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 2f1i_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 0.000 176.953 176.870 0.138 0.000 1.165 5 L CA 0.000 55.024 54.840 0.307 0.000 0.813 5 L CB 0.000 42.181 42.059 0.203 0.000 0.961 6 T N -3.118 111.497 114.554 0.101 0.000 3.077 6 T HA -0.131 4.218 4.350 -0.001 0.000 0.269 6 T C 1.065 175.785 174.700 0.033 0.000 1.146 6 T CA 1.318 63.447 62.100 0.049 0.000 1.091 6 T CB -0.284 68.610 68.868 0.043 0.000 0.892 6 T HN 0.175 nan 8.240 nan 0.000 0.533 7 D N 1.311 121.752 120.400 0.068 0.000 2.178 7 D HA 0.058 4.697 4.640 -0.001 0.000 0.202 7 D C 0.898 177.161 176.300 -0.063 0.000 0.974 7 D CA 0.392 54.419 54.000 0.044 0.000 0.841 7 D CB -0.207 40.689 40.800 0.159 0.000 0.953 7 D HN 0.460 nan 8.370 nan 0.000 0.478 8 L N 2.100 123.230 121.223 -0.155 0.000 2.490 8 L HA 0.081 4.421 4.340 -0.001 0.000 0.274 8 L C -2.061 174.738 176.870 -0.118 0.000 1.201 8 L CA -1.454 53.255 54.840 -0.218 0.000 0.869 8 L CB -0.296 41.600 42.059 -0.272 0.000 1.123 8 L HN -0.285 nan 8.230 nan 0.000 0.484 9 P HA -0.044 nan 4.420 nan 0.000 0.260 9 P C 0.856 178.118 177.300 -0.063 0.000 1.172 9 P CA 1.209 64.267 63.100 -0.071 0.000 0.760 9 P CB 0.686 32.345 31.700 -0.069 0.000 0.773 10 G N 1.775 110.548 108.800 -0.045 0.000 2.396 10 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.242 10 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.242 10 G C 0.197 175.076 174.900 -0.034 0.000 1.069 10 G CA 0.043 45.120 45.100 -0.038 0.000 0.633 10 G HN 0.544 nan 8.290 nan 0.000 0.517 11 V N 2.361 122.250 119.914 -0.042 0.000 2.485 11 V HA 0.539 4.658 4.120 -0.001 0.000 0.287 11 V C 1.341 177.428 176.094 -0.011 0.000 1.022 11 V CA 0.745 63.027 62.300 -0.029 0.000 1.067 11 V CB 0.727 32.528 31.823 -0.037 0.000 0.967 11 V HN 0.820 nan 8.190 nan 0.000 0.479 12 G N 5.518 114.316 108.800 -0.004 0.000 2.971 12 G HA2 0.534 4.493 3.960 -0.001 0.000 0.235 12 G HA3 0.534 4.493 3.960 -0.001 0.000 0.235 12 G C -2.074 172.833 174.900 0.012 0.000 1.351 12 G CA -0.821 44.281 45.100 0.004 0.000 1.039 12 G HN 0.518 nan 8.290 nan 0.000 0.563 13 P HA -0.019 nan 4.420 nan 0.000 0.217 13 P C 2.302 179.613 177.300 0.018 0.000 1.154 13 P CA 2.108 65.219 63.100 0.018 0.000 0.841 13 P CB 0.088 31.797 31.700 0.015 0.000 0.788 14 S N -1.058 114.650 115.700 0.012 0.000 2.343 14 S HA -0.163 4.307 4.470 -0.001 0.000 0.219 14 S C 2.004 176.612 174.600 0.014 0.000 1.033 14 S CA 2.071 60.278 58.200 0.012 0.000 1.014 14 S CB -2.148 61.056 63.200 0.007 0.000 0.915 14 S HN 0.071 nan 8.310 nan 0.000 0.435 15 T N 3.044 117.603 114.554 0.009 0.000 2.699 15 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 15 T C 2.202 176.914 174.700 0.019 0.000 1.036 15 T CA 1.573 63.677 62.100 0.006 0.000 1.147 15 T CB -1.009 67.855 68.868 -0.006 0.000 0.862 15 T HN 0.637 nan 8.240 nan 0.000 0.446 16 A N 1.247 124.083 122.820 0.027 0.000 1.917 16 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 16 A C 2.198 179.813 177.584 0.051 0.000 1.182 16 A CA 2.148 54.212 52.037 0.046 0.000 0.633 16 A CB -0.685 18.345 19.000 0.049 0.000 0.819 16 A HN 0.526 nan 8.150 nan 0.000 0.448 17 E N -0.293 119.930 120.200 0.039 0.000 2.110 17 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 17 E C 2.078 178.704 176.600 0.044 0.000 0.988 17 E CA 1.502 57.925 56.400 0.039 0.000 0.804 17 E CB -0.050 29.667 29.700 0.028 0.000 0.745 17 E HN 0.657 nan 8.360 nan 0.000 0.458 18 K N 0.034 120.458 120.400 0.040 0.000 2.001 18 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 18 K C 2.203 178.847 176.600 0.074 0.000 1.048 18 K CA 1.201 57.514 56.287 0.044 0.000 0.932 18 K CB -0.264 32.252 32.500 0.026 0.000 0.715 18 K HN 0.126 nan 8.250 nan 0.000 0.437 19 L N 0.880 122.150 121.223 0.078 0.000 2.043 19 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 19 L C 2.498 179.484 176.870 0.193 0.000 1.075 19 L CA 0.877 55.802 54.840 0.142 0.000 0.752 19 L CB -0.589 41.535 42.059 0.108 0.000 0.891 19 L HN 0.085 nan 8.230 nan 0.000 0.432 20 V N -0.324 119.665 119.914 0.126 0.000 2.626 20 V HA -0.258 3.861 4.120 -0.001 0.000 0.252 20 V C 2.301 178.442 176.094 0.079 0.000 1.067 20 V CA 2.021 64.381 62.300 0.101 0.000 1.081 20 V CB -0.108 31.758 31.823 0.071 0.000 0.686 20 V HN 0.534 nan 8.190 nan 0.000 0.468 21 E N -0.424 119.824 120.200 0.079 0.000 2.285 21 E HA 0.031 4.380 4.350 -0.001 0.000 0.194 21 E C 1.824 178.468 176.600 0.072 0.000 0.997 21 E CA 0.799 57.235 56.400 0.060 0.000 0.845 21 E CB -0.068 29.662 29.700 0.050 0.000 0.782 21 E HN 0.674 nan 8.360 nan 0.000 0.491 22 A N -0.420 122.478 122.820 0.129 0.000 2.275 22 A HA 0.354 4.674 4.320 -0.001 0.000 0.212 22 A C 1.523 179.151 177.584 0.073 0.000 1.201 22 A CA 0.765 52.903 52.037 0.168 0.000 0.843 22 A CB 0.051 19.231 19.000 0.300 0.000 0.873 22 A HN 0.399 nan 8.150 nan 0.000 0.492 23 G N -1.694 107.108 108.800 0.002 0.000 2.254 23 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.225 23 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.225 23 G C 0.017 174.772 174.900 -0.242 0.000 1.003 23 G CA 0.043 45.044 45.100 -0.165 0.000 0.622 23 G HN 0.424 nan 8.290 nan 0.000 0.507 24 Y N 1.992 122.325 120.300 0.055 0.000 2.640 24 Y HA 0.490 5.040 4.550 -0.001 0.000 0.355 24 Y C 1.950 177.897 175.900 0.078 0.000 1.088 24 Y CA 0.229 58.370 58.100 0.068 0.000 1.443 24 Y CB -0.095 38.399 38.460 0.056 0.000 1.224 24 Y HN 0.418 nan 8.280 nan 0.000 0.516 25 I N -1.686 118.971 120.570 0.146 0.000 3.445 25 I HA 0.163 4.332 4.170 -0.001 0.000 0.288 25 I C 0.489 176.694 176.117 0.146 0.000 1.198 25 I CA -0.075 61.299 61.300 0.125 0.000 1.417 25 I CB 0.255 38.293 38.000 0.063 0.000 1.205 25 I HN 0.279 nan 8.210 nan 0.000 0.448 26 D N 0.484 120.978 120.400 0.156 0.000 2.440 26 D HA 0.197 4.836 4.640 -0.001 0.000 0.258 26 D C 0.803 177.307 176.300 0.341 0.000 1.092 26 D CA -0.657 53.429 54.000 0.144 0.000 1.016 26 D CB 1.423 42.270 40.800 0.079 0.000 1.141 26 D HN 0.172 nan 8.370 nan 0.000 0.552 27 F N -0.654 119.331 119.950 0.060 0.000 2.113 27 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 27 F C 2.596 178.422 175.800 0.043 0.000 1.103 27 F CA 0.354 58.382 58.000 0.047 0.000 1.248 27 F CB -0.119 38.899 39.000 0.030 0.000 0.999 27 F HN 0.043 nan 8.300 nan 0.000 0.475 28 M N 0.619 120.361 119.600 0.236 0.000 2.260 28 M HA -0.230 4.249 4.480 -0.001 0.000 0.261 28 M C 1.961 178.314 176.300 0.087 0.000 1.066 28 M CA 1.539 56.906 55.300 0.112 0.000 1.082 28 M CB -1.023 31.602 32.600 0.043 0.000 1.388 28 M HN 0.099 nan 8.290 nan 0.000 0.419 29 K N -0.125 120.353 120.400 0.129 0.000 2.366 29 K HA -0.002 4.317 4.320 -0.001 0.000 0.198 29 K C 1.717 178.477 176.600 0.266 0.000 1.044 29 K CA 0.563 56.938 56.287 0.146 0.000 0.973 29 K CB 0.237 32.810 32.500 0.123 0.000 0.767 29 K HN 0.289 nan 8.250 nan 0.000 0.475 30 I N -0.080 120.625 120.570 0.225 0.000 2.731 30 I HA -0.044 4.125 4.170 -0.001 0.000 0.260 30 I C 2.109 178.250 176.117 0.040 0.000 1.138 30 I CA 0.444 61.822 61.300 0.130 0.000 1.461 30 I CB 0.044 38.092 38.000 0.079 0.000 1.128 30 I HN 0.088 nan 8.210 nan 0.000 0.438 31 A N 0.420 123.267 122.820 0.045 0.000 2.067 31 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 31 A C 2.127 179.711 177.584 0.001 0.000 1.158 31 A CA 2.046 54.086 52.037 0.005 0.000 0.661 31 A CB -0.816 18.196 19.000 0.019 0.000 0.801 31 A HN 0.485 nan 8.150 nan 0.000 0.452 32 T N -3.584 110.984 114.554 0.023 0.000 3.092 32 T HA 0.631 4.980 4.350 -0.001 0.000 0.258 32 T C 0.585 175.302 174.700 0.029 0.000 1.031 32 T CA 0.416 62.521 62.100 0.009 0.000 0.925 32 T CB -0.193 68.671 68.868 -0.006 0.000 1.036 32 T HN 0.501 nan 8.240 nan 0.000 0.544 33 A N 2.029 124.879 122.820 0.050 0.000 2.272 33 A HA 0.669 4.989 4.320 -0.001 0.000 0.275 33 A C 0.715 178.304 177.584 0.008 0.000 1.096 33 A CA -0.374 51.703 52.037 0.065 0.000 0.822 33 A CB 0.291 19.330 19.000 0.065 0.000 1.088 33 A HN 0.626 nan 8.150 nan 0.000 0.495 34 T N -1.950 112.609 114.554 0.007 0.000 2.895 34 T HA 0.421 4.770 4.350 -0.001 0.000 0.283 34 T C 0.791 175.470 174.700 -0.035 0.000 1.014 34 T CA -0.240 61.854 62.100 -0.011 0.000 1.037 34 T CB 1.114 69.984 68.868 0.002 0.000 1.006 34 T HN 0.572 nan 8.240 nan 0.000 0.468 35 V N 2.649 122.540 119.914 -0.039 0.000 2.794 35 V HA -0.059 4.060 4.120 -0.001 0.000 0.260 35 V C 2.526 178.593 176.094 -0.045 0.000 1.103 35 V CA 2.217 64.487 62.300 -0.049 0.000 1.125 35 V CB -1.527 30.272 31.823 -0.040 0.000 0.702 35 V HN 1.100 nan 8.190 nan 0.000 0.494 36 G N 0.051 108.834 108.800 -0.028 0.000 2.417 36 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.212 36 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.212 36 G C 1.342 176.232 174.900 -0.017 0.000 1.187 36 G CA 0.591 45.680 45.100 -0.017 0.000 0.804 36 G HN 0.551 nan 8.290 nan 0.000 0.534 37 E N 0.507 120.705 120.200 -0.003 0.000 2.086 37 E HA -0.166 4.183 4.350 -0.001 0.000 0.200 37 E C 2.498 179.065 176.600 -0.055 0.000 1.012 37 E CA 1.026 57.442 56.400 0.027 0.000 0.812 37 E CB -0.340 29.421 29.700 0.102 0.000 0.743 37 E HN 0.364 nan 8.360 nan 0.000 0.453 38 L N 0.945 122.072 121.223 -0.161 0.000 2.093 38 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 38 L C 2.861 179.655 176.870 -0.128 0.000 1.085 38 L CA 1.575 56.270 54.840 -0.241 0.000 0.755 38 L CB -0.930 40.967 42.059 -0.271 0.000 0.904 38 L HN 0.339 nan 8.230 nan 0.000 0.435 39 T N -4.377 110.129 114.554 -0.080 0.000 2.904 39 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 39 T C 1.284 175.965 174.700 -0.031 0.000 1.059 39 T CA 0.784 62.854 62.100 -0.051 0.000 1.137 39 T CB -0.359 68.487 68.868 -0.038 0.000 0.879 39 T HN 0.165 nan 8.240 nan 0.000 0.467 40 D N 1.138 121.526 120.400 -0.020 0.000 2.379 40 D HA 0.055 4.694 4.640 -0.001 0.000 0.243 40 D C 1.252 177.557 176.300 0.008 0.000 1.088 40 D CA 0.183 54.184 54.000 0.001 0.000 0.925 40 D CB -0.052 40.759 40.800 0.018 0.000 0.888 40 D HN 0.407 nan 8.370 nan 0.000 0.529 41 I N 0.008 120.573 120.570 -0.008 0.000 3.427 41 I HA -0.020 4.149 4.170 -0.001 0.000 0.288 41 I C 0.329 176.448 176.117 0.003 0.000 1.249 41 I CA 0.265 61.568 61.300 0.003 0.000 1.421 41 I CB -0.698 37.290 38.000 -0.019 0.000 1.086 41 I HN -0.027 nan 8.210 nan 0.000 0.448 42 E N 1.274 121.471 120.200 -0.005 0.000 7.199 42 E HA -0.105 4.244 4.350 -0.001 0.000 0.263 42 E C 0.694 177.290 176.600 -0.005 0.000 1.009 42 E CA 0.857 57.255 56.400 -0.003 0.000 1.473 42 E CB -1.056 28.646 29.700 0.004 0.000 0.927 42 E HN 0.634 nan 8.360 nan 0.000 0.276 43 G N 3.323 112.117 108.800 -0.009 0.000 2.238 43 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 43 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 43 G C 0.134 175.023 174.900 -0.018 0.000 0.996 43 G CA -0.097 44.997 45.100 -0.010 0.000 0.632 43 G HN 0.669 nan 8.290 nan 0.000 0.503 44 I N 3.636 124.191 120.570 -0.025 0.000 2.316 44 I HA 0.348 4.517 4.170 -0.001 0.000 0.286 44 I C 1.294 177.387 176.117 -0.040 0.000 1.107 44 I CA -0.432 60.844 61.300 -0.040 0.000 1.219 44 I CB -0.100 37.864 38.000 -0.060 0.000 1.455 44 I HN 0.421 nan 8.210 nan 0.000 0.498 45 S N 4.735 120.415 115.700 -0.033 0.000 2.576 45 S HA 0.042 4.511 4.470 -0.001 0.000 0.272 45 S C 1.444 176.022 174.600 -0.037 0.000 1.352 45 S CA -0.400 57.782 58.200 -0.030 0.000 1.021 45 S CB 1.136 64.322 63.200 -0.025 0.000 0.887 45 S HN 0.599 nan 8.310 nan 0.000 0.542 46 E N 1.386 121.567 120.200 -0.032 0.000 2.267 46 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 46 E C 1.440 178.019 176.600 -0.036 0.000 0.998 46 E CA 1.414 57.794 56.400 -0.034 0.000 0.830 46 E CB -0.398 29.286 29.700 -0.026 0.000 0.751 46 E HN 0.685 nan 8.360 nan 0.000 0.491 47 K N 1.671 122.052 120.400 -0.032 0.000 1.973 47 K HA 0.051 4.370 4.320 -0.001 0.000 0.210 47 K C 2.227 178.804 176.600 -0.038 0.000 1.045 47 K CA 2.094 58.362 56.287 -0.031 0.000 0.937 47 K CB -0.920 31.565 32.500 -0.025 0.000 0.721 47 K HN 0.106 nan 8.250 nan 0.000 0.438 48 A N 0.576 123.372 122.820 -0.040 0.000 1.972 48 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 48 A C 2.337 179.884 177.584 -0.062 0.000 1.169 48 A CA 2.077 54.085 52.037 -0.048 0.000 0.635 48 A CB -1.059 17.915 19.000 -0.044 0.000 0.810 48 A HN 0.469 nan 8.150 nan 0.000 0.446 49 A N -0.073 122.708 122.820 -0.065 0.000 1.908 49 A HA 0.124 4.443 4.320 -0.001 0.000 0.218 49 A C 2.487 180.024 177.584 -0.078 0.000 1.181 49 A CA 2.145 54.132 52.037 -0.083 0.000 0.627 49 A CB -0.945 18.006 19.000 -0.082 0.000 0.818 49 A HN 1.042 nan 8.150 nan 0.000 0.445 50 A N -0.677 122.107 122.820 -0.061 0.000 1.929 50 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 50 A C 2.126 179.675 177.584 -0.059 0.000 1.176 50 A CA 1.804 53.808 52.037 -0.055 0.000 0.628 50 A CB -0.387 18.587 19.000 -0.043 0.000 0.816 50 A HN 0.526 nan 8.150 nan 0.000 0.444 51 K N -0.125 120.240 120.400 -0.058 0.000 2.002 51 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 51 K C 2.238 178.792 176.600 -0.078 0.000 1.048 51 K CA 1.916 58.167 56.287 -0.060 0.000 0.930 51 K CB -0.306 32.162 32.500 -0.052 0.000 0.714 51 K HN 0.695 nan 8.250 nan 0.000 0.438 52 M N -0.611 118.936 119.600 -0.088 0.000 2.296 52 M HA -0.080 4.399 4.480 -0.001 0.000 0.265 52 M C 1.644 177.870 176.300 -0.124 0.000 1.064 52 M CA 1.534 56.765 55.300 -0.116 0.000 1.109 52 M CB -0.348 32.183 32.600 -0.116 0.000 1.396 52 M HN 0.044 nan 8.290 nan 0.000 0.430 53 I N 0.660 121.171 120.570 -0.099 0.000 2.333 53 I HA -0.169 4.000 4.170 -0.001 0.000 0.246 53 I C 2.837 178.906 176.117 -0.080 0.000 1.106 53 I CA 1.169 62.417 61.300 -0.087 0.000 1.411 53 I CB -0.288 37.668 38.000 -0.073 0.000 1.082 53 I HN 0.429 nan 8.210 nan 0.000 0.420 54 M N 0.905 120.461 119.600 -0.073 0.000 2.159 54 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 54 M C 2.106 178.362 176.300 -0.075 0.000 1.063 54 M CA 2.310 57.572 55.300 -0.064 0.000 1.110 54 M CB -0.441 32.127 32.600 -0.053 0.000 1.374 54 M HN 0.214 nan 8.290 nan 0.000 0.411 55 G N -0.357 108.386 108.800 -0.096 0.000 2.434 55 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.214 55 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.214 55 G C 1.540 176.345 174.900 -0.158 0.000 1.202 55 G CA 0.889 45.917 45.100 -0.120 0.000 0.788 55 G HN 0.639 nan 8.290 nan 0.000 0.539 56 A N 0.729 123.426 122.820 -0.206 0.000 1.986 56 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 56 A C 2.435 179.969 177.584 -0.084 0.000 1.171 56 A CA 1.895 53.793 52.037 -0.231 0.000 0.640 56 A CB -0.402 18.486 19.000 -0.186 0.000 0.811 56 A HN 0.404 nan 8.150 nan 0.000 0.451 57 R N -0.324 120.136 120.500 -0.066 0.000 2.070 57 R HA -0.111 4.228 4.340 -0.001 0.000 0.233 57 R C 1.808 178.092 176.300 -0.028 0.000 1.137 57 R CA 1.471 57.547 56.100 -0.040 0.000 0.945 57 R CB -0.512 29.756 30.300 -0.053 0.000 0.845 57 R HN 0.527 nan 8.270 nan 0.000 0.430 58 D N 0.849 121.225 120.400 -0.039 0.000 2.103 58 D HA -0.182 4.457 4.640 -0.001 0.000 0.190 58 D C 1.998 178.299 176.300 0.003 0.000 0.997 58 D CA 1.309 55.296 54.000 -0.022 0.000 0.833 58 D CB -0.286 40.497 40.800 -0.029 0.000 0.961 58 D HN 0.018 nan 8.370 nan 0.000 0.447 59 L N 0.730 121.954 121.223 0.002 0.000 1.990 59 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 59 L C 2.685 179.620 176.870 0.108 0.000 1.072 59 L CA 1.265 56.146 54.840 0.069 0.000 0.755 59 L CB -0.955 41.164 42.059 0.100 0.000 0.889 59 L HN 0.139 nan 8.230 nan 0.000 0.432 60 C N -0.788 118.579 119.300 0.112 0.000 2.491 60 C HA -0.008 4.451 4.460 -0.001 0.000 0.277 60 C C 0.879 175.899 174.990 0.050 0.000 1.455 60 C CA -0.106 58.973 59.018 0.102 0.000 1.758 60 C CB -1.641 26.164 27.740 0.109 0.000 1.745 60 C HN 0.719 nan 8.230 nan 0.000 0.558 61 D N -0.522 119.897 120.400 0.032 0.000 2.828 61 D HA -0.166 4.473 4.640 -0.001 0.000 0.241 61 D C -0.798 175.500 176.300 -0.004 0.000 1.142 61 D CA 0.272 54.281 54.000 0.015 0.000 0.755 61 D CB -0.916 39.898 40.800 0.025 0.000 1.014 61 D HN 0.230 nan 8.370 nan 0.000 0.420 62 L N 1.605 122.813 121.223 -0.025 0.000 2.556 62 L HA 0.632 4.971 4.340 -0.001 0.000 0.245 62 L C 1.391 178.198 176.870 -0.105 0.000 1.174 62 L CA 0.513 55.320 54.840 -0.055 0.000 1.117 62 L CB 0.789 42.814 42.059 -0.056 0.000 1.409 62 L HN 0.375 nan 8.230 nan 0.000 0.411 63 G N -0.567 108.175 108.800 -0.097 0.000 3.217 63 G HA2 0.495 4.454 3.960 -0.001 0.000 0.213 63 G HA3 0.495 4.454 3.960 -0.001 0.000 0.213 63 G C -0.820 173.972 174.900 -0.180 0.000 1.294 63 G CA -0.585 44.413 45.100 -0.169 0.000 0.987 63 G HN 0.014 nan 8.290 nan 0.000 0.584 64 F N 0.854 120.804 119.950 -0.001 0.000 2.412 64 F HA 0.465 4.992 4.527 -0.001 0.000 0.348 64 F C 0.844 176.644 175.800 -0.000 0.000 1.102 64 F CA 0.134 58.133 58.000 -0.002 0.000 1.196 64 F CB 1.353 40.351 39.000 -0.003 0.000 1.144 64 F HN -0.083 nan 8.300 nan 0.000 0.541 65 K N 1.818 122.333 120.400 0.191 0.000 2.375 65 K HA 0.684 5.003 4.320 -0.001 0.000 0.249 65 K C -0.912 175.741 176.600 0.089 0.000 0.942 65 K CA -0.861 55.490 56.287 0.107 0.000 0.806 65 K CB 2.346 34.884 32.500 0.064 0.000 1.227 65 K HN 0.713 nan 8.250 nan 0.000 0.430 66 S N -0.169 115.566 115.700 0.058 0.000 2.705 66 S HA 0.813 5.282 4.470 -0.001 0.000 0.280 66 S C 0.460 175.076 174.600 0.026 0.000 1.174 66 S CA -0.199 58.023 58.200 0.037 0.000 0.823 66 S CB 1.350 64.565 63.200 0.024 0.000 1.162 66 S HN 0.936 nan 8.310 nan 0.000 0.487 67 G N 1.309 110.119 108.800 0.017 0.000 2.596 67 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.295 67 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.295 67 G C 0.782 175.691 174.900 0.016 0.000 1.240 67 G CA 0.418 45.526 45.100 0.014 0.000 0.985 67 G HN 1.662 nan 8.290 nan 0.000 0.555 68 I N 0.984 121.564 120.570 0.016 0.000 2.567 68 I HA -0.099 4.071 4.170 -0.001 0.000 0.257 68 I C 1.957 178.087 176.117 0.021 0.000 1.184 68 I CA 2.277 63.587 61.300 0.018 0.000 1.451 68 I CB -0.282 37.728 38.000 0.017 0.000 1.089 68 I HN 0.459 nan 8.210 nan 0.000 0.441 69 D N 0.768 121.183 120.400 0.024 0.000 2.219 69 D HA -0.131 4.508 4.640 -0.001 0.000 0.205 69 D C 2.261 178.576 176.300 0.025 0.000 0.970 69 D CA 1.051 55.067 54.000 0.027 0.000 0.851 69 D CB -0.033 40.786 40.800 0.031 0.000 0.943 69 D HN 0.432 nan 8.370 nan 0.000 0.488 70 L N 0.325 121.561 121.223 0.023 0.000 2.131 70 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 70 L C 2.497 179.376 176.870 0.014 0.000 1.092 70 L CA 0.666 55.517 54.840 0.018 0.000 0.759 70 L CB -0.395 41.673 42.059 0.015 0.000 0.903 70 L HN 0.042 nan 8.230 nan 0.000 0.435 71 L N -0.389 120.844 121.223 0.016 0.000 2.109 71 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 71 L C 2.559 179.444 176.870 0.025 0.000 1.086 71 L CA 1.158 56.009 54.840 0.018 0.000 0.760 71 L CB -0.475 41.596 42.059 0.020 0.000 0.910 71 L HN 0.218 nan 8.230 nan 0.000 0.437 72 K N -0.103 120.313 120.400 0.028 0.000 2.057 72 K HA -0.246 4.073 4.320 -0.001 0.000 0.207 72 K C 2.169 178.790 176.600 0.035 0.000 1.049 72 K CA 1.359 57.667 56.287 0.035 0.000 0.931 72 K CB -0.120 32.400 32.500 0.033 0.000 0.714 72 K HN 0.078 nan 8.250 nan 0.000 0.440 73 Q N 1.447 121.263 119.800 0.027 0.000 2.084 73 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 73 Q C 1.892 177.905 176.000 0.021 0.000 0.978 73 Q CA 1.650 57.466 55.803 0.022 0.000 0.844 73 Q CB -0.153 28.593 28.738 0.013 0.000 0.898 73 Q HN 0.016 nan 8.270 nan 0.000 0.426 74 R N -0.476 120.032 120.500 0.014 0.000 2.285 74 R HA 0.124 4.463 4.340 -0.001 0.000 0.213 74 R C 1.541 177.860 176.300 0.031 0.000 1.068 74 R CA 1.281 57.384 56.100 0.005 0.000 1.004 74 R CB -0.377 29.915 30.300 -0.014 0.000 0.873 74 R HN 0.203 nan 8.270 nan 0.000 0.467 75 S N -1.134 114.598 115.700 0.052 0.000 2.558 75 S HA -0.037 4.432 4.470 -0.001 0.000 0.217 75 S C 1.243 175.913 174.600 0.116 0.000 0.975 75 S CA 0.850 59.101 58.200 0.086 0.000 0.912 75 S CB 0.316 63.566 63.200 0.083 0.000 0.776 75 S HN 0.641 nan 8.310 nan 0.000 0.526 76 T N -0.250 114.360 114.554 0.094 0.000 3.160 76 T HA 0.128 4.477 4.350 -0.001 0.000 0.257 76 T C 0.479 175.266 174.700 0.145 0.000 1.147 76 T CA 0.053 62.221 62.100 0.113 0.000 1.064 76 T CB -0.388 68.527 68.868 0.079 0.000 0.949 76 T HN 0.021 nan 8.240 nan 0.000 0.526 77 V N 4.173 124.158 119.914 0.117 0.000 2.406 77 V HA 0.428 4.548 4.120 -0.001 0.000 0.272 77 V C 0.124 176.320 176.094 0.171 0.000 1.043 77 V CA -1.475 60.868 62.300 0.071 0.000 0.915 77 V CB 0.196 32.024 31.823 0.007 0.000 0.988 77 V HN 0.595 nan 8.190 nan 0.000 0.466 78 W N 4.104 125.451 121.300 0.079 0.000 2.647 78 W HA 0.798 5.458 4.660 -0.000 0.000 0.353 78 W C -0.973 175.610 176.519 0.106 0.000 1.080 78 W CA -1.284 56.139 57.345 0.129 0.000 1.208 78 W CB 1.203 30.706 29.460 0.070 0.000 1.396 78 W HN 0.379 nan 8.180 nan 0.000 0.573 79 K N 1.469 122.090 120.400 0.369 0.000 2.340 79 K HA 0.648 4.967 4.320 -0.001 0.000 0.244 79 K C -1.477 175.266 176.600 0.239 0.000 0.973 79 K CA -1.174 55.199 56.287 0.144 0.000 0.828 79 K CB 2.590 35.222 32.500 0.221 0.000 1.226 79 K HN 0.299 nan 8.250 nan 0.000 0.437 80 L N 0.889 122.157 121.223 0.075 0.000 2.333 80 L HA 0.345 4.685 4.340 -0.001 0.000 0.280 80 L C -0.382 176.494 176.870 0.010 0.000 1.004 80 L CA -0.092 54.795 54.840 0.078 0.000 0.820 80 L CB 1.889 44.037 42.059 0.147 0.000 1.247 80 L HN 0.657 nan 8.230 nan 0.000 0.416 81 S N 1.600 117.232 115.700 -0.114 0.000 2.549 81 S HA 0.171 4.641 4.470 -0.001 0.000 0.283 81 S C 1.174 175.728 174.600 -0.076 0.000 1.320 81 S CA 0.274 58.423 58.200 -0.084 0.000 1.058 81 S CB 0.497 63.427 63.200 -0.450 0.000 0.882 81 S HN 0.850 nan 8.310 nan 0.000 0.498 82 T N 1.170 115.674 114.554 -0.084 0.000 3.107 82 T HA 0.214 4.564 4.350 -0.001 0.000 0.249 82 T C 0.828 175.457 174.700 -0.117 0.000 1.096 82 T CA 0.356 62.384 62.100 -0.120 0.000 1.012 82 T CB -0.325 68.421 68.868 -0.203 0.000 0.977 82 T HN 0.815 nan 8.240 nan 0.000 0.527 83 S N -0.388 115.240 115.700 -0.121 0.000 2.857 83 S HA -0.158 4.311 4.470 -0.001 0.000 0.268 83 S C 0.323 174.893 174.600 -0.051 0.000 1.297 83 S CA 0.843 59.008 58.200 -0.057 0.000 1.280 83 S CB -1.922 61.333 63.200 0.093 0.000 1.562 83 S HN 0.911 nan 8.310 nan 0.000 0.661 84 S N -0.082 115.562 115.700 -0.093 0.000 2.501 84 S HA 0.715 5.184 4.470 -0.001 0.000 0.301 84 S C 1.018 175.597 174.600 -0.035 0.000 1.096 84 S CA 0.094 58.263 58.200 -0.050 0.000 1.063 84 S CB 1.848 64.976 63.200 -0.119 0.000 1.042 84 S HN 0.222 nan 8.310 nan 0.000 0.494 85 S N 3.100 118.802 115.700 0.002 0.000 2.335 85 S HA -0.038 4.431 4.470 -0.001 0.000 0.217 85 S C 1.665 176.272 174.600 0.013 0.000 1.032 85 S CA 0.825 59.023 58.200 -0.003 0.000 0.985 85 S CB -0.440 62.765 63.200 0.008 0.000 0.896 85 S HN 0.853 nan 8.310 nan 0.000 0.445 86 E N 0.547 120.773 120.200 0.044 0.000 2.171 86 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 86 E C 1.976 178.620 176.600 0.073 0.000 0.997 86 E CA 0.889 57.330 56.400 0.068 0.000 0.810 86 E CB -0.213 29.551 29.700 0.105 0.000 0.738 86 E HN 0.215 nan 8.360 nan 0.000 0.467 87 L N 1.420 122.664 121.223 0.035 0.000 2.068 87 L HA -0.111 4.228 4.340 -0.001 0.000 0.204 87 L C 1.578 178.465 176.870 0.028 0.000 1.076 87 L CA 1.776 56.616 54.840 -0.000 0.000 0.753 87 L CB -0.302 41.644 42.059 -0.188 0.000 0.910 87 L HN -0.090 nan 8.230 nan 0.000 0.439 88 D N -1.198 119.202 120.400 0.001 0.000 2.149 88 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 88 D C 2.334 178.655 176.300 0.034 0.000 0.990 88 D CA 1.391 55.405 54.000 0.025 0.000 0.839 88 D CB -0.080 40.725 40.800 0.009 0.000 0.948 88 D HN 0.329 nan 8.370 nan 0.000 0.460 89 S N -0.388 115.327 115.700 0.026 0.000 2.338 89 S HA -0.110 4.359 4.470 -0.001 0.000 0.218 89 S C 2.158 176.792 174.600 0.056 0.000 1.032 89 S CA 0.804 59.019 58.200 0.025 0.000 0.999 89 S CB -0.368 62.845 63.200 0.021 0.000 0.905 89 S HN 0.034 nan 8.310 nan 0.000 0.439 90 V N 1.975 121.946 119.914 0.094 0.000 2.453 90 V HA -0.148 3.972 4.120 -0.001 0.000 0.252 90 V C 2.170 178.353 176.094 0.148 0.000 1.068 90 V CA 1.575 63.954 62.300 0.132 0.000 1.070 90 V CB -0.566 31.387 31.823 0.216 0.000 0.664 90 V HN 0.478 nan 8.190 nan 0.000 0.461 91 L N -0.035 121.289 121.223 0.168 0.000 2.551 91 L HA 0.136 4.475 4.340 -0.001 0.000 0.228 91 L C 1.677 178.600 176.870 0.088 0.000 1.153 91 L CA 0.906 55.838 54.840 0.154 0.000 0.851 91 L CB -0.484 41.650 42.059 0.125 0.000 0.959 91 L HN 0.576 nan 8.230 nan 0.000 0.451 92 G N -0.555 108.284 108.800 0.066 0.000 2.160 92 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 92 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 92 G C 0.737 175.682 174.900 0.075 0.000 1.022 92 G CA 0.181 45.318 45.100 0.062 0.000 0.741 92 G HN 0.626 nan 8.290 nan 0.000 0.508 93 G N -2.381 106.449 108.800 0.049 0.000 3.033 93 G HA2 0.556 4.516 3.960 -0.001 0.000 0.196 93 G HA3 0.556 4.516 3.960 -0.001 0.000 0.196 93 G C 1.352 176.327 174.900 0.124 0.000 1.078 93 G CA 1.118 46.242 45.100 0.040 0.000 0.805 93 G HN 2.769 nan 8.290 nan 0.000 0.472 94 G N -0.813 108.054 108.800 0.113 0.000 2.359 94 G HA2 0.472 4.431 3.960 -0.001 0.000 0.293 94 G HA3 0.472 4.431 3.960 -0.001 0.000 0.293 94 G C -0.791 174.105 174.900 -0.006 0.000 1.300 94 G CA -0.427 44.740 45.100 0.112 0.000 0.888 94 G HN 0.966 nan 8.290 nan 0.000 0.541 95 L N 1.220 122.418 121.223 -0.041 0.000 2.584 95 L HA 0.190 4.530 4.340 -0.001 0.000 0.272 95 L C 0.912 177.619 176.870 -0.270 0.000 1.195 95 L CA 0.263 55.009 54.840 -0.158 0.000 0.920 95 L CB 0.115 42.126 42.059 -0.079 0.000 1.173 95 L HN 0.470 nan 8.230 nan 0.000 0.489 96 E N 1.982 121.946 120.200 -0.392 0.000 2.343 96 E HA 0.225 4.574 4.350 -0.001 0.000 0.269 96 E C -0.136 176.196 176.600 -0.447 0.000 1.047 96 E CA -0.430 55.745 56.400 -0.375 0.000 0.874 96 E CB 1.363 30.903 29.700 -0.266 0.000 1.033 96 E HN 0.683 nan 8.360 nan 0.000 0.409 97 S N 1.817 117.159 115.700 -0.597 0.000 2.652 97 S HA 0.135 4.605 4.470 -0.001 0.000 0.270 97 S C 0.349 174.793 174.600 -0.260 0.000 1.243 97 S CA -0.602 57.233 58.200 -0.608 0.000 0.999 97 S CB 1.416 63.970 63.200 -1.077 0.000 0.973 97 S HN 0.719 nan 8.310 nan 0.000 0.544 98 Q N -1.137 118.576 119.800 -0.145 0.000 2.416 98 Q HA -0.152 4.187 4.340 -0.001 0.000 0.235 98 Q C -0.549 175.432 176.000 -0.031 0.000 0.773 98 Q CA 1.144 56.911 55.803 -0.061 0.000 1.286 98 Q CB -2.000 26.710 28.738 -0.047 0.000 1.556 98 Q HN 0.712 nan 8.270 nan 0.000 0.650 99 S N -0.943 114.737 115.700 -0.032 0.000 2.579 99 S HA 0.611 5.080 4.470 -0.001 0.000 0.272 99 S C -0.759 173.857 174.600 0.027 0.000 1.141 99 S CA -0.669 57.558 58.200 0.045 0.000 0.843 99 S CB 2.593 65.911 63.200 0.195 0.000 1.122 99 S HN 0.050 nan 8.310 nan 0.000 0.468 100 V N 2.590 122.548 119.914 0.073 0.000 2.311 100 V HA 0.392 4.511 4.120 -0.001 0.000 0.275 100 V C -0.141 176.013 176.094 0.100 0.000 1.022 100 V CA -0.330 62.002 62.300 0.053 0.000 0.830 100 V CB 1.021 32.862 31.823 0.029 0.000 1.012 100 V HN 0.916 nan 8.190 nan 0.000 0.452 101 T N 5.164 119.753 114.554 0.058 0.000 2.806 101 T HA 0.371 4.721 4.350 -0.001 0.000 0.290 101 T C -0.144 174.593 174.700 0.061 0.000 0.966 101 T CA -0.213 61.916 62.100 0.050 0.000 1.060 101 T CB 1.018 69.854 68.868 -0.053 0.000 0.927 101 T HN 0.838 nan 8.240 nan 0.000 0.485 102 E N 2.919 123.122 120.200 0.005 0.000 2.187 102 E HA 0.457 4.806 4.350 -0.001 0.000 0.268 102 E C -1.470 175.114 176.600 -0.026 0.000 0.896 102 E CA -0.757 55.686 56.400 0.072 0.000 0.766 102 E CB 0.808 30.580 29.700 0.120 0.000 1.142 102 E HN 0.394 nan 8.360 nan 0.000 0.408 103 F N 2.516 122.587 119.950 0.202 0.000 2.402 103 F HA 0.552 5.078 4.527 -0.001 0.000 0.355 103 F C 0.094 175.990 175.800 0.161 0.000 1.123 103 F CA -0.578 57.542 58.000 0.201 0.000 1.021 103 F CB 2.101 41.138 39.000 0.062 0.000 1.160 103 F HN 0.510 nan 8.300 nan 0.000 0.451 104 A N 2.790 125.797 122.820 0.312 0.000 2.310 104 A HA 0.834 5.154 4.320 -0.001 0.000 0.304 104 A C -0.077 177.538 177.584 0.053 0.000 1.231 104 A CA -0.221 51.954 52.037 0.230 0.000 0.799 104 A CB 0.476 19.670 19.000 0.322 0.000 1.162 104 A HN 0.885 nan 8.150 nan 0.000 0.486 105 G N 0.175 108.932 108.800 -0.072 0.000 3.176 105 G HA2 0.729 4.688 3.960 -0.001 0.000 0.272 105 G HA3 0.729 4.688 3.960 -0.001 0.000 0.272 105 G C -0.263 174.501 174.900 -0.227 0.000 1.349 105 G CA 0.109 45.003 45.100 -0.343 0.000 0.953 105 G HN 1.606 nan 8.290 nan 0.000 0.559 106 V N -2.377 117.406 119.914 -0.218 0.000 3.109 106 V HA 0.709 4.828 4.120 -0.001 0.000 0.317 106 V C 0.119 176.148 176.094 -0.108 0.000 1.074 106 V CA -1.284 60.941 62.300 -0.125 0.000 1.033 106 V CB 0.815 32.664 31.823 0.043 0.000 1.111 106 V HN 0.494 nan 8.190 nan 0.000 0.458 107 F N 1.814 121.784 119.950 0.033 0.000 2.537 107 F HA 0.337 4.863 4.527 -0.001 0.000 0.402 107 F C 1.797 177.606 175.800 0.015 0.000 1.005 107 F CA 1.839 59.857 58.000 0.031 0.000 1.203 107 F CB -0.721 38.300 39.000 0.034 0.000 0.955 107 F HN 1.141 nan 8.300 nan 0.000 0.547 108 G N 1.744 110.637 108.800 0.155 0.000 2.233 108 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.270 108 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.270 108 G C 1.133 176.058 174.900 0.041 0.000 1.011 108 G CA 0.745 45.898 45.100 0.088 0.000 0.762 108 G HN 0.994 nan 8.290 nan 0.000 0.511 109 S N -1.550 114.160 115.700 0.016 0.000 2.522 109 S HA 0.395 4.864 4.470 -0.001 0.000 0.227 109 S C 2.007 176.611 174.600 0.007 0.000 0.986 109 S CA 1.224 59.414 58.200 -0.016 0.000 0.929 109 S CB 0.288 63.444 63.200 -0.074 0.000 0.769 109 S HN 2.255 nan 8.310 nan 0.000 0.529 110 G N 1.063 109.877 108.800 0.023 0.000 2.227 110 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.168 110 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.168 110 G C 0.752 175.659 174.900 0.011 0.000 1.006 110 G CA 0.076 45.201 45.100 0.043 0.000 0.684 110 G HN 0.429 nan 8.290 nan 0.000 0.489 111 K N 0.265 120.673 120.400 0.013 0.000 2.000 111 K HA -0.156 4.164 4.320 -0.001 0.000 0.218 111 K C 2.491 179.099 176.600 0.012 0.000 1.053 111 K CA 2.234 58.523 56.287 0.004 0.000 0.946 111 K CB -0.595 31.938 32.500 0.055 0.000 0.723 111 K HN 0.331 nan 8.250 nan 0.000 0.446 112 T N 1.628 116.230 114.554 0.080 0.000 2.759 112 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 112 T C 1.894 176.715 174.700 0.202 0.000 1.042 112 T CA 1.116 63.331 62.100 0.192 0.000 1.140 112 T CB -0.144 68.832 68.868 0.181 0.000 0.864 112 T HN 0.191 nan 8.240 nan 0.000 0.455 113 Q N 0.707 120.534 119.800 0.046 0.000 2.061 113 Q HA 0.025 4.364 4.340 -0.001 0.000 0.204 113 Q C 2.466 178.476 176.000 0.017 0.000 0.984 113 Q CA 1.243 57.050 55.803 0.006 0.000 0.846 113 Q CB -0.661 28.071 28.738 -0.011 0.000 0.902 113 Q HN 0.545 nan 8.270 nan 0.000 0.421 114 I N 0.256 120.768 120.570 -0.097 0.000 2.286 114 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 114 I C 2.164 178.191 176.117 -0.150 0.000 1.115 114 I CA 0.735 61.877 61.300 -0.263 0.000 1.392 114 I CB -0.212 37.390 38.000 -0.663 0.000 1.065 114 I HN 0.197 nan 8.210 nan 0.000 0.418 115 M N -0.250 119.337 119.600 -0.023 0.000 2.067 115 M HA -0.210 4.269 4.480 -0.001 0.000 0.260 115 M C 2.379 178.799 176.300 0.201 0.000 1.069 115 M CA 1.978 57.313 55.300 0.059 0.000 1.117 115 M CB -1.707 30.950 32.600 0.096 0.000 1.334 115 M HN 0.217 nan 8.290 nan 0.000 0.407 116 H N -0.243 118.947 119.070 0.200 0.000 2.319 116 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 116 H C 2.123 177.509 175.328 0.097 0.000 1.092 116 H CA 2.145 58.303 56.048 0.182 0.000 1.302 116 H CB -0.438 29.353 29.762 0.048 0.000 1.373 116 H HN 0.325 nan 8.280 nan 0.000 0.497 117 Q N 0.553 120.454 119.800 0.168 0.000 2.133 117 Q HA -0.168 4.171 4.340 -0.001 0.000 0.208 117 Q C 2.282 178.333 176.000 0.085 0.000 0.991 117 Q CA 2.255 58.112 55.803 0.090 0.000 0.867 117 Q CB -0.321 28.430 28.738 0.021 0.000 0.911 117 Q HN 0.387 nan 8.270 nan 0.000 0.417 118 S N -0.952 114.785 115.700 0.061 0.000 2.368 118 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 118 S C 2.121 176.779 174.600 0.095 0.000 1.030 118 S CA 1.081 59.321 58.200 0.066 0.000 0.999 118 S CB -0.702 62.516 63.200 0.029 0.000 0.844 118 S HN 0.545 nan 8.310 nan 0.000 0.459 119 C N 1.213 120.580 119.300 0.113 0.000 2.413 119 C HA -0.025 4.434 4.460 -0.001 0.000 0.277 119 C C 2.682 177.718 174.990 0.077 0.000 1.265 119 C CA 0.513 59.599 59.018 0.114 0.000 1.752 119 C CB -1.304 26.536 27.740 0.167 0.000 1.998 119 C HN 0.425 nan 8.230 nan 0.000 0.489 120 V N 1.525 121.484 119.914 0.074 0.000 2.323 120 V HA -0.155 3.964 4.120 -0.001 0.000 0.244 120 V C 2.093 178.196 176.094 0.015 0.000 1.041 120 V CA 1.972 64.294 62.300 0.036 0.000 1.025 120 V CB -0.745 31.104 31.823 0.042 0.000 0.656 120 V HN 0.475 nan 8.190 nan 0.000 0.451 121 N N 0.226 118.969 118.700 0.072 0.000 2.348 121 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 121 N C 1.664 177.224 175.510 0.083 0.000 1.019 121 N CA 0.867 53.990 53.050 0.122 0.000 0.880 121 N CB -0.407 38.277 38.487 0.329 0.000 0.965 121 N HN 0.378 nan 8.380 nan 0.000 0.437 122 L N 0.420 121.683 121.223 0.067 0.000 2.141 122 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 122 L C 0.841 177.697 176.870 -0.023 0.000 1.094 122 L CA 1.275 56.143 54.840 0.047 0.000 0.763 122 L CB -0.020 42.078 42.059 0.065 0.000 0.908 122 L HN 0.132 nan 8.230 nan 0.000 0.437 123 Q N -0.242 119.533 119.800 -0.042 0.000 2.322 123 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 123 Q C 0.078 176.010 176.000 -0.113 0.000 0.923 123 Q CA 0.141 55.900 55.803 -0.073 0.000 0.949 123 Q CB -0.436 28.262 28.738 -0.067 0.000 1.039 123 Q HN 0.305 nan 8.270 nan 0.000 0.496 124 N N 1.788 120.398 118.700 -0.150 0.000 2.816 124 N HA 0.111 4.850 4.740 -0.001 0.000 0.236 124 N C -1.838 173.587 175.510 -0.142 0.000 1.076 124 N CA -2.039 50.860 53.050 -0.250 0.000 0.902 124 N CB 1.248 39.371 38.487 -0.608 0.000 1.149 124 N HN -0.134 nan 8.380 nan 0.000 0.506 125 P HA -0.229 nan 4.420 nan 0.000 0.220 125 P C 0.532 177.848 177.300 0.026 0.000 1.155 125 P CA 1.420 64.501 63.100 -0.032 0.000 0.880 125 P CB 0.491 32.175 31.700 -0.027 0.000 0.790 126 E N -1.049 119.178 120.200 0.046 0.000 2.333 126 E HA -0.070 4.279 4.350 -0.001 0.000 0.198 126 E C 1.840 178.631 176.600 0.319 0.000 1.007 126 E CA 0.644 57.148 56.400 0.174 0.000 0.845 126 E CB -0.689 29.132 29.700 0.201 0.000 0.766 126 E HN 0.535 nan 8.360 nan 0.000 0.507 127 F N 0.150 120.011 119.950 -0.148 0.000 2.773 127 F HA 0.065 4.591 4.527 -0.001 0.000 0.304 127 F C 0.183 175.604 175.800 -0.632 0.000 1.129 127 F CA -0.578 57.219 58.000 -0.339 0.000 1.378 127 F CB 0.486 39.395 39.000 -0.150 0.000 1.095 127 F HN -0.136 nan 8.300 nan 0.000 0.565 128 L N 0.696 121.755 121.223 -0.273 0.000 2.294 128 L HA 0.298 4.638 4.340 -0.001 0.000 0.283 128 L C -0.758 176.071 176.870 -0.069 0.000 1.015 128 L CA -0.377 54.383 54.840 -0.135 0.000 0.831 128 L CB 0.323 42.359 42.059 -0.038 0.000 1.217 128 L HN -0.159 nan 8.230 nan 0.000 0.420 129 F N 4.458 124.627 119.950 0.365 0.000 2.410 129 F HA 0.669 5.196 4.527 -0.001 0.000 0.349 129 F C 0.083 176.108 175.800 0.376 0.000 1.117 129 F CA -1.009 57.130 58.000 0.230 0.000 1.104 129 F CB 0.519 39.595 39.000 0.127 0.000 1.122 129 F HN 0.445 nan 8.300 nan 0.000 0.483 130 Y N -0.928 119.556 120.300 0.306 0.000 2.713 130 Y HA 0.447 4.996 4.550 -0.002 0.000 0.335 130 Y C -1.644 174.350 175.900 0.157 0.000 1.222 130 Y CA -1.805 56.435 58.100 0.234 0.000 1.061 130 Y CB 0.902 39.497 38.460 0.226 0.000 1.314 130 Y HN 0.425 nan 8.280 nan 0.000 0.453 131 D N 1.586 122.162 120.400 0.294 0.000 2.347 131 D HA 0.146 4.786 4.640 -0.001 0.000 0.235 131 D C 0.311 176.769 176.300 0.264 0.000 1.149 131 D CA 0.018 54.119 54.000 0.167 0.000 0.850 131 D CB 1.247 42.134 40.800 0.144 0.000 1.061 131 D HN 0.800 nan 8.370 nan 0.000 0.487 132 E N 2.283 122.578 120.200 0.159 0.000 2.396 132 E HA -0.209 4.140 4.350 -0.001 0.000 0.200 132 E C 0.819 177.517 176.600 0.164 0.000 1.023 132 E CA 0.651 57.189 56.400 0.231 0.000 0.857 132 E CB 0.385 30.154 29.700 0.116 0.000 0.775 132 E HN 0.480 nan 8.360 nan 0.000 0.525 133 E N 0.009 120.282 120.200 0.122 0.000 2.230 133 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 133 E C 1.379 178.033 176.600 0.089 0.000 0.987 133 E CA 0.893 57.346 56.400 0.088 0.000 0.841 133 E CB 0.217 29.957 29.700 0.067 0.000 0.783 133 E HN 0.214 nan 8.360 nan 0.000 0.481 134 A N -0.712 122.178 122.820 0.116 0.000 2.324 134 A HA 0.322 4.641 4.320 -0.001 0.000 0.220 134 A C -0.046 177.599 177.584 0.101 0.000 1.209 134 A CA -0.090 52.008 52.037 0.101 0.000 0.918 134 A CB 0.983 20.045 19.000 0.104 0.000 0.959 134 A HN 0.021 nan 8.150 nan 0.000 0.507 135 V N 1.921 121.913 119.914 0.130 0.000 2.498 135 V HA 0.299 4.418 4.120 -0.001 0.000 0.283 135 V C 0.165 176.263 176.094 0.006 0.000 1.015 135 V CA -0.406 61.911 62.300 0.029 0.000 0.867 135 V CB 1.061 32.863 31.823 -0.035 0.000 1.025 135 V HN 0.488 nan 8.190 nan 0.000 0.441 136 S N 3.946 119.635 115.700 -0.018 0.000 2.600 136 S HA 0.298 4.767 4.470 -0.001 0.000 0.265 136 S C 1.055 175.611 174.600 -0.072 0.000 1.325 136 S CA -0.325 57.880 58.200 0.008 0.000 1.002 136 S CB 1.040 64.240 63.200 0.001 0.000 0.921 136 S HN 0.656 nan 8.310 nan 0.000 0.554 137 K N 1.433 121.840 120.400 0.011 0.000 2.152 137 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 137 K C 2.242 178.789 176.600 -0.088 0.000 1.048 137 K CA 1.300 57.578 56.287 -0.014 0.000 0.933 137 K CB -0.884 31.642 32.500 0.044 0.000 0.721 137 K HN 0.825 nan 8.250 nan 0.000 0.447 138 G N 1.344 110.103 108.800 -0.069 0.000 2.422 138 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 138 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 138 G C 1.334 176.168 174.900 -0.110 0.000 1.146 138 G CA 0.710 45.765 45.100 -0.074 0.000 0.769 138 G HN 0.393 nan 8.290 nan 0.000 0.547 139 E N 0.208 120.323 120.200 -0.143 0.000 2.150 139 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 139 E C 2.107 178.553 176.600 -0.256 0.000 0.985 139 E CA 1.202 57.501 56.400 -0.168 0.000 0.814 139 E CB 0.019 29.619 29.700 -0.167 0.000 0.752 139 E HN 0.392 nan 8.360 nan 0.000 0.466 140 V N -1.679 118.023 119.914 -0.353 0.000 3.249 140 V HA 0.501 4.621 4.120 -0.001 0.000 0.338 140 V C 0.337 176.268 176.094 -0.272 0.000 1.363 140 V CA -0.068 61.966 62.300 -0.444 0.000 1.205 140 V CB 0.094 31.502 31.823 -0.692 0.000 1.164 140 V HN 0.202 nan 8.190 nan 0.000 0.458 141 A N 0.223 122.934 122.820 -0.182 0.000 2.320 141 A HA 0.598 4.917 4.320 -0.001 0.000 0.287 141 A C 0.647 178.171 177.584 -0.100 0.000 1.181 141 A CA -0.155 51.810 52.037 -0.119 0.000 0.831 141 A CB 0.260 19.208 19.000 -0.086 0.000 1.102 141 A HN 0.662 nan 8.150 nan 0.000 0.513 142 Q N 0.088 119.836 119.800 -0.087 0.000 2.464 142 Q HA -0.117 4.222 4.340 -0.001 0.000 0.304 142 Q C -2.323 173.635 176.000 -0.069 0.000 1.401 142 Q CA 0.545 56.307 55.803 -0.069 0.000 0.806 142 Q CB -1.465 27.241 28.738 -0.052 0.000 1.134 142 Q HN 0.745 nan 8.270 nan 0.000 0.411 143 P HA 0.134 nan 4.420 nan 0.000 0.275 143 P C -0.511 176.771 177.300 -0.031 0.000 1.228 143 P CA 0.276 63.330 63.100 -0.078 0.000 0.786 143 P CB 0.939 32.559 31.700 -0.133 0.000 0.927 144 K N 0.865 121.274 120.400 0.015 0.000 2.477 144 K HA 0.757 5.076 4.320 -0.001 0.000 0.255 144 K C -0.907 175.750 176.600 0.095 0.000 0.952 144 K CA -0.914 55.399 56.287 0.043 0.000 0.826 144 K CB 2.659 35.228 32.500 0.114 0.000 1.331 144 K HN 0.478 nan 8.250 nan 0.000 0.437 145 A N 1.304 124.176 122.820 0.087 0.000 2.355 145 A HA 0.700 5.020 4.320 -0.001 0.000 0.324 145 A C -1.008 176.678 177.584 0.171 0.000 1.117 145 A CA -0.689 51.417 52.037 0.115 0.000 0.785 145 A CB 1.306 20.360 19.000 0.090 0.000 1.254 145 A HN 0.350 nan 8.150 nan 0.000 0.453 146 V N 1.511 121.509 119.914 0.139 0.000 2.417 146 V HA 0.316 4.436 4.120 -0.001 0.000 0.291 146 V C -1.211 174.916 176.094 0.055 0.000 1.024 146 V CA -0.249 62.124 62.300 0.123 0.000 0.861 146 V CB 1.212 33.069 31.823 0.057 0.000 0.985 146 V HN 0.792 nan 8.190 nan 0.000 0.436 147 Y N 5.486 125.704 120.300 -0.136 0.000 2.464 147 Y HA 0.559 5.108 4.550 -0.001 0.000 0.326 147 Y C 0.054 175.823 175.900 -0.218 0.000 0.969 147 Y CA -0.645 57.336 58.100 -0.197 0.000 1.270 147 Y CB 1.070 39.297 38.460 -0.387 0.000 1.103 147 Y HN 0.548 nan 8.280 nan 0.000 0.491 148 I N 5.415 125.958 120.570 -0.044 0.000 2.294 148 I HA 0.070 4.239 4.170 -0.001 0.000 0.295 148 I C -0.294 175.866 176.117 0.072 0.000 1.098 148 I CA -0.123 61.172 61.300 -0.009 0.000 1.277 148 I CB 0.285 38.313 38.000 0.048 0.000 1.434 148 I HN 0.558 nan 8.210 nan 0.000 0.498 149 D N 4.973 125.452 120.400 0.132 0.000 2.339 149 D HA 0.107 4.747 4.640 -0.001 0.000 0.241 149 D C 0.863 177.203 176.300 0.067 0.000 1.183 149 D CA 0.087 54.201 54.000 0.190 0.000 0.859 149 D CB 1.312 42.197 40.800 0.142 0.000 1.067 149 D HN 0.408 nan 8.370 nan 0.000 0.484 150 T N 2.114 116.720 114.554 0.086 0.000 2.976 150 T HA -0.035 4.314 4.350 -0.001 0.000 0.257 150 T C 0.712 175.426 174.700 0.023 0.000 1.051 150 T CA 0.537 62.663 62.100 0.043 0.000 1.141 150 T CB 0.212 69.124 68.868 0.074 0.000 0.881 150 T HN 0.406 nan 8.240 nan 0.000 0.461 151 D N 0.471 120.912 120.400 0.069 0.000 2.350 151 D HA 0.218 4.857 4.640 -0.001 0.000 0.213 151 D C 1.364 177.698 176.300 0.057 0.000 1.031 151 D CA 0.420 54.462 54.000 0.070 0.000 0.861 151 D CB 0.037 40.898 40.800 0.103 0.000 0.926 151 D HN 0.446 nan 8.370 nan 0.000 0.520 152 G N 1.717 110.545 108.800 0.046 0.000 2.256 152 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.272 152 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.272 152 G C 0.706 175.663 174.900 0.095 0.000 1.076 152 G CA 0.728 45.853 45.100 0.042 0.000 0.882 152 G HN 0.356 nan 8.290 nan 0.000 0.497 153 T N -2.589 112.054 114.554 0.149 0.000 3.174 153 T HA 0.477 4.826 4.350 -0.001 0.000 0.269 153 T C 0.481 175.304 174.700 0.205 0.000 1.017 153 T CA -0.383 61.806 62.100 0.150 0.000 0.899 153 T CB 0.305 69.263 68.868 0.150 0.000 1.077 153 T HN 0.691 nan 8.240 nan 0.000 0.552 154 F N 3.570 123.535 119.950 0.026 0.000 2.495 154 F HA 0.491 5.017 4.527 -0.001 0.000 0.365 154 F C 0.233 176.055 175.800 0.037 0.000 1.090 154 F CA -1.146 56.813 58.000 -0.069 0.000 1.235 154 F CB 0.472 39.244 39.000 -0.380 0.000 1.119 154 F HN -0.081 nan 8.300 nan 0.000 0.562 155 R N 8.242 128.485 120.500 -0.429 0.000 2.412 155 R HA 0.209 4.548 4.340 -0.001 0.000 0.304 155 R C -2.045 173.930 176.300 -0.542 0.000 1.066 155 R CA -1.693 54.170 56.100 -0.394 0.000 0.923 155 R CB 1.173 31.315 30.300 -0.264 0.000 1.156 155 R HN 0.409 nan 8.270 nan 0.000 0.513 156 P HA -0.177 nan 4.420 nan 0.000 0.220 156 P C 0.306 177.493 177.300 -0.188 0.000 1.144 156 P CA 1.266 64.170 63.100 -0.326 0.000 0.800 156 P CB 0.629 32.255 31.700 -0.123 0.000 0.772 157 E N 0.142 120.245 120.200 -0.161 0.000 2.031 157 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 157 E C 2.281 178.818 176.600 -0.106 0.000 0.994 157 E CA 1.005 57.341 56.400 -0.108 0.000 0.800 157 E CB -0.663 28.982 29.700 -0.092 0.000 0.752 157 E HN -0.009 nan 8.360 nan 0.000 0.447 158 R N 0.779 121.191 120.500 -0.146 0.000 2.170 158 R HA -0.115 4.225 4.340 -0.001 0.000 0.242 158 R C 1.765 178.026 176.300 -0.064 0.000 1.145 158 R CA 1.083 57.103 56.100 -0.134 0.000 0.984 158 R CB -0.411 29.726 30.300 -0.272 0.000 0.869 158 R HN 0.211 nan 8.270 nan 0.000 0.455 159 I N -0.400 120.128 120.570 -0.069 0.000 2.235 159 I HA -0.195 3.975 4.170 -0.001 0.000 0.241 159 I C 1.967 178.071 176.117 -0.021 0.000 1.085 159 I CA 0.998 62.285 61.300 -0.022 0.000 1.378 159 I CB -0.846 37.120 38.000 -0.056 0.000 1.076 159 I HN 0.152 nan 8.210 nan 0.000 0.415 160 M N 0.219 119.793 119.600 -0.044 0.000 2.108 160 M HA -0.277 4.202 4.480 -0.001 0.000 0.257 160 M C 2.229 178.510 176.300 -0.033 0.000 1.071 160 M CA 1.721 56.995 55.300 -0.042 0.000 1.093 160 M CB -1.390 31.179 32.600 -0.051 0.000 1.345 160 M HN 0.370 nan 8.290 nan 0.000 0.403 161 Q N -0.161 119.630 119.800 -0.014 0.000 2.050 161 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 161 Q C 2.088 178.163 176.000 0.124 0.000 0.980 161 Q CA 1.473 57.298 55.803 0.037 0.000 0.840 161 Q CB 0.010 28.780 28.738 0.052 0.000 0.898 161 Q HN 0.495 nan 8.270 nan 0.000 0.424 162 M N -0.332 119.322 119.600 0.091 0.000 2.213 162 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 162 M C 2.241 178.589 176.300 0.079 0.000 1.062 162 M CA 1.325 56.689 55.300 0.107 0.000 1.105 162 M CB -0.243 32.398 32.600 0.068 0.000 1.385 162 M HN 0.284 nan 8.290 nan 0.000 0.417 163 A N 0.309 123.143 122.820 0.023 0.000 1.845 163 A HA -0.201 4.119 4.320 -0.001 0.000 0.215 163 A C 1.967 179.529 177.584 -0.036 0.000 1.195 163 A CA 2.022 54.048 52.037 -0.018 0.000 0.616 163 A CB -0.781 18.198 19.000 -0.036 0.000 0.832 163 A HN 0.405 nan 8.150 nan 0.000 0.443 164 E N -0.166 119.990 120.200 -0.074 0.000 2.147 164 E HA -0.244 4.106 4.350 -0.001 0.000 0.199 164 E C 1.796 178.289 176.600 -0.179 0.000 1.005 164 E CA 1.935 58.243 56.400 -0.154 0.000 0.810 164 E CB -0.418 29.138 29.700 -0.240 0.000 0.736 164 E HN 0.744 nan 8.360 nan 0.000 0.460 165 H N -1.452 117.606 119.070 -0.020 0.000 2.470 165 H HA 0.194 4.750 4.556 -0.001 0.000 0.289 165 H C 1.648 176.971 175.328 -0.010 0.000 1.033 165 H CA 1.099 57.141 56.048 -0.009 0.000 1.331 165 H CB 0.044 29.806 29.762 0.001 0.000 1.414 165 H HN 0.302 nan 8.280 nan 0.000 0.545 166 A N 0.108 122.975 122.820 0.078 0.000 2.123 166 A HA 0.230 4.550 4.320 -0.001 0.000 0.214 166 A C 1.847 179.404 177.584 -0.045 0.000 1.152 166 A CA 1.033 53.072 52.037 0.004 0.000 0.728 166 A CB -0.175 18.789 19.000 -0.060 0.000 0.814 166 A HN 0.465 nan 8.150 nan 0.000 0.464 167 G N -0.498 108.277 108.800 -0.042 0.000 2.165 167 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.226 167 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.226 167 G C 0.063 174.919 174.900 -0.073 0.000 1.035 167 G CA 0.272 45.340 45.100 -0.054 0.000 0.744 167 G HN 1.322 nan 8.290 nan 0.000 0.501 168 I N -3.736 116.786 120.570 -0.080 0.000 3.239 168 I HA 0.811 4.980 4.170 -0.001 0.000 0.314 168 I C -0.790 175.285 176.117 -0.070 0.000 1.126 168 I CA -1.540 59.710 61.300 -0.083 0.000 0.973 168 I CB 1.897 39.833 38.000 -0.107 0.000 1.252 168 I HN -0.084 nan 8.210 nan 0.000 0.463 169 D N 1.636 121.996 120.400 -0.066 0.000 2.365 169 D HA 0.347 4.987 4.640 -0.001 0.000 0.237 169 D C 1.214 177.481 176.300 -0.055 0.000 1.190 169 D CA 0.276 54.241 54.000 -0.058 0.000 0.867 169 D CB 1.605 42.373 40.800 -0.054 0.000 1.050 169 D HN 0.746 nan 8.370 nan 0.000 0.491 170 G N 3.017 111.786 108.800 -0.051 0.000 2.442 170 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.219 170 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.219 170 G C 1.325 176.199 174.900 -0.042 0.000 1.141 170 G CA 0.641 45.715 45.100 -0.044 0.000 0.763 170 G HN 0.494 nan 8.290 nan 0.000 0.554 171 Q N 0.377 120.150 119.800 -0.045 0.000 2.224 171 Q HA -0.024 4.315 4.340 -0.001 0.000 0.203 171 Q C 2.453 178.421 176.000 -0.052 0.000 0.970 171 Q CA 1.797 57.573 55.803 -0.045 0.000 0.865 171 Q CB -0.640 28.073 28.738 -0.043 0.000 0.922 171 Q HN 0.392 nan 8.270 nan 0.000 0.445 172 T N -0.804 113.717 114.554 -0.054 0.000 2.904 172 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 172 T C 1.638 176.298 174.700 -0.067 0.000 1.059 172 T CA 1.135 63.197 62.100 -0.062 0.000 1.137 172 T CB -0.057 68.775 68.868 -0.060 0.000 0.879 172 T HN 0.098 nan 8.240 nan 0.000 0.467 173 V N 1.223 121.105 119.914 -0.053 0.000 2.323 173 V HA -0.038 4.081 4.120 -0.001 0.000 0.244 173 V C 2.364 178.428 176.094 -0.051 0.000 1.041 173 V CA 1.002 63.277 62.300 -0.042 0.000 1.025 173 V CB -0.614 31.200 31.823 -0.015 0.000 0.656 173 V HN 0.302 nan 8.190 nan 0.000 0.451 174 L N 0.408 121.608 121.223 -0.038 0.000 2.127 174 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 174 L C 1.961 178.764 176.870 -0.113 0.000 1.089 174 L CA 1.831 56.648 54.840 -0.038 0.000 0.757 174 L CB -1.028 41.018 42.059 -0.022 0.000 0.899 174 L HN 0.345 nan 8.230 nan 0.000 0.434 175 D N -1.148 119.179 120.400 -0.121 0.000 2.277 175 D HA -0.059 4.581 4.640 -0.001 0.000 0.208 175 D C 1.054 177.200 176.300 -0.257 0.000 0.962 175 D CA 0.715 54.616 54.000 -0.164 0.000 0.865 175 D CB -0.110 40.623 40.800 -0.112 0.000 0.939 175 D HN 0.341 nan 8.370 nan 0.000 0.510 176 N N -0.915 117.648 118.700 -0.228 0.000 2.328 176 N HA 0.126 4.865 4.740 -0.001 0.000 0.247 176 N C -1.022 174.306 175.510 -0.303 0.000 1.165 176 N CA 0.060 52.950 53.050 -0.268 0.000 0.873 176 N CB 1.140 39.543 38.487 -0.140 0.000 1.125 176 N HN -0.190 nan 8.380 nan 0.000 0.513 177 T N 0.361 114.690 114.554 -0.374 0.000 2.881 177 T HA 0.376 4.725 4.350 -0.001 0.000 0.291 177 T C -0.848 173.602 174.700 -0.416 0.000 0.990 177 T CA -0.470 61.464 62.100 -0.275 0.000 0.976 177 T CB 0.620 69.428 68.868 -0.100 0.000 0.970 177 T HN -0.051 nan 8.240 nan 0.000 0.438 178 F N 2.323 122.198 119.950 -0.124 0.000 2.405 178 F HA 0.532 5.058 4.527 -0.001 0.000 0.355 178 F C 0.292 175.936 175.800 -0.260 0.000 1.121 178 F CA -0.886 57.011 58.000 -0.171 0.000 1.112 178 F CB 1.026 39.945 39.000 -0.136 0.000 1.126 178 F HN 0.167 nan 8.300 nan 0.000 0.481 179 V N 3.329 123.116 119.914 -0.212 0.000 2.417 179 V HA 0.762 4.881 4.120 -0.001 0.000 0.291 179 V C -0.182 175.713 176.094 -0.332 0.000 1.024 179 V CA -0.840 61.221 62.300 -0.399 0.000 0.861 179 V CB 1.446 32.786 31.823 -0.805 0.000 0.985 179 V HN 0.848 nan 8.190 nan 0.000 0.436 180 A N 4.492 127.070 122.820 -0.404 0.000 2.319 180 A HA 0.801 5.120 4.320 -0.001 0.000 0.310 180 A C -0.368 176.947 177.584 -0.448 0.000 1.152 180 A CA -0.782 50.822 52.037 -0.721 0.000 0.783 180 A CB 0.971 19.055 19.000 -1.527 0.000 1.184 180 A HN 0.725 nan 8.150 nan 0.000 0.474 181 R N 2.387 122.737 120.500 -0.251 0.000 2.220 181 R HA 0.579 4.918 4.340 -0.001 0.000 0.340 181 R C -0.066 176.241 176.300 0.012 0.000 1.076 181 R CA 0.269 56.285 56.100 -0.140 0.000 0.920 181 R CB 0.160 30.371 30.300 -0.149 0.000 1.062 181 R HN 0.834 nan 8.270 nan 0.000 0.469 182 A N 4.128 126.966 122.820 0.030 0.000 2.306 182 A HA 0.388 4.707 4.320 -0.001 0.000 0.314 182 A C -0.718 176.777 177.584 -0.148 0.000 1.164 182 A CA -0.471 51.656 52.037 0.150 0.000 0.822 182 A CB 0.416 19.542 19.000 0.210 0.000 1.130 182 A HN 0.888 nan 8.150 nan 0.000 0.496 183 Y N 0.914 121.258 120.300 0.075 0.000 2.481 183 Y HA 0.180 4.729 4.550 -0.001 0.000 0.247 183 Y C 0.865 176.754 175.900 -0.019 0.000 1.151 183 Y CA 0.338 58.456 58.100 0.031 0.000 1.238 183 Y CB 0.433 38.907 38.460 0.022 0.000 1.179 183 Y HN 0.881 nan 8.280 nan 0.000 0.524 184 N N -2.469 116.268 118.700 0.062 0.000 3.227 184 N HA 0.046 4.786 4.740 -0.001 0.000 0.241 184 N C 0.293 175.713 175.510 -0.151 0.000 1.480 184 N CA 0.194 53.211 53.050 -0.055 0.000 0.886 184 N CB 1.004 39.455 38.487 -0.061 0.000 1.406 184 N HN -0.091 nan 8.380 nan 0.000 0.514 185 S N -0.522 114.997 115.700 -0.302 0.000 2.419 185 S HA -0.179 4.291 4.470 -0.001 0.000 0.235 185 S C 0.770 175.190 174.600 -0.300 0.000 1.019 185 S CA 1.429 59.335 58.200 -0.489 0.000 0.982 185 S CB -0.424 62.190 63.200 -0.977 0.000 0.789 185 S HN 0.543 nan 8.310 nan 0.000 0.490 186 D N 1.621 121.898 120.400 -0.204 0.000 2.103 186 D HA 0.019 4.658 4.640 -0.001 0.000 0.199 186 D C 2.081 178.272 176.300 -0.182 0.000 0.978 186 D CA 1.311 55.220 54.000 -0.152 0.000 0.829 186 D CB -0.311 40.420 40.800 -0.115 0.000 0.981 186 D HN 0.453 nan 8.370 nan 0.000 0.464 187 M N 0.588 120.075 119.600 -0.189 0.000 2.132 187 M HA -0.171 4.308 4.480 -0.001 0.000 0.263 187 M C 2.407 178.562 176.300 -0.241 0.000 1.065 187 M CA 1.170 56.280 55.300 -0.317 0.000 1.122 187 M CB -0.300 32.185 32.600 -0.191 0.000 1.365 187 M HN -0.022 nan 8.290 nan 0.000 0.411 188 Q N 0.961 120.713 119.800 -0.079 0.000 2.030 188 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 188 Q C 2.002 177.971 176.000 -0.052 0.000 0.986 188 Q CA 1.941 57.751 55.803 0.012 0.000 0.843 188 Q CB -0.108 28.589 28.738 -0.069 0.000 0.904 188 Q HN 0.499 nan 8.270 nan 0.000 0.420 189 M N -0.143 119.326 119.600 -0.218 0.000 2.117 189 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 189 M C 2.240 178.541 176.300 0.000 0.000 1.065 189 M CA 0.943 56.133 55.300 -0.184 0.000 1.114 189 M CB -0.271 32.239 32.600 -0.151 0.000 1.361 189 M HN 0.323 nan 8.290 nan 0.000 0.408 190 L N 0.116 121.293 121.223 -0.076 0.000 2.017 190 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 190 L C 2.073 178.942 176.870 -0.002 0.000 1.073 190 L CA 1.930 56.718 54.840 -0.086 0.000 0.745 190 L CB -0.832 41.097 42.059 -0.217 0.000 0.894 190 L HN 0.158 nan 8.230 nan 0.000 0.432 191 F N -0.504 119.453 119.950 0.011 0.000 2.120 191 F HA -0.338 4.189 4.527 -0.001 0.000 0.300 191 F C 2.475 178.293 175.800 0.029 0.000 1.095 191 F CA 0.942 58.948 58.000 0.011 0.000 1.249 191 F CB -0.567 38.440 39.000 0.012 0.000 0.995 191 F HN 0.267 nan 8.300 nan 0.000 0.480 192 A N 0.326 123.313 122.820 0.279 0.000 1.865 192 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 192 A C 1.947 179.628 177.584 0.162 0.000 1.191 192 A CA 2.076 54.251 52.037 0.230 0.000 0.623 192 A CB -0.893 18.320 19.000 0.355 0.000 0.826 192 A HN 0.472 nan 8.150 nan 0.000 0.444 193 E N -0.241 120.043 120.200 0.141 0.000 2.204 193 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 193 E C 1.635 178.276 176.600 0.069 0.000 0.990 193 E CA 1.103 57.560 56.400 0.096 0.000 0.821 193 E CB -0.140 29.602 29.700 0.070 0.000 0.750 193 E HN 0.562 nan 8.360 nan 0.000 0.477 194 K N 0.445 120.891 120.400 0.076 0.000 2.525 194 K HA 0.041 4.360 4.320 -0.001 0.000 0.192 194 K C 1.750 178.350 176.600 -0.000 0.000 1.029 194 K CA 0.179 56.493 56.287 0.044 0.000 1.029 194 K CB 0.149 32.700 32.500 0.085 0.000 0.814 194 K HN 0.173 nan 8.250 nan 0.000 0.503 195 I N 1.031 121.608 120.570 0.011 0.000 2.315 195 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 195 I C 2.292 178.340 176.117 -0.114 0.000 1.117 195 I CA 1.203 62.469 61.300 -0.056 0.000 1.404 195 I CB -0.125 37.873 38.000 -0.004 0.000 1.071 195 I HN 0.252 nan 8.210 nan 0.000 0.419 196 E N 0.862 121.039 120.200 -0.037 0.000 2.219 196 E HA -0.272 4.078 4.350 -0.001 0.000 0.198 196 E C 1.501 178.020 176.600 -0.135 0.000 0.998 196 E CA 1.340 57.701 56.400 -0.064 0.000 0.818 196 E CB 0.094 29.852 29.700 0.096 0.000 0.741 196 E HN 0.450 nan 8.360 nan 0.000 0.477 197 D N 0.117 120.452 120.400 -0.107 0.000 2.117 197 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 197 D C 2.041 178.243 176.300 -0.163 0.000 0.982 197 D CA 0.725 54.658 54.000 -0.112 0.000 0.828 197 D CB -0.178 40.573 40.800 -0.082 0.000 0.967 197 D HN 0.261 nan 8.370 nan 0.000 0.464 198 L N 0.645 121.731 121.223 -0.228 0.000 2.191 198 L HA -0.093 4.246 4.340 -0.001 0.000 0.212 198 L C 2.417 179.140 176.870 -0.246 0.000 1.103 198 L CA 0.637 55.295 54.840 -0.303 0.000 0.769 198 L CB -0.336 41.421 42.059 -0.505 0.000 0.908 198 L HN 0.038 nan 8.230 nan 0.000 0.438 199 I N 0.071 120.474 120.570 -0.279 0.000 2.439 199 I HA -0.251 3.919 4.170 -0.001 0.000 0.251 199 I C 2.624 178.616 176.117 -0.209 0.000 1.139 199 I CA 1.052 62.167 61.300 -0.308 0.000 1.438 199 I CB -0.266 37.375 38.000 -0.598 0.000 1.085 199 I HN 0.426 nan 8.210 nan 0.000 0.427 200 Q N 1.324 121.023 119.800 -0.168 0.000 2.435 200 Q HA -0.090 4.249 4.340 -0.001 0.000 0.207 200 Q C 1.210 177.163 176.000 -0.078 0.000 0.956 200 Q CA 0.887 56.630 55.803 -0.099 0.000 0.917 200 Q CB -0.119 28.577 28.738 -0.069 0.000 0.997 200 Q HN 0.517 nan 8.270 nan 0.000 0.497 201 E N 0.406 120.550 120.200 -0.094 0.000 2.479 201 E HA 0.124 4.473 4.350 -0.001 0.000 0.193 201 E C 0.179 176.748 176.600 -0.053 0.000 1.049 201 E CA 0.220 56.580 56.400 -0.067 0.000 0.870 201 E CB 0.513 30.166 29.700 -0.078 0.000 0.944 201 E HN 0.606 nan 8.360 nan 0.000 0.492 202 G N 2.268 111.028 108.800 -0.065 0.000 2.203 202 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.231 202 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.231 202 G C -0.487 174.391 174.900 -0.037 0.000 1.058 202 G CA -0.529 44.541 45.100 -0.049 0.000 0.781 202 G HN 0.142 nan 8.290 nan 0.000 0.496 203 N N 0.530 119.196 118.700 -0.057 0.000 2.476 203 N HA 0.225 4.964 4.740 -0.001 0.000 0.257 203 N C -0.274 175.209 175.510 -0.045 0.000 0.970 203 N CA -0.648 52.395 53.050 -0.011 0.000 0.938 203 N CB 1.189 39.678 38.487 0.002 0.000 1.144 203 N HN 0.235 nan 8.380 nan 0.000 0.500 204 N N 3.585 122.270 118.700 -0.024 0.000 3.027 204 N HA 0.025 4.764 4.740 -0.001 0.000 0.309 204 N C -0.318 175.183 175.510 -0.015 0.000 1.222 204 N CA -0.154 52.870 53.050 -0.043 0.000 1.187 204 N CB -0.220 38.234 38.487 -0.054 0.000 1.458 204 N HN 0.436 nan 8.380 nan 0.000 0.535 205 I N 1.997 122.551 120.570 -0.026 0.000 2.587 205 I HA -0.026 4.143 4.170 -0.001 0.000 0.284 205 I C 1.237 177.395 176.117 0.067 0.000 1.134 205 I CA 0.473 61.785 61.300 0.021 0.000 1.410 205 I CB 0.722 38.699 38.000 -0.039 0.000 1.392 205 I HN 0.361 nan 8.210 nan 0.000 0.545 206 K N 4.858 125.333 120.400 0.124 0.000 2.450 206 K HA 0.271 4.590 4.320 -0.001 0.000 0.206 206 K C -0.419 176.377 176.600 0.326 0.000 1.148 206 K CA -0.123 56.322 56.287 0.262 0.000 1.014 206 K CB 0.970 33.576 32.500 0.178 0.000 0.966 206 K HN 0.415 nan 8.250 nan 0.000 0.566 207 L N 0.782 122.123 121.223 0.197 0.000 2.438 207 L HA 0.461 4.800 4.340 -0.001 0.000 0.270 207 L C -1.492 175.430 176.870 0.086 0.000 0.972 207 L CA -0.775 54.154 54.840 0.148 0.000 0.831 207 L CB 2.092 44.239 42.059 0.148 0.000 1.273 207 L HN -0.271 nan 8.230 nan 0.000 0.405 208 V N 5.432 125.376 119.914 0.049 0.000 2.540 208 V HA 0.710 4.829 4.120 -0.001 0.000 0.302 208 V C -0.659 175.411 176.094 -0.041 0.000 1.035 208 V CA -0.622 61.687 62.300 0.015 0.000 0.873 208 V CB 2.103 33.944 31.823 0.031 0.000 0.992 208 V HN 0.563 nan 8.190 nan 0.000 0.428 209 V N 5.596 125.437 119.914 -0.122 0.000 2.656 209 V HA 0.571 4.690 4.120 -0.001 0.000 0.307 209 V C -0.756 175.194 176.094 -0.241 0.000 1.051 209 V CA -0.521 61.623 62.300 -0.260 0.000 0.893 209 V CB 2.147 33.601 31.823 -0.615 0.000 0.999 209 V HN 0.620 nan 8.190 nan 0.000 0.426 210 I N 3.553 124.035 120.570 -0.147 0.000 2.493 210 I HA 0.432 4.601 4.170 -0.001 0.000 0.279 210 I C -0.958 175.140 176.117 -0.032 0.000 1.045 210 I CA -0.268 61.010 61.300 -0.037 0.000 1.106 210 I CB 1.357 39.405 38.000 0.079 0.000 1.216 210 I HN 0.654 nan 8.210 nan 0.000 0.459 211 D N 4.110 124.482 120.400 -0.046 0.000 2.421 211 D HA 0.321 4.960 4.640 -0.001 0.000 0.254 211 D C -0.531 175.832 176.300 0.105 0.000 1.238 211 D CA 0.100 54.123 54.000 0.038 0.000 0.919 211 D CB 1.422 42.243 40.800 0.035 0.000 1.152 211 D HN 0.387 nan 8.370 nan 0.000 0.552 212 S N 2.598 118.360 115.700 0.104 0.000 2.722 212 S HA 0.389 4.859 4.470 -0.001 0.000 0.292 212 S C 0.671 175.348 174.600 0.128 0.000 1.135 212 S CA -0.688 57.575 58.200 0.104 0.000 1.003 212 S CB 1.146 64.406 63.200 0.101 0.000 1.067 212 S HN 0.469 nan 8.310 nan 0.000 0.546 213 L N 2.502 123.804 121.223 0.132 0.000 2.253 213 L HA 0.251 4.591 4.340 -0.001 0.000 0.205 213 L C 2.047 179.037 176.870 0.199 0.000 1.078 213 L CA 2.045 56.985 54.840 0.166 0.000 0.805 213 L CB -0.430 41.680 42.059 0.084 0.000 0.963 213 L HN 0.905 nan 8.230 nan 0.000 0.459 214 T N -4.811 109.823 114.554 0.134 0.000 3.054 214 T HA 0.191 4.541 4.350 -0.001 0.000 0.255 214 T C 1.642 176.471 174.700 0.215 0.000 1.035 214 T CA 0.499 62.692 62.100 0.155 0.000 0.941 214 T CB 0.016 68.912 68.868 0.047 0.000 1.026 214 T HN 0.146 nan 8.240 nan 0.000 0.533 215 S N 2.688 118.495 115.700 0.178 0.000 2.335 215 S HA -0.108 4.362 4.470 -0.001 0.000 0.216 215 S C 2.545 177.223 174.600 0.129 0.000 1.032 215 S CA 1.947 60.230 58.200 0.139 0.000 1.000 215 S CB -0.836 62.428 63.200 0.107 0.000 0.928 215 S HN 0.878 nan 8.310 nan 0.000 0.434 216 T N 0.607 115.209 114.554 0.080 0.000 2.699 216 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 216 T C 1.553 176.225 174.700 -0.048 0.000 1.036 216 T CA 1.437 63.516 62.100 -0.034 0.000 1.147 216 T CB -0.932 67.841 68.868 -0.158 0.000 0.862 216 T HN 0.267 nan 8.240 nan 0.000 0.446 217 F N 1.912 121.927 119.950 0.108 0.000 2.069 217 F HA 0.071 4.597 4.527 -0.001 0.000 0.298 217 F C 3.042 178.965 175.800 0.206 0.000 1.113 217 F CA 1.535 59.664 58.000 0.215 0.000 1.214 217 F CB -0.380 38.720 39.000 0.166 0.000 0.978 217 F HN 0.021 nan 8.300 nan 0.000 0.474 218 R N 0.063 120.759 120.500 0.327 0.000 2.117 218 R HA -0.229 4.110 4.340 -0.001 0.000 0.243 218 R C 2.094 178.484 176.300 0.150 0.000 1.143 218 R CA 1.691 57.924 56.100 0.222 0.000 0.968 218 R CB -0.783 29.619 30.300 0.170 0.000 0.863 218 R HN 0.439 nan 8.270 nan 0.000 0.444 219 N N 0.786 119.545 118.700 0.098 0.000 2.171 219 N HA -0.162 4.577 4.740 -0.001 0.000 0.184 219 N C 1.229 176.716 175.510 -0.038 0.000 1.021 219 N CA 0.991 54.062 53.050 0.036 0.000 0.854 219 N CB 0.188 38.688 38.487 0.022 0.000 0.994 219 N HN 0.319 nan 8.380 nan 0.000 0.426 220 E N -0.980 119.149 120.200 -0.118 0.000 2.216 220 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 220 E C 0.002 176.267 176.600 -0.559 0.000 0.988 220 E CA 0.740 56.910 56.400 -0.384 0.000 0.834 220 E CB 0.200 29.546 29.700 -0.590 0.000 0.772 220 E HN 0.493 nan 8.360 nan 0.000 0.479 221 Y N -0.146 120.194 120.300 0.067 0.000 2.672 221 Y HA 0.093 4.642 4.550 -0.001 0.000 0.272 221 Y C 1.540 177.486 175.900 0.077 0.000 1.055 221 Y CA -0.266 57.883 58.100 0.081 0.000 1.151 221 Y CB 0.006 38.541 38.460 0.125 0.000 1.190 221 Y HN 0.024 nan 8.280 nan 0.000 0.574 222 T N -2.975 111.662 114.554 0.139 0.000 2.737 222 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 222 T C 1.570 176.338 174.700 0.112 0.000 1.040 222 T CA 0.929 63.098 62.100 0.115 0.000 1.142 222 T CB -0.574 68.338 68.868 0.074 0.000 0.861 222 T HN 0.497 nan 8.240 nan 0.000 0.456 223 G N 1.801 110.667 108.800 0.110 0.000 2.209 223 G HA2 0.148 4.107 3.960 -0.001 0.000 0.271 223 G HA3 0.148 4.107 3.960 -0.001 0.000 0.271 223 G C 0.618 175.586 174.900 0.113 0.000 1.111 223 G CA -0.659 44.501 45.100 0.099 0.000 1.092 223 G HN 0.532 nan 8.290 nan 0.000 0.416 224 R N 2.502 123.053 120.500 0.086 0.000 2.340 224 R HA 0.047 4.386 4.340 -0.001 0.000 0.215 224 R C 1.893 178.229 176.300 0.060 0.000 1.017 224 R CA 0.477 56.622 56.100 0.075 0.000 1.111 224 R CB 0.456 30.794 30.300 0.062 0.000 1.049 224 R HN 0.538 nan 8.270 nan 0.000 0.490 225 G N 1.519 110.358 108.800 0.064 0.000 2.784 225 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.208 225 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.208 225 G C 0.985 175.918 174.900 0.055 0.000 1.120 225 G CA -0.287 44.843 45.100 0.051 0.000 0.774 225 G HN 0.254 nan 8.290 nan 0.000 0.528 226 K N 1.225 121.673 120.400 0.080 0.000 2.576 226 K HA 0.365 4.685 4.320 -0.001 0.000 0.209 226 K C 1.421 178.056 176.600 0.058 0.000 1.049 226 K CA -0.512 55.828 56.287 0.087 0.000 1.140 226 K CB 0.289 32.876 32.500 0.146 0.000 0.871 226 K HN 0.085 nan 8.250 nan 0.000 0.479 227 L N 1.214 122.460 121.223 0.038 0.000 2.081 227 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 227 L C 2.055 178.892 176.870 -0.055 0.000 1.080 227 L CA 2.296 57.136 54.840 -0.000 0.000 0.754 227 L CB -1.121 40.947 42.059 0.016 0.000 0.893 227 L HN 0.463 nan 8.230 nan 0.000 0.433 228 A N 0.365 123.164 122.820 -0.035 0.000 1.837 228 A HA -0.337 3.982 4.320 -0.001 0.000 0.216 228 A C 2.191 179.724 177.584 -0.084 0.000 1.210 228 A CA 2.176 54.187 52.037 -0.045 0.000 0.632 228 A CB -1.139 17.850 19.000 -0.019 0.000 0.843 228 A HN 0.629 nan 8.150 nan 0.000 0.448 229 E N -0.314 119.838 120.200 -0.079 0.000 2.136 229 E HA -0.333 4.016 4.350 -0.001 0.000 0.202 229 E C 2.226 178.671 176.600 -0.259 0.000 1.019 229 E CA 1.899 58.236 56.400 -0.106 0.000 0.819 229 E CB -0.226 29.452 29.700 -0.037 0.000 0.739 229 E HN 0.609 nan 8.360 nan 0.000 0.458 230 R N -0.120 120.099 120.500 -0.468 0.000 2.082 230 R HA -0.179 4.161 4.340 -0.001 0.000 0.228 230 R C 2.490 178.612 176.300 -0.296 0.000 1.140 230 R CA 1.803 57.501 56.100 -0.671 0.000 0.920 230 R CB -0.302 29.620 30.300 -0.631 0.000 0.828 230 R HN 0.186 nan 8.270 nan 0.000 0.430 231 Q N 0.598 120.274 119.800 -0.206 0.000 2.268 231 Q HA -0.239 4.100 4.340 -0.001 0.000 0.210 231 Q C 2.037 177.962 176.000 -0.125 0.000 0.988 231 Q CA 1.833 57.544 55.803 -0.154 0.000 0.883 231 Q CB -0.176 28.509 28.738 -0.087 0.000 0.911 231 Q HN 0.607 nan 8.270 nan 0.000 0.430 232 Q N 0.063 119.801 119.800 -0.102 0.000 2.020 232 Q HA -0.098 4.242 4.340 -0.001 0.000 0.198 232 Q C 2.127 178.108 176.000 -0.032 0.000 0.974 232 Q CA 0.954 56.725 55.803 -0.054 0.000 0.829 232 Q CB -0.152 28.563 28.738 -0.038 0.000 0.894 232 Q HN 0.233 nan 8.270 nan 0.000 0.433 233 K N 0.602 120.991 120.400 -0.018 0.000 2.044 233 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 233 K C 2.070 178.730 176.600 0.099 0.000 1.049 233 K CA 1.113 57.464 56.287 0.108 0.000 0.927 233 K CB -0.130 32.509 32.500 0.231 0.000 0.713 233 K HN 0.073 nan 8.250 nan 0.000 0.443 234 L N 0.308 121.405 121.223 -0.209 0.000 2.093 234 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 234 L C 2.016 178.783 176.870 -0.170 0.000 1.085 234 L CA 2.126 56.642 54.840 -0.541 0.000 0.755 234 L CB -0.923 40.536 42.059 -1.000 0.000 0.904 234 L HN 0.227 nan 8.230 nan 0.000 0.435 235 G N -1.031 107.707 108.800 -0.104 0.000 2.421 235 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 235 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 235 G C 1.834 176.737 174.900 0.005 0.000 1.143 235 G CA 0.592 45.670 45.100 -0.038 0.000 0.784 235 G HN 0.388 nan 8.290 nan 0.000 0.541 236 R N -0.612 119.909 120.500 0.035 0.000 2.115 236 R HA -0.015 4.325 4.340 -0.001 0.000 0.226 236 R C 2.145 178.516 176.300 0.118 0.000 1.100 236 R CA 1.123 57.262 56.100 0.065 0.000 0.980 236 R CB -0.477 29.866 30.300 0.072 0.000 0.875 236 R HN 0.609 nan 8.270 nan 0.000 0.445 237 H N -0.440 118.653 119.070 0.038 0.000 2.326 237 H HA -0.113 4.442 4.556 -0.001 0.000 0.301 237 H C 1.659 177.011 175.328 0.040 0.000 1.081 237 H CA 1.542 57.630 56.048 0.067 0.000 1.334 237 H CB 0.247 30.082 29.762 0.122 0.000 1.385 237 H HN 0.130 nan 8.280 nan 0.000 0.504 238 M N 0.790 120.342 119.600 -0.080 0.000 2.117 238 M HA -0.105 4.375 4.480 -0.001 0.000 0.262 238 M C 2.788 179.045 176.300 -0.073 0.000 1.065 238 M CA 1.252 56.473 55.300 -0.131 0.000 1.114 238 M CB -1.406 31.164 32.600 -0.049 0.000 1.361 238 M HN 0.391 nan 8.290 nan 0.000 0.408 239 A N -0.112 122.693 122.820 -0.026 0.000 1.908 239 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 239 A C 2.401 179.976 177.584 -0.014 0.000 1.181 239 A CA 2.442 54.470 52.037 -0.015 0.000 0.627 239 A CB -1.215 17.787 19.000 0.002 0.000 0.818 239 A HN 0.491 nan 8.150 nan 0.000 0.445 240 T N 0.283 114.839 114.554 0.003 0.000 2.746 240 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 240 T C 1.806 176.502 174.700 -0.006 0.000 1.039 240 T CA 1.386 63.498 62.100 0.020 0.000 1.142 240 T CB -0.363 68.553 68.868 0.080 0.000 0.866 240 T HN 0.379 nan 8.240 nan 0.000 0.444 241 L N 0.688 121.871 121.223 -0.067 0.000 2.046 241 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 241 L C 2.395 179.244 176.870 -0.035 0.000 1.077 241 L CA 1.489 56.286 54.840 -0.073 0.000 0.747 241 L CB -0.640 41.317 42.059 -0.170 0.000 0.896 241 L HN 0.308 nan 8.230 nan 0.000 0.432 242 N N -0.075 118.601 118.700 -0.041 0.000 2.062 242 N HA -0.211 4.529 4.740 -0.001 0.000 0.191 242 N C 1.807 177.295 175.510 -0.037 0.000 1.042 242 N CA 1.165 54.196 53.050 -0.032 0.000 0.845 242 N CB -0.069 38.399 38.487 -0.033 0.000 1.024 242 N HN 0.147 nan 8.380 nan 0.000 0.424 243 K N 0.514 120.888 120.400 -0.044 0.000 2.089 243 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 243 K C 1.901 178.437 176.600 -0.106 0.000 1.048 243 K CA 1.104 57.348 56.287 -0.072 0.000 0.926 243 K CB -0.271 32.193 32.500 -0.060 0.000 0.714 243 K HN 0.071 nan 8.250 nan 0.000 0.448 244 L N 0.662 121.859 121.223 -0.043 0.000 2.079 244 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 244 L C 2.130 179.038 176.870 0.064 0.000 1.081 244 L CA 2.151 57.012 54.840 0.035 0.000 0.752 244 L CB -0.658 41.473 42.059 0.121 0.000 0.896 244 L HN 0.250 nan 8.230 nan 0.000 0.433 245 A N -1.422 121.414 122.820 0.025 0.000 1.970 245 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 245 A C 1.903 179.485 177.584 -0.002 0.000 1.170 245 A CA 1.416 53.470 52.037 0.028 0.000 0.645 245 A CB -0.492 18.506 19.000 -0.003 0.000 0.816 245 A HN 0.496 nan 8.150 nan 0.000 0.447 246 D N 0.036 120.406 120.400 -0.050 0.000 2.107 246 D HA -0.064 4.576 4.640 -0.001 0.000 0.204 246 D C 1.743 177.982 176.300 -0.102 0.000 0.978 246 D CA 0.943 54.904 54.000 -0.064 0.000 0.852 246 D CB -0.521 40.236 40.800 -0.073 0.000 1.008 246 D HN 0.230 nan 8.370 nan 0.000 0.458 247 L N -0.162 120.918 121.223 -0.238 0.000 2.187 247 L HA -0.109 4.231 4.340 -0.001 0.000 0.213 247 L C 1.551 178.195 176.870 -0.376 0.000 1.100 247 L CA 1.355 55.956 54.840 -0.398 0.000 0.765 247 L CB -0.484 41.165 42.059 -0.684 0.000 0.904 247 L HN 0.037 nan 8.230 nan 0.000 0.437 248 F N -1.755 118.213 119.950 0.031 0.000 2.708 248 F HA 0.241 4.767 4.527 -0.001 0.000 0.300 248 F C 0.927 176.778 175.800 0.085 0.000 1.118 248 F CA -0.787 57.240 58.000 0.045 0.000 1.307 248 F CB -0.230 38.791 39.000 0.036 0.000 0.986 248 F HN -0.017 nan 8.300 nan 0.000 0.522 249 N N 2.223 121.045 118.700 0.204 0.000 2.722 249 N HA -0.252 4.487 4.740 -0.001 0.000 0.274 249 N C -0.813 174.896 175.510 0.332 0.000 0.987 249 N CA 0.753 53.928 53.050 0.208 0.000 0.817 249 N CB -0.939 37.691 38.487 0.238 0.000 0.921 249 N HN 0.468 nan 8.380 nan 0.000 0.565 250 C N -1.471 117.950 119.300 0.201 0.000 2.797 250 C HA 0.741 5.200 4.460 -0.001 0.000 0.306 250 C C 0.393 175.368 174.990 -0.025 0.000 1.207 250 C CA -1.226 57.923 59.018 0.218 0.000 1.507 250 C CB 1.168 29.074 27.740 0.277 0.000 2.028 250 C HN 0.160 nan 8.230 nan 0.000 0.475 251 V N 3.245 123.072 119.914 -0.145 0.000 2.479 251 V HA 0.349 4.468 4.120 -0.001 0.000 0.281 251 V C 0.309 176.373 176.094 -0.050 0.000 1.031 251 V CA 0.315 62.489 62.300 -0.209 0.000 1.038 251 V CB 0.917 32.569 31.823 -0.285 0.000 0.981 251 V HN 0.776 nan 8.190 nan 0.000 0.478 252 V N 7.249 127.136 119.914 -0.045 0.000 2.448 252 V HA 0.521 4.640 4.120 -0.001 0.000 0.295 252 V C -0.114 175.984 176.094 0.007 0.000 1.025 252 V CA -0.502 61.794 62.300 -0.006 0.000 0.859 252 V CB 1.673 33.495 31.823 -0.001 0.000 0.988 252 V HN 0.615 nan 8.190 nan 0.000 0.431 253 L N 5.665 126.899 121.223 0.018 0.000 2.354 253 L HA 0.898 5.237 4.340 -0.001 0.000 0.269 253 L C -0.633 176.271 176.870 0.056 0.000 1.005 253 L CA -0.992 53.889 54.840 0.068 0.000 0.819 253 L CB 2.153 44.260 42.059 0.080 0.000 1.311 253 L HN 0.574 nan 8.230 nan 0.000 0.423 254 V N -1.320 118.667 119.914 0.121 0.000 2.971 254 V HA 0.822 4.941 4.120 -0.001 0.000 0.309 254 V C -0.370 175.829 176.094 0.175 0.000 1.130 254 V CA -0.487 61.877 62.300 0.107 0.000 0.964 254 V CB 1.900 33.779 31.823 0.095 0.000 1.029 254 V HN 0.855 nan 8.190 nan 0.000 0.427 255 T N 0.317 114.955 114.554 0.141 0.000 2.885 255 T HA 0.751 5.100 4.350 -0.001 0.000 0.285 255 T C -0.661 174.125 174.700 0.145 0.000 1.019 255 T CA -0.445 61.754 62.100 0.165 0.000 1.010 255 T CB 1.589 70.530 68.868 0.122 0.000 1.022 255 T HN 1.283 nan 8.240 nan 0.000 0.466 256 N N 1.355 120.148 118.700 0.155 0.000 2.549 256 N HA 0.171 4.910 4.740 -0.001 0.000 0.290 256 N C -1.074 174.495 175.510 0.099 0.000 1.122 256 N CA -0.449 52.685 53.050 0.140 0.000 0.885 256 N CB 2.027 40.641 38.487 0.212 0.000 1.455 256 N HN 0.820 nan 8.380 nan 0.000 0.521 257 Q N 2.604 122.421 119.800 0.029 0.000 2.327 257 Q HA 0.529 4.868 4.340 -0.001 0.000 0.254 257 Q C -0.747 175.232 176.000 -0.035 0.000 0.952 257 Q CA -0.406 55.350 55.803 -0.079 0.000 0.884 257 Q CB 0.831 29.433 28.738 -0.227 0.000 1.224 257 Q HN 0.511 nan 8.270 nan 0.000 0.422 258 V N 0.092 119.988 119.914 -0.030 0.000 3.120 258 V HA 0.575 4.694 4.120 -0.001 0.000 0.303 258 V C -0.239 175.912 176.094 0.095 0.000 1.238 258 V CA -0.563 61.782 62.300 0.075 0.000 1.008 258 V CB 1.338 33.280 31.823 0.199 0.000 1.064 258 V HN 0.943 nan 8.190 nan 0.000 0.434 280 H N -0.280 118.767 119.070 -0.037 0.000 3.024 280 H HA 0.747 5.302 4.556 -0.001 0.000 0.324 280 H C -0.249 175.049 175.328 -0.051 0.000 1.347 280 H CA -0.479 55.533 56.048 -0.059 0.000 1.182 280 H CB 1.136 30.848 29.762 -0.084 0.000 1.889 280 H HN 1.256 nan 8.280 nan 0.000 0.528 281 A N 1.128 123.946 122.820 -0.002 0.000 2.477 281 A HA 0.607 4.926 4.320 -0.001 0.000 0.246 281 A C 0.173 177.747 177.584 -0.017 0.000 1.078 281 A CA 0.386 52.394 52.037 -0.050 0.000 0.770 281 A CB -0.457 18.527 19.000 -0.027 0.000 1.011 281 A HN 1.433 nan 8.150 nan 0.000 0.494 282 A N 1.987 124.758 122.820 -0.081 0.000 2.508 282 A HA 0.499 4.818 4.320 -0.001 0.000 0.297 282 A C 0.392 177.913 177.584 -0.105 0.000 1.036 282 A CA 0.383 52.391 52.037 -0.048 0.000 0.957 282 A CB 0.238 19.212 19.000 -0.042 0.000 1.428 282 A HN 1.345 nan 8.150 nan 0.000 0.393 283 T N 1.017 115.536 114.554 -0.058 0.000 2.929 283 T HA 0.121 4.470 4.350 -0.001 0.000 0.271 283 T C -0.098 174.413 174.700 -0.315 0.000 1.085 283 T CA 1.761 63.780 62.100 -0.135 0.000 1.125 283 T CB -0.505 68.346 68.868 -0.027 0.000 0.874 283 T HN 0.468 nan 8.240 nan 0.000 0.494 284 F N 1.125 120.943 119.950 -0.219 0.000 2.536 284 F HA 0.556 5.082 4.527 -0.001 0.000 0.322 284 F C -0.071 175.463 175.800 -0.444 0.000 1.144 284 F CA -1.106 56.688 58.000 -0.342 0.000 0.924 284 F CB 1.777 40.608 39.000 -0.281 0.000 1.181 284 F HN -0.285 nan 8.300 nan 0.000 0.438 285 R N 3.757 123.940 120.500 -0.529 0.000 2.360 285 R HA 0.561 4.900 4.340 -0.001 0.000 0.318 285 R C -1.562 174.317 176.300 -0.703 0.000 0.950 285 R CA -0.610 55.103 56.100 -0.646 0.000 0.837 285 R CB 1.632 31.304 30.300 -1.046 0.000 1.165 285 R HN 0.475 nan 8.270 nan 0.000 0.458 286 F N 2.198 122.042 119.950 -0.178 0.000 2.480 286 F HA 0.429 4.955 4.527 -0.001 0.000 0.329 286 F C -0.349 175.674 175.800 0.373 0.000 1.091 286 F CA -0.890 57.133 58.000 0.038 0.000 0.972 286 F CB 1.561 40.385 39.000 -0.293 0.000 1.150 286 F HN 0.365 nan 8.300 nan 0.000 0.467 287 F N 4.202 124.472 119.950 0.532 0.000 2.434 287 F HA 0.644 5.171 4.527 -0.001 0.000 0.355 287 F C -1.282 174.694 175.800 0.294 0.000 1.115 287 F CA -0.855 57.343 58.000 0.331 0.000 1.010 287 F CB 0.592 39.670 39.000 0.130 0.000 1.234 287 F HN 0.092 nan 8.300 nan 0.000 0.439 288 V N 6.563 126.302 119.914 -0.291 0.000 2.617 288 V HA 0.658 4.777 4.120 -0.001 0.000 0.298 288 V C -0.396 175.457 176.094 -0.402 0.000 1.048 288 V CA -0.745 61.463 62.300 -0.153 0.000 0.964 288 V CB 1.730 33.598 31.823 0.075 0.000 1.004 288 V HN 0.798 nan 8.190 nan 0.000 0.466 289 R N 2.083 122.487 120.500 -0.161 0.000 2.740 289 R HA 0.614 4.954 4.340 -0.001 0.000 0.273 289 R C -1.131 175.126 176.300 -0.071 0.000 0.998 289 R CA -1.078 54.955 56.100 -0.112 0.000 0.900 289 R CB 1.912 32.225 30.300 0.021 0.000 1.223 289 R HN 0.491 nan 8.270 nan 0.000 0.466 290 K N 0.513 120.884 120.400 -0.048 0.000 2.295 290 K HA 0.262 4.581 4.320 -0.001 0.000 0.270 290 K C 0.221 176.789 176.600 -0.053 0.000 1.011 290 K CA 0.338 56.589 56.287 -0.060 0.000 0.953 290 K CB 1.282 33.767 32.500 -0.026 0.000 0.956 290 K HN 0.761 nan 8.250 nan 0.000 0.477 291 G N 1.336 110.086 108.800 -0.082 0.000 3.099 291 G HA2 0.166 4.125 3.960 -0.001 0.000 0.151 291 G HA3 0.166 4.125 3.960 -0.001 0.000 0.151 291 G C -0.885 173.986 174.900 -0.047 0.000 1.265 291 G CA -0.167 44.895 45.100 -0.063 0.000 0.981 291 G HN 0.318 nan 8.290 nan 0.000 0.601 292 K N 1.001 121.374 120.400 -0.045 0.000 2.253 292 K HA 0.504 4.824 4.320 -0.001 0.000 0.277 292 K C 0.894 177.468 176.600 -0.043 0.000 1.053 292 K CA 0.580 56.847 56.287 -0.033 0.000 0.892 292 K CB 0.324 32.809 32.500 -0.024 0.000 1.102 292 K HN 1.084 nan 8.250 nan 0.000 0.469 293 G N 5.348 114.125 108.800 -0.038 0.000 2.561 293 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.289 293 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.289 293 G C 0.748 175.614 174.900 -0.058 0.000 1.169 293 G CA 0.452 45.528 45.100 -0.040 0.000 0.980 293 G HN 0.670 nan 8.290 nan 0.000 0.550 294 D N 1.562 121.926 120.400 -0.061 0.000 2.104 294 D HA -0.055 4.585 4.640 -0.001 0.000 0.194 294 D C 1.217 177.436 176.300 -0.136 0.000 0.994 294 D CA 1.207 55.160 54.000 -0.078 0.000 0.830 294 D CB -0.200 40.564 40.800 -0.061 0.000 0.959 294 D HN 0.337 nan 8.370 nan 0.000 0.452 295 K N 1.807 122.126 120.400 -0.135 0.000 2.547 295 K HA -0.077 4.242 4.320 -0.001 0.000 0.275 295 K C 0.508 176.927 176.600 -0.301 0.000 1.001 295 K CA 0.740 56.910 56.287 -0.196 0.000 1.111 295 K CB 0.373 32.800 32.500 -0.122 0.000 0.832 295 K HN 0.087 nan 8.250 nan 0.000 0.485 296 R N 1.257 121.435 120.500 -0.537 0.000 2.621 296 R HA 0.417 4.756 4.340 -0.001 0.000 0.284 296 R C -0.964 174.998 176.300 -0.564 0.000 0.998 296 R CA -0.959 54.710 56.100 -0.719 0.000 0.895 296 R CB 1.702 31.102 30.300 -1.500 0.000 1.195 296 R HN 0.218 nan 8.270 nan 0.000 0.450 297 V N 1.879 121.664 119.914 -0.215 0.000 2.350 297 V HA 0.556 4.675 4.120 -0.001 0.000 0.285 297 V C 0.033 176.227 176.094 0.167 0.000 1.014 297 V CA -1.001 61.303 62.300 0.006 0.000 0.831 297 V CB 1.451 33.303 31.823 0.050 0.000 1.000 297 V HN 0.827 nan 8.190 nan 0.000 0.433 298 A N 4.426 127.444 122.820 0.329 0.000 2.260 298 A HA 0.784 5.103 4.320 -0.001 0.000 0.314 298 A C -0.234 177.611 177.584 0.435 0.000 1.257 298 A CA -0.605 51.675 52.037 0.403 0.000 0.871 298 A CB 0.886 20.105 19.000 0.366 0.000 1.166 298 A HN 0.713 nan 8.150 nan 0.000 0.522 299 K N 3.299 123.998 120.400 0.498 0.000 2.367 299 K HA 0.350 4.669 4.320 -0.001 0.000 0.263 299 K C -0.973 175.909 176.600 0.469 0.000 1.000 299 K CA -0.498 56.054 56.287 0.441 0.000 0.891 299 K CB 0.898 33.627 32.500 0.380 0.000 1.117 299 K HN 0.535 nan 8.250 nan 0.000 0.443 300 L N 7.855 129.235 121.223 0.262 0.000 2.363 300 L HA 0.202 4.541 4.340 -0.001 0.000 0.286 300 L C -0.635 176.206 176.870 -0.048 0.000 1.106 300 L CA 0.091 54.827 54.840 -0.174 0.000 0.859 300 L CB -0.314 41.587 42.059 -0.263 0.000 1.223 300 L HN 0.927 nan 8.230 nan 0.000 0.446 301 Y N 1.924 122.130 120.300 -0.156 0.000 2.444 301 Y HA 0.474 5.023 4.550 -0.001 0.000 0.249 301 Y C -0.261 175.545 175.900 -0.158 0.000 1.134 301 Y CA -1.063 56.968 58.100 -0.115 0.000 1.261 301 Y CB 0.308 38.728 38.460 -0.066 0.000 1.143 301 Y HN 0.529 nan 8.280 nan 0.000 0.523 302 D N 0.530 120.559 120.400 -0.618 0.000 2.977 302 D HA 0.500 5.140 4.640 -0.001 0.000 0.220 302 D C -1.317 174.647 176.300 -0.558 0.000 1.267 302 D CA -0.119 53.567 54.000 -0.523 0.000 0.884 302 D CB 1.860 42.316 40.800 -0.573 0.000 1.667 302 D HN 0.240 nan 8.370 nan 0.000 0.536 303 S N 2.412 117.811 115.700 -0.502 0.000 2.578 303 S HA 0.545 5.015 4.470 -0.001 0.000 0.272 303 S C -2.341 171.960 174.600 -0.498 0.000 1.145 303 S CA -0.865 56.901 58.200 -0.724 0.000 0.835 303 S CB 1.633 64.389 63.200 -0.740 0.000 1.104 303 S HN 0.271 nan 8.310 nan 0.000 0.458 304 P HA -0.049 nan 4.420 nan 0.000 0.217 304 P C 0.752 178.027 177.300 -0.041 0.000 1.151 304 P CA 1.597 64.572 63.100 -0.208 0.000 0.828 304 P CB -0.307 31.288 31.700 -0.175 0.000 0.788 305 H N -2.673 116.279 119.070 -0.196 0.000 3.233 305 H HA 0.396 4.951 4.556 -0.001 0.000 0.263 305 H C 0.357 175.644 175.328 -0.068 0.000 1.168 305 H CA -0.441 55.548 56.048 -0.099 0.000 1.159 305 H CB -0.515 29.218 29.762 -0.049 0.000 1.593 305 H HN 0.093 nan 8.280 nan 0.000 0.580 306 L N 3.166 124.114 121.223 -0.458 0.000 2.334 306 L HA 0.489 4.828 4.340 -0.001 0.000 0.272 306 L C -2.109 174.647 176.870 -0.191 0.000 1.020 306 L CA -2.134 52.505 54.840 -0.336 0.000 0.812 306 L CB 1.873 43.722 42.059 -0.351 0.000 1.264 306 L HN -0.018 nan 8.230 nan 0.000 0.439 307 P HA 0.154 nan 4.420 nan 0.000 0.276 307 P C -1.186 176.073 177.300 -0.069 0.000 1.244 307 P CA -0.543 62.510 63.100 -0.078 0.000 0.801 307 P CB 0.852 32.524 31.700 -0.046 0.000 1.006 308 D N -0.127 120.246 120.400 -0.046 0.000 2.400 308 D HA 0.452 5.092 4.640 -0.001 0.000 0.238 308 D C 0.062 176.370 176.300 0.014 0.000 1.157 308 D CA 0.897 54.886 54.000 -0.018 0.000 0.889 308 D CB 0.264 41.070 40.800 0.010 0.000 1.199 308 D HN 0.574 nan 8.370 nan 0.000 0.436 309 A N 1.428 124.279 122.820 0.051 0.000 2.567 309 A HA 0.464 4.783 4.320 -0.001 0.000 0.291 309 A C -1.261 176.408 177.584 0.142 0.000 1.048 309 A CA -0.807 51.278 52.037 0.081 0.000 0.661 309 A CB 1.077 20.117 19.000 0.067 0.000 1.288 309 A HN 0.454 nan 8.150 nan 0.000 0.424 310 E N -0.132 120.153 120.200 0.141 0.000 2.195 310 E HA 0.654 5.004 4.350 -0.001 0.000 0.271 310 E C -0.466 176.242 176.600 0.180 0.000 0.923 310 E CA -0.763 55.745 56.400 0.180 0.000 0.790 310 E CB 2.301 32.088 29.700 0.145 0.000 1.155 310 E HN 1.014 nan 8.360 nan 0.000 0.402 311 A N 3.525 126.483 122.820 0.229 0.000 2.343 311 A HA 0.560 4.879 4.320 -0.001 0.000 0.308 311 A C -0.754 176.992 177.584 0.269 0.000 1.092 311 A CA -0.585 51.587 52.037 0.226 0.000 0.751 311 A CB 0.580 19.720 19.000 0.232 0.000 1.203 311 A HN 0.565 nan 8.150 nan 0.000 0.452 312 I N 3.156 123.845 120.570 0.199 0.000 2.359 312 I HA 0.638 4.807 4.170 -0.001 0.000 0.294 312 I C -0.275 175.971 176.117 0.214 0.000 0.987 312 I CA -0.354 61.025 61.300 0.131 0.000 1.225 312 I CB 1.184 39.211 38.000 0.044 0.000 1.366 312 I HN 0.804 nan 8.210 nan 0.000 0.466 313 F N 4.853 124.806 119.950 0.005 0.000 2.950 313 F HA 0.812 5.338 4.527 -0.001 0.000 0.327 313 F C -1.109 174.682 175.800 -0.014 0.000 1.197 313 F CA -1.191 56.804 58.000 -0.008 0.000 0.954 313 F CB 1.279 40.266 39.000 -0.021 0.000 1.442 313 F HN 0.379 nan 8.300 nan 0.000 0.509 314 R N 0.493 121.049 120.500 0.093 0.000 2.781 314 R HA 0.796 5.135 4.340 -0.001 0.000 0.269 314 R C -2.121 174.239 176.300 0.101 0.000 1.025 314 R CA -1.024 55.038 56.100 -0.063 0.000 0.914 314 R CB 2.166 32.435 30.300 -0.051 0.000 1.236 314 R HN 0.767 nan 8.270 nan 0.000 0.465 315 I N 1.397 121.976 120.570 0.016 0.000 2.447 315 I HA 0.384 4.554 4.170 -0.001 0.000 0.287 315 I C -0.176 175.933 176.117 -0.013 0.000 1.023 315 I CA -0.544 60.779 61.300 0.038 0.000 1.083 315 I CB 2.243 40.268 38.000 0.043 0.000 1.245 315 I HN 0.917 nan 8.210 nan 0.000 0.434 316 T N 0.229 114.766 114.554 -0.028 0.000 2.693 316 T HA 0.344 4.694 4.350 -0.001 0.000 0.278 316 T C 0.713 175.357 174.700 -0.093 0.000 0.994 316 T CA -0.639 61.424 62.100 -0.061 0.000 1.033 316 T CB 1.206 70.029 68.868 -0.075 0.000 1.342 316 T HN 0.473 nan 8.240 nan 0.000 0.538 317 E N 0.424 120.546 120.200 -0.130 0.000 2.267 317 E HA -0.044 4.306 4.350 -0.001 0.000 0.197 317 E C 1.473 177.907 176.600 -0.276 0.000 0.998 317 E CA 1.087 57.401 56.400 -0.144 0.000 0.830 317 E CB -0.483 29.158 29.700 -0.099 0.000 0.751 317 E HN 0.670 nan 8.360 nan 0.000 0.491 318 K N 0.133 120.289 120.400 -0.407 0.000 2.400 318 K HA 0.266 4.585 4.320 -0.001 0.000 0.194 318 K C 0.926 177.475 176.600 -0.085 0.000 1.033 318 K CA 0.401 56.449 56.287 -0.399 0.000 1.021 318 K CB 0.446 32.717 32.500 -0.381 0.000 0.808 318 K HN 0.236 nan 8.250 nan 0.000 0.505 319 G N 1.494 110.260 108.800 -0.057 0.000 2.443 319 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.209 319 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.209 319 G C -1.066 173.850 174.900 0.027 0.000 1.176 319 G CA -0.886 44.214 45.100 0.000 0.000 1.074 319 G HN 0.024 nan 8.290 nan 0.000 0.577 320 I N 2.708 123.303 120.570 0.042 0.000 2.474 320 I HA 0.535 4.704 4.170 -0.001 0.000 0.287 320 I C 0.740 176.901 176.117 0.074 0.000 1.048 320 I CA 0.310 61.657 61.300 0.078 0.000 1.383 320 I CB 1.405 39.371 38.000 -0.056 0.000 1.412 320 I HN 0.782 nan 8.210 nan 0.000 0.531 321 Q N 4.052 123.922 119.800 0.116 0.000 2.462 321 Q HA 0.780 5.120 4.340 -0.001 0.000 0.285 321 Q C -1.686 174.375 176.000 0.102 0.000 1.035 321 Q CA -1.037 54.816 55.803 0.084 0.000 0.799 321 Q CB 2.864 31.632 28.738 0.050 0.000 1.452 321 Q HN 0.510 nan 8.270 nan 0.000 0.404 322 D N 0.000 120.444 120.400 0.073 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.039 54.000 0.066 0.000 0.868 322 D CB 0.000 40.847 40.800 0.078 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683