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 2hpv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKLLVVKAHP LTKEESRSVR ALETFLASYR ETNPSDEIEI LDVYAPETNX DATA SEQUENCE PEIDEELLSA WGALRAGAAF ETLSENQQQK VARFNELTDQ FLSADKVVIA DATA SEQUENCE NPXWNLNVPT RLKAWVDTIN VAGKTFQYTA EGPKPLTSGK KALHIQSNGG DATA SEQUENCE FYEGKDFASQ YIKAILNFIG VDQVDGLFIE GIDHFPDRAE ELLNTAXTKA DATA SEQUENCE TEYGKTF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 K N 1.870 122.290 120.400 0.033 0.000 2.293 3 K HA 0.595 4.915 4.320 -0.001 0.000 0.267 3 K C -1.418 175.202 176.600 0.033 0.000 1.010 3 K CA -0.782 55.526 56.287 0.034 0.000 0.875 3 K CB 1.265 33.772 32.500 0.011 0.000 1.106 3 K HN 0.299 nan 8.250 nan 0.000 0.450 4 L N 6.174 127.422 121.223 0.042 0.000 2.280 4 L HA 0.379 4.719 4.340 -0.001 0.000 0.287 4 L C -1.407 175.468 176.870 0.010 0.000 1.023 4 L CA -0.699 54.145 54.840 0.007 0.000 0.819 4 L CB 1.112 43.101 42.059 -0.117 0.000 1.212 4 L HN 0.627 nan 8.230 nan 0.000 0.420 5 L N 6.528 127.767 121.223 0.027 0.000 2.276 5 L HA 0.541 4.880 4.340 -0.001 0.000 0.286 5 L C -0.855 175.998 176.870 -0.028 0.000 1.061 5 L CA -0.025 54.826 54.840 0.019 0.000 0.807 5 L CB 1.463 43.568 42.059 0.076 0.000 1.177 5 L HN 0.431 nan 8.230 nan 0.000 0.429 6 V N 6.322 126.200 119.914 -0.060 0.000 2.350 6 V HA 0.341 4.460 4.120 -0.001 0.000 0.276 6 V C -0.176 175.805 176.094 -0.189 0.000 1.028 6 V CA -0.672 61.568 62.300 -0.101 0.000 0.860 6 V CB 1.378 33.172 31.823 -0.047 0.000 0.990 6 V HN 0.516 nan 8.190 nan 0.000 0.453 7 V N 5.672 125.403 119.914 -0.305 0.000 2.304 7 V HA 0.294 4.413 4.120 -0.001 0.000 0.269 7 V C 0.381 176.312 176.094 -0.272 0.000 1.036 7 V CA -0.630 61.388 62.300 -0.470 0.000 0.840 7 V CB 1.096 32.343 31.823 -0.961 0.000 1.036 7 V HN 0.844 nan 8.190 nan 0.000 0.466 8 K N 4.401 124.704 120.400 -0.162 0.000 2.250 8 K HA 0.559 4.879 4.320 -0.001 0.000 0.280 8 K C 0.296 176.911 176.600 0.024 0.000 1.098 8 K CA -0.309 55.945 56.287 -0.054 0.000 0.916 8 K CB 0.720 33.214 32.500 -0.010 0.000 1.209 8 K HN 0.721 nan 8.250 nan 0.000 0.461 9 A N 5.400 128.241 122.820 0.035 0.000 3.264 9 A HA 0.149 4.468 4.320 -0.001 0.000 0.299 9 A C -1.082 176.589 177.584 0.146 0.000 1.272 9 A CA -0.457 51.668 52.037 0.146 0.000 1.030 9 A CB -0.086 18.943 19.000 0.049 0.000 1.102 9 A HN 0.775 nan 8.150 nan 0.000 0.615 10 H N 0.657 119.745 119.070 0.030 0.000 2.856 10 H HA 0.342 4.897 4.556 -0.001 0.000 0.355 10 H C -2.600 172.573 175.328 -0.258 0.000 1.079 10 H CA -1.604 54.312 56.048 -0.220 0.000 1.240 10 H CB 2.759 32.417 29.762 -0.173 0.000 1.701 10 H HN 0.109 nan 8.280 nan 0.000 0.527 11 P HA 0.013 nan 4.420 nan 0.000 0.226 11 P C 0.408 177.770 177.300 0.103 0.000 1.153 11 P CA 0.756 63.725 63.100 -0.217 0.000 0.777 11 P CB 0.855 32.343 31.700 -0.353 0.000 0.794 12 L N -1.483 119.922 121.223 0.303 0.000 2.421 12 L HA 0.469 4.808 4.340 -0.001 0.000 0.267 12 L C 1.121 177.974 176.870 -0.029 0.000 1.036 12 L CA -0.883 54.016 54.840 0.098 0.000 0.829 12 L CB 0.571 42.687 42.059 0.096 0.000 1.437 12 L HN -0.170 nan 8.230 nan 0.000 0.488 13 T N -3.560 110.960 114.554 -0.057 0.000 2.922 13 T HA 0.248 4.598 4.350 -0.001 0.000 0.281 13 T C 0.711 175.348 174.700 -0.105 0.000 1.005 13 T CA -0.692 61.370 62.100 -0.063 0.000 0.982 13 T CB 1.321 70.174 68.868 -0.025 0.000 1.158 13 T HN 0.701 nan 8.240 nan 0.000 0.566 14 K N 0.116 120.471 120.400 -0.075 0.000 2.218 14 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 14 K C 1.430 177.994 176.600 -0.060 0.000 1.046 14 K CA 1.740 57.983 56.287 -0.072 0.000 0.933 14 K CB -0.314 32.161 32.500 -0.041 0.000 0.728 14 K HN 0.580 nan 8.250 nan 0.000 0.454 15 E N 0.896 121.069 120.200 -0.045 0.000 2.358 15 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 15 E C 0.867 177.448 176.600 -0.031 0.000 1.010 15 E CA 0.993 57.375 56.400 -0.029 0.000 0.856 15 E CB 0.280 29.971 29.700 -0.016 0.000 0.795 15 E HN 0.493 nan 8.360 nan 0.000 0.504 16 E N -0.836 119.334 120.200 -0.051 0.000 2.526 16 E HA 0.186 4.536 4.350 -0.001 0.000 0.208 16 E C -0.412 176.142 176.600 -0.076 0.000 0.997 16 E CA -0.098 56.278 56.400 -0.039 0.000 0.961 16 E CB 1.279 30.970 29.700 -0.015 0.000 1.030 16 E HN -0.032 nan 8.360 nan 0.000 0.483 17 S N -0.450 115.158 115.700 -0.153 0.000 2.571 17 S HA 0.367 4.836 4.470 -0.001 0.000 0.284 17 S C 0.189 174.692 174.600 -0.162 0.000 1.128 17 S CA -0.697 57.353 58.200 -0.249 0.000 0.970 17 S CB 1.058 63.794 63.200 -0.773 0.000 1.039 17 S HN 0.010 nan 8.310 nan 0.000 0.485 18 R N 2.187 122.632 120.500 -0.091 0.000 2.073 18 R HA 0.007 4.346 4.340 -0.001 0.000 0.229 18 R C 2.260 178.519 176.300 -0.068 0.000 1.120 18 R CA 1.774 57.841 56.100 -0.055 0.000 0.967 18 R CB -0.461 29.826 30.300 -0.021 0.000 0.862 18 R HN 0.642 nan 8.270 nan 0.000 0.436 19 S N 0.413 116.066 115.700 -0.079 0.000 2.365 19 S HA -0.147 4.323 4.470 -0.001 0.000 0.225 19 S C 2.100 176.639 174.600 -0.101 0.000 1.039 19 S CA 1.622 59.774 58.200 -0.080 0.000 1.033 19 S CB -0.282 62.899 63.200 -0.032 0.000 0.887 19 S HN 0.079 nan 8.310 nan 0.000 0.447 20 V N 1.710 121.530 119.914 -0.156 0.000 2.427 20 V HA -0.105 4.015 4.120 -0.001 0.000 0.248 20 V C 2.466 178.515 176.094 -0.075 0.000 1.051 20 V CA 1.659 63.882 62.300 -0.128 0.000 1.048 20 V CB -0.672 31.037 31.823 -0.189 0.000 0.666 20 V HN 0.356 nan 8.190 nan 0.000 0.456 21 R N 0.400 120.855 120.500 -0.075 0.000 2.083 21 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 21 R C 2.292 178.586 176.300 -0.009 0.000 1.137 21 R CA 1.769 57.848 56.100 -0.036 0.000 0.951 21 R CB -0.421 29.858 30.300 -0.035 0.000 0.851 21 R HN 0.495 nan 8.270 nan 0.000 0.434 22 A N 0.893 123.703 122.820 -0.018 0.000 1.930 22 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 22 A C 2.003 179.609 177.584 0.036 0.000 1.175 22 A CA 1.005 53.045 52.037 0.006 0.000 0.627 22 A CB -0.535 18.450 19.000 -0.025 0.000 0.815 22 A HN 0.380 nan 8.150 nan 0.000 0.443 23 L N 0.004 121.227 121.223 -0.000 0.000 1.990 23 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 23 L C 2.191 179.134 176.870 0.122 0.000 1.072 23 L CA 2.496 57.361 54.840 0.042 0.000 0.755 23 L CB -0.626 41.422 42.059 -0.017 0.000 0.889 23 L HN 0.341 nan 8.230 nan 0.000 0.432 24 E N -0.580 119.654 120.200 0.057 0.000 2.085 24 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 24 E C 2.272 178.905 176.600 0.056 0.000 0.994 24 E CA 1.795 58.223 56.400 0.047 0.000 0.801 24 E CB -0.787 28.922 29.700 0.015 0.000 0.743 24 E HN 0.732 nan 8.360 nan 0.000 0.453 25 T N -0.671 113.924 114.554 0.068 0.000 2.857 25 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 25 T C 1.896 176.655 174.700 0.099 0.000 1.048 25 T CA 0.917 63.057 62.100 0.066 0.000 1.139 25 T CB -0.419 68.482 68.868 0.056 0.000 0.874 25 T HN 0.127 nan 8.240 nan 0.000 0.455 26 F N 1.867 121.829 119.950 0.020 0.000 2.091 26 F HA 0.037 4.563 4.527 -0.001 0.000 0.299 26 F C 1.916 177.766 175.800 0.083 0.000 1.103 26 F CA 1.451 59.477 58.000 0.044 0.000 1.228 26 F CB -0.475 38.511 39.000 -0.022 0.000 0.984 26 F HN 0.150 nan 8.300 nan 0.000 0.477 27 L N -0.106 121.057 121.223 -0.100 0.000 2.093 27 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 27 L C 2.843 179.649 176.870 -0.106 0.000 1.085 27 L CA 1.002 55.738 54.840 -0.174 0.000 0.755 27 L CB -1.177 40.889 42.059 0.013 0.000 0.904 27 L HN 0.301 nan 8.230 nan 0.000 0.435 28 A N -0.718 122.070 122.820 -0.054 0.000 1.883 28 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 28 A C 2.556 180.105 177.584 -0.058 0.000 1.186 28 A CA 2.232 54.248 52.037 -0.035 0.000 0.624 28 A CB -0.763 18.229 19.000 -0.014 0.000 0.822 28 A HN 0.377 nan 8.150 nan 0.000 0.444 29 S N -2.159 113.493 115.700 -0.081 0.000 2.368 29 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 29 S C 1.900 176.421 174.600 -0.132 0.000 1.029 29 S CA 1.556 59.705 58.200 -0.085 0.000 0.988 29 S CB -0.559 62.612 63.200 -0.048 0.000 0.838 29 S HN 0.625 nan 8.310 nan 0.000 0.462 30 Y N 2.052 122.126 120.300 -0.377 0.000 2.128 30 Y HA -0.094 4.455 4.550 -0.001 0.000 0.284 30 Y C 2.475 178.269 175.900 -0.177 0.000 1.154 30 Y CA 2.009 59.893 58.100 -0.360 0.000 1.149 30 Y CB -0.250 37.801 38.460 -0.682 0.000 0.976 30 Y HN 0.203 nan 8.280 nan 0.000 0.505 31 R N 0.007 120.507 120.500 -0.001 0.000 2.073 31 R HA -0.214 4.126 4.340 -0.001 0.000 0.234 31 R C 2.360 178.613 176.300 -0.079 0.000 1.134 31 R CA 1.755 57.852 56.100 -0.006 0.000 0.952 31 R CB -0.471 29.841 30.300 0.020 0.000 0.850 31 R HN 0.504 nan 8.270 nan 0.000 0.433 32 E N 0.019 120.171 120.200 -0.081 0.000 2.110 32 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 32 E C 1.159 177.692 176.600 -0.111 0.000 0.988 32 E CA 1.596 57.949 56.400 -0.079 0.000 0.804 32 E CB 0.153 29.817 29.700 -0.059 0.000 0.745 32 E HN 0.232 nan 8.360 nan 0.000 0.458 33 T N 0.633 115.085 114.554 -0.171 0.000 2.978 33 T HA 0.033 4.382 4.350 -0.001 0.000 0.262 33 T C 0.615 175.170 174.700 -0.241 0.000 1.063 33 T CA 0.599 62.583 62.100 -0.194 0.000 1.140 33 T CB 0.067 68.802 68.868 -0.223 0.000 0.886 33 T HN 0.103 nan 8.240 nan 0.000 0.470 34 N N 1.487 119.987 118.700 -0.333 0.000 2.757 34 N HA 0.178 4.917 4.740 -0.001 0.000 0.296 34 N C -2.326 173.091 175.510 -0.156 0.000 1.874 34 N CA -1.048 51.820 53.050 -0.304 0.000 0.885 34 N CB 1.594 39.743 38.487 -0.562 0.000 1.242 34 N HN 0.242 nan 8.380 nan 0.000 0.488 35 P HA -0.132 nan 4.420 nan 0.000 0.219 35 P C 1.367 178.652 177.300 -0.025 0.000 1.146 35 P CA 1.250 64.320 63.100 -0.050 0.000 0.808 35 P CB 0.276 31.949 31.700 -0.045 0.000 0.779 36 S N -2.232 113.451 115.700 -0.029 0.000 2.527 36 S HA -0.005 4.464 4.470 -0.001 0.000 0.222 36 S C 0.624 175.232 174.600 0.012 0.000 0.985 36 S CA -0.156 58.038 58.200 -0.010 0.000 0.921 36 S CB -0.931 62.259 63.200 -0.016 0.000 0.772 36 S HN -0.013 nan 8.310 nan 0.000 0.529 37 D N 2.909 123.326 120.400 0.029 0.000 2.455 37 D HA 0.152 4.791 4.640 -0.001 0.000 0.241 37 D C -0.032 176.323 176.300 0.092 0.000 1.138 37 D CA 0.294 54.348 54.000 0.089 0.000 0.877 37 D CB 0.400 41.324 40.800 0.207 0.000 1.187 37 D HN 0.425 nan 8.370 nan 0.000 0.451 38 E N 1.831 122.074 120.200 0.073 0.000 2.324 38 E HA 0.175 4.524 4.350 -0.001 0.000 0.271 38 E C -0.434 176.206 176.600 0.068 0.000 1.028 38 E CA -0.188 56.245 56.400 0.057 0.000 0.890 38 E CB 0.540 30.262 29.700 0.037 0.000 1.004 38 E HN 0.374 nan 8.360 nan 0.000 0.431 39 I N 4.353 124.957 120.570 0.057 0.000 2.382 39 I HA 0.215 4.384 4.170 -0.001 0.000 0.286 39 I C -0.230 175.903 176.117 0.028 0.000 1.002 39 I CA -0.445 60.881 61.300 0.044 0.000 1.135 39 I CB 1.642 39.674 38.000 0.053 0.000 1.288 39 I HN 0.495 nan 8.210 nan 0.000 0.448 40 E N 6.962 127.173 120.200 0.019 0.000 2.158 40 E HA 0.454 4.803 4.350 -0.001 0.000 0.271 40 E C -1.138 175.462 176.600 0.001 0.000 0.911 40 E CA -0.753 55.657 56.400 0.016 0.000 0.767 40 E CB 1.386 31.100 29.700 0.023 0.000 1.120 40 E HN 0.363 nan 8.360 nan 0.000 0.405 41 I N 5.206 125.776 120.570 -0.000 0.000 2.336 41 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 41 I C -0.421 175.682 176.117 -0.022 0.000 0.991 41 I CA -0.824 60.466 61.300 -0.016 0.000 1.227 41 I CB 0.852 38.849 38.000 -0.004 0.000 1.366 41 I HN 0.529 nan 8.210 nan 0.000 0.466 42 L N 6.715 127.902 121.223 -0.060 0.000 2.318 42 L HA 0.453 4.792 4.340 -0.001 0.000 0.277 42 L C -0.555 176.266 176.870 -0.081 0.000 1.008 42 L CA -0.120 54.678 54.840 -0.069 0.000 0.846 42 L CB 0.939 42.928 42.059 -0.115 0.000 1.220 42 L HN 0.423 nan 8.230 nan 0.000 0.423 43 D N 3.571 123.957 120.400 -0.024 0.000 2.456 43 D HA 0.107 4.747 4.640 -0.001 0.000 0.219 43 D C 1.163 177.475 176.300 0.020 0.000 1.126 43 D CA -0.173 53.835 54.000 0.015 0.000 0.890 43 D CB 1.326 42.154 40.800 0.046 0.000 1.025 43 D HN 0.424 nan 8.370 nan 0.000 0.511 44 V N 2.533 122.439 119.914 -0.014 0.000 3.305 44 V HA -0.071 4.049 4.120 -0.001 0.000 0.269 44 V C 1.135 177.120 176.094 -0.182 0.000 1.157 44 V CA 0.947 63.194 62.300 -0.089 0.000 1.157 44 V CB -1.316 30.421 31.823 -0.144 0.000 0.772 44 V HN 0.414 nan 8.190 nan 0.000 0.498 45 Y N 1.370 121.691 120.300 0.034 0.000 2.510 45 Y HA 0.632 5.181 4.550 -0.001 0.000 0.273 45 Y C 1.925 177.854 175.900 0.049 0.000 1.119 45 Y CA 0.025 58.157 58.100 0.053 0.000 1.286 45 Y CB -0.139 38.362 38.460 0.068 0.000 1.061 45 Y HN 0.321 nan 8.280 nan 0.000 0.542 46 A N 1.339 124.247 122.820 0.146 0.000 2.488 46 A HA 0.128 4.448 4.320 -0.001 0.000 0.249 46 A C -1.506 176.123 177.584 0.075 0.000 1.083 46 A CA -1.055 51.044 52.037 0.103 0.000 0.768 46 A CB 0.005 19.050 19.000 0.075 0.000 1.017 46 A HN 0.143 nan 8.150 nan 0.000 0.496 47 P HA -0.164 nan 4.420 nan 0.000 0.216 47 P C 0.816 178.143 177.300 0.045 0.000 1.150 47 P CA 1.416 64.549 63.100 0.055 0.000 0.843 47 P CB 0.209 31.941 31.700 0.052 0.000 0.787 48 E N -1.340 118.887 120.200 0.045 0.000 2.204 48 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 48 E C 1.854 178.478 176.600 0.041 0.000 0.990 48 E CA 1.314 57.738 56.400 0.040 0.000 0.821 48 E CB -1.435 28.288 29.700 0.038 0.000 0.750 48 E HN 0.235 nan 8.360 nan 0.000 0.477 49 T N 0.431 115.010 114.554 0.041 0.000 2.962 49 T HA -0.100 4.250 4.350 -0.001 0.000 0.270 49 T C 0.629 175.356 174.700 0.045 0.000 1.088 49 T CA 0.721 62.846 62.100 0.040 0.000 1.127 49 T CB -0.478 68.410 68.868 0.032 0.000 0.883 49 T HN 0.286 nan 8.240 nan 0.000 0.493 53 E N 0.956 121.210 120.200 0.092 0.000 2.256 53 E HA 0.438 4.787 4.350 -0.001 0.000 0.268 53 E C -0.556 176.067 176.600 0.038 0.000 0.877 53 E CA -0.812 55.630 56.400 0.072 0.000 0.757 53 E CB 1.611 31.329 29.700 0.030 0.000 1.183 53 E HN 0.402 nan 8.360 nan 0.000 0.418 54 I N 5.224 125.832 120.570 0.063 0.000 2.671 54 I HA -0.004 4.166 4.170 -0.001 0.000 0.285 54 I C -0.099 175.975 176.117 -0.071 0.000 1.148 54 I CA 0.588 61.866 61.300 -0.037 0.000 1.386 54 I CB -0.311 37.734 38.000 0.076 0.000 1.406 54 I HN 0.504 nan 8.210 nan 0.000 0.540 55 D N 4.105 124.412 120.400 -0.154 0.000 2.798 55 D HA 0.122 4.761 4.640 -0.001 0.000 0.308 55 D C 0.587 176.795 176.300 -0.153 0.000 1.187 55 D CA -0.668 53.262 54.000 -0.116 0.000 1.033 55 D CB 0.452 41.199 40.800 -0.088 0.000 1.445 55 D HN 0.258 nan 8.370 nan 0.000 0.550 56 E N 0.067 120.200 120.200 -0.111 0.000 2.058 56 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 56 E C 1.333 177.844 176.600 -0.149 0.000 0.997 56 E CA 1.426 57.761 56.400 -0.109 0.000 0.801 56 E CB 0.028 29.685 29.700 -0.073 0.000 0.746 56 E HN 0.566 nan 8.360 nan 0.000 0.450 57 E N 0.039 120.146 120.200 -0.154 0.000 2.077 57 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 57 E C 2.208 178.642 176.600 -0.278 0.000 0.989 57 E CA 0.786 57.082 56.400 -0.173 0.000 0.800 57 E CB -0.108 29.509 29.700 -0.138 0.000 0.746 57 E HN 0.116 nan 8.360 nan 0.000 0.452 58 L N 0.981 121.970 121.223 -0.390 0.000 1.994 58 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 58 L C 2.174 178.467 176.870 -0.961 0.000 1.071 58 L CA 1.491 55.877 54.840 -0.757 0.000 0.745 58 L CB -0.534 41.001 42.059 -0.874 0.000 0.892 58 L HN 0.133 nan 8.230 nan 0.000 0.431 59 L N -0.924 119.933 121.223 -0.611 0.000 2.043 59 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 59 L C 2.677 179.464 176.870 -0.138 0.000 1.075 59 L CA 1.724 56.382 54.840 -0.303 0.000 0.752 59 L CB -0.874 41.113 42.059 -0.120 0.000 0.891 59 L HN 0.506 nan 8.230 nan 0.000 0.432 60 S N -0.140 115.468 115.700 -0.153 0.000 2.368 60 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 60 S C 2.216 176.774 174.600 -0.070 0.000 1.029 60 S CA 0.715 58.867 58.200 -0.081 0.000 0.988 60 S CB -0.502 62.650 63.200 -0.080 0.000 0.838 60 S HN 0.339 nan 8.310 nan 0.000 0.462 61 A N 1.529 124.260 122.820 -0.149 0.000 1.892 61 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 61 A C 2.050 179.674 177.584 0.066 0.000 1.188 61 A CA 1.726 53.706 52.037 -0.096 0.000 0.631 61 A CB -1.374 17.515 19.000 -0.185 0.000 0.822 61 A HN 0.766 nan 8.150 nan 0.000 0.447 62 W N -0.411 120.859 121.300 -0.050 0.000 2.388 62 W HA 0.014 4.673 4.660 -0.001 0.000 0.294 62 W C 2.531 179.036 176.519 -0.025 0.000 1.212 62 W CA 0.411 57.729 57.345 -0.046 0.000 1.271 62 W CB -1.599 27.810 29.460 -0.084 0.000 1.126 62 W HN 0.408 nan 8.180 nan 0.000 0.535 63 G N 0.689 109.606 108.800 0.194 0.000 2.511 63 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 63 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 63 G C 1.816 176.762 174.900 0.076 0.000 1.218 63 G CA 2.267 47.430 45.100 0.105 0.000 0.788 63 G HN 0.230 nan 8.290 nan 0.000 0.560 64 A N 0.390 123.243 122.820 0.055 0.000 1.971 64 A HA -0.091 4.228 4.320 -0.001 0.000 0.222 64 A C 2.447 180.067 177.584 0.060 0.000 1.182 64 A CA 1.807 53.868 52.037 0.040 0.000 0.649 64 A CB -0.417 18.591 19.000 0.013 0.000 0.818 64 A HN 0.404 nan 8.150 nan 0.000 0.458 65 L N -2.318 118.962 121.223 0.096 0.000 2.162 65 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 65 L C 2.738 179.655 176.870 0.079 0.000 1.086 65 L CA 0.834 55.738 54.840 0.107 0.000 0.778 65 L CB -0.481 41.674 42.059 0.160 0.000 0.928 65 L HN 0.330 nan 8.230 nan 0.000 0.446 66 R N 0.356 120.902 120.500 0.077 0.000 2.091 66 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 66 R C 2.364 178.687 176.300 0.038 0.000 1.136 66 R CA 1.617 57.746 56.100 0.049 0.000 0.959 66 R CB -0.281 30.050 30.300 0.051 0.000 0.856 66 R HN 0.379 nan 8.270 nan 0.000 0.437 67 A N -0.782 122.063 122.820 0.041 0.000 1.832 67 A HA 0.058 4.378 4.320 -0.001 0.000 0.214 67 A C 1.388 178.989 177.584 0.028 0.000 1.200 67 A CA 1.680 53.734 52.037 0.030 0.000 0.610 67 A CB -0.266 18.750 19.000 0.027 0.000 0.842 67 A HN 0.494 nan 8.150 nan 0.000 0.444 68 G N -2.604 106.217 108.800 0.035 0.000 2.828 68 G HA2 0.462 4.421 3.960 -0.001 0.000 0.226 68 G HA3 0.462 4.421 3.960 -0.001 0.000 0.226 68 G C 0.007 174.929 174.900 0.037 0.000 1.090 68 G CA 0.116 45.237 45.100 0.036 0.000 1.035 68 G HN 1.138 nan 8.290 nan 0.000 0.578 69 A N 0.179 123.024 122.820 0.041 0.000 2.351 69 A HA 0.874 5.193 4.320 -0.001 0.000 0.257 69 A C 0.999 178.619 177.584 0.061 0.000 1.087 69 A CA 0.536 52.596 52.037 0.037 0.000 0.798 69 A CB 0.663 19.676 19.000 0.022 0.000 1.033 69 A HN 1.989 nan 8.150 nan 0.000 0.488 70 A N 0.752 123.607 122.820 0.058 0.000 2.401 70 A HA 0.437 4.757 4.320 -0.001 0.000 0.259 70 A C 0.634 178.291 177.584 0.121 0.000 1.103 70 A CA -0.227 51.867 52.037 0.094 0.000 0.789 70 A CB -0.379 18.666 19.000 0.075 0.000 1.035 70 A HN 1.443 nan 8.150 nan 0.000 0.491 71 F N 1.388 121.353 119.950 0.025 0.000 2.257 71 F HA -0.233 4.294 4.527 -0.001 0.000 0.302 71 F C 1.505 177.319 175.800 0.023 0.000 1.056 71 F CA 2.460 60.478 58.000 0.030 0.000 1.353 71 F CB 0.129 39.151 39.000 0.036 0.000 1.064 71 F HN 0.747 nan 8.300 nan 0.000 0.520 72 E N -1.086 119.134 120.200 0.033 0.000 2.442 72 E HA -0.008 4.342 4.350 -0.001 0.000 0.195 72 E C 1.861 178.418 176.600 -0.072 0.000 1.030 72 E CA 0.968 57.346 56.400 -0.037 0.000 0.869 72 E CB -0.191 29.540 29.700 0.052 0.000 0.857 72 E HN 0.252 nan 8.360 nan 0.000 0.505 73 T N 0.532 115.052 114.554 -0.057 0.000 3.160 73 T HA 0.124 4.474 4.350 -0.001 0.000 0.257 73 T C 0.575 175.221 174.700 -0.091 0.000 1.147 73 T CA 0.231 62.298 62.100 -0.055 0.000 1.064 73 T CB -0.050 68.803 68.868 -0.024 0.000 0.949 73 T HN 0.006 nan 8.240 nan 0.000 0.526 74 L N 1.954 123.080 121.223 -0.161 0.000 2.379 74 L HA 0.400 4.739 4.340 -0.001 0.000 0.269 74 L C 0.978 177.741 176.870 -0.178 0.000 1.084 74 L CA -0.971 53.757 54.840 -0.185 0.000 0.802 74 L CB 0.715 42.602 42.059 -0.285 0.000 1.175 74 L HN 0.130 nan 8.230 nan 0.000 0.448 75 S N 0.114 115.732 115.700 -0.137 0.000 2.566 75 S HA -0.054 4.415 4.470 -0.001 0.000 0.280 75 S C 1.011 175.532 174.600 -0.131 0.000 1.343 75 S CA -0.215 57.919 58.200 -0.111 0.000 1.036 75 S CB 0.854 64.004 63.200 -0.084 0.000 0.866 75 S HN 0.822 nan 8.310 nan 0.000 0.526 76 E N 2.189 122.333 120.200 -0.094 0.000 2.147 76 E HA -0.314 4.036 4.350 -0.001 0.000 0.199 76 E C 1.545 178.105 176.600 -0.067 0.000 1.005 76 E CA 2.050 58.405 56.400 -0.076 0.000 0.810 76 E CB -0.406 29.270 29.700 -0.040 0.000 0.736 76 E HN 0.877 nan 8.360 nan 0.000 0.460 77 N N -0.451 118.211 118.700 -0.063 0.000 2.250 77 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 77 N C 1.988 177.459 175.510 -0.066 0.000 1.017 77 N CA 0.660 53.681 53.050 -0.049 0.000 0.866 77 N CB 0.020 38.481 38.487 -0.042 0.000 0.985 77 N HN 0.162 nan 8.380 nan 0.000 0.429 78 Q N 0.744 120.483 119.800 -0.102 0.000 2.084 78 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 78 Q C 1.856 177.782 176.000 -0.124 0.000 0.978 78 Q CA 1.322 57.048 55.803 -0.128 0.000 0.844 78 Q CB 0.060 28.705 28.738 -0.155 0.000 0.898 78 Q HN 0.451 nan 8.270 nan 0.000 0.426 79 Q N -0.125 119.551 119.800 -0.207 0.000 2.119 79 Q HA -0.217 4.123 4.340 -0.001 0.000 0.201 79 Q C 2.025 178.077 176.000 0.087 0.000 0.972 79 Q CA 1.146 56.770 55.803 -0.299 0.000 0.847 79 Q CB 0.020 28.435 28.738 -0.538 0.000 0.903 79 Q HN 0.341 nan 8.270 nan 0.000 0.433 80 Q N 0.716 120.543 119.800 0.046 0.000 2.050 80 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 80 Q C 1.744 177.814 176.000 0.117 0.000 0.980 80 Q CA 1.448 57.308 55.803 0.095 0.000 0.840 80 Q CB 0.220 28.987 28.738 0.048 0.000 0.898 80 Q HN 0.171 nan 8.270 nan 0.000 0.424 81 K N -0.820 119.623 120.400 0.071 0.000 2.001 81 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 81 K C 2.042 178.737 176.600 0.158 0.000 1.048 81 K CA 1.303 57.635 56.287 0.076 0.000 0.932 81 K CB -0.149 32.335 32.500 -0.026 0.000 0.715 81 K HN 0.028 nan 8.250 nan 0.000 0.437 82 V N 1.566 121.570 119.914 0.150 0.000 2.278 82 V HA -0.332 3.788 4.120 -0.001 0.000 0.251 82 V C 2.330 178.647 176.094 0.371 0.000 1.062 82 V CA 2.293 64.771 62.300 0.298 0.000 1.038 82 V CB -0.690 31.352 31.823 0.364 0.000 0.646 82 V HN 0.424 nan 8.190 nan 0.000 0.447 83 A N -0.353 122.671 122.820 0.339 0.000 1.929 83 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 83 A C 2.271 179.986 177.584 0.219 0.000 1.176 83 A CA 1.722 53.914 52.037 0.259 0.000 0.628 83 A CB -0.468 18.683 19.000 0.251 0.000 0.816 83 A HN 0.455 nan 8.150 nan 0.000 0.444 84 R N -0.778 119.851 120.500 0.216 0.000 2.073 84 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 84 R C 1.761 178.195 176.300 0.223 0.000 1.134 84 R CA 1.883 58.093 56.100 0.184 0.000 0.952 84 R CB -1.020 29.371 30.300 0.152 0.000 0.850 84 R HN 0.474 nan 8.270 nan 0.000 0.433 85 F N 1.247 121.284 119.950 0.145 0.000 2.065 85 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 85 F C 1.691 177.579 175.800 0.147 0.000 1.112 85 F CA 2.117 60.221 58.000 0.172 0.000 1.212 85 F CB -0.349 38.817 39.000 0.276 0.000 0.975 85 F HN 0.141 nan 8.300 nan 0.000 0.476 86 N N 0.593 119.535 118.700 0.403 0.000 2.166 86 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 86 N C 1.757 177.328 175.510 0.102 0.000 1.019 86 N CA 1.578 54.766 53.050 0.230 0.000 0.856 86 N CB -0.515 38.097 38.487 0.209 0.000 0.993 86 N HN 0.503 nan 8.380 nan 0.000 0.426 87 E N 0.394 120.656 120.200 0.104 0.000 2.085 87 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 87 E C 1.976 178.615 176.600 0.066 0.000 0.994 87 E CA 0.704 57.150 56.400 0.077 0.000 0.801 87 E CB -0.078 29.673 29.700 0.085 0.000 0.743 87 E HN 0.273 nan 8.360 nan 0.000 0.453 88 L N 0.329 121.576 121.223 0.039 0.000 2.056 88 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 88 L C 2.546 179.418 176.870 0.005 0.000 1.078 88 L CA 1.295 56.158 54.840 0.039 0.000 0.749 88 L CB -0.482 41.568 42.059 -0.016 0.000 0.901 88 L HN 0.172 nan 8.230 nan 0.000 0.433 89 T N -1.041 113.449 114.554 -0.106 0.000 2.684 89 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 89 T C 1.433 176.182 174.700 0.082 0.000 1.036 89 T CA 1.596 63.663 62.100 -0.056 0.000 1.148 89 T CB -0.294 68.536 68.868 -0.064 0.000 0.863 89 T HN 0.308 nan 8.240 nan 0.000 0.436 90 D N 0.775 121.210 120.400 0.059 0.000 2.144 90 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 90 D C 2.194 178.534 176.300 0.066 0.000 0.978 90 D CA 0.801 54.832 54.000 0.052 0.000 0.833 90 D CB -0.441 40.380 40.800 0.034 0.000 0.961 90 D HN 0.482 nan 8.370 nan 0.000 0.470 91 Q N -0.323 119.538 119.800 0.102 0.000 2.045 91 Q HA -0.220 4.119 4.340 -0.001 0.000 0.206 91 Q C 2.154 178.255 176.000 0.168 0.000 0.991 91 Q CA 1.298 57.177 55.803 0.127 0.000 0.851 91 Q CB -0.324 28.512 28.738 0.162 0.000 0.911 91 Q HN 0.259 nan 8.270 nan 0.000 0.418 92 F N 0.913 120.929 119.950 0.110 0.000 2.095 92 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 92 F C 1.735 177.570 175.800 0.059 0.000 1.104 92 F CA 1.561 59.638 58.000 0.129 0.000 1.232 92 F CB -0.343 38.700 39.000 0.072 0.000 0.987 92 F HN 0.098 nan 8.300 nan 0.000 0.475 93 L N 0.119 121.267 121.223 -0.125 0.000 2.131 93 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 93 L C 2.695 179.445 176.870 -0.199 0.000 1.092 93 L CA 1.430 56.133 54.840 -0.228 0.000 0.759 93 L CB -0.924 41.102 42.059 -0.055 0.000 0.903 93 L HN 0.380 nan 8.230 nan 0.000 0.435 94 S N -0.163 115.470 115.700 -0.112 0.000 2.453 94 S HA 0.041 4.511 4.470 -0.001 0.000 0.231 94 S C 1.116 175.662 174.600 -0.090 0.000 1.005 94 S CA 0.243 58.398 58.200 -0.075 0.000 0.949 94 S CB -0.318 62.868 63.200 -0.023 0.000 0.774 94 S HN 0.244 nan 8.310 nan 0.000 0.510 95 A N 1.630 124.370 122.820 -0.132 0.000 2.366 95 A HA 0.399 4.718 4.320 -0.001 0.000 0.272 95 A C 0.706 178.205 177.584 -0.141 0.000 1.135 95 A CA -0.425 51.550 52.037 -0.103 0.000 0.804 95 A CB 0.308 19.277 19.000 -0.052 0.000 1.064 95 A HN 0.335 nan 8.150 nan 0.000 0.499 96 D N 1.292 121.644 120.400 -0.080 0.000 2.213 96 D HA 0.026 4.666 4.640 -0.001 0.000 0.205 96 D C 0.168 176.421 176.300 -0.078 0.000 0.961 96 D CA 1.333 55.283 54.000 -0.083 0.000 0.853 96 D CB 0.307 41.075 40.800 -0.055 0.000 0.967 96 D HN 0.602 nan 8.370 nan 0.000 0.496 97 K N 0.113 120.492 120.400 -0.035 0.000 2.435 97 K HA 0.572 4.892 4.320 -0.001 0.000 0.251 97 K C -1.323 175.356 176.600 0.133 0.000 0.954 97 K CA -0.711 55.588 56.287 0.021 0.000 0.820 97 K CB 3.720 36.178 32.500 -0.070 0.000 1.292 97 K HN -0.235 nan 8.250 nan 0.000 0.436 98 V N 1.984 122.046 119.914 0.248 0.000 2.709 98 V HA 0.500 4.620 4.120 -0.001 0.000 0.308 98 V C -1.589 174.554 176.094 0.081 0.000 1.062 98 V CA -0.717 61.689 62.300 0.176 0.000 0.901 98 V CB 1.943 33.939 31.823 0.287 0.000 1.003 98 V HN 0.527 nan 8.190 nan 0.000 0.425 99 V N 8.175 128.044 119.914 -0.074 0.000 2.448 99 V HA 0.645 4.764 4.120 -0.001 0.000 0.295 99 V C -0.516 175.430 176.094 -0.247 0.000 1.025 99 V CA -0.383 61.751 62.300 -0.277 0.000 0.859 99 V CB 1.606 33.154 31.823 -0.458 0.000 0.988 99 V HN 0.790 nan 8.190 nan 0.000 0.431 100 I N 6.740 127.172 120.570 -0.230 0.000 2.378 100 I HA 0.767 4.936 4.170 -0.001 0.000 0.291 100 I C 0.187 176.259 176.117 -0.074 0.000 0.992 100 I CA -0.393 60.803 61.300 -0.173 0.000 1.154 100 I CB 1.809 39.725 38.000 -0.139 0.000 1.315 100 I HN 0.719 nan 8.210 nan 0.000 0.448 101 A N 7.054 129.822 122.820 -0.087 0.000 2.343 101 A HA 0.797 5.116 4.320 -0.001 0.000 0.308 101 A C -0.909 176.661 177.584 -0.023 0.000 1.092 101 A CA -0.555 51.443 52.037 -0.064 0.000 0.751 101 A CB 0.902 19.846 19.000 -0.093 0.000 1.203 101 A HN 0.807 nan 8.150 nan 0.000 0.452 102 N N 2.355 121.042 118.700 -0.021 0.000 2.591 102 N HA 0.578 5.318 4.740 -0.001 0.000 0.263 102 N C -3.653 171.764 175.510 -0.156 0.000 1.308 102 N CA -1.388 51.610 53.050 -0.086 0.000 0.837 102 N CB 2.340 40.788 38.487 -0.064 0.000 1.548 102 N HN 0.305 nan 8.380 nan 0.000 0.493 106 N N 2.784 121.570 118.700 0.144 0.000 2.756 106 N HA -0.212 4.527 4.740 -0.001 0.000 0.248 106 N C 0.500 175.992 175.510 -0.030 0.000 1.062 106 N CA 1.539 54.612 53.050 0.038 0.000 0.696 106 N CB -1.372 37.124 38.487 0.015 0.000 0.946 106 N HN 0.843 nan 8.380 nan 0.000 0.548 107 L N -4.235 116.965 121.223 -0.038 0.000 4.232 107 L HA -0.306 4.033 4.340 -0.001 0.000 0.415 107 L C 0.441 177.249 176.870 -0.103 0.000 1.168 107 L CA 1.121 55.905 54.840 -0.094 0.000 0.966 107 L CB -1.283 40.724 42.059 -0.087 0.000 2.052 107 L HN 0.539 nan 8.230 nan 0.000 0.887 108 N N -1.225 117.444 118.700 -0.053 0.000 2.732 108 N HA 0.590 5.329 4.740 -0.001 0.000 0.259 108 N C -0.626 174.921 175.510 0.062 0.000 1.402 108 N CA 0.024 53.072 53.050 -0.003 0.000 0.829 108 N CB 2.102 40.481 38.487 -0.181 0.000 1.495 108 N HN -0.051 nan 8.380 nan 0.000 0.511 109 V N -0.010 119.964 119.914 0.100 0.000 2.843 109 V HA 0.479 4.599 4.120 -0.001 0.000 0.305 109 V C -2.083 174.061 176.094 0.084 0.000 1.065 109 V CA -1.096 61.262 62.300 0.098 0.000 1.116 109 V CB -0.283 31.639 31.823 0.165 0.000 0.968 109 V HN 0.564 nan 8.190 nan 0.000 0.487 110 P HA 0.124 nan 4.420 nan 0.000 0.269 110 P C 1.288 178.700 177.300 0.186 0.000 1.217 110 P CA 0.581 63.790 63.100 0.182 0.000 0.783 110 P CB 0.318 32.059 31.700 0.068 0.000 0.898 111 T N -0.269 114.421 114.554 0.227 0.000 2.635 111 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 111 T C 1.553 176.288 174.700 0.059 0.000 1.040 111 T CA 1.114 63.293 62.100 0.131 0.000 1.156 111 T CB -0.551 68.397 68.868 0.133 0.000 0.863 111 T HN 0.249 nan 8.240 nan 0.000 0.430 112 R N 0.719 121.193 120.500 -0.042 0.000 2.189 112 R HA 0.178 4.517 4.340 -0.001 0.000 0.223 112 R C 2.371 178.645 176.300 -0.043 0.000 1.092 112 R CA 0.540 56.512 56.100 -0.213 0.000 0.989 112 R CB -1.006 28.806 30.300 -0.813 0.000 0.876 112 R HN 0.389 nan 8.270 nan 0.000 0.457 113 L N 1.567 122.820 121.223 0.049 0.000 2.072 113 L HA -0.089 4.251 4.340 -0.001 0.000 0.205 113 L C 2.260 179.254 176.870 0.206 0.000 1.079 113 L CA 1.815 56.742 54.840 0.145 0.000 0.752 113 L CB -0.551 41.584 42.059 0.126 0.000 0.906 113 L HN -0.096 nan 8.230 nan 0.000 0.436 114 K N 0.321 120.815 120.400 0.157 0.000 2.063 114 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 114 K C 1.979 178.660 176.600 0.135 0.000 1.048 114 K CA 1.772 58.154 56.287 0.158 0.000 0.928 114 K CB -0.679 31.876 32.500 0.091 0.000 0.713 114 K HN 0.368 nan 8.250 nan 0.000 0.442 115 A N -0.186 122.701 122.820 0.111 0.000 1.908 115 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 115 A C 2.167 179.817 177.584 0.110 0.000 1.181 115 A CA 1.657 53.757 52.037 0.106 0.000 0.627 115 A CB -1.221 17.821 19.000 0.071 0.000 0.818 115 A HN 0.699 nan 8.150 nan 0.000 0.445 116 W N 0.507 121.782 121.300 -0.041 0.000 2.381 116 W HA -0.138 4.522 4.660 -0.001 0.000 0.301 116 W C 1.980 178.435 176.519 -0.107 0.000 1.205 116 W CA 1.934 59.229 57.345 -0.082 0.000 1.285 116 W CB -0.438 28.973 29.460 -0.081 0.000 1.133 116 W HN 0.092 nan 8.180 nan 0.000 0.521 117 V N 1.342 121.181 119.914 -0.125 0.000 2.392 117 V HA -0.340 3.780 4.120 -0.001 0.000 0.249 117 V C 2.057 177.972 176.094 -0.298 0.000 1.059 117 V CA 2.418 64.518 62.300 -0.334 0.000 1.051 117 V CB -0.944 30.868 31.823 -0.019 0.000 0.658 117 V HN 0.094 nan 8.190 nan 0.000 0.455 118 D N 0.272 120.615 120.400 -0.096 0.000 2.182 118 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 118 D C 2.331 178.591 176.300 -0.067 0.000 0.986 118 D CA 2.022 56.046 54.000 0.041 0.000 0.847 118 D CB -0.378 40.553 40.800 0.218 0.000 0.942 118 D HN 0.657 nan 8.370 nan 0.000 0.467 119 T N -1.029 113.258 114.554 -0.444 0.000 3.055 119 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 119 T C 1.942 176.247 174.700 -0.658 0.000 1.111 119 T CA 0.432 62.002 62.100 -0.884 0.000 1.118 119 T CB -0.436 67.909 68.868 -0.872 0.000 0.909 119 T HN 0.423 nan 8.240 nan 0.000 0.501 120 I N -2.397 117.752 120.570 -0.701 0.000 3.956 120 I HA 0.494 4.664 4.170 -0.001 0.000 0.333 120 I C 0.191 176.089 176.117 -0.365 0.000 1.302 120 I CA -0.526 60.346 61.300 -0.712 0.000 1.122 120 I CB -0.081 37.063 38.000 -1.426 0.000 1.013 120 I HN -0.073 nan 8.210 nan 0.000 0.405 121 N N 1.538 120.140 118.700 -0.164 0.000 2.936 121 N HA 0.427 5.166 4.740 -0.001 0.000 0.243 121 N C -1.481 174.209 175.510 0.299 0.000 1.149 121 N CA -0.173 52.937 53.050 0.101 0.000 0.914 121 N CB 1.189 39.683 38.487 0.011 0.000 1.179 121 N HN 0.094 nan 8.380 nan 0.000 0.502 122 V N 1.333 121.383 119.914 0.227 0.000 2.483 122 V HA 0.652 4.771 4.120 -0.001 0.000 0.297 122 V C 0.180 176.016 176.094 -0.430 0.000 1.027 122 V CA -1.348 60.950 62.300 -0.004 0.000 0.855 122 V CB 1.384 33.200 31.823 -0.011 0.000 0.995 122 V HN 0.562 nan 8.190 nan 0.000 0.424 123 A N 3.393 125.789 122.820 -0.705 0.000 2.477 123 A HA 0.553 4.873 4.320 -0.001 0.000 0.246 123 A C 1.520 178.742 177.584 -0.603 0.000 1.078 123 A CA 0.755 52.080 52.037 -1.187 0.000 0.770 123 A CB -0.184 18.357 19.000 -0.765 0.000 1.011 123 A HN 2.299 nan 8.150 nan 0.000 0.494 124 G N 1.588 110.052 108.800 -0.560 0.000 2.189 124 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.267 124 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.267 124 G C 0.810 175.576 174.900 -0.224 0.000 0.975 124 G CA 1.152 46.072 45.100 -0.300 0.000 0.644 124 G HN 0.805 nan 8.290 nan 0.000 0.537 125 K N -1.723 118.530 120.400 -0.245 0.000 2.410 125 K HA 0.159 4.479 4.320 -0.001 0.000 0.204 125 K C 2.365 178.919 176.600 -0.077 0.000 1.268 125 K CA 1.099 57.311 56.287 -0.126 0.000 0.896 125 K CB 0.354 32.806 32.500 -0.080 0.000 1.401 125 K HN 0.392 nan 8.250 nan 0.000 0.479 126 T N -1.166 113.347 114.554 -0.068 0.000 2.959 126 T HA 0.240 4.589 4.350 -0.001 0.000 0.254 126 T C 0.204 174.935 174.700 0.052 0.000 1.003 126 T CA -0.489 61.642 62.100 0.053 0.000 0.950 126 T CB -0.030 68.928 68.868 0.149 0.000 1.090 126 T HN 0.123 nan 8.240 nan 0.000 0.503 127 F N 0.838 120.668 119.950 -0.199 0.000 2.662 127 F HA 0.766 5.293 4.527 -0.001 0.000 0.312 127 F C -1.645 173.964 175.800 -0.318 0.000 1.113 127 F CA -1.227 56.575 58.000 -0.330 0.000 0.951 127 F CB 1.578 40.257 39.000 -0.534 0.000 1.344 127 F HN 0.205 nan 8.300 nan 0.000 0.462 128 Q N 1.266 120.873 119.800 -0.323 0.000 2.416 128 Q HA 0.483 4.823 4.340 -0.001 0.000 0.281 128 Q C -2.263 173.609 176.000 -0.214 0.000 1.067 128 Q CA -1.024 54.547 55.803 -0.387 0.000 0.809 128 Q CB 2.504 31.119 28.738 -0.206 0.000 1.418 128 Q HN 0.747 nan 8.270 nan 0.000 0.411 129 Y N 1.382 121.683 120.300 0.001 0.000 2.359 129 Y HA 0.393 4.942 4.550 -0.001 0.000 0.334 129 Y C 0.755 176.669 175.900 0.023 0.000 1.058 129 Y CA 0.236 58.373 58.100 0.061 0.000 1.244 129 Y CB 1.440 39.934 38.460 0.058 0.000 1.187 129 Y HN 0.778 nan 8.280 nan 0.000 0.510 130 T N -1.666 112.995 114.554 0.180 0.000 2.888 130 T HA 0.671 5.020 4.350 -0.001 0.000 0.288 130 T C 0.992 175.747 174.700 0.092 0.000 1.063 130 T CA -0.460 61.699 62.100 0.098 0.000 1.010 130 T CB 1.506 70.407 68.868 0.055 0.000 1.214 130 T HN 0.578 nan 8.240 nan 0.000 0.533 131 A N -0.136 122.719 122.820 0.057 0.000 2.070 131 A HA 0.019 4.338 4.320 -0.001 0.000 0.220 131 A C 1.765 179.377 177.584 0.047 0.000 1.159 131 A CA 1.309 53.373 52.037 0.045 0.000 0.656 131 A CB -0.845 18.172 19.000 0.029 0.000 0.800 131 A HN 0.907 nan 8.150 nan 0.000 0.453 132 E N -1.245 118.986 120.200 0.051 0.000 2.474 132 E HA 0.389 4.738 4.350 -0.001 0.000 0.195 132 E C 0.724 177.364 176.600 0.067 0.000 1.039 132 E CA 0.182 56.611 56.400 0.048 0.000 0.881 132 E CB 0.195 29.915 29.700 0.035 0.000 0.970 132 E HN 0.661 nan 8.360 nan 0.000 0.486 133 G N 1.933 110.792 108.800 0.097 0.000 2.434 133 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.671 133 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.671 133 G C -3.062 171.944 174.900 0.176 0.000 1.280 133 G CA -1.303 43.882 45.100 0.142 0.000 0.975 133 G HN -0.140 nan 8.290 nan 0.000 0.510 134 P HA 0.464 nan 4.420 nan 0.000 0.275 134 P C -0.711 176.587 177.300 -0.003 0.000 1.228 134 P CA -0.031 63.181 63.100 0.185 0.000 0.786 134 P CB 0.909 32.793 31.700 0.308 0.000 0.927 135 K N 2.436 122.792 120.400 -0.074 0.000 2.464 135 K HA 0.487 4.806 4.320 -0.001 0.000 0.253 135 K C -2.751 173.735 176.600 -0.191 0.000 0.933 135 K CA -2.403 53.805 56.287 -0.131 0.000 0.801 135 K CB 1.774 34.239 32.500 -0.059 0.000 1.271 135 K HN 0.227 nan 8.250 nan 0.000 0.430 136 P HA 0.215 nan 4.420 nan 0.000 0.272 136 P C 0.234 177.471 177.300 -0.106 0.000 1.223 136 P CA -0.258 62.730 63.100 -0.188 0.000 0.784 136 P CB 0.873 32.477 31.700 -0.161 0.000 0.923 137 L N -0.081 121.096 121.223 -0.077 0.000 2.766 137 L HA 0.136 4.475 4.340 -0.001 0.000 0.242 137 L C 1.205 178.048 176.870 -0.044 0.000 1.136 137 L CA 0.261 55.062 54.840 -0.065 0.000 0.933 137 L CB 0.213 42.222 42.059 -0.083 0.000 1.241 137 L HN 0.471 nan 8.230 nan 0.000 0.522 138 T N -2.263 112.275 114.554 -0.025 0.000 2.945 138 T HA 0.659 5.009 4.350 -0.001 0.000 0.286 138 T C -0.118 174.562 174.700 -0.033 0.000 1.025 138 T CA -0.473 61.608 62.100 -0.031 0.000 1.039 138 T CB 2.333 71.192 68.868 -0.016 0.000 1.068 138 T HN 0.098 nan 8.240 nan 0.000 0.497 139 S N -0.466 115.208 115.700 -0.043 0.000 2.570 139 S HA 0.668 5.137 4.470 -0.001 0.000 0.270 139 S C 0.827 175.401 174.600 -0.042 0.000 1.149 139 S CA -0.123 58.057 58.200 -0.034 0.000 0.837 139 S CB 0.974 64.155 63.200 -0.032 0.000 1.124 139 S HN 2.400 nan 8.310 nan 0.000 0.465 140 G N 0.926 109.706 108.800 -0.032 0.000 2.189 140 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.267 140 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.267 140 G C -0.083 174.788 174.900 -0.049 0.000 0.975 140 G CA 0.732 45.809 45.100 -0.038 0.000 0.644 140 G HN 0.876 nan 8.290 nan 0.000 0.537 141 K N 0.259 120.632 120.400 -0.045 0.000 2.202 141 K HA 0.544 4.863 4.320 -0.001 0.000 0.264 141 K C 0.344 176.940 176.600 -0.006 0.000 1.010 141 K CA 0.027 56.287 56.287 -0.046 0.000 0.940 141 K CB 0.793 33.257 32.500 -0.060 0.000 0.983 141 K HN 0.176 nan 8.250 nan 0.000 0.475 142 K N 0.527 120.918 120.400 -0.015 0.000 2.318 142 K HA 0.601 4.921 4.320 -0.001 0.000 0.249 142 K C -1.246 175.501 176.600 0.246 0.000 0.942 142 K CA -0.816 55.492 56.287 0.035 0.000 0.808 142 K CB 2.186 34.538 32.500 -0.247 0.000 1.189 142 K HN 0.656 nan 8.250 nan 0.000 0.428 143 A N 2.039 125.074 122.820 0.358 0.000 2.435 143 A HA 0.703 5.023 4.320 -0.001 0.000 0.304 143 A C -1.851 175.810 177.584 0.128 0.000 1.064 143 A CA -0.679 51.541 52.037 0.306 0.000 0.727 143 A CB 1.239 20.337 19.000 0.163 0.000 1.284 143 A HN 0.543 nan 8.150 nan 0.000 0.415 144 L N 1.713 122.763 121.223 -0.288 0.000 2.376 144 L HA 0.458 4.797 4.340 -0.001 0.000 0.275 144 L C -0.643 175.963 176.870 -0.440 0.000 0.987 144 L CA -0.059 54.362 54.840 -0.699 0.000 0.828 144 L CB 1.379 42.482 42.059 -1.594 0.000 1.249 144 L HN 0.825 nan 8.230 nan 0.000 0.409 145 H N 6.051 124.851 119.070 -0.449 0.000 2.597 145 H HA 0.471 5.027 4.556 -0.001 0.000 0.303 145 H C -0.965 174.107 175.328 -0.426 0.000 1.057 145 H CA -0.747 55.111 56.048 -0.318 0.000 1.261 145 H CB 0.927 30.627 29.762 -0.104 0.000 1.397 145 H HN 0.640 nan 8.280 nan 0.000 0.461 146 I N 5.476 125.826 120.570 -0.366 0.000 2.312 146 I HA 0.162 4.332 4.170 -0.001 0.000 0.290 146 I C -0.334 175.583 176.117 -0.333 0.000 1.008 146 I CA -0.076 60.975 61.300 -0.415 0.000 1.226 146 I CB 1.399 39.193 38.000 -0.342 0.000 1.371 146 I HN 0.555 nan 8.210 nan 0.000 0.468 147 Q N 4.805 124.437 119.800 -0.281 0.000 2.315 147 Q HA 0.417 4.757 4.340 -0.001 0.000 0.273 147 Q C -1.556 174.437 176.000 -0.012 0.000 1.053 147 Q CA -0.532 55.179 55.803 -0.155 0.000 0.817 147 Q CB 2.470 31.050 28.738 -0.264 0.000 1.326 147 Q HN 0.587 nan 8.270 nan 0.000 0.423 148 S N 2.899 118.574 115.700 -0.042 0.000 2.442 148 S HA 0.550 5.019 4.470 -0.001 0.000 0.297 148 S C -1.033 173.546 174.600 -0.035 0.000 1.131 148 S CA -0.569 57.619 58.200 -0.019 0.000 1.092 148 S CB 0.407 63.598 63.200 -0.014 0.000 0.998 148 S HN 0.616 nan 8.310 nan 0.000 0.478 149 N N 2.580 121.261 118.700 -0.033 0.000 2.314 149 N HA 0.347 5.086 4.740 -0.001 0.000 0.304 149 N C 1.104 176.579 175.510 -0.059 0.000 1.073 149 N CA -0.507 52.524 53.050 -0.031 0.000 0.822 149 N CB 1.448 39.940 38.487 0.007 0.000 1.280 149 N HN 0.659 nan 8.380 nan 0.000 0.489 150 G N 0.654 109.440 108.800 -0.024 0.000 2.459 150 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.217 150 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.217 150 G C 0.661 175.313 174.900 -0.414 0.000 1.183 150 G CA 1.022 46.055 45.100 -0.112 0.000 0.776 150 G HN 0.597 nan 8.290 nan 0.000 0.552 151 G N -1.484 107.068 108.800 -0.413 0.000 2.613 151 G HA2 0.521 4.481 3.960 -0.001 0.000 0.303 151 G HA3 0.521 4.481 3.960 -0.001 0.000 0.303 151 G C -1.261 173.329 174.900 -0.517 0.000 1.312 151 G CA -1.095 43.489 45.100 -0.861 0.000 1.036 151 G HN 0.041 nan 8.290 nan 0.000 0.513 152 F N 0.399 120.162 119.950 -0.312 0.000 2.371 152 F HA 0.417 4.943 4.527 -0.001 0.000 0.363 152 F C -0.363 175.275 175.800 -0.270 0.000 1.122 152 F CA -0.275 57.647 58.000 -0.129 0.000 1.129 152 F CB 0.900 39.888 39.000 -0.020 0.000 1.173 152 F HN 0.189 nan 8.300 nan 0.000 0.489 153 Y N 1.184 121.529 120.300 0.074 0.000 2.419 153 Y HA 0.354 4.904 4.550 -0.001 0.000 0.328 153 Y C 0.679 176.585 175.900 0.010 0.000 1.162 153 Y CA -0.886 57.220 58.100 0.010 0.000 1.174 153 Y CB 1.088 39.497 38.460 -0.085 0.000 1.228 153 Y HN 0.331 nan 8.280 nan 0.000 0.473 154 E N 1.745 122.028 120.200 0.138 0.000 2.341 154 E HA 0.189 4.539 4.350 -0.001 0.000 0.279 154 E C 1.016 177.647 176.600 0.052 0.000 1.395 154 E CA 0.070 56.526 56.400 0.093 0.000 1.648 154 E CB 0.053 29.799 29.700 0.076 0.000 1.524 154 E HN 0.956 nan 8.360 nan 0.000 0.462 155 G N 1.828 110.596 108.800 -0.053 0.000 2.186 155 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.266 155 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.266 155 G C 1.104 175.953 174.900 -0.086 0.000 0.982 155 G CA 1.056 46.052 45.100 -0.173 0.000 0.670 155 G HN 0.419 nan 8.290 nan 0.000 0.533 156 K N 0.975 121.374 120.400 -0.002 0.000 2.404 156 K HA 0.071 4.391 4.320 -0.001 0.000 0.194 156 K C 0.916 177.551 176.600 0.058 0.000 1.023 156 K CA 0.390 56.704 56.287 0.045 0.000 1.094 156 K CB 0.023 32.575 32.500 0.086 0.000 0.841 156 K HN 0.654 nan 8.250 nan 0.000 0.523 157 D N -0.320 120.072 120.400 -0.014 0.000 2.382 157 D HA -0.131 4.508 4.640 -0.001 0.000 0.240 157 D C 0.833 177.123 176.300 -0.017 0.000 1.146 157 D CA -0.264 53.669 54.000 -0.110 0.000 0.897 157 D CB 0.599 41.069 40.800 -0.550 0.000 1.197 157 D HN 0.008 nan 8.370 nan 0.000 0.432 158 F N 1.364 121.256 119.950 -0.096 0.000 2.126 158 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 158 F C 2.480 178.284 175.800 0.006 0.000 1.096 158 F CA 2.186 60.166 58.000 -0.034 0.000 1.255 158 F CB -0.114 38.858 39.000 -0.046 0.000 0.997 158 F HN 0.533 nan 8.300 nan 0.000 0.479 159 A N -0.265 122.706 122.820 0.252 0.000 1.877 159 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 159 A C 2.330 180.046 177.584 0.220 0.000 1.186 159 A CA 2.199 54.386 52.037 0.251 0.000 0.620 159 A CB -1.418 17.673 19.000 0.151 0.000 0.822 159 A HN 0.517 nan 8.150 nan 0.000 0.443 160 S N -1.217 114.578 115.700 0.159 0.000 2.383 160 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 160 S C 1.934 176.597 174.600 0.104 0.000 1.026 160 S CA 1.292 59.641 58.200 0.247 0.000 0.981 160 S CB -0.400 62.859 63.200 0.098 0.000 0.818 160 S HN 0.500 nan 8.310 nan 0.000 0.472 161 Q N 0.211 120.013 119.800 0.003 0.000 2.084 161 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 161 Q C 1.892 177.832 176.000 -0.100 0.000 0.978 161 Q CA 1.621 57.388 55.803 -0.060 0.000 0.844 161 Q CB -0.765 27.903 28.738 -0.117 0.000 0.898 161 Q HN 0.820 nan 8.270 nan 0.000 0.426 162 Y N 1.272 121.415 120.300 -0.263 0.000 2.114 162 Y HA -0.228 4.322 4.550 -0.001 0.000 0.284 162 Y C 2.058 177.873 175.900 -0.141 0.000 1.143 162 Y CA 1.236 59.184 58.100 -0.253 0.000 1.135 162 Y CB -0.354 37.966 38.460 -0.233 0.000 0.980 162 Y HN -0.019 nan 8.280 nan 0.000 0.499 163 I N 1.047 121.494 120.570 -0.205 0.000 2.151 163 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 163 I C 2.470 178.440 176.117 -0.246 0.000 1.080 163 I CA 1.908 63.026 61.300 -0.304 0.000 1.339 163 I CB -1.323 36.441 38.000 -0.392 0.000 1.039 163 I HN 0.326 nan 8.210 nan 0.000 0.409 164 K N 0.883 121.205 120.400 -0.130 0.000 2.057 164 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 164 K C 2.199 178.734 176.600 -0.107 0.000 1.049 164 K CA 1.673 57.917 56.287 -0.071 0.000 0.931 164 K CB -0.002 32.499 32.500 0.002 0.000 0.714 164 K HN 0.265 nan 8.250 nan 0.000 0.440 165 A N 1.595 124.317 122.820 -0.163 0.000 1.902 165 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 165 A C 2.054 179.525 177.584 -0.188 0.000 1.181 165 A CA 1.287 53.229 52.037 -0.159 0.000 0.623 165 A CB -0.467 18.425 19.000 -0.180 0.000 0.818 165 A HN 0.280 nan 8.150 nan 0.000 0.443 166 I N -0.109 120.251 120.570 -0.351 0.000 2.179 166 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 166 I C 2.529 178.556 176.117 -0.151 0.000 1.088 166 I CA 1.305 62.407 61.300 -0.331 0.000 1.357 166 I CB -1.287 36.381 38.000 -0.552 0.000 1.051 166 I HN 0.305 nan 8.210 nan 0.000 0.409 167 L N 0.452 121.589 121.223 -0.144 0.000 2.017 167 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 167 L C 2.349 179.228 176.870 0.016 0.000 1.073 167 L CA 1.298 56.113 54.840 -0.042 0.000 0.745 167 L CB -0.747 41.309 42.059 -0.004 0.000 0.894 167 L HN 0.277 nan 8.230 nan 0.000 0.432 168 N N 0.030 118.734 118.700 0.007 0.000 2.094 168 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 168 N C 1.679 177.219 175.510 0.049 0.000 1.023 168 N CA 1.423 54.490 53.050 0.028 0.000 0.857 168 N CB -0.580 37.919 38.487 0.021 0.000 1.013 168 N HN 0.205 nan 8.380 nan 0.000 0.426 169 F N 2.078 121.960 119.950 -0.113 0.000 2.126 169 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 169 F C 1.903 177.648 175.800 -0.092 0.000 1.096 169 F CA 1.054 58.972 58.000 -0.136 0.000 1.255 169 F CB -0.239 38.624 39.000 -0.229 0.000 0.997 169 F HN 0.073 nan 8.300 nan 0.000 0.479 170 I N -2.741 117.794 120.570 -0.058 0.000 3.793 170 I HA 0.401 4.571 4.170 -0.001 0.000 0.315 170 I C 1.393 177.497 176.117 -0.020 0.000 1.275 170 I CA 0.821 62.075 61.300 -0.076 0.000 1.214 170 I CB -0.549 37.480 38.000 0.049 0.000 1.018 170 I HN 0.267 nan 8.210 nan 0.000 0.439 171 G N 1.329 110.114 108.800 -0.026 0.000 2.184 171 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.206 171 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.206 171 G C 0.109 175.025 174.900 0.026 0.000 0.995 171 G CA -0.049 45.043 45.100 -0.013 0.000 0.651 171 G HN 0.231 nan 8.290 nan 0.000 0.511 172 V N 3.271 123.225 119.914 0.067 0.000 2.352 172 V HA 0.269 4.388 4.120 -0.001 0.000 0.253 172 V C 1.411 177.540 176.094 0.058 0.000 1.083 172 V CA 0.520 62.869 62.300 0.082 0.000 0.993 172 V CB 0.782 32.694 31.823 0.147 0.000 1.111 172 V HN 0.534 nan 8.190 nan 0.000 0.490 173 D N 3.188 123.614 120.400 0.043 0.000 2.305 173 D HA -0.075 4.565 4.640 -0.001 0.000 0.206 173 D C 0.506 176.837 176.300 0.052 0.000 0.974 173 D CA 0.151 54.174 54.000 0.038 0.000 0.871 173 D CB 0.524 41.339 40.800 0.025 0.000 0.947 173 D HN 0.614 nan 8.370 nan 0.000 0.516 174 Q N 1.094 120.932 119.800 0.064 0.000 2.390 174 Q HA 0.472 4.811 4.340 -0.001 0.000 0.249 174 Q C -1.053 175.016 176.000 0.115 0.000 0.996 174 Q CA -0.435 55.420 55.803 0.087 0.000 0.899 174 Q CB 2.444 31.233 28.738 0.085 0.000 1.216 174 Q HN -0.018 nan 8.270 nan 0.000 0.465 175 V N 3.106 123.081 119.914 0.102 0.000 2.376 175 V HA 0.271 4.391 4.120 -0.001 0.000 0.287 175 V C -0.401 175.735 176.094 0.070 0.000 1.015 175 V CA -0.840 61.513 62.300 0.088 0.000 0.834 175 V CB 1.630 33.494 31.823 0.068 0.000 1.001 175 V HN 0.679 nan 8.190 nan 0.000 0.428 176 D N 3.042 123.449 120.400 0.010 0.000 2.277 176 D HA 0.632 5.271 4.640 -0.001 0.000 0.250 176 D C 0.211 176.359 176.300 -0.252 0.000 1.032 176 D CA 0.030 53.983 54.000 -0.078 0.000 0.947 176 D CB 2.703 43.421 40.800 -0.138 0.000 1.159 176 D HN 0.692 nan 8.370 nan 0.000 0.460 177 G N 0.110 108.731 108.800 -0.298 0.000 2.495 177 G HA2 0.526 4.485 3.960 -0.001 0.000 0.318 177 G HA3 0.526 4.485 3.960 -0.001 0.000 0.318 177 G C -1.512 172.886 174.900 -0.837 0.000 1.257 177 G CA -0.459 44.208 45.100 -0.722 0.000 0.962 177 G HN 0.290 nan 8.290 nan 0.000 0.483 178 L N 1.511 122.076 121.223 -1.096 0.000 2.406 178 L HA 0.785 5.125 4.340 -0.001 0.000 0.270 178 L C -1.895 174.521 176.870 -0.757 0.000 0.982 178 L CA -1.061 53.372 54.840 -0.679 0.000 0.843 178 L CB 1.020 42.877 42.059 -0.337 0.000 1.225 178 L HN 0.295 nan 8.230 nan 0.000 0.412 179 F N 5.936 125.860 119.950 -0.044 0.000 2.449 179 F HA 0.568 5.095 4.527 -0.001 0.000 0.342 179 F C -0.200 175.585 175.800 -0.025 0.000 1.127 179 F CA -0.922 57.041 58.000 -0.062 0.000 0.975 179 F CB 1.464 40.450 39.000 -0.023 0.000 1.146 179 F HN 0.222 nan 8.300 nan 0.000 0.444 180 I N 3.481 124.120 120.570 0.116 0.000 2.307 180 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 180 I C -0.318 175.804 176.117 0.007 0.000 1.054 180 I CA -0.077 61.254 61.300 0.050 0.000 1.218 180 I CB 0.372 38.379 38.000 0.011 0.000 1.398 180 I HN 0.521 nan 8.210 nan 0.000 0.475 181 E N 3.801 123.981 120.200 -0.033 0.000 2.256 181 E HA 0.660 5.009 4.350 -0.001 0.000 0.267 181 E C 0.601 176.855 176.600 -0.578 0.000 0.892 181 E CA -0.622 55.628 56.400 -0.250 0.000 0.775 181 E CB 2.011 31.583 29.700 -0.213 0.000 1.207 181 E HN 0.710 nan 8.360 nan 0.000 0.420 182 G N 1.576 109.933 108.800 -0.738 0.000 2.175 182 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.244 182 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.244 182 G C 0.777 175.518 174.900 -0.265 0.000 0.982 182 G CA 0.287 44.758 45.100 -1.047 0.000 0.641 182 G HN 0.563 nan 8.290 nan 0.000 0.527 183 I N 0.956 121.442 120.570 -0.140 0.000 2.315 183 I HA -0.042 4.128 4.170 -0.001 0.000 0.248 183 I C 2.315 178.442 176.117 0.017 0.000 1.117 183 I CA 1.558 62.866 61.300 0.012 0.000 1.404 183 I CB -0.242 37.767 38.000 0.015 0.000 1.071 183 I HN 0.023 nan 8.210 nan 0.000 0.419 184 D N -0.098 120.280 120.400 -0.036 0.000 2.178 184 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 184 D C 2.089 178.423 176.300 0.057 0.000 0.980 184 D CA 1.331 55.339 54.000 0.013 0.000 0.842 184 D CB -0.296 40.516 40.800 0.020 0.000 0.948 184 D HN 0.378 nan 8.370 nan 0.000 0.472 185 H N -1.049 117.888 119.070 -0.222 0.000 2.363 185 H HA 0.098 4.653 4.556 -0.001 0.000 0.301 185 H C 0.243 175.170 175.328 -0.668 0.000 1.074 185 H CA 0.572 56.324 56.048 -0.494 0.000 1.354 185 H CB -0.091 29.289 29.762 -0.637 0.000 1.397 185 H HN 0.091 nan 8.280 nan 0.000 0.516 186 F N 0.591 120.651 119.950 0.184 0.000 2.531 186 F HA 0.294 4.821 4.527 -0.001 0.000 0.333 186 F C -1.752 174.102 175.800 0.089 0.000 1.292 186 F CA -2.464 55.618 58.000 0.136 0.000 1.184 186 F CB 1.458 40.566 39.000 0.180 0.000 1.426 186 F HN -0.026 nan 8.300 nan 0.000 0.559 187 P HA -0.134 nan 4.420 nan 0.000 0.221 187 P C 0.867 178.240 177.300 0.122 0.000 1.145 187 P CA 1.307 64.478 63.100 0.118 0.000 0.795 187 P CB 0.405 32.148 31.700 0.072 0.000 0.775 188 D N -0.567 119.921 120.400 0.148 0.000 2.347 188 D HA -0.026 4.613 4.640 -0.001 0.000 0.215 188 D C 1.480 177.844 176.300 0.107 0.000 0.976 188 D CA 0.592 54.659 54.000 0.112 0.000 0.884 188 D CB -0.221 40.641 40.800 0.105 0.000 0.915 188 D HN 0.250 nan 8.370 nan 0.000 0.526 189 R N 0.180 120.768 120.500 0.146 0.000 2.388 189 R HA 0.331 4.670 4.340 -0.001 0.000 0.247 189 R C 1.718 178.083 176.300 0.108 0.000 0.931 189 R CA -0.022 56.148 56.100 0.117 0.000 1.082 189 R CB 0.434 30.811 30.300 0.129 0.000 1.135 189 R HN -0.020 nan 8.270 nan 0.000 0.525 190 A N 1.965 124.842 122.820 0.096 0.000 1.873 190 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 190 A C 2.084 179.702 177.584 0.056 0.000 1.193 190 A CA 1.930 54.010 52.037 0.072 0.000 0.629 190 A CB -0.400 18.634 19.000 0.058 0.000 0.826 190 A HN 0.499 nan 8.150 nan 0.000 0.447 191 E N -0.361 119.868 120.200 0.048 0.000 2.058 191 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 191 E C 2.073 178.696 176.600 0.039 0.000 0.997 191 E CA 1.570 57.993 56.400 0.038 0.000 0.801 191 E CB -0.286 29.433 29.700 0.031 0.000 0.746 191 E HN 0.721 nan 8.360 nan 0.000 0.450 192 E N 0.550 120.776 120.200 0.044 0.000 2.047 192 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 192 E C 2.341 178.974 176.600 0.055 0.000 0.987 192 E CA 1.173 57.599 56.400 0.043 0.000 0.799 192 E CB -0.134 29.590 29.700 0.041 0.000 0.752 192 E HN 0.422 nan 8.360 nan 0.000 0.449 193 L N 0.606 121.873 121.223 0.074 0.000 2.093 193 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 193 L C 2.709 179.619 176.870 0.066 0.000 1.085 193 L CA 0.606 55.500 54.840 0.090 0.000 0.755 193 L CB -0.291 41.842 42.059 0.123 0.000 0.904 193 L HN 0.188 nan 8.230 nan 0.000 0.435 194 L N -0.363 120.891 121.223 0.051 0.000 2.056 194 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 194 L C 2.532 179.423 176.870 0.034 0.000 1.078 194 L CA 1.119 55.981 54.840 0.037 0.000 0.749 194 L CB -0.689 41.388 42.059 0.030 0.000 0.901 194 L HN 0.411 nan 8.230 nan 0.000 0.433 195 N N -0.142 118.579 118.700 0.034 0.000 2.069 195 N HA -0.185 4.554 4.740 -0.001 0.000 0.191 195 N C 1.658 177.187 175.510 0.032 0.000 1.031 195 N CA 2.147 55.215 53.050 0.029 0.000 0.852 195 N CB 0.036 38.539 38.487 0.026 0.000 1.018 195 N HN 0.254 nan 8.380 nan 0.000 0.423 196 T N 1.263 115.840 114.554 0.039 0.000 2.720 196 T HA -0.004 4.345 4.350 -0.001 0.000 0.268 196 T C 1.154 175.879 174.700 0.041 0.000 1.037 196 T CA 1.132 63.256 62.100 0.040 0.000 1.144 196 T CB -0.397 68.504 68.868 0.055 0.000 0.864 196 T HN 0.483 nan 8.240 nan 0.000 0.444 200 K N 1.654 122.066 120.400 0.019 0.000 2.057 200 K HA 0.214 4.534 4.320 -0.001 0.000 0.207 200 K C 2.610 179.269 176.600 0.097 0.000 1.049 200 K CA 1.514 57.799 56.287 -0.003 0.000 0.931 200 K CB -0.396 32.114 32.500 0.017 0.000 0.714 200 K HN 0.530 nan 8.250 nan 0.000 0.440 201 A N 1.016 123.928 122.820 0.153 0.000 1.877 201 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 201 A C 2.232 179.983 177.584 0.278 0.000 1.186 201 A CA 2.184 54.373 52.037 0.254 0.000 0.620 201 A CB -1.038 18.069 19.000 0.177 0.000 0.822 201 A HN 0.291 nan 8.150 nan 0.000 0.443 202 T N -0.387 114.254 114.554 0.145 0.000 2.684 202 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 202 T C 1.876 176.635 174.700 0.099 0.000 1.036 202 T CA 1.721 63.879 62.100 0.096 0.000 1.148 202 T CB -0.288 68.608 68.868 0.046 0.000 0.863 202 T HN 0.582 nan 8.240 nan 0.000 0.436 203 E N 0.484 120.722 120.200 0.063 0.000 2.077 203 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 203 E C 1.825 178.467 176.600 0.069 0.000 0.989 203 E CA 1.370 57.777 56.400 0.011 0.000 0.800 203 E CB -0.538 29.111 29.700 -0.085 0.000 0.746 203 E HN 0.700 nan 8.360 nan 0.000 0.452 204 Y N -0.396 120.011 120.300 0.179 0.000 2.207 204 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 204 Y C 2.323 178.489 175.900 0.443 0.000 1.156 204 Y CA 0.974 59.251 58.100 0.295 0.000 1.182 204 Y CB -0.484 38.114 38.460 0.229 0.000 0.979 204 Y HN 0.245 nan 8.280 nan 0.000 0.521 205 G N -0.138 108.934 108.800 0.454 0.000 2.475 205 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.220 205 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.220 205 G C 1.555 176.511 174.900 0.092 0.000 1.125 205 G CA 1.175 46.330 45.100 0.091 0.000 0.755 205 G HN 0.349 nan 8.290 nan 0.000 0.565 206 K N -0.537 119.930 120.400 0.110 0.000 2.323 206 K HA 0.057 4.377 4.320 -0.001 0.000 0.197 206 K C 2.455 179.104 176.600 0.081 0.000 1.043 206 K CA 1.259 57.572 56.287 0.043 0.000 0.997 206 K CB 0.328 32.840 32.500 0.021 0.000 0.807 206 K HN 0.460 nan 8.250 nan 0.000 0.497 207 T N -2.077 112.589 114.554 0.188 0.000 2.955 207 T HA 0.129 4.479 4.350 -0.001 0.000 0.251 207 T C 0.570 175.459 174.700 0.316 0.000 1.002 207 T CA -0.484 61.732 62.100 0.194 0.000 0.970 207 T CB -0.169 68.790 68.868 0.151 0.000 1.091 207 T HN -0.051 nan 8.240 nan 0.000 0.495 208 F N 0.000 120.145 119.950 0.325 0.000 2.286 208 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 208 F CA 0.000 58.224 58.000 0.373 0.000 1.383 208 F CB 0.000 39.324 39.000 0.540 0.000 1.145 208 F HN 0.000 nan 8.300 nan 0.000 0.574