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_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 R N 3.359 123.874 120.500 0.026 0.000 2.196 2 R HA 0.608 4.948 4.340 -0.000 0.000 0.340 2 R C -1.062 175.242 176.300 0.007 0.000 1.043 2 R CA -0.628 55.478 56.100 0.011 0.000 0.883 2 R CB 1.049 31.350 30.300 0.002 0.000 1.078 2 R HN 0.434 nan 8.270 nan 0.000 0.462 3 V N 3.865 123.773 119.914 -0.011 0.000 2.547 3 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 3 V C -0.087 175.943 176.094 -0.106 0.000 1.040 3 V CA -0.792 61.487 62.300 -0.034 0.000 0.913 3 V CB 2.168 33.956 31.823 -0.058 0.000 0.992 3 V HN 0.422 nan 8.190 nan 0.000 0.449 4 V N 4.661 124.500 119.914 -0.125 0.000 2.525 4 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 4 V C -0.475 175.528 176.094 -0.152 0.000 1.034 4 V CA -0.549 61.620 62.300 -0.219 0.000 0.863 4 V CB 2.157 33.806 31.823 -0.290 0.000 0.999 4 V HN 0.609 nan 8.190 nan 0.000 0.423 5 V N 6.389 126.208 119.914 -0.160 0.000 2.394 5 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 5 V C -0.037 176.044 176.094 -0.021 0.000 1.031 5 V CA -0.382 61.870 62.300 -0.079 0.000 0.881 5 V CB 1.652 33.420 31.823 -0.092 0.000 0.982 5 V HN 0.648 nan 8.190 nan 0.000 0.451 6 I N 4.229 124.832 120.570 0.055 0.000 2.377 6 I HA 0.765 4.935 4.170 -0.000 0.000 0.293 6 I C 0.682 176.867 176.117 0.114 0.000 0.987 6 I CA -0.203 61.168 61.300 0.118 0.000 1.185 6 I CB 1.445 39.556 38.000 0.185 0.000 1.341 6 I HN 0.868 nan 8.210 nan 0.000 0.455 7 G N 4.295 113.145 108.800 0.084 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 -0.452 174.482 174.900 0.056 0.000 1.181 7 G CA -0.263 44.876 45.100 0.065 0.000 0.762 7 G HN 1.025 nan 8.290 nan 0.000 0.641 8 A N 1.073 123.910 122.820 0.029 0.000 2.643 8 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 8 A C 1.229 178.894 177.584 0.135 0.000 1.065 8 A CA 1.140 53.246 52.037 0.116 0.000 0.986 8 A CB -0.102 18.993 19.000 0.158 0.000 1.212 8 A HN 2.234 nan 8.150 nan 0.000 0.516 9 G N -1.211 107.660 108.800 0.118 0.000 2.508 9 G HA2 0.346 4.306 3.960 -0.000 0.000 0.278 9 G HA3 0.346 4.306 3.960 -0.000 0.000 0.278 9 G C 1.165 176.116 174.900 0.085 0.000 1.389 9 G CA 0.399 45.569 45.100 0.117 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 0.060 0.000 2.407 10 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 10 V C 2.585 178.713 176.094 0.057 0.000 1.055 10 V CA 1.473 63.791 62.300 0.030 0.000 1.049 10 V CB -0.574 31.257 31.823 0.013 0.000 0.662 10 V HN 0.520 nan 8.190 nan 0.000 0.455 11 I N 1.050 121.649 120.570 0.048 0.000 2.142 11 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 11 I C 2.782 178.933 176.117 0.057 0.000 1.078 11 I CA 1.874 63.195 61.300 0.035 0.000 1.343 11 I CB -2.149 35.859 38.000 0.014 0.000 1.046 11 I HN 0.415 nan 8.210 nan 0.000 0.405 12 G N 1.689 110.535 108.800 0.076 0.000 2.491 12 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 12 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 12 G C 1.807 176.728 174.900 0.036 0.000 1.180 12 G CA 0.672 45.807 45.100 0.059 0.000 0.774 12 G HN 0.289 nan 8.290 nan 0.000 0.562 13 L N 1.350 122.609 121.223 0.059 0.000 1.989 13 L HA -0.153 4.186 4.340 -0.000 0.000 0.211 13 L C 3.399 180.305 176.870 0.060 0.000 1.071 13 L CA 1.874 56.745 54.840 0.052 0.000 0.749 13 L CB -1.026 41.070 42.059 0.062 0.000 0.890 13 L HN 0.444 nan 8.230 nan 0.000 0.431 14 S N -0.942 114.826 115.700 0.114 0.000 2.365 14 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 14 S C 1.937 176.576 174.600 0.065 0.000 1.039 14 S CA 1.917 60.262 58.200 0.243 0.000 1.033 14 S CB -1.091 62.385 63.200 0.460 0.000 0.887 14 S HN 0.390 nan 8.310 nan 0.000 0.447 15 T N 2.987 117.534 114.554 -0.011 0.000 2.652 15 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 15 T C 2.281 176.920 174.700 -0.102 0.000 1.039 15 T CA 1.564 63.602 62.100 -0.103 0.000 1.153 15 T CB -0.990 67.831 68.868 -0.078 0.000 0.863 15 T HN 0.631 nan 8.240 nan 0.000 0.428 16 A N 1.455 124.231 122.820 -0.074 0.000 1.892 16 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 16 A C 2.269 179.818 177.584 -0.058 0.000 1.188 16 A CA 1.624 53.600 52.037 -0.101 0.000 0.631 16 A CB -0.987 17.940 19.000 -0.122 0.000 0.822 16 A HN 0.391 nan 8.150 nan 0.000 0.447 17 L N -0.235 120.983 121.223 -0.008 0.000 1.990 17 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 17 L C 2.605 179.532 176.870 0.095 0.000 1.072 17 L CA 2.309 57.181 54.840 0.052 0.000 0.755 17 L CB -1.269 40.885 42.059 0.158 0.000 0.889 17 L HN 0.519 nan 8.230 nan 0.000 0.432 18 C N -0.441 118.881 119.300 0.037 0.000 2.401 18 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 18 C C 2.772 177.732 174.990 -0.050 0.000 1.233 18 C CA 0.932 59.910 59.018 -0.067 0.000 1.753 18 C CB -0.943 26.581 27.740 -0.359 0.000 2.029 18 C HN 0.599 nan 8.230 nan 0.000 0.478 19 I N 0.000 120.524 120.570 -0.077 0.000 2.142 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 19 I C 2.560 178.701 176.117 0.040 0.000 1.078 19 I CA 1.922 63.176 61.300 -0.077 0.000 1.343 19 I CB -1.905 35.905 38.000 -0.316 0.000 1.046 19 I HN 0.537 nan 8.210 nan 0.000 0.405 20 H N 1.433 120.460 119.070 -0.072 0.000 2.319 20 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 20 H C 2.073 177.434 175.328 0.056 0.000 1.092 20 H CA 2.090 58.125 56.048 -0.022 0.000 1.302 20 H CB 0.032 29.746 29.762 -0.080 0.000 1.373 20 H HN 0.394 nan 8.280 nan 0.000 0.497 21 E N 0.201 120.565 120.200 0.274 0.000 2.118 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 21 E C 2.472 179.121 176.600 0.082 0.000 0.992 21 E CA 0.943 57.481 56.400 0.230 0.000 0.804 21 E CB 0.019 29.850 29.700 0.218 0.000 0.741 21 E HN 0.362 nan 8.360 nan 0.000 0.458 22 R N -1.433 119.048 120.500 -0.031 0.000 2.223 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.198 22 R C 0.656 176.699 176.300 -0.428 0.000 0.984 22 R CA 0.624 56.576 56.100 -0.247 0.000 1.018 22 R CB 0.355 30.415 30.300 -0.401 0.000 0.945 22 R HN 0.182 nan 8.270 nan 0.000 0.479 23 Y N -2.017 118.306 120.300 0.040 0.000 2.563 23 Y HA 0.134 4.684 4.550 -0.000 0.000 0.250 23 Y C 1.424 177.351 175.900 0.046 0.000 1.126 23 Y CA -0.539 57.603 58.100 0.071 0.000 1.231 23 Y CB -0.123 38.439 38.460 0.170 0.000 1.288 23 Y HN 0.140 nan 8.280 nan 0.000 0.537 24 H N -0.728 118.278 119.070 -0.106 0.000 2.265 24 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 24 H C 1.247 176.527 175.328 -0.080 0.000 1.089 24 H CA 1.621 57.516 56.048 -0.256 0.000 1.244 24 H CB 0.173 29.588 29.762 -0.580 0.000 1.355 24 H HN 0.130 nan 8.280 nan 0.000 0.485 25 S N -0.099 115.532 115.700 -0.115 0.000 2.526 25 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 25 S C 0.883 175.466 174.600 -0.029 0.000 1.076 25 S CA -0.159 57.940 58.200 -0.170 0.000 1.105 25 S CB 0.309 63.373 63.200 -0.227 0.000 0.793 25 S HN 0.342 nan 8.310 nan 0.000 0.458 26 V N 0.745 120.696 119.914 0.062 0.000 3.085 26 V HA 0.488 4.608 4.120 -0.000 0.000 0.245 26 V C 0.017 176.176 176.094 0.108 0.000 1.114 26 V CA 0.646 63.006 62.300 0.100 0.000 1.108 26 V CB 0.292 32.222 31.823 0.178 0.000 0.798 26 V HN 0.443 nan 8.190 nan 0.000 0.471 27 L N 0.161 121.463 121.223 0.131 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 0.079 0.000 1.007 27 L CA -0.665 54.234 54.840 0.099 0.000 0.818 27 L CB 1.843 43.973 42.059 0.117 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 0.051 0.000 1.896 28 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 28 Q C -0.674 175.385 176.000 0.098 0.000 0.978 28 Q CA 1.297 57.124 55.803 0.040 0.000 0.850 28 Q CB -1.272 27.478 28.738 0.021 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 0.107 177.489 177.300 0.137 0.000 1.176 29 P CA 0.479 63.642 63.100 0.105 0.000 0.919 29 P CB -0.099 31.641 31.700 0.066 0.000 0.791 30 L N 0.418 121.706 121.223 0.109 0.000 3.386 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.594 30 L C -0.367 176.508 176.870 0.010 0.000 1.013 30 L CA 0.416 55.303 54.840 0.077 0.000 1.191 30 L CB -1.570 40.556 42.059 0.112 0.000 1.210 30 L HN 0.210 nan 8.230 nan 0.000 0.684 31 D N 4.273 124.685 120.400 0.019 0.000 2.373 31 D HA 0.424 5.064 4.640 -0.000 0.000 0.227 31 D C -0.566 175.724 176.300 -0.016 0.000 1.091 31 D CA -0.290 53.714 54.000 0.006 0.000 0.840 31 D CB 1.158 41.974 40.800 0.027 0.000 1.060 31 D HN 0.242 nan 8.370 nan 0.000 0.502 32 V N 4.266 124.161 119.914 -0.032 0.000 2.483 32 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 32 V C 0.165 176.216 176.094 -0.072 0.000 1.035 32 V CA -0.573 61.685 62.300 -0.070 0.000 0.896 32 V CB 1.813 33.583 31.823 -0.089 0.000 0.986 32 V HN 0.467 nan 8.190 nan 0.000 0.447 33 K N 2.733 123.076 120.400 -0.096 0.000 2.508 33 K HA 0.813 5.133 4.320 -0.000 0.000 0.260 33 K C -1.837 174.681 176.600 -0.137 0.000 0.949 33 K CA -0.781 55.511 56.287 0.009 0.000 0.834 33 K CB 2.885 35.504 32.500 0.198 0.000 1.365 33 K HN 0.354 nan 8.250 nan 0.000 0.437 34 V N 2.548 122.442 119.914 -0.033 0.000 2.483 34 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 34 V C -1.424 174.938 176.094 0.446 0.000 1.027 34 V CA -0.860 61.432 62.300 -0.013 0.000 0.855 34 V CB 1.015 32.694 31.823 -0.240 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.546 122.980 120.300 0.224 0.000 2.387 35 Y HA 0.874 5.423 4.550 -0.000 0.000 0.336 35 Y C 0.365 176.299 175.900 0.057 0.000 1.067 35 Y CA -1.512 56.722 58.100 0.223 0.000 1.114 35 Y CB 2.069 40.589 38.460 0.101 0.000 1.208 35 Y HN 0.775 nan 8.280 nan 0.000 0.458 36 A N 1.768 124.641 122.820 0.089 0.000 2.565 36 A HA 0.381 4.701 4.320 -0.000 0.000 0.298 36 A C -0.093 177.267 177.584 -0.374 0.000 1.062 36 A CA -0.618 51.245 52.037 -0.290 0.000 0.723 36 A CB 0.780 19.400 19.000 -0.634 0.000 1.282 36 A HN 0.658 nan 8.150 nan 0.000 0.400 37 D N 0.910 121.147 120.400 -0.272 0.000 2.323 37 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 37 D C 0.445 176.589 176.300 -0.261 0.000 0.973 37 D CA 0.813 54.680 54.000 -0.221 0.000 0.874 37 D CB 0.203 40.873 40.800 -0.216 0.000 0.930 37 D HN 0.539 nan 8.370 nan 0.000 0.521 38 R N -0.858 119.431 120.500 -0.352 0.000 2.673 38 R HA 0.565 4.905 4.340 -0.000 0.000 0.281 38 R C -1.299 174.837 176.300 -0.273 0.000 0.991 38 R CA -0.709 55.269 56.100 -0.203 0.000 0.896 38 R CB 1.624 31.876 30.300 -0.080 0.000 1.201 38 R HN -0.108 nan 8.270 nan 0.000 0.457 39 F N -0.581 119.455 119.950 0.144 0.000 2.620 39 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 39 F C 0.887 176.819 175.800 0.220 0.000 1.069 39 F CA -0.749 57.344 58.000 0.156 0.000 0.953 39 F CB 2.148 41.211 39.000 0.104 0.000 1.322 39 F HN 0.314 nan 8.300 nan 0.000 0.479 40 T N 3.117 117.877 114.554 0.343 0.000 2.906 40 T HA 0.111 4.461 4.350 -0.000 0.000 0.320 40 T C -1.601 173.206 174.700 0.180 0.000 1.088 40 T CA -0.987 61.227 62.100 0.190 0.000 1.120 40 T CB 0.565 69.490 68.868 0.095 0.000 1.000 40 T HN 0.410 nan 8.240 nan 0.000 0.550 41 P HA 0.147 nan 4.420 nan 0.000 0.258 41 P C 0.296 177.408 177.300 -0.314 0.000 1.403 41 P CA 0.229 63.199 63.100 -0.217 0.000 0.826 41 P CB -0.338 31.112 31.700 -0.417 0.000 1.414 42 F N 0.145 120.142 119.950 0.077 0.000 2.776 42 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 42 F C 1.830 177.685 175.800 0.092 0.000 1.116 42 F CA 0.072 58.117 58.000 0.076 0.000 1.375 42 F CB -1.058 37.981 39.000 0.065 0.000 1.109 42 F HN -0.091 nan 8.300 nan 0.000 0.585 43 T N -3.002 111.690 114.554 0.229 0.000 2.766 43 T HA 0.068 4.417 4.350 -0.000 0.000 0.295 43 T C 1.483 176.293 174.700 0.185 0.000 1.024 43 T CA -0.072 62.161 62.100 0.221 0.000 1.018 43 T CB 1.063 70.033 68.868 0.170 0.000 1.002 43 T HN 0.051 nan 8.240 nan 0.000 0.532 44 T N 1.182 115.871 114.554 0.225 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 0.037 0.000 1.039 44 T CA 1.852 64.022 62.100 0.116 0.000 1.142 44 T CB -0.977 67.927 68.868 0.060 0.000 0.866 44 T HN 0.810 nan 8.240 nan 0.000 0.444 45 T N 2.392 116.980 114.554 0.057 0.000 2.649 45 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 45 T C 1.640 176.334 174.700 -0.010 0.000 1.036 45 T CA 1.533 63.646 62.100 0.021 0.000 1.157 45 T CB -0.625 68.272 68.868 0.049 0.000 0.861 45 T HN 0.438 nan 8.240 nan 0.000 0.445 46 D N 0.486 120.883 120.400 -0.004 0.000 2.228 46 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 46 D C 1.801 178.020 176.300 -0.135 0.000 0.988 46 D CA 0.918 54.878 54.000 -0.066 0.000 0.864 46 D CB -0.038 40.712 40.800 -0.084 0.000 0.928 46 D HN 0.316 nan 8.370 nan 0.000 0.469 47 V N 0.584 120.429 119.914 -0.114 0.000 3.650 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 47 V C 1.106 177.129 176.094 -0.119 0.000 1.281 47 V CA -0.014 62.197 62.300 -0.149 0.000 1.120 47 V CB -0.174 31.590 31.823 -0.099 0.000 0.856 47 V HN 0.070 nan 8.190 nan 0.000 0.443 48 A N 0.629 123.386 122.820 -0.105 0.000 2.520 48 A HA 0.450 4.770 4.320 -0.000 0.000 0.235 48 A C 1.813 179.327 177.584 -0.117 0.000 1.065 48 A CA 0.615 52.583 52.037 -0.115 0.000 0.764 48 A CB 0.206 19.139 19.000 -0.110 0.000 1.002 48 A HN 0.575 nan 8.150 nan 0.000 0.502 49 A N 1.451 124.188 122.820 -0.138 0.000 2.076 49 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 49 A C 2.020 179.521 177.584 -0.138 0.000 1.160 49 A CA 1.838 53.798 52.037 -0.129 0.000 0.653 49 A CB -1.012 17.834 19.000 -0.256 0.000 0.801 49 A HN 2.804 nan 8.150 nan 0.000 0.455 50 G N -2.602 106.109 108.800 -0.148 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 -0.138 174.687 174.900 -0.124 0.000 1.002 50 G CA 0.343 45.369 45.100 -0.123 0.000 0.702 50 G HN 1.146 nan 8.290 nan 0.000 0.515 51 L N -0.703 120.417 121.223 -0.172 0.000 2.334 51 L HA 0.867 5.207 4.340 -0.000 0.000 0.273 51 L C -0.274 176.531 176.870 -0.109 0.000 1.013 51 L CA -2.221 52.517 54.840 -0.169 0.000 0.816 51 L CB 1.199 43.063 42.059 -0.326 0.000 1.278 51 L HN 0.201 nan 8.230 nan 0.000 0.431 52 W N 5.998 127.185 121.300 -0.188 0.000 2.387 52 W HA 0.564 5.224 4.660 -0.000 0.000 0.310 52 W C -0.595 175.754 176.519 -0.283 0.000 1.181 52 W CA 0.071 57.334 57.345 -0.135 0.000 1.333 52 W CB 0.318 29.793 29.460 0.024 0.000 1.286 52 W HN 0.682 nan 8.180 nan 0.000 0.455 53 Q N 8.147 127.510 119.800 -0.728 0.000 2.597 53 Q HA 0.192 4.532 4.340 -0.000 0.000 0.227 53 Q C -2.671 172.789 176.000 -0.900 0.000 0.803 53 Q CA -1.302 53.962 55.803 -0.898 0.000 1.030 53 Q CB 1.507 29.910 28.738 -0.559 0.000 1.559 53 Q HN 0.144 nan 8.270 nan 0.000 0.481 54 P HA 0.096 nan 4.420 nan 0.000 0.274 54 P C -0.726 176.469 177.300 -0.175 0.000 1.246 54 P CA -0.088 62.572 63.100 -0.733 0.000 0.795 54 P CB 0.389 31.641 31.700 -0.747 0.000 1.006 55 Y N -0.424 119.974 120.300 0.164 0.000 2.546 55 Y HA -0.047 4.503 4.550 -0.000 0.000 0.351 55 Y C 2.419 178.649 175.900 0.550 0.000 1.266 55 Y CA 0.393 58.685 58.100 0.320 0.000 1.487 55 Y CB -1.141 37.475 38.460 0.260 0.000 1.365 55 Y HN 0.400 nan 8.280 nan 0.000 0.642 56 T N -2.534 112.418 114.554 0.662 0.000 2.770 56 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 56 T C 0.695 175.629 174.700 0.390 0.000 1.039 56 T CA 0.785 63.219 62.100 0.556 0.000 1.142 56 T CB -0.617 68.489 68.868 0.397 0.000 0.868 56 T HN 0.447 nan 8.240 nan 0.000 0.435 57 S N 2.064 117.953 115.700 0.316 0.000 2.558 57 S HA 0.115 4.585 4.470 -0.000 0.000 0.291 57 S C 0.137 174.892 174.600 0.258 0.000 1.306 57 S CA -0.384 57.944 58.200 0.213 0.000 1.056 57 S CB 0.520 63.807 63.200 0.146 0.000 0.836 57 S HN 0.530 nan 8.310 nan 0.000 0.504 58 E N 2.924 123.187 120.200 0.105 0.000 2.390 58 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 58 E C -1.975 174.551 176.600 -0.124 0.000 1.076 58 E CA -1.604 54.748 56.400 -0.079 0.000 0.905 58 E CB 0.361 29.990 29.700 -0.118 0.000 0.984 58 E HN 0.342 nan 8.360 nan 0.000 0.427 59 P HA 0.060 nan 4.420 nan 0.000 0.277 59 P C -0.304 176.918 177.300 -0.130 0.000 1.240 59 P CA -0.141 62.839 63.100 -0.199 0.000 0.798 59 P CB 1.669 33.165 31.700 -0.340 0.000 0.979 60 S N 0.773 116.441 115.700 -0.052 0.000 2.357 60 S HA -0.060 4.410 4.470 -0.000 0.000 0.221 60 S C 1.106 175.659 174.600 -0.078 0.000 1.031 60 S CA 0.941 59.115 58.200 -0.044 0.000 0.982 60 S CB -0.512 62.690 63.200 0.004 0.000 0.853 60 S HN 0.574 nan 8.310 nan 0.000 0.458 61 N N 0.664 119.310 118.700 -0.091 0.000 2.524 61 N HA 0.267 5.007 4.740 -0.000 0.000 0.283 61 N C -2.222 173.163 175.510 -0.209 0.000 1.142 61 N CA -1.891 51.077 53.050 -0.138 0.000 0.984 61 N CB 1.370 39.770 38.487 -0.144 0.000 1.155 61 N HN -0.123 nan 8.380 nan 0.000 0.467 62 P HA -0.035 nan 4.420 nan 0.000 0.217 62 P C 0.884 177.988 177.300 -0.326 0.000 1.154 62 P CA 1.138 64.090 63.100 -0.248 0.000 0.841 62 P CB 0.198 31.781 31.700 -0.196 0.000 0.790 63 Q N 0.112 119.649 119.800 -0.437 0.000 2.308 63 Q HA -0.229 4.111 4.340 -0.000 0.000 0.209 63 Q C 1.572 176.992 176.000 -0.966 0.000 0.985 63 Q CA 1.286 56.638 55.803 -0.751 0.000 0.881 63 Q CB -0.974 27.166 28.738 -0.997 0.000 0.917 63 Q HN 0.378 nan 8.270 nan 0.000 0.443 64 E N 1.486 121.335 120.200 -0.584 0.000 2.033 64 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 64 E C 2.198 178.748 176.600 -0.083 0.000 1.011 64 E CA 1.238 57.500 56.400 -0.231 0.000 0.815 64 E CB -0.282 29.342 29.700 -0.128 0.000 0.755 64 E HN 0.513 nan 8.360 nan 0.000 0.451 65 A N 1.942 124.704 122.820 -0.097 0.000 1.915 65 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 65 A C 1.884 179.553 177.584 0.142 0.000 1.198 65 A CA 2.216 54.338 52.037 0.142 0.000 0.647 65 A CB -0.828 18.169 19.000 -0.005 0.000 0.825 65 A HN 0.200 nan 8.150 nan 0.000 0.456 66 N N -1.007 117.669 118.700 -0.041 0.000 2.084 66 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 66 N C 1.471 177.111 175.510 0.217 0.000 1.030 66 N CA 1.534 54.607 53.050 0.037 0.000 0.849 66 N CB -0.557 37.894 38.487 -0.060 0.000 1.012 66 N HN 0.719 nan 8.380 nan 0.000 0.423 67 W N 2.114 123.486 121.300 0.120 0.000 2.321 67 W HA -0.065 4.595 4.660 -0.000 0.000 0.306 67 W C 2.036 178.678 176.519 0.204 0.000 1.217 67 W CA 0.562 57.985 57.345 0.131 0.000 1.257 67 W CB -1.342 28.180 29.460 0.103 0.000 1.145 67 W HN 0.159 nan 8.180 nan 0.000 0.509 68 N N 0.063 119.028 118.700 0.442 0.000 2.058 68 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 68 N C 1.739 177.614 175.510 0.608 0.000 1.037 68 N CA 1.814 55.139 53.050 0.459 0.000 0.848 68 N CB -1.048 37.618 38.487 0.300 0.000 1.021 68 N HN 0.312 nan 8.380 nan 0.000 0.422 69 Q N 0.859 120.923 119.800 0.440 0.000 2.030 69 Q HA -0.191 4.148 4.340 -0.000 0.000 0.204 69 Q C 1.945 178.153 176.000 0.347 0.000 0.986 69 Q CA 1.700 57.712 55.803 0.348 0.000 0.843 69 Q CB 0.002 28.879 28.738 0.232 0.000 0.904 69 Q HN 0.472 nan 8.270 nan 0.000 0.420 70 Q N -0.797 119.206 119.800 0.339 0.000 2.112 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 70 Q C 2.153 178.389 176.000 0.393 0.000 0.987 70 Q CA 1.864 57.870 55.803 0.338 0.000 0.858 70 Q CB -0.360 28.581 28.738 0.339 0.000 0.905 70 Q HN 0.379 nan 8.270 nan 0.000 0.420 71 T N 1.113 115.934 114.554 0.445 0.000 2.684 71 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 71 T C 1.383 176.311 174.700 0.379 0.000 1.036 71 T CA 1.269 63.636 62.100 0.445 0.000 1.148 71 T CB -0.418 68.744 68.868 0.490 0.000 0.863 71 T HN 0.258 nan 8.240 nan 0.000 0.436 72 F N 2.637 122.686 119.950 0.164 0.000 2.216 72 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 72 F C 2.031 177.718 175.800 -0.188 0.000 1.085 72 F CA 1.018 58.820 58.000 -0.330 0.000 1.326 72 F CB -0.251 38.292 39.000 -0.763 0.000 1.027 72 F HN 0.097 nan 8.300 nan 0.000 0.497 73 N N -0.660 118.113 118.700 0.122 0.000 2.171 73 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 73 N C 1.766 177.238 175.510 -0.064 0.000 1.021 73 N CA 1.432 54.493 53.050 0.018 0.000 0.854 73 N CB -1.135 37.424 38.487 0.120 0.000 0.994 73 N HN 0.437 nan 8.380 nan 0.000 0.426 74 Y N 2.071 122.304 120.300 -0.113 0.000 2.128 74 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 74 Y C 2.106 177.883 175.900 -0.205 0.000 1.154 74 Y CA 1.366 59.343 58.100 -0.205 0.000 1.149 74 Y CB -0.550 37.701 38.460 -0.348 0.000 0.976 74 Y HN -0.044 nan 8.280 nan 0.000 0.505 75 L N -0.478 120.616 121.223 -0.216 0.000 1.994 75 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 75 L C 2.672 179.276 176.870 -0.444 0.000 1.071 75 L CA 1.508 56.112 54.840 -0.394 0.000 0.745 75 L CB -0.922 40.921 42.059 -0.361 0.000 0.892 75 L HN 0.315 nan 8.230 nan 0.000 0.431 76 L N 0.200 121.069 121.223 -0.590 0.000 2.051 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 76 L C 2.952 179.604 176.870 -0.363 0.000 1.076 76 L CA 2.125 56.643 54.840 -0.537 0.000 0.758 76 L CB -0.355 41.373 42.059 -0.552 0.000 0.890 76 L HN 0.525 nan 8.230 nan 0.000 0.433 77 S N -1.619 113.861 115.700 -0.368 0.000 2.402 77 S HA -0.297 4.173 4.470 -0.000 0.000 0.233 77 S C 1.590 175.918 174.600 -0.454 0.000 1.030 77 S CA 1.766 59.736 58.200 -0.383 0.000 1.003 77 S CB -0.762 62.162 63.200 -0.460 0.000 0.813 77 S HN 0.623 nan 8.310 nan 0.000 0.477 78 H N 0.462 119.295 119.070 -0.395 0.000 2.470 78 H HA 0.316 4.872 4.556 -0.000 0.000 0.289 78 H C 0.317 175.476 175.328 -0.282 0.000 1.033 78 H CA 0.530 56.360 56.048 -0.363 0.000 1.331 78 H CB -0.045 29.418 29.762 -0.498 0.000 1.414 78 H HN 0.315 nan 8.280 nan 0.000 0.545 79 I N 1.462 121.925 120.570 -0.179 0.000 2.671 79 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 79 I C 1.340 177.378 176.117 -0.132 0.000 1.148 79 I CA 1.156 62.358 61.300 -0.163 0.000 1.386 79 I CB -0.021 37.866 38.000 -0.189 0.000 1.406 79 I HN 0.628 nan 8.210 nan 0.000 0.540 80 G N 4.661 113.399 108.800 -0.103 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 0.398 175.259 174.900 -0.065 0.000 1.035 80 G CA 0.151 45.203 45.100 -0.081 0.000 0.846 80 G HN 0.639 nan 8.290 nan 0.000 0.464 81 S N 1.342 117.002 115.700 -0.067 0.000 2.603 81 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 81 S C -0.513 174.061 174.600 -0.042 0.000 1.317 81 S CA -0.032 58.142 58.200 -0.043 0.000 1.012 81 S CB 1.656 64.840 63.200 -0.027 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 0.662 177.947 177.300 -0.025 0.000 1.150 82 P CA 0.835 63.923 63.100 -0.020 0.000 0.814 82 P CB 0.003 31.702 31.700 -0.001 0.000 0.787 83 N N -0.447 118.241 118.700 -0.019 0.000 2.467 83 N HA 0.030 4.769 4.740 -0.000 0.000 0.184 83 N C 1.558 176.989 175.510 -0.133 0.000 1.106 83 N CA 0.679 53.711 53.050 -0.029 0.000 0.892 83 N CB -0.272 38.244 38.487 0.049 0.000 0.969 83 N HN 0.050 nan 8.380 nan 0.000 0.454 84 A N 1.410 124.138 122.820 -0.154 0.000 1.927 84 A HA -0.160 4.159 4.320 -0.000 0.000 0.220 84 A C 2.306 179.745 177.584 -0.241 0.000 1.185 84 A CA 2.087 53.981 52.037 -0.239 0.000 0.639 84 A CB -0.579 18.310 19.000 -0.185 0.000 0.820 84 A HN 0.328 nan 8.150 nan 0.000 0.451 85 A N -0.783 121.944 122.820 -0.154 0.000 2.123 85 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 85 A C 1.746 179.257 177.584 -0.122 0.000 1.152 85 A CA 1.059 53.016 52.037 -0.134 0.000 0.728 85 A CB -0.402 18.546 19.000 -0.087 0.000 0.814 85 A HN 0.543 nan 8.150 nan 0.000 0.464 86 N N -0.097 118.539 118.700 -0.106 0.000 2.396 86 N HA -0.035 4.704 4.740 -0.000 0.000 0.180 86 N C 1.446 176.885 175.510 -0.118 0.000 1.028 86 N CA 1.076 54.101 53.050 -0.041 0.000 0.893 86 N CB -0.272 38.241 38.487 0.044 0.000 0.967 86 N HN 0.535 nan 8.380 nan 0.000 0.440 87 M N -0.868 118.494 119.600 -0.397 0.000 2.558 87 M HA 0.101 4.581 4.480 -0.000 0.000 0.255 87 M C 0.854 176.964 176.300 -0.316 0.000 1.113 87 M CA 0.542 55.418 55.300 -0.707 0.000 1.097 87 M CB 0.322 32.254 32.600 -1.113 0.000 1.426 87 M HN 0.200 nan 8.290 nan 0.000 0.488 88 G N 1.460 110.119 108.800 -0.235 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 -0.206 174.558 174.900 -0.228 0.000 0.998 88 G CA -0.495 44.505 45.100 -0.166 0.000 0.668 88 G HN 0.354 nan 8.290 nan 0.000 0.516 89 L N 1.330 122.384 121.223 -0.282 0.000 2.322 89 L HA 0.837 5.176 4.340 -0.000 0.000 0.279 89 L C 0.632 177.387 176.870 -0.192 0.000 1.036 89 L CA 0.161 54.838 54.840 -0.271 0.000 0.807 89 L CB 2.009 43.858 42.059 -0.350 0.000 1.226 89 L HN 0.524 nan 8.230 nan 0.000 0.433 90 T N 0.665 115.125 114.554 -0.156 0.000 2.893 90 T HA 0.396 4.746 4.350 -0.000 0.000 0.337 90 T C -2.998 171.652 174.700 -0.083 0.000 1.587 90 T CA -1.426 60.606 62.100 -0.112 0.000 1.066 90 T CB 1.871 70.692 68.868 -0.079 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 -0.970 176.334 177.300 0.007 0.000 1.238 91 P CA -0.481 62.599 63.100 -0.033 0.000 0.794 91 P CB 0.936 32.615 31.700 -0.034 0.000 0.955 92 V N 0.599 120.545 119.914 0.053 0.000 3.012 92 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 92 V C -0.393 175.750 176.094 0.082 0.000 1.166 92 V CA -0.668 61.680 62.300 0.080 0.000 0.974 92 V CB 2.143 34.079 31.823 0.189 0.000 1.040 92 V HN 0.352 nan 8.190 nan 0.000 0.428 93 S N 0.499 116.146 115.700 -0.090 0.000 2.648 93 S HA 1.021 5.491 4.470 -0.000 0.000 0.305 93 S C 0.186 174.149 174.600 -1.062 0.000 1.094 93 S CA -0.005 57.961 58.200 -0.390 0.000 0.983 93 S CB 1.977 65.041 63.200 -0.226 0.000 1.101 93 S HN 1.596 nan 8.310 nan 0.000 0.514 94 G N 0.163 107.814 108.800 -1.915 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 -2.417 171.387 174.900 -1.827 0.000 1.313 94 G CA -0.715 42.953 45.100 -2.387 0.000 0.830 94 G HN 0.473 nan 8.290 nan 0.000 0.506 95 Y N 0.068 119.944 120.300 -0.706 0.000 2.496 95 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 95 Y C 0.527 176.417 175.900 -0.017 0.000 1.140 95 Y CA -0.980 56.974 58.100 -0.244 0.000 1.166 95 Y CB 1.976 40.209 38.460 -0.377 0.000 1.249 95 Y HN 0.278 nan 8.280 nan 0.000 0.479 96 N N 2.519 121.262 118.700 0.072 0.000 2.504 96 N HA 0.392 5.132 4.740 -0.000 0.000 0.280 96 N C -1.629 173.597 175.510 -0.474 0.000 1.052 96 N CA -0.348 52.633 53.050 -0.115 0.000 0.887 96 N CB 1.650 40.138 38.487 0.002 0.000 1.323 96 N HN 0.485 nan 8.380 nan 0.000 0.509 97 L N 2.214 123.092 121.223 -0.575 0.000 2.360 97 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 97 L C -0.707 175.854 176.870 -0.516 0.000 1.057 97 L CA -0.522 54.017 54.840 -0.502 0.000 0.803 97 L CB 0.668 42.277 42.059 -0.749 0.000 1.207 97 L HN 0.314 nan 8.230 nan 0.000 0.445 98 F N -0.323 119.793 119.950 0.277 0.000 2.662 98 F HA 0.458 4.985 4.527 -0.000 0.000 0.312 98 F C 0.777 176.732 175.800 0.257 0.000 1.113 98 F CA -0.839 57.332 58.000 0.285 0.000 0.951 98 F CB 1.740 40.845 39.000 0.174 0.000 1.344 98 F HN 0.258 nan 8.300 nan 0.000 0.462 99 R N -0.031 120.673 120.500 0.341 0.000 2.265 99 R HA 0.136 4.476 4.340 -0.000 0.000 0.194 99 R C -0.440 175.922 176.300 0.103 0.000 0.931 99 R CA 0.415 56.577 56.100 0.103 0.000 1.032 99 R CB 0.413 30.684 30.300 -0.048 0.000 0.980 99 R HN 0.779 nan 8.270 nan 0.000 0.497 100 E N -0.366 119.903 120.200 0.114 0.000 2.416 100 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 100 E C -1.362 175.141 176.600 -0.161 0.000 0.935 100 E CA -1.014 55.376 56.400 -0.017 0.000 0.784 100 E CB 1.407 31.078 29.700 -0.048 0.000 1.301 100 E HN -0.074 nan 8.360 nan 0.000 0.454 101 A N 0.903 123.471 122.820 -0.420 0.000 2.386 101 A HA 0.544 4.864 4.320 -0.000 0.000 0.246 101 A C -0.301 176.876 177.584 -0.678 0.000 1.089 101 A CA -0.298 51.077 52.037 -1.103 0.000 0.790 101 A CB 0.553 19.008 19.000 -0.910 0.000 1.042 101 A HN 0.379 nan 8.150 nan 0.000 0.497 102 V N 1.522 121.027 119.914 -0.682 0.000 3.077 102 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 102 V C -2.558 173.567 176.094 0.053 0.000 1.276 102 V CA -1.111 61.029 62.300 -0.267 0.000 0.993 102 V CB 2.169 33.691 31.823 -0.501 0.000 1.076 102 V HN 0.908 nan 8.190 nan 0.000 0.434 103 P HA 0.157 nan 4.420 nan 0.000 0.266 103 P C -0.817 176.545 177.300 0.104 0.000 1.195 103 P CA -0.095 63.034 63.100 0.048 0.000 0.768 103 P CB 0.387 32.077 31.700 -0.016 0.000 0.838 104 D N 3.489 123.858 120.400 -0.052 0.000 2.443 104 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 104 D C -1.745 174.187 176.300 -0.614 0.000 1.136 104 D CA -0.735 53.010 54.000 -0.426 0.000 0.879 104 D CB -0.554 39.957 40.800 -0.481 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 0.496 177.215 177.300 -0.969 0.000 1.231 105 P CA -0.300 62.104 63.100 -1.160 0.000 0.790 105 P CB 0.374 30.574 31.700 -2.500 0.000 0.951 106 Y N 1.072 121.005 120.300 -0.611 0.000 2.333 106 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 106 Y C 1.902 177.635 175.900 -0.279 0.000 1.144 106 Y CA 0.537 58.428 58.100 -0.348 0.000 1.228 106 Y CB -1.419 36.964 38.460 -0.128 0.000 0.985 106 Y HN 0.408 nan 8.280 nan 0.000 0.542 107 W N 3.654 124.520 121.300 -0.722 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 -0.423 0.000 1.322 107 W CA 0.338 57.368 57.345 -0.525 0.000 1.593 107 W CB -0.576 28.556 29.460 -0.547 0.000 1.122 107 W HN 0.309 nan 8.180 nan 0.000 0.710 108 K N 1.406 121.362 120.400 -0.739 0.000 2.144 108 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 108 K C 0.915 177.255 176.600 -0.434 0.000 1.047 108 K CA 2.374 58.046 56.287 -1.024 0.000 0.927 108 K CB -0.592 30.993 32.500 -1.525 0.000 0.716 108 K HN -0.074 nan 8.250 nan 0.000 0.454 109 D N 0.081 120.320 120.400 -0.268 0.000 2.339 109 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 109 D C 1.688 177.921 176.300 -0.112 0.000 1.050 109 D CA 0.582 54.498 54.000 -0.139 0.000 0.856 109 D CB 0.198 40.936 40.800 -0.102 0.000 0.922 109 D HN 0.447 nan 8.370 nan 0.000 0.518 110 M N 0.343 119.862 119.600 -0.134 0.000 2.394 110 M HA 0.041 4.520 4.480 -0.000 0.000 0.266 110 M C 1.283 177.179 176.300 -0.673 0.000 1.098 110 M CA 0.442 55.556 55.300 -0.310 0.000 1.149 110 M CB -0.106 32.342 32.600 -0.253 0.000 1.369 110 M HN -0.199 nan 8.290 nan 0.000 0.450 111 V N 0.312 119.979 119.914 -0.412 0.000 3.083 111 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 111 V C 0.113 176.162 176.094 -0.076 0.000 1.077 111 V CA -1.097 60.966 62.300 -0.396 0.000 1.073 111 V CB 0.735 32.560 31.823 0.003 0.000 1.081 111 V HN 0.198 nan 8.190 nan 0.000 0.474 112 L N 3.030 124.287 121.223 0.055 0.000 2.319 112 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 112 L C 1.436 178.397 176.870 0.151 0.000 1.099 112 L CA 0.507 55.419 54.840 0.119 0.000 0.828 112 L CB 0.573 42.720 42.059 0.146 0.000 1.150 112 L HN 1.228 nan 8.230 nan 0.000 0.442 113 G N 2.938 111.827 108.800 0.148 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 0.109 175.147 174.900 0.229 0.000 1.010 113 G CA -0.115 45.089 45.100 0.173 0.000 0.736 113 G HN 0.529 nan 8.290 nan 0.000 0.513 114 F N 1.735 121.736 119.950 0.084 0.000 2.629 114 F HA 0.462 4.989 4.527 -0.000 0.000 0.369 114 F C 1.050 176.894 175.800 0.072 0.000 1.125 114 F CA 0.731 58.777 58.000 0.076 0.000 1.330 114 F CB 0.482 39.463 39.000 -0.031 0.000 1.071 114 F HN 0.651 nan 8.300 nan 0.000 0.595 115 R N 3.478 123.678 120.500 -0.500 0.000 2.709 115 R HA 0.389 4.729 4.340 -0.000 0.000 0.270 115 R C -1.816 174.275 176.300 -0.348 0.000 1.038 115 R CA -1.328 54.627 56.100 -0.241 0.000 0.872 115 R CB 0.912 31.185 30.300 -0.046 0.000 1.259 115 R HN 0.474 nan 8.270 nan 0.000 0.473 116 K N 1.681 122.018 120.400 -0.106 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.175 176.431 176.600 0.010 0.000 1.022 116 K CA -0.517 55.766 56.287 -0.007 0.000 0.946 116 K CB 0.747 33.312 32.500 0.108 0.000 1.000 116 K HN 0.319 nan 8.250 nan 0.000 0.468 117 L N 1.718 122.955 121.223 0.024 0.000 2.436 117 L HA 0.155 4.495 4.340 -0.000 0.000 0.265 117 L C 1.142 178.057 176.870 0.074 0.000 1.168 117 L CA -0.460 54.428 54.840 0.081 0.000 0.815 117 L CB 0.734 42.886 42.059 0.155 0.000 1.109 117 L HN 0.768 nan 8.230 nan 0.000 0.462 118 T N -1.342 113.257 114.554 0.074 0.000 2.847 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 118 T C -1.924 172.831 174.700 0.092 0.000 0.984 118 T CA -1.671 60.471 62.100 0.070 0.000 0.988 118 T CB 1.507 70.398 68.868 0.040 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 64.083 63.100 0.082 0.000 0.863 119 P CB 0.054 31.792 31.700 0.064 0.000 0.787 120 R N 0.019 120.543 120.500 0.039 0.000 2.103 120 R HA -0.171 4.168 4.340 -0.000 0.000 0.242 120 R C 2.228 178.532 176.300 0.005 0.000 1.142 120 R CA 1.494 57.601 56.100 0.012 0.000 0.960 120 R CB -0.590 29.710 30.300 0.001 0.000 0.858 120 R HN 0.380 nan 8.270 nan 0.000 0.439 121 E N 0.563 120.793 120.200 0.050 0.000 2.031 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 121 E C 2.121 178.796 176.600 0.126 0.000 0.994 121 E CA 1.028 57.484 56.400 0.094 0.000 0.800 121 E CB -0.159 29.655 29.700 0.190 0.000 0.752 121 E HN 0.295 nan 8.360 nan 0.000 0.447 122 L N 1.402 122.741 121.223 0.193 0.000 2.187 122 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 122 L C 1.791 178.751 176.870 0.150 0.000 1.100 122 L CA 0.734 55.738 54.840 0.274 0.000 0.765 122 L CB -0.296 41.888 42.059 0.208 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.282 120.138 120.400 0.032 0.000 2.264 123 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 123 D C 2.197 178.406 176.300 -0.151 0.000 0.966 123 D CA 1.088 55.074 54.000 -0.023 0.000 0.864 123 D CB -0.042 40.742 40.800 -0.026 0.000 0.933 123 D HN 0.379 nan 8.370 nan 0.000 0.499 124 M N -0.659 118.729 119.600 -0.353 0.000 2.446 124 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 124 M C -0.098 175.660 176.300 -0.904 0.000 1.066 124 M CA 0.967 55.811 55.300 -0.760 0.000 1.087 124 M CB 0.081 31.915 32.600 -1.275 0.000 1.406 124 M HN -0.121 nan 8.290 nan 0.000 0.459 125 F N -1.258 118.660 119.950 -0.055 0.000 2.660 125 F HA 0.329 4.856 4.527 -0.000 0.000 0.352 125 F C -1.904 173.949 175.800 0.088 0.000 1.257 125 F CA -2.608 55.380 58.000 -0.019 0.000 1.200 125 F CB -0.289 38.663 39.000 -0.080 0.000 1.473 125 F HN -0.165 nan 8.300 nan 0.000 0.561 126 P HA -0.229 nan 4.420 nan 0.000 0.212 126 P C 1.088 178.509 177.300 0.201 0.000 1.174 126 P CA 1.750 64.946 63.100 0.160 0.000 0.934 126 P CB 0.357 32.111 31.700 0.091 0.000 0.791 127 D N -2.022 118.509 120.400 0.219 0.000 2.271 127 D HA -0.150 4.490 4.640 -0.000 0.000 0.207 127 D C 0.876 177.106 176.300 -0.116 0.000 0.983 127 D CA 1.090 55.133 54.000 0.072 0.000 0.878 127 D CB -0.759 40.082 40.800 0.069 0.000 0.920 127 D HN 0.281 nan 8.370 nan 0.000 0.479 128 Y N -0.280 120.077 120.300 0.095 0.000 2.282 128 Y HA 0.287 4.836 4.550 -0.000 0.000 0.335 128 Y C 1.852 177.829 175.900 0.128 0.000 1.335 128 Y CA -0.343 57.817 58.100 0.101 0.000 1.529 128 Y CB 0.642 39.135 38.460 0.056 0.000 1.429 128 Y HN -0.337 nan 8.280 nan 0.000 0.563 129 R N -0.720 119.940 120.500 0.266 0.000 2.573 129 R HA 0.160 4.500 4.340 -0.000 0.000 0.224 129 R C -1.180 175.313 176.300 0.321 0.000 0.904 129 R CA -0.013 56.225 56.100 0.231 0.000 0.995 129 R CB 0.185 30.587 30.300 0.171 0.000 1.430 129 R HN 0.726 nan 8.270 nan 0.000 0.631 130 Y N -0.796 119.626 120.300 0.203 0.000 2.638 130 Y HA 0.580 5.130 4.550 -0.000 0.000 0.335 130 Y C -0.717 175.334 175.900 0.253 0.000 1.155 130 Y CA -0.222 57.998 58.100 0.200 0.000 1.046 130 Y CB 2.042 40.593 38.460 0.151 0.000 1.303 130 Y HN 0.181 nan 8.280 nan 0.000 0.460 131 G N 0.702 109.111 108.800 -0.652 0.000 2.315 131 G HA2 0.347 4.307 3.960 -0.000 0.000 0.294 131 G HA3 0.347 4.307 3.960 -0.000 0.000 0.294 131 G C -2.432 172.307 174.900 -0.268 0.000 1.300 131 G CA -0.905 43.965 45.100 -0.383 0.000 0.843 131 G HN 0.556 nan 8.290 nan 0.000 0.527 132 W N -1.166 120.101 121.300 -0.055 0.000 2.929 132 W HA 0.843 5.503 4.660 -0.000 0.000 0.345 132 W C -1.173 175.286 176.519 -0.100 0.000 1.151 132 W CA -1.704 55.525 57.345 -0.193 0.000 1.111 132 W CB 1.495 30.824 29.460 -0.218 0.000 1.449 132 W HN 0.510 nan 8.180 nan 0.000 0.572 133 F N 2.195 122.058 119.950 -0.146 0.000 2.581 133 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 133 F C -0.866 174.811 175.800 -0.204 0.000 1.113 133 F CA -0.699 57.168 58.000 -0.222 0.000 0.935 133 F CB 1.394 40.240 39.000 -0.257 0.000 1.232 133 F HN 0.532 nan 8.300 nan 0.000 0.445 134 N N 0.933 119.217 118.700 -0.693 0.000 3.322 134 N HA 0.445 5.185 4.740 -0.000 0.000 0.233 134 N C -1.962 173.352 175.510 -0.326 0.000 1.399 134 N CA -1.055 51.898 53.050 -0.162 0.000 0.894 134 N CB 1.940 40.555 38.487 0.214 0.000 1.440 134 N HN 0.534 nan 8.380 nan 0.000 0.503 135 T N -0.999 113.550 114.554 -0.009 0.000 2.918 135 T HA 0.772 5.122 4.350 -0.000 0.000 0.286 135 T C -0.599 174.199 174.700 0.162 0.000 1.026 135 T CA -0.010 62.109 62.100 0.032 0.000 1.031 135 T CB 1.368 70.273 68.868 0.061 0.000 1.046 135 T HN 0.736 nan 8.240 nan 0.000 0.479 136 S N 2.502 118.327 115.700 0.208 0.000 3.287 136 S HA 0.751 5.221 4.470 -0.000 0.000 0.324 136 S C -1.915 172.776 174.600 0.151 0.000 1.205 136 S CA -0.798 57.554 58.200 0.252 0.000 1.020 136 S CB 0.392 63.751 63.200 0.265 0.000 1.398 136 S HN 0.755 nan 8.310 nan 0.000 0.679 137 L N 1.573 122.874 121.223 0.129 0.000 2.388 137 L HA 0.642 4.981 4.340 -0.000 0.000 0.264 137 L C -1.001 175.876 176.870 0.011 0.000 0.998 137 L CA -0.754 54.087 54.840 0.002 0.000 0.817 137 L CB 1.880 43.857 42.059 -0.136 0.000 1.338 137 L HN 0.576 nan 8.230 nan 0.000 0.414 138 I N 3.084 123.628 120.570 -0.043 0.000 2.359 138 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 138 I C -1.002 175.046 176.117 -0.116 0.000 0.987 138 I CA -0.589 60.675 61.300 -0.061 0.000 1.225 138 I CB 1.980 39.945 38.000 -0.058 0.000 1.366 138 I HN 0.282 nan 8.210 nan 0.000 0.466 139 L N 7.422 128.570 121.223 -0.125 0.000 2.427 139 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 139 L C -0.361 176.411 176.870 -0.164 0.000 0.989 139 L CA -0.309 54.403 54.840 -0.214 0.000 0.865 139 L CB 1.427 43.336 42.059 -0.250 0.000 1.209 139 L HN 0.570 nan 8.230 nan 0.000 0.430 140 E N 2.954 123.071 120.200 -0.138 0.000 2.290 140 E HA 0.399 4.749 4.350 -0.000 0.000 0.277 140 E C 1.043 177.627 176.600 -0.028 0.000 1.035 140 E CA 0.506 56.855 56.400 -0.084 0.000 0.873 140 E CB 1.198 30.854 29.700 -0.073 0.000 1.029 140 E HN 0.817 nan 8.360 nan 0.000 0.419 141 G N 5.123 113.907 108.800 -0.027 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 1.456 176.385 174.900 0.048 0.000 1.267 141 G CA 0.748 45.858 45.100 0.017 0.000 0.799 141 G HN 0.542 nan 8.290 nan 0.000 0.606 142 R N 0.826 121.323 120.500 -0.005 0.000 2.122 142 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 142 R C 2.547 178.872 176.300 0.041 0.000 1.129 142 R CA 2.206 58.304 56.100 -0.003 0.000 0.925 142 R CB -1.183 29.087 30.300 -0.049 0.000 0.850 142 R HN 0.483 nan 8.270 nan 0.000 0.431 143 K N -1.104 119.317 120.400 0.036 0.000 2.020 143 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 143 K C 2.220 178.924 176.600 0.173 0.000 1.050 143 K CA 1.939 58.269 56.287 0.071 0.000 0.929 143 K CB -0.498 32.018 32.500 0.026 0.000 0.714 143 K HN 0.175 nan 8.250 nan 0.000 0.443 144 Y N 1.566 121.862 120.300 -0.007 0.000 2.165 144 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 144 Y C 1.795 177.781 175.900 0.143 0.000 1.155 144 Y CA 1.347 59.466 58.100 0.031 0.000 1.164 144 Y CB -0.417 38.008 38.460 -0.058 0.000 0.978 144 Y HN 0.057 nan 8.280 nan 0.000 0.513 145 L N -0.270 121.022 121.223 0.116 0.000 2.012 145 L HA -0.307 4.032 4.340 -0.000 0.000 0.210 145 L C 2.534 179.433 176.870 0.048 0.000 1.073 145 L CA 1.954 56.812 54.840 0.029 0.000 0.748 145 L CB -0.656 41.440 42.059 0.063 0.000 0.891 145 L HN 0.308 nan 8.230 nan 0.000 0.431 146 Q N -1.347 118.498 119.800 0.075 0.000 2.124 146 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 146 Q C 1.982 178.031 176.000 0.081 0.000 0.977 146 Q CA 1.909 57.739 55.803 0.045 0.000 0.850 146 Q CB -0.446 28.320 28.738 0.047 0.000 0.901 146 Q HN 0.552 nan 8.270 nan 0.000 0.429 147 W N 1.985 123.263 121.300 -0.036 0.000 2.332 147 W HA -0.176 4.484 4.660 -0.000 0.000 0.321 147 W C 1.854 178.337 176.519 -0.061 0.000 1.219 147 W CA 1.353 58.681 57.345 -0.028 0.000 1.277 147 W CB -0.423 29.058 29.460 0.034 0.000 1.161 147 W HN 0.001 nan 8.180 nan 0.000 0.476 148 L N -0.178 121.133 121.223 0.146 0.000 2.021 148 L HA -0.343 3.997 4.340 -0.000 0.000 0.215 148 L C 2.446 179.253 176.870 -0.105 0.000 1.074 148 L CA 2.132 56.936 54.840 -0.059 0.000 0.760 148 L CB -1.346 40.636 42.059 -0.128 0.000 0.889 148 L HN 0.014 nan 8.230 nan 0.000 0.433 149 T N -1.121 113.405 114.554 -0.046 0.000 2.652 149 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 149 T C 1.764 176.381 174.700 -0.138 0.000 1.039 149 T CA 1.780 63.852 62.100 -0.046 0.000 1.153 149 T CB -0.186 68.590 68.868 -0.154 0.000 0.863 149 T HN 0.414 nan 8.240 nan 0.000 0.428 150 E N 0.398 120.472 120.200 -0.210 0.000 2.058 150 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 150 E C 2.432 178.868 176.600 -0.274 0.000 0.997 150 E CA 1.081 57.340 56.400 -0.234 0.000 0.801 150 E CB 0.033 29.593 29.700 -0.233 0.000 0.746 150 E HN 0.120 nan 8.360 nan 0.000 0.450 151 R N 0.472 120.712 120.500 -0.433 0.000 2.097 151 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 151 R C 2.471 178.624 176.300 -0.245 0.000 1.135 151 R CA 1.414 57.254 56.100 -0.433 0.000 0.934 151 R CB -0.918 28.965 30.300 -0.694 0.000 0.846 151 R HN 0.269 nan 8.270 nan 0.000 0.431 152 L N -0.433 120.695 121.223 -0.158 0.000 2.042 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 152 L C 2.233 179.067 176.870 -0.061 0.000 1.076 152 L CA 1.802 56.577 54.840 -0.110 0.000 0.749 152 L CB -0.710 41.376 42.059 0.045 0.000 0.893 152 L HN 0.284 nan 8.230 nan 0.000 0.432 153 T N -0.294 114.270 114.554 0.017 0.000 2.684 153 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 153 T C 1.663 176.325 174.700 -0.064 0.000 1.036 153 T CA 1.824 63.928 62.100 0.007 0.000 1.148 153 T CB -0.290 68.524 68.868 -0.091 0.000 0.863 153 T HN 0.604 nan 8.240 nan 0.000 0.436 154 E N 0.836 120.974 120.200 -0.102 0.000 2.265 154 E HA -0.114 4.235 4.350 -0.000 0.000 0.196 154 E C 2.121 178.674 176.600 -0.078 0.000 0.996 154 E CA 0.672 57.020 56.400 -0.086 0.000 0.832 154 E CB -0.137 29.505 29.700 -0.097 0.000 0.756 154 E HN 0.232 nan 8.360 nan 0.000 0.491 155 R N 0.165 120.580 120.500 -0.141 0.000 2.307 155 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 155 R C 1.125 177.327 176.300 -0.165 0.000 1.000 155 R CA 0.858 56.837 56.100 -0.202 0.000 1.023 155 R CB 0.352 30.340 30.300 -0.521 0.000 0.908 155 R HN 0.515 nan 8.270 nan 0.000 0.473 156 G N 0.504 109.239 108.800 -0.108 0.000 2.157 156 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.239 156 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.239 156 G C 0.141 174.996 174.900 -0.075 0.000 0.982 156 G CA 0.047 45.115 45.100 -0.053 0.000 0.650 156 G HN 0.152 nan 8.290 nan 0.000 0.527 157 V N 1.346 121.177 119.914 -0.138 0.000 2.555 157 V HA 0.351 4.471 4.120 -0.000 0.000 0.286 157 V C 0.837 176.852 176.094 -0.130 0.000 1.044 157 V CA 0.207 62.398 62.300 -0.181 0.000 1.026 157 V CB 1.338 32.960 31.823 -0.335 0.000 0.981 157 V HN 0.320 nan 8.190 nan 0.000 0.480 158 K N 4.368 124.675 120.400 -0.155 0.000 2.130 158 K HA 0.619 4.938 4.320 -0.000 0.000 0.268 158 K C -1.232 175.087 176.600 -0.468 0.000 0.983 158 K CA -0.259 55.902 56.287 -0.209 0.000 0.893 158 K CB 1.297 33.699 32.500 -0.163 0.000 1.066 158 K HN 0.401 nan 8.250 nan 0.000 0.450 159 F N 1.478 120.959 119.950 -0.782 0.000 2.611 159 F HA 0.604 5.131 4.527 -0.000 0.000 0.324 159 F C -0.605 174.693 175.800 -0.837 0.000 1.061 159 F CA -0.959 56.769 58.000 -0.453 0.000 0.954 159 F CB 1.170 40.045 39.000 -0.209 0.000 1.301 159 F HN 0.306 nan 8.300 nan 0.000 0.482 160 F N 0.942 121.217 119.950 0.541 0.000 2.672 160 F HA 0.374 4.901 4.527 -0.000 0.000 0.311 160 F C -1.046 175.005 175.800 0.419 0.000 1.113 160 F CA -0.967 57.243 58.000 0.350 0.000 0.996 160 F CB 0.693 39.834 39.000 0.235 0.000 1.286 160 F HN 0.103 nan 8.300 nan 0.000 0.441 161 L N 3.356 124.883 121.223 0.506 0.000 2.513 161 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 161 L C -0.172 176.781 176.870 0.139 0.000 1.187 161 L CA 0.589 55.662 54.840 0.388 0.000 0.895 161 L CB -0.218 41.975 42.059 0.225 0.000 1.147 161 L HN 0.747 nan 8.230 nan 0.000 0.483 162 R N 3.498 124.020 120.500 0.036 0.000 2.868 162 R HA 0.167 4.507 4.340 -0.000 0.000 0.262 162 R C -1.255 174.980 176.300 -0.108 0.000 1.163 162 R CA -0.619 55.398 56.100 -0.137 0.000 1.105 162 R CB 0.898 30.925 30.300 -0.454 0.000 1.270 162 R HN 0.599 nan 8.270 nan 0.000 0.437 163 K N 4.122 124.448 120.400 -0.123 0.000 2.266 163 K HA 0.261 4.581 4.320 -0.000 0.000 0.274 163 K C -0.584 175.950 176.600 -0.111 0.000 1.090 163 K CA -0.448 55.768 56.287 -0.119 0.000 0.925 163 K CB 1.142 33.565 32.500 -0.129 0.000 1.225 163 K HN 0.269 nan 8.250 nan 0.000 0.458 164 V N 4.341 124.207 119.914 -0.079 0.000 2.585 164 V HA -0.053 4.067 4.120 -0.000 0.000 0.296 164 V C 1.437 177.465 176.094 -0.110 0.000 1.035 164 V CA 0.467 62.726 62.300 -0.068 0.000 1.084 164 V CB 1.104 32.924 31.823 -0.006 0.000 0.953 164 V HN 0.900 nan 8.190 nan 0.000 0.483 165 E N 3.480 123.612 120.200 -0.114 0.000 2.447 165 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 165 E C 0.510 177.018 176.600 -0.153 0.000 1.028 165 E CA 0.667 56.993 56.400 -0.124 0.000 0.876 165 E CB 0.564 30.202 29.700 -0.104 0.000 0.885 165 E HN 0.819 nan 8.360 nan 0.000 0.500 166 S N -2.018 113.576 115.700 -0.177 0.000 2.645 166 S HA 0.164 4.634 4.470 -0.000 0.000 0.268 166 S C -0.173 174.314 174.600 -0.188 0.000 1.110 166 S CA -0.759 57.303 58.200 -0.231 0.000 0.823 166 S CB -0.210 62.908 63.200 -0.137 0.000 1.091 166 S HN -0.008 nan 8.310 nan 0.000 0.466 167 F N 1.194 121.170 119.950 0.043 0.000 2.293 167 F HA 0.233 4.760 4.527 -0.000 0.000 0.297 167 F C 2.568 178.300 175.800 -0.113 0.000 1.089 167 F CA 1.202 59.239 58.000 0.062 0.000 1.377 167 F CB -0.559 38.560 39.000 0.199 0.000 1.051 167 F HN 0.908 nan 8.300 nan 0.000 0.511 168 E N 0.997 121.091 120.200 -0.176 0.000 2.033 168 E HA -0.344 4.006 4.350 -0.000 0.000 0.199 168 E C 2.222 178.562 176.600 -0.434 0.000 1.011 168 E CA 1.812 57.709 56.400 -0.839 0.000 0.815 168 E CB -0.299 28.962 29.700 -0.732 0.000 0.755 168 E HN 0.539 nan 8.360 nan 0.000 0.451 169 E N -0.102 119.959 120.200 -0.232 0.000 2.169 169 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 169 E C 1.975 178.524 176.600 -0.085 0.000 1.016 169 E CA 1.810 58.126 56.400 -0.141 0.000 0.817 169 E CB -0.119 29.518 29.700 -0.105 0.000 0.736 169 E HN 0.224 nan 8.360 nan 0.000 0.462 170 V N 0.543 120.436 119.914 -0.035 0.000 2.488 170 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 170 V C 2.398 178.504 176.094 0.019 0.000 1.046 170 V CA 1.428 63.758 62.300 0.050 0.000 1.053 170 V CB -0.255 31.654 31.823 0.143 0.000 0.679 170 V HN 0.526 nan 8.190 nan 0.000 0.458 171 A N 0.026 122.831 122.820 -0.025 0.000 1.933 171 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 171 A C 2.281 179.850 177.584 -0.025 0.000 1.175 171 A CA 1.417 53.456 52.037 0.004 0.000 0.628 171 A CB -0.474 18.556 19.000 0.051 0.000 0.814 171 A HN 0.487 nan 8.150 nan 0.000 0.444 172 R N -0.771 119.677 120.500 -0.086 0.000 2.159 172 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 172 R C 1.914 178.194 176.300 -0.033 0.000 1.131 172 R CA 1.042 57.100 56.100 -0.069 0.000 0.982 172 R CB -0.502 29.736 30.300 -0.103 0.000 0.868 172 R HN 0.514 nan 8.270 nan 0.000 0.453 173 G N -0.514 108.275 108.800 -0.018 0.000 3.026 173 G HA2 0.164 4.124 3.960 -0.000 0.000 0.208 173 G HA3 0.164 4.124 3.960 -0.000 0.000 0.208 173 G C 0.821 175.723 174.900 0.003 0.000 1.169 173 G CA 0.383 45.482 45.100 -0.003 0.000 0.788 173 G HN 0.447 nan 8.290 nan 0.000 0.533 174 G N -1.181 107.621 108.800 0.004 0.000 2.132 174 G HA2 0.094 4.054 3.960 -0.000 0.000 0.234 174 G HA3 0.094 4.054 3.960 -0.000 0.000 0.234 174 G C 0.506 175.412 174.900 0.011 0.000 0.989 174 G CA 0.123 45.228 45.100 0.009 0.000 0.676 174 G HN 1.370 nan 8.290 nan 0.000 0.522 175 A N 0.232 123.059 122.820 0.011 0.000 2.476 175 A HA 0.488 4.808 4.320 -0.000 0.000 0.275 175 A C 1.278 178.875 177.584 0.022 0.000 1.133 175 A CA 0.876 52.916 52.037 0.004 0.000 0.797 175 A CB 0.204 19.208 19.000 0.006 0.000 1.081 175 A HN 0.270 nan 8.150 nan 0.000 0.510 176 D N 1.265 121.673 120.400 0.015 0.000 2.162 176 D HA 0.046 4.686 4.640 -0.000 0.000 0.203 176 D C 0.098 176.408 176.300 0.017 0.000 0.967 176 D CA 1.479 55.490 54.000 0.018 0.000 0.840 176 D CB 0.382 41.190 40.800 0.013 0.000 0.972 176 D HN 0.296 nan 8.370 nan 0.000 0.482 177 V N 0.732 120.660 119.914 0.022 0.000 2.932 177 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 177 V C -0.701 175.392 176.094 -0.002 0.000 1.147 177 V CA -0.723 61.590 62.300 0.021 0.000 0.951 177 V CB 3.045 34.923 31.823 0.091 0.000 1.031 177 V HN -0.140 nan 8.190 nan 0.000 0.426 178 I N 4.723 125.270 120.570 -0.040 0.000 2.509 178 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 178 I C -1.033 175.023 176.117 -0.102 0.000 1.020 178 I CA -0.757 60.504 61.300 -0.065 0.000 1.088 178 I CB 2.129 40.084 38.000 -0.075 0.000 1.267 178 I HN 0.315 nan 8.210 nan 0.000 0.430 179 I N 4.390 124.922 120.570 -0.064 0.000 2.328 179 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 179 I C -0.129 175.996 176.117 0.014 0.000 1.012 179 I CA -0.254 61.017 61.300 -0.049 0.000 1.195 179 I CB 0.857 38.823 38.000 -0.057 0.000 1.350 179 I HN 0.652 nan 8.210 nan 0.000 0.464 180 N N 6.075 124.789 118.700 0.024 0.000 2.558 180 N HA 0.263 5.003 4.740 -0.000 0.000 0.233 180 N C -0.678 175.004 175.510 0.288 0.000 1.038 180 N CA -0.315 52.850 53.050 0.191 0.000 0.934 180 N CB 0.599 39.255 38.487 0.282 0.000 1.175 180 N HN 0.608 nan 8.380 nan 0.000 0.512 181 C N 2.678 122.123 119.300 0.241 0.000 2.975 181 C HA 0.167 4.627 4.460 -0.000 0.000 0.234 181 C C 1.514 176.651 174.990 0.244 0.000 1.666 181 C CA -0.648 58.523 59.018 0.254 0.000 1.534 181 C CB -1.271 26.570 27.740 0.169 0.000 2.642 181 C HN 0.743 nan 8.230 nan 0.000 0.516 182 T N -1.859 112.847 114.554 0.254 0.000 3.219 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 182 T C 1.347 176.217 174.700 0.284 0.000 1.099 182 T CA 0.707 62.955 62.100 0.247 0.000 0.988 182 T CB 0.063 69.055 68.868 0.206 0.000 0.999 182 T HN 0.971 nan 8.240 nan 0.000 0.550 183 G N 2.084 111.028 108.800 0.240 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 0.997 175.889 174.900 -0.014 0.000 1.301 183 G CA 1.249 46.445 45.100 0.159 0.000 0.974 183 G HN 1.019 nan 8.290 nan 0.000 0.547 184 V N -2.854 116.899 119.914 -0.268 0.000 2.469 184 V HA -0.133 3.987 4.120 -0.000 0.000 0.251 184 V C 2.243 178.246 176.094 -0.151 0.000 1.064 184 V CA 2.703 64.796 62.300 -0.346 0.000 1.066 184 V CB -0.797 30.586 31.823 -0.733 0.000 0.667 184 V HN 0.669 nan 8.190 nan 0.000 0.461 185 W N 0.524 121.919 121.300 0.160 0.000 3.204 185 W HA 0.410 5.070 4.660 -0.000 0.000 0.249 185 W C 2.349 178.849 176.519 -0.031 0.000 1.322 185 W CA 0.263 57.661 57.345 0.088 0.000 1.593 185 W CB -0.868 28.639 29.460 0.077 0.000 1.122 185 W HN 0.430 nan 8.180 nan 0.000 0.710 186 A N 0.925 123.771 122.820 0.044 0.000 1.972 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.411 179.928 177.584 -0.112 0.000 1.169 186 A CA 1.925 53.864 52.037 -0.163 0.000 0.635 186 A CB -1.128 17.393 19.000 -0.797 0.000 0.810 186 A HN 0.277 nan 8.150 nan 0.000 0.446 187 G N -0.465 108.299 108.800 -0.061 0.000 2.450 187 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.220 187 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.220 187 G C 1.469 176.368 174.900 -0.001 0.000 1.130 187 G CA 1.229 46.324 45.100 -0.008 0.000 0.760 187 G HN 0.327 nan 8.290 nan 0.000 0.557 188 V N 1.002 120.915 119.914 -0.000 0.000 2.295 188 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 188 V C 2.847 178.889 176.094 -0.086 0.000 1.049 188 V CA 1.436 63.714 62.300 -0.036 0.000 1.024 188 V CB -0.401 31.403 31.823 -0.031 0.000 0.648 188 V HN 0.368 nan 8.190 nan 0.000 0.447 189 L N -0.581 120.557 121.223 -0.142 0.000 2.353 189 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 189 L C 1.089 177.864 176.870 -0.159 0.000 1.133 189 L CA 1.050 55.679 54.840 -0.352 0.000 0.798 189 L CB -0.196 41.408 42.059 -0.758 0.000 0.922 189 L HN 0.550 nan 8.230 nan 0.000 0.445 190 Q N -0.396 119.426 119.800 0.037 0.000 2.613 190 Q HA 0.228 4.568 4.340 -0.000 0.000 0.231 190 Q C -2.749 173.312 176.000 0.102 0.000 0.879 190 Q CA -1.235 54.654 55.803 0.143 0.000 1.083 190 Q CB 1.476 30.416 28.738 0.336 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 0.545 63.681 63.100 0.060 0.000 0.770 191 P CB 0.404 32.134 31.700 0.050 0.000 0.836 192 D N 2.746 123.192 120.400 0.076 0.000 2.362 192 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 192 D C -2.167 174.190 176.300 0.094 0.000 1.329 192 D CA -1.506 52.553 54.000 0.100 0.000 0.944 192 D CB 0.604 41.501 40.800 0.161 0.000 1.471 192 D HN 0.056 nan 8.370 nan 0.000 0.533 193 P HA -0.024 nan 4.420 nan 0.000 0.231 193 P C 1.573 178.917 177.300 0.075 0.000 1.158 193 P CA 0.275 63.417 63.100 0.072 0.000 0.763 193 P CB 0.463 32.197 31.700 0.056 0.000 0.805 194 L N -1.653 119.620 121.223 0.083 0.000 2.179 194 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 194 L C 1.238 178.163 176.870 0.092 0.000 1.096 194 L CA 0.169 55.057 54.840 0.080 0.000 0.779 194 L CB -0.455 41.651 42.059 0.078 0.000 0.922 194 L HN 0.066 nan 8.230 nan 0.000 0.443 195 L N 0.906 122.200 121.223 0.118 0.000 2.367 195 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 195 L C -0.398 176.516 176.870 0.074 0.000 1.129 195 L CA 0.666 55.576 54.840 0.116 0.000 0.839 195 L CB 0.708 42.852 42.059 0.141 0.000 1.133 195 L HN 0.151 nan 8.230 nan 0.000 0.453 196 Q N 5.776 125.587 119.800 0.018 0.000 2.482 196 Q HA 0.462 4.802 4.340 -0.000 0.000 0.286 196 Q C -2.640 173.226 176.000 -0.224 0.000 1.007 196 Q CA -1.762 54.005 55.803 -0.059 0.000 0.801 196 Q CB 2.634 31.360 28.738 -0.020 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 -0.547 176.576 177.300 -0.294 0.000 1.235 197 P CA 0.022 62.688 63.100 -0.723 0.000 0.772 197 P CB 0.696 31.388 31.700 -1.679 0.000 0.871 198 G N 3.913 112.618 108.800 -0.160 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 0.192 174.988 174.900 -0.172 0.000 1.142 198 G CA -0.557 44.504 45.100 -0.066 0.000 1.304 198 G HN 0.461 nan 8.290 nan 0.000 0.475 199 R N 1.295 121.802 120.500 0.011 0.000 2.585 199 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 199 R C 0.156 176.425 176.300 -0.052 0.000 1.018 199 R CA 0.513 56.642 56.100 0.048 0.000 1.072 199 R CB 0.471 30.884 30.300 0.189 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 4.155 3.960 -0.000 0.000 0.293 200 G HA3 0.195 4.155 3.960 -0.000 0.000 0.293 200 G C -1.732 173.133 174.900 -0.058 0.000 1.457 200 G CA -0.548 44.510 45.100 -0.070 0.000 1.098 200 G HN 0.600 nan 8.290 nan 0.000 0.536 201 Q N 0.910 120.703 119.800 -0.011 0.000 2.215 201 Q HA 0.822 5.162 4.340 -0.000 0.000 0.256 201 Q C -0.149 175.855 176.000 0.006 0.000 0.972 201 Q CA -0.888 54.916 55.803 0.003 0.000 0.889 201 Q CB 1.894 30.645 28.738 0.022 0.000 1.281 201 Q HN 0.715 nan 8.270 nan 0.000 0.456 202 I N -1.268 119.329 120.570 0.044 0.000 3.279 202 I HA 0.587 4.757 4.170 -0.000 0.000 0.315 202 I C -1.339 174.832 176.117 0.090 0.000 1.225 202 I CA -1.336 59.986 61.300 0.037 0.000 0.947 202 I CB 2.123 40.173 38.000 0.084 0.000 1.293 202 I HN 0.543 nan 8.210 nan 0.000 0.468 203 I N 1.590 122.205 120.570 0.075 0.000 2.534 203 I HA 0.416 4.585 4.170 -0.000 0.000 0.288 203 I C -0.648 175.550 176.117 0.135 0.000 1.077 203 I CA -0.673 60.694 61.300 0.112 0.000 1.051 203 I CB 2.231 40.299 38.000 0.113 0.000 1.234 203 I HN 0.516 nan 8.210 nan 0.000 0.425 204 K N 4.202 124.720 120.400 0.196 0.000 2.143 204 K HA 0.743 5.063 4.320 -0.000 0.000 0.272 204 K C -1.071 175.604 176.600 0.126 0.000 1.001 204 K CA -0.566 55.819 56.287 0.164 0.000 0.915 204 K CB 2.583 35.221 32.500 0.229 0.000 1.047 204 K HN 0.297 nan 8.250 nan 0.000 0.458 205 V N 1.676 121.640 119.914 0.083 0.000 3.087 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 205 V C -1.724 174.388 176.094 0.029 0.000 1.187 205 V CA -0.832 61.522 62.300 0.090 0.000 0.999 205 V CB 2.487 34.388 31.823 0.131 0.000 1.049 205 V HN 0.768 nan 8.190 nan 0.000 0.431 206 D N 3.516 123.942 120.400 0.044 0.000 2.359 206 D HA 0.724 5.364 4.640 -0.000 0.000 0.230 206 D C -0.223 176.051 176.300 -0.042 0.000 1.118 206 D CA 0.370 54.378 54.000 0.013 0.000 0.844 206 D CB 1.396 42.231 40.800 0.058 0.000 1.059 206 D HN 0.902 nan 8.370 nan 0.000 0.493 207 A N 4.817 127.490 122.820 -0.245 0.000 3.044 207 A HA 0.366 4.686 4.320 -0.000 0.000 0.289 207 A C -2.185 174.918 177.584 -0.801 0.000 1.236 207 A CA -0.841 50.706 52.037 -0.818 0.000 0.871 207 A CB 0.834 19.148 19.000 -1.143 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 1.085 178.405 177.300 0.034 0.000 1.144 208 P CA 1.272 64.344 63.100 -0.047 0.000 0.783 208 P CB -0.226 31.551 31.700 0.128 0.000 0.771 209 W N -0.674 120.641 121.300 0.024 0.000 3.047 209 W HA 0.222 4.882 4.660 -0.000 0.000 0.250 209 W C -0.196 176.338 176.519 0.025 0.000 1.314 209 W CA -0.363 56.995 57.345 0.021 0.000 1.540 209 W CB -1.226 28.244 29.460 0.016 0.000 1.127 209 W HN -0.258 nan 8.180 nan 0.000 0.679 210 L N 3.194 124.129 121.223 -0.479 0.000 2.278 210 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 210 L C 0.988 177.803 176.870 -0.092 0.000 1.072 210 L CA -0.367 54.325 54.840 -0.247 0.000 0.819 210 L CB 0.781 42.642 42.059 -0.330 0.000 1.176 210 L HN -0.047 nan 8.230 nan 0.000 0.435 211 K N 1.515 121.918 120.400 0.006 0.000 2.358 211 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 211 K C -0.239 176.378 176.600 0.028 0.000 1.030 211 K CA 0.005 56.306 56.287 0.023 0.000 1.097 211 K CB 0.457 32.988 32.500 0.052 0.000 0.862 211 K HN 0.536 nan 8.250 nan 0.000 0.534 212 N N 1.111 119.835 118.700 0.040 0.000 2.240 212 N HA 0.269 5.008 4.740 -0.000 0.000 0.302 212 N C -0.522 175.007 175.510 0.031 0.000 1.106 212 N CA -0.654 52.389 53.050 -0.011 0.000 0.778 212 N CB 1.313 39.836 38.487 0.059 0.000 1.431 212 N HN -0.100 nan 8.380 nan 0.000 0.479 213 F N -0.074 119.895 119.950 0.030 0.000 2.380 213 F HA 0.733 5.260 4.527 -0.000 0.000 0.325 213 F C -0.161 175.682 175.800 0.072 0.000 1.136 213 F CA -0.740 57.268 58.000 0.014 0.000 1.171 213 F CB 0.476 39.451 39.000 -0.041 0.000 1.230 213 F HN 0.254 nan 8.300 nan 0.000 0.554 214 I N 3.568 124.347 120.570 0.347 0.000 2.571 214 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 214 I C -1.220 174.948 176.117 0.086 0.000 1.134 214 I CA -0.364 61.030 61.300 0.157 0.000 1.052 214 I CB 1.954 39.951 38.000 -0.006 0.000 1.237 214 I HN 0.590 nan 8.210 nan 0.000 0.435 215 I N 5.339 125.922 120.570 0.022 0.000 2.439 215 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 215 I C 0.360 176.272 176.117 -0.341 0.000 1.021 215 I CA -0.365 60.870 61.300 -0.108 0.000 1.091 215 I CB 2.290 40.242 38.000 -0.080 0.000 1.242 215 I HN 0.585 nan 8.210 nan 0.000 0.439 216 T N 1.508 115.844 114.554 -0.362 0.000 2.927 216 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 216 T C -0.551 173.896 174.700 -0.422 0.000 0.998 216 T CA -0.536 61.321 62.100 -0.406 0.000 1.019 216 T CB 1.295 69.985 68.868 -0.297 0.000 1.061 216 T HN 0.519 nan 8.240 nan 0.000 0.518 217 H N -0.223 118.818 119.070 -0.049 0.000 2.877 217 H HA 0.453 5.009 4.556 -0.000 0.000 0.347 217 H C -1.404 174.027 175.328 0.173 0.000 1.042 217 H CA -0.654 55.419 56.048 0.042 0.000 1.276 217 H CB 1.593 31.306 29.762 -0.082 0.000 1.681 217 H HN 0.646 nan 8.280 nan 0.000 0.521 218 D N 4.196 124.742 120.400 0.243 0.000 2.460 218 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 218 D C 1.018 177.399 176.300 0.136 0.000 1.079 218 D CA -0.257 53.842 54.000 0.165 0.000 0.864 218 D CB 0.961 41.825 40.800 0.107 0.000 1.048 218 D HN 0.565 nan 8.370 nan 0.000 0.523 219 L N 2.529 123.834 121.223 0.137 0.000 2.129 219 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 219 L C 1.813 178.704 176.870 0.036 0.000 1.087 219 L CA 1.210 56.102 54.840 0.086 0.000 0.757 219 L CB -0.120 41.979 42.059 0.066 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 0.033 0.000 2.030 220 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 220 E C 2.204 178.808 176.600 0.006 0.000 0.974 220 E CA 0.360 56.767 56.400 0.012 0.000 0.807 220 E CB -0.113 29.595 29.700 0.013 0.000 0.771 220 E HN 0.276 nan 8.360 nan 0.000 0.451 221 R N 0.575 121.088 120.500 0.022 0.000 2.261 221 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 221 R C 0.419 176.717 176.300 -0.002 0.000 1.141 221 R CA 0.773 56.886 56.100 0.022 0.000 1.001 221 R CB -0.254 30.074 30.300 0.046 0.000 0.866 221 R HN 0.261 nan 8.270 nan 0.000 0.468 222 G N -0.005 108.780 108.800 -0.025 0.000 2.707 222 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 222 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 222 G C -0.516 174.319 174.900 -0.109 0.000 1.315 222 G CA -0.551 44.486 45.100 -0.106 0.000 0.832 222 G HN 0.192 nan 8.290 nan 0.000 0.573 223 I N 0.822 121.229 120.570 -0.272 0.000 2.588 223 I HA 0.361 4.531 4.170 -0.000 0.000 0.283 223 I C 0.759 176.796 176.117 -0.133 0.000 1.119 223 I CA -0.024 61.077 61.300 -0.331 0.000 1.419 223 I CB 0.080 37.677 38.000 -0.671 0.000 1.394 223 I HN 0.828 nan 8.210 nan 0.000 0.562 224 Y N 4.602 125.021 120.300 0.199 0.000 3.689 224 Y HA -0.252 4.298 4.550 -0.000 0.000 0.221 224 Y C 0.842 176.923 175.900 0.301 0.000 1.247 224 Y CA 0.225 58.525 58.100 0.333 0.000 1.671 224 Y CB -2.464 36.327 38.460 0.552 0.000 1.521 224 Y HN 0.660 nan 8.280 nan 0.000 0.632 225 N N -1.195 117.688 118.700 0.305 0.000 2.171 225 N HA 0.131 4.871 4.740 -0.000 0.000 0.212 225 N C 0.298 175.890 175.510 0.136 0.000 1.184 225 N CA 0.471 53.638 53.050 0.196 0.000 0.888 225 N CB 0.741 39.302 38.487 0.124 0.000 1.038 225 N HN 0.195 nan 8.380 nan 0.000 0.517 226 S N 1.130 116.924 115.700 0.156 0.000 2.651 226 S HA 0.517 4.987 4.470 -0.000 0.000 0.291 226 S C -2.531 172.106 174.600 0.063 0.000 1.141 226 S CA -1.402 56.860 58.200 0.104 0.000 1.027 226 S CB 1.555 64.815 63.200 0.100 0.000 1.043 226 S HN 0.024 nan 8.310 nan 0.000 0.530 227 P HA 0.220 nan 4.420 nan 0.000 0.271 227 P C -1.509 175.756 177.300 -0.058 0.000 1.218 227 P CA 0.080 63.114 63.100 -0.109 0.000 0.780 227 P CB 0.111 31.752 31.700 -0.099 0.000 0.901 228 Y N 0.224 120.460 120.300 -0.106 0.000 2.571 228 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 228 Y C -1.402 174.432 175.900 -0.109 0.000 1.076 228 Y CA -1.723 56.301 58.100 -0.126 0.000 1.029 228 Y CB 1.025 39.398 38.460 -0.145 0.000 1.308 228 Y HN 0.167 nan 8.280 nan 0.000 0.461 229 I N 4.092 124.784 120.570 0.203 0.000 2.512 229 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 229 I C -1.242 174.965 176.117 0.150 0.000 1.069 229 I CA -0.693 60.671 61.300 0.105 0.000 1.056 229 I CB 2.022 40.029 38.000 0.012 0.000 1.229 229 I HN 0.601 nan 8.210 nan 0.000 0.429 230 I N 7.706 128.349 120.570 0.121 0.000 2.468 230 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 230 I C -2.529 173.607 176.117 0.032 0.000 1.039 230 I CA -1.902 59.448 61.300 0.083 0.000 1.074 230 I CB 2.316 40.327 38.000 0.017 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 -0.054 177.240 177.300 -0.010 0.000 1.223 231 P CA -0.050 63.046 63.100 -0.008 0.000 0.784 231 P CB 0.935 32.641 31.700 0.009 0.000 0.923 232 G N 0.225 109.007 108.800 -0.029 0.000 3.086 232 G HA2 0.336 4.296 3.960 -0.000 0.000 0.282 232 G HA3 0.336 4.296 3.960 -0.000 0.000 0.282 232 G C 0.498 175.375 174.900 -0.038 0.000 1.343 232 G CA -0.759 44.319 45.100 -0.036 0.000 0.895 232 G HN 0.364 nan 8.290 nan 0.000 0.557 233 L N -0.749 120.448 121.223 -0.044 0.000 2.083 233 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 233 L C 2.553 179.405 176.870 -0.031 0.000 1.083 233 L CA 1.923 56.739 54.840 -0.040 0.000 0.752 233 L CB 0.003 42.034 42.059 -0.046 0.000 0.899 233 L HN 0.700 nan 8.230 nan 0.000 0.433 234 Q N -1.406 118.376 119.800 -0.030 0.000 2.462 234 Q HA 0.235 4.575 4.340 -0.000 0.000 0.194 234 Q C 0.660 176.644 176.000 -0.026 0.000 0.694 234 Q CA 0.409 56.200 55.803 -0.021 0.000 0.873 234 Q CB 0.642 29.373 28.738 -0.012 0.000 1.261 234 Q HN 0.300 nan 8.270 nan 0.000 0.531 235 A N 0.805 123.610 122.820 -0.025 0.000 2.259 235 A HA 0.589 4.909 4.320 -0.000 0.000 0.278 235 A C -0.504 177.055 177.584 -0.041 0.000 1.107 235 A CA -0.373 51.648 52.037 -0.026 0.000 0.828 235 A CB 0.933 19.934 19.000 0.001 0.000 1.111 235 A HN 0.189 nan 8.150 nan 0.000 0.498 236 V N 0.085 119.970 119.914 -0.049 0.000 2.581 236 V HA 0.470 4.589 4.120 -0.000 0.000 0.303 236 V C 0.021 176.105 176.094 -0.017 0.000 1.041 236 V CA -0.356 61.910 62.300 -0.056 0.000 0.907 236 V CB 1.883 33.638 31.823 -0.113 0.000 0.994 236 V HN 0.903 nan 8.190 nan 0.000 0.442 237 T N 5.901 120.456 114.554 0.001 0.000 2.749 237 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 237 T C -0.537 174.170 174.700 0.013 0.000 0.970 237 T CA -0.352 61.766 62.100 0.030 0.000 0.980 237 T CB 0.855 69.758 68.868 0.058 0.000 0.924 237 T HN 0.176 nan 8.240 nan 0.000 0.456 238 L N 3.518 124.716 121.223 -0.042 0.000 2.292 238 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 238 L C 0.732 177.416 176.870 -0.310 0.000 1.065 238 L CA 0.319 55.064 54.840 -0.158 0.000 0.806 238 L CB 0.980 42.969 42.059 -0.117 0.000 1.175 238 L HN 0.873 nan 8.230 nan 0.000 0.431 239 G N 0.692 109.059 108.800 -0.722 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 -0.239 173.993 174.900 -1.113 0.000 1.416 239 G CA -0.043 44.351 45.100 -1.176 0.000 0.829 239 G HN 0.753 nan 8.290 nan 0.000 0.480 240 G N -1.274 107.116 108.800 -0.683 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 0.089 175.003 174.900 0.023 0.000 0.663 240 G CA 1.117 46.073 45.100 -0.240 0.000 0.969 240 G HN 1.570 nan 8.290 nan 0.000 0.716 241 T N -1.986 112.622 114.554 0.091 0.000 2.906 241 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 241 T C -1.700 173.172 174.700 0.287 0.000 1.061 241 T CA -1.130 61.075 62.100 0.174 0.000 1.000 241 T CB 2.730 71.663 68.868 0.108 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 0.125 0.000 3.358 242 F HA 0.407 4.934 4.527 -0.000 0.000 0.396 242 F C -1.120 174.725 175.800 0.076 0.000 1.225 242 F CA -0.824 57.254 58.000 0.129 0.000 1.280 242 F CB 1.389 40.499 39.000 0.184 0.000 2.012 242 F HN 0.722 nan 8.300 nan 0.000 0.685 243 Q N 4.346 124.350 119.800 0.340 0.000 2.398 243 Q HA 0.547 4.887 4.340 -0.000 0.000 0.251 243 Q C -0.503 175.603 176.000 0.177 0.000 0.999 243 Q CA -0.823 55.112 55.803 0.221 0.000 0.874 243 Q CB 2.418 31.243 28.738 0.145 0.000 1.215 243 Q HN 0.346 nan 8.270 nan 0.000 0.470 244 V N 1.963 121.974 119.914 0.162 0.000 2.637 244 V HA 0.268 4.388 4.120 -0.000 0.000 0.296 244 V C 1.439 177.540 176.094 0.011 0.000 1.046 244 V CA 0.976 63.328 62.300 0.088 0.000 1.066 244 V CB 0.568 32.440 31.823 0.082 0.000 0.968 244 V HN 1.114 nan 8.190 nan 0.000 0.483 245 G N 3.546 112.298 108.800 -0.081 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 0.332 175.181 174.900 -0.086 0.000 0.975 245 G CA 0.320 45.374 45.100 -0.077 0.000 0.642 245 G HN 0.803 nan 8.290 nan 0.000 0.536 246 N N -0.177 118.462 118.700 -0.102 0.000 2.444 246 N HA 0.371 5.111 4.740 -0.000 0.000 0.271 246 N C 0.360 175.798 175.510 -0.120 0.000 1.069 246 N CA -0.692 52.358 53.050 0.001 0.000 0.965 246 N CB 0.452 38.997 38.487 0.097 0.000 1.092 246 N HN 0.295 nan 8.380 nan 0.000 0.476 247 W N 1.604 122.873 121.300 -0.052 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 0.103 0.000 1.076 247 W CA -0.598 56.581 57.345 -0.277 0.000 1.794 247 W CB 0.224 29.494 29.460 -0.316 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 0.426 0.000 2.447 248 N HA -0.044 4.696 4.740 -0.000 0.000 0.263 248 N C 0.871 176.704 175.510 0.537 0.000 1.226 248 N CA 0.622 53.902 53.050 0.384 0.000 0.906 248 N CB 0.680 39.311 38.487 0.241 0.000 1.060 248 N HN 0.490 nan 8.380 nan 0.000 0.468 249 E N 1.133 121.629 120.200 0.494 0.000 2.463 249 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 249 E C 0.141 176.845 176.600 0.174 0.000 1.041 249 E CA -0.045 56.581 56.400 0.377 0.000 0.879 249 E CB 0.311 30.286 29.700 0.459 0.000 0.997 249 E HN 0.349 nan 8.360 nan 0.000 0.478 250 I N 2.052 122.716 120.570 0.157 0.000 2.566 250 I HA 0.161 4.331 4.170 -0.000 0.000 0.303 250 I C 0.478 176.633 176.117 0.064 0.000 0.983 250 I CA -0.999 60.357 61.300 0.093 0.000 1.235 250 I CB 0.680 38.729 38.000 0.081 0.000 1.386 250 I HN 0.050 nan 8.210 nan 0.000 0.494 251 N N 3.863 122.581 118.700 0.029 0.000 2.513 251 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 251 N C -0.300 175.228 175.510 0.029 0.000 1.180 251 N CA -0.085 52.975 53.050 0.018 0.000 0.948 251 N CB 0.709 39.183 38.487 -0.021 0.000 1.083 251 N HN 0.622 nan 8.380 nan 0.000 0.455 252 N N 1.335 120.065 118.700 0.049 0.000 2.399 252 N HA 0.235 4.975 4.740 -0.000 0.000 0.295 252 N C 0.892 176.437 175.510 0.059 0.000 1.048 252 N CA -0.768 52.312 53.050 0.050 0.000 0.886 252 N CB 1.651 40.176 38.487 0.064 0.000 1.185 252 N HN 0.438 nan 8.380 nan 0.000 0.487 253 I N 0.729 121.316 120.570 0.028 0.000 2.264 253 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 253 I C 1.572 177.751 176.117 0.103 0.000 1.111 253 I CA 1.410 62.725 61.300 0.025 0.000 1.382 253 I CB -0.109 37.878 38.000 -0.022 0.000 1.060 253 I HN 0.706 nan 8.210 nan 0.000 0.418 254 Q N 0.370 120.219 119.800 0.082 0.000 2.030 254 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 254 Q C 1.743 177.806 176.000 0.105 0.000 0.986 254 Q CA 1.753 57.609 55.803 0.087 0.000 0.843 254 Q CB -0.946 27.834 28.738 0.069 0.000 0.904 254 Q HN 0.507 nan 8.270 nan 0.000 0.420 255 D N 0.201 120.661 120.400 0.101 0.000 2.097 255 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 255 D C 1.942 178.305 176.300 0.104 0.000 0.989 255 D CA 1.633 55.686 54.000 0.088 0.000 0.827 255 D CB -0.574 40.272 40.800 0.077 0.000 0.966 255 D HN 0.534 nan 8.370 nan 0.000 0.456 256 H N 0.928 120.020 119.070 0.038 0.000 2.321 256 H HA -0.131 4.425 4.556 -0.000 0.000 0.295 256 H C 1.650 177.042 175.328 0.107 0.000 1.102 256 H CA 2.226 58.305 56.048 0.052 0.000 1.266 256 H CB 0.080 29.851 29.762 0.014 0.000 1.363 256 H HN 0.020 nan 8.280 nan 0.000 0.492 257 N N -0.487 118.342 118.700 0.215 0.000 2.171 257 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 257 N C 2.223 177.792 175.510 0.099 0.000 1.021 257 N CA 1.800 54.953 53.050 0.170 0.000 0.854 257 N CB -0.856 37.748 38.487 0.194 0.000 0.994 257 N HN 0.660 nan 8.380 nan 0.000 0.426 258 T N -0.047 114.552 114.554 0.074 0.000 2.849 258 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 258 T C 1.983 176.680 174.700 -0.004 0.000 1.066 258 T CA 0.700 62.825 62.100 0.042 0.000 1.130 258 T CB -0.319 68.575 68.868 0.042 0.000 0.864 258 T HN 0.126 nan 8.240 nan 0.000 0.481 259 I N -1.001 119.551 120.570 -0.030 0.000 2.235 259 I HA 0.003 4.173 4.170 -0.000 0.000 0.241 259 I C 2.587 178.631 176.117 -0.123 0.000 1.085 259 I CA 1.144 62.384 61.300 -0.100 0.000 1.378 259 I CB -0.637 37.295 38.000 -0.113 0.000 1.076 259 I HN 0.398 nan 8.210 nan 0.000 0.415 260 W N 2.909 124.054 121.300 -0.259 0.000 2.338 260 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 260 W C 2.102 178.552 176.519 -0.115 0.000 1.212 260 W CA 1.907 59.112 57.345 -0.232 0.000 1.264 260 W CB -0.088 29.163 29.460 -0.348 0.000 1.142 260 W HN 0.237 nan 8.180 nan 0.000 0.512 261 E N -0.647 119.551 120.200 -0.003 0.000 2.107 261 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 261 E C 2.463 178.980 176.600 -0.137 0.000 0.982 261 E CA 1.077 57.448 56.400 -0.048 0.000 0.809 261 E CB -0.763 28.987 29.700 0.083 0.000 0.756 261 E HN 0.299 nan 8.360 nan 0.000 0.459 262 G N 0.763 109.493 108.800 -0.117 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 1.669 176.473 174.900 -0.159 0.000 1.162 262 G CA 0.814 45.854 45.100 -0.099 0.000 0.777 262 G HN 0.300 nan 8.290 nan 0.000 0.539 263 C N -0.514 118.626 119.300 -0.268 0.000 2.457 263 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 263 C C 2.992 177.787 174.990 -0.325 0.000 1.309 263 C CA 0.472 59.315 59.018 -0.292 0.000 1.735 263 C CB -1.172 26.350 27.740 -0.363 0.000 1.992 263 C HN 0.586 nan 8.230 nan 0.000 0.493 264 C N 1.033 120.035 119.300 -0.497 0.000 2.419 264 C HA -0.107 4.353 4.460 -0.000 0.000 0.281 264 C C 2.993 177.867 174.990 -0.194 0.000 1.336 264 C CA 1.513 60.263 59.018 -0.447 0.000 1.770 264 C CB -1.470 25.897 27.740 -0.621 0.000 1.929 264 C HN 0.686 nan 8.230 nan 0.000 0.509 265 R N -0.221 120.192 120.500 -0.144 0.000 2.140 265 R HA -0.006 4.334 4.340 -0.000 0.000 0.213 265 R C 2.068 178.355 176.300 -0.022 0.000 1.059 265 R CA 0.969 57.038 56.100 -0.051 0.000 1.000 265 R CB -0.518 29.773 30.300 -0.015 0.000 0.910 265 R HN 0.436 nan 8.270 nan 0.000 0.455 266 L N 0.896 122.094 121.223 -0.040 0.000 2.275 266 L HA 0.049 4.389 4.340 -0.000 0.000 0.215 266 L C -0.216 176.650 176.870 -0.006 0.000 1.119 266 L CA 1.687 56.521 54.840 -0.010 0.000 0.790 266 L CB 0.052 42.066 42.059 -0.074 0.000 0.919 266 L HN 0.140 nan 8.230 nan 0.000 0.443 267 E N -0.678 119.491 120.200 -0.052 0.000 2.738 267 E HA 0.220 4.570 4.350 -0.000 0.000 0.347 267 E C -2.210 174.369 176.600 -0.034 0.000 1.077 267 E CA -1.623 54.762 56.400 -0.025 0.000 0.755 267 E CB 1.114 30.789 29.700 -0.042 0.000 1.576 267 E HN 0.036 nan 8.360 nan 0.000 0.379 268 P HA -0.140 nan 4.420 nan 0.000 0.226 268 P C 0.991 178.323 177.300 0.053 0.000 1.146 268 P CA 1.068 64.171 63.100 0.006 0.000 0.773 268 P CB 0.026 31.730 31.700 0.006 0.000 0.772 269 T N -2.284 112.338 114.554 0.113 0.000 2.951 269 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 269 T C 1.966 176.857 174.700 0.318 0.000 1.073 269 T CA 0.338 62.560 62.100 0.204 0.000 1.134 269 T CB -1.225 67.878 68.868 0.392 0.000 0.884 269 T HN 0.059 nan 8.240 nan 0.000 0.479 270 L N 1.821 123.181 121.223 0.227 0.000 2.456 270 L HA -0.176 4.164 4.340 -0.000 0.000 0.225 270 L C 2.823 179.860 176.870 0.278 0.000 1.142 270 L CA 1.564 56.509 54.840 0.175 0.000 0.796 270 L CB -0.831 41.113 42.059 -0.192 0.000 0.920 270 L HN 0.536 nan 8.230 nan 0.000 0.446 271 K N -0.320 120.210 120.400 0.216 0.000 2.228 271 K HA -0.228 4.092 4.320 -0.000 0.000 0.205 271 K C 0.716 177.478 176.600 0.271 0.000 1.045 271 K CA 1.942 58.380 56.287 0.251 0.000 0.931 271 K CB -0.148 32.440 32.500 0.146 0.000 0.727 271 K HN 0.347 nan 8.250 nan 0.000 0.458 272 D N 0.569 121.127 120.400 0.265 0.000 2.398 272 D HA 0.164 4.804 4.640 -0.000 0.000 0.210 272 D C -0.032 176.481 176.300 0.355 0.000 1.094 272 D CA 0.112 54.254 54.000 0.236 0.000 0.839 272 D CB 0.725 41.585 40.800 0.101 0.000 0.963 272 D HN 0.365 nan 8.370 nan 0.000 0.506 273 A N 1.319 124.414 122.820 0.459 0.000 2.425 273 A HA 0.179 4.499 4.320 -0.000 0.000 0.249 273 A C 0.515 178.284 177.584 0.308 0.000 1.084 273 A CA -0.141 52.138 52.037 0.402 0.000 0.781 273 A CB 0.500 19.671 19.000 0.284 0.000 1.019 273 A HN -0.005 nan 8.150 nan 0.000 0.490 274 K N 3.550 124.077 120.400 0.211 0.000 2.211 274 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 274 K C -0.891 175.776 176.600 0.111 0.000 1.024 274 K CA -0.387 55.980 56.287 0.133 0.000 0.887 274 K CB 0.482 33.041 32.500 0.099 0.000 1.084 274 K HN 0.651 nan 8.250 nan 0.000 0.463 275 I N 5.137 125.746 120.570 0.066 0.000 2.556 275 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 275 I C 1.236 177.380 176.117 0.045 0.000 1.114 275 I CA -0.168 61.172 61.300 0.067 0.000 1.418 275 I CB 1.318 39.325 38.000 0.011 0.000 1.394 275 I HN 0.611 nan 8.210 nan 0.000 0.552 276 V N 2.733 122.686 119.914 0.064 0.000 3.605 276 V HA 0.626 4.746 4.120 -0.000 0.000 0.284 276 V C 0.472 176.595 176.094 0.049 0.000 1.386 276 V CA 0.458 62.790 62.300 0.053 0.000 1.053 276 V CB 0.121 31.986 31.823 0.069 0.000 0.857 276 V HN 0.848 nan 8.190 nan 0.000 0.436 277 G N -0.384 108.434 108.800 0.031 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 -1.945 172.766 174.900 -0.316 0.000 1.507 277 G CA -0.579 44.440 45.100 -0.136 0.000 0.806 277 G HN 0.172 nan 8.290 nan 0.000 0.523 278 E N -0.338 119.362 120.200 -0.833 0.000 2.314 278 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 278 E C -1.655 174.351 176.600 -0.990 0.000 0.884 278 E CA -0.605 55.449 56.400 -0.577 0.000 0.753 278 E CB 2.836 32.408 29.700 -0.213 0.000 1.213 278 E HN 0.481 nan 8.360 nan 0.000 0.432 279 Y N -0.618 119.680 120.300 -0.003 0.000 2.625 279 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 279 Y C 0.045 175.917 175.900 -0.048 0.000 1.123 279 Y CA -0.927 57.157 58.100 -0.026 0.000 1.046 279 Y CB 2.305 40.740 38.460 -0.041 0.000 1.299 279 Y HN 0.429 nan 8.280 nan 0.000 0.464 280 T N -0.468 114.136 114.554 0.084 0.000 2.912 280 T HA 0.883 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 -0.060 0.000 0.996 280 T CB 1.574 70.401 68.868 -0.068 0.000 1.070 280 T HN 1.171 nan 8.240 nan 0.000 0.465 281 G N 1.835 110.425 108.800 -0.350 0.000 2.695 281 G HA2 0.654 4.614 3.960 -0.000 0.000 0.290 281 G HA3 0.654 4.614 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 -0.814 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 0.978 120.844 119.950 -0.140 0.000 2.361 282 F HA 0.505 5.032 4.527 -0.000 0.000 0.364 282 F C 1.024 176.618 175.800 -0.344 0.000 1.117 282 F CA -0.919 56.891 58.000 -0.317 0.000 1.071 282 F CB 1.519 40.224 39.000 -0.493 0.000 1.188 282 F HN 0.078 nan 8.300 nan 0.000 0.464 283 R N 4.554 124.935 120.500 -0.198 0.000 2.389 283 R HA 0.204 4.543 4.340 -0.000 0.000 0.295 283 R C -2.291 173.908 176.300 -0.168 0.000 1.075 283 R CA -1.571 54.399 56.100 -0.215 0.000 1.005 283 R CB 0.235 30.331 30.300 -0.340 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 -0.247 177.041 177.300 -0.019 0.000 1.737 284 P CA 0.028 63.074 63.100 -0.090 0.000 1.128 284 P CB 0.263 31.953 31.700 -0.015 0.000 1.942 285 V N 4.568 124.477 119.914 -0.007 0.000 2.655 285 V HA 0.162 4.281 4.120 -0.000 0.000 0.300 285 V C 0.975 177.121 176.094 0.087 0.000 1.044 285 V CA 0.527 62.878 62.300 0.086 0.000 1.095 285 V CB -0.062 31.837 31.823 0.127 0.000 0.952 285 V HN 0.522 nan 8.190 nan 0.000 0.485 286 R N 4.358 124.927 120.500 0.116 0.000 2.633 286 R HA 0.271 4.611 4.340 -0.000 0.000 0.255 286 R C -2.380 173.996 176.300 0.126 0.000 1.106 286 R CA -1.085 55.079 56.100 0.107 0.000 0.959 286 R CB 2.050 32.407 30.300 0.096 0.000 1.259 286 R HN 0.408 nan 8.270 nan 0.000 0.453 287 P HA -0.226 nan 4.420 nan 0.000 0.218 287 P C -0.668 176.698 177.300 0.109 0.000 1.150 287 P CA 1.393 64.548 63.100 0.090 0.000 0.841 287 P CB 0.174 31.909 31.700 0.057 0.000 0.784 288 Q N -4.240 115.617 119.800 0.095 0.000 2.633 288 Q HA 0.446 4.786 4.340 -0.000 0.000 0.289 288 Q C -1.378 174.660 176.000 0.063 0.000 0.940 288 Q CA -1.040 54.826 55.803 0.105 0.000 0.785 288 Q CB 1.051 29.826 28.738 0.062 0.000 1.467 288 Q HN -0.345 nan 8.270 nan 0.000 0.401 289 V N 1.424 121.389 119.914 0.085 0.000 2.715 289 V HA 0.201 4.321 4.120 -0.000 0.000 0.299 289 V C 0.168 176.182 176.094 -0.133 0.000 1.054 289 V CA -0.010 62.256 62.300 -0.057 0.000 1.077 289 V CB 0.937 32.768 31.823 0.012 0.000 0.972 289 V HN 0.696 nan 8.190 nan 0.000 0.484 290 R N 4.704 124.979 120.500 -0.375 0.000 2.207 290 R HA 0.567 4.906 4.340 -0.000 0.000 0.334 290 R C -1.275 174.843 176.300 -0.303 0.000 1.013 290 R CA -0.593 55.257 56.100 -0.417 0.000 0.858 290 R CB 0.668 30.487 30.300 -0.802 0.000 1.094 290 R HN 0.493 nan 8.270 nan 0.000 0.457 291 L N 5.182 126.353 121.223 -0.086 0.000 2.563 291 L HA 0.431 4.770 4.340 -0.000 0.000 0.259 291 L C -1.638 175.265 176.870 0.055 0.000 1.034 291 L CA -0.168 54.666 54.840 -0.011 0.000 0.899 291 L CB 1.024 43.057 42.059 -0.043 0.000 1.159 291 L HN 0.879 nan 8.230 nan 0.000 0.456 292 E N 2.702 122.947 120.200 0.074 0.000 2.416 292 E HA 0.432 4.782 4.350 -0.000 0.000 0.280 292 E C -1.556 175.103 176.600 0.099 0.000 1.055 292 E CA -1.103 55.347 56.400 0.084 0.000 0.825 292 E CB 1.787 31.532 29.700 0.075 0.000 1.312 292 E HN 0.535 nan 8.360 nan 0.000 0.452 293 R N 0.597 121.131 120.500 0.057 0.000 2.531 293 R HA 0.325 4.665 4.340 -0.000 0.000 0.273 293 R C -0.733 175.586 176.300 0.033 0.000 1.070 293 R CA -0.039 56.071 56.100 0.016 0.000 1.112 293 R CB 1.001 31.302 30.300 0.001 0.000 1.049 293 R HN 0.674 nan 8.270 nan 0.000 0.508 294 E N 2.101 122.289 120.200 -0.020 0.000 2.343 294 E HA 0.084 4.434 4.350 -0.000 0.000 0.288 294 E C -1.476 175.089 176.600 -0.058 0.000 0.907 294 E CA -0.501 55.900 56.400 0.001 0.000 0.792 294 E CB 1.423 31.182 29.700 0.099 0.000 1.275 294 E HN 0.608 nan 8.360 nan 0.000 0.402 295 Q N 3.158 122.928 119.800 -0.051 0.000 2.260 295 Q HA 0.545 4.884 4.340 -0.000 0.000 0.242 295 Q C -0.411 175.525 176.000 -0.107 0.000 0.932 295 Q CA -0.410 55.348 55.803 -0.075 0.000 0.891 295 Q CB 1.690 30.389 28.738 -0.065 0.000 1.222 295 Q HN 0.428 nan 8.270 nan 0.000 0.453 296 L N 2.121 123.250 121.223 -0.157 0.000 2.476 296 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 296 L C -0.637 175.948 176.870 -0.476 0.000 0.965 296 L CA -0.584 54.058 54.840 -0.329 0.000 0.845 296 L CB 1.933 43.788 42.059 -0.340 0.000 1.259 296 L HN 0.476 nan 8.230 nan 0.000 0.403 297 R N 3.215 123.414 120.500 -0.503 0.000 2.254 297 R HA 0.594 4.934 4.340 -0.000 0.000 0.318 297 R C -1.480 174.489 176.300 -0.552 0.000 1.031 297 R CA -0.349 55.533 56.100 -0.364 0.000 0.905 297 R CB 1.077 31.265 30.300 -0.187 0.000 1.050 297 R HN 0.253 nan 8.270 nan 0.000 0.456 298 F N 1.524 121.488 119.950 0.022 0.000 2.828 298 F HA 0.335 4.862 4.527 -0.000 0.000 0.355 298 F C 0.930 176.740 175.800 0.017 0.000 1.200 298 F CA -0.272 57.743 58.000 0.025 0.000 1.062 298 F CB 1.630 40.649 39.000 0.032 0.000 1.351 298 F HN 0.885 nan 8.300 nan 0.000 0.504 299 G N 1.838 110.741 108.800 0.172 0.000 2.527 299 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.268 299 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.268 299 G C 0.817 175.756 174.900 0.064 0.000 1.175 299 G CA 0.141 45.302 45.100 0.101 0.000 0.962 299 G HN 0.519 nan 8.290 nan 0.000 0.560 300 S N 0.736 116.468 115.700 0.053 0.000 2.634 300 S HA 0.475 4.945 4.470 -0.000 0.000 0.221 300 S C 0.691 175.310 174.600 0.033 0.000 0.952 300 S CA 0.966 59.185 58.200 0.032 0.000 0.930 300 S CB -0.112 63.103 63.200 0.024 0.000 0.780 300 S HN 1.624 nan 8.310 nan 0.000 0.498 301 S N 1.538 117.272 115.700 0.055 0.000 2.532 301 S HA 0.534 5.004 4.470 -0.000 0.000 0.299 301 S C -0.822 173.811 174.600 0.055 0.000 1.105 301 S CA -0.988 57.245 58.200 0.054 0.000 1.018 301 S CB 1.080 64.323 63.200 0.073 0.000 1.021 301 S HN 0.038 nan 8.310 nan 0.000 0.483 302 N N 1.753 120.463 118.700 0.016 0.000 2.513 302 N HA 0.561 5.301 4.740 -0.000 0.000 0.274 302 N C -0.742 174.781 175.510 0.022 0.000 1.189 302 N CA 0.083 53.126 53.050 -0.013 0.000 0.975 302 N CB 1.423 39.889 38.487 -0.035 0.000 1.157 302 N HN 0.759 nan 8.380 nan 0.000 0.465 303 T N 1.008 115.567 114.554 0.009 0.000 2.971 303 T HA 0.226 4.576 4.350 -0.000 0.000 0.304 303 T C -0.822 173.871 174.700 -0.011 0.000 1.038 303 T CA -0.706 61.422 62.100 0.048 0.000 1.007 303 T CB 1.759 70.734 68.868 0.178 0.000 1.055 303 T HN 0.199 nan 8.240 nan 0.000 0.451 304 E N 2.212 122.396 120.200 -0.027 0.000 2.200 304 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 304 E C -0.599 175.942 176.600 -0.098 0.000 1.015 304 E CA -0.295 56.067 56.400 -0.063 0.000 0.819 304 E CB 1.911 31.573 29.700 -0.063 0.000 1.081 304 E HN 0.282 nan 8.360 nan 0.000 0.397 305 V N 4.781 124.595 119.914 -0.167 0.000 2.715 305 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 305 V C 0.045 175.959 176.094 -0.300 0.000 1.054 305 V CA -0.703 61.412 62.300 -0.308 0.000 0.928 305 V CB 1.799 33.303 31.823 -0.533 0.000 1.007 305 V HN 0.484 nan 8.190 nan 0.000 0.437 306 I N 3.184 123.566 120.570 -0.314 0.000 2.500 306 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 306 I C -0.818 175.168 176.117 -0.217 0.000 1.063 306 I CA -0.575 60.606 61.300 -0.198 0.000 1.062 306 I CB 1.677 39.644 38.000 -0.056 0.000 1.223 306 I HN 0.638 nan 8.210 nan 0.000 0.435 307 H N 4.524 123.599 119.070 0.008 0.000 2.511 307 H HA 0.402 4.957 4.556 -0.000 0.000 0.346 307 H C -0.026 175.316 175.328 0.023 0.000 1.128 307 H CA -0.177 55.910 56.048 0.064 0.000 1.342 307 H CB 0.935 30.719 29.762 0.038 0.000 1.470 307 H HN 0.426 nan 8.280 nan 0.000 0.546 308 N N 2.350 121.196 118.700 0.244 0.000 2.827 308 N HA 0.076 4.816 4.740 -0.000 0.000 0.240 308 N C -2.050 173.669 175.510 0.348 0.000 1.352 308 N CA -0.541 52.612 53.050 0.172 0.000 0.760 308 N CB 0.219 38.794 38.487 0.147 0.000 1.426 308 N HN 0.609 nan 8.380 nan 0.000 0.561 309 Y N -0.889 119.468 120.300 0.095 0.000 2.677 309 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 309 Y C 0.489 176.263 175.900 -0.211 0.000 1.196 309 Y CA -0.749 57.381 58.100 0.051 0.000 1.059 309 Y CB 0.794 39.340 38.460 0.143 0.000 1.315 309 Y HN 0.299 nan 8.280 nan 0.000 0.455 310 G N 1.230 110.101 108.800 0.118 0.000 2.207 310 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 310 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 310 G C -0.483 174.323 174.900 -0.157 0.000 1.053 310 G CA 0.120 45.235 45.100 0.025 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 4.975 4.556 -0.000 0.000 0.280 311 H C 2.258 177.148 175.328 -0.731 0.000 1.042 311 H CA 1.046 56.978 56.048 -0.193 0.000 1.168 311 H CB 0.027 29.771 29.762 -0.030 0.000 1.340 311 H HN 1.085 nan 8.280 nan 0.000 0.597 312 G N 0.985 109.599 108.800 -0.310 0.000 2.698 312 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G C 1.459 176.183 174.900 -0.293 0.000 1.287 312 G CA 0.558 45.516 45.100 -0.237 0.000 0.990 312 G HN 0.600 nan 8.290 nan 0.000 0.545 313 G N -0.734 107.938 108.800 -0.214 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 -0.191 0.000 1.134 313 G CA 1.095 46.161 45.100 -0.057 0.000 0.825 313 G HN 1.255 nan 8.290 nan 0.000 0.534 314 Y N -3.612 116.600 120.300 -0.146 0.000 2.768 314 Y HA 0.401 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 -1.233 56.730 58.100 -0.228 0.000 1.171 314 Y CB -0.268 37.964 38.460 -0.381 0.000 1.249 314 Y HN -0.067 nan 8.280 nan 0.000 0.567 315 G N 1.878 110.650 108.800 -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 1.380 176.317 174.900 0.062 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 0.040 121.282 121.223 0.032 0.000 2.044 316 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 316 L C 3.158 180.178 176.870 0.250 0.000 1.075 316 L CA 1.434 56.323 54.840 0.082 0.000 0.747 316 L CB -0.839 41.210 42.059 -0.017 0.000 0.903 316 L HN 0.128 nan 8.230 nan 0.000 0.435 317 T N -0.225 114.335 114.554 0.009 0.000 2.822 317 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 317 T C 1.552 176.266 174.700 0.023 0.000 1.064 317 T CA 1.433 63.348 62.100 -0.308 0.000 1.131 317 T CB 0.001 68.401 68.868 -0.781 0.000 0.858 317 T HN 0.276 nan 8.240 nan 0.000 0.483 318 I N 0.657 121.345 120.570 0.196 0.000 4.160 318 I HA 0.094 4.263 4.170 -0.000 0.000 0.325 318 I C 2.032 178.268 176.117 0.199 0.000 1.455 318 I CA -0.205 61.250 61.300 0.259 0.000 1.142 318 I CB 0.131 38.304 38.000 0.288 0.000 1.262 318 I HN 0.308 nan 8.210 nan 0.000 0.483 319 H N 0.554 119.715 119.070 0.151 0.000 2.289 319 H HA -0.321 4.235 4.556 -0.000 0.000 0.296 319 H C 1.881 177.263 175.328 0.090 0.000 1.091 319 H CA 1.994 58.083 56.048 0.070 0.000 1.274 319 H CB -1.170 28.683 29.762 0.152 0.000 1.364 319 H HN 0.616 nan 8.280 nan 0.000 0.490 320 W N 2.970 123.739 121.300 -0.885 0.000 2.342 320 W HA -0.134 4.526 4.660 -0.000 0.000 0.297 320 W C 2.570 178.897 176.519 -0.319 0.000 1.213 320 W CA 1.675 58.645 57.345 -0.625 0.000 1.251 320 W CB -0.395 28.630 29.460 -0.726 0.000 1.136 320 W HN 0.408 nan 8.180 nan 0.000 0.526 321 G N 0.416 109.143 108.800 -0.121 0.000 2.459 321 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 321 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 321 G C 1.480 175.998 174.900 -0.638 0.000 1.183 321 G CA 1.631 46.656 45.100 -0.125 0.000 0.776 321 G HN 0.345 nan 8.290 nan 0.000 0.552 322 C N 1.089 119.910 119.300 -0.799 0.000 2.432 322 C HA 0.144 4.604 4.460 -0.000 0.000 0.277 322 C C 3.552 178.198 174.990 -0.573 0.000 1.249 322 C CA 0.766 59.219 59.018 -0.941 0.000 1.725 322 C CB -1.167 26.239 27.740 -0.558 0.000 2.028 322 C HN 0.586 nan 8.230 nan 0.000 0.477 323 A N 0.606 123.124 122.820 -0.504 0.000 1.958 323 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 323 A C 2.140 179.404 177.584 -0.535 0.000 1.178 323 A CA 1.773 53.512 52.037 -0.497 0.000 0.642 323 A CB -0.660 17.973 19.000 -0.612 0.000 0.816 323 A HN 0.661 nan 8.150 nan 0.000 0.453 324 L N -1.377 119.463 121.223 -0.639 0.000 2.005 324 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 324 L C 2.692 179.432 176.870 -0.217 0.000 1.072 324 L CA 1.785 56.363 54.840 -0.437 0.000 0.744 324 L CB -0.654 41.186 42.059 -0.365 0.000 0.895 324 L HN 0.451 nan 8.230 nan 0.000 0.433 325 E N 0.354 120.428 120.200 -0.209 0.000 2.086 325 E HA -0.217 4.132 4.350 -0.000 0.000 0.200 325 E C 2.062 178.634 176.600 -0.048 0.000 1.012 325 E CA 1.706 58.063 56.400 -0.070 0.000 0.812 325 E CB -0.340 29.288 29.700 -0.120 0.000 0.743 325 E HN 0.188 nan 8.360 nan 0.000 0.453 326 V N 0.661 120.504 119.914 -0.118 0.000 2.287 326 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 326 V C 2.373 178.498 176.094 0.052 0.000 1.053 326 V CA 1.970 64.245 62.300 -0.042 0.000 1.027 326 V CB -1.062 30.708 31.823 -0.089 0.000 0.646 326 V HN 0.495 nan 8.190 nan 0.000 0.447 327 A N -0.385 122.442 122.820 0.011 0.000 1.917 327 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 327 A C 2.320 180.102 177.584 0.331 0.000 1.182 327 A CA 2.435 54.576 52.037 0.173 0.000 0.633 327 A CB -0.557 18.470 19.000 0.045 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.448 328 K N -0.250 120.248 120.400 0.163 0.000 2.001 328 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 328 K C 1.912 178.602 176.600 0.150 0.000 1.050 328 K CA 1.864 58.243 56.287 0.155 0.000 0.934 328 K CB -0.395 32.160 32.500 0.091 0.000 0.718 328 K HN 0.497 nan 8.250 nan 0.000 0.443 329 L N 0.084 121.377 121.223 0.116 0.000 2.083 329 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 329 L C 2.504 179.414 176.870 0.065 0.000 1.083 329 L CA 1.034 55.919 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 1.467 121.401 119.950 -0.027 0.000 2.161 330 F HA -0.144 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 38.381 39.000 -0.096 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 1.776 176.556 174.900 -0.199 0.000 1.171 331 G CA 0.705 45.733 45.100 -0.121 0.000 0.775 331 G HN 0.190 nan 8.290 nan 0.000 0.543 332 K N 0.430 120.776 120.400 -0.091 0.000 2.044 332 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 332 K C 2.587 179.086 176.600 -0.169 0.000 1.049 332 K CA 0.914 57.148 56.287 -0.088 0.000 0.927 332 K CB -1.223 31.251 32.500 -0.044 0.000 0.713 332 K HN 0.245 nan 8.250 nan 0.000 0.443 333 V N 2.017 121.786 119.914 -0.241 0.000 2.282 333 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 333 V C 2.472 178.352 176.094 -0.357 0.000 1.057 333 V CA 1.645 63.770 62.300 -0.291 0.000 1.032 333 V CB -0.413 31.190 31.823 -0.367 0.000 0.645 333 V HN 0.233 nan 8.190 nan 0.000 0.447 334 L N -0.655 120.251 121.223 -0.529 0.000 2.083 334 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 334 L C 2.527 179.261 176.870 -0.227 0.000 1.083 334 L CA 1.649 56.234 54.840 -0.426 0.000 0.752 334 L CB -0.695 41.060 42.059 -0.506 0.000 0.899 334 L HN 0.419 nan 8.230 nan 0.000 0.433 335 E N 0.268 120.363 120.200 -0.175 0.000 2.038 335 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 335 E C 2.036 178.582 176.600 -0.089 0.000 1.000 335 E CA 1.500 57.843 56.400 -0.097 0.000 0.803 335 E CB -0.169 29.493 29.700 -0.062 0.000 0.750 335 E HN 0.560 nan 8.360 nan 0.000 0.448 336 E N 0.679 120.819 120.200 -0.100 0.000 2.130 336 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 336 E C 1.939 178.490 176.600 -0.082 0.000 0.998 336 E CA 0.828 57.179 56.400 -0.082 0.000 0.806 336 E CB -0.208 29.440 29.700 -0.086 0.000 0.738 336 E HN 0.197 nan 8.360 nan 0.000 0.459 337 R N 0.593 121.028 120.500 -0.107 0.000 2.323 337 R HA 0.041 4.381 4.340 -0.000 0.000 0.198 337 R C 0.071 176.327 176.300 -0.073 0.000 0.988 337 R CA 0.078 56.123 56.100 -0.091 0.000 1.041 337 R CB -0.081 30.150 30.300 -0.115 0.000 0.926 337 R HN 0.124 nan 8.270 nan 0.000 0.476 338 N N 0.445 119.103 118.700 -0.070 0.000 2.780 338 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 338 N C -0.480 175.000 175.510 -0.049 0.000 1.102 338 N CA 1.111 54.131 53.050 -0.050 0.000 0.697 338 N CB -1.014 37.451 38.487 -0.036 0.000 1.028 338 N HN 0.178 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.180 121.223 -0.072 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 339 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502