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 1tkk_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 K N 1.015 121.509 120.400 0.157 0.000 2.316 2 K HA 0.843 5.166 4.320 0.005 0.000 0.251 2 K C -1.387 175.332 176.600 0.198 0.000 0.934 2 K CA -0.711 55.666 56.287 0.151 0.000 0.802 2 K CB 2.283 34.832 32.500 0.082 0.000 1.171 2 K HN 0.578 nan 8.250 nan 0.000 0.426 3 I N 6.285 126.926 120.570 0.117 0.000 2.363 3 I HA 0.088 4.260 4.170 0.005 0.000 0.292 3 I C 1.180 177.255 176.117 -0.071 0.000 1.075 3 I CA 0.086 61.354 61.300 -0.054 0.000 1.333 3 I CB 0.545 38.496 38.000 -0.082 0.000 1.415 3 I HN 0.641 nan 8.210 nan 0.000 0.502 4 I N 2.877 123.384 120.570 -0.106 0.000 3.939 4 I HA 0.383 4.556 4.170 0.005 0.000 0.313 4 I C 0.801 176.867 176.117 -0.085 0.000 1.274 4 I CA 0.012 61.272 61.300 -0.066 0.000 1.301 4 I CB 0.281 38.260 38.000 -0.034 0.000 1.105 4 I HN 0.472 nan 8.210 nan 0.000 0.427 5 R N 1.359 121.776 120.500 -0.139 0.000 2.643 5 R HA 0.705 5.048 4.340 0.005 0.000 0.269 5 R C -1.960 174.240 176.300 -0.166 0.000 1.037 5 R CA -0.631 55.397 56.100 -0.121 0.000 0.894 5 R CB 2.526 32.766 30.300 -0.101 0.000 1.238 5 R HN 0.178 nan 8.270 nan 0.000 0.459 6 I N 2.770 123.272 120.570 -0.113 0.000 2.500 6 I HA 0.332 4.505 4.170 0.005 0.000 0.286 6 I C -0.858 175.226 176.117 -0.056 0.000 1.063 6 I CA -0.598 60.626 61.300 -0.127 0.000 1.062 6 I CB 2.245 40.167 38.000 -0.129 0.000 1.223 6 I HN 0.572 nan 8.210 nan 0.000 0.435 7 E N 3.471 123.627 120.200 -0.074 0.000 2.299 7 E HA 0.697 5.050 4.350 0.005 0.000 0.265 7 E C -0.841 175.757 176.600 -0.003 0.000 0.911 7 E CA -0.789 55.618 56.400 0.011 0.000 0.789 7 E CB 2.800 32.483 29.700 -0.029 0.000 1.246 7 E HN 0.630 nan 8.360 nan 0.000 0.427 8 T N -1.569 113.044 114.554 0.099 0.000 2.909 8 T HA 0.704 5.057 4.350 0.005 0.000 0.299 8 T C -0.420 174.339 174.700 0.098 0.000 1.073 8 T CA -0.853 61.297 62.100 0.085 0.000 0.999 8 T CB 1.532 70.462 68.868 0.104 0.000 1.098 8 T HN 0.464 nan 8.240 nan 0.000 0.477 9 S N 1.485 117.238 115.700 0.090 0.000 2.732 9 S HA 0.824 5.297 4.470 0.005 0.000 0.293 9 S C -1.056 173.593 174.600 0.083 0.000 1.159 9 S CA -1.282 56.967 58.200 0.082 0.000 0.847 9 S CB 1.690 64.941 63.200 0.084 0.000 1.169 9 S HN 0.894 nan 8.310 nan 0.000 0.501 10 R N 0.066 120.606 120.500 0.065 0.000 2.670 10 R HA 0.722 5.065 4.340 0.005 0.000 0.289 10 R C -0.920 175.409 176.300 0.048 0.000 0.965 10 R CA -0.717 55.418 56.100 0.058 0.000 0.899 10 R CB 1.628 31.954 30.300 0.043 0.000 1.173 10 R HN 0.783 nan 8.270 nan 0.000 0.456 11 I N -1.525 119.074 120.570 0.048 0.000 2.957 11 I HA 0.897 5.070 4.170 0.005 0.000 0.310 11 I C -0.919 175.212 176.117 0.024 0.000 1.063 11 I CA -0.930 60.385 61.300 0.024 0.000 1.033 11 I CB 2.534 40.539 38.000 0.008 0.000 1.230 11 I HN 0.581 nan 8.210 nan 0.000 0.447 12 A N 3.449 126.276 122.820 0.011 0.000 2.497 12 A HA 0.733 5.056 4.320 0.005 0.000 0.280 12 A C -1.398 176.192 177.584 0.009 0.000 1.065 12 A CA -0.487 51.561 52.037 0.018 0.000 0.781 12 A CB 1.193 20.205 19.000 0.020 0.000 1.289 12 A HN 0.639 nan 8.150 nan 0.000 0.415 13 V N 3.654 123.576 119.914 0.014 0.000 2.443 13 V HA 0.418 4.541 4.120 0.005 0.000 0.293 13 V C -2.524 173.583 176.094 0.023 0.000 1.021 13 V CA -1.841 60.464 62.300 0.009 0.000 0.848 13 V CB 1.661 33.483 31.823 -0.002 0.000 0.998 13 V HN 0.738 nan 8.190 nan 0.000 0.424 14 P HA 0.125 nan 4.420 nan 0.000 0.266 14 P C -0.558 176.768 177.300 0.045 0.000 1.193 14 P CA -0.068 63.060 63.100 0.047 0.000 0.770 14 P CB 0.534 32.260 31.700 0.043 0.000 0.836 15 L N 1.826 123.088 121.223 0.065 0.000 2.379 15 L HA 0.221 4.564 4.340 0.005 0.000 0.269 15 L C 1.746 178.658 176.870 0.070 0.000 1.084 15 L CA 0.602 55.477 54.840 0.058 0.000 0.802 15 L CB 0.148 42.246 42.059 0.066 0.000 1.175 15 L HN 0.383 nan 8.230 nan 0.000 0.448 16 T N -0.217 114.375 114.554 0.063 0.000 2.777 16 T HA -0.056 4.297 4.350 0.005 0.000 0.266 16 T C 0.640 175.390 174.700 0.083 0.000 1.040 16 T CA 1.186 63.326 62.100 0.067 0.000 1.141 16 T CB -0.053 68.853 68.868 0.064 0.000 0.868 16 T HN 0.342 nan 8.240 nan 0.000 0.444 17 K N 1.137 121.597 120.400 0.100 0.000 2.426 17 K HA 0.421 4.744 4.320 0.005 0.000 0.251 17 K C -3.095 173.569 176.600 0.106 0.000 0.941 17 K CA -2.523 53.828 56.287 0.107 0.000 0.808 17 K CB 1.972 34.544 32.500 0.121 0.000 1.265 17 K HN -0.160 nan 8.250 nan 0.000 0.432 18 P HA 0.000 nan 4.420 nan 0.000 0.267 18 P C -1.156 176.158 177.300 0.024 0.000 1.205 18 P CA -0.059 63.024 63.100 -0.030 0.000 0.765 18 P CB 0.178 31.785 31.700 -0.155 0.000 0.828 19 F N 4.417 124.286 119.950 -0.134 0.000 2.411 19 F HA 0.356 4.887 4.527 0.006 0.000 0.350 19 F C 0.062 175.785 175.800 -0.129 0.000 1.114 19 F CA -0.253 57.689 58.000 -0.095 0.000 1.135 19 F CB 0.749 39.699 39.000 -0.083 0.000 1.120 19 F HN 0.117 nan 8.300 nan 0.000 0.495 20 K N 5.433 125.456 120.400 -0.629 0.000 2.545 20 K HA 0.366 4.689 4.320 0.005 0.000 0.252 20 K C -0.476 175.776 176.600 -0.581 0.000 0.948 20 K CA -0.767 55.226 56.287 -0.490 0.000 0.827 20 K CB 1.922 34.267 32.500 -0.258 0.000 1.128 20 K HN 0.739 nan 8.250 nan 0.000 0.429 21 T N -1.928 112.328 114.554 -0.497 0.000 2.841 21 T HA 0.488 4.841 4.350 0.005 0.000 0.276 21 T C 1.193 175.773 174.700 -0.199 0.000 1.003 21 T CA -0.376 61.518 62.100 -0.342 0.000 0.995 21 T CB 1.494 70.181 68.868 -0.303 0.000 1.260 21 T HN 0.394 nan 8.240 nan 0.000 0.581 22 A N -0.271 122.454 122.820 -0.158 0.000 2.066 22 A HA 0.222 4.545 4.320 0.005 0.000 0.218 22 A C 2.191 179.731 177.584 -0.073 0.000 1.157 22 A CA 0.853 52.825 52.037 -0.110 0.000 0.670 22 A CB -1.029 17.895 19.000 -0.125 0.000 0.804 22 A HN 0.741 nan 8.150 nan 0.000 0.453 23 L N -1.187 119.993 121.223 -0.072 0.000 2.298 23 L HA 0.156 4.499 4.340 0.005 0.000 0.209 23 L C 1.223 178.079 176.870 -0.024 0.000 1.084 23 L CA 0.476 55.297 54.840 -0.031 0.000 0.816 23 L CB -0.116 41.935 42.059 -0.014 0.000 0.967 23 L HN 0.568 nan 8.230 nan 0.000 0.460 24 R N -1.813 118.654 120.500 -0.054 0.000 2.741 24 R HA 0.467 4.809 4.340 0.005 0.000 0.276 24 R C -1.469 174.772 176.300 -0.099 0.000 1.028 24 R CA -0.706 55.371 56.100 -0.039 0.000 0.865 24 R CB 1.296 31.601 30.300 0.008 0.000 1.268 24 R HN -0.342 nan 8.270 nan 0.000 0.475 25 T N 1.056 115.559 114.554 -0.086 0.000 2.861 25 T HA 0.513 4.865 4.350 0.005 0.000 0.287 25 T C -1.100 173.498 174.700 -0.170 0.000 1.003 25 T CA -0.572 61.412 62.100 -0.192 0.000 0.977 25 T CB 1.792 70.504 68.868 -0.260 0.000 0.996 25 T HN 0.338 nan 8.240 nan 0.000 0.448 26 V N 3.946 123.761 119.914 -0.165 0.000 2.487 26 V HA 0.359 4.482 4.120 0.005 0.000 0.298 26 V C -0.613 175.384 176.094 -0.163 0.000 1.028 26 V CA -0.564 61.707 62.300 -0.049 0.000 0.860 26 V CB 1.412 33.313 31.823 0.129 0.000 0.991 26 V HN 0.970 nan 8.190 nan 0.000 0.427 27 Y N 1.892 122.240 120.300 0.080 0.000 2.522 27 Y HA 0.233 4.786 4.550 0.005 0.000 0.277 27 Y C 1.418 177.348 175.900 0.049 0.000 1.104 27 Y CA 0.610 58.747 58.100 0.062 0.000 1.260 27 Y CB 0.936 39.423 38.460 0.045 0.000 1.151 27 Y HN 0.627 nan 8.280 nan 0.000 0.539 28 T N -0.216 114.449 114.554 0.186 0.000 2.916 28 T HA 0.751 5.103 4.350 0.005 0.000 0.298 28 T C -0.988 173.755 174.700 0.071 0.000 1.031 28 T CA -0.866 61.298 62.100 0.108 0.000 0.993 28 T CB 1.321 70.246 68.868 0.095 0.000 1.045 28 T HN 0.156 nan 8.240 nan 0.000 0.454 29 A N 3.924 126.768 122.820 0.040 0.000 2.354 29 A HA 0.608 4.931 4.320 0.005 0.000 0.281 29 A C 0.277 177.880 177.584 0.032 0.000 1.174 29 A CA -0.391 51.659 52.037 0.022 0.000 0.828 29 A CB 0.100 19.099 19.000 -0.002 0.000 1.099 29 A HN 0.878 nan 8.150 nan 0.000 0.516 30 E N 1.010 121.232 120.200 0.036 0.000 2.244 30 E HA 0.702 5.055 4.350 0.005 0.000 0.266 30 E C -1.090 175.536 176.600 0.043 0.000 0.914 30 E CA -0.600 55.825 56.400 0.040 0.000 0.794 30 E CB 2.051 31.777 29.700 0.042 0.000 1.210 30 E HN 0.540 nan 8.360 nan 0.000 0.414 31 S N 0.524 116.255 115.700 0.053 0.000 2.548 31 S HA 0.169 4.642 4.470 0.005 0.000 0.278 31 S C -0.895 173.749 174.600 0.074 0.000 1.150 31 S CA -0.746 57.491 58.200 0.063 0.000 0.907 31 S CB 1.543 64.791 63.200 0.081 0.000 1.108 31 S HN 0.259 nan 8.310 nan 0.000 0.459 32 V N 3.539 123.491 119.914 0.064 0.000 2.572 32 V HA 0.333 4.456 4.120 0.005 0.000 0.291 32 V C -0.392 175.760 176.094 0.095 0.000 1.039 32 V CA -0.109 62.231 62.300 0.068 0.000 1.055 32 V CB 0.376 32.222 31.823 0.040 0.000 0.969 32 V HN 0.654 nan 8.190 nan 0.000 0.482 33 I N 5.208 125.855 120.570 0.129 0.000 2.378 33 I HA 0.418 4.591 4.170 0.005 0.000 0.291 33 I C -0.049 176.141 176.117 0.122 0.000 0.992 33 I CA -0.123 61.294 61.300 0.194 0.000 1.154 33 I CB 1.882 40.090 38.000 0.347 0.000 1.315 33 I HN 0.311 nan 8.210 nan 0.000 0.448 34 V N 7.133 127.095 119.914 0.081 0.000 2.483 34 V HA 0.569 4.692 4.120 0.005 0.000 0.295 34 V C 0.138 176.165 176.094 -0.113 0.000 1.035 34 V CA -0.831 61.455 62.300 -0.024 0.000 0.896 34 V CB 1.722 33.514 31.823 -0.051 0.000 0.986 34 V HN 0.539 nan 8.190 nan 0.000 0.447 35 R N 4.246 124.609 120.500 -0.228 0.000 2.439 35 R HA 0.620 4.963 4.340 0.005 0.000 0.310 35 R C -1.314 174.775 176.300 -0.351 0.000 0.955 35 R CA -0.549 55.281 56.100 -0.450 0.000 0.853 35 R CB 1.993 31.984 30.300 -0.516 0.000 1.171 35 R HN 0.613 nan 8.270 nan 0.000 0.449 36 I N 2.323 122.663 120.570 -0.383 0.000 2.339 36 I HA 0.225 4.398 4.170 0.005 0.000 0.290 36 I C -0.027 175.780 176.117 -0.517 0.000 0.994 36 I CA -0.368 60.670 61.300 -0.437 0.000 1.191 36 I CB 2.188 39.908 38.000 -0.466 0.000 1.343 36 I HN 0.384 nan 8.210 nan 0.000 0.458 37 T N 5.724 120.009 114.554 -0.448 0.000 2.749 37 T HA 0.455 4.808 4.350 0.005 0.000 0.287 37 T C -0.476 174.011 174.700 -0.355 0.000 0.970 37 T CA -0.257 61.663 62.100 -0.299 0.000 0.980 37 T CB 0.352 69.118 68.868 -0.170 0.000 0.924 37 T HN 0.162 nan 8.240 nan 0.000 0.456 38 Y N 1.545 121.817 120.300 -0.046 0.000 2.408 38 Y HA 0.231 4.783 4.550 0.003 0.000 0.324 38 Y C 1.858 177.747 175.900 -0.018 0.000 1.302 38 Y CA -0.942 57.142 58.100 -0.026 0.000 1.384 38 Y CB 0.616 39.065 38.460 -0.018 0.000 1.367 38 Y HN 0.623 nan 8.280 nan 0.000 0.525 39 D N -1.409 119.091 120.400 0.166 0.000 2.347 39 D HA -0.129 4.514 4.640 0.005 0.000 0.215 39 D C 1.326 177.669 176.300 0.070 0.000 0.976 39 D CA 1.086 55.136 54.000 0.083 0.000 0.884 39 D CB -0.533 40.306 40.800 0.065 0.000 0.915 39 D HN 0.378 nan 8.370 nan 0.000 0.526 40 S N -1.397 114.355 115.700 0.087 0.000 2.631 40 S HA 0.382 4.855 4.470 0.005 0.000 0.217 40 S C 1.796 176.429 174.600 0.056 0.000 0.958 40 S CA 0.310 58.542 58.200 0.053 0.000 0.920 40 S CB -0.406 62.810 63.200 0.027 0.000 0.776 40 S HN 0.510 nan 8.310 nan 0.000 0.517 41 G N 0.873 109.715 108.800 0.070 0.000 2.267 41 G HA2 -0.238 3.725 3.960 0.005 0.000 0.257 41 G HA3 -0.238 3.725 3.960 0.005 0.000 0.257 41 G C 0.438 175.389 174.900 0.085 0.000 0.998 41 G CA 0.022 45.159 45.100 0.062 0.000 0.620 41 G HN 1.455 nan 8.290 nan 0.000 0.529 42 A N -0.314 122.573 122.820 0.112 0.000 2.520 42 A HA 0.554 4.877 4.320 0.005 0.000 0.235 42 A C 0.372 178.087 177.584 0.218 0.000 1.065 42 A CA 0.970 53.089 52.037 0.137 0.000 0.764 42 A CB 0.729 19.774 19.000 0.075 0.000 1.002 42 A HN 1.261 nan 8.150 nan 0.000 0.502 43 V N 2.168 122.186 119.914 0.173 0.000 2.444 43 V HA 0.594 4.717 4.120 0.005 0.000 0.294 43 V C 0.775 176.919 176.094 0.083 0.000 1.022 43 V CA -0.058 62.276 62.300 0.056 0.000 0.850 43 V CB 1.529 33.304 31.823 -0.081 0.000 0.992 43 V HN 1.213 nan 8.190 nan 0.000 0.426 44 G N 3.051 111.909 108.800 0.097 0.000 2.389 44 G HA2 0.581 4.544 3.960 0.005 0.000 0.317 44 G HA3 0.581 4.544 3.960 0.005 0.000 0.317 44 G C -1.536 173.278 174.900 -0.143 0.000 1.137 44 G CA -0.357 44.829 45.100 0.142 0.000 0.870 44 G HN 0.576 nan 8.290 nan 0.000 0.496 45 W N 0.042 121.353 121.300 0.017 0.000 2.781 45 W HA 0.718 5.379 4.660 0.001 0.000 0.345 45 W C 0.355 176.834 176.519 -0.067 0.000 1.085 45 W CA -0.275 57.042 57.345 -0.046 0.000 1.198 45 W CB 2.836 32.221 29.460 -0.126 0.000 1.423 45 W HN 0.870 nan 8.180 nan 0.000 0.532 46 G N 0.635 109.540 108.800 0.176 0.000 2.623 46 G HA2 0.596 4.559 3.960 0.005 0.000 0.290 46 G HA3 0.596 4.559 3.960 0.005 0.000 0.290 46 G C -2.038 172.906 174.900 0.072 0.000 1.437 46 G CA -0.781 44.365 45.100 0.077 0.000 0.798 46 G HN 0.478 nan 8.290 nan 0.000 0.488 47 E N -1.164 119.059 120.200 0.038 0.000 2.375 47 E HA 0.643 4.996 4.350 0.005 0.000 0.280 47 E C -1.547 175.070 176.600 0.029 0.000 0.972 47 E CA -0.971 55.459 56.400 0.051 0.000 0.782 47 E CB 2.067 31.800 29.700 0.054 0.000 1.229 47 E HN 1.391 nan 8.360 nan 0.000 0.439 48 A N 4.165 127.007 122.820 0.035 0.000 2.442 48 A HA 0.600 4.922 4.320 0.005 0.000 0.284 48 A C -2.875 174.727 177.584 0.030 0.000 1.058 48 A CA -1.281 50.770 52.037 0.023 0.000 0.738 48 A CB 1.613 20.622 19.000 0.014 0.000 1.242 48 A HN 0.443 nan 8.150 nan 0.000 0.421 49 P HA 0.487 nan 4.420 nan 0.000 0.281 49 P C -2.930 174.388 177.300 0.029 0.000 1.264 49 P CA -1.839 61.278 63.100 0.028 0.000 0.824 49 P CB 0.630 32.340 31.700 0.017 0.000 1.092 50 P HA 0.140 nan 4.420 nan 0.000 0.281 50 P C -0.446 176.880 177.300 0.042 0.000 1.252 50 P CA 0.148 63.271 63.100 0.038 0.000 0.778 50 P CB 0.038 31.762 31.700 0.040 0.000 0.895 51 T N 0.086 114.668 114.554 0.047 0.000 3.418 51 T HA 0.289 4.641 4.350 0.005 0.000 0.315 51 T C 1.061 175.797 174.700 0.061 0.000 1.447 51 T CA -0.527 61.606 62.100 0.055 0.000 1.641 51 T CB -0.569 68.331 68.868 0.054 0.000 0.904 51 T HN 0.025 nan 8.240 nan 0.000 0.640 52 L N 1.629 122.885 121.223 0.054 0.000 2.127 52 L HA -0.072 4.271 4.340 0.005 0.000 0.211 52 L C 2.576 179.478 176.870 0.052 0.000 1.089 52 L CA 1.487 56.357 54.840 0.050 0.000 0.757 52 L CB -0.221 41.864 42.059 0.044 0.000 0.899 52 L HN 0.677 nan 8.230 nan 0.000 0.434 53 V N -4.582 115.364 119.914 0.055 0.000 3.647 53 V HA 0.169 4.292 4.120 0.005 0.000 0.279 53 V C 1.492 177.626 176.094 0.067 0.000 1.314 53 V CA 0.515 62.847 62.300 0.054 0.000 1.125 53 V CB -0.165 31.685 31.823 0.045 0.000 0.907 53 V HN 0.291 nan 8.190 nan 0.000 0.434 54 I N 1.151 121.773 120.570 0.086 0.000 3.393 54 I HA 0.059 4.232 4.170 0.005 0.000 0.250 54 I C 2.505 178.754 176.117 0.221 0.000 1.122 54 I CA 1.285 62.663 61.300 0.131 0.000 1.484 54 I CB -0.163 37.894 38.000 0.094 0.000 1.468 54 I HN 0.315 nan 8.210 nan 0.000 0.461 55 T N -1.935 112.735 114.554 0.192 0.000 3.044 55 T HA 0.278 4.630 4.350 0.005 0.000 0.255 55 T C 1.661 176.428 174.700 0.112 0.000 1.073 55 T CA 0.691 62.932 62.100 0.234 0.000 1.125 55 T CB 0.524 69.509 68.868 0.195 0.000 0.908 55 T HN 0.563 nan 8.240 nan 0.000 0.480 56 G N 1.498 110.345 108.800 0.078 0.000 2.195 56 G HA2 -0.191 3.772 3.960 0.005 0.000 0.246 56 G HA3 -0.191 3.772 3.960 0.005 0.000 0.246 56 G C -0.328 174.597 174.900 0.043 0.000 0.984 56 G CA 0.046 45.174 45.100 0.047 0.000 0.633 56 G HN 0.594 nan 8.290 nan 0.000 0.525 57 D N 1.424 121.855 120.400 0.052 0.000 2.308 57 D HA 0.515 5.158 4.640 0.005 0.000 0.251 57 D C 0.848 177.171 176.300 0.038 0.000 1.127 57 D CA 0.876 54.901 54.000 0.041 0.000 0.876 57 D CB 1.582 42.407 40.800 0.041 0.000 1.176 57 D HN 0.551 nan 8.370 nan 0.000 0.446 58 S N 1.460 117.179 115.700 0.031 0.000 2.704 58 S HA 0.317 4.789 4.470 0.005 0.000 0.305 58 S C 1.394 176.011 174.600 0.028 0.000 1.107 58 S CA -0.808 57.411 58.200 0.031 0.000 0.993 58 S CB 1.690 64.907 63.200 0.029 0.000 1.110 58 S HN 0.249 nan 8.310 nan 0.000 0.534 59 M N 1.061 120.679 119.600 0.029 0.000 2.080 59 M HA -0.110 4.373 4.480 0.005 0.000 0.260 59 M C 1.284 177.598 176.300 0.023 0.000 1.068 59 M CA 1.661 56.978 55.300 0.028 0.000 1.109 59 M CB -1.568 31.051 32.600 0.031 0.000 1.342 59 M HN 0.716 nan 8.290 nan 0.000 0.405 60 D N 0.508 120.921 120.400 0.022 0.000 2.117 60 D HA -0.108 4.535 4.640 0.005 0.000 0.197 60 D C 2.148 178.455 176.300 0.012 0.000 0.987 60 D CA 1.934 55.945 54.000 0.017 0.000 0.829 60 D CB -0.148 40.663 40.800 0.019 0.000 0.961 60 D HN 0.431 nan 8.370 nan 0.000 0.460 61 S N -0.037 115.672 115.700 0.015 0.000 2.387 61 S HA -0.066 4.407 4.470 0.005 0.000 0.226 61 S C 2.259 176.861 174.600 0.003 0.000 1.026 61 S CA 0.389 58.596 58.200 0.013 0.000 0.972 61 S CB -0.443 62.769 63.200 0.019 0.000 0.814 61 S HN 0.215 nan 8.310 nan 0.000 0.477 62 I N 1.766 122.338 120.570 0.004 0.000 2.163 62 I HA -0.130 4.042 4.170 0.005 0.000 0.240 62 I C 3.000 179.101 176.117 -0.028 0.000 1.081 62 I CA 1.660 62.955 61.300 -0.007 0.000 1.353 62 I CB -0.427 37.574 38.000 0.002 0.000 1.054 62 I HN 0.362 nan 8.210 nan 0.000 0.407 63 E N 0.177 120.371 120.200 -0.010 0.000 2.085 63 E HA -0.254 4.099 4.350 0.005 0.000 0.194 63 E C 2.296 178.893 176.600 -0.006 0.000 0.994 63 E CA 1.713 58.120 56.400 0.012 0.000 0.801 63 E CB -0.141 29.603 29.700 0.074 0.000 0.743 63 E HN 0.327 nan 8.360 nan 0.000 0.453 64 S N 0.116 115.781 115.700 -0.058 0.000 2.368 64 S HA -0.174 4.299 4.470 0.005 0.000 0.225 64 S C 2.068 176.587 174.600 -0.135 0.000 1.030 64 S CA 1.236 59.326 58.200 -0.184 0.000 0.999 64 S CB -0.118 63.028 63.200 -0.089 0.000 0.844 64 S HN 0.346 nan 8.310 nan 0.000 0.459 65 A N 1.284 124.075 122.820 -0.049 0.000 1.902 65 A HA 0.014 4.337 4.320 0.005 0.000 0.217 65 A C 2.130 179.685 177.584 -0.048 0.000 1.181 65 A CA 1.476 53.502 52.037 -0.018 0.000 0.623 65 A CB -0.757 18.234 19.000 -0.015 0.000 0.818 65 A HN 0.621 nan 8.150 nan 0.000 0.443 66 I N -1.296 119.206 120.570 -0.114 0.000 2.179 66 I HA -0.242 3.930 4.170 0.005 0.000 0.242 66 I C 2.495 178.473 176.117 -0.231 0.000 1.088 66 I CA 1.350 62.529 61.300 -0.202 0.000 1.357 66 I CB -0.443 37.375 38.000 -0.304 0.000 1.051 66 I HN 0.408 nan 8.210 nan 0.000 0.409 67 H N -0.859 118.156 119.070 -0.092 0.000 2.415 67 H HA -0.025 4.534 4.556 0.004 0.000 0.297 67 H C 2.197 177.541 175.328 0.027 0.000 1.048 67 H CA 1.146 57.148 56.048 -0.077 0.000 1.365 67 H CB -0.057 29.615 29.762 -0.151 0.000 1.421 67 H HN 0.378 nan 8.280 nan 0.000 0.533 68 H N -0.341 118.790 119.070 0.102 0.000 2.415 68 H HA 0.038 4.597 4.556 0.005 0.000 0.297 68 H C 2.216 177.559 175.328 0.024 0.000 1.048 68 H CA 0.850 56.930 56.048 0.054 0.000 1.365 68 H CB 0.250 30.037 29.762 0.040 0.000 1.421 68 H HN 0.092 nan 8.280 nan 0.000 0.533 69 V N -0.219 119.772 119.914 0.130 0.000 2.840 69 V HA 0.003 4.125 4.120 0.005 0.000 0.234 69 V C 2.497 178.606 176.094 0.025 0.000 1.159 69 V CA 0.349 62.687 62.300 0.063 0.000 1.194 69 V CB -0.291 31.558 31.823 0.044 0.000 0.971 69 V HN 0.112 nan 8.190 nan 0.000 0.494 70 L N 0.471 121.694 121.223 -0.000 0.000 2.072 70 L HA -0.084 4.259 4.340 0.005 0.000 0.205 70 L C 2.541 179.396 176.870 -0.025 0.000 1.079 70 L CA 1.786 56.613 54.840 -0.022 0.000 0.752 70 L CB -0.527 41.505 42.059 -0.045 0.000 0.906 70 L HN 0.341 nan 8.230 nan 0.000 0.436 71 K N 0.693 121.075 120.400 -0.031 0.000 2.002 71 K HA -0.154 4.169 4.320 0.005 0.000 0.209 71 K C -0.492 176.108 176.600 -0.001 0.000 1.048 71 K CA 1.504 57.775 56.287 -0.027 0.000 0.930 71 K CB -0.807 31.686 32.500 -0.012 0.000 0.714 71 K HN 0.122 nan 8.250 nan 0.000 0.438 72 P HA -0.111 nan 4.420 nan 0.000 0.219 72 P C 0.502 177.807 177.300 0.009 0.000 1.146 72 P CA 1.596 64.708 63.100 0.020 0.000 0.808 72 P CB 0.014 31.733 31.700 0.031 0.000 0.779 73 A N -1.421 121.402 122.820 0.006 0.000 2.178 73 A HA 0.053 4.376 4.320 0.005 0.000 0.211 73 A C 1.950 179.535 177.584 0.002 0.000 1.157 73 A CA 0.672 52.711 52.037 0.004 0.000 0.780 73 A CB -0.870 18.132 19.000 0.003 0.000 0.828 73 A HN 0.086 nan 8.150 nan 0.000 0.476 74 L N -0.498 120.721 121.223 -0.006 0.000 2.408 74 L HA 0.231 4.573 4.340 0.005 0.000 0.215 74 L C 0.468 177.330 176.870 -0.013 0.000 1.081 74 L CA 0.370 55.204 54.840 -0.010 0.000 0.840 74 L CB -0.568 41.475 42.059 -0.027 0.000 1.002 74 L HN 0.294 nan 8.230 nan 0.000 0.468 75 L N 0.150 121.363 121.223 -0.017 0.000 2.490 75 L HA 0.160 4.503 4.340 0.005 0.000 0.274 75 L C 1.400 178.268 176.870 -0.004 0.000 1.201 75 L CA 0.855 55.683 54.840 -0.019 0.000 0.869 75 L CB 0.362 42.411 42.059 -0.016 0.000 1.123 75 L HN 0.427 nan 8.230 nan 0.000 0.484 76 G N 1.700 110.500 108.800 0.000 0.000 2.241 76 G HA2 -0.220 3.743 3.960 0.005 0.000 0.244 76 G HA3 -0.220 3.743 3.960 0.005 0.000 0.244 76 G C 0.307 175.223 174.900 0.026 0.000 0.998 76 G CA -0.381 44.727 45.100 0.012 0.000 0.621 76 G HN 0.467 nan 8.290 nan 0.000 0.519 77 K N 1.297 121.715 120.400 0.030 0.000 2.218 77 K HA 0.602 4.925 4.320 0.005 0.000 0.276 77 K C 0.063 176.707 176.600 0.073 0.000 1.022 77 K CA -0.091 56.223 56.287 0.045 0.000 0.946 77 K CB 1.497 34.022 32.500 0.041 0.000 1.000 77 K HN 0.168 nan 8.250 nan 0.000 0.468 78 S N 2.007 117.751 115.700 0.072 0.000 2.565 78 S HA 0.304 4.777 4.470 0.005 0.000 0.290 78 S C 1.491 176.154 174.600 0.104 0.000 1.150 78 S CA -0.693 57.559 58.200 0.088 0.000 1.058 78 S CB 0.746 63.987 63.200 0.068 0.000 1.032 78 S HN 0.433 nan 8.310 nan 0.000 0.510 79 L N 1.867 123.157 121.223 0.112 0.000 2.622 79 L HA -0.024 4.318 4.340 0.005 0.000 0.233 79 L C 2.345 179.332 176.870 0.195 0.000 1.156 79 L CA 0.365 55.286 54.840 0.135 0.000 0.866 79 L CB -0.873 41.246 42.059 0.101 0.000 0.980 79 L HN 0.810 nan 8.230 nan 0.000 0.448 80 A N 0.702 123.611 122.820 0.148 0.000 1.883 80 A HA -0.095 4.228 4.320 0.005 0.000 0.217 80 A C 1.725 179.419 177.584 0.182 0.000 1.186 80 A CA 1.648 53.779 52.037 0.156 0.000 0.624 80 A CB -0.740 18.316 19.000 0.093 0.000 0.822 80 A HN 0.415 nan 8.150 nan 0.000 0.444 81 G N -1.091 107.786 108.800 0.128 0.000 4.232 81 G HA2 0.402 4.365 3.960 0.005 0.000 0.304 81 G HA3 0.402 4.365 3.960 0.005 0.000 0.304 81 G C 0.364 175.300 174.900 0.059 0.000 1.295 81 G CA 0.325 45.466 45.100 0.067 0.000 1.398 81 G HN 0.666 nan 8.290 nan 0.000 0.571 82 Y N -0.613 119.641 120.300 -0.078 0.000 2.517 82 Y HA 0.203 4.757 4.550 0.006 0.000 0.281 82 Y C 1.951 177.753 175.900 -0.162 0.000 1.125 82 Y CA 0.551 58.556 58.100 -0.159 0.000 1.283 82 Y CB 0.268 38.540 38.460 -0.314 0.000 1.042 82 Y HN 0.391 nan 8.280 nan 0.000 0.547 83 E N 1.853 121.673 120.200 -0.633 0.000 2.058 83 E HA -0.217 4.136 4.350 0.005 0.000 0.194 83 E C 2.358 178.853 176.600 -0.175 0.000 0.997 83 E CA 1.899 58.036 56.400 -0.439 0.000 0.801 83 E CB -0.425 29.045 29.700 -0.383 0.000 0.746 83 E HN 0.525 nan 8.360 nan 0.000 0.450 84 A N 0.546 123.297 122.820 -0.114 0.000 1.908 84 A HA -0.193 4.130 4.320 0.005 0.000 0.218 84 A C 2.300 179.900 177.584 0.026 0.000 1.181 84 A CA 1.753 53.778 52.037 -0.020 0.000 0.627 84 A CB -0.791 18.199 19.000 -0.017 0.000 0.818 84 A HN 0.390 nan 8.150 nan 0.000 0.445 85 I N -0.477 120.098 120.570 0.008 0.000 2.142 85 I HA -0.276 3.897 4.170 0.005 0.000 0.240 85 I C 2.402 178.537 176.117 0.030 0.000 1.078 85 I CA 1.317 62.631 61.300 0.024 0.000 1.343 85 I CB -0.373 37.647 38.000 0.033 0.000 1.046 85 I HN 0.286 nan 8.210 nan 0.000 0.405 86 L N -0.417 120.815 121.223 0.014 0.000 2.079 86 L HA -0.294 4.048 4.340 0.005 0.000 0.210 86 L C 2.691 179.629 176.870 0.114 0.000 1.081 86 L CA 1.501 56.364 54.840 0.038 0.000 0.752 86 L CB -0.915 41.142 42.059 -0.003 0.000 0.896 86 L HN 0.387 nan 8.230 nan 0.000 0.433 87 H N -0.193 118.882 119.070 0.009 0.000 2.353 87 H HA -0.198 4.361 4.556 0.004 0.000 0.300 87 H C 1.793 177.200 175.328 0.131 0.000 1.090 87 H CA 1.746 57.840 56.048 0.078 0.000 1.327 87 H CB 0.326 30.064 29.762 -0.041 0.000 1.383 87 H HN 0.312 nan 8.280 nan 0.000 0.508 88 D N 0.427 120.851 120.400 0.040 0.000 2.104 88 D HA -0.142 4.500 4.640 0.005 0.000 0.194 88 D C 2.389 178.681 176.300 -0.014 0.000 0.994 88 D CA 1.002 54.993 54.000 -0.015 0.000 0.830 88 D CB -0.267 40.538 40.800 0.009 0.000 0.959 88 D HN 0.393 nan 8.370 nan 0.000 0.452 89 I N 0.465 121.039 120.570 0.006 0.000 2.208 89 I HA -0.290 3.883 4.170 0.005 0.000 0.245 89 I C 2.268 178.365 176.117 -0.034 0.000 1.097 89 I CA 1.051 62.347 61.300 -0.006 0.000 1.363 89 I CB -0.102 37.903 38.000 0.009 0.000 1.051 89 I HN 0.060 nan 8.210 nan 0.000 0.413 90 Q N -0.515 119.260 119.800 -0.043 0.000 2.137 90 Q HA -0.073 4.270 4.340 0.005 0.000 0.198 90 Q C 1.764 177.576 176.000 -0.314 0.000 0.960 90 Q CA 1.341 57.044 55.803 -0.166 0.000 0.847 90 Q CB -0.187 28.442 28.738 -0.182 0.000 0.915 90 Q HN 0.661 nan 8.270 nan 0.000 0.448 91 H N -0.789 118.166 119.070 -0.192 0.000 2.652 91 H HA 0.233 4.791 4.556 0.005 0.000 0.274 91 H C 1.628 176.869 175.328 -0.145 0.000 1.021 91 H CA -0.065 55.854 56.048 -0.214 0.000 1.187 91 H CB 0.895 30.401 29.762 -0.426 0.000 1.505 91 H HN 0.092 nan 8.280 nan 0.000 0.530 92 L N 1.242 122.449 121.223 -0.026 0.000 2.492 92 L HA 0.109 4.452 4.340 0.005 0.000 0.223 92 L C 0.391 177.250 176.870 -0.018 0.000 1.132 92 L CA 0.517 55.346 54.840 -0.018 0.000 0.850 92 L CB 0.313 42.363 42.059 -0.015 0.000 0.966 92 L HN 0.132 nan 8.230 nan 0.000 0.454 93 L N -5.260 115.943 121.223 -0.033 0.000 2.545 93 L HA 0.486 4.829 4.340 0.005 0.000 0.258 93 L C -0.494 176.345 176.870 -0.051 0.000 0.942 93 L CA -0.643 54.180 54.840 -0.029 0.000 0.855 93 L CB 1.717 43.767 42.059 -0.015 0.000 1.374 93 L HN -0.411 nan 8.230 nan 0.000 0.411 94 T N 1.362 115.890 114.554 -0.044 0.000 2.868 94 T HA 0.580 4.933 4.350 0.005 0.000 0.292 94 T C 0.866 175.540 174.700 -0.044 0.000 1.028 94 T CA 1.378 63.445 62.100 -0.055 0.000 1.059 94 T CB 0.803 69.644 68.868 -0.045 0.000 0.991 94 T HN 1.532 nan 8.240 nan 0.000 0.531 95 G N 3.535 112.305 108.800 -0.050 0.000 2.582 95 G HA2 -0.328 3.634 3.960 0.005 0.000 0.288 95 G HA3 -0.328 3.634 3.960 0.005 0.000 0.288 95 G C 0.195 175.087 174.900 -0.013 0.000 1.247 95 G CA 0.286 45.367 45.100 -0.033 0.000 0.972 95 G HN 1.192 nan 8.290 nan 0.000 0.557 96 N N -0.922 117.779 118.700 0.002 0.000 2.716 96 N HA -0.211 4.532 4.740 0.005 0.000 0.250 96 N C 1.563 177.083 175.510 0.017 0.000 1.033 96 N CA 1.002 54.058 53.050 0.011 0.000 0.727 96 N CB -0.371 38.116 38.487 -0.000 0.000 0.950 96 N HN 0.489 nan 8.380 nan 0.000 0.541 97 M N -0.474 119.152 119.600 0.044 0.000 2.159 97 M HA -0.081 4.402 4.480 0.005 0.000 0.263 97 M C 2.175 178.495 176.300 0.034 0.000 1.063 97 M CA 1.373 56.706 55.300 0.054 0.000 1.110 97 M CB -0.993 31.689 32.600 0.137 0.000 1.374 97 M HN 0.127 nan 8.290 nan 0.000 0.411 98 S N 1.158 116.882 115.700 0.039 0.000 2.383 98 S HA -0.076 4.397 4.470 0.005 0.000 0.229 98 S C 2.132 176.735 174.600 0.006 0.000 1.030 98 S CA 1.366 59.578 58.200 0.019 0.000 1.002 98 S CB -0.422 62.794 63.200 0.025 0.000 0.829 98 S HN 0.587 nan 8.310 nan 0.000 0.467 99 A N 1.805 124.626 122.820 0.002 0.000 1.929 99 A HA -0.055 4.268 4.320 0.005 0.000 0.216 99 A C 2.026 179.599 177.584 -0.018 0.000 1.176 99 A CA 1.232 53.261 52.037 -0.015 0.000 0.628 99 A CB -0.372 18.615 19.000 -0.021 0.000 0.816 99 A HN 0.463 nan 8.150 nan 0.000 0.444 100 K N 0.030 120.423 120.400 -0.011 0.000 2.097 100 K HA -0.048 4.275 4.320 0.005 0.000 0.206 100 K C 2.207 178.807 176.600 0.001 0.000 1.049 100 K CA 1.151 57.432 56.287 -0.009 0.000 0.933 100 K CB -0.302 32.190 32.500 -0.012 0.000 0.717 100 K HN 0.433 nan 8.250 nan 0.000 0.442 101 A N 1.541 124.360 122.820 -0.002 0.000 1.897 101 A HA -0.026 4.297 4.320 0.005 0.000 0.215 101 A C 2.405 179.991 177.584 0.004 0.000 1.181 101 A CA 1.550 53.584 52.037 -0.004 0.000 0.620 101 A CB -0.665 18.325 19.000 -0.017 0.000 0.821 101 A HN 0.299 nan 8.150 nan 0.000 0.443 102 A N -0.461 122.360 122.820 0.001 0.000 1.902 102 A HA -0.031 4.292 4.320 0.005 0.000 0.217 102 A C 2.209 179.798 177.584 0.007 0.000 1.181 102 A CA 1.872 53.912 52.037 0.004 0.000 0.623 102 A CB -0.928 18.070 19.000 -0.003 0.000 0.818 102 A HN 0.392 nan 8.150 nan 0.000 0.443 103 V N -0.016 119.896 119.914 -0.004 0.000 2.427 103 V HA -0.223 3.900 4.120 0.005 0.000 0.248 103 V C 2.426 178.544 176.094 0.040 0.000 1.051 103 V CA 2.096 64.393 62.300 -0.005 0.000 1.048 103 V CB -0.701 31.107 31.823 -0.025 0.000 0.666 103 V HN 0.594 nan 8.190 nan 0.000 0.456 104 E N -0.442 119.798 120.200 0.066 0.000 2.106 104 E HA -0.180 4.173 4.350 0.005 0.000 0.192 104 E C 2.286 179.021 176.600 0.225 0.000 0.984 104 E CA 1.269 57.759 56.400 0.150 0.000 0.806 104 E CB -0.159 29.637 29.700 0.159 0.000 0.750 104 E HN 0.547 nan 8.360 nan 0.000 0.458 105 M N 0.360 120.037 119.600 0.129 0.000 2.073 105 M HA -0.225 4.257 4.480 0.005 0.000 0.258 105 M C 2.463 178.855 176.300 0.153 0.000 1.070 105 M CA 1.865 57.233 55.300 0.114 0.000 1.103 105 M CB -0.344 32.284 32.600 0.046 0.000 1.321 105 M HN 0.088 nan 8.290 nan 0.000 0.405 106 A N -0.477 122.416 122.820 0.121 0.000 2.066 106 A HA -0.062 4.261 4.320 0.005 0.000 0.218 106 A C 2.044 179.748 177.584 0.201 0.000 1.157 106 A CA 0.969 53.083 52.037 0.128 0.000 0.670 106 A CB -0.552 18.466 19.000 0.029 0.000 0.804 106 A HN 0.421 nan 8.150 nan 0.000 0.453 107 L N -1.941 119.385 121.223 0.171 0.000 2.044 107 L HA -0.029 4.314 4.340 0.005 0.000 0.205 107 L C 2.277 179.198 176.870 0.085 0.000 1.075 107 L CA 1.739 56.667 54.840 0.147 0.000 0.747 107 L CB -0.539 41.538 42.059 0.031 0.000 0.903 107 L HN 0.458 nan 8.230 nan 0.000 0.435 108 Y N -0.521 119.831 120.300 0.087 0.000 2.293 108 Y HA -0.254 4.299 4.550 0.004 0.000 0.291 108 Y C 2.459 178.445 175.900 0.144 0.000 1.137 108 Y CA 1.608 59.785 58.100 0.128 0.000 1.202 108 Y CB -0.307 38.213 38.460 0.100 0.000 0.990 108 Y HN 0.308 nan 8.280 nan 0.000 0.537 109 D N -0.438 120.105 120.400 0.239 0.000 2.106 109 D HA -0.180 4.463 4.640 0.005 0.000 0.191 109 D C 2.433 178.776 176.300 0.072 0.000 0.997 109 D CA 1.737 55.822 54.000 0.143 0.000 0.834 109 D CB -0.695 40.204 40.800 0.166 0.000 0.956 109 D HN 0.339 nan 8.370 nan 0.000 0.448 110 G N -0.558 108.258 108.800 0.026 0.000 2.446 110 G HA2 -0.296 3.667 3.960 0.005 0.000 0.217 110 G HA3 -0.296 3.667 3.960 0.005 0.000 0.217 110 G C 1.571 176.316 174.900 -0.259 0.000 1.168 110 G CA 0.865 45.747 45.100 -0.363 0.000 0.771 110 G HN 0.386 nan 8.290 nan 0.000 0.551 111 W N 1.823 122.937 121.300 -0.310 0.000 2.333 111 W HA 0.014 4.678 4.660 0.007 0.000 0.316 111 W C 2.782 179.175 176.519 -0.210 0.000 1.215 111 W CA 2.262 59.415 57.345 -0.320 0.000 1.278 111 W CB -0.449 28.744 29.460 -0.445 0.000 1.154 111 W HN 0.250 nan 8.180 nan 0.000 0.486 112 A N -0.304 122.454 122.820 -0.102 0.000 1.972 112 A HA -0.228 4.095 4.320 0.005 0.000 0.219 112 A C 1.883 179.349 177.584 -0.197 0.000 1.169 112 A CA 1.808 53.713 52.037 -0.220 0.000 0.635 112 A CB -0.724 18.269 19.000 -0.011 0.000 0.810 112 A HN 0.560 nan 8.150 nan 0.000 0.446 113 Q N -1.398 118.315 119.800 -0.144 0.000 2.172 113 Q HA -0.062 4.281 4.340 0.005 0.000 0.200 113 Q C 2.115 178.013 176.000 -0.169 0.000 0.964 113 Q CA 1.312 57.039 55.803 -0.127 0.000 0.855 113 Q CB -0.209 28.470 28.738 -0.098 0.000 0.918 113 Q HN 0.799 nan 8.270 nan 0.000 0.444 114 M N -0.430 119.031 119.600 -0.232 0.000 2.213 114 M HA -0.162 4.321 4.480 0.005 0.000 0.263 114 M C 1.148 177.310 176.300 -0.231 0.000 1.062 114 M CA 1.254 56.419 55.300 -0.225 0.000 1.105 114 M CB 0.142 32.595 32.600 -0.244 0.000 1.385 114 M HN 0.256 nan 8.290 nan 0.000 0.417 115 C N 0.647 119.762 119.300 -0.307 0.000 2.906 115 C HA 0.371 4.834 4.460 0.005 0.000 0.274 115 C C 1.433 176.299 174.990 -0.208 0.000 1.257 115 C CA 0.116 58.958 59.018 -0.294 0.000 1.695 115 C CB -1.123 26.346 27.740 -0.451 0.000 1.958 115 C HN 0.824 nan 8.230 nan 0.000 0.619 116 G N 1.484 110.183 108.800 -0.168 0.000 2.295 116 G HA2 -0.242 3.720 3.960 0.005 0.000 0.287 116 G HA3 -0.242 3.720 3.960 0.005 0.000 0.287 116 G C -0.395 174.438 174.900 -0.111 0.000 1.055 116 G CA 0.274 45.305 45.100 -0.114 0.000 0.922 116 G HN 0.548 nan 8.290 nan 0.000 0.503 117 L N -0.838 120.307 121.223 -0.130 0.000 2.388 117 L HA 0.551 4.894 4.340 0.005 0.000 0.264 117 L C -2.262 174.574 176.870 -0.057 0.000 0.998 117 L CA -2.808 51.963 54.840 -0.116 0.000 0.817 117 L CB 2.422 44.380 42.059 -0.168 0.000 1.338 117 L HN -0.187 nan 8.230 nan 0.000 0.414 118 P HA -0.048 nan 4.420 nan 0.000 0.264 118 P C 0.516 177.915 177.300 0.165 0.000 1.183 118 P CA -0.183 63.004 63.100 0.146 0.000 0.763 118 P CB 0.583 32.392 31.700 0.182 0.000 0.807 119 L N 5.393 126.829 121.223 0.355 0.000 2.051 119 L HA -0.233 4.110 4.340 0.005 0.000 0.214 119 L C 2.217 179.316 176.870 0.381 0.000 1.076 119 L CA 1.943 56.986 54.840 0.338 0.000 0.758 119 L CB -1.717 40.481 42.059 0.232 0.000 0.890 119 L HN 0.510 nan 8.230 nan 0.000 0.433 120 Y N -1.085 119.425 120.300 0.350 0.000 2.224 120 Y HA -0.217 4.335 4.550 0.004 0.000 0.289 120 Y C 2.303 178.252 175.900 0.082 0.000 1.146 120 Y CA 1.561 59.730 58.100 0.116 0.000 1.182 120 Y CB -0.950 37.435 38.460 -0.124 0.000 0.983 120 Y HN 0.326 nan 8.280 nan 0.000 0.524 121 Q N -0.288 119.149 119.800 -0.605 0.000 2.172 121 Q HA -0.113 4.230 4.340 0.005 0.000 0.200 121 Q C 2.270 178.168 176.000 -0.170 0.000 0.964 121 Q CA 1.460 56.966 55.803 -0.496 0.000 0.855 121 Q CB -0.140 28.238 28.738 -0.598 0.000 0.918 121 Q HN 0.558 nan 8.270 nan 0.000 0.444 122 M N 0.365 119.910 119.600 -0.091 0.000 2.149 122 M HA -0.144 4.339 4.480 0.005 0.000 0.261 122 M C 1.359 177.748 176.300 0.149 0.000 1.064 122 M CA 1.626 56.907 55.300 -0.032 0.000 1.102 122 M CB 0.097 32.676 32.600 -0.036 0.000 1.369 122 M HN 0.130 nan 8.290 nan 0.000 0.408 123 L N -1.892 119.457 121.223 0.210 0.000 2.592 123 L HA 0.284 4.627 4.340 0.005 0.000 0.227 123 L C 1.399 178.377 176.870 0.180 0.000 1.127 123 L CA 0.429 55.430 54.840 0.267 0.000 0.884 123 L CB -0.229 42.015 42.059 0.309 0.000 1.065 123 L HN 0.633 nan 8.230 nan 0.000 0.457 124 G N -1.440 107.426 108.800 0.110 0.000 2.901 124 G HA2 -0.119 3.844 3.960 0.005 0.000 0.194 124 G HA3 -0.119 3.844 3.960 0.005 0.000 0.194 124 G C 0.856 175.802 174.900 0.077 0.000 1.020 124 G CA -0.212 44.947 45.100 0.098 0.000 0.787 124 G HN 0.320 nan 8.290 nan 0.000 0.477 125 G N -0.282 108.555 108.800 0.062 0.000 2.295 125 G HA2 -0.278 3.685 3.960 0.005 0.000 0.287 125 G HA3 -0.278 3.685 3.960 0.005 0.000 0.287 125 G C 0.665 175.659 174.900 0.158 0.000 1.055 125 G CA 1.098 46.208 45.100 0.016 0.000 0.922 125 G HN 1.455 nan 8.290 nan 0.000 0.503 126 Y N 0.663 121.025 120.300 0.103 0.000 2.242 126 Y HA 0.092 4.645 4.550 0.005 0.000 0.291 126 Y C 1.729 177.671 175.900 0.069 0.000 1.137 126 Y CA 1.987 60.127 58.100 0.067 0.000 1.181 126 Y CB 0.269 38.758 38.460 0.049 0.000 0.989 126 Y HN 0.677 nan 8.280 nan 0.000 0.527 127 R N -1.015 119.561 120.500 0.127 0.000 2.771 127 R HA 0.304 4.647 4.340 0.005 0.000 0.274 127 R C -0.650 175.624 176.300 -0.043 0.000 0.987 127 R CA -0.451 55.640 56.100 -0.015 0.000 0.908 127 R CB 1.228 31.531 30.300 0.006 0.000 1.213 127 R HN -0.061 nan 8.270 nan 0.000 0.468 128 D N 0.637 120.972 120.400 -0.108 0.000 2.355 128 D HA 0.002 4.645 4.640 0.005 0.000 0.206 128 D C 0.342 176.458 176.300 -0.305 0.000 1.010 128 D CA 1.207 55.079 54.000 -0.213 0.000 0.875 128 D CB 0.754 41.501 40.800 -0.090 0.000 0.966 128 D HN 0.726 nan 8.370 nan 0.000 0.512 129 T N -1.002 113.406 114.554 -0.243 0.000 2.883 129 T HA 0.668 5.021 4.350 0.005 0.000 0.296 129 T C -0.699 173.819 174.700 -0.304 0.000 1.117 129 T CA -0.904 61.038 62.100 -0.263 0.000 1.006 129 T CB 2.359 71.114 68.868 -0.189 0.000 1.191 129 T HN 0.020 nan 8.240 nan 0.000 0.508 130 L N -2.075 118.924 121.223 -0.373 0.000 2.720 130 L HA 0.823 5.166 4.340 0.005 0.000 0.261 130 L C -1.099 175.547 176.870 -0.373 0.000 1.046 130 L CA -1.060 53.434 54.840 -0.576 0.000 0.886 130 L CB 1.976 43.274 42.059 -1.268 0.000 1.493 130 L HN 0.921 nan 8.230 nan 0.000 0.407 131 E N 0.627 120.671 120.200 -0.259 0.000 2.155 131 E HA 0.395 4.748 4.350 0.005 0.000 0.264 131 E C -1.160 175.511 176.600 0.119 0.000 0.886 131 E CA -0.509 55.877 56.400 -0.024 0.000 0.752 131 E CB 1.574 31.296 29.700 0.037 0.000 1.133 131 E HN 0.809 nan 8.360 nan 0.000 0.414 132 T N 3.274 117.920 114.554 0.153 0.000 2.910 132 T HA 0.129 4.482 4.350 0.005 0.000 0.293 132 T C -0.179 174.698 174.700 0.294 0.000 1.015 132 T CA -0.629 61.608 62.100 0.230 0.000 1.094 132 T CB 0.652 69.725 68.868 0.342 0.000 0.968 132 T HN 0.602 nan 8.240 nan 0.000 0.521 133 D N 2.012 122.535 120.400 0.205 0.000 2.433 133 D HA 0.246 4.889 4.640 0.005 0.000 0.255 133 D C -0.955 175.456 176.300 0.184 0.000 1.226 133 D CA -0.294 53.844 54.000 0.230 0.000 1.015 133 D CB 0.249 41.115 40.800 0.109 0.000 1.091 133 D HN 0.591 nan 8.370 nan 0.000 0.527 134 Y N -1.540 118.746 120.300 -0.023 0.000 2.446 134 Y HA 0.392 4.944 4.550 0.005 0.000 0.345 134 Y C -0.433 175.344 175.900 -0.204 0.000 0.984 134 Y CA -0.794 57.094 58.100 -0.354 0.000 1.058 134 Y CB 2.353 40.270 38.460 -0.904 0.000 1.220 134 Y HN 0.298 nan 8.280 nan 0.000 0.455 135 T N 4.737 119.235 114.554 -0.093 0.000 2.767 135 T HA 0.361 4.714 4.350 0.005 0.000 0.288 135 T C -0.869 173.966 174.700 0.225 0.000 0.963 135 T CA -0.482 61.664 62.100 0.077 0.000 1.019 135 T CB 0.614 69.543 68.868 0.102 0.000 0.923 135 T HN 0.335 nan 8.240 nan 0.000 0.468 136 V N 4.263 124.319 119.914 0.237 0.000 2.364 136 V HA 0.240 4.363 4.120 0.005 0.000 0.272 136 V C 0.600 176.764 176.094 0.118 0.000 1.036 136 V CA -0.595 61.870 62.300 0.274 0.000 0.880 136 V CB 1.141 33.093 31.823 0.215 0.000 0.991 136 V HN 0.959 nan 8.190 nan 0.000 0.460 137 S N 3.630 119.386 115.700 0.092 0.000 2.576 137 S HA 0.236 4.709 4.470 0.005 0.000 0.276 137 S C 0.256 174.821 174.600 -0.058 0.000 1.339 137 S CA -0.674 57.489 58.200 -0.062 0.000 1.039 137 S CB 1.245 64.399 63.200 -0.076 0.000 0.902 137 S HN 0.700 nan 8.310 nan 0.000 0.516 138 V N 2.957 122.805 119.914 -0.110 0.000 2.475 138 V HA 0.236 4.358 4.120 0.005 0.000 0.292 138 V C 0.494 176.557 176.094 -0.051 0.000 1.003 138 V CA -0.029 62.228 62.300 -0.072 0.000 1.120 138 V CB -0.911 30.861 31.823 -0.086 0.000 0.937 138 V HN 0.756 nan 8.190 nan 0.000 0.476 139 N N 1.895 120.582 118.700 -0.022 0.000 3.439 139 N HA 0.374 5.116 4.740 0.005 0.000 0.313 139 N C -0.443 175.065 175.510 -0.002 0.000 1.598 139 N CA -0.126 52.917 53.050 -0.012 0.000 0.830 139 N CB 1.963 40.445 38.487 -0.008 0.000 1.849 139 N HN 0.865 nan 8.380 nan 0.000 0.598 140 S N 0.449 116.149 115.700 0.000 0.000 2.579 140 S HA 0.196 4.668 4.470 0.005 0.000 0.275 140 S C -1.813 172.789 174.600 0.002 0.000 1.345 140 S CA -0.522 57.680 58.200 0.004 0.000 1.031 140 S CB 1.169 64.371 63.200 0.003 0.000 0.892 140 S HN 0.286 nan 8.310 nan 0.000 0.529 141 P HA -0.161 nan 4.420 nan 0.000 0.217 141 P C 1.376 178.674 177.300 -0.002 0.000 1.151 141 P CA 1.447 64.550 63.100 0.006 0.000 0.849 141 P CB 0.077 31.782 31.700 0.009 0.000 0.787 142 E N -0.387 119.810 120.200 -0.006 0.000 2.072 142 E HA -0.184 4.169 4.350 0.005 0.000 0.190 142 E C 2.053 178.639 176.600 -0.023 0.000 0.982 142 E CA 1.184 57.576 56.400 -0.013 0.000 0.803 142 E CB -0.637 29.057 29.700 -0.011 0.000 0.755 142 E HN 0.253 nan 8.360 nan 0.000 0.453 143 E N -0.530 119.658 120.200 -0.019 0.000 2.077 143 E HA -0.202 4.151 4.350 0.005 0.000 0.193 143 E C 1.975 178.550 176.600 -0.040 0.000 0.989 143 E CA 1.374 57.757 56.400 -0.028 0.000 0.800 143 E CB -0.064 29.627 29.700 -0.015 0.000 0.746 143 E HN 0.294 nan 8.360 nan 0.000 0.452 144 M N 0.016 119.601 119.600 -0.024 0.000 2.132 144 M HA -0.097 4.386 4.480 0.005 0.000 0.263 144 M C 2.481 178.758 176.300 -0.039 0.000 1.065 144 M CA 1.369 56.658 55.300 -0.019 0.000 1.122 144 M CB -0.153 32.449 32.600 0.004 0.000 1.365 144 M HN 0.211 nan 8.290 nan 0.000 0.411 145 A N 0.432 123.231 122.820 -0.034 0.000 1.933 145 A HA -0.034 4.289 4.320 0.005 0.000 0.218 145 A C 2.340 179.878 177.584 -0.077 0.000 1.175 145 A CA 1.885 53.898 52.037 -0.039 0.000 0.628 145 A CB -0.807 18.178 19.000 -0.024 0.000 0.814 145 A HN 0.500 nan 8.150 nan 0.000 0.444 146 A N -0.299 122.467 122.820 -0.091 0.000 1.968 146 A HA -0.093 4.230 4.320 0.005 0.000 0.217 146 A C 1.729 179.176 177.584 -0.227 0.000 1.169 146 A CA 1.704 53.667 52.037 -0.124 0.000 0.638 146 A CB -0.430 18.513 19.000 -0.094 0.000 0.812 146 A HN 0.421 nan 8.150 nan 0.000 0.446 147 D N 0.170 120.405 120.400 -0.276 0.000 2.144 147 D HA -0.005 4.638 4.640 0.005 0.000 0.200 147 D C 2.232 178.044 176.300 -0.814 0.000 0.978 147 D CA 1.423 55.074 54.000 -0.582 0.000 0.833 147 D CB -0.329 40.254 40.800 -0.361 0.000 0.961 147 D HN 0.398 nan 8.370 nan 0.000 0.470 148 A N 0.754 123.374 122.820 -0.332 0.000 1.873 148 A HA -0.199 4.124 4.320 0.005 0.000 0.215 148 A C 2.119 179.628 177.584 -0.125 0.000 1.186 148 A CA 1.710 53.666 52.037 -0.136 0.000 0.616 148 A CB -0.647 18.343 19.000 -0.017 0.000 0.823 148 A HN 0.242 nan 8.150 nan 0.000 0.442 149 E N -0.253 119.869 120.200 -0.131 0.000 2.118 149 E HA -0.268 4.085 4.350 0.005 0.000 0.195 149 E C 1.923 178.450 176.600 -0.122 0.000 0.992 149 E CA 1.391 57.736 56.400 -0.091 0.000 0.804 149 E CB -0.153 29.499 29.700 -0.079 0.000 0.741 149 E HN 0.609 nan 8.360 nan 0.000 0.458 150 N N -0.403 118.145 118.700 -0.254 0.000 2.188 150 N HA -0.157 4.586 4.740 0.005 0.000 0.184 150 N C 1.375 176.783 175.510 -0.170 0.000 1.018 150 N CA 1.448 54.344 53.050 -0.257 0.000 0.858 150 N CB -0.218 38.035 38.487 -0.388 0.000 0.989 150 N HN 0.361 nan 8.380 nan 0.000 0.426 151 Y N -0.464 119.735 120.300 -0.168 0.000 2.243 151 Y HA -0.037 4.516 4.550 0.005 0.000 0.293 151 Y C 2.106 178.022 175.900 0.028 0.000 1.124 151 Y CA 0.103 58.052 58.100 -0.253 0.000 1.159 151 Y CB -0.174 38.018 38.460 -0.446 0.000 1.008 151 Y HN 0.061 nan 8.280 nan 0.000 0.527 152 L N 1.168 122.500 121.223 0.182 0.000 2.042 152 L HA -0.228 4.115 4.340 0.005 0.000 0.210 152 L C 2.010 178.957 176.870 0.129 0.000 1.076 152 L CA 1.863 56.803 54.840 0.167 0.000 0.749 152 L CB -0.533 41.584 42.059 0.096 0.000 0.893 152 L HN 0.010 nan 8.230 nan 0.000 0.432 153 K N -0.941 119.508 120.400 0.081 0.000 2.147 153 K HA -0.155 4.167 4.320 0.005 0.000 0.205 153 K C 2.078 178.731 176.600 0.089 0.000 1.049 153 K CA 1.544 57.866 56.287 0.058 0.000 0.936 153 K CB -0.087 32.425 32.500 0.020 0.000 0.722 153 K HN 0.520 nan 8.250 nan 0.000 0.446 154 Q N -1.112 118.778 119.800 0.150 0.000 2.436 154 Q HA -0.014 4.329 4.340 0.005 0.000 0.209 154 Q C 0.536 176.660 176.000 0.206 0.000 0.965 154 Q CA 0.817 56.744 55.803 0.206 0.000 0.910 154 Q CB 0.566 29.468 28.738 0.274 0.000 0.980 154 Q HN 0.527 nan 8.270 nan 0.000 0.491 155 G N 0.006 108.912 108.800 0.177 0.000 2.145 155 G HA2 -0.182 3.781 3.960 0.005 0.000 0.145 155 G HA3 -0.182 3.781 3.960 0.005 0.000 0.145 155 G C -0.553 174.271 174.900 -0.126 0.000 1.017 155 G CA -0.762 44.332 45.100 -0.009 0.000 0.682 155 G HN 0.167 nan 8.290 nan 0.000 0.504 156 F N 1.333 121.329 119.950 0.076 0.000 2.332 156 F HA 0.472 5.002 4.527 0.004 0.000 0.368 156 F C 1.390 177.246 175.800 0.092 0.000 1.110 156 F CA -0.658 57.404 58.000 0.103 0.000 1.087 156 F CB 1.699 40.786 39.000 0.145 0.000 1.235 156 F HN 0.010 nan 8.300 nan 0.000 0.470 157 Q N 1.185 121.089 119.800 0.174 0.000 2.425 157 Q HA 0.103 4.446 4.340 0.005 0.000 0.204 157 Q C -0.022 176.063 176.000 0.141 0.000 0.933 157 Q CA 0.526 56.406 55.803 0.129 0.000 0.939 157 Q CB 0.535 29.316 28.738 0.071 0.000 1.044 157 Q HN 0.489 nan 8.270 nan 0.000 0.513 158 T N 1.547 116.215 114.554 0.189 0.000 2.815 158 T HA 0.554 4.907 4.350 0.005 0.000 0.289 158 T C -0.460 174.357 174.700 0.194 0.000 1.000 158 T CA -0.319 61.877 62.100 0.161 0.000 0.958 158 T CB 0.941 69.892 68.868 0.139 0.000 0.944 158 T HN -0.008 nan 8.240 nan 0.000 0.442 159 L N 2.921 124.236 121.223 0.152 0.000 2.346 159 L HA 0.607 4.950 4.340 0.005 0.000 0.276 159 L C 0.023 176.957 176.870 0.107 0.000 1.006 159 L CA -1.062 53.871 54.840 0.156 0.000 0.817 159 L CB 2.213 44.373 42.059 0.168 0.000 1.272 159 L HN 0.393 nan 8.230 nan 0.000 0.421 160 K N 3.658 124.115 120.400 0.095 0.000 2.263 160 K HA 0.471 4.793 4.320 0.005 0.000 0.272 160 K C -1.042 175.598 176.600 0.067 0.000 1.033 160 K CA -0.597 55.725 56.287 0.058 0.000 0.884 160 K CB 0.894 33.413 32.500 0.032 0.000 1.107 160 K HN 0.395 nan 8.250 nan 0.000 0.460 161 I N 5.153 125.752 120.570 0.048 0.000 2.307 161 I HA 0.216 4.389 4.170 0.005 0.000 0.289 161 I C 0.039 176.155 176.117 -0.002 0.000 1.021 161 I CA -0.851 60.474 61.300 0.042 0.000 1.224 161 I CB 1.061 39.091 38.000 0.051 0.000 1.376 161 I HN 0.483 nan 8.210 nan 0.000 0.470 162 K N 6.230 126.614 120.400 -0.027 0.000 2.383 162 K HA 0.350 4.673 4.320 0.005 0.000 0.286 162 K C 0.046 176.598 176.600 -0.079 0.000 1.051 162 K CA -0.040 56.194 56.287 -0.088 0.000 0.974 162 K CB 1.343 33.753 32.500 -0.149 0.000 0.968 162 K HN 0.564 nan 8.250 nan 0.000 0.475 163 V N -1.517 118.326 119.914 -0.118 0.000 3.145 163 V HA 0.880 5.003 4.120 0.005 0.000 0.311 163 V C 0.810 176.771 176.094 -0.223 0.000 1.238 163 V CA -0.078 62.165 62.300 -0.095 0.000 1.066 163 V CB 1.374 33.211 31.823 0.023 0.000 1.144 163 V HN 0.816 nan 8.190 nan 0.000 0.465 164 G N -0.099 108.603 108.800 -0.163 0.000 2.176 164 G HA2 -0.237 3.726 3.960 0.005 0.000 0.232 164 G HA3 -0.237 3.726 3.960 0.005 0.000 0.232 164 G C 0.774 175.623 174.900 -0.086 0.000 0.986 164 G CA 0.640 45.564 45.100 -0.292 0.000 0.643 164 G HN 1.024 nan 8.290 nan 0.000 0.522 165 K N 0.456 120.837 120.400 -0.032 0.000 2.098 165 K HA 0.073 4.395 4.320 0.005 0.000 0.203 165 K C 1.665 178.280 176.600 0.027 0.000 1.051 165 K CA 2.027 58.303 56.287 -0.018 0.000 0.957 165 K CB 0.079 32.558 32.500 -0.035 0.000 0.738 165 K HN 0.643 nan 8.250 nan 0.000 0.447 166 D N -0.632 119.803 120.400 0.058 0.000 3.506 166 D HA 0.006 4.649 4.640 0.005 0.000 0.184 166 D C -0.493 175.866 176.300 0.099 0.000 1.138 166 D CA -0.591 53.447 54.000 0.064 0.000 1.427 166 D CB -0.197 40.629 40.800 0.043 0.000 1.012 166 D HN 0.027 nan 8.370 nan 0.000 0.177 167 D N 0.309 120.761 120.400 0.086 0.000 2.185 167 D HA 0.168 4.811 4.640 0.005 0.000 0.247 167 D C 1.167 177.523 176.300 0.093 0.000 1.027 167 D CA -0.631 53.417 54.000 0.080 0.000 0.861 167 D CB 2.391 43.215 40.800 0.040 0.000 1.202 167 D HN 0.100 nan 8.370 nan 0.000 0.453 168 I N 1.368 121.973 120.570 0.058 0.000 2.185 168 I HA -0.364 3.808 4.170 0.005 0.000 0.246 168 I C 2.539 178.643 176.117 -0.021 0.000 1.088 168 I CA 1.740 63.023 61.300 -0.029 0.000 1.347 168 I CB -0.978 36.894 38.000 -0.214 0.000 1.041 168 I HN 0.631 nan 8.210 nan 0.000 0.415 169 A N -0.001 122.808 122.820 -0.020 0.000 1.908 169 A HA -0.214 4.109 4.320 0.005 0.000 0.218 169 A C 2.344 179.934 177.584 0.011 0.000 1.181 169 A CA 2.438 54.467 52.037 -0.015 0.000 0.627 169 A CB -1.021 17.971 19.000 -0.014 0.000 0.818 169 A HN 0.441 nan 8.150 nan 0.000 0.445 170 T N 0.118 114.689 114.554 0.030 0.000 2.867 170 T HA -0.103 4.250 4.350 0.005 0.000 0.268 170 T C 1.415 176.150 174.700 0.058 0.000 1.057 170 T CA 1.441 63.564 62.100 0.039 0.000 1.136 170 T CB -0.355 68.538 68.868 0.041 0.000 0.874 170 T HN 0.460 nan 8.240 nan 0.000 0.466 171 D N 0.972 121.428 120.400 0.094 0.000 2.117 171 D HA 0.026 4.669 4.640 0.005 0.000 0.198 171 D C 2.063 178.424 176.300 0.102 0.000 0.982 171 D CA 0.689 54.773 54.000 0.139 0.000 0.828 171 D CB -0.322 40.653 40.800 0.292 0.000 0.967 171 D HN 0.349 nan 8.370 nan 0.000 0.464 172 I N 1.302 121.906 120.570 0.057 0.000 2.179 172 I HA -0.275 3.898 4.170 0.005 0.000 0.242 172 I C 2.483 178.617 176.117 0.028 0.000 1.088 172 I CA 1.174 62.491 61.300 0.029 0.000 1.357 172 I CB -0.223 37.770 38.000 -0.011 0.000 1.051 172 I HN -0.080 nan 8.210 nan 0.000 0.409 173 A N 0.598 123.432 122.820 0.023 0.000 1.940 173 A HA -0.249 4.074 4.320 0.005 0.000 0.219 173 A C 2.369 179.968 177.584 0.025 0.000 1.176 173 A CA 1.750 53.799 52.037 0.019 0.000 0.631 173 A CB -0.613 18.396 19.000 0.015 0.000 0.814 173 A HN 0.320 nan 8.150 nan 0.000 0.446 174 R N -0.635 119.887 120.500 0.036 0.000 2.073 174 R HA -0.074 4.269 4.340 0.005 0.000 0.234 174 R C 1.850 178.173 176.300 0.037 0.000 1.134 174 R CA 1.588 57.710 56.100 0.036 0.000 0.952 174 R CB -0.316 30.012 30.300 0.046 0.000 0.850 174 R HN 0.472 nan 8.270 nan 0.000 0.433 175 I N 0.977 121.576 120.570 0.049 0.000 2.676 175 I HA -0.177 3.996 4.170 0.005 0.000 0.259 175 I C 2.103 178.241 176.117 0.035 0.000 1.194 175 I CA 1.263 62.592 61.300 0.049 0.000 1.473 175 I CB -0.994 37.045 38.000 0.065 0.000 1.096 175 I HN 0.255 nan 8.210 nan 0.000 0.443 176 Q N 0.383 120.199 119.800 0.027 0.000 2.137 176 Q HA -0.195 4.148 4.340 0.005 0.000 0.198 176 Q C 2.058 178.068 176.000 0.016 0.000 0.960 176 Q CA 1.124 56.938 55.803 0.019 0.000 0.847 176 Q CB 0.069 28.814 28.738 0.013 0.000 0.915 176 Q HN 0.403 nan 8.270 nan 0.000 0.448 177 E N 0.878 121.087 120.200 0.015 0.000 2.158 177 E HA -0.038 4.315 4.350 0.005 0.000 0.191 177 E C 1.785 178.390 176.600 0.009 0.000 0.982 177 E CA 0.553 56.958 56.400 0.009 0.000 0.823 177 E CB -0.081 29.622 29.700 0.006 0.000 0.766 177 E HN 0.272 nan 8.360 nan 0.000 0.468 178 I N -0.016 120.564 120.570 0.016 0.000 2.286 178 I HA -0.202 3.971 4.170 0.005 0.000 0.245 178 I C 2.593 178.723 176.117 0.021 0.000 1.104 178 I CA 0.619 61.930 61.300 0.018 0.000 1.397 178 I CB -0.192 37.825 38.000 0.030 0.000 1.072 178 I HN 0.039 nan 8.210 nan 0.000 0.417 179 R N 1.462 121.977 120.500 0.025 0.000 2.080 179 R HA -0.228 4.115 4.340 0.005 0.000 0.236 179 R C 2.259 178.570 176.300 0.018 0.000 1.137 179 R CA 1.996 58.111 56.100 0.025 0.000 0.943 179 R CB -0.526 29.789 30.300 0.025 0.000 0.846 179 R HN 0.367 nan 8.270 nan 0.000 0.431 180 K N 0.023 120.431 120.400 0.014 0.000 2.147 180 K HA -0.174 4.149 4.320 0.005 0.000 0.205 180 K C 2.092 178.697 176.600 0.007 0.000 1.049 180 K CA 1.616 57.908 56.287 0.010 0.000 0.936 180 K CB -0.130 32.374 32.500 0.007 0.000 0.722 180 K HN -0.117 nan 8.250 nan 0.000 0.446 181 R N 0.071 120.574 120.500 0.005 0.000 2.153 181 R HA 0.048 4.391 4.340 0.005 0.000 0.218 181 R C 1.757 178.059 176.300 0.003 0.000 1.072 181 R CA 0.975 57.075 56.100 -0.000 0.000 0.990 181 R CB -0.076 30.219 30.300 -0.008 0.000 0.889 181 R HN 0.181 nan 8.270 nan 0.000 0.452 182 V N -0.730 119.191 119.914 0.011 0.000 3.565 182 V HA 0.369 4.492 4.120 0.005 0.000 0.260 182 V C 0.456 176.563 176.094 0.023 0.000 1.231 182 V CA 0.950 63.262 62.300 0.019 0.000 1.100 182 V CB 0.203 32.045 31.823 0.031 0.000 0.807 182 V HN 0.648 nan 8.190 nan 0.000 0.454 183 G N 0.442 109.254 108.800 0.020 0.000 2.756 183 G HA2 -0.188 3.775 3.960 0.005 0.000 0.678 183 G HA3 -0.188 3.775 3.960 0.005 0.000 0.678 183 G C 0.405 175.319 174.900 0.024 0.000 1.349 183 G CA 0.139 45.251 45.100 0.019 0.000 0.847 183 G HN 1.005 nan 8.290 nan 0.000 0.548 184 S N -1.009 114.704 115.700 0.021 0.000 2.556 184 S HA 0.536 5.009 4.470 0.005 0.000 0.216 184 S C 2.078 176.692 174.600 0.025 0.000 0.970 184 S CA 1.010 59.224 58.200 0.022 0.000 0.912 184 S CB 0.724 63.934 63.200 0.018 0.000 0.790 184 S HN 2.090 nan 8.310 nan 0.000 0.504 185 A N 1.763 124.599 122.820 0.026 0.000 1.935 185 A HA 0.395 4.718 4.320 0.005 0.000 0.214 185 A C 1.235 178.841 177.584 0.036 0.000 1.178 185 A CA 0.691 52.745 52.037 0.028 0.000 0.640 185 A CB -0.821 18.194 19.000 0.025 0.000 0.825 185 A HN 0.983 nan 8.150 nan 0.000 0.447 186 V N 0.022 119.962 119.914 0.043 0.000 2.740 186 V HA 0.254 4.376 4.120 0.005 0.000 0.303 186 V C -0.289 175.840 176.094 0.057 0.000 1.054 186 V CA -0.852 61.483 62.300 0.058 0.000 1.106 186 V CB 0.445 32.311 31.823 0.072 0.000 0.957 186 V HN 0.340 nan 8.190 nan 0.000 0.486 187 K N 5.869 126.307 120.400 0.064 0.000 2.276 187 K HA 0.483 4.806 4.320 0.005 0.000 0.283 187 K C -0.799 175.839 176.600 0.065 0.000 1.044 187 K CA -0.277 56.045 56.287 0.058 0.000 0.944 187 K CB 1.273 33.807 32.500 0.056 0.000 1.012 187 K HN 0.676 nan 8.250 nan 0.000 0.472 188 L N 3.507 124.762 121.223 0.055 0.000 2.313 188 L HA 0.445 4.787 4.340 0.005 0.000 0.283 188 L C 0.013 176.912 176.870 0.048 0.000 1.013 188 L CA -0.646 54.229 54.840 0.058 0.000 0.816 188 L CB 1.502 43.594 42.059 0.056 0.000 1.236 188 L HN 0.464 nan 8.230 nan 0.000 0.419 189 R N 3.967 124.495 120.500 0.047 0.000 2.439 189 R HA 0.644 4.987 4.340 0.005 0.000 0.310 189 R C -1.235 175.081 176.300 0.028 0.000 0.955 189 R CA -0.549 55.569 56.100 0.030 0.000 0.853 189 R CB 1.437 31.750 30.300 0.022 0.000 1.171 189 R HN 0.556 nan 8.270 nan 0.000 0.449 190 L N 2.147 123.384 121.223 0.024 0.000 2.344 190 L HA 0.494 4.837 4.340 0.005 0.000 0.272 190 L C -0.484 176.361 176.870 -0.040 0.000 1.035 190 L CA -0.791 54.054 54.840 0.009 0.000 0.807 190 L CB 1.652 43.740 42.059 0.048 0.000 1.237 190 L HN 0.540 nan 8.230 nan 0.000 0.442 191 D N 0.635 120.982 120.400 -0.088 0.000 2.386 191 D HA 0.391 5.034 4.640 0.005 0.000 0.247 191 D C 0.187 176.343 176.300 -0.241 0.000 1.336 191 D CA -0.366 53.553 54.000 -0.136 0.000 0.976 191 D CB 1.969 42.716 40.800 -0.087 0.000 1.257 191 D HN 0.554 nan 8.370 nan 0.000 0.570 192 A N 3.377 125.960 122.820 -0.395 0.000 2.169 192 A HA 0.050 4.373 4.320 0.005 0.000 0.212 192 A C 1.007 178.330 177.584 -0.435 0.000 1.153 192 A CA 0.049 51.692 52.037 -0.657 0.000 0.756 192 A CB -0.276 17.928 19.000 -1.328 0.000 0.813 192 A HN 0.690 nan 8.150 nan 0.000 0.471 193 N N -0.094 118.446 118.700 -0.267 0.000 2.714 193 N HA -0.251 4.492 4.740 0.005 0.000 0.252 193 N C -0.188 175.237 175.510 -0.143 0.000 1.014 193 N CA 1.346 54.296 53.050 -0.167 0.000 0.735 193 N CB -1.266 37.139 38.487 -0.138 0.000 0.924 193 N HN 0.795 nan 8.380 nan 0.000 0.540 194 Q N -4.658 115.051 119.800 -0.151 0.000 2.385 194 Q HA -0.196 4.147 4.340 0.005 0.000 0.215 194 Q C 1.164 177.134 176.000 -0.051 0.000 0.671 194 Q CA 1.183 56.946 55.803 -0.066 0.000 1.335 194 Q CB -1.798 26.935 28.738 -0.008 0.000 1.425 194 Q HN 0.575 nan 8.270 nan 0.000 0.781 195 G N -1.140 107.547 108.800 -0.189 0.000 2.744 195 G HA2 0.000 3.963 3.960 0.005 0.000 0.211 195 G HA3 0.000 3.963 3.960 0.005 0.000 0.211 195 G C -0.058 174.899 174.900 0.094 0.000 1.143 195 G CA 0.136 45.166 45.100 -0.116 0.000 0.788 195 G HN 0.156 nan 8.290 nan 0.000 0.534 196 W N 0.138 121.454 121.300 0.028 0.000 2.655 196 W HA 0.661 5.324 4.660 0.005 0.000 0.358 196 W C 0.264 176.799 176.519 0.027 0.000 1.100 196 W CA -1.865 55.493 57.345 0.021 0.000 1.195 196 W CB 0.750 30.220 29.460 0.016 0.000 1.403 196 W HN -0.196 nan 8.180 nan 0.000 0.589 197 R N 1.060 121.710 120.500 0.250 0.000 2.573 197 R HA 0.246 4.589 4.340 0.005 0.000 0.272 197 R C -1.466 174.909 176.300 0.125 0.000 1.009 197 R CA -1.461 54.724 56.100 0.141 0.000 1.059 197 R CB 0.561 30.908 30.300 0.078 0.000 1.112 197 R HN 0.014 nan 8.270 nan 0.000 0.517 198 P HA -0.200 nan 4.420 nan 0.000 0.215 198 P C 0.674 177.997 177.300 0.039 0.000 1.157 198 P CA 1.533 64.678 63.100 0.075 0.000 0.874 198 P CB 0.228 31.961 31.700 0.056 0.000 0.790 199 K N -0.592 119.817 120.400 0.015 0.000 2.103 199 K HA -0.115 4.207 4.320 0.005 0.000 0.204 199 K C 2.147 178.715 176.600 -0.054 0.000 1.052 199 K CA 0.898 57.176 56.287 -0.015 0.000 0.945 199 K CB -0.218 32.274 32.500 -0.014 0.000 0.722 199 K HN 0.139 nan 8.250 nan 0.000 0.443 200 E N 0.297 120.459 120.200 -0.063 0.000 2.049 200 E HA -0.255 4.098 4.350 0.005 0.000 0.198 200 E C 1.904 178.327 176.600 -0.294 0.000 1.007 200 E CA 1.461 57.762 56.400 -0.165 0.000 0.809 200 E CB -0.072 29.552 29.700 -0.128 0.000 0.749 200 E HN 0.329 nan 8.360 nan 0.000 0.450 201 A N 0.456 123.182 122.820 -0.157 0.000 1.877 201 A HA -0.156 4.167 4.320 0.005 0.000 0.216 201 A C 2.457 179.971 177.584 -0.116 0.000 1.186 201 A CA 1.420 53.387 52.037 -0.117 0.000 0.620 201 A CB -0.812 18.347 19.000 0.266 0.000 0.822 201 A HN 0.174 nan 8.150 nan 0.000 0.443 202 V N -0.132 119.753 119.914 -0.049 0.000 2.231 202 V HA -0.302 3.821 4.120 0.005 0.000 0.248 202 V C 2.803 178.850 176.094 -0.080 0.000 1.054 202 V CA 2.721 64.998 62.300 -0.038 0.000 1.015 202 V CB -1.333 30.477 31.823 -0.021 0.000 0.638 202 V HN 0.637 nan 8.190 nan 0.000 0.444 203 T N 0.186 114.674 114.554 -0.109 0.000 2.684 203 T HA -0.213 4.140 4.350 0.005 0.000 0.267 203 T C 1.962 176.572 174.700 -0.149 0.000 1.036 203 T CA 1.795 63.827 62.100 -0.115 0.000 1.148 203 T CB -0.486 68.313 68.868 -0.116 0.000 0.863 203 T HN 0.595 nan 8.240 nan 0.000 0.436 204 A N 0.659 123.328 122.820 -0.252 0.000 1.930 204 A HA 0.071 4.394 4.320 0.005 0.000 0.217 204 A C 2.271 179.743 177.584 -0.187 0.000 1.175 204 A CA 0.962 52.822 52.037 -0.295 0.000 0.627 204 A CB -0.668 17.971 19.000 -0.602 0.000 0.815 204 A HN 0.518 nan 8.150 nan 0.000 0.443 205 I N -0.971 119.511 120.570 -0.147 0.000 2.315 205 I HA -0.219 3.954 4.170 0.005 0.000 0.248 205 I C 2.743 178.844 176.117 -0.026 0.000 1.117 205 I CA 1.027 62.307 61.300 -0.034 0.000 1.404 205 I CB -0.203 37.811 38.000 0.024 0.000 1.071 205 I HN 0.266 nan 8.210 nan 0.000 0.419 206 R N 0.452 120.927 120.500 -0.043 0.000 2.090 206 R HA -0.111 4.232 4.340 0.005 0.000 0.228 206 R C 2.266 178.548 176.300 -0.030 0.000 1.110 206 R CA 0.912 56.995 56.100 -0.029 0.000 0.973 206 R CB -0.158 30.124 30.300 -0.031 0.000 0.869 206 R HN 0.278 nan 8.270 nan 0.000 0.440 207 K N 0.356 120.728 120.400 -0.047 0.000 2.103 207 K HA -0.100 4.223 4.320 0.005 0.000 0.207 207 K C 2.089 178.675 176.600 -0.024 0.000 1.048 207 K CA 1.513 57.776 56.287 -0.040 0.000 0.930 207 K CB 0.050 32.515 32.500 -0.058 0.000 0.716 207 K HN 0.116 nan 8.250 nan 0.000 0.444 208 M N -0.155 119.433 119.600 -0.020 0.000 2.200 208 M HA -0.133 4.350 4.480 0.005 0.000 0.265 208 M C 1.801 178.104 176.300 0.006 0.000 1.066 208 M CA 1.453 56.754 55.300 0.001 0.000 1.127 208 M CB -0.120 32.491 32.600 0.018 0.000 1.379 208 M HN 0.117 nan 8.290 nan 0.000 0.420 209 E N 0.627 120.829 120.200 0.004 0.000 2.058 209 E HA -0.209 4.144 4.350 0.005 0.000 0.194 209 E C 1.579 178.180 176.600 0.002 0.000 0.997 209 E CA 1.313 57.717 56.400 0.006 0.000 0.801 209 E CB -0.045 29.657 29.700 0.004 0.000 0.746 209 E HN 0.431 nan 8.360 nan 0.000 0.450 210 D N 0.097 120.495 120.400 -0.004 0.000 2.149 210 D HA -0.077 4.565 4.640 0.005 0.000 0.201 210 D C 1.565 177.863 176.300 -0.003 0.000 0.972 210 D CA 1.015 55.012 54.000 -0.004 0.000 0.835 210 D CB -0.126 40.669 40.800 -0.009 0.000 0.966 210 D HN 0.132 nan 8.370 nan 0.000 0.476 211 A N 0.219 123.037 122.820 -0.002 0.000 2.255 211 A HA 0.312 4.635 4.320 0.005 0.000 0.206 211 A C 1.633 179.220 177.584 0.005 0.000 1.193 211 A CA 0.953 52.990 52.037 0.000 0.000 0.794 211 A CB -0.643 18.357 19.000 -0.000 0.000 0.794 211 A HN 0.234 nan 8.150 nan 0.000 0.481 212 G N -0.685 108.119 108.800 0.006 0.000 2.305 212 G HA2 -0.269 3.694 3.960 0.005 0.000 0.287 212 G HA3 -0.269 3.694 3.960 0.005 0.000 0.287 212 G C 0.605 175.512 174.900 0.013 0.000 1.036 212 G CA 0.534 45.640 45.100 0.009 0.000 0.887 212 G HN 0.498 nan 8.290 nan 0.000 0.505 213 L N -0.194 121.038 121.223 0.015 0.000 2.395 213 L HA 0.248 4.591 4.340 0.005 0.000 0.218 213 L C 2.171 179.056 176.870 0.025 0.000 1.130 213 L CA 0.825 55.678 54.840 0.021 0.000 0.826 213 L CB -0.214 41.860 42.059 0.024 0.000 0.941 213 L HN 1.091 nan 8.230 nan 0.000 0.451 214 G N 1.431 110.245 108.800 0.023 0.000 2.324 214 G HA2 -0.236 3.727 3.960 0.005 0.000 0.292 214 G HA3 -0.236 3.727 3.960 0.005 0.000 0.292 214 G C 0.052 174.970 174.900 0.030 0.000 1.079 214 G CA -0.404 44.711 45.100 0.024 0.000 1.026 214 G HN 0.130 nan 8.290 nan 0.000 0.506 215 I N 0.636 121.226 120.570 0.034 0.000 2.452 215 I HA 0.110 4.283 4.170 0.005 0.000 0.287 215 I C 1.439 177.576 176.117 0.033 0.000 1.079 215 I CA 0.143 61.467 61.300 0.040 0.000 1.387 215 I CB 1.109 39.141 38.000 0.053 0.000 1.404 215 I HN 0.559 nan 8.210 nan 0.000 0.522 216 E N 6.384 126.602 120.200 0.030 0.000 2.028 216 E HA -0.107 4.246 4.350 0.005 0.000 0.191 216 E C -0.214 176.396 176.600 0.016 0.000 0.988 216 E CA 1.151 57.563 56.400 0.021 0.000 0.799 216 E CB 0.422 30.134 29.700 0.019 0.000 0.755 216 E HN 0.607 nan 8.360 nan 0.000 0.447 217 L N -3.825 117.410 121.223 0.019 0.000 2.838 217 L HA 0.541 4.884 4.340 0.005 0.000 0.266 217 L C -1.381 175.505 176.870 0.026 0.000 1.040 217 L CA -1.159 53.690 54.840 0.016 0.000 0.906 217 L CB 1.887 43.943 42.059 -0.005 0.000 1.501 217 L HN -0.317 nan 8.230 nan 0.000 0.407 218 V N 0.161 120.092 119.914 0.028 0.000 2.525 218 V HA 0.476 4.599 4.120 0.005 0.000 0.299 218 V C -0.544 175.547 176.094 -0.005 0.000 1.034 218 V CA -0.383 61.934 62.300 0.029 0.000 0.863 218 V CB 1.557 33.438 31.823 0.098 0.000 0.999 218 V HN 0.800 nan 8.190 nan 0.000 0.423 219 E N 2.858 123.033 120.200 -0.042 0.000 2.259 219 E HA 0.302 4.655 4.350 0.005 0.000 0.281 219 E C -0.108 176.447 176.600 -0.075 0.000 1.037 219 E CA -0.435 55.931 56.400 -0.055 0.000 0.854 219 E CB 0.768 30.428 29.700 -0.065 0.000 1.051 219 E HN 0.629 nan 8.360 nan 0.000 0.409 220 Q N 2.873 122.644 119.800 -0.047 0.000 2.429 220 Q HA -0.177 4.166 4.340 0.005 0.000 0.365 220 Q C -1.888 174.070 176.000 -0.070 0.000 1.384 220 Q CA 0.245 56.021 55.803 -0.045 0.000 1.089 220 Q CB -0.385 28.322 28.738 -0.052 0.000 1.264 220 Q HN 0.403 nan 8.270 nan 0.000 0.342 221 P HA -0.110 nan 4.420 nan 0.000 0.220 221 P C 0.433 177.762 177.300 0.047 0.000 1.148 221 P CA 1.656 64.761 63.100 0.009 0.000 0.803 221 P CB 0.047 31.872 31.700 0.209 0.000 0.782 222 V N -4.851 115.100 119.914 0.061 0.000 3.126 222 V HA 0.518 4.641 4.120 0.005 0.000 0.314 222 V C 0.061 176.206 176.094 0.085 0.000 1.138 222 V CA -1.669 60.693 62.300 0.103 0.000 1.034 222 V CB 0.876 32.774 31.823 0.124 0.000 1.075 222 V HN -0.096 nan 8.190 nan 0.000 0.442 223 H N 2.213 121.301 119.070 0.031 0.000 3.152 223 H HA 0.017 4.576 4.556 0.005 0.000 0.319 223 H C 1.594 176.937 175.328 0.025 0.000 0.994 223 H CA 1.407 57.468 56.048 0.022 0.000 1.370 223 H CB 0.964 30.741 29.762 0.024 0.000 1.322 223 H HN 0.887 nan 8.280 nan 0.000 0.590 224 K N 2.820 122.919 120.400 -0.503 0.000 2.103 224 K HA -0.167 4.156 4.320 0.005 0.000 0.207 224 K C 0.449 176.942 176.600 -0.179 0.000 1.048 224 K CA 1.907 58.025 56.287 -0.282 0.000 0.930 224 K CB 0.216 32.561 32.500 -0.258 0.000 0.716 224 K HN 0.547 nan 8.250 nan 0.000 0.444 225 D N 1.065 121.346 120.400 -0.198 0.000 2.340 225 D HA -0.037 4.606 4.640 0.005 0.000 0.220 225 D C -0.187 176.168 176.300 0.091 0.000 1.039 225 D CA 0.490 54.498 54.000 0.013 0.000 0.866 225 D CB -0.009 40.844 40.800 0.088 0.000 0.913 225 D HN 0.212 nan 8.370 nan 0.000 0.523 226 D N 0.963 121.438 120.400 0.125 0.000 2.558 226 D HA 0.043 4.686 4.640 0.005 0.000 0.221 226 D C 1.149 177.488 176.300 0.064 0.000 1.143 226 D CA -0.243 53.822 54.000 0.107 0.000 1.010 226 D CB 0.281 41.162 40.800 0.135 0.000 1.068 226 D HN -0.113 nan 8.370 nan 0.000 0.511 227 L N 2.620 123.872 121.223 0.048 0.000 2.044 227 L HA 0.015 4.358 4.340 0.005 0.000 0.205 227 L C 2.385 179.276 176.870 0.035 0.000 1.075 227 L CA 1.474 56.335 54.840 0.036 0.000 0.747 227 L CB -0.608 41.469 42.059 0.030 0.000 0.903 227 L HN 0.416 nan 8.230 nan 0.000 0.435 228 A N -0.625 122.216 122.820 0.035 0.000 1.940 228 A HA -0.159 4.164 4.320 0.005 0.000 0.219 228 A C 2.364 179.969 177.584 0.035 0.000 1.176 228 A CA 1.776 53.831 52.037 0.030 0.000 0.631 228 A CB -1.401 17.616 19.000 0.028 0.000 0.814 228 A HN 0.467 nan 8.150 nan 0.000 0.446 229 G N -0.487 108.340 108.800 0.045 0.000 2.408 229 G HA2 -0.104 3.859 3.960 0.005 0.000 0.217 229 G HA3 -0.104 3.859 3.960 0.005 0.000 0.217 229 G C 1.469 176.402 174.900 0.056 0.000 1.150 229 G CA 1.103 46.235 45.100 0.053 0.000 0.776 229 G HN 0.469 nan 8.290 nan 0.000 0.542 230 L N 0.570 121.825 121.223 0.052 0.000 2.093 230 L HA 0.125 4.468 4.340 0.005 0.000 0.208 230 L C 2.643 179.535 176.870 0.036 0.000 1.085 230 L CA 2.153 57.021 54.840 0.047 0.000 0.755 230 L CB -0.361 41.719 42.059 0.037 0.000 0.904 230 L HN 0.224 nan 8.230 nan 0.000 0.435 231 K N -0.476 119.942 120.400 0.029 0.000 2.057 231 K HA -0.253 4.070 4.320 0.005 0.000 0.206 231 K C 2.301 178.914 176.600 0.022 0.000 1.050 231 K CA 1.596 57.895 56.287 0.020 0.000 0.935 231 K CB -0.087 32.422 32.500 0.015 0.000 0.715 231 K HN 0.249 nan 8.250 nan 0.000 0.439 232 K N 0.277 120.692 120.400 0.026 0.000 2.063 232 K HA -0.132 4.191 4.320 0.005 0.000 0.208 232 K C 1.856 178.473 176.600 0.028 0.000 1.048 232 K CA 1.536 57.837 56.287 0.024 0.000 0.928 232 K CB 0.025 32.541 32.500 0.026 0.000 0.713 232 K HN -0.006 nan 8.250 nan 0.000 0.442 233 V N 0.641 120.579 119.914 0.040 0.000 2.307 233 V HA -0.241 3.882 4.120 0.005 0.000 0.245 233 V C 2.172 178.290 176.094 0.039 0.000 1.045 233 V CA 2.288 64.617 62.300 0.049 0.000 1.024 233 V CB -0.687 31.184 31.823 0.079 0.000 0.651 233 V HN 0.464 nan 8.190 nan 0.000 0.449 234 T N -0.133 114.442 114.554 0.034 0.000 2.685 234 T HA -0.241 4.112 4.350 0.005 0.000 0.268 234 T C 1.569 176.278 174.700 0.015 0.000 1.034 234 T CA 2.026 64.139 62.100 0.022 0.000 1.149 234 T CB -0.348 68.529 68.868 0.016 0.000 0.860 234 T HN 0.483 nan 8.240 nan 0.000 0.449 235 D N 0.221 120.629 120.400 0.014 0.000 2.271 235 D HA 0.221 4.864 4.640 0.005 0.000 0.206 235 D C 2.068 178.373 176.300 0.008 0.000 0.967 235 D CA 0.667 54.673 54.000 0.009 0.000 0.867 235 D CB -0.163 40.641 40.800 0.007 0.000 0.960 235 D HN 0.415 nan 8.370 nan 0.000 0.509 236 A N 0.318 123.145 122.820 0.011 0.000 2.081 236 A HA 0.109 4.431 4.320 0.005 0.000 0.214 236 A C 1.385 178.973 177.584 0.006 0.000 1.158 236 A CA 0.754 52.795 52.037 0.007 0.000 0.724 236 A CB -0.288 18.716 19.000 0.006 0.000 0.826 236 A HN 0.298 nan 8.150 nan 0.000 0.463 237 T N -3.807 110.754 114.554 0.012 0.000 2.884 237 T HA 0.439 4.792 4.350 0.005 0.000 0.277 237 T C -0.047 174.660 174.700 0.011 0.000 0.976 237 T CA -0.224 61.883 62.100 0.012 0.000 0.956 237 T CB 1.192 70.074 68.868 0.023 0.000 1.113 237 T HN 0.049 nan 8.240 nan 0.000 0.554 238 D N -0.047 120.359 120.400 0.011 0.000 2.407 238 D HA 0.152 4.795 4.640 0.005 0.000 0.208 238 D C 0.045 176.353 176.300 0.013 0.000 1.083 238 D CA 0.252 54.258 54.000 0.010 0.000 0.844 238 D CB 0.469 41.273 40.800 0.007 0.000 0.967 238 D HN 0.503 nan 8.370 nan 0.000 0.506 239 T N 2.741 117.307 114.554 0.020 0.000 2.806 239 T HA 0.294 4.647 4.350 0.005 0.000 0.290 239 T C -2.475 172.238 174.700 0.023 0.000 0.966 239 T CA -1.340 60.775 62.100 0.025 0.000 1.060 239 T CB 1.898 70.789 68.868 0.039 0.000 0.927 239 T HN -0.146 nan 8.240 nan 0.000 0.485 240 P HA 0.109 nan 4.420 nan 0.000 0.264 240 P C -0.716 176.592 177.300 0.014 0.000 1.183 240 P CA -0.129 62.976 63.100 0.008 0.000 0.763 240 P CB 0.284 31.983 31.700 -0.002 0.000 0.807 241 I N 3.968 124.545 120.570 0.012 0.000 2.378 241 I HA 0.388 4.561 4.170 0.005 0.000 0.291 241 I C 0.202 176.318 176.117 -0.001 0.000 0.992 241 I CA -0.633 60.677 61.300 0.016 0.000 1.154 241 I CB 1.196 39.212 38.000 0.027 0.000 1.315 241 I HN 0.375 nan 8.210 nan 0.000 0.448 242 M N 5.534 125.129 119.600 -0.009 0.000 2.072 242 M HA 0.570 5.053 4.480 0.005 0.000 0.331 242 M C -0.100 176.188 176.300 -0.020 0.000 1.004 242 M CA -0.584 54.702 55.300 -0.022 0.000 0.952 242 M CB 1.200 33.778 32.600 -0.037 0.000 1.511 242 M HN 0.725 nan 8.290 nan 0.000 0.422 243 A N 3.487 126.298 122.820 -0.013 0.000 2.540 243 A HA 0.124 4.447 4.320 0.005 0.000 0.239 243 A C 0.022 177.596 177.584 -0.016 0.000 1.061 243 A CA 0.231 52.264 52.037 -0.007 0.000 0.758 243 A CB 0.146 19.148 19.000 0.004 0.000 0.991 243 A HN 0.949 nan 8.150 nan 0.000 0.502 244 D N 0.680 121.071 120.400 -0.016 0.000 3.054 244 D HA 0.025 4.667 4.640 0.005 0.000 0.209 244 D C 1.331 177.627 176.300 -0.006 0.000 1.527 244 D CA 0.493 54.474 54.000 -0.033 0.000 1.427 244 D CB -0.319 40.451 40.800 -0.050 0.000 1.059 244 D HN 0.472 nan 8.370 nan 0.000 0.243 245 E N 0.128 120.342 120.200 0.024 0.000 2.338 245 E HA 0.037 4.390 4.350 0.005 0.000 0.197 245 E C 1.825 178.553 176.600 0.215 0.000 1.007 245 E CA 0.641 57.130 56.400 0.147 0.000 0.849 245 E CB 0.033 29.788 29.700 0.092 0.000 0.774 245 E HN 0.066 nan 8.360 nan 0.000 0.506 246 S N -0.270 115.487 115.700 0.094 0.000 2.515 246 S HA 0.009 4.482 4.470 0.005 0.000 0.231 246 S C 0.289 174.964 174.600 0.125 0.000 0.987 246 S CA 0.333 58.575 58.200 0.070 0.000 0.936 246 S CB 0.378 63.595 63.200 0.030 0.000 0.766 246 S HN -0.036 nan 8.310 nan 0.000 0.528 247 V N 1.821 121.845 119.914 0.184 0.000 2.498 247 V HA 0.372 4.494 4.120 0.005 0.000 0.283 247 V C -0.512 175.713 176.094 0.218 0.000 1.015 247 V CA -0.476 61.929 62.300 0.175 0.000 0.867 247 V CB 1.089 32.961 31.823 0.082 0.000 1.025 247 V HN 0.175 nan 8.190 nan 0.000 0.441 248 F N 1.544 121.488 119.950 -0.009 0.000 2.419 248 F HA 0.185 4.715 4.527 0.005 0.000 0.283 248 F C 1.686 177.479 175.800 -0.012 0.000 1.044 248 F CA 0.956 58.948 58.000 -0.013 0.000 1.376 248 F CB 0.207 39.196 39.000 -0.020 0.000 1.131 248 F HN 0.535 nan 8.300 nan 0.000 0.585 249 T N -2.666 112.016 114.554 0.212 0.000 2.952 249 T HA 0.353 4.706 4.350 0.005 0.000 0.286 249 T C -2.043 172.713 174.700 0.092 0.000 1.024 249 T CA -2.119 60.049 62.100 0.113 0.000 1.029 249 T CB 1.901 70.816 68.868 0.077 0.000 1.094 249 T HN -0.285 nan 8.240 nan 0.000 0.515 250 P HA -0.121 nan 4.420 nan 0.000 0.216 250 P C 1.621 178.992 177.300 0.119 0.000 1.150 250 P CA 0.912 64.066 63.100 0.091 0.000 0.843 250 P CB 0.061 31.804 31.700 0.071 0.000 0.787 251 R N 0.314 120.864 120.500 0.084 0.000 2.081 251 R HA -0.121 4.222 4.340 0.005 0.000 0.235 251 R C 2.237 178.614 176.300 0.128 0.000 1.131 251 R CA 1.795 57.943 56.100 0.080 0.000 0.960 251 R CB -1.260 29.057 30.300 0.028 0.000 0.856 251 R HN 0.208 nan 8.270 nan 0.000 0.436 252 Q N -0.671 119.191 119.800 0.103 0.000 2.172 252 Q HA 0.013 4.356 4.340 0.005 0.000 0.200 252 Q C 2.073 178.140 176.000 0.112 0.000 0.964 252 Q CA 1.289 57.151 55.803 0.099 0.000 0.855 252 Q CB -0.096 28.694 28.738 0.087 0.000 0.918 252 Q HN 0.472 nan 8.270 nan 0.000 0.444 253 A N 0.592 123.483 122.820 0.119 0.000 1.933 253 A HA -0.199 4.124 4.320 0.005 0.000 0.218 253 A C 1.830 179.480 177.584 0.111 0.000 1.175 253 A CA 1.051 53.147 52.037 0.099 0.000 0.628 253 A CB -0.748 18.309 19.000 0.094 0.000 0.814 253 A HN 0.438 nan 8.150 nan 0.000 0.444 254 F N 0.516 120.480 119.950 0.023 0.000 2.134 254 F HA -0.139 4.391 4.527 0.005 0.000 0.299 254 F C 2.235 178.045 175.800 0.017 0.000 1.097 254 F CA 2.085 60.097 58.000 0.019 0.000 1.264 254 F CB -0.066 38.946 39.000 0.019 0.000 1.001 254 F HN 0.315 nan 8.300 nan 0.000 0.479 255 E N 0.095 120.429 120.200 0.224 0.000 2.058 255 E HA -0.177 4.176 4.350 0.005 0.000 0.194 255 E C 2.167 178.779 176.600 0.019 0.000 0.997 255 E CA 1.822 58.297 56.400 0.125 0.000 0.801 255 E CB -0.614 29.155 29.700 0.114 0.000 0.746 255 E HN 0.251 nan 8.360 nan 0.000 0.450 256 V N 0.446 120.370 119.914 0.017 0.000 2.407 256 V HA -0.238 3.885 4.120 0.005 0.000 0.248 256 V C 2.364 178.427 176.094 -0.052 0.000 1.055 256 V CA 1.658 63.954 62.300 -0.007 0.000 1.049 256 V CB -0.425 31.404 31.823 0.010 0.000 0.662 256 V HN 0.288 nan 8.190 nan 0.000 0.455 257 L N -0.117 121.046 121.223 -0.100 0.000 2.109 257 L HA -0.187 4.155 4.340 0.005 0.000 0.207 257 L C 2.662 179.410 176.870 -0.204 0.000 1.086 257 L CA 1.867 56.614 54.840 -0.154 0.000 0.760 257 L CB -0.595 41.348 42.059 -0.192 0.000 0.910 257 L HN 0.457 nan 8.230 nan 0.000 0.437 258 Q N 0.278 119.912 119.800 -0.278 0.000 2.083 258 Q HA -0.176 4.167 4.340 0.005 0.000 0.198 258 Q C 1.927 177.860 176.000 -0.111 0.000 0.969 258 Q CA 2.103 57.754 55.803 -0.254 0.000 0.838 258 Q CB -0.175 28.393 28.738 -0.284 0.000 0.900 258 Q HN 0.523 nan 8.270 nan 0.000 0.436 259 T N -2.426 112.086 114.554 -0.069 0.000 3.088 259 T HA 0.145 4.498 4.350 0.005 0.000 0.259 259 T C 0.347 175.028 174.700 -0.031 0.000 1.122 259 T CA 0.292 62.373 62.100 -0.032 0.000 1.095 259 T CB -0.143 68.720 68.868 -0.009 0.000 0.930 259 T HN 0.431 nan 8.240 nan 0.000 0.508 260 R N 0.729 121.201 120.500 -0.047 0.000 3.333 260 R HA -0.136 4.207 4.340 0.005 0.000 0.256 260 R C 0.914 177.203 176.300 -0.019 0.000 1.010 260 R CA 0.570 56.648 56.100 -0.037 0.000 0.680 260 R CB -2.413 27.867 30.300 -0.034 0.000 1.102 260 R HN 0.422 nan 8.270 nan 0.000 0.440 261 S N -0.981 114.711 115.700 -0.013 0.000 2.561 261 S HA 0.270 4.743 4.470 0.005 0.000 0.225 261 S C 0.698 175.300 174.600 0.002 0.000 0.977 261 S CA 0.530 58.730 58.200 -0.000 0.000 0.926 261 S CB 0.649 63.853 63.200 0.007 0.000 0.769 261 S HN 0.637 nan 8.310 nan 0.000 0.533 262 A N 0.339 123.155 122.820 -0.006 0.000 2.572 262 A HA 0.557 4.880 4.320 0.005 0.000 0.295 262 A C -0.381 177.196 177.584 -0.013 0.000 1.072 262 A CA -0.641 51.394 52.037 -0.005 0.000 0.691 262 A CB 0.815 19.812 19.000 -0.004 0.000 1.291 262 A HN 0.023 nan 8.150 nan 0.000 0.404 263 D N 0.082 120.475 120.400 -0.011 0.000 2.249 263 D HA 0.164 4.807 4.640 0.005 0.000 0.205 263 D C 0.167 176.452 176.300 -0.026 0.000 0.962 263 D CA 1.283 55.273 54.000 -0.017 0.000 0.860 263 D CB 0.312 41.105 40.800 -0.012 0.000 0.955 263 D HN 0.421 nan 8.370 nan 0.000 0.505 264 L N 0.366 121.572 121.223 -0.027 0.000 2.415 264 L HA 0.503 4.845 4.340 0.005 0.000 0.256 264 L C -0.848 176.002 176.870 -0.035 0.000 1.010 264 L CA -0.795 54.022 54.840 -0.038 0.000 0.826 264 L CB 2.966 44.998 42.059 -0.046 0.000 1.405 264 L HN -0.295 nan 8.230 nan 0.000 0.410 265 I N 1.385 121.930 120.570 -0.041 0.000 2.545 265 I HA 0.328 4.501 4.170 0.005 0.000 0.292 265 I C -0.603 175.486 176.117 -0.047 0.000 1.040 265 I CA -0.572 60.709 61.300 -0.032 0.000 1.068 265 I CB 2.166 40.159 38.000 -0.013 0.000 1.251 265 I HN 0.526 nan 8.210 nan 0.000 0.424 266 N N 7.035 125.707 118.700 -0.047 0.000 2.426 266 N HA 0.478 5.221 4.740 0.005 0.000 0.275 266 N C -1.297 174.187 175.510 -0.044 0.000 1.019 266 N CA -0.149 52.866 53.050 -0.059 0.000 0.941 266 N CB 1.152 39.598 38.487 -0.069 0.000 1.123 266 N HN 0.488 nan 8.380 nan 0.000 0.486 267 I N 2.516 123.077 120.570 -0.016 0.000 2.441 267 I HA 0.354 4.527 4.170 0.005 0.000 0.295 267 I C -0.009 176.114 176.117 0.010 0.000 0.994 267 I CA -0.618 60.688 61.300 0.011 0.000 1.144 267 I CB 1.611 39.679 38.000 0.113 0.000 1.314 267 I HN 0.278 nan 8.210 nan 0.000 0.445 268 K N 5.260 125.627 120.400 -0.055 0.000 2.464 268 K HA 0.476 4.799 4.320 0.005 0.000 0.253 268 K C 0.425 176.972 176.600 -0.089 0.000 0.933 268 K CA -0.762 55.495 56.287 -0.050 0.000 0.801 268 K CB 2.632 35.067 32.500 -0.109 0.000 1.271 268 K HN 0.496 nan 8.250 nan 0.000 0.430 269 L N 1.456 122.642 121.223 -0.063 0.000 2.046 269 L HA -0.200 4.143 4.340 0.005 0.000 0.208 269 L C 1.980 178.801 176.870 -0.082 0.000 1.077 269 L CA 1.235 56.019 54.840 -0.094 0.000 0.747 269 L CB -0.380 41.634 42.059 -0.075 0.000 0.896 269 L HN 0.736 nan 8.230 nan 0.000 0.432 270 M N 0.107 119.663 119.600 -0.074 0.000 2.108 270 M HA -0.199 4.284 4.480 0.005 0.000 0.261 270 M C 2.194 178.440 176.300 -0.089 0.000 1.066 270 M CA 1.719 56.980 55.300 -0.064 0.000 1.107 270 M CB -0.937 31.628 32.600 -0.059 0.000 1.356 270 M HN 0.197 nan 8.290 nan 0.000 0.406 271 K N -0.343 119.922 120.400 -0.225 0.000 2.025 271 K HA 0.008 4.331 4.320 0.005 0.000 0.207 271 K C 1.879 178.449 176.600 -0.050 0.000 1.049 271 K CA 1.413 57.456 56.287 -0.406 0.000 0.933 271 K CB -0.232 31.759 32.500 -0.849 0.000 0.714 271 K HN 0.295 nan 8.250 nan 0.000 0.438 272 A N 0.669 123.444 122.820 -0.074 0.000 2.206 272 A HA 0.120 4.443 4.320 0.005 0.000 0.211 272 A C 1.305 178.880 177.584 -0.014 0.000 1.158 272 A CA 0.851 52.873 52.037 -0.025 0.000 0.761 272 A CB -0.519 18.431 19.000 -0.083 0.000 0.801 272 A HN 0.445 nan 8.150 nan 0.000 0.473 273 G N -1.889 106.905 108.800 -0.009 0.000 2.273 273 G HA2 0.241 4.204 3.960 0.005 0.000 0.280 273 G HA3 0.241 4.204 3.960 0.005 0.000 0.280 273 G C 1.140 176.028 174.900 -0.020 0.000 1.047 273 G CA 0.832 45.927 45.100 -0.007 0.000 0.869 273 G HN 2.318 nan 8.290 nan 0.000 0.502 274 G N -1.629 107.139 108.800 -0.053 0.000 2.298 274 G HA2 0.163 4.126 3.960 0.005 0.000 0.309 274 G HA3 0.163 4.126 3.960 0.005 0.000 0.309 274 G C 0.608 175.399 174.900 -0.182 0.000 1.279 274 G CA -0.106 44.955 45.100 -0.066 0.000 1.042 274 G HN 0.773 nan 8.290 nan 0.000 0.480 275 I N 1.370 121.792 120.570 -0.247 0.000 2.716 275 I HA -0.016 4.157 4.170 0.005 0.000 0.259 275 I C 2.983 178.856 176.117 -0.406 0.000 1.172 275 I CA 1.764 62.734 61.300 -0.550 0.000 1.478 275 I CB -0.091 37.371 38.000 -0.896 0.000 1.104 275 I HN 0.628 nan 8.210 nan 0.000 0.439 276 S N 0.781 116.432 115.700 -0.082 0.000 2.368 276 S HA -0.116 4.357 4.470 0.005 0.000 0.225 276 S C 2.112 176.695 174.600 -0.028 0.000 1.030 276 S CA 1.252 59.479 58.200 0.044 0.000 0.999 276 S CB -1.167 62.118 63.200 0.142 0.000 0.844 276 S HN 0.451 nan 8.310 nan 0.000 0.459 277 G N 1.149 109.914 108.800 -0.058 0.000 2.408 277 G HA2 0.269 4.232 3.960 0.005 0.000 0.215 277 G HA3 0.269 4.232 3.960 0.005 0.000 0.215 277 G C 1.673 176.524 174.900 -0.083 0.000 1.156 277 G CA 0.556 45.631 45.100 -0.041 0.000 0.793 277 G HN 0.745 nan 8.290 nan 0.000 0.535 278 A N 1.028 123.715 122.820 -0.222 0.000 1.917 278 A HA -0.145 4.178 4.320 0.005 0.000 0.219 278 A C 2.118 179.596 177.584 -0.177 0.000 1.182 278 A CA 2.201 54.036 52.037 -0.337 0.000 0.633 278 A CB -0.527 17.965 19.000 -0.848 0.000 0.819 278 A HN 0.480 nan 8.150 nan 0.000 0.448 279 E N -0.289 119.781 120.200 -0.216 0.000 2.051 279 E HA -0.213 4.140 4.350 0.005 0.000 0.192 279 E C 1.993 178.683 176.600 0.150 0.000 0.991 279 E CA 1.464 57.965 56.400 0.168 0.000 0.799 279 E CB -0.110 29.670 29.700 0.133 0.000 0.748 279 E HN 0.630 nan 8.360 nan 0.000 0.449 280 K N 0.135 120.579 120.400 0.074 0.000 2.097 280 K HA -0.116 4.207 4.320 0.005 0.000 0.206 280 K C 2.129 178.784 176.600 0.091 0.000 1.049 280 K CA 1.260 57.595 56.287 0.079 0.000 0.933 280 K CB -0.059 32.477 32.500 0.059 0.000 0.717 280 K HN 0.234 nan 8.250 nan 0.000 0.442 281 I N 1.385 122.007 120.570 0.085 0.000 2.163 281 I HA -0.291 3.882 4.170 0.005 0.000 0.240 281 I C 2.448 178.623 176.117 0.098 0.000 1.081 281 I CA 0.979 62.332 61.300 0.089 0.000 1.353 281 I CB -0.372 37.671 38.000 0.071 0.000 1.054 281 I HN 0.313 nan 8.210 nan 0.000 0.407 282 N N 1.462 120.249 118.700 0.144 0.000 2.205 282 N HA -0.198 4.545 4.740 0.005 0.000 0.186 282 N C 1.829 177.384 175.510 0.074 0.000 1.015 282 N CA 1.635 54.757 53.050 0.121 0.000 0.862 282 N CB 0.148 38.747 38.487 0.187 0.000 0.986 282 N HN 0.358 nan 8.380 nan 0.000 0.429 283 A N 0.967 123.841 122.820 0.091 0.000 1.930 283 A HA -0.006 4.317 4.320 0.005 0.000 0.215 283 A C 2.351 179.969 177.584 0.056 0.000 1.176 283 A CA 0.653 52.731 52.037 0.067 0.000 0.632 283 A CB -0.386 18.663 19.000 0.081 0.000 0.819 283 A HN 0.305 nan 8.150 nan 0.000 0.445 284 M N -0.464 119.178 119.600 0.070 0.000 2.086 284 M HA -0.177 4.306 4.480 0.005 0.000 0.261 284 M C 2.547 178.860 176.300 0.022 0.000 1.067 284 M CA 1.513 56.852 55.300 0.065 0.000 1.116 284 M CB -0.365 32.295 32.600 0.101 0.000 1.348 284 M HN 0.503 nan 8.290 nan 0.000 0.407 285 A N -0.147 122.685 122.820 0.020 0.000 1.865 285 A HA -0.248 4.075 4.320 0.005 0.000 0.217 285 A C 1.920 179.495 177.584 -0.015 0.000 1.191 285 A CA 2.085 54.119 52.037 -0.005 0.000 0.623 285 A CB -0.935 18.065 19.000 0.000 0.000 0.826 285 A HN 0.578 nan 8.150 nan 0.000 0.444 286 E N -0.331 119.863 120.200 -0.010 0.000 2.160 286 E HA -0.164 4.189 4.350 0.005 0.000 0.195 286 E C 1.949 178.539 176.600 -0.016 0.000 0.991 286 E CA 1.015 57.403 56.400 -0.021 0.000 0.810 286 E CB -0.221 29.466 29.700 -0.022 0.000 0.742 286 E HN 0.575 nan 8.360 nan 0.000 0.466 287 A N -0.400 122.417 122.820 -0.005 0.000 2.119 287 A HA -0.081 4.242 4.320 0.005 0.000 0.216 287 A C 1.977 179.550 177.584 -0.019 0.000 1.152 287 A CA 0.814 52.849 52.037 -0.004 0.000 0.708 287 A CB -0.097 18.910 19.000 0.011 0.000 0.805 287 A HN 0.450 nan 8.150 nan 0.000 0.460 288 C N -1.391 117.890 119.300 -0.031 0.000 2.906 288 C HA 0.503 4.966 4.460 0.005 0.000 0.274 288 C C 1.771 176.739 174.990 -0.037 0.000 1.257 288 C CA -0.053 58.939 59.018 -0.044 0.000 1.695 288 C CB -0.840 26.859 27.740 -0.068 0.000 1.958 288 C HN 1.022 nan 8.230 nan 0.000 0.619 289 G N 1.146 109.927 108.800 -0.031 0.000 2.160 289 G HA2 -0.193 3.770 3.960 0.005 0.000 0.244 289 G HA3 -0.193 3.770 3.960 0.005 0.000 0.244 289 G C -0.149 174.730 174.900 -0.034 0.000 1.022 289 G CA 0.336 45.418 45.100 -0.031 0.000 0.741 289 G HN 0.432 nan 8.290 nan 0.000 0.508 290 V N 1.161 121.052 119.914 -0.037 0.000 2.334 290 V HA 0.381 4.504 4.120 0.005 0.000 0.281 290 V C 0.620 176.686 176.094 -0.047 0.000 1.016 290 V CA -0.931 61.345 62.300 -0.040 0.000 0.832 290 V CB 1.438 33.238 31.823 -0.037 0.000 0.999 290 V HN 0.428 nan 8.190 nan 0.000 0.439 291 E N 2.604 122.770 120.200 -0.057 0.000 2.371 291 E HA 0.397 4.750 4.350 0.005 0.000 0.257 291 E C -0.835 175.714 176.600 -0.085 0.000 1.134 291 E CA -0.378 55.975 56.400 -0.079 0.000 0.919 291 E CB 1.282 30.928 29.700 -0.090 0.000 1.025 291 E HN 0.606 nan 8.360 nan 0.000 0.438 292 C N 1.382 120.614 119.300 -0.114 0.000 2.707 292 C HA 0.511 4.974 4.460 0.005 0.000 0.313 292 C C -0.088 174.785 174.990 -0.195 0.000 1.209 292 C CA -0.685 58.266 59.018 -0.112 0.000 1.635 292 C CB 1.113 28.818 27.740 -0.059 0.000 2.206 292 C HN 0.735 nan 8.230 nan 0.000 0.485 293 M N 1.948 121.438 119.600 -0.184 0.000 2.472 293 M HA 0.687 5.170 4.480 0.005 0.000 0.331 293 M C -1.357 174.833 176.300 -0.183 0.000 1.170 293 M CA -0.228 54.909 55.300 -0.272 0.000 1.009 293 M CB 1.206 33.669 32.600 -0.229 0.000 1.672 293 M HN 0.501 nan 8.290 nan 0.000 0.453 294 V N 4.266 124.048 119.914 -0.220 0.000 2.384 294 V HA 0.745 4.868 4.120 0.005 0.000 0.287 294 V C 0.437 176.448 176.094 -0.137 0.000 1.020 294 V CA -0.366 61.925 62.300 -0.015 0.000 0.850 294 V CB 0.942 32.922 31.823 0.261 0.000 0.987 294 V HN 1.050 nan 8.190 nan 0.000 0.436 295 G N 3.233 112.032 108.800 -0.001 0.000 3.119 295 G HA2 0.849 4.812 3.960 0.005 0.000 0.206 295 G HA3 0.849 4.812 3.960 0.005 0.000 0.206 295 G C -0.398 174.618 174.900 0.192 0.000 1.313 295 G CA 0.112 45.221 45.100 0.015 0.000 1.010 295 G HN 0.945 nan 8.290 nan 0.000 0.578 296 S N -1.764 114.001 115.700 0.109 0.000 2.671 296 S HA 0.699 5.172 4.470 0.005 0.000 0.277 296 S C -0.268 174.326 174.600 -0.009 0.000 1.165 296 S CA -0.770 57.472 58.200 0.071 0.000 0.822 296 S CB 1.584 64.843 63.200 0.099 0.000 1.150 296 S HN 0.424 nan 8.310 nan 0.000 0.479 297 M N 0.699 120.281 119.600 -0.030 0.000 2.082 297 M HA 0.468 4.951 4.480 0.005 0.000 0.218 297 M C 0.169 176.399 176.300 -0.115 0.000 1.175 297 M CA -0.877 54.392 55.300 -0.052 0.000 0.985 297 M CB -0.587 31.996 32.600 -0.030 0.000 1.250 297 M HN 0.614 nan 8.290 nan 0.000 0.547 298 I N 1.837 122.317 120.570 -0.150 0.000 2.460 298 I HA 0.090 4.263 4.170 0.005 0.000 0.297 298 I C 0.226 176.284 176.117 -0.099 0.000 1.139 298 I CA 0.468 61.642 61.300 -0.211 0.000 1.340 298 I CB -1.557 36.303 38.000 -0.233 0.000 1.444 298 I HN 0.523 nan 8.210 nan 0.000 0.557 299 E N 3.011 123.162 120.200 -0.082 0.000 2.393 299 E HA 0.498 4.851 4.350 0.005 0.000 0.265 299 E C 0.102 176.699 176.600 -0.005 0.000 0.941 299 E CA -0.763 55.622 56.400 -0.024 0.000 0.801 299 E CB 1.862 31.552 29.700 -0.016 0.000 1.313 299 E HN 0.563 nan 8.360 nan 0.000 0.435 300 T N -2.097 112.486 114.554 0.049 0.000 2.852 300 T HA 0.194 4.547 4.350 0.005 0.000 0.281 300 T C 1.070 175.813 174.700 0.071 0.000 0.993 300 T CA -0.546 61.612 62.100 0.096 0.000 0.933 300 T CB 0.959 69.966 68.868 0.232 0.000 1.187 300 T HN 0.511 nan 8.240 nan 0.000 0.559 301 K N -0.655 119.814 120.400 0.114 0.000 2.218 301 K HA -0.119 4.203 4.320 0.005 0.000 0.205 301 K C 1.959 178.509 176.600 -0.085 0.000 1.046 301 K CA 1.218 57.541 56.287 0.059 0.000 0.933 301 K CB -0.442 32.127 32.500 0.115 0.000 0.728 301 K HN 0.539 nan 8.250 nan 0.000 0.454 302 L N -0.089 121.026 121.223 -0.180 0.000 2.005 302 L HA 0.025 4.367 4.340 0.005 0.000 0.207 302 L C 2.107 178.837 176.870 -0.233 0.000 1.072 302 L CA 2.369 56.960 54.840 -0.415 0.000 0.744 302 L CB -1.062 40.492 42.059 -0.842 0.000 0.895 302 L HN 0.157 nan 8.230 nan 0.000 0.433 303 G N -0.223 108.494 108.800 -0.138 0.000 2.421 303 G HA2 -0.117 3.846 3.960 0.005 0.000 0.217 303 G HA3 -0.117 3.846 3.960 0.005 0.000 0.217 303 G C 1.553 176.380 174.900 -0.121 0.000 1.143 303 G CA 0.721 45.763 45.100 -0.095 0.000 0.784 303 G HN 0.401 nan 8.290 nan 0.000 0.541 304 I N 1.337 121.824 120.570 -0.138 0.000 2.394 304 I HA -0.105 4.068 4.170 0.005 0.000 0.251 304 I C 2.750 178.639 176.117 -0.379 0.000 1.136 304 I CA 1.233 62.383 61.300 -0.249 0.000 1.425 304 I CB -0.943 36.981 38.000 -0.126 0.000 1.079 304 I HN 0.110 nan 8.210 nan 0.000 0.425 305 T N 1.181 115.591 114.554 -0.241 0.000 2.821 305 T HA -0.074 4.279 4.350 0.005 0.000 0.267 305 T C 2.063 176.692 174.700 -0.118 0.000 1.046 305 T CA 1.400 63.394 62.100 -0.178 0.000 1.139 305 T CB -0.123 68.647 68.868 -0.164 0.000 0.871 305 T HN 0.448 nan 8.240 nan 0.000 0.454 306 A N 1.315 124.046 122.820 -0.148 0.000 1.898 306 A HA 0.200 4.523 4.320 0.005 0.000 0.216 306 A C 2.592 180.164 177.584 -0.020 0.000 1.181 306 A CA 1.740 53.719 52.037 -0.096 0.000 0.620 306 A CB -0.975 17.976 19.000 -0.081 0.000 0.819 306 A HN 0.495 nan 8.150 nan 0.000 0.442 307 A N -0.335 122.435 122.820 -0.084 0.000 1.929 307 A HA 0.271 4.594 4.320 0.005 0.000 0.216 307 A C 2.441 180.025 177.584 -0.001 0.000 1.176 307 A CA 1.738 53.788 52.037 0.021 0.000 0.628 307 A CB -0.833 18.177 19.000 0.017 0.000 0.816 307 A HN 0.972 nan 8.150 nan 0.000 0.444 308 A N -1.221 121.373 122.820 -0.376 0.000 1.930 308 A HA -0.151 4.172 4.320 0.005 0.000 0.217 308 A C 2.012 179.580 177.584 -0.027 0.000 1.175 308 A CA 1.386 53.212 52.037 -0.351 0.000 0.627 308 A CB -0.908 17.758 19.000 -0.557 0.000 0.815 308 A HN 0.702 nan 8.150 nan 0.000 0.443 309 H N -2.450 116.584 119.070 -0.060 0.000 2.389 309 H HA -0.125 4.433 4.556 0.004 0.000 0.299 309 H C 1.976 177.406 175.328 0.170 0.000 1.081 309 H CA 1.793 57.882 56.048 0.069 0.000 1.345 309 H CB -0.185 29.640 29.762 0.105 0.000 1.393 309 H HN 0.623 nan 8.280 nan 0.000 0.520 310 F N 1.612 121.657 119.950 0.158 0.000 2.113 310 F HA -0.092 4.438 4.527 0.004 0.000 0.297 310 F C 2.533 178.435 175.800 0.169 0.000 1.103 310 F CA 1.169 59.239 58.000 0.116 0.000 1.248 310 F CB -0.505 38.517 39.000 0.037 0.000 0.999 310 F HN 0.027 nan 8.300 nan 0.000 0.475 311 A N 0.617 123.438 122.820 0.002 0.000 1.898 311 A HA 0.013 4.336 4.320 0.005 0.000 0.216 311 A C 2.389 180.046 177.584 0.121 0.000 1.181 311 A CA 1.623 53.687 52.037 0.045 0.000 0.620 311 A CB -1.586 17.762 19.000 0.581 0.000 0.819 311 A HN 0.515 nan 8.150 nan 0.000 0.442 312 A N 0.169 123.042 122.820 0.088 0.000 2.067 312 A HA -0.034 4.289 4.320 0.005 0.000 0.219 312 A C 2.399 180.076 177.584 0.155 0.000 1.158 312 A CA 2.045 54.105 52.037 0.039 0.000 0.661 312 A CB -0.732 18.152 19.000 -0.192 0.000 0.801 312 A HN 0.968 nan 8.150 nan 0.000 0.452 313 S N -1.025 114.744 115.700 0.116 0.000 2.461 313 S HA 0.059 4.532 4.470 0.005 0.000 0.228 313 S C 0.657 175.306 174.600 0.082 0.000 1.005 313 S CA 0.256 58.546 58.200 0.150 0.000 0.942 313 S CB 0.033 63.318 63.200 0.141 0.000 0.776 313 S HN 0.275 nan 8.310 nan 0.000 0.514 314 K N 1.442 121.804 120.400 -0.065 0.000 2.221 314 K HA 0.367 4.689 4.320 0.005 0.000 0.258 314 K C 0.586 177.017 176.600 -0.283 0.000 0.944 314 K CA -0.620 55.573 56.287 -0.158 0.000 0.823 314 K CB 1.562 33.908 32.500 -0.256 0.000 1.113 314 K HN 0.176 nan 8.250 nan 0.000 0.431 315 R N 1.678 121.852 120.500 -0.543 0.000 2.096 315 R HA -0.154 4.189 4.340 0.005 0.000 0.235 315 R C 1.100 177.137 176.300 -0.439 0.000 1.127 315 R CA 1.806 57.329 56.100 -0.961 0.000 0.968 315 R CB 0.076 29.806 30.300 -0.949 0.000 0.861 315 R HN 0.536 nan 8.270 nan 0.000 0.440 316 N N 0.096 118.631 118.700 -0.276 0.000 2.515 316 N HA 0.019 4.762 4.740 0.005 0.000 0.185 316 N C -0.367 175.040 175.510 -0.172 0.000 1.109 316 N CA 0.300 53.242 53.050 -0.179 0.000 0.903 316 N CB 0.155 38.570 38.487 -0.120 0.000 0.969 316 N HN 0.180 nan 8.380 nan 0.000 0.450 317 I N 0.577 121.028 120.570 -0.198 0.000 2.301 317 I HA 0.126 4.298 4.170 0.005 0.000 0.292 317 I C 0.732 176.680 176.117 -0.282 0.000 1.046 317 I CA -0.194 60.958 61.300 -0.246 0.000 1.282 317 I CB 1.402 39.258 38.000 -0.240 0.000 1.409 317 I HN 0.100 nan 8.210 nan 0.000 0.484 318 T N 2.154 116.466 114.554 -0.404 0.000 3.043 318 T HA 0.379 4.732 4.350 0.005 0.000 0.272 318 T C 0.590 174.952 174.700 -0.563 0.000 0.990 318 T CA -0.363 61.546 62.100 -0.318 0.000 0.897 318 T CB 0.253 69.040 68.868 -0.136 0.000 1.111 318 T HN 0.447 nan 8.240 nan 0.000 0.529 319 R N -0.007 119.888 120.500 -1.008 0.000 2.771 319 R HA 0.724 5.067 4.340 0.005 0.000 0.274 319 R C -1.910 173.620 176.300 -1.284 0.000 0.987 319 R CA -0.782 54.790 56.100 -0.881 0.000 0.908 319 R CB 1.836 31.905 30.300 -0.385 0.000 1.213 319 R HN 0.196 nan 8.270 nan 0.000 0.468 320 F N 0.001 119.792 119.950 -0.264 0.000 2.574 320 F HA 0.252 4.782 4.527 0.005 0.000 0.313 320 F C -0.357 175.110 175.800 -0.554 0.000 1.130 320 F CA -0.900 56.758 58.000 -0.570 0.000 0.936 320 F CB 2.116 40.845 39.000 -0.452 0.000 1.219 320 F HN 0.389 nan 8.300 nan 0.000 0.445 321 D N 2.680 122.670 120.400 -0.685 0.000 2.656 321 D HA 0.295 4.938 4.640 0.005 0.000 0.303 321 D C -1.162 175.016 176.300 -0.204 0.000 1.199 321 D CA -0.031 53.779 54.000 -0.316 0.000 0.797 321 D CB -0.141 40.535 40.800 -0.207 0.000 1.170 321 D HN 0.435 nan 8.370 nan 0.000 0.509 322 F N 1.101 121.097 119.950 0.077 0.000 2.848 322 F HA 0.211 4.742 4.527 0.006 0.000 0.321 322 F C 1.015 176.860 175.800 0.074 0.000 1.281 322 F CA -0.621 57.421 58.000 0.071 0.000 1.209 322 F CB 0.733 39.791 39.000 0.097 0.000 1.152 322 F HN 0.087 nan 8.300 nan 0.000 0.521 323 D N -0.137 120.279 120.400 0.026 0.000 2.379 323 D HA 0.055 4.698 4.640 0.005 0.000 0.208 323 D C 1.803 177.878 176.300 -0.374 0.000 1.065 323 D CA 0.326 54.144 54.000 -0.303 0.000 0.848 323 D CB 0.002 40.358 40.800 -0.741 0.000 0.949 323 D HN 0.244 nan 8.370 nan 0.000 0.509 324 A N 1.919 124.604 122.820 -0.226 0.000 1.892 324 A HA -0.105 4.218 4.320 0.005 0.000 0.218 324 A C -0.052 177.424 177.584 -0.180 0.000 1.188 324 A CA 1.573 53.453 52.037 -0.260 0.000 0.631 324 A CB -1.566 17.314 19.000 -0.200 0.000 0.822 324 A HN 0.265 nan 8.150 nan 0.000 0.447 325 P HA -0.079 nan 4.420 nan 0.000 0.220 325 P C 1.286 178.527 177.300 -0.098 0.000 1.148 325 P CA 0.713 63.794 63.100 -0.031 0.000 0.803 325 P CB -0.124 31.634 31.700 0.096 0.000 0.782 326 L N -2.036 119.064 121.223 -0.205 0.000 2.217 326 L HA -0.044 4.299 4.340 0.005 0.000 0.211 326 L C 2.305 179.129 176.870 -0.077 0.000 1.107 326 L CA 1.218 55.938 54.840 -0.201 0.000 0.783 326 L CB -0.799 41.107 42.059 -0.254 0.000 0.919 326 L HN -0.004 nan 8.230 nan 0.000 0.442 327 M N -0.245 119.287 119.600 -0.115 0.000 2.460 327 M HA -0.040 4.443 4.480 0.005 0.000 0.263 327 M C 0.427 176.717 176.300 -0.016 0.000 1.071 327 M CA 0.903 56.180 55.300 -0.040 0.000 1.096 327 M CB -0.074 32.458 32.600 -0.113 0.000 1.408 327 M HN 0.126 nan 8.290 nan 0.000 0.463 328 L N 0.371 121.574 121.223 -0.033 0.000 2.305 328 L HA 0.135 4.478 4.340 0.005 0.000 0.281 328 L C 1.360 178.231 176.870 0.001 0.000 1.085 328 L CA -0.307 54.526 54.840 -0.012 0.000 0.813 328 L CB 0.579 42.629 42.059 -0.016 0.000 1.157 328 L HN 0.081 nan 8.230 nan 0.000 0.436 329 K N 1.009 121.417 120.400 0.012 0.000 2.160 329 K HA -0.099 4.224 4.320 0.005 0.000 0.206 329 K C 0.128 176.731 176.600 0.005 0.000 1.047 329 K CA 1.128 57.423 56.287 0.014 0.000 0.930 329 K CB 0.184 32.696 32.500 0.019 0.000 0.720 329 K HN 0.692 nan 8.250 nan 0.000 0.450 330 T N 0.121 114.674 114.554 -0.002 0.000 2.893 330 T HA 0.080 4.433 4.350 0.005 0.000 0.293 330 T C -1.504 173.189 174.700 -0.012 0.000 1.027 330 T CA -0.901 61.193 62.100 -0.010 0.000 0.988 330 T CB 1.759 70.615 68.868 -0.021 0.000 1.043 330 T HN -0.020 nan 8.240 nan 0.000 0.461 331 D N 2.447 122.843 120.400 -0.007 0.000 2.339 331 D HA 0.197 4.840 4.640 0.005 0.000 0.241 331 D C 1.041 177.315 176.300 -0.043 0.000 1.183 331 D CA -0.491 53.512 54.000 0.006 0.000 0.859 331 D CB 1.093 41.911 40.800 0.031 0.000 1.067 331 D HN 0.390 nan 8.370 nan 0.000 0.484 332 V N 2.043 121.898 119.914 -0.098 0.000 3.342 332 V HA 0.446 4.569 4.120 0.005 0.000 0.322 332 V C -0.177 175.557 176.094 -0.600 0.000 1.370 332 V CA -0.236 61.879 62.300 -0.309 0.000 1.170 332 V CB -1.278 30.316 31.823 -0.381 0.000 1.101 332 V HN 0.228 nan 8.190 nan 0.000 0.442 333 F N 0.216 120.118 119.950 -0.080 0.000 2.588 333 F HA 0.586 5.115 4.527 0.003 0.000 0.310 333 F C -0.045 175.682 175.800 -0.122 0.000 1.082 333 F CA -0.892 57.021 58.000 -0.145 0.000 0.929 333 F CB 1.990 40.870 39.000 -0.201 0.000 1.254 333 F HN -0.061 nan 8.300 nan 0.000 0.455 334 N N 0.768 119.505 118.700 0.061 0.000 2.399 334 N HA 0.685 5.428 4.740 0.005 0.000 0.295 334 N C 0.022 175.514 175.510 -0.031 0.000 1.048 334 N CA 0.896 53.950 53.050 0.006 0.000 0.886 334 N CB 1.540 40.021 38.487 -0.011 0.000 1.185 334 N HN 0.960 nan 8.380 nan 0.000 0.487 335 G N 1.247 110.033 108.800 -0.025 0.000 2.512 335 G HA2 0.360 4.323 3.960 0.005 0.000 0.210 335 G HA3 0.360 4.323 3.960 0.005 0.000 0.210 335 G C 0.299 175.165 174.900 -0.057 0.000 1.295 335 G CA -0.224 44.849 45.100 -0.046 0.000 0.934 335 G HN 1.538 nan 8.290 nan 0.000 0.554 336 G N -1.190 107.565 108.800 -0.075 0.000 2.593 336 G HA2 0.290 4.253 3.960 0.005 0.000 0.237 336 G HA3 0.290 4.253 3.960 0.005 0.000 0.237 336 G C 0.470 175.334 174.900 -0.060 0.000 1.312 336 G CA 1.161 46.213 45.100 -0.079 0.000 0.896 336 G HN 2.543 nan 8.290 nan 0.000 0.574 337 I N -0.726 119.780 120.570 -0.106 0.000 2.823 337 I HA 0.688 4.861 4.170 0.005 0.000 0.290 337 I C 0.890 176.895 176.117 -0.187 0.000 1.091 337 I CA 0.257 61.444 61.300 -0.189 0.000 1.365 337 I CB 1.295 39.108 38.000 -0.312 0.000 1.427 337 I HN 1.097 nan 8.210 nan 0.000 0.583 338 T N 1.213 115.641 114.554 -0.210 0.000 2.887 338 T HA 0.608 4.961 4.350 0.005 0.000 0.288 338 T C -0.954 173.635 174.700 -0.186 0.000 1.021 338 T CA -0.590 61.440 62.100 -0.118 0.000 1.000 338 T CB 0.941 69.779 68.868 -0.048 0.000 1.034 338 T HN 0.473 nan 8.240 nan 0.000 0.467 339 Y N 0.775 121.068 120.300 -0.011 0.000 2.331 339 Y HA 0.599 5.152 4.550 0.005 0.000 0.338 339 Y C 0.737 176.629 175.900 -0.014 0.000 0.992 339 Y CA -0.757 57.342 58.100 -0.001 0.000 1.121 339 Y CB 2.090 40.584 38.460 0.056 0.000 1.184 339 Y HN 0.748 nan 8.280 nan 0.000 0.469 340 S N 3.099 118.857 115.700 0.097 0.000 2.601 340 S HA 0.592 5.065 4.470 0.005 0.000 0.312 340 S C 0.503 175.096 174.600 -0.013 0.000 1.107 340 S CA 0.188 58.412 58.200 0.039 0.000 1.129 340 S CB -0.409 62.788 63.200 -0.005 0.000 0.982 340 S HN 1.190 nan 8.310 nan 0.000 0.469 341 G N 4.087 112.874 108.800 -0.021 0.000 2.583 341 G HA2 -0.350 3.613 3.960 0.005 0.000 0.292 341 G HA3 -0.350 3.613 3.960 0.005 0.000 0.292 341 G C 1.136 175.777 174.900 -0.431 0.000 1.203 341 G CA 0.762 45.744 45.100 -0.197 0.000 0.987 341 G HN 1.693 nan 8.290 nan 0.000 0.554 342 S N -0.714 114.560 115.700 -0.709 0.000 2.562 342 S HA 0.307 4.780 4.470 0.005 0.000 0.221 342 S C 1.016 175.517 174.600 -0.166 0.000 0.975 342 S CA 1.560 59.356 58.200 -0.674 0.000 0.918 342 S CB -0.004 62.828 63.200 -0.613 0.000 0.772 342 S HN 0.990 nan 8.310 nan 0.000 0.531 343 T N 2.891 117.369 114.554 -0.127 0.000 2.817 343 T HA 0.525 4.878 4.350 0.005 0.000 0.293 343 T C -0.281 174.361 174.700 -0.096 0.000 0.964 343 T CA -0.225 61.816 62.100 -0.098 0.000 1.085 343 T CB 0.682 69.489 68.868 -0.102 0.000 0.921 343 T HN 0.252 nan 8.240 nan 0.000 0.502 344 I N 2.405 122.873 120.570 -0.169 0.000 2.412 344 I HA 0.334 4.507 4.170 0.005 0.000 0.296 344 I C 0.237 176.188 176.117 -0.278 0.000 0.987 344 I CA -0.415 60.717 61.300 -0.281 0.000 1.180 344 I CB 1.758 39.560 38.000 -0.329 0.000 1.340 344 I HN 0.509 nan 8.210 nan 0.000 0.455 345 S N 6.597 122.132 115.700 -0.275 0.000 2.473 345 S HA 0.558 5.030 4.470 0.005 0.000 0.307 345 S C -0.242 174.168 174.600 -0.315 0.000 1.094 345 S CA -0.792 57.252 58.200 -0.259 0.000 1.070 345 S CB 1.358 64.453 63.200 -0.175 0.000 1.019 345 S HN 0.352 nan 8.310 nan 0.000 0.480 346 M N 4.605 123.950 119.600 -0.425 0.000 2.233 346 M HA 0.341 4.824 4.480 0.005 0.000 0.350 346 M C -2.139 173.995 176.300 -0.276 0.000 1.176 346 M CA -2.700 52.274 55.300 -0.543 0.000 1.150 346 M CB -0.661 31.232 32.600 -1.179 0.000 1.530 346 M HN 0.338 nan 8.290 nan 0.000 0.459 347 P HA 0.273 nan 4.420 nan 0.000 0.276 347 P C 0.453 177.798 177.300 0.076 0.000 1.252 347 P CA -0.281 62.811 63.100 -0.013 0.000 0.802 347 P CB 0.562 32.283 31.700 0.035 0.000 1.035 348 G N -0.074 108.766 108.800 0.066 0.000 3.277 348 G HA2 0.040 4.003 3.960 0.005 0.000 0.243 348 G HA3 0.040 4.003 3.960 0.005 0.000 0.243 348 G C 0.451 175.389 174.900 0.063 0.000 1.107 348 G CA -0.054 45.093 45.100 0.079 0.000 0.771 348 G HN 0.451 nan 8.290 nan 0.000 0.544 349 K N 1.326 121.768 120.400 0.069 0.000 2.218 349 K HA 0.392 4.715 4.320 0.005 0.000 0.276 349 K C -2.360 174.279 176.600 0.066 0.000 1.022 349 K CA -1.675 54.643 56.287 0.052 0.000 0.946 349 K CB 0.938 33.465 32.500 0.044 0.000 1.000 349 K HN -0.117 nan 8.250 nan 0.000 0.468 350 P HA 0.006 nan 4.420 nan 0.000 0.267 350 P C 0.033 177.353 177.300 0.034 0.000 1.201 350 P CA 0.716 63.826 63.100 0.016 0.000 0.775 350 P CB 0.581 32.270 31.700 -0.019 0.000 0.854 351 G N 0.876 109.691 108.800 0.026 0.000 2.539 351 G HA2 -0.292 3.671 3.960 0.005 0.000 0.256 351 G HA3 -0.292 3.671 3.960 0.005 0.000 0.256 351 G C 0.674 175.550 174.900 -0.039 0.000 1.233 351 G CA 0.077 45.188 45.100 0.019 0.000 0.936 351 G HN 0.467 nan 8.290 nan 0.000 0.571 352 L N 1.525 122.670 121.223 -0.129 0.000 2.313 352 L HA 0.346 4.688 4.340 0.005 0.000 0.214 352 L C 2.555 179.334 176.870 -0.151 0.000 1.119 352 L CA 1.336 55.951 54.840 -0.374 0.000 0.809 352 L CB -0.466 41.439 42.059 -0.257 0.000 0.933 352 L HN 2.165 nan 8.230 nan 0.000 0.449 353 G N 0.136 108.914 108.800 -0.036 0.000 2.157 353 G HA2 -0.229 3.734 3.960 0.005 0.000 0.248 353 G HA3 -0.229 3.734 3.960 0.005 0.000 0.248 353 G C 0.286 175.143 174.900 -0.072 0.000 0.979 353 G CA -0.424 44.674 45.100 -0.004 0.000 0.650 353 G HN 0.136 nan 8.290 nan 0.000 0.529 354 I N 1.317 121.788 120.570 -0.165 0.000 2.452 354 I HA 0.258 4.431 4.170 0.005 0.000 0.287 354 I C 1.860 177.802 176.117 -0.293 0.000 1.079 354 I CA -0.133 60.962 61.300 -0.342 0.000 1.387 354 I CB 0.706 38.286 38.000 -0.700 0.000 1.404 354 I HN 0.057 nan 8.210 nan 0.000 0.522 355 I N 4.977 125.430 120.570 -0.196 0.000 2.400 355 I HA 0.117 4.290 4.170 0.005 0.000 0.248 355 I C 1.257 177.334 176.117 -0.066 0.000 1.109 355 I CA 0.677 61.938 61.300 -0.064 0.000 1.425 355 I CB 0.037 38.025 38.000 -0.020 0.000 1.094 355 I HN 0.784 nan 8.210 nan 0.000 0.425 356 G N -0.393 108.281 108.800 -0.209 0.000 2.323 356 G HA2 0.514 4.477 3.960 0.005 0.000 0.291 356 G HA3 0.514 4.477 3.960 0.005 0.000 0.291 356 G C -1.607 173.242 174.900 -0.084 0.000 1.278 356 G CA -0.246 44.743 45.100 -0.185 0.000 0.860 356 G HN 0.212 nan 8.290 nan 0.000 0.504 357 A N -0.462 122.340 122.820 -0.030 0.000 2.425 357 A HA 0.788 5.111 4.320 0.005 0.000 0.249 357 A C 1.122 178.639 177.584 -0.112 0.000 1.084 357 A CA 1.054 52.983 52.037 -0.180 0.000 0.781 357 A CB 0.119 19.037 19.000 -0.136 0.000 1.019 357 A HN 2.377 nan 8.150 nan 0.000 0.490 358 A N 0.000 122.727 122.820 -0.155 0.000 2.254 358 A HA 0.000 4.323 4.320 0.005 0.000 0.244 358 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 358 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486