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 1dao_1_A 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 R N 3.358 123.864 120.500 0.010 0.000 2.196 2 R HA 0.608 4.948 4.340 -0.000 0.000 0.340 2 R C -1.062 175.228 176.300 -0.016 0.000 1.043 2 R CA -0.629 55.464 56.100 -0.012 0.000 0.883 2 R CB 1.050 31.335 30.300 -0.026 0.000 1.078 2 R HN 0.434 nan 8.270 nan 0.000 0.462 3 V N 3.865 123.758 119.914 -0.036 0.000 2.547 3 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 3 V C -0.087 175.922 176.094 -0.142 0.000 1.040 3 V CA -0.792 61.474 62.300 -0.057 0.000 0.913 3 V CB 2.167 33.946 31.823 -0.073 0.000 0.992 3 V HN 0.422 nan 8.190 nan 0.000 0.449 4 V N 4.662 124.483 119.914 -0.156 0.000 2.525 4 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 4 V C -0.474 175.511 176.094 -0.181 0.000 1.034 4 V CA -0.548 61.593 62.300 -0.264 0.000 0.863 4 V CB 2.157 33.778 31.823 -0.337 0.000 0.999 4 V HN 0.609 nan 8.190 nan 0.000 0.423 5 V N 6.390 126.185 119.914 -0.198 0.000 2.394 5 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 5 V C -0.037 176.021 176.094 -0.061 0.000 1.031 5 V CA -0.382 61.853 62.300 -0.107 0.000 0.881 5 V CB 1.652 33.403 31.823 -0.121 0.000 0.982 5 V HN 0.648 nan 8.190 nan 0.000 0.451 6 I N 4.232 124.816 120.570 0.025 0.000 2.377 6 I HA 0.765 4.934 4.170 -0.000 0.000 0.293 6 I C 0.682 176.845 176.117 0.076 0.000 0.987 6 I CA -0.201 61.144 61.300 0.075 0.000 1.185 6 I CB 1.444 39.521 38.000 0.128 0.000 1.341 6 I HN 0.868 nan 8.210 nan 0.000 0.455 7 G N 4.296 113.122 108.800 0.044 0.000 2.712 7 G HA2 0.130 4.090 3.960 -0.000 0.000 0.686 7 G HA3 0.130 4.090 3.960 -0.000 0.000 0.686 7 G C -0.452 174.459 174.900 0.018 0.000 1.181 7 G CA -0.263 44.856 45.100 0.031 0.000 0.762 7 G HN 1.025 nan 8.290 nan 0.000 0.641 8 A N 1.071 123.889 122.820 -0.002 0.000 2.643 8 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 8 A C 1.227 178.885 177.584 0.122 0.000 1.065 8 A CA 1.140 53.227 52.037 0.084 0.000 0.986 8 A CB -0.102 18.975 19.000 0.127 0.000 1.212 8 A HN 2.234 nan 8.150 nan 0.000 0.516 9 G N -1.213 107.652 108.800 0.107 0.000 2.508 9 G HA2 0.347 4.306 3.960 -0.000 0.000 0.278 9 G HA3 0.347 4.306 3.960 -0.000 0.000 0.278 9 G C 1.164 176.113 174.900 0.081 0.000 1.389 9 G CA 0.398 45.566 45.100 0.112 0.000 1.050 9 G HN 0.567 nan 8.290 nan 0.000 0.522 10 V N -0.043 119.907 119.914 0.059 0.000 2.407 10 V HA -0.129 3.990 4.120 -0.000 0.000 0.248 10 V C 2.585 178.712 176.094 0.055 0.000 1.055 10 V CA 1.475 63.793 62.300 0.030 0.000 1.049 10 V CB -0.574 31.258 31.823 0.014 0.000 0.662 10 V HN 0.520 nan 8.190 nan 0.000 0.455 11 I N 1.049 121.646 120.570 0.045 0.000 2.142 11 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 11 I C 2.782 178.929 176.117 0.050 0.000 1.078 11 I CA 1.874 63.193 61.300 0.031 0.000 1.343 11 I CB -2.150 35.857 38.000 0.011 0.000 1.046 11 I HN 0.415 nan 8.210 nan 0.000 0.405 12 G N 1.690 110.529 108.800 0.064 0.000 2.491 12 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.218 12 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.218 12 G C 1.807 176.716 174.900 0.016 0.000 1.180 12 G CA 0.672 45.797 45.100 0.040 0.000 0.774 12 G HN 0.289 nan 8.290 nan 0.000 0.562 13 L N 1.351 122.597 121.223 0.040 0.000 1.989 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 13 L C 3.399 180.302 176.870 0.055 0.000 1.071 13 L CA 1.873 56.734 54.840 0.036 0.000 0.749 13 L CB -1.026 41.066 42.059 0.055 0.000 0.890 13 L HN 0.444 nan 8.230 nan 0.000 0.431 14 S N -0.938 114.829 115.700 0.113 0.000 2.365 14 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 14 S C 1.937 176.577 174.600 0.067 0.000 1.039 14 S CA 1.918 60.265 58.200 0.245 0.000 1.033 14 S CB -1.092 62.385 63.200 0.462 0.000 0.887 14 S HN 0.390 nan 8.310 nan 0.000 0.447 15 T N 2.987 117.535 114.554 -0.011 0.000 2.652 15 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 15 T C 2.281 176.920 174.700 -0.101 0.000 1.039 15 T CA 1.565 63.604 62.100 -0.102 0.000 1.153 15 T CB -0.990 67.830 68.868 -0.079 0.000 0.863 15 T HN 0.631 nan 8.240 nan 0.000 0.428 16 A N 1.455 124.230 122.820 -0.076 0.000 1.892 16 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 16 A C 2.269 179.824 177.584 -0.048 0.000 1.188 16 A CA 1.625 53.602 52.037 -0.100 0.000 0.631 16 A CB -0.987 17.937 19.000 -0.126 0.000 0.822 16 A HN 0.391 nan 8.150 nan 0.000 0.447 17 L N -0.234 120.990 121.223 0.002 0.000 1.990 17 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 17 L C 2.605 179.539 176.870 0.107 0.000 1.072 17 L CA 2.310 57.190 54.840 0.066 0.000 0.755 17 L CB -1.268 40.893 42.059 0.171 0.000 0.889 17 L HN 0.519 nan 8.230 nan 0.000 0.432 18 C N -0.442 118.885 119.300 0.045 0.000 2.401 18 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 18 C C 2.772 177.736 174.990 -0.043 0.000 1.233 18 C CA 0.932 59.914 59.018 -0.060 0.000 1.753 18 C CB -0.943 26.585 27.740 -0.354 0.000 2.029 18 C HN 0.599 nan 8.230 nan 0.000 0.478 19 I N -0.000 120.528 120.570 -0.070 0.000 2.142 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 19 I C 2.560 178.705 176.117 0.048 0.000 1.078 19 I CA 1.922 63.179 61.300 -0.071 0.000 1.343 19 I CB -1.905 35.909 38.000 -0.311 0.000 1.046 19 I HN 0.537 nan 8.210 nan 0.000 0.405 20 H N 1.433 120.466 119.070 -0.061 0.000 2.319 20 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 20 H C 2.073 177.441 175.328 0.068 0.000 1.092 20 H CA 2.088 58.131 56.048 -0.009 0.000 1.302 20 H CB 0.033 29.759 29.762 -0.059 0.000 1.373 20 H HN 0.394 nan 8.280 nan 0.000 0.497 21 E N 0.201 120.572 120.200 0.285 0.000 2.118 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 21 E C 2.470 179.125 176.600 0.090 0.000 0.992 21 E CA 0.940 57.484 56.400 0.240 0.000 0.804 21 E CB 0.019 29.856 29.700 0.228 0.000 0.741 21 E HN 0.362 nan 8.360 nan 0.000 0.458 22 R N -1.433 119.053 120.500 -0.024 0.000 2.223 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.198 22 R C 0.654 176.700 176.300 -0.424 0.000 0.984 22 R CA 0.622 56.577 56.100 -0.242 0.000 1.018 22 R CB 0.356 30.418 30.300 -0.397 0.000 0.945 22 R HN 0.182 nan 8.270 nan 0.000 0.479 23 Y N -2.020 118.307 120.300 0.045 0.000 2.563 23 Y HA 0.134 4.684 4.550 -0.000 0.000 0.250 23 Y C 1.423 177.354 175.900 0.052 0.000 1.126 23 Y CA -0.540 57.605 58.100 0.075 0.000 1.231 23 Y CB -0.124 38.440 38.460 0.173 0.000 1.288 23 Y HN 0.140 nan 8.280 nan 0.000 0.537 24 H N -0.726 118.285 119.070 -0.099 0.000 2.265 24 H HA -0.188 4.368 4.556 -0.000 0.000 0.293 24 H C 1.248 176.531 175.328 -0.074 0.000 1.089 24 H CA 1.622 57.521 56.048 -0.249 0.000 1.244 24 H CB 0.173 29.593 29.762 -0.570 0.000 1.355 24 H HN 0.130 nan 8.280 nan 0.000 0.485 25 S N -0.100 115.534 115.700 -0.109 0.000 2.526 25 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 25 S C 0.884 175.469 174.600 -0.025 0.000 1.076 25 S CA -0.158 57.944 58.200 -0.165 0.000 1.105 25 S CB 0.309 63.376 63.200 -0.222 0.000 0.793 25 S HN 0.342 nan 8.310 nan 0.000 0.458 26 V N 0.744 120.697 119.914 0.065 0.000 3.085 26 V HA 0.488 4.608 4.120 -0.000 0.000 0.245 26 V C 0.017 176.177 176.094 0.110 0.000 1.114 26 V CA 0.646 63.007 62.300 0.102 0.000 1.108 26 V CB 0.292 32.223 31.823 0.180 0.000 0.798 26 V HN 0.443 nan 8.190 nan 0.000 0.471 27 L N 0.161 121.464 121.223 0.133 0.000 2.346 27 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 27 L C 0.806 177.724 176.870 0.081 0.000 1.007 27 L CA -0.665 54.235 54.840 0.100 0.000 0.818 27 L CB 1.843 43.973 42.059 0.118 0.000 1.284 27 L HN 0.100 nan 8.230 nan 0.000 0.424 28 Q N 2.173 122.004 119.800 0.052 0.000 1.896 28 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 28 Q C -0.674 175.386 176.000 0.100 0.000 0.978 28 Q CA 1.297 57.125 55.803 0.042 0.000 0.850 28 Q CB -1.272 27.479 28.738 0.022 0.000 0.908 28 Q HN 0.544 nan 8.270 nan 0.000 0.431 29 P HA -0.148 nan 4.420 nan 0.000 0.213 29 P C 0.107 177.490 177.300 0.138 0.000 1.176 29 P CA 0.480 63.643 63.100 0.105 0.000 0.919 29 P CB -0.099 31.640 31.700 0.065 0.000 0.791 30 L N 0.417 121.705 121.223 0.109 0.000 3.386 30 L HA -0.182 4.157 4.340 -0.000 0.000 0.594 30 L C -0.368 176.509 176.870 0.010 0.000 1.013 30 L CA 0.417 55.304 54.840 0.078 0.000 1.191 30 L CB -1.569 40.559 42.059 0.115 0.000 1.210 30 L HN 0.210 nan 8.230 nan 0.000 0.684 31 D N 4.276 124.685 120.400 0.014 0.000 2.373 31 D HA 0.424 5.064 4.640 -0.000 0.000 0.227 31 D C -0.567 175.714 176.300 -0.031 0.000 1.091 31 D CA -0.290 53.708 54.000 -0.003 0.000 0.840 31 D CB 1.158 41.963 40.800 0.008 0.000 1.060 31 D HN 0.242 nan 8.370 nan 0.000 0.502 32 V N 4.264 124.158 119.914 -0.034 0.000 2.483 32 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 32 V C 0.164 176.214 176.094 -0.073 0.000 1.035 32 V CA -0.573 61.684 62.300 -0.072 0.000 0.896 32 V CB 1.815 33.594 31.823 -0.072 0.000 0.986 32 V HN 0.467 nan 8.190 nan 0.000 0.447 33 K N 2.731 123.043 120.400 -0.147 0.000 2.508 33 K HA 0.813 5.133 4.320 -0.000 0.000 0.260 33 K C -1.837 174.628 176.600 -0.225 0.000 0.949 33 K CA -0.781 55.443 56.287 -0.104 0.000 0.834 33 K CB 2.885 35.235 32.500 -0.249 0.000 1.365 33 K HN 0.354 nan 8.250 nan 0.000 0.437 34 V N 2.548 122.419 119.914 -0.072 0.000 2.483 34 V HA 0.384 4.503 4.120 -0.000 0.000 0.297 34 V C -1.424 174.881 176.094 0.352 0.000 1.027 34 V CA -0.860 61.392 62.300 -0.079 0.000 0.855 34 V CB 1.014 32.634 31.823 -0.339 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.548 122.927 120.300 0.132 0.000 2.387 35 Y HA 0.873 5.423 4.550 -0.000 0.000 0.336 35 Y C 0.366 176.271 175.900 0.009 0.000 1.067 35 Y CA -1.512 56.684 58.100 0.159 0.000 1.114 35 Y CB 2.068 40.563 38.460 0.059 0.000 1.208 35 Y HN 0.775 nan 8.280 nan 0.000 0.458 36 A N 1.770 124.622 122.820 0.054 0.000 2.565 36 A HA 0.381 4.701 4.320 -0.000 0.000 0.298 36 A C -0.091 177.258 177.584 -0.392 0.000 1.062 36 A CA -0.618 51.228 52.037 -0.318 0.000 0.723 36 A CB 0.781 19.382 19.000 -0.664 0.000 1.282 36 A HN 0.658 nan 8.150 nan 0.000 0.400 37 D N 0.911 121.139 120.400 -0.287 0.000 2.323 37 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 37 D C 0.445 176.583 176.300 -0.269 0.000 0.973 37 D CA 0.813 54.675 54.000 -0.231 0.000 0.874 37 D CB 0.202 40.867 40.800 -0.225 0.000 0.930 37 D HN 0.539 nan 8.370 nan 0.000 0.521 38 R N -0.858 119.426 120.500 -0.361 0.000 2.673 38 R HA 0.565 4.904 4.340 -0.000 0.000 0.281 38 R C -1.300 174.837 176.300 -0.273 0.000 0.991 38 R CA -0.709 55.267 56.100 -0.207 0.000 0.896 38 R CB 1.623 31.873 30.300 -0.083 0.000 1.201 38 R HN -0.109 nan 8.270 nan 0.000 0.457 39 F N -0.580 119.460 119.950 0.151 0.000 2.620 39 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 39 F C 0.887 176.829 175.800 0.236 0.000 1.069 39 F CA -0.749 57.355 58.000 0.174 0.000 0.953 39 F CB 2.149 41.229 39.000 0.135 0.000 1.322 39 F HN 0.314 nan 8.300 nan 0.000 0.479 40 T N 3.115 117.887 114.554 0.364 0.000 2.906 40 T HA 0.111 4.461 4.350 -0.000 0.000 0.320 40 T C -1.604 173.213 174.700 0.194 0.000 1.088 40 T CA -0.987 61.236 62.100 0.206 0.000 1.120 40 T CB 0.565 69.501 68.868 0.113 0.000 1.000 40 T HN 0.410 nan 8.240 nan 0.000 0.550 41 P HA 0.148 nan 4.420 nan 0.000 0.258 41 P C 0.294 177.409 177.300 -0.308 0.000 1.403 41 P CA 0.227 63.201 63.100 -0.209 0.000 0.826 41 P CB -0.339 31.114 31.700 -0.411 0.000 1.414 42 F N 0.144 120.144 119.950 0.083 0.000 2.776 42 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 42 F C 1.829 177.685 175.800 0.094 0.000 1.116 42 F CA 0.070 58.117 58.000 0.079 0.000 1.375 42 F CB -1.054 37.986 39.000 0.067 0.000 1.109 42 F HN -0.091 nan 8.300 nan 0.000 0.585 43 T N -3.006 111.687 114.554 0.232 0.000 2.766 43 T HA 0.068 4.418 4.350 -0.000 0.000 0.295 43 T C 1.482 176.294 174.700 0.185 0.000 1.024 43 T CA -0.073 62.160 62.100 0.222 0.000 1.018 43 T CB 1.064 70.035 68.868 0.171 0.000 1.002 43 T HN 0.051 nan 8.240 nan 0.000 0.532 44 T N 1.179 115.868 114.554 0.224 0.000 2.746 44 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 44 T C 2.208 176.931 174.700 0.038 0.000 1.039 44 T CA 1.851 64.021 62.100 0.116 0.000 1.142 44 T CB -0.976 67.927 68.868 0.058 0.000 0.866 44 T HN 0.810 nan 8.240 nan 0.000 0.444 45 T N 2.391 116.980 114.554 0.058 0.000 2.649 45 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 45 T C 1.639 176.336 174.700 -0.006 0.000 1.036 45 T CA 1.531 63.645 62.100 0.023 0.000 1.157 45 T CB -0.624 68.275 68.868 0.051 0.000 0.861 45 T HN 0.438 nan 8.240 nan 0.000 0.445 46 D N 0.487 120.886 120.400 -0.000 0.000 2.228 46 D HA -0.078 4.561 4.640 -0.000 0.000 0.203 46 D C 1.801 178.022 176.300 -0.131 0.000 0.988 46 D CA 0.916 54.879 54.000 -0.061 0.000 0.864 46 D CB -0.037 40.716 40.800 -0.079 0.000 0.928 46 D HN 0.316 nan 8.370 nan 0.000 0.469 47 V N 0.585 120.433 119.914 -0.111 0.000 3.650 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 47 V C 1.107 177.132 176.094 -0.115 0.000 1.281 47 V CA -0.014 62.199 62.300 -0.145 0.000 1.120 47 V CB -0.173 31.592 31.823 -0.096 0.000 0.856 47 V HN 0.070 nan 8.190 nan 0.000 0.443 48 A N 0.629 123.388 122.820 -0.101 0.000 2.520 48 A HA 0.450 4.770 4.320 -0.000 0.000 0.235 48 A C 1.813 179.330 177.584 -0.112 0.000 1.065 48 A CA 0.615 52.585 52.037 -0.111 0.000 0.764 48 A CB 0.206 19.142 19.000 -0.106 0.000 1.002 48 A HN 0.575 nan 8.150 nan 0.000 0.502 49 A N 1.449 124.190 122.820 -0.132 0.000 2.076 49 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 49 A C 2.019 179.525 177.584 -0.130 0.000 1.160 49 A CA 1.838 53.802 52.037 -0.121 0.000 0.653 49 A CB -1.011 17.840 19.000 -0.248 0.000 0.801 49 A HN 2.804 nan 8.150 nan 0.000 0.455 50 G N -2.603 106.112 108.800 -0.141 0.000 2.137 50 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G C -0.138 174.692 174.900 -0.117 0.000 1.002 50 G CA 0.343 45.373 45.100 -0.115 0.000 0.702 50 G HN 1.146 nan 8.290 nan 0.000 0.515 51 L N -0.702 120.423 121.223 -0.164 0.000 2.334 51 L HA 0.867 5.207 4.340 -0.000 0.000 0.273 51 L C -0.274 176.535 176.870 -0.101 0.000 1.013 51 L CA -2.222 52.522 54.840 -0.161 0.000 0.816 51 L CB 1.199 43.070 42.059 -0.315 0.000 1.278 51 L HN 0.201 nan 8.230 nan 0.000 0.431 52 W N 5.997 127.189 121.300 -0.181 0.000 2.387 52 W HA 0.564 5.224 4.660 -0.001 0.000 0.310 52 W C -0.595 175.759 176.519 -0.276 0.000 1.181 52 W CA 0.072 57.339 57.345 -0.129 0.000 1.333 52 W CB 0.318 29.796 29.460 0.030 0.000 1.286 52 W HN 0.682 nan 8.180 nan 0.000 0.455 53 Q N 8.145 127.512 119.800 -0.723 0.000 2.597 53 Q HA 0.192 4.531 4.340 -0.000 0.000 0.227 53 Q C -2.671 172.791 176.000 -0.897 0.000 0.803 53 Q CA -1.301 53.966 55.803 -0.894 0.000 1.030 53 Q CB 1.506 29.912 28.738 -0.553 0.000 1.559 53 Q HN 0.143 nan 8.270 nan 0.000 0.481 54 P HA 0.096 nan 4.420 nan 0.000 0.274 54 P C -0.680 176.513 177.300 -0.178 0.000 1.246 54 P CA -0.087 62.573 63.100 -0.734 0.000 0.795 54 P CB 0.400 31.651 31.700 -0.749 0.000 1.006 55 Y N -0.388 120.008 120.300 0.159 0.000 2.469 55 Y HA -0.043 4.506 4.550 -0.000 0.000 0.353 55 Y C 2.441 178.665 175.900 0.540 0.000 1.269 55 Y CA 0.458 58.745 58.100 0.311 0.000 1.504 55 Y CB -1.165 37.446 38.460 0.251 0.000 1.369 55 Y HN 0.411 nan 8.280 nan 0.000 0.654 56 T N -2.991 111.945 114.554 0.637 0.000 2.904 56 T HA -0.019 4.330 4.350 -0.000 0.000 0.267 56 T C 0.562 175.497 174.700 0.392 0.000 1.059 56 T CA 0.614 63.044 62.100 0.551 0.000 1.137 56 T CB -0.638 68.467 68.868 0.395 0.000 0.879 56 T HN 0.480 nan 8.240 nan 0.000 0.467 57 S N 1.282 117.189 115.700 0.345 0.000 2.545 57 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 57 S C -0.296 174.466 174.600 0.269 0.000 1.299 57 S CA -0.938 57.398 58.200 0.228 0.000 1.048 57 S CB 1.286 64.556 63.200 0.117 0.000 0.938 57 S HN 0.498 nan 8.310 nan 0.000 0.496 58 E N 2.932 123.187 120.200 0.093 0.000 2.415 58 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 58 E C -1.979 174.502 176.600 -0.198 0.000 0.995 58 E CA -1.510 54.755 56.400 -0.226 0.000 0.915 58 E CB 0.219 29.785 29.700 -0.225 0.000 0.951 58 E HN 0.456 nan 8.360 nan 0.000 0.449 59 P HA 0.004 nan 4.420 nan 0.000 0.269 59 P C -0.152 177.069 177.300 -0.132 0.000 1.209 59 P CA -0.028 62.974 63.100 -0.163 0.000 0.776 59 P CB 1.267 32.828 31.700 -0.232 0.000 0.876 60 S N 0.508 116.174 115.700 -0.057 0.000 2.371 60 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 60 S C 0.701 175.251 174.600 -0.084 0.000 1.029 60 S CA 0.840 59.006 58.200 -0.057 0.000 0.978 60 S CB -0.567 62.622 63.200 -0.018 0.000 0.833 60 S HN 0.574 nan 8.310 nan 0.000 0.466 61 N N 2.335 120.982 118.700 -0.089 0.000 2.420 61 N HA 0.166 4.905 4.740 -0.000 0.000 0.249 61 N C -2.257 173.127 175.510 -0.209 0.000 1.033 61 N CA -1.471 51.503 53.050 -0.128 0.000 0.944 61 N CB 1.406 39.830 38.487 -0.106 0.000 1.113 61 N HN 0.166 nan 8.380 nan 0.000 0.502 62 P HA -0.165 nan 4.420 nan 0.000 0.226 62 P C 0.574 177.683 177.300 -0.318 0.000 1.146 62 P CA 1.209 64.157 63.100 -0.253 0.000 0.773 62 P CB 0.329 31.911 31.700 -0.196 0.000 0.772 63 Q N -0.200 119.345 119.800 -0.425 0.000 2.369 63 Q HA -0.093 4.247 4.340 -0.000 0.000 0.206 63 Q C 2.041 177.519 176.000 -0.869 0.000 0.963 63 Q CA 0.728 56.146 55.803 -0.641 0.000 0.894 63 Q CB -0.288 27.975 28.738 -0.792 0.000 0.965 63 Q HN 0.421 nan 8.270 nan 0.000 0.475 64 E N 0.810 120.633 120.200 -0.627 0.000 2.070 64 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 64 E C 1.968 178.519 176.600 -0.083 0.000 1.004 64 E CA 1.180 57.408 56.400 -0.286 0.000 0.805 64 E CB -0.148 29.494 29.700 -0.097 0.000 0.744 64 E HN 0.394 nan 8.360 nan 0.000 0.451 65 A N 1.447 124.210 122.820 -0.095 0.000 1.978 65 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 65 A C 1.788 179.457 177.584 0.142 0.000 1.170 65 A CA 1.523 53.660 52.037 0.166 0.000 0.636 65 A CB -0.440 18.630 19.000 0.116 0.000 0.810 65 A HN 0.156 nan 8.150 nan 0.000 0.448 66 N N -0.687 117.988 118.700 -0.042 0.000 2.106 66 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 66 N C 1.453 177.093 175.510 0.218 0.000 1.029 66 N CA 1.364 54.437 53.050 0.037 0.000 0.848 66 N CB -0.508 37.943 38.487 -0.060 0.000 1.007 66 N HN 0.684 nan 8.380 nan 0.000 0.423 67 W N 2.211 123.584 121.300 0.121 0.000 2.321 67 W HA -0.061 4.599 4.660 -0.000 0.000 0.306 67 W C 2.010 178.651 176.519 0.205 0.000 1.217 67 W CA 0.569 57.992 57.345 0.131 0.000 1.257 67 W CB -1.336 28.186 29.460 0.103 0.000 1.145 67 W HN 0.156 nan 8.180 nan 0.000 0.509 68 N N 0.062 119.028 118.700 0.443 0.000 2.058 68 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 68 N C 1.739 177.615 175.510 0.610 0.000 1.037 68 N CA 1.812 55.137 53.050 0.459 0.000 0.848 68 N CB -1.047 37.619 38.487 0.300 0.000 1.021 68 N HN 0.311 nan 8.380 nan 0.000 0.422 69 Q N 0.860 120.925 119.800 0.441 0.000 2.030 69 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 69 Q C 1.944 178.153 176.000 0.348 0.000 0.986 69 Q CA 1.699 57.711 55.803 0.349 0.000 0.843 69 Q CB 0.002 28.879 28.738 0.233 0.000 0.904 69 Q HN 0.472 nan 8.270 nan 0.000 0.420 70 Q N -0.796 119.208 119.800 0.340 0.000 2.112 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 70 Q C 2.153 178.390 176.000 0.395 0.000 0.987 70 Q CA 1.865 57.871 55.803 0.339 0.000 0.858 70 Q CB -0.360 28.582 28.738 0.340 0.000 0.905 70 Q HN 0.379 nan 8.270 nan 0.000 0.420 71 T N 1.112 115.934 114.554 0.447 0.000 2.684 71 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 71 T C 1.383 176.312 174.700 0.382 0.000 1.036 71 T CA 1.268 63.637 62.100 0.448 0.000 1.148 71 T CB -0.417 68.746 68.868 0.492 0.000 0.863 71 T HN 0.257 nan 8.240 nan 0.000 0.436 72 F N 2.639 122.689 119.950 0.167 0.000 2.216 72 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 72 F C 2.031 177.719 175.800 -0.185 0.000 1.085 72 F CA 1.017 58.821 58.000 -0.327 0.000 1.326 72 F CB -0.251 38.293 39.000 -0.760 0.000 1.027 72 F HN 0.097 nan 8.300 nan 0.000 0.497 73 N N -0.659 118.115 118.700 0.124 0.000 2.171 73 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 73 N C 1.766 177.240 175.510 -0.061 0.000 1.021 73 N CA 1.432 54.495 53.050 0.021 0.000 0.854 73 N CB -1.135 37.425 38.487 0.122 0.000 0.994 73 N HN 0.437 nan 8.380 nan 0.000 0.426 74 Y N 2.071 122.305 120.300 -0.110 0.000 2.128 74 Y HA -0.114 4.435 4.550 -0.000 0.000 0.284 74 Y C 2.106 177.885 175.900 -0.201 0.000 1.154 74 Y CA 1.364 59.343 58.100 -0.201 0.000 1.149 74 Y CB -0.549 37.704 38.460 -0.345 0.000 0.976 74 Y HN -0.045 nan 8.280 nan 0.000 0.505 75 L N -0.479 120.616 121.223 -0.212 0.000 1.994 75 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 75 L C 2.672 179.278 176.870 -0.441 0.000 1.071 75 L CA 1.506 56.112 54.840 -0.390 0.000 0.745 75 L CB -0.921 40.924 42.059 -0.357 0.000 0.892 75 L HN 0.315 nan 8.230 nan 0.000 0.431 76 L N 0.201 121.072 121.223 -0.586 0.000 2.051 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 76 L C 2.952 179.607 176.870 -0.359 0.000 1.076 76 L CA 2.124 56.644 54.840 -0.533 0.000 0.758 76 L CB -0.355 41.375 42.059 -0.549 0.000 0.890 76 L HN 0.525 nan 8.230 nan 0.000 0.433 77 S N -1.616 113.865 115.700 -0.365 0.000 2.402 77 S HA -0.297 4.172 4.470 -0.000 0.000 0.233 77 S C 1.590 175.920 174.600 -0.451 0.000 1.030 77 S CA 1.768 59.740 58.200 -0.380 0.000 1.003 77 S CB -0.763 62.163 63.200 -0.457 0.000 0.813 77 S HN 0.624 nan 8.310 nan 0.000 0.477 78 H N 0.461 119.296 119.070 -0.392 0.000 2.470 78 H HA 0.316 4.871 4.556 -0.000 0.000 0.289 78 H C 0.317 175.478 175.328 -0.278 0.000 1.033 78 H CA 0.530 56.362 56.048 -0.359 0.000 1.331 78 H CB -0.045 29.421 29.762 -0.494 0.000 1.414 78 H HN 0.315 nan 8.280 nan 0.000 0.545 79 I N 1.461 121.926 120.570 -0.175 0.000 2.671 79 I HA 0.010 4.179 4.170 -0.000 0.000 0.285 79 I C 1.340 177.380 176.117 -0.129 0.000 1.148 79 I CA 1.154 62.359 61.300 -0.159 0.000 1.386 79 I CB -0.019 37.870 38.000 -0.185 0.000 1.406 79 I HN 0.628 nan 8.210 nan 0.000 0.540 80 G N 4.661 113.401 108.800 -0.100 0.000 3.211 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G C 0.398 175.261 174.900 -0.062 0.000 1.035 80 G CA 0.151 45.204 45.100 -0.078 0.000 0.846 80 G HN 0.639 nan 8.290 nan 0.000 0.464 81 S N 1.341 117.002 115.700 -0.064 0.000 2.603 81 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 81 S C -0.514 174.063 174.600 -0.039 0.000 1.317 81 S CA -0.033 58.143 58.200 -0.040 0.000 1.012 81 S CB 1.657 64.843 63.200 -0.024 0.000 0.926 81 S HN 0.014 nan 8.310 nan 0.000 0.539 82 P HA 0.048 nan 4.420 nan 0.000 0.219 82 P C 0.663 177.950 177.300 -0.022 0.000 1.150 82 P CA 0.836 63.925 63.100 -0.017 0.000 0.814 82 P CB 0.003 31.704 31.700 0.001 0.000 0.787 83 N N -0.447 118.244 118.700 -0.016 0.000 2.467 83 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 83 N C 1.559 176.991 175.510 -0.129 0.000 1.106 83 N CA 0.680 53.715 53.050 -0.026 0.000 0.892 83 N CB -0.273 38.245 38.487 0.052 0.000 0.969 83 N HN 0.050 nan 8.380 nan 0.000 0.454 84 A N 1.411 124.141 122.820 -0.150 0.000 1.927 84 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 84 A C 2.306 179.748 177.584 -0.237 0.000 1.185 84 A CA 2.089 53.985 52.037 -0.235 0.000 0.639 84 A CB -0.580 18.311 19.000 -0.181 0.000 0.820 84 A HN 0.328 nan 8.150 nan 0.000 0.451 85 A N -0.786 121.944 122.820 -0.150 0.000 2.123 85 A HA -0.031 4.288 4.320 -0.000 0.000 0.214 85 A C 1.747 179.260 177.584 -0.117 0.000 1.152 85 A CA 1.060 53.019 52.037 -0.130 0.000 0.728 85 A CB -0.403 18.548 19.000 -0.082 0.000 0.814 85 A HN 0.543 nan 8.150 nan 0.000 0.464 86 N N -0.099 118.539 118.700 -0.102 0.000 2.396 86 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 86 N C 1.445 176.888 175.510 -0.113 0.000 1.028 86 N CA 1.075 54.102 53.050 -0.037 0.000 0.893 86 N CB -0.272 38.244 38.487 0.048 0.000 0.967 86 N HN 0.535 nan 8.380 nan 0.000 0.440 87 M N -0.869 118.496 119.600 -0.392 0.000 2.558 87 M HA 0.102 4.581 4.480 -0.000 0.000 0.255 87 M C 0.853 176.967 176.300 -0.310 0.000 1.113 87 M CA 0.541 55.421 55.300 -0.701 0.000 1.097 87 M CB 0.323 32.259 32.600 -1.107 0.000 1.426 87 M HN 0.200 nan 8.290 nan 0.000 0.488 88 G N 1.459 110.122 108.800 -0.229 0.000 2.138 88 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.193 88 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.193 88 G C -0.206 174.561 174.900 -0.222 0.000 0.998 88 G CA -0.495 44.509 45.100 -0.160 0.000 0.668 88 G HN 0.354 nan 8.290 nan 0.000 0.516 89 L N 1.331 122.388 121.223 -0.276 0.000 2.322 89 L HA 0.837 5.176 4.340 -0.000 0.000 0.279 89 L C 0.632 177.391 176.870 -0.186 0.000 1.036 89 L CA 0.160 54.841 54.840 -0.265 0.000 0.807 89 L CB 2.009 43.862 42.059 -0.344 0.000 1.226 89 L HN 0.523 nan 8.230 nan 0.000 0.433 90 T N 0.666 115.130 114.554 -0.150 0.000 2.893 90 T HA 0.397 4.747 4.350 -0.000 0.000 0.337 90 T C -2.999 171.655 174.700 -0.077 0.000 1.587 90 T CA -1.428 60.608 62.100 -0.106 0.000 1.066 90 T CB 1.873 70.698 68.868 -0.073 0.000 1.414 90 T HN 0.112 nan 8.240 nan 0.000 0.488 91 P HA 0.593 nan 4.420 nan 0.000 0.278 91 P C -0.971 176.338 177.300 0.014 0.000 1.238 91 P CA -0.481 62.603 63.100 -0.026 0.000 0.794 91 P CB 0.938 32.620 31.700 -0.029 0.000 0.955 92 V N 0.599 120.551 119.914 0.063 0.000 3.012 92 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 92 V C -0.393 175.757 176.094 0.094 0.000 1.166 92 V CA -0.668 61.687 62.300 0.091 0.000 0.974 92 V CB 2.144 34.088 31.823 0.201 0.000 1.040 92 V HN 0.352 nan 8.190 nan 0.000 0.428 93 S N 0.495 116.149 115.700 -0.077 0.000 2.648 93 S HA 1.021 5.490 4.470 -0.000 0.000 0.305 93 S C 0.185 174.161 174.600 -1.041 0.000 1.094 93 S CA -0.005 57.970 58.200 -0.375 0.000 0.983 93 S CB 1.977 65.049 63.200 -0.213 0.000 1.101 93 S HN 1.597 nan 8.310 nan 0.000 0.514 94 G N 0.162 107.830 108.800 -1.887 0.000 2.342 94 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 94 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 94 G C -2.418 171.418 174.900 -1.773 0.000 1.313 94 G CA -0.715 42.978 45.100 -2.345 0.000 0.830 94 G HN 0.472 nan 8.290 nan 0.000 0.506 95 Y N 0.070 119.998 120.300 -0.620 0.000 2.496 95 Y HA 0.644 5.194 4.550 -0.000 0.000 0.331 95 Y C 0.527 176.465 175.900 0.064 0.000 1.140 95 Y CA -0.980 57.036 58.100 -0.140 0.000 1.166 95 Y CB 1.976 40.340 38.460 -0.160 0.000 1.249 95 Y HN 0.278 nan 8.280 nan 0.000 0.479 96 N N 2.525 121.300 118.700 0.126 0.000 2.504 96 N HA 0.392 5.132 4.740 -0.000 0.000 0.280 96 N C -1.628 173.588 175.510 -0.491 0.000 1.052 96 N CA -0.348 52.643 53.050 -0.099 0.000 0.887 96 N CB 1.651 40.154 38.487 0.027 0.000 1.323 96 N HN 0.485 nan 8.380 nan 0.000 0.509 97 L N 2.214 123.017 121.223 -0.699 0.000 2.360 97 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 97 L C -0.707 175.595 176.870 -0.947 0.000 1.057 97 L CA -0.522 53.827 54.840 -0.818 0.000 0.803 97 L CB 0.669 41.984 42.059 -1.239 0.000 1.207 97 L HN 0.314 nan 8.230 nan 0.000 0.445 98 F N -0.323 119.599 119.950 -0.048 0.000 2.662 98 F HA 0.458 4.985 4.527 -0.000 0.000 0.312 98 F C 0.778 176.785 175.800 0.345 0.000 1.113 98 F CA -0.839 57.249 58.000 0.148 0.000 0.951 98 F CB 1.740 40.752 39.000 0.020 0.000 1.344 98 F HN 0.258 nan 8.300 nan 0.000 0.462 99 R N -0.032 120.751 120.500 0.472 0.000 2.265 99 R HA 0.136 4.476 4.340 -0.000 0.000 0.194 99 R C -0.440 175.956 176.300 0.161 0.000 0.931 99 R CA 0.415 56.676 56.100 0.268 0.000 1.032 99 R CB 0.413 30.804 30.300 0.152 0.000 0.980 99 R HN 0.779 nan 8.270 nan 0.000 0.497 100 E N -0.366 119.893 120.200 0.098 0.000 2.416 100 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 100 E C -1.362 175.050 176.600 -0.312 0.000 0.935 100 E CA -1.015 55.359 56.400 -0.043 0.000 0.784 100 E CB 1.406 31.064 29.700 -0.070 0.000 1.301 100 E HN -0.074 nan 8.360 nan 0.000 0.454 101 A N 0.902 123.442 122.820 -0.467 0.000 2.386 101 A HA 0.544 4.864 4.320 -0.000 0.000 0.246 101 A C -0.301 176.647 177.584 -1.060 0.000 1.089 101 A CA -0.298 50.929 52.037 -1.350 0.000 0.790 101 A CB 0.553 19.185 19.000 -0.613 0.000 1.042 101 A HN 0.379 nan 8.150 nan 0.000 0.497 102 V N 1.527 120.676 119.914 -1.275 0.000 3.077 102 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 102 V C -2.560 173.440 176.094 -0.156 0.000 1.276 102 V CA -1.113 60.817 62.300 -0.616 0.000 0.993 102 V CB 2.173 33.446 31.823 -0.918 0.000 1.076 102 V HN 0.906 nan 8.190 nan 0.000 0.434 103 P HA 0.155 nan 4.420 nan 0.000 0.266 103 P C -0.817 176.517 177.300 0.056 0.000 1.195 103 P CA -0.092 63.005 63.100 -0.004 0.000 0.768 103 P CB 0.387 32.054 31.700 -0.055 0.000 0.838 104 D N 3.494 123.848 120.400 -0.076 0.000 2.443 104 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 104 D C -1.741 174.182 176.300 -0.628 0.000 1.136 104 D CA -0.733 53.003 54.000 -0.439 0.000 0.879 104 D CB -0.556 39.951 40.800 -0.489 0.000 1.195 104 D HN 0.324 nan 8.370 nan 0.000 0.443 105 P HA -0.013 nan 4.420 nan 0.000 0.274 105 P C 0.496 177.211 177.300 -0.976 0.000 1.231 105 P CA -0.301 62.098 63.100 -1.169 0.000 0.790 105 P CB 0.375 30.571 31.700 -2.505 0.000 0.951 106 Y N 1.066 120.995 120.300 -0.619 0.000 2.333 106 Y HA -0.115 4.435 4.550 -0.001 0.000 0.290 106 Y C 1.900 177.631 175.900 -0.282 0.000 1.144 106 Y CA 0.537 58.425 58.100 -0.354 0.000 1.228 106 Y CB -1.416 36.964 38.460 -0.134 0.000 0.985 106 Y HN 0.408 nan 8.280 nan 0.000 0.542 107 W N 3.652 124.517 121.300 -0.725 0.000 3.204 107 W HA 0.141 4.801 4.660 -0.000 0.000 0.249 107 W C 1.507 177.773 176.519 -0.422 0.000 1.322 107 W CA 0.336 57.366 57.345 -0.526 0.000 1.593 107 W CB -0.576 28.555 29.460 -0.547 0.000 1.122 107 W HN 0.309 nan 8.180 nan 0.000 0.710 108 K N 1.405 121.362 120.400 -0.739 0.000 2.144 108 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 108 K C 0.914 177.255 176.600 -0.432 0.000 1.047 108 K CA 2.373 58.047 56.287 -1.022 0.000 0.927 108 K CB -0.591 30.994 32.500 -1.525 0.000 0.716 108 K HN -0.075 nan 8.250 nan 0.000 0.454 109 D N 0.079 120.318 120.400 -0.268 0.000 2.339 109 D HA 0.073 4.712 4.640 -0.000 0.000 0.217 109 D C 1.685 177.919 176.300 -0.111 0.000 1.050 109 D CA 0.579 54.496 54.000 -0.139 0.000 0.856 109 D CB 0.199 40.938 40.800 -0.103 0.000 0.922 109 D HN 0.447 nan 8.370 nan 0.000 0.518 110 M N 0.341 119.862 119.600 -0.132 0.000 2.394 110 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 110 M C 1.282 177.180 176.300 -0.670 0.000 1.098 110 M CA 0.440 55.556 55.300 -0.308 0.000 1.149 110 M CB -0.103 32.346 32.600 -0.252 0.000 1.369 110 M HN -0.199 nan 8.290 nan 0.000 0.450 111 V N 0.310 119.979 119.914 -0.408 0.000 3.083 111 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 111 V C 0.113 176.164 176.094 -0.071 0.000 1.077 111 V CA -1.097 60.969 62.300 -0.391 0.000 1.073 111 V CB 0.736 32.565 31.823 0.010 0.000 1.081 111 V HN 0.197 nan 8.190 nan 0.000 0.474 112 L N 3.032 124.291 121.223 0.060 0.000 2.319 112 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 112 L C 1.436 178.399 176.870 0.156 0.000 1.099 112 L CA 0.507 55.421 54.840 0.123 0.000 0.828 112 L CB 0.572 42.721 42.059 0.150 0.000 1.150 112 L HN 1.228 nan 8.230 nan 0.000 0.442 113 G N 2.940 111.830 108.800 0.151 0.000 2.179 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G C 0.109 175.149 174.900 0.233 0.000 1.010 113 G CA -0.116 45.090 45.100 0.176 0.000 0.736 113 G HN 0.529 nan 8.290 nan 0.000 0.513 114 F N 1.735 121.738 119.950 0.088 0.000 2.629 114 F HA 0.461 4.988 4.527 -0.001 0.000 0.369 114 F C 1.051 176.896 175.800 0.075 0.000 1.125 114 F CA 0.733 58.783 58.000 0.083 0.000 1.330 114 F CB 0.482 39.467 39.000 -0.025 0.000 1.071 114 F HN 0.651 nan 8.300 nan 0.000 0.595 115 R N 3.482 123.684 120.500 -0.496 0.000 2.709 115 R HA 0.390 4.729 4.340 -0.000 0.000 0.270 115 R C -1.816 174.274 176.300 -0.351 0.000 1.038 115 R CA -1.328 54.624 56.100 -0.246 0.000 0.872 115 R CB 0.913 31.180 30.300 -0.056 0.000 1.259 115 R HN 0.474 nan 8.270 nan 0.000 0.473 116 K N 1.682 122.004 120.400 -0.130 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.174 176.406 176.600 -0.032 0.000 1.022 116 K CA -0.517 55.743 56.287 -0.045 0.000 0.946 116 K CB 0.747 33.236 32.500 -0.019 0.000 1.000 116 K HN 0.319 nan 8.250 nan 0.000 0.468 117 L N 1.717 122.937 121.223 -0.005 0.000 2.436 117 L HA 0.155 4.494 4.340 -0.000 0.000 0.265 117 L C 1.142 178.015 176.870 0.005 0.000 1.168 117 L CA -0.460 54.407 54.840 0.044 0.000 0.815 117 L CB 0.733 42.867 42.059 0.125 0.000 1.109 117 L HN 0.768 nan 8.230 nan 0.000 0.462 118 T N -1.345 113.223 114.554 0.025 0.000 2.847 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 118 T C -1.924 172.807 174.700 0.051 0.000 0.984 118 T CA -1.671 60.441 62.100 0.021 0.000 0.988 118 T CB 1.507 70.381 68.868 0.011 0.000 1.040 118 T HN 0.339 nan 8.240 nan 0.000 0.528 119 P HA 0.012 nan 4.420 nan 0.000 0.215 119 P C 1.775 179.113 177.300 0.063 0.000 1.157 119 P CA 0.934 64.069 63.100 0.058 0.000 0.863 119 P CB 0.054 31.779 31.700 0.042 0.000 0.787 120 R N 0.020 120.545 120.500 0.042 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.229 178.555 176.300 0.044 0.000 1.142 120 R CA 1.495 57.613 56.100 0.029 0.000 0.960 120 R CB -0.591 29.716 30.300 0.012 0.000 0.858 120 R HN 0.380 nan 8.270 nan 0.000 0.439 121 E N 0.563 120.812 120.200 0.082 0.000 2.031 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 121 E C 2.120 178.873 176.600 0.254 0.000 0.994 121 E CA 1.028 57.520 56.400 0.153 0.000 0.800 121 E CB -0.159 29.666 29.700 0.207 0.000 0.752 121 E HN 0.295 nan 8.360 nan 0.000 0.447 122 L N 1.401 122.775 121.223 0.251 0.000 2.187 122 L HA -0.200 4.139 4.340 -0.000 0.000 0.213 122 L C 1.790 178.836 176.870 0.292 0.000 1.100 122 L CA 0.733 55.776 54.840 0.338 0.000 0.765 122 L CB -0.295 41.881 42.059 0.195 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.251 120.226 120.400 0.129 0.000 2.264 123 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 123 D C 2.159 178.434 176.300 -0.041 0.000 0.966 123 D CA 1.078 55.110 54.000 0.054 0.000 0.864 123 D CB -0.053 40.757 40.800 0.017 0.000 0.933 123 D HN 0.378 nan 8.370 nan 0.000 0.499 124 M N -0.577 118.915 119.600 -0.181 0.000 2.539 124 M HA -0.056 4.423 4.480 -0.000 0.000 0.261 124 M C -0.369 175.432 176.300 -0.832 0.000 1.069 124 M CA 0.906 55.830 55.300 -0.627 0.000 1.081 124 M CB 0.023 31.979 32.600 -1.073 0.000 1.412 124 M HN -0.146 nan 8.290 nan 0.000 0.482 125 F N -2.030 117.914 119.950 -0.010 0.000 2.671 125 F HA 0.349 4.875 4.527 -0.000 0.000 0.332 125 F C -2.302 173.542 175.800 0.073 0.000 1.189 125 F CA -2.063 55.963 58.000 0.044 0.000 0.988 125 F CB 0.684 39.735 39.000 0.084 0.000 1.258 125 F HN -0.241 nan 8.300 nan 0.000 0.471 126 P HA 0.025 nan 4.420 nan 0.000 0.235 126 P C 0.698 178.030 177.300 0.053 0.000 1.177 126 P CA 0.810 63.975 63.100 0.109 0.000 0.785 126 P CB 0.502 32.231 31.700 0.049 0.000 0.885 127 D N -1.219 119.197 120.400 0.027 0.000 2.091 127 D HA -0.076 4.563 4.640 -0.000 0.000 0.199 127 D C 0.441 176.519 176.300 -0.368 0.000 0.980 127 D CA 1.057 54.903 54.000 -0.256 0.000 0.831 127 D CB -0.756 39.738 40.800 -0.510 0.000 0.987 127 D HN 0.151 nan 8.370 nan 0.000 0.460 128 Y N 0.462 120.802 120.300 0.066 0.000 2.480 128 Y HA 0.145 4.695 4.550 -0.001 0.000 0.338 128 Y C 1.719 177.675 175.900 0.093 0.000 1.220 128 Y CA 0.258 58.393 58.100 0.058 0.000 1.430 128 Y CB 0.599 39.045 38.460 -0.024 0.000 1.311 128 Y HN -0.177 nan 8.280 nan 0.000 0.575 129 R N 0.891 121.559 120.500 0.280 0.000 2.365 129 R HA 0.150 4.489 4.340 -0.000 0.000 0.223 129 R C -1.039 175.443 176.300 0.303 0.000 0.899 129 R CA 0.018 56.258 56.100 0.233 0.000 1.059 129 R CB 0.580 30.978 30.300 0.163 0.000 1.086 129 R HN 0.639 nan 8.270 nan 0.000 0.522 130 Y N -0.522 119.885 120.300 0.179 0.000 2.604 130 Y HA 0.504 5.054 4.550 -0.001 0.000 0.331 130 Y C -0.937 175.077 175.900 0.191 0.000 1.158 130 Y CA -0.719 57.479 58.100 0.163 0.000 1.056 130 Y CB 1.801 40.338 38.460 0.129 0.000 1.330 130 Y HN 0.060 nan 8.280 nan 0.000 0.457 131 G N 1.473 110.216 108.800 -0.094 0.000 2.342 131 G HA2 0.432 4.391 3.960 -0.000 0.000 0.297 131 G HA3 0.432 4.391 3.960 -0.000 0.000 0.297 131 G C -2.381 172.541 174.900 0.038 0.000 1.313 131 G CA -0.852 44.272 45.100 0.040 0.000 0.830 131 G HN 0.511 nan 8.290 nan 0.000 0.506 132 W N -1.168 120.207 121.300 0.125 0.000 2.929 132 W HA 0.837 5.497 4.660 -0.000 0.000 0.345 132 W C -1.260 175.235 176.519 -0.039 0.000 1.151 132 W CA -1.702 55.592 57.345 -0.084 0.000 1.111 132 W CB 1.519 30.906 29.460 -0.123 0.000 1.449 132 W HN 0.484 nan 8.180 nan 0.000 0.572 133 F N 2.196 122.082 119.950 -0.106 0.000 2.581 133 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 133 F C -0.866 174.824 175.800 -0.183 0.000 1.113 133 F CA -0.700 57.184 58.000 -0.192 0.000 0.935 133 F CB 1.394 40.251 39.000 -0.239 0.000 1.232 133 F HN 0.532 nan 8.300 nan 0.000 0.445 134 N N 0.932 119.228 118.700 -0.672 0.000 3.322 134 N HA 0.445 5.184 4.740 -0.000 0.000 0.233 134 N C -1.962 173.361 175.510 -0.311 0.000 1.399 134 N CA -1.055 51.907 53.050 -0.146 0.000 0.894 134 N CB 1.938 40.562 38.487 0.229 0.000 1.440 134 N HN 0.534 nan 8.380 nan 0.000 0.503 135 T N -0.999 113.557 114.554 0.003 0.000 2.918 135 T HA 0.773 5.122 4.350 -0.000 0.000 0.286 135 T C -0.599 174.205 174.700 0.173 0.000 1.026 135 T CA -0.010 62.116 62.100 0.043 0.000 1.031 135 T CB 1.368 70.278 68.868 0.070 0.000 1.046 135 T HN 0.736 nan 8.240 nan 0.000 0.479 136 S N 2.501 118.332 115.700 0.219 0.000 3.287 136 S HA 0.751 5.221 4.470 -0.000 0.000 0.324 136 S C -1.915 172.781 174.600 0.160 0.000 1.205 136 S CA -0.798 57.559 58.200 0.261 0.000 1.020 136 S CB 0.392 63.757 63.200 0.276 0.000 1.398 136 S HN 0.755 nan 8.310 nan 0.000 0.679 137 L N 1.573 122.878 121.223 0.138 0.000 2.388 137 L HA 0.642 4.981 4.340 -0.000 0.000 0.264 137 L C -1.001 175.881 176.870 0.020 0.000 0.998 137 L CA -0.755 54.091 54.840 0.010 0.000 0.817 137 L CB 1.880 43.861 42.059 -0.130 0.000 1.338 137 L HN 0.576 nan 8.230 nan 0.000 0.414 138 I N 3.082 123.631 120.570 -0.035 0.000 2.359 138 I HA 0.323 4.492 4.170 -0.000 0.000 0.294 138 I C -1.002 175.050 176.117 -0.109 0.000 0.987 138 I CA -0.589 60.680 61.300 -0.052 0.000 1.225 138 I CB 1.980 39.951 38.000 -0.049 0.000 1.366 138 I HN 0.282 nan 8.210 nan 0.000 0.466 139 L N 7.419 128.571 121.223 -0.118 0.000 2.427 139 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 139 L C -0.361 176.415 176.870 -0.157 0.000 0.989 139 L CA -0.309 54.407 54.840 -0.208 0.000 0.865 139 L CB 1.427 43.339 42.059 -0.244 0.000 1.209 139 L HN 0.570 nan 8.230 nan 0.000 0.430 140 E N 2.954 123.075 120.200 -0.132 0.000 2.290 140 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 140 E C 1.043 177.630 176.600 -0.021 0.000 1.035 140 E CA 0.507 56.861 56.400 -0.077 0.000 0.873 140 E CB 1.197 30.857 29.700 -0.066 0.000 1.029 140 E HN 0.817 nan 8.360 nan 0.000 0.419 141 G N 5.124 113.912 108.800 -0.020 0.000 2.679 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G C 1.456 176.389 174.900 0.055 0.000 1.267 141 G CA 0.748 45.862 45.100 0.024 0.000 0.799 141 G HN 0.542 nan 8.290 nan 0.000 0.606 142 R N 0.826 121.327 120.500 0.002 0.000 2.122 142 R HA -0.109 4.230 4.340 -0.000 0.000 0.236 142 R C 2.547 178.877 176.300 0.051 0.000 1.129 142 R CA 2.206 58.310 56.100 0.006 0.000 0.925 142 R CB -1.183 29.092 30.300 -0.041 0.000 0.850 142 R HN 0.483 nan 8.270 nan 0.000 0.431 143 K N -1.105 119.322 120.400 0.044 0.000 2.020 143 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 143 K C 2.220 178.930 176.600 0.182 0.000 1.050 143 K CA 1.937 58.272 56.287 0.079 0.000 0.929 143 K CB -0.497 32.023 32.500 0.033 0.000 0.714 143 K HN 0.175 nan 8.250 nan 0.000 0.443 144 Y N 1.566 121.867 120.300 0.002 0.000 2.165 144 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 144 Y C 1.795 177.787 175.900 0.154 0.000 1.155 144 Y CA 1.346 59.470 58.100 0.040 0.000 1.164 144 Y CB -0.417 38.013 38.460 -0.050 0.000 0.978 144 Y HN 0.057 nan 8.280 nan 0.000 0.513 145 L N -0.270 121.030 121.223 0.128 0.000 2.012 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 145 L C 2.534 179.446 176.870 0.069 0.000 1.073 145 L CA 1.955 56.822 54.840 0.045 0.000 0.748 145 L CB -0.657 41.450 42.059 0.079 0.000 0.891 145 L HN 0.307 nan 8.230 nan 0.000 0.431 146 Q N -1.347 118.509 119.800 0.093 0.000 2.124 146 Q HA -0.266 4.073 4.340 -0.000 0.000 0.202 146 Q C 1.982 178.039 176.000 0.094 0.000 0.977 146 Q CA 1.909 57.750 55.803 0.063 0.000 0.850 146 Q CB -0.447 28.327 28.738 0.060 0.000 0.901 146 Q HN 0.552 nan 8.270 nan 0.000 0.429 147 W N 1.986 123.271 121.300 -0.025 0.000 2.332 147 W HA -0.176 4.484 4.660 -0.000 0.000 0.321 147 W C 1.854 178.343 176.519 -0.049 0.000 1.219 147 W CA 1.354 58.687 57.345 -0.019 0.000 1.277 147 W CB -0.423 29.062 29.460 0.043 0.000 1.161 147 W HN 0.001 nan 8.180 nan 0.000 0.476 148 L N -0.178 121.141 121.223 0.160 0.000 2.021 148 L HA -0.343 3.997 4.340 -0.000 0.000 0.215 148 L C 2.446 179.267 176.870 -0.083 0.000 1.074 148 L CA 2.132 56.947 54.840 -0.043 0.000 0.760 148 L CB -1.346 40.646 42.059 -0.112 0.000 0.889 148 L HN 0.014 nan 8.230 nan 0.000 0.433 149 T N -1.121 113.421 114.554 -0.019 0.000 2.652 149 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 149 T C 1.763 176.376 174.700 -0.146 0.000 1.039 149 T CA 1.779 63.867 62.100 -0.020 0.000 1.153 149 T CB -0.186 68.612 68.868 -0.117 0.000 0.863 149 T HN 0.414 nan 8.240 nan 0.000 0.428 150 E N 0.399 120.471 120.200 -0.214 0.000 2.058 150 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 150 E C 2.432 178.866 176.600 -0.278 0.000 0.997 150 E CA 1.083 57.337 56.400 -0.243 0.000 0.801 150 E CB 0.033 29.591 29.700 -0.236 0.000 0.746 150 E HN 0.120 nan 8.360 nan 0.000 0.450 151 R N 0.471 120.715 120.500 -0.427 0.000 2.097 151 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 151 R C 2.471 178.635 176.300 -0.227 0.000 1.135 151 R CA 1.415 57.262 56.100 -0.422 0.000 0.934 151 R CB -0.919 28.972 30.300 -0.681 0.000 0.846 151 R HN 0.269 nan 8.270 nan 0.000 0.431 152 L N -0.433 120.714 121.223 -0.128 0.000 2.042 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 152 L C 2.234 179.100 176.870 -0.006 0.000 1.076 152 L CA 1.804 56.615 54.840 -0.048 0.000 0.749 152 L CB -0.711 41.447 42.059 0.164 0.000 0.893 152 L HN 0.284 nan 8.230 nan 0.000 0.432 153 T N -0.295 114.267 114.554 0.012 0.000 2.684 153 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 153 T C 1.663 176.326 174.700 -0.063 0.000 1.036 153 T CA 1.824 63.907 62.100 -0.028 0.000 1.148 153 T CB -0.290 68.475 68.868 -0.172 0.000 0.863 153 T HN 0.605 nan 8.240 nan 0.000 0.436 154 E N 0.835 120.975 120.200 -0.100 0.000 2.265 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 154 E C 2.120 178.683 176.600 -0.062 0.000 0.996 154 E CA 0.670 57.023 56.400 -0.079 0.000 0.832 154 E CB -0.136 29.509 29.700 -0.092 0.000 0.756 154 E HN 0.232 nan 8.360 nan 0.000 0.491 155 R N 0.133 120.563 120.500 -0.117 0.000 2.307 155 R HA 0.029 4.368 4.340 -0.000 0.000 0.199 155 R C 1.188 177.412 176.300 -0.127 0.000 1.000 155 R CA 0.861 56.857 56.100 -0.173 0.000 1.023 155 R CB 0.362 30.369 30.300 -0.487 0.000 0.908 155 R HN 0.524 nan 8.270 nan 0.000 0.473 156 G N 0.509 109.271 108.800 -0.064 0.000 2.175 156 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.244 156 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.244 156 G C 0.244 175.154 174.900 0.017 0.000 0.982 156 G CA 0.186 45.287 45.100 0.001 0.000 0.641 156 G HN 0.143 nan 8.290 nan 0.000 0.527 157 V N 0.741 120.639 119.914 -0.027 0.000 2.637 157 V HA 0.390 4.510 4.120 -0.000 0.000 0.296 157 V C 0.769 176.982 176.094 0.199 0.000 1.046 157 V CA 0.069 62.372 62.300 0.005 0.000 1.066 157 V CB 1.163 32.918 31.823 -0.114 0.000 0.968 157 V HN 0.337 nan 8.190 nan 0.000 0.483 158 K N 3.807 124.332 120.400 0.209 0.000 2.159 158 K HA 0.636 4.956 4.320 -0.000 0.000 0.266 158 K C -1.183 175.697 176.600 0.466 0.000 0.975 158 K CA -0.385 56.125 56.287 0.371 0.000 0.865 158 K CB 1.298 34.036 32.500 0.397 0.000 1.087 158 K HN 0.440 nan 8.250 nan 0.000 0.446 159 F N 1.569 121.414 119.950 -0.174 0.000 2.483 159 F HA 0.582 5.108 4.527 -0.000 0.000 0.329 159 F C -0.269 175.182 175.800 -0.582 0.000 1.064 159 F CA -1.271 56.693 58.000 -0.059 0.000 0.986 159 F CB 0.645 39.597 39.000 -0.081 0.000 1.218 159 F HN 0.290 nan 8.300 nan 0.000 0.484 160 F N 1.471 121.746 119.950 0.542 0.000 2.623 160 F HA 0.336 4.862 4.527 -0.000 0.000 0.323 160 F C -0.895 175.144 175.800 0.399 0.000 1.158 160 F CA -0.811 57.413 58.000 0.372 0.000 1.030 160 F CB 1.308 40.495 39.000 0.312 0.000 1.280 160 F HN 0.131 nan 8.300 nan 0.000 0.474 161 L N 5.652 127.113 121.223 0.398 0.000 2.433 161 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 161 L C -0.397 176.544 176.870 0.117 0.000 1.128 161 L CA 0.356 55.387 54.840 0.317 0.000 0.875 161 L CB -0.445 41.725 42.059 0.184 0.000 1.171 161 L HN 0.520 nan 8.230 nan 0.000 0.463 162 R N 4.553 125.069 120.500 0.028 0.000 2.629 162 R HA 0.400 4.739 4.340 -0.000 0.000 0.266 162 R C -1.202 175.034 176.300 -0.106 0.000 1.051 162 R CA -0.890 55.135 56.100 -0.127 0.000 0.895 162 R CB 1.791 31.839 30.300 -0.420 0.000 1.246 162 R HN 0.453 nan 8.270 nan 0.000 0.459 163 K N 1.893 122.219 120.400 -0.122 0.000 2.535 163 K HA 0.341 4.661 4.320 -0.000 0.000 0.253 163 K C -0.725 175.808 176.600 -0.111 0.000 0.953 163 K CA -0.538 55.678 56.287 -0.120 0.000 0.863 163 K CB 1.928 34.350 32.500 -0.130 0.000 1.111 163 K HN 0.307 nan 8.250 nan 0.000 0.431 164 V N 3.479 123.340 119.914 -0.088 0.000 2.583 164 V HA 0.072 4.192 4.120 -0.000 0.000 0.287 164 V C 1.367 177.391 176.094 -0.116 0.000 1.051 164 V CA 0.053 62.308 62.300 -0.076 0.000 1.010 164 V CB 1.394 33.198 31.823 -0.033 0.000 0.988 164 V HN 0.880 nan 8.190 nan 0.000 0.478 165 E N 2.515 122.646 120.200 -0.114 0.000 2.340 165 E HA 0.094 4.444 4.350 -0.000 0.000 0.198 165 E C 0.566 177.079 176.600 -0.145 0.000 0.961 165 E CA 0.716 57.044 56.400 -0.120 0.000 0.905 165 E CB 0.720 30.362 29.700 -0.096 0.000 0.884 165 E HN 0.836 nan 8.360 nan 0.000 0.491 166 S N -1.838 113.770 115.700 -0.154 0.000 2.567 166 S HA 0.260 4.729 4.470 -0.000 0.000 0.270 166 S C -0.070 174.459 174.600 -0.119 0.000 1.152 166 S CA -0.772 57.326 58.200 -0.171 0.000 0.835 166 S CB 0.210 63.354 63.200 -0.094 0.000 1.115 166 S HN 0.011 nan 8.310 nan 0.000 0.459 167 F N 1.123 121.094 119.950 0.036 0.000 2.259 167 F HA 0.209 4.736 4.527 -0.000 0.000 0.298 167 F C 2.557 178.297 175.800 -0.100 0.000 1.088 167 F CA 1.175 59.209 58.000 0.057 0.000 1.358 167 F CB -0.523 38.591 39.000 0.191 0.000 1.040 167 F HN 0.896 nan 8.300 nan 0.000 0.505 168 E N 0.624 120.772 120.200 -0.087 0.000 2.070 168 E HA -0.304 4.045 4.350 -0.000 0.000 0.197 168 E C 2.202 178.514 176.600 -0.479 0.000 1.004 168 E CA 1.683 57.589 56.400 -0.822 0.000 0.805 168 E CB -0.155 29.151 29.700 -0.656 0.000 0.744 168 E HN 0.532 nan 8.360 nan 0.000 0.451 169 E N -0.293 119.776 120.200 -0.218 0.000 2.035 169 E HA -0.239 4.111 4.350 -0.000 0.000 0.204 169 E C 2.086 178.640 176.600 -0.077 0.000 1.025 169 E CA 2.315 58.640 56.400 -0.125 0.000 0.835 169 E CB -0.006 29.648 29.700 -0.078 0.000 0.764 169 E HN 0.236 nan 8.360 nan 0.000 0.457 170 V N 0.957 120.869 119.914 -0.004 0.000 2.490 170 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 170 V C 2.356 178.461 176.094 0.019 0.000 1.061 170 V CA 1.778 64.112 62.300 0.058 0.000 1.064 170 V CB -1.075 30.826 31.823 0.130 0.000 0.670 170 V HN 0.430 nan 8.190 nan 0.000 0.461 171 A N 0.102 122.908 122.820 -0.022 0.000 1.840 171 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 171 A C 2.371 179.927 177.584 -0.046 0.000 1.198 171 A CA 1.146 53.182 52.037 -0.003 0.000 0.608 171 A CB -0.548 18.475 19.000 0.039 0.000 0.839 171 A HN 0.322 nan 8.150 nan 0.000 0.443 172 R N -0.302 120.117 120.500 -0.135 0.000 2.185 172 R HA -0.181 4.158 4.340 -0.000 0.000 0.247 172 R C 2.134 178.409 176.300 -0.043 0.000 1.159 172 R CA 1.278 57.325 56.100 -0.088 0.000 0.988 172 R CB -1.088 29.142 30.300 -0.116 0.000 0.871 172 R HN 0.591 nan 8.270 nan 0.000 0.458 173 G N -1.189 107.590 108.800 -0.036 0.000 2.402 173 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.216 173 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.216 173 G C 1.004 175.900 174.900 -0.006 0.000 1.162 173 G CA 1.135 46.227 45.100 -0.012 0.000 0.777 173 G HN 0.523 nan 8.290 nan 0.000 0.539 174 G N -1.803 106.995 108.800 -0.003 0.000 2.902 174 G HA2 0.291 4.251 3.960 -0.000 0.000 0.215 174 G HA3 0.291 4.251 3.960 -0.000 0.000 0.215 174 G C 0.374 175.270 174.900 -0.006 0.000 0.976 174 G CA 0.161 45.259 45.100 -0.003 0.000 0.794 174 G HN 1.105 nan 8.290 nan 0.000 0.557 175 A N 0.776 123.593 122.820 -0.006 0.000 2.524 175 A HA 0.512 4.832 4.320 -0.000 0.000 0.250 175 A C 1.092 178.681 177.584 0.008 0.000 1.078 175 A CA 1.000 53.030 52.037 -0.012 0.000 0.761 175 A CB 0.306 19.300 19.000 -0.011 0.000 1.012 175 A HN 0.145 nan 8.150 nan 0.000 0.500 176 D N 1.321 121.723 120.400 0.002 0.000 2.146 176 D HA 0.065 4.704 4.640 -0.000 0.000 0.209 176 D C 0.626 176.929 176.300 0.005 0.000 0.973 176 D CA 1.343 55.345 54.000 0.004 0.000 0.860 176 D CB -0.024 40.774 40.800 -0.003 0.000 1.015 176 D HN 0.314 nan 8.370 nan 0.000 0.465 177 V N 1.085 121.011 119.914 0.020 0.000 2.850 177 V HA 0.443 4.563 4.120 -0.000 0.000 0.315 177 V C 0.061 176.154 176.094 -0.003 0.000 1.064 177 V CA -0.669 61.645 62.300 0.024 0.000 0.979 177 V CB 2.558 34.447 31.823 0.110 0.000 1.039 177 V HN -0.008 nan 8.190 nan 0.000 0.452 178 I N 3.607 124.159 120.570 -0.029 0.000 2.571 178 I HA 0.470 4.639 4.170 -0.000 0.000 0.289 178 I C -1.126 174.957 176.117 -0.057 0.000 1.115 178 I CA -0.325 60.956 61.300 -0.032 0.000 1.045 178 I CB 2.225 40.217 38.000 -0.013 0.000 1.238 178 I HN 0.389 nan 8.210 nan 0.000 0.424 179 I N 5.261 125.816 120.570 -0.025 0.000 2.354 179 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 179 I C 0.076 176.234 176.117 0.069 0.000 1.007 179 I CA -0.391 60.901 61.300 -0.014 0.000 1.167 179 I CB 1.310 39.289 38.000 -0.036 0.000 1.320 179 I HN 0.584 nan 8.210 nan 0.000 0.458 180 N N 6.642 125.414 118.700 0.120 0.000 2.415 180 N HA 0.176 4.916 4.740 -0.000 0.000 0.250 180 N C -0.703 174.995 175.510 0.312 0.000 1.127 180 N CA -0.291 52.935 53.050 0.294 0.000 0.945 180 N CB 0.672 39.434 38.487 0.459 0.000 1.196 180 N HN 0.644 nan 8.380 nan 0.000 0.499 181 C N 2.824 122.270 119.300 0.243 0.000 2.975 181 C HA 0.157 4.617 4.460 -0.000 0.000 0.234 181 C C 1.551 176.677 174.990 0.226 0.000 1.666 181 C CA -0.660 58.507 59.018 0.248 0.000 1.534 181 C CB -1.249 26.587 27.740 0.161 0.000 2.642 181 C HN 0.735 nan 8.230 nan 0.000 0.516 182 T N -1.866 112.825 114.554 0.228 0.000 3.219 182 T HA 0.411 4.760 4.350 -0.000 0.000 0.249 182 T C 1.346 176.203 174.700 0.260 0.000 1.099 182 T CA 0.702 62.931 62.100 0.214 0.000 0.988 182 T CB 0.060 69.019 68.868 0.151 0.000 0.999 182 T HN 0.965 nan 8.240 nan 0.000 0.550 183 G N 2.082 111.016 108.800 0.224 0.000 2.602 183 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G C 0.996 175.881 174.900 -0.026 0.000 1.301 183 G CA 1.248 46.436 45.100 0.147 0.000 0.974 183 G HN 1.019 nan 8.290 nan 0.000 0.547 184 V N -2.852 116.895 119.914 -0.277 0.000 2.469 184 V HA -0.133 3.986 4.120 -0.000 0.000 0.251 184 V C 2.243 178.239 176.094 -0.163 0.000 1.064 184 V CA 2.705 64.792 62.300 -0.355 0.000 1.066 184 V CB -0.797 30.582 31.823 -0.740 0.000 0.667 184 V HN 0.669 nan 8.190 nan 0.000 0.461 185 W N 0.522 121.909 121.300 0.146 0.000 3.204 185 W HA 0.410 5.070 4.660 -0.000 0.000 0.249 185 W C 2.349 178.835 176.519 -0.055 0.000 1.322 185 W CA 0.263 57.651 57.345 0.071 0.000 1.593 185 W CB -0.867 28.629 29.460 0.061 0.000 1.122 185 W HN 0.430 nan 8.180 nan 0.000 0.710 186 A N 0.927 123.758 122.820 0.018 0.000 1.972 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.411 179.908 177.584 -0.145 0.000 1.169 186 A CA 1.926 53.842 52.037 -0.200 0.000 0.635 186 A CB -1.129 17.376 19.000 -0.824 0.000 0.810 186 A HN 0.277 nan 8.150 nan 0.000 0.446 187 G N -0.465 108.287 108.800 -0.080 0.000 2.450 187 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 187 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 187 G C 1.469 176.362 174.900 -0.011 0.000 1.130 187 G CA 1.229 46.317 45.100 -0.020 0.000 0.760 187 G HN 0.327 nan 8.290 nan 0.000 0.557 188 V N 1.000 120.907 119.914 -0.012 0.000 2.295 188 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 188 V C 2.847 178.890 176.094 -0.085 0.000 1.049 188 V CA 1.435 63.710 62.300 -0.042 0.000 1.024 188 V CB -0.401 31.399 31.823 -0.039 0.000 0.648 188 V HN 0.368 nan 8.190 nan 0.000 0.447 189 L N -0.581 120.552 121.223 -0.150 0.000 2.353 189 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 189 L C 1.089 177.886 176.870 -0.121 0.000 1.133 189 L CA 1.050 55.694 54.840 -0.326 0.000 0.798 189 L CB -0.196 41.420 42.059 -0.738 0.000 0.922 189 L HN 0.550 nan 8.230 nan 0.000 0.445 190 Q N -0.398 119.429 119.800 0.044 0.000 2.613 190 Q HA 0.228 4.567 4.340 -0.000 0.000 0.231 190 Q C -2.749 173.314 176.000 0.105 0.000 0.879 190 Q CA -1.234 54.665 55.803 0.160 0.000 1.083 190 Q CB 1.474 30.432 28.738 0.367 0.000 1.588 190 Q HN -0.189 nan 8.270 nan 0.000 0.500 191 P HA 0.089 nan 4.420 nan 0.000 0.266 191 P C -1.041 176.304 177.300 0.076 0.000 1.193 191 P CA 0.544 63.680 63.100 0.061 0.000 0.770 191 P CB 0.404 32.136 31.700 0.053 0.000 0.836 192 D N 2.741 123.185 120.400 0.075 0.000 2.362 192 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 192 D C -2.166 174.189 176.300 0.092 0.000 1.329 192 D CA -1.505 52.553 54.000 0.098 0.000 0.944 192 D CB 0.604 41.498 40.800 0.158 0.000 1.471 192 D HN 0.056 nan 8.370 nan 0.000 0.533 193 P HA -0.025 nan 4.420 nan 0.000 0.231 193 P C 1.574 178.917 177.300 0.072 0.000 1.158 193 P CA 0.275 63.417 63.100 0.070 0.000 0.763 193 P CB 0.463 32.196 31.700 0.054 0.000 0.805 194 L N -1.652 119.619 121.223 0.081 0.000 2.179 194 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 194 L C 1.239 178.163 176.870 0.090 0.000 1.096 194 L CA 0.170 55.057 54.840 0.078 0.000 0.779 194 L CB -0.456 41.648 42.059 0.076 0.000 0.922 194 L HN 0.066 nan 8.230 nan 0.000 0.443 195 L N 0.906 122.198 121.223 0.115 0.000 2.367 195 L HA 0.208 4.547 4.340 -0.000 0.000 0.275 195 L C -0.398 176.514 176.870 0.071 0.000 1.129 195 L CA 0.667 55.575 54.840 0.112 0.000 0.839 195 L CB 0.707 42.848 42.059 0.136 0.000 1.133 195 L HN 0.151 nan 8.230 nan 0.000 0.453 196 Q N 5.778 125.587 119.800 0.015 0.000 2.482 196 Q HA 0.462 4.802 4.340 -0.000 0.000 0.286 196 Q C -2.640 173.224 176.000 -0.228 0.000 1.007 196 Q CA -1.763 54.003 55.803 -0.063 0.000 0.801 196 Q CB 2.633 31.357 28.738 -0.023 0.000 1.455 196 Q HN 0.439 nan 8.270 nan 0.000 0.398 197 P HA 0.066 nan 4.420 nan 0.000 0.276 197 P C -0.547 176.574 177.300 -0.297 0.000 1.235 197 P CA 0.022 62.686 63.100 -0.726 0.000 0.772 197 P CB 0.696 31.387 31.700 -1.682 0.000 0.871 198 G N 3.912 112.615 108.800 -0.162 0.000 3.288 198 G HA2 0.200 4.160 3.960 -0.000 0.000 0.337 198 G HA3 0.200 4.160 3.960 -0.000 0.000 0.337 198 G C 0.191 174.987 174.900 -0.174 0.000 1.142 198 G CA -0.557 44.502 45.100 -0.069 0.000 1.304 198 G HN 0.461 nan 8.290 nan 0.000 0.475 199 R N 1.296 121.802 120.500 0.009 0.000 2.585 199 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 199 R C 0.155 176.424 176.300 -0.052 0.000 1.018 199 R CA 0.512 56.640 56.100 0.047 0.000 1.072 199 R CB 0.472 30.884 30.300 0.188 0.000 0.953 199 R HN 0.424 nan 8.270 nan 0.000 0.419 200 G N 3.086 111.817 108.800 -0.115 0.000 2.741 200 G HA2 0.195 4.154 3.960 -0.000 0.000 0.293 200 G HA3 0.195 4.154 3.960 -0.000 0.000 0.293 200 G C -1.732 173.134 174.900 -0.057 0.000 1.457 200 G CA -0.548 44.510 45.100 -0.069 0.000 1.098 200 G HN 0.600 nan 8.290 nan 0.000 0.536 201 Q N 0.911 120.705 119.800 -0.009 0.000 2.215 201 Q HA 0.822 5.162 4.340 -0.000 0.000 0.256 201 Q C -0.149 175.857 176.000 0.010 0.000 0.972 201 Q CA -0.889 54.918 55.803 0.005 0.000 0.889 201 Q CB 1.895 30.647 28.738 0.024 0.000 1.281 201 Q HN 0.715 nan 8.270 nan 0.000 0.456 202 I N -1.271 119.328 120.570 0.049 0.000 3.279 202 I HA 0.587 4.756 4.170 -0.000 0.000 0.315 202 I C -1.340 174.835 176.117 0.096 0.000 1.225 202 I CA -1.336 59.990 61.300 0.042 0.000 0.947 202 I CB 2.123 40.177 38.000 0.090 0.000 1.293 202 I HN 0.543 nan 8.210 nan 0.000 0.468 203 I N 1.592 122.211 120.570 0.082 0.000 2.534 203 I HA 0.416 4.585 4.170 -0.000 0.000 0.288 203 I C -0.648 175.555 176.117 0.143 0.000 1.077 203 I CA -0.673 60.698 61.300 0.118 0.000 1.051 203 I CB 2.231 40.302 38.000 0.119 0.000 1.234 203 I HN 0.516 nan 8.210 nan 0.000 0.425 204 K N 4.203 124.724 120.400 0.202 0.000 2.143 204 K HA 0.743 5.063 4.320 -0.000 0.000 0.272 204 K C -1.071 175.608 176.600 0.132 0.000 1.001 204 K CA -0.566 55.823 56.287 0.170 0.000 0.915 204 K CB 2.582 35.223 32.500 0.235 0.000 1.047 204 K HN 0.297 nan 8.250 nan 0.000 0.458 205 V N 1.678 121.646 119.914 0.090 0.000 3.087 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 205 V C -1.724 174.391 176.094 0.035 0.000 1.187 205 V CA -0.832 61.526 62.300 0.096 0.000 0.999 205 V CB 2.486 34.392 31.823 0.138 0.000 1.049 205 V HN 0.768 nan 8.190 nan 0.000 0.431 206 D N 3.519 123.948 120.400 0.048 0.000 2.359 206 D HA 0.724 5.364 4.640 -0.000 0.000 0.230 206 D C -0.223 176.055 176.300 -0.038 0.000 1.118 206 D CA 0.372 54.382 54.000 0.017 0.000 0.844 206 D CB 1.396 42.233 40.800 0.062 0.000 1.059 206 D HN 0.903 nan 8.370 nan 0.000 0.493 207 A N 4.817 127.493 122.820 -0.240 0.000 3.044 207 A HA 0.366 4.686 4.320 -0.000 0.000 0.289 207 A C -2.185 174.921 177.584 -0.797 0.000 1.236 207 A CA -0.840 50.709 52.037 -0.813 0.000 0.871 207 A CB 0.833 19.150 19.000 -1.138 0.000 1.424 207 A HN 0.386 nan 8.150 nan 0.000 0.564 208 P HA -0.147 nan 4.420 nan 0.000 0.223 208 P C 1.085 178.408 177.300 0.037 0.000 1.144 208 P CA 1.274 64.348 63.100 -0.043 0.000 0.783 208 P CB -0.226 31.553 31.700 0.131 0.000 0.771 209 W N -0.673 120.643 121.300 0.027 0.000 3.047 209 W HA 0.221 4.881 4.660 -0.000 0.000 0.250 209 W C -0.195 176.340 176.519 0.027 0.000 1.314 209 W CA -0.363 56.995 57.345 0.023 0.000 1.540 209 W CB -1.227 28.243 29.460 0.017 0.000 1.127 209 W HN -0.257 nan 8.180 nan 0.000 0.679 210 L N 3.193 124.131 121.223 -0.476 0.000 2.278 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 210 L C 0.989 177.807 176.870 -0.087 0.000 1.072 210 L CA -0.367 54.327 54.840 -0.243 0.000 0.819 210 L CB 0.781 42.645 42.059 -0.324 0.000 1.176 210 L HN -0.047 nan 8.230 nan 0.000 0.435 211 K N 1.515 121.921 120.400 0.010 0.000 2.358 211 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 211 K C -0.239 176.383 176.600 0.036 0.000 1.030 211 K CA 0.005 56.309 56.287 0.029 0.000 1.097 211 K CB 0.457 32.991 32.500 0.056 0.000 0.862 211 K HN 0.536 nan 8.250 nan 0.000 0.534 212 N N 1.111 119.842 118.700 0.050 0.000 2.240 212 N HA 0.268 5.008 4.740 -0.000 0.000 0.302 212 N C -0.521 175.024 175.510 0.059 0.000 1.106 212 N CA -0.654 52.400 53.050 0.007 0.000 0.778 212 N CB 1.314 39.846 38.487 0.075 0.000 1.431 212 N HN -0.100 nan 8.380 nan 0.000 0.479 213 F N -0.073 119.915 119.950 0.065 0.000 2.380 213 F HA 0.733 5.260 4.527 -0.000 0.000 0.325 213 F C -0.161 175.724 175.800 0.142 0.000 1.136 213 F CA -0.740 57.294 58.000 0.057 0.000 1.171 213 F CB 0.476 39.473 39.000 -0.006 0.000 1.230 213 F HN 0.254 nan 8.300 nan 0.000 0.554 214 I N 3.562 124.391 120.570 0.431 0.000 2.571 214 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 214 I C -1.221 175.006 176.117 0.183 0.000 1.134 214 I CA -0.364 61.110 61.300 0.289 0.000 1.052 214 I CB 1.954 40.059 38.000 0.175 0.000 1.237 214 I HN 0.590 nan 8.210 nan 0.000 0.435 215 I N 5.339 125.966 120.570 0.095 0.000 2.439 215 I HA 0.315 4.484 4.170 -0.000 0.000 0.285 215 I C 0.359 176.261 176.117 -0.358 0.000 1.021 215 I CA -0.365 60.888 61.300 -0.078 0.000 1.091 215 I CB 2.290 40.252 38.000 -0.065 0.000 1.242 215 I HN 0.585 nan 8.210 nan 0.000 0.439 216 T N 1.504 115.821 114.554 -0.394 0.000 2.927 216 T HA 0.571 4.920 4.350 -0.000 0.000 0.281 216 T C -0.551 173.801 174.700 -0.579 0.000 0.998 216 T CA -0.538 61.213 62.100 -0.581 0.000 1.019 216 T CB 1.298 69.925 68.868 -0.400 0.000 1.061 216 T HN 0.519 nan 8.240 nan 0.000 0.518 217 H N -0.224 118.676 119.070 -0.284 0.000 2.877 217 H HA 0.453 5.009 4.556 -0.000 0.000 0.347 217 H C -1.405 173.991 175.328 0.113 0.000 1.042 217 H CA -0.654 55.351 56.048 -0.073 0.000 1.276 217 H CB 1.593 31.242 29.762 -0.189 0.000 1.681 217 H HN 0.646 nan 8.280 nan 0.000 0.521 218 D N 4.195 124.727 120.400 0.220 0.000 2.460 218 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 218 D C 1.018 177.396 176.300 0.131 0.000 1.079 218 D CA -0.257 53.846 54.000 0.173 0.000 0.864 218 D CB 0.962 41.834 40.800 0.120 0.000 1.048 218 D HN 0.565 nan 8.370 nan 0.000 0.523 219 L N 2.529 123.830 121.223 0.129 0.000 2.129 219 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 219 L C 1.813 178.698 176.870 0.026 0.000 1.087 219 L CA 1.210 56.092 54.840 0.070 0.000 0.757 219 L CB -0.120 41.966 42.059 0.045 0.000 0.896 219 L HN 0.441 nan 8.230 nan 0.000 0.434 220 E N -0.094 120.125 120.200 0.030 0.000 2.030 220 E HA -0.136 4.213 4.350 -0.000 0.000 0.189 220 E C 2.204 178.807 176.600 0.004 0.000 0.974 220 E CA 0.360 56.767 56.400 0.011 0.000 0.807 220 E CB -0.113 29.597 29.700 0.016 0.000 0.771 220 E HN 0.276 nan 8.360 nan 0.000 0.451 221 R N 0.575 121.087 120.500 0.021 0.000 2.249 221 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 221 R C 0.419 176.715 176.300 -0.007 0.000 1.121 221 R CA 0.773 56.885 56.100 0.020 0.000 0.997 221 R CB -0.253 30.074 30.300 0.046 0.000 0.867 221 R HN 0.261 nan 8.270 nan 0.000 0.465 222 G N -0.004 108.776 108.800 -0.032 0.000 2.707 222 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.686 222 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.686 222 G C -0.516 174.312 174.900 -0.120 0.000 1.315 222 G CA -0.551 44.480 45.100 -0.115 0.000 0.832 222 G HN 0.192 nan 8.290 nan 0.000 0.573 223 I N 0.820 121.219 120.570 -0.285 0.000 2.588 223 I HA 0.361 4.531 4.170 -0.000 0.000 0.283 223 I C 0.758 176.789 176.117 -0.143 0.000 1.119 223 I CA -0.025 61.068 61.300 -0.345 0.000 1.419 223 I CB 0.080 37.670 38.000 -0.684 0.000 1.394 223 I HN 0.828 nan 8.210 nan 0.000 0.562 224 Y N 4.603 125.015 120.300 0.187 0.000 3.689 224 Y HA -0.252 4.298 4.550 -0.000 0.000 0.221 224 Y C 0.842 176.920 175.900 0.296 0.000 1.247 224 Y CA 0.224 58.520 58.100 0.326 0.000 1.671 224 Y CB -2.464 36.324 38.460 0.547 0.000 1.521 224 Y HN 0.660 nan 8.280 nan 0.000 0.632 225 N N -1.195 117.684 118.700 0.299 0.000 2.171 225 N HA 0.131 4.871 4.740 -0.000 0.000 0.212 225 N C 0.299 175.889 175.510 0.133 0.000 1.184 225 N CA 0.470 53.636 53.050 0.192 0.000 0.888 225 N CB 0.741 39.300 38.487 0.119 0.000 1.038 225 N HN 0.195 nan 8.380 nan 0.000 0.517 226 S N 1.130 116.921 115.700 0.150 0.000 2.651 226 S HA 0.517 4.987 4.470 -0.000 0.000 0.291 226 S C -2.532 172.109 174.600 0.068 0.000 1.141 226 S CA -1.402 56.857 58.200 0.099 0.000 1.027 226 S CB 1.555 64.802 63.200 0.078 0.000 1.043 226 S HN 0.023 nan 8.310 nan 0.000 0.530 227 P HA 0.220 nan 4.420 nan 0.000 0.271 227 P C -1.509 175.780 177.300 -0.018 0.000 1.218 227 P CA 0.080 63.133 63.100 -0.078 0.000 0.780 227 P CB 0.111 31.778 31.700 -0.055 0.000 0.901 228 Y N 0.233 120.491 120.300 -0.070 0.000 2.571 228 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 228 Y C -1.401 174.457 175.900 -0.069 0.000 1.076 228 Y CA -1.725 56.324 58.100 -0.085 0.000 1.029 228 Y CB 1.027 39.415 38.460 -0.119 0.000 1.308 228 Y HN 0.167 nan 8.280 nan 0.000 0.461 229 I N 4.090 124.810 120.570 0.250 0.000 2.512 229 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 229 I C -1.242 174.986 176.117 0.185 0.000 1.069 229 I CA -0.692 60.695 61.300 0.145 0.000 1.056 229 I CB 2.022 40.057 38.000 0.058 0.000 1.229 229 I HN 0.601 nan 8.210 nan 0.000 0.429 230 I N 7.706 128.364 120.570 0.146 0.000 2.468 230 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 230 I C -2.529 173.618 176.117 0.049 0.000 1.039 230 I CA -1.901 59.462 61.300 0.106 0.000 1.074 230 I CB 2.317 40.339 38.000 0.037 0.000 1.228 230 I HN 0.185 nan 8.210 nan 0.000 0.436 231 P HA 0.245 nan 4.420 nan 0.000 0.272 231 P C -0.055 177.247 177.300 0.002 0.000 1.223 231 P CA -0.050 63.054 63.100 0.006 0.000 0.784 231 P CB 0.934 32.648 31.700 0.023 0.000 0.923 232 G N 0.223 109.012 108.800 -0.019 0.000 3.086 232 G HA2 0.336 4.295 3.960 -0.000 0.000 0.282 232 G HA3 0.336 4.295 3.960 -0.000 0.000 0.282 232 G C 0.497 175.379 174.900 -0.030 0.000 1.343 232 G CA -0.759 44.324 45.100 -0.028 0.000 0.895 232 G HN 0.364 nan 8.290 nan 0.000 0.557 233 L N -0.749 120.451 121.223 -0.037 0.000 2.083 233 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 233 L C 2.553 179.408 176.870 -0.025 0.000 1.083 233 L CA 1.923 56.742 54.840 -0.034 0.000 0.752 233 L CB 0.003 42.038 42.059 -0.041 0.000 0.899 233 L HN 0.700 nan 8.230 nan 0.000 0.433 234 Q N -1.407 118.378 119.800 -0.024 0.000 2.462 234 Q HA 0.235 4.575 4.340 -0.000 0.000 0.194 234 Q C 0.660 176.648 176.000 -0.021 0.000 0.694 234 Q CA 0.409 56.203 55.803 -0.016 0.000 0.873 234 Q CB 0.642 29.376 28.738 -0.008 0.000 1.261 234 Q HN 0.300 nan 8.270 nan 0.000 0.531 235 A N 0.804 123.613 122.820 -0.019 0.000 2.259 235 A HA 0.590 4.909 4.320 -0.000 0.000 0.278 235 A C -0.504 177.060 177.584 -0.034 0.000 1.107 235 A CA -0.373 51.652 52.037 -0.020 0.000 0.828 235 A CB 0.933 19.937 19.000 0.007 0.000 1.111 235 A HN 0.189 nan 8.150 nan 0.000 0.498 236 V N 0.085 119.974 119.914 -0.041 0.000 2.581 236 V HA 0.470 4.589 4.120 -0.000 0.000 0.303 236 V C 0.022 176.112 176.094 -0.006 0.000 1.041 236 V CA -0.356 61.916 62.300 -0.046 0.000 0.907 236 V CB 1.882 33.644 31.823 -0.102 0.000 0.994 236 V HN 0.903 nan 8.190 nan 0.000 0.442 237 T N 5.899 120.461 114.554 0.014 0.000 2.749 237 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 237 T C -0.538 174.179 174.700 0.028 0.000 0.970 237 T CA -0.352 61.773 62.100 0.042 0.000 0.980 237 T CB 0.857 69.767 68.868 0.069 0.000 0.924 237 T HN 0.176 nan 8.240 nan 0.000 0.456 238 L N 3.516 124.722 121.223 -0.028 0.000 2.292 238 L HA 0.756 5.096 4.340 -0.000 0.000 0.284 238 L C 0.731 177.424 176.870 -0.295 0.000 1.065 238 L CA 0.318 55.073 54.840 -0.142 0.000 0.806 238 L CB 0.982 42.979 42.059 -0.103 0.000 1.175 238 L HN 0.873 nan 8.230 nan 0.000 0.431 239 G N 0.691 109.068 108.800 -0.705 0.000 2.708 239 G HA2 0.606 4.566 3.960 -0.000 0.000 0.289 239 G HA3 0.606 4.566 3.960 -0.000 0.000 0.289 239 G C -0.240 174.001 174.900 -1.100 0.000 1.416 239 G CA -0.043 44.359 45.100 -1.163 0.000 0.829 239 G HN 0.753 nan 8.290 nan 0.000 0.480 240 G N -1.274 107.121 108.800 -0.675 0.000 4.719 240 G HA2 0.477 4.437 3.960 -0.000 0.000 0.220 240 G HA3 0.477 4.437 3.960 -0.000 0.000 0.220 240 G C 0.089 175.005 174.900 0.026 0.000 0.663 240 G CA 1.117 46.077 45.100 -0.233 0.000 0.969 240 G HN 1.570 nan 8.290 nan 0.000 0.716 241 T N -1.985 112.625 114.554 0.093 0.000 2.906 241 T HA 0.765 5.114 4.350 -0.000 0.000 0.295 241 T C -1.701 173.171 174.700 0.287 0.000 1.061 241 T CA -1.130 61.075 62.100 0.175 0.000 1.000 241 T CB 2.730 71.664 68.868 0.109 0.000 1.103 241 T HN 0.822 nan 8.240 nan 0.000 0.486 242 F N 2.094 122.119 119.950 0.124 0.000 3.358 242 F HA 0.407 4.934 4.527 -0.000 0.000 0.396 242 F C -1.121 174.723 175.800 0.073 0.000 1.225 242 F CA -0.823 57.253 58.000 0.127 0.000 1.280 242 F CB 1.390 40.499 39.000 0.181 0.000 2.012 242 F HN 0.722 nan 8.300 nan 0.000 0.685 243 Q N 4.350 124.353 119.800 0.339 0.000 2.398 243 Q HA 0.547 4.887 4.340 -0.000 0.000 0.251 243 Q C -0.505 175.600 176.000 0.175 0.000 0.999 243 Q CA -0.824 55.111 55.803 0.219 0.000 0.874 243 Q CB 2.421 31.245 28.738 0.144 0.000 1.215 243 Q HN 0.346 nan 8.270 nan 0.000 0.470 244 V N 1.959 121.969 119.914 0.159 0.000 2.637 244 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 244 V C 1.438 177.537 176.094 0.009 0.000 1.046 244 V CA 0.973 63.324 62.300 0.085 0.000 1.066 244 V CB 0.573 32.444 31.823 0.079 0.000 0.968 244 V HN 1.113 nan 8.190 nan 0.000 0.483 245 G N 3.545 112.295 108.800 -0.083 0.000 2.184 245 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G C 0.333 175.180 174.900 -0.088 0.000 0.975 245 G CA 0.320 45.372 45.100 -0.079 0.000 0.642 245 G HN 0.803 nan 8.290 nan 0.000 0.536 246 N N -0.175 118.462 118.700 -0.104 0.000 2.444 246 N HA 0.371 5.111 4.740 -0.000 0.000 0.271 246 N C 0.361 175.798 175.510 -0.122 0.000 1.069 246 N CA -0.692 52.358 53.050 -0.001 0.000 0.965 246 N CB 0.450 38.995 38.487 0.096 0.000 1.092 246 N HN 0.295 nan 8.380 nan 0.000 0.476 247 W N 1.605 122.873 121.300 -0.053 0.000 3.005 247 W HA 0.304 4.964 4.660 -0.000 0.000 0.374 247 W C 0.090 176.670 176.519 0.101 0.000 1.076 247 W CA -0.598 56.580 57.345 -0.278 0.000 1.794 247 W CB 0.223 29.493 29.460 -0.318 0.000 1.113 247 W HN 0.327 nan 8.180 nan 0.000 0.584 248 N N 2.187 121.142 118.700 0.425 0.000 2.447 248 N HA -0.044 4.696 4.740 -0.000 0.000 0.263 248 N C 0.870 176.702 175.510 0.537 0.000 1.226 248 N CA 0.621 53.901 53.050 0.383 0.000 0.906 248 N CB 0.679 39.310 38.487 0.240 0.000 1.060 248 N HN 0.490 nan 8.380 nan 0.000 0.468 249 E N 1.132 121.628 120.200 0.493 0.000 2.463 249 E HA 0.114 4.463 4.350 -0.000 0.000 0.193 249 E C 0.140 176.844 176.600 0.173 0.000 1.041 249 E CA -0.046 56.580 56.400 0.377 0.000 0.879 249 E CB 0.311 30.285 29.700 0.458 0.000 0.997 249 E HN 0.349 nan 8.360 nan 0.000 0.478 250 I N 2.051 122.716 120.570 0.157 0.000 2.566 250 I HA 0.161 4.331 4.170 -0.000 0.000 0.303 250 I C 0.478 176.634 176.117 0.064 0.000 0.983 250 I CA -1.000 60.356 61.300 0.093 0.000 1.235 250 I CB 0.681 38.730 38.000 0.081 0.000 1.386 250 I HN 0.050 nan 8.210 nan 0.000 0.494 251 N N 3.866 122.584 118.700 0.030 0.000 2.513 251 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 251 N C -0.299 175.229 175.510 0.030 0.000 1.180 251 N CA -0.085 52.976 53.050 0.019 0.000 0.948 251 N CB 0.708 39.183 38.487 -0.020 0.000 1.083 251 N HN 0.622 nan 8.380 nan 0.000 0.455 252 N N 1.341 120.071 118.700 0.050 0.000 2.399 252 N HA 0.235 4.975 4.740 -0.000 0.000 0.295 252 N C 0.892 176.438 175.510 0.060 0.000 1.048 252 N CA -0.769 52.312 53.050 0.051 0.000 0.886 252 N CB 1.652 40.177 38.487 0.064 0.000 1.185 252 N HN 0.437 nan 8.380 nan 0.000 0.487 253 I N 0.832 121.419 120.570 0.029 0.000 2.264 253 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 253 I C 1.627 177.807 176.117 0.104 0.000 1.111 253 I CA 1.614 62.929 61.300 0.026 0.000 1.382 253 I CB -0.044 37.943 38.000 -0.022 0.000 1.060 253 I HN 0.736 nan 8.210 nan 0.000 0.418 254 Q N 0.692 120.541 119.800 0.082 0.000 2.045 254 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 254 Q C 1.833 177.897 176.000 0.106 0.000 0.991 254 Q CA 2.188 58.044 55.803 0.088 0.000 0.851 254 Q CB -0.325 28.454 28.738 0.068 0.000 0.911 254 Q HN 0.451 nan 8.270 nan 0.000 0.418 255 D N -1.070 119.391 120.400 0.101 0.000 2.104 255 D HA -0.180 4.459 4.640 -0.000 0.000 0.194 255 D C 1.798 178.162 176.300 0.106 0.000 0.994 255 D CA 1.616 55.669 54.000 0.089 0.000 0.830 255 D CB -0.501 40.345 40.800 0.078 0.000 0.959 255 D HN 0.453 nan 8.370 nan 0.000 0.452 256 H N 0.911 120.004 119.070 0.040 0.000 2.321 256 H HA -0.131 4.425 4.556 -0.000 0.000 0.295 256 H C 1.653 177.046 175.328 0.109 0.000 1.102 256 H CA 2.228 58.308 56.048 0.054 0.000 1.266 256 H CB 0.078 29.849 29.762 0.016 0.000 1.363 256 H HN 0.022 nan 8.280 nan 0.000 0.492 257 N N -0.488 118.343 118.700 0.217 0.000 2.171 257 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 257 N C 2.222 177.793 175.510 0.101 0.000 1.021 257 N CA 1.798 54.952 53.050 0.172 0.000 0.854 257 N CB -0.854 37.749 38.487 0.194 0.000 0.994 257 N HN 0.660 nan 8.380 nan 0.000 0.426 258 T N -0.045 114.554 114.554 0.076 0.000 2.849 258 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 258 T C 1.983 176.682 174.700 -0.001 0.000 1.066 258 T CA 0.700 62.826 62.100 0.043 0.000 1.130 258 T CB -0.319 68.574 68.868 0.043 0.000 0.864 258 T HN 0.126 nan 8.240 nan 0.000 0.481 259 I N -0.999 119.556 120.570 -0.026 0.000 2.235 259 I HA 0.002 4.172 4.170 -0.000 0.000 0.241 259 I C 2.588 178.636 176.117 -0.114 0.000 1.085 259 I CA 1.148 62.393 61.300 -0.093 0.000 1.378 259 I CB -0.638 37.298 38.000 -0.106 0.000 1.076 259 I HN 0.398 nan 8.210 nan 0.000 0.415 260 W N 2.907 124.056 121.300 -0.253 0.000 2.338 260 W HA -0.232 4.427 4.660 -0.000 0.000 0.304 260 W C 2.103 178.556 176.519 -0.109 0.000 1.212 260 W CA 1.909 59.118 57.345 -0.226 0.000 1.264 260 W CB -0.088 29.165 29.460 -0.344 0.000 1.142 260 W HN 0.237 nan 8.180 nan 0.000 0.512 261 E N -0.649 119.551 120.200 0.000 0.000 2.152 261 E HA -0.083 4.266 4.350 -0.000 0.000 0.192 261 E C 2.463 178.982 176.600 -0.135 0.000 0.983 261 E CA 1.076 57.449 56.400 -0.047 0.000 0.818 261 E CB -0.763 28.986 29.700 0.082 0.000 0.758 261 E HN 0.299 nan 8.360 nan 0.000 0.467 262 G N 0.762 109.495 108.800 -0.113 0.000 2.402 262 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 262 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 262 G C 1.669 176.485 174.900 -0.141 0.000 1.162 262 G CA 0.813 45.858 45.100 -0.092 0.000 0.777 262 G HN 0.300 nan 8.290 nan 0.000 0.539 263 C N -0.515 118.638 119.300 -0.245 0.000 2.457 263 C HA 0.005 4.464 4.460 -0.000 0.000 0.278 263 C C 2.996 177.806 174.990 -0.299 0.000 1.309 263 C CA 0.471 59.334 59.018 -0.260 0.000 1.735 263 C CB -1.173 26.365 27.740 -0.335 0.000 1.992 263 C HN 0.588 nan 8.230 nan 0.000 0.493 264 C N 0.759 119.770 119.300 -0.482 0.000 2.422 264 C HA -0.105 4.354 4.460 -0.000 0.000 0.279 264 C C 2.992 177.871 174.990 -0.186 0.000 1.305 264 C CA 1.284 60.039 59.018 -0.437 0.000 1.757 264 C CB -1.464 25.907 27.740 -0.615 0.000 1.962 264 C HN 0.643 nan 8.230 nan 0.000 0.499 265 R N -0.179 120.237 120.500 -0.140 0.000 2.093 265 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 265 R C 2.120 178.413 176.300 -0.012 0.000 1.101 265 R CA 1.268 57.337 56.100 -0.052 0.000 0.979 265 R CB -0.370 29.914 30.300 -0.026 0.000 0.877 265 R HN 0.527 nan 8.270 nan 0.000 0.441 266 L N 0.611 121.829 121.223 -0.009 0.000 2.109 266 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 266 L C 0.107 177.012 176.870 0.058 0.000 1.086 266 L CA 1.668 56.551 54.840 0.071 0.000 0.760 266 L CB 0.186 42.291 42.059 0.078 0.000 0.910 266 L HN -0.003 nan 8.230 nan 0.000 0.437 267 E N -1.009 119.186 120.200 -0.008 0.000 2.675 267 E HA 0.259 4.608 4.350 -0.000 0.000 0.236 267 E C -2.042 174.547 176.600 -0.019 0.000 1.059 267 E CA -2.377 54.020 56.400 -0.005 0.000 0.775 267 E CB 1.260 30.951 29.700 -0.014 0.000 1.356 267 E HN 0.102 nan 8.360 nan 0.000 0.403 268 P HA -0.163 nan 4.420 nan 0.000 0.217 268 P C 1.314 178.640 177.300 0.043 0.000 1.148 268 P CA 1.678 64.781 63.100 0.005 0.000 0.828 268 P CB 0.236 31.937 31.700 0.001 0.000 0.783 269 T N -3.303 111.306 114.554 0.092 0.000 3.051 269 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 269 T C 1.659 176.517 174.700 0.263 0.000 1.127 269 T CA 0.517 62.706 62.100 0.148 0.000 1.107 269 T CB -1.280 67.724 68.868 0.227 0.000 0.898 269 T HN 0.038 nan 8.240 nan 0.000 0.517 270 L N 1.249 122.581 121.223 0.182 0.000 2.551 270 L HA -0.088 4.252 4.340 -0.000 0.000 0.230 270 L C 2.786 179.798 176.870 0.235 0.000 1.163 270 L CA 1.317 56.241 54.840 0.140 0.000 0.826 270 L CB -0.484 41.468 42.059 -0.177 0.000 0.943 270 L HN 0.549 nan 8.230 nan 0.000 0.452 271 K N -0.850 119.681 120.400 0.218 0.000 2.209 271 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 271 K C 0.666 177.429 176.600 0.272 0.000 1.048 271 K CA 1.677 58.115 56.287 0.252 0.000 0.940 271 K CB -0.055 32.533 32.500 0.147 0.000 0.729 271 K HN 0.297 nan 8.250 nan 0.000 0.451 272 D N 0.715 121.275 120.400 0.266 0.000 2.398 272 D HA 0.160 4.800 4.640 -0.000 0.000 0.210 272 D C -0.060 176.454 176.300 0.357 0.000 1.094 272 D CA 0.070 54.212 54.000 0.237 0.000 0.839 272 D CB 0.770 41.631 40.800 0.102 0.000 0.963 272 D HN 0.348 nan 8.370 nan 0.000 0.506 273 A N 1.317 124.415 122.820 0.462 0.000 2.425 273 A HA 0.180 4.500 4.320 -0.000 0.000 0.249 273 A C 0.515 178.286 177.584 0.311 0.000 1.084 273 A CA -0.142 52.139 52.037 0.406 0.000 0.781 273 A CB 0.501 19.675 19.000 0.289 0.000 1.019 273 A HN -0.005 nan 8.150 nan 0.000 0.490 274 K N 3.549 124.078 120.400 0.214 0.000 2.211 274 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 274 K C -0.891 175.778 176.600 0.115 0.000 1.024 274 K CA -0.387 55.981 56.287 0.136 0.000 0.887 274 K CB 0.482 33.043 32.500 0.102 0.000 1.084 274 K HN 0.651 nan 8.250 nan 0.000 0.463 275 I N 5.137 125.749 120.570 0.069 0.000 2.556 275 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 275 I C 1.237 177.382 176.117 0.048 0.000 1.114 275 I CA -0.167 61.175 61.300 0.070 0.000 1.418 275 I CB 1.317 39.325 38.000 0.014 0.000 1.394 275 I HN 0.612 nan 8.210 nan 0.000 0.552 276 V N 2.736 122.690 119.914 0.068 0.000 3.605 276 V HA 0.626 4.746 4.120 -0.000 0.000 0.284 276 V C 0.472 176.597 176.094 0.052 0.000 1.386 276 V CA 0.460 62.793 62.300 0.056 0.000 1.053 276 V CB 0.122 31.988 31.823 0.072 0.000 0.857 276 V HN 0.848 nan 8.190 nan 0.000 0.436 277 G N -0.386 108.435 108.800 0.034 0.000 2.519 277 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 277 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 277 G C -1.945 172.768 174.900 -0.312 0.000 1.507 277 G CA -0.578 44.442 45.100 -0.132 0.000 0.806 277 G HN 0.172 nan 8.290 nan 0.000 0.523 278 E N -0.338 119.364 120.200 -0.830 0.000 2.314 278 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 278 E C -1.655 174.353 176.600 -0.987 0.000 0.884 278 E CA -0.604 55.453 56.400 -0.573 0.000 0.753 278 E CB 2.835 32.410 29.700 -0.210 0.000 1.213 278 E HN 0.481 nan 8.360 nan 0.000 0.432 279 Y N -0.617 119.683 120.300 0.000 0.000 2.625 279 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 279 Y C 0.046 175.919 175.900 -0.045 0.000 1.123 279 Y CA -0.927 57.159 58.100 -0.024 0.000 1.046 279 Y CB 2.305 40.742 38.460 -0.038 0.000 1.299 279 Y HN 0.429 nan 8.280 nan 0.000 0.464 280 T N -0.468 114.138 114.554 0.086 0.000 2.912 280 T HA 0.882 5.232 4.350 -0.000 0.000 0.299 280 T C -0.654 173.923 174.700 -0.206 0.000 1.052 280 T CA -0.280 61.784 62.100 -0.059 0.000 0.996 280 T CB 1.572 70.400 68.868 -0.068 0.000 1.070 280 T HN 1.170 nan 8.240 nan 0.000 0.465 281 G N 1.837 110.428 108.800 -0.350 0.000 2.695 281 G HA2 0.654 4.613 3.960 -0.000 0.000 0.290 281 G HA3 0.654 4.613 3.960 -0.000 0.000 0.290 281 G C -1.835 172.668 174.900 -0.661 0.000 1.410 281 G CA -0.813 43.992 45.100 -0.491 0.000 0.844 281 G HN 0.559 nan 8.290 nan 0.000 0.478 282 F N 0.977 120.842 119.950 -0.142 0.000 2.361 282 F HA 0.505 5.032 4.527 -0.000 0.000 0.364 282 F C 1.023 176.616 175.800 -0.346 0.000 1.117 282 F CA -0.919 56.890 58.000 -0.319 0.000 1.071 282 F CB 1.521 40.223 39.000 -0.496 0.000 1.188 282 F HN 0.078 nan 8.300 nan 0.000 0.464 283 R N 4.554 124.934 120.500 -0.200 0.000 2.389 283 R HA 0.204 4.543 4.340 -0.000 0.000 0.295 283 R C -2.291 173.907 176.300 -0.171 0.000 1.075 283 R CA -1.572 54.398 56.100 -0.218 0.000 1.005 283 R CB 0.235 30.330 30.300 -0.342 0.000 0.987 283 R HN 0.290 nan 8.270 nan 0.000 0.452 284 P HA 0.008 nan 4.420 nan 0.000 0.249 284 P C -0.246 177.040 177.300 -0.023 0.000 1.737 284 P CA 0.029 63.073 63.100 -0.094 0.000 1.128 284 P CB 0.261 31.949 31.700 -0.020 0.000 1.942 285 V N 4.564 124.472 119.914 -0.011 0.000 2.655 285 V HA 0.161 4.281 4.120 -0.000 0.000 0.300 285 V C 0.975 177.119 176.094 0.084 0.000 1.044 285 V CA 0.527 62.876 62.300 0.082 0.000 1.095 285 V CB -0.062 31.835 31.823 0.124 0.000 0.952 285 V HN 0.522 nan 8.190 nan 0.000 0.485 286 R N 4.376 124.943 120.500 0.113 0.000 2.633 286 R HA 0.269 4.609 4.340 -0.000 0.000 0.255 286 R C -2.392 173.981 176.300 0.122 0.000 1.106 286 R CA -1.093 55.069 56.100 0.104 0.000 0.959 286 R CB 2.067 32.423 30.300 0.093 0.000 1.259 286 R HN 0.403 nan 8.270 nan 0.000 0.453 287 P HA -0.229 nan 4.420 nan 0.000 0.218 287 P C -0.536 176.828 177.300 0.106 0.000 1.150 287 P CA 1.437 64.590 63.100 0.087 0.000 0.841 287 P CB 0.208 31.940 31.700 0.054 0.000 0.784 288 Q N -3.213 116.642 119.800 0.092 0.000 2.575 288 Q HA 0.332 4.672 4.340 -0.000 0.000 0.290 288 Q C -1.124 174.911 176.000 0.059 0.000 0.963 288 Q CA -0.968 54.894 55.803 0.099 0.000 0.783 288 Q CB 1.062 29.833 28.738 0.056 0.000 1.467 288 Q HN -0.267 nan 8.270 nan 0.000 0.402 289 V N 1.419 121.383 119.914 0.083 0.000 2.715 289 V HA 0.240 4.360 4.120 -0.000 0.000 0.299 289 V C 0.479 176.493 176.094 -0.133 0.000 1.054 289 V CA -0.160 62.105 62.300 -0.057 0.000 1.077 289 V CB 0.854 32.685 31.823 0.012 0.000 0.972 289 V HN 0.691 nan 8.190 nan 0.000 0.484 290 R N 4.691 124.966 120.500 -0.374 0.000 2.207 290 R HA 0.568 4.907 4.340 -0.000 0.000 0.334 290 R C -1.287 174.834 176.300 -0.298 0.000 1.013 290 R CA -0.587 55.265 56.100 -0.414 0.000 0.858 290 R CB 0.669 30.490 30.300 -0.798 0.000 1.094 290 R HN 0.493 nan 8.270 nan 0.000 0.457 291 L N 5.183 126.357 121.223 -0.082 0.000 2.563 291 L HA 0.431 4.770 4.340 -0.000 0.000 0.259 291 L C -1.637 175.268 176.870 0.059 0.000 1.034 291 L CA -0.168 54.669 54.840 -0.005 0.000 0.899 291 L CB 1.023 43.059 42.059 -0.039 0.000 1.159 291 L HN 0.879 nan 8.230 nan 0.000 0.456 292 E N 2.702 122.949 120.200 0.079 0.000 2.416 292 E HA 0.432 4.782 4.350 -0.000 0.000 0.280 292 E C -1.556 175.105 176.600 0.101 0.000 1.055 292 E CA -1.104 55.348 56.400 0.086 0.000 0.825 292 E CB 1.788 31.534 29.700 0.076 0.000 1.312 292 E HN 0.534 nan 8.360 nan 0.000 0.452 293 R N 0.595 121.128 120.500 0.056 0.000 2.531 293 R HA 0.325 4.665 4.340 -0.000 0.000 0.273 293 R C -0.734 175.581 176.300 0.024 0.000 1.070 293 R CA -0.039 56.068 56.100 0.012 0.000 1.112 293 R CB 1.002 31.300 30.300 -0.003 0.000 1.049 293 R HN 0.674 nan 8.270 nan 0.000 0.508 294 E N 2.101 122.280 120.200 -0.036 0.000 2.343 294 E HA 0.084 4.434 4.350 -0.000 0.000 0.288 294 E C -1.475 175.070 176.600 -0.091 0.000 0.907 294 E CA -0.501 55.885 56.400 -0.023 0.000 0.792 294 E CB 1.423 31.162 29.700 0.065 0.000 1.275 294 E HN 0.608 nan 8.360 nan 0.000 0.402 295 Q N 3.157 122.910 119.800 -0.079 0.000 2.260 295 Q HA 0.545 4.884 4.340 -0.000 0.000 0.242 295 Q C -0.410 175.504 176.000 -0.143 0.000 0.932 295 Q CA -0.409 55.332 55.803 -0.103 0.000 0.891 295 Q CB 1.690 30.377 28.738 -0.085 0.000 1.222 295 Q HN 0.428 nan 8.270 nan 0.000 0.453 296 L N 2.120 123.226 121.223 -0.195 0.000 2.476 296 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 296 L C -0.637 175.931 176.870 -0.503 0.000 0.965 296 L CA -0.584 54.035 54.840 -0.370 0.000 0.845 296 L CB 1.934 43.752 42.059 -0.402 0.000 1.259 296 L HN 0.476 nan 8.230 nan 0.000 0.403 297 R N 3.214 123.400 120.500 -0.523 0.000 2.254 297 R HA 0.594 4.933 4.340 -0.000 0.000 0.318 297 R C -1.479 174.482 176.300 -0.565 0.000 1.031 297 R CA -0.348 55.525 56.100 -0.378 0.000 0.905 297 R CB 1.077 31.258 30.300 -0.198 0.000 1.050 297 R HN 0.253 nan 8.270 nan 0.000 0.456 298 F N 1.523 121.480 119.950 0.013 0.000 2.828 298 F HA 0.334 4.861 4.527 -0.000 0.000 0.355 298 F C 0.930 176.737 175.800 0.012 0.000 1.200 298 F CA -0.273 57.739 58.000 0.019 0.000 1.062 298 F CB 1.629 40.645 39.000 0.026 0.000 1.351 298 F HN 0.885 nan 8.300 nan 0.000 0.504 299 G N 1.837 110.738 108.800 0.169 0.000 2.527 299 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 299 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 299 G C 0.818 175.754 174.900 0.060 0.000 1.175 299 G CA 0.142 45.301 45.100 0.099 0.000 0.962 299 G HN 0.520 nan 8.290 nan 0.000 0.560 300 S N 0.735 116.465 115.700 0.049 0.000 2.634 300 S HA 0.475 4.944 4.470 -0.000 0.000 0.221 300 S C 0.691 175.308 174.600 0.028 0.000 0.952 300 S CA 0.966 59.183 58.200 0.028 0.000 0.930 300 S CB -0.112 63.101 63.200 0.021 0.000 0.780 300 S HN 1.624 nan 8.310 nan 0.000 0.498 301 S N 1.539 117.269 115.700 0.050 0.000 2.532 301 S HA 0.534 5.004 4.470 -0.000 0.000 0.299 301 S C -0.822 173.806 174.600 0.046 0.000 1.105 301 S CA -0.988 57.240 58.200 0.047 0.000 1.018 301 S CB 1.079 64.319 63.200 0.066 0.000 1.021 301 S HN 0.038 nan 8.310 nan 0.000 0.483 302 N N 1.756 120.460 118.700 0.007 0.000 2.513 302 N HA 0.561 5.301 4.740 -0.000 0.000 0.274 302 N C -0.741 174.773 175.510 0.007 0.000 1.189 302 N CA 0.084 53.119 53.050 -0.025 0.000 0.975 302 N CB 1.422 39.881 38.487 -0.047 0.000 1.157 302 N HN 0.759 nan 8.380 nan 0.000 0.465 303 T N 1.008 115.556 114.554 -0.010 0.000 2.971 303 T HA 0.226 4.575 4.350 -0.000 0.000 0.304 303 T C -0.822 173.856 174.700 -0.038 0.000 1.038 303 T CA -0.706 61.410 62.100 0.027 0.000 1.007 303 T CB 1.759 70.721 68.868 0.156 0.000 1.055 303 T HN 0.199 nan 8.240 nan 0.000 0.451 304 E N 2.211 122.383 120.200 -0.047 0.000 2.200 304 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 304 E C -0.599 175.931 176.600 -0.116 0.000 1.015 304 E CA -0.295 56.055 56.400 -0.082 0.000 0.819 304 E CB 1.912 31.566 29.700 -0.075 0.000 1.081 304 E HN 0.282 nan 8.360 nan 0.000 0.397 305 V N 4.781 124.580 119.914 -0.190 0.000 2.715 305 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 305 V C 0.045 175.961 176.094 -0.296 0.000 1.054 305 V CA -0.703 61.406 62.300 -0.319 0.000 0.928 305 V CB 1.799 33.271 31.823 -0.585 0.000 1.007 305 V HN 0.484 nan 8.190 nan 0.000 0.437 306 I N 3.183 123.579 120.570 -0.290 0.000 2.500 306 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 306 I C -0.819 175.189 176.117 -0.182 0.000 1.063 306 I CA -0.575 60.618 61.300 -0.178 0.000 1.062 306 I CB 1.679 39.654 38.000 -0.042 0.000 1.223 306 I HN 0.638 nan 8.210 nan 0.000 0.435 307 H N 4.523 123.616 119.070 0.039 0.000 2.511 307 H HA 0.402 4.958 4.556 -0.000 0.000 0.346 307 H C -0.027 175.328 175.328 0.045 0.000 1.128 307 H CA -0.178 55.931 56.048 0.101 0.000 1.342 307 H CB 0.936 30.739 29.762 0.068 0.000 1.470 307 H HN 0.426 nan 8.280 nan 0.000 0.546 308 N N 2.349 121.207 118.700 0.263 0.000 2.827 308 N HA 0.076 4.816 4.740 -0.000 0.000 0.240 308 N C -2.049 173.673 175.510 0.354 0.000 1.352 308 N CA -0.541 52.618 53.050 0.182 0.000 0.760 308 N CB 0.220 38.800 38.487 0.155 0.000 1.426 308 N HN 0.609 nan 8.380 nan 0.000 0.561 309 Y N -0.889 119.471 120.300 0.099 0.000 2.677 309 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 309 Y C 0.491 176.264 175.900 -0.212 0.000 1.196 309 Y CA -0.749 57.382 58.100 0.052 0.000 1.059 309 Y CB 0.793 39.339 38.460 0.142 0.000 1.315 309 Y HN 0.299 nan 8.280 nan 0.000 0.455 310 G N 1.226 110.096 108.800 0.116 0.000 2.207 310 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G C -0.482 174.323 174.900 -0.159 0.000 1.053 310 G CA 0.121 45.234 45.100 0.022 0.000 0.764 310 G HN 1.111 nan 8.290 nan 0.000 0.495 311 H N 0.084 119.154 119.070 -0.001 0.000 2.566 311 H HA 0.419 4.974 4.556 -0.000 0.000 0.280 311 H C 2.259 177.147 175.328 -0.733 0.000 1.042 311 H CA 1.046 56.978 56.048 -0.195 0.000 1.168 311 H CB 0.026 29.769 29.762 -0.031 0.000 1.340 311 H HN 1.085 nan 8.280 nan 0.000 0.597 312 G N 0.985 109.598 108.800 -0.312 0.000 2.698 312 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.346 312 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.346 312 G C 1.459 176.182 174.900 -0.296 0.000 1.287 312 G CA 0.558 45.514 45.100 -0.240 0.000 0.990 312 G HN 0.600 nan 8.290 nan 0.000 0.545 313 G N -0.734 107.937 108.800 -0.216 0.000 3.523 313 G HA2 0.488 4.448 3.960 -0.000 0.000 0.270 313 G HA3 0.488 4.448 3.960 -0.000 0.000 0.270 313 G C 0.456 175.241 174.900 -0.192 0.000 1.134 313 G CA 1.095 46.160 45.100 -0.059 0.000 0.825 313 G HN 1.254 nan 8.290 nan 0.000 0.534 314 Y N -3.609 116.602 120.300 -0.147 0.000 2.768 314 Y HA 0.402 4.951 4.550 -0.000 0.000 0.249 314 Y C 1.635 177.478 175.900 -0.095 0.000 1.146 314 Y CA -1.234 56.730 58.100 -0.228 0.000 1.171 314 Y CB -0.267 37.963 38.460 -0.382 0.000 1.249 314 Y HN -0.067 nan 8.280 nan 0.000 0.567 315 G N 1.878 110.649 108.800 -0.047 0.000 2.469 315 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G C 1.380 176.318 174.900 0.063 0.000 1.150 315 G CA 1.709 46.813 45.100 0.007 0.000 0.763 315 G HN 0.458 nan 8.290 nan 0.000 0.561 316 L N 0.040 121.283 121.223 0.034 0.000 2.044 316 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 316 L C 3.158 180.180 176.870 0.253 0.000 1.075 316 L CA 1.432 56.323 54.840 0.085 0.000 0.747 316 L CB -0.836 41.214 42.059 -0.014 0.000 0.903 316 L HN 0.128 nan 8.230 nan 0.000 0.435 317 T N -0.224 114.337 114.554 0.012 0.000 2.822 317 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 317 T C 1.552 176.267 174.700 0.025 0.000 1.064 317 T CA 1.432 63.349 62.100 -0.305 0.000 1.131 317 T CB 0.002 68.402 68.868 -0.779 0.000 0.858 317 T HN 0.276 nan 8.240 nan 0.000 0.483 318 I N 0.657 121.346 120.570 0.198 0.000 4.160 318 I HA 0.094 4.263 4.170 -0.000 0.000 0.325 318 I C 2.032 178.269 176.117 0.200 0.000 1.455 318 I CA -0.205 61.251 61.300 0.260 0.000 1.142 318 I CB 0.132 38.305 38.000 0.289 0.000 1.262 318 I HN 0.308 nan 8.210 nan 0.000 0.483 319 H N 0.554 119.716 119.070 0.153 0.000 2.289 319 H HA -0.321 4.235 4.556 -0.000 0.000 0.296 319 H C 1.880 177.264 175.328 0.093 0.000 1.091 319 H CA 1.993 58.084 56.048 0.071 0.000 1.274 319 H CB -1.169 28.685 29.762 0.154 0.000 1.364 319 H HN 0.616 nan 8.280 nan 0.000 0.490 320 W N 2.969 123.739 121.300 -0.883 0.000 2.342 320 W HA -0.133 4.527 4.660 -0.001 0.000 0.297 320 W C 2.568 178.897 176.519 -0.317 0.000 1.213 320 W CA 1.671 58.643 57.345 -0.622 0.000 1.251 320 W CB -0.393 28.634 29.460 -0.723 0.000 1.136 320 W HN 0.408 nan 8.180 nan 0.000 0.526 321 G N 0.414 109.143 108.800 -0.119 0.000 2.459 321 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.217 321 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.217 321 G C 1.480 175.998 174.900 -0.637 0.000 1.183 321 G CA 1.629 46.655 45.100 -0.123 0.000 0.776 321 G HN 0.345 nan 8.290 nan 0.000 0.552 322 C N 1.090 119.912 119.300 -0.797 0.000 2.432 322 C HA 0.144 4.604 4.460 -0.000 0.000 0.277 322 C C 3.552 178.199 174.990 -0.571 0.000 1.249 322 C CA 0.766 59.220 59.018 -0.939 0.000 1.725 322 C CB -1.166 26.240 27.740 -0.556 0.000 2.028 322 C HN 0.586 nan 8.230 nan 0.000 0.477 323 A N 0.606 123.125 122.820 -0.501 0.000 1.958 323 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 323 A C 2.141 179.405 177.584 -0.532 0.000 1.178 323 A CA 1.774 53.515 52.037 -0.494 0.000 0.642 323 A CB -0.660 17.974 19.000 -0.609 0.000 0.816 323 A HN 0.661 nan 8.150 nan 0.000 0.453 324 L N -1.378 119.464 121.223 -0.636 0.000 2.005 324 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 324 L C 2.692 179.433 176.870 -0.215 0.000 1.072 324 L CA 1.784 56.364 54.840 -0.434 0.000 0.744 324 L CB -0.654 41.188 42.059 -0.363 0.000 0.895 324 L HN 0.451 nan 8.230 nan 0.000 0.433 325 E N 0.353 120.429 120.200 -0.207 0.000 2.086 325 E HA -0.217 4.132 4.350 -0.000 0.000 0.200 325 E C 2.062 178.635 176.600 -0.046 0.000 1.012 325 E CA 1.705 58.064 56.400 -0.068 0.000 0.812 325 E CB -0.340 29.289 29.700 -0.119 0.000 0.743 325 E HN 0.188 nan 8.360 nan 0.000 0.453 326 V N 0.661 120.506 119.914 -0.115 0.000 2.287 326 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 326 V C 2.373 178.500 176.094 0.055 0.000 1.053 326 V CA 1.970 64.247 62.300 -0.038 0.000 1.027 326 V CB -1.062 30.710 31.823 -0.085 0.000 0.646 326 V HN 0.495 nan 8.190 nan 0.000 0.447 327 A N -0.385 122.444 122.820 0.014 0.000 1.917 327 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 327 A C 2.320 180.103 177.584 0.333 0.000 1.182 327 A CA 2.436 54.579 52.037 0.176 0.000 0.633 327 A CB -0.558 18.471 19.000 0.048 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.448 328 K N -0.251 120.248 120.400 0.165 0.000 2.001 328 K HA -0.150 4.169 4.320 -0.000 0.000 0.214 328 K C 1.912 178.602 176.600 0.151 0.000 1.050 328 K CA 1.864 58.245 56.287 0.156 0.000 0.934 328 K CB -0.395 32.160 32.500 0.092 0.000 0.718 328 K HN 0.497 nan 8.250 nan 0.000 0.443 329 L N 0.083 121.376 121.223 0.117 0.000 2.083 329 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 329 L C 2.504 179.413 176.870 0.065 0.000 1.083 329 L CA 1.033 55.918 54.840 0.075 0.000 0.752 329 L CB -0.613 41.483 42.059 0.061 0.000 0.899 329 L HN 0.233 nan 8.230 nan 0.000 0.433 330 F N 1.468 121.402 119.950 -0.026 0.000 2.161 330 F HA -0.143 4.383 4.527 -0.000 0.000 0.300 330 F C 2.167 177.856 175.800 -0.185 0.000 1.089 330 F CA 1.408 59.346 58.000 -0.103 0.000 1.282 330 F CB -0.561 38.382 39.000 -0.094 0.000 1.010 330 F HN -0.028 nan 8.300 nan 0.000 0.485 331 G N 0.752 109.540 108.800 -0.019 0.000 2.421 331 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G C 1.775 176.556 174.900 -0.200 0.000 1.171 331 G CA 0.704 45.732 45.100 -0.121 0.000 0.775 331 G HN 0.190 nan 8.290 nan 0.000 0.543 332 K N 0.431 120.776 120.400 -0.092 0.000 2.044 332 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 332 K C 2.587 179.085 176.600 -0.171 0.000 1.049 332 K CA 0.914 57.147 56.287 -0.090 0.000 0.927 332 K CB -1.223 31.250 32.500 -0.045 0.000 0.713 332 K HN 0.245 nan 8.250 nan 0.000 0.443 333 V N 2.016 121.784 119.914 -0.243 0.000 2.282 333 V HA -0.257 3.862 4.120 -0.000 0.000 0.249 333 V C 2.472 178.350 176.094 -0.360 0.000 1.057 333 V CA 1.645 63.769 62.300 -0.294 0.000 1.032 333 V CB -0.413 31.188 31.823 -0.370 0.000 0.645 333 V HN 0.233 nan 8.190 nan 0.000 0.447 334 L N -0.656 120.249 121.223 -0.531 0.000 2.083 334 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 334 L C 2.527 179.260 176.870 -0.229 0.000 1.083 334 L CA 1.648 56.232 54.840 -0.428 0.000 0.752 334 L CB -0.695 41.060 42.059 -0.508 0.000 0.899 334 L HN 0.419 nan 8.230 nan 0.000 0.433 335 E N 0.268 120.362 120.200 -0.177 0.000 2.038 335 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 335 E C 2.036 178.581 176.600 -0.091 0.000 1.000 335 E CA 1.501 57.842 56.400 -0.098 0.000 0.803 335 E CB -0.169 29.492 29.700 -0.064 0.000 0.750 335 E HN 0.560 nan 8.360 nan 0.000 0.448 336 E N 0.679 120.817 120.200 -0.103 0.000 2.130 336 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 336 E C 1.940 178.489 176.600 -0.085 0.000 0.998 336 E CA 0.829 57.178 56.400 -0.085 0.000 0.806 336 E CB -0.209 29.438 29.700 -0.089 0.000 0.738 336 E HN 0.198 nan 8.360 nan 0.000 0.459 337 R N 0.593 121.026 120.500 -0.111 0.000 2.323 337 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 337 R C 0.071 176.326 176.300 -0.076 0.000 0.988 337 R CA 0.079 56.122 56.100 -0.095 0.000 1.041 337 R CB -0.081 30.147 30.300 -0.119 0.000 0.926 337 R HN 0.124 nan 8.270 nan 0.000 0.476 338 N N 0.446 119.102 118.700 -0.073 0.000 2.780 338 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 338 N C -0.480 174.999 175.510 -0.051 0.000 1.102 338 N CA 1.111 54.130 53.050 -0.052 0.000 0.697 338 N CB -1.015 37.450 38.487 -0.038 0.000 1.028 338 N HN 0.178 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.179 121.223 -0.074 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 339 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502