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 3dwl_1_H DATA FIRST_RESID 2 DATA SEQUENCE ATSQVLHILP KPSYEHAFNS QRTEFVTTTA TNQVELYEQD GNGWKHARTF DATA SEQUENCE SDHDKIVTCV DWAPKSNRIV TCSQDRNAYV YXXXXXXTWK QTLVLLRLNR DATA SEQUENCE AATFVRWSPN EDKFAVGSGA RVISVCYFEX XXXWWVSKHL KRPLRSTILS DATA SEQUENCE LDWHPNNVLL AAGCADRKAY VLSAYVRDVD XKPEASVWGS RLPFNTVCAE DATA SEQUENCE YPSGGWVHAV GFSPSGNALA YAGHDSSVTI AYPSAPEQPP RALITVKLSQ DATA SEQUENCE LPLRSLLWAN ESAIVAAGYN YSPILLQGNE XXXAHTRDLD AGTSKTSFTH DATA SEQUENCE TGNTGEGREE XXXXXXXXXX XXXXXXXXXX XXXXXSSLPT VHQNMIATLR DATA SEQUENCE PYAGTPGNIT AFTSSGTDGR VVLWTL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.631 177.584 0.078 0.000 1.274 2 A CA 0.000 52.107 52.037 0.117 0.000 0.836 2 A CB 0.000 19.050 19.000 0.084 0.000 0.831 3 T N -0.268 114.318 114.554 0.054 0.000 2.879 3 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 3 T C -0.398 174.221 174.700 -0.135 0.000 0.993 3 T CA 0.479 62.559 62.100 -0.034 0.000 0.975 3 T CB 1.101 69.941 68.868 -0.047 0.000 0.981 3 T HN 1.580 nan 8.240 nan 0.000 0.439 4 S N 2.272 117.815 115.700 -0.262 0.000 2.707 4 S HA 0.698 5.168 4.470 -0.000 0.000 0.312 4 S C -0.286 173.996 174.600 -0.530 0.000 1.116 4 S CA -0.568 57.263 58.200 -0.615 0.000 1.078 4 S CB 0.733 63.401 63.200 -0.885 0.000 0.997 4 S HN 0.856 nan 8.310 nan 0.000 0.477 5 Q N 2.681 122.155 119.800 -0.544 0.000 2.333 5 Q HA 0.704 5.044 4.340 -0.000 0.000 0.268 5 Q C -0.745 175.011 176.000 -0.408 0.000 1.007 5 Q CA -0.807 54.766 55.803 -0.385 0.000 0.810 5 Q CB 1.353 29.924 28.738 -0.279 0.000 1.264 5 Q HN 0.806 nan 8.270 nan 0.000 0.452 6 V N 5.793 125.511 119.914 -0.327 0.000 2.439 6 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 6 V C 0.670 176.663 176.094 -0.168 0.000 1.040 6 V CA 0.449 62.583 62.300 -0.277 0.000 1.002 6 V CB 0.152 31.836 31.823 -0.232 0.000 1.000 6 V HN 1.012 nan 8.190 nan 0.000 0.477 7 L N 3.556 124.684 121.223 -0.159 0.000 2.034 7 L HA 0.334 4.674 4.340 -0.000 0.000 0.203 7 L C 1.358 178.283 176.870 0.091 0.000 1.074 7 L CA 1.619 56.470 54.840 0.019 0.000 0.748 7 L CB -0.550 41.476 42.059 -0.055 0.000 0.905 7 L HN 0.959 nan 8.230 nan 0.000 0.439 8 H N -1.582 117.438 119.070 -0.084 0.000 3.046 8 H HA 0.706 5.262 4.556 -0.000 0.000 0.363 8 H C -0.715 174.551 175.328 -0.104 0.000 1.203 8 H CA -0.381 55.638 56.048 -0.049 0.000 1.169 8 H CB 0.738 30.480 29.762 -0.034 0.000 1.851 8 H HN 0.068 nan 8.280 nan 0.000 0.546 9 I N 1.792 122.322 120.570 -0.067 0.000 2.291 9 I HA 0.814 4.984 4.170 -0.000 0.000 0.290 9 I C 1.010 177.102 176.117 -0.042 0.000 1.050 9 I CA -0.287 60.978 61.300 -0.057 0.000 1.245 9 I CB -0.339 37.634 38.000 -0.044 0.000 1.405 9 I HN 1.532 nan 8.210 nan 0.000 0.478 10 L N 5.226 126.423 121.223 -0.044 0.000 2.417 10 L HA 0.841 5.181 4.340 -0.000 0.000 0.268 10 L C 0.009 176.887 176.870 0.014 0.000 1.158 10 L CA -0.552 54.268 54.840 -0.032 0.000 0.819 10 L CB -0.400 41.639 42.059 -0.034 0.000 1.112 10 L HN 0.776 nan 8.230 nan 0.000 0.458 11 P HA 0.138 nan 4.420 nan 0.000 0.215 11 P C 0.579 177.898 177.300 0.031 0.000 1.157 11 P CA 2.682 65.806 63.100 0.040 0.000 0.868 11 P CB -0.085 31.647 31.700 0.053 0.000 0.788 12 K N -1.980 118.440 120.400 0.033 0.000 2.208 12 K HA 0.725 5.045 4.320 -0.000 0.000 0.247 12 K C -2.282 174.332 176.600 0.025 0.000 0.953 12 K CA -1.091 55.210 56.287 0.024 0.000 0.837 12 K CB 0.141 32.651 32.500 0.016 0.000 1.131 12 K HN 0.402 nan 8.250 nan 0.000 0.431 13 P HA 0.421 nan 4.420 nan 0.000 0.256 13 P C 0.157 177.469 177.300 0.020 0.000 1.173 13 P CA 1.356 64.470 63.100 0.023 0.000 0.768 13 P CB -0.587 31.124 31.700 0.020 0.000 0.758 14 S N 1.235 116.952 115.700 0.029 0.000 2.429 14 S HA 0.609 5.079 4.470 -0.000 0.000 0.302 14 S C 0.910 175.525 174.600 0.026 0.000 1.115 14 S CA 0.093 58.311 58.200 0.030 0.000 1.095 14 S CB 0.156 63.386 63.200 0.049 0.000 0.987 14 S HN 0.682 nan 8.310 nan 0.000 0.474 15 Y N -0.439 119.871 120.300 0.016 0.000 2.478 15 Y HA 0.638 5.187 4.550 -0.000 0.000 0.261 15 Y C 0.830 176.747 175.900 0.028 0.000 1.127 15 Y CA 0.956 59.066 58.100 0.016 0.000 1.288 15 Y CB -0.851 37.617 38.460 0.015 0.000 1.084 15 Y HN 1.222 nan 8.280 nan 0.000 0.530 16 E N -0.704 119.513 120.200 0.028 0.000 2.499 16 E HA 0.502 4.852 4.350 -0.000 0.000 0.327 16 E C -0.661 175.975 176.600 0.060 0.000 0.929 16 E CA -0.125 56.298 56.400 0.038 0.000 0.788 16 E CB -1.388 28.306 29.700 -0.011 0.000 1.452 16 E HN 1.728 nan 8.360 nan 0.000 0.387 17 H N -0.056 119.079 119.070 0.108 0.000 2.771 17 H HA 0.857 5.413 4.556 -0.000 0.000 0.364 17 H C 0.524 175.949 175.328 0.163 0.000 1.133 17 H CA -0.083 56.052 56.048 0.145 0.000 1.423 17 H CB 1.436 31.309 29.762 0.185 0.000 1.425 17 H HN 1.909 nan 8.280 nan 0.000 0.606 18 A N 2.235 125.140 122.820 0.141 0.000 2.547 18 A HA 0.552 4.872 4.320 -0.000 0.000 0.279 18 A C -1.186 176.474 177.584 0.126 0.000 1.088 18 A CA -0.529 51.641 52.037 0.221 0.000 0.796 18 A CB 0.295 19.458 19.000 0.272 0.000 1.308 18 A HN 0.633 nan 8.150 nan 0.000 0.415 19 F N 2.708 122.718 119.950 0.099 0.000 2.378 19 F HA 0.375 4.902 4.527 -0.000 0.000 0.325 19 F C 1.426 176.923 175.800 -0.505 0.000 1.097 19 F CA -0.137 57.800 58.000 -0.105 0.000 1.079 19 F CB 1.168 40.170 39.000 0.004 0.000 1.240 19 F HN 0.764 nan 8.300 nan 0.000 0.519 20 N N 0.717 118.976 118.700 -0.735 0.000 2.328 20 N HA 0.129 4.869 4.740 -0.000 0.000 0.277 20 N C 0.995 176.299 175.510 -0.344 0.000 1.286 20 N CA 0.406 52.782 53.050 -1.124 0.000 0.949 20 N CB -0.337 37.531 38.487 -1.031 0.000 1.136 20 N HN 0.726 nan 8.380 nan 0.000 0.550 21 S N -0.488 115.110 115.700 -0.171 0.000 2.353 21 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 21 S C 1.651 176.212 174.600 -0.065 0.000 1.035 21 S CA 1.961 60.134 58.200 -0.045 0.000 1.025 21 S CB -0.762 62.455 63.200 0.028 0.000 0.902 21 S HN 0.771 nan 8.310 nan 0.000 0.440 22 Q N -0.295 119.475 119.800 -0.049 0.000 2.280 22 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 22 Q C -0.634 175.327 176.000 -0.065 0.000 0.890 22 Q CA -0.232 55.539 55.803 -0.053 0.000 0.947 22 Q CB 0.257 28.988 28.738 -0.010 0.000 1.081 22 Q HN 0.491 nan 8.270 nan 0.000 0.502 23 R N 0.788 121.257 120.500 -0.051 0.000 3.209 23 R HA -0.129 4.211 4.340 -0.000 0.000 0.252 23 R C 0.241 176.720 176.300 0.298 0.000 0.958 23 R CA 1.249 57.388 56.100 0.064 0.000 0.651 23 R CB -3.100 26.965 30.300 -0.392 0.000 1.142 23 R HN 0.647 nan 8.270 nan 0.000 0.441 24 T N -4.720 110.013 114.554 0.298 0.000 2.975 24 T HA 0.327 4.677 4.350 -0.000 0.000 0.257 24 T C 0.546 175.569 174.700 0.538 0.000 1.003 24 T CA 0.690 62.998 62.100 0.348 0.000 0.932 24 T CB 0.764 69.734 68.868 0.169 0.000 1.087 24 T HN 0.640 nan 8.240 nan 0.000 0.512 25 E N 1.027 121.473 120.200 0.410 0.000 2.340 25 E HA 0.689 5.039 4.350 -0.000 0.000 0.273 25 E C -1.257 175.357 176.600 0.024 0.000 0.891 25 E CA -1.353 55.239 56.400 0.321 0.000 0.757 25 E CB 1.729 31.555 29.700 0.210 0.000 1.231 25 E HN 0.606 nan 8.360 nan 0.000 0.439 26 F N -0.379 119.397 119.950 -0.290 0.000 2.631 26 F HA 0.790 5.317 4.527 -0.000 0.000 0.308 26 F C -0.568 175.110 175.800 -0.204 0.000 1.097 26 F CA -1.274 56.356 58.000 -0.617 0.000 0.952 26 F CB 1.034 38.955 39.000 -1.797 0.000 1.307 26 F HN 0.665 nan 8.300 nan 0.000 0.450 27 V N 0.100 119.915 119.914 -0.166 0.000 2.881 27 V HA 0.975 5.095 4.120 -0.000 0.000 0.316 27 V C -0.168 175.841 176.094 -0.142 0.000 1.070 27 V CA 0.259 62.433 62.300 -0.211 0.000 0.976 27 V CB 1.052 32.816 31.823 -0.098 0.000 1.038 27 V HN 1.336 nan 8.190 nan 0.000 0.446 28 T N -0.824 113.645 114.554 -0.142 0.000 2.529 28 T HA 0.722 5.072 4.350 -0.000 0.000 0.224 28 T C 0.122 174.785 174.700 -0.061 0.000 0.791 28 T CA 0.062 62.137 62.100 -0.041 0.000 1.241 28 T CB 1.288 70.164 68.868 0.013 0.000 1.554 28 T HN 1.560 nan 8.240 nan 0.000 0.491 29 T N 0.630 115.163 114.554 -0.036 0.000 3.172 29 T HA 0.462 4.812 4.350 -0.000 0.000 0.320 29 T C 0.066 174.748 174.700 -0.030 0.000 1.085 29 T CA -0.041 62.029 62.100 -0.051 0.000 1.052 29 T CB 1.270 70.107 68.868 -0.052 0.000 1.107 29 T HN 0.942 nan 8.240 nan 0.000 0.458 30 T N 1.832 116.361 114.554 -0.041 0.000 3.366 30 T HA 0.480 4.829 4.350 -0.000 0.000 0.249 30 T C 1.567 176.253 174.700 -0.023 0.000 1.028 30 T CA 0.199 62.285 62.100 -0.024 0.000 0.938 30 T CB -0.691 68.158 68.868 -0.031 0.000 1.046 30 T HN 1.849 nan 8.240 nan 0.000 0.587 31 A N -0.356 122.448 122.820 -0.027 0.000 2.744 31 A HA -0.162 4.158 4.320 -0.000 0.000 0.300 31 A C 0.819 178.385 177.584 -0.031 0.000 1.512 31 A CA 1.461 53.483 52.037 -0.025 0.000 0.851 31 A CB -2.378 16.616 19.000 -0.009 0.000 0.987 31 A HN 0.801 nan 8.150 nan 0.000 0.507 32 T N -1.866 112.662 114.554 -0.043 0.000 2.618 32 T HA 0.479 4.829 4.350 -0.000 0.000 0.286 32 T C 1.451 176.113 174.700 -0.063 0.000 1.027 32 T CA 0.164 62.238 62.100 -0.043 0.000 1.063 32 T CB 0.360 69.210 68.868 -0.031 0.000 1.440 32 T HN 0.585 nan 8.240 nan 0.000 0.505 33 N N 0.388 119.059 118.700 -0.049 0.000 2.453 33 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 33 N C 0.405 175.887 175.510 -0.047 0.000 1.041 33 N CA 0.573 53.596 53.050 -0.044 0.000 0.900 33 N CB -0.165 38.322 38.487 0.000 0.000 0.961 33 N HN 0.426 nan 8.380 nan 0.000 0.443 34 Q N 0.302 120.064 119.800 -0.063 0.000 2.260 34 Q HA 0.518 4.858 4.340 -0.000 0.000 0.238 34 Q C -0.820 175.112 176.000 -0.113 0.000 0.948 34 Q CA -0.408 55.343 55.803 -0.087 0.000 0.895 34 Q CB 2.129 30.814 28.738 -0.087 0.000 1.218 34 Q HN -0.041 nan 8.270 nan 0.000 0.470 35 V N 2.024 121.843 119.914 -0.159 0.000 2.588 35 V HA 0.321 4.441 4.120 -0.000 0.000 0.304 35 V C -0.551 175.383 176.094 -0.267 0.000 1.042 35 V CA -0.950 61.229 62.300 -0.202 0.000 0.877 35 V CB 1.850 33.528 31.823 -0.242 0.000 0.996 35 V HN 0.657 nan 8.190 nan 0.000 0.425 36 E N 2.969 123.014 120.200 -0.259 0.000 2.313 36 E HA 0.733 5.083 4.350 -0.000 0.000 0.272 36 E C -0.359 175.951 176.600 -0.482 0.000 1.038 36 E CA -0.216 55.956 56.400 -0.381 0.000 0.863 36 E CB 1.772 31.300 29.700 -0.286 0.000 1.060 36 E HN 0.731 nan 8.360 nan 0.000 0.402 37 L N 2.999 123.848 121.223 -0.624 0.000 2.381 37 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 37 L C -1.136 175.372 176.870 -0.605 0.000 0.988 37 L CA -0.913 53.615 54.840 -0.520 0.000 0.824 37 L CB 0.690 42.494 42.059 -0.425 0.000 1.263 37 L HN 0.499 nan 8.230 nan 0.000 0.410 38 Y N 0.751 120.802 120.300 -0.416 0.000 2.376 38 Y HA 0.674 5.224 4.550 -0.000 0.000 0.340 38 Y C 0.665 176.699 175.900 0.224 0.000 0.965 38 Y CA -0.216 57.785 58.100 -0.166 0.000 1.078 38 Y CB 1.744 39.987 38.460 -0.362 0.000 1.193 38 Y HN 0.936 nan 8.280 nan 0.000 0.452 39 E N 0.518 120.989 120.200 0.452 0.000 2.212 39 E HA 0.665 5.015 4.350 -0.000 0.000 0.270 39 E C -0.400 176.456 176.600 0.427 0.000 0.956 39 E CA -0.703 55.966 56.400 0.449 0.000 0.825 39 E CB 0.890 30.741 29.700 0.252 0.000 1.167 39 E HN 0.728 nan 8.360 nan 0.000 0.400 40 Q N 1.564 121.441 119.800 0.128 0.000 2.348 40 Q HA 0.351 4.691 4.340 -0.000 0.000 0.251 40 Q C -0.453 175.441 176.000 -0.176 0.000 1.113 40 Q CA 0.019 55.594 55.803 -0.380 0.000 0.902 40 Q CB -0.096 28.243 28.738 -0.665 0.000 1.333 40 Q HN 0.619 nan 8.270 nan 0.000 0.457 41 D N 1.739 122.068 120.400 -0.118 0.000 2.344 41 D HA 0.559 5.199 4.640 -0.000 0.000 0.239 41 D C 0.930 177.173 176.300 -0.096 0.000 1.064 41 D CA 0.948 54.913 54.000 -0.058 0.000 0.829 41 D CB 1.144 41.958 40.800 0.024 0.000 1.129 41 D HN 0.878 nan 8.370 nan 0.000 0.506 42 G N 4.980 113.725 108.800 -0.093 0.000 2.550 42 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.277 42 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.277 42 G C 0.864 175.677 174.900 -0.144 0.000 1.190 42 G CA 0.534 45.580 45.100 -0.090 0.000 0.971 42 G HN 0.591 nan 8.290 nan 0.000 0.559 43 N N 1.034 119.660 118.700 -0.122 0.000 2.368 43 N HA 0.330 5.070 4.740 -0.000 0.000 0.176 43 N C 1.604 176.995 175.510 -0.198 0.000 1.021 43 N CA 1.390 54.354 53.050 -0.144 0.000 0.888 43 N CB -0.001 38.434 38.487 -0.086 0.000 0.995 43 N HN 0.830 nan 8.380 nan 0.000 0.437 44 G N -0.913 107.800 108.800 -0.146 0.000 2.630 44 G HA2 0.448 4.408 3.960 -0.000 0.000 0.223 44 G HA3 0.448 4.408 3.960 -0.000 0.000 0.223 44 G C -1.087 173.666 174.900 -0.244 0.000 1.434 44 G CA -0.487 44.568 45.100 -0.075 0.000 1.057 44 G HN 0.119 nan 8.290 nan 0.000 0.570 45 W N -2.409 118.938 121.300 0.077 0.000 2.975 45 W HA 0.698 5.358 4.660 -0.000 0.000 0.342 45 W C 0.193 176.820 176.519 0.181 0.000 1.168 45 W CA -0.326 57.115 57.345 0.160 0.000 1.141 45 W CB 1.545 31.147 29.460 0.238 0.000 1.445 45 W HN 0.758 nan 8.180 nan 0.000 0.560 46 K N -1.088 119.618 120.400 0.510 0.000 2.512 46 K HA 0.755 5.075 4.320 -0.000 0.000 0.263 46 K C -0.579 176.251 176.600 0.384 0.000 0.966 46 K CA -0.412 56.105 56.287 0.384 0.000 0.851 46 K CB -0.317 32.305 32.500 0.204 0.000 1.395 46 K HN 1.238 nan 8.250 nan 0.000 0.440 47 H N -0.875 118.299 119.070 0.172 0.000 2.790 47 H HA 0.687 5.243 4.556 -0.000 0.000 0.358 47 H C 1.096 176.347 175.328 -0.128 0.000 1.103 47 H CA 0.753 56.693 56.048 -0.179 0.000 1.426 47 H CB 1.183 30.856 29.762 -0.148 0.000 1.424 47 H HN 1.344 nan 8.280 nan 0.000 0.599 48 A N 1.233 123.912 122.820 -0.236 0.000 1.876 48 A HA 0.509 4.829 4.320 -0.000 0.000 0.193 48 A C 2.217 179.727 177.584 -0.123 0.000 1.883 48 A CA 1.581 53.551 52.037 -0.112 0.000 1.052 48 A CB -0.724 18.245 19.000 -0.052 0.000 1.049 48 A HN 1.142 nan 8.150 nan 0.000 0.615 49 R N -0.402 119.969 120.500 -0.215 0.000 2.107 49 R HA 0.465 4.805 4.340 -0.000 0.000 0.195 49 R C 1.239 177.410 176.300 -0.215 0.000 1.214 49 R CA 2.342 58.325 56.100 -0.195 0.000 1.129 49 R CB -1.428 28.696 30.300 -0.294 0.000 1.045 49 R HN 2.044 nan 8.270 nan 0.000 0.489 50 T N -3.324 111.053 114.554 -0.296 0.000 0.915 50 T HA 0.074 4.424 4.350 -0.000 0.000 0.734 50 T C -0.191 174.377 174.700 -0.221 0.000 0.985 50 T CA 0.422 62.369 62.100 -0.255 0.000 3.878 50 T CB -2.673 66.082 68.868 -0.188 0.000 2.195 50 T HN 1.806 nan 8.240 nan 0.000 0.387 51 F N 2.932 122.726 119.950 -0.260 0.000 2.350 51 F HA 0.737 5.264 4.527 -0.000 0.000 0.365 51 F C 1.328 177.042 175.800 -0.142 0.000 1.122 51 F CA -0.623 57.249 58.000 -0.214 0.000 1.139 51 F CB 0.845 39.638 39.000 -0.344 0.000 1.220 51 F HN 0.923 nan 8.300 nan 0.000 0.499 52 S N 0.496 116.131 115.700 -0.108 0.000 2.406 52 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 52 S C 0.645 175.187 174.600 -0.096 0.000 1.030 52 S CA 0.720 58.870 58.200 -0.083 0.000 0.958 52 S CB -0.382 62.783 63.200 -0.059 0.000 0.811 52 S HN 0.890 nan 8.310 nan 0.000 0.489 53 D N 2.650 122.942 120.400 -0.180 0.000 2.570 53 D HA -0.032 4.607 4.640 -0.000 0.000 0.243 53 D C -0.088 175.948 176.300 -0.441 0.000 1.171 53 D CA 0.938 54.747 54.000 -0.319 0.000 0.879 53 D CB -0.057 40.453 40.800 -0.484 0.000 1.143 53 D HN 0.279 nan 8.370 nan 0.000 0.511 54 H N 0.788 119.774 119.070 -0.140 0.000 2.818 54 H HA -0.028 4.528 4.556 -0.000 0.000 0.236 54 H C -0.365 174.966 175.328 0.005 0.000 1.257 54 H CA -0.584 55.450 56.048 -0.023 0.000 1.669 54 H CB 0.410 30.132 29.762 -0.068 0.000 1.741 54 H HN 0.415 nan 8.280 nan 0.000 0.455 55 D N 1.121 121.653 120.400 0.220 0.000 2.566 55 D HA 0.057 4.697 4.640 -0.000 0.000 0.253 55 D C 1.436 177.773 176.300 0.062 0.000 0.992 55 D CA 1.140 55.206 54.000 0.111 0.000 0.940 55 D CB 0.936 41.798 40.800 0.103 0.000 1.095 55 D HN 0.533 nan 8.370 nan 0.000 0.480 56 K N 1.428 121.856 120.400 0.047 0.000 2.711 56 K HA 0.513 4.833 4.320 -0.000 0.000 0.305 56 K C 0.654 177.225 176.600 -0.048 0.000 0.974 56 K CA -0.179 56.107 56.287 -0.001 0.000 1.394 56 K CB -0.914 31.585 32.500 -0.002 0.000 1.670 56 K HN 0.149 nan 8.250 nan 0.000 0.748 57 I N 0.234 120.763 120.570 -0.069 0.000 2.321 57 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 57 I C -0.220 175.811 176.117 -0.143 0.000 0.998 57 I CA -1.241 60.006 61.300 -0.088 0.000 1.227 57 I CB 1.506 39.475 38.000 -0.052 0.000 1.368 57 I HN 0.147 nan 8.210 nan 0.000 0.466 58 V N 6.013 125.817 119.914 -0.184 0.000 2.585 58 V HA 0.065 4.185 4.120 -0.000 0.000 0.296 58 V C 1.030 177.045 176.094 -0.132 0.000 1.035 58 V CA 0.323 62.487 62.300 -0.228 0.000 1.084 58 V CB 0.748 32.440 31.823 -0.217 0.000 0.953 58 V HN 1.023 nan 8.190 nan 0.000 0.483 59 T N 2.872 117.356 114.554 -0.118 0.000 3.074 59 T HA 0.097 4.447 4.350 -0.000 0.000 0.182 59 T C 0.625 175.280 174.700 -0.076 0.000 0.747 59 T CA 0.026 62.088 62.100 -0.063 0.000 1.884 59 T CB 0.129 68.982 68.868 -0.025 0.000 2.388 59 T HN 0.632 nan 8.240 nan 0.000 0.421 60 C N 2.416 121.655 119.300 -0.103 0.000 2.466 60 C HA 0.747 5.207 4.460 -0.000 0.000 0.379 60 C C -0.298 174.571 174.990 -0.200 0.000 1.251 60 C CA -0.297 58.598 59.018 -0.205 0.000 2.263 60 C CB -0.446 27.033 27.740 -0.435 0.000 2.511 60 C HN 0.464 nan 8.230 nan 0.000 0.573 61 V N 5.068 124.869 119.914 -0.188 0.000 2.925 61 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 61 V C -0.822 175.211 176.094 -0.102 0.000 1.104 61 V CA -0.454 61.760 62.300 -0.145 0.000 0.954 61 V CB 2.064 33.829 31.823 -0.096 0.000 1.022 61 V HN 0.888 nan 8.190 nan 0.000 0.427 62 D N 1.256 121.610 120.400 -0.076 0.000 2.756 62 D HA 0.301 4.941 4.640 -0.000 0.000 0.226 62 D C -1.927 174.610 176.300 0.395 0.000 1.186 62 D CA -0.356 53.714 54.000 0.117 0.000 0.845 62 D CB 2.767 43.569 40.800 0.003 0.000 1.610 62 D HN 0.508 nan 8.370 nan 0.000 0.465 63 W N 3.188 124.696 121.300 0.346 0.000 2.411 63 W HA 0.652 5.311 4.660 -0.000 0.000 0.317 63 W C -1.081 175.587 176.519 0.248 0.000 1.030 63 W CA -1.013 56.530 57.345 0.330 0.000 1.239 63 W CB 1.177 30.748 29.460 0.185 0.000 1.304 63 W HN 0.430 nan 8.180 nan 0.000 0.437 64 A N 9.492 132.444 122.820 0.219 0.000 2.404 64 A HA 0.320 4.640 4.320 -0.000 0.000 0.273 64 A C -1.327 176.332 177.584 0.125 0.000 1.144 64 A CA -0.951 50.874 52.037 -0.354 0.000 0.806 64 A CB 0.368 18.584 19.000 -1.307 0.000 1.080 64 A HN 0.489 nan 8.150 nan 0.000 0.509 65 P HA -0.209 nan 4.420 nan 0.000 0.210 65 P C 1.655 179.009 177.300 0.089 0.000 1.185 65 P CA 2.723 65.888 63.100 0.109 0.000 0.924 65 P CB 0.101 31.833 31.700 0.054 0.000 0.786 66 K N -0.137 120.272 120.400 0.015 0.000 2.116 66 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 66 K C 2.297 178.899 176.600 0.005 0.000 1.052 66 K CA 1.767 58.061 56.287 0.012 0.000 0.952 66 K CB -1.560 30.934 32.500 -0.010 0.000 0.729 66 K HN 0.154 nan 8.250 nan 0.000 0.446 67 S N 0.588 116.254 115.700 -0.057 0.000 2.428 67 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 67 S C 1.218 175.816 174.600 -0.002 0.000 1.014 67 S CA 0.575 58.730 58.200 -0.074 0.000 0.957 67 S CB -0.182 62.893 63.200 -0.208 0.000 0.784 67 S HN 0.722 nan 8.310 nan 0.000 0.499 68 N N -0.091 118.663 118.700 0.091 0.000 2.961 68 N HA -0.236 4.504 4.740 -0.000 0.000 0.223 68 N C 0.364 175.888 175.510 0.024 0.000 0.866 68 N CA 0.921 54.147 53.050 0.294 0.000 1.030 68 N CB -1.121 37.547 38.487 0.302 0.000 1.037 68 N HN 0.547 nan 8.380 nan 0.000 0.608 69 R N 1.535 122.001 120.500 -0.056 0.000 2.590 69 R HA 0.532 4.872 4.340 -0.000 0.000 0.274 69 R C 0.522 176.819 176.300 -0.006 0.000 1.061 69 R CA 0.697 56.803 56.100 0.010 0.000 1.081 69 R CB -0.351 29.989 30.300 0.065 0.000 0.984 69 R HN 0.447 nan 8.270 nan 0.000 0.448 70 I N -1.253 119.343 120.570 0.043 0.000 2.797 70 I HA 0.824 4.994 4.170 -0.000 0.000 0.307 70 I C -0.552 175.669 176.117 0.173 0.000 1.033 70 I CA -1.187 60.136 61.300 0.037 0.000 1.071 70 I CB 2.487 40.205 38.000 -0.471 0.000 1.255 70 I HN 0.424 nan 8.210 nan 0.000 0.445 71 V N 3.871 123.750 119.914 -0.058 0.000 2.525 71 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 71 V C -0.349 175.592 176.094 -0.256 0.000 1.034 71 V CA 0.146 62.224 62.300 -0.369 0.000 0.863 71 V CB 2.087 33.164 31.823 -1.243 0.000 0.999 71 V HN 0.981 nan 8.190 nan 0.000 0.423 72 T N 3.567 118.085 114.554 -0.061 0.000 2.977 72 T HA 0.422 4.772 4.350 -0.000 0.000 0.346 72 T C -0.053 174.714 174.700 0.112 0.000 1.140 72 T CA -0.400 61.716 62.100 0.026 0.000 1.040 72 T CB 0.183 69.134 68.868 0.137 0.000 1.046 72 T HN 1.126 nan 8.240 nan 0.000 0.494 73 C N 2.133 121.415 119.300 -0.029 0.000 2.534 73 C HA 0.907 5.367 4.460 -0.000 0.000 0.385 73 C C 0.535 175.482 174.990 -0.072 0.000 1.264 73 C CA -0.391 58.630 59.018 0.005 0.000 2.342 73 C CB 0.421 28.148 27.740 -0.022 0.000 2.564 73 C HN 1.019 nan 8.230 nan 0.000 0.603 74 S N 0.589 116.244 115.700 -0.075 0.000 2.720 74 S HA 0.399 4.869 4.470 -0.000 0.000 0.287 74 S C 0.047 174.605 174.600 -0.071 0.000 1.168 74 S CA -0.537 57.548 58.200 -0.191 0.000 0.832 74 S CB 1.515 64.369 63.200 -0.576 0.000 1.166 74 S HN 0.864 nan 8.310 nan 0.000 0.493 75 Q N 0.564 120.319 119.800 -0.075 0.000 2.408 75 Q HA 0.027 4.367 4.340 -0.000 0.000 0.214 75 Q C -0.336 175.666 176.000 0.004 0.000 0.957 75 Q CA 0.422 56.209 55.803 -0.027 0.000 0.965 75 Q CB -0.278 28.442 28.738 -0.029 0.000 0.991 75 Q HN 0.484 nan 8.270 nan 0.000 0.505 76 D N 0.269 120.686 120.400 0.028 0.000 2.349 76 D HA 0.034 4.674 4.640 -0.000 0.000 0.215 76 D C 0.259 176.615 176.300 0.094 0.000 1.016 76 D CA 0.097 54.159 54.000 0.103 0.000 0.870 76 D CB 0.321 41.278 40.800 0.262 0.000 0.917 76 D HN 0.137 nan 8.370 nan 0.000 0.524 77 R N -1.060 119.481 120.500 0.069 0.000 3.840 77 R HA -0.158 4.182 4.340 -0.000 0.000 0.464 77 R C -0.243 176.100 176.300 0.072 0.000 0.986 77 R CA 1.203 57.340 56.100 0.061 0.000 1.305 77 R CB -2.280 28.053 30.300 0.056 0.000 1.950 77 R HN 0.461 nan 8.270 nan 0.000 0.526 78 N N -0.602 118.156 118.700 0.098 0.000 2.774 78 N HA 0.754 5.494 4.740 -0.000 0.000 0.264 78 N C -0.963 174.624 175.510 0.127 0.000 1.415 78 N CA -0.558 52.536 53.050 0.074 0.000 0.815 78 N CB 1.912 40.404 38.487 0.009 0.000 1.514 78 N HN 0.030 nan 8.380 nan 0.000 0.523 79 A N -0.148 122.688 122.820 0.025 0.000 2.347 79 A HA 0.749 5.068 4.320 -0.000 0.000 0.301 79 A C -1.821 175.679 177.584 -0.140 0.000 1.163 79 A CA -0.541 51.520 52.037 0.041 0.000 0.860 79 A CB 0.906 19.888 19.000 -0.030 0.000 1.367 79 A HN 0.669 nan 8.150 nan 0.000 0.461 80 Y N -1.408 118.796 120.300 -0.161 0.000 2.457 80 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 80 Y C -0.478 175.223 175.900 -0.331 0.000 0.994 80 Y CA -0.496 57.429 58.100 -0.291 0.000 1.031 80 Y CB 2.586 40.868 38.460 -0.298 0.000 1.246 80 Y HN 0.434 nan 8.280 nan 0.000 0.449 81 V N 4.295 124.031 119.914 -0.296 0.000 2.459 81 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 81 V C -0.954 175.032 176.094 -0.180 0.000 1.029 81 V CA -1.059 61.130 62.300 -0.186 0.000 0.874 81 V CB 1.164 32.853 31.823 -0.223 0.000 0.985 81 V HN 0.667 nan 8.190 nan 0.000 0.438 90 W N 3.049 124.373 121.300 0.041 0.000 2.529 90 W HA 0.706 5.366 4.660 -0.000 0.000 0.321 90 W C -0.255 176.320 176.519 0.094 0.000 1.047 90 W CA -0.631 56.758 57.345 0.073 0.000 1.216 90 W CB 1.026 30.537 29.460 0.085 0.000 1.357 90 W HN -0.080 nan 8.180 nan 0.000 0.489 91 K N 2.840 123.388 120.400 0.247 0.000 2.183 91 K HA 0.329 4.649 4.320 -0.000 0.000 0.274 91 K C -0.440 176.239 176.600 0.132 0.000 1.009 91 K CA -0.756 55.626 56.287 0.157 0.000 0.888 91 K CB 1.407 33.955 32.500 0.079 0.000 1.078 91 K HN 0.403 nan 8.250 nan 0.000 0.459 92 Q N 0.622 120.432 119.800 0.017 0.000 2.306 92 Q HA 0.542 4.882 4.340 -0.000 0.000 0.265 92 Q C -0.601 175.341 176.000 -0.096 0.000 1.022 92 Q CA -0.817 54.849 55.803 -0.228 0.000 0.853 92 Q CB 1.421 29.920 28.738 -0.400 0.000 1.327 92 Q HN 0.616 nan 8.270 nan 0.000 0.449 93 T N 1.304 115.768 114.554 -0.150 0.000 2.815 93 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 93 T C -0.943 173.589 174.700 -0.280 0.000 1.000 93 T CA -0.856 61.193 62.100 -0.085 0.000 0.958 93 T CB 0.386 69.285 68.868 0.051 0.000 0.944 93 T HN 0.627 nan 8.240 nan 0.000 0.442 94 L N 4.899 125.900 121.223 -0.371 0.000 2.418 94 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 94 L C -0.552 176.069 176.870 -0.414 0.000 1.135 94 L CA -0.083 54.292 54.840 -0.774 0.000 0.870 94 L CB 0.623 42.302 42.059 -0.633 0.000 1.154 94 L HN 0.377 nan 8.230 nan 0.000 0.462 95 V N 6.683 126.324 119.914 -0.455 0.000 2.311 95 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 95 V C 0.615 176.628 176.094 -0.136 0.000 1.022 95 V CA -0.339 61.812 62.300 -0.248 0.000 0.830 95 V CB 0.989 32.598 31.823 -0.357 0.000 1.012 95 V HN 0.803 nan 8.190 nan 0.000 0.452 96 L N 6.903 128.109 121.223 -0.030 0.000 2.454 96 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 96 L C 0.012 176.913 176.870 0.053 0.000 1.139 96 L CA 0.269 55.118 54.840 0.016 0.000 0.911 96 L CB -0.850 41.249 42.059 0.066 0.000 1.262 96 L HN 0.718 nan 8.230 nan 0.000 0.453 97 L N 3.095 124.351 121.223 0.056 0.000 2.319 97 L HA 0.397 4.737 4.340 -0.000 0.000 0.280 97 L C 1.599 178.563 176.870 0.157 0.000 1.099 97 L CA -0.332 54.583 54.840 0.124 0.000 0.828 97 L CB 0.683 42.797 42.059 0.092 0.000 1.150 97 L HN 0.754 nan 8.230 nan 0.000 0.442 98 R N 2.181 122.817 120.500 0.227 0.000 2.280 98 R HA -0.015 4.325 4.340 -0.000 0.000 0.207 98 R C 0.127 176.532 176.300 0.175 0.000 1.043 98 R CA 0.192 56.348 56.100 0.093 0.000 1.006 98 R CB -0.487 29.702 30.300 -0.185 0.000 0.885 98 R HN 0.478 nan 8.270 nan 0.000 0.467 99 L N 0.398 121.812 121.223 0.317 0.000 2.514 99 L HA 0.025 4.365 4.340 -0.000 0.000 0.280 99 L C 0.717 177.647 176.870 0.100 0.000 1.223 99 L CA 0.244 55.207 54.840 0.204 0.000 0.864 99 L CB 0.223 42.344 42.059 0.104 0.000 1.118 99 L HN 0.103 nan 8.230 nan 0.000 0.494 100 N N 0.270 119.013 118.700 0.072 0.000 2.280 100 N HA 0.135 4.875 4.740 -0.000 0.000 0.192 100 N C -0.201 175.327 175.510 0.030 0.000 1.109 100 N CA -0.498 52.579 53.050 0.045 0.000 0.855 100 N CB 0.387 38.895 38.487 0.035 0.000 0.974 100 N HN 0.608 nan 8.380 nan 0.000 0.482 101 R N 0.733 121.249 120.500 0.026 0.000 2.621 101 R HA 0.498 4.837 4.340 -0.000 0.000 0.292 101 R C -0.742 175.563 176.300 0.009 0.000 0.969 101 R CA -0.943 55.164 56.100 0.011 0.000 0.887 101 R CB 1.707 32.007 30.300 -0.000 0.000 1.180 101 R HN 0.116 nan 8.270 nan 0.000 0.450 102 A N 1.932 124.755 122.820 0.005 0.000 2.616 102 A HA 0.124 4.444 4.320 -0.000 0.000 0.242 102 A C 0.458 178.045 177.584 0.006 0.000 0.987 102 A CA 0.714 52.754 52.037 0.005 0.000 0.800 102 A CB -0.080 18.917 19.000 -0.006 0.000 0.883 102 A HN 0.822 nan 8.150 nan 0.000 0.496 103 A N 2.870 125.697 122.820 0.013 0.000 2.409 103 A HA 0.533 4.852 4.320 -0.000 0.000 0.262 103 A C 1.287 178.885 177.584 0.024 0.000 1.113 103 A CA 0.301 52.350 52.037 0.020 0.000 0.790 103 A CB 0.042 19.058 19.000 0.028 0.000 1.046 103 A HN 1.517 nan 8.150 nan 0.000 0.496 104 T N -0.475 114.113 114.554 0.057 0.000 2.999 104 T HA 0.358 4.708 4.350 -0.000 0.000 0.247 104 T C -0.018 174.809 174.700 0.211 0.000 1.012 104 T CA 0.321 62.480 62.100 0.099 0.000 1.048 104 T CB -0.029 68.890 68.868 0.084 0.000 1.020 104 T HN 0.433 nan 8.240 nan 0.000 0.478 105 F N 0.812 120.754 119.950 -0.013 0.000 2.591 105 F HA 0.652 5.178 4.527 -0.000 0.000 0.309 105 F C -1.756 174.049 175.800 0.009 0.000 1.098 105 F CA -1.111 56.890 58.000 0.001 0.000 0.937 105 F CB 2.524 41.528 39.000 0.007 0.000 1.250 105 F HN -0.061 nan 8.300 nan 0.000 0.447 106 V N 6.645 126.392 119.914 -0.278 0.000 2.610 106 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 106 V C -1.600 174.380 176.094 -0.189 0.000 1.067 106 V CA -0.316 61.901 62.300 -0.138 0.000 0.894 106 V CB 1.649 33.358 31.823 -0.190 0.000 1.015 106 V HN 0.802 nan 8.190 nan 0.000 0.432 107 R N 4.157 124.710 120.500 0.089 0.000 2.750 107 R HA 0.412 4.752 4.340 -0.000 0.000 0.281 107 R C -0.354 176.219 176.300 0.456 0.000 0.972 107 R CA -0.557 55.687 56.100 0.240 0.000 0.912 107 R CB 2.025 32.575 30.300 0.417 0.000 1.187 107 R HN 0.771 nan 8.270 nan 0.000 0.464 108 W N 1.236 122.742 121.300 0.344 0.000 1.936 108 W HA -0.003 4.657 4.660 -0.000 0.000 0.286 108 W C 0.695 177.144 176.519 -0.117 0.000 0.911 108 W CA 1.154 58.627 57.345 0.214 0.000 1.083 108 W CB -0.017 29.514 29.460 0.118 0.000 1.169 108 W HN 0.439 nan 8.180 nan 0.000 0.486 109 S N -1.309 114.411 115.700 0.034 0.000 2.669 109 S HA 0.097 4.567 4.470 -0.000 0.000 0.304 109 S C -2.274 172.242 174.600 -0.140 0.000 1.021 109 S CA -1.002 56.886 58.200 -0.520 0.000 0.854 109 S CB 0.732 63.641 63.200 -0.485 0.000 1.048 109 S HN -0.070 nan 8.310 nan 0.000 0.452 110 P HA -0.102 nan 4.420 nan 0.000 0.218 110 P C 0.480 177.775 177.300 -0.009 0.000 1.146 110 P CA 1.511 64.618 63.100 0.011 0.000 0.820 110 P CB -0.316 31.406 31.700 0.036 0.000 0.778 111 N N -1.465 117.208 118.700 -0.046 0.000 2.291 111 N HA 0.019 4.759 4.740 -0.000 0.000 0.244 111 N C -0.282 175.199 175.510 -0.049 0.000 1.216 111 N CA -0.324 52.705 53.050 -0.036 0.000 0.879 111 N CB -0.500 37.973 38.487 -0.023 0.000 1.167 111 N HN -0.014 nan 8.380 nan 0.000 0.515 112 E N -0.557 119.607 120.200 -0.059 0.000 2.476 112 E HA -0.240 4.109 4.350 -0.000 0.000 0.251 112 E C -0.156 176.463 176.600 0.033 0.000 1.130 112 E CA 0.758 57.115 56.400 -0.071 0.000 0.736 112 E CB -0.939 28.608 29.700 -0.254 0.000 1.298 112 E HN 0.331 nan 8.360 nan 0.000 0.400 113 D N -0.321 120.101 120.400 0.038 0.000 2.106 113 D HA 0.039 4.679 4.640 -0.000 0.000 0.203 113 D C 1.175 177.588 176.300 0.188 0.000 0.977 113 D CA 2.168 56.209 54.000 0.069 0.000 0.844 113 D CB 0.315 41.113 40.800 -0.003 0.000 1.002 113 D HN 0.379 nan 8.370 nan 0.000 0.461 114 K N -0.887 119.614 120.400 0.168 0.000 2.126 114 K HA 0.667 4.987 4.320 -0.000 0.000 0.245 114 K C -0.849 176.009 176.600 0.429 0.000 1.068 114 K CA -0.371 56.084 56.287 0.279 0.000 0.877 114 K CB 0.830 33.422 32.500 0.154 0.000 1.406 114 K HN 0.215 nan 8.250 nan 0.000 0.490 115 F N -2.709 117.419 119.950 0.297 0.000 2.628 115 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 115 F C -0.305 175.711 175.800 0.360 0.000 1.108 115 F CA -1.350 56.814 58.000 0.273 0.000 0.971 115 F CB 1.142 40.028 39.000 -0.190 0.000 1.279 115 F HN 0.707 nan 8.300 nan 0.000 0.441 116 A N 2.012 125.240 122.820 0.680 0.000 2.303 116 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 116 A C -1.284 176.458 177.584 0.263 0.000 1.149 116 A CA -0.836 51.404 52.037 0.338 0.000 0.822 116 A CB 1.411 20.478 19.000 0.112 0.000 1.131 116 A HN 0.979 nan 8.150 nan 0.000 0.493 117 V N 1.709 121.702 119.914 0.133 0.000 2.482 117 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 117 V C 0.777 176.904 176.094 0.054 0.000 1.026 117 V CA -0.301 62.067 62.300 0.113 0.000 0.856 117 V CB 1.390 33.274 31.823 0.101 0.000 1.001 117 V HN 1.229 nan 8.190 nan 0.000 0.424 118 G N 3.073 111.938 108.800 0.108 0.000 2.539 118 G HA2 0.636 4.596 3.960 -0.000 0.000 0.258 118 G HA3 0.636 4.596 3.960 -0.000 0.000 0.258 118 G C -0.021 174.900 174.900 0.034 0.000 1.202 118 G CA 0.478 45.617 45.100 0.064 0.000 0.851 118 G HN 1.115 nan 8.290 nan 0.000 0.556 119 S N -0.968 114.728 115.700 -0.006 0.000 2.672 119 S HA 0.616 5.086 4.470 -0.000 0.000 0.271 119 S C 0.856 175.439 174.600 -0.029 0.000 1.171 119 S CA 0.067 58.260 58.200 -0.013 0.000 0.817 119 S CB 1.273 64.459 63.200 -0.024 0.000 1.150 119 S HN 1.151 nan 8.310 nan 0.000 0.478 120 G N -0.092 108.692 108.800 -0.026 0.000 2.551 120 G HA2 0.355 4.315 3.960 -0.000 0.000 0.216 120 G HA3 0.355 4.315 3.960 -0.000 0.000 0.216 120 G C 1.018 175.899 174.900 -0.031 0.000 1.137 120 G CA 0.382 45.460 45.100 -0.037 0.000 0.798 120 G HN 1.351 nan 8.290 nan 0.000 0.536 121 A N 1.070 123.878 122.820 -0.019 0.000 2.281 121 A HA 0.364 4.684 4.320 -0.000 0.000 0.231 121 A C 1.290 178.863 177.584 -0.017 0.000 1.317 121 A CA 0.224 52.257 52.037 -0.008 0.000 0.959 121 A CB -0.518 18.493 19.000 0.017 0.000 0.900 121 A HN 0.435 nan 8.150 nan 0.000 0.497 122 R N -2.562 117.916 120.500 -0.038 0.000 3.502 122 R HA -0.145 4.195 4.340 -0.000 0.000 0.266 122 R C -0.393 175.869 176.300 -0.063 0.000 1.077 122 R CA 0.940 57.006 56.100 -0.057 0.000 0.718 122 R CB -2.966 27.302 30.300 -0.054 0.000 1.120 122 R HN 0.756 nan 8.270 nan 0.000 0.457 123 V N 0.285 120.160 119.914 -0.065 0.000 2.711 123 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 123 V C -0.567 175.449 176.094 -0.130 0.000 1.097 123 V CA -1.118 61.133 62.300 -0.082 0.000 0.906 123 V CB 1.731 33.528 31.823 -0.044 0.000 1.015 123 V HN 0.306 nan 8.190 nan 0.000 0.427 124 I N 5.384 125.879 120.570 -0.126 0.000 2.325 124 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 124 I C 0.582 176.599 176.117 -0.166 0.000 1.019 124 I CA 0.205 61.432 61.300 -0.120 0.000 1.302 124 I CB 1.635 39.574 38.000 -0.101 0.000 1.401 124 I HN 0.596 nan 8.210 nan 0.000 0.485 125 S N 6.018 121.588 115.700 -0.216 0.000 2.430 125 S HA 0.436 4.906 4.470 -0.000 0.000 0.289 125 S C -0.277 174.282 174.600 -0.067 0.000 1.143 125 S CA -0.591 57.457 58.200 -0.253 0.000 1.067 125 S CB 0.312 63.333 63.200 -0.298 0.000 0.964 125 S HN 0.333 nan 8.310 nan 0.000 0.485 126 V N 5.014 124.948 119.914 0.033 0.000 2.532 126 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 126 V C -0.175 175.900 176.094 -0.031 0.000 1.041 126 V CA -0.798 61.551 62.300 0.082 0.000 0.926 126 V CB 1.361 33.360 31.823 0.293 0.000 0.992 126 V HN 0.951 nan 8.190 nan 0.000 0.457 127 C N 4.535 123.710 119.300 -0.209 0.000 2.362 127 C HA 0.710 5.170 4.460 -0.000 0.000 0.309 127 C C 0.566 175.618 174.990 0.102 0.000 1.110 127 C CA -0.992 57.896 59.018 -0.217 0.000 1.485 127 C CB -0.633 26.585 27.740 -0.870 0.000 1.949 127 C HN 0.955 nan 8.230 nan 0.000 0.419 128 Y N 1.519 121.892 120.300 0.122 0.000 2.298 128 Y HA 0.755 5.305 4.550 -0.000 0.000 0.329 128 Y C -0.622 175.351 175.900 0.122 0.000 1.293 128 Y CA -0.947 57.223 58.100 0.116 0.000 1.388 128 Y CB 0.518 38.993 38.460 0.026 0.000 1.309 128 Y HN 0.687 nan 8.280 nan 0.000 0.544 129 F N 1.694 121.497 119.950 -0.245 0.000 2.557 129 F HA 0.477 5.004 4.527 -0.000 0.000 0.316 129 F C -0.247 175.354 175.800 -0.332 0.000 1.141 129 F CA -1.707 55.978 58.000 -0.525 0.000 0.922 129 F CB 1.487 39.882 39.000 -1.008 0.000 1.194 129 F HN 0.784 nan 8.300 nan 0.000 0.443 136 W N 6.348 127.713 121.300 0.108 0.000 2.356 136 W HA 0.504 5.164 4.660 0.000 0.000 0.311 136 W C 0.901 177.112 176.519 -0.514 0.000 1.328 136 W CA 0.210 57.566 57.345 0.019 0.000 1.251 136 W CB 0.343 29.849 29.460 0.078 0.000 1.280 136 W HN 0.503 nan 8.180 nan 0.000 0.524 137 V N 3.018 122.839 119.914 -0.154 0.000 2.997 137 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 137 V C 0.290 176.345 176.094 -0.064 0.000 1.066 137 V CA -0.689 61.432 62.300 -0.299 0.000 1.039 137 V CB 1.575 33.231 31.823 -0.279 0.000 1.081 137 V HN 0.420 nan 8.190 nan 0.000 0.467 138 S N 1.404 117.056 115.700 -0.081 0.000 2.381 138 S HA 0.652 5.122 4.470 -0.000 0.000 0.193 138 S C -0.445 174.209 174.600 0.091 0.000 1.287 138 S CA 0.052 58.266 58.200 0.025 0.000 1.199 138 S CB 0.407 63.654 63.200 0.078 0.000 1.214 138 S HN 1.746 nan 8.310 nan 0.000 0.444 139 K N 2.069 122.502 120.400 0.054 0.000 2.322 139 K HA 0.343 4.663 4.320 -0.000 0.000 0.283 139 K C -0.427 176.309 176.600 0.227 0.000 1.042 139 K CA -0.240 56.058 56.287 0.019 0.000 0.958 139 K CB -0.129 32.250 32.500 -0.201 0.000 0.984 139 K HN 0.867 nan 8.250 nan 0.000 0.473 140 H N 1.329 120.410 119.070 0.018 0.000 2.641 140 H HA 0.404 4.960 4.556 -0.000 0.000 0.295 140 H C 0.176 175.638 175.328 0.224 0.000 1.070 140 H CA -0.478 55.628 56.048 0.098 0.000 1.257 140 H CB 1.044 30.829 29.762 0.038 0.000 1.393 140 H HN 0.698 nan 8.280 nan 0.000 0.464 141 L N 2.638 124.064 121.223 0.338 0.000 2.407 141 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 141 L C 0.955 177.866 176.870 0.069 0.000 1.110 141 L CA 0.199 55.189 54.840 0.250 0.000 0.863 141 L CB -0.886 41.161 42.059 -0.021 0.000 1.207 141 L HN 0.893 nan 8.230 nan 0.000 0.454 142 K N 2.327 122.775 120.400 0.080 0.000 2.533 142 K HA 0.369 4.689 4.320 -0.000 0.000 0.202 142 K C 1.457 178.045 176.600 -0.020 0.000 1.096 142 K CA -0.051 56.252 56.287 0.027 0.000 1.056 142 K CB 0.140 32.691 32.500 0.085 0.000 0.890 142 K HN 0.730 nan 8.250 nan 0.000 0.552 143 R N 0.350 120.822 120.500 -0.047 0.000 1.909 143 R HA 0.136 4.476 4.340 -0.000 0.000 0.173 143 R C -1.087 175.130 176.300 -0.139 0.000 1.536 143 R CA 0.452 56.512 56.100 -0.066 0.000 1.352 143 R CB -1.188 29.091 30.300 -0.034 0.000 0.888 143 R HN 0.135 nan 8.270 nan 0.000 0.503 144 P HA 0.042 nan 4.420 nan 0.000 0.244 144 P C -0.377 176.607 177.300 -0.528 0.000 1.211 144 P CA 0.266 63.200 63.100 -0.277 0.000 0.760 144 P CB -0.008 31.546 31.700 -0.244 0.000 0.961 145 L N -0.348 120.588 121.223 -0.479 0.000 2.410 145 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 145 L C 1.806 178.551 176.870 -0.209 0.000 1.152 145 L CA 0.683 55.257 54.840 -0.444 0.000 0.855 145 L CB 0.146 42.031 42.059 -0.291 0.000 1.129 145 L HN -0.140 nan 8.230 nan 0.000 0.463 146 R N 1.905 122.334 120.500 -0.118 0.000 2.215 146 R HA 0.394 4.734 4.340 -0.000 0.000 0.190 146 R C 1.041 177.324 176.300 -0.029 0.000 0.968 146 R CA 0.793 56.868 56.100 -0.040 0.000 1.122 146 R CB -0.415 29.894 30.300 0.014 0.000 1.151 146 R HN 0.611 nan 8.270 nan 0.000 0.582 147 S N -0.172 115.519 115.700 -0.015 0.000 2.718 147 S HA 0.479 4.949 4.470 -0.000 0.000 0.292 147 S C -0.250 174.316 174.600 -0.056 0.000 1.125 147 S CA -0.300 57.879 58.200 -0.036 0.000 1.013 147 S CB 1.612 64.793 63.200 -0.032 0.000 1.192 147 S HN 0.519 nan 8.310 nan 0.000 0.535 148 T N 2.259 116.763 114.554 -0.082 0.000 2.834 148 T HA 0.263 4.613 4.350 -0.000 0.000 0.298 148 T C 0.049 174.694 174.700 -0.091 0.000 0.966 148 T CA 0.163 62.211 62.100 -0.088 0.000 1.141 148 T CB -0.466 68.335 68.868 -0.112 0.000 0.905 148 T HN 0.289 nan 8.240 nan 0.000 0.535 149 I N 4.422 124.948 120.570 -0.074 0.000 2.421 149 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 149 I C 1.167 177.219 176.117 -0.109 0.000 1.089 149 I CA 0.032 61.281 61.300 -0.085 0.000 1.354 149 I CB 0.372 38.331 38.000 -0.068 0.000 1.413 149 I HN 0.615 nan 8.210 nan 0.000 0.513 150 L N 4.895 126.013 121.223 -0.174 0.000 2.416 150 L HA 0.160 4.500 4.340 -0.000 0.000 0.216 150 L C 0.741 177.302 176.870 -0.515 0.000 1.098 150 L CA 0.289 55.004 54.840 -0.209 0.000 0.840 150 L CB -0.241 41.709 42.059 -0.183 0.000 0.981 150 L HN 0.801 nan 8.230 nan 0.000 0.462 151 S N 0.024 115.317 115.700 -0.677 0.000 2.565 151 S HA 0.753 5.223 4.470 -0.000 0.000 0.269 151 S C -1.175 173.046 174.600 -0.632 0.000 1.153 151 S CA -0.982 56.424 58.200 -1.322 0.000 0.835 151 S CB 2.111 64.801 63.200 -0.849 0.000 1.122 151 S HN 0.044 nan 8.310 nan 0.000 0.462 152 L N -1.215 119.758 121.223 -0.415 0.000 2.518 152 L HA 0.967 5.307 4.340 -0.000 0.000 0.257 152 L C -1.655 175.287 176.870 0.119 0.000 0.980 152 L CA -0.578 54.225 54.840 -0.062 0.000 0.837 152 L CB 1.626 43.666 42.059 -0.032 0.000 1.410 152 L HN 0.663 nan 8.230 nan 0.000 0.410 153 D N 0.029 120.457 120.400 0.047 0.000 2.753 153 D HA 0.432 5.072 4.640 -0.000 0.000 0.224 153 D C -1.773 174.675 176.300 0.247 0.000 1.213 153 D CA 0.026 54.147 54.000 0.203 0.000 0.833 153 D CB 2.085 43.040 40.800 0.258 0.000 1.607 153 D HN 0.552 nan 8.370 nan 0.000 0.463 154 W N 1.659 123.191 121.300 0.386 0.000 2.315 154 W HA 0.204 4.864 4.660 -0.000 0.000 0.316 154 W C 1.182 177.866 176.519 0.275 0.000 1.211 154 W CA -0.447 57.100 57.345 0.338 0.000 1.201 154 W CB 0.594 30.202 29.460 0.247 0.000 1.184 154 W HN 0.230 nan 8.180 nan 0.000 0.544 155 H N 4.438 123.561 119.070 0.088 0.000 2.790 155 H HA 0.049 4.605 4.556 -0.000 0.000 0.358 155 H C -1.677 173.605 175.328 -0.077 0.000 1.103 155 H CA -1.247 54.482 56.048 -0.532 0.000 1.426 155 H CB 1.293 30.529 29.762 -0.876 0.000 1.424 155 H HN 0.100 nan 8.280 nan 0.000 0.599 156 P HA -0.040 nan 4.420 nan 0.000 0.301 156 P C -0.352 177.032 177.300 0.140 0.000 1.560 156 P CA 0.575 63.665 63.100 -0.016 0.000 0.784 156 P CB -0.493 31.124 31.700 -0.139 0.000 1.715 157 N N -1.085 117.760 118.700 0.241 0.000 2.217 157 N HA -0.042 4.698 4.740 -0.000 0.000 0.239 157 N C 0.030 175.613 175.510 0.123 0.000 1.330 157 N CA -0.355 52.783 53.050 0.148 0.000 0.838 157 N CB -1.419 37.128 38.487 0.100 0.000 1.287 157 N HN -0.103 nan 8.380 nan 0.000 0.498 158 N N -0.428 118.365 118.700 0.155 0.000 2.677 158 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 158 N C -0.423 175.242 175.510 0.258 0.000 1.073 158 N CA 1.106 54.212 53.050 0.093 0.000 0.737 158 N CB -1.691 36.701 38.487 -0.158 0.000 0.999 158 N HN 0.259 nan 8.380 nan 0.000 0.543 159 V N -0.844 119.265 119.914 0.324 0.000 3.161 159 V HA 0.208 4.328 4.120 -0.000 0.000 0.221 159 V C 1.175 177.393 176.094 0.207 0.000 1.296 159 V CA 0.129 62.575 62.300 0.244 0.000 1.306 159 V CB 0.218 32.096 31.823 0.091 0.000 1.171 159 V HN 0.206 nan 8.190 nan 0.000 0.513 160 L N 2.252 123.535 121.223 0.100 0.000 2.361 160 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 160 L C -0.683 176.275 176.870 0.145 0.000 1.113 160 L CA 0.079 54.944 54.840 0.042 0.000 0.849 160 L CB 1.086 43.060 42.059 -0.142 0.000 1.155 160 L HN 0.225 nan 8.230 nan 0.000 0.452 161 L N 4.534 125.777 121.223 0.033 0.000 2.325 161 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 161 L C -0.021 176.887 176.870 0.063 0.000 1.004 161 L CA -0.085 54.684 54.840 -0.119 0.000 0.823 161 L CB 1.476 43.194 42.059 -0.567 0.000 1.236 161 L HN 0.605 nan 8.230 nan 0.000 0.415 162 A N 4.435 127.352 122.820 0.161 0.000 2.331 162 A HA 0.878 5.198 4.320 -0.000 0.000 0.283 162 A C -0.382 177.132 177.584 -0.117 0.000 1.142 162 A CA 0.165 52.145 52.037 -0.094 0.000 0.812 162 A CB 0.591 19.287 19.000 -0.507 0.000 1.074 162 A HN 1.157 nan 8.150 nan 0.000 0.497 163 A N 1.598 124.358 122.820 -0.100 0.000 2.459 163 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 163 A C -0.109 177.429 177.584 -0.077 0.000 1.039 163 A CA 0.093 52.071 52.037 -0.099 0.000 0.698 163 A CB 1.342 20.291 19.000 -0.085 0.000 1.261 163 A HN 1.852 nan 8.150 nan 0.000 0.405 164 G N 0.520 109.240 108.800 -0.133 0.000 2.478 164 G HA2 0.538 4.498 3.960 -0.000 0.000 0.317 164 G HA3 0.538 4.498 3.960 -0.000 0.000 0.317 164 G C -0.330 174.502 174.900 -0.113 0.000 1.259 164 G CA -0.319 44.696 45.100 -0.142 0.000 0.933 164 G HN 0.935 nan 8.290 nan 0.000 0.478 165 C N 0.906 120.175 119.300 -0.053 0.000 2.656 165 C HA 0.747 5.207 4.460 -0.000 0.000 0.404 165 C C 1.710 176.676 174.990 -0.039 0.000 1.423 165 C CA 0.162 59.157 59.018 -0.037 0.000 1.784 165 C CB 1.665 29.430 27.740 0.042 0.000 2.093 165 C HN 0.835 nan 8.230 nan 0.000 0.492 166 A N 0.406 123.193 122.820 -0.055 0.000 2.278 166 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 166 A C 0.990 178.620 177.584 0.077 0.000 1.213 166 A CA 0.592 52.604 52.037 -0.043 0.000 0.840 166 A CB -0.542 18.292 19.000 -0.277 0.000 0.866 166 A HN 0.920 nan 8.150 nan 0.000 0.489 167 D N -0.937 119.497 120.400 0.057 0.000 2.561 167 D HA 0.221 4.861 4.640 -0.000 0.000 0.232 167 D C 0.865 177.183 176.300 0.030 0.000 1.198 167 D CA 0.317 54.356 54.000 0.065 0.000 0.826 167 D CB -0.776 40.068 40.800 0.073 0.000 0.992 167 D HN 0.466 nan 8.370 nan 0.000 0.490 168 R N -1.486 119.037 120.500 0.038 0.000 3.863 168 R HA -0.167 4.173 4.340 -0.000 0.000 0.313 168 R C 0.515 176.719 176.300 -0.160 0.000 1.202 168 R CA 1.919 57.995 56.100 -0.039 0.000 0.852 168 R CB -3.069 27.210 30.300 -0.036 0.000 1.292 168 R HN 0.934 nan 8.270 nan 0.000 0.519 169 K N -0.662 119.600 120.400 -0.229 0.000 2.427 169 K HA 0.941 5.261 4.320 -0.000 0.000 0.252 169 K C -0.073 176.140 176.600 -0.645 0.000 0.931 169 K CA -0.003 55.985 56.287 -0.499 0.000 0.793 169 K CB 1.642 33.782 32.500 -0.601 0.000 1.211 169 K HN 1.919 nan 8.250 nan 0.000 0.426 170 A N 2.166 124.496 122.820 -0.817 0.000 2.287 170 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 170 A C -1.238 175.975 177.584 -0.618 0.000 1.220 170 A CA -0.517 51.110 52.037 -0.684 0.000 0.835 170 A CB 0.008 18.459 19.000 -0.914 0.000 1.180 170 A HN 0.682 nan 8.150 nan 0.000 0.500 171 Y N 1.165 121.343 120.300 -0.202 0.000 2.387 171 Y HA 0.516 5.065 4.550 -0.000 0.000 0.336 171 Y C 0.094 175.925 175.900 -0.115 0.000 1.067 171 Y CA -0.746 57.271 58.100 -0.138 0.000 1.114 171 Y CB 2.092 40.481 38.460 -0.118 0.000 1.208 171 Y HN 0.346 nan 8.280 nan 0.000 0.458 172 V N 5.821 125.788 119.914 0.090 0.000 2.376 172 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 172 V C -0.540 175.603 176.094 0.083 0.000 1.015 172 V CA -0.628 61.726 62.300 0.090 0.000 0.834 172 V CB 0.903 32.803 31.823 0.129 0.000 1.001 172 V HN 0.576 nan 8.190 nan 0.000 0.428 173 L N 2.098 123.341 121.223 0.033 0.000 2.322 173 L HA 0.794 5.134 4.340 -0.000 0.000 0.252 173 L C -0.280 176.540 176.870 -0.083 0.000 1.055 173 L CA -0.633 54.185 54.840 -0.036 0.000 0.849 173 L CB 1.686 43.688 42.059 -0.095 0.000 1.446 173 L HN 0.476 nan 8.230 nan 0.000 0.416 174 S N -0.214 115.405 115.700 -0.135 0.000 2.554 174 S HA 0.760 5.230 4.470 -0.000 0.000 0.278 174 S C 0.112 174.492 174.600 -0.367 0.000 1.242 174 S CA 0.226 58.334 58.200 -0.152 0.000 1.051 174 S CB 1.052 64.201 63.200 -0.086 0.000 0.986 174 S HN 1.069 nan 8.310 nan 0.000 0.502 175 A N 3.400 126.080 122.820 -0.233 0.000 3.176 175 A HA 0.565 4.884 4.320 -0.000 0.000 0.265 175 A C -0.237 177.461 177.584 0.190 0.000 0.936 175 A CA -0.354 51.500 52.037 -0.305 0.000 1.033 175 A CB -0.486 18.445 19.000 -0.116 0.000 1.158 175 A HN 1.186 nan 8.150 nan 0.000 0.485 176 Y N 0.053 120.488 120.300 0.226 0.000 2.404 176 Y HA 0.624 5.174 4.550 -0.000 0.000 0.344 176 Y C 0.563 176.660 175.900 0.330 0.000 0.995 176 Y CA -0.727 57.529 58.100 0.259 0.000 1.201 176 Y CB -0.279 38.277 38.460 0.160 0.000 1.151 176 Y HN 1.037 nan 8.280 nan 0.000 0.517 177 V N 3.190 123.250 119.914 0.244 0.000 3.403 177 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 177 V C 1.255 177.400 176.094 0.084 0.000 1.060 177 V CA -0.168 62.219 62.300 0.145 0.000 1.053 177 V CB 0.489 32.380 31.823 0.113 0.000 1.198 177 V HN 1.361 nan 8.190 nan 0.000 0.447 178 R N 0.400 120.922 120.500 0.037 0.000 2.240 178 R HA 0.317 4.657 4.340 -0.000 0.000 0.203 178 R C 1.302 177.611 176.300 0.015 0.000 1.011 178 R CA 1.866 57.978 56.100 0.021 0.000 1.007 178 R CB -1.437 28.863 30.300 -0.001 0.000 0.911 178 R HN 1.416 nan 8.270 nan 0.000 0.468 179 D N -0.839 119.570 120.400 0.016 0.000 2.462 179 D HA 0.622 5.262 4.640 -0.000 0.000 0.221 179 D C 0.925 177.242 176.300 0.029 0.000 1.173 179 D CA 0.447 54.452 54.000 0.010 0.000 0.831 179 D CB -0.219 40.573 40.800 -0.013 0.000 1.001 179 D HN 0.630 nan 8.370 nan 0.000 0.499 180 V N -0.129 119.814 119.914 0.048 0.000 4.089 180 V HA 0.602 4.722 4.120 -0.000 0.000 0.267 180 V C 1.091 177.209 176.094 0.039 0.000 0.997 180 V CA 0.341 62.675 62.300 0.056 0.000 0.788 180 V CB -0.363 31.514 31.823 0.090 0.000 1.175 180 V HN 0.444 nan 8.190 nan 0.000 0.383 184 P HA 0.823 nan 4.420 nan 0.000 0.278 184 P C 0.354 177.645 177.300 -0.015 0.000 1.258 184 P CA 0.876 63.968 63.100 -0.013 0.000 0.811 184 P CB 0.716 32.386 31.700 -0.049 0.000 1.063 185 E N -0.362 119.830 120.200 -0.015 0.000 3.638 185 E HA 0.593 4.942 4.350 -0.000 0.000 0.289 185 E C 0.849 177.439 176.600 -0.017 0.000 1.464 185 E CA 0.074 56.468 56.400 -0.010 0.000 1.396 185 E CB -0.355 29.344 29.700 -0.002 0.000 1.303 185 E HN 1.056 nan 8.360 nan 0.000 0.785 186 A N 0.710 123.525 122.820 -0.009 0.000 2.438 186 A HA 0.506 4.825 4.320 -0.000 0.000 0.280 186 A C 0.476 178.054 177.584 -0.010 0.000 1.160 186 A CA 0.538 52.570 52.037 -0.008 0.000 0.821 186 A CB -0.965 18.034 19.000 -0.002 0.000 1.101 186 A HN 1.252 nan 8.150 nan 0.000 0.515 187 S N 1.150 116.838 115.700 -0.018 0.000 2.671 187 S HA 0.509 4.979 4.470 -0.000 0.000 0.299 187 S C 0.865 175.466 174.600 0.002 0.000 1.116 187 S CA -0.087 58.103 58.200 -0.017 0.000 0.912 187 S CB 1.152 64.309 63.200 -0.071 0.000 1.130 187 S HN 1.591 nan 8.310 nan 0.000 0.501 188 V N -2.779 117.150 119.914 0.025 0.000 2.913 188 V HA 0.122 4.242 4.120 -0.000 0.000 0.260 188 V C 2.270 178.393 176.094 0.049 0.000 1.098 188 V CA 1.718 64.043 62.300 0.043 0.000 1.121 188 V CB -2.003 29.859 31.823 0.066 0.000 0.714 188 V HN 0.961 nan 8.190 nan 0.000 0.487 189 W N 0.267 121.587 121.300 0.034 0.000 2.480 189 W HA 0.565 5.225 4.660 -0.000 0.000 0.299 189 W C 1.230 177.761 176.519 0.019 0.000 1.187 189 W CA 1.193 58.561 57.345 0.038 0.000 1.347 189 W CB -0.634 28.838 29.460 0.020 0.000 1.121 189 W HN 0.821 nan 8.180 nan 0.000 0.533 190 G N -3.254 105.545 108.800 -0.001 0.000 2.427 190 G HA2 0.528 4.488 3.960 -0.000 0.000 0.306 190 G HA3 0.528 4.488 3.960 -0.000 0.000 0.306 190 G C 0.501 175.397 174.900 -0.006 0.000 1.280 190 G CA 0.871 45.971 45.100 0.001 0.000 0.837 190 G HN 1.065 nan 8.290 nan 0.000 0.482 191 S N -1.939 113.760 115.700 -0.000 0.000 3.325 191 S HA 0.640 5.110 4.470 -0.000 0.000 0.254 191 S C 1.407 176.009 174.600 0.003 0.000 1.084 191 S CA 1.560 59.760 58.200 -0.000 0.000 0.786 191 S CB 0.065 63.267 63.200 0.004 0.000 0.849 191 S HN 1.710 nan 8.310 nan 0.000 0.483 192 R N 1.076 121.581 120.500 0.008 0.000 2.287 192 R HA 0.797 5.137 4.340 -0.000 0.000 0.327 192 R C -0.356 175.954 176.300 0.015 0.000 1.109 192 R CA 0.099 56.208 56.100 0.014 0.000 1.013 192 R CB -0.986 29.324 30.300 0.016 0.000 1.126 192 R HN 1.426 nan 8.270 nan 0.000 0.503 193 L N 2.854 124.087 121.223 0.016 0.000 2.470 193 L HA 0.613 4.953 4.340 -0.000 0.000 0.253 193 L C -1.752 175.140 176.870 0.036 0.000 1.163 193 L CA -1.468 53.381 54.840 0.015 0.000 0.932 193 L CB 1.051 43.108 42.059 -0.004 0.000 1.213 193 L HN 0.651 nan 8.230 nan 0.000 0.485 194 P HA 0.182 nan 4.420 nan 0.000 0.200 194 P C -0.029 177.375 177.300 0.173 0.000 1.048 194 P CA 0.556 63.722 63.100 0.111 0.000 0.734 194 P CB 0.589 32.354 31.700 0.108 0.000 0.648 195 F N -0.595 119.370 119.950 0.025 0.000 2.565 195 F HA 0.407 4.934 4.527 -0.000 0.000 0.313 195 F C 0.325 176.135 175.800 0.017 0.000 1.091 195 F CA -0.649 57.367 58.000 0.027 0.000 0.915 195 F CB 1.124 40.141 39.000 0.029 0.000 1.208 195 F HN 0.119 nan 8.300 nan 0.000 0.453 196 N N 2.259 120.823 118.700 -0.226 0.000 2.740 196 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 196 N C -1.012 174.472 175.510 -0.043 0.000 1.062 196 N CA 1.163 54.155 53.050 -0.097 0.000 0.704 196 N CB -0.917 37.620 38.487 0.083 0.000 0.968 196 N HN 0.581 nan 8.380 nan 0.000 0.547 197 T N -0.196 114.320 114.554 -0.063 0.000 2.781 197 T HA 0.346 4.696 4.350 -0.000 0.000 0.305 197 T C 0.738 175.426 174.700 -0.020 0.000 1.001 197 T CA -0.508 61.580 62.100 -0.020 0.000 0.950 197 T CB 1.957 70.822 68.868 -0.005 0.000 0.955 197 T HN -0.065 nan 8.240 nan 0.000 0.471 198 V N 3.329 123.241 119.914 -0.003 0.000 2.446 198 V HA 0.004 4.124 4.120 -0.000 0.000 0.276 198 V C 1.068 177.182 176.094 0.035 0.000 1.030 198 V CA -0.038 62.275 62.300 0.021 0.000 1.033 198 V CB 0.068 31.913 31.823 0.036 0.000 0.993 198 V HN 1.128 nan 8.190 nan 0.000 0.477 199 C N 3.808 123.136 119.300 0.046 0.000 2.609 199 C HA 0.566 5.026 4.460 -0.000 0.000 0.305 199 C C 1.132 176.159 174.990 0.063 0.000 1.319 199 C CA 0.263 59.313 59.018 0.054 0.000 1.793 199 C CB -0.297 27.481 27.740 0.064 0.000 2.260 199 C HN 0.896 nan 8.230 nan 0.000 0.535 200 A N 0.210 123.072 122.820 0.069 0.000 2.375 200 A HA 0.614 4.934 4.320 -0.000 0.000 0.295 200 A C 0.372 177.972 177.584 0.027 0.000 1.066 200 A CA 0.563 52.629 52.037 0.047 0.000 0.722 200 A CB 0.656 19.683 19.000 0.045 0.000 1.206 200 A HN 0.292 nan 8.150 nan 0.000 0.435 201 E N 0.920 121.118 120.200 -0.003 0.000 2.170 201 E HA 0.219 4.569 4.350 -0.000 0.000 0.191 201 E C 1.276 177.766 176.600 -0.183 0.000 0.981 201 E CA 0.895 57.251 56.400 -0.074 0.000 0.830 201 E CB -1.417 28.267 29.700 -0.026 0.000 0.775 201 E HN 2.206 nan 8.360 nan 0.000 0.470 202 Y N -0.449 119.795 120.300 -0.092 0.000 2.342 202 Y HA 0.268 4.818 4.550 -0.000 0.000 0.417 202 Y C -1.135 174.648 175.900 -0.195 0.000 1.139 202 Y CA 0.534 58.600 58.100 -0.057 0.000 1.558 202 Y CB -2.094 36.391 38.460 0.041 0.000 1.191 202 Y HN 0.674 nan 8.280 nan 0.000 0.388 203 P HA 1.068 nan 4.420 nan 0.000 0.367 203 P C -0.533 176.704 177.300 -0.105 0.000 1.378 203 P CA 0.260 63.175 63.100 -0.309 0.000 1.419 203 P CB 2.016 33.463 31.700 -0.422 0.000 2.663 204 S N -0.445 115.214 115.700 -0.068 0.000 2.462 204 S HA 0.599 5.069 4.470 -0.000 0.000 0.334 204 S C 0.188 174.815 174.600 0.045 0.000 0.733 204 S CA 0.783 58.978 58.200 -0.008 0.000 0.766 204 S CB -0.235 62.974 63.200 0.015 0.000 1.105 204 S HN 1.299 nan 8.310 nan 0.000 0.505 205 G N 0.436 109.228 108.800 -0.013 0.000 3.394 205 G HA2 0.875 4.835 3.960 -0.000 0.000 0.132 205 G HA3 0.875 4.835 3.960 -0.000 0.000 0.132 205 G C 0.493 175.343 174.900 -0.083 0.000 1.220 205 G CA 0.762 45.856 45.100 -0.011 0.000 1.421 205 G HN 2.370 nan 8.290 nan 0.000 0.711 206 G N -1.086 107.648 108.800 -0.110 0.000 2.225 206 G HA2 0.462 4.422 3.960 -0.000 0.000 0.184 206 G HA3 0.462 4.422 3.960 -0.000 0.000 0.184 206 G C -0.442 174.276 174.900 -0.304 0.000 2.549 206 G CA 0.010 44.941 45.100 -0.281 0.000 0.925 206 G HN 1.479 nan 8.290 nan 0.000 0.550 207 W N 0.268 121.506 121.300 -0.103 0.000 3.094 207 W HA -0.181 4.479 4.660 -0.000 0.000 0.445 207 W C 0.125 176.525 176.519 -0.200 0.000 1.849 207 W CA -0.691 56.531 57.345 -0.205 0.000 0.462 207 W CB -1.921 27.336 29.460 -0.339 0.000 2.859 207 W HN 0.871 nan 8.180 nan 0.000 0.423 208 V N 5.403 125.318 119.914 0.003 0.000 2.364 208 V HA -0.062 4.058 4.120 -0.000 0.000 0.252 208 V C 1.927 178.002 176.094 -0.032 0.000 1.075 208 V CA 0.151 62.440 62.300 -0.020 0.000 1.033 208 V CB 0.087 31.826 31.823 -0.139 0.000 1.116 208 V HN 0.510 nan 8.190 nan 0.000 0.488 209 H N 3.352 122.484 119.070 0.104 0.000 2.389 209 H HA 0.171 4.727 4.556 -0.000 0.000 0.299 209 H C 0.947 176.262 175.328 -0.023 0.000 1.081 209 H CA 1.355 57.455 56.048 0.087 0.000 1.345 209 H CB 0.623 30.490 29.762 0.176 0.000 1.393 209 H HN 0.686 nan 8.280 nan 0.000 0.520 210 A N 0.682 123.563 122.820 0.101 0.000 2.488 210 A HA 0.497 4.817 4.320 -0.000 0.000 0.298 210 A C -0.379 177.220 177.584 0.024 0.000 1.044 210 A CA -0.565 51.481 52.037 0.015 0.000 0.693 210 A CB 1.389 20.418 19.000 0.050 0.000 1.272 210 A HN 0.035 nan 8.150 nan 0.000 0.402 211 V N -0.645 119.258 119.914 -0.018 0.000 2.975 211 V HA 1.038 5.158 4.120 -0.000 0.000 0.318 211 V C 0.246 176.363 176.094 0.038 0.000 1.077 211 V CA -0.263 62.038 62.300 0.001 0.000 1.000 211 V CB 1.604 33.373 31.823 -0.090 0.000 1.066 211 V HN 2.022 nan 8.190 nan 0.000 0.452 212 G N 0.839 109.668 108.800 0.048 0.000 2.455 212 G HA2 0.532 4.491 3.960 -0.000 0.000 0.298 212 G HA3 0.532 4.491 3.960 -0.000 0.000 0.298 212 G C -1.381 173.676 174.900 0.262 0.000 1.349 212 G CA -0.579 44.639 45.100 0.197 0.000 1.220 212 G HN 0.546 nan 8.290 nan 0.000 0.598 213 F N 2.080 122.154 119.950 0.206 0.000 2.450 213 F HA 0.472 4.999 4.527 0.000 0.000 0.339 213 F C 1.645 177.228 175.800 -0.363 0.000 1.146 213 F CA 0.161 58.161 58.000 0.000 0.000 1.267 213 F CB 1.406 40.368 39.000 -0.062 0.000 1.178 213 F HN 0.527 nan 8.300 nan 0.000 0.585 214 S N 3.226 118.541 115.700 -0.643 0.000 2.600 214 S HA 0.209 4.679 4.470 -0.000 0.000 0.265 214 S C -1.704 172.564 174.600 -0.553 0.000 1.325 214 S CA -0.970 56.406 58.200 -1.373 0.000 1.002 214 S CB 0.914 63.286 63.200 -1.380 0.000 0.921 214 S HN 0.475 nan 8.310 nan 0.000 0.554 215 P HA -0.066 nan 4.420 nan 0.000 0.219 215 P C 1.407 178.595 177.300 -0.187 0.000 1.150 215 P CA 1.379 64.376 63.100 -0.173 0.000 0.814 215 P CB -0.406 31.253 31.700 -0.068 0.000 0.787 216 S N -1.389 114.180 115.700 -0.219 0.000 2.474 216 S HA 0.125 4.595 4.470 -0.000 0.000 0.235 216 S C 1.968 176.457 174.600 -0.185 0.000 0.997 216 S CA 0.955 59.053 58.200 -0.169 0.000 0.949 216 S CB -1.357 61.751 63.200 -0.154 0.000 0.766 216 S HN 0.351 nan 8.310 nan 0.000 0.517 217 G N 2.993 111.620 108.800 -0.289 0.000 2.396 217 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.242 217 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.242 217 G C 0.645 175.511 174.900 -0.057 0.000 1.069 217 G CA 0.331 45.156 45.100 -0.457 0.000 0.633 217 G HN 0.777 nan 8.290 nan 0.000 0.517 218 N N 1.580 120.288 118.700 0.014 0.000 2.413 218 N HA 0.571 5.311 4.740 -0.000 0.000 0.207 218 N C 0.279 175.865 175.510 0.127 0.000 1.206 218 N CA 1.120 54.234 53.050 0.105 0.000 0.832 218 N CB 0.096 38.608 38.487 0.043 0.000 1.037 218 N HN 1.511 nan 8.380 nan 0.000 0.467 219 A N 0.068 122.963 122.820 0.124 0.000 2.549 219 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 219 A C -1.786 175.913 177.584 0.192 0.000 1.061 219 A CA -0.835 51.323 52.037 0.201 0.000 0.690 219 A CB 1.750 20.857 19.000 0.179 0.000 1.287 219 A HN 0.220 nan 8.150 nan 0.000 0.402 220 L N 1.808 123.168 121.223 0.228 0.000 2.439 220 L HA 0.816 5.156 4.340 -0.000 0.000 0.270 220 L C -0.673 176.314 176.870 0.195 0.000 0.972 220 L CA -0.222 54.697 54.840 0.132 0.000 0.836 220 L CB 1.219 43.244 42.059 -0.057 0.000 1.255 220 L HN 1.151 nan 8.230 nan 0.000 0.404 221 A N 5.242 128.244 122.820 0.303 0.000 2.330 221 A HA 0.783 5.103 4.320 -0.000 0.000 0.327 221 A C -1.528 176.067 177.584 0.020 0.000 1.155 221 A CA -0.425 51.655 52.037 0.072 0.000 0.803 221 A CB 1.100 20.096 19.000 -0.006 0.000 1.208 221 A HN 0.730 nan 8.150 nan 0.000 0.477 222 Y N -0.702 119.556 120.300 -0.070 0.000 2.545 222 Y HA 0.846 5.396 4.550 -0.000 0.000 0.348 222 Y C -0.242 175.608 175.900 -0.083 0.000 1.002 222 Y CA -1.286 56.764 58.100 -0.083 0.000 1.039 222 Y CB 1.376 39.777 38.460 -0.098 0.000 1.271 222 Y HN 0.885 nan 8.280 nan 0.000 0.467 223 A N 1.255 124.156 122.820 0.134 0.000 2.401 223 A HA 0.940 5.260 4.320 -0.000 0.000 0.310 223 A C -0.350 177.342 177.584 0.179 0.000 1.075 223 A CA -0.351 51.734 52.037 0.079 0.000 0.746 223 A CB 1.187 20.186 19.000 -0.001 0.000 1.277 223 A HN 1.462 nan 8.150 nan 0.000 0.425 224 G N -1.263 107.630 108.800 0.155 0.000 2.630 224 G HA2 0.453 4.413 3.960 -0.000 0.000 0.296 224 G HA3 0.453 4.413 3.960 -0.000 0.000 0.296 224 G C -0.024 175.009 174.900 0.223 0.000 1.285 224 G CA -0.429 44.794 45.100 0.204 0.000 0.958 224 G HN 0.915 nan 8.290 nan 0.000 0.479 225 H N -0.716 118.469 119.070 0.192 0.000 2.568 225 H HA -0.016 4.540 4.556 -0.000 0.000 0.281 225 H C 1.618 176.834 175.328 -0.186 0.000 1.028 225 H CA 1.213 57.265 56.048 0.008 0.000 1.199 225 H CB 0.364 30.009 29.762 -0.196 0.000 1.352 225 H HN 0.460 nan 8.280 nan 0.000 0.605 226 D N 0.111 120.463 120.400 -0.080 0.000 2.371 226 D HA -0.133 4.507 4.640 -0.000 0.000 0.221 226 D C 0.507 176.735 176.300 -0.120 0.000 0.986 226 D CA 1.112 55.044 54.000 -0.113 0.000 0.899 226 D CB -0.100 40.656 40.800 -0.074 0.000 0.902 226 D HN 0.525 nan 8.370 nan 0.000 0.530 227 S N -0.460 115.161 115.700 -0.132 0.000 3.749 227 S HA -0.186 4.283 4.470 -0.000 0.000 0.348 227 S C -0.116 174.438 174.600 -0.078 0.000 1.045 227 S CA 0.709 58.840 58.200 -0.114 0.000 1.051 227 S CB -2.683 60.441 63.200 -0.127 0.000 0.898 227 S HN 0.367 nan 8.310 nan 0.000 0.472 228 S N -0.883 114.780 115.700 -0.062 0.000 2.568 228 S HA 0.882 5.352 4.470 -0.000 0.000 0.293 228 S C -0.458 174.092 174.600 -0.083 0.000 1.089 228 S CA -0.240 57.920 58.200 -0.068 0.000 0.945 228 S CB 2.162 65.328 63.200 -0.058 0.000 1.077 228 S HN 1.572 nan 8.310 nan 0.000 0.485 229 V N 1.292 121.125 119.914 -0.134 0.000 2.823 229 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 229 V C -1.118 174.801 176.094 -0.291 0.000 1.072 229 V CA -0.166 62.011 62.300 -0.204 0.000 0.937 229 V CB 2.411 34.101 31.823 -0.221 0.000 1.013 229 V HN 1.154 nan 8.190 nan 0.000 0.430 230 T N 6.221 120.498 114.554 -0.461 0.000 2.985 230 T HA 0.508 4.858 4.350 -0.000 0.000 0.315 230 T C -0.199 174.148 174.700 -0.588 0.000 1.001 230 T CA 0.156 61.894 62.100 -0.604 0.000 1.016 230 T CB 0.973 69.263 68.868 -0.964 0.000 0.993 230 T HN 0.985 nan 8.240 nan 0.000 0.454 231 I N 1.835 122.168 120.570 -0.394 0.000 2.396 231 I HA 0.857 5.026 4.170 -0.000 0.000 0.289 231 I C 0.541 176.396 176.117 -0.437 0.000 1.056 231 I CA -1.183 59.938 61.300 -0.297 0.000 1.365 231 I CB -0.461 37.414 38.000 -0.209 0.000 1.407 231 I HN 0.928 nan 8.210 nan 0.000 0.509 232 A N 5.649 128.282 122.820 -0.313 0.000 2.332 232 A HA 0.752 5.072 4.320 -0.000 0.000 0.300 232 A C -0.896 176.627 177.584 -0.102 0.000 1.153 232 A CA -0.420 51.465 52.037 -0.252 0.000 0.764 232 A CB 0.279 19.243 19.000 -0.060 0.000 1.174 232 A HN 0.888 nan 8.150 nan 0.000 0.467 233 Y N 3.273 123.614 120.300 0.069 0.000 2.404 233 Y HA 0.392 4.942 4.550 -0.000 0.000 0.344 233 Y C -2.087 173.850 175.900 0.062 0.000 0.970 233 Y CA -2.265 55.875 58.100 0.067 0.000 1.180 233 Y CB 0.805 39.296 38.460 0.053 0.000 1.138 233 Y HN 0.498 nan 8.280 nan 0.000 0.510 234 P HA 0.054 nan 4.420 nan 0.000 0.272 234 P C 0.341 177.714 177.300 0.122 0.000 1.230 234 P CA -0.043 63.144 63.100 0.145 0.000 0.788 234 P CB 1.624 33.410 31.700 0.142 0.000 0.949 235 S N 0.431 116.184 115.700 0.088 0.000 2.583 235 S HA 0.552 5.022 4.470 -0.000 0.000 0.203 235 S C 0.301 174.933 174.600 0.052 0.000 0.952 235 S CA 0.754 58.994 58.200 0.068 0.000 0.887 235 S CB -0.338 62.896 63.200 0.057 0.000 0.857 235 S HN 0.618 nan 8.310 nan 0.000 0.611 236 A N 0.281 123.129 122.820 0.047 0.000 2.583 236 A HA 0.768 5.088 4.320 -0.000 0.000 0.289 236 A C -2.720 174.885 177.584 0.035 0.000 1.151 236 A CA -0.888 51.171 52.037 0.036 0.000 0.695 236 A CB 0.143 19.161 19.000 0.029 0.000 1.290 236 A HN 0.403 nan 8.150 nan 0.000 0.419 237 P HA 0.475 nan 4.420 nan 0.000 0.265 237 P C 0.287 177.602 177.300 0.025 0.000 1.222 237 P CA 1.782 64.898 63.100 0.026 0.000 0.767 237 P CB -0.456 31.255 31.700 0.019 0.000 0.801 238 E N -1.234 118.983 120.200 0.028 0.000 2.586 238 E HA -0.130 4.220 4.350 -0.000 0.000 0.259 238 E C 0.431 177.046 176.600 0.025 0.000 1.107 238 E CA 2.601 59.016 56.400 0.026 0.000 0.754 238 E CB -2.654 27.059 29.700 0.022 0.000 1.335 238 E HN 1.325 nan 8.360 nan 0.000 0.411 239 Q N -1.402 118.415 119.800 0.028 0.000 2.926 239 Q HA 0.904 5.244 4.340 -0.000 0.000 0.186 239 Q C -0.086 175.931 176.000 0.029 0.000 1.066 239 Q CA 0.635 56.454 55.803 0.027 0.000 0.821 239 Q CB -0.582 28.172 28.738 0.027 0.000 2.959 239 Q HN 1.573 nan 8.270 nan 0.000 0.406 240 P HA 0.830 nan 4.420 nan 0.000 0.306 240 P C -2.335 174.988 177.300 0.040 0.000 1.309 240 P CA -0.231 62.887 63.100 0.030 0.000 0.759 240 P CB 0.698 32.414 31.700 0.027 0.000 1.314 241 P HA 0.550 nan 4.420 nan 0.000 0.307 241 P C 0.678 178.013 177.300 0.058 0.000 1.417 241 P CA 0.660 63.791 63.100 0.052 0.000 0.973 241 P CB 1.037 32.763 31.700 0.043 0.000 1.048 242 R N 1.779 122.328 120.500 0.083 0.000 2.120 242 R HA 0.460 4.800 4.340 -0.000 0.000 0.234 242 R C 1.070 177.429 176.300 0.099 0.000 1.123 242 R CA 2.199 58.355 56.100 0.092 0.000 0.975 242 R CB -0.702 29.667 30.300 0.115 0.000 0.866 242 R HN 1.357 nan 8.270 nan 0.000 0.446 243 A N -1.489 121.390 122.820 0.099 0.000 2.573 243 A HA 0.535 4.855 4.320 -0.000 0.000 0.312 243 A C -1.397 176.172 177.584 -0.026 0.000 1.041 243 A CA -0.503 51.569 52.037 0.059 0.000 0.880 243 A CB 0.438 19.508 19.000 0.116 0.000 1.249 243 A HN 0.547 nan 8.150 nan 0.000 0.385 244 L N 4.376 125.566 121.223 -0.054 0.000 2.353 244 L HA 0.606 4.946 4.340 -0.000 0.000 0.270 244 L C -1.135 175.658 176.870 -0.129 0.000 1.003 244 L CA -0.659 54.118 54.840 -0.106 0.000 0.862 244 L CB 0.635 42.668 42.059 -0.045 0.000 1.221 244 L HN 0.619 nan 8.230 nan 0.000 0.430 245 I N 3.773 124.220 120.570 -0.205 0.000 2.307 245 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 245 I C 0.591 176.588 176.117 -0.199 0.000 1.021 245 I CA -0.182 61.015 61.300 -0.172 0.000 1.224 245 I CB 1.141 39.044 38.000 -0.161 0.000 1.376 245 I HN 0.498 nan 8.210 nan 0.000 0.470 246 T N 3.651 118.114 114.554 -0.152 0.000 2.875 246 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 246 T C -0.207 174.420 174.700 -0.121 0.000 0.995 246 T CA -0.676 61.330 62.100 -0.156 0.000 1.060 246 T CB 2.067 70.870 68.868 -0.108 0.000 0.967 246 T HN 0.206 nan 8.240 nan 0.000 0.476 247 V N 1.980 121.817 119.914 -0.128 0.000 2.407 247 V HA 0.728 4.848 4.120 -0.000 0.000 0.291 247 V C 0.438 176.487 176.094 -0.076 0.000 1.018 247 V CA -1.089 61.157 62.300 -0.091 0.000 0.842 247 V CB 1.101 32.868 31.823 -0.092 0.000 0.996 247 V HN 1.261 nan 8.190 nan 0.000 0.426 248 K N 4.873 125.239 120.400 -0.057 0.000 2.248 248 K HA 0.737 5.057 4.320 -0.000 0.000 0.281 248 K C -0.907 175.670 176.600 -0.039 0.000 1.054 248 K CA -0.314 55.942 56.287 -0.052 0.000 0.903 248 K CB 0.753 33.222 32.500 -0.052 0.000 1.077 248 K HN 0.509 nan 8.250 nan 0.000 0.474 249 L N 1.104 122.305 121.223 -0.038 0.000 2.387 249 L HA 0.457 4.796 4.340 -0.000 0.000 0.266 249 L C 1.248 178.089 176.870 -0.048 0.000 1.059 249 L CA -0.095 54.732 54.840 -0.022 0.000 0.801 249 L CB 2.206 44.268 42.059 0.005 0.000 1.223 249 L HN 0.733 nan 8.230 nan 0.000 0.456 250 S N -0.154 115.512 115.700 -0.057 0.000 2.489 250 S HA 0.518 4.988 4.470 -0.000 0.000 0.237 250 S C -0.082 174.483 174.600 -0.058 0.000 1.220 250 S CA -0.616 57.546 58.200 -0.064 0.000 1.231 250 S CB -0.362 62.795 63.200 -0.073 0.000 0.900 250 S HN 0.629 nan 8.310 nan 0.000 0.492 251 Q N 0.225 119.992 119.800 -0.055 0.000 2.377 251 Q HA 0.571 4.911 4.340 -0.000 0.000 0.279 251 Q C -0.460 175.500 176.000 -0.066 0.000 1.049 251 Q CA -0.763 55.012 55.803 -0.048 0.000 0.825 251 Q CB 2.059 30.781 28.738 -0.027 0.000 1.401 251 Q HN 0.517 nan 8.270 nan 0.000 0.404 252 L N 2.220 123.406 121.223 -0.063 0.000 2.720 252 L HA 0.088 4.428 4.340 -0.000 0.000 0.289 252 L C -1.877 174.939 176.870 -0.090 0.000 1.232 252 L CA -0.300 54.484 54.840 -0.093 0.000 0.915 252 L CB -1.469 40.573 42.059 -0.028 0.000 1.184 252 L HN 0.431 nan 8.230 nan 0.000 0.491 253 P HA 0.308 nan 4.420 nan 0.000 0.266 253 P C -0.931 176.363 177.300 -0.011 0.000 1.193 253 P CA -0.104 62.890 63.100 -0.177 0.000 0.770 253 P CB 0.581 32.030 31.700 -0.419 0.000 0.836 254 L N 0.351 121.556 121.223 -0.031 0.000 2.325 254 L HA 0.753 5.093 4.340 -0.000 0.000 0.279 254 L C 1.590 178.434 176.870 -0.044 0.000 1.054 254 L CA -0.477 54.339 54.840 -0.041 0.000 0.804 254 L CB -0.228 41.782 42.059 -0.082 0.000 1.200 254 L HN 0.369 nan 8.230 nan 0.000 0.436 255 R N 0.628 121.071 120.500 -0.095 0.000 2.437 255 R HA 0.575 4.915 4.340 -0.000 0.000 0.257 255 R C 0.664 176.966 176.300 0.004 0.000 0.927 255 R CA 0.581 56.637 56.100 -0.073 0.000 1.078 255 R CB -0.144 30.020 30.300 -0.227 0.000 1.161 255 R HN 0.736 nan 8.270 nan 0.000 0.529 256 S N -0.006 115.671 115.700 -0.037 0.000 2.592 256 S HA 0.655 5.124 4.470 -0.000 0.000 0.275 256 S C -1.430 173.122 174.600 -0.080 0.000 1.169 256 S CA -0.576 57.614 58.200 -0.016 0.000 0.958 256 S CB 0.628 63.835 63.200 0.012 0.000 1.095 256 S HN 0.811 nan 8.310 nan 0.000 0.471 257 L N 2.542 123.721 121.223 -0.073 0.000 2.283 257 L HA 1.075 5.415 4.340 -0.000 0.000 0.259 257 L C -1.425 175.375 176.870 -0.117 0.000 1.027 257 L CA -1.044 53.700 54.840 -0.159 0.000 0.828 257 L CB 1.282 43.217 42.059 -0.206 0.000 1.380 257 L HN 0.563 nan 8.230 nan 0.000 0.425 258 L N -3.079 118.025 121.223 -0.199 0.000 2.653 258 L HA 0.575 4.915 4.340 -0.000 0.000 0.257 258 L C -1.893 174.901 176.870 -0.128 0.000 0.969 258 L CA -0.656 54.142 54.840 -0.069 0.000 0.869 258 L CB 1.150 43.194 42.059 -0.024 0.000 1.439 258 L HN 0.680 nan 8.230 nan 0.000 0.414 259 W N 1.517 122.790 121.300 -0.045 0.000 2.387 259 W HA 0.681 5.341 4.660 0.000 0.000 0.310 259 W C 1.221 177.721 176.519 -0.033 0.000 1.181 259 W CA 0.240 57.565 57.345 -0.034 0.000 1.333 259 W CB 1.466 30.933 29.460 0.011 0.000 1.286 259 W HN 0.880 nan 8.180 nan 0.000 0.455 260 A N 3.413 126.291 122.820 0.096 0.000 1.933 260 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 260 A C 0.858 178.524 177.584 0.137 0.000 1.175 260 A CA 1.841 53.927 52.037 0.081 0.000 0.628 260 A CB -0.466 18.546 19.000 0.021 0.000 0.814 260 A HN 0.674 nan 8.150 nan 0.000 0.444 261 N N -4.337 114.479 118.700 0.193 0.000 3.179 261 N HA 0.361 5.101 4.740 -0.000 0.000 0.250 261 N C -0.058 175.627 175.510 0.291 0.000 1.507 261 N CA 0.229 53.389 53.050 0.183 0.000 0.883 261 N CB 0.341 38.898 38.487 0.116 0.000 1.435 261 N HN 0.046 nan 8.380 nan 0.000 0.532 262 E N -0.818 119.484 120.200 0.171 0.000 2.526 262 E HA 0.030 4.380 4.350 -0.000 0.000 0.198 262 E C 0.960 177.714 176.600 0.256 0.000 1.091 262 E CA 1.130 57.614 56.400 0.140 0.000 0.880 262 E CB -0.570 29.117 29.700 -0.021 0.000 0.873 262 E HN 0.559 nan 8.360 nan 0.000 0.527 263 S N -2.008 113.843 115.700 0.252 0.000 2.787 263 S HA 0.603 5.073 4.470 -0.000 0.000 0.255 263 S C -0.029 174.654 174.600 0.137 0.000 1.051 263 S CA 0.661 58.974 58.200 0.189 0.000 1.124 263 S CB 0.505 63.767 63.200 0.103 0.000 1.104 263 S HN 1.072 nan 8.310 nan 0.000 0.623 264 A N 1.398 124.299 122.820 0.135 0.000 2.513 264 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 264 A C -1.354 176.176 177.584 -0.091 0.000 1.052 264 A CA -0.572 51.461 52.037 -0.005 0.000 0.714 264 A CB 0.992 19.988 19.000 -0.006 0.000 1.279 264 A HN 0.542 nan 8.150 nan 0.000 0.397 265 I N 2.706 123.101 120.570 -0.292 0.000 2.436 265 I HA 0.695 4.865 4.170 -0.000 0.000 0.289 265 I C -1.345 174.530 176.117 -0.403 0.000 1.010 265 I CA -0.866 60.150 61.300 -0.474 0.000 1.098 265 I CB 1.666 39.080 38.000 -0.976 0.000 1.266 265 I HN 0.392 nan 8.210 nan 0.000 0.434 266 V N 7.179 126.854 119.914 -0.399 0.000 2.509 266 V HA 0.818 4.938 4.120 -0.000 0.000 0.284 266 V C 0.297 176.129 176.094 -0.437 0.000 1.047 266 V CA -0.087 61.943 62.300 -0.449 0.000 0.952 266 V CB 1.215 32.626 31.823 -0.687 0.000 0.988 266 V HN 0.877 nan 8.190 nan 0.000 0.469 267 A N 3.988 126.582 122.820 -0.378 0.000 2.517 267 A HA 0.943 5.263 4.320 -0.000 0.000 0.297 267 A C -0.687 176.743 177.584 -0.256 0.000 1.050 267 A CA -0.055 51.804 52.037 -0.297 0.000 0.694 267 A CB 1.819 20.663 19.000 -0.259 0.000 1.277 267 A HN 1.427 nan 8.150 nan 0.000 0.400 268 A N 0.597 123.288 122.820 -0.216 0.000 2.515 268 A HA 1.029 5.349 4.320 -0.000 0.000 0.296 268 A C 0.204 177.691 177.584 -0.161 0.000 1.094 268 A CA 0.016 51.939 52.037 -0.191 0.000 0.718 268 A CB 1.609 20.478 19.000 -0.218 0.000 1.307 268 A HN 2.508 nan 8.150 nan 0.000 0.408 269 G N -1.154 107.555 108.800 -0.153 0.000 2.696 269 G HA2 0.381 4.341 3.960 -0.000 0.000 0.151 269 G HA3 0.381 4.341 3.960 -0.000 0.000 0.151 269 G C -0.323 174.466 174.900 -0.186 0.000 1.197 269 G CA -0.127 44.862 45.100 -0.184 0.000 1.053 269 G HN 0.526 nan 8.290 nan 0.000 0.546 270 Y N 2.068 122.291 120.300 -0.129 0.000 2.736 270 Y HA -0.010 4.540 4.550 -0.000 0.000 0.298 270 Y C 2.791 178.649 175.900 -0.070 0.000 1.156 270 Y CA 1.541 59.584 58.100 -0.095 0.000 1.384 270 Y CB -0.962 37.430 38.460 -0.113 0.000 0.976 270 Y HN 0.565 nan 8.280 nan 0.000 0.556 271 N N -1.159 117.562 118.700 0.034 0.000 2.158 271 N HA 0.205 4.945 4.740 -0.000 0.000 0.190 271 N C 1.545 177.066 175.510 0.018 0.000 1.060 271 N CA 3.079 56.140 53.050 0.018 0.000 0.872 271 N CB -0.849 37.635 38.487 -0.005 0.000 1.055 271 N HN 0.488 nan 8.380 nan 0.000 0.452 272 Y N -2.838 117.461 120.300 -0.001 0.000 2.698 272 Y HA 0.504 5.054 4.550 -0.000 0.000 0.346 272 Y C 1.437 177.379 175.900 0.071 0.000 1.094 272 Y CA 0.765 58.894 58.100 0.049 0.000 1.397 272 Y CB -0.967 37.558 38.460 0.107 0.000 1.260 272 Y HN 1.215 nan 8.280 nan 0.000 0.509 273 S N 4.083 119.811 115.700 0.046 0.000 2.580 273 S HA 0.621 5.091 4.470 -0.000 0.000 0.274 273 S C -2.358 172.149 174.600 -0.155 0.000 1.329 273 S CA -0.695 57.493 58.200 -0.020 0.000 1.036 273 S CB -0.342 62.871 63.200 0.021 0.000 0.919 273 S HN 0.529 nan 8.310 nan 0.000 0.515 274 P HA 0.469 nan 4.420 nan 0.000 0.281 274 P C -0.010 177.164 177.300 -0.210 0.000 1.252 274 P CA -0.250 62.661 63.100 -0.316 0.000 0.778 274 P CB 0.471 31.903 31.700 -0.446 0.000 0.895 275 I N 3.159 123.617 120.570 -0.186 0.000 2.713 275 I HA 0.456 4.626 4.170 -0.000 0.000 0.300 275 I C -0.111 175.847 176.117 -0.264 0.000 1.009 275 I CA -0.851 60.340 61.300 -0.181 0.000 1.305 275 I CB 0.147 38.041 38.000 -0.177 0.000 1.430 275 I HN 0.375 nan 8.210 nan 0.000 0.546 276 L N 5.263 126.314 121.223 -0.286 0.000 2.318 276 L HA 0.785 5.125 4.340 -0.000 0.000 0.277 276 L C 0.006 176.657 176.870 -0.364 0.000 1.008 276 L CA -0.600 54.077 54.840 -0.272 0.000 0.846 276 L CB 0.687 42.660 42.059 -0.144 0.000 1.220 276 L HN 1.175 nan 8.230 nan 0.000 0.423 277 L N 3.347 124.352 121.223 -0.364 0.000 2.360 277 L HA 0.948 5.288 4.340 -0.000 0.000 0.271 277 L C 0.363 177.101 176.870 -0.221 0.000 1.057 277 L CA 0.060 54.704 54.840 -0.326 0.000 0.803 277 L CB 0.751 42.606 42.059 -0.340 0.000 1.207 277 L HN 0.806 nan 8.230 nan 0.000 0.445 278 Q N 1.984 121.696 119.800 -0.147 0.000 3.021 278 Q HA 0.620 4.960 4.340 -0.000 0.000 0.234 278 Q C 0.102 176.087 176.000 -0.025 0.000 0.930 278 Q CA -0.096 55.663 55.803 -0.074 0.000 0.714 278 Q CB 0.762 29.477 28.738 -0.038 0.000 1.325 278 Q HN 2.246 nan 8.270 nan 0.000 0.473 279 G N -0.393 108.402 108.800 -0.008 0.000 2.539 279 G HA2 0.556 4.516 3.960 -0.000 0.000 0.258 279 G HA3 0.556 4.516 3.960 -0.000 0.000 0.258 279 G C 0.637 175.635 174.900 0.162 0.000 1.202 279 G CA 0.832 45.976 45.100 0.073 0.000 0.851 279 G HN 1.287 nan 8.290 nan 0.000 0.556 280 N N -0.870 117.939 118.700 0.182 0.000 2.676 280 N HA 0.476 5.216 4.740 -0.000 0.000 0.301 280 N C 1.035 176.660 175.510 0.191 0.000 0.746 280 N CA 1.170 54.316 53.050 0.159 0.000 1.211 280 N CB -0.525 38.014 38.487 0.086 0.000 1.549 280 N HN 1.054 nan 8.380 nan 0.000 1.309 286 H N 0.145 119.183 119.070 -0.053 0.000 3.093 286 H HA 0.390 4.946 4.556 -0.000 0.000 0.311 286 H C 0.363 175.670 175.328 -0.035 0.000 1.294 286 H CA 0.417 56.435 56.048 -0.050 0.000 1.628 286 H CB 1.281 31.015 29.762 -0.046 0.000 1.874 286 H HN 0.214 nan 8.280 nan 0.000 0.574 287 T N 0.735 115.285 114.554 -0.007 0.000 2.995 287 T HA 0.196 4.546 4.350 -0.000 0.000 0.269 287 T C 1.439 176.157 174.700 0.030 0.000 1.091 287 T CA 1.477 63.582 62.100 0.009 0.000 1.128 287 T CB 0.114 68.974 68.868 -0.013 0.000 0.891 287 T HN 0.776 nan 8.240 nan 0.000 0.492 288 R N -0.608 119.915 120.500 0.037 0.000 3.682 288 R HA 0.608 4.948 4.340 -0.000 0.000 0.263 288 R C -0.504 175.841 176.300 0.075 0.000 0.907 288 R CA 0.382 56.520 56.100 0.063 0.000 0.758 288 R CB -0.577 29.749 30.300 0.044 0.000 1.758 288 R HN 0.157 nan 8.270 nan 0.000 0.430 289 D N -2.865 117.572 120.400 0.062 0.000 4.015 289 D HA 0.937 5.577 4.640 -0.000 0.000 0.190 289 D C 0.205 176.533 176.300 0.046 0.000 1.509 289 D CA 0.929 54.958 54.000 0.049 0.000 1.262 289 D CB 0.157 40.999 40.800 0.069 0.000 1.462 289 D HN 2.367 nan 8.370 nan 0.000 0.500 290 L N 0.038 121.307 121.223 0.077 0.000 2.691 290 L HA 0.695 5.035 4.340 -0.000 0.000 0.239 290 L C -0.461 176.516 176.870 0.178 0.000 1.062 290 L CA 0.600 55.535 54.840 0.159 0.000 1.002 290 L CB 0.336 42.509 42.059 0.191 0.000 1.232 290 L HN 1.369 nan 8.230 nan 0.000 0.542 291 D N 0.070 120.545 120.400 0.124 0.000 2.689 291 D HA 1.065 5.705 4.640 -0.000 0.000 0.255 291 D C 0.648 176.988 176.300 0.066 0.000 1.113 291 D CA 0.178 54.232 54.000 0.090 0.000 1.115 291 D CB 2.181 43.018 40.800 0.061 0.000 1.334 291 D HN 2.223 nan 8.370 nan 0.000 0.621 292 A N -1.030 121.815 122.820 0.041 0.000 2.585 292 A HA 0.643 4.963 4.320 -0.000 0.000 0.281 292 A C 1.443 179.036 177.584 0.014 0.000 0.945 292 A CA 1.124 53.174 52.037 0.021 0.000 1.031 292 A CB 0.069 19.073 19.000 0.007 0.000 1.221 292 A HN 1.024 nan 8.150 nan 0.000 0.496 293 G N 0.389 109.200 108.800 0.018 0.000 2.629 293 G HA2 0.349 4.309 3.960 -0.000 0.000 0.213 293 G HA3 0.349 4.309 3.960 -0.000 0.000 0.213 293 G C 1.064 175.970 174.900 0.010 0.000 1.425 293 G CA 0.819 45.926 45.100 0.013 0.000 0.929 293 G HN 0.908 nan 8.290 nan 0.000 0.527 294 T N 0.349 114.910 114.554 0.012 0.000 2.750 294 T HA 0.399 4.749 4.350 -0.000 0.000 0.277 294 T C 0.701 175.405 174.700 0.008 0.000 0.996 294 T CA 1.015 63.120 62.100 0.010 0.000 1.195 294 T CB -0.350 68.525 68.868 0.012 0.000 0.963 294 T HN 1.102 nan 8.240 nan 0.000 0.516 295 S N 0.373 116.075 115.700 0.005 0.000 2.924 295 S HA 0.511 4.981 4.470 -0.000 0.000 0.244 295 S C 1.303 175.903 174.600 0.001 0.000 0.842 295 S CA 0.422 58.623 58.200 0.002 0.000 1.086 295 S CB -0.422 62.778 63.200 -0.000 0.000 1.295 295 S HN 1.113 nan 8.310 nan 0.000 0.500 296 K N 1.944 122.346 120.400 0.002 0.000 2.155 296 K HA 0.350 4.670 4.320 -0.000 0.000 0.230 296 K C 0.995 177.595 176.600 -0.000 0.000 0.880 296 K CA 1.866 58.153 56.287 0.001 0.000 1.043 296 K CB -1.741 30.760 32.500 0.002 0.000 0.619 296 K HN 1.527 nan 8.250 nan 0.000 0.681 297 T N -2.867 111.688 114.554 0.000 0.000 2.894 297 T HA 0.676 5.026 4.350 -0.000 0.000 0.309 297 T C 0.119 174.819 174.700 -0.000 0.000 1.208 297 T CA 0.339 62.438 62.100 -0.001 0.000 1.016 297 T CB 0.990 69.858 68.868 -0.001 0.000 1.192 297 T HN 1.311 nan 8.240 nan 0.000 0.491 298 S N -0.600 115.100 115.700 -0.001 0.000 2.874 298 S HA 0.979 5.449 4.470 -0.000 0.000 0.318 298 S C -0.231 174.369 174.600 -0.001 0.000 1.109 298 S CA -0.276 57.923 58.200 -0.001 0.000 0.878 298 S CB 0.483 63.682 63.200 -0.002 0.000 1.307 298 S HN 2.174 nan 8.310 nan 0.000 0.592 299 F N 0.916 120.865 119.950 -0.001 0.000 2.794 299 F HA 0.760 5.287 4.527 -0.000 0.000 0.353 299 F C 0.568 176.367 175.800 -0.002 0.000 1.371 299 F CA 0.526 58.525 58.000 -0.001 0.000 1.173 299 F CB 0.224 39.224 39.000 -0.001 0.000 1.693 299 F HN 1.156 nan 8.300 nan 0.000 0.606 300 T N -2.507 112.045 114.554 -0.003 0.000 3.221 300 T HA 0.385 4.735 4.350 -0.000 0.000 0.250 300 T C 1.619 176.317 174.700 -0.004 0.000 0.988 300 T CA 2.076 64.174 62.100 -0.003 0.000 1.163 300 T CB -0.888 67.978 68.868 -0.004 0.000 1.098 300 T HN 1.395 nan 8.240 nan 0.000 0.422 301 H N -0.141 118.926 119.070 -0.004 0.000 2.399 301 H HA 0.575 5.131 4.556 -0.000 0.000 0.300 301 H C 2.227 177.553 175.328 -0.003 0.000 1.048 301 H CA 2.458 58.504 56.048 -0.004 0.000 1.370 301 H CB -0.612 29.147 29.762 -0.005 0.000 1.428 301 H HN 0.791 nan 8.280 nan 0.000 0.534 302 T N -2.484 112.068 114.554 -0.003 0.000 3.464 302 T HA 0.572 4.922 4.350 -0.000 0.000 0.222 302 T C 1.319 176.017 174.700 -0.002 0.000 0.982 302 T CA 0.882 62.981 62.100 -0.003 0.000 1.132 302 T CB 0.341 69.207 68.868 -0.003 0.000 1.226 302 T HN 1.553 nan 8.240 nan 0.000 0.346 303 G N -0.626 108.173 108.800 -0.002 0.000 2.318 303 G HA2 0.560 4.520 3.960 -0.000 0.000 0.306 303 G HA3 0.560 4.520 3.960 -0.000 0.000 0.306 303 G C -0.166 174.733 174.900 -0.002 0.000 1.696 303 G CA 0.724 45.823 45.100 -0.002 0.000 0.905 303 G HN 1.743 nan 8.290 nan 0.000 0.700 304 N N -1.318 117.381 118.700 -0.002 0.000 2.614 304 N HA 0.505 5.245 4.740 -0.000 0.000 0.276 304 N C 0.657 176.166 175.510 -0.002 0.000 1.119 304 N CA 2.465 55.514 53.050 -0.002 0.000 0.742 304 N CB -1.612 36.874 38.487 -0.001 0.000 0.900 304 N HN 2.960 nan 8.380 nan 0.000 0.549 305 T N -1.691 112.862 114.554 -0.003 0.000 3.486 305 T HA 0.930 5.280 4.350 -0.000 0.000 0.375 305 T C 0.705 175.403 174.700 -0.004 0.000 1.459 305 T CA 0.764 62.862 62.100 -0.003 0.000 1.151 305 T CB 0.388 69.254 68.868 -0.004 0.000 1.336 305 T HN 2.408 nan 8.240 nan 0.000 0.477 306 G N 0.637 109.435 108.800 -0.004 0.000 2.372 306 G HA2 0.637 4.597 3.960 -0.000 0.000 0.207 306 G HA3 0.637 4.597 3.960 -0.000 0.000 0.207 306 G C -0.207 174.690 174.900 -0.005 0.000 1.473 306 G CA 1.032 46.129 45.100 -0.005 0.000 1.183 306 G HN 1.343 nan 8.290 nan 0.000 0.607 307 E N 0.299 120.495 120.200 -0.007 0.000 2.402 307 E HA 0.877 5.227 4.350 -0.000 0.000 0.261 307 E C 1.429 178.024 176.600 -0.009 0.000 0.823 307 E CA 0.653 57.049 56.400 -0.007 0.000 1.205 307 E CB 0.039 29.735 29.700 -0.007 0.000 1.431 307 E HN 2.382 nan 8.360 nan 0.000 0.518 308 G N -2.353 106.440 108.800 -0.012 0.000 2.299 308 G HA2 0.655 4.615 3.960 -0.000 0.000 0.312 308 G HA3 0.655 4.615 3.960 -0.000 0.000 0.312 308 G C -0.745 174.143 174.900 -0.020 0.000 1.654 308 G CA 0.694 45.785 45.100 -0.017 0.000 0.912 308 G HN 1.197 nan 8.290 nan 0.000 0.667 309 R N -0.908 119.578 120.500 -0.023 0.000 2.664 309 R HA 1.012 5.352 4.340 -0.000 0.000 0.260 309 R C -0.473 175.810 176.300 -0.029 0.000 1.062 309 R CA 0.763 56.848 56.100 -0.026 0.000 0.902 309 R CB 0.758 31.045 30.300 -0.021 0.000 1.258 309 R HN 2.402 nan 8.270 nan 0.000 0.465 310 E N -0.548 119.632 120.200 -0.034 0.000 4.071 310 E HA 0.546 4.896 4.350 -0.000 0.000 0.230 310 E C -0.012 176.565 176.600 -0.037 0.000 1.138 310 E CA 0.577 56.955 56.400 -0.036 0.000 1.388 310 E CB -0.011 29.663 29.700 -0.043 0.000 1.220 310 E HN 1.786 nan 8.360 nan 0.000 0.404 338 S N 0.116 115.822 115.700 0.010 0.000 2.579 338 S HA 0.871 5.341 4.470 -0.000 0.000 0.272 338 S C 0.057 174.668 174.600 0.019 0.000 1.141 338 S CA -0.837 57.372 58.200 0.015 0.000 0.843 338 S CB 0.736 63.944 63.200 0.013 0.000 1.122 338 S HN 1.549 nan 8.310 nan 0.000 0.468 339 L N 1.372 122.611 121.223 0.026 0.000 2.628 339 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 339 L C -1.722 175.168 176.870 0.034 0.000 1.209 339 L CA -0.728 54.132 54.840 0.033 0.000 0.930 339 L CB -1.121 40.965 42.059 0.043 0.000 1.183 339 L HN 0.753 nan 8.230 nan 0.000 0.492 340 P HA 0.331 nan 4.420 nan 0.000 0.241 340 P C -0.460 176.870 177.300 0.049 0.000 1.760 340 P CA 0.187 63.305 63.100 0.031 0.000 1.081 340 P CB -0.237 31.478 31.700 0.025 0.000 1.975 341 T N -0.845 113.745 114.554 0.059 0.000 2.853 341 T HA 0.352 4.702 4.350 -0.000 0.000 0.311 341 T C 1.682 176.428 174.700 0.077 0.000 1.307 341 T CA -0.265 61.895 62.100 0.101 0.000 1.019 341 T CB 1.457 70.407 68.868 0.137 0.000 1.264 341 T HN -0.117 nan 8.240 nan 0.000 0.497 342 V N 0.774 120.747 119.914 0.099 0.000 2.252 342 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 342 V C 1.239 177.262 176.094 -0.119 0.000 1.056 342 V CA 1.619 63.884 62.300 -0.058 0.000 1.022 342 V CB -0.984 30.759 31.823 -0.132 0.000 0.641 342 V HN 0.805 nan 8.190 nan 0.000 0.445 343 H N -1.474 117.667 119.070 0.117 0.000 2.509 343 H HA 0.532 5.088 4.556 -0.000 0.000 0.359 343 H C 0.003 175.363 175.328 0.053 0.000 1.253 343 H CA 0.160 56.256 56.048 0.080 0.000 1.373 343 H CB 1.707 31.530 29.762 0.102 0.000 1.555 343 H HN 0.560 nan 8.280 nan 0.000 0.586 344 Q N -0.339 119.567 119.800 0.177 0.000 2.043 344 Q HA 0.065 4.405 4.340 -0.000 0.000 0.219 344 Q C 0.262 176.314 176.000 0.086 0.000 0.762 344 Q CA -0.110 55.753 55.803 0.101 0.000 0.943 344 Q CB 1.004 29.779 28.738 0.061 0.000 1.194 344 Q HN 0.446 nan 8.270 nan 0.000 0.447 345 N N 0.037 118.794 118.700 0.094 0.000 3.245 345 N HA 0.481 5.220 4.740 -0.000 0.000 0.333 345 N C -0.281 175.243 175.510 0.024 0.000 1.403 345 N CA 0.317 53.403 53.050 0.059 0.000 0.648 345 N CB 0.048 38.565 38.487 0.049 0.000 1.572 345 N HN 0.056 nan 8.380 nan 0.000 0.516 346 M N 0.700 120.280 119.600 -0.034 0.000 2.288 346 M HA 0.453 4.933 4.480 -0.000 0.000 0.334 346 M C 0.529 176.696 176.300 -0.222 0.000 1.150 346 M CA -0.432 54.774 55.300 -0.156 0.000 1.118 346 M CB -0.416 32.013 32.600 -0.286 0.000 1.501 346 M HN 0.338 nan 8.290 nan 0.000 0.462 347 I N 2.004 122.390 120.570 -0.307 0.000 2.882 347 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 347 I C 1.188 177.138 176.117 -0.278 0.000 1.139 347 I CA 0.792 61.879 61.300 -0.355 0.000 1.379 347 I CB 1.204 39.018 38.000 -0.310 0.000 1.410 347 I HN 0.941 nan 8.210 nan 0.000 0.594 348 A N 4.412 127.122 122.820 -0.183 0.000 2.080 348 A HA 0.304 4.624 4.320 -0.000 0.000 0.211 348 A C 0.576 178.140 177.584 -0.032 0.000 1.708 348 A CA 0.716 52.696 52.037 -0.096 0.000 0.825 348 A CB -0.017 18.963 19.000 -0.034 0.000 1.261 348 A HN 0.717 nan 8.150 nan 0.000 0.573 349 T N -2.123 112.439 114.554 0.013 0.000 2.883 349 T HA 0.685 5.035 4.350 -0.000 0.000 0.301 349 T C -1.101 173.651 174.700 0.086 0.000 1.158 349 T CA -0.529 61.612 62.100 0.068 0.000 1.007 349 T CB 1.332 70.273 68.868 0.122 0.000 1.186 349 T HN 0.229 nan 8.240 nan 0.000 0.499 350 L N 0.856 122.134 121.223 0.091 0.000 2.333 350 L HA 0.852 5.192 4.340 -0.000 0.000 0.280 350 L C 0.460 177.432 176.870 0.170 0.000 1.004 350 L CA -1.032 53.892 54.840 0.140 0.000 0.820 350 L CB 1.421 43.483 42.059 0.006 0.000 1.247 350 L HN 1.051 nan 8.230 nan 0.000 0.416 351 R N 3.387 124.036 120.500 0.249 0.000 2.599 351 R HA 0.782 5.122 4.340 -0.000 0.000 0.295 351 R C -2.974 173.503 176.300 0.295 0.000 0.963 351 R CA -1.913 54.339 56.100 0.254 0.000 0.883 351 R CB 0.607 31.072 30.300 0.274 0.000 1.171 351 R HN 0.314 nan 8.270 nan 0.000 0.450 352 P HA 0.114 nan 4.420 nan 0.000 0.266 352 P C -0.572 176.880 177.300 0.253 0.000 1.195 352 P CA 0.348 63.603 63.100 0.259 0.000 0.768 352 P CB 0.389 32.204 31.700 0.192 0.000 0.838 353 Y N 2.604 122.950 120.300 0.077 0.000 2.652 353 Y HA 0.554 5.104 4.550 -0.000 0.000 0.275 353 Y C 0.003 175.879 175.900 -0.040 0.000 1.133 353 Y CA 0.336 58.401 58.100 -0.059 0.000 1.246 353 Y CB 0.727 39.088 38.460 -0.165 0.000 1.334 353 Y HN 0.451 nan 8.280 nan 0.000 0.493 354 A N -0.139 122.723 122.820 0.070 0.000 2.604 354 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 354 A C -0.655 176.969 177.584 0.067 0.000 1.067 354 A CA -0.136 51.897 52.037 -0.006 0.000 0.683 354 A CB 1.045 20.051 19.000 0.009 0.000 1.281 354 A HN 0.648 nan 8.150 nan 0.000 0.407 355 G N -1.451 107.371 108.800 0.036 0.000 2.328 355 G HA2 0.796 4.756 3.960 -0.000 0.000 0.295 355 G HA3 0.796 4.756 3.960 -0.000 0.000 0.295 355 G C -0.343 174.578 174.900 0.035 0.000 1.413 355 G CA 0.673 45.806 45.100 0.054 0.000 0.817 355 G HN 1.661 nan 8.290 nan 0.000 0.546 356 T N -1.091 113.486 114.554 0.039 0.000 2.902 356 T HA 0.937 5.287 4.350 -0.000 0.000 0.287 356 T C -1.357 173.361 174.700 0.030 0.000 1.048 356 T CA -0.216 61.901 62.100 0.029 0.000 0.941 356 T CB -0.010 68.875 68.868 0.028 0.000 1.432 356 T HN 1.229 nan 8.240 nan 0.000 0.586 357 P HA 0.455 nan 4.420 nan 0.000 0.264 357 P C 1.186 178.500 177.300 0.025 0.000 1.229 357 P CA 0.924 64.036 63.100 0.021 0.000 0.780 357 P CB -1.007 30.701 31.700 0.014 0.000 0.808 358 G N 1.097 109.913 108.800 0.028 0.000 2.205 358 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.269 358 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.269 358 G C 0.323 175.253 174.900 0.050 0.000 0.977 358 G CA 0.795 45.913 45.100 0.030 0.000 0.652 358 G HN 1.206 nan 8.290 nan 0.000 0.539 359 N N -0.623 118.110 118.700 0.055 0.000 2.314 359 N HA 0.804 5.544 4.740 -0.000 0.000 0.304 359 N C -0.479 175.080 175.510 0.083 0.000 1.073 359 N CA -0.189 52.903 53.050 0.070 0.000 0.822 359 N CB 1.440 39.962 38.487 0.058 0.000 1.280 359 N HN 0.511 nan 8.380 nan 0.000 0.489 360 I N 1.097 121.728 120.570 0.103 0.000 2.433 360 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 360 I C 1.135 177.339 176.117 0.145 0.000 1.001 360 I CA -0.672 60.706 61.300 0.130 0.000 1.119 360 I CB 2.461 40.550 38.000 0.149 0.000 1.289 360 I HN 0.856 nan 8.210 nan 0.000 0.438 361 T N 1.131 115.776 114.554 0.151 0.000 2.969 361 T HA 0.517 4.867 4.350 -0.000 0.000 0.250 361 T C 0.361 175.165 174.700 0.174 0.000 1.021 361 T CA -0.131 62.054 62.100 0.141 0.000 1.003 361 T CB 0.655 69.581 68.868 0.096 0.000 1.040 361 T HN 0.608 nan 8.240 nan 0.000 0.492 362 A N 1.169 124.122 122.820 0.221 0.000 2.517 362 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 362 A C -1.432 176.344 177.584 0.319 0.000 1.050 362 A CA -1.203 50.951 52.037 0.195 0.000 0.694 362 A CB 1.062 20.162 19.000 0.166 0.000 1.277 362 A HN 0.593 nan 8.150 nan 0.000 0.400 363 F N -0.356 119.690 119.950 0.159 0.000 2.599 363 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 363 F C 0.012 175.901 175.800 0.149 0.000 1.076 363 F CA -0.626 57.467 58.000 0.154 0.000 0.937 363 F CB 1.585 40.654 39.000 0.114 0.000 1.282 363 F HN 0.533 nan 8.300 nan 0.000 0.460 364 T N -0.501 114.200 114.554 0.245 0.000 2.895 364 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 364 T C -0.503 174.407 174.700 0.351 0.000 1.014 364 T CA -0.672 61.512 62.100 0.140 0.000 1.037 364 T CB 1.362 70.228 68.868 -0.004 0.000 1.006 364 T HN 0.931 nan 8.240 nan 0.000 0.468 365 S N 0.978 116.911 115.700 0.388 0.000 2.478 365 S HA 0.620 5.090 4.470 -0.000 0.000 0.312 365 S C -0.254 174.523 174.600 0.295 0.000 1.094 365 S CA -0.815 57.627 58.200 0.403 0.000 1.081 365 S CB 1.499 65.116 63.200 0.694 0.000 1.007 365 S HN 0.785 nan 8.310 nan 0.000 0.475 366 S N 2.214 118.020 115.700 0.177 0.000 2.541 366 S HA 0.777 5.246 4.470 -0.000 0.000 0.283 366 S C 0.264 174.898 174.600 0.058 0.000 1.196 366 S CA -0.314 57.965 58.200 0.133 0.000 1.062 366 S CB 0.491 63.751 63.200 0.100 0.000 1.009 366 S HN 1.175 nan 8.310 nan 0.000 0.502 367 G N 1.752 110.621 108.800 0.114 0.000 2.524 367 G HA2 0.448 4.408 3.960 -0.000 0.000 0.310 367 G HA3 0.448 4.408 3.960 -0.000 0.000 0.310 367 G C 0.541 175.470 174.900 0.047 0.000 1.279 367 G CA -0.605 44.525 45.100 0.050 0.000 0.974 367 G HN 0.659 nan 8.290 nan 0.000 0.484 368 T N 0.441 114.997 114.554 0.002 0.000 2.962 368 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 368 T C 1.825 176.551 174.700 0.043 0.000 1.088 368 T CA 1.562 63.670 62.100 0.012 0.000 1.127 368 T CB -0.043 68.818 68.868 -0.013 0.000 0.883 368 T HN 0.709 nan 8.240 nan 0.000 0.493 369 D N 0.723 121.170 120.400 0.078 0.000 2.347 369 D HA 0.123 4.763 4.640 -0.000 0.000 0.213 369 D C 1.736 178.076 176.300 0.067 0.000 0.985 369 D CA 0.937 54.986 54.000 0.080 0.000 0.879 369 D CB -0.408 40.457 40.800 0.109 0.000 0.919 369 D HN 0.495 nan 8.370 nan 0.000 0.526 370 G N -0.179 108.667 108.800 0.077 0.000 2.279 370 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 370 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 370 G C 0.834 175.756 174.900 0.037 0.000 1.015 370 G CA 0.399 45.528 45.100 0.048 0.000 0.621 370 G HN 0.790 nan 8.290 nan 0.000 0.506 371 R N 0.243 120.768 120.500 0.042 0.000 2.585 371 R HA 0.580 4.920 4.340 -0.000 0.000 0.275 371 R C 0.183 176.491 176.300 0.013 0.000 1.018 371 R CA 0.949 57.018 56.100 -0.052 0.000 1.072 371 R CB 0.217 30.382 30.300 -0.224 0.000 0.953 371 R HN 1.253 nan 8.270 nan 0.000 0.419 372 V N 3.421 123.281 119.914 -0.091 0.000 2.407 372 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 372 V C -0.401 175.569 176.094 -0.206 0.000 1.018 372 V CA -0.916 61.324 62.300 -0.100 0.000 0.842 372 V CB 1.665 33.350 31.823 -0.230 0.000 0.996 372 V HN 0.681 nan 8.190 nan 0.000 0.426 373 V N 4.675 124.490 119.914 -0.165 0.000 2.555 373 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 373 V C 0.296 176.112 176.094 -0.463 0.000 1.038 373 V CA -0.676 61.379 62.300 -0.409 0.000 0.887 373 V CB 1.743 33.185 31.823 -0.635 0.000 0.991 373 V HN 0.822 nan 8.190 nan 0.000 0.434 374 L N 3.767 124.631 121.223 -0.599 0.000 2.259 374 L HA 0.643 4.983 4.340 -0.000 0.000 0.288 374 L C -0.720 175.767 176.870 -0.639 0.000 1.051 374 L CA -0.427 54.037 54.840 -0.626 0.000 0.824 374 L CB -0.147 41.502 42.059 -0.683 0.000 1.206 374 L HN 0.913 nan 8.230 nan 0.000 0.429 375 W N 3.075 123.999 121.300 -0.628 0.000 2.292 375 W HA 0.574 5.234 4.660 -0.000 0.000 0.352 375 W C 1.039 177.205 176.519 -0.588 0.000 0.962 375 W CA -0.097 56.827 57.345 -0.702 0.000 1.496 375 W CB 0.613 29.327 29.460 -1.243 0.000 1.381 375 W HN 0.865 nan 8.180 nan 0.000 0.363 376 T N 2.883 117.340 114.554 -0.162 0.000 3.474 376 T HA 0.436 4.786 4.350 -0.000 0.000 0.270 376 T C 0.874 175.590 174.700 0.026 0.000 1.079 376 T CA -0.219 61.848 62.100 -0.055 0.000 1.110 376 T CB -0.666 68.172 68.868 -0.051 0.000 1.087 376 T HN 0.473 nan 8.240 nan 0.000 0.784 377 L N 0.000 121.279 121.223 0.093 0.000 2.949 377 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 377 L CA 0.000 54.945 54.840 0.175 0.000 0.813 377 L CB 0.000 42.245 42.059 0.310 0.000 0.961 377 L HN 0.000 nan 8.230 nan 0.000 0.502