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 2f1j_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTDLPGVGPS TAEKLVEAGY IDFMKIATAT VGELTDIEGI SEKAAAKMIM DATA SEQUENCE GARDLCDLGF KSGIDLLKQR STVWKLSTSS SELDSVLGGG LESQSVTEFA DATA SEQUENCE GVFGSGKTQI MHQSCVNLQN PEFLFYDEEA VSKGEVAQPK AVYIDTDGTF DATA SEQUENCE RPERIMQMAE HAGIDGQTVL DNTFVARAYN SDMQMLFAEK IEDLIQEGNN DATA SEQUENCE IKLVVIDSLT STFRNEYTGR GKLAERQQKL GRHMATLNKL ADLFNCVVLV DATA SEQUENCE TNQVSXXXXX XXXXXXXXXX XXXXGHAATF RFFVRKGKGD KRVAKLYDSP DATA SEQUENCE HLPDAEAIFR ITEKGIQD 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.979 176.870 0.182 0.000 1.165 5 L CA 0.000 55.043 54.840 0.338 0.000 0.813 5 L CB 0.000 42.189 42.059 0.217 0.000 0.961 6 T N -3.549 111.081 114.554 0.126 0.000 3.098 6 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 6 T C 0.985 175.717 174.700 0.052 0.000 1.145 6 T CA 1.344 63.484 62.100 0.068 0.000 1.092 6 T CB -0.268 68.631 68.868 0.052 0.000 0.908 6 T HN 0.107 nan 8.240 nan 0.000 0.526 7 D N 1.326 121.782 120.400 0.094 0.000 2.178 7 D HA 0.077 4.717 4.640 -0.001 0.000 0.202 7 D C 0.622 176.884 176.300 -0.062 0.000 0.974 7 D CA 0.460 54.492 54.000 0.053 0.000 0.841 7 D CB -0.395 40.502 40.800 0.161 0.000 0.953 7 D HN 0.444 nan 8.370 nan 0.000 0.478 8 L N 1.773 122.923 121.223 -0.121 0.000 2.462 8 L HA 0.167 4.506 4.340 -0.001 0.000 0.272 8 L C -2.054 174.757 176.870 -0.099 0.000 1.166 8 L CA -1.710 53.021 54.840 -0.182 0.000 0.880 8 L CB 0.122 42.057 42.059 -0.206 0.000 1.142 8 L HN -0.243 nan 8.230 nan 0.000 0.473 9 P HA -0.029 nan 4.420 nan 0.000 0.260 9 P C 0.839 178.105 177.300 -0.055 0.000 1.172 9 P CA 0.994 64.054 63.100 -0.066 0.000 0.760 9 P CB 0.667 32.326 31.700 -0.068 0.000 0.773 10 G N 1.744 110.521 108.800 -0.039 0.000 2.253 10 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.251 10 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.251 10 G C 0.089 174.974 174.900 -0.026 0.000 0.998 10 G CA -0.065 45.015 45.100 -0.032 0.000 0.621 10 G HN 0.525 nan 8.290 nan 0.000 0.524 11 V N 2.124 122.022 119.914 -0.027 0.000 2.353 11 V HA 0.642 4.761 4.120 -0.001 0.000 0.264 11 V C 1.227 177.322 176.094 0.001 0.000 1.049 11 V CA 0.202 62.495 62.300 -0.012 0.000 0.896 11 V CB 0.697 32.515 31.823 -0.009 0.000 1.025 11 V HN 0.687 nan 8.190 nan 0.000 0.475 12 G N 5.419 114.221 108.800 0.004 0.000 2.568 12 G HA2 0.488 4.447 3.960 -0.001 0.000 0.293 12 G HA3 0.488 4.447 3.960 -0.001 0.000 0.293 12 G C -1.868 173.042 174.900 0.016 0.000 1.347 12 G CA -1.131 43.975 45.100 0.009 0.000 1.039 12 G HN 0.520 nan 8.290 nan 0.000 0.523 13 P HA -0.096 nan 4.420 nan 0.000 0.216 13 P C 2.348 179.660 177.300 0.020 0.000 1.153 13 P CA 2.263 65.376 63.100 0.021 0.000 0.848 13 P CB 0.098 31.808 31.700 0.017 0.000 0.787 14 S N -1.855 113.854 115.700 0.015 0.000 2.383 14 S HA -0.129 4.341 4.470 -0.001 0.000 0.227 14 S C 1.937 176.547 174.600 0.016 0.000 1.026 14 S CA 1.885 60.094 58.200 0.014 0.000 0.981 14 S CB -1.930 61.276 63.200 0.010 0.000 0.818 14 S HN 0.079 nan 8.310 nan 0.000 0.472 15 T N 2.519 117.082 114.554 0.014 0.000 2.821 15 T HA 0.188 4.537 4.350 -0.001 0.000 0.267 15 T C 2.211 176.926 174.700 0.025 0.000 1.046 15 T CA 1.143 63.250 62.100 0.012 0.000 1.139 15 T CB -0.752 68.118 68.868 0.002 0.000 0.871 15 T HN 0.616 nan 8.240 nan 0.000 0.454 16 A N 1.463 124.302 122.820 0.032 0.000 1.940 16 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 16 A C 2.181 179.796 177.584 0.053 0.000 1.176 16 A CA 1.813 53.879 52.037 0.050 0.000 0.631 16 A CB -0.529 18.502 19.000 0.052 0.000 0.814 16 A HN 0.533 nan 8.150 nan 0.000 0.446 17 E N -0.356 119.869 120.200 0.040 0.000 2.072 17 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 17 E C 2.047 178.673 176.600 0.045 0.000 0.982 17 E CA 1.258 57.681 56.400 0.039 0.000 0.803 17 E CB -0.059 29.658 29.700 0.028 0.000 0.755 17 E HN 0.607 nan 8.360 nan 0.000 0.453 18 K N 0.300 120.724 120.400 0.041 0.000 2.097 18 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 18 K C 2.118 178.761 176.600 0.073 0.000 1.049 18 K CA 0.913 57.228 56.287 0.045 0.000 0.933 18 K CB -0.085 32.433 32.500 0.030 0.000 0.717 18 K HN 0.140 nan 8.250 nan 0.000 0.442 19 L N 0.353 121.623 121.223 0.079 0.000 2.056 19 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 19 L C 2.414 179.385 176.870 0.169 0.000 1.078 19 L CA 0.666 55.585 54.840 0.132 0.000 0.749 19 L CB -0.392 41.732 42.059 0.108 0.000 0.901 19 L HN 0.042 nan 8.230 nan 0.000 0.433 20 V N -0.133 119.847 119.914 0.110 0.000 2.427 20 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 20 V C 2.180 178.314 176.094 0.066 0.000 1.051 20 V CA 1.821 64.172 62.300 0.085 0.000 1.048 20 V CB -0.137 31.720 31.823 0.057 0.000 0.666 20 V HN 0.461 nan 8.190 nan 0.000 0.456 21 E N -0.458 119.781 120.200 0.066 0.000 2.427 21 E HA 0.053 4.403 4.350 -0.001 0.000 0.196 21 E C 1.825 178.461 176.600 0.061 0.000 1.028 21 E CA 0.741 57.170 56.400 0.049 0.000 0.864 21 E CB -0.036 29.689 29.700 0.041 0.000 0.813 21 E HN 0.651 nan 8.360 nan 0.000 0.514 22 A N -0.254 122.633 122.820 0.112 0.000 2.308 22 A HA 0.350 4.670 4.320 -0.001 0.000 0.217 22 A C 1.575 179.190 177.584 0.051 0.000 1.216 22 A CA 0.702 52.831 52.037 0.153 0.000 0.864 22 A CB 0.108 19.285 19.000 0.295 0.000 0.902 22 A HN 0.298 nan 8.150 nan 0.000 0.499 23 G N -1.721 107.073 108.800 -0.011 0.000 2.234 23 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.235 23 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.235 23 G C 0.010 174.774 174.900 -0.227 0.000 0.997 23 G CA 0.187 45.189 45.100 -0.162 0.000 0.623 23 G HN 0.456 nan 8.290 nan 0.000 0.514 24 Y N 1.590 121.920 120.300 0.050 0.000 2.627 24 Y HA 0.515 5.064 4.550 -0.001 0.000 0.347 24 Y C 1.897 177.839 175.900 0.071 0.000 1.099 24 Y CA 0.070 58.209 58.100 0.065 0.000 1.408 24 Y CB -0.072 38.423 38.460 0.059 0.000 1.247 24 Y HN 0.397 nan 8.280 nan 0.000 0.506 25 I N -1.904 118.753 120.570 0.145 0.000 3.616 25 I HA 0.183 4.352 4.170 -0.001 0.000 0.296 25 I C 0.363 176.540 176.117 0.100 0.000 1.226 25 I CA -0.122 61.242 61.300 0.107 0.000 1.394 25 I CB 0.356 38.382 38.000 0.044 0.000 1.171 25 I HN 0.247 nan 8.210 nan 0.000 0.442 26 D N 0.662 121.132 120.400 0.116 0.000 2.268 26 D HA 0.189 4.828 4.640 -0.001 0.000 0.249 26 D C 0.812 177.262 176.300 0.250 0.000 1.008 26 D CA -0.699 53.344 54.000 0.071 0.000 0.939 26 D CB 1.356 42.193 40.800 0.061 0.000 1.170 26 D HN 0.197 nan 8.370 nan 0.000 0.468 27 F N -0.453 119.532 119.950 0.059 0.000 2.134 27 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 27 F C 2.487 178.310 175.800 0.038 0.000 1.097 27 F CA 0.401 58.428 58.000 0.044 0.000 1.264 27 F CB -0.106 38.910 39.000 0.027 0.000 1.001 27 F HN 0.115 nan 8.300 nan 0.000 0.479 28 M N 0.591 120.324 119.600 0.222 0.000 2.149 28 M HA -0.215 4.264 4.480 -0.001 0.000 0.261 28 M C 2.064 178.415 176.300 0.085 0.000 1.064 28 M CA 1.575 56.938 55.300 0.105 0.000 1.102 28 M CB -1.017 31.604 32.600 0.034 0.000 1.369 28 M HN 0.071 nan 8.290 nan 0.000 0.408 29 K N -0.009 120.467 120.400 0.127 0.000 2.217 29 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 29 K C 1.751 178.501 176.600 0.249 0.000 1.051 29 K CA 0.783 57.164 56.287 0.156 0.000 0.952 29 K CB 0.125 32.726 32.500 0.168 0.000 0.736 29 K HN 0.288 nan 8.250 nan 0.000 0.453 30 I N 0.187 120.887 120.570 0.218 0.000 2.494 30 I HA -0.090 4.079 4.170 -0.001 0.000 0.250 30 I C 2.308 178.449 176.117 0.040 0.000 1.112 30 I CA 0.659 62.033 61.300 0.123 0.000 1.438 30 I CB -0.196 37.860 38.000 0.092 0.000 1.111 30 I HN 0.131 nan 8.210 nan 0.000 0.431 31 A N 0.725 123.571 122.820 0.043 0.000 1.978 31 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 31 A C 2.236 179.818 177.584 -0.004 0.000 1.170 31 A CA 2.348 54.386 52.037 0.000 0.000 0.636 31 A CB -0.975 18.030 19.000 0.009 0.000 0.810 31 A HN 0.519 nan 8.150 nan 0.000 0.448 32 T N -3.450 111.114 114.554 0.017 0.000 3.069 32 T HA 0.609 4.959 4.350 -0.001 0.000 0.252 32 T C 0.592 175.307 174.700 0.025 0.000 1.053 32 T CA 0.403 62.506 62.100 0.005 0.000 0.964 32 T CB -0.225 68.637 68.868 -0.009 0.000 1.005 32 T HN 0.562 nan 8.240 nan 0.000 0.532 33 A N 2.297 125.144 122.820 0.046 0.000 2.322 33 A HA 0.607 4.926 4.320 -0.001 0.000 0.269 33 A C 0.807 178.392 177.584 0.001 0.000 1.094 33 A CA -0.394 51.679 52.037 0.060 0.000 0.807 33 A CB 0.227 19.263 19.000 0.059 0.000 1.047 33 A HN 0.594 nan 8.150 nan 0.000 0.487 34 T N -0.884 113.673 114.554 0.006 0.000 2.913 34 T HA 0.360 4.709 4.350 -0.001 0.000 0.287 34 T C 1.056 175.733 174.700 -0.038 0.000 1.008 34 T CA -0.183 61.909 62.100 -0.014 0.000 1.067 34 T CB 0.965 69.833 68.868 0.000 0.000 0.996 34 T HN 0.525 nan 8.240 nan 0.000 0.513 35 V N 2.849 122.739 119.914 -0.040 0.000 2.568 35 V HA -0.072 4.047 4.120 -0.001 0.000 0.253 35 V C 2.776 178.842 176.094 -0.046 0.000 1.072 35 V CA 2.251 64.521 62.300 -0.051 0.000 1.084 35 V CB -1.586 30.213 31.823 -0.040 0.000 0.676 35 V HN 1.111 nan 8.190 nan 0.000 0.469 36 G N 0.256 109.040 108.800 -0.028 0.000 2.404 36 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 36 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 36 G C 1.383 176.275 174.900 -0.013 0.000 1.174 36 G CA 0.858 45.949 45.100 -0.016 0.000 0.780 36 G HN 0.607 nan 8.290 nan 0.000 0.537 37 E N 0.448 120.645 120.200 -0.005 0.000 2.070 37 E HA -0.126 4.224 4.350 -0.001 0.000 0.197 37 E C 2.537 179.105 176.600 -0.053 0.000 1.004 37 E CA 0.920 57.334 56.400 0.024 0.000 0.805 37 E CB -0.326 29.432 29.700 0.097 0.000 0.744 37 E HN 0.399 nan 8.360 nan 0.000 0.451 38 L N 1.127 122.255 121.223 -0.159 0.000 2.072 38 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 38 L C 2.937 179.741 176.870 -0.110 0.000 1.079 38 L CA 1.585 56.292 54.840 -0.222 0.000 0.752 38 L CB -1.106 40.797 42.059 -0.261 0.000 0.906 38 L HN 0.313 nan 8.230 nan 0.000 0.436 39 T N -3.822 110.688 114.554 -0.073 0.000 2.849 39 T HA -0.185 4.164 4.350 -0.001 0.000 0.270 39 T C 1.293 175.978 174.700 -0.026 0.000 1.066 39 T CA 1.363 63.436 62.100 -0.044 0.000 1.130 39 T CB -0.399 68.449 68.868 -0.033 0.000 0.864 39 T HN 0.199 nan 8.240 nan 0.000 0.481 40 D N 0.879 121.268 120.400 -0.017 0.000 2.363 40 D HA 0.110 4.749 4.640 -0.001 0.000 0.220 40 D C 1.723 178.031 176.300 0.013 0.000 0.994 40 D CA 0.056 54.059 54.000 0.004 0.000 0.890 40 D CB -0.148 40.664 40.800 0.020 0.000 0.906 40 D HN 0.368 nan 8.370 nan 0.000 0.530 41 I N 0.526 121.096 120.570 -0.000 0.000 2.756 41 I HA -0.117 4.052 4.170 -0.001 0.000 0.262 41 I C 0.256 176.381 176.117 0.013 0.000 1.225 41 I CA 0.536 61.845 61.300 0.015 0.000 1.472 41 I CB -1.163 36.831 38.000 -0.010 0.000 1.094 41 I HN 0.031 nan 8.210 nan 0.000 0.454 42 E N 0.852 121.054 120.200 0.003 0.000 7.387 42 E HA -0.118 4.231 4.350 -0.001 0.000 0.318 42 E C 0.710 177.311 176.600 0.001 0.000 0.824 42 E CA 0.888 57.290 56.400 0.003 0.000 1.347 42 E CB -1.040 28.666 29.700 0.010 0.000 0.927 42 E HN 0.630 nan 8.360 nan 0.000 0.269 43 G N 3.035 111.833 108.800 -0.003 0.000 2.179 43 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.220 43 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.220 43 G C -0.014 174.880 174.900 -0.010 0.000 0.990 43 G CA -0.085 45.013 45.100 -0.004 0.000 0.646 43 G HN 0.655 nan 8.290 nan 0.000 0.517 44 I N 2.859 123.418 120.570 -0.017 0.000 2.390 44 I HA 0.418 4.588 4.170 -0.001 0.000 0.283 44 I C 1.076 177.175 176.117 -0.030 0.000 1.016 44 I CA -0.804 60.479 61.300 -0.029 0.000 1.151 44 I CB 0.595 38.568 38.000 -0.046 0.000 1.293 44 I HN 0.359 nan 8.210 nan 0.000 0.458 45 S N 4.537 120.221 115.700 -0.027 0.000 2.596 45 S HA 0.111 4.580 4.470 -0.001 0.000 0.260 45 S C 1.147 175.727 174.600 -0.033 0.000 1.336 45 S CA -0.237 57.948 58.200 -0.026 0.000 0.993 45 S CB 0.929 64.115 63.200 -0.022 0.000 0.923 45 S HN 0.705 nan 8.310 nan 0.000 0.567 46 E N 0.128 120.311 120.200 -0.029 0.000 2.274 46 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 46 E C 1.648 178.228 176.600 -0.034 0.000 0.996 46 E CA 0.717 57.098 56.400 -0.032 0.000 0.840 46 E CB -0.143 29.541 29.700 -0.025 0.000 0.772 46 E HN 0.574 nan 8.360 nan 0.000 0.491 47 K N 1.688 122.070 120.400 -0.030 0.000 2.007 47 K HA 0.022 4.342 4.320 -0.001 0.000 0.206 47 K C 2.136 178.715 176.600 -0.036 0.000 1.047 47 K CA 1.662 57.931 56.287 -0.030 0.000 0.937 47 K CB -0.673 31.813 32.500 -0.024 0.000 0.718 47 K HN 0.168 nan 8.250 nan 0.000 0.438 48 A N 0.623 123.421 122.820 -0.037 0.000 1.933 48 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 48 A C 2.344 179.895 177.584 -0.055 0.000 1.175 48 A CA 2.093 54.105 52.037 -0.042 0.000 0.628 48 A CB -1.056 17.921 19.000 -0.037 0.000 0.814 48 A HN 0.441 nan 8.150 nan 0.000 0.444 49 A N -0.236 122.548 122.820 -0.059 0.000 1.902 49 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 49 A C 2.462 180.001 177.584 -0.074 0.000 1.181 49 A CA 2.046 54.037 52.037 -0.077 0.000 0.623 49 A CB -0.877 18.076 19.000 -0.077 0.000 0.818 49 A HN 1.042 nan 8.150 nan 0.000 0.443 50 A N -0.683 122.102 122.820 -0.058 0.000 1.970 50 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 50 A C 2.094 179.644 177.584 -0.057 0.000 1.170 50 A CA 1.704 53.709 52.037 -0.054 0.000 0.645 50 A CB -0.328 18.646 19.000 -0.043 0.000 0.816 50 A HN 0.528 nan 8.150 nan 0.000 0.447 51 K N 0.029 120.396 120.400 -0.055 0.000 2.025 51 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 51 K C 2.208 178.764 176.600 -0.073 0.000 1.049 51 K CA 1.704 57.956 56.287 -0.057 0.000 0.933 51 K CB -0.285 32.185 32.500 -0.049 0.000 0.714 51 K HN 0.667 nan 8.250 nan 0.000 0.438 52 M N -0.589 118.963 119.600 -0.080 0.000 2.296 52 M HA -0.060 4.420 4.480 -0.001 0.000 0.265 52 M C 1.690 177.924 176.300 -0.109 0.000 1.064 52 M CA 1.482 56.722 55.300 -0.100 0.000 1.109 52 M CB -0.359 32.185 32.600 -0.093 0.000 1.396 52 M HN 0.019 nan 8.290 nan 0.000 0.430 53 I N 0.813 121.328 120.570 -0.092 0.000 2.233 53 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 53 I C 2.910 178.978 176.117 -0.082 0.000 1.093 53 I CA 1.542 62.792 61.300 -0.083 0.000 1.380 53 I CB -0.364 37.593 38.000 -0.072 0.000 1.067 53 I HN 0.444 nan 8.210 nan 0.000 0.413 54 M N 0.917 120.471 119.600 -0.076 0.000 2.108 54 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 54 M C 2.185 178.434 176.300 -0.086 0.000 1.066 54 M CA 2.369 57.626 55.300 -0.072 0.000 1.107 54 M CB -0.524 32.040 32.600 -0.060 0.000 1.356 54 M HN 0.250 nan 8.290 nan 0.000 0.406 55 G N -0.342 108.396 108.800 -0.104 0.000 2.459 55 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 55 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 55 G C 1.521 176.313 174.900 -0.180 0.000 1.183 55 G CA 1.034 46.053 45.100 -0.134 0.000 0.776 55 G HN 0.653 nan 8.290 nan 0.000 0.552 56 A N 0.694 123.390 122.820 -0.207 0.000 1.940 56 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 56 A C 2.450 179.967 177.584 -0.112 0.000 1.176 56 A CA 1.732 53.629 52.037 -0.234 0.000 0.631 56 A CB -0.376 18.526 19.000 -0.163 0.000 0.814 56 A HN 0.398 nan 8.150 nan 0.000 0.446 57 R N -0.452 119.998 120.500 -0.084 0.000 2.073 57 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 57 R C 2.109 178.377 176.300 -0.053 0.000 1.134 57 R CA 1.431 57.496 56.100 -0.059 0.000 0.952 57 R CB -0.482 29.778 30.300 -0.067 0.000 0.850 57 R HN 0.718 nan 8.270 nan 0.000 0.433 58 D N 0.800 121.161 120.400 -0.065 0.000 2.097 58 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 58 D C 1.816 178.094 176.300 -0.036 0.000 0.989 58 D CA 1.170 55.140 54.000 -0.049 0.000 0.827 58 D CB 0.188 40.956 40.800 -0.054 0.000 0.966 58 D HN 0.013 nan 8.370 nan 0.000 0.456 59 L N 0.733 121.919 121.223 -0.062 0.000 2.079 59 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 59 L C 2.642 179.544 176.870 0.053 0.000 1.081 59 L CA 1.106 55.933 54.840 -0.022 0.000 0.752 59 L CB -0.738 41.246 42.059 -0.126 0.000 0.896 59 L HN 0.262 nan 8.230 nan 0.000 0.433 60 C N -0.871 118.457 119.300 0.046 0.000 2.673 60 C HA 0.141 4.600 4.460 -0.001 0.000 0.274 60 C C 1.069 176.077 174.990 0.031 0.000 1.276 60 C CA -0.445 58.614 59.018 0.068 0.000 1.701 60 C CB -1.571 26.215 27.740 0.076 0.000 1.836 60 C HN 0.679 nan 8.230 nan 0.000 0.596 61 D N -0.038 120.369 120.400 0.012 0.000 2.708 61 D HA -0.161 4.478 4.640 -0.001 0.000 0.236 61 D C -0.508 175.784 176.300 -0.013 0.000 1.146 61 D CA 0.294 54.295 54.000 0.002 0.000 0.662 61 D CB -0.866 39.943 40.800 0.015 0.000 1.059 61 D HN 0.172 nan 8.370 nan 0.000 0.428 62 L N 0.203 121.408 121.223 -0.031 0.000 2.395 62 L HA 0.780 5.119 4.340 -0.001 0.000 0.269 62 L C 1.644 178.459 176.870 -0.092 0.000 1.133 62 L CA 1.309 56.115 54.840 -0.057 0.000 0.812 62 L CB 0.978 42.999 42.059 -0.064 0.000 1.125 62 L HN 0.397 nan 8.230 nan 0.000 0.452 63 G N 1.423 110.143 108.800 -0.133 0.000 2.345 63 G HA2 0.106 4.065 3.960 -0.001 0.000 0.285 63 G HA3 0.106 4.065 3.960 -0.001 0.000 0.285 63 G C -1.312 173.466 174.900 -0.203 0.000 1.297 63 G CA -1.016 43.947 45.100 -0.227 0.000 0.875 63 G HN 0.192 nan 8.290 nan 0.000 0.506 64 F N 1.486 121.433 119.950 -0.006 0.000 2.484 64 F HA 0.528 5.054 4.527 -0.001 0.000 0.360 64 F C 0.978 176.775 175.800 -0.004 0.000 1.101 64 F CA 0.076 58.072 58.000 -0.006 0.000 1.251 64 F CB 1.103 40.099 39.000 -0.006 0.000 1.132 64 F HN -0.061 nan 8.300 nan 0.000 0.570 65 K N 2.006 122.522 120.400 0.194 0.000 2.426 65 K HA 0.653 4.972 4.320 -0.001 0.000 0.251 65 K C -0.884 175.767 176.600 0.085 0.000 0.941 65 K CA -0.741 55.609 56.287 0.105 0.000 0.808 65 K CB 2.183 34.721 32.500 0.063 0.000 1.265 65 K HN 0.713 nan 8.250 nan 0.000 0.432 66 S N -1.209 114.524 115.700 0.055 0.000 2.656 66 S HA 0.780 5.249 4.470 -0.001 0.000 0.273 66 S C 0.397 175.011 174.600 0.024 0.000 1.168 66 S CA -0.040 58.180 58.200 0.034 0.000 0.817 66 S CB 1.576 64.788 63.200 0.020 0.000 1.146 66 S HN 0.959 nan 8.310 nan 0.000 0.475 67 G N 1.399 110.208 108.800 0.016 0.000 2.596 67 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.295 67 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.295 67 G C 0.783 175.693 174.900 0.017 0.000 1.240 67 G CA 0.385 45.493 45.100 0.013 0.000 0.985 67 G HN 1.677 nan 8.290 nan 0.000 0.555 68 I N 0.823 121.404 120.570 0.017 0.000 2.399 68 I HA -0.150 4.019 4.170 -0.001 0.000 0.254 68 I C 2.091 178.222 176.117 0.023 0.000 1.146 68 I CA 2.547 63.859 61.300 0.020 0.000 1.412 68 I CB -0.278 37.734 38.000 0.020 0.000 1.076 68 I HN 0.469 nan 8.210 nan 0.000 0.432 69 D N 0.712 121.127 120.400 0.025 0.000 2.218 69 D HA -0.151 4.489 4.640 -0.001 0.000 0.204 69 D C 2.234 178.550 176.300 0.026 0.000 0.976 69 D CA 1.074 55.091 54.000 0.028 0.000 0.853 69 D CB -0.135 40.684 40.800 0.032 0.000 0.939 69 D HN 0.415 nan 8.370 nan 0.000 0.481 70 L N 0.021 121.258 121.223 0.023 0.000 2.093 70 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 70 L C 2.438 179.317 176.870 0.015 0.000 1.085 70 L CA 0.604 55.455 54.840 0.018 0.000 0.755 70 L CB -0.310 41.757 42.059 0.014 0.000 0.904 70 L HN 0.047 nan 8.230 nan 0.000 0.435 71 L N -0.392 120.842 121.223 0.019 0.000 2.093 71 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 71 L C 2.617 179.505 176.870 0.030 0.000 1.085 71 L CA 1.292 56.145 54.840 0.022 0.000 0.755 71 L CB -0.507 41.567 42.059 0.024 0.000 0.904 71 L HN 0.228 nan 8.230 nan 0.000 0.435 72 K N -0.273 120.147 120.400 0.032 0.000 2.097 72 K HA -0.221 4.098 4.320 -0.001 0.000 0.205 72 K C 2.145 178.769 176.600 0.040 0.000 1.050 72 K CA 1.181 57.491 56.287 0.039 0.000 0.938 72 K CB -0.127 32.395 32.500 0.037 0.000 0.718 72 K HN 0.113 nan 8.250 nan 0.000 0.442 73 Q N 1.803 121.622 119.800 0.030 0.000 2.050 73 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 73 Q C 1.997 178.013 176.000 0.027 0.000 0.980 73 Q CA 1.695 57.514 55.803 0.026 0.000 0.840 73 Q CB -0.204 28.544 28.738 0.016 0.000 0.898 73 Q HN 0.031 nan 8.270 nan 0.000 0.424 74 R N -0.301 120.211 120.500 0.019 0.000 2.120 74 R HA 0.069 4.409 4.340 -0.001 0.000 0.234 74 R C 2.037 178.363 176.300 0.043 0.000 1.123 74 R CA 1.709 57.817 56.100 0.013 0.000 0.975 74 R CB -0.719 29.578 30.300 -0.004 0.000 0.866 74 R HN 0.262 nan 8.270 nan 0.000 0.446 75 S N -0.594 115.141 115.700 0.059 0.000 2.474 75 S HA -0.091 4.378 4.470 -0.001 0.000 0.235 75 S C 1.456 176.130 174.600 0.122 0.000 0.997 75 S CA 1.293 59.547 58.200 0.091 0.000 0.949 75 S CB -0.265 62.987 63.200 0.086 0.000 0.766 75 S HN 0.721 nan 8.310 nan 0.000 0.517 76 T N -0.509 114.107 114.554 0.103 0.000 3.113 76 T HA 0.078 4.428 4.350 -0.001 0.000 0.263 76 T C 0.564 175.366 174.700 0.169 0.000 1.143 76 T CA 0.153 62.329 62.100 0.127 0.000 1.090 76 T CB -0.401 68.523 68.868 0.092 0.000 0.922 76 T HN 0.044 nan 8.240 nan 0.000 0.521 77 V N 4.610 124.602 119.914 0.130 0.000 2.427 77 V HA 0.307 4.427 4.120 -0.001 0.000 0.268 77 V C 0.358 176.556 176.094 0.174 0.000 1.046 77 V CA -1.426 60.924 62.300 0.083 0.000 0.970 77 V CB -0.318 31.519 31.823 0.023 0.000 1.001 77 V HN 0.573 nan 8.190 nan 0.000 0.476 78 W N 4.726 126.088 121.300 0.103 0.000 2.415 78 W HA 0.780 5.440 4.660 -0.000 0.000 0.355 78 W C -0.800 175.799 176.519 0.135 0.000 1.161 78 W CA -1.383 56.056 57.345 0.158 0.000 1.315 78 W CB 0.937 30.476 29.460 0.132 0.000 1.261 78 W HN 0.344 nan 8.180 nan 0.000 0.636 79 K N 1.504 122.137 120.400 0.389 0.000 2.422 79 K HA 0.505 4.824 4.320 -0.001 0.000 0.251 79 K C -1.459 175.284 176.600 0.237 0.000 0.933 79 K CA -1.113 55.270 56.287 0.160 0.000 0.798 79 K CB 2.752 35.387 32.500 0.224 0.000 1.238 79 K HN 0.288 nan 8.250 nan 0.000 0.428 80 L N 1.682 122.949 121.223 0.073 0.000 2.282 80 L HA 0.344 4.683 4.340 -0.001 0.000 0.288 80 L C -0.075 176.781 176.870 -0.023 0.000 1.033 80 L CA 0.124 55.007 54.840 0.072 0.000 0.807 80 L CB 1.700 43.842 42.059 0.139 0.000 1.209 80 L HN 0.686 nan 8.230 nan 0.000 0.423 81 S N 1.794 117.392 115.700 -0.170 0.000 2.585 81 S HA 0.194 4.663 4.470 -0.001 0.000 0.273 81 S C 1.130 175.646 174.600 -0.139 0.000 1.339 81 S CA 0.225 58.342 58.200 -0.138 0.000 1.028 81 S CB 0.622 63.548 63.200 -0.456 0.000 0.906 81 S HN 0.855 nan 8.310 nan 0.000 0.528 82 T N 0.333 114.803 114.554 -0.140 0.000 3.069 82 T HA 0.262 4.612 4.350 -0.001 0.000 0.252 82 T C 0.797 175.393 174.700 -0.174 0.000 1.053 82 T CA 0.360 62.361 62.100 -0.165 0.000 0.964 82 T CB -0.245 68.482 68.868 -0.234 0.000 1.005 82 T HN 0.809 nan 8.240 nan 0.000 0.532 83 S N -0.251 115.322 115.700 -0.210 0.000 2.765 83 S HA -0.157 4.312 4.470 -0.001 0.000 0.266 83 S C 0.326 174.865 174.600 -0.101 0.000 1.302 83 S CA 0.873 58.980 58.200 -0.156 0.000 1.274 83 S CB -1.886 61.312 63.200 -0.004 0.000 1.559 83 S HN 0.920 nan 8.310 nan 0.000 0.658 84 S N 0.517 116.141 115.700 -0.127 0.000 2.456 84 S HA 0.655 5.124 4.470 -0.001 0.000 0.316 84 S C 1.038 175.610 174.600 -0.047 0.000 1.089 84 S CA 0.124 58.281 58.200 -0.072 0.000 1.101 84 S CB 1.518 64.635 63.200 -0.138 0.000 0.995 84 S HN 0.263 nan 8.310 nan 0.000 0.468 85 S N 4.161 119.855 115.700 -0.010 0.000 2.356 85 S HA -0.099 4.371 4.470 -0.001 0.000 0.223 85 S C 1.809 176.417 174.600 0.014 0.000 1.032 85 S CA 0.976 59.172 58.200 -0.006 0.000 1.005 85 S CB -0.336 62.866 63.200 0.004 0.000 0.867 85 S HN 0.823 nan 8.310 nan 0.000 0.449 86 E N 0.848 121.076 120.200 0.046 0.000 2.070 86 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 86 E C 2.144 178.793 176.600 0.081 0.000 1.004 86 E CA 0.928 57.374 56.400 0.076 0.000 0.805 86 E CB -0.470 29.304 29.700 0.122 0.000 0.744 86 E HN 0.305 nan 8.360 nan 0.000 0.451 87 L N 1.906 123.158 121.223 0.048 0.000 2.005 87 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 87 L C 1.679 178.568 176.870 0.032 0.000 1.072 87 L CA 1.925 56.774 54.840 0.015 0.000 0.744 87 L CB -0.650 41.303 42.059 -0.176 0.000 0.895 87 L HN -0.075 nan 8.230 nan 0.000 0.433 88 D N -1.074 119.324 120.400 -0.003 0.000 2.133 88 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 88 D C 2.406 178.726 176.300 0.033 0.000 0.997 88 D CA 1.529 55.541 54.000 0.020 0.000 0.840 88 D CB -0.303 40.507 40.800 0.015 0.000 0.947 88 D HN 0.415 nan 8.370 nan 0.000 0.452 89 S N -0.321 115.395 115.700 0.026 0.000 2.348 89 S HA -0.136 4.333 4.470 -0.001 0.000 0.221 89 S C 2.112 176.745 174.600 0.055 0.000 1.033 89 S CA 1.089 59.304 58.200 0.025 0.000 1.010 89 S CB -0.374 62.840 63.200 0.024 0.000 0.891 89 S HN 0.075 nan 8.310 nan 0.000 0.442 90 V N 1.653 121.625 119.914 0.097 0.000 2.720 90 V HA -0.065 4.054 4.120 -0.001 0.000 0.256 90 V C 2.089 178.276 176.094 0.155 0.000 1.082 90 V CA 1.449 63.831 62.300 0.136 0.000 1.101 90 V CB -0.578 31.380 31.823 0.225 0.000 0.693 90 V HN 0.485 nan 8.190 nan 0.000 0.479 91 L N 0.010 121.327 121.223 0.156 0.000 2.554 91 L HA 0.256 4.595 4.340 -0.001 0.000 0.226 91 L C 1.665 178.587 176.870 0.088 0.000 1.137 91 L CA 0.848 55.767 54.840 0.131 0.000 0.863 91 L CB -0.322 41.777 42.059 0.067 0.000 0.985 91 L HN 0.514 nan 8.230 nan 0.000 0.451 92 G N -0.361 108.478 108.800 0.065 0.000 2.160 92 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.244 92 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.244 92 G C 0.730 175.669 174.900 0.065 0.000 1.022 92 G CA 0.167 45.302 45.100 0.058 0.000 0.741 92 G HN 0.606 nan 8.290 nan 0.000 0.508 93 G N -2.334 106.491 108.800 0.041 0.000 3.288 93 G HA2 0.563 4.523 3.960 -0.001 0.000 0.195 93 G HA3 0.563 4.523 3.960 -0.001 0.000 0.195 93 G C 1.317 176.294 174.900 0.127 0.000 1.093 93 G CA 1.163 46.281 45.100 0.030 0.000 0.852 93 G HN 2.719 nan 8.290 nan 0.000 0.453 94 G N -0.771 108.097 108.800 0.114 0.000 2.337 94 G HA2 0.508 4.467 3.960 -0.001 0.000 0.298 94 G HA3 0.508 4.467 3.960 -0.001 0.000 0.298 94 G C -0.772 174.113 174.900 -0.025 0.000 1.335 94 G CA -0.427 44.739 45.100 0.110 0.000 0.875 94 G HN 0.938 nan 8.290 nan 0.000 0.579 95 L N 0.891 122.070 121.223 -0.074 0.000 2.540 95 L HA 0.192 4.532 4.340 -0.001 0.000 0.276 95 L C 0.804 177.507 176.870 -0.278 0.000 1.212 95 L CA 0.290 55.014 54.840 -0.193 0.000 0.893 95 L CB 0.175 42.163 42.059 -0.118 0.000 1.138 95 L HN 0.468 nan 8.230 nan 0.000 0.491 96 E N 1.960 121.929 120.200 -0.385 0.000 2.283 96 E HA 0.211 4.560 4.350 -0.001 0.000 0.278 96 E C -0.175 176.189 176.600 -0.394 0.000 1.027 96 E CA -0.440 55.764 56.400 -0.328 0.000 0.843 96 E CB 1.406 31.008 29.700 -0.163 0.000 1.062 96 E HN 0.696 nan 8.360 nan 0.000 0.401 97 S N 2.504 117.847 115.700 -0.595 0.000 2.632 97 S HA 0.081 4.550 4.470 -0.001 0.000 0.267 97 S C 0.377 174.824 174.600 -0.256 0.000 1.276 97 S CA -0.564 57.262 58.200 -0.624 0.000 0.998 97 S CB 1.136 63.645 63.200 -1.152 0.000 0.953 97 S HN 0.714 nan 8.310 nan 0.000 0.547 98 Q N -1.066 118.650 119.800 -0.139 0.000 2.489 98 Q HA -0.146 4.194 4.340 -0.001 0.000 0.259 98 Q C -0.582 175.401 176.000 -0.029 0.000 0.934 98 Q CA 0.995 56.763 55.803 -0.058 0.000 1.131 98 Q CB -2.090 26.622 28.738 -0.043 0.000 1.472 98 Q HN 0.705 nan 8.270 nan 0.000 0.560 99 S N -1.036 114.650 115.700 -0.022 0.000 2.565 99 S HA 0.590 5.059 4.470 -0.001 0.000 0.269 99 S C -0.841 173.781 174.600 0.036 0.000 1.153 99 S CA -0.650 57.579 58.200 0.047 0.000 0.835 99 S CB 2.482 65.800 63.200 0.197 0.000 1.122 99 S HN 0.082 nan 8.310 nan 0.000 0.462 100 V N 2.197 122.150 119.914 0.065 0.000 2.398 100 V HA 0.548 4.668 4.120 -0.001 0.000 0.286 100 V C -0.187 175.965 176.094 0.096 0.000 1.026 100 V CA -0.304 62.022 62.300 0.043 0.000 0.868 100 V CB 1.558 33.385 31.823 0.008 0.000 0.982 100 V HN 0.910 nan 8.190 nan 0.000 0.443 101 T N 4.838 119.420 114.554 0.047 0.000 2.779 101 T HA 0.391 4.740 4.350 -0.001 0.000 0.280 101 T C -0.373 174.313 174.700 -0.022 0.000 0.987 101 T CA -0.364 61.745 62.100 0.014 0.000 0.966 101 T CB 1.174 69.984 68.868 -0.097 0.000 0.933 101 T HN 0.840 nan 8.240 nan 0.000 0.442 102 E N 3.085 123.256 120.200 -0.048 0.000 2.166 102 E HA 0.465 4.814 4.350 -0.001 0.000 0.275 102 E C -1.409 175.156 176.600 -0.059 0.000 0.941 102 E CA -0.713 55.701 56.400 0.023 0.000 0.784 102 E CB 0.744 30.512 29.700 0.113 0.000 1.115 102 E HN 0.430 nan 8.360 nan 0.000 0.399 103 F N 2.977 123.049 119.950 0.203 0.000 2.375 103 F HA 0.552 5.078 4.527 -0.001 0.000 0.361 103 F C 0.240 176.154 175.800 0.189 0.000 1.117 103 F CA -0.500 57.623 58.000 0.205 0.000 1.037 103 F CB 1.897 40.932 39.000 0.058 0.000 1.192 103 F HN 0.505 nan 8.300 nan 0.000 0.452 104 A N 2.435 125.486 122.820 0.384 0.000 2.356 104 A HA 1.003 5.322 4.320 -0.001 0.000 0.323 104 A C -0.095 177.588 177.584 0.166 0.000 1.119 104 A CA -0.238 51.986 52.037 0.311 0.000 0.790 104 A CB 1.476 20.713 19.000 0.395 0.000 1.273 104 A HN 1.038 nan 8.150 nan 0.000 0.452 105 G N -1.032 107.824 108.800 0.094 0.000 2.316 105 G HA2 0.599 4.558 3.960 -0.001 0.000 0.296 105 G HA3 0.599 4.558 3.960 -0.001 0.000 0.296 105 G C -0.467 174.448 174.900 0.025 0.000 1.399 105 G CA 0.048 45.064 45.100 -0.140 0.000 0.833 105 G HN 2.000 nan 8.290 nan 0.000 0.565 106 V N -1.112 118.810 119.914 0.013 0.000 3.237 106 V HA 0.629 4.749 4.120 -0.001 0.000 0.305 106 V C 0.865 177.062 176.094 0.171 0.000 1.096 106 V CA -0.714 61.659 62.300 0.121 0.000 1.130 106 V CB 0.839 32.735 31.823 0.121 0.000 1.048 106 V HN 0.882 nan 8.190 nan 0.000 0.484 107 F N 2.380 122.357 119.950 0.045 0.000 2.578 107 F HA 0.476 5.003 4.527 -0.001 0.000 0.376 107 F C 1.465 177.277 175.800 0.021 0.000 1.085 107 F CA 0.793 58.817 58.000 0.040 0.000 1.260 107 F CB 0.433 39.460 39.000 0.044 0.000 1.095 107 F HN 1.175 nan 8.300 nan 0.000 0.573 108 G N 2.365 111.530 108.800 0.608 0.000 2.175 108 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.244 108 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.244 108 G C 0.995 175.975 174.900 0.132 0.000 0.982 108 G CA 0.492 45.763 45.100 0.284 0.000 0.641 108 G HN 0.962 nan 8.290 nan 0.000 0.527 109 S N -0.359 115.405 115.700 0.107 0.000 2.481 109 S HA 0.382 4.851 4.470 -0.001 0.000 0.231 109 S C 2.138 176.769 174.600 0.051 0.000 0.996 109 S CA 1.629 59.850 58.200 0.035 0.000 0.942 109 S CB 0.134 63.324 63.200 -0.017 0.000 0.768 109 S HN 2.394 nan 8.310 nan 0.000 0.520 110 G N 0.938 109.779 108.800 0.069 0.000 2.164 110 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.154 110 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.154 110 G C 0.655 175.560 174.900 0.009 0.000 1.014 110 G CA 0.116 45.254 45.100 0.064 0.000 0.683 110 G HN 0.451 nan 8.290 nan 0.000 0.500 111 K N -0.037 120.370 120.400 0.011 0.000 1.991 111 K HA -0.090 4.230 4.320 -0.001 0.000 0.212 111 K C 2.492 179.084 176.600 -0.014 0.000 1.049 111 K CA 1.983 58.259 56.287 -0.017 0.000 0.932 111 K CB -0.428 32.095 32.500 0.038 0.000 0.717 111 K HN 0.268 nan 8.250 nan 0.000 0.441 112 T N 1.663 116.248 114.554 0.051 0.000 2.788 112 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 112 T C 1.870 176.693 174.700 0.205 0.000 1.044 112 T CA 1.086 63.284 62.100 0.163 0.000 1.139 112 T CB -0.114 68.855 68.868 0.167 0.000 0.867 112 T HN 0.190 nan 8.240 nan 0.000 0.454 113 Q N 0.722 120.555 119.800 0.056 0.000 2.061 113 Q HA -0.000 4.339 4.340 -0.001 0.000 0.204 113 Q C 2.445 178.449 176.000 0.007 0.000 0.984 113 Q CA 1.298 57.108 55.803 0.011 0.000 0.846 113 Q CB -0.695 28.038 28.738 -0.009 0.000 0.902 113 Q HN 0.542 nan 8.270 nan 0.000 0.421 114 I N 0.305 120.803 120.570 -0.120 0.000 2.286 114 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 114 I C 2.208 178.236 176.117 -0.149 0.000 1.115 114 I CA 0.797 61.931 61.300 -0.277 0.000 1.392 114 I CB -0.262 37.327 38.000 -0.685 0.000 1.065 114 I HN 0.190 nan 8.210 nan 0.000 0.418 115 M N -0.239 119.333 119.600 -0.046 0.000 2.086 115 M HA -0.218 4.261 4.480 -0.001 0.000 0.261 115 M C 2.342 178.735 176.300 0.154 0.000 1.067 115 M CA 1.985 57.294 55.300 0.015 0.000 1.116 115 M CB -1.673 30.925 32.600 -0.004 0.000 1.348 115 M HN 0.245 nan 8.290 nan 0.000 0.407 116 H N -0.485 118.680 119.070 0.157 0.000 2.321 116 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 116 H C 2.157 177.529 175.328 0.072 0.000 1.087 116 H CA 1.974 58.104 56.048 0.137 0.000 1.319 116 H CB -0.295 29.468 29.762 0.003 0.000 1.379 116 H HN 0.317 nan 8.280 nan 0.000 0.501 117 Q N 0.441 120.329 119.800 0.146 0.000 2.096 117 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 117 Q C 2.248 178.294 176.000 0.077 0.000 0.982 117 Q CA 2.007 57.858 55.803 0.079 0.000 0.850 117 Q CB -0.201 28.541 28.738 0.007 0.000 0.901 117 Q HN 0.335 nan 8.270 nan 0.000 0.422 118 S N -1.003 114.727 115.700 0.050 0.000 2.382 118 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 118 S C 2.056 176.714 174.600 0.097 0.000 1.027 118 S CA 1.083 59.318 58.200 0.058 0.000 0.991 118 S CB -0.598 62.614 63.200 0.020 0.000 0.823 118 S HN 0.543 nan 8.310 nan 0.000 0.469 119 C N 1.065 120.433 119.300 0.114 0.000 2.422 119 C HA 0.007 4.467 4.460 -0.001 0.000 0.279 119 C C 2.641 177.686 174.990 0.093 0.000 1.305 119 C CA 0.360 59.452 59.018 0.124 0.000 1.757 119 C CB -1.256 26.591 27.740 0.178 0.000 1.962 119 C HN 0.407 nan 8.230 nan 0.000 0.499 120 V N 1.639 121.607 119.914 0.090 0.000 2.283 120 V HA -0.149 3.971 4.120 -0.001 0.000 0.243 120 V C 2.121 178.241 176.094 0.045 0.000 1.039 120 V CA 2.000 64.335 62.300 0.058 0.000 1.016 120 V CB -0.710 31.152 31.823 0.064 0.000 0.650 120 V HN 0.465 nan 8.190 nan 0.000 0.449 121 N N 0.310 119.077 118.700 0.111 0.000 2.272 121 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 121 N C 1.726 177.307 175.510 0.119 0.000 1.014 121 N CA 0.955 54.123 53.050 0.195 0.000 0.870 121 N CB -0.523 38.199 38.487 0.391 0.000 0.975 121 N HN 0.341 nan 8.380 nan 0.000 0.433 122 L N 0.595 121.877 121.223 0.099 0.000 2.127 122 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 122 L C 0.987 177.857 176.870 0.000 0.000 1.089 122 L CA 1.426 56.312 54.840 0.077 0.000 0.757 122 L CB -0.096 42.019 42.059 0.092 0.000 0.899 122 L HN 0.197 nan 8.230 nan 0.000 0.434 123 Q N -0.572 119.212 119.800 -0.026 0.000 2.403 123 Q HA 0.058 4.397 4.340 -0.001 0.000 0.203 123 Q C 0.219 176.147 176.000 -0.120 0.000 0.932 123 Q CA 0.153 55.917 55.803 -0.066 0.000 0.945 123 Q CB -0.335 28.368 28.738 -0.059 0.000 1.045 123 Q HN 0.323 nan 8.270 nan 0.000 0.511 124 N N 1.835 120.430 118.700 -0.174 0.000 2.609 124 N HA 0.109 4.848 4.740 -0.001 0.000 0.234 124 N C -1.861 173.538 175.510 -0.185 0.000 1.001 124 N CA -1.943 50.918 53.050 -0.315 0.000 0.926 124 N CB 1.416 39.427 38.487 -0.794 0.000 1.130 124 N HN -0.126 nan 8.380 nan 0.000 0.510 125 P HA -0.193 nan 4.420 nan 0.000 0.217 125 P C 0.317 177.625 177.300 0.014 0.000 1.148 125 P CA 1.423 64.501 63.100 -0.037 0.000 0.834 125 P CB 0.474 32.158 31.700 -0.028 0.000 0.783 126 E N -1.384 118.825 120.200 0.014 0.000 2.478 126 E HA -0.019 4.331 4.350 -0.001 0.000 0.198 126 E C 1.487 178.260 176.600 0.289 0.000 1.046 126 E CA 0.330 56.816 56.400 0.144 0.000 0.870 126 E CB -0.449 29.353 29.700 0.170 0.000 0.818 126 E HN 0.444 nan 8.360 nan 0.000 0.527 127 F N 0.249 120.090 119.950 -0.182 0.000 2.765 127 F HA 0.111 4.638 4.527 -0.001 0.000 0.302 127 F C 0.206 175.643 175.800 -0.605 0.000 1.111 127 F CA -0.560 57.206 58.000 -0.389 0.000 1.359 127 F CB 0.627 39.521 39.000 -0.177 0.000 1.097 127 F HN -0.077 nan 8.300 nan 0.000 0.577 128 L N 1.067 122.169 121.223 -0.203 0.000 2.301 128 L HA 0.272 4.612 4.340 -0.001 0.000 0.278 128 L C -0.762 176.139 176.870 0.051 0.000 1.022 128 L CA -0.302 54.520 54.840 -0.030 0.000 0.854 128 L CB 0.006 42.099 42.059 0.056 0.000 1.226 128 L HN -0.144 nan 8.230 nan 0.000 0.429 129 F N 4.356 124.505 119.950 0.331 0.000 2.424 129 F HA 0.539 5.065 4.527 -0.001 0.000 0.356 129 F C 0.143 176.145 175.800 0.337 0.000 1.110 129 F CA -0.902 57.215 58.000 0.194 0.000 1.161 129 F CB 0.022 39.097 39.000 0.124 0.000 1.115 129 F HN 0.394 nan 8.300 nan 0.000 0.507 130 Y N -0.763 119.728 120.300 0.318 0.000 2.592 130 Y HA 0.444 4.994 4.550 -0.001 0.000 0.334 130 Y C -1.351 174.649 175.900 0.167 0.000 1.136 130 Y CA -2.016 56.233 58.100 0.250 0.000 1.042 130 Y CB 0.821 39.418 38.460 0.228 0.000 1.325 130 Y HN 0.392 nan 8.280 nan 0.000 0.457 131 D N 2.055 122.652 120.400 0.330 0.000 2.338 131 D HA 0.126 4.765 4.640 -0.001 0.000 0.255 131 D C 0.388 176.857 176.300 0.281 0.000 1.237 131 D CA 0.193 54.315 54.000 0.203 0.000 0.883 131 D CB 1.193 42.092 40.800 0.165 0.000 1.087 131 D HN 0.703 nan 8.370 nan 0.000 0.485 132 E N 2.377 122.687 120.200 0.184 0.000 2.333 132 E HA -0.197 4.152 4.350 -0.001 0.000 0.200 132 E C 1.233 177.934 176.600 0.168 0.000 1.010 132 E CA 0.892 57.427 56.400 0.225 0.000 0.841 132 E CB 0.133 29.896 29.700 0.104 0.000 0.757 132 E HN 0.496 nan 8.360 nan 0.000 0.508 133 E N -0.517 119.761 120.200 0.129 0.000 2.170 133 E HA 0.099 4.448 4.350 -0.001 0.000 0.191 133 E C 1.655 178.311 176.600 0.095 0.000 0.981 133 E CA 1.031 57.488 56.400 0.094 0.000 0.830 133 E CB -0.009 29.735 29.700 0.073 0.000 0.775 133 E HN 0.229 nan 8.360 nan 0.000 0.470 134 A N -0.530 122.362 122.820 0.120 0.000 2.063 134 A HA 0.244 4.564 4.320 -0.001 0.000 0.211 134 A C 0.310 177.954 177.584 0.099 0.000 1.177 134 A CA 0.132 52.232 52.037 0.105 0.000 0.759 134 A CB 0.726 19.794 19.000 0.114 0.000 0.857 134 A HN 0.036 nan 8.150 nan 0.000 0.468 135 V N 1.970 121.960 119.914 0.128 0.000 2.376 135 V HA 0.377 4.496 4.120 -0.001 0.000 0.287 135 V C 0.123 176.206 176.094 -0.018 0.000 1.015 135 V CA -0.477 61.831 62.300 0.014 0.000 0.834 135 V CB 1.186 32.962 31.823 -0.078 0.000 1.001 135 V HN 0.476 nan 8.190 nan 0.000 0.428 136 S N 4.003 119.671 115.700 -0.054 0.000 2.603 136 S HA 0.345 4.815 4.470 -0.001 0.000 0.268 136 S C 0.992 175.525 174.600 -0.112 0.000 1.317 136 S CA -0.591 57.593 58.200 -0.027 0.000 1.012 136 S CB 1.219 64.407 63.200 -0.019 0.000 0.926 136 S HN 0.659 nan 8.310 nan 0.000 0.539 137 K N 1.711 122.100 120.400 -0.019 0.000 2.059 137 K HA -0.133 4.187 4.320 -0.001 0.000 0.212 137 K C 2.296 178.829 176.600 -0.111 0.000 1.050 137 K CA 1.616 57.883 56.287 -0.033 0.000 0.927 137 K CB -1.078 31.438 32.500 0.027 0.000 0.714 137 K HN 0.851 nan 8.250 nan 0.000 0.447 138 G N 1.158 109.909 108.800 -0.082 0.000 2.450 138 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.220 138 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.220 138 G C 1.317 176.142 174.900 -0.124 0.000 1.130 138 G CA 0.857 45.905 45.100 -0.086 0.000 0.760 138 G HN 0.404 nan 8.290 nan 0.000 0.557 139 E N -0.063 120.038 120.200 -0.164 0.000 2.150 139 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 139 E C 2.178 178.608 176.600 -0.284 0.000 0.985 139 E CA 1.241 57.527 56.400 -0.190 0.000 0.814 139 E CB 0.029 29.613 29.700 -0.192 0.000 0.752 139 E HN 0.428 nan 8.360 nan 0.000 0.466 140 V N -2.082 117.595 119.914 -0.395 0.000 3.271 140 V HA 0.507 4.627 4.120 -0.001 0.000 0.327 140 V C 0.286 176.207 176.094 -0.288 0.000 1.389 140 V CA -0.111 61.902 62.300 -0.479 0.000 1.156 140 V CB 0.209 31.582 31.823 -0.751 0.000 1.103 140 V HN 0.149 nan 8.190 nan 0.000 0.453 141 A N 0.294 122.998 122.820 -0.193 0.000 2.366 141 A HA 0.545 4.864 4.320 -0.001 0.000 0.272 141 A C 0.691 178.215 177.584 -0.101 0.000 1.135 141 A CA 0.022 51.986 52.037 -0.122 0.000 0.804 141 A CB 0.440 19.387 19.000 -0.089 0.000 1.064 141 A HN 0.750 nan 8.150 nan 0.000 0.499 142 Q N 0.148 119.899 119.800 -0.083 0.000 2.460 142 Q HA -0.118 4.221 4.340 -0.001 0.000 0.311 142 Q C -2.150 173.813 176.000 -0.061 0.000 1.396 142 Q CA 0.465 56.230 55.803 -0.064 0.000 0.838 142 Q CB -1.062 27.647 28.738 -0.048 0.000 1.140 142 Q HN 0.703 nan 8.270 nan 0.000 0.415 143 P HA 0.093 nan 4.420 nan 0.000 0.271 143 P C -0.713 176.580 177.300 -0.012 0.000 1.218 143 P CA 0.397 63.458 63.100 -0.064 0.000 0.780 143 P CB 0.806 32.439 31.700 -0.112 0.000 0.901 144 K N 1.027 121.449 120.400 0.036 0.000 2.435 144 K HA 0.746 5.065 4.320 -0.001 0.000 0.251 144 K C -0.731 175.943 176.600 0.122 0.000 0.954 144 K CA -0.931 55.406 56.287 0.082 0.000 0.820 144 K CB 2.691 35.299 32.500 0.180 0.000 1.292 144 K HN 0.482 nan 8.250 nan 0.000 0.436 145 A N 1.393 124.289 122.820 0.126 0.000 2.337 145 A HA 0.727 5.047 4.320 -0.001 0.000 0.331 145 A C -0.965 176.734 177.584 0.192 0.000 1.137 145 A CA -0.679 51.441 52.037 0.139 0.000 0.807 145 A CB 1.287 20.357 19.000 0.116 0.000 1.250 145 A HN 0.359 nan 8.150 nan 0.000 0.468 146 V N 1.188 121.189 119.914 0.144 0.000 2.540 146 V HA 0.353 4.473 4.120 -0.001 0.000 0.302 146 V C -1.377 174.768 176.094 0.084 0.000 1.035 146 V CA -0.288 62.087 62.300 0.124 0.000 0.873 146 V CB 1.431 33.282 31.823 0.048 0.000 0.992 146 V HN 0.805 nan 8.190 nan 0.000 0.428 147 Y N 5.322 125.568 120.300 -0.090 0.000 2.376 147 Y HA 0.580 5.129 4.550 -0.001 0.000 0.326 147 Y C -0.053 175.747 175.900 -0.167 0.000 0.970 147 Y CA -0.698 57.330 58.100 -0.120 0.000 1.248 147 Y CB 1.248 39.592 38.460 -0.193 0.000 1.117 147 Y HN 0.559 nan 8.280 nan 0.000 0.476 148 I N 5.546 126.123 120.570 0.011 0.000 2.269 148 I HA 0.084 4.253 4.170 -0.001 0.000 0.293 148 I C -0.377 175.800 176.117 0.100 0.000 1.106 148 I CA -0.185 61.119 61.300 0.006 0.000 1.248 148 I CB 0.270 38.291 38.000 0.035 0.000 1.444 148 I HN 0.570 nan 8.210 nan 0.000 0.497 149 D N 4.537 125.038 120.400 0.169 0.000 2.352 149 D HA 0.062 4.702 4.640 -0.001 0.000 0.245 149 D C 0.839 177.170 176.300 0.052 0.000 1.224 149 D CA 0.230 54.362 54.000 0.219 0.000 0.879 149 D CB 1.292 42.183 40.800 0.152 0.000 1.057 149 D HN 0.386 nan 8.370 nan 0.000 0.491 150 T N 1.982 116.574 114.554 0.064 0.000 3.040 150 T HA -0.001 4.348 4.350 -0.001 0.000 0.252 150 T C 0.695 175.393 174.700 -0.004 0.000 1.064 150 T CA 0.374 62.480 62.100 0.010 0.000 1.110 150 T CB 0.222 69.112 68.868 0.037 0.000 0.921 150 T HN 0.336 nan 8.240 nan 0.000 0.480 151 D N 0.357 120.778 120.400 0.036 0.000 2.367 151 D HA 0.219 4.859 4.640 -0.001 0.000 0.207 151 D C 1.460 177.786 176.300 0.043 0.000 1.034 151 D CA 0.649 54.670 54.000 0.035 0.000 0.861 151 D CB 0.174 40.991 40.800 0.029 0.000 0.943 151 D HN 0.472 nan 8.370 nan 0.000 0.515 152 G N 1.542 110.364 108.800 0.038 0.000 2.160 152 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 152 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 152 G C 0.836 175.791 174.900 0.091 0.000 1.022 152 G CA 0.852 45.976 45.100 0.040 0.000 0.741 152 G HN 0.374 nan 8.290 nan 0.000 0.508 153 T N -2.395 112.238 114.554 0.130 0.000 3.176 153 T HA 0.499 4.848 4.350 -0.001 0.000 0.263 153 T C 0.615 175.414 174.700 0.165 0.000 1.021 153 T CA -0.221 61.960 62.100 0.134 0.000 0.905 153 T CB 0.197 69.144 68.868 0.132 0.000 1.057 153 T HN 0.746 nan 8.240 nan 0.000 0.558 154 F N 3.390 123.342 119.950 0.003 0.000 2.529 154 F HA 0.474 5.000 4.527 -0.001 0.000 0.365 154 F C 0.225 176.047 175.800 0.036 0.000 1.102 154 F CA -0.742 57.191 58.000 -0.112 0.000 1.271 154 F CB 0.496 39.233 39.000 -0.439 0.000 1.120 154 F HN -0.086 nan 8.300 nan 0.000 0.579 155 R N 7.968 128.114 120.500 -0.589 0.000 2.467 155 R HA 0.199 4.539 4.340 -0.001 0.000 0.299 155 R C -2.045 173.921 176.300 -0.556 0.000 1.120 155 R CA -1.771 54.073 56.100 -0.427 0.000 0.940 155 R CB 1.164 31.288 30.300 -0.293 0.000 1.161 155 R HN 0.414 nan 8.270 nan 0.000 0.506 156 P HA -0.185 nan 4.420 nan 0.000 0.217 156 P C 0.323 177.553 177.300 -0.117 0.000 1.148 156 P CA 1.322 64.332 63.100 -0.150 0.000 0.828 156 P CB 0.639 32.374 31.700 0.058 0.000 0.783 157 E N 0.036 120.166 120.200 -0.115 0.000 2.051 157 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 157 E C 2.305 178.847 176.600 -0.098 0.000 0.991 157 E CA 1.146 57.495 56.400 -0.086 0.000 0.799 157 E CB -0.692 28.962 29.700 -0.077 0.000 0.748 157 E HN 0.044 nan 8.360 nan 0.000 0.449 158 R N 0.687 121.094 120.500 -0.153 0.000 2.120 158 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 158 R C 1.889 178.143 176.300 -0.076 0.000 1.123 158 R CA 1.040 57.048 56.100 -0.153 0.000 0.975 158 R CB -0.436 29.668 30.300 -0.326 0.000 0.866 158 R HN 0.162 nan 8.270 nan 0.000 0.446 159 I N 0.115 120.646 120.570 -0.065 0.000 2.179 159 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 159 I C 1.970 178.080 176.117 -0.011 0.000 1.088 159 I CA 1.321 62.618 61.300 -0.004 0.000 1.357 159 I CB -0.857 37.141 38.000 -0.003 0.000 1.051 159 I HN 0.202 nan 8.210 nan 0.000 0.409 160 M N -0.044 119.537 119.600 -0.032 0.000 2.108 160 M HA -0.243 4.237 4.480 -0.001 0.000 0.261 160 M C 2.241 178.514 176.300 -0.045 0.000 1.066 160 M CA 1.625 56.903 55.300 -0.038 0.000 1.107 160 M CB -1.378 31.197 32.600 -0.042 0.000 1.356 160 M HN 0.375 nan 8.290 nan 0.000 0.406 161 Q N 0.190 119.969 119.800 -0.034 0.000 2.016 161 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 161 Q C 2.098 178.127 176.000 0.048 0.000 0.978 161 Q CA 1.518 57.314 55.803 -0.012 0.000 0.833 161 Q CB -0.022 28.732 28.738 0.026 0.000 0.895 161 Q HN 0.464 nan 8.270 nan 0.000 0.427 162 M N 0.094 119.733 119.600 0.066 0.000 2.149 162 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 162 M C 2.330 178.670 176.300 0.067 0.000 1.064 162 M CA 1.553 56.912 55.300 0.098 0.000 1.102 162 M CB -0.363 32.279 32.600 0.071 0.000 1.369 162 M HN 0.362 nan 8.290 nan 0.000 0.408 163 A N 0.150 122.978 122.820 0.014 0.000 1.877 163 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 163 A C 1.962 179.517 177.584 -0.048 0.000 1.186 163 A CA 2.071 54.097 52.037 -0.018 0.000 0.620 163 A CB -0.689 18.293 19.000 -0.031 0.000 0.822 163 A HN 0.444 nan 8.150 nan 0.000 0.443 164 E N 0.210 120.352 120.200 -0.097 0.000 2.049 164 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 164 E C 1.802 178.293 176.600 -0.181 0.000 1.007 164 E CA 1.978 58.270 56.400 -0.179 0.000 0.809 164 E CB -0.581 28.942 29.700 -0.295 0.000 0.749 164 E HN 0.709 nan 8.360 nan 0.000 0.450 165 H N -0.828 118.237 119.070 -0.008 0.000 2.518 165 H HA 0.074 4.629 4.556 -0.001 0.000 0.289 165 H C 1.462 176.795 175.328 0.008 0.000 1.051 165 H CA 1.141 57.191 56.048 0.003 0.000 1.280 165 H CB -0.078 29.691 29.762 0.011 0.000 1.380 165 H HN 0.320 nan 8.280 nan 0.000 0.566 166 A N -0.174 122.693 122.820 0.078 0.000 2.238 166 A HA 0.315 4.634 4.320 -0.001 0.000 0.210 166 A C 2.009 179.573 177.584 -0.035 0.000 1.179 166 A CA 0.824 52.877 52.037 0.026 0.000 0.827 166 A CB -0.036 18.953 19.000 -0.017 0.000 0.856 166 A HN 0.429 nan 8.150 nan 0.000 0.488 167 G N -0.242 108.538 108.800 -0.033 0.000 2.143 167 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.248 167 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.248 167 G C 0.217 175.074 174.900 -0.071 0.000 0.991 167 G CA 0.500 45.570 45.100 -0.049 0.000 0.689 167 G HN 1.391 nan 8.290 nan 0.000 0.522 168 I N -2.765 117.756 120.570 -0.081 0.000 2.910 168 I HA 0.792 4.961 4.170 -0.001 0.000 0.310 168 I C -0.299 175.775 176.117 -0.070 0.000 1.043 168 I CA -1.372 59.877 61.300 -0.086 0.000 1.053 168 I CB 1.776 39.708 38.000 -0.113 0.000 1.242 168 I HN -0.076 nan 8.210 nan 0.000 0.452 169 D N 3.025 123.386 120.400 -0.065 0.000 2.358 169 D HA 0.263 4.902 4.640 -0.001 0.000 0.258 169 D C 1.286 177.555 176.300 -0.052 0.000 1.223 169 D CA 0.590 54.557 54.000 -0.056 0.000 0.886 169 D CB 1.625 42.393 40.800 -0.052 0.000 1.120 169 D HN 0.756 nan 8.370 nan 0.000 0.482 170 G N 3.136 111.906 108.800 -0.049 0.000 2.440 170 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.218 170 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.218 170 G C 1.324 176.204 174.900 -0.034 0.000 1.154 170 G CA 0.757 45.834 45.100 -0.039 0.000 0.767 170 G HN 0.528 nan 8.290 nan 0.000 0.552 171 Q N 0.381 120.158 119.800 -0.038 0.000 2.170 171 Q HA -0.044 4.295 4.340 -0.001 0.000 0.203 171 Q C 2.523 178.494 176.000 -0.048 0.000 0.976 171 Q CA 1.970 57.749 55.803 -0.039 0.000 0.858 171 Q CB -0.732 27.982 28.738 -0.039 0.000 0.907 171 Q HN 0.390 nan 8.270 nan 0.000 0.433 172 T N -0.506 114.018 114.554 -0.050 0.000 2.833 172 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 172 T C 1.698 176.362 174.700 -0.060 0.000 1.054 172 T CA 1.283 63.348 62.100 -0.058 0.000 1.135 172 T CB -0.201 68.633 68.868 -0.056 0.000 0.869 172 T HN 0.114 nan 8.240 nan 0.000 0.466 173 V N 1.273 121.160 119.914 -0.045 0.000 2.307 173 V HA -0.084 4.036 4.120 -0.001 0.000 0.245 173 V C 2.442 178.513 176.094 -0.038 0.000 1.045 173 V CA 1.097 63.378 62.300 -0.031 0.000 1.024 173 V CB -0.648 31.173 31.823 -0.003 0.000 0.651 173 V HN 0.300 nan 8.190 nan 0.000 0.449 174 L N 0.378 121.583 121.223 -0.030 0.000 2.042 174 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 174 L C 2.139 178.934 176.870 -0.125 0.000 1.076 174 L CA 1.924 56.740 54.840 -0.040 0.000 0.749 174 L CB -1.267 40.782 42.059 -0.018 0.000 0.893 174 L HN 0.348 nan 8.230 nan 0.000 0.432 175 D N -0.769 119.557 120.400 -0.124 0.000 2.218 175 D HA -0.126 4.513 4.640 -0.001 0.000 0.204 175 D C 1.192 177.340 176.300 -0.254 0.000 0.976 175 D CA 0.966 54.864 54.000 -0.170 0.000 0.853 175 D CB -0.213 40.516 40.800 -0.118 0.000 0.939 175 D HN 0.411 nan 8.370 nan 0.000 0.481 176 N N -1.114 117.460 118.700 -0.211 0.000 2.273 176 N HA 0.103 4.842 4.740 -0.001 0.000 0.231 176 N C -0.958 174.406 175.510 -0.244 0.000 1.134 176 N CA 0.058 52.969 53.050 -0.232 0.000 0.856 176 N CB 1.084 39.503 38.487 -0.114 0.000 1.068 176 N HN -0.182 nan 8.380 nan 0.000 0.510 177 T N 0.554 114.922 114.554 -0.308 0.000 2.864 177 T HA 0.339 4.689 4.350 -0.001 0.000 0.299 177 T C -0.718 173.777 174.700 -0.341 0.000 1.011 177 T CA -0.500 61.475 62.100 -0.209 0.000 0.975 177 T CB 0.402 69.227 68.868 -0.071 0.000 0.962 177 T HN -0.035 nan 8.240 nan 0.000 0.448 178 F N 2.407 122.285 119.950 -0.120 0.000 2.420 178 F HA 0.476 5.003 4.527 -0.001 0.000 0.352 178 F C 0.436 176.087 175.800 -0.247 0.000 1.108 178 F CA -0.748 57.151 58.000 -0.168 0.000 1.162 178 F CB 0.804 39.726 39.000 -0.130 0.000 1.118 178 F HN 0.167 nan 8.300 nan 0.000 0.510 179 V N 3.198 122.986 119.914 -0.210 0.000 2.459 179 V HA 0.779 4.899 4.120 -0.001 0.000 0.295 179 V C -0.250 175.641 176.094 -0.340 0.000 1.029 179 V CA -0.876 61.192 62.300 -0.386 0.000 0.874 179 V CB 1.549 32.885 31.823 -0.812 0.000 0.985 179 V HN 0.850 nan 8.190 nan 0.000 0.438 180 A N 4.315 126.895 122.820 -0.400 0.000 2.332 180 A HA 0.781 5.100 4.320 -0.001 0.000 0.300 180 A C -0.451 176.841 177.584 -0.488 0.000 1.153 180 A CA -0.773 50.839 52.037 -0.709 0.000 0.764 180 A CB 0.961 19.112 19.000 -1.415 0.000 1.174 180 A HN 0.713 nan 8.150 nan 0.000 0.467 181 R N 2.308 122.625 120.500 -0.305 0.000 2.210 181 R HA 0.577 4.916 4.340 -0.001 0.000 0.338 181 R C -0.175 176.072 176.300 -0.089 0.000 1.062 181 R CA 0.297 56.270 56.100 -0.211 0.000 0.902 181 R CB 0.274 30.445 30.300 -0.214 0.000 1.050 181 R HN 0.830 nan 8.270 nan 0.000 0.461 182 A N 4.765 127.539 122.820 -0.076 0.000 2.288 182 A HA 0.372 4.691 4.320 -0.001 0.000 0.320 182 A C -0.748 176.738 177.584 -0.163 0.000 1.217 182 A CA -0.580 51.503 52.037 0.076 0.000 0.840 182 A CB 0.401 19.514 19.000 0.187 0.000 1.179 182 A HN 0.891 nan 8.150 nan 0.000 0.504 183 Y N 1.712 122.052 120.300 0.067 0.000 2.462 183 Y HA 0.129 4.679 4.550 -0.001 0.000 0.261 183 Y C 1.108 176.990 175.900 -0.030 0.000 1.146 183 Y CA 0.467 58.580 58.100 0.020 0.000 1.283 183 Y CB 0.293 38.763 38.460 0.017 0.000 1.090 183 Y HN 0.852 nan 8.280 nan 0.000 0.526 184 N N -2.259 116.473 118.700 0.053 0.000 3.020 184 N HA 0.082 4.821 4.740 -0.001 0.000 0.248 184 N C 0.337 175.741 175.510 -0.177 0.000 1.480 184 N CA 0.152 53.161 53.050 -0.068 0.000 0.874 184 N CB 1.127 39.577 38.487 -0.062 0.000 1.433 184 N HN -0.077 nan 8.380 nan 0.000 0.530 185 S N -0.527 114.971 115.700 -0.337 0.000 2.402 185 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 185 S C 0.821 175.233 174.600 -0.312 0.000 1.021 185 S CA 1.241 59.102 58.200 -0.566 0.000 0.974 185 S CB -0.406 62.137 63.200 -1.095 0.000 0.800 185 S HN 0.525 nan 8.310 nan 0.000 0.484 186 D N 1.942 122.228 120.400 -0.190 0.000 2.084 186 D HA -0.050 4.589 4.640 -0.001 0.000 0.194 186 D C 2.063 178.270 176.300 -0.154 0.000 0.990 186 D CA 1.448 55.373 54.000 -0.126 0.000 0.826 186 D CB -0.366 40.380 40.800 -0.091 0.000 0.971 186 D HN 0.442 nan 8.370 nan 0.000 0.453 187 M N 0.493 119.994 119.600 -0.164 0.000 2.117 187 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 187 M C 2.415 178.619 176.300 -0.160 0.000 1.065 187 M CA 1.236 56.374 55.300 -0.270 0.000 1.114 187 M CB -0.340 32.171 32.600 -0.147 0.000 1.361 187 M HN -0.004 nan 8.290 nan 0.000 0.408 188 Q N 0.803 120.581 119.800 -0.038 0.000 2.061 188 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 188 Q C 1.974 177.979 176.000 0.007 0.000 0.984 188 Q CA 1.875 57.702 55.803 0.041 0.000 0.846 188 Q CB -0.076 28.606 28.738 -0.093 0.000 0.902 188 Q HN 0.524 nan 8.270 nan 0.000 0.421 189 M N -0.177 119.339 119.600 -0.139 0.000 2.099 189 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 189 M C 2.223 178.557 176.300 0.056 0.000 1.067 189 M CA 0.844 56.114 55.300 -0.051 0.000 1.124 189 M CB -0.266 32.302 32.600 -0.053 0.000 1.353 189 M HN 0.312 nan 8.290 nan 0.000 0.410 190 L N 0.320 121.517 121.223 -0.043 0.000 1.989 190 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 190 L C 2.068 178.938 176.870 -0.001 0.000 1.071 190 L CA 2.000 56.796 54.840 -0.074 0.000 0.749 190 L CB -0.940 40.993 42.059 -0.210 0.000 0.890 190 L HN 0.174 nan 8.230 nan 0.000 0.431 191 F N -0.307 119.653 119.950 0.016 0.000 2.120 191 F HA -0.335 4.191 4.527 -0.001 0.000 0.300 191 F C 2.493 178.309 175.800 0.027 0.000 1.095 191 F CA 1.059 59.066 58.000 0.011 0.000 1.249 191 F CB -0.607 38.400 39.000 0.011 0.000 0.995 191 F HN 0.285 nan 8.300 nan 0.000 0.480 192 A N 0.163 123.150 122.820 0.278 0.000 1.908 192 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 192 A C 1.971 179.642 177.584 0.146 0.000 1.181 192 A CA 2.039 54.204 52.037 0.214 0.000 0.627 192 A CB -0.765 18.421 19.000 0.310 0.000 0.818 192 A HN 0.484 nan 8.150 nan 0.000 0.445 193 E N -0.263 120.014 120.200 0.129 0.000 2.152 193 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 193 E C 1.760 178.391 176.600 0.052 0.000 0.983 193 E CA 1.033 57.483 56.400 0.083 0.000 0.818 193 E CB -0.145 29.592 29.700 0.062 0.000 0.758 193 E HN 0.560 nan 8.360 nan 0.000 0.467 194 K N 0.641 121.077 120.400 0.059 0.000 2.515 194 K HA -0.027 4.292 4.320 -0.001 0.000 0.196 194 K C 1.862 178.447 176.600 -0.026 0.000 1.038 194 K CA 0.390 56.692 56.287 0.026 0.000 0.967 194 K CB 0.006 32.552 32.500 0.076 0.000 0.780 194 K HN 0.173 nan 8.250 nan 0.000 0.483 195 I N 1.224 121.784 120.570 -0.016 0.000 2.264 195 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 195 I C 2.012 178.022 176.117 -0.177 0.000 1.111 195 I CA 1.326 62.570 61.300 -0.093 0.000 1.382 195 I CB -0.223 37.754 38.000 -0.037 0.000 1.060 195 I HN 0.235 nan 8.210 nan 0.000 0.418 196 E N 0.774 120.902 120.200 -0.120 0.000 2.160 196 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 196 E C 1.591 178.069 176.600 -0.203 0.000 0.991 196 E CA 1.287 57.570 56.400 -0.195 0.000 0.810 196 E CB -0.068 29.626 29.700 -0.009 0.000 0.742 196 E HN 0.500 nan 8.360 nan 0.000 0.466 197 D N 0.564 120.877 120.400 -0.145 0.000 2.144 197 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 197 D C 2.051 178.241 176.300 -0.183 0.000 0.984 197 D CA 0.748 54.666 54.000 -0.135 0.000 0.834 197 D CB -0.187 40.556 40.800 -0.096 0.000 0.955 197 D HN 0.194 nan 8.370 nan 0.000 0.465 198 L N 0.359 121.432 121.223 -0.250 0.000 2.093 198 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 198 L C 2.505 179.210 176.870 -0.274 0.000 1.085 198 L CA 0.659 55.299 54.840 -0.333 0.000 0.755 198 L CB -0.283 41.455 42.059 -0.534 0.000 0.904 198 L HN 0.017 nan 8.230 nan 0.000 0.435 199 I N -0.345 120.041 120.570 -0.308 0.000 2.202 199 I HA -0.314 3.856 4.170 -0.001 0.000 0.242 199 I C 2.733 178.719 176.117 -0.218 0.000 1.091 199 I CA 1.327 62.438 61.300 -0.315 0.000 1.368 199 I CB -0.318 37.334 38.000 -0.580 0.000 1.058 199 I HN 0.398 nan 8.210 nan 0.000 0.410 200 Q N 1.353 121.035 119.800 -0.197 0.000 2.181 200 Q HA -0.236 4.103 4.340 -0.001 0.000 0.205 200 Q C 1.520 177.463 176.000 -0.095 0.000 0.980 200 Q CA 1.534 57.264 55.803 -0.121 0.000 0.862 200 Q CB 0.023 28.702 28.738 -0.099 0.000 0.905 200 Q HN 0.541 nan 8.270 nan 0.000 0.429 201 E N -1.272 118.863 120.200 -0.108 0.000 2.512 201 E HA 0.030 4.380 4.350 -0.001 0.000 0.195 201 E C 0.697 177.261 176.600 -0.060 0.000 1.083 201 E CA 0.312 56.665 56.400 -0.077 0.000 0.873 201 E CB 0.235 29.884 29.700 -0.085 0.000 0.897 201 E HN 0.637 nan 8.360 nan 0.000 0.514 202 G N 1.560 110.316 108.800 -0.072 0.000 2.176 202 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.232 202 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.232 202 G C -0.046 174.829 174.900 -0.042 0.000 0.986 202 G CA -0.483 44.586 45.100 -0.052 0.000 0.643 202 G HN 0.180 nan 8.290 nan 0.000 0.522 203 N N 1.133 119.799 118.700 -0.056 0.000 2.411 203 N HA 0.194 4.933 4.740 -0.001 0.000 0.259 203 N C -0.148 175.334 175.510 -0.047 0.000 1.103 203 N CA -0.253 52.790 53.050 -0.012 0.000 0.954 203 N CB 0.926 39.400 38.487 -0.020 0.000 1.085 203 N HN 0.249 nan 8.380 nan 0.000 0.485 204 N N 3.677 122.367 118.700 -0.016 0.000 2.971 204 N HA 0.032 4.771 4.740 -0.001 0.000 0.294 204 N C -0.440 175.066 175.510 -0.006 0.000 1.210 204 N CA -0.280 52.750 53.050 -0.034 0.000 1.157 204 N CB -0.244 38.217 38.487 -0.045 0.000 1.450 204 N HN 0.385 nan 8.380 nan 0.000 0.527 205 I N 2.125 122.680 120.570 -0.025 0.000 2.581 205 I HA -0.012 4.157 4.170 -0.001 0.000 0.285 205 I C 1.260 177.427 176.117 0.083 0.000 1.129 205 I CA 0.436 61.748 61.300 0.021 0.000 1.397 205 I CB 0.617 38.588 38.000 -0.049 0.000 1.399 205 I HN 0.323 nan 8.210 nan 0.000 0.537 206 K N 4.838 125.322 120.400 0.140 0.000 2.440 206 K HA 0.289 4.609 4.320 -0.001 0.000 0.207 206 K C -0.498 176.314 176.600 0.353 0.000 1.112 206 K CA -0.150 56.307 56.287 0.284 0.000 1.036 206 K CB 0.998 33.603 32.500 0.174 0.000 0.935 206 K HN 0.434 nan 8.250 nan 0.000 0.564 207 L N 0.631 121.980 121.223 0.210 0.000 2.470 207 L HA 0.430 4.769 4.340 -0.001 0.000 0.268 207 L C -1.641 175.285 176.870 0.094 0.000 0.964 207 L CA -0.733 54.201 54.840 0.157 0.000 0.839 207 L CB 2.110 44.264 42.059 0.159 0.000 1.276 207 L HN -0.265 nan 8.230 nan 0.000 0.403 208 V N 5.455 125.402 119.914 0.054 0.000 2.540 208 V HA 0.692 4.811 4.120 -0.001 0.000 0.302 208 V C -0.634 175.439 176.094 -0.035 0.000 1.035 208 V CA -0.653 61.658 62.300 0.019 0.000 0.873 208 V CB 2.034 33.874 31.823 0.029 0.000 0.992 208 V HN 0.541 nan 8.190 nan 0.000 0.428 209 V N 5.713 125.562 119.914 -0.109 0.000 2.604 209 V HA 0.550 4.669 4.120 -0.001 0.000 0.305 209 V C -0.614 175.335 176.094 -0.242 0.000 1.043 209 V CA -0.496 61.659 62.300 -0.241 0.000 0.888 209 V CB 2.116 33.619 31.823 -0.534 0.000 0.995 209 V HN 0.631 nan 8.190 nan 0.000 0.429 210 I N 3.751 124.229 120.570 -0.152 0.000 2.437 210 I HA 0.410 4.580 4.170 -0.001 0.000 0.279 210 I C -0.849 175.235 176.117 -0.054 0.000 1.028 210 I CA -0.227 61.043 61.300 -0.050 0.000 1.142 210 I CB 1.314 39.353 38.000 0.066 0.000 1.266 210 I HN 0.627 nan 8.210 nan 0.000 0.461 211 D N 4.735 125.087 120.400 -0.081 0.000 2.440 211 D HA 0.399 5.038 4.640 -0.001 0.000 0.252 211 D C -0.046 176.295 176.300 0.069 0.000 1.180 211 D CA -0.069 53.928 54.000 -0.005 0.000 0.894 211 D CB 1.295 42.076 40.800 -0.033 0.000 1.111 211 D HN 0.508 nan 8.370 nan 0.000 0.544 212 S N 2.358 118.095 115.700 0.062 0.000 2.758 212 S HA 0.372 4.841 4.470 -0.001 0.000 0.292 212 S C 0.831 175.496 174.600 0.108 0.000 1.131 212 S CA -0.801 57.440 58.200 0.068 0.000 0.997 212 S CB 1.380 64.614 63.200 0.057 0.000 1.111 212 S HN 0.341 nan 8.310 nan 0.000 0.552 213 L N 0.495 121.790 121.223 0.121 0.000 2.202 213 L HA 0.158 4.497 4.340 -0.001 0.000 0.205 213 L C 2.212 179.231 176.870 0.248 0.000 1.083 213 L CA 2.200 57.140 54.840 0.167 0.000 0.790 213 L CB -0.716 41.376 42.059 0.055 0.000 0.942 213 L HN 1.039 nan 8.230 nan 0.000 0.452 214 T N -5.369 109.301 114.554 0.194 0.000 3.001 214 T HA 0.147 4.497 4.350 -0.001 0.000 0.251 214 T C 1.807 176.675 174.700 0.279 0.000 1.040 214 T CA 0.540 62.805 62.100 0.274 0.000 0.985 214 T CB -0.061 68.912 68.868 0.175 0.000 1.011 214 T HN 0.142 nan 8.240 nan 0.000 0.509 215 S N 2.737 118.544 115.700 0.177 0.000 2.359 215 S HA -0.197 4.272 4.470 -0.001 0.000 0.222 215 S C 2.533 177.193 174.600 0.101 0.000 1.038 215 S CA 2.372 60.644 58.200 0.120 0.000 1.051 215 S CB -1.014 62.227 63.200 0.069 0.000 0.944 215 S HN 0.910 nan 8.310 nan 0.000 0.433 216 T N 0.588 115.162 114.554 0.033 0.000 2.665 216 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 216 T C 1.544 176.193 174.700 -0.085 0.000 1.035 216 T CA 1.641 63.683 62.100 -0.097 0.000 1.151 216 T CB -1.063 67.642 68.868 -0.271 0.000 0.862 216 T HN 0.329 nan 8.240 nan 0.000 0.438 217 F N 1.947 121.970 119.950 0.122 0.000 2.126 217 F HA 0.063 4.590 4.527 -0.001 0.000 0.299 217 F C 3.003 178.946 175.800 0.238 0.000 1.096 217 F CA 1.275 59.422 58.000 0.245 0.000 1.255 217 F CB -0.388 38.727 39.000 0.192 0.000 0.997 217 F HN 0.041 nan 8.300 nan 0.000 0.479 218 R N -0.064 120.632 120.500 0.326 0.000 2.092 218 R HA -0.151 4.188 4.340 -0.001 0.000 0.231 218 R C 2.098 178.483 176.300 0.141 0.000 1.119 218 R CA 1.332 57.568 56.100 0.225 0.000 0.970 218 R CB -0.612 29.796 30.300 0.180 0.000 0.864 218 R HN 0.397 nan 8.270 nan 0.000 0.440 219 N N 0.990 119.742 118.700 0.087 0.000 2.216 219 N HA -0.152 4.588 4.740 -0.001 0.000 0.183 219 N C 1.158 176.642 175.510 -0.044 0.000 1.017 219 N CA 0.988 54.053 53.050 0.025 0.000 0.861 219 N CB 0.262 38.755 38.487 0.011 0.000 0.986 219 N HN 0.307 nan 8.380 nan 0.000 0.428 220 E N -0.889 119.239 120.200 -0.119 0.000 2.170 220 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 220 E C 0.056 176.328 176.600 -0.547 0.000 0.981 220 E CA 0.758 56.931 56.400 -0.379 0.000 0.830 220 E CB 0.162 29.513 29.700 -0.581 0.000 0.775 220 E HN 0.445 nan 8.360 nan 0.000 0.470 221 Y N 0.566 120.913 120.300 0.077 0.000 2.722 221 Y HA 0.097 4.647 4.550 -0.001 0.000 0.314 221 Y C 1.627 177.573 175.900 0.078 0.000 1.008 221 Y CA -0.208 57.943 58.100 0.085 0.000 1.294 221 Y CB -0.192 38.342 38.460 0.123 0.000 1.231 221 Y HN 0.050 nan 8.280 nan 0.000 0.558 222 T N -2.754 111.869 114.554 0.114 0.000 2.665 222 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 222 T C 1.570 176.330 174.700 0.101 0.000 1.035 222 T CA 0.991 63.150 62.100 0.098 0.000 1.151 222 T CB -0.747 68.154 68.868 0.054 0.000 0.862 222 T HN 0.503 nan 8.240 nan 0.000 0.438 223 G N 1.494 110.349 108.800 0.093 0.000 2.195 223 G HA2 0.172 4.132 3.960 -0.001 0.000 0.264 223 G HA3 0.172 4.132 3.960 -0.001 0.000 0.264 223 G C 0.533 175.493 174.900 0.101 0.000 1.148 223 G CA -0.616 44.535 45.100 0.085 0.000 1.023 223 G HN 0.545 nan 8.290 nan 0.000 0.429 224 R N 2.322 122.869 120.500 0.079 0.000 2.340 224 R HA 0.036 4.375 4.340 -0.001 0.000 0.215 224 R C 2.017 178.352 176.300 0.059 0.000 1.017 224 R CA 0.457 56.600 56.100 0.072 0.000 1.111 224 R CB 0.407 30.742 30.300 0.058 0.000 1.049 224 R HN 0.560 nan 8.270 nan 0.000 0.490 225 G N 1.252 110.089 108.800 0.062 0.000 2.833 225 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.210 225 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.210 225 G C 0.991 175.925 174.900 0.058 0.000 1.139 225 G CA -0.204 44.927 45.100 0.051 0.000 0.771 225 G HN 0.267 nan 8.290 nan 0.000 0.535 226 K N 0.772 121.222 120.400 0.083 0.000 2.537 226 K HA 0.347 4.666 4.320 -0.001 0.000 0.206 226 K C 1.361 178.015 176.600 0.090 0.000 1.041 226 K CA -0.480 55.865 56.287 0.098 0.000 1.090 226 K CB 0.204 32.794 32.500 0.150 0.000 0.833 226 K HN 0.076 nan 8.250 nan 0.000 0.493 227 L N 0.797 122.061 121.223 0.068 0.000 2.447 227 L HA -0.078 4.262 4.340 -0.001 0.000 0.225 227 L C 1.722 178.582 176.870 -0.017 0.000 1.148 227 L CA 1.744 56.609 54.840 0.041 0.000 0.808 227 L CB -0.922 41.163 42.059 0.043 0.000 0.928 227 L HN 0.437 nan 8.230 nan 0.000 0.448 228 A N 0.285 123.097 122.820 -0.015 0.000 1.825 228 A HA -0.257 4.063 4.320 -0.001 0.000 0.214 228 A C 2.169 179.700 177.584 -0.089 0.000 1.206 228 A CA 1.487 53.502 52.037 -0.036 0.000 0.609 228 A CB -0.817 18.175 19.000 -0.012 0.000 0.851 228 A HN 0.527 nan 8.150 nan 0.000 0.445 229 E N -0.548 119.593 120.200 -0.098 0.000 2.108 229 E HA -0.308 4.041 4.350 -0.001 0.000 0.203 229 E C 2.312 178.671 176.600 -0.401 0.000 1.022 229 E CA 1.785 58.077 56.400 -0.179 0.000 0.823 229 E CB -0.167 29.472 29.700 -0.102 0.000 0.744 229 E HN 0.538 nan 8.360 nan 0.000 0.456 230 R N 0.337 120.488 120.500 -0.581 0.000 2.082 230 R HA -0.240 4.099 4.340 -0.001 0.000 0.234 230 R C 2.444 178.565 176.300 -0.298 0.000 1.136 230 R CA 2.130 57.856 56.100 -0.624 0.000 0.935 230 R CB -0.334 29.788 30.300 -0.297 0.000 0.842 230 R HN 0.086 nan 8.270 nan 0.000 0.430 231 Q N 0.412 120.104 119.800 -0.179 0.000 2.234 231 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 231 Q C 1.911 177.834 176.000 -0.128 0.000 0.980 231 Q CA 1.827 57.554 55.803 -0.127 0.000 0.869 231 Q CB 0.092 28.790 28.738 -0.067 0.000 0.912 231 Q HN 0.518 nan 8.270 nan 0.000 0.436 232 Q N -0.461 119.262 119.800 -0.129 0.000 1.946 232 Q HA -0.125 4.214 4.340 -0.001 0.000 0.199 232 Q C 2.028 177.981 176.000 -0.078 0.000 0.979 232 Q CA 1.228 56.980 55.803 -0.086 0.000 0.834 232 Q CB -0.245 28.452 28.738 -0.068 0.000 0.899 232 Q HN 0.223 nan 8.270 nan 0.000 0.431 233 K N 0.617 120.970 120.400 -0.079 0.000 2.034 233 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 233 K C 2.108 178.696 176.600 -0.020 0.000 1.051 233 K CA 1.386 57.691 56.287 0.029 0.000 0.931 233 K CB -0.262 32.328 32.500 0.150 0.000 0.715 233 K HN 0.051 nan 8.250 nan 0.000 0.446 234 L N 0.571 121.598 121.223 -0.326 0.000 2.079 234 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 234 L C 2.091 178.842 176.870 -0.197 0.000 1.081 234 L CA 2.290 56.776 54.840 -0.590 0.000 0.752 234 L CB -1.018 40.551 42.059 -0.818 0.000 0.896 234 L HN 0.317 nan 8.230 nan 0.000 0.433 235 G N -0.932 107.794 108.800 -0.123 0.000 2.418 235 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.217 235 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.217 235 G C 1.786 176.677 174.900 -0.015 0.000 1.158 235 G CA 0.745 45.811 45.100 -0.057 0.000 0.771 235 G HN 0.453 nan 8.290 nan 0.000 0.545 236 R N -0.394 120.115 120.500 0.014 0.000 2.081 236 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 236 R C 2.199 178.557 176.300 0.097 0.000 1.131 236 R CA 1.677 57.806 56.100 0.049 0.000 0.960 236 R CB -0.752 29.586 30.300 0.064 0.000 0.856 236 R HN 0.606 nan 8.270 nan 0.000 0.436 237 H N -0.290 118.788 119.070 0.013 0.000 2.290 237 H HA -0.143 4.412 4.556 -0.001 0.000 0.298 237 H C 1.874 177.209 175.328 0.012 0.000 1.087 237 H CA 1.882 57.957 56.048 0.046 0.000 1.291 237 H CB 0.141 29.962 29.762 0.098 0.000 1.369 237 H HN 0.203 nan 8.280 nan 0.000 0.492 238 M N 0.573 120.114 119.600 -0.098 0.000 2.108 238 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 238 M C 2.763 179.005 176.300 -0.096 0.000 1.066 238 M CA 1.265 56.470 55.300 -0.158 0.000 1.107 238 M CB -1.255 31.288 32.600 -0.095 0.000 1.356 238 M HN 0.409 nan 8.290 nan 0.000 0.406 239 A N -0.346 122.447 122.820 -0.046 0.000 1.908 239 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 239 A C 2.323 179.891 177.584 -0.027 0.000 1.181 239 A CA 2.342 54.361 52.037 -0.029 0.000 0.627 239 A CB -1.158 17.836 19.000 -0.010 0.000 0.818 239 A HN 0.478 nan 8.150 nan 0.000 0.445 240 T N 0.475 115.022 114.554 -0.012 0.000 2.746 240 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 240 T C 1.782 176.470 174.700 -0.019 0.000 1.039 240 T CA 1.460 63.564 62.100 0.007 0.000 1.142 240 T CB -0.374 68.532 68.868 0.064 0.000 0.866 240 T HN 0.382 nan 8.240 nan 0.000 0.444 241 L N 0.653 121.823 121.223 -0.087 0.000 2.056 241 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 241 L C 2.386 179.228 176.870 -0.047 0.000 1.078 241 L CA 1.343 56.129 54.840 -0.089 0.000 0.749 241 L CB -0.633 41.316 42.059 -0.184 0.000 0.901 241 L HN 0.286 nan 8.230 nan 0.000 0.433 242 N N -0.051 118.617 118.700 -0.054 0.000 2.120 242 N HA -0.212 4.528 4.740 -0.001 0.000 0.188 242 N C 1.824 177.307 175.510 -0.044 0.000 1.024 242 N CA 1.075 54.100 53.050 -0.042 0.000 0.852 242 N CB -0.011 38.451 38.487 -0.043 0.000 1.003 242 N HN 0.199 nan 8.380 nan 0.000 0.424 243 K N 0.457 120.829 120.400 -0.047 0.000 2.057 243 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 243 K C 1.746 178.279 176.600 -0.111 0.000 1.049 243 K CA 0.810 57.052 56.287 -0.075 0.000 0.931 243 K CB -0.103 32.361 32.500 -0.060 0.000 0.714 243 K HN 0.015 nan 8.250 nan 0.000 0.440 244 L N 1.008 122.213 121.223 -0.030 0.000 2.012 244 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 244 L C 2.357 179.265 176.870 0.064 0.000 1.073 244 L CA 2.135 57.022 54.840 0.078 0.000 0.748 244 L CB -0.830 41.326 42.059 0.162 0.000 0.891 244 L HN 0.287 nan 8.230 nan 0.000 0.431 245 A N -0.844 121.992 122.820 0.027 0.000 1.883 245 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 245 A C 1.975 179.553 177.584 -0.011 0.000 1.186 245 A CA 2.140 54.189 52.037 0.019 0.000 0.624 245 A CB -0.759 18.234 19.000 -0.012 0.000 0.822 245 A HN 0.492 nan 8.150 nan 0.000 0.444 246 D N -0.218 120.146 120.400 -0.060 0.000 2.075 246 D HA -0.078 4.561 4.640 -0.001 0.000 0.196 246 D C 1.858 178.081 176.300 -0.128 0.000 0.985 246 D CA 1.041 54.994 54.000 -0.077 0.000 0.834 246 D CB -0.688 40.061 40.800 -0.085 0.000 0.987 246 D HN 0.229 nan 8.370 nan 0.000 0.452 247 L N -0.207 120.845 121.223 -0.285 0.000 2.043 247 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 247 L C 1.686 178.291 176.870 -0.443 0.000 1.075 247 L CA 1.497 56.044 54.840 -0.487 0.000 0.752 247 L CB -0.646 40.886 42.059 -0.878 0.000 0.891 247 L HN 0.056 nan 8.230 nan 0.000 0.432 248 F N -1.511 118.460 119.950 0.035 0.000 2.750 248 F HA 0.250 4.777 4.527 -0.001 0.000 0.297 248 F C 0.953 176.811 175.800 0.095 0.000 1.138 248 F CA -0.695 57.334 58.000 0.049 0.000 1.346 248 F CB -0.440 38.582 39.000 0.036 0.000 0.965 248 F HN 0.005 nan 8.300 nan 0.000 0.514 249 N N 2.079 120.897 118.700 0.197 0.000 2.700 249 N HA -0.242 4.498 4.740 -0.001 0.000 0.265 249 N C -0.676 175.055 175.510 0.367 0.000 0.975 249 N CA 0.794 53.981 53.050 0.229 0.000 0.800 249 N CB -0.955 37.696 38.487 0.273 0.000 0.908 249 N HN 0.512 nan 8.380 nan 0.000 0.551 250 C N -2.166 117.267 119.300 0.222 0.000 2.971 250 C HA 0.794 5.253 4.460 -0.001 0.000 0.310 250 C C 0.581 175.553 174.990 -0.031 0.000 1.285 250 C CA -1.183 57.975 59.018 0.233 0.000 1.593 250 C CB 1.320 29.226 27.740 0.277 0.000 2.076 250 C HN 0.122 nan 8.230 nan 0.000 0.472 251 V N 2.419 122.263 119.914 -0.117 0.000 2.488 251 V HA 0.447 4.566 4.120 -0.001 0.000 0.277 251 V C 0.115 176.182 176.094 -0.046 0.000 1.046 251 V CA 0.127 62.312 62.300 -0.192 0.000 0.986 251 V CB 1.194 32.860 31.823 -0.261 0.000 0.989 251 V HN 0.782 nan 8.190 nan 0.000 0.475 252 V N 7.124 127.011 119.914 -0.045 0.000 2.448 252 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 252 V C -0.255 175.836 176.094 -0.004 0.000 1.025 252 V CA -0.494 61.798 62.300 -0.014 0.000 0.859 252 V CB 1.633 33.449 31.823 -0.012 0.000 0.988 252 V HN 0.620 nan 8.190 nan 0.000 0.431 253 L N 5.840 127.067 121.223 0.006 0.000 2.365 253 L HA 0.890 5.229 4.340 -0.001 0.000 0.273 253 L C -0.651 176.241 176.870 0.036 0.000 1.000 253 L CA -0.974 53.899 54.840 0.054 0.000 0.819 253 L CB 2.168 44.278 42.059 0.084 0.000 1.284 253 L HN 0.576 nan 8.230 nan 0.000 0.418 254 V N -1.030 118.936 119.914 0.086 0.000 2.925 254 V HA 0.848 4.968 4.120 -0.001 0.000 0.311 254 V C -0.277 175.902 176.094 0.142 0.000 1.104 254 V CA -0.462 61.881 62.300 0.071 0.000 0.954 254 V CB 1.868 33.714 31.823 0.039 0.000 1.022 254 V HN 0.836 nan 8.190 nan 0.000 0.427 255 T N 0.359 114.984 114.554 0.119 0.000 2.918 255 T HA 0.723 5.073 4.350 -0.001 0.000 0.286 255 T C -0.676 174.108 174.700 0.140 0.000 1.026 255 T CA -0.498 61.696 62.100 0.155 0.000 1.031 255 T CB 1.709 70.642 68.868 0.107 0.000 1.046 255 T HN 1.097 nan 8.240 nan 0.000 0.479 256 N N 1.223 120.028 118.700 0.173 0.000 2.430 256 N HA 0.281 5.020 4.740 -0.001 0.000 0.290 256 N C -1.330 174.279 175.510 0.166 0.000 1.063 256 N CA -0.455 52.705 53.050 0.184 0.000 0.883 256 N CB 2.220 40.868 38.487 0.268 0.000 1.465 256 N HN 0.746 nan 8.380 nan 0.000 0.493 257 Q N 2.161 122.035 119.800 0.123 0.000 2.304 257 Q HA 0.496 4.836 4.340 -0.001 0.000 0.260 257 Q C -1.021 175.070 176.000 0.152 0.000 0.965 257 Q CA -0.359 55.503 55.803 0.099 0.000 0.898 257 Q CB 0.678 29.440 28.738 0.041 0.000 1.196 257 Q HN 0.395 nan 8.270 nan 0.000 0.402 258 V N 0.933 120.953 119.914 0.177 0.000 2.733 258 V HA 0.758 4.878 4.120 -0.001 0.000 0.306 258 V C -0.408 175.810 176.094 0.208 0.000 1.084 258 V CA -0.773 61.651 62.300 0.206 0.000 0.905 258 V CB 1.729 33.719 31.823 0.279 0.000 1.010 258 V HN 0.691 nan 8.190 nan 0.000 0.424 280 H N 1.332 120.403 119.070 0.001 0.000 2.864 280 H HA 0.678 5.234 4.556 -0.001 0.000 0.354 280 H C 0.817 176.120 175.328 -0.042 0.000 1.208 280 H CA -0.291 55.742 56.048 -0.025 0.000 1.191 280 H CB 2.098 31.850 29.762 -0.016 0.000 1.889 280 H HN 0.640 nan 8.280 nan 0.000 0.574 281 A N 0.484 123.358 122.820 0.089 0.000 2.250 281 A HA 0.294 4.613 4.320 -0.001 0.000 0.208 281 A C 0.982 178.565 177.584 -0.002 0.000 1.254 281 A CA 0.397 52.441 52.037 0.011 0.000 0.858 281 A CB -1.086 17.907 19.000 -0.011 0.000 0.820 281 A HN 0.623 nan 8.150 nan 0.000 0.484 282 A N -0.273 122.562 122.820 0.025 0.000 2.492 282 A HA 0.381 4.701 4.320 -0.001 0.000 0.254 282 A C 1.513 179.071 177.584 -0.042 0.000 1.091 282 A CA 0.564 52.607 52.037 0.010 0.000 0.768 282 A CB -0.054 18.971 19.000 0.041 0.000 1.028 282 A HN 0.639 nan 8.150 nan 0.000 0.498 283 T N 1.908 116.446 114.554 -0.027 0.000 2.951 283 T HA 0.070 4.419 4.350 -0.001 0.000 0.268 283 T C 0.016 174.535 174.700 -0.302 0.000 1.073 283 T CA 1.039 63.057 62.100 -0.137 0.000 1.134 283 T CB -0.493 68.319 68.868 -0.094 0.000 0.884 283 T HN 0.372 nan 8.240 nan 0.000 0.479 284 F N 1.045 120.900 119.950 -0.159 0.000 2.507 284 F HA 0.665 5.192 4.527 -0.001 0.000 0.325 284 F C 0.170 175.775 175.800 -0.326 0.000 1.116 284 F CA -1.160 56.690 58.000 -0.250 0.000 0.930 284 F CB 1.946 40.840 39.000 -0.177 0.000 1.146 284 F HN -0.216 nan 8.300 nan 0.000 0.447 285 R N 2.983 123.254 120.500 -0.382 0.000 2.532 285 R HA 0.593 4.932 4.340 -0.001 0.000 0.297 285 R C -1.743 174.226 176.300 -0.552 0.000 0.984 285 R CA -0.668 55.157 56.100 -0.458 0.000 0.884 285 R CB 1.915 31.794 30.300 -0.702 0.000 1.182 285 R HN 0.466 nan 8.270 nan 0.000 0.442 286 F N 1.944 121.856 119.950 -0.063 0.000 2.522 286 F HA 0.490 5.017 4.527 -0.001 0.000 0.324 286 F C -0.513 175.581 175.800 0.490 0.000 1.077 286 F CA -0.846 57.264 58.000 0.184 0.000 0.944 286 F CB 1.622 40.598 39.000 -0.040 0.000 1.175 286 F HN 0.342 nan 8.300 nan 0.000 0.468 287 F N 3.492 123.782 119.950 0.568 0.000 2.445 287 F HA 0.686 5.213 4.527 -0.001 0.000 0.348 287 F C -1.372 174.628 175.800 0.333 0.000 1.125 287 F CA -1.022 57.179 58.000 0.335 0.000 0.983 287 F CB 0.785 39.835 39.000 0.082 0.000 1.198 287 F HN 0.108 nan 8.300 nan 0.000 0.436 288 V N 6.782 126.522 119.914 -0.290 0.000 2.483 288 V HA 0.655 4.775 4.120 -0.001 0.000 0.295 288 V C -0.473 175.358 176.094 -0.439 0.000 1.035 288 V CA -0.785 61.421 62.300 -0.157 0.000 0.896 288 V CB 1.625 33.498 31.823 0.085 0.000 0.986 288 V HN 0.801 nan 8.190 nan 0.000 0.447 289 R N 2.571 122.936 120.500 -0.225 0.000 2.837 289 R HA 0.686 5.025 4.340 -0.001 0.000 0.271 289 R C -1.099 175.141 176.300 -0.099 0.000 0.993 289 R CA -1.112 54.888 56.100 -0.166 0.000 0.931 289 R CB 1.996 32.270 30.300 -0.044 0.000 1.206 289 R HN 0.516 nan 8.270 nan 0.000 0.474 290 K N 0.816 121.175 120.400 -0.068 0.000 2.270 290 K HA 0.285 4.605 4.320 -0.001 0.000 0.276 290 K C 0.208 176.767 176.600 -0.069 0.000 1.023 290 K CA -0.121 56.121 56.287 -0.075 0.000 0.955 290 K CB 1.437 33.912 32.500 -0.042 0.000 0.975 290 K HN 0.769 nan 8.250 nan 0.000 0.471 291 G N 1.584 110.324 108.800 -0.100 0.000 2.849 291 G HA2 0.129 4.088 3.960 -0.001 0.000 0.174 291 G HA3 0.129 4.088 3.960 -0.001 0.000 0.174 291 G C -0.707 174.156 174.900 -0.061 0.000 1.370 291 G CA -0.325 44.728 45.100 -0.078 0.000 1.040 291 G HN 0.310 nan 8.290 nan 0.000 0.582 292 K N 1.052 121.419 120.400 -0.055 0.000 2.285 292 K HA 0.443 4.762 4.320 -0.001 0.000 0.286 292 K C 1.114 177.684 176.600 -0.050 0.000 1.072 292 K CA 0.768 57.030 56.287 -0.042 0.000 0.913 292 K CB 0.202 32.683 32.500 -0.032 0.000 1.067 292 K HN 0.965 nan 8.250 nan 0.000 0.479 293 G N 5.426 114.200 108.800 -0.045 0.000 2.620 293 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.315 293 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.315 293 G C 0.891 175.756 174.900 -0.059 0.000 1.179 293 G CA 0.517 45.590 45.100 -0.045 0.000 0.971 293 G HN 0.659 nan 8.290 nan 0.000 0.544 294 D N 1.535 121.899 120.400 -0.060 0.000 2.144 294 D HA -0.003 4.637 4.640 -0.001 0.000 0.200 294 D C 1.343 177.572 176.300 -0.119 0.000 0.978 294 D CA 0.886 54.843 54.000 -0.070 0.000 0.833 294 D CB -0.097 40.670 40.800 -0.054 0.000 0.961 294 D HN 0.280 nan 8.370 nan 0.000 0.470 295 K N 1.703 122.026 120.400 -0.129 0.000 2.527 295 K HA 0.052 4.371 4.320 -0.001 0.000 0.278 295 K C 0.564 176.989 176.600 -0.291 0.000 0.981 295 K CA 0.431 56.599 56.287 -0.198 0.000 1.009 295 K CB 0.727 33.147 32.500 -0.134 0.000 0.895 295 K HN 0.019 nan 8.250 nan 0.000 0.493 296 R N 0.768 120.957 120.500 -0.519 0.000 2.651 296 R HA 0.435 4.775 4.340 -0.001 0.000 0.278 296 R C -1.089 174.850 176.300 -0.601 0.000 1.010 296 R CA -0.937 54.770 56.100 -0.655 0.000 0.896 296 R CB 1.718 31.324 30.300 -1.156 0.000 1.211 296 R HN 0.246 nan 8.270 nan 0.000 0.456 297 V N 1.459 121.218 119.914 -0.259 0.000 2.376 297 V HA 0.548 4.667 4.120 -0.001 0.000 0.287 297 V C -0.084 176.095 176.094 0.142 0.000 1.015 297 V CA -1.027 61.252 62.300 -0.035 0.000 0.834 297 V CB 1.549 33.385 31.823 0.022 0.000 1.001 297 V HN 0.842 nan 8.190 nan 0.000 0.428 298 A N 4.268 127.292 122.820 0.338 0.000 2.260 298 A HA 0.720 5.039 4.320 -0.001 0.000 0.312 298 A C -0.115 177.775 177.584 0.510 0.000 1.321 298 A CA -0.544 51.770 52.037 0.460 0.000 0.928 298 A CB 0.586 19.855 19.000 0.449 0.000 1.158 298 A HN 0.757 nan 8.150 nan 0.000 0.542 299 K N 3.691 124.404 120.400 0.522 0.000 2.281 299 K HA 0.311 4.630 4.320 -0.001 0.000 0.272 299 K C -0.674 176.176 176.600 0.416 0.000 1.048 299 K CA -0.455 56.092 56.287 0.434 0.000 0.898 299 K CB 0.692 33.416 32.500 0.374 0.000 1.128 299 K HN 0.542 nan 8.250 nan 0.000 0.460 300 L N 7.806 129.125 121.223 0.160 0.000 2.407 300 L HA 0.167 4.506 4.340 -0.001 0.000 0.282 300 L C -0.657 176.144 176.870 -0.116 0.000 1.110 300 L CA 0.181 54.773 54.840 -0.414 0.000 0.863 300 L CB -0.340 41.444 42.059 -0.459 0.000 1.207 300 L HN 0.947 nan 8.230 nan 0.000 0.454 301 Y N 2.145 122.320 120.300 -0.208 0.000 2.444 301 Y HA 0.474 5.024 4.550 -0.001 0.000 0.249 301 Y C -0.302 175.512 175.900 -0.143 0.000 1.134 301 Y CA -1.033 56.997 58.100 -0.118 0.000 1.261 301 Y CB 0.342 38.771 38.460 -0.052 0.000 1.143 301 Y HN 0.522 nan 8.280 nan 0.000 0.523 302 D N 0.651 120.673 120.400 -0.631 0.000 2.977 302 D HA 0.491 5.130 4.640 -0.001 0.000 0.220 302 D C -1.270 174.746 176.300 -0.474 0.000 1.267 302 D CA -0.087 53.606 54.000 -0.512 0.000 0.884 302 D CB 2.057 42.483 40.800 -0.623 0.000 1.667 302 D HN 0.252 nan 8.370 nan 0.000 0.536 303 S N 2.479 117.941 115.700 -0.396 0.000 2.595 303 S HA 0.576 5.046 4.470 -0.001 0.000 0.270 303 S C -2.430 171.953 174.600 -0.361 0.000 1.145 303 S CA -0.805 57.079 58.200 -0.527 0.000 0.825 303 S CB 1.718 64.608 63.200 -0.517 0.000 1.107 303 S HN 0.261 nan 8.310 nan 0.000 0.461 304 P HA 0.087 nan 4.420 nan 0.000 0.224 304 P C 0.596 177.887 177.300 -0.014 0.000 1.157 304 P CA 1.152 64.153 63.100 -0.165 0.000 0.799 304 P CB -0.246 31.343 31.700 -0.185 0.000 0.809 305 H N -2.466 116.489 119.070 -0.192 0.000 3.367 305 H HA 0.393 4.948 4.556 -0.001 0.000 0.257 305 H C -0.035 175.255 175.328 -0.063 0.000 1.201 305 H CA -0.458 55.531 56.048 -0.099 0.000 1.102 305 H CB -0.495 29.230 29.762 -0.061 0.000 1.656 305 H HN 0.064 nan 8.280 nan 0.000 0.662 306 L N 3.054 124.053 121.223 -0.374 0.000 2.334 306 L HA 0.508 4.847 4.340 -0.001 0.000 0.273 306 L C -2.193 174.577 176.870 -0.166 0.000 1.013 306 L CA -2.107 52.546 54.840 -0.312 0.000 0.816 306 L CB 2.208 44.079 42.059 -0.314 0.000 1.278 306 L HN -0.015 nan 8.230 nan 0.000 0.431 307 P HA 0.131 nan 4.420 nan 0.000 0.277 307 P C -1.232 176.034 177.300 -0.057 0.000 1.240 307 P CA -0.524 62.536 63.100 -0.067 0.000 0.798 307 P CB 0.811 32.487 31.700 -0.041 0.000 0.979 308 D N 0.251 120.628 120.400 -0.037 0.000 2.458 308 D HA 0.416 5.055 4.640 -0.001 0.000 0.243 308 D C 0.018 176.329 176.300 0.017 0.000 1.146 308 D CA 1.022 55.015 54.000 -0.012 0.000 0.877 308 D CB 0.136 40.947 40.800 0.017 0.000 1.176 308 D HN 0.510 nan 8.370 nan 0.000 0.461 309 A N 2.496 125.342 122.820 0.044 0.000 2.604 309 A HA 0.502 4.821 4.320 -0.001 0.000 0.295 309 A C -0.967 176.702 177.584 0.142 0.000 1.067 309 A CA -0.835 51.249 52.037 0.078 0.000 0.683 309 A CB 1.312 20.352 19.000 0.066 0.000 1.281 309 A HN 0.460 nan 8.150 nan 0.000 0.407 310 E N 0.145 120.433 120.200 0.146 0.000 2.191 310 E HA 0.630 4.979 4.350 -0.001 0.000 0.274 310 E C -0.437 176.278 176.600 0.192 0.000 0.948 310 E CA -0.736 55.778 56.400 0.191 0.000 0.802 310 E CB 2.221 32.012 29.700 0.151 0.000 1.137 310 E HN 0.889 nan 8.360 nan 0.000 0.397 311 A N 3.735 126.705 122.820 0.250 0.000 2.319 311 A HA 0.515 4.835 4.320 -0.001 0.000 0.310 311 A C -0.632 177.114 177.584 0.270 0.000 1.152 311 A CA -0.600 51.583 52.037 0.243 0.000 0.783 311 A CB 0.475 19.634 19.000 0.265 0.000 1.184 311 A HN 0.579 nan 8.150 nan 0.000 0.474 312 I N 3.380 124.060 120.570 0.184 0.000 2.353 312 I HA 0.583 4.753 4.170 -0.001 0.000 0.293 312 I C -0.277 175.946 176.117 0.177 0.000 0.992 312 I CA -0.218 61.142 61.300 0.100 0.000 1.268 312 I CB 0.878 38.898 38.000 0.033 0.000 1.387 312 I HN 0.771 nan 8.210 nan 0.000 0.478 313 F N 5.075 125.026 119.950 0.002 0.000 2.869 313 F HA 0.807 5.333 4.527 -0.001 0.000 0.325 313 F C -1.126 174.662 175.800 -0.020 0.000 1.184 313 F CA -1.274 56.718 58.000 -0.013 0.000 0.951 313 F CB 1.278 40.261 39.000 -0.029 0.000 1.421 313 F HN 0.359 nan 8.300 nan 0.000 0.501 314 R N 0.669 121.245 120.500 0.126 0.000 2.836 314 R HA 0.804 5.144 4.340 -0.001 0.000 0.269 314 R C -1.965 174.416 176.300 0.135 0.000 1.010 314 R CA -1.020 55.068 56.100 -0.020 0.000 0.930 314 R CB 2.343 32.626 30.300 -0.028 0.000 1.218 314 R HN 0.775 nan 8.270 nan 0.000 0.473 315 I N 1.960 122.555 120.570 0.042 0.000 2.420 315 I HA 0.279 4.448 4.170 -0.001 0.000 0.282 315 I C 0.007 176.127 176.117 0.004 0.000 1.019 315 I CA -0.457 60.879 61.300 0.061 0.000 1.130 315 I CB 1.943 39.979 38.000 0.060 0.000 1.262 315 I HN 0.887 nan 8.210 nan 0.000 0.454 316 T N 0.582 115.131 114.554 -0.008 0.000 2.718 316 T HA 0.344 4.694 4.350 -0.001 0.000 0.267 316 T C 0.846 175.511 174.700 -0.059 0.000 0.957 316 T CA -0.567 61.508 62.100 -0.043 0.000 1.025 316 T CB 1.105 69.935 68.868 -0.064 0.000 1.355 316 T HN 0.465 nan 8.240 nan 0.000 0.572 317 E N 0.193 120.336 120.200 -0.094 0.000 2.338 317 E HA 0.029 4.378 4.350 -0.001 0.000 0.197 317 E C 1.529 178.054 176.600 -0.125 0.000 1.007 317 E CA 0.888 57.237 56.400 -0.084 0.000 0.849 317 E CB -0.412 29.248 29.700 -0.067 0.000 0.774 317 E HN 0.650 nan 8.360 nan 0.000 0.506 318 K N 0.242 120.494 120.400 -0.247 0.000 2.400 318 K HA 0.240 4.560 4.320 -0.001 0.000 0.194 318 K C 0.881 177.485 176.600 0.006 0.000 1.033 318 K CA 0.395 56.560 56.287 -0.205 0.000 1.021 318 K CB 0.388 32.734 32.500 -0.256 0.000 0.808 318 K HN 0.246 nan 8.250 nan 0.000 0.505 319 G N 1.438 110.236 108.800 -0.004 0.000 2.501 319 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.213 319 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.213 319 G C -0.973 173.943 174.900 0.028 0.000 1.158 319 G CA -0.825 44.286 45.100 0.020 0.000 1.079 319 G HN -0.019 nan 8.290 nan 0.000 0.586 320 I N 2.854 123.437 120.570 0.021 0.000 2.441 320 I HA 0.456 4.625 4.170 -0.001 0.000 0.287 320 I C 0.803 176.944 176.117 0.039 0.000 1.049 320 I CA 0.294 61.609 61.300 0.024 0.000 1.381 320 I CB 0.260 38.184 38.000 -0.127 0.000 1.409 320 I HN 0.857 nan 8.210 nan 0.000 0.523 321 Q N 4.460 124.315 119.800 0.091 0.000 2.511 321 Q HA 0.720 5.059 4.340 -0.001 0.000 0.289 321 Q C -1.669 174.389 176.000 0.096 0.000 1.021 321 Q CA -0.840 55.004 55.803 0.068 0.000 0.785 321 Q CB 3.045 31.808 28.738 0.041 0.000 1.472 321 Q HN 0.490 nan 8.270 nan 0.000 0.411 322 D N 0.000 120.439 120.400 0.064 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.038 54.000 0.063 0.000 0.868 322 D CB 0.000 40.852 40.800 0.086 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683