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 2ger_1_A DATA FIRST_RESID -1 DATA SEQUENCE RAMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.272 176.300 -0.047 0.000 0.893 -1 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 -1 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 0 A N 1.833 124.621 122.820 -0.054 0.000 2.307 0 A HA 0.287 4.606 4.320 -0.000 0.000 0.218 0 A C 0.868 178.403 177.584 -0.082 0.000 1.228 0 A CA -0.227 51.775 52.037 -0.058 0.000 0.857 0 A CB -0.094 nan 19.000 nan 0.000 0.897 0 A HN 0.205 nan 8.150 nan 0.000 0.495 1 M N 0.978 120.526 119.600 -0.087 0.000 2.248 1 M HA 0.286 4.766 4.480 -0.000 0.000 0.337 1 M C -1.005 175.222 176.300 -0.122 0.000 1.121 1 M CA 0.819 56.054 55.300 -0.109 0.000 1.155 1 M CB 0.427 32.960 32.600 -0.112 0.000 1.514 1 M HN 0.149 nan 8.290 nan 0.000 0.452 2 S N 3.152 118.763 115.700 -0.147 0.000 2.572 2 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 2 S C -0.995 173.535 174.600 -0.118 0.000 1.150 2 S CA -0.888 57.217 58.200 -0.157 0.000 0.944 2 S CB 1.989 65.016 63.200 -0.289 0.000 1.071 2 S HN 0.603 nan 8.310 nan 0.000 0.479 3 V N 1.245 121.163 119.914 0.007 0.000 3.193 3 V HA 1.020 5.140 4.120 -0.000 0.000 0.320 3 V C 0.650 176.886 176.094 0.236 0.000 1.112 3 V CA -0.623 61.700 62.300 0.039 0.000 1.026 3 V CB 1.891 33.701 31.823 -0.022 0.000 1.128 3 V HN 1.028 nan 8.190 nan 0.000 0.452 4 G N -0.076 108.783 108.800 0.098 0.000 2.742 4 G HA2 0.684 4.644 3.960 -0.000 0.000 0.296 4 G HA3 0.684 4.644 3.960 -0.000 0.000 0.296 4 G C -1.992 172.952 174.900 0.073 0.000 1.436 4 G CA -0.424 44.796 45.100 0.199 0.000 0.928 4 G HN 0.304 nan 8.290 nan 0.000 0.520 5 F N 1.068 121.146 119.950 0.213 0.000 2.477 5 F HA 0.439 4.966 4.527 -0.000 0.000 0.335 5 F C 1.202 177.073 175.800 0.118 0.000 1.130 5 F CA -1.009 57.121 58.000 0.218 0.000 0.948 5 F CB 2.116 41.221 39.000 0.174 0.000 1.154 5 F HN 0.321 nan 8.300 nan 0.000 0.439 6 I N 1.865 122.582 120.570 0.245 0.000 3.176 6 I HA -0.011 4.159 4.170 -0.000 0.000 0.275 6 I C 1.638 177.840 176.117 0.142 0.000 1.298 6 I CA 0.631 62.020 61.300 0.148 0.000 1.445 6 I CB -0.474 37.581 38.000 0.091 0.000 1.075 6 I HN 0.776 nan 8.210 nan 0.000 0.482 7 G N -0.078 108.839 108.800 0.194 0.000 3.227 7 G HA2 0.726 4.685 3.960 -0.000 0.000 0.171 7 G HA3 0.726 4.685 3.960 -0.000 0.000 0.171 7 G C -0.052 174.906 174.900 0.095 0.000 1.463 7 G CA 0.558 45.737 45.100 0.132 0.000 1.016 7 G HN 0.382 nan 8.290 nan 0.000 0.594 8 A N -3.773 119.079 122.820 0.053 0.000 3.790 8 A HA 0.607 4.926 4.320 -0.000 0.000 0.080 8 A C 1.187 178.761 177.584 -0.016 0.000 1.311 8 A CA 1.028 53.055 52.037 -0.017 0.000 1.501 8 A CB -0.956 18.033 19.000 -0.018 0.000 1.478 8 A HN 2.642 nan 8.150 nan 0.000 0.670 9 G N -1.223 107.566 108.800 -0.020 0.000 2.575 9 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.267 9 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.267 9 G C 0.568 175.475 174.900 0.012 0.000 1.264 9 G CA 1.115 46.210 45.100 -0.008 0.000 0.935 9 G HN 1.340 nan 8.290 nan 0.000 0.568 10 Q N -0.580 119.239 119.800 0.031 0.000 1.732 10 Q HA 0.063 4.403 4.340 -0.000 0.000 0.350 10 Q C 2.979 178.997 176.000 0.030 0.000 0.976 10 Q CA 1.424 57.269 55.803 0.070 0.000 0.895 10 Q CB -1.084 27.688 28.738 0.056 0.000 0.934 10 Q HN 0.697 nan 8.270 nan 0.000 0.413 11 L N 0.208 121.426 121.223 -0.008 0.000 2.255 11 L HA -0.415 3.925 4.340 -0.000 0.000 0.236 11 L C 2.243 179.034 176.870 -0.132 0.000 1.129 11 L CA 2.210 57.019 54.840 -0.053 0.000 0.853 11 L CB -0.747 41.305 42.059 -0.012 0.000 0.942 11 L HN 0.445 nan 8.230 nan 0.000 0.451 12 A N -0.863 121.866 122.820 -0.153 0.000 1.842 12 A HA -0.336 3.984 4.320 -0.000 0.000 0.217 12 A C 2.018 179.312 177.584 -0.484 0.000 1.206 12 A CA 2.154 53.902 52.037 -0.481 0.000 0.630 12 A CB -1.198 17.579 19.000 -0.372 0.000 0.839 12 A HN 0.544 nan 8.150 nan 0.000 0.447 13 F N 1.162 120.897 119.950 -0.357 0.000 2.192 13 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 13 F C 2.401 178.061 175.800 -0.232 0.000 1.079 13 F CA 0.939 58.784 58.000 -0.257 0.000 1.303 13 F CB -0.678 38.228 39.000 -0.158 0.000 1.024 13 F HN 0.281 nan 8.300 nan 0.000 0.494 14 A N 0.806 123.437 122.820 -0.315 0.000 1.835 14 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 14 A C 2.364 179.672 177.584 -0.460 0.000 1.199 14 A CA 1.922 53.725 52.037 -0.389 0.000 0.615 14 A CB -1.244 17.621 19.000 -0.226 0.000 0.838 14 A HN 0.429 nan 8.150 nan 0.000 0.444 15 L N -0.684 120.263 121.223 -0.459 0.000 1.970 15 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 15 L C 3.152 179.679 176.870 -0.572 0.000 1.071 15 L CA 1.257 55.683 54.840 -0.691 0.000 0.751 15 L CB -0.861 40.950 42.059 -0.413 0.000 0.889 15 L HN 0.470 nan 8.230 nan 0.000 0.432 16 A N 0.396 122.997 122.820 -0.365 0.000 1.881 16 A HA -0.365 3.955 4.320 -0.000 0.000 0.219 16 A C 2.315 179.849 177.584 -0.083 0.000 1.215 16 A CA 2.712 54.675 52.037 -0.122 0.000 0.648 16 A CB -0.671 18.180 19.000 -0.247 0.000 0.832 16 A HN 0.295 nan 8.150 nan 0.000 0.455 17 K N -0.639 119.585 120.400 -0.293 0.000 2.057 17 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 17 K C 1.975 178.458 176.600 -0.195 0.000 1.049 17 K CA 1.772 57.879 56.287 -0.300 0.000 0.931 17 K CB -0.942 31.151 32.500 -0.678 0.000 0.714 17 K HN 0.376 nan 8.250 nan 0.000 0.440 18 G N -0.658 107.974 108.800 -0.279 0.000 2.408 18 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 18 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 18 G C 1.494 176.388 174.900 -0.010 0.000 1.150 18 G CA 0.660 45.642 45.100 -0.196 0.000 0.776 18 G HN 0.335 nan 8.290 nan 0.000 0.542 19 F N 1.730 121.685 119.950 0.008 0.000 2.102 19 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 19 F C 3.286 179.117 175.800 0.051 0.000 1.105 19 F CA 1.302 59.335 58.000 0.054 0.000 1.239 19 F CB -0.503 38.564 39.000 0.112 0.000 0.991 19 F HN 0.193 nan 8.300 nan 0.000 0.474 20 T N -0.600 114.106 114.554 0.253 0.000 2.569 20 T HA -0.273 4.077 4.350 -0.000 0.000 0.263 20 T C 2.087 176.856 174.700 0.115 0.000 1.074 20 T CA 1.086 63.284 62.100 0.162 0.000 1.176 20 T CB -1.134 67.804 68.868 0.117 0.000 0.863 20 T HN 0.241 nan 8.240 nan 0.000 0.410 21 A N 2.048 124.912 122.820 0.073 0.000 2.032 21 A HA 0.190 4.509 4.320 -0.000 0.000 0.221 21 A C 2.632 180.255 177.584 0.065 0.000 1.165 21 A CA 1.908 53.974 52.037 0.049 0.000 0.645 21 A CB -1.307 17.700 19.000 0.011 0.000 0.807 21 A HN 0.867 nan 8.150 nan 0.000 0.453 22 A N -1.664 121.216 122.820 0.101 0.000 2.209 22 A HA 0.362 4.682 4.320 -0.000 0.000 0.212 22 A C 1.961 179.602 177.584 0.094 0.000 1.158 22 A CA 1.278 53.381 52.037 0.110 0.000 0.742 22 A CB -1.080 18.026 19.000 0.177 0.000 0.790 22 A HN 1.927 nan 8.150 nan 0.000 0.472 23 G N -1.688 107.167 108.800 0.091 0.000 2.168 23 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.257 23 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.257 23 G C 0.836 175.777 174.900 0.070 0.000 0.997 23 G CA 0.673 45.818 45.100 0.074 0.000 0.708 23 G HN 0.577 nan 8.290 nan 0.000 0.520 24 V N -0.353 119.611 119.914 0.083 0.000 2.300 24 V HA 0.263 4.383 4.120 -0.000 0.000 0.233 24 V C 2.121 178.231 176.094 0.028 0.000 1.052 24 V CA 1.716 64.044 62.300 0.047 0.000 1.026 24 V CB -0.698 31.148 31.823 0.039 0.000 0.661 24 V HN 0.411 nan 8.190 nan 0.000 0.470 25 L N -0.383 120.859 121.223 0.031 0.000 2.635 25 L HA 0.685 5.025 4.340 -0.000 0.000 0.144 25 L C 0.097 177.020 176.870 0.088 0.000 1.632 25 L CA 0.667 55.523 54.840 0.027 0.000 2.943 25 L CB -0.018 42.049 42.059 0.013 0.000 3.002 25 L HN 0.387 nan 8.230 nan 0.000 0.812 26 A N -1.908 120.983 122.820 0.120 0.000 2.521 26 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 26 A C 0.505 178.235 177.584 0.244 0.000 1.044 26 A CA -0.007 52.154 52.037 0.207 0.000 0.911 26 A CB -0.069 19.116 19.000 0.308 0.000 1.376 26 A HN 1.209 nan 8.150 nan 0.000 0.392 27 A N 2.400 125.366 122.820 0.243 0.000 1.899 27 A HA -0.352 3.968 4.320 -0.000 0.000 0.230 27 A C 2.036 179.759 177.584 0.232 0.000 1.593 27 A CA 2.989 55.158 52.037 0.220 0.000 0.728 27 A CB -1.539 17.571 19.000 0.184 0.000 0.848 27 A HN 2.078 nan 8.150 nan 0.000 0.490 28 H N -0.131 119.001 119.070 0.103 0.000 2.387 28 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 28 H C 0.848 176.274 175.328 0.163 0.000 1.099 28 H CA 1.638 57.750 56.048 0.107 0.000 1.315 28 H CB -0.589 29.223 29.762 0.083 0.000 1.380 28 H HN 0.551 nan 8.280 nan 0.000 0.513 29 K N 1.149 121.219 120.400 -0.551 0.000 3.322 29 K HA 0.322 4.642 4.320 -0.000 0.000 0.291 29 K C -0.332 176.329 176.600 0.102 0.000 1.131 29 K CA 0.051 56.156 56.287 -0.303 0.000 1.185 29 K CB -0.059 32.211 32.500 -0.384 0.000 1.338 29 K HN 0.342 nan 8.250 nan 0.000 0.380 30 I N -0.016 120.692 120.570 0.230 0.000 2.913 30 I HA 0.411 4.581 4.170 -0.000 0.000 0.302 30 I C -1.004 175.132 176.117 0.031 0.000 1.246 30 I CA -1.083 60.395 61.300 0.297 0.000 1.010 30 I CB 2.327 40.497 38.000 0.283 0.000 1.259 30 I HN 0.057 nan 8.210 nan 0.000 0.434 31 M N 3.768 123.376 119.600 0.013 0.000 2.322 31 M HA 0.799 5.279 4.480 -0.000 0.000 0.285 31 M C -2.126 174.235 176.300 0.101 0.000 1.119 31 M CA -0.212 54.983 55.300 -0.175 0.000 0.953 31 M CB 2.273 34.397 32.600 -0.793 0.000 1.701 31 M HN 0.782 nan 8.290 nan 0.000 0.479 32 A N 2.193 125.064 122.820 0.086 0.000 2.498 32 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 32 A C -0.933 176.688 177.584 0.061 0.000 1.075 32 A CA -0.601 51.520 52.037 0.139 0.000 0.714 32 A CB 1.759 20.842 19.000 0.137 0.000 1.299 32 A HN 0.846 nan 8.150 nan 0.000 0.407 33 S N 0.715 116.457 115.700 0.070 0.000 2.480 33 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 33 S C 0.119 174.726 174.600 0.012 0.000 1.180 33 S CA 0.089 58.308 58.200 0.032 0.000 1.075 33 S CB 1.123 64.350 63.200 0.044 0.000 0.996 33 S HN 1.604 nan 8.310 nan 0.000 0.487 34 S N 1.551 117.240 115.700 -0.019 0.000 3.158 34 S HA 0.387 4.857 4.470 -0.000 0.000 0.215 34 S C -2.889 171.688 174.600 -0.037 0.000 1.359 34 S CA -1.319 56.864 58.200 -0.029 0.000 0.974 34 S CB -0.369 62.807 63.200 -0.041 0.000 1.336 34 S HN 0.525 nan 8.310 nan 0.000 0.488 35 P HA 0.341 nan 4.420 nan 0.000 0.273 35 P C 0.371 177.656 177.300 -0.025 0.000 1.319 35 P CA 0.581 63.667 63.100 -0.024 0.000 0.885 35 P CB 0.512 32.209 31.700 -0.006 0.000 1.015 36 D N 2.583 122.963 120.400 -0.033 0.000 3.869 36 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 36 D C -0.106 176.174 176.300 -0.034 0.000 0.836 36 D CA 0.622 54.605 54.000 -0.029 0.000 2.154 36 D CB -0.943 39.844 40.800 -0.021 0.000 1.178 36 D HN 0.426 nan 8.370 nan 0.000 0.512 37 M N 0.740 120.320 119.600 -0.034 0.000 4.020 37 M HA -0.049 4.431 4.480 -0.000 0.000 0.156 37 M C -1.984 174.291 176.300 -0.041 0.000 1.522 37 M CA -0.075 55.201 55.300 -0.040 0.000 1.089 37 M CB -0.008 32.567 32.600 -0.041 0.000 1.377 37 M HN 0.025 nan 8.290 nan 0.000 0.201 38 D N 5.574 125.946 120.400 -0.047 0.000 2.563 38 D HA 0.361 5.001 4.640 -0.000 0.000 0.222 38 D C 1.446 177.704 176.300 -0.070 0.000 1.145 38 D CA -0.286 53.684 54.000 -0.051 0.000 1.001 38 D CB 0.536 41.307 40.800 -0.047 0.000 1.049 38 D HN 0.586 nan 8.370 nan 0.000 0.515 39 L N 1.140 122.324 121.223 -0.064 0.000 2.434 39 L HA -0.464 3.876 4.340 -0.000 0.000 0.244 39 L C 2.433 179.235 176.870 -0.112 0.000 1.169 39 L CA 2.313 57.107 54.840 -0.076 0.000 0.804 39 L CB -1.315 40.707 42.059 -0.062 0.000 1.020 39 L HN 0.368 nan 8.230 nan 0.000 0.414 40 A N -0.802 121.949 122.820 -0.116 0.000 1.941 40 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 40 A C 2.004 179.432 177.584 -0.261 0.000 1.407 40 A CA 3.589 55.525 52.037 -0.169 0.000 0.766 40 A CB -1.507 17.416 19.000 -0.129 0.000 0.838 40 A HN 0.660 nan 8.150 nan 0.000 0.482 41 T N -0.494 113.921 114.554 -0.231 0.000 2.371 41 T HA -0.178 4.172 4.350 -0.000 0.000 0.235 41 T C 1.836 176.392 174.700 -0.239 0.000 1.379 41 T CA 2.351 64.292 62.100 -0.265 0.000 1.284 41 T CB -1.126 67.662 68.868 -0.134 0.000 0.867 41 T HN 0.292 nan 8.240 nan 0.000 0.390 42 V N 1.090 120.919 119.914 -0.141 0.000 2.238 42 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 42 V C 2.690 178.714 176.094 -0.116 0.000 1.050 42 V CA 2.562 64.800 62.300 -0.104 0.000 1.045 42 V CB -1.305 30.473 31.823 -0.074 0.000 0.670 42 V HN 0.655 nan 8.190 nan 0.000 0.469 43 S N -0.892 114.742 115.700 -0.110 0.000 2.407 43 S HA -0.273 4.196 4.470 -0.000 0.000 0.235 43 S C 1.955 176.477 174.600 -0.130 0.000 1.036 43 S CA 1.862 60.002 58.200 -0.100 0.000 1.013 43 S CB -0.529 62.618 63.200 -0.087 0.000 0.820 43 S HN 0.711 nan 8.310 nan 0.000 0.476 44 A N 1.605 124.294 122.820 -0.218 0.000 1.829 44 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 44 A C 2.072 179.549 177.584 -0.179 0.000 1.207 44 A CA 1.772 53.633 52.037 -0.293 0.000 0.622 44 A CB -1.260 17.332 19.000 -0.679 0.000 0.846 44 A HN 0.536 nan 8.150 nan 0.000 0.447 45 L N -0.767 120.347 121.223 -0.181 0.000 2.082 45 L HA -0.380 3.960 4.340 -0.000 0.000 0.223 45 L C 2.819 179.685 176.870 -0.006 0.000 1.086 45 L CA 2.121 56.943 54.840 -0.030 0.000 0.793 45 L CB -0.774 41.268 42.059 -0.029 0.000 0.896 45 L HN 0.407 nan 8.230 nan 0.000 0.441 46 R N 0.256 120.737 120.500 -0.032 0.000 2.159 46 R HA -0.264 4.076 4.340 -0.000 0.000 0.249 46 R C 2.268 178.570 176.300 0.003 0.000 1.136 46 R CA 2.157 58.248 56.100 -0.014 0.000 0.951 46 R CB -0.594 29.689 30.300 -0.028 0.000 0.876 46 R HN 0.524 nan 8.270 nan 0.000 0.440 47 K N 0.163 120.560 120.400 -0.004 0.000 2.031 47 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 47 K C 2.202 178.825 176.600 0.039 0.000 1.049 47 K CA 1.138 57.432 56.287 0.012 0.000 0.939 47 K CB -0.202 32.299 32.500 0.001 0.000 0.717 47 K HN 0.114 nan 8.250 nan 0.000 0.438 48 M N -0.168 119.468 119.600 0.060 0.000 2.151 48 M HA -0.240 4.240 4.480 -0.000 0.000 0.256 48 M C 0.746 177.098 176.300 0.087 0.000 1.072 48 M CA 2.410 57.769 55.300 0.098 0.000 1.090 48 M CB -0.065 32.626 32.600 0.152 0.000 1.294 48 M HN 0.461 nan 8.290 nan 0.000 0.415 49 G N -0.636 108.213 108.800 0.083 0.000 2.207 49 G HA2 0.015 3.975 3.960 -0.000 0.000 0.193 49 G HA3 0.015 3.975 3.960 -0.000 0.000 0.193 49 G C -0.564 174.406 174.900 0.118 0.000 1.050 49 G CA -0.203 44.953 45.100 0.094 0.000 0.780 49 G HN 0.419 nan 8.290 nan 0.000 0.504 50 V N 0.642 120.612 119.914 0.094 0.000 2.612 50 V HA 0.472 4.592 4.120 -0.000 0.000 0.301 50 V C 0.646 176.770 176.094 0.049 0.000 1.046 50 V CA -0.857 61.496 62.300 0.089 0.000 0.946 50 V CB 1.818 33.691 31.823 0.082 0.000 1.003 50 V HN 0.249 nan 8.190 nan 0.000 0.459 51 K N 4.171 124.583 120.400 0.019 0.000 2.349 51 K HA 0.465 4.785 4.320 -0.000 0.000 0.289 51 K C -1.046 175.528 176.600 -0.044 0.000 1.064 51 K CA 0.004 56.273 56.287 -0.031 0.000 0.947 51 K CB 0.390 32.820 32.500 -0.118 0.000 1.007 51 K HN 0.451 nan 8.250 nan 0.000 0.478 52 L N 2.628 123.839 121.223 -0.021 0.000 2.333 52 L HA 0.356 4.695 4.340 -0.000 0.000 0.280 52 L C 0.051 176.911 176.870 -0.017 0.000 1.004 52 L CA -0.640 54.189 54.840 -0.019 0.000 0.820 52 L CB 1.997 44.045 42.059 -0.018 0.000 1.247 52 L HN 0.564 nan 8.230 nan 0.000 0.416 53 T N 2.820 117.365 114.554 -0.015 0.000 2.861 53 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 53 T C -1.883 172.785 174.700 -0.053 0.000 1.003 53 T CA -1.869 60.225 62.100 -0.010 0.000 0.977 53 T CB 1.989 70.879 68.868 0.037 0.000 0.996 53 T HN 0.364 nan 8.240 nan 0.000 0.448 54 P HA -0.089 nan 4.420 nan 0.000 0.218 54 P C 0.113 177.256 177.300 -0.262 0.000 1.148 54 P CA 0.985 63.932 63.100 -0.254 0.000 0.822 54 P CB -0.078 31.375 31.700 -0.410 0.000 0.784 55 H N 2.147 121.227 119.070 0.015 0.000 3.004 55 H HA 0.081 4.637 4.556 -0.000 0.000 0.267 55 H C 1.024 176.365 175.328 0.022 0.000 1.165 55 H CA -0.127 55.932 56.048 0.018 0.000 1.450 55 H CB -0.338 29.435 29.762 0.018 0.000 1.488 55 H HN 0.276 nan 8.280 nan 0.000 0.478 56 N N 2.625 121.393 118.700 0.112 0.000 2.530 56 N HA -0.066 4.673 4.740 -0.000 0.000 0.216 56 N C 0.352 175.909 175.510 0.078 0.000 1.315 56 N CA 0.090 53.190 53.050 0.083 0.000 0.858 56 N CB 0.157 38.682 38.487 0.064 0.000 1.138 56 N HN 0.511 nan 8.380 nan 0.000 0.473 57 K N 0.288 120.748 120.400 0.100 0.000 2.424 57 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 57 K C 1.382 178.025 176.600 0.071 0.000 1.279 57 K CA -0.046 56.280 56.287 0.066 0.000 0.918 57 K CB 0.398 32.927 32.500 0.049 0.000 1.287 57 K HN 0.056 nan 8.250 nan 0.000 0.502 58 E N 1.266 121.522 120.200 0.093 0.000 2.153 58 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 58 E C 1.421 178.085 176.600 0.106 0.000 0.988 58 E CA 1.429 57.883 56.400 0.090 0.000 0.811 58 E CB -0.198 29.563 29.700 0.101 0.000 0.746 58 E HN 0.240 nan 8.360 nan 0.000 0.466 59 T N 1.354 115.964 114.554 0.095 0.000 2.545 59 T HA -0.191 4.159 4.350 -0.000 0.000 0.261 59 T C 2.173 176.953 174.700 0.133 0.000 1.097 59 T CA 1.943 64.104 62.100 0.102 0.000 1.189 59 T CB -0.581 68.337 68.868 0.083 0.000 0.863 59 T HN 0.010 nan 8.240 nan 0.000 0.405 60 V N 2.129 122.092 119.914 0.082 0.000 2.313 60 V HA -0.383 3.737 4.120 -0.000 0.000 0.261 60 V C 2.462 178.648 176.094 0.153 0.000 1.096 60 V CA 2.240 64.581 62.300 0.068 0.000 1.090 60 V CB -1.171 30.678 31.823 0.042 0.000 0.683 60 V HN 0.577 nan 8.190 nan 0.000 0.452 61 Q N -0.834 119.045 119.800 0.130 0.000 1.984 61 Q HA -0.146 4.194 4.340 -0.000 0.000 0.196 61 Q C 2.389 178.452 176.000 0.104 0.000 0.975 61 Q CA 1.262 57.128 55.803 0.104 0.000 0.827 61 Q CB -0.576 28.207 28.738 0.074 0.000 0.894 61 Q HN 0.785 nan 8.270 nan 0.000 0.438 62 H N 1.625 120.716 119.070 0.036 0.000 2.501 62 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 62 H C -0.094 175.245 175.328 0.018 0.000 1.115 62 H CA 1.471 57.535 56.048 0.025 0.000 1.242 62 H CB 0.094 29.878 29.762 0.036 0.000 1.363 62 H HN 0.216 nan 8.280 nan 0.000 0.537 63 S N -0.298 115.454 115.700 0.087 0.000 2.549 63 S HA 0.237 4.707 4.470 -0.000 0.000 0.297 63 S C 0.292 174.919 174.600 0.046 0.000 1.115 63 S CA -0.689 57.532 58.200 0.034 0.000 1.059 63 S CB 2.146 65.405 63.200 0.099 0.000 1.046 63 S HN 0.182 nan 8.310 nan 0.000 0.506 64 D N 0.755 121.129 120.400 -0.043 0.000 2.388 64 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 64 D C -0.162 176.117 176.300 -0.034 0.000 1.035 64 D CA 0.611 54.594 54.000 -0.028 0.000 0.875 64 D CB 0.602 41.344 40.800 -0.096 0.000 0.984 64 D HN 0.352 nan 8.370 nan 0.000 0.508 65 V N 2.178 121.998 119.914 -0.157 0.000 2.483 65 V HA 0.263 4.382 4.120 -0.000 0.000 0.297 65 V C -0.743 175.067 176.094 -0.473 0.000 1.027 65 V CA -0.783 61.323 62.300 -0.324 0.000 0.855 65 V CB 2.475 34.050 31.823 -0.413 0.000 0.995 65 V HN -0.063 nan 8.190 nan 0.000 0.424 66 L N 5.457 126.372 121.223 -0.514 0.000 2.317 66 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 66 L C -0.907 175.607 176.870 -0.593 0.000 1.024 66 L CA 0.049 54.594 54.840 -0.492 0.000 0.810 66 L CB 1.331 43.170 42.059 -0.366 0.000 1.240 66 L HN 0.475 nan 8.230 nan 0.000 0.427 67 F N 5.165 124.965 119.950 -0.252 0.000 2.426 67 F HA 0.449 4.976 4.527 -0.000 0.000 0.348 67 F C -0.273 175.502 175.800 -0.042 0.000 1.124 67 F CA -0.731 57.142 58.000 -0.212 0.000 1.008 67 F CB 1.260 39.932 39.000 -0.545 0.000 1.139 67 F HN 0.153 nan 8.300 nan 0.000 0.452 68 L N 4.757 126.117 121.223 0.228 0.000 2.287 68 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 68 L C 0.219 177.204 176.870 0.192 0.000 1.055 68 L CA -0.487 54.449 54.840 0.161 0.000 0.863 68 L CB 1.019 43.135 42.059 0.096 0.000 1.245 68 L HN 0.711 nan 8.230 nan 0.000 0.432 69 A N 4.199 127.142 122.820 0.205 0.000 3.154 69 A HA 0.555 4.875 4.320 -0.000 0.000 0.310 69 A C -0.048 177.607 177.584 0.119 0.000 1.093 69 A CA -0.380 51.761 52.037 0.173 0.000 1.006 69 A CB 0.195 19.332 19.000 0.229 0.000 1.084 69 A HN 0.441 nan 8.150 nan 0.000 0.549 70 V N -3.163 116.811 119.914 0.100 0.000 3.113 70 V HA 0.585 4.705 4.120 -0.000 0.000 0.316 70 V C -0.083 176.057 176.094 0.077 0.000 1.125 70 V CA -1.528 60.819 62.300 0.077 0.000 1.026 70 V CB 1.138 32.999 31.823 0.064 0.000 1.080 70 V HN 0.415 nan 8.190 nan 0.000 0.444 71 K N 1.715 122.164 120.400 0.083 0.000 2.542 71 K HA 0.108 4.428 4.320 -0.000 0.000 0.276 71 K C -1.918 174.763 176.600 0.135 0.000 0.963 71 K CA -0.267 56.095 56.287 0.124 0.000 0.975 71 K CB 0.121 32.763 32.500 0.237 0.000 0.901 71 K HN 0.510 nan 8.250 nan 0.000 0.506 72 P HA -0.119 nan 4.420 nan 0.000 0.226 72 P C 0.468 177.860 177.300 0.154 0.000 1.153 72 P CA 1.192 64.356 63.100 0.107 0.000 0.777 72 P CB 0.044 31.781 31.700 0.061 0.000 0.794 73 H N -2.973 116.080 119.070 -0.029 0.000 2.595 73 H HA 0.274 4.830 4.556 -0.000 0.000 0.265 73 H C 1.701 176.948 175.328 -0.136 0.000 0.953 73 H CA -0.041 55.970 56.048 -0.061 0.000 1.197 73 H CB -0.526 29.181 29.762 -0.092 0.000 1.438 73 H HN 0.031 nan 8.280 nan 0.000 0.531 74 I N 0.753 121.185 120.570 -0.230 0.000 2.716 74 I HA -0.118 4.052 4.170 -0.000 0.000 0.259 74 I C 2.256 178.350 176.117 -0.037 0.000 1.172 74 I CA 0.472 61.581 61.300 -0.319 0.000 1.478 74 I CB 0.007 37.884 38.000 -0.204 0.000 1.104 74 I HN 0.328 nan 8.210 nan 0.000 0.439 75 I N 1.868 122.462 120.570 0.041 0.000 2.248 75 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 75 I C -0.548 175.651 176.117 0.136 0.000 1.107 75 I CA 1.882 63.232 61.300 0.085 0.000 1.373 75 I CB -0.760 37.290 38.000 0.083 0.000 1.055 75 I HN 0.139 nan 8.210 nan 0.000 0.418 76 P HA -0.144 nan 4.420 nan 0.000 0.216 76 P C 1.307 178.793 177.300 0.309 0.000 1.153 76 P CA 1.405 64.666 63.100 0.268 0.000 0.848 76 P CB -0.156 31.758 31.700 0.357 0.000 0.787 77 F N -1.235 118.708 119.950 -0.012 0.000 2.722 77 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 77 F C 1.910 177.703 175.800 -0.011 0.000 1.175 77 F CA 0.528 58.520 58.000 -0.013 0.000 1.462 77 F CB -1.092 37.884 39.000 -0.040 0.000 1.111 77 F HN -0.018 nan 8.300 nan 0.000 0.592 78 I N -1.968 118.697 120.570 0.159 0.000 3.443 78 I HA -0.072 4.098 4.170 -0.000 0.000 0.277 78 I C 1.991 178.107 176.117 -0.000 0.000 1.169 78 I CA 0.218 61.559 61.300 0.068 0.000 1.419 78 I CB -0.508 37.525 38.000 0.056 0.000 1.331 78 I HN -0.115 nan 8.210 nan 0.000 0.458 79 L N 1.564 122.793 121.223 0.010 0.000 2.357 79 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 79 L C 0.837 177.638 176.870 -0.115 0.000 1.123 79 L CA 1.288 56.099 54.840 -0.048 0.000 0.782 79 L CB -0.437 41.635 42.059 0.021 0.000 0.910 79 L HN 0.375 nan 8.230 nan 0.000 0.442 80 D N -1.527 118.857 120.400 -0.028 0.000 2.462 80 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 80 D C 1.370 177.675 176.300 0.009 0.000 1.173 80 D CA 0.171 54.206 54.000 0.058 0.000 0.831 80 D CB 0.735 41.595 40.800 0.100 0.000 1.001 80 D HN 0.399 nan 8.370 nan 0.000 0.499 81 E N 0.388 120.552 120.200 -0.059 0.000 2.453 81 E HA 0.114 4.464 4.350 -0.000 0.000 0.211 81 E C 1.272 177.821 176.600 -0.084 0.000 0.897 81 E CA 0.141 56.523 56.400 -0.031 0.000 1.063 81 E CB 0.991 30.695 29.700 0.007 0.000 1.080 81 E HN 0.147 nan 8.360 nan 0.000 0.512 82 I N -0.728 119.733 120.570 -0.181 0.000 4.655 82 I HA 0.193 4.363 4.170 -0.000 0.000 0.333 82 I C 1.999 177.866 176.117 -0.415 0.000 1.312 82 I CA 0.284 61.459 61.300 -0.208 0.000 1.270 82 I CB 0.811 38.730 38.000 -0.135 0.000 1.318 82 I HN 0.046 nan 8.210 nan 0.000 0.456 83 G N 1.946 110.255 108.800 -0.818 0.000 2.606 83 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.221 83 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.221 83 G C 1.750 176.015 174.900 -1.059 0.000 1.152 83 G CA 1.459 45.640 45.100 -1.531 0.000 0.765 83 G HN 0.461 nan 8.290 nan 0.000 0.595 84 A N 1.061 123.434 122.820 -0.745 0.000 1.841 84 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 84 A C 1.924 179.487 177.584 -0.036 0.000 1.199 84 A CA 1.993 54.025 52.037 -0.008 0.000 0.621 84 A CB -0.760 18.314 19.000 0.124 0.000 0.835 84 A HN 0.276 nan 8.150 nan 0.000 0.445 85 D N -0.023 120.337 120.400 -0.066 0.000 2.408 85 D HA 0.012 4.651 4.640 -0.000 0.000 0.248 85 D C -0.030 176.282 176.300 0.021 0.000 1.122 85 D CA 0.535 54.526 54.000 -0.016 0.000 0.964 85 D CB -0.425 40.365 40.800 -0.017 0.000 0.884 85 D HN 0.415 nan 8.370 nan 0.000 0.524 86 I N 1.292 121.864 120.570 0.004 0.000 2.307 86 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 86 I C 1.009 177.229 176.117 0.172 0.000 1.054 86 I CA -0.447 60.922 61.300 0.114 0.000 1.218 86 I CB 0.928 38.922 38.000 -0.011 0.000 1.398 86 I HN -0.232 nan 8.210 nan 0.000 0.475 87 E N 3.965 124.286 120.200 0.202 0.000 2.816 87 E HA -0.030 4.320 4.350 -0.000 0.000 0.260 87 E C 0.612 177.205 176.600 -0.011 0.000 1.414 87 E CA -0.066 56.303 56.400 -0.050 0.000 1.074 87 E CB 0.762 30.283 29.700 -0.298 0.000 1.123 87 E HN 0.555 nan 8.360 nan 0.000 0.664 88 D N -0.495 119.858 120.400 -0.079 0.000 2.398 88 D HA -0.018 4.622 4.640 -0.000 0.000 0.210 88 D C 1.514 177.774 176.300 -0.066 0.000 1.094 88 D CA 0.035 54.018 54.000 -0.028 0.000 0.839 88 D CB 0.389 41.171 40.800 -0.031 0.000 0.963 88 D HN 0.368 nan 8.370 nan 0.000 0.506 89 R N 0.322 120.710 120.500 -0.187 0.000 2.115 89 R HA -0.080 4.259 4.340 -0.000 0.000 0.230 89 R C 0.598 176.835 176.300 -0.105 0.000 1.111 89 R CA 0.848 56.842 56.100 -0.177 0.000 0.976 89 R CB -0.630 29.522 30.300 -0.247 0.000 0.870 89 R HN 0.184 nan 8.270 nan 0.000 0.445 90 H N -0.076 118.943 119.070 -0.085 0.000 2.525 90 H HA 0.566 5.122 4.556 -0.000 0.000 0.340 90 H C -0.518 174.742 175.328 -0.114 0.000 1.168 90 H CA -2.307 53.674 56.048 -0.111 0.000 1.247 90 H CB 0.575 30.262 29.762 -0.124 0.000 1.568 90 H HN -0.012 nan 8.280 nan 0.000 0.536 91 I N 0.556 121.111 120.570 -0.025 0.000 2.607 91 I HA 0.391 4.561 4.170 -0.000 0.000 0.305 91 I C -0.312 175.671 176.117 -0.222 0.000 0.995 91 I CA -1.081 60.151 61.300 -0.114 0.000 1.148 91 I CB 1.780 39.689 38.000 -0.151 0.000 1.323 91 I HN 0.388 nan 8.210 nan 0.000 0.461 92 V N 5.160 124.958 119.914 -0.193 0.000 2.409 92 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 92 V C -0.437 175.557 176.094 -0.167 0.000 1.020 92 V CA -0.663 61.509 62.300 -0.215 0.000 0.848 92 V CB 1.771 33.500 31.823 -0.155 0.000 0.990 92 V HN 0.474 nan 8.190 nan 0.000 0.430 93 V N 4.461 124.249 119.914 -0.210 0.000 2.328 93 V HA 0.453 4.573 4.120 -0.000 0.000 0.278 93 V C 0.337 176.484 176.094 0.087 0.000 1.021 93 V CA -0.319 61.948 62.300 -0.054 0.000 0.838 93 V CB 1.641 33.435 31.823 -0.048 0.000 0.999 93 V HN 0.860 nan 8.190 nan 0.000 0.447 94 S N 3.733 119.484 115.700 0.085 0.000 2.462 94 S HA 0.281 4.751 4.470 -0.000 0.000 0.294 94 S C 0.435 175.112 174.600 0.129 0.000 1.144 94 S CA -0.453 57.809 58.200 0.103 0.000 1.088 94 S CB 1.098 64.337 63.200 0.065 0.000 1.009 94 S HN 0.781 nan 8.310 nan 0.000 0.484 95 c N 3.861 122.544 118.600 0.139 0.000 3.336 95 c HA 0.575 5.145 4.570 -0.000 0.000 0.291 95 c C 1.468 175.608 174.090 0.084 0.000 1.363 95 c CA -0.148 56.250 56.329 0.115 0.000 1.737 95 c CB -1.516 41.063 42.510 0.114 0.000 2.274 95 c HN 1.033 nan 8.230 nan 0.000 0.663 96 A N 1.671 124.541 122.820 0.084 0.000 2.603 96 A HA 0.421 4.741 4.320 -0.000 0.000 0.235 96 A C 0.759 178.377 177.584 0.056 0.000 1.035 96 A CA 0.802 52.881 52.037 0.069 0.000 0.755 96 A CB 0.031 19.075 19.000 0.074 0.000 0.954 96 A HN 0.774 nan 8.150 nan 0.000 0.511 97 A N 2.078 124.924 122.820 0.044 0.000 2.483 97 A HA 0.497 4.816 4.320 -0.000 0.000 0.238 97 A C 1.903 179.507 177.584 0.034 0.000 1.070 97 A CA 0.688 52.745 52.037 0.033 0.000 0.770 97 A CB -0.622 18.390 19.000 0.020 0.000 1.008 97 A HN 2.768 nan 8.150 nan 0.000 0.497 98 G N 0.481 109.299 108.800 0.030 0.000 2.485 98 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.255 98 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.255 98 G C 0.558 175.480 174.900 0.036 0.000 0.992 98 G CA 0.782 45.900 45.100 0.030 0.000 0.643 98 G HN 1.512 nan 8.290 nan 0.000 0.565 99 V N 2.794 122.734 119.914 0.045 0.000 2.493 99 V HA 0.288 4.408 4.120 -0.000 0.000 0.292 99 V C 1.197 177.318 176.094 0.046 0.000 1.016 99 V CA 0.814 63.144 62.300 0.050 0.000 1.097 99 V CB 0.595 32.454 31.823 0.061 0.000 0.947 99 V HN 0.386 nan 8.190 nan 0.000 0.479 100 T N 6.682 121.261 114.554 0.042 0.000 2.918 100 T HA 0.327 4.677 4.350 -0.000 0.000 0.302 100 T C 1.521 176.241 174.700 0.033 0.000 1.045 100 T CA -0.343 61.778 62.100 0.035 0.000 1.114 100 T CB 1.059 69.945 68.868 0.030 0.000 0.965 100 T HN 0.400 nan 8.240 nan 0.000 0.540 101 I N 1.571 122.155 120.570 0.025 0.000 2.039 101 I HA -0.260 3.910 4.170 -0.000 0.000 0.233 101 I C 2.853 178.979 176.117 0.015 0.000 1.040 101 I CA 1.720 63.030 61.300 0.016 0.000 1.308 101 I CB -0.878 37.122 38.000 -0.001 0.000 1.035 101 I HN 0.842 nan 8.210 nan 0.000 0.392 102 S N 1.458 117.162 115.700 0.007 0.000 2.432 102 S HA -0.413 4.057 4.470 -0.000 0.000 0.266 102 S C 2.288 176.907 174.600 0.031 0.000 1.076 102 S CA 3.743 61.950 58.200 0.012 0.000 1.320 102 S CB -1.204 62.003 63.200 0.012 0.000 1.222 102 S HN 0.655 nan 8.310 nan 0.000 0.439 103 S N 2.148 117.870 115.700 0.037 0.000 2.414 103 S HA -0.215 4.255 4.470 -0.000 0.000 0.241 103 S C 1.901 176.536 174.600 0.059 0.000 1.079 103 S CA 1.977 60.207 58.200 0.049 0.000 1.087 103 S CB -1.127 62.105 63.200 0.053 0.000 0.927 103 S HN 0.567 nan 8.310 nan 0.000 0.456 104 I N 2.273 122.875 120.570 0.054 0.000 2.086 104 I HA -0.083 4.086 4.170 -0.000 0.000 0.233 104 I C 2.771 178.929 176.117 0.068 0.000 1.060 104 I CA 1.504 62.838 61.300 0.057 0.000 1.326 104 I CB -1.843 36.181 38.000 0.041 0.000 1.067 104 I HN 0.473 nan 8.210 nan 0.000 0.398 105 E N 1.315 121.550 120.200 0.058 0.000 2.041 105 E HA -0.265 4.085 4.350 -0.000 0.000 0.227 105 E C 1.015 177.679 176.600 0.106 0.000 1.039 105 E CA 1.586 58.036 56.400 0.083 0.000 0.904 105 E CB -0.524 29.201 29.700 0.041 0.000 0.808 105 E HN 0.458 nan 8.360 nan 0.000 0.510 106 K N 1.448 121.898 120.400 0.082 0.000 2.256 106 K HA -0.044 4.276 4.320 -0.000 0.000 0.213 106 K C 0.661 177.309 176.600 0.080 0.000 1.182 106 K CA 0.403 56.736 56.287 0.077 0.000 1.224 106 K CB 0.127 32.659 32.500 0.053 0.000 1.197 106 K HN 0.109 nan 8.250 nan 0.000 0.223 107 K N 0.013 120.481 120.400 0.114 0.000 1.480 107 K HA -0.045 4.275 4.320 -0.000 0.000 0.089 107 K C 0.688 177.454 176.600 0.277 0.000 2.329 107 K CA 0.207 56.575 56.287 0.135 0.000 1.050 107 K CB -0.287 32.281 32.500 0.113 0.000 2.578 107 K HN 0.318 nan 8.250 nan 0.000 0.366 108 L N 1.732 123.109 121.223 0.256 0.000 2.513 108 L HA 0.205 4.545 4.340 -0.000 0.000 0.222 108 L C 1.432 178.540 176.870 0.397 0.000 1.096 108 L CA 1.814 56.839 54.840 0.308 0.000 0.857 108 L CB 0.189 42.312 42.059 0.107 0.000 1.026 108 L HN 0.156 nan 8.230 nan 0.000 0.469 109 S N -0.581 115.276 115.700 0.261 0.000 2.527 109 S HA 0.166 4.636 4.470 -0.000 0.000 0.222 109 S C 1.669 176.349 174.600 0.134 0.000 0.985 109 S CA 0.261 58.574 58.200 0.188 0.000 0.921 109 S CB -0.537 62.749 63.200 0.145 0.000 0.772 109 S HN 0.388 nan 8.310 nan 0.000 0.529 110 A N 0.443 123.313 122.820 0.083 0.000 2.233 110 A HA 0.498 4.818 4.320 -0.000 0.000 0.230 110 A C 0.211 177.398 177.584 -0.662 0.000 1.347 110 A CA -0.052 51.816 52.037 -0.282 0.000 1.087 110 A CB -1.144 17.607 19.000 -0.416 0.000 0.871 110 A HN 0.612 nan 8.150 nan 0.000 0.519 111 F N -2.452 117.497 119.950 -0.002 0.000 3.196 111 F HA 0.355 4.882 4.527 -0.000 0.000 0.379 111 F C 0.074 175.870 175.800 -0.007 0.000 1.175 111 F CA -0.469 57.529 58.000 -0.003 0.000 0.940 111 F CB 0.366 39.368 39.000 0.003 0.000 1.548 111 F HN 0.134 nan 8.300 nan 0.000 0.508 112 R N 0.220 120.816 120.500 0.160 0.000 2.647 112 R HA 0.430 4.770 4.340 -0.000 0.000 0.260 112 R C -2.561 173.742 176.300 0.004 0.000 1.154 112 R CA -1.095 55.050 56.100 0.075 0.000 1.029 112 R CB 1.186 31.537 30.300 0.085 0.000 1.262 112 R HN -0.273 nan 8.270 nan 0.000 0.437 113 P HA -0.111 nan 4.420 nan 0.000 0.215 113 P C -0.585 176.575 177.300 -0.234 0.000 1.163 113 P CA 1.714 64.756 63.100 -0.097 0.000 0.894 113 P CB 0.326 31.977 31.700 -0.083 0.000 0.791 114 A N -1.331 121.315 122.820 -0.289 0.000 2.745 114 A HA 0.463 4.783 4.320 -0.000 0.000 0.301 114 A C -2.697 174.745 177.584 -0.238 0.000 1.188 114 A CA -1.243 50.412 52.037 -0.637 0.000 0.746 114 A CB 0.523 19.191 19.000 -0.555 0.000 1.207 114 A HN -0.014 nan 8.150 nan 0.000 0.432 115 P HA 0.430 nan 4.420 nan 0.000 0.277 115 P C -0.842 176.564 177.300 0.176 0.000 1.240 115 P CA -0.317 62.843 63.100 0.101 0.000 0.798 115 P CB 1.054 32.828 31.700 0.123 0.000 0.979 116 R N 0.847 121.400 120.500 0.090 0.000 2.246 116 R HA 0.627 4.967 4.340 -0.000 0.000 0.332 116 R C -0.688 175.614 176.300 0.003 0.000 0.974 116 R CA -0.799 55.336 56.100 0.058 0.000 0.837 116 R CB 1.470 31.786 30.300 0.026 0.000 1.145 116 R HN 0.255 nan 8.270 nan 0.000 0.467 117 V N 5.519 125.431 119.914 -0.003 0.000 2.841 117 V HA 0.612 4.731 4.120 -0.000 0.000 0.310 117 V C -1.125 174.948 176.094 -0.036 0.000 1.090 117 V CA -0.826 61.455 62.300 -0.031 0.000 0.930 117 V CB 2.212 34.028 31.823 -0.011 0.000 1.014 117 V HN 0.671 nan 8.190 nan 0.000 0.425 118 I N 3.199 123.742 120.570 -0.044 0.000 2.498 118 I HA 0.665 4.835 4.170 -0.000 0.000 0.290 118 I C -0.354 175.781 176.117 0.031 0.000 1.032 118 I CA -0.889 60.398 61.300 -0.021 0.000 1.073 118 I CB 1.776 39.719 38.000 -0.096 0.000 1.251 118 I HN 0.582 nan 8.210 nan 0.000 0.426 119 R N 4.412 124.954 120.500 0.071 0.000 2.357 119 R HA 0.623 4.963 4.340 -0.000 0.000 0.296 119 R C -0.858 175.525 176.300 0.140 0.000 1.052 119 R CA -0.245 55.909 56.100 0.089 0.000 0.988 119 R CB 1.369 31.713 30.300 0.074 0.000 1.025 119 R HN 0.985 nan 8.270 nan 0.000 0.469 120 c N 5.386 124.069 118.600 0.138 0.000 2.634 120 c HA 0.748 5.318 4.570 -0.000 0.000 0.313 120 c C -1.192 172.969 174.090 0.118 0.000 1.198 120 c CA -0.955 55.475 56.329 0.168 0.000 1.605 120 c CB 1.772 44.401 42.510 0.199 0.000 2.196 120 c HN 0.809 nan 8.230 nan 0.000 0.486 121 M N 4.561 124.225 119.600 0.106 0.000 2.124 121 M HA 0.587 5.067 4.480 -0.000 0.000 0.280 121 M C -0.570 175.762 176.300 0.053 0.000 0.954 121 M CA -0.005 55.333 55.300 0.063 0.000 0.958 121 M CB 0.823 33.451 32.600 0.046 0.000 1.611 121 M HN 1.046 nan 8.290 nan 0.000 0.449 122 T N 3.839 118.411 114.554 0.029 0.000 2.838 122 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 122 T C -0.888 173.796 174.700 -0.028 0.000 1.113 122 T CA -0.861 61.244 62.100 0.007 0.000 1.008 122 T CB 2.104 70.971 68.868 -0.001 0.000 1.259 122 T HN 0.748 nan 8.240 nan 0.000 0.520 123 N N -1.462 117.210 118.700 -0.046 0.000 2.321 123 N HA 0.364 5.104 4.740 -0.000 0.000 0.290 123 N C 1.034 176.500 175.510 -0.073 0.000 1.212 123 N CA -0.786 52.222 53.050 -0.070 0.000 0.767 123 N CB 1.544 39.974 38.487 -0.096 0.000 1.494 123 N HN 0.563 nan 8.380 nan 0.000 0.479 124 T N -2.375 112.140 114.554 -0.065 0.000 2.685 124 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 124 T C -0.766 173.904 174.700 -0.050 0.000 1.034 124 T CA 1.297 63.368 62.100 -0.048 0.000 1.149 124 T CB -1.781 67.096 68.868 0.014 0.000 0.860 124 T HN 0.531 nan 8.240 nan 0.000 0.449 125 P HA -0.013 nan 4.420 nan 0.000 0.229 125 P C 1.525 178.795 177.300 -0.050 0.000 1.147 125 P CA 0.287 63.382 63.100 -0.008 0.000 0.766 125 P CB -0.375 31.328 31.700 0.005 0.000 0.775 126 V N 0.393 120.253 119.914 -0.090 0.000 2.407 126 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 126 V C 2.519 178.509 176.094 -0.174 0.000 1.055 126 V CA 1.617 63.837 62.300 -0.134 0.000 1.049 126 V CB -0.907 30.797 31.823 -0.199 0.000 0.662 126 V HN -0.017 nan 8.190 nan 0.000 0.455 127 V N -0.760 119.036 119.914 -0.197 0.000 3.061 127 V HA -0.205 3.915 4.120 -0.000 0.000 0.269 127 V C 1.798 177.793 176.094 -0.165 0.000 1.154 127 V CA 1.589 63.741 62.300 -0.248 0.000 1.168 127 V CB -0.917 30.743 31.823 -0.272 0.000 0.758 127 V HN 0.399 nan 8.190 nan 0.000 0.530 128 V N -0.996 118.856 119.914 -0.103 0.000 3.949 128 V HA 0.333 4.453 4.120 -0.000 0.000 0.195 128 V C 1.546 177.618 176.094 -0.038 0.000 1.114 128 V CA 0.672 62.937 62.300 -0.057 0.000 1.384 128 V CB 0.428 32.234 31.823 -0.028 0.000 1.685 128 V HN 0.449 nan 8.190 nan 0.000 0.492 129 R N -0.613 119.877 120.500 -0.017 0.000 2.401 129 R HA 0.071 4.411 4.340 -0.000 0.000 0.152 129 R C -0.402 175.915 176.300 0.027 0.000 0.549 129 R CA 0.112 56.218 56.100 0.009 0.000 0.764 129 R CB 0.564 30.880 30.300 0.026 0.000 1.258 129 R HN 0.358 nan 8.270 nan 0.000 0.520 130 E N 0.407 120.616 120.200 0.015 0.000 2.789 130 E HA 0.224 4.574 4.350 -0.000 0.000 0.208 130 E C 0.291 176.903 176.600 0.020 0.000 0.988 130 E CA 0.077 56.495 56.400 0.029 0.000 1.092 130 E CB 1.203 30.917 29.700 0.024 0.000 1.066 130 E HN 0.441 nan 8.360 nan 0.000 0.465 131 G N 0.772 109.579 108.800 0.012 0.000 2.606 131 G HA2 0.400 4.360 3.960 -0.000 0.000 0.252 131 G HA3 0.400 4.360 3.960 -0.000 0.000 0.252 131 G C -0.327 174.609 174.900 0.061 0.000 1.206 131 G CA -0.130 44.972 45.100 0.003 0.000 0.861 131 G HN 0.170 nan 8.290 nan 0.000 0.561 132 A N 0.711 123.565 122.820 0.057 0.000 2.285 132 A HA 0.701 5.020 4.320 -0.000 0.000 0.310 132 A C 0.159 177.834 177.584 0.152 0.000 1.266 132 A CA -0.462 51.664 52.037 0.150 0.000 0.832 132 A CB 0.990 20.020 19.000 0.050 0.000 1.163 132 A HN 0.613 nan 8.150 nan 0.000 0.499 133 T N 1.475 116.150 114.554 0.201 0.000 2.855 133 T HA 0.641 4.990 4.350 -0.000 0.000 0.281 133 T C -0.493 174.242 174.700 0.059 0.000 1.007 133 T CA -0.400 61.767 62.100 0.112 0.000 1.009 133 T CB 1.605 70.536 68.868 0.105 0.000 0.983 133 T HN 0.480 nan 8.240 nan 0.000 0.455 134 V N 2.840 122.787 119.914 0.054 0.000 3.078 134 V HA 0.837 4.957 4.120 -0.000 0.000 0.311 134 V C -1.754 174.373 176.094 0.055 0.000 1.138 134 V CA -0.782 61.494 62.300 -0.040 0.000 1.007 134 V CB 2.215 34.031 31.823 -0.011 0.000 1.045 134 V HN 0.952 nan 8.190 nan 0.000 0.432 135 Y N 0.976 121.278 120.300 0.003 0.000 2.641 135 Y HA 0.907 5.457 4.550 -0.000 0.000 0.333 135 Y C -0.858 175.043 175.900 0.001 0.000 1.174 135 Y CA -1.174 56.933 58.100 0.012 0.000 1.057 135 Y CB 1.208 39.679 38.460 0.018 0.000 1.322 135 Y HN 0.872 nan 8.280 nan 0.000 0.457 136 A N 1.514 124.532 122.820 0.331 0.000 2.393 136 A HA 0.700 5.019 4.320 -0.000 0.000 0.306 136 A C -0.404 177.291 177.584 0.185 0.000 1.050 136 A CA -0.433 51.730 52.037 0.210 0.000 0.724 136 A CB 0.820 19.874 19.000 0.089 0.000 1.248 136 A HN 1.278 nan 8.150 nan 0.000 0.424 137 T N 0.806 115.450 114.554 0.151 0.000 2.884 137 T HA 0.541 4.891 4.350 -0.000 0.000 0.298 137 T C 0.867 175.576 174.700 0.016 0.000 0.998 137 T CA 0.180 62.319 62.100 0.064 0.000 1.124 137 T CB 1.098 70.002 68.868 0.059 0.000 0.931 137 T HN 1.235 nan 8.240 nan 0.000 0.531 138 G N 1.680 110.470 108.800 -0.016 0.000 2.525 138 G HA2 0.352 4.312 3.960 -0.000 0.000 0.276 138 G HA3 0.352 4.312 3.960 -0.000 0.000 0.276 138 G C 1.121 175.966 174.900 -0.092 0.000 1.388 138 G CA 0.004 45.070 45.100 -0.057 0.000 1.050 138 G HN 0.931 nan 8.290 nan 0.000 0.520 139 T N -2.614 111.815 114.554 -0.208 0.000 2.939 139 T HA 0.010 4.360 4.350 -0.000 0.000 0.254 139 T C 1.003 175.592 174.700 -0.184 0.000 1.041 139 T CA 0.762 62.721 62.100 -0.234 0.000 1.142 139 T CB -0.128 68.536 68.868 -0.339 0.000 0.874 139 T HN 0.420 nan 8.240 nan 0.000 0.452 140 H N 2.429 121.502 119.070 0.005 0.000 2.640 140 H HA 0.732 5.288 4.556 -0.000 0.000 0.220 140 H C -0.287 175.036 175.328 -0.007 0.000 1.852 140 H CA -0.682 55.366 56.048 0.001 0.000 1.275 140 H CB -0.880 28.885 29.762 0.004 0.000 1.675 140 H HN 0.477 nan 8.280 nan 0.000 0.523 141 A N 2.131 124.981 122.820 0.050 0.000 2.375 141 A HA 0.336 4.656 4.320 -0.000 0.000 0.291 141 A C 0.075 177.665 177.584 0.009 0.000 1.160 141 A CA -0.807 51.240 52.037 0.017 0.000 0.747 141 A CB 1.197 20.191 19.000 -0.011 0.000 1.170 141 A HN 0.411 nan 8.150 nan 0.000 0.458 142 Q N 0.664 120.467 119.800 0.005 0.000 2.443 142 Q HA 0.268 4.608 4.340 -0.000 0.000 0.232 142 Q C 0.682 176.675 176.000 -0.012 0.000 1.026 142 Q CA -0.363 55.439 55.803 -0.001 0.000 0.924 142 Q CB 1.049 29.783 28.738 -0.006 0.000 1.256 142 Q HN 0.570 nan 8.270 nan 0.000 0.519 143 V N 0.639 120.548 119.914 -0.007 0.000 3.602 143 V HA -0.067 4.053 4.120 -0.000 0.000 0.289 143 V C 0.294 176.377 176.094 -0.018 0.000 1.265 143 V CA 0.817 63.112 62.300 -0.007 0.000 1.202 143 V CB -0.939 30.885 31.823 0.002 0.000 1.012 143 V HN 0.692 nan 8.190 nan 0.000 0.431 144 E N -0.432 119.751 120.200 -0.028 0.000 2.489 144 E HA 0.044 4.394 4.350 -0.000 0.000 0.204 144 E C 1.213 177.779 176.600 -0.057 0.000 1.006 144 E CA 0.136 56.515 56.400 -0.036 0.000 0.936 144 E CB 0.154 29.834 29.700 -0.033 0.000 1.002 144 E HN 0.510 nan 8.360 nan 0.000 0.488 145 D N 0.143 120.503 120.400 -0.067 0.000 2.259 145 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 145 D C 1.891 178.102 176.300 -0.148 0.000 0.961 145 D CA 1.028 54.967 54.000 -0.102 0.000 0.878 145 D CB -0.286 40.459 40.800 -0.092 0.000 1.009 145 D HN 0.264 nan 8.370 nan 0.000 0.490 146 G N 0.959 109.684 108.800 -0.126 0.000 2.679 146 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.212 146 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.212 146 G C 1.554 176.395 174.900 -0.100 0.000 1.137 146 G CA 0.051 45.050 45.100 -0.170 0.000 0.787 146 G HN 0.142 nan 8.290 nan 0.000 0.534 147 R N -0.428 120.029 120.500 -0.071 0.000 2.074 147 R HA 0.271 4.611 4.340 -0.000 0.000 0.218 147 R C 2.168 178.433 176.300 -0.059 0.000 1.137 147 R CA 0.051 56.129 56.100 -0.037 0.000 0.998 147 R CB -0.404 29.880 30.300 -0.027 0.000 0.895 147 R HN 0.310 nan 8.270 nan 0.000 0.442 148 L N 1.153 122.324 121.223 -0.086 0.000 2.042 148 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 148 L C 2.572 179.379 176.870 -0.105 0.000 1.076 148 L CA 1.564 56.348 54.840 -0.092 0.000 0.749 148 L CB -0.200 41.792 42.059 -0.112 0.000 0.893 148 L HN 0.346 nan 8.230 nan 0.000 0.432 149 M N -0.140 119.356 119.600 -0.173 0.000 2.126 149 M HA -0.273 4.207 4.480 -0.000 0.000 0.259 149 M C 2.105 178.346 176.300 -0.097 0.000 1.073 149 M CA 1.916 57.085 55.300 -0.218 0.000 1.103 149 M CB -0.625 31.648 32.600 -0.546 0.000 1.284 149 M HN 0.069 nan 8.290 nan 0.000 0.420 150 E N -0.198 119.956 120.200 -0.076 0.000 2.233 150 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 150 E C 1.977 178.623 176.600 0.077 0.000 1.004 150 E CA 1.762 58.260 56.400 0.162 0.000 0.819 150 E CB -0.200 29.618 29.700 0.197 0.000 0.738 150 E HN 0.745 nan 8.360 nan 0.000 0.478 151 Q N -0.451 119.365 119.800 0.027 0.000 2.297 151 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 151 Q C 2.197 178.220 176.000 0.038 0.000 0.931 151 Q CA 0.048 55.866 55.803 0.025 0.000 0.885 151 Q CB 0.104 28.842 28.738 0.001 0.000 0.991 151 Q HN 0.154 nan 8.270 nan 0.000 0.498 152 L N 0.679 121.914 121.223 0.021 0.000 2.131 152 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 152 L C 1.621 178.610 176.870 0.198 0.000 1.092 152 L CA 1.629 56.481 54.840 0.020 0.000 0.759 152 L CB -0.234 41.792 42.059 -0.054 0.000 0.903 152 L HN 0.266 nan 8.230 nan 0.000 0.435 153 L N -1.943 119.408 121.223 0.213 0.000 2.202 153 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 153 L C 2.263 179.238 176.870 0.175 0.000 1.083 153 L CA 0.631 55.631 54.840 0.266 0.000 0.790 153 L CB -0.486 41.709 42.059 0.227 0.000 0.942 153 L HN 0.042 nan 8.230 nan 0.000 0.452 154 S N -0.425 115.343 115.700 0.113 0.000 2.493 154 S HA -0.190 4.280 4.470 -0.000 0.000 0.243 154 S C 2.170 176.830 174.600 0.100 0.000 0.991 154 S CA 1.376 59.623 58.200 0.078 0.000 0.957 154 S CB -0.249 62.978 63.200 0.044 0.000 0.756 154 S HN 0.479 nan 8.310 nan 0.000 0.521 155 S N 0.804 116.586 115.700 0.137 0.000 2.382 155 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 155 S C 1.321 176.010 174.600 0.149 0.000 1.027 155 S CA 1.161 59.452 58.200 0.152 0.000 0.991 155 S CB 0.012 63.339 63.200 0.212 0.000 0.823 155 S HN 0.320 nan 8.310 nan 0.000 0.469 156 V N 0.348 120.354 119.914 0.154 0.000 3.276 156 V HA 0.555 4.675 4.120 -0.000 0.000 0.319 156 V C 0.971 177.094 176.094 0.047 0.000 1.427 156 V CA 0.345 62.685 62.300 0.067 0.000 1.102 156 V CB -0.161 31.637 31.823 -0.042 0.000 1.020 156 V HN 0.684 nan 8.190 nan 0.000 0.456 157 G N 0.077 108.929 108.800 0.087 0.000 2.528 157 G HA2 0.234 4.194 3.960 -0.000 0.000 0.078 157 G HA3 0.234 4.194 3.960 -0.000 0.000 0.078 157 G C -1.434 173.578 174.900 0.187 0.000 1.008 157 G CA 0.014 45.182 45.100 0.114 0.000 1.309 157 G HN 0.073 nan 8.290 nan 0.000 0.564 158 F N 0.715 120.678 119.950 0.021 0.000 2.569 158 F HA 0.786 5.313 4.527 -0.000 0.000 0.312 158 F C -0.759 175.057 175.800 0.025 0.000 1.109 158 F CA -0.979 57.030 58.000 0.015 0.000 0.919 158 F CB 1.905 40.902 39.000 -0.006 0.000 1.211 158 F HN 0.601 nan 8.300 nan 0.000 0.446 159 C N 2.490 121.278 119.300 -0.854 0.000 2.971 159 C HA 0.965 5.424 4.460 -0.000 0.000 0.310 159 C C -0.890 173.580 174.990 -0.866 0.000 1.285 159 C CA -0.178 58.462 59.018 -0.630 0.000 1.593 159 C CB 2.221 29.865 27.740 -0.160 0.000 2.076 159 C HN 0.993 nan 8.230 nan 0.000 0.472 160 T N 1.239 115.406 114.554 -0.644 0.000 2.927 160 T HA 0.173 4.523 4.350 -0.000 0.000 0.350 160 T C -1.637 172.571 174.700 -0.820 0.000 1.746 160 T CA -0.715 61.032 62.100 -0.589 0.000 1.081 160 T CB 0.984 69.620 68.868 -0.388 0.000 1.551 160 T HN 0.710 nan 8.240 nan 0.000 0.489 161 E N 0.897 120.705 120.200 -0.654 0.000 2.343 161 E HA 0.621 4.971 4.350 -0.000 0.000 0.269 161 E C -0.839 175.588 176.600 -0.289 0.000 1.047 161 E CA -0.657 55.401 56.400 -0.570 0.000 0.874 161 E CB 1.248 30.820 29.700 -0.214 0.000 1.033 161 E HN 0.273 nan 8.360 nan 0.000 0.409 162 V N 2.098 121.896 119.914 -0.194 0.000 2.891 162 V HA 0.088 4.208 4.120 -0.000 0.000 0.304 162 V C -0.651 175.419 176.094 -0.040 0.000 1.171 162 V CA -0.909 61.334 62.300 -0.095 0.000 0.943 162 V CB 2.059 33.832 31.823 -0.084 0.000 1.037 162 V HN 0.662 nan 8.190 nan 0.000 0.427 163 E N 2.333 122.519 120.200 -0.023 0.000 2.292 163 E HA 0.049 4.399 4.350 -0.000 0.000 0.265 163 E C 1.085 177.685 176.600 0.001 0.000 1.093 163 E CA 0.243 56.639 56.400 -0.005 0.000 0.922 163 E CB 0.560 30.257 29.700 -0.005 0.000 1.001 163 E HN 0.766 nan 8.360 nan 0.000 0.444 164 E N 3.355 123.562 120.200 0.012 0.000 2.335 164 E HA -0.427 3.922 4.350 -0.000 0.000 0.236 164 E C 1.438 178.045 176.600 0.013 0.000 1.103 164 E CA 2.328 58.739 56.400 0.018 0.000 1.010 164 E CB 0.031 29.744 29.700 0.021 0.000 0.859 164 E HN 0.738 nan 8.360 nan 0.000 0.473 165 D N 0.360 120.765 120.400 0.008 0.000 2.149 165 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 165 D C 2.081 178.384 176.300 0.005 0.000 1.001 165 D CA 1.499 55.503 54.000 0.007 0.000 0.849 165 D CB -0.889 39.913 40.800 0.005 0.000 0.939 165 D HN 0.402 nan 8.370 nan 0.000 0.449 166 L N -0.033 121.191 121.223 0.002 0.000 2.191 166 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 166 L C 2.646 179.517 176.870 0.002 0.000 1.103 166 L CA 0.555 55.394 54.840 -0.000 0.000 0.769 166 L CB -0.369 41.687 42.059 -0.005 0.000 0.908 166 L HN 0.041 nan 8.230 nan 0.000 0.438 167 I N -0.139 120.435 120.570 0.006 0.000 2.657 167 I HA -0.280 3.890 4.170 -0.000 0.000 0.261 167 I C 1.791 177.915 176.117 0.011 0.000 1.212 167 I CA 0.887 62.194 61.300 0.011 0.000 1.453 167 I CB -0.368 37.645 38.000 0.022 0.000 1.092 167 I HN 0.272 nan 8.210 nan 0.000 0.452 168 D N 1.087 121.493 120.400 0.010 0.000 2.162 168 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 168 D C 2.311 178.615 176.300 0.006 0.000 0.967 168 D CA 1.336 55.342 54.000 0.010 0.000 0.840 168 D CB 0.005 40.812 40.800 0.010 0.000 0.972 168 D HN 0.317 nan 8.370 nan 0.000 0.482 169 A N 0.773 123.596 122.820 0.004 0.000 1.855 169 A HA -0.128 4.191 4.320 -0.000 0.000 0.215 169 A C 2.504 180.086 177.584 -0.003 0.000 1.191 169 A CA 1.426 53.464 52.037 0.002 0.000 0.613 169 A CB -0.891 18.108 19.000 -0.001 0.000 0.829 169 A HN 0.114 nan 8.150 nan 0.000 0.442 170 V N 1.114 121.025 119.914 -0.004 0.000 2.278 170 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 170 V C 2.862 178.944 176.094 -0.020 0.000 1.062 170 V CA 2.686 64.981 62.300 -0.009 0.000 1.038 170 V CB -2.053 29.771 31.823 0.002 0.000 0.646 170 V HN 0.794 nan 8.190 nan 0.000 0.447 171 T N -0.905 113.641 114.554 -0.012 0.000 2.803 171 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 171 T C 1.920 176.596 174.700 -0.039 0.000 1.052 171 T CA 1.430 63.516 62.100 -0.023 0.000 1.136 171 T CB -0.899 67.965 68.868 -0.006 0.000 0.864 171 T HN 0.556 nan 8.240 nan 0.000 0.467 172 G N 1.712 110.502 108.800 -0.016 0.000 2.484 172 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 172 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 172 G C 1.188 176.063 174.900 -0.042 0.000 1.219 172 G CA 0.756 45.861 45.100 0.010 0.000 0.791 172 G HN 0.379 nan 8.290 nan 0.000 0.550 173 L N 1.158 122.353 121.223 -0.047 0.000 1.855 173 L HA -0.053 4.287 4.340 -0.000 0.000 0.232 173 L C 3.284 180.035 176.870 -0.198 0.000 1.090 173 L CA 2.495 57.278 54.840 -0.096 0.000 0.843 173 L CB -0.995 41.028 42.059 -0.060 0.000 0.895 173 L HN 0.368 nan 8.230 nan 0.000 0.431 174 S N -0.803 114.812 115.700 -0.140 0.000 2.423 174 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 174 S C 1.905 176.405 174.600 -0.166 0.000 1.028 174 S CA 1.349 59.462 58.200 -0.145 0.000 1.000 174 S CB -1.413 61.744 63.200 -0.072 0.000 0.797 174 S HN 0.623 nan 8.310 nan 0.000 0.487 175 G N 0.477 109.186 108.800 -0.151 0.000 2.394 175 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 175 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 175 G C 1.611 176.384 174.900 -0.212 0.000 1.176 175 G CA 0.806 45.825 45.100 -0.136 0.000 0.786 175 G HN 0.611 nan 8.290 nan 0.000 0.533 176 S N 0.460 115.973 115.700 -0.311 0.000 2.421 176 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 176 S C 2.501 176.585 174.600 -0.860 0.000 1.035 176 S CA 0.724 58.657 58.200 -0.444 0.000 0.953 176 S CB -0.377 62.646 63.200 -0.296 0.000 0.810 176 S HN 0.520 nan 8.310 nan 0.000 0.497 177 G N 3.277 111.437 108.800 -1.067 0.000 2.728 177 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.224 177 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.224 177 G C -0.837 173.709 174.900 -0.591 0.000 1.139 177 G CA 1.496 46.028 45.100 -0.947 0.000 0.761 177 G HN 0.408 nan 8.290 nan 0.000 0.621 178 P HA -0.130 nan 4.420 nan 0.000 0.216 178 P C 2.143 178.867 177.300 -0.960 0.000 1.154 178 P CA 2.253 65.000 63.100 -0.589 0.000 0.865 178 P CB -0.226 31.192 31.700 -0.471 0.000 0.789 179 A N -2.019 120.388 122.820 -0.689 0.000 2.014 179 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 179 A C 2.063 179.628 177.584 -0.031 0.000 1.163 179 A CA 1.009 52.776 52.037 -0.450 0.000 0.652 179 A CB -1.653 17.256 19.000 -0.153 0.000 0.808 179 A HN 0.255 nan 8.150 nan 0.000 0.449 180 Y N -0.547 119.635 120.300 -0.197 0.000 2.242 180 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 180 Y C 2.958 178.830 175.900 -0.048 0.000 1.137 180 Y CA 0.185 58.227 58.100 -0.097 0.000 1.181 180 Y CB -0.238 38.163 38.460 -0.098 0.000 0.989 180 Y HN 0.399 nan 8.280 nan 0.000 0.527 181 A N 0.991 123.851 122.820 0.066 0.000 1.858 181 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 181 A C 2.021 179.764 177.584 0.265 0.000 1.190 181 A CA 1.333 53.438 52.037 0.112 0.000 0.617 181 A CB -1.446 17.579 19.000 0.041 0.000 0.827 181 A HN 0.505 nan 8.150 nan 0.000 0.443 182 F N 0.252 120.241 119.950 0.064 0.000 2.202 182 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 182 F C 2.733 178.567 175.800 0.056 0.000 1.082 182 F CA 1.058 59.088 58.000 0.050 0.000 1.313 182 F CB -0.590 38.434 39.000 0.041 0.000 1.024 182 F HN 0.192 nan 8.300 nan 0.000 0.495 183 T N 0.037 114.741 114.554 0.251 0.000 2.770 183 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 183 T C 2.245 177.030 174.700 0.142 0.000 1.039 183 T CA 0.966 63.162 62.100 0.160 0.000 1.142 183 T CB -0.510 68.423 68.868 0.109 0.000 0.868 183 T HN 0.311 nan 8.240 nan 0.000 0.435 184 A N 2.069 124.983 122.820 0.157 0.000 1.859 184 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 184 A C 2.291 179.951 177.584 0.127 0.000 1.209 184 A CA 1.719 53.849 52.037 0.156 0.000 0.639 184 A CB -1.141 17.963 19.000 0.174 0.000 0.835 184 A HN 0.473 nan 8.150 nan 0.000 0.450 185 L N -0.921 120.382 121.223 0.133 0.000 1.989 185 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 185 L C 2.511 179.422 176.870 0.067 0.000 1.071 185 L CA 2.210 57.106 54.840 0.094 0.000 0.749 185 L CB -1.199 40.917 42.059 0.095 0.000 0.890 185 L HN 0.560 nan 8.230 nan 0.000 0.431 186 D N 0.029 120.474 120.400 0.074 0.000 2.149 186 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 186 D C 2.047 178.373 176.300 0.044 0.000 1.001 186 D CA 1.680 55.709 54.000 0.049 0.000 0.849 186 D CB 0.156 40.991 40.800 0.058 0.000 0.939 186 D HN 0.329 nan 8.370 nan 0.000 0.449 187 A N 0.162 123.016 122.820 0.057 0.000 1.834 187 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 187 A C 2.429 180.033 177.584 0.035 0.000 1.203 187 A CA 1.744 53.809 52.037 0.047 0.000 0.621 187 A CB -1.239 17.799 19.000 0.063 0.000 0.841 187 A HN 0.359 nan 8.150 nan 0.000 0.446 188 L N -0.487 120.760 121.223 0.039 0.000 2.064 188 L HA -0.339 4.001 4.340 -0.000 0.000 0.216 188 L C 3.057 179.937 176.870 0.017 0.000 1.077 188 L CA 1.585 56.440 54.840 0.024 0.000 0.766 188 L CB -0.784 41.293 42.059 0.030 0.000 0.890 188 L HN 0.488 nan 8.230 nan 0.000 0.435 189 A N -0.181 122.651 122.820 0.019 0.000 1.892 189 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 189 A C 1.969 179.558 177.584 0.008 0.000 1.188 189 A CA 2.298 54.342 52.037 0.011 0.000 0.631 189 A CB -0.643 18.362 19.000 0.009 0.000 0.822 189 A HN 0.412 nan 8.150 nan 0.000 0.447 190 D N -0.548 119.859 120.400 0.011 0.000 2.084 190 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 190 D C 2.120 178.423 176.300 0.005 0.000 0.990 190 D CA 1.578 55.583 54.000 0.008 0.000 0.826 190 D CB -0.835 39.972 40.800 0.012 0.000 0.971 190 D HN 0.426 nan 8.370 nan 0.000 0.453 191 G N 0.105 108.909 108.800 0.006 0.000 2.448 191 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 191 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 191 G C 1.620 176.520 174.900 -0.001 0.000 1.127 191 G CA 1.080 46.180 45.100 0.001 0.000 0.766 191 G HN 0.394 nan 8.290 nan 0.000 0.552 192 G N 0.741 109.541 108.800 0.001 0.000 2.464 192 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 192 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 192 G C 1.752 176.651 174.900 -0.002 0.000 1.218 192 G CA 1.250 46.350 45.100 -0.001 0.000 0.794 192 G HN 0.270 nan 8.290 nan 0.000 0.542 193 V N 1.035 120.949 119.914 -0.001 0.000 2.453 193 V HA -0.113 4.007 4.120 -0.000 0.000 0.252 193 V C 2.400 178.493 176.094 -0.002 0.000 1.068 193 V CA 1.640 63.939 62.300 -0.001 0.000 1.070 193 V CB -0.342 31.481 31.823 -0.001 0.000 0.664 193 V HN 0.252 nan 8.190 nan 0.000 0.461 194 K N -0.519 119.880 120.400 -0.001 0.000 2.668 194 K HA 0.024 4.343 4.320 -0.000 0.000 0.204 194 K C 0.929 177.527 176.600 -0.003 0.000 1.016 194 K CA 0.448 56.734 56.287 -0.002 0.000 1.131 194 K CB 0.029 32.528 32.500 -0.002 0.000 0.891 194 K HN 0.336 nan 8.250 nan 0.000 0.499 195 M N -2.397 117.201 119.600 -0.004 0.000 2.231 195 M HA 0.182 4.662 4.480 -0.000 0.000 0.347 195 M C 1.060 177.358 176.300 -0.005 0.000 0.901 195 M CA 0.360 55.658 55.300 -0.004 0.000 1.064 195 M CB 1.105 33.702 32.600 -0.005 0.000 1.861 195 M HN 0.239 nan 8.290 nan 0.000 0.638 196 G N 0.515 109.313 108.800 -0.004 0.000 3.180 196 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.197 196 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.197 196 G C 0.062 174.960 174.900 -0.004 0.000 1.149 196 G CA -0.543 44.554 45.100 -0.004 0.000 0.847 196 G HN 0.271 nan 8.290 nan 0.000 0.469 197 L N 3.871 125.092 121.223 -0.004 0.000 2.581 197 L HA 0.199 4.539 4.340 -0.000 0.000 0.299 197 L C -1.097 175.771 176.870 -0.004 0.000 1.261 197 L CA -0.619 54.219 54.840 -0.004 0.000 0.866 197 L CB -0.009 42.048 42.059 -0.004 0.000 1.113 197 L HN 0.251 nan 8.230 nan 0.000 0.514 198 P HA 0.157 nan 4.420 nan 0.000 0.277 198 P C -0.081 177.217 177.300 -0.005 0.000 1.271 198 P CA -0.635 62.462 63.100 -0.004 0.000 0.795 198 P CB 0.994 32.691 31.700 -0.005 0.000 1.101 199 R N 1.193 121.690 120.500 -0.005 0.000 2.092 199 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 199 R C 2.543 178.838 176.300 -0.008 0.000 1.140 199 R CA 1.998 58.094 56.100 -0.006 0.000 0.910 199 R CB -1.328 28.968 30.300 -0.007 0.000 0.822 199 R HN 0.387 nan 8.270 nan 0.000 0.433 200 R N 0.054 120.549 120.500 -0.009 0.000 2.159 200 R HA -0.240 4.100 4.340 -0.000 0.000 0.249 200 R C 2.302 178.596 176.300 -0.009 0.000 1.136 200 R CA 2.025 58.118 56.100 -0.011 0.000 0.951 200 R CB -1.119 29.174 30.300 -0.010 0.000 0.876 200 R HN 0.204 nan 8.270 nan 0.000 0.440 201 L N 0.708 121.927 121.223 -0.007 0.000 1.955 201 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 201 L C 2.478 179.345 176.870 -0.005 0.000 1.072 201 L CA 2.285 57.121 54.840 -0.006 0.000 0.755 201 L CB -0.869 41.186 42.059 -0.005 0.000 0.888 201 L HN 0.244 nan 8.230 nan 0.000 0.432 202 A N -1.033 121.785 122.820 -0.004 0.000 1.884 202 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 202 A C 2.242 179.826 177.584 0.000 0.000 1.197 202 A CA 2.689 54.725 52.037 -0.002 0.000 0.637 202 A CB -1.416 17.583 19.000 -0.001 0.000 0.827 202 A HN 0.386 nan 8.150 nan 0.000 0.450 203 V N 0.177 120.090 119.914 -0.003 0.000 2.219 203 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 203 V C 2.659 178.750 176.094 -0.004 0.000 1.053 203 V CA 2.520 64.818 62.300 -0.004 0.000 1.009 203 V CB -0.977 30.838 31.823 -0.014 0.000 0.636 203 V HN 0.569 nan 8.190 nan 0.000 0.445 204 R N -0.096 120.399 120.500 -0.008 0.000 2.091 204 R HA -0.138 4.201 4.340 -0.000 0.000 0.238 204 R C 2.252 178.552 176.300 -0.001 0.000 1.136 204 R CA 1.712 57.808 56.100 -0.007 0.000 0.959 204 R CB -0.605 29.689 30.300 -0.009 0.000 0.856 204 R HN 0.501 nan 8.270 nan 0.000 0.437 205 L N -0.722 120.500 121.223 -0.001 0.000 2.093 205 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 205 L C 2.608 179.481 176.870 0.006 0.000 1.085 205 L CA 1.318 56.159 54.840 0.001 0.000 0.755 205 L CB -0.944 41.115 42.059 -0.001 0.000 0.904 205 L HN 0.245 nan 8.230 nan 0.000 0.435 206 G N 0.100 108.905 108.800 0.009 0.000 2.422 206 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 206 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 206 G C 1.775 176.691 174.900 0.027 0.000 1.146 206 G CA 0.908 46.019 45.100 0.018 0.000 0.769 206 G HN 0.452 nan 8.290 nan 0.000 0.547 207 A N -0.008 122.825 122.820 0.022 0.000 1.828 207 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 207 A C 2.334 179.932 177.584 0.023 0.000 1.203 207 A CA 1.949 54.002 52.037 0.027 0.000 0.614 207 A CB -0.666 18.341 19.000 0.011 0.000 0.844 207 A HN 0.257 nan 8.150 nan 0.000 0.445 208 Q N -0.425 119.382 119.800 0.012 0.000 2.173 208 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 208 Q C 2.380 178.385 176.000 0.009 0.000 0.989 208 Q CA 1.755 57.562 55.803 0.008 0.000 0.872 208 Q CB -0.755 27.984 28.738 0.002 0.000 0.909 208 Q HN 0.649 nan 8.270 nan 0.000 0.420 209 A N 0.904 123.731 122.820 0.012 0.000 1.849 209 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 209 A C 2.244 179.840 177.584 0.020 0.000 1.202 209 A CA 1.469 53.514 52.037 0.013 0.000 0.629 209 A CB -0.981 18.028 19.000 0.015 0.000 0.834 209 A HN 0.370 nan 8.150 nan 0.000 0.447 210 L N -1.054 120.188 121.223 0.032 0.000 1.963 210 L HA -0.229 4.111 4.340 -0.000 0.000 0.220 210 L C 2.632 179.520 176.870 0.029 0.000 1.076 210 L CA 1.687 56.552 54.840 0.041 0.000 0.772 210 L CB -0.745 41.350 42.059 0.059 0.000 0.892 210 L HN 0.438 nan 8.230 nan 0.000 0.435 211 L N 0.490 121.728 121.223 0.026 0.000 1.997 211 L HA -0.247 4.092 4.340 -0.000 0.000 0.227 211 L C 2.484 179.355 176.870 0.002 0.000 1.087 211 L CA 2.604 57.453 54.840 0.015 0.000 0.797 211 L CB -1.828 40.238 42.059 0.011 0.000 0.902 211 L HN 0.358 nan 8.230 nan 0.000 0.441 212 G N -1.197 107.600 108.800 -0.004 0.000 2.574 212 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 212 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 212 G C 1.680 176.571 174.900 -0.016 0.000 1.173 212 G CA 2.060 47.150 45.100 -0.017 0.000 0.772 212 G HN 0.744 nan 8.290 nan 0.000 0.585 213 A N 1.244 124.066 122.820 0.002 0.000 1.873 213 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 213 A C 2.888 180.479 177.584 0.010 0.000 1.193 213 A CA 2.949 54.993 52.037 0.011 0.000 0.629 213 A CB -1.166 17.851 19.000 0.027 0.000 0.826 213 A HN 1.134 nan 8.150 nan 0.000 0.447 214 A N -0.285 122.542 122.820 0.012 0.000 1.848 214 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 214 A C 2.134 179.730 177.584 0.020 0.000 1.220 214 A CA 2.275 54.320 52.037 0.013 0.000 0.645 214 A CB -0.730 18.277 19.000 0.011 0.000 0.842 214 A HN 0.428 nan 8.150 nan 0.000 0.451 215 K N -1.020 119.379 120.400 -0.003 0.000 2.049 215 K HA -0.262 4.058 4.320 -0.000 0.000 0.219 215 K C 2.141 178.705 176.600 -0.060 0.000 1.056 215 K CA 2.225 58.472 56.287 -0.067 0.000 0.946 215 K CB -0.663 31.706 32.500 -0.219 0.000 0.723 215 K HN 0.646 nan 8.250 nan 0.000 0.453 216 M N 0.064 119.626 119.600 -0.063 0.000 2.106 216 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 216 M C 2.323 178.647 176.300 0.039 0.000 1.068 216 M CA 1.333 56.619 55.300 -0.023 0.000 1.100 216 M CB -0.315 32.276 32.600 -0.015 0.000 1.351 216 M HN 0.083 nan 8.290 nan 0.000 0.404 217 L N 0.167 121.416 121.223 0.043 0.000 2.156 217 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 217 L C 1.984 178.889 176.870 0.059 0.000 1.095 217 L CA 1.494 56.362 54.840 0.047 0.000 0.770 217 L CB -0.284 41.793 42.059 0.030 0.000 0.914 217 L HN 0.237 nan 8.230 nan 0.000 0.439 218 L N -1.333 119.953 121.223 0.104 0.000 2.023 218 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 218 L C 1.083 178.017 176.870 0.108 0.000 1.073 218 L CA 0.699 55.596 54.840 0.095 0.000 0.745 218 L CB -0.810 41.330 42.059 0.136 0.000 0.900 218 L HN 0.296 nan 8.230 nan 0.000 0.435 219 H N 0.573 119.638 119.070 -0.009 0.000 3.262 219 H HA 0.237 4.793 4.556 -0.000 0.000 0.270 219 H C 0.063 175.393 175.328 0.003 0.000 1.431 219 H CA 0.041 56.089 56.048 0.001 0.000 1.237 219 H CB -0.592 29.173 29.762 0.004 0.000 1.443 219 H HN 0.306 nan 8.280 nan 0.000 0.609 220 S N -2.318 113.436 115.700 0.091 0.000 2.692 220 S HA 0.170 4.640 4.470 -0.000 0.000 0.266 220 S C -0.039 174.583 174.600 0.037 0.000 1.012 220 S CA -0.943 57.292 58.200 0.059 0.000 0.903 220 S CB 1.467 64.705 63.200 0.064 0.000 1.164 220 S HN 0.124 nan 8.310 nan 0.000 0.472 221 E N -0.329 119.890 120.200 0.032 0.000 2.101 221 E HA 0.322 4.672 4.350 -0.000 0.000 0.194 221 E C 0.854 177.482 176.600 0.046 0.000 0.950 221 E CA 1.231 57.644 56.400 0.022 0.000 0.917 221 E CB -0.294 29.417 29.700 0.018 0.000 0.963 221 E HN 0.578 nan 8.360 nan 0.000 0.476 222 Q N -0.762 119.073 119.800 0.059 0.000 1.970 222 Q HA -0.302 4.038 4.340 -0.000 0.000 0.173 222 Q C -0.370 175.728 176.000 0.164 0.000 2.933 222 Q CA 2.318 58.170 55.803 0.081 0.000 0.186 222 Q CB -1.103 27.674 28.738 0.065 0.000 0.204 222 Q HN 0.627 nan 8.270 nan 0.000 0.365 223 H N -1.456 117.619 119.070 0.008 0.000 6.055 223 H HA -0.061 4.495 4.556 -0.000 0.000 0.831 223 H C -2.278 173.056 175.328 0.010 0.000 1.879 223 H CA 0.537 56.589 56.048 0.007 0.000 1.391 223 H CB -0.896 28.870 29.762 0.006 0.000 4.404 223 H HN 0.094 nan 8.280 nan 0.000 0.658 224 P HA -0.093 nan 4.420 nan 0.000 0.217 224 P C 1.436 178.816 177.300 0.134 0.000 1.148 224 P CA 2.411 65.645 63.100 0.224 0.000 0.828 224 P CB -0.095 31.721 31.700 0.193 0.000 0.783 225 G N -0.186 108.638 108.800 0.040 0.000 2.459 225 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 225 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 225 G C 1.670 176.483 174.900 -0.146 0.000 1.183 225 G CA 0.786 45.741 45.100 -0.242 0.000 0.776 225 G HN 0.301 nan 8.290 nan 0.000 0.552 226 Q N -0.388 119.333 119.800 -0.131 0.000 2.119 226 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 226 Q C 2.593 178.586 176.000 -0.012 0.000 0.972 226 Q CA 0.629 56.398 55.803 -0.055 0.000 0.847 226 Q CB -0.179 28.547 28.738 -0.021 0.000 0.903 226 Q HN 0.493 nan 8.270 nan 0.000 0.433 227 L N 0.809 122.040 121.223 0.014 0.000 2.275 227 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 227 L C 2.531 179.407 176.870 0.011 0.000 1.119 227 L CA 1.108 55.959 54.840 0.019 0.000 0.790 227 L CB -0.393 41.686 42.059 0.033 0.000 0.919 227 L HN 0.253 nan 8.230 nan 0.000 0.443 228 K N 0.419 120.822 120.400 0.005 0.000 2.057 228 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 228 K C 1.397 177.994 176.600 -0.005 0.000 1.050 228 K CA 1.882 58.171 56.287 0.003 0.000 0.935 228 K CB 0.004 32.503 32.500 -0.001 0.000 0.715 228 K HN 0.171 nan 8.250 nan 0.000 0.439 229 D N 1.068 121.460 120.400 -0.015 0.000 2.117 229 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 229 D C 1.450 177.746 176.300 -0.007 0.000 0.987 229 D CA 1.040 55.031 54.000 -0.015 0.000 0.829 229 D CB -0.407 40.379 40.800 -0.024 0.000 0.961 229 D HN 0.294 nan 8.370 nan 0.000 0.460 230 N N -0.105 118.593 118.700 -0.004 0.000 2.519 230 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 230 N C 1.275 176.784 175.510 -0.002 0.000 1.062 230 N CA 0.279 53.328 53.050 -0.002 0.000 0.910 230 N CB 0.186 38.674 38.487 0.002 0.000 0.958 230 N HN 0.155 nan 8.380 nan 0.000 0.445 231 V N -0.506 119.407 119.914 -0.001 0.000 3.661 231 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 231 V C 0.344 176.436 176.094 -0.004 0.000 1.315 231 V CA 0.263 62.562 62.300 -0.002 0.000 1.072 231 V CB 0.017 31.841 31.823 0.001 0.000 0.830 231 V HN 0.174 nan 8.190 nan 0.000 0.443 232 S N 1.437 117.136 115.700 -0.002 0.000 2.474 232 S HA 0.416 4.886 4.470 -0.000 0.000 0.320 232 S C 0.191 174.789 174.600 -0.003 0.000 1.067 232 S CA -0.407 57.793 58.200 -0.000 0.000 1.127 232 S CB 0.843 64.049 63.200 0.009 0.000 0.971 232 S HN 0.430 nan 8.310 nan 0.000 0.472 233 S N 2.654 118.347 115.700 -0.011 0.000 2.510 233 S HA 0.249 4.719 4.470 -0.000 0.000 0.279 233 S C -1.824 172.768 174.600 -0.013 0.000 1.284 233 S CA -0.938 57.254 58.200 -0.014 0.000 1.059 233 S CB 0.239 63.426 63.200 -0.021 0.000 0.901 233 S HN 0.403 nan 8.310 nan 0.000 0.491 234 P HA -0.181 nan 4.420 nan 0.000 0.220 234 P C 1.390 178.691 177.300 0.002 0.000 1.146 234 P CA 1.730 64.832 63.100 0.004 0.000 0.816 234 P CB -0.304 31.397 31.700 0.002 0.000 0.764 235 G N -1.476 107.309 108.800 -0.024 0.000 2.699 235 G HA2 0.336 4.296 3.960 -0.000 0.000 0.214 235 G HA3 0.336 4.296 3.960 -0.000 0.000 0.214 235 G C 0.684 175.513 174.900 -0.119 0.000 1.350 235 G CA 0.805 45.872 45.100 -0.056 0.000 0.873 235 G HN 0.513 nan 8.290 nan 0.000 0.570 236 G N -3.763 104.924 108.800 -0.188 0.000 2.474 236 G HA2 0.539 4.499 3.960 -0.000 0.000 0.234 236 G HA3 0.539 4.499 3.960 -0.000 0.000 0.234 236 G C 0.576 175.336 174.900 -0.234 0.000 1.204 236 G CA 1.351 46.219 45.100 -0.386 0.000 0.939 236 G HN 1.618 nan 8.290 nan 0.000 0.491 237 A N -2.512 120.141 122.820 -0.279 0.000 2.624 237 A HA -0.267 4.053 4.320 -0.000 0.000 0.235 237 A C 1.983 179.558 177.584 -0.014 0.000 0.588 237 A CA 3.189 55.165 52.037 -0.101 0.000 1.172 237 A CB -2.248 16.701 19.000 -0.085 0.000 1.370 237 A HN 1.808 nan 8.150 nan 0.000 0.695 238 T N -0.980 113.571 114.554 -0.005 0.000 3.082 238 T HA 0.276 4.626 4.350 -0.000 0.000 0.235 238 T C 1.805 176.540 174.700 0.058 0.000 0.991 238 T CA 0.874 62.985 62.100 0.018 0.000 1.220 238 T CB -0.289 68.581 68.868 0.002 0.000 0.909 238 T HN 0.771 nan 8.240 nan 0.000 0.424 239 I N 0.898 121.512 120.570 0.073 0.000 2.399 239 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 239 I C 2.282 178.509 176.117 0.183 0.000 1.146 239 I CA 1.645 63.008 61.300 0.105 0.000 1.412 239 I CB -0.116 37.952 38.000 0.112 0.000 1.076 239 I HN 0.442 nan 8.210 nan 0.000 0.432 240 H N 0.224 119.309 119.070 0.025 0.000 2.307 240 H HA -0.083 4.473 4.556 -0.000 0.000 0.303 240 H C 2.342 177.687 175.328 0.029 0.000 1.073 240 H CA 1.072 57.143 56.048 0.039 0.000 1.338 240 H CB 0.044 29.811 29.762 0.009 0.000 1.389 240 H HN 0.502 nan 8.280 nan 0.000 0.503 241 A N 1.506 124.399 122.820 0.121 0.000 1.908 241 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 241 A C 2.542 180.126 177.584 -0.001 0.000 1.181 241 A CA 1.108 53.163 52.037 0.029 0.000 0.627 241 A CB -0.884 18.111 19.000 -0.007 0.000 0.818 241 A HN 0.246 nan 8.150 nan 0.000 0.445 242 L N -1.587 119.644 121.223 0.013 0.000 1.956 242 L HA -0.285 4.054 4.340 -0.000 0.000 0.216 242 L C 2.691 179.577 176.870 0.028 0.000 1.073 242 L CA 1.998 56.831 54.840 -0.011 0.000 0.762 242 L CB -1.123 40.937 42.059 0.001 0.000 0.889 242 L HN 0.573 nan 8.230 nan 0.000 0.433 243 H N 0.381 119.424 119.070 -0.044 0.000 2.304 243 H HA -0.249 4.307 4.556 -0.000 0.000 0.287 243 H C 2.238 177.533 175.328 -0.056 0.000 1.112 243 H CA 2.761 58.775 56.048 -0.058 0.000 1.200 243 H CB -0.548 29.151 29.762 -0.106 0.000 1.349 243 H HN 0.310 nan 8.280 nan 0.000 0.477 244 V N -0.100 119.896 119.914 0.136 0.000 2.255 244 V HA -0.230 3.889 4.120 -0.000 0.000 0.247 244 V C 2.882 178.996 176.094 0.033 0.000 1.051 244 V CA 2.111 64.441 62.300 0.049 0.000 1.018 244 V CB -1.071 30.740 31.823 -0.020 0.000 0.641 244 V HN 0.354 nan 8.190 nan 0.000 0.445 245 L N -0.160 121.042 121.223 -0.035 0.000 1.971 245 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 245 L C 2.869 179.773 176.870 0.058 0.000 1.072 245 L CA 2.469 57.259 54.840 -0.083 0.000 0.758 245 L CB -0.853 41.012 42.059 -0.325 0.000 0.889 245 L HN 0.396 nan 8.230 nan 0.000 0.433 246 E N -0.523 119.706 120.200 0.048 0.000 2.331 246 E HA -0.180 4.169 4.350 -0.000 0.000 0.199 246 E C 1.943 178.579 176.600 0.061 0.000 1.008 246 E CA 0.722 57.153 56.400 0.052 0.000 0.843 246 E CB 0.033 29.716 29.700 -0.028 0.000 0.761 246 E HN 0.147 nan 8.360 nan 0.000 0.507 247 S N -1.966 113.793 115.700 0.098 0.000 2.557 247 S HA 0.248 4.718 4.470 -0.000 0.000 0.223 247 S C 1.008 175.651 174.600 0.072 0.000 0.969 247 S CA 0.377 58.639 58.200 0.104 0.000 0.927 247 S CB 0.634 63.937 63.200 0.170 0.000 0.806 247 S HN 0.318 nan 8.310 nan 0.000 0.489 248 G N -0.416 108.431 108.800 0.077 0.000 3.839 248 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 248 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 248 G C 0.761 175.714 174.900 0.088 0.000 1.005 248 G CA 0.130 45.273 45.100 0.072 0.000 0.824 248 G HN 0.668 nan 8.290 nan 0.000 0.489 249 G N 0.360 109.213 108.800 0.088 0.000 2.283 249 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.280 249 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.280 249 G C 0.834 175.800 174.900 0.110 0.000 1.029 249 G CA 0.574 45.720 45.100 0.077 0.000 0.840 249 G HN 0.642 nan 8.290 nan 0.000 0.505 250 F N 1.214 121.162 119.950 -0.003 0.000 2.087 250 F HA -0.260 4.266 4.527 -0.000 0.000 0.299 250 F C 2.709 178.506 175.800 -0.006 0.000 1.100 250 F CA 2.671 60.669 58.000 -0.004 0.000 1.226 250 F CB -0.178 38.825 39.000 0.005 0.000 0.983 250 F HN 0.398 nan 8.300 nan 0.000 0.479 251 R N -0.215 120.283 120.500 -0.003 0.000 2.082 251 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 251 R C 2.490 178.706 176.300 -0.140 0.000 1.136 251 R CA 1.498 57.527 56.100 -0.118 0.000 0.935 251 R CB -1.460 28.850 30.300 0.017 0.000 0.842 251 R HN 0.332 nan 8.270 nan 0.000 0.430 252 S N 1.576 117.239 115.700 -0.063 0.000 2.427 252 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 252 S C 1.914 176.451 174.600 -0.105 0.000 1.045 252 S CA 1.603 59.766 58.200 -0.062 0.000 1.154 252 S CB -0.450 62.734 63.200 -0.027 0.000 1.093 252 S HN 0.330 nan 8.310 nan 0.000 0.422 253 L N 1.161 122.319 121.223 -0.109 0.000 2.671 253 L HA -0.125 4.215 4.340 -0.000 0.000 0.236 253 L C 1.776 178.512 176.870 -0.222 0.000 1.178 253 L CA 0.558 55.314 54.840 -0.140 0.000 0.829 253 L CB -0.796 41.199 42.059 -0.107 0.000 0.956 253 L HN 0.398 nan 8.230 nan 0.000 0.455 254 L N -1.368 119.707 121.223 -0.247 0.000 2.500 254 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 254 L C 2.253 179.027 176.870 -0.160 0.000 1.057 254 L CA 0.161 54.842 54.840 -0.265 0.000 0.854 254 L CB 0.198 42.068 42.059 -0.316 0.000 1.078 254 L HN 0.118 nan 8.230 nan 0.000 0.480 255 I N 0.450 120.947 120.570 -0.121 0.000 2.110 255 I HA -0.260 3.910 4.170 -0.000 0.000 0.236 255 I C 1.942 178.016 176.117 -0.071 0.000 1.068 255 I CA 1.196 62.454 61.300 -0.069 0.000 1.333 255 I CB -0.444 37.522 38.000 -0.056 0.000 1.054 255 I HN 0.281 nan 8.210 nan 0.000 0.402 256 N N 1.365 120.015 118.700 -0.084 0.000 2.247 256 N HA -0.215 4.525 4.740 -0.000 0.000 0.189 256 N C 1.621 177.069 175.510 -0.102 0.000 1.009 256 N CA 1.646 54.648 53.050 -0.079 0.000 0.872 256 N CB -0.548 37.890 38.487 -0.082 0.000 0.980 256 N HN 0.464 nan 8.380 nan 0.000 0.436 257 A N -0.035 122.685 122.820 -0.166 0.000 1.975 257 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 257 A C 2.431 179.979 177.584 -0.061 0.000 1.170 257 A CA 0.533 52.419 52.037 -0.252 0.000 0.656 257 A CB -0.476 18.130 19.000 -0.657 0.000 0.821 257 A HN 0.105 nan 8.150 nan 0.000 0.449 258 V N 0.063 119.988 119.914 0.019 0.000 2.244 258 V HA -0.256 3.864 4.120 -0.000 0.000 0.244 258 V C 2.538 178.659 176.094 0.045 0.000 1.042 258 V CA 2.425 64.787 62.300 0.104 0.000 1.006 258 V CB -0.478 31.386 31.823 0.068 0.000 0.641 258 V HN 0.807 nan 8.190 nan 0.000 0.446 259 E N -0.058 120.146 120.200 0.007 0.000 2.086 259 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 259 E C 2.126 178.726 176.600 -0.001 0.000 1.012 259 E CA 1.910 58.309 56.400 -0.002 0.000 0.812 259 E CB -0.326 29.365 29.700 -0.015 0.000 0.743 259 E HN 0.580 nan 8.360 nan 0.000 0.453 260 A N 0.385 123.200 122.820 -0.010 0.000 1.858 260 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 260 A C 2.396 179.985 177.584 0.010 0.000 1.190 260 A CA 1.977 54.008 52.037 -0.010 0.000 0.617 260 A CB -1.108 17.874 19.000 -0.030 0.000 0.827 260 A HN 0.368 nan 8.150 nan 0.000 0.443 261 S N -1.176 114.546 115.700 0.036 0.000 2.359 261 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 261 S C 2.099 176.719 174.600 0.033 0.000 1.039 261 S CA 1.766 60.002 58.200 0.059 0.000 1.042 261 S CB -1.076 62.201 63.200 0.129 0.000 0.915 261 S HN 0.767 nan 8.310 nan 0.000 0.439 262 C N 1.386 120.704 119.300 0.029 0.000 2.396 262 C HA -0.105 4.355 4.460 -0.000 0.000 0.281 262 C C 2.459 177.455 174.990 0.011 0.000 1.208 262 C CA 1.368 60.396 59.018 0.016 0.000 1.754 262 C CB -1.694 26.054 27.740 0.013 0.000 2.044 262 C HN 0.732 nan 8.230 nan 0.000 0.449 263 I N 0.588 121.162 120.570 0.007 0.000 2.229 263 I HA -0.244 3.926 4.170 -0.000 0.000 0.250 263 I C 2.762 178.881 176.117 0.003 0.000 1.096 263 I CA 2.055 63.357 61.300 0.003 0.000 1.358 263 I CB -0.613 37.387 38.000 -0.001 0.000 1.047 263 I HN 0.422 nan 8.210 nan 0.000 0.422 264 R N 0.877 121.379 120.500 0.003 0.000 2.066 264 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 264 R C 2.227 178.527 176.300 0.001 0.000 1.131 264 R CA 2.131 58.231 56.100 -0.000 0.000 0.955 264 R CB -1.135 29.165 30.300 -0.000 0.000 0.851 264 R HN 0.182 nan 8.270 nan 0.000 0.432 265 T N 0.960 115.518 114.554 0.006 0.000 2.720 265 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 265 T C 1.721 176.427 174.700 0.009 0.000 1.037 265 T CA 1.642 63.747 62.100 0.008 0.000 1.144 265 T CB -0.133 68.742 68.868 0.011 0.000 0.864 265 T HN 0.322 nan 8.240 nan 0.000 0.444 266 R N 0.879 121.384 120.500 0.009 0.000 2.097 266 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 266 R C 2.484 178.789 176.300 0.009 0.000 1.135 266 R CA 1.799 57.904 56.100 0.009 0.000 0.934 266 R CB -0.410 29.894 30.300 0.007 0.000 0.846 266 R HN 0.535 nan 8.270 nan 0.000 0.431 267 E N 0.853 121.056 120.200 0.005 0.000 2.013 267 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 267 E C 2.162 178.765 176.600 0.005 0.000 1.018 267 E CA 1.508 57.910 56.400 0.004 0.000 0.834 267 E CB -0.273 29.427 29.700 -0.001 0.000 0.770 267 E HN 0.222 nan 8.360 nan 0.000 0.459 268 L N 0.813 122.036 121.223 -0.000 0.000 2.113 268 L HA -0.363 3.977 4.340 -0.000 0.000 0.221 268 L C 2.940 179.819 176.870 0.014 0.000 1.084 268 L CA 2.121 56.960 54.840 -0.002 0.000 0.787 268 L CB -0.884 41.170 42.059 -0.008 0.000 0.893 268 L HN 0.429 nan 8.230 nan 0.000 0.440 269 Q N -0.569 119.243 119.800 0.020 0.000 2.061 269 Q HA -0.098 4.242 4.340 -0.000 0.000 0.195 269 Q C 1.595 177.613 176.000 0.030 0.000 0.967 269 Q CA 1.478 57.300 55.803 0.030 0.000 0.829 269 Q CB -0.181 28.575 28.738 0.030 0.000 0.900 269 Q HN 0.322 nan 8.270 nan 0.000 0.450 270 S N 1.096 116.810 115.700 0.023 0.000 3.009 270 S HA 0.097 4.567 4.470 -0.000 0.000 0.243 270 S C 0.972 175.585 174.600 0.022 0.000 1.012 270 S CA 0.489 58.702 58.200 0.022 0.000 1.113 270 S CB -0.234 62.975 63.200 0.016 0.000 0.827 270 S HN 0.525 nan 8.310 nan 0.000 0.495 271 M N -0.418 119.197 119.600 0.026 0.000 1.999 271 M HA 0.324 4.804 4.480 -0.000 0.000 0.312 271 M C 1.097 177.422 176.300 0.040 0.000 0.982 271 M CA 0.313 55.629 55.300 0.027 0.000 1.125 271 M CB -0.025 32.585 32.600 0.017 0.000 2.053 271 M HN 0.233 nan 8.290 nan 0.000 0.703 272 A N 0.608 123.457 122.820 0.049 0.000 2.251 272 A HA 0.095 4.415 4.320 -0.000 0.000 0.209 272 A C 1.073 178.697 177.584 0.068 0.000 1.187 272 A CA 0.736 52.815 52.037 0.070 0.000 0.823 272 A CB -0.361 18.688 19.000 0.082 0.000 0.846 272 A HN 0.548 nan 8.150 nan 0.000 0.486 273 D N 0.044 120.475 120.400 0.051 0.000 2.149 273 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 273 D C 2.004 178.330 176.300 0.044 0.000 0.972 273 D CA 1.288 55.315 54.000 0.046 0.000 0.835 273 D CB 0.041 40.862 40.800 0.035 0.000 0.966 273 D HN 0.641 nan 8.370 nan 0.000 0.476 274 Q N 0.201 120.026 119.800 0.043 0.000 2.178 274 Q HA 0.141 4.481 4.340 -0.000 0.000 0.197 274 Q C 1.002 177.032 176.000 0.049 0.000 0.998 274 Q CA -0.027 55.800 55.803 0.039 0.000 0.845 274 Q CB 0.363 29.120 28.738 0.032 0.000 0.943 274 Q HN 0.104 nan 8.270 nan 0.000 0.514 275 E N 0.000 120.230 120.200 0.051 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.437 56.400 0.061 0.000 0.976 275 E CB 0.000 29.730 29.700 0.050 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440