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 3gdt_1_B DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFENR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGLDDKGDA LGQQYRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.567 176.600 -0.055 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 3 K CB 0.000 32.517 32.500 0.028 0.000 1.064 4 A N 0.773 123.554 122.820 -0.064 0.000 2.310 4 A HA 0.421 4.742 4.320 0.001 0.000 0.260 4 A C 0.382 177.904 177.584 -0.103 0.000 1.112 4 A CA 0.301 52.286 52.037 -0.087 0.000 0.804 4 A CB -0.134 18.810 19.000 -0.093 0.000 1.081 4 A HN 0.691 nan 8.150 nan 0.000 0.499 5 T N -2.390 112.108 114.554 -0.094 0.000 2.813 5 T HA 0.265 4.616 4.350 0.001 0.000 0.297 5 T C 0.724 175.388 174.700 -0.060 0.000 1.036 5 T CA 0.315 62.385 62.100 -0.050 0.000 1.044 5 T CB 0.014 68.888 68.868 0.010 0.000 0.993 5 T HN 0.412 nan 8.240 nan 0.000 0.535 6 Y N 0.467 120.822 120.300 0.092 0.000 2.224 6 Y HA 0.006 4.557 4.550 0.001 0.000 0.289 6 Y C 2.681 178.533 175.900 -0.080 0.000 1.146 6 Y CA 1.215 59.293 58.100 -0.038 0.000 1.182 6 Y CB -0.688 37.874 38.460 0.170 0.000 0.983 6 Y HN 0.730 nan 8.280 nan 0.000 0.524 7 K N 0.653 121.114 120.400 0.101 0.000 2.026 7 K HA -0.222 4.098 4.320 0.001 0.000 0.208 7 K C 1.818 178.362 176.600 -0.093 0.000 1.048 7 K CA 1.925 58.147 56.287 -0.108 0.000 0.929 7 K CB -0.119 32.099 32.500 -0.470 0.000 0.713 7 K HN 0.372 nan 8.250 nan 0.000 0.439 8 E N -0.030 120.110 120.200 -0.099 0.000 2.077 8 E HA -0.165 4.185 4.350 0.001 0.000 0.193 8 E C 2.143 178.667 176.600 -0.127 0.000 0.989 8 E CA 1.163 57.504 56.400 -0.097 0.000 0.800 8 E CB 0.055 29.701 29.700 -0.089 0.000 0.746 8 E HN 0.274 nan 8.360 nan 0.000 0.452 9 R N 0.401 120.756 120.500 -0.241 0.000 2.115 9 R HA -0.051 4.289 4.340 0.001 0.000 0.230 9 R C 2.303 178.472 176.300 -0.219 0.000 1.111 9 R CA 1.005 56.882 56.100 -0.371 0.000 0.976 9 R CB -0.216 29.547 30.300 -0.895 0.000 0.870 9 R HN 0.095 nan 8.270 nan 0.000 0.445 10 A N 1.244 123.986 122.820 -0.129 0.000 1.930 10 A HA -0.048 4.272 4.320 0.001 0.000 0.217 10 A C 2.306 179.956 177.584 0.111 0.000 1.175 10 A CA 1.520 53.642 52.037 0.141 0.000 0.627 10 A CB -0.482 18.636 19.000 0.196 0.000 0.815 10 A HN 0.370 nan 8.150 nan 0.000 0.443 11 A N -0.608 122.235 122.820 0.038 0.000 2.066 11 A HA 0.044 4.364 4.320 0.001 0.000 0.218 11 A C 2.051 179.652 177.584 0.029 0.000 1.157 11 A CA 2.045 54.101 52.037 0.030 0.000 0.670 11 A CB -0.679 18.321 19.000 -0.000 0.000 0.804 11 A HN 0.767 nan 8.150 nan 0.000 0.453 12 T N -4.702 109.866 114.554 0.024 0.000 3.040 12 T HA 0.230 4.581 4.350 0.001 0.000 0.266 12 T C 0.324 175.032 174.700 0.013 0.000 1.005 12 T CA -0.180 61.920 62.100 0.000 0.000 0.906 12 T CB -0.497 68.344 68.868 -0.045 0.000 1.082 12 T HN 0.447 nan 8.240 nan 0.000 0.531 13 H N 3.477 122.561 119.070 0.024 0.000 2.803 13 H HA 0.281 4.837 4.556 0.001 0.000 0.330 13 H C -0.968 174.393 175.328 0.054 0.000 1.057 13 H CA -1.249 54.836 56.048 0.063 0.000 1.458 13 H CB 1.347 31.214 29.762 0.175 0.000 1.470 13 H HN -0.026 nan 8.280 nan 0.000 0.560 14 P HA -0.091 nan 4.420 nan 0.000 0.223 14 P C 0.070 177.483 177.300 0.188 0.000 1.151 14 P CA 0.506 63.630 63.100 0.040 0.000 0.787 14 P CB 0.478 32.139 31.700 -0.065 0.000 0.788 15 S N 0.487 116.451 115.700 0.441 0.000 2.438 15 S HA 0.352 4.823 4.470 0.001 0.000 0.293 15 S C -1.759 172.948 174.600 0.179 0.000 1.141 15 S CA -1.713 56.663 58.200 0.292 0.000 1.080 15 S CB 1.072 64.432 63.200 0.267 0.000 0.978 15 S HN -0.187 nan 8.310 nan 0.000 0.479 16 P HA -0.082 nan 4.420 nan 0.000 0.218 16 P C 1.364 178.685 177.300 0.035 0.000 1.149 16 P CA 0.626 63.773 63.100 0.077 0.000 0.817 16 P CB 0.111 31.852 31.700 0.068 0.000 0.785 17 V N 0.065 119.986 119.914 0.011 0.000 2.358 17 V HA -0.205 3.915 4.120 0.001 0.000 0.246 17 V C 2.445 178.459 176.094 -0.134 0.000 1.047 17 V CA 2.171 64.443 62.300 -0.046 0.000 1.035 17 V CB -1.701 30.089 31.823 -0.054 0.000 0.658 17 V HN 0.094 nan 8.190 nan 0.000 0.452 18 A N 0.096 122.790 122.820 -0.209 0.000 1.898 18 A HA -0.068 4.253 4.320 0.001 0.000 0.216 18 A C 2.428 179.875 177.584 -0.229 0.000 1.181 18 A CA 1.958 53.730 52.037 -0.441 0.000 0.620 18 A CB -0.765 17.714 19.000 -0.869 0.000 0.819 18 A HN 0.546 nan 8.150 nan 0.000 0.442 19 A N -0.038 122.775 122.820 -0.011 0.000 1.877 19 A HA -0.196 4.124 4.320 0.001 0.000 0.216 19 A C 2.130 179.778 177.584 0.107 0.000 1.186 19 A CA 2.131 54.262 52.037 0.157 0.000 0.620 19 A CB -0.490 18.599 19.000 0.149 0.000 0.822 19 A HN 0.564 nan 8.150 nan 0.000 0.443 20 K N -0.883 119.535 120.400 0.031 0.000 2.057 20 K HA -0.146 4.175 4.320 0.001 0.000 0.207 20 K C 1.894 178.492 176.600 -0.003 0.000 1.049 20 K CA 1.563 57.863 56.287 0.022 0.000 0.931 20 K CB -0.294 32.208 32.500 0.003 0.000 0.714 20 K HN 0.318 nan 8.250 nan 0.000 0.440 21 L N 0.437 121.602 121.223 -0.098 0.000 2.017 21 L HA -0.079 4.262 4.340 0.001 0.000 0.208 21 L C 1.865 178.656 176.870 -0.132 0.000 1.073 21 L CA 1.659 56.396 54.840 -0.172 0.000 0.745 21 L CB -0.615 41.238 42.059 -0.344 0.000 0.894 21 L HN 0.133 nan 8.230 nan 0.000 0.432 22 F N 0.266 120.179 119.950 -0.061 0.000 2.161 22 F HA -0.197 4.331 4.527 0.001 0.000 0.300 22 F C 2.325 178.165 175.800 0.067 0.000 1.089 22 F CA 1.756 59.743 58.000 -0.021 0.000 1.282 22 F CB -1.103 37.920 39.000 0.039 0.000 1.010 22 F HN 0.285 nan 8.300 nan 0.000 0.485 23 N N 0.061 118.915 118.700 0.256 0.000 2.188 23 N HA -0.117 4.623 4.740 0.001 0.000 0.184 23 N C 1.934 177.552 175.510 0.179 0.000 1.018 23 N CA 0.916 54.099 53.050 0.221 0.000 0.858 23 N CB -0.146 38.434 38.487 0.156 0.000 0.989 23 N HN 0.169 nan 8.380 nan 0.000 0.426 24 I N 0.735 121.368 120.570 0.104 0.000 2.226 24 I HA -0.278 3.892 4.170 0.001 0.000 0.245 24 I C 2.043 178.189 176.117 0.048 0.000 1.100 24 I CA 1.147 62.484 61.300 0.062 0.000 1.374 24 I CB -0.153 37.870 38.000 0.038 0.000 1.057 24 I HN 0.199 nan 8.210 nan 0.000 0.413 25 M N -0.547 119.083 119.600 0.049 0.000 2.108 25 M HA -0.265 4.216 4.480 0.001 0.000 0.261 25 M C 2.450 178.852 176.300 0.171 0.000 1.066 25 M CA 1.949 57.271 55.300 0.036 0.000 1.107 25 M CB -0.761 31.742 32.600 -0.162 0.000 1.356 25 M HN 0.265 nan 8.290 nan 0.000 0.406 26 H N 0.468 119.678 119.070 0.233 0.000 2.326 26 H HA -0.095 4.462 4.556 0.001 0.000 0.301 26 H C 1.760 177.148 175.328 0.099 0.000 1.081 26 H CA 2.101 58.338 56.048 0.315 0.000 1.334 26 H CB 0.012 29.959 29.762 0.310 0.000 1.385 26 H HN 0.390 nan 8.280 nan 0.000 0.504 27 E N 0.023 120.197 120.200 -0.043 0.000 2.110 27 E HA -0.123 4.227 4.350 0.001 0.000 0.193 27 E C 1.619 178.110 176.600 -0.181 0.000 0.988 27 E CA 1.190 57.512 56.400 -0.130 0.000 0.804 27 E CB 0.112 29.819 29.700 0.011 0.000 0.745 27 E HN 0.484 nan 8.360 nan 0.000 0.458 28 K N 0.111 120.407 120.400 -0.174 0.000 2.374 28 K HA 0.088 4.408 4.320 0.001 0.000 0.196 28 K C -0.286 176.075 176.600 -0.398 0.000 1.023 28 K CA 0.004 56.171 56.287 -0.200 0.000 1.103 28 K CB 0.570 33.013 32.500 -0.095 0.000 0.848 28 K HN 0.017 nan 8.250 nan 0.000 0.528 29 Q N 0.875 120.263 119.800 -0.687 0.000 2.452 29 Q HA -0.184 4.156 4.340 0.001 0.000 0.318 29 Q C -0.651 174.641 176.000 -1.181 0.000 1.386 29 Q CA 0.753 55.587 55.803 -1.615 0.000 0.872 29 Q CB -1.706 26.237 28.738 -1.325 0.000 1.151 29 Q HN 0.227 nan 8.270 nan 0.000 0.417 30 T N -0.072 114.177 114.554 -0.508 0.000 2.933 30 T HA 0.529 4.880 4.350 0.001 0.000 0.305 30 T C -0.433 174.367 174.700 0.167 0.000 1.092 30 T CA -0.356 61.737 62.100 -0.011 0.000 1.008 30 T CB 0.906 69.742 68.868 -0.054 0.000 1.102 30 T HN 0.393 nan 8.240 nan 0.000 0.469 31 N N 3.680 122.526 118.700 0.243 0.000 2.365 31 N HA 0.241 4.981 4.740 0.001 0.000 0.257 31 N C -0.595 174.960 175.510 0.074 0.000 1.287 31 N CA -0.502 52.598 53.050 0.084 0.000 0.882 31 N CB 0.121 38.672 38.487 0.107 0.000 1.250 31 N HN 0.389 nan 8.380 nan 0.000 0.507 32 L N 0.758 122.025 121.223 0.073 0.000 2.292 32 L HA 0.549 4.889 4.340 0.001 0.000 0.284 32 L C -0.670 176.198 176.870 -0.002 0.000 1.065 32 L CA -0.890 53.980 54.840 0.050 0.000 0.806 32 L CB 1.085 43.182 42.059 0.065 0.000 1.175 32 L HN 0.367 nan 8.230 nan 0.000 0.431 33 C N 5.572 124.868 119.300 -0.005 0.000 2.345 33 C HA 0.883 5.344 4.460 0.001 0.000 0.323 33 C C 0.289 175.255 174.990 -0.040 0.000 1.276 33 C CA -0.454 58.557 59.018 -0.011 0.000 1.543 33 C CB -0.041 27.725 27.740 0.043 0.000 2.211 33 C HN 1.066 nan 8.230 nan 0.000 0.493 34 A N 4.761 127.534 122.820 -0.078 0.000 2.276 34 A HA 0.607 4.927 4.320 0.001 0.000 0.300 34 A C 0.187 177.746 177.584 -0.042 0.000 1.235 34 A CA 0.025 52.008 52.037 -0.089 0.000 0.867 34 A CB 0.587 19.500 19.000 -0.144 0.000 1.137 34 A HN 1.185 nan 8.150 nan 0.000 0.527 35 S N 3.559 119.258 115.700 -0.002 0.000 2.434 35 S HA 0.551 5.021 4.470 0.001 0.000 0.318 35 S C -0.571 174.086 174.600 0.096 0.000 1.062 35 S CA -0.511 57.734 58.200 0.075 0.000 1.116 35 S CB -0.602 62.650 63.200 0.086 0.000 0.977 35 S HN 0.552 nan 8.310 nan 0.000 0.480 36 L N 5.198 126.474 121.223 0.088 0.000 2.296 36 L HA 0.533 4.873 4.340 0.001 0.000 0.286 36 L C -0.403 176.473 176.870 0.011 0.000 1.023 36 L CA -0.713 54.120 54.840 -0.012 0.000 0.812 36 L CB 1.429 43.378 42.059 -0.184 0.000 1.223 36 L HN 0.630 nan 8.230 nan 0.000 0.421 37 D N 3.309 123.661 120.400 -0.080 0.000 2.517 37 D HA 0.280 4.920 4.640 0.001 0.000 0.301 37 D C -0.365 175.917 176.300 -0.031 0.000 1.202 37 D CA -0.286 53.608 54.000 -0.176 0.000 0.910 37 D CB 0.884 41.442 40.800 -0.403 0.000 1.021 37 D HN 0.196 nan 8.370 nan 0.000 0.499 38 V N -1.137 118.753 119.914 -0.040 0.000 2.850 38 V HA 0.575 4.695 4.120 0.001 0.000 0.315 38 V C 1.160 177.253 176.094 -0.001 0.000 1.064 38 V CA -0.974 61.313 62.300 -0.022 0.000 0.979 38 V CB 1.982 33.743 31.823 -0.103 0.000 1.039 38 V HN -0.007 nan 8.190 nan 0.000 0.452 39 R N 0.996 121.503 120.500 0.011 0.000 2.119 39 R HA 0.130 4.470 4.340 0.001 0.000 0.222 39 R C 1.154 177.469 176.300 0.025 0.000 1.088 39 R CA 1.261 57.374 56.100 0.022 0.000 0.984 39 R CB -0.440 29.874 30.300 0.022 0.000 0.884 39 R HN 1.063 nan 8.270 nan 0.000 0.447 40 T N -4.288 110.271 114.554 0.008 0.000 2.885 40 T HA 0.262 4.613 4.350 0.001 0.000 0.285 40 T C 0.918 175.612 174.700 -0.009 0.000 1.019 40 T CA -0.741 61.363 62.100 0.006 0.000 1.010 40 T CB 2.047 70.914 68.868 -0.001 0.000 1.022 40 T HN -0.092 nan 8.240 nan 0.000 0.466 41 T N 1.096 115.646 114.554 -0.008 0.000 2.833 41 T HA -0.085 4.265 4.350 0.001 0.000 0.269 41 T C 1.793 176.467 174.700 -0.043 0.000 1.054 41 T CA 1.476 63.557 62.100 -0.031 0.000 1.135 41 T CB -0.265 68.570 68.868 -0.056 0.000 0.869 41 T HN 0.756 nan 8.240 nan 0.000 0.466 42 K N 1.099 121.477 120.400 -0.036 0.000 2.002 42 K HA -0.181 4.139 4.320 0.001 0.000 0.209 42 K C 2.368 178.941 176.600 -0.045 0.000 1.048 42 K CA 1.796 58.061 56.287 -0.036 0.000 0.930 42 K CB -0.130 32.354 32.500 -0.027 0.000 0.714 42 K HN 0.417 nan 8.250 nan 0.000 0.438 43 E N 0.396 120.566 120.200 -0.050 0.000 2.077 43 E HA -0.215 4.135 4.350 0.001 0.000 0.193 43 E C 2.112 178.641 176.600 -0.119 0.000 0.989 43 E CA 0.994 57.349 56.400 -0.076 0.000 0.800 43 E CB -0.115 29.542 29.700 -0.072 0.000 0.746 43 E HN 0.272 nan 8.360 nan 0.000 0.452 44 L N 1.001 122.160 121.223 -0.108 0.000 1.989 44 L HA -0.195 4.146 4.340 0.001 0.000 0.211 44 L C 2.169 178.980 176.870 -0.098 0.000 1.071 44 L CA 1.752 56.519 54.840 -0.122 0.000 0.749 44 L CB -0.573 41.443 42.059 -0.071 0.000 0.890 44 L HN 0.268 nan 8.230 nan 0.000 0.431 45 L N -0.814 120.371 121.223 -0.063 0.000 2.083 45 L HA -0.200 4.140 4.340 0.001 0.000 0.209 45 L C 2.519 179.367 176.870 -0.037 0.000 1.083 45 L CA 1.395 56.214 54.840 -0.035 0.000 0.752 45 L CB -0.666 41.377 42.059 -0.026 0.000 0.899 45 L HN 0.385 nan 8.230 nan 0.000 0.433 46 E N 0.318 120.485 120.200 -0.055 0.000 2.051 46 E HA -0.219 4.131 4.350 0.001 0.000 0.192 46 E C 2.351 178.901 176.600 -0.083 0.000 0.991 46 E CA 1.135 57.503 56.400 -0.053 0.000 0.799 46 E CB -0.187 29.482 29.700 -0.052 0.000 0.748 46 E HN 0.441 nan 8.360 nan 0.000 0.449 47 L N 0.675 121.818 121.223 -0.134 0.000 2.046 47 L HA -0.182 4.159 4.340 0.001 0.000 0.208 47 L C 2.521 179.285 176.870 -0.177 0.000 1.077 47 L CA 0.743 55.472 54.840 -0.184 0.000 0.747 47 L CB -0.402 41.461 42.059 -0.327 0.000 0.896 47 L HN 0.047 nan 8.230 nan 0.000 0.432 48 V N -0.168 119.656 119.914 -0.150 0.000 2.407 48 V HA -0.282 3.839 4.120 0.001 0.000 0.248 48 V C 2.472 178.483 176.094 -0.138 0.000 1.055 48 V CA 1.947 64.159 62.300 -0.147 0.000 1.049 48 V CB -0.431 31.375 31.823 -0.029 0.000 0.662 48 V HN 0.453 nan 8.190 nan 0.000 0.455 49 E N 0.760 120.917 120.200 -0.072 0.000 2.051 49 E HA -0.194 4.156 4.350 0.001 0.000 0.192 49 E C 2.163 178.610 176.600 -0.255 0.000 0.991 49 E CA 1.652 58.005 56.400 -0.077 0.000 0.799 49 E CB -0.427 29.293 29.700 0.033 0.000 0.748 49 E HN 0.522 nan 8.360 nan 0.000 0.449 50 A N 0.160 122.877 122.820 -0.172 0.000 1.902 50 A HA -0.097 4.223 4.320 0.001 0.000 0.217 50 A C 2.176 179.632 177.584 -0.213 0.000 1.181 50 A CA 1.330 53.271 52.037 -0.161 0.000 0.623 50 A CB -0.533 18.409 19.000 -0.097 0.000 0.818 50 A HN 0.340 nan 8.150 nan 0.000 0.443 51 L N -0.860 120.220 121.223 -0.239 0.000 2.446 51 L HA 0.075 4.415 4.340 0.001 0.000 0.219 51 L C 2.656 179.325 176.870 -0.335 0.000 1.116 51 L CA 0.403 55.095 54.840 -0.247 0.000 0.844 51 L CB -0.516 41.403 42.059 -0.233 0.000 0.970 51 L HN 0.463 nan 8.230 nan 0.000 0.457 52 G N 1.759 110.277 108.800 -0.469 0.000 2.574 52 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 52 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 52 G C -0.783 174.001 174.900 -0.194 0.000 1.173 52 G CA 1.025 45.864 45.100 -0.435 0.000 0.772 52 G HN 0.310 nan 8.290 nan 0.000 0.585 53 P HA 0.029 nan 4.420 nan 0.000 0.226 53 P C 1.588 178.863 177.300 -0.041 0.000 1.153 53 P CA 1.007 64.084 63.100 -0.038 0.000 0.777 53 P CB 0.201 31.874 31.700 -0.044 0.000 0.794 54 K N -0.739 119.608 120.400 -0.088 0.000 2.361 54 K HA 0.208 4.529 4.320 0.001 0.000 0.194 54 K C 1.215 177.779 176.600 -0.059 0.000 1.032 54 K CA 0.141 56.389 56.287 -0.064 0.000 1.048 54 K CB 0.140 32.606 32.500 -0.056 0.000 0.842 54 K HN 0.337 nan 8.250 nan 0.000 0.526 55 I N -2.469 118.048 120.570 -0.089 0.000 2.797 55 I HA 0.286 4.456 4.170 0.001 0.000 0.307 55 I C 1.161 177.273 176.117 -0.009 0.000 1.033 55 I CA -1.035 60.211 61.300 -0.089 0.000 1.071 55 I CB 1.924 39.794 38.000 -0.218 0.000 1.255 55 I HN -0.087 nan 8.210 nan 0.000 0.445 56 C N 2.510 121.811 119.300 0.002 0.000 3.019 56 C HA 0.647 5.108 4.460 0.001 0.000 0.295 56 C C 0.051 175.097 174.990 0.093 0.000 1.256 56 C CA -0.226 58.820 59.018 0.047 0.000 1.706 56 C CB -0.459 27.265 27.740 -0.026 0.000 2.153 56 C HN 0.736 nan 8.230 nan 0.000 0.618 57 L N 0.642 121.891 121.223 0.044 0.000 2.505 57 L HA 0.768 5.109 4.340 0.001 0.000 0.259 57 L C -1.555 175.320 176.870 0.007 0.000 0.952 57 L CA -0.619 54.276 54.840 0.091 0.000 0.840 57 L CB 1.990 44.086 42.059 0.061 0.000 1.358 57 L HN 0.204 nan 8.230 nan 0.000 0.409 58 L N 3.879 125.147 121.223 0.074 0.000 2.325 58 L HA 0.575 4.916 4.340 0.001 0.000 0.281 58 L C -0.797 176.125 176.870 0.086 0.000 1.004 58 L CA -0.196 54.630 54.840 -0.023 0.000 0.823 58 L CB 1.266 43.273 42.059 -0.086 0.000 1.236 58 L HN 0.698 nan 8.230 nan 0.000 0.415 59 K N 3.850 124.255 120.400 0.008 0.000 2.264 59 K HA 0.430 4.750 4.320 0.001 0.000 0.277 59 K C -0.368 176.126 176.600 -0.177 0.000 1.067 59 K CA -0.327 55.860 56.287 -0.166 0.000 0.900 59 K CB 0.540 32.882 32.500 -0.262 0.000 1.124 59 K HN 0.837 nan 8.250 nan 0.000 0.469 60 T N 1.087 115.533 114.554 -0.179 0.000 2.874 60 T HA 0.260 4.610 4.350 0.001 0.000 0.281 60 T C -0.197 174.287 174.700 -0.361 0.000 0.994 60 T CA -0.515 61.541 62.100 -0.074 0.000 1.015 60 T CB 0.845 69.793 68.868 0.133 0.000 1.028 60 T HN 0.646 nan 8.240 nan 0.000 0.523 61 H N 0.354 119.382 119.070 -0.070 0.000 2.429 61 H HA 0.346 4.902 4.556 0.001 0.000 0.231 61 H C 1.152 176.415 175.328 -0.108 0.000 1.416 61 H CA -0.481 55.498 56.048 -0.115 0.000 1.443 61 H CB 0.408 30.108 29.762 -0.104 0.000 1.591 61 H HN 0.535 nan 8.280 nan 0.000 0.507 62 V N -1.892 117.967 119.914 -0.093 0.000 2.594 62 V HA -0.177 3.944 4.120 0.001 0.000 0.253 62 V C 1.518 177.408 176.094 -0.340 0.000 1.069 62 V CA 1.706 63.891 62.300 -0.191 0.000 1.082 62 V CB 0.155 31.738 31.823 -0.400 0.000 0.680 62 V HN 0.455 nan 8.190 nan 0.000 0.469 63 D N 1.451 121.619 120.400 -0.386 0.000 2.263 63 D HA -0.056 4.584 4.640 0.001 0.000 0.208 63 D C 1.932 178.194 176.300 -0.064 0.000 0.971 63 D CA 2.031 55.859 54.000 -0.287 0.000 0.867 63 D CB -0.016 40.641 40.800 -0.238 0.000 0.929 63 D HN 0.791 nan 8.370 nan 0.000 0.492 64 I N -2.283 118.274 120.570 -0.021 0.000 3.883 64 I HA 0.131 4.301 4.170 0.001 0.000 0.326 64 I C 0.482 176.629 176.117 0.050 0.000 1.283 64 I CA -0.196 61.114 61.300 0.018 0.000 1.161 64 I CB -0.008 37.997 38.000 0.007 0.000 1.012 64 I HN -0.254 nan 8.210 nan 0.000 0.421 65 L N 2.575 123.847 121.223 0.081 0.000 2.416 65 L HA 0.097 4.437 4.340 0.001 0.000 0.272 65 L C 1.766 178.719 176.870 0.139 0.000 1.161 65 L CA 0.126 55.041 54.840 0.124 0.000 0.845 65 L CB 1.344 43.529 42.059 0.210 0.000 1.119 65 L HN 0.350 nan 8.230 nan 0.000 0.464 66 T N -3.098 111.516 114.554 0.100 0.000 3.067 66 T HA 0.002 4.353 4.350 0.001 0.000 0.257 66 T C 0.453 175.209 174.700 0.093 0.000 1.105 66 T CA 0.412 62.564 62.100 0.087 0.000 1.104 66 T CB -0.147 68.753 68.868 0.054 0.000 0.925 66 T HN 0.704 nan 8.240 nan 0.000 0.498 67 D N 0.112 120.574 120.400 0.102 0.000 2.895 67 D HA 0.225 4.865 4.640 0.001 0.000 0.350 67 D C -0.439 175.913 176.300 0.086 0.000 1.389 67 D CA -0.990 53.054 54.000 0.074 0.000 0.812 67 D CB -1.145 39.668 40.800 0.023 0.000 1.164 67 D HN 0.372 nan 8.370 nan 0.000 0.455 68 F N 2.488 122.463 119.950 0.041 0.000 2.529 68 F HA 0.421 4.949 4.527 0.001 0.000 0.365 68 F C 0.153 175.945 175.800 -0.013 0.000 1.102 68 F CA 0.263 58.290 58.000 0.045 0.000 1.271 68 F CB 0.742 39.861 39.000 0.198 0.000 1.120 68 F HN 0.143 nan 8.300 nan 0.000 0.579 69 S N 6.422 121.524 115.700 -0.997 0.000 2.537 69 S HA 0.305 4.775 4.470 0.001 0.000 0.271 69 S C 0.121 174.185 174.600 -0.894 0.000 1.148 69 S CA -1.055 56.737 58.200 -0.679 0.000 0.868 69 S CB 1.441 64.459 63.200 -0.303 0.000 1.115 69 S HN 0.652 nan 8.310 nan 0.000 0.461 70 M N 1.156 120.454 119.600 -0.502 0.000 2.117 70 M HA -0.006 4.475 4.480 0.001 0.000 0.262 70 M C 1.872 178.002 176.300 -0.283 0.000 1.065 70 M CA 1.776 56.871 55.300 -0.343 0.000 1.114 70 M CB -1.511 31.029 32.600 -0.101 0.000 1.361 70 M HN 0.932 nan 8.290 nan 0.000 0.408 71 E N -0.298 119.770 120.200 -0.220 0.000 2.112 71 E HA -0.009 4.341 4.350 0.001 0.000 0.190 71 E C 1.969 178.462 176.600 -0.179 0.000 0.979 71 E CA 1.322 57.625 56.400 -0.162 0.000 0.814 71 E CB -0.345 29.287 29.700 -0.113 0.000 0.762 71 E HN 0.493 nan 8.360 nan 0.000 0.460 72 G N -1.594 107.072 108.800 -0.224 0.000 2.662 72 G HA2 -0.045 3.916 3.960 0.001 0.000 0.212 72 G HA3 -0.045 3.916 3.960 0.001 0.000 0.212 72 G C 1.337 176.096 174.900 -0.234 0.000 1.141 72 G CA 0.859 45.841 45.100 -0.196 0.000 0.797 72 G HN 0.234 nan 8.290 nan 0.000 0.531 73 T N 0.069 114.400 114.554 -0.371 0.000 3.151 73 T HA 0.062 4.413 4.350 0.001 0.000 0.239 73 T C 2.451 176.930 174.700 -0.370 0.000 0.979 73 T CA 0.612 62.485 62.100 -0.378 0.000 1.194 73 T CB -0.150 68.382 68.868 -0.559 0.000 0.982 73 T HN -0.057 nan 8.240 nan 0.000 0.428 74 V N 2.300 121.909 119.914 -0.508 0.000 2.295 74 V HA -0.144 3.977 4.120 0.001 0.000 0.246 74 V C 2.553 178.503 176.094 -0.240 0.000 1.049 74 V CA 1.752 63.772 62.300 -0.468 0.000 1.024 74 V CB -0.578 30.910 31.823 -0.558 0.000 0.648 74 V HN 0.398 nan 8.190 nan 0.000 0.447 75 K N 0.684 120.968 120.400 -0.193 0.000 1.991 75 K HA -0.172 4.149 4.320 0.001 0.000 0.212 75 K C 0.017 176.564 176.600 -0.088 0.000 1.049 75 K CA 2.105 58.324 56.287 -0.113 0.000 0.932 75 K CB -1.166 31.273 32.500 -0.103 0.000 0.717 75 K HN 0.444 nan 8.250 nan 0.000 0.441 76 P HA -0.157 nan 4.420 nan 0.000 0.219 76 P C 1.491 178.775 177.300 -0.027 0.000 1.150 76 P CA 0.915 63.982 63.100 -0.056 0.000 0.814 76 P CB 0.044 31.709 31.700 -0.059 0.000 0.787 77 L N 0.147 121.341 121.223 -0.048 0.000 2.056 77 L HA -0.080 4.260 4.340 0.001 0.000 0.207 77 L C 2.330 179.216 176.870 0.027 0.000 1.078 77 L CA 1.939 56.786 54.840 0.012 0.000 0.749 77 L CB -1.000 41.030 42.059 -0.048 0.000 0.901 77 L HN -0.219 nan 8.230 nan 0.000 0.433 78 K N -0.533 119.859 120.400 -0.013 0.000 2.097 78 K HA 0.033 4.353 4.320 0.001 0.000 0.205 78 K C 2.073 178.637 176.600 -0.060 0.000 1.050 78 K CA 1.201 57.479 56.287 -0.015 0.000 0.938 78 K CB -0.631 31.873 32.500 0.007 0.000 0.718 78 K HN 0.386 nan 8.250 nan 0.000 0.442 79 A N 1.443 124.234 122.820 -0.049 0.000 1.898 79 A HA -0.092 4.228 4.320 0.001 0.000 0.216 79 A C 2.319 179.858 177.584 -0.074 0.000 1.181 79 A CA 1.097 53.096 52.037 -0.063 0.000 0.620 79 A CB -0.596 18.376 19.000 -0.047 0.000 0.819 79 A HN 0.167 nan 8.150 nan 0.000 0.442 80 L N -0.648 120.573 121.223 -0.002 0.000 2.093 80 L HA -0.148 4.192 4.340 0.001 0.000 0.208 80 L C 2.917 179.730 176.870 -0.095 0.000 1.085 80 L CA 1.435 56.349 54.840 0.122 0.000 0.755 80 L CB -0.412 41.845 42.059 0.329 0.000 0.904 80 L HN 0.516 nan 8.230 nan 0.000 0.435 81 S N -0.197 115.259 115.700 -0.407 0.000 2.368 81 S HA -0.186 4.284 4.470 0.001 0.000 0.225 81 S C 2.086 176.330 174.600 -0.593 0.000 1.030 81 S CA 1.318 58.886 58.200 -1.054 0.000 0.999 81 S CB -0.040 62.817 63.200 -0.571 0.000 0.844 81 S HN 0.435 nan 8.310 nan 0.000 0.459 82 A N 1.164 123.802 122.820 -0.305 0.000 1.897 82 A HA 0.045 4.366 4.320 0.001 0.000 0.215 82 A C 2.141 179.606 177.584 -0.199 0.000 1.181 82 A CA 1.557 53.472 52.037 -0.202 0.000 0.620 82 A CB -0.625 18.294 19.000 -0.135 0.000 0.821 82 A HN 0.623 nan 8.150 nan 0.000 0.443 83 K N -1.810 118.444 120.400 -0.243 0.000 2.057 83 K HA -0.137 4.183 4.320 0.001 0.000 0.206 83 K C 1.150 177.503 176.600 -0.412 0.000 1.050 83 K CA 1.555 57.627 56.287 -0.360 0.000 0.935 83 K CB -0.213 31.979 32.500 -0.513 0.000 0.715 83 K HN 0.521 nan 8.250 nan 0.000 0.439 84 Y N 0.200 120.485 120.300 -0.025 0.000 2.458 84 Y HA 0.167 4.718 4.550 0.001 0.000 0.256 84 Y C -0.062 175.885 175.900 0.078 0.000 1.159 84 Y CA -0.237 57.915 58.100 0.087 0.000 1.261 84 Y CB 0.128 38.762 38.460 0.291 0.000 1.119 84 Y HN 0.184 nan 8.280 nan 0.000 0.524 85 N N 0.985 119.697 118.700 0.019 0.000 2.621 85 N HA -0.213 4.527 4.740 0.001 0.000 0.269 85 N C -1.429 174.147 175.510 0.109 0.000 1.154 85 N CA 0.775 53.822 53.050 -0.004 0.000 0.696 85 N CB -1.438 37.072 38.487 0.038 0.000 0.878 85 N HN 0.350 nan 8.380 nan 0.000 0.550 86 F N -0.832 119.156 119.950 0.062 0.000 2.668 86 F HA 0.728 5.255 4.527 0.001 0.000 0.309 86 F C -0.782 175.048 175.800 0.049 0.000 1.117 86 F CA -1.344 56.682 58.000 0.044 0.000 0.951 86 F CB 0.917 39.946 39.000 0.049 0.000 1.323 86 F HN -0.071 nan 8.300 nan 0.000 0.451 87 L N 2.089 123.495 121.223 0.305 0.000 2.400 87 L HA 0.606 4.947 4.340 0.001 0.000 0.264 87 L C -0.638 176.444 176.870 0.353 0.000 1.061 87 L CA -1.187 53.775 54.840 0.204 0.000 0.799 87 L CB 1.654 43.769 42.059 0.093 0.000 1.240 87 L HN 0.599 nan 8.230 nan 0.000 0.461 88 L N 1.547 122.938 121.223 0.281 0.000 2.307 88 L HA 0.426 4.766 4.340 0.001 0.000 0.284 88 L C -1.057 176.000 176.870 0.311 0.000 1.023 88 L CA -0.323 54.727 54.840 0.349 0.000 0.810 88 L CB 1.695 44.006 42.059 0.420 0.000 1.231 88 L HN 0.332 nan 8.230 nan 0.000 0.423 89 F N 3.606 123.615 119.950 0.097 0.000 2.496 89 F HA 0.441 4.968 4.527 0.001 0.000 0.341 89 F C -0.216 175.570 175.800 -0.023 0.000 1.134 89 F CA -1.283 56.716 58.000 -0.001 0.000 0.968 89 F CB 1.326 40.306 39.000 -0.033 0.000 1.205 89 F HN 0.408 nan 8.300 nan 0.000 0.436 90 E N 3.892 124.082 120.200 -0.016 0.000 2.283 90 E HA 0.186 4.536 4.350 0.001 0.000 0.278 90 E C 0.674 176.956 176.600 -0.531 0.000 1.027 90 E CA 0.046 56.295 56.400 -0.251 0.000 0.843 90 E CB 1.151 30.735 29.700 -0.194 0.000 1.062 90 E HN 0.707 nan 8.360 nan 0.000 0.401 91 N N 3.503 121.784 118.700 -0.699 0.000 2.104 91 N HA -0.219 4.521 4.740 0.001 0.000 0.190 91 N C 0.066 175.306 175.510 -0.451 0.000 1.024 91 N CA 0.815 53.439 53.050 -0.710 0.000 0.853 91 N CB -0.030 37.970 38.487 -0.812 0.000 1.008 91 N HN 0.399 nan 8.380 nan 0.000 0.424 92 R N 1.539 121.772 120.500 -0.445 0.000 3.491 92 R HA -0.138 4.202 4.340 0.001 0.000 0.269 92 R C -0.843 175.058 176.300 -0.666 0.000 0.661 92 R CA 0.716 56.474 56.100 -0.571 0.000 1.041 92 R CB -0.425 29.421 30.300 -0.758 0.000 0.934 92 R HN 0.256 nan 8.270 nan 0.000 0.360 93 K N 6.052 126.190 120.400 -0.437 0.000 2.150 93 K HA 0.083 4.404 4.320 0.001 0.000 0.261 93 K C -0.537 175.937 176.600 -0.210 0.000 1.127 93 K CA -0.275 55.824 56.287 -0.314 0.000 0.989 93 K CB 0.196 32.582 32.500 -0.190 0.000 1.475 93 K HN 0.312 nan 8.250 nan 0.000 0.391 94 F N 1.436 121.373 119.950 -0.021 0.000 2.607 94 F HA -0.028 4.500 4.527 0.001 0.000 0.374 94 F C 1.173 177.035 175.800 0.103 0.000 1.104 94 F CA 0.218 58.231 58.000 0.021 0.000 1.296 94 F CB 0.609 39.582 39.000 -0.044 0.000 1.085 94 F HN 0.492 nan 8.300 nan 0.000 0.584 95 A N 2.395 125.391 122.820 0.294 0.000 3.165 95 A HA 0.372 4.692 4.320 0.001 0.000 0.212 95 A C -0.715 176.960 177.584 0.151 0.000 0.935 95 A CA -0.356 51.818 52.037 0.228 0.000 1.100 95 A CB -0.179 18.945 19.000 0.206 0.000 1.260 95 A HN 0.639 nan 8.150 nan 0.000 0.532 96 D N -0.304 120.185 120.400 0.148 0.000 2.759 96 D HA 0.661 5.302 4.640 0.001 0.000 0.321 96 D C -0.731 175.615 176.300 0.075 0.000 1.267 96 D CA 0.027 54.087 54.000 0.100 0.000 0.933 96 D CB 2.202 43.063 40.800 0.102 0.000 1.431 96 D HN 0.495 nan 8.370 nan 0.000 0.504 97 I N -3.174 117.427 120.570 0.052 0.000 3.457 97 I HA 0.840 5.011 4.170 0.001 0.000 0.307 97 I C 0.913 177.044 176.117 0.024 0.000 1.138 97 I CA -0.365 60.954 61.300 0.032 0.000 0.974 97 I CB 1.373 39.390 38.000 0.028 0.000 1.324 97 I HN 0.600 nan 8.210 nan 0.000 0.485 98 G N 1.970 110.777 108.800 0.012 0.000 2.578 98 G HA2 -0.303 3.657 3.960 0.001 0.000 0.275 98 G HA3 -0.303 3.657 3.960 0.001 0.000 0.275 98 G C 0.355 175.261 174.900 0.010 0.000 1.271 98 G CA 0.631 45.736 45.100 0.009 0.000 0.941 98 G HN 0.890 nan 8.290 nan 0.000 0.564 99 N N -0.152 118.556 118.700 0.013 0.000 2.289 99 N HA -0.092 4.649 4.740 0.001 0.000 0.184 99 N C 2.381 177.908 175.510 0.028 0.000 1.016 99 N CA 1.873 54.933 53.050 0.016 0.000 0.872 99 N CB -0.556 37.940 38.487 0.015 0.000 0.973 99 N HN 0.605 nan 8.380 nan 0.000 0.433 100 T N 0.775 115.351 114.554 0.035 0.000 2.674 100 T HA -0.076 4.274 4.350 0.001 0.000 0.265 100 T C 2.045 176.786 174.700 0.068 0.000 1.039 100 T CA 0.825 62.957 62.100 0.053 0.000 1.150 100 T CB -0.404 68.497 68.868 0.056 0.000 0.864 100 T HN 0.000 nan 8.240 nan 0.000 0.427 101 V N 1.083 121.029 119.914 0.053 0.000 2.515 101 V HA -0.109 4.011 4.120 0.001 0.000 0.250 101 V C 2.322 178.403 176.094 -0.022 0.000 1.058 101 V CA 1.622 63.944 62.300 0.036 0.000 1.064 101 V CB -0.377 31.451 31.823 0.008 0.000 0.675 101 V HN 0.443 nan 8.190 nan 0.000 0.461 102 K N -0.417 119.983 120.400 -0.000 0.000 2.026 102 K HA -0.116 4.205 4.320 0.001 0.000 0.208 102 K C 2.009 178.634 176.600 0.042 0.000 1.048 102 K CA 1.601 57.899 56.287 0.018 0.000 0.929 102 K CB -0.245 32.261 32.500 0.010 0.000 0.713 102 K HN 0.400 nan 8.250 nan 0.000 0.439 103 L N 0.915 122.166 121.223 0.047 0.000 2.217 103 L HA -0.147 4.193 4.340 0.001 0.000 0.211 103 L C 2.316 179.249 176.870 0.105 0.000 1.107 103 L CA 0.948 55.823 54.840 0.058 0.000 0.783 103 L CB -0.249 41.841 42.059 0.052 0.000 0.919 103 L HN 0.233 nan 8.230 nan 0.000 0.442 104 Q N -1.192 118.698 119.800 0.149 0.000 2.224 104 Q HA -0.225 4.115 4.340 0.001 0.000 0.203 104 Q C 1.863 178.092 176.000 0.382 0.000 0.970 104 Q CA 1.494 57.459 55.803 0.270 0.000 0.865 104 Q CB -0.051 28.901 28.738 0.357 0.000 0.922 104 Q HN 0.466 nan 8.270 nan 0.000 0.445 105 Y N 0.285 120.580 120.300 -0.009 0.000 2.347 105 Y HA -0.047 4.503 4.550 0.001 0.000 0.294 105 Y C 2.337 178.216 175.900 -0.035 0.000 1.117 105 Y CA 1.165 59.173 58.100 -0.153 0.000 1.184 105 Y CB -0.079 38.003 38.460 -0.630 0.000 1.047 105 Y HN 0.087 nan 8.280 nan 0.000 0.546 106 S N -0.125 115.508 115.700 -0.112 0.000 2.456 106 S HA 0.437 4.908 4.470 0.001 0.000 0.224 106 S C 1.178 175.749 174.600 -0.049 0.000 1.035 106 S CA 0.156 58.242 58.200 -0.189 0.000 0.940 106 S CB -0.373 62.745 63.200 -0.136 0.000 0.799 106 S HN 0.394 nan 8.310 nan 0.000 0.508 107 A N 1.039 123.874 122.820 0.025 0.000 3.791 107 A HA 0.853 5.174 4.320 0.001 0.000 0.159 107 A C 1.105 178.744 177.584 0.092 0.000 1.359 107 A CA -0.213 51.856 52.037 0.053 0.000 0.899 107 A CB -0.529 18.496 19.000 0.042 0.000 1.642 107 A HN 1.684 nan 8.150 nan 0.000 0.612 108 G N -2.491 106.351 108.800 0.071 0.000 2.698 108 G HA2 -0.034 3.927 3.960 0.001 0.000 0.233 108 G HA3 -0.034 3.927 3.960 0.001 0.000 0.233 108 G C 0.622 175.529 174.900 0.013 0.000 1.352 108 G CA 0.184 45.318 45.100 0.056 0.000 0.879 108 G HN 1.412 nan 8.290 nan 0.000 0.567 109 V N -0.233 119.611 119.914 -0.116 0.000 2.591 109 V HA -0.023 4.098 4.120 0.001 0.000 0.249 109 V C 2.334 178.358 176.094 -0.117 0.000 1.053 109 V CA 2.619 64.803 62.300 -0.193 0.000 1.068 109 V CB -0.768 30.801 31.823 -0.424 0.000 0.689 109 V HN 0.585 nan 8.190 nan 0.000 0.462 110 Y N 0.130 120.470 120.300 0.067 0.000 2.395 110 Y HA 0.131 4.682 4.550 0.001 0.000 0.293 110 Y C 1.489 177.612 175.900 0.372 0.000 1.123 110 Y CA -0.308 57.812 58.100 0.034 0.000 1.227 110 Y CB -0.486 37.875 38.460 -0.166 0.000 1.012 110 Y HN 0.153 nan 8.280 nan 0.000 0.552 111 R N 0.516 121.222 120.500 0.344 0.000 3.184 111 R HA -0.258 4.082 4.340 0.001 0.000 0.242 111 R C 0.840 177.256 176.300 0.194 0.000 0.907 111 R CA 0.570 56.812 56.100 0.236 0.000 0.618 111 R CB -2.282 28.157 30.300 0.231 0.000 1.016 111 R HN 0.473 nan 8.270 nan 0.000 0.469 112 I N 0.222 120.834 120.570 0.070 0.000 2.145 112 I HA -0.369 3.801 4.170 0.001 0.000 0.244 112 I C 2.617 178.313 176.117 -0.701 0.000 1.075 112 I CA 1.999 63.057 61.300 -0.403 0.000 1.332 112 I CB -0.351 37.617 38.000 -0.054 0.000 1.033 112 I HN 0.571 nan 8.210 nan 0.000 0.410 113 A N 0.041 122.446 122.820 -0.693 0.000 2.076 113 A HA -0.223 4.098 4.320 0.001 0.000 0.220 113 A C 2.157 179.509 177.584 -0.387 0.000 1.160 113 A CA 1.615 53.144 52.037 -0.847 0.000 0.653 113 A CB -0.589 17.586 19.000 -1.375 0.000 0.801 113 A HN 0.512 nan 8.150 nan 0.000 0.455 114 E N -1.188 118.869 120.200 -0.237 0.000 2.208 114 E HA -0.123 4.228 4.350 0.001 0.000 0.193 114 E C 1.577 178.257 176.600 0.133 0.000 0.988 114 E CA 1.199 57.600 56.400 0.003 0.000 0.828 114 E CB -0.098 29.698 29.700 0.160 0.000 0.763 114 E HN 1.072 nan 8.360 nan 0.000 0.478 115 W N -1.281 120.050 121.300 0.052 0.000 2.701 115 W HA 0.495 5.155 4.660 0.001 0.000 0.254 115 W C 0.131 176.709 176.519 0.099 0.000 1.017 115 W CA -0.257 57.133 57.345 0.075 0.000 1.326 115 W CB -0.014 29.505 29.460 0.099 0.000 0.881 115 W HN -0.199 nan 8.180 nan 0.000 0.647 116 A N 3.050 125.603 122.820 -0.444 0.000 2.347 116 A HA 0.204 4.525 4.320 0.001 0.000 0.287 116 A C 1.048 178.619 177.584 -0.023 0.000 1.199 116 A CA 0.090 51.974 52.037 -0.255 0.000 0.851 116 A CB 0.240 18.911 19.000 -0.548 0.000 1.118 116 A HN 0.163 nan 8.150 nan 0.000 0.525 117 D N 1.865 122.306 120.400 0.068 0.000 2.144 117 D HA -0.053 4.587 4.640 0.001 0.000 0.199 117 D C 0.361 176.678 176.300 0.028 0.000 0.984 117 D CA 1.597 55.630 54.000 0.056 0.000 0.834 117 D CB 0.187 41.020 40.800 0.054 0.000 0.955 117 D HN 0.592 nan 8.370 nan 0.000 0.465 118 I N 0.151 120.740 120.570 0.032 0.000 2.608 118 I HA 0.172 4.342 4.170 0.001 0.000 0.295 118 I C 0.063 176.236 176.117 0.093 0.000 1.049 118 I CA -0.445 60.822 61.300 -0.055 0.000 1.063 118 I CB 2.431 40.286 38.000 -0.241 0.000 1.248 118 I HN -0.144 nan 8.210 nan 0.000 0.424 119 T N 0.899 115.457 114.554 0.008 0.000 2.804 119 T HA 0.674 5.024 4.350 0.001 0.000 0.290 119 T C -1.040 173.691 174.700 0.052 0.000 1.099 119 T CA -0.955 61.244 62.100 0.165 0.000 1.011 119 T CB 2.045 71.005 68.868 0.153 0.000 1.291 119 T HN 0.620 nan 8.240 nan 0.000 0.523 120 N N -0.644 118.149 118.700 0.155 0.000 2.284 120 N HA 0.724 5.464 4.740 0.001 0.000 0.289 120 N C -1.603 173.928 175.510 0.034 0.000 1.179 120 N CA -0.992 52.076 53.050 0.030 0.000 0.774 120 N CB 1.795 40.332 38.487 0.084 0.000 1.548 120 N HN 1.146 nan 8.380 nan 0.000 0.473 121 A N 0.083 122.881 122.820 -0.038 0.000 2.475 121 A HA 0.537 4.857 4.320 0.001 0.000 0.301 121 A C -1.272 176.288 177.584 -0.039 0.000 1.059 121 A CA -0.715 51.325 52.037 0.005 0.000 0.710 121 A CB 0.961 19.989 19.000 0.047 0.000 1.288 121 A HN 0.738 nan 8.150 nan 0.000 0.408 122 H N 0.780 119.905 119.070 0.093 0.000 2.610 122 H HA 0.273 4.829 4.556 0.001 0.000 0.336 122 H C 1.456 176.843 175.328 0.098 0.000 1.087 122 H CA 1.057 57.177 56.048 0.119 0.000 1.405 122 H CB 1.668 31.505 29.762 0.124 0.000 1.460 122 H HN 0.850 nan 8.280 nan 0.000 0.538 123 G N 2.426 111.351 108.800 0.208 0.000 2.712 123 G HA2 -0.131 3.829 3.960 0.001 0.000 0.212 123 G HA3 -0.131 3.829 3.960 0.001 0.000 0.212 123 G C 1.634 176.543 174.900 0.016 0.000 1.142 123 G CA 0.287 45.400 45.100 0.023 0.000 0.789 123 G HN 0.508 nan 8.290 nan 0.000 0.535 124 V N 1.722 121.749 119.914 0.188 0.000 2.453 124 V HA -0.223 3.898 4.120 0.001 0.000 0.252 124 V C 2.953 179.107 176.094 0.099 0.000 1.068 124 V CA 2.363 64.787 62.300 0.206 0.000 1.070 124 V CB -0.145 31.851 31.823 0.287 0.000 0.664 124 V HN 0.371 nan 8.190 nan 0.000 0.461 125 V N -1.210 118.758 119.914 0.090 0.000 3.380 125 V HA 0.534 4.654 4.120 0.001 0.000 0.268 125 V C 1.054 177.171 176.094 0.038 0.000 1.168 125 V CA 0.640 62.977 62.300 0.062 0.000 1.156 125 V CB -1.395 30.470 31.823 0.071 0.000 0.785 125 V HN 1.227 nan 8.190 nan 0.000 0.487 126 G N 0.676 109.489 108.800 0.022 0.000 2.661 126 G HA2 -0.100 3.861 3.960 0.001 0.000 0.685 126 G HA3 -0.100 3.861 3.960 0.001 0.000 0.685 126 G C -1.388 173.518 174.900 0.010 0.000 1.298 126 G CA -0.206 44.897 45.100 0.006 0.000 0.855 126 G HN 0.281 nan 8.290 nan 0.000 0.560 127 P HA -0.073 nan 4.420 nan 0.000 0.226 127 P C 1.817 179.129 177.300 0.020 0.000 1.146 127 P CA 1.844 64.953 63.100 0.015 0.000 0.773 127 P CB -0.332 31.378 31.700 0.016 0.000 0.772 128 G N 0.535 109.346 108.800 0.017 0.000 2.470 128 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 128 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 128 G C 1.506 176.414 174.900 0.013 0.000 1.121 128 G CA 0.160 45.269 45.100 0.014 0.000 0.766 128 G HN 0.339 nan 8.290 nan 0.000 0.553 129 I N 0.139 120.722 120.570 0.022 0.000 2.439 129 I HA -0.089 4.082 4.170 0.001 0.000 0.251 129 I C 2.553 178.680 176.117 0.017 0.000 1.139 129 I CA 0.578 61.889 61.300 0.018 0.000 1.438 129 I CB 0.160 38.186 38.000 0.044 0.000 1.085 129 I HN 0.061 nan 8.210 nan 0.000 0.427 130 V N 0.883 120.824 119.914 0.046 0.000 2.270 130 V HA -0.245 3.876 4.120 0.001 0.000 0.245 130 V C 2.674 178.821 176.094 0.088 0.000 1.043 130 V CA 2.049 64.418 62.300 0.117 0.000 1.014 130 V CB -0.921 30.970 31.823 0.113 0.000 0.645 130 V HN 0.647 nan 8.190 nan 0.000 0.447 131 S N 0.934 116.648 115.700 0.024 0.000 2.382 131 S HA -0.095 4.376 4.470 0.001 0.000 0.228 131 S C 2.076 176.636 174.600 -0.067 0.000 1.027 131 S CA 1.406 59.588 58.200 -0.031 0.000 0.991 131 S CB -0.931 62.259 63.200 -0.015 0.000 0.823 131 S HN 0.544 nan 8.310 nan 0.000 0.469 132 G N 2.010 110.784 108.800 -0.043 0.000 2.404 132 G HA2 0.004 3.965 3.960 0.001 0.000 0.215 132 G HA3 0.004 3.965 3.960 0.001 0.000 0.215 132 G C 1.467 176.319 174.900 -0.080 0.000 1.174 132 G CA 0.808 45.876 45.100 -0.053 0.000 0.780 132 G HN 0.492 nan 8.290 nan 0.000 0.537 133 L N 0.224 121.386 121.223 -0.101 0.000 2.083 133 L HA -0.037 4.304 4.340 0.001 0.000 0.209 133 L C 2.811 179.582 176.870 -0.165 0.000 1.083 133 L CA 1.373 56.119 54.840 -0.157 0.000 0.752 133 L CB -0.303 41.604 42.059 -0.253 0.000 0.899 133 L HN 0.239 nan 8.230 nan 0.000 0.433 134 K N -0.020 120.126 120.400 -0.423 0.000 2.026 134 K HA -0.231 4.089 4.320 0.001 0.000 0.208 134 K C 2.172 178.514 176.600 -0.429 0.000 1.048 134 K CA 1.475 57.183 56.287 -0.965 0.000 0.929 134 K CB -0.045 31.941 32.500 -0.857 0.000 0.713 134 K HN 0.304 nan 8.250 nan 0.000 0.439 135 Q N -0.229 119.431 119.800 -0.233 0.000 2.061 135 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 135 Q C 2.122 178.072 176.000 -0.084 0.000 0.984 135 Q CA 1.728 57.451 55.803 -0.132 0.000 0.846 135 Q CB -0.186 28.502 28.738 -0.084 0.000 0.902 135 Q HN 0.464 nan 8.270 nan 0.000 0.421 136 A N 0.896 123.695 122.820 -0.035 0.000 1.908 136 A HA -0.170 4.151 4.320 0.001 0.000 0.218 136 A C 2.286 179.869 177.584 -0.002 0.000 1.181 136 A CA 1.808 53.853 52.037 0.013 0.000 0.627 136 A CB -0.798 18.277 19.000 0.126 0.000 0.818 136 A HN 0.451 nan 8.150 nan 0.000 0.445 137 A N -0.013 122.852 122.820 0.074 0.000 1.908 137 A HA -0.218 4.102 4.320 0.001 0.000 0.218 137 A C 1.897 179.463 177.584 -0.030 0.000 1.181 137 A CA 1.769 53.842 52.037 0.060 0.000 0.627 137 A CB -0.611 18.472 19.000 0.139 0.000 0.818 137 A HN 0.670 nan 8.150 nan 0.000 0.445 138 E N -0.307 119.850 120.200 -0.072 0.000 2.150 138 E HA -0.182 4.169 4.350 0.001 0.000 0.193 138 E C 1.891 178.463 176.600 -0.046 0.000 0.985 138 E CA 1.301 57.664 56.400 -0.062 0.000 0.814 138 E CB -0.167 29.482 29.700 -0.084 0.000 0.752 138 E HN 0.775 nan 8.360 nan 0.000 0.466 139 E N 0.395 120.566 120.200 -0.049 0.000 2.170 139 E HA -0.073 4.277 4.350 0.001 0.000 0.191 139 E C 2.134 178.709 176.600 -0.042 0.000 0.981 139 E CA 0.591 56.967 56.400 -0.040 0.000 0.830 139 E CB 0.252 29.929 29.700 -0.038 0.000 0.775 139 E HN 0.049 nan 8.360 nan 0.000 0.470 140 V N 0.399 120.278 119.914 -0.059 0.000 2.407 140 V HA -0.060 4.061 4.120 0.001 0.000 0.245 140 V C 1.240 177.308 176.094 -0.044 0.000 1.041 140 V CA 1.386 63.645 62.300 -0.068 0.000 1.040 140 V CB 0.361 32.102 31.823 -0.136 0.000 0.671 140 V HN 0.191 nan 8.190 nan 0.000 0.455 141 T N -1.297 113.235 114.554 -0.036 0.000 2.894 141 T HA 0.305 4.655 4.350 0.001 0.000 0.309 141 T C 0.514 175.212 174.700 -0.004 0.000 1.208 141 T CA -0.386 61.705 62.100 -0.014 0.000 1.016 141 T CB 2.010 70.874 68.868 -0.008 0.000 1.192 141 T HN 0.364 nan 8.240 nan 0.000 0.491 142 K N 1.245 121.647 120.400 0.003 0.000 2.296 142 K HA 0.175 4.495 4.320 0.001 0.000 0.200 142 K C 0.240 176.849 176.600 0.016 0.000 1.048 142 K CA 0.203 56.494 56.287 0.007 0.000 0.966 142 K CB 0.136 32.639 32.500 0.006 0.000 0.754 142 K HN 0.373 nan 8.250 nan 0.000 0.466 143 E N 3.365 123.577 120.200 0.020 0.000 2.413 143 E HA 0.096 4.446 4.350 0.001 0.000 0.263 143 E C -2.122 174.503 176.600 0.042 0.000 1.015 143 E CA -2.263 54.155 56.400 0.029 0.000 0.916 143 E CB 0.217 29.937 29.700 0.033 0.000 0.947 143 E HN 0.258 nan 8.360 nan 0.000 0.440 144 P HA 0.134 nan 4.420 nan 0.000 0.272 144 P C -0.233 177.122 177.300 0.093 0.000 1.223 144 P CA -0.093 63.050 63.100 0.071 0.000 0.784 144 P CB 0.900 32.637 31.700 0.061 0.000 0.923 145 R N 0.540 121.134 120.500 0.156 0.000 2.795 145 R HA 0.756 5.097 4.340 0.001 0.000 0.275 145 R C -0.018 176.405 176.300 0.205 0.000 0.981 145 R CA -0.688 55.535 56.100 0.204 0.000 0.917 145 R CB 2.504 32.998 30.300 0.324 0.000 1.202 145 R HN 0.731 nan 8.270 nan 0.000 0.469 146 G N 0.672 109.464 108.800 -0.014 0.000 2.574 146 G HA2 0.605 4.566 3.960 0.001 0.000 0.299 146 G HA3 0.605 4.566 3.960 0.001 0.000 0.299 146 G C -1.877 172.675 174.900 -0.580 0.000 1.298 146 G CA -0.395 44.522 45.100 -0.305 0.000 0.952 146 G HN 0.314 nan 8.290 nan 0.000 0.477 147 L N 0.462 121.162 121.223 -0.871 0.000 2.386 147 L HA 0.751 5.092 4.340 0.001 0.000 0.271 147 L C -1.030 175.522 176.870 -0.531 0.000 0.993 147 L CA -0.760 53.631 54.840 -0.749 0.000 0.819 147 L CB 1.852 43.277 42.059 -1.056 0.000 1.294 147 L HN 0.437 nan 8.230 nan 0.000 0.414 148 L N 5.025 125.996 121.223 -0.420 0.000 2.329 148 L HA 0.552 4.892 4.340 0.001 0.000 0.279 148 L C -0.482 176.229 176.870 -0.265 0.000 1.014 148 L CA -0.710 53.896 54.840 -0.391 0.000 0.814 148 L CB 1.811 43.634 42.059 -0.393 0.000 1.257 148 L HN 0.527 nan 8.230 nan 0.000 0.424 149 M N 3.770 123.222 119.600 -0.246 0.000 2.264 149 M HA 0.330 4.810 4.480 0.001 0.000 0.352 149 M C -0.272 176.075 176.300 0.078 0.000 1.173 149 M CA -0.520 54.750 55.300 -0.050 0.000 1.075 149 M CB 1.398 34.018 32.600 0.033 0.000 1.621 149 M HN 0.419 nan 8.290 nan 0.000 0.457 150 L N 2.861 124.106 121.223 0.038 0.000 2.395 150 L HA 0.188 4.528 4.340 0.001 0.000 0.268 150 L C 1.387 178.345 176.870 0.146 0.000 1.223 150 L CA -0.308 54.566 54.840 0.057 0.000 1.093 150 L CB -0.189 41.824 42.059 -0.077 0.000 1.349 150 L HN 0.922 nan 8.230 nan 0.000 0.427 151 A N 2.516 125.398 122.820 0.102 0.000 1.929 151 A HA 0.017 4.337 4.320 0.001 0.000 0.216 151 A C 0.791 178.406 177.584 0.052 0.000 1.176 151 A CA 0.924 52.955 52.037 -0.011 0.000 0.628 151 A CB 0.101 18.886 19.000 -0.359 0.000 0.816 151 A HN 0.602 nan 8.150 nan 0.000 0.444 152 E N -0.240 119.987 120.200 0.046 0.000 2.283 152 E HA 0.500 4.850 4.350 0.001 0.000 0.258 152 E C -1.541 175.094 176.600 0.058 0.000 0.893 152 E CA -0.365 56.063 56.400 0.047 0.000 0.798 152 E CB 1.644 31.352 29.700 0.013 0.000 1.242 152 E HN 0.316 nan 8.360 nan 0.000 0.414 153 L N 1.357 122.614 121.223 0.057 0.000 2.399 153 L HA 0.280 4.620 4.340 0.001 0.000 0.265 153 L C 1.323 178.218 176.870 0.042 0.000 1.089 153 L CA -0.208 54.665 54.840 0.056 0.000 0.802 153 L CB 1.144 43.236 42.059 0.056 0.000 1.180 153 L HN 0.575 nan 8.230 nan 0.000 0.454 154 S N -1.576 114.154 115.700 0.051 0.000 2.524 154 S HA 0.052 4.522 4.470 0.001 0.000 0.215 154 S C 0.640 175.262 174.600 0.036 0.000 0.986 154 S CA -0.717 57.514 58.200 0.050 0.000 0.911 154 S CB -0.480 62.769 63.200 0.081 0.000 0.805 154 S HN 0.715 nan 8.310 nan 0.000 0.501 155 C N 2.565 121.882 119.300 0.029 0.000 2.676 155 C HA 0.471 4.931 4.460 0.001 0.000 0.416 155 C C 0.577 175.564 174.990 -0.004 0.000 1.299 155 C CA -1.469 57.558 59.018 0.015 0.000 2.048 155 C CB -0.631 27.117 27.740 0.013 0.000 2.713 155 C HN 0.390 nan 8.230 nan 0.000 0.624 156 K N 1.887 122.280 120.400 -0.011 0.000 2.472 156 K HA 0.367 4.688 4.320 0.001 0.000 0.280 156 K C 1.332 177.916 176.600 -0.027 0.000 1.028 156 K CA 1.238 57.513 56.287 -0.021 0.000 1.045 156 K CB 0.065 32.551 32.500 -0.023 0.000 0.902 156 K HN 1.357 nan 8.250 nan 0.000 0.478 157 G N 2.054 110.835 108.800 -0.030 0.000 2.153 157 G HA2 -0.324 3.637 3.960 0.001 0.000 0.252 157 G HA3 -0.324 3.637 3.960 0.001 0.000 0.252 157 G C 0.166 175.035 174.900 -0.052 0.000 0.994 157 G CA 0.478 45.555 45.100 -0.038 0.000 0.698 157 G HN 0.718 nan 8.290 nan 0.000 0.521 158 S N -0.795 114.874 115.700 -0.052 0.000 2.573 158 S HA 0.497 4.968 4.470 0.001 0.000 0.277 158 S C 1.228 175.763 174.600 -0.108 0.000 1.346 158 S CA 0.023 58.176 58.200 -0.078 0.000 1.034 158 S CB 1.206 64.372 63.200 -0.056 0.000 0.879 158 S HN 0.596 nan 8.310 nan 0.000 0.528 159 L N 0.766 121.879 121.223 -0.183 0.000 2.700 159 L HA 0.294 4.634 4.340 0.001 0.000 0.234 159 L C 1.374 178.049 176.870 -0.323 0.000 1.156 159 L CA -0.137 54.571 54.840 -0.221 0.000 0.946 159 L CB -0.532 41.378 42.059 -0.249 0.000 1.216 159 L HN 0.870 nan 8.230 nan 0.000 0.493 160 A N 1.259 123.912 122.820 -0.279 0.000 3.077 160 A HA 0.387 4.707 4.320 0.001 0.000 0.255 160 A C 0.705 178.309 177.584 0.034 0.000 1.728 160 A CA 0.005 51.946 52.037 -0.160 0.000 1.383 160 A CB -0.922 18.059 19.000 -0.031 0.000 1.097 160 A HN 0.374 nan 8.150 nan 0.000 0.634 161 T N -4.081 110.500 114.554 0.045 0.000 2.858 161 T HA 0.718 5.069 4.350 0.001 0.000 0.285 161 T C 1.211 175.952 174.700 0.068 0.000 1.052 161 T CA 0.095 62.221 62.100 0.044 0.000 1.009 161 T CB 0.938 69.811 68.868 0.008 0.000 1.241 161 T HN 1.587 nan 8.240 nan 0.000 0.542 162 G N 1.166 109.985 108.800 0.031 0.000 2.689 162 G HA2 -0.384 3.577 3.960 0.001 0.000 0.371 162 G HA3 -0.384 3.577 3.960 0.001 0.000 0.371 162 G C 1.044 175.959 174.900 0.025 0.000 1.062 162 G CA 1.167 46.280 45.100 0.022 0.000 0.873 162 G HN 0.841 nan 8.290 nan 0.000 0.697 163 E N -0.480 119.741 120.200 0.035 0.000 2.153 163 E HA -0.093 4.258 4.350 0.001 0.000 0.194 163 E C 2.063 178.679 176.600 0.026 0.000 0.988 163 E CA 1.564 57.977 56.400 0.022 0.000 0.811 163 E CB -0.256 29.461 29.700 0.027 0.000 0.746 163 E HN 0.661 nan 8.360 nan 0.000 0.466 164 Y N 1.677 121.956 120.300 -0.036 0.000 2.163 164 Y HA -0.202 4.348 4.550 0.001 0.000 0.288 164 Y C 2.390 178.255 175.900 -0.058 0.000 1.136 164 Y CA 2.049 60.127 58.100 -0.036 0.000 1.147 164 Y CB -0.294 38.151 38.460 -0.026 0.000 0.987 164 Y HN -0.054 nan 8.280 nan 0.000 0.509 165 T N 0.499 115.085 114.554 0.054 0.000 2.746 165 T HA -0.215 4.136 4.350 0.001 0.000 0.267 165 T C 1.866 176.442 174.700 -0.207 0.000 1.039 165 T CA 1.782 63.832 62.100 -0.083 0.000 1.142 165 T CB -0.282 68.553 68.868 -0.055 0.000 0.866 165 T HN 0.274 nan 8.240 nan 0.000 0.444 166 K N 0.611 120.926 120.400 -0.141 0.000 2.057 166 K HA -0.081 4.239 4.320 0.001 0.000 0.207 166 K C 2.501 179.006 176.600 -0.159 0.000 1.049 166 K CA 1.459 57.664 56.287 -0.137 0.000 0.931 166 K CB -0.518 31.938 32.500 -0.073 0.000 0.714 166 K HN 0.361 nan 8.250 nan 0.000 0.440 167 G N -0.435 108.256 108.800 -0.182 0.000 2.422 167 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 167 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 167 G C 1.350 176.106 174.900 -0.240 0.000 1.140 167 G CA 1.147 46.131 45.100 -0.193 0.000 0.775 167 G HN 0.321 nan 8.290 nan 0.000 0.545 168 T N 0.721 115.072 114.554 -0.337 0.000 2.857 168 T HA -0.064 4.287 4.350 0.001 0.000 0.266 168 T C 2.569 177.156 174.700 -0.188 0.000 1.048 168 T CA 1.033 62.962 62.100 -0.285 0.000 1.139 168 T CB -0.112 68.565 68.868 -0.318 0.000 0.874 168 T HN 0.068 nan 8.240 nan 0.000 0.455 169 V N 2.138 121.876 119.914 -0.294 0.000 2.343 169 V HA -0.156 3.964 4.120 0.001 0.000 0.247 169 V C 2.311 178.309 176.094 -0.160 0.000 1.051 169 V CA 1.614 63.714 62.300 -0.333 0.000 1.036 169 V CB -0.517 31.054 31.823 -0.421 0.000 0.654 169 V HN 0.429 nan 8.190 nan 0.000 0.451 170 D N 0.064 120.397 120.400 -0.111 0.000 2.144 170 D HA -0.121 4.519 4.640 0.001 0.000 0.199 170 D C 2.130 178.411 176.300 -0.032 0.000 0.984 170 D CA 1.069 55.041 54.000 -0.046 0.000 0.834 170 D CB -0.123 40.654 40.800 -0.038 0.000 0.955 170 D HN 0.272 nan 8.370 nan 0.000 0.465 171 I N 1.392 121.928 120.570 -0.056 0.000 2.226 171 I HA -0.197 3.973 4.170 0.001 0.000 0.245 171 I C 2.490 178.598 176.117 -0.016 0.000 1.100 171 I CA 0.621 61.902 61.300 -0.032 0.000 1.374 171 I CB -1.254 36.716 38.000 -0.051 0.000 1.057 171 I HN -0.119 nan 8.210 nan 0.000 0.413 172 A N 0.850 123.641 122.820 -0.049 0.000 1.933 172 A HA -0.214 4.107 4.320 0.001 0.000 0.218 172 A C 2.244 179.861 177.584 0.056 0.000 1.175 172 A CA 1.417 53.405 52.037 -0.083 0.000 0.628 172 A CB -0.539 18.257 19.000 -0.340 0.000 0.814 172 A HN 0.396 nan 8.150 nan 0.000 0.444 173 K N 0.687 121.106 120.400 0.031 0.000 2.360 173 K HA -0.100 4.220 4.320 0.001 0.000 0.201 173 K C 2.038 178.753 176.600 0.192 0.000 1.046 173 K CA 1.262 57.557 56.287 0.013 0.000 0.945 173 K CB -0.199 32.278 32.500 -0.039 0.000 0.750 173 K HN 0.684 nan 8.250 nan 0.000 0.464 174 S N 0.386 116.164 115.700 0.130 0.000 2.474 174 S HA -0.109 4.362 4.470 0.001 0.000 0.235 174 S C 0.485 175.175 174.600 0.150 0.000 0.997 174 S CA 0.667 58.943 58.200 0.126 0.000 0.949 174 S CB 0.157 63.406 63.200 0.081 0.000 0.766 174 S HN 0.134 nan 8.310 nan 0.000 0.517 175 D N 0.851 121.364 120.400 0.188 0.000 2.351 175 D HA 0.137 4.778 4.640 0.001 0.000 0.235 175 D C 0.367 176.815 176.300 0.246 0.000 1.331 175 D CA -0.237 53.883 54.000 0.200 0.000 0.959 175 D CB 1.132 42.052 40.800 0.199 0.000 1.432 175 D HN 0.431 nan 8.370 nan 0.000 0.544 176 K N 0.962 121.524 120.400 0.270 0.000 2.432 176 K HA 0.002 4.322 4.320 0.001 0.000 0.196 176 K C 0.448 177.169 176.600 0.202 0.000 1.038 176 K CA 0.641 57.093 56.287 0.276 0.000 0.986 176 K CB 0.561 33.188 32.500 0.213 0.000 0.782 176 K HN 0.012 nan 8.250 nan 0.000 0.485 177 D N 0.301 120.812 120.400 0.186 0.000 2.213 177 D HA -0.071 4.569 4.640 0.001 0.000 0.205 177 D C 1.307 177.761 176.300 0.256 0.000 0.961 177 D CA 0.832 54.943 54.000 0.185 0.000 0.853 177 D CB -0.004 40.880 40.800 0.141 0.000 0.967 177 D HN 0.229 nan 8.370 nan 0.000 0.496 178 F N 1.167 121.157 119.950 0.066 0.000 2.453 178 F HA 0.129 4.656 4.527 0.001 0.000 0.284 178 F C 0.649 176.454 175.800 0.009 0.000 1.065 178 F CA 0.096 58.113 58.000 0.028 0.000 1.411 178 F CB 0.315 39.319 39.000 0.005 0.000 1.131 178 F HN -0.384 nan 8.300 nan 0.000 0.582 179 V N 4.665 124.558 119.914 -0.034 0.000 2.372 179 V HA 0.070 4.191 4.120 0.001 0.000 0.261 179 V C 1.359 177.421 176.094 -0.055 0.000 1.055 179 V CA 0.022 62.203 62.300 -0.199 0.000 0.930 179 V CB 0.295 32.038 31.823 -0.133 0.000 1.031 179 V HN 0.365 nan 8.190 nan 0.000 0.479 180 I N 1.876 122.349 120.570 -0.162 0.000 3.603 180 I HA 0.605 4.776 4.170 0.001 0.000 0.297 180 I C 0.867 176.975 176.117 -0.015 0.000 1.269 180 I CA 0.733 62.023 61.300 -0.016 0.000 1.361 180 I CB 0.152 38.049 38.000 -0.171 0.000 1.063 180 I HN 0.639 nan 8.210 nan 0.000 0.448 181 G N 0.724 109.311 108.800 -0.356 0.000 2.399 181 G HA2 0.372 4.332 3.960 0.001 0.000 0.256 181 G HA3 0.372 4.332 3.960 0.001 0.000 0.256 181 G C -1.694 172.560 174.900 -1.077 0.000 1.236 181 G CA -0.706 44.041 45.100 -0.588 0.000 0.914 181 G HN 0.097 nan 8.290 nan 0.000 0.482 182 F N -0.672 119.172 119.950 -0.178 0.000 2.643 182 F HA 0.702 5.229 4.527 0.001 0.000 0.314 182 F C -0.206 175.523 175.800 -0.118 0.000 1.096 182 F CA -1.063 56.824 58.000 -0.187 0.000 0.953 182 F CB 1.979 40.857 39.000 -0.204 0.000 1.345 182 F HN 0.196 nan 8.300 nan 0.000 0.468 183 I N 2.373 123.021 120.570 0.131 0.000 2.304 183 I HA 0.681 4.852 4.170 0.001 0.000 0.291 183 I C -0.082 176.098 176.117 0.105 0.000 1.018 183 I CA -0.064 61.290 61.300 0.090 0.000 1.260 183 I CB 0.287 38.337 38.000 0.083 0.000 1.390 183 I HN 0.735 nan 8.210 nan 0.000 0.475 184 A N 6.532 129.407 122.820 0.093 0.000 2.581 184 A HA 0.583 4.903 4.320 0.001 0.000 0.290 184 A C -0.154 177.467 177.584 0.061 0.000 1.119 184 A CA -0.374 51.696 52.037 0.055 0.000 0.670 184 A CB 1.674 20.680 19.000 0.009 0.000 1.280 184 A HN 0.482 nan 8.150 nan 0.000 0.425 185 Q N -0.195 119.632 119.800 0.044 0.000 2.247 185 Q HA 0.162 4.502 4.340 0.001 0.000 0.211 185 Q C 0.110 176.141 176.000 0.052 0.000 0.861 185 Q CA 0.475 56.310 55.803 0.054 0.000 0.949 185 Q CB 0.478 29.244 28.738 0.048 0.000 1.115 185 Q HN 0.713 nan 8.270 nan 0.000 0.507 186 R N -1.526 119.001 120.500 0.044 0.000 2.728 186 R HA 0.370 4.711 4.340 0.001 0.000 0.274 186 R C -1.448 174.886 176.300 0.057 0.000 1.030 186 R CA -0.826 55.303 56.100 0.048 0.000 0.876 186 R CB 0.323 30.641 30.300 0.029 0.000 1.259 186 R HN -0.192 nan 8.270 nan 0.000 0.468 187 D N 0.394 120.839 120.400 0.076 0.000 2.443 187 D HA 0.041 4.681 4.640 0.001 0.000 0.239 187 D C 0.447 176.792 176.300 0.076 0.000 1.136 187 D CA 0.109 54.175 54.000 0.109 0.000 0.879 187 D CB 0.725 41.591 40.800 0.111 0.000 1.195 187 D HN 0.451 nan 8.370 nan 0.000 0.443 188 M N 2.747 122.418 119.600 0.119 0.000 2.404 188 M HA 0.236 4.717 4.480 0.001 0.000 0.271 188 M C 1.126 177.553 176.300 0.212 0.000 1.128 188 M CA 0.163 55.481 55.300 0.029 0.000 0.982 188 M CB -0.501 31.944 32.600 -0.257 0.000 1.445 188 M HN 0.692 nan 8.290 nan 0.000 0.495 189 G N 1.260 110.204 108.800 0.241 0.000 2.566 189 G HA2 -0.182 3.779 3.960 0.001 0.000 0.280 189 G HA3 -0.182 3.779 3.960 0.001 0.000 0.280 189 G C 0.714 175.828 174.900 0.356 0.000 1.225 189 G CA 0.432 45.676 45.100 0.241 0.000 0.966 189 G HN 0.904 nan 8.290 nan 0.000 0.560 190 G N -2.171 106.788 108.800 0.265 0.000 2.241 190 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 190 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 190 G C 1.194 176.098 174.900 0.006 0.000 0.998 190 G CA 1.248 46.434 45.100 0.143 0.000 0.621 190 G HN 1.119 nan 8.290 nan 0.000 0.519 191 R N 0.432 120.943 120.500 0.019 0.000 2.091 191 R HA -0.010 4.330 4.340 0.001 0.000 0.238 191 R C 1.348 177.625 176.300 -0.039 0.000 1.136 191 R CA 1.476 57.558 56.100 -0.030 0.000 0.959 191 R CB -0.262 30.038 30.300 -0.000 0.000 0.856 191 R HN 0.323 nan 8.270 nan 0.000 0.437 192 D N 0.427 120.827 120.400 -0.000 0.000 2.338 192 D HA -0.057 4.584 4.640 0.001 0.000 0.239 192 D C 0.355 176.649 176.300 -0.010 0.000 1.095 192 D CA 0.811 54.806 54.000 -0.008 0.000 0.888 192 D CB 0.281 41.088 40.800 0.012 0.000 0.899 192 D HN 0.429 nan 8.370 nan 0.000 0.525 193 E N -1.073 119.119 120.200 -0.014 0.000 2.676 193 E HA 0.264 4.615 4.350 0.001 0.000 0.222 193 E C 0.998 177.441 176.600 -0.262 0.000 0.968 193 E CA -0.086 56.303 56.400 -0.019 0.000 1.090 193 E CB 1.365 31.182 29.700 0.194 0.000 1.066 193 E HN 0.124 nan 8.360 nan 0.000 0.496 194 G N 1.118 109.742 108.800 -0.293 0.000 2.141 194 G HA2 -0.279 3.682 3.960 0.001 0.000 0.242 194 G HA3 -0.279 3.682 3.960 0.001 0.000 0.242 194 G C -0.410 174.103 174.900 -0.646 0.000 0.982 194 G CA -0.117 44.718 45.100 -0.442 0.000 0.662 194 G HN 0.199 nan 8.290 nan 0.000 0.527 195 Y N 0.270 120.315 120.300 -0.426 0.000 2.361 195 Y HA 0.610 5.160 4.550 0.001 0.000 0.332 195 Y C 0.093 175.602 175.900 -0.652 0.000 1.101 195 Y CA -1.223 56.425 58.100 -0.754 0.000 1.137 195 Y CB 1.897 39.474 38.460 -1.472 0.000 1.207 195 Y HN 0.060 nan 8.280 nan 0.000 0.463 196 D N 2.807 122.964 120.400 -0.406 0.000 2.400 196 D HA 0.152 4.793 4.640 0.001 0.000 0.272 196 D C -1.475 174.936 176.300 0.186 0.000 1.220 196 D CA -0.383 53.565 54.000 -0.087 0.000 0.897 196 D CB 0.215 41.000 40.800 -0.025 0.000 1.134 196 D HN 0.309 nan 8.370 nan 0.000 0.507 197 W N 3.066 124.540 121.300 0.290 0.000 2.316 197 W HA 0.382 5.043 4.660 0.001 0.000 0.321 197 W C 0.267 176.926 176.519 0.233 0.000 1.203 197 W CA -0.863 56.613 57.345 0.219 0.000 1.214 197 W CB 0.696 30.259 29.460 0.172 0.000 1.169 197 W HN 0.195 nan 8.180 nan 0.000 0.561 198 L N 4.764 126.199 121.223 0.353 0.000 2.319 198 L HA 0.200 4.540 4.340 0.001 0.000 0.280 198 L C 0.162 177.134 176.870 0.169 0.000 1.099 198 L CA -0.333 54.618 54.840 0.186 0.000 0.828 198 L CB 0.362 42.352 42.059 -0.114 0.000 1.150 198 L HN 0.081 nan 8.230 nan 0.000 0.442 199 I N 4.996 125.691 120.570 0.209 0.000 2.328 199 I HA 0.291 4.461 4.170 0.001 0.000 0.287 199 I C -0.156 176.030 176.117 0.115 0.000 1.012 199 I CA -0.382 61.034 61.300 0.194 0.000 1.195 199 I CB 1.271 39.404 38.000 0.221 0.000 1.350 199 I HN 0.588 nan 8.210 nan 0.000 0.464 200 M N 5.805 125.446 119.600 0.068 0.000 2.149 200 M HA 0.356 4.836 4.480 0.001 0.000 0.342 200 M C -0.079 176.266 176.300 0.075 0.000 1.068 200 M CA 0.028 55.353 55.300 0.042 0.000 0.991 200 M CB 1.669 34.250 32.600 -0.031 0.000 1.596 200 M HN 0.343 nan 8.290 nan 0.000 0.439 201 T N 4.914 119.518 114.554 0.083 0.000 2.791 201 T HA 0.605 4.956 4.350 0.001 0.000 0.288 201 T C -2.619 172.128 174.700 0.078 0.000 0.999 201 T CA -1.222 60.930 62.100 0.087 0.000 0.952 201 T CB 1.149 70.073 68.868 0.093 0.000 0.938 201 T HN 0.362 nan 8.240 nan 0.000 0.444 202 P HA 0.510 nan 4.420 nan 0.000 0.283 202 P C 0.220 177.555 177.300 0.059 0.000 1.271 202 P CA -0.281 62.851 63.100 0.054 0.000 0.841 202 P CB 1.017 32.757 31.700 0.067 0.000 1.122 203 G N -0.741 108.051 108.800 -0.013 0.000 2.470 203 G HA2 -0.037 3.924 3.960 0.001 0.000 0.286 203 G HA3 -0.037 3.924 3.960 0.001 0.000 0.286 203 G C -0.621 174.314 174.900 0.059 0.000 1.115 203 G CA -0.351 44.756 45.100 0.013 0.000 1.122 203 G HN 0.464 nan 8.290 nan 0.000 0.522 204 V N 0.108 119.961 119.914 -0.101 0.000 2.735 204 V HA 0.988 5.109 4.120 0.001 0.000 0.310 204 V C 0.802 176.942 176.094 0.076 0.000 1.061 204 V CA 0.062 62.397 62.300 0.059 0.000 0.913 204 V CB 2.042 33.926 31.823 0.102 0.000 1.005 204 V HN 1.218 nan 8.190 nan 0.000 0.428 205 G N 1.794 110.709 108.800 0.192 0.000 2.818 205 G HA2 0.671 4.631 3.960 0.001 0.000 0.286 205 G HA3 0.671 4.631 3.960 0.001 0.000 0.286 205 G C -0.561 174.422 174.900 0.137 0.000 1.364 205 G CA -0.577 44.656 45.100 0.222 0.000 0.938 205 G HN 0.607 nan 8.290 nan 0.000 0.490 206 L N -0.022 121.225 121.223 0.039 0.000 2.959 206 L HA 0.288 4.628 4.340 0.001 0.000 0.259 206 L C 0.318 177.173 176.870 -0.025 0.000 1.185 206 L CA -0.166 54.627 54.840 -0.078 0.000 0.998 206 L CB 0.268 42.158 42.059 -0.282 0.000 1.337 206 L HN 0.515 nan 8.230 nan 0.000 0.555 207 D N 1.819 122.235 120.400 0.027 0.000 2.689 207 D HA -0.170 4.471 4.640 0.001 0.000 0.237 207 D C -0.238 176.067 176.300 0.009 0.000 1.148 207 D CA 0.736 54.751 54.000 0.026 0.000 0.656 207 D CB -0.295 40.516 40.800 0.018 0.000 1.050 207 D HN 0.288 nan 8.370 nan 0.000 0.426 208 D N 0.903 121.310 120.400 0.011 0.000 2.382 208 D HA 0.023 4.664 4.640 0.001 0.000 0.245 208 D C 0.949 177.254 176.300 0.008 0.000 1.120 208 D CA 0.033 54.034 54.000 0.002 0.000 0.890 208 D CB 0.677 41.480 40.800 0.005 0.000 1.201 208 D HN 0.197 nan 8.370 nan 0.000 0.433 209 K N 0.584 120.986 120.400 0.003 0.000 2.491 209 K HA 0.086 4.406 4.320 0.001 0.000 0.279 209 K C 1.064 177.668 176.600 0.006 0.000 1.026 209 K CA 0.744 57.033 56.287 0.004 0.000 1.070 209 K CB 0.033 32.534 32.500 0.001 0.000 0.887 209 K HN 0.638 nan 8.250 nan 0.000 0.481 210 G N 3.453 112.257 108.800 0.007 0.000 2.189 210 G HA2 -0.288 3.673 3.960 0.001 0.000 0.267 210 G HA3 -0.288 3.673 3.960 0.001 0.000 0.267 210 G C -0.101 174.805 174.900 0.010 0.000 0.975 210 G CA 0.565 45.669 45.100 0.006 0.000 0.644 210 G HN 0.793 nan 8.290 nan 0.000 0.537 211 D N 0.607 121.016 120.400 0.015 0.000 2.522 211 D HA 0.691 5.331 4.640 0.001 0.000 0.218 211 D C 1.529 177.846 176.300 0.028 0.000 1.149 211 D CA 0.608 54.622 54.000 0.023 0.000 0.981 211 D CB 0.254 41.074 40.800 0.032 0.000 1.041 211 D HN 0.373 nan 8.370 nan 0.000 0.518 212 A N 3.426 126.256 122.820 0.017 0.000 1.933 212 A HA -0.154 4.167 4.320 0.001 0.000 0.218 212 A C 1.920 179.514 177.584 0.016 0.000 1.175 212 A CA 0.882 52.925 52.037 0.011 0.000 0.628 212 A CB -0.507 18.493 19.000 -0.000 0.000 0.814 212 A HN 0.575 nan 8.150 nan 0.000 0.444 213 L N 0.147 121.387 121.223 0.029 0.000 1.989 213 L HA -0.081 4.260 4.340 0.001 0.000 0.211 213 L C 2.389 179.336 176.870 0.128 0.000 1.071 213 L CA 2.545 57.416 54.840 0.051 0.000 0.749 213 L CB -1.069 41.023 42.059 0.054 0.000 0.890 213 L HN 0.292 nan 8.230 nan 0.000 0.431 214 G N -1.877 107.013 108.800 0.150 0.000 2.443 214 G HA2 -0.221 3.740 3.960 0.001 0.000 0.219 214 G HA3 -0.221 3.740 3.960 0.001 0.000 0.219 214 G C 1.429 176.466 174.900 0.230 0.000 1.131 214 G CA 0.494 45.742 45.100 0.246 0.000 0.775 214 G HN 0.558 nan 8.290 nan 0.000 0.547 215 Q N -0.250 119.614 119.800 0.108 0.000 2.515 215 Q HA 0.009 4.349 4.340 0.001 0.000 0.212 215 Q C 2.352 178.362 176.000 0.016 0.000 0.970 215 Q CA 0.337 56.179 55.803 0.065 0.000 0.941 215 Q CB 0.044 28.802 28.738 0.032 0.000 0.998 215 Q HN 0.591 nan 8.270 nan 0.000 0.518 216 Q N -0.775 118.993 119.800 -0.052 0.000 2.378 216 Q HA -0.054 4.286 4.340 0.001 0.000 0.205 216 Q C -0.400 175.406 176.000 -0.323 0.000 0.954 216 Q CA 0.568 56.232 55.803 -0.231 0.000 0.901 216 Q CB 0.338 28.838 28.738 -0.397 0.000 0.981 216 Q HN 0.322 nan 8.270 nan 0.000 0.483 217 Y N 0.230 120.543 120.300 0.022 0.000 2.419 217 Y HA 0.302 4.852 4.550 0.001 0.000 0.328 217 Y C 0.420 176.342 175.900 0.037 0.000 1.162 217 Y CA -1.060 57.059 58.100 0.031 0.000 1.174 217 Y CB 0.782 39.267 38.460 0.042 0.000 1.228 217 Y HN -0.173 nan 8.280 nan 0.000 0.473 218 R N 0.435 121.059 120.500 0.208 0.000 2.694 218 R HA 0.196 4.536 4.340 0.001 0.000 0.268 218 R C 0.204 176.591 176.300 0.146 0.000 1.061 218 R CA -0.121 56.060 56.100 0.135 0.000 1.133 218 R CB 0.252 30.620 30.300 0.113 0.000 1.020 218 R HN 0.781 nan 8.270 nan 0.000 0.475 219 T N -2.025 112.592 114.554 0.105 0.000 2.849 219 T HA 0.093 4.443 4.350 0.001 0.000 0.284 219 T C 1.511 176.270 174.700 0.099 0.000 1.004 219 T CA -1.006 61.151 62.100 0.096 0.000 1.021 219 T CB 1.053 69.958 68.868 0.062 0.000 1.013 219 T HN 0.218 nan 8.240 nan 0.000 0.527 220 V N 1.189 121.162 119.914 0.098 0.000 2.287 220 V HA -0.156 3.964 4.120 0.001 0.000 0.248 220 V C 2.599 178.749 176.094 0.093 0.000 1.053 220 V CA 2.492 64.859 62.300 0.112 0.000 1.027 220 V CB -1.082 30.806 31.823 0.108 0.000 0.646 220 V HN 1.103 nan 8.190 nan 0.000 0.447 221 D N -0.195 120.246 120.400 0.068 0.000 2.123 221 D HA -0.234 4.407 4.640 0.001 0.000 0.196 221 D C 1.870 178.204 176.300 0.057 0.000 0.992 221 D CA 1.525 55.559 54.000 0.057 0.000 0.833 221 D CB -0.202 40.621 40.800 0.038 0.000 0.954 221 D HN 0.496 nan 8.370 nan 0.000 0.455 222 D N -0.527 119.909 120.400 0.059 0.000 2.084 222 D HA -0.165 4.475 4.640 0.001 0.000 0.194 222 D C 2.234 178.574 176.300 0.066 0.000 0.990 222 D CA 2.386 56.420 54.000 0.057 0.000 0.826 222 D CB -0.294 40.540 40.800 0.058 0.000 0.971 222 D HN 0.258 nan 8.370 nan 0.000 0.453 223 V N -1.212 118.751 119.914 0.082 0.000 2.379 223 V HA -0.106 4.014 4.120 0.001 0.000 0.245 223 V C 2.467 178.619 176.094 0.097 0.000 1.044 223 V CA 1.543 63.897 62.300 0.090 0.000 1.036 223 V CB -0.922 30.962 31.823 0.101 0.000 0.664 223 V HN 0.124 nan 8.190 nan 0.000 0.453 224 V N 0.674 120.651 119.914 0.105 0.000 2.358 224 V HA -0.195 3.925 4.120 0.001 0.000 0.246 224 V C 2.944 179.093 176.094 0.091 0.000 1.047 224 V CA 2.351 64.722 62.300 0.120 0.000 1.035 224 V CB -0.708 31.197 31.823 0.136 0.000 0.658 224 V HN 0.681 nan 8.190 nan 0.000 0.452 225 S N 0.546 116.286 115.700 0.066 0.000 2.419 225 S HA -0.175 4.296 4.470 0.001 0.000 0.235 225 S C 1.826 176.452 174.600 0.044 0.000 1.019 225 S CA 1.984 60.209 58.200 0.041 0.000 0.982 225 S CB -0.366 62.852 63.200 0.031 0.000 0.789 225 S HN 0.821 nan 8.310 nan 0.000 0.490 226 T N -2.712 111.876 114.554 0.057 0.000 3.223 226 T HA 0.563 4.914 4.350 0.001 0.000 0.259 226 T C 1.136 175.879 174.700 0.072 0.000 1.015 226 T CA 0.562 62.696 62.100 0.056 0.000 0.908 226 T CB 0.305 69.204 68.868 0.051 0.000 1.054 226 T HN 0.650 nan 8.240 nan 0.000 0.567 227 G N 0.647 109.500 108.800 0.088 0.000 2.231 227 G HA2 -0.194 3.767 3.960 0.001 0.000 0.206 227 G HA3 -0.194 3.767 3.960 0.001 0.000 0.206 227 G C 0.177 175.165 174.900 0.147 0.000 0.996 227 G CA -0.223 44.946 45.100 0.114 0.000 0.645 227 G HN 0.619 nan 8.290 nan 0.000 0.498 228 S N 1.304 117.087 115.700 0.140 0.000 2.531 228 S HA 0.398 4.869 4.470 0.001 0.000 0.279 228 S C 0.733 175.453 174.600 0.199 0.000 1.305 228 S CA 0.034 58.327 58.200 0.155 0.000 1.058 228 S CB 1.282 64.561 63.200 0.132 0.000 0.899 228 S HN 0.298 nan 8.310 nan 0.000 0.493 229 D N 1.411 121.943 120.400 0.219 0.000 2.277 229 D HA 0.230 4.870 4.640 0.001 0.000 0.209 229 D C 0.255 176.663 176.300 0.181 0.000 0.970 229 D CA 0.837 55.016 54.000 0.298 0.000 0.874 229 D CB 0.401 41.408 40.800 0.345 0.000 0.982 229 D HN 0.391 nan 8.370 nan 0.000 0.504 230 I N 1.728 122.358 120.570 0.101 0.000 2.533 230 I HA 0.264 4.435 4.170 0.001 0.000 0.290 230 I C -0.490 175.672 176.117 0.075 0.000 1.056 230 I CA -1.003 60.325 61.300 0.047 0.000 1.057 230 I CB 2.750 40.732 38.000 -0.030 0.000 1.240 230 I HN -0.201 nan 8.210 nan 0.000 0.423 231 I N 4.589 125.210 120.570 0.086 0.000 2.331 231 I HA 0.524 4.694 4.170 0.001 0.000 0.292 231 I C -0.654 175.493 176.117 0.049 0.000 0.998 231 I CA -0.401 60.951 61.300 0.087 0.000 1.267 231 I CB 1.076 39.152 38.000 0.126 0.000 1.386 231 I HN 0.379 nan 8.210 nan 0.000 0.476 232 I N 7.050 127.642 120.570 0.037 0.000 2.306 232 I HA 0.334 4.504 4.170 0.001 0.000 0.288 232 I C -0.369 175.716 176.117 -0.053 0.000 1.036 232 I CA -0.716 60.594 61.300 0.017 0.000 1.221 232 I CB 1.406 39.446 38.000 0.065 0.000 1.385 232 I HN 0.408 nan 8.210 nan 0.000 0.472 233 V N 5.843 125.683 119.914 -0.124 0.000 2.483 233 V HA 0.593 4.713 4.120 0.001 0.000 0.295 233 V C 0.762 176.730 176.094 -0.210 0.000 1.035 233 V CA -0.306 61.834 62.300 -0.267 0.000 0.896 233 V CB 1.367 32.864 31.823 -0.544 0.000 0.986 233 V HN 0.897 nan 8.190 nan 0.000 0.447 234 G N 2.883 111.545 108.800 -0.231 0.000 3.434 234 G HA2 0.169 4.129 3.960 0.001 0.000 0.192 234 G HA3 0.169 4.129 3.960 0.001 0.000 0.192 234 G C 0.920 175.721 174.900 -0.167 0.000 1.704 234 G CA -0.305 44.717 45.100 -0.131 0.000 0.936 234 G HN 0.467 nan 8.290 nan 0.000 0.623 235 R N 0.766 121.084 120.500 -0.303 0.000 2.211 235 R HA -0.086 4.254 4.340 0.001 0.000 0.240 235 R C 2.441 178.419 176.300 -0.536 0.000 1.144 235 R CA 1.063 56.773 56.100 -0.651 0.000 0.992 235 R CB -1.071 28.943 30.300 -0.477 0.000 0.869 235 R HN 0.437 nan 8.270 nan 0.000 0.462 236 G N 0.448 109.045 108.800 -0.337 0.000 2.535 236 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 236 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 236 G C 1.408 176.216 174.900 -0.155 0.000 1.122 236 G CA 0.145 45.122 45.100 -0.205 0.000 0.769 236 G HN 0.245 nan 8.290 nan 0.000 0.549 237 L N -1.038 120.068 121.223 -0.195 0.000 2.416 237 L HA 0.276 4.616 4.340 0.001 0.000 0.216 237 L C 1.909 178.857 176.870 0.131 0.000 1.098 237 L CA 0.558 55.387 54.840 -0.019 0.000 0.840 237 L CB 0.063 42.132 42.059 0.017 0.000 0.981 237 L HN 0.464 nan 8.230 nan 0.000 0.462 238 F N -2.802 117.108 119.950 -0.067 0.000 2.938 238 F HA 0.560 5.087 4.527 0.001 0.000 0.370 238 F C 0.832 176.611 175.800 -0.034 0.000 0.981 238 F CA -0.651 57.321 58.000 -0.047 0.000 1.108 238 F CB -0.531 38.434 39.000 -0.059 0.000 1.086 238 F HN -0.206 nan 8.300 nan 0.000 0.569 239 A N 1.652 124.079 122.820 -0.654 0.000 2.346 239 A HA 0.498 4.819 4.320 0.001 0.000 0.255 239 A C 0.949 178.438 177.584 -0.157 0.000 1.113 239 A CA 0.031 51.830 52.037 -0.397 0.000 0.798 239 A CB 0.022 18.734 19.000 -0.480 0.000 1.073 239 A HN 0.319 nan 8.150 nan 0.000 0.502 240 K N -1.048 119.295 120.400 -0.095 0.000 3.069 240 K HA -0.212 4.108 4.320 0.001 0.000 0.267 240 K C 0.830 177.419 176.600 -0.019 0.000 1.082 240 K CA 1.438 57.697 56.287 -0.047 0.000 0.782 240 K CB -2.392 30.079 32.500 -0.049 0.000 1.230 240 K HN 2.436 nan 8.250 nan 0.000 0.488 241 G N 0.031 108.830 108.800 -0.002 0.000 2.153 241 G HA2 -0.389 3.572 3.960 0.001 0.000 0.252 241 G HA3 -0.389 3.572 3.960 0.001 0.000 0.252 241 G C 0.255 175.169 174.900 0.022 0.000 0.994 241 G CA 0.786 45.896 45.100 0.016 0.000 0.698 241 G HN 0.462 nan 8.290 nan 0.000 0.521 242 R N 0.104 120.616 120.500 0.020 0.000 2.738 242 R HA 0.331 4.672 4.340 0.001 0.000 0.268 242 R C -0.251 176.080 176.300 0.052 0.000 1.062 242 R CA -0.120 55.999 56.100 0.032 0.000 1.158 242 R CB 0.426 30.741 30.300 0.026 0.000 1.046 242 R HN 0.200 nan 8.270 nan 0.000 0.493 243 D N 0.928 121.356 120.400 0.047 0.000 2.396 243 D HA 0.151 4.792 4.640 0.001 0.000 0.225 243 D C 0.736 177.066 176.300 0.050 0.000 1.121 243 D CA -0.165 53.860 54.000 0.042 0.000 0.853 243 D CB 1.422 42.239 40.800 0.028 0.000 1.043 243 D HN 0.541 nan 8.370 nan 0.000 0.500 244 A N 5.102 127.956 122.820 0.056 0.000 1.927 244 A HA -0.249 4.072 4.320 0.001 0.000 0.220 244 A C 2.019 179.612 177.584 0.015 0.000 1.185 244 A CA 1.827 53.894 52.037 0.049 0.000 0.639 244 A CB -0.374 18.638 19.000 0.020 0.000 0.820 244 A HN 0.639 nan 8.150 nan 0.000 0.451 245 K N -0.581 119.816 120.400 -0.004 0.000 2.057 245 K HA -0.063 4.258 4.320 0.001 0.000 0.206 245 K C 1.820 178.426 176.600 0.009 0.000 1.050 245 K CA 1.447 57.724 56.287 -0.018 0.000 0.935 245 K CB -0.234 32.249 32.500 -0.027 0.000 0.715 245 K HN 0.249 nan 8.250 nan 0.000 0.439 246 V N 1.849 121.776 119.914 0.023 0.000 2.295 246 V HA -0.206 3.914 4.120 0.001 0.000 0.246 246 V C 2.225 178.354 176.094 0.060 0.000 1.049 246 V CA 1.805 64.124 62.300 0.033 0.000 1.024 246 V CB -0.411 31.430 31.823 0.030 0.000 0.648 246 V HN 0.353 nan 8.190 nan 0.000 0.447 247 E N 0.670 120.922 120.200 0.087 0.000 2.110 247 E HA -0.133 4.218 4.350 0.001 0.000 0.193 247 E C 2.348 179.079 176.600 0.218 0.000 0.988 247 E CA 1.365 57.867 56.400 0.171 0.000 0.804 247 E CB -0.819 28.988 29.700 0.178 0.000 0.745 247 E HN 0.608 nan 8.360 nan 0.000 0.458 248 G N 1.332 110.197 108.800 0.110 0.000 2.440 248 G HA2 -0.326 3.634 3.960 0.001 0.000 0.218 248 G HA3 -0.326 3.634 3.960 0.001 0.000 0.218 248 G C 1.639 176.596 174.900 0.095 0.000 1.154 248 G CA 1.096 46.242 45.100 0.077 0.000 0.767 248 G HN 0.274 nan 8.290 nan 0.000 0.552 249 E N 0.728 120.967 120.200 0.065 0.000 2.072 249 E HA -0.033 4.318 4.350 0.001 0.000 0.191 249 E C 2.595 179.235 176.600 0.067 0.000 0.985 249 E CA 0.847 57.277 56.400 0.050 0.000 0.801 249 E CB -0.280 29.435 29.700 0.025 0.000 0.750 249 E HN 0.425 nan 8.360 nan 0.000 0.452 250 R N -0.971 119.570 120.500 0.067 0.000 2.080 250 R HA -0.168 4.173 4.340 0.001 0.000 0.236 250 R C 2.355 178.639 176.300 -0.026 0.000 1.137 250 R CA 1.819 57.918 56.100 -0.001 0.000 0.943 250 R CB -0.600 29.669 30.300 -0.052 0.000 0.846 250 R HN 0.317 nan 8.270 nan 0.000 0.431 251 Y N 0.284 120.603 120.300 0.033 0.000 2.263 251 Y HA -0.111 4.439 4.550 0.001 0.000 0.292 251 Y C 2.658 178.601 175.900 0.073 0.000 1.130 251 Y CA 1.171 59.297 58.100 0.045 0.000 1.179 251 Y CB -0.185 38.291 38.460 0.026 0.000 0.998 251 Y HN 0.020 nan 8.280 nan 0.000 0.532 252 R N 1.049 121.674 120.500 0.208 0.000 2.073 252 R HA -0.214 4.126 4.340 0.001 0.000 0.234 252 R C 2.279 178.698 176.300 0.198 0.000 1.134 252 R CA 1.904 58.106 56.100 0.170 0.000 0.952 252 R CB -0.245 30.107 30.300 0.087 0.000 0.850 252 R HN 0.262 nan 8.270 nan 0.000 0.433 253 K N -0.092 120.393 120.400 0.143 0.000 2.032 253 K HA -0.138 4.183 4.320 0.001 0.000 0.209 253 K C 1.984 178.691 176.600 0.178 0.000 1.048 253 K CA 1.578 57.958 56.287 0.154 0.000 0.927 253 K CB -0.208 32.343 32.500 0.086 0.000 0.712 253 K HN 0.263 nan 8.250 nan 0.000 0.441 254 A N 0.642 123.528 122.820 0.111 0.000 1.877 254 A HA -0.089 4.232 4.320 0.001 0.000 0.216 254 A C 2.385 180.061 177.584 0.154 0.000 1.186 254 A CA 1.992 54.081 52.037 0.086 0.000 0.620 254 A CB -1.317 17.677 19.000 -0.010 0.000 0.822 254 A HN 0.566 nan 8.150 nan 0.000 0.443 255 G N -1.870 107.054 108.800 0.207 0.000 2.418 255 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 255 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 255 G C 1.546 176.638 174.900 0.320 0.000 1.158 255 G CA 0.851 46.099 45.100 0.247 0.000 0.771 255 G HN 0.649 nan 8.290 nan 0.000 0.545 256 W N 1.301 122.713 121.300 0.186 0.000 2.381 256 W HA -0.013 4.648 4.660 0.000 0.000 0.301 256 W C 2.275 178.944 176.519 0.249 0.000 1.205 256 W CA 1.356 58.856 57.345 0.259 0.000 1.285 256 W CB 0.066 29.645 29.460 0.198 0.000 1.133 256 W HN 0.370 nan 8.180 nan 0.000 0.521 257 E N 0.263 120.626 120.200 0.271 0.000 2.110 257 E HA -0.194 4.157 4.350 0.001 0.000 0.193 257 E C 2.326 178.944 176.600 0.031 0.000 0.988 257 E CA 1.411 57.887 56.400 0.127 0.000 0.804 257 E CB -0.387 29.389 29.700 0.128 0.000 0.745 257 E HN 0.196 nan 8.360 nan 0.000 0.458 258 A N 0.822 123.682 122.820 0.066 0.000 1.930 258 A HA -0.204 4.116 4.320 0.001 0.000 0.217 258 A C 2.044 179.625 177.584 -0.006 0.000 1.175 258 A CA 1.341 53.400 52.037 0.037 0.000 0.627 258 A CB -0.712 18.335 19.000 0.077 0.000 0.815 258 A HN 0.439 nan 8.150 nan 0.000 0.443 259 Y N 0.716 120.931 120.300 -0.141 0.000 2.145 259 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 259 Y C 1.834 177.527 175.900 -0.345 0.000 1.145 259 Y CA 1.807 59.746 58.100 -0.268 0.000 1.148 259 Y CB -0.431 37.786 38.460 -0.406 0.000 0.981 259 Y HN 0.194 nan 8.280 nan 0.000 0.507 260 L N 0.074 120.910 121.223 -0.646 0.000 2.131 260 L HA -0.194 4.147 4.340 0.001 0.000 0.210 260 L C 2.759 179.402 176.870 -0.378 0.000 1.092 260 L CA 1.630 56.095 54.840 -0.626 0.000 0.759 260 L CB -0.558 41.306 42.059 -0.326 0.000 0.903 260 L HN 0.185 nan 8.230 nan 0.000 0.435 261 R N 0.230 120.588 120.500 -0.237 0.000 2.096 261 R HA -0.117 4.223 4.340 0.001 0.000 0.235 261 R C 1.647 177.847 176.300 -0.166 0.000 1.127 261 R CA 0.678 56.690 56.100 -0.147 0.000 0.968 261 R CB 0.079 30.332 30.300 -0.080 0.000 0.861 261 R HN 0.210 nan 8.270 nan 0.000 0.440 262 R N 0.000 120.374 120.500 -0.211 0.000 2.786 262 R HA 0.000 4.340 4.340 0.001 0.000 0.208 262 R CA 0.000 55.992 56.100 -0.181 0.000 0.921 262 R CB 0.000 30.217 30.300 -0.139 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535