19.000 -0.357 0.000 0.814 184 A HN 0.791 nan 8.150 nan 0.000 0.464 185 T N 0.505 115.004 114.554 -0.091 0.000 2.896 185 T HA -0.087 4.229 4.350 -0.057 0.000 0.263 185 T C 2.006 176.790 174.700 0.140 0.000 1.050 185 T CA 1.289 63.450 62.100 0.102 0.000 1.140 185 T CB -0.240 68.659 68.868 0.051 0.000 0.877 185 T HN 0.802 nan 8.240 nan 0.000 0.457 186 R N 0.525 121.025 120.500 -0.000 0.000 2.139 186 R HA -0.132 4.173 4.340 -0.057 0.000 0.243 186 R C 1.810 178.224 176.300 0.189 0.000 1.145 186 R CA 1.483 57.603 56.100 0.034 0.000 0.976 186 R CB -0.941 29.324 30.300 -0.058 0.000 0.866 186 R HN 0.318 nan 8.270 nan 0.000 0.449 187 W N 0.273 121.559 121.300 -0.022 0.000 2.364 187 W HA -0.091 4.583 4.660 0.023 0.000 0.281 187 W C 0.823 177.136 176.519 -0.344 0.000 1.219 187 W CA 0.499 57.717 57.345 -0.212 0.000 1.220 187 W CB -0.518 28.672 29.460 -0.449 0.000 1.127 187 W HN 0.211 nan 8.180 nan 0.000 0.556 188 Y N -1.043 119.490 120.300 0.388 0.000 2.557 188 Y HA 0.273 4.782 4.550 -0.069 0.000 0.247 188 Y C 0.934 177.032 175.900 0.329 0.000 1.164 188 Y CA -0.612 57.683 58.100 0.326 0.000 1.218 188 Y CB -0.242 38.347 38.460 0.216 0.000 1.210 188 Y HN -0.393 nan 8.280 nan 0.000 0.529 189 R N 1.423 122.124 120.500 0.336 0.000 2.389 189 R HA 0.502 4.808 4.340 -0.057 0.000 0.295 189 R C 0.309 176.628 176.300 0.031 0.000 1.075 189 R CA -0.294 55.911 56.100 0.174 0.000 1.005 189 R CB 0.746 31.076 30.300 0.052 0.000 0.987 189 R HN 0.152 nan 8.270 nan 0.000 0.452 190 A N 5.366 128.094 122.820 -0.152 0.000 2.511 190 A HA 0.129 4.415 4.320 -0.057 0.000 0.242 190 A C -1.465 175.733 177.584 -0.643 0.000 1.069 190 A CA -1.159 50.456 52.037 -0.702 0.000 0.763 190 A CB 0.078 18.835 19.000 -0.404 0.000 1.001 190 A HN 0.521 nan 8.150 nan 0.000 0.498 191 P HA -0.240 nan 4.420 nan 0.000 0.215 191 P C 1.374 178.416 177.300 -0.431 0.000 1.157 191 P CA 1.751 64.495 63.100 -0.594 0.000 0.874 191 P CB 0.047 31.328 31.700 -0.698 0.000 0.790 192 E N -0.439 119.428 120.200 -0.556 0.000 2.265 192 E HA -0.164 4.151 4.350 -0.057 0.000 0.196 192 E C 1.605 178.110 176.600 -0.159 0.000 0.996 192 E CA 1.222 57.280 56.400 -0.570 0.000 0.832 192 E CB -1.035 28.136 29.700 -0.882 0.000 0.756 192 E HN 0.218 nan 8.360 nan 0.000 0.491 193 I N 0.941 121.389 120.570 -0.204 0.000 3.059 193 I HA -0.019 4.117 4.170 -0.057 0.000 0.270 193 I C 2.314 178.420 176.117 -0.019 0.000 1.238 193 I CA 0.789 62.014 61.300 -0.125 0.000 1.478 193 I CB -0.290 37.567 38.000 -0.240 0.000 1.097 193 I HN 0.065 nan 8.210 nan 0.000 0.455 194 M N -1.319 118.263 119.600 -0.029 0.000 2.476 194 M HA 0.040 4.486 4.480 -0.057 0.000 0.262 194 M C 0.436 176.814 176.300 0.130 0.000 1.111 194 M CA 0.649 55.975 55.300 0.043 0.000 1.127 194 M CB 0.197 32.797 32.600 0.000 0.000 1.376 194 M HN -0.019 nan 8.290 nan 0.000 0.465 195 L N 0.576 121.904 121.223 0.174 0.000 3.034 195 L HA 0.222 4.528 4.340 -0.057 0.000 0.245 195 L C 0.021 177.089 176.870 0.331 0.000 1.295 195 L CA -0.110 54.898 54.840 0.280 0.000 1.068 195 L CB -1.397 40.928 42.059 0.444 0.000 1.426 195 L HN 0.211 nan 8.230 nan 0.000 0.531 196 N N 0.342 119.182 118.700 0.235 0.000 2.718 196 N HA -0.266 4.440 4.740 -0.057 0.000 0.268 196 N C -0.224 175.422 175.510 0.227 0.000 0.965 196 N CA 0.543 53.710 53.050 0.195 0.000 0.817 196 N CB -0.280 38.258 38.487 0.085 0.000 0.914 196 N HN 0.420 nan 8.380 nan 0.000 0.558 197 W N 0.466 121.809 121.300 0.072 0.000 2.148 197 W HA -0.021 4.603 4.660 -0.059 0.000 0.347 197 W C 1.670 178.219 176.519 0.050 0.000 1.288 197 W CA -0.308 57.083 57.345 0.076 0.000 1.252 197 W CB 0.318 29.852 29.460 0.123 0.000 1.156 197 W HN 0.317 nan 8.180 nan 0.000 0.580 198 M N 1.392 121.026 119.600 0.057 0.000 2.556 198 M HA 0.023 4.469 4.480 -0.057 0.000 0.264 198 M C 0.046 176.080 176.300 -0.442 0.000 1.163 198 M CA 1.341 56.523 55.300 -0.197 0.000 1.186 198 M CB -0.245 32.182 32.600 -0.288 0.000 1.321 198 M HN 0.379 nan 8.290 nan 0.000 0.485 199 H N 1.222 120.258 119.070 -0.055 0.000 2.421 199 H HA 0.286 4.809 4.556 -0.056 0.000 0.241 199 H C -0.875 174.440 175.328 -0.022 0.000 1.428 199 H CA -0.760 55.212 56.048 -0.127 0.000 1.136 199 H CB -0.379 29.352 29.762 -0.052 0.000 1.612 199 H HN 0.222 nan 8.280 nan 0.000 0.537 200 Y N -1.572 118.842 120.300 0.189 0.000 2.296 200 Y HA 0.281 4.798 4.550 -0.055 0.000 0.343 200 Y C 0.411 176.338 175.900 0.045 0.000 1.292 200 Y CA -1.293 56.870 58.100 0.105 0.000 1.490 200 Y CB 0.420 38.906 38.460 0.044 0.000 1.359 200 Y HN 0.172 nan 8.280 nan 0.000 0.599 201 N N 0.095 118.969 118.700 0.290 0.000 2.477 201 N HA 0.136 4.842 4.740 -0.057 0.000 0.284 201 N C 0.526 176.097 175.510 0.100 0.000 1.182 201 N CA -0.482 52.651 53.050 0.138 0.000 0.949 201 N CB 1.441 39.959 38.487 0.051 0.000 1.204 201 N HN 0.827 nan 8.380 nan 0.000 0.526 202 Q N -0.462 119.311 119.800 -0.044 0.000 2.248 202 Q HA -0.151 4.154 4.340 -0.057 0.000 0.208 202 Q C 1.087 177.006 176.000 -0.135 0.000 0.984 202 Q CA 1.892 57.540 55.803 -0.258 0.000 0.875 202 Q CB -0.351 27.977 28.738 -0.683 0.000 0.910 202 Q HN 0.769 nan 8.270 nan 0.000 0.433 203 T N -1.440 113.091 114.554 -0.039 0.000 3.163 203 T HA -0.006 4.309 4.350 -0.057 0.000 0.260 203 T C 1.904 176.653 174.700 0.083 0.000 1.156 203 T CA 0.730 62.858 62.100 0.047 0.000 1.072 203 T CB -0.536 68.363 68.868 0.052 0.000 0.937 203 T HN 0.285 nan 8.240 nan 0.000 0.528 204 V N -0.009 119.924 119.914 0.032 0.000 2.469 204 V HA -0.173 3.912 4.120 -0.057 0.000 0.251 204 V C 1.947 178.103 176.094 0.104 0.000 1.064 204 V CA 1.960 64.261 62.300 0.001 0.000 1.066 204 V CB -0.685 31.043 31.823 -0.158 0.000 0.667 204 V HN 0.261 nan 8.190 nan 0.000 0.461 205 D N 0.238 120.718 120.400 0.133 0.000 2.194 205 D HA 0.058 4.663 4.640 -0.057 0.000 0.204 205 D C 2.213 178.599 176.300 0.143 0.000 0.964 205 D CA 1.107 55.198 54.000 0.151 0.000 0.846 205 D CB 0.015 40.944 40.800 0.215 0.000 0.962 205 D HN 0.431 nan 8.370 nan 0.000 0.490 206 I N 0.452 121.124 120.570 0.169 0.000 2.315 206 I HA -0.207 3.928 4.170 -0.057 0.000 0.248 206 I C 2.383 178.600 176.117 0.166 0.000 1.117 206 I CA 0.662 62.045 61.300 0.138 0.000 1.404 206 I CB -0.795 37.286 38.000 0.136 0.000 1.071 206 I HN 0.266 nan 8.210 nan 0.000 0.419 207 W N 2.340 123.664 121.300 0.040 0.000 2.335 207 W HA -0.252 4.369 4.660 -0.064 0.000 0.311 207 W C 2.566 179.140 176.519 0.092 0.000 1.213 207 W CA 1.955 59.334 57.345 0.057 0.000 1.274 207 W CB -0.299 29.178 29.460 0.028 0.000 1.148 207 W HN 0.109 nan 8.180 nan 0.000 0.498 208 S N 0.931 116.824 115.700 0.322 0.000 2.359 208 S HA -0.235 4.201 4.470 -0.057 0.000 0.223 208 S C 1.880 176.543 174.600 0.104 0.000 1.039 208 S CA 2.097 60.441 58.200 0.241 0.000 1.042 208 S CB -1.013 62.296 63.200 0.183 0.000 0.915 208 S HN 0.145 nan 8.310 nan 0.000 0.439 209 V N 1.954 121.890 119.914 0.037 0.000 2.250 209 V HA -0.258 3.827 4.120 -0.057 0.000 0.250 209 V C 2.690 178.757 176.094 -0.045 0.000 1.060 209 V CA 2.098 64.390 62.300 -0.012 0.000 1.030 209 V CB -1.761 30.052 31.823 -0.016 0.000 0.643 209 V HN 0.615 nan 8.190 nan 0.000 0.445 210 G N -0.929 107.813 108.800 -0.097 0.000 2.505 210 G HA2 -0.326 3.600 3.960 -0.057 0.000 0.220 210 G HA3 -0.326 3.600 3.960 -0.057 0.000 0.220 210 G C 1.660 176.425 174.900 -0.225 0.000 1.145 210 G CA 1.614 46.593 45.100 -0.202 0.000 0.761 210 G HN 0.595 nan 8.290 nan 0.000 0.571 211 C N 0.158 119.358 119.300 -0.167 0.000 2.475 211 C HA 0.206 4.632 4.460 -0.057 0.000 0.279 211 C C 2.802 177.835 174.990 0.071 0.000 1.322 211 C CA 0.134 59.104 59.018 -0.080 0.000 1.734 211 C CB -1.023 26.749 27.740 0.053 0.000 2.005 211 C HN 0.457 nan 8.230 nan 0.000 0.495 212 I N 1.012 121.669 120.570 0.144 0.000 2.179 212 I HA -0.306 3.829 4.170 -0.057 0.000 0.242 212 I C 2.756 178.880 176.117 0.011 0.000 1.088 212 I CA 1.878 63.236 61.300 0.098 0.000 1.357 212 I CB -0.496 37.500 38.000 -0.007 0.000 1.051 212 I HN 0.342 nan 8.210 nan 0.000 0.409 213 M N 0.873 120.447 119.600 -0.044 0.000 2.082 213 M HA -0.268 4.177 4.480 -0.057 0.000 0.258 213 M C 2.395 178.604 176.300 -0.152 0.000 1.069 213 M CA 2.381 57.630 55.300 -0.085 0.000 1.102 213 M CB -0.166 32.364 32.600 -0.117 0.000 1.336 213 M HN 0.283 nan 8.290 nan 0.000 0.404 214 A N -0.409 122.276 122.820 -0.226 0.000 1.933 214 A HA -0.232 4.054 4.320 -0.057 0.000 0.218 214 A C 1.927 179.475 177.584 -0.059 0.000 1.175 214 A CA 2.034 53.910 52.037 -0.269 0.000 0.628 214 A CB -0.861 17.970 19.000 -0.283 0.000 0.814 214 A HN 0.723 nan 8.150 nan 0.000 0.444 215 E N -0.207 119.977 120.200 -0.027 0.000 2.106 215 E HA -0.120 4.196 4.350 -0.057 0.000 0.192 215 E C 1.908 178.523 176.600 0.026 0.000 0.984 215 E CA 0.860 57.271 56.400 0.019 0.000 0.806 215 E CB -0.176 29.576 29.700 0.086 0.000 0.750 215 E HN 0.660 nan 8.360 nan 0.000 0.458 216 L N 0.444 121.678 121.223 0.019 0.000 2.046 216 L HA -0.203 4.103 4.340 -0.057 0.000 0.208 216 L C 2.482 179.374 176.870 0.038 0.000 1.077 216 L CA 0.910 55.771 54.840 0.035 0.000 0.747 216 L CB -0.451 41.634 42.059 0.042 0.000 0.896 216 L HN 0.250 nan 8.230 nan 0.000 0.432 217 L N -0.548 120.680 121.223 0.008 0.000 2.201 217 L HA -0.150 4.156 4.340 -0.057 0.000 0.212 217 L C 2.460 179.361 176.870 0.051 0.000 1.105 217 L CA 1.761 56.611 54.840 0.017 0.000 0.775 217 L CB -0.640 41.388 42.059 -0.051 0.000 0.913 217 L HN 0.494 nan 8.230 nan 0.000 0.440 218 T N -5.640 108.947 114.554 0.055 0.000 2.954 218 T HA 0.283 4.599 4.350 -0.057 0.000 0.252 218 T C 1.437 176.148 174.700 0.019 0.000 0.983 218 T CA 0.584 62.712 62.100 0.046 0.000 0.941 218 T CB 1.062 69.964 68.868 0.056 0.000 1.141 218 T HN 0.343 nan 8.240 nan 0.000 0.500 219 G N 2.568 111.381 108.800 0.022 0.000 2.176 219 G HA2 -0.252 3.674 3.960 -0.057 0.000 0.253 219 G HA3 -0.252 3.674 3.960 -0.057 0.000 0.253 219 G C 0.125 175.025 174.900 0.000 0.000 0.979 219 G CA 0.262 45.373 45.100 0.018 0.000 0.641 219 G HN 1.008 nan 8.290 nan 0.000 0.530 220 R N -0.037 120.448 120.500 -0.026 0.000 2.778 220 R HA 0.675 4.980 4.340 -0.057 0.000 0.277 220 R C -0.567 175.664 176.300 -0.114 0.000 0.977 220 R CA -0.352 55.704 56.100 -0.073 0.000 0.950 220 R CB 0.889 31.126 30.300 -0.106 0.000 1.165 220 R HN 0.011 nan 8.270 nan 0.000 0.474 221 T N 3.500 117.940 114.554 -0.190 0.000 2.817 221 T HA -0.003 4.313 4.350 -0.057 0.000 0.295 221 T C 1.212 175.661 174.700 -0.418 0.000 0.958 221 T CA -0.340 61.559 62.100 -0.336 0.000 1.157 221 T CB 0.612 69.081 68.868 -0.665 0.000 0.898 221 T HN 0.492 nan 8.240 nan 0.000 0.536 222 L N 3.589 124.534 121.223 -0.464 0.000 2.005 222 L HA 0.200 4.506 4.340 -0.057 0.000 0.207 222 L C 0.474 176.860 176.870 -0.806 0.000 1.072 222 L CA 1.808 56.226 54.840 -0.704 0.000 0.744 222 L CB -0.227 41.264 42.059 -0.947 0.000 0.895 222 L HN 0.608 nan 8.230 nan 0.000 0.433 223 F N 1.129 120.866 119.950 -0.355 0.000 2.471 223 F HA 0.394 4.883 4.527 -0.064 0.000 0.318 223 F C -1.966 173.493 175.800 -0.569 0.000 1.308 223 F CA -2.795 55.016 58.000 -0.315 0.000 1.162 223 F CB -0.007 38.911 39.000 -0.136 0.000 1.383 223 F HN 0.068 nan 8.300 nan 0.000 0.552 224 P HA 0.133 nan 4.420 nan 0.000 0.225 224 P C 0.537 177.676 177.300 -0.268 0.000 1.768 224 P CA 0.332 62.815 63.100 -1.028 0.000 0.943 224 P CB 0.270 31.526 31.700 -0.741 0.000 1.936 225 G N 0.417 109.215 108.800 -0.004 0.000 2.425 225 G HA2 0.343 4.269 3.960 -0.057 0.000 0.302 225 G HA3 0.343 4.269 3.960 -0.057 0.000 0.302 225 G C 0.858 175.930 174.900 0.288 0.000 1.159 225 G CA -0.176 45.017 45.100 0.156 0.000 0.865 225 G HN 0.092 nan 8.290 nan 0.000 0.515 226 T N 0.360 115.027 114.554 0.189 0.000 2.643 226 T HA -0.022 4.293 4.350 -0.057 0.000 0.256 226 T C 0.926 175.698 174.700 0.120 0.000 1.061 226 T CA 1.383 63.581 62.100 0.163 0.000 1.163 226 T CB -0.190 68.749 68.868 0.118 0.000 0.865 226 T HN 0.733 nan 8.240 nan 0.000 0.407 227 D N 0.020 120.490 120.400 0.117 0.000 2.449 227 D HA 0.156 4.761 4.640 -0.057 0.000 0.250 227 D C 0.499 176.881 176.300 0.135 0.000 1.050 227 D CA -0.473 53.612 54.000 0.141 0.000 1.024 227 D CB 1.178 42.103 40.800 0.209 0.000 1.218 227 D HN 0.146 nan 8.370 nan 0.000 0.566 228 H N 0.756 119.846 119.070 0.035 0.000 2.699 228 H HA -0.237 4.287 4.556 -0.054 0.000 0.288 228 H C 1.971 177.315 175.328 0.027 0.000 1.055 228 H CA 2.869 58.930 56.048 0.023 0.000 1.125 228 H CB -1.242 28.522 29.762 0.003 0.000 1.520 228 H HN 0.574 nan 8.280 nan 0.000 0.747 229 I N -0.704 119.981 120.570 0.191 0.000 2.381 229 I HA -0.260 3.876 4.170 -0.057 0.000 0.255 229 I C 1.872 178.063 176.117 0.124 0.000 1.140 229 I CA 2.454 63.837 61.300 0.139 0.000 1.404 229 I CB -0.504 37.565 38.000 0.114 0.000 1.075 229 I HN 0.302 nan 8.210 nan 0.000 0.433 230 D N -0.025 120.444 120.400 0.114 0.000 2.240 230 D HA -0.179 4.427 4.640 -0.057 0.000 0.206 230 D C 2.141 178.486 176.300 0.074 0.000 0.963 230 D CA 0.799 54.855 54.000 0.092 0.000 0.863 230 D CB -0.131 40.725 40.800 0.094 0.000 0.973 230 D HN 0.458 nan 8.370 nan 0.000 0.501 231 Q N -0.081 119.763 119.800 0.074 0.000 2.135 231 Q HA -0.104 4.201 4.340 -0.057 0.000 0.204 231 Q C 1.898 177.885 176.000 -0.021 0.000 0.981 231 Q CA 1.152 56.986 55.803 0.052 0.000 0.856 231 Q CB -0.548 28.219 28.738 0.049 0.000 0.902 231 Q HN 0.396 nan 8.270 nan 0.000 0.425 232 L N -0.212 121.006 121.223 -0.008 0.000 2.179 232 L HA -0.017 4.288 4.340 -0.057 0.000 0.208 232 L C 1.446 178.304 176.870 -0.019 0.000 1.096 232 L CA 1.693 56.508 54.840 -0.042 0.000 0.779 232 L CB -0.552 41.513 42.059 0.011 0.000 0.922 232 L HN 0.018 nan 8.230 nan 0.000 0.443 233 K N 0.005 120.421 120.400 0.026 0.000 2.057 233 K HA -0.072 4.213 4.320 -0.057 0.000 0.207 233 K C 2.204 178.821 176.600 0.028 0.000 1.049 233 K CA 1.382 57.689 56.287 0.033 0.000 0.931 233 K CB -0.781 31.748 32.500 0.050 0.000 0.714 233 K HN 0.371 nan 8.250 nan 0.000 0.440 234 L N 0.636 121.880 121.223 0.034 0.000 2.083 234 L HA -0.132 4.174 4.340 -0.057 0.000 0.209 234 L C 2.364 179.290 176.870 0.093 0.000 1.083 234 L CA 1.047 55.942 54.840 0.092 0.000 0.752 234 L CB -0.425 41.721 42.059 0.147 0.000 0.899 234 L HN 0.112 nan 8.230 nan 0.000 0.433 235 I N -0.377 120.091 120.570 -0.169 0.000 2.286 235 I HA -0.287 3.848 4.170 -0.057 0.000 0.245 235 I C 2.430 178.550 176.117 0.004 0.000 1.104 235 I CA 1.144 62.243 61.300 -0.335 0.000 1.397 235 I CB -0.254 37.471 38.000 -0.458 0.000 1.072 235 I HN 0.234 nan 8.210 nan 0.000 0.417 236 L N 0.463 121.691 121.223 0.008 0.000 2.131 236 L HA -0.179 4.126 4.340 -0.057 0.000 0.210 236 L C 2.613 179.532 176.870 0.080 0.000 1.092 236 L CA 1.310 56.178 54.840 0.047 0.000 0.759 236 L CB -0.557 41.515 42.059 0.021 0.000 0.903 236 L HN 0.203 nan 8.230 nan 0.000 0.435 237 R N -0.684 119.867 120.500 0.086 0.000 2.235 237 R HA -0.109 4.196 4.340 -0.057 0.000 0.213 237 R C 1.959 178.330 176.300 0.118 0.000 1.059 237 R CA 0.663 56.815 56.100 0.086 0.000 0.997 237 R CB -0.075 30.264 30.300 0.066 0.000 0.884 237 R HN 0.221 nan 8.270 nan 0.000 0.462 238 L N 0.058 121.397 121.223 0.193 0.000 2.189 238 L HA -0.016 4.290 4.340 -0.057 0.000 0.199 238 L C 1.723 178.775 176.870 0.304 0.000 1.074 238 L CA 1.270 56.240 54.840 0.218 0.000 0.783 238 L CB 0.190 42.413 42.059 0.274 0.000 0.955 238 L HN -0.004 nan 8.230 nan 0.000 0.460 239 V N -1.989 118.104 119.914 0.298 0.000 3.542 239 V HA 0.576 4.662 4.120 -0.057 0.000 0.296 239 V C 0.881 177.075 176.094 0.168 0.000 1.364 239 V CA -0.028 62.446 62.300 0.291 0.000 1.118 239 V CB -1.215 30.800 31.823 0.319 0.000 0.972 239 V HN 0.554 nan 8.190 nan 0.000 0.430 240 G N 1.560 110.438 108.800 0.130 0.000 2.870 240 G HA2 -0.164 3.762 3.960 -0.057 0.000 0.685 240 G HA3 -0.164 3.762 3.960 -0.057 0.000 0.685 240 G C -0.030 174.906 174.900 0.059 0.000 1.556 240 G CA 0.105 45.253 45.100 0.080 0.000 1.042 240 G HN 1.756 nan 8.290 nan 0.000 0.592 241 T N 1.544 116.119 114.554 0.036 0.000 2.928 241 T HA 0.503 4.819 4.350 -0.057 0.000 0.305 241 T C -0.360 174.354 174.700 0.023 0.000 1.035 241 T CA -0.015 62.097 62.100 0.021 0.000 1.145 241 T CB 0.793 69.664 68.868 0.005 0.000 0.963 241 T HN 0.822 nan 8.240 nan 0.000 0.545 258 Y N 1.108 121.416 120.300 0.014 0.000 2.583 258 Y HA 0.263 4.779 4.550 -0.057 0.000 0.293 258 Y C 1.604 177.515 175.900 0.017 0.000 1.157 258 Y CA 1.025 59.133 58.100 0.013 0.000 1.315 258 Y CB -0.143 38.324 38.460 0.011 0.000 1.021 258 Y HN 0.476 nan 8.280 nan 0.000 0.536 259 I N -0.262 120.273 120.570 -0.057 0.000 2.703 259 I HA -0.117 4.019 4.170 -0.057 0.000 0.259 259 I C 1.813 177.863 176.117 -0.112 0.000 1.151 259 I CA 0.582 61.803 61.300 -0.131 0.000 1.470 259 I CB -0.349 37.650 38.000 -0.002 0.000 1.112 259 I HN 0.074 nan 8.210 nan 0.000 0.437 260 Q N 1.523 121.291 119.800 -0.053 0.000 2.547 260 Q HA -0.107 4.199 4.340 -0.057 0.000 0.217 260 Q C 1.540 177.501 176.000 -0.064 0.000 0.978 260 Q CA 1.117 56.896 55.803 -0.040 0.000 0.962 260 Q CB -0.248 28.484 28.738 -0.009 0.000 0.990 260 Q HN 0.529 nan 8.270 nan 0.000 0.538 261 S N -2.271 113.351 115.700 -0.130 0.000 2.787 261 S HA 0.233 4.669 4.470 -0.057 0.000 0.255 261 S C -0.053 174.419 174.600 -0.213 0.000 1.051 261 S CA -0.644 57.470 58.200 -0.143 0.000 1.124 261 S CB 0.190 63.315 63.200 -0.125 0.000 1.104 261 S HN 0.202 nan 8.310 nan 0.000 0.623 262 L N 3.364 124.428 121.223 -0.265 0.000 2.375 262 L HA 0.507 4.813 4.340 -0.057 0.000 0.271 262 L C 0.843 177.640 176.870 -0.121 0.000 1.107 262 L CA 0.369 55.062 54.840 -0.245 0.000 0.806 262 L CB 1.313 43.196 42.059 -0.293 0.000 1.146 262 L HN 0.362 nan 8.230 nan 0.000 0.447 263 T N 2.581 117.083 114.554 -0.087 0.000 2.854 263 T HA -0.007 4.308 4.350 -0.057 0.000 0.336 263 T C 0.097 174.777 174.700 -0.034 0.000 1.095 263 T CA -0.419 61.653 62.100 -0.047 0.000 1.118 263 T CB 0.249 69.100 68.868 -0.029 0.000 1.025 263 T HN 0.519 nan 8.240 nan 0.000 0.549 264 Q N 2.971 122.759 119.800 -0.021 0.000 2.293 264 Q HA 0.326 4.632 4.340 -0.057 0.000 0.263 264 Q C -0.430 175.569 176.000 -0.002 0.000 1.002 264 Q CA 0.441 56.238 55.803 -0.010 0.000 0.910 264 Q CB 0.648 29.382 28.738 -0.007 0.000 1.185 264 Q HN 0.674 nan 8.270 nan 0.000 0.401 265 M N 5.324 124.928 119.600 0.006 0.000 2.190 265 M HA 0.366 4.812 4.480 -0.057 0.000 0.312 265 M C -2.262 174.054 176.300 0.027 0.000 0.990 265 M CA -1.830 53.481 55.300 0.018 0.000 0.927 265 M CB 2.427 35.041 32.600 0.024 0.000 1.571 265 M HN 0.263 nan 8.290 nan 0.000 0.427 266 P HA 0.218 nan 4.420 nan 0.000 0.279 266 P C -1.375 175.956 177.300 0.053 0.000 1.252 266 P CA -0.597 62.523 63.100 0.033 0.000 0.811 266 P CB 0.955 32.671 31.700 0.026 0.000 1.035 267 K N 1.719 122.153 120.400 0.057 0.000 2.322 267 K HA 0.279 4.564 4.320 -0.057 0.000 0.283 267 K C 0.127 176.788 176.600 0.100 0.000 1.042 267 K CA -0.477 55.862 56.287 0.087 0.000 0.958 267 K CB 0.252 32.791 32.500 0.064 0.000 0.984 267 K HN 0.351 nan 8.250 nan 0.000 0.473 268 M N 3.807 123.505 119.600 0.164 0.000 2.250 268 M HA 0.063 4.509 4.480 -0.057 0.000 0.344 268 M C -0.048 176.399 176.300 0.245 0.000 1.150 268 M CA 0.202 55.606 55.300 0.173 0.000 1.147 268 M CB 0.754 33.452 32.600 0.163 0.000 1.498 268 M HN 0.618 nan 8.290 nan 0.000 0.461 269 N N 3.067 121.874 118.700 0.179 0.000 2.408 269 N HA 0.062 4.767 4.740 -0.057 0.000 0.257 269 N C 0.004 175.712 175.510 0.331 0.000 1.064 269 N CA -0.250 52.911 53.050 0.186 0.000 0.952 269 N CB 0.452 38.991 38.487 0.087 0.000 1.093 269 N HN 0.593 nan 8.380 nan 0.000 0.490 270 F N 2.786 122.774 119.950 0.063 0.000 2.250 270 F HA -0.110 4.383 4.527 -0.055 0.000 0.301 270 F C 2.388 178.279 175.800 0.152 0.000 1.077 270 F CA 0.700 58.787 58.000 0.146 0.000 1.348 270 F CB -1.084 38.018 39.000 0.170 0.000 1.040 270 F HN 0.636 nan 8.300 nan 0.000 0.509 271 A N 0.222 123.195 122.820 0.256 0.000 1.930 271 A HA -0.177 4.108 4.320 -0.057 0.000 0.217 271 A C 2.047 179.683 177.584 0.087 0.000 1.175 271 A CA 1.646 53.773 52.037 0.150 0.000 0.627 271 A CB -0.732 18.324 19.000 0.092 0.000 0.815 271 A HN 0.299 nan 8.150 nan 0.000 0.443 272 N N -0.166 118.573 118.700 0.064 0.000 2.381 272 N HA -0.058 4.647 4.740 -0.057 0.000 0.182 272 N C 1.417 176.890 175.510 -0.063 0.000 1.025 272 N CA 1.281 54.335 53.050 0.007 0.000 0.888 272 N CB -0.207 38.287 38.487 0.011 0.000 0.965 272 N HN 0.326 nan 8.380 nan 0.000 0.438 273 V N -0.457 119.394 119.914 -0.105 0.000 2.326 273 V HA 0.034 4.119 4.120 -0.057 0.000 0.238 273 V C 0.354 176.151 176.094 -0.494 0.000 1.038 273 V CA 0.829 62.901 62.300 -0.380 0.000 1.032 273 V CB -0.393 31.054 31.823 -0.626 0.000 0.675 273 V HN 0.043 nan 8.190 nan 0.000 0.467 274 F N 1.168 121.055 119.950 -0.104 0.000 2.605 274 F HA 0.402 4.893 4.527 -0.060 0.000 0.352 274 F C 0.225 175.986 175.800 -0.064 0.000 1.236 274 F CA -0.516 57.420 58.000 -0.106 0.000 1.267 274 F CB -0.667 38.255 39.000 -0.131 0.000 1.632 274 F HN -0.011 nan 8.300 nan 0.000 0.639 275 I N 2.544 123.126 120.570 0.020 0.000 2.593 275 I HA 0.182 4.318 4.170 -0.057 0.000 0.304 275 I C 1.195 177.332 176.117 0.033 0.000 1.176 275 I CA 0.639 61.948 61.300 0.015 0.000 1.533 275 I CB -0.660 37.326 38.000 -0.023 0.000 1.492 275 I HN 0.746 nan 8.210 nan 0.000 0.704 276 G N 3.871 112.699 108.800 0.047 0.000 3.514 276 G HA2 -0.050 3.876 3.960 -0.057 0.000 0.197 276 G HA3 -0.050 3.876 3.960 -0.057 0.000 0.197 276 G C 0.518 175.442 174.900 0.040 0.000 1.098 276 G CA -0.313 44.809 45.100 0.038 0.000 0.884 276 G HN 0.783 nan 8.290 nan 0.000 0.433 277 A N 1.195 124.045 122.820 0.050 0.000 2.573 277 A HA 0.369 4.654 4.320 -0.057 0.000 0.250 277 A C 0.834 178.418 177.584 0.001 0.000 1.049 277 A CA 0.858 52.900 52.037 0.009 0.000 0.767 277 A CB -0.240 18.736 19.000 -0.040 0.000 0.965 277 A HN 1.247 nan 8.150 nan 0.000 0.514 278 N N 4.116 122.824 118.700 0.014 0.000 2.030 278 N HA -0.091 4.615 4.740 -0.057 0.000 0.292 278 N C -1.197 174.300 175.510 -0.021 0.000 1.315 278 N CA -0.663 52.406 53.050 0.032 0.000 0.810 278 N CB 0.588 39.157 38.487 0.136 0.000 1.048 278 N HN 0.391 nan 8.380 nan 0.000 0.492 279 P HA -0.147 nan 4.420 nan 0.000 0.226 279 P C 1.341 178.632 177.300 -0.015 0.000 1.146 279 P CA 1.026 64.125 63.100 -0.002 0.000 0.773 279 P CB 0.281 31.991 31.700 0.016 0.000 0.772 280 L N -1.055 120.168 121.223 -0.000 0.000 2.209 280 L HA 0.018 4.324 4.340 -0.057 0.000 0.207 280 L C 2.691 179.386 176.870 -0.293 0.000 1.094 280 L CA 0.998 55.853 54.840 0.025 0.000 0.790 280 L CB -0.961 41.233 42.059 0.225 0.000 0.932 280 L HN -0.073 nan 8.230 nan 0.000 0.447 281 A N 0.094 122.565 122.820 -0.582 0.000 1.877 281 A HA -0.156 4.130 4.320 -0.057 0.000 0.216 281 A C 2.307 179.576 177.584 -0.526 0.000 1.186 281 A CA 1.841 53.300 52.037 -0.964 0.000 0.620 281 A CB -0.799 17.797 19.000 -0.673 0.000 0.822 281 A HN 0.173 nan 8.150 nan 0.000 0.443 282 V N 0.494 120.237 119.914 -0.285 0.000 2.343 282 V HA -0.261 3.825 4.120 -0.057 0.000 0.247 282 V C 2.347 178.390 176.094 -0.085 0.000 1.051 282 V CA 2.478 64.694 62.300 -0.140 0.000 1.036 282 V CB -0.892 30.930 31.823 -0.001 0.000 0.654 282 V HN 0.714 nan 8.190 nan 0.000 0.451 283 D N -0.083 120.272 120.400 -0.075 0.000 2.097 283 D HA -0.195 4.411 4.640 -0.057 0.000 0.195 283 D C 1.970 178.230 176.300 -0.067 0.000 0.989 283 D CA 1.265 55.254 54.000 -0.019 0.000 0.827 283 D CB -0.194 40.654 40.800 0.079 0.000 0.966 283 D HN 0.243 nan 8.370 nan 0.000 0.456 284 L N 0.307 121.379 121.223 -0.252 0.000 2.042 284 L HA -0.105 4.201 4.340 -0.057 0.000 0.210 284 L C 2.174 178.906 176.870 -0.231 0.000 1.076 284 L CA 1.528 56.105 54.840 -0.438 0.000 0.749 284 L CB -0.695 40.912 42.059 -0.754 0.000 0.893 284 L HN 0.238 nan 8.230 nan 0.000 0.432 285 L N -0.809 120.282 121.223 -0.219 0.000 2.046 285 L HA -0.234 4.072 4.340 -0.057 0.000 0.208 285 L C 2.558 179.451 176.870 0.038 0.000 1.077 285 L CA 1.657 56.415 54.840 -0.137 0.000 0.747 285 L CB -0.455 41.470 42.059 -0.223 0.000 0.896 285 L HN 0.416 nan 8.230 nan 0.000 0.432 286 E N 0.205 120.428 120.200 0.038 0.000 2.209 286 E HA -0.249 4.067 4.350 -0.057 0.000 0.196 286 E C 1.882 178.444 176.600 -0.063 0.000 0.993 286 E CA 1.194 57.531 56.400 -0.106 0.000 0.819 286 E CB 0.210 29.773 29.700 -0.228 0.000 0.745 286 E HN 0.389 nan 8.360 nan 0.000 0.477 287 K N -0.841 119.540 120.400 -0.030 0.000 2.356 287 K HA 0.095 4.381 4.320 -0.057 0.000 0.195 287 K C 1.852 178.468 176.600 0.026 0.000 1.037 287 K CA 0.279 56.567 56.287 0.002 0.000 1.014 287 K CB 0.245 32.755 32.500 0.016 0.000 0.815 287 K HN 0.168 nan 8.250 nan 0.000 0.507 288 M N 0.254 119.856 119.600 0.004 0.000 2.325 288 M HA 0.030 4.476 4.480 -0.057 0.000 0.265 288 M C 0.582 176.897 176.300 0.025 0.000 1.094 288 M CA 1.007 56.313 55.300 0.010 0.000 1.161 288 M CB 0.327 32.895 32.600 -0.053 0.000 1.358 288 M HN -0.035 nan 8.290 nan 0.000 0.446 289 L N 1.559 122.769 121.223 -0.022 0.000 2.719 289 L HA 0.260 4.566 4.340 -0.057 0.000 0.236 289 L C -0.939 176.077 176.870 0.243 0.000 1.285 289 L CA -0.627 54.127 54.840 -0.144 0.000 1.222 289 L CB -0.320 41.575 42.059 -0.274 0.000 1.493 289 L HN -0.073 nan 8.230 nan 0.000 0.415 290 V N 0.955 121.081 119.914 0.354 0.000 2.513 290 V HA 0.214 4.300 4.120 -0.057 0.000 0.299 290 V C 1.174 177.480 176.094 0.354 0.000 1.035 290 V CA -0.565 61.908 62.300 0.288 0.000 0.889 290 V CB 2.806 34.719 31.823 0.151 0.000 0.988 290 V HN 0.470 nan 8.190 nan 0.000 0.440 291 L N 1.131 122.482 121.223 0.213 0.000 2.027 291 L HA 0.004 4.310 4.340 -0.057 0.000 0.206 291 L C 1.182 178.023 176.870 -0.048 0.000 1.074 291 L CA 1.409 56.268 54.840 0.031 0.000 0.745 291 L CB -0.036 42.026 42.059 0.006 0.000 0.898 291 L HN 0.807 nan 8.230 nan 0.000 0.433 292 D N 0.040 120.439 120.400 -0.002 0.000 2.349 292 D HA -0.058 4.548 4.640 -0.057 0.000 0.266 292 D C 1.354 177.647 176.300 -0.012 0.000 1.293 292 D CA 0.252 54.241 54.000 -0.019 0.000 0.926 292 D CB 1.173 41.979 40.800 0.010 0.000 1.090 292 D HN 0.161 nan 8.370 nan 0.000 0.502 293 S N 2.416 118.080 115.700 -0.060 0.000 2.500 293 S HA -0.150 4.286 4.470 -0.057 0.000 0.239 293 S C 1.035 175.637 174.600 0.003 0.000 0.989 293 S CA 0.608 58.786 58.200 -0.037 0.000 0.951 293 S CB 0.118 63.263 63.200 -0.092 0.000 0.759 293 S HN 0.492 nan 8.310 nan 0.000 0.523 294 D N 1.651 122.056 120.400 0.008 0.000 2.277 294 D HA 0.019 4.625 4.640 -0.057 0.000 0.208 294 D C 1.524 177.841 176.300 0.027 0.000 0.962 294 D CA 0.828 54.841 54.000 0.021 0.000 0.865 294 D CB -0.006 40.808 40.800 0.024 0.000 0.939 294 D HN 0.582 nan 8.370 nan 0.000 0.510 295 K N 0.310 120.728 120.400 0.032 0.000 2.353 295 K HA 0.140 4.425 4.320 -0.057 0.000 0.195 295 K C 0.809 177.438 176.600 0.049 0.000 1.031 295 K CA -0.280 56.029 56.287 0.037 0.000 1.079 295 K CB 0.979 33.499 32.500 0.033 0.000 0.857 295 K HN -0.122 nan 8.250 nan 0.000 0.535 296 R N 2.058 122.594 120.500 0.061 0.000 2.442 296 R HA 0.156 4.462 4.340 -0.057 0.000 0.291 296 R C 0.091 176.433 176.300 0.070 0.000 1.069 296 R CA -0.095 56.054 56.100 0.081 0.000 1.022 296 R CB 0.396 30.760 30.300 0.108 0.000 0.976 296 R HN 0.124 nan 8.270 nan 0.000 0.443 297 I N 3.180 123.793 120.570 0.072 0.000 2.813 297 I HA -0.076 4.059 4.170 -0.057 0.000 0.287 297 I C 0.838 177.001 176.117 0.077 0.000 1.196 297 I CA 0.451 61.794 61.300 0.072 0.000 1.421 297 I CB 0.859 38.906 38.000 0.078 0.000 1.365 297 I HN 0.753 nan 8.210 nan 0.000 0.591 298 T N 3.731 118.330 114.554 0.075 0.000 2.788 298 T HA 0.369 4.684 4.350 -0.057 0.000 0.280 298 T C 1.132 175.887 174.700 0.093 0.000 0.984 298 T CA -0.116 62.032 62.100 0.081 0.000 0.972 298 T CB 1.405 70.315 68.868 0.070 0.000 1.039 298 T HN 0.715 nan 8.240 nan 0.000 0.530 299 A N 0.903 123.791 122.820 0.113 0.000 1.883 299 A HA 0.131 4.416 4.320 -0.057 0.000 0.217 299 A C 2.682 180.295 177.584 0.049 0.000 1.186 299 A CA 2.094 54.173 52.037 0.069 0.000 0.624 299 A CB -1.636 17.409 19.000 0.074 0.000 0.822 299 A HN 1.266 nan 8.150 nan 0.000 0.444 300 A N -0.838 122.025 122.820 0.071 0.000 1.898 300 A HA -0.187 4.098 4.320 -0.057 0.000 0.216 300 A C 2.103 179.744 177.584 0.095 0.000 1.181 300 A CA 1.646 53.731 52.037 0.079 0.000 0.620 300 A CB -0.574 18.474 19.000 0.080 0.000 0.819 300 A HN 0.661 nan 8.150 nan 0.000 0.442 301 Q N -0.600 119.255 119.800 0.093 0.000 2.167 301 Q HA -0.029 4.276 4.340 -0.057 0.000 0.202 301 Q C 2.284 178.368 176.000 0.140 0.000 0.970 301 Q CA 1.285 57.150 55.803 0.103 0.000 0.855 301 Q CB -0.345 28.449 28.738 0.095 0.000 0.911 301 Q HN 0.685 nan 8.270 nan 0.000 0.438 302 A N 0.614 123.520 122.820 0.143 0.000 1.970 302 A HA -0.066 4.219 4.320 -0.057 0.000 0.216 302 A C 1.998 179.766 177.584 0.305 0.000 1.170 302 A CA 0.653 52.821 52.037 0.218 0.000 0.645 302 A CB -0.446 18.651 19.000 0.162 0.000 0.816 302 A HN 0.274 nan 8.150 nan 0.000 0.447 303 L N -0.740 120.561 121.223 0.131 0.000 2.131 303 L HA -0.193 4.113 4.340 -0.057 0.000 0.210 303 L C 2.785 179.687 176.870 0.053 0.000 1.092 303 L CA 1.016 55.925 54.840 0.114 0.000 0.759 303 L CB -0.307 41.825 42.059 0.122 0.000 0.903 303 L HN 0.441 nan 8.230 nan 0.000 0.435 304 A N -2.198 120.586 122.820 -0.061 0.000 2.208 304 A HA -0.082 4.203 4.320 -0.057 0.000 0.209 304 A C 1.068 178.595 177.584 -0.095 0.000 1.161 304 A CA -0.017 51.791 52.037 -0.381 0.000 0.782 304 A CB -0.613 18.326 19.000 -0.102 0.000 0.816 304 A HN 0.342 nan 8.150 nan 0.000 0.477 305 H N 0.004 119.120 119.070 0.077 0.000 2.871 305 H HA 0.268 4.790 4.556 -0.056 0.000 0.355 305 H C 1.446 176.830 175.328 0.092 0.000 1.092 305 H CA 0.464 56.580 56.048 0.113 0.000 1.420 305 H CB 1.071 30.947 29.762 0.190 0.000 1.400 305 H HN 0.147 nan 8.280 nan 0.000 0.604 306 A N 5.028 127.674 122.820 -0.291 0.000 2.024 306 A HA -0.260 4.026 4.320 -0.057 0.000 0.220 306 A C 1.998 179.632 177.584 0.082 0.000 1.164 306 A CA 1.356 53.327 52.037 -0.109 0.000 0.643 306 A CB -0.940 17.940 19.000 -0.201 0.000 0.806 306 A HN 0.853 nan 8.150 nan 0.000 0.451 307 Y N -0.583 119.808 120.300 0.152 0.000 2.315 307 Y HA -0.169 4.346 4.550 -0.058 0.000 0.288 307 Y C 0.821 176.559 175.900 -0.271 0.000 1.154 307 Y CA 1.203 59.220 58.100 -0.137 0.000 1.229 307 Y CB -0.297 37.920 38.460 -0.404 0.000 0.980 307 Y HN 0.308 nan 8.280 nan 0.000 0.540 308 F N -0.998 119.066 119.950 0.189 0.000 2.668 308 F HA 0.385 4.877 4.527 -0.059 0.000 0.297 308 F C 1.910 177.762 175.800 0.088 0.000 1.124 308 F CA 0.098 58.176 58.000 0.131 0.000 1.353 308 F CB -0.837 38.336 39.000 0.290 0.000 0.992 308 F HN 0.057 nan 8.300 nan 0.000 0.524 309 A N -0.062 122.836 122.820 0.130 0.000 1.948 309 A HA -0.286 4.000 4.320 -0.057 0.000 0.220 309 A C 2.219 179.793 177.584 -0.017 0.000 1.177 309 A CA 1.879 53.960 52.037 0.074 0.000 0.636 309 A CB -0.451 18.557 19.000 0.013 0.000 0.815 309 A HN 0.362 nan 8.150 nan 0.000 0.449 310 Q N -1.921 117.785 119.800 -0.156 0.000 2.297 310 Q HA -0.070 4.236 4.340 -0.057 0.000 0.204 310 Q C 1.018 176.672 176.000 -0.575 0.000 0.962 310 Q CA 1.659 57.217 55.803 -0.408 0.000 0.879 310 Q CB -0.298 28.070 28.738 -0.617 0.000 0.947 310 Q HN 0.795 nan 8.270 nan 0.000 0.462 311 Y N -2.614 117.573 120.300 -0.188 0.000 2.526 311 Y HA 0.220 4.736 4.550 -0.056 0.000 0.265 311 Y C 0.287 175.936 175.900 -0.418 0.000 1.092 311 Y CA -0.323 57.501 58.100 -0.461 0.000 1.277 311 Y CB -0.154 37.691 38.460 -1.026 0.000 1.228 311 Y HN 0.046 nan 8.280 nan 0.000 0.507 312 H N 2.069 121.091 119.070 -0.081 0.000 3.107 312 H HA 0.183 4.704 4.556 -0.058 0.000 0.301 312 H C -0.971 174.424 175.328 0.111 0.000 0.981 312 H CA 0.240 56.372 56.048 0.140 0.000 1.443 312 H CB 0.144 30.035 29.762 0.214 0.000 1.479 312 H HN 0.103 nan 8.280 nan 0.000 0.564 313 D N 7.017 127.278 120.400 -0.232 0.000 2.336 313 D HA 0.166 4.772 4.640 -0.057 0.000 0.248 313 D C -2.067 174.096 176.300 -0.229 0.000 1.326 313 D CA -1.973 51.905 54.000 -0.202 0.000 0.973 313 D CB 1.417 42.200 40.800 -0.027 0.000 1.255 313 D HN 0.331 nan 8.370 nan 0.000 0.558 314 P HA -0.103 nan 4.420 nan 0.000 0.218 314 P C 0.753 178.038 177.300 -0.025 0.000 1.148 314 P CA 0.718 63.730 63.100 -0.147 0.000 0.822 314 P CB 0.501 32.161 31.700 -0.067 0.000 0.784 315 D N -0.498 119.891 120.400 -0.019 0.000 2.349 315 D HA -0.061 4.545 4.640 -0.057 0.000 0.224 315 D C -0.024 176.290 176.300 0.023 0.000 1.029 315 D CA 0.456 54.462 54.000 0.011 0.000 0.879 315 D CB -0.347 40.458 40.800 0.008 0.000 0.906 315 D HN -0.007 nan 8.370 nan 0.000 0.528 316 D N 0.365 120.782 120.400 0.028 0.000 2.938 316 D HA 0.122 4.728 4.640 -0.057 0.000 0.369 316 D C -0.816 175.526 176.300 0.071 0.000 1.301 316 D CA -0.140 53.887 54.000 0.045 0.000 0.805 316 D CB -0.091 40.735 40.800 0.042 0.000 1.161 316 D HN -0.043 nan 8.370 nan 0.000 0.474 317 E N 1.489 121.737 120.200 0.079 0.000 3.935 317 E HA 0.211 4.527 4.350 -0.057 0.000 0.226 317 E C -2.365 174.315 176.600 0.133 0.000 1.220 317 E CA -1.393 55.069 56.400 0.104 0.000 1.226 317 E CB 1.455 31.209 29.700 0.090 0.000 1.237 317 E HN 0.282 nan 8.360 nan 0.000 0.417 318 P HA 0.138 nan 4.420 nan 0.000 0.276 318 P C -0.029 177.432 177.300 0.269 0.000 1.261 318 P CA -0.396 62.821 63.100 0.196 0.000 0.800 318 P CB 1.207 33.025 31.700 0.197 0.000 1.066 319 V N -2.879 117.157 119.914 0.203 0.000 3.177 319 V HA 0.844 4.929 4.120 -0.057 0.000 0.319 319 V C 0.143 176.288 176.094 0.085 0.000 1.125 319 V CA -1.464 60.906 62.300 0.117 0.000 1.029 319 V CB 0.600 32.446 31.823 0.038 0.000 1.119 319 V HN 0.718 nan 8.190 nan 0.000 0.452 320 A N 0.567 123.239 122.820 -0.246 0.000 2.425 320 A HA 0.375 4.660 4.320 -0.057 0.000 0.249 320 A C 0.061 177.678 177.584 0.055 0.000 1.084 320 A CA -0.037 51.873 52.037 -0.213 0.000 0.781 320 A CB -0.638 18.099 19.000 -0.440 0.000 1.019 320 A HN 1.007 nan 8.150 nan 0.000 0.490 321 D N 2.370 122.868 120.400 0.163 0.000 2.472 321 D HA 0.255 4.861 4.640 -0.057 0.000 0.237 321 D C -1.877 174.570 176.300 0.246 0.000 1.141 321 D CA 0.164 54.273 54.000 0.182 0.000 0.875 321 D CB 0.472 41.353 40.800 0.135 0.000 1.192 321 D HN 0.379 nan 8.370 nan 0.000 0.450 322 P HA 0.001 nan 4.420 nan 0.000 0.266 322 P C -1.208 176.154 177.300 0.104 0.000 1.195 322 P CA -0.037 63.114 63.100 0.085 0.000 0.768 322 P CB 0.474 32.210 31.700 0.060 0.000 0.838 323 Q N 0.373 120.156 119.800 -0.028 0.000 2.348 323 Q HA 0.533 4.839 4.340 -0.057 0.000 0.271 323 Q C -0.780 175.218 176.000 -0.003 0.000 1.067 323 Q CA -1.045 54.719 55.803 -0.065 0.000 0.839 323 Q CB 1.258 29.770 28.738 -0.377 0.000 1.354 323 Q HN 0.267 nan 8.270 nan 0.000 0.447 324 D N 0.754 121.187 120.400 0.055 0.000 2.304 324 D HA 0.081 4.686 4.640 -0.057 0.000 0.250 324 D C -0.672 175.682 176.300 0.089 0.000 1.107 324 D CA -0.050 53.995 54.000 0.074 0.000 0.885 324 D CB 1.233 42.101 40.800 0.113 0.000 1.192 324 D HN 0.487 nan 8.370 nan 0.000 0.436 325 Q N 1.123 120.923 119.800 -0.000 0.000 2.144 325 Q HA 0.147 4.453 4.340 -0.057 0.000 0.305 325 Q C 1.083 176.954 176.000 -0.215 0.000 0.876 325 Q CA -0.163 55.535 55.803 -0.176 0.000 1.130 325 Q CB 0.347 28.952 28.738 -0.221 0.000 1.267 325 Q HN 0.496 nan 8.270 nan 0.000 0.433 326 S N -0.612 115.079 115.700 -0.015 0.000 2.359 326 S HA -0.223 4.212 4.470 -0.057 0.000 0.224 326 S C 1.792 176.419 174.600 0.044 0.000 1.035 326 S CA 1.362 59.577 58.200 0.025 0.000 1.018 326 S CB -0.733 62.526 63.200 0.097 0.000 0.876 326 S HN 0.609 nan 8.310 nan 0.000 0.448 327 F N 2.211 122.269 119.950 0.180 0.000 2.250 327 F HA 0.068 4.560 4.527 -0.058 0.000 0.301 327 F C 2.111 178.105 175.800 0.324 0.000 1.077 327 F CA 1.212 59.374 58.000 0.270 0.000 1.348 327 F CB -0.691 38.583 39.000 0.456 0.000 1.040 327 F HN 0.061 nan 8.300 nan 0.000 0.509 328 E N 1.073 120.846 120.200 -0.713 0.000 2.171 328 E HA -0.197 4.118 4.350 -0.057 0.000 0.197 328 E C 2.078 178.642 176.600 -0.059 0.000 0.997 328 E CA 1.635 57.733 56.400 -0.503 0.000 0.810 328 E CB -0.385 28.997 29.700 -0.530 0.000 0.738 328 E HN 0.651 nan 8.360 nan 0.000 0.467 329 S N -0.215 115.483 115.700 -0.002 0.000 2.572 329 S HA 0.198 4.634 4.470 -0.057 0.000 0.228 329 S C 0.686 175.354 174.600 0.113 0.000 0.963 329 S CA -0.472 57.757 58.200 0.048 0.000 0.939 329 S CB 0.409 63.615 63.200 0.010 0.000 0.804 329 S HN -0.015 nan 8.310 nan 0.000 0.480 330 R N 2.279 122.905 120.500 0.211 0.000 2.500 330 R HA 0.336 4.641 4.340 -0.057 0.000 0.275 330 R C -0.967 175.505 176.300 0.286 0.000 1.051 330 R CA -0.272 55.948 56.100 0.201 0.000 1.088 330 R CB 0.334 30.718 30.300 0.140 0.000 1.063 330 R HN 0.426 nan 8.270 nan 0.000 0.511 331 D N 2.682 123.184 120.400 0.171 0.000 2.441 331 D HA 0.224 4.829 4.640 -0.057 0.000 0.287 331 D C -0.094 176.278 176.300 0.120 0.000 1.198 331 D CA -0.305 53.811 54.000 0.194 0.000 0.894 331 D CB 0.259 41.132 40.800 0.122 0.000 1.070 331 D HN 0.207 nan 8.370 nan 0.000 0.499 332 L N -0.542 120.760 121.223 0.131 0.000 2.376 332 L HA 0.549 4.854 4.340 -0.057 0.000 0.267 332 L C 0.764 177.660 176.870 0.044 0.000 1.035 332 L CA -1.368 53.404 54.840 -0.114 0.000 0.800 332 L CB 0.920 42.580 42.059 -0.664 0.000 1.290 332 L HN -0.012 nan 8.230 nan 0.000 0.462 333 L N 0.537 121.737 121.223 -0.040 0.000 2.439 333 L HA 0.275 4.580 4.340 -0.057 0.000 0.259 333 L C 1.342 178.269 176.870 0.096 0.000 1.129 333 L CA -0.545 54.320 54.840 0.042 0.000 0.803 333 L CB 0.947 43.002 42.059 -0.008 0.000 1.161 333 L HN 0.591 nan 8.230 nan 0.000 0.462 334 I N 0.300 120.952 120.570 0.136 0.000 2.335 334 I HA -0.245 3.890 4.170 -0.057 0.000 0.251 334 I C 1.196 177.344 176.117 0.051 0.000 1.129 334 I CA 1.388 62.788 61.300 0.167 0.000 1.402 334 I CB -0.224 37.848 38.000 0.120 0.000 1.069 334 I HN 0.733 nan 8.210 nan 0.000 0.424 335 D N 0.280 120.669 120.400 -0.019 0.000 2.355 335 D HA -0.073 4.532 4.640 -0.057 0.000 0.218 335 D C 1.946 178.174 176.300 -0.120 0.000 1.004 335 D CA 0.530 54.482 54.000 -0.080 0.000 0.880 335 D CB 0.111 40.868 40.800 -0.071 0.000 0.911 335 D HN 0.360 nan 8.370 nan 0.000 0.528 336 E N -0.906 119.201 120.200 -0.156 0.000 2.060 336 E HA -0.061 4.255 4.350 -0.057 0.000 0.189 336 E C 1.518 177.902 176.600 -0.359 0.000 0.974 336 E CA 0.347 56.572 56.400 -0.291 0.000 0.808 336 E CB -0.027 29.436 29.700 -0.395 0.000 0.768 336 E HN 0.372 nan 8.360 nan 0.000 0.453 337 W N 1.728 122.935 121.300 -0.155 0.000 2.374 337 W HA -0.118 4.509 4.660 -0.055 0.000 0.288 337 W C 2.407 178.812 176.519 -0.189 0.000 1.218 337 W CA 0.640 57.873 57.345 -0.187 0.000 1.245 337 W CB 0.114 29.542 29.460 -0.054 0.000 1.126 337 W HN -0.013 nan 8.180 nan 0.000 0.545 338 K N -0.106 120.244 120.400 -0.082 0.000 2.116 338 K HA -0.118 4.168 4.320 -0.057 0.000 0.203 338 K C 2.325 178.893 176.600 -0.053 0.000 1.052 338 K CA 1.219 57.297 56.287 -0.348 0.000 0.952 338 K CB -0.350 31.829 32.500 -0.536 0.000 0.729 338 K HN -0.046 nan 8.250 nan 0.000 0.446 339 S N 1.151 116.798 115.700 -0.089 0.000 2.353 339 S HA -0.116 4.320 4.470 -0.057 0.000 0.222 339 S C 1.950 176.542 174.600 -0.013 0.000 1.035 339 S CA 1.140 59.304 58.200 -0.060 0.000 1.025 339 S CB -0.238 62.893 63.200 -0.114 0.000 0.902 339 S HN 0.281 nan 8.310 nan 0.000 0.440 340 L N 0.522 121.682 121.223 -0.105 0.000 2.046 340 L HA -0.113 4.193 4.340 -0.057 0.000 0.208 340 L C 2.755 179.721 176.870 0.160 0.000 1.077 340 L CA 1.706 56.476 54.840 -0.116 0.000 0.747 340 L CB -1.272 40.424 42.059 -0.605 0.000 0.896 340 L HN 0.366 nan 8.230 nan 0.000 0.432 341 T N -1.206 113.515 114.554 0.279 0.000 2.746 341 T HA -0.265 4.051 4.350 -0.057 0.000 0.267 341 T C 1.693 176.518 174.700 0.208 0.000 1.039 341 T CA 1.466 63.838 62.100 0.453 0.000 1.142 341 T CB -0.423 68.834 68.868 0.648 0.000 0.866 341 T HN 0.293 nan 8.240 nan 0.000 0.444 342 Y N 2.636 122.856 120.300 -0.135 0.000 2.114 342 Y HA -0.221 4.295 4.550 -0.058 0.000 0.282 342 Y C 1.938 177.690 175.900 -0.248 0.000 1.165 342 Y CA 1.692 59.425 58.100 -0.611 0.000 1.148 342 Y CB -0.446 37.590 38.460 -0.707 0.000 0.972 342 Y HN 0.197 nan 8.280 nan 0.000 0.504 343 D N -0.314 120.047 120.400 -0.064 0.000 2.219 343 D HA -0.125 4.480 4.640 -0.057 0.000 0.205 343 D C 1.932 178.208 176.300 -0.041 0.000 0.970 343 D CA 1.032 54.991 54.000 -0.068 0.000 0.851 343 D CB -0.149 40.672 40.800 0.035 0.000 0.943 343 D HN 0.425 nan 8.370 nan 0.000 0.488 344 E N 0.570 120.792 120.200 0.038 0.000 2.046 344 E HA -0.057 4.259 4.350 -0.057 0.000 0.190 344 E C 2.481 179.112 176.600 0.050 0.000 0.982 344 E CA 0.169 56.616 56.400 0.079 0.000 0.800 344 E CB -0.495 29.280 29.700 0.125 0.000 0.756 344 E HN 0.106 nan 8.360 nan 0.000 0.449 345 V N 1.877 121.779 119.914 -0.021 0.000 2.252 345 V HA -0.266 3.820 4.120 -0.057 0.000 0.249 345 V C 2.339 178.408 176.094 -0.042 0.000 1.056 345 V CA 1.445 63.721 62.300 -0.040 0.000 1.022 345 V CB -0.424 31.320 31.823 -0.132 0.000 0.641 345 V HN 0.213 nan 8.190 nan 0.000 0.445 346 I N 1.085 121.516 120.570 -0.231 0.000 2.264 346 I HA -0.183 3.953 4.170 -0.057 0.000 0.248 346 I C 2.546 178.647 176.117 -0.026 0.000 1.111 346 I CA 2.354 63.542 61.300 -0.188 0.000 1.382 346 I CB -1.329 36.472 38.000 -0.331 0.000 1.060 346 I HN 0.571 nan 8.210 nan 0.000 0.418 347 S N -0.388 115.314 115.700 0.004 0.000 2.528 347 S HA -0.019 4.417 4.470 -0.057 0.000 0.219 347 S C 0.892 175.533 174.600 0.068 0.000 0.985 347 S CA -0.493 57.725 58.200 0.030 0.000 0.914 347 S CB -0.848 62.370 63.200 0.030 0.000 0.776 347 S HN 0.219 nan 8.310 nan 0.000 0.526 348 F N 3.041 122.988 119.950 -0.006 0.000 2.629 348 F HA 0.386 4.879 4.527 -0.056 0.000 0.377 348 F C -0.428 175.386 175.800 0.023 0.000 1.101 348 F CA -0.149 57.861 58.000 0.016 0.000 1.301 348 F CB 0.528 39.546 39.000 0.029 0.000 1.062 348 F HN -0.064 nan 8.300 nan 0.000 0.583 349 V N 8.353 127.612 119.914 -1.091 0.000 2.487 349 V HA 0.384 4.470 4.120 -0.057 0.000 0.298 349 V C -1.935 173.423 176.094 -1.227 0.000 1.028 349 V CA -1.606 60.167 62.300 -0.877 0.000 0.860 349 V CB 1.601 33.194 31.823 -0.384 0.000 0.991 349 V HN 0.729 nan 8.190 nan 0.000 0.427 350 P HA 0.365 nan 4.420 nan 0.000 0.276 350 P C -2.794 174.427 177.300 -0.131 0.000 1.244 350 P CA -1.806 61.160 63.100 -0.224 0.000 0.801 350 P CB -0.029 31.735 31.700 0.107 0.000 1.006 351 P HA 0.070 nan 4.420 nan 0.000 0.265 351 P C -1.341 175.937 177.300 -0.037 0.000 1.193 351 P CA -0.714 62.370 63.100 -0.026 0.000 0.765 351 P CB -0.683 31.018 31.700 0.002 0.000 0.823 352 P HA -0.071 nan 4.420 nan 0.000 0.216 352 P C -0.626 176.652 177.300 -0.036 0.000 1.150 352 P CA 1.431 64.506 63.100 -0.042 0.000 0.837 352 P CB 0.492 32.169 31.700 -0.039 0.000 0.786 353 L N 0.000 121.200 121.223 -0.038 0.000 2.949 353 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 353 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 353 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502