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 2r6g_1_G DATA FIRST_RESID 7 DATA SEQUENCE KSQKARLFIT HLLLLLFIAA IMFPLLMVVA ISLRQGNFAT GSLIPEQISW DATA SEQUENCE DHWKLALGFS VXXXXXXITP PPFPVLLWLW NSVKVAGISA IGIVALSTTC DATA SEQUENCE AYAFARMRFP GKATLLKGML IFQMFPAVLS LVALYALFDR LGEYIPFIGL DATA SEQUENCE NTHGGVIFAY LGGIALHVWT IKGYFETIDS SLEEAAALDG ATPWQAFRLV DATA SEQUENCE LLPLSVPILA VVFILSFIAA ITEVPVASLL LRDVNSYTLA VGMQQYLNPQ DATA SEQUENCE NYLWGDFAAA AVMSALPITI VFLLAQRWLV NGLTAGGVKG 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.609 176.600 0.015 0.000 0.988 7 K CA 0.000 56.298 56.287 0.018 0.000 0.838 7 K CB 0.000 32.512 32.500 0.020 0.000 1.064 8 S N 1.155 116.867 115.700 0.021 0.000 2.140 8 S HA 0.100 4.569 4.470 -0.001 0.000 0.218 8 S C 1.280 175.886 174.600 0.010 0.000 1.282 8 S CA -0.086 58.124 58.200 0.017 0.000 1.050 8 S CB 0.078 63.293 63.200 0.025 0.000 0.907 8 S HN 0.217 nan 8.310 nan 0.000 0.420 9 Q N 0.525 120.332 119.800 0.011 0.000 2.159 9 Q HA 0.210 4.550 4.340 -0.001 0.000 0.194 9 Q C 2.006 177.995 176.000 -0.018 0.000 0.968 9 Q CA 0.985 56.784 55.803 -0.006 0.000 0.837 9 Q CB -0.326 28.409 28.738 -0.004 0.000 0.920 9 Q HN 0.627 nan 8.270 nan 0.000 0.485 10 K N 0.131 120.540 120.400 0.015 0.000 2.366 10 K HA 0.085 4.404 4.320 -0.001 0.000 0.198 10 K C 1.839 178.498 176.600 0.099 0.000 1.044 10 K CA 0.602 56.905 56.287 0.027 0.000 0.973 10 K CB 0.128 32.717 32.500 0.148 0.000 0.767 10 K HN 0.124 nan 8.250 nan 0.000 0.475 11 A N 1.507 124.382 122.820 0.092 0.000 1.969 11 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 11 A C 1.963 179.585 177.584 0.064 0.000 1.169 11 A CA 1.007 53.108 52.037 0.107 0.000 0.635 11 A CB -0.191 18.852 19.000 0.072 0.000 0.810 11 A HN 0.180 nan 8.150 nan 0.000 0.445 12 R N -0.663 119.841 120.500 0.006 0.000 2.075 12 R HA 0.022 4.362 4.340 -0.001 0.000 0.232 12 R C 2.024 178.276 176.300 -0.079 0.000 1.126 12 R CA 1.255 57.337 56.100 -0.030 0.000 0.963 12 R CB -0.506 29.767 30.300 -0.046 0.000 0.858 12 R HN 0.467 nan 8.270 nan 0.000 0.435 13 L N -0.392 120.732 121.223 -0.166 0.000 1.989 13 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 13 L C 2.031 178.734 176.870 -0.278 0.000 1.071 13 L CA 1.651 56.283 54.840 -0.346 0.000 0.749 13 L CB -0.283 41.410 42.059 -0.610 0.000 0.890 13 L HN 0.142 nan 8.230 nan 0.000 0.431 14 F N -0.701 119.331 119.950 0.138 0.000 2.569 14 F HA -0.018 4.509 4.527 -0.000 0.000 0.295 14 F C 2.198 178.078 175.800 0.133 0.000 1.115 14 F CA 0.444 58.573 58.000 0.214 0.000 1.450 14 F CB -0.207 38.873 39.000 0.133 0.000 1.107 14 F HN 0.054 nan 8.300 nan 0.000 0.563 15 I N -2.575 118.116 120.570 0.201 0.000 2.928 15 I HA -0.068 4.102 4.170 -0.001 0.000 0.266 15 I C 1.666 177.821 176.117 0.063 0.000 1.234 15 I CA 1.082 62.455 61.300 0.121 0.000 1.483 15 I CB -0.827 37.221 38.000 0.080 0.000 1.097 15 I HN -0.093 nan 8.210 nan 0.000 0.455 16 T N -0.002 114.552 114.554 -0.001 0.000 2.851 16 T HA -0.058 4.291 4.350 -0.001 0.000 0.262 16 T C 1.827 176.487 174.700 -0.068 0.000 1.043 16 T CA 1.273 63.321 62.100 -0.086 0.000 1.140 16 T CB -0.466 68.283 68.868 -0.198 0.000 0.872 16 T HN 0.446 nan 8.240 nan 0.000 0.446 17 H N 0.725 119.827 119.070 0.055 0.000 2.352 17 H HA 0.035 4.591 4.556 -0.001 0.000 0.299 17 H C 2.338 177.720 175.328 0.091 0.000 1.097 17 H CA 1.104 57.204 56.048 0.087 0.000 1.311 17 H CB -0.453 29.401 29.762 0.152 0.000 1.377 17 H HN 0.242 nan 8.280 nan 0.000 0.504 18 L N 0.146 121.496 121.223 0.213 0.000 2.044 18 L HA -0.118 4.222 4.340 -0.001 0.000 0.205 18 L C 2.345 179.283 176.870 0.113 0.000 1.075 18 L CA 0.703 55.630 54.840 0.145 0.000 0.747 18 L CB -0.184 41.949 42.059 0.122 0.000 0.903 18 L HN 0.074 nan 8.230 nan 0.000 0.435 19 L N -0.913 120.364 121.223 0.089 0.000 2.275 19 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 19 L C 1.938 178.868 176.870 0.099 0.000 1.119 19 L CA 1.217 56.102 54.840 0.076 0.000 0.790 19 L CB -0.154 41.925 42.059 0.033 0.000 0.919 19 L HN 0.256 nan 8.230 nan 0.000 0.443 20 L N -2.019 119.259 121.223 0.092 0.000 2.221 20 L HA 0.010 4.350 4.340 -0.001 0.000 0.202 20 L C 2.046 179.026 176.870 0.183 0.000 1.074 20 L CA 1.021 55.931 54.840 0.116 0.000 0.795 20 L CB -0.458 41.629 42.059 0.046 0.000 0.960 20 L HN 0.077 nan 8.230 nan 0.000 0.458 21 L N -0.670 120.647 121.223 0.156 0.000 2.042 21 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 21 L C 2.442 179.388 176.870 0.126 0.000 1.076 21 L CA 1.502 56.427 54.840 0.140 0.000 0.749 21 L CB -1.050 41.085 42.059 0.126 0.000 0.893 21 L HN 0.259 nan 8.230 nan 0.000 0.432 22 L N -1.638 119.660 121.223 0.126 0.000 2.046 22 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 22 L C 2.520 179.461 176.870 0.119 0.000 1.077 22 L CA 1.668 56.569 54.840 0.101 0.000 0.747 22 L CB -1.125 40.989 42.059 0.093 0.000 0.896 22 L HN 0.187 nan 8.230 nan 0.000 0.432 23 F N 1.408 121.376 119.950 0.030 0.000 2.102 23 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 23 F C 2.493 178.315 175.800 0.036 0.000 1.105 23 F CA 1.860 59.877 58.000 0.028 0.000 1.239 23 F CB -0.112 38.903 39.000 0.025 0.000 0.991 23 F HN 0.105 nan 8.300 nan 0.000 0.474 24 I N -0.929 119.760 120.570 0.198 0.000 2.315 24 I HA -0.068 4.101 4.170 -0.001 0.000 0.248 24 I C 2.357 178.491 176.117 0.029 0.000 1.117 24 I CA 1.477 62.841 61.300 0.106 0.000 1.404 24 I CB -1.297 36.794 38.000 0.151 0.000 1.071 24 I HN 0.072 nan 8.210 nan 0.000 0.419 25 A N 1.586 124.431 122.820 0.041 0.000 1.908 25 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 25 A C 2.590 180.184 177.584 0.016 0.000 1.181 25 A CA 2.124 54.185 52.037 0.041 0.000 0.627 25 A CB -1.126 17.895 19.000 0.037 0.000 0.818 25 A HN 0.620 nan 8.150 nan 0.000 0.445 26 A N 0.370 123.149 122.820 -0.069 0.000 1.902 26 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 26 A C 2.095 179.621 177.584 -0.097 0.000 1.181 26 A CA 1.641 53.610 52.037 -0.114 0.000 0.623 26 A CB -0.757 18.125 19.000 -0.196 0.000 0.818 26 A HN 1.031 nan 8.150 nan 0.000 0.443 27 I N -4.712 115.746 120.570 -0.188 0.000 2.716 27 I HA -0.001 4.169 4.170 -0.001 0.000 0.259 27 I C 2.008 178.112 176.117 -0.023 0.000 1.172 27 I CA 1.037 62.249 61.300 -0.146 0.000 1.478 27 I CB -0.192 37.664 38.000 -0.240 0.000 1.104 27 I HN 0.042 nan 8.210 nan 0.000 0.439 28 M N 0.089 119.699 119.600 0.018 0.000 2.388 28 M HA 0.030 4.509 4.480 -0.001 0.000 0.265 28 M C 2.152 178.497 176.300 0.075 0.000 1.088 28 M CA 1.151 56.479 55.300 0.045 0.000 1.134 28 M CB -0.769 31.864 32.600 0.055 0.000 1.384 28 M HN 0.394 nan 8.290 nan 0.000 0.447 29 F N 2.391 122.322 119.950 -0.032 0.000 2.065 29 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 29 F C -0.832 174.960 175.800 -0.013 0.000 1.112 29 F CA 2.038 60.025 58.000 -0.022 0.000 1.212 29 F CB -1.703 37.278 39.000 -0.031 0.000 0.975 29 F HN 0.110 nan 8.300 nan 0.000 0.476 30 P HA -0.172 nan 4.420 nan 0.000 0.216 30 P C 1.908 179.145 177.300 -0.105 0.000 1.150 30 P CA 1.747 64.803 63.100 -0.073 0.000 0.837 30 P CB -0.140 31.574 31.700 0.024 0.000 0.786 31 L N -1.872 119.316 121.223 -0.060 0.000 2.156 31 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 31 L C 2.382 179.219 176.870 -0.055 0.000 1.095 31 L CA 0.948 55.767 54.840 -0.035 0.000 0.770 31 L CB -0.863 41.193 42.059 -0.005 0.000 0.914 31 L HN -0.069 nan 8.230 nan 0.000 0.439 32 L N -1.018 120.142 121.223 -0.104 0.000 2.141 32 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 32 L C 2.674 179.445 176.870 -0.166 0.000 1.094 32 L CA 0.707 55.479 54.840 -0.114 0.000 0.763 32 L CB -0.358 41.633 42.059 -0.114 0.000 0.908 32 L HN 0.318 nan 8.230 nan 0.000 0.437 33 M N -0.749 118.685 119.600 -0.277 0.000 2.159 33 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 33 M C 2.399 178.639 176.300 -0.100 0.000 1.063 33 M CA 1.428 56.581 55.300 -0.244 0.000 1.110 33 M CB -0.869 31.540 32.600 -0.319 0.000 1.374 33 M HN 0.114 nan 8.290 nan 0.000 0.411 34 V N -0.253 119.630 119.914 -0.051 0.000 2.343 34 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 34 V C 2.615 178.744 176.094 0.059 0.000 1.051 34 V CA 1.408 63.723 62.300 0.024 0.000 1.036 34 V CB -0.928 30.915 31.823 0.034 0.000 0.654 34 V HN 0.208 nan 8.190 nan 0.000 0.451 35 V N 0.507 120.456 119.914 0.059 0.000 2.287 35 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 35 V C 2.773 178.925 176.094 0.096 0.000 1.053 35 V CA 2.083 64.454 62.300 0.119 0.000 1.027 35 V CB -1.297 30.572 31.823 0.077 0.000 0.646 35 V HN 0.558 nan 8.190 nan 0.000 0.447 36 A N 0.889 123.719 122.820 0.017 0.000 1.917 36 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 36 A C 2.158 179.751 177.584 0.015 0.000 1.182 36 A CA 2.305 54.337 52.037 -0.007 0.000 0.633 36 A CB -0.708 18.255 19.000 -0.062 0.000 0.819 36 A HN 0.758 nan 8.150 nan 0.000 0.448 37 I N -1.672 118.909 120.570 0.018 0.000 2.928 37 I HA -0.057 4.113 4.170 -0.001 0.000 0.266 37 I C 1.993 178.121 176.117 0.018 0.000 1.234 37 I CA 1.589 62.904 61.300 0.024 0.000 1.483 37 I CB -0.207 37.801 38.000 0.014 0.000 1.097 37 I HN 0.294 nan 8.210 nan 0.000 0.455 38 S N 1.190 116.933 115.700 0.071 0.000 2.470 38 S HA 0.144 4.613 4.470 -0.001 0.000 0.225 38 S C 1.729 176.477 174.600 0.246 0.000 1.006 38 S CA 0.270 58.518 58.200 0.080 0.000 0.934 38 S CB -0.435 62.901 63.200 0.225 0.000 0.778 38 S HN 0.585 nan 8.310 nan 0.000 0.517 39 L N 0.186 121.531 121.223 0.204 0.000 2.590 39 L HA 0.364 4.704 4.340 -0.001 0.000 0.227 39 L C 1.392 178.277 176.870 0.026 0.000 1.099 39 L CA -0.255 54.653 54.840 0.113 0.000 0.872 39 L CB 0.004 42.042 42.059 -0.035 0.000 1.088 39 L HN 0.163 nan 8.230 nan 0.000 0.479 40 R N 2.069 122.611 120.500 0.069 0.000 2.491 40 R HA 0.093 4.433 4.340 -0.001 0.000 0.283 40 R C 0.111 176.541 176.300 0.217 0.000 1.072 40 R CA -0.319 55.834 56.100 0.089 0.000 1.048 40 R CB 0.666 31.026 30.300 0.100 0.000 0.983 40 R HN 0.169 nan 8.270 nan 0.000 0.450 41 Q N 3.076 122.988 119.800 0.186 0.000 2.364 41 Q HA 0.375 4.715 4.340 -0.001 0.000 0.267 41 Q C 0.368 176.594 176.000 0.377 0.000 0.999 41 Q CA 0.011 55.957 55.803 0.237 0.000 0.886 41 Q CB 1.113 29.923 28.738 0.120 0.000 1.243 41 Q HN 0.861 nan 8.270 nan 0.000 0.415 42 G N 2.057 111.050 108.800 0.321 0.000 2.645 42 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 42 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 42 G C -0.894 174.048 174.900 0.070 0.000 1.331 42 G CA -0.209 44.992 45.100 0.168 0.000 0.890 42 G HN 0.824 nan 8.290 nan 0.000 0.572 43 N N 0.342 118.813 118.700 -0.382 0.000 2.696 43 N HA 0.539 5.278 4.740 -0.001 0.000 0.246 43 N C -1.339 173.865 175.510 -0.510 0.000 1.057 43 N CA -0.030 52.881 53.050 -0.232 0.000 0.867 43 N CB 0.729 39.219 38.487 0.006 0.000 1.141 43 N HN 0.344 nan 8.380 nan 0.000 0.517 44 F N 0.151 120.110 119.950 0.014 0.000 2.518 44 F HA 0.423 4.949 4.527 -0.001 0.000 0.323 44 F C 1.215 176.750 175.800 -0.442 0.000 1.129 44 F CA -0.886 57.006 58.000 -0.179 0.000 0.920 44 F CB 1.690 40.623 39.000 -0.113 0.000 1.160 44 F HN 0.360 nan 8.300 nan 0.000 0.440 45 A N 1.537 123.895 122.820 -0.770 0.000 2.015 45 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 45 A C 1.003 178.296 177.584 -0.486 0.000 1.163 45 A CA 1.386 52.739 52.037 -1.140 0.000 0.646 45 A CB -0.193 17.752 19.000 -1.758 0.000 0.806 45 A HN 0.619 nan 8.150 nan 0.000 0.448 46 T N -2.128 112.262 114.554 -0.273 0.000 2.900 46 T HA 0.607 4.957 4.350 -0.001 0.000 0.295 46 T C -0.125 174.507 174.700 -0.114 0.000 1.044 46 T CA 0.270 62.270 62.100 -0.166 0.000 0.995 46 T CB 1.575 70.357 68.868 -0.143 0.000 1.072 46 T HN 0.980 nan 8.240 nan 0.000 0.473 47 G N 1.653 110.391 108.800 -0.103 0.000 2.393 47 G HA2 0.462 4.422 3.960 -0.001 0.000 0.264 47 G HA3 0.462 4.422 3.960 -0.001 0.000 0.264 47 G C -0.739 174.116 174.900 -0.076 0.000 1.221 47 G CA -0.047 44.991 45.100 -0.104 0.000 0.912 47 G HN 1.128 nan 8.290 nan 0.000 0.483 48 S N 0.046 115.703 115.700 -0.071 0.000 2.584 48 S HA 0.474 4.943 4.470 -0.001 0.000 0.273 48 S C 1.695 176.269 174.600 -0.044 0.000 1.311 48 S CA -0.176 57.997 58.200 -0.046 0.000 1.034 48 S CB 1.266 64.439 63.200 -0.044 0.000 0.939 48 S HN 0.770 nan 8.310 nan 0.000 0.513 49 L N 1.328 122.538 121.223 -0.022 0.000 1.989 49 L HA -0.020 4.319 4.340 -0.001 0.000 0.211 49 L C 1.084 177.934 176.870 -0.034 0.000 1.071 49 L CA 1.171 55.991 54.840 -0.032 0.000 0.749 49 L CB -1.231 40.851 42.059 0.038 0.000 0.890 49 L HN 0.746 nan 8.230 nan 0.000 0.431 50 I N -1.405 119.154 120.570 -0.018 0.000 2.301 50 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 50 I C -2.395 173.698 176.117 -0.040 0.000 1.046 50 I CA -2.320 58.965 61.300 -0.026 0.000 1.282 50 I CB -0.087 37.905 38.000 -0.013 0.000 1.409 50 I HN -0.243 nan 8.210 nan 0.000 0.484 51 P HA -0.082 nan 4.420 nan 0.000 0.261 51 P C 0.849 178.111 177.300 -0.063 0.000 1.173 51 P CA 0.116 63.180 63.100 -0.060 0.000 0.760 51 P CB 0.538 32.195 31.700 -0.072 0.000 0.783 52 E N 3.708 123.867 120.200 -0.067 0.000 2.058 52 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 52 E C -0.106 176.456 176.600 -0.063 0.000 0.997 52 E CA 1.559 57.916 56.400 -0.071 0.000 0.801 52 E CB -0.262 29.380 29.700 -0.098 0.000 0.746 52 E HN 0.600 nan 8.360 nan 0.000 0.450 53 Q N 0.458 120.221 119.800 -0.061 0.000 2.303 53 Q HA 0.467 4.807 4.340 -0.001 0.000 0.267 53 Q C -0.920 175.035 176.000 -0.074 0.000 1.011 53 Q CA -0.328 55.443 55.803 -0.054 0.000 0.740 53 Q CB 2.101 30.821 28.738 -0.030 0.000 1.250 53 Q HN 0.144 nan 8.270 nan 0.000 0.458 54 I N 1.481 121.971 120.570 -0.134 0.000 2.496 54 I HA 0.177 4.346 4.170 -0.001 0.000 0.285 54 I C 0.299 176.217 176.117 -0.331 0.000 1.080 54 I CA 0.210 61.351 61.300 -0.265 0.000 1.404 54 I CB 1.084 38.864 38.000 -0.367 0.000 1.403 54 I HN 0.375 nan 8.210 nan 0.000 0.539 55 S N 4.864 120.361 115.700 -0.339 0.000 2.536 55 S HA 0.403 4.873 4.470 -0.001 0.000 0.287 55 S C -0.191 174.227 174.600 -0.304 0.000 1.101 55 S CA -0.698 57.339 58.200 -0.271 0.000 0.950 55 S CB 0.865 64.032 63.200 -0.055 0.000 1.056 55 S HN 0.582 nan 8.310 nan 0.000 0.481 56 W N 1.575 122.931 121.300 0.093 0.000 2.996 56 W HA 0.202 4.862 4.660 -0.001 0.000 0.270 56 W C 1.276 177.873 176.519 0.130 0.000 1.280 56 W CA -0.254 57.169 57.345 0.131 0.000 1.549 56 W CB -0.006 29.481 29.460 0.045 0.000 1.079 56 W HN 0.615 nan 8.180 nan 0.000 0.629 57 D N 0.207 120.710 120.400 0.173 0.000 2.191 57 D HA -0.255 4.385 4.640 -0.001 0.000 0.195 57 D C 1.415 177.710 176.300 -0.009 0.000 1.003 57 D CA 1.942 55.953 54.000 0.020 0.000 0.867 57 D CB -0.562 40.151 40.800 -0.147 0.000 0.926 57 D HN 0.355 nan 8.370 nan 0.000 0.450 58 H N -1.951 117.205 119.070 0.144 0.000 2.326 58 H HA -0.028 4.527 4.556 -0.001 0.000 0.301 58 H C 1.769 177.107 175.328 0.015 0.000 1.081 58 H CA 1.185 57.252 56.048 0.032 0.000 1.334 58 H CB -0.282 29.458 29.762 -0.037 0.000 1.385 58 H HN 0.220 nan 8.280 nan 0.000 0.504 59 W N 1.352 122.812 121.300 0.268 0.000 2.519 59 W HA -0.000 4.659 4.660 -0.001 0.000 0.266 59 W C 1.934 178.588 176.519 0.225 0.000 1.253 59 W CA 0.296 57.783 57.345 0.238 0.000 1.274 59 W CB 0.287 29.908 29.460 0.269 0.000 1.114 59 W HN 0.017 nan 8.180 nan 0.000 0.596 60 K N -0.372 120.265 120.400 0.395 0.000 2.155 60 K HA -0.080 4.240 4.320 -0.001 0.000 0.203 60 K C 1.659 178.442 176.600 0.304 0.000 1.052 60 K CA 0.880 57.362 56.287 0.326 0.000 0.948 60 K CB -0.473 32.151 32.500 0.206 0.000 0.728 60 K HN 0.200 nan 8.250 nan 0.000 0.448 61 L N 0.387 121.729 121.223 0.198 0.000 2.307 61 L HA 0.098 4.438 4.340 -0.001 0.000 0.211 61 L C 2.218 179.163 176.870 0.126 0.000 1.099 61 L CA 0.917 55.838 54.840 0.135 0.000 0.816 61 L CB -0.724 41.388 42.059 0.089 0.000 0.952 61 L HN 0.022 nan 8.230 nan 0.000 0.455 62 A N -0.595 122.294 122.820 0.114 0.000 1.902 62 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 62 A C 1.338 178.991 177.584 0.115 0.000 1.181 62 A CA 0.956 53.033 52.037 0.067 0.000 0.623 62 A CB -0.510 18.423 19.000 -0.112 0.000 0.818 62 A HN 0.269 nan 8.150 nan 0.000 0.443 63 L N -2.863 118.485 121.223 0.208 0.000 2.472 63 L HA 0.457 4.796 4.340 -0.001 0.000 0.256 63 L C 2.025 178.935 176.870 0.067 0.000 1.111 63 L CA -0.204 54.743 54.840 0.179 0.000 0.800 63 L CB 0.189 42.456 42.059 0.346 0.000 1.286 63 L HN 0.239 nan 8.230 nan 0.000 0.479 64 G N -0.342 108.376 108.800 -0.135 0.000 2.470 64 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.220 64 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.220 64 G C 0.518 175.299 174.900 -0.198 0.000 1.121 64 G CA 0.067 45.027 45.100 -0.233 0.000 0.766 64 G HN 0.226 nan 8.290 nan 0.000 0.553 65 F N 0.803 120.768 119.950 0.026 0.000 2.535 65 F HA 0.282 4.808 4.527 -0.001 0.000 0.332 65 F C 1.047 176.858 175.800 0.018 0.000 1.208 65 F CA 0.177 58.191 58.000 0.024 0.000 1.330 65 F CB 0.715 39.739 39.000 0.040 0.000 1.167 65 F HN -0.201 nan 8.300 nan 0.000 0.597 66 S N 1.217 117.055 115.700 0.230 0.000 2.080 66 S HA 0.492 4.962 4.470 -0.001 0.000 0.162 66 S C -0.697 173.964 174.600 0.101 0.000 1.618 66 S CA -0.589 57.681 58.200 0.117 0.000 1.200 66 S CB -0.031 63.210 63.200 0.069 0.000 1.135 66 S HN 0.563 nan 8.310 nan 0.000 0.455 75 T N 6.040 120.603 114.554 0.015 0.000 2.861 75 T HA 0.833 5.183 4.350 -0.001 0.000 0.287 75 T C -3.003 171.699 174.700 0.003 0.000 1.003 75 T CA -1.577 60.525 62.100 0.004 0.000 0.977 75 T CB 1.945 70.810 68.868 -0.005 0.000 0.996 75 T HN 0.552 nan 8.240 nan 0.000 0.448 76 P HA 0.175 nan 4.420 nan 0.000 0.267 76 P C -2.533 174.748 177.300 -0.032 0.000 1.201 76 P CA -0.852 62.239 63.100 -0.015 0.000 0.775 76 P CB -0.248 31.436 31.700 -0.027 0.000 0.854 77 P HA 0.065 nan 4.420 nan 0.000 0.271 77 P C -1.769 175.458 177.300 -0.122 0.000 1.226 77 P CA -1.050 62.021 63.100 -0.048 0.000 0.765 77 P CB -0.012 31.668 31.700 -0.032 0.000 0.835 78 P HA 0.005 nan 4.420 nan 0.000 0.217 78 P C -0.101 176.858 177.300 -0.568 0.000 1.151 78 P CA 1.145 63.940 63.100 -0.508 0.000 0.828 78 P CB 0.234 31.445 31.700 -0.816 0.000 0.788 79 F N 0.452 120.419 119.950 0.028 0.000 2.551 79 F HA 0.402 4.929 4.527 -0.001 0.000 0.316 79 F C -2.142 173.437 175.800 -0.369 0.000 1.089 79 F CA -2.938 55.014 58.000 -0.079 0.000 0.915 79 F CB 1.907 40.984 39.000 0.128 0.000 1.186 79 F HN -0.305 nan 8.300 nan 0.000 0.456 80 P HA 0.088 nan 4.420 nan 0.000 0.252 80 P C 0.541 177.167 177.300 -1.123 0.000 1.727 80 P CA 0.117 62.837 63.100 -0.632 0.000 1.134 80 P CB 0.514 31.920 31.700 -0.490 0.000 1.876 81 V N 2.856 122.341 119.914 -0.714 0.000 2.548 81 V HA -0.190 3.930 4.120 -0.001 0.000 0.249 81 V C 2.442 178.451 176.094 -0.141 0.000 1.055 81 V CA 1.361 63.329 62.300 -0.553 0.000 1.065 81 V CB -0.821 30.973 31.823 -0.049 0.000 0.681 81 V HN 0.346 nan 8.190 nan 0.000 0.462 82 L N -0.795 120.370 121.223 -0.096 0.000 2.217 82 L HA -0.095 4.245 4.340 -0.001 0.000 0.211 82 L C 2.333 179.270 176.870 0.112 0.000 1.107 82 L CA 1.233 56.096 54.840 0.039 0.000 0.783 82 L CB -0.310 41.755 42.059 0.011 0.000 0.919 82 L HN 0.320 nan 8.230 nan 0.000 0.442 83 L N -1.378 119.863 121.223 0.030 0.000 2.217 83 L HA -0.158 4.182 4.340 -0.001 0.000 0.211 83 L C 2.330 179.450 176.870 0.418 0.000 1.107 83 L CA 1.154 56.109 54.840 0.191 0.000 0.783 83 L CB -0.199 41.909 42.059 0.082 0.000 0.919 83 L HN 0.383 nan 8.230 nan 0.000 0.442 84 W N -0.843 120.551 121.300 0.158 0.000 2.335 84 W HA -0.308 4.352 4.660 -0.001 0.000 0.311 84 W C 2.405 178.987 176.519 0.105 0.000 1.213 84 W CA -0.213 57.206 57.345 0.123 0.000 1.274 84 W CB -0.092 29.422 29.460 0.090 0.000 1.148 84 W HN 0.133 nan 8.180 nan 0.000 0.498 85 L N 0.393 121.847 121.223 0.385 0.000 2.027 85 L HA -0.224 4.115 4.340 -0.001 0.000 0.206 85 L C 2.078 179.121 176.870 0.288 0.000 1.074 85 L CA 2.006 57.013 54.840 0.279 0.000 0.745 85 L CB -1.539 40.675 42.059 0.257 0.000 0.898 85 L HN 0.312 nan 8.230 nan 0.000 0.433 86 W N 1.038 122.415 121.300 0.128 0.000 2.388 86 W HA -0.237 4.422 4.660 -0.001 0.000 0.294 86 W C 2.007 178.566 176.519 0.067 0.000 1.212 86 W CA 1.055 58.457 57.345 0.095 0.000 1.271 86 W CB -0.079 29.432 29.460 0.084 0.000 1.126 86 W HN 0.332 nan 8.180 nan 0.000 0.535 87 N N 0.447 119.159 118.700 0.021 0.000 2.223 87 N HA -0.146 4.593 4.740 -0.001 0.000 0.185 87 N C 1.841 177.201 175.510 -0.249 0.000 1.016 87 N CA 1.754 54.693 53.050 -0.186 0.000 0.863 87 N CB -0.855 37.690 38.487 0.096 0.000 0.983 87 N HN -0.002 nan 8.380 nan 0.000 0.429 88 S N 0.196 115.839 115.700 -0.094 0.000 2.355 88 S HA -0.032 4.437 4.470 -0.001 0.000 0.222 88 S C 2.170 176.644 174.600 -0.210 0.000 1.031 88 S CA 0.734 58.855 58.200 -0.131 0.000 0.993 88 S CB -0.140 63.028 63.200 -0.053 0.000 0.859 88 S HN 0.089 nan 8.310 nan 0.000 0.453 89 V N 1.794 121.623 119.914 -0.143 0.000 2.427 89 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 89 V C 2.258 178.208 176.094 -0.239 0.000 1.051 89 V CA 1.482 63.739 62.300 -0.071 0.000 1.048 89 V CB -0.555 31.320 31.823 0.088 0.000 0.666 89 V HN 0.375 nan 8.190 nan 0.000 0.456 90 K N -0.066 120.009 120.400 -0.542 0.000 1.978 90 K HA -0.153 4.167 4.320 -0.001 0.000 0.214 90 K C 2.142 178.554 176.600 -0.313 0.000 1.049 90 K CA 1.767 57.725 56.287 -0.549 0.000 0.939 90 K CB -0.541 31.506 32.500 -0.754 0.000 0.721 90 K HN 0.291 nan 8.250 nan 0.000 0.441 91 V N 1.313 121.025 119.914 -0.337 0.000 2.233 91 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 91 V C 2.355 178.388 176.094 -0.101 0.000 1.050 91 V CA 2.246 64.435 62.300 -0.186 0.000 1.010 91 V CB -0.780 30.958 31.823 -0.143 0.000 0.637 91 V HN 0.455 nan 8.190 nan 0.000 0.444 92 A N 0.084 122.779 122.820 -0.208 0.000 1.972 92 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 92 A C 2.317 179.812 177.584 -0.149 0.000 1.169 92 A CA 1.882 53.712 52.037 -0.345 0.000 0.635 92 A CB -1.183 17.307 19.000 -0.850 0.000 0.810 92 A HN 0.558 nan 8.150 nan 0.000 0.446 93 G N 1.115 109.952 108.800 0.062 0.000 2.604 93 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 93 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 93 G C 1.458 176.448 174.900 0.151 0.000 1.265 93 G CA 1.357 46.627 45.100 0.284 0.000 0.804 93 G HN 0.838 nan 8.290 nan 0.000 0.579 94 I N -0.912 119.707 120.570 0.082 0.000 3.001 94 I HA 0.061 4.230 4.170 -0.001 0.000 0.268 94 I C 2.497 178.658 176.117 0.074 0.000 1.267 94 I CA 1.340 62.693 61.300 0.089 0.000 1.472 94 I CB -0.178 37.863 38.000 0.069 0.000 1.089 94 I HN 0.209 nan 8.210 nan 0.000 0.468 95 S N 1.753 117.482 115.700 0.049 0.000 2.345 95 S HA -0.069 4.400 4.470 -0.001 0.000 0.219 95 S C 2.320 176.926 174.600 0.010 0.000 1.031 95 S CA 1.339 59.578 58.200 0.065 0.000 0.984 95 S CB -0.285 63.001 63.200 0.143 0.000 0.874 95 S HN 0.630 nan 8.310 nan 0.000 0.451 96 A N 1.679 124.443 122.820 -0.093 0.000 1.883 96 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 96 A C 2.113 179.672 177.584 -0.042 0.000 1.186 96 A CA 1.769 53.659 52.037 -0.246 0.000 0.624 96 A CB -1.002 17.504 19.000 -0.823 0.000 0.822 96 A HN 0.626 nan 8.150 nan 0.000 0.444 97 I N -0.275 120.372 120.570 0.128 0.000 2.118 97 I HA -0.280 3.889 4.170 -0.001 0.000 0.241 97 I C 2.737 178.940 176.117 0.144 0.000 1.070 97 I CA 1.356 62.797 61.300 0.235 0.000 1.327 97 I CB -0.763 37.378 38.000 0.235 0.000 1.034 97 I HN 0.413 nan 8.210 nan 0.000 0.405 98 G N 1.054 109.912 108.800 0.096 0.000 2.446 98 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 98 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 98 G C 1.682 176.613 174.900 0.053 0.000 1.168 98 G CA 0.908 46.046 45.100 0.063 0.000 0.771 98 G HN 0.345 nan 8.290 nan 0.000 0.551 99 I N 0.192 120.786 120.570 0.040 0.000 2.179 99 I HA -0.171 3.998 4.170 -0.001 0.000 0.242 99 I C 2.807 178.953 176.117 0.047 0.000 1.088 99 I CA 0.494 61.815 61.300 0.036 0.000 1.357 99 I CB -0.364 37.635 38.000 -0.001 0.000 1.051 99 I HN 0.039 nan 8.210 nan 0.000 0.409 100 V N 1.063 121.012 119.914 0.059 0.000 2.231 100 V HA -0.372 3.747 4.120 -0.001 0.000 0.248 100 V C 2.749 178.932 176.094 0.148 0.000 1.054 100 V CA 2.283 64.647 62.300 0.107 0.000 1.015 100 V CB -1.119 30.819 31.823 0.192 0.000 0.638 100 V HN 0.531 nan 8.190 nan 0.000 0.444 101 A N -0.523 122.393 122.820 0.161 0.000 1.892 101 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 101 A C 2.206 179.899 177.584 0.181 0.000 1.188 101 A CA 2.218 54.369 52.037 0.190 0.000 0.631 101 A CB -0.648 18.458 19.000 0.177 0.000 0.822 101 A HN 0.522 nan 8.150 nan 0.000 0.447 102 L N 0.196 121.498 121.223 0.132 0.000 2.093 102 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 102 L C 2.921 179.876 176.870 0.142 0.000 1.085 102 L CA 1.523 56.431 54.840 0.114 0.000 0.755 102 L CB -0.334 41.766 42.059 0.069 0.000 0.904 102 L HN 0.612 nan 8.230 nan 0.000 0.435 103 S N -2.384 113.409 115.700 0.154 0.000 2.446 103 S HA -0.077 4.393 4.470 -0.001 0.000 0.225 103 S C 1.880 176.604 174.600 0.206 0.000 1.016 103 S CA 0.913 59.222 58.200 0.182 0.000 0.943 103 S CB -0.356 62.958 63.200 0.189 0.000 0.786 103 S HN 0.266 nan 8.310 nan 0.000 0.508 104 T N 3.165 117.854 114.554 0.224 0.000 2.701 104 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 104 T C 2.353 177.316 174.700 0.438 0.000 1.040 104 T CA 2.127 64.424 62.100 0.329 0.000 1.147 104 T CB -1.058 68.018 68.868 0.348 0.000 0.865 104 T HN 0.826 nan 8.240 nan 0.000 0.426 105 T N -0.012 114.715 114.554 0.288 0.000 2.746 105 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 105 T C 2.286 177.033 174.700 0.078 0.000 1.039 105 T CA 1.287 63.408 62.100 0.035 0.000 1.142 105 T CB -1.331 67.577 68.868 0.067 0.000 0.866 105 T HN 0.428 nan 8.240 nan 0.000 0.444 106 C N 1.718 121.104 119.300 0.143 0.000 2.425 106 C HA 0.301 4.761 4.460 -0.001 0.000 0.277 106 C C 3.323 178.462 174.990 0.249 0.000 1.280 106 C CA 0.575 59.672 59.018 0.132 0.000 1.744 106 C CB -1.715 26.140 27.740 0.192 0.000 1.989 106 C HN 0.713 nan 8.230 nan 0.000 0.491 107 A N -1.231 121.807 122.820 0.363 0.000 1.930 107 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 107 A C 2.007 179.930 177.584 0.565 0.000 1.175 107 A CA 1.674 53.986 52.037 0.460 0.000 0.627 107 A CB -1.134 18.064 19.000 0.330 0.000 0.815 107 A HN 0.748 nan 8.150 nan 0.000 0.443 108 Y N 0.851 121.409 120.300 0.431 0.000 2.207 108 Y HA -0.158 4.391 4.550 -0.001 0.000 0.287 108 Y C 2.527 178.438 175.900 0.018 0.000 1.156 108 Y CA 1.082 59.256 58.100 0.124 0.000 1.182 108 Y CB -0.461 37.881 38.460 -0.196 0.000 0.979 108 Y HN 0.309 nan 8.280 nan 0.000 0.521 109 A N -0.765 122.014 122.820 -0.069 0.000 1.897 109 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 109 A C 2.079 179.650 177.584 -0.021 0.000 1.181 109 A CA 1.314 53.244 52.037 -0.179 0.000 0.620 109 A CB -1.335 17.485 19.000 -0.301 0.000 0.821 109 A HN 0.510 nan 8.150 nan 0.000 0.443 110 F N -0.329 119.700 119.950 0.133 0.000 2.407 110 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 110 F C 2.528 178.299 175.800 -0.048 0.000 1.097 110 F CA 0.678 58.695 58.000 0.030 0.000 1.422 110 F CB 0.171 39.139 39.000 -0.054 0.000 1.067 110 F HN 0.304 nan 8.300 nan 0.000 0.539 111 A N -0.621 122.296 122.820 0.161 0.000 1.973 111 A HA 0.112 4.431 4.320 -0.001 0.000 0.210 111 A C 2.001 179.568 177.584 -0.029 0.000 1.200 111 A CA 0.411 52.513 52.037 0.109 0.000 0.707 111 A CB 0.107 19.277 19.000 0.283 0.000 0.862 111 A HN 0.054 nan 8.150 nan 0.000 0.461 112 R N -1.384 119.006 120.500 -0.183 0.000 2.373 112 R HA 0.428 4.767 4.340 -0.001 0.000 0.221 112 R C -0.255 175.910 176.300 -0.224 0.000 0.893 112 R CA 0.237 56.175 56.100 -0.270 0.000 1.049 112 R CB 0.004 29.978 30.300 -0.543 0.000 1.119 112 R HN 0.441 nan 8.270 nan 0.000 0.535 113 M N 0.965 120.462 119.600 -0.172 0.000 2.311 113 M HA 0.405 4.884 4.480 -0.001 0.000 0.325 113 M C -0.499 175.812 176.300 0.019 0.000 1.061 113 M CA -0.393 54.871 55.300 -0.059 0.000 0.957 113 M CB 2.727 35.300 32.600 -0.045 0.000 1.646 113 M HN -0.354 nan 8.290 nan 0.000 0.434 114 R N 3.404 123.905 120.500 0.002 0.000 2.202 114 R HA 0.593 4.932 4.340 -0.001 0.000 0.334 114 R C -1.334 174.993 176.300 0.045 0.000 1.036 114 R CA -0.126 55.936 56.100 -0.063 0.000 0.878 114 R CB 0.486 30.752 30.300 -0.056 0.000 1.067 114 R HN 0.531 nan 8.270 nan 0.000 0.457 115 F N 0.464 120.383 119.950 -0.053 0.000 2.613 115 F HA 0.589 5.115 4.527 -0.001 0.000 0.310 115 F C -2.566 173.221 175.800 -0.022 0.000 1.085 115 F CA -3.466 54.505 58.000 -0.050 0.000 0.945 115 F CB 0.619 39.569 39.000 -0.082 0.000 1.298 115 F HN 0.279 nan 8.300 nan 0.000 0.455 116 P HA 0.217 nan 4.420 nan 0.000 0.263 116 P C 0.399 177.759 177.300 0.101 0.000 1.195 116 P CA 0.841 63.986 63.100 0.075 0.000 0.762 116 P CB 0.585 32.336 31.700 0.084 0.000 0.799 117 G N 3.539 112.345 108.800 0.010 0.000 2.326 117 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.286 117 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.286 117 G C 0.673 175.595 174.900 0.036 0.000 1.096 117 G CA 0.441 45.559 45.100 0.031 0.000 1.003 117 G HN 0.728 nan 8.290 nan 0.000 0.503 118 K N -1.306 118.995 120.400 -0.163 0.000 2.202 118 K HA 0.585 4.904 4.320 -0.001 0.000 0.201 118 K C 2.600 179.158 176.600 -0.069 0.000 1.051 118 K CA 0.965 57.145 56.287 -0.178 0.000 0.977 118 K CB -0.017 32.030 32.500 -0.756 0.000 0.792 118 K HN 0.704 nan 8.250 nan 0.000 0.469 119 A N 1.438 124.195 122.820 -0.105 0.000 1.968 119 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 119 A C 2.298 179.862 177.584 -0.034 0.000 1.169 119 A CA 1.867 53.855 52.037 -0.082 0.000 0.638 119 A CB -0.915 18.057 19.000 -0.046 0.000 0.812 119 A HN 0.438 nan 8.150 nan 0.000 0.446 120 T N -0.973 113.573 114.554 -0.014 0.000 2.985 120 T HA 0.050 4.399 4.350 -0.001 0.000 0.266 120 T C 1.755 176.449 174.700 -0.011 0.000 1.076 120 T CA 1.105 63.209 62.100 0.007 0.000 1.135 120 T CB -0.374 68.504 68.868 0.016 0.000 0.890 120 T HN 0.349 nan 8.240 nan 0.000 0.480 121 L N 0.151 121.372 121.223 -0.004 0.000 2.072 121 L HA 0.100 4.440 4.340 -0.001 0.000 0.205 121 L C 2.523 179.316 176.870 -0.128 0.000 1.079 121 L CA 0.969 55.801 54.840 -0.014 0.000 0.752 121 L CB -0.302 41.870 42.059 0.188 0.000 0.906 121 L HN 0.285 nan 8.230 nan 0.000 0.436 122 L N -0.145 120.904 121.223 -0.289 0.000 2.083 122 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 122 L C 2.711 179.660 176.870 0.131 0.000 1.083 122 L CA 1.233 55.843 54.840 -0.384 0.000 0.752 122 L CB -0.478 41.092 42.059 -0.816 0.000 0.899 122 L HN 0.261 nan 8.230 nan 0.000 0.433 123 K N 0.300 120.777 120.400 0.129 0.000 2.032 123 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 123 K C 1.991 178.671 176.600 0.132 0.000 1.048 123 K CA 1.694 58.084 56.287 0.172 0.000 0.927 123 K CB -0.391 32.175 32.500 0.110 0.000 0.712 123 K HN 0.325 nan 8.250 nan 0.000 0.441 124 G N 1.468 110.283 108.800 0.026 0.000 2.453 124 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.215 124 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.215 124 G C 1.590 176.463 174.900 -0.045 0.000 1.201 124 G CA 1.111 46.149 45.100 -0.103 0.000 0.784 124 G HN 0.265 nan 8.290 nan 0.000 0.545 125 M N -0.151 119.418 119.600 -0.051 0.000 2.116 125 M HA -0.109 4.370 4.480 -0.001 0.000 0.255 125 M C 2.555 178.962 176.300 0.178 0.000 1.075 125 M CA 1.324 56.655 55.300 0.052 0.000 1.087 125 M CB -0.435 32.183 32.600 0.029 0.000 1.340 125 M HN 0.229 nan 8.290 nan 0.000 0.402 126 L N 0.147 121.503 121.223 0.221 0.000 2.005 126 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 126 L C 2.294 179.265 176.870 0.168 0.000 1.072 126 L CA 1.367 56.313 54.840 0.177 0.000 0.744 126 L CB -0.173 41.946 42.059 0.100 0.000 0.895 126 L HN 0.261 nan 8.230 nan 0.000 0.433 127 I N -1.035 119.663 120.570 0.215 0.000 2.226 127 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 127 I C 2.082 178.390 176.117 0.318 0.000 1.100 127 I CA 1.150 62.591 61.300 0.236 0.000 1.374 127 I CB -0.292 37.861 38.000 0.255 0.000 1.057 127 I HN 0.150 nan 8.210 nan 0.000 0.413 128 F N 0.591 120.602 119.950 0.101 0.000 2.546 128 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 128 F C 2.435 178.302 175.800 0.111 0.000 1.120 128 F CA 1.128 59.191 58.000 0.105 0.000 1.456 128 F CB -0.534 38.510 39.000 0.074 0.000 1.088 128 F HN 0.173 nan 8.300 nan 0.000 0.572 129 Q N -0.956 119.004 119.800 0.266 0.000 2.319 129 Q HA 0.127 4.467 4.340 -0.001 0.000 0.209 129 Q C 1.414 177.501 176.000 0.146 0.000 0.884 129 Q CA -0.003 55.908 55.803 0.181 0.000 0.938 129 Q CB 0.190 29.012 28.738 0.141 0.000 1.098 129 Q HN 0.324 nan 8.270 nan 0.000 0.517 130 M N 0.694 120.381 119.600 0.144 0.000 2.608 130 M HA 0.151 4.631 4.480 -0.001 0.000 0.224 130 M C -0.665 175.684 176.300 0.082 0.000 1.204 130 M CA -0.001 55.349 55.300 0.084 0.000 0.984 130 M CB 0.298 32.926 32.600 0.047 0.000 1.691 130 M HN 0.035 nan 8.290 nan 0.000 0.469 131 F N 1.386 121.334 119.950 -0.004 0.000 2.394 131 F HA 0.404 4.931 4.527 -0.001 0.000 0.340 131 F C -1.711 174.083 175.800 -0.010 0.000 1.105 131 F CA -2.606 55.380 58.000 -0.023 0.000 1.124 131 F CB 0.740 39.715 39.000 -0.042 0.000 1.145 131 F HN -0.067 nan 8.300 nan 0.000 0.505 132 P HA 0.053 nan 4.420 nan 0.000 0.258 132 P C -0.832 176.577 177.300 0.182 0.000 1.172 132 P CA 0.096 63.190 63.100 -0.010 0.000 0.762 132 P CB 0.429 32.034 31.700 -0.158 0.000 0.764 133 A N 3.567 126.457 122.820 0.117 0.000 3.029 133 A HA 0.290 4.610 4.320 -0.001 0.000 0.251 133 A C 0.184 177.823 177.584 0.092 0.000 1.749 133 A CA -0.006 52.100 52.037 0.115 0.000 1.386 133 A CB -0.693 18.354 19.000 0.080 0.000 1.043 133 A HN 0.451 nan 8.150 nan 0.000 0.638 134 V N 1.867 121.851 119.914 0.116 0.000 2.823 134 V HA 0.442 4.562 4.120 -0.001 0.000 0.312 134 V C 0.628 176.780 176.094 0.096 0.000 1.072 134 V CA -0.648 61.703 62.300 0.084 0.000 0.937 134 V CB 1.596 33.455 31.823 0.060 0.000 1.013 134 V HN 0.628 nan 8.190 nan 0.000 0.430 135 L N 4.113 125.374 121.223 0.063 0.000 4.884 135 L HA -0.201 4.139 4.340 -0.001 0.000 0.430 135 L C 1.890 178.790 176.870 0.049 0.000 1.087 135 L CA 1.752 56.623 54.840 0.052 0.000 1.033 135 L CB -2.311 39.782 42.059 0.057 0.000 2.030 135 L HN 1.004 nan 8.230 nan 0.000 0.762 136 S N -1.403 114.334 115.700 0.060 0.000 2.395 136 S HA 0.019 4.489 4.470 -0.001 0.000 0.225 136 S C 1.738 176.382 174.600 0.074 0.000 1.027 136 S CA 0.913 59.147 58.200 0.058 0.000 0.965 136 S CB -0.133 63.110 63.200 0.072 0.000 0.812 136 S HN 0.549 nan 8.310 nan 0.000 0.482 137 L N 1.504 122.772 121.223 0.075 0.000 2.191 137 L HA -0.037 4.303 4.340 -0.001 0.000 0.212 137 L C 2.568 179.502 176.870 0.108 0.000 1.103 137 L CA 0.660 55.556 54.840 0.094 0.000 0.769 137 L CB -0.791 41.306 42.059 0.062 0.000 0.908 137 L HN 0.238 nan 8.230 nan 0.000 0.438 138 V N 0.221 120.178 119.914 0.070 0.000 2.343 138 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 138 V C 2.767 178.922 176.094 0.101 0.000 1.051 138 V CA 1.939 64.279 62.300 0.067 0.000 1.036 138 V CB -0.985 30.859 31.823 0.035 0.000 0.654 138 V HN 0.495 nan 8.190 nan 0.000 0.451 139 A N -0.330 122.537 122.820 0.080 0.000 1.897 139 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 139 A C 2.220 179.862 177.584 0.095 0.000 1.181 139 A CA 1.471 53.547 52.037 0.066 0.000 0.620 139 A CB -0.493 18.525 19.000 0.029 0.000 0.821 139 A HN 0.482 nan 8.150 nan 0.000 0.443 140 L N -2.208 119.100 121.223 0.141 0.000 2.083 140 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 140 L C 2.562 179.611 176.870 0.299 0.000 1.083 140 L CA 1.641 56.612 54.840 0.219 0.000 0.752 140 L CB -0.534 41.680 42.059 0.259 0.000 0.899 140 L HN 0.581 nan 8.230 nan 0.000 0.433 141 Y N 0.344 120.726 120.300 0.137 0.000 2.242 141 Y HA -0.235 4.314 4.550 -0.001 0.000 0.291 141 Y C 2.471 178.428 175.900 0.095 0.000 1.137 141 Y CA 1.225 59.396 58.100 0.117 0.000 1.181 141 Y CB -0.111 38.383 38.460 0.058 0.000 0.989 141 Y HN 0.115 nan 8.280 nan 0.000 0.527 142 A N -0.190 122.742 122.820 0.188 0.000 1.898 142 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 142 A C 2.124 179.703 177.584 -0.008 0.000 1.181 142 A CA 1.683 53.771 52.037 0.085 0.000 0.620 142 A CB -1.147 17.902 19.000 0.082 0.000 0.819 142 A HN 0.524 nan 8.150 nan 0.000 0.442 143 L N -1.380 119.822 121.223 -0.035 0.000 1.994 143 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 143 L C 2.129 178.858 176.870 -0.236 0.000 1.071 143 L CA 1.983 56.726 54.840 -0.162 0.000 0.745 143 L CB -0.769 41.134 42.059 -0.260 0.000 0.892 143 L HN 0.357 nan 8.230 nan 0.000 0.431 144 F N -0.419 119.461 119.950 -0.117 0.000 2.407 144 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 144 F C 2.211 177.878 175.800 -0.221 0.000 1.097 144 F CA 1.108 59.009 58.000 -0.166 0.000 1.422 144 F CB -0.319 38.575 39.000 -0.177 0.000 1.067 144 F HN 0.231 nan 8.300 nan 0.000 0.539 145 D N 0.102 120.435 120.400 -0.112 0.000 2.149 145 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 145 D C 2.224 178.464 176.300 -0.100 0.000 0.972 145 D CA 1.099 55.000 54.000 -0.165 0.000 0.835 145 D CB 0.113 40.795 40.800 -0.197 0.000 0.966 145 D HN -0.049 nan 8.370 nan 0.000 0.476 146 R N -0.487 119.975 120.500 -0.063 0.000 2.090 146 R HA 0.151 4.490 4.340 -0.001 0.000 0.228 146 R C 2.338 178.662 176.300 0.041 0.000 1.110 146 R CA 0.400 56.500 56.100 0.001 0.000 0.973 146 R CB -0.389 29.927 30.300 0.025 0.000 0.869 146 R HN 0.228 nan 8.270 nan 0.000 0.440 147 L N -0.913 120.284 121.223 -0.044 0.000 2.027 147 L HA -0.061 4.278 4.340 -0.001 0.000 0.206 147 L C 2.317 179.144 176.870 -0.071 0.000 1.074 147 L CA 1.610 56.413 54.840 -0.061 0.000 0.745 147 L CB -0.764 41.191 42.059 -0.172 0.000 0.898 147 L HN 0.392 nan 8.230 nan 0.000 0.433 148 G N 0.157 108.903 108.800 -0.091 0.000 2.469 148 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 148 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 148 G C 1.308 176.107 174.900 -0.169 0.000 1.136 148 G CA 1.053 46.077 45.100 -0.126 0.000 0.759 148 G HN 0.652 nan 8.290 nan 0.000 0.562 149 E N -1.070 118.987 120.200 -0.239 0.000 2.274 149 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 149 E C 1.769 178.086 176.600 -0.472 0.000 0.996 149 E CA 0.705 56.875 56.400 -0.383 0.000 0.840 149 E CB -0.293 29.093 29.700 -0.524 0.000 0.772 149 E HN 0.642 nan 8.360 nan 0.000 0.491 150 Y N 0.677 120.913 120.300 -0.107 0.000 2.382 150 Y HA 0.228 4.777 4.550 -0.001 0.000 0.292 150 Y C 0.988 176.805 175.900 -0.139 0.000 1.151 150 Y CA -0.392 57.644 58.100 -0.106 0.000 1.198 150 Y CB 0.740 39.138 38.460 -0.103 0.000 1.195 150 Y HN -0.035 nan 8.280 nan 0.000 0.530 151 I N 2.466 123.008 120.570 -0.048 0.000 2.405 151 I HA 0.322 4.492 4.170 -0.001 0.000 0.280 151 I C -2.641 173.256 176.117 -0.366 0.000 1.027 151 I CA -3.059 58.097 61.300 -0.240 0.000 1.161 151 I CB 0.438 38.247 38.000 -0.318 0.000 1.300 151 I HN -0.077 nan 8.210 nan 0.000 0.463 152 P HA 0.221 nan 4.420 nan 0.000 0.296 152 P C 0.883 177.844 177.300 -0.565 0.000 1.295 152 P CA -0.108 62.825 63.100 -0.278 0.000 0.754 152 P CB 0.264 31.924 31.700 -0.068 0.000 1.311 153 F N -2.469 117.452 119.950 -0.049 0.000 2.891 153 F HA -0.283 4.244 4.527 -0.001 0.000 0.391 153 F C 0.517 176.286 175.800 -0.053 0.000 0.622 153 F CA 1.492 59.465 58.000 -0.046 0.000 0.909 153 F CB -2.537 36.448 39.000 -0.025 0.000 1.509 153 F HN 0.194 nan 8.300 nan 0.000 0.291 154 I N -1.501 118.871 120.570 -0.331 0.000 3.947 154 I HA 0.732 4.902 4.170 -0.001 0.000 0.327 154 I C 1.109 177.187 176.117 -0.065 0.000 1.519 154 I CA -0.061 61.112 61.300 -0.212 0.000 1.122 154 I CB -0.034 37.691 38.000 -0.459 0.000 1.146 154 I HN 0.315 nan 8.210 nan 0.000 0.442 155 G N 1.616 110.368 108.800 -0.079 0.000 2.882 155 G HA2 0.560 4.519 3.960 -0.001 0.000 0.164 155 G HA3 0.560 4.519 3.960 -0.001 0.000 0.164 155 G C -0.204 174.652 174.900 -0.074 0.000 1.429 155 G CA -0.840 44.265 45.100 0.009 0.000 1.059 155 G HN 0.122 nan 8.290 nan 0.000 0.581 156 L N 0.073 121.233 121.223 -0.106 0.000 2.452 156 L HA 0.172 4.511 4.340 -0.001 0.000 0.267 156 L C 0.860 177.650 176.870 -0.133 0.000 1.188 156 L CA -0.003 54.738 54.840 -0.165 0.000 0.821 156 L CB 0.539 42.483 42.059 -0.193 0.000 1.102 156 L HN 0.654 nan 8.230 nan 0.000 0.470 157 N N 0.191 118.815 118.700 -0.127 0.000 2.725 157 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 157 N C -0.732 174.695 175.510 -0.138 0.000 1.031 157 N CA 1.175 54.160 53.050 -0.107 0.000 0.720 157 N CB -0.523 37.919 38.487 -0.075 0.000 0.930 157 N HN 0.822 nan 8.380 nan 0.000 0.543 158 T N -1.790 112.666 114.554 -0.162 0.000 2.932 158 T HA 0.303 4.653 4.350 -0.001 0.000 0.318 158 T C 0.927 175.548 174.700 -0.133 0.000 1.265 158 T CA -0.593 61.404 62.100 -0.172 0.000 1.036 158 T CB 0.763 69.590 68.868 -0.069 0.000 1.209 158 T HN 0.202 nan 8.240 nan 0.000 0.484 159 H N 2.767 121.822 119.070 -0.024 0.000 2.319 159 H HA 0.009 4.564 4.556 -0.001 0.000 0.299 159 H C 2.318 177.632 175.328 -0.023 0.000 1.092 159 H CA 2.174 58.202 56.048 -0.035 0.000 1.302 159 H CB -0.787 28.968 29.762 -0.012 0.000 1.373 159 H HN 0.812 nan 8.280 nan 0.000 0.497 160 G N 0.344 109.249 108.800 0.175 0.000 2.556 160 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.220 160 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.220 160 G C 2.083 177.058 174.900 0.125 0.000 1.156 160 G CA 1.285 46.501 45.100 0.194 0.000 0.766 160 G HN 0.555 nan 8.290 nan 0.000 0.583 161 G N 0.119 108.903 108.800 -0.026 0.000 2.418 161 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.217 161 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.217 161 G C 1.798 176.456 174.900 -0.403 0.000 1.158 161 G CA 1.289 46.262 45.100 -0.213 0.000 0.771 161 G HN 0.366 nan 8.290 nan 0.000 0.545 162 V N 2.152 121.858 119.914 -0.348 0.000 2.343 162 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 162 V C 2.779 178.496 176.094 -0.629 0.000 1.051 162 V CA 1.789 63.806 62.300 -0.471 0.000 1.036 162 V CB -0.576 31.090 31.823 -0.262 0.000 0.654 162 V HN 0.639 nan 8.190 nan 0.000 0.451 163 I N -2.512 117.913 120.570 -0.241 0.000 2.315 163 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 163 I C 2.337 178.444 176.117 -0.016 0.000 1.117 163 I CA 1.817 63.050 61.300 -0.111 0.000 1.404 163 I CB -0.548 37.490 38.000 0.065 0.000 1.071 163 I HN 0.159 nan 8.210 nan 0.000 0.419 164 F N 1.953 121.875 119.950 -0.046 0.000 2.234 164 F HA 0.011 4.538 4.527 -0.001 0.000 0.299 164 F C 2.611 178.485 175.800 0.124 0.000 1.087 164 F CA 1.374 59.426 58.000 0.087 0.000 1.340 164 F CB -0.248 38.862 39.000 0.184 0.000 1.031 164 F HN 0.153 nan 8.300 nan 0.000 0.500 165 A N -1.139 121.811 122.820 0.217 0.000 1.969 165 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 165 A C 1.670 179.341 177.584 0.144 0.000 1.169 165 A CA 1.306 53.465 52.037 0.203 0.000 0.635 165 A CB -1.118 17.892 19.000 0.016 0.000 0.810 165 A HN 0.446 nan 8.150 nan 0.000 0.445 166 Y N -0.897 119.461 120.300 0.097 0.000 2.561 166 Y HA 0.082 4.631 4.550 -0.001 0.000 0.291 166 Y C 1.631 177.553 175.900 0.036 0.000 1.141 166 Y CA -0.311 57.819 58.100 0.049 0.000 1.303 166 Y CB -0.514 37.952 38.460 0.010 0.000 1.015 166 Y HN 0.152 nan 8.280 nan 0.000 0.547 167 L N -0.518 120.783 121.223 0.129 0.000 2.465 167 L HA 0.021 4.361 4.340 -0.001 0.000 0.224 167 L C 2.367 179.275 176.870 0.063 0.000 1.145 167 L CA 1.094 55.953 54.840 0.033 0.000 0.834 167 L CB -1.379 40.584 42.059 -0.160 0.000 0.944 167 L HN 0.227 nan 8.230 nan 0.000 0.451 168 G N -0.945 107.918 108.800 0.105 0.000 2.448 168 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.218 168 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.218 168 G C 1.161 176.136 174.900 0.125 0.000 1.135 168 G CA 0.454 45.620 45.100 0.110 0.000 0.784 168 G HN 0.478 nan 8.290 nan 0.000 0.543 169 G N 0.702 109.588 108.800 0.143 0.000 3.343 169 G HA2 0.397 4.357 3.960 -0.001 0.000 0.264 169 G HA3 0.397 4.357 3.960 -0.001 0.000 0.264 169 G C 0.842 175.855 174.900 0.189 0.000 0.884 169 G CA -0.053 45.130 45.100 0.138 0.000 1.916 169 G HN 0.531 nan 8.290 nan 0.000 0.618 170 I N -2.373 118.303 120.570 0.176 0.000 4.312 170 I HA 0.372 4.541 4.170 -0.001 0.000 0.324 170 I C 2.322 178.548 176.117 0.182 0.000 1.298 170 I CA 0.336 61.777 61.300 0.235 0.000 1.231 170 I CB 0.335 38.449 38.000 0.189 0.000 1.152 170 I HN 0.132 nan 8.210 nan 0.000 0.421 171 A N 3.678 126.580 122.820 0.136 0.000 1.884 171 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 171 A C 2.405 180.086 177.584 0.161 0.000 1.197 171 A CA 2.820 54.944 52.037 0.146 0.000 0.637 171 A CB -1.261 17.826 19.000 0.144 0.000 0.827 171 A HN 0.706 nan 8.150 nan 0.000 0.450 172 L N -2.603 118.641 121.223 0.036 0.000 2.021 172 L HA -0.290 4.049 4.340 -0.001 0.000 0.215 172 L C 2.380 179.242 176.870 -0.013 0.000 1.074 172 L CA 2.695 57.500 54.840 -0.059 0.000 0.760 172 L CB -1.291 40.608 42.059 -0.266 0.000 0.889 172 L HN 0.495 nan 8.230 nan 0.000 0.433 173 H N -0.287 118.865 119.070 0.137 0.000 2.395 173 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 173 H C 2.399 177.803 175.328 0.125 0.000 1.070 173 H CA 1.162 57.280 56.048 0.117 0.000 1.356 173 H CB -0.145 29.673 29.762 0.093 0.000 1.401 173 H HN 0.119 nan 8.280 nan 0.000 0.524 174 V N 0.276 120.335 119.914 0.240 0.000 2.252 174 V HA -0.328 3.792 4.120 -0.001 0.000 0.249 174 V C 1.895 178.057 176.094 0.112 0.000 1.056 174 V CA 2.045 64.444 62.300 0.165 0.000 1.022 174 V CB -0.717 31.187 31.823 0.134 0.000 0.641 174 V HN 0.553 nan 8.190 nan 0.000 0.445 175 W N 0.430 121.747 121.300 0.028 0.000 2.318 175 W HA -0.249 4.410 4.660 -0.001 0.000 0.313 175 W C 2.714 179.251 176.519 0.030 0.000 1.221 175 W CA 2.321 59.666 57.345 0.001 0.000 1.266 175 W CB -0.710 28.735 29.460 -0.026 0.000 1.150 175 W HN 0.204 nan 8.180 nan 0.000 0.496 176 T N 0.373 115.108 114.554 0.302 0.000 2.643 176 T HA -0.261 4.088 4.350 -0.001 0.000 0.264 176 T C 1.641 176.421 174.700 0.133 0.000 1.045 176 T CA 1.642 63.867 62.100 0.209 0.000 1.155 176 T CB -0.815 68.165 68.868 0.186 0.000 0.863 176 T HN 0.147 nan 8.240 nan 0.000 0.420 177 I N 1.293 121.890 120.570 0.045 0.000 2.361 177 I HA -0.072 4.097 4.170 -0.001 0.000 0.251 177 I C 2.303 178.229 176.117 -0.320 0.000 1.133 177 I CA 1.557 62.745 61.300 -0.185 0.000 1.413 177 I CB -0.302 37.542 38.000 -0.259 0.000 1.073 177 I HN 0.095 nan 8.210 nan 0.000 0.424 178 K N 0.607 120.976 120.400 -0.052 0.000 2.032 178 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 178 K C 2.156 178.858 176.600 0.170 0.000 1.048 178 K CA 1.739 58.095 56.287 0.115 0.000 0.927 178 K CB -0.841 31.696 32.500 0.061 0.000 0.712 178 K HN 0.487 nan 8.250 nan 0.000 0.441 179 G N 0.062 108.964 108.800 0.170 0.000 2.440 179 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 179 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 179 G C 1.444 176.446 174.900 0.171 0.000 1.154 179 G CA 1.027 46.239 45.100 0.188 0.000 0.767 179 G HN 0.485 nan 8.290 nan 0.000 0.552 180 Y N 0.442 120.769 120.300 0.046 0.000 2.181 180 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 180 Y C 2.550 178.542 175.900 0.154 0.000 1.146 180 Y CA 1.468 59.596 58.100 0.048 0.000 1.164 180 Y CB -0.259 38.184 38.460 -0.028 0.000 0.982 180 Y HN 0.223 nan 8.280 nan 0.000 0.515 181 F N 0.518 120.644 119.950 0.293 0.000 2.087 181 F HA -0.330 4.196 4.527 -0.001 0.000 0.299 181 F C 2.218 178.074 175.800 0.093 0.000 1.100 181 F CA 1.545 59.673 58.000 0.213 0.000 1.226 181 F CB -0.296 38.838 39.000 0.223 0.000 0.983 181 F HN 0.129 nan 8.300 nan 0.000 0.479 182 E N -0.601 119.762 120.200 0.273 0.000 2.409 182 E HA -0.129 4.221 4.350 -0.001 0.000 0.198 182 E C 1.760 178.389 176.600 0.050 0.000 1.024 182 E CA 1.261 57.741 56.400 0.134 0.000 0.861 182 E CB -0.096 29.672 29.700 0.114 0.000 0.788 182 E HN 0.385 nan 8.360 nan 0.000 0.521 183 T N 0.763 115.310 114.554 -0.011 0.000 2.985 183 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 183 T C 0.928 175.580 174.700 -0.080 0.000 1.076 183 T CA 0.258 62.296 62.100 -0.102 0.000 1.135 183 T CB 0.163 68.863 68.868 -0.280 0.000 0.890 183 T HN 0.008 nan 8.240 nan 0.000 0.480 184 I N 3.138 123.690 120.570 -0.029 0.000 2.618 184 I HA 0.055 4.225 4.170 -0.001 0.000 0.284 184 I C 0.751 176.873 176.117 0.009 0.000 1.146 184 I CA -0.766 60.538 61.300 0.007 0.000 1.425 184 I CB -0.169 37.875 38.000 0.074 0.000 1.383 184 I HN 0.225 nan 8.210 nan 0.000 0.562 185 D N 3.983 124.382 120.400 -0.002 0.000 2.455 185 D HA -0.082 4.557 4.640 -0.001 0.000 0.241 185 D C 1.043 177.345 176.300 0.003 0.000 1.138 185 D CA 0.303 54.301 54.000 -0.002 0.000 0.877 185 D CB 1.074 41.870 40.800 -0.007 0.000 1.187 185 D HN 0.567 nan 8.370 nan 0.000 0.451 186 S N 1.884 117.586 115.700 0.003 0.000 2.469 186 S HA -0.115 4.355 4.470 -0.001 0.000 0.238 186 S C 1.826 176.427 174.600 0.000 0.000 0.998 186 S CA 1.003 59.205 58.200 0.002 0.000 0.957 186 S CB 0.163 63.364 63.200 0.000 0.000 0.764 186 S HN 0.455 nan 8.310 nan 0.000 0.514 187 S N 1.593 117.292 115.700 -0.001 0.000 2.387 187 S HA 0.042 4.511 4.470 -0.001 0.000 0.226 187 S C 1.624 176.222 174.600 -0.003 0.000 1.026 187 S CA 0.646 58.845 58.200 -0.003 0.000 0.972 187 S CB -0.239 62.958 63.200 -0.004 0.000 0.814 187 S HN 0.376 nan 8.310 nan 0.000 0.477 188 L N 1.859 123.079 121.223 -0.005 0.000 2.131 188 L HA -0.031 4.308 4.340 -0.001 0.000 0.210 188 L C 2.164 179.029 176.870 -0.008 0.000 1.092 188 L CA 1.616 56.450 54.840 -0.010 0.000 0.759 188 L CB -1.453 40.598 42.059 -0.015 0.000 0.903 188 L HN 0.403 nan 8.230 nan 0.000 0.435 189 E N -0.565 119.635 120.200 0.000 0.000 2.170 189 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 189 E C 1.948 178.556 176.600 0.014 0.000 0.981 189 E CA 0.342 56.749 56.400 0.012 0.000 0.830 189 E CB 0.120 29.837 29.700 0.029 0.000 0.775 189 E HN 0.546 nan 8.360 nan 0.000 0.470 190 E N 0.973 121.178 120.200 0.007 0.000 2.106 190 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 190 E C 2.087 178.690 176.600 0.005 0.000 0.984 190 E CA 0.882 57.286 56.400 0.006 0.000 0.806 190 E CB -0.066 29.636 29.700 0.003 0.000 0.750 190 E HN 0.187 nan 8.360 nan 0.000 0.458 191 A N 1.505 124.326 122.820 0.001 0.000 1.933 191 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 191 A C 2.381 179.965 177.584 0.000 0.000 1.175 191 A CA 1.613 53.649 52.037 -0.001 0.000 0.628 191 A CB -0.579 18.418 19.000 -0.006 0.000 0.814 191 A HN 0.290 nan 8.150 nan 0.000 0.444 192 A N -0.041 122.779 122.820 0.000 0.000 1.877 192 A HA 0.158 4.477 4.320 -0.001 0.000 0.216 192 A C 2.525 180.117 177.584 0.013 0.000 1.186 192 A CA 2.115 54.153 52.037 0.002 0.000 0.620 192 A CB -1.087 17.912 19.000 -0.001 0.000 0.822 192 A HN 1.071 nan 8.150 nan 0.000 0.443 193 A N -0.315 122.516 122.820 0.019 0.000 1.908 193 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 193 A C 2.112 179.706 177.584 0.017 0.000 1.181 193 A CA 1.589 53.639 52.037 0.023 0.000 0.627 193 A CB -0.617 18.397 19.000 0.023 0.000 0.818 193 A HN 0.478 nan 8.150 nan 0.000 0.445 194 L N -0.780 120.449 121.223 0.011 0.000 2.376 194 L HA -0.094 4.246 4.340 -0.001 0.000 0.219 194 L C 1.203 178.077 176.870 0.007 0.000 1.133 194 L CA 0.782 55.627 54.840 0.008 0.000 0.816 194 L CB -0.322 41.740 42.059 0.005 0.000 0.933 194 L HN 0.241 nan 8.230 nan 0.000 0.449 195 D N -0.055 120.349 120.400 0.007 0.000 2.349 195 D HA 0.084 4.723 4.640 -0.001 0.000 0.215 195 D C 1.491 177.798 176.300 0.012 0.000 1.016 195 D CA 0.957 54.961 54.000 0.007 0.000 0.870 195 D CB 0.523 41.325 40.800 0.003 0.000 0.917 195 D HN 0.297 nan 8.370 nan 0.000 0.524 196 G N -0.222 108.588 108.800 0.016 0.000 2.138 196 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.193 196 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.193 196 G C 0.394 175.313 174.900 0.032 0.000 0.998 196 G CA -0.045 45.068 45.100 0.022 0.000 0.668 196 G HN 0.526 nan 8.290 nan 0.000 0.516 197 A N 0.386 123.227 122.820 0.034 0.000 2.450 197 A HA 0.703 5.023 4.320 -0.001 0.000 0.255 197 A C 0.874 178.501 177.584 0.071 0.000 1.096 197 A CA 1.098 53.164 52.037 0.049 0.000 0.778 197 A CB 0.511 19.533 19.000 0.036 0.000 1.031 197 A HN 1.436 nan 8.150 nan 0.000 0.494 198 T N 3.101 117.713 114.554 0.097 0.000 2.926 198 T HA 0.267 4.616 4.350 -0.001 0.000 0.307 198 T C -1.308 173.494 174.700 0.169 0.000 1.059 198 T CA -1.152 61.024 62.100 0.127 0.000 1.122 198 T CB 0.353 69.308 68.868 0.146 0.000 0.972 198 T HN 0.423 nan 8.240 nan 0.000 0.545 199 P HA -0.138 nan 4.420 nan 0.000 0.219 199 P C 1.336 178.817 177.300 0.302 0.000 1.151 199 P CA 1.221 64.488 63.100 0.278 0.000 0.850 199 P CB -0.133 31.727 31.700 0.267 0.000 0.784 200 W N 0.508 121.864 121.300 0.093 0.000 2.379 200 W HA -0.154 4.505 4.660 -0.000 0.000 0.307 200 W C 1.866 178.429 176.519 0.073 0.000 1.200 200 W CA 1.482 58.868 57.345 0.069 0.000 1.297 200 W CB -0.616 28.874 29.460 0.050 0.000 1.140 200 W HN 0.044 nan 8.180 nan 0.000 0.507 201 Q N 0.139 120.030 119.800 0.151 0.000 2.124 201 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 201 Q C 2.505 178.452 176.000 -0.088 0.000 0.977 201 Q CA 1.914 57.729 55.803 0.021 0.000 0.850 201 Q CB -0.438 28.354 28.738 0.090 0.000 0.901 201 Q HN 0.251 nan 8.270 nan 0.000 0.429 202 A N 0.333 123.131 122.820 -0.036 0.000 1.898 202 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 202 A C 1.828 179.301 177.584 -0.184 0.000 1.181 202 A CA 1.000 53.005 52.037 -0.054 0.000 0.620 202 A CB -0.729 18.305 19.000 0.055 0.000 0.819 202 A HN 0.508 nan 8.150 nan 0.000 0.442 203 F N 0.117 119.747 119.950 -0.533 0.000 2.113 203 F HA -0.122 4.405 4.527 -0.001 0.000 0.297 203 F C 2.409 177.793 175.800 -0.692 0.000 1.103 203 F CA 2.042 59.481 58.000 -0.936 0.000 1.248 203 F CB -0.121 37.922 39.000 -1.596 0.000 0.999 203 F HN 0.134 nan 8.300 nan 0.000 0.475 204 R N 0.363 120.330 120.500 -0.888 0.000 2.062 204 R HA -0.016 4.324 4.340 -0.001 0.000 0.226 204 R C 2.185 178.175 176.300 -0.515 0.000 1.125 204 R CA 1.606 57.188 56.100 -0.863 0.000 0.966 204 R CB -0.366 29.499 30.300 -0.725 0.000 0.861 204 R HN 0.405 nan 8.270 nan 0.000 0.433 205 L N -0.074 120.942 121.223 -0.344 0.000 2.307 205 L HA 0.011 4.350 4.340 -0.001 0.000 0.211 205 L C 1.871 178.623 176.870 -0.197 0.000 1.099 205 L CA 0.200 54.908 54.840 -0.219 0.000 0.816 205 L CB 0.433 42.413 42.059 -0.132 0.000 0.952 205 L HN 0.035 nan 8.230 nan 0.000 0.455 206 V N -1.380 118.407 119.914 -0.211 0.000 2.721 206 V HA -0.054 4.066 4.120 -0.001 0.000 0.236 206 V C 1.832 177.819 176.094 -0.177 0.000 1.116 206 V CA 0.461 62.667 62.300 -0.157 0.000 1.148 206 V CB 0.040 31.801 31.823 -0.104 0.000 0.886 206 V HN 0.139 nan 8.190 nan 0.000 0.490 207 L N 0.043 121.125 121.223 -0.234 0.000 2.007 207 L HA 0.005 4.345 4.340 -0.001 0.000 0.205 207 L C 2.233 178.988 176.870 -0.191 0.000 1.073 207 L CA 1.818 56.536 54.840 -0.202 0.000 0.744 207 L CB -0.683 41.208 42.059 -0.280 0.000 0.898 207 L HN 0.168 nan 8.230 nan 0.000 0.435 208 L N 0.426 121.419 121.223 -0.384 0.000 1.978 208 L HA -0.212 4.128 4.340 -0.001 0.000 0.218 208 L C -0.228 176.464 176.870 -0.297 0.000 1.075 208 L CA 2.072 56.701 54.840 -0.351 0.000 0.767 208 L CB -2.275 39.435 42.059 -0.582 0.000 0.890 208 L HN 0.304 nan 8.230 nan 0.000 0.434 209 P HA -0.155 nan 4.420 nan 0.000 0.225 209 P C 1.630 178.786 177.300 -0.240 0.000 1.148 209 P CA 1.446 64.351 63.100 -0.325 0.000 0.779 209 P CB 0.072 31.616 31.700 -0.260 0.000 0.780 210 L N -1.272 119.870 121.223 -0.136 0.000 2.477 210 L HA 0.113 4.453 4.340 -0.001 0.000 0.220 210 L C 1.873 178.798 176.870 0.090 0.000 1.106 210 L CA 0.644 55.467 54.840 -0.029 0.000 0.851 210 L CB -0.350 41.713 42.059 0.006 0.000 0.994 210 L HN -0.119 nan 8.230 nan 0.000 0.462 211 S N -1.148 114.585 115.700 0.056 0.000 2.556 211 S HA 0.017 4.486 4.470 -0.001 0.000 0.216 211 S C 1.892 176.323 174.600 -0.281 0.000 0.970 211 S CA -0.160 58.080 58.200 0.066 0.000 0.912 211 S CB 0.550 63.936 63.200 0.311 0.000 0.790 211 S HN 0.054 nan 8.310 nan 0.000 0.504 212 V N 3.856 123.585 119.914 -0.309 0.000 2.313 212 V HA -0.191 3.928 4.120 -0.001 0.000 0.253 212 V C -0.362 175.579 176.094 -0.255 0.000 1.070 212 V CA 2.171 64.185 62.300 -0.476 0.000 1.057 212 V CB -1.162 30.151 31.823 -0.849 0.000 0.653 212 V HN 0.386 nan 8.190 nan 0.000 0.450 213 P HA -0.156 nan 4.420 nan 0.000 0.215 213 P C 1.798 178.994 177.300 -0.172 0.000 1.153 213 P CA 1.492 64.518 63.100 -0.123 0.000 0.853 213 P CB -0.111 31.537 31.700 -0.088 0.000 0.788 214 I N -0.919 119.372 120.570 -0.465 0.000 2.830 214 I HA -0.108 4.061 4.170 -0.001 0.000 0.263 214 I C 2.255 178.282 176.117 -0.149 0.000 1.230 214 I CA 0.810 61.896 61.300 -0.357 0.000 1.480 214 I CB -0.764 36.864 38.000 -0.619 0.000 1.095 214 I HN -0.210 nan 8.210 nan 0.000 0.455 215 L N -0.385 120.781 121.223 -0.094 0.000 2.109 215 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 215 L C 2.593 179.579 176.870 0.193 0.000 1.086 215 L CA 1.112 56.001 54.840 0.082 0.000 0.760 215 L CB -0.895 41.260 42.059 0.159 0.000 0.910 215 L HN 0.244 nan 8.230 nan 0.000 0.437 216 A N -0.181 122.773 122.820 0.223 0.000 1.930 216 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 216 A C 2.341 179.999 177.584 0.125 0.000 1.175 216 A CA 1.273 53.399 52.037 0.149 0.000 0.627 216 A CB -0.646 18.432 19.000 0.130 0.000 0.815 216 A HN 0.159 nan 8.150 nan 0.000 0.443 217 V N -0.279 119.689 119.914 0.090 0.000 2.233 217 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 217 V C 2.578 178.738 176.094 0.110 0.000 1.050 217 V CA 2.199 64.560 62.300 0.101 0.000 1.010 217 V CB -0.974 30.895 31.823 0.077 0.000 0.637 217 V HN 0.365 nan 8.190 nan 0.000 0.444 218 V N -0.614 119.340 119.914 0.067 0.000 2.287 218 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 218 V C 2.143 178.202 176.094 -0.058 0.000 1.053 218 V CA 2.635 64.900 62.300 -0.060 0.000 1.027 218 V CB -0.778 30.978 31.823 -0.113 0.000 0.646 218 V HN 0.565 nan 8.190 nan 0.000 0.447 219 F N 1.232 121.143 119.950 -0.065 0.000 2.069 219 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 219 F C 2.260 178.073 175.800 0.022 0.000 1.113 219 F CA 2.482 60.457 58.000 -0.042 0.000 1.214 219 F CB -0.226 38.726 39.000 -0.080 0.000 0.978 219 F HN 0.233 nan 8.300 nan 0.000 0.474 220 I N -1.258 119.468 120.570 0.260 0.000 2.252 220 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 220 I C 2.170 178.382 176.117 0.159 0.000 1.102 220 I CA 1.506 62.944 61.300 0.230 0.000 1.385 220 I CB -1.055 37.112 38.000 0.278 0.000 1.064 220 I HN 0.213 nan 8.210 nan 0.000 0.414 221 L N 1.086 122.383 121.223 0.125 0.000 2.042 221 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 221 L C 2.827 179.731 176.870 0.058 0.000 1.076 221 L CA 1.729 56.639 54.840 0.117 0.000 0.749 221 L CB -0.523 41.647 42.059 0.185 0.000 0.893 221 L HN 0.313 nan 8.230 nan 0.000 0.432 222 S N -0.698 114.981 115.700 -0.036 0.000 2.387 222 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 222 S C 1.742 176.244 174.600 -0.163 0.000 1.026 222 S CA 0.926 59.062 58.200 -0.108 0.000 0.972 222 S CB -0.347 62.730 63.200 -0.205 0.000 0.814 222 S HN 0.326 nan 8.310 nan 0.000 0.477 223 F N 2.984 122.726 119.950 -0.346 0.000 2.134 223 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 223 F C 1.887 177.581 175.800 -0.176 0.000 1.097 223 F CA 1.391 59.192 58.000 -0.332 0.000 1.264 223 F CB -0.397 38.374 39.000 -0.381 0.000 1.001 223 F HN 0.253 nan 8.300 nan 0.000 0.479 224 I N 0.163 120.745 120.570 0.019 0.000 2.353 224 I HA 0.004 4.173 4.170 -0.001 0.000 0.248 224 I C 2.265 178.292 176.117 -0.150 0.000 1.119 224 I CA 1.686 62.961 61.300 -0.042 0.000 1.417 224 I CB -1.517 36.517 38.000 0.057 0.000 1.078 224 I HN 0.028 nan 8.210 nan 0.000 0.421 225 A N 1.072 123.806 122.820 -0.143 0.000 1.940 225 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 225 A C 2.516 179.903 177.584 -0.329 0.000 1.176 225 A CA 2.174 54.101 52.037 -0.184 0.000 0.631 225 A CB -1.292 17.626 19.000 -0.136 0.000 0.814 225 A HN 0.656 nan 8.150 nan 0.000 0.446 226 A N -0.628 121.933 122.820 -0.432 0.000 1.975 226 A HA 0.123 4.443 4.320 -0.001 0.000 0.215 226 A C 2.010 179.351 177.584 -0.405 0.000 1.170 226 A CA 1.069 52.761 52.037 -0.575 0.000 0.656 226 A CB -0.338 18.345 19.000 -0.529 0.000 0.821 226 A HN 0.387 nan 8.150 nan 0.000 0.449 227 I N -0.217 120.101 120.570 -0.420 0.000 2.226 227 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 227 I C 2.323 178.311 176.117 -0.214 0.000 1.100 227 I CA 2.054 63.150 61.300 -0.341 0.000 1.374 227 I CB -1.000 36.781 38.000 -0.365 0.000 1.057 227 I HN 0.329 nan 8.210 nan 0.000 0.413 228 T N 0.069 114.507 114.554 -0.193 0.000 3.144 228 T HA -0.033 4.317 4.350 -0.001 0.000 0.249 228 T C 0.552 175.169 174.700 -0.138 0.000 1.089 228 T CA -0.235 61.781 62.100 -0.140 0.000 0.989 228 T CB -0.340 68.466 68.868 -0.104 0.000 0.992 228 T HN 0.174 nan 8.240 nan 0.000 0.540 229 E N 0.486 120.582 120.200 -0.174 0.000 2.259 229 E HA 0.311 4.660 4.350 -0.001 0.000 0.281 229 E C 0.425 176.972 176.600 -0.089 0.000 1.037 229 E CA -0.168 56.145 56.400 -0.145 0.000 0.854 229 E CB 0.986 30.538 29.700 -0.246 0.000 1.051 229 E HN 0.045 nan 8.360 nan 0.000 0.409 230 V N 5.859 125.730 119.914 -0.072 0.000 2.950 230 V HA 0.150 4.270 4.120 -0.001 0.000 0.231 230 V C -1.468 174.587 176.094 -0.065 0.000 1.205 230 V CA 0.332 62.578 62.300 -0.090 0.000 1.239 230 V CB -0.755 31.006 31.823 -0.103 0.000 1.050 230 V HN 0.593 nan 8.190 nan 0.000 0.498 231 P HA -0.144 nan 4.420 nan 0.000 0.213 231 P C 1.868 179.168 177.300 0.000 0.000 1.170 231 P CA 1.740 64.828 63.100 -0.021 0.000 0.902 231 P CB -0.074 31.627 31.700 0.002 0.000 0.789 232 V N -0.136 119.806 119.914 0.045 0.000 2.307 232 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 232 V C 2.496 178.590 176.094 -0.000 0.000 1.045 232 V CA 2.168 64.501 62.300 0.055 0.000 1.024 232 V CB -1.868 30.033 31.823 0.130 0.000 0.651 232 V HN 0.094 nan 8.190 nan 0.000 0.449 233 A N -0.587 122.246 122.820 0.021 0.000 1.930 233 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 233 A C 2.540 180.082 177.584 -0.071 0.000 1.175 233 A CA 2.122 54.146 52.037 -0.021 0.000 0.627 233 A CB -0.698 18.316 19.000 0.022 0.000 0.815 233 A HN 0.463 nan 8.150 nan 0.000 0.443 234 S N -0.832 114.806 115.700 -0.103 0.000 2.402 234 S HA -0.038 4.431 4.470 -0.001 0.000 0.229 234 S C 1.852 176.408 174.600 -0.074 0.000 1.021 234 S CA 1.076 59.185 58.200 -0.152 0.000 0.974 234 S CB -0.338 62.748 63.200 -0.190 0.000 0.800 234 S HN 0.484 nan 8.310 nan 0.000 0.484 235 L N 0.833 122.038 121.223 -0.031 0.000 2.217 235 L HA 0.116 4.456 4.340 -0.001 0.000 0.211 235 L C 1.669 178.589 176.870 0.083 0.000 1.107 235 L CA 1.449 56.307 54.840 0.030 0.000 0.783 235 L CB -0.516 41.576 42.059 0.055 0.000 0.919 235 L HN 0.422 nan 8.230 nan 0.000 0.442 236 L N -0.695 120.525 121.223 -0.006 0.000 2.316 236 L HA 0.069 4.409 4.340 -0.001 0.000 0.207 236 L C 0.674 177.516 176.870 -0.046 0.000 1.070 236 L CA 0.055 54.853 54.840 -0.071 0.000 0.820 236 L CB 0.095 42.006 42.059 -0.247 0.000 0.992 236 L HN 0.074 nan 8.230 nan 0.000 0.466 237 L N 0.213 121.431 121.223 -0.007 0.000 2.265 237 L HA 0.252 4.591 4.340 -0.001 0.000 0.288 237 L C 1.057 178.006 176.870 0.132 0.000 1.058 237 L CA -0.109 54.758 54.840 0.045 0.000 0.809 237 L CB 1.531 43.657 42.059 0.111 0.000 1.179 237 L HN 0.088 nan 8.230 nan 0.000 0.429 238 R N 0.476 121.005 120.500 0.048 0.000 2.056 238 R HA 0.084 4.423 4.340 -0.001 0.000 0.215 238 R C -0.192 176.043 176.300 -0.109 0.000 1.205 238 R CA -0.171 55.952 56.100 0.038 0.000 1.020 238 R CB 0.133 30.437 30.300 0.007 0.000 0.911 238 R HN 0.576 nan 8.270 nan 0.000 0.451 239 D N 1.671 121.970 120.400 -0.168 0.000 2.586 239 D HA -0.063 4.576 4.640 -0.001 0.000 0.234 239 D C 1.348 177.309 176.300 -0.564 0.000 1.132 239 D CA 0.214 54.065 54.000 -0.248 0.000 0.860 239 D CB 1.138 41.846 40.800 -0.152 0.000 1.159 239 D HN -0.119 nan 8.370 nan 0.000 0.490 240 V N 3.628 123.210 119.914 -0.553 0.000 2.252 240 V HA -0.314 3.806 4.120 -0.001 0.000 0.249 240 V C 1.952 177.918 176.094 -0.213 0.000 1.056 240 V CA 1.503 63.379 62.300 -0.707 0.000 1.022 240 V CB -0.410 31.360 31.823 -0.087 0.000 0.641 240 V HN 0.521 nan 8.190 nan 0.000 0.445 241 N N 0.844 119.546 118.700 0.003 0.000 2.430 241 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 241 N C 1.887 177.512 175.510 0.192 0.000 1.032 241 N CA 1.630 54.777 53.050 0.162 0.000 0.893 241 N CB -0.261 38.271 38.487 0.076 0.000 0.957 241 N HN 0.741 nan 8.380 nan 0.000 0.442 242 S N -1.240 114.476 115.700 0.025 0.000 2.535 242 S HA 0.079 4.548 4.470 -0.001 0.000 0.214 242 S C 0.627 175.348 174.600 0.201 0.000 0.980 242 S CA -0.598 57.636 58.200 0.057 0.000 0.907 242 S CB -0.356 62.754 63.200 -0.149 0.000 0.790 242 S HN 0.206 nan 8.310 nan 0.000 0.510 243 Y N 3.524 123.847 120.300 0.038 0.000 2.578 243 Y HA 0.134 4.684 4.550 -0.001 0.000 0.339 243 Y C 1.658 177.490 175.900 -0.112 0.000 1.231 243 Y CA -0.072 57.882 58.100 -0.242 0.000 1.461 243 Y CB 0.482 38.400 38.460 -0.903 0.000 1.323 243 Y HN 0.256 nan 8.280 nan 0.000 0.590 244 T N 0.150 114.701 114.554 -0.005 0.000 2.847 244 T HA 0.097 4.446 4.350 -0.001 0.000 0.279 244 T C 0.825 175.416 174.700 -0.183 0.000 0.984 244 T CA -0.973 61.107 62.100 -0.032 0.000 0.988 244 T CB 1.094 69.925 68.868 -0.061 0.000 1.040 244 T HN 0.575 nan 8.240 nan 0.000 0.528 245 L N 1.282 122.487 121.223 -0.030 0.000 2.083 245 L HA 0.109 4.448 4.340 -0.001 0.000 0.209 245 L C 2.692 179.446 176.870 -0.193 0.000 1.083 245 L CA 2.212 57.038 54.840 -0.023 0.000 0.752 245 L CB -1.604 40.524 42.059 0.114 0.000 0.899 245 L HN 0.931 nan 8.230 nan 0.000 0.433 246 A N -1.670 121.040 122.820 -0.184 0.000 2.019 246 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 246 A C 2.150 179.564 177.584 -0.284 0.000 1.164 246 A CA 1.872 53.793 52.037 -0.194 0.000 0.644 246 A CB -0.641 18.265 19.000 -0.156 0.000 0.805 246 A HN 0.325 nan 8.150 nan 0.000 0.449 247 V N -1.022 118.640 119.914 -0.421 0.000 2.492 247 V HA 0.028 4.148 4.120 -0.001 0.000 0.241 247 V C 2.758 178.289 176.094 -0.938 0.000 1.041 247 V CA 1.262 63.185 62.300 -0.629 0.000 1.057 247 V CB -1.247 30.170 31.823 -0.677 0.000 0.711 247 V HN 0.522 nan 8.190 nan 0.000 0.468 248 G N 1.274 109.356 108.800 -1.197 0.000 2.462 248 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 248 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 248 G C 1.540 175.858 174.900 -0.970 0.000 1.121 248 G CA 1.395 45.453 45.100 -1.736 0.000 0.758 248 G HN 0.636 nan 8.290 nan 0.000 0.559 249 M N -1.136 118.121 119.600 -0.570 0.000 2.541 249 M HA 0.374 4.854 4.480 -0.001 0.000 0.252 249 M C 2.050 178.210 176.300 -0.233 0.000 1.125 249 M CA 0.921 56.072 55.300 -0.248 0.000 1.091 249 M CB 0.252 32.928 32.600 0.126 0.000 1.420 249 M HN 0.042 nan 8.290 nan 0.000 0.486 250 Q N 0.997 120.566 119.800 -0.386 0.000 2.488 250 Q HA -0.023 4.317 4.340 -0.001 0.000 0.211 250 Q C 1.907 177.655 176.000 -0.421 0.000 0.967 250 Q CA 1.135 56.722 55.803 -0.361 0.000 0.926 250 Q CB -0.091 28.424 28.738 -0.371 0.000 0.992 250 Q HN 0.581 nan 8.270 nan 0.000 0.506 251 Q N -1.311 118.152 119.800 -0.561 0.000 2.230 251 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 251 Q C 1.147 176.980 176.000 -0.279 0.000 0.963 251 Q CA 1.042 56.555 55.803 -0.484 0.000 0.866 251 Q CB -0.067 28.199 28.738 -0.787 0.000 0.931 251 Q HN 0.657 nan 8.270 nan 0.000 0.452 252 Y N 0.308 120.524 120.300 -0.141 0.000 2.571 252 Y HA -0.006 4.544 4.550 -0.001 0.000 0.294 252 Y C 0.783 176.477 175.900 -0.342 0.000 1.141 252 Y CA -0.247 57.780 58.100 -0.121 0.000 1.308 252 Y CB 0.205 38.647 38.460 -0.030 0.000 1.002 252 Y HN -0.041 nan 8.280 nan 0.000 0.551 253 L N 2.035 123.033 121.223 -0.374 0.000 2.257 253 L HA 0.303 4.642 4.340 -0.001 0.000 0.290 253 L C -0.561 176.217 176.870 -0.152 0.000 1.044 253 L CA -0.407 54.100 54.840 -0.554 0.000 0.810 253 L CB 0.507 41.983 42.059 -0.972 0.000 1.193 253 L HN 0.150 nan 8.230 nan 0.000 0.425 254 N N 3.603 122.350 118.700 0.078 0.000 2.328 254 N HA 0.390 5.129 4.740 -0.001 0.000 0.299 254 N C -1.975 173.588 175.510 0.088 0.000 1.179 254 N CA -1.535 51.552 53.050 0.062 0.000 0.793 254 N CB 1.974 40.491 38.487 0.050 0.000 1.366 254 N HN 0.172 nan 8.380 nan 0.000 0.493 255 P HA -0.136 nan 4.420 nan 0.000 0.219 255 P C 1.095 178.385 177.300 -0.018 0.000 1.146 255 P CA 1.466 64.575 63.100 0.013 0.000 0.808 255 P CB 0.412 32.112 31.700 0.001 0.000 0.779 256 Q N -1.184 118.604 119.800 -0.020 0.000 2.394 256 Q HA 0.092 4.432 4.340 -0.001 0.000 0.218 256 Q C 0.250 176.206 176.000 -0.074 0.000 0.907 256 Q CA 0.592 56.371 55.803 -0.040 0.000 0.919 256 Q CB -0.123 28.606 28.738 -0.015 0.000 1.051 256 Q HN 0.320 nan 8.270 nan 0.000 0.538 257 N N -0.655 118.007 118.700 -0.064 0.000 2.598 257 N HA 0.229 4.969 4.740 -0.001 0.000 0.263 257 N C -1.782 173.727 175.510 -0.002 0.000 1.254 257 N CA -0.618 52.385 53.050 -0.078 0.000 0.863 257 N CB 0.695 39.179 38.487 -0.005 0.000 1.586 257 N HN 0.074 nan 8.380 nan 0.000 0.491 258 Y N 0.119 120.287 120.300 -0.219 0.000 2.387 258 Y HA 0.430 4.979 4.550 -0.001 0.000 0.330 258 Y C 0.700 176.377 175.900 -0.373 0.000 1.133 258 Y CA -1.323 56.458 58.100 -0.532 0.000 1.152 258 Y CB 2.311 39.996 38.460 -1.291 0.000 1.215 258 Y HN 0.240 nan 8.280 nan 0.000 0.466 259 L N 3.021 124.190 121.223 -0.089 0.000 2.480 259 L HA 0.048 4.388 4.340 -0.001 0.000 0.243 259 L C 0.238 177.066 176.870 -0.069 0.000 1.315 259 L CA -0.056 54.773 54.840 -0.017 0.000 1.231 259 L CB -0.484 41.616 42.059 0.067 0.000 1.444 259 L HN 0.833 nan 8.230 nan 0.000 0.409 260 W N 1.378 122.668 121.300 -0.016 0.000 2.304 260 W HA -0.227 4.432 4.660 -0.001 0.000 0.315 260 W C 2.372 178.802 176.519 -0.148 0.000 1.233 260 W CA 1.598 58.949 57.345 0.010 0.000 1.261 260 W CB -0.491 28.973 29.460 0.008 0.000 1.150 260 W HN 0.510 nan 8.180 nan 0.000 0.494 261 G N -0.026 108.652 108.800 -0.202 0.000 2.446 261 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 261 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 261 G C 1.181 175.750 174.900 -0.553 0.000 1.168 261 G CA 1.529 46.136 45.100 -0.821 0.000 0.771 261 G HN 0.215 nan 8.290 nan 0.000 0.551 262 D N -0.119 120.049 120.400 -0.388 0.000 2.178 262 D HA -0.072 4.568 4.640 -0.001 0.000 0.202 262 D C 2.022 177.950 176.300 -0.621 0.000 0.974 262 D CA 0.499 54.191 54.000 -0.514 0.000 0.841 262 D CB -0.186 40.124 40.800 -0.816 0.000 0.953 262 D HN 0.319 nan 8.370 nan 0.000 0.478 263 F N 2.075 121.664 119.950 -0.602 0.000 2.163 263 F HA -0.020 4.507 4.527 -0.001 0.000 0.297 263 F C 2.316 178.033 175.800 -0.139 0.000 1.094 263 F CA 1.163 59.007 58.000 -0.259 0.000 1.290 263 F CB -0.239 38.623 39.000 -0.230 0.000 1.017 263 F HN -0.100 nan 8.300 nan 0.000 0.483 264 A N 0.202 122.948 122.820 -0.124 0.000 1.930 264 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 264 A C 2.378 179.831 177.584 -0.218 0.000 1.175 264 A CA 1.479 53.437 52.037 -0.133 0.000 0.627 264 A CB -1.466 17.560 19.000 0.044 0.000 0.815 264 A HN 0.455 nan 8.150 nan 0.000 0.443 265 A N -0.068 122.525 122.820 -0.378 0.000 1.933 265 A HA 0.172 4.491 4.320 -0.001 0.000 0.218 265 A C 2.463 179.696 177.584 -0.584 0.000 1.175 265 A CA 1.974 53.531 52.037 -0.799 0.000 0.628 265 A CB -0.883 17.394 19.000 -1.205 0.000 0.814 265 A HN 0.985 nan 8.150 nan 0.000 0.444 266 A N -0.188 122.429 122.820 -0.339 0.000 1.898 266 A HA 0.225 4.544 4.320 -0.001 0.000 0.216 266 A C 2.483 179.953 177.584 -0.190 0.000 1.181 266 A CA 1.842 53.785 52.037 -0.156 0.000 0.620 266 A CB -0.953 18.063 19.000 0.028 0.000 0.819 266 A HN 1.026 nan 8.150 nan 0.000 0.442 267 A N -0.547 122.079 122.820 -0.324 0.000 1.933 267 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 267 A C 2.214 179.740 177.584 -0.096 0.000 1.175 267 A CA 1.858 53.725 52.037 -0.284 0.000 0.628 267 A CB -0.774 17.998 19.000 -0.381 0.000 0.814 267 A HN 0.366 nan 8.150 nan 0.000 0.444 268 V N -0.516 119.385 119.914 -0.023 0.000 2.323 268 V HA -0.252 3.868 4.120 -0.001 0.000 0.244 268 V C 2.564 178.763 176.094 0.174 0.000 1.041 268 V CA 1.974 64.355 62.300 0.135 0.000 1.025 268 V CB -0.654 31.378 31.823 0.349 0.000 0.656 268 V HN 0.568 nan 8.190 nan 0.000 0.451 269 M N 0.914 120.606 119.600 0.152 0.000 2.144 269 M HA -0.210 4.270 4.480 -0.001 0.000 0.260 269 M C 2.383 178.765 176.300 0.136 0.000 1.067 269 M CA 2.290 57.700 55.300 0.184 0.000 1.095 269 M CB -0.468 32.204 32.600 0.120 0.000 1.365 269 M HN 0.621 nan 8.290 nan 0.000 0.406 270 S N -0.089 115.653 115.700 0.070 0.000 2.447 270 S HA -0.022 4.448 4.470 -0.001 0.000 0.233 270 S C 1.877 176.519 174.600 0.070 0.000 1.006 270 S CA 0.865 59.095 58.200 0.050 0.000 0.957 270 S CB -0.487 62.702 63.200 -0.018 0.000 0.773 270 S HN 0.488 nan 8.310 nan 0.000 0.507 271 A N 1.150 124.018 122.820 0.079 0.000 2.067 271 A HA 0.287 4.607 4.320 -0.001 0.000 0.217 271 A C 2.050 179.706 177.584 0.120 0.000 1.156 271 A CA 0.760 52.848 52.037 0.085 0.000 0.683 271 A CB -0.603 18.438 19.000 0.069 0.000 0.808 271 A HN 0.468 nan 8.150 nan 0.000 0.455 272 L N 0.764 122.073 121.223 0.144 0.000 1.994 272 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 272 L C -0.569 176.405 176.870 0.173 0.000 1.071 272 L CA 2.421 57.353 54.840 0.153 0.000 0.745 272 L CB -0.841 41.319 42.059 0.168 0.000 0.892 272 L HN 0.210 nan 8.230 nan 0.000 0.431 273 P HA -0.162 nan 4.420 nan 0.000 0.218 273 P C 1.927 179.426 177.300 0.331 0.000 1.149 273 P CA 1.379 64.653 63.100 0.289 0.000 0.817 273 P CB -0.176 31.758 31.700 0.388 0.000 0.785 274 I N 0.337 121.105 120.570 0.330 0.000 2.179 274 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 274 I C 2.212 178.455 176.117 0.209 0.000 1.088 274 I CA 1.773 63.255 61.300 0.303 0.000 1.357 274 I CB -2.237 35.880 38.000 0.194 0.000 1.051 274 I HN 0.022 nan 8.210 nan 0.000 0.409 275 T N 1.526 116.177 114.554 0.162 0.000 2.746 275 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 275 T C 2.098 176.899 174.700 0.168 0.000 1.039 275 T CA 1.203 63.398 62.100 0.159 0.000 1.142 275 T CB -0.264 68.672 68.868 0.114 0.000 0.866 275 T HN 0.226 nan 8.240 nan 0.000 0.444 276 I N 0.691 121.331 120.570 0.118 0.000 2.226 276 I HA -0.126 4.043 4.170 -0.001 0.000 0.245 276 I C 2.464 178.583 176.117 0.004 0.000 1.100 276 I CA 0.878 62.216 61.300 0.064 0.000 1.374 276 I CB -0.437 37.599 38.000 0.060 0.000 1.057 276 I HN 0.068 nan 8.210 nan 0.000 0.413 277 V N 0.393 120.283 119.914 -0.040 0.000 2.427 277 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 277 V C 2.237 178.315 176.094 -0.027 0.000 1.051 277 V CA 1.742 63.946 62.300 -0.161 0.000 1.048 277 V CB -0.583 30.927 31.823 -0.522 0.000 0.666 277 V HN 0.364 nan 8.190 nan 0.000 0.456 278 F N 0.099 120.023 119.950 -0.044 0.000 2.146 278 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 278 F C 2.003 177.791 175.800 -0.021 0.000 1.096 278 F CA 1.594 59.591 58.000 -0.006 0.000 1.275 278 F CB -0.129 38.890 39.000 0.033 0.000 1.008 278 F HN 0.027 nan 8.300 nan 0.000 0.480 279 L N -0.401 120.852 121.223 0.050 0.000 2.056 279 L HA -0.227 4.113 4.340 -0.001 0.000 0.207 279 L C 2.413 179.203 176.870 -0.133 0.000 1.078 279 L CA 1.169 55.986 54.840 -0.038 0.000 0.749 279 L CB -0.651 41.436 42.059 0.048 0.000 0.901 279 L HN 0.186 nan 8.230 nan 0.000 0.433 280 L N -0.653 120.484 121.223 -0.143 0.000 2.093 280 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 280 L C 2.720 179.421 176.870 -0.281 0.000 1.085 280 L CA 1.020 55.740 54.840 -0.199 0.000 0.755 280 L CB -0.632 41.292 42.059 -0.225 0.000 0.904 280 L HN 0.227 nan 8.230 nan 0.000 0.435 281 A N -0.946 121.684 122.820 -0.315 0.000 2.121 281 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 281 A C 2.158 179.603 177.584 -0.231 0.000 1.154 281 A CA 0.948 52.785 52.037 -0.332 0.000 0.679 281 A CB -0.251 18.585 19.000 -0.274 0.000 0.795 281 A HN 0.378 nan 8.150 nan 0.000 0.458 282 Q N -0.014 119.633 119.800 -0.256 0.000 2.226 282 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 282 Q C 1.986 177.952 176.000 -0.057 0.000 0.975 282 Q CA 1.285 56.980 55.803 -0.179 0.000 0.866 282 Q CB -0.383 28.243 28.738 -0.186 0.000 0.915 282 Q HN 0.722 nan 8.270 nan 0.000 0.440 283 R N -0.926 119.549 120.500 -0.041 0.000 2.139 283 R HA -0.175 4.165 4.340 -0.001 0.000 0.243 283 R C 1.580 178.012 176.300 0.221 0.000 1.145 283 R CA 1.446 57.581 56.100 0.060 0.000 0.976 283 R CB -0.124 30.197 30.300 0.036 0.000 0.866 283 R HN 0.282 nan 8.270 nan 0.000 0.449 284 W N -0.078 121.146 121.300 -0.126 0.000 2.942 284 W HA 0.218 4.878 4.660 0.000 0.000 0.263 284 W C -0.169 176.287 176.519 -0.105 0.000 1.296 284 W CA -0.122 57.152 57.345 -0.119 0.000 1.504 284 W CB 0.133 29.506 29.460 -0.146 0.000 1.096 284 W HN -0.095 nan 8.180 nan 0.000 0.639 285 L N 1.247 122.528 121.223 0.097 0.000 2.358 285 L HA 0.317 4.657 4.340 -0.001 0.000 0.274 285 L C -0.191 176.690 176.870 0.018 0.000 1.136 285 L CA -0.240 54.617 54.840 0.029 0.000 0.970 285 L CB 0.152 42.199 42.059 -0.020 0.000 1.314 285 L HN -0.425 nan 8.230 nan 0.000 0.427 286 V N 2.745 122.671 119.914 0.019 0.000 2.760 286 V HA 0.439 4.559 4.120 -0.001 0.000 0.309 286 V C -0.224 175.883 176.094 0.021 0.000 1.077 286 V CA -0.612 61.696 62.300 0.013 0.000 0.910 286 V CB 2.492 34.317 31.823 0.003 0.000 1.008 286 V HN 0.632 nan 8.190 nan 0.000 0.424 287 N N 3.397 122.110 118.700 0.021 0.000 2.399 287 N HA 0.522 5.262 4.740 -0.001 0.000 0.250 287 N C 1.004 176.523 175.510 0.015 0.000 1.272 287 N CA 0.960 54.025 53.050 0.025 0.000 0.928 287 N CB 0.593 39.092 38.487 0.019 0.000 1.158 287 N HN 1.284 nan 8.380 nan 0.000 0.463 288 G N -0.289 108.520 108.800 0.015 0.000 2.283 288 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.280 288 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.280 288 G C 0.664 175.564 174.900 0.000 0.000 1.029 288 G CA 0.315 45.419 45.100 0.005 0.000 0.840 288 G HN 0.472 nan 8.290 nan 0.000 0.505 289 L N -1.160 120.066 121.223 0.005 0.000 2.141 289 L HA 0.009 4.349 4.340 -0.001 0.000 0.209 289 L C 2.806 179.671 176.870 -0.009 0.000 1.094 289 L CA 1.945 56.780 54.840 -0.008 0.000 0.763 289 L CB -0.042 42.014 42.059 -0.005 0.000 0.908 289 L HN 0.393 nan 8.230 nan 0.000 0.437 290 T N -0.820 113.734 114.554 0.001 0.000 3.086 290 T HA 0.282 4.631 4.350 -0.001 0.000 0.250 290 T C 0.777 175.472 174.700 -0.010 0.000 1.074 290 T CA 0.116 62.213 62.100 -0.005 0.000 0.988 290 T CB -0.072 68.795 68.868 -0.003 0.000 0.988 290 T HN 0.262 nan 8.240 nan 0.000 0.530 291 A N 0.580 123.395 122.820 -0.008 0.000 2.531 291 A HA 0.552 4.871 4.320 -0.001 0.000 0.236 291 A C 1.321 178.898 177.584 -0.011 0.000 1.062 291 A CA 0.512 52.543 52.037 -0.009 0.000 0.760 291 A CB -0.899 18.096 19.000 -0.007 0.000 0.995 291 A HN 0.973 nan 8.150 nan 0.000 0.501 292 G N 1.179 109.973 108.800 -0.010 0.000 2.553 292 G HA2 0.292 4.252 3.960 -0.001 0.000 0.242 292 G HA3 0.292 4.252 3.960 -0.001 0.000 0.242 292 G C 1.299 176.192 174.900 -0.011 0.000 1.277 292 G CA 0.905 45.998 45.100 -0.011 0.000 0.910 292 G HN 2.855 nan 8.290 nan 0.000 0.576 293 G N -1.974 106.819 108.800 -0.012 0.000 5.059 293 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.336 293 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.336 293 G C 0.807 175.701 174.900 -0.011 0.000 1.364 293 G CA 1.766 46.858 45.100 -0.013 0.000 1.020 293 G HN 2.120 nan 8.290 nan 0.000 0.807 294 V N 2.509 122.417 119.914 -0.010 0.000 2.394 294 V HA 0.541 4.660 4.120 -0.001 0.000 0.282 294 V C 0.518 176.607 176.094 -0.008 0.000 1.031 294 V CA -0.307 61.988 62.300 -0.009 0.000 0.881 294 V CB 1.581 33.399 31.823 -0.009 0.000 0.982 294 V HN 0.640 nan 8.190 nan 0.000 0.451 295 K N 3.500 123.896 120.400 -0.007 0.000 2.234 295 K HA 0.679 4.998 4.320 -0.001 0.000 0.282 295 K C 0.151 176.747 176.600 -0.006 0.000 1.039 295 K CA 0.397 56.680 56.287 -0.006 0.000 0.928 295 K CB 1.099 33.596 32.500 -0.006 0.000 1.039 295 K HN 1.002 nan 8.250 nan 0.000 0.470 296 G N 0.000 108.796 108.800 -0.006 0.000 5.446 296 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 296 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 296 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 296 G HN 0.000 nan 8.290 nan 0.000 0.925