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_C 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 0.953 121.471 120.500 0.030 0.000 2.298 2 R HA 0.696 5.036 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 -0.351 55.760 56.100 0.018 0.000 0.957 2 R CB 1.022 31.325 30.300 0.005 0.000 1.003 2 R HN 0.388 nan 8.270 nan 0.000 0.454 3 V N 3.588 123.498 119.914 -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 2.421 34.214 31.823 -0.050 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.190 124.031 119.914 -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 -0.152 0.000 1.054 4 V CA -0.580 61.587 62.300 -0.223 0.000 0.882 4 V CB 2.242 33.889 31.823 -0.294 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.021 125.838 119.914 -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 -0.023 0.000 1.034 5 V CA -0.441 61.817 62.300 -0.070 0.000 0.893 5 V CB 1.833 33.612 31.823 -0.073 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.311 124.918 120.570 0.062 0.000 2.354 6 I HA 0.770 4.940 4.170 -0.000 0.000 0.286 6 I C 0.538 176.731 176.117 0.127 0.000 1.007 6 I CA -0.064 61.307 61.300 0.119 0.000 1.167 6 I CB 1.365 39.461 38.000 0.159 0.000 1.320 6 I HN 0.868 nan 8.210 nan 0.000 0.458 7 G N 4.278 113.149 108.800 0.118 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 -0.681 174.305 174.900 0.144 0.000 1.501 7 G CA -0.221 44.953 45.100 0.125 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.678 123.588 122.820 0.151 0.000 2.594 8 A HA 0.799 5.119 4.320 -0.000 0.000 0.292 8 A C 1.121 178.827 177.584 0.202 0.000 1.026 8 A CA 1.140 53.329 52.037 0.253 0.000 0.983 8 A CB -0.019 19.254 19.000 0.455 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.329 107.566 108.800 0.157 0.000 2.525 9 G HA2 0.377 4.337 3.960 -0.000 0.000 0.287 9 G HA3 0.377 4.337 3.960 -0.000 0.000 0.287 9 G C 1.105 176.058 174.900 0.089 0.000 1.350 9 G CA 0.390 45.569 45.100 0.132 0.000 1.039 9 G HN 0.518 nan 8.290 nan 0.000 0.513 10 V N -0.059 119.885 119.914 0.050 0.000 2.490 10 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 10 V C 2.521 178.634 176.094 0.032 0.000 1.061 10 V CA 1.420 63.722 62.300 0.003 0.000 1.064 10 V CB -0.548 31.251 31.823 -0.040 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.947 121.539 120.570 0.038 0.000 2.163 11 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 11 I C 2.735 178.895 176.117 0.072 0.000 1.081 11 I CA 1.774 63.096 61.300 0.037 0.000 1.353 11 I CB -2.152 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 1.500 110.356 108.800 0.095 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 0.070 0.000 1.186 12 G CA 0.501 45.653 45.100 0.088 0.000 0.779 12 G HN 0.299 nan 8.290 nan 0.000 0.543 13 L N 1.484 122.761 121.223 0.089 0.000 2.046 13 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 13 L C 3.354 180.271 176.870 0.078 0.000 1.077 13 L CA 1.643 56.532 54.840 0.080 0.000 0.747 13 L CB -0.686 41.420 42.059 0.078 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.409 114.363 115.700 0.120 0.000 2.383 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 14 S C 1.945 176.625 174.600 0.133 0.000 1.026 14 S CA 1.596 59.952 58.200 0.260 0.000 0.981 14 S CB -0.809 62.700 63.200 0.515 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.776 117.354 114.554 0.040 0.000 2.708 15 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 15 T C 2.249 176.915 174.700 -0.056 0.000 1.037 15 T CA 1.398 63.465 62.100 -0.055 0.000 1.146 15 T CB -0.853 67.986 68.868 -0.050 0.000 0.865 15 T HN 0.621 nan 8.240 nan 0.000 0.435 16 A N 1.264 124.066 122.820 -0.031 0.000 1.883 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 16 A C 2.249 179.828 177.584 -0.010 0.000 1.186 16 A CA 1.434 53.439 52.037 -0.054 0.000 0.624 16 A CB -0.864 18.093 19.000 -0.072 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.705 121.223 0.030 0.000 2.056 17 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 17 L C 2.583 179.527 176.870 0.124 0.000 1.078 17 L CA 2.137 57.017 54.840 0.068 0.000 0.749 17 L CB -0.892 41.248 42.059 0.136 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.411 118.940 119.300 0.085 0.000 2.413 18 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 18 C C 2.735 177.722 174.990 -0.005 0.000 1.236 18 C CA 1.215 60.227 59.018 -0.010 0.000 1.735 18 C CB -0.892 26.648 27.740 -0.333 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.461 120.099 120.570 -0.015 0.000 2.202 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 19 I C 2.737 178.935 176.117 0.136 0.000 1.091 19 I CA 1.735 63.058 61.300 0.038 0.000 1.368 19 I CB -0.871 37.017 38.000 -0.186 0.000 1.058 19 I HN 0.535 nan 8.210 nan 0.000 0.410 20 H N 1.294 120.368 119.070 0.005 0.000 2.353 20 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 20 H C 2.013 177.394 175.328 0.089 0.000 1.090 20 H CA 1.996 58.074 56.048 0.049 0.000 1.327 20 H CB 0.060 29.806 29.762 -0.027 0.000 1.383 20 H HN 0.400 nan 8.280 nan 0.000 0.508 21 E N 0.306 120.666 120.200 0.266 0.000 2.085 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 21 E C 2.436 179.144 176.600 0.180 0.000 0.994 21 E CA 0.993 57.517 56.400 0.206 0.000 0.801 21 E CB 0.123 29.936 29.700 0.188 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.181 119.316 120.500 -0.005 0.000 2.093 22 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 22 R C 1.650 177.684 176.300 -0.444 0.000 1.101 22 R CA 1.155 57.075 56.100 -0.299 0.000 0.979 22 R CB 0.028 29.960 30.300 -0.614 0.000 0.877 22 R HN 0.293 nan 8.270 nan 0.000 0.441 23 Y N -0.243 120.122 120.300 0.108 0.000 2.481 23 Y HA 0.022 4.571 4.550 -0.000 0.000 0.258 23 Y C 2.346 178.218 175.900 -0.046 0.000 1.103 23 Y CA 0.151 58.285 58.100 0.057 0.000 1.287 23 Y CB -0.323 38.248 38.460 0.184 0.000 1.108 23 Y HN 0.186 nan 8.280 nan 0.000 0.529 24 H N -0.336 118.659 119.070 -0.124 0.000 2.426 24 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 24 H C 1.826 177.114 175.328 -0.066 0.000 1.107 24 H CA 1.629 57.545 56.048 -0.220 0.000 1.298 24 H CB -0.843 28.628 29.762 -0.485 0.000 1.377 24 H HN 0.363 nan 8.280 nan 0.000 0.519 25 S N 1.005 116.135 115.700 -0.949 0.000 2.345 25 S HA -0.100 4.370 4.470 -0.000 0.000 0.220 25 S C 2.409 176.875 174.600 -0.222 0.000 1.031 25 S CA 1.213 59.038 58.200 -0.624 0.000 0.996 25 S CB -0.948 61.879 63.200 -0.621 0.000 0.882 25 S HN 0.233 nan 8.310 nan 0.000 0.445 26 V N 2.167 122.003 119.914 -0.129 0.000 2.229 26 V HA 0.047 4.167 4.120 -0.000 0.000 0.243 26 V C 1.365 177.467 176.094 0.013 0.000 1.042 26 V CA 1.156 63.449 62.300 -0.012 0.000 1.000 26 V CB -0.804 31.069 31.823 0.084 0.000 0.637 26 V HN 0.447 nan 8.190 nan 0.000 0.446 27 L N 1.165 122.419 121.223 0.053 0.000 2.325 27 L HA 0.104 4.444 4.340 -0.000 0.000 0.284 27 L C 1.512 178.393 176.870 0.018 0.000 1.089 27 L CA 0.115 54.978 54.840 0.039 0.000 0.836 27 L CB 0.793 42.894 42.059 0.069 0.000 1.184 27 L HN 0.385 nan 8.230 nan 0.000 0.444 28 Q N 3.514 123.319 119.800 0.007 0.000 2.045 28 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 28 Q C -1.297 174.716 176.000 0.022 0.000 0.991 28 Q CA 1.086 56.894 55.803 0.008 0.000 0.851 28 Q CB -0.893 27.849 28.738 0.006 0.000 0.911 28 Q HN 0.565 nan 8.270 nan 0.000 0.418 29 P HA 0.356 nan 4.420 nan 0.000 0.281 29 P C -1.062 176.263 177.300 0.043 0.000 1.281 29 P CA -0.241 62.880 63.100 0.034 0.000 0.811 29 P CB 1.234 32.950 31.700 0.028 0.000 1.154 30 L N 0.283 121.537 121.223 0.051 0.000 4.403 30 L HA 0.163 4.503 4.340 -0.000 0.000 0.245 30 L C -1.631 175.278 176.870 0.064 0.000 1.066 30 L CA -0.152 54.725 54.840 0.062 0.000 1.377 30 L CB -0.081 42.008 42.059 0.050 0.000 1.961 30 L HN 0.408 nan 8.230 nan 0.000 0.701 31 D N 4.572 125.005 120.400 0.056 0.000 2.443 31 D HA 0.417 5.057 4.640 -0.000 0.000 0.221 31 D C -0.838 175.476 176.300 0.024 0.000 1.097 31 D CA -0.076 53.953 54.000 0.048 0.000 0.865 31 D CB 1.361 42.187 40.800 0.043 0.000 1.034 31 D HN 0.291 nan 8.370 nan 0.000 0.511 32 V N 4.059 123.989 119.914 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 -0.073 0.000 1.045 32 V CA -0.464 61.816 62.300 -0.035 0.000 0.945 32 V CB 1.697 33.506 31.823 -0.024 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.546 122.865 120.400 -0.135 0.000 2.508 33 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 33 K C -1.873 174.579 176.600 -0.247 0.000 0.949 33 K CA -0.767 55.452 56.287 -0.114 0.000 0.834 33 K CB 2.852 35.329 32.500 -0.039 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.717 122.512 119.914 -0.198 0.000 2.531 34 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 34 V C -1.438 174.820 176.094 0.274 0.000 1.034 34 V CA -0.868 61.352 62.300 -0.133 0.000 0.865 34 V CB 1.029 32.649 31.823 -0.339 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 2.057 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 1.579 124.480 122.820 0.136 0.000 2.577 36 A HA 0.421 4.741 4.320 -0.000 0.000 0.297 36 A C -0.330 177.019 177.584 -0.392 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 0.539 120.733 120.400 -0.343 0.000 2.350 37 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 37 D C 0.322 176.395 176.300 -0.378 0.000 1.031 37 D CA 0.483 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 -0.393 119.817 120.500 -0.482 0.000 2.548 38 R HA 0.438 4.778 4.340 -0.000 0.000 0.280 38 R C -1.367 174.712 176.300 -0.369 0.000 1.061 38 R CA -0.665 55.246 56.100 -0.314 0.000 0.915 38 R CB 1.328 31.539 30.300 -0.149 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.149 119.891 119.950 0.149 0.000 2.557 39 F HA 0.400 4.927 4.527 -0.000 0.000 0.336 39 F C 1.277 177.170 175.800 0.154 0.000 1.058 39 F CA -0.777 57.302 58.000 0.132 0.000 0.988 39 F CB 1.543 40.594 39.000 0.084 0.000 1.275 39 F HN 0.281 nan 8.300 nan 0.000 0.488 40 T N 2.746 117.466 114.554 0.277 0.000 2.932 40 T HA 0.113 4.463 4.350 -0.000 0.000 0.312 40 T C -1.555 173.181 174.700 0.060 0.000 1.071 40 T CA -1.079 61.081 62.100 0.100 0.000 1.128 40 T CB 0.561 69.453 68.868 0.040 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 0.493 177.539 177.300 -0.424 0.000 1.281 41 P CA 0.307 63.208 63.100 -0.332 0.000 0.792 41 P CB -0.225 31.189 31.700 -0.477 0.000 1.193 42 F N 0.428 120.413 119.950 0.058 0.000 2.811 42 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 42 F C 1.798 177.642 175.800 0.073 0.000 1.151 42 F CA 0.221 58.254 58.000 0.055 0.000 1.412 42 F CB -1.035 37.986 39.000 0.034 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.463 111.202 114.554 0.185 0.000 2.788 43 T HA 0.102 4.452 4.350 -0.000 0.000 0.280 43 T C 1.439 176.248 174.700 0.181 0.000 0.984 43 T CA -0.216 62.007 62.100 0.203 0.000 0.972 43 T CB 1.139 70.104 68.868 0.162 0.000 1.039 43 T HN 0.010 nan 8.240 nan 0.000 0.530 44 T N 0.735 115.422 114.554 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 0.041 0.000 1.059 44 T CA 1.544 63.717 62.100 0.122 0.000 1.137 44 T CB -0.785 68.142 68.868 0.099 0.000 0.879 44 T HN 0.780 nan 8.240 nan 0.000 0.467 45 T N 2.317 116.907 114.554 0.060 0.000 2.737 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 45 T C 1.593 176.282 174.700 -0.017 0.000 1.040 45 T CA 1.211 63.323 62.100 0.021 0.000 1.142 45 T CB -0.427 68.467 68.868 0.043 0.000 0.861 45 T HN 0.417 nan 8.240 nan 0.000 0.456 46 D N 0.562 120.947 120.400 -0.025 0.000 2.309 46 D HA -0.033 4.607 4.640 -0.000 0.000 0.212 46 D C 1.860 178.063 176.300 -0.161 0.000 0.968 46 D CA 0.596 54.541 54.000 -0.092 0.000 0.882 46 D CB 0.028 40.759 40.800 -0.114 0.000 0.918 46 D HN 0.272 nan 8.370 nan 0.000 0.503 47 V N 1.010 120.848 119.914 -0.126 0.000 3.354 47 V HA 0.079 4.199 4.120 -0.000 0.000 0.258 47 V C 1.154 177.177 176.094 -0.118 0.000 1.159 47 V CA 0.125 62.333 62.300 -0.154 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 0.410 123.171 122.820 -0.099 0.000 2.561 48 A HA 0.372 4.692 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 19.122 19.000 -0.089 0.000 0.986 48 A HN 0.577 nan 8.150 nan 0.000 0.505 49 A N 1.880 124.629 122.820 -0.119 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 -0.137 0.000 1.158 49 A CA 1.811 53.777 52.037 -0.118 0.000 0.665 49 A CB -0.934 17.929 19.000 -0.229 0.000 0.795 49 A HN 2.764 nan 8.150 nan 0.000 0.460 50 G N -2.599 106.116 108.800 -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 -0.136 0.000 0.979 50 G CA 0.354 45.379 45.100 -0.126 0.000 0.641 50 G HN 0.916 nan 8.290 nan 0.000 0.530 51 L N 0.028 121.135 121.223 -0.194 0.000 2.395 51 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 51 L C 0.196 176.990 176.870 -0.127 0.000 1.133 51 L CA -1.280 53.437 54.840 -0.206 0.000 0.812 51 L CB 0.678 42.507 42.059 -0.385 0.000 1.125 51 L HN 0.223 nan 8.230 nan 0.000 0.452 52 W N 6.445 127.614 121.300 -0.218 0.000 2.342 52 W HA 0.524 5.184 4.660 -0.000 0.000 0.310 52 W C -0.674 175.689 176.519 -0.260 0.000 1.128 52 W CA -0.166 57.093 57.345 -0.143 0.000 1.322 52 W CB 0.241 29.695 29.460 -0.010 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.458 126.872 119.800 -0.644 0.000 2.507 53 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 53 Q C -2.728 172.783 176.000 -0.815 0.000 0.911 53 Q CA -1.383 53.939 55.803 -0.801 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 -1.052 176.164 177.300 -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 31.579 31.700 -0.848 0.000 1.226 55 Y N -0.917 119.419 120.300 0.060 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 0.486 0.000 1.292 55 Y CA -0.150 58.096 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 -3.053 111.860 114.554 0.598 0.000 2.904 56 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 56 T C 0.628 175.553 174.700 0.376 0.000 1.059 56 T CA 0.589 63.009 62.100 0.534 0.000 1.137 56 T CB -0.628 68.497 68.868 0.428 0.000 0.879 56 T HN 0.489 nan 8.240 nan 0.000 0.467 57 S N 0.915 116.810 115.700 0.326 0.000 2.584 57 S HA 0.359 4.829 4.470 -0.000 0.000 0.273 57 S C -0.271 174.476 174.600 0.245 0.000 1.311 57 S CA -0.959 57.373 58.200 0.220 0.000 1.034 57 S CB 1.306 64.584 63.200 0.129 0.000 0.939 57 S HN 0.530 nan 8.310 nan 0.000 0.513 58 E N 2.572 122.828 120.200 0.094 0.000 2.376 58 E HA 0.244 4.594 4.350 -0.000 0.000 0.266 58 E C -1.914 174.613 176.600 -0.122 0.000 1.009 58 E CA -1.615 54.717 56.400 -0.113 0.000 0.902 58 E CB 0.313 29.941 29.700 -0.120 0.000 0.972 58 E HN 0.522 nan 8.360 nan 0.000 0.439 59 P HA 0.084 nan 4.420 nan 0.000 0.274 59 P C -0.193 177.030 177.300 -0.127 0.000 1.246 59 P CA -0.304 62.693 63.100 -0.171 0.000 0.795 59 P CB 1.356 32.883 31.700 -0.289 0.000 1.006 60 S N -0.425 115.240 115.700 -0.059 0.000 2.335 60 S HA -0.058 4.412 4.470 -0.000 0.000 0.217 60 S C 1.029 175.577 174.600 -0.087 0.000 1.032 60 S CA 0.735 58.905 58.200 -0.051 0.000 0.985 60 S CB -0.649 62.549 63.200 -0.003 0.000 0.896 60 S HN 0.590 nan 8.310 nan 0.000 0.445 61 N N 2.113 120.756 118.700 -0.094 0.000 2.442 61 N HA 0.182 4.922 4.740 -0.000 0.000 0.265 61 N C -2.358 173.012 175.510 -0.233 0.000 1.138 61 N CA -1.740 51.222 53.050 -0.146 0.000 0.956 61 N CB 1.378 39.795 38.487 -0.117 0.000 1.067 61 N HN -0.045 nan 8.380 nan 0.000 0.474 62 P HA -0.009 nan 4.420 nan 0.000 0.225 62 P C 0.745 177.842 177.300 -0.339 0.000 1.156 62 P CA 0.984 63.931 63.100 -0.254 0.000 0.787 62 P CB 0.380 31.967 31.700 -0.189 0.000 0.802 63 Q N -0.318 119.200 119.800 -0.471 0.000 2.291 63 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 63 Q C 1.802 177.157 176.000 -1.075 0.000 0.976 63 Q CA 0.994 56.319 55.803 -0.797 0.000 0.875 63 Q CB -0.372 27.745 28.738 -1.035 0.000 0.927 63 Q HN 0.466 nan 8.270 nan 0.000 0.450 64 E N 0.687 120.468 120.200 -0.698 0.000 2.110 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 64 E C 1.994 178.532 176.600 -0.105 0.000 0.988 64 E CA 0.965 57.186 56.400 -0.297 0.000 0.804 64 E CB -0.133 29.506 29.700 -0.101 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.655 124.389 122.820 -0.143 0.000 1.902 65 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 65 A C 1.962 179.612 177.584 0.111 0.000 1.181 65 A CA 1.632 53.724 52.037 0.091 0.000 0.623 65 A CB -0.731 18.271 19.000 0.005 0.000 0.818 65 A HN 0.260 nan 8.150 nan 0.000 0.443 66 N N -1.423 117.241 118.700 -0.061 0.000 2.142 66 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 66 N C 1.673 177.312 175.510 0.216 0.000 1.023 66 N CA 1.465 54.531 53.050 0.027 0.000 0.852 66 N CB -0.200 38.242 38.487 -0.074 0.000 0.998 66 N HN 0.648 nan 8.380 nan 0.000 0.424 67 W N 1.842 123.222 121.300 0.134 0.000 2.342 67 W HA -0.061 4.599 4.660 -0.000 0.000 0.297 67 W C 2.029 178.677 176.519 0.214 0.000 1.213 67 W CA 0.403 57.835 57.345 0.146 0.000 1.251 67 W CB -1.320 28.217 29.460 0.128 0.000 1.136 67 W HN 0.191 nan 8.180 nan 0.000 0.526 68 N N 0.041 119.014 118.700 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 1.563 54.893 53.050 0.466 0.000 0.848 68 N CB -0.926 37.739 38.487 0.297 0.000 1.007 68 N HN 0.329 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 1.766 177.976 176.000 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 0.236 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.816 119.197 119.800 0.356 0.000 2.170 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 70 Q C 1.989 178.242 176.000 0.421 0.000 0.976 70 Q CA 1.704 57.721 55.803 0.357 0.000 0.858 70 Q CB 0.018 28.967 28.738 0.351 0.000 0.907 70 Q HN 0.374 nan 8.270 nan 0.000 0.433 71 T N 0.728 115.555 114.554 0.455 0.000 2.737 71 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 71 T C 1.345 176.256 174.700 0.353 0.000 1.038 71 T CA 0.954 63.319 62.100 0.443 0.000 1.144 71 T CB -0.348 68.798 68.868 0.463 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.790 122.812 119.950 0.119 0.000 2.134 72 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 72 F C 2.098 177.782 175.800 -0.192 0.000 1.097 72 F CA 1.110 58.894 58.000 -0.360 0.000 1.264 72 F CB -0.256 38.278 39.000 -0.777 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 1.736 177.240 175.510 -0.010 0.000 1.018 73 N CA 1.438 54.531 53.050 0.072 0.000 0.858 73 N CB -1.003 37.570 38.487 0.144 0.000 0.989 73 N HN 0.484 nan 8.380 nan 0.000 0.426 74 Y N 1.792 122.053 120.300 -0.064 0.000 2.181 74 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 74 Y C 2.081 177.879 175.900 -0.171 0.000 1.146 74 Y CA 1.285 59.291 58.100 -0.156 0.000 1.164 74 Y CB -0.420 37.857 38.460 -0.305 0.000 0.982 74 Y HN -0.057 nan 8.280 nan 0.000 0.515 75 L N -0.429 120.601 121.223 -0.321 0.000 2.005 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 75 L C 2.569 179.174 176.870 -0.441 0.000 1.072 75 L CA 1.311 55.882 54.840 -0.449 0.000 0.744 75 L CB -0.806 40.998 42.059 -0.425 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.120 121.021 121.223 -0.537 0.000 2.129 76 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 76 L C 2.872 179.550 176.870 -0.319 0.000 1.087 76 L CA 1.601 56.175 54.840 -0.442 0.000 0.757 76 L CB -0.503 41.330 42.059 -0.377 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.434 77 S N -1.655 113.839 115.700 -0.343 0.000 2.440 77 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 77 S C 1.506 175.809 174.600 -0.496 0.000 1.010 77 S CA 1.292 59.260 58.200 -0.386 0.000 0.972 77 S CB -0.582 62.362 63.200 -0.426 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 0.377 4.933 4.556 -0.000 0.000 0.269 78 H C 0.178 175.343 175.328 -0.271 0.000 0.970 78 H CA -0.030 55.814 56.048 -0.340 0.000 1.219 78 H CB 0.054 29.548 29.762 -0.447 0.000 1.421 78 H HN 0.322 nan 8.280 nan 0.000 0.555 79 I N 1.442 121.910 120.570 -0.170 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 -0.154 0.000 1.397 79 I CB 0.045 37.942 38.000 -0.171 0.000 1.399 79 I HN 0.623 nan 8.210 nan 0.000 0.537 80 G N 4.727 113.468 108.800 -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 0.275 175.135 174.900 -0.066 0.000 1.008 80 G CA 0.098 45.150 45.100 -0.079 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 -0.957 173.617 174.600 -0.043 0.000 1.276 81 S CA -0.395 57.778 58.200 -0.044 0.000 0.998 81 S CB 2.216 65.403 63.200 -0.022 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 0.443 177.727 177.300 -0.027 0.000 1.160 82 P CA 0.676 63.763 63.100 -0.023 0.000 0.777 82 P CB -0.080 31.617 31.700 -0.006 0.000 0.814 83 N N -0.388 118.295 118.700 -0.029 0.000 2.373 83 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 83 N C 1.633 177.052 175.510 -0.153 0.000 1.082 83 N CA 0.585 53.606 53.050 -0.047 0.000 0.885 83 N CB -0.292 38.212 38.487 0.028 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 2.318 179.762 177.584 -0.232 0.000 1.191 84 A CA 2.219 54.117 52.037 -0.233 0.000 0.638 84 A CB -0.743 18.151 19.000 -0.176 0.000 0.823 84 A HN 0.313 nan 8.150 nan 0.000 0.451 85 A N -0.594 122.134 122.820 -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 1.393 53.352 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 -0.161 118.468 118.700 -0.117 0.000 2.396 86 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 86 N C 1.390 176.817 175.510 -0.137 0.000 1.028 86 N CA 1.138 54.150 53.050 -0.063 0.000 0.893 86 N CB -0.302 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 -1.028 118.336 119.600 -0.393 0.000 2.561 87 M HA 0.175 4.655 4.480 -0.000 0.000 0.238 87 M C 0.880 177.003 176.300 -0.295 0.000 1.131 87 M CA 0.359 55.271 55.300 -0.646 0.000 1.046 87 M CB 0.460 32.417 32.600 -1.071 0.000 1.532 87 M HN 0.176 nan 8.290 nan 0.000 0.497 88 G N 1.372 110.039 108.800 -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 -0.108 174.656 174.900 -0.226 0.000 0.986 88 G CA -0.471 44.527 45.100 -0.170 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.303 122.359 121.223 -0.280 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 -0.193 0.000 1.056 89 L CA 0.132 54.812 54.840 -0.267 0.000 0.804 89 L CB 1.998 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 -1.327 60.702 62.100 -0.118 0.000 1.126 90 T CB 1.605 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 -0.886 176.418 177.300 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 -0.126 119.824 119.914 0.060 0.000 3.048 92 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 92 V C -0.447 175.718 176.094 0.118 0.000 1.214 92 V CA -0.676 61.684 62.300 0.101 0.000 0.984 92 V CB 2.046 33.995 31.823 0.209 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.636 116.306 115.700 -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 1.938 65.006 63.200 -0.220 0.000 1.077 93 S HN 1.582 nan 8.310 nan 0.000 0.517 94 G N 0.406 108.101 108.800 -1.842 0.000 2.441 94 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 94 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 94 G C -2.448 171.357 174.900 -1.825 0.000 1.393 94 G CA -0.716 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 0.178 120.034 120.300 -0.740 0.000 2.420 95 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 95 Y C 0.437 176.301 175.900 -0.060 0.000 1.094 95 Y CA -1.049 56.895 58.100 -0.260 0.000 1.126 95 Y CB 1.988 40.260 38.460 -0.314 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.512 122.312 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 96 N C -1.463 173.865 175.510 -0.303 0.000 0.979 96 N CA -0.312 52.767 53.050 0.047 0.000 0.930 96 N CB 1.339 40.003 38.487 0.295 0.000 1.172 96 N HN 0.541 nan 8.380 nan 0.000 0.499 97 L N 2.612 123.527 121.223 -0.513 0.000 2.334 97 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 97 L C -0.675 175.858 176.870 -0.562 0.000 1.036 97 L CA -0.641 53.878 54.840 -0.534 0.000 0.807 97 L CB 0.810 42.328 42.059 -0.902 0.000 1.231 97 L HN 0.295 nan 8.230 nan 0.000 0.438 98 F N -0.218 119.794 119.950 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 0.087 0.000 1.345 98 F HN 0.240 nan 8.300 nan 0.000 0.468 99 R N 0.147 120.902 120.500 0.426 0.000 2.313 99 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 99 R C -0.516 175.873 176.300 0.148 0.000 0.958 99 R CA 0.464 56.683 56.100 0.199 0.000 1.047 99 R CB 0.101 30.443 30.300 0.070 0.000 0.955 99 R HN 0.780 nan 8.270 nan 0.000 0.481 100 E N -1.685 118.615 120.200 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 51.457 52.037 -1.002 0.000 0.764 101 A CB 0.406 18.987 19.000 -0.698 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.233 122.606 119.914 -0.901 0.000 3.048 102 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 102 V C -2.400 173.602 176.094 -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 33.758 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 0.457 32.133 31.700 -0.041 0.000 0.923 104 D N 2.559 122.925 120.400 -0.058 0.000 2.443 104 D HA 0.128 4.768 4.640 -0.000 0.000 0.239 104 D C -1.897 174.074 176.300 -0.548 0.000 1.136 104 D CA -0.591 53.175 54.000 -0.391 0.000 0.879 104 D CB -0.708 39.835 40.800 -0.429 0.000 1.195 104 D HN 0.278 nan 8.370 nan 0.000 0.443 105 P HA 0.009 nan 4.420 nan 0.000 0.272 105 P C 0.472 177.229 177.300 -0.905 0.000 1.223 105 P CA -0.288 62.177 63.100 -1.059 0.000 0.784 105 P CB 0.155 30.519 31.700 -2.227 0.000 0.923 106 Y N 0.437 120.403 120.300 -0.557 0.000 2.483 106 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 106 Y C 1.408 177.155 175.900 -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 2.988 123.866 121.300 -0.704 0.000 3.290 107 W HA 0.225 4.885 4.660 -0.000 0.000 0.287 107 W C 1.244 177.492 176.519 -0.451 0.000 1.288 107 W CA 0.162 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 1.233 121.154 120.400 -0.799 0.000 2.144 108 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 108 K C 0.960 177.325 176.600 -0.393 0.000 1.047 108 K CA 2.294 57.980 56.287 -1.001 0.000 0.927 108 K CB -0.606 31.006 32.500 -1.480 0.000 0.716 108 K HN -0.071 nan 8.250 nan 0.000 0.454 109 D N 0.096 120.336 120.400 -0.266 0.000 2.349 109 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 109 D C 1.704 177.928 176.300 -0.127 0.000 1.016 109 D CA 0.702 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 0.406 nan 8.370 nan 0.000 0.524 110 M N 0.387 119.899 119.600 -0.146 0.000 2.325 110 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 110 M C 1.320 177.190 176.300 -0.717 0.000 1.094 110 M CA 0.418 55.526 55.300 -0.319 0.000 1.161 110 M CB 0.069 32.546 32.600 -0.205 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.212 119.832 119.914 -0.491 0.000 3.385 111 V HA 0.307 4.427 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 -1.015 60.997 62.300 -0.481 0.000 1.085 111 V CB 0.384 32.198 31.823 -0.014 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.643 122.878 121.223 0.020 0.000 2.307 112 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 112 L C 1.327 178.280 176.870 0.139 0.000 1.051 112 L CA 0.055 54.950 54.840 0.092 0.000 0.804 112 L CB 1.018 43.154 42.059 0.128 0.000 1.197 112 L HN 1.184 nan 8.230 nan 0.000 0.431 113 G N 2.355 111.236 108.800 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 1.478 121.470 119.950 0.071 0.000 2.602 114 F HA 0.495 5.022 4.527 -0.000 0.000 0.367 114 F C 1.009 176.843 175.800 0.055 0.000 1.126 114 F CA 0.735 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 3.625 123.705 120.500 -0.701 0.000 2.753 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 115 R C -1.992 174.069 176.300 -0.397 0.000 1.034 115 R CA -1.306 54.589 56.100 -0.343 0.000 0.869 115 R CB 0.883 31.132 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.798 122.107 120.400 -0.151 0.000 2.218 116 K HA 0.331 4.650 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 -0.620 55.631 56.287 -0.061 0.000 0.946 116 K CB 0.909 33.397 32.500 -0.020 0.000 1.000 116 K HN 0.316 nan 8.250 nan 0.000 0.468 117 L N 2.056 123.276 121.223 -0.004 0.000 2.467 117 L HA 0.058 4.398 4.340 -0.000 0.000 0.270 117 L C 1.125 178.014 176.870 0.030 0.000 1.205 117 L CA -0.052 54.825 54.840 0.061 0.000 0.828 117 L CB 0.241 42.383 42.059 0.138 0.000 1.101 117 L HN 0.804 nan 8.230 nan 0.000 0.479 118 T N -1.557 113.021 114.554 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 -1.850 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 1.439 178.758 177.300 0.031 0.000 1.150 119 P CA 0.893 64.021 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 -0.108 120.400 120.500 0.013 0.000 2.115 120 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 120 R C 2.135 178.426 176.300 -0.016 0.000 1.111 120 R CA 1.090 57.185 56.100 -0.008 0.000 0.976 120 R CB -0.632 29.659 30.300 -0.016 0.000 0.870 120 R HN 0.358 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 -0.135 4.215 4.350 -0.000 0.000 0.191 121 E C 1.991 178.634 176.600 0.071 0.000 0.987 121 E CA 0.966 57.395 56.400 0.049 0.000 0.799 121 E CB -0.103 29.682 29.700 0.142 0.000 0.752 121 E HN 0.264 nan 8.360 nan 0.000 0.449 122 L N 1.432 122.735 121.223 0.133 0.000 2.187 122 L HA -0.192 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 0.670 55.633 54.840 0.206 0.000 0.765 122 L CB -0.363 41.800 42.059 0.174 0.000 0.904 122 L HN 0.066 nan 8.230 nan 0.000 0.437 123 D N -0.179 120.224 120.400 0.004 0.000 2.350 123 D HA -0.136 4.503 4.640 -0.000 0.000 0.216 123 D C 2.078 178.286 176.300 -0.154 0.000 0.968 123 D CA 1.064 55.039 54.000 -0.043 0.000 0.894 123 D CB -0.016 40.758 40.800 -0.044 0.000 0.909 123 D HN 0.413 nan 8.370 nan 0.000 0.520 124 M N -0.812 118.580 119.600 -0.347 0.000 2.595 124 M HA 0.044 4.524 4.480 -0.000 0.000 0.248 124 M C -0.294 175.500 176.300 -0.843 0.000 1.119 124 M CA 0.575 55.472 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 -0.163 nan 8.290 nan 0.000 0.501 125 F N -1.104 118.829 119.950 -0.027 0.000 2.931 125 F HA 0.346 4.873 4.527 -0.000 0.000 0.375 125 F C -2.088 173.781 175.800 0.114 0.000 1.243 125 F CA -2.340 55.685 58.000 0.041 0.000 1.206 125 F CB 0.146 39.158 39.000 0.021 0.000 1.643 125 F HN -0.170 nan 8.300 nan 0.000 0.593 126 P HA -0.161 nan 4.420 nan 0.000 0.216 126 P C 0.966 178.310 177.300 0.074 0.000 1.150 126 P CA 1.515 64.680 63.100 0.107 0.000 0.843 126 P CB 0.373 32.101 31.700 0.047 0.000 0.787 127 D N -2.382 118.051 120.400 0.055 0.000 2.312 127 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 127 D C 0.496 176.505 176.300 -0.485 0.000 0.964 127 D CA 0.811 54.667 54.000 -0.240 0.000 0.877 127 D CB -0.296 40.276 40.800 -0.379 0.000 0.924 127 D HN 0.265 nan 8.370 nan 0.000 0.515 128 Y N -0.054 120.298 120.300 0.087 0.000 2.354 128 Y HA 0.376 4.926 4.550 -0.000 0.000 0.322 128 Y C 1.732 177.700 175.900 0.114 0.000 1.253 128 Y CA -0.487 57.666 58.100 0.089 0.000 1.272 128 Y CB 1.046 39.533 38.460 0.045 0.000 1.255 128 Y HN -0.358 nan 8.280 nan 0.000 0.500 129 R N 0.133 120.799 120.500 0.277 0.000 2.541 129 R HA 0.172 4.512 4.340 -0.000 0.000 0.332 129 R C -1.359 175.128 176.300 0.311 0.000 0.951 129 R CA -0.160 56.077 56.100 0.229 0.000 1.136 129 R CB 0.851 31.251 30.300 0.167 0.000 1.449 129 R HN 0.689 nan 8.270 nan 0.000 0.531 130 Y N -0.582 119.829 120.300 0.185 0.000 2.592 130 Y HA 0.545 5.095 4.550 -0.000 0.000 0.334 130 Y C -0.966 175.046 175.900 0.187 0.000 1.136 130 Y CA -0.552 57.636 58.100 0.147 0.000 1.042 130 Y CB 2.082 40.590 38.460 0.080 0.000 1.325 130 Y HN 0.042 nan 8.280 nan 0.000 0.457 131 G N 1.326 109.842 108.800 -0.473 0.000 2.430 131 G HA2 0.462 4.422 3.960 -0.000 0.000 0.300 131 G HA3 0.462 4.422 3.960 -0.000 0.000 0.300 131 G C -2.445 172.315 174.900 -0.234 0.000 1.330 131 G CA -0.815 44.139 45.100 -0.243 0.000 0.813 131 G HN 0.528 nan 8.290 nan 0.000 0.487 132 W N -1.379 119.943 121.300 0.037 0.000 3.040 132 W HA 0.827 5.487 4.660 -0.000 0.000 0.344 132 W C -1.378 175.127 176.519 -0.023 0.000 1.201 132 W CA -1.580 55.680 57.345 -0.142 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 2.097 121.999 119.950 -0.080 0.000 2.608 133 F HA 0.538 5.065 4.527 -0.000 0.000 0.309 133 F C -1.049 174.656 175.800 -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 0.574 118.927 118.700 -0.579 0.000 3.322 134 N HA 0.484 5.224 4.740 -0.000 0.000 0.233 134 N C -1.853 173.520 175.510 -0.230 0.000 1.399 134 N CA -0.893 52.108 53.050 -0.082 0.000 0.894 134 N CB 1.840 40.483 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 -0.370 174.438 174.700 0.181 0.000 1.021 135 T CA -0.158 61.966 62.100 0.041 0.000 1.042 135 T CB 1.582 70.488 68.868 0.062 0.000 1.037 135 T HN 0.717 nan 8.240 nan 0.000 0.481 136 S N 1.568 117.405 115.700 0.227 0.000 3.341 136 S HA 0.802 5.272 4.470 -0.000 0.000 0.326 136 S C -1.829 172.849 174.600 0.129 0.000 1.178 136 S CA -0.876 57.484 58.200 0.266 0.000 1.002 136 S CB 0.475 63.828 63.200 0.255 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.306 122.573 121.223 0.073 0.000 2.393 137 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 137 L C -1.106 175.743 176.870 -0.035 0.000 1.002 137 L CA -0.696 54.106 54.840 -0.063 0.000 0.818 137 L CB 1.945 43.854 42.059 -0.251 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.425 122.948 120.570 -0.079 0.000 2.437 138 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 138 I C -1.083 174.949 176.117 -0.141 0.000 0.984 138 I CA -0.628 60.618 61.300 -0.090 0.000 1.214 138 I CB 2.067 40.021 38.000 -0.077 0.000 1.365 138 I HN 0.290 nan 8.210 nan 0.000 0.469 139 L N 6.526 127.662 121.223 -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 -0.156 54.549 54.840 -0.225 0.000 0.885 139 L CB 1.171 43.070 42.059 -0.268 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.728 122.851 120.200 -0.128 0.000 2.299 140 E HA 0.189 4.539 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 0.511 56.863 56.400 -0.080 0.000 0.895 140 E CB 1.173 30.831 29.700 -0.071 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 -0.027 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 45.480 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 -0.023 0.000 2.073 142 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 142 R C 2.465 178.772 176.300 0.012 0.000 1.134 142 R CA 1.785 57.869 56.100 -0.028 0.000 0.952 142 R CB -0.648 29.605 30.300 -0.079 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.912 119.500 120.400 0.021 0.000 2.057 143 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 143 K C 2.110 178.797 176.600 0.146 0.000 1.049 143 K CA 1.388 57.705 56.287 0.050 0.000 0.931 143 K CB -0.313 32.192 32.500 0.008 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.526 121.814 120.300 -0.020 0.000 2.224 144 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 144 Y C 1.649 177.621 175.900 0.121 0.000 1.146 144 Y CA 1.222 59.336 58.100 0.024 0.000 1.182 144 Y CB -0.219 38.204 38.460 -0.062 0.000 0.983 144 Y HN 0.007 nan 8.280 nan 0.000 0.524 145 L N -0.338 120.917 121.223 0.054 0.000 2.046 145 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 145 L C 2.421 179.278 176.870 -0.022 0.000 1.077 145 L CA 1.637 56.458 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 -1.254 118.557 119.800 0.018 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 1.795 57.589 55.803 -0.015 0.000 0.847 146 Q CB -0.311 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 1.705 122.945 121.300 -0.099 0.000 2.355 147 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 147 W C 1.657 178.100 176.519 -0.126 0.000 1.206 147 W CA 1.170 58.462 57.345 -0.088 0.000 1.284 147 W CB -0.208 29.237 29.460 -0.025 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.076 121.130 121.223 -0.029 0.000 2.079 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 148 L C 2.412 179.145 176.870 -0.230 0.000 1.081 148 L CA 1.828 56.530 54.840 -0.230 0.000 0.752 148 L CB -1.334 40.626 42.059 -0.164 0.000 0.896 148 L HN -0.040 nan 8.230 nan 0.000 0.433 149 T N -0.659 113.785 114.554 -0.184 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.724 176.248 174.700 -0.295 0.000 1.039 149 T CA 1.494 63.445 62.100 -0.249 0.000 1.142 149 T CB -0.158 68.484 68.868 -0.377 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.479 120.490 120.200 -0.314 0.000 2.072 150 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 150 E C 2.599 178.997 176.600 -0.336 0.000 0.985 150 E CA 0.714 56.931 56.400 -0.305 0.000 0.801 150 E CB -0.070 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 -0.496 0.000 2.083 151 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 151 R C 2.293 178.412 176.300 -0.301 0.000 1.137 151 R CA 1.068 56.881 56.100 -0.478 0.000 0.951 151 R CB -0.779 29.099 30.300 -0.703 0.000 0.851 151 R HN 0.194 nan 8.270 nan 0.000 0.434 152 L N -0.594 120.503 121.223 -0.210 0.000 2.017 152 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 152 L C 2.156 178.990 176.870 -0.060 0.000 1.073 152 L CA 1.721 56.495 54.840 -0.110 0.000 0.745 152 L CB -0.735 41.400 42.059 0.127 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 -0.008 0.000 2.720 153 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 153 T C 1.654 176.303 174.700 -0.085 0.000 1.037 153 T CA 1.797 63.887 62.100 -0.016 0.000 1.144 153 T CB -0.243 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 1.052 121.172 120.200 -0.135 0.000 2.274 154 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 154 E C 1.897 178.421 176.600 -0.127 0.000 0.996 154 E CA 0.638 56.965 56.400 -0.123 0.000 0.840 154 E CB -0.170 29.451 29.700 -0.132 0.000 0.772 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 R N 0.224 120.605 120.500 -0.197 0.000 2.313 155 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 155 R C 0.952 177.155 176.300 -0.162 0.000 0.958 155 R CA 0.540 56.482 56.100 -0.263 0.000 1.047 155 R CB 0.353 30.272 30.300 -0.635 0.000 0.955 155 R HN 0.451 nan 8.270 nan 0.000 0.481 156 G N 0.759 109.501 108.800 -0.097 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 0.297 175.180 174.900 -0.029 0.000 0.979 156 G CA 0.006 45.089 45.100 -0.028 0.000 0.641 156 G HN 0.150 nan 8.290 nan 0.000 0.530 157 V N 1.250 121.110 119.914 -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 -0.244 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.958 124.254 120.400 -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 -0.360 55.817 56.287 -0.182 0.000 0.868 158 K CB 1.508 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 1.866 121.544 119.950 -0.453 0.000 2.458 159 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 159 F C -0.314 175.131 175.800 -0.593 0.000 1.082 159 F CA -0.637 57.162 58.000 -0.335 0.000 0.995 159 F CB 0.895 39.658 39.000 -0.394 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.442 122.688 119.950 0.493 0.000 2.588 160 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 160 F C -0.956 175.120 175.800 0.460 0.000 1.134 160 F CA -0.907 57.318 58.000 0.376 0.000 0.961 160 F CB 1.577 40.739 39.000 0.268 0.000 1.239 160 F HN 0.142 nan 8.300 nan 0.000 0.448 161 L N 4.646 126.187 121.223 0.531 0.000 2.283 161 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 161 L C -0.580 176.360 176.870 0.116 0.000 1.073 161 L CA 0.171 55.228 54.840 0.361 0.000 0.822 161 L CB -0.051 42.199 42.059 0.319 0.000 1.186 161 L HN 0.672 nan 8.230 nan 0.000 0.436 162 R N 3.529 124.027 120.500 -0.004 0.000 2.561 162 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 162 R C -1.286 174.930 176.300 -0.140 0.000 1.091 162 R CA -0.832 55.191 56.100 -0.127 0.000 0.927 162 R CB 1.598 31.708 30.300 -0.317 0.000 1.240 162 R HN 0.491 nan 8.270 nan 0.000 0.449 163 K N 2.856 123.166 120.400 -0.150 0.000 2.262 163 K HA 0.295 4.615 4.320 -0.000 0.000 0.282 163 K C -0.717 175.801 176.600 -0.136 0.000 1.066 163 K CA -0.393 55.804 56.287 -0.149 0.000 0.901 163 K CB 1.089 33.495 32.500 -0.156 0.000 1.089 163 K HN 0.257 nan 8.250 nan 0.000 0.476 164 V N 4.940 124.790 119.914 -0.106 0.000 2.488 164 V HA 0.027 4.147 4.120 -0.000 0.000 0.277 164 V C 1.057 177.073 176.094 -0.129 0.000 1.046 164 V CA -0.088 62.155 62.300 -0.095 0.000 0.986 164 V CB 1.334 33.142 31.823 -0.026 0.000 0.989 164 V HN 0.895 nan 8.190 nan 0.000 0.475 165 E N 2.311 122.432 120.200 -0.132 0.000 2.250 165 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 165 E C 0.592 177.090 176.600 -0.171 0.000 0.986 165 E CA 0.679 56.997 56.400 -0.137 0.000 0.849 165 E CB 0.719 30.352 29.700 -0.112 0.000 0.797 165 E HN 0.845 nan 8.360 nan 0.000 0.482 166 S N -1.696 113.887 115.700 -0.197 0.000 2.595 166 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 166 S C 0.106 174.567 174.600 -0.231 0.000 1.145 166 S CA -0.735 57.312 58.200 -0.255 0.000 0.825 166 S CB -0.137 62.980 63.200 -0.138 0.000 1.107 166 S HN -0.098 nan 8.310 nan 0.000 0.461 167 F N 1.131 121.073 119.950 -0.013 0.000 2.293 167 F HA 0.145 4.672 4.527 -0.000 0.000 0.300 167 F C 2.584 178.215 175.800 -0.281 0.000 1.086 167 F CA 1.311 59.288 58.000 -0.038 0.000 1.375 167 F CB -0.454 38.611 39.000 0.108 0.000 1.045 167 F HN 0.906 nan 8.300 nan 0.000 0.516 168 E N 0.826 120.824 120.200 -0.336 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 1.670 57.511 56.400 -0.931 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 -0.140 119.918 120.200 -0.237 0.000 2.097 169 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 169 E C 2.040 178.582 176.600 -0.098 0.000 1.000 169 E CA 1.718 58.032 56.400 -0.144 0.000 0.804 169 E CB 0.089 29.722 29.700 -0.112 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.888 120.770 119.914 -0.054 0.000 2.453 170 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 170 V C 2.430 178.519 176.094 -0.008 0.000 1.048 170 V CA 1.461 63.777 62.300 0.027 0.000 1.049 170 V CB -0.531 31.363 31.823 0.118 0.000 0.672 170 V HN 0.424 nan 8.190 nan 0.000 0.457 171 A N 0.351 123.125 122.820 -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 1.557 53.562 52.037 -0.054 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 0.900 56.961 56.100 -0.064 0.000 0.981 172 R CB -0.485 29.764 30.300 -0.085 0.000 0.870 172 R HN 0.501 nan 8.270 nan 0.000 0.451 173 G N -0.402 108.381 108.800 -0.029 0.000 3.061 173 G HA2 0.144 4.104 3.960 -0.000 0.000 0.208 173 G HA3 0.144 4.104 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 -1.370 107.429 108.800 -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 0.515 175.420 174.900 0.007 0.000 0.981 174 G CA 0.191 45.294 45.100 0.005 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.117 122.941 122.820 0.007 0.000 2.454 175 A HA 0.554 4.874 4.320 -0.000 0.000 0.260 175 A C 1.206 178.801 177.584 0.018 0.000 1.106 175 A CA 0.693 52.733 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 0.018 0.000 2.162 176 D HA 0.070 4.710 4.640 -0.000 0.000 0.203 176 D C 0.321 176.635 176.300 0.023 0.000 0.967 176 D CA 1.411 55.422 54.000 0.018 0.000 0.840 176 D CB 0.110 40.917 40.800 0.013 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.649 120.585 119.914 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 35.078 31.823 0.141 0.000 1.029 177 V HN -0.125 nan 8.190 nan 0.000 0.427 178 I N 3.994 124.559 120.570 -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 40.275 38.000 0.007 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.872 125.431 120.570 -0.017 0.000 2.330 179 I HA 0.247 4.417 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 6.131 124.900 118.700 0.114 0.000 2.406 180 N HA 0.240 4.980 4.740 -0.000 0.000 0.251 180 N C -0.795 174.902 175.510 0.311 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 2.596 122.048 119.300 0.254 0.000 2.955 181 C HA 0.187 4.647 4.460 -0.000 0.000 0.229 181 C C 1.587 176.726 174.990 0.247 0.000 1.842 181 C CA -0.518 58.657 59.018 0.261 0.000 1.539 181 C CB -1.313 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 -1.800 112.896 114.554 0.237 0.000 3.160 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 182 T C 1.380 176.261 174.700 0.303 0.000 1.147 182 T CA 0.919 63.163 62.100 0.240 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 1.845 110.790 108.800 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 0.955 175.838 174.900 -0.029 0.000 1.277 183 G CA 1.372 46.568 45.100 0.159 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.134 116.602 119.914 -0.297 0.000 2.660 184 V HA -0.116 4.004 4.120 -0.000 0.000 0.257 184 V C 2.097 178.019 176.094 -0.287 0.000 1.088 184 V CA 2.654 64.709 62.300 -0.408 0.000 1.106 184 V CB -0.761 30.619 31.823 -0.738 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.208 121.574 121.300 0.109 0.000 3.256 185 W HA 0.498 5.158 4.660 -0.000 0.000 0.269 185 W C 2.361 178.843 176.519 -0.062 0.000 1.310 185 W CA 0.122 57.502 57.345 0.058 0.000 1.673 185 W CB -0.504 28.983 29.460 0.046 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.077 123.884 122.820 -0.021 0.000 2.024 186 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 186 A C 2.386 179.878 177.584 -0.155 0.000 1.164 186 A CA 2.018 53.911 52.037 -0.240 0.000 0.643 186 A CB -1.158 17.260 19.000 -0.970 0.000 0.806 186 A HN 0.270 nan 8.150 nan 0.000 0.451 187 G N -0.563 108.188 108.800 -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 1.189 46.281 45.100 -0.013 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.797 120.705 119.914 -0.011 0.000 2.343 188 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 188 V C 2.760 178.799 176.094 -0.091 0.000 1.051 188 V CA 1.369 63.645 62.300 -0.041 0.000 1.036 188 V CB -0.261 31.547 31.823 -0.026 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.796 120.342 121.223 -0.141 0.000 2.478 189 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 189 L C 0.956 177.736 176.870 -0.151 0.000 1.140 189 L CA 0.617 55.257 54.840 -0.333 0.000 0.842 189 L CB -0.009 41.635 42.059 -0.691 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.129 119.944 119.800 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 54.669 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 3.199 123.647 120.400 0.081 0.000 2.452 192 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 192 D C -2.280 174.076 176.300 0.093 0.000 1.366 192 D CA -1.748 52.313 54.000 0.102 0.000 0.986 192 D CB 1.120 42.022 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 0.286 63.428 63.100 0.069 0.000 0.777 193 P CB 0.515 32.248 31.700 0.055 0.000 0.814 194 L N -1.722 119.548 121.223 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 -0.041 54.845 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 0.788 122.078 121.223 0.111 0.000 2.331 195 L HA 0.243 4.583 4.340 -0.000 0.000 0.278 195 L C -0.404 176.512 176.870 0.077 0.000 1.106 195 L CA 0.640 55.548 54.840 0.113 0.000 0.824 195 L CB 0.741 42.891 42.059 0.153 0.000 1.142 195 L HN 0.101 nan 8.230 nan 0.000 0.443 196 Q N 5.985 125.801 119.800 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 -1.855 53.921 55.803 -0.045 0.000 0.813 196 Q CB 2.785 31.522 28.738 -0.002 0.000 1.428 196 Q HN 0.431 nan 8.270 nan 0.000 0.402 197 P HA 0.092 nan 4.420 nan 0.000 0.281 197 P C -0.566 176.534 177.300 -0.333 0.000 1.252 197 P CA -0.059 62.624 63.100 -0.696 0.000 0.778 197 P CB 0.787 31.470 31.700 -1.697 0.000 0.895 198 G N 3.837 112.508 108.800 -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 0.147 174.899 174.900 -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 1.521 121.987 120.500 -0.058 0.000 2.643 199 R HA 0.467 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 0.335 56.420 56.100 -0.026 0.000 1.107 199 R CB 0.641 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 2.798 111.493 108.800 -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 -0.603 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 0.067 119.846 119.800 -0.035 0.000 2.204 201 Q HA 0.784 5.124 4.340 -0.000 0.000 0.254 201 Q C -0.051 175.955 176.000 0.011 0.000 0.981 201 Q CA -0.825 54.974 55.803 -0.006 0.000 0.897 201 Q CB 2.749 31.497 28.738 0.017 0.000 1.273 201 Q HN 0.731 nan 8.270 nan 0.000 0.464 202 I N -2.499 118.109 120.570 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 0.130 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 2.005 122.650 120.570 0.126 0.000 2.533 203 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 203 I C -0.612 175.608 176.117 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 40.312 38.000 0.147 0.000 1.240 203 I HN 0.521 nan 8.210 nan 0.000 0.423 204 K N 4.571 125.096 120.400 0.209 0.000 2.156 204 K HA 0.731 5.051 4.320 -0.000 0.000 0.271 204 K C -1.064 175.618 176.600 0.136 0.000 0.995 204 K CA -0.582 55.816 56.287 0.184 0.000 0.890 204 K CB 2.509 35.153 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.696 121.671 119.914 0.102 0.000 3.007 205 V HA 0.119 4.239 4.120 -0.000 0.000 0.311 205 V C -1.311 174.800 176.094 0.030 0.000 1.120 205 V CA -0.849 61.507 62.300 0.094 0.000 0.980 205 V CB 2.415 34.323 31.823 0.141 0.000 1.033 205 V HN 0.730 nan 8.190 nan 0.000 0.429 206 D N 2.964 123.382 120.400 0.031 0.000 2.359 206 D HA 0.687 5.327 4.640 -0.000 0.000 0.230 206 D C -0.258 175.986 176.300 -0.093 0.000 1.118 206 D CA 0.102 54.096 54.000 -0.010 0.000 0.844 206 D CB 1.302 42.124 40.800 0.037 0.000 1.059 206 D HN 0.836 nan 8.370 nan 0.000 0.493 207 A N 4.832 127.475 122.820 -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 0.943 19.336 19.000 -1.012 0.000 1.424 207 A HN 0.403 nan 8.150 nan 0.000 0.564 208 P HA -0.107 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 1.050 64.061 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 -0.639 120.683 121.300 0.038 0.000 2.825 209 W HA 0.147 4.807 4.660 -0.000 0.000 0.243 209 W C -0.019 176.525 176.519 0.041 0.000 1.293 209 W CA -0.240 57.126 57.345 0.035 0.000 1.403 209 W CB -1.396 28.081 29.460 0.029 0.000 1.134 209 W HN -0.246 nan 8.180 nan 0.000 0.666 210 L N 3.241 124.226 121.223 -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 -0.341 54.391 54.840 -0.181 0.000 0.822 210 L CB 0.822 42.706 42.059 -0.291 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.786 120.400 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 0.102 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 0.921 119.659 118.700 0.063 0.000 2.265 212 N HA 0.272 5.012 4.740 -0.000 0.000 0.300 212 N C -0.548 174.992 175.510 0.050 0.000 1.148 212 N CA -0.658 52.398 53.050 0.010 0.000 0.772 212 N CB 1.400 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 -0.117 119.847 119.950 0.022 0.000 2.380 213 F HA 0.730 5.257 4.527 -0.000 0.000 0.325 213 F C -0.149 175.696 175.800 0.074 0.000 1.136 213 F CA -0.669 57.340 58.000 0.016 0.000 1.171 213 F CB 0.516 39.492 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.606 124.365 120.570 0.314 0.000 2.586 214 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 214 I C -1.159 175.037 176.117 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 40.113 38.000 0.037 0.000 1.244 214 I HN 0.598 nan 8.210 nan 0.000 0.429 215 I N 4.701 125.309 120.570 0.063 0.000 2.478 215 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 215 I C -0.193 175.726 176.117 -0.330 0.000 1.042 215 I CA -0.329 60.940 61.300 -0.051 0.000 1.067 215 I CB 2.420 40.427 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.949 118.275 114.554 -0.380 0.000 2.922 216 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 216 T C -0.828 173.537 174.700 -0.558 0.000 1.005 216 T CA -0.335 61.471 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 0.506 5.062 4.556 -0.000 0.000 0.360 217 H C -1.024 174.318 175.328 0.023 0.000 1.105 217 H CA -0.753 55.199 56.048 -0.159 0.000 1.196 217 H CB 1.470 31.014 29.762 -0.364 0.000 1.636 217 H HN 0.387 nan 8.280 nan 0.000 0.531 218 D N 2.954 123.448 120.400 0.157 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 0.101 0.000 1.222 218 D CA -0.416 53.661 54.000 0.129 0.000 0.895 218 D CB 1.280 42.130 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 -0.085 4.255 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 0.997 55.880 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 0.076 120.292 120.200 0.027 0.000 2.028 220 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 220 E C 2.234 178.835 176.600 0.001 0.000 0.988 220 E CA 0.776 57.183 56.400 0.011 0.000 0.799 220 E CB -0.113 29.596 29.700 0.014 0.000 0.755 220 E HN 0.289 nan 8.360 nan 0.000 0.447 221 R N 0.570 121.077 120.500 0.010 0.000 2.285 221 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 221 R C 0.129 176.416 176.300 -0.022 0.000 1.068 221 R CA 0.688 56.791 56.100 0.005 0.000 1.004 221 R CB -0.129 30.185 30.300 0.023 0.000 0.873 221 R HN 0.222 nan 8.270 nan 0.000 0.467 222 G N 0.486 109.255 108.800 -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 -0.187 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 1.436 121.783 120.570 -0.371 0.000 2.752 223 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 223 I C 1.370 177.292 176.117 -0.324 0.000 1.188 223 I CA 0.504 61.513 61.300 -0.486 0.000 1.427 223 I CB 0.047 37.582 38.000 -0.775 0.000 1.365 223 I HN 1.019 nan 8.210 nan 0.000 0.585 224 Y N 3.401 123.779 120.300 0.131 0.000 4.881 224 Y HA -0.281 4.269 4.550 -0.000 0.000 0.241 224 Y C 0.730 176.755 175.900 0.209 0.000 0.985 224 Y CA 0.360 58.633 58.100 0.290 0.000 1.976 224 Y CB -2.555 36.219 38.460 0.523 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.412 119.229 118.700 0.196 0.000 2.575 225 N HA 0.323 5.063 4.740 -0.000 0.000 0.275 225 N C -0.188 175.367 175.510 0.074 0.000 1.202 225 N CA 0.637 53.762 53.050 0.126 0.000 0.945 225 N CB 1.056 39.594 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.265 116.009 115.700 0.073 0.000 2.547 226 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 226 S C -2.837 171.753 174.600 -0.016 0.000 1.150 226 S CA -1.059 57.159 58.200 0.030 0.000 0.850 226 S CB 1.360 64.578 63.200 0.030 0.000 1.118 226 S HN -0.109 nan 8.310 nan 0.000 0.461 227 P HA 0.260 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 0.347 63.383 63.100 -0.106 0.000 0.766 227 P CB -0.133 31.530 31.700 -0.060 0.000 0.820 228 Y N 0.366 120.635 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 228 Y C -1.554 174.324 175.900 -0.035 0.000 1.108 228 Y CA -1.823 56.242 58.100 -0.059 0.000 1.033 228 Y CB 0.817 39.242 38.460 -0.059 0.000 1.318 228 Y HN 0.178 nan 8.280 nan 0.000 0.459 229 I N 4.291 125.026 120.570 0.274 0.000 2.534 229 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 229 I C -1.194 175.032 176.117 0.181 0.000 1.077 229 I CA -0.798 60.610 61.300 0.179 0.000 1.051 229 I CB 2.213 40.265 38.000 0.087 0.000 1.234 229 I HN 0.635 nan 8.210 nan 0.000 0.425 230 I N 7.322 127.975 120.570 0.138 0.000 2.529 230 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 230 I C -2.602 173.541 176.117 0.044 0.000 1.088 230 I CA -1.794 59.559 61.300 0.090 0.000 1.062 230 I CB 2.493 40.484 38.000 -0.014 0.000 1.218 230 I HN 0.180 nan 8.210 nan 0.000 0.442 231 P HA 0.208 nan 4.420 nan 0.000 0.269 231 P C -0.001 177.295 177.300 -0.007 0.000 1.209 231 P CA 0.026 63.128 63.100 0.003 0.000 0.776 231 P CB 0.943 32.652 31.700 0.015 0.000 0.876 232 G N 0.656 109.440 108.800 -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 0.562 175.438 174.900 -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 -0.072 4.268 4.340 -0.000 0.000 0.208 233 L C 2.844 179.694 176.870 -0.034 0.000 1.071 233 L CA 1.433 56.247 54.840 -0.043 0.000 0.745 233 L CB -0.269 41.760 42.059 -0.050 0.000 0.892 233 L HN 0.498 nan 8.230 nan 0.000 0.431 234 Q N -1.343 118.438 119.800 -0.033 0.000 2.392 234 Q HA 0.317 4.657 4.340 -0.000 0.000 0.219 234 Q C 0.255 176.240 176.000 -0.025 0.000 0.895 234 Q CA 0.256 56.044 55.803 -0.024 0.000 0.929 234 Q CB 1.139 29.867 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 -0.029 0.000 2.564 235 A HA 0.656 4.976 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 20.471 19.000 -0.001 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.776 120.670 119.914 -0.035 0.000 2.472 236 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 236 V C 0.049 176.156 176.094 0.023 0.000 1.037 236 V CA -0.280 62.003 62.300 -0.027 0.000 0.908 236 V CB 1.622 33.397 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 -0.299 61.852 62.100 0.085 0.000 0.980 237 T CB 0.795 69.716 68.868 0.088 0.000 0.924 237 T HN 0.190 nan 8.240 nan 0.000 0.456 238 L N 3.267 124.543 121.223 0.089 0.000 2.325 238 L HA 0.831 5.171 4.340 -0.000 0.000 0.279 238 L C 0.750 177.560 176.870 -0.099 0.000 1.054 238 L CA 0.298 55.150 54.840 0.021 0.000 0.804 238 L CB 1.286 43.373 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.209 108.762 108.800 -0.412 0.000 2.682 239 G HA2 0.582 4.542 3.960 -0.000 0.000 0.303 239 G HA3 0.582 4.542 3.960 -0.000 0.000 0.303 239 G C -0.413 173.924 174.900 -0.937 0.000 1.341 239 G CA -0.041 44.592 45.100 -0.777 0.000 0.784 239 G HN 0.856 nan 8.290 nan 0.000 0.497 240 G N -0.987 107.352 108.800 -0.768 0.000 3.442 240 G HA2 0.503 4.462 3.960 -0.000 0.000 0.224 240 G HA3 0.503 4.462 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 1.070 45.954 45.100 -0.360 0.000 1.133 240 G HN 1.800 nan 8.290 nan 0.000 0.659 241 T N -2.010 112.560 114.554 0.027 0.000 2.912 241 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 241 T C -1.642 173.187 174.700 0.216 0.000 1.052 241 T CA -1.069 61.101 62.100 0.116 0.000 0.996 241 T CB 2.696 71.602 68.868 0.063 0.000 1.070 241 T HN 0.976 nan 8.240 nan 0.000 0.465 242 F N 2.052 122.056 119.950 0.091 0.000 2.831 242 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 242 F C -1.180 174.657 175.800 0.062 0.000 1.224 242 F CA -0.690 57.373 58.000 0.104 0.000 1.048 242 F CB 2.004 41.092 39.000 0.146 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.388 125.351 119.800 0.272 0.000 2.394 243 Q HA 0.502 4.842 4.340 -0.000 0.000 0.261 243 Q C -0.913 175.177 176.000 0.151 0.000 1.023 243 Q CA -0.893 55.031 55.803 0.201 0.000 0.720 243 Q CB 2.649 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 1.240 63.609 62.300 0.114 0.000 1.095 244 V CB 0.640 32.544 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 -0.052 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 0.369 175.231 174.900 -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 0.017 118.676 118.700 -0.069 0.000 2.422 246 N HA 0.346 5.086 4.740 -0.000 0.000 0.264 246 N C 0.475 175.937 175.510 -0.080 0.000 1.063 246 N CA -0.651 52.410 53.050 0.018 0.000 0.959 246 N CB 0.361 38.902 38.487 0.090 0.000 1.087 246 N HN 0.317 nan 8.380 nan 0.000 0.483 247 W N 1.739 123.040 121.300 0.002 0.000 3.220 247 W HA 0.276 4.936 4.660 -0.000 0.000 0.328 247 W C 0.876 177.492 176.519 0.162 0.000 1.205 247 W CA -0.624 56.626 57.345 -0.157 0.000 1.773 247 W CB 0.039 29.362 29.460 -0.228 0.000 1.086 247 W HN 0.513 nan 8.180 nan 0.000 0.622 248 N N 2.538 121.493 118.700 0.424 0.000 2.438 248 N HA -0.057 4.683 4.740 -0.000 0.000 0.267 248 N C 1.075 176.858 175.510 0.455 0.000 1.222 248 N CA 0.252 53.522 53.050 0.368 0.000 0.930 248 N CB 0.787 39.409 38.487 0.225 0.000 1.083 248 N HN 0.383 nan 8.380 nan 0.000 0.476 249 E N 3.705 124.181 120.200 0.461 0.000 2.489 249 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 249 E C 0.203 176.888 176.600 0.142 0.000 1.057 249 E CA -0.007 56.587 56.400 0.323 0.000 0.866 249 E CB 0.308 30.283 29.700 0.458 0.000 0.916 249 E HN 0.461 nan 8.360 nan 0.000 0.500 250 I N 2.883 123.533 120.570 0.134 0.000 2.428 250 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 250 I C 0.323 176.467 176.117 0.046 0.000 1.019 250 I CA -0.752 60.594 61.300 0.078 0.000 1.351 250 I CB 0.552 38.597 38.000 0.076 0.000 1.412 250 I HN 0.039 nan 8.210 nan 0.000 0.513 251 N N 5.214 123.923 118.700 0.014 0.000 2.513 251 N HA 0.043 4.783 4.740 -0.000 0.000 0.268 251 N C -0.197 175.318 175.510 0.008 0.000 1.180 251 N CA -0.079 52.971 53.050 0.000 0.000 0.948 251 N CB 0.521 38.984 38.487 -0.039 0.000 1.083 251 N HN 0.620 nan 8.380 nan 0.000 0.455 252 N N 0.414 119.131 118.700 0.027 0.000 2.361 252 N HA 0.275 5.015 4.740 -0.000 0.000 0.302 252 N C 0.766 176.299 175.510 0.040 0.000 1.074 252 N CA -0.785 52.283 53.050 0.030 0.000 0.850 252 N CB 1.643 40.157 38.487 0.045 0.000 1.228 252 N HN 0.490 nan 8.380 nan 0.000 0.491 253 I N 0.843 121.422 120.570 0.015 0.000 2.454 253 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 253 I C 1.705 177.879 176.117 0.095 0.000 1.156 253 I CA 1.344 62.655 61.300 0.019 0.000 1.433 253 I CB 0.005 37.983 38.000 -0.037 0.000 1.082 253 I HN 0.681 nan 8.210 nan 0.000 0.432 254 Q N 0.074 119.919 119.800 0.075 0.000 2.123 254 Q HA -0.201 4.139 4.340 -0.000 0.000 0.199 254 Q C 1.637 177.694 176.000 0.095 0.000 0.966 254 Q CA 1.532 57.384 55.803 0.082 0.000 0.845 254 Q CB -0.128 28.647 28.738 0.062 0.000 0.907 254 Q HN 0.516 nan 8.270 nan 0.000 0.439 255 D N -0.093 120.361 120.400 0.091 0.000 2.117 255 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 255 D C 1.720 178.077 176.300 0.096 0.000 0.987 255 D CA 1.266 55.313 54.000 0.078 0.000 0.829 255 D CB -0.285 40.553 40.800 0.063 0.000 0.961 255 D HN 0.364 nan 8.370 nan 0.000 0.460 256 H N 0.924 120.009 119.070 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 2.007 58.075 56.048 0.034 0.000 1.302 256 H CB 0.055 29.810 29.762 -0.012 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.438 118.371 118.700 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 0.088 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 -1.010 113.582 114.554 0.063 0.000 2.904 258 T HA 0.064 4.414 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 0.486 62.611 62.100 0.040 0.000 1.137 258 T CB -0.318 68.571 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 4.134 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 0.429 nan 8.210 nan 0.000 0.410 260 W N 2.520 123.679 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 260 W C 2.157 178.616 176.519 -0.099 0.000 1.206 260 W CA 1.644 58.865 57.345 -0.206 0.000 1.284 260 W CB -0.093 29.165 29.460 -0.336 0.000 1.145 260 W HN 0.183 nan 8.180 nan 0.000 0.502 261 E N -0.370 119.831 120.200 0.002 0.000 2.150 261 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 261 E C 2.387 178.911 176.600 -0.126 0.000 0.985 261 E CA 1.116 57.466 56.400 -0.084 0.000 0.814 261 E CB -0.661 29.060 29.700 0.035 0.000 0.752 261 E HN 0.339 nan 8.360 nan 0.000 0.466 262 G N 0.837 109.583 108.800 -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 0.767 45.826 45.100 -0.069 0.000 0.780 262 G HN 0.297 nan 8.290 nan 0.000 0.537 263 C N -0.345 118.851 119.300 -0.174 0.000 2.446 263 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 263 C C 3.006 177.844 174.990 -0.253 0.000 1.275 263 C CA 0.595 59.498 59.018 -0.192 0.000 1.727 263 C CB -1.207 26.399 27.740 -0.223 0.000 2.010 263 C HN 0.586 nan 8.230 nan 0.000 0.486 264 C N 0.816 119.852 119.300 -0.440 0.000 2.410 264 C HA -0.108 4.352 4.460 -0.000 0.000 0.281 264 C C 3.003 177.869 174.990 -0.207 0.000 1.318 264 C CA 1.223 59.967 59.018 -0.457 0.000 1.776 264 C CB -1.541 25.748 27.740 -0.752 0.000 1.942 264 C HN 0.627 nan 8.230 nan 0.000 0.508 265 R N -0.309 120.108 120.500 -0.137 0.000 2.127 265 R HA -0.033 4.307 4.340 -0.000 0.000 0.217 265 R C 2.044 178.345 176.300 0.001 0.000 1.074 265 R CA 1.028 57.098 56.100 -0.050 0.000 0.991 265 R CB -0.350 29.934 30.300 -0.027 0.000 0.895 265 R HN 0.497 nan 8.270 nan 0.000 0.450 266 L N 0.645 121.873 121.223 0.007 0.000 2.240 266 L HA 0.083 4.423 4.340 -0.000 0.000 0.211 266 L C -0.148 176.762 176.870 0.067 0.000 1.106 266 L CA 1.536 56.419 54.840 0.072 0.000 0.793 266 L CB 0.268 42.350 42.059 0.039 0.000 0.927 266 L HN -0.016 nan 8.230 nan 0.000 0.446 267 E N -1.172 119.034 120.200 0.009 0.000 2.768 267 E HA 0.261 4.611 4.350 -0.000 0.000 0.290 267 E C -2.182 174.418 176.600 0.001 0.000 1.100 267 E CA -2.071 54.350 56.400 0.035 0.000 0.768 267 E CB 1.238 30.964 29.700 0.043 0.000 1.501 267 E HN 0.007 nan 8.360 nan 0.000 0.384 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.198 178.514 177.300 0.026 0.000 1.145 268 P CA 1.267 64.360 63.100 -0.011 0.000 0.795 268 P CB 0.111 31.807 31.700 -0.008 0.000 0.775 269 T N -3.650 110.958 114.554 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 0.289 0.000 1.143 269 T CA 0.490 62.674 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 0.810 122.147 121.223 0.189 0.000 2.353 270 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 270 L C 2.860 179.840 176.870 0.183 0.000 1.133 270 L CA 1.225 56.149 54.840 0.140 0.000 0.798 270 L CB -0.618 41.318 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.605 121.086 120.400 0.134 0.000 2.107 271 K HA -0.253 4.067 4.320 -0.000 0.000 0.211 271 K C 0.896 177.641 176.600 0.242 0.000 1.049 271 K CA 2.129 58.521 56.287 0.175 0.000 0.927 271 K CB -0.071 32.483 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.264 120.806 120.400 0.236 0.000 2.340 272 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 272 D C -0.022 176.502 176.300 0.373 0.000 1.081 272 D CA 0.202 54.343 54.000 0.235 0.000 0.842 272 D CB 0.481 41.339 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.118 124.212 122.820 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 -0.141 52.132 52.037 0.394 0.000 0.781 273 A CB 0.570 19.768 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.939 122.454 120.400 0.193 0.000 2.201 274 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 274 K C -0.801 175.853 176.600 0.090 0.000 1.027 274 K CA 0.024 56.381 56.287 0.117 0.000 0.909 274 K CB 1.222 33.777 32.500 0.092 0.000 1.062 274 K HN 0.608 nan 8.250 nan 0.000 0.465 275 I N 3.683 124.270 120.570 0.030 0.000 2.416 275 I HA -0.058 4.112 4.170 -0.000 0.000 0.288 275 I C 1.417 177.542 176.117 0.014 0.000 1.051 275 I CA -0.135 61.172 61.300 0.011 0.000 1.375 275 I CB 1.148 39.096 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.138 123.077 119.914 0.041 0.000 3.565 276 V HA 0.589 4.709 4.120 -0.000 0.000 0.260 276 V C 0.625 176.733 176.094 0.024 0.000 1.231 276 V CA 0.689 63.013 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 -0.539 108.259 108.800 -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 -0.736 119.012 120.200 -0.753 0.000 2.340 278 E HA 0.632 4.982 4.350 -0.000 0.000 0.273 278 E C -1.717 174.364 176.600 -0.864 0.000 0.891 278 E CA -0.664 55.438 56.400 -0.498 0.000 0.757 278 E CB 2.906 32.494 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 0.456 5.006 4.550 -0.000 0.000 0.335 279 Y C 0.033 175.902 175.900 -0.051 0.000 1.155 279 Y CA -0.863 57.224 58.100 -0.023 0.000 1.046 279 Y CB 2.321 40.762 38.460 -0.031 0.000 1.303 279 Y HN 0.540 nan 8.280 nan 0.000 0.460 280 T N -1.205 113.389 114.554 0.067 0.000 2.896 280 T HA 0.947 5.297 4.350 -0.000 0.000 0.297 280 T C -0.557 174.013 174.700 -0.217 0.000 1.108 280 T CA -0.411 61.637 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 1.281 nan 8.240 nan 0.000 0.499 281 G N 0.597 109.150 108.800 -0.413 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 -1.993 172.469 174.900 -0.731 0.000 1.437 281 G CA -0.900 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 -0.850 56.955 58.000 -0.325 0.000 1.071 282 F CB 1.587 40.281 39.000 -0.510 0.000 1.188 282 F HN 0.098 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 -2.339 173.873 176.300 -0.146 0.000 1.058 283 R CA -1.344 54.650 56.100 -0.177 0.000 1.057 283 R CB 0.216 30.350 30.300 -0.277 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.046 nan 4.420 nan 0.000 0.256 284 P C -0.597 176.694 177.300 -0.015 0.000 1.689 284 P CA -0.121 62.929 63.100 -0.083 0.000 1.124 284 P CB 0.512 32.207 31.700 -0.010 0.000 1.766 285 V N 4.952 124.868 119.914 0.003 0.000 2.637 285 V HA 0.250 4.370 4.120 -0.000 0.000 0.296 285 V C 0.952 177.105 176.094 0.099 0.000 1.046 285 V CA 0.418 62.780 62.300 0.104 0.000 1.066 285 V CB 0.065 31.979 31.823 0.150 0.000 0.968 285 V HN 0.533 nan 8.190 nan 0.000 0.483 286 R N 4.029 124.604 120.500 0.126 0.000 2.664 286 R HA 0.333 4.673 4.340 -0.000 0.000 0.266 286 R C -2.434 173.944 176.300 0.130 0.000 1.046 286 R CA -1.080 55.082 56.100 0.104 0.000 0.885 286 R CB 2.014 32.355 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 -0.928 176.441 177.300 0.114 0.000 1.147 287 P CA 0.898 64.063 63.100 0.108 0.000 0.790 287 P CB 0.229 31.970 31.700 0.068 0.000 0.780 288 Q N -3.010 116.844 119.800 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 54.897 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 1.810 121.760 119.914 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 0.370 62.606 62.300 -0.107 0.000 1.161 289 V CB 0.499 32.333 31.823 0.019 0.000 0.916 289 V HN 0.691 nan 8.190 nan 0.000 0.490 290 R N 4.754 125.028 120.500 -0.377 0.000 2.196 290 R HA 0.539 4.879 4.340 -0.000 0.000 0.340 290 R C -1.218 174.918 176.300 -0.274 0.000 1.043 290 R CA -0.614 55.248 56.100 -0.396 0.000 0.883 290 R CB 0.567 30.375 30.300 -0.820 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 43.331 42.059 -0.012 0.000 1.198 291 L HN 0.876 nan 8.230 nan 0.000 0.427 292 E N 3.032 123.291 120.200 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 55.358 56.400 0.102 0.000 0.831 292 E CB 1.344 31.104 29.700 0.099 0.000 1.272 292 E HN 0.570 nan 8.360 nan 0.000 0.443 293 R N 0.987 121.522 120.500 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 1.199 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 2.383 122.565 120.200 -0.030 0.000 2.335 294 E HA 0.124 4.474 4.350 -0.000 0.000 0.280 294 E C -1.527 175.036 176.600 -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 31.375 29.700 0.060 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.903 122.672 119.800 -0.051 0.000 2.214 295 Q HA 0.595 4.935 4.340 -0.000 0.000 0.251 295 Q C -0.562 175.382 176.000 -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 1.798 122.954 121.223 -0.111 0.000 2.470 296 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 296 L C -0.692 175.987 176.870 -0.318 0.000 0.964 296 L CA -0.644 54.050 54.840 -0.243 0.000 0.839 296 L CB 2.111 44.050 42.059 -0.201 0.000 1.276 296 L HN 0.465 nan 8.230 nan 0.000 0.403 297 R N 3.031 123.275 120.500 -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 -0.182 55.724 56.100 -0.323 0.000 0.931 297 R CB 0.830 31.007 30.300 -0.206 0.000 1.024 297 R HN 0.287 nan 8.270 nan 0.000 0.457 298 F N 2.141 122.101 119.950 0.017 0.000 2.824 298 F HA 0.276 4.803 4.527 -0.000 0.000 0.375 298 F C 1.078 176.887 175.800 0.015 0.000 1.190 298 F CA -0.189 57.825 58.000 0.023 0.000 1.180 298 F CB 1.437 40.456 39.000 0.033 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.523 110.397 108.800 0.123 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 0.853 175.776 174.900 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 1.332 117.061 115.700 0.047 0.000 2.506 300 S HA 0.588 5.058 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 58.965 58.200 0.029 0.000 1.099 300 S CB 0.308 63.522 63.200 0.022 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.285 117.019 115.700 0.056 0.000 2.677 301 S HA 0.488 4.958 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 -1.024 57.215 58.200 0.065 0.000 1.001 301 S CB 0.872 64.132 63.200 0.100 0.000 1.032 301 S HN 0.117 nan 8.310 nan 0.000 0.487 302 N N 2.133 120.846 118.700 0.021 0.000 2.499 302 N HA 0.560 5.300 4.740 -0.000 0.000 0.281 302 N C -0.827 174.701 175.510 0.029 0.000 1.098 302 N CA -0.016 53.031 53.050 -0.004 0.000 0.979 302 N CB 1.542 40.014 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 61.383 62.100 0.061 0.000 1.007 303 T CB 1.808 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 1.777 121.964 120.200 -0.021 0.000 2.343 304 E HA 0.542 4.891 4.350 -0.000 0.000 0.269 304 E C -0.493 176.049 176.600 -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 3.479 123.288 119.914 -0.174 0.000 2.760 305 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 305 V C -0.262 175.639 176.094 -0.322 0.000 1.077 305 V CA -0.666 61.443 62.300 -0.318 0.000 0.910 305 V CB 1.908 33.390 31.823 -0.568 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.445 123.842 120.570 -0.288 0.000 2.478 306 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 306 I C -0.763 175.238 176.117 -0.193 0.000 1.042 306 I CA -0.543 60.649 61.300 -0.181 0.000 1.067 306 I CB 1.915 39.888 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 -0.156 175.219 175.328 0.077 0.000 1.131 307 H CA -0.367 55.761 56.048 0.134 0.000 1.301 307 H CB 0.986 30.821 29.762 0.123 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.435 121.325 118.700 0.318 0.000 2.793 308 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 308 N C -2.026 173.710 175.510 0.377 0.000 1.308 308 N CA -0.574 52.601 53.050 0.207 0.000 0.781 308 N CB 0.240 38.828 38.487 0.169 0.000 1.439 308 N HN 0.622 nan 8.380 nan 0.000 0.562 309 Y N -0.800 119.565 120.300 0.109 0.000 2.713 309 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 309 Y C 0.583 176.341 175.900 -0.238 0.000 1.222 309 Y CA -0.683 57.453 58.100 0.060 0.000 1.061 309 Y CB 0.730 39.271 38.460 0.134 0.000 1.314 309 Y HN 0.299 nan 8.280 nan 0.000 0.453 310 G N 0.675 109.501 108.800 0.044 0.000 2.141 310 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.195 310 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.195 310 G C -0.269 174.452 174.900 -0.297 0.000 1.012 310 G CA 0.194 45.239 45.100 -0.092 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 1.258 57.041 56.048 -0.441 0.000 1.157 311 H CB 0.005 29.596 29.762 -0.284 0.000 1.355 311 H HN 1.242 nan 8.280 nan 0.000 0.597 312 G N 0.649 109.277 108.800 -0.287 0.000 2.602 312 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G C 1.381 176.236 174.900 -0.076 0.000 1.301 312 G CA 0.171 45.214 45.100 -0.096 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.580 108.374 108.800 0.257 0.000 3.332 313 G HA2 0.437 4.397 3.960 -0.000 0.000 0.242 313 G HA3 0.437 4.397 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 1.349 46.660 45.100 0.353 0.000 0.988 313 G HN 1.527 nan 8.290 nan 0.000 0.517 314 Y N -4.402 115.880 120.300 -0.031 0.000 2.863 314 Y HA 0.409 4.959 4.550 -0.000 0.000 0.254 314 Y C 1.521 177.386 175.900 -0.057 0.000 1.124 314 Y CA -0.877 57.134 58.100 -0.149 0.000 1.203 314 Y CB -0.123 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 1.732 110.479 108.800 -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 1.329 176.246 174.900 0.029 0.000 1.146 315 G CA 1.388 46.447 45.100 -0.068 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.287 121.524 121.223 0.023 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 0.231 0.000 1.078 316 L CA 1.429 56.322 54.840 0.088 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 -0.381 114.172 114.554 -0.002 0.000 2.897 317 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 317 T C 1.611 176.323 174.700 0.020 0.000 1.084 317 T CA 1.371 63.292 62.100 -0.298 0.000 1.123 317 T CB 0.039 68.479 68.868 -0.713 0.000 0.865 317 T HN 0.288 nan 8.240 nan 0.000 0.496 318 I N 0.280 120.972 120.570 0.203 0.000 4.442 318 I HA 0.083 4.253 4.170 -0.000 0.000 0.331 318 I C 2.114 178.351 176.117 0.199 0.000 1.364 318 I CA -0.168 61.299 61.300 0.278 0.000 1.207 318 I CB 0.203 38.432 38.000 0.382 0.000 1.298 318 I HN 0.296 nan 8.210 nan 0.000 0.463 319 H N 0.450 119.596 119.070 0.128 0.000 2.394 319 H HA -0.319 4.237 4.556 -0.000 0.000 0.297 319 H C 1.796 177.195 175.328 0.118 0.000 1.113 319 H CA 1.940 58.022 56.048 0.056 0.000 1.277 319 H CB -0.958 28.878 29.762 0.122 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.706 123.565 121.300 -0.736 0.000 2.418 320 W HA -0.054 4.606 4.660 -0.000 0.000 0.292 320 W C 2.515 178.871 176.519 -0.272 0.000 1.213 320 W CA 1.413 58.440 57.345 -0.529 0.000 1.283 320 W CB -0.294 28.775 29.460 -0.651 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.354 109.097 108.800 -0.096 0.000 2.418 321 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 321 G HA3 -0.310 3.650 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 1.459 46.463 45.100 -0.159 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.992 119.874 119.300 -0.697 0.000 2.429 322 C HA 0.198 4.658 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 0.665 59.206 59.018 -0.795 0.000 1.733 322 C CB -1.024 26.456 27.740 -0.434 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.597 123.135 122.820 -0.470 0.000 1.940 323 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 323 A C 2.139 179.407 177.584 -0.528 0.000 1.176 323 A CA 1.537 53.293 52.037 -0.467 0.000 0.631 323 A CB -0.612 18.035 19.000 -0.587 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.202 119.625 121.223 -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 -0.243 0.000 1.078 324 L CA 1.744 56.308 54.840 -0.460 0.000 0.749 324 L CB -0.515 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 0.244 120.275 120.200 -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 1.323 57.637 56.400 -0.143 0.000 0.801 325 E CB -0.166 29.376 29.700 -0.263 0.000 0.743 325 E HN 0.181 nan 8.360 nan 0.000 0.453 326 V N 0.733 120.556 119.914 -0.151 0.000 2.407 326 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 326 V C 2.339 178.445 176.094 0.019 0.000 1.055 326 V CA 1.768 64.030 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 -0.193 122.627 122.820 -0.000 0.000 1.940 327 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 327 A C 2.341 180.097 177.584 0.286 0.000 1.176 327 A CA 2.281 54.422 52.037 0.173 0.000 0.631 327 A CB -0.483 18.570 19.000 0.088 0.000 0.814 327 A HN 0.559 nan 8.150 nan 0.000 0.446 328 K N -0.189 120.298 120.400 0.144 0.000 2.026 328 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 328 K C 1.879 178.551 176.600 0.120 0.000 1.048 328 K CA 1.503 57.872 56.287 0.137 0.000 0.929 328 K CB -0.338 32.213 32.500 0.085 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.139 121.420 121.223 0.096 0.000 2.083 329 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 329 L C 2.464 179.372 176.870 0.064 0.000 1.083 329 L CA 1.038 55.918 54.840 0.066 0.000 0.752 329 L CB -0.522 41.571 42.059 0.056 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.212 121.126 119.950 -0.060 0.000 2.216 330 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 330 F C 2.192 177.858 175.800 -0.222 0.000 1.085 330 F CA 1.255 59.166 58.000 -0.148 0.000 1.326 330 F CB -0.484 38.417 39.000 -0.166 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.386 109.164 108.800 -0.037 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 -0.165 0.000 1.168 331 G CA 0.892 45.939 45.100 -0.089 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.060 120.285 120.400 -0.092 0.000 2.063 332 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 332 K C 2.543 179.046 176.600 -0.162 0.000 1.048 332 K CA 1.144 57.376 56.287 -0.093 0.000 0.928 332 K CB -0.439 32.032 32.500 -0.049 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.065 121.843 119.914 -0.226 0.000 2.469 333 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 333 V C 2.158 178.048 176.094 -0.340 0.000 1.064 333 V CA 1.579 63.718 62.300 -0.268 0.000 1.066 333 V CB -0.433 31.192 31.823 -0.330 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.215 121.159 121.223 -0.464 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 -0.222 0.000 1.086 334 L CA 1.820 56.415 54.840 -0.407 0.000 0.760 334 L CB -0.680 41.084 42.059 -0.492 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.455 120.555 120.200 -0.167 0.000 2.208 335 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 335 E C 1.542 178.088 176.600 -0.089 0.000 0.988 335 E CA 0.937 57.277 56.400 -0.100 0.000 0.828 335 E CB -0.148 29.515 29.700 -0.063 0.000 0.763 335 E HN 0.565 nan 8.360 nan 0.000 0.478 336 E N 1.097 121.235 120.200 -0.104 0.000 2.072 336 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 336 E C 2.008 178.557 176.600 -0.084 0.000 0.982 336 E CA 0.580 56.930 56.400 -0.083 0.000 0.803 336 E CB -0.068 29.582 29.700 -0.083 0.000 0.755 336 E HN 0.217 nan 8.360 nan 0.000 0.453 337 R N 0.972 121.405 120.500 -0.112 0.000 2.339 337 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 337 R C -0.027 176.221 176.300 -0.086 0.000 1.018 337 R CA 0.067 56.106 56.100 -0.102 0.000 1.036 337 R CB -0.176 30.047 30.300 -0.128 0.000 0.899 337 R HN 0.140 nan 8.270 nan 0.000 0.473 338 N N 0.843 119.495 118.700 -0.080 0.000 2.735 338 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 338 N C -0.433 175.040 175.510 -0.062 0.000 1.083 338 N CA 1.352 54.365 53.050 -0.061 0.000 0.703 338 N CB -1.165 37.296 38.487 -0.044 0.000 1.005 338 N HN 0.261 nan 8.380 nan 0.000 0.550 339 L N 0.000 121.171 121.223 -0.087 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 339 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502