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 3k2i_1_B DATA FIRST_RESID 3 DATA SEQUENCE ATLILEPXXX CCWNEPVRIA VRGLAPEQRV TLRASLRDEK GALFRAHARY DATA SEQUENCE CADACGELDL ERAPALGGSF AGLEPMGLLW ALEPEKPFWR FLKRDVQIPF DATA SEQUENCE VVELEVLDGH DPEPGRLLCQ AQHERHFLPP GVWRQSVRAG RVRATLFLPP DATA SEQUENCE GPGPFPGIID IFGIGGGLLE YRASLLAGHG FATLALAYYN FEDLPNNMDN DATA SEQUENCE ISLEYFEEAV CYMLQHPQVK GPGIGLLGIS LGADICLSMA SFLKNVSATV DATA SEQUENCE SINGSGISGN TAINYKHSSI PPLGYDLRRI KVAFSGLVDI VDIRNALVGG DATA SEQUENCE YKNPSMIPIE KAQGPILLIV GQDDHNWRSE LYAQTVSERL QAHGKEKPQI DATA SEQUENCE ICYPGTGHYI EPPYFPLCPA SLHRLLNKHV IWGGEPRAHS KAQEDAWKQI DATA SEQUENCE LAFFCKHL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.574 177.584 -0.016 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 4 T N -0.632 113.909 114.554 -0.021 0.000 2.894 4 T HA 0.730 5.082 4.350 0.003 0.000 0.309 4 T C -1.350 173.329 174.700 -0.036 0.000 1.208 4 T CA -0.762 61.323 62.100 -0.024 0.000 1.016 4 T CB 1.461 70.317 68.868 -0.020 0.000 1.192 4 T HN 1.055 nan 8.240 nan 0.000 0.491 5 L N 1.880 123.079 121.223 -0.040 0.000 2.325 5 L HA 0.783 5.125 4.340 0.003 0.000 0.278 5 L C -0.838 175.994 176.870 -0.064 0.000 1.023 5 L CA -1.583 53.222 54.840 -0.058 0.000 0.811 5 L CB 1.173 43.199 42.059 -0.055 0.000 1.249 5 L HN 0.868 nan 8.230 nan 0.000 0.431 6 I N 4.574 125.093 120.570 -0.084 0.000 2.548 6 I HA 0.345 4.517 4.170 0.003 0.000 0.287 6 I C -1.225 174.819 176.117 -0.121 0.000 1.103 6 I CA -0.369 60.881 61.300 -0.084 0.000 1.049 6 I CB 1.624 39.587 38.000 -0.062 0.000 1.232 6 I HN 0.363 nan 8.210 nan 0.000 0.429 7 L N 5.973 127.106 121.223 -0.150 0.000 2.334 7 L HA 0.603 4.945 4.340 0.003 0.000 0.275 7 L C -0.621 176.174 176.870 -0.126 0.000 1.036 7 L CA -0.605 54.108 54.840 -0.211 0.000 0.807 7 L CB 1.881 43.676 42.059 -0.439 0.000 1.231 7 L HN 0.558 nan 8.230 nan 0.000 0.438 8 E N 2.478 122.612 120.200 -0.110 0.000 2.304 8 E HA 0.470 4.822 4.350 0.003 0.000 0.277 8 E C -2.574 174.001 176.600 -0.041 0.000 0.898 8 E CA -1.220 55.145 56.400 -0.058 0.000 0.764 8 E CB 3.028 32.697 29.700 -0.053 0.000 1.216 8 E HN 0.284 nan 8.360 nan 0.000 0.419 14 C N 4.610 123.913 119.300 0.005 0.000 2.382 14 C HA 0.411 4.873 4.460 0.003 0.000 0.363 14 C C 1.723 176.664 174.990 -0.081 0.000 1.213 14 C CA -0.220 58.788 59.018 -0.017 0.000 2.363 14 C CB 0.993 28.730 27.740 -0.004 0.000 2.397 14 C HN 1.026 nan 8.230 nan 0.000 0.573 15 W N 3.098 124.189 121.300 -0.349 0.000 2.321 15 W HA -0.148 4.513 4.660 0.003 0.000 0.306 15 W C 1.750 178.256 176.519 -0.020 0.000 1.217 15 W CA 2.393 59.551 57.345 -0.312 0.000 1.257 15 W CB -0.270 28.750 29.460 -0.734 0.000 1.145 15 W HN 0.935 nan 8.180 nan 0.000 0.509 16 N N 0.640 119.378 118.700 0.063 0.000 2.521 16 N HA -0.106 4.636 4.740 0.003 0.000 0.188 16 N C -0.313 175.273 175.510 0.126 0.000 1.146 16 N CA 0.565 53.640 53.050 0.043 0.000 0.893 16 N CB -0.760 37.554 38.487 -0.287 0.000 0.975 16 N HN 0.226 nan 8.380 nan 0.000 0.451 17 E N 2.241 122.478 120.200 0.060 0.000 2.229 17 E HA 0.238 4.590 4.350 0.003 0.000 0.283 17 E C -2.225 174.379 176.600 0.007 0.000 1.030 17 E CA -2.032 54.412 56.400 0.073 0.000 0.836 17 E CB 0.768 30.486 29.700 0.029 0.000 1.068 17 E HN 0.279 nan 8.360 nan 0.000 0.401 18 P HA -0.021 nan 4.420 nan 0.000 0.269 18 P C -0.750 176.481 177.300 -0.116 0.000 1.209 18 P CA -0.066 62.974 63.100 -0.100 0.000 0.776 18 P CB 0.778 32.499 31.700 0.035 0.000 0.876 19 V N 2.742 122.544 119.914 -0.186 0.000 3.040 19 V HA 0.553 4.675 4.120 0.003 0.000 0.312 19 V C -0.760 175.248 176.094 -0.144 0.000 1.115 19 V CA -1.193 61.020 62.300 -0.144 0.000 0.998 19 V CB 2.356 34.079 31.823 -0.165 0.000 1.042 19 V HN 0.493 nan 8.190 nan 0.000 0.433 20 R N 4.963 125.391 120.500 -0.121 0.000 2.288 20 R HA 0.544 4.886 4.340 0.003 0.000 0.326 20 R C -1.282 174.937 176.300 -0.134 0.000 0.959 20 R CA -0.475 55.560 56.100 -0.107 0.000 0.834 20 R CB 0.865 31.122 30.300 -0.073 0.000 1.157 20 R HN 0.764 nan 8.270 nan 0.000 0.470 21 I N 3.385 123.867 120.570 -0.147 0.000 2.385 21 I HA 0.438 4.610 4.170 0.003 0.000 0.294 21 I C -0.008 176.021 176.117 -0.147 0.000 0.988 21 I CA -0.377 60.825 61.300 -0.162 0.000 1.265 21 I CB 1.830 39.727 38.000 -0.172 0.000 1.388 21 I HN 0.640 nan 8.210 nan 0.000 0.480 22 A N 5.733 128.472 122.820 -0.135 0.000 2.549 22 A HA 0.852 5.174 4.320 0.003 0.000 0.297 22 A C -1.281 176.240 177.584 -0.105 0.000 1.061 22 A CA -0.505 51.463 52.037 -0.115 0.000 0.690 22 A CB 1.772 20.719 19.000 -0.088 0.000 1.287 22 A HN 0.388 nan 8.150 nan 0.000 0.402 23 V N 1.294 121.149 119.914 -0.098 0.000 2.789 23 V HA 0.743 4.865 4.120 0.003 0.000 0.311 23 V C 0.010 176.070 176.094 -0.056 0.000 1.073 23 V CA -0.659 61.595 62.300 -0.077 0.000 0.921 23 V CB 1.957 33.729 31.823 -0.084 0.000 1.009 23 V HN 1.004 nan 8.190 nan 0.000 0.426 24 R N 1.295 121.769 120.500 -0.042 0.000 2.808 24 R HA 0.646 4.988 4.340 0.003 0.000 0.272 24 R C 0.570 176.855 176.300 -0.024 0.000 0.995 24 R CA 0.157 56.238 56.100 -0.031 0.000 0.917 24 R CB 2.023 32.306 30.300 -0.028 0.000 1.217 24 R HN 1.191 nan 8.270 nan 0.000 0.471 25 G N 1.865 110.654 108.800 -0.019 0.000 2.149 25 G HA2 -0.221 3.741 3.960 0.003 0.000 0.235 25 G HA3 -0.221 3.741 3.960 0.003 0.000 0.235 25 G C -0.404 174.488 174.900 -0.014 0.000 1.018 25 G CA 0.120 45.211 45.100 -0.015 0.000 0.728 25 G HN 0.303 nan 8.290 nan 0.000 0.508 26 L N -0.151 121.064 121.223 -0.015 0.000 2.365 26 L HA 0.814 5.156 4.340 0.003 0.000 0.267 26 L C 1.178 178.042 176.870 -0.011 0.000 1.033 26 L CA -0.697 54.135 54.840 -0.013 0.000 0.802 26 L CB 1.393 43.445 42.059 -0.012 0.000 1.267 26 L HN 0.313 nan 8.230 nan 0.000 0.457 27 A N 1.405 124.218 122.820 -0.011 0.000 2.407 27 A HA 0.446 4.768 4.320 0.003 0.000 0.248 27 A C -2.331 175.248 177.584 -0.009 0.000 1.082 27 A CA -1.239 50.791 52.037 -0.011 0.000 0.785 27 A CB -0.470 18.522 19.000 -0.014 0.000 1.020 27 A HN 0.395 nan 8.150 nan 0.000 0.489 28 P HA 0.076 nan 4.420 nan 0.000 0.260 28 P C -0.301 176.997 177.300 -0.003 0.000 1.172 28 P CA 0.886 63.984 63.100 -0.003 0.000 0.760 28 P CB -0.067 31.631 31.700 -0.003 0.000 0.773 29 E N -0.563 119.639 120.200 0.004 0.000 2.586 29 E HA -0.304 4.048 4.350 0.003 0.000 0.259 29 E C 0.140 176.737 176.600 -0.006 0.000 1.107 29 E CA 0.408 56.813 56.400 0.007 0.000 0.754 29 E CB -1.516 28.187 29.700 0.005 0.000 1.335 29 E HN 0.586 nan 8.360 nan 0.000 0.411 30 Q N 1.008 120.803 119.800 -0.009 0.000 2.332 30 Q HA 0.144 4.486 4.340 0.003 0.000 0.263 30 Q C -0.280 175.701 176.000 -0.032 0.000 0.979 30 Q CA -0.140 55.646 55.803 -0.028 0.000 0.885 30 Q CB 0.658 29.383 28.738 -0.022 0.000 1.218 30 Q HN 0.146 nan 8.270 nan 0.000 0.405 31 R N 2.347 122.774 120.500 -0.122 0.000 2.267 31 R HA 0.285 4.627 4.340 0.003 0.000 0.319 31 R C -0.499 175.730 176.300 -0.118 0.000 1.067 31 R CA -0.288 55.652 56.100 -0.266 0.000 0.936 31 R CB 0.648 30.488 30.300 -0.767 0.000 1.006 31 R HN 0.484 nan 8.270 nan 0.000 0.452 32 V N -0.891 119.101 119.914 0.130 0.000 3.078 32 V HA 0.626 4.748 4.120 0.003 0.000 0.311 32 V C -0.423 175.846 176.094 0.291 0.000 1.138 32 V CA -0.827 61.574 62.300 0.169 0.000 1.007 32 V CB 2.451 34.341 31.823 0.110 0.000 1.045 32 V HN 0.596 nan 8.190 nan 0.000 0.432 33 T N 3.786 118.461 114.554 0.201 0.000 2.807 33 T HA 0.748 5.101 4.350 0.003 0.000 0.279 33 T C -0.750 174.038 174.700 0.147 0.000 0.993 33 T CA -0.197 62.005 62.100 0.171 0.000 0.970 33 T CB 1.239 70.180 68.868 0.120 0.000 0.950 33 T HN 0.606 nan 8.240 nan 0.000 0.441 34 L N 3.644 124.978 121.223 0.185 0.000 2.295 34 L HA 0.572 4.914 4.340 0.003 0.000 0.285 34 L C 0.422 177.367 176.870 0.126 0.000 1.035 34 L CA -0.246 54.674 54.840 0.134 0.000 0.806 34 L CB 1.091 43.233 42.059 0.137 0.000 1.214 34 L HN 0.404 nan 8.230 nan 0.000 0.426 35 R N 2.260 122.812 120.500 0.086 0.000 2.670 35 R HA 0.902 5.244 4.340 0.003 0.000 0.289 35 R C -1.182 175.158 176.300 0.066 0.000 0.965 35 R CA -0.991 55.162 56.100 0.088 0.000 0.899 35 R CB 2.188 32.522 30.300 0.056 0.000 1.173 35 R HN 0.670 nan 8.270 nan 0.000 0.456 36 A N 1.131 123.996 122.820 0.074 0.000 2.386 36 A HA 0.717 5.039 4.320 0.003 0.000 0.311 36 A C -0.786 176.845 177.584 0.078 0.000 1.068 36 A CA -0.636 51.438 52.037 0.062 0.000 0.743 36 A CB 1.671 20.699 19.000 0.046 0.000 1.258 36 A HN 0.751 nan 8.150 nan 0.000 0.429 37 S N 0.645 116.392 115.700 0.077 0.000 2.556 37 S HA 0.815 5.287 4.470 0.003 0.000 0.271 37 S C -1.156 173.498 174.600 0.091 0.000 1.135 37 S CA -0.598 57.655 58.200 0.089 0.000 0.858 37 S CB 1.460 64.697 63.200 0.062 0.000 1.114 37 S HN 2.209 nan 8.310 nan 0.000 0.468 38 L N -0.927 120.357 121.223 0.102 0.000 2.518 38 L HA 0.775 5.117 4.340 0.003 0.000 0.257 38 L C -1.074 175.818 176.870 0.036 0.000 0.980 38 L CA -0.792 54.074 54.840 0.044 0.000 0.837 38 L CB 1.772 43.824 42.059 -0.012 0.000 1.410 38 L HN 0.930 nan 8.230 nan 0.000 0.410 39 R N 1.473 121.959 120.500 -0.023 0.000 2.445 39 R HA 0.550 4.892 4.340 0.003 0.000 0.308 39 R C -0.839 175.418 176.300 -0.072 0.000 0.961 39 R CA -0.488 55.616 56.100 0.006 0.000 0.862 39 R CB 1.116 31.434 30.300 0.030 0.000 1.144 39 R HN 0.965 nan 8.270 nan 0.000 0.447 40 D N 1.670 122.074 120.400 0.007 0.000 2.447 40 D HA -0.017 4.625 4.640 0.003 0.000 0.265 40 D C 0.255 176.666 176.300 0.185 0.000 1.250 40 D CA -0.218 53.811 54.000 0.049 0.000 1.046 40 D CB 0.616 41.490 40.800 0.122 0.000 1.095 40 D HN 0.491 nan 8.370 nan 0.000 0.555 41 E N -1.356 118.966 120.200 0.204 0.000 2.347 41 E HA -0.053 4.299 4.350 0.003 0.000 0.196 41 E C 1.007 177.663 176.600 0.093 0.000 1.008 41 E CA 0.582 57.048 56.400 0.110 0.000 0.852 41 E CB 0.151 29.867 29.700 0.027 0.000 0.783 41 E HN 0.234 nan 8.360 nan 0.000 0.505 42 K N -0.605 119.878 120.400 0.138 0.000 2.374 42 K HA 0.148 4.470 4.320 0.003 0.000 0.196 42 K C 0.942 177.544 176.600 0.004 0.000 1.023 42 K CA 0.613 56.953 56.287 0.089 0.000 1.103 42 K CB 1.013 33.622 32.500 0.181 0.000 0.848 42 K HN 0.224 nan 8.250 nan 0.000 0.528 43 G N 1.154 109.969 108.800 0.026 0.000 2.143 43 G HA2 -0.286 3.676 3.960 0.003 0.000 0.249 43 G HA3 -0.286 3.676 3.960 0.003 0.000 0.249 43 G C 0.240 175.100 174.900 -0.066 0.000 0.981 43 G CA 0.214 45.302 45.100 -0.020 0.000 0.665 43 G HN 0.486 nan 8.290 nan 0.000 0.528 44 A N -0.074 122.711 122.820 -0.059 0.000 2.366 44 A HA 0.725 5.047 4.320 0.003 0.000 0.272 44 A C 0.207 177.764 177.584 -0.045 0.000 1.135 44 A CA -0.266 51.673 52.037 -0.163 0.000 0.804 44 A CB 0.918 19.753 19.000 -0.274 0.000 1.064 44 A HN 1.234 nan 8.150 nan 0.000 0.499 45 L N 2.833 123.981 121.223 -0.124 0.000 2.305 45 L HA 0.598 4.941 4.340 0.003 0.000 0.281 45 L C -1.038 175.754 176.870 -0.130 0.000 1.085 45 L CA -0.040 54.772 54.840 -0.048 0.000 0.813 45 L CB -0.031 41.993 42.059 -0.058 0.000 1.157 45 L HN 0.552 nan 8.230 nan 0.000 0.436 46 F N 5.558 125.513 119.950 0.008 0.000 2.469 46 F HA 0.709 5.238 4.527 0.003 0.000 0.332 46 F C 0.248 176.067 175.800 0.032 0.000 1.103 46 F CA -0.550 57.476 58.000 0.042 0.000 0.979 46 F CB 1.315 40.356 39.000 0.069 0.000 1.137 46 F HN 0.463 nan 8.300 nan 0.000 0.463 47 R N 2.262 122.872 120.500 0.184 0.000 2.739 47 R HA 0.958 5.300 4.340 0.003 0.000 0.271 47 R C -2.164 174.219 176.300 0.139 0.000 1.010 47 R CA -1.061 55.120 56.100 0.134 0.000 0.897 47 R CB 1.595 31.943 30.300 0.080 0.000 1.236 47 R HN 0.723 nan 8.270 nan 0.000 0.466 48 A N 1.462 124.362 122.820 0.135 0.000 2.594 48 A HA 0.733 5.055 4.320 0.003 0.000 0.295 48 A C -1.429 176.257 177.584 0.170 0.000 1.071 48 A CA -0.712 51.405 52.037 0.133 0.000 0.685 48 A CB 1.573 20.624 19.000 0.086 0.000 1.285 48 A HN 1.081 nan 8.150 nan 0.000 0.405 49 H N -0.643 118.411 119.070 -0.027 0.000 3.008 49 H HA 0.891 5.448 4.556 0.003 0.000 0.354 49 H C -1.059 174.118 175.328 -0.252 0.000 1.252 49 H CA -0.595 55.407 56.048 -0.076 0.000 1.117 49 H CB 1.505 31.225 29.762 -0.070 0.000 1.857 49 H HN 1.708 nan 8.280 nan 0.000 0.547 50 A N 1.980 124.639 122.820 -0.269 0.000 2.594 50 A HA 0.555 4.877 4.320 0.003 0.000 0.296 50 A C -1.079 176.268 177.584 -0.395 0.000 1.061 50 A CA -0.949 50.727 52.037 -0.601 0.000 0.689 50 A CB 1.698 20.149 19.000 -0.914 0.000 1.280 50 A HN 0.678 nan 8.150 nan 0.000 0.406 51 R N 0.706 120.845 120.500 -0.603 0.000 2.407 51 R HA 0.673 5.015 4.340 0.003 0.000 0.303 51 R C -1.356 174.538 176.300 -0.676 0.000 0.981 51 R CA -0.157 55.638 56.100 -0.508 0.000 0.905 51 R CB 1.079 30.932 30.300 -0.744 0.000 1.099 51 R HN 0.726 nan 8.270 nan 0.000 0.459 52 Y N -0.331 119.956 120.300 -0.023 0.000 2.705 52 Y HA 0.497 5.049 4.550 0.004 0.000 0.332 52 Y C -0.255 175.750 175.900 0.176 0.000 1.157 52 Y CA -0.879 57.247 58.100 0.043 0.000 1.091 52 Y CB 1.781 40.255 38.460 0.024 0.000 1.301 52 Y HN 0.418 nan 8.280 nan 0.000 0.488 53 C N 1.551 121.026 119.300 0.292 0.000 2.482 53 C HA 0.825 5.287 4.460 0.003 0.000 0.317 53 C C 0.258 175.322 174.990 0.123 0.000 1.197 53 C CA -0.967 58.157 59.018 0.177 0.000 1.432 53 C CB 0.607 28.424 27.740 0.128 0.000 2.062 53 C HN 0.886 nan 8.230 nan 0.000 0.471 54 A N 2.538 125.401 122.820 0.072 0.000 2.386 54 A HA 0.502 4.824 4.320 0.003 0.000 0.246 54 A C 0.252 177.854 177.584 0.030 0.000 1.089 54 A CA 0.082 52.140 52.037 0.034 0.000 0.790 54 A CB 0.218 19.227 19.000 0.014 0.000 1.042 54 A HN 0.924 nan 8.150 nan 0.000 0.497 55 D N -0.268 120.142 120.400 0.017 0.000 2.451 55 D HA 0.442 5.084 4.640 0.003 0.000 0.259 55 D C 1.203 177.508 176.300 0.009 0.000 1.201 55 D CA 0.129 54.138 54.000 0.016 0.000 1.028 55 D CB 0.297 41.104 40.800 0.012 0.000 1.095 55 D HN 0.509 nan 8.370 nan 0.000 0.539 56 A N -0.244 122.581 122.820 0.008 0.000 1.940 56 A HA -0.235 4.087 4.320 0.003 0.000 0.221 56 A C 2.011 179.595 177.584 0.001 0.000 1.190 56 A CA 1.896 53.935 52.037 0.005 0.000 0.647 56 A CB -1.266 17.737 19.000 0.005 0.000 0.821 56 A HN 0.678 nan 8.150 nan 0.000 0.457 57 C N -0.944 118.356 119.300 -0.000 0.000 2.524 57 C HA 0.473 4.935 4.460 0.003 0.000 0.301 57 C C 1.821 176.807 174.990 -0.006 0.000 1.296 57 C CA -0.027 58.989 59.018 -0.003 0.000 1.683 57 C CB -1.480 26.258 27.740 -0.004 0.000 1.764 57 C HN 1.218 nan 8.230 nan 0.000 0.597 58 G N 1.381 110.178 108.800 -0.005 0.000 2.147 58 G HA2 -0.212 3.750 3.960 0.003 0.000 0.244 58 G HA3 -0.212 3.750 3.960 0.003 0.000 0.244 58 G C -0.345 174.547 174.900 -0.013 0.000 1.005 58 G CA 0.115 45.210 45.100 -0.008 0.000 0.713 58 G HN 0.645 nan 8.290 nan 0.000 0.515 59 E N -1.322 118.870 120.200 -0.014 0.000 2.244 59 E HA 0.766 5.118 4.350 0.003 0.000 0.266 59 E C -0.931 175.651 176.600 -0.030 0.000 0.914 59 E CA -1.077 55.308 56.400 -0.024 0.000 0.794 59 E CB 2.156 31.843 29.700 -0.022 0.000 1.210 59 E HN 0.203 nan 8.360 nan 0.000 0.414 60 L N 2.385 123.574 121.223 -0.056 0.000 2.482 60 L HA 0.356 4.698 4.340 0.003 0.000 0.269 60 L C -1.825 174.975 176.870 -0.117 0.000 0.967 60 L CA -0.417 54.368 54.840 -0.091 0.000 0.851 60 L CB 1.700 43.676 42.059 -0.137 0.000 1.242 60 L HN 0.385 nan 8.230 nan 0.000 0.404 61 D N 4.595 124.937 120.400 -0.095 0.000 2.441 61 D HA 0.272 4.914 4.640 0.003 0.000 0.231 61 D C 0.985 177.228 176.300 -0.096 0.000 1.073 61 D CA -0.326 53.621 54.000 -0.088 0.000 0.850 61 D CB 1.091 41.862 40.800 -0.047 0.000 1.062 61 D HN 0.607 nan 8.370 nan 0.000 0.524 62 L N 2.558 123.695 121.223 -0.144 0.000 2.353 62 L HA -0.074 4.268 4.340 0.003 0.000 0.220 62 L C 1.679 178.543 176.870 -0.009 0.000 1.133 62 L CA 0.831 55.604 54.840 -0.111 0.000 0.798 62 L CB -0.134 41.836 42.059 -0.148 0.000 0.922 62 L HN 0.485 nan 8.230 nan 0.000 0.445 63 E N 0.134 120.322 120.200 -0.021 0.000 2.418 63 E HA -0.129 4.223 4.350 0.003 0.000 0.197 63 E C 1.759 178.376 176.600 0.027 0.000 1.026 63 E CA 0.595 56.999 56.400 0.006 0.000 0.862 63 E CB 0.252 29.948 29.700 -0.008 0.000 0.799 63 E HN 0.529 nan 8.360 nan 0.000 0.518 64 R N -0.530 119.986 120.500 0.027 0.000 2.470 64 R HA 0.233 4.575 4.340 0.003 0.000 0.210 64 R C 0.290 176.629 176.300 0.064 0.000 0.873 64 R CA 0.240 56.363 56.100 0.039 0.000 1.015 64 R CB 0.770 31.083 30.300 0.022 0.000 1.348 64 R HN -0.126 nan 8.270 nan 0.000 0.650 65 A N 3.430 126.297 122.820 0.078 0.000 2.276 65 A HA 0.456 4.778 4.320 0.003 0.000 0.300 65 A C -2.419 175.307 177.584 0.236 0.000 1.235 65 A CA -1.663 50.456 52.037 0.137 0.000 0.867 65 A CB 0.087 19.165 19.000 0.130 0.000 1.137 65 A HN -0.112 nan 8.150 nan 0.000 0.527 66 P HA 0.320 nan 4.420 nan 0.000 0.275 66 P C -0.016 177.342 177.300 0.097 0.000 1.227 66 P CA -0.080 63.116 63.100 0.159 0.000 0.781 66 P CB 0.853 32.602 31.700 0.081 0.000 0.906 67 A N 3.219 126.023 122.820 -0.026 0.000 2.498 67 A HA 0.113 4.435 4.320 0.003 0.000 0.239 67 A C 1.071 178.414 177.584 -0.402 0.000 1.068 67 A CA 0.016 51.688 52.037 -0.608 0.000 0.766 67 A CB -0.639 17.987 19.000 -0.624 0.000 1.003 67 A HN 0.637 nan 8.150 nan 0.000 0.497 68 L N 1.817 122.744 121.223 -0.494 0.000 2.585 68 L HA 0.392 4.734 4.340 0.003 0.000 0.226 68 L C 1.139 177.811 176.870 -0.330 0.000 1.113 68 L CA 0.749 55.398 54.840 -0.317 0.000 0.876 68 L CB -0.216 41.675 42.059 -0.280 0.000 1.072 68 L HN 0.959 nan 8.230 nan 0.000 0.468 69 G N -1.767 106.760 108.800 -0.456 0.000 2.316 69 G HA2 0.458 4.420 3.960 0.003 0.000 0.296 69 G HA3 0.458 4.420 3.960 0.003 0.000 0.296 69 G C -0.624 173.940 174.900 -0.561 0.000 1.399 69 G CA -0.063 44.795 45.100 -0.402 0.000 0.833 69 G HN 0.205 nan 8.290 nan 0.000 0.565 70 G N -0.893 107.608 108.800 -0.497 0.000 2.250 70 G HA2 0.271 4.233 3.960 0.003 0.000 0.189 70 G HA3 0.271 4.233 3.960 0.003 0.000 0.189 70 G C 1.252 175.757 174.900 -0.658 0.000 1.298 70 G CA 0.719 45.372 45.100 -0.744 0.000 1.246 70 G HN 1.715 nan 8.290 nan 0.000 0.513 71 S N 0.238 115.459 115.700 -0.799 0.000 2.447 71 S HA 0.330 4.802 4.470 0.003 0.000 0.233 71 S C 0.548 175.092 174.600 -0.093 0.000 1.006 71 S CA 2.238 60.242 58.200 -0.327 0.000 0.957 71 S CB -0.583 62.513 63.200 -0.173 0.000 0.773 71 S HN 1.215 nan 8.310 nan 0.000 0.507 72 F N -1.754 118.045 119.950 -0.252 0.000 2.789 72 F HA 0.863 5.392 4.527 0.004 0.000 0.319 72 F C -0.900 174.806 175.800 -0.157 0.000 1.168 72 F CA -1.704 56.209 58.000 -0.145 0.000 0.934 72 F CB 0.834 39.725 39.000 -0.181 0.000 1.375 72 F HN -0.144 nan 8.300 nan 0.000 0.480 73 A N 0.249 123.122 122.820 0.088 0.000 2.587 73 A HA 0.946 5.268 4.320 0.003 0.000 0.293 73 A C -0.107 177.569 177.584 0.154 0.000 1.087 73 A CA -0.429 51.587 52.037 -0.035 0.000 0.692 73 A CB 0.885 19.836 19.000 -0.082 0.000 1.291 73 A HN 2.777 nan 8.150 nan 0.000 0.407 74 G N -1.224 107.626 108.800 0.084 0.000 2.610 74 G HA2 0.333 4.296 3.960 0.003 0.000 0.304 74 G HA3 0.333 4.296 3.960 0.003 0.000 0.304 74 G C -0.778 174.232 174.900 0.184 0.000 1.309 74 G CA -0.183 44.992 45.100 0.124 0.000 0.906 74 G HN 2.095 nan 8.290 nan 0.000 0.521 75 L N 1.124 122.444 121.223 0.162 0.000 2.385 75 L HA 0.621 4.964 4.340 0.003 0.000 0.285 75 L C -0.099 176.878 176.870 0.180 0.000 1.125 75 L CA -0.179 54.761 54.840 0.166 0.000 0.890 75 L CB 0.054 42.183 42.059 0.118 0.000 1.251 75 L HN 0.461 nan 8.230 nan 0.000 0.445 76 E N 6.365 126.689 120.200 0.207 0.000 2.731 76 E HA 0.268 4.620 4.350 0.003 0.000 0.248 76 E C -2.057 174.549 176.600 0.010 0.000 1.084 76 E CA -1.499 54.967 56.400 0.111 0.000 0.776 76 E CB 1.251 30.936 29.700 -0.026 0.000 1.404 76 E HN 0.389 nan 8.360 nan 0.000 0.395 77 P HA -0.068 nan 4.420 nan 0.000 0.219 77 P C 0.990 178.217 177.300 -0.122 0.000 1.146 77 P CA 1.010 64.103 63.100 -0.013 0.000 0.808 77 P CB 0.324 32.021 31.700 -0.005 0.000 0.779 78 M N -1.865 117.644 119.600 -0.151 0.000 2.404 78 M HA 0.256 4.738 4.480 0.003 0.000 0.271 78 M C 1.776 177.706 176.300 -0.617 0.000 1.128 78 M CA 0.170 55.284 55.300 -0.309 0.000 0.982 78 M CB -0.831 31.570 32.600 -0.331 0.000 1.445 78 M HN -0.072 nan 8.290 nan 0.000 0.495 79 G N 1.052 109.246 108.800 -1.010 0.000 2.469 79 G HA2 -0.193 3.770 3.960 0.003 0.000 0.220 79 G HA3 -0.193 3.770 3.960 0.003 0.000 0.220 79 G C 1.494 175.629 174.900 -1.275 0.000 1.136 79 G CA 0.564 44.324 45.100 -2.234 0.000 0.759 79 G HN 0.438 nan 8.290 nan 0.000 0.562 80 L N -0.348 120.592 121.223 -0.471 0.000 2.265 80 L HA 0.025 4.367 4.340 0.003 0.000 0.215 80 L C 2.676 179.425 176.870 -0.202 0.000 1.117 80 L CA 0.362 55.124 54.840 -0.129 0.000 0.782 80 L CB -0.181 41.874 42.059 -0.007 0.000 0.914 80 L HN 0.239 nan 8.230 nan 0.000 0.441 81 L N -1.290 119.738 121.223 -0.326 0.000 2.189 81 L HA -0.082 4.260 4.340 0.003 0.000 0.199 81 L C 2.517 179.345 176.870 -0.070 0.000 1.074 81 L CA 0.705 55.415 54.840 -0.217 0.000 0.783 81 L CB -0.708 41.106 42.059 -0.408 0.000 0.955 81 L HN 0.475 nan 8.230 nan 0.000 0.460 82 W N 0.606 121.854 121.300 -0.087 0.000 2.465 82 W HA 0.047 4.708 4.660 0.003 0.000 0.268 82 W C 1.597 178.110 176.519 -0.010 0.000 1.242 82 W CA 0.616 57.963 57.345 0.004 0.000 1.248 82 W CB -0.443 29.067 29.460 0.083 0.000 1.118 82 W HN 0.098 nan 8.180 nan 0.000 0.587 83 A N 1.495 124.167 122.820 -0.248 0.000 2.238 83 A HA 0.209 4.531 4.320 0.003 0.000 0.210 83 A C 1.106 178.717 177.584 0.045 0.000 1.179 83 A CA -0.262 51.702 52.037 -0.122 0.000 0.827 83 A CB -0.706 18.065 19.000 -0.381 0.000 0.856 83 A HN 0.229 nan 8.150 nan 0.000 0.488 84 L N 1.357 122.610 121.223 0.050 0.000 2.678 84 L HA -0.058 4.284 4.340 0.003 0.000 0.285 84 L C 0.104 177.129 176.870 0.259 0.000 1.233 84 L CA 0.692 55.624 54.840 0.154 0.000 0.920 84 L CB -0.018 42.128 42.059 0.145 0.000 1.176 84 L HN 0.403 nan 8.230 nan 0.000 0.495 85 E N 5.301 125.655 120.200 0.256 0.000 2.266 85 E HA 0.426 4.778 4.350 0.003 0.000 0.268 85 E C -2.430 174.208 176.600 0.063 0.000 0.879 85 E CA -1.959 54.564 56.400 0.204 0.000 0.762 85 E CB 2.279 32.041 29.700 0.104 0.000 1.199 85 E HN 0.315 nan 8.360 nan 0.000 0.422 86 P HA 0.028 nan 4.420 nan 0.000 0.282 86 P C -0.246 176.894 177.300 -0.265 0.000 1.249 86 P CA -0.074 62.696 63.100 -0.551 0.000 0.806 86 P CB 1.020 32.338 31.700 -0.638 0.000 0.984 87 E N 1.988 122.036 120.200 -0.254 0.000 2.152 87 E HA -0.096 4.256 4.350 0.003 0.000 0.192 87 E C 0.611 177.106 176.600 -0.175 0.000 0.983 87 E CA 0.433 56.731 56.400 -0.170 0.000 0.818 87 E CB -0.167 29.451 29.700 -0.137 0.000 0.758 87 E HN 0.325 nan 8.360 nan 0.000 0.467 88 K N 3.015 123.284 120.400 -0.219 0.000 2.383 88 K HA 0.118 4.440 4.320 0.003 0.000 0.286 88 K C -2.161 174.380 176.600 -0.098 0.000 1.051 88 K CA -2.062 54.116 56.287 -0.182 0.000 0.974 88 K CB 0.589 32.904 32.500 -0.307 0.000 0.968 88 K HN -0.053 nan 8.250 nan 0.000 0.475 89 P HA 0.020 nan 4.420 nan 0.000 0.271 89 P C -0.597 176.685 177.300 -0.031 0.000 1.218 89 P CA -0.046 62.904 63.100 -0.249 0.000 0.780 89 P CB 0.144 31.627 31.700 -0.361 0.000 0.901 90 F N -2.513 117.479 119.950 0.071 0.000 2.988 90 F HA -0.166 4.363 4.527 0.004 0.000 0.287 90 F C 0.221 176.175 175.800 0.258 0.000 0.781 90 F CA 0.618 58.691 58.000 0.122 0.000 1.221 90 F CB -2.105 36.912 39.000 0.028 0.000 1.392 90 F HN 0.449 nan 8.300 nan 0.000 0.425 91 W N 3.136 124.506 121.300 0.117 0.000 2.391 91 W HA 0.538 5.199 4.660 0.003 0.000 0.311 91 W C 0.284 176.911 176.519 0.180 0.000 1.087 91 W CA -0.981 56.428 57.345 0.107 0.000 1.209 91 W CB 1.214 30.663 29.460 -0.018 0.000 1.273 91 W HN -0.089 nan 8.180 nan 0.000 0.482 92 R N 5.199 125.454 120.500 -0.408 0.000 2.368 92 R HA 0.198 4.540 4.340 0.003 0.000 0.302 92 R C -0.851 175.331 176.300 -0.196 0.000 1.002 92 R CA -0.664 55.312 56.100 -0.208 0.000 0.929 92 R CB 0.792 30.907 30.300 -0.309 0.000 1.073 92 R HN 0.458 nan 8.270 nan 0.000 0.464 93 F N 6.334 126.212 119.950 -0.119 0.000 2.519 93 F HA 0.212 4.741 4.527 0.004 0.000 0.375 93 F C -1.305 174.249 175.800 -0.410 0.000 1.084 93 F CA 0.187 57.935 58.000 -0.420 0.000 1.147 93 F CB 0.201 38.820 39.000 -0.635 0.000 1.088 93 F HN 0.337 nan 8.300 nan 0.000 0.555 94 L N 4.648 125.428 121.223 -0.738 0.000 2.409 94 L HA 0.491 4.833 4.340 0.003 0.000 0.255 94 L C -1.029 175.337 176.870 -0.840 0.000 1.027 94 L CA -1.132 53.310 54.840 -0.663 0.000 0.834 94 L CB 1.728 43.565 42.059 -0.370 0.000 1.426 94 L HN 0.290 nan 8.230 nan 0.000 0.411 95 K N 0.209 120.110 120.400 -0.832 0.000 2.339 95 K HA 0.512 4.834 4.320 0.003 0.000 0.264 95 K C 0.432 176.801 176.600 -0.385 0.000 0.986 95 K CA -0.183 55.598 56.287 -0.843 0.000 0.866 95 K CB 1.206 32.886 32.500 -1.366 0.000 1.103 95 K HN 0.455 nan 8.250 nan 0.000 0.441 96 R N 1.096 121.403 120.500 -0.321 0.000 2.105 96 R HA 0.048 4.390 4.340 0.003 0.000 0.214 96 R C -0.229 175.969 176.300 -0.169 0.000 1.091 96 R CA 0.430 56.418 56.100 -0.188 0.000 1.007 96 R CB 0.315 30.533 30.300 -0.137 0.000 0.912 96 R HN 0.524 nan 8.270 nan 0.000 0.450 97 D N 1.330 121.602 120.400 -0.213 0.000 2.473 97 D HA 0.036 4.678 4.640 0.003 0.000 0.226 97 D C 1.090 177.275 176.300 -0.192 0.000 1.089 97 D CA -0.247 53.662 54.000 -0.152 0.000 0.883 97 D CB 1.714 42.446 40.800 -0.114 0.000 1.029 97 D HN -0.052 nan 8.370 nan 0.000 0.517 98 V N 1.797 121.650 119.914 -0.101 0.000 3.217 98 V HA -0.084 4.038 4.120 0.003 0.000 0.264 98 V C 1.517 177.645 176.094 0.057 0.000 1.135 98 V CA 0.959 63.234 62.300 -0.041 0.000 1.142 98 V CB -0.571 31.297 31.823 0.075 0.000 0.754 98 V HN 0.418 nan 8.190 nan 0.000 0.484 99 Q N 0.647 120.466 119.800 0.033 0.000 2.369 99 Q HA 0.279 4.621 4.340 0.003 0.000 0.206 99 Q C 0.453 176.480 176.000 0.046 0.000 0.963 99 Q CA 0.681 56.516 55.803 0.053 0.000 0.894 99 Q CB 0.175 28.922 28.738 0.016 0.000 0.965 99 Q HN 0.617 nan 8.270 nan 0.000 0.475 100 I N 3.038 123.598 120.570 -0.017 0.000 2.362 100 I HA 0.291 4.463 4.170 0.003 0.000 0.289 100 I C -2.229 173.837 176.117 -0.084 0.000 0.994 100 I CA -2.481 58.798 61.300 -0.034 0.000 1.158 100 I CB 1.390 39.355 38.000 -0.058 0.000 1.315 100 I HN -0.144 nan 8.210 nan 0.000 0.451 101 P HA 0.221 nan 4.420 nan 0.000 0.275 101 P C -0.875 176.410 177.300 -0.025 0.000 1.266 101 P CA -0.205 62.847 63.100 -0.080 0.000 0.793 101 P CB 0.724 32.191 31.700 -0.388 0.000 1.074 102 F N -0.843 119.191 119.950 0.139 0.000 2.378 102 F HA 0.295 4.824 4.527 0.004 0.000 0.325 102 F C 0.473 176.319 175.800 0.076 0.000 1.097 102 F CA -0.920 57.149 58.000 0.115 0.000 1.079 102 F CB 0.890 40.020 39.000 0.217 0.000 1.240 102 F HN -0.095 nan 8.300 nan 0.000 0.519 103 V N 3.594 123.690 119.914 0.302 0.000 2.378 103 V HA 0.354 4.476 4.120 0.003 0.000 0.288 103 V C -0.614 175.576 176.094 0.161 0.000 1.016 103 V CA -0.833 61.566 62.300 0.165 0.000 0.840 103 V CB 1.470 33.358 31.823 0.109 0.000 0.994 103 V HN 0.439 nan 8.190 nan 0.000 0.431 104 V N 4.516 124.528 119.914 0.164 0.000 2.383 104 V HA 0.352 4.474 4.120 0.003 0.000 0.275 104 V C 0.144 176.303 176.094 0.109 0.000 1.036 104 V CA -0.601 61.785 62.300 0.144 0.000 0.889 104 V CB 1.480 33.390 31.823 0.145 0.000 0.985 104 V HN 0.888 nan 8.190 nan 0.000 0.459 105 E N 4.526 124.775 120.200 0.082 0.000 2.130 105 E HA 0.484 4.836 4.350 0.003 0.000 0.284 105 E C -0.833 175.795 176.600 0.047 0.000 1.018 105 E CA -0.058 56.378 56.400 0.060 0.000 0.817 105 E CB 1.080 30.809 29.700 0.049 0.000 1.078 105 E HN 0.545 nan 8.360 nan 0.000 0.396 106 L N 3.286 124.529 121.223 0.033 0.000 2.309 106 L HA 0.465 4.807 4.340 0.003 0.000 0.282 106 L C 0.016 176.892 176.870 0.011 0.000 1.036 106 L CA -0.397 54.451 54.840 0.014 0.000 0.806 106 L CB 1.295 43.345 42.059 -0.015 0.000 1.220 106 L HN 0.486 nan 8.230 nan 0.000 0.429 107 E N 2.057 122.266 120.200 0.014 0.000 2.272 107 E HA 0.455 4.807 4.350 0.003 0.000 0.269 107 E C -1.477 175.132 176.600 0.015 0.000 0.877 107 E CA -0.714 55.694 56.400 0.012 0.000 0.755 107 E CB 3.165 32.874 29.700 0.015 0.000 1.192 107 E HN 0.193 nan 8.360 nan 0.000 0.422 108 V N 4.220 124.139 119.914 0.008 0.000 2.347 108 V HA 0.387 4.509 4.120 0.003 0.000 0.280 108 V C -0.305 175.799 176.094 0.018 0.000 1.021 108 V CA -0.589 61.720 62.300 0.015 0.000 0.847 108 V CB 0.441 32.263 31.823 -0.002 0.000 0.990 108 V HN 0.484 nan 8.190 nan 0.000 0.444 109 L N 3.172 124.413 121.223 0.031 0.000 2.330 109 L HA 0.628 4.970 4.340 0.003 0.000 0.271 109 L C -0.193 176.695 176.870 0.031 0.000 1.013 109 L CA -0.694 54.160 54.840 0.024 0.000 0.816 109 L CB 1.845 43.916 42.059 0.020 0.000 1.287 109 L HN 0.568 nan 8.230 nan 0.000 0.435 110 D N 0.557 120.964 120.400 0.012 0.000 2.256 110 D HA 0.543 5.185 4.640 0.003 0.000 0.250 110 D C 0.329 176.624 176.300 -0.007 0.000 1.093 110 D CA 0.966 54.965 54.000 -0.002 0.000 0.882 110 D CB 1.202 41.992 40.800 -0.016 0.000 1.185 110 D HN 0.820 nan 8.370 nan 0.000 0.437 111 G N 2.787 111.559 108.800 -0.046 0.000 2.760 111 G HA2 -0.210 3.752 3.960 0.003 0.000 0.246 111 G HA3 -0.210 3.752 3.960 0.003 0.000 0.246 111 G C -0.019 174.925 174.900 0.072 0.000 1.359 111 G CA -0.216 44.833 45.100 -0.086 0.000 0.861 111 G HN 0.787 nan 8.290 nan 0.000 0.541 112 H N -0.040 119.025 119.070 -0.010 0.000 2.767 112 H HA 0.197 4.755 4.556 0.003 0.000 0.260 112 H C -0.160 175.156 175.328 -0.020 0.000 1.172 112 H CA -0.415 55.624 56.048 -0.015 0.000 1.048 112 H CB 0.522 30.271 29.762 -0.020 0.000 1.697 112 H HN 0.427 nan 8.280 nan 0.000 0.606 113 D N 1.438 121.891 120.400 0.088 0.000 2.339 113 D HA 0.017 4.659 4.640 0.003 0.000 0.245 113 D C -1.382 174.920 176.300 0.003 0.000 1.115 113 D CA -1.380 52.640 54.000 0.033 0.000 0.917 113 D CB 1.646 42.452 40.800 0.010 0.000 1.192 113 D HN 0.134 nan 8.370 nan 0.000 0.428 114 P HA -0.076 nan 4.420 nan 0.000 0.216 114 P C -0.116 177.148 177.300 -0.060 0.000 1.153 114 P CA 0.864 63.934 63.100 -0.051 0.000 0.848 114 P CB 0.263 31.940 31.700 -0.039 0.000 0.787 115 E N 1.449 121.626 120.200 -0.038 0.000 2.161 115 E HA 0.088 4.440 4.350 0.003 0.000 0.263 115 E C -2.047 174.535 176.600 -0.031 0.000 1.185 115 E CA -1.676 54.703 56.400 -0.035 0.000 0.938 115 E CB -0.366 29.319 29.700 -0.025 0.000 1.023 115 E HN 0.273 nan 8.360 nan 0.000 0.433 116 P HA -0.055 nan 4.420 nan 0.000 0.265 116 P C 0.341 177.631 177.300 -0.017 0.000 1.187 116 P CA 0.047 63.129 63.100 -0.029 0.000 0.766 116 P CB 0.728 32.405 31.700 -0.039 0.000 0.820 117 G N 2.469 111.264 108.800 -0.008 0.000 2.516 117 G HA2 0.273 4.235 3.960 0.003 0.000 0.276 117 G HA3 0.273 4.235 3.960 0.003 0.000 0.276 117 G C -0.263 174.631 174.900 -0.009 0.000 1.390 117 G CA -0.716 44.379 45.100 -0.009 0.000 1.050 117 G HN 0.686 nan 8.290 nan 0.000 0.519 118 R N -1.359 119.136 120.500 -0.009 0.000 2.641 118 R HA 0.336 4.678 4.340 0.003 0.000 0.269 118 R C -0.355 175.942 176.300 -0.005 0.000 1.074 118 R CA -0.710 55.385 56.100 -0.008 0.000 1.133 118 R CB 0.517 30.812 30.300 -0.009 0.000 1.029 118 R HN 0.272 nan 8.270 nan 0.000 0.488 119 L N 4.852 126.072 121.223 -0.005 0.000 2.369 119 L HA 0.111 4.453 4.340 0.003 0.000 0.279 119 L C 0.346 177.214 176.870 -0.003 0.000 1.108 119 L CA 0.328 55.167 54.840 -0.002 0.000 0.852 119 L CB 0.649 42.707 42.059 -0.002 0.000 1.169 119 L HN 0.842 nan 8.230 nan 0.000 0.452 120 L N 4.313 125.535 121.223 -0.002 0.000 2.307 120 L HA 0.169 4.511 4.340 0.003 0.000 0.211 120 L C 0.604 177.470 176.870 -0.006 0.000 1.099 120 L CA 0.260 55.097 54.840 -0.005 0.000 0.816 120 L CB 0.018 42.074 42.059 -0.005 0.000 0.952 120 L HN 0.721 nan 8.230 nan 0.000 0.455 121 C N -0.264 119.033 119.300 -0.005 0.000 3.268 121 C HA 0.440 4.902 4.460 0.003 0.000 0.374 121 C C -1.584 173.403 174.990 -0.005 0.000 1.126 121 C CA -0.645 58.368 59.018 -0.007 0.000 1.162 121 C CB 1.310 29.042 27.740 -0.013 0.000 1.503 121 C HN 0.552 nan 8.230 nan 0.000 0.538 122 Q N 3.883 123.680 119.800 -0.004 0.000 2.630 122 Q HA 0.872 5.214 4.340 0.003 0.000 0.295 122 Q C -1.360 174.641 176.000 0.002 0.000 0.944 122 Q CA -0.428 55.375 55.803 0.000 0.000 0.766 122 Q CB 1.906 30.648 28.738 0.006 0.000 1.471 122 Q HN 2.096 nan 8.270 nan 0.000 0.416 123 A N 0.987 123.812 122.820 0.008 0.000 2.608 123 A HA 0.564 4.886 4.320 0.003 0.000 0.292 123 A C -1.846 175.762 177.584 0.039 0.000 1.066 123 A CA -0.740 51.307 52.037 0.016 0.000 0.676 123 A CB 2.237 21.233 19.000 -0.007 0.000 1.277 123 A HN 0.601 nan 8.150 nan 0.000 0.413 124 Q N 1.022 120.860 119.800 0.062 0.000 2.325 124 Q HA 0.427 4.769 4.340 0.003 0.000 0.270 124 Q C -1.698 174.391 176.000 0.147 0.000 1.020 124 Q CA -0.560 55.296 55.803 0.087 0.000 0.785 124 Q CB 2.381 31.159 28.738 0.067 0.000 1.259 124 Q HN 0.731 nan 8.270 nan 0.000 0.452 125 H N 1.560 120.642 119.070 0.019 0.000 2.587 125 H HA 0.246 4.804 4.556 0.003 0.000 0.325 125 H C -0.952 174.395 175.328 0.032 0.000 1.012 125 H CA -0.293 55.763 56.048 0.013 0.000 1.213 125 H CB 0.958 30.709 29.762 -0.018 0.000 1.431 125 H HN 0.472 nan 8.280 nan 0.000 0.492 126 E N 4.407 124.475 120.200 -0.220 0.000 2.259 126 E HA 0.266 4.618 4.350 0.003 0.000 0.281 126 E C -0.215 176.156 176.600 -0.380 0.000 1.037 126 E CA -0.537 55.721 56.400 -0.236 0.000 0.854 126 E CB 0.864 30.441 29.700 -0.204 0.000 1.051 126 E HN 0.436 nan 8.360 nan 0.000 0.409 127 R N 3.031 123.414 120.500 -0.196 0.000 2.439 127 R HA 0.339 4.681 4.340 0.003 0.000 0.310 127 R C -0.401 175.839 176.300 -0.101 0.000 0.955 127 R CA -0.679 55.369 56.100 -0.087 0.000 0.853 127 R CB 1.340 31.749 30.300 0.182 0.000 1.171 127 R HN 0.544 nan 8.270 nan 0.000 0.449 128 H N 1.845 120.871 119.070 -0.073 0.000 2.483 128 H HA 0.248 4.807 4.556 0.003 0.000 0.338 128 H C 0.295 175.483 175.328 -0.233 0.000 1.152 128 H CA -0.157 55.869 56.048 -0.036 0.000 1.264 128 H CB 1.523 31.276 29.762 -0.015 0.000 1.510 128 H HN 0.521 nan 8.280 nan 0.000 0.530 129 F N 0.283 120.321 119.950 0.146 0.000 2.727 129 F HA 0.100 4.629 4.527 0.003 0.000 0.302 129 F C 0.488 176.333 175.800 0.076 0.000 1.107 129 F CA -0.108 57.952 58.000 0.101 0.000 1.277 129 F CB 0.827 39.824 39.000 -0.005 0.000 1.079 129 F HN 0.162 nan 8.300 nan 0.000 0.594 130 L N 3.152 124.521 121.223 0.244 0.000 2.283 130 L HA 0.558 4.900 4.340 0.003 0.000 0.281 130 L C -2.615 174.314 176.870 0.099 0.000 1.033 130 L CA -2.424 52.512 54.840 0.160 0.000 0.848 130 L CB 0.102 42.268 42.059 0.179 0.000 1.226 130 L HN -0.247 nan 8.230 nan 0.000 0.429 131 P HA 0.177 nan 4.420 nan 0.000 0.269 131 P C -2.608 174.688 177.300 -0.007 0.000 1.217 131 P CA -0.872 62.233 63.100 0.007 0.000 0.783 131 P CB -0.367 31.336 31.700 0.004 0.000 0.898 132 P HA 0.113 nan 4.420 nan 0.000 0.267 132 P C 0.931 178.239 177.300 0.013 0.000 1.205 132 P CA 0.866 63.942 63.100 -0.040 0.000 0.765 132 P CB 0.122 31.782 31.700 -0.066 0.000 0.828 133 G N 1.420 110.251 108.800 0.051 0.000 2.217 133 G HA2 -0.220 3.743 3.960 0.003 0.000 0.246 133 G HA3 -0.220 3.743 3.960 0.003 0.000 0.246 133 G C 0.052 175.028 174.900 0.126 0.000 0.990 133 G CA -0.111 45.038 45.100 0.082 0.000 0.627 133 G HN 0.549 nan 8.290 nan 0.000 0.522 134 V N 1.807 121.798 119.914 0.129 0.000 2.555 134 V HA 0.429 4.551 4.120 0.003 0.000 0.286 134 V C 0.543 176.800 176.094 0.271 0.000 1.044 134 V CA -0.375 62.027 62.300 0.170 0.000 1.026 134 V CB 1.283 33.199 31.823 0.155 0.000 0.981 134 V HN 0.327 nan 8.190 nan 0.000 0.480 135 W N 6.879 128.221 121.300 0.071 0.000 2.390 135 W HA 0.495 5.157 4.660 0.004 0.000 0.312 135 W C -0.082 176.442 176.519 0.009 0.000 1.123 135 W CA -0.926 56.448 57.345 0.048 0.000 1.202 135 W CB 1.104 30.585 29.460 0.036 0.000 1.251 135 W HN 0.508 nan 8.180 nan 0.000 0.511 136 R N 5.047 125.110 120.500 -0.729 0.000 2.294 136 R HA 0.240 4.582 4.340 0.003 0.000 0.319 136 R C -1.176 174.556 176.300 -0.946 0.000 0.984 136 R CA -0.278 55.333 56.100 -0.815 0.000 0.861 136 R CB 1.415 31.368 30.300 -0.579 0.000 1.104 136 R HN 0.646 nan 8.270 nan 0.000 0.451 137 Q N 2.865 122.286 119.800 -0.633 0.000 2.290 137 Q HA 0.197 4.539 4.340 0.003 0.000 0.269 137 Q C -1.244 174.612 176.000 -0.239 0.000 1.016 137 Q CA -0.391 55.222 55.803 -0.317 0.000 0.754 137 Q CB 2.139 30.886 28.738 0.014 0.000 1.247 137 Q HN 0.697 nan 8.270 nan 0.000 0.451 138 S N 1.992 117.582 115.700 -0.184 0.000 2.552 138 S HA 0.200 4.672 4.470 0.003 0.000 0.289 138 S C -0.514 174.044 174.600 -0.069 0.000 1.304 138 S CA -0.078 58.054 58.200 -0.113 0.000 1.063 138 S CB 0.264 63.425 63.200 -0.064 0.000 0.848 138 S HN 0.461 nan 8.310 nan 0.000 0.499 139 V N 7.084 126.940 119.914 -0.097 0.000 2.483 139 V HA 0.577 4.699 4.120 0.003 0.000 0.297 139 V C -0.453 175.563 176.094 -0.130 0.000 1.027 139 V CA -0.724 61.476 62.300 -0.167 0.000 0.855 139 V CB 1.786 33.380 31.823 -0.381 0.000 0.995 139 V HN 0.758 nan 8.190 nan 0.000 0.424 140 R N 3.916 124.361 120.500 -0.092 0.000 2.607 140 R HA 0.648 4.990 4.340 0.003 0.000 0.278 140 R C -0.698 175.579 176.300 -0.038 0.000 1.637 140 R CA -0.249 55.824 56.100 -0.044 0.000 1.325 140 R CB 1.799 32.097 30.300 -0.004 0.000 1.211 140 R HN 0.694 nan 8.270 nan 0.000 0.565 141 A N 0.892 123.665 122.820 -0.079 0.000 2.311 141 A HA 0.724 5.046 4.320 0.003 0.000 0.306 141 A C 0.896 178.478 177.584 -0.002 0.000 1.189 141 A CA 0.086 52.120 52.037 -0.005 0.000 0.791 141 A CB 0.994 20.024 19.000 0.051 0.000 1.172 141 A HN 0.760 nan 8.150 nan 0.000 0.481 142 G N 3.063 111.879 108.800 0.027 0.000 2.591 142 G HA2 -0.364 3.598 3.960 0.003 0.000 0.298 142 G HA3 -0.364 3.598 3.960 0.003 0.000 0.298 142 G C 0.778 175.699 174.900 0.036 0.000 1.195 142 G CA 0.806 45.924 45.100 0.030 0.000 0.989 142 G HN 1.373 nan 8.290 nan 0.000 0.551 143 R N -0.204 120.328 120.500 0.054 0.000 2.334 143 R HA 0.466 4.808 4.340 0.003 0.000 0.216 143 R C 0.645 177.058 176.300 0.188 0.000 0.905 143 R CA 0.226 56.400 56.100 0.123 0.000 1.064 143 R CB 0.113 30.519 30.300 0.176 0.000 1.046 143 R HN 0.360 nan 8.270 nan 0.000 0.508 144 V N 3.529 123.439 119.914 -0.006 0.000 2.485 144 V HA 0.039 4.161 4.120 0.003 0.000 0.287 144 V C 0.235 176.342 176.094 0.021 0.000 1.022 144 V CA 0.157 62.385 62.300 -0.120 0.000 1.067 144 V CB 0.158 31.803 31.823 -0.296 0.000 0.967 144 V HN 0.252 nan 8.190 nan 0.000 0.479 145 R N 4.333 124.939 120.500 0.176 0.000 2.310 145 R HA 0.852 5.194 4.340 0.003 0.000 0.324 145 R C -0.259 176.109 176.300 0.113 0.000 0.955 145 R CA -0.193 56.019 56.100 0.186 0.000 0.830 145 R CB 1.513 32.030 30.300 0.361 0.000 1.154 145 R HN 0.810 nan 8.270 nan 0.000 0.458 146 A N 1.273 124.097 122.820 0.006 0.000 2.564 146 A HA 0.750 5.073 4.320 0.003 0.000 0.291 146 A C -1.146 176.383 177.584 -0.093 0.000 1.102 146 A CA -0.624 51.379 52.037 -0.057 0.000 0.660 146 A CB 1.911 20.864 19.000 -0.078 0.000 1.283 146 A HN 0.436 nan 8.150 nan 0.000 0.430 147 T N 0.993 115.491 114.554 -0.093 0.000 2.841 147 T HA 0.544 4.896 4.350 0.003 0.000 0.285 147 T C -1.017 173.568 174.700 -0.191 0.000 0.991 147 T CA -0.268 61.719 62.100 -0.189 0.000 0.966 147 T CB 1.195 69.924 68.868 -0.230 0.000 0.962 147 T HN 0.893 nan 8.240 nan 0.000 0.438 148 L N 3.522 124.580 121.223 -0.275 0.000 2.307 148 L HA 0.752 5.094 4.340 0.003 0.000 0.282 148 L C -1.658 174.993 176.870 -0.366 0.000 1.051 148 L CA -0.471 54.285 54.840 -0.140 0.000 0.804 148 L CB 0.266 42.316 42.059 -0.015 0.000 1.197 148 L HN 0.567 nan 8.230 nan 0.000 0.431 149 F N 5.490 125.439 119.950 -0.002 0.000 2.493 149 F HA 0.540 5.069 4.527 0.004 0.000 0.329 149 F C -0.490 175.295 175.800 -0.025 0.000 1.126 149 F CA -0.502 57.495 58.000 -0.005 0.000 0.937 149 F CB 1.524 40.528 39.000 0.007 0.000 1.146 149 F HN 0.223 nan 8.300 nan 0.000 0.442 150 L N 5.538 126.841 121.223 0.134 0.000 2.307 150 L HA 0.519 4.861 4.340 0.003 0.000 0.284 150 L C -2.320 174.449 176.870 -0.168 0.000 1.023 150 L CA -2.172 52.639 54.840 -0.048 0.000 0.810 150 L CB 1.704 43.817 42.059 0.089 0.000 1.231 150 L HN 0.304 nan 8.230 nan 0.000 0.423 151 P HA 0.072 nan 4.420 nan 0.000 0.269 151 P C -2.504 174.644 177.300 -0.254 0.000 1.217 151 P CA -1.015 61.806 63.100 -0.465 0.000 0.783 151 P CB -0.431 30.818 31.700 -0.752 0.000 0.898 152 P HA 0.241 nan 4.420 nan 0.000 0.266 152 P C 0.417 177.849 177.300 0.219 0.000 1.195 152 P CA 0.984 64.137 63.100 0.089 0.000 0.768 152 P CB 0.056 31.798 31.700 0.070 0.000 0.838 153 G N 3.365 112.309 108.800 0.240 0.000 2.462 153 G HA2 -0.059 3.903 3.960 0.003 0.000 0.685 153 G HA3 -0.059 3.903 3.960 0.003 0.000 0.685 153 G C -2.308 172.747 174.900 0.258 0.000 1.295 153 G CA -0.339 44.897 45.100 0.228 0.000 0.941 153 G HN 0.328 nan 8.290 nan 0.000 0.554 154 P HA 0.249 nan 4.420 nan 0.000 0.222 154 P C 1.523 178.682 177.300 -0.235 0.000 1.153 154 P CA 2.345 65.432 63.100 -0.021 0.000 0.798 154 P CB -0.122 31.540 31.700 -0.063 0.000 0.796 155 G N 0.675 109.060 108.800 -0.691 0.000 2.645 155 G HA2 -0.151 3.812 3.960 0.003 0.000 0.239 155 G HA3 -0.151 3.812 3.960 0.003 0.000 0.239 155 G C -2.602 171.943 174.900 -0.592 0.000 1.331 155 G CA -0.326 43.913 45.100 -1.435 0.000 0.890 155 G HN 0.224 nan 8.290 nan 0.000 0.572 156 P HA 0.645 nan 4.420 nan 0.000 0.274 156 P C -0.598 176.374 177.300 -0.547 0.000 1.246 156 P CA -0.186 62.647 63.100 -0.444 0.000 0.795 156 P CB 0.241 31.845 31.700 -0.160 0.000 1.006 157 F N 0.107 120.069 119.950 0.020 0.000 2.532 157 F HA 0.427 4.956 4.527 0.004 0.000 0.321 157 F C -2.072 173.743 175.800 0.025 0.000 1.089 157 F CA -2.614 55.388 58.000 0.004 0.000 0.926 157 F CB 1.352 40.361 39.000 0.015 0.000 1.168 157 F HN 0.147 nan 8.300 nan 0.000 0.459 158 P HA 0.206 nan 4.420 nan 0.000 0.271 158 P C -0.332 177.119 177.300 0.252 0.000 1.216 158 P CA -0.041 63.178 63.100 0.199 0.000 0.776 158 P CB 0.913 32.741 31.700 0.214 0.000 0.881 159 G N 2.524 111.416 108.800 0.154 0.000 2.420 159 G HA2 0.697 4.659 3.960 0.003 0.000 0.331 159 G HA3 0.697 4.659 3.960 0.003 0.000 0.331 159 G C -1.051 173.825 174.900 -0.040 0.000 1.168 159 G CA -0.756 44.399 45.100 0.092 0.000 0.936 159 G HN 0.424 nan 8.290 nan 0.000 0.479 160 I N 0.967 121.472 120.570 -0.107 0.000 2.619 160 I HA 0.372 4.544 4.170 0.003 0.000 0.292 160 I C -0.664 175.380 176.117 -0.121 0.000 1.100 160 I CA -0.698 60.436 61.300 -0.277 0.000 1.043 160 I CB 2.624 40.276 38.000 -0.581 0.000 1.239 160 I HN 0.213 nan 8.210 nan 0.000 0.420 161 I N 3.946 124.464 120.570 -0.087 0.000 2.354 161 I HA 0.289 4.461 4.170 0.003 0.000 0.292 161 I C -0.798 175.311 176.117 -0.013 0.000 0.989 161 I CA -0.318 60.981 61.300 -0.002 0.000 1.188 161 I CB 1.688 39.719 38.000 0.052 0.000 1.342 161 I HN 0.527 nan 8.210 nan 0.000 0.457 162 D N 7.470 127.879 120.400 0.015 0.000 2.344 162 D HA 0.603 5.245 4.640 0.003 0.000 0.239 162 D C -1.001 175.335 176.300 0.060 0.000 1.064 162 D CA -0.243 53.751 54.000 -0.010 0.000 0.829 162 D CB 1.111 41.904 40.800 -0.011 0.000 1.129 162 D HN 0.302 nan 8.370 nan 0.000 0.506 163 I N 3.807 124.385 120.570 0.013 0.000 2.512 163 I HA 0.311 4.483 4.170 0.003 0.000 0.287 163 I C -0.573 175.573 176.117 0.048 0.000 1.069 163 I CA -0.884 60.508 61.300 0.153 0.000 1.056 163 I CB 1.283 39.364 38.000 0.135 0.000 1.229 163 I HN 0.287 nan 8.210 nan 0.000 0.429 164 F N 2.756 122.802 119.950 0.159 0.000 2.362 164 F HA 0.608 5.137 4.527 0.003 0.000 0.311 164 F C 1.422 177.369 175.800 0.245 0.000 1.161 164 F CA 0.306 58.376 58.000 0.117 0.000 1.085 164 F CB 0.925 39.936 39.000 0.019 0.000 1.311 164 F HN 0.464 nan 8.300 nan 0.000 0.524 165 G N 0.060 109.093 108.800 0.387 0.000 2.574 165 G HA2 0.346 4.308 3.960 0.003 0.000 0.248 165 G HA3 0.346 4.308 3.960 0.003 0.000 0.248 165 G C -0.809 174.305 174.900 0.356 0.000 1.422 165 G CA -0.733 44.571 45.100 0.341 0.000 1.051 165 G HN 0.503 nan 8.290 nan 0.000 0.560 166 I N 0.508 121.246 120.570 0.280 0.000 2.919 166 I HA 0.270 4.442 4.170 0.003 0.000 0.303 166 I C 1.396 177.625 176.117 0.186 0.000 1.221 166 I CA 2.444 63.904 61.300 0.267 0.000 1.444 166 I CB 0.902 38.993 38.000 0.151 0.000 1.331 166 I HN 0.927 nan 8.210 nan 0.000 0.572 167 G N 3.477 112.393 108.800 0.193 0.000 3.514 167 G HA2 0.265 4.227 3.960 0.003 0.000 0.197 167 G HA3 0.265 4.227 3.960 0.003 0.000 0.197 167 G C 0.698 175.433 174.900 -0.274 0.000 1.098 167 G CA 0.090 45.176 45.100 -0.023 0.000 0.884 167 G HN 1.746 nan 8.290 nan 0.000 0.433 168 G N -0.206 108.289 108.800 -0.508 0.000 2.796 168 G HA2 0.447 4.409 3.960 0.003 0.000 0.226 168 G HA3 0.447 4.409 3.960 0.003 0.000 0.226 168 G C 1.494 176.048 174.900 -0.576 0.000 1.381 168 G CA 1.238 45.693 45.100 -1.075 0.000 0.867 168 G HN 2.701 nan 8.290 nan 0.000 0.552 169 G N -2.146 106.363 108.800 -0.485 0.000 2.642 169 G HA2 0.301 4.263 3.960 0.003 0.000 0.231 169 G HA3 0.301 4.263 3.960 0.003 0.000 0.231 169 G C -0.319 174.273 174.900 -0.513 0.000 1.338 169 G CA 0.462 45.377 45.100 -0.308 0.000 0.883 169 G HN 2.337 nan 8.290 nan 0.000 0.570 170 L N 0.105 120.958 121.223 -0.617 0.000 2.454 170 L HA 0.691 5.033 4.340 0.003 0.000 0.258 170 L C -0.240 176.363 176.870 -0.446 0.000 1.025 170 L CA -0.579 53.865 54.840 -0.659 0.000 0.901 170 L CB 0.829 42.200 42.059 -1.147 0.000 1.210 170 L HN 0.583 nan 8.230 nan 0.000 0.457 171 L N 4.324 125.253 121.223 -0.490 0.000 2.276 171 L HA 0.393 4.735 4.340 0.003 0.000 0.286 171 L C 0.865 177.484 176.870 -0.419 0.000 1.061 171 L CA 0.011 54.504 54.840 -0.578 0.000 0.807 171 L CB 1.280 42.649 42.059 -1.150 0.000 1.177 171 L HN 0.603 nan 8.230 nan 0.000 0.429 172 E N 1.777 121.837 120.200 -0.232 0.000 2.489 172 E HA -0.065 4.287 4.350 0.003 0.000 0.204 172 E C 0.955 177.502 176.600 -0.088 0.000 1.006 172 E CA 0.206 56.580 56.400 -0.044 0.000 0.936 172 E CB 0.418 30.211 29.700 0.155 0.000 1.002 172 E HN 0.752 nan 8.360 nan 0.000 0.488 173 Y N -0.078 120.228 120.300 0.010 0.000 2.439 173 Y HA 0.069 4.621 4.550 0.004 0.000 0.292 173 Y C 2.028 178.010 175.900 0.137 0.000 1.130 173 Y CA 0.471 58.611 58.100 0.067 0.000 1.254 173 Y CB -0.328 38.194 38.460 0.102 0.000 1.000 173 Y HN -0.170 nan 8.280 nan 0.000 0.554 174 R N 0.692 121.209 120.500 0.028 0.000 2.100 174 R HA 0.092 4.434 4.340 0.003 0.000 0.220 174 R C 2.390 178.754 176.300 0.107 0.000 1.091 174 R CA 0.854 57.052 56.100 0.164 0.000 0.986 174 R CB -0.296 30.035 30.300 0.052 0.000 0.888 174 R HN 0.462 nan 8.270 nan 0.000 0.444 175 A N 0.508 123.310 122.820 -0.029 0.000 1.898 175 A HA -0.169 4.154 4.320 0.003 0.000 0.216 175 A C 2.117 179.496 177.584 -0.342 0.000 1.181 175 A CA 1.931 53.908 52.037 -0.099 0.000 0.620 175 A CB -0.528 18.483 19.000 0.020 0.000 0.819 175 A HN 0.523 nan 8.150 nan 0.000 0.442 176 S N 0.068 115.360 115.700 -0.680 0.000 2.371 176 S HA -0.063 4.409 4.470 0.003 0.000 0.224 176 S C 1.904 176.398 174.600 -0.178 0.000 1.029 176 S CA 1.321 58.991 58.200 -0.883 0.000 0.978 176 S CB -0.782 61.914 63.200 -0.841 0.000 0.833 176 S HN 0.418 nan 8.310 nan 0.000 0.466 177 L N 0.794 122.060 121.223 0.071 0.000 2.046 177 L HA -0.030 4.312 4.340 0.003 0.000 0.208 177 L C 2.689 179.836 176.870 0.462 0.000 1.077 177 L CA 1.162 56.171 54.840 0.282 0.000 0.747 177 L CB -0.634 41.632 42.059 0.346 0.000 0.896 177 L HN 0.305 nan 8.230 nan 0.000 0.432 178 L N -0.501 120.972 121.223 0.417 0.000 2.083 178 L HA -0.195 4.147 4.340 0.003 0.000 0.209 178 L C 2.836 179.918 176.870 0.354 0.000 1.083 178 L CA 1.000 56.065 54.840 0.376 0.000 0.752 178 L CB -0.617 41.504 42.059 0.102 0.000 0.899 178 L HN 0.258 nan 8.230 nan 0.000 0.433 179 A N 0.216 123.147 122.820 0.184 0.000 1.978 179 A HA -0.173 4.149 4.320 0.003 0.000 0.220 179 A C 2.351 179.981 177.584 0.076 0.000 1.170 179 A CA 1.653 53.759 52.037 0.115 0.000 0.636 179 A CB -1.163 17.889 19.000 0.087 0.000 0.810 179 A HN 0.471 nan 8.150 nan 0.000 0.448 180 G N -1.758 107.096 108.800 0.090 0.000 2.462 180 G HA2 -0.209 3.753 3.960 0.003 0.000 0.220 180 G HA3 -0.209 3.753 3.960 0.003 0.000 0.220 180 G C 1.206 176.038 174.900 -0.113 0.000 1.121 180 G CA 0.960 46.041 45.100 -0.032 0.000 0.758 180 G HN 0.762 nan 8.290 nan 0.000 0.559 181 H N -0.205 118.952 119.070 0.146 0.000 2.519 181 H HA 0.265 4.823 4.556 0.003 0.000 0.289 181 H C 1.905 177.161 175.328 -0.121 0.000 1.040 181 H CA 0.395 56.503 56.048 0.100 0.000 1.165 181 H CB 0.399 30.306 29.762 0.241 0.000 1.462 181 H HN 0.431 nan 8.280 nan 0.000 0.555 182 G N 0.869 109.630 108.800 -0.065 0.000 2.141 182 G HA2 -0.243 3.719 3.960 0.003 0.000 0.231 182 G HA3 -0.243 3.719 3.960 0.003 0.000 0.231 182 G C -0.262 174.424 174.900 -0.357 0.000 0.984 182 G CA -0.394 44.575 45.100 -0.217 0.000 0.660 182 G HN 0.185 nan 8.290 nan 0.000 0.525 183 F N 1.234 121.191 119.950 0.011 0.000 2.422 183 F HA 0.735 5.264 4.527 0.003 0.000 0.333 183 F C 0.751 176.509 175.800 -0.070 0.000 1.095 183 F CA -0.485 57.508 58.000 -0.012 0.000 1.038 183 F CB 1.776 40.743 39.000 -0.054 0.000 1.156 183 F HN 0.271 nan 8.300 nan 0.000 0.483 184 A N 1.896 124.804 122.820 0.147 0.000 2.362 184 A HA 0.599 4.921 4.320 0.003 0.000 0.276 184 A C -0.015 177.634 177.584 0.108 0.000 1.153 184 A CA -0.217 51.865 52.037 0.075 0.000 0.813 184 A CB -0.188 18.880 19.000 0.113 0.000 1.081 184 A HN 0.791 nan 8.150 nan 0.000 0.507 185 T N 0.249 114.880 114.554 0.129 0.000 2.893 185 T HA 0.603 4.955 4.350 0.003 0.000 0.293 185 T C -0.942 173.866 174.700 0.179 0.000 1.027 185 T CA -0.615 61.557 62.100 0.119 0.000 0.988 185 T CB 1.238 70.169 68.868 0.104 0.000 1.043 185 T HN 0.707 nan 8.240 nan 0.000 0.461 186 L N 2.911 124.209 121.223 0.126 0.000 2.319 186 L HA 0.777 5.119 4.340 0.003 0.000 0.281 186 L C 0.042 176.990 176.870 0.129 0.000 1.005 186 L CA -0.579 54.338 54.840 0.128 0.000 0.828 186 L CB 1.080 43.198 42.059 0.099 0.000 1.227 186 L HN 1.037 nan 8.230 nan 0.000 0.415 187 A N 5.296 128.218 122.820 0.170 0.000 2.350 187 A HA 0.489 4.811 4.320 0.003 0.000 0.293 187 A C -0.776 176.859 177.584 0.087 0.000 1.231 187 A CA -0.260 51.862 52.037 0.142 0.000 0.883 187 A CB -0.081 19.024 19.000 0.175 0.000 1.133 187 A HN 0.668 nan 8.150 nan 0.000 0.533 188 L N 3.719 125.025 121.223 0.138 0.000 2.280 188 L HA 0.695 5.037 4.340 0.003 0.000 0.287 188 L C 0.391 177.399 176.870 0.231 0.000 1.023 188 L CA -0.156 54.789 54.840 0.174 0.000 0.819 188 L CB 1.019 43.221 42.059 0.238 0.000 1.212 188 L HN 0.734 nan 8.230 nan 0.000 0.420 189 A N 4.394 127.278 122.820 0.107 0.000 2.322 189 A HA 0.478 4.801 4.320 0.003 0.000 0.269 189 A C -0.327 177.430 177.584 0.289 0.000 1.094 189 A CA 0.368 52.421 52.037 0.027 0.000 0.807 189 A CB 0.110 18.988 19.000 -0.203 0.000 1.047 189 A HN 0.995 nan 8.150 nan 0.000 0.487 190 Y N -1.669 118.707 120.300 0.126 0.000 2.563 190 Y HA 0.450 5.002 4.550 0.003 0.000 0.273 190 Y C -0.316 175.649 175.900 0.108 0.000 1.034 190 Y CA -0.359 57.751 58.100 0.016 0.000 1.217 190 Y CB -0.353 38.219 38.460 0.186 0.000 1.380 190 Y HN 0.780 nan 8.280 nan 0.000 0.568 191 Y N -1.034 119.123 120.300 -0.239 0.000 2.624 191 Y HA 0.539 5.091 4.550 0.003 0.000 0.334 191 Y C -0.018 175.835 175.900 -0.079 0.000 1.155 191 Y CA -1.860 56.175 58.100 -0.109 0.000 1.046 191 Y CB 0.839 39.274 38.460 -0.041 0.000 1.316 191 Y HN 0.017 nan 8.280 nan 0.000 0.457 192 N N 1.233 119.868 118.700 -0.108 0.000 2.738 192 N HA -0.253 4.489 4.740 0.003 0.000 0.249 192 N C -1.905 173.573 175.510 -0.053 0.000 1.047 192 N CA 1.490 54.440 53.050 -0.168 0.000 0.707 192 N CB -1.250 36.986 38.487 -0.417 0.000 0.937 192 N HN 0.857 nan 8.380 nan 0.000 0.545 193 F N 0.268 120.119 119.950 -0.164 0.000 2.651 193 F HA 0.337 4.867 4.527 0.004 0.000 0.329 193 F C 0.822 176.576 175.800 -0.076 0.000 1.186 193 F CA -0.065 57.858 58.000 -0.130 0.000 1.046 193 F CB 0.792 39.706 39.000 -0.144 0.000 1.296 193 F HN 0.262 nan 8.300 nan 0.000 0.497 194 E N 1.864 121.612 120.200 -0.753 0.000 3.425 194 E HA -0.358 3.994 4.350 0.003 0.000 0.407 194 E C 0.113 176.584 176.600 -0.215 0.000 1.572 194 E CA 1.869 57.969 56.400 -0.500 0.000 1.556 194 E CB -0.602 28.748 29.700 -0.583 0.000 1.586 194 E HN 0.813 nan 8.360 nan 0.000 0.451 195 D N 1.754 122.072 120.400 -0.138 0.000 2.325 195 D HA 0.098 4.740 4.640 0.003 0.000 0.225 195 D C 0.665 176.950 176.300 -0.025 0.000 1.096 195 D CA 0.138 54.100 54.000 -0.063 0.000 0.844 195 D CB -0.286 40.488 40.800 -0.043 0.000 0.925 195 D HN 0.160 nan 8.370 nan 0.000 0.513 196 L N 0.436 121.650 121.223 -0.015 0.000 2.472 196 L HA 0.222 4.564 4.340 0.003 0.000 0.260 196 L C -1.792 175.087 176.870 0.014 0.000 1.209 196 L CA -1.763 53.076 54.840 -0.002 0.000 0.817 196 L CB -0.153 41.922 42.059 0.027 0.000 1.106 196 L HN -0.206 nan 8.230 nan 0.000 0.479 197 P HA -0.034 nan 4.420 nan 0.000 0.260 197 P C 0.147 177.517 177.300 0.117 0.000 1.185 197 P CA 0.023 63.157 63.100 0.058 0.000 0.763 197 P CB 0.125 31.858 31.700 0.055 0.000 0.776 198 N N 2.771 121.523 118.700 0.086 0.000 2.171 198 N HA -0.265 4.477 4.740 0.003 0.000 0.200 198 N C 0.563 176.198 175.510 0.209 0.000 0.991 198 N CA 1.810 54.922 53.050 0.105 0.000 0.906 198 N CB -0.808 37.718 38.487 0.066 0.000 1.060 198 N HN 0.556 nan 8.380 nan 0.000 0.510 199 N N -1.225 117.590 118.700 0.192 0.000 3.157 199 N HA 0.189 4.931 4.740 0.003 0.000 0.291 199 N C -1.224 174.224 175.510 -0.102 0.000 1.515 199 N CA -0.717 52.422 53.050 0.149 0.000 0.807 199 N CB 0.699 39.235 38.487 0.081 0.000 1.672 199 N HN -0.186 nan 8.380 nan 0.000 0.592 200 M N 1.471 120.897 119.600 -0.290 0.000 2.901 200 M HA 0.271 4.753 4.480 0.003 0.000 0.294 200 M C -0.670 175.568 176.300 -0.105 0.000 1.255 200 M CA -0.207 54.889 55.300 -0.340 0.000 1.274 200 M CB -0.572 31.708 32.600 -0.533 0.000 1.173 200 M HN 0.544 nan 8.290 nan 0.000 0.525 201 D N 0.594 120.966 120.400 -0.046 0.000 2.422 201 D HA 0.204 4.847 4.640 0.003 0.000 0.218 201 D C -0.152 176.152 176.300 0.005 0.000 1.047 201 D CA 0.732 54.729 54.000 -0.005 0.000 0.885 201 D CB 0.849 41.653 40.800 0.006 0.000 1.035 201 D HN 0.318 nan 8.370 nan 0.000 0.502 202 N N 0.172 118.877 118.700 0.008 0.000 2.287 202 N HA 0.337 5.079 4.740 0.003 0.000 0.289 202 N C -1.094 174.441 175.510 0.041 0.000 1.066 202 N CA -0.389 52.672 53.050 0.019 0.000 0.841 202 N CB 2.503 40.999 38.487 0.015 0.000 1.599 202 N HN -0.120 nan 8.380 nan 0.000 0.476 203 I N 1.526 122.123 120.570 0.045 0.000 2.306 203 I HA 0.170 4.343 4.170 0.003 0.000 0.288 203 I C 0.272 176.455 176.117 0.110 0.000 1.036 203 I CA -0.379 60.973 61.300 0.087 0.000 1.221 203 I CB 0.742 38.755 38.000 0.021 0.000 1.385 203 I HN 0.409 nan 8.210 nan 0.000 0.472 204 S N 6.443 122.254 115.700 0.185 0.000 2.438 204 S HA 0.457 4.929 4.470 0.003 0.000 0.316 204 S C 0.664 175.466 174.600 0.337 0.000 1.084 204 S CA -0.837 57.476 58.200 0.188 0.000 1.107 204 S CB 1.277 64.557 63.200 0.134 0.000 0.981 204 S HN 0.605 nan 8.310 nan 0.000 0.466 205 L N 1.708 123.117 121.223 0.311 0.000 2.549 205 L HA -0.028 4.314 4.340 0.003 0.000 0.229 205 L C 2.102 179.212 176.870 0.399 0.000 1.158 205 L CA 0.716 55.775 54.840 0.365 0.000 0.842 205 L CB -0.500 41.584 42.059 0.041 0.000 0.952 205 L HN 0.640 nan 8.230 nan 0.000 0.452 206 E N -0.337 120.093 120.200 0.383 0.000 2.077 206 E HA -0.265 4.087 4.350 0.003 0.000 0.193 206 E C 1.882 178.604 176.600 0.204 0.000 0.989 206 E CA 1.351 57.936 56.400 0.308 0.000 0.800 206 E CB -0.303 29.526 29.700 0.215 0.000 0.746 206 E HN 0.442 nan 8.360 nan 0.000 0.452 207 Y N -0.184 120.125 120.300 0.016 0.000 2.165 207 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 207 Y C 1.546 177.296 175.900 -0.249 0.000 1.155 207 Y CA 1.599 59.593 58.100 -0.177 0.000 1.164 207 Y CB -0.206 38.045 38.460 -0.349 0.000 0.978 207 Y HN 0.017 nan 8.280 nan 0.000 0.513 208 F N 0.411 120.425 119.950 0.108 0.000 2.325 208 F HA -0.059 4.470 4.527 0.004 0.000 0.299 208 F C 2.489 178.270 175.800 -0.031 0.000 1.090 208 F CA 1.466 59.471 58.000 0.009 0.000 1.392 208 F CB -0.613 38.415 39.000 0.047 0.000 1.053 208 F HN 0.131 nan 8.300 nan 0.000 0.521 209 E N 0.825 121.112 120.200 0.146 0.000 2.110 209 E HA -0.222 4.130 4.350 0.003 0.000 0.193 209 E C 1.835 178.465 176.600 0.049 0.000 0.988 209 E CA 1.485 57.945 56.400 0.101 0.000 0.804 209 E CB -0.040 29.754 29.700 0.158 0.000 0.745 209 E HN 0.492 nan 8.360 nan 0.000 0.458 210 E N 0.168 120.357 120.200 -0.018 0.000 2.110 210 E HA -0.182 4.170 4.350 0.003 0.000 0.193 210 E C 2.023 178.600 176.600 -0.039 0.000 0.988 210 E CA 0.903 57.278 56.400 -0.041 0.000 0.804 210 E CB -0.132 29.504 29.700 -0.107 0.000 0.745 210 E HN 0.354 nan 8.360 nan 0.000 0.458 211 A N 0.936 123.674 122.820 -0.136 0.000 1.902 211 A HA -0.167 4.155 4.320 0.003 0.000 0.217 211 A C 2.510 180.145 177.584 0.086 0.000 1.181 211 A CA 1.327 53.334 52.037 -0.051 0.000 0.623 211 A CB -0.715 18.218 19.000 -0.110 0.000 0.818 211 A HN 0.127 nan 8.150 nan 0.000 0.443 212 V N -1.034 118.924 119.914 0.073 0.000 2.343 212 V HA -0.312 3.810 4.120 0.003 0.000 0.247 212 V C 2.668 178.814 176.094 0.086 0.000 1.051 212 V CA 1.851 64.201 62.300 0.084 0.000 1.036 212 V CB -1.330 30.534 31.823 0.069 0.000 0.654 212 V HN 0.795 nan 8.190 nan 0.000 0.451 213 C N -0.501 118.848 119.300 0.082 0.000 2.393 213 C HA -0.275 4.187 4.460 0.003 0.000 0.276 213 C C 2.702 177.744 174.990 0.086 0.000 1.215 213 C CA 1.666 60.729 59.018 0.075 0.000 1.743 213 C CB -1.015 26.769 27.740 0.073 0.000 2.044 213 C HN 0.705 nan 8.230 nan 0.000 0.464 214 Y N 0.802 121.114 120.300 0.020 0.000 2.151 214 Y HA -0.221 4.331 4.550 0.003 0.000 0.284 214 Y C 2.373 178.321 175.900 0.080 0.000 1.166 214 Y CA 2.432 60.557 58.100 0.042 0.000 1.163 214 Y CB -0.395 38.077 38.460 0.020 0.000 0.974 214 Y HN 0.238 nan 8.280 nan 0.000 0.511 215 M N -0.372 119.314 119.600 0.144 0.000 2.132 215 M HA -0.168 4.314 4.480 0.003 0.000 0.263 215 M C 2.199 178.505 176.300 0.010 0.000 1.065 215 M CA 1.362 56.706 55.300 0.073 0.000 1.122 215 M CB -1.033 31.644 32.600 0.128 0.000 1.365 215 M HN 0.391 nan 8.290 nan 0.000 0.411 216 L N -0.616 120.619 121.223 0.019 0.000 2.275 216 L HA -0.189 4.153 4.340 0.003 0.000 0.215 216 L C 1.929 178.791 176.870 -0.014 0.000 1.119 216 L CA 0.985 55.834 54.840 0.014 0.000 0.790 216 L CB -0.478 41.595 42.059 0.023 0.000 0.919 216 L HN 0.423 nan 8.230 nan 0.000 0.443 217 Q N -1.865 117.899 119.800 -0.060 0.000 2.392 217 Q HA 0.023 4.365 4.340 0.003 0.000 0.203 217 Q C 0.548 176.469 176.000 -0.131 0.000 0.917 217 Q CA -0.120 55.632 55.803 -0.086 0.000 0.939 217 Q CB 0.312 28.997 28.738 -0.089 0.000 1.063 217 Q HN 0.335 nan 8.270 nan 0.000 0.516 218 H N 1.371 120.297 119.070 -0.240 0.000 2.803 218 H HA 0.035 4.593 4.556 0.004 0.000 0.330 218 H C -1.803 173.466 175.328 -0.097 0.000 1.057 218 H CA -1.626 54.286 56.048 -0.227 0.000 1.458 218 H CB 1.411 31.021 29.762 -0.254 0.000 1.470 218 H HN -0.015 nan 8.280 nan 0.000 0.560 219 P HA -0.074 nan 4.420 nan 0.000 0.222 219 P C 0.474 177.808 177.300 0.057 0.000 1.147 219 P CA 1.160 64.210 63.100 -0.083 0.000 0.790 219 P CB 0.301 31.904 31.700 -0.161 0.000 0.780 220 Q N -1.008 118.971 119.800 0.298 0.000 2.198 220 Q HA 0.182 4.524 4.340 0.003 0.000 0.209 220 Q C -0.471 175.669 176.000 0.233 0.000 0.848 220 Q CA -0.128 55.822 55.803 0.245 0.000 0.974 220 Q CB 0.766 29.730 28.738 0.377 0.000 1.115 220 Q HN 0.032 nan 8.270 nan 0.000 0.494 221 V N 1.265 121.298 119.914 0.199 0.000 2.347 221 V HA 0.114 4.236 4.120 0.003 0.000 0.280 221 V C 0.933 177.072 176.094 0.075 0.000 1.021 221 V CA -0.346 62.037 62.300 0.138 0.000 0.847 221 V CB 1.525 33.411 31.823 0.106 0.000 0.990 221 V HN 0.202 nan 8.190 nan 0.000 0.444 222 K N 3.410 123.847 120.400 0.061 0.000 1.987 222 K HA -0.005 4.317 4.320 0.003 0.000 0.216 222 K C 1.203 177.819 176.600 0.027 0.000 1.051 222 K CA 1.343 57.644 56.287 0.023 0.000 0.942 222 K CB -0.284 32.230 32.500 0.023 0.000 0.722 222 K HN 1.081 nan 8.250 nan 0.000 0.444 223 G N 0.060 108.884 108.800 0.041 0.000 2.750 223 G HA2 -0.226 3.736 3.960 0.003 0.000 0.228 223 G HA3 -0.226 3.736 3.960 0.003 0.000 0.228 223 G C -1.620 173.297 174.900 0.028 0.000 1.367 223 G CA -0.012 45.108 45.100 0.033 0.000 0.871 223 G HN 0.203 nan 8.290 nan 0.000 0.560 224 P HA 0.188 nan 4.420 nan 0.000 0.221 224 P C 1.105 178.420 177.300 0.025 0.000 1.150 224 P CA 2.199 65.311 63.100 0.020 0.000 0.800 224 P CB -0.049 31.660 31.700 0.015 0.000 0.787 225 G N -0.570 108.248 108.800 0.031 0.000 2.788 225 G HA2 0.598 4.560 3.960 0.003 0.000 0.293 225 G HA3 0.598 4.560 3.960 0.003 0.000 0.293 225 G C -1.145 173.780 174.900 0.040 0.000 1.305 225 G CA -0.410 44.710 45.100 0.033 0.000 1.005 225 G HN -0.148 nan 8.290 nan 0.000 0.496 226 I N 0.598 121.191 120.570 0.038 0.000 2.525 226 I HA 0.431 4.603 4.170 0.003 0.000 0.301 226 I C 1.080 177.213 176.117 0.027 0.000 0.992 226 I CA -0.625 60.691 61.300 0.028 0.000 1.162 226 I CB 1.120 39.137 38.000 0.029 0.000 1.332 226 I HN 0.542 nan 8.210 nan 0.000 0.458 227 G N 6.011 114.786 108.800 -0.041 0.000 2.432 227 G HA2 0.538 4.500 3.960 0.003 0.000 0.257 227 G HA3 0.538 4.500 3.960 0.003 0.000 0.257 227 G C -0.658 174.204 174.900 -0.063 0.000 1.238 227 G CA -0.432 44.631 45.100 -0.063 0.000 0.838 227 G HN 0.475 nan 8.290 nan 0.000 0.547 228 L N 1.753 123.054 121.223 0.129 0.000 2.356 228 L HA 0.495 4.837 4.340 0.003 0.000 0.277 228 L C -0.853 176.124 176.870 0.179 0.000 0.996 228 L CA -0.942 53.949 54.840 0.084 0.000 0.822 228 L CB 2.012 44.107 42.059 0.059 0.000 1.256 228 L HN 0.344 nan 8.230 nan 0.000 0.413 229 L N 2.876 124.139 121.223 0.068 0.000 2.376 229 L HA 0.913 5.255 4.340 0.003 0.000 0.275 229 L C -0.356 176.475 176.870 -0.065 0.000 0.987 229 L CA 0.157 55.028 54.840 0.051 0.000 0.828 229 L CB 1.769 43.856 42.059 0.047 0.000 1.249 229 L HN 0.565 nan 8.230 nan 0.000 0.409 230 G N 4.540 113.285 108.800 -0.093 0.000 2.660 230 G HA2 0.655 4.617 3.960 0.003 0.000 0.294 230 G HA3 0.655 4.617 3.960 0.003 0.000 0.294 230 G C -2.050 172.760 174.900 -0.151 0.000 1.369 230 G CA -0.569 44.453 45.100 -0.131 0.000 0.912 230 G HN 0.747 nan 8.290 nan 0.000 0.479 231 I N 0.412 120.876 120.570 -0.176 0.000 2.582 231 I HA 0.620 4.792 4.170 0.003 0.000 0.292 231 I C 0.606 176.680 176.117 -0.070 0.000 1.066 231 I CA 0.156 61.353 61.300 -0.171 0.000 1.053 231 I CB 1.920 39.752 38.000 -0.280 0.000 1.241 231 I HN 0.971 nan 8.210 nan 0.000 0.421 232 S N 3.877 119.567 115.700 -0.017 0.000 3.961 232 S HA -0.284 4.189 4.470 0.003 0.000 0.627 232 S C 0.747 175.517 174.600 0.283 0.000 2.148 232 S CA 1.175 59.452 58.200 0.129 0.000 4.099 232 S CB -1.075 62.114 63.200 -0.019 0.000 0.219 232 S HN 0.931 nan 8.310 nan 0.000 0.744 233 L N 2.823 124.195 121.223 0.249 0.000 2.081 233 L HA 0.056 4.399 4.340 0.003 0.000 0.212 233 L C 2.472 179.409 176.870 0.112 0.000 1.080 233 L CA 3.235 58.223 54.840 0.246 0.000 0.754 233 L CB -1.555 40.645 42.059 0.235 0.000 0.893 233 L HN 0.790 nan 8.230 nan 0.000 0.433 234 G N -1.196 107.670 108.800 0.110 0.000 2.469 234 G HA2 -0.294 3.668 3.960 0.003 0.000 0.220 234 G HA3 -0.294 3.668 3.960 0.003 0.000 0.220 234 G C 1.600 176.470 174.900 -0.050 0.000 1.136 234 G CA 0.974 46.083 45.100 0.016 0.000 0.759 234 G HN 0.681 nan 8.290 nan 0.000 0.562 235 A N 0.922 123.737 122.820 -0.009 0.000 1.930 235 A HA -0.016 4.306 4.320 0.003 0.000 0.217 235 A C 2.091 179.644 177.584 -0.053 0.000 1.175 235 A CA 2.013 54.032 52.037 -0.030 0.000 0.627 235 A CB -0.289 18.717 19.000 0.011 0.000 0.815 235 A HN 0.281 nan 8.150 nan 0.000 0.443 236 D N 0.072 120.453 120.400 -0.031 0.000 2.144 236 D HA -0.077 4.565 4.640 0.003 0.000 0.200 236 D C 1.830 178.049 176.300 -0.135 0.000 0.978 236 D CA 0.984 54.937 54.000 -0.079 0.000 0.833 236 D CB -0.329 40.438 40.800 -0.054 0.000 0.961 236 D HN 0.523 nan 8.370 nan 0.000 0.470 237 I N 0.493 120.943 120.570 -0.201 0.000 2.226 237 I HA -0.270 3.902 4.170 0.003 0.000 0.245 237 I C 2.358 178.292 176.117 -0.305 0.000 1.100 237 I CA 0.661 61.734 61.300 -0.377 0.000 1.374 237 I CB -0.161 37.450 38.000 -0.647 0.000 1.057 237 I HN 0.057 nan 8.210 nan 0.000 0.413 238 C N 0.564 119.742 119.300 -0.203 0.000 2.429 238 C HA -0.119 4.343 4.460 0.003 0.000 0.277 238 C C 2.728 177.656 174.990 -0.104 0.000 1.262 238 C CA 0.584 59.523 59.018 -0.132 0.000 1.733 238 C CB -0.974 26.718 27.740 -0.079 0.000 2.010 238 C HN 0.450 nan 8.230 nan 0.000 0.483 239 L N 0.476 121.637 121.223 -0.103 0.000 2.056 239 L HA -0.119 4.223 4.340 0.003 0.000 0.207 239 L C 2.673 179.490 176.870 -0.088 0.000 1.078 239 L CA 1.369 56.152 54.840 -0.094 0.000 0.749 239 L CB -0.682 41.317 42.059 -0.099 0.000 0.901 239 L HN 0.292 nan 8.230 nan 0.000 0.433 240 S N -0.105 115.551 115.700 -0.073 0.000 2.359 240 S HA -0.211 4.261 4.470 0.003 0.000 0.224 240 S C 2.001 176.622 174.600 0.035 0.000 1.035 240 S CA 1.595 59.809 58.200 0.023 0.000 1.018 240 S CB -0.294 62.910 63.200 0.008 0.000 0.876 240 S HN 0.304 nan 8.310 nan 0.000 0.448 241 M N 1.285 120.844 119.600 -0.069 0.000 2.106 241 M HA -0.171 4.311 4.480 0.003 0.000 0.259 241 M C 2.468 178.733 176.300 -0.059 0.000 1.068 241 M CA 1.632 56.891 55.300 -0.069 0.000 1.100 241 M CB -0.628 31.925 32.600 -0.078 0.000 1.351 241 M HN 0.409 nan 8.290 nan 0.000 0.404 242 A N -0.548 122.231 122.820 -0.069 0.000 1.972 242 A HA -0.122 4.201 4.320 0.003 0.000 0.219 242 A C 2.264 179.773 177.584 -0.124 0.000 1.169 242 A CA 2.052 54.044 52.037 -0.074 0.000 0.635 242 A CB -0.614 18.347 19.000 -0.066 0.000 0.810 242 A HN 0.473 nan 8.150 nan 0.000 0.446 243 S N -1.371 114.218 115.700 -0.185 0.000 2.395 243 S HA 0.066 4.538 4.470 0.003 0.000 0.225 243 S C 1.286 175.590 174.600 -0.493 0.000 1.027 243 S CA 1.060 59.036 58.200 -0.373 0.000 0.965 243 S CB -0.317 62.574 63.200 -0.516 0.000 0.812 243 S HN 0.564 nan 8.310 nan 0.000 0.482 244 F N 0.809 120.675 119.950 -0.140 0.000 2.678 244 F HA 0.443 4.972 4.527 0.003 0.000 0.291 244 F C 0.613 176.265 175.800 -0.247 0.000 1.123 244 F CA -0.086 57.803 58.000 -0.185 0.000 1.395 244 F CB 0.135 38.940 39.000 -0.325 0.000 1.121 244 F HN -0.015 nan 8.300 nan 0.000 0.592 245 L N 0.093 121.271 121.223 -0.074 0.000 2.334 245 L HA 0.408 4.750 4.340 0.003 0.000 0.270 245 L C -0.007 176.858 176.870 -0.007 0.000 1.018 245 L CA -1.008 53.788 54.840 -0.073 0.000 0.811 245 L CB 1.663 43.669 42.059 -0.088 0.000 1.271 245 L HN -0.222 nan 8.230 nan 0.000 0.443 246 K N 0.887 121.303 120.400 0.027 0.000 2.098 246 K HA 0.259 4.581 4.320 0.003 0.000 0.257 246 K C 0.040 176.655 176.600 0.024 0.000 0.999 246 K CA -0.388 55.917 56.287 0.030 0.000 0.924 246 K CB 0.485 33.015 32.500 0.049 0.000 1.028 246 K HN 0.573 nan 8.250 nan 0.000 0.466 247 N N -0.630 118.082 118.700 0.020 0.000 2.776 247 N HA -0.157 4.585 4.740 0.003 0.000 0.250 247 N C -1.256 174.267 175.510 0.022 0.000 1.112 247 N CA 0.486 53.550 53.050 0.022 0.000 0.733 247 N CB -1.392 37.112 38.487 0.029 0.000 1.097 247 N HN 0.126 nan 8.380 nan 0.000 0.558 248 V N 0.943 120.866 119.914 0.014 0.000 2.368 248 V HA 0.189 4.311 4.120 0.003 0.000 0.266 248 V C 1.365 177.470 176.094 0.018 0.000 1.045 248 V CA -0.060 62.251 62.300 0.019 0.000 0.899 248 V CB 1.678 33.506 31.823 0.008 0.000 1.006 248 V HN 0.205 nan 8.190 nan 0.000 0.470 249 S N 3.221 118.943 115.700 0.037 0.000 2.439 249 S HA 0.400 4.872 4.470 0.003 0.000 0.224 249 S C 0.684 175.298 174.600 0.023 0.000 1.029 249 S CA 0.689 58.906 58.200 0.029 0.000 0.946 249 S CB 0.363 63.594 63.200 0.052 0.000 0.797 249 S HN 0.993 nan 8.310 nan 0.000 0.504 250 A N 0.679 123.564 122.820 0.109 0.000 2.555 250 A HA 0.627 4.949 4.320 0.003 0.000 0.297 250 A C -0.950 176.834 177.584 0.334 0.000 1.060 250 A CA -0.600 51.546 52.037 0.181 0.000 0.710 250 A CB 1.174 20.259 19.000 0.142 0.000 1.282 250 A HN 0.034 nan 8.150 nan 0.000 0.399 251 T N 1.321 116.044 114.554 0.282 0.000 2.848 251 T HA 0.596 4.948 4.350 0.003 0.000 0.285 251 T C -0.867 173.808 174.700 -0.041 0.000 0.995 251 T CA -0.441 61.748 62.100 0.149 0.000 0.970 251 T CB 1.536 70.426 68.868 0.036 0.000 0.976 251 T HN 0.719 nan 8.240 nan 0.000 0.441 252 V N 2.817 122.684 119.914 -0.077 0.000 2.378 252 V HA 0.621 4.743 4.120 0.003 0.000 0.288 252 V C 0.042 176.039 176.094 -0.162 0.000 1.016 252 V CA -0.701 61.429 62.300 -0.283 0.000 0.840 252 V CB 1.650 33.259 31.823 -0.357 0.000 0.994 252 V HN 0.925 nan 8.190 nan 0.000 0.431 253 S N 6.434 122.027 115.700 -0.179 0.000 2.433 253 S HA 0.671 5.143 4.470 0.003 0.000 0.310 253 S C -0.643 173.893 174.600 -0.107 0.000 1.097 253 S CA -0.559 57.572 58.200 -0.116 0.000 1.103 253 S CB 0.499 63.643 63.200 -0.093 0.000 0.992 253 S HN 0.553 nan 8.310 nan 0.000 0.469 254 I N 4.944 125.460 120.570 -0.090 0.000 2.328 254 I HA 0.314 4.486 4.170 0.003 0.000 0.287 254 I C 0.064 176.160 176.117 -0.036 0.000 1.012 254 I CA -0.670 60.581 61.300 -0.083 0.000 1.195 254 I CB 0.758 38.677 38.000 -0.134 0.000 1.350 254 I HN 0.698 nan 8.210 nan 0.000 0.464 255 N N 4.237 122.962 118.700 0.043 0.000 2.714 255 N HA -0.143 4.599 4.740 0.003 0.000 0.252 255 N C 0.193 175.956 175.510 0.422 0.000 1.014 255 N CA 0.941 54.116 53.050 0.208 0.000 0.735 255 N CB -0.741 37.782 38.487 0.060 0.000 0.924 255 N HN 0.920 nan 8.380 nan 0.000 0.540 256 G N -0.732 108.215 108.800 0.246 0.000 2.580 256 G HA2 0.395 4.358 3.960 0.003 0.000 0.278 256 G HA3 0.395 4.358 3.960 0.003 0.000 0.278 256 G C 0.915 175.810 174.900 -0.008 0.000 1.212 256 G CA 0.262 45.484 45.100 0.204 0.000 0.939 256 G HN 0.312 nan 8.290 nan 0.000 0.513 257 S N -1.986 113.451 115.700 -0.438 0.000 2.514 257 S HA 0.317 4.790 4.470 0.003 0.000 0.223 257 S C 1.819 175.980 174.600 -0.732 0.000 1.046 257 S CA 1.104 58.630 58.200 -1.123 0.000 0.914 257 S CB 0.198 62.219 63.200 -1.965 0.000 0.807 257 S HN 2.294 nan 8.310 nan 0.000 0.497 258 G N 1.493 110.051 108.800 -0.404 0.000 2.160 258 G HA2 -0.167 3.795 3.960 0.003 0.000 0.251 258 G HA3 -0.167 3.795 3.960 0.003 0.000 0.251 258 G C -0.159 174.590 174.900 -0.253 0.000 1.008 258 G CA 0.518 45.467 45.100 -0.251 0.000 0.724 258 G HN 0.523 nan 8.290 nan 0.000 0.514 259 I N 0.113 120.479 120.570 -0.340 0.000 2.619 259 I HA 0.431 4.604 4.170 0.003 0.000 0.292 259 I C 0.433 176.426 176.117 -0.207 0.000 1.100 259 I CA -1.093 60.038 61.300 -0.282 0.000 1.043 259 I CB 1.804 39.539 38.000 -0.441 0.000 1.239 259 I HN 0.130 nan 8.210 nan 0.000 0.420 260 S N 3.664 119.299 115.700 -0.109 0.000 2.443 260 S HA 0.413 4.885 4.470 0.003 0.000 0.284 260 S C 0.860 175.429 174.600 -0.052 0.000 1.206 260 S CA 0.300 58.464 58.200 -0.059 0.000 1.074 260 S CB 0.321 63.508 63.200 -0.023 0.000 0.963 260 S HN 0.880 nan 8.310 nan 0.000 0.501 261 G N 4.092 112.877 108.800 -0.024 0.000 2.726 261 G HA2 0.047 4.009 3.960 0.003 0.000 0.221 261 G HA3 0.047 4.009 3.960 0.003 0.000 0.221 261 G C 1.110 176.082 174.900 0.121 0.000 1.327 261 G CA -0.039 45.084 45.100 0.039 0.000 0.884 261 G HN 0.709 nan 8.290 nan 0.000 0.581 262 N N -0.151 118.651 118.700 0.169 0.000 2.402 262 N HA 0.059 4.801 4.740 0.003 0.000 0.174 262 N C 0.101 175.683 175.510 0.120 0.000 1.027 262 N CA 0.985 54.167 53.050 0.219 0.000 0.891 262 N CB 0.377 39.032 38.487 0.279 0.000 1.016 262 N HN 0.425 nan 8.380 nan 0.000 0.439 263 T N -1.237 113.365 114.554 0.081 0.000 2.876 263 T HA 0.681 5.033 4.350 0.003 0.000 0.289 263 T C -0.255 174.458 174.700 0.022 0.000 1.014 263 T CA -1.011 61.116 62.100 0.045 0.000 0.986 263 T CB 2.406 71.297 68.868 0.039 0.000 1.021 263 T HN 0.105 nan 8.240 nan 0.000 0.458 264 A N 2.995 125.820 122.820 0.009 0.000 2.555 264 A HA 0.506 4.829 4.320 0.003 0.000 0.233 264 A C 0.314 177.894 177.584 -0.007 0.000 1.060 264 A CA -0.379 51.656 52.037 -0.003 0.000 0.759 264 A CB -0.491 18.502 19.000 -0.012 0.000 0.995 264 A HN 0.882 nan 8.150 nan 0.000 0.506 265 I N 3.054 123.615 120.570 -0.015 0.000 2.330 265 I HA 0.224 4.397 4.170 0.003 0.000 0.289 265 I C -0.472 175.607 176.117 -0.063 0.000 1.001 265 I CA -0.510 60.774 61.300 -0.028 0.000 1.193 265 I CB 0.955 38.943 38.000 -0.019 0.000 1.345 265 I HN 0.561 nan 8.210 nan 0.000 0.461 266 N N 5.982 124.649 118.700 -0.055 0.000 2.361 266 N HA 0.449 5.191 4.740 0.003 0.000 0.302 266 N C -1.388 174.093 175.510 -0.048 0.000 1.074 266 N CA -0.549 52.455 53.050 -0.076 0.000 0.850 266 N CB 2.660 41.120 38.487 -0.046 0.000 1.228 266 N HN 0.476 nan 8.380 nan 0.000 0.491 267 Y N 1.606 121.722 120.300 -0.307 0.000 2.323 267 Y HA 0.197 4.749 4.550 0.004 0.000 0.322 267 Y C 0.476 176.286 175.900 -0.150 0.000 1.133 267 Y CA -0.540 57.404 58.100 -0.258 0.000 1.093 267 Y CB 0.500 38.683 38.460 -0.462 0.000 1.203 267 Y HN 0.684 nan 8.280 nan 0.000 0.427 268 K N 1.702 121.849 120.400 -0.422 0.000 1.804 268 K HA -0.350 3.972 4.320 0.003 0.000 0.138 268 K C 0.288 176.885 176.600 -0.005 0.000 0.925 268 K CA 2.199 58.342 56.287 -0.240 0.000 0.308 268 K CB -1.016 31.252 32.500 -0.387 0.000 0.710 268 K HN 0.911 nan 8.250 nan 0.000 0.806 269 H N 0.300 119.279 119.070 -0.151 0.000 2.592 269 H HA 0.216 4.774 4.556 0.003 0.000 0.279 269 H C -0.437 174.860 175.328 -0.052 0.000 1.089 269 H CA -0.110 55.889 56.048 -0.080 0.000 1.150 269 H CB 0.593 30.323 29.762 -0.053 0.000 1.575 269 H HN 0.198 nan 8.280 nan 0.000 0.547 270 S N 1.508 117.209 115.700 0.001 0.000 2.537 270 S HA 0.323 4.795 4.470 0.003 0.000 0.275 270 S C 0.356 174.901 174.600 -0.091 0.000 1.272 270 S CA -0.710 57.484 58.200 -0.009 0.000 1.050 270 S CB 1.817 65.042 63.200 0.041 0.000 0.961 270 S HN 0.368 nan 8.310 nan 0.000 0.496 271 S N 1.758 117.435 115.700 -0.039 0.000 2.548 271 S HA 0.611 5.083 4.470 0.003 0.000 0.276 271 S C -0.874 173.730 174.600 0.006 0.000 1.129 271 S CA -0.993 57.178 58.200 -0.048 0.000 0.931 271 S CB 0.713 63.880 63.200 -0.055 0.000 1.068 271 S HN 0.466 nan 8.310 nan 0.000 0.480 272 I N 3.267 123.845 120.570 0.014 0.000 2.304 272 I HA 0.416 4.588 4.170 0.003 0.000 0.291 272 I C -2.318 173.806 176.117 0.011 0.000 1.018 272 I CA -2.658 58.664 61.300 0.038 0.000 1.260 272 I CB 0.348 38.385 38.000 0.061 0.000 1.390 272 I HN 0.455 nan 8.210 nan 0.000 0.475 273 P HA 0.258 nan 4.420 nan 0.000 0.271 273 P C -2.658 174.641 177.300 -0.002 0.000 1.218 273 P CA -1.626 61.474 63.100 0.000 0.000 0.780 273 P CB -0.255 31.445 31.700 0.000 0.000 0.901 274 P HA 0.062 nan 4.420 nan 0.000 0.271 274 P C 0.693 177.993 177.300 0.000 0.000 1.216 274 P CA -0.230 62.872 63.100 0.004 0.000 0.771 274 P CB 0.381 32.087 31.700 0.010 0.000 0.864 275 L N 3.007 124.233 121.223 0.005 0.000 2.072 275 L HA 0.237 4.580 4.340 0.003 0.000 0.205 275 L C 1.010 177.891 176.870 0.018 0.000 1.079 275 L CA 2.431 57.277 54.840 0.011 0.000 0.752 275 L CB -1.293 40.774 42.059 0.013 0.000 0.906 275 L HN 0.775 nan 8.230 nan 0.000 0.436 276 G N -2.325 106.500 108.800 0.042 0.000 2.603 276 G HA2 -0.092 3.870 3.960 0.003 0.000 0.686 276 G HA3 -0.092 3.870 3.960 0.003 0.000 0.686 276 G C -1.092 173.879 174.900 0.118 0.000 1.286 276 G CA -0.265 44.840 45.100 0.007 0.000 0.871 276 G HN 0.784 nan 8.290 nan 0.000 0.568 277 Y N -1.577 118.754 120.300 0.052 0.000 2.644 277 Y HA 0.863 5.415 4.550 0.004 0.000 0.338 277 Y C -1.013 174.912 175.900 0.041 0.000 1.119 277 Y CA -1.167 56.969 58.100 0.060 0.000 1.060 277 Y CB 2.091 40.599 38.460 0.081 0.000 1.294 277 Y HN 0.676 nan 8.280 nan 0.000 0.472 278 D N 1.621 122.195 120.400 0.290 0.000 2.616 278 D HA 0.246 4.888 4.640 0.003 0.000 0.238 278 D C -0.149 176.277 176.300 0.210 0.000 1.354 278 D CA -0.315 53.786 54.000 0.169 0.000 0.970 278 D CB 1.845 42.685 40.800 0.067 0.000 1.369 278 D HN 0.836 nan 8.370 nan 0.000 0.585 279 L N 2.904 124.267 121.223 0.233 0.000 2.549 279 L HA 0.027 4.369 4.340 0.003 0.000 0.229 279 L C 2.226 179.138 176.870 0.070 0.000 1.158 279 L CA 0.489 55.411 54.840 0.137 0.000 0.842 279 L CB -0.038 42.094 42.059 0.120 0.000 0.952 279 L HN 0.182 nan 8.230 nan 0.000 0.452 280 R N -0.074 120.465 120.500 0.066 0.000 2.285 280 R HA -0.054 4.288 4.340 0.003 0.000 0.213 280 R C 1.722 178.045 176.300 0.039 0.000 1.068 280 R CA 0.553 56.678 56.100 0.042 0.000 1.004 280 R CB -0.075 30.246 30.300 0.034 0.000 0.873 280 R HN 0.352 nan 8.270 nan 0.000 0.467 281 R N 0.264 120.794 120.500 0.050 0.000 2.317 281 R HA 0.189 4.531 4.340 0.003 0.000 0.208 281 R C 0.303 176.624 176.300 0.035 0.000 0.914 281 R CA -0.102 56.024 56.100 0.044 0.000 1.060 281 R CB 0.210 30.544 30.300 0.057 0.000 1.015 281 R HN 0.129 nan 8.270 nan 0.000 0.498 282 I N 3.323 123.908 120.570 0.025 0.000 2.775 282 I HA -0.146 4.026 4.170 0.003 0.000 0.290 282 I C 0.500 176.622 176.117 0.009 0.000 1.203 282 I CA 0.947 62.249 61.300 0.004 0.000 1.433 282 I CB 0.351 38.342 38.000 -0.016 0.000 1.354 282 I HN 0.043 nan 8.210 nan 0.000 0.579 283 K N 5.591 125.995 120.400 0.007 0.000 2.316 283 K HA 0.653 4.975 4.320 0.003 0.000 0.251 283 K C -1.420 175.184 176.600 0.005 0.000 0.934 283 K CA -0.869 55.426 56.287 0.013 0.000 0.802 283 K CB 2.207 34.719 32.500 0.019 0.000 1.171 283 K HN 0.229 nan 8.250 nan 0.000 0.426 284 V N 1.950 121.876 119.914 0.021 0.000 2.370 284 V HA 0.375 4.497 4.120 0.003 0.000 0.279 284 V C 0.290 176.419 176.094 0.057 0.000 1.029 284 V CA -0.715 61.602 62.300 0.028 0.000 0.870 284 V CB 0.931 32.775 31.823 0.036 0.000 0.984 284 V HN 0.987 nan 8.190 nan 0.000 0.451 285 A N 4.360 127.203 122.820 0.039 0.000 2.296 285 A HA 0.548 4.870 4.320 0.003 0.000 0.264 285 A C 0.999 178.703 177.584 0.200 0.000 1.097 285 A CA -0.189 51.877 52.037 0.048 0.000 0.811 285 A CB 0.142 19.120 19.000 -0.035 0.000 1.072 285 A HN 0.794 nan 8.150 nan 0.000 0.495 286 F N 0.528 120.480 119.950 0.004 0.000 2.147 286 F HA -0.283 4.245 4.527 0.002 0.000 0.301 286 F C 2.789 178.595 175.800 0.010 0.000 1.084 286 F CA 1.424 59.428 58.000 0.007 0.000 1.268 286 F CB -0.112 38.893 39.000 0.009 0.000 1.009 286 F HN 0.711 nan 8.300 nan 0.000 0.486 287 S N -0.198 115.624 115.700 0.203 0.000 2.507 287 S HA 0.078 4.550 4.470 0.003 0.000 0.235 287 S C 1.786 176.449 174.600 0.104 0.000 0.988 287 S CA 0.787 59.062 58.200 0.123 0.000 0.944 287 S CB -0.093 63.156 63.200 0.081 0.000 0.762 287 S HN 0.634 nan 8.310 nan 0.000 0.526 288 G N 0.445 109.305 108.800 0.102 0.000 2.176 288 G HA2 -0.223 3.739 3.960 0.003 0.000 0.253 288 G HA3 -0.223 3.739 3.960 0.003 0.000 0.253 288 G C -0.012 174.925 174.900 0.060 0.000 0.979 288 G CA 0.262 45.408 45.100 0.078 0.000 0.641 288 G HN 0.541 nan 8.290 nan 0.000 0.530 289 L N 0.647 121.902 121.223 0.054 0.000 2.439 289 L HA 0.580 4.922 4.340 0.003 0.000 0.261 289 L C 0.909 177.765 176.870 -0.024 0.000 1.153 289 L CA -0.956 53.897 54.840 0.022 0.000 0.808 289 L CB 1.352 43.428 42.059 0.030 0.000 1.126 289 L HN -0.049 nan 8.230 nan 0.000 0.460 290 V N 0.758 120.633 119.914 -0.065 0.000 2.481 290 V HA 0.189 4.311 4.120 0.003 0.000 0.286 290 V C -0.334 175.685 176.094 -0.125 0.000 1.042 290 V CA -0.389 61.859 62.300 -0.086 0.000 0.928 290 V CB 1.569 33.331 31.823 -0.103 0.000 0.986 290 V HN 0.613 nan 8.190 nan 0.000 0.462 291 D N 4.131 124.481 120.400 -0.082 0.000 2.381 291 D HA 0.358 5.000 4.640 0.003 0.000 0.235 291 D C 0.406 176.693 176.300 -0.022 0.000 1.068 291 D CA -0.464 53.505 54.000 -0.050 0.000 0.832 291 D CB 1.511 42.311 40.800 0.000 0.000 1.101 291 D HN 0.545 nan 8.370 nan 0.000 0.515 292 I N 1.655 122.207 120.570 -0.030 0.000 3.914 292 I HA 0.207 4.379 4.170 0.003 0.000 0.333 292 I C 1.178 177.324 176.117 0.049 0.000 1.449 292 I CA -0.414 60.874 61.300 -0.020 0.000 1.135 292 I CB 0.749 38.700 38.000 -0.083 0.000 1.073 292 I HN 0.147 nan 8.210 nan 0.000 0.401 293 V N 1.547 121.511 119.914 0.084 0.000 2.809 293 V HA -0.182 3.940 4.120 0.003 0.000 0.256 293 V C 1.400 177.553 176.094 0.098 0.000 1.080 293 V CA 2.320 64.683 62.300 0.106 0.000 1.102 293 V CB -0.241 31.629 31.823 0.079 0.000 0.705 293 V HN 0.615 nan 8.190 nan 0.000 0.475 294 D N -1.073 119.373 120.400 0.076 0.000 2.402 294 D HA 0.083 4.725 4.640 0.003 0.000 0.216 294 D C 1.722 178.074 176.300 0.086 0.000 1.128 294 D CA 0.423 54.463 54.000 0.067 0.000 0.833 294 D CB -0.115 40.712 40.800 0.045 0.000 0.971 294 D HN 0.632 nan 8.370 nan 0.000 0.503 295 I N -2.303 118.331 120.570 0.106 0.000 2.546 295 I HA 0.118 4.290 4.170 0.003 0.000 0.255 295 I C 0.733 176.966 176.117 0.193 0.000 1.163 295 I CA 0.072 61.451 61.300 0.132 0.000 1.457 295 I CB -0.042 38.019 38.000 0.102 0.000 1.092 295 I HN -0.239 nan 8.210 nan 0.000 0.434 296 R N 2.583 123.205 120.500 0.203 0.000 2.594 296 R HA 0.181 4.523 4.340 0.003 0.000 0.272 296 R C -0.007 176.382 176.300 0.149 0.000 1.074 296 R CA -0.356 55.877 56.100 0.222 0.000 1.105 296 R CB 0.221 30.671 30.300 0.250 0.000 1.008 296 R HN 0.315 nan 8.270 nan 0.000 0.472 297 N N 0.650 119.425 118.700 0.125 0.000 2.415 297 N HA 0.070 4.812 4.740 0.003 0.000 0.248 297 N C -0.463 175.087 175.510 0.068 0.000 1.271 297 N CA 0.071 53.166 53.050 0.074 0.000 0.913 297 N CB 0.571 39.086 38.487 0.047 0.000 1.129 297 N HN 0.627 nan 8.380 nan 0.000 0.444 298 A N 0.731 123.576 122.820 0.042 0.000 2.445 298 A HA 0.140 4.463 4.320 0.003 0.000 0.242 298 A C 0.436 178.041 177.584 0.034 0.000 1.075 298 A CA -0.285 51.771 52.037 0.031 0.000 0.777 298 A CB -0.050 18.958 19.000 0.014 0.000 1.013 298 A HN 0.588 nan 8.150 nan 0.000 0.493 299 L N 4.261 125.506 121.223 0.037 0.000 2.583 299 L HA 0.272 4.614 4.340 0.003 0.000 0.239 299 L C 0.397 177.271 176.870 0.007 0.000 1.347 299 L CA -0.075 54.790 54.840 0.041 0.000 1.246 299 L CB -0.534 41.576 42.059 0.085 0.000 1.496 299 L HN 0.578 nan 8.230 nan 0.000 0.413 300 V N 0.835 120.748 119.914 -0.003 0.000 2.694 300 V HA 0.476 4.598 4.120 0.003 0.000 0.306 300 V C 1.380 177.449 176.094 -0.042 0.000 1.054 300 V CA 0.283 62.570 62.300 -0.021 0.000 1.161 300 V CB 0.106 31.918 31.823 -0.018 0.000 0.916 300 V HN 0.908 nan 8.190 nan 0.000 0.490 301 G N 2.080 110.840 108.800 -0.066 0.000 2.205 301 G HA2 -0.023 3.939 3.960 0.003 0.000 0.261 301 G HA3 -0.023 3.939 3.960 0.003 0.000 0.261 301 G C 1.684 176.480 174.900 -0.173 0.000 0.980 301 G CA 0.815 45.843 45.100 -0.119 0.000 0.632 301 G HN 2.808 nan 8.290 nan 0.000 0.533 302 G N 0.186 108.931 108.800 -0.092 0.000 2.622 302 G HA2 -0.235 3.727 3.960 0.003 0.000 0.307 302 G HA3 -0.235 3.727 3.960 0.003 0.000 0.307 302 G C 0.970 175.853 174.900 -0.027 0.000 1.226 302 G CA 2.403 47.474 45.100 -0.048 0.000 0.997 302 G HN 2.017 nan 8.290 nan 0.000 0.551 303 Y N 0.837 121.148 120.300 0.018 0.000 2.574 303 Y HA 0.307 4.859 4.550 0.003 0.000 0.294 303 Y C 2.414 178.335 175.900 0.036 0.000 1.142 303 Y CA 1.603 59.718 58.100 0.025 0.000 1.314 303 Y CB -0.316 38.164 38.460 0.034 0.000 0.991 303 Y HN 0.417 nan 8.280 nan 0.000 0.555 304 K N 0.839 121.069 120.400 -0.283 0.000 2.418 304 K HA -0.048 4.274 4.320 0.003 0.000 0.195 304 K C 0.491 177.063 176.600 -0.046 0.000 1.035 304 K CA 0.064 56.274 56.287 -0.128 0.000 1.003 304 K CB -0.124 32.240 32.500 -0.226 0.000 0.793 304 K HN 0.270 nan 8.250 nan 0.000 0.494 305 N N 2.062 120.737 118.700 -0.042 0.000 2.293 305 N HA -0.063 4.679 4.740 0.003 0.000 0.253 305 N C -1.981 173.531 175.510 0.002 0.000 1.248 305 N CA -0.689 52.350 53.050 -0.018 0.000 0.845 305 N CB 0.919 39.402 38.487 -0.007 0.000 1.073 305 N HN -0.138 nan 8.380 nan 0.000 0.464 306 P HA 0.004 nan 4.420 nan 0.000 0.225 306 P C 0.614 177.921 177.300 0.012 0.000 1.148 306 P CA 0.864 63.971 63.100 0.012 0.000 0.779 306 P CB 0.279 31.985 31.700 0.009 0.000 0.780 307 S N -1.314 114.387 115.700 0.001 0.000 2.603 307 S HA 0.124 4.596 4.470 0.003 0.000 0.220 307 S C 0.784 175.371 174.600 -0.021 0.000 0.967 307 S CA -0.028 58.166 58.200 -0.009 0.000 0.920 307 S CB -0.733 62.456 63.200 -0.019 0.000 0.773 307 S HN 0.100 nan 8.310 nan 0.000 0.529 308 M N 1.856 121.451 119.600 -0.009 0.000 2.217 308 M HA 0.289 4.771 4.480 0.003 0.000 0.354 308 M C -0.552 175.737 176.300 -0.018 0.000 1.225 308 M CA -0.009 55.280 55.300 -0.018 0.000 1.137 308 M CB 0.108 32.718 32.600 0.016 0.000 1.576 308 M HN 0.073 nan 8.290 nan 0.000 0.461 309 I N 7.978 128.520 120.570 -0.046 0.000 2.471 309 I HA 0.187 4.360 4.170 0.003 0.000 0.286 309 I C -1.610 174.451 176.117 -0.093 0.000 1.079 309 I CA -1.498 59.777 61.300 -0.042 0.000 1.398 309 I CB 0.616 38.580 38.000 -0.061 0.000 1.403 309 I HN 0.556 nan 8.210 nan 0.000 0.530 310 P HA 0.034 nan 4.420 nan 0.000 0.226 310 P C 0.763 177.893 177.300 -0.283 0.000 1.783 310 P CA -0.059 62.909 63.100 -0.220 0.000 0.980 310 P CB 0.203 31.764 31.700 -0.231 0.000 1.967 311 I N 2.281 122.717 120.570 -0.223 0.000 2.700 311 I HA -0.200 3.972 4.170 0.003 0.000 0.261 311 I C 2.056 178.050 176.117 -0.205 0.000 1.219 311 I CA 1.111 62.291 61.300 -0.199 0.000 1.463 311 I CB -0.583 37.329 38.000 -0.147 0.000 1.092 311 I HN 0.126 nan 8.210 nan 0.000 0.452 312 E N 0.755 120.799 120.200 -0.259 0.000 2.265 312 E HA -0.264 4.088 4.350 0.003 0.000 0.196 312 E C 1.619 178.105 176.600 -0.189 0.000 0.996 312 E CA 1.155 57.413 56.400 -0.237 0.000 0.832 312 E CB -0.623 28.844 29.700 -0.388 0.000 0.756 312 E HN 0.499 nan 8.360 nan 0.000 0.491 313 K N 0.857 121.122 120.400 -0.225 0.000 2.439 313 K HA 0.152 4.474 4.320 0.003 0.000 0.197 313 K C 0.906 177.409 176.600 -0.161 0.000 1.041 313 K CA 0.490 56.660 56.287 -0.196 0.000 0.970 313 K CB 0.116 32.451 32.500 -0.275 0.000 0.773 313 K HN 0.148 nan 8.250 nan 0.000 0.479 314 A N 1.516 124.242 122.820 -0.156 0.000 2.462 314 A HA -0.005 4.317 4.320 0.003 0.000 0.243 314 A C 0.771 178.302 177.584 -0.087 0.000 1.076 314 A CA -0.153 51.813 52.037 -0.118 0.000 0.773 314 A CB 0.376 19.310 19.000 -0.109 0.000 1.010 314 A HN 0.265 nan 8.150 nan 0.000 0.493 315 Q N 1.700 121.459 119.800 -0.068 0.000 2.269 315 Q HA 0.124 4.467 4.340 0.003 0.000 0.201 315 Q C 0.995 176.959 176.000 -0.061 0.000 0.946 315 Q CA 0.784 56.554 55.803 -0.055 0.000 0.877 315 Q CB 0.145 28.859 28.738 -0.039 0.000 0.963 315 Q HN 0.826 nan 8.270 nan 0.000 0.472 316 G N 1.238 109.998 108.800 -0.067 0.000 2.735 316 G HA2 0.514 4.477 3.960 0.003 0.000 0.301 316 G HA3 0.514 4.477 3.960 0.003 0.000 0.301 316 G C -2.774 172.063 174.900 -0.104 0.000 1.279 316 G CA -1.358 43.687 45.100 -0.092 0.000 1.019 316 G HN -0.148 nan 8.290 nan 0.000 0.497 317 P HA 0.414 nan 4.420 nan 0.000 0.272 317 P C -0.662 176.693 177.300 0.091 0.000 1.230 317 P CA -0.115 62.906 63.100 -0.131 0.000 0.788 317 P CB 0.958 32.361 31.700 -0.494 0.000 0.949 318 I N 1.433 122.057 120.570 0.089 0.000 2.533 318 I HA 0.345 4.517 4.170 0.003 0.000 0.290 318 I C -0.862 175.147 176.117 -0.181 0.000 1.056 318 I CA -1.034 60.253 61.300 -0.021 0.000 1.057 318 I CB 2.040 39.999 38.000 -0.069 0.000 1.240 318 I HN 0.136 nan 8.210 nan 0.000 0.423 319 L N 7.733 128.662 121.223 -0.490 0.000 2.333 319 L HA 0.600 4.942 4.340 0.003 0.000 0.280 319 L C -1.442 175.186 176.870 -0.402 0.000 1.004 319 L CA -0.239 54.214 54.840 -0.646 0.000 0.820 319 L CB 1.448 42.683 42.059 -1.374 0.000 1.247 319 L HN 0.457 nan 8.230 nan 0.000 0.416 320 L N 6.740 127.804 121.223 -0.265 0.000 2.298 320 L HA 0.532 4.874 4.340 0.003 0.000 0.284 320 L C -0.543 176.240 176.870 -0.146 0.000 1.013 320 L CA -0.369 54.368 54.840 -0.171 0.000 0.824 320 L CB 1.527 43.516 42.059 -0.116 0.000 1.221 320 L HN 0.576 nan 8.230 nan 0.000 0.418 321 I N 3.672 124.176 120.570 -0.110 0.000 2.412 321 I HA 0.519 4.691 4.170 0.003 0.000 0.296 321 I C -0.561 175.565 176.117 0.015 0.000 0.987 321 I CA -0.718 60.559 61.300 -0.038 0.000 1.180 321 I CB 2.254 40.243 38.000 -0.018 0.000 1.340 321 I HN 0.219 nan 8.210 nan 0.000 0.455 322 V N 4.381 124.334 119.914 0.064 0.000 2.733 322 V HA 0.535 4.657 4.120 0.003 0.000 0.306 322 V C 0.106 176.286 176.094 0.143 0.000 1.084 322 V CA -0.613 61.736 62.300 0.081 0.000 0.905 322 V CB 2.008 33.850 31.823 0.031 0.000 1.010 322 V HN 0.866 nan 8.190 nan 0.000 0.424 323 G N 2.129 111.009 108.800 0.134 0.000 2.347 323 G HA2 0.431 4.393 3.960 0.003 0.000 0.314 323 G HA3 0.431 4.393 3.960 0.003 0.000 0.314 323 G C 0.247 175.225 174.900 0.131 0.000 1.126 323 G CA -0.269 44.916 45.100 0.142 0.000 0.929 323 G HN 0.772 nan 8.290 nan 0.000 0.441 324 Q N 1.177 121.042 119.800 0.110 0.000 2.364 324 Q HA -0.080 4.262 4.340 0.003 0.000 0.207 324 Q C 0.827 176.867 176.000 0.066 0.000 0.970 324 Q CA 0.834 56.680 55.803 0.071 0.000 0.888 324 Q CB 0.351 29.118 28.738 0.048 0.000 0.951 324 Q HN 0.636 nan 8.270 nan 0.000 0.469 325 D N 0.416 120.883 120.400 0.112 0.000 2.463 325 D HA -0.024 4.618 4.640 0.003 0.000 0.224 325 D C -0.658 175.732 176.300 0.149 0.000 1.174 325 D CA -0.156 53.915 54.000 0.118 0.000 0.829 325 D CB 0.076 40.992 40.800 0.193 0.000 0.993 325 D HN -0.026 nan 8.370 nan 0.000 0.497 326 D N 0.080 120.566 120.400 0.144 0.000 2.472 326 D HA -0.116 4.526 4.640 0.003 0.000 0.248 326 D C 0.577 176.934 176.300 0.094 0.000 1.174 326 D CA 0.558 54.688 54.000 0.217 0.000 0.883 326 D CB 0.471 41.434 40.800 0.271 0.000 1.149 326 D HN 0.331 nan 8.370 nan 0.000 0.488 327 H N 3.001 122.187 119.070 0.194 0.000 2.652 327 H HA 0.015 4.573 4.556 0.003 0.000 0.274 327 H C 1.172 176.546 175.328 0.075 0.000 1.021 327 H CA -0.028 56.092 56.048 0.120 0.000 1.187 327 H CB 0.560 30.373 29.762 0.084 0.000 1.505 327 H HN 0.472 nan 8.280 nan 0.000 0.530 328 N N 0.579 119.350 118.700 0.118 0.000 2.109 328 N HA -0.087 4.655 4.740 0.003 0.000 0.188 328 N C 0.143 175.652 175.510 -0.002 0.000 1.034 328 N CA 1.318 54.291 53.050 -0.128 0.000 0.846 328 N CB 0.447 38.382 38.487 -0.920 0.000 1.010 328 N HN 0.199 nan 8.380 nan 0.000 0.425 329 W N -1.673 119.648 121.300 0.036 0.000 2.923 329 W HA 0.492 5.154 4.660 0.003 0.000 0.373 329 W C -1.245 175.315 176.519 0.070 0.000 1.205 329 W CA -1.233 56.170 57.345 0.097 0.000 1.180 329 W CB 0.254 29.845 29.460 0.219 0.000 1.477 329 W HN -0.391 nan 8.180 nan 0.000 0.581 330 R N 1.789 122.443 120.500 0.256 0.000 3.657 330 R HA 0.283 4.625 4.340 0.003 0.000 0.220 330 R C 0.863 177.093 176.300 -0.115 0.000 1.548 330 R CA -0.020 56.041 56.100 -0.064 0.000 1.465 330 R CB 0.378 30.500 30.300 -0.296 0.000 1.330 330 R HN 0.529 nan 8.270 nan 0.000 0.707 331 S N 1.301 117.145 115.700 0.240 0.000 2.382 331 S HA -0.210 4.262 4.470 0.003 0.000 0.228 331 S C 1.775 176.448 174.600 0.123 0.000 1.027 331 S CA 1.419 59.802 58.200 0.305 0.000 0.991 331 S CB 0.070 63.508 63.200 0.397 0.000 0.823 331 S HN 0.636 nan 8.310 nan 0.000 0.469 332 E N 1.112 121.339 120.200 0.045 0.000 2.072 332 E HA -0.113 4.239 4.350 0.003 0.000 0.191 332 E C 2.140 178.715 176.600 -0.042 0.000 0.985 332 E CA 0.806 57.207 56.400 0.001 0.000 0.801 332 E CB -0.209 29.485 29.700 -0.010 0.000 0.750 332 E HN 0.397 nan 8.360 nan 0.000 0.452 333 L N 0.429 121.578 121.223 -0.123 0.000 2.046 333 L HA -0.178 4.164 4.340 0.003 0.000 0.208 333 L C 1.818 178.617 176.870 -0.118 0.000 1.077 333 L CA 1.847 56.584 54.840 -0.172 0.000 0.747 333 L CB -1.054 40.823 42.059 -0.303 0.000 0.896 333 L HN 0.222 nan 8.230 nan 0.000 0.432 334 Y N 0.882 121.137 120.300 -0.074 0.000 2.181 334 Y HA -0.094 4.458 4.550 0.004 0.000 0.288 334 Y C 2.914 178.764 175.900 -0.083 0.000 1.146 334 Y CA 1.207 59.241 58.100 -0.111 0.000 1.164 334 Y CB -1.259 37.075 38.460 -0.208 0.000 0.982 334 Y HN 0.312 nan 8.280 nan 0.000 0.515 335 A N -0.118 122.757 122.820 0.091 0.000 1.902 335 A HA -0.212 4.110 4.320 0.003 0.000 0.217 335 A C 2.187 179.772 177.584 0.002 0.000 1.181 335 A CA 1.640 53.691 52.037 0.023 0.000 0.623 335 A CB -0.538 18.462 19.000 0.000 0.000 0.818 335 A HN 0.348 nan 8.150 nan 0.000 0.443 336 Q N -0.433 119.367 119.800 0.000 0.000 2.124 336 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 336 Q C 2.236 178.243 176.000 0.012 0.000 0.977 336 Q CA 1.982 57.781 55.803 -0.008 0.000 0.850 336 Q CB -1.054 27.677 28.738 -0.013 0.000 0.901 336 Q HN 0.705 nan 8.270 nan 0.000 0.429 337 T N 1.132 115.714 114.554 0.046 0.000 2.652 337 T HA -0.112 4.240 4.350 0.003 0.000 0.267 337 T C 2.133 176.866 174.700 0.054 0.000 1.039 337 T CA 1.492 63.647 62.100 0.090 0.000 1.153 337 T CB -0.460 68.484 68.868 0.127 0.000 0.863 337 T HN 0.032 nan 8.240 nan 0.000 0.428 338 V N 1.373 121.301 119.914 0.025 0.000 2.324 338 V HA -0.221 3.901 4.120 0.003 0.000 0.250 338 V C 2.753 178.815 176.094 -0.053 0.000 1.060 338 V CA 2.157 64.444 62.300 -0.022 0.000 1.042 338 V CB -0.859 30.939 31.823 -0.042 0.000 0.650 338 V HN 0.525 nan 8.190 nan 0.000 0.450 339 S N -0.952 114.716 115.700 -0.052 0.000 2.368 339 S HA -0.238 4.235 4.470 0.003 0.000 0.225 339 S C 1.950 176.482 174.600 -0.113 0.000 1.030 339 S CA 1.956 60.112 58.200 -0.074 0.000 0.999 339 S CB -0.240 62.924 63.200 -0.061 0.000 0.844 339 S HN 0.735 nan 8.310 nan 0.000 0.459 340 E N 0.450 120.577 120.200 -0.122 0.000 2.077 340 E HA -0.177 4.175 4.350 0.003 0.000 0.193 340 E C 2.369 178.650 176.600 -0.532 0.000 0.989 340 E CA 1.039 57.282 56.400 -0.261 0.000 0.800 340 E CB -0.191 29.439 29.700 -0.117 0.000 0.746 340 E HN 0.440 nan 8.360 nan 0.000 0.452 341 R N 0.835 121.127 120.500 -0.345 0.000 2.083 341 R HA -0.178 4.164 4.340 0.003 0.000 0.237 341 R C 2.317 178.559 176.300 -0.095 0.000 1.137 341 R CA 1.225 57.187 56.100 -0.230 0.000 0.951 341 R CB -0.240 30.057 30.300 -0.005 0.000 0.851 341 R HN 0.136 nan 8.270 nan 0.000 0.434 342 L N 0.404 121.561 121.223 -0.110 0.000 2.046 342 L HA -0.217 4.125 4.340 0.003 0.000 0.208 342 L C 2.694 179.528 176.870 -0.060 0.000 1.077 342 L CA 1.633 56.430 54.840 -0.072 0.000 0.747 342 L CB -0.375 41.635 42.059 -0.082 0.000 0.896 342 L HN 0.327 nan 8.230 nan 0.000 0.432 343 Q N -0.558 119.170 119.800 -0.120 0.000 2.119 343 Q HA -0.164 4.178 4.340 0.003 0.000 0.201 343 Q C 2.415 178.334 176.000 -0.135 0.000 0.972 343 Q CA 1.413 57.146 55.803 -0.116 0.000 0.847 343 Q CB -0.283 28.378 28.738 -0.129 0.000 0.903 343 Q HN 0.565 nan 8.270 nan 0.000 0.433 344 A N 0.422 123.102 122.820 -0.234 0.000 2.019 344 A HA -0.180 4.142 4.320 0.003 0.000 0.219 344 A C 0.985 178.415 177.584 -0.257 0.000 1.164 344 A CA 1.422 53.295 52.037 -0.272 0.000 0.644 344 A CB -0.439 18.277 19.000 -0.474 0.000 0.805 344 A HN 0.365 nan 8.150 nan 0.000 0.449 345 H N -1.836 117.165 119.070 -0.115 0.000 2.520 345 H HA 0.379 4.937 4.556 0.003 0.000 0.284 345 H C 1.437 176.728 175.328 -0.062 0.000 1.037 345 H CA 0.492 56.499 56.048 -0.069 0.000 1.168 345 H CB 0.261 29.982 29.762 -0.068 0.000 1.497 345 H HN 0.556 nan 8.280 nan 0.000 0.547 346 G N 0.499 109.300 108.800 0.002 0.000 2.162 346 G HA2 -0.288 3.674 3.960 0.003 0.000 0.260 346 G HA3 -0.288 3.674 3.960 0.003 0.000 0.260 346 G C 0.304 175.198 174.900 -0.010 0.000 0.976 346 G CA -0.069 45.024 45.100 -0.012 0.000 0.655 346 G HN 0.176 nan 8.290 nan 0.000 0.533 347 K N 0.505 120.901 120.400 -0.008 0.000 2.087 347 K HA 0.436 4.758 4.320 0.003 0.000 0.255 347 K C 0.556 177.135 176.600 -0.037 0.000 0.988 347 K CA -0.747 55.525 56.287 -0.025 0.000 0.915 347 K CB 1.032 33.512 32.500 -0.033 0.000 1.043 347 K HN 0.387 nan 8.250 nan 0.000 0.457 348 E N 1.424 121.601 120.200 -0.038 0.000 2.413 348 E HA -0.071 4.281 4.350 0.003 0.000 0.263 348 E C -0.351 176.222 176.600 -0.045 0.000 1.015 348 E CA 0.282 56.659 56.400 -0.038 0.000 0.916 348 E CB 0.569 30.249 29.700 -0.033 0.000 0.947 348 E HN 0.164 nan 8.360 nan 0.000 0.440 349 K N 4.739 125.112 120.400 -0.044 0.000 2.472 349 K HA 0.058 4.380 4.320 0.003 0.000 0.280 349 K C -2.110 174.462 176.600 -0.047 0.000 1.028 349 K CA -1.289 54.968 56.287 -0.050 0.000 1.045 349 K CB 0.358 32.830 32.500 -0.046 0.000 0.902 349 K HN 0.298 nan 8.250 nan 0.000 0.478 350 P HA -0.004 nan 4.420 nan 0.000 0.275 350 P C -1.203 176.059 177.300 -0.065 0.000 1.228 350 P CA -0.328 62.736 63.100 -0.061 0.000 0.786 350 P CB 0.735 32.387 31.700 -0.081 0.000 0.927 351 Q N 1.855 121.618 119.800 -0.062 0.000 2.274 351 Q HA 0.213 4.555 4.340 0.003 0.000 0.280 351 Q C -0.739 175.184 176.000 -0.127 0.000 1.047 351 Q CA 0.205 55.959 55.803 -0.082 0.000 0.907 351 Q CB -0.080 28.618 28.738 -0.066 0.000 1.171 351 Q HN 0.402 nan 8.270 nan 0.000 0.381 352 I N 5.684 126.184 120.570 -0.117 0.000 2.406 352 I HA 0.360 4.532 4.170 0.003 0.000 0.290 352 I C -0.629 175.392 176.117 -0.160 0.000 0.999 352 I CA -0.772 60.451 61.300 -0.128 0.000 1.124 352 I CB 1.636 39.577 38.000 -0.099 0.000 1.289 352 I HN 0.570 nan 8.210 nan 0.000 0.441 353 I N 5.628 126.078 120.570 -0.199 0.000 2.382 353 I HA 0.328 4.500 4.170 0.003 0.000 0.286 353 I C -0.667 175.216 176.117 -0.390 0.000 1.002 353 I CA -0.312 60.788 61.300 -0.334 0.000 1.135 353 I CB 1.523 39.291 38.000 -0.386 0.000 1.288 353 I HN 0.510 nan 8.210 nan 0.000 0.448 354 C N 6.034 125.101 119.300 -0.389 0.000 2.295 354 C HA 0.515 4.977 4.460 0.003 0.000 0.331 354 C C -0.508 174.274 174.990 -0.346 0.000 1.280 354 C CA -0.543 58.325 59.018 -0.250 0.000 1.746 354 C CB -0.054 27.604 27.740 -0.137 0.000 2.328 354 C HN 0.491 nan 8.230 nan 0.000 0.521 355 Y N 4.258 124.534 120.300 -0.041 0.000 2.328 355 Y HA 0.408 4.960 4.550 0.003 0.000 0.336 355 Y C -1.922 173.965 175.900 -0.022 0.000 0.960 355 Y CA -2.495 55.577 58.100 -0.046 0.000 1.134 355 Y CB 1.134 39.547 38.460 -0.078 0.000 1.166 355 Y HN 0.530 nan 8.280 nan 0.000 0.464 356 P HA 0.168 nan 4.420 nan 0.000 0.274 356 P C 0.639 177.998 177.300 0.099 0.000 1.231 356 P CA 0.278 63.429 63.100 0.087 0.000 0.790 356 P CB 1.279 33.012 31.700 0.055 0.000 0.951 357 G N 1.033 109.893 108.800 0.099 0.000 2.179 357 G HA2 -0.186 3.776 3.960 0.003 0.000 0.257 357 G HA3 -0.186 3.776 3.960 0.003 0.000 0.257 357 G C -0.075 174.924 174.900 0.165 0.000 1.010 357 G CA 0.305 45.473 45.100 0.114 0.000 0.736 357 G HN 0.691 nan 8.290 nan 0.000 0.513 358 T N 0.188 114.852 114.554 0.183 0.000 2.809 358 T HA 0.664 5.016 4.350 0.003 0.000 0.284 358 T C 0.923 175.804 174.700 0.301 0.000 0.992 358 T CA 0.202 62.445 62.100 0.238 0.000 0.957 358 T CB 1.828 70.713 68.868 0.028 0.000 0.942 358 T HN 0.844 nan 8.240 nan 0.000 0.439 359 G N 0.335 109.433 108.800 0.497 0.000 2.510 359 G HA2 0.227 4.189 3.960 0.003 0.000 0.280 359 G HA3 0.227 4.189 3.960 0.003 0.000 0.280 359 G C 0.730 175.845 174.900 0.357 0.000 1.386 359 G CA -0.089 45.257 45.100 0.410 0.000 1.047 359 G HN 0.823 nan 8.290 nan 0.000 0.527 360 H N -1.355 117.851 119.070 0.226 0.000 2.389 360 H HA 0.002 4.560 4.556 0.003 0.000 0.299 360 H C 0.149 175.359 175.328 -0.196 0.000 1.081 360 H CA 1.029 57.055 56.048 -0.036 0.000 1.345 360 H CB -0.186 29.479 29.762 -0.161 0.000 1.393 360 H HN 0.287 nan 8.280 nan 0.000 0.520 361 Y N 0.776 121.083 120.300 0.013 0.000 2.802 361 Y HA 0.236 4.788 4.550 0.003 0.000 0.330 361 Y C -0.258 175.695 175.900 0.088 0.000 1.193 361 Y CA -0.449 57.607 58.100 -0.074 0.000 1.427 361 Y CB -0.144 38.254 38.460 -0.103 0.000 1.357 361 Y HN 0.099 nan 8.280 nan 0.000 0.501 362 I N 3.919 124.499 120.570 0.016 0.000 2.294 362 I HA 0.110 4.282 4.170 0.003 0.000 0.295 362 I C 0.260 176.354 176.117 -0.039 0.000 1.098 362 I CA -0.160 61.089 61.300 -0.086 0.000 1.277 362 I CB 0.150 38.023 38.000 -0.212 0.000 1.434 362 I HN 0.451 nan 8.210 nan 0.000 0.498 363 E N 7.507 127.713 120.200 0.011 0.000 2.302 363 E HA 0.467 4.819 4.350 0.003 0.000 0.255 363 E C -2.295 174.176 176.600 -0.215 0.000 1.099 363 E CA -1.817 54.526 56.400 -0.095 0.000 0.929 363 E CB 0.284 29.919 29.700 -0.108 0.000 1.203 363 E HN 0.191 nan 8.360 nan 0.000 0.459 364 P HA 0.128 nan 4.420 nan 0.000 0.273 364 P C -2.508 174.618 177.300 -0.290 0.000 1.250 364 P CA -1.052 61.779 63.100 -0.447 0.000 0.793 364 P CB -0.460 30.874 31.700 -0.611 0.000 1.011 365 P HA -0.026 nan 4.420 nan 0.000 0.264 365 P C -0.712 176.454 177.300 -0.225 0.000 1.193 365 P CA 0.796 63.551 63.100 -0.575 0.000 0.763 365 P CB -0.324 30.846 31.700 -0.883 0.000 0.810 366 Y N -0.509 119.920 120.300 0.215 0.000 4.879 366 Y HA -0.209 4.343 4.550 0.003 0.000 0.247 366 Y C 0.292 176.507 175.900 0.525 0.000 0.985 366 Y CA 0.011 58.288 58.100 0.295 0.000 2.000 366 Y CB -3.319 35.146 38.460 0.009 0.000 1.519 366 Y HN 0.291 nan 8.280 nan 0.000 0.613 367 F N 4.068 124.182 119.950 0.273 0.000 2.502 367 F HA 0.292 4.821 4.527 0.003 0.000 0.371 367 F C -1.470 174.295 175.800 -0.059 0.000 1.083 367 F CA -2.039 55.941 58.000 -0.033 0.000 1.174 367 F CB 0.551 39.567 39.000 0.027 0.000 1.096 367 F HN -0.259 nan 8.300 nan 0.000 0.545 368 P HA -0.044 nan 4.420 nan 0.000 0.269 368 P C -0.553 176.808 177.300 0.102 0.000 1.209 368 P CA -0.315 62.800 63.100 0.025 0.000 0.776 368 P CB 0.695 32.352 31.700 -0.073 0.000 0.876 369 L N 4.328 125.616 121.223 0.110 0.000 2.410 369 L HA 0.156 4.498 4.340 0.003 0.000 0.273 369 L C -0.402 176.515 176.870 0.078 0.000 1.152 369 L CA -0.249 54.592 54.840 0.003 0.000 0.855 369 L CB -0.121 41.857 42.059 -0.134 0.000 1.129 369 L HN 0.418 nan 8.230 nan 0.000 0.463 370 C N 8.721 128.074 119.300 0.088 0.000 2.223 370 C HA 0.538 5.001 4.460 0.003 0.000 0.324 370 C C -1.007 174.128 174.990 0.243 0.000 1.196 370 C CA -1.403 57.708 59.018 0.155 0.000 1.628 370 C CB -0.041 27.771 27.740 0.121 0.000 2.229 370 C HN 0.882 nan 8.230 nan 0.000 0.486 371 P HA 0.155 nan 4.420 nan 0.000 0.225 371 P C 0.054 177.528 177.300 0.291 0.000 1.156 371 P CA 1.028 64.262 63.100 0.222 0.000 0.787 371 P CB 0.271 32.039 31.700 0.114 0.000 0.802 372 A N -0.992 122.034 122.820 0.344 0.000 2.574 372 A HA 0.667 4.989 4.320 0.003 0.000 0.297 372 A C -0.657 177.257 177.584 0.549 0.000 1.062 372 A CA -0.198 52.021 52.037 0.303 0.000 0.686 372 A CB 1.232 20.392 19.000 0.267 0.000 1.285 372 A HN 0.087 nan 8.150 nan 0.000 0.403 373 S N 0.226 116.237 115.700 0.519 0.000 2.643 373 S HA 0.653 5.125 4.470 0.003 0.000 0.270 373 S C -1.197 173.644 174.600 0.400 0.000 1.166 373 S CA -0.710 57.823 58.200 0.554 0.000 0.815 373 S CB 0.699 64.215 63.200 0.526 0.000 1.139 373 S HN 1.794 nan 8.310 nan 0.000 0.472 374 L N 3.233 124.665 121.223 0.349 0.000 2.500 374 L HA 0.321 4.663 4.340 0.003 0.000 0.272 374 L C 0.167 177.167 176.870 0.218 0.000 1.149 374 L CA 0.299 55.221 54.840 0.135 0.000 0.897 374 L CB -0.062 42.022 42.059 0.041 0.000 1.178 374 L HN 0.886 nan 8.230 nan 0.000 0.473 375 H N 5.798 124.922 119.070 0.089 0.000 2.690 375 H HA 0.204 4.762 4.556 0.003 0.000 0.314 375 H C 0.555 175.918 175.328 0.057 0.000 1.069 375 H CA -0.306 55.829 56.048 0.145 0.000 1.436 375 H CB 0.926 30.727 29.762 0.064 0.000 1.462 375 H HN 0.698 nan 8.280 nan 0.000 0.511 376 R N 4.912 125.538 120.500 0.209 0.000 2.062 376 R HA -0.109 4.233 4.340 0.003 0.000 0.226 376 R C 2.214 178.624 176.300 0.183 0.000 1.125 376 R CA 0.540 56.728 56.100 0.145 0.000 0.966 376 R CB -1.147 29.206 30.300 0.087 0.000 0.861 376 R HN 0.526 nan 8.270 nan 0.000 0.433 377 L N 1.248 122.641 121.223 0.283 0.000 2.021 377 L HA -0.176 4.166 4.340 0.003 0.000 0.215 377 L C 1.850 178.784 176.870 0.106 0.000 1.074 377 L CA 1.766 56.734 54.840 0.215 0.000 0.760 377 L CB -0.293 41.932 42.059 0.276 0.000 0.889 377 L HN 0.058 nan 8.230 nan 0.000 0.433 378 L N -0.352 120.906 121.223 0.057 0.000 2.477 378 L HA 0.129 4.471 4.340 0.003 0.000 0.220 378 L C 1.111 177.956 176.870 -0.042 0.000 1.106 378 L CA 0.929 55.723 54.840 -0.077 0.000 0.851 378 L CB -1.050 40.858 42.059 -0.252 0.000 0.994 378 L HN 0.586 nan 8.230 nan 0.000 0.462 379 N N 0.297 118.997 118.700 0.001 0.000 2.727 379 N HA -0.260 4.482 4.740 0.003 0.000 0.249 379 N C -0.397 175.027 175.510 -0.142 0.000 1.048 379 N CA 0.759 53.778 53.050 -0.053 0.000 0.714 379 N CB -0.835 37.629 38.487 -0.038 0.000 0.959 379 N HN 0.392 nan 8.380 nan 0.000 0.544 380 K N -0.378 119.929 120.400 -0.155 0.000 2.395 380 K HA 0.359 4.681 4.320 0.003 0.000 0.247 380 K C -0.833 175.608 176.600 -0.265 0.000 0.973 380 K CA -0.785 55.361 56.287 -0.235 0.000 0.828 380 K CB 1.030 33.437 32.500 -0.156 0.000 1.272 380 K HN 0.268 nan 8.250 nan 0.000 0.439 381 H N 0.193 119.136 119.070 -0.212 0.000 2.819 381 H HA 0.225 4.783 4.556 0.004 0.000 0.303 381 H C -0.629 174.556 175.328 -0.239 0.000 1.058 381 H CA -0.343 55.518 56.048 -0.311 0.000 1.471 381 H CB 0.709 30.081 29.762 -0.650 0.000 1.480 381 H HN -0.000 nan 8.280 nan 0.000 0.517 382 V N 4.957 124.776 119.914 -0.157 0.000 2.680 382 V HA 0.218 4.341 4.120 0.003 0.000 0.309 382 V C -0.124 175.555 176.094 -0.692 0.000 1.052 382 V CA -0.971 61.083 62.300 -0.410 0.000 0.908 382 V CB 1.712 33.226 31.823 -0.515 0.000 1.001 382 V HN 0.619 nan 8.190 nan 0.000 0.431 383 I N 0.183 120.425 120.570 -0.547 0.000 2.428 383 I HA 0.397 4.569 4.170 0.003 0.000 0.289 383 I C 0.130 175.973 176.117 -0.456 0.000 1.019 383 I CA 0.366 61.389 61.300 -0.461 0.000 1.351 383 I CB 0.934 38.771 38.000 -0.271 0.000 1.412 383 I HN 0.693 nan 8.210 nan 0.000 0.513 384 W N 4.332 125.726 121.300 0.157 0.000 3.058 384 W HA 0.570 5.232 4.660 0.003 0.000 0.306 384 W C 1.137 177.816 176.519 0.268 0.000 1.188 384 W CA 0.196 57.687 57.345 0.244 0.000 1.651 384 W CB 0.275 29.944 29.460 0.348 0.000 1.051 384 W HN 1.095 nan 8.180 nan 0.000 0.592 385 G N 0.854 109.878 108.800 0.374 0.000 2.758 385 G HA2 0.358 4.320 3.960 0.003 0.000 0.686 385 G HA3 0.358 4.320 3.960 0.003 0.000 0.686 385 G C -0.125 174.948 174.900 0.289 0.000 1.389 385 G CA -0.404 44.929 45.100 0.389 0.000 0.845 385 G HN 1.049 nan 8.290 nan 0.000 0.572 386 G N -0.516 108.430 108.800 0.243 0.000 2.592 386 G HA2 0.512 4.474 3.960 0.003 0.000 0.685 386 G HA3 0.512 4.474 3.960 0.003 0.000 0.685 386 G C -0.801 174.167 174.900 0.114 0.000 1.278 386 G CA 0.634 45.849 45.100 0.191 0.000 0.822 386 G HN 1.568 nan 8.290 nan 0.000 0.652 387 E N 2.373 122.643 120.200 0.117 0.000 2.199 387 E HA 0.567 4.919 4.350 0.003 0.000 0.269 387 E C -1.782 174.860 176.600 0.071 0.000 0.899 387 E CA -2.075 54.377 56.400 0.088 0.000 0.772 387 E CB 2.375 32.126 29.700 0.084 0.000 1.155 387 E HN 0.073 nan 8.360 nan 0.000 0.408 388 P HA -0.171 nan 4.420 nan 0.000 0.214 388 P C 1.284 178.489 177.300 -0.157 0.000 1.163 388 P CA 1.548 64.701 63.100 0.089 0.000 0.889 388 P CB 0.128 32.000 31.700 0.286 0.000 0.790 389 R N -0.403 119.997 120.500 -0.166 0.000 2.062 389 R HA -0.087 4.255 4.340 0.003 0.000 0.231 389 R C 2.202 178.295 176.300 -0.346 0.000 1.136 389 R CA 1.797 57.618 56.100 -0.466 0.000 0.948 389 R CB -1.021 29.219 30.300 -0.099 0.000 0.845 389 R HN 0.050 nan 8.270 nan 0.000 0.430 390 A N -0.077 122.667 122.820 -0.125 0.000 1.908 390 A HA -0.256 4.066 4.320 0.003 0.000 0.218 390 A C 2.000 179.534 177.584 -0.083 0.000 1.181 390 A CA 1.974 53.968 52.037 -0.071 0.000 0.627 390 A CB -0.980 18.027 19.000 0.012 0.000 0.818 390 A HN 0.676 nan 8.150 nan 0.000 0.445 391 H N -0.864 118.118 119.070 -0.146 0.000 2.421 391 H HA -0.072 4.486 4.556 0.003 0.000 0.298 391 H C 2.443 177.620 175.328 -0.251 0.000 1.087 391 H CA 1.663 57.624 56.048 -0.145 0.000 1.330 391 H CB 0.020 29.747 29.762 -0.058 0.000 1.388 391 H HN 0.451 nan 8.280 nan 0.000 0.526 392 S N -0.324 115.224 115.700 -0.253 0.000 2.356 392 S HA -0.135 4.337 4.470 0.003 0.000 0.223 392 S C 1.908 176.260 174.600 -0.414 0.000 1.032 392 S CA 1.499 59.431 58.200 -0.447 0.000 1.005 392 S CB -0.048 62.475 63.200 -1.129 0.000 0.867 392 S HN 0.467 nan 8.310 nan 0.000 0.449 393 K N 0.787 120.965 120.400 -0.370 0.000 2.148 393 K HA 0.079 4.402 4.320 0.003 0.000 0.204 393 K C 2.326 178.748 176.600 -0.296 0.000 1.050 393 K CA 0.962 57.093 56.287 -0.260 0.000 0.942 393 K CB -0.278 32.125 32.500 -0.161 0.000 0.724 393 K HN 0.380 nan 8.250 nan 0.000 0.446 394 A N 1.653 124.227 122.820 -0.409 0.000 1.902 394 A HA -0.236 4.086 4.320 0.003 0.000 0.217 394 A C 2.070 179.190 177.584 -0.773 0.000 1.181 394 A CA 1.367 52.910 52.037 -0.823 0.000 0.623 394 A CB -0.428 18.049 19.000 -0.873 0.000 0.818 394 A HN 0.288 nan 8.150 nan 0.000 0.443 395 Q N -0.513 118.967 119.800 -0.533 0.000 2.084 395 Q HA -0.203 4.140 4.340 0.003 0.000 0.202 395 Q C 2.034 177.854 176.000 -0.300 0.000 0.978 395 Q CA 1.681 57.255 55.803 -0.381 0.000 0.844 395 Q CB -0.217 28.352 28.738 -0.281 0.000 0.898 395 Q HN 0.790 nan 8.270 nan 0.000 0.426 396 E N 0.800 120.800 120.200 -0.333 0.000 2.051 396 E HA -0.221 4.131 4.350 0.003 0.000 0.192 396 E C 1.596 178.140 176.600 -0.094 0.000 0.991 396 E CA 1.393 57.641 56.400 -0.253 0.000 0.799 396 E CB -0.084 29.480 29.700 -0.227 0.000 0.748 396 E HN 0.300 nan 8.360 nan 0.000 0.449 397 D N 0.272 120.599 120.400 -0.122 0.000 2.117 397 D HA -0.100 4.542 4.640 0.003 0.000 0.198 397 D C 1.915 178.238 176.300 0.038 0.000 0.982 397 D CA 1.330 55.331 54.000 0.002 0.000 0.828 397 D CB -0.011 40.859 40.800 0.117 0.000 0.967 397 D HN 0.160 nan 8.370 nan 0.000 0.464 398 A N 0.378 123.143 122.820 -0.092 0.000 1.940 398 A HA -0.179 4.144 4.320 0.003 0.000 0.219 398 A C 2.194 179.800 177.584 0.036 0.000 1.176 398 A CA 1.176 53.203 52.037 -0.016 0.000 0.631 398 A CB -1.312 17.585 19.000 -0.172 0.000 0.814 398 A HN 0.633 nan 8.150 nan 0.000 0.446 399 W N 0.940 122.156 121.300 -0.140 0.000 2.379 399 W HA -0.171 4.491 4.660 0.003 0.000 0.307 399 W C 1.824 178.286 176.519 -0.093 0.000 1.200 399 W CA 1.934 59.209 57.345 -0.118 0.000 1.297 399 W CB -0.195 29.192 29.460 -0.121 0.000 1.140 399 W HN 0.343 nan 8.180 nan 0.000 0.507 400 K N -0.115 120.338 120.400 0.089 0.000 2.063 400 K HA -0.235 4.087 4.320 0.003 0.000 0.208 400 K C 2.132 178.695 176.600 -0.061 0.000 1.048 400 K CA 1.651 57.938 56.287 0.001 0.000 0.928 400 K CB -0.411 32.129 32.500 0.066 0.000 0.713 400 K HN 0.071 nan 8.250 nan 0.000 0.442 401 Q N 0.585 120.363 119.800 -0.036 0.000 2.084 401 Q HA -0.106 4.236 4.340 0.003 0.000 0.202 401 Q C 2.258 178.186 176.000 -0.119 0.000 0.978 401 Q CA 1.331 57.104 55.803 -0.050 0.000 0.844 401 Q CB -0.212 28.511 28.738 -0.024 0.000 0.898 401 Q HN 0.407 nan 8.270 nan 0.000 0.426 402 I N 0.598 121.046 120.570 -0.203 0.000 2.226 402 I HA -0.290 3.882 4.170 0.003 0.000 0.245 402 I C 2.339 178.310 176.117 -0.243 0.000 1.100 402 I CA 0.907 62.031 61.300 -0.294 0.000 1.374 402 I CB -0.273 37.522 38.000 -0.341 0.000 1.057 402 I HN 0.127 nan 8.210 nan 0.000 0.413 403 L N 0.339 121.379 121.223 -0.306 0.000 2.017 403 L HA -0.219 4.123 4.340 0.003 0.000 0.208 403 L C 2.844 179.726 176.870 0.019 0.000 1.073 403 L CA 1.486 56.220 54.840 -0.176 0.000 0.745 403 L CB -0.723 41.163 42.059 -0.287 0.000 0.894 403 L HN 0.245 nan 8.230 nan 0.000 0.432 404 A N -0.437 122.374 122.820 -0.014 0.000 1.933 404 A HA -0.271 4.051 4.320 0.003 0.000 0.218 404 A C 2.164 179.753 177.584 0.008 0.000 1.175 404 A CA 1.555 53.601 52.037 0.014 0.000 0.628 404 A CB -0.816 18.185 19.000 0.002 0.000 0.814 404 A HN 0.411 nan 8.150 nan 0.000 0.444 405 F N -0.598 119.246 119.950 -0.176 0.000 2.102 405 F HA -0.106 4.423 4.527 0.004 0.000 0.298 405 F C 1.838 177.537 175.800 -0.168 0.000 1.105 405 F CA 1.599 59.465 58.000 -0.223 0.000 1.239 405 F CB -0.273 38.517 39.000 -0.348 0.000 0.991 405 F HN 0.204 nan 8.300 nan 0.000 0.474 406 F N -0.211 119.760 119.950 0.035 0.000 2.206 406 F HA -0.111 4.418 4.527 0.004 0.000 0.298 406 F C 2.667 178.524 175.800 0.094 0.000 1.090 406 F CA 0.796 58.765 58.000 -0.052 0.000 1.323 406 F CB -1.480 37.323 39.000 -0.328 0.000 1.028 406 F HN 0.060 nan 8.300 nan 0.000 0.492 407 C N 0.047 119.555 119.300 0.347 0.000 2.413 407 C HA -0.211 4.251 4.460 0.003 0.000 0.276 407 C C 2.850 177.851 174.990 0.018 0.000 1.236 407 C CA 1.357 60.512 59.018 0.228 0.000 1.735 407 C CB -0.843 26.985 27.740 0.147 0.000 2.031 407 C HN 0.367 nan 8.230 nan 0.000 0.474 408 K N 0.391 120.698 120.400 -0.155 0.000 2.026 408 K HA -0.130 4.192 4.320 0.003 0.000 0.208 408 K C 1.852 178.209 176.600 -0.404 0.000 1.048 408 K CA 1.787 57.857 56.287 -0.361 0.000 0.929 408 K CB -0.526 31.600 32.500 -0.623 0.000 0.713 408 K HN 0.593 nan 8.250 nan 0.000 0.439 409 H N -0.587 118.376 119.070 -0.178 0.000 2.563 409 H HA 0.242 4.800 4.556 0.003 0.000 0.264 409 H C 0.385 175.689 175.328 -0.040 0.000 0.957 409 H CA 0.328 56.267 56.048 -0.182 0.000 1.173 409 H CB 0.184 29.699 29.762 -0.411 0.000 1.420 409 H HN 0.120 nan 8.280 nan 0.000 0.551 410 L N 0.000 121.300 121.223 0.129 0.000 2.949 410 L HA 0.000 4.342 4.340 0.003 0.000 0.249 410 L CA 0.000 54.926 54.840 0.143 0.000 0.813 410 L CB 0.000 42.192 42.059 0.222 0.000 0.961 410 L HN 0.000 nan 8.230 nan 0.000 0.502