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 2ft3_1_C DATA FIRST_RESID 25 DATA SEQUENCE AMcPFGcHcH LRVVQcSDLG LKAVPKEISP DTTLLDLQNN DISELRKDDF DATA SEQUENCE KGLQHLYALV LVNNKISKIH EKAFSPLRKL QKLYISKNHL VEIPPNLPSS DATA SEQUENCE LVELRIHDNR IRKVPKGVFS GLRNMNCIEM GGNPLENSGF EPGAFDGLKL DATA SEQUENCE NYLRISEAKL TGIPKDLPET LNELHLDHNK IQAIELEDLL RYSKLYRLGL DATA SEQUENCE GHNQIRMIEN GSLSFLPTLR ELHLDNNKLS RVPAGLPDLK LLQVVYLHTN DATA SEQUENCE NITKVGVNDF cPVGFGVKRA YYNGISLFNN PVPYWEVQPA TFRcVTDRLA DATA SEQUENCE IQF 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.592 177.584 0.014 0.000 1.274 25 A CA 0.000 52.046 52.037 0.014 0.000 0.836 25 A CB 0.000 19.010 19.000 0.016 0.000 0.831 26 M N 1.233 120.838 119.600 0.009 0.000 2.131 26 M HA 0.178 4.658 4.480 0.000 0.000 0.283 26 M C 1.077 177.382 176.300 0.008 0.000 1.225 26 M CA 0.330 55.631 55.300 0.002 0.000 1.153 26 M CB 0.254 32.850 32.600 -0.006 0.000 1.380 26 M HN 1.024 nan 8.290 nan 0.000 0.458 27 c N 0.049 118.649 118.600 0.000 0.000 2.403 27 c HA 0.677 5.247 4.570 0.000 0.000 0.361 27 c C -2.175 171.932 174.090 0.027 0.000 1.274 27 c CA -1.850 54.487 56.329 0.014 0.000 2.433 27 c CB -0.432 42.087 42.510 0.014 0.000 2.323 27 c HN 0.533 nan 8.230 nan 0.000 0.614 28 P HA 0.032 nan 4.420 nan 0.000 0.267 28 P C 0.457 177.824 177.300 0.112 0.000 1.201 28 P CA 0.132 63.283 63.100 0.084 0.000 0.775 28 P CB 0.172 31.917 31.700 0.075 0.000 0.854 29 F N 2.187 122.145 119.950 0.013 0.000 2.011 29 F HA -0.184 4.343 4.527 0.000 0.000 0.296 29 F C 2.380 178.194 175.800 0.023 0.000 1.144 29 F CA 2.726 60.735 58.000 0.014 0.000 1.185 29 F CB -1.031 37.975 39.000 0.009 0.000 0.961 29 F HN 0.410 nan 8.300 nan 0.000 0.485 30 G N -0.303 108.651 108.800 0.257 0.000 2.450 30 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 30 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 30 G C 0.500 175.424 174.900 0.041 0.000 1.130 30 G CA 0.752 45.929 45.100 0.129 0.000 0.760 30 G HN 0.444 nan 8.290 nan 0.000 0.557 31 c N 0.984 119.617 118.600 0.054 0.000 2.665 31 c HA 0.316 4.886 4.570 0.000 0.000 0.416 31 c C 0.516 174.640 174.090 0.057 0.000 1.305 31 c CA -0.739 55.629 56.329 0.064 0.000 1.903 31 c CB -0.311 42.236 42.510 0.062 0.000 2.704 31 c HN 0.543 nan 8.230 nan 0.000 0.629 32 H N 1.941 121.004 119.070 -0.012 0.000 2.572 32 H HA 0.641 5.197 4.556 0.000 0.000 0.359 32 H C -0.755 174.582 175.328 0.015 0.000 1.134 32 H CA -0.487 55.551 56.048 -0.017 0.000 1.187 32 H CB 1.687 31.438 29.762 -0.018 0.000 1.597 32 H HN 1.009 nan 8.280 nan 0.000 0.524 33 c N 3.616 122.014 118.600 -0.337 0.000 3.181 33 c HA 0.613 5.183 4.570 0.000 0.000 0.362 33 c C -1.715 172.328 174.090 -0.078 0.000 1.125 33 c CA -0.823 55.471 56.329 -0.060 0.000 1.265 33 c CB 0.665 43.188 42.510 0.021 0.000 1.632 33 c HN 1.029 nan 8.230 nan 0.000 0.525 34 H N 2.404 121.437 119.070 -0.061 0.000 2.966 34 H HA 0.606 5.162 4.556 0.000 0.000 0.347 34 H C -0.035 175.293 175.328 0.001 0.000 1.048 34 H CA -0.809 55.212 56.048 -0.045 0.000 1.295 34 H CB 1.032 30.805 29.762 0.018 0.000 1.744 34 H HN 1.160 nan 8.280 nan 0.000 0.513 35 L N 5.399 126.457 121.223 -0.276 0.000 3.713 35 L HA -0.367 3.974 4.340 0.000 0.000 0.499 35 L C 0.334 177.135 176.870 -0.114 0.000 1.281 35 L CA 0.991 55.671 54.840 -0.267 0.000 0.796 35 L CB -1.204 40.595 42.059 -0.433 0.000 1.535 35 L HN 0.928 nan 8.230 nan 0.000 0.851 36 R N -3.472 116.997 120.500 -0.053 0.000 3.963 36 R HA -0.156 4.184 4.340 0.000 0.000 0.394 36 R C -0.153 176.158 176.300 0.018 0.000 1.131 36 R CA 1.022 57.115 56.100 -0.012 0.000 1.059 36 R CB -1.793 28.492 30.300 -0.026 0.000 1.614 36 R HN 0.289 nan 8.270 nan 0.000 0.546 37 V N 1.258 121.190 119.914 0.030 0.000 2.417 37 V HA 0.469 4.589 4.120 0.000 0.000 0.291 37 V C 0.392 176.538 176.094 0.087 0.000 1.024 37 V CA -0.745 61.594 62.300 0.065 0.000 0.861 37 V CB 2.148 34.020 31.823 0.082 0.000 0.985 37 V HN -0.040 nan 8.190 nan 0.000 0.436 38 V N 4.507 124.472 119.914 0.086 0.000 2.357 38 V HA 0.418 4.538 4.120 0.000 0.000 0.284 38 V C -0.225 175.930 176.094 0.102 0.000 1.018 38 V CA -0.478 61.876 62.300 0.091 0.000 0.841 38 V CB 1.621 33.491 31.823 0.078 0.000 0.991 38 V HN 0.946 nan 8.190 nan 0.000 0.437 39 Q N 4.440 124.318 119.800 0.131 0.000 2.400 39 Q HA 0.386 4.726 4.340 0.000 0.000 0.255 39 Q C -0.787 175.272 176.000 0.098 0.000 1.008 39 Q CA -0.123 55.748 55.803 0.113 0.000 0.841 39 Q CB 0.995 29.809 28.738 0.127 0.000 1.220 39 Q HN 0.727 nan 8.270 nan 0.000 0.474 40 c N 3.492 122.141 118.600 0.082 0.000 3.094 40 c HA 0.575 5.145 4.570 0.000 0.000 0.262 40 c C -0.429 173.701 174.090 0.067 0.000 1.459 40 c CA -0.587 55.788 56.329 0.076 0.000 1.570 40 c CB -0.937 41.620 42.510 0.078 0.000 2.056 40 c HN 0.744 nan 8.230 nan 0.000 0.499 41 S N 1.346 117.081 115.700 0.057 0.000 2.472 41 S HA 0.509 4.980 4.470 0.000 0.000 0.303 41 S C 0.013 174.639 174.600 0.044 0.000 1.099 41 S CA -0.368 57.862 58.200 0.050 0.000 1.077 41 S CB 1.091 64.316 63.200 0.042 0.000 1.031 41 S HN 0.694 nan 8.310 nan 0.000 0.487 42 D N 0.185 120.611 120.400 0.044 0.000 3.070 42 D HA -0.133 4.507 4.640 0.000 0.000 0.210 42 D C 0.590 176.915 176.300 0.042 0.000 1.103 42 D CA 0.595 54.618 54.000 0.039 0.000 0.980 42 D CB -1.379 39.439 40.800 0.031 0.000 1.100 42 D HN 0.453 nan 8.370 nan 0.000 0.423 43 L N 0.057 121.310 121.223 0.049 0.000 2.341 43 L HA 0.167 4.507 4.340 0.000 0.000 0.214 43 L C 1.706 178.602 176.870 0.044 0.000 1.115 43 L CA 0.956 55.828 54.840 0.055 0.000 0.820 43 L CB -0.094 42.007 42.059 0.070 0.000 0.944 43 L HN 0.276 nan 8.230 nan 0.000 0.452 44 G N 1.505 110.328 108.800 0.039 0.000 2.351 44 G HA2 -0.260 3.700 3.960 0.000 0.000 0.297 44 G HA3 -0.260 3.700 3.960 0.000 0.000 0.297 44 G C -0.018 174.896 174.900 0.024 0.000 1.054 44 G CA -0.214 44.904 45.100 0.029 0.000 1.123 44 G HN 0.197 nan 8.290 nan 0.000 0.512 45 L N -0.501 120.739 121.223 0.028 0.000 2.397 45 L HA 0.283 4.623 4.340 0.000 0.000 0.271 45 L C 1.945 178.819 176.870 0.006 0.000 1.148 45 L CA -0.122 54.730 54.840 0.019 0.000 0.825 45 L CB 0.815 42.890 42.059 0.027 0.000 1.117 45 L HN 0.552 nan 8.230 nan 0.000 0.456 46 K N 2.103 122.499 120.400 -0.006 0.000 2.057 46 K HA 0.103 4.423 4.320 0.000 0.000 0.207 46 K C 0.630 177.216 176.600 -0.024 0.000 1.049 46 K CA 1.168 57.445 56.287 -0.016 0.000 0.931 46 K CB 0.044 32.531 32.500 -0.022 0.000 0.714 46 K HN 0.621 nan 8.250 nan 0.000 0.440 47 A N 0.347 123.150 122.820 -0.029 0.000 2.524 47 A HA 0.532 4.852 4.320 0.000 0.000 0.289 47 A C -1.044 176.510 177.584 -0.051 0.000 1.248 47 A CA -0.887 51.122 52.037 -0.047 0.000 0.712 47 A CB 1.191 20.149 19.000 -0.069 0.000 1.312 47 A HN -0.041 nan 8.150 nan 0.000 0.441 48 V N 2.887 122.744 119.914 -0.095 0.000 2.540 48 V HA 0.225 4.345 4.120 0.000 0.000 0.297 48 V C -1.796 174.241 176.094 -0.094 0.000 1.024 48 V CA -0.447 61.790 62.300 -0.106 0.000 1.105 48 V CB -0.002 31.650 31.823 -0.285 0.000 0.938 48 V HN 0.752 nan 8.190 nan 0.000 0.482 49 P HA 0.188 nan 4.420 nan 0.000 0.271 49 P C 0.189 177.469 177.300 -0.034 0.000 1.218 49 P CA -0.350 62.739 63.100 -0.019 0.000 0.780 49 P CB 0.960 32.672 31.700 0.021 0.000 0.901 50 K N 0.507 120.888 120.400 -0.030 0.000 2.217 50 K HA -0.018 4.302 4.320 0.000 0.000 0.202 50 K C 0.496 177.090 176.600 -0.011 0.000 1.051 50 K CA 0.898 57.164 56.287 -0.034 0.000 0.952 50 K CB 0.122 32.603 32.500 -0.032 0.000 0.736 50 K HN 0.422 nan 8.250 nan 0.000 0.453 51 E N 1.505 121.709 120.200 0.007 0.000 1.932 51 E HA 0.203 4.553 4.350 0.000 0.000 0.259 51 E C -0.723 175.893 176.600 0.026 0.000 1.099 51 E CA 0.111 56.521 56.400 0.017 0.000 0.970 51 E CB 0.095 29.810 29.700 0.025 0.000 1.143 51 E HN 0.224 nan 8.360 nan 0.000 0.441 52 I N 1.480 122.067 120.570 0.028 0.000 2.448 52 I HA 0.097 4.267 4.170 0.000 0.000 0.281 52 I C 0.501 176.645 176.117 0.044 0.000 1.027 52 I CA -0.801 60.525 61.300 0.044 0.000 1.111 52 I CB 1.672 39.710 38.000 0.064 0.000 1.236 52 I HN 0.096 nan 8.210 nan 0.000 0.452 53 S N 7.103 122.826 115.700 0.039 0.000 2.561 53 S HA 0.089 4.559 4.470 0.000 0.000 0.294 53 S C -1.508 173.122 174.600 0.050 0.000 1.294 53 S CA -0.397 57.825 58.200 0.037 0.000 1.055 53 S CB 0.788 64.007 63.200 0.032 0.000 0.819 53 S HN 0.409 nan 8.310 nan 0.000 0.503 54 P HA 0.001 nan 4.420 nan 0.000 0.221 54 P C 0.530 177.885 177.300 0.093 0.000 1.150 54 P CA 0.714 63.849 63.100 0.057 0.000 0.800 54 P CB 0.017 31.739 31.700 0.037 0.000 0.787 55 D N -1.269 119.183 120.400 0.086 0.000 2.354 55 D HA -0.075 4.565 4.640 0.000 0.000 0.216 55 D C 0.378 176.728 176.300 0.082 0.000 0.970 55 D CA 1.017 55.072 54.000 0.092 0.000 0.905 55 D CB -1.109 39.717 40.800 0.042 0.000 0.903 55 D HN 0.155 nan 8.370 nan 0.000 0.508 56 T N -0.248 114.355 114.554 0.081 0.000 2.888 56 T HA 0.093 4.443 4.350 0.000 0.000 0.301 56 T C 1.363 176.120 174.700 0.096 0.000 1.001 56 T CA 0.437 62.583 62.100 0.076 0.000 1.147 56 T CB 1.583 70.496 68.868 0.075 0.000 0.931 56 T HN 0.046 nan 8.240 nan 0.000 0.541 57 T N 2.912 117.515 114.554 0.082 0.000 3.026 57 T HA 0.293 4.643 4.350 0.000 0.000 0.245 57 T C 0.224 175.003 174.700 0.132 0.000 1.004 57 T CA 0.026 62.191 62.100 0.108 0.000 1.069 57 T CB 0.119 69.026 68.868 0.065 0.000 1.005 57 T HN 0.217 nan 8.240 nan 0.000 0.472 58 L N 2.067 123.348 121.223 0.097 0.000 2.329 58 L HA 0.610 4.950 4.340 0.000 0.000 0.279 58 L C -0.866 176.035 176.870 0.052 0.000 1.014 58 L CA -0.611 54.271 54.840 0.071 0.000 0.814 58 L CB 2.036 44.138 42.059 0.073 0.000 1.257 58 L HN 0.209 nan 8.230 nan 0.000 0.424 59 L N 3.465 124.703 121.223 0.025 0.000 2.388 59 L HA 0.411 4.751 4.340 0.000 0.000 0.267 59 L C -1.347 175.550 176.870 0.044 0.000 0.995 59 L CA -0.359 54.515 54.840 0.056 0.000 0.864 59 L CB 1.382 43.491 42.059 0.082 0.000 1.216 59 L HN 0.551 nan 8.230 nan 0.000 0.430 60 D N 6.464 126.898 120.400 0.057 0.000 2.443 60 D HA 0.308 4.948 4.640 0.000 0.000 0.221 60 D C -0.417 175.926 176.300 0.072 0.000 1.097 60 D CA -0.172 53.861 54.000 0.054 0.000 0.865 60 D CB 0.740 41.571 40.800 0.051 0.000 1.034 60 D HN 0.519 nan 8.370 nan 0.000 0.511 61 L N 1.772 123.044 121.223 0.082 0.000 2.488 61 L HA 0.523 4.863 4.340 0.000 0.000 0.250 61 L C -0.523 176.397 176.870 0.084 0.000 1.280 61 L CA -0.892 53.999 54.840 0.086 0.000 0.929 61 L CB 0.999 43.117 42.059 0.098 0.000 1.200 61 L HN 0.079 nan 8.230 nan 0.000 0.495 62 Q N 2.445 122.289 119.800 0.073 0.000 2.245 62 Q HA 0.294 4.634 4.340 0.000 0.000 0.256 62 Q C 0.174 176.211 176.000 0.061 0.000 0.942 62 Q CA -0.285 55.561 55.803 0.071 0.000 0.896 62 Q CB 1.313 30.091 28.738 0.068 0.000 1.272 62 Q HN 0.681 nan 8.270 nan 0.000 0.442 63 N N 2.264 121.002 118.700 0.062 0.000 2.726 63 N HA -0.194 4.546 4.740 0.000 0.000 0.253 63 N C -1.533 174.007 175.510 0.049 0.000 1.059 63 N CA 0.821 53.903 53.050 0.053 0.000 0.701 63 N CB -0.680 37.833 38.487 0.044 0.000 0.899 63 N HN 0.755 nan 8.380 nan 0.000 0.548 64 N N -0.181 118.550 118.700 0.052 0.000 3.223 64 N HA 0.345 5.085 4.740 0.000 0.000 0.350 64 N C -0.632 174.900 175.510 0.036 0.000 1.425 64 N CA -0.329 52.747 53.050 0.044 0.000 0.668 64 N CB 0.396 38.911 38.487 0.046 0.000 1.435 64 N HN 0.228 nan 8.380 nan 0.000 0.569 65 D N 0.542 120.957 120.400 0.025 0.000 2.673 65 D HA 0.312 4.952 4.640 0.000 0.000 0.278 65 D C -0.192 176.107 176.300 -0.002 0.000 1.393 65 D CA -0.036 53.970 54.000 0.009 0.000 0.805 65 D CB 1.119 41.920 40.800 0.001 0.000 1.110 65 D HN 0.326 nan 8.370 nan 0.000 0.476 66 I N 1.374 121.950 120.570 0.011 0.000 2.752 66 I HA -0.114 4.056 4.170 0.000 0.000 0.289 66 I C 1.385 177.499 176.117 -0.004 0.000 1.197 66 I CA 0.661 61.963 61.300 0.004 0.000 1.432 66 I CB 0.818 38.834 38.000 0.027 0.000 1.359 66 I HN -0.133 nan 8.210 nan 0.000 0.571 67 S N 3.932 119.618 115.700 -0.022 0.000 2.539 67 S HA 0.125 4.595 4.470 0.000 0.000 0.226 67 S C 0.106 174.695 174.600 -0.019 0.000 1.054 67 S CA -0.351 57.828 58.200 -0.035 0.000 0.910 67 S CB 0.197 63.366 63.200 -0.052 0.000 0.818 67 S HN 0.818 nan 8.310 nan 0.000 0.490 68 E N 0.462 120.650 120.200 -0.020 0.000 2.458 68 E HA 0.620 4.970 4.350 0.000 0.000 0.278 68 E C -1.851 174.727 176.600 -0.037 0.000 1.004 68 E CA -1.117 55.274 56.400 -0.015 0.000 0.823 68 E CB 0.885 30.573 29.700 -0.018 0.000 1.396 68 E HN -0.150 nan 8.360 nan 0.000 0.463 69 L N 1.507 122.702 121.223 -0.046 0.000 2.343 69 L HA 0.490 4.830 4.340 0.000 0.000 0.278 69 L C 0.003 176.801 176.870 -0.120 0.000 0.996 69 L CA -0.497 54.275 54.840 -0.114 0.000 0.831 69 L CB 1.002 43.000 42.059 -0.101 0.000 1.232 69 L HN 0.596 nan 8.230 nan 0.000 0.413 70 R N 1.446 121.836 120.500 -0.182 0.000 2.549 70 R HA 0.289 4.629 4.340 0.000 0.000 0.267 70 R C 1.143 177.259 176.300 -0.306 0.000 1.045 70 R CA -0.726 55.274 56.100 -0.167 0.000 1.115 70 R CB 1.736 31.945 30.300 -0.150 0.000 1.121 70 R HN 0.483 nan 8.270 nan 0.000 0.543 71 K N 1.016 121.081 120.400 -0.558 0.000 2.049 71 K HA -0.241 4.079 4.320 0.000 0.000 0.219 71 K C 0.177 176.569 176.600 -0.345 0.000 1.056 71 K CA 2.142 57.962 56.287 -0.779 0.000 0.946 71 K CB 0.015 32.005 32.500 -0.850 0.000 0.723 71 K HN 0.528 nan 8.250 nan 0.000 0.453 72 D N 0.283 120.528 120.400 -0.258 0.000 2.388 72 D HA -0.011 4.629 4.640 0.000 0.000 0.221 72 D C 0.652 176.841 176.300 -0.184 0.000 1.133 72 D CA 0.021 53.922 54.000 -0.166 0.000 0.831 72 D CB 0.368 41.093 40.800 -0.125 0.000 0.962 72 D HN 0.234 nan 8.370 nan 0.000 0.502 73 D N 0.084 120.314 120.400 -0.283 0.000 2.133 73 D HA -0.148 4.492 4.640 0.000 0.000 0.195 73 D C 1.000 176.978 176.300 -0.537 0.000 0.997 73 D CA 0.992 54.718 54.000 -0.456 0.000 0.840 73 D CB 0.045 40.455 40.800 -0.651 0.000 0.947 73 D HN 0.262 nan 8.370 nan 0.000 0.452 74 F N -0.151 119.751 119.950 -0.081 0.000 2.653 74 F HA 0.221 4.748 4.527 0.000 0.000 0.304 74 F C 0.838 176.618 175.800 -0.034 0.000 1.092 74 F CA -0.652 57.323 58.000 -0.042 0.000 1.279 74 F CB 0.193 39.179 39.000 -0.022 0.000 1.044 74 F HN -0.355 nan 8.300 nan 0.000 0.564 75 K N 0.946 121.382 120.400 0.060 0.000 2.543 75 K HA 0.116 4.436 4.320 0.000 0.000 0.279 75 K C 1.284 177.907 176.600 0.039 0.000 1.001 75 K CA 1.218 57.525 56.287 0.032 0.000 1.088 75 K CB 0.013 32.503 32.500 -0.015 0.000 0.863 75 K HN 0.445 nan 8.250 nan 0.000 0.488 76 G N 3.252 112.069 108.800 0.027 0.000 2.160 76 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 76 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 76 G C -0.205 174.704 174.900 0.015 0.000 1.008 76 G CA 0.112 45.217 45.100 0.009 0.000 0.724 76 G HN 0.472 nan 8.290 nan 0.000 0.514 77 L N 0.708 121.957 121.223 0.043 0.000 2.783 77 L HA 0.356 4.696 4.340 0.000 0.000 0.235 77 L C 1.734 178.605 176.870 0.001 0.000 1.260 77 L CA 0.273 55.140 54.840 0.046 0.000 1.184 77 L CB 0.539 42.658 42.059 0.100 0.000 1.472 77 L HN 0.406 nan 8.230 nan 0.000 0.426 78 Q N -1.245 118.506 119.800 -0.082 0.000 2.472 78 Q HA -0.039 4.301 4.340 0.000 0.000 0.208 78 Q C 0.580 176.461 176.000 -0.199 0.000 0.958 78 Q CA 0.895 56.604 55.803 -0.158 0.000 0.932 78 Q CB 0.103 28.690 28.738 -0.252 0.000 1.007 78 Q HN 0.692 nan 8.270 nan 0.000 0.508 79 H N -0.785 118.302 119.070 0.028 0.000 2.594 79 H HA 0.130 4.686 4.556 0.000 0.000 0.279 79 H C -0.384 174.972 175.328 0.046 0.000 1.042 79 H CA -0.691 55.374 56.048 0.030 0.000 1.177 79 H CB 0.683 30.456 29.762 0.018 0.000 1.524 79 H HN 0.026 nan 8.280 nan 0.000 0.537 80 L N 1.820 123.115 121.223 0.121 0.000 2.562 80 L HA -0.108 4.232 4.340 0.000 0.000 0.271 80 L C 0.821 177.749 176.870 0.097 0.000 1.167 80 L CA 0.422 55.312 54.840 0.083 0.000 0.917 80 L CB -0.055 42.011 42.059 0.012 0.000 1.187 80 L HN 0.255 nan 8.230 nan 0.000 0.482 81 Y N 5.682 125.966 120.300 -0.026 0.000 2.239 81 Y HA 0.533 5.083 4.550 0.000 0.000 0.293 81 Y C 0.522 176.363 175.900 -0.099 0.000 1.126 81 Y CA 0.596 58.667 58.100 -0.049 0.000 1.128 81 Y CB 0.105 38.542 38.460 -0.039 0.000 1.066 81 Y HN 0.576 nan 8.280 nan 0.000 0.516 82 A N 1.242 123.797 122.820 -0.443 0.000 2.343 82 A HA 0.609 4.929 4.320 0.000 0.000 0.316 82 A C -2.101 175.291 177.584 -0.319 0.000 1.104 82 A CA -0.609 51.072 52.037 -0.593 0.000 0.768 82 A CB 1.166 19.724 19.000 -0.737 0.000 1.213 82 A HN 0.413 nan 8.150 nan 0.000 0.456 83 L N 3.243 124.266 121.223 -0.333 0.000 2.349 83 L HA 0.692 5.032 4.340 0.000 0.000 0.278 83 L C -1.219 175.545 176.870 -0.177 0.000 0.996 83 L CA -0.336 54.381 54.840 -0.205 0.000 0.825 83 L CB 1.830 43.760 42.059 -0.216 0.000 1.243 83 L HN 0.356 nan 8.230 nan 0.000 0.412 84 V N 7.478 127.346 119.914 -0.077 0.000 2.294 84 V HA 0.278 4.398 4.120 0.000 0.000 0.272 84 V C 0.796 176.939 176.094 0.081 0.000 1.027 84 V CA -0.160 62.138 62.300 -0.003 0.000 0.823 84 V CB 1.049 32.881 31.823 0.016 0.000 1.030 84 V HN 0.776 nan 8.190 nan 0.000 0.457 85 L N 4.401 125.692 121.223 0.114 0.000 2.667 85 L HA 0.218 4.558 4.340 0.000 0.000 0.232 85 L C 0.637 177.586 176.870 0.131 0.000 1.138 85 L CA 0.015 54.938 54.840 0.139 0.000 0.921 85 L CB 0.595 42.761 42.059 0.179 0.000 1.180 85 L HN 0.441 nan 8.230 nan 0.000 0.487 86 V N 0.520 120.513 119.914 0.132 0.000 3.209 86 V HA -0.144 3.977 4.120 0.000 0.000 0.305 86 V C 1.176 177.326 176.094 0.095 0.000 1.127 86 V CA 0.266 62.635 62.300 0.115 0.000 1.235 86 V CB -0.023 31.863 31.823 0.105 0.000 0.987 86 V HN 0.676 nan 8.190 nan 0.000 0.499 87 N N 1.971 120.722 118.700 0.086 0.000 2.738 87 N HA -0.188 4.552 4.740 0.000 0.000 0.249 87 N C -0.345 175.215 175.510 0.083 0.000 1.047 87 N CA 0.916 54.012 53.050 0.077 0.000 0.707 87 N CB -0.988 37.534 38.487 0.059 0.000 0.937 87 N HN 0.903 nan 8.380 nan 0.000 0.545 88 N N 0.010 118.770 118.700 0.100 0.000 3.091 88 N HA 0.398 5.138 4.740 0.000 0.000 0.329 88 N C -0.366 175.221 175.510 0.129 0.000 1.430 88 N CA -0.512 52.595 53.050 0.095 0.000 0.755 88 N CB 0.747 39.287 38.487 0.090 0.000 1.626 88 N HN 0.274 nan 8.380 nan 0.000 0.614 89 K N 0.871 121.321 120.400 0.083 0.000 3.122 89 K HA 0.465 4.785 4.320 0.000 0.000 0.193 89 K C -0.334 176.263 176.600 -0.005 0.000 1.141 89 K CA -0.254 56.064 56.287 0.052 0.000 0.975 89 K CB -0.091 32.292 32.500 -0.196 0.000 1.173 89 K HN 0.367 nan 8.250 nan 0.000 0.546 90 I N 2.048 122.673 120.570 0.091 0.000 2.588 90 I HA -0.087 4.083 4.170 0.000 0.000 0.283 90 I C 1.012 177.183 176.117 0.091 0.000 1.119 90 I CA 0.290 61.635 61.300 0.076 0.000 1.419 90 I CB 1.218 39.282 38.000 0.107 0.000 1.394 90 I HN 0.668 nan 8.210 nan 0.000 0.562 91 S N 3.826 119.557 115.700 0.050 0.000 2.733 91 S HA 0.291 4.761 4.470 0.000 0.000 0.270 91 S C 0.107 174.729 174.600 0.036 0.000 1.062 91 S CA -0.558 57.676 58.200 0.057 0.000 1.256 91 S CB 0.330 63.548 63.200 0.030 0.000 1.187 91 S HN 0.575 nan 8.310 nan 0.000 0.666 92 K N 1.336 121.752 120.400 0.026 0.000 2.541 92 K HA 0.557 4.877 4.320 0.000 0.000 0.250 92 K C -1.725 174.886 176.600 0.019 0.000 0.950 92 K CA -0.295 56.001 56.287 0.015 0.000 0.805 92 K CB 2.121 34.621 32.500 -0.001 0.000 1.166 92 K HN 0.241 nan 8.250 nan 0.000 0.430 93 I N 3.237 123.822 120.570 0.025 0.000 2.437 93 I HA 0.138 4.308 4.170 0.000 0.000 0.279 93 I C 0.277 176.411 176.117 0.028 0.000 1.028 93 I CA -0.870 60.440 61.300 0.017 0.000 1.142 93 I CB 0.799 38.828 38.000 0.048 0.000 1.266 93 I HN 0.615 nan 8.210 nan 0.000 0.461 94 H N 6.418 125.441 119.070 -0.078 0.000 3.119 94 H HA -0.060 4.496 4.556 0.000 0.000 0.334 94 H C 0.860 176.155 175.328 -0.055 0.000 1.042 94 H CA 1.300 57.309 56.048 -0.066 0.000 1.354 94 H CB 1.056 30.770 29.762 -0.081 0.000 1.285 94 H HN 0.656 nan 8.280 nan 0.000 0.601 95 E N 3.112 123.337 120.200 0.041 0.000 2.038 95 E HA -0.159 4.191 4.350 0.000 0.000 0.195 95 E C 1.274 178.011 176.600 0.228 0.000 1.000 95 E CA 0.926 57.397 56.400 0.119 0.000 0.803 95 E CB 0.173 29.880 29.700 0.012 0.000 0.750 95 E HN 0.448 nan 8.360 nan 0.000 0.448 96 K N 0.309 120.935 120.400 0.377 0.000 2.522 96 K HA 0.161 4.481 4.320 0.000 0.000 0.194 96 K C 1.421 178.033 176.600 0.019 0.000 1.026 96 K CA 0.200 56.568 56.287 0.136 0.000 1.119 96 K CB 0.324 32.874 32.500 0.083 0.000 0.856 96 K HN 0.070 nan 8.250 nan 0.000 0.513 97 A N 0.220 123.035 122.820 -0.008 0.000 1.902 97 A HA -0.089 4.231 4.320 0.000 0.000 0.217 97 A C 1.723 179.224 177.584 -0.138 0.000 1.181 97 A CA 1.183 53.120 52.037 -0.167 0.000 0.623 97 A CB -0.488 18.326 19.000 -0.310 0.000 0.818 97 A HN 0.281 nan 8.150 nan 0.000 0.443 98 F N -0.387 119.625 119.950 0.103 0.000 2.754 98 F HA 0.031 4.558 4.527 0.000 0.000 0.297 98 F C 2.478 178.286 175.800 0.013 0.000 1.122 98 F CA 0.451 58.471 58.000 0.032 0.000 1.400 98 F CB 0.091 39.083 39.000 -0.014 0.000 1.117 98 F HN 0.084 nan 8.300 nan 0.000 0.587 99 S N 1.150 116.949 115.700 0.165 0.000 2.392 99 S HA -0.159 4.311 4.470 0.000 0.000 0.232 99 S C -0.440 174.203 174.600 0.071 0.000 1.041 99 S CA 1.483 59.744 58.200 0.101 0.000 1.026 99 S CB -1.289 61.952 63.200 0.069 0.000 0.845 99 S HN 0.303 nan 8.310 nan 0.000 0.465 100 P HA 0.028 nan 4.420 nan 0.000 0.239 100 P C 0.152 177.474 177.300 0.038 0.000 1.184 100 P CA 0.704 63.834 63.100 0.050 0.000 0.760 100 P CB -0.192 31.548 31.700 0.067 0.000 0.884 101 L N 0.181 121.433 121.223 0.048 0.000 3.064 101 L HA 0.278 4.618 4.340 0.000 0.000 0.233 101 L C 2.180 179.052 176.870 0.003 0.000 1.333 101 L CA -0.422 54.428 54.840 0.016 0.000 1.140 101 L CB -0.266 41.797 42.059 0.007 0.000 1.519 101 L HN -0.142 nan 8.230 nan 0.000 0.493 102 R N 0.992 121.492 120.500 0.001 0.000 2.204 102 R HA -0.203 4.137 4.340 0.000 0.000 0.253 102 R C 1.095 177.403 176.300 0.013 0.000 1.172 102 R CA 1.595 57.696 56.100 0.002 0.000 0.994 102 R CB 0.207 30.502 30.300 -0.009 0.000 0.874 102 R HN 0.423 nan 8.270 nan 0.000 0.462 103 K N -0.176 120.239 120.400 0.025 0.000 2.438 103 K HA 0.181 4.502 4.320 0.000 0.000 0.206 103 K C -0.075 176.561 176.600 0.060 0.000 1.081 103 K CA -0.390 55.933 56.287 0.059 0.000 1.053 103 K CB 0.504 33.069 32.500 0.109 0.000 0.908 103 K HN 0.021 nan 8.250 nan 0.000 0.556 104 L N 2.643 123.868 121.223 0.003 0.000 2.737 104 L HA -0.118 4.222 4.340 0.000 0.000 0.275 104 L C 0.472 177.286 176.870 -0.094 0.000 1.179 104 L CA 1.400 56.199 54.840 -0.068 0.000 0.970 104 L CB 0.418 42.402 42.059 -0.124 0.000 1.268 104 L HN 0.408 nan 8.230 nan 0.000 0.485 105 Q N 3.723 123.440 119.800 -0.138 0.000 2.394 105 Q HA 0.138 4.478 4.340 0.000 0.000 0.218 105 Q C -0.099 175.736 176.000 -0.275 0.000 0.907 105 Q CA 0.543 56.257 55.803 -0.148 0.000 0.919 105 Q CB 0.645 29.386 28.738 0.006 0.000 1.051 105 Q HN 0.576 nan 8.270 nan 0.000 0.538 106 K N 1.145 121.244 120.400 -0.502 0.000 2.244 106 K HA 0.449 4.769 4.320 0.000 0.000 0.260 106 K C -1.484 174.831 176.600 -0.474 0.000 0.951 106 K CA -0.623 55.368 56.287 -0.494 0.000 0.826 106 K CB 1.957 34.024 32.500 -0.723 0.000 1.108 106 K HN -0.110 nan 8.250 nan 0.000 0.433 107 L N 3.932 124.967 121.223 -0.313 0.000 2.442 107 L HA 0.357 4.697 4.340 0.000 0.000 0.261 107 L C -1.865 175.014 176.870 0.014 0.000 1.000 107 L CA -0.485 54.218 54.840 -0.228 0.000 0.882 107 L CB 0.525 42.433 42.059 -0.252 0.000 1.207 107 L HN 0.413 nan 8.230 nan 0.000 0.443 108 Y N 6.125 126.378 120.300 -0.078 0.000 2.367 108 Y HA 0.504 5.054 4.550 0.000 0.000 0.342 108 Y C 0.918 176.822 175.900 0.007 0.000 0.979 108 Y CA -1.443 56.636 58.100 -0.035 0.000 1.161 108 Y CB 1.013 39.452 38.460 -0.035 0.000 1.155 108 Y HN 0.605 nan 8.280 nan 0.000 0.503 109 I N -0.903 119.780 120.570 0.188 0.000 3.171 109 I HA 0.412 4.582 4.170 0.000 0.000 0.329 109 I C -0.316 175.879 176.117 0.130 0.000 1.522 109 I CA -0.338 61.053 61.300 0.152 0.000 0.948 109 I CB 0.114 38.206 38.000 0.153 0.000 1.527 109 I HN 0.179 nan 8.210 nan 0.000 0.547 110 S N 1.354 117.125 115.700 0.119 0.000 2.606 110 S HA 0.233 4.703 4.470 0.000 0.000 0.257 110 S C 0.451 175.112 174.600 0.101 0.000 1.327 110 S CA -0.334 57.933 58.200 0.110 0.000 0.984 110 S CB 0.319 63.571 63.200 0.088 0.000 0.941 110 S HN 0.488 nan 8.310 nan 0.000 0.576 111 K N 1.062 121.522 120.400 0.099 0.000 3.653 111 K HA -0.196 4.124 4.320 0.000 0.000 0.275 111 K C -0.662 175.991 176.600 0.089 0.000 0.962 111 K CA 0.431 56.764 56.287 0.077 0.000 0.773 111 K CB -1.569 30.969 32.500 0.064 0.000 1.463 111 K HN 0.586 nan 8.250 nan 0.000 0.450 112 N N -0.981 117.770 118.700 0.085 0.000 2.853 112 N HA 0.207 4.947 4.740 0.000 0.000 0.258 112 N C -0.287 175.284 175.510 0.101 0.000 1.444 112 N CA -0.782 52.357 53.050 0.147 0.000 0.837 112 N CB 0.977 39.554 38.487 0.151 0.000 1.489 112 N HN 0.173 nan 8.380 nan 0.000 0.529 113 H N 0.240 119.333 119.070 0.039 0.000 2.538 113 H HA 0.345 4.901 4.556 0.000 0.000 0.286 113 H C 0.049 175.393 175.328 0.026 0.000 1.035 113 H CA -0.108 55.956 56.048 0.027 0.000 1.169 113 H CB -0.137 29.638 29.762 0.022 0.000 1.417 113 H HN 0.214 nan 8.280 nan 0.000 0.567 114 L N 1.149 122.448 121.223 0.126 0.000 2.605 114 L HA -0.103 4.237 4.340 0.000 0.000 0.296 114 L C 0.991 177.891 176.870 0.050 0.000 1.255 114 L CA 0.393 55.284 54.840 0.084 0.000 0.879 114 L CB 0.538 42.644 42.059 0.079 0.000 1.124 114 L HN 0.254 nan 8.230 nan 0.000 0.507 115 V N -1.324 118.613 119.914 0.038 0.000 3.166 115 V HA 0.486 4.606 4.120 0.000 0.000 0.332 115 V C -0.335 175.759 176.094 0.001 0.000 1.434 115 V CA -0.119 62.190 62.300 0.015 0.000 1.121 115 V CB 0.495 32.329 31.823 0.018 0.000 1.062 115 V HN 0.855 nan 8.190 nan 0.000 0.489 116 E N 0.227 120.429 120.200 0.003 0.000 2.431 116 E HA 0.371 4.721 4.350 0.000 0.000 0.287 116 E C -1.329 175.263 176.600 -0.013 0.000 1.032 116 E CA -0.690 55.702 56.400 -0.014 0.000 0.839 116 E CB 1.105 30.794 29.700 -0.018 0.000 1.218 116 E HN 0.076 nan 8.360 nan 0.000 0.424 117 I N 4.482 125.026 120.570 -0.044 0.000 2.587 117 I HA 0.175 4.345 4.170 0.000 0.000 0.284 117 I C -1.788 174.280 176.117 -0.081 0.000 1.134 117 I CA -1.425 59.831 61.300 -0.074 0.000 1.410 117 I CB -0.209 37.679 38.000 -0.187 0.000 1.392 117 I HN 0.445 nan 8.210 nan 0.000 0.545 118 P HA 0.136 nan 4.420 nan 0.000 0.267 118 P C -2.458 174.831 177.300 -0.018 0.000 1.200 118 P CA -0.538 62.593 63.100 0.052 0.000 0.772 118 P CB 0.055 31.867 31.700 0.187 0.000 0.855 119 P HA 0.326 nan 4.420 nan 0.000 0.287 119 P C -0.878 176.452 177.300 0.051 0.000 1.290 119 P CA -0.909 62.180 63.100 -0.019 0.000 0.889 119 P CB 0.523 32.212 31.700 -0.018 0.000 1.190 120 N N -1.951 116.757 118.700 0.013 0.000 2.747 120 N HA -0.170 4.570 4.740 0.000 0.000 0.249 120 N C -0.673 174.873 175.510 0.060 0.000 1.107 120 N CA 0.183 53.261 53.050 0.048 0.000 0.707 120 N CB -2.159 36.381 38.487 0.089 0.000 1.054 120 N HN 0.238 nan 8.380 nan 0.000 0.555 121 L N -0.258 120.947 121.223 -0.030 0.000 2.483 121 L HA 0.279 4.619 4.340 0.000 0.000 0.276 121 L C -1.483 175.340 176.870 -0.078 0.000 1.213 121 L CA -1.114 53.638 54.840 -0.148 0.000 0.843 121 L CB -0.405 41.517 42.059 -0.229 0.000 1.107 121 L HN -0.071 nan 8.230 nan 0.000 0.487 122 P HA 0.013 nan 4.420 nan 0.000 0.261 122 P C 0.412 177.690 177.300 -0.036 0.000 1.183 122 P CA 0.390 63.461 63.100 -0.049 0.000 0.761 122 P CB 0.577 32.232 31.700 -0.075 0.000 0.785 123 S N 2.033 117.728 115.700 -0.007 0.000 2.400 123 S HA -0.171 4.299 4.470 0.000 0.000 0.232 123 S C 1.922 176.525 174.600 0.005 0.000 1.025 123 S CA 1.845 60.048 58.200 0.005 0.000 0.993 123 S CB -0.648 62.560 63.200 0.014 0.000 0.808 123 S HN 0.677 nan 8.310 nan 0.000 0.478 124 S N 1.339 117.039 115.700 -0.000 0.000 2.387 124 S HA -0.091 4.379 4.470 0.000 0.000 0.230 124 S C 0.799 175.396 174.600 -0.005 0.000 1.035 124 S CA 0.269 58.473 58.200 0.005 0.000 1.014 124 S CB -0.794 62.412 63.200 0.009 0.000 0.836 124 S HN 0.357 nan 8.310 nan 0.000 0.466 125 L N 2.920 124.123 121.223 -0.034 0.000 2.653 125 L HA 0.053 4.393 4.340 0.000 0.000 0.288 125 L C 1.143 178.002 176.870 -0.019 0.000 1.243 125 L CA 0.497 55.305 54.840 -0.055 0.000 0.906 125 L CB 0.805 42.816 42.059 -0.080 0.000 1.154 125 L HN 0.276 nan 8.230 nan 0.000 0.498 126 V N 0.774 120.674 119.914 -0.023 0.000 3.359 126 V HA 0.386 4.506 4.120 0.000 0.000 0.245 126 V C 0.502 176.599 176.094 0.006 0.000 1.247 126 V CA 0.294 62.595 62.300 0.003 0.000 1.145 126 V CB 0.032 31.864 31.823 0.015 0.000 0.906 126 V HN 0.809 nan 8.190 nan 0.000 0.464 127 E N 0.515 120.712 120.200 -0.004 0.000 2.266 127 E HA 0.610 4.960 4.350 0.000 0.000 0.268 127 E C -1.698 174.944 176.600 0.071 0.000 0.879 127 E CA -0.939 55.485 56.400 0.040 0.000 0.762 127 E CB 2.292 32.039 29.700 0.079 0.000 1.199 127 E HN 0.401 nan 8.360 nan 0.000 0.422 128 L N 4.262 125.541 121.223 0.092 0.000 2.471 128 L HA 0.460 4.800 4.340 0.000 0.000 0.263 128 L C -1.499 175.438 176.870 0.112 0.000 0.985 128 L CA -0.293 54.612 54.840 0.109 0.000 0.868 128 L CB 1.167 43.283 42.059 0.095 0.000 1.203 128 L HN 0.485 nan 8.230 nan 0.000 0.429 129 R N 5.341 125.928 120.500 0.145 0.000 2.196 129 R HA 0.447 4.787 4.340 0.000 0.000 0.340 129 R C -0.111 176.242 176.300 0.089 0.000 1.043 129 R CA -0.217 55.902 56.100 0.032 0.000 0.883 129 R CB 1.335 31.512 30.300 -0.205 0.000 1.078 129 R HN 0.780 nan 8.270 nan 0.000 0.462 130 I N 2.490 123.121 120.570 0.102 0.000 3.083 130 I HA 0.095 4.265 4.170 0.000 0.000 0.336 130 I C -0.140 176.036 176.117 0.098 0.000 1.497 130 I CA -0.490 60.873 61.300 0.105 0.000 0.936 130 I CB -0.121 37.940 38.000 0.101 0.000 1.671 130 I HN 0.628 nan 8.210 nan 0.000 0.535 131 H N 1.011 120.090 119.070 0.014 0.000 2.730 131 H HA 0.037 4.593 4.556 0.000 0.000 0.376 131 H C 0.335 175.662 175.328 -0.002 0.000 1.299 131 H CA 1.383 57.431 56.048 0.001 0.000 1.447 131 H CB 0.547 30.292 29.762 -0.029 0.000 1.493 131 H HN 0.306 nan 8.280 nan 0.000 0.619 132 D N 0.631 121.001 120.400 -0.050 0.000 2.702 132 D HA -0.251 4.389 4.640 0.000 0.000 0.233 132 D C -0.492 175.798 176.300 -0.017 0.000 1.164 132 D CA 0.826 54.851 54.000 0.041 0.000 0.638 132 D CB -0.807 40.086 40.800 0.155 0.000 1.041 132 D HN 0.474 nan 8.370 nan 0.000 0.422 133 N N -0.536 118.133 118.700 -0.052 0.000 2.867 133 N HA 0.430 5.170 4.740 0.000 0.000 0.326 133 N C 0.738 176.211 175.510 -0.061 0.000 1.355 133 N CA -0.535 52.492 53.050 -0.038 0.000 0.830 133 N CB 0.704 39.192 38.487 0.002 0.000 1.152 133 N HN -0.041 nan 8.380 nan 0.000 0.569 134 R N 0.088 120.563 120.500 -0.043 0.000 2.659 134 R HA 0.427 4.767 4.340 0.000 0.000 0.418 134 R C -0.532 175.747 176.300 -0.035 0.000 1.076 134 R CA -0.208 55.865 56.100 -0.045 0.000 1.093 134 R CB 0.090 30.368 30.300 -0.036 0.000 1.400 134 R HN 0.412 nan 8.270 nan 0.000 0.583 135 I N 1.081 121.629 120.570 -0.036 0.000 2.505 135 I HA 0.033 4.203 4.170 0.000 0.000 0.287 135 I C 1.411 177.487 176.117 -0.068 0.000 1.104 135 I CA 0.317 61.593 61.300 -0.040 0.000 1.387 135 I CB 0.773 38.756 38.000 -0.028 0.000 1.404 135 I HN 0.104 nan 8.210 nan 0.000 0.528 136 R N 5.062 125.522 120.500 -0.067 0.000 2.189 136 R HA 0.101 4.441 4.340 0.000 0.000 0.203 136 R C -0.103 176.123 176.300 -0.124 0.000 1.012 136 R CA 0.623 56.672 56.100 -0.086 0.000 1.015 136 R CB 0.255 30.520 30.300 -0.058 0.000 0.938 136 R HN 0.608 nan 8.270 nan 0.000 0.472 137 K N -0.577 119.757 120.400 -0.110 0.000 2.523 137 K HA 0.357 4.677 4.320 0.000 0.000 0.257 137 K C -1.439 175.103 176.600 -0.096 0.000 0.932 137 K CA -0.814 55.397 56.287 -0.127 0.000 0.812 137 K CB 2.515 34.969 32.500 -0.076 0.000 1.326 137 K HN -0.196 nan 8.250 nan 0.000 0.433 138 V N 3.532 123.390 119.914 -0.093 0.000 2.350 138 V HA 0.403 4.523 4.120 0.000 0.000 0.285 138 V C -2.501 173.605 176.094 0.019 0.000 1.014 138 V CA -2.090 60.202 62.300 -0.015 0.000 0.831 138 V CB 1.247 33.111 31.823 0.069 0.000 1.000 138 V HN 0.770 nan 8.190 nan 0.000 0.433 139 P HA 0.297 nan 4.420 nan 0.000 0.323 139 P C 0.253 177.557 177.300 0.005 0.000 1.319 139 P CA -0.185 62.913 63.100 -0.003 0.000 0.741 139 P CB 0.639 32.323 31.700 -0.027 0.000 1.545 140 K N -0.984 119.419 120.400 0.005 0.000 2.057 140 K HA 0.110 4.430 4.320 0.000 0.000 0.209 140 K C 1.998 178.611 176.600 0.021 0.000 1.028 140 K CA 1.056 57.356 56.287 0.021 0.000 0.950 140 K CB -1.446 31.069 32.500 0.025 0.000 0.784 140 K HN 0.350 nan 8.250 nan 0.000 0.448 141 G N 1.708 110.510 108.800 0.004 0.000 3.028 141 G HA2 0.027 3.987 3.960 0.000 0.000 0.205 141 G HA3 0.027 3.987 3.960 0.000 0.000 0.205 141 G C 1.257 176.135 174.900 -0.036 0.000 1.182 141 G CA 0.162 45.264 45.100 0.002 0.000 0.860 141 G HN 0.162 nan 8.290 nan 0.000 0.507 142 V N -0.594 119.262 119.914 -0.098 0.000 2.358 142 V HA -0.049 4.071 4.120 0.000 0.000 0.246 142 V C 1.792 177.624 176.094 -0.437 0.000 1.047 142 V CA 1.197 63.312 62.300 -0.308 0.000 1.035 142 V CB -0.650 30.875 31.823 -0.497 0.000 0.658 142 V HN 0.349 nan 8.190 nan 0.000 0.452 143 F N -0.426 119.490 119.950 -0.056 0.000 2.647 143 F HA 0.353 4.880 4.527 0.000 0.000 0.300 143 F C 2.197 177.993 175.800 -0.006 0.000 1.106 143 F CA 0.298 58.283 58.000 -0.025 0.000 1.313 143 F CB -0.201 38.791 39.000 -0.013 0.000 1.007 143 F HN -0.061 nan 8.300 nan 0.000 0.536 144 S N 0.891 116.662 115.700 0.119 0.000 2.359 144 S HA -0.194 4.277 4.470 0.000 0.000 0.223 144 S C 2.545 177.189 174.600 0.074 0.000 1.039 144 S CA 2.020 60.272 58.200 0.087 0.000 1.042 144 S CB -0.755 62.472 63.200 0.045 0.000 0.915 144 S HN 0.527 nan 8.310 nan 0.000 0.439 145 G N 2.621 111.450 108.800 0.049 0.000 2.679 145 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 145 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 145 G C 0.407 175.339 174.900 0.053 0.000 1.267 145 G CA 1.013 46.137 45.100 0.040 0.000 0.799 145 G HN 0.605 nan 8.290 nan 0.000 0.606 146 L N -0.465 120.798 121.223 0.067 0.000 2.613 146 L HA 0.059 4.399 4.340 0.000 0.000 0.304 146 L C 1.324 178.234 176.870 0.066 0.000 1.266 146 L CA 0.568 55.450 54.840 0.070 0.000 0.868 146 L CB 0.071 42.196 42.059 0.109 0.000 1.111 146 L HN 0.272 nan 8.230 nan 0.000 0.515 147 R N 1.146 121.675 120.500 0.048 0.000 2.527 147 R HA 0.196 4.536 4.340 0.000 0.000 0.402 147 R C 0.172 176.492 176.300 0.033 0.000 0.933 147 R CA -0.121 56.003 56.100 0.040 0.000 1.171 147 R CB 0.367 30.686 30.300 0.032 0.000 1.612 147 R HN 0.719 nan 8.270 nan 0.000 0.546 148 N N -0.154 118.567 118.700 0.034 0.000 2.143 148 N HA 0.127 4.868 4.740 0.000 0.000 0.229 148 N C 0.003 175.530 175.510 0.028 0.000 1.294 148 N CA -0.256 52.810 53.050 0.027 0.000 0.883 148 N CB 0.807 39.308 38.487 0.024 0.000 1.148 148 N HN -0.081 nan 8.380 nan 0.000 0.511 149 M N 1.875 121.499 119.600 0.040 0.000 2.150 149 M HA -0.026 4.454 4.480 0.000 0.000 0.278 149 M C 1.109 177.424 176.300 0.025 0.000 1.213 149 M CA 1.339 56.665 55.300 0.043 0.000 1.147 149 M CB -0.268 32.372 32.600 0.068 0.000 1.371 149 M HN 0.411 nan 8.290 nan 0.000 0.444 150 N N -1.997 116.717 118.700 0.024 0.000 2.008 150 N HA 0.024 4.764 4.740 0.000 0.000 0.223 150 N C -0.984 174.547 175.510 0.035 0.000 1.477 150 N CA -0.435 52.626 53.050 0.018 0.000 1.006 150 N CB -0.279 38.214 38.487 0.009 0.000 1.044 150 N HN 0.494 nan 8.380 nan 0.000 0.646 151 C N 1.211 120.528 119.300 0.028 0.000 2.705 151 C HA 0.701 5.161 4.460 0.000 0.000 0.369 151 C C -1.608 173.402 174.990 0.033 0.000 1.069 151 C CA -0.468 58.546 59.018 -0.007 0.000 1.260 151 C CB -0.110 27.571 27.740 -0.098 0.000 1.764 151 C HN 0.406 nan 8.230 nan 0.000 0.469 152 I N 5.385 126.016 120.570 0.103 0.000 2.529 152 I HA 0.304 4.474 4.170 0.000 0.000 0.284 152 I C -0.523 175.682 176.117 0.146 0.000 1.088 152 I CA -0.167 61.205 61.300 0.119 0.000 1.062 152 I CB 1.506 39.581 38.000 0.125 0.000 1.218 152 I HN 0.548 nan 8.210 nan 0.000 0.442 153 E N 7.320 127.583 120.200 0.105 0.000 2.044 153 E HA 0.351 4.701 4.350 0.000 0.000 0.282 153 E C -0.032 176.653 176.600 0.141 0.000 1.031 153 E CA -0.162 56.313 56.400 0.125 0.000 0.824 153 E CB 1.429 31.166 29.700 0.061 0.000 1.076 153 E HN 0.582 nan 8.360 nan 0.000 0.395 154 M N 1.538 121.221 119.600 0.139 0.000 2.347 154 M HA 0.215 4.695 4.480 0.000 0.000 0.302 154 M C 0.965 177.253 176.300 -0.020 0.000 1.051 154 M CA -0.300 55.063 55.300 0.105 0.000 0.988 154 M CB 1.184 33.903 32.600 0.198 0.000 1.475 154 M HN 0.287 nan 8.290 nan 0.000 0.530 155 G N -0.435 108.302 108.800 -0.104 0.000 2.653 155 G HA2 0.423 4.383 3.960 0.000 0.000 0.265 155 G HA3 0.423 4.383 3.960 0.000 0.000 0.265 155 G C 0.929 175.381 174.900 -0.745 0.000 1.237 155 G CA 0.196 45.136 45.100 -0.267 0.000 0.946 155 G HN 0.538 nan 8.290 nan 0.000 0.522 156 G N -1.163 107.319 108.800 -0.531 0.000 2.155 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 156 G C 0.377 175.133 174.900 -0.239 0.000 0.983 156 G CA 0.433 45.281 45.100 -0.420 0.000 0.676 156 G HN 0.721 nan 8.290 nan 0.000 0.528 157 N N 0.479 119.066 118.700 -0.188 0.000 2.459 157 N HA 0.563 5.303 4.740 0.000 0.000 0.288 157 N C -2.969 172.495 175.510 -0.077 0.000 1.186 157 N CA -1.312 51.672 53.050 -0.111 0.000 0.917 157 N CB 2.491 40.925 38.487 -0.089 0.000 1.219 157 N HN 0.042 nan 8.380 nan 0.000 0.525 158 P HA 0.318 nan 4.420 nan 0.000 0.262 158 P C -1.251 176.001 177.300 -0.080 0.000 1.579 158 P CA -0.333 62.733 63.100 -0.056 0.000 1.111 158 P CB 0.132 31.804 31.700 -0.047 0.000 1.386 159 L N 0.111 121.276 121.223 -0.096 0.000 2.436 159 L HA 0.673 5.013 4.340 0.000 0.000 0.268 159 L C -0.255 176.546 176.870 -0.115 0.000 0.974 159 L CA -1.086 53.656 54.840 -0.164 0.000 0.826 159 L CB 2.651 44.514 42.059 -0.328 0.000 1.291 159 L HN 0.007 nan 8.230 nan 0.000 0.406 160 E N 1.426 121.573 120.200 -0.089 0.000 2.359 160 E HA 0.249 4.599 4.350 0.000 0.000 0.255 160 E C 0.027 176.635 176.600 0.014 0.000 1.191 160 E CA -0.332 56.060 56.400 -0.013 0.000 0.952 160 E CB 1.024 30.724 29.700 0.001 0.000 1.152 160 E HN 0.742 nan 8.360 nan 0.000 0.496 161 N N -0.123 118.642 118.700 0.108 0.000 2.244 161 N HA -0.161 4.579 4.740 0.000 0.000 0.183 161 N C 1.662 177.281 175.510 0.181 0.000 1.016 161 N CA 1.223 54.408 53.050 0.224 0.000 0.866 161 N CB 0.095 38.693 38.487 0.184 0.000 0.980 161 N HN 0.354 nan 8.380 nan 0.000 0.430 162 S N -0.627 115.124 115.700 0.085 0.000 2.442 162 S HA -0.061 4.409 4.470 0.000 0.000 0.236 162 S C 2.088 176.706 174.600 0.030 0.000 1.007 162 S CA 1.024 59.259 58.200 0.059 0.000 0.965 162 S CB -0.769 62.450 63.200 0.031 0.000 0.773 162 S HN 0.372 nan 8.310 nan 0.000 0.504 163 G N 0.908 109.684 108.800 -0.039 0.000 2.402 163 G HA2 0.092 4.052 3.960 0.000 0.000 0.216 163 G HA3 0.092 4.052 3.960 0.000 0.000 0.216 163 G C 0.415 175.246 174.900 -0.116 0.000 1.162 163 G CA 0.119 45.142 45.100 -0.129 0.000 0.777 163 G HN 0.466 nan 8.290 nan 0.000 0.539 164 F N 0.288 120.272 119.950 0.056 0.000 2.527 164 F HA 0.440 4.967 4.527 0.000 0.000 0.316 164 F C 0.805 176.635 175.800 0.050 0.000 1.258 164 F CA -0.180 57.861 58.000 0.070 0.000 1.314 164 F CB 0.540 39.613 39.000 0.122 0.000 1.200 164 F HN 0.102 nan 8.300 nan 0.000 0.577 165 E N 1.300 121.669 120.200 0.281 0.000 2.352 165 E HA 0.278 4.628 4.350 0.000 0.000 0.280 165 E C -2.852 173.826 176.600 0.130 0.000 0.930 165 E CA -2.364 54.126 56.400 0.149 0.000 0.765 165 E CB 2.124 31.879 29.700 0.092 0.000 1.219 165 E HN 0.103 nan 8.360 nan 0.000 0.434 166 P HA -0.025 nan 4.420 nan 0.000 0.255 166 P C 0.458 177.799 177.300 0.069 0.000 1.161 166 P CA 1.588 64.732 63.100 0.073 0.000 0.768 166 P CB -0.067 31.663 31.700 0.051 0.000 0.746 167 G N 3.242 112.089 108.800 0.078 0.000 2.225 167 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 167 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 167 G C 1.014 175.957 174.900 0.071 0.000 1.060 167 G CA 0.189 45.335 45.100 0.076 0.000 0.833 167 G HN 0.702 nan 8.290 nan 0.000 0.498 168 A N -0.564 122.294 122.820 0.064 0.000 1.873 168 A HA 0.367 4.687 4.320 0.000 0.000 0.215 168 A C 1.714 179.195 177.584 -0.173 0.000 1.186 168 A CA 1.866 53.878 52.037 -0.041 0.000 0.616 168 A CB -0.248 18.711 19.000 -0.068 0.000 0.823 168 A HN 0.745 nan 8.150 nan 0.000 0.442 169 F N 0.601 120.584 119.950 0.054 0.000 2.773 169 F HA 0.164 4.691 4.527 0.000 0.000 0.304 169 F C 0.266 176.056 175.800 -0.016 0.000 1.129 169 F CA -0.862 57.089 58.000 -0.081 0.000 1.378 169 F CB -0.616 38.266 39.000 -0.197 0.000 1.095 169 F HN 0.071 nan 8.300 nan 0.000 0.565 170 D N 1.058 121.541 120.400 0.139 0.000 2.752 170 D HA 0.186 4.827 4.640 0.000 0.000 0.225 170 D C 0.920 177.279 176.300 0.098 0.000 1.104 170 D CA 1.491 55.554 54.000 0.104 0.000 0.832 170 D CB 0.294 41.143 40.800 0.081 0.000 1.161 170 D HN 0.472 nan 8.370 nan 0.000 0.505 171 G N 3.144 111.989 108.800 0.074 0.000 2.274 171 G HA2 -0.093 3.868 3.960 0.000 0.000 0.251 171 G HA3 -0.093 3.868 3.960 0.000 0.000 0.251 171 G C -0.257 174.686 174.900 0.071 0.000 0.836 171 G CA 0.113 45.250 45.100 0.061 0.000 1.246 171 G HN 0.626 nan 8.290 nan 0.000 0.355 172 L N 1.541 122.798 121.223 0.058 0.000 2.367 172 L HA 0.352 4.692 4.340 0.000 0.000 0.263 172 L C 0.414 177.294 176.870 0.017 0.000 1.533 172 L CA -0.846 54.025 54.840 0.052 0.000 0.761 172 L CB 0.310 42.406 42.059 0.062 0.000 0.943 172 L HN 0.363 nan 8.230 nan 0.000 0.526 173 K N 3.074 123.483 120.400 0.014 0.000 2.253 173 K HA 0.317 4.637 4.320 0.000 0.000 0.273 173 K C -0.552 176.039 176.600 -0.014 0.000 1.118 173 K CA 0.204 56.489 56.287 -0.004 0.000 1.100 173 K CB -0.224 32.277 32.500 0.002 0.000 0.932 173 K HN 0.398 nan 8.250 nan 0.000 0.433 174 L N 0.411 121.610 121.223 -0.041 0.000 2.388 174 L HA 0.420 4.760 4.340 0.000 0.000 0.264 174 L C 0.131 176.959 176.870 -0.069 0.000 0.998 174 L CA -0.727 54.087 54.840 -0.044 0.000 0.817 174 L CB 1.410 43.446 42.059 -0.040 0.000 1.338 174 L HN 0.371 nan 8.230 nan 0.000 0.414 175 N N 0.070 118.744 118.700 -0.043 0.000 2.322 175 N HA 0.130 4.870 4.740 0.000 0.000 0.181 175 N C -0.273 175.216 175.510 -0.036 0.000 1.088 175 N CA 0.168 53.178 53.050 -0.065 0.000 0.885 175 N CB 0.059 38.505 38.487 -0.068 0.000 1.013 175 N HN 0.703 nan 8.380 nan 0.000 0.472 176 Y N -0.105 120.121 120.300 -0.123 0.000 2.570 176 Y HA 0.654 5.204 4.550 0.000 0.000 0.345 176 Y C -1.747 174.073 175.900 -0.133 0.000 1.014 176 Y CA -1.654 56.376 58.100 -0.116 0.000 1.063 176 Y CB 1.593 39.995 38.460 -0.097 0.000 1.272 176 Y HN -0.014 nan 8.280 nan 0.000 0.477 177 L N 5.332 126.336 121.223 -0.365 0.000 2.905 177 L HA 0.410 4.750 4.340 0.000 0.000 0.260 177 L C -2.177 174.580 176.870 -0.188 0.000 0.933 177 L CA -0.444 54.330 54.840 -0.110 0.000 1.034 177 L CB 1.563 43.450 42.059 -0.287 0.000 1.550 177 L HN 0.781 nan 8.230 nan 0.000 0.480 178 R N 6.288 126.824 120.500 0.060 0.000 2.422 178 R HA 0.615 4.955 4.340 0.000 0.000 0.307 178 R C -1.180 175.180 176.300 0.099 0.000 1.004 178 R CA -0.608 55.527 56.100 0.059 0.000 0.882 178 R CB 0.869 31.259 30.300 0.150 0.000 1.164 178 R HN 0.802 nan 8.270 nan 0.000 0.489 179 I N 4.670 125.286 120.570 0.076 0.000 2.373 179 I HA 0.082 4.252 4.170 0.000 0.000 0.287 179 I C 0.683 176.871 176.117 0.118 0.000 1.124 179 I CA -0.376 60.995 61.300 0.118 0.000 1.273 179 I CB 0.333 38.431 38.000 0.163 0.000 1.578 179 I HN 0.575 nan 8.210 nan 0.000 0.572 180 S N 2.181 117.955 115.700 0.123 0.000 2.617 180 S HA 0.143 4.613 4.470 0.000 0.000 0.259 180 S C 0.672 175.330 174.600 0.098 0.000 1.301 180 S CA -0.414 57.874 58.200 0.146 0.000 0.984 180 S CB 0.483 63.795 63.200 0.187 0.000 0.954 180 S HN 0.653 nan 8.310 nan 0.000 0.572 181 E N -0.934 119.349 120.200 0.138 0.000 2.257 181 E HA -0.254 4.096 4.350 0.000 0.000 0.224 181 E C 0.418 177.035 176.600 0.029 0.000 1.286 181 E CA 0.413 56.864 56.400 0.084 0.000 0.716 181 E CB -2.461 27.245 29.700 0.010 0.000 1.159 181 E HN 0.766 nan 8.360 nan 0.000 0.367 182 A N 1.077 123.928 122.820 0.053 0.000 3.888 182 A HA 0.508 4.828 4.320 0.000 0.000 0.158 182 A C 0.410 178.018 177.584 0.041 0.000 1.485 182 A CA -0.439 51.614 52.037 0.027 0.000 1.261 182 A CB 0.841 19.863 19.000 0.036 0.000 1.670 182 A HN 0.114 nan 8.150 nan 0.000 0.661 183 K N 0.607 121.030 120.400 0.037 0.000 2.934 183 K HA 0.329 4.649 4.320 0.000 0.000 0.210 183 K C -1.015 175.621 176.600 0.061 0.000 1.122 183 K CA -0.241 56.070 56.287 0.040 0.000 1.033 183 K CB 0.486 32.994 32.500 0.015 0.000 0.779 183 K HN 0.307 nan 8.250 nan 0.000 0.459 184 L N 1.212 122.489 121.223 0.091 0.000 2.416 184 L HA 0.052 4.392 4.340 0.000 0.000 0.272 184 L C 1.684 178.605 176.870 0.084 0.000 1.161 184 L CA 0.823 55.733 54.840 0.116 0.000 0.845 184 L CB 1.018 43.163 42.059 0.144 0.000 1.119 184 L HN 0.221 nan 8.230 nan 0.000 0.464 185 T N 0.776 115.378 114.554 0.080 0.000 2.990 185 T HA 0.276 4.626 4.350 0.000 0.000 0.249 185 T C 0.519 175.252 174.700 0.055 0.000 1.039 185 T CA 0.484 62.620 62.100 0.059 0.000 1.036 185 T CB 0.355 69.254 68.868 0.051 0.000 0.994 185 T HN 0.758 nan 8.240 nan 0.000 0.489 186 G N 0.360 109.200 108.800 0.067 0.000 2.695 186 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 186 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 186 G C -1.304 173.632 174.900 0.059 0.000 1.410 186 G CA -0.965 44.167 45.100 0.054 0.000 0.844 186 G HN 0.361 nan 8.290 nan 0.000 0.478 187 I N 1.948 122.545 120.570 0.045 0.000 2.533 187 I HA 0.146 4.316 4.170 0.000 0.000 0.284 187 I C -1.812 174.329 176.117 0.039 0.000 1.109 187 I CA -1.156 60.170 61.300 0.044 0.000 1.412 187 I CB 1.318 39.350 38.000 0.053 0.000 1.396 187 I HN 0.143 nan 8.210 nan 0.000 0.543 188 P HA 0.174 nan 4.420 nan 0.000 0.272 188 P C -0.264 177.054 177.300 0.030 0.000 1.223 188 P CA -0.297 62.787 63.100 -0.027 0.000 0.784 188 P CB 0.842 32.416 31.700 -0.210 0.000 0.923 189 K N 0.451 120.851 120.400 0.000 0.000 2.387 189 K HA 0.041 4.361 4.320 0.000 0.000 0.197 189 K C 0.093 176.689 176.600 -0.006 0.000 1.127 189 K CA 0.449 56.717 56.287 -0.033 0.000 0.950 189 K CB 0.231 32.681 32.500 -0.083 0.000 1.017 189 K HN 0.535 nan 8.250 nan 0.000 0.519 190 D N 1.706 122.115 120.400 0.015 0.000 3.110 190 D HA 0.104 4.744 4.640 0.000 0.000 0.254 190 D C 0.014 176.347 176.300 0.055 0.000 1.283 190 D CA -0.231 53.793 54.000 0.041 0.000 0.944 190 D CB 0.079 40.912 40.800 0.055 0.000 1.066 190 D HN -0.146 nan 8.370 nan 0.000 0.496 191 L N 0.385 121.633 121.223 0.043 0.000 2.635 191 L HA 0.519 4.859 4.340 0.000 0.000 0.250 191 L C -2.129 174.686 176.870 -0.092 0.000 1.117 191 L CA -2.434 52.267 54.840 -0.232 0.000 0.834 191 L CB 0.097 41.862 42.059 -0.490 0.000 1.544 191 L HN -0.041 nan 8.230 nan 0.000 0.511 192 P HA 0.233 nan 4.420 nan 0.000 0.281 192 P C -0.286 176.978 177.300 -0.061 0.000 1.252 192 P CA -0.248 62.782 63.100 -0.117 0.000 0.778 192 P CB 0.552 32.145 31.700 -0.179 0.000 0.895 193 E N 0.905 121.113 120.200 0.014 0.000 2.208 193 E HA -0.127 4.223 4.350 0.000 0.000 0.193 193 E C 1.366 177.971 176.600 0.009 0.000 0.988 193 E CA 1.490 57.924 56.400 0.056 0.000 0.828 193 E CB -0.400 29.320 29.700 0.033 0.000 0.763 193 E HN 0.585 nan 8.360 nan 0.000 0.478 194 T N 0.031 114.567 114.554 -0.030 0.000 2.977 194 T HA -0.095 4.255 4.350 0.000 0.000 0.271 194 T C 0.902 175.547 174.700 -0.093 0.000 1.105 194 T CA -0.077 61.993 62.100 -0.049 0.000 1.116 194 T CB -0.215 68.626 68.868 -0.045 0.000 0.878 194 T HN -0.083 nan 8.240 nan 0.000 0.509 195 L N 2.737 123.882 121.223 -0.130 0.000 2.678 195 L HA 0.039 4.379 4.340 0.000 0.000 0.285 195 L C 1.095 177.848 176.870 -0.195 0.000 1.233 195 L CA 0.369 55.087 54.840 -0.204 0.000 0.920 195 L CB -0.348 41.514 42.059 -0.329 0.000 1.176 195 L HN 0.219 nan 8.230 nan 0.000 0.495 196 N N 2.209 120.769 118.700 -0.233 0.000 2.510 196 N HA 0.120 4.860 4.740 0.000 0.000 0.186 196 N C -0.427 174.923 175.510 -0.268 0.000 1.051 196 N CA 0.153 53.010 53.050 -0.322 0.000 0.877 196 N CB 0.882 39.114 38.487 -0.424 0.000 1.183 196 N HN 0.653 nan 8.380 nan 0.000 0.443 197 E N 0.707 120.762 120.200 -0.242 0.000 2.312 197 E HA 0.485 4.836 4.350 0.000 0.000 0.267 197 E C -1.405 174.995 176.600 -0.333 0.000 0.894 197 E CA -0.721 55.541 56.400 -0.229 0.000 0.773 197 E CB 2.980 32.581 29.700 -0.164 0.000 1.241 197 E HN -0.073 nan 8.360 nan 0.000 0.432 198 L N 1.669 122.709 121.223 -0.304 0.000 2.580 198 L HA 0.301 4.641 4.340 0.000 0.000 0.266 198 L C -1.774 174.932 176.870 -0.273 0.000 0.955 198 L CA -0.163 54.491 54.840 -0.310 0.000 0.886 198 L CB 1.359 43.180 42.059 -0.397 0.000 1.263 198 L HN 0.581 nan 8.230 nan 0.000 0.406 199 H N 6.608 125.495 119.070 -0.304 0.000 2.457 199 H HA 0.564 5.120 4.556 0.000 0.000 0.335 199 H C -0.623 174.660 175.328 -0.076 0.000 1.115 199 H CA -0.836 55.120 56.048 -0.153 0.000 1.219 199 H CB 2.396 32.094 29.762 -0.106 0.000 1.471 199 H HN 0.486 nan 8.280 nan 0.000 0.491 200 L N 2.823 124.082 121.223 0.060 0.000 3.510 200 L HA 0.030 4.370 4.340 0.000 0.000 0.324 200 L C 0.407 177.340 176.870 0.104 0.000 1.307 200 L CA -0.156 54.725 54.840 0.068 0.000 1.011 200 L CB -0.316 41.756 42.059 0.022 0.000 1.422 200 L HN 0.735 nan 8.230 nan 0.000 0.617 201 D N -0.609 119.882 120.400 0.152 0.000 2.390 201 D HA -0.045 4.595 4.640 0.000 0.000 0.236 201 D C -0.249 176.191 176.300 0.234 0.000 1.189 201 D CA 0.076 54.176 54.000 0.168 0.000 0.887 201 D CB 0.383 41.337 40.800 0.257 0.000 1.198 201 D HN 0.272 nan 8.370 nan 0.000 0.444 202 H N -0.772 118.381 119.070 0.138 0.000 2.794 202 H HA -0.125 4.431 4.556 0.000 0.000 0.334 202 H C -0.402 174.977 175.328 0.086 0.000 1.154 202 H CA 0.805 56.917 56.048 0.107 0.000 1.129 202 H CB -1.275 28.515 29.762 0.048 0.000 1.600 202 H HN 0.395 nan 8.280 nan 0.000 0.410 203 N N 0.039 118.822 118.700 0.140 0.000 3.379 203 N HA 0.357 5.097 4.740 0.000 0.000 0.350 203 N C 0.344 175.904 175.510 0.084 0.000 1.553 203 N CA -0.799 52.317 53.050 0.109 0.000 0.712 203 N CB 1.044 39.589 38.487 0.097 0.000 1.880 203 N HN 0.213 nan 8.380 nan 0.000 0.648 204 K N 0.689 121.130 120.400 0.069 0.000 2.618 204 K HA 0.451 4.771 4.320 0.000 0.000 0.207 204 K C -0.241 176.386 176.600 0.045 0.000 1.058 204 K CA -0.175 56.144 56.287 0.054 0.000 1.086 204 K CB 0.130 32.659 32.500 0.049 0.000 0.827 204 K HN 0.409 nan 8.250 nan 0.000 0.481 205 I N 1.810 122.407 120.570 0.046 0.000 2.775 205 I HA -0.158 4.012 4.170 0.000 0.000 0.290 205 I C 1.432 177.564 176.117 0.025 0.000 1.203 205 I CA 0.245 61.568 61.300 0.038 0.000 1.433 205 I CB 0.634 38.656 38.000 0.037 0.000 1.354 205 I HN 0.203 nan 8.210 nan 0.000 0.579 206 Q N 4.636 124.449 119.800 0.023 0.000 2.304 206 Q HA 0.347 4.687 4.340 0.000 0.000 0.204 206 Q C 0.078 176.083 176.000 0.008 0.000 0.936 206 Q CA 0.630 56.442 55.803 0.015 0.000 0.878 206 Q CB 0.642 29.389 28.738 0.016 0.000 0.983 206 Q HN 0.824 nan 8.270 nan 0.000 0.516 207 A N 0.431 123.257 122.820 0.011 0.000 2.573 207 A HA 0.438 4.758 4.320 0.000 0.000 0.299 207 A C -1.427 176.163 177.584 0.011 0.000 1.060 207 A CA -0.708 51.333 52.037 0.006 0.000 0.736 207 A CB 0.492 19.494 19.000 0.004 0.000 1.280 207 A HN 0.224 nan 8.150 nan 0.000 0.401 208 I N 2.016 122.592 120.570 0.011 0.000 2.312 208 I HA 0.503 4.673 4.170 0.000 0.000 0.291 208 I C 0.086 176.215 176.117 0.020 0.000 1.031 208 I CA 0.062 61.373 61.300 0.018 0.000 1.293 208 I CB 0.587 38.601 38.000 0.024 0.000 1.403 208 I HN 0.824 nan 8.210 nan 0.000 0.484 209 E N 4.730 124.942 120.200 0.020 0.000 2.601 209 E HA 0.148 4.498 4.350 0.000 0.000 0.250 209 E C 0.450 177.073 176.600 0.039 0.000 1.099 209 E CA -0.744 55.669 56.400 0.022 0.000 0.968 209 E CB 0.982 30.689 29.700 0.011 0.000 1.290 209 E HN 0.654 nan 8.360 nan 0.000 0.505 210 L N 0.940 122.189 121.223 0.043 0.000 1.961 210 L HA -0.173 4.167 4.340 0.000 0.000 0.210 210 L C 1.280 178.210 176.870 0.100 0.000 1.072 210 L CA 2.094 56.990 54.840 0.094 0.000 0.749 210 L CB -0.392 41.714 42.059 0.079 0.000 0.889 210 L HN 0.464 nan 8.230 nan 0.000 0.432 211 E N -0.474 119.712 120.200 -0.023 0.000 2.476 211 E HA -0.023 4.327 4.350 0.000 0.000 0.191 211 E C 1.405 177.884 176.600 -0.202 0.000 1.064 211 E CA 0.257 56.552 56.400 -0.175 0.000 0.866 211 E CB -0.226 29.369 29.700 -0.177 0.000 0.952 211 E HN 0.456 nan 8.360 nan 0.000 0.492 212 D N 0.796 121.138 120.400 -0.098 0.000 2.120 212 D HA -0.154 4.486 4.640 0.000 0.000 0.191 212 D C 1.226 177.424 176.300 -0.170 0.000 0.994 212 D CA 1.116 55.063 54.000 -0.089 0.000 0.838 212 D CB -0.059 40.737 40.800 -0.006 0.000 0.976 212 D HN 0.220 nan 8.370 nan 0.000 0.447 213 L N 1.087 122.264 121.223 -0.076 0.000 2.660 213 L HA 0.059 4.399 4.340 0.000 0.000 0.238 213 L C 1.812 178.517 176.870 -0.275 0.000 1.161 213 L CA -0.398 54.404 54.840 -0.064 0.000 0.937 213 L CB -0.179 41.961 42.059 0.134 0.000 1.122 213 L HN 0.042 nan 8.230 nan 0.000 0.435 214 L N 1.572 122.485 121.223 -0.518 0.000 1.941 214 L HA -0.249 4.091 4.340 0.000 0.000 0.224 214 L C 2.684 179.217 176.870 -0.561 0.000 1.081 214 L CA 2.046 56.400 54.840 -0.811 0.000 0.784 214 L CB -0.426 41.166 42.059 -0.779 0.000 0.894 214 L HN 0.431 nan 8.230 nan 0.000 0.436 215 R N -1.165 118.980 120.500 -0.591 0.000 2.325 215 R HA -0.086 4.254 4.340 0.000 0.000 0.214 215 R C 0.333 176.536 176.300 -0.162 0.000 0.961 215 R CA 0.482 56.365 56.100 -0.362 0.000 1.086 215 R CB -0.961 29.152 30.300 -0.312 0.000 1.037 215 R HN 0.602 nan 8.270 nan 0.000 0.493 216 Y N 1.767 122.019 120.300 -0.081 0.000 2.801 216 Y HA 0.087 4.637 4.550 0.000 0.000 0.340 216 Y C 1.198 177.084 175.900 -0.023 0.000 1.088 216 Y CA -0.623 57.438 58.100 -0.067 0.000 1.444 216 Y CB 0.601 39.013 38.460 -0.080 0.000 1.251 216 Y HN 0.228 nan 8.280 nan 0.000 0.522 217 S N -0.529 115.241 115.700 0.117 0.000 2.693 217 S HA -0.101 4.369 4.470 0.000 0.000 0.243 217 S C 0.714 175.370 174.600 0.094 0.000 0.973 217 S CA 0.499 58.761 58.200 0.103 0.000 0.969 217 S CB -0.405 62.839 63.200 0.073 0.000 0.771 217 S HN 0.503 nan 8.310 nan 0.000 0.542 218 K N 0.650 121.103 120.400 0.088 0.000 2.826 218 K HA 0.374 4.694 4.320 0.000 0.000 0.206 218 K C -0.701 175.941 176.600 0.070 0.000 1.116 218 K CA -0.176 56.157 56.287 0.077 0.000 1.045 218 K CB 0.602 33.116 32.500 0.024 0.000 0.758 218 K HN 0.324 nan 8.250 nan 0.000 0.465 219 L N 0.791 122.075 121.223 0.101 0.000 2.375 219 L HA 0.305 4.645 4.340 0.000 0.000 0.271 219 L C 0.787 177.836 176.870 0.298 0.000 1.107 219 L CA -0.418 54.474 54.840 0.087 0.000 0.806 219 L CB 0.535 42.611 42.059 0.027 0.000 1.146 219 L HN 0.229 nan 8.230 nan 0.000 0.447 220 Y N 0.947 121.211 120.300 -0.059 0.000 2.382 220 Y HA 0.197 4.747 4.550 0.000 0.000 0.292 220 Y C 1.089 176.939 175.900 -0.084 0.000 1.151 220 Y CA -0.550 57.517 58.100 -0.056 0.000 1.198 220 Y CB 0.695 39.130 38.460 -0.041 0.000 1.195 220 Y HN 0.506 nan 8.280 nan 0.000 0.530 221 R N 0.515 121.047 120.500 0.053 0.000 2.856 221 R HA 0.568 4.908 4.340 0.000 0.000 0.258 221 R C -1.816 174.365 176.300 -0.199 0.000 1.066 221 R CA -0.916 55.122 56.100 -0.105 0.000 1.045 221 R CB 2.157 32.375 30.300 -0.137 0.000 1.178 221 R HN 0.000 nan 8.270 nan 0.000 0.499 222 L N 0.169 121.222 121.223 -0.284 0.000 2.727 222 L HA 0.426 4.766 4.340 0.000 0.000 0.255 222 L C -1.131 175.549 176.870 -0.316 0.000 0.983 222 L CA 0.006 54.675 54.840 -0.286 0.000 0.945 222 L CB 1.696 43.677 42.059 -0.130 0.000 1.242 222 L HN 0.706 nan 8.230 nan 0.000 0.449 223 G N 3.568 112.069 108.800 -0.499 0.000 2.356 223 G HA2 0.573 4.533 3.960 0.000 0.000 0.298 223 G HA3 0.573 4.533 3.960 0.000 0.000 0.298 223 G C -0.061 174.769 174.900 -0.118 0.000 1.145 223 G CA -0.392 44.526 45.100 -0.303 0.000 0.850 223 G HN 0.639 nan 8.290 nan 0.000 0.487 224 L N 2.233 123.447 121.223 -0.016 0.000 3.521 224 L HA 0.250 4.590 4.340 0.000 0.000 0.323 224 L C 1.619 178.501 176.870 0.021 0.000 1.268 224 L CA -0.484 54.357 54.840 0.002 0.000 1.064 224 L CB 0.359 42.412 42.059 -0.009 0.000 1.455 224 L HN 0.710 nan 8.230 nan 0.000 0.622 225 G N -0.932 107.908 108.800 0.066 0.000 2.905 225 G HA2 -0.114 3.846 3.960 0.000 0.000 0.233 225 G HA3 -0.114 3.846 3.960 0.000 0.000 0.233 225 G C -0.097 174.806 174.900 0.006 0.000 1.243 225 G CA 0.231 45.365 45.100 0.058 0.000 0.856 225 G HN 0.614 nan 8.290 nan 0.000 0.594 226 H N -0.283 118.671 119.070 -0.192 0.000 2.262 226 H HA -0.136 4.420 4.556 0.000 0.000 0.319 226 H C 0.747 175.981 175.328 -0.156 0.000 0.947 226 H CA 1.363 57.256 56.048 -0.257 0.000 1.060 226 H CB -0.923 28.444 29.762 -0.659 0.000 1.605 226 H HN 0.499 nan 8.280 nan 0.000 0.346 227 N N 0.049 118.730 118.700 -0.031 0.000 3.343 227 N HA 0.264 5.004 4.740 0.000 0.000 0.330 227 N C 0.041 175.543 175.510 -0.013 0.000 1.560 227 N CA -0.660 52.390 53.050 -0.000 0.000 0.752 227 N CB 1.197 39.687 38.487 0.005 0.000 1.863 227 N HN 0.375 nan 8.380 nan 0.000 0.636 228 Q N 0.871 120.671 119.800 0.000 0.000 2.182 228 Q HA 0.418 4.758 4.340 0.000 0.000 0.305 228 Q C -0.522 175.472 176.000 -0.009 0.000 0.880 228 Q CA -0.176 55.624 55.803 -0.005 0.000 1.131 228 Q CB 0.431 29.173 28.738 0.008 0.000 1.237 228 Q HN 0.449 nan 8.270 nan 0.000 0.447 229 I N 0.858 121.418 120.570 -0.017 0.000 2.587 229 I HA -0.035 4.135 4.170 0.000 0.000 0.284 229 I C 1.374 177.477 176.117 -0.023 0.000 1.134 229 I CA 0.427 61.718 61.300 -0.016 0.000 1.410 229 I CB 0.580 38.568 38.000 -0.019 0.000 1.392 229 I HN 0.192 nan 8.210 nan 0.000 0.545 230 R N 6.183 126.673 120.500 -0.016 0.000 2.121 230 R HA 0.298 4.638 4.340 0.000 0.000 0.206 230 R C 0.063 176.350 176.300 -0.021 0.000 1.094 230 R CA 0.597 56.685 56.100 -0.019 0.000 1.055 230 R CB 0.394 30.688 30.300 -0.012 0.000 0.964 230 R HN 0.696 nan 8.270 nan 0.000 0.473 231 M N 1.060 120.651 119.600 -0.015 0.000 2.060 231 M HA 0.354 4.834 4.480 0.000 0.000 0.275 231 M C -0.997 175.296 176.300 -0.012 0.000 0.919 231 M CA -0.710 54.580 55.300 -0.017 0.000 0.970 231 M CB 2.243 34.834 32.600 -0.014 0.000 1.670 231 M HN -0.132 nan 8.290 nan 0.000 0.440 232 I N 3.089 123.649 120.570 -0.016 0.000 2.337 232 I HA 0.294 4.464 4.170 0.000 0.000 0.291 232 I C -0.269 175.842 176.117 -0.011 0.000 1.046 232 I CA 0.514 61.809 61.300 -0.009 0.000 1.324 232 I CB 0.952 38.947 38.000 -0.008 0.000 1.409 232 I HN 1.007 nan 8.210 nan 0.000 0.494 233 E N 7.086 127.285 120.200 -0.001 0.000 2.338 233 E HA 0.092 4.442 4.350 0.000 0.000 0.272 233 E C -0.181 176.416 176.600 -0.005 0.000 1.029 233 E CA -0.626 55.773 56.400 -0.002 0.000 0.872 233 E CB 0.698 30.404 29.700 0.009 0.000 1.015 233 E HN 0.732 nan 8.360 nan 0.000 0.417 234 N N 3.176 121.864 118.700 -0.019 0.000 2.444 234 N HA 0.155 4.895 4.740 0.000 0.000 0.255 234 N C 0.909 176.395 175.510 -0.041 0.000 1.255 234 N CA 0.411 53.439 53.050 -0.035 0.000 0.933 234 N CB 1.057 39.517 38.487 -0.046 0.000 1.143 234 N HN 0.773 nan 8.380 nan 0.000 0.453 235 G N -0.066 108.683 108.800 -0.084 0.000 2.363 235 G HA2 -0.403 3.557 3.960 0.000 0.000 0.238 235 G HA3 -0.403 3.557 3.960 0.000 0.000 0.238 235 G C 1.131 175.901 174.900 -0.216 0.000 1.062 235 G CA 1.272 46.276 45.100 -0.160 0.000 0.629 235 G HN 1.139 nan 8.290 nan 0.000 0.514 236 S N 0.649 116.334 115.700 -0.026 0.000 2.370 236 S HA 0.078 4.548 4.470 0.000 0.000 0.226 236 S C 2.136 176.789 174.600 0.090 0.000 1.033 236 S CA 1.549 59.831 58.200 0.136 0.000 1.011 236 S CB -0.366 62.904 63.200 0.118 0.000 0.852 236 S HN 0.631 nan 8.310 nan 0.000 0.457 237 L N 2.361 123.576 121.223 -0.014 0.000 2.650 237 L HA 0.136 4.476 4.340 0.000 0.000 0.235 237 L C 2.594 179.406 176.870 -0.097 0.000 1.149 237 L CA 0.622 55.454 54.840 -0.014 0.000 0.887 237 L CB -0.521 41.533 42.059 -0.008 0.000 1.021 237 L HN 0.593 nan 8.230 nan 0.000 0.441 238 S N -0.450 115.079 115.700 -0.286 0.000 2.446 238 S HA -0.051 4.419 4.470 0.000 0.000 0.225 238 S C 1.528 175.889 174.600 -0.398 0.000 1.016 238 S CA 0.335 58.290 58.200 -0.408 0.000 0.943 238 S CB -0.326 62.500 63.200 -0.624 0.000 0.786 238 S HN 0.401 nan 8.310 nan 0.000 0.508 239 F N 1.043 120.981 119.950 -0.020 0.000 2.802 239 F HA 0.363 4.890 4.527 0.000 0.000 0.300 239 F C 0.298 176.095 175.800 -0.005 0.000 1.168 239 F CA -0.144 57.843 58.000 -0.021 0.000 1.433 239 F CB -0.065 38.910 39.000 -0.042 0.000 1.115 239 F HN 0.186 nan 8.300 nan 0.000 0.582 240 L N 1.041 122.326 121.223 0.102 0.000 2.923 240 L HA 0.287 4.627 4.340 0.000 0.000 0.231 240 L C -1.413 175.480 176.870 0.038 0.000 1.300 240 L CA -1.874 53.016 54.840 0.084 0.000 1.184 240 L CB -0.686 41.416 42.059 0.073 0.000 1.511 240 L HN -0.197 nan 8.230 nan 0.000 0.448 241 P HA -0.233 nan 4.420 nan 0.000 0.219 241 P C 1.252 178.544 177.300 -0.013 0.000 1.161 241 P CA 1.873 64.973 63.100 -0.001 0.000 0.909 241 P CB 0.018 31.725 31.700 0.013 0.000 0.793 242 T N -4.477 110.083 114.554 0.009 0.000 3.163 242 T HA 0.202 4.552 4.350 0.000 0.000 0.252 242 T C 0.500 175.173 174.700 -0.045 0.000 1.056 242 T CA -0.485 61.594 62.100 -0.035 0.000 0.947 242 T CB -0.893 67.962 68.868 -0.022 0.000 1.016 242 T HN -0.155 nan 8.240 nan 0.000 0.554 243 L N 2.264 123.485 121.223 -0.002 0.000 2.628 243 L HA 0.219 4.559 4.340 0.000 0.000 0.274 243 L C 1.219 178.059 176.870 -0.050 0.000 1.209 243 L CA 0.452 55.293 54.840 0.002 0.000 0.930 243 L CB 0.254 42.321 42.059 0.013 0.000 1.183 243 L HN 0.130 nan 8.230 nan 0.000 0.492 244 R N 2.484 122.945 120.500 -0.064 0.000 2.221 244 R HA 0.272 4.612 4.340 0.000 0.000 0.195 244 R C -0.336 175.934 176.300 -0.049 0.000 0.956 244 R CA 0.185 56.228 56.100 -0.094 0.000 1.064 244 R CB 0.488 30.695 30.300 -0.156 0.000 1.049 244 R HN 0.641 nan 8.270 nan 0.000 0.534 245 E N 1.148 121.322 120.200 -0.043 0.000 2.241 245 E HA 0.222 4.572 4.350 0.000 0.000 0.263 245 E C -1.727 174.830 176.600 -0.071 0.000 0.882 245 E CA -0.658 55.707 56.400 -0.059 0.000 0.769 245 E CB 2.536 32.165 29.700 -0.119 0.000 1.185 245 E HN -0.141 nan 8.360 nan 0.000 0.415 246 L N 3.582 124.802 121.223 -0.006 0.000 2.345 246 L HA 0.292 4.632 4.340 0.000 0.000 0.274 246 L C -1.117 175.822 176.870 0.115 0.000 0.999 246 L CA -0.314 54.535 54.840 0.015 0.000 0.849 246 L CB 0.723 42.809 42.059 0.045 0.000 1.220 246 L HN 0.532 nan 8.230 nan 0.000 0.422 247 H N 5.739 124.746 119.070 -0.105 0.000 2.668 247 H HA 0.327 4.883 4.556 0.000 0.000 0.303 247 H C -0.288 175.030 175.328 -0.017 0.000 1.074 247 H CA -0.543 55.487 56.048 -0.029 0.000 1.406 247 H CB 1.898 31.651 29.762 -0.013 0.000 1.442 247 H HN 0.512 nan 8.280 nan 0.000 0.482 248 L N 4.435 125.703 121.223 0.075 0.000 3.439 248 L HA 0.062 4.402 4.340 0.000 0.000 0.313 248 L C 0.342 177.145 176.870 -0.111 0.000 1.292 248 L CA -0.184 54.652 54.840 -0.007 0.000 1.020 248 L CB -0.105 41.956 42.059 0.003 0.000 1.424 248 L HN 0.685 nan 8.230 nan 0.000 0.612 249 D N -1.206 119.072 120.400 -0.203 0.000 2.371 249 D HA -0.050 4.590 4.640 0.000 0.000 0.242 249 D C -0.306 175.782 176.300 -0.353 0.000 1.218 249 D CA -0.144 53.579 54.000 -0.462 0.000 0.945 249 D CB 0.413 40.674 40.800 -0.897 0.000 1.137 249 D HN 0.227 nan 8.370 nan 0.000 0.464 250 N N 0.366 118.831 118.700 -0.391 0.000 2.738 250 N HA -0.146 4.594 4.740 0.000 0.000 0.249 250 N C -0.616 174.755 175.510 -0.232 0.000 1.047 250 N CA 0.348 53.189 53.050 -0.348 0.000 0.707 250 N CB -0.837 37.264 38.487 -0.643 0.000 0.937 250 N HN 0.500 nan 8.380 nan 0.000 0.545 251 N N 0.052 118.649 118.700 -0.171 0.000 3.184 251 N HA 0.308 5.048 4.740 0.000 0.000 0.353 251 N C 0.080 175.539 175.510 -0.084 0.000 1.441 251 N CA -0.597 52.388 53.050 -0.109 0.000 0.723 251 N CB 0.741 39.176 38.487 -0.086 0.000 1.547 251 N HN -0.031 nan 8.380 nan 0.000 0.624 252 K N 1.201 121.565 120.400 -0.059 0.000 2.576 252 K HA 0.368 4.688 4.320 0.000 0.000 0.209 252 K C -0.067 176.506 176.600 -0.046 0.000 1.049 252 K CA -0.205 56.054 56.287 -0.045 0.000 1.140 252 K CB -0.204 32.278 32.500 -0.029 0.000 0.871 252 K HN 0.398 nan 8.250 nan 0.000 0.479 253 L N 1.525 122.713 121.223 -0.058 0.000 2.483 253 L HA -0.046 4.294 4.340 0.000 0.000 0.276 253 L C 1.547 178.387 176.870 -0.051 0.000 1.213 253 L CA 0.277 55.084 54.840 -0.054 0.000 0.843 253 L CB 0.706 42.727 42.059 -0.063 0.000 1.107 253 L HN 0.208 nan 8.230 nan 0.000 0.487 254 S N 1.693 117.366 115.700 -0.046 0.000 2.520 254 S HA 0.169 4.639 4.470 0.000 0.000 0.219 254 S C 0.312 174.881 174.600 -0.052 0.000 1.028 254 S CA -0.603 57.571 58.200 -0.044 0.000 0.921 254 S CB 0.388 63.567 63.200 -0.036 0.000 0.844 254 S HN 0.768 nan 8.310 nan 0.000 0.495 255 R N -0.114 120.349 120.500 -0.061 0.000 2.680 255 R HA 0.654 4.994 4.340 0.000 0.000 0.269 255 R C -1.595 174.649 176.300 -0.093 0.000 1.026 255 R CA -0.983 55.070 56.100 -0.078 0.000 0.889 255 R CB 1.026 31.279 30.300 -0.079 0.000 1.241 255 R HN -0.059 nan 8.270 nan 0.000 0.463 256 V N 3.216 123.049 119.914 -0.134 0.000 2.584 256 V HA 0.066 4.186 4.120 0.000 0.000 0.303 256 V C -1.561 174.448 176.094 -0.141 0.000 1.035 256 V CA -0.568 61.633 62.300 -0.164 0.000 1.172 256 V CB -0.203 31.402 31.823 -0.364 0.000 0.896 256 V HN 0.741 nan 8.190 nan 0.000 0.486 257 P HA 0.122 nan 4.420 nan 0.000 0.264 257 P C -0.245 177.011 177.300 -0.073 0.000 1.193 257 P CA 0.022 63.087 63.100 -0.060 0.000 0.763 257 P CB 0.501 32.187 31.700 -0.022 0.000 0.810 258 A N 3.054 125.832 122.820 -0.069 0.000 2.492 258 A HA 0.455 4.775 4.320 0.000 0.000 0.254 258 A C 1.443 178.990 177.584 -0.061 0.000 1.091 258 A CA 0.775 52.767 52.037 -0.075 0.000 0.768 258 A CB -1.021 17.939 19.000 -0.066 0.000 1.028 258 A HN 0.854 nan 8.150 nan 0.000 0.498 259 G N 1.249 110.012 108.800 -0.062 0.000 2.336 259 G HA2 -0.207 3.753 3.960 0.000 0.000 0.194 259 G HA3 -0.207 3.753 3.960 0.000 0.000 0.194 259 G C 0.971 175.862 174.900 -0.014 0.000 0.999 259 G CA 0.147 45.218 45.100 -0.049 0.000 0.669 259 G HN 0.626 nan 8.290 nan 0.000 0.482 260 L N 0.953 122.184 121.223 0.013 0.000 2.030 260 L HA -0.176 4.164 4.340 0.000 0.000 0.222 260 L C 0.366 177.324 176.870 0.146 0.000 1.082 260 L CA 2.973 57.883 54.840 0.116 0.000 0.785 260 L CB -1.525 40.645 42.059 0.186 0.000 0.895 260 L HN 0.250 nan 8.230 nan 0.000 0.439 261 P HA -0.158 nan 4.420 nan 0.000 0.216 261 P C 0.817 178.129 177.300 0.021 0.000 1.153 261 P CA 1.511 64.667 63.100 0.093 0.000 0.858 261 P CB -0.089 31.635 31.700 0.041 0.000 0.789 262 D N -1.127 119.268 120.400 -0.008 0.000 2.348 262 D HA -0.029 4.611 4.640 0.000 0.000 0.216 262 D C 0.608 176.880 176.300 -0.048 0.000 0.970 262 D CA 0.515 54.491 54.000 -0.039 0.000 0.889 262 D CB -0.559 40.208 40.800 -0.056 0.000 0.912 262 D HN 0.218 nan 8.370 nan 0.000 0.524 263 L N 1.160 122.364 121.223 -0.031 0.000 2.404 263 L HA 0.123 4.463 4.340 0.000 0.000 0.277 263 L C 1.149 177.970 176.870 -0.081 0.000 1.184 263 L CA -0.293 54.521 54.840 -0.043 0.000 1.013 263 L CB 0.440 42.492 42.059 -0.012 0.000 1.318 263 L HN -0.291 nan 8.230 nan 0.000 0.435 264 K N 1.831 122.177 120.400 -0.091 0.000 2.442 264 K HA -0.143 4.177 4.320 0.000 0.000 0.200 264 K C 0.929 177.436 176.600 -0.155 0.000 1.045 264 K CA 1.185 57.400 56.287 -0.121 0.000 0.937 264 K CB -0.043 32.395 32.500 -0.103 0.000 0.757 264 K HN 0.385 nan 8.250 nan 0.000 0.474 265 L N -0.834 120.302 121.223 -0.145 0.000 3.086 265 L HA 0.229 4.569 4.340 0.000 0.000 0.274 265 L C -0.545 176.223 176.870 -0.169 0.000 1.184 265 L CA -0.238 54.501 54.840 -0.168 0.000 1.002 265 L CB 0.172 42.136 42.059 -0.159 0.000 1.383 265 L HN 0.025 nan 8.230 nan 0.000 0.582 266 L N 0.498 121.630 121.223 -0.153 0.000 2.698 266 L HA -0.080 4.260 4.340 0.000 0.000 0.272 266 L C 1.244 178.011 176.870 -0.171 0.000 1.154 266 L CA 1.151 55.935 54.840 -0.093 0.000 0.964 266 L CB 0.267 42.338 42.059 0.021 0.000 1.272 266 L HN 0.356 nan 8.230 nan 0.000 0.483 267 Q N 3.032 122.786 119.800 -0.078 0.000 2.394 267 Q HA 0.221 4.561 4.340 0.000 0.000 0.218 267 Q C -0.438 175.623 176.000 0.102 0.000 0.907 267 Q CA 0.353 56.120 55.803 -0.060 0.000 0.919 267 Q CB 0.989 29.695 28.738 -0.054 0.000 1.051 267 Q HN 0.526 nan 8.270 nan 0.000 0.538 268 V N 0.727 120.712 119.914 0.118 0.000 2.498 268 V HA 0.431 4.551 4.120 0.000 0.000 0.283 268 V C -1.403 174.765 176.094 0.124 0.000 1.015 268 V CA -0.694 61.692 62.300 0.143 0.000 0.867 268 V CB 1.579 33.432 31.823 0.050 0.000 1.025 268 V HN -0.085 nan 8.190 nan 0.000 0.441 269 V N 8.211 128.237 119.914 0.187 0.000 2.472 269 V HA 0.593 4.713 4.120 0.000 0.000 0.290 269 V C -0.978 175.267 176.094 0.251 0.000 1.037 269 V CA -0.289 62.113 62.300 0.169 0.000 0.908 269 V CB 1.744 33.676 31.823 0.181 0.000 0.985 269 V HN 0.828 nan 8.190 nan 0.000 0.454 270 Y N 6.195 126.485 120.300 -0.016 0.000 2.335 270 Y HA 0.460 5.011 4.550 0.000 0.000 0.338 270 Y C 0.705 176.490 175.900 -0.193 0.000 0.977 270 Y CA -0.879 57.149 58.100 -0.119 0.000 1.114 270 Y CB 1.996 40.306 38.460 -0.250 0.000 1.182 270 Y HN 0.497 nan 8.280 nan 0.000 0.463 271 L N 3.586 124.727 121.223 -0.136 0.000 3.086 271 L HA 0.061 4.401 4.340 0.000 0.000 0.274 271 L C 0.780 177.417 176.870 -0.388 0.000 1.184 271 L CA -0.240 54.472 54.840 -0.213 0.000 1.002 271 L CB 0.175 42.188 42.059 -0.076 0.000 1.383 271 L HN 0.702 nan 8.230 nan 0.000 0.582 272 H N -0.945 117.811 119.070 -0.523 0.000 2.964 272 H HA -0.071 4.485 4.556 0.000 0.000 0.368 272 H C 0.289 175.332 175.328 -0.477 0.000 1.212 272 H CA 0.865 56.435 56.048 -0.797 0.000 1.421 272 H CB 0.117 28.820 29.762 -1.764 0.000 1.385 272 H HN 0.016 nan 8.280 nan 0.000 0.614 273 T N 0.467 114.858 114.554 -0.272 0.000 4.242 273 T HA -0.218 4.132 4.350 0.000 0.000 0.327 273 T C 0.713 175.320 174.700 -0.155 0.000 0.837 273 T CA 1.243 63.262 62.100 -0.134 0.000 1.949 273 T CB -1.197 67.640 68.868 -0.051 0.000 1.943 273 T HN 0.687 nan 8.240 nan 0.000 0.863 274 N N 0.678 119.275 118.700 -0.172 0.000 2.379 274 N HA 0.279 5.019 4.740 0.000 0.000 0.284 274 N C 0.990 176.452 175.510 -0.080 0.000 1.330 274 N CA -0.132 52.841 53.050 -0.128 0.000 0.933 274 N CB 0.164 38.573 38.487 -0.130 0.000 1.078 274 N HN 0.326 nan 8.380 nan 0.000 0.490 275 N N -0.390 118.271 118.700 -0.065 0.000 2.387 275 N HA 0.288 5.028 4.740 0.000 0.000 0.259 275 N C -1.124 174.361 175.510 -0.041 0.000 1.369 275 N CA -0.126 52.898 53.050 -0.043 0.000 0.867 275 N CB 0.168 38.633 38.487 -0.036 0.000 1.341 275 N HN 0.340 nan 8.380 nan 0.000 0.495 276 I N 0.707 121.247 120.570 -0.050 0.000 2.662 276 I HA -0.050 4.120 4.170 0.000 0.000 0.285 276 I C 1.488 177.586 176.117 -0.033 0.000 1.161 276 I CA 0.429 61.700 61.300 -0.047 0.000 1.415 276 I CB 1.198 39.166 38.000 -0.055 0.000 1.385 276 I HN 0.235 nan 8.210 nan 0.000 0.552 277 T N 5.564 120.097 114.554 -0.036 0.000 3.045 277 T HA 0.048 4.398 4.350 0.000 0.000 0.239 277 T C 0.697 175.375 174.700 -0.037 0.000 1.008 277 T CA 0.436 62.517 62.100 -0.031 0.000 1.143 277 T CB 0.258 69.109 68.868 -0.028 0.000 0.894 277 T HN 0.559 nan 8.240 nan 0.000 0.451 278 K N 1.083 121.455 120.400 -0.047 0.000 2.259 278 K HA 0.583 4.903 4.320 0.000 0.000 0.252 278 K C -1.755 174.800 176.600 -0.076 0.000 0.936 278 K CA -0.687 55.566 56.287 -0.057 0.000 0.810 278 K CB 2.196 34.663 32.500 -0.056 0.000 1.143 278 K HN 0.048 nan 8.250 nan 0.000 0.427 279 V N 3.514 123.377 119.914 -0.085 0.000 2.276 279 V HA 0.279 4.399 4.120 0.000 0.000 0.268 279 V C 0.632 176.623 176.094 -0.170 0.000 1.032 279 V CA -0.900 61.323 62.300 -0.128 0.000 0.810 279 V CB 0.736 32.511 31.823 -0.079 0.000 1.060 279 V HN 0.974 nan 8.190 nan 0.000 0.446 280 G N 2.376 111.067 108.800 -0.181 0.000 2.583 280 G HA2 0.194 4.154 3.960 0.000 0.000 0.230 280 G HA3 0.194 4.154 3.960 0.000 0.000 0.230 280 G C 1.127 175.909 174.900 -0.197 0.000 1.249 280 G CA 0.026 45.024 45.100 -0.169 0.000 0.857 280 G HN 0.479 nan 8.290 nan 0.000 0.569 281 V N 1.383 121.208 119.914 -0.149 0.000 2.626 281 V HA -0.108 4.012 4.120 0.000 0.000 0.252 281 V C 1.394 177.414 176.094 -0.123 0.000 1.067 281 V CA 1.672 63.886 62.300 -0.143 0.000 1.081 281 V CB -0.403 31.366 31.823 -0.090 0.000 0.686 281 V HN 0.630 nan 8.190 nan 0.000 0.468 282 N N 0.064 118.696 118.700 -0.114 0.000 2.453 282 N HA 0.125 4.865 4.740 0.000 0.000 0.270 282 N C 0.322 175.747 175.510 -0.141 0.000 1.195 282 N CA 0.004 53.003 53.050 -0.084 0.000 0.902 282 N CB 0.472 38.929 38.487 -0.051 0.000 1.186 282 N HN 0.335 nan 8.380 nan 0.000 0.510 283 D N -0.747 119.492 120.400 -0.267 0.000 2.240 283 D HA 0.070 4.710 4.640 0.000 0.000 0.206 283 D C 0.857 176.843 176.300 -0.522 0.000 0.963 283 D CA 0.839 54.561 54.000 -0.462 0.000 0.863 283 D CB 0.194 40.558 40.800 -0.727 0.000 0.973 283 D HN 0.212 nan 8.370 nan 0.000 0.501 284 F N 0.065 119.992 119.950 -0.037 0.000 2.480 284 F HA 0.197 4.724 4.527 0.000 0.000 0.280 284 F C 1.257 177.180 175.800 0.205 0.000 1.002 284 F CA -0.298 57.706 58.000 0.006 0.000 1.325 284 F CB -0.280 38.614 39.000 -0.177 0.000 1.134 284 F HN -0.164 nan 8.300 nan 0.000 0.646 285 c N 1.597 120.376 118.600 0.299 0.000 2.362 285 c HA 0.518 5.088 4.570 0.000 0.000 0.363 285 c C -2.058 172.090 174.090 0.096 0.000 1.220 285 c CA -1.233 55.228 56.329 0.221 0.000 2.379 285 c CB 0.874 43.481 42.510 0.162 0.000 2.351 285 c HN 0.053 nan 8.230 nan 0.000 0.582 286 P HA 0.323 nan 4.420 nan 0.000 0.282 286 P C 0.418 177.724 177.300 0.011 0.000 1.259 286 P CA -0.363 62.740 63.100 0.004 0.000 0.826 286 P CB 0.513 32.195 31.700 -0.031 0.000 1.064 287 V N 0.860 120.784 119.914 0.017 0.000 2.237 287 V HA -0.056 4.064 4.120 0.000 0.000 0.245 287 V C 1.535 177.676 176.094 0.079 0.000 1.046 287 V CA 2.186 64.511 62.300 0.042 0.000 1.007 287 V CB -1.479 30.358 31.823 0.023 0.000 0.638 287 V HN 0.794 nan 8.190 nan 0.000 0.445 288 G N -0.776 108.062 108.800 0.064 0.000 2.857 288 G HA2 0.415 4.375 3.960 0.000 0.000 0.326 288 G HA3 0.415 4.375 3.960 0.000 0.000 0.326 288 G C -0.372 174.615 174.900 0.144 0.000 0.950 288 G CA -0.573 44.589 45.100 0.104 0.000 1.400 288 G HN 0.186 nan 8.290 nan 0.000 0.473 289 F N 1.394 121.362 119.950 0.031 0.000 2.140 289 F HA -0.151 4.376 4.527 0.000 0.000 0.449 289 F C 1.629 177.443 175.800 0.023 0.000 0.840 289 F CA 1.482 59.506 58.000 0.039 0.000 1.063 289 F CB 0.735 39.763 39.000 0.047 0.000 0.824 289 F HN 0.474 nan 8.300 nan 0.000 0.523 290 G N 1.885 110.698 108.800 0.022 0.000 2.606 290 G HA2 0.349 4.309 3.960 0.000 0.000 0.213 290 G HA3 0.349 4.309 3.960 0.000 0.000 0.213 290 G C 0.467 175.381 174.900 0.023 0.000 2.020 290 G CA 0.619 45.724 45.100 0.009 0.000 0.814 290 G HN 0.716 nan 8.290 nan 0.000 0.685 291 V N -1.262 118.626 119.914 -0.042 0.000 5.873 291 V HA 0.106 4.226 4.120 0.000 0.000 0.928 291 V C 0.209 176.239 176.094 -0.107 0.000 2.636 291 V CA 0.646 62.926 62.300 -0.035 0.000 4.560 291 V CB -0.544 31.290 31.823 0.018 0.000 0.677 291 V HN 0.472 nan 8.190 nan 0.000 0.617 292 K N 0.330 120.649 120.400 -0.135 0.000 2.506 292 K HA 0.363 4.683 4.320 0.000 0.000 0.204 292 K C 0.537 177.003 176.600 -0.224 0.000 1.045 292 K CA -0.589 55.600 56.287 -0.162 0.000 1.074 292 K CB 0.858 33.290 32.500 -0.114 0.000 0.842 292 K HN 0.089 nan 8.250 nan 0.000 0.514 293 R N 2.558 122.887 120.500 -0.286 0.000 2.609 293 R HA 0.159 4.499 4.340 0.000 0.000 0.271 293 R C -0.514 175.494 176.300 -0.486 0.000 1.403 293 R CA -0.235 55.667 56.100 -0.331 0.000 1.138 293 R CB -0.720 29.408 30.300 -0.287 0.000 1.142 293 R HN 0.200 nan 8.270 nan 0.000 0.559 294 A N 5.720 128.306 122.820 -0.390 0.000 2.515 294 A HA -0.037 4.283 4.320 0.000 0.000 0.276 294 A C -0.429 176.942 177.584 -0.355 0.000 1.104 294 A CA 0.147 51.965 52.037 -0.365 0.000 0.822 294 A CB -0.850 17.989 19.000 -0.269 0.000 1.016 294 A HN 0.744 nan 8.150 nan 0.000 0.530 295 Y N 0.969 121.172 120.300 -0.162 0.000 2.788 295 Y HA -0.006 4.544 4.550 0.000 0.000 0.341 295 Y C 0.527 176.339 175.900 -0.148 0.000 1.258 295 Y CA 0.385 58.413 58.100 -0.120 0.000 1.503 295 Y CB 0.172 38.622 38.460 -0.016 0.000 1.325 295 Y HN 0.613 nan 8.280 nan 0.000 0.614 296 Y N 1.593 121.987 120.300 0.156 0.000 2.526 296 Y HA -0.071 4.479 4.550 0.000 0.000 0.330 296 Y C 1.293 177.222 175.900 0.049 0.000 1.156 296 Y CA 0.220 58.356 58.100 0.061 0.000 1.419 296 Y CB 0.222 38.685 38.460 0.005 0.000 1.250 296 Y HN 0.652 nan 8.280 nan 0.000 0.540 297 N N 1.092 119.905 118.700 0.188 0.000 2.299 297 N HA 0.190 4.930 4.740 0.000 0.000 0.187 297 N C -0.147 175.427 175.510 0.108 0.000 1.099 297 N CA 0.214 53.335 53.050 0.119 0.000 0.867 297 N CB 0.359 38.895 38.487 0.082 0.000 0.974 297 N HN 0.868 nan 8.380 nan 0.000 0.477 298 G N 0.821 109.697 108.800 0.127 0.000 2.433 298 G HA2 0.395 4.355 3.960 0.000 0.000 0.306 298 G HA3 0.395 4.355 3.960 0.000 0.000 0.306 298 G C -1.830 173.096 174.900 0.043 0.000 1.627 298 G CA -0.616 44.536 45.100 0.087 0.000 0.893 298 G HN 0.047 nan 8.290 nan 0.000 0.648 299 I N 1.654 122.159 120.570 -0.109 0.000 2.571 299 I HA 0.454 4.624 4.170 0.000 0.000 0.289 299 I C 0.208 176.200 176.117 -0.209 0.000 1.115 299 I CA -0.879 60.267 61.300 -0.256 0.000 1.045 299 I CB 2.517 40.102 38.000 -0.691 0.000 1.238 299 I HN 0.635 nan 8.210 nan 0.000 0.424 300 S N 6.114 121.724 115.700 -0.151 0.000 2.462 300 S HA 0.625 5.095 4.470 0.000 0.000 0.294 300 S C -0.256 174.181 174.600 -0.271 0.000 1.144 300 S CA -0.441 57.655 58.200 -0.173 0.000 1.088 300 S CB 2.298 65.373 63.200 -0.208 0.000 1.009 300 S HN 0.609 nan 8.310 nan 0.000 0.484 301 L N 2.243 123.301 121.223 -0.275 0.000 3.406 301 L HA 0.433 4.773 4.340 0.000 0.000 0.309 301 L C 0.069 176.858 176.870 -0.135 0.000 1.159 301 L CA -0.278 54.355 54.840 -0.344 0.000 1.122 301 L CB -0.287 41.318 42.059 -0.757 0.000 1.633 301 L HN 0.841 nan 8.230 nan 0.000 0.607 302 F N 0.370 120.402 119.950 0.136 0.000 2.650 302 F HA 0.093 4.620 4.527 0.000 0.000 0.355 302 F C 1.127 176.984 175.800 0.095 0.000 1.163 302 F CA 0.155 58.249 58.000 0.157 0.000 1.374 302 F CB -0.285 38.742 39.000 0.046 0.000 1.065 302 F HN 0.187 nan 8.300 nan 0.000 0.616 303 N N 1.512 120.381 118.700 0.283 0.000 2.756 303 N HA -0.264 4.477 4.740 0.000 0.000 0.248 303 N C -1.547 173.977 175.510 0.023 0.000 1.062 303 N CA 0.902 54.040 53.050 0.147 0.000 0.696 303 N CB -1.338 37.268 38.487 0.199 0.000 0.946 303 N HN 0.811 nan 8.380 nan 0.000 0.548 304 N N -0.289 118.438 118.700 0.045 0.000 2.264 304 N HA 0.373 5.114 4.740 0.000 0.000 0.288 304 N C -2.695 172.835 175.510 0.034 0.000 1.094 304 N CA -1.133 51.925 53.050 0.014 0.000 0.817 304 N CB 1.799 40.283 38.487 -0.004 0.000 1.604 304 N HN -0.125 nan 8.380 nan 0.000 0.473 305 P HA 0.130 nan 4.420 nan 0.000 0.268 305 P C -1.185 176.105 177.300 -0.017 0.000 1.485 305 P CA 0.153 63.250 63.100 -0.004 0.000 1.102 305 P CB 0.211 31.906 31.700 -0.008 0.000 1.501 306 V N 5.432 125.327 119.914 -0.030 0.000 2.926 306 V HA 0.233 4.353 4.120 0.000 0.000 0.251 306 V C -2.900 173.122 176.094 -0.119 0.000 1.724 306 V CA -1.236 61.027 62.300 -0.060 0.000 0.858 306 V CB 2.159 33.998 31.823 0.027 0.000 1.199 306 V HN 0.231 nan 8.190 nan 0.000 0.490 307 P HA 0.266 nan 4.420 nan 0.000 0.279 307 P C 0.403 177.330 177.300 -0.621 0.000 1.252 307 P CA -0.075 62.561 63.100 -0.775 0.000 0.811 307 P CB 1.029 31.538 31.700 -1.986 0.000 1.035 308 Y N 2.231 122.111 120.300 -0.701 0.000 2.030 308 Y HA -0.247 4.303 4.550 0.000 0.000 0.272 308 Y C 2.204 177.981 175.900 -0.204 0.000 1.185 308 Y CA 2.571 60.343 58.100 -0.547 0.000 1.120 308 Y CB -1.295 36.940 38.460 -0.374 0.000 0.955 308 Y HN 0.567 nan 8.280 nan 0.000 0.495 309 W N 0.617 121.904 121.300 -0.023 0.000 2.662 309 W HA -0.061 4.599 4.660 0.000 0.000 0.249 309 W C 1.336 177.822 176.519 -0.055 0.000 1.251 309 W CA 1.008 58.326 57.345 -0.045 0.000 1.277 309 W CB -0.723 28.743 29.460 0.010 0.000 1.140 309 W HN 0.171 nan 8.180 nan 0.000 0.645 310 E N 0.437 120.464 120.200 -0.287 0.000 2.460 310 E HA 0.052 4.403 4.350 0.000 0.000 0.200 310 E C 0.046 176.584 176.600 -0.104 0.000 1.011 310 E CA 0.092 56.401 56.400 -0.152 0.000 0.912 310 E CB 0.402 29.959 29.700 -0.239 0.000 0.953 310 E HN 0.057 nan 8.360 nan 0.000 0.494 311 V N 1.865 121.696 119.914 -0.140 0.000 2.350 311 V HA 0.288 4.408 4.120 0.000 0.000 0.285 311 V C -0.577 175.397 176.094 -0.201 0.000 1.014 311 V CA -0.710 61.506 62.300 -0.140 0.000 0.831 311 V CB 1.143 32.935 31.823 -0.051 0.000 1.000 311 V HN 0.205 nan 8.190 nan 0.000 0.433 312 Q N 7.545 127.251 119.800 -0.157 0.000 2.369 312 Q HA 0.088 4.428 4.340 0.000 0.000 0.295 312 Q C -1.680 174.230 176.000 -0.150 0.000 1.075 312 Q CA -0.201 55.526 55.803 -0.126 0.000 0.941 312 Q CB 1.320 30.002 28.738 -0.094 0.000 1.260 312 Q HN 0.598 nan 8.270 nan 0.000 0.417 313 P HA -0.157 nan 4.420 nan 0.000 0.214 313 P C 0.571 177.874 177.300 0.006 0.000 1.162 313 P CA 1.850 64.953 63.100 0.006 0.000 0.879 313 P CB -0.141 31.593 31.700 0.057 0.000 0.786 314 A N -0.826 121.996 122.820 0.002 0.000 2.117 314 A HA -0.303 4.017 4.320 0.000 0.000 0.224 314 A C 2.171 179.739 177.584 -0.027 0.000 1.167 314 A CA 2.509 54.554 52.037 0.014 0.000 0.664 314 A CB -2.099 16.903 19.000 0.005 0.000 0.811 314 A HN 0.213 nan 8.150 nan 0.000 0.470 315 T N -1.127 113.326 114.554 -0.168 0.000 2.788 315 T HA -0.061 4.289 4.350 0.000 0.000 0.268 315 T C 0.363 174.887 174.700 -0.293 0.000 1.044 315 T CA 1.308 63.205 62.100 -0.338 0.000 1.139 315 T CB -0.313 68.177 68.868 -0.630 0.000 0.867 315 T HN 0.451 nan 8.240 nan 0.000 0.454 316 F N 1.859 121.882 119.950 0.121 0.000 2.942 316 F HA 0.373 4.900 4.527 0.000 0.000 0.324 316 F C 1.543 177.413 175.800 0.117 0.000 1.265 316 F CA -1.350 56.716 58.000 0.111 0.000 1.255 316 F CB -0.324 38.724 39.000 0.080 0.000 1.048 316 F HN 0.059 nan 8.300 nan 0.000 0.512 317 R N -0.278 120.372 120.500 0.250 0.000 2.073 317 R HA -0.161 4.179 4.340 0.000 0.000 0.234 317 R C 1.784 178.216 176.300 0.220 0.000 1.134 317 R CA 1.969 58.210 56.100 0.235 0.000 0.952 317 R CB -1.453 29.011 30.300 0.273 0.000 0.850 317 R HN 0.505 nan 8.270 nan 0.000 0.433 318 c N 0.326 119.066 118.600 0.234 0.000 2.626 318 c HA 0.433 5.003 4.570 0.000 0.000 0.266 318 c C 1.360 175.591 174.090 0.234 0.000 1.317 318 c CA -1.224 55.234 56.329 0.216 0.000 1.716 318 c CB -0.928 41.734 42.510 0.253 0.000 1.819 318 c HN 0.305 nan 8.230 nan 0.000 0.578 319 V N 2.956 123.014 119.914 0.240 0.000 3.185 319 V HA 0.362 4.482 4.120 0.000 0.000 0.305 319 V C 1.548 177.645 176.094 0.005 0.000 1.090 319 V CA 1.365 63.770 62.300 0.176 0.000 1.107 319 V CB 1.417 33.305 31.823 0.109 0.000 1.061 319 V HN 0.737 nan 8.190 nan 0.000 0.480 320 T N 1.727 116.278 114.554 -0.006 0.000 3.440 320 T HA 0.125 4.475 4.350 0.000 0.000 0.209 320 T C 0.813 175.494 174.700 -0.031 0.000 0.906 320 T CA 0.514 62.570 62.100 -0.074 0.000 1.757 320 T CB -0.481 68.368 68.868 -0.032 0.000 1.568 320 T HN 0.707 nan 8.240 nan 0.000 0.454 321 D N 0.044 120.438 120.400 -0.011 0.000 2.346 321 D HA 0.203 4.843 4.640 0.000 0.000 0.249 321 D C 1.322 177.617 176.300 -0.008 0.000 1.308 321 D CA -0.470 53.526 54.000 -0.007 0.000 0.987 321 D CB 0.647 41.444 40.800 -0.005 0.000 1.114 321 D HN 0.158 nan 8.370 nan 0.000 0.529 322 R N 0.229 120.725 120.500 -0.006 0.000 2.128 322 R HA 0.029 4.369 4.340 0.000 0.000 0.211 322 R C 1.728 178.003 176.300 -0.042 0.000 1.067 322 R CA 0.194 56.289 56.100 -0.009 0.000 1.010 322 R CB -0.544 29.761 30.300 0.007 0.000 0.922 322 R HN 0.348 nan 8.270 nan 0.000 0.457 323 L N 1.212 122.414 121.223 -0.034 0.000 2.651 323 L HA -0.028 4.312 4.340 0.000 0.000 0.236 323 L C 1.813 178.658 176.870 -0.042 0.000 1.173 323 L CA 1.244 56.060 54.840 -0.039 0.000 0.843 323 L CB -1.588 40.455 42.059 -0.027 0.000 0.964 323 L HN 0.098 nan 8.230 nan 0.000 0.454 324 A N -0.916 121.874 122.820 -0.050 0.000 2.307 324 A HA 0.243 4.563 4.320 0.000 0.000 0.218 324 A C 1.102 178.611 177.584 -0.124 0.000 1.228 324 A CA -0.009 51.998 52.037 -0.050 0.000 0.857 324 A CB -0.198 18.790 19.000 -0.021 0.000 0.897 324 A HN 0.281 nan 8.150 nan 0.000 0.495 325 I N 0.972 121.448 120.570 -0.156 0.000 2.621 325 I HA 0.123 4.293 4.170 0.000 0.000 0.276 325 I C -0.477 175.585 176.117 -0.092 0.000 1.118 325 I CA -0.541 60.612 61.300 -0.245 0.000 1.159 325 I CB 1.015 38.761 38.000 -0.423 0.000 1.357 325 I HN 0.071 nan 8.210 nan 0.000 0.513 326 Q N 5.591 125.360 119.800 -0.051 0.000 2.257 326 Q HA 0.310 4.650 4.340 0.000 0.000 0.273 326 Q C -0.969 175.165 176.000 0.223 0.000 1.153 326 Q CA 1.007 56.840 55.803 0.051 0.000 0.922 326 Q CB 0.783 29.558 28.738 0.061 0.000 1.242 326 Q HN 0.587 nan 8.270 nan 0.000 0.409 327 F N 0.000 119.946 119.950 -0.006 0.000 2.286 327 F HA 0.000 4.527 4.527 0.000 0.000 0.279 327 F CA 0.000 58.036 58.000 0.060 0.000 1.383 327 F CB 0.000 39.060 39.000 0.100 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574