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 1kif_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 R N 0.951 121.469 120.500 0.030 0.000 2.298 2 R HA 0.697 5.037 4.340 -0.000 0.000 0.310 2 R C -1.205 175.107 176.300 0.020 0.000 1.068 2 R CA -0.352 55.758 56.100 0.018 0.000 0.957 2 R CB 1.026 31.329 30.300 0.005 0.000 1.003 2 R HN 0.388 nan 8.270 nan 0.000 0.454 3 V N 3.587 123.498 119.914 -0.005 0.000 2.789 3 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 3 V C -0.688 175.348 176.094 -0.097 0.000 1.073 3 V CA -0.816 61.469 62.300 -0.024 0.000 0.921 3 V CB 2.419 34.212 31.823 -0.050 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.195 124.036 119.914 -0.121 0.000 2.623 4 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 4 V C -0.597 175.406 176.094 -0.151 0.000 1.054 4 V CA -0.580 61.587 62.300 -0.223 0.000 0.882 4 V CB 2.243 33.890 31.823 -0.294 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.022 125.839 119.914 -0.162 0.000 2.427 5 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 5 V C -0.159 175.921 176.094 -0.022 0.000 1.034 5 V CA -0.441 61.817 62.300 -0.069 0.000 0.893 5 V CB 1.832 33.611 31.823 -0.072 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.309 124.917 120.570 0.063 0.000 2.354 6 I HA 0.770 4.940 4.170 -0.000 0.000 0.286 6 I C 0.538 176.732 176.117 0.127 0.000 1.007 6 I CA -0.065 61.307 61.300 0.119 0.000 1.167 6 I CB 1.367 39.463 38.000 0.159 0.000 1.320 6 I HN 0.869 nan 8.210 nan 0.000 0.458 7 G N 4.277 113.149 108.800 0.119 0.000 2.521 7 G HA2 0.289 4.249 3.960 -0.000 0.000 0.589 7 G HA3 0.289 4.249 3.960 -0.000 0.000 0.589 7 G C -0.681 174.306 174.900 0.145 0.000 1.501 7 G CA -0.221 44.954 45.100 0.125 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.680 123.591 122.820 0.151 0.000 2.594 8 A HA 0.799 5.119 4.320 -0.000 0.000 0.292 8 A C 1.123 178.828 177.584 0.203 0.000 1.026 8 A CA 1.140 53.329 52.037 0.254 0.000 0.983 8 A CB -0.019 19.254 19.000 0.456 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.328 107.566 108.800 0.158 0.000 2.525 9 G HA2 0.376 4.336 3.960 -0.000 0.000 0.287 9 G HA3 0.376 4.336 3.960 -0.000 0.000 0.287 9 G C 1.105 176.059 174.900 0.089 0.000 1.350 9 G CA 0.390 45.570 45.100 0.132 0.000 1.039 9 G HN 0.517 nan 8.290 nan 0.000 0.513 10 V N -0.060 119.885 119.914 0.051 0.000 2.490 10 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 10 V C 2.521 178.635 176.094 0.033 0.000 1.061 10 V CA 1.421 63.723 62.300 0.004 0.000 1.064 10 V CB -0.548 31.252 31.823 -0.039 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.947 121.541 120.570 0.039 0.000 2.163 11 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 11 I C 2.735 178.896 176.117 0.073 0.000 1.081 11 I CA 1.774 63.097 61.300 0.038 0.000 1.353 11 I CB -2.153 35.864 38.000 0.028 0.000 1.054 11 I HN 0.399 nan 8.210 nan 0.000 0.407 12 G N 1.500 110.358 108.800 0.096 0.000 2.433 12 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 12 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 12 G C 1.817 176.759 174.900 0.071 0.000 1.186 12 G CA 0.502 45.655 45.100 0.089 0.000 0.779 12 G HN 0.299 nan 8.290 nan 0.000 0.543 13 L N 1.484 122.762 121.223 0.091 0.000 2.046 13 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 13 L C 3.354 180.272 176.870 0.080 0.000 1.077 13 L CA 1.645 56.534 54.840 0.082 0.000 0.747 13 L CB -0.687 41.420 42.059 0.080 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.411 114.362 115.700 0.122 0.000 2.383 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 14 S C 1.945 176.626 174.600 0.135 0.000 1.026 14 S CA 1.595 59.953 58.200 0.262 0.000 0.981 14 S CB -0.807 62.703 63.200 0.517 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.774 117.353 114.554 0.042 0.000 2.708 15 T HA 0.076 4.426 4.350 -0.000 0.000 0.266 15 T C 2.249 176.917 174.700 -0.054 0.000 1.037 15 T CA 1.395 63.463 62.100 -0.053 0.000 1.146 15 T CB -0.852 67.987 68.868 -0.048 0.000 0.865 15 T HN 0.621 nan 8.240 nan 0.000 0.435 16 A N 1.267 124.070 122.820 -0.029 0.000 1.883 16 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 16 A C 2.249 179.830 177.584 -0.005 0.000 1.186 16 A CA 1.435 53.442 52.037 -0.051 0.000 0.624 16 A CB -0.865 18.093 19.000 -0.070 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.535 120.709 121.223 0.035 0.000 2.056 17 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 17 L C 2.582 179.532 176.870 0.132 0.000 1.078 17 L CA 2.136 57.021 54.840 0.075 0.000 0.749 17 L CB -0.893 41.251 42.059 0.142 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.409 118.946 119.300 0.091 0.000 2.413 18 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 18 C C 2.735 177.725 174.990 -0.000 0.000 1.236 18 C CA 1.220 60.234 59.018 -0.005 0.000 1.735 18 C CB -0.892 26.650 27.740 -0.329 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.464 120.100 120.570 -0.011 0.000 2.202 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 19 I C 2.736 178.938 176.117 0.140 0.000 1.091 19 I CA 1.734 63.058 61.300 0.041 0.000 1.368 19 I CB -0.871 37.019 38.000 -0.184 0.000 1.058 19 I HN 0.536 nan 8.210 nan 0.000 0.410 20 H N 1.294 120.373 119.070 0.015 0.000 2.353 20 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 20 H C 2.013 177.416 175.328 0.125 0.000 1.090 20 H CA 1.997 58.084 56.048 0.065 0.000 1.327 20 H CB 0.061 29.817 29.762 -0.010 0.000 1.383 20 H HN 0.400 nan 8.280 nan 0.000 0.508 21 E N 0.306 120.685 120.200 0.299 0.000 2.085 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 21 E C 2.437 179.153 176.600 0.193 0.000 0.994 21 E CA 0.991 57.541 56.400 0.249 0.000 0.801 21 E CB 0.124 29.950 29.700 0.211 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.177 119.319 120.500 -0.007 0.000 2.093 22 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 22 R C 1.644 177.660 176.300 -0.474 0.000 1.101 22 R CA 1.152 57.064 56.100 -0.314 0.000 0.979 22 R CB 0.028 29.955 30.300 -0.622 0.000 0.877 22 R HN 0.293 nan 8.270 nan 0.000 0.441 23 Y N -0.233 120.116 120.300 0.081 0.000 2.458 23 Y HA 0.026 4.576 4.550 -0.000 0.000 0.254 23 Y C 2.332 178.186 175.900 -0.078 0.000 1.120 23 Y CA 0.138 58.257 58.100 0.031 0.000 1.282 23 Y CB -0.302 38.261 38.460 0.172 0.000 1.109 23 Y HN 0.188 nan 8.280 nan 0.000 0.526 24 H N -0.470 118.526 119.070 -0.124 0.000 2.426 24 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 24 H C 1.821 177.110 175.328 -0.065 0.000 1.107 24 H CA 1.579 57.499 56.048 -0.214 0.000 1.298 24 H CB -0.802 28.689 29.762 -0.450 0.000 1.377 24 H HN 0.363 nan 8.280 nan 0.000 0.519 25 S N 1.034 116.135 115.700 -0.999 0.000 2.345 25 S HA -0.099 4.371 4.470 -0.000 0.000 0.220 25 S C 2.395 176.861 174.600 -0.224 0.000 1.031 25 S CA 1.179 58.999 58.200 -0.634 0.000 0.996 25 S CB -0.943 61.873 63.200 -0.639 0.000 0.882 25 S HN 0.230 nan 8.310 nan 0.000 0.445 26 V N 2.180 122.011 119.914 -0.139 0.000 2.229 26 V HA 0.053 4.173 4.120 -0.000 0.000 0.243 26 V C 1.375 177.476 176.094 0.011 0.000 1.042 26 V CA 1.153 63.443 62.300 -0.017 0.000 1.000 26 V CB -0.799 31.070 31.823 0.076 0.000 0.637 26 V HN 0.437 nan 8.190 nan 0.000 0.446 27 L N 0.897 122.149 121.223 0.049 0.000 2.313 27 L HA 0.117 4.457 4.340 -0.000 0.000 0.282 27 L C 1.432 178.314 176.870 0.019 0.000 1.092 27 L CA 0.133 54.995 54.840 0.037 0.000 0.831 27 L CB 0.952 43.051 42.059 0.067 0.000 1.159 27 L HN 0.363 nan 8.230 nan 0.000 0.442 28 Q N 3.445 123.252 119.800 0.012 0.000 1.967 28 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 28 Q C -1.407 174.610 176.000 0.028 0.000 0.985 28 Q CA 0.942 56.753 55.803 0.014 0.000 0.839 28 Q CB -0.849 27.896 28.738 0.011 0.000 0.906 28 Q HN 0.536 nan 8.270 nan 0.000 0.423 29 P HA 0.210 nan 4.420 nan 0.000 0.291 29 P C -1.422 175.904 177.300 0.043 0.000 1.340 29 P CA -0.001 63.120 63.100 0.035 0.000 0.799 29 P CB 0.809 32.525 31.700 0.026 0.000 0.917 30 L N 3.440 124.694 121.223 0.052 0.000 2.529 30 L HA 0.361 4.701 4.340 -0.000 0.000 0.260 30 L C -1.054 175.855 176.870 0.064 0.000 0.997 30 L CA -0.236 54.642 54.840 0.062 0.000 0.885 30 L CB 1.153 43.242 42.059 0.050 0.000 1.185 30 L HN 0.232 nan 8.230 nan 0.000 0.442 31 D N 4.714 125.148 120.400 0.056 0.000 2.443 31 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 31 D C -0.963 175.351 176.300 0.024 0.000 1.097 31 D CA -0.150 53.879 54.000 0.048 0.000 0.865 31 D CB 1.336 42.162 40.800 0.043 0.000 1.034 31 D HN 0.277 nan 8.370 nan 0.000 0.511 32 V N 4.060 123.990 119.914 0.027 0.000 2.539 32 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 32 V C 0.355 176.405 176.094 -0.072 0.000 1.045 32 V CA -0.464 61.816 62.300 -0.034 0.000 0.945 32 V CB 1.695 33.505 31.823 -0.023 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.551 122.870 120.400 -0.134 0.000 2.508 33 K HA 0.789 5.109 4.320 -0.000 0.000 0.260 33 K C -1.872 174.580 176.600 -0.247 0.000 0.949 33 K CA -0.768 55.451 56.287 -0.114 0.000 0.834 33 K CB 2.853 35.330 32.500 -0.038 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.716 122.512 119.914 -0.198 0.000 2.531 34 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 34 V C -1.439 174.819 176.094 0.275 0.000 1.034 34 V CA -0.868 61.352 62.300 -0.133 0.000 0.865 34 V CB 1.030 32.650 31.823 -0.338 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.553 122.957 120.300 0.173 0.000 2.387 35 Y HA 0.880 5.430 4.550 -0.000 0.000 0.336 35 Y C 0.367 176.317 175.900 0.084 0.000 1.067 35 Y CA -1.477 56.737 58.100 0.190 0.000 1.114 35 Y CB 2.056 40.573 38.460 0.094 0.000 1.208 35 Y HN 0.784 nan 8.280 nan 0.000 0.458 36 A N 1.578 124.479 122.820 0.136 0.000 2.577 36 A HA 0.420 4.740 4.320 -0.000 0.000 0.297 36 A C -0.330 177.019 177.584 -0.391 0.000 1.060 36 A CA -0.664 51.247 52.037 -0.210 0.000 0.697 36 A CB 0.881 19.610 19.000 -0.451 0.000 1.281 36 A HN 0.667 nan 8.150 nan 0.000 0.402 37 D N 0.540 120.735 120.400 -0.343 0.000 2.350 37 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 37 D C 0.321 176.394 176.300 -0.378 0.000 1.031 37 D CA 0.482 54.291 54.000 -0.319 0.000 0.861 37 D CB 0.240 40.871 40.800 -0.281 0.000 0.926 37 D HN 0.506 nan 8.370 nan 0.000 0.520 38 R N -0.391 119.820 120.500 -0.482 0.000 2.548 38 R HA 0.437 4.777 4.340 -0.000 0.000 0.280 38 R C -1.367 174.712 176.300 -0.368 0.000 1.061 38 R CA -0.665 55.247 56.100 -0.313 0.000 0.915 38 R CB 1.326 31.537 30.300 -0.149 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.146 119.894 119.950 0.150 0.000 2.557 39 F HA 0.399 4.926 4.527 -0.000 0.000 0.336 39 F C 1.279 177.172 175.800 0.155 0.000 1.058 39 F CA -0.777 57.302 58.000 0.132 0.000 0.988 39 F CB 1.542 40.593 39.000 0.084 0.000 1.275 39 F HN 0.281 nan 8.300 nan 0.000 0.488 40 T N 2.750 117.470 114.554 0.277 0.000 2.932 40 T HA 0.112 4.462 4.350 -0.000 0.000 0.312 40 T C -1.554 173.182 174.700 0.060 0.000 1.071 40 T CA -1.077 61.083 62.100 0.100 0.000 1.128 40 T CB 0.559 69.451 68.868 0.041 0.000 0.984 40 T HN 0.392 nan 8.240 nan 0.000 0.549 41 P HA 0.146 nan 4.420 nan 0.000 0.253 41 P C 0.493 177.538 177.300 -0.424 0.000 1.281 41 P CA 0.308 63.209 63.100 -0.332 0.000 0.792 41 P CB -0.226 31.188 31.700 -0.476 0.000 1.193 42 F N 0.426 120.411 119.950 0.058 0.000 2.811 42 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 42 F C 1.799 177.643 175.800 0.073 0.000 1.151 42 F CA 0.220 58.254 58.000 0.056 0.000 1.412 42 F CB -1.036 37.985 39.000 0.034 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.459 111.206 114.554 0.185 0.000 2.788 43 T HA 0.101 4.451 4.350 -0.000 0.000 0.280 43 T C 1.440 176.248 174.700 0.181 0.000 0.984 43 T CA -0.214 62.008 62.100 0.204 0.000 0.972 43 T CB 1.136 70.102 68.868 0.162 0.000 1.039 43 T HN 0.011 nan 8.240 nan 0.000 0.530 44 T N 0.732 115.419 114.554 0.223 0.000 2.904 44 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 44 T C 2.167 176.892 174.700 0.042 0.000 1.059 44 T CA 1.542 63.715 62.100 0.122 0.000 1.137 44 T CB -0.784 68.143 68.868 0.099 0.000 0.879 44 T HN 0.780 nan 8.240 nan 0.000 0.467 45 T N 2.316 116.906 114.554 0.061 0.000 2.737 45 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 45 T C 1.592 176.282 174.700 -0.017 0.000 1.040 45 T CA 1.209 63.321 62.100 0.021 0.000 1.142 45 T CB -0.426 68.468 68.868 0.044 0.000 0.861 45 T HN 0.416 nan 8.240 nan 0.000 0.456 46 D N 0.562 120.948 120.400 -0.025 0.000 2.309 46 D HA -0.033 4.607 4.640 -0.000 0.000 0.212 46 D C 1.859 178.062 176.300 -0.161 0.000 0.968 46 D CA 0.595 54.540 54.000 -0.092 0.000 0.882 46 D CB 0.028 40.760 40.800 -0.114 0.000 0.918 46 D HN 0.272 nan 8.370 nan 0.000 0.503 47 V N 1.009 120.848 119.914 -0.126 0.000 3.354 47 V HA 0.079 4.199 4.120 -0.000 0.000 0.258 47 V C 1.155 177.178 176.094 -0.118 0.000 1.159 47 V CA 0.125 62.333 62.300 -0.153 0.000 1.125 47 V CB -0.218 31.550 31.823 -0.091 0.000 0.774 47 V HN 0.093 nan 8.190 nan 0.000 0.464 48 A N 0.409 123.170 122.820 -0.098 0.000 2.561 48 A HA 0.372 4.691 4.320 -0.000 0.000 0.234 48 A C 1.755 179.275 177.584 -0.106 0.000 1.055 48 A CA 0.630 52.608 52.037 -0.099 0.000 0.756 48 A CB 0.176 19.123 19.000 -0.089 0.000 0.986 48 A HN 0.576 nan 8.150 nan 0.000 0.505 49 A N 1.879 124.628 122.820 -0.118 0.000 2.131 49 A HA 0.295 4.615 4.320 -0.000 0.000 0.220 49 A C 2.132 179.634 177.584 -0.136 0.000 1.158 49 A CA 1.810 53.776 52.037 -0.118 0.000 0.665 49 A CB -0.935 17.928 19.000 -0.229 0.000 0.795 49 A HN 2.765 nan 8.150 nan 0.000 0.460 50 G N -2.598 106.117 108.800 -0.142 0.000 2.176 50 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 50 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 50 G C 0.118 174.936 174.900 -0.135 0.000 0.979 50 G CA 0.355 45.380 45.100 -0.125 0.000 0.641 50 G HN 0.915 nan 8.290 nan 0.000 0.530 51 L N 0.027 121.134 121.223 -0.193 0.000 2.395 51 L HA 0.729 5.069 4.340 -0.000 0.000 0.269 51 L C 0.198 176.992 176.870 -0.126 0.000 1.133 51 L CA -1.280 53.437 54.840 -0.206 0.000 0.812 51 L CB 0.678 42.506 42.059 -0.384 0.000 1.125 51 L HN 0.223 nan 8.230 nan 0.000 0.452 52 W N 6.448 127.618 121.300 -0.217 0.000 2.342 52 W HA 0.524 5.184 4.660 -0.000 0.000 0.310 52 W C -0.672 175.691 176.519 -0.260 0.000 1.128 52 W CA -0.166 57.094 57.345 -0.143 0.000 1.322 52 W CB 0.240 29.694 29.460 -0.010 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.459 126.873 119.800 -0.644 0.000 2.507 53 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 53 Q C -2.728 172.784 176.000 -0.815 0.000 0.911 53 Q CA -1.384 53.939 55.803 -0.800 0.000 1.019 53 Q CB 2.048 30.506 28.738 -0.467 0.000 1.523 53 Q HN 0.177 nan 8.270 nan 0.000 0.459 54 P HA 0.199 nan 4.420 nan 0.000 0.289 54 P C -1.051 176.164 177.300 -0.141 0.000 1.299 54 P CA -0.278 62.388 63.100 -0.723 0.000 0.766 54 P CB 0.387 31.578 31.700 -0.848 0.000 1.226 55 Y N -0.916 119.420 120.300 0.059 0.000 2.296 55 Y HA 0.070 4.620 4.550 -0.000 0.000 0.343 55 Y C 2.296 178.487 175.900 0.485 0.000 1.292 55 Y CA -0.151 58.095 58.100 0.244 0.000 1.490 55 Y CB -1.019 37.547 38.460 0.177 0.000 1.359 55 Y HN 0.382 nan 8.280 nan 0.000 0.599 56 T N -3.049 111.865 114.554 0.598 0.000 2.904 56 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 56 T C 0.649 175.575 174.700 0.376 0.000 1.059 56 T CA 0.597 63.017 62.100 0.534 0.000 1.137 56 T CB -0.625 68.499 68.868 0.428 0.000 0.879 56 T HN 0.493 nan 8.240 nan 0.000 0.467 57 S N 0.827 116.723 115.700 0.326 0.000 2.601 57 S HA 0.357 4.827 4.470 -0.000 0.000 0.271 57 S C -0.215 174.532 174.600 0.245 0.000 1.305 57 S CA -0.986 57.346 58.200 0.220 0.000 1.022 57 S CB 1.337 64.614 63.200 0.129 0.000 0.940 57 S HN 0.552 nan 8.310 nan 0.000 0.525 58 E N 2.138 122.387 120.200 0.081 0.000 2.392 58 E HA 0.241 4.590 4.350 -0.000 0.000 0.264 58 E C -1.938 174.545 176.600 -0.195 0.000 1.024 58 E CA -1.690 54.614 56.400 -0.161 0.000 0.903 58 E CB 0.308 29.892 29.700 -0.194 0.000 0.963 58 E HN 0.533 nan 8.360 nan 0.000 0.432 59 P HA 0.066 nan 4.420 nan 0.000 0.274 59 P C -0.112 177.100 177.300 -0.148 0.000 1.231 59 P CA -0.258 62.719 63.100 -0.206 0.000 0.790 59 P CB 1.577 33.115 31.700 -0.270 0.000 0.951 60 S N 0.525 116.184 115.700 -0.069 0.000 2.348 60 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 60 S C 1.090 175.640 174.600 -0.084 0.000 1.033 60 S CA 1.149 59.317 58.200 -0.053 0.000 1.010 60 S CB -0.603 62.592 63.200 -0.007 0.000 0.891 60 S HN 0.668 nan 8.310 nan 0.000 0.442 61 N N 1.350 119.992 118.700 -0.097 0.000 2.422 61 N HA 0.254 4.994 4.740 -0.000 0.000 0.266 61 N C -2.521 172.854 175.510 -0.225 0.000 1.007 61 N CA -2.271 50.695 53.050 -0.140 0.000 0.941 61 N CB 1.536 39.948 38.487 -0.125 0.000 1.115 61 N HN -0.139 nan 8.380 nan 0.000 0.492 62 P HA -0.038 nan 4.420 nan 0.000 0.223 62 P C 0.673 177.769 177.300 -0.339 0.000 1.151 62 P CA 1.101 64.048 63.100 -0.254 0.000 0.787 62 P CB 0.333 31.920 31.700 -0.189 0.000 0.788 63 Q N -0.378 119.140 119.800 -0.471 0.000 2.291 63 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 63 Q C 1.823 177.178 176.000 -1.076 0.000 0.976 63 Q CA 0.986 56.311 55.803 -0.797 0.000 0.875 63 Q CB -0.378 27.739 28.738 -1.035 0.000 0.927 63 Q HN 0.469 nan 8.270 nan 0.000 0.450 64 E N 0.685 120.466 120.200 -0.698 0.000 2.110 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 64 E C 1.995 178.532 176.600 -0.105 0.000 0.988 64 E CA 0.963 57.184 56.400 -0.298 0.000 0.804 64 E CB -0.132 29.508 29.700 -0.101 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.901 124.635 122.820 -0.143 0.000 1.902 65 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 65 A C 1.876 179.527 177.584 0.111 0.000 1.181 65 A CA 1.522 53.614 52.037 0.091 0.000 0.623 65 A CB -0.411 18.592 19.000 0.004 0.000 0.818 65 A HN 0.137 nan 8.150 nan 0.000 0.443 66 N N -0.798 117.870 118.700 -0.052 0.000 2.188 66 N HA -0.148 4.591 4.740 -0.000 0.000 0.184 66 N C 1.446 177.090 175.510 0.222 0.000 1.018 66 N CA 1.273 54.351 53.050 0.046 0.000 0.858 66 N CB -0.478 37.993 38.487 -0.025 0.000 0.989 66 N HN 0.691 nan 8.380 nan 0.000 0.426 67 W N 2.134 123.514 121.300 0.134 0.000 2.342 67 W HA -0.009 4.651 4.660 -0.000 0.000 0.297 67 W C 1.887 178.534 176.519 0.214 0.000 1.213 67 W CA 0.409 57.842 57.345 0.146 0.000 1.251 67 W CB -1.226 28.311 29.460 0.129 0.000 1.136 67 W HN 0.148 nan 8.180 nan 0.000 0.526 68 N N 0.031 119.004 118.700 0.455 0.000 2.106 68 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 68 N C 1.741 177.619 175.510 0.613 0.000 1.029 68 N CA 1.565 54.895 53.050 0.466 0.000 0.848 68 N CB -0.927 37.738 38.487 0.297 0.000 1.007 68 N HN 0.330 nan 8.380 nan 0.000 0.423 69 Q N 0.848 120.916 119.800 0.446 0.000 2.084 69 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 69 Q C 1.767 177.977 176.000 0.350 0.000 0.978 69 Q CA 1.360 57.376 55.803 0.355 0.000 0.844 69 Q CB 0.050 28.930 28.738 0.237 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.817 119.197 119.800 0.356 0.000 2.170 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 70 Q C 1.990 178.242 176.000 0.421 0.000 0.976 70 Q CA 1.705 57.722 55.803 0.358 0.000 0.858 70 Q CB 0.017 28.966 28.738 0.351 0.000 0.907 70 Q HN 0.374 nan 8.270 nan 0.000 0.433 71 T N 0.726 115.553 114.554 0.455 0.000 2.737 71 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 71 T C 1.344 176.256 174.700 0.353 0.000 1.038 71 T CA 0.953 63.319 62.100 0.443 0.000 1.144 71 T CB -0.347 68.799 68.868 0.464 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.788 122.810 119.950 0.120 0.000 2.134 72 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 72 F C 2.097 177.782 175.800 -0.192 0.000 1.097 72 F CA 1.107 58.891 58.000 -0.359 0.000 1.264 72 F CB -0.256 38.279 39.000 -0.776 0.000 1.001 72 F HN 0.067 nan 8.300 nan 0.000 0.479 73 N N -0.645 118.153 118.700 0.163 0.000 2.188 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 73 N C 1.736 177.241 175.510 -0.009 0.000 1.018 73 N CA 1.437 54.530 53.050 0.072 0.000 0.858 73 N CB -1.003 37.571 38.487 0.144 0.000 0.989 73 N HN 0.484 nan 8.380 nan 0.000 0.426 74 Y N 1.792 122.054 120.300 -0.063 0.000 2.181 74 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 74 Y C 2.081 177.879 175.900 -0.170 0.000 1.146 74 Y CA 1.286 59.292 58.100 -0.155 0.000 1.164 74 Y CB -0.419 37.858 38.460 -0.305 0.000 0.982 74 Y HN -0.057 nan 8.280 nan 0.000 0.515 75 L N -0.430 120.601 121.223 -0.319 0.000 2.005 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 75 L C 2.568 179.174 176.870 -0.441 0.000 1.072 75 L CA 1.310 55.881 54.840 -0.448 0.000 0.744 75 L CB -0.805 40.999 42.059 -0.425 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.121 121.022 121.223 -0.537 0.000 2.129 76 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 76 L C 2.871 179.550 176.870 -0.319 0.000 1.087 76 L CA 1.600 56.175 54.840 -0.442 0.000 0.757 76 L CB -0.503 41.330 42.059 -0.376 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.434 77 S N -1.658 113.836 115.700 -0.343 0.000 2.440 77 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 77 S C 1.506 175.808 174.600 -0.495 0.000 1.010 77 S CA 1.289 59.257 58.200 -0.385 0.000 0.972 77 S CB -0.581 62.364 63.200 -0.425 0.000 0.774 77 S HN 0.559 nan 8.310 nan 0.000 0.501 78 H N 0.272 119.115 119.070 -0.378 0.000 2.544 78 H HA 0.378 4.933 4.556 -0.000 0.000 0.269 78 H C 0.178 175.343 175.328 -0.270 0.000 0.970 78 H CA -0.030 55.814 56.048 -0.340 0.000 1.219 78 H CB 0.055 29.549 29.762 -0.447 0.000 1.421 78 H HN 0.322 nan 8.280 nan 0.000 0.555 79 I N 1.443 121.911 120.570 -0.169 0.000 2.581 79 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 79 I C 1.380 177.423 176.117 -0.124 0.000 1.129 79 I CA 1.056 62.264 61.300 -0.153 0.000 1.397 79 I CB 0.044 37.941 38.000 -0.171 0.000 1.399 79 I HN 0.623 nan 8.210 nan 0.000 0.537 80 G N 4.726 113.467 108.800 -0.098 0.000 2.624 80 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G C 0.274 175.135 174.900 -0.066 0.000 1.008 80 G CA 0.097 45.150 45.100 -0.078 0.000 0.731 80 G HN 0.708 nan 8.290 nan 0.000 0.478 81 S N 0.888 116.547 115.700 -0.068 0.000 2.632 81 S HA 0.664 5.134 4.470 -0.000 0.000 0.267 81 S C -0.959 173.616 174.600 -0.043 0.000 1.276 81 S CA -0.396 57.778 58.200 -0.044 0.000 0.998 81 S CB 2.216 65.403 63.200 -0.021 0.000 0.953 81 S HN 0.005 nan 8.310 nan 0.000 0.547 82 P HA 0.088 nan 4.420 nan 0.000 0.229 82 P C 0.443 177.726 177.300 -0.027 0.000 1.160 82 P CA 0.675 63.761 63.100 -0.022 0.000 0.777 82 P CB -0.079 31.617 31.700 -0.006 0.000 0.814 83 N N -0.386 118.297 118.700 -0.028 0.000 2.373 83 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 83 N C 1.634 177.052 175.510 -0.153 0.000 1.082 83 N CA 0.585 53.607 53.050 -0.047 0.000 0.885 83 N CB -0.293 38.212 38.487 0.029 0.000 0.977 83 N HN 0.011 nan 8.380 nan 0.000 0.462 84 A N 1.451 124.174 122.820 -0.162 0.000 1.903 84 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 84 A C 2.318 179.763 177.584 -0.232 0.000 1.191 84 A CA 2.218 54.116 52.037 -0.232 0.000 0.638 84 A CB -0.743 18.152 19.000 -0.175 0.000 0.823 84 A HN 0.313 nan 8.150 nan 0.000 0.451 85 A N -0.590 122.138 122.820 -0.153 0.000 2.014 85 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 85 A C 1.797 179.306 177.584 -0.125 0.000 1.163 85 A CA 1.394 53.353 52.037 -0.130 0.000 0.652 85 A CB -0.474 18.475 19.000 -0.084 0.000 0.808 85 A HN 0.561 nan 8.150 nan 0.000 0.449 86 N N -0.161 118.469 118.700 -0.117 0.000 2.396 86 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 86 N C 1.390 176.818 175.510 -0.137 0.000 1.028 86 N CA 1.140 54.152 53.050 -0.063 0.000 0.893 86 N CB -0.303 38.197 38.487 0.021 0.000 0.967 86 N HN 0.559 nan 8.380 nan 0.000 0.440 87 M N -1.029 118.335 119.600 -0.392 0.000 2.556 87 M HA 0.175 4.655 4.480 -0.000 0.000 0.245 87 M C 0.880 177.004 176.300 -0.294 0.000 1.128 87 M CA 0.359 55.272 55.300 -0.646 0.000 1.069 87 M CB 0.461 32.419 32.600 -1.070 0.000 1.469 87 M HN 0.177 nan 8.290 nan 0.000 0.494 88 G N 1.370 110.038 108.800 -0.222 0.000 2.159 88 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G C -0.108 174.657 174.900 -0.226 0.000 0.986 88 G CA -0.472 44.527 45.100 -0.169 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.305 122.361 121.223 -0.279 0.000 2.343 89 L HA 0.825 5.165 4.340 -0.000 0.000 0.275 89 L C 0.620 177.375 176.870 -0.192 0.000 1.056 89 L CA 0.133 54.813 54.840 -0.267 0.000 0.804 89 L CB 1.997 43.855 42.059 -0.336 0.000 1.203 89 L HN 0.502 nan 8.230 nan 0.000 0.440 90 T N 0.185 114.640 114.554 -0.165 0.000 3.128 90 T HA 0.331 4.681 4.350 -0.000 0.000 0.363 90 T C -3.009 171.632 174.700 -0.098 0.000 1.610 90 T CA -1.326 60.703 62.100 -0.118 0.000 1.126 90 T CB 1.604 70.424 68.868 -0.080 0.000 1.416 90 T HN 0.119 nan 8.240 nan 0.000 0.480 91 P HA 0.607 nan 4.420 nan 0.000 0.274 91 P C -0.885 176.418 177.300 0.006 0.000 1.231 91 P CA -0.516 62.558 63.100 -0.043 0.000 0.790 91 P CB 0.778 32.456 31.700 -0.037 0.000 0.951 92 V N -0.129 119.821 119.914 0.060 0.000 3.048 92 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 92 V C -0.446 175.719 176.094 0.118 0.000 1.214 92 V CA -0.677 61.684 62.300 0.101 0.000 0.984 92 V CB 2.045 33.994 31.823 0.209 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.635 116.304 115.700 -0.051 0.000 2.621 93 S HA 1.010 5.480 4.470 -0.000 0.000 0.302 93 S C 0.207 174.211 174.600 -0.993 0.000 1.093 93 S CA 0.006 57.981 58.200 -0.374 0.000 1.017 93 S CB 1.937 65.005 63.200 -0.220 0.000 1.077 93 S HN 1.583 nan 8.310 nan 0.000 0.517 94 G N 0.404 108.099 108.800 -1.842 0.000 2.441 94 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 94 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 94 G C -2.448 171.358 174.900 -1.824 0.000 1.393 94 G CA -0.717 43.001 45.100 -2.304 0.000 0.796 94 G HN 0.487 nan 8.290 nan 0.000 0.494 95 Y N 0.181 120.037 120.300 -0.740 0.000 2.420 95 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 95 Y C 0.439 176.303 175.900 -0.059 0.000 1.094 95 Y CA -1.049 56.896 58.100 -0.259 0.000 1.126 95 Y CB 1.984 40.256 38.460 -0.313 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.518 122.318 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 96 N C -1.462 173.866 175.510 -0.303 0.000 0.979 96 N CA -0.311 52.767 53.050 0.047 0.000 0.930 96 N CB 1.337 40.001 38.487 0.295 0.000 1.172 96 N HN 0.541 nan 8.380 nan 0.000 0.499 97 L N 2.611 123.526 121.223 -0.513 0.000 2.334 97 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 97 L C -0.676 175.857 176.870 -0.562 0.000 1.036 97 L CA -0.643 53.877 54.840 -0.534 0.000 0.807 97 L CB 0.813 42.331 42.059 -0.901 0.000 1.231 97 L HN 0.295 nan 8.230 nan 0.000 0.438 98 F N -0.221 119.792 119.950 0.104 0.000 2.643 98 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 98 F C 0.826 176.815 175.800 0.314 0.000 1.096 98 F CA -0.863 57.271 58.000 0.224 0.000 0.953 98 F CB 1.786 40.839 39.000 0.088 0.000 1.345 98 F HN 0.240 nan 8.300 nan 0.000 0.468 99 R N 0.145 120.900 120.500 0.426 0.000 2.313 99 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 99 R C -0.517 175.873 176.300 0.149 0.000 0.958 99 R CA 0.463 56.682 56.100 0.199 0.000 1.047 99 R CB 0.102 30.445 30.300 0.070 0.000 0.955 99 R HN 0.780 nan 8.270 nan 0.000 0.481 100 E N -1.684 118.616 120.200 0.166 0.000 2.409 100 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 100 E C -1.577 174.910 176.600 -0.188 0.000 1.079 100 E CA -1.025 55.384 56.400 0.015 0.000 0.840 100 E CB 0.643 30.330 29.700 -0.021 0.000 1.309 100 E HN -0.061 nan 8.360 nan 0.000 0.447 101 A N 0.766 123.346 122.820 -0.400 0.000 2.520 101 A HA 0.483 4.803 4.320 -0.000 0.000 0.235 101 A C -0.208 176.935 177.584 -0.735 0.000 1.065 101 A CA 0.021 51.456 52.037 -1.002 0.000 0.764 101 A CB 0.407 18.988 19.000 -0.699 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.231 122.604 119.914 -0.901 0.000 3.048 102 V HA 0.453 4.572 4.120 -0.000 0.000 0.303 102 V C -2.401 173.601 176.094 -0.154 0.000 1.214 102 V CA -1.090 60.936 62.300 -0.457 0.000 0.984 102 V CB 2.365 33.759 31.823 -0.716 0.000 1.054 102 V HN 0.939 nan 8.190 nan 0.000 0.430 103 P HA 0.254 nan 4.420 nan 0.000 0.272 103 P C -0.976 176.363 177.300 0.063 0.000 1.223 103 P CA -0.293 62.810 63.100 0.005 0.000 0.784 103 P CB 0.456 32.132 31.700 -0.041 0.000 0.923 104 D N 2.561 122.927 120.400 -0.057 0.000 2.443 104 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 104 D C -1.895 174.076 176.300 -0.548 0.000 1.136 104 D CA -0.587 53.178 54.000 -0.391 0.000 0.879 104 D CB -0.708 39.834 40.800 -0.429 0.000 1.195 104 D HN 0.279 nan 8.370 nan 0.000 0.443 105 P HA 0.008 nan 4.420 nan 0.000 0.272 105 P C 0.473 177.230 177.300 -0.905 0.000 1.223 105 P CA -0.288 62.176 63.100 -1.059 0.000 0.784 105 P CB 0.155 30.519 31.700 -2.226 0.000 0.923 106 Y N 0.435 120.401 120.300 -0.557 0.000 2.483 106 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 106 Y C 1.409 177.155 175.900 -0.256 0.000 1.143 106 Y CA 0.333 58.246 58.100 -0.312 0.000 1.289 106 Y CB -1.086 37.308 38.460 -0.110 0.000 0.983 106 Y HN 0.446 nan 8.280 nan 0.000 0.556 107 W N 2.986 123.864 121.300 -0.704 0.000 3.290 107 W HA 0.225 4.885 4.660 -0.000 0.000 0.287 107 W C 1.243 177.491 176.519 -0.451 0.000 1.288 107 W CA 0.161 57.181 57.345 -0.542 0.000 1.725 107 W CB -0.464 28.661 29.460 -0.559 0.000 1.103 107 W HN 0.237 nan 8.180 nan 0.000 0.670 108 K N 1.232 121.152 120.400 -0.799 0.000 2.144 108 K HA -0.254 4.065 4.320 -0.000 0.000 0.209 108 K C 0.960 177.324 176.600 -0.393 0.000 1.047 108 K CA 2.291 57.978 56.287 -1.001 0.000 0.927 108 K CB -0.605 31.007 32.500 -1.480 0.000 0.716 108 K HN -0.072 nan 8.250 nan 0.000 0.454 109 D N 0.097 120.337 120.400 -0.266 0.000 2.349 109 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 109 D C 1.703 177.927 176.300 -0.127 0.000 1.016 109 D CA 0.701 54.617 54.000 -0.141 0.000 0.870 109 D CB 0.121 40.856 40.800 -0.108 0.000 0.917 109 D HN 0.405 nan 8.370 nan 0.000 0.524 110 M N 0.385 119.897 119.600 -0.146 0.000 2.325 110 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 110 M C 1.320 177.189 176.300 -0.718 0.000 1.094 110 M CA 0.416 55.525 55.300 -0.319 0.000 1.161 110 M CB 0.071 32.549 32.600 -0.204 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.211 119.830 119.914 -0.491 0.000 3.385 111 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 111 V C 0.017 176.024 176.094 -0.145 0.000 1.082 111 V CA -1.014 60.997 62.300 -0.481 0.000 1.085 111 V CB 0.384 32.199 31.823 -0.014 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.636 122.871 121.223 0.021 0.000 2.307 112 L HA 0.657 4.997 4.340 -0.000 0.000 0.282 112 L C 1.325 178.279 176.870 0.139 0.000 1.051 112 L CA 0.053 54.948 54.840 0.092 0.000 0.804 112 L CB 1.020 43.156 42.059 0.128 0.000 1.197 112 L HN 1.184 nan 8.230 nan 0.000 0.431 113 G N 2.353 111.234 108.800 0.135 0.000 2.225 113 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G C 0.027 175.053 174.900 0.210 0.000 1.024 113 G CA -0.007 45.191 45.100 0.164 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.507 114 F N 1.477 121.470 119.950 0.071 0.000 2.602 114 F HA 0.496 5.022 4.527 -0.000 0.000 0.367 114 F C 1.009 176.842 175.800 0.055 0.000 1.126 114 F CA 0.734 58.769 58.000 0.057 0.000 1.321 114 F CB 0.501 39.464 39.000 -0.062 0.000 1.094 114 F HN 0.693 nan 8.300 nan 0.000 0.594 115 R N 3.626 123.705 120.500 -0.701 0.000 2.753 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 115 R C -1.993 174.069 176.300 -0.397 0.000 1.034 115 R CA -1.305 54.589 56.100 -0.343 0.000 0.869 115 R CB 0.883 31.133 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.801 122.110 120.400 -0.151 0.000 2.218 116 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 116 K C -0.056 176.526 176.600 -0.030 0.000 1.022 116 K CA -0.621 55.630 56.287 -0.061 0.000 0.946 116 K CB 0.912 33.400 32.500 -0.020 0.000 1.000 116 K HN 0.316 nan 8.250 nan 0.000 0.468 117 L N 2.054 123.274 121.223 -0.004 0.000 2.467 117 L HA 0.058 4.398 4.340 -0.000 0.000 0.270 117 L C 1.125 178.013 176.870 0.030 0.000 1.205 117 L CA -0.052 54.825 54.840 0.060 0.000 0.828 117 L CB 0.240 42.381 42.059 0.138 0.000 1.101 117 L HN 0.804 nan 8.230 nan 0.000 0.479 118 T N -1.560 113.019 114.554 0.041 0.000 2.897 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.278 118 T C -2.022 172.708 174.700 0.050 0.000 0.981 118 T CA -1.851 60.269 62.100 0.032 0.000 0.973 118 T CB 1.605 70.481 68.868 0.012 0.000 1.092 118 T HN 0.310 nan 8.240 nan 0.000 0.543 119 P HA 0.020 nan 4.420 nan 0.000 0.217 119 P C 1.439 178.757 177.300 0.031 0.000 1.150 119 P CA 0.894 64.022 63.100 0.046 0.000 0.832 119 P CB 0.047 31.769 31.700 0.037 0.000 0.787 120 R N -0.110 120.398 120.500 0.013 0.000 2.115 120 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 120 R C 2.135 178.425 176.300 -0.016 0.000 1.111 120 R CA 1.088 57.184 56.100 -0.008 0.000 0.976 120 R CB -0.630 29.660 30.300 -0.016 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 1.033 121.246 120.200 0.021 0.000 2.047 121 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 121 E C 1.991 178.634 176.600 0.072 0.000 0.987 121 E CA 0.964 57.394 56.400 0.049 0.000 0.799 121 E CB -0.103 29.683 29.700 0.142 0.000 0.752 121 E HN 0.264 nan 8.360 nan 0.000 0.449 122 L N 1.433 122.736 121.223 0.134 0.000 2.187 122 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 122 L C 1.583 178.515 176.870 0.102 0.000 1.100 122 L CA 0.671 55.634 54.840 0.205 0.000 0.765 122 L CB -0.364 41.799 42.059 0.174 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.180 120.223 120.400 0.004 0.000 2.350 123 D HA -0.136 4.503 4.640 -0.000 0.000 0.216 123 D C 2.079 178.287 176.300 -0.153 0.000 0.968 123 D CA 1.064 55.038 54.000 -0.042 0.000 0.894 123 D CB -0.016 40.758 40.800 -0.044 0.000 0.909 123 D HN 0.414 nan 8.370 nan 0.000 0.520 124 M N -0.813 118.579 119.600 -0.346 0.000 2.595 124 M HA 0.044 4.524 4.480 -0.000 0.000 0.248 124 M C -0.293 175.502 176.300 -0.842 0.000 1.119 124 M CA 0.577 55.473 55.300 -0.673 0.000 1.079 124 M CB 0.308 32.276 32.600 -1.054 0.000 1.472 124 M HN -0.162 nan 8.290 nan 0.000 0.501 125 F N -1.112 118.822 119.950 -0.027 0.000 2.931 125 F HA 0.345 4.872 4.527 -0.000 0.000 0.375 125 F C -2.087 173.781 175.800 0.114 0.000 1.243 125 F CA -2.337 55.688 58.000 0.041 0.000 1.206 125 F CB 0.139 39.152 39.000 0.022 0.000 1.643 125 F HN -0.171 nan 8.300 nan 0.000 0.593 126 P HA -0.157 nan 4.420 nan 0.000 0.216 126 P C 0.938 178.282 177.300 0.073 0.000 1.150 126 P CA 1.510 64.675 63.100 0.107 0.000 0.843 126 P CB 0.380 32.108 31.700 0.047 0.000 0.787 127 D N -2.431 117.997 120.400 0.046 0.000 2.312 127 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 127 D C 0.500 176.516 176.300 -0.473 0.000 0.964 127 D CA 0.792 54.648 54.000 -0.241 0.000 0.877 127 D CB -0.484 40.093 40.800 -0.372 0.000 0.924 127 D HN 0.263 nan 8.370 nan 0.000 0.515 128 Y N -0.171 120.181 120.300 0.087 0.000 2.354 128 Y HA 0.400 4.950 4.550 -0.000 0.000 0.322 128 Y C 1.638 177.606 175.900 0.114 0.000 1.253 128 Y CA -0.452 57.701 58.100 0.089 0.000 1.272 128 Y CB 1.011 39.498 38.460 0.045 0.000 1.255 128 Y HN -0.349 nan 8.280 nan 0.000 0.500 129 R N 0.189 120.854 120.500 0.275 0.000 2.541 129 R HA 0.187 4.527 4.340 -0.000 0.000 0.332 129 R C -1.411 175.076 176.300 0.312 0.000 0.951 129 R CA -0.213 56.023 56.100 0.227 0.000 1.136 129 R CB 0.813 31.202 30.300 0.149 0.000 1.449 129 R HN 0.685 nan 8.270 nan 0.000 0.531 130 Y N -0.676 119.735 120.300 0.185 0.000 2.604 130 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 130 Y C -0.998 175.014 175.900 0.187 0.000 1.158 130 Y CA -0.571 57.617 58.100 0.147 0.000 1.056 130 Y CB 1.978 40.486 38.460 0.081 0.000 1.330 130 Y HN 0.036 nan 8.280 nan 0.000 0.457 131 G N 1.311 109.827 108.800 -0.473 0.000 2.430 131 G HA2 0.466 4.426 3.960 -0.000 0.000 0.300 131 G HA3 0.466 4.426 3.960 -0.000 0.000 0.300 131 G C -2.446 172.313 174.900 -0.234 0.000 1.330 131 G CA -0.807 44.147 45.100 -0.243 0.000 0.813 131 G HN 0.528 nan 8.290 nan 0.000 0.487 132 W N -1.378 119.944 121.300 0.037 0.000 3.040 132 W HA 0.827 5.487 4.660 -0.000 0.000 0.344 132 W C -1.377 175.129 176.519 -0.022 0.000 1.201 132 W CA -1.580 55.680 57.345 -0.141 0.000 1.119 132 W CB 1.618 30.997 29.460 -0.135 0.000 1.478 132 W HN 0.536 nan 8.180 nan 0.000 0.586 133 F N 2.094 121.996 119.950 -0.080 0.000 2.608 133 F HA 0.538 5.065 4.527 -0.000 0.000 0.309 133 F C -1.050 174.655 175.800 -0.158 0.000 1.103 133 F CA -0.667 57.227 58.000 -0.177 0.000 0.954 133 F CB 1.429 40.297 39.000 -0.221 0.000 1.267 133 F HN 0.507 nan 8.300 nan 0.000 0.444 134 N N 0.572 118.925 118.700 -0.579 0.000 3.322 134 N HA 0.485 5.225 4.740 -0.000 0.000 0.233 134 N C -1.853 173.519 175.510 -0.230 0.000 1.399 134 N CA -0.894 52.107 53.050 -0.082 0.000 0.894 134 N CB 1.841 40.484 38.487 0.260 0.000 1.440 134 N HN 0.564 nan 8.380 nan 0.000 0.503 135 T N -1.837 112.730 114.554 0.021 0.000 2.925 135 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 135 T C -0.372 174.437 174.700 0.182 0.000 1.021 135 T CA -0.159 61.965 62.100 0.041 0.000 1.042 135 T CB 1.583 70.488 68.868 0.062 0.000 1.037 135 T HN 0.716 nan 8.240 nan 0.000 0.481 136 S N 1.576 117.413 115.700 0.227 0.000 3.341 136 S HA 0.803 5.273 4.470 -0.000 0.000 0.326 136 S C -1.827 172.851 174.600 0.130 0.000 1.178 136 S CA -0.875 57.484 58.200 0.266 0.000 1.002 136 S CB 0.475 63.828 63.200 0.256 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.302 122.570 121.223 0.073 0.000 2.393 137 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 137 L C -1.108 175.742 176.870 -0.035 0.000 1.002 137 L CA -0.696 54.106 54.840 -0.063 0.000 0.818 137 L CB 1.946 43.855 42.059 -0.251 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.419 122.942 120.570 -0.079 0.000 2.437 138 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 138 I C -1.085 174.948 176.117 -0.141 0.000 0.984 138 I CA -0.628 60.617 61.300 -0.090 0.000 1.214 138 I CB 2.068 40.022 38.000 -0.077 0.000 1.365 138 I HN 0.290 nan 8.210 nan 0.000 0.469 139 L N 6.523 127.659 121.223 -0.146 0.000 2.529 139 L HA 0.356 4.696 4.340 -0.000 0.000 0.260 139 L C -0.575 176.199 176.870 -0.160 0.000 0.997 139 L CA -0.155 54.550 54.840 -0.225 0.000 0.885 139 L CB 1.172 43.070 42.059 -0.267 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.726 122.849 120.200 -0.128 0.000 2.299 140 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 140 E C 0.938 177.522 176.600 -0.026 0.000 1.043 140 E CA 0.510 56.863 56.400 -0.079 0.000 0.895 140 E CB 1.174 30.831 29.700 -0.070 0.000 1.011 140 E HN 0.862 nan 8.360 nan 0.000 0.432 141 G N 4.078 112.862 108.800 -0.026 0.000 2.476 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G C 1.546 176.465 174.900 0.032 0.000 1.164 141 G CA 0.367 45.481 45.100 0.022 0.000 0.768 141 G HN 0.365 nan 8.290 nan 0.000 0.560 142 R N 0.838 121.325 120.500 -0.022 0.000 2.073 142 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 142 R C 2.465 178.773 176.300 0.013 0.000 1.134 142 R CA 1.785 57.869 56.100 -0.027 0.000 0.952 142 R CB -0.648 29.605 30.300 -0.078 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.912 119.501 120.400 0.021 0.000 2.057 143 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 143 K C 2.110 178.798 176.600 0.146 0.000 1.049 143 K CA 1.389 57.707 56.287 0.051 0.000 0.931 143 K CB -0.313 32.191 32.500 0.008 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.526 121.815 120.300 -0.020 0.000 2.224 144 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 144 Y C 1.649 177.622 175.900 0.122 0.000 1.146 144 Y CA 1.224 59.339 58.100 0.024 0.000 1.182 144 Y CB -0.219 38.204 38.460 -0.061 0.000 0.983 144 Y HN 0.008 nan 8.280 nan 0.000 0.524 145 L N -0.340 120.916 121.223 0.055 0.000 2.046 145 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 145 L C 2.422 179.279 176.870 -0.021 0.000 1.077 145 L CA 1.635 56.456 54.840 -0.031 0.000 0.747 145 L CB -0.622 41.445 42.059 0.013 0.000 0.896 145 L HN 0.273 nan 8.230 nan 0.000 0.432 146 Q N -1.251 118.560 119.800 0.019 0.000 2.119 146 Q HA -0.248 4.092 4.340 -0.000 0.000 0.201 146 Q C 2.005 178.013 176.000 0.014 0.000 0.972 146 Q CA 1.798 57.592 55.803 -0.015 0.000 0.847 146 Q CB -0.312 28.427 28.738 0.002 0.000 0.903 146 Q HN 0.569 nan 8.270 nan 0.000 0.433 147 W N 1.706 122.947 121.300 -0.099 0.000 2.355 147 W HA -0.137 4.523 4.660 -0.000 0.000 0.309 147 W C 1.658 178.102 176.519 -0.125 0.000 1.206 147 W CA 1.171 58.463 57.345 -0.087 0.000 1.284 147 W CB -0.209 29.236 29.460 -0.024 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.075 121.131 121.223 -0.028 0.000 2.079 148 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 148 L C 2.413 179.146 176.870 -0.228 0.000 1.081 148 L CA 1.830 56.533 54.840 -0.228 0.000 0.752 148 L CB -1.338 40.624 42.059 -0.163 0.000 0.896 148 L HN -0.040 nan 8.230 nan 0.000 0.433 149 T N -0.659 113.786 114.554 -0.183 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.725 176.249 174.700 -0.294 0.000 1.039 149 T CA 1.497 63.448 62.100 -0.248 0.000 1.142 149 T CB -0.158 68.484 68.868 -0.376 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.476 120.488 120.200 -0.314 0.000 2.072 150 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 150 E C 2.599 178.998 176.600 -0.336 0.000 0.985 150 E CA 0.713 56.930 56.400 -0.305 0.000 0.801 150 E CB -0.069 29.456 29.700 -0.291 0.000 0.750 150 E HN 0.119 nan 8.360 nan 0.000 0.452 151 R N 0.836 121.039 120.500 -0.495 0.000 2.083 151 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 151 R C 2.293 178.413 176.300 -0.299 0.000 1.137 151 R CA 1.068 56.882 56.100 -0.476 0.000 0.951 151 R CB -0.780 29.100 30.300 -0.701 0.000 0.851 151 R HN 0.193 nan 8.270 nan 0.000 0.434 152 L N -0.593 120.506 121.223 -0.208 0.000 2.017 152 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 152 L C 2.156 178.991 176.870 -0.059 0.000 1.073 152 L CA 1.722 56.498 54.840 -0.108 0.000 0.745 152 L CB -0.735 41.401 42.059 0.129 0.000 0.894 152 L HN 0.234 nan 8.230 nan 0.000 0.432 153 T N -0.249 114.300 114.554 -0.007 0.000 2.720 153 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 153 T C 1.654 176.302 174.700 -0.086 0.000 1.037 153 T CA 1.797 63.887 62.100 -0.017 0.000 1.144 153 T CB -0.244 68.550 68.868 -0.124 0.000 0.864 153 T HN 0.589 nan 8.240 nan 0.000 0.444 154 E N 1.050 121.168 120.200 -0.136 0.000 2.274 154 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 154 E C 1.896 178.418 176.600 -0.130 0.000 0.996 154 E CA 0.636 56.961 56.400 -0.125 0.000 0.840 154 E CB -0.169 29.451 29.700 -0.134 0.000 0.772 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 R N 0.224 120.604 120.500 -0.200 0.000 2.313 155 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 155 R C 0.951 177.151 176.300 -0.167 0.000 0.958 155 R CA 0.540 56.479 56.100 -0.268 0.000 1.047 155 R CB 0.355 30.274 30.300 -0.635 0.000 0.955 155 R HN 0.450 nan 8.270 nan 0.000 0.481 156 G N 0.760 109.500 108.800 -0.100 0.000 2.176 156 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G C 0.297 175.179 174.900 -0.030 0.000 0.979 156 G CA 0.006 45.087 45.100 -0.031 0.000 0.641 156 G HN 0.151 nan 8.290 nan 0.000 0.530 157 V N 1.252 121.112 119.914 -0.089 0.000 2.740 157 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 157 V C 0.861 176.879 176.094 -0.127 0.000 1.054 157 V CA 0.417 62.639 62.300 -0.130 0.000 1.106 157 V CB 1.264 32.941 31.823 -0.243 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.962 124.258 120.400 -0.173 0.000 2.138 158 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 158 K C -1.232 175.121 176.600 -0.412 0.000 0.965 158 K CA -0.361 55.816 56.287 -0.183 0.000 0.868 158 K CB 1.509 33.957 32.500 -0.085 0.000 1.083 158 K HN 0.386 nan 8.250 nan 0.000 0.443 159 F N 1.866 121.545 119.950 -0.452 0.000 2.458 159 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 159 F C -0.313 175.132 175.800 -0.592 0.000 1.082 159 F CA -0.636 57.163 58.000 -0.335 0.000 0.995 159 F CB 0.893 39.657 39.000 -0.393 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.459 122.705 119.950 0.494 0.000 2.588 160 F HA 0.393 4.920 4.527 -0.000 0.000 0.314 160 F C -0.960 175.116 175.800 0.460 0.000 1.134 160 F CA -0.910 57.316 58.000 0.377 0.000 0.961 160 F CB 1.576 40.736 39.000 0.268 0.000 1.239 160 F HN 0.144 nan 8.300 nan 0.000 0.448 161 L N 4.811 126.353 121.223 0.531 0.000 2.283 161 L HA 0.623 4.963 4.340 -0.000 0.000 0.287 161 L C -0.581 176.359 176.870 0.116 0.000 1.073 161 L CA 0.162 55.219 54.840 0.362 0.000 0.822 161 L CB -0.046 42.205 42.059 0.319 0.000 1.186 161 L HN 0.665 nan 8.230 nan 0.000 0.436 162 R N 3.784 124.281 120.500 -0.006 0.000 2.579 162 R HA 0.281 4.620 4.340 -0.000 0.000 0.260 162 R C -1.341 174.876 176.300 -0.139 0.000 1.103 162 R CA -0.917 55.108 56.100 -0.124 0.000 0.942 162 R CB 1.684 31.797 30.300 -0.313 0.000 1.251 162 R HN 0.470 nan 8.270 nan 0.000 0.450 163 K N 2.644 122.954 120.400 -0.150 0.000 2.262 163 K HA 0.305 4.625 4.320 -0.000 0.000 0.282 163 K C -0.670 175.848 176.600 -0.136 0.000 1.066 163 K CA -0.408 55.789 56.287 -0.149 0.000 0.901 163 K CB 1.193 33.599 32.500 -0.156 0.000 1.089 163 K HN 0.259 nan 8.250 nan 0.000 0.476 164 V N 5.161 125.012 119.914 -0.106 0.000 2.488 164 V HA 0.038 4.158 4.120 -0.000 0.000 0.277 164 V C 0.806 176.823 176.094 -0.129 0.000 1.046 164 V CA 0.057 62.300 62.300 -0.095 0.000 0.986 164 V CB 1.227 33.035 31.823 -0.026 0.000 0.989 164 V HN 0.916 nan 8.190 nan 0.000 0.475 165 E N 2.656 122.777 120.200 -0.132 0.000 2.318 165 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 165 E C 0.436 176.934 176.600 -0.170 0.000 0.998 165 E CA 0.598 56.916 56.400 -0.138 0.000 0.859 165 E CB 0.508 30.140 29.700 -0.113 0.000 0.812 165 E HN 0.787 nan 8.360 nan 0.000 0.492 166 S N -1.362 114.220 115.700 -0.197 0.000 2.595 166 S HA 0.206 4.675 4.470 -0.000 0.000 0.270 166 S C -0.137 174.324 174.600 -0.231 0.000 1.145 166 S CA -0.826 57.221 58.200 -0.255 0.000 0.825 166 S CB 0.029 63.146 63.200 -0.138 0.000 1.107 166 S HN -0.047 nan 8.310 nan 0.000 0.461 167 F N 1.136 121.078 119.950 -0.013 0.000 2.293 167 F HA 0.145 4.672 4.527 -0.000 0.000 0.300 167 F C 2.585 178.216 175.800 -0.281 0.000 1.086 167 F CA 1.314 59.291 58.000 -0.038 0.000 1.375 167 F CB -0.452 38.613 39.000 0.108 0.000 1.045 167 F HN 0.907 nan 8.300 nan 0.000 0.516 168 E N 0.825 120.823 120.200 -0.337 0.000 2.049 168 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 168 E C 2.257 178.587 176.600 -0.449 0.000 1.007 168 E CA 1.668 57.509 56.400 -0.932 0.000 0.809 168 E CB -0.256 29.063 29.700 -0.635 0.000 0.749 168 E HN 0.553 nan 8.360 nan 0.000 0.450 169 E N -0.139 119.918 120.200 -0.237 0.000 2.097 169 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 169 E C 2.040 178.581 176.600 -0.098 0.000 1.000 169 E CA 1.714 58.028 56.400 -0.144 0.000 0.804 169 E CB 0.090 29.723 29.700 -0.112 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.888 120.769 119.914 -0.054 0.000 2.453 170 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 170 V C 2.429 178.518 176.094 -0.008 0.000 1.048 170 V CA 1.459 63.775 62.300 0.027 0.000 1.049 170 V CB -0.529 31.365 31.823 0.118 0.000 0.672 170 V HN 0.423 nan 8.190 nan 0.000 0.457 171 A N 0.351 123.126 122.820 -0.076 0.000 1.898 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 171 A C 2.370 179.923 177.584 -0.052 0.000 1.181 171 A CA 1.556 53.560 52.037 -0.055 0.000 0.620 171 A CB -0.469 18.469 19.000 -0.103 0.000 0.819 171 A HN 0.487 nan 8.150 nan 0.000 0.442 172 R N -0.757 119.680 120.500 -0.105 0.000 2.152 172 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 172 R C 1.902 178.181 176.300 -0.035 0.000 1.117 172 R CA 0.899 56.960 56.100 -0.064 0.000 0.981 172 R CB -0.484 29.765 30.300 -0.085 0.000 0.870 172 R HN 0.501 nan 8.270 nan 0.000 0.451 173 G N -0.403 108.380 108.800 -0.029 0.000 3.061 173 G HA2 0.145 4.105 3.960 -0.000 0.000 0.208 173 G HA3 0.145 4.105 3.960 -0.000 0.000 0.208 173 G C 0.813 175.711 174.900 -0.003 0.000 1.175 173 G CA 0.368 45.461 45.100 -0.012 0.000 0.812 173 G HN 0.449 nan 8.290 nan 0.000 0.523 174 G N -1.371 107.428 108.800 -0.001 0.000 2.143 174 G HA2 0.076 4.036 3.960 -0.000 0.000 0.249 174 G HA3 0.076 4.036 3.960 -0.000 0.000 0.249 174 G C 0.516 175.420 174.900 0.007 0.000 0.981 174 G CA 0.190 45.293 45.100 0.005 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.119 122.944 122.820 0.007 0.000 2.454 175 A HA 0.555 4.874 4.320 -0.000 0.000 0.260 175 A C 1.206 178.800 177.584 0.018 0.000 1.106 175 A CA 0.693 52.732 52.037 0.004 0.000 0.780 175 A CB 0.341 19.340 19.000 -0.000 0.000 1.044 175 A HN 0.193 nan 8.150 nan 0.000 0.498 176 D N 1.110 121.520 120.400 0.017 0.000 2.162 176 D HA 0.070 4.710 4.640 -0.000 0.000 0.203 176 D C 0.321 176.634 176.300 0.022 0.000 0.967 176 D CA 1.410 55.421 54.000 0.018 0.000 0.840 176 D CB 0.110 40.918 40.800 0.013 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.650 120.586 119.914 0.037 0.000 2.971 177 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 177 V C -0.616 175.488 176.094 0.017 0.000 1.130 177 V CA -0.812 61.515 62.300 0.044 0.000 0.964 177 V CB 3.170 35.077 31.823 0.141 0.000 1.029 177 V HN -0.125 nan 8.190 nan 0.000 0.427 178 I N 3.996 124.561 120.570 -0.008 0.000 2.569 178 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 178 I C -1.058 175.035 176.117 -0.041 0.000 1.088 178 I CA -0.429 60.861 61.300 -0.016 0.000 1.047 178 I CB 2.271 40.276 38.000 0.007 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.872 125.432 120.570 -0.017 0.000 2.330 179 I HA 0.247 4.416 4.170 -0.000 0.000 0.289 179 I C -0.201 175.960 176.117 0.074 0.000 1.001 179 I CA -0.510 60.787 61.300 -0.005 0.000 1.193 179 I CB 1.264 39.247 38.000 -0.028 0.000 1.345 179 I HN 0.491 nan 8.210 nan 0.000 0.461 180 N N 6.130 124.899 118.700 0.115 0.000 2.406 180 N HA 0.240 4.980 4.740 -0.000 0.000 0.251 180 N C -0.793 174.904 175.510 0.312 0.000 1.069 180 N CA -0.258 52.958 53.050 0.277 0.000 0.947 180 N CB 0.685 39.428 38.487 0.427 0.000 1.111 180 N HN 0.586 nan 8.380 nan 0.000 0.497 181 C N 2.593 122.046 119.300 0.255 0.000 2.955 181 C HA 0.187 4.647 4.460 -0.000 0.000 0.229 181 C C 1.588 176.726 174.990 0.248 0.000 1.842 181 C CA -0.517 58.658 59.018 0.262 0.000 1.539 181 C CB -1.314 26.538 27.740 0.186 0.000 2.869 181 C HN 0.828 nan 8.230 nan 0.000 0.503 182 T N -1.799 112.897 114.554 0.237 0.000 3.160 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 182 T C 1.379 176.261 174.700 0.303 0.000 1.147 182 T CA 0.919 63.163 62.100 0.241 0.000 1.064 182 T CB 0.055 69.028 68.868 0.174 0.000 0.949 182 T HN 1.050 nan 8.240 nan 0.000 0.526 183 G N 1.843 110.788 108.800 0.241 0.000 2.581 183 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G C 0.954 175.838 174.900 -0.028 0.000 1.277 183 G CA 1.370 46.566 45.100 0.160 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.136 116.600 119.914 -0.297 0.000 2.660 184 V HA -0.117 4.003 4.120 -0.000 0.000 0.257 184 V C 2.098 178.020 176.094 -0.287 0.000 1.088 184 V CA 2.655 64.711 62.300 -0.408 0.000 1.106 184 V CB -0.761 30.620 31.823 -0.738 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.210 121.576 121.300 0.109 0.000 3.256 185 W HA 0.497 5.157 4.660 -0.000 0.000 0.269 185 W C 2.362 178.844 176.519 -0.062 0.000 1.310 185 W CA 0.124 57.503 57.345 0.058 0.000 1.673 185 W CB -0.506 28.982 29.460 0.046 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.078 123.885 122.820 -0.021 0.000 2.024 186 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 186 A C 2.387 179.878 177.584 -0.154 0.000 1.164 186 A CA 2.019 53.912 52.037 -0.240 0.000 0.643 186 A CB -1.159 17.259 19.000 -0.971 0.000 0.806 186 A HN 0.270 nan 8.150 nan 0.000 0.451 187 G N -0.565 108.187 108.800 -0.081 0.000 2.450 187 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G C 1.462 176.356 174.900 -0.010 0.000 1.130 187 G CA 1.190 46.282 45.100 -0.013 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.795 120.702 119.914 -0.011 0.000 2.343 188 V HA -0.087 4.032 4.120 -0.000 0.000 0.247 188 V C 2.759 178.798 176.094 -0.091 0.000 1.051 188 V CA 1.367 63.642 62.300 -0.041 0.000 1.036 188 V CB -0.259 31.548 31.823 -0.026 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.794 120.345 121.223 -0.141 0.000 2.478 189 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 189 L C 0.955 177.734 176.870 -0.152 0.000 1.140 189 L CA 0.615 55.256 54.840 -0.333 0.000 0.842 189 L CB -0.009 41.636 42.059 -0.690 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.132 119.946 119.800 0.024 0.000 2.857 190 Q HA 0.187 4.527 4.340 -0.000 0.000 0.214 190 Q C -2.744 173.315 176.000 0.098 0.000 0.912 190 Q CA -1.220 54.670 55.803 0.144 0.000 1.183 190 Q CB 1.469 30.427 28.738 0.367 0.000 1.689 190 Q HN -0.187 nan 8.270 nan 0.000 0.565 191 P HA 0.072 nan 4.420 nan 0.000 0.264 191 P C -1.027 176.321 177.300 0.079 0.000 1.179 191 P CA 0.506 63.643 63.100 0.062 0.000 0.763 191 P CB 0.428 32.160 31.700 0.054 0.000 0.806 192 D N 3.200 123.648 120.400 0.081 0.000 2.452 192 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 192 D C -2.281 174.075 176.300 0.093 0.000 1.366 192 D CA -1.748 52.313 54.000 0.102 0.000 0.986 192 D CB 1.119 42.021 40.800 0.170 0.000 1.420 192 D HN 0.025 nan 8.370 nan 0.000 0.583 193 P HA 0.104 nan 4.420 nan 0.000 0.229 193 P C 1.585 178.928 177.300 0.073 0.000 1.160 193 P CA 0.285 63.427 63.100 0.069 0.000 0.777 193 P CB 0.514 32.247 31.700 0.055 0.000 0.814 194 L N -1.721 119.549 121.223 0.078 0.000 2.313 194 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 194 L C 1.058 177.982 176.870 0.090 0.000 1.119 194 L CA -0.039 54.847 54.840 0.076 0.000 0.809 194 L CB -0.361 41.738 42.059 0.067 0.000 0.933 194 L HN 0.046 nan 8.230 nan 0.000 0.449 195 L N 0.787 122.077 121.223 0.111 0.000 2.331 195 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 195 L C -0.405 176.512 176.870 0.077 0.000 1.106 195 L CA 0.638 55.546 54.840 0.113 0.000 0.824 195 L CB 0.742 42.893 42.059 0.153 0.000 1.142 195 L HN 0.100 nan 8.230 nan 0.000 0.443 196 Q N 5.987 125.802 119.800 0.026 0.000 2.418 196 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 196 Q C -2.641 173.235 176.000 -0.207 0.000 1.044 196 Q CA -1.856 53.921 55.803 -0.045 0.000 0.813 196 Q CB 2.786 31.523 28.738 -0.001 0.000 1.428 196 Q HN 0.431 nan 8.270 nan 0.000 0.402 197 P HA 0.093 nan 4.420 nan 0.000 0.281 197 P C -0.567 176.533 177.300 -0.333 0.000 1.252 197 P CA -0.060 62.622 63.100 -0.696 0.000 0.778 197 P CB 0.789 31.471 31.700 -1.697 0.000 0.895 198 G N 3.834 112.505 108.800 -0.215 0.000 3.005 198 G HA2 0.222 4.182 3.960 -0.000 0.000 0.342 198 G HA3 0.222 4.182 3.960 -0.000 0.000 0.342 198 G C 0.147 174.898 174.900 -0.247 0.000 1.101 198 G CA -0.541 44.429 45.100 -0.216 0.000 1.225 198 G HN 0.474 nan 8.290 nan 0.000 0.462 199 R N 1.522 121.987 120.500 -0.057 0.000 2.643 199 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 199 R C 0.054 176.275 176.300 -0.131 0.000 1.061 199 R CA 0.336 56.420 56.100 -0.026 0.000 1.107 199 R CB 0.640 31.015 30.300 0.125 0.000 0.999 199 R HN 0.464 nan 8.270 nan 0.000 0.460 200 G N 2.800 111.495 108.800 -0.176 0.000 2.753 200 G HA2 0.220 4.180 3.960 -0.000 0.000 0.295 200 G HA3 0.220 4.180 3.960 -0.000 0.000 0.295 200 G C -1.536 173.311 174.900 -0.088 0.000 1.437 200 G CA -0.602 44.433 45.100 -0.107 0.000 1.094 200 G HN 0.555 nan 8.290 nan 0.000 0.540 201 Q N 0.066 119.845 119.800 -0.035 0.000 2.204 201 Q HA 0.784 5.124 4.340 -0.000 0.000 0.254 201 Q C -0.052 175.955 176.000 0.011 0.000 0.981 201 Q CA -0.826 54.973 55.803 -0.006 0.000 0.897 201 Q CB 2.750 31.498 28.738 0.017 0.000 1.273 201 Q HN 0.731 nan 8.270 nan 0.000 0.464 202 I N -2.500 118.108 120.570 0.064 0.000 3.195 202 I HA 0.617 4.787 4.170 -0.000 0.000 0.313 202 I C -1.336 174.859 176.117 0.131 0.000 1.237 202 I CA -1.246 60.100 61.300 0.077 0.000 0.963 202 I CB 2.054 40.124 38.000 0.118 0.000 1.278 202 I HN 0.489 nan 8.210 nan 0.000 0.460 203 I N 2.006 122.651 120.570 0.126 0.000 2.533 203 I HA 0.426 4.595 4.170 -0.000 0.000 0.290 203 I C -0.612 175.609 176.117 0.173 0.000 1.056 203 I CA -0.712 60.675 61.300 0.146 0.000 1.057 203 I CB 2.223 40.311 38.000 0.147 0.000 1.240 203 I HN 0.520 nan 8.210 nan 0.000 0.423 204 K N 4.573 125.099 120.400 0.209 0.000 2.156 204 K HA 0.730 5.050 4.320 -0.000 0.000 0.271 204 K C -1.063 175.618 176.600 0.136 0.000 0.995 204 K CA -0.581 55.817 56.287 0.184 0.000 0.890 204 K CB 2.506 35.150 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.699 121.674 119.914 0.102 0.000 3.007 205 V HA 0.119 4.239 4.120 -0.000 0.000 0.311 205 V C -1.310 174.802 176.094 0.030 0.000 1.120 205 V CA -0.850 61.507 62.300 0.094 0.000 0.980 205 V CB 2.415 34.322 31.823 0.141 0.000 1.033 205 V HN 0.730 nan 8.190 nan 0.000 0.429 206 D N 2.967 123.386 120.400 0.031 0.000 2.359 206 D HA 0.687 5.327 4.640 -0.000 0.000 0.230 206 D C -0.257 175.986 176.300 -0.093 0.000 1.118 206 D CA 0.103 54.097 54.000 -0.010 0.000 0.844 206 D CB 1.301 42.123 40.800 0.037 0.000 1.059 206 D HN 0.836 nan 8.370 nan 0.000 0.493 207 A N 4.833 127.475 122.820 -0.295 0.000 3.044 207 A HA 0.378 4.698 4.320 -0.000 0.000 0.289 207 A C -2.235 174.854 177.584 -0.825 0.000 1.236 207 A CA -0.853 50.655 52.037 -0.882 0.000 0.871 207 A CB 0.945 19.338 19.000 -1.012 0.000 1.424 207 A HN 0.403 nan 8.150 nan 0.000 0.564 208 P HA -0.106 nan 4.420 nan 0.000 0.226 208 P C 1.155 178.412 177.300 -0.072 0.000 1.153 208 P CA 1.047 64.059 63.100 -0.147 0.000 0.777 208 P CB -0.226 31.496 31.700 0.036 0.000 0.794 209 W N -0.639 120.684 121.300 0.038 0.000 2.825 209 W HA 0.147 4.807 4.660 -0.000 0.000 0.243 209 W C -0.018 176.526 176.519 0.042 0.000 1.293 209 W CA -0.240 57.126 57.345 0.035 0.000 1.403 209 W CB -1.397 28.080 29.460 0.029 0.000 1.134 209 W HN -0.246 nan 8.180 nan 0.000 0.666 210 L N 3.242 124.227 121.223 -0.396 0.000 2.283 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 210 L C 1.005 177.840 176.870 -0.058 0.000 1.073 210 L CA -0.339 54.392 54.840 -0.181 0.000 0.822 210 L CB 0.820 42.705 42.059 -0.291 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.367 121.787 120.400 0.033 0.000 2.353 211 K HA 0.259 4.579 4.320 -0.000 0.000 0.195 211 K C -0.076 176.553 176.600 0.049 0.000 1.031 211 K CA 0.101 56.414 56.287 0.042 0.000 1.079 211 K CB 0.319 32.858 32.500 0.065 0.000 0.857 211 K HN 0.487 nan 8.250 nan 0.000 0.535 212 N N 0.920 119.658 118.700 0.063 0.000 2.265 212 N HA 0.272 5.012 4.740 -0.000 0.000 0.300 212 N C -0.549 174.991 175.510 0.050 0.000 1.148 212 N CA -0.658 52.398 53.050 0.010 0.000 0.772 212 N CB 1.399 39.916 38.487 0.049 0.000 1.434 212 N HN -0.099 nan 8.380 nan 0.000 0.481 213 F N -0.119 119.844 119.950 0.023 0.000 2.380 213 F HA 0.731 5.258 4.527 -0.000 0.000 0.325 213 F C -0.148 175.696 175.800 0.074 0.000 1.136 213 F CA -0.670 57.340 58.000 0.016 0.000 1.171 213 F CB 0.516 39.493 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.604 124.363 120.570 0.314 0.000 2.586 214 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 214 I C -1.160 175.036 176.117 0.131 0.000 1.147 214 I CA -0.476 60.917 61.300 0.155 0.000 1.047 214 I CB 2.090 40.112 38.000 0.038 0.000 1.244 214 I HN 0.598 nan 8.210 nan 0.000 0.429 215 I N 4.700 125.308 120.570 0.063 0.000 2.478 215 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 215 I C -0.194 175.725 176.117 -0.330 0.000 1.042 215 I CA -0.330 60.940 61.300 -0.051 0.000 1.067 215 I CB 2.421 40.428 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.947 118.274 114.554 -0.380 0.000 2.922 216 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 216 T C -0.828 173.536 174.700 -0.559 0.000 1.005 216 T CA -0.335 61.470 62.100 -0.491 0.000 1.061 216 T CB 0.696 69.384 68.868 -0.300 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.502 217 H N 0.603 119.507 119.070 -0.277 0.000 2.679 217 H HA 0.507 5.063 4.556 -0.000 0.000 0.360 217 H C -1.022 174.320 175.328 0.023 0.000 1.105 217 H CA -0.753 55.199 56.048 -0.159 0.000 1.196 217 H CB 1.471 31.015 29.762 -0.364 0.000 1.636 217 H HN 0.387 nan 8.280 nan 0.000 0.531 218 D N 2.949 123.444 120.400 0.158 0.000 2.542 218 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 218 D C 0.592 176.953 176.300 0.102 0.000 1.222 218 D CA -0.416 53.661 54.000 0.129 0.000 0.895 218 D CB 1.279 42.129 40.800 0.084 0.000 1.207 218 D HN 0.515 nan 8.370 nan 0.000 0.558 219 L N 2.562 123.853 121.223 0.113 0.000 2.083 219 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 219 L C 2.008 178.894 176.870 0.026 0.000 1.083 219 L CA 0.998 55.881 54.840 0.071 0.000 0.752 219 L CB -0.080 42.023 42.059 0.074 0.000 0.899 219 L HN 0.451 nan 8.230 nan 0.000 0.433 220 E N 0.075 120.291 120.200 0.027 0.000 2.028 220 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 220 E C 2.235 178.836 176.600 0.002 0.000 0.988 220 E CA 0.778 57.184 56.400 0.011 0.000 0.799 220 E CB -0.113 29.595 29.700 0.014 0.000 0.755 220 E HN 0.289 nan 8.360 nan 0.000 0.447 221 R N 0.569 121.076 120.500 0.011 0.000 2.285 221 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 221 R C 0.130 176.417 176.300 -0.021 0.000 1.068 221 R CA 0.688 56.791 56.100 0.006 0.000 1.004 221 R CB -0.127 30.187 30.300 0.023 0.000 0.873 221 R HN 0.221 nan 8.270 nan 0.000 0.467 222 G N 0.486 109.254 108.800 -0.052 0.000 2.690 222 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 222 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 222 G C -0.459 174.329 174.900 -0.186 0.000 1.277 222 G CA -0.413 44.602 45.100 -0.142 0.000 0.799 222 G HN 0.258 nan 8.290 nan 0.000 0.613 223 I N 1.434 121.782 120.570 -0.370 0.000 2.752 223 I HA 0.274 4.443 4.170 -0.000 0.000 0.287 223 I C 1.369 177.292 176.117 -0.324 0.000 1.188 223 I CA 0.506 61.515 61.300 -0.486 0.000 1.427 223 I CB 0.047 37.581 38.000 -0.775 0.000 1.365 223 I HN 1.019 nan 8.210 nan 0.000 0.585 224 Y N 3.402 123.781 120.300 0.131 0.000 4.881 224 Y HA -0.281 4.269 4.550 -0.000 0.000 0.241 224 Y C 0.732 176.757 175.900 0.209 0.000 0.985 224 Y CA 0.360 58.634 58.100 0.290 0.000 1.976 224 Y CB -2.554 36.220 38.460 0.523 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.410 119.227 118.700 0.196 0.000 2.575 225 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 225 N C -0.186 175.369 175.510 0.074 0.000 1.202 225 N CA 0.638 53.764 53.050 0.126 0.000 0.945 225 N CB 1.055 39.592 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.267 116.011 115.700 0.073 0.000 2.547 226 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 226 S C -2.837 171.754 174.600 -0.016 0.000 1.150 226 S CA -1.060 57.158 58.200 0.030 0.000 0.850 226 S CB 1.361 64.579 63.200 0.030 0.000 1.118 226 S HN -0.110 nan 8.310 nan 0.000 0.461 227 P HA 0.259 nan 4.420 nan 0.000 0.265 227 P C -1.407 175.872 177.300 -0.035 0.000 1.187 227 P CA 0.348 63.384 63.100 -0.107 0.000 0.766 227 P CB -0.134 31.530 31.700 -0.060 0.000 0.820 228 Y N 0.364 120.633 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 228 Y C -1.555 174.324 175.900 -0.035 0.000 1.108 228 Y CA -1.825 56.240 58.100 -0.059 0.000 1.033 228 Y CB 0.816 39.240 38.460 -0.059 0.000 1.318 228 Y HN 0.179 nan 8.280 nan 0.000 0.459 229 I N 4.297 125.032 120.570 0.274 0.000 2.534 229 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 229 I C -1.193 175.033 176.117 0.181 0.000 1.077 229 I CA -0.798 60.610 61.300 0.179 0.000 1.051 229 I CB 2.211 40.264 38.000 0.088 0.000 1.234 229 I HN 0.635 nan 8.210 nan 0.000 0.425 230 I N 7.326 127.979 120.570 0.138 0.000 2.529 230 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 230 I C -2.601 173.542 176.117 0.044 0.000 1.088 230 I CA -1.795 59.559 61.300 0.090 0.000 1.062 230 I CB 2.490 40.482 38.000 -0.014 0.000 1.218 230 I HN 0.181 nan 8.210 nan 0.000 0.442 231 P HA 0.207 nan 4.420 nan 0.000 0.269 231 P C 0.001 177.296 177.300 -0.007 0.000 1.209 231 P CA 0.027 63.129 63.100 0.003 0.000 0.776 231 P CB 0.941 32.650 31.700 0.015 0.000 0.876 232 G N 0.653 109.437 108.800 -0.027 0.000 3.176 232 G HA2 0.374 4.334 3.960 -0.000 0.000 0.272 232 G HA3 0.374 4.334 3.960 -0.000 0.000 0.272 232 G C 0.561 175.437 174.900 -0.040 0.000 1.349 232 G CA -0.785 44.292 45.100 -0.039 0.000 0.953 232 G HN 0.359 nan 8.290 nan 0.000 0.559 233 L N -0.756 120.439 121.223 -0.047 0.000 1.994 233 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 233 L C 2.843 179.693 176.870 -0.034 0.000 1.071 233 L CA 1.431 56.245 54.840 -0.043 0.000 0.745 233 L CB -0.268 41.761 42.059 -0.050 0.000 0.892 233 L HN 0.497 nan 8.230 nan 0.000 0.431 234 Q N -1.342 118.438 119.800 -0.033 0.000 2.392 234 Q HA 0.318 4.657 4.340 -0.000 0.000 0.219 234 Q C 0.254 176.239 176.000 -0.025 0.000 0.895 234 Q CA 0.254 56.043 55.803 -0.024 0.000 0.929 234 Q CB 1.143 29.870 28.738 -0.017 0.000 1.077 234 Q HN 0.470 nan 8.270 nan 0.000 0.532 235 A N 0.069 122.872 122.820 -0.028 0.000 2.564 235 A HA 0.655 4.975 4.320 -0.000 0.000 0.288 235 A C -1.175 176.390 177.584 -0.032 0.000 1.164 235 A CA -0.553 51.468 52.037 -0.027 0.000 0.712 235 A CB 1.471 20.470 19.000 -0.001 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.778 120.672 119.914 -0.035 0.000 2.472 236 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 236 V C 0.050 176.158 176.094 0.023 0.000 1.037 236 V CA -0.279 62.004 62.300 -0.027 0.000 0.908 236 V CB 1.622 33.396 31.823 -0.081 0.000 0.985 236 V HN 0.865 nan 8.190 nan 0.000 0.454 237 T N 6.220 120.800 114.554 0.043 0.000 2.749 237 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 237 T C -0.475 174.295 174.700 0.117 0.000 0.970 237 T CA -0.300 61.852 62.100 0.085 0.000 0.980 237 T CB 0.796 69.717 68.868 0.088 0.000 0.924 237 T HN 0.190 nan 8.240 nan 0.000 0.456 238 L N 3.268 124.544 121.223 0.089 0.000 2.325 238 L HA 0.831 5.171 4.340 -0.000 0.000 0.279 238 L C 0.750 177.561 176.870 -0.099 0.000 1.054 238 L CA 0.298 55.151 54.840 0.022 0.000 0.804 238 L CB 1.283 43.371 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.210 108.763 108.800 -0.411 0.000 2.682 239 G HA2 0.581 4.541 3.960 -0.000 0.000 0.303 239 G HA3 0.581 4.541 3.960 -0.000 0.000 0.303 239 G C -0.414 173.924 174.900 -0.937 0.000 1.341 239 G CA -0.041 44.593 45.100 -0.776 0.000 0.784 239 G HN 0.855 nan 8.290 nan 0.000 0.497 240 G N -0.987 107.353 108.800 -0.767 0.000 3.442 240 G HA2 0.503 4.463 3.960 -0.000 0.000 0.224 240 G HA3 0.503 4.463 3.960 -0.000 0.000 0.224 240 G C -0.097 174.769 174.900 -0.058 0.000 0.988 240 G CA 1.071 45.955 45.100 -0.359 0.000 1.133 240 G HN 1.801 nan 8.290 nan 0.000 0.659 241 T N -2.012 112.558 114.554 0.027 0.000 2.912 241 T HA 0.761 5.110 4.350 -0.000 0.000 0.299 241 T C -1.643 173.187 174.700 0.216 0.000 1.052 241 T CA -1.069 61.101 62.100 0.116 0.000 0.996 241 T CB 2.697 71.603 68.868 0.063 0.000 1.070 241 T HN 0.975 nan 8.240 nan 0.000 0.465 242 F N 2.049 122.054 119.950 0.091 0.000 2.831 242 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 242 F C -1.179 174.658 175.800 0.062 0.000 1.224 242 F CA -0.687 57.376 58.000 0.104 0.000 1.048 242 F CB 2.004 41.091 39.000 0.146 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.386 125.349 119.800 0.272 0.000 2.394 243 Q HA 0.502 4.842 4.340 -0.000 0.000 0.261 243 Q C -0.913 175.178 176.000 0.151 0.000 1.023 243 Q CA -0.893 55.030 55.803 0.201 0.000 0.720 243 Q CB 2.650 31.458 28.738 0.117 0.000 1.241 243 Q HN 0.399 nan 8.270 nan 0.000 0.483 244 V N 1.625 121.653 119.914 0.190 0.000 2.655 244 V HA 0.260 4.380 4.120 -0.000 0.000 0.300 244 V C 1.426 177.541 176.094 0.034 0.000 1.044 244 V CA 1.242 63.610 62.300 0.114 0.000 1.095 244 V CB 0.640 32.545 31.823 0.136 0.000 0.952 244 V HN 1.116 nan 8.190 nan 0.000 0.485 245 G N 3.693 112.462 108.800 -0.051 0.000 2.205 245 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G C 0.370 175.233 174.900 -0.062 0.000 0.980 245 G CA 0.284 45.357 45.100 -0.045 0.000 0.632 245 G HN 0.785 nan 8.290 nan 0.000 0.533 246 N N 0.023 118.682 118.700 -0.069 0.000 2.422 246 N HA 0.343 5.083 4.740 -0.000 0.000 0.264 246 N C 0.399 175.861 175.510 -0.080 0.000 1.063 246 N CA -0.670 52.391 53.050 0.018 0.000 0.959 246 N CB 0.340 38.881 38.487 0.090 0.000 1.087 246 N HN 0.315 nan 8.380 nan 0.000 0.483 247 W N 1.754 123.055 121.300 0.002 0.000 3.239 247 W HA 0.253 4.913 4.660 -0.000 0.000 0.348 247 W C 0.523 177.140 176.519 0.162 0.000 1.183 247 W CA -0.653 56.597 57.345 -0.158 0.000 1.819 247 W CB -0.037 29.286 29.460 -0.228 0.000 1.091 247 W HN 0.474 nan 8.180 nan 0.000 0.629 248 N N 2.196 121.156 118.700 0.433 0.000 2.434 248 N HA -0.081 4.658 4.740 -0.000 0.000 0.268 248 N C 1.106 176.904 175.510 0.480 0.000 1.256 248 N CA 0.643 53.917 53.050 0.373 0.000 0.914 248 N CB 0.640 39.266 38.487 0.231 0.000 1.088 248 N HN 0.451 nan 8.380 nan 0.000 0.478 249 E N 3.235 123.712 120.200 0.461 0.000 2.479 249 E HA 0.055 4.404 4.350 -0.000 0.000 0.193 249 E C 0.104 176.789 176.600 0.142 0.000 1.049 249 E CA -0.057 56.537 56.400 0.323 0.000 0.870 249 E CB 0.260 30.235 29.700 0.458 0.000 0.944 249 E HN 0.374 nan 8.360 nan 0.000 0.492 250 I N 2.886 123.536 120.570 0.134 0.000 2.428 250 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 250 I C 0.310 176.455 176.117 0.046 0.000 1.019 250 I CA -0.746 60.600 61.300 0.078 0.000 1.351 250 I CB 0.548 38.593 38.000 0.076 0.000 1.412 250 I HN 0.041 nan 8.210 nan 0.000 0.513 251 N N 5.253 123.961 118.700 0.014 0.000 2.513 251 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 251 N C -0.194 175.321 175.510 0.008 0.000 1.180 251 N CA -0.077 52.973 53.050 0.000 0.000 0.948 251 N CB 0.554 39.018 38.487 -0.039 0.000 1.083 251 N HN 0.634 nan 8.380 nan 0.000 0.455 252 N N 0.312 119.028 118.700 0.027 0.000 2.384 252 N HA 0.352 5.092 4.740 -0.000 0.000 0.301 252 N C 0.700 176.234 175.510 0.040 0.000 1.133 252 N CA -0.769 52.300 53.050 0.030 0.000 0.853 252 N CB 1.465 39.979 38.487 0.045 0.000 1.241 252 N HN 0.368 nan 8.380 nan 0.000 0.502 253 I N 0.166 120.747 120.570 0.019 0.000 2.493 253 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 253 I C 1.922 178.092 176.117 0.088 0.000 1.160 253 I CA 1.056 62.368 61.300 0.021 0.000 1.445 253 I CB -0.307 37.680 38.000 -0.021 0.000 1.086 253 I HN 0.673 nan 8.210 nan 0.000 0.433 254 Q N 0.258 120.103 119.800 0.075 0.000 2.137 254 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 254 Q C 1.596 177.653 176.000 0.095 0.000 0.960 254 Q CA 1.061 56.913 55.803 0.082 0.000 0.847 254 Q CB -0.027 28.748 28.738 0.062 0.000 0.915 254 Q HN 0.444 nan 8.270 nan 0.000 0.448 255 D N 0.094 120.549 120.400 0.091 0.000 2.117 255 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 255 D C 1.718 178.075 176.300 0.096 0.000 0.987 255 D CA 1.270 55.316 54.000 0.078 0.000 0.829 255 D CB -0.262 40.576 40.800 0.063 0.000 0.961 255 D HN 0.348 nan 8.370 nan 0.000 0.460 256 H N 0.925 120.010 119.070 0.025 0.000 2.319 256 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 256 H C 1.676 177.056 175.328 0.086 0.000 1.092 256 H CA 2.008 58.076 56.048 0.034 0.000 1.302 256 H CB 0.055 29.809 29.762 -0.012 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.439 118.370 118.700 0.182 0.000 2.166 257 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 257 N C 2.157 177.720 175.510 0.089 0.000 1.019 257 N CA 1.852 54.985 53.050 0.139 0.000 0.856 257 N CB -0.771 37.814 38.487 0.164 0.000 0.993 257 N HN 0.698 nan 8.380 nan 0.000 0.426 258 T N -1.008 113.584 114.554 0.063 0.000 2.904 258 T HA 0.063 4.413 4.350 -0.000 0.000 0.267 258 T C 2.068 176.774 174.700 0.009 0.000 1.059 258 T CA 0.488 62.612 62.100 0.040 0.000 1.137 258 T CB -0.319 68.570 68.868 0.036 0.000 0.879 258 T HN 0.104 nan 8.240 nan 0.000 0.467 259 I N -0.569 119.995 120.570 -0.009 0.000 2.202 259 I HA -0.036 4.133 4.170 -0.000 0.000 0.242 259 I C 2.591 178.693 176.117 -0.025 0.000 1.091 259 I CA 1.328 62.599 61.300 -0.048 0.000 1.368 259 I CB -0.426 37.537 38.000 -0.062 0.000 1.058 259 I HN 0.430 nan 8.210 nan 0.000 0.410 260 W N 2.519 123.678 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 260 W C 2.156 178.616 176.519 -0.099 0.000 1.206 260 W CA 1.642 58.863 57.345 -0.206 0.000 1.284 260 W CB -0.093 29.166 29.460 -0.336 0.000 1.145 260 W HN 0.183 nan 8.180 nan 0.000 0.502 261 E N -0.369 119.832 120.200 0.001 0.000 2.150 261 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 261 E C 2.388 178.912 176.600 -0.126 0.000 0.985 261 E CA 1.119 57.468 56.400 -0.084 0.000 0.814 261 E CB -0.662 29.059 29.700 0.035 0.000 0.752 261 E HN 0.339 nan 8.360 nan 0.000 0.466 262 G N 0.837 109.582 108.800 -0.090 0.000 2.404 262 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G C 1.706 176.542 174.900 -0.107 0.000 1.174 262 G CA 0.769 45.827 45.100 -0.069 0.000 0.780 262 G HN 0.297 nan 8.290 nan 0.000 0.537 263 C N -0.347 118.849 119.300 -0.174 0.000 2.446 263 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 263 C C 3.008 177.846 174.990 -0.253 0.000 1.275 263 C CA 0.594 59.497 59.018 -0.192 0.000 1.727 263 C CB -1.208 26.398 27.740 -0.223 0.000 2.010 263 C HN 0.587 nan 8.230 nan 0.000 0.486 264 C N 0.788 119.824 119.300 -0.440 0.000 2.410 264 C HA -0.113 4.347 4.460 -0.000 0.000 0.281 264 C C 2.967 177.833 174.990 -0.207 0.000 1.318 264 C CA 1.438 60.181 59.018 -0.457 0.000 1.776 264 C CB -1.507 25.782 27.740 -0.753 0.000 1.942 264 C HN 0.665 nan 8.230 nan 0.000 0.508 265 R N -0.357 120.060 120.500 -0.138 0.000 2.119 265 R HA -0.023 4.317 4.340 -0.000 0.000 0.222 265 R C 2.018 178.319 176.300 0.001 0.000 1.088 265 R CA 1.125 57.195 56.100 -0.050 0.000 0.984 265 R CB -0.369 29.917 30.300 -0.023 0.000 0.884 265 R HN 0.474 nan 8.270 nan 0.000 0.447 266 L N 0.382 121.610 121.223 0.008 0.000 2.240 266 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 266 L C -0.243 176.668 176.870 0.067 0.000 1.106 266 L CA 1.514 56.397 54.840 0.072 0.000 0.793 266 L CB 0.293 42.375 42.059 0.039 0.000 0.927 266 L HN 0.042 nan 8.230 nan 0.000 0.446 267 E N -1.183 119.022 120.200 0.009 0.000 2.768 267 E HA 0.261 4.611 4.350 -0.000 0.000 0.290 267 E C -2.181 174.419 176.600 0.001 0.000 1.100 267 E CA -2.072 54.349 56.400 0.035 0.000 0.768 267 E CB 1.240 30.966 29.700 0.043 0.000 1.501 267 E HN 0.006 nan 8.360 nan 0.000 0.384 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.198 178.513 177.300 0.026 0.000 1.145 268 P CA 1.265 64.358 63.100 -0.011 0.000 0.795 268 P CB 0.112 31.808 31.700 -0.008 0.000 0.775 269 T N -3.648 110.960 114.554 0.089 0.000 3.113 269 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 269 T C 1.638 176.512 174.700 0.290 0.000 1.143 269 T CA 0.491 62.675 62.100 0.140 0.000 1.090 269 T CB -1.231 67.747 68.868 0.184 0.000 0.922 269 T HN 0.062 nan 8.240 nan 0.000 0.521 270 L N 0.811 122.147 121.223 0.189 0.000 2.353 270 L HA -0.044 4.295 4.340 -0.000 0.000 0.220 270 L C 2.860 179.840 176.870 0.184 0.000 1.133 270 L CA 1.224 56.148 54.840 0.140 0.000 0.798 270 L CB -0.618 41.319 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.606 121.087 120.400 0.134 0.000 2.107 271 K HA -0.253 4.066 4.320 -0.000 0.000 0.211 271 K C 0.897 177.642 176.600 0.242 0.000 1.049 271 K CA 2.130 58.522 56.287 0.175 0.000 0.927 271 K CB -0.072 32.482 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.265 120.807 120.400 0.236 0.000 2.340 272 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 272 D C -0.020 176.504 176.300 0.374 0.000 1.081 272 D CA 0.202 54.344 54.000 0.236 0.000 0.842 272 D CB 0.480 41.338 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.117 124.212 122.820 0.458 0.000 2.425 273 A HA 0.202 4.522 4.320 -0.000 0.000 0.249 273 A C 0.430 178.187 177.584 0.289 0.000 1.084 273 A CA -0.142 52.131 52.037 0.394 0.000 0.781 273 A CB 0.571 19.769 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.935 122.451 120.400 0.193 0.000 2.201 274 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 274 K C -0.801 175.852 176.600 0.090 0.000 1.027 274 K CA 0.024 56.381 56.287 0.117 0.000 0.909 274 K CB 1.223 33.778 32.500 0.092 0.000 1.062 274 K HN 0.607 nan 8.250 nan 0.000 0.465 275 I N 3.682 124.269 120.570 0.030 0.000 2.416 275 I HA -0.058 4.112 4.170 -0.000 0.000 0.288 275 I C 1.418 177.543 176.117 0.014 0.000 1.051 275 I CA -0.135 61.172 61.300 0.011 0.000 1.375 275 I CB 1.149 39.097 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.140 123.079 119.914 0.042 0.000 3.565 276 V HA 0.589 4.709 4.120 -0.000 0.000 0.260 276 V C 0.626 176.734 176.094 0.024 0.000 1.231 276 V CA 0.690 63.014 62.300 0.039 0.000 1.100 276 V CB 0.041 31.903 31.823 0.064 0.000 0.807 276 V HN 0.874 nan 8.190 nan 0.000 0.454 277 G N -0.540 108.258 108.800 -0.003 0.000 2.338 277 G HA2 0.509 4.469 3.960 -0.000 0.000 0.295 277 G HA3 0.509 4.469 3.960 -0.000 0.000 0.295 277 G C -1.926 172.781 174.900 -0.322 0.000 1.461 277 G CA -0.634 44.351 45.100 -0.192 0.000 0.817 277 G HN 0.243 nan 8.290 nan 0.000 0.556 278 E N -0.737 119.011 120.200 -0.754 0.000 2.340 278 E HA 0.632 4.982 4.350 -0.000 0.000 0.273 278 E C -1.718 174.363 176.600 -0.865 0.000 0.891 278 E CA -0.663 55.438 56.400 -0.498 0.000 0.757 278 E CB 2.906 32.495 29.700 -0.186 0.000 1.231 278 E HN 0.485 nan 8.360 nan 0.000 0.439 279 Y N -0.654 119.644 120.300 -0.003 0.000 2.638 279 Y HA 0.455 5.005 4.550 -0.000 0.000 0.335 279 Y C 0.032 175.902 175.900 -0.050 0.000 1.155 279 Y CA -0.862 57.224 58.100 -0.023 0.000 1.046 279 Y CB 2.321 40.763 38.460 -0.031 0.000 1.303 279 Y HN 0.541 nan 8.280 nan 0.000 0.460 280 T N -1.204 113.390 114.554 0.068 0.000 2.896 280 T HA 0.947 5.297 4.350 -0.000 0.000 0.297 280 T C -0.556 174.014 174.700 -0.217 0.000 1.108 280 T CA -0.411 61.638 62.100 -0.086 0.000 1.004 280 T CB 2.065 70.852 68.868 -0.135 0.000 1.159 280 T HN 1.280 nan 8.240 nan 0.000 0.499 281 G N 0.595 109.148 108.800 -0.412 0.000 2.623 281 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 281 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 281 G C -1.994 172.468 174.900 -0.731 0.000 1.437 281 G CA -0.899 43.878 45.100 -0.537 0.000 0.798 281 G HN 0.578 nan 8.290 nan 0.000 0.488 282 F N 0.897 120.752 119.950 -0.158 0.000 2.361 282 F HA 0.562 5.089 4.527 -0.000 0.000 0.364 282 F C 1.011 176.613 175.800 -0.330 0.000 1.117 282 F CA -0.851 56.954 58.000 -0.325 0.000 1.071 282 F CB 1.588 40.282 39.000 -0.510 0.000 1.188 282 F HN 0.099 nan 8.300 nan 0.000 0.464 283 R N 4.365 124.755 120.500 -0.183 0.000 2.537 283 R HA 0.185 4.525 4.340 -0.000 0.000 0.280 283 R C -2.339 173.874 176.300 -0.146 0.000 1.058 283 R CA -1.343 54.651 56.100 -0.176 0.000 1.057 283 R CB 0.215 30.349 30.300 -0.277 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.045 nan 4.420 nan 0.000 0.256 284 P C -0.597 176.695 177.300 -0.014 0.000 1.689 284 P CA -0.121 62.929 63.100 -0.082 0.000 1.124 284 P CB 0.511 32.206 31.700 -0.009 0.000 1.766 285 V N 4.953 124.868 119.914 0.003 0.000 2.637 285 V HA 0.249 4.369 4.120 -0.000 0.000 0.296 285 V C 0.952 177.106 176.094 0.099 0.000 1.046 285 V CA 0.420 62.782 62.300 0.104 0.000 1.066 285 V CB 0.060 31.973 31.823 0.151 0.000 0.968 285 V HN 0.533 nan 8.190 nan 0.000 0.483 286 R N 4.033 124.609 120.500 0.126 0.000 2.664 286 R HA 0.333 4.673 4.340 -0.000 0.000 0.266 286 R C -2.433 173.945 176.300 0.130 0.000 1.046 286 R CA -1.081 55.081 56.100 0.104 0.000 0.885 286 R CB 2.013 32.354 30.300 0.068 0.000 1.254 286 R HN 0.403 nan 8.270 nan 0.000 0.465 287 P HA -0.098 nan 4.420 nan 0.000 0.222 287 P C -0.927 176.441 177.300 0.114 0.000 1.147 287 P CA 0.899 64.064 63.100 0.108 0.000 0.790 287 P CB 0.228 31.969 31.700 0.068 0.000 0.780 288 Q N -3.011 116.843 119.800 0.090 0.000 2.545 288 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 288 Q C -1.257 174.761 176.000 0.030 0.000 0.975 288 Q CA -0.959 54.898 55.803 0.089 0.000 0.876 288 Q CB 1.084 29.855 28.738 0.055 0.000 1.472 288 Q HN -0.363 nan 8.270 nan 0.000 0.389 289 V N 1.811 121.761 119.914 0.060 0.000 2.694 289 V HA 0.020 4.140 4.120 -0.000 0.000 0.306 289 V C 0.502 176.513 176.094 -0.138 0.000 1.054 289 V CA 0.371 62.607 62.300 -0.107 0.000 1.161 289 V CB 0.497 32.332 31.823 0.019 0.000 0.916 289 V HN 0.691 nan 8.190 nan 0.000 0.490 290 R N 4.759 125.033 120.500 -0.376 0.000 2.196 290 R HA 0.539 4.879 4.340 -0.000 0.000 0.340 290 R C -1.217 174.919 176.300 -0.273 0.000 1.043 290 R CA -0.614 55.248 56.100 -0.396 0.000 0.883 290 R CB 0.566 30.375 30.300 -0.819 0.000 1.078 290 R HN 0.508 nan 8.270 nan 0.000 0.462 291 L N 4.958 126.144 121.223 -0.062 0.000 2.518 291 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 291 L C -1.729 175.182 176.870 0.069 0.000 0.982 291 L CA -0.128 54.719 54.840 0.012 0.000 0.873 291 L CB 1.280 43.332 42.059 -0.012 0.000 1.198 291 L HN 0.876 nan 8.230 nan 0.000 0.427 292 E N 3.034 123.292 120.200 0.097 0.000 2.396 292 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 292 E C -1.566 175.100 176.600 0.111 0.000 1.065 292 E CA -1.102 55.359 56.400 0.101 0.000 0.831 292 E CB 1.345 31.104 29.700 0.099 0.000 1.272 292 E HN 0.571 nan 8.360 nan 0.000 0.443 293 R N 0.988 121.522 120.500 0.058 0.000 2.459 293 R HA 0.385 4.725 4.340 -0.000 0.000 0.281 293 R C -0.807 175.505 176.300 0.020 0.000 1.050 293 R CA -0.153 55.952 56.100 0.010 0.000 1.055 293 R CB 1.198 31.498 30.300 -0.001 0.000 1.045 293 R HN 0.708 nan 8.270 nan 0.000 0.495 294 E N 2.382 122.563 120.200 -0.031 0.000 2.335 294 E HA 0.124 4.474 4.350 -0.000 0.000 0.280 294 E C -1.528 175.036 176.600 -0.061 0.000 0.918 294 E CA -0.598 55.796 56.400 -0.010 0.000 0.765 294 E CB 1.639 31.374 29.700 0.060 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.904 122.673 119.800 -0.051 0.000 2.214 295 Q HA 0.595 4.935 4.340 -0.000 0.000 0.251 295 Q C -0.561 175.382 176.000 -0.095 0.000 0.936 295 Q CA -0.704 55.058 55.803 -0.068 0.000 0.894 295 Q CB 1.916 30.620 28.738 -0.058 0.000 1.252 295 Q HN 0.429 nan 8.270 nan 0.000 0.448 296 L N 1.795 122.951 121.223 -0.111 0.000 2.470 296 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 296 L C -0.691 175.988 176.870 -0.318 0.000 0.964 296 L CA -0.645 54.049 54.840 -0.243 0.000 0.839 296 L CB 2.113 44.051 42.059 -0.201 0.000 1.276 296 L HN 0.465 nan 8.230 nan 0.000 0.403 297 R N 3.027 123.271 120.500 -0.427 0.000 2.265 297 R HA 0.494 4.834 4.340 -0.000 0.000 0.314 297 R C -1.371 174.591 176.300 -0.564 0.000 1.053 297 R CA -0.184 55.723 56.100 -0.323 0.000 0.931 297 R CB 0.834 31.010 30.300 -0.206 0.000 1.024 297 R HN 0.287 nan 8.270 nan 0.000 0.457 298 F N 2.140 122.100 119.950 0.017 0.000 2.824 298 F HA 0.276 4.803 4.527 -0.000 0.000 0.375 298 F C 1.077 176.886 175.800 0.015 0.000 1.190 298 F CA -0.189 57.825 58.000 0.023 0.000 1.180 298 F CB 1.436 40.455 39.000 0.033 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.522 110.396 108.800 0.122 0.000 3.274 299 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G C 0.852 175.775 174.900 0.038 0.000 1.295 299 G CA 0.410 45.552 45.100 0.071 0.000 1.004 299 G HN 0.432 nan 8.290 nan 0.000 0.614 300 S N 1.334 117.062 115.700 0.047 0.000 2.506 300 S HA 0.588 5.057 4.470 -0.000 0.000 0.245 300 S C 0.051 174.673 174.600 0.036 0.000 1.088 300 S CA 0.747 58.964 58.200 0.029 0.000 1.099 300 S CB 0.307 63.521 63.200 0.022 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.283 117.017 115.700 0.056 0.000 2.677 301 S HA 0.487 4.957 4.470 -0.000 0.000 0.283 301 S C -1.088 173.547 174.600 0.058 0.000 1.159 301 S CA -1.025 57.214 58.200 0.065 0.000 1.001 301 S CB 0.871 64.131 63.200 0.100 0.000 1.032 301 S HN 0.118 nan 8.310 nan 0.000 0.487 302 N N 2.135 120.847 118.700 0.021 0.000 2.499 302 N HA 0.560 5.300 4.740 -0.000 0.000 0.281 302 N C -0.825 174.702 175.510 0.029 0.000 1.098 302 N CA -0.015 53.032 53.050 -0.005 0.000 0.979 302 N CB 1.540 40.012 38.487 -0.024 0.000 1.121 302 N HN 0.723 nan 8.380 nan 0.000 0.466 303 T N 1.349 115.928 114.554 0.042 0.000 2.991 303 T HA 0.219 4.569 4.350 -0.000 0.000 0.303 303 T C -0.505 174.200 174.700 0.008 0.000 1.015 303 T CA -0.754 61.382 62.100 0.061 0.000 1.007 303 T CB 1.807 70.774 68.868 0.164 0.000 1.034 303 T HN 0.217 nan 8.240 nan 0.000 0.446 304 E N 1.778 121.965 120.200 -0.022 0.000 2.343 304 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 304 E C -0.494 176.049 176.600 -0.096 0.000 1.047 304 E CA -0.395 55.971 56.400 -0.058 0.000 0.874 304 E CB 1.792 31.463 29.700 -0.049 0.000 1.033 304 E HN 0.295 nan 8.360 nan 0.000 0.409 305 V N 3.484 123.293 119.914 -0.174 0.000 2.760 305 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 305 V C -0.260 175.641 176.094 -0.322 0.000 1.077 305 V CA -0.666 61.443 62.300 -0.318 0.000 0.910 305 V CB 1.906 33.388 31.823 -0.568 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.446 123.844 120.570 -0.288 0.000 2.478 306 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 306 I C -0.762 175.239 176.117 -0.193 0.000 1.042 306 I CA -0.542 60.649 61.300 -0.181 0.000 1.067 306 I CB 1.916 39.889 38.000 -0.045 0.000 1.233 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 H N 4.538 123.643 119.070 0.059 0.000 2.481 307 H HA 0.419 4.975 4.556 -0.000 0.000 0.339 307 H C -0.156 175.218 175.328 0.077 0.000 1.131 307 H CA -0.368 55.761 56.048 0.134 0.000 1.301 307 H CB 0.987 30.823 29.762 0.123 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.435 121.326 118.700 0.318 0.000 2.793 308 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 308 N C -2.027 173.710 175.510 0.377 0.000 1.308 308 N CA -0.574 52.601 53.050 0.208 0.000 0.781 308 N CB 0.239 38.828 38.487 0.169 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.799 119.566 120.300 0.109 0.000 2.713 309 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 309 Y C 0.582 176.340 175.900 -0.237 0.000 1.222 309 Y CA -0.684 57.452 58.100 0.060 0.000 1.061 309 Y CB 0.731 39.272 38.460 0.134 0.000 1.314 309 Y HN 0.299 nan 8.280 nan 0.000 0.453 310 G N 0.676 109.502 108.800 0.044 0.000 2.141 310 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.195 310 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.195 310 G C -0.270 174.452 174.900 -0.297 0.000 1.012 310 G CA 0.193 45.238 45.100 -0.091 0.000 0.696 310 G HN 1.092 nan 8.290 nan 0.000 0.508 311 H N 0.322 119.324 119.070 -0.113 0.000 2.556 311 H HA 0.412 4.968 4.556 -0.000 0.000 0.268 311 H C 2.240 177.077 175.328 -0.818 0.000 0.996 311 H CA 1.259 57.042 56.048 -0.441 0.000 1.157 311 H CB 0.006 29.598 29.762 -0.284 0.000 1.355 311 H HN 1.243 nan 8.280 nan 0.000 0.597 312 G N 0.648 109.277 108.800 -0.287 0.000 2.602 312 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.306 312 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.306 312 G C 1.382 176.236 174.900 -0.076 0.000 1.301 312 G CA 0.170 45.213 45.100 -0.096 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.579 108.375 108.800 0.257 0.000 3.332 313 G HA2 0.436 4.396 3.960 -0.000 0.000 0.242 313 G HA3 0.436 4.396 3.960 -0.000 0.000 0.242 313 G C 0.521 175.538 174.900 0.196 0.000 1.276 313 G CA 1.350 46.662 45.100 0.353 0.000 0.988 313 G HN 1.528 nan 8.290 nan 0.000 0.517 314 Y N -4.401 115.881 120.300 -0.031 0.000 2.863 314 Y HA 0.409 4.959 4.550 -0.000 0.000 0.254 314 Y C 1.520 177.386 175.900 -0.057 0.000 1.124 314 Y CA -0.879 57.131 58.100 -0.149 0.000 1.203 314 Y CB -0.124 38.135 38.460 -0.336 0.000 1.269 314 Y HN -0.077 nan 8.280 nan 0.000 0.586 315 G N 1.729 110.475 108.800 -0.090 0.000 2.422 315 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 315 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 315 G C 1.328 176.246 174.900 0.029 0.000 1.146 315 G CA 1.386 46.446 45.100 -0.067 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.286 121.523 121.223 0.024 0.000 2.056 316 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 316 L C 3.121 180.130 176.870 0.232 0.000 1.078 316 L CA 1.429 56.322 54.840 0.089 0.000 0.749 316 L CB -0.765 41.291 42.059 -0.005 0.000 0.901 316 L HN 0.130 nan 8.230 nan 0.000 0.433 317 T N -0.381 114.173 114.554 -0.001 0.000 2.897 317 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 317 T C 1.610 176.322 174.700 0.020 0.000 1.084 317 T CA 1.371 63.292 62.100 -0.297 0.000 1.123 317 T CB 0.039 68.479 68.868 -0.713 0.000 0.865 317 T HN 0.287 nan 8.240 nan 0.000 0.496 318 I N 0.283 120.975 120.570 0.204 0.000 4.442 318 I HA 0.083 4.253 4.170 -0.000 0.000 0.331 318 I C 2.113 178.349 176.117 0.199 0.000 1.364 318 I CA -0.169 61.298 61.300 0.279 0.000 1.207 318 I CB 0.203 38.432 38.000 0.383 0.000 1.298 318 I HN 0.297 nan 8.210 nan 0.000 0.463 319 H N 0.447 119.594 119.070 0.129 0.000 2.394 319 H HA -0.318 4.238 4.556 -0.000 0.000 0.297 319 H C 1.796 177.195 175.328 0.119 0.000 1.113 319 H CA 1.936 58.018 56.048 0.056 0.000 1.277 319 H CB -0.954 28.881 29.762 0.123 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.707 123.565 121.300 -0.736 0.000 2.418 320 W HA -0.054 4.606 4.660 -0.000 0.000 0.292 320 W C 2.514 178.870 176.519 -0.271 0.000 1.213 320 W CA 1.410 58.439 57.345 -0.528 0.000 1.283 320 W CB -0.293 28.776 29.460 -0.651 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.360 109.102 108.800 -0.096 0.000 2.418 321 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 321 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 321 G C 1.450 175.940 174.900 -0.683 0.000 1.158 321 G CA 1.461 46.465 45.100 -0.159 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.993 119.875 119.300 -0.696 0.000 2.429 322 C HA 0.197 4.657 4.460 -0.000 0.000 0.277 322 C C 3.536 178.210 174.990 -0.527 0.000 1.262 322 C CA 0.666 59.208 59.018 -0.794 0.000 1.733 322 C CB -1.026 26.455 27.740 -0.433 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.599 123.138 122.820 -0.469 0.000 1.940 323 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 323 A C 2.140 179.407 177.584 -0.527 0.000 1.176 323 A CA 1.541 53.298 52.037 -0.466 0.000 0.631 323 A CB -0.613 18.035 19.000 -0.586 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.203 119.624 121.223 -0.661 0.000 2.056 324 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 324 L C 2.679 179.403 176.870 -0.244 0.000 1.078 324 L CA 1.745 56.309 54.840 -0.460 0.000 0.749 324 L CB -0.516 41.303 42.059 -0.401 0.000 0.901 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 E N 0.243 120.274 120.200 -0.282 0.000 2.085 325 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 325 E C 2.096 178.641 176.600 -0.093 0.000 0.994 325 E CA 1.321 57.635 56.400 -0.143 0.000 0.801 325 E CB -0.166 29.376 29.700 -0.264 0.000 0.743 325 E HN 0.181 nan 8.360 nan 0.000 0.453 326 V N 0.733 120.557 119.914 -0.151 0.000 2.407 326 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 326 V C 2.340 178.445 176.094 0.019 0.000 1.055 326 V CA 1.768 64.029 62.300 -0.064 0.000 1.049 326 V CB -0.958 30.808 31.823 -0.094 0.000 0.662 326 V HN 0.454 nan 8.190 nan 0.000 0.455 327 A N -0.192 122.627 122.820 -0.001 0.000 1.940 327 A HA -0.292 4.027 4.320 -0.000 0.000 0.219 327 A C 2.341 180.096 177.584 0.285 0.000 1.176 327 A CA 2.283 54.423 52.037 0.173 0.000 0.631 327 A CB -0.483 18.569 19.000 0.087 0.000 0.814 327 A HN 0.560 nan 8.150 nan 0.000 0.446 328 K N -0.190 120.296 120.400 0.143 0.000 2.026 328 K HA -0.078 4.241 4.320 -0.000 0.000 0.208 328 K C 1.878 178.550 176.600 0.119 0.000 1.048 328 K CA 1.498 57.867 56.287 0.136 0.000 0.929 328 K CB -0.337 32.214 32.500 0.084 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.140 121.420 121.223 0.096 0.000 2.083 329 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 329 L C 2.463 179.371 176.870 0.063 0.000 1.083 329 L CA 1.035 55.914 54.840 0.066 0.000 0.752 329 L CB -0.521 41.572 42.059 0.056 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.213 121.127 119.950 -0.061 0.000 2.216 330 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 330 F C 2.191 177.857 175.800 -0.224 0.000 1.085 330 F CA 1.253 59.163 58.000 -0.149 0.000 1.326 330 F CB -0.483 38.416 39.000 -0.167 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.386 109.163 108.800 -0.039 0.000 2.446 331 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G C 1.779 176.580 174.900 -0.166 0.000 1.168 331 G CA 0.891 45.937 45.100 -0.091 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.059 120.285 120.400 -0.093 0.000 2.063 332 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 332 K C 2.543 179.045 176.600 -0.163 0.000 1.048 332 K CA 1.144 57.375 56.287 -0.094 0.000 0.928 332 K CB -0.439 32.032 32.500 -0.050 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.064 121.842 119.914 -0.227 0.000 2.469 333 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 333 V C 2.157 178.047 176.094 -0.341 0.000 1.064 333 V CA 1.580 63.718 62.300 -0.269 0.000 1.066 333 V CB -0.433 31.191 31.823 -0.331 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.215 121.158 121.223 -0.465 0.000 2.109 334 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 334 L C 2.691 179.428 176.870 -0.223 0.000 1.086 334 L CA 1.819 56.414 54.840 -0.409 0.000 0.760 334 L CB -0.680 41.083 42.059 -0.494 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.453 120.552 120.200 -0.168 0.000 2.208 335 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 335 E C 1.542 178.088 176.600 -0.090 0.000 0.988 335 E CA 0.934 57.274 56.400 -0.101 0.000 0.828 335 E CB -0.145 29.517 29.700 -0.064 0.000 0.763 335 E HN 0.566 nan 8.360 nan 0.000 0.478 336 E N 1.106 121.243 120.200 -0.105 0.000 2.072 336 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 336 E C 2.088 178.637 176.600 -0.084 0.000 0.982 336 E CA 0.651 57.001 56.400 -0.083 0.000 0.803 336 E CB -0.065 29.584 29.700 -0.084 0.000 0.755 336 E HN 0.229 nan 8.360 nan 0.000 0.453 337 R N 0.753 121.187 120.500 -0.110 0.000 2.339 337 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 337 R C 0.002 176.253 176.300 -0.081 0.000 1.018 337 R CA 0.170 56.213 56.100 -0.096 0.000 1.036 337 R CB -0.091 30.139 30.300 -0.116 0.000 0.899 337 R HN 0.131 nan 8.270 nan 0.000 0.473 338 N N 0.433 119.084 118.700 -0.081 0.000 2.815 338 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 338 N C -0.583 174.889 175.510 -0.063 0.000 1.110 338 N CA 1.150 54.163 53.050 -0.062 0.000 0.699 338 N CB -1.288 37.173 38.487 -0.045 0.000 1.040 338 N HN 0.206 nan 8.380 nan 0.000 0.555 339 L N 0.000 121.170 121.223 -0.088 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 339 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502