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 3b9t_1_C DATA FIRST_RESID 64 DATA SEQUENCE GLTSGHATHY YIPASDKTVS WGFFSKSLKP VVELESGDFA TIETLTHHSN DATA SEQUENCE DDASLXVKGD PGAESVFYWD SKRKNVDRRG XGPXDHKLGA GGGXGVHILT DATA SEQUENCE GPVAIKGAEP GDVLEVRIVD VALRPSANPE FKGKTFGSNV AANWGFHYNE DATA SEQUENCE LIEEPKKREV VTIYELDATG ERNWARAFYN YRWTPQKDPF GVVHPIVDYP DATA SEQUENCE GVPVDHSTIS KNYNVLKNIR VPVRPHFGTX GLAPKEADLV NSVPPSHFGG DATA SEQUENCE NIDNWRIGKG ATXYYPVSVA GGLFSVGDPH ASQGDSEXCG TAIECSLTGT DATA SEQUENCE FQFILHKKAD LPGTPLADLQ YPLLETQDEW VLHGFSYANY LAELGPDAQN DATA SEQUENCE SIFSKSSLDL ALKDAFRKXR HFLXQTQNLT EDEAVSLXSI GVDFGITQVV DATA SEQUENCE DGNWGVHAVV KKGIFPGRD 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G C 0.000 174.907 174.900 0.011 0.000 0.946 64 G CA 0.000 45.109 45.100 0.014 0.000 0.502 65 L N 0.703 121.932 121.223 0.009 0.000 2.959 65 L HA 0.297 4.637 4.340 -0.000 0.000 0.259 65 L C 0.793 177.665 176.870 0.002 0.000 1.185 65 L CA 0.161 55.004 54.840 0.006 0.000 0.998 65 L CB 0.533 42.596 42.059 0.006 0.000 1.337 65 L HN 0.702 nan 8.230 nan 0.000 0.555 66 T N -3.898 110.657 114.554 0.002 0.000 2.912 66 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 66 T C 0.228 174.921 174.700 -0.011 0.000 1.030 66 T CA -0.595 61.503 62.100 -0.004 0.000 1.020 66 T CB 1.953 70.821 68.868 -0.000 0.000 1.056 66 T HN -0.088 nan 8.240 nan 0.000 0.480 67 S N 0.582 116.268 115.700 -0.024 0.000 2.563 67 S HA 0.575 5.044 4.470 -0.000 0.000 0.284 67 S C 0.772 175.336 174.600 -0.060 0.000 1.331 67 S CA -0.040 58.131 58.200 -0.048 0.000 1.047 67 S CB 0.375 63.536 63.200 -0.065 0.000 0.859 67 S HN 1.170 nan 8.310 nan 0.000 0.514 68 G N 0.912 109.657 108.800 -0.091 0.000 2.815 68 G HA2 0.490 4.449 3.960 -0.000 0.000 0.305 68 G HA3 0.490 4.449 3.960 -0.000 0.000 0.305 68 G C -1.788 172.990 174.900 -0.204 0.000 1.277 68 G CA -0.661 44.385 45.100 -0.090 0.000 0.795 68 G HN 0.654 nan 8.290 nan 0.000 0.528 69 H N -0.183 118.910 119.070 0.037 0.000 2.469 69 H HA 0.668 5.224 4.556 -0.000 0.000 0.342 69 H C 0.135 175.504 175.328 0.069 0.000 1.115 69 H CA 0.070 56.146 56.048 0.046 0.000 1.204 69 H CB 1.884 31.674 29.762 0.047 0.000 1.492 69 H HN 0.703 nan 8.280 nan 0.000 0.499 70 A N 2.287 125.225 122.820 0.198 0.000 2.279 70 A HA 0.386 4.706 4.320 -0.000 0.000 0.303 70 A C 0.122 177.854 177.584 0.246 0.000 1.108 70 A CA -0.544 51.618 52.037 0.208 0.000 0.830 70 A CB 0.417 19.544 19.000 0.211 0.000 1.106 70 A HN 0.649 nan 8.150 nan 0.000 0.493 71 T N 1.399 116.100 114.554 0.246 0.000 2.749 71 T HA 0.406 4.756 4.350 -0.000 0.000 0.295 71 T C -0.505 174.415 174.700 0.366 0.000 0.936 71 T CA 0.643 62.898 62.100 0.258 0.000 1.060 71 T CB -0.216 68.766 68.868 0.189 0.000 0.904 71 T HN 0.648 nan 8.240 nan 0.000 0.500 72 H N 2.387 121.614 119.070 0.260 0.000 3.172 72 H HA 0.351 4.907 4.556 -0.000 0.000 0.322 72 H C -1.489 174.014 175.328 0.292 0.000 1.003 72 H CA -0.785 55.439 56.048 0.294 0.000 1.466 72 H CB 0.544 30.413 29.762 0.178 0.000 1.673 72 H HN 0.607 nan 8.280 nan 0.000 0.512 73 Y N 3.942 124.468 120.300 0.377 0.000 2.307 73 Y HA 0.246 4.796 4.550 -0.000 0.000 0.324 73 Y C -1.300 174.814 175.900 0.358 0.000 1.238 73 Y CA -0.361 57.913 58.100 0.290 0.000 1.280 73 Y CB 0.800 39.362 38.460 0.170 0.000 1.248 73 Y HN 0.630 nan 8.280 nan 0.000 0.508 74 Y N 5.380 125.553 120.300 -0.211 0.000 2.326 74 Y HA 0.519 5.068 4.550 -0.000 0.000 0.331 74 Y C -1.278 174.554 175.900 -0.114 0.000 0.962 74 Y CA -1.261 56.801 58.100 -0.063 0.000 1.167 74 Y CB 0.699 39.099 38.460 -0.100 0.000 1.148 74 Y HN 0.446 nan 8.280 nan 0.000 0.463 75 I N 9.552 130.059 120.570 -0.104 0.000 2.371 75 I HA 0.345 4.514 4.170 -0.000 0.000 0.282 75 I C -2.440 173.688 176.117 0.018 0.000 1.031 75 I CA -2.105 59.227 61.300 0.052 0.000 1.180 75 I CB 1.084 39.148 38.000 0.107 0.000 1.336 75 I HN 0.438 nan 8.210 nan 0.000 0.467 76 P HA 0.193 nan 4.420 nan 0.000 0.274 76 P C -0.471 176.897 177.300 0.114 0.000 1.237 76 P CA -0.440 62.794 63.100 0.223 0.000 0.793 76 P CB 0.831 32.682 31.700 0.253 0.000 0.977 77 A N 1.831 124.712 122.820 0.102 0.000 2.362 77 A HA 0.566 4.886 4.320 -0.000 0.000 0.276 77 A C 0.356 177.981 177.584 0.068 0.000 1.153 77 A CA 0.283 52.357 52.037 0.062 0.000 0.813 77 A CB -0.624 18.413 19.000 0.062 0.000 1.081 77 A HN 0.641 nan 8.150 nan 0.000 0.507 78 S N 0.793 116.518 115.700 0.042 0.000 2.643 78 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 78 S C 0.150 174.765 174.600 0.025 0.000 1.166 78 S CA 0.029 58.259 58.200 0.050 0.000 0.815 78 S CB 0.875 64.110 63.200 0.058 0.000 1.139 78 S HN 0.718 nan 8.310 nan 0.000 0.472 79 D N 0.510 120.933 120.400 0.039 0.000 2.351 79 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 79 D C 0.972 177.286 176.300 0.024 0.000 0.968 79 D CA 0.801 54.821 54.000 0.033 0.000 0.899 79 D CB -0.107 40.724 40.800 0.052 0.000 0.907 79 D HN 0.394 nan 8.370 nan 0.000 0.514 80 K N -0.186 120.229 120.400 0.024 0.000 2.379 80 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 80 K C 1.543 178.150 176.600 0.011 0.000 1.031 80 K CA 0.888 57.188 56.287 0.021 0.000 1.037 80 K CB 0.251 32.769 32.500 0.030 0.000 0.824 80 K HN 0.440 nan 8.250 nan 0.000 0.516 81 T N -2.047 112.508 114.554 0.002 0.000 3.084 81 T HA 0.223 4.573 4.350 -0.000 0.000 0.270 81 T C 0.525 175.187 174.700 -0.063 0.000 1.008 81 T CA -0.428 61.666 62.100 -0.010 0.000 0.900 81 T CB -0.272 68.609 68.868 0.021 0.000 1.084 81 T HN -0.096 nan 8.240 nan 0.000 0.538 82 V N -2.006 117.857 119.914 -0.084 0.000 2.914 82 V HA 0.909 5.028 4.120 -0.000 0.000 0.314 82 V C -0.916 175.080 176.094 -0.162 0.000 1.084 82 V CA -0.884 61.323 62.300 -0.155 0.000 0.963 82 V CB 2.110 33.824 31.823 -0.182 0.000 1.025 82 V HN 0.140 nan 8.190 nan 0.000 0.432 83 S N 2.927 118.459 115.700 -0.280 0.000 2.500 83 S HA 0.571 5.040 4.470 -0.000 0.000 0.301 83 S C -1.499 172.923 174.600 -0.297 0.000 1.092 83 S CA -0.349 57.646 58.200 -0.343 0.000 1.030 83 S CB 1.526 64.259 63.200 -0.778 0.000 1.031 83 S HN 0.910 nan 8.310 nan 0.000 0.483 84 W N 2.592 123.747 121.300 -0.242 0.000 2.294 84 W HA 0.524 5.184 4.660 -0.000 0.000 0.314 84 W C 0.808 177.284 176.519 -0.073 0.000 1.044 84 W CA -0.588 56.643 57.345 -0.191 0.000 1.284 84 W CB 0.416 29.773 29.460 -0.173 0.000 1.231 84 W HN 1.028 nan 8.180 nan 0.000 0.419 85 G N 4.562 113.490 108.800 0.214 0.000 2.159 85 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 85 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 85 G C -0.734 174.306 174.900 0.234 0.000 0.986 85 G CA 0.123 45.326 45.100 0.172 0.000 0.651 85 G HN 0.939 nan 8.290 nan 0.000 0.523 86 F N -1.818 118.091 119.950 -0.068 0.000 2.678 86 F HA 0.811 5.338 4.527 -0.000 0.000 0.308 86 F C -0.899 174.786 175.800 -0.192 0.000 1.118 86 F CA -2.992 54.979 58.000 -0.048 0.000 0.959 86 F CB 0.598 39.587 39.000 -0.019 0.000 1.305 86 F HN -0.056 nan 8.300 nan 0.000 0.443 87 F N 1.446 121.375 119.950 -0.035 0.000 2.399 87 F HA 0.692 5.218 4.527 -0.000 0.000 0.328 87 F C 0.478 176.288 175.800 0.016 0.000 1.084 87 F CA -0.528 57.370 58.000 -0.171 0.000 1.053 87 F CB 1.930 40.755 39.000 -0.291 0.000 1.209 87 F HN 0.698 nan 8.300 nan 0.000 0.502 88 S N 1.318 117.102 115.700 0.139 0.000 2.626 88 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 88 S C 0.214 174.837 174.600 0.039 0.000 1.175 88 S CA -0.963 57.320 58.200 0.139 0.000 0.982 88 S CB 0.924 64.293 63.200 0.282 0.000 1.093 88 S HN 0.743 nan 8.310 nan 0.000 0.472 89 K N 1.849 122.246 120.400 -0.004 0.000 2.442 89 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 89 K C 1.158 177.751 176.600 -0.012 0.000 1.044 89 K CA 1.687 57.958 56.287 -0.027 0.000 0.948 89 K CB -0.250 32.224 32.500 -0.044 0.000 0.762 89 K HN 0.478 nan 8.250 nan 0.000 0.472 90 S N 0.387 116.093 115.700 0.010 0.000 2.556 90 S HA 0.201 4.670 4.470 -0.000 0.000 0.216 90 S C 0.550 175.160 174.600 0.018 0.000 0.970 90 S CA -0.764 57.441 58.200 0.009 0.000 0.912 90 S CB -0.225 62.981 63.200 0.009 0.000 0.790 90 S HN 0.160 nan 8.310 nan 0.000 0.504 91 L N 2.576 123.813 121.223 0.024 0.000 2.410 91 L HA 0.265 4.605 4.340 -0.000 0.000 0.273 91 L C 0.619 177.479 176.870 -0.016 0.000 1.152 91 L CA -0.338 54.511 54.840 0.015 0.000 0.855 91 L CB 0.616 42.668 42.059 -0.011 0.000 1.129 91 L HN 0.217 nan 8.230 nan 0.000 0.463 92 K N 5.317 125.710 120.400 -0.013 0.000 2.436 92 K HA 0.152 4.472 4.320 -0.000 0.000 0.282 92 K C -2.225 174.350 176.600 -0.042 0.000 1.044 92 K CA -1.306 54.966 56.287 -0.025 0.000 1.028 92 K CB 0.578 33.069 32.500 -0.015 0.000 0.919 92 K HN 0.211 nan 8.250 nan 0.000 0.474 93 P HA -0.076 nan 4.420 nan 0.000 0.268 93 P C 0.636 177.894 177.300 -0.071 0.000 1.205 93 P CA -0.331 62.723 63.100 -0.077 0.000 0.771 93 P CB 0.826 32.469 31.700 -0.096 0.000 0.858 94 V N 2.666 122.540 119.914 -0.068 0.000 2.332 94 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 94 V C 1.200 177.237 176.094 -0.095 0.000 1.055 94 V CA 1.699 63.977 62.300 -0.036 0.000 1.038 94 V CB -0.351 31.480 31.823 0.014 0.000 0.651 94 V HN 0.487 nan 8.190 nan 0.000 0.450 95 V N -1.323 118.476 119.914 -0.192 0.000 3.225 95 V HA 0.446 4.566 4.120 -0.000 0.000 0.293 95 V C -1.645 174.277 176.094 -0.286 0.000 1.405 95 V CA -0.829 61.264 62.300 -0.345 0.000 1.038 95 V CB 2.374 33.721 31.823 -0.795 0.000 1.123 95 V HN 0.406 nan 8.190 nan 0.000 0.447 96 E N 4.210 124.251 120.200 -0.265 0.000 2.145 96 E HA 0.654 5.004 4.350 -0.000 0.000 0.270 96 E C -1.492 174.977 176.600 -0.220 0.000 0.906 96 E CA -0.529 55.742 56.400 -0.214 0.000 0.761 96 E CB 1.528 31.141 29.700 -0.146 0.000 1.116 96 E HN 0.657 nan 8.360 nan 0.000 0.408 97 L N 2.460 123.547 121.223 -0.226 0.000 2.298 97 L HA 0.546 4.885 4.340 -0.000 0.000 0.268 97 L C 0.162 176.957 176.870 -0.125 0.000 1.010 97 L CA -1.025 53.715 54.840 -0.168 0.000 0.812 97 L CB 1.617 43.562 42.059 -0.189 0.000 1.331 97 L HN 0.552 nan 8.230 nan 0.000 0.450 98 E N -0.298 119.861 120.200 -0.068 0.000 2.235 98 E HA 0.247 4.596 4.350 -0.000 0.000 0.265 98 E C -1.023 175.553 176.600 -0.040 0.000 0.940 98 E CA -0.705 55.665 56.400 -0.050 0.000 0.819 98 E CB 2.058 31.744 29.700 -0.023 0.000 1.206 98 E HN 0.433 nan 8.360 nan 0.000 0.409 99 S N 0.148 115.821 115.700 -0.045 0.000 2.544 99 S HA 0.232 4.702 4.470 -0.000 0.000 0.290 99 S C 0.996 175.566 174.600 -0.049 0.000 1.276 99 S CA 1.266 59.434 58.200 -0.052 0.000 1.075 99 S CB -0.297 62.860 63.200 -0.072 0.000 0.849 99 S HN 0.806 nan 8.310 nan 0.000 0.494 100 G N 4.336 113.091 108.800 -0.076 0.000 2.232 100 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 100 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 100 G C -0.224 174.595 174.900 -0.135 0.000 0.996 100 G CA 0.042 45.080 45.100 -0.103 0.000 0.626 100 G HN 0.679 nan 8.290 nan 0.000 0.509 101 D N 0.202 120.572 120.400 -0.049 0.000 2.360 101 D HA 0.604 5.244 4.640 -0.000 0.000 0.242 101 D C 0.254 176.500 176.300 -0.089 0.000 1.184 101 D CA 0.222 54.246 54.000 0.039 0.000 0.930 101 D CB 0.472 41.330 40.800 0.096 0.000 1.161 101 D HN 0.099 nan 8.370 nan 0.000 0.447 102 F N -0.059 119.890 119.950 -0.001 0.000 2.483 102 F HA 0.634 5.161 4.527 -0.000 0.000 0.329 102 F C 0.451 176.189 175.800 -0.103 0.000 1.064 102 F CA -0.786 57.094 58.000 -0.201 0.000 0.986 102 F CB 1.575 40.196 39.000 -0.631 0.000 1.218 102 F HN 0.232 nan 8.300 nan 0.000 0.484 103 A N 0.732 123.642 122.820 0.149 0.000 2.486 103 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 103 A C -1.093 176.656 177.584 0.275 0.000 1.048 103 A CA -0.650 51.559 52.037 0.288 0.000 0.696 103 A CB 1.167 20.433 19.000 0.445 0.000 1.278 103 A HN 0.603 nan 8.150 nan 0.000 0.405 104 T N 2.488 117.221 114.554 0.297 0.000 2.767 104 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 104 T C -0.359 174.261 174.700 -0.134 0.000 0.963 104 T CA 0.208 62.375 62.100 0.112 0.000 1.019 104 T CB 0.016 68.939 68.868 0.091 0.000 0.923 104 T HN 0.412 nan 8.240 nan 0.000 0.468 105 I N 3.053 123.645 120.570 0.038 0.000 2.468 105 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 105 I C 0.197 176.340 176.117 0.043 0.000 1.039 105 I CA -0.791 60.529 61.300 0.034 0.000 1.074 105 I CB 1.966 40.062 38.000 0.160 0.000 1.228 105 I HN 0.515 nan 8.210 nan 0.000 0.436 106 E N 4.527 124.710 120.200 -0.028 0.000 2.338 106 E HA 0.312 4.662 4.350 -0.000 0.000 0.272 106 E C -0.152 176.499 176.600 0.085 0.000 1.029 106 E CA -0.187 56.253 56.400 0.066 0.000 0.872 106 E CB 1.287 31.040 29.700 0.088 0.000 1.015 106 E HN 0.623 nan 8.360 nan 0.000 0.417 107 T N 0.345 114.988 114.554 0.148 0.000 2.907 107 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 107 T C -0.474 174.307 174.700 0.134 0.000 1.043 107 T CA -0.911 61.268 62.100 0.133 0.000 1.003 107 T CB 0.848 69.849 68.868 0.221 0.000 1.084 107 T HN 0.252 nan 8.240 nan 0.000 0.483 108 L N 1.594 122.873 121.223 0.093 0.000 2.365 108 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 108 L C 0.606 177.567 176.870 0.152 0.000 1.000 108 L CA -1.076 53.838 54.840 0.123 0.000 0.819 108 L CB 2.317 44.450 42.059 0.125 0.000 1.284 108 L HN 0.839 nan 8.230 nan 0.000 0.418 109 T N 0.624 115.291 114.554 0.188 0.000 2.870 109 T HA 0.050 4.400 4.350 -0.000 0.000 0.300 109 T C 1.347 176.221 174.700 0.290 0.000 0.989 109 T CA -0.311 61.926 62.100 0.228 0.000 1.139 109 T CB 0.263 69.230 68.868 0.164 0.000 0.920 109 T HN 0.686 nan 8.240 nan 0.000 0.537 110 H N 4.021 123.221 119.070 0.217 0.000 2.561 110 H HA -0.005 4.550 4.556 -0.000 0.000 0.278 110 H C 0.951 176.450 175.328 0.285 0.000 1.014 110 H CA 0.879 57.068 56.048 0.236 0.000 1.211 110 H CB -0.192 29.644 29.762 0.124 0.000 1.365 110 H HN 0.727 nan 8.280 nan 0.000 0.594 111 H N 0.518 119.576 119.070 -0.021 0.000 2.529 111 H HA 0.210 4.766 4.556 -0.000 0.000 0.277 111 H C 1.269 176.636 175.328 0.066 0.000 1.004 111 H CA 0.285 56.361 56.048 0.047 0.000 1.167 111 H CB 0.671 30.395 29.762 -0.064 0.000 1.445 111 H HN 0.331 nan 8.280 nan 0.000 0.554 112 S N 0.990 116.710 115.700 0.033 0.000 2.400 112 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 112 S C 1.836 176.301 174.600 -0.226 0.000 1.025 112 S CA 0.857 58.918 58.200 -0.233 0.000 0.993 112 S CB 0.015 62.803 63.200 -0.687 0.000 0.808 112 S HN 0.433 nan 8.310 nan 0.000 0.478 113 N N 1.268 119.875 118.700 -0.156 0.000 2.521 113 N HA 0.015 4.754 4.740 -0.000 0.000 0.188 113 N C 0.540 176.173 175.510 0.205 0.000 1.146 113 N CA 0.253 53.327 53.050 0.041 0.000 0.893 113 N CB -0.235 38.396 38.487 0.240 0.000 0.975 113 N HN 0.269 nan 8.380 nan 0.000 0.451 114 D N -0.227 120.332 120.400 0.265 0.000 2.264 114 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 114 D C -0.098 176.468 176.300 0.442 0.000 0.966 114 D CA 1.227 55.467 54.000 0.400 0.000 0.864 114 D CB 0.213 41.238 40.800 0.375 0.000 0.933 114 D HN 0.165 nan 8.370 nan 0.000 0.499 115 D N -1.187 119.368 120.400 0.259 0.000 2.445 115 D HA 0.253 4.892 4.640 -0.000 0.000 0.236 115 D C 0.632 176.918 176.300 -0.024 0.000 1.315 115 D CA -0.331 53.768 54.000 0.165 0.000 0.924 115 D CB 0.572 41.512 40.800 0.232 0.000 1.447 115 D HN -0.108 nan 8.370 nan 0.000 0.532 116 A N 1.834 124.612 122.820 -0.071 0.000 1.978 116 A HA -0.173 4.146 4.320 -0.000 0.000 0.220 116 A C 2.118 179.648 177.584 -0.090 0.000 1.170 116 A CA 2.174 54.156 52.037 -0.092 0.000 0.636 116 A CB -0.388 18.567 19.000 -0.074 0.000 0.810 116 A HN 0.579 nan 8.150 nan 0.000 0.448 117 S N -0.744 114.876 115.700 -0.133 0.000 2.419 117 S HA 0.031 4.501 4.470 -0.000 0.000 0.233 117 S C 0.907 175.474 174.600 -0.055 0.000 1.016 117 S CA 0.745 58.893 58.200 -0.087 0.000 0.974 117 S CB -0.615 62.520 63.200 -0.109 0.000 0.786 117 S HN 0.417 nan 8.310 nan 0.000 0.492 121 K N 2.317 122.729 120.400 0.021 0.000 2.472 121 K HA 0.410 4.730 4.320 -0.000 0.000 0.280 121 K C 1.059 177.697 176.600 0.063 0.000 1.028 121 K CA 1.476 57.789 56.287 0.044 0.000 1.045 121 K CB 0.199 32.714 32.500 0.026 0.000 0.902 121 K HN 1.116 nan 8.250 nan 0.000 0.478 122 G N 3.137 111.980 108.800 0.072 0.000 2.199 122 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 122 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 122 G C -0.309 174.639 174.900 0.079 0.000 0.982 122 G CA 0.258 45.403 45.100 0.074 0.000 0.632 122 G HN 0.731 nan 8.290 nan 0.000 0.529 123 D N 0.883 121.335 120.400 0.087 0.000 2.443 123 D HA 0.498 5.138 4.640 -0.000 0.000 0.221 123 D C -0.743 175.621 176.300 0.107 0.000 1.097 123 D CA -2.095 51.961 54.000 0.093 0.000 0.865 123 D CB 1.483 42.339 40.800 0.093 0.000 1.034 123 D HN 0.108 nan 8.370 nan 0.000 0.511 124 P HA -0.033 nan 4.420 nan 0.000 0.217 124 P C 1.334 178.706 177.300 0.120 0.000 1.150 124 P CA 0.903 64.066 63.100 0.103 0.000 0.832 124 P CB 0.294 32.042 31.700 0.080 0.000 0.787 125 G N 0.191 109.062 108.800 0.119 0.000 2.404 125 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.215 125 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.215 125 G C 1.680 176.682 174.900 0.171 0.000 1.174 125 G CA 0.954 46.132 45.100 0.129 0.000 0.780 125 G HN 0.320 nan 8.290 nan 0.000 0.537 126 A N 0.887 123.821 122.820 0.189 0.000 1.902 126 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 126 A C 2.146 179.946 177.584 0.360 0.000 1.181 126 A CA 1.922 54.127 52.037 0.280 0.000 0.623 126 A CB -0.429 18.659 19.000 0.148 0.000 0.818 126 A HN 0.449 nan 8.150 nan 0.000 0.443 127 E N 0.275 120.626 120.200 0.251 0.000 2.118 127 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 127 E C 2.364 179.155 176.600 0.317 0.000 0.992 127 E CA 1.576 58.145 56.400 0.280 0.000 0.804 127 E CB -0.198 29.632 29.700 0.216 0.000 0.741 127 E HN 0.821 nan 8.360 nan 0.000 0.458 128 S N 0.161 116.002 115.700 0.235 0.000 2.402 128 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 128 S C 2.146 176.862 174.600 0.195 0.000 1.021 128 S CA 0.843 59.154 58.200 0.185 0.000 0.974 128 S CB -0.241 63.029 63.200 0.116 0.000 0.800 128 S HN 0.046 nan 8.310 nan 0.000 0.484 129 V N 0.148 120.181 119.914 0.198 0.000 2.488 129 V HA 0.121 4.241 4.120 -0.000 0.000 0.246 129 V C 1.828 177.973 176.094 0.085 0.000 1.046 129 V CA 1.292 63.639 62.300 0.079 0.000 1.053 129 V CB -0.785 30.994 31.823 -0.074 0.000 0.679 129 V HN 0.480 nan 8.190 nan 0.000 0.458 130 F N -1.799 118.313 119.950 0.271 0.000 2.776 130 F HA 0.249 4.776 4.527 -0.000 0.000 0.300 130 F C 0.953 176.954 175.800 0.335 0.000 1.116 130 F CA -0.880 57.326 58.000 0.344 0.000 1.375 130 F CB -0.316 38.847 39.000 0.272 0.000 1.109 130 F HN 0.074 nan 8.300 nan 0.000 0.585 131 Y N 1.067 121.562 120.300 0.325 0.000 2.805 131 Y HA -0.015 4.534 4.550 -0.000 0.000 0.331 131 Y C -0.464 175.624 175.900 0.312 0.000 1.241 131 Y CA -0.108 58.157 58.100 0.275 0.000 1.546 131 Y CB 0.082 38.656 38.460 0.191 0.000 1.248 131 Y HN 0.113 nan 8.280 nan 0.000 0.559 132 W N 9.103 130.228 121.300 -0.291 0.000 3.268 132 W HA 0.248 4.908 4.660 -0.000 0.000 0.330 132 W C -1.891 174.451 176.519 -0.295 0.000 1.074 132 W CA -1.379 55.860 57.345 -0.177 0.000 1.263 132 W CB 0.635 30.008 29.460 -0.145 0.000 1.250 132 W HN 0.714 nan 8.180 nan 0.000 0.425 133 D N 0.808 121.338 120.400 0.217 0.000 2.689 133 D HA 0.395 5.035 4.640 -0.000 0.000 0.255 133 D C 1.081 177.591 176.300 0.350 0.000 1.113 133 D CA 0.055 54.139 54.000 0.140 0.000 1.115 133 D CB 0.594 41.461 40.800 0.112 0.000 1.334 133 D HN 0.018 nan 8.370 nan 0.000 0.621 134 S N -1.278 114.584 115.700 0.271 0.000 2.507 134 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 134 S C 1.062 175.897 174.600 0.391 0.000 0.988 134 S CA 0.660 59.065 58.200 0.342 0.000 0.944 134 S CB -0.424 62.886 63.200 0.184 0.000 0.762 134 S HN 0.489 nan 8.310 nan 0.000 0.526 135 K N 0.563 121.186 120.400 0.372 0.000 2.370 135 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 135 K C 0.649 177.454 176.600 0.341 0.000 1.070 135 K CA 0.103 56.557 56.287 0.277 0.000 0.998 135 K CB 0.495 33.113 32.500 0.198 0.000 0.911 135 K HN 0.607 nan 8.250 nan 0.000 0.533 136 R N 0.197 121.004 120.500 0.512 0.000 2.690 136 R HA 0.361 4.701 4.340 -0.000 0.000 0.269 136 R C -1.869 174.705 176.300 0.458 0.000 1.037 136 R CA -0.998 55.377 56.100 0.460 0.000 0.877 136 R CB 1.133 31.601 30.300 0.280 0.000 1.255 136 R HN -0.247 nan 8.270 nan 0.000 0.467 137 K N 0.927 121.472 120.400 0.240 0.000 2.270 137 K HA 0.330 4.649 4.320 -0.000 0.000 0.255 137 K C -0.058 176.598 176.600 0.095 0.000 0.936 137 K CA -0.956 55.339 56.287 0.013 0.000 0.809 137 K CB 1.637 33.862 32.500 -0.459 0.000 1.131 137 K HN 0.497 nan 8.250 nan 0.000 0.427 138 N N 0.298 119.098 118.700 0.166 0.000 2.244 138 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 138 N C -0.099 175.449 175.510 0.064 0.000 1.016 138 N CA 0.831 53.943 53.050 0.104 0.000 0.866 138 N CB 0.237 38.803 38.487 0.131 0.000 0.980 138 N HN 0.187 nan 8.380 nan 0.000 0.430 139 V N 1.223 121.166 119.914 0.049 0.000 2.325 139 V HA 0.130 4.250 4.120 -0.000 0.000 0.280 139 V C 0.437 176.483 176.094 -0.081 0.000 1.016 139 V CA -0.614 61.717 62.300 0.052 0.000 0.818 139 V CB 1.531 33.471 31.823 0.194 0.000 1.019 139 V HN -0.045 nan 8.190 nan 0.000 0.434 140 D N 3.421 123.778 120.400 -0.071 0.000 2.214 140 D HA -0.027 4.613 4.640 -0.000 0.000 0.217 140 D C 1.366 177.596 176.300 -0.116 0.000 0.973 140 D CA 0.567 54.490 54.000 -0.127 0.000 0.880 140 D CB 0.296 41.072 40.800 -0.039 0.000 1.031 140 D HN 0.471 nan 8.370 nan 0.000 0.468 141 R N 0.736 121.207 120.500 -0.048 0.000 2.480 141 R HA 0.073 4.413 4.340 -0.000 0.000 0.303 141 R C -0.575 175.667 176.300 -0.096 0.000 0.985 141 R CA 0.379 56.450 56.100 -0.049 0.000 1.051 141 R CB 0.154 30.436 30.300 -0.030 0.000 0.935 141 R HN 0.067 nan 8.270 nan 0.000 0.410 142 R N 3.781 124.143 120.500 -0.232 0.000 2.467 142 R HA 0.377 4.716 4.340 -0.000 0.000 0.299 142 R C -0.605 175.503 176.300 -0.319 0.000 1.120 142 R CA -0.140 55.662 56.100 -0.498 0.000 0.940 142 R CB 1.933 31.467 30.300 -1.277 0.000 1.161 142 R HN 1.017 nan 8.270 nan 0.000 0.506 149 H N 2.656 121.719 119.070 -0.012 0.000 2.972 149 H HA 0.049 4.604 4.556 -0.000 0.000 0.343 149 H C 1.630 176.949 175.328 -0.014 0.000 1.054 149 H CA 1.456 57.500 56.048 -0.005 0.000 1.412 149 H CB 1.567 31.336 29.762 0.013 0.000 1.385 149 H HN 0.224 nan 8.280 nan 0.000 0.600 150 K N 3.848 124.089 120.400 -0.264 0.000 2.281 150 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 150 K C 1.506 178.131 176.600 0.042 0.000 1.046 150 K CA 1.336 57.562 56.287 -0.102 0.000 0.938 150 K CB 0.078 32.473 32.500 -0.175 0.000 0.737 150 K HN 0.481 nan 8.250 nan 0.000 0.458 151 L N 0.274 121.653 121.223 0.260 0.000 2.446 151 L HA 0.208 4.548 4.340 -0.000 0.000 0.219 151 L C 0.757 177.498 176.870 -0.216 0.000 1.116 151 L CA 0.267 55.177 54.840 0.116 0.000 0.844 151 L CB 0.108 42.326 42.059 0.265 0.000 0.970 151 L HN 0.555 nan 8.230 nan 0.000 0.457 152 G N -0.589 108.126 108.800 -0.140 0.000 2.335 152 G HA2 0.214 4.174 3.960 -0.000 0.000 0.592 152 G HA3 0.214 4.174 3.960 -0.000 0.000 0.592 152 G C -0.726 174.165 174.900 -0.014 0.000 1.442 152 G CA -0.673 44.247 45.100 -0.300 0.000 0.976 152 G HN 0.139 nan 8.290 nan 0.000 0.652 153 A N -0.120 122.728 122.820 0.047 0.000 2.567 153 A HA 0.593 4.913 4.320 -0.000 0.000 0.240 153 A C 2.014 179.650 177.584 0.087 0.000 1.053 153 A CA 2.582 54.658 52.037 0.065 0.000 0.755 153 A CB -0.199 18.813 19.000 0.020 0.000 0.978 153 A HN 2.976 nan 8.150 nan 0.000 0.507 154 G N 1.344 110.155 108.800 0.018 0.000 2.253 154 G HA2 0.090 4.050 3.960 -0.000 0.000 0.251 154 G HA3 0.090 4.050 3.960 -0.000 0.000 0.251 154 G C 1.816 176.645 174.900 -0.118 0.000 0.998 154 G CA 0.993 46.056 45.100 -0.061 0.000 0.621 154 G HN 2.776 nan 8.290 nan 0.000 0.524 155 G N -0.351 108.382 108.800 -0.112 0.000 2.175 155 G HA2 0.316 4.276 3.960 -0.000 0.000 0.265 155 G HA3 0.316 4.276 3.960 -0.000 0.000 0.265 155 G C 1.867 176.620 174.900 -0.246 0.000 0.979 155 G CA 0.826 45.566 45.100 -0.600 0.000 0.663 155 G HN 2.862 nan 8.290 nan 0.000 0.533 159 V N -1.467 118.223 119.914 -0.373 0.000 3.411 159 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 159 V C 0.224 176.029 176.094 -0.481 0.000 1.543 159 V CA 0.080 62.116 62.300 -0.439 0.000 1.028 159 V CB -0.700 30.784 31.823 -0.565 0.000 0.840 159 V HN 0.624 nan 8.190 nan 0.000 0.435 160 H N 0.846 119.764 119.070 -0.253 0.000 2.467 160 H HA 0.704 5.260 4.556 -0.000 0.000 0.331 160 H C -0.316 174.777 175.328 -0.393 0.000 1.120 160 H CA -0.589 55.182 56.048 -0.461 0.000 1.270 160 H CB 1.634 31.202 29.762 -0.324 0.000 1.466 160 H HN 0.230 nan 8.280 nan 0.000 0.504 161 I N 3.991 124.317 120.570 -0.406 0.000 2.337 161 I HA 0.086 4.255 4.170 -0.000 0.000 0.291 161 I C -0.472 175.446 176.117 -0.330 0.000 1.046 161 I CA 0.055 61.012 61.300 -0.571 0.000 1.324 161 I CB 0.265 37.834 38.000 -0.718 0.000 1.409 161 I HN 0.283 nan 8.210 nan 0.000 0.494 162 L N 6.617 127.615 121.223 -0.374 0.000 2.298 162 L HA 0.407 4.746 4.340 -0.000 0.000 0.284 162 L C -0.047 176.615 176.870 -0.346 0.000 1.013 162 L CA -0.568 54.034 54.840 -0.397 0.000 0.824 162 L CB 1.455 43.153 42.059 -0.603 0.000 1.221 162 L HN 0.508 nan 8.230 nan 0.000 0.418 163 T N 2.260 116.652 114.554 -0.271 0.000 2.832 163 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 163 T C 0.559 175.129 174.700 -0.217 0.000 0.968 163 T CA 0.180 62.162 62.100 -0.197 0.000 1.107 163 T CB 1.492 70.292 68.868 -0.114 0.000 0.916 163 T HN 0.977 nan 8.240 nan 0.000 0.517 164 G N 4.198 112.898 108.800 -0.166 0.000 2.293 164 G HA2 0.178 4.138 3.960 -0.000 0.000 0.282 164 G HA3 0.178 4.138 3.960 -0.000 0.000 0.282 164 G C -3.318 171.487 174.900 -0.159 0.000 1.299 164 G CA -1.183 43.828 45.100 -0.148 0.000 1.018 164 G HN 0.597 nan 8.290 nan 0.000 0.478 165 P HA 0.554 nan 4.420 nan 0.000 0.276 165 P C -0.432 176.806 177.300 -0.102 0.000 1.244 165 P CA -0.489 62.535 63.100 -0.127 0.000 0.801 165 P CB 1.438 33.072 31.700 -0.110 0.000 1.006 166 V N 1.199 121.058 119.914 -0.091 0.000 2.370 166 V HA 0.569 4.689 4.120 -0.000 0.000 0.283 166 V C 0.461 176.423 176.094 -0.220 0.000 1.023 166 V CA -0.679 61.506 62.300 -0.191 0.000 0.857 166 V CB 0.779 32.412 31.823 -0.317 0.000 0.985 166 V HN 0.702 nan 8.190 nan 0.000 0.443 167 A N 6.428 129.118 122.820 -0.217 0.000 2.293 167 A HA 0.837 5.157 4.320 -0.000 0.000 0.302 167 A C -0.544 176.900 177.584 -0.234 0.000 1.119 167 A CA -0.493 51.434 52.037 -0.183 0.000 0.823 167 A CB 0.575 19.494 19.000 -0.135 0.000 1.097 167 A HN 0.628 nan 8.150 nan 0.000 0.491 168 I N 1.762 122.221 120.570 -0.185 0.000 2.410 168 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 168 I C 0.306 176.359 176.117 -0.106 0.000 1.009 168 I CA -0.500 60.697 61.300 -0.172 0.000 1.111 168 I CB 1.276 39.179 38.000 -0.160 0.000 1.262 168 I HN 0.806 nan 8.210 nan 0.000 0.443 169 K N 4.189 124.531 120.400 -0.095 0.000 2.472 169 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 169 K C 1.160 177.730 176.600 -0.049 0.000 1.028 169 K CA 1.307 57.554 56.287 -0.066 0.000 1.045 169 K CB 0.309 32.774 32.500 -0.058 0.000 0.902 169 K HN 0.940 nan 8.250 nan 0.000 0.478 170 G N 2.059 110.836 108.800 -0.039 0.000 2.176 170 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 170 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 170 G C 0.111 174.999 174.900 -0.020 0.000 0.979 170 G CA 0.105 45.189 45.100 -0.027 0.000 0.641 170 G HN 0.919 nan 8.290 nan 0.000 0.530 171 A N 0.359 123.165 122.820 -0.025 0.000 2.491 171 A HA 0.579 4.899 4.320 -0.000 0.000 0.261 171 A C 0.409 177.991 177.584 -0.003 0.000 1.101 171 A CA 0.660 52.691 52.037 -0.009 0.000 0.772 171 A CB 0.170 19.162 19.000 -0.013 0.000 1.043 171 A HN 0.547 nan 8.150 nan 0.000 0.501 172 E N 2.897 123.103 120.200 0.009 0.000 2.244 172 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 172 E C -2.718 173.895 176.600 0.023 0.000 0.914 172 E CA -2.314 54.093 56.400 0.011 0.000 0.794 172 E CB 1.323 31.029 29.700 0.010 0.000 1.210 172 E HN 0.376 nan 8.360 nan 0.000 0.414 173 P HA -0.032 nan 4.420 nan 0.000 0.261 173 P C 0.555 177.874 177.300 0.033 0.000 1.183 173 P CA 1.075 64.192 63.100 0.030 0.000 0.761 173 P CB 0.384 32.097 31.700 0.021 0.000 0.785 174 G N 1.991 110.818 108.800 0.045 0.000 2.232 174 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.226 174 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.226 174 G C 0.136 175.066 174.900 0.050 0.000 0.996 174 G CA -0.281 44.845 45.100 0.043 0.000 0.626 174 G HN 0.478 nan 8.290 nan 0.000 0.509 175 D N -0.217 120.217 120.400 0.058 0.000 2.414 175 D HA 0.583 5.223 4.640 -0.000 0.000 0.251 175 D C 0.402 176.764 176.300 0.103 0.000 1.252 175 D CA 0.009 54.054 54.000 0.076 0.000 0.999 175 D CB 1.549 42.391 40.800 0.070 0.000 1.093 175 D HN 0.226 nan 8.370 nan 0.000 0.515 176 V N 1.135 121.136 119.914 0.145 0.000 2.540 176 V HA 0.274 4.394 4.120 -0.000 0.000 0.302 176 V C -0.620 175.634 176.094 0.267 0.000 1.035 176 V CA -0.853 61.560 62.300 0.189 0.000 0.873 176 V CB 1.944 33.855 31.823 0.146 0.000 0.992 176 V HN 0.257 nan 8.190 nan 0.000 0.428 177 L N 4.344 125.732 121.223 0.275 0.000 2.272 177 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 177 L C 0.073 177.113 176.870 0.284 0.000 1.032 177 L CA 0.162 55.164 54.840 0.270 0.000 0.810 177 L CB 1.334 43.542 42.059 0.249 0.000 1.205 177 L HN 0.818 nan 8.230 nan 0.000 0.422 178 E N 4.268 124.620 120.200 0.254 0.000 2.200 178 E HA 0.470 4.820 4.350 -0.000 0.000 0.283 178 E C -1.613 174.917 176.600 -0.116 0.000 1.015 178 E CA -0.595 55.799 56.400 -0.009 0.000 0.819 178 E CB 1.151 30.965 29.700 0.190 0.000 1.081 178 E HN 0.500 nan 8.360 nan 0.000 0.397 179 V N 6.134 125.908 119.914 -0.234 0.000 2.380 179 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 179 V C -0.267 175.676 176.094 -0.252 0.000 1.015 179 V CA -0.764 61.366 62.300 -0.283 0.000 0.834 179 V CB 1.171 32.904 31.823 -0.150 0.000 1.009 179 V HN 0.685 nan 8.190 nan 0.000 0.428 180 R N 4.972 125.298 120.500 -0.290 0.000 2.234 180 R HA 0.545 4.885 4.340 -0.000 0.000 0.324 180 R C -0.601 175.618 176.300 -0.135 0.000 1.054 180 R CA -0.359 55.621 56.100 -0.200 0.000 0.912 180 R CB 1.242 31.424 30.300 -0.197 0.000 1.030 180 R HN 0.616 nan 8.270 nan 0.000 0.455 181 I N 4.640 125.171 120.570 -0.065 0.000 2.269 181 I HA -0.006 4.164 4.170 -0.000 0.000 0.293 181 I C 1.560 177.604 176.117 -0.123 0.000 1.106 181 I CA -0.213 61.020 61.300 -0.110 0.000 1.248 181 I CB 0.985 39.014 38.000 0.048 0.000 1.444 181 I HN 0.564 nan 8.210 nan 0.000 0.497 182 V N 0.836 120.652 119.914 -0.162 0.000 3.174 182 V HA 0.279 4.398 4.120 -0.000 0.000 0.254 182 V C 0.320 176.378 176.094 -0.060 0.000 1.120 182 V CA 0.868 63.128 62.300 -0.067 0.000 1.114 182 V CB 0.099 31.930 31.823 0.012 0.000 0.756 182 V HN 0.683 nan 8.190 nan 0.000 0.467 183 D N -1.569 118.767 120.400 -0.107 0.000 2.623 183 D HA 0.627 5.267 4.640 -0.000 0.000 0.241 183 D C -1.612 174.650 176.300 -0.064 0.000 1.241 183 D CA -0.095 53.870 54.000 -0.059 0.000 0.788 183 D CB 2.666 43.450 40.800 -0.027 0.000 1.413 183 D HN 0.004 nan 8.370 nan 0.000 0.429 184 V N 0.557 120.462 119.914 -0.017 0.000 2.808 184 V HA 0.930 5.050 4.120 -0.000 0.000 0.308 184 V C -0.687 175.411 176.094 0.006 0.000 1.099 184 V CA -0.706 61.601 62.300 0.012 0.000 0.920 184 V CB 1.616 33.428 31.823 -0.019 0.000 1.014 184 V HN 0.789 nan 8.190 nan 0.000 0.425 185 A N 3.957 126.793 122.820 0.027 0.000 2.449 185 A HA 0.884 5.204 4.320 -0.000 0.000 0.302 185 A C -1.046 176.548 177.584 0.016 0.000 1.048 185 A CA -0.642 51.405 52.037 0.017 0.000 0.708 185 A CB 1.334 20.354 19.000 0.034 0.000 1.274 185 A HN 0.802 nan 8.150 nan 0.000 0.410 186 L N 1.712 122.931 121.223 -0.008 0.000 2.456 186 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 186 L C 1.173 178.055 176.870 0.020 0.000 1.189 186 L CA -0.100 54.734 54.840 -0.010 0.000 0.846 186 L CB 0.495 42.528 42.059 -0.043 0.000 1.111 186 L HN 0.794 nan 8.230 nan 0.000 0.475 187 R N 4.518 125.042 120.500 0.040 0.000 2.242 187 R HA 0.240 4.580 4.340 -0.000 0.000 0.334 187 R C -2.343 173.988 176.300 0.050 0.000 1.071 187 R CA -1.511 54.626 56.100 0.063 0.000 0.922 187 R CB 0.593 30.944 30.300 0.086 0.000 1.023 187 R HN 0.261 nan 8.270 nan 0.000 0.458 188 P HA -0.041 nan 4.420 nan 0.000 0.268 188 P C -0.610 176.739 177.300 0.082 0.000 1.205 188 P CA -0.083 63.044 63.100 0.046 0.000 0.771 188 P CB 1.086 32.812 31.700 0.043 0.000 0.858 189 S N 1.917 117.683 115.700 0.111 0.000 2.558 189 S HA 0.191 4.661 4.470 -0.000 0.000 0.288 189 S C 1.388 176.083 174.600 0.159 0.000 1.318 189 S CA 0.078 58.388 58.200 0.183 0.000 1.056 189 S CB -0.173 63.225 63.200 0.329 0.000 0.853 189 S HN 0.469 nan 8.310 nan 0.000 0.505 190 A N 4.403 127.309 122.820 0.143 0.000 2.208 190 A HA 0.142 4.461 4.320 -0.000 0.000 0.209 190 A C 1.012 178.677 177.584 0.135 0.000 1.161 190 A CA -0.007 52.101 52.037 0.118 0.000 0.782 190 A CB -0.383 18.674 19.000 0.096 0.000 0.816 190 A HN 0.794 nan 8.150 nan 0.000 0.477 191 N N 1.282 120.099 118.700 0.195 0.000 2.431 191 N HA 0.087 4.827 4.740 -0.000 0.000 0.265 191 N C -1.805 173.823 175.510 0.198 0.000 1.184 191 N CA -1.662 51.523 53.050 0.224 0.000 0.943 191 N CB 1.217 39.926 38.487 0.369 0.000 1.080 191 N HN 0.097 nan 8.380 nan 0.000 0.477 192 P HA -0.076 nan 4.420 nan 0.000 0.230 192 P C 0.742 178.023 177.300 -0.030 0.000 1.158 192 P CA 0.739 63.864 63.100 0.043 0.000 0.769 192 P CB 0.372 32.084 31.700 0.020 0.000 0.807 193 E N -0.533 119.594 120.200 -0.121 0.000 2.274 193 E HA -0.088 4.261 4.350 -0.000 0.000 0.194 193 E C 0.055 176.299 176.600 -0.594 0.000 0.996 193 E CA 0.592 56.738 56.400 -0.423 0.000 0.840 193 E CB -0.192 29.109 29.700 -0.664 0.000 0.772 193 E HN 0.201 nan 8.360 nan 0.000 0.491 194 F N 1.046 121.060 119.950 0.107 0.000 2.831 194 F HA 0.298 4.825 4.527 -0.000 0.000 0.355 194 F C 0.001 175.851 175.800 0.082 0.000 1.341 194 F CA -0.664 57.422 58.000 0.143 0.000 1.201 194 F CB 0.424 39.633 39.000 0.348 0.000 1.058 194 F HN -0.258 nan 8.300 nan 0.000 0.514 195 K N 0.626 121.102 120.400 0.127 0.000 2.472 195 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 195 K C 1.341 177.972 176.600 0.051 0.000 1.028 195 K CA 1.330 57.663 56.287 0.077 0.000 1.045 195 K CB 0.170 32.687 32.500 0.029 0.000 0.902 195 K HN 0.633 nan 8.250 nan 0.000 0.478 196 G N 2.866 111.684 108.800 0.031 0.000 2.175 196 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 196 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 196 G C -0.375 174.491 174.900 -0.056 0.000 0.982 196 G CA 0.084 45.175 45.100 -0.014 0.000 0.641 196 G HN 0.528 nan 8.290 nan 0.000 0.527 197 K N 0.520 120.893 120.400 -0.046 0.000 2.166 197 K HA 0.799 5.119 4.320 -0.000 0.000 0.245 197 K C -0.353 176.111 176.600 -0.227 0.000 0.967 197 K CA -0.308 55.854 56.287 -0.209 0.000 0.863 197 K CB 1.690 34.004 32.500 -0.310 0.000 1.107 197 K HN 0.113 nan 8.250 nan 0.000 0.436 198 T N 1.276 115.588 114.554 -0.403 0.000 2.900 198 T HA 0.623 4.973 4.350 -0.000 0.000 0.295 198 T C -0.880 173.495 174.700 -0.543 0.000 1.044 198 T CA -0.532 61.404 62.100 -0.274 0.000 0.995 198 T CB 0.604 69.396 68.868 -0.125 0.000 1.072 198 T HN 0.236 nan 8.240 nan 0.000 0.473 199 F N 0.640 120.578 119.950 -0.020 0.000 2.538 199 F HA 0.787 5.314 4.527 -0.000 0.000 0.325 199 F C 0.873 176.683 175.800 0.016 0.000 1.066 199 F CA -0.504 57.492 58.000 -0.007 0.000 0.946 199 F CB 2.167 41.157 39.000 -0.017 0.000 1.199 199 F HN 0.751 nan 8.300 nan 0.000 0.473 200 G N -0.120 108.806 108.800 0.210 0.000 2.733 200 G HA2 0.539 4.499 3.960 -0.000 0.000 0.288 200 G HA3 0.539 4.499 3.960 -0.000 0.000 0.288 200 G C -1.843 173.139 174.900 0.136 0.000 1.373 200 G CA -0.858 44.321 45.100 0.131 0.000 0.895 200 G HN 0.600 nan 8.290 nan 0.000 0.479 201 S N -0.383 115.352 115.700 0.058 0.000 2.532 201 S HA 0.511 4.981 4.470 -0.000 0.000 0.299 201 S C -0.962 173.574 174.600 -0.107 0.000 1.105 201 S CA -0.921 57.277 58.200 -0.003 0.000 1.018 201 S CB 1.190 64.394 63.200 0.007 0.000 1.021 201 S HN 0.678 nan 8.310 nan 0.000 0.483 202 N N 4.525 123.191 118.700 -0.057 0.000 2.443 202 N HA 0.413 5.153 4.740 -0.000 0.000 0.269 202 N C -1.487 173.918 175.510 -0.175 0.000 0.985 202 N CA -0.363 52.614 53.050 -0.121 0.000 0.921 202 N CB 1.498 39.991 38.487 0.009 0.000 1.195 202 N HN 0.391 nan 8.380 nan 0.000 0.492 203 V N 2.379 122.141 119.914 -0.254 0.000 2.384 203 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 203 V C 0.392 176.337 176.094 -0.249 0.000 1.020 203 V CA -1.002 61.159 62.300 -0.232 0.000 0.850 203 V CB 0.953 32.661 31.823 -0.191 0.000 0.987 203 V HN 0.775 nan 8.190 nan 0.000 0.436 204 A N 4.503 127.188 122.820 -0.225 0.000 2.376 204 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 204 A C 0.445 177.925 177.584 -0.175 0.000 1.271 204 A CA 0.194 52.092 52.037 -0.231 0.000 0.926 204 A CB -0.015 18.851 19.000 -0.224 0.000 1.141 204 A HN 1.238 nan 8.150 nan 0.000 0.539 205 A N 2.417 125.017 122.820 -0.365 0.000 2.350 205 A HA 0.582 4.902 4.320 -0.000 0.000 0.318 205 A C 0.853 177.857 177.584 -0.966 0.000 1.132 205 A CA -0.314 51.182 52.037 -0.902 0.000 0.811 205 A CB 0.597 18.341 19.000 -2.093 0.000 1.313 205 A HN 1.013 nan 8.150 nan 0.000 0.454 206 N N -1.020 116.997 118.700 -1.138 0.000 2.443 206 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 206 N C 0.851 175.942 175.510 -0.698 0.000 1.037 206 N CA 2.031 54.171 53.050 -1.516 0.000 0.896 206 N CB -0.375 37.599 38.487 -0.856 0.000 0.959 206 N HN 0.847 nan 8.380 nan 0.000 0.442 207 W N -0.557 120.592 121.300 -0.253 0.000 3.290 207 W HA 0.584 5.244 4.660 -0.000 0.000 0.287 207 W C 0.482 177.073 176.519 0.121 0.000 1.288 207 W CA -0.871 56.463 57.345 -0.017 0.000 1.725 207 W CB -0.539 28.948 29.460 0.044 0.000 1.103 207 W HN -0.006 nan 8.180 nan 0.000 0.670 208 G N 0.562 109.298 108.800 -0.108 0.000 2.527 208 G HA2 0.110 4.070 3.960 -0.000 0.000 0.248 208 G HA3 0.110 4.070 3.960 -0.000 0.000 0.248 208 G C -0.280 174.805 174.900 0.308 0.000 1.231 208 G CA -0.566 44.648 45.100 0.189 0.000 0.838 208 G HN 0.272 nan 8.290 nan 0.000 0.570 209 F N 1.032 121.101 119.950 0.199 0.000 2.451 209 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 209 F C 2.516 178.395 175.800 0.133 0.000 1.101 209 F CA 1.595 59.669 58.000 0.122 0.000 1.436 209 F CB 0.288 39.289 39.000 0.001 0.000 1.074 209 F HN 0.651 nan 8.300 nan 0.000 0.553 210 H N -2.418 116.756 119.070 0.174 0.000 2.551 210 H HA -0.105 4.451 4.556 -0.000 0.000 0.266 210 H C 1.799 177.171 175.328 0.074 0.000 0.964 210 H CA 0.808 56.911 56.048 0.093 0.000 1.180 210 H CB -1.464 28.351 29.762 0.089 0.000 1.408 210 H HN 0.408 nan 8.280 nan 0.000 0.563 211 Y N 3.953 123.747 120.300 -0.844 0.000 2.293 211 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 211 Y C 1.450 177.143 175.900 -0.345 0.000 1.137 211 Y CA 1.653 59.254 58.100 -0.832 0.000 1.202 211 Y CB -0.057 38.064 38.460 -0.566 0.000 0.990 211 Y HN 0.357 nan 8.280 nan 0.000 0.537 212 N N -0.677 117.890 118.700 -0.222 0.000 2.313 212 N HA -0.023 4.717 4.740 -0.000 0.000 0.207 212 N C 0.209 175.620 175.510 -0.166 0.000 1.141 212 N CA 0.422 53.342 53.050 -0.217 0.000 0.830 212 N CB -0.147 38.277 38.487 -0.105 0.000 1.008 212 N HN 0.367 nan 8.380 nan 0.000 0.481 213 E N 0.118 120.227 120.200 -0.150 0.000 2.562 213 E HA 0.223 4.573 4.350 -0.000 0.000 0.214 213 E C 0.155 176.724 176.600 -0.052 0.000 0.979 213 E CA -0.289 56.063 56.400 -0.079 0.000 1.002 213 E CB 0.860 30.537 29.700 -0.039 0.000 1.048 213 E HN 0.355 nan 8.360 nan 0.000 0.488 214 L N 1.593 122.769 121.223 -0.079 0.000 2.456 214 L HA 0.097 4.436 4.340 -0.000 0.000 0.272 214 L C 1.555 178.404 176.870 -0.035 0.000 1.189 214 L CA -0.055 54.765 54.840 -0.033 0.000 0.846 214 L CB 0.649 42.682 42.059 -0.044 0.000 1.111 214 L HN -0.063 nan 8.230 nan 0.000 0.475 215 I N 0.513 121.076 120.570 -0.012 0.000 2.927 215 I HA 0.077 4.247 4.170 -0.000 0.000 0.268 215 I C 0.935 177.047 176.117 -0.009 0.000 1.153 215 I CA 0.575 61.869 61.300 -0.011 0.000 1.459 215 I CB -0.106 37.893 38.000 -0.001 0.000 1.149 215 I HN 0.670 nan 8.210 nan 0.000 0.443 216 E N 2.066 122.264 120.200 -0.003 0.000 2.343 216 E HA 0.107 4.456 4.350 -0.000 0.000 0.269 216 E C -0.118 176.479 176.600 -0.005 0.000 1.047 216 E CA -0.374 56.026 56.400 -0.001 0.000 0.874 216 E CB 1.050 30.754 29.700 0.007 0.000 1.033 216 E HN 0.084 nan 8.360 nan 0.000 0.409 217 E N 2.996 123.194 120.200 -0.003 0.000 2.366 217 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 217 E C -1.990 174.613 176.600 0.006 0.000 1.051 217 E CA -1.786 54.612 56.400 -0.003 0.000 0.884 217 E CB 0.248 29.947 29.700 -0.003 0.000 1.006 217 E HN 0.322 nan 8.360 nan 0.000 0.417 218 P HA 0.174 nan 4.420 nan 0.000 0.276 218 P C -0.017 177.273 177.300 -0.018 0.000 1.243 218 P CA -0.148 62.953 63.100 0.002 0.000 0.768 218 P CB 0.884 32.595 31.700 0.018 0.000 0.856 219 K N 1.337 121.712 120.400 -0.042 0.000 2.211 219 K HA -0.072 4.247 4.320 -0.000 0.000 0.203 219 K C 0.576 177.080 176.600 -0.159 0.000 1.050 219 K CA 1.064 57.301 56.287 -0.083 0.000 0.945 219 K CB -0.004 32.445 32.500 -0.084 0.000 0.732 219 K HN 0.232 nan 8.250 nan 0.000 0.451 220 K N 1.617 121.931 120.400 -0.144 0.000 2.299 220 K HA 0.144 4.463 4.320 -0.000 0.000 0.268 220 K C -0.970 175.606 176.600 -0.041 0.000 1.075 220 K CA -0.347 55.807 56.287 -0.222 0.000 0.936 220 K CB 0.650 33.058 32.500 -0.152 0.000 1.228 220 K HN 0.127 nan 8.250 nan 0.000 0.454 221 R N 0.956 121.465 120.500 0.014 0.000 2.680 221 R HA 0.471 4.811 4.340 -0.000 0.000 0.269 221 R C -1.172 175.290 176.300 0.270 0.000 1.026 221 R CA -0.942 55.251 56.100 0.154 0.000 0.889 221 R CB 1.553 31.913 30.300 0.100 0.000 1.241 221 R HN 0.274 nan 8.270 nan 0.000 0.463 222 E N 1.389 121.722 120.200 0.222 0.000 2.212 222 E HA 0.504 4.853 4.350 -0.000 0.000 0.268 222 E C -1.177 175.485 176.600 0.102 0.000 0.902 222 E CA -1.250 55.223 56.400 0.122 0.000 0.779 222 E CB 2.939 32.623 29.700 -0.027 0.000 1.172 222 E HN 0.295 nan 8.360 nan 0.000 0.409 223 V N 2.775 122.693 119.914 0.006 0.000 2.577 223 V HA 0.244 4.363 4.120 -0.000 0.000 0.303 223 V C -0.501 175.483 176.094 -0.183 0.000 1.042 223 V CA -0.883 61.380 62.300 -0.061 0.000 0.872 223 V CB 1.886 33.684 31.823 -0.042 0.000 0.998 223 V HN 0.424 nan 8.190 nan 0.000 0.423 224 V N 3.836 123.525 119.914 -0.375 0.000 2.383 224 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 224 V C 0.318 176.128 176.094 -0.473 0.000 1.036 224 V CA -0.088 61.915 62.300 -0.496 0.000 0.889 224 V CB 1.702 32.972 31.823 -0.923 0.000 0.985 224 V HN 0.955 nan 8.190 nan 0.000 0.459 225 T N 6.420 120.789 114.554 -0.308 0.000 2.791 225 T HA 0.529 4.879 4.350 -0.000 0.000 0.288 225 T C -0.279 174.218 174.700 -0.339 0.000 0.999 225 T CA -0.334 61.566 62.100 -0.332 0.000 0.952 225 T CB 0.835 69.576 68.868 -0.212 0.000 0.938 225 T HN 0.258 nan 8.240 nan 0.000 0.444 226 I N 3.635 123.865 120.570 -0.567 0.000 2.396 226 I HA 0.371 4.540 4.170 -0.000 0.000 0.292 226 I C -0.412 175.506 176.117 -0.331 0.000 0.999 226 I CA -0.815 60.244 61.300 -0.402 0.000 1.310 226 I CB 0.520 38.105 38.000 -0.692 0.000 1.404 226 I HN 0.615 nan 8.210 nan 0.000 0.496 227 Y N 3.369 123.689 120.300 0.033 0.000 2.468 227 Y HA 0.353 4.903 4.550 -0.000 0.000 0.342 227 Y C 0.517 176.480 175.900 0.105 0.000 1.021 227 Y CA -0.680 57.463 58.100 0.070 0.000 1.079 227 Y CB 1.688 40.149 38.460 0.000 0.000 1.226 227 Y HN 0.472 nan 8.280 nan 0.000 0.460 228 E N 3.486 123.779 120.200 0.155 0.000 2.175 228 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 228 E C -1.864 174.614 176.600 -0.203 0.000 0.969 228 E CA -0.473 55.807 56.400 -0.200 0.000 0.796 228 E CB 1.008 30.576 29.700 -0.221 0.000 1.104 228 E HN 0.645 nan 8.360 nan 0.000 0.395 229 L N 2.755 123.766 121.223 -0.353 0.000 2.341 229 L HA 0.312 4.652 4.340 -0.000 0.000 0.267 229 L C -0.268 176.416 176.870 -0.310 0.000 1.009 229 L CA -0.929 53.752 54.840 -0.264 0.000 0.819 229 L CB 1.646 43.591 42.059 -0.190 0.000 1.323 229 L HN 0.465 nan 8.230 nan 0.000 0.425 230 D N 0.927 121.164 120.400 -0.271 0.000 2.347 230 D HA 0.346 4.986 4.640 -0.000 0.000 0.235 230 D C 0.678 176.875 176.300 -0.172 0.000 1.149 230 D CA -0.138 53.720 54.000 -0.236 0.000 0.850 230 D CB 1.917 42.558 40.800 -0.265 0.000 1.061 230 D HN 0.598 nan 8.370 nan 0.000 0.487 231 A N 2.955 125.690 122.820 -0.142 0.000 2.067 231 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 231 A C 1.959 179.500 177.584 -0.071 0.000 1.158 231 A CA 1.746 53.727 52.037 -0.093 0.000 0.661 231 A CB -0.620 18.341 19.000 -0.065 0.000 0.801 231 A HN 0.657 nan 8.150 nan 0.000 0.452 232 T N -4.419 110.087 114.554 -0.080 0.000 3.055 232 T HA 0.324 4.674 4.350 -0.000 0.000 0.265 232 T C 1.558 176.218 174.700 -0.067 0.000 1.111 232 T CA 1.195 63.257 62.100 -0.063 0.000 1.118 232 T CB -0.262 68.569 68.868 -0.062 0.000 0.909 232 T HN 1.639 nan 8.240 nan 0.000 0.501 233 G N 1.303 110.049 108.800 -0.090 0.000 2.162 233 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 233 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 233 G C 0.579 175.426 174.900 -0.090 0.000 0.976 233 G CA 0.775 45.824 45.100 -0.086 0.000 0.655 233 G HN 0.673 nan 8.290 nan 0.000 0.533 234 E N -0.025 120.115 120.200 -0.100 0.000 2.051 234 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 234 E C 1.520 178.045 176.600 -0.126 0.000 0.991 234 E CA 0.520 56.865 56.400 -0.092 0.000 0.799 234 E CB 0.023 29.672 29.700 -0.086 0.000 0.748 234 E HN 0.521 nan 8.360 nan 0.000 0.449 235 R N 1.315 121.683 120.500 -0.220 0.000 2.265 235 R HA 0.057 4.397 4.340 -0.000 0.000 0.314 235 R C -0.226 175.869 176.300 -0.342 0.000 1.053 235 R CA 0.007 55.880 56.100 -0.379 0.000 0.931 235 R CB 0.390 30.305 30.300 -0.642 0.000 1.024 235 R HN 0.217 nan 8.270 nan 0.000 0.457 236 N N 5.778 124.353 118.700 -0.209 0.000 2.376 236 N HA 0.026 4.766 4.740 -0.000 0.000 0.249 236 N C -0.971 174.579 175.510 0.068 0.000 1.140 236 N CA -0.485 52.532 53.050 -0.056 0.000 0.870 236 N CB 0.230 38.730 38.487 0.023 0.000 1.124 236 N HN 0.516 nan 8.380 nan 0.000 0.505 237 W N -1.606 119.665 121.300 -0.049 0.000 3.118 237 W HA 0.808 5.468 4.660 -0.000 0.000 0.328 237 W C -1.497 174.996 176.519 -0.043 0.000 1.239 237 W CA -1.513 55.801 57.345 -0.052 0.000 1.176 237 W CB 0.857 30.292 29.460 -0.042 0.000 1.433 237 W HN -0.033 nan 8.180 nan 0.000 0.562 238 A N 2.639 125.643 122.820 0.308 0.000 2.306 238 A HA 0.908 5.228 4.320 -0.000 0.000 0.330 238 A C -0.476 177.372 177.584 0.439 0.000 1.146 238 A CA -1.057 51.111 52.037 0.218 0.000 0.827 238 A CB 1.189 20.236 19.000 0.078 0.000 1.178 238 A HN 0.664 nan 8.150 nan 0.000 0.490 239 R N 0.957 121.687 120.500 0.383 0.000 2.686 239 R HA 0.752 5.092 4.340 -0.000 0.000 0.283 239 R C -0.382 176.083 176.300 0.275 0.000 0.978 239 R CA -0.360 55.975 56.100 0.391 0.000 0.897 239 R CB 1.712 32.253 30.300 0.401 0.000 1.192 239 R HN 0.840 nan 8.270 nan 0.000 0.457 240 A N 2.528 125.412 122.820 0.106 0.000 2.425 240 A HA 0.238 4.557 4.320 -0.000 0.000 0.249 240 A C -0.303 177.280 177.584 -0.000 0.000 1.084 240 A CA -0.488 51.342 52.037 -0.345 0.000 0.781 240 A CB 0.017 18.765 19.000 -0.420 0.000 1.019 240 A HN 0.774 nan 8.150 nan 0.000 0.490 241 F N 1.251 121.067 119.950 -0.225 0.000 2.390 241 F HA 0.321 4.848 4.527 -0.000 0.000 0.281 241 F C 0.214 176.037 175.800 0.038 0.000 1.016 241 F CA 0.729 58.739 58.000 0.017 0.000 1.286 241 F CB -0.272 38.776 39.000 0.081 0.000 1.134 241 F HN 0.679 nan 8.300 nan 0.000 0.597 242 Y N -0.200 119.982 120.300 -0.197 0.000 2.689 242 Y HA 0.483 5.032 4.550 -0.000 0.000 0.333 242 Y C -1.398 174.308 175.900 -0.323 0.000 1.208 242 Y CA -2.044 55.790 58.100 -0.444 0.000 1.055 242 Y CB 0.267 38.089 38.460 -1.062 0.000 1.304 242 Y HN 0.133 nan 8.280 nan 0.000 0.455 243 N N 0.206 118.861 118.700 -0.075 0.000 2.380 243 N HA 0.712 5.452 4.740 -0.000 0.000 0.290 243 N C -1.793 173.796 175.510 0.132 0.000 1.236 243 N CA -0.832 52.165 53.050 -0.089 0.000 0.780 243 N CB 2.325 40.727 38.487 -0.143 0.000 1.438 243 N HN 0.969 nan 8.380 nan 0.000 0.491 244 Y N -3.059 117.238 120.300 -0.006 0.000 2.558 244 Y HA 0.520 5.070 4.550 -0.000 0.000 0.333 244 Y C -0.608 175.310 175.900 0.029 0.000 1.125 244 Y CA -1.288 56.806 58.100 -0.009 0.000 1.039 244 Y CB 1.153 39.584 38.460 -0.047 0.000 1.331 244 Y HN 0.758 nan 8.280 nan 0.000 0.456 245 R N 3.710 124.340 120.500 0.217 0.000 2.389 245 R HA 0.108 4.447 4.340 -0.000 0.000 0.295 245 R C -0.499 176.006 176.300 0.342 0.000 1.075 245 R CA -0.460 55.760 56.100 0.199 0.000 1.005 245 R CB 0.556 30.941 30.300 0.141 0.000 0.987 245 R HN 0.939 nan 8.270 nan 0.000 0.452 246 W N 6.322 127.704 121.300 0.136 0.000 2.322 246 W HA 0.009 4.669 4.660 -0.000 0.000 0.328 246 W C -0.756 175.840 176.519 0.129 0.000 1.395 246 W CA 0.381 57.831 57.345 0.175 0.000 1.267 246 W CB 0.619 30.152 29.460 0.121 0.000 1.259 246 W HN 0.726 nan 8.180 nan 0.000 0.560 247 T N 3.870 118.322 114.554 -0.170 0.000 2.950 247 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 247 T C -2.648 171.860 174.700 -0.320 0.000 1.035 247 T CA -2.343 59.677 62.100 -0.134 0.000 1.028 247 T CB 1.786 70.575 68.868 -0.133 0.000 1.109 247 T HN 0.172 nan 8.240 nan 0.000 0.514 248 P HA 0.155 nan 4.420 nan 0.000 0.263 248 P C -0.673 176.559 177.300 -0.115 0.000 1.195 248 P CA 0.011 63.120 63.100 0.015 0.000 0.762 248 P CB 0.247 31.983 31.700 0.061 0.000 0.799 249 Q N 2.579 122.347 119.800 -0.052 0.000 2.322 249 Q HA 0.285 4.624 4.340 -0.000 0.000 0.265 249 Q C -0.241 175.810 176.000 0.085 0.000 0.985 249 Q CA -0.575 55.172 55.803 -0.094 0.000 0.849 249 Q CB 2.313 30.911 28.738 -0.234 0.000 1.274 249 Q HN 0.335 nan 8.270 nan 0.000 0.449 250 K N 2.902 123.299 120.400 -0.005 0.000 2.262 250 K HA 0.121 4.440 4.320 -0.000 0.000 0.282 250 K C -0.478 176.082 176.600 -0.066 0.000 1.066 250 K CA -0.430 55.858 56.287 0.001 0.000 0.901 250 K CB 0.599 33.077 32.500 -0.037 0.000 1.089 250 K HN 0.553 nan 8.250 nan 0.000 0.476 251 D N 4.058 124.423 120.400 -0.059 0.000 2.377 251 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 251 D C -1.859 174.175 176.300 -0.443 0.000 1.196 251 D CA -1.789 51.961 54.000 -0.417 0.000 0.962 251 D CB 0.376 40.818 40.800 -0.596 0.000 1.127 251 D HN 0.231 nan 8.370 nan 0.000 0.471 252 P HA -0.040 nan 4.420 nan 0.000 0.228 252 P C 0.407 177.734 177.300 0.045 0.000 1.151 252 P CA 0.793 63.636 63.100 -0.428 0.000 0.770 252 P CB -0.029 31.291 31.700 -0.634 0.000 0.786 253 F N -1.516 118.446 119.950 0.020 0.000 2.765 253 F HA 0.370 4.896 4.527 -0.000 0.000 0.302 253 F C 1.921 177.753 175.800 0.052 0.000 1.111 253 F CA 0.220 58.306 58.000 0.143 0.000 1.359 253 F CB -0.959 38.214 39.000 0.288 0.000 1.097 253 F HN 0.038 nan 8.300 nan 0.000 0.577 254 G N 0.089 108.984 108.800 0.159 0.000 2.176 254 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.232 254 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.232 254 G C 0.077 175.002 174.900 0.041 0.000 0.986 254 G CA 0.092 45.235 45.100 0.071 0.000 0.643 254 G HN 0.112 nan 8.290 nan 0.000 0.522 255 V N 1.273 121.223 119.914 0.059 0.000 2.530 255 V HA 0.494 4.614 4.120 -0.000 0.000 0.282 255 V C 0.975 176.966 176.094 -0.171 0.000 1.048 255 V CA -0.501 61.765 62.300 -0.057 0.000 0.997 255 V CB 1.692 33.486 31.823 -0.049 0.000 0.987 255 V HN 0.248 nan 8.190 nan 0.000 0.477 256 V N 5.113 124.901 119.914 -0.212 0.000 2.481 256 V HA 0.364 4.483 4.120 -0.000 0.000 0.286 256 V C -0.075 175.865 176.094 -0.258 0.000 1.042 256 V CA -0.574 61.648 62.300 -0.131 0.000 0.928 256 V CB 1.142 32.943 31.823 -0.038 0.000 0.986 256 V HN 0.837 nan 8.190 nan 0.000 0.462 257 H N 6.487 125.663 119.070 0.176 0.000 2.786 257 H HA 0.256 4.812 4.556 -0.000 0.000 0.284 257 H C -1.931 173.641 175.328 0.407 0.000 1.104 257 H CA -1.624 54.596 56.048 0.287 0.000 1.339 257 H CB 1.777 31.773 29.762 0.390 0.000 1.427 257 H HN 0.474 nan 8.280 nan 0.000 0.497 258 P HA -0.025 nan 4.420 nan 0.000 0.229 258 P C 0.575 178.152 177.300 0.462 0.000 1.160 258 P CA 0.751 64.069 63.100 0.363 0.000 0.777 258 P CB 0.845 32.669 31.700 0.208 0.000 0.814 259 I N -5.733 115.040 120.570 0.339 0.000 3.239 259 I HA 0.420 4.590 4.170 -0.000 0.000 0.314 259 I C -0.307 175.711 176.117 -0.166 0.000 1.126 259 I CA -1.767 59.554 61.300 0.035 0.000 0.973 259 I CB 2.174 40.194 38.000 0.033 0.000 1.252 259 I HN -0.521 nan 8.210 nan 0.000 0.463 260 V N 3.196 122.793 119.914 -0.529 0.000 2.157 260 V HA 0.037 4.156 4.120 -0.000 0.000 0.241 260 V C 0.095 176.198 176.094 0.016 0.000 1.349 260 V CA 0.329 62.341 62.300 -0.479 0.000 1.319 260 V CB -1.328 30.165 31.823 -0.551 0.000 1.421 260 V HN 0.888 nan 8.190 nan 0.000 0.501 261 D N 0.855 121.327 120.400 0.119 0.000 2.398 261 D HA 0.064 4.703 4.640 -0.000 0.000 0.210 261 D C -0.103 176.330 176.300 0.222 0.000 1.094 261 D CA -0.081 54.029 54.000 0.183 0.000 0.839 261 D CB 0.274 41.212 40.800 0.231 0.000 0.963 261 D HN 0.411 nan 8.370 nan 0.000 0.506 262 Y N 0.538 120.842 120.300 0.007 0.000 2.482 262 Y HA 0.411 4.961 4.550 -0.000 0.000 0.334 262 Y C -2.820 173.016 175.900 -0.107 0.000 1.091 262 Y CA -2.152 55.907 58.100 -0.068 0.000 1.027 262 Y CB 2.089 40.549 38.460 -0.000 0.000 1.306 262 Y HN -0.237 nan 8.280 nan 0.000 0.446 263 P HA 0.356 nan 4.420 nan 0.000 0.282 263 P C 0.279 177.488 177.300 -0.153 0.000 1.249 263 P CA 0.737 63.670 63.100 -0.278 0.000 0.806 263 P CB 1.503 33.056 31.700 -0.245 0.000 0.984 264 G N 0.938 109.894 108.800 0.260 0.000 2.143 264 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 264 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 264 G C -0.010 175.207 174.900 0.529 0.000 0.991 264 G CA -0.109 45.328 45.100 0.560 0.000 0.689 264 G HN 0.516 nan 8.290 nan 0.000 0.522 265 V N 2.599 122.743 119.914 0.383 0.000 2.529 265 V HA 0.313 4.433 4.120 -0.000 0.000 0.292 265 V C -0.998 175.214 176.094 0.197 0.000 1.028 265 V CA -0.762 61.670 62.300 0.221 0.000 1.074 265 V CB 1.016 32.888 31.823 0.082 0.000 0.958 265 V HN 0.302 nan 8.190 nan 0.000 0.481 266 P HA 0.137 nan 4.420 nan 0.000 0.276 266 P C -0.440 176.860 177.300 -0.001 0.000 1.253 266 P CA -0.013 63.119 63.100 0.052 0.000 0.766 266 P CB 0.821 32.502 31.700 -0.031 0.000 0.845 267 V N 4.328 124.277 119.914 0.059 0.000 2.508 267 V HA 0.031 4.151 4.120 -0.000 0.000 0.281 267 V C 0.938 177.032 176.094 -0.000 0.000 1.041 267 V CA 0.165 62.441 62.300 -0.038 0.000 1.016 267 V CB 0.485 32.314 31.823 0.009 0.000 0.984 267 V HN 0.531 nan 8.190 nan 0.000 0.478 268 D N 3.377 123.708 120.400 -0.115 0.000 2.365 268 D HA 0.099 4.739 4.640 -0.000 0.000 0.237 268 D C 1.125 177.362 176.300 -0.105 0.000 1.190 268 D CA 0.014 53.964 54.000 -0.083 0.000 0.867 268 D CB 0.416 41.143 40.800 -0.122 0.000 1.050 268 D HN 0.637 nan 8.370 nan 0.000 0.491 269 H N 1.667 120.601 119.070 -0.227 0.000 2.546 269 H HA -0.080 4.475 4.556 -0.000 0.000 0.277 269 H C 1.758 176.945 175.328 -0.235 0.000 1.004 269 H CA 0.870 56.750 56.048 -0.280 0.000 1.231 269 H CB 0.570 30.180 29.762 -0.254 0.000 1.382 269 H HN 0.415 nan 8.280 nan 0.000 0.580 270 S N 0.394 116.046 115.700 -0.081 0.000 2.515 270 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 270 S C 1.952 176.476 174.600 -0.127 0.000 0.987 270 S CA 1.109 59.252 58.200 -0.095 0.000 0.936 270 S CB -0.304 62.853 63.200 -0.073 0.000 0.766 270 S HN 0.447 nan 8.310 nan 0.000 0.528 271 T N -0.042 114.407 114.554 -0.174 0.000 3.092 271 T HA 0.495 4.845 4.350 -0.000 0.000 0.258 271 T C 0.422 174.989 174.700 -0.223 0.000 1.031 271 T CA -0.536 61.458 62.100 -0.178 0.000 0.925 271 T CB -0.744 68.014 68.868 -0.184 0.000 1.036 271 T HN 0.663 nan 8.240 nan 0.000 0.544 272 I N -2.582 117.811 120.570 -0.295 0.000 3.002 272 I HA 0.821 4.991 4.170 -0.000 0.000 0.310 272 I C -0.788 175.182 176.117 -0.245 0.000 1.087 272 I CA -1.391 59.717 61.300 -0.319 0.000 1.017 272 I CB 2.401 40.005 38.000 -0.660 0.000 1.226 272 I HN -0.082 nan 8.210 nan 0.000 0.443 273 S N 2.568 118.181 115.700 -0.145 0.000 2.594 273 S HA 0.421 4.891 4.470 -0.000 0.000 0.322 273 S C -0.549 174.010 174.600 -0.068 0.000 1.085 273 S CA -0.750 57.397 58.200 -0.090 0.000 1.116 273 S CB 0.272 63.452 63.200 -0.033 0.000 0.979 273 S HN 0.595 nan 8.310 nan 0.000 0.465 274 K N 3.509 123.823 120.400 -0.143 0.000 2.297 274 K HA 0.199 4.519 4.320 -0.000 0.000 0.286 274 K C -0.297 176.220 176.600 -0.137 0.000 1.053 274 K CA -0.444 55.712 56.287 -0.217 0.000 0.940 274 K CB 0.406 32.553 32.500 -0.589 0.000 1.019 274 K HN 0.462 nan 8.250 nan 0.000 0.475 275 N N 3.544 122.180 118.700 -0.106 0.000 2.469 275 N HA 0.127 4.867 4.740 -0.000 0.000 0.253 275 N C -1.437 174.025 175.510 -0.079 0.000 0.970 275 N CA -0.285 52.752 53.050 -0.022 0.000 0.940 275 N CB 0.336 38.831 38.487 0.013 0.000 1.128 275 N HN 0.310 nan 8.380 nan 0.000 0.503 276 Y N 1.955 122.290 120.300 0.058 0.000 2.392 276 Y HA 0.290 4.839 4.550 -0.000 0.000 0.323 276 Y C 1.257 177.217 175.900 0.100 0.000 1.291 276 Y CA -0.237 57.923 58.100 0.100 0.000 1.345 276 Y CB 0.746 39.254 38.460 0.081 0.000 1.320 276 Y HN 0.533 nan 8.280 nan 0.000 0.518 277 N N -1.442 117.445 118.700 0.310 0.000 2.741 277 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 277 N C -0.847 174.733 175.510 0.116 0.000 1.115 277 N CA 0.814 53.982 53.050 0.197 0.000 0.724 277 N CB -1.944 36.644 38.487 0.167 0.000 1.090 277 N HN 0.369 nan 8.380 nan 0.000 0.558 278 V N -2.413 117.550 119.914 0.081 0.000 2.834 278 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 278 V C 1.784 177.890 176.094 0.021 0.000 1.066 278 V CA -0.647 61.670 62.300 0.028 0.000 1.052 278 V CB 1.090 32.901 31.823 -0.020 0.000 1.021 278 V HN 0.277 nan 8.190 nan 0.000 0.480 279 L N -0.684 120.551 121.223 0.019 0.000 3.739 279 L HA -0.169 4.171 4.340 -0.000 0.000 0.442 279 L C 0.765 177.660 176.870 0.042 0.000 1.241 279 L CA 0.677 55.536 54.840 0.032 0.000 0.819 279 L CB -1.194 40.898 42.059 0.053 0.000 1.679 279 L HN 0.953 nan 8.230 nan 0.000 0.889 280 K N 1.683 122.107 120.400 0.041 0.000 2.416 280 K HA 0.118 4.438 4.320 -0.000 0.000 0.283 280 K C 1.162 177.774 176.600 0.020 0.000 1.037 280 K CA 0.455 56.771 56.287 0.049 0.000 0.995 280 K CB 0.278 32.809 32.500 0.052 0.000 0.938 280 K HN 0.329 nan 8.250 nan 0.000 0.475 281 N N 1.832 120.542 118.700 0.017 0.000 2.800 281 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 281 N C -0.794 174.654 175.510 -0.104 0.000 1.078 281 N CA 0.997 54.022 53.050 -0.043 0.000 0.804 281 N CB -1.527 36.938 38.487 -0.036 0.000 1.135 281 N HN 0.529 nan 8.380 nan 0.000 0.565 282 I N 1.374 121.907 120.570 -0.061 0.000 2.371 282 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 282 I C 0.699 176.737 176.117 -0.131 0.000 1.028 282 I CA -0.166 61.081 61.300 -0.088 0.000 1.345 282 I CB 0.771 38.759 38.000 -0.020 0.000 1.407 282 I HN -0.210 nan 8.210 nan 0.000 0.501 283 R N 5.786 126.116 120.500 -0.284 0.000 2.247 283 R HA 0.421 4.761 4.340 -0.000 0.000 0.329 283 R C -1.096 175.127 176.300 -0.129 0.000 1.014 283 R CA -0.623 55.224 56.100 -0.421 0.000 0.907 283 R CB 1.278 30.908 30.300 -1.117 0.000 1.146 283 R HN 0.355 nan 8.270 nan 0.000 0.499 284 V N 5.671 125.620 119.914 0.058 0.000 2.408 284 V HA 0.179 4.299 4.120 -0.000 0.000 0.267 284 V C -1.912 174.209 176.094 0.044 0.000 1.047 284 V CA -2.067 60.237 62.300 0.007 0.000 0.937 284 V CB 1.024 32.823 31.823 -0.040 0.000 0.999 284 V HN 0.513 nan 8.190 nan 0.000 0.472 285 P HA 0.096 nan 4.420 nan 0.000 0.269 285 P C -0.379 176.896 177.300 -0.041 0.000 1.209 285 P CA 0.022 63.119 63.100 -0.004 0.000 0.776 285 P CB 0.526 32.176 31.700 -0.084 0.000 0.876 286 V N 5.115 125.024 119.914 -0.009 0.000 2.546 286 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 286 V C 0.899 176.978 176.094 -0.026 0.000 1.050 286 V CA 0.086 62.368 62.300 -0.029 0.000 0.981 286 V CB 0.642 32.447 31.823 -0.030 0.000 0.990 286 V HN 0.475 nan 8.190 nan 0.000 0.474 287 R N 3.912 124.420 120.500 0.014 0.000 2.687 287 R HA 0.292 4.631 4.340 -0.000 0.000 0.264 287 R C -2.870 173.584 176.300 0.257 0.000 1.715 287 R CA -1.445 54.718 56.100 0.105 0.000 1.633 287 R CB 1.507 31.828 30.300 0.035 0.000 1.353 287 R HN 0.479 nan 8.270 nan 0.000 0.653 288 P HA 0.014 nan 4.420 nan 0.000 0.271 288 P C -0.930 176.403 177.300 0.055 0.000 1.216 288 P CA 0.319 63.425 63.100 0.010 0.000 0.776 288 P CB 0.656 32.303 31.700 -0.087 0.000 0.881 289 H N 0.023 118.973 119.070 -0.199 0.000 3.003 289 H HA 0.369 4.925 4.556 -0.000 0.000 0.327 289 H C -1.591 173.446 175.328 -0.485 0.000 1.353 289 H CA -0.876 55.024 56.048 -0.246 0.000 1.142 289 H CB 0.098 29.866 29.762 0.010 0.000 1.864 289 H HN 0.095 nan 8.280 nan 0.000 0.529 290 F N 1.140 121.157 119.950 0.111 0.000 2.391 290 F HA 0.369 4.896 4.527 -0.000 0.000 0.359 290 F C 1.605 177.359 175.800 -0.075 0.000 1.122 290 F CA 0.296 58.289 58.000 -0.012 0.000 1.120 290 F CB 1.708 40.769 39.000 0.101 0.000 1.142 290 F HN 0.882 nan 8.300 nan 0.000 0.483 291 G N 2.146 110.805 108.800 -0.236 0.000 2.408 291 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 291 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 291 G C 0.549 175.399 174.900 -0.083 0.000 1.150 291 G CA 0.765 45.709 45.100 -0.260 0.000 0.776 291 G HN 0.547 nan 8.290 nan 0.000 0.542 295 L N 0.665 121.679 121.223 -0.349 0.000 2.334 295 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 295 L C 0.847 177.508 176.870 -0.348 0.000 1.013 295 L CA -1.056 53.670 54.840 -0.189 0.000 0.816 295 L CB 1.904 43.922 42.059 -0.069 0.000 1.278 295 L HN 0.807 nan 8.230 nan 0.000 0.431 296 A N 4.051 126.737 122.820 -0.222 0.000 2.520 296 A HA 0.417 4.737 4.320 -0.000 0.000 0.245 296 A C -2.247 175.100 177.584 -0.395 0.000 1.072 296 A CA -0.765 51.080 52.037 -0.319 0.000 0.761 296 A CB -0.566 18.372 19.000 -0.103 0.000 1.004 296 A HN 0.407 nan 8.150 nan 0.000 0.499 297 P HA 0.217 nan 4.420 nan 0.000 0.279 297 P C 0.061 177.265 177.300 -0.161 0.000 1.252 297 P CA -0.597 62.285 63.100 -0.363 0.000 0.811 297 P CB 1.169 32.559 31.700 -0.518 0.000 1.035 298 K N 0.965 121.340 120.400 -0.042 0.000 2.288 298 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 298 K C 0.969 177.550 176.600 -0.032 0.000 1.048 298 K CA 1.254 57.524 56.287 -0.028 0.000 0.956 298 K CB -0.247 32.252 32.500 -0.000 0.000 0.746 298 K HN 0.154 nan 8.250 nan 0.000 0.461 299 E N 0.922 121.106 120.200 -0.026 0.000 2.274 299 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 299 E C 0.046 176.612 176.600 -0.057 0.000 0.996 299 E CA 0.944 57.321 56.400 -0.039 0.000 0.840 299 E CB 0.409 30.085 29.700 -0.040 0.000 0.772 299 E HN 0.498 nan 8.360 nan 0.000 0.491 300 A N -0.513 122.267 122.820 -0.067 0.000 2.606 300 A HA 0.374 4.694 4.320 -0.000 0.000 0.293 300 A C -0.268 177.289 177.584 -0.045 0.000 1.082 300 A CA -0.582 51.423 52.037 -0.053 0.000 0.685 300 A CB 1.316 20.285 19.000 -0.052 0.000 1.284 300 A HN -0.057 nan 8.150 nan 0.000 0.408 301 D N 0.004 120.388 120.400 -0.027 0.000 2.162 301 D HA 0.107 4.747 4.640 -0.000 0.000 0.205 301 D C 0.177 176.485 176.300 0.015 0.000 0.964 301 D CA 1.328 55.320 54.000 -0.014 0.000 0.847 301 D CB 0.069 40.859 40.800 -0.017 0.000 0.988 301 D HN 0.438 nan 8.370 nan 0.000 0.480 302 L N 0.893 122.121 121.223 0.009 0.000 2.325 302 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 302 L C -1.146 175.769 176.870 0.076 0.000 1.004 302 L CA -0.852 54.010 54.840 0.037 0.000 0.823 302 L CB 2.527 44.528 42.059 -0.097 0.000 1.236 302 L HN -0.281 nan 8.230 nan 0.000 0.415 303 V N 2.732 122.748 119.914 0.170 0.000 2.443 303 V HA 0.244 4.364 4.120 -0.000 0.000 0.293 303 V C 0.156 176.428 176.094 0.297 0.000 1.021 303 V CA -0.874 61.533 62.300 0.179 0.000 0.848 303 V CB 1.761 33.622 31.823 0.063 0.000 0.998 303 V HN 0.708 nan 8.190 nan 0.000 0.424 304 N N 3.068 121.937 118.700 0.281 0.000 2.301 304 N HA -0.101 4.639 4.740 -0.000 0.000 0.267 304 N C 1.545 177.272 175.510 0.362 0.000 1.304 304 N CA 1.019 54.245 53.050 0.292 0.000 0.851 304 N CB 1.266 39.933 38.487 0.301 0.000 1.070 304 N HN 0.879 nan 8.380 nan 0.000 0.483 305 S N 2.324 118.224 115.700 0.333 0.000 2.474 305 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 305 S C 1.837 176.675 174.600 0.395 0.000 0.997 305 S CA 0.733 59.174 58.200 0.401 0.000 0.949 305 S CB -0.106 63.282 63.200 0.314 0.000 0.766 305 S HN 0.338 nan 8.310 nan 0.000 0.517 306 V N 2.374 122.495 119.914 0.344 0.000 2.270 306 V HA 0.053 4.173 4.120 -0.000 0.000 0.245 306 V C -1.911 174.283 176.094 0.167 0.000 1.043 306 V CA 0.889 63.386 62.300 0.329 0.000 1.014 306 V CB -1.409 30.588 31.823 0.291 0.000 0.645 306 V HN 0.395 nan 8.190 nan 0.000 0.447 307 P HA 0.240 nan 4.420 nan 0.000 0.287 307 P C -2.556 174.617 177.300 -0.213 0.000 1.281 307 P CA -1.652 61.316 63.100 -0.221 0.000 0.781 307 P CB 0.590 31.866 31.700 -0.708 0.000 0.903 308 P HA 0.178 nan 4.420 nan 0.000 0.274 308 P C -0.284 176.427 177.300 -0.983 0.000 1.256 308 P CA 0.131 62.834 63.100 -0.661 0.000 0.795 308 P CB 0.908 32.231 31.700 -0.629 0.000 1.038 309 S N -1.745 113.204 115.700 -1.252 0.000 2.755 309 S HA 0.194 4.664 4.470 -0.000 0.000 0.286 309 S C 1.254 175.541 174.600 -0.521 0.000 1.207 309 S CA -0.376 57.343 58.200 -0.802 0.000 0.892 309 S CB -0.420 62.668 63.200 -0.187 0.000 1.240 309 S HN 0.687 nan 8.310 nan 0.000 0.525 310 H N 1.400 120.430 119.070 -0.067 0.000 2.362 310 H HA -0.160 4.396 4.556 -0.000 0.000 0.294 310 H C 1.650 177.035 175.328 0.095 0.000 1.113 310 H CA 2.587 58.720 56.048 0.142 0.000 1.253 310 H CB -1.329 28.540 29.762 0.178 0.000 1.363 310 H HN 0.645 nan 8.280 nan 0.000 0.494 311 F N 0.365 119.961 119.950 -0.589 0.000 2.802 311 F HA 0.454 4.981 4.527 -0.000 0.000 0.300 311 F C 1.491 177.138 175.800 -0.254 0.000 1.168 311 F CA 0.176 57.919 58.000 -0.427 0.000 1.433 311 F CB -0.013 38.577 39.000 -0.684 0.000 1.115 311 F HN 0.582 nan 8.300 nan 0.000 0.582 312 G N 0.114 108.610 108.800 -0.507 0.000 2.826 312 G HA2 0.286 4.246 3.960 -0.000 0.000 0.233 312 G HA3 0.286 4.246 3.960 -0.000 0.000 0.233 312 G C 0.701 175.199 174.900 -0.671 0.000 1.296 312 G CA 0.127 45.067 45.100 -0.266 0.000 1.001 312 G HN 1.688 nan 8.290 nan 0.000 0.576 313 G N 0.119 108.699 108.800 -0.367 0.000 2.488 313 G HA2 0.071 4.031 3.960 -0.000 0.000 0.237 313 G HA3 0.071 4.031 3.960 -0.000 0.000 0.237 313 G C 0.162 175.013 174.900 -0.082 0.000 1.209 313 G CA 0.913 45.925 45.100 -0.147 0.000 0.929 313 G HN 2.220 nan 8.290 nan 0.000 0.578 314 N N 1.600 120.250 118.700 -0.084 0.000 3.303 314 N HA 0.367 5.107 4.740 -0.000 0.000 0.304 314 N C 1.737 177.227 175.510 -0.033 0.000 1.302 314 N CA 0.284 53.277 53.050 -0.095 0.000 1.213 314 N CB -0.641 37.775 38.487 -0.118 0.000 1.481 314 N HN 0.493 nan 8.380 nan 0.000 0.546 315 I N -0.128 120.432 120.570 -0.017 0.000 2.394 315 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 315 I C 0.085 176.275 176.117 0.123 0.000 1.136 315 I CA 0.415 61.751 61.300 0.059 0.000 1.425 315 I CB -0.173 37.797 38.000 -0.050 0.000 1.079 315 I HN 0.260 nan 8.210 nan 0.000 0.425 316 D N 2.023 122.498 120.400 0.126 0.000 2.708 316 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 316 D C -0.112 176.294 176.300 0.177 0.000 1.146 316 D CA 0.639 54.781 54.000 0.237 0.000 0.662 316 D CB -1.675 39.309 40.800 0.307 0.000 1.059 316 D HN 0.301 nan 8.370 nan 0.000 0.428 317 N N 1.022 119.758 118.700 0.060 0.000 2.426 317 N HA 0.059 4.799 4.740 -0.000 0.000 0.257 317 N C 1.411 176.729 175.510 -0.321 0.000 1.002 317 N CA -0.661 52.316 53.050 -0.121 0.000 0.942 317 N CB 0.346 38.773 38.487 -0.100 0.000 1.112 317 N HN 0.358 nan 8.380 nan 0.000 0.499 318 W N 4.426 125.443 121.300 -0.471 0.000 2.424 318 W HA -0.115 4.545 4.660 -0.000 0.000 0.264 318 W C 0.328 176.528 176.519 -0.531 0.000 1.229 318 W CA 0.043 56.803 57.345 -0.974 0.000 1.208 318 W CB -0.343 28.804 29.460 -0.523 0.000 1.127 318 W HN 0.460 nan 8.180 nan 0.000 0.588 319 R N 0.957 120.995 120.500 -0.770 0.000 2.307 319 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 319 R C 0.953 177.139 176.300 -0.190 0.000 1.000 319 R CA 0.427 56.169 56.100 -0.596 0.000 1.023 319 R CB -0.275 29.517 30.300 -0.845 0.000 0.908 319 R HN 0.197 nan 8.270 nan 0.000 0.473 320 I N 1.538 122.060 120.570 -0.079 0.000 2.204 320 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 320 I C 0.652 176.890 176.117 0.201 0.000 1.153 320 I CA -0.295 61.057 61.300 0.087 0.000 1.546 320 I CB 0.263 38.339 38.000 0.128 0.000 1.490 320 I HN 0.131 nan 8.210 nan 0.000 0.697 321 G N 3.313 112.197 108.800 0.141 0.000 3.058 321 G HA2 0.309 4.269 3.960 -0.000 0.000 0.282 321 G HA3 0.309 4.269 3.960 -0.000 0.000 0.282 321 G C -0.943 174.011 174.900 0.091 0.000 1.248 321 G CA -0.742 44.438 45.100 0.133 0.000 0.822 321 G HN 0.282 nan 8.290 nan 0.000 0.579 322 K N 0.042 120.474 120.400 0.053 0.000 2.472 322 K HA 0.388 4.708 4.320 -0.000 0.000 0.280 322 K C 1.146 177.752 176.600 0.010 0.000 1.028 322 K CA 1.303 57.602 56.287 0.019 0.000 1.045 322 K CB 0.026 32.530 32.500 0.007 0.000 0.902 322 K HN 1.524 nan 8.250 nan 0.000 0.478 323 G N 1.862 110.656 108.800 -0.010 0.000 2.175 323 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 323 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 323 G C 0.009 174.885 174.900 -0.040 0.000 0.982 323 G CA 0.072 45.158 45.100 -0.024 0.000 0.641 323 G HN 0.914 nan 8.290 nan 0.000 0.527 324 A N -0.179 122.625 122.820 -0.028 0.000 2.304 324 A HA 0.869 5.189 4.320 -0.000 0.000 0.301 324 A C 0.480 178.027 177.584 -0.061 0.000 1.132 324 A CA 0.963 52.973 52.037 -0.045 0.000 0.819 324 A CB 1.065 20.058 19.000 -0.012 0.000 1.094 324 A HN 0.647 nan 8.150 nan 0.000 0.492 328 Y N 3.419 123.835 120.300 0.192 0.000 2.446 328 Y HA 0.624 5.174 4.550 -0.000 0.000 0.345 328 Y C -2.529 173.439 175.900 0.113 0.000 0.984 328 Y CA -2.928 55.252 58.100 0.134 0.000 1.058 328 Y CB 2.025 40.569 38.460 0.140 0.000 1.220 328 Y HN 0.203 nan 8.280 nan 0.000 0.455 329 P HA 0.094 nan 4.420 nan 0.000 0.276 329 P C -0.624 176.783 177.300 0.178 0.000 1.235 329 P CA -0.057 63.145 63.100 0.171 0.000 0.772 329 P CB 1.316 33.108 31.700 0.153 0.000 0.871 330 V N 3.756 123.754 119.914 0.139 0.000 2.455 330 V HA 0.087 4.207 4.120 -0.000 0.000 0.273 330 V C 1.600 177.744 176.094 0.084 0.000 1.045 330 V CA 0.642 63.004 62.300 0.103 0.000 0.976 330 V CB 0.508 32.381 31.823 0.083 0.000 0.993 330 V HN 0.750 nan 8.190 nan 0.000 0.475 331 S N 3.008 118.749 115.700 0.069 0.000 2.578 331 S HA 0.305 4.775 4.470 -0.000 0.000 0.228 331 S C 0.002 174.615 174.600 0.022 0.000 1.022 331 S CA -0.275 57.960 58.200 0.059 0.000 0.967 331 S CB 0.595 63.853 63.200 0.098 0.000 0.914 331 S HN 0.382 nan 8.310 nan 0.000 0.515 332 V N 1.925 121.842 119.914 0.005 0.000 2.709 332 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 332 V C 0.329 176.417 176.094 -0.011 0.000 1.062 332 V CA -1.107 61.186 62.300 -0.011 0.000 0.901 332 V CB 1.352 33.155 31.823 -0.032 0.000 1.003 332 V HN 0.476 nan 8.190 nan 0.000 0.425 333 A N 2.807 125.620 122.820 -0.013 0.000 2.584 333 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 333 A C 1.576 179.143 177.584 -0.027 0.000 1.043 333 A CA 1.112 53.139 52.037 -0.017 0.000 0.756 333 A CB -0.680 18.310 19.000 -0.018 0.000 0.963 333 A HN 2.407 nan 8.150 nan 0.000 0.511 334 G N 1.144 109.925 108.800 -0.032 0.000 2.217 334 G HA2 0.084 4.043 3.960 -0.000 0.000 0.246 334 G HA3 0.084 4.043 3.960 -0.000 0.000 0.246 334 G C 1.603 176.472 174.900 -0.052 0.000 0.990 334 G CA 0.995 46.065 45.100 -0.051 0.000 0.627 334 G HN 2.835 nan 8.290 nan 0.000 0.522 335 G N 0.341 109.125 108.800 -0.027 0.000 4.655 335 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 335 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 335 G C 0.713 175.603 174.900 -0.015 0.000 1.403 335 G CA 0.836 45.933 45.100 -0.006 0.000 0.931 335 G HN 2.014 nan 8.290 nan 0.000 0.654 336 L N -0.965 120.239 121.223 -0.033 0.000 3.222 336 L HA -0.104 4.236 4.340 -0.000 0.000 0.700 336 L C 0.148 177.018 176.870 0.001 0.000 1.229 336 L CA 0.332 55.149 54.840 -0.038 0.000 1.229 336 L CB -1.496 40.533 42.059 -0.049 0.000 1.842 336 L HN 0.739 nan 8.230 nan 0.000 0.905 337 F N 2.057 121.904 119.950 -0.172 0.000 2.404 337 F HA 0.659 5.186 4.527 -0.000 0.000 0.345 337 F C 0.710 176.412 175.800 -0.163 0.000 1.110 337 F CA 0.231 58.133 58.000 -0.164 0.000 1.130 337 F CB 1.319 40.206 39.000 -0.188 0.000 1.129 337 F HN 0.190 nan 8.300 nan 0.000 0.500 338 S N 4.165 119.380 115.700 -0.809 0.000 2.632 338 S HA 0.794 5.264 4.470 -0.000 0.000 0.289 338 S C -1.449 172.511 174.600 -1.067 0.000 1.115 338 S CA -0.787 56.952 58.200 -0.768 0.000 0.889 338 S CB 2.044 64.918 63.200 -0.545 0.000 1.116 338 S HN 0.689 nan 8.310 nan 0.000 0.486 339 V N 0.631 120.114 119.914 -0.720 0.000 2.932 339 V HA 0.926 5.046 4.120 -0.000 0.000 0.307 339 V C -0.200 175.706 176.094 -0.314 0.000 1.147 339 V CA 0.503 62.463 62.300 -0.568 0.000 0.951 339 V CB 1.450 32.872 31.823 -0.667 0.000 1.031 339 V HN 1.186 nan 8.190 nan 0.000 0.426 340 G N 3.457 112.164 108.800 -0.155 0.000 2.500 340 G HA2 0.446 4.406 3.960 -0.000 0.000 0.299 340 G HA3 0.446 4.406 3.960 -0.000 0.000 0.299 340 G C -0.452 174.492 174.900 0.075 0.000 1.242 340 G CA 0.393 45.474 45.100 -0.030 0.000 0.859 340 G HN 1.371 nan 8.290 nan 0.000 0.481 341 D N 0.660 121.124 120.400 0.107 0.000 2.740 341 D HA -0.105 4.535 4.640 -0.000 0.000 0.231 341 D C -1.799 174.546 176.300 0.075 0.000 1.194 341 D CA 0.787 54.908 54.000 0.202 0.000 0.673 341 D CB -0.444 40.390 40.800 0.056 0.000 0.995 341 D HN 0.307 nan 8.370 nan 0.000 0.411 342 P HA 0.113 nan 4.420 nan 0.000 0.271 342 P C -0.563 176.758 177.300 0.034 0.000 1.216 342 P CA 0.397 63.497 63.100 -0.000 0.000 0.776 342 P CB 0.503 32.256 31.700 0.089 0.000 0.881 343 H N 0.397 119.259 119.070 -0.347 0.000 2.600 343 H HA 0.425 4.981 4.556 -0.000 0.000 0.357 343 H C 0.657 175.735 175.328 -0.415 0.000 1.106 343 H CA -1.006 54.792 56.048 -0.417 0.000 1.193 343 H CB 2.239 31.537 29.762 -0.773 0.000 1.594 343 H HN 0.401 nan 8.280 nan 0.000 0.526 344 A N 2.373 125.123 122.820 -0.117 0.000 1.935 344 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 344 A C 0.395 177.947 177.584 -0.055 0.000 1.178 344 A CA 0.686 52.661 52.037 -0.103 0.000 0.640 344 A CB 0.368 19.311 19.000 -0.095 0.000 0.825 344 A HN 0.455 nan 8.150 nan 0.000 0.447 345 S N -1.724 113.945 115.700 -0.051 0.000 2.550 345 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 345 S C -0.994 173.646 174.600 0.066 0.000 1.145 345 S CA -0.646 57.552 58.200 -0.004 0.000 0.852 345 S CB 1.859 64.966 63.200 -0.155 0.000 1.119 345 S HN 0.501 nan 8.310 nan 0.000 0.465 346 Q N 0.253 120.118 119.800 0.108 0.000 2.545 346 Q HA 0.506 4.845 4.340 -0.000 0.000 0.273 346 Q C -1.071 174.910 176.000 -0.031 0.000 0.975 346 Q CA -0.631 55.219 55.803 0.079 0.000 0.876 346 Q CB 1.552 30.482 28.738 0.320 0.000 1.472 346 Q HN 0.900 nan 8.270 nan 0.000 0.389 347 G N 1.385 110.167 108.800 -0.030 0.000 2.451 347 G HA2 0.302 4.262 3.960 -0.000 0.000 0.303 347 G HA3 0.302 4.262 3.960 -0.000 0.000 0.303 347 G C -0.666 174.320 174.900 0.142 0.000 1.166 347 G CA -0.336 44.749 45.100 -0.024 0.000 0.884 347 G HN 0.585 nan 8.290 nan 0.000 0.514 348 D N 0.117 120.649 120.400 0.220 0.000 2.349 348 D HA 0.281 4.921 4.640 -0.000 0.000 0.266 348 D C 1.234 177.599 176.300 0.109 0.000 1.293 348 D CA 1.438 55.592 54.000 0.257 0.000 0.926 348 D CB 0.993 41.994 40.800 0.335 0.000 1.090 348 D HN 0.613 nan 8.370 nan 0.000 0.502 349 S N 1.775 117.517 115.700 0.070 0.000 1.276 349 S HA -0.168 4.301 4.470 -0.000 0.000 0.252 349 S C 0.497 175.073 174.600 -0.040 0.000 0.687 349 S CA 0.444 58.613 58.200 -0.052 0.000 0.993 349 S CB -1.247 61.877 63.200 -0.127 0.000 1.001 349 S HN 0.566 nan 8.310 nan 0.000 0.488 353 G N 1.097 109.924 108.800 0.046 0.000 2.380 353 G HA2 0.251 4.211 3.960 -0.000 0.000 0.197 353 G HA3 0.251 4.211 3.960 -0.000 0.000 0.197 353 G C 0.085 175.219 174.900 0.389 0.000 1.001 353 G CA 0.695 45.897 45.100 0.169 0.000 0.668 353 G HN 2.052 nan 8.290 nan 0.000 0.483 354 T N -1.909 112.729 114.554 0.140 0.000 2.816 354 T HA 0.927 5.276 4.350 -0.000 0.000 0.299 354 T C 0.233 174.880 174.700 -0.089 0.000 1.230 354 T CA 0.496 62.653 62.100 0.094 0.000 1.007 354 T CB 1.786 70.659 68.868 0.007 0.000 1.289 354 T HN 1.693 nan 8.240 nan 0.000 0.508 355 A N 0.743 123.404 122.820 -0.266 0.000 2.829 355 A HA 0.808 5.127 4.320 -0.000 0.000 0.248 355 A C 0.283 177.668 177.584 -0.331 0.000 1.654 355 A CA -1.115 50.686 52.037 -0.393 0.000 0.860 355 A CB -0.057 18.390 19.000 -0.921 0.000 1.696 355 A HN 0.890 nan 8.150 nan 0.000 0.576 356 I N 1.800 122.175 120.570 -0.324 0.000 2.311 356 I HA 0.085 4.254 4.170 -0.000 0.000 0.297 356 I C -0.258 175.749 176.117 -0.183 0.000 1.131 356 I CA 0.020 61.165 61.300 -0.258 0.000 1.289 356 I CB -0.070 37.750 38.000 -0.301 0.000 1.446 356 I HN 0.425 nan 8.210 nan 0.000 0.524 357 E N 5.514 125.627 120.200 -0.144 0.000 2.217 357 E HA 0.183 4.533 4.350 -0.000 0.000 0.279 357 E C -0.759 175.862 176.600 0.037 0.000 1.068 357 E CA -0.024 56.366 56.400 -0.017 0.000 0.882 357 E CB 1.784 31.439 29.700 -0.075 0.000 1.039 357 E HN 0.528 nan 8.360 nan 0.000 0.418 358 C N 2.877 122.218 119.300 0.069 0.000 2.931 358 C HA 0.245 4.704 4.460 -0.000 0.000 0.370 358 C C -0.060 174.965 174.990 0.059 0.000 1.071 358 C CA -0.487 58.560 59.018 0.049 0.000 1.266 358 C CB 1.160 28.900 27.740 -0.000 0.000 1.691 358 C HN 0.698 nan 8.230 nan 0.000 0.511 359 S N 4.514 120.260 115.700 0.076 0.000 2.549 359 S HA 0.602 5.072 4.470 -0.000 0.000 0.283 359 S C -0.463 174.180 174.600 0.070 0.000 1.320 359 S CA 0.018 58.274 58.200 0.093 0.000 1.058 359 S CB 0.230 63.493 63.200 0.105 0.000 0.882 359 S HN 0.616 nan 8.310 nan 0.000 0.498 360 L N 1.998 123.285 121.223 0.108 0.000 2.424 360 L HA 0.529 4.869 4.340 -0.000 0.000 0.258 360 L C -0.404 176.605 176.870 0.231 0.000 0.995 360 L CA -0.760 54.142 54.840 0.103 0.000 0.821 360 L CB 2.573 44.611 42.059 -0.035 0.000 1.383 360 L HN 0.455 nan 8.230 nan 0.000 0.410 361 T N 0.538 115.215 114.554 0.204 0.000 2.807 361 T HA 0.645 4.995 4.350 -0.000 0.000 0.279 361 T C -0.014 174.836 174.700 0.251 0.000 0.993 361 T CA -0.571 61.663 62.100 0.223 0.000 0.970 361 T CB 1.790 70.746 68.868 0.147 0.000 0.950 361 T HN 0.743 nan 8.240 nan 0.000 0.441 362 G N 1.252 110.215 108.800 0.272 0.000 2.453 362 G HA2 0.620 4.580 3.960 -0.000 0.000 0.323 362 G HA3 0.620 4.580 3.960 -0.000 0.000 0.323 362 G C -0.863 173.872 174.900 -0.274 0.000 1.198 362 G CA -0.566 44.524 45.100 -0.016 0.000 0.959 362 G HN 0.610 nan 8.290 nan 0.000 0.482 363 T N 0.940 115.205 114.554 -0.482 0.000 2.807 363 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 363 T C -1.162 173.186 174.700 -0.585 0.000 0.993 363 T CA -0.001 61.925 62.100 -0.290 0.000 0.970 363 T CB 0.761 69.629 68.868 0.001 0.000 0.950 363 T HN 0.289 nan 8.240 nan 0.000 0.441 364 F N 1.332 121.205 119.950 -0.129 0.000 2.563 364 F HA 0.574 5.101 4.527 -0.000 0.000 0.316 364 F C 0.258 175.694 175.800 -0.608 0.000 1.076 364 F CA -1.086 56.658 58.000 -0.427 0.000 0.921 364 F CB 2.100 40.664 39.000 -0.726 0.000 1.209 364 F HN 0.318 nan 8.300 nan 0.000 0.462 365 Q N 1.813 121.243 119.800 -0.617 0.000 2.337 365 Q HA 0.563 4.903 4.340 -0.000 0.000 0.266 365 Q C -1.930 173.561 176.000 -0.848 0.000 1.023 365 Q CA -0.689 54.582 55.803 -0.887 0.000 0.829 365 Q CB 1.600 29.755 28.738 -0.972 0.000 1.306 365 Q HN 0.592 nan 8.270 nan 0.000 0.449 366 F N 3.887 123.612 119.950 -0.374 0.000 2.427 366 F HA 0.529 5.056 4.527 -0.000 0.000 0.346 366 F C -0.158 175.497 175.800 -0.241 0.000 1.120 366 F CA -0.558 57.266 58.000 -0.294 0.000 1.033 366 F CB 1.123 39.947 39.000 -0.294 0.000 1.126 366 F HN 0.342 nan 8.300 nan 0.000 0.462 367 I N 4.612 125.155 120.570 -0.045 0.000 2.447 367 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 367 I C -1.215 174.816 176.117 -0.144 0.000 1.023 367 I CA -0.921 60.309 61.300 -0.117 0.000 1.083 367 I CB 2.005 39.922 38.000 -0.137 0.000 1.245 367 I HN 0.350 nan 8.210 nan 0.000 0.434 368 L N 6.939 128.051 121.223 -0.184 0.000 2.276 368 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 368 L C -0.552 176.131 176.870 -0.311 0.000 1.061 368 L CA 0.165 54.923 54.840 -0.136 0.000 0.807 368 L CB 0.205 42.223 42.059 -0.067 0.000 1.177 368 L HN 0.437 nan 8.230 nan 0.000 0.429 369 H N 5.105 124.212 119.070 0.062 0.000 2.541 369 H HA 0.331 4.887 4.556 -0.000 0.000 0.316 369 H C -0.453 174.896 175.328 0.035 0.000 1.043 369 H CA -0.984 55.094 56.048 0.051 0.000 1.232 369 H CB 1.053 30.856 29.762 0.068 0.000 1.406 369 H HN 0.391 nan 8.280 nan 0.000 0.469 370 K N 2.261 122.718 120.400 0.094 0.000 2.326 370 K HA -0.005 4.315 4.320 -0.000 0.000 0.275 370 K C 1.334 177.972 176.600 0.063 0.000 1.018 370 K CA -0.238 56.085 56.287 0.061 0.000 0.962 370 K CB 1.601 34.121 32.500 0.032 0.000 0.953 370 K HN 0.620 nan 8.250 nan 0.000 0.475 371 K N 2.079 122.507 120.400 0.047 0.000 2.089 371 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 371 K C 1.646 178.260 176.600 0.022 0.000 1.048 371 K CA 1.946 58.254 56.287 0.034 0.000 0.926 371 K CB -0.061 32.455 32.500 0.026 0.000 0.714 371 K HN 0.641 nan 8.250 nan 0.000 0.448 372 A N 0.972 123.804 122.820 0.020 0.000 2.019 372 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 372 A C 1.283 178.873 177.584 0.010 0.000 1.164 372 A CA 1.927 53.971 52.037 0.011 0.000 0.644 372 A CB -0.194 18.812 19.000 0.010 0.000 0.805 372 A HN 0.394 nan 8.150 nan 0.000 0.449 373 D N -0.645 119.768 120.400 0.022 0.000 2.349 373 D HA 0.149 4.789 4.640 -0.000 0.000 0.214 373 D C 1.667 177.975 176.300 0.012 0.000 1.063 373 D CA 0.100 54.115 54.000 0.025 0.000 0.847 373 D CB 0.113 40.944 40.800 0.052 0.000 0.933 373 D HN 0.460 nan 8.370 nan 0.000 0.513 374 L N 0.580 121.803 121.223 -0.000 0.000 2.109 374 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 374 L C -1.354 175.475 176.870 -0.068 0.000 1.086 374 L CA 0.489 55.306 54.840 -0.039 0.000 0.760 374 L CB -1.703 40.336 42.059 -0.035 0.000 0.910 374 L HN -0.146 nan 8.230 nan 0.000 0.437 375 P HA 0.019 nan 4.420 nan 0.000 0.266 375 P C 0.758 178.006 177.300 -0.087 0.000 1.195 375 P CA 1.385 64.441 63.100 -0.073 0.000 0.768 375 P CB 0.522 32.190 31.700 -0.053 0.000 0.838 376 G N 0.846 109.576 108.800 -0.117 0.000 2.159 376 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.256 376 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.256 376 G C 0.274 175.087 174.900 -0.146 0.000 0.977 376 G CA 0.466 45.492 45.100 -0.123 0.000 0.652 376 G HN 0.870 nan 8.290 nan 0.000 0.531 377 T N -3.871 110.577 114.554 -0.176 0.000 2.907 377 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 377 T C -1.702 172.810 174.700 -0.313 0.000 1.066 377 T CA -0.993 60.984 62.100 -0.205 0.000 1.012 377 T CB 2.698 71.464 68.868 -0.170 0.000 1.184 377 T HN -0.146 nan 8.240 nan 0.000 0.522 378 P HA 0.123 nan 4.420 nan 0.000 0.225 378 P C 1.033 178.075 177.300 -0.430 0.000 1.148 378 P CA 0.709 63.479 63.100 -0.550 0.000 0.779 378 P CB -0.134 31.174 31.700 -0.654 0.000 0.780 379 L N -1.856 119.146 121.223 -0.369 0.000 2.611 379 L HA 0.248 4.588 4.340 -0.000 0.000 0.229 379 L C 0.953 177.714 176.870 -0.182 0.000 1.137 379 L CA -0.632 54.021 54.840 -0.312 0.000 0.901 379 L CB -0.677 41.167 42.059 -0.358 0.000 1.098 379 L HN -0.144 nan 8.230 nan 0.000 0.456 380 A N 0.868 123.588 122.820 -0.166 0.000 2.566 380 A HA -0.055 4.265 4.320 -0.000 0.000 0.245 380 A C 0.901 178.499 177.584 0.022 0.000 1.056 380 A CA 0.397 52.379 52.037 -0.092 0.000 0.757 380 A CB -0.268 18.647 19.000 -0.142 0.000 0.979 380 A HN 0.556 nan 8.150 nan 0.000 0.508 381 D N -0.175 120.243 120.400 0.030 0.000 2.737 381 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 381 D C -0.247 176.061 176.300 0.013 0.000 1.155 381 D CA 1.067 55.115 54.000 0.080 0.000 0.667 381 D CB -1.258 39.663 40.800 0.202 0.000 1.060 381 D HN 0.664 nan 8.370 nan 0.000 0.427 382 L N 0.613 121.795 121.223 -0.068 0.000 2.462 382 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 382 L C 0.935 177.696 176.870 -0.183 0.000 1.166 382 L CA 0.884 55.591 54.840 -0.223 0.000 0.880 382 L CB 0.942 42.840 42.059 -0.268 0.000 1.142 382 L HN 0.091 nan 8.230 nan 0.000 0.473 383 Q N 5.460 125.133 119.800 -0.212 0.000 2.139 383 Q HA 0.209 4.548 4.340 -0.000 0.000 0.219 383 Q C -1.332 174.773 176.000 0.175 0.000 0.805 383 Q CA 0.099 55.916 55.803 0.022 0.000 1.024 383 Q CB 0.587 29.366 28.738 0.067 0.000 1.163 383 Q HN 0.777 nan 8.270 nan 0.000 0.485 384 Y N -3.018 117.345 120.300 0.104 0.000 2.670 384 Y HA 0.716 5.266 4.550 -0.000 0.000 0.334 384 Y C -3.059 172.940 175.900 0.165 0.000 1.185 384 Y CA -3.162 55.041 58.100 0.171 0.000 1.053 384 Y CB 0.359 38.890 38.460 0.118 0.000 1.298 384 Y HN -0.258 nan 8.280 nan 0.000 0.459 385 P HA 0.238 nan 4.420 nan 0.000 0.276 385 P C -1.156 176.349 177.300 0.342 0.000 1.253 385 P CA 0.177 63.416 63.100 0.232 0.000 0.766 385 P CB 0.924 32.796 31.700 0.286 0.000 0.845 386 L N 5.483 126.769 121.223 0.105 0.000 2.322 386 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 386 L C -1.268 175.748 176.870 0.243 0.000 1.014 386 L CA -0.887 54.060 54.840 0.180 0.000 0.815 386 L CB 1.379 43.452 42.059 0.024 0.000 1.247 386 L HN 0.134 nan 8.230 nan 0.000 0.421 387 L N 4.625 125.981 121.223 0.221 0.000 2.307 387 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 387 L C -0.624 176.321 176.870 0.125 0.000 1.023 387 L CA 0.134 55.063 54.840 0.148 0.000 0.810 387 L CB 1.376 43.495 42.059 0.101 0.000 1.231 387 L HN 0.804 nan 8.230 nan 0.000 0.423 388 E N 2.861 123.089 120.200 0.048 0.000 2.187 388 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 388 E C -0.997 175.453 176.600 -0.251 0.000 0.896 388 E CA -0.454 55.794 56.400 -0.254 0.000 0.766 388 E CB 1.334 30.868 29.700 -0.278 0.000 1.142 388 E HN 0.817 nan 8.360 nan 0.000 0.408 389 T N 0.071 114.432 114.554 -0.321 0.000 2.804 389 T HA 0.147 4.497 4.350 -0.000 0.000 0.272 389 T C 1.274 175.825 174.700 -0.249 0.000 0.986 389 T CA -0.306 61.660 62.100 -0.224 0.000 0.999 389 T CB 1.112 69.877 68.868 -0.171 0.000 1.307 389 T HN 0.582 nan 8.240 nan 0.000 0.586 390 Q N 0.299 120.004 119.800 -0.158 0.000 2.096 390 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 390 Q C 0.588 176.500 176.000 -0.146 0.000 0.982 390 Q CA 1.967 57.692 55.803 -0.130 0.000 0.850 390 Q CB -0.329 28.365 28.738 -0.074 0.000 0.901 390 Q HN 0.648 nan 8.270 nan 0.000 0.422 391 D N -0.229 120.087 120.400 -0.140 0.000 2.469 391 D HA 0.231 4.871 4.640 -0.000 0.000 0.213 391 D C -0.417 175.811 176.300 -0.120 0.000 1.135 391 D CA 0.104 54.042 54.000 -0.103 0.000 0.834 391 D CB 0.723 41.491 40.800 -0.052 0.000 1.009 391 D HN 0.344 nan 8.370 nan 0.000 0.507 392 E N -0.526 119.545 120.200 -0.216 0.000 2.393 392 E HA 0.417 4.767 4.350 -0.000 0.000 0.273 392 E C -1.134 175.238 176.600 -0.379 0.000 0.918 392 E CA -0.823 55.464 56.400 -0.188 0.000 0.773 392 E CB 2.014 31.636 29.700 -0.130 0.000 1.275 392 E HN -0.105 nan 8.360 nan 0.000 0.451 393 W N 0.958 122.206 121.300 -0.087 0.000 2.573 393 W HA 0.538 5.198 4.660 -0.000 0.000 0.326 393 W C -0.853 175.507 176.519 -0.266 0.000 1.049 393 W CA -0.608 56.620 57.345 -0.195 0.000 1.220 393 W CB 1.544 30.802 29.460 -0.337 0.000 1.373 393 W HN 0.114 nan 8.180 nan 0.000 0.507 394 V N 5.033 124.913 119.914 -0.057 0.000 2.443 394 V HA 0.368 4.488 4.120 -0.000 0.000 0.293 394 V C -0.622 175.265 176.094 -0.344 0.000 1.021 394 V CA -0.919 61.240 62.300 -0.235 0.000 0.848 394 V CB 0.976 32.621 31.823 -0.296 0.000 0.998 394 V HN 0.253 nan 8.190 nan 0.000 0.424 395 L N 4.420 125.407 121.223 -0.393 0.000 2.322 395 L HA 0.566 4.906 4.340 -0.000 0.000 0.279 395 L C -0.246 176.303 176.870 -0.534 0.000 1.036 395 L CA -0.324 54.304 54.840 -0.352 0.000 0.807 395 L CB 0.994 42.856 42.059 -0.329 0.000 1.226 395 L HN 0.594 nan 8.230 nan 0.000 0.433 396 H N 0.887 119.853 119.070 -0.172 0.000 2.541 396 H HA 0.615 5.170 4.556 -0.000 0.000 0.316 396 H C 0.354 175.227 175.328 -0.758 0.000 1.043 396 H CA -0.370 55.456 56.048 -0.371 0.000 1.232 396 H CB 1.210 30.824 29.762 -0.247 0.000 1.406 396 H HN 0.757 nan 8.280 nan 0.000 0.469 397 G N 2.373 110.822 108.800 -0.585 0.000 2.389 397 G HA2 0.496 4.456 3.960 -0.000 0.000 0.317 397 G HA3 0.496 4.456 3.960 -0.000 0.000 0.317 397 G C -1.185 173.288 174.900 -0.711 0.000 1.137 397 G CA -0.337 44.421 45.100 -0.571 0.000 0.870 397 G HN 0.358 nan 8.290 nan 0.000 0.496 398 F N -0.585 119.398 119.950 0.055 0.000 2.620 398 F HA 0.415 4.942 4.527 -0.000 0.000 0.320 398 F C 1.462 177.264 175.800 0.004 0.000 1.069 398 F CA -0.952 57.089 58.000 0.069 0.000 0.953 398 F CB 1.591 40.643 39.000 0.088 0.000 1.322 398 F HN 0.396 nan 8.300 nan 0.000 0.479 399 S N -0.647 115.169 115.700 0.194 0.000 2.380 399 S HA -0.191 4.278 4.470 -0.000 0.000 0.229 399 S C -0.406 173.942 174.600 -0.421 0.000 1.043 399 S CA 1.627 59.775 58.200 -0.086 0.000 1.038 399 S CB -0.433 62.735 63.200 -0.053 0.000 0.872 399 S HN 0.443 nan 8.310 nan 0.000 0.456 400 Y N -1.160 119.236 120.300 0.159 0.000 2.346 400 Y HA 0.598 5.148 4.550 -0.000 0.000 0.332 400 Y C 0.735 176.791 175.900 0.259 0.000 0.985 400 Y CA -0.683 57.516 58.100 0.165 0.000 1.112 400 Y CB 1.155 39.705 38.460 0.149 0.000 1.170 400 Y HN -0.004 nan 8.280 nan 0.000 0.447 401 A N 2.439 125.448 122.820 0.315 0.000 1.883 401 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 401 A C 0.957 178.760 177.584 0.366 0.000 1.186 401 A CA 1.915 54.160 52.037 0.346 0.000 0.624 401 A CB -0.186 18.932 19.000 0.195 0.000 0.822 401 A HN 0.611 nan 8.150 nan 0.000 0.444 402 N N -0.834 118.009 118.700 0.238 0.000 2.682 402 N HA 0.229 4.969 4.740 -0.000 0.000 0.252 402 N C 0.096 175.678 175.510 0.120 0.000 1.081 402 N CA -0.533 52.579 53.050 0.103 0.000 0.844 402 N CB 0.684 39.002 38.487 -0.282 0.000 1.167 402 N HN 0.392 nan 8.380 nan 0.000 0.523 403 Y N 2.593 122.976 120.300 0.138 0.000 2.373 403 Y HA 0.127 4.676 4.550 -0.000 0.000 0.293 403 Y C 1.226 177.123 175.900 -0.004 0.000 1.129 403 Y CA 0.674 58.807 58.100 0.055 0.000 1.226 403 Y CB -0.122 38.349 38.460 0.019 0.000 1.000 403 Y HN 0.334 nan 8.280 nan 0.000 0.549 404 L N 0.685 121.501 121.223 -0.678 0.000 2.027 404 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 404 L C 2.911 179.643 176.870 -0.230 0.000 1.074 404 L CA 1.302 55.826 54.840 -0.527 0.000 0.745 404 L CB -0.859 40.959 42.059 -0.401 0.000 0.898 404 L HN 0.423 nan 8.230 nan 0.000 0.433 405 A N -0.239 122.475 122.820 -0.177 0.000 1.897 405 A HA -0.160 4.159 4.320 -0.000 0.000 0.215 405 A C 2.142 179.680 177.584 -0.077 0.000 1.181 405 A CA 1.305 53.272 52.037 -0.117 0.000 0.620 405 A CB -0.337 18.585 19.000 -0.130 0.000 0.821 405 A HN 0.423 nan 8.150 nan 0.000 0.443 406 E N -0.347 119.821 120.200 -0.053 0.000 2.152 406 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 406 E C 1.385 177.940 176.600 -0.075 0.000 0.983 406 E CA 0.730 57.122 56.400 -0.012 0.000 0.818 406 E CB -0.094 29.667 29.700 0.102 0.000 0.758 406 E HN 0.574 nan 8.360 nan 0.000 0.467 407 L N -0.356 120.793 121.223 -0.124 0.000 2.640 407 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 407 L C 1.058 177.878 176.870 -0.084 0.000 1.123 407 L CA 0.008 54.760 54.840 -0.148 0.000 0.900 407 L CB -0.016 41.928 42.059 -0.193 0.000 1.146 407 L HN 0.165 nan 8.230 nan 0.000 0.484 408 G N 1.042 109.798 108.800 -0.073 0.000 2.642 408 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.231 408 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.231 408 G C -2.071 172.802 174.900 -0.044 0.000 1.338 408 G CA -0.254 44.815 45.100 -0.052 0.000 0.883 408 G HN 0.069 nan 8.290 nan 0.000 0.570 409 P HA 0.070 nan 4.420 nan 0.000 0.218 409 P C 1.068 178.367 177.300 -0.002 0.000 1.149 409 P CA 1.699 64.788 63.100 -0.018 0.000 0.817 409 P CB 0.014 31.707 31.700 -0.012 0.000 0.785 410 D N -1.175 119.227 120.400 0.003 0.000 2.324 410 D HA 0.105 4.744 4.640 -0.000 0.000 0.235 410 D C 1.734 178.062 176.300 0.046 0.000 1.095 410 D CA 0.162 54.178 54.000 0.025 0.000 0.871 410 D CB -0.454 40.358 40.800 0.021 0.000 0.906 410 D HN -0.068 nan 8.370 nan 0.000 0.522 411 A N 0.076 122.917 122.820 0.036 0.000 1.948 411 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 411 A C 1.984 179.702 177.584 0.225 0.000 1.177 411 A CA 1.370 53.459 52.037 0.086 0.000 0.636 411 A CB -0.444 18.554 19.000 -0.004 0.000 0.815 411 A HN 0.373 nan 8.150 nan 0.000 0.449 412 Q N -0.744 119.190 119.800 0.224 0.000 2.472 412 Q HA -0.029 4.311 4.340 -0.000 0.000 0.208 412 Q C 1.157 177.343 176.000 0.311 0.000 0.958 412 Q CA 0.696 56.686 55.803 0.311 0.000 0.932 412 Q CB -0.007 28.892 28.738 0.267 0.000 1.007 412 Q HN 0.661 nan 8.270 nan 0.000 0.508 413 N N -0.159 118.676 118.700 0.225 0.000 2.428 413 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 413 N C 1.917 177.562 175.510 0.224 0.000 1.028 413 N CA 1.351 54.546 53.050 0.241 0.000 0.877 413 N CB -0.135 38.436 38.487 0.140 0.000 1.064 413 N HN 0.152 nan 8.380 nan 0.000 0.434 414 S N 1.223 116.989 115.700 0.110 0.000 2.423 414 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 414 S C 2.014 176.599 174.600 -0.025 0.000 1.014 414 S CA 0.309 58.536 58.200 0.044 0.000 0.965 414 S CB -0.439 62.758 63.200 -0.004 0.000 0.785 414 S HN 0.145 nan 8.310 nan 0.000 0.495 415 I N 1.547 122.053 120.570 -0.108 0.000 2.248 415 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 415 I C 1.603 177.492 176.117 -0.380 0.000 1.107 415 I CA 1.052 62.154 61.300 -0.331 0.000 1.373 415 I CB -0.703 36.927 38.000 -0.618 0.000 1.055 415 I HN 0.267 nan 8.210 nan 0.000 0.418 416 F N 0.147 120.059 119.950 -0.063 0.000 2.502 416 F HA -0.078 4.448 4.527 -0.000 0.000 0.298 416 F C 2.601 178.377 175.800 -0.040 0.000 1.111 416 F CA 1.092 59.069 58.000 -0.038 0.000 1.445 416 F CB -0.839 38.167 39.000 0.010 0.000 1.081 416 F HN 0.262 nan 8.300 nan 0.000 0.558 417 S N -1.271 114.483 115.700 0.090 0.000 2.540 417 S HA 0.117 4.587 4.470 -0.000 0.000 0.218 417 S C 1.193 175.778 174.600 -0.024 0.000 0.977 417 S CA -0.193 58.033 58.200 0.044 0.000 0.918 417 S CB -0.150 63.085 63.200 0.059 0.000 0.806 417 S HN 0.323 nan 8.310 nan 0.000 0.496 418 K N 1.683 122.038 120.400 -0.074 0.000 2.438 418 K HA 0.304 4.624 4.320 -0.000 0.000 0.205 418 K C -0.456 176.082 176.600 -0.102 0.000 1.033 418 K CA -0.154 56.112 56.287 -0.035 0.000 1.089 418 K CB 0.899 33.401 32.500 0.004 0.000 0.857 418 K HN 0.226 nan 8.250 nan 0.000 0.522 419 S N 1.322 116.793 115.700 -0.382 0.000 2.560 419 S HA 0.108 4.578 4.470 -0.000 0.000 0.284 419 S C 0.092 174.263 174.600 -0.716 0.000 1.327 419 S CA -0.198 57.482 58.200 -0.866 0.000 1.055 419 S CB 1.108 63.156 63.200 -1.919 0.000 0.868 419 S HN 0.166 nan 8.310 nan 0.000 0.506 420 S N 1.898 117.356 115.700 -0.403 0.000 2.605 420 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 420 S C 0.376 175.117 174.600 0.234 0.000 1.166 420 S CA -0.783 57.408 58.200 -0.016 0.000 0.975 420 S CB 0.417 63.592 63.200 -0.042 0.000 1.111 420 S HN 0.616 nan 8.310 nan 0.000 0.465 421 L N 2.815 124.292 121.223 0.422 0.000 2.141 421 L HA -0.007 4.332 4.340 -0.000 0.000 0.209 421 L C 1.717 178.652 176.870 0.108 0.000 1.094 421 L CA 1.055 56.054 54.840 0.266 0.000 0.763 421 L CB -0.312 41.869 42.059 0.204 0.000 0.908 421 L HN 0.652 nan 8.230 nan 0.000 0.437 422 D N 0.370 120.820 120.400 0.082 0.000 2.104 422 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 422 D C 2.352 178.634 176.300 -0.030 0.000 0.994 422 D CA 1.270 55.276 54.000 0.010 0.000 0.830 422 D CB -0.233 40.572 40.800 0.007 0.000 0.959 422 D HN 0.278 nan 8.370 nan 0.000 0.452 423 L N 0.568 121.764 121.223 -0.045 0.000 2.141 423 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 423 L C 2.505 179.321 176.870 -0.090 0.000 1.094 423 L CA 0.934 55.705 54.840 -0.115 0.000 0.763 423 L CB -0.389 41.522 42.059 -0.246 0.000 0.908 423 L HN -0.014 nan 8.230 nan 0.000 0.437 424 A N -0.100 122.707 122.820 -0.021 0.000 1.930 424 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 424 A C 2.180 179.751 177.584 -0.020 0.000 1.175 424 A CA 1.363 53.406 52.037 0.010 0.000 0.627 424 A CB -0.505 18.556 19.000 0.101 0.000 0.815 424 A HN 0.317 nan 8.150 nan 0.000 0.443 425 L N -0.454 120.751 121.223 -0.031 0.000 2.109 425 L HA -0.068 4.271 4.340 -0.000 0.000 0.207 425 L C 2.122 178.951 176.870 -0.069 0.000 1.086 425 L CA 1.793 56.588 54.840 -0.074 0.000 0.760 425 L CB -0.405 41.580 42.059 -0.124 0.000 0.910 425 L HN 0.154 nan 8.230 nan 0.000 0.437 426 K N -0.240 120.124 120.400 -0.060 0.000 2.032 426 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 426 K C 1.900 178.541 176.600 0.067 0.000 1.048 426 K CA 1.828 58.104 56.287 -0.018 0.000 0.927 426 K CB -0.570 31.899 32.500 -0.052 0.000 0.712 426 K HN 0.428 nan 8.250 nan 0.000 0.441 427 D N 0.420 120.819 120.400 -0.002 0.000 2.117 427 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 427 D C 1.715 177.980 176.300 -0.060 0.000 0.987 427 D CA 1.432 55.416 54.000 -0.027 0.000 0.829 427 D CB 0.019 40.786 40.800 -0.054 0.000 0.961 427 D HN 0.163 nan 8.370 nan 0.000 0.460 428 A N -0.357 122.440 122.820 -0.039 0.000 1.933 428 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 428 A C 2.179 179.839 177.584 0.125 0.000 1.175 428 A CA 1.354 53.394 52.037 0.005 0.000 0.628 428 A CB -1.210 17.877 19.000 0.146 0.000 0.814 428 A HN 0.460 nan 8.150 nan 0.000 0.444 429 F N 0.856 120.796 119.950 -0.017 0.000 2.095 429 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 429 F C 2.312 178.118 175.800 0.010 0.000 1.104 429 F CA 2.050 60.040 58.000 -0.016 0.000 1.232 429 F CB -0.290 38.638 39.000 -0.121 0.000 0.987 429 F HN 0.120 nan 8.300 nan 0.000 0.475 430 R N 0.659 121.068 120.500 -0.151 0.000 2.081 430 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 430 R C 1.109 177.280 176.300 -0.214 0.000 1.131 430 R CA 1.127 57.084 56.100 -0.239 0.000 0.960 430 R CB -0.375 29.916 30.300 -0.014 0.000 0.856 430 R HN 0.289 nan 8.270 nan 0.000 0.436 434 H N 0.472 119.479 119.070 -0.105 0.000 2.319 434 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 434 H C 1.582 176.904 175.328 -0.011 0.000 1.092 434 H CA 2.228 58.254 56.048 -0.037 0.000 1.302 434 H CB -0.262 29.513 29.762 0.021 0.000 1.373 434 H HN 0.230 nan 8.280 nan 0.000 0.497 435 F N 1.281 121.282 119.950 0.085 0.000 2.095 435 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 435 F C 1.243 176.931 175.800 -0.187 0.000 1.104 435 F CA 0.808 58.779 58.000 -0.048 0.000 1.232 435 F CB -0.399 38.552 39.000 -0.082 0.000 0.987 435 F HN -0.006 nan 8.300 nan 0.000 0.475 439 T N -2.801 111.430 114.554 -0.538 0.000 2.958 439 T HA 0.163 4.513 4.350 -0.000 0.000 0.256 439 T C 0.970 175.302 174.700 -0.612 0.000 0.983 439 T CA 0.138 61.853 62.100 -0.643 0.000 0.924 439 T CB 0.356 68.618 68.868 -1.010 0.000 1.136 439 T HN -0.125 nan 8.240 nan 0.000 0.506 440 Q N 1.293 120.763 119.800 -0.549 0.000 2.155 440 Q HA 0.359 4.699 4.340 -0.000 0.000 0.220 440 Q C -0.238 175.635 176.000 -0.213 0.000 0.819 440 Q CA -0.163 55.378 55.803 -0.436 0.000 1.032 440 Q CB 0.292 28.692 28.738 -0.564 0.000 1.151 440 Q HN 0.484 nan 8.270 nan 0.000 0.487 441 N N 0.271 118.853 118.700 -0.197 0.000 2.741 441 N HA -0.171 4.568 4.740 -0.000 0.000 0.250 441 N C -0.864 174.602 175.510 -0.073 0.000 1.115 441 N CA 0.618 53.596 53.050 -0.120 0.000 0.724 441 N CB -1.550 36.885 38.487 -0.088 0.000 1.090 441 N HN 0.302 nan 8.380 nan 0.000 0.558 442 L N -0.064 121.113 121.223 -0.077 0.000 2.334 442 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 442 L C 1.396 178.238 176.870 -0.047 0.000 1.020 442 L CA -0.786 54.033 54.840 -0.035 0.000 0.812 442 L CB 1.479 43.539 42.059 0.001 0.000 1.264 442 L HN 0.168 nan 8.230 nan 0.000 0.439 443 T N -3.111 111.429 114.554 -0.025 0.000 2.816 443 T HA 0.091 4.441 4.350 -0.000 0.000 0.282 443 T C 0.880 175.572 174.700 -0.013 0.000 0.993 443 T CA -0.494 61.593 62.100 -0.023 0.000 0.994 443 T CB 1.433 70.294 68.868 -0.011 0.000 1.025 443 T HN 0.757 nan 8.240 nan 0.000 0.529 444 E N 0.212 120.407 120.200 -0.009 0.000 2.058 444 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 444 E C 1.375 177.994 176.600 0.032 0.000 0.997 444 E CA 1.670 58.075 56.400 0.009 0.000 0.801 444 E CB -0.153 29.559 29.700 0.021 0.000 0.746 444 E HN 0.680 nan 8.360 nan 0.000 0.450 445 D N 0.288 120.705 120.400 0.028 0.000 2.144 445 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 445 D C 1.753 178.076 176.300 0.037 0.000 0.984 445 D CA 1.003 55.024 54.000 0.035 0.000 0.834 445 D CB -0.139 40.675 40.800 0.024 0.000 0.955 445 D HN 0.363 nan 8.370 nan 0.000 0.465 446 E N 0.673 120.891 120.200 0.029 0.000 2.047 446 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 446 E C 2.146 178.776 176.600 0.049 0.000 0.987 446 E CA 0.966 57.386 56.400 0.033 0.000 0.799 446 E CB -0.043 29.673 29.700 0.026 0.000 0.752 446 E HN 0.174 nan 8.360 nan 0.000 0.449 447 A N 0.996 123.843 122.820 0.046 0.000 1.902 447 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 447 A C 2.516 180.153 177.584 0.088 0.000 1.181 447 A CA 1.279 53.351 52.037 0.058 0.000 0.623 447 A CB -0.755 18.253 19.000 0.014 0.000 0.818 447 A HN 0.121 nan 8.150 nan 0.000 0.443 448 V N -0.494 119.479 119.914 0.099 0.000 2.295 448 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 448 V C 2.843 179.007 176.094 0.117 0.000 1.049 448 V CA 2.366 64.756 62.300 0.150 0.000 1.024 448 V CB -0.732 31.184 31.823 0.155 0.000 0.648 448 V HN 0.680 nan 8.190 nan 0.000 0.447 449 S N -0.795 114.954 115.700 0.080 0.000 2.348 449 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 449 S C 1.102 175.743 174.600 0.067 0.000 1.033 449 S CA 1.019 59.256 58.200 0.062 0.000 1.010 449 S CB -0.376 62.849 63.200 0.042 0.000 0.891 449 S HN 0.294 nan 8.310 nan 0.000 0.442 453 I N -1.273 119.340 120.570 0.071 0.000 4.288 453 I HA 0.630 4.800 4.170 -0.000 0.000 0.331 453 I C 1.033 177.168 176.117 0.029 0.000 1.322 453 I CA 0.423 61.747 61.300 0.041 0.000 1.149 453 I CB 0.938 38.952 38.000 0.024 0.000 1.112 453 I HN 0.221 nan 8.210 nan 0.000 0.403 454 G N 1.404 110.224 108.800 0.034 0.000 4.765 454 G HA2 0.479 4.439 3.960 -0.000 0.000 0.276 454 G HA3 0.479 4.439 3.960 -0.000 0.000 0.276 454 G C -0.469 174.433 174.900 0.003 0.000 0.986 454 G CA 0.111 45.212 45.100 0.002 0.000 0.755 454 G HN 0.078 nan 8.290 nan 0.000 0.391 455 V N 0.811 120.741 119.914 0.025 0.000 2.709 455 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 455 V C -1.473 174.575 176.094 -0.076 0.000 1.062 455 V CA -0.973 61.286 62.300 -0.068 0.000 0.901 455 V CB 2.347 34.108 31.823 -0.103 0.000 1.003 455 V HN 0.075 nan 8.190 nan 0.000 0.425 456 D N 3.033 123.327 120.400 -0.177 0.000 2.217 456 D HA 0.545 5.185 4.640 -0.000 0.000 0.243 456 D C -0.947 175.190 176.300 -0.272 0.000 1.054 456 D CA 0.004 53.949 54.000 -0.092 0.000 0.838 456 D CB 1.796 42.576 40.800 -0.033 0.000 1.162 456 D HN 0.247 nan 8.370 nan 0.000 0.472 457 F N 0.834 120.745 119.950 -0.065 0.000 2.427 457 F HA 0.572 5.099 4.527 -0.000 0.000 0.346 457 F C 1.145 176.817 175.800 -0.214 0.000 1.120 457 F CA -0.498 57.418 58.000 -0.141 0.000 1.033 457 F CB 2.002 40.939 39.000 -0.105 0.000 1.126 457 F HN 0.219 nan 8.300 nan 0.000 0.462 458 G N 2.753 111.344 108.800 -0.349 0.000 2.600 458 G HA2 0.705 4.665 3.960 -0.000 0.000 0.303 458 G HA3 0.705 4.665 3.960 -0.000 0.000 0.303 458 G C -1.277 173.294 174.900 -0.548 0.000 1.253 458 G CA -0.881 43.949 45.100 -0.450 0.000 0.974 458 G HN 0.524 nan 8.290 nan 0.000 0.483 459 I N 1.145 121.586 120.570 -0.214 0.000 2.325 459 I HA 0.175 4.344 4.170 -0.000 0.000 0.291 459 I C 1.377 177.550 176.117 0.095 0.000 1.019 459 I CA -0.367 60.878 61.300 -0.092 0.000 1.302 459 I CB 1.752 39.699 38.000 -0.088 0.000 1.401 459 I HN 0.520 nan 8.210 nan 0.000 0.485 460 T N 4.434 119.097 114.554 0.182 0.000 2.781 460 T HA -0.019 4.330 4.350 -0.000 0.000 0.252 460 T C 0.176 174.980 174.700 0.174 0.000 1.039 460 T CA 0.730 63.024 62.100 0.323 0.000 1.147 460 T CB -0.027 69.067 68.868 0.376 0.000 0.865 460 T HN 0.702 nan 8.240 nan 0.000 0.423 461 Q N 0.141 120.002 119.800 0.102 0.000 2.527 461 Q HA 0.529 4.869 4.340 -0.000 0.000 0.280 461 Q C -1.117 174.775 176.000 -0.180 0.000 0.977 461 Q CA -1.000 54.812 55.803 0.014 0.000 0.837 461 Q CB 1.558 30.375 28.738 0.130 0.000 1.454 461 Q HN 0.105 nan 8.270 nan 0.000 0.387 462 V N -0.719 118.931 119.914 -0.439 0.000 2.841 462 V HA 0.561 4.681 4.120 -0.000 0.000 0.363 462 V C 0.178 175.867 176.094 -0.675 0.000 1.330 462 V CA 0.318 61.884 62.300 -1.224 0.000 1.207 462 V CB 0.426 31.288 31.823 -1.602 0.000 1.318 462 V HN 1.112 nan 8.190 nan 0.000 0.603 463 V N -4.644 115.275 119.914 0.008 0.000 3.392 463 V HA 0.517 4.637 4.120 -0.000 0.000 0.294 463 V C 0.395 176.798 176.094 0.514 0.000 1.561 463 V CA 0.464 63.007 62.300 0.405 0.000 1.056 463 V CB 0.534 32.609 31.823 0.419 0.000 0.882 463 V HN 0.374 nan 8.190 nan 0.000 0.440 464 D N 1.203 121.894 120.400 0.485 0.000 2.501 464 D HA 0.466 5.106 4.640 -0.000 0.000 0.226 464 D C 1.709 178.140 176.300 0.218 0.000 1.198 464 D CA 0.920 55.131 54.000 0.352 0.000 0.830 464 D CB 0.995 41.938 40.800 0.238 0.000 1.014 464 D HN 0.633 nan 8.370 nan 0.000 0.496 465 G N 1.893 110.870 108.800 0.295 0.000 4.148 465 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.221 465 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.221 465 G C 0.588 175.268 174.900 -0.368 0.000 1.373 465 G CA -0.018 44.912 45.100 -0.284 0.000 0.940 465 G HN 0.379 nan 8.290 nan 0.000 0.610 466 N N 1.796 120.318 118.700 -0.297 0.000 2.482 466 N HA 0.369 5.109 4.740 -0.000 0.000 0.242 466 N C 0.025 175.658 175.510 0.205 0.000 1.100 466 N CA -0.526 52.436 53.050 -0.146 0.000 0.946 466 N CB -0.124 38.180 38.487 -0.306 0.000 1.227 466 N HN 0.344 nan 8.380 nan 0.000 0.508 467 W N 1.721 123.073 121.300 0.087 0.000 2.093 467 W HA 0.492 5.152 4.660 -0.000 0.000 0.352 467 W C 1.032 177.673 176.519 0.204 0.000 1.294 467 W CA -1.001 56.423 57.345 0.132 0.000 1.290 467 W CB 0.326 29.849 29.460 0.104 0.000 1.149 467 W HN 0.410 nan 8.180 nan 0.000 0.606 468 G N 0.253 109.296 108.800 0.405 0.000 2.617 468 G HA2 0.600 4.560 3.960 -0.000 0.000 0.306 468 G HA3 0.600 4.560 3.960 -0.000 0.000 0.306 468 G C -2.026 172.968 174.900 0.157 0.000 1.360 468 G CA -0.596 44.694 45.100 0.317 0.000 0.983 468 G HN 0.239 nan 8.290 nan 0.000 0.496 469 V N 3.735 123.683 119.914 0.056 0.000 2.656 469 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 469 V C -0.553 175.506 176.094 -0.059 0.000 1.051 469 V CA -0.947 61.334 62.300 -0.032 0.000 0.893 469 V CB 1.757 33.572 31.823 -0.013 0.000 0.999 469 V HN 0.940 nan 8.190 nan 0.000 0.426 470 H N 2.636 121.678 119.070 -0.048 0.000 2.529 470 H HA 0.878 5.434 4.556 -0.000 0.000 0.348 470 H C -0.648 174.545 175.328 -0.225 0.000 1.152 470 H CA -1.063 54.871 56.048 -0.191 0.000 1.202 470 H CB 2.245 31.865 29.762 -0.236 0.000 1.562 470 H HN 0.688 nan 8.280 nan 0.000 0.515 471 A N 2.874 125.526 122.820 -0.281 0.000 2.304 471 A HA 0.522 4.841 4.320 -0.000 0.000 0.314 471 A C -0.721 176.620 177.584 -0.405 0.000 1.187 471 A CA -0.710 50.963 52.037 -0.607 0.000 0.810 471 A CB 1.025 19.589 19.000 -0.726 0.000 1.183 471 A HN 0.461 nan 8.150 nan 0.000 0.487 472 V N 2.775 122.476 119.914 -0.355 0.000 2.459 472 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 472 V C -0.308 175.698 176.094 -0.146 0.000 1.029 472 V CA -0.565 61.621 62.300 -0.190 0.000 0.874 472 V CB 1.364 33.121 31.823 -0.110 0.000 0.985 472 V HN 0.777 nan 8.190 nan 0.000 0.438 473 V N 5.119 125.010 119.914 -0.038 0.000 2.760 473 V HA 0.580 4.699 4.120 -0.000 0.000 0.309 473 V C -0.547 175.637 176.094 0.150 0.000 1.077 473 V CA -0.785 61.561 62.300 0.076 0.000 0.910 473 V CB 2.242 34.180 31.823 0.193 0.000 1.008 473 V HN 0.822 nan 8.190 nan 0.000 0.424 474 K N 4.411 124.883 120.400 0.119 0.000 2.249 474 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 474 K C 0.818 177.560 176.600 0.237 0.000 1.033 474 K CA -0.286 56.064 56.287 0.105 0.000 0.946 474 K CB 1.431 33.950 32.500 0.031 0.000 1.005 474 K HN 0.629 nan 8.250 nan 0.000 0.469 475 K N 0.995 121.525 120.400 0.216 0.000 2.148 475 K HA -0.100 4.219 4.320 -0.000 0.000 0.204 475 K C 1.809 178.595 176.600 0.310 0.000 1.050 475 K CA 1.445 57.938 56.287 0.343 0.000 0.942 475 K CB -0.027 32.560 32.500 0.145 0.000 0.724 475 K HN 0.783 nan 8.250 nan 0.000 0.446 476 G N 2.068 110.952 108.800 0.140 0.000 2.509 476 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 476 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 476 G C 1.468 176.387 174.900 0.031 0.000 1.124 476 G CA 0.456 45.604 45.100 0.080 0.000 0.776 476 G HN 0.436 nan 8.290 nan 0.000 0.547 477 I N -3.043 117.491 120.570 -0.059 0.000 2.830 477 I HA 0.265 4.435 4.170 -0.000 0.000 0.263 477 I C 0.214 176.173 176.117 -0.263 0.000 1.230 477 I CA -0.041 61.120 61.300 -0.231 0.000 1.480 477 I CB -0.156 37.602 38.000 -0.404 0.000 1.095 477 I HN -0.137 nan 8.210 nan 0.000 0.455 478 F N 2.541 122.523 119.950 0.052 0.000 2.379 478 F HA 0.432 4.959 4.527 -0.000 0.000 0.332 478 F C -0.831 174.987 175.800 0.030 0.000 1.096 478 F CA -2.110 55.916 58.000 0.043 0.000 1.105 478 F CB -0.057 38.979 39.000 0.061 0.000 1.189 478 F HN -0.149 nan 8.300 nan 0.000 0.515 479 P HA 0.176 nan 4.420 nan 0.000 0.231 479 P C 0.258 177.620 177.300 0.104 0.000 1.168 479 P CA 0.762 63.934 63.100 0.120 0.000 0.779 479 P CB 0.175 31.925 31.700 0.083 0.000 0.844 480 G N 1.858 110.732 108.800 0.123 0.000 2.733 480 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 480 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 480 G C -0.401 174.499 174.900 -0.001 0.000 1.373 480 G CA -0.534 44.594 45.100 0.047 0.000 0.838 480 G HN 0.669 nan 8.290 nan 0.000 0.588 481 R N 0.751 121.223 120.500 -0.046 0.000 2.538 481 R HA 0.503 4.843 4.340 -0.000 0.000 0.282 481 R C -0.248 176.035 176.300 -0.027 0.000 1.009 481 R CA 0.637 56.704 56.100 -0.056 0.000 1.063 481 R CB 0.763 31.011 30.300 -0.085 0.000 0.945 481 R HN 0.751 nan 8.270 nan 0.000 0.414 482 D N 0.000 120.386 120.400 -0.024 0.000 6.856 482 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 482 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 482 D CB 0.000 40.800 40.800 0.001 0.000 0.688 482 D HN 0.000 nan 8.370 nan 0.000 0.683