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 1bo6_1_A DATA FIRST_RESID 6 DATA SEQUENCE PEYYEVFGEF RGVLMDKRFT KYWEDVEMFL ARPDDLVIAT YPKSGTTWIS DATA SEQUENCE EVVYMIYKEG XXXXXXXDAI FNRIPYLECR NEDLINGIKQ LKEKESPRIV DATA SEQUENCE KTHLPPKLLP ASFWEKNCKM IYLCRNAKDV AVSYYYFLLM ITSYPNPKSF DATA SEQUENCE SEFVEKFMQG QVPYGSWYDH VKAWWEKSKN SRVLFMFYED MKEDIRREVV DATA SEQUENCE KLIEFLERKP SAELVDRIIQ HTSFQEMKNN PSTNYTMMPE EMMNQKVSPF DATA SEQUENCE MRKGIIGDWK NHFPEALRER FDEHYKQQMK DCTVKFRME 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.299 177.300 -0.002 0.000 1.155 6 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 6 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 7 E N 0.037 120.248 120.200 0.019 0.000 2.392 7 E HA 0.042 4.392 4.350 0.001 0.000 0.259 7 E C 0.595 177.224 176.600 0.049 0.000 1.108 7 E CA -0.123 56.317 56.400 0.066 0.000 0.916 7 E CB 0.760 30.517 29.700 0.095 0.000 0.989 7 E HN 0.543 nan 8.360 nan 0.000 0.432 8 Y N 2.017 122.284 120.300 -0.056 0.000 2.081 8 Y HA -0.312 4.239 4.550 0.001 0.000 0.280 8 Y C 1.380 177.161 175.900 -0.199 0.000 1.163 8 Y CA 1.927 59.943 58.100 -0.139 0.000 1.135 8 Y CB -0.142 38.169 38.460 -0.247 0.000 0.970 8 Y HN 0.539 nan 8.280 nan 0.000 0.498 9 Y N 0.229 120.653 120.300 0.207 0.000 2.502 9 Y HA 0.042 4.593 4.550 0.001 0.000 0.295 9 Y C 1.943 177.842 175.900 -0.001 0.000 1.193 9 Y CA 0.436 58.601 58.100 0.107 0.000 1.295 9 Y CB -0.243 38.312 38.460 0.158 0.000 1.059 9 Y HN 0.291 nan 8.280 nan 0.000 0.514 10 E N -0.991 119.228 120.200 0.033 0.000 2.166 10 E HA -0.049 4.301 4.350 0.001 0.000 0.192 10 E C 1.911 178.423 176.600 -0.146 0.000 0.967 10 E CA 0.689 57.076 56.400 -0.023 0.000 0.840 10 E CB 0.211 29.897 29.700 -0.023 0.000 0.795 10 E HN 0.234 nan 8.360 nan 0.000 0.470 11 V N 0.686 120.407 119.914 -0.322 0.000 2.446 11 V HA -0.053 4.067 4.120 0.001 0.000 0.244 11 V C 0.501 176.131 176.094 -0.773 0.000 1.039 11 V CA 1.065 62.994 62.300 -0.619 0.000 1.045 11 V CB -0.162 31.082 31.823 -0.965 0.000 0.681 11 V HN 0.027 nan 8.190 nan 0.000 0.459 12 F N 0.022 119.788 119.950 -0.306 0.000 2.469 12 F HA 0.771 5.299 4.527 0.002 0.000 0.332 12 F C 0.543 176.320 175.800 -0.038 0.000 1.103 12 F CA -0.967 56.865 58.000 -0.280 0.000 0.979 12 F CB 1.480 40.166 39.000 -0.524 0.000 1.137 12 F HN -0.016 nan 8.300 nan 0.000 0.463 13 G N 1.226 110.135 108.800 0.183 0.000 2.638 13 G HA2 0.467 4.428 3.960 0.001 0.000 0.302 13 G HA3 0.467 4.428 3.960 0.001 0.000 0.302 13 G C -1.686 173.309 174.900 0.159 0.000 1.365 13 G CA -0.751 44.452 45.100 0.172 0.000 0.987 13 G HN 0.491 nan 8.290 nan 0.000 0.495 14 E N 0.514 120.799 120.200 0.141 0.000 2.351 14 E HA 0.368 4.719 4.350 0.001 0.000 0.266 14 E C -1.291 175.382 176.600 0.121 0.000 1.031 14 E CA -0.118 56.347 56.400 0.108 0.000 0.911 14 E CB 0.408 30.139 29.700 0.051 0.000 0.986 14 E HN 0.263 nan 8.360 nan 0.000 0.446 15 F N 5.002 124.912 119.950 -0.067 0.000 2.500 15 F HA 0.387 4.914 4.527 0.001 0.000 0.349 15 F C -0.161 175.548 175.800 -0.153 0.000 1.127 15 F CA -0.704 57.212 58.000 -0.140 0.000 0.998 15 F CB 0.578 39.441 39.000 -0.228 0.000 1.237 15 F HN 0.577 nan 8.300 nan 0.000 0.439 16 R N 4.304 124.412 120.500 -0.653 0.000 3.333 16 R HA -0.200 4.140 4.340 0.001 0.000 0.256 16 R C 1.030 177.213 176.300 -0.196 0.000 1.010 16 R CA 0.879 56.684 56.100 -0.493 0.000 0.680 16 R CB -1.666 28.224 30.300 -0.684 0.000 1.102 16 R HN 1.420 nan 8.270 nan 0.000 0.440 17 G N -1.696 107.034 108.800 -0.116 0.000 2.184 17 G HA2 -0.329 3.632 3.960 0.001 0.000 0.264 17 G HA3 -0.329 3.632 3.960 0.001 0.000 0.264 17 G C 0.069 174.987 174.900 0.031 0.000 0.975 17 G CA 0.176 45.257 45.100 -0.032 0.000 0.642 17 G HN 0.341 nan 8.290 nan 0.000 0.536 18 V N 1.253 121.199 119.914 0.054 0.000 2.407 18 V HA 0.618 4.738 4.120 0.001 0.000 0.291 18 V C 0.448 176.612 176.094 0.116 0.000 1.018 18 V CA -0.930 61.442 62.300 0.120 0.000 0.842 18 V CB 1.659 33.588 31.823 0.176 0.000 0.996 18 V HN 0.437 nan 8.190 nan 0.000 0.426 19 L N 6.640 127.925 121.223 0.103 0.000 2.513 19 L HA 0.320 4.661 4.340 0.001 0.000 0.272 19 L C -0.109 176.767 176.870 0.009 0.000 1.187 19 L CA 1.404 56.294 54.840 0.084 0.000 0.895 19 L CB 0.043 42.148 42.059 0.077 0.000 1.147 19 L HN 0.570 nan 8.230 nan 0.000 0.483 20 M N 3.342 122.955 119.600 0.022 0.000 2.631 20 M HA 0.279 4.760 4.480 0.001 0.000 0.288 20 M C -0.941 175.374 176.300 0.024 0.000 1.260 20 M CA -0.782 54.478 55.300 -0.068 0.000 0.842 20 M CB 1.670 34.219 32.600 -0.085 0.000 1.743 20 M HN 0.497 nan 8.290 nan 0.000 0.461 21 D N 1.984 122.327 120.400 -0.094 0.000 2.358 21 D HA 0.084 4.725 4.640 0.001 0.000 0.258 21 D C 0.648 176.808 176.300 -0.234 0.000 1.223 21 D CA 0.366 54.242 54.000 -0.207 0.000 0.886 21 D CB 0.999 41.359 40.800 -0.735 0.000 1.120 21 D HN 0.446 nan 8.370 nan 0.000 0.482 22 K N 3.084 123.379 120.400 -0.176 0.000 2.286 22 K HA -0.166 4.155 4.320 0.001 0.000 0.203 22 K C 1.738 178.288 176.600 -0.083 0.000 1.045 22 K CA 0.851 57.069 56.287 -0.115 0.000 0.935 22 K CB 0.225 32.662 32.500 -0.105 0.000 0.737 22 K HN 0.410 nan 8.250 nan 0.000 0.460 23 R N -0.276 120.164 120.500 -0.100 0.000 2.148 23 R HA -0.031 4.310 4.340 0.001 0.000 0.223 23 R C 1.591 178.091 176.300 0.333 0.000 1.088 23 R CA 0.777 56.919 56.100 0.068 0.000 0.985 23 R CB -0.011 30.326 30.300 0.062 0.000 0.880 23 R HN 0.115 nan 8.270 nan 0.000 0.451 24 F N -0.191 119.785 119.950 0.043 0.000 2.743 24 F HA 0.065 4.592 4.527 0.001 0.000 0.297 24 F C 2.088 177.956 175.800 0.114 0.000 1.131 24 F CA 0.734 58.783 58.000 0.081 0.000 1.426 24 F CB -0.463 38.589 39.000 0.085 0.000 1.116 24 F HN 0.017 nan 8.300 nan 0.000 0.583 25 T N -3.952 110.680 114.554 0.131 0.000 2.985 25 T HA 0.077 4.427 4.350 0.001 0.000 0.254 25 T C 1.806 176.468 174.700 -0.065 0.000 1.021 25 T CA 0.033 62.065 62.100 -0.114 0.000 0.957 25 T CB 0.128 68.608 68.868 -0.646 0.000 1.047 25 T HN 0.098 nan 8.240 nan 0.000 0.511 26 K N 1.000 121.351 120.400 -0.082 0.000 2.063 26 K HA -0.118 4.202 4.320 0.001 0.000 0.208 26 K C 0.059 176.410 176.600 -0.415 0.000 1.048 26 K CA 1.392 57.497 56.287 -0.305 0.000 0.928 26 K CB -0.189 32.014 32.500 -0.496 0.000 0.713 26 K HN 0.521 nan 8.250 nan 0.000 0.442 27 Y N -0.688 119.680 120.300 0.112 0.000 2.722 27 Y HA 0.117 4.667 4.550 0.001 0.000 0.314 27 Y C 0.626 176.591 175.900 0.109 0.000 1.008 27 Y CA -1.090 57.069 58.100 0.098 0.000 1.294 27 Y CB -0.336 38.156 38.460 0.053 0.000 1.231 27 Y HN 0.218 nan 8.280 nan 0.000 0.558 28 W N 1.525 122.853 121.300 0.046 0.000 2.331 28 W HA -0.239 4.422 4.660 0.001 0.000 0.291 28 W C 0.569 177.163 176.519 0.124 0.000 1.214 28 W CA 2.217 59.583 57.345 0.035 0.000 1.228 28 W CB 0.258 29.691 29.460 -0.046 0.000 1.135 28 W HN 0.408 nan 8.180 nan 0.000 0.537 29 E N 0.420 120.715 120.200 0.157 0.000 2.219 29 E HA -0.238 4.112 4.350 0.001 0.000 0.198 29 E C 1.393 177.977 176.600 -0.027 0.000 0.998 29 E CA 1.844 58.294 56.400 0.083 0.000 0.818 29 E CB -0.724 29.058 29.700 0.136 0.000 0.741 29 E HN 0.181 nan 8.360 nan 0.000 0.477 30 D N -0.407 119.975 120.400 -0.031 0.000 2.183 30 D HA -0.072 4.569 4.640 0.001 0.000 0.203 30 D C 1.826 178.065 176.300 -0.103 0.000 0.969 30 D CA 0.655 54.634 54.000 -0.036 0.000 0.842 30 D CB -0.017 40.781 40.800 -0.004 0.000 0.957 30 D HN 0.091 nan 8.370 nan 0.000 0.484 31 V N 0.740 120.447 119.914 -0.345 0.000 2.379 31 V HA -0.114 4.007 4.120 0.001 0.000 0.243 31 V C 2.363 178.234 176.094 -0.371 0.000 1.035 31 V CA 1.132 63.139 62.300 -0.487 0.000 1.035 31 V CB -0.337 30.833 31.823 -1.088 0.000 0.673 31 V HN 0.118 nan 8.190 nan 0.000 0.457 32 E N 0.076 119.970 120.200 -0.509 0.000 2.070 32 E HA -0.217 4.134 4.350 0.001 0.000 0.197 32 E C 1.857 178.455 176.600 -0.004 0.000 1.004 32 E CA 1.409 57.725 56.400 -0.139 0.000 0.805 32 E CB -0.096 29.616 29.700 0.021 0.000 0.744 32 E HN 0.399 nan 8.360 nan 0.000 0.451 33 M N 0.167 119.757 119.600 -0.017 0.000 2.505 33 M HA 0.087 4.568 4.480 0.001 0.000 0.230 33 M C 0.273 176.556 176.300 -0.028 0.000 1.153 33 M CA -0.093 55.204 55.300 -0.005 0.000 0.997 33 M CB -0.872 31.724 32.600 -0.006 0.000 1.606 33 M HN -0.062 nan 8.290 nan 0.000 0.481 34 F N 2.376 122.232 119.950 -0.156 0.000 2.629 34 F HA 0.116 4.644 4.527 0.001 0.000 0.377 34 F C -0.025 175.634 175.800 -0.235 0.000 1.101 34 F CA -0.354 57.532 58.000 -0.189 0.000 1.301 34 F CB 0.464 39.335 39.000 -0.215 0.000 1.062 34 F HN 0.081 nan 8.300 nan 0.000 0.583 35 L N 7.272 127.874 121.223 -1.035 0.000 2.255 35 L HA 0.608 4.949 4.340 0.001 0.000 0.289 35 L C -0.274 176.035 176.870 -0.935 0.000 1.046 35 L CA -0.173 54.218 54.840 -0.748 0.000 0.816 35 L CB 0.199 41.960 42.059 -0.498 0.000 1.197 35 L HN 0.734 nan 8.230 nan 0.000 0.427 36 A N 5.966 128.437 122.820 -0.581 0.000 2.271 36 A HA 0.784 5.105 4.320 0.001 0.000 0.288 36 A C -0.142 177.342 177.584 -0.168 0.000 1.094 36 A CA -0.557 51.247 52.037 -0.388 0.000 0.828 36 A CB 0.547 19.241 19.000 -0.509 0.000 1.091 36 A HN 0.778 nan 8.150 nan 0.000 0.493 37 R N 0.855 121.346 120.500 -0.014 0.000 2.637 37 R HA 0.374 4.715 4.340 0.001 0.000 0.291 37 R C -2.138 174.205 176.300 0.070 0.000 0.963 37 R CA -1.817 54.290 56.100 0.013 0.000 0.901 37 R CB 1.245 31.564 30.300 0.030 0.000 1.160 37 R HN 0.388 nan 8.270 nan 0.000 0.457 38 P HA -0.245 nan 4.420 nan 0.000 0.218 38 P C 0.386 177.736 177.300 0.083 0.000 1.154 38 P CA 1.533 64.671 63.100 0.064 0.000 0.872 38 P CB 0.125 31.848 31.700 0.038 0.000 0.790 39 D N -2.194 118.253 120.400 0.079 0.000 2.325 39 D HA -0.004 4.637 4.640 0.001 0.000 0.234 39 D C -0.185 176.197 176.300 0.137 0.000 1.122 39 D CA -0.011 54.042 54.000 0.088 0.000 0.850 39 D CB -0.879 39.959 40.800 0.063 0.000 0.921 39 D HN 0.066 nan 8.370 nan 0.000 0.513 40 D N 0.834 121.339 120.400 0.175 0.000 2.382 40 D HA 0.230 4.871 4.640 0.001 0.000 0.245 40 D C -0.310 176.096 176.300 0.178 0.000 1.120 40 D CA -0.326 53.809 54.000 0.224 0.000 0.890 40 D CB 1.486 42.520 40.800 0.390 0.000 1.201 40 D HN 0.142 nan 8.370 nan 0.000 0.433 41 L N 3.179 124.480 121.223 0.130 0.000 2.319 41 L HA 0.338 4.679 4.340 0.001 0.000 0.281 41 L C -1.167 175.680 176.870 -0.039 0.000 1.005 41 L CA -0.640 54.252 54.840 0.088 0.000 0.828 41 L CB 1.601 43.755 42.059 0.157 0.000 1.227 41 L HN 0.067 nan 8.230 nan 0.000 0.415 42 V N 6.706 126.542 119.914 -0.130 0.000 2.432 42 V HA 0.380 4.500 4.120 0.001 0.000 0.275 42 V C 0.311 176.287 176.094 -0.197 0.000 1.043 42 V CA -0.256 61.873 62.300 -0.286 0.000 0.925 42 V CB 1.258 32.769 31.823 -0.519 0.000 0.985 42 V HN 0.590 nan 8.190 nan 0.000 0.466 43 I N 4.773 125.214 120.570 -0.216 0.000 2.371 43 I HA 0.602 4.773 4.170 0.001 0.000 0.282 43 I C 0.294 176.239 176.117 -0.287 0.000 1.031 43 I CA -0.244 60.924 61.300 -0.220 0.000 1.180 43 I CB 1.323 39.220 38.000 -0.172 0.000 1.336 43 I HN 0.685 nan 8.210 nan 0.000 0.467 44 A N 4.845 127.441 122.820 -0.374 0.000 2.330 44 A HA 0.913 5.234 4.320 0.001 0.000 0.327 44 A C -0.079 177.213 177.584 -0.487 0.000 1.155 44 A CA -0.383 51.411 52.037 -0.404 0.000 0.803 44 A CB 1.383 19.994 19.000 -0.648 0.000 1.208 44 A HN 0.683 nan 8.150 nan 0.000 0.477 45 T N -1.099 113.301 114.554 -0.257 0.000 2.821 45 T HA 0.541 4.892 4.350 0.001 0.000 0.306 45 T C -1.039 173.641 174.700 -0.034 0.000 1.313 45 T CA -0.505 61.409 62.100 -0.310 0.000 1.012 45 T CB 0.804 69.539 68.868 -0.221 0.000 1.298 45 T HN 0.761 nan 8.240 nan 0.000 0.502 46 Y N 2.279 122.406 120.300 -0.289 0.000 2.299 46 Y HA 0.512 5.063 4.550 0.001 0.000 0.326 46 Y C -2.436 173.246 175.900 -0.364 0.000 1.164 46 Y CA -2.016 55.817 58.100 -0.444 0.000 1.234 46 Y CB 1.036 39.333 38.460 -0.272 0.000 1.219 46 Y HN 0.485 nan 8.280 nan 0.000 0.497 47 P HA -0.105 nan 4.420 nan 0.000 0.263 47 P C -0.882 176.219 177.300 -0.331 0.000 1.175 47 P CA 0.796 63.316 63.100 -0.966 0.000 0.761 47 P CB 0.295 31.369 31.700 -1.043 0.000 0.794 48 K N 0.071 120.229 120.400 -0.403 0.000 3.192 48 K HA -0.117 4.204 4.320 0.001 0.000 0.278 48 K C 0.264 176.815 176.600 -0.081 0.000 1.164 48 K CA 0.737 56.890 56.287 -0.224 0.000 0.816 48 K CB -2.970 29.441 32.500 -0.149 0.000 1.256 48 K HN 0.433 nan 8.250 nan 0.000 0.497 49 S N -0.733 114.939 115.700 -0.046 0.000 2.540 49 S HA 0.354 4.825 4.470 0.001 0.000 0.218 49 S C 1.169 175.795 174.600 0.043 0.000 0.977 49 S CA 0.299 58.494 58.200 -0.008 0.000 0.918 49 S CB 1.095 64.326 63.200 0.051 0.000 0.806 49 S HN 0.781 nan 8.310 nan 0.000 0.496 50 G N 1.511 110.369 108.800 0.097 0.000 2.141 50 G HA2 -0.232 3.729 3.960 0.001 0.000 0.164 50 G HA3 -0.232 3.729 3.960 0.001 0.000 0.164 50 G C 0.619 175.680 174.900 0.268 0.000 1.009 50 G CA 0.214 45.528 45.100 0.356 0.000 0.677 50 G HN 0.399 nan 8.290 nan 0.000 0.508 51 T N 0.478 115.112 114.554 0.134 0.000 2.699 51 T HA -0.174 4.177 4.350 0.001 0.000 0.268 51 T C 2.507 177.300 174.700 0.155 0.000 1.036 51 T CA 2.373 64.520 62.100 0.080 0.000 1.147 51 T CB -0.486 68.410 68.868 0.046 0.000 0.862 51 T HN 0.463 nan 8.240 nan 0.000 0.446 52 T N 0.591 115.308 114.554 0.272 0.000 2.746 52 T HA -0.121 4.230 4.350 0.001 0.000 0.267 52 T C 1.462 176.360 174.700 0.331 0.000 1.039 52 T CA 1.077 63.367 62.100 0.315 0.000 1.142 52 T CB -0.380 68.778 68.868 0.484 0.000 0.866 52 T HN 0.464 nan 8.240 nan 0.000 0.444 53 W N 1.771 123.166 121.300 0.157 0.000 2.353 53 W HA 0.030 4.691 4.660 0.001 0.000 0.319 53 W C 2.021 178.587 176.519 0.078 0.000 1.207 53 W CA 0.077 57.496 57.345 0.124 0.000 1.291 53 W CB -1.133 28.421 29.460 0.156 0.000 1.159 53 W HN 0.233 nan 8.180 nan 0.000 0.478 54 I N 0.322 120.985 120.570 0.155 0.000 2.614 54 I HA -0.262 3.908 4.170 0.001 0.000 0.258 54 I C 2.307 178.444 176.117 0.032 0.000 1.189 54 I CA 1.465 62.741 61.300 -0.040 0.000 1.462 54 I CB -0.334 37.585 38.000 -0.135 0.000 1.092 54 I HN -0.187 nan 8.210 nan 0.000 0.442 55 S N 0.400 116.145 115.700 0.075 0.000 2.355 55 S HA -0.206 4.265 4.470 0.001 0.000 0.222 55 S C 1.829 176.492 174.600 0.106 0.000 1.031 55 S CA 1.488 59.719 58.200 0.052 0.000 0.993 55 S CB -0.200 63.022 63.200 0.036 0.000 0.859 55 S HN 0.469 nan 8.310 nan 0.000 0.453 56 E N 1.274 121.564 120.200 0.150 0.000 2.106 56 E HA -0.072 4.279 4.350 0.001 0.000 0.192 56 E C 1.859 178.606 176.600 0.245 0.000 0.984 56 E CA 0.876 57.390 56.400 0.191 0.000 0.806 56 E CB -0.370 29.436 29.700 0.175 0.000 0.750 56 E HN 0.234 nan 8.360 nan 0.000 0.458 57 V N -0.308 119.730 119.914 0.206 0.000 2.295 57 V HA -0.245 3.876 4.120 0.001 0.000 0.246 57 V C 2.368 178.558 176.094 0.159 0.000 1.049 57 V CA 1.657 64.059 62.300 0.170 0.000 1.024 57 V CB -0.448 31.418 31.823 0.072 0.000 0.648 57 V HN 0.188 nan 8.190 nan 0.000 0.447 58 V N -1.041 118.953 119.914 0.134 0.000 2.343 58 V HA -0.296 3.824 4.120 0.001 0.000 0.247 58 V C 2.183 178.378 176.094 0.168 0.000 1.051 58 V CA 2.385 64.776 62.300 0.150 0.000 1.036 58 V CB -0.823 31.045 31.823 0.075 0.000 0.654 58 V HN 0.652 nan 8.190 nan 0.000 0.451 59 Y N 0.103 120.410 120.300 0.011 0.000 2.181 59 Y HA -0.239 4.311 4.550 0.001 0.000 0.288 59 Y C 2.534 178.496 175.900 0.104 0.000 1.146 59 Y CA 1.824 59.919 58.100 -0.007 0.000 1.164 59 Y CB -0.190 38.257 38.460 -0.022 0.000 0.982 59 Y HN 0.122 nan 8.280 nan 0.000 0.515 60 M N -0.604 119.124 119.600 0.214 0.000 2.149 60 M HA -0.242 4.239 4.480 0.001 0.000 0.261 60 M C 2.089 178.429 176.300 0.067 0.000 1.064 60 M CA 1.775 57.154 55.300 0.132 0.000 1.102 60 M CB -0.495 32.218 32.600 0.190 0.000 1.369 60 M HN 0.344 nan 8.290 nan 0.000 0.408 61 I N -1.279 119.364 120.570 0.121 0.000 2.252 61 I HA -0.293 3.878 4.170 0.001 0.000 0.245 61 I C 2.168 178.325 176.117 0.066 0.000 1.102 61 I CA 1.315 62.675 61.300 0.101 0.000 1.385 61 I CB -0.481 37.605 38.000 0.145 0.000 1.064 61 I HN 0.154 nan 8.210 nan 0.000 0.414 62 Y N 1.326 121.554 120.300 -0.119 0.000 2.224 62 Y HA -0.153 4.397 4.550 0.001 0.000 0.289 62 Y C 2.139 177.917 175.900 -0.204 0.000 1.146 62 Y CA 1.240 59.241 58.100 -0.166 0.000 1.182 62 Y CB -0.214 38.109 38.460 -0.228 0.000 0.983 62 Y HN 0.028 nan 8.280 nan 0.000 0.524 63 K N 0.517 120.849 120.400 -0.114 0.000 2.437 63 K HA -0.000 4.321 4.320 0.001 0.000 0.198 63 K C -0.201 176.355 176.600 -0.074 0.000 1.024 63 K CA 0.327 56.532 56.287 -0.137 0.000 1.148 63 K CB 0.239 32.608 32.500 -0.219 0.000 0.860 63 K HN 0.219 nan 8.250 nan 0.000 0.515 64 E N 0.134 120.302 120.200 -0.052 0.000 2.389 64 E HA -0.197 4.154 4.350 0.001 0.000 0.243 64 E C 0.472 177.058 176.600 -0.023 0.000 1.154 64 E CA 1.125 57.504 56.400 -0.035 0.000 0.723 64 E CB -2.196 27.480 29.700 -0.041 0.000 1.261 64 E HN 0.676 nan 8.360 nan 0.000 0.390 74 A N 2.449 124.941 122.820 -0.546 0.000 2.531 74 A HA 0.188 4.509 4.320 0.001 0.000 0.236 74 A C 1.751 178.818 177.584 -0.862 0.000 1.062 74 A CA -0.025 51.472 52.037 -0.899 0.000 0.760 74 A CB 0.085 18.053 19.000 -1.719 0.000 0.995 74 A HN 0.716 nan 8.150 nan 0.000 0.501 75 I N 1.454 121.579 120.570 -0.741 0.000 2.361 75 I HA -0.232 3.939 4.170 0.001 0.000 0.251 75 I C 1.705 177.605 176.117 -0.362 0.000 1.133 75 I CA 1.742 62.743 61.300 -0.499 0.000 1.413 75 I CB -0.160 37.640 38.000 -0.333 0.000 1.073 75 I HN 0.838 nan 8.210 nan 0.000 0.424 76 F N -0.236 119.558 119.950 -0.260 0.000 2.699 76 F HA 0.052 4.580 4.527 0.001 0.000 0.298 76 F C 1.655 177.406 175.800 -0.081 0.000 1.154 76 F CA 0.350 58.282 58.000 -0.114 0.000 1.457 76 F CB -1.099 37.867 39.000 -0.057 0.000 1.106 76 F HN 0.042 nan 8.300 nan 0.000 0.585 77 N N 0.732 119.295 118.700 -0.229 0.000 2.482 77 N HA 0.087 4.828 4.740 0.001 0.000 0.179 77 N C 1.774 177.215 175.510 -0.116 0.000 1.039 77 N CA 0.460 53.441 53.050 -0.114 0.000 0.884 77 N CB -0.186 38.172 38.487 -0.215 0.000 1.113 77 N HN 0.275 nan 8.380 nan 0.000 0.440 78 R N 0.208 120.575 120.500 -0.221 0.000 2.092 78 R HA 0.170 4.511 4.340 0.001 0.000 0.231 78 R C 0.116 176.362 176.300 -0.090 0.000 1.119 78 R CA 0.851 56.833 56.100 -0.197 0.000 0.970 78 R CB 0.191 30.183 30.300 -0.513 0.000 0.864 78 R HN 0.133 nan 8.270 nan 0.000 0.440 79 I N 1.798 122.309 120.570 -0.099 0.000 2.537 79 I HA 0.239 4.410 4.170 0.001 0.000 0.276 79 I C -2.483 173.639 176.117 0.009 0.000 1.063 79 I CA -2.489 58.787 61.300 -0.040 0.000 1.144 79 I CB 1.916 39.878 38.000 -0.063 0.000 1.252 79 I HN -0.256 nan 8.210 nan 0.000 0.480 80 P HA -0.134 nan 4.420 nan 0.000 0.265 80 P C -0.774 176.583 177.300 0.095 0.000 1.193 80 P CA 0.069 63.213 63.100 0.075 0.000 0.765 80 P CB 0.219 31.952 31.700 0.055 0.000 0.823 81 Y N 5.348 125.624 120.300 -0.041 0.000 2.616 81 Y HA 0.089 4.640 4.550 0.002 0.000 0.350 81 Y C 1.172 176.985 175.900 -0.146 0.000 1.119 81 Y CA -1.170 56.872 58.100 -0.097 0.000 1.467 81 Y CB -0.960 37.465 38.460 -0.058 0.000 1.287 81 Y HN 0.271 nan 8.280 nan 0.000 0.504 82 L N 3.776 125.040 121.223 0.069 0.000 2.107 82 L HA -0.337 4.004 4.340 0.001 0.000 0.242 82 L C 2.279 179.012 176.870 -0.228 0.000 1.115 82 L CA 2.852 57.616 54.840 -0.126 0.000 0.842 82 L CB -0.493 41.486 42.059 -0.133 0.000 0.941 82 L HN 0.704 nan 8.230 nan 0.000 0.448 83 E N -0.737 119.330 120.200 -0.222 0.000 2.502 83 E HA -0.042 4.309 4.350 0.001 0.000 0.194 83 E C 0.820 176.940 176.600 -0.800 0.000 1.062 83 E CA 0.299 56.505 56.400 -0.323 0.000 0.867 83 E CB -1.224 28.474 29.700 -0.004 0.000 0.888 83 E HN 0.475 nan 8.360 nan 0.000 0.510 84 C N 2.083 120.680 119.300 -1.171 0.000 2.648 84 C HA 0.428 4.889 4.460 0.001 0.000 0.419 84 C C 0.261 174.817 174.990 -0.722 0.000 1.352 84 C CA -0.128 57.991 59.018 -1.498 0.000 1.816 84 C CB -0.898 26.074 27.740 -1.280 0.000 2.598 84 C HN 0.507 nan 8.230 nan 0.000 0.598 85 R N 4.123 124.324 120.500 -0.498 0.000 2.536 85 R HA 0.380 4.721 4.340 0.001 0.000 0.269 85 R C -1.307 175.107 176.300 0.191 0.000 1.113 85 R CA -0.110 55.955 56.100 -0.058 0.000 0.948 85 R CB 0.549 30.862 30.300 0.022 0.000 1.237 85 R HN 0.712 nan 8.270 nan 0.000 0.441 86 N N 3.486 122.254 118.700 0.113 0.000 2.750 86 N HA 0.226 4.967 4.740 0.001 0.000 0.253 86 N C -0.808 174.751 175.510 0.082 0.000 1.408 86 N CA -0.010 53.116 53.050 0.127 0.000 0.780 86 N CB 0.373 38.912 38.487 0.086 0.000 1.191 86 N HN 0.737 nan 8.380 nan 0.000 0.511 87 E N 0.094 120.369 120.200 0.125 0.000 3.213 87 E HA -0.261 4.090 4.350 0.001 0.000 0.374 87 E C -0.301 176.280 176.600 -0.032 0.000 1.500 87 E CA 1.350 57.797 56.400 0.079 0.000 1.497 87 E CB -0.755 28.994 29.700 0.081 0.000 1.692 87 E HN 0.505 nan 8.360 nan 0.000 0.494 88 D N 0.241 120.624 120.400 -0.028 0.000 2.369 88 D HA 0.127 4.768 4.640 0.001 0.000 0.211 88 D C 1.775 178.058 176.300 -0.028 0.000 1.077 88 D CA 0.112 54.083 54.000 -0.048 0.000 0.842 88 D CB 0.113 40.888 40.800 -0.042 0.000 0.947 88 D HN 0.108 nan 8.370 nan 0.000 0.509 89 L N -0.051 121.164 121.223 -0.013 0.000 2.102 89 L HA 0.236 4.576 4.340 0.001 0.000 0.202 89 L C 0.316 177.177 176.870 -0.014 0.000 1.076 89 L CA 1.167 56.001 54.840 -0.010 0.000 0.761 89 L CB 0.322 42.377 42.059 -0.006 0.000 0.921 89 L HN -0.204 nan 8.230 nan 0.000 0.444 90 I N 0.269 120.830 120.570 -0.016 0.000 2.436 90 I HA 0.278 4.448 4.170 0.001 0.000 0.289 90 I C -0.771 175.318 176.117 -0.046 0.000 1.010 90 I CA -0.291 60.992 61.300 -0.029 0.000 1.098 90 I CB 1.551 39.532 38.000 -0.033 0.000 1.266 90 I HN 0.126 nan 8.210 nan 0.000 0.434 91 N N 3.307 121.974 118.700 -0.055 0.000 2.629 91 N HA 0.256 4.997 4.740 0.001 0.000 0.277 91 N C 0.720 176.191 175.510 -0.066 0.000 1.188 91 N CA -0.210 52.795 53.050 -0.075 0.000 0.835 91 N CB 1.345 39.791 38.487 -0.068 0.000 1.420 91 N HN 0.754 nan 8.380 nan 0.000 0.542 92 G N 2.767 111.500 108.800 -0.112 0.000 2.422 92 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 92 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 92 G C 1.351 176.224 174.900 -0.045 0.000 1.146 92 G CA 0.607 45.659 45.100 -0.080 0.000 0.769 92 G HN 0.549 nan 8.290 nan 0.000 0.547 93 I N 1.040 121.575 120.570 -0.058 0.000 2.226 93 I HA -0.138 4.033 4.170 0.001 0.000 0.245 93 I C 2.573 178.747 176.117 0.094 0.000 1.100 93 I CA 1.535 62.859 61.300 0.040 0.000 1.374 93 I CB -0.820 37.208 38.000 0.048 0.000 1.057 93 I HN 0.185 nan 8.210 nan 0.000 0.413 94 K N 1.278 121.695 120.400 0.028 0.000 2.063 94 K HA -0.207 4.114 4.320 0.001 0.000 0.208 94 K C 2.157 178.780 176.600 0.038 0.000 1.048 94 K CA 1.519 57.819 56.287 0.021 0.000 0.928 94 K CB -0.178 32.315 32.500 -0.011 0.000 0.713 94 K HN 0.312 nan 8.250 nan 0.000 0.442 95 Q N -0.145 119.678 119.800 0.037 0.000 2.050 95 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 95 Q C 2.154 178.198 176.000 0.072 0.000 0.980 95 Q CA 1.762 57.593 55.803 0.047 0.000 0.840 95 Q CB -0.120 28.645 28.738 0.046 0.000 0.898 95 Q HN 0.327 nan 8.270 nan 0.000 0.424 96 L N 0.354 121.643 121.223 0.109 0.000 2.141 96 L HA -0.185 4.155 4.340 0.001 0.000 0.209 96 L C 2.187 179.160 176.870 0.172 0.000 1.094 96 L CA 1.097 56.043 54.840 0.177 0.000 0.763 96 L CB -0.196 42.031 42.059 0.280 0.000 0.908 96 L HN 0.112 nan 8.230 nan 0.000 0.437 97 K N 0.063 120.547 120.400 0.140 0.000 2.211 97 K HA -0.159 4.162 4.320 0.001 0.000 0.203 97 K C 1.532 178.152 176.600 0.033 0.000 1.050 97 K CA 1.188 57.510 56.287 0.057 0.000 0.945 97 K CB 0.035 32.553 32.500 0.029 0.000 0.732 97 K HN 0.341 nan 8.250 nan 0.000 0.451 98 E N 0.305 120.531 120.200 0.042 0.000 2.474 98 E HA -0.000 4.351 4.350 0.001 0.000 0.195 98 E C -0.247 176.375 176.600 0.036 0.000 1.039 98 E CA -0.072 56.345 56.400 0.029 0.000 0.881 98 E CB 0.492 30.206 29.700 0.022 0.000 0.970 98 E HN -0.095 nan 8.360 nan 0.000 0.486 99 K N 2.962 123.395 120.400 0.054 0.000 2.276 99 K HA 0.011 4.332 4.320 0.001 0.000 0.283 99 K C -0.169 176.465 176.600 0.057 0.000 1.044 99 K CA -0.344 55.978 56.287 0.059 0.000 0.944 99 K CB 0.503 33.049 32.500 0.078 0.000 1.012 99 K HN -0.052 nan 8.250 nan 0.000 0.472 100 E N 2.285 122.515 120.200 0.050 0.000 2.373 100 E HA 0.137 4.488 4.350 0.001 0.000 0.263 100 E C -0.600 176.037 176.600 0.062 0.000 1.073 100 E CA -0.384 56.044 56.400 0.046 0.000 0.894 100 E CB 0.767 30.490 29.700 0.037 0.000 1.008 100 E HN 0.388 nan 8.360 nan 0.000 0.420 101 S N 2.244 117.979 115.700 0.058 0.000 2.592 101 S HA 0.268 4.739 4.470 0.001 0.000 0.271 101 S C -1.915 172.732 174.600 0.078 0.000 1.326 101 S CA -0.914 57.330 58.200 0.074 0.000 1.024 101 S CB 0.351 63.586 63.200 0.059 0.000 0.921 101 S HN 0.493 nan 8.310 nan 0.000 0.527 102 P HA 0.289 nan 4.420 nan 0.000 0.282 102 P C -0.975 176.424 177.300 0.164 0.000 1.262 102 P CA -0.431 62.766 63.100 0.160 0.000 0.773 102 P CB 0.510 32.346 31.700 0.226 0.000 0.879 103 R N 2.808 123.392 120.500 0.140 0.000 2.410 103 R HA 0.535 4.876 4.340 0.001 0.000 0.288 103 R C 0.116 176.459 176.300 0.072 0.000 1.051 103 R CA -0.659 55.509 56.100 0.113 0.000 1.021 103 R CB 0.803 31.193 30.300 0.151 0.000 1.032 103 R HN 0.486 nan 8.270 nan 0.000 0.481 104 I N 2.915 123.481 120.570 -0.006 0.000 2.362 104 I HA 0.228 4.399 4.170 0.001 0.000 0.289 104 I C -0.474 175.621 176.117 -0.037 0.000 0.994 104 I CA -0.943 60.308 61.300 -0.082 0.000 1.158 104 I CB 1.862 39.740 38.000 -0.205 0.000 1.315 104 I HN 0.228 nan 8.210 nan 0.000 0.451 105 V N 6.699 126.580 119.914 -0.055 0.000 2.398 105 V HA 0.337 4.458 4.120 0.001 0.000 0.286 105 V C 0.091 176.097 176.094 -0.146 0.000 1.026 105 V CA -0.791 61.461 62.300 -0.079 0.000 0.868 105 V CB 1.572 33.340 31.823 -0.091 0.000 0.982 105 V HN 0.657 nan 8.190 nan 0.000 0.443 106 K N 2.982 123.308 120.400 -0.123 0.000 2.130 106 K HA 0.720 5.041 4.320 0.001 0.000 0.268 106 K C -0.637 175.841 176.600 -0.203 0.000 0.983 106 K CA -0.154 56.011 56.287 -0.203 0.000 0.893 106 K CB 1.754 34.116 32.500 -0.229 0.000 1.066 106 K HN 0.779 nan 8.250 nan 0.000 0.450 107 T N 1.511 115.879 114.554 -0.309 0.000 2.840 107 T HA 0.289 4.640 4.350 0.001 0.000 0.317 107 T C -0.948 173.569 174.700 -0.306 0.000 1.401 107 T CA -0.632 61.355 62.100 -0.188 0.000 1.028 107 T CB 0.920 69.783 68.868 -0.008 0.000 1.317 107 T HN 0.747 nan 8.240 nan 0.000 0.495 108 H N 2.397 121.451 119.070 -0.027 0.000 2.785 108 H HA 0.406 4.963 4.556 0.001 0.000 0.268 108 H C 0.195 175.608 175.328 0.141 0.000 1.153 108 H CA -0.105 55.768 56.048 -0.292 0.000 1.111 108 H CB 0.266 29.335 29.762 -1.156 0.000 1.633 108 H HN 0.327 nan 8.280 nan 0.000 0.576 109 L N 3.822 125.376 121.223 0.551 0.000 2.426 109 L HA 0.175 4.516 4.340 0.001 0.000 0.271 109 L C -1.817 175.488 176.870 0.724 0.000 1.169 109 L CA -1.637 53.643 54.840 0.734 0.000 0.836 109 L CB 0.550 42.996 42.059 0.646 0.000 1.112 109 L HN -0.049 nan 8.230 nan 0.000 0.465 110 P HA 0.145 nan 4.420 nan 0.000 0.274 110 P C -2.316 175.036 177.300 0.087 0.000 1.237 110 P CA -1.626 61.558 63.100 0.139 0.000 0.793 110 P CB 0.188 31.979 31.700 0.152 0.000 0.977 111 P HA -0.202 nan 4.420 nan 0.000 0.216 111 P C 1.461 178.805 177.300 0.074 0.000 1.150 111 P CA 2.202 65.109 63.100 -0.320 0.000 0.843 111 P CB -0.267 30.988 31.700 -0.741 0.000 0.787 112 K N -0.222 120.192 120.400 0.023 0.000 2.283 112 K HA -0.055 4.266 4.320 0.001 0.000 0.202 112 K C 1.543 178.298 176.600 0.258 0.000 1.048 112 K CA 1.227 57.573 56.287 0.099 0.000 0.948 112 K CB -0.621 31.900 32.500 0.035 0.000 0.742 112 K HN 0.216 nan 8.250 nan 0.000 0.458 113 L N 1.053 122.490 121.223 0.357 0.000 2.590 113 L HA 0.212 4.553 4.340 0.001 0.000 0.227 113 L C 0.595 177.853 176.870 0.646 0.000 1.099 113 L CA -0.596 54.582 54.840 0.564 0.000 0.872 113 L CB 0.255 42.656 42.059 0.569 0.000 1.088 113 L HN 0.134 nan 8.230 nan 0.000 0.479 114 L N 2.121 123.653 121.223 0.516 0.000 2.453 114 L HA 0.209 4.549 4.340 0.001 0.000 0.272 114 L C -2.020 175.099 176.870 0.416 0.000 1.182 114 L CA -1.174 53.931 54.840 0.441 0.000 0.858 114 L CB 0.054 42.321 42.059 0.347 0.000 1.120 114 L HN -0.207 nan 8.230 nan 0.000 0.474 115 P HA -0.036 nan 4.420 nan 0.000 0.260 115 P C -0.047 177.405 177.300 0.254 0.000 1.172 115 P CA 0.512 63.759 63.100 0.245 0.000 0.760 115 P CB 0.616 32.409 31.700 0.155 0.000 0.773 116 A N 3.432 126.418 122.820 0.277 0.000 2.024 116 A HA -0.195 4.126 4.320 0.001 0.000 0.220 116 A C 2.408 180.132 177.584 0.233 0.000 1.164 116 A CA 2.030 54.282 52.037 0.358 0.000 0.643 116 A CB -1.234 17.929 19.000 0.272 0.000 0.806 116 A HN 0.516 nan 8.150 nan 0.000 0.451 117 S N -1.369 114.369 115.700 0.063 0.000 2.400 117 S HA -0.140 4.331 4.470 0.001 0.000 0.232 117 S C 1.606 176.182 174.600 -0.040 0.000 1.025 117 S CA 1.452 59.626 58.200 -0.043 0.000 0.993 117 S CB -0.548 62.535 63.200 -0.194 0.000 0.808 117 S HN 0.492 nan 8.310 nan 0.000 0.478 118 F N 0.365 120.313 119.950 -0.004 0.000 2.134 118 F HA 0.016 4.544 4.527 0.001 0.000 0.299 118 F C 1.942 177.687 175.800 -0.091 0.000 1.097 118 F CA 0.858 58.788 58.000 -0.117 0.000 1.264 118 F CB -1.007 37.798 39.000 -0.325 0.000 1.001 118 F HN 0.338 nan 8.300 nan 0.000 0.479 119 W N 0.187 121.658 121.300 0.285 0.000 2.379 119 W HA -0.116 4.545 4.660 0.001 0.000 0.307 119 W C 2.534 179.126 176.519 0.121 0.000 1.200 119 W CA 1.003 58.450 57.345 0.169 0.000 1.297 119 W CB -0.756 28.770 29.460 0.111 0.000 1.140 119 W HN -0.035 nan 8.180 nan 0.000 0.507 120 E N 1.118 121.513 120.200 0.326 0.000 2.097 120 E HA -0.236 4.115 4.350 0.001 0.000 0.196 120 E C 1.624 178.309 176.600 0.142 0.000 1.000 120 E CA 1.340 57.853 56.400 0.188 0.000 0.804 120 E CB -0.122 29.654 29.700 0.126 0.000 0.740 120 E HN 0.239 nan 8.360 nan 0.000 0.454 121 K N 0.464 120.943 120.400 0.132 0.000 2.444 121 K HA -0.030 4.291 4.320 0.001 0.000 0.193 121 K C 0.525 177.206 176.600 0.135 0.000 1.024 121 K CA 0.210 56.560 56.287 0.106 0.000 1.077 121 K CB -0.109 32.438 32.500 0.077 0.000 0.833 121 K HN 0.073 nan 8.250 nan 0.000 0.517 122 N N 1.264 120.073 118.700 0.183 0.000 2.714 122 N HA -0.170 4.571 4.740 0.001 0.000 0.252 122 N C -0.873 174.741 175.510 0.172 0.000 1.014 122 N CA 0.315 53.482 53.050 0.195 0.000 0.735 122 N CB -2.005 36.572 38.487 0.149 0.000 0.924 122 N HN 0.210 nan 8.380 nan 0.000 0.540 123 C N 0.850 120.260 119.300 0.183 0.000 2.676 123 C HA 0.159 4.620 4.460 0.001 0.000 0.416 123 C C 1.344 176.426 174.990 0.153 0.000 1.299 123 C CA -0.624 58.493 59.018 0.165 0.000 2.048 123 C CB 0.203 28.079 27.740 0.227 0.000 2.713 123 C HN 0.344 nan 8.230 nan 0.000 0.624 124 K N 2.278 122.761 120.400 0.140 0.000 2.355 124 K HA 0.399 4.720 4.320 0.001 0.000 0.270 124 K C -0.282 176.459 176.600 0.235 0.000 1.003 124 K CA 0.687 57.097 56.287 0.205 0.000 0.957 124 K CB 0.393 32.938 32.500 0.075 0.000 0.939 124 K HN 0.615 nan 8.250 nan 0.000 0.482 125 M N 2.971 122.772 119.600 0.334 0.000 2.531 125 M HA 0.453 4.934 4.480 0.001 0.000 0.286 125 M C -0.908 175.455 176.300 0.106 0.000 1.232 125 M CA -0.718 54.684 55.300 0.169 0.000 0.877 125 M CB 2.013 34.702 32.600 0.149 0.000 1.726 125 M HN 0.367 nan 8.290 nan 0.000 0.463 126 I N 1.717 122.257 120.570 -0.049 0.000 2.439 126 I HA 0.353 4.523 4.170 0.001 0.000 0.285 126 I C -1.590 174.368 176.117 -0.265 0.000 1.021 126 I CA -0.650 60.539 61.300 -0.185 0.000 1.091 126 I CB 1.590 39.489 38.000 -0.169 0.000 1.242 126 I HN 0.571 nan 8.210 nan 0.000 0.439 127 Y N 7.554 127.586 120.300 -0.446 0.000 2.341 127 Y HA 0.688 5.239 4.550 0.001 0.000 0.337 127 Y C -1.353 174.137 175.900 -0.683 0.000 1.014 127 Y CA -0.798 56.909 58.100 -0.654 0.000 1.111 127 Y CB 1.521 39.557 38.460 -0.707 0.000 1.194 127 Y HN 0.498 nan 8.280 nan 0.000 0.462 128 L N 7.466 127.960 121.223 -1.216 0.000 2.365 128 L HA 0.746 5.087 4.340 0.001 0.000 0.273 128 L C -0.993 175.289 176.870 -0.981 0.000 1.000 128 L CA -0.472 53.830 54.840 -0.897 0.000 0.819 128 L CB 1.077 42.852 42.059 -0.473 0.000 1.284 128 L HN 0.919 nan 8.230 nan 0.000 0.418 129 C N 2.931 121.840 119.300 -0.652 0.000 2.913 129 C HA 0.932 5.393 4.460 0.001 0.000 0.322 129 C C -0.441 174.687 174.990 0.230 0.000 1.292 129 C CA -1.003 57.907 59.018 -0.181 0.000 1.649 129 C CB 1.938 29.658 27.740 -0.033 0.000 2.139 129 C HN 1.078 nan 8.230 nan 0.000 0.475 130 R N 1.230 122.053 120.500 0.538 0.000 2.774 130 R HA 0.427 4.768 4.340 0.001 0.000 0.272 130 R C -0.816 175.860 176.300 0.627 0.000 1.000 130 R CA -0.327 56.097 56.100 0.539 0.000 0.906 130 R CB 1.449 31.865 30.300 0.195 0.000 1.227 130 R HN 1.047 nan 8.270 nan 0.000 0.468 131 N N 2.271 121.194 118.700 0.373 0.000 2.454 131 N HA -0.061 4.680 4.740 0.001 0.000 0.260 131 N C 0.644 175.999 175.510 -0.258 0.000 1.218 131 N CA 0.673 53.687 53.050 -0.060 0.000 0.904 131 N CB 1.604 40.013 38.487 -0.132 0.000 1.065 131 N HN 0.698 nan 8.380 nan 0.000 0.462 132 A N 4.152 126.576 122.820 -0.659 0.000 1.940 132 A HA -0.255 4.066 4.320 0.001 0.000 0.221 132 A C 2.162 179.383 177.584 -0.606 0.000 1.190 132 A CA 1.594 53.044 52.037 -0.978 0.000 0.647 132 A CB -0.507 17.835 19.000 -1.097 0.000 0.821 132 A HN 0.861 nan 8.150 nan 0.000 0.457 133 K N -1.122 118.913 120.400 -0.609 0.000 2.097 133 K HA -0.127 4.194 4.320 0.001 0.000 0.205 133 K C 1.252 177.719 176.600 -0.222 0.000 1.050 133 K CA 1.370 57.197 56.287 -0.767 0.000 0.938 133 K CB -0.190 31.519 32.500 -1.319 0.000 0.718 133 K HN 0.403 nan 8.250 nan 0.000 0.442 134 D N 0.171 120.493 120.400 -0.131 0.000 2.234 134 D HA -0.064 4.577 4.640 0.001 0.000 0.205 134 D C 1.814 178.103 176.300 -0.019 0.000 0.962 134 D CA 0.454 54.467 54.000 0.021 0.000 0.855 134 D CB 0.162 40.992 40.800 0.049 0.000 0.951 134 D HN -0.111 nan 8.370 nan 0.000 0.500 135 V N 1.124 120.994 119.914 -0.072 0.000 2.307 135 V HA -0.188 3.933 4.120 0.001 0.000 0.245 135 V C 2.494 178.659 176.094 0.118 0.000 1.045 135 V CA 1.698 64.031 62.300 0.056 0.000 1.024 135 V CB -0.651 31.240 31.823 0.113 0.000 0.651 135 V HN 0.170 nan 8.190 nan 0.000 0.449 136 A N -0.250 122.439 122.820 -0.219 0.000 1.908 136 A HA -0.186 4.135 4.320 0.001 0.000 0.218 136 A C 2.385 180.159 177.584 0.316 0.000 1.181 136 A CA 2.246 54.147 52.037 -0.227 0.000 0.627 136 A CB -0.691 17.851 19.000 -0.763 0.000 0.818 136 A HN 0.344 nan 8.150 nan 0.000 0.445 137 V N -0.754 119.312 119.914 0.253 0.000 2.307 137 V HA -0.194 3.927 4.120 0.001 0.000 0.245 137 V C 2.793 179.038 176.094 0.251 0.000 1.045 137 V CA 2.317 64.732 62.300 0.192 0.000 1.024 137 V CB -0.741 31.030 31.823 -0.086 0.000 0.651 137 V HN 0.647 nan 8.190 nan 0.000 0.449 138 S N -1.570 114.248 115.700 0.197 0.000 2.402 138 S HA -0.214 4.257 4.470 0.001 0.000 0.229 138 S C 1.969 176.708 174.600 0.232 0.000 1.021 138 S CA 1.448 59.752 58.200 0.173 0.000 0.974 138 S CB -0.388 62.824 63.200 0.020 0.000 0.800 138 S HN 0.638 nan 8.310 nan 0.000 0.484 139 Y N 0.650 121.060 120.300 0.184 0.000 2.242 139 Y HA -0.080 4.471 4.550 0.001 0.000 0.291 139 Y C 2.047 177.961 175.900 0.022 0.000 1.137 139 Y CA 1.614 59.866 58.100 0.253 0.000 1.181 139 Y CB -0.781 38.012 38.460 0.555 0.000 0.989 139 Y HN 0.502 nan 8.280 nan 0.000 0.527 140 Y N -0.779 119.397 120.300 -0.208 0.000 2.165 140 Y HA -0.335 4.215 4.550 0.001 0.000 0.286 140 Y C 1.759 177.407 175.900 -0.420 0.000 1.155 140 Y CA 2.013 59.620 58.100 -0.821 0.000 1.164 140 Y CB -0.998 37.096 38.460 -0.611 0.000 0.978 140 Y HN 0.156 nan 8.280 nan 0.000 0.513 141 Y N -1.313 118.881 120.300 -0.177 0.000 2.314 141 Y HA -0.153 4.398 4.550 0.001 0.000 0.293 141 Y C 2.265 178.080 175.900 -0.142 0.000 1.129 141 Y CA 1.433 59.401 58.100 -0.220 0.000 1.201 141 Y CB -0.961 37.465 38.460 -0.056 0.000 0.999 141 Y HN 0.296 nan 8.280 nan 0.000 0.541 142 F N -0.160 119.747 119.950 -0.071 0.000 2.134 142 F HA -0.216 4.312 4.527 0.001 0.000 0.299 142 F C 1.822 177.593 175.800 -0.048 0.000 1.097 142 F CA 1.226 59.169 58.000 -0.094 0.000 1.264 142 F CB -0.566 38.313 39.000 -0.202 0.000 1.001 142 F HN -0.037 nan 8.300 nan 0.000 0.479 143 L N 0.251 121.398 121.223 -0.126 0.000 2.083 143 L HA -0.181 4.160 4.340 0.001 0.000 0.209 143 L C 2.320 179.090 176.870 -0.166 0.000 1.083 143 L CA 1.498 56.283 54.840 -0.091 0.000 0.752 143 L CB -1.125 40.940 42.059 0.010 0.000 0.899 143 L HN 0.232 nan 8.230 nan 0.000 0.433 144 L N -1.333 119.727 121.223 -0.271 0.000 2.027 144 L HA -0.232 4.109 4.340 0.001 0.000 0.206 144 L C 2.557 179.339 176.870 -0.147 0.000 1.074 144 L CA 1.711 56.418 54.840 -0.222 0.000 0.745 144 L CB -0.554 41.336 42.059 -0.282 0.000 0.898 144 L HN 0.391 nan 8.230 nan 0.000 0.433 145 M N -0.373 119.138 119.600 -0.148 0.000 2.229 145 M HA -0.081 4.400 4.480 0.001 0.000 0.264 145 M C 0.651 176.829 176.300 -0.203 0.000 1.063 145 M CA 1.446 56.672 55.300 -0.124 0.000 1.114 145 M CB 0.062 32.629 32.600 -0.055 0.000 1.387 145 M HN -0.100 nan 8.290 nan 0.000 0.420 146 I N 3.417 123.769 120.570 -0.362 0.000 2.406 146 I HA -0.020 4.151 4.170 0.001 0.000 0.293 146 I C 1.697 177.635 176.117 -0.298 0.000 1.101 146 I CA 0.329 61.355 61.300 -0.457 0.000 1.334 146 I CB -0.141 37.331 38.000 -0.881 0.000 1.421 146 I HN 0.493 nan 8.210 nan 0.000 0.513 147 T N 2.153 116.577 114.554 -0.217 0.000 2.685 147 T HA -0.220 4.131 4.350 0.001 0.000 0.268 147 T C 1.552 176.176 174.700 -0.126 0.000 1.034 147 T CA 1.831 63.849 62.100 -0.138 0.000 1.149 147 T CB -0.390 68.414 68.868 -0.107 0.000 0.860 147 T HN 0.602 nan 8.240 nan 0.000 0.449 148 S N -0.392 115.191 115.700 -0.195 0.000 2.603 148 S HA 0.155 4.626 4.470 0.001 0.000 0.220 148 S C -0.214 174.391 174.600 0.009 0.000 0.967 148 S CA -0.696 57.423 58.200 -0.134 0.000 0.920 148 S CB -0.514 62.582 63.200 -0.174 0.000 0.773 148 S HN 0.485 nan 8.310 nan 0.000 0.529 149 Y N 2.566 122.791 120.300 -0.125 0.000 2.335 149 Y HA 0.532 5.083 4.550 0.001 0.000 0.339 149 Y C -2.704 173.196 175.900 0.000 0.000 0.987 149 Y CA -3.876 54.187 58.100 -0.062 0.000 1.140 149 Y CB 0.505 38.980 38.460 0.025 0.000 1.173 149 Y HN 0.064 nan 8.280 nan 0.000 0.486 150 P HA -0.010 nan 4.420 nan 0.000 0.263 150 P C -0.456 176.958 177.300 0.190 0.000 1.195 150 P CA 0.304 63.510 63.100 0.176 0.000 0.762 150 P CB 0.307 32.138 31.700 0.218 0.000 0.799 151 N N 4.445 123.202 118.700 0.095 0.000 2.483 151 N HA 0.115 4.856 4.740 0.001 0.000 0.264 151 N C -2.053 173.501 175.510 0.073 0.000 1.197 151 N CA -1.132 51.941 53.050 0.039 0.000 0.927 151 N CB -0.093 38.389 38.487 -0.008 0.000 1.065 151 N HN 0.338 nan 8.380 nan 0.000 0.461 152 P HA -0.032 nan 4.420 nan 0.000 0.267 152 P C 0.554 177.934 177.300 0.134 0.000 1.200 152 P CA -0.205 62.984 63.100 0.149 0.000 0.772 152 P CB 0.730 32.603 31.700 0.289 0.000 0.855 153 K N 0.553 121.009 120.400 0.093 0.000 2.280 153 K HA -0.023 4.298 4.320 0.001 0.000 0.202 153 K C 0.581 177.239 176.600 0.096 0.000 1.047 153 K CA 1.215 57.546 56.287 0.073 0.000 0.942 153 K CB -0.027 32.496 32.500 0.038 0.000 0.739 153 K HN 0.755 nan 8.250 nan 0.000 0.457 154 S N -2.745 113.034 115.700 0.131 0.000 2.611 154 S HA 0.118 4.589 4.470 0.001 0.000 0.270 154 S C 0.240 174.900 174.600 0.101 0.000 1.131 154 S CA -0.869 57.404 58.200 0.121 0.000 0.826 154 S CB -0.090 63.142 63.200 0.054 0.000 1.095 154 S HN 0.000 nan 8.310 nan 0.000 0.461 155 F N 2.204 121.995 119.950 -0.265 0.000 2.126 155 F HA -0.010 4.518 4.527 0.001 0.000 0.299 155 F C 2.485 178.140 175.800 -0.242 0.000 1.096 155 F CA 2.534 60.199 58.000 -0.559 0.000 1.255 155 F CB -0.720 37.831 39.000 -0.749 0.000 0.997 155 F HN 0.650 nan 8.300 nan 0.000 0.479 156 S N -0.077 115.519 115.700 -0.172 0.000 2.359 156 S HA -0.264 4.207 4.470 0.001 0.000 0.224 156 S C 1.870 176.352 174.600 -0.197 0.000 1.035 156 S CA 1.635 59.706 58.200 -0.215 0.000 1.018 156 S CB -0.441 62.715 63.200 -0.074 0.000 0.876 156 S HN 0.453 nan 8.310 nan 0.000 0.448 157 E N 0.117 120.260 120.200 -0.096 0.000 2.085 157 E HA -0.148 4.203 4.350 0.001 0.000 0.194 157 E C 1.688 178.237 176.600 -0.086 0.000 0.994 157 E CA 1.131 57.490 56.400 -0.069 0.000 0.801 157 E CB -0.216 29.474 29.700 -0.016 0.000 0.743 157 E HN 0.546 nan 8.360 nan 0.000 0.453 158 F N -0.029 119.801 119.950 -0.201 0.000 2.146 158 F HA -0.165 4.362 4.527 0.001 0.000 0.298 158 F C 1.897 177.556 175.800 -0.235 0.000 1.096 158 F CA 0.994 58.891 58.000 -0.172 0.000 1.275 158 F CB -0.372 38.584 39.000 -0.073 0.000 1.008 158 F HN -0.139 nan 8.300 nan 0.000 0.480 159 V N 0.771 120.307 119.914 -0.630 0.000 2.407 159 V HA -0.247 3.874 4.120 0.001 0.000 0.248 159 V C 2.445 178.374 176.094 -0.276 0.000 1.055 159 V CA 2.023 63.961 62.300 -0.603 0.000 1.049 159 V CB -0.676 30.735 31.823 -0.687 0.000 0.662 159 V HN 0.295 nan 8.190 nan 0.000 0.455 160 E N 0.327 120.387 120.200 -0.234 0.000 2.085 160 E HA -0.205 4.146 4.350 0.001 0.000 0.194 160 E C 2.263 178.769 176.600 -0.157 0.000 0.994 160 E CA 1.174 57.483 56.400 -0.152 0.000 0.801 160 E CB -0.254 29.373 29.700 -0.122 0.000 0.743 160 E HN 0.583 nan 8.360 nan 0.000 0.453 161 K N -0.165 120.106 120.400 -0.215 0.000 2.097 161 K HA -0.100 4.221 4.320 0.001 0.000 0.205 161 K C 2.144 178.624 176.600 -0.200 0.000 1.050 161 K CA 0.694 56.865 56.287 -0.193 0.000 0.938 161 K CB -0.324 32.037 32.500 -0.232 0.000 0.718 161 K HN 0.066 nan 8.250 nan 0.000 0.442 162 F N 1.998 121.644 119.950 -0.506 0.000 2.134 162 F HA -0.168 4.359 4.527 0.001 0.000 0.299 162 F C 2.199 177.947 175.800 -0.088 0.000 1.097 162 F CA 1.480 59.232 58.000 -0.413 0.000 1.264 162 F CB -0.116 38.527 39.000 -0.595 0.000 1.001 162 F HN -0.082 nan 8.300 nan 0.000 0.479 163 M N -0.541 119.155 119.600 0.160 0.000 2.213 163 M HA -0.223 4.258 4.480 0.001 0.000 0.263 163 M C 1.786 178.070 176.300 -0.026 0.000 1.062 163 M CA 1.541 56.846 55.300 0.008 0.000 1.105 163 M CB -0.500 31.820 32.600 -0.466 0.000 1.385 163 M HN 0.231 nan 8.290 nan 0.000 0.417 164 Q N -0.220 119.550 119.800 -0.049 0.000 2.444 164 Q HA 0.102 4.443 4.340 0.001 0.000 0.206 164 Q C 1.085 177.104 176.000 0.032 0.000 0.948 164 Q CA 0.433 56.230 55.803 -0.009 0.000 0.946 164 Q CB 0.272 28.996 28.738 -0.022 0.000 1.027 164 Q HN 0.727 nan 8.270 nan 0.000 0.513 165 G N 1.280 110.082 108.800 0.003 0.000 2.179 165 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 165 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 165 G C 0.285 175.195 174.900 0.016 0.000 1.010 165 G CA 0.025 45.125 45.100 -0.000 0.000 0.736 165 G HN 0.216 nan 8.290 nan 0.000 0.513 166 Q N -0.158 119.644 119.800 0.003 0.000 2.579 166 Q HA 0.443 4.784 4.340 0.001 0.000 0.344 166 Q C 0.586 176.627 176.000 0.069 0.000 0.997 166 Q CA 0.478 56.336 55.803 0.092 0.000 0.991 166 Q CB 0.364 29.191 28.738 0.148 0.000 1.279 166 Q HN 1.158 nan 8.270 nan 0.000 0.420 167 V N -3.452 116.446 119.914 -0.028 0.000 3.078 167 V HA 0.717 4.837 4.120 0.001 0.000 0.311 167 V C -2.805 173.216 176.094 -0.121 0.000 1.138 167 V CA -3.149 59.101 62.300 -0.082 0.000 1.007 167 V CB 1.929 33.666 31.823 -0.144 0.000 1.045 167 V HN -0.046 nan 8.190 nan 0.000 0.432 168 P HA 0.144 nan 4.420 nan 0.000 0.260 168 P C -0.772 176.618 177.300 0.150 0.000 1.172 168 P CA 1.134 64.105 63.100 -0.215 0.000 0.760 168 P CB -0.345 31.226 31.700 -0.214 0.000 0.773 169 Y N 0.990 121.354 120.300 0.107 0.000 4.943 169 Y HA -0.235 4.316 4.550 0.001 0.000 0.258 169 Y C 1.500 177.549 175.900 0.249 0.000 0.930 169 Y CA 1.485 59.693 58.100 0.180 0.000 1.902 169 Y CB -2.133 36.353 38.460 0.043 0.000 1.386 169 Y HN 0.859 nan 8.280 nan 0.000 0.558 170 G N 0.135 109.098 108.800 0.271 0.000 2.569 170 G HA2 -0.249 3.712 3.960 0.001 0.000 0.259 170 G HA3 -0.249 3.712 3.960 0.001 0.000 0.259 170 G C 0.080 175.134 174.900 0.257 0.000 1.263 170 G CA 0.031 45.276 45.100 0.242 0.000 0.928 170 G HN 1.319 nan 8.290 nan 0.000 0.572 171 S N -0.126 115.698 115.700 0.206 0.000 2.498 171 S HA 0.199 4.670 4.470 0.001 0.000 0.281 171 S C 1.046 175.689 174.600 0.071 0.000 1.265 171 S CA 0.971 59.255 58.200 0.141 0.000 1.071 171 S CB 0.018 63.359 63.200 0.234 0.000 0.894 171 S HN 1.175 nan 8.310 nan 0.000 0.491 172 W N 6.300 127.202 121.300 -0.663 0.000 2.363 172 W HA -0.179 4.482 4.660 0.001 0.000 0.296 172 W C 0.898 177.149 176.519 -0.447 0.000 1.212 172 W CA 1.456 58.173 57.345 -1.047 0.000 1.260 172 W CB -0.416 28.209 29.460 -1.392 0.000 1.131 172 W HN 0.971 nan 8.180 nan 0.000 0.530 173 Y N 0.873 121.293 120.300 0.199 0.000 2.097 173 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 173 Y C 2.413 178.279 175.900 -0.056 0.000 1.152 173 Y CA 1.898 60.033 58.100 0.057 0.000 1.136 173 Y CB -1.409 37.094 38.460 0.071 0.000 0.975 173 Y HN -0.105 nan 8.280 nan 0.000 0.498 174 D N -1.425 119.082 120.400 0.179 0.000 2.144 174 D HA -0.178 4.462 4.640 0.001 0.000 0.199 174 D C 2.099 178.465 176.300 0.110 0.000 0.984 174 D CA 1.312 55.384 54.000 0.120 0.000 0.834 174 D CB -0.533 40.348 40.800 0.135 0.000 0.955 174 D HN 0.422 nan 8.370 nan 0.000 0.465 175 H N 0.660 119.766 119.070 0.059 0.000 2.267 175 H HA -0.088 4.469 4.556 0.001 0.000 0.297 175 H C 2.139 177.545 175.328 0.130 0.000 1.080 175 H CA 1.319 57.475 56.048 0.179 0.000 1.278 175 H CB -0.122 29.805 29.762 0.274 0.000 1.365 175 H HN -0.051 nan 8.280 nan 0.000 0.489 176 V N 1.375 121.303 119.914 0.024 0.000 2.295 176 V HA -0.241 3.880 4.120 0.001 0.000 0.246 176 V C 2.609 178.786 176.094 0.138 0.000 1.049 176 V CA 1.918 64.236 62.300 0.030 0.000 1.024 176 V CB -0.393 31.196 31.823 -0.390 0.000 0.648 176 V HN 0.361 nan 8.190 nan 0.000 0.447 177 K N 0.201 120.637 120.400 0.060 0.000 2.032 177 K HA -0.171 4.150 4.320 0.001 0.000 0.209 177 K C 2.336 179.002 176.600 0.111 0.000 1.048 177 K CA 1.602 57.957 56.287 0.113 0.000 0.927 177 K CB -0.477 32.060 32.500 0.061 0.000 0.712 177 K HN 0.473 nan 8.250 nan 0.000 0.441 178 A N 0.495 123.323 122.820 0.013 0.000 1.902 178 A HA -0.175 4.145 4.320 0.001 0.000 0.217 178 A C 1.890 179.381 177.584 -0.155 0.000 1.181 178 A CA 1.287 53.257 52.037 -0.112 0.000 0.623 178 A CB -0.921 17.957 19.000 -0.203 0.000 0.818 178 A HN 0.469 nan 8.150 nan 0.000 0.443 179 W N -1.128 120.073 121.300 -0.166 0.000 2.436 179 W HA -0.087 4.574 4.660 0.001 0.000 0.284 179 W C 2.263 178.791 176.519 0.014 0.000 1.225 179 W CA 0.674 57.861 57.345 -0.262 0.000 1.271 179 W CB -0.224 28.611 29.460 -1.042 0.000 1.114 179 W HN 0.604 nan 8.180 nan 0.000 0.559 180 W N 2.257 123.638 121.300 0.135 0.000 2.355 180 W HA -0.278 4.383 4.660 0.001 0.000 0.309 180 W C 2.038 178.499 176.519 -0.096 0.000 1.206 180 W CA 2.032 59.311 57.345 -0.110 0.000 1.284 180 W CB -0.367 28.936 29.460 -0.262 0.000 1.145 180 W HN 0.045 nan 8.180 nan 0.000 0.502 181 E N 1.103 121.234 120.200 -0.116 0.000 2.110 181 E HA -0.250 4.101 4.350 0.001 0.000 0.193 181 E C 1.942 178.399 176.600 -0.238 0.000 0.988 181 E CA 1.642 57.889 56.400 -0.256 0.000 0.804 181 E CB -0.634 28.978 29.700 -0.146 0.000 0.745 181 E HN -0.125 nan 8.360 nan 0.000 0.458 182 K N 0.590 120.902 120.400 -0.147 0.000 2.209 182 K HA -0.051 4.270 4.320 0.001 0.000 0.204 182 K C 2.284 178.901 176.600 0.028 0.000 1.048 182 K CA 1.295 57.527 56.287 -0.092 0.000 0.940 182 K CB -0.549 31.913 32.500 -0.063 0.000 0.729 182 K HN 0.401 nan 8.250 nan 0.000 0.451 183 S N 0.602 116.314 115.700 0.020 0.000 2.595 183 S HA -0.026 4.445 4.470 0.001 0.000 0.235 183 S C 1.548 176.062 174.600 -0.143 0.000 0.974 183 S CA 0.531 58.744 58.200 0.022 0.000 0.942 183 S CB -0.041 63.201 63.200 0.069 0.000 0.766 183 S HN 0.171 nan 8.310 nan 0.000 0.536 184 K N 1.531 121.798 120.400 -0.222 0.000 2.152 184 K HA -0.027 4.294 4.320 0.001 0.000 0.206 184 K C 0.811 177.366 176.600 -0.074 0.000 1.048 184 K CA 0.547 56.712 56.287 -0.204 0.000 0.933 184 K CB -0.519 31.863 32.500 -0.196 0.000 0.721 184 K HN 0.442 nan 8.250 nan 0.000 0.447 185 N N 1.305 120.001 118.700 -0.008 0.000 2.454 185 N HA -0.061 4.680 4.740 0.001 0.000 0.260 185 N C 0.696 176.269 175.510 0.105 0.000 1.218 185 N CA 0.298 53.387 53.050 0.066 0.000 0.904 185 N CB 1.137 39.704 38.487 0.133 0.000 1.065 185 N HN 0.059 nan 8.380 nan 0.000 0.462 186 S N 3.524 119.290 115.700 0.110 0.000 2.507 186 S HA -0.021 4.450 4.470 0.001 0.000 0.235 186 S C 1.304 176.066 174.600 0.270 0.000 0.988 186 S CA 0.665 58.956 58.200 0.151 0.000 0.944 186 S CB 0.063 63.331 63.200 0.114 0.000 0.762 186 S HN 0.629 nan 8.310 nan 0.000 0.526 187 R N 0.415 121.074 120.500 0.265 0.000 2.317 187 R HA 0.301 4.642 4.340 0.001 0.000 0.208 187 R C -0.781 175.801 176.300 0.470 0.000 0.914 187 R CA 0.036 56.350 56.100 0.357 0.000 1.060 187 R CB 0.550 30.981 30.300 0.219 0.000 1.015 187 R HN 0.255 nan 8.270 nan 0.000 0.498 188 V N 2.263 122.385 119.914 0.345 0.000 2.325 188 V HA 0.170 4.291 4.120 0.001 0.000 0.280 188 V C -0.750 175.411 176.094 0.110 0.000 1.016 188 V CA -0.878 61.588 62.300 0.276 0.000 0.818 188 V CB 1.370 33.401 31.823 0.345 0.000 1.019 188 V HN 0.052 nan 8.190 nan 0.000 0.434 189 L N 5.294 126.397 121.223 -0.199 0.000 2.319 189 L HA 0.494 4.835 4.340 0.001 0.000 0.280 189 L C -0.699 176.123 176.870 -0.080 0.000 1.099 189 L CA 0.219 54.847 54.840 -0.354 0.000 0.828 189 L CB 0.605 42.021 42.059 -1.073 0.000 1.150 189 L HN 0.499 nan 8.230 nan 0.000 0.442 190 F N 6.544 126.457 119.950 -0.062 0.000 2.404 190 F HA 0.608 5.136 4.527 0.001 0.000 0.354 190 F C -0.251 175.492 175.800 -0.095 0.000 1.122 190 F CA -0.441 57.569 58.000 0.017 0.000 1.080 190 F CB 0.828 39.954 39.000 0.210 0.000 1.131 190 F HN 0.423 nan 8.300 nan 0.000 0.471 191 M N 5.147 124.519 119.600 -0.380 0.000 2.658 191 M HA 0.476 4.957 4.480 0.001 0.000 0.295 191 M C -1.632 174.330 176.300 -0.562 0.000 1.248 191 M CA -0.753 54.385 55.300 -0.271 0.000 0.843 191 M CB 2.626 35.101 32.600 -0.208 0.000 1.749 191 M HN 0.318 nan 8.290 nan 0.000 0.464 192 F N -0.442 119.483 119.950 -0.042 0.000 2.520 192 F HA 0.313 4.840 4.527 0.001 0.000 0.322 192 F C 0.593 176.420 175.800 0.046 0.000 1.103 192 F CA -0.734 57.284 58.000 0.029 0.000 0.926 192 F CB 1.019 40.064 39.000 0.075 0.000 1.154 192 F HN 0.573 nan 8.300 nan 0.000 0.453 193 Y N 1.700 122.103 120.300 0.172 0.000 2.128 193 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 193 Y C 1.836 177.853 175.900 0.195 0.000 1.154 193 Y CA 2.150 60.335 58.100 0.141 0.000 1.149 193 Y CB 0.073 38.666 38.460 0.222 0.000 0.976 193 Y HN 0.654 nan 8.280 nan 0.000 0.505 194 E N 0.185 120.616 120.200 0.387 0.000 2.265 194 E HA -0.165 4.185 4.350 0.001 0.000 0.196 194 E C 1.621 178.287 176.600 0.110 0.000 0.996 194 E CA 1.381 57.929 56.400 0.247 0.000 0.832 194 E CB -0.216 29.670 29.700 0.310 0.000 0.756 194 E HN 0.537 nan 8.360 nan 0.000 0.491 195 D N -0.516 119.952 120.400 0.114 0.000 2.194 195 D HA -0.029 4.612 4.640 0.001 0.000 0.204 195 D C 1.652 177.930 176.300 -0.036 0.000 0.964 195 D CA 0.807 54.838 54.000 0.052 0.000 0.846 195 D CB -0.032 40.833 40.800 0.109 0.000 0.962 195 D HN 0.229 nan 8.370 nan 0.000 0.490 196 M N 0.043 119.542 119.600 -0.169 0.000 2.319 196 M HA -0.066 4.415 4.480 0.001 0.000 0.265 196 M C 1.855 178.097 176.300 -0.097 0.000 1.068 196 M CA 0.834 55.917 55.300 -0.361 0.000 1.118 196 M CB 0.174 32.152 32.600 -1.037 0.000 1.395 196 M HN -0.179 nan 8.290 nan 0.000 0.435 197 K N 0.573 120.968 120.400 -0.009 0.000 2.031 197 K HA -0.047 4.274 4.320 0.001 0.000 0.205 197 K C 1.683 178.338 176.600 0.090 0.000 1.049 197 K CA 1.195 57.562 56.287 0.134 0.000 0.939 197 K CB -0.248 32.273 32.500 0.036 0.000 0.717 197 K HN 0.395 nan 8.250 nan 0.000 0.438 198 E N 0.288 120.522 120.200 0.056 0.000 2.435 198 E HA -0.075 4.276 4.350 0.001 0.000 0.195 198 E C -0.174 176.451 176.600 0.042 0.000 1.029 198 E CA 0.517 56.946 56.400 0.049 0.000 0.865 198 E CB 0.271 29.998 29.700 0.044 0.000 0.833 198 E HN 0.142 nan 8.360 nan 0.000 0.510 199 D N -0.080 120.341 120.400 0.035 0.000 3.250 199 D HA 0.058 4.698 4.640 0.001 0.000 0.252 199 D C 0.300 176.613 176.300 0.020 0.000 1.342 199 D CA -0.204 53.814 54.000 0.031 0.000 0.807 199 D CB -0.178 40.637 40.800 0.025 0.000 1.449 199 D HN -0.116 nan 8.370 nan 0.000 0.610 200 I N 1.547 122.141 120.570 0.040 0.000 2.226 200 I HA -0.080 4.091 4.170 0.001 0.000 0.245 200 I C 2.288 178.422 176.117 0.027 0.000 1.100 200 I CA 1.572 62.890 61.300 0.030 0.000 1.374 200 I CB -0.101 37.970 38.000 0.118 0.000 1.057 200 I HN 0.310 nan 8.210 nan 0.000 0.413 201 R N 0.342 120.868 120.500 0.044 0.000 2.103 201 R HA -0.248 4.093 4.340 0.001 0.000 0.242 201 R C 2.629 178.947 176.300 0.031 0.000 1.142 201 R CA 1.991 58.115 56.100 0.041 0.000 0.960 201 R CB -0.460 29.865 30.300 0.042 0.000 0.858 201 R HN 0.367 nan 8.270 nan 0.000 0.439 202 R N 0.153 120.669 120.500 0.026 0.000 2.066 202 R HA -0.129 4.212 4.340 0.001 0.000 0.232 202 R C 1.773 178.084 176.300 0.019 0.000 1.131 202 R CA 1.720 57.835 56.100 0.026 0.000 0.955 202 R CB -0.121 30.195 30.300 0.027 0.000 0.851 202 R HN 0.248 nan 8.270 nan 0.000 0.432 203 E N 0.340 120.540 120.200 -0.001 0.000 2.118 203 E HA -0.142 4.208 4.350 0.001 0.000 0.195 203 E C 2.093 178.679 176.600 -0.024 0.000 0.992 203 E CA 1.123 57.507 56.400 -0.027 0.000 0.804 203 E CB -0.268 29.379 29.700 -0.088 0.000 0.741 203 E HN 0.228 nan 8.360 nan 0.000 0.458 204 V N 0.871 120.779 119.914 -0.010 0.000 2.307 204 V HA -0.193 3.928 4.120 0.001 0.000 0.245 204 V C 2.554 178.669 176.094 0.035 0.000 1.045 204 V CA 1.245 63.553 62.300 0.013 0.000 1.024 204 V CB -0.468 31.375 31.823 0.034 0.000 0.651 204 V HN 0.063 nan 8.190 nan 0.000 0.449 205 V N 0.221 120.157 119.914 0.037 0.000 2.407 205 V HA -0.304 3.817 4.120 0.001 0.000 0.248 205 V C 2.423 178.551 176.094 0.056 0.000 1.055 205 V CA 2.366 64.693 62.300 0.044 0.000 1.049 205 V CB -0.736 31.111 31.823 0.040 0.000 0.662 205 V HN 0.588 nan 8.190 nan 0.000 0.455 206 K N 0.002 120.434 120.400 0.053 0.000 2.026 206 K HA -0.175 4.146 4.320 0.001 0.000 0.208 206 K C 2.176 178.840 176.600 0.106 0.000 1.048 206 K CA 1.650 57.980 56.287 0.071 0.000 0.929 206 K CB -0.217 32.313 32.500 0.049 0.000 0.713 206 K HN 0.391 nan 8.250 nan 0.000 0.439 207 L N 0.934 122.206 121.223 0.082 0.000 2.017 207 L HA -0.175 4.166 4.340 0.001 0.000 0.208 207 L C 2.452 179.424 176.870 0.170 0.000 1.073 207 L CA 1.132 56.050 54.840 0.130 0.000 0.745 207 L CB -0.320 41.781 42.059 0.071 0.000 0.894 207 L HN 0.229 nan 8.230 nan 0.000 0.432 208 I N -0.321 120.313 120.570 0.106 0.000 2.248 208 I HA -0.316 3.854 4.170 0.001 0.000 0.248 208 I C 2.356 178.514 176.117 0.069 0.000 1.107 208 I CA 1.483 62.829 61.300 0.077 0.000 1.373 208 I CB -0.306 37.724 38.000 0.051 0.000 1.055 208 I HN 0.349 nan 8.210 nan 0.000 0.418 209 E N 0.156 120.410 120.200 0.091 0.000 2.112 209 E HA -0.192 4.158 4.350 0.001 0.000 0.190 209 E C 2.049 178.712 176.600 0.104 0.000 0.979 209 E CA 0.914 57.361 56.400 0.078 0.000 0.814 209 E CB -0.173 29.576 29.700 0.083 0.000 0.762 209 E HN 0.424 nan 8.360 nan 0.000 0.460 210 F N 1.483 121.448 119.950 0.024 0.000 2.216 210 F HA -0.097 4.430 4.527 0.001 0.000 0.300 210 F C 1.600 177.415 175.800 0.025 0.000 1.085 210 F CA 1.127 59.146 58.000 0.032 0.000 1.326 210 F CB 0.072 39.098 39.000 0.043 0.000 1.027 210 F HN -0.116 nan 8.300 nan 0.000 0.497 211 L N 0.580 121.795 121.223 -0.014 0.000 2.627 211 L HA 0.091 4.431 4.340 0.001 0.000 0.232 211 L C 0.109 176.884 176.870 -0.158 0.000 1.150 211 L CA 0.241 55.005 54.840 -0.127 0.000 0.917 211 L CB -1.016 41.055 42.059 0.019 0.000 1.104 211 L HN 0.141 nan 8.230 nan 0.000 0.445 212 E N 0.274 120.400 120.200 -0.124 0.000 2.252 212 E HA -0.223 4.127 4.350 0.001 0.000 0.218 212 E C 0.189 176.738 176.600 -0.086 0.000 1.253 212 E CA 0.334 56.674 56.400 -0.101 0.000 0.705 212 E CB -0.900 28.725 29.700 -0.126 0.000 1.172 212 E HN 0.471 nan 8.360 nan 0.000 0.369 213 R N 0.302 120.767 120.500 -0.058 0.000 2.912 213 R HA 0.487 4.827 4.340 0.001 0.000 0.262 213 R C -0.520 175.766 176.300 -0.024 0.000 1.057 213 R CA -1.044 55.024 56.100 -0.054 0.000 0.981 213 R CB 1.208 31.471 30.300 -0.061 0.000 1.201 213 R HN -0.008 nan 8.270 nan 0.000 0.484 214 K N 2.131 122.518 120.400 -0.021 0.000 2.258 214 K HA 0.278 4.598 4.320 0.001 0.000 0.284 214 K C -2.141 174.460 176.600 0.002 0.000 1.051 214 K CA -1.563 54.719 56.287 -0.008 0.000 0.923 214 K CB 0.995 33.489 32.500 -0.010 0.000 1.046 214 K HN 0.190 nan 8.250 nan 0.000 0.474 215 P HA 0.054 nan 4.420 nan 0.000 0.231 215 P C -0.933 176.378 177.300 0.018 0.000 1.811 215 P CA -0.460 62.652 63.100 0.019 0.000 1.051 215 P CB 0.030 31.747 31.700 0.027 0.000 1.951 216 S N 0.820 116.528 115.700 0.013 0.000 2.584 216 S HA 0.331 4.802 4.470 0.001 0.000 0.270 216 S C 1.591 176.202 174.600 0.019 0.000 1.346 216 S CA -0.096 58.112 58.200 0.013 0.000 1.018 216 S CB 1.006 64.211 63.200 0.008 0.000 0.899 216 S HN 0.293 nan 8.310 nan 0.000 0.542 217 A N 1.010 123.842 122.820 0.018 0.000 2.015 217 A HA 0.009 4.329 4.320 0.001 0.000 0.219 217 A C 2.009 179.608 177.584 0.024 0.000 1.163 217 A CA 1.344 53.395 52.037 0.022 0.000 0.646 217 A CB -0.871 18.142 19.000 0.020 0.000 0.806 217 A HN 0.879 nan 8.150 nan 0.000 0.448 218 E N -0.543 119.669 120.200 0.020 0.000 2.028 218 E HA -0.121 4.229 4.350 0.001 0.000 0.191 218 E C 1.906 178.520 176.600 0.024 0.000 0.988 218 E CA 1.103 57.514 56.400 0.019 0.000 0.799 218 E CB -0.331 29.377 29.700 0.012 0.000 0.755 218 E HN 0.479 nan 8.360 nan 0.000 0.447 219 L N 0.254 121.489 121.223 0.021 0.000 1.989 219 L HA -0.170 4.171 4.340 0.001 0.000 0.211 219 L C 2.106 179.000 176.870 0.041 0.000 1.071 219 L CA 1.563 56.418 54.840 0.025 0.000 0.749 219 L CB -0.646 41.424 42.059 0.019 0.000 0.890 219 L HN 0.038 nan 8.230 nan 0.000 0.431 220 V N 0.120 120.059 119.914 0.041 0.000 2.392 220 V HA -0.314 3.807 4.120 0.001 0.000 0.249 220 V C 2.330 178.460 176.094 0.061 0.000 1.059 220 V CA 2.050 64.380 62.300 0.051 0.000 1.051 220 V CB -0.864 30.985 31.823 0.044 0.000 0.658 220 V HN 0.509 nan 8.190 nan 0.000 0.455 221 D N -0.443 119.988 120.400 0.052 0.000 2.117 221 D HA -0.118 4.523 4.640 0.001 0.000 0.198 221 D C 2.424 178.765 176.300 0.068 0.000 0.982 221 D CA 1.019 55.053 54.000 0.056 0.000 0.828 221 D CB -0.173 40.653 40.800 0.043 0.000 0.967 221 D HN 0.404 nan 8.370 nan 0.000 0.464 222 R N 0.361 120.898 120.500 0.061 0.000 2.080 222 R HA -0.088 4.253 4.340 0.001 0.000 0.236 222 R C 2.622 178.991 176.300 0.115 0.000 1.137 222 R CA 0.818 56.959 56.100 0.068 0.000 0.943 222 R CB -0.435 29.887 30.300 0.038 0.000 0.846 222 R HN 0.237 nan 8.270 nan 0.000 0.431 223 I N 0.812 121.452 120.570 0.118 0.000 2.127 223 I HA -0.319 3.852 4.170 0.001 0.000 0.241 223 I C 2.407 178.636 176.117 0.187 0.000 1.075 223 I CA 1.494 62.893 61.300 0.165 0.000 1.334 223 I CB -0.358 37.722 38.000 0.133 0.000 1.040 223 I HN 0.149 nan 8.210 nan 0.000 0.405 224 I N 0.182 120.841 120.570 0.148 0.000 2.264 224 I HA -0.331 3.840 4.170 0.001 0.000 0.248 224 I C 2.640 178.845 176.117 0.146 0.000 1.111 224 I CA 1.436 62.827 61.300 0.152 0.000 1.382 224 I CB -0.299 37.770 38.000 0.114 0.000 1.060 224 I HN 0.318 nan 8.210 nan 0.000 0.418 225 Q N -0.098 119.781 119.800 0.132 0.000 2.123 225 Q HA -0.213 4.128 4.340 0.001 0.000 0.199 225 Q C 2.227 178.312 176.000 0.142 0.000 0.966 225 Q CA 1.478 57.351 55.803 0.117 0.000 0.845 225 Q CB -0.193 28.605 28.738 0.100 0.000 0.907 225 Q HN 0.508 nan 8.270 nan 0.000 0.439 226 H N -1.316 117.796 119.070 0.070 0.000 2.470 226 H HA 0.009 4.565 4.556 0.001 0.000 0.289 226 H C 0.617 175.993 175.328 0.080 0.000 1.033 226 H CA 1.564 57.651 56.048 0.064 0.000 1.331 226 H CB 0.515 30.319 29.762 0.071 0.000 1.414 226 H HN 0.407 nan 8.280 nan 0.000 0.545 227 T N -0.411 114.200 114.554 0.096 0.000 3.223 227 T HA 0.110 4.461 4.350 0.001 0.000 0.259 227 T C 0.737 175.469 174.700 0.053 0.000 1.015 227 T CA -0.082 62.085 62.100 0.111 0.000 0.908 227 T CB -0.242 68.855 68.868 0.381 0.000 1.054 227 T HN 0.243 nan 8.240 nan 0.000 0.567 228 S N 0.289 115.982 115.700 -0.012 0.000 2.600 228 S HA 0.352 4.823 4.470 0.001 0.000 0.265 228 S C 0.808 175.304 174.600 -0.175 0.000 1.325 228 S CA -0.822 57.344 58.200 -0.057 0.000 1.002 228 S CB 0.396 63.597 63.200 0.002 0.000 0.921 228 S HN 0.239 nan 8.310 nan 0.000 0.554 229 F N 1.323 121.071 119.950 -0.335 0.000 2.134 229 F HA -0.042 4.486 4.527 0.001 0.000 0.299 229 F C 2.687 178.384 175.800 -0.172 0.000 1.097 229 F CA 2.018 59.831 58.000 -0.311 0.000 1.264 229 F CB -0.496 38.330 39.000 -0.290 0.000 1.001 229 F HN 0.813 nan 8.300 nan 0.000 0.479 230 Q N -0.162 119.580 119.800 -0.098 0.000 2.224 230 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 230 Q C 2.047 177.930 176.000 -0.196 0.000 0.970 230 Q CA 1.365 57.079 55.803 -0.149 0.000 0.865 230 Q CB -0.005 28.725 28.738 -0.014 0.000 0.922 230 Q HN 0.457 nan 8.270 nan 0.000 0.445 231 E N -0.066 120.028 120.200 -0.177 0.000 2.033 231 E HA -0.098 4.253 4.350 0.001 0.000 0.189 231 E C 1.943 178.406 176.600 -0.229 0.000 0.979 231 E CA 0.923 57.224 56.400 -0.165 0.000 0.802 231 E CB -0.107 29.510 29.700 -0.139 0.000 0.763 231 E HN 0.476 nan 8.360 nan 0.000 0.449 232 M N 0.623 120.052 119.600 -0.285 0.000 2.374 232 M HA -0.098 4.383 4.480 0.001 0.000 0.264 232 M C 2.243 178.385 176.300 -0.264 0.000 1.067 232 M CA 0.985 56.127 55.300 -0.263 0.000 1.103 232 M CB -0.231 32.233 32.600 -0.226 0.000 1.402 232 M HN -0.079 nan 8.290 nan 0.000 0.444 233 K N 0.549 120.705 120.400 -0.406 0.000 2.288 233 K HA -0.074 4.247 4.320 0.001 0.000 0.201 233 K C 0.960 177.434 176.600 -0.210 0.000 1.048 233 K CA 0.857 56.908 56.287 -0.394 0.000 0.956 233 K CB 0.197 32.306 32.500 -0.651 0.000 0.746 233 K HN 0.333 nan 8.250 nan 0.000 0.461 234 N N 0.907 119.498 118.700 -0.181 0.000 2.205 234 N HA -0.049 4.691 4.740 0.001 0.000 0.201 234 N C -0.412 175.043 175.510 -0.090 0.000 1.128 234 N CA 0.065 53.048 53.050 -0.112 0.000 0.867 234 N CB 0.276 38.708 38.487 -0.092 0.000 0.996 234 N HN 0.084 nan 8.380 nan 0.000 0.503 235 N N 2.076 120.710 118.700 -0.111 0.000 2.420 235 N HA 0.199 4.939 4.740 0.001 0.000 0.249 235 N C -1.888 173.564 175.510 -0.096 0.000 1.033 235 N CA -1.928 51.066 53.050 -0.093 0.000 0.944 235 N CB 1.701 40.115 38.487 -0.121 0.000 1.113 235 N HN -0.092 nan 8.380 nan 0.000 0.502 236 P HA -0.085 nan 4.420 nan 0.000 0.222 236 P C 1.175 178.384 177.300 -0.151 0.000 1.147 236 P CA 0.808 63.852 63.100 -0.093 0.000 0.790 236 P CB 0.377 32.033 31.700 -0.073 0.000 0.780 237 S N -1.080 114.518 115.700 -0.171 0.000 2.428 237 S HA -0.078 4.393 4.470 0.001 0.000 0.230 237 S C 1.705 176.112 174.600 -0.322 0.000 1.014 237 S CA 1.869 59.912 58.200 -0.262 0.000 0.957 237 S CB -0.903 62.169 63.200 -0.213 0.000 0.784 237 S HN 0.313 nan 8.310 nan 0.000 0.499 238 T N -0.893 113.528 114.554 -0.221 0.000 2.971 238 T HA 0.142 4.493 4.350 0.001 0.000 0.252 238 T C 1.143 175.791 174.700 -0.085 0.000 1.022 238 T CA 0.315 62.307 62.100 -0.179 0.000 0.980 238 T CB -0.795 68.017 68.868 -0.094 0.000 1.044 238 T HN 0.666 nan 8.240 nan 0.000 0.501 239 N N 0.007 118.667 118.700 -0.067 0.000 2.449 239 N HA -0.034 4.707 4.740 0.001 0.000 0.191 239 N C -0.352 175.215 175.510 0.095 0.000 1.161 239 N CA -0.416 52.663 53.050 0.049 0.000 0.863 239 N CB -0.541 37.953 38.487 0.012 0.000 0.980 239 N HN 0.256 nan 8.380 nan 0.000 0.458 240 Y N 0.190 120.372 120.300 -0.197 0.000 4.079 240 Y HA -0.250 4.301 4.550 0.001 0.000 0.223 240 Y C 1.440 177.332 175.900 -0.014 0.000 1.155 240 Y CA 1.059 59.081 58.100 -0.131 0.000 1.805 240 Y CB -2.632 35.596 38.460 -0.387 0.000 1.571 240 Y HN 0.451 nan 8.280 nan 0.000 0.654 241 T N -4.736 109.849 114.554 0.052 0.000 3.100 241 T HA 0.041 4.391 4.350 0.001 0.000 0.253 241 T C 1.462 176.187 174.700 0.042 0.000 1.118 241 T CA 0.567 62.696 62.100 0.049 0.000 1.058 241 T CB 0.030 68.909 68.868 0.019 0.000 0.953 241 T HN 0.229 nan 8.240 nan 0.000 0.515 242 M N 0.456 120.084 119.600 0.047 0.000 2.563 242 M HA 0.451 4.932 4.480 0.001 0.000 0.231 242 M C 0.285 176.713 176.300 0.213 0.000 1.136 242 M CA 0.160 55.509 55.300 0.081 0.000 1.026 242 M CB -0.675 31.912 32.600 -0.023 0.000 1.597 242 M HN 0.371 nan 8.290 nan 0.000 0.495 243 M N 1.594 121.288 119.600 0.157 0.000 2.114 243 M HA 0.458 4.939 4.480 0.001 0.000 0.332 243 M C -2.340 173.978 176.300 0.030 0.000 1.014 243 M CA -1.911 53.421 55.300 0.054 0.000 0.956 243 M CB 1.177 33.785 32.600 0.012 0.000 1.551 243 M HN -0.256 nan 8.290 nan 0.000 0.427 244 P HA -0.104 nan 4.420 nan 0.000 0.261 244 P C -0.021 177.275 177.300 -0.006 0.000 1.158 244 P CA 0.543 63.642 63.100 -0.002 0.000 0.758 244 P CB 0.355 32.046 31.700 -0.016 0.000 0.763 245 E N 2.547 122.746 120.200 -0.001 0.000 2.265 245 E HA -0.248 4.103 4.350 0.001 0.000 0.196 245 E C 0.874 177.461 176.600 -0.021 0.000 0.996 245 E CA 1.280 57.678 56.400 -0.004 0.000 0.832 245 E CB -0.045 29.655 29.700 0.001 0.000 0.756 245 E HN 0.441 nan 8.360 nan 0.000 0.491 246 E N -0.320 119.865 120.200 -0.025 0.000 2.268 246 E HA -0.143 4.207 4.350 0.001 0.000 0.195 246 E C 1.701 178.267 176.600 -0.056 0.000 0.995 246 E CA 1.287 57.666 56.400 -0.036 0.000 0.836 246 E CB 0.068 29.750 29.700 -0.030 0.000 0.763 246 E HN 0.463 nan 8.360 nan 0.000 0.491 247 M N -1.078 118.486 119.600 -0.060 0.000 2.751 247 M HA 0.221 4.702 4.480 0.001 0.000 0.252 247 M C 0.790 177.026 176.300 -0.107 0.000 1.264 247 M CA 0.702 55.948 55.300 -0.090 0.000 1.237 247 M CB 0.056 32.608 32.600 -0.079 0.000 1.242 247 M HN 0.009 nan 8.290 nan 0.000 0.525 248 M N 2.319 121.883 119.600 -0.060 0.000 2.036 248 M HA 0.240 4.721 4.480 0.001 0.000 0.337 248 M C -0.496 175.797 176.300 -0.011 0.000 1.012 248 M CA -0.339 54.938 55.300 -0.038 0.000 0.962 248 M CB 0.641 33.260 32.600 0.032 0.000 1.423 248 M HN 0.019 nan 8.290 nan 0.000 0.405 249 N N 2.926 121.607 118.700 -0.032 0.000 2.663 249 N HA 0.092 4.833 4.740 0.001 0.000 0.250 249 N C 0.426 175.943 175.510 0.012 0.000 1.129 249 N CA 0.255 53.298 53.050 -0.012 0.000 0.995 249 N CB 0.535 39.006 38.487 -0.027 0.000 1.324 249 N HN 0.604 nan 8.380 nan 0.000 0.512 250 Q N 1.322 121.145 119.800 0.038 0.000 2.515 250 Q HA -0.017 4.324 4.340 0.001 0.000 0.212 250 Q C 0.876 176.898 176.000 0.037 0.000 0.970 250 Q CA 0.583 56.421 55.803 0.058 0.000 0.941 250 Q CB 0.374 29.164 28.738 0.087 0.000 0.998 250 Q HN 0.526 nan 8.270 nan 0.000 0.518 251 K N -0.010 120.404 120.400 0.023 0.000 2.186 251 K HA -0.029 4.292 4.320 0.001 0.000 0.202 251 K C 1.919 178.529 176.600 0.018 0.000 1.052 251 K CA 0.591 56.888 56.287 0.017 0.000 0.965 251 K CB 0.337 32.843 32.500 0.011 0.000 0.746 251 K HN 0.056 nan 8.250 nan 0.000 0.457 252 V N 0.253 120.176 119.914 0.016 0.000 2.323 252 V HA -0.087 4.033 4.120 0.001 0.000 0.244 252 V C 1.012 177.130 176.094 0.040 0.000 1.041 252 V CA 0.973 63.285 62.300 0.022 0.000 1.025 252 V CB 0.146 31.970 31.823 0.003 0.000 0.656 252 V HN 0.170 nan 8.190 nan 0.000 0.451 253 S N -0.447 115.275 115.700 0.035 0.000 2.584 253 S HA 0.458 4.928 4.470 0.001 0.000 0.280 253 S C -3.098 171.521 174.600 0.032 0.000 1.162 253 S CA -1.000 57.214 58.200 0.022 0.000 0.951 253 S CB 2.093 65.333 63.200 0.066 0.000 1.108 253 S HN 0.088 nan 8.310 nan 0.000 0.464 254 P HA 0.252 nan 4.420 nan 0.000 0.274 254 P C 0.528 177.895 177.300 0.112 0.000 1.237 254 P CA -0.495 62.652 63.100 0.078 0.000 0.793 254 P CB 0.377 32.113 31.700 0.060 0.000 0.977 255 F N 1.336 121.312 119.950 0.043 0.000 2.060 255 F HA -0.023 4.505 4.527 0.001 0.000 0.295 255 F C 1.412 177.256 175.800 0.075 0.000 1.120 255 F CA 1.422 59.451 58.000 0.050 0.000 1.205 255 F CB -0.073 38.964 39.000 0.062 0.000 0.986 255 F HN 0.051 nan 8.300 nan 0.000 0.470 256 M N 2.028 121.793 119.600 0.276 0.000 3.254 256 M HA 0.082 4.563 4.480 0.001 0.000 0.257 256 M C 1.251 177.717 176.300 0.276 0.000 1.490 256 M CA 0.426 55.851 55.300 0.208 0.000 1.620 256 M CB -0.409 32.123 32.600 -0.113 0.000 1.157 256 M HN 0.281 nan 8.290 nan 0.000 0.541 257 R N 1.671 122.283 120.500 0.187 0.000 2.078 257 R HA -0.066 4.275 4.340 0.001 0.000 0.224 257 R C 1.418 177.780 176.300 0.104 0.000 1.149 257 R CA 1.705 57.843 56.100 0.064 0.000 0.916 257 R CB 0.469 30.693 30.300 -0.126 0.000 0.821 257 R HN 0.447 nan 8.270 nan 0.000 0.434 258 K N -2.965 117.382 120.400 -0.089 0.000 2.485 258 K HA 0.186 4.507 4.320 0.001 0.000 0.200 258 K C 0.302 176.317 176.600 -0.975 0.000 1.352 258 K CA 0.603 56.688 56.287 -0.337 0.000 0.953 258 K CB 1.268 33.633 32.500 -0.224 0.000 1.387 258 K HN 0.452 nan 8.250 nan 0.000 0.512 259 G N 3.136 111.506 108.800 -0.717 0.000 2.246 259 G HA2 -0.240 3.721 3.960 0.001 0.000 0.273 259 G HA3 -0.240 3.721 3.960 0.001 0.000 0.273 259 G C 0.057 174.726 174.900 -0.385 0.000 1.055 259 G CA 0.900 45.566 45.100 -0.723 0.000 0.851 259 G HN 0.416 nan 8.290 nan 0.000 0.500 260 I N -3.247 117.216 120.570 -0.179 0.000 3.264 260 I HA 0.875 5.046 4.170 0.001 0.000 0.309 260 I C 0.195 176.383 176.117 0.119 0.000 1.099 260 I CA -2.127 59.143 61.300 -0.050 0.000 0.989 260 I CB 1.747 39.681 38.000 -0.111 0.000 1.250 260 I HN -0.071 nan 8.210 nan 0.000 0.478 261 I N 1.170 121.810 120.570 0.117 0.000 2.460 261 I HA 0.517 4.687 4.170 0.001 0.000 0.298 261 I C 0.891 177.049 176.117 0.068 0.000 0.989 261 I CA -0.115 61.285 61.300 0.168 0.000 1.173 261 I CB 1.610 39.721 38.000 0.186 0.000 1.338 261 I HN 1.042 nan 8.210 nan 0.000 0.456 262 G N 3.734 112.593 108.800 0.098 0.000 2.141 262 G HA2 -0.281 3.679 3.960 0.001 0.000 0.242 262 G HA3 -0.281 3.679 3.960 0.001 0.000 0.242 262 G C 0.639 175.368 174.900 -0.286 0.000 0.982 262 G CA 0.378 45.420 45.100 -0.098 0.000 0.662 262 G HN 0.743 nan 8.290 nan 0.000 0.527 263 D N 0.141 120.496 120.400 -0.075 0.000 2.351 263 D HA -0.061 4.580 4.640 0.001 0.000 0.216 263 D C 2.274 178.609 176.300 0.057 0.000 0.968 263 D CA 1.412 55.390 54.000 -0.036 0.000 0.899 263 D CB -0.316 40.491 40.800 0.012 0.000 0.907 263 D HN 0.757 nan 8.370 nan 0.000 0.514 264 W N 0.860 122.192 121.300 0.053 0.000 2.392 264 W HA -0.133 4.528 4.660 0.001 0.000 0.279 264 W C 1.125 177.737 176.519 0.155 0.000 1.225 264 W CA 0.391 57.820 57.345 0.140 0.000 1.233 264 W CB -0.713 28.706 29.460 -0.068 0.000 1.122 264 W HN -0.031 nan 8.180 nan 0.000 0.561 265 K N 0.813 120.691 120.400 -0.870 0.000 2.360 265 K HA -0.111 4.210 4.320 0.001 0.000 0.201 265 K C 1.202 177.607 176.600 -0.325 0.000 1.046 265 K CA 1.262 57.024 56.287 -0.875 0.000 0.945 265 K CB -0.248 31.635 32.500 -1.028 0.000 0.750 265 K HN 0.120 nan 8.250 nan 0.000 0.464 266 N N -0.097 118.477 118.700 -0.209 0.000 2.270 266 N HA 0.030 4.770 4.740 0.001 0.000 0.198 266 N C 0.300 175.458 175.510 -0.587 0.000 1.117 266 N CA 0.522 53.382 53.050 -0.317 0.000 0.845 266 N CB 0.552 38.842 38.487 -0.329 0.000 0.980 266 N HN 0.367 nan 8.380 nan 0.000 0.486 267 H N -1.619 117.326 119.070 -0.209 0.000 2.627 267 H HA 0.269 4.826 4.556 0.001 0.000 0.211 267 H C -0.465 174.675 175.328 -0.314 0.000 0.873 267 H CA -0.301 55.443 56.048 -0.506 0.000 0.969 267 H CB 0.155 29.248 29.762 -1.114 0.000 1.328 267 H HN -0.057 nan 8.280 nan 0.000 0.423 268 F N 3.868 123.870 119.950 0.087 0.000 2.466 268 F HA 0.253 4.780 4.527 0.001 0.000 0.363 268 F C -1.899 173.989 175.800 0.147 0.000 1.109 268 F CA -2.413 55.725 58.000 0.231 0.000 1.161 268 F CB 0.296 39.475 39.000 0.300 0.000 1.117 268 F HN 0.001 nan 8.300 nan 0.000 0.539 269 P HA 0.068 nan 4.420 nan 0.000 0.271 269 P C 0.537 177.955 177.300 0.197 0.000 1.233 269 P CA -0.150 63.043 63.100 0.155 0.000 0.789 269 P CB 0.791 32.547 31.700 0.095 0.000 0.951 270 E N 0.814 121.097 120.200 0.137 0.000 2.049 270 E HA -0.265 4.086 4.350 0.001 0.000 0.198 270 E C 2.065 178.739 176.600 0.122 0.000 1.007 270 E CA 2.398 58.875 56.400 0.128 0.000 0.809 270 E CB -0.817 28.932 29.700 0.082 0.000 0.749 270 E HN 0.503 nan 8.360 nan 0.000 0.450 271 A N 0.602 123.482 122.820 0.101 0.000 1.873 271 A HA -0.225 4.096 4.320 0.001 0.000 0.218 271 A C 2.219 179.875 177.584 0.120 0.000 1.193 271 A CA 1.690 53.779 52.037 0.088 0.000 0.629 271 A CB -0.900 18.139 19.000 0.066 0.000 0.826 271 A HN 0.274 nan 8.150 nan 0.000 0.447 272 L N -0.200 121.119 121.223 0.159 0.000 2.042 272 L HA -0.170 4.171 4.340 0.001 0.000 0.210 272 L C 2.551 179.616 176.870 0.325 0.000 1.076 272 L CA 2.393 57.367 54.840 0.224 0.000 0.749 272 L CB -0.573 41.618 42.059 0.221 0.000 0.893 272 L HN 0.478 nan 8.230 nan 0.000 0.432 273 R N -0.324 120.361 120.500 0.309 0.000 2.083 273 R HA -0.239 4.102 4.340 0.001 0.000 0.237 273 R C 2.284 178.609 176.300 0.042 0.000 1.137 273 R CA 2.064 58.218 56.100 0.090 0.000 0.951 273 R CB -0.366 29.959 30.300 0.041 0.000 0.851 273 R HN 0.596 nan 8.270 nan 0.000 0.434 274 E N 0.006 120.249 120.200 0.071 0.000 2.110 274 E HA -0.194 4.156 4.350 0.001 0.000 0.193 274 E C 2.206 178.846 176.600 0.066 0.000 0.988 274 E CA 1.038 57.465 56.400 0.045 0.000 0.804 274 E CB 0.081 29.809 29.700 0.046 0.000 0.745 274 E HN 0.268 nan 8.360 nan 0.000 0.458 275 R N -0.714 119.849 120.500 0.104 0.000 2.075 275 R HA -0.105 4.235 4.340 0.001 0.000 0.232 275 R C 2.240 178.622 176.300 0.137 0.000 1.126 275 R CA 1.295 57.455 56.100 0.100 0.000 0.963 275 R CB -0.280 30.077 30.300 0.095 0.000 0.858 275 R HN 0.224 nan 8.270 nan 0.000 0.435 276 F N 1.876 121.848 119.950 0.036 0.000 2.102 276 F HA -0.216 4.311 4.527 0.001 0.000 0.298 276 F C 1.773 177.597 175.800 0.039 0.000 1.105 276 F CA 1.683 59.712 58.000 0.050 0.000 1.239 276 F CB -0.092 38.933 39.000 0.042 0.000 0.991 276 F HN -0.032 nan 8.300 nan 0.000 0.474 277 D N 0.169 120.652 120.400 0.138 0.000 2.144 277 D HA -0.151 4.489 4.640 0.001 0.000 0.199 277 D C 2.196 178.504 176.300 0.014 0.000 0.984 277 D CA 1.037 55.038 54.000 0.000 0.000 0.834 277 D CB -0.294 40.443 40.800 -0.105 0.000 0.955 277 D HN 0.298 nan 8.370 nan 0.000 0.465 278 E N 0.065 120.278 120.200 0.021 0.000 2.051 278 E HA -0.158 4.193 4.350 0.001 0.000 0.192 278 E C 2.006 178.599 176.600 -0.012 0.000 0.991 278 E CA 0.664 57.070 56.400 0.009 0.000 0.799 278 E CB -0.508 29.201 29.700 0.017 0.000 0.748 278 E HN 0.529 nan 8.360 nan 0.000 0.449 279 H N -0.657 118.335 119.070 -0.129 0.000 2.353 279 H HA -0.189 4.368 4.556 0.001 0.000 0.300 279 H C 2.067 177.220 175.328 -0.292 0.000 1.090 279 H CA 1.709 57.620 56.048 -0.228 0.000 1.327 279 H CB -0.276 29.312 29.762 -0.289 0.000 1.383 279 H HN 0.196 nan 8.280 nan 0.000 0.508 280 Y N 2.102 122.192 120.300 -0.350 0.000 2.128 280 Y HA -0.255 4.296 4.550 0.001 0.000 0.284 280 Y C 2.918 178.691 175.900 -0.213 0.000 1.154 280 Y CA 2.492 60.418 58.100 -0.290 0.000 1.149 280 Y CB -0.335 38.005 38.460 -0.199 0.000 0.976 280 Y HN 0.149 nan 8.280 nan 0.000 0.505 281 K N -0.402 120.050 120.400 0.087 0.000 2.063 281 K HA -0.284 4.036 4.320 0.001 0.000 0.208 281 K C 1.980 178.516 176.600 -0.107 0.000 1.048 281 K CA 1.992 58.303 56.287 0.040 0.000 0.928 281 K CB -0.162 32.359 32.500 0.035 0.000 0.713 281 K HN 0.297 nan 8.250 nan 0.000 0.442 282 Q N 0.265 119.948 119.800 -0.195 0.000 2.172 282 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 282 Q C 2.045 177.862 176.000 -0.306 0.000 0.964 282 Q CA 1.185 56.854 55.803 -0.224 0.000 0.855 282 Q CB 0.061 28.660 28.738 -0.231 0.000 0.918 282 Q HN 0.325 nan 8.270 nan 0.000 0.444 283 Q N -1.157 118.349 119.800 -0.490 0.000 2.137 283 Q HA 0.061 4.401 4.340 0.001 0.000 0.198 283 Q C 1.104 176.928 176.000 -0.293 0.000 0.960 283 Q CA 0.887 56.383 55.803 -0.511 0.000 0.847 283 Q CB 0.228 28.401 28.738 -0.942 0.000 0.915 283 Q HN 0.384 nan 8.270 nan 0.000 0.448 284 M N -0.147 119.272 119.600 -0.302 0.000 2.383 284 M HA 0.122 4.603 4.480 0.001 0.000 0.247 284 M C 1.491 177.751 176.300 -0.066 0.000 1.117 284 M CA 0.058 55.252 55.300 -0.176 0.000 0.995 284 M CB -0.076 32.348 32.600 -0.293 0.000 1.480 284 M HN 0.058 nan 8.290 nan 0.000 0.485 285 K N 1.826 122.182 120.400 -0.075 0.000 2.071 285 K HA -0.243 4.077 4.320 0.001 0.000 0.217 285 K C 0.322 176.919 176.600 -0.004 0.000 1.054 285 K CA 2.337 58.606 56.287 -0.031 0.000 0.937 285 K CB 0.064 32.535 32.500 -0.048 0.000 0.719 285 K HN 0.180 nan 8.250 nan 0.000 0.454 286 D N -0.736 119.660 120.400 -0.007 0.000 2.395 286 D HA 0.086 4.727 4.640 0.001 0.000 0.226 286 D C -1.101 175.222 176.300 0.039 0.000 1.146 286 D CA -0.031 53.978 54.000 0.015 0.000 0.830 286 D CB 0.218 41.024 40.800 0.009 0.000 0.958 286 D HN 0.166 nan 8.370 nan 0.000 0.501 287 C N 1.311 120.629 119.300 0.030 0.000 2.325 287 C HA 0.251 4.712 4.460 0.001 0.000 0.347 287 C C 1.999 176.984 174.990 -0.010 0.000 1.263 287 C CA -0.372 58.661 59.018 0.024 0.000 1.806 287 C CB -0.508 27.221 27.740 -0.018 0.000 2.405 287 C HN 0.473 nan 8.230 nan 0.000 0.537 288 T N 2.516 117.104 114.554 0.057 0.000 3.194 288 T HA 0.059 4.410 4.350 0.001 0.000 0.251 288 T C 0.465 175.027 174.700 -0.229 0.000 1.132 288 T CA -0.063 62.074 62.100 0.061 0.000 1.028 288 T CB -0.595 68.436 68.868 0.271 0.000 0.976 288 T HN 0.485 nan 8.240 nan 0.000 0.535 289 V N 2.126 121.561 119.914 -0.798 0.000 2.617 289 V HA 0.084 4.205 4.120 0.001 0.000 0.304 289 V C 0.701 176.526 176.094 -0.448 0.000 1.040 289 V CA -0.052 61.493 62.300 -1.257 0.000 1.149 289 V CB 0.322 31.505 31.823 -1.066 0.000 0.914 289 V HN 0.502 nan 8.190 nan 0.000 0.487 290 K N 5.391 125.558 120.400 -0.389 0.000 2.296 290 K HA 0.336 4.657 4.320 0.001 0.000 0.257 290 K C -0.779 175.469 176.600 -0.588 0.000 1.088 290 K CA -0.433 55.688 56.287 -0.277 0.000 0.980 290 K CB 0.051 32.437 32.500 -0.189 0.000 1.430 290 K HN 0.440 nan 8.250 nan 0.000 0.441 291 F N 2.346 122.145 119.950 -0.251 0.000 2.429 291 F HA 0.218 4.746 4.527 0.001 0.000 0.348 291 F C 1.192 176.837 175.800 -0.258 0.000 1.109 291 F CA -0.279 57.571 58.000 -0.251 0.000 1.232 291 F CB 0.743 39.806 39.000 0.106 0.000 1.157 291 F HN 0.385 nan 8.300 nan 0.000 0.564 292 R N 4.508 124.970 120.500 -0.064 0.000 2.537 292 R HA 0.147 4.487 4.340 0.001 0.000 0.280 292 R C 0.116 176.448 176.300 0.054 0.000 1.058 292 R CA -0.501 55.581 56.100 -0.029 0.000 1.057 292 R CB 0.458 30.757 30.300 -0.002 0.000 0.973 292 R HN 0.768 nan 8.270 nan 0.000 0.438 293 M N 3.963 123.578 119.600 0.026 0.000 2.239 293 M HA 0.078 4.558 4.480 0.001 0.000 0.348 293 M C -0.939 175.390 176.300 0.048 0.000 1.239 293 M CA 0.854 56.174 55.300 0.033 0.000 1.114 293 M CB 0.663 33.275 32.600 0.019 0.000 1.641 293 M HN 0.695 nan 8.290 nan 0.000 0.453 294 E N 0.000 120.234 120.200 0.057 0.000 2.725 294 E HA 0.000 4.351 4.350 0.001 0.000 0.291 294 E CA 0.000 56.445 56.400 0.075 0.000 0.976 294 E CB 0.000 29.767 29.700 0.112 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440