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_B 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 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 R N 0.951 121.469 120.500 0.030 0.000 2.298 2 R HA 0.697 5.037 4.340 -0.000 0.000 0.310 2 R C -1.205 175.106 176.300 0.019 0.000 1.068 2 R CA -0.353 55.757 56.100 0.017 0.000 0.957 2 R CB 1.026 31.329 30.300 0.004 0.000 1.003 2 R HN 0.388 nan 8.270 nan 0.000 0.454 3 V N 3.586 123.496 119.914 -0.007 0.000 2.789 3 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 3 V C -0.688 175.346 176.094 -0.100 0.000 1.073 3 V CA -0.816 61.467 62.300 -0.027 0.000 0.921 3 V CB 2.420 34.210 31.823 -0.055 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.191 124.031 119.914 -0.124 0.000 2.623 4 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 4 V C -0.597 175.405 176.094 -0.154 0.000 1.054 4 V CA -0.580 61.585 62.300 -0.225 0.000 0.882 4 V CB 2.241 33.887 31.823 -0.295 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.021 125.836 119.914 -0.165 0.000 2.427 5 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 5 V C -0.158 175.921 176.094 -0.025 0.000 1.034 5 V CA -0.441 61.815 62.300 -0.073 0.000 0.893 5 V CB 1.832 33.609 31.823 -0.077 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.311 124.917 120.570 0.060 0.000 2.328 6 I HA 0.770 4.940 4.170 -0.000 0.000 0.287 6 I C 0.539 176.731 176.117 0.125 0.000 1.012 6 I CA -0.064 61.306 61.300 0.117 0.000 1.195 6 I CB 1.365 39.459 38.000 0.157 0.000 1.350 6 I HN 0.869 nan 8.210 nan 0.000 0.464 7 G N 4.279 113.149 108.800 0.117 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 0.143 0.000 1.501 7 G CA -0.222 44.952 45.100 0.124 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.681 123.591 122.820 0.150 0.000 2.594 8 A HA 0.799 5.119 4.320 -0.000 0.000 0.292 8 A C 1.121 178.826 177.584 0.202 0.000 1.026 8 A CA 1.139 53.328 52.037 0.253 0.000 0.983 8 A CB -0.019 19.255 19.000 0.456 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.329 107.564 108.800 0.156 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 1.105 176.057 174.900 0.087 0.000 1.350 9 G CA 0.390 45.568 45.100 0.131 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 0.049 0.000 2.490 10 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 10 V C 2.521 178.632 176.094 0.029 0.000 1.061 10 V CA 1.422 63.723 62.300 0.001 0.000 1.064 10 V CB -0.548 31.250 31.823 -0.042 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.946 121.536 120.570 0.035 0.000 2.163 11 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 11 I C 2.735 178.893 176.117 0.067 0.000 1.081 11 I CA 1.774 63.094 61.300 0.033 0.000 1.353 11 I CB -2.153 35.862 38.000 0.024 0.000 1.054 11 I HN 0.399 nan 8.210 nan 0.000 0.407 12 G N 1.501 110.355 108.800 0.091 0.000 2.433 12 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G C 1.817 176.756 174.900 0.065 0.000 1.186 12 G CA 0.503 45.653 45.100 0.084 0.000 0.779 12 G HN 0.299 nan 8.290 nan 0.000 0.543 13 L N 1.482 122.757 121.223 0.086 0.000 2.046 13 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 13 L C 3.354 180.268 176.870 0.073 0.000 1.077 13 L CA 1.646 56.532 54.840 0.077 0.000 0.747 13 L CB -0.688 41.417 42.059 0.077 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.409 114.359 115.700 0.114 0.000 2.383 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 14 S C 1.945 176.617 174.600 0.120 0.000 1.026 14 S CA 1.597 59.948 58.200 0.251 0.000 0.981 14 S CB -0.809 62.695 63.200 0.507 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.774 117.345 114.554 0.028 0.000 2.708 15 T HA 0.076 4.426 4.350 -0.000 0.000 0.266 15 T C 2.249 176.905 174.700 -0.074 0.000 1.037 15 T CA 1.396 63.453 62.100 -0.070 0.000 1.146 15 T CB -0.852 67.979 68.868 -0.062 0.000 0.865 15 T HN 0.621 nan 8.240 nan 0.000 0.435 16 A N 1.267 124.060 122.820 -0.045 0.000 1.883 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 16 A C 2.249 179.816 177.584 -0.030 0.000 1.186 16 A CA 1.434 53.430 52.037 -0.068 0.000 0.624 16 A CB -0.864 18.088 19.000 -0.080 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.695 121.223 0.013 0.000 2.056 17 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 17 L C 2.582 179.502 176.870 0.082 0.000 1.078 17 L CA 2.136 57.004 54.840 0.048 0.000 0.749 17 L CB -0.892 41.241 42.059 0.123 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.411 118.917 119.300 0.046 0.000 2.413 18 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 18 C C 2.735 177.679 174.990 -0.076 0.000 1.236 18 C CA 1.215 60.197 59.018 -0.060 0.000 1.735 18 C CB -0.892 26.627 27.740 -0.368 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.463 120.062 120.570 -0.076 0.000 2.202 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 19 I C 2.737 178.869 176.117 0.025 0.000 1.091 19 I CA 1.733 63.013 61.300 -0.032 0.000 1.368 19 I CB -0.871 36.990 38.000 -0.232 0.000 1.058 19 I HN 0.535 nan 8.210 nan 0.000 0.410 20 H N 1.296 120.309 119.070 -0.094 0.000 2.353 20 H HA -0.221 4.335 4.556 -0.000 0.000 0.300 20 H C 2.013 177.213 175.328 -0.215 0.000 1.090 20 H CA 2.000 58.000 56.048 -0.081 0.000 1.327 20 H CB 0.059 29.777 29.762 -0.073 0.000 1.383 20 H HN 0.399 nan 8.280 nan 0.000 0.508 21 E N 0.304 120.519 120.200 0.025 0.000 2.085 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 21 E C 2.437 178.827 176.600 -0.350 0.000 0.994 21 E CA 0.995 57.313 56.400 -0.137 0.000 0.801 21 E CB 0.123 29.839 29.700 0.027 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.178 119.132 120.500 -0.315 0.000 2.093 22 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 22 R C 1.642 177.592 176.300 -0.583 0.000 1.101 22 R CA 1.151 56.946 56.100 -0.509 0.000 0.979 22 R CB 0.028 29.899 30.300 -0.716 0.000 0.877 22 R HN 0.293 nan 8.270 nan 0.000 0.441 23 Y N -0.426 119.851 120.300 -0.039 0.000 2.458 23 Y HA 0.017 4.567 4.550 -0.000 0.000 0.254 23 Y C 2.188 178.144 175.900 0.092 0.000 1.120 23 Y CA 0.198 58.336 58.100 0.063 0.000 1.282 23 Y CB -0.261 38.305 38.460 0.177 0.000 1.109 23 Y HN 0.189 nan 8.280 nan 0.000 0.526 24 H N -0.432 118.563 119.070 -0.124 0.000 2.390 24 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 24 H C 1.892 177.180 175.328 -0.067 0.000 1.106 24 H CA 1.284 57.196 56.048 -0.226 0.000 1.297 24 H CB -1.416 28.095 29.762 -0.419 0.000 1.375 24 H HN 0.271 nan 8.280 nan 0.000 0.509 25 S N 0.605 116.580 115.700 0.459 0.000 2.348 25 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 25 S C 2.337 176.964 174.600 0.046 0.000 1.033 25 S CA 1.267 59.446 58.200 -0.035 0.000 1.010 25 S CB -0.981 62.290 63.200 0.118 0.000 0.891 25 S HN 0.250 nan 8.310 nan 0.000 0.442 26 V N 2.172 122.169 119.914 0.139 0.000 2.229 26 V HA 0.051 4.171 4.120 -0.000 0.000 0.243 26 V C 1.381 177.538 176.094 0.104 0.000 1.042 26 V CA 1.156 63.533 62.300 0.127 0.000 1.000 26 V CB -0.800 31.142 31.823 0.199 0.000 0.637 26 V HN 0.438 nan 8.190 nan 0.000 0.446 27 L N 0.883 122.189 121.223 0.138 0.000 2.313 27 L HA 0.118 4.458 4.340 -0.000 0.000 0.282 27 L C 1.404 178.309 176.870 0.057 0.000 1.092 27 L CA 0.137 55.029 54.840 0.086 0.000 0.831 27 L CB 0.953 43.074 42.059 0.102 0.000 1.159 27 L HN 0.364 nan 8.230 nan 0.000 0.442 28 Q N 3.473 123.292 119.800 0.031 0.000 1.942 28 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 28 Q C -1.476 174.537 176.000 0.023 0.000 0.987 28 Q CA 0.719 56.532 55.803 0.015 0.000 0.844 28 Q CB -0.937 27.806 28.738 0.009 0.000 0.911 28 Q HN 0.527 nan 8.270 nan 0.000 0.423 29 P HA 0.178 nan 4.420 nan 0.000 0.281 29 P C -1.240 176.087 177.300 0.045 0.000 1.252 29 P CA 0.149 63.268 63.100 0.031 0.000 0.778 29 P CB 0.814 32.529 31.700 0.025 0.000 0.895 30 L N 2.873 124.126 121.223 0.050 0.000 2.666 30 L HA 0.304 4.644 4.340 -0.000 0.000 0.258 30 L C -1.344 175.564 176.870 0.063 0.000 0.991 30 L CA -0.186 54.691 54.840 0.062 0.000 0.916 30 L CB 1.100 43.189 42.059 0.050 0.000 1.199 30 L HN 0.282 nan 8.230 nan 0.000 0.439 31 D N 4.618 125.051 120.400 0.055 0.000 2.443 31 D HA 0.315 4.955 4.640 -0.000 0.000 0.221 31 D C -0.949 175.366 176.300 0.024 0.000 1.097 31 D CA -0.117 53.912 54.000 0.049 0.000 0.865 31 D CB 1.369 42.195 40.800 0.044 0.000 1.034 31 D HN 0.284 nan 8.370 nan 0.000 0.511 32 V N 4.058 123.990 119.914 0.029 0.000 2.539 32 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 32 V C 0.354 176.406 176.094 -0.070 0.000 1.045 32 V CA -0.463 61.816 62.300 -0.034 0.000 0.945 32 V CB 1.695 33.504 31.823 -0.025 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.549 122.869 120.400 -0.134 0.000 2.508 33 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 33 K C -1.872 174.580 176.600 -0.246 0.000 0.949 33 K CA -0.767 55.453 56.287 -0.112 0.000 0.834 33 K CB 2.852 35.330 32.500 -0.037 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.719 122.515 119.914 -0.196 0.000 2.531 34 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 34 V C -1.438 174.821 176.094 0.275 0.000 1.034 34 V CA -0.868 61.353 62.300 -0.132 0.000 0.865 34 V CB 1.028 32.649 31.823 -0.337 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 -1.476 56.738 58.100 0.190 0.000 1.114 35 Y CB 2.056 40.572 38.460 0.094 0.000 1.208 35 Y HN 0.785 nan 8.280 nan 0.000 0.458 36 A N 1.577 124.478 122.820 0.136 0.000 2.577 36 A HA 0.420 4.740 4.320 -0.000 0.000 0.297 36 A C -0.329 177.020 177.584 -0.391 0.000 1.060 36 A CA -0.663 51.248 52.037 -0.210 0.000 0.697 36 A CB 0.880 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 0.538 120.733 120.400 -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 -0.377 0.000 1.031 37 D CA 0.484 54.292 54.000 -0.319 0.000 0.861 37 D CB 0.241 40.872 40.800 -0.281 0.000 0.926 37 D HN 0.506 nan 8.370 nan 0.000 0.520 38 R N -0.394 119.817 120.500 -0.482 0.000 2.548 38 R HA 0.437 4.777 4.340 -0.000 0.000 0.280 38 R C -1.368 174.712 176.300 -0.368 0.000 1.061 38 R CA -0.665 55.247 56.100 -0.313 0.000 0.915 38 R CB 1.327 31.538 30.300 -0.149 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.147 119.893 119.950 0.150 0.000 2.557 39 F HA 0.400 4.926 4.527 -0.000 0.000 0.336 39 F C 1.278 177.172 175.800 0.155 0.000 1.058 39 F CA -0.777 57.303 58.000 0.133 0.000 0.988 39 F CB 1.542 40.593 39.000 0.086 0.000 1.275 39 F HN 0.280 nan 8.300 nan 0.000 0.488 40 T N 2.749 117.470 114.554 0.278 0.000 2.932 40 T HA 0.112 4.462 4.350 -0.000 0.000 0.312 40 T C -1.554 173.183 174.700 0.061 0.000 1.071 40 T CA -1.079 61.082 62.100 0.101 0.000 1.128 40 T CB 0.560 69.453 68.868 0.042 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 63.209 63.100 -0.331 0.000 0.792 41 P CB -0.225 31.189 31.700 -0.476 0.000 1.193 42 F N 0.430 120.415 119.950 0.059 0.000 2.811 42 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 42 F C 1.799 177.643 175.800 0.073 0.000 1.151 42 F CA 0.221 58.255 58.000 0.056 0.000 1.412 42 F CB -1.036 37.984 39.000 0.035 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.464 111.201 114.554 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 -0.215 62.007 62.100 0.203 0.000 0.972 43 T CB 1.138 70.103 68.868 0.162 0.000 1.039 43 T HN 0.010 nan 8.240 nan 0.000 0.530 44 T N 0.732 115.420 114.554 0.222 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 1.541 63.714 62.100 0.121 0.000 1.137 44 T CB -0.784 68.143 68.868 0.098 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 -0.144 4.205 4.350 -0.000 0.000 0.269 45 T C 1.592 176.282 174.700 -0.018 0.000 1.040 45 T CA 1.210 63.322 62.100 0.020 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 1.859 178.062 176.300 -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 1.009 120.847 119.914 -0.126 0.000 3.354 47 V HA 0.080 4.200 4.120 -0.000 0.000 0.258 47 V C 1.154 177.177 176.094 -0.119 0.000 1.159 47 V CA 0.124 62.332 62.300 -0.154 0.000 1.125 47 V CB -0.217 31.551 31.823 -0.092 0.000 0.774 47 V HN 0.093 nan 8.190 nan 0.000 0.464 48 A N 0.408 123.169 122.820 -0.099 0.000 2.561 48 A HA 0.373 4.693 4.320 -0.000 0.000 0.234 48 A C 1.754 179.274 177.584 -0.107 0.000 1.055 48 A CA 0.629 52.607 52.037 -0.099 0.000 0.756 48 A CB 0.178 19.124 19.000 -0.090 0.000 0.986 48 A HN 0.576 nan 8.150 nan 0.000 0.505 49 A N 1.876 124.624 122.820 -0.119 0.000 2.131 49 A HA 0.295 4.615 4.320 -0.000 0.000 0.220 49 A C 2.130 179.632 177.584 -0.137 0.000 1.158 49 A CA 1.810 53.776 52.037 -0.119 0.000 0.665 49 A CB -0.935 17.928 19.000 -0.230 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 -0.143 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 0.117 174.935 174.900 -0.136 0.000 0.979 50 G CA 0.355 45.379 45.100 -0.126 0.000 0.641 50 G HN 0.915 nan 8.290 nan 0.000 0.530 51 L N 0.026 121.132 121.223 -0.194 0.000 2.395 51 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 51 L C 0.196 176.989 176.870 -0.128 0.000 1.133 51 L CA -1.284 53.432 54.840 -0.207 0.000 0.812 51 L CB 0.679 42.507 42.059 -0.386 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 -0.219 0.000 2.342 52 W HA 0.524 5.184 4.660 -0.000 0.000 0.310 52 W C -0.673 175.689 176.519 -0.262 0.000 1.128 52 W CA -0.165 57.093 57.345 -0.145 0.000 1.322 52 W CB 0.240 29.694 29.460 -0.012 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.457 126.869 119.800 -0.645 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 -0.816 0.000 0.911 53 Q CA -1.382 53.940 55.803 -0.802 0.000 1.019 53 Q CB 2.046 30.503 28.738 -0.468 0.000 1.523 53 Q HN 0.177 nan 8.270 nan 0.000 0.459 54 P HA 0.199 nan 4.420 nan 0.000 0.289 54 P C -1.051 176.163 177.300 -0.142 0.000 1.299 54 P CA -0.278 62.387 63.100 -0.725 0.000 0.766 54 P CB 0.387 31.577 31.700 -0.850 0.000 1.226 55 Y N -0.916 119.419 120.300 0.058 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 0.484 0.000 1.292 55 Y CA -0.150 58.096 58.100 0.242 0.000 1.490 55 Y CB -1.020 37.545 38.460 0.175 0.000 1.359 55 Y HN 0.382 nan 8.280 nan 0.000 0.599 56 T N -3.054 111.858 114.554 0.597 0.000 2.904 56 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 56 T C 0.618 175.543 174.700 0.375 0.000 1.059 56 T CA 0.588 63.008 62.100 0.533 0.000 1.137 56 T CB -0.629 68.496 68.868 0.427 0.000 0.879 56 T HN 0.488 nan 8.240 nan 0.000 0.467 57 S N 0.961 116.856 115.700 0.325 0.000 2.565 57 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 57 S C -0.137 174.610 174.600 0.244 0.000 1.309 57 S CA -0.983 57.348 58.200 0.218 0.000 1.043 57 S CB 1.390 64.667 63.200 0.128 0.000 0.939 57 S HN 0.572 nan 8.310 nan 0.000 0.504 58 E N 2.164 122.417 120.200 0.089 0.000 2.438 58 E HA 0.172 4.522 4.350 -0.000 0.000 0.261 58 E C -2.005 174.459 176.600 -0.227 0.000 1.103 58 E CA -1.437 54.865 56.400 -0.163 0.000 0.959 58 E CB 0.216 29.813 29.700 -0.172 0.000 0.958 58 E HN 0.521 nan 8.360 nan 0.000 0.447 59 P HA 0.075 nan 4.420 nan 0.000 0.278 59 P C -0.353 176.845 177.300 -0.170 0.000 1.238 59 P CA -0.225 62.706 63.100 -0.283 0.000 0.794 59 P CB 1.656 33.123 31.700 -0.389 0.000 0.955 60 S N 0.763 116.411 115.700 -0.087 0.000 2.335 60 S HA -0.081 4.389 4.470 -0.000 0.000 0.216 60 S C 1.087 175.632 174.600 -0.091 0.000 1.032 60 S CA 0.866 59.030 58.200 -0.059 0.000 1.000 60 S CB -0.615 62.579 63.200 -0.009 0.000 0.928 60 S HN 0.654 nan 8.310 nan 0.000 0.434 61 N N 1.687 120.329 118.700 -0.096 0.000 2.514 61 N HA 0.168 4.908 4.740 -0.000 0.000 0.277 61 N C -2.506 172.874 175.510 -0.217 0.000 1.126 61 N CA -1.820 51.148 53.050 -0.138 0.000 0.978 61 N CB 1.386 39.803 38.487 -0.116 0.000 1.106 61 N HN -0.103 nan 8.380 nan 0.000 0.461 62 P HA 0.093 nan 4.420 nan 0.000 0.230 62 P C 0.681 177.776 177.300 -0.341 0.000 1.168 62 P CA 0.832 63.778 63.100 -0.256 0.000 0.793 62 P CB 0.386 31.972 31.700 -0.190 0.000 0.851 63 Q N -0.155 119.361 119.800 -0.473 0.000 2.291 63 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 63 Q C 1.731 177.084 176.000 -1.079 0.000 0.976 63 Q CA 1.032 56.355 55.803 -0.800 0.000 0.875 63 Q CB -0.370 27.745 28.738 -1.038 0.000 0.927 63 Q HN 0.453 nan 8.270 nan 0.000 0.450 64 E N 0.688 120.468 120.200 -0.701 0.000 2.110 64 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 64 E C 1.994 178.529 176.600 -0.108 0.000 0.988 64 E CA 0.964 57.184 56.400 -0.300 0.000 0.804 64 E CB -0.133 29.505 29.700 -0.104 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.891 124.624 122.820 -0.146 0.000 1.902 65 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 65 A C 1.850 179.499 177.584 0.108 0.000 1.181 65 A CA 1.528 53.618 52.037 0.088 0.000 0.623 65 A CB -0.414 18.588 19.000 0.002 0.000 0.818 65 A HN 0.141 nan 8.150 nan 0.000 0.443 66 N N -0.646 118.018 118.700 -0.060 0.000 2.106 66 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 66 N C 1.458 177.102 175.510 0.224 0.000 1.029 66 N CA 1.396 54.466 53.050 0.034 0.000 0.848 66 N CB -0.549 37.899 38.487 -0.065 0.000 1.007 66 N HN 0.693 nan 8.380 nan 0.000 0.423 67 W N 2.148 123.526 121.300 0.129 0.000 2.325 67 W HA -0.022 4.638 4.660 -0.000 0.000 0.299 67 W C 1.898 178.542 176.519 0.210 0.000 1.215 67 W CA 0.450 57.880 57.345 0.141 0.000 1.244 67 W CB -1.258 28.276 29.460 0.124 0.000 1.140 67 W HN 0.156 nan 8.180 nan 0.000 0.523 68 N N 0.004 118.975 118.700 0.452 0.000 2.106 68 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 68 N C 1.744 177.620 175.510 0.609 0.000 1.029 68 N CA 1.578 54.906 53.050 0.462 0.000 0.848 68 N CB -0.935 37.728 38.487 0.293 0.000 1.007 68 N HN 0.334 nan 8.380 nan 0.000 0.423 69 Q N 0.846 120.912 119.800 0.442 0.000 2.084 69 Q HA -0.132 4.207 4.340 -0.000 0.000 0.202 69 Q C 1.766 177.974 176.000 0.346 0.000 0.978 69 Q CA 1.359 57.373 55.803 0.352 0.000 0.844 69 Q CB 0.050 28.928 28.738 0.233 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.818 119.193 119.800 0.351 0.000 2.170 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 70 Q C 1.988 178.237 176.000 0.415 0.000 0.976 70 Q CA 1.703 57.717 55.803 0.352 0.000 0.858 70 Q CB 0.020 28.964 28.738 0.345 0.000 0.907 70 Q HN 0.374 nan 8.270 nan 0.000 0.433 71 T N 0.724 115.548 114.554 0.449 0.000 2.737 71 T HA -0.133 4.216 4.350 -0.000 0.000 0.265 71 T C 1.344 176.253 174.700 0.348 0.000 1.038 71 T CA 0.950 63.313 62.100 0.438 0.000 1.144 71 T CB -0.347 68.796 68.868 0.459 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.790 122.809 119.950 0.116 0.000 2.134 72 F HA -0.132 4.394 4.527 -0.000 0.000 0.299 72 F C 2.097 177.780 175.800 -0.196 0.000 1.097 72 F CA 1.107 58.890 58.000 -0.363 0.000 1.264 72 F CB -0.255 38.278 39.000 -0.779 0.000 1.001 72 F HN 0.067 nan 8.300 nan 0.000 0.479 73 N N -0.645 118.151 118.700 0.159 0.000 2.188 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 73 N C 1.736 177.238 175.510 -0.014 0.000 1.018 73 N CA 1.437 54.528 53.050 0.068 0.000 0.858 73 N CB -1.003 37.568 38.487 0.140 0.000 0.989 73 N HN 0.484 nan 8.380 nan 0.000 0.426 74 Y N 1.792 122.051 120.300 -0.069 0.000 2.181 74 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 74 Y C 2.081 177.876 175.900 -0.176 0.000 1.146 74 Y CA 1.285 59.288 58.100 -0.161 0.000 1.164 74 Y CB -0.420 37.852 38.460 -0.313 0.000 0.982 74 Y HN -0.058 nan 8.280 nan 0.000 0.515 75 L N -0.430 120.599 121.223 -0.324 0.000 2.005 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 75 L C 2.568 179.172 176.870 -0.444 0.000 1.072 75 L CA 1.310 55.879 54.840 -0.452 0.000 0.744 75 L CB -0.805 40.997 42.059 -0.428 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.120 121.019 121.223 -0.540 0.000 2.129 76 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 76 L C 2.871 179.548 176.870 -0.322 0.000 1.087 76 L CA 1.599 56.173 54.840 -0.445 0.000 0.757 76 L CB -0.503 41.329 42.059 -0.379 0.000 0.896 76 L HN 0.465 nan 8.230 nan 0.000 0.434 77 S N -1.659 113.834 115.700 -0.346 0.000 2.440 77 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 77 S C 1.506 175.807 174.600 -0.498 0.000 1.010 77 S CA 1.288 59.255 58.200 -0.389 0.000 0.972 77 S CB -0.581 62.361 63.200 -0.430 0.000 0.774 77 S HN 0.559 nan 8.310 nan 0.000 0.501 78 H N 0.274 119.116 119.070 -0.380 0.000 2.544 78 H HA 0.377 4.933 4.556 -0.000 0.000 0.269 78 H C 0.177 175.342 175.328 -0.272 0.000 0.970 78 H CA -0.029 55.814 56.048 -0.341 0.000 1.219 78 H CB 0.054 29.547 29.762 -0.448 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 -0.171 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 62.263 61.300 -0.154 0.000 1.397 79 I CB 0.043 37.940 38.000 -0.172 0.000 1.399 79 I HN 0.623 nan 8.210 nan 0.000 0.537 80 G N 4.725 113.466 108.800 -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 0.885 116.545 115.700 -0.068 0.000 2.632 81 S HA 0.664 5.134 4.470 -0.000 0.000 0.267 81 S C -0.959 173.616 174.600 -0.042 0.000 1.276 81 S CA -0.395 57.779 58.200 -0.043 0.000 0.998 81 S CB 2.216 65.403 63.200 -0.020 0.000 0.953 81 S HN 0.005 nan 8.310 nan 0.000 0.547 82 P HA 0.089 nan 4.420 nan 0.000 0.229 82 P C 0.443 177.728 177.300 -0.025 0.000 1.160 82 P CA 0.675 63.762 63.100 -0.021 0.000 0.777 82 P CB -0.079 31.619 31.700 -0.004 0.000 0.814 83 N N -0.386 118.298 118.700 -0.026 0.000 2.373 83 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 83 N C 1.633 177.053 175.510 -0.151 0.000 1.082 83 N CA 0.585 53.608 53.050 -0.045 0.000 0.885 83 N CB -0.292 38.214 38.487 0.032 0.000 0.977 83 N HN 0.011 nan 8.380 nan 0.000 0.462 84 A N 1.450 124.173 122.820 -0.161 0.000 1.903 84 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 84 A C 2.317 179.763 177.584 -0.231 0.000 1.191 84 A CA 2.217 54.115 52.037 -0.232 0.000 0.638 84 A CB -0.742 18.153 19.000 -0.175 0.000 0.823 84 A HN 0.312 nan 8.150 nan 0.000 0.451 85 A N -0.592 122.137 122.820 -0.152 0.000 2.014 85 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 85 A C 1.797 179.307 177.584 -0.123 0.000 1.163 85 A CA 1.392 53.352 52.037 -0.129 0.000 0.652 85 A CB -0.474 18.476 19.000 -0.083 0.000 0.808 85 A HN 0.561 nan 8.150 nan 0.000 0.449 86 N N -0.160 118.472 118.700 -0.115 0.000 2.396 86 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 86 N C 1.390 176.819 175.510 -0.135 0.000 1.028 86 N CA 1.139 54.153 53.050 -0.061 0.000 0.893 86 N CB -0.303 38.199 38.487 0.024 0.000 0.967 86 N HN 0.559 nan 8.380 nan 0.000 0.440 87 M N -1.030 118.336 119.600 -0.391 0.000 2.561 87 M HA 0.175 4.655 4.480 -0.000 0.000 0.238 87 M C 0.880 177.004 176.300 -0.293 0.000 1.131 87 M CA 0.359 55.273 55.300 -0.644 0.000 1.046 87 M CB 0.460 32.419 32.600 -1.070 0.000 1.532 87 M HN 0.176 nan 8.290 nan 0.000 0.497 88 G N 1.369 110.037 108.800 -0.221 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 -0.472 44.526 45.100 -0.169 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.306 122.361 121.223 -0.280 0.000 2.343 89 L HA 0.825 5.165 4.340 -0.000 0.000 0.275 89 L C 0.620 177.374 176.870 -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 -0.337 0.000 1.203 89 L HN 0.502 nan 8.230 nan 0.000 0.440 90 T N 0.184 114.638 114.554 -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 -0.099 0.000 1.610 90 T CA -1.327 60.702 62.100 -0.119 0.000 1.126 90 T CB 1.604 70.424 68.868 -0.081 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 62.557 63.100 -0.044 0.000 0.790 91 P CB 0.778 32.455 31.700 -0.037 0.000 0.951 92 V N -0.126 119.823 119.914 0.060 0.000 3.048 92 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 92 V C -0.446 175.718 176.094 0.118 0.000 1.214 92 V CA -0.677 61.684 62.300 0.100 0.000 0.984 92 V CB 2.045 33.994 31.823 0.209 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.637 116.306 115.700 -0.052 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 -0.994 0.000 1.093 93 S CA 0.006 57.981 58.200 -0.375 0.000 1.017 93 S CB 1.937 65.005 63.200 -0.221 0.000 1.077 93 S HN 1.583 nan 8.310 nan 0.000 0.517 94 G N 0.404 108.099 108.800 -1.843 0.000 2.441 94 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 94 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 94 G C -2.448 171.357 174.900 -1.825 0.000 1.393 94 G CA -0.716 43.001 45.100 -2.305 0.000 0.796 94 G HN 0.487 nan 8.290 nan 0.000 0.494 95 Y N 0.179 120.035 120.300 -0.741 0.000 2.420 95 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 95 Y C 0.438 176.302 175.900 -0.060 0.000 1.094 95 Y CA -1.048 56.896 58.100 -0.260 0.000 1.126 95 Y CB 1.987 40.259 38.460 -0.314 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.513 122.312 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 96 N C -1.462 173.866 175.510 -0.303 0.000 0.979 96 N CA -0.311 52.767 53.050 0.047 0.000 0.930 96 N CB 1.339 40.002 38.487 0.294 0.000 1.172 96 N HN 0.540 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 -0.676 175.857 176.870 -0.562 0.000 1.036 97 L CA -0.642 53.877 54.840 -0.534 0.000 0.807 97 L CB 0.812 42.330 42.059 -0.902 0.000 1.231 97 L HN 0.295 nan 8.230 nan 0.000 0.438 98 F N -0.219 119.793 119.950 0.104 0.000 2.643 98 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 98 F C 0.826 176.814 175.800 0.313 0.000 1.096 98 F CA -0.863 57.271 58.000 0.223 0.000 0.953 98 F CB 1.787 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 0.425 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 0.198 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 -1.686 118.614 120.200 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 -0.189 0.000 1.079 100 E CA -1.025 55.384 56.400 0.014 0.000 0.840 100 E CB 0.643 30.329 29.700 -0.022 0.000 1.309 100 E HN -0.061 nan 8.360 nan 0.000 0.447 101 A N 0.766 123.345 122.820 -0.400 0.000 2.520 101 A HA 0.483 4.803 4.320 -0.000 0.000 0.235 101 A C -0.208 176.934 177.584 -0.736 0.000 1.065 101 A CA 0.021 51.456 52.037 -1.002 0.000 0.764 101 A CB 0.407 18.988 19.000 -0.699 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.228 122.601 119.914 -0.902 0.000 3.048 102 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 102 V C -2.400 173.601 176.094 -0.154 0.000 1.214 102 V CA -1.090 60.935 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 0.938 nan 8.190 nan 0.000 0.430 103 P HA 0.254 nan 4.420 nan 0.000 0.272 103 P C -0.975 176.362 177.300 0.063 0.000 1.223 103 P CA -0.293 62.810 63.100 0.004 0.000 0.784 103 P CB 0.456 32.132 31.700 -0.041 0.000 0.923 104 D N 2.563 122.928 120.400 -0.058 0.000 2.443 104 D HA 0.128 4.768 4.640 -0.000 0.000 0.239 104 D C -1.896 174.075 176.300 -0.549 0.000 1.136 104 D CA -0.589 53.176 54.000 -0.392 0.000 0.879 104 D CB -0.708 39.834 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 -0.906 0.000 1.223 105 P CA -0.288 62.176 63.100 -1.060 0.000 0.784 105 P CB 0.155 30.519 31.700 -2.228 0.000 0.923 106 Y N 0.440 120.405 120.300 -0.558 0.000 2.483 106 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 106 Y C 1.408 177.154 175.900 -0.257 0.000 1.143 106 Y CA 0.334 58.247 58.100 -0.313 0.000 1.289 106 Y CB -1.085 37.308 38.460 -0.111 0.000 0.983 106 Y HN 0.446 nan 8.280 nan 0.000 0.556 107 W N 2.987 123.864 121.300 -0.705 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 -0.452 0.000 1.288 107 W CA 0.162 57.181 57.345 -0.543 0.000 1.725 107 W CB -0.464 28.659 29.460 -0.561 0.000 1.103 107 W HN 0.237 nan 8.180 nan 0.000 0.670 108 K N 1.235 121.155 120.400 -0.800 0.000 2.144 108 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 108 K C 0.960 177.324 176.600 -0.394 0.000 1.047 108 K CA 2.294 57.980 56.287 -1.002 0.000 0.927 108 K CB -0.607 31.005 32.500 -1.480 0.000 0.716 108 K HN -0.071 nan 8.250 nan 0.000 0.454 109 D N 0.095 120.335 120.400 -0.267 0.000 2.349 109 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 109 D C 1.703 177.926 176.300 -0.128 0.000 1.016 109 D CA 0.701 54.615 54.000 -0.143 0.000 0.870 109 D CB 0.121 40.855 40.800 -0.109 0.000 0.917 109 D HN 0.406 nan 8.370 nan 0.000 0.524 110 M N 0.384 119.895 119.600 -0.148 0.000 2.325 110 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 110 M C 1.320 177.189 176.300 -0.719 0.000 1.094 110 M CA 0.418 55.525 55.300 -0.321 0.000 1.161 110 M CB 0.069 32.545 32.600 -0.206 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.213 119.831 119.914 -0.492 0.000 3.385 111 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 111 V C 0.017 176.023 176.094 -0.146 0.000 1.082 111 V CA -1.014 60.996 62.300 -0.483 0.000 1.085 111 V CB 0.383 32.197 31.823 -0.016 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.643 122.877 121.223 0.019 0.000 2.307 112 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 112 L C 1.326 178.279 176.870 0.138 0.000 1.051 112 L CA 0.055 54.950 54.840 0.091 0.000 0.804 112 L CB 1.017 43.153 42.059 0.127 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 0.134 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 0.026 175.052 174.900 0.209 0.000 1.024 113 G CA -0.009 45.189 45.100 0.163 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.507 114 F N 1.480 121.472 119.950 0.070 0.000 2.602 114 F HA 0.496 5.023 4.527 -0.000 0.000 0.367 114 F C 1.009 176.842 175.800 0.055 0.000 1.126 114 F CA 0.733 58.766 58.000 0.056 0.000 1.321 114 F CB 0.501 39.464 39.000 -0.063 0.000 1.094 114 F HN 0.692 nan 8.300 nan 0.000 0.594 115 R N 3.627 123.706 120.500 -0.702 0.000 2.753 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 115 R C -1.992 174.070 176.300 -0.398 0.000 1.034 115 R CA -1.306 54.588 56.100 -0.344 0.000 0.869 115 R CB 0.885 31.133 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.795 122.104 120.400 -0.152 0.000 2.218 116 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 116 K C -0.057 176.525 176.600 -0.031 0.000 1.022 116 K CA -0.620 55.630 56.287 -0.061 0.000 0.946 116 K CB 0.910 33.398 32.500 -0.021 0.000 1.000 116 K HN 0.316 nan 8.250 nan 0.000 0.468 117 L N 2.053 123.273 121.223 -0.005 0.000 2.467 117 L HA 0.059 4.399 4.340 -0.000 0.000 0.270 117 L C 1.125 178.013 176.870 0.030 0.000 1.205 117 L CA -0.054 54.822 54.840 0.060 0.000 0.828 117 L CB 0.244 42.385 42.059 0.137 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 1.604 70.480 68.868 0.012 0.000 1.092 118 T HN 0.310 nan 8.240 nan 0.000 0.543 119 P HA 0.020 nan 4.420 nan 0.000 0.217 119 P C 1.439 178.757 177.300 0.030 0.000 1.150 119 P CA 0.895 64.022 63.100 0.046 0.000 0.832 119 P CB 0.047 31.769 31.700 0.037 0.000 0.787 120 R N -0.110 120.398 120.500 0.013 0.000 2.115 120 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 120 R C 2.135 178.425 176.300 -0.016 0.000 1.111 120 R CA 1.088 57.184 56.100 -0.008 0.000 0.976 120 R CB -0.630 29.660 30.300 -0.017 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 1.033 121.245 120.200 0.020 0.000 2.047 121 E HA -0.134 4.216 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 0.965 57.394 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 1.433 122.736 121.223 0.133 0.000 2.187 122 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 122 L C 1.582 178.513 176.870 0.102 0.000 1.100 122 L CA 0.670 55.633 54.840 0.205 0.000 0.765 122 L CB -0.363 41.800 42.059 0.173 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.180 120.223 120.400 0.004 0.000 2.350 123 D HA -0.136 4.504 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 1.063 55.038 54.000 -0.043 0.000 0.894 123 D CB -0.015 40.758 40.800 -0.044 0.000 0.909 123 D HN 0.414 nan 8.370 nan 0.000 0.520 124 M N -0.813 118.579 119.600 -0.347 0.000 2.595 124 M HA 0.044 4.524 4.480 -0.000 0.000 0.248 124 M C -0.293 175.502 176.300 -0.843 0.000 1.119 124 M CA 0.576 55.473 55.300 -0.673 0.000 1.079 124 M CB 0.308 32.276 32.600 -1.054 0.000 1.472 124 M HN -0.162 nan 8.290 nan 0.000 0.501 125 F N -1.106 118.828 119.950 -0.028 0.000 2.931 125 F HA 0.346 4.873 4.527 -0.000 0.000 0.375 125 F C -2.086 173.782 175.800 0.114 0.000 1.243 125 F CA -2.338 55.687 58.000 0.041 0.000 1.206 125 F CB 0.139 39.152 39.000 0.021 0.000 1.643 125 F HN -0.170 nan 8.300 nan 0.000 0.593 126 P HA -0.164 nan 4.420 nan 0.000 0.216 126 P C 0.961 178.305 177.300 0.073 0.000 1.150 126 P CA 1.538 64.703 63.100 0.107 0.000 0.843 126 P CB 0.366 32.094 31.700 0.047 0.000 0.787 127 D N -2.424 118.001 120.400 0.041 0.000 2.317 127 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 127 D C 0.465 176.472 176.300 -0.488 0.000 0.966 127 D CA 0.788 54.639 54.000 -0.250 0.000 0.876 127 D CB -0.215 40.360 40.800 -0.375 0.000 0.927 127 D HN 0.266 nan 8.370 nan 0.000 0.519 128 Y N 0.042 120.394 120.300 0.086 0.000 2.374 128 Y HA 0.367 4.917 4.550 -0.000 0.000 0.322 128 Y C 1.693 177.661 175.900 0.113 0.000 1.275 128 Y CA -0.473 57.680 58.100 0.089 0.000 1.307 128 Y CB 0.982 39.468 38.460 0.044 0.000 1.282 128 Y HN -0.351 nan 8.280 nan 0.000 0.509 129 R N -0.018 120.647 120.500 0.275 0.000 2.539 129 R HA 0.176 4.515 4.340 -0.000 0.000 0.342 129 R C -1.419 175.067 176.300 0.309 0.000 0.941 129 R CA -0.211 56.024 56.100 0.225 0.000 1.146 129 R CB 0.831 31.222 30.300 0.151 0.000 1.541 129 R HN 0.675 nan 8.270 nan 0.000 0.525 130 Y N -0.510 119.901 120.300 0.185 0.000 2.592 130 Y HA 0.580 5.130 4.550 -0.000 0.000 0.334 130 Y C -0.920 175.092 175.900 0.186 0.000 1.136 130 Y CA -0.547 57.641 58.100 0.147 0.000 1.042 130 Y CB 2.139 40.647 38.460 0.080 0.000 1.325 130 Y HN 0.041 nan 8.280 nan 0.000 0.457 131 G N 1.344 109.861 108.800 -0.473 0.000 2.430 131 G HA2 0.459 4.419 3.960 -0.000 0.000 0.300 131 G HA3 0.459 4.419 3.960 -0.000 0.000 0.300 131 G C -2.443 172.316 174.900 -0.234 0.000 1.330 131 G CA -0.820 44.134 45.100 -0.244 0.000 0.813 131 G HN 0.527 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 2.096 121.997 119.950 -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 -0.159 0.000 1.103 133 F CA -0.666 57.228 58.000 -0.177 0.000 0.954 133 F CB 1.429 40.296 39.000 -0.221 0.000 1.267 133 F HN 0.507 nan 8.300 nan 0.000 0.444 134 N N 0.573 118.925 118.700 -0.580 0.000 3.322 134 N HA 0.484 5.224 4.740 -0.000 0.000 0.233 134 N C -1.852 173.519 175.510 -0.231 0.000 1.399 134 N CA -0.894 52.107 53.050 -0.083 0.000 0.894 134 N CB 1.840 40.483 38.487 0.259 0.000 1.440 134 N HN 0.564 nan 8.380 nan 0.000 0.503 135 T N -1.838 112.728 114.554 0.020 0.000 2.925 135 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 135 T C -0.371 174.438 174.700 0.180 0.000 1.021 135 T CA -0.159 61.965 62.100 0.040 0.000 1.042 135 T CB 1.583 70.488 68.868 0.062 0.000 1.037 135 T HN 0.716 nan 8.240 nan 0.000 0.481 136 S N 1.571 117.406 115.700 0.226 0.000 3.341 136 S HA 0.803 5.272 4.470 -0.000 0.000 0.326 136 S C -1.828 172.849 174.600 0.128 0.000 1.178 136 S CA -0.875 57.483 58.200 0.264 0.000 1.002 136 S CB 0.474 63.827 63.200 0.254 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.305 122.571 121.223 0.072 0.000 2.393 137 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 137 L C -1.106 175.742 176.870 -0.036 0.000 1.002 137 L CA -0.696 54.106 54.840 -0.064 0.000 0.818 137 L CB 1.946 43.853 42.059 -0.252 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.423 122.945 120.570 -0.080 0.000 2.437 138 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 138 I C -1.084 174.948 176.117 -0.142 0.000 0.984 138 I CA -0.628 60.617 61.300 -0.091 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 6.521 127.656 121.223 -0.147 0.000 2.529 139 L HA 0.356 4.695 4.340 -0.000 0.000 0.260 139 L C -0.576 176.197 176.870 -0.161 0.000 0.997 139 L CA -0.155 54.549 54.840 -0.226 0.000 0.885 139 L CB 1.173 43.070 42.059 -0.269 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.726 122.849 120.200 -0.128 0.000 2.299 140 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 140 E C 0.938 177.522 176.600 -0.026 0.000 1.043 140 E CA 0.510 56.862 56.400 -0.080 0.000 0.895 140 E CB 1.174 30.832 29.700 -0.070 0.000 1.011 140 E HN 0.862 nan 8.360 nan 0.000 0.432 141 G N 4.077 112.860 108.800 -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 -0.022 0.000 2.073 142 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 142 R C 2.465 178.773 176.300 0.014 0.000 1.134 142 R CA 1.785 57.869 56.100 -0.027 0.000 0.952 142 R CB -0.648 29.605 30.300 -0.078 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.911 119.502 120.400 0.022 0.000 2.057 143 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 143 K C 2.110 178.799 176.600 0.148 0.000 1.049 143 K CA 1.391 57.709 56.287 0.052 0.000 0.931 143 K CB -0.313 32.192 32.500 0.009 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.526 121.815 120.300 -0.019 0.000 2.224 144 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 144 Y C 1.649 177.623 175.900 0.122 0.000 1.146 144 Y CA 1.222 59.337 58.100 0.025 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 -0.339 120.917 121.223 0.055 0.000 2.046 145 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 145 L C 2.422 179.280 176.870 -0.019 0.000 1.077 145 L CA 1.637 56.459 54.840 -0.030 0.000 0.747 145 L CB -0.622 41.445 42.059 0.014 0.000 0.896 145 L HN 0.273 nan 8.230 nan 0.000 0.432 146 Q N -1.251 118.561 119.800 0.021 0.000 2.119 146 Q HA -0.248 4.092 4.340 -0.000 0.000 0.201 146 Q C 2.006 178.017 176.000 0.018 0.000 0.972 146 Q CA 1.799 57.595 55.803 -0.011 0.000 0.847 146 Q CB -0.313 28.428 28.738 0.005 0.000 0.903 146 Q HN 0.569 nan 8.270 nan 0.000 0.433 147 W N 1.705 122.948 121.300 -0.095 0.000 2.355 147 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 147 W C 1.657 178.105 176.519 -0.119 0.000 1.206 147 W CA 1.170 58.465 57.345 -0.082 0.000 1.284 147 W CB -0.208 29.240 29.460 -0.021 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.077 121.132 121.223 -0.024 0.000 2.079 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 148 L C 2.413 179.150 176.870 -0.222 0.000 1.081 148 L CA 1.828 56.533 54.840 -0.224 0.000 0.752 148 L CB -1.335 40.627 42.059 -0.162 0.000 0.896 148 L HN -0.040 nan 8.230 nan 0.000 0.433 149 T N -0.658 113.790 114.554 -0.177 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.725 176.254 174.700 -0.284 0.000 1.039 149 T CA 1.496 63.452 62.100 -0.241 0.000 1.142 149 T CB -0.158 68.487 68.868 -0.370 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.479 120.497 120.200 -0.303 0.000 2.072 150 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 150 E C 2.599 179.008 176.600 -0.318 0.000 0.985 150 E CA 0.715 56.940 56.400 -0.292 0.000 0.801 150 E CB -0.070 29.463 29.700 -0.279 0.000 0.750 150 E HN 0.120 nan 8.360 nan 0.000 0.452 151 R N 0.835 121.048 120.500 -0.478 0.000 2.083 151 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 151 R C 2.293 178.431 176.300 -0.270 0.000 1.137 151 R CA 1.067 56.895 56.100 -0.453 0.000 0.951 151 R CB -0.778 29.112 30.300 -0.683 0.000 0.851 151 R HN 0.194 nan 8.270 nan 0.000 0.434 152 L N -0.594 120.518 121.223 -0.186 0.000 2.017 152 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 152 L C 2.156 179.007 176.870 -0.032 0.000 1.073 152 L CA 1.721 56.510 54.840 -0.084 0.000 0.745 152 L CB -0.735 41.410 42.059 0.143 0.000 0.894 152 L HN 0.233 nan 8.230 nan 0.000 0.432 153 T N -0.247 114.316 114.554 0.015 0.000 2.720 153 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 153 T C 1.654 176.319 174.700 -0.059 0.000 1.037 153 T CA 1.799 63.902 62.100 0.005 0.000 1.144 153 T CB -0.244 68.559 68.868 -0.108 0.000 0.864 153 T HN 0.589 nan 8.240 nan 0.000 0.444 154 E N 1.051 121.189 120.200 -0.104 0.000 2.274 154 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 154 E C 1.897 178.452 176.600 -0.075 0.000 0.996 154 E CA 0.637 56.985 56.400 -0.087 0.000 0.840 154 E CB -0.170 29.472 29.700 -0.098 0.000 0.772 154 E HN 0.363 nan 8.360 nan 0.000 0.491 155 R N 0.223 120.643 120.500 -0.133 0.000 2.313 155 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 155 R C 0.952 177.199 176.300 -0.089 0.000 0.958 155 R CA 0.540 56.540 56.100 -0.167 0.000 1.047 155 R CB 0.354 30.348 30.300 -0.509 0.000 0.955 155 R HN 0.450 nan 8.270 nan 0.000 0.481 156 G N 0.758 109.527 108.800 -0.051 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 0.297 175.195 174.900 -0.004 0.000 0.979 156 G CA 0.005 45.107 45.100 0.003 0.000 0.641 156 G HN 0.150 nan 8.290 nan 0.000 0.530 157 V N 1.254 121.131 119.914 -0.062 0.000 2.740 157 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 157 V C 0.860 176.886 176.094 -0.114 0.000 1.054 157 V CA 0.417 62.650 62.300 -0.112 0.000 1.106 157 V CB 1.264 32.950 31.823 -0.227 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.965 124.266 120.400 -0.164 0.000 2.138 158 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 158 K C -1.231 175.125 176.600 -0.407 0.000 0.965 158 K CA -0.361 55.821 56.287 -0.175 0.000 0.868 158 K CB 1.509 33.961 32.500 -0.079 0.000 1.083 158 K HN 0.386 nan 8.250 nan 0.000 0.443 159 F N 1.864 121.546 119.950 -0.447 0.000 2.458 159 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 159 F C -0.313 175.134 175.800 -0.589 0.000 1.082 159 F CA -0.636 57.165 58.000 -0.331 0.000 0.995 159 F CB 0.894 39.660 39.000 -0.389 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.423 122.670 119.950 0.496 0.000 2.588 160 F HA 0.383 4.910 4.527 -0.000 0.000 0.314 160 F C -0.946 175.131 175.800 0.462 0.000 1.134 160 F CA -0.904 57.323 58.000 0.378 0.000 0.961 160 F CB 1.581 40.743 39.000 0.270 0.000 1.239 160 F HN 0.140 nan 8.300 nan 0.000 0.448 161 L N 4.928 126.470 121.223 0.532 0.000 2.295 161 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 161 L C -0.579 176.362 176.870 0.117 0.000 1.079 161 L CA 0.183 55.241 54.840 0.362 0.000 0.830 161 L CB -0.207 42.044 42.059 0.320 0.000 1.200 161 L HN 0.610 nan 8.230 nan 0.000 0.438 162 R N 4.149 124.650 120.500 0.001 0.000 2.515 162 R HA 0.264 4.604 4.340 -0.000 0.000 0.278 162 R C -1.113 175.102 176.300 -0.142 0.000 1.107 162 R CA -0.863 55.158 56.100 -0.131 0.000 0.945 162 R CB 1.802 31.892 30.300 -0.350 0.000 1.219 162 R HN 0.456 nan 8.270 nan 0.000 0.434 163 K N 3.012 123.322 120.400 -0.150 0.000 2.316 163 K HA 0.235 4.555 4.320 -0.000 0.000 0.289 163 K C -0.498 176.020 176.600 -0.136 0.000 1.070 163 K CA -0.324 55.873 56.287 -0.149 0.000 0.928 163 K CB 0.980 33.386 32.500 -0.156 0.000 1.039 163 K HN 0.246 nan 8.250 nan 0.000 0.480 164 V N 4.809 124.659 119.914 -0.106 0.000 2.530 164 V HA 0.005 4.125 4.120 -0.000 0.000 0.282 164 V C 1.363 177.379 176.094 -0.130 0.000 1.048 164 V CA 0.020 62.263 62.300 -0.095 0.000 0.997 164 V CB 1.236 33.043 31.823 -0.026 0.000 0.987 164 V HN 0.959 nan 8.190 nan 0.000 0.477 165 E N 3.480 123.600 120.200 -0.133 0.000 2.250 165 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 165 E C 0.537 177.034 176.600 -0.172 0.000 0.986 165 E CA 0.854 57.171 56.400 -0.138 0.000 0.849 165 E CB 0.530 30.162 29.700 -0.113 0.000 0.797 165 E HN 0.819 nan 8.360 nan 0.000 0.482 166 S N -2.016 113.566 115.700 -0.197 0.000 2.595 166 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 166 S C -0.035 174.426 174.600 -0.232 0.000 1.145 166 S CA -0.780 57.266 58.200 -0.256 0.000 0.825 166 S CB -0.032 63.084 63.200 -0.139 0.000 1.107 166 S HN 0.031 nan 8.310 nan 0.000 0.461 167 F N 1.128 121.070 119.950 -0.014 0.000 2.293 167 F HA 0.146 4.672 4.527 -0.000 0.000 0.300 167 F C 2.583 178.214 175.800 -0.282 0.000 1.086 167 F CA 1.306 59.283 58.000 -0.039 0.000 1.375 167 F CB -0.454 38.610 39.000 0.107 0.000 1.045 167 F HN 0.906 nan 8.300 nan 0.000 0.516 168 E N 0.828 120.825 120.200 -0.337 0.000 2.049 168 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 168 E C 2.257 178.587 176.600 -0.450 0.000 1.007 168 E CA 1.669 57.509 56.400 -0.932 0.000 0.809 168 E CB -0.256 29.063 29.700 -0.636 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 2.039 178.581 176.600 -0.098 0.000 1.000 169 E CA 1.715 58.028 56.400 -0.145 0.000 0.804 169 E CB 0.090 29.722 29.700 -0.113 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.885 120.767 119.914 -0.054 0.000 2.453 170 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 170 V C 2.429 178.517 176.094 -0.009 0.000 1.048 170 V CA 1.458 63.775 62.300 0.027 0.000 1.049 170 V CB -0.528 31.366 31.823 0.117 0.000 0.672 170 V HN 0.423 nan 8.190 nan 0.000 0.457 171 A N 0.350 123.124 122.820 -0.077 0.000 1.898 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 171 A C 2.370 179.922 177.584 -0.052 0.000 1.181 171 A CA 1.557 53.561 52.037 -0.055 0.000 0.620 171 A CB -0.469 18.469 19.000 -0.104 0.000 0.819 171 A HN 0.487 nan 8.150 nan 0.000 0.442 172 R N -0.758 119.678 120.500 -0.106 0.000 2.152 172 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 172 R C 1.903 178.182 176.300 -0.035 0.000 1.117 172 R CA 0.900 56.961 56.100 -0.065 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 -0.403 108.379 108.800 -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 0.812 175.711 174.900 -0.003 0.000 1.175 173 G CA 0.369 45.462 45.100 -0.012 0.000 0.812 173 G HN 0.449 nan 8.290 nan 0.000 0.523 174 G N -1.373 107.426 108.800 -0.002 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 0.515 175.419 174.900 0.007 0.000 0.981 174 G CA 0.190 45.293 45.100 0.005 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.118 122.942 122.820 0.007 0.000 2.454 175 A HA 0.555 4.875 4.320 -0.000 0.000 0.260 175 A C 1.206 178.800 177.584 0.017 0.000 1.106 175 A CA 0.693 52.732 52.037 0.004 0.000 0.780 175 A CB 0.341 19.340 19.000 -0.001 0.000 1.044 175 A HN 0.193 nan 8.150 nan 0.000 0.498 176 D N 1.109 121.519 120.400 0.017 0.000 2.162 176 D HA 0.071 4.711 4.640 -0.000 0.000 0.203 176 D C 0.321 176.633 176.300 0.021 0.000 0.967 176 D CA 1.411 55.422 54.000 0.018 0.000 0.840 176 D CB 0.110 40.918 40.800 0.013 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.649 120.585 119.914 0.035 0.000 2.971 177 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 177 V C -0.617 175.486 176.094 0.015 0.000 1.130 177 V CA -0.812 61.513 62.300 0.042 0.000 0.964 177 V CB 3.169 35.075 31.823 0.138 0.000 1.029 177 V HN -0.125 nan 8.190 nan 0.000 0.427 178 I N 3.998 124.562 120.570 -0.011 0.000 2.569 178 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 178 I C -1.057 175.033 176.117 -0.045 0.000 1.088 178 I CA -0.429 60.860 61.300 -0.019 0.000 1.047 178 I CB 2.269 40.272 38.000 0.005 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.873 125.430 120.570 -0.021 0.000 2.330 179 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 179 I C -0.201 175.958 176.117 0.070 0.000 1.001 179 I CA -0.511 60.783 61.300 -0.010 0.000 1.193 179 I CB 1.266 39.245 38.000 -0.035 0.000 1.345 179 I HN 0.492 nan 8.210 nan 0.000 0.461 180 N N 6.131 124.898 118.700 0.111 0.000 2.406 180 N HA 0.239 4.979 4.740 -0.000 0.000 0.251 180 N C -0.793 174.902 175.510 0.308 0.000 1.069 180 N CA -0.258 52.956 53.050 0.274 0.000 0.947 180 N CB 0.683 39.424 38.487 0.424 0.000 1.111 180 N HN 0.586 nan 8.380 nan 0.000 0.497 181 C N 2.592 122.043 119.300 0.251 0.000 2.955 181 C HA 0.187 4.647 4.460 -0.000 0.000 0.229 181 C C 1.587 176.724 174.990 0.245 0.000 1.842 181 C CA -0.518 58.655 59.018 0.258 0.000 1.539 181 C CB -1.315 26.535 27.740 0.182 0.000 2.869 181 C HN 0.827 nan 8.230 nan 0.000 0.503 182 T N -1.799 112.896 114.554 0.235 0.000 3.160 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 182 T C 1.380 176.260 174.700 0.301 0.000 1.147 182 T CA 0.917 63.160 62.100 0.239 0.000 1.064 182 T CB 0.054 69.026 68.868 0.173 0.000 0.949 182 T HN 1.048 nan 8.240 nan 0.000 0.526 183 G N 1.847 110.790 108.800 0.239 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 0.956 175.838 174.900 -0.030 0.000 1.277 183 G CA 1.373 46.567 45.100 0.158 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.135 116.600 119.914 -0.298 0.000 2.660 184 V HA -0.117 4.003 4.120 -0.000 0.000 0.257 184 V C 2.099 178.020 176.094 -0.288 0.000 1.088 184 V CA 2.656 64.710 62.300 -0.409 0.000 1.106 184 V CB -0.761 30.619 31.823 -0.739 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.211 121.576 121.300 0.108 0.000 3.256 185 W HA 0.497 5.157 4.660 -0.000 0.000 0.269 185 W C 2.363 178.844 176.519 -0.063 0.000 1.310 185 W CA 0.125 57.504 57.345 0.057 0.000 1.673 185 W CB -0.506 28.981 29.460 0.045 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.079 123.885 122.820 -0.022 0.000 2.024 186 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 186 A C 2.387 179.877 177.584 -0.156 0.000 1.164 186 A CA 2.019 53.911 52.037 -0.241 0.000 0.643 186 A CB -1.159 17.258 19.000 -0.971 0.000 0.806 186 A HN 0.270 nan 8.150 nan 0.000 0.451 187 G N -0.564 108.186 108.800 -0.082 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 1.463 176.356 174.900 -0.011 0.000 1.130 187 G CA 1.190 46.281 45.100 -0.014 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.796 120.703 119.914 -0.012 0.000 2.343 188 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 188 V C 2.759 178.798 176.094 -0.092 0.000 1.051 188 V CA 1.368 63.643 62.300 -0.042 0.000 1.036 188 V CB -0.260 31.547 31.823 -0.027 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.795 120.343 121.223 -0.142 0.000 2.478 189 L HA 0.115 4.454 4.340 -0.000 0.000 0.223 189 L C 0.955 177.733 176.870 -0.153 0.000 1.140 189 L CA 0.615 55.255 54.840 -0.334 0.000 0.842 189 L CB -0.009 41.635 42.059 -0.692 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.130 119.944 119.800 0.023 0.000 2.857 190 Q HA 0.187 4.527 4.340 -0.000 0.000 0.214 190 Q C -2.745 173.314 176.000 0.097 0.000 0.912 190 Q CA -1.219 54.670 55.803 0.143 0.000 1.183 190 Q CB 1.470 30.427 28.738 0.366 0.000 1.689 190 Q HN -0.187 nan 8.270 nan 0.000 0.565 191 P HA 0.073 nan 4.420 nan 0.000 0.264 191 P C -1.028 176.319 177.300 0.078 0.000 1.179 191 P CA 0.504 63.640 63.100 0.061 0.000 0.763 191 P CB 0.429 32.161 31.700 0.053 0.000 0.806 192 D N 3.198 123.646 120.400 0.080 0.000 2.452 192 D HA 0.169 4.808 4.640 -0.000 0.000 0.226 192 D C -2.281 174.074 176.300 0.092 0.000 1.366 192 D CA -1.748 52.313 54.000 0.101 0.000 0.986 192 D CB 1.122 42.024 40.800 0.169 0.000 1.420 192 D HN 0.025 nan 8.370 nan 0.000 0.583 193 P HA 0.105 nan 4.420 nan 0.000 0.229 193 P C 1.584 178.927 177.300 0.072 0.000 1.160 193 P CA 0.285 63.425 63.100 0.068 0.000 0.777 193 P CB 0.515 32.248 31.700 0.054 0.000 0.814 194 L N -1.720 119.549 121.223 0.077 0.000 2.313 194 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 194 L C 1.057 177.980 176.870 0.089 0.000 1.119 194 L CA -0.040 54.844 54.840 0.075 0.000 0.809 194 L CB -0.360 41.739 42.059 0.066 0.000 0.933 194 L HN 0.046 nan 8.230 nan 0.000 0.449 195 L N 0.789 122.078 121.223 0.110 0.000 2.331 195 L HA 0.244 4.583 4.340 -0.000 0.000 0.278 195 L C -0.405 176.511 176.870 0.076 0.000 1.106 195 L CA 0.639 55.546 54.840 0.112 0.000 0.824 195 L CB 0.741 42.891 42.059 0.152 0.000 1.142 195 L HN 0.101 nan 8.230 nan 0.000 0.443 196 Q N 5.986 125.801 119.800 0.025 0.000 2.418 196 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 196 Q C -2.641 173.234 176.000 -0.208 0.000 1.044 196 Q CA -1.856 53.920 55.803 -0.046 0.000 0.813 196 Q CB 2.785 31.521 28.738 -0.002 0.000 1.428 196 Q HN 0.431 nan 8.270 nan 0.000 0.402 197 P HA 0.093 nan 4.420 nan 0.000 0.281 197 P C -0.566 176.534 177.300 -0.334 0.000 1.252 197 P CA -0.059 62.623 63.100 -0.697 0.000 0.778 197 P CB 0.787 31.469 31.700 -1.697 0.000 0.895 198 G N 3.837 112.507 108.800 -0.216 0.000 3.005 198 G HA2 0.222 4.182 3.960 -0.000 0.000 0.342 198 G HA3 0.222 4.182 3.960 -0.000 0.000 0.342 198 G C 0.147 174.898 174.900 -0.248 0.000 1.101 198 G CA -0.541 44.428 45.100 -0.217 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 4.807 4.340 -0.000 0.000 0.270 199 R C 0.053 176.274 176.300 -0.131 0.000 1.061 199 R CA 0.333 56.418 56.100 -0.026 0.000 1.107 199 R CB 0.642 31.017 30.300 0.124 0.000 0.999 199 R HN 0.464 nan 8.270 nan 0.000 0.460 200 G N 2.798 111.492 108.800 -0.176 0.000 2.753 200 G HA2 0.220 4.180 3.960 -0.000 0.000 0.295 200 G HA3 0.220 4.180 3.960 -0.000 0.000 0.295 200 G C -1.536 173.311 174.900 -0.088 0.000 1.437 200 G CA -0.602 44.433 45.100 -0.108 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 -0.826 54.973 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 0.076 0.000 0.963 202 I CB 2.053 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 2.007 122.652 120.570 0.126 0.000 2.533 203 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 203 I C -0.611 175.609 176.117 0.173 0.000 1.056 203 I CA -0.713 60.675 61.300 0.146 0.000 1.057 203 I CB 2.223 40.311 38.000 0.147 0.000 1.240 203 I HN 0.520 nan 8.210 nan 0.000 0.423 204 K N 4.574 125.099 120.400 0.209 0.000 2.156 204 K HA 0.730 5.050 4.320 -0.000 0.000 0.271 204 K C -1.063 175.619 176.600 0.136 0.000 0.995 204 K CA -0.581 55.817 56.287 0.184 0.000 0.890 204 K CB 2.507 35.151 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.698 121.673 119.914 0.102 0.000 3.007 205 V HA 0.119 4.239 4.120 -0.000 0.000 0.311 205 V C -1.310 174.802 176.094 0.030 0.000 1.120 205 V CA -0.849 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 2.965 123.383 120.400 0.031 0.000 2.359 206 D HA 0.687 5.327 4.640 -0.000 0.000 0.230 206 D C -0.257 175.987 176.300 -0.093 0.000 1.118 206 D CA 0.103 54.097 54.000 -0.010 0.000 0.844 206 D CB 1.301 42.123 40.800 0.037 0.000 1.059 206 D HN 0.836 nan 8.370 nan 0.000 0.493 207 A N 4.832 127.475 122.820 -0.295 0.000 3.044 207 A HA 0.378 4.698 4.320 -0.000 0.000 0.289 207 A C -2.234 174.854 177.584 -0.826 0.000 1.236 207 A CA -0.853 50.655 52.037 -0.882 0.000 0.871 207 A CB 0.942 19.335 19.000 -1.011 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 1.156 178.412 177.300 -0.072 0.000 1.153 208 P CA 1.051 64.063 63.100 -0.147 0.000 0.777 208 P CB -0.226 31.496 31.700 0.037 0.000 0.794 209 W N -0.641 120.682 121.300 0.038 0.000 2.825 209 W HA 0.147 4.807 4.660 -0.000 0.000 0.243 209 W C -0.018 176.526 176.519 0.042 0.000 1.293 209 W CA -0.240 57.126 57.345 0.035 0.000 1.403 209 W CB -1.396 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 1.004 177.839 176.870 -0.058 0.000 1.073 210 L CA -0.341 54.390 54.840 -0.181 0.000 0.822 210 L CB 0.823 42.707 42.059 -0.291 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.367 121.787 120.400 0.033 0.000 2.353 211 K HA 0.259 4.579 4.320 -0.000 0.000 0.195 211 K C -0.076 176.553 176.600 0.048 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 0.920 119.658 118.700 0.063 0.000 2.265 212 N HA 0.272 5.012 4.740 -0.000 0.000 0.300 212 N C -0.550 174.990 175.510 0.050 0.000 1.148 212 N CA -0.658 52.398 53.050 0.010 0.000 0.772 212 N CB 1.401 39.917 38.487 0.049 0.000 1.434 212 N HN -0.099 nan 8.380 nan 0.000 0.481 213 F N -0.118 119.846 119.950 0.022 0.000 2.380 213 F HA 0.730 5.257 4.527 -0.000 0.000 0.325 213 F C -0.148 175.696 175.800 0.073 0.000 1.136 213 F CA -0.669 57.340 58.000 0.016 0.000 1.171 213 F CB 0.517 39.493 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.607 124.365 120.570 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 40.112 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 -0.331 0.000 1.042 215 I CA -0.330 60.939 61.300 -0.052 0.000 1.067 215 I CB 2.421 40.428 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.947 118.273 114.554 -0.380 0.000 2.922 216 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 216 T C -0.828 173.536 174.700 -0.559 0.000 1.005 216 T CA -0.335 61.470 62.100 -0.491 0.000 1.061 216 T CB 0.696 69.384 68.868 -0.300 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.502 217 H N 0.602 119.506 119.070 -0.277 0.000 2.679 217 H HA 0.507 5.063 4.556 -0.000 0.000 0.360 217 H C -1.023 174.319 175.328 0.023 0.000 1.105 217 H CA -0.754 55.199 56.048 -0.160 0.000 1.196 217 H CB 1.471 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 2.948 123.442 120.400 0.157 0.000 2.542 218 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 218 D C 0.591 176.952 176.300 0.101 0.000 1.222 218 D CA -0.417 53.660 54.000 0.129 0.000 0.895 218 D CB 1.281 42.131 40.800 0.083 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 0.112 0.000 2.083 219 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 219 L C 2.008 178.893 176.870 0.026 0.000 1.083 219 L CA 0.996 55.878 54.840 0.071 0.000 0.752 219 L CB -0.080 42.024 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 57.182 56.400 0.010 0.000 0.799 220 E CB -0.112 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 0.570 121.076 120.500 0.010 0.000 2.285 221 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 221 R C 0.130 176.417 176.300 -0.022 0.000 1.068 221 R CA 0.688 56.791 56.100 0.005 0.000 1.004 221 R CB -0.128 30.186 30.300 0.023 0.000 0.873 221 R HN 0.221 nan 8.270 nan 0.000 0.467 222 G N 0.486 109.255 108.800 -0.053 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 1.429 121.777 120.570 -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 -0.325 0.000 1.188 223 I CA 0.505 61.513 61.300 -0.487 0.000 1.427 223 I CB 0.047 37.581 38.000 -0.776 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 0.130 0.000 4.881 224 Y HA -0.281 4.269 4.550 -0.000 0.000 0.241 224 Y C 0.731 176.756 175.900 0.208 0.000 0.985 224 Y CA 0.360 58.633 58.100 0.289 0.000 1.976 224 Y CB -2.554 36.219 38.460 0.522 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.411 119.228 118.700 0.195 0.000 2.575 225 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 225 N C -0.185 175.369 175.510 0.074 0.000 1.202 225 N CA 0.638 53.763 53.050 0.126 0.000 0.945 225 N CB 1.054 39.592 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.265 116.009 115.700 0.073 0.000 2.547 226 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 226 S C -2.837 171.754 174.600 -0.016 0.000 1.150 226 S CA -1.060 57.157 58.200 0.029 0.000 0.850 226 S CB 1.361 64.578 63.200 0.029 0.000 1.118 226 S HN -0.110 nan 8.310 nan 0.000 0.461 227 P HA 0.260 nan 4.420 nan 0.000 0.265 227 P C -1.407 175.871 177.300 -0.036 0.000 1.187 227 P CA 0.347 63.383 63.100 -0.107 0.000 0.766 227 P CB -0.133 31.530 31.700 -0.061 0.000 0.820 228 Y N 0.358 120.627 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 228 Y C -1.557 174.322 175.900 -0.036 0.000 1.108 228 Y CA -1.823 56.242 58.100 -0.059 0.000 1.033 228 Y CB 0.815 39.239 38.460 -0.059 0.000 1.318 228 Y HN 0.178 nan 8.280 nan 0.000 0.459 229 I N 4.300 125.034 120.570 0.274 0.000 2.534 229 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 229 I C -1.192 175.033 176.117 0.181 0.000 1.077 229 I CA -0.798 60.609 61.300 0.179 0.000 1.051 229 I CB 2.210 40.263 38.000 0.087 0.000 1.234 229 I HN 0.635 nan 8.210 nan 0.000 0.425 230 I N 7.324 127.977 120.570 0.138 0.000 2.529 230 I HA 0.313 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 -1.795 59.559 61.300 0.090 0.000 1.062 230 I CB 2.494 40.485 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 63.127 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 0.654 109.438 108.800 -0.027 0.000 3.176 232 G HA2 0.374 4.334 3.960 -0.000 0.000 0.272 232 G HA3 0.374 4.334 3.960 -0.000 0.000 0.272 232 G C 0.561 175.438 174.900 -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 -0.071 4.269 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 1.432 56.246 54.840 -0.043 0.000 0.745 233 L CB -0.268 41.761 42.059 -0.050 0.000 0.892 233 L HN 0.497 nan 8.230 nan 0.000 0.431 234 Q N -1.343 118.437 119.800 -0.032 0.000 2.392 234 Q HA 0.317 4.657 4.340 -0.000 0.000 0.219 234 Q C 0.254 176.239 176.000 -0.025 0.000 0.895 234 Q CA 0.255 56.044 55.803 -0.024 0.000 0.929 234 Q CB 1.142 29.870 28.738 -0.016 0.000 1.077 234 Q HN 0.470 nan 8.270 nan 0.000 0.532 235 A N 0.068 122.871 122.820 -0.028 0.000 2.564 235 A HA 0.656 4.976 4.320 -0.000 0.000 0.288 235 A C -1.176 176.389 177.584 -0.032 0.000 1.164 235 A CA -0.553 51.468 52.037 -0.027 0.000 0.712 235 A CB 1.470 20.470 19.000 -0.000 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.777 120.670 119.914 -0.034 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 62.004 62.300 -0.027 0.000 0.908 236 V CB 1.622 33.396 31.823 -0.081 0.000 0.985 236 V HN 0.865 nan 8.190 nan 0.000 0.454 237 T N 6.220 120.800 114.554 0.042 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 0.796 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 3.268 124.544 121.223 0.088 0.000 2.325 238 L HA 0.831 5.171 4.340 -0.000 0.000 0.279 238 L C 0.750 177.561 176.870 -0.099 0.000 1.054 238 L CA 0.298 55.151 54.840 0.021 0.000 0.804 238 L CB 1.284 43.372 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.210 108.763 108.800 -0.412 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 -0.414 173.924 174.900 -0.937 0.000 1.341 239 G CA -0.042 44.593 45.100 -0.777 0.000 0.784 239 G HN 0.856 nan 8.290 nan 0.000 0.497 240 G N -0.986 107.354 108.800 -0.767 0.000 3.442 240 G HA2 0.503 4.463 3.960 -0.000 0.000 0.224 240 G HA3 0.503 4.463 3.960 -0.000 0.000 0.224 240 G C -0.097 174.768 174.900 -0.058 0.000 0.988 240 G CA 1.069 45.953 45.100 -0.360 0.000 1.133 240 G HN 1.801 nan 8.290 nan 0.000 0.659 241 T N -2.012 112.558 114.554 0.027 0.000 2.912 241 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 241 T C -1.642 173.188 174.700 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 2.050 122.054 119.950 0.091 0.000 2.831 242 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 242 F C -1.177 174.659 175.800 0.061 0.000 1.224 242 F CA -0.686 57.376 58.000 0.104 0.000 1.048 242 F CB 2.004 41.091 39.000 0.145 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.385 125.348 119.800 0.271 0.000 2.394 243 Q HA 0.502 4.842 4.340 -0.000 0.000 0.261 243 Q C -0.913 175.178 176.000 0.151 0.000 1.023 243 Q CA -0.893 55.030 55.803 0.200 0.000 0.720 243 Q CB 2.649 31.457 28.738 0.117 0.000 1.241 243 Q HN 0.399 nan 8.270 nan 0.000 0.483 244 V N 1.626 121.654 119.914 0.189 0.000 2.655 244 V HA 0.260 4.380 4.120 -0.000 0.000 0.300 244 V C 1.426 177.540 176.094 0.033 0.000 1.044 244 V CA 1.240 63.608 62.300 0.113 0.000 1.095 244 V CB 0.641 32.545 31.823 0.136 0.000 0.952 244 V HN 1.116 nan 8.190 nan 0.000 0.485 245 G N 3.694 112.463 108.800 -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 0.369 175.232 174.900 -0.063 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 0.019 118.677 118.700 -0.069 0.000 2.422 246 N HA 0.345 5.085 4.740 -0.000 0.000 0.264 246 N C 0.452 175.914 175.510 -0.081 0.000 1.063 246 N CA -0.657 52.404 53.050 0.017 0.000 0.959 246 N CB 0.354 38.894 38.487 0.089 0.000 1.087 246 N HN 0.317 nan 8.380 nan 0.000 0.483 247 W N 1.821 123.121 121.300 0.001 0.000 3.220 247 W HA 0.245 4.905 4.660 -0.000 0.000 0.328 247 W C -0.140 176.476 176.519 0.161 0.000 1.205 247 W CA -0.537 56.713 57.345 -0.158 0.000 1.773 247 W CB 0.130 29.453 29.460 -0.228 0.000 1.086 247 W HN 0.387 nan 8.180 nan 0.000 0.622 248 N N 1.385 120.345 118.700 0.432 0.000 2.497 248 N HA 0.011 4.751 4.740 -0.000 0.000 0.271 248 N C 0.937 176.733 175.510 0.478 0.000 1.142 248 N CA 0.170 53.450 53.050 0.383 0.000 0.965 248 N CB 0.602 39.228 38.487 0.231 0.000 1.077 248 N HN 0.398 nan 8.380 nan 0.000 0.462 249 E N 0.821 121.298 120.200 0.461 0.000 2.479 249 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 249 E C -0.042 176.643 176.600 0.142 0.000 1.049 249 E CA 0.070 56.664 56.400 0.323 0.000 0.870 249 E CB 0.250 30.224 29.700 0.458 0.000 0.944 249 E HN 0.363 nan 8.360 nan 0.000 0.492 250 I N 2.887 123.537 120.570 0.134 0.000 2.428 250 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 250 I C 0.310 176.455 176.117 0.046 0.000 1.019 250 I CA -0.748 60.599 61.300 0.078 0.000 1.351 250 I CB 0.550 38.595 38.000 0.076 0.000 1.412 250 I HN 0.041 nan 8.210 nan 0.000 0.513 251 N N 5.223 123.931 118.700 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 -0.077 52.973 53.050 0.000 0.000 0.948 251 N CB 0.526 38.989 38.487 -0.039 0.000 1.083 251 N HN 0.622 nan 8.380 nan 0.000 0.455 252 N N 0.377 119.093 118.700 0.027 0.000 2.361 252 N HA 0.276 5.016 4.740 -0.000 0.000 0.302 252 N C 0.760 176.294 175.510 0.040 0.000 1.074 252 N CA -0.795 52.273 53.050 0.030 0.000 0.850 252 N CB 1.648 40.163 38.487 0.045 0.000 1.228 252 N HN 0.496 nan 8.380 nan 0.000 0.491 253 I N 0.761 121.340 120.570 0.016 0.000 2.454 253 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 253 I C 1.656 177.831 176.117 0.097 0.000 1.156 253 I CA 1.291 62.605 61.300 0.024 0.000 1.433 253 I CB 0.001 37.989 38.000 -0.019 0.000 1.082 253 I HN 0.676 nan 8.210 nan 0.000 0.432 254 Q N 0.132 119.977 119.800 0.075 0.000 2.119 254 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 254 Q C 1.624 177.681 176.000 0.095 0.000 0.972 254 Q CA 1.544 57.396 55.803 0.082 0.000 0.847 254 Q CB -0.126 28.649 28.738 0.062 0.000 0.903 254 Q HN 0.518 nan 8.270 nan 0.000 0.433 255 D N -0.093 120.361 120.400 0.090 0.000 2.117 255 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 255 D C 1.720 178.078 176.300 0.096 0.000 0.987 255 D CA 1.269 55.315 54.000 0.078 0.000 0.829 255 D CB -0.287 40.551 40.800 0.063 0.000 0.961 255 D HN 0.365 nan 8.370 nan 0.000 0.460 256 H N 0.923 120.008 119.070 0.025 0.000 2.319 256 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 256 H C 1.677 177.056 175.328 0.086 0.000 1.092 256 H CA 2.008 58.077 56.048 0.034 0.000 1.302 256 H CB 0.054 29.809 29.762 -0.012 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.440 118.370 118.700 0.182 0.000 2.166 257 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 257 N C 2.157 177.720 175.510 0.088 0.000 1.019 257 N CA 1.853 54.986 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 -1.007 113.584 114.554 0.063 0.000 2.904 258 T HA 0.063 4.413 4.350 -0.000 0.000 0.267 258 T C 2.069 176.774 174.700 0.009 0.000 1.059 258 T CA 0.488 62.612 62.100 0.040 0.000 1.137 258 T CB -0.320 68.570 68.868 0.036 0.000 0.879 258 T HN 0.104 nan 8.240 nan 0.000 0.467 259 I N -0.568 119.997 120.570 -0.009 0.000 2.202 259 I HA -0.037 4.133 4.170 -0.000 0.000 0.242 259 I C 2.591 178.693 176.117 -0.025 0.000 1.091 259 I CA 1.331 62.602 61.300 -0.048 0.000 1.368 259 I CB -0.427 37.536 38.000 -0.062 0.000 1.058 259 I HN 0.430 nan 8.210 nan 0.000 0.410 260 W N 2.519 123.678 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 260 W C 2.157 178.616 176.519 -0.099 0.000 1.206 260 W CA 1.643 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 -0.370 119.830 120.200 0.001 0.000 2.150 261 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 261 E C 2.387 178.912 176.600 -0.126 0.000 0.985 261 E CA 1.117 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 -0.091 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 0.768 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 -0.342 118.854 119.300 -0.174 0.000 2.446 263 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 263 C C 3.001 177.839 174.990 -0.253 0.000 1.275 263 C CA 0.595 59.497 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 0.584 nan 8.230 nan 0.000 0.486 264 C N 0.774 119.810 119.300 -0.440 0.000 2.410 264 C HA -0.107 4.353 4.460 -0.000 0.000 0.281 264 C C 2.978 177.844 174.990 -0.207 0.000 1.318 264 C CA 1.308 60.052 59.018 -0.457 0.000 1.776 264 C CB -1.554 25.734 27.740 -0.752 0.000 1.942 264 C HN 0.645 nan 8.230 nan 0.000 0.508 265 R N -0.381 120.037 120.500 -0.135 0.000 2.100 265 R HA -0.019 4.321 4.340 -0.000 0.000 0.220 265 R C 2.081 178.380 176.300 -0.000 0.000 1.091 265 R CA 1.003 57.073 56.100 -0.050 0.000 0.986 265 R CB -0.400 29.886 30.300 -0.023 0.000 0.888 265 R HN 0.471 nan 8.270 nan 0.000 0.444 266 L N 0.780 122.008 121.223 0.007 0.000 2.201 266 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 266 L C -0.148 176.762 176.870 0.067 0.000 1.105 266 L CA 1.634 56.517 54.840 0.072 0.000 0.775 266 L CB 0.172 42.254 42.059 0.038 0.000 0.913 266 L HN 0.040 nan 8.230 nan 0.000 0.440 267 E N -1.314 118.891 120.200 0.009 0.000 2.768 267 E HA 0.256 4.606 4.350 -0.000 0.000 0.290 267 E C -2.168 174.433 176.600 0.000 0.000 1.100 267 E CA -2.074 54.347 56.400 0.035 0.000 0.768 267 E CB 1.229 30.955 29.700 0.043 0.000 1.501 267 E HN 0.010 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 1.265 64.358 63.100 -0.011 0.000 0.795 268 P CB 0.112 31.808 31.700 -0.008 0.000 0.775 269 T N -3.647 110.961 114.554 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 0.492 62.676 62.100 0.140 0.000 1.090 269 T CB -1.232 67.746 68.868 0.184 0.000 0.922 269 T HN 0.062 nan 8.240 nan 0.000 0.521 270 L N 0.810 122.146 121.223 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 0.184 0.000 1.133 270 L CA 1.224 56.148 54.840 0.140 0.000 0.798 270 L CB -0.617 41.319 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.606 121.087 120.400 0.134 0.000 2.107 271 K HA -0.253 4.067 4.320 -0.000 0.000 0.211 271 K C 0.898 177.643 176.600 0.242 0.000 1.049 271 K CA 2.130 58.522 56.287 0.175 0.000 0.927 271 K CB -0.072 32.482 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.267 120.808 120.400 0.236 0.000 2.340 272 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 272 D C -0.018 176.506 176.300 0.373 0.000 1.081 272 D CA 0.203 54.344 54.000 0.235 0.000 0.842 272 D CB 0.478 41.336 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.120 124.215 122.820 0.458 0.000 2.425 273 A HA 0.201 4.521 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 -0.140 52.134 52.037 0.394 0.000 0.781 273 A CB 0.568 19.767 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.937 122.452 120.400 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 1.224 33.779 32.500 0.092 0.000 1.062 274 K HN 0.608 nan 8.250 nan 0.000 0.465 275 I N 3.679 124.267 120.570 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 1.150 39.098 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.135 123.074 119.914 0.042 0.000 3.565 276 V HA 0.589 4.709 4.120 -0.000 0.000 0.260 276 V C 0.625 176.733 176.094 0.024 0.000 1.231 276 V CA 0.689 63.013 62.300 0.040 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 -1.926 172.780 174.900 -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 -0.738 119.010 120.200 -0.754 0.000 2.340 278 E HA 0.631 4.981 4.350 -0.000 0.000 0.273 278 E C -1.719 174.363 176.600 -0.864 0.000 0.891 278 E CA -0.663 55.438 56.400 -0.498 0.000 0.757 278 E CB 2.906 32.495 29.700 -0.186 0.000 1.231 278 E HN 0.485 nan 8.360 nan 0.000 0.439 279 Y N -0.653 119.645 120.300 -0.003 0.000 2.638 279 Y HA 0.456 5.006 4.550 -0.000 0.000 0.335 279 Y C 0.033 175.903 175.900 -0.051 0.000 1.155 279 Y CA -0.862 57.224 58.100 -0.023 0.000 1.046 279 Y CB 2.321 40.763 38.460 -0.031 0.000 1.303 279 Y HN 0.541 nan 8.280 nan 0.000 0.460 280 T N -1.205 113.390 114.554 0.067 0.000 2.896 280 T HA 0.947 5.297 4.350 -0.000 0.000 0.297 280 T C -0.556 174.013 174.700 -0.217 0.000 1.108 280 T CA -0.411 61.638 62.100 -0.086 0.000 1.004 280 T CB 2.065 70.852 68.868 -0.135 0.000 1.159 280 T HN 1.280 nan 8.240 nan 0.000 0.499 281 G N 0.595 109.147 108.800 -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 -1.994 172.467 174.900 -0.732 0.000 1.437 281 G CA -0.899 43.878 45.100 -0.538 0.000 0.798 281 G HN 0.578 nan 8.290 nan 0.000 0.488 282 F N 0.896 120.751 119.950 -0.159 0.000 2.361 282 F HA 0.562 5.089 4.527 -0.000 0.000 0.364 282 F C 1.010 176.612 175.800 -0.331 0.000 1.117 282 F CA -0.851 56.953 58.000 -0.326 0.000 1.071 282 F CB 1.589 40.282 39.000 -0.511 0.000 1.188 282 F HN 0.099 nan 8.300 nan 0.000 0.464 283 R N 4.364 124.754 120.500 -0.184 0.000 2.537 283 R HA 0.184 4.524 4.340 -0.000 0.000 0.280 283 R C -2.339 173.873 176.300 -0.147 0.000 1.058 283 R CA -1.342 54.651 56.100 -0.178 0.000 1.057 283 R CB 0.214 30.347 30.300 -0.278 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.045 nan 4.420 nan 0.000 0.256 284 P C -0.597 176.694 177.300 -0.016 0.000 1.689 284 P CA -0.121 62.929 63.100 -0.084 0.000 1.124 284 P CB 0.512 32.206 31.700 -0.011 0.000 1.766 285 V N 4.956 124.871 119.914 0.001 0.000 2.637 285 V HA 0.250 4.370 4.120 -0.000 0.000 0.296 285 V C 0.952 177.104 176.094 0.097 0.000 1.046 285 V CA 0.417 62.779 62.300 0.102 0.000 1.066 285 V CB 0.066 31.979 31.823 0.149 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 0.125 0.000 2.664 286 R HA 0.332 4.672 4.340 -0.000 0.000 0.266 286 R C -2.434 173.944 176.300 0.128 0.000 1.046 286 R CA -1.080 55.081 56.100 0.102 0.000 0.885 286 R CB 2.014 32.353 30.300 0.066 0.000 1.254 286 R HN 0.403 nan 8.270 nan 0.000 0.465 287 P HA -0.098 nan 4.420 nan 0.000 0.222 287 P C -0.927 176.440 177.300 0.113 0.000 1.147 287 P CA 0.899 64.063 63.100 0.107 0.000 0.790 287 P CB 0.228 31.968 31.700 0.067 0.000 0.780 288 Q N -3.014 116.839 119.800 0.088 0.000 2.545 288 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 288 Q C -1.258 174.759 176.000 0.028 0.000 0.975 288 Q CA -0.959 54.897 55.803 0.087 0.000 0.876 288 Q CB 1.082 29.852 28.738 0.054 0.000 1.472 288 Q HN -0.363 nan 8.270 nan 0.000 0.389 289 V N 1.810 121.759 119.914 0.058 0.000 2.694 289 V HA 0.020 4.140 4.120 -0.000 0.000 0.306 289 V C 0.502 176.512 176.094 -0.141 0.000 1.054 289 V CA 0.370 62.604 62.300 -0.110 0.000 1.161 289 V CB 0.500 32.332 31.823 0.016 0.000 0.916 289 V HN 0.691 nan 8.190 nan 0.000 0.490 290 R N 4.757 125.029 120.500 -0.379 0.000 2.196 290 R HA 0.539 4.879 4.340 -0.000 0.000 0.340 290 R C -1.218 174.916 176.300 -0.277 0.000 1.043 290 R CA -0.614 55.247 56.100 -0.399 0.000 0.883 290 R CB 0.566 30.373 30.300 -0.821 0.000 1.078 290 R HN 0.508 nan 8.270 nan 0.000 0.462 291 L N 4.957 126.141 121.223 -0.065 0.000 2.518 291 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 291 L C -1.729 175.180 176.870 0.066 0.000 0.982 291 L CA -0.128 54.717 54.840 0.008 0.000 0.873 291 L CB 1.281 43.330 42.059 -0.017 0.000 1.198 291 L HN 0.876 nan 8.230 nan 0.000 0.427 292 E N 3.032 123.289 120.200 0.094 0.000 2.396 292 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 292 E C -1.566 175.098 176.600 0.108 0.000 1.065 292 E CA -1.103 55.356 56.400 0.098 0.000 0.831 292 E CB 1.345 31.103 29.700 0.097 0.000 1.272 292 E HN 0.570 nan 8.360 nan 0.000 0.443 293 R N 0.986 121.519 120.500 0.055 0.000 2.459 293 R HA 0.385 4.725 4.340 -0.000 0.000 0.281 293 R C -0.808 175.503 176.300 0.018 0.000 1.050 293 R CA -0.154 55.951 56.100 0.007 0.000 1.055 293 R CB 1.199 31.497 30.300 -0.003 0.000 1.045 293 R HN 0.707 nan 8.270 nan 0.000 0.495 294 E N 2.385 122.566 120.200 -0.032 0.000 2.335 294 E HA 0.124 4.474 4.350 -0.000 0.000 0.280 294 E C -1.527 175.035 176.600 -0.063 0.000 0.918 294 E CA -0.598 55.795 56.400 -0.012 0.000 0.765 294 E CB 1.638 31.373 29.700 0.058 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.903 122.671 119.800 -0.052 0.000 2.214 295 Q HA 0.595 4.935 4.340 -0.000 0.000 0.251 295 Q C -0.561 175.381 176.000 -0.095 0.000 0.936 295 Q CA -0.705 55.057 55.803 -0.069 0.000 0.894 295 Q CB 1.917 30.619 28.738 -0.059 0.000 1.252 295 Q HN 0.429 nan 8.270 nan 0.000 0.448 296 L N 1.794 122.949 121.223 -0.112 0.000 2.470 296 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 296 L C -0.693 175.986 176.870 -0.318 0.000 0.964 296 L CA -0.644 54.050 54.840 -0.244 0.000 0.839 296 L CB 2.112 44.050 42.059 -0.202 0.000 1.276 296 L HN 0.465 nan 8.230 nan 0.000 0.403 297 R N 3.030 123.273 120.500 -0.428 0.000 2.265 297 R HA 0.494 4.834 4.340 -0.000 0.000 0.314 297 R C -1.371 174.591 176.300 -0.564 0.000 1.053 297 R CA -0.184 55.722 56.100 -0.323 0.000 0.931 297 R CB 0.833 31.009 30.300 -0.207 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 0.016 0.000 2.824 298 F HA 0.276 4.803 4.527 -0.000 0.000 0.375 298 F C 1.077 176.886 175.800 0.015 0.000 1.190 298 F CA -0.190 57.824 58.000 0.023 0.000 1.180 298 F CB 1.436 40.455 39.000 0.032 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.522 110.395 108.800 0.122 0.000 3.274 299 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G C 0.852 175.775 174.900 0.038 0.000 1.295 299 G CA 0.409 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 1.335 117.063 115.700 0.047 0.000 2.506 300 S HA 0.588 5.057 4.470 -0.000 0.000 0.245 300 S C 0.051 174.673 174.600 0.036 0.000 1.088 300 S CA 0.747 58.964 58.200 0.029 0.000 1.099 300 S CB 0.306 63.520 63.200 0.022 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.282 117.016 115.700 0.056 0.000 2.677 301 S HA 0.488 4.957 4.470 -0.000 0.000 0.283 301 S C -1.088 173.547 174.600 0.058 0.000 1.159 301 S CA -1.025 57.214 58.200 0.065 0.000 1.001 301 S CB 0.872 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 2.132 120.844 118.700 0.021 0.000 2.499 302 N HA 0.561 5.300 4.740 -0.000 0.000 0.281 302 N C -0.826 174.701 175.510 0.029 0.000 1.098 302 N CA -0.016 53.032 53.050 -0.005 0.000 0.979 302 N CB 1.541 40.013 38.487 -0.024 0.000 1.121 302 N HN 0.723 nan 8.380 nan 0.000 0.466 303 T N 1.350 115.928 114.554 0.041 0.000 2.991 303 T HA 0.219 4.569 4.350 -0.000 0.000 0.303 303 T C -0.505 174.199 174.700 0.007 0.000 1.015 303 T CA -0.754 61.382 62.100 0.061 0.000 1.007 303 T CB 1.806 70.772 68.868 0.163 0.000 1.034 303 T HN 0.217 nan 8.240 nan 0.000 0.446 304 E N 1.778 121.964 120.200 -0.023 0.000 2.343 304 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 304 E C -0.492 176.049 176.600 -0.098 0.000 1.047 304 E CA -0.394 55.971 56.400 -0.059 0.000 0.874 304 E CB 1.790 31.459 29.700 -0.051 0.000 1.033 304 E HN 0.295 nan 8.360 nan 0.000 0.409 305 V N 3.480 123.289 119.914 -0.176 0.000 2.760 305 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 305 V C -0.260 175.639 176.094 -0.324 0.000 1.077 305 V CA -0.666 61.441 62.300 -0.321 0.000 0.910 305 V CB 1.907 33.388 31.823 -0.570 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.444 123.839 120.570 -0.291 0.000 2.478 306 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 306 I C -0.763 175.235 176.117 -0.197 0.000 1.042 306 I CA -0.542 60.647 61.300 -0.185 0.000 1.067 306 I CB 1.917 39.887 38.000 -0.050 0.000 1.233 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 H N 4.537 123.640 119.070 0.055 0.000 2.481 307 H HA 0.419 4.975 4.556 -0.000 0.000 0.339 307 H C -0.156 175.216 175.328 0.073 0.000 1.131 307 H CA -0.368 55.758 56.048 0.131 0.000 1.301 307 H CB 0.987 30.821 29.762 0.120 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.435 121.323 118.700 0.314 0.000 2.793 308 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 308 N C -2.026 173.707 175.510 0.373 0.000 1.308 308 N CA -0.574 52.598 53.050 0.203 0.000 0.781 308 N CB 0.239 38.824 38.487 0.163 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.800 119.563 120.300 0.105 0.000 2.713 309 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 309 Y C 0.582 176.338 175.900 -0.240 0.000 1.222 309 Y CA -0.684 57.450 58.100 0.057 0.000 1.061 309 Y CB 0.731 39.270 38.460 0.131 0.000 1.314 309 Y HN 0.299 nan 8.280 nan 0.000 0.453 310 G N 0.678 109.503 108.800 0.042 0.000 2.141 310 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.195 310 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.195 310 G C -0.271 174.450 174.900 -0.299 0.000 1.012 310 G CA 0.193 45.237 45.100 -0.094 0.000 0.696 310 G HN 1.093 nan 8.290 nan 0.000 0.508 311 H N 0.319 119.320 119.070 -0.115 0.000 2.556 311 H HA 0.412 4.968 4.556 -0.000 0.000 0.268 311 H C 2.240 177.076 175.328 -0.820 0.000 0.996 311 H CA 1.259 57.040 56.048 -0.444 0.000 1.157 311 H CB 0.006 29.596 29.762 -0.287 0.000 1.355 311 H HN 1.244 nan 8.280 nan 0.000 0.597 312 G N 0.648 109.275 108.800 -0.288 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 1.382 176.235 174.900 -0.078 0.000 1.301 312 G CA 0.170 45.211 45.100 -0.097 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.579 108.374 108.800 0.255 0.000 3.332 313 G HA2 0.436 4.396 3.960 -0.000 0.000 0.242 313 G HA3 0.436 4.396 3.960 -0.000 0.000 0.242 313 G C 0.522 175.538 174.900 0.194 0.000 1.276 313 G CA 1.351 46.662 45.100 0.351 0.000 0.988 313 G HN 1.527 nan 8.290 nan 0.000 0.517 314 Y N -4.401 115.880 120.300 -0.033 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 -0.060 0.000 1.124 314 Y CA -0.877 57.133 58.100 -0.151 0.000 1.203 314 Y CB -0.123 38.134 38.460 -0.338 0.000 1.269 314 Y HN -0.077 nan 8.280 nan 0.000 0.586 315 G N 1.732 110.476 108.800 -0.092 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 1.329 176.244 174.900 0.026 0.000 1.146 315 G CA 1.388 46.446 45.100 -0.071 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.286 121.522 121.223 0.021 0.000 2.056 316 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 316 L C 3.121 180.128 176.870 0.228 0.000 1.078 316 L CA 1.428 56.319 54.840 0.086 0.000 0.749 316 L CB -0.765 41.290 42.059 -0.007 0.000 0.901 316 L HN 0.130 nan 8.230 nan 0.000 0.433 317 T N -0.379 114.172 114.554 -0.004 0.000 2.897 317 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 317 T C 1.610 176.320 174.700 0.016 0.000 1.084 317 T CA 1.373 63.292 62.100 -0.301 0.000 1.123 317 T CB 0.039 68.477 68.868 -0.716 0.000 0.865 317 T HN 0.287 nan 8.240 nan 0.000 0.496 318 I N 0.283 120.972 120.570 0.200 0.000 4.442 318 I HA 0.083 4.253 4.170 -0.000 0.000 0.331 318 I C 2.113 178.346 176.117 0.194 0.000 1.364 318 I CA -0.169 61.296 61.300 0.274 0.000 1.207 318 I CB 0.203 38.430 38.000 0.378 0.000 1.298 318 I HN 0.297 nan 8.210 nan 0.000 0.463 319 H N 0.447 119.591 119.070 0.123 0.000 2.394 319 H HA -0.318 4.238 4.556 -0.000 0.000 0.297 319 H C 1.796 177.191 175.328 0.111 0.000 1.113 319 H CA 1.938 58.016 56.048 0.050 0.000 1.277 319 H CB -0.956 28.876 29.762 0.117 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.707 123.560 121.300 -0.744 0.000 2.418 320 W HA -0.054 4.606 4.660 -0.000 0.000 0.292 320 W C 2.515 178.865 176.519 -0.282 0.000 1.213 320 W CA 1.412 58.434 57.345 -0.538 0.000 1.283 320 W CB -0.294 28.770 29.460 -0.661 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.358 109.095 108.800 -0.104 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 1.450 175.935 174.900 -0.691 0.000 1.158 321 G CA 1.460 46.460 45.100 -0.168 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.994 119.871 119.300 -0.705 0.000 2.429 322 C HA 0.197 4.657 4.460 -0.000 0.000 0.277 322 C C 3.536 178.204 174.990 -0.537 0.000 1.262 322 C CA 0.667 59.204 59.018 -0.802 0.000 1.733 322 C CB -1.025 26.451 27.740 -0.440 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.593 123.125 122.820 -0.481 0.000 1.940 323 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 323 A C 2.140 179.397 177.584 -0.545 0.000 1.176 323 A CA 1.535 53.283 52.037 -0.481 0.000 0.631 323 A CB -0.611 18.027 19.000 -0.603 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.202 119.615 121.223 -0.677 0.000 2.056 324 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 324 L C 2.679 179.394 176.870 -0.258 0.000 1.078 324 L CA 1.743 56.297 54.840 -0.477 0.000 0.749 324 L CB -0.515 41.294 42.059 -0.416 0.000 0.901 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 E N 0.244 120.268 120.200 -0.294 0.000 2.085 325 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 325 E C 2.096 178.634 176.600 -0.103 0.000 0.994 325 E CA 1.322 57.631 56.400 -0.153 0.000 0.801 325 E CB -0.166 29.371 29.700 -0.271 0.000 0.743 325 E HN 0.181 nan 8.360 nan 0.000 0.453 326 V N 0.733 120.549 119.914 -0.162 0.000 2.407 326 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 326 V C 2.340 178.437 176.094 0.006 0.000 1.055 326 V CA 1.767 64.021 62.300 -0.075 0.000 1.049 326 V CB -0.958 30.801 31.823 -0.106 0.000 0.662 326 V HN 0.454 nan 8.190 nan 0.000 0.455 327 A N -0.190 122.619 122.820 -0.018 0.000 1.940 327 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 327 A C 2.341 180.087 177.584 0.270 0.000 1.176 327 A CA 2.285 54.413 52.037 0.152 0.000 0.631 327 A CB -0.483 18.552 19.000 0.059 0.000 0.814 327 A HN 0.560 nan 8.150 nan 0.000 0.446 328 K N -0.191 120.288 120.400 0.131 0.000 2.026 328 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 328 K C 1.879 178.547 176.600 0.113 0.000 1.048 328 K CA 1.500 57.864 56.287 0.128 0.000 0.929 328 K CB -0.338 32.209 32.500 0.077 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.139 121.415 121.223 0.089 0.000 2.083 329 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 329 L C 2.463 179.368 176.870 0.059 0.000 1.083 329 L CA 1.036 55.913 54.840 0.061 0.000 0.752 329 L CB -0.522 41.568 42.059 0.051 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.214 121.123 119.950 -0.067 0.000 2.216 330 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 330 F C 2.190 177.854 175.800 -0.227 0.000 1.085 330 F CA 1.252 59.159 58.000 -0.155 0.000 1.326 330 F CB -0.483 38.411 39.000 -0.177 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.384 109.159 108.800 -0.043 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 0.888 45.934 45.100 -0.091 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.058 120.286 120.400 -0.093 0.000 2.063 332 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 332 K C 2.543 179.046 176.600 -0.161 0.000 1.048 332 K CA 1.141 57.372 56.287 -0.093 0.000 0.928 332 K CB -0.437 32.033 32.500 -0.050 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.065 121.843 119.914 -0.227 0.000 2.469 333 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 333 V C 2.158 178.049 176.094 -0.338 0.000 1.064 333 V CA 1.580 63.719 62.300 -0.269 0.000 1.066 333 V CB -0.433 31.191 31.823 -0.331 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.215 121.161 121.223 -0.462 0.000 2.109 334 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 334 L C 2.691 179.431 176.870 -0.216 0.000 1.086 334 L CA 1.819 56.417 54.840 -0.403 0.000 0.760 334 L CB -0.680 41.088 42.059 -0.485 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.450 120.552 120.200 -0.162 0.000 2.208 335 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 335 E C 1.542 178.091 176.600 -0.085 0.000 0.988 335 E CA 0.931 57.275 56.400 -0.095 0.000 0.828 335 E CB -0.144 29.521 29.700 -0.058 0.000 0.763 335 E HN 0.566 nan 8.360 nan 0.000 0.478 336 E N 1.111 121.250 120.200 -0.101 0.000 2.072 336 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 336 E C 2.038 178.589 176.600 -0.081 0.000 0.982 336 E CA 0.599 56.950 56.400 -0.080 0.000 0.803 336 E CB -0.070 29.581 29.700 -0.082 0.000 0.755 336 E HN 0.216 nan 8.360 nan 0.000 0.453 337 R N 0.912 121.347 120.500 -0.108 0.000 2.339 337 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 337 R C -0.028 176.224 176.300 -0.080 0.000 1.018 337 R CA 0.097 56.139 56.100 -0.096 0.000 1.036 337 R CB -0.157 30.070 30.300 -0.122 0.000 0.899 337 R HN 0.142 nan 8.270 nan 0.000 0.473 338 N N 0.717 119.372 118.700 -0.075 0.000 2.754 338 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 338 N C -0.474 175.003 175.510 -0.055 0.000 1.093 338 N CA 1.307 54.324 53.050 -0.055 0.000 0.699 338 N CB -1.205 37.258 38.487 -0.039 0.000 1.016 338 N HN 0.245 nan 8.380 nan 0.000 0.552 339 L N 0.000 121.176 121.223 -0.078 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 339 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502