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 1a8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNLDcWVDN EEDIDVILKK STILNLDINN DIISDISGFN SSVITYPDAQ DATA SEQUENCE LVPGINGKAI HLVNNESSEV IVHKAMDIEY NDMFNNFTVS FWLRVPKVSA DATA SEQUENCE SHLEQYGTNE YSIISSMKKH SLSIGSGWSV SLKGNNLIWT LKDSAGEVRQ DATA SEQUENCE ITFRDLPDKF NAYLANKWVF ITITNDRLSS ANLYINGVLM GSAEITGLGA DATA SEQUENCE IREDNNITLK LDRCNNNNQY VSIDKFRIFc KALNPKEIEK LYTSYLSITF DATA SEQUENCE LRDFWGNPLR YDTEYYLIPV ASSSKDVQLK NITDYMYLTN APSYTNGKLN DATA SEQUENCE IYYRRLYNGL KFIIKRYTPN NEIDSFVKSG DFIKLYVSYN NNEHIVGYPK DATA SEQUENCE DGNAFNNLDR ILRVGYNAPG IPLYKKMEAV KLRDLKTYSV QLKLYDDKNA DATA SEQUENCE SLGLVGTHNG QIGNDPNRDI LIASNWYFNH LKDKILGCDW YFVPTDEGWT DATA SEQUENCE ND 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 K N 2.159 122.549 120.400 -0.017 0.000 5.663 2 K HA -0.102 4.218 4.320 -0.000 0.000 0.861 2 K C -1.420 175.186 176.600 0.010 0.000 2.175 2 K CA 0.363 56.648 56.287 -0.004 0.000 1.596 2 K CB -0.199 32.302 32.500 0.002 0.000 2.697 2 K HN 0.931 nan 8.250 nan 0.000 0.196 3 N N 4.492 123.204 118.700 0.020 0.000 2.616 3 N HA 0.203 4.943 4.740 -0.000 0.000 0.281 3 N C -0.512 175.036 175.510 0.063 0.000 1.145 3 N CA -0.722 52.353 53.050 0.042 0.000 0.919 3 N CB 1.004 39.517 38.487 0.044 0.000 1.509 3 N HN 0.463 nan 8.380 nan 0.000 0.537 4 L N 1.029 122.299 121.223 0.078 0.000 2.728 4 L HA 0.312 4.652 4.340 -0.000 0.000 0.235 4 L C -0.089 176.855 176.870 0.124 0.000 1.197 4 L CA -0.235 54.667 54.840 0.103 0.000 0.992 4 L CB -0.258 41.873 42.059 0.120 0.000 1.263 4 L HN 0.382 nan 8.230 nan 0.000 0.484 5 D N 0.847 121.318 120.400 0.118 0.000 2.341 5 D HA 0.101 4.740 4.640 -0.000 0.000 0.245 5 D C 0.226 176.629 176.300 0.171 0.000 1.106 5 D CA -0.225 53.855 54.000 0.133 0.000 0.905 5 D CB 1.430 42.300 40.800 0.116 0.000 1.202 5 D HN 0.211 nan 8.370 nan 0.000 0.426 6 c N 2.022 120.726 118.600 0.172 0.000 2.662 6 c HA 0.215 4.785 4.570 -0.000 0.000 0.420 6 c C 0.776 175.022 174.090 0.259 0.000 1.314 6 c CA -1.408 55.040 56.329 0.198 0.000 1.963 6 c CB -0.520 42.087 42.510 0.162 0.000 2.686 6 c HN 0.599 nan 8.230 nan 0.000 0.609 7 W N 4.234 125.572 121.300 0.063 0.000 2.303 7 W HA 0.446 5.106 4.660 -0.000 0.000 0.318 7 W C 0.411 176.963 176.519 0.056 0.000 1.362 7 W CA -0.306 57.070 57.345 0.052 0.000 1.234 7 W CB 0.963 30.450 29.460 0.046 0.000 1.248 7 W HN 0.854 nan 8.180 nan 0.000 0.546 8 V N 1.940 121.469 119.914 -0.642 0.000 2.599 8 V HA 0.077 4.197 4.120 -0.000 0.000 0.237 8 V C 1.148 176.520 176.094 -1.204 0.000 1.081 8 V CA 1.631 63.508 62.300 -0.705 0.000 1.107 8 V CB -0.184 31.423 31.823 -0.360 0.000 0.808 8 V HN 0.799 nan 8.190 nan 0.000 0.486 9 D N -0.231 119.161 120.400 -1.681 0.000 2.125 9 D HA -0.187 4.453 4.640 -0.000 0.000 0.249 9 D C 0.262 176.302 176.300 -0.434 0.000 0.851 9 D CA 1.137 54.425 54.000 -1.187 0.000 1.521 9 D CB -1.486 38.963 40.800 -0.586 0.000 1.397 9 D HN 0.569 nan 8.370 nan 0.000 0.720 10 N N 2.267 120.769 118.700 -0.329 0.000 2.400 10 N HA 0.079 4.819 4.740 -0.000 0.000 0.278 10 N C 0.660 176.098 175.510 -0.121 0.000 1.247 10 N CA 0.712 53.665 53.050 -0.162 0.000 0.970 10 N CB 0.426 38.834 38.487 -0.131 0.000 1.312 10 N HN 0.469 nan 8.380 nan 0.000 0.488 11 E N 0.516 120.680 120.200 -0.061 0.000 2.451 11 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 11 E C 0.149 176.738 176.600 -0.019 0.000 1.027 11 E CA 0.142 56.530 56.400 -0.021 0.000 0.914 11 E CB 0.434 30.157 29.700 0.038 0.000 1.054 11 E HN 0.352 nan 8.360 nan 0.000 0.461 12 E N 0.622 120.804 120.200 -0.031 0.000 2.357 12 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 12 E C -0.259 176.320 176.600 -0.036 0.000 1.022 12 E CA 0.157 56.541 56.400 -0.027 0.000 1.068 12 E CB -0.071 29.616 29.700 -0.022 0.000 1.465 12 E HN 0.100 nan 8.360 nan 0.000 0.503 13 D N 0.889 121.265 120.400 -0.040 0.000 2.382 13 D HA 0.011 4.651 4.640 -0.000 0.000 0.259 13 D C 1.045 177.317 176.300 -0.047 0.000 1.224 13 D CA 0.273 54.248 54.000 -0.042 0.000 0.894 13 D CB 0.414 41.189 40.800 -0.041 0.000 1.127 13 D HN 0.156 nan 8.370 nan 0.000 0.487 14 I N 2.658 123.198 120.570 -0.050 0.000 2.264 14 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 14 I C 1.520 177.605 176.117 -0.053 0.000 1.111 14 I CA 0.901 62.166 61.300 -0.058 0.000 1.382 14 I CB 0.015 37.975 38.000 -0.066 0.000 1.060 14 I HN 0.389 nan 8.210 nan 0.000 0.418 15 D N 0.377 120.748 120.400 -0.049 0.000 2.144 15 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 15 D C 2.339 178.622 176.300 -0.028 0.000 0.978 15 D CA 1.014 54.989 54.000 -0.042 0.000 0.833 15 D CB -0.086 40.685 40.800 -0.048 0.000 0.961 15 D HN 0.150 nan 8.370 nan 0.000 0.470 16 V N 1.079 120.972 119.914 -0.036 0.000 2.358 16 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 16 V C 2.464 178.541 176.094 -0.030 0.000 1.047 16 V CA 0.980 63.258 62.300 -0.036 0.000 1.035 16 V CB -0.274 31.519 31.823 -0.050 0.000 0.658 16 V HN 0.168 nan 8.190 nan 0.000 0.452 17 I N -0.450 120.099 120.570 -0.035 0.000 2.226 17 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 17 I C 2.305 178.440 176.117 0.029 0.000 1.100 17 I CA 1.528 62.812 61.300 -0.026 0.000 1.374 17 I CB -0.357 37.615 38.000 -0.047 0.000 1.057 17 I HN 0.237 nan 8.210 nan 0.000 0.413 18 L N 0.332 121.576 121.223 0.035 0.000 2.046 18 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 18 L C 2.572 179.575 176.870 0.222 0.000 1.077 18 L CA 1.530 56.459 54.840 0.148 0.000 0.747 18 L CB -0.511 41.607 42.059 0.099 0.000 0.896 18 L HN 0.149 nan 8.230 nan 0.000 0.432 19 K N -0.125 120.335 120.400 0.099 0.000 2.001 19 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 19 K C 2.199 178.841 176.600 0.070 0.000 1.048 19 K CA 1.145 57.473 56.287 0.068 0.000 0.932 19 K CB 0.013 32.523 32.500 0.016 0.000 0.715 19 K HN 0.036 nan 8.250 nan 0.000 0.437 20 K N 0.485 120.913 120.400 0.048 0.000 2.209 20 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 20 K C 1.881 178.539 176.600 0.097 0.000 1.048 20 K CA 1.570 57.880 56.287 0.040 0.000 0.940 20 K CB -0.050 32.437 32.500 -0.022 0.000 0.729 20 K HN 0.230 nan 8.250 nan 0.000 0.451 21 S N -0.248 115.540 115.700 0.147 0.000 2.605 21 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 21 S C 0.549 175.278 174.600 0.216 0.000 0.958 21 S CA -0.403 57.917 58.200 0.200 0.000 0.919 21 S CB 0.048 63.381 63.200 0.221 0.000 0.780 21 S HN -0.067 nan 8.310 nan 0.000 0.507 22 T N 3.440 118.071 114.554 0.129 0.000 2.794 22 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 22 T C 1.093 175.839 174.700 0.076 0.000 0.949 22 T CA -0.421 61.628 62.100 -0.086 0.000 1.101 22 T CB 0.717 69.501 68.868 -0.141 0.000 0.905 22 T HN 0.524 nan 8.240 nan 0.000 0.516 23 I N 0.999 121.544 120.570 -0.042 0.000 4.227 23 I HA 0.554 4.724 4.170 -0.000 0.000 0.334 23 I C -0.305 175.806 176.117 -0.010 0.000 1.341 23 I CA -0.285 60.975 61.300 -0.066 0.000 1.123 23 I CB 0.457 38.289 38.000 -0.279 0.000 1.097 23 I HN 0.300 nan 8.210 nan 0.000 0.399 24 L N 1.227 122.426 121.223 -0.040 0.000 2.549 24 L HA 0.535 4.874 4.340 -0.000 0.000 0.259 24 L C -1.888 174.960 176.870 -0.037 0.000 0.934 24 L CA -0.249 54.602 54.840 0.019 0.000 0.865 24 L CB 2.146 44.236 42.059 0.052 0.000 1.352 24 L HN 0.259 nan 8.230 nan 0.000 0.410 25 N N 4.919 123.648 118.700 0.048 0.000 2.747 25 N HA 0.396 5.136 4.740 -0.000 0.000 0.262 25 N C -1.747 173.837 175.510 0.123 0.000 1.261 25 N CA -0.537 52.543 53.050 0.049 0.000 0.809 25 N CB 0.999 39.503 38.487 0.028 0.000 1.450 25 N HN 0.625 nan 8.380 nan 0.000 0.560 26 L N 2.015 123.347 121.223 0.182 0.000 2.331 26 L HA 0.363 4.702 4.340 -0.000 0.000 0.278 26 L C -0.098 176.875 176.870 0.171 0.000 1.106 26 L CA 0.037 54.996 54.840 0.199 0.000 0.824 26 L CB 0.825 43.048 42.059 0.273 0.000 1.142 26 L HN 0.555 nan 8.230 nan 0.000 0.443 27 D N 3.046 123.526 120.400 0.133 0.000 2.523 27 D HA 0.566 5.205 4.640 -0.000 0.000 0.236 27 D C -0.928 175.429 176.300 0.096 0.000 1.094 27 D CA -0.389 53.679 54.000 0.114 0.000 0.942 27 D CB 2.135 42.992 40.800 0.095 0.000 1.447 27 D HN 0.226 nan 8.370 nan 0.000 0.479 28 I N 2.158 122.777 120.570 0.082 0.000 2.411 28 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 28 I C -0.921 175.231 176.117 0.059 0.000 1.012 28 I CA -0.746 60.597 61.300 0.072 0.000 1.119 28 I CB 1.293 39.338 38.000 0.075 0.000 1.261 28 I HN 0.155 nan 8.210 nan 0.000 0.448 29 N N 4.900 123.631 118.700 0.053 0.000 2.296 29 N HA 0.353 5.092 4.740 -0.000 0.000 0.294 29 N C -0.607 174.928 175.510 0.041 0.000 1.033 29 N CA -0.963 52.114 53.050 0.045 0.000 0.839 29 N CB 1.196 39.707 38.487 0.040 0.000 1.395 29 N HN 0.503 nan 8.380 nan 0.000 0.479 30 N N 1.323 120.048 118.700 0.040 0.000 2.716 30 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 30 N C -1.136 174.396 175.510 0.036 0.000 1.033 30 N CA 0.477 53.549 53.050 0.036 0.000 0.727 30 N CB -0.813 37.692 38.487 0.029 0.000 0.950 30 N HN 0.733 nan 8.380 nan 0.000 0.541 31 D N -2.270 118.155 120.400 0.043 0.000 2.981 31 D HA -0.172 4.468 4.640 -0.000 0.000 0.223 31 D C -0.863 175.462 176.300 0.041 0.000 1.151 31 D CA 1.051 55.077 54.000 0.044 0.000 0.827 31 D CB -0.768 40.055 40.800 0.038 0.000 1.101 31 D HN 0.461 nan 8.370 nan 0.000 0.426 32 I N 0.728 121.322 120.570 0.041 0.000 2.436 32 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 32 I C 0.418 176.565 176.117 0.049 0.000 1.010 32 I CA -0.616 60.706 61.300 0.037 0.000 1.098 32 I CB 1.605 39.621 38.000 0.028 0.000 1.266 32 I HN -0.087 nan 8.210 nan 0.000 0.434 33 I N 5.696 126.298 120.570 0.054 0.000 2.395 33 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 33 I C 0.348 176.505 176.117 0.067 0.000 1.023 33 I CA 0.122 61.464 61.300 0.071 0.000 1.350 33 I CB 0.863 38.912 38.000 0.081 0.000 1.409 33 I HN 0.726 nan 8.210 nan 0.000 0.507 34 S N 3.051 118.798 115.700 0.078 0.000 2.625 34 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 34 S C -1.308 173.348 174.600 0.094 0.000 1.161 34 S CA -1.061 57.184 58.200 0.075 0.000 0.820 34 S CB 1.994 65.228 63.200 0.056 0.000 1.137 34 S HN 0.570 nan 8.310 nan 0.000 0.470 35 D N 0.447 120.903 120.400 0.093 0.000 2.249 35 D HA 0.426 5.066 4.640 -0.000 0.000 0.246 35 D C 0.709 177.059 176.300 0.083 0.000 1.114 35 D CA -0.702 53.361 54.000 0.106 0.000 0.854 35 D CB 0.574 41.447 40.800 0.123 0.000 1.132 35 D HN 0.659 nan 8.370 nan 0.000 0.461 36 I N 0.942 121.558 120.570 0.077 0.000 3.927 36 I HA 0.182 4.351 4.170 -0.000 0.000 0.332 36 I C 1.125 177.265 176.117 0.037 0.000 1.485 36 I CA -0.389 60.941 61.300 0.050 0.000 1.131 36 I CB 0.171 38.199 38.000 0.047 0.000 1.092 36 I HN 0.215 nan 8.210 nan 0.000 0.410 37 S N 0.885 116.625 115.700 0.067 0.000 2.423 37 S HA 0.140 4.610 4.470 -0.000 0.000 0.231 37 S C 1.804 176.387 174.600 -0.029 0.000 1.014 37 S CA 0.970 59.217 58.200 0.078 0.000 0.965 37 S CB -0.291 63.048 63.200 0.231 0.000 0.785 37 S HN 0.871 nan 8.310 nan 0.000 0.495 38 G N 0.074 108.837 108.800 -0.062 0.000 2.218 38 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 38 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 38 G C 0.423 175.146 174.900 -0.294 0.000 0.994 38 G CA 0.100 45.073 45.100 -0.211 0.000 0.637 38 G HN 0.524 nan 8.290 nan 0.000 0.505 39 F N 1.394 121.352 119.950 0.013 0.000 2.789 39 F HA 0.292 4.819 4.527 -0.000 0.000 0.300 39 F C 1.494 177.308 175.800 0.023 0.000 1.132 39 F CA 0.465 58.475 58.000 0.017 0.000 1.404 39 F CB 0.092 39.102 39.000 0.016 0.000 1.114 39 F HN 0.115 nan 8.300 nan 0.000 0.584 40 N N 0.896 119.684 118.700 0.147 0.000 2.725 40 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 40 N C -0.381 175.201 175.510 0.121 0.000 1.031 40 N CA 0.744 53.856 53.050 0.103 0.000 0.720 40 N CB -1.446 37.078 38.487 0.063 0.000 0.930 40 N HN 0.090 nan 8.380 nan 0.000 0.543 41 S N 0.063 115.850 115.700 0.146 0.000 2.560 41 S HA 0.166 4.635 4.470 -0.000 0.000 0.284 41 S C 0.991 175.659 174.600 0.113 0.000 1.327 41 S CA -0.350 57.928 58.200 0.129 0.000 1.055 41 S CB 1.337 64.613 63.200 0.126 0.000 0.868 41 S HN 0.474 nan 8.310 nan 0.000 0.506 42 S N 2.081 117.848 115.700 0.110 0.000 2.584 42 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 42 S C -0.516 174.140 174.600 0.093 0.000 1.311 42 S CA -0.699 57.548 58.200 0.079 0.000 1.034 42 S CB 0.419 63.641 63.200 0.037 0.000 0.939 42 S HN 0.448 nan 8.310 nan 0.000 0.513 43 V N 4.449 124.401 119.914 0.064 0.000 2.483 43 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 43 V C -0.831 175.274 176.094 0.019 0.000 1.027 43 V CA -0.844 61.494 62.300 0.063 0.000 0.855 43 V CB 1.289 33.156 31.823 0.074 0.000 0.995 43 V HN 0.806 nan 8.190 nan 0.000 0.424 44 I N 3.483 124.059 120.570 0.010 0.000 2.377 44 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 44 I C 0.464 176.512 176.117 -0.115 0.000 0.987 44 I CA -0.287 60.952 61.300 -0.101 0.000 1.185 44 I CB 1.697 39.599 38.000 -0.164 0.000 1.341 44 I HN 0.542 nan 8.210 nan 0.000 0.455 45 T N 6.677 121.132 114.554 -0.165 0.000 2.756 45 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 45 T C -0.168 174.438 174.700 -0.157 0.000 0.985 45 T CA -0.287 61.769 62.100 -0.073 0.000 0.955 45 T CB 0.202 69.062 68.868 -0.013 0.000 0.930 45 T HN 0.138 nan 8.240 nan 0.000 0.451 46 Y N 3.340 123.647 120.300 0.012 0.000 2.299 46 Y HA 0.220 4.769 4.550 -0.000 0.000 0.335 46 Y C -1.174 174.732 175.900 0.011 0.000 1.287 46 Y CA -1.882 56.222 58.100 0.007 0.000 1.424 46 Y CB 0.309 38.769 38.460 -0.000 0.000 1.326 46 Y HN 0.473 nan 8.280 nan 0.000 0.567 47 P HA -0.135 nan 4.420 nan 0.000 0.220 47 P C 0.378 177.724 177.300 0.076 0.000 1.148 47 P CA 1.632 64.780 63.100 0.079 0.000 0.803 47 P CB 0.299 32.041 31.700 0.070 0.000 0.782 48 D N -1.340 119.113 120.400 0.089 0.000 2.463 48 D HA 0.227 4.867 4.640 -0.000 0.000 0.224 48 D C -0.104 176.240 176.300 0.073 0.000 1.174 48 D CA -0.369 53.670 54.000 0.066 0.000 0.829 48 D CB -0.455 40.373 40.800 0.046 0.000 0.993 48 D HN -0.076 nan 8.370 nan 0.000 0.497 49 A N 0.850 123.725 122.820 0.092 0.000 2.444 49 A HA 0.324 4.644 4.320 -0.000 0.000 0.273 49 A C 0.393 178.037 177.584 0.101 0.000 1.136 49 A CA -0.060 52.033 52.037 0.093 0.000 0.799 49 A CB 0.172 19.234 19.000 0.103 0.000 1.081 49 A HN 0.222 nan 8.150 nan 0.000 0.509 50 Q N 1.233 121.112 119.800 0.131 0.000 2.193 50 Q HA 0.695 5.034 4.340 -0.000 0.000 0.246 50 Q C -0.995 175.097 176.000 0.153 0.000 0.959 50 Q CA -0.596 55.289 55.803 0.138 0.000 0.904 50 Q CB 1.639 30.481 28.738 0.173 0.000 1.238 50 Q HN 0.720 nan 8.270 nan 0.000 0.469 51 L N 1.413 122.702 121.223 0.110 0.000 2.341 51 L HA 0.690 5.030 4.340 -0.000 0.000 0.278 51 L C -0.433 176.487 176.870 0.083 0.000 1.005 51 L CA -0.964 53.943 54.840 0.111 0.000 0.818 51 L CB 1.539 43.650 42.059 0.087 0.000 1.259 51 L HN 0.442 nan 8.230 nan 0.000 0.418 52 V N 0.608 120.589 119.914 0.112 0.000 3.141 52 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 52 V C -2.727 173.449 176.094 0.137 0.000 1.157 52 V CA -2.687 59.666 62.300 0.087 0.000 1.041 52 V CB 1.704 33.550 31.823 0.039 0.000 1.071 52 V HN 0.463 nan 8.190 nan 0.000 0.441 53 P HA 0.426 nan 4.420 nan 0.000 0.267 53 P C 0.042 177.412 177.300 0.116 0.000 1.200 53 P CA 0.753 63.918 63.100 0.108 0.000 0.772 53 P CB 0.555 32.324 31.700 0.114 0.000 0.855 54 G N 0.651 109.381 108.800 -0.117 0.000 3.140 54 G HA2 0.334 4.294 3.960 -0.000 0.000 0.271 54 G HA3 0.334 4.294 3.960 -0.000 0.000 0.271 54 G C 0.285 174.743 174.900 -0.738 0.000 1.370 54 G CA -0.613 44.206 45.100 -0.469 0.000 1.014 54 G HN 0.420 nan 8.290 nan 0.000 0.541 55 I N -0.440 119.465 120.570 -1.108 0.000 2.614 55 I HA 0.087 4.256 4.170 -0.000 0.000 0.258 55 I C 0.858 176.623 176.117 -0.586 0.000 1.189 55 I CA 0.724 61.406 61.300 -1.030 0.000 1.462 55 I CB -0.023 37.011 38.000 -1.610 0.000 1.092 55 I HN 0.539 nan 8.210 nan 0.000 0.442 56 N N -0.248 118.198 118.700 -0.424 0.000 2.884 56 N HA 0.365 5.105 4.740 -0.000 0.000 0.211 56 N C -0.131 175.302 175.510 -0.129 0.000 1.442 56 N CA 0.396 53.316 53.050 -0.218 0.000 0.757 56 N CB -0.117 38.284 38.487 -0.143 0.000 1.461 56 N HN 0.332 nan 8.380 nan 0.000 0.557 57 G N 1.780 110.514 108.800 -0.109 0.000 2.395 57 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.201 57 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.201 57 G C -1.485 173.389 174.900 -0.043 0.000 1.206 57 G CA -0.734 44.345 45.100 -0.036 0.000 1.210 57 G HN 0.301 nan 8.290 nan 0.000 0.557 58 K N 0.380 120.779 120.400 -0.001 0.000 2.185 58 K HA 0.822 5.142 4.320 -0.000 0.000 0.240 58 K C 0.083 176.700 176.600 0.028 0.000 0.983 58 K CA -0.044 56.259 56.287 0.028 0.000 0.873 58 K CB 2.061 34.601 32.500 0.066 0.000 1.118 58 K HN 1.183 nan 8.250 nan 0.000 0.441 59 A N 1.116 123.993 122.820 0.095 0.000 2.564 59 A HA 0.632 4.952 4.320 -0.000 0.000 0.288 59 A C -1.086 176.642 177.584 0.240 0.000 1.164 59 A CA -0.867 51.265 52.037 0.159 0.000 0.712 59 A CB 0.714 19.822 19.000 0.180 0.000 1.303 59 A HN 0.632 nan 8.150 nan 0.000 0.418 60 I N 0.942 121.679 120.570 0.279 0.000 2.365 60 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 60 I C -0.341 175.963 176.117 0.310 0.000 1.004 60 I CA -0.182 61.266 61.300 0.247 0.000 1.311 60 I CB 1.098 39.212 38.000 0.190 0.000 1.401 60 I HN 0.715 nan 8.210 nan 0.000 0.491 61 H N 6.637 125.795 119.070 0.146 0.000 2.587 61 H HA 0.560 5.115 4.556 -0.000 0.000 0.325 61 H C -1.279 174.104 175.328 0.092 0.000 1.012 61 H CA -0.395 55.724 56.048 0.119 0.000 1.213 61 H CB 0.935 30.740 29.762 0.071 0.000 1.431 61 H HN 0.421 nan 8.280 nan 0.000 0.492 62 L N 6.369 127.438 121.223 -0.257 0.000 2.296 62 L HA 0.472 4.812 4.340 -0.000 0.000 0.286 62 L C -0.041 176.680 176.870 -0.248 0.000 1.023 62 L CA -1.144 53.598 54.840 -0.164 0.000 0.812 62 L CB 1.407 43.428 42.059 -0.063 0.000 1.223 62 L HN 0.442 nan 8.230 nan 0.000 0.421 63 V N -0.183 119.650 119.914 -0.135 0.000 3.193 63 V HA 0.503 4.623 4.120 -0.000 0.000 0.320 63 V C -0.031 176.026 176.094 -0.062 0.000 1.112 63 V CA -0.882 61.377 62.300 -0.069 0.000 1.026 63 V CB 1.832 33.643 31.823 -0.020 0.000 1.128 63 V HN 0.723 nan 8.190 nan 0.000 0.452 64 N N 3.229 121.890 118.700 -0.066 0.000 3.298 64 N HA 0.284 5.024 4.740 -0.000 0.000 0.292 64 N C -0.667 174.797 175.510 -0.078 0.000 1.271 64 N CA -0.204 52.786 53.050 -0.099 0.000 1.184 64 N CB -0.944 37.450 38.487 -0.155 0.000 1.452 64 N HN 1.033 nan 8.380 nan 0.000 0.534 65 N N -0.928 117.736 118.700 -0.061 0.000 2.610 65 N HA 0.120 4.860 4.740 -0.000 0.000 0.264 65 N C 0.033 175.506 175.510 -0.061 0.000 1.348 65 N CA -0.541 52.476 53.050 -0.054 0.000 0.819 65 N CB 0.927 39.393 38.487 -0.035 0.000 1.521 65 N HN 0.182 nan 8.380 nan 0.000 0.497 66 E N -0.528 119.632 120.200 -0.066 0.000 2.511 66 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 66 E C 0.104 176.641 176.600 -0.105 0.000 1.066 66 E CA 0.399 56.742 56.400 -0.095 0.000 0.871 66 E CB -0.032 29.610 29.700 -0.096 0.000 0.863 66 E HN 0.423 nan 8.360 nan 0.000 0.520 67 S N 0.440 116.110 115.700 -0.049 0.000 2.556 67 S HA 0.032 4.502 4.470 -0.000 0.000 0.216 67 S C 0.606 175.227 174.600 0.036 0.000 0.970 67 S CA -0.163 58.037 58.200 -0.000 0.000 0.912 67 S CB 0.509 63.729 63.200 0.034 0.000 0.790 67 S HN 0.146 nan 8.310 nan 0.000 0.504 68 S N 2.919 118.616 115.700 -0.006 0.000 2.695 68 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 68 S C -0.501 174.101 174.600 0.003 0.000 1.203 68 S CA -0.656 57.554 58.200 0.016 0.000 1.061 68 S CB -0.344 62.853 63.200 -0.005 0.000 1.152 68 S HN 0.574 nan 8.310 nan 0.000 0.495 69 E N 1.119 121.354 120.200 0.059 0.000 2.423 69 E HA 0.611 4.961 4.350 -0.000 0.000 0.280 69 E C -1.744 174.966 176.600 0.183 0.000 1.030 69 E CA -1.166 55.265 56.400 0.052 0.000 0.812 69 E CB 1.384 31.039 29.700 -0.075 0.000 1.313 69 E HN 0.174 nan 8.360 nan 0.000 0.456 70 V N 1.995 121.980 119.914 0.119 0.000 2.525 70 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 70 V C -0.619 175.530 176.094 0.092 0.000 1.034 70 V CA -0.524 61.851 62.300 0.125 0.000 0.863 70 V CB 1.269 33.132 31.823 0.067 0.000 0.999 70 V HN 0.612 nan 8.190 nan 0.000 0.423 71 I N 4.866 125.526 120.570 0.149 0.000 2.406 71 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 71 I C -0.579 175.598 176.117 0.101 0.000 0.999 71 I CA -0.846 60.523 61.300 0.115 0.000 1.124 71 I CB 2.190 40.306 38.000 0.194 0.000 1.289 71 I HN 0.289 nan 8.210 nan 0.000 0.441 72 V N 5.581 125.538 119.914 0.072 0.000 2.350 72 V HA 0.180 4.300 4.120 -0.000 0.000 0.276 72 V C -0.224 175.927 176.094 0.095 0.000 1.028 72 V CA -0.632 61.728 62.300 0.101 0.000 0.860 72 V CB 0.932 32.828 31.823 0.121 0.000 0.990 72 V HN 0.582 nan 8.190 nan 0.000 0.453 73 H N 4.856 123.946 119.070 0.034 0.000 2.846 73 H HA 0.310 4.865 4.556 -0.000 0.000 0.278 73 H C 0.400 175.736 175.328 0.013 0.000 1.117 73 H CA -0.229 55.828 56.048 0.016 0.000 1.406 73 H CB 0.349 30.119 29.762 0.014 0.000 1.445 73 H HN 0.554 nan 8.280 nan 0.000 0.469 74 K N 3.531 123.860 120.400 -0.118 0.000 2.484 74 K HA 0.166 4.486 4.320 -0.000 0.000 0.280 74 K C 0.185 176.781 176.600 -0.006 0.000 1.013 74 K CA 0.005 56.257 56.287 -0.058 0.000 1.029 74 K CB 0.627 33.045 32.500 -0.136 0.000 0.902 74 K HN 0.655 nan 8.250 nan 0.000 0.481 75 A N 3.445 126.284 122.820 0.031 0.000 2.448 75 A HA -0.024 4.296 4.320 -0.000 0.000 0.239 75 A C 1.274 178.843 177.584 -0.025 0.000 1.080 75 A CA -0.037 52.032 52.037 0.053 0.000 0.779 75 A CB 0.236 19.301 19.000 0.109 0.000 1.026 75 A HN 0.961 nan 8.150 nan 0.000 0.499 76 M N -0.080 119.518 119.600 -0.002 0.000 2.159 76 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 76 M C 0.720 176.969 176.300 -0.085 0.000 1.063 76 M CA 1.746 57.009 55.300 -0.062 0.000 1.110 76 M CB -0.176 32.424 32.600 0.000 0.000 1.374 76 M HN 0.812 nan 8.290 nan 0.000 0.411 77 D N -0.127 120.268 120.400 -0.009 0.000 2.378 77 D HA -0.035 4.604 4.640 -0.000 0.000 0.222 77 D C 1.282 177.490 176.300 -0.154 0.000 0.980 77 D CA 0.899 54.893 54.000 -0.009 0.000 0.907 77 D CB -0.144 40.736 40.800 0.134 0.000 0.899 77 D HN 0.601 nan 8.370 nan 0.000 0.527 78 I N -4.011 116.422 120.570 -0.229 0.000 4.240 78 I HA 0.266 4.436 4.170 -0.000 0.000 0.331 78 I C 1.512 177.489 176.117 -0.233 0.000 1.381 78 I CA -0.298 60.825 61.300 -0.295 0.000 1.136 78 I CB 0.390 38.141 38.000 -0.414 0.000 1.137 78 I HN -0.301 nan 8.210 nan 0.000 0.411 79 E N 1.378 121.386 120.200 -0.320 0.000 2.097 79 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 79 E C 0.565 176.895 176.600 -0.450 0.000 1.000 79 E CA 1.738 57.843 56.400 -0.492 0.000 0.804 79 E CB -0.023 29.160 29.700 -0.862 0.000 0.740 79 E HN 0.709 nan 8.360 nan 0.000 0.454 80 Y N -0.629 119.656 120.300 -0.026 0.000 2.681 80 Y HA 0.185 4.735 4.550 -0.000 0.000 0.267 80 Y C 1.204 177.100 175.900 -0.007 0.000 1.166 80 Y CA -0.478 57.613 58.100 -0.014 0.000 1.209 80 Y CB -0.457 38.016 38.460 0.022 0.000 1.161 80 Y HN 0.023 nan 8.280 nan 0.000 0.534 81 N N 1.425 120.161 118.700 0.061 0.000 2.060 81 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 81 N C 1.228 176.768 175.510 0.050 0.000 1.028 81 N CA 2.021 55.099 53.050 0.047 0.000 0.861 81 N CB 0.055 38.533 38.487 -0.016 0.000 1.029 81 N HN 0.390 nan 8.380 nan 0.000 0.428 82 D N -0.578 119.788 120.400 -0.057 0.000 2.328 82 D HA -0.063 4.576 4.640 -0.000 0.000 0.221 82 D C 1.697 177.976 176.300 -0.036 0.000 1.072 82 D CA -0.036 53.887 54.000 -0.128 0.000 0.850 82 D CB -0.446 39.980 40.800 -0.623 0.000 0.922 82 D HN 0.413 nan 8.370 nan 0.000 0.516 83 M N -0.772 118.820 119.600 -0.012 0.000 2.073 83 M HA -0.141 4.339 4.480 -0.000 0.000 0.258 83 M C 0.518 176.551 176.300 -0.445 0.000 1.070 83 M CA 1.832 57.012 55.300 -0.199 0.000 1.103 83 M CB 0.003 32.520 32.600 -0.139 0.000 1.321 83 M HN 0.076 nan 8.290 nan 0.000 0.405 84 F N -1.536 118.459 119.950 0.076 0.000 2.778 84 F HA 0.258 4.784 4.527 -0.000 0.000 0.314 84 F C 0.602 176.470 175.800 0.113 0.000 1.073 84 F CA -0.673 57.375 58.000 0.080 0.000 1.218 84 F CB 0.071 39.102 39.000 0.053 0.000 1.037 84 F HN 0.041 nan 8.300 nan 0.000 0.594 85 N N 0.163 119.034 118.700 0.285 0.000 2.671 85 N HA 0.223 4.963 4.740 -0.000 0.000 0.303 85 N C -0.687 174.996 175.510 0.290 0.000 1.277 85 N CA -0.525 52.675 53.050 0.250 0.000 0.933 85 N CB 0.233 38.849 38.487 0.214 0.000 1.190 85 N HN -0.144 nan 8.380 nan 0.000 0.600 86 N N -0.024 118.828 118.700 0.254 0.000 2.483 86 N HA 0.474 5.213 4.740 -0.000 0.000 0.269 86 N C -0.636 175.100 175.510 0.377 0.000 1.209 86 N CA 0.019 53.227 53.050 0.263 0.000 0.969 86 N CB 0.269 38.840 38.487 0.139 0.000 1.173 86 N HN 0.480 nan 8.380 nan 0.000 0.475 87 F N -2.879 117.108 119.950 0.061 0.000 2.744 87 F HA 0.544 5.070 4.527 -0.000 0.000 0.311 87 F C -1.230 174.565 175.800 -0.009 0.000 1.144 87 F CA -0.861 57.168 58.000 0.049 0.000 0.938 87 F CB 0.931 39.965 39.000 0.056 0.000 1.292 87 F HN 0.142 nan 8.300 nan 0.000 0.444 88 T N 2.300 116.872 114.554 0.029 0.000 2.881 88 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 88 T C -1.337 173.356 174.700 -0.013 0.000 1.000 88 T CA -0.647 61.367 62.100 -0.143 0.000 0.978 88 T CB 1.950 70.751 68.868 -0.112 0.000 0.997 88 T HN 0.629 nan 8.240 nan 0.000 0.443 89 V N 3.568 123.331 119.914 -0.251 0.000 2.459 89 V HA 0.811 4.931 4.120 -0.000 0.000 0.295 89 V C -0.022 175.970 176.094 -0.170 0.000 1.029 89 V CA -0.606 61.570 62.300 -0.206 0.000 0.874 89 V CB 1.680 33.331 31.823 -0.288 0.000 0.985 89 V HN 1.070 nan 8.190 nan 0.000 0.438 90 S N 4.322 119.965 115.700 -0.095 0.000 2.564 90 S HA 0.984 5.454 4.470 -0.000 0.000 0.274 90 S C -1.056 173.571 174.600 0.045 0.000 1.124 90 S CA -0.715 57.358 58.200 -0.212 0.000 0.869 90 S CB 2.455 65.585 63.200 -0.117 0.000 1.105 90 S HN 1.194 nan 8.310 nan 0.000 0.472 91 F N -3.082 116.708 119.950 -0.267 0.000 2.746 91 F HA 0.682 5.209 4.527 -0.000 0.000 0.311 91 F C -2.148 173.672 175.800 0.034 0.000 1.135 91 F CA -1.810 56.233 58.000 0.071 0.000 0.954 91 F CB -0.020 39.182 39.000 0.336 0.000 1.276 91 F HN 0.672 nan 8.300 nan 0.000 0.440 92 W N 2.849 124.379 121.300 0.383 0.000 2.316 92 W HA 0.689 5.348 4.660 -0.000 0.000 0.321 92 W C -0.823 176.111 176.519 0.693 0.000 1.203 92 W CA -0.493 57.115 57.345 0.437 0.000 1.214 92 W CB 1.510 31.126 29.460 0.259 0.000 1.169 92 W HN 0.610 nan 8.180 nan 0.000 0.561 93 L N 3.733 125.455 121.223 0.831 0.000 2.408 93 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 93 L C -0.900 176.169 176.870 0.331 0.000 0.986 93 L CA -1.291 53.909 54.840 0.601 0.000 0.820 93 L CB 1.708 44.018 42.059 0.418 0.000 1.303 93 L HN 0.481 nan 8.230 nan 0.000 0.411 94 R N 4.036 124.508 120.500 -0.046 0.000 2.502 94 R HA 0.766 5.106 4.340 -0.000 0.000 0.298 94 R C -2.096 174.131 176.300 -0.122 0.000 1.018 94 R CA -0.496 55.405 56.100 -0.331 0.000 0.899 94 R CB 1.754 31.376 30.300 -1.130 0.000 1.181 94 R HN 0.544 nan 8.270 nan 0.000 0.444 95 V N 6.410 126.297 119.914 -0.045 0.000 2.540 95 V HA 0.488 4.607 4.120 -0.000 0.000 0.302 95 V C -2.074 173.970 176.094 -0.082 0.000 1.035 95 V CA -2.017 60.260 62.300 -0.039 0.000 0.873 95 V CB 2.026 33.865 31.823 0.028 0.000 0.992 95 V HN 0.752 nan 8.190 nan 0.000 0.428 96 P HA 0.124 nan 4.420 nan 0.000 0.272 96 P C -0.744 176.476 177.300 -0.132 0.000 1.230 96 P CA -0.499 62.492 63.100 -0.182 0.000 0.788 96 P CB 0.809 32.292 31.700 -0.361 0.000 0.949 97 K N 1.398 121.721 120.400 -0.129 0.000 2.416 97 K HA 0.178 4.498 4.320 -0.000 0.000 0.283 97 K C -0.566 175.921 176.600 -0.189 0.000 1.037 97 K CA -0.410 55.752 56.287 -0.208 0.000 0.995 97 K CB 0.079 32.282 32.500 -0.495 0.000 0.938 97 K HN 0.149 nan 8.250 nan 0.000 0.475 98 V N 4.624 124.465 119.914 -0.121 0.000 2.555 98 V HA -0.002 4.118 4.120 -0.000 0.000 0.286 98 V C 0.490 176.545 176.094 -0.064 0.000 1.044 98 V CA -0.431 61.847 62.300 -0.036 0.000 1.026 98 V CB 0.861 32.703 31.823 0.031 0.000 0.981 98 V HN 0.986 nan 8.190 nan 0.000 0.480 99 S N 4.363 120.040 115.700 -0.038 0.000 2.584 99 S HA 0.359 4.829 4.470 -0.000 0.000 0.270 99 S C 1.422 175.992 174.600 -0.051 0.000 1.346 99 S CA -0.017 58.113 58.200 -0.117 0.000 1.018 99 S CB 1.257 64.316 63.200 -0.235 0.000 0.899 99 S HN 1.108 nan 8.310 nan 0.000 0.542 100 A N 2.643 125.432 122.820 -0.051 0.000 1.892 100 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 100 A C 2.463 180.051 177.584 0.007 0.000 1.188 100 A CA 2.238 54.292 52.037 0.028 0.000 0.631 100 A CB -1.764 17.291 19.000 0.092 0.000 0.822 100 A HN 0.899 nan 8.150 nan 0.000 0.447 101 S N -0.928 114.735 115.700 -0.062 0.000 2.365 101 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 101 S C 1.912 176.512 174.600 -0.000 0.000 1.039 101 S CA 1.675 59.825 58.200 -0.084 0.000 1.033 101 S CB -0.549 62.522 63.200 -0.215 0.000 0.887 101 S HN 0.734 nan 8.310 nan 0.000 0.447 102 H N 0.488 119.578 119.070 0.032 0.000 2.502 102 H HA 0.227 4.782 4.556 -0.000 0.000 0.283 102 H C 2.027 177.415 175.328 0.100 0.000 1.015 102 H CA 0.290 56.404 56.048 0.111 0.000 1.298 102 H CB -0.430 29.439 29.762 0.179 0.000 1.411 102 H HN 0.277 nan 8.280 nan 0.000 0.556 103 L N 0.229 121.551 121.223 0.166 0.000 2.056 103 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 103 L C 2.390 179.306 176.870 0.076 0.000 1.078 103 L CA 1.234 56.144 54.840 0.115 0.000 0.749 103 L CB -0.133 41.974 42.059 0.080 0.000 0.901 103 L HN 0.273 nan 8.230 nan 0.000 0.433 104 E N -0.560 119.666 120.200 0.044 0.000 2.072 104 E HA -0.293 4.057 4.350 -0.000 0.000 0.191 104 E C 2.091 178.667 176.600 -0.041 0.000 0.985 104 E CA 1.279 57.682 56.400 0.005 0.000 0.801 104 E CB 0.096 29.793 29.700 -0.006 0.000 0.750 104 E HN 0.453 nan 8.360 nan 0.000 0.452 105 Q N -0.864 118.879 119.800 -0.094 0.000 2.137 105 Q HA -0.126 4.213 4.340 -0.000 0.000 0.198 105 Q C 0.668 176.444 176.000 -0.373 0.000 0.960 105 Q CA 1.172 56.782 55.803 -0.321 0.000 0.847 105 Q CB 0.259 28.663 28.738 -0.557 0.000 0.915 105 Q HN 0.267 nan 8.270 nan 0.000 0.448 106 Y N -1.987 118.334 120.300 0.036 0.000 2.527 106 Y HA 0.366 4.916 4.550 -0.000 0.000 0.247 106 Y C 1.645 177.566 175.900 0.036 0.000 1.138 106 Y CA -0.030 58.075 58.100 0.009 0.000 1.228 106 Y CB 0.476 38.907 38.460 -0.048 0.000 1.252 106 Y HN 0.166 nan 8.280 nan 0.000 0.531 107 G N -0.028 108.865 108.800 0.155 0.000 2.501 107 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.220 107 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.220 107 G C 1.511 176.469 174.900 0.097 0.000 1.114 107 G CA 1.797 46.968 45.100 0.118 0.000 0.757 107 G HN 0.420 nan 8.290 nan 0.000 0.559 108 T N -2.992 111.617 114.554 0.092 0.000 3.054 108 T HA 0.180 4.530 4.350 -0.000 0.000 0.255 108 T C 0.663 175.416 174.700 0.088 0.000 1.035 108 T CA -0.389 61.754 62.100 0.071 0.000 0.941 108 T CB -0.115 68.781 68.868 0.047 0.000 1.026 108 T HN 0.240 nan 8.240 nan 0.000 0.533 109 N N 2.253 121.031 118.700 0.130 0.000 2.482 109 N HA 0.060 4.799 4.740 -0.000 0.000 0.242 109 N C -0.464 175.157 175.510 0.185 0.000 1.100 109 N CA -0.162 52.976 53.050 0.147 0.000 0.946 109 N CB 0.589 39.178 38.487 0.170 0.000 1.227 109 N HN 0.533 nan 8.380 nan 0.000 0.508 110 E N 3.932 124.203 120.200 0.119 0.000 2.290 110 E HA 0.016 4.366 4.350 -0.000 0.000 0.277 110 E C -1.289 175.391 176.600 0.134 0.000 1.035 110 E CA -0.432 56.016 56.400 0.080 0.000 0.873 110 E CB 0.437 30.151 29.700 0.024 0.000 1.029 110 E HN 0.528 nan 8.360 nan 0.000 0.419 111 Y N 1.009 121.302 120.300 -0.012 0.000 2.477 111 Y HA 0.538 5.087 4.550 -0.000 0.000 0.347 111 Y C -0.596 175.294 175.900 -0.017 0.000 0.981 111 Y CA -1.373 56.709 58.100 -0.029 0.000 1.033 111 Y CB 1.058 39.485 38.460 -0.056 0.000 1.245 111 Y HN 0.191 nan 8.280 nan 0.000 0.455 112 S N 2.803 118.525 115.700 0.036 0.000 2.584 112 S HA 0.378 4.848 4.470 -0.000 0.000 0.273 112 S C 0.980 175.596 174.600 0.027 0.000 1.311 112 S CA -0.288 57.901 58.200 -0.019 0.000 1.034 112 S CB 0.488 63.672 63.200 -0.026 0.000 0.939 112 S HN 0.841 nan 8.310 nan 0.000 0.513 113 I N -1.078 119.487 120.570 -0.009 0.000 4.433 113 I HA 0.493 4.663 4.170 -0.000 0.000 0.322 113 I C -0.382 175.703 176.117 -0.054 0.000 1.284 113 I CA 0.088 61.390 61.300 0.003 0.000 1.269 113 I CB 0.288 38.299 38.000 0.018 0.000 1.219 113 I HN 0.339 nan 8.210 nan 0.000 0.436 114 I N 1.011 121.559 120.570 -0.035 0.000 2.569 114 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 114 I C -0.781 175.326 176.117 -0.017 0.000 1.088 114 I CA -0.642 60.623 61.300 -0.058 0.000 1.047 114 I CB 2.096 40.052 38.000 -0.073 0.000 1.237 114 I HN 0.046 nan 8.210 nan 0.000 0.421 115 S N 2.159 117.718 115.700 -0.236 0.000 2.537 115 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 115 S C 0.079 174.240 174.600 -0.732 0.000 1.142 115 S CA -0.223 57.699 58.200 -0.463 0.000 0.870 115 S CB 1.846 64.884 63.200 -0.271 0.000 1.112 115 S HN 0.753 nan 8.310 nan 0.000 0.466 116 S N 3.367 118.402 115.700 -1.108 0.000 2.578 116 S HA 0.340 4.810 4.470 -0.000 0.000 0.231 116 S C 0.506 174.795 174.600 -0.518 0.000 0.994 116 S CA -0.453 57.253 58.200 -0.824 0.000 0.956 116 S CB -0.164 62.396 63.200 -1.067 0.000 0.870 116 S HN 0.615 nan 8.310 nan 0.000 0.494 117 M N 2.717 122.060 119.600 -0.428 0.000 2.245 117 M HA 0.264 4.744 4.480 -0.000 0.000 0.335 117 M C 0.254 176.428 176.300 -0.211 0.000 1.155 117 M CA 0.890 56.032 55.300 -0.264 0.000 1.055 117 M CB -0.130 32.349 32.600 -0.201 0.000 1.670 117 M HN 0.252 nan 8.290 nan 0.000 0.447 118 K N 2.341 122.643 120.400 -0.163 0.000 2.316 118 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 118 K C -0.838 175.602 176.600 -0.267 0.000 0.934 118 K CA -0.748 55.406 56.287 -0.223 0.000 0.802 118 K CB 1.676 34.029 32.500 -0.246 0.000 1.171 118 K HN 0.363 nan 8.250 nan 0.000 0.426 119 K N 2.707 122.912 120.400 -0.324 0.000 2.227 119 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 119 K C -0.650 175.687 176.600 -0.438 0.000 1.041 119 K CA -0.320 55.813 56.287 -0.257 0.000 0.905 119 K CB 0.645 33.054 32.500 -0.152 0.000 1.068 119 K HN 0.604 nan 8.250 nan 0.000 0.470 120 H N -0.983 118.060 119.070 -0.046 0.000 2.754 120 H HA 0.376 4.932 4.556 -0.000 0.000 0.352 120 H C 0.218 175.527 175.328 -0.031 0.000 1.213 120 H CA -0.585 55.440 56.048 -0.037 0.000 1.244 120 H CB 1.313 31.052 29.762 -0.039 0.000 1.843 120 H HN 0.444 nan 8.280 nan 0.000 0.587 121 S N -0.499 115.269 115.700 0.114 0.000 2.641 121 S HA 0.240 4.710 4.470 -0.000 0.000 0.261 121 S C 0.209 174.834 174.600 0.041 0.000 1.257 121 S CA 0.082 58.312 58.200 0.049 0.000 0.983 121 S CB -0.043 63.176 63.200 0.033 0.000 0.990 121 S HN 0.605 nan 8.310 nan 0.000 0.572 122 L N 0.518 121.753 121.223 0.020 0.000 4.892 122 L HA -0.266 4.074 4.340 -0.000 0.000 0.403 122 L C 0.809 177.684 176.870 0.009 0.000 0.913 122 L CA 0.876 55.722 54.840 0.011 0.000 1.653 122 L CB -2.750 39.313 42.059 0.007 0.000 1.780 122 L HN 0.993 nan 8.230 nan 0.000 0.597 123 S N -3.575 112.132 115.700 0.012 0.000 2.541 123 S HA -0.178 4.292 4.470 -0.000 0.000 0.262 123 S C 0.296 174.904 174.600 0.013 0.000 1.321 123 S CA 0.544 58.748 58.200 0.006 0.000 1.243 123 S CB -2.202 60.998 63.200 0.001 0.000 1.531 123 S HN 0.467 nan 8.310 nan 0.000 0.656 124 I N 2.761 123.350 120.570 0.032 0.000 2.496 124 I HA 0.591 4.761 4.170 -0.000 0.000 0.285 124 I C 1.186 177.361 176.117 0.098 0.000 1.080 124 I CA 0.656 61.983 61.300 0.046 0.000 1.404 124 I CB 0.921 38.941 38.000 0.032 0.000 1.403 124 I HN 0.458 nan 8.210 nan 0.000 0.539 125 G N 3.392 112.235 108.800 0.072 0.000 2.432 125 G HA2 0.596 4.555 3.960 -0.000 0.000 0.331 125 G HA3 0.596 4.555 3.960 -0.000 0.000 0.331 125 G C -1.242 173.718 174.900 0.100 0.000 1.170 125 G CA -0.350 44.800 45.100 0.082 0.000 0.943 125 G HN 0.500 nan 8.290 nan 0.000 0.483 126 S N -0.502 115.280 115.700 0.135 0.000 2.548 126 S HA 0.877 5.346 4.470 -0.000 0.000 0.276 126 S C 0.138 174.730 174.600 -0.013 0.000 1.129 126 S CA 0.565 58.800 58.200 0.058 0.000 0.931 126 S CB 1.237 64.459 63.200 0.036 0.000 1.068 126 S HN 2.231 nan 8.310 nan 0.000 0.480 127 G N 3.194 111.957 108.800 -0.062 0.000 2.278 127 G HA2 0.167 4.126 3.960 -0.000 0.000 0.265 127 G HA3 0.167 4.126 3.960 -0.000 0.000 0.265 127 G C -1.741 173.110 174.900 -0.082 0.000 1.329 127 G CA -0.183 44.830 45.100 -0.144 0.000 1.017 127 G HN 1.081 nan 8.290 nan 0.000 0.472 128 W N -0.051 121.158 121.300 -0.152 0.000 2.962 128 W HA 0.828 5.488 4.660 -0.000 0.000 0.341 128 W C -0.210 176.145 176.519 -0.273 0.000 1.155 128 W CA -0.649 56.494 57.345 -0.337 0.000 1.165 128 W CB 1.381 30.620 29.460 -0.368 0.000 1.435 128 W HN 1.574 nan 8.180 nan 0.000 0.546 129 S N 0.087 115.780 115.700 -0.011 0.000 2.537 129 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 129 S C -1.742 173.000 174.600 0.237 0.000 1.142 129 S CA -0.769 57.496 58.200 0.108 0.000 0.870 129 S CB 1.837 64.999 63.200 -0.063 0.000 1.112 129 S HN 0.460 nan 8.310 nan 0.000 0.466 130 V N 3.063 123.204 119.914 0.377 0.000 2.370 130 V HA 0.813 4.933 4.120 -0.000 0.000 0.279 130 V C 0.191 176.369 176.094 0.141 0.000 1.029 130 V CA -0.055 62.463 62.300 0.364 0.000 0.870 130 V CB 0.831 32.904 31.823 0.417 0.000 0.984 130 V HN 1.173 nan 8.190 nan 0.000 0.451 131 S N 5.408 121.154 115.700 0.077 0.000 2.661 131 S HA 0.888 5.358 4.470 -0.000 0.000 0.285 131 S C -1.173 173.333 174.600 -0.157 0.000 1.138 131 S CA -0.928 57.221 58.200 -0.086 0.000 0.855 131 S CB 1.957 65.108 63.200 -0.082 0.000 1.136 131 S HN 0.378 nan 8.310 nan 0.000 0.484 132 L N 0.741 121.698 121.223 -0.443 0.000 2.354 132 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 132 L C -0.452 176.212 176.870 -0.343 0.000 1.005 132 L CA -0.541 54.047 54.840 -0.419 0.000 0.819 132 L CB 2.145 43.846 42.059 -0.596 0.000 1.311 132 L HN 0.811 nan 8.230 nan 0.000 0.423 133 K N 1.749 122.084 120.400 -0.107 0.000 2.716 133 K HA 0.490 4.810 4.320 -0.000 0.000 0.249 133 K C 0.208 176.834 176.600 0.044 0.000 1.004 133 K CA 0.295 56.585 56.287 0.006 0.000 0.968 133 K CB 1.231 33.737 32.500 0.009 0.000 1.214 133 K HN 0.769 nan 8.250 nan 0.000 0.476 134 G N 3.630 112.491 108.800 0.102 0.000 2.622 134 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.307 134 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.307 134 G C 0.117 175.051 174.900 0.057 0.000 1.226 134 G CA 0.268 45.422 45.100 0.089 0.000 0.997 134 G HN 0.659 nan 8.290 nan 0.000 0.551 135 N N 2.707 121.423 118.700 0.027 0.000 2.376 135 N HA 0.179 4.919 4.740 -0.000 0.000 0.249 135 N C -0.272 175.223 175.510 -0.024 0.000 1.140 135 N CA -0.002 53.053 53.050 0.009 0.000 0.870 135 N CB -0.164 38.318 38.487 -0.008 0.000 1.124 135 N HN 0.423 nan 8.380 nan 0.000 0.505 136 N N 0.843 119.537 118.700 -0.010 0.000 2.430 136 N HA 0.246 4.986 4.740 -0.000 0.000 0.292 136 N C -0.783 174.760 175.510 0.055 0.000 1.051 136 N CA -0.473 52.569 53.050 -0.013 0.000 0.917 136 N CB 2.388 40.869 38.487 -0.010 0.000 1.164 136 N HN 0.072 nan 8.380 nan 0.000 0.484 137 L N 2.861 124.180 121.223 0.159 0.000 2.322 137 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 137 L C -1.074 175.911 176.870 0.192 0.000 1.014 137 L CA -0.382 54.574 54.840 0.193 0.000 0.815 137 L CB 0.821 43.056 42.059 0.294 0.000 1.247 137 L HN 0.453 nan 8.230 nan 0.000 0.421 138 I N 4.904 125.568 120.570 0.157 0.000 2.466 138 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 138 I C -1.336 174.936 176.117 0.259 0.000 1.026 138 I CA -0.428 60.973 61.300 0.168 0.000 1.078 138 I CB 1.812 39.862 38.000 0.084 0.000 1.249 138 I HN 0.660 nan 8.210 nan 0.000 0.429 139 W N 6.792 128.130 121.300 0.065 0.000 2.429 139 W HA 0.546 5.206 4.660 -0.000 0.000 0.314 139 W C -1.380 175.195 176.519 0.092 0.000 1.062 139 W CA -0.370 57.026 57.345 0.085 0.000 1.211 139 W CB 1.922 31.406 29.460 0.040 0.000 1.305 139 W HN 0.396 nan 8.180 nan 0.000 0.476 140 T N 6.570 120.833 114.554 -0.486 0.000 2.841 140 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 140 T C -1.210 173.126 174.700 -0.606 0.000 1.000 140 T CA -0.580 61.278 62.100 -0.405 0.000 0.977 140 T CB 1.996 70.751 68.868 -0.188 0.000 0.979 140 T HN 0.338 nan 8.240 nan 0.000 0.446 141 L N 3.196 124.218 121.223 -0.336 0.000 2.381 141 L HA 0.616 4.955 4.340 -0.000 0.000 0.274 141 L C -0.945 175.892 176.870 -0.054 0.000 0.988 141 L CA -0.327 54.425 54.840 -0.147 0.000 0.824 141 L CB 1.317 43.380 42.059 0.007 0.000 1.263 141 L HN 0.510 nan 8.230 nan 0.000 0.410 142 K N 3.050 123.431 120.400 -0.031 0.000 2.443 142 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 142 K C -1.362 175.221 176.600 -0.029 0.000 0.933 142 K CA -0.879 55.390 56.287 -0.029 0.000 0.792 142 K CB 2.120 34.596 32.500 -0.040 0.000 1.185 142 K HN 0.693 nan 8.250 nan 0.000 0.425 143 D N 0.239 120.616 120.400 -0.038 0.000 2.466 143 D HA 0.023 4.663 4.640 -0.000 0.000 0.262 143 D C 0.827 177.058 176.300 -0.115 0.000 1.177 143 D CA -0.569 53.386 54.000 -0.075 0.000 1.035 143 D CB 0.952 41.713 40.800 -0.065 0.000 1.105 143 D HN 0.357 nan 8.370 nan 0.000 0.551 144 S N -1.519 114.073 115.700 -0.180 0.000 2.607 144 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 144 S C 1.391 175.883 174.600 -0.181 0.000 0.969 144 S CA 0.285 58.318 58.200 -0.277 0.000 0.927 144 S CB -0.432 62.564 63.200 -0.339 0.000 0.772 144 S HN 0.646 nan 8.310 nan 0.000 0.533 145 A N 0.179 122.936 122.820 -0.106 0.000 2.430 145 A HA 0.683 5.003 4.320 -0.000 0.000 0.243 145 A C 1.500 179.058 177.584 -0.042 0.000 1.254 145 A CA 0.179 52.178 52.037 -0.063 0.000 0.914 145 A CB -0.495 18.480 19.000 -0.041 0.000 0.998 145 A HN 1.390 nan 8.150 nan 0.000 0.515 146 G N -0.623 108.150 108.800 -0.044 0.000 2.176 146 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.232 146 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.232 146 G C -0.187 174.703 174.900 -0.017 0.000 0.986 146 G CA 0.072 45.157 45.100 -0.025 0.000 0.643 146 G HN 0.391 nan 8.290 nan 0.000 0.522 147 E N -0.008 120.181 120.200 -0.018 0.000 2.366 147 E HA 0.562 4.912 4.350 -0.000 0.000 0.266 147 E C 0.040 176.635 176.600 -0.009 0.000 1.051 147 E CA -0.213 56.182 56.400 -0.007 0.000 0.884 147 E CB 2.076 31.776 29.700 0.000 0.000 1.006 147 E HN 0.274 nan 8.360 nan 0.000 0.417 148 V N 3.980 123.891 119.914 -0.004 0.000 2.638 148 V HA 0.412 4.531 4.120 -0.000 0.000 0.306 148 V C -0.214 175.881 176.094 0.002 0.000 1.052 148 V CA -0.888 61.406 62.300 -0.009 0.000 0.885 148 V CB 1.986 33.801 31.823 -0.014 0.000 0.999 148 V HN 0.464 nan 8.190 nan 0.000 0.424 149 R N 3.396 123.897 120.500 0.002 0.000 2.740 149 R HA 0.765 5.105 4.340 -0.000 0.000 0.282 149 R C -1.042 175.268 176.300 0.016 0.000 0.969 149 R CA -0.723 55.391 56.100 0.024 0.000 0.918 149 R CB 2.430 32.762 30.300 0.053 0.000 1.175 149 R HN 0.762 nan 8.270 nan 0.000 0.464 150 Q N 1.326 121.154 119.800 0.047 0.000 2.418 150 Q HA 0.547 4.887 4.340 -0.000 0.000 0.282 150 Q C -0.905 175.163 176.000 0.114 0.000 1.044 150 Q CA -0.750 55.090 55.803 0.062 0.000 0.813 150 Q CB 3.202 31.961 28.738 0.034 0.000 1.428 150 Q HN 0.461 nan 8.270 nan 0.000 0.402 151 I N 1.123 121.798 120.570 0.174 0.000 2.436 151 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 151 I C -0.615 175.591 176.117 0.149 0.000 1.010 151 I CA -0.466 60.926 61.300 0.153 0.000 1.098 151 I CB 2.202 40.299 38.000 0.162 0.000 1.266 151 I HN 0.412 nan 8.210 nan 0.000 0.434 152 T N 6.449 121.073 114.554 0.116 0.000 2.772 152 T HA 0.359 4.709 4.350 -0.000 0.000 0.288 152 T C -0.746 174.041 174.700 0.146 0.000 0.994 152 T CA -0.288 61.878 62.100 0.111 0.000 0.951 152 T CB 0.533 69.437 68.868 0.059 0.000 0.933 152 T HN 0.269 nan 8.240 nan 0.000 0.447 153 F N 4.229 124.189 119.950 0.016 0.000 2.404 153 F HA 0.566 5.093 4.527 -0.000 0.000 0.354 153 F C 0.086 175.899 175.800 0.021 0.000 1.122 153 F CA -1.345 56.657 58.000 0.002 0.000 1.080 153 F CB 0.713 39.700 39.000 -0.021 0.000 1.131 153 F HN 0.352 nan 8.300 nan 0.000 0.471 154 R N 4.604 124.674 120.500 -0.717 0.000 2.207 154 R HA 0.173 4.513 4.340 -0.000 0.000 0.334 154 R C -0.616 175.084 176.300 -1.000 0.000 1.013 154 R CA -0.808 54.925 56.100 -0.612 0.000 0.858 154 R CB 0.637 30.763 30.300 -0.290 0.000 1.094 154 R HN 0.637 nan 8.270 nan 0.000 0.457 155 D N 2.205 122.181 120.400 -0.706 0.000 2.361 155 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 155 D C 0.037 176.224 176.300 -0.188 0.000 1.200 155 D CA -0.155 53.601 54.000 -0.407 0.000 0.915 155 D CB 0.808 41.581 40.800 -0.045 0.000 1.170 155 D HN 0.255 nan 8.370 nan 0.000 0.444 156 L N 3.186 124.388 121.223 -0.035 0.000 2.485 156 L HA 0.097 4.437 4.340 -0.000 0.000 0.275 156 L C -0.995 175.832 176.870 -0.072 0.000 1.207 156 L CA -1.035 53.787 54.840 -0.030 0.000 0.855 156 L CB 0.346 42.391 42.059 -0.022 0.000 1.114 156 L HN 0.479 nan 8.230 nan 0.000 0.485 157 P HA -0.113 nan 4.420 nan 0.000 0.220 157 P C 0.161 177.213 177.300 -0.413 0.000 1.152 157 P CA 0.743 63.756 63.100 -0.145 0.000 0.812 157 P CB 0.089 31.776 31.700 -0.023 0.000 0.792 158 D N 0.921 120.998 120.400 -0.539 0.000 2.374 158 D HA 0.012 4.652 4.640 -0.000 0.000 0.240 158 D C 0.985 177.223 176.300 -0.103 0.000 1.229 158 D CA -0.091 53.525 54.000 -0.640 0.000 0.895 158 D CB 0.558 41.150 40.800 -0.346 0.000 1.046 158 D HN -0.222 nan 8.370 nan 0.000 0.498 159 K N 3.248 123.680 120.400 0.054 0.000 2.439 159 K HA -0.090 4.230 4.320 -0.000 0.000 0.197 159 K C 1.437 178.280 176.600 0.406 0.000 1.041 159 K CA 0.127 56.499 56.287 0.142 0.000 0.970 159 K CB -0.282 32.193 32.500 -0.042 0.000 0.773 159 K HN 0.480 nan 8.250 nan 0.000 0.479 160 F N 1.999 122.147 119.950 0.330 0.000 2.407 160 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 160 F C 0.996 176.887 175.800 0.152 0.000 1.097 160 F CA 1.019 59.208 58.000 0.316 0.000 1.422 160 F CB 0.275 39.421 39.000 0.244 0.000 1.067 160 F HN 0.020 nan 8.300 nan 0.000 0.539 161 N N 0.181 118.983 118.700 0.170 0.000 2.187 161 N HA 0.251 4.991 4.740 -0.000 0.000 0.212 161 N C 0.085 175.452 175.510 -0.238 0.000 1.152 161 N CA 0.446 53.486 53.050 -0.016 0.000 0.872 161 N CB 0.357 38.887 38.487 0.071 0.000 1.025 161 N HN 0.147 nan 8.380 nan 0.000 0.514 162 A N -0.215 122.500 122.820 -0.175 0.000 2.287 162 A HA 0.400 4.720 4.320 -0.000 0.000 0.273 162 A C 0.234 177.655 177.584 -0.271 0.000 1.091 162 A CA -0.195 51.692 52.037 -0.249 0.000 0.817 162 A CB 0.369 19.339 19.000 -0.051 0.000 1.069 162 A HN 0.160 nan 8.150 nan 0.000 0.492 163 Y N -0.107 120.285 120.300 0.154 0.000 2.503 163 Y HA 0.207 4.756 4.550 -0.000 0.000 0.278 163 Y C 0.765 176.749 175.900 0.140 0.000 1.111 163 Y CA 0.469 58.654 58.100 0.143 0.000 1.270 163 Y CB 0.082 38.630 38.460 0.148 0.000 1.063 163 Y HN 0.382 nan 8.280 nan 0.000 0.548 164 L N 0.184 121.557 121.223 0.250 0.000 3.047 164 L HA 0.560 4.900 4.340 -0.000 0.000 0.242 164 L C 0.367 177.294 176.870 0.095 0.000 1.315 164 L CA -0.261 54.679 54.840 0.167 0.000 1.042 164 L CB 0.128 42.279 42.059 0.154 0.000 1.420 164 L HN 0.023 nan 8.230 nan 0.000 0.517 165 A N 0.453 123.345 122.820 0.120 0.000 2.992 165 A HA 0.372 4.692 4.320 -0.000 0.000 0.263 165 A C 0.662 178.403 177.584 0.261 0.000 0.928 165 A CA -0.250 51.871 52.037 0.140 0.000 1.061 165 A CB -0.018 19.083 19.000 0.169 0.000 1.173 165 A HN 0.463 nan 8.150 nan 0.000 0.482 166 N N -0.400 118.379 118.700 0.132 0.000 2.979 166 N HA -0.140 4.600 4.740 -0.000 0.000 0.234 166 N C -0.323 175.269 175.510 0.137 0.000 0.938 166 N CA 1.634 54.694 53.050 0.017 0.000 0.961 166 N CB -1.287 37.096 38.487 -0.174 0.000 1.089 166 N HN 0.709 nan 8.380 nan 0.000 0.576 167 K N -0.476 120.070 120.400 0.243 0.000 2.110 167 K HA 0.242 4.561 4.320 -0.000 0.000 0.263 167 K C -0.320 176.443 176.600 0.272 0.000 0.975 167 K CA -0.575 55.891 56.287 0.299 0.000 0.895 167 K CB 0.608 33.263 32.500 0.258 0.000 1.060 167 K HN 0.083 nan 8.250 nan 0.000 0.448 168 W N 2.638 124.156 121.300 0.364 0.000 2.322 168 W HA 0.104 4.763 4.660 -0.000 0.000 0.328 168 W C 0.305 177.207 176.519 0.638 0.000 1.395 168 W CA -0.359 57.248 57.345 0.437 0.000 1.267 168 W CB 0.448 30.063 29.460 0.258 0.000 1.259 168 W HN 0.213 nan 8.180 nan 0.000 0.560 169 V N 2.261 122.673 119.914 0.831 0.000 2.962 169 V HA 0.573 4.693 4.120 -0.000 0.000 0.313 169 V C -1.272 174.983 176.094 0.267 0.000 1.099 169 V CA -1.508 61.121 62.300 0.547 0.000 0.971 169 V CB 1.932 33.940 31.823 0.307 0.000 1.028 169 V HN 0.278 nan 8.190 nan 0.000 0.430 170 F N 4.624 124.290 119.950 -0.473 0.000 2.391 170 F HA 0.734 5.260 4.527 -0.000 0.000 0.359 170 F C -0.321 175.006 175.800 -0.789 0.000 1.122 170 F CA -1.572 55.792 58.000 -1.059 0.000 1.120 170 F CB 0.859 38.950 39.000 -1.515 0.000 1.142 170 F HN 0.397 nan 8.300 nan 0.000 0.483 171 I N 5.099 124.873 120.570 -1.327 0.000 2.385 171 I HA 0.361 4.530 4.170 -0.000 0.000 0.294 171 I C -0.128 175.129 176.117 -1.435 0.000 0.988 171 I CA -0.363 60.176 61.300 -1.269 0.000 1.265 171 I CB 1.381 38.568 38.000 -1.356 0.000 1.388 171 I HN 0.503 nan 8.210 nan 0.000 0.480 172 T N 6.850 120.837 114.554 -0.944 0.000 2.928 172 T HA 0.639 4.989 4.350 -0.000 0.000 0.296 172 T C -0.337 174.065 174.700 -0.496 0.000 1.000 172 T CA -0.305 61.366 62.100 -0.715 0.000 0.989 172 T CB 1.656 70.149 68.868 -0.625 0.000 1.005 172 T HN 0.236 nan 8.240 nan 0.000 0.442 173 I N 3.159 123.386 120.570 -0.571 0.000 2.411 173 I HA 0.386 4.555 4.170 -0.000 0.000 0.284 173 I C 0.624 176.329 176.117 -0.686 0.000 1.012 173 I CA -0.623 60.244 61.300 -0.721 0.000 1.119 173 I CB 1.859 39.097 38.000 -1.270 0.000 1.261 173 I HN 0.666 nan 8.210 nan 0.000 0.448 174 T N 2.153 116.425 114.554 -0.470 0.000 2.837 174 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 174 T C -0.301 174.156 174.700 -0.406 0.000 0.984 174 T CA -0.817 61.048 62.100 -0.391 0.000 1.049 174 T CB 0.932 69.677 68.868 -0.206 0.000 0.947 174 T HN 0.486 nan 8.240 nan 0.000 0.472 175 N N 3.092 121.526 118.700 -0.442 0.000 2.531 175 N HA 0.210 4.950 4.740 -0.000 0.000 0.268 175 N C -1.744 173.686 175.510 -0.133 0.000 1.023 175 N CA -0.546 52.313 53.050 -0.318 0.000 0.896 175 N CB 1.958 40.089 38.487 -0.592 0.000 1.233 175 N HN 0.745 nan 8.380 nan 0.000 0.512 176 D N 1.882 122.253 120.400 -0.049 0.000 2.454 176 D HA 0.189 4.829 4.640 -0.000 0.000 0.225 176 D C 0.950 177.280 176.300 0.050 0.000 1.081 176 D CA -0.400 53.605 54.000 0.010 0.000 0.864 176 D CB 0.756 41.556 40.800 0.000 0.000 1.040 176 D HN 0.160 nan 8.370 nan 0.000 0.517 177 R N 2.972 123.528 120.500 0.092 0.000 2.328 177 R HA 0.031 4.371 4.340 -0.000 0.000 0.207 177 R C 1.046 177.400 176.300 0.089 0.000 1.056 177 R CA 0.409 56.578 56.100 0.115 0.000 1.016 177 R CB -0.013 30.385 30.300 0.162 0.000 0.872 177 R HN 0.577 nan 8.270 nan 0.000 0.471 178 L N -0.167 121.096 121.223 0.068 0.000 2.607 178 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 178 L C 1.220 178.112 176.870 0.038 0.000 1.123 178 L CA 0.163 55.034 54.840 0.052 0.000 0.890 178 L CB 0.035 42.121 42.059 0.044 0.000 1.103 178 L HN 0.155 nan 8.230 nan 0.000 0.468 179 S N -2.892 112.828 115.700 0.035 0.000 5.007 179 S HA 0.326 4.796 4.470 -0.000 0.000 0.151 179 S C 0.196 174.809 174.600 0.022 0.000 1.182 179 S CA -0.396 57.818 58.200 0.023 0.000 1.145 179 S CB 1.058 64.266 63.200 0.012 0.000 2.073 179 S HN 0.018 nan 8.310 nan 0.000 0.745 180 S N 0.479 116.183 115.700 0.008 0.000 2.667 180 S HA 0.891 5.361 4.470 -0.000 0.000 0.292 180 S C -0.664 173.926 174.600 -0.016 0.000 1.126 180 S CA -0.296 57.905 58.200 0.002 0.000 0.881 180 S CB 1.642 64.832 63.200 -0.017 0.000 1.132 180 S HN 1.035 nan 8.310 nan 0.000 0.492 181 A N 1.952 124.768 122.820 -0.006 0.000 2.310 181 A HA 0.715 5.034 4.320 -0.000 0.000 0.299 181 A C -0.413 177.095 177.584 -0.126 0.000 1.147 181 A CA -0.601 51.402 52.037 -0.057 0.000 0.818 181 A CB 0.146 19.193 19.000 0.078 0.000 1.096 181 A HN 0.716 nan 8.150 nan 0.000 0.495 182 N N 0.852 119.419 118.700 -0.223 0.000 2.249 182 N HA 0.444 5.183 4.740 -0.000 0.000 0.296 182 N C -1.791 173.458 175.510 -0.434 0.000 1.051 182 N CA -0.472 52.389 53.050 -0.314 0.000 0.815 182 N CB 2.246 40.566 38.487 -0.278 0.000 1.487 182 N HN 0.548 nan 8.380 nan 0.000 0.475 183 L N 2.564 123.462 121.223 -0.542 0.000 2.313 183 L HA 0.541 4.881 4.340 -0.000 0.000 0.283 183 L C -1.622 174.818 176.870 -0.715 0.000 1.013 183 L CA -0.370 54.156 54.840 -0.524 0.000 0.816 183 L CB 0.415 42.241 42.059 -0.389 0.000 1.236 183 L HN 0.391 nan 8.230 nan 0.000 0.419 184 Y N 5.144 125.149 120.300 -0.493 0.000 2.429 184 Y HA 0.693 5.243 4.550 -0.000 0.000 0.342 184 Y C -0.255 175.262 175.900 -0.638 0.000 1.004 184 Y CA -0.706 57.092 58.100 -0.504 0.000 1.075 184 Y CB 1.821 40.016 38.460 -0.443 0.000 1.214 184 Y HN 0.399 nan 8.280 nan 0.000 0.455 185 I N 2.627 122.877 120.570 -0.533 0.000 2.466 185 I HA 0.271 4.440 4.170 -0.000 0.000 0.289 185 I C -0.651 175.107 176.117 -0.599 0.000 1.026 185 I CA -1.045 59.848 61.300 -0.679 0.000 1.078 185 I CB 1.620 39.036 38.000 -0.973 0.000 1.249 185 I HN 0.663 nan 8.210 nan 0.000 0.429 186 N N 4.638 122.936 118.700 -0.671 0.000 2.727 186 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 186 N C 0.936 175.982 175.510 -0.773 0.000 1.048 186 N CA 1.449 53.910 53.050 -0.982 0.000 0.714 186 N CB -0.956 37.295 38.487 -0.393 0.000 0.959 186 N HN 1.196 nan 8.380 nan 0.000 0.544 187 G N -3.107 105.356 108.800 -0.561 0.000 2.184 187 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 187 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 187 G C 0.040 174.909 174.900 -0.051 0.000 0.975 187 G CA 0.484 45.452 45.100 -0.221 0.000 0.642 187 G HN 0.537 nan 8.290 nan 0.000 0.536 188 V N 1.299 121.161 119.914 -0.088 0.000 2.435 188 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 188 V C 0.597 176.632 176.094 -0.098 0.000 1.030 188 V CA -0.864 61.417 62.300 -0.031 0.000 0.881 188 V CB 1.707 33.488 31.823 -0.070 0.000 0.983 188 V HN 0.457 nan 8.190 nan 0.000 0.445 189 L N 6.192 127.339 121.223 -0.126 0.000 2.534 189 L HA 0.170 4.509 4.340 -0.000 0.000 0.271 189 L C 0.786 177.430 176.870 -0.377 0.000 1.178 189 L CA 1.041 55.582 54.840 -0.498 0.000 0.907 189 L CB 0.480 42.292 42.059 -0.411 0.000 1.164 189 L HN 0.606 nan 8.230 nan 0.000 0.482 190 M N 3.894 123.215 119.600 -0.466 0.000 2.331 190 M HA 0.467 4.947 4.480 -0.000 0.000 0.266 190 M C 0.614 176.812 176.300 -0.170 0.000 1.055 190 M CA 0.301 55.406 55.300 -0.326 0.000 1.048 190 M CB -0.064 32.141 32.600 -0.658 0.000 1.460 190 M HN 0.676 nan 8.290 nan 0.000 0.519 191 G N -0.566 108.090 108.800 -0.240 0.000 2.411 191 G HA2 0.441 4.400 3.960 -0.000 0.000 0.295 191 G HA3 0.441 4.400 3.960 -0.000 0.000 0.295 191 G C -1.777 173.016 174.900 -0.179 0.000 1.542 191 G CA -0.347 44.678 45.100 -0.124 0.000 0.814 191 G HN -0.008 nan 8.290 nan 0.000 0.557 192 S N -1.328 114.313 115.700 -0.097 0.000 2.579 192 S HA 0.942 5.412 4.470 -0.000 0.000 0.272 192 S C -0.845 173.742 174.600 -0.022 0.000 1.141 192 S CA 0.301 58.446 58.200 -0.091 0.000 0.843 192 S CB 1.699 64.837 63.200 -0.103 0.000 1.122 192 S HN 2.247 nan 8.310 nan 0.000 0.468 193 A N 2.340 125.161 122.820 0.001 0.000 2.488 193 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 193 A C -0.662 176.942 177.584 0.032 0.000 1.044 193 A CA -0.687 51.370 52.037 0.033 0.000 0.693 193 A CB 1.188 20.232 19.000 0.074 0.000 1.272 193 A HN 0.886 nan 8.150 nan 0.000 0.402 194 E N 1.638 121.855 120.200 0.028 0.000 2.373 194 E HA 0.398 4.747 4.350 -0.000 0.000 0.267 194 E C -0.025 176.602 176.600 0.046 0.000 1.032 194 E CA -0.098 56.320 56.400 0.030 0.000 0.889 194 E CB 0.413 30.127 29.700 0.023 0.000 0.984 194 E HN 0.800 nan 8.360 nan 0.000 0.425 195 I N 0.177 120.779 120.570 0.053 0.000 3.813 195 I HA 0.192 4.362 4.170 -0.000 0.000 0.323 195 I C 0.032 176.190 176.117 0.069 0.000 1.536 195 I CA -0.757 60.585 61.300 0.071 0.000 1.083 195 I CB 0.534 38.594 38.000 0.099 0.000 1.265 195 I HN 0.395 nan 8.210 nan 0.000 0.507 196 T N -1.515 113.072 114.554 0.056 0.000 2.860 196 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 196 T C 1.289 176.023 174.700 0.057 0.000 1.045 196 T CA 0.415 62.549 62.100 0.057 0.000 1.071 196 T CB 1.254 70.149 68.868 0.044 0.000 0.985 196 T HN 0.899 nan 8.240 nan 0.000 0.537 197 G N 0.740 109.578 108.800 0.064 0.000 2.159 197 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 197 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 197 G C 0.044 174.982 174.900 0.064 0.000 0.977 197 G CA 0.142 45.278 45.100 0.060 0.000 0.652 197 G HN 0.854 nan 8.290 nan 0.000 0.531 198 L N 0.523 121.789 121.223 0.072 0.000 2.452 198 L HA 0.542 4.881 4.340 -0.000 0.000 0.267 198 L C 1.663 178.573 176.870 0.067 0.000 1.188 198 L CA 0.143 55.017 54.840 0.057 0.000 0.821 198 L CB 0.494 42.587 42.059 0.056 0.000 1.102 198 L HN 0.241 nan 8.230 nan 0.000 0.470 199 G N 0.469 109.283 108.800 0.023 0.000 2.510 199 G HA2 0.500 4.460 3.960 -0.000 0.000 0.280 199 G HA3 0.500 4.460 3.960 -0.000 0.000 0.280 199 G C -0.451 174.348 174.900 -0.168 0.000 1.386 199 G CA -0.324 44.785 45.100 0.014 0.000 1.047 199 G HN 0.802 nan 8.290 nan 0.000 0.527 200 A N -0.724 121.912 122.820 -0.307 0.000 2.524 200 A HA 0.387 4.706 4.320 -0.000 0.000 0.250 200 A C 0.230 177.576 177.584 -0.396 0.000 1.078 200 A CA 0.067 51.690 52.037 -0.690 0.000 0.761 200 A CB -0.328 18.384 19.000 -0.479 0.000 1.012 200 A HN 0.450 nan 8.150 nan 0.000 0.500 201 I N 3.574 123.917 120.570 -0.378 0.000 2.301 201 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 201 I C 0.406 176.425 176.117 -0.164 0.000 1.046 201 I CA 0.118 61.301 61.300 -0.195 0.000 1.282 201 I CB 0.658 38.600 38.000 -0.095 0.000 1.409 201 I HN 0.624 nan 8.210 nan 0.000 0.484 202 R N 7.122 127.544 120.500 -0.131 0.000 2.287 202 R HA 0.255 4.595 4.340 -0.000 0.000 0.316 202 R C -0.267 176.082 176.300 0.082 0.000 1.050 202 R CA -0.497 55.578 56.100 -0.042 0.000 0.983 202 R CB 1.164 31.404 30.300 -0.100 0.000 1.140 202 R HN 0.651 nan 8.270 nan 0.000 0.528 203 E N 1.524 121.742 120.200 0.030 0.000 2.284 203 E HA 0.215 4.565 4.350 -0.000 0.000 0.255 203 E C -0.713 175.853 176.600 -0.058 0.000 1.052 203 E CA -0.912 55.467 56.400 -0.035 0.000 0.904 203 E CB 0.904 30.519 29.700 -0.142 0.000 1.217 203 E HN 0.156 nan 8.360 nan 0.000 0.438 204 D N 0.321 120.636 120.400 -0.142 0.000 2.400 204 D HA -0.093 4.547 4.640 -0.000 0.000 0.238 204 D C 0.542 176.748 176.300 -0.156 0.000 1.157 204 D CA 0.166 54.075 54.000 -0.152 0.000 0.889 204 D CB 0.689 41.372 40.800 -0.194 0.000 1.199 204 D HN 0.587 nan 8.370 nan 0.000 0.436 205 N N 2.601 121.200 118.700 -0.168 0.000 2.494 205 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 205 N C -0.474 174.823 175.510 -0.355 0.000 1.076 205 N CA 0.315 53.208 53.050 -0.261 0.000 0.908 205 N CB 0.215 38.519 38.487 -0.306 0.000 0.967 205 N HN 0.318 nan 8.380 nan 0.000 0.449 206 N N 0.510 119.053 118.700 -0.263 0.000 2.417 206 N HA 0.354 5.093 4.740 -0.000 0.000 0.300 206 N C -0.760 174.651 175.510 -0.165 0.000 1.102 206 N CA -0.361 52.570 53.050 -0.197 0.000 0.886 206 N CB 2.012 40.437 38.487 -0.104 0.000 1.203 206 N HN 0.034 nan 8.380 nan 0.000 0.496 207 I N 0.989 121.495 120.570 -0.106 0.000 2.339 207 I HA 0.211 4.380 4.170 -0.000 0.000 0.290 207 I C -0.019 176.021 176.117 -0.127 0.000 0.994 207 I CA -0.282 60.940 61.300 -0.130 0.000 1.191 207 I CB 1.391 39.407 38.000 0.026 0.000 1.343 207 I HN 0.179 nan 8.210 nan 0.000 0.458 208 T N 7.308 121.752 114.554 -0.184 0.000 2.779 208 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 208 T C -0.374 174.226 174.700 -0.166 0.000 0.987 208 T CA -0.441 61.573 62.100 -0.143 0.000 0.966 208 T CB 1.061 69.844 68.868 -0.141 0.000 0.933 208 T HN 0.125 nan 8.240 nan 0.000 0.442 209 L N 5.210 126.348 121.223 -0.142 0.000 2.264 209 L HA 0.593 4.932 4.340 -0.000 0.000 0.287 209 L C 0.085 176.905 176.870 -0.083 0.000 1.039 209 L CA 0.068 54.819 54.840 -0.148 0.000 0.829 209 L CB 0.280 42.241 42.059 -0.163 0.000 1.211 209 L HN 0.612 nan 8.230 nan 0.000 0.427 210 K N 2.877 123.233 120.400 -0.073 0.000 2.675 210 K HA 0.319 4.639 4.320 -0.000 0.000 0.280 210 K C -1.894 174.692 176.600 -0.024 0.000 0.993 210 K CA -0.925 55.331 56.287 -0.053 0.000 0.863 210 K CB 0.963 33.417 32.500 -0.077 0.000 1.438 210 K HN 0.144 nan 8.250 nan 0.000 0.389 211 L N 2.649 123.865 121.223 -0.012 0.000 2.433 211 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 211 L C -0.364 176.507 176.870 0.002 0.000 1.128 211 L CA 0.670 55.529 54.840 0.031 0.000 0.875 211 L CB 0.347 42.382 42.059 -0.040 0.000 1.171 211 L HN 0.602 nan 8.230 nan 0.000 0.463 212 D N 3.902 124.330 120.400 0.047 0.000 2.425 212 D HA 0.434 5.074 4.640 -0.000 0.000 0.240 212 D C -0.006 176.316 176.300 0.036 0.000 1.080 212 D CA -0.406 53.597 54.000 0.005 0.000 0.836 212 D CB 0.516 41.304 40.800 -0.021 0.000 1.125 212 D HN 0.422 nan 8.370 nan 0.000 0.525 213 R N 1.385 121.881 120.500 -0.007 0.000 3.644 213 R HA -0.154 4.186 4.340 -0.000 0.000 0.308 213 R C -0.587 175.704 176.300 -0.016 0.000 1.161 213 R CA 0.405 56.502 56.100 -0.004 0.000 0.819 213 R CB -2.504 27.809 30.300 0.021 0.000 1.363 213 R HN 0.489 nan 8.270 nan 0.000 0.479 214 C N 0.843 120.076 119.300 -0.111 0.000 2.325 214 C HA 0.327 4.787 4.460 -0.000 0.000 0.347 214 C C 1.501 176.306 174.990 -0.308 0.000 1.263 214 C CA -0.710 58.115 59.018 -0.323 0.000 1.806 214 C CB 0.370 27.716 27.740 -0.656 0.000 2.405 214 C HN 0.393 nan 8.230 nan 0.000 0.537 215 N N 3.144 121.664 118.700 -0.301 0.000 2.422 215 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 215 N C 0.015 175.255 175.510 -0.449 0.000 1.080 215 N CA 0.475 53.394 53.050 -0.219 0.000 0.893 215 N CB -0.176 38.325 38.487 0.023 0.000 0.973 215 N HN 0.770 nan 8.380 nan 0.000 0.456 216 N N 1.286 119.451 118.700 -0.892 0.000 2.469 216 N HA 0.130 4.870 4.740 -0.000 0.000 0.239 216 N C 0.295 175.493 175.510 -0.520 0.000 1.053 216 N CA -0.003 52.428 53.050 -1.033 0.000 0.937 216 N CB -0.170 37.432 38.487 -1.475 0.000 1.163 216 N HN 0.088 nan 8.380 nan 0.000 0.509 217 N N 2.432 120.951 118.700 -0.301 0.000 2.417 217 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 217 N C 0.110 175.536 175.510 -0.141 0.000 1.027 217 N CA 0.594 53.538 53.050 -0.176 0.000 0.891 217 N CB 0.124 38.557 38.487 -0.091 0.000 0.956 217 N HN 0.510 nan 8.380 nan 0.000 0.442 218 N N 0.653 119.257 118.700 -0.161 0.000 2.203 218 N HA -0.007 4.733 4.740 -0.000 0.000 0.207 218 N C -0.108 175.368 175.510 -0.055 0.000 1.130 218 N CA 0.047 53.068 53.050 -0.049 0.000 0.861 218 N CB 0.466 38.959 38.487 0.010 0.000 1.005 218 N HN 0.290 nan 8.380 nan 0.000 0.507 219 Q N 1.178 120.843 119.800 -0.225 0.000 2.392 219 Q HA 0.133 4.473 4.340 -0.000 0.000 0.262 219 Q C -1.037 174.884 176.000 -0.132 0.000 1.003 219 Q CA 0.059 55.683 55.803 -0.297 0.000 0.888 219 Q CB 0.299 28.752 28.738 -0.475 0.000 1.260 219 Q HN 0.294 nan 8.270 nan 0.000 0.435 220 Y N 0.293 120.512 120.300 -0.135 0.000 2.638 220 Y HA 0.728 5.277 4.550 -0.000 0.000 0.335 220 Y C -1.384 174.449 175.900 -0.111 0.000 1.155 220 Y CA -1.163 56.835 58.100 -0.169 0.000 1.046 220 Y CB 0.708 39.054 38.460 -0.188 0.000 1.303 220 Y HN 0.487 nan 8.280 nan 0.000 0.460 221 V N -1.452 118.490 119.914 0.046 0.000 3.159 221 V HA 0.930 5.050 4.120 -0.000 0.000 0.308 221 V C -1.051 175.097 176.094 0.089 0.000 1.190 221 V CA -0.873 61.473 62.300 0.076 0.000 1.037 221 V CB 1.741 33.614 31.823 0.082 0.000 1.060 221 V HN 0.978 nan 8.190 nan 0.000 0.437 222 S N 2.098 117.884 115.700 0.142 0.000 2.542 222 S HA 0.875 5.345 4.470 -0.000 0.000 0.293 222 S C -0.714 174.110 174.600 0.375 0.000 1.089 222 S CA -0.544 57.812 58.200 0.259 0.000 0.961 222 S CB 1.498 64.838 63.200 0.234 0.000 1.062 222 S HN 0.775 nan 8.310 nan 0.000 0.483 223 I N 1.891 122.764 120.570 0.505 0.000 2.569 223 I HA 0.473 4.642 4.170 -0.000 0.000 0.290 223 I C -1.269 175.177 176.117 0.548 0.000 1.088 223 I CA -0.493 61.138 61.300 0.551 0.000 1.047 223 I CB 2.209 40.380 38.000 0.285 0.000 1.237 223 I HN 0.455 nan 8.210 nan 0.000 0.421 224 D N 5.545 126.290 120.400 0.575 0.000 2.601 224 D HA 0.396 5.035 4.640 -0.000 0.000 0.230 224 D C -0.528 176.008 176.300 0.394 0.000 1.106 224 D CA -0.255 53.937 54.000 0.320 0.000 0.873 224 D CB 1.498 42.261 40.800 -0.062 0.000 1.515 224 D HN 0.283 nan 8.370 nan 0.000 0.468 225 K N 1.434 122.001 120.400 0.279 0.000 3.117 225 K HA -0.235 4.085 4.320 -0.000 0.000 0.269 225 K C -0.177 176.637 176.600 0.357 0.000 1.098 225 K CA 0.198 56.649 56.287 0.274 0.000 0.785 225 K CB -2.465 30.108 32.500 0.123 0.000 1.242 225 K HN 0.454 nan 8.250 nan 0.000 0.491 226 F N 1.550 121.651 119.950 0.253 0.000 2.578 226 F HA 0.151 4.678 4.527 -0.000 0.000 0.381 226 F C 0.829 176.746 175.800 0.195 0.000 1.069 226 F CA 0.386 58.535 58.000 0.249 0.000 1.231 226 F CB 0.424 39.525 39.000 0.169 0.000 1.086 226 F HN 0.195 nan 8.300 nan 0.000 0.564 227 R N 6.865 126.977 120.500 -0.646 0.000 2.626 227 R HA 0.643 4.983 4.340 -0.000 0.000 0.274 227 R C -1.927 174.007 176.300 -0.610 0.000 1.031 227 R CA -0.722 55.095 56.100 -0.472 0.000 0.898 227 R CB 1.437 31.623 30.300 -0.190 0.000 1.222 227 R HN 0.785 nan 8.270 nan 0.000 0.455 228 I N 3.801 124.072 120.570 -0.498 0.000 2.582 228 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 228 I C -1.126 174.768 176.117 -0.372 0.000 1.066 228 I CA -0.809 60.314 61.300 -0.295 0.000 1.053 228 I CB 1.878 39.822 38.000 -0.093 0.000 1.241 228 I HN 0.447 nan 8.210 nan 0.000 0.421 229 F N 3.342 123.293 119.950 0.002 0.000 2.492 229 F HA 0.287 4.814 4.527 -0.000 0.000 0.327 229 F C 1.044 176.885 175.800 0.069 0.000 1.079 229 F CA -0.932 57.083 58.000 0.024 0.000 0.967 229 F CB 1.246 40.241 39.000 -0.008 0.000 1.169 229 F HN 0.516 nan 8.300 nan 0.000 0.472 230 c N -0.396 118.350 118.600 0.243 0.000 2.559 230 c HA 0.427 4.997 4.570 -0.000 0.000 0.300 230 c C 0.287 174.491 174.090 0.191 0.000 1.288 230 c CA -0.644 55.801 56.329 0.193 0.000 1.699 230 c CB -1.931 40.655 42.510 0.126 0.000 1.819 230 c HN 0.767 nan 8.230 nan 0.000 0.600 231 K N 0.801 121.315 120.400 0.190 0.000 2.385 231 K HA 0.659 4.978 4.320 -0.000 0.000 0.248 231 K C -0.658 175.954 176.600 0.020 0.000 0.955 231 K CA -0.456 55.891 56.287 0.100 0.000 0.816 231 K CB 1.680 34.219 32.500 0.065 0.000 1.250 231 K HN 0.123 nan 8.250 nan 0.000 0.434 232 A N 5.052 127.858 122.820 -0.024 0.000 2.437 232 A HA 0.290 4.610 4.320 -0.000 0.000 0.303 232 A C -0.074 177.423 177.584 -0.146 0.000 1.324 232 A CA -0.539 51.435 52.037 -0.104 0.000 0.983 232 A CB -0.612 18.343 19.000 -0.076 0.000 1.142 232 A HN 0.683 nan 8.150 nan 0.000 0.541 233 L N 2.383 123.457 121.223 -0.248 0.000 2.483 233 L HA 0.053 4.392 4.340 -0.000 0.000 0.276 233 L C 0.813 177.531 176.870 -0.252 0.000 1.213 233 L CA -0.323 54.335 54.840 -0.303 0.000 0.843 233 L CB 0.083 41.854 42.059 -0.480 0.000 1.107 233 L HN 0.926 nan 8.230 nan 0.000 0.487 234 N N 2.399 120.971 118.700 -0.213 0.000 2.434 234 N HA 0.294 5.034 4.740 -0.000 0.000 0.266 234 N C -2.272 173.093 175.510 -0.243 0.000 1.223 234 N CA -1.818 51.130 53.050 -0.170 0.000 0.972 234 N CB 0.215 38.638 38.487 -0.106 0.000 1.207 234 N HN 0.156 nan 8.380 nan 0.000 0.525 235 P HA -0.107 nan 4.420 nan 0.000 0.218 235 P C 0.499 177.690 177.300 -0.182 0.000 1.148 235 P CA 1.591 64.554 63.100 -0.229 0.000 0.822 235 P CB 0.182 31.838 31.700 -0.073 0.000 0.784 236 K N -0.397 119.924 120.400 -0.131 0.000 2.167 236 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 236 K C 1.956 178.482 176.600 -0.124 0.000 1.052 236 K CA 1.032 57.258 56.287 -0.102 0.000 0.956 236 K CB -0.518 31.938 32.500 -0.073 0.000 0.735 236 K HN 0.200 nan 8.250 nan 0.000 0.451 237 E N 0.273 120.377 120.200 -0.160 0.000 2.110 237 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 237 E C 1.771 178.246 176.600 -0.209 0.000 0.988 237 E CA 1.048 57.337 56.400 -0.185 0.000 0.804 237 E CB -0.111 29.453 29.700 -0.228 0.000 0.745 237 E HN 0.224 nan 8.360 nan 0.000 0.458 238 I N 0.820 121.227 120.570 -0.270 0.000 2.252 238 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 238 I C 2.527 178.589 176.117 -0.091 0.000 1.102 238 I CA 1.018 62.158 61.300 -0.266 0.000 1.385 238 I CB -0.104 37.566 38.000 -0.549 0.000 1.064 238 I HN 0.058 nan 8.210 nan 0.000 0.414 239 E N 1.698 121.846 120.200 -0.086 0.000 2.077 239 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 239 E C 2.021 178.625 176.600 0.006 0.000 0.989 239 E CA 1.662 58.074 56.400 0.020 0.000 0.800 239 E CB -0.085 29.611 29.700 -0.007 0.000 0.746 239 E HN 0.169 nan 8.360 nan 0.000 0.452 240 K N -0.266 120.103 120.400 -0.051 0.000 2.097 240 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 240 K C 2.015 178.566 176.600 -0.081 0.000 1.050 240 K CA 1.112 57.356 56.287 -0.072 0.000 0.938 240 K CB -0.514 31.937 32.500 -0.081 0.000 0.718 240 K HN 0.265 nan 8.250 nan 0.000 0.442 241 L N 0.080 121.271 121.223 -0.054 0.000 2.017 241 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 241 L C 2.088 178.926 176.870 -0.052 0.000 1.073 241 L CA 1.746 56.567 54.840 -0.031 0.000 0.745 241 L CB -0.960 41.141 42.059 0.070 0.000 0.894 241 L HN 0.336 nan 8.230 nan 0.000 0.432 242 Y N 0.906 121.094 120.300 -0.187 0.000 2.070 242 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 242 Y C 2.753 178.568 175.900 -0.141 0.000 1.148 242 Y CA 2.393 60.256 58.100 -0.395 0.000 1.125 242 Y CB -1.310 37.062 38.460 -0.147 0.000 0.975 242 Y HN 0.456 nan 8.280 nan 0.000 0.492 243 T N -1.835 112.549 114.554 -0.284 0.000 3.007 243 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 243 T C 2.033 176.621 174.700 -0.187 0.000 1.107 243 T CA 1.217 63.127 62.100 -0.315 0.000 1.118 243 T CB -1.017 67.714 68.868 -0.228 0.000 0.889 243 T HN 0.478 nan 8.240 nan 0.000 0.506 244 S N 0.055 115.640 115.700 -0.193 0.000 2.481 244 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 244 S C 1.434 175.884 174.600 -0.251 0.000 0.996 244 S CA 0.057 58.107 58.200 -0.249 0.000 0.942 244 S CB -0.768 62.233 63.200 -0.331 0.000 0.768 244 S HN 0.630 nan 8.310 nan 0.000 0.520 245 Y N 1.118 121.382 120.300 -0.060 0.000 2.462 245 Y HA 0.463 5.013 4.550 -0.000 0.000 0.261 245 Y C 0.728 176.555 175.900 -0.122 0.000 1.146 245 Y CA -0.396 57.681 58.100 -0.040 0.000 1.283 245 Y CB 0.023 38.560 38.460 0.129 0.000 1.090 245 Y HN 0.193 nan 8.280 nan 0.000 0.526 246 L N 2.026 123.255 121.223 0.010 0.000 2.384 246 L HA 0.106 4.446 4.340 -0.000 0.000 0.258 246 L C 0.665 177.486 176.870 -0.081 0.000 1.266 246 L CA -0.493 54.317 54.840 -0.050 0.000 1.162 246 L CB -0.551 41.469 42.059 -0.066 0.000 1.375 246 L HN 0.123 nan 8.230 nan 0.000 0.420 247 S N 1.225 116.863 115.700 -0.103 0.000 2.544 247 S HA 0.034 4.504 4.470 -0.000 0.000 0.290 247 S C 1.111 175.634 174.600 -0.127 0.000 1.276 247 S CA -0.647 57.481 58.200 -0.121 0.000 1.075 247 S CB 0.544 63.660 63.200 -0.139 0.000 0.849 247 S HN 0.512 nan 8.310 nan 0.000 0.494 248 I N 1.715 122.207 120.570 -0.130 0.000 3.291 248 I HA 0.045 4.214 4.170 -0.000 0.000 0.279 248 I C 1.883 177.898 176.117 -0.171 0.000 1.294 248 I CA 0.665 61.891 61.300 -0.124 0.000 1.428 248 I CB -1.475 36.461 38.000 -0.106 0.000 1.070 248 I HN 0.804 nan 8.210 nan 0.000 0.478 249 T N -0.240 114.160 114.554 -0.256 0.000 2.588 249 T HA -0.022 4.328 4.350 -0.000 0.000 0.261 249 T C 0.532 174.915 174.700 -0.528 0.000 1.069 249 T CA 0.936 62.758 62.100 -0.464 0.000 1.172 249 T CB -0.861 67.615 68.868 -0.652 0.000 0.863 249 T HN 0.166 nan 8.240 nan 0.000 0.408 250 F N 1.285 121.156 119.950 -0.132 0.000 2.399 250 F HA 0.618 5.145 4.527 -0.000 0.000 0.328 250 F C 0.553 176.260 175.800 -0.156 0.000 1.084 250 F CA -1.962 55.947 58.000 -0.150 0.000 1.053 250 F CB 0.638 39.491 39.000 -0.244 0.000 1.209 250 F HN 0.080 nan 8.300 nan 0.000 0.502 251 L N 1.935 123.200 121.223 0.071 0.000 2.472 251 L HA 0.426 4.766 4.340 -0.000 0.000 0.260 251 L C 0.125 176.952 176.870 -0.072 0.000 1.209 251 L CA -0.434 54.377 54.840 -0.048 0.000 0.817 251 L CB 0.481 42.464 42.059 -0.127 0.000 1.106 251 L HN 0.536 nan 8.230 nan 0.000 0.479 252 R N -0.008 120.446 120.500 -0.077 0.000 2.740 252 R HA 0.278 4.618 4.340 -0.000 0.000 0.282 252 R C -1.120 175.158 176.300 -0.036 0.000 0.969 252 R CA -0.896 55.157 56.100 -0.077 0.000 0.918 252 R CB 1.850 32.089 30.300 -0.101 0.000 1.175 252 R HN 0.674 nan 8.270 nan 0.000 0.464 253 D N 0.826 121.228 120.400 0.003 0.000 2.414 253 D HA -0.076 4.563 4.640 -0.000 0.000 0.251 253 D C 0.741 177.123 176.300 0.137 0.000 1.252 253 D CA -0.465 53.588 54.000 0.088 0.000 0.999 253 D CB 0.309 41.257 40.800 0.247 0.000 1.093 253 D HN 0.399 nan 8.370 nan 0.000 0.515 254 F N -0.662 119.218 119.950 -0.117 0.000 2.250 254 F HA -0.003 4.524 4.527 -0.000 0.000 0.301 254 F C 1.240 176.893 175.800 -0.245 0.000 1.077 254 F CA 0.860 58.673 58.000 -0.312 0.000 1.348 254 F CB -0.143 38.396 39.000 -0.768 0.000 1.040 254 F HN 0.384 nan 8.300 nan 0.000 0.509 255 W N -0.251 121.119 121.300 0.118 0.000 3.256 255 W HA 0.337 4.997 4.660 -0.000 0.000 0.269 255 W C 1.804 178.305 176.519 -0.031 0.000 1.310 255 W CA 0.470 57.826 57.345 0.018 0.000 1.673 255 W CB -0.175 29.350 29.460 0.110 0.000 1.115 255 W HN 0.174 nan 8.180 nan 0.000 0.686 256 G N 0.286 108.978 108.800 -0.179 0.000 2.175 256 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 256 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 256 G C 0.164 174.934 174.900 -0.217 0.000 0.982 256 G CA -0.357 44.240 45.100 -0.838 0.000 0.641 256 G HN 0.169 nan 8.290 nan 0.000 0.527 257 N N 1.194 119.950 118.700 0.092 0.000 2.463 257 N HA 0.500 5.240 4.740 -0.000 0.000 0.270 257 N C -2.680 172.810 175.510 -0.034 0.000 1.205 257 N CA -1.410 51.701 53.050 0.101 0.000 0.974 257 N CB 0.860 39.504 38.487 0.261 0.000 1.197 257 N HN 0.026 nan 8.380 nan 0.000 0.504 258 P HA 0.049 nan 4.420 nan 0.000 0.268 258 P C -0.028 177.234 177.300 -0.065 0.000 1.204 258 P CA -0.328 62.602 63.100 -0.283 0.000 0.768 258 P CB 0.471 31.619 31.700 -0.920 0.000 0.842 259 L N 4.848 126.029 121.223 -0.070 0.000 2.456 259 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 259 L C 0.555 177.467 176.870 0.069 0.000 1.189 259 L CA 0.840 55.664 54.840 -0.026 0.000 0.846 259 L CB -0.014 41.907 42.059 -0.229 0.000 1.111 259 L HN 0.362 nan 8.230 nan 0.000 0.475 260 R N 3.060 123.689 120.500 0.214 0.000 2.795 260 R HA 0.384 4.723 4.340 -0.000 0.000 0.275 260 R C -1.374 174.988 176.300 0.103 0.000 0.981 260 R CA -0.981 55.217 56.100 0.163 0.000 0.917 260 R CB 1.161 31.602 30.300 0.234 0.000 1.202 260 R HN 0.356 nan 8.270 nan 0.000 0.469 261 Y N 1.215 121.617 120.300 0.171 0.000 2.326 261 Y HA -0.015 4.535 4.550 -0.000 0.000 0.333 261 Y C 0.601 176.571 175.900 0.116 0.000 1.240 261 Y CA 0.543 58.733 58.100 0.150 0.000 1.365 261 Y CB 0.524 39.042 38.460 0.095 0.000 1.289 261 Y HN 0.690 nan 8.280 nan 0.000 0.548 262 D N 0.022 120.600 120.400 0.297 0.000 2.870 262 D HA -0.171 4.469 4.640 -0.000 0.000 0.228 262 D C -0.739 175.605 176.300 0.074 0.000 1.147 262 D CA 1.080 55.169 54.000 0.148 0.000 0.757 262 D CB -1.705 39.156 40.800 0.102 0.000 1.091 262 D HN 0.450 nan 8.370 nan 0.000 0.429 263 T N 0.575 115.167 114.554 0.064 0.000 2.879 263 T HA 0.295 4.645 4.350 -0.000 0.000 0.290 263 T C 0.042 174.587 174.700 -0.257 0.000 0.993 263 T CA -0.746 61.278 62.100 -0.126 0.000 0.975 263 T CB 2.028 70.775 68.868 -0.202 0.000 0.981 263 T HN -0.054 nan 8.240 nan 0.000 0.439 264 E N 2.414 122.465 120.200 -0.248 0.000 2.376 264 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 264 E C -1.079 175.294 176.600 -0.378 0.000 1.009 264 E CA 0.129 56.396 56.400 -0.223 0.000 0.902 264 E CB 0.550 30.142 29.700 -0.180 0.000 0.972 264 E HN 0.509 nan 8.360 nan 0.000 0.439 265 Y N 1.219 121.534 120.300 0.025 0.000 2.462 265 Y HA 0.262 4.812 4.550 -0.000 0.000 0.346 265 Y C -0.686 175.156 175.900 -0.098 0.000 0.976 265 Y CA -0.984 57.149 58.100 0.055 0.000 1.044 265 Y CB 1.106 39.668 38.460 0.170 0.000 1.230 265 Y HN 0.405 nan 8.280 nan 0.000 0.455 266 Y N 2.594 123.057 120.300 0.271 0.000 2.308 266 Y HA 0.437 4.986 4.550 -0.000 0.000 0.329 266 Y C -0.516 175.398 175.900 0.023 0.000 1.111 266 Y CA -0.636 57.574 58.100 0.183 0.000 1.179 266 Y CB 0.607 39.158 38.460 0.153 0.000 1.201 266 Y HN 0.330 nan 8.280 nan 0.000 0.483 267 L N 4.639 125.915 121.223 0.089 0.000 2.307 267 L HA 0.493 4.833 4.340 -0.000 0.000 0.282 267 L C -0.472 176.505 176.870 0.178 0.000 1.051 267 L CA -0.455 54.326 54.840 -0.098 0.000 0.804 267 L CB 0.903 42.637 42.059 -0.541 0.000 1.197 267 L HN 0.493 nan 8.230 nan 0.000 0.431 268 I N 4.747 125.475 120.570 0.263 0.000 2.499 268 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 268 I C -2.366 173.862 176.117 0.184 0.000 1.048 268 I CA -1.887 59.567 61.300 0.256 0.000 1.062 268 I CB 2.566 40.706 38.000 0.233 0.000 1.238 268 I HN 0.399 nan 8.210 nan 0.000 0.426 269 P HA 0.079 nan 4.420 nan 0.000 0.276 269 P C 0.954 178.051 177.300 -0.338 0.000 1.243 269 P CA -0.079 62.679 63.100 -0.571 0.000 0.768 269 P CB 1.463 32.734 31.700 -0.714 0.000 0.856 270 V N 3.902 123.505 119.914 -0.518 0.000 2.324 270 V HA -0.290 3.829 4.120 -0.000 0.000 0.250 270 V C 2.431 178.421 176.094 -0.174 0.000 1.060 270 V CA 2.894 64.926 62.300 -0.447 0.000 1.042 270 V CB -1.509 29.967 31.823 -0.579 0.000 0.650 270 V HN 0.650 nan 8.190 nan 0.000 0.450 271 A N -0.278 122.402 122.820 -0.233 0.000 2.206 271 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 271 A C 1.235 178.756 177.584 -0.106 0.000 1.158 271 A CA 0.982 52.933 52.037 -0.142 0.000 0.761 271 A CB -0.123 18.783 19.000 -0.157 0.000 0.801 271 A HN 0.666 nan 8.150 nan 0.000 0.473 272 S N -0.603 115.024 115.700 -0.122 0.000 2.440 272 S HA 0.229 4.699 4.470 -0.000 0.000 0.142 272 S C 0.403 174.963 174.600 -0.068 0.000 1.578 272 S CA 0.128 58.280 58.200 -0.080 0.000 1.260 272 S CB 0.149 63.298 63.200 -0.085 0.000 1.407 272 S HN 0.557 nan 8.310 nan 0.000 0.392 273 S N 0.980 116.657 115.700 -0.040 0.000 2.555 273 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 273 S C 1.679 176.118 174.600 -0.268 0.000 0.978 273 S CA 0.621 58.774 58.200 -0.078 0.000 0.934 273 S CB -0.563 62.659 63.200 0.037 0.000 0.766 273 S HN 0.893 nan 8.310 nan 0.000 0.533 274 S N 0.644 116.237 115.700 -0.177 0.000 2.607 274 S HA 0.199 4.668 4.470 -0.000 0.000 0.224 274 S C 0.448 174.997 174.600 -0.086 0.000 0.969 274 S CA -0.347 57.762 58.200 -0.150 0.000 0.927 274 S CB -0.206 62.944 63.200 -0.084 0.000 0.772 274 S HN 0.280 nan 8.310 nan 0.000 0.533 275 K N 1.827 122.190 120.400 -0.061 0.000 2.156 275 K HA 0.533 4.853 4.320 -0.000 0.000 0.254 275 K C -1.066 175.546 176.600 0.020 0.000 0.950 275 K CA -0.518 55.764 56.287 -0.008 0.000 0.849 275 K CB 1.034 33.541 32.500 0.011 0.000 1.100 275 K HN 0.146 nan 8.250 nan 0.000 0.434 276 D N 0.505 120.930 120.400 0.041 0.000 2.340 276 D HA 0.351 4.991 4.640 -0.000 0.000 0.243 276 D C -0.520 175.833 176.300 0.088 0.000 0.988 276 D CA -0.636 53.407 54.000 0.073 0.000 0.959 276 D CB 2.028 42.861 40.800 0.054 0.000 1.226 276 D HN -0.012 nan 8.370 nan 0.000 0.509 277 V N 2.110 122.103 119.914 0.132 0.000 2.439 277 V HA 0.288 4.407 4.120 -0.000 0.000 0.282 277 V C 0.128 176.207 176.094 -0.025 0.000 1.039 277 V CA -0.556 61.805 62.300 0.101 0.000 0.913 277 V CB 1.378 33.349 31.823 0.247 0.000 0.983 277 V HN 0.335 nan 8.190 nan 0.000 0.460 278 Q N 2.644 122.291 119.800 -0.255 0.000 2.416 278 Q HA 0.659 4.999 4.340 -0.000 0.000 0.279 278 Q C -1.133 174.601 176.000 -0.444 0.000 1.101 278 Q CA -0.921 54.642 55.803 -0.401 0.000 0.830 278 Q CB 2.871 31.223 28.738 -0.643 0.000 1.402 278 Q HN 0.593 nan 8.270 nan 0.000 0.445 279 L N 0.961 121.984 121.223 -0.334 0.000 2.341 279 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 279 L C 0.967 177.745 176.870 -0.153 0.000 1.005 279 L CA -0.062 54.610 54.840 -0.280 0.000 0.818 279 L CB 1.408 43.193 42.059 -0.457 0.000 1.259 279 L HN 0.669 nan 8.230 nan 0.000 0.418 280 K N 3.538 123.855 120.400 -0.139 0.000 2.025 280 K HA 0.070 4.390 4.320 -0.000 0.000 0.207 280 K C -0.179 176.344 176.600 -0.128 0.000 1.049 280 K CA 1.366 57.572 56.287 -0.135 0.000 0.933 280 K CB 0.062 32.241 32.500 -0.534 0.000 0.714 280 K HN 0.813 nan 8.250 nan 0.000 0.438 281 N N -0.838 117.755 118.700 -0.178 0.000 3.171 281 N HA 0.165 4.905 4.740 -0.000 0.000 0.239 281 N C -1.646 173.753 175.510 -0.185 0.000 1.275 281 N CA -0.766 52.200 53.050 -0.141 0.000 0.920 281 N CB 1.159 39.603 38.487 -0.072 0.000 1.554 281 N HN -0.140 nan 8.380 nan 0.000 0.504 282 I N 2.067 122.518 120.570 -0.198 0.000 2.775 282 I HA -0.069 4.101 4.170 -0.000 0.000 0.290 282 I C 1.514 177.575 176.117 -0.094 0.000 1.203 282 I CA 1.506 62.675 61.300 -0.218 0.000 1.433 282 I CB -0.498 37.368 38.000 -0.223 0.000 1.354 282 I HN 1.020 nan 8.210 nan 0.000 0.579 283 T N 0.819 115.346 114.554 -0.045 0.000 5.979 283 T HA -0.201 4.149 4.350 -0.000 0.000 0.273 283 T C 0.151 174.926 174.700 0.124 0.000 2.195 283 T CA 1.123 63.254 62.100 0.052 0.000 3.693 283 T CB -1.418 67.450 68.868 0.000 0.000 0.944 283 T HN 0.625 nan 8.240 nan 0.000 1.117 284 D N 0.395 120.826 120.400 0.052 0.000 2.627 284 D HA 0.622 5.262 4.640 -0.000 0.000 0.259 284 D C 0.320 176.687 176.300 0.112 0.000 1.164 284 D CA -0.629 53.428 54.000 0.097 0.000 1.087 284 D CB 0.847 41.658 40.800 0.018 0.000 1.217 284 D HN 0.521 nan 8.370 nan 0.000 0.630 285 Y N -0.577 119.774 120.300 0.086 0.000 2.295 285 Y HA 0.582 5.131 4.550 -0.000 0.000 0.331 285 Y C -0.034 175.962 175.900 0.160 0.000 1.311 285 Y CA -0.782 57.391 58.100 0.122 0.000 1.430 285 Y CB 0.382 38.927 38.460 0.141 0.000 1.339 285 Y HN 0.089 nan 8.280 nan 0.000 0.552 286 M N 2.350 122.168 119.600 0.363 0.000 2.644 286 M HA 0.494 4.974 4.480 -0.000 0.000 0.316 286 M C -1.518 175.061 176.300 0.466 0.000 1.200 286 M CA -0.897 54.552 55.300 0.249 0.000 0.944 286 M CB 2.165 34.862 32.600 0.162 0.000 1.691 286 M HN 0.854 nan 8.290 nan 0.000 0.471 287 Y N -1.051 119.374 120.300 0.208 0.000 2.670 287 Y HA 0.757 5.306 4.550 -0.000 0.000 0.334 287 Y C -1.974 174.033 175.900 0.180 0.000 1.185 287 Y CA -1.612 56.632 58.100 0.239 0.000 1.053 287 Y CB 0.866 39.499 38.460 0.289 0.000 1.298 287 Y HN 0.539 nan 8.280 nan 0.000 0.459 288 L N 2.521 123.912 121.223 0.281 0.000 2.334 288 L HA 0.736 5.076 4.340 -0.000 0.000 0.277 288 L C 0.062 177.040 176.870 0.180 0.000 1.075 288 L CA -0.574 54.360 54.840 0.156 0.000 0.804 288 L CB 1.680 43.825 42.059 0.142 0.000 1.174 288 L HN 0.958 nan 8.230 nan 0.000 0.438 289 T N -1.929 112.674 114.554 0.082 0.000 2.916 289 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 289 T C -0.320 174.416 174.700 0.059 0.000 1.055 289 T CA -1.095 61.064 62.100 0.098 0.000 1.009 289 T CB 1.513 70.426 68.868 0.074 0.000 1.118 289 T HN 0.313 nan 8.240 nan 0.000 0.497 290 N N 1.328 120.060 118.700 0.054 0.000 2.475 290 N HA 0.455 5.195 4.740 -0.000 0.000 0.267 290 N C 0.256 175.779 175.510 0.022 0.000 1.169 290 N CA -0.140 52.927 53.050 0.027 0.000 0.947 290 N CB 0.986 39.487 38.487 0.024 0.000 1.061 290 N HN 0.968 nan 8.380 nan 0.000 0.466 291 A N 4.184 127.006 122.820 0.004 0.000 2.483 291 A HA 0.293 4.613 4.320 -0.000 0.000 0.238 291 A C -1.733 175.863 177.584 0.020 0.000 1.070 291 A CA -0.741 51.299 52.037 0.006 0.000 0.770 291 A CB -0.345 18.641 19.000 -0.024 0.000 1.008 291 A HN 0.495 nan 8.150 nan 0.000 0.497 292 P HA 0.357 nan 4.420 nan 0.000 0.276 292 P C -0.450 176.887 177.300 0.062 0.000 1.244 292 P CA -0.166 62.960 63.100 0.044 0.000 0.801 292 P CB 1.293 33.026 31.700 0.055 0.000 1.006 293 S N 0.393 116.126 115.700 0.054 0.000 2.632 293 S HA 0.575 5.044 4.470 -0.000 0.000 0.289 293 S C -1.426 173.202 174.600 0.047 0.000 1.115 293 S CA -0.712 57.528 58.200 0.065 0.000 0.889 293 S CB 1.420 64.643 63.200 0.039 0.000 1.116 293 S HN 0.499 nan 8.310 nan 0.000 0.486 294 Y N 0.790 120.969 120.300 -0.201 0.000 2.377 294 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 294 Y C -0.820 174.928 175.900 -0.253 0.000 1.011 294 Y CA -0.116 57.800 58.100 -0.307 0.000 1.093 294 Y CB 2.029 40.131 38.460 -0.598 0.000 1.201 294 Y HN 0.884 nan 8.280 nan 0.000 0.455 295 T N 5.908 119.970 114.554 -0.821 0.000 2.916 295 T HA 0.283 4.633 4.350 -0.000 0.000 0.298 295 T C -1.489 172.781 174.700 -0.716 0.000 1.031 295 T CA -0.982 60.784 62.100 -0.556 0.000 0.993 295 T CB 0.989 69.680 68.868 -0.295 0.000 1.045 295 T HN 0.584 nan 8.240 nan 0.000 0.454 296 N N 1.329 119.791 118.700 -0.397 0.000 2.648 296 N HA 0.261 5.001 4.740 -0.000 0.000 0.261 296 N C 1.108 176.573 175.510 -0.074 0.000 1.138 296 N CA -0.271 52.639 53.050 -0.233 0.000 0.804 296 N CB 1.309 39.745 38.487 -0.083 0.000 1.237 296 N HN 0.825 nan 8.380 nan 0.000 0.532 297 G N 1.818 110.571 108.800 -0.079 0.000 2.422 297 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.218 297 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.218 297 G C 1.316 176.209 174.900 -0.012 0.000 1.140 297 G CA 0.530 45.609 45.100 -0.035 0.000 0.775 297 G HN 0.522 nan 8.290 nan 0.000 0.545 298 K N -0.049 120.341 120.400 -0.015 0.000 2.057 298 K HA 0.063 4.383 4.320 -0.000 0.000 0.207 298 K C 2.011 178.620 176.600 0.015 0.000 1.049 298 K CA 0.890 57.176 56.287 -0.001 0.000 0.931 298 K CB -0.192 32.308 32.500 -0.000 0.000 0.714 298 K HN 0.352 nan 8.250 nan 0.000 0.440 299 L N 0.195 121.434 121.223 0.028 0.000 2.640 299 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 299 L C 0.338 177.238 176.870 0.050 0.000 1.123 299 L CA -0.083 54.783 54.840 0.044 0.000 0.900 299 L CB -0.228 41.871 42.059 0.067 0.000 1.146 299 L HN 0.373 nan 8.230 nan 0.000 0.484 300 N N 1.827 120.558 118.700 0.051 0.000 2.727 300 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 300 N C -0.533 175.037 175.510 0.100 0.000 1.040 300 N CA 0.223 53.317 53.050 0.074 0.000 0.712 300 N CB -0.583 37.935 38.487 0.051 0.000 0.912 300 N HN 0.504 nan 8.380 nan 0.000 0.545 301 I N -1.787 118.861 120.570 0.130 0.000 2.865 301 I HA 0.800 4.970 4.170 -0.000 0.000 0.302 301 I C -0.872 175.383 176.117 0.230 0.000 1.140 301 I CA -0.967 60.418 61.300 0.141 0.000 1.021 301 I CB 2.014 40.113 38.000 0.164 0.000 1.233 301 I HN 0.085 nan 8.210 nan 0.000 0.427 302 Y N 2.525 122.925 120.300 0.166 0.000 2.677 302 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 302 Y C -1.937 174.123 175.900 0.268 0.000 1.196 302 Y CA -1.465 56.675 58.100 0.067 0.000 1.059 302 Y CB 1.074 39.526 38.460 -0.013 0.000 1.315 302 Y HN 0.851 nan 8.280 nan 0.000 0.455 303 Y N -0.932 119.619 120.300 0.418 0.000 2.598 303 Y HA 0.588 5.137 4.550 -0.000 0.000 0.333 303 Y C -1.051 175.055 175.900 0.343 0.000 1.196 303 Y CA -2.078 56.245 58.100 0.372 0.000 1.145 303 Y CB 0.667 39.376 38.460 0.415 0.000 1.349 303 Y HN 0.874 nan 8.280 nan 0.000 0.469 304 R N 1.354 122.108 120.500 0.424 0.000 2.570 304 R HA 0.399 4.739 4.340 -0.000 0.000 0.277 304 R C -0.765 175.778 176.300 0.406 0.000 1.039 304 R CA -0.380 55.859 56.100 0.231 0.000 1.065 304 R CB 0.459 30.738 30.300 -0.034 0.000 0.964 304 R HN 0.759 nan 8.270 nan 0.000 0.428 305 R N 2.269 122.940 120.500 0.285 0.000 2.582 305 R HA 0.291 4.630 4.340 -0.000 0.000 0.271 305 R C -0.058 176.296 176.300 0.090 0.000 1.078 305 R CA -0.474 55.831 56.100 0.341 0.000 1.127 305 R CB 0.480 30.920 30.300 0.233 0.000 1.038 305 R HN 0.480 nan 8.270 nan 0.000 0.500 306 L N 1.640 122.810 121.223 -0.087 0.000 2.365 306 L HA 0.317 4.656 4.340 -0.000 0.000 0.267 306 L C -0.292 176.253 176.870 -0.541 0.000 1.033 306 L CA -0.833 53.646 54.840 -0.603 0.000 0.802 306 L CB 0.454 41.661 42.059 -1.420 0.000 1.267 306 L HN 0.677 nan 8.230 nan 0.000 0.457 307 Y N -1.389 118.583 120.300 -0.547 0.000 4.569 307 Y HA -0.258 4.292 4.550 -0.000 0.000 0.237 307 Y C -0.118 175.371 175.900 -0.684 0.000 1.090 307 Y CA -0.305 57.135 58.100 -1.100 0.000 2.052 307 Y CB -2.863 35.304 38.460 -0.487 0.000 1.621 307 Y HN 0.618 nan 8.280 nan 0.000 0.682 308 N N 0.106 118.658 118.700 -0.247 0.000 2.472 308 N HA 0.731 5.471 4.740 -0.000 0.000 0.289 308 N C 0.577 176.165 175.510 0.130 0.000 1.156 308 N CA -0.042 53.010 53.050 0.003 0.000 0.940 308 N CB 1.763 40.267 38.487 0.029 0.000 1.200 308 N HN 0.567 nan 8.380 nan 0.000 0.511 309 G N -0.529 108.391 108.800 0.201 0.000 2.655 309 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.680 309 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.680 309 G C -0.922 174.153 174.900 0.292 0.000 1.302 309 G CA -1.006 44.228 45.100 0.223 0.000 0.872 309 G HN 0.425 nan 8.290 nan 0.000 0.540 310 L N -0.076 121.242 121.223 0.158 0.000 2.467 310 L HA 0.374 4.714 4.340 -0.000 0.000 0.270 310 L C 1.006 177.819 176.870 -0.095 0.000 1.205 310 L CA -0.064 54.761 54.840 -0.024 0.000 0.828 310 L CB 0.425 42.277 42.059 -0.345 0.000 1.101 310 L HN 0.495 nan 8.230 nan 0.000 0.479 311 K N 2.213 122.467 120.400 -0.244 0.000 2.234 311 K HA 0.464 4.784 4.320 -0.000 0.000 0.277 311 K C -1.095 175.358 176.600 -0.245 0.000 1.038 311 K CA -0.228 55.852 56.287 -0.344 0.000 0.888 311 K CB 0.907 33.228 32.500 -0.298 0.000 1.091 311 K HN 0.161 nan 8.250 nan 0.000 0.467 312 F N 2.679 122.566 119.950 -0.106 0.000 2.470 312 F HA 0.537 5.064 4.527 -0.000 0.000 0.329 312 F C 0.348 176.220 175.800 0.120 0.000 1.072 312 F CA -0.905 57.107 58.000 0.020 0.000 0.989 312 F CB 1.119 40.100 39.000 -0.032 0.000 1.193 312 F HN 0.174 nan 8.300 nan 0.000 0.481 313 I N 3.367 124.175 120.570 0.396 0.000 2.533 313 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 313 I C -0.976 175.415 176.117 0.458 0.000 1.056 313 I CA -0.628 60.888 61.300 0.360 0.000 1.057 313 I CB 2.206 40.340 38.000 0.223 0.000 1.240 313 I HN 0.365 nan 8.210 nan 0.000 0.423 314 I N 6.003 126.845 120.570 0.453 0.000 2.331 314 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 314 I C -0.018 176.421 176.117 0.537 0.000 0.998 314 I CA -0.473 61.100 61.300 0.455 0.000 1.267 314 I CB 0.953 39.145 38.000 0.321 0.000 1.386 314 I HN 0.393 nan 8.210 nan 0.000 0.476 315 K N 5.773 126.496 120.400 0.538 0.000 2.328 315 K HA 0.558 4.878 4.320 -0.000 0.000 0.246 315 K C -0.646 176.134 176.600 0.300 0.000 0.955 315 K CA -1.102 55.428 56.287 0.406 0.000 0.817 315 K CB 2.342 35.043 32.500 0.336 0.000 1.208 315 K HN 0.494 nan 8.250 nan 0.000 0.432 316 R N 1.107 121.556 120.500 -0.085 0.000 2.570 316 R HA -0.049 4.291 4.340 -0.000 0.000 0.277 316 R C 0.946 177.326 176.300 0.133 0.000 1.039 316 R CA 0.225 56.265 56.100 -0.101 0.000 1.065 316 R CB 0.145 30.251 30.300 -0.324 0.000 0.964 316 R HN 0.640 nan 8.270 nan 0.000 0.428 317 Y N 2.009 122.388 120.300 0.132 0.000 2.200 317 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 317 Y C 0.471 176.419 175.900 0.079 0.000 1.137 317 Y CA 1.302 59.485 58.100 0.137 0.000 1.163 317 Y CB 0.719 39.285 38.460 0.176 0.000 0.988 317 Y HN 0.357 nan 8.280 nan 0.000 0.518 318 T N 3.951 118.627 114.554 0.204 0.000 2.893 318 T HA 0.326 4.676 4.350 -0.000 0.000 0.324 318 T C -2.443 172.274 174.700 0.028 0.000 1.082 318 T CA -1.327 60.826 62.100 0.090 0.000 0.983 318 T CB 1.212 70.177 68.868 0.162 0.000 1.005 318 T HN 0.003 nan 8.240 nan 0.000 0.475 319 P HA 0.197 nan 4.420 nan 0.000 0.270 319 P C 0.035 177.318 177.300 -0.029 0.000 1.227 319 P CA -0.094 62.981 63.100 -0.042 0.000 0.788 319 P CB 0.253 31.926 31.700 -0.045 0.000 0.926 320 N N 0.248 118.923 118.700 -0.042 0.000 2.744 320 N HA -0.144 4.596 4.740 -0.000 0.000 0.263 320 N C -1.047 174.449 175.510 -0.024 0.000 1.150 320 N CA 0.296 53.325 53.050 -0.035 0.000 0.668 320 N CB -2.135 36.338 38.487 -0.022 0.000 0.908 320 N HN 0.423 nan 8.380 nan 0.000 0.562 321 N N 1.236 119.914 118.700 -0.036 0.000 2.458 321 N HA 0.189 4.929 4.740 -0.000 0.000 0.274 321 N C 0.386 175.891 175.510 -0.009 0.000 1.242 321 N CA -0.257 52.786 53.050 -0.010 0.000 0.904 321 N CB 0.441 38.929 38.487 0.002 0.000 1.206 321 N HN 0.444 nan 8.380 nan 0.000 0.510 322 E N 0.352 120.541 120.200 -0.018 0.000 3.534 322 E HA -0.401 3.949 4.350 -0.000 0.000 0.444 322 E C 1.285 177.868 176.600 -0.028 0.000 1.628 322 E CA 2.103 58.490 56.400 -0.021 0.000 1.458 322 E CB -0.761 28.933 29.700 -0.011 0.000 1.419 322 E HN 0.415 nan 8.360 nan 0.000 0.418 323 I N 1.510 122.065 120.570 -0.024 0.000 2.113 323 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 323 I C 1.054 177.129 176.117 -0.069 0.000 1.064 323 I CA 2.103 63.380 61.300 -0.039 0.000 1.320 323 I CB -0.244 37.743 38.000 -0.023 0.000 1.028 323 I HN 0.416 nan 8.210 nan 0.000 0.406 324 D N 0.387 120.759 120.400 -0.047 0.000 2.424 324 D HA 0.035 4.675 4.640 -0.000 0.000 0.244 324 D C 0.627 176.870 176.300 -0.094 0.000 1.134 324 D CA 0.752 54.701 54.000 -0.085 0.000 0.881 324 D CB 0.801 41.622 40.800 0.036 0.000 1.191 324 D HN 0.426 nan 8.370 nan 0.000 0.445 325 S N 1.788 117.327 115.700 -0.269 0.000 2.701 325 S HA 0.212 4.682 4.470 -0.000 0.000 0.242 325 S C -0.026 174.568 174.600 -0.009 0.000 1.025 325 S CA -0.668 57.470 58.200 -0.104 0.000 1.016 325 S CB -0.055 63.020 63.200 -0.208 0.000 0.977 325 S HN 0.238 nan 8.310 nan 0.000 0.546 326 F N 2.645 122.559 119.950 -0.060 0.000 2.404 326 F HA 0.473 5.000 4.527 -0.000 0.000 0.345 326 F C 0.255 175.960 175.800 -0.158 0.000 1.110 326 F CA -2.079 55.722 58.000 -0.332 0.000 1.130 326 F CB 1.018 39.390 39.000 -1.047 0.000 1.129 326 F HN -0.130 nan 8.300 nan 0.000 0.500 327 V N 4.359 124.234 119.914 -0.065 0.000 2.455 327 V HA 0.228 4.348 4.120 -0.000 0.000 0.273 327 V C -0.170 176.050 176.094 0.211 0.000 1.045 327 V CA -0.915 61.324 62.300 -0.101 0.000 0.976 327 V CB 0.387 31.967 31.823 -0.405 0.000 0.993 327 V HN 0.547 nan 8.190 nan 0.000 0.475 328 K N 2.874 123.457 120.400 0.305 0.000 2.143 328 K HA 0.458 4.777 4.320 -0.000 0.000 0.272 328 K C 0.316 176.945 176.600 0.048 0.000 1.001 328 K CA -0.213 56.211 56.287 0.227 0.000 0.915 328 K CB 1.179 33.779 32.500 0.167 0.000 1.047 328 K HN 0.607 nan 8.250 nan 0.000 0.458 329 S N 1.319 117.007 115.700 -0.019 0.000 2.558 329 S HA 0.237 4.706 4.470 -0.000 0.000 0.293 329 S C 1.285 175.838 174.600 -0.079 0.000 1.292 329 S CA 1.248 59.412 58.200 -0.060 0.000 1.063 329 S CB -0.457 62.702 63.200 -0.069 0.000 0.831 329 S HN 0.921 nan 8.310 nan 0.000 0.499 330 G N 3.761 112.488 108.800 -0.122 0.000 2.199 330 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 330 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 330 G C -0.213 174.485 174.900 -0.335 0.000 0.982 330 G CA 0.188 45.161 45.100 -0.213 0.000 0.632 330 G HN 0.739 nan 8.290 nan 0.000 0.529 331 D N 0.231 120.529 120.400 -0.170 0.000 2.414 331 D HA 0.490 5.130 4.640 -0.000 0.000 0.242 331 D C 0.327 176.509 176.300 -0.196 0.000 1.129 331 D CA 0.177 54.128 54.000 -0.082 0.000 0.885 331 D CB 0.239 41.132 40.800 0.155 0.000 1.198 331 D HN 0.060 nan 8.370 nan 0.000 0.437 332 F N 1.724 121.760 119.950 0.143 0.000 2.404 332 F HA 0.408 4.935 4.527 -0.000 0.000 0.345 332 F C 0.686 176.630 175.800 0.241 0.000 1.110 332 F CA -0.757 57.314 58.000 0.119 0.000 1.130 332 F CB 0.490 39.480 39.000 -0.018 0.000 1.129 332 F HN 0.154 nan 8.300 nan 0.000 0.500 333 I N -0.546 120.298 120.570 0.457 0.000 3.174 333 I HA 0.682 4.852 4.170 -0.000 0.000 0.313 333 I C -1.555 174.825 176.117 0.438 0.000 1.155 333 I CA -1.225 60.343 61.300 0.447 0.000 0.977 333 I CB 2.449 40.679 38.000 0.383 0.000 1.248 333 I HN 0.303 nan 8.210 nan 0.000 0.453 334 K N 2.024 122.653 120.400 0.382 0.000 2.270 334 K HA 0.647 4.967 4.320 -0.000 0.000 0.255 334 K C -1.566 175.146 176.600 0.187 0.000 0.936 334 K CA -0.715 55.715 56.287 0.238 0.000 0.809 334 K CB 2.321 34.919 32.500 0.164 0.000 1.131 334 K HN 0.510 nan 8.250 nan 0.000 0.427 335 L N 3.785 125.036 121.223 0.047 0.000 2.282 335 L HA 0.427 4.767 4.340 -0.000 0.000 0.288 335 L C -1.564 175.275 176.870 -0.052 0.000 1.033 335 L CA -0.126 54.795 54.840 0.135 0.000 0.807 335 L CB 0.298 42.457 42.059 0.167 0.000 1.209 335 L HN 0.483 nan 8.230 nan 0.000 0.423 336 Y N 3.109 123.553 120.300 0.241 0.000 2.524 336 Y HA 0.650 5.200 4.550 -0.000 0.000 0.344 336 Y C -0.245 175.713 175.900 0.096 0.000 1.012 336 Y CA -0.908 57.288 58.100 0.161 0.000 1.068 336 Y CB 2.024 40.549 38.460 0.109 0.000 1.249 336 Y HN 0.220 nan 8.280 nan 0.000 0.468 337 V N 1.713 121.717 119.914 0.149 0.000 2.435 337 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 337 V C -0.291 175.858 176.094 0.092 0.000 1.030 337 V CA -0.688 61.541 62.300 -0.117 0.000 0.881 337 V CB 1.604 33.257 31.823 -0.283 0.000 0.983 337 V HN 0.767 nan 8.190 nan 0.000 0.445 338 S N 5.374 121.094 115.700 0.035 0.000 2.429 338 S HA 0.658 5.128 4.470 -0.000 0.000 0.302 338 S C -1.298 173.413 174.600 0.186 0.000 1.115 338 S CA -0.301 57.962 58.200 0.105 0.000 1.095 338 S CB 0.246 63.459 63.200 0.023 0.000 0.987 338 S HN 0.604 nan 8.310 nan 0.000 0.474 339 Y N 4.318 124.684 120.300 0.109 0.000 2.441 339 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 339 Y C 0.129 176.105 175.900 0.126 0.000 1.061 339 Y CA -0.665 57.481 58.100 0.076 0.000 1.032 339 Y CB 1.229 39.688 38.460 -0.001 0.000 1.266 339 Y HN 0.851 nan 8.280 nan 0.000 0.441 340 N N 3.879 122.471 118.700 -0.180 0.000 2.721 340 N HA -0.346 4.394 4.740 -0.000 0.000 0.249 340 N C 0.114 175.624 175.510 0.001 0.000 1.072 340 N CA 1.601 54.592 53.050 -0.099 0.000 0.710 340 N CB -1.268 37.213 38.487 -0.011 0.000 0.993 340 N HN 0.954 nan 8.380 nan 0.000 0.547 341 N N -1.611 117.086 118.700 -0.006 0.000 2.708 341 N HA -0.269 4.470 4.740 -0.000 0.000 0.251 341 N C -0.992 174.517 175.510 -0.001 0.000 1.123 341 N CA 1.092 54.138 53.050 -0.007 0.000 0.739 341 N CB -0.586 37.888 38.487 -0.021 0.000 1.113 341 N HN 0.567 nan 8.380 nan 0.000 0.561 342 N N 0.080 118.807 118.700 0.044 0.000 2.272 342 N HA 0.306 5.046 4.740 -0.000 0.000 0.305 342 N C -1.501 173.898 175.510 -0.185 0.000 1.103 342 N CA -0.605 52.396 53.050 -0.082 0.000 0.791 342 N CB 1.301 39.737 38.487 -0.085 0.000 1.356 342 N HN 0.155 nan 8.380 nan 0.000 0.486 343 E N 1.036 121.066 120.200 -0.284 0.000 2.200 343 E HA 0.202 4.552 4.350 -0.000 0.000 0.283 343 E C -0.933 175.524 176.600 -0.240 0.000 1.015 343 E CA -0.367 55.923 56.400 -0.184 0.000 0.819 343 E CB 0.660 30.202 29.700 -0.263 0.000 1.081 343 E HN 0.423 nan 8.360 nan 0.000 0.397 344 H N 2.721 121.946 119.070 0.257 0.000 2.589 344 H HA 0.231 4.787 4.556 -0.000 0.000 0.335 344 H C -0.262 175.191 175.328 0.207 0.000 1.019 344 H CA -0.807 55.370 56.048 0.215 0.000 1.213 344 H CB 1.401 31.216 29.762 0.089 0.000 1.472 344 H HN 0.467 nan 8.280 nan 0.000 0.508 345 I N 3.028 123.718 120.570 0.199 0.000 2.754 345 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 345 I C -0.255 175.853 176.117 -0.015 0.000 1.166 345 I CA -0.097 61.113 61.300 -0.150 0.000 1.417 345 I CB 0.523 38.409 38.000 -0.189 0.000 1.382 345 I HN 0.231 nan 8.210 nan 0.000 0.588 346 V N 7.153 127.037 119.914 -0.050 0.000 2.439 346 V HA 0.882 5.002 4.120 -0.000 0.000 0.282 346 V C 0.522 176.659 176.094 0.072 0.000 1.039 346 V CA 0.335 62.669 62.300 0.058 0.000 0.913 346 V CB 0.474 32.365 31.823 0.114 0.000 0.983 346 V HN 1.035 nan 8.190 nan 0.000 0.460 347 G N 3.038 111.899 108.800 0.103 0.000 2.428 347 G HA2 0.438 4.397 3.960 -0.000 0.000 0.304 347 G HA3 0.438 4.397 3.960 -0.000 0.000 0.304 347 G C -2.342 172.649 174.900 0.150 0.000 1.303 347 G CA -0.547 44.633 45.100 0.134 0.000 0.825 347 G HN 0.551 nan 8.290 nan 0.000 0.484 348 Y N 1.649 121.963 120.300 0.023 0.000 2.331 348 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 348 Y C -2.447 173.361 175.900 -0.154 0.000 0.960 348 Y CA -2.731 55.349 58.100 -0.033 0.000 1.130 348 Y CB 2.586 41.089 38.460 0.071 0.000 1.164 348 Y HN 0.395 nan 8.280 nan 0.000 0.458 349 P HA 0.123 nan 4.420 nan 0.000 0.275 349 P C -1.055 175.626 177.300 -1.031 0.000 1.228 349 P CA -0.447 62.069 63.100 -0.972 0.000 0.786 349 P CB 0.910 31.933 31.700 -1.127 0.000 0.927 350 K N 2.554 122.550 120.400 -0.674 0.000 2.484 350 K HA -0.085 4.235 4.320 -0.000 0.000 0.280 350 K C 0.014 176.470 176.600 -0.241 0.000 1.013 350 K CA 0.496 56.602 56.287 -0.302 0.000 1.029 350 K CB -0.434 31.975 32.500 -0.153 0.000 0.902 350 K HN 0.469 nan 8.250 nan 0.000 0.481 351 D N 1.357 121.712 120.400 -0.075 0.000 3.059 351 D HA -0.152 4.488 4.640 -0.000 0.000 0.220 351 D C 0.356 176.595 176.300 -0.103 0.000 1.169 351 D CA 1.349 55.337 54.000 -0.020 0.000 0.902 351 D CB -1.466 39.325 40.800 -0.016 0.000 1.116 351 D HN 0.797 nan 8.370 nan 0.000 0.417 352 G N 0.663 109.244 108.800 -0.365 0.000 2.636 352 G HA2 0.244 4.203 3.960 -0.000 0.000 0.246 352 G HA3 0.244 4.203 3.960 -0.000 0.000 0.246 352 G C 0.683 175.601 174.900 0.029 0.000 1.216 352 G CA -0.384 44.535 45.100 -0.302 0.000 0.854 352 G HN 0.228 nan 8.290 nan 0.000 0.572 353 N N -0.092 118.594 118.700 -0.024 0.000 2.395 353 N HA 0.354 5.094 4.740 -0.000 0.000 0.246 353 N C -0.101 175.370 175.510 -0.064 0.000 1.246 353 N CA 0.625 53.635 53.050 -0.066 0.000 0.879 353 N CB 1.084 39.482 38.487 -0.149 0.000 1.098 353 N HN 0.735 nan 8.380 nan 0.000 0.444 354 A N 0.792 123.498 122.820 -0.190 0.000 2.609 354 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 354 A C -1.526 175.828 177.584 -0.382 0.000 1.096 354 A CA -0.866 51.018 52.037 -0.255 0.000 0.684 354 A CB 0.916 19.853 19.000 -0.105 0.000 1.282 354 A HN 0.470 nan 8.150 nan 0.000 0.412 355 F N 1.947 121.759 119.950 -0.231 0.000 2.410 355 F HA 0.348 4.875 4.527 -0.000 0.000 0.349 355 F C 0.865 176.530 175.800 -0.225 0.000 1.117 355 F CA -0.366 57.457 58.000 -0.295 0.000 1.104 355 F CB 0.938 39.548 39.000 -0.651 0.000 1.122 355 F HN 0.604 nan 8.300 nan 0.000 0.483 356 N N 3.196 121.913 118.700 0.027 0.000 2.727 356 N HA -0.302 4.438 4.740 -0.000 0.000 0.249 356 N C -0.346 175.161 175.510 -0.005 0.000 1.048 356 N CA 0.933 53.989 53.050 0.010 0.000 0.714 356 N CB -1.599 36.895 38.487 0.011 0.000 0.959 356 N HN 0.866 nan 8.380 nan 0.000 0.544 357 N N -2.079 116.610 118.700 -0.019 0.000 2.681 357 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 357 N C 0.187 175.688 175.510 -0.015 0.000 1.133 357 N CA 1.237 54.280 53.050 -0.012 0.000 0.732 357 N CB -0.738 37.752 38.487 0.005 0.000 1.107 357 N HN 0.355 nan 8.380 nan 0.000 0.559 358 L N -0.725 120.478 121.223 -0.033 0.000 3.195 358 L HA 0.216 4.556 4.340 -0.000 0.000 0.290 358 L C -0.421 176.417 176.870 -0.053 0.000 1.092 358 L CA 0.670 55.493 54.840 -0.028 0.000 1.094 358 L CB 0.172 42.232 42.059 0.001 0.000 1.743 358 L HN -0.091 nan 8.230 nan 0.000 0.579 359 D N 1.428 121.786 120.400 -0.071 0.000 2.412 359 D HA 0.303 4.943 4.640 -0.000 0.000 0.224 359 D C 0.137 176.398 176.300 -0.064 0.000 1.093 359 D CA -0.098 53.869 54.000 -0.056 0.000 0.850 359 D CB 0.899 41.636 40.800 -0.105 0.000 1.046 359 D HN -0.097 nan 8.370 nan 0.000 0.507 360 R N 2.109 122.513 120.500 -0.159 0.000 2.248 360 R HA 0.337 4.677 4.340 -0.000 0.000 0.328 360 R C 0.271 176.504 176.300 -0.111 0.000 1.067 360 R CA -0.321 55.566 56.100 -0.355 0.000 0.924 360 R CB 0.815 30.565 30.300 -0.918 0.000 1.013 360 R HN 0.344 nan 8.270 nan 0.000 0.454 361 I N 5.048 125.621 120.570 0.005 0.000 2.396 361 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 361 I C 0.409 176.640 176.117 0.190 0.000 1.056 361 I CA -0.078 61.275 61.300 0.088 0.000 1.365 361 I CB 0.517 38.492 38.000 -0.042 0.000 1.407 361 I HN 0.343 nan 8.210 nan 0.000 0.509 362 L N 7.185 128.524 121.223 0.193 0.000 2.452 362 L HA 0.393 4.733 4.340 -0.000 0.000 0.267 362 L C 0.239 177.218 176.870 0.183 0.000 1.188 362 L CA -0.478 54.478 54.840 0.193 0.000 0.821 362 L CB 0.152 42.314 42.059 0.170 0.000 1.102 362 L HN 0.535 nan 8.230 nan 0.000 0.470 363 R N 1.657 122.240 120.500 0.138 0.000 2.686 363 R HA 0.560 4.900 4.340 -0.000 0.000 0.283 363 R C -1.328 175.042 176.300 0.118 0.000 0.978 363 R CA -0.827 55.349 56.100 0.127 0.000 0.897 363 R CB 2.093 32.439 30.300 0.076 0.000 1.192 363 R HN 0.272 nan 8.270 nan 0.000 0.457 364 V N 1.283 121.251 119.914 0.091 0.000 2.334 364 V HA 0.407 4.527 4.120 -0.000 0.000 0.281 364 V C 1.018 177.154 176.094 0.070 0.000 1.016 364 V CA 0.171 62.502 62.300 0.052 0.000 0.832 364 V CB 1.173 32.960 31.823 -0.060 0.000 0.999 364 V HN 1.050 nan 8.190 nan 0.000 0.439 365 G N 4.151 113.042 108.800 0.151 0.000 2.147 365 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 365 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 365 G C -0.064 174.930 174.900 0.157 0.000 1.005 365 G CA 0.316 45.536 45.100 0.200 0.000 0.713 365 G HN 0.946 nan 8.290 nan 0.000 0.515 366 Y N 1.470 121.790 120.300 0.034 0.000 2.597 366 Y HA 0.368 4.918 4.550 -0.000 0.000 0.336 366 Y C 1.082 176.986 175.900 0.007 0.000 1.216 366 Y CA 0.776 58.881 58.100 0.008 0.000 1.463 366 Y CB 0.475 38.928 38.460 -0.012 0.000 1.303 366 Y HN 0.398 nan 8.280 nan 0.000 0.576 367 N N 3.316 121.686 118.700 -0.549 0.000 2.527 367 N HA 0.385 5.124 4.740 -0.000 0.000 0.279 367 N C -1.282 173.974 175.510 -0.424 0.000 1.571 367 N CA -0.556 52.307 53.050 -0.311 0.000 0.858 367 N CB 0.195 38.602 38.487 -0.132 0.000 1.422 367 N HN 0.598 nan 8.380 nan 0.000 0.491 368 A N 1.990 124.350 122.820 -0.767 0.000 2.462 368 A HA 0.351 4.670 4.320 -0.000 0.000 0.243 368 A C -1.924 175.576 177.584 -0.140 0.000 1.076 368 A CA -0.900 50.909 52.037 -0.380 0.000 0.773 368 A CB -0.096 18.719 19.000 -0.308 0.000 1.010 368 A HN 0.351 nan 8.150 nan 0.000 0.493 369 P HA 0.232 nan 4.420 nan 0.000 0.271 369 P C 0.813 178.100 177.300 -0.022 0.000 1.220 369 P CA 1.229 64.301 63.100 -0.046 0.000 0.768 369 P CB 0.824 32.500 31.700 -0.040 0.000 0.848 370 G N 2.899 111.692 108.800 -0.011 0.000 2.166 370 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 370 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 370 G C 0.125 175.024 174.900 -0.002 0.000 0.986 370 G CA -0.223 44.875 45.100 -0.004 0.000 0.683 370 G HN 0.555 nan 8.290 nan 0.000 0.527 371 I N 1.227 121.803 120.570 0.010 0.000 2.330 371 I HA 0.272 4.441 4.170 -0.000 0.000 0.289 371 I C -1.986 174.100 176.117 -0.052 0.000 1.001 371 I CA -2.172 59.129 61.300 0.002 0.000 1.193 371 I CB 1.268 39.321 38.000 0.089 0.000 1.345 371 I HN -0.161 nan 8.210 nan 0.000 0.461 372 P HA 0.093 nan 4.420 nan 0.000 0.266 372 P C -0.593 176.412 177.300 -0.493 0.000 1.195 372 P CA -0.230 62.695 63.100 -0.290 0.000 0.768 372 P CB 0.768 32.263 31.700 -0.343 0.000 0.838 373 L N 5.121 126.128 121.223 -0.361 0.000 2.324 373 L HA 0.333 4.673 4.340 -0.000 0.000 0.274 373 L C -1.136 175.616 176.870 -0.197 0.000 1.012 373 L CA -0.779 53.892 54.840 -0.282 0.000 0.859 373 L CB -0.007 42.044 42.059 -0.012 0.000 1.224 373 L HN 0.310 nan 8.230 nan 0.000 0.429 374 Y N 4.951 125.279 120.300 0.048 0.000 2.402 374 Y HA 0.209 4.759 4.550 -0.000 0.000 0.333 374 Y C 0.878 176.860 175.900 0.137 0.000 1.076 374 Y CA -0.633 57.537 58.100 0.116 0.000 1.299 374 Y CB 0.679 39.233 38.460 0.158 0.000 1.197 374 Y HN 0.510 nan 8.280 nan 0.000 0.517 375 K N 0.022 120.612 120.400 0.317 0.000 2.582 375 K HA 0.160 4.480 4.320 -0.000 0.000 0.204 375 K C -0.231 176.539 176.600 0.284 0.000 1.221 375 K CA -0.411 56.020 56.287 0.241 0.000 1.048 375 K CB 0.486 33.081 32.500 0.158 0.000 1.011 375 K HN 0.244 nan 8.250 nan 0.000 0.597 376 K N 2.102 122.676 120.400 0.289 0.000 2.316 376 K HA 0.284 4.604 4.320 -0.000 0.000 0.289 376 K C -0.746 176.019 176.600 0.275 0.000 1.070 376 K CA -0.035 56.357 56.287 0.174 0.000 0.928 376 K CB 0.378 32.737 32.500 -0.236 0.000 1.039 376 K HN 0.185 nan 8.250 nan 0.000 0.480 377 M N 2.626 122.418 119.600 0.320 0.000 2.664 377 M HA 0.286 4.765 4.480 -0.000 0.000 0.314 377 M C -0.584 175.976 176.300 0.433 0.000 1.200 377 M CA -0.750 54.757 55.300 0.344 0.000 0.916 377 M CB 2.117 34.851 32.600 0.223 0.000 1.717 377 M HN 0.517 nan 8.290 nan 0.000 0.470 378 E N 1.178 121.583 120.200 0.341 0.000 2.155 378 E HA 0.565 4.915 4.350 -0.000 0.000 0.264 378 E C -1.371 175.253 176.600 0.041 0.000 0.886 378 E CA -0.529 55.940 56.400 0.116 0.000 0.752 378 E CB 1.654 31.451 29.700 0.162 0.000 1.133 378 E HN 0.768 nan 8.360 nan 0.000 0.414 379 A N 3.950 126.758 122.820 -0.020 0.000 2.354 379 A HA 0.491 4.810 4.320 -0.000 0.000 0.281 379 A C -0.107 177.433 177.584 -0.073 0.000 1.174 379 A CA -0.383 51.619 52.037 -0.058 0.000 0.828 379 A CB 0.202 19.140 19.000 -0.105 0.000 1.099 379 A HN 0.446 nan 8.150 nan 0.000 0.516 380 V N -0.206 119.674 119.914 -0.057 0.000 3.160 380 V HA 0.950 5.069 4.120 -0.000 0.000 0.310 380 V C -0.788 175.279 176.094 -0.044 0.000 1.181 380 V CA -1.131 61.144 62.300 -0.041 0.000 1.047 380 V CB 2.102 33.927 31.823 0.003 0.000 1.068 380 V HN 0.805 nan 8.190 nan 0.000 0.441 381 K N 1.210 121.589 120.400 -0.035 0.000 2.656 381 K HA 0.635 4.955 4.320 -0.000 0.000 0.241 381 K C -0.654 175.933 176.600 -0.021 0.000 0.967 381 K CA -0.331 55.937 56.287 -0.032 0.000 0.946 381 K CB 0.904 33.382 32.500 -0.036 0.000 1.164 381 K HN 0.788 nan 8.250 nan 0.000 0.459 382 L N 3.315 124.528 121.223 -0.017 0.000 2.590 382 L HA 0.350 4.690 4.340 -0.000 0.000 0.227 382 L C 0.528 177.390 176.870 -0.014 0.000 1.099 382 L CA -0.079 54.758 54.840 -0.004 0.000 0.872 382 L CB -0.002 42.062 42.059 0.008 0.000 1.088 382 L HN 0.587 nan 8.230 nan 0.000 0.479 383 R N -2.367 118.118 120.500 -0.024 0.000 2.728 383 R HA 0.235 4.575 4.340 -0.000 0.000 0.274 383 R C -1.180 175.104 176.300 -0.028 0.000 1.030 383 R CA -0.965 55.119 56.100 -0.027 0.000 0.876 383 R CB 0.485 30.766 30.300 -0.032 0.000 1.259 383 R HN -0.202 nan 8.270 nan 0.000 0.468 384 D N 0.495 120.879 120.400 -0.025 0.000 2.828 384 D HA -0.129 4.511 4.640 -0.000 0.000 0.241 384 D C 0.377 176.666 176.300 -0.018 0.000 1.142 384 D CA 0.315 54.302 54.000 -0.021 0.000 0.755 384 D CB 0.006 40.791 40.800 -0.025 0.000 1.014 384 D HN 0.541 nan 8.370 nan 0.000 0.420 385 L N 1.069 122.275 121.223 -0.028 0.000 2.261 385 L HA -0.102 4.238 4.340 -0.000 0.000 0.216 385 L C 2.211 179.068 176.870 -0.021 0.000 1.114 385 L CA 1.818 56.641 54.840 -0.027 0.000 0.777 385 L CB -0.179 41.846 42.059 -0.057 0.000 0.910 385 L HN 0.213 nan 8.230 nan 0.000 0.440 386 K N -1.713 118.664 120.400 -0.038 0.000 2.366 386 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 386 K C 0.419 176.956 176.600 -0.105 0.000 1.044 386 K CA 0.311 56.578 56.287 -0.033 0.000 0.973 386 K CB -0.017 32.498 32.500 0.024 0.000 0.767 386 K HN 0.226 nan 8.250 nan 0.000 0.475 387 T N 1.118 115.627 114.554 -0.076 0.000 2.806 387 T HA 0.164 4.514 4.350 -0.000 0.000 0.290 387 T C -0.566 174.139 174.700 0.010 0.000 0.966 387 T CA -0.416 61.627 62.100 -0.096 0.000 1.060 387 T CB 0.422 69.293 68.868 0.006 0.000 0.927 387 T HN -0.011 nan 8.240 nan 0.000 0.485 388 Y N 3.120 123.517 120.300 0.162 0.000 2.623 388 Y HA 0.376 4.926 4.550 -0.000 0.000 0.341 388 Y C 1.242 177.277 175.900 0.226 0.000 1.292 388 Y CA -1.157 57.024 58.100 0.136 0.000 1.840 388 Y CB -1.000 37.509 38.460 0.082 0.000 1.865 388 Y HN 0.586 nan 8.280 nan 0.000 0.440 389 S N -0.582 115.269 115.700 0.251 0.000 2.667 389 S HA 0.946 5.416 4.470 -0.000 0.000 0.292 389 S C -0.957 173.687 174.600 0.072 0.000 1.126 389 S CA -0.838 57.459 58.200 0.162 0.000 0.881 389 S CB 2.238 65.422 63.200 -0.026 0.000 1.132 389 S HN 0.015 nan 8.310 nan 0.000 0.492 390 V N 0.924 120.880 119.914 0.070 0.000 3.007 390 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 390 V C -1.223 174.915 176.094 0.074 0.000 1.120 390 V CA -0.759 61.529 62.300 -0.020 0.000 0.980 390 V CB 2.090 33.752 31.823 -0.269 0.000 1.033 390 V HN 0.956 nan 8.190 nan 0.000 0.429 391 Q N 2.087 121.900 119.800 0.021 0.000 2.351 391 Q HA 0.815 5.155 4.340 -0.000 0.000 0.273 391 Q C -1.420 174.597 176.000 0.029 0.000 1.077 391 Q CA -0.410 55.427 55.803 0.057 0.000 0.843 391 Q CB 2.616 31.344 28.738 -0.017 0.000 1.367 391 Q HN 0.609 nan 8.270 nan 0.000 0.449 392 L N 1.145 122.395 121.223 0.044 0.000 2.406 392 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 392 L C -0.769 176.127 176.870 0.044 0.000 0.980 392 L CA -0.660 54.199 54.840 0.031 0.000 0.831 392 L CB 1.841 43.901 42.059 0.001 0.000 1.253 392 L HN 0.385 nan 8.230 nan 0.000 0.406 393 K N 3.692 124.132 120.400 0.067 0.000 2.265 393 K HA 0.514 4.833 4.320 -0.000 0.000 0.267 393 K C -1.282 175.314 176.600 -0.007 0.000 0.994 393 K CA -0.739 55.572 56.287 0.040 0.000 0.860 393 K CB 1.676 34.219 32.500 0.072 0.000 1.099 393 K HN 0.391 nan 8.250 nan 0.000 0.448 394 L N 5.033 126.224 121.223 -0.053 0.000 2.307 394 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 394 L C -1.619 175.136 176.870 -0.191 0.000 1.051 394 L CA -0.132 54.703 54.840 -0.008 0.000 0.804 394 L CB 0.605 42.704 42.059 0.066 0.000 1.197 394 L HN 0.544 nan 8.230 nan 0.000 0.431 395 Y N 2.135 122.485 120.300 0.084 0.000 2.509 395 Y HA 0.413 4.962 4.550 -0.000 0.000 0.341 395 Y C 0.223 176.081 175.900 -0.071 0.000 1.038 395 Y CA -0.784 57.317 58.100 0.003 0.000 1.089 395 Y CB 1.243 39.681 38.460 -0.038 0.000 1.241 395 Y HN 0.780 nan 8.280 nan 0.000 0.468 396 D N -0.737 119.631 120.400 -0.053 0.000 2.315 396 D HA -0.008 4.632 4.640 -0.000 0.000 0.275 396 D C -0.205 175.934 176.300 -0.268 0.000 1.218 396 D CA 0.096 53.784 54.000 -0.520 0.000 1.040 396 D CB 0.347 40.702 40.800 -0.741 0.000 1.123 396 D HN 0.430 nan 8.370 nan 0.000 0.541 397 D N -1.690 118.529 120.400 -0.301 0.000 2.424 397 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 397 D C 0.156 176.417 176.300 -0.065 0.000 1.150 397 D CA 0.064 54.038 54.000 -0.042 0.000 0.831 397 D CB 0.206 41.093 40.800 0.145 0.000 0.981 397 D HN 0.311 nan 8.370 nan 0.000 0.500 398 K N 0.875 121.212 120.400 -0.104 0.000 2.676 398 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 398 K C -0.089 176.469 176.600 -0.071 0.000 1.084 398 K CA -0.193 56.050 56.287 -0.074 0.000 1.057 398 K CB 0.301 32.769 32.500 -0.054 0.000 0.791 398 K HN -0.187 nan 8.250 nan 0.000 0.484 399 N N -0.650 117.996 118.700 -0.090 0.000 2.909 399 N HA -0.181 4.559 4.740 -0.000 0.000 0.242 399 N C -0.416 175.153 175.510 0.099 0.000 0.975 399 N CA 1.199 54.203 53.050 -0.077 0.000 0.921 399 N CB -1.280 37.148 38.487 -0.099 0.000 1.112 399 N HN 0.340 nan 8.380 nan 0.000 0.581 400 A N 0.378 123.252 122.820 0.091 0.000 2.327 400 A HA 0.554 4.874 4.320 -0.000 0.000 0.283 400 A C 0.650 178.307 177.584 0.122 0.000 1.127 400 A CA 0.110 52.195 52.037 0.079 0.000 0.810 400 A CB 0.893 19.891 19.000 -0.002 0.000 1.066 400 A HN 0.220 nan 8.150 nan 0.000 0.492 401 S N 1.528 117.235 115.700 0.011 0.000 2.499 401 S HA 0.338 4.808 4.470 -0.000 0.000 0.275 401 S C 0.651 175.197 174.600 -0.090 0.000 1.257 401 S CA -0.562 57.538 58.200 -0.167 0.000 1.050 401 S CB -0.204 62.877 63.200 -0.199 0.000 0.937 401 S HN 0.553 nan 8.310 nan 0.000 0.490 402 L N 4.832 125.994 121.223 -0.103 0.000 2.592 402 L HA 0.393 4.733 4.340 -0.000 0.000 0.227 402 L C 1.260 178.134 176.870 0.006 0.000 1.127 402 L CA 0.290 55.105 54.840 -0.042 0.000 0.884 402 L CB -0.688 41.357 42.059 -0.024 0.000 1.065 402 L HN 0.969 nan 8.230 nan 0.000 0.457 403 G N 0.068 108.908 108.800 0.067 0.000 2.423 403 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.684 403 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.684 403 G C -1.092 173.911 174.900 0.170 0.000 1.309 403 G CA -1.049 44.179 45.100 0.214 0.000 0.950 403 G HN -0.087 nan 8.290 nan 0.000 0.587 404 L N 0.116 121.429 121.223 0.151 0.000 2.350 404 L HA 0.508 4.847 4.340 -0.000 0.000 0.275 404 L C 1.064 178.017 176.870 0.139 0.000 1.099 404 L CA -1.086 53.780 54.840 0.044 0.000 0.808 404 L CB 1.421 43.368 42.059 -0.187 0.000 1.149 404 L HN 0.455 nan 8.230 nan 0.000 0.442 405 V N 2.389 122.367 119.914 0.106 0.000 2.585 405 V HA 0.439 4.558 4.120 -0.000 0.000 0.296 405 V C 0.775 177.075 176.094 0.343 0.000 1.035 405 V CA 0.518 62.922 62.300 0.172 0.000 1.084 405 V CB 0.604 32.433 31.823 0.010 0.000 0.953 405 V HN 1.020 nan 8.190 nan 0.000 0.483 406 G N 3.692 112.736 108.800 0.406 0.000 2.871 406 G HA2 0.785 4.744 3.960 -0.000 0.000 0.282 406 G HA3 0.785 4.744 3.960 -0.000 0.000 0.282 406 G C -0.583 174.575 174.900 0.430 0.000 1.212 406 G CA 0.224 45.553 45.100 0.382 0.000 0.812 406 G HN 0.835 nan 8.290 nan 0.000 0.547 407 T N -3.164 111.573 114.554 0.305 0.000 2.896 407 T HA 0.685 5.035 4.350 -0.000 0.000 0.297 407 T C -1.463 173.320 174.700 0.139 0.000 1.108 407 T CA -0.594 61.645 62.100 0.231 0.000 1.004 407 T CB 2.228 71.191 68.868 0.159 0.000 1.159 407 T HN 0.934 nan 8.240 nan 0.000 0.499 408 H N 1.055 120.099 119.070 -0.043 0.000 2.840 408 H HA 0.466 5.022 4.556 -0.000 0.000 0.340 408 H C -0.745 174.375 175.328 -0.348 0.000 1.004 408 H CA -0.533 55.355 56.048 -0.267 0.000 1.288 408 H CB 1.268 30.786 29.762 -0.408 0.000 1.607 408 H HN 0.726 nan 8.280 nan 0.000 0.522 409 N N 3.685 121.947 118.700 -0.731 0.000 2.458 409 N HA 0.430 5.170 4.740 -0.000 0.000 0.270 409 N C -0.332 174.865 175.510 -0.521 0.000 1.102 409 N CA 0.794 53.574 53.050 -0.450 0.000 0.967 409 N CB 1.128 39.417 38.487 -0.330 0.000 1.078 409 N HN 0.912 nan 8.380 nan 0.000 0.471 410 G N 1.945 110.582 108.800 -0.271 0.000 2.494 410 G HA2 0.189 4.149 3.960 -0.000 0.000 0.308 410 G HA3 0.189 4.149 3.960 -0.000 0.000 0.308 410 G C -1.998 172.922 174.900 0.034 0.000 1.263 410 G CA -0.483 44.525 45.100 -0.154 0.000 0.840 410 G HN 0.567 nan 8.290 nan 0.000 0.479 411 Q N -0.350 119.549 119.800 0.165 0.000 2.337 411 Q HA 0.684 5.024 4.340 -0.000 0.000 0.270 411 Q C -1.457 174.610 176.000 0.112 0.000 1.043 411 Q CA -0.687 55.181 55.803 0.108 0.000 0.794 411 Q CB 1.929 30.703 28.738 0.060 0.000 1.281 411 Q HN 0.456 nan 8.270 nan 0.000 0.446 412 I N 4.430 124.991 120.570 -0.015 0.000 2.339 412 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 412 I C 0.850 176.958 176.117 -0.014 0.000 0.994 412 I CA 0.279 61.522 61.300 -0.095 0.000 1.191 412 I CB 1.288 39.091 38.000 -0.328 0.000 1.343 412 I HN 1.025 nan 8.210 nan 0.000 0.458 413 G N 6.044 114.839 108.800 -0.008 0.000 2.550 413 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.277 413 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.277 413 G C 0.389 175.301 174.900 0.021 0.000 1.190 413 G CA 0.026 45.135 45.100 0.014 0.000 0.971 413 G HN 0.607 nan 8.290 nan 0.000 0.559 414 N N 2.211 120.927 118.700 0.027 0.000 2.279 414 N HA 0.213 4.953 4.740 -0.000 0.000 0.226 414 N C -0.125 175.401 175.510 0.026 0.000 1.126 414 N CA 0.235 53.299 53.050 0.023 0.000 0.846 414 N CB 0.119 38.618 38.487 0.019 0.000 1.050 414 N HN 0.462 nan 8.380 nan 0.000 0.502 415 D N 1.427 121.851 120.400 0.039 0.000 2.361 415 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 415 D C -2.032 174.278 176.300 0.016 0.000 1.200 415 D CA -1.085 52.938 54.000 0.039 0.000 0.915 415 D CB 0.300 41.157 40.800 0.096 0.000 1.170 415 D HN 0.037 nan 8.370 nan 0.000 0.444 416 P HA -0.006 nan 4.420 nan 0.000 0.269 416 P C 0.054 177.348 177.300 -0.011 0.000 1.215 416 P CA -0.305 62.788 63.100 -0.012 0.000 0.780 416 P CB 0.379 32.062 31.700 -0.029 0.000 0.898 417 N N 2.997 121.693 118.700 -0.007 0.000 2.454 417 N HA -0.001 4.739 4.740 -0.000 0.000 0.260 417 N C -0.380 175.126 175.510 -0.007 0.000 1.218 417 N CA 0.591 53.635 53.050 -0.009 0.000 0.904 417 N CB 0.178 38.653 38.487 -0.021 0.000 1.065 417 N HN 0.329 nan 8.380 nan 0.000 0.462 418 R N 1.344 121.846 120.500 0.004 0.000 2.774 418 R HA 0.262 4.601 4.340 -0.000 0.000 0.272 418 R C -1.322 175.013 176.300 0.059 0.000 1.000 418 R CA -0.789 55.342 56.100 0.051 0.000 0.906 418 R CB 1.415 31.756 30.300 0.068 0.000 1.227 418 R HN 0.518 nan 8.270 nan 0.000 0.468 419 D N 2.644 123.111 120.400 0.111 0.000 2.365 419 D HA 0.211 4.851 4.640 -0.000 0.000 0.237 419 D C -0.276 176.162 176.300 0.229 0.000 1.190 419 D CA 0.275 54.333 54.000 0.096 0.000 0.867 419 D CB 0.828 41.668 40.800 0.067 0.000 1.050 419 D HN 0.241 nan 8.370 nan 0.000 0.491 420 I N 2.436 123.141 120.570 0.225 0.000 2.392 420 I HA 0.128 4.298 4.170 -0.000 0.000 0.295 420 I C 0.120 176.437 176.117 0.334 0.000 0.985 420 I CA -0.875 60.629 61.300 0.341 0.000 1.221 420 I CB 1.450 39.630 38.000 0.300 0.000 1.366 420 I HN 0.025 nan 8.210 nan 0.000 0.467 421 L N 7.249 128.685 121.223 0.354 0.000 2.416 421 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 421 L C -0.198 176.839 176.870 0.278 0.000 1.161 421 L CA 0.491 55.520 54.840 0.316 0.000 0.845 421 L CB 0.535 42.752 42.059 0.264 0.000 1.119 421 L HN 0.463 nan 8.230 nan 0.000 0.464 422 I N 0.219 120.946 120.570 0.263 0.000 3.279 422 I HA 0.951 5.121 4.170 -0.000 0.000 0.315 422 I C -0.877 175.353 176.117 0.188 0.000 1.225 422 I CA -0.953 60.473 61.300 0.210 0.000 0.947 422 I CB 2.120 40.259 38.000 0.230 0.000 1.293 422 I HN 0.466 nan 8.210 nan 0.000 0.468 423 A N 1.460 124.344 122.820 0.108 0.000 2.355 423 A HA 0.902 5.222 4.320 -0.000 0.000 0.317 423 A C -0.635 177.009 177.584 0.099 0.000 1.094 423 A CA -0.438 51.666 52.037 0.112 0.000 0.764 423 A CB 1.299 20.321 19.000 0.038 0.000 1.230 423 A HN 0.933 nan 8.150 nan 0.000 0.448 424 S N 0.879 116.701 115.700 0.203 0.000 2.536 424 S HA 0.371 4.841 4.470 -0.000 0.000 0.271 424 S C 0.087 174.826 174.600 0.232 0.000 1.134 424 S CA -0.642 57.648 58.200 0.150 0.000 0.897 424 S CB 1.139 64.368 63.200 0.050 0.000 1.094 424 S HN 0.704 nan 8.310 nan 0.000 0.473 425 N N 1.727 120.562 118.700 0.226 0.000 2.467 425 N HA 0.081 4.820 4.740 -0.000 0.000 0.184 425 N C 1.059 176.768 175.510 0.333 0.000 1.106 425 N CA 0.237 53.510 53.050 0.372 0.000 0.892 425 N CB -0.012 38.643 38.487 0.281 0.000 0.969 425 N HN 0.780 nan 8.380 nan 0.000 0.454 426 W N 0.640 121.932 121.300 -0.014 0.000 2.350 426 W HA -0.235 4.425 4.660 -0.000 0.000 0.289 426 W C 0.815 177.327 176.519 -0.012 0.000 1.215 426 W CA 1.269 58.578 57.345 -0.060 0.000 1.236 426 W CB -0.192 29.147 29.460 -0.203 0.000 1.130 426 W HN 0.108 nan 8.180 nan 0.000 0.541 427 Y N -0.880 119.555 120.300 0.225 0.000 2.293 427 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 427 Y C 2.013 177.777 175.900 -0.227 0.000 1.137 427 Y CA 1.525 59.596 58.100 -0.048 0.000 1.202 427 Y CB -1.413 36.986 38.460 -0.102 0.000 0.990 427 Y HN -0.114 nan 8.280 nan 0.000 0.537 428 F N 0.269 120.267 119.950 0.081 0.000 2.333 428 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 428 F C 1.522 177.248 175.800 -0.124 0.000 1.083 428 F CA 1.059 59.054 58.000 -0.009 0.000 1.395 428 F CB -0.395 38.599 39.000 -0.009 0.000 1.056 428 F HN 0.135 nan 8.300 nan 0.000 0.529 429 N N -1.056 117.570 118.700 -0.123 0.000 2.322 429 N HA 0.003 4.743 4.740 -0.000 0.000 0.194 429 N C -0.121 174.990 175.510 -0.665 0.000 1.126 429 N CA 0.446 53.269 53.050 -0.379 0.000 0.845 429 N CB -0.191 38.004 38.487 -0.486 0.000 0.976 429 N HN 0.422 nan 8.380 nan 0.000 0.475 430 H N -0.717 118.173 119.070 -0.299 0.000 2.885 430 H HA 0.298 4.854 4.556 -0.000 0.000 0.237 430 H C 1.004 176.247 175.328 -0.140 0.000 1.229 430 H CA -0.162 55.713 56.048 -0.288 0.000 0.947 430 H CB 0.255 29.693 29.762 -0.540 0.000 2.223 430 H HN -0.063 nan 8.280 nan 0.000 0.628 431 L N 0.414 121.627 121.223 -0.017 0.000 2.622 431 L HA -0.027 4.313 4.340 -0.000 0.000 0.233 431 L C 1.272 178.138 176.870 -0.007 0.000 1.156 431 L CA 0.828 55.663 54.840 -0.008 0.000 0.866 431 L CB 0.029 42.087 42.059 -0.002 0.000 0.980 431 L HN 0.174 nan 8.230 nan 0.000 0.448 432 K N -0.807 119.590 120.400 -0.005 0.000 2.358 432 K HA 0.166 4.486 4.320 -0.000 0.000 0.197 432 K C -0.157 176.448 176.600 0.010 0.000 1.025 432 K CA 0.010 56.295 56.287 -0.004 0.000 1.104 432 K CB 0.147 32.638 32.500 -0.014 0.000 0.855 432 K HN 0.156 nan 8.250 nan 0.000 0.531 433 D N 1.463 121.879 120.400 0.026 0.000 2.372 433 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 433 D C 1.275 177.584 176.300 0.015 0.000 1.121 433 D CA -0.045 53.973 54.000 0.031 0.000 0.898 433 D CB 1.090 41.920 40.800 0.050 0.000 1.202 433 D HN -0.300 nan 8.370 nan 0.000 0.428 434 K N 0.683 121.092 120.400 0.015 0.000 2.020 434 K HA -0.064 4.256 4.320 -0.000 0.000 0.212 434 K C 0.297 176.897 176.600 0.001 0.000 1.050 434 K CA 1.261 57.554 56.287 0.010 0.000 0.929 434 K CB -0.000 32.509 32.500 0.015 0.000 0.714 434 K HN 0.361 nan 8.250 nan 0.000 0.443 435 I N 0.569 121.141 120.570 0.003 0.000 2.545 435 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 435 I C -1.558 174.555 176.117 -0.006 0.000 1.040 435 I CA -1.604 59.686 61.300 -0.016 0.000 1.068 435 I CB 1.687 39.676 38.000 -0.018 0.000 1.251 435 I HN -0.019 nan 8.210 nan 0.000 0.424 436 L N 5.224 126.421 121.223 -0.043 0.000 2.431 436 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 436 L C 0.909 177.692 176.870 -0.145 0.000 0.978 436 L CA -0.119 54.711 54.840 -0.016 0.000 0.822 436 L CB 2.206 44.253 42.059 -0.021 0.000 1.310 436 L HN 0.665 nan 8.230 nan 0.000 0.409 437 G N 1.173 109.931 108.800 -0.070 0.000 2.848 437 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.208 437 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.208 437 G C 0.869 175.438 174.900 -0.552 0.000 1.152 437 G CA 0.768 45.735 45.100 -0.222 0.000 0.789 437 G HN 0.837 nan 8.290 nan 0.000 0.531 438 C N -0.925 117.922 119.300 -0.756 0.000 2.791 438 C HA 0.332 4.792 4.460 -0.000 0.000 0.270 438 C C -0.162 174.561 174.990 -0.445 0.000 1.257 438 C CA -1.552 57.029 59.018 -0.728 0.000 1.699 438 C CB -0.516 26.607 27.740 -1.028 0.000 1.904 438 C HN 0.086 nan 8.230 nan 0.000 0.603 439 D N 0.834 120.917 120.400 -0.529 0.000 2.277 439 D HA 0.404 5.044 4.640 -0.000 0.000 0.249 439 D C -0.916 175.048 176.300 -0.560 0.000 1.134 439 D CA 0.468 54.234 54.000 -0.391 0.000 0.863 439 D CB 0.519 41.120 40.800 -0.333 0.000 1.143 439 D HN 0.585 nan 8.370 nan 0.000 0.458 440 W N 2.157 123.367 121.300 -0.149 0.000 2.785 440 W HA 0.333 4.993 4.660 -0.000 0.000 0.333 440 W C -0.567 175.955 176.519 0.005 0.000 1.062 440 W CA -0.990 56.297 57.345 -0.096 0.000 1.233 440 W CB 0.838 30.301 29.460 0.005 0.000 1.413 440 W HN 0.217 nan 8.180 nan 0.000 0.489 441 Y N 2.154 122.653 120.300 0.331 0.000 2.316 441 Y HA 0.347 4.897 4.550 -0.000 0.000 0.331 441 Y C -0.165 175.886 175.900 0.252 0.000 1.083 441 Y CA -0.917 57.371 58.100 0.313 0.000 1.206 441 Y CB 0.290 38.906 38.460 0.260 0.000 1.195 441 Y HN 0.134 nan 8.280 nan 0.000 0.497 442 F N 2.561 122.610 119.950 0.164 0.000 2.308 442 F HA 0.411 4.938 4.527 -0.000 0.000 0.370 442 F C -0.446 175.406 175.800 0.087 0.000 1.100 442 F CA -1.119 56.860 58.000 -0.034 0.000 1.108 442 F CB 0.734 39.457 39.000 -0.462 0.000 1.293 442 F HN 0.067 nan 8.300 nan 0.000 0.478 443 V N 6.421 126.501 119.914 0.277 0.000 2.311 443 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 443 V C -2.149 174.276 176.094 0.552 0.000 1.022 443 V CA -1.744 60.666 62.300 0.183 0.000 0.830 443 V CB 1.016 32.725 31.823 -0.190 0.000 1.012 443 V HN 0.418 nan 8.190 nan 0.000 0.452 444 P HA 0.287 nan 4.420 nan 0.000 0.287 444 P C -0.092 177.569 177.300 0.603 0.000 1.270 444 P CA -0.355 63.035 63.100 0.483 0.000 0.844 444 P CB 1.057 32.964 31.700 0.345 0.000 1.068 445 T N 2.160 116.889 114.554 0.292 0.000 2.934 445 T HA 0.096 4.446 4.350 -0.000 0.000 0.306 445 T C -0.030 174.767 174.700 0.161 0.000 1.042 445 T CA 0.820 62.910 62.100 -0.018 0.000 1.145 445 T CB -0.284 68.451 68.868 -0.221 0.000 0.982 445 T HN 0.451 nan 8.240 nan 0.000 0.544 446 D N 1.263 121.774 120.400 0.185 0.000 2.947 446 D HA 0.084 4.723 4.640 -0.000 0.000 0.224 446 D C 0.887 177.232 176.300 0.075 0.000 1.230 446 D CA -0.459 53.592 54.000 0.085 0.000 0.871 446 D CB 1.642 42.358 40.800 -0.139 0.000 1.671 446 D HN 0.700 nan 8.370 nan 0.000 0.507 447 E N 1.549 121.777 120.200 0.046 0.000 2.338 447 E HA -0.052 4.298 4.350 -0.000 0.000 0.197 447 E C 1.257 177.941 176.600 0.140 0.000 1.007 447 E CA 0.672 57.131 56.400 0.099 0.000 0.849 447 E CB -0.031 29.724 29.700 0.090 0.000 0.774 447 E HN 0.402 nan 8.360 nan 0.000 0.506 448 G N 0.546 109.393 108.800 0.077 0.000 2.920 448 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 448 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 448 G C -0.422 174.481 174.900 0.005 0.000 1.159 448 G CA -0.321 44.791 45.100 0.021 0.000 0.784 448 G HN 0.288 nan 8.290 nan 0.000 0.535 449 W N 1.544 122.772 121.300 -0.120 0.000 2.687 449 W HA 0.569 5.228 4.660 -0.000 0.000 0.328 449 W C -1.499 175.100 176.519 0.133 0.000 1.012 449 W CA -0.755 56.575 57.345 -0.025 0.000 1.262 449 W CB 1.406 30.890 29.460 0.039 0.000 1.331 449 W HN -0.204 nan 8.180 nan 0.000 0.433 450 T N 5.707 120.338 114.554 0.129 0.000 2.829 450 T HA 0.272 4.622 4.350 -0.000 0.000 0.280 450 T C 0.082 174.804 174.700 0.036 0.000 0.999 450 T CA -0.517 61.699 62.100 0.194 0.000 0.983 450 T CB 1.166 70.080 68.868 0.077 0.000 0.968 450 T HN 0.212 nan 8.240 nan 0.000 0.446 451 N N 3.228 122.062 118.700 0.223 0.000 2.513 451 N HA 0.122 4.862 4.740 -0.000 0.000 0.268 451 N C -0.010 175.484 175.510 -0.028 0.000 1.180 451 N CA -0.042 53.108 53.050 0.167 0.000 0.948 451 N CB 0.657 39.315 38.487 0.284 0.000 1.083 451 N HN 0.582 nan 8.380 nan 0.000 0.455 452 D N 0.000 120.250 120.400 -0.250 0.000 6.856 452 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 452 D CA 0.000 53.750 54.000 -0.416 0.000 0.868 452 D CB 0.000 40.217 40.800 -0.972 0.000 0.688 452 D HN 0.000 nan 8.370 nan 0.000 0.683