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 2vo0_1_A DATA FIRST_RESID 8 DATA SEQUENCE KGXEQESVKE FLAKAKEDFL KKWENPAQNT AHLDQFERIK TLGTGSFGRV DATA SEQUENCE MLVKHMETGN HYAMKILDKQ KVVKLKQIEH TLNEKRILQA VNFPFLTKLE DATA SEQUENCE FSFKDNSNLY MVMEYAPGGE MFSHLRRIGR FSEPHARFYA AQIVLTFEYL DATA SEQUENCE HSLDLIYRDL KPENLMIDQQ GYIKVTDFGF AKRVKGRTWX LCGTPEYLAP DATA SEQUENCE EIILSKGYNK AVDWWALGVL IYEMAAGYPP FFADQPIQIY EKIVSGKVRF DATA SEQUENCE PSHFSSDLKD LLRNLLQVDL TKRFGNLKNG VNDIKNHKWF ATTDWIAIYQ DATA SEQUENCE RKVEAPFIPK FKGPGDTSNF DDYEEEEIRV XINEKCGKEF SEF 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.625 176.600 0.042 0.000 0.988 8 K CA 0.000 56.319 56.287 0.054 0.000 0.838 8 K CB 0.000 32.547 32.500 0.078 0.000 1.064 12 Q N 0.995 120.803 119.800 0.013 0.000 2.079 12 Q HA -0.042 4.587 4.340 0.483 0.000 0.200 12 Q C 0.060 176.078 176.000 0.030 0.000 0.974 12 Q CA 1.220 57.037 55.803 0.024 0.000 0.840 12 Q CB 0.402 29.159 28.738 0.032 0.000 0.898 12 Q HN 0.174 nan 8.270 nan 0.000 0.430 13 E N 0.691 120.914 120.200 0.037 0.000 2.195 13 E HA 0.222 4.862 4.350 0.483 0.000 0.271 13 E C -0.776 175.846 176.600 0.038 0.000 0.923 13 E CA -0.411 56.023 56.400 0.056 0.000 0.790 13 E CB 1.825 31.593 29.700 0.114 0.000 1.155 13 E HN 0.287 nan 8.360 nan 0.000 0.402 14 S N 0.628 116.353 115.700 0.042 0.000 2.587 14 S HA 0.017 4.777 4.470 0.483 0.000 0.260 14 S C 1.309 175.947 174.600 0.062 0.000 1.353 14 S CA -0.750 57.468 58.200 0.031 0.000 0.995 14 S CB 0.888 64.104 63.200 0.027 0.000 0.912 14 S HN 0.332 nan 8.310 nan 0.000 0.568 15 V N 1.876 121.810 119.914 0.033 0.000 2.287 15 V HA -0.181 4.229 4.120 0.483 0.000 0.248 15 V C 2.775 178.960 176.094 0.152 0.000 1.053 15 V CA 2.323 64.671 62.300 0.079 0.000 1.027 15 V CB -1.069 30.759 31.823 0.008 0.000 0.646 15 V HN 1.010 nan 8.190 nan 0.000 0.447 16 K N -0.038 120.408 120.400 0.076 0.000 2.044 16 K HA -0.283 4.326 4.320 0.483 0.000 0.210 16 K C 2.148 178.788 176.600 0.066 0.000 1.049 16 K CA 2.324 58.645 56.287 0.057 0.000 0.927 16 K CB -0.171 32.344 32.500 0.025 0.000 0.713 16 K HN 0.597 nan 8.250 nan 0.000 0.443 17 E N -0.438 119.809 120.200 0.079 0.000 2.047 17 E HA -0.193 4.446 4.350 0.483 0.000 0.191 17 E C 1.868 178.525 176.600 0.095 0.000 0.987 17 E CA 1.315 57.758 56.400 0.072 0.000 0.799 17 E CB -0.248 29.494 29.700 0.070 0.000 0.752 17 E HN 0.346 nan 8.360 nan 0.000 0.449 18 F N 1.653 121.608 119.950 0.008 0.000 2.095 18 F HA -0.215 4.596 4.527 0.473 0.000 0.298 18 F C 1.888 177.723 175.800 0.058 0.000 1.104 18 F CA 1.430 59.443 58.000 0.022 0.000 1.232 18 F CB -0.211 38.778 39.000 -0.018 0.000 0.987 18 F HN -0.088 nan 8.300 nan 0.000 0.475 19 L N 0.035 121.226 121.223 -0.054 0.000 2.131 19 L HA -0.165 4.464 4.340 0.483 0.000 0.210 19 L C 2.834 179.617 176.870 -0.145 0.000 1.092 19 L CA 0.992 55.745 54.840 -0.145 0.000 0.759 19 L CB -1.221 40.861 42.059 0.038 0.000 0.903 19 L HN 0.329 nan 8.230 nan 0.000 0.435 20 A N -0.030 122.746 122.820 -0.074 0.000 1.877 20 A HA -0.186 4.424 4.320 0.483 0.000 0.216 20 A C 2.339 179.885 177.584 -0.063 0.000 1.186 20 A CA 1.430 53.434 52.037 -0.055 0.000 0.620 20 A CB -0.266 18.723 19.000 -0.019 0.000 0.822 20 A HN 0.193 nan 8.150 nan 0.000 0.443 21 K N -0.157 120.196 120.400 -0.079 0.000 2.097 21 K HA -0.018 4.592 4.320 0.483 0.000 0.205 21 K C 2.252 178.803 176.600 -0.083 0.000 1.050 21 K CA 1.240 57.489 56.287 -0.064 0.000 0.938 21 K CB -0.748 31.723 32.500 -0.048 0.000 0.718 21 K HN 0.451 nan 8.250 nan 0.000 0.442 22 A N 1.664 124.371 122.820 -0.189 0.000 1.933 22 A HA -0.198 4.412 4.320 0.483 0.000 0.218 22 A C 2.191 179.773 177.584 -0.004 0.000 1.175 22 A CA 1.775 53.748 52.037 -0.105 0.000 0.628 22 A CB -0.332 18.558 19.000 -0.183 0.000 0.814 22 A HN 0.282 nan 8.150 nan 0.000 0.444 23 K N -0.307 120.058 120.400 -0.059 0.000 2.097 23 K HA -0.135 4.474 4.320 0.483 0.000 0.205 23 K C 1.895 178.547 176.600 0.087 0.000 1.050 23 K CA 1.395 57.677 56.287 -0.009 0.000 0.938 23 K CB -0.123 32.334 32.500 -0.071 0.000 0.718 23 K HN 0.642 nan 8.250 nan 0.000 0.442 24 E N 0.564 120.790 120.200 0.044 0.000 2.051 24 E HA -0.201 4.438 4.350 0.483 0.000 0.192 24 E C 1.642 178.286 176.600 0.073 0.000 0.991 24 E CA 1.486 57.917 56.400 0.052 0.000 0.799 24 E CB -0.035 29.681 29.700 0.027 0.000 0.748 24 E HN 0.329 nan 8.360 nan 0.000 0.449 25 D N 0.366 120.815 120.400 0.081 0.000 2.092 25 D HA -0.183 4.747 4.640 0.483 0.000 0.193 25 D C 1.712 178.091 176.300 0.132 0.000 0.994 25 D CA 0.887 54.943 54.000 0.094 0.000 0.828 25 D CB -0.487 40.375 40.800 0.103 0.000 0.963 25 D HN 0.097 nan 8.370 nan 0.000 0.450 26 F N 1.367 121.339 119.950 0.037 0.000 2.069 26 F HA -0.154 4.662 4.527 0.482 0.000 0.298 26 F C 2.204 178.062 175.800 0.097 0.000 1.113 26 F CA 1.258 59.291 58.000 0.055 0.000 1.214 26 F CB -0.367 38.623 39.000 -0.017 0.000 0.978 26 F HN -0.115 nan 8.300 nan 0.000 0.474 27 L N 0.174 121.454 121.223 0.095 0.000 2.083 27 L HA -0.241 4.389 4.340 0.483 0.000 0.209 27 L C 2.486 179.372 176.870 0.026 0.000 1.083 27 L CA 1.521 56.391 54.840 0.050 0.000 0.752 27 L CB -0.737 41.400 42.059 0.130 0.000 0.899 27 L HN 0.134 nan 8.230 nan 0.000 0.433 28 K N 0.243 120.652 120.400 0.014 0.000 2.044 28 K HA -0.217 4.392 4.320 0.483 0.000 0.210 28 K C 2.161 178.738 176.600 -0.039 0.000 1.049 28 K CA 1.603 57.890 56.287 -0.001 0.000 0.927 28 K CB -0.065 32.439 32.500 0.007 0.000 0.713 28 K HN 0.280 nan 8.250 nan 0.000 0.443 29 K N -0.205 120.149 120.400 -0.076 0.000 2.103 29 K HA -0.137 4.472 4.320 0.483 0.000 0.204 29 K C 1.908 178.418 176.600 -0.151 0.000 1.052 29 K CA 0.954 57.177 56.287 -0.106 0.000 0.945 29 K CB -0.168 32.275 32.500 -0.095 0.000 0.722 29 K HN 0.382 nan 8.250 nan 0.000 0.443 30 W N 2.633 123.656 121.300 -0.461 0.000 2.335 30 W HA -0.224 4.725 4.660 0.481 0.000 0.311 30 W C 1.139 177.530 176.519 -0.214 0.000 1.213 30 W CA 1.483 58.559 57.345 -0.448 0.000 1.274 30 W CB 0.135 29.181 29.460 -0.690 0.000 1.148 30 W HN 0.050 nan 8.180 nan 0.000 0.498 31 E N -0.067 120.062 120.200 -0.119 0.000 2.285 31 E HA -0.130 4.510 4.350 0.483 0.000 0.194 31 E C 0.178 176.676 176.600 -0.169 0.000 0.997 31 E CA 0.869 57.176 56.400 -0.155 0.000 0.845 31 E CB -0.481 29.217 29.700 -0.004 0.000 0.782 31 E HN 0.149 nan 8.360 nan 0.000 0.491 32 N N 0.701 119.315 118.700 -0.142 0.000 2.791 32 N HA 0.180 5.210 4.740 0.483 0.000 0.265 32 N C -2.883 172.554 175.510 -0.120 0.000 1.580 32 N CA -1.857 51.124 53.050 -0.115 0.000 0.809 32 N CB 0.825 39.272 38.487 -0.067 0.000 1.178 32 N HN -0.228 nan 8.380 nan 0.000 0.499 33 P HA 0.172 nan 4.420 nan 0.000 0.268 33 P C -0.579 176.660 177.300 -0.102 0.000 1.205 33 P CA -0.292 62.717 63.100 -0.151 0.000 0.771 33 P CB 0.664 32.243 31.700 -0.201 0.000 0.858 34 A N 2.919 125.687 122.820 -0.086 0.000 2.498 34 A HA 0.269 4.879 4.320 0.483 0.000 0.239 34 A C 0.113 177.662 177.584 -0.059 0.000 1.068 34 A CA 0.401 52.406 52.037 -0.054 0.000 0.766 34 A CB -0.330 18.643 19.000 -0.045 0.000 1.003 34 A HN 0.622 nan 8.150 nan 0.000 0.497 35 Q N 1.577 121.373 119.800 -0.008 0.000 2.340 35 Q HA 0.397 5.027 4.340 0.483 0.000 0.276 35 Q C -0.536 175.523 176.000 0.098 0.000 1.048 35 Q CA -0.604 55.210 55.803 0.020 0.000 0.832 35 Q CB 1.148 29.893 28.738 0.011 0.000 1.373 35 Q HN 0.918 nan 8.270 nan 0.000 0.409 36 N N 1.320 120.126 118.700 0.176 0.000 2.696 36 N HA -0.169 4.861 4.740 0.483 0.000 0.256 36 N C -0.318 175.314 175.510 0.203 0.000 1.031 36 N CA 1.455 54.642 53.050 0.227 0.000 0.730 36 N CB -0.824 37.765 38.487 0.170 0.000 0.894 36 N HN 0.762 nan 8.380 nan 0.000 0.544 37 T N -2.927 111.790 114.554 0.273 0.000 3.054 37 T HA 0.702 5.342 4.350 0.483 0.000 0.255 37 T C 0.601 175.475 174.700 0.290 0.000 1.035 37 T CA 0.454 62.717 62.100 0.272 0.000 0.941 37 T CB 0.536 69.579 68.868 0.292 0.000 1.026 37 T HN 0.631 nan 8.240 nan 0.000 0.533 38 A N 0.379 123.303 122.820 0.173 0.000 2.534 38 A HA 0.735 5.344 4.320 0.483 0.000 0.300 38 A C -1.665 175.523 177.584 -0.659 0.000 1.223 38 A CA -0.849 51.067 52.037 -0.201 0.000 0.666 38 A CB 1.070 19.918 19.000 -0.253 0.000 1.316 38 A HN 0.433 nan 8.150 nan 0.000 0.468 39 H N -0.607 117.881 119.070 -0.969 0.000 2.961 39 H HA 0.428 5.273 4.556 0.483 0.000 0.371 39 H C -0.031 174.796 175.328 -0.835 0.000 1.190 39 H CA -0.396 55.053 56.048 -0.999 0.000 1.138 39 H CB 1.942 31.446 29.762 -0.431 0.000 1.816 39 H HN 0.590 nan 8.280 nan 0.000 0.551 40 L N 2.663 123.463 121.223 -0.706 0.000 2.127 40 L HA -0.145 4.485 4.340 0.483 0.000 0.211 40 L C 1.655 178.613 176.870 0.147 0.000 1.089 40 L CA 2.526 57.280 54.840 -0.144 0.000 0.757 40 L CB -0.593 41.312 42.059 -0.257 0.000 0.899 40 L HN 0.749 nan 8.230 nan 0.000 0.434 41 D N -1.730 118.847 120.400 0.295 0.000 2.378 41 D HA -0.193 4.737 4.640 0.483 0.000 0.227 41 D C 1.603 177.847 176.300 -0.093 0.000 1.012 41 D CA 0.712 54.754 54.000 0.070 0.000 0.905 41 D CB -0.463 40.319 40.800 -0.030 0.000 0.895 41 D HN 0.540 nan 8.370 nan 0.000 0.532 42 Q N -1.058 118.628 119.800 -0.191 0.000 2.403 42 Q HA 0.185 4.814 4.340 0.483 0.000 0.203 42 Q C -0.535 175.025 176.000 -0.733 0.000 0.932 42 Q CA 0.199 55.685 55.803 -0.528 0.000 0.945 42 Q CB 0.206 28.519 28.738 -0.708 0.000 1.045 42 Q HN 0.281 nan 8.270 nan 0.000 0.511 43 F N 0.216 120.132 119.950 -0.058 0.000 2.540 43 F HA 0.285 5.102 4.527 0.483 0.000 0.317 43 F C -0.038 175.762 175.800 -0.001 0.000 1.104 43 F CA -1.198 56.809 58.000 0.011 0.000 0.913 43 F CB 1.638 40.681 39.000 0.072 0.000 1.170 43 F HN -0.182 nan 8.300 nan 0.000 0.450 44 E N 3.038 123.337 120.200 0.165 0.000 2.200 44 E HA 0.399 5.038 4.350 0.483 0.000 0.283 44 E C -0.726 175.948 176.600 0.123 0.000 1.015 44 E CA -0.852 55.608 56.400 0.099 0.000 0.819 44 E CB 0.845 30.569 29.700 0.040 0.000 1.081 44 E HN 0.538 nan 8.360 nan 0.000 0.397 45 R N 3.957 124.514 120.500 0.096 0.000 2.298 45 R HA 0.259 4.888 4.340 0.483 0.000 0.310 45 R C 0.467 176.797 176.300 0.050 0.000 1.068 45 R CA 0.303 56.447 56.100 0.074 0.000 0.957 45 R CB 0.672 31.011 30.300 0.066 0.000 1.003 45 R HN 0.650 nan 8.270 nan 0.000 0.454 46 I N 0.990 121.579 120.570 0.033 0.000 3.443 46 I HA 0.192 4.652 4.170 0.483 0.000 0.277 46 I C 0.235 176.352 176.117 0.001 0.000 1.169 46 I CA 0.125 61.436 61.300 0.019 0.000 1.419 46 I CB 0.406 38.418 38.000 0.021 0.000 1.331 46 I HN 0.357 nan 8.210 nan 0.000 0.458 47 K N 0.028 120.415 120.400 -0.022 0.000 2.598 47 K HA 0.291 4.901 4.320 0.483 0.000 0.271 47 K C -1.249 175.332 176.600 -0.033 0.000 0.947 47 K CA -0.466 55.811 56.287 -0.017 0.000 0.854 47 K CB 1.943 34.426 32.500 -0.027 0.000 1.401 47 K HN -0.216 nan 8.250 nan 0.000 0.415 48 T N 4.006 118.567 114.554 0.012 0.000 2.794 48 T HA 0.256 4.895 4.350 0.483 0.000 0.296 48 T C 1.009 175.714 174.700 0.008 0.000 0.949 48 T CA -0.255 61.838 62.100 -0.011 0.000 1.101 48 T CB 0.458 69.335 68.868 0.015 0.000 0.905 48 T HN 0.455 nan 8.240 nan 0.000 0.516 49 L N 2.257 123.416 121.223 -0.106 0.000 2.513 49 L HA 0.414 5.044 4.340 0.483 0.000 0.222 49 L C 1.272 178.103 176.870 -0.065 0.000 1.096 49 L CA -0.133 54.658 54.840 -0.082 0.000 0.857 49 L CB 0.200 42.094 42.059 -0.273 0.000 1.026 49 L HN 0.775 nan 8.230 nan 0.000 0.469 50 G N -0.575 107.939 108.800 -0.476 0.000 2.519 50 G HA2 0.459 4.709 3.960 0.483 0.000 0.292 50 G HA3 0.459 4.709 3.960 0.483 0.000 0.292 50 G C -1.190 173.309 174.900 -0.670 0.000 1.507 50 G CA -0.110 44.509 45.100 -0.802 0.000 0.806 50 G HN -0.124 nan 8.290 nan 0.000 0.523 51 T N -2.098 112.091 114.554 -0.608 0.000 2.901 51 T HA 0.953 5.593 4.350 0.483 0.000 0.293 51 T C 0.232 174.797 174.700 -0.225 0.000 1.084 51 T CA -0.060 61.847 62.100 -0.322 0.000 1.008 51 T CB 2.147 70.892 68.868 -0.204 0.000 1.170 51 T HN 2.074 nan 8.240 nan 0.000 0.509 52 G N -0.304 108.368 108.800 -0.212 0.000 2.682 52 G HA2 0.494 4.744 3.960 0.483 0.000 0.303 52 G HA3 0.494 4.744 3.960 0.483 0.000 0.303 52 G C 0.421 175.197 174.900 -0.208 0.000 1.341 52 G CA -0.216 44.745 45.100 -0.231 0.000 0.784 52 G HN 0.617 nan 8.290 nan 0.000 0.497 53 S N -0.867 114.706 115.700 -0.210 0.000 2.382 53 S HA -0.038 4.722 4.470 0.483 0.000 0.228 53 S C 1.379 175.997 174.600 0.030 0.000 1.027 53 S CA 2.184 60.358 58.200 -0.043 0.000 0.991 53 S CB -0.358 62.900 63.200 0.097 0.000 0.823 53 S HN 0.647 nan 8.310 nan 0.000 0.469 54 F N -1.065 118.865 119.950 -0.034 0.000 2.772 54 F HA 0.719 5.535 4.527 0.483 0.000 0.316 54 F C 0.418 176.162 175.800 -0.093 0.000 1.114 54 F CA -0.531 57.437 58.000 -0.053 0.000 1.191 54 F CB 0.110 39.088 39.000 -0.037 0.000 1.065 54 F HN 0.067 nan 8.300 nan 0.000 0.534 55 G N 0.980 109.612 108.800 -0.280 0.000 2.550 55 G HA2 0.665 4.915 3.960 0.483 0.000 0.293 55 G HA3 0.665 4.915 3.960 0.483 0.000 0.293 55 G C -1.830 172.933 174.900 -0.228 0.000 1.402 55 G CA -1.138 43.821 45.100 -0.235 0.000 0.784 55 G HN 0.416 nan 8.290 nan 0.000 0.482 56 R N -1.763 118.625 120.500 -0.187 0.000 2.781 56 R HA 0.795 5.425 4.340 0.483 0.000 0.269 56 R C -1.964 174.250 176.300 -0.143 0.000 1.025 56 R CA -0.848 55.145 56.100 -0.178 0.000 0.914 56 R CB 1.679 31.890 30.300 -0.148 0.000 1.236 56 R HN 0.500 nan 8.270 nan 0.000 0.465 57 V N 1.973 121.803 119.914 -0.140 0.000 2.540 57 V HA 0.494 4.904 4.120 0.483 0.000 0.302 57 V C -0.219 175.823 176.094 -0.087 0.000 1.035 57 V CA -0.701 61.548 62.300 -0.085 0.000 0.873 57 V CB 1.687 33.483 31.823 -0.044 0.000 0.992 57 V HN 0.649 nan 8.190 nan 0.000 0.428 58 M N 4.468 124.034 119.600 -0.057 0.000 2.528 58 M HA 0.553 5.323 4.480 0.483 0.000 0.321 58 M C -0.926 175.326 176.300 -0.080 0.000 1.153 58 M CA -0.933 54.329 55.300 -0.063 0.000 0.951 58 M CB 2.320 34.904 32.600 -0.027 0.000 1.705 58 M HN 0.499 nan 8.290 nan 0.000 0.451 59 L N 3.716 124.849 121.223 -0.149 0.000 2.367 59 L HA 0.564 5.194 4.340 0.483 0.000 0.275 59 L C -0.705 176.126 176.870 -0.065 0.000 1.129 59 L CA -0.134 54.571 54.840 -0.226 0.000 0.839 59 L CB 0.794 42.596 42.059 -0.429 0.000 1.133 59 L HN 0.556 nan 8.230 nan 0.000 0.453 60 V N 2.081 122.006 119.914 0.019 0.000 3.040 60 V HA 0.655 5.065 4.120 0.483 0.000 0.312 60 V C -0.827 175.379 176.094 0.188 0.000 1.115 60 V CA -1.076 61.305 62.300 0.135 0.000 0.998 60 V CB 1.789 33.718 31.823 0.177 0.000 1.042 60 V HN 0.840 nan 8.190 nan 0.000 0.433 61 K N 1.321 121.820 120.400 0.164 0.000 2.274 61 K HA 0.460 5.070 4.320 0.483 0.000 0.262 61 K C -0.980 175.746 176.600 0.209 0.000 0.961 61 K CA -0.732 55.571 56.287 0.028 0.000 0.833 61 K CB 0.932 33.335 32.500 -0.162 0.000 1.102 61 K HN 1.061 nan 8.250 nan 0.000 0.436 62 H N 4.647 123.811 119.070 0.157 0.000 2.878 62 H HA 0.071 4.918 4.556 0.486 0.000 0.290 62 H C 0.894 176.138 175.328 -0.139 0.000 1.065 62 H CA 0.505 56.540 56.048 -0.022 0.000 1.477 62 H CB 0.621 30.539 29.762 0.260 0.000 1.484 62 H HN 0.702 nan 8.280 nan 0.000 0.504 63 M N 3.030 122.331 119.600 -0.499 0.000 2.175 63 M HA -0.127 4.643 4.480 0.483 0.000 0.264 63 M C 1.943 178.026 176.300 -0.362 0.000 1.063 63 M CA 1.669 56.757 55.300 -0.353 0.000 1.119 63 M CB 0.014 32.428 32.600 -0.309 0.000 1.377 63 M HN 0.785 nan 8.290 nan 0.000 0.415 64 E N -0.605 119.245 120.200 -0.583 0.000 2.285 64 E HA -0.119 4.521 4.350 0.483 0.000 0.194 64 E C 1.565 178.075 176.600 -0.149 0.000 0.997 64 E CA 1.746 57.940 56.400 -0.343 0.000 0.845 64 E CB -0.389 29.110 29.700 -0.336 0.000 0.782 64 E HN 0.562 nan 8.360 nan 0.000 0.491 65 T N -3.758 110.755 114.554 -0.068 0.000 2.990 65 T HA 0.357 4.997 4.350 0.483 0.000 0.249 65 T C 1.660 176.377 174.700 0.029 0.000 1.039 65 T CA 0.436 62.586 62.100 0.083 0.000 1.036 65 T CB 0.571 69.607 68.868 0.281 0.000 0.994 65 T HN 0.342 nan 8.240 nan 0.000 0.489 66 G N 2.107 110.890 108.800 -0.029 0.000 2.168 66 G HA2 -0.262 3.987 3.960 0.483 0.000 0.263 66 G HA3 -0.262 3.987 3.960 0.483 0.000 0.263 66 G C -0.057 174.765 174.900 -0.131 0.000 0.977 66 G CA 0.020 45.071 45.100 -0.082 0.000 0.659 66 G HN 0.626 nan 8.290 nan 0.000 0.533 67 N N 0.613 119.286 118.700 -0.045 0.000 2.479 67 N HA 0.382 5.412 4.740 0.483 0.000 0.257 67 N C 0.130 175.413 175.510 -0.378 0.000 1.232 67 N CA 0.233 53.181 53.050 -0.170 0.000 0.920 67 N CB 0.290 38.674 38.487 -0.173 0.000 1.105 67 N HN 0.483 nan 8.380 nan 0.000 0.444 68 H N 0.665 119.584 119.070 -0.251 0.000 2.473 68 H HA 0.393 5.238 4.556 0.481 0.000 0.327 68 H C -0.624 174.466 175.328 -0.398 0.000 1.105 68 H CA 0.019 55.945 56.048 -0.204 0.000 1.280 68 H CB 0.589 30.299 29.762 -0.087 0.000 1.450 68 H HN 0.429 nan 8.280 nan 0.000 0.492 69 Y N -0.126 120.317 120.300 0.239 0.000 2.609 69 Y HA 0.562 5.397 4.550 0.475 0.000 0.342 69 Y C -0.315 175.653 175.900 0.113 0.000 1.058 69 Y CA -1.367 56.867 58.100 0.224 0.000 1.055 69 Y CB 1.534 40.130 38.460 0.227 0.000 1.292 69 Y HN 0.715 nan 8.280 nan 0.000 0.476 70 A N 2.721 125.758 122.820 0.362 0.000 2.301 70 A HA 0.671 5.281 4.320 0.483 0.000 0.298 70 A C -0.697 176.966 177.584 0.132 0.000 1.185 70 A CA -0.548 51.617 52.037 0.213 0.000 0.830 70 A CB 0.292 19.459 19.000 0.277 0.000 1.112 70 A HN 0.783 nan 8.150 nan 0.000 0.508 71 M N 3.412 123.037 119.600 0.042 0.000 2.125 71 M HA 0.367 5.137 4.480 0.483 0.000 0.321 71 M C -0.564 175.726 176.300 -0.017 0.000 0.983 71 M CA -0.398 54.891 55.300 -0.019 0.000 0.934 71 M CB 0.951 33.501 32.600 -0.084 0.000 1.542 71 M HN 0.696 nan 8.290 nan 0.000 0.424 72 K N 5.699 126.085 120.400 -0.023 0.000 2.227 72 K HA 0.528 5.138 4.320 0.483 0.000 0.280 72 K C -1.489 175.044 176.600 -0.111 0.000 1.041 72 K CA -0.307 55.949 56.287 -0.051 0.000 0.905 72 K CB 0.730 33.217 32.500 -0.022 0.000 1.068 72 K HN 0.740 nan 8.250 nan 0.000 0.470 73 I N 6.478 126.954 120.570 -0.157 0.000 2.382 73 I HA 0.260 4.720 4.170 0.483 0.000 0.286 73 I C -0.704 175.238 176.117 -0.291 0.000 1.002 73 I CA -0.705 60.415 61.300 -0.300 0.000 1.135 73 I CB 1.243 39.122 38.000 -0.202 0.000 1.288 73 I HN 0.384 nan 8.210 nan 0.000 0.448 74 L N 5.111 126.106 121.223 -0.380 0.000 2.322 74 L HA 0.445 5.075 4.340 0.483 0.000 0.281 74 L C -0.237 176.435 176.870 -0.329 0.000 1.014 74 L CA -0.698 53.994 54.840 -0.247 0.000 0.815 74 L CB 1.651 43.601 42.059 -0.181 0.000 1.247 74 L HN 0.535 nan 8.230 nan 0.000 0.421 75 D N 3.127 123.421 120.400 -0.177 0.000 2.325 75 D HA 0.074 5.004 4.640 0.483 0.000 0.251 75 D C 0.803 176.986 176.300 -0.196 0.000 1.196 75 D CA -0.066 53.829 54.000 -0.174 0.000 0.866 75 D CB 1.327 42.083 40.800 -0.073 0.000 1.101 75 D HN 0.456 nan 8.370 nan 0.000 0.476 76 K N 2.454 122.673 120.400 -0.300 0.000 2.074 76 K HA -0.211 4.398 4.320 0.483 0.000 0.209 76 K C 1.864 178.437 176.600 -0.045 0.000 1.048 76 K CA 1.415 57.497 56.287 -0.342 0.000 0.926 76 K CB 0.172 32.481 32.500 -0.318 0.000 0.713 76 K HN 0.569 nan 8.250 nan 0.000 0.444 77 Q N 0.536 120.322 119.800 -0.024 0.000 2.119 77 Q HA -0.131 4.499 4.340 0.483 0.000 0.201 77 Q C 1.924 177.935 176.000 0.018 0.000 0.972 77 Q CA 1.258 57.073 55.803 0.019 0.000 0.847 77 Q CB 0.004 28.747 28.738 0.009 0.000 0.903 77 Q HN 0.270 nan 8.270 nan 0.000 0.433 78 K N 0.134 120.541 120.400 0.012 0.000 2.097 78 K HA -0.085 4.525 4.320 0.483 0.000 0.205 78 K C 2.118 178.709 176.600 -0.015 0.000 1.050 78 K CA 1.130 57.443 56.287 0.043 0.000 0.938 78 K CB -0.047 32.517 32.500 0.106 0.000 0.718 78 K HN 0.011 nan 8.250 nan 0.000 0.442 79 V N 1.252 121.112 119.914 -0.089 0.000 2.343 79 V HA -0.233 4.177 4.120 0.483 0.000 0.247 79 V C 2.307 178.335 176.094 -0.110 0.000 1.051 79 V CA 1.527 63.659 62.300 -0.281 0.000 1.036 79 V CB -0.379 31.346 31.823 -0.163 0.000 0.654 79 V HN 0.077 nan 8.190 nan 0.000 0.451 80 V N -0.382 119.550 119.914 0.031 0.000 2.295 80 V HA -0.288 4.121 4.120 0.483 0.000 0.246 80 V C 2.437 178.518 176.094 -0.023 0.000 1.049 80 V CA 2.113 64.420 62.300 0.011 0.000 1.024 80 V CB -0.706 31.144 31.823 0.044 0.000 0.648 80 V HN 0.511 nan 8.190 nan 0.000 0.447 81 K N -0.345 120.050 120.400 -0.009 0.000 2.103 81 K HA -0.085 4.524 4.320 0.483 0.000 0.207 81 K C 1.781 178.378 176.600 -0.005 0.000 1.048 81 K CA 1.274 57.561 56.287 -0.001 0.000 0.930 81 K CB -0.201 32.310 32.500 0.018 0.000 0.716 81 K HN 0.370 nan 8.250 nan 0.000 0.444 82 L N 0.731 121.938 121.223 -0.027 0.000 2.612 82 L HA 0.061 4.690 4.340 0.483 0.000 0.230 82 L C -0.127 176.719 176.870 -0.041 0.000 1.140 82 L CA 0.130 54.962 54.840 -0.013 0.000 0.896 82 L CB -0.052 42.016 42.059 0.015 0.000 1.065 82 L HN 0.128 nan 8.230 nan 0.000 0.447 83 K N 0.233 120.593 120.400 -0.066 0.000 3.096 83 K HA -0.207 4.403 4.320 0.483 0.000 0.266 83 K C 0.078 176.615 176.600 -0.105 0.000 1.043 83 K CA 0.180 56.421 56.287 -0.076 0.000 0.758 83 K CB -1.082 31.388 32.500 -0.050 0.000 1.260 83 K HN 0.303 nan 8.250 nan 0.000 0.481 84 Q N -0.385 119.328 119.800 -0.145 0.000 2.186 84 Q HA 0.250 4.880 4.340 0.483 0.000 0.241 84 Q C 1.438 177.406 176.000 -0.054 0.000 0.849 84 Q CA -0.005 55.724 55.803 -0.124 0.000 1.053 84 Q CB 0.228 28.770 28.738 -0.326 0.000 1.146 84 Q HN 0.482 nan 8.270 nan 0.000 0.475 85 I N 0.088 120.620 120.570 -0.063 0.000 2.113 85 I HA -0.284 4.175 4.170 0.483 0.000 0.238 85 I C 2.273 178.399 176.117 0.015 0.000 1.070 85 I CA 1.330 62.607 61.300 -0.038 0.000 1.332 85 I CB 0.026 37.865 38.000 -0.268 0.000 1.044 85 I HN 0.169 nan 8.210 nan 0.000 0.402 86 E N 0.587 120.757 120.200 -0.051 0.000 2.077 86 E HA -0.233 4.406 4.350 0.483 0.000 0.193 86 E C 2.079 178.778 176.600 0.165 0.000 0.989 86 E CA 1.667 58.077 56.400 0.016 0.000 0.800 86 E CB -0.219 29.457 29.700 -0.039 0.000 0.746 86 E HN 0.534 nan 8.360 nan 0.000 0.452 87 H N -1.545 117.603 119.070 0.131 0.000 2.387 87 H HA -0.062 4.785 4.556 0.486 0.000 0.299 87 H C 1.759 177.201 175.328 0.191 0.000 1.090 87 H CA 1.366 57.523 56.048 0.182 0.000 1.332 87 H CB 0.212 30.108 29.762 0.223 0.000 1.386 87 H HN 0.152 nan 8.280 nan 0.000 0.516 88 T N 0.714 115.450 114.554 0.304 0.000 2.857 88 T HA -0.053 4.587 4.350 0.483 0.000 0.266 88 T C 2.126 177.035 174.700 0.348 0.000 1.048 88 T CA 0.571 62.853 62.100 0.304 0.000 1.139 88 T CB -0.061 68.972 68.868 0.276 0.000 0.874 88 T HN 0.215 nan 8.240 nan 0.000 0.455 89 L N 1.147 122.561 121.223 0.319 0.000 2.093 89 L HA -0.099 4.531 4.340 0.483 0.000 0.208 89 L C 2.553 179.550 176.870 0.212 0.000 1.085 89 L CA 0.862 55.862 54.840 0.267 0.000 0.755 89 L CB -0.655 41.512 42.059 0.179 0.000 0.904 89 L HN 0.200 nan 8.230 nan 0.000 0.435 90 N N 0.270 119.124 118.700 0.256 0.000 2.043 90 N HA -0.250 4.780 4.740 0.483 0.000 0.193 90 N C 1.738 177.438 175.510 0.317 0.000 1.037 90 N CA 1.560 54.794 53.050 0.307 0.000 0.851 90 N CB -0.265 38.422 38.487 0.332 0.000 1.027 90 N HN 0.407 nan 8.380 nan 0.000 0.422 91 E N 0.978 121.358 120.200 0.301 0.000 2.038 91 E HA -0.221 4.418 4.350 0.483 0.000 0.195 91 E C 1.921 178.655 176.600 0.223 0.000 1.000 91 E CA 1.243 57.826 56.400 0.306 0.000 0.803 91 E CB 0.024 29.891 29.700 0.279 0.000 0.750 91 E HN 0.115 nan 8.360 nan 0.000 0.448 92 K N 0.984 121.477 120.400 0.156 0.000 2.026 92 K HA -0.197 4.413 4.320 0.483 0.000 0.208 92 K C 2.324 178.901 176.600 -0.039 0.000 1.048 92 K CA 1.439 57.712 56.287 -0.023 0.000 0.929 92 K CB -0.294 32.038 32.500 -0.280 0.000 0.713 92 K HN 0.064 nan 8.250 nan 0.000 0.439 93 R N 0.400 120.909 120.500 0.016 0.000 2.096 93 R HA -0.053 4.577 4.340 0.483 0.000 0.235 93 R C 2.445 178.864 176.300 0.199 0.000 1.127 93 R CA 1.377 57.478 56.100 0.001 0.000 0.968 93 R CB -0.162 30.082 30.300 -0.093 0.000 0.861 93 R HN 0.225 nan 8.270 nan 0.000 0.440 94 I N 0.324 121.106 120.570 0.354 0.000 2.233 94 I HA -0.269 4.191 4.170 0.483 0.000 0.243 94 I C 2.095 178.370 176.117 0.263 0.000 1.093 94 I CA 1.051 62.632 61.300 0.467 0.000 1.380 94 I CB -0.136 38.179 38.000 0.525 0.000 1.067 94 I HN 0.198 nan 8.210 nan 0.000 0.413 95 L N 0.572 121.849 121.223 0.090 0.000 2.201 95 L HA -0.211 4.419 4.340 0.483 0.000 0.212 95 L C 2.552 179.409 176.870 -0.021 0.000 1.105 95 L CA 1.046 55.843 54.840 -0.071 0.000 0.775 95 L CB -0.455 41.527 42.059 -0.128 0.000 0.913 95 L HN 0.401 nan 8.230 nan 0.000 0.440 96 Q N -0.373 119.421 119.800 -0.009 0.000 2.378 96 Q HA -0.028 4.602 4.340 0.483 0.000 0.205 96 Q C 1.685 177.685 176.000 -0.000 0.000 0.954 96 Q CA 1.372 57.153 55.803 -0.036 0.000 0.901 96 Q CB -0.183 28.504 28.738 -0.085 0.000 0.981 96 Q HN 0.298 nan 8.270 nan 0.000 0.483 97 A N 0.578 123.436 122.820 0.064 0.000 2.140 97 A HA 0.355 4.965 4.320 0.483 0.000 0.209 97 A C 0.874 178.643 177.584 0.309 0.000 1.181 97 A CA 0.258 52.328 52.037 0.056 0.000 0.824 97 A CB -0.005 18.862 19.000 -0.223 0.000 0.879 97 A HN 0.337 nan 8.150 nan 0.000 0.480 98 V N -0.740 119.396 119.914 0.369 0.000 3.133 98 V HA 0.441 4.851 4.120 0.483 0.000 0.305 98 V C -0.228 176.028 176.094 0.270 0.000 1.084 98 V CA -0.484 62.076 62.300 0.433 0.000 1.089 98 V CB 1.197 33.229 31.823 0.348 0.000 1.073 98 V HN 0.479 nan 8.190 nan 0.000 0.477 99 N N 1.357 120.231 118.700 0.290 0.000 2.752 99 N HA 0.388 5.418 4.740 0.483 0.000 0.268 99 N C -2.262 173.271 175.510 0.039 0.000 1.190 99 N CA -0.348 52.780 53.050 0.131 0.000 0.897 99 N CB 1.736 40.300 38.487 0.128 0.000 1.515 99 N HN 0.751 nan 8.380 nan 0.000 0.567 100 F N 3.958 123.742 119.950 -0.277 0.000 2.665 100 F HA 0.484 5.283 4.527 0.454 0.000 0.308 100 F C -2.060 173.498 175.800 -0.403 0.000 1.112 100 F CA -1.523 56.217 58.000 -0.434 0.000 0.972 100 F CB 1.959 40.509 39.000 -0.750 0.000 1.295 100 F HN 0.242 nan 8.300 nan 0.000 0.440 101 P HA -0.082 nan 4.420 nan 0.000 0.221 101 P C 0.262 177.038 177.300 -0.873 0.000 1.145 101 P CA 1.529 63.933 63.100 -1.160 0.000 0.795 101 P CB -0.027 30.543 31.700 -1.883 0.000 0.775 102 F N -1.768 118.139 119.950 -0.071 0.000 2.708 102 F HA 0.327 4.893 4.527 0.065 0.000 0.300 102 F C 0.642 176.528 175.800 0.143 0.000 1.118 102 F CA -0.537 57.508 58.000 0.075 0.000 1.307 102 F CB -0.380 38.698 39.000 0.130 0.000 0.986 102 F HN -0.230 nan 8.300 nan 0.000 0.522 103 L N 0.218 121.552 121.223 0.185 0.000 2.370 103 L HA 0.543 5.173 4.340 0.483 0.000 0.266 103 L C 0.077 176.986 176.870 0.065 0.000 1.002 103 L CA -0.903 54.029 54.840 0.153 0.000 0.818 103 L CB 2.494 44.639 42.059 0.144 0.000 1.325 103 L HN 0.039 nan 8.230 nan 0.000 0.418 104 T N -1.236 113.350 114.554 0.053 0.000 2.929 104 T HA 0.300 4.940 4.350 0.483 0.000 0.331 104 T C -0.095 174.593 174.700 -0.018 0.000 1.120 104 T CA -0.950 61.172 62.100 0.038 0.000 0.973 104 T CB 0.314 69.235 68.868 0.088 0.000 1.036 104 T HN 0.617 nan 8.240 nan 0.000 0.502 105 K N 3.664 124.048 120.400 -0.026 0.000 2.286 105 K HA 0.261 4.870 4.320 0.483 0.000 0.256 105 K C -0.221 176.345 176.600 -0.056 0.000 0.999 105 K CA -0.732 55.527 56.287 -0.047 0.000 0.908 105 K CB 0.438 32.925 32.500 -0.021 0.000 0.981 105 K HN 0.528 nan 8.250 nan 0.000 0.500 106 L N 2.596 123.774 121.223 -0.075 0.000 2.360 106 L HA 0.029 4.659 4.340 0.483 0.000 0.276 106 L C 1.317 178.079 176.870 -0.180 0.000 1.121 106 L CA -0.390 54.392 54.840 -0.095 0.000 0.845 106 L CB 0.843 42.852 42.059 -0.083 0.000 1.143 106 L HN 0.780 nan 8.230 nan 0.000 0.452 107 E N 2.976 123.007 120.200 -0.281 0.000 2.122 107 E HA 0.094 4.733 4.350 0.483 0.000 0.190 107 E C -0.312 175.686 176.600 -1.004 0.000 0.977 107 E CA 1.045 57.056 56.400 -0.650 0.000 0.820 107 E CB 0.220 29.445 29.700 -0.792 0.000 0.770 107 E HN 0.380 nan 8.360 nan 0.000 0.462 108 F N -0.692 119.206 119.950 -0.086 0.000 2.645 108 F HA 0.372 5.190 4.527 0.486 0.000 0.310 108 F C -0.129 175.708 175.800 0.062 0.000 1.102 108 F CA -1.107 56.920 58.000 0.045 0.000 0.952 108 F CB 1.861 40.972 39.000 0.185 0.000 1.326 108 F HN -0.281 nan 8.300 nan 0.000 0.456 109 S N 1.198 117.109 115.700 0.352 0.000 2.556 109 S HA 0.945 5.704 4.470 0.483 0.000 0.271 109 S C -1.388 173.474 174.600 0.437 0.000 1.135 109 S CA -0.694 57.629 58.200 0.205 0.000 0.858 109 S CB 2.422 65.597 63.200 -0.041 0.000 1.114 109 S HN 0.991 nan 8.310 nan 0.000 0.468 110 F N -1.412 118.761 119.950 0.372 0.000 2.858 110 F HA 0.825 5.642 4.527 0.483 0.000 0.319 110 F C -1.488 174.571 175.800 0.432 0.000 1.166 110 F CA -1.090 57.110 58.000 0.333 0.000 0.899 110 F CB 0.893 39.991 39.000 0.164 0.000 1.332 110 F HN 0.918 nan 8.300 nan 0.000 0.461 111 K N -0.182 120.498 120.400 0.467 0.000 2.509 111 K HA 0.751 5.361 4.320 0.483 0.000 0.266 111 K C -2.169 174.601 176.600 0.283 0.000 0.987 111 K CA -0.703 55.742 56.287 0.264 0.000 0.868 111 K CB 2.962 35.469 32.500 0.010 0.000 1.421 111 K HN 0.790 nan 8.250 nan 0.000 0.444 112 D N -0.673 119.858 120.400 0.218 0.000 2.801 112 D HA 0.167 5.097 4.640 0.483 0.000 0.277 112 D C 0.288 176.631 176.300 0.071 0.000 1.125 112 D CA -0.678 53.409 54.000 0.145 0.000 1.102 112 D CB 0.131 41.023 40.800 0.154 0.000 1.400 112 D HN 0.648 nan 8.370 nan 0.000 0.601 113 N N -1.027 117.710 118.700 0.062 0.000 2.149 113 N HA -0.124 4.905 4.740 0.483 0.000 0.188 113 N C 1.120 176.632 175.510 0.004 0.000 1.019 113 N CA 1.396 54.468 53.050 0.037 0.000 0.857 113 N CB 0.012 38.523 38.487 0.041 0.000 0.997 113 N HN 0.217 nan 8.380 nan 0.000 0.426 114 S N -0.657 115.037 115.700 -0.010 0.000 2.527 114 S HA 0.178 4.938 4.470 0.483 0.000 0.227 114 S C 0.166 174.667 174.600 -0.165 0.000 1.059 114 S CA -0.098 58.067 58.200 -0.058 0.000 0.919 114 S CB 0.389 63.572 63.200 -0.028 0.000 0.805 114 S HN 0.253 nan 8.310 nan 0.000 0.500 115 N N 0.635 119.202 118.700 -0.222 0.000 2.380 115 N HA 0.538 5.567 4.740 0.483 0.000 0.290 115 N C -1.416 173.678 175.510 -0.693 0.000 1.236 115 N CA -0.452 52.295 53.050 -0.506 0.000 0.780 115 N CB 1.500 39.567 38.487 -0.699 0.000 1.438 115 N HN 0.061 nan 8.380 nan 0.000 0.491 116 L N 1.100 121.767 121.223 -0.926 0.000 2.334 116 L HA 0.535 5.164 4.340 0.483 0.000 0.276 116 L C -1.170 175.130 176.870 -0.950 0.000 1.014 116 L CA -0.784 53.447 54.840 -1.014 0.000 0.815 116 L CB 0.822 42.073 42.059 -1.348 0.000 1.268 116 L HN 0.423 nan 8.230 nan 0.000 0.428 117 Y N 2.342 122.359 120.300 -0.473 0.000 2.391 117 Y HA 0.620 5.458 4.550 0.481 0.000 0.341 117 Y C -0.207 175.481 175.900 -0.353 0.000 0.965 117 Y CA -0.669 57.095 58.100 -0.559 0.000 1.067 117 Y CB 2.140 39.854 38.460 -1.243 0.000 1.199 117 Y HN 0.402 nan 8.280 nan 0.000 0.450 118 M N 4.122 123.684 119.600 -0.062 0.000 2.197 118 M HA 0.567 5.337 4.480 0.483 0.000 0.301 118 M C -1.525 174.756 176.300 -0.031 0.000 0.987 118 M CA -0.836 54.462 55.300 -0.004 0.000 0.921 118 M CB 2.020 34.658 32.600 0.063 0.000 1.569 118 M HN 0.331 nan 8.290 nan 0.000 0.431 119 V N 4.701 124.605 119.914 -0.017 0.000 2.417 119 V HA 0.632 5.041 4.120 0.483 0.000 0.291 119 V C -0.315 175.767 176.094 -0.021 0.000 1.024 119 V CA -0.392 61.891 62.300 -0.028 0.000 0.861 119 V CB 1.846 33.645 31.823 -0.040 0.000 0.985 119 V HN 0.912 nan 8.190 nan 0.000 0.436 120 M N 2.253 121.898 119.600 0.075 0.000 2.593 120 M HA 0.446 5.215 4.480 0.483 0.000 0.290 120 M C -0.237 176.268 176.300 0.342 0.000 1.244 120 M CA -0.561 54.817 55.300 0.131 0.000 0.857 120 M CB 2.460 35.130 32.600 0.117 0.000 1.738 120 M HN 0.718 nan 8.290 nan 0.000 0.461 121 E N 1.514 121.903 120.200 0.314 0.000 2.652 121 E HA -0.115 4.525 4.350 0.483 0.000 0.255 121 E C -1.559 175.245 176.600 0.340 0.000 0.952 121 E CA 0.225 56.836 56.400 0.352 0.000 0.947 121 E CB 0.529 30.349 29.700 0.200 0.000 0.912 121 E HN 0.480 nan 8.360 nan 0.000 0.489 122 Y N 3.679 124.105 120.300 0.210 0.000 2.377 122 Y HA 0.335 5.185 4.550 0.500 0.000 0.330 122 Y C -0.524 175.485 175.900 0.183 0.000 1.108 122 Y CA -0.699 57.512 58.100 0.185 0.000 1.308 122 Y CB 0.879 39.435 38.460 0.160 0.000 1.216 122 Y HN 0.486 nan 8.280 nan 0.000 0.518 123 A N 9.581 132.252 122.820 -0.248 0.000 2.322 123 A HA 0.412 5.022 4.320 0.483 0.000 0.327 123 A C -2.100 175.220 177.584 -0.441 0.000 1.394 123 A CA -1.513 50.386 52.037 -0.231 0.000 0.921 123 A CB 0.183 19.200 19.000 0.029 0.000 1.153 123 A HN 0.700 nan 8.150 nan 0.000 0.523 124 P HA -0.005 nan 4.420 nan 0.000 0.241 124 P C 1.290 178.671 177.300 0.135 0.000 1.191 124 P CA 1.083 64.054 63.100 -0.216 0.000 0.771 124 P CB 0.258 31.998 31.700 0.067 0.000 0.929 125 G N -0.214 108.614 108.800 0.046 0.000 2.598 125 G HA2 0.268 4.517 3.960 0.483 0.000 0.215 125 G HA3 0.268 4.517 3.960 0.483 0.000 0.215 125 G C 0.875 175.822 174.900 0.077 0.000 1.131 125 G CA 0.487 45.632 45.100 0.076 0.000 0.785 125 G HN 0.604 nan 8.290 nan 0.000 0.539 126 G N -0.320 108.347 108.800 -0.222 0.000 2.725 126 G HA2 -0.183 4.067 3.960 0.483 0.000 0.220 126 G HA3 -0.183 4.067 3.960 0.483 0.000 0.220 126 G C -0.433 174.374 174.900 -0.154 0.000 1.357 126 G CA -0.394 44.295 45.100 -0.684 0.000 0.866 126 G HN 0.454 nan 8.290 nan 0.000 0.548 127 E N -0.201 119.931 120.200 -0.114 0.000 2.338 127 E HA 0.325 4.965 4.350 0.483 0.000 0.272 127 E C 1.683 178.418 176.600 0.225 0.000 1.029 127 E CA -0.125 56.335 56.400 0.101 0.000 0.872 127 E CB 1.111 30.908 29.700 0.161 0.000 1.015 127 E HN 0.547 nan 8.360 nan 0.000 0.417 128 M N 3.859 123.579 119.600 0.201 0.000 2.144 128 M HA -0.213 4.556 4.480 0.483 0.000 0.260 128 M C 1.768 178.223 176.300 0.258 0.000 1.067 128 M CA 1.644 57.079 55.300 0.225 0.000 1.095 128 M CB -0.129 32.521 32.600 0.084 0.000 1.365 128 M HN 0.733 nan 8.290 nan 0.000 0.406 129 F N 0.776 120.779 119.950 0.087 0.000 2.087 129 F HA -0.301 4.512 4.527 0.476 0.000 0.299 129 F C 2.158 177.970 175.800 0.020 0.000 1.100 129 F CA 2.401 60.429 58.000 0.047 0.000 1.226 129 F CB -0.704 38.319 39.000 0.039 0.000 0.983 129 F HN 0.175 nan 8.300 nan 0.000 0.479 130 S N -0.591 115.126 115.700 0.028 0.000 2.359 130 S HA -0.260 4.499 4.470 0.483 0.000 0.224 130 S C 1.648 176.080 174.600 -0.279 0.000 1.035 130 S CA 1.792 59.883 58.200 -0.182 0.000 1.018 130 S CB -0.749 62.346 63.200 -0.175 0.000 0.876 130 S HN 0.624 nan 8.310 nan 0.000 0.448 131 H N 0.305 119.354 119.070 -0.035 0.000 2.363 131 H HA 0.100 4.947 4.556 0.485 0.000 0.301 131 H C 2.056 177.360 175.328 -0.040 0.000 1.074 131 H CA 1.051 57.081 56.048 -0.029 0.000 1.354 131 H CB -0.279 29.491 29.762 0.013 0.000 1.397 131 H HN 0.144 nan 8.280 nan 0.000 0.516 132 L N 0.799 122.048 121.223 0.045 0.000 2.017 132 L HA -0.149 4.481 4.340 0.483 0.000 0.208 132 L C 2.035 178.701 176.870 -0.339 0.000 1.073 132 L CA 1.643 56.289 54.840 -0.323 0.000 0.745 132 L CB -0.268 41.525 42.059 -0.444 0.000 0.894 132 L HN 0.081 nan 8.230 nan 0.000 0.432 133 R N -0.404 119.857 120.500 -0.399 0.000 2.075 133 R HA -0.138 4.492 4.340 0.483 0.000 0.232 133 R C 2.397 178.554 176.300 -0.238 0.000 1.126 133 R CA 1.606 57.477 56.100 -0.381 0.000 0.963 133 R CB -0.756 29.187 30.300 -0.596 0.000 0.858 133 R HN 0.465 nan 8.270 nan 0.000 0.435 134 R N 0.554 120.932 120.500 -0.203 0.000 2.066 134 R HA -0.043 4.587 4.340 0.483 0.000 0.232 134 R C 2.041 178.288 176.300 -0.087 0.000 1.131 134 R CA 1.204 57.228 56.100 -0.126 0.000 0.955 134 R CB -0.068 30.166 30.300 -0.110 0.000 0.851 134 R HN 0.030 nan 8.270 nan 0.000 0.432 135 I N -0.185 120.343 120.570 -0.070 0.000 2.546 135 I HA 0.013 4.473 4.170 0.483 0.000 0.255 135 I C 1.872 177.948 176.117 -0.067 0.000 1.163 135 I CA 1.704 62.981 61.300 -0.038 0.000 1.457 135 I CB -0.760 37.259 38.000 0.031 0.000 1.092 135 I HN 0.678 nan 8.210 nan 0.000 0.434 136 G N 1.622 110.346 108.800 -0.127 0.000 2.850 136 G HA2 -0.248 4.001 3.960 0.483 0.000 0.207 136 G HA3 -0.248 4.001 3.960 0.483 0.000 0.207 136 G C 0.549 175.332 174.900 -0.196 0.000 1.302 136 G CA 0.138 45.160 45.100 -0.130 0.000 0.832 136 G HN 0.551 nan 8.290 nan 0.000 0.543 137 R N -1.057 119.323 120.500 -0.200 0.000 2.716 137 R HA 0.702 5.332 4.340 0.483 0.000 0.271 137 R C -1.522 174.701 176.300 -0.129 0.000 1.028 137 R CA -1.026 54.908 56.100 -0.276 0.000 0.883 137 R CB 0.474 30.683 30.300 -0.152 0.000 1.250 137 R HN 0.259 nan 8.270 nan 0.000 0.465 138 F N 0.955 120.822 119.950 -0.138 0.000 2.425 138 F HA 0.456 5.273 4.527 0.483 0.000 0.331 138 F C 0.991 176.740 175.800 -0.085 0.000 1.085 138 F CA -1.230 56.650 58.000 -0.199 0.000 1.028 138 F CB 1.909 40.669 39.000 -0.400 0.000 1.177 138 F HN 0.751 nan 8.300 nan 0.000 0.487 139 S N 0.988 116.793 115.700 0.175 0.000 2.580 139 S HA 0.064 4.824 4.470 0.483 0.000 0.266 139 S C 0.956 175.616 174.600 0.100 0.000 1.354 139 S CA -0.375 57.879 58.200 0.091 0.000 1.008 139 S CB 0.556 63.786 63.200 0.050 0.000 0.898 139 S HN 0.693 nan 8.310 nan 0.000 0.555 140 E N 1.342 121.581 120.200 0.066 0.000 2.051 140 E HA -0.097 4.542 4.350 0.483 0.000 0.192 140 E C -0.755 175.824 176.600 -0.036 0.000 0.991 140 E CA 1.387 57.853 56.400 0.110 0.000 0.799 140 E CB -1.363 28.431 29.700 0.157 0.000 0.748 140 E HN 0.607 nan 8.360 nan 0.000 0.449 141 P HA -0.175 nan 4.420 nan 0.000 0.216 141 P C 1.081 178.290 177.300 -0.152 0.000 1.150 141 P CA 1.311 64.285 63.100 -0.210 0.000 0.837 141 P CB -0.066 31.516 31.700 -0.196 0.000 0.786 142 H N -0.558 118.379 119.070 -0.222 0.000 2.299 142 H HA -0.054 4.787 4.556 0.475 0.000 0.302 142 H C 1.913 177.066 175.328 -0.292 0.000 1.078 142 H CA 1.199 57.040 56.048 -0.345 0.000 1.323 142 H CB -0.162 29.404 29.762 -0.326 0.000 1.381 142 H HN -0.017 nan 8.280 nan 0.000 0.498 143 A N 1.211 124.105 122.820 0.124 0.000 1.902 143 A HA -0.202 4.407 4.320 0.483 0.000 0.217 143 A C 2.376 180.132 177.584 0.286 0.000 1.181 143 A CA 1.572 53.773 52.037 0.274 0.000 0.623 143 A CB -0.692 18.497 19.000 0.314 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.443 144 R N -1.575 118.993 120.500 0.115 0.000 2.091 144 R HA -0.186 4.444 4.340 0.483 0.000 0.238 144 R C 1.971 178.282 176.300 0.019 0.000 1.136 144 R CA 1.965 57.977 56.100 -0.147 0.000 0.959 144 R CB -0.494 29.316 30.300 -0.816 0.000 0.856 144 R HN 0.501 nan 8.270 nan 0.000 0.437 145 F N 0.583 120.398 119.950 -0.225 0.000 2.102 145 F HA -0.242 4.593 4.527 0.514 0.000 0.298 145 F C 1.509 177.218 175.800 -0.153 0.000 1.105 145 F CA 1.454 59.283 58.000 -0.285 0.000 1.239 145 F CB -0.429 38.286 39.000 -0.474 0.000 0.991 145 F HN 0.011 nan 8.300 nan 0.000 0.474 146 Y N 0.535 120.806 120.300 -0.048 0.000 2.145 146 Y HA -0.066 4.770 4.550 0.478 0.000 0.286 146 Y C 2.702 178.555 175.900 -0.079 0.000 1.145 146 Y CA 0.684 58.700 58.100 -0.139 0.000 1.148 146 Y CB -1.714 36.786 38.460 0.067 0.000 0.981 146 Y HN 0.163 nan 8.280 nan 0.000 0.507 147 A N 0.242 123.232 122.820 0.283 0.000 1.908 147 A HA -0.149 4.461 4.320 0.483 0.000 0.218 147 A C 2.542 180.312 177.584 0.310 0.000 1.181 147 A CA 2.085 54.338 52.037 0.360 0.000 0.627 147 A CB -1.261 18.111 19.000 0.621 0.000 0.818 147 A HN 0.398 nan 8.150 nan 0.000 0.445 148 A N -0.628 122.347 122.820 0.257 0.000 1.892 148 A HA -0.280 4.329 4.320 0.483 0.000 0.218 148 A C 2.115 179.758 177.584 0.099 0.000 1.188 148 A CA 1.895 54.029 52.037 0.162 0.000 0.631 148 A CB -0.670 18.221 19.000 -0.181 0.000 0.822 148 A HN 0.671 nan 8.150 nan 0.000 0.447 149 Q N -0.792 118.874 119.800 -0.224 0.000 2.124 149 Q HA -0.116 4.513 4.340 0.483 0.000 0.202 149 Q C 1.959 177.835 176.000 -0.207 0.000 0.977 149 Q CA 1.278 56.780 55.803 -0.503 0.000 0.850 149 Q CB -0.241 27.921 28.738 -0.960 0.000 0.901 149 Q HN 0.638 nan 8.270 nan 0.000 0.429 150 I N -0.093 120.376 120.570 -0.168 0.000 2.286 150 I HA -0.179 4.281 4.170 0.483 0.000 0.245 150 I C 2.252 178.176 176.117 -0.320 0.000 1.104 150 I CA 0.951 62.040 61.300 -0.351 0.000 1.397 150 I CB -1.084 36.668 38.000 -0.414 0.000 1.072 150 I HN 0.058 nan 8.210 nan 0.000 0.417 151 V N 1.254 121.180 119.914 0.019 0.000 2.332 151 V HA -0.260 4.149 4.120 0.483 0.000 0.248 151 V C 2.640 178.852 176.094 0.197 0.000 1.055 151 V CA 1.570 63.998 62.300 0.213 0.000 1.038 151 V CB -0.565 31.338 31.823 0.134 0.000 0.651 151 V HN 0.317 nan 8.190 nan 0.000 0.450 152 L N -0.467 120.895 121.223 0.231 0.000 2.056 152 L HA -0.161 4.469 4.340 0.483 0.000 0.207 152 L C 2.634 179.707 176.870 0.338 0.000 1.078 152 L CA 1.973 57.038 54.840 0.376 0.000 0.749 152 L CB -0.978 41.481 42.059 0.667 0.000 0.901 152 L HN 0.345 nan 8.230 nan 0.000 0.433 153 T N -0.385 114.362 114.554 0.323 0.000 2.777 153 T HA -0.121 4.519 4.350 0.483 0.000 0.266 153 T C 1.699 176.454 174.700 0.092 0.000 1.040 153 T CA 1.102 63.293 62.100 0.153 0.000 1.141 153 T CB -0.208 68.804 68.868 0.239 0.000 0.868 153 T HN 0.055 nan 8.240 nan 0.000 0.444 154 F N 1.580 121.412 119.950 -0.196 0.000 2.186 154 F HA 0.055 4.880 4.527 0.496 0.000 0.299 154 F C 2.471 177.992 175.800 -0.464 0.000 1.090 154 F CA 0.364 58.018 58.000 -0.577 0.000 1.307 154 F CB -1.020 37.410 39.000 -0.950 0.000 1.019 154 F HN 0.295 nan 8.300 nan 0.000 0.489 155 E N -0.596 119.680 120.200 0.127 0.000 2.051 155 E HA -0.295 4.345 4.350 0.483 0.000 0.192 155 E C 2.303 178.919 176.600 0.028 0.000 0.991 155 E CA 1.363 57.850 56.400 0.144 0.000 0.799 155 E CB -0.518 29.270 29.700 0.147 0.000 0.748 155 E HN 0.404 nan 8.360 nan 0.000 0.449 156 Y N 1.222 121.398 120.300 -0.207 0.000 2.070 156 Y HA -0.251 4.603 4.550 0.507 0.000 0.280 156 Y C 2.002 177.732 175.900 -0.284 0.000 1.148 156 Y CA 2.052 59.937 58.100 -0.359 0.000 1.125 156 Y CB -0.444 37.434 38.460 -0.970 0.000 0.975 156 Y HN 0.027 nan 8.280 nan 0.000 0.492 157 L N -0.527 120.564 121.223 -0.220 0.000 1.990 157 L HA -0.329 4.300 4.340 0.483 0.000 0.213 157 L C 2.514 179.256 176.870 -0.213 0.000 1.072 157 L CA 2.121 56.810 54.840 -0.251 0.000 0.755 157 L CB -0.979 41.046 42.059 -0.058 0.000 0.889 157 L HN 0.422 nan 8.230 nan 0.000 0.432 158 H N -0.917 118.031 119.070 -0.204 0.000 2.387 158 H HA -0.135 4.716 4.556 0.492 0.000 0.299 158 H C 2.556 177.767 175.328 -0.194 0.000 1.090 158 H CA 1.088 57.032 56.048 -0.174 0.000 1.332 158 H CB 0.069 29.796 29.762 -0.059 0.000 1.386 158 H HN 0.439 nan 8.280 nan 0.000 0.516 159 S N 1.070 116.717 115.700 -0.089 0.000 2.442 159 S HA -0.101 4.659 4.470 0.483 0.000 0.236 159 S C 1.743 176.174 174.600 -0.282 0.000 1.007 159 S CA 0.781 58.886 58.200 -0.158 0.000 0.965 159 S CB -0.420 62.687 63.200 -0.156 0.000 0.773 159 S HN 0.345 nan 8.310 nan 0.000 0.504 160 L N 1.303 122.255 121.223 -0.453 0.000 2.612 160 L HA 0.185 4.815 4.340 0.483 0.000 0.230 160 L C -0.099 176.494 176.870 -0.460 0.000 1.140 160 L CA 0.097 54.571 54.840 -0.610 0.000 0.896 160 L CB -0.647 40.729 42.059 -1.139 0.000 1.065 160 L HN 0.198 nan 8.230 nan 0.000 0.447 161 D N 0.238 120.461 120.400 -0.296 0.000 2.981 161 D HA -0.168 4.762 4.640 0.483 0.000 0.223 161 D C -0.096 176.070 176.300 -0.225 0.000 1.151 161 D CA 0.743 54.606 54.000 -0.228 0.000 0.827 161 D CB -1.394 39.281 40.800 -0.209 0.000 1.101 161 D HN 0.305 nan 8.370 nan 0.000 0.426 162 L N 0.739 121.834 121.223 -0.213 0.000 2.309 162 L HA 0.585 5.215 4.340 0.483 0.000 0.282 162 L C 0.675 177.508 176.870 -0.061 0.000 1.036 162 L CA -0.702 54.060 54.840 -0.131 0.000 0.806 162 L CB 1.975 43.966 42.059 -0.114 0.000 1.220 162 L HN 0.003 nan 8.230 nan 0.000 0.429 163 I N 1.321 121.845 120.570 -0.077 0.000 2.412 163 I HA 0.138 4.597 4.170 0.483 0.000 0.296 163 I C -0.145 175.935 176.117 -0.062 0.000 0.987 163 I CA -0.264 60.978 61.300 -0.098 0.000 1.180 163 I CB 2.016 39.938 38.000 -0.131 0.000 1.340 163 I HN 0.640 nan 8.210 nan 0.000 0.455 164 Y N 6.910 127.052 120.300 -0.264 0.000 2.284 164 Y HA 0.247 5.104 4.550 0.511 0.000 0.293 164 Y C 1.314 177.102 175.900 -0.187 0.000 1.140 164 Y CA 0.813 58.715 58.100 -0.331 0.000 1.153 164 Y CB 0.235 38.424 38.460 -0.451 0.000 1.114 164 Y HN 0.650 nan 8.280 nan 0.000 0.521 165 R N -0.134 120.144 120.500 -0.370 0.000 3.892 165 R HA -0.204 4.426 4.340 0.483 0.000 0.441 165 R C -0.905 175.248 176.300 -0.244 0.000 1.052 165 R CA 1.055 57.004 56.100 -0.251 0.000 1.190 165 R CB -2.149 28.056 30.300 -0.159 0.000 1.808 165 R HN 0.399 nan 8.270 nan 0.000 0.538 166 D N 0.379 120.453 120.400 -0.544 0.000 3.100 166 D HA 0.164 5.094 4.640 0.483 0.000 0.350 166 D C -1.092 175.195 176.300 -0.021 0.000 1.310 166 D CA -0.444 53.432 54.000 -0.207 0.000 0.741 166 D CB 0.422 41.147 40.800 -0.125 0.000 1.248 166 D HN 0.044 nan 8.370 nan 0.000 0.527 167 L N 2.265 123.626 121.223 0.230 0.000 2.410 167 L HA 0.400 5.029 4.340 0.483 0.000 0.273 167 L C -0.135 176.639 176.870 -0.160 0.000 1.152 167 L CA 0.768 55.807 54.840 0.333 0.000 0.855 167 L CB -0.067 42.299 42.059 0.511 0.000 1.129 167 L HN 0.271 nan 8.230 nan 0.000 0.463 168 K N 2.659 122.951 120.400 -0.180 0.000 2.736 168 K HA 0.368 4.978 4.320 0.483 0.000 0.290 168 K C -2.822 173.736 176.600 -0.069 0.000 1.033 168 K CA -1.309 54.705 56.287 -0.455 0.000 0.852 168 K CB 0.387 32.491 32.500 -0.661 0.000 1.494 168 K HN 0.042 nan 8.250 nan 0.000 0.378 169 P HA -0.140 nan 4.420 nan 0.000 0.219 169 P C 0.225 177.636 177.300 0.185 0.000 1.146 169 P CA 1.267 64.464 63.100 0.161 0.000 0.808 169 P CB 0.133 31.978 31.700 0.242 0.000 0.779 170 E N -1.023 119.244 120.200 0.112 0.000 2.338 170 E HA -0.085 4.555 4.350 0.483 0.000 0.197 170 E C 0.752 177.382 176.600 0.049 0.000 1.007 170 E CA 0.767 57.178 56.400 0.018 0.000 0.849 170 E CB -0.549 29.051 29.700 -0.167 0.000 0.774 170 E HN 0.249 nan 8.360 nan 0.000 0.506 171 N N -0.236 118.506 118.700 0.070 0.000 2.282 171 N HA 0.193 5.223 4.740 0.483 0.000 0.240 171 N C -0.979 174.619 175.510 0.146 0.000 1.182 171 N CA 0.051 53.171 53.050 0.116 0.000 0.874 171 N CB 0.769 39.337 38.487 0.135 0.000 1.126 171 N HN 0.037 nan 8.380 nan 0.000 0.516 172 L N 0.974 122.264 121.223 0.112 0.000 2.372 172 L HA 0.506 5.136 4.340 0.483 0.000 0.274 172 L C -0.679 176.236 176.870 0.074 0.000 0.988 172 L CA -0.469 54.419 54.840 0.079 0.000 0.833 172 L CB 1.475 43.548 42.059 0.023 0.000 1.236 172 L HN -0.172 nan 8.230 nan 0.000 0.410 173 M N 4.138 123.792 119.600 0.090 0.000 2.363 173 M HA 0.517 5.287 4.480 0.483 0.000 0.343 173 M C -0.277 176.060 176.300 0.061 0.000 1.165 173 M CA -0.561 54.797 55.300 0.097 0.000 1.046 173 M CB 1.922 34.609 32.600 0.145 0.000 1.648 173 M HN 0.368 nan 8.290 nan 0.000 0.452 174 I N 2.476 123.078 120.570 0.053 0.000 2.353 174 I HA 0.183 4.643 4.170 0.483 0.000 0.293 174 I C 0.193 176.332 176.117 0.036 0.000 0.992 174 I CA -0.733 60.592 61.300 0.041 0.000 1.268 174 I CB 1.279 39.301 38.000 0.036 0.000 1.387 174 I HN 0.645 nan 8.210 nan 0.000 0.478 175 D N 3.945 124.376 120.400 0.053 0.000 2.506 175 D HA 0.042 4.972 4.640 0.483 0.000 0.272 175 D C 0.685 176.962 176.300 -0.039 0.000 1.214 175 D CA -0.517 53.491 54.000 0.013 0.000 1.067 175 D CB 0.595 41.421 40.800 0.043 0.000 1.117 175 D HN 0.547 nan 8.370 nan 0.000 0.578 176 Q N -1.418 118.319 119.800 -0.104 0.000 2.226 176 Q HA -0.208 4.422 4.340 0.483 0.000 0.204 176 Q C 1.074 176.973 176.000 -0.169 0.000 0.975 176 Q CA 1.370 57.047 55.803 -0.210 0.000 0.866 176 Q CB 0.055 28.537 28.738 -0.428 0.000 0.915 176 Q HN 0.434 nan 8.270 nan 0.000 0.440 177 Q N -1.513 118.247 119.800 -0.066 0.000 2.320 177 Q HA 0.196 4.826 4.340 0.483 0.000 0.201 177 Q C 0.702 176.771 176.000 0.115 0.000 0.910 177 Q CA 0.644 56.459 55.803 0.020 0.000 0.946 177 Q CB 0.893 29.674 28.738 0.072 0.000 1.062 177 Q HN 0.520 nan 8.270 nan 0.000 0.503 178 G N -1.006 107.823 108.800 0.048 0.000 2.159 178 G HA2 -0.326 3.923 3.960 0.483 0.000 0.256 178 G HA3 -0.326 3.923 3.960 0.483 0.000 0.256 178 G C -0.219 174.845 174.900 0.273 0.000 0.977 178 G CA -0.071 45.056 45.100 0.045 0.000 0.652 178 G HN 0.293 nan 8.290 nan 0.000 0.531 179 Y N 0.503 120.924 120.300 0.201 0.000 2.289 179 Y HA 0.660 5.452 4.550 0.403 0.000 0.332 179 Y C 1.417 177.389 175.900 0.119 0.000 1.324 179 Y CA -0.254 57.971 58.100 0.209 0.000 1.478 179 Y CB 0.549 39.118 38.460 0.182 0.000 1.378 179 Y HN 0.400 nan 8.280 nan 0.000 0.558 180 I N -0.912 119.772 120.570 0.190 0.000 2.797 180 I HA 0.615 5.075 4.170 0.483 0.000 0.307 180 I C -1.207 175.019 176.117 0.181 0.000 1.033 180 I CA -1.333 60.020 61.300 0.088 0.000 1.071 180 I CB 2.078 40.026 38.000 -0.086 0.000 1.255 180 I HN 0.214 nan 8.210 nan 0.000 0.445 181 K N 4.146 124.635 120.400 0.148 0.000 2.323 181 K HA 0.455 5.065 4.320 0.483 0.000 0.259 181 K C -0.997 175.703 176.600 0.166 0.000 0.947 181 K CA -0.799 55.599 56.287 0.184 0.000 0.819 181 K CB 2.567 35.165 32.500 0.164 0.000 1.109 181 K HN 0.535 nan 8.250 nan 0.000 0.429 182 V N 3.870 123.901 119.914 0.194 0.000 2.372 182 V HA 0.104 4.514 4.120 0.483 0.000 0.261 182 V C 0.980 177.282 176.094 0.347 0.000 1.055 182 V CA -0.239 62.167 62.300 0.175 0.000 0.930 182 V CB 0.082 31.929 31.823 0.040 0.000 1.031 182 V HN 0.913 nan 8.190 nan 0.000 0.479 183 T N 0.547 115.307 114.554 0.344 0.000 2.855 183 T HA 0.387 5.027 4.350 0.483 0.000 0.275 183 T C -0.032 174.987 174.700 0.531 0.000 1.022 183 T CA -0.544 61.798 62.100 0.403 0.000 0.977 183 T CB 0.865 69.888 68.868 0.257 0.000 1.559 183 T HN 0.632 nan 8.240 nan 0.000 0.600 184 D N -0.003 120.636 120.400 0.399 0.000 2.828 184 D HA -0.135 4.795 4.640 0.483 0.000 0.241 184 D C -0.847 175.624 176.300 0.285 0.000 1.142 184 D CA 0.207 54.362 54.000 0.257 0.000 0.755 184 D CB -1.176 39.703 40.800 0.132 0.000 1.014 184 D HN 0.447 nan 8.370 nan 0.000 0.420 185 F N 0.334 120.374 119.950 0.150 0.000 2.676 185 F HA 0.212 5.014 4.527 0.459 0.000 0.300 185 F C 2.295 178.116 175.800 0.035 0.000 1.160 185 F CA 0.319 58.417 58.000 0.163 0.000 1.401 185 F CB 0.238 39.374 39.000 0.226 0.000 1.037 185 F HN 0.275 nan 8.300 nan 0.000 0.522 186 G N -0.596 108.200 108.800 -0.007 0.000 2.448 186 G HA2 -0.251 3.999 3.960 0.483 0.000 0.219 186 G HA3 -0.251 3.999 3.960 0.483 0.000 0.219 186 G C 1.144 175.916 174.900 -0.213 0.000 1.127 186 G CA 0.658 45.680 45.100 -0.130 0.000 0.766 186 G HN 0.287 nan 8.290 nan 0.000 0.552 187 F N 0.984 120.838 119.950 -0.161 0.000 2.653 187 F HA 0.595 5.412 4.527 0.483 0.000 0.304 187 F C 1.361 177.003 175.800 -0.262 0.000 1.092 187 F CA -1.343 56.455 58.000 -0.337 0.000 1.279 187 F CB -0.130 38.665 39.000 -0.342 0.000 1.044 187 F HN 0.139 nan 8.300 nan 0.000 0.564 188 A N 1.211 124.029 122.820 -0.003 0.000 2.371 188 A HA 0.521 5.130 4.320 0.483 0.000 0.257 188 A C 0.208 177.872 177.584 0.135 0.000 1.089 188 A CA -0.129 51.921 52.037 0.022 0.000 0.794 188 A CB 0.476 19.519 19.000 0.073 0.000 1.029 188 A HN 0.272 nan 8.150 nan 0.000 0.488 189 K N 0.985 121.447 120.400 0.103 0.000 2.542 189 K HA 0.385 4.995 4.320 0.483 0.000 0.259 189 K C -1.017 175.615 176.600 0.054 0.000 0.932 189 K CA -0.607 55.756 56.287 0.126 0.000 0.820 189 K CB 1.647 34.203 32.500 0.093 0.000 1.345 189 K HN 0.749 nan 8.250 nan 0.000 0.432 190 R N 3.171 123.708 120.500 0.062 0.000 2.196 190 R HA 0.394 5.023 4.340 0.483 0.000 0.340 190 R C -1.506 174.766 176.300 -0.046 0.000 1.043 190 R CA -0.395 55.649 56.100 -0.093 0.000 0.883 190 R CB 1.079 31.159 30.300 -0.367 0.000 1.078 190 R HN 0.338 nan 8.270 nan 0.000 0.462 191 V N 4.811 124.669 119.914 -0.093 0.000 2.711 191 V HA 0.252 4.662 4.120 0.483 0.000 0.304 191 V C -0.368 175.653 176.094 -0.121 0.000 1.097 191 V CA -0.596 61.652 62.300 -0.087 0.000 0.906 191 V CB 2.131 33.889 31.823 -0.108 0.000 1.015 191 V HN 0.864 nan 8.190 nan 0.000 0.427 192 K N 3.451 123.794 120.400 -0.095 0.000 2.242 192 K HA 0.371 4.981 4.320 0.483 0.000 0.200 192 K C 1.182 177.717 176.600 -0.108 0.000 1.050 192 K CA 1.038 57.268 56.287 -0.095 0.000 0.981 192 K CB 0.208 32.671 32.500 -0.062 0.000 0.795 192 K HN 0.864 nan 8.250 nan 0.000 0.477 193 G N 1.071 109.804 108.800 -0.113 0.000 2.624 193 G HA2 0.091 4.341 3.960 0.483 0.000 0.217 193 G HA3 0.091 4.341 3.960 0.483 0.000 0.217 193 G C -0.494 174.247 174.900 -0.265 0.000 1.506 193 G CA -0.399 44.614 45.100 -0.145 0.000 1.072 193 G HN 0.236 nan 8.290 nan 0.000 0.568 194 R N -1.951 118.318 120.500 -0.386 0.000 2.553 194 R HA 0.684 5.314 4.340 0.483 0.000 0.263 194 R C -0.760 174.902 176.300 -1.063 0.000 1.066 194 R CA -0.408 55.297 56.100 -0.659 0.000 1.135 194 R CB 1.061 30.965 30.300 -0.659 0.000 1.148 194 R HN 0.436 nan 8.270 nan 0.000 0.558 195 T N -0.924 112.836 114.554 -1.323 0.000 2.865 195 T HA 0.559 5.199 4.350 0.483 0.000 0.294 195 T C -1.428 172.396 174.700 -1.461 0.000 1.119 195 T CA -0.725 60.597 62.100 -1.297 0.000 1.007 195 T CB 1.056 69.525 68.868 -0.665 0.000 1.225 195 T HN 0.584 nan 8.240 nan 0.000 0.515 199 C N 1.578 120.716 119.300 -0.270 0.000 3.239 199 C HA 1.088 5.838 4.460 0.483 0.000 0.317 199 C C 0.450 175.144 174.990 -0.492 0.000 1.310 199 C CA 0.071 58.748 59.018 -0.570 0.000 1.371 199 C CB 1.132 28.185 27.740 -1.145 0.000 1.714 199 C HN 2.269 nan 8.230 nan 0.000 0.473 200 G N 0.956 109.496 108.800 -0.434 0.000 2.250 200 G HA2 0.446 4.696 3.960 0.483 0.000 0.252 200 G HA3 0.446 4.696 3.960 0.483 0.000 0.252 200 G C -0.924 174.038 174.900 0.104 0.000 1.325 200 G CA 0.040 45.098 45.100 -0.069 0.000 1.091 200 G HN 1.375 nan 8.290 nan 0.000 0.476 201 T N 2.375 117.026 114.554 0.161 0.000 2.848 201 T HA 0.607 5.247 4.350 0.483 0.000 0.285 201 T C -1.622 173.246 174.700 0.279 0.000 0.995 201 T CA -0.642 61.587 62.100 0.214 0.000 0.970 201 T CB 2.560 71.549 68.868 0.200 0.000 0.976 201 T HN 0.255 nan 8.240 nan 0.000 0.441 202 P HA -0.171 nan 4.420 nan 0.000 0.217 202 P C 1.207 178.690 177.300 0.304 0.000 1.162 202 P CA 1.292 64.587 63.100 0.325 0.000 0.901 202 P CB 0.249 32.038 31.700 0.149 0.000 0.793 203 E N -2.457 117.928 120.200 0.308 0.000 2.209 203 E HA -0.185 4.454 4.350 0.483 0.000 0.196 203 E C 1.343 178.074 176.600 0.218 0.000 0.993 203 E CA 1.169 57.739 56.400 0.283 0.000 0.819 203 E CB -0.641 29.231 29.700 0.287 0.000 0.745 203 E HN 0.468 nan 8.360 nan 0.000 0.477 204 Y N -0.620 119.853 120.300 0.288 0.000 2.467 204 Y HA 0.248 5.090 4.550 0.487 0.000 0.250 204 Y C 0.227 176.320 175.900 0.321 0.000 1.155 204 Y CA -0.328 57.968 58.100 0.328 0.000 1.249 204 Y CB 0.444 39.056 38.460 0.253 0.000 1.146 204 Y HN -0.115 nan 8.280 nan 0.000 0.524 205 L N 1.067 122.457 121.223 0.278 0.000 2.455 205 L HA 0.247 4.877 4.340 0.483 0.000 0.272 205 L C 0.736 177.460 176.870 -0.242 0.000 1.174 205 L CA -0.558 54.293 54.840 0.019 0.000 0.869 205 L CB 0.379 42.415 42.059 -0.039 0.000 1.130 205 L HN 0.093 nan 8.230 nan 0.000 0.474 206 A N 6.021 128.521 122.820 -0.534 0.000 2.386 206 A HA 0.346 4.956 4.320 0.483 0.000 0.248 206 A C -1.489 175.589 177.584 -0.843 0.000 1.082 206 A CA -1.182 50.155 52.037 -1.166 0.000 0.789 206 A CB 0.076 18.621 19.000 -0.758 0.000 1.025 206 A HN 0.603 nan 8.150 nan 0.000 0.490 207 P HA -0.208 nan 4.420 nan 0.000 0.216 207 P C 1.216 178.285 177.300 -0.385 0.000 1.150 207 P CA 1.684 64.446 63.100 -0.564 0.000 0.837 207 P CB 0.016 31.409 31.700 -0.513 0.000 0.786 208 E N 0.152 120.135 120.200 -0.361 0.000 2.268 208 E HA -0.130 4.510 4.350 0.483 0.000 0.195 208 E C 1.918 178.390 176.600 -0.214 0.000 0.995 208 E CA 0.984 57.254 56.400 -0.218 0.000 0.836 208 E CB -1.030 28.585 29.700 -0.141 0.000 0.763 208 E HN 0.300 nan 8.360 nan 0.000 0.491 209 I N 0.888 121.234 120.570 -0.373 0.000 2.277 209 I HA -0.175 4.284 4.170 0.483 0.000 0.243 209 I C 2.641 178.594 176.117 -0.274 0.000 1.094 209 I CA 0.776 61.839 61.300 -0.395 0.000 1.393 209 I CB -0.246 37.394 38.000 -0.599 0.000 1.078 209 I HN -0.015 nan 8.210 nan 0.000 0.417 210 I N 0.800 121.174 120.570 -0.326 0.000 2.286 210 I HA -0.275 4.185 4.170 0.483 0.000 0.248 210 I C 2.055 178.032 176.117 -0.233 0.000 1.115 210 I CA 1.457 62.552 61.300 -0.342 0.000 1.392 210 I CB -0.178 37.602 38.000 -0.367 0.000 1.065 210 I HN 0.206 nan 8.210 nan 0.000 0.418 211 L N -0.334 120.780 121.223 -0.182 0.000 2.627 211 L HA 0.059 4.688 4.340 0.483 0.000 0.233 211 L C 1.178 178.011 176.870 -0.062 0.000 1.144 211 L CA 0.059 54.830 54.840 -0.115 0.000 0.892 211 L CB -0.175 41.822 42.059 -0.104 0.000 1.039 211 L HN 0.230 nan 8.230 nan 0.000 0.442 212 S N 0.211 115.880 115.700 -0.051 0.000 3.698 212 S HA -0.154 4.606 4.470 0.483 0.000 0.338 212 S C 0.393 175.044 174.600 0.085 0.000 1.089 212 S CA 0.712 58.923 58.200 0.020 0.000 0.991 212 S CB -0.862 62.336 63.200 -0.003 0.000 0.909 212 S HN 0.462 nan 8.310 nan 0.000 0.485 213 K N 0.582 121.031 120.400 0.082 0.000 2.087 213 K HA 0.541 5.151 4.320 0.483 0.000 0.255 213 K C 0.999 177.690 176.600 0.152 0.000 0.988 213 K CA -0.137 56.216 56.287 0.110 0.000 0.915 213 K CB 0.733 33.256 32.500 0.039 0.000 1.043 213 K HN 0.293 nan 8.250 nan 0.000 0.457 214 G N 1.210 110.065 108.800 0.091 0.000 2.491 214 G HA2 0.218 4.468 3.960 0.483 0.000 0.238 214 G HA3 0.218 4.468 3.960 0.483 0.000 0.238 214 G C -0.829 173.910 174.900 -0.269 0.000 1.277 214 G CA 0.125 44.970 45.100 -0.424 0.000 0.851 214 G HN 0.626 nan 8.290 nan 0.000 0.573 215 Y N 0.098 120.135 120.300 -0.438 0.000 2.689 215 Y HA 0.732 5.571 4.550 0.481 0.000 0.333 215 Y C -0.370 175.349 175.900 -0.302 0.000 1.190 215 Y CA -1.475 56.453 58.100 -0.287 0.000 1.063 215 Y CB 1.387 39.711 38.460 -0.227 0.000 1.294 215 Y HN 0.675 nan 8.280 nan 0.000 0.466 216 N N -0.667 118.036 118.700 0.005 0.000 3.439 216 N HA 0.323 5.353 4.740 0.483 0.000 0.343 216 N C -0.319 175.162 175.510 -0.048 0.000 1.597 216 N CA -0.917 52.068 53.050 -0.108 0.000 0.733 216 N CB 0.680 39.085 38.487 -0.138 0.000 1.973 216 N HN 0.674 nan 8.380 nan 0.000 0.646 217 K N -0.580 119.706 120.400 -0.190 0.000 2.360 217 K HA 0.057 4.667 4.320 0.483 0.000 0.201 217 K C 1.569 178.062 176.600 -0.179 0.000 1.046 217 K CA 1.114 57.169 56.287 -0.386 0.000 0.945 217 K CB -0.438 31.552 32.500 -0.850 0.000 0.750 217 K HN 0.555 nan 8.250 nan 0.000 0.464 218 A N 1.335 124.192 122.820 0.062 0.000 2.032 218 A HA -0.160 4.450 4.320 0.483 0.000 0.221 218 A C 2.316 180.040 177.584 0.233 0.000 1.165 218 A CA 1.792 53.990 52.037 0.270 0.000 0.645 218 A CB -0.852 18.278 19.000 0.216 0.000 0.807 218 A HN 0.247 nan 8.150 nan 0.000 0.453 219 V N -2.088 117.872 119.914 0.078 0.000 2.490 219 V HA -0.211 4.199 4.120 0.483 0.000 0.250 219 V C 1.735 177.898 176.094 0.115 0.000 1.061 219 V CA 2.361 64.683 62.300 0.038 0.000 1.064 219 V CB -0.829 30.883 31.823 -0.185 0.000 0.670 219 V HN 0.395 nan 8.190 nan 0.000 0.461 220 D N -0.023 120.353 120.400 -0.041 0.000 2.144 220 D HA -0.145 4.785 4.640 0.483 0.000 0.199 220 D C 1.826 178.195 176.300 0.116 0.000 0.984 220 D CA 1.923 55.824 54.000 -0.164 0.000 0.834 220 D CB -0.341 40.003 40.800 -0.760 0.000 0.955 220 D HN 0.746 nan 8.370 nan 0.000 0.465 221 W N 0.407 121.923 121.300 0.360 0.000 2.418 221 W HA -0.065 4.885 4.660 0.482 0.000 0.292 221 W C 2.403 179.143 176.519 0.369 0.000 1.213 221 W CA -0.342 57.237 57.345 0.391 0.000 1.283 221 W CB -0.426 29.233 29.460 0.331 0.000 1.119 221 W HN 0.053 nan 8.180 nan 0.000 0.542 222 W N 1.569 123.100 121.300 0.385 0.000 2.335 222 W HA -0.260 4.688 4.660 0.481 0.000 0.311 222 W C 2.053 178.741 176.519 0.282 0.000 1.213 222 W CA 2.596 60.105 57.345 0.273 0.000 1.274 222 W CB -0.901 28.662 29.460 0.171 0.000 1.148 222 W HN -0.083 nan 8.180 nan 0.000 0.498 223 A N 0.909 124.072 122.820 0.572 0.000 1.933 223 A HA -0.216 4.393 4.320 0.483 0.000 0.218 223 A C 1.990 179.858 177.584 0.473 0.000 1.175 223 A CA 1.752 54.122 52.037 0.555 0.000 0.628 223 A CB -1.172 18.169 19.000 0.567 0.000 0.814 223 A HN 0.355 nan 8.150 nan 0.000 0.444 224 L N 0.188 121.696 121.223 0.475 0.000 2.079 224 L HA -0.060 4.569 4.340 0.483 0.000 0.210 224 L C 2.346 179.373 176.870 0.262 0.000 1.081 224 L CA 2.322 57.408 54.840 0.411 0.000 0.752 224 L CB -0.976 41.403 42.059 0.534 0.000 0.896 224 L HN 0.291 nan 8.230 nan 0.000 0.433 225 G N -1.164 107.728 108.800 0.153 0.000 2.418 225 G HA2 -0.193 4.056 3.960 0.483 0.000 0.217 225 G HA3 -0.193 4.056 3.960 0.483 0.000 0.217 225 G C 1.502 176.369 174.900 -0.056 0.000 1.158 225 G CA 1.050 46.136 45.100 -0.023 0.000 0.771 225 G HN 0.343 nan 8.290 nan 0.000 0.545 226 V N 0.696 120.544 119.914 -0.110 0.000 2.343 226 V HA -0.136 4.274 4.120 0.483 0.000 0.247 226 V C 2.671 178.769 176.094 0.006 0.000 1.051 226 V CA 1.645 63.826 62.300 -0.198 0.000 1.036 226 V CB -0.512 31.039 31.823 -0.454 0.000 0.654 226 V HN 0.353 nan 8.190 nan 0.000 0.451 227 L N -0.097 121.288 121.223 0.270 0.000 2.017 227 L HA -0.134 4.496 4.340 0.483 0.000 0.208 227 L C 2.194 179.203 176.870 0.233 0.000 1.073 227 L CA 1.912 56.985 54.840 0.389 0.000 0.745 227 L CB -0.424 41.882 42.059 0.411 0.000 0.894 227 L HN 0.207 nan 8.230 nan 0.000 0.432 228 I N -1.782 118.885 120.570 0.161 0.000 2.179 228 I HA -0.337 4.123 4.170 0.483 0.000 0.242 228 I C 2.361 178.476 176.117 -0.003 0.000 1.088 228 I CA 1.574 62.905 61.300 0.051 0.000 1.357 228 I CB -0.517 37.422 38.000 -0.103 0.000 1.051 228 I HN 0.332 nan 8.210 nan 0.000 0.409 229 Y N 1.681 121.936 120.300 -0.074 0.000 2.097 229 Y HA -0.342 4.496 4.550 0.480 0.000 0.282 229 Y C 2.631 178.537 175.900 0.009 0.000 1.152 229 Y CA 2.235 60.347 58.100 0.021 0.000 1.136 229 Y CB -0.398 38.061 38.460 -0.002 0.000 0.975 229 Y HN 0.180 nan 8.280 nan 0.000 0.498 230 E N -0.452 119.915 120.200 0.279 0.000 2.085 230 E HA -0.250 4.390 4.350 0.483 0.000 0.194 230 E C 2.200 178.786 176.600 -0.022 0.000 0.994 230 E CA 1.662 58.149 56.400 0.144 0.000 0.801 230 E CB -0.226 29.582 29.700 0.180 0.000 0.743 230 E HN 0.554 nan 8.360 nan 0.000 0.453 231 M N -0.051 119.549 119.600 0.000 0.000 2.117 231 M HA -0.153 4.617 4.480 0.483 0.000 0.262 231 M C 2.395 178.612 176.300 -0.138 0.000 1.065 231 M CA 1.637 56.869 55.300 -0.113 0.000 1.114 231 M CB -0.106 32.598 32.600 0.173 0.000 1.361 231 M HN 0.209 nan 8.290 nan 0.000 0.408 232 A N -0.392 122.384 122.820 -0.074 0.000 1.975 232 A HA 0.215 4.825 4.320 0.483 0.000 0.215 232 A C 2.225 179.883 177.584 0.124 0.000 1.170 232 A CA 1.361 53.358 52.037 -0.066 0.000 0.656 232 A CB -0.501 18.248 19.000 -0.417 0.000 0.821 232 A HN 0.463 nan 8.150 nan 0.000 0.449 233 A N -2.129 120.690 122.820 -0.002 0.000 1.984 233 A HA 0.417 5.027 4.320 0.483 0.000 0.214 233 A C 1.963 179.286 177.584 -0.436 0.000 1.173 233 A CA 1.409 53.272 52.037 -0.289 0.000 0.673 233 A CB -0.542 17.900 19.000 -0.931 0.000 0.830 233 A HN 1.755 nan 8.150 nan 0.000 0.453 234 G N -2.444 106.156 108.800 -0.333 0.000 2.195 234 G HA2 -0.247 4.003 3.960 0.483 0.000 0.246 234 G HA3 -0.247 4.003 3.960 0.483 0.000 0.246 234 G C 0.091 174.922 174.900 -0.114 0.000 0.984 234 G CA 0.636 45.598 45.100 -0.230 0.000 0.633 234 G HN 1.494 nan 8.290 nan 0.000 0.525 235 Y N -1.452 118.850 120.300 0.003 0.000 2.588 235 Y HA 0.835 5.676 4.550 0.485 0.000 0.343 235 Y C -2.840 173.144 175.900 0.139 0.000 1.065 235 Y CA -3.005 55.073 58.100 -0.037 0.000 1.038 235 Y CB 0.790 39.145 38.460 -0.176 0.000 1.297 235 Y HN 0.076 nan 8.280 nan 0.000 0.467 236 P HA 0.230 nan 4.420 nan 0.000 0.276 236 P C -2.293 174.983 177.300 -0.040 0.000 1.252 236 P CA -1.939 61.241 63.100 0.133 0.000 0.802 236 P CB 1.349 33.102 31.700 0.089 0.000 1.035 237 P HA 0.014 nan 4.420 nan 0.000 0.223 237 P C -0.401 176.226 177.300 -1.122 0.000 1.151 237 P CA 1.275 63.469 63.100 -1.511 0.000 0.787 237 P CB 0.017 30.454 31.700 -2.106 0.000 0.788 238 F N 1.100 120.983 119.950 -0.112 0.000 2.659 238 F HA 0.428 5.244 4.527 0.482 0.000 0.342 238 F C -0.119 175.720 175.800 0.064 0.000 1.168 238 F CA -1.364 56.592 58.000 -0.073 0.000 1.003 238 F CB 0.836 39.813 39.000 -0.038 0.000 1.267 238 F HN -0.217 nan 8.300 nan 0.000 0.463 239 F N 0.708 120.702 119.950 0.072 0.000 2.626 239 F HA 1.028 5.845 4.527 0.483 0.000 0.311 239 F C -0.847 174.960 175.800 0.011 0.000 1.088 239 F CA -1.483 56.544 58.000 0.045 0.000 0.949 239 F CB 1.606 40.631 39.000 0.041 0.000 1.322 239 F HN 0.634 nan 8.300 nan 0.000 0.461 240 A N 1.335 124.248 122.820 0.155 0.000 2.540 240 A HA 0.468 5.078 4.320 0.483 0.000 0.291 240 A C -0.675 176.972 177.584 0.105 0.000 1.083 240 A CA -0.529 51.531 52.037 0.038 0.000 0.650 240 A CB 0.683 19.647 19.000 -0.061 0.000 1.292 240 A HN 0.704 nan 8.150 nan 0.000 0.435 241 D N 0.129 120.563 120.400 0.056 0.000 2.234 241 D HA 0.060 4.990 4.640 0.483 0.000 0.205 241 D C -0.078 176.233 176.300 0.018 0.000 0.962 241 D CA 1.389 55.420 54.000 0.051 0.000 0.855 241 D CB 0.324 41.147 40.800 0.037 0.000 0.951 241 D HN 0.357 nan 8.370 nan 0.000 0.500 242 Q N -0.606 119.183 119.800 -0.019 0.000 2.353 242 Q HA 0.268 4.897 4.340 0.483 0.000 0.268 242 Q C -1.862 174.054 176.000 -0.140 0.000 1.045 242 Q CA -2.014 53.757 55.803 -0.053 0.000 0.811 242 Q CB 1.931 30.643 28.738 -0.043 0.000 1.305 242 Q HN -0.149 nan 8.270 nan 0.000 0.447 243 P HA -0.207 nan 4.420 nan 0.000 0.218 243 P C 1.376 178.174 177.300 -0.836 0.000 1.154 243 P CA 1.035 63.830 63.100 -0.508 0.000 0.872 243 P CB 0.214 31.718 31.700 -0.326 0.000 0.790 244 I N -0.388 119.960 120.570 -0.370 0.000 2.208 244 I HA -0.275 4.184 4.170 0.483 0.000 0.245 244 I C 1.998 178.029 176.117 -0.143 0.000 1.097 244 I CA 1.774 62.986 61.300 -0.146 0.000 1.363 244 I CB -0.892 37.113 38.000 0.009 0.000 1.051 244 I HN -0.024 nan 8.210 nan 0.000 0.413 245 Q N -0.019 119.692 119.800 -0.149 0.000 2.119 245 Q HA -0.112 4.518 4.340 0.483 0.000 0.201 245 Q C 2.338 178.267 176.000 -0.119 0.000 0.972 245 Q CA 1.835 57.577 55.803 -0.102 0.000 0.847 245 Q CB -0.195 28.493 28.738 -0.084 0.000 0.903 245 Q HN 0.545 nan 8.270 nan 0.000 0.433 246 I N -0.056 120.398 120.570 -0.193 0.000 2.179 246 I HA -0.292 4.168 4.170 0.483 0.000 0.242 246 I C 1.800 177.858 176.117 -0.098 0.000 1.088 246 I CA 1.181 62.397 61.300 -0.139 0.000 1.357 246 I CB -0.367 37.535 38.000 -0.163 0.000 1.051 246 I HN 0.183 nan 8.210 nan 0.000 0.409 247 Y N 1.263 121.532 120.300 -0.052 0.000 2.165 247 Y HA -0.228 4.611 4.550 0.482 0.000 0.286 247 Y C 2.540 178.362 175.900 -0.130 0.000 1.155 247 Y CA 0.921 58.960 58.100 -0.102 0.000 1.164 247 Y CB -1.149 37.264 38.460 -0.077 0.000 0.978 247 Y HN 0.248 nan 8.280 nan 0.000 0.513 248 E N 0.249 120.477 120.200 0.046 0.000 2.077 248 E HA -0.201 4.439 4.350 0.483 0.000 0.193 248 E C 2.079 178.642 176.600 -0.062 0.000 0.989 248 E CA 1.364 57.757 56.400 -0.012 0.000 0.800 248 E CB -0.167 29.524 29.700 -0.016 0.000 0.746 248 E HN 0.448 nan 8.360 nan 0.000 0.452 249 K N 0.425 120.781 120.400 -0.075 0.000 2.057 249 K HA -0.132 4.478 4.320 0.483 0.000 0.207 249 K C 2.115 178.519 176.600 -0.327 0.000 1.049 249 K CA 1.112 57.347 56.287 -0.088 0.000 0.931 249 K CB -0.103 32.416 32.500 0.032 0.000 0.714 249 K HN 0.121 nan 8.250 nan 0.000 0.440 250 I N 0.842 121.103 120.570 -0.514 0.000 2.252 250 I HA -0.251 4.209 4.170 0.483 0.000 0.245 250 I C 2.311 178.186 176.117 -0.404 0.000 1.102 250 I CA 1.009 61.828 61.300 -0.803 0.000 1.385 250 I CB -0.378 37.312 38.000 -0.517 0.000 1.064 250 I HN 0.024 nan 8.210 nan 0.000 0.414 251 V N -1.422 118.344 119.914 -0.248 0.000 2.427 251 V HA -0.212 4.198 4.120 0.483 0.000 0.248 251 V C 2.597 178.625 176.094 -0.110 0.000 1.051 251 V CA 1.918 64.113 62.300 -0.175 0.000 1.048 251 V CB -1.242 30.506 31.823 -0.126 0.000 0.666 251 V HN 0.532 nan 8.190 nan 0.000 0.456 252 S N 1.455 117.102 115.700 -0.089 0.000 2.356 252 S HA 0.064 4.824 4.470 0.483 0.000 0.223 252 S C 2.110 176.712 174.600 0.002 0.000 1.032 252 S CA 2.347 60.526 58.200 -0.036 0.000 1.005 252 S CB -0.921 62.265 63.200 -0.023 0.000 0.867 252 S HN 2.025 nan 8.310 nan 0.000 0.449 253 G N 1.109 109.905 108.800 -0.007 0.000 2.184 253 G HA2 -0.287 3.963 3.960 0.483 0.000 0.264 253 G HA3 -0.287 3.963 3.960 0.483 0.000 0.264 253 G C 0.033 175.076 174.900 0.239 0.000 0.975 253 G CA 0.409 45.602 45.100 0.155 0.000 0.642 253 G HN 0.680 nan 8.290 nan 0.000 0.536 254 K N 0.710 121.195 120.400 0.141 0.000 2.437 254 K HA 0.314 4.923 4.320 0.483 0.000 0.277 254 K C 0.697 177.343 176.600 0.076 0.000 1.073 254 K CA 0.868 57.200 56.287 0.074 0.000 1.105 254 K CB 0.783 33.300 32.500 0.028 0.000 0.881 254 K HN 0.760 nan 8.250 nan 0.000 0.475 255 V N 0.860 120.711 119.914 -0.105 0.000 2.914 255 V HA 0.600 5.010 4.120 0.483 0.000 0.314 255 V C -0.542 175.250 176.094 -0.504 0.000 1.084 255 V CA -1.251 60.833 62.300 -0.359 0.000 0.963 255 V CB 2.020 33.508 31.823 -0.559 0.000 1.025 255 V HN 0.660 nan 8.190 nan 0.000 0.432 256 R N 2.444 122.657 120.500 -0.479 0.000 2.534 256 R HA 0.683 5.313 4.340 0.483 0.000 0.301 256 R C -1.695 174.371 176.300 -0.390 0.000 0.961 256 R CA -0.338 55.520 56.100 -0.404 0.000 0.871 256 R CB 2.055 32.239 30.300 -0.193 0.000 1.170 256 R HN 0.697 nan 8.270 nan 0.000 0.446 257 F N 2.590 122.465 119.950 -0.126 0.000 2.421 257 F HA 0.399 5.215 4.527 0.482 0.000 0.337 257 F C -1.583 173.883 175.800 -0.556 0.000 1.105 257 F CA -2.812 54.937 58.000 -0.418 0.000 1.049 257 F CB 0.552 39.372 39.000 -0.300 0.000 1.139 257 F HN 0.264 nan 8.300 nan 0.000 0.479 258 P HA 0.012 nan 4.420 nan 0.000 0.266 258 P C 0.642 177.677 177.300 -0.441 0.000 1.193 258 P CA 0.126 62.847 63.100 -0.632 0.000 0.770 258 P CB 0.584 31.636 31.700 -1.080 0.000 0.836 259 S N 1.144 116.730 115.700 -0.189 0.000 2.474 259 S HA -0.206 4.553 4.470 0.483 0.000 0.235 259 S C 1.482 176.079 174.600 -0.005 0.000 0.997 259 S CA 1.226 59.389 58.200 -0.062 0.000 0.949 259 S CB -1.224 61.976 63.200 -0.001 0.000 0.766 259 S HN 0.702 nan 8.310 nan 0.000 0.517 260 H N -0.879 118.213 119.070 0.036 0.000 2.548 260 H HA 0.357 5.202 4.556 0.482 0.000 0.268 260 H C -0.010 175.433 175.328 0.191 0.000 0.975 260 H CA -0.453 55.650 56.048 0.090 0.000 1.195 260 H CB -0.649 29.159 29.762 0.077 0.000 1.397 260 H HN 0.281 nan 8.280 nan 0.000 0.572 261 F N 3.038 122.783 119.950 -0.342 0.000 2.578 261 F HA 0.097 4.915 4.527 0.485 0.000 0.376 261 F C 1.086 176.801 175.800 -0.142 0.000 1.085 261 F CA -0.584 57.261 58.000 -0.258 0.000 1.260 261 F CB 0.256 39.017 39.000 -0.398 0.000 1.095 261 F HN 0.322 nan 8.300 nan 0.000 0.573 262 S N 1.563 117.273 115.700 0.018 0.000 2.584 262 S HA 0.065 4.825 4.470 0.483 0.000 0.270 262 S C 1.254 175.828 174.600 -0.044 0.000 1.346 262 S CA -0.277 57.930 58.200 0.012 0.000 1.018 262 S CB 0.858 64.093 63.200 0.059 0.000 0.899 262 S HN 0.564 nan 8.310 nan 0.000 0.542 263 S N 1.267 116.958 115.700 -0.014 0.000 2.359 263 S HA -0.137 4.623 4.470 0.483 0.000 0.224 263 S C 1.391 175.965 174.600 -0.043 0.000 1.035 263 S CA 1.575 59.756 58.200 -0.031 0.000 1.018 263 S CB -0.650 62.550 63.200 -0.000 0.000 0.876 263 S HN 0.805 nan 8.310 nan 0.000 0.448 264 D N 0.988 121.406 120.400 0.030 0.000 2.144 264 D HA -0.032 4.898 4.640 0.483 0.000 0.200 264 D C 1.917 178.192 176.300 -0.040 0.000 0.978 264 D CA 0.467 54.548 54.000 0.135 0.000 0.833 264 D CB -0.435 40.526 40.800 0.269 0.000 0.961 264 D HN 0.197 nan 8.370 nan 0.000 0.470 265 L N 1.659 122.706 121.223 -0.293 0.000 1.989 265 L HA -0.174 4.456 4.340 0.483 0.000 0.211 265 L C 1.941 178.357 176.870 -0.756 0.000 1.071 265 L CA 1.851 56.147 54.840 -0.906 0.000 0.749 265 L CB -0.504 40.987 42.059 -0.945 0.000 0.890 265 L HN -0.144 nan 8.230 nan 0.000 0.431 266 K N -0.625 119.395 120.400 -0.633 0.000 2.074 266 K HA -0.259 4.350 4.320 0.483 0.000 0.209 266 K C 1.914 178.193 176.600 -0.534 0.000 1.048 266 K CA 1.967 57.719 56.287 -0.892 0.000 0.926 266 K CB -0.378 31.715 32.500 -0.678 0.000 0.713 266 K HN 0.491 nan 8.250 nan 0.000 0.444 267 D N 0.594 120.828 120.400 -0.276 0.000 2.097 267 D HA -0.160 4.770 4.640 0.483 0.000 0.197 267 D C 1.866 178.031 176.300 -0.225 0.000 0.984 267 D CA 0.600 54.532 54.000 -0.112 0.000 0.826 267 D CB 0.032 40.885 40.800 0.087 0.000 0.973 267 D HN -0.008 nan 8.370 nan 0.000 0.460 268 L N 0.482 121.430 121.223 -0.457 0.000 1.990 268 L HA -0.158 4.472 4.340 0.483 0.000 0.213 268 L C 2.091 178.676 176.870 -0.475 0.000 1.072 268 L CA 1.712 56.081 54.840 -0.785 0.000 0.755 268 L CB -0.754 40.756 42.059 -0.914 0.000 0.889 268 L HN 0.234 nan 8.230 nan 0.000 0.432 269 L N -0.987 119.977 121.223 -0.432 0.000 2.131 269 L HA -0.209 4.421 4.340 0.483 0.000 0.210 269 L C 2.749 179.573 176.870 -0.078 0.000 1.092 269 L CA 1.250 55.956 54.840 -0.222 0.000 0.759 269 L CB -0.533 41.450 42.059 -0.126 0.000 0.903 269 L HN 0.278 nan 8.230 nan 0.000 0.435 270 R N 0.109 120.570 120.500 -0.064 0.000 2.120 270 R HA -0.139 4.491 4.340 0.483 0.000 0.234 270 R C 1.772 178.013 176.300 -0.097 0.000 1.123 270 R CA 1.638 57.745 56.100 0.012 0.000 0.975 270 R CB -0.310 30.008 30.300 0.031 0.000 0.866 270 R HN 0.482 nan 8.270 nan 0.000 0.446 271 N N -0.275 118.258 118.700 -0.278 0.000 2.415 271 N HA 0.024 5.053 4.740 0.483 0.000 0.176 271 N C 1.388 176.795 175.510 -0.172 0.000 1.042 271 N CA 0.371 53.163 53.050 -0.429 0.000 0.902 271 N CB 0.277 37.980 38.487 -1.306 0.000 0.986 271 N HN 0.098 nan 8.380 nan 0.000 0.447 272 L N -0.023 121.134 121.223 -0.109 0.000 2.145 272 L HA 0.112 4.742 4.340 0.483 0.000 0.201 272 L C 0.679 177.538 176.870 -0.019 0.000 1.075 272 L CA 0.579 55.442 54.840 0.038 0.000 0.773 272 L CB -0.081 41.996 42.059 0.030 0.000 0.936 272 L HN 0.123 nan 8.230 nan 0.000 0.451 273 L N 1.336 122.432 121.223 -0.212 0.000 2.821 273 L HA 0.088 4.718 4.340 0.483 0.000 0.239 273 L C 0.039 176.909 176.870 -0.000 0.000 1.391 273 L CA -0.248 54.267 54.840 -0.543 0.000 1.231 273 L CB -0.486 41.257 42.059 -0.528 0.000 1.598 273 L HN 0.186 nan 8.230 nan 0.000 0.428 274 Q N -0.049 119.907 119.800 0.260 0.000 2.360 274 Q HA 0.171 4.801 4.340 0.483 0.000 0.254 274 Q C 0.581 176.851 176.000 0.449 0.000 0.975 274 Q CA -0.120 55.863 55.803 0.301 0.000 0.912 274 Q CB 1.753 30.605 28.738 0.191 0.000 1.212 274 Q HN 0.188 nan 8.270 nan 0.000 0.452 275 V N 2.633 122.768 119.914 0.369 0.000 2.594 275 V HA -0.108 4.302 4.120 0.483 0.000 0.253 275 V C 0.647 176.800 176.094 0.099 0.000 1.069 275 V CA 1.638 64.050 62.300 0.187 0.000 1.082 275 V CB -0.363 31.521 31.823 0.102 0.000 0.680 275 V HN 0.772 nan 8.190 nan 0.000 0.469 276 D N 0.173 120.647 120.400 0.122 0.000 2.365 276 D HA 0.151 5.080 4.640 0.483 0.000 0.237 276 D C 1.018 177.384 176.300 0.110 0.000 1.190 276 D CA 0.011 54.065 54.000 0.090 0.000 0.867 276 D CB 1.198 42.049 40.800 0.085 0.000 1.050 276 D HN 0.165 nan 8.370 nan 0.000 0.491 277 L N 2.814 124.089 121.223 0.085 0.000 2.265 277 L HA -0.167 4.463 4.340 0.483 0.000 0.215 277 L C 2.420 179.348 176.870 0.097 0.000 1.117 277 L CA 1.419 56.317 54.840 0.097 0.000 0.782 277 L CB -0.440 41.657 42.059 0.063 0.000 0.914 277 L HN 0.501 nan 8.230 nan 0.000 0.441 278 T N -3.906 110.697 114.554 0.081 0.000 3.085 278 T HA -0.088 4.552 4.350 0.483 0.000 0.263 278 T C 1.587 176.347 174.700 0.099 0.000 1.127 278 T CA 0.665 62.810 62.100 0.075 0.000 1.103 278 T CB 0.007 68.910 68.868 0.057 0.000 0.921 278 T HN 0.318 nan 8.240 nan 0.000 0.510 279 K N -0.106 120.368 120.400 0.123 0.000 2.373 279 K HA 0.259 4.869 4.320 0.483 0.000 0.200 279 K C 0.896 177.628 176.600 0.220 0.000 1.054 279 K CA -0.413 55.967 56.287 0.156 0.000 1.065 279 K CB 0.650 33.225 32.500 0.126 0.000 0.886 279 K HN 0.186 nan 8.250 nan 0.000 0.546 280 R N 1.496 122.127 120.500 0.218 0.000 2.347 280 R HA 0.074 4.704 4.340 0.483 0.000 0.304 280 R C -0.712 175.788 176.300 0.333 0.000 1.072 280 R CA -0.347 55.915 56.100 0.269 0.000 0.980 280 R CB 0.233 30.705 30.300 0.287 0.000 0.986 280 R HN -0.214 nan 8.270 nan 0.000 0.448 281 F N 2.881 122.864 119.950 0.055 0.000 2.563 281 F HA 0.147 4.962 4.527 0.480 0.000 0.363 281 F C 1.720 177.421 175.800 -0.164 0.000 1.123 281 F CA 1.379 59.356 58.000 -0.038 0.000 1.307 281 F CB 1.043 40.022 39.000 -0.035 0.000 1.115 281 F HN 0.887 nan 8.300 nan 0.000 0.592 282 G N 2.858 111.490 108.800 -0.280 0.000 2.284 282 G HA2 -0.355 3.895 3.960 0.483 0.000 0.230 282 G HA3 -0.355 3.895 3.960 0.483 0.000 0.230 282 G C 0.973 175.778 174.900 -0.159 0.000 1.021 282 G CA 0.352 45.039 45.100 -0.688 0.000 0.619 282 G HN 0.619 nan 8.290 nan 0.000 0.510 283 N N 0.379 119.096 118.700 0.029 0.000 2.214 283 N HA 0.414 5.444 4.740 0.483 0.000 0.214 283 N C 0.741 176.277 175.510 0.043 0.000 1.132 283 N CA -0.016 53.090 53.050 0.094 0.000 0.856 283 N CB -0.010 38.570 38.487 0.154 0.000 1.020 283 N HN 0.544 nan 8.380 nan 0.000 0.509 284 L N -0.180 121.036 121.223 -0.012 0.000 2.376 284 L HA 0.319 4.949 4.340 0.483 0.000 0.267 284 L C 1.812 178.655 176.870 -0.045 0.000 1.035 284 L CA -0.848 53.980 54.840 -0.020 0.000 0.800 284 L CB 0.598 42.631 42.059 -0.042 0.000 1.290 284 L HN -0.047 nan 8.230 nan 0.000 0.462 285 K N 0.706 121.084 120.400 -0.036 0.000 2.077 285 K HA -0.271 4.339 4.320 0.483 0.000 0.213 285 K C 1.342 177.906 176.600 -0.061 0.000 1.051 285 K CA 2.131 58.395 56.287 -0.038 0.000 0.929 285 K CB -0.116 32.366 32.500 -0.029 0.000 0.715 285 K HN 0.570 nan 8.250 nan 0.000 0.451 286 N N 0.293 118.935 118.700 -0.097 0.000 2.467 286 N HA -0.036 4.994 4.740 0.483 0.000 0.184 286 N C 0.867 176.285 175.510 -0.153 0.000 1.106 286 N CA 0.993 53.968 53.050 -0.125 0.000 0.892 286 N CB 0.043 38.434 38.487 -0.160 0.000 0.969 286 N HN 0.471 nan 8.380 nan 0.000 0.454 287 G N 0.495 109.205 108.800 -0.150 0.000 2.582 287 G HA2 -0.363 3.886 3.960 0.483 0.000 0.288 287 G HA3 -0.363 3.886 3.960 0.483 0.000 0.288 287 G C 1.011 175.743 174.900 -0.280 0.000 1.247 287 G CA 0.343 45.352 45.100 -0.151 0.000 0.972 287 G HN 0.314 nan 8.290 nan 0.000 0.557 288 V N 1.146 120.908 119.914 -0.254 0.000 2.568 288 V HA -0.176 4.233 4.120 0.483 0.000 0.253 288 V C 2.487 178.357 176.094 -0.374 0.000 1.072 288 V CA 3.204 65.265 62.300 -0.398 0.000 1.084 288 V CB -0.894 30.804 31.823 -0.208 0.000 0.676 288 V HN 0.656 nan 8.190 nan 0.000 0.469 289 N N 0.253 118.783 118.700 -0.285 0.000 2.381 289 N HA -0.134 4.896 4.740 0.483 0.000 0.182 289 N C 1.372 176.737 175.510 -0.243 0.000 1.025 289 N CA 1.362 54.262 53.050 -0.251 0.000 0.888 289 N CB -0.218 38.160 38.487 -0.182 0.000 0.965 289 N HN 0.523 nan 8.380 nan 0.000 0.438 290 D N 0.370 120.555 120.400 -0.359 0.000 2.178 290 D HA -0.068 4.862 4.640 0.483 0.000 0.201 290 D C 1.778 177.913 176.300 -0.276 0.000 0.980 290 D CA 0.764 54.443 54.000 -0.535 0.000 0.842 290 D CB 0.010 40.127 40.800 -1.140 0.000 0.948 290 D HN 0.356 nan 8.370 nan 0.000 0.472 291 I N 0.621 121.073 120.570 -0.196 0.000 2.235 291 I HA -0.164 4.296 4.170 0.483 0.000 0.241 291 I C 2.259 178.468 176.117 0.155 0.000 1.085 291 I CA 0.786 62.136 61.300 0.083 0.000 1.378 291 I CB -0.061 37.861 38.000 -0.131 0.000 1.076 291 I HN -0.149 nan 8.210 nan 0.000 0.415 292 K N 0.729 121.038 120.400 -0.150 0.000 2.209 292 K HA -0.101 4.509 4.320 0.483 0.000 0.204 292 K C 1.189 177.934 176.600 0.242 0.000 1.048 292 K CA 1.017 57.194 56.287 -0.184 0.000 0.940 292 K CB -0.172 31.840 32.500 -0.814 0.000 0.729 292 K HN 0.304 nan 8.250 nan 0.000 0.451 293 N N 0.132 118.930 118.700 0.163 0.000 2.280 293 N HA -0.067 4.963 4.740 0.483 0.000 0.192 293 N C 0.122 175.800 175.510 0.280 0.000 1.109 293 N CA 0.186 53.354 53.050 0.197 0.000 0.855 293 N CB 0.019 38.547 38.487 0.070 0.000 0.974 293 N HN 0.236 nan 8.380 nan 0.000 0.482 294 H N 1.855 121.126 119.070 0.335 0.000 2.790 294 H HA 0.067 4.913 4.556 0.483 0.000 0.358 294 H C 0.865 176.392 175.328 0.331 0.000 1.103 294 H CA 0.679 56.949 56.048 0.369 0.000 1.426 294 H CB 1.133 31.187 29.762 0.486 0.000 1.424 294 H HN -0.060 nan 8.280 nan 0.000 0.599 295 K N 2.946 123.284 120.400 -0.103 0.000 2.113 295 K HA -0.232 4.378 4.320 0.483 0.000 0.208 295 K C 1.911 178.658 176.600 0.245 0.000 1.047 295 K CA 1.743 58.059 56.287 0.049 0.000 0.928 295 K CB -0.142 32.309 32.500 -0.081 0.000 0.716 295 K HN 0.621 nan 8.250 nan 0.000 0.446 296 W N 0.283 121.755 121.300 0.286 0.000 2.392 296 W HA -0.139 4.807 4.660 0.476 0.000 0.279 296 W C 0.958 177.398 176.519 -0.133 0.000 1.225 296 W CA 1.183 58.529 57.345 0.002 0.000 1.233 296 W CB -0.029 29.333 29.460 -0.164 0.000 1.122 296 W HN -0.059 nan 8.180 nan 0.000 0.561 297 F N -0.111 119.993 119.950 0.255 0.000 2.693 297 F HA 0.281 5.095 4.527 0.480 0.000 0.303 297 F C 2.115 177.908 175.800 -0.012 0.000 1.097 297 F CA 0.424 58.458 58.000 0.056 0.000 1.330 297 F CB -0.966 38.253 39.000 0.365 0.000 1.067 297 F HN -0.076 nan 8.300 nan 0.000 0.565 298 A N -0.009 122.898 122.820 0.144 0.000 1.986 298 A HA -0.245 4.365 4.320 0.483 0.000 0.220 298 A C 2.299 179.878 177.584 -0.008 0.000 1.171 298 A CA 2.387 54.474 52.037 0.082 0.000 0.640 298 A CB -1.213 17.814 19.000 0.044 0.000 0.811 298 A HN 0.380 nan 8.150 nan 0.000 0.451 299 T N -2.938 111.559 114.554 -0.095 0.000 3.100 299 T HA 0.122 4.762 4.350 0.483 0.000 0.253 299 T C 0.873 175.457 174.700 -0.192 0.000 1.118 299 T CA 0.914 62.931 62.100 -0.138 0.000 1.058 299 T CB -0.848 67.914 68.868 -0.177 0.000 0.953 299 T HN 0.539 nan 8.240 nan 0.000 0.515 300 T N 1.079 115.474 114.554 -0.265 0.000 2.817 300 T HA 0.254 4.894 4.350 0.483 0.000 0.293 300 T C -0.637 173.743 174.700 -0.534 0.000 0.964 300 T CA -0.760 61.060 62.100 -0.466 0.000 1.085 300 T CB 0.956 69.408 68.868 -0.693 0.000 0.921 300 T HN 0.087 nan 8.240 nan 0.000 0.502 301 D N 3.745 123.936 120.400 -0.348 0.000 2.479 301 D HA 0.180 5.110 4.640 0.483 0.000 0.218 301 D C 0.436 176.664 176.300 -0.121 0.000 1.131 301 D CA -0.829 53.065 54.000 -0.178 0.000 0.916 301 D CB -0.010 40.749 40.800 -0.068 0.000 1.022 301 D HN 0.768 nan 8.370 nan 0.000 0.515 302 W N 2.857 124.179 121.300 0.036 0.000 2.342 302 W HA -0.127 4.813 4.660 0.466 0.000 0.297 302 W C 2.145 178.713 176.519 0.080 0.000 1.213 302 W CA 0.157 57.528 57.345 0.045 0.000 1.251 302 W CB -0.255 29.210 29.460 0.008 0.000 1.136 302 W HN 0.411 nan 8.180 nan 0.000 0.526 303 I N 0.098 120.822 120.570 0.258 0.000 2.252 303 I HA -0.282 4.178 4.170 0.483 0.000 0.245 303 I C 2.600 178.819 176.117 0.171 0.000 1.102 303 I CA 1.399 62.799 61.300 0.167 0.000 1.385 303 I CB -0.902 37.153 38.000 0.090 0.000 1.064 303 I HN -0.019 nan 8.210 nan 0.000 0.414 304 A N 0.951 123.845 122.820 0.125 0.000 1.930 304 A HA -0.125 4.484 4.320 0.483 0.000 0.217 304 A C 2.287 179.969 177.584 0.164 0.000 1.175 304 A CA 1.142 53.244 52.037 0.107 0.000 0.627 304 A CB -0.518 18.521 19.000 0.064 0.000 0.815 304 A HN 0.282 nan 8.150 nan 0.000 0.443 305 I N -1.404 119.284 120.570 0.196 0.000 2.179 305 I HA -0.238 4.222 4.170 0.483 0.000 0.242 305 I C 2.431 178.781 176.117 0.388 0.000 1.088 305 I CA 1.738 63.209 61.300 0.286 0.000 1.357 305 I CB -1.370 36.715 38.000 0.142 0.000 1.051 305 I HN 0.584 nan 8.210 nan 0.000 0.409 306 Y N 2.245 122.687 120.300 0.237 0.000 2.165 306 Y HA -0.270 4.580 4.550 0.501 0.000 0.286 306 Y C 2.499 178.352 175.900 -0.078 0.000 1.155 306 Y CA 1.825 59.990 58.100 0.107 0.000 1.164 306 Y CB -0.330 38.122 38.460 -0.014 0.000 0.978 306 Y HN 0.266 nan 8.280 nan 0.000 0.513 307 Q N 0.285 120.060 119.800 -0.042 0.000 2.444 307 Q HA 0.045 4.674 4.340 0.483 0.000 0.206 307 Q C -0.002 175.873 176.000 -0.208 0.000 0.948 307 Q CA 0.435 56.139 55.803 -0.165 0.000 0.946 307 Q CB 0.087 28.823 28.738 -0.004 0.000 1.027 307 Q HN 0.445 nan 8.270 nan 0.000 0.513 308 R N -0.311 120.085 120.500 -0.174 0.000 3.641 308 R HA -0.218 4.411 4.340 0.483 0.000 0.286 308 R C 0.413 176.651 176.300 -0.102 0.000 1.153 308 R CA 0.689 56.575 56.100 -0.356 0.000 0.775 308 R CB -1.451 28.410 30.300 -0.731 0.000 1.215 308 R HN 0.198 nan 8.270 nan 0.000 0.474 309 K N 0.183 120.612 120.400 0.047 0.000 2.361 309 K HA 0.092 4.701 4.320 0.483 0.000 0.196 309 K C 0.666 177.331 176.600 0.109 0.000 1.039 309 K CA 0.529 56.846 56.287 0.050 0.000 1.001 309 K CB 0.592 33.109 32.500 0.029 0.000 0.795 309 K HN -0.013 nan 8.250 nan 0.000 0.495 310 V N 2.531 122.585 119.914 0.233 0.000 2.583 310 V HA 0.026 4.436 4.120 0.483 0.000 0.287 310 V C 0.346 176.520 176.094 0.133 0.000 1.051 310 V CA -0.460 61.940 62.300 0.166 0.000 1.010 310 V CB 1.192 33.133 31.823 0.196 0.000 0.988 310 V HN 0.197 nan 8.190 nan 0.000 0.478 311 E N 3.306 123.475 120.200 -0.052 0.000 2.299 311 E HA 0.395 5.035 4.350 0.483 0.000 0.272 311 E C 0.242 176.598 176.600 -0.406 0.000 1.043 311 E CA -0.435 55.880 56.400 -0.143 0.000 0.895 311 E CB 0.788 30.395 29.700 -0.155 0.000 1.011 311 E HN 0.872 nan 8.360 nan 0.000 0.432 312 A N 6.012 128.555 122.820 -0.462 0.000 2.483 312 A HA 0.151 4.761 4.320 0.483 0.000 0.238 312 A C -1.458 175.650 177.584 -0.793 0.000 1.070 312 A CA -1.054 50.420 52.037 -0.939 0.000 0.770 312 A CB 0.087 18.779 19.000 -0.513 0.000 1.008 312 A HN 0.690 nan 8.150 nan 0.000 0.497 313 P HA 0.011 nan 4.420 nan 0.000 0.226 313 P C -0.227 176.757 177.300 -0.528 0.000 1.153 313 P CA 1.062 63.692 63.100 -0.784 0.000 0.777 313 P CB 0.019 31.064 31.700 -1.091 0.000 0.794 314 F N 0.429 120.017 119.950 -0.603 0.000 2.607 314 F HA 0.515 5.328 4.527 0.476 0.000 0.322 314 F C -1.660 174.008 175.800 -0.221 0.000 1.176 314 F CA -1.653 56.136 58.000 -0.352 0.000 0.977 314 F CB 1.040 39.864 39.000 -0.294 0.000 1.242 314 F HN -0.379 nan 8.300 nan 0.000 0.465 315 I N 7.820 127.931 120.570 -0.765 0.000 2.382 315 I HA 0.404 4.864 4.170 0.483 0.000 0.286 315 I C -2.171 173.478 176.117 -0.780 0.000 1.002 315 I CA -1.958 58.956 61.300 -0.643 0.000 1.135 315 I CB 1.716 39.528 38.000 -0.313 0.000 1.288 315 I HN 0.463 nan 8.210 nan 0.000 0.448 316 P HA 0.049 nan 4.420 nan 0.000 0.268 316 P C -0.705 176.527 177.300 -0.114 0.000 1.208 316 P CA -0.315 62.524 63.100 -0.435 0.000 0.777 316 P CB 0.455 32.043 31.700 -0.187 0.000 0.875 317 K N 1.765 122.188 120.400 0.038 0.000 2.416 317 K HA 0.201 4.811 4.320 0.483 0.000 0.283 317 K C -0.548 176.167 176.600 0.191 0.000 1.037 317 K CA 0.408 56.762 56.287 0.112 0.000 0.995 317 K CB -0.067 32.510 32.500 0.128 0.000 0.938 317 K HN 0.417 nan 8.250 nan 0.000 0.475 318 F N 3.399 123.357 119.950 0.013 0.000 2.659 318 F HA 0.239 5.060 4.527 0.490 0.000 0.342 318 F C -0.472 175.345 175.800 0.029 0.000 1.168 318 F CA -0.663 57.352 58.000 0.024 0.000 1.003 318 F CB 0.892 39.893 39.000 0.001 0.000 1.267 318 F HN 0.352 nan 8.300 nan 0.000 0.463 319 K N 4.711 124.864 120.400 -0.412 0.000 2.814 319 K HA 0.627 5.237 4.320 0.483 0.000 0.213 319 K C -0.021 176.287 176.600 -0.488 0.000 1.113 319 K CA -0.063 56.031 56.287 -0.322 0.000 1.145 319 K CB 0.763 33.179 32.500 -0.140 0.000 0.948 319 K HN 0.806 nan 8.250 nan 0.000 0.464 320 G N 1.146 109.328 108.800 -1.029 0.000 2.428 320 G HA2 -0.112 4.138 3.960 0.483 0.000 0.681 320 G HA3 -0.112 4.138 3.960 0.483 0.000 0.681 320 G C -2.770 171.689 174.900 -0.735 0.000 1.340 320 G CA -1.192 43.489 45.100 -0.698 0.000 0.915 320 G HN -0.127 nan 8.290 nan 0.000 0.645 321 P HA 0.096 nan 4.420 nan 0.000 0.220 321 P C 1.471 178.692 177.300 -0.132 0.000 1.148 321 P CA 1.874 65.067 63.100 0.155 0.000 0.803 321 P CB 0.238 32.085 31.700 0.245 0.000 0.782 322 G N -0.795 107.712 108.800 -0.487 0.000 3.936 322 G HA2 0.072 4.322 3.960 0.483 0.000 0.296 322 G HA3 0.072 4.322 3.960 0.483 0.000 0.296 322 G C -0.625 174.141 174.900 -0.223 0.000 1.121 322 G CA -0.087 44.590 45.100 -0.705 0.000 0.899 322 G HN 0.119 nan 8.290 nan 0.000 0.542 323 D N 0.480 120.826 120.400 -0.090 0.000 2.424 323 D HA 0.280 5.210 4.640 0.483 0.000 0.244 323 D C 1.449 177.863 176.300 0.190 0.000 1.134 323 D CA 0.496 54.485 54.000 -0.017 0.000 0.881 323 D CB 1.147 41.869 40.800 -0.129 0.000 1.191 323 D HN 0.069 nan 8.370 nan 0.000 0.445 324 T N -0.879 113.780 114.554 0.176 0.000 3.231 324 T HA 0.082 4.722 4.350 0.483 0.000 0.292 324 T C 1.455 176.367 174.700 0.354 0.000 1.001 324 T CA 0.175 62.462 62.100 0.312 0.000 0.920 324 T CB -0.412 68.535 68.868 0.132 0.000 1.140 324 T HN 0.276 nan 8.240 nan 0.000 0.525 325 S N 2.125 117.970 115.700 0.242 0.000 2.442 325 S HA -0.097 4.662 4.470 0.483 0.000 0.236 325 S C 1.504 176.222 174.600 0.197 0.000 1.007 325 S CA 0.524 58.834 58.200 0.184 0.000 0.965 325 S CB -0.618 62.655 63.200 0.121 0.000 0.773 325 S HN 0.512 nan 8.310 nan 0.000 0.504 326 N N 0.518 119.369 118.700 0.253 0.000 2.383 326 N HA 0.269 5.299 4.740 0.483 0.000 0.192 326 N C -0.929 174.521 175.510 -0.099 0.000 1.141 326 N CA 0.221 53.328 53.050 0.095 0.000 0.851 326 N CB -0.020 38.536 38.487 0.115 0.000 0.976 326 N HN 0.433 nan 8.380 nan 0.000 0.465 327 F N 0.739 120.779 119.950 0.150 0.000 2.492 327 F HA 0.272 5.084 4.527 0.475 0.000 0.327 327 F C 0.874 176.745 175.800 0.119 0.000 1.079 327 F CA -1.130 56.974 58.000 0.173 0.000 0.967 327 F CB 1.173 40.311 39.000 0.230 0.000 1.169 327 F HN -0.237 nan 8.300 nan 0.000 0.472 328 D N 1.350 121.905 120.400 0.259 0.000 2.362 328 D HA 0.039 4.969 4.640 0.483 0.000 0.238 328 D C -0.606 175.697 176.300 0.005 0.000 1.212 328 D CA 0.269 54.294 54.000 0.042 0.000 0.902 328 D CB 0.647 41.363 40.800 -0.140 0.000 1.180 328 D HN 0.383 nan 8.370 nan 0.000 0.445 329 D N 0.475 120.795 120.400 -0.133 0.000 2.210 329 D HA 0.249 5.179 4.640 0.483 0.000 0.249 329 D C -0.389 175.732 176.300 -0.297 0.000 1.078 329 D CA 0.067 54.017 54.000 -0.082 0.000 0.875 329 D CB 0.705 41.489 40.800 -0.026 0.000 1.175 329 D HN 0.235 nan 8.370 nan 0.000 0.440 330 Y N -0.088 120.245 120.300 0.056 0.000 2.536 330 Y HA 0.159 4.998 4.550 0.482 0.000 0.347 330 Y C 0.770 176.687 175.900 0.030 0.000 1.000 330 Y CA -1.046 57.078 58.100 0.041 0.000 1.051 330 Y CB 1.379 39.862 38.460 0.038 0.000 1.259 330 Y HN 0.242 nan 8.280 nan 0.000 0.468 331 E N 2.335 122.641 120.200 0.177 0.000 2.415 331 E HA 0.006 4.645 4.350 0.483 0.000 0.263 331 E C -0.862 175.799 176.600 0.103 0.000 0.995 331 E CA -0.298 56.166 56.400 0.107 0.000 0.915 331 E CB 0.593 30.342 29.700 0.081 0.000 0.951 331 E HN 0.472 nan 8.360 nan 0.000 0.449 332 E N 3.922 124.166 120.200 0.074 0.000 2.229 332 E HA 0.096 4.735 4.350 0.483 0.000 0.283 332 E C -0.349 176.277 176.600 0.042 0.000 1.030 332 E CA -0.054 56.380 56.400 0.057 0.000 0.836 332 E CB 1.325 31.054 29.700 0.049 0.000 1.068 332 E HN 0.557 nan 8.360 nan 0.000 0.401 333 E N 2.506 122.727 120.200 0.034 0.000 2.244 333 E HA 0.189 4.829 4.350 0.483 0.000 0.266 333 E C -0.649 175.967 176.600 0.026 0.000 0.914 333 E CA -0.788 55.628 56.400 0.027 0.000 0.794 333 E CB 1.214 30.926 29.700 0.020 0.000 1.210 333 E HN 0.444 nan 8.360 nan 0.000 0.414 334 E N 2.939 123.155 120.200 0.026 0.000 2.415 334 E HA 0.094 4.734 4.350 0.483 0.000 0.262 334 E C -0.268 176.352 176.600 0.032 0.000 1.038 334 E CA -0.096 56.322 56.400 0.030 0.000 0.921 334 E CB 0.588 30.305 29.700 0.028 0.000 0.950 334 E HN 0.388 nan 8.360 nan 0.000 0.438 335 I N 2.840 123.438 120.570 0.046 0.000 2.287 335 I HA 0.186 4.646 4.170 0.483 0.000 0.290 335 I C 0.520 176.673 176.117 0.060 0.000 1.069 335 I CA -0.377 60.960 61.300 0.061 0.000 1.237 335 I CB 0.389 38.451 38.000 0.104 0.000 1.418 335 I HN 0.420 nan 8.210 nan 0.000 0.481 336 R N 5.371 125.896 120.500 0.043 0.000 2.312 336 R HA 0.655 5.285 4.340 0.483 0.000 0.311 336 R C -0.762 175.565 176.300 0.045 0.000 1.004 336 R CA -0.405 55.719 56.100 0.039 0.000 0.902 336 R CB 1.444 31.759 30.300 0.025 0.000 1.073 336 R HN 0.402 nan 8.270 nan 0.000 0.457 340 N N 3.484 122.199 118.700 0.026 0.000 2.362 340 N HA 0.289 5.319 4.740 0.483 0.000 0.298 340 N C -0.967 174.559 175.510 0.027 0.000 1.048 340 N CA -0.324 52.741 53.050 0.025 0.000 0.858 340 N CB 2.417 40.916 38.487 0.021 0.000 1.218 340 N HN 0.309 nan 8.380 nan 0.000 0.488 341 E N 1.672 121.890 120.200 0.031 0.000 2.324 341 E HA 0.024 4.664 4.350 0.483 0.000 0.271 341 E C -0.863 175.757 176.600 0.033 0.000 1.028 341 E CA -0.049 56.372 56.400 0.035 0.000 0.890 341 E CB 0.472 30.197 29.700 0.041 0.000 1.004 341 E HN 0.128 nan 8.360 nan 0.000 0.431 342 K N 2.646 123.065 120.400 0.033 0.000 2.138 342 K HA 0.270 4.879 4.320 0.483 0.000 0.263 342 K C -0.569 176.075 176.600 0.075 0.000 0.965 342 K CA -0.466 55.844 56.287 0.038 0.000 0.868 342 K CB 1.230 33.742 32.500 0.021 0.000 1.083 342 K HN 0.688 nan 8.250 nan 0.000 0.443 343 C N 2.219 121.571 119.300 0.087 0.000 4.114 343 C HA -0.146 4.604 4.460 0.483 0.000 0.300 343 C C 1.846 176.927 174.990 0.152 0.000 1.423 343 C CA 0.537 59.636 59.018 0.134 0.000 2.034 343 C CB -2.419 25.496 27.740 0.292 0.000 1.299 343 C HN 1.077 nan 8.230 nan 0.000 0.727 344 G N 0.834 109.686 108.800 0.088 0.000 2.514 344 G HA2 -0.306 3.944 3.960 0.483 0.000 0.217 344 G HA3 -0.306 3.944 3.960 0.483 0.000 0.217 344 G C 1.370 176.302 174.900 0.053 0.000 1.198 344 G CA 1.593 46.741 45.100 0.080 0.000 0.780 344 G HN 0.663 nan 8.290 nan 0.000 0.565 345 K N 0.788 121.192 120.400 0.006 0.000 2.009 345 K HA -0.102 4.508 4.320 0.483 0.000 0.210 345 K C 2.428 178.969 176.600 -0.097 0.000 1.049 345 K CA 1.906 58.174 56.287 -0.033 0.000 0.929 345 K CB -0.438 32.035 32.500 -0.046 0.000 0.714 345 K HN 0.343 nan 8.250 nan 0.000 0.440 346 E N -0.855 119.228 120.200 -0.194 0.000 2.118 346 E HA -0.138 4.501 4.350 0.483 0.000 0.195 346 E C 0.808 177.036 176.600 -0.621 0.000 0.992 346 E CA 1.513 57.621 56.400 -0.486 0.000 0.804 346 E CB -0.098 29.159 29.700 -0.738 0.000 0.741 346 E HN 0.357 nan 8.360 nan 0.000 0.458 347 F N -0.723 119.228 119.950 0.001 0.000 2.735 347 F HA 0.295 5.111 4.527 0.483 0.000 0.304 347 F C 1.759 177.607 175.800 0.079 0.000 1.119 347 F CA -0.284 57.736 58.000 0.034 0.000 1.280 347 F CB 0.196 39.167 39.000 -0.048 0.000 0.994 347 F HN -0.119 nan 8.300 nan 0.000 0.520 348 S N 1.360 117.134 115.700 0.123 0.000 2.372 348 S HA -0.289 4.471 4.470 0.483 0.000 0.227 348 S C 2.108 176.783 174.600 0.124 0.000 1.044 348 S CA 2.434 60.696 58.200 0.103 0.000 1.050 348 S CB -0.236 62.987 63.200 0.038 0.000 0.901 348 S HN 0.693 nan 8.310 nan 0.000 0.447 349 E N -0.979 119.288 120.200 0.112 0.000 2.481 349 E HA 0.052 4.692 4.350 0.483 0.000 0.195 349 E C 0.777 177.450 176.600 0.121 0.000 1.047 349 E CA -0.251 56.195 56.400 0.078 0.000 0.867 349 E CB -0.281 29.427 29.700 0.013 0.000 0.858 349 E HN 0.563 nan 8.360 nan 0.000 0.513 350 F N 0.000 119.999 119.950 0.082 0.000 2.286 350 F HA 0.000 4.816 4.527 0.482 0.000 0.279 350 F CA 0.000 58.051 58.000 0.085 0.000 1.383 350 F CB 0.000 39.077 39.000 0.128 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574