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 3gms_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLHGKLIQFH KFGNPKDVLQ VEYKNIEPLK DNEVFVRMLV RPINPSDLIP DATA SEQUENCE ITGAYAHRIP LPNIPGYEGV GIVENVGAFV SRELIGKRVL PLRGEGTWQE DATA SEQUENCE YVKTSADFVV PIPDSIDDFT AAQMYINPLT AWVTCTETLN LQRNDVLLVN DATA SEQUENCE ACGSAIGHLF AQLSQILNFR LIAVTRNNKH TEELLRLGAA YVIDTSTAPL DATA SEQUENCE YETVMELTNG IGADAAIDSI GGPDGNELAF SLRPNGHFLT IGLLSGIQVN DATA SEQUENCE WAEIVTKAKV HANIFHLRHW NDEVSPYKWQ ETFRHLIRLV ENEQLRFMKV DATA SEQUENCE HSTYELADVK AAVDVVQSAE KTKGKVFLTS Y 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.655 174.600 0.091 0.000 1.055 0 S CA 0.000 58.227 58.200 0.046 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 1 L N 2.752 123.965 121.223 -0.016 0.000 2.462 1 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 1 L C -0.576 176.255 176.870 -0.065 0.000 1.166 1 L CA 1.177 56.025 54.840 0.013 0.000 0.880 1 L CB -0.443 41.572 42.059 -0.073 0.000 1.142 1 L HN 0.876 nan 8.230 nan 0.000 0.473 2 H N 2.418 121.552 119.070 0.107 0.000 2.679 2 H HA 0.816 5.372 4.556 -0.001 0.000 0.367 2 H C -0.040 175.482 175.328 0.323 0.000 1.162 2 H CA -0.160 55.992 56.048 0.173 0.000 1.181 2 H CB 1.942 31.790 29.762 0.144 0.000 1.693 2 H HN 0.764 nan 8.280 nan 0.000 0.538 3 G N 0.970 110.053 108.800 0.473 0.000 2.591 3 G HA2 0.394 4.353 3.960 -0.000 0.000 0.306 3 G HA3 0.394 4.353 3.960 -0.000 0.000 0.306 3 G C -1.189 173.910 174.900 0.332 0.000 1.334 3 G CA -0.844 44.564 45.100 0.512 0.000 0.981 3 G HN 0.511 nan 8.290 nan 0.000 0.491 4 K N 0.516 121.013 120.400 0.161 0.000 2.154 4 K HA 0.697 5.017 4.320 -0.000 0.000 0.264 4 K C -0.393 176.151 176.600 -0.092 0.000 1.008 4 K CA -0.457 55.734 56.287 -0.160 0.000 0.937 4 K CB 0.814 33.174 32.500 -0.234 0.000 1.002 4 K HN 0.555 nan 8.250 nan 0.000 0.469 5 L N 0.375 121.513 121.223 -0.142 0.000 2.582 5 L HA 0.535 4.874 4.340 -0.000 0.000 0.257 5 L C -1.281 175.572 176.870 -0.028 0.000 0.974 5 L CA -1.216 53.601 54.840 -0.039 0.000 0.851 5 L CB 1.243 43.301 42.059 -0.001 0.000 1.424 5 L HN 0.317 nan 8.230 nan 0.000 0.412 6 I N 1.988 122.591 120.570 0.055 0.000 2.359 6 I HA 0.560 4.730 4.170 -0.000 0.000 0.294 6 I C -0.206 175.966 176.117 0.093 0.000 0.987 6 I CA 0.119 61.485 61.300 0.110 0.000 1.225 6 I CB 1.304 39.452 38.000 0.247 0.000 1.366 6 I HN 0.846 nan 8.210 nan 0.000 0.466 7 Q N 5.843 125.685 119.800 0.069 0.000 2.421 7 Q HA 0.667 5.006 4.340 -0.000 0.000 0.280 7 Q C -1.746 174.286 176.000 0.052 0.000 1.085 7 Q CA -0.659 55.109 55.803 -0.059 0.000 0.807 7 Q CB 2.981 31.613 28.738 -0.178 0.000 1.405 7 Q HN 0.481 nan 8.270 nan 0.000 0.419 8 F N -0.258 119.588 119.950 -0.173 0.000 2.551 8 F HA 0.564 5.092 4.527 0.002 0.000 0.316 8 F C -0.026 175.604 175.800 -0.283 0.000 1.089 8 F CA -0.751 57.173 58.000 -0.126 0.000 0.915 8 F CB 1.311 40.273 39.000 -0.063 0.000 1.186 8 F HN 0.627 nan 8.300 nan 0.000 0.456 9 H N 0.780 119.838 119.070 -0.021 0.000 2.648 9 H HA 0.329 4.884 4.556 -0.001 0.000 0.265 9 H C -0.423 174.825 175.328 -0.133 0.000 0.961 9 H CA 0.080 56.050 56.048 -0.129 0.000 1.185 9 H CB 0.684 30.403 29.762 -0.072 0.000 1.449 9 H HN 0.516 nan 8.280 nan 0.000 0.523 10 K N 0.634 121.077 120.400 0.072 0.000 2.482 10 K HA 0.292 4.612 4.320 -0.000 0.000 0.257 10 K C -1.212 175.426 176.600 0.063 0.000 0.969 10 K CA -0.827 55.445 56.287 -0.025 0.000 0.842 10 K CB 2.253 34.780 32.500 0.044 0.000 1.359 10 K HN -0.206 nan 8.250 nan 0.000 0.441 11 F N 0.637 120.689 119.950 0.170 0.000 2.410 11 F HA 0.511 5.037 4.527 -0.001 0.000 0.334 11 F C 1.256 177.055 175.800 -0.002 0.000 1.134 11 F CA 0.657 58.697 58.000 0.067 0.000 1.227 11 F CB 1.088 40.102 39.000 0.024 0.000 1.194 11 F HN 0.745 nan 8.300 nan 0.000 0.571 12 G N 0.938 109.818 108.800 0.132 0.000 2.333 12 G HA2 0.042 4.001 3.960 -0.000 0.000 0.288 12 G HA3 0.042 4.001 3.960 -0.000 0.000 0.288 12 G C -1.616 173.270 174.900 -0.023 0.000 1.286 12 G CA -1.270 43.858 45.100 0.045 0.000 0.865 12 G HN 0.422 nan 8.290 nan 0.000 0.506 13 N N 1.382 120.070 118.700 -0.020 0.000 2.454 13 N HA 0.197 4.936 4.740 -0.000 0.000 0.260 13 N C -1.612 173.872 175.510 -0.044 0.000 1.218 13 N CA -0.676 52.353 53.050 -0.036 0.000 0.904 13 N CB 1.522 39.997 38.487 -0.019 0.000 1.065 13 N HN 0.070 nan 8.380 nan 0.000 0.462 14 P HA -0.202 nan 4.420 nan 0.000 0.217 14 P C 1.363 178.656 177.300 -0.013 0.000 1.148 14 P CA 1.603 64.667 63.100 -0.060 0.000 0.828 14 P CB 0.212 31.888 31.700 -0.040 0.000 0.783 15 K N -0.633 119.760 120.400 -0.012 0.000 2.209 15 K HA -0.164 4.155 4.320 -0.000 0.000 0.204 15 K C 0.952 177.558 176.600 0.011 0.000 1.048 15 K CA 1.701 57.987 56.287 -0.002 0.000 0.940 15 K CB -0.654 31.841 32.500 -0.008 0.000 0.729 15 K HN 0.107 nan 8.250 nan 0.000 0.451 16 D N 1.065 121.472 120.400 0.011 0.000 2.240 16 D HA -0.054 4.586 4.640 -0.000 0.000 0.206 16 D C 1.958 178.284 176.300 0.044 0.000 0.963 16 D CA 1.322 55.337 54.000 0.024 0.000 0.863 16 D CB 0.597 41.410 40.800 0.020 0.000 0.973 16 D HN 0.318 nan 8.370 nan 0.000 0.501 17 V N -1.888 118.055 119.914 0.049 0.000 3.635 17 V HA 0.268 4.388 4.120 -0.000 0.000 0.266 17 V C 0.888 177.075 176.094 0.155 0.000 1.316 17 V CA -0.216 62.145 62.300 0.101 0.000 1.060 17 V CB -0.135 31.751 31.823 0.104 0.000 0.820 17 V HN -0.107 nan 8.190 nan 0.000 0.447 18 L N 2.528 123.821 121.223 0.116 0.000 2.410 18 L HA 0.397 4.736 4.340 -0.000 0.000 0.273 18 L C 0.003 176.955 176.870 0.136 0.000 1.152 18 L CA 0.620 55.554 54.840 0.157 0.000 0.855 18 L CB 0.599 42.740 42.059 0.137 0.000 1.129 18 L HN 0.423 nan 8.230 nan 0.000 0.463 19 Q N 2.633 122.525 119.800 0.152 0.000 2.394 19 Q HA 0.492 4.831 4.340 -0.000 0.000 0.273 19 Q C -1.197 174.851 176.000 0.080 0.000 1.089 19 Q CA -0.923 54.950 55.803 0.116 0.000 0.812 19 Q CB 3.199 32.028 28.738 0.152 0.000 1.353 19 Q HN 0.335 nan 8.270 nan 0.000 0.438 20 V N 2.244 122.183 119.914 0.042 0.000 2.406 20 V HA 0.295 4.415 4.120 -0.000 0.000 0.272 20 V C -0.118 175.944 176.094 -0.054 0.000 1.043 20 V CA 0.002 62.288 62.300 -0.024 0.000 0.915 20 V CB 0.873 32.675 31.823 -0.036 0.000 0.988 20 V HN 0.748 nan 8.190 nan 0.000 0.466 21 E N 3.063 123.183 120.200 -0.134 0.000 2.450 21 E HA 0.650 5.000 4.350 -0.000 0.000 0.272 21 E C -1.867 174.564 176.600 -0.282 0.000 0.967 21 E CA -0.851 55.501 56.400 -0.080 0.000 0.818 21 E CB 2.596 32.331 29.700 0.059 0.000 1.401 21 E HN 0.558 nan 8.360 nan 0.000 0.450 22 Y N 0.268 120.629 120.300 0.101 0.000 2.512 22 Y HA 0.391 4.941 4.550 0.000 0.000 0.348 22 Y C -0.435 175.561 175.900 0.160 0.000 0.990 22 Y CA -0.905 57.275 58.100 0.133 0.000 1.033 22 Y CB 2.082 40.616 38.460 0.123 0.000 1.259 22 Y HN 0.329 nan 8.280 nan 0.000 0.461 23 K N 1.226 121.832 120.400 0.342 0.000 2.477 23 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 23 K C -1.415 175.283 176.600 0.163 0.000 0.952 23 K CA -0.977 55.448 56.287 0.230 0.000 0.826 23 K CB 2.227 34.804 32.500 0.129 0.000 1.331 23 K HN 0.666 nan 8.250 nan 0.000 0.437 24 N N 2.431 121.125 118.700 -0.011 0.000 2.518 24 N HA 0.049 4.789 4.740 -0.000 0.000 0.266 24 N C -0.537 174.872 175.510 -0.169 0.000 1.196 24 N CA -0.296 52.551 53.050 -0.337 0.000 0.947 24 N CB 0.504 38.809 38.487 -0.303 0.000 1.098 24 N HN 0.451 nan 8.380 nan 0.000 0.450 25 I N 3.097 123.541 120.570 -0.209 0.000 2.337 25 I HA 0.125 4.294 4.170 -0.000 0.000 0.291 25 I C 0.631 176.643 176.117 -0.175 0.000 1.046 25 I CA -0.121 61.093 61.300 -0.142 0.000 1.324 25 I CB 0.407 38.290 38.000 -0.194 0.000 1.409 25 I HN 0.477 nan 8.210 nan 0.000 0.494 26 E N 7.144 127.268 120.200 -0.127 0.000 2.374 26 E HA 0.306 4.655 4.350 -0.000 0.000 0.260 26 E C -2.089 174.406 176.600 -0.175 0.000 1.101 26 E CA -1.422 54.903 56.400 -0.126 0.000 0.907 26 E CB 0.190 29.842 29.700 -0.079 0.000 1.014 26 E HN 0.369 nan 8.360 nan 0.000 0.427 27 P HA -0.007 nan 4.420 nan 0.000 0.268 27 P C -0.776 176.427 177.300 -0.162 0.000 1.208 27 P CA 0.161 63.157 63.100 -0.174 0.000 0.777 27 P CB 0.421 32.042 31.700 -0.132 0.000 0.875 28 L N 1.993 123.109 121.223 -0.180 0.000 2.371 28 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 28 L C 0.981 177.776 176.870 -0.125 0.000 1.124 28 L CA -0.423 54.334 54.840 -0.138 0.000 0.816 28 L CB 0.259 42.235 42.059 -0.139 0.000 1.129 28 L HN 0.331 nan 8.230 nan 0.000 0.448 29 K N 1.120 121.456 120.400 -0.106 0.000 2.102 29 K HA 0.085 4.405 4.320 -0.000 0.000 0.244 29 K C 0.533 177.021 176.600 -0.187 0.000 1.021 29 K CA -0.790 55.415 56.287 -0.135 0.000 0.913 29 K CB 0.747 33.187 32.500 -0.100 0.000 1.062 29 K HN 0.450 nan 8.250 nan 0.000 0.485 30 D N 0.734 120.952 120.400 -0.303 0.000 2.158 30 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 30 D C 0.919 177.043 176.300 -0.293 0.000 0.995 30 D CA 1.688 55.370 54.000 -0.529 0.000 0.846 30 D CB -0.022 40.099 40.800 -1.131 0.000 0.941 30 D HN 0.396 nan 8.370 nan 0.000 0.456 31 N N 0.251 118.868 118.700 -0.138 0.000 2.238 31 N HA 0.022 4.761 4.740 -0.000 0.000 0.222 31 N C -0.655 174.836 175.510 -0.031 0.000 1.133 31 N CA -0.037 52.997 53.050 -0.027 0.000 0.854 31 N CB 0.509 39.002 38.487 0.011 0.000 1.041 31 N HN 0.125 nan 8.380 nan 0.000 0.510 32 E N -0.467 119.711 120.200 -0.036 0.000 2.283 32 E HA 0.323 4.673 4.350 -0.000 0.000 0.271 32 E C -0.744 175.874 176.600 0.031 0.000 1.031 32 E CA -0.616 55.784 56.400 -0.000 0.000 0.868 32 E CB 2.160 31.863 29.700 0.005 0.000 1.094 32 E HN -0.137 nan 8.360 nan 0.000 0.401 33 V N 2.909 122.860 119.914 0.061 0.000 2.604 33 V HA 0.329 4.449 4.120 -0.000 0.000 0.305 33 V C -1.019 175.170 176.094 0.157 0.000 1.043 33 V CA -0.772 61.581 62.300 0.089 0.000 0.888 33 V CB 1.327 33.182 31.823 0.053 0.000 0.995 33 V HN 0.523 nan 8.190 nan 0.000 0.429 34 F N 5.277 125.233 119.950 0.010 0.000 2.427 34 F HA 0.765 5.292 4.527 -0.000 0.000 0.348 34 F C -0.663 175.176 175.800 0.065 0.000 1.125 34 F CA -0.530 57.484 58.000 0.023 0.000 0.989 34 F CB 1.465 40.453 39.000 -0.020 0.000 1.165 34 F HN 0.245 nan 8.300 nan 0.000 0.442 35 V N 6.957 126.663 119.914 -0.347 0.000 2.531 35 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 35 V C -0.291 175.656 176.094 -0.245 0.000 1.034 35 V CA -0.974 61.208 62.300 -0.197 0.000 0.865 35 V CB 1.705 33.474 31.823 -0.090 0.000 0.995 35 V HN 0.711 nan 8.190 nan 0.000 0.424 36 R N 5.425 125.841 120.500 -0.140 0.000 2.242 36 R HA 0.363 4.703 4.340 -0.000 0.000 0.334 36 R C -0.184 175.999 176.300 -0.194 0.000 1.071 36 R CA -0.642 55.353 56.100 -0.174 0.000 0.922 36 R CB 0.432 30.695 30.300 -0.061 0.000 1.023 36 R HN 0.548 nan 8.270 nan 0.000 0.458 37 M N 5.257 124.714 119.600 -0.239 0.000 2.238 37 M HA 0.047 4.527 4.480 -0.000 0.000 0.347 37 M C 0.804 176.946 176.300 -0.264 0.000 1.173 37 M CA 0.287 55.467 55.300 -0.200 0.000 1.147 37 M CB 0.721 33.225 32.600 -0.159 0.000 1.547 37 M HN 0.729 nan 8.290 nan 0.000 0.455 38 L N 1.435 122.477 121.223 -0.302 0.000 2.435 38 L HA 0.290 4.630 4.340 -0.000 0.000 0.195 38 L C -0.008 176.497 176.870 -0.608 0.000 1.072 38 L CA 0.266 54.786 54.840 -0.533 0.000 0.833 38 L CB 0.318 42.093 42.059 -0.472 0.000 1.081 38 L HN 0.411 nan 8.230 nan 0.000 0.485 39 V N 0.351 120.023 119.914 -0.404 0.000 2.777 39 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 39 V C -1.329 174.713 176.094 -0.086 0.000 1.112 39 V CA -0.706 61.386 62.300 -0.346 0.000 0.917 39 V CB 2.085 33.510 31.823 -0.664 0.000 1.018 39 V HN 0.221 nan 8.190 nan 0.000 0.426 40 R N 4.678 125.207 120.500 0.048 0.000 2.744 40 R HA 0.708 5.048 4.340 -0.000 0.000 0.279 40 R C -2.929 173.524 176.300 0.255 0.000 0.977 40 R CA -1.892 54.314 56.100 0.177 0.000 0.906 40 R CB 1.853 32.269 30.300 0.193 0.000 1.197 40 R HN 0.431 nan 8.270 nan 0.000 0.463 41 P HA 0.222 nan 4.420 nan 0.000 0.276 41 P C -0.524 176.782 177.300 0.010 0.000 1.244 41 P CA -0.330 62.688 63.100 -0.137 0.000 0.801 41 P CB 0.970 32.588 31.700 -0.136 0.000 1.006 42 I N 2.391 122.890 120.570 -0.118 0.000 2.282 42 I HA 0.189 4.358 4.170 -0.000 0.000 0.290 42 I C 0.475 176.634 176.117 0.070 0.000 1.090 42 I CA -0.434 60.918 61.300 0.087 0.000 1.231 42 I CB -0.126 37.825 38.000 -0.080 0.000 1.434 42 I HN 0.146 nan 8.210 nan 0.000 0.487 43 N N 8.049 126.846 118.700 0.163 0.000 2.518 43 N HA 0.219 4.959 4.740 -0.000 0.000 0.283 43 N C -1.684 173.873 175.510 0.077 0.000 1.119 43 N CA -1.805 51.287 53.050 0.069 0.000 0.983 43 N CB 1.151 39.678 38.487 0.066 0.000 1.139 43 N HN 0.183 nan 8.380 nan 0.000 0.465 44 P HA -0.184 nan 4.420 nan 0.000 0.217 44 P C 1.126 178.444 177.300 0.031 0.000 1.148 44 P CA 1.581 64.692 63.100 0.019 0.000 0.834 44 P CB 0.197 31.894 31.700 -0.005 0.000 0.783 45 S N -1.977 113.744 115.700 0.036 0.000 2.481 45 S HA -0.101 4.368 4.470 -0.000 0.000 0.231 45 S C 1.543 176.216 174.600 0.123 0.000 0.996 45 S CA 0.900 59.129 58.200 0.049 0.000 0.942 45 S CB -0.889 62.306 63.200 -0.009 0.000 0.768 45 S HN 0.115 nan 8.310 nan 0.000 0.520 46 D N 1.865 122.342 120.400 0.129 0.000 2.224 46 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 46 D C 1.821 178.088 176.300 -0.055 0.000 0.965 46 D CA 0.716 54.753 54.000 0.061 0.000 0.852 46 D CB -0.113 40.672 40.800 -0.025 0.000 0.947 46 D HN 0.432 nan 8.370 nan 0.000 0.494 47 L N 0.351 121.573 121.223 -0.002 0.000 2.209 47 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 47 L C 2.464 179.277 176.870 -0.095 0.000 1.094 47 L CA 0.247 55.054 54.840 -0.054 0.000 0.790 47 L CB -0.177 41.876 42.059 -0.010 0.000 0.932 47 L HN -0.053 nan 8.230 nan 0.000 0.447 48 I N 0.802 121.338 120.570 -0.056 0.000 2.151 48 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 48 I C -0.277 175.715 176.117 -0.209 0.000 1.080 48 I CA 1.621 62.842 61.300 -0.131 0.000 1.339 48 I CB -1.590 36.365 38.000 -0.075 0.000 1.039 48 I HN 0.234 nan 8.210 nan 0.000 0.409 49 P HA -0.113 nan 4.420 nan 0.000 0.220 49 P C 1.833 179.110 177.300 -0.039 0.000 1.148 49 P CA 1.489 64.608 63.100 0.033 0.000 0.803 49 P CB -0.119 31.751 31.700 0.282 0.000 0.782 50 I N -0.040 120.382 120.570 -0.247 0.000 2.286 50 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 50 I C 2.237 178.220 176.117 -0.222 0.000 1.115 50 I CA 2.064 62.996 61.300 -0.614 0.000 1.392 50 I CB -1.355 36.215 38.000 -0.718 0.000 1.065 50 I HN 0.083 nan 8.210 nan 0.000 0.418 51 T N -1.718 112.708 114.554 -0.214 0.000 3.051 51 T HA 0.095 4.445 4.350 -0.000 0.000 0.269 51 T C 1.625 176.174 174.700 -0.252 0.000 1.127 51 T CA 0.745 62.739 62.100 -0.177 0.000 1.107 51 T CB -0.003 68.748 68.868 -0.195 0.000 0.898 51 T HN 0.602 nan 8.240 nan 0.000 0.517 52 G N 0.535 108.988 108.800 -0.577 0.000 2.175 52 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 52 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 52 G C 1.206 175.614 174.900 -0.820 0.000 0.982 52 G CA 0.349 44.724 45.100 -1.209 0.000 0.641 52 G HN 1.112 nan 8.290 nan 0.000 0.527 53 A N -0.430 122.002 122.820 -0.647 0.000 2.042 53 A HA 0.088 4.408 4.320 -0.000 0.000 0.222 53 A C 1.392 178.626 177.584 -0.584 0.000 1.167 53 A CA 1.954 53.617 52.037 -0.623 0.000 0.649 53 A CB -0.469 18.075 19.000 -0.761 0.000 0.809 53 A HN 1.117 nan 8.150 nan 0.000 0.457 54 Y N -1.794 118.323 120.300 -0.306 0.000 2.685 54 Y HA 0.499 5.050 4.550 0.003 0.000 0.339 54 Y C 1.749 177.480 175.900 -0.282 0.000 0.961 54 Y CA -0.389 57.590 58.100 -0.201 0.000 1.330 54 Y CB -0.118 38.295 38.460 -0.077 0.000 1.269 54 Y HN 0.249 nan 8.280 nan 0.000 0.566 55 A N 0.020 122.585 122.820 -0.424 0.000 1.927 55 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 55 A C 1.734 179.261 177.584 -0.095 0.000 1.185 55 A CA 2.056 53.859 52.037 -0.390 0.000 0.639 55 A CB -0.539 18.168 19.000 -0.489 0.000 0.820 55 A HN 0.613 nan 8.150 nan 0.000 0.451 56 H N -0.559 118.577 119.070 0.110 0.000 2.502 56 H HA 0.010 4.566 4.556 -0.000 0.000 0.283 56 H C 1.929 177.318 175.328 0.103 0.000 1.015 56 H CA 1.471 57.581 56.048 0.105 0.000 1.298 56 H CB -0.021 29.783 29.762 0.070 0.000 1.411 56 H HN 0.771 nan 8.280 nan 0.000 0.556 57 R N 0.125 120.740 120.500 0.191 0.000 2.335 57 R HA 0.235 4.575 4.340 -0.000 0.000 0.210 57 R C 0.050 176.438 176.300 0.147 0.000 0.892 57 R CA 0.056 56.237 56.100 0.136 0.000 1.048 57 R CB 0.936 31.278 30.300 0.070 0.000 1.067 57 R HN -0.037 nan 8.270 nan 0.000 0.524 58 I N 3.647 124.353 120.570 0.226 0.000 2.328 58 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 58 I C -2.441 173.817 176.117 0.236 0.000 1.012 58 I CA -2.801 58.654 61.300 0.259 0.000 1.195 58 I CB 1.018 39.269 38.000 0.419 0.000 1.350 58 I HN -0.183 nan 8.210 nan 0.000 0.464 59 P HA 0.342 nan 4.420 nan 0.000 0.271 59 P C -0.588 176.635 177.300 -0.129 0.000 1.218 59 P CA -0.268 62.831 63.100 -0.002 0.000 0.780 59 P CB 0.879 32.563 31.700 -0.027 0.000 0.901 60 L N 3.938 125.043 121.223 -0.198 0.000 2.325 60 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 60 L C -1.628 175.089 176.870 -0.254 0.000 1.023 60 L CA -1.917 52.713 54.840 -0.349 0.000 0.811 60 L CB 1.144 42.960 42.059 -0.405 0.000 1.249 60 L HN 0.347 nan 8.230 nan 0.000 0.431 61 P HA 0.221 nan 4.420 nan 0.000 0.276 61 P C -1.482 175.451 177.300 -0.612 0.000 1.261 61 P CA -0.524 62.227 63.100 -0.582 0.000 0.800 61 P CB 1.152 32.416 31.700 -0.726 0.000 1.066 62 N N 0.307 118.433 118.700 -0.957 0.000 2.284 62 N HA 0.320 5.059 4.740 -0.000 0.000 0.289 62 N C -1.319 173.803 175.510 -0.648 0.000 1.179 62 N CA -0.595 51.997 53.050 -0.764 0.000 0.774 62 N CB 1.913 39.929 38.487 -0.784 0.000 1.548 62 N HN 0.240 nan 8.380 nan 0.000 0.473 63 I N 3.118 123.496 120.570 -0.320 0.000 2.312 63 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 63 I C -2.003 174.003 176.117 -0.184 0.000 1.008 63 I CA -1.942 59.255 61.300 -0.170 0.000 1.226 63 I CB 1.665 39.598 38.000 -0.111 0.000 1.371 63 I HN 0.360 nan 8.210 nan 0.000 0.468 64 P HA 0.369 nan 4.420 nan 0.000 0.277 64 P C -0.255 176.418 177.300 -1.045 0.000 1.271 64 P CA -0.117 62.635 63.100 -0.580 0.000 0.795 64 P CB 0.767 31.942 31.700 -0.874 0.000 1.101 65 G N -0.895 107.163 108.800 -1.236 0.000 3.367 65 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.686 65 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.686 65 G C -0.636 173.978 174.900 -0.476 0.000 1.146 65 G CA -0.681 43.858 45.100 -0.935 0.000 0.913 65 G HN 0.347 nan 8.290 nan 0.000 0.554 66 Y N 0.923 121.215 120.300 -0.014 0.000 2.481 66 Y HA 0.322 4.871 4.550 -0.002 0.000 0.258 66 Y C 1.541 177.607 175.900 0.277 0.000 1.103 66 Y CA 0.943 59.117 58.100 0.125 0.000 1.287 66 Y CB 0.756 39.270 38.460 0.090 0.000 1.108 66 Y HN 0.925 nan 8.280 nan 0.000 0.529 67 E N -1.386 119.039 120.200 0.376 0.000 2.460 67 E HA 0.708 5.058 4.350 -0.000 0.000 0.277 67 E C -0.372 176.390 176.600 0.271 0.000 1.010 67 E CA -0.940 55.685 56.400 0.375 0.000 0.838 67 E CB 2.360 32.337 29.700 0.461 0.000 1.448 67 E HN -0.000 nan 8.360 nan 0.000 0.462 68 G N -0.653 108.274 108.800 0.212 0.000 2.369 68 G HA2 0.320 4.279 3.960 -0.000 0.000 0.307 68 G HA3 0.320 4.279 3.960 -0.000 0.000 0.307 68 G C -1.854 173.085 174.900 0.064 0.000 1.327 68 G CA -0.289 44.893 45.100 0.138 0.000 0.963 68 G HN 0.845 nan 8.290 nan 0.000 0.590 69 V N -0.103 119.808 119.914 -0.004 0.000 2.823 69 V HA 1.040 5.159 4.120 -0.000 0.000 0.312 69 V C 0.519 176.564 176.094 -0.082 0.000 1.072 69 V CA 0.994 63.273 62.300 -0.036 0.000 0.937 69 V CB 1.837 33.634 31.823 -0.044 0.000 1.013 69 V HN 2.442 nan 8.190 nan 0.000 0.430 70 G N 4.714 113.474 108.800 -0.068 0.000 2.682 70 G HA2 0.565 4.525 3.960 -0.000 0.000 0.303 70 G HA3 0.565 4.525 3.960 -0.000 0.000 0.303 70 G C -1.944 172.925 174.900 -0.051 0.000 1.341 70 G CA -0.689 44.359 45.100 -0.087 0.000 0.784 70 G HN 0.569 nan 8.290 nan 0.000 0.497 71 I N 1.229 121.772 120.570 -0.045 0.000 2.378 71 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 71 I C 0.384 176.503 176.117 0.003 0.000 0.992 71 I CA -0.852 60.442 61.300 -0.010 0.000 1.154 71 I CB 1.319 39.323 38.000 0.007 0.000 1.315 71 I HN 0.133 nan 8.210 nan 0.000 0.448 72 V N 7.204 127.130 119.914 0.020 0.000 2.529 72 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 72 V C 1.268 177.410 176.094 0.081 0.000 1.028 72 V CA 0.297 62.624 62.300 0.045 0.000 1.074 72 V CB 0.430 32.282 31.823 0.048 0.000 0.958 72 V HN 0.783 nan 8.190 nan 0.000 0.481 73 E N 2.896 123.179 120.200 0.139 0.000 2.434 73 E HA 0.171 4.521 4.350 -0.000 0.000 0.207 73 E C 0.286 177.010 176.600 0.207 0.000 0.929 73 E CA 0.049 56.565 56.400 0.193 0.000 1.001 73 E CB 0.568 30.427 29.700 0.265 0.000 1.016 73 E HN 0.697 nan 8.360 nan 0.000 0.502 74 N N -0.368 118.482 118.700 0.249 0.000 2.710 74 N HA 0.247 4.987 4.740 -0.000 0.000 0.257 74 N C -1.742 173.842 175.510 0.124 0.000 1.327 74 N CA -0.546 52.586 53.050 0.136 0.000 0.861 74 N CB 2.223 40.729 38.487 0.031 0.000 1.532 74 N HN -0.094 nan 8.380 nan 0.000 0.499 75 V N -1.292 118.653 119.914 0.052 0.000 3.078 75 V HA 0.978 5.097 4.120 -0.000 0.000 0.311 75 V C 0.649 176.738 176.094 -0.007 0.000 1.138 75 V CA -0.682 61.641 62.300 0.039 0.000 1.007 75 V CB 1.215 33.063 31.823 0.041 0.000 1.045 75 V HN 0.634 nan 8.190 nan 0.000 0.432 76 G N 0.380 109.166 108.800 -0.023 0.000 2.616 76 G HA2 0.518 4.478 3.960 -0.000 0.000 0.268 76 G HA3 0.518 4.478 3.960 -0.000 0.000 0.268 76 G C 1.083 175.945 174.900 -0.063 0.000 1.213 76 G CA -0.177 44.878 45.100 -0.076 0.000 0.926 76 G HN 1.725 nan 8.290 nan 0.000 0.523 77 A N -0.329 122.410 122.820 -0.135 0.000 1.986 77 A HA -0.047 4.272 4.320 -0.000 0.000 0.220 77 A C 1.712 179.402 177.584 0.176 0.000 1.171 77 A CA 1.469 53.473 52.037 -0.054 0.000 0.640 77 A CB -0.386 18.520 19.000 -0.156 0.000 0.811 77 A HN 0.459 nan 8.150 nan 0.000 0.451 78 F N -0.875 119.063 119.950 -0.021 0.000 2.765 78 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 78 F C 0.506 176.294 175.800 -0.019 0.000 1.111 78 F CA -0.971 57.017 58.000 -0.021 0.000 1.359 78 F CB -0.584 38.401 39.000 -0.025 0.000 1.097 78 F HN -0.139 nan 8.300 nan 0.000 0.577 79 V N -0.373 119.633 119.914 0.155 0.000 2.532 79 V HA 0.285 4.405 4.120 -0.000 0.000 0.295 79 V C 0.576 176.708 176.094 0.063 0.000 1.041 79 V CA -1.251 61.100 62.300 0.084 0.000 0.926 79 V CB 1.690 33.543 31.823 0.051 0.000 0.992 79 V HN 0.068 nan 8.190 nan 0.000 0.457 80 S N 3.254 118.981 115.700 0.046 0.000 2.525 80 S HA 0.101 4.571 4.470 -0.000 0.000 0.285 80 S C 1.217 175.837 174.600 0.034 0.000 1.283 80 S CA -0.149 58.073 58.200 0.036 0.000 1.072 80 S CB 0.067 63.284 63.200 0.029 0.000 0.867 80 S HN 0.682 nan 8.310 nan 0.000 0.492 81 R N 2.644 123.163 120.500 0.032 0.000 2.307 81 R HA 0.018 4.357 4.340 -0.000 0.000 0.199 81 R C 1.408 177.725 176.300 0.028 0.000 1.000 81 R CA 0.497 56.615 56.100 0.030 0.000 1.023 81 R CB 0.038 30.353 30.300 0.026 0.000 0.908 81 R HN 0.693 nan 8.270 nan 0.000 0.473 82 E N 0.785 121.000 120.200 0.026 0.000 2.265 82 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 82 E C 1.673 178.289 176.600 0.026 0.000 0.996 82 E CA 0.676 57.091 56.400 0.025 0.000 0.832 82 E CB -0.049 29.664 29.700 0.022 0.000 0.756 82 E HN 0.192 nan 8.360 nan 0.000 0.491 83 L N 1.161 122.401 121.223 0.029 0.000 2.201 83 L HA -0.001 4.338 4.340 -0.000 0.000 0.212 83 L C 1.049 177.940 176.870 0.035 0.000 1.105 83 L CA 0.663 55.521 54.840 0.030 0.000 0.775 83 L CB -0.253 41.825 42.059 0.032 0.000 0.913 83 L HN -0.010 nan 8.230 nan 0.000 0.440 84 I N -0.134 120.460 120.570 0.039 0.000 2.752 84 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 84 I C 1.565 177.706 176.117 0.041 0.000 1.197 84 I CA 1.010 62.338 61.300 0.047 0.000 1.432 84 I CB -0.013 38.016 38.000 0.049 0.000 1.359 84 I HN 0.425 nan 8.210 nan 0.000 0.571 85 G N 4.442 113.269 108.800 0.044 0.000 2.234 85 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 85 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 85 G C 0.366 175.283 174.900 0.029 0.000 0.997 85 G CA -0.487 44.635 45.100 0.037 0.000 0.623 85 G HN 0.477 nan 8.290 nan 0.000 0.514 86 K N 0.849 121.265 120.400 0.026 0.000 2.237 86 K HA 0.388 4.708 4.320 -0.000 0.000 0.270 86 K C 0.592 177.200 176.600 0.013 0.000 1.015 86 K CA -0.537 55.761 56.287 0.019 0.000 0.949 86 K CB 0.945 33.456 32.500 0.018 0.000 0.976 86 K HN 0.310 nan 8.250 nan 0.000 0.472 87 R N 1.412 121.917 120.500 0.009 0.000 2.340 87 R HA 0.253 4.592 4.340 -0.000 0.000 0.300 87 R C -0.208 176.090 176.300 -0.004 0.000 1.069 87 R CA -0.328 55.772 56.100 0.001 0.000 0.984 87 R CB 0.651 30.953 30.300 0.004 0.000 1.003 87 R HN 0.471 nan 8.270 nan 0.000 0.459 88 V N 1.287 121.194 119.914 -0.013 0.000 3.147 88 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 88 V C -0.914 175.162 176.094 -0.029 0.000 1.209 88 V CA -1.217 61.070 62.300 -0.021 0.000 1.023 88 V CB 2.118 33.933 31.823 -0.013 0.000 1.059 88 V HN 0.566 nan 8.190 nan 0.000 0.435 89 L N 3.441 124.631 121.223 -0.054 0.000 2.255 89 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 89 L C -2.320 174.529 176.870 -0.036 0.000 1.046 89 L CA -1.447 53.361 54.840 -0.053 0.000 0.816 89 L CB 1.629 43.618 42.059 -0.115 0.000 1.197 89 L HN 0.500 nan 8.230 nan 0.000 0.427 90 P HA 0.287 nan 4.420 nan 0.000 0.241 90 P C -0.645 176.682 177.300 0.045 0.000 1.780 90 P CA -0.123 62.991 63.100 0.023 0.000 1.111 90 P CB 0.414 32.122 31.700 0.014 0.000 1.852 91 L N 2.700 123.951 121.223 0.047 0.000 2.387 91 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 91 L C 1.289 178.169 176.870 0.017 0.000 1.059 91 L CA -1.123 53.731 54.840 0.024 0.000 0.801 91 L CB 0.540 42.523 42.059 -0.127 0.000 1.223 91 L HN 0.253 nan 8.230 nan 0.000 0.456 92 R N -0.199 120.304 120.500 0.004 0.000 3.641 92 R HA -0.181 4.159 4.340 -0.000 0.000 0.286 92 R C 0.175 176.464 176.300 -0.020 0.000 1.153 92 R CA 0.443 56.473 56.100 -0.116 0.000 0.775 92 R CB -2.177 27.731 30.300 -0.653 0.000 1.215 92 R HN 1.010 nan 8.270 nan 0.000 0.474 93 G N -0.200 108.629 108.800 0.047 0.000 3.377 93 G HA2 0.333 4.292 3.960 -0.000 0.000 0.182 93 G HA3 0.333 4.292 3.960 -0.000 0.000 0.182 93 G C -0.688 174.227 174.900 0.025 0.000 1.166 93 G CA -0.697 44.437 45.100 0.055 0.000 0.771 93 G HN 0.166 nan 8.290 nan 0.000 0.701 94 E N 0.024 120.235 120.200 0.019 0.000 2.392 94 E HA 0.411 4.761 4.350 -0.000 0.000 0.256 94 E C 0.660 177.235 176.600 -0.043 0.000 1.145 94 E CA -0.085 56.308 56.400 -0.011 0.000 0.929 94 E CB 0.627 30.331 29.700 0.006 0.000 0.998 94 E HN 0.487 nan 8.360 nan 0.000 0.442 95 G N 0.134 108.876 108.800 -0.096 0.000 2.414 95 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.236 95 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.236 95 G C 0.855 175.718 174.900 -0.063 0.000 1.293 95 G CA 0.110 45.114 45.100 -0.159 0.000 0.869 95 G HN 0.591 nan 8.290 nan 0.000 0.556 96 T N -1.915 112.612 114.554 -0.044 0.000 3.065 96 T HA -0.013 4.337 4.350 -0.000 0.000 0.252 96 T C 0.445 175.311 174.700 0.277 0.000 1.099 96 T CA -0.089 62.079 62.100 0.113 0.000 1.063 96 T CB 0.101 69.071 68.868 0.170 0.000 0.948 96 T HN 0.405 nan 8.240 nan 0.000 0.506 97 W N 4.658 125.934 121.300 -0.040 0.000 1.395 97 W HA 0.469 5.127 4.660 -0.002 0.000 0.451 97 W C 0.483 176.971 176.519 -0.052 0.000 0.619 97 W CA -1.597 55.727 57.345 -0.036 0.000 2.212 97 W CB -1.383 28.066 29.460 -0.018 0.000 1.537 97 W HN 0.599 nan 8.180 nan 0.000 0.275 98 Q N -2.122 117.753 119.800 0.125 0.000 2.630 98 Q HA 0.270 4.610 4.340 -0.000 0.000 0.295 98 Q C 0.454 176.415 176.000 -0.066 0.000 0.944 98 Q CA -0.803 55.017 55.803 0.027 0.000 0.766 98 Q CB 1.633 30.395 28.738 0.040 0.000 1.471 98 Q HN 0.106 nan 8.270 nan 0.000 0.416 99 E N -0.221 119.901 120.200 -0.131 0.000 2.072 99 E HA -0.047 4.302 4.350 -0.000 0.000 0.191 99 E C -0.666 175.605 176.600 -0.548 0.000 0.985 99 E CA 1.058 57.242 56.400 -0.359 0.000 0.801 99 E CB 0.285 29.740 29.700 -0.408 0.000 0.750 99 E HN 0.487 nan 8.360 nan 0.000 0.452 100 Y N -0.676 119.558 120.300 -0.110 0.000 2.425 100 Y HA 0.466 5.016 4.550 -0.000 0.000 0.344 100 Y C -0.714 175.061 175.900 -0.209 0.000 0.969 100 Y CA -1.019 56.910 58.100 -0.285 0.000 1.052 100 Y CB 2.163 40.393 38.460 -0.383 0.000 1.215 100 Y HN -0.287 nan 8.280 nan 0.000 0.451 101 V N 3.910 123.762 119.914 -0.104 0.000 2.588 101 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 101 V C -0.606 175.474 176.094 -0.022 0.000 1.042 101 V CA -1.372 60.910 62.300 -0.031 0.000 0.877 101 V CB 1.901 33.712 31.823 -0.020 0.000 0.996 101 V HN 0.653 nan 8.190 nan 0.000 0.425 102 K N 2.032 122.468 120.400 0.059 0.000 2.156 102 K HA 0.821 5.141 4.320 -0.000 0.000 0.254 102 K C -0.521 176.121 176.600 0.070 0.000 0.950 102 K CA -0.531 55.813 56.287 0.096 0.000 0.849 102 K CB 2.243 34.830 32.500 0.146 0.000 1.100 102 K HN 0.722 nan 8.250 nan 0.000 0.434 103 T N -0.613 113.984 114.554 0.072 0.000 2.792 103 T HA 0.161 4.510 4.350 -0.000 0.000 0.303 103 T C -1.136 173.601 174.700 0.061 0.000 1.310 103 T CA -0.581 61.569 62.100 0.083 0.000 1.007 103 T CB 1.557 70.489 68.868 0.106 0.000 1.335 103 T HN 0.532 nan 8.240 nan 0.000 0.504 104 S N 1.146 116.885 115.700 0.065 0.000 2.560 104 S HA 0.421 4.890 4.470 -0.000 0.000 0.284 104 S C 1.824 176.347 174.600 -0.127 0.000 1.327 104 S CA 0.333 58.496 58.200 -0.062 0.000 1.055 104 S CB 0.276 63.373 63.200 -0.171 0.000 0.868 104 S HN 1.051 nan 8.310 nan 0.000 0.506 105 A N 4.243 126.995 122.820 -0.115 0.000 1.997 105 A HA -0.170 4.149 4.320 -0.000 0.000 0.221 105 A C 1.717 179.188 177.584 -0.189 0.000 1.172 105 A CA 2.274 54.250 52.037 -0.101 0.000 0.645 105 A CB -1.038 17.928 19.000 -0.055 0.000 0.813 105 A HN 0.913 nan 8.150 nan 0.000 0.454 106 D N -1.174 118.974 120.400 -0.421 0.000 2.228 106 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 106 D C 0.683 176.676 176.300 -0.512 0.000 0.988 106 D CA 1.207 54.833 54.000 -0.624 0.000 0.864 106 D CB -0.264 39.834 40.800 -1.171 0.000 0.928 106 D HN 0.560 nan 8.370 nan 0.000 0.469 107 F N -0.490 119.412 119.950 -0.080 0.000 2.683 107 F HA 0.219 4.746 4.527 0.000 0.000 0.306 107 F C 0.359 176.183 175.800 0.039 0.000 1.102 107 F CA -0.692 57.220 58.000 -0.146 0.000 1.244 107 F CB -0.059 38.704 39.000 -0.396 0.000 1.029 107 F HN -0.341 nan 8.300 nan 0.000 0.545 108 V N 2.434 122.424 119.914 0.127 0.000 2.470 108 V HA 0.134 4.254 4.120 -0.000 0.000 0.276 108 V C 0.257 176.377 176.094 0.043 0.000 1.040 108 V CA -0.482 61.859 62.300 0.069 0.000 1.008 108 V CB 1.041 32.881 31.823 0.028 0.000 0.990 108 V HN -0.113 nan 8.190 nan 0.000 0.477 109 V N 8.776 128.656 119.914 -0.057 0.000 2.333 109 V HA 0.288 4.408 4.120 -0.000 0.000 0.274 109 V C -2.202 173.836 176.094 -0.095 0.000 1.028 109 V CA -1.958 60.242 62.300 -0.167 0.000 0.851 109 V CB 1.313 32.808 31.823 -0.548 0.000 1.000 109 V HN 0.737 nan 8.190 nan 0.000 0.456 110 P HA 0.226 nan 4.420 nan 0.000 0.268 110 P C -0.670 176.620 177.300 -0.016 0.000 1.204 110 P CA 0.032 63.121 63.100 -0.018 0.000 0.768 110 P CB 0.506 32.206 31.700 -0.001 0.000 0.842 111 I N 5.081 125.648 120.570 -0.005 0.000 2.406 111 I HA 0.327 4.496 4.170 -0.000 0.000 0.290 111 I C -1.974 174.149 176.117 0.009 0.000 0.999 111 I CA -2.826 58.478 61.300 0.007 0.000 1.124 111 I CB 1.433 39.441 38.000 0.013 0.000 1.289 111 I HN 0.202 nan 8.210 nan 0.000 0.441 112 P HA 0.222 nan 4.420 nan 0.000 0.276 112 P C -0.006 177.299 177.300 0.007 0.000 1.244 112 P CA -0.232 62.871 63.100 0.006 0.000 0.801 112 P CB 1.374 33.074 31.700 -0.000 0.000 1.006 113 D N 0.112 120.516 120.400 0.007 0.000 2.221 113 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 113 D C 1.849 178.153 176.300 0.006 0.000 0.982 113 D CA 1.622 55.626 54.000 0.008 0.000 0.857 113 D CB -0.498 40.306 40.800 0.007 0.000 0.934 113 D HN 0.445 nan 8.370 nan 0.000 0.475 114 S N -0.167 115.532 115.700 -0.000 0.000 2.442 114 S HA -0.095 4.374 4.470 -0.000 0.000 0.236 114 S C 1.068 175.665 174.600 -0.005 0.000 1.007 114 S CA 0.315 58.511 58.200 -0.007 0.000 0.965 114 S CB -0.162 63.028 63.200 -0.016 0.000 0.773 114 S HN 0.197 nan 8.310 nan 0.000 0.504 115 I N 3.344 123.916 120.570 0.005 0.000 2.339 115 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 115 I C -0.298 175.841 176.117 0.036 0.000 0.994 115 I CA -0.974 60.335 61.300 0.015 0.000 1.191 115 I CB 1.252 39.265 38.000 0.022 0.000 1.343 115 I HN 0.270 nan 8.210 nan 0.000 0.458 116 D N 3.940 124.370 120.400 0.050 0.000 2.360 116 D HA 0.003 4.643 4.640 -0.000 0.000 0.242 116 D C 0.532 176.882 176.300 0.084 0.000 1.184 116 D CA -0.364 53.683 54.000 0.079 0.000 0.930 116 D CB 0.976 41.841 40.800 0.108 0.000 1.161 116 D HN 0.379 nan 8.370 nan 0.000 0.447 117 D N 0.228 120.662 120.400 0.057 0.000 2.149 117 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 117 D C 1.601 177.785 176.300 -0.194 0.000 0.990 117 D CA 1.136 55.080 54.000 -0.093 0.000 0.839 117 D CB -0.273 40.399 40.800 -0.214 0.000 0.948 117 D HN 0.459 nan 8.370 nan 0.000 0.460 118 F N 0.867 120.773 119.950 -0.074 0.000 2.293 118 F HA -0.055 4.472 4.527 -0.001 0.000 0.297 118 F C 2.627 178.465 175.800 0.062 0.000 1.089 118 F CA 0.788 58.657 58.000 -0.220 0.000 1.377 118 F CB -0.554 38.175 39.000 -0.452 0.000 1.051 118 F HN -0.133 nan 8.300 nan 0.000 0.511 119 T N -0.081 114.647 114.554 0.291 0.000 2.737 119 T HA -0.157 4.192 4.350 -0.000 0.000 0.265 119 T C 2.353 177.295 174.700 0.404 0.000 1.038 119 T CA 1.314 63.640 62.100 0.376 0.000 1.144 119 T CB -0.641 68.337 68.868 0.184 0.000 0.866 119 T HN 0.273 nan 8.240 nan 0.000 0.434 120 A N 1.553 124.510 122.820 0.230 0.000 1.940 120 A HA 0.099 4.418 4.320 -0.000 0.000 0.219 120 A C 2.530 180.230 177.584 0.192 0.000 1.176 120 A CA 1.795 53.948 52.037 0.194 0.000 0.631 120 A CB -1.009 18.046 19.000 0.091 0.000 0.814 120 A HN 0.515 nan 8.150 nan 0.000 0.446 121 A N -1.265 121.656 122.820 0.170 0.000 2.216 121 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 121 A C 1.756 179.497 177.584 0.261 0.000 1.160 121 A CA 1.297 53.455 52.037 0.201 0.000 0.725 121 A CB -0.308 18.806 19.000 0.191 0.000 0.784 121 A HN 0.678 nan 8.150 nan 0.000 0.472 122 Q N -2.030 117.906 119.800 0.226 0.000 2.179 122 Q HA 0.266 4.606 4.340 -0.000 0.000 0.213 122 Q C 1.235 177.067 176.000 -0.281 0.000 0.833 122 Q CA -0.179 55.623 55.803 -0.001 0.000 0.990 122 Q CB 0.402 29.124 28.738 -0.027 0.000 1.132 122 Q HN 0.564 nan 8.270 nan 0.000 0.493 123 M N -0.387 119.236 119.600 0.038 0.000 2.419 123 M HA -0.080 4.399 4.480 -0.000 0.000 0.264 123 M C 1.221 177.644 176.300 0.206 0.000 1.082 123 M CA 1.216 56.594 55.300 0.130 0.000 1.119 123 M CB 0.049 32.863 32.600 0.357 0.000 1.398 123 M HN 0.245 nan 8.290 nan 0.000 0.453 124 Y N -0.114 120.255 120.300 0.115 0.000 2.254 124 Y HA 0.106 4.656 4.550 0.001 0.000 0.274 124 Y C 1.852 177.777 175.900 0.042 0.000 1.093 124 Y CA 1.143 59.374 58.100 0.219 0.000 1.105 124 Y CB -0.648 38.009 38.460 0.328 0.000 1.041 124 Y HN 0.037 nan 8.280 nan 0.000 0.489 125 I N 1.298 121.760 120.570 -0.179 0.000 2.113 125 I HA -0.297 3.873 4.170 -0.000 0.000 0.238 125 I C 1.919 177.889 176.117 -0.245 0.000 1.070 125 I CA 1.558 62.616 61.300 -0.403 0.000 1.332 125 I CB -1.419 36.389 38.000 -0.320 0.000 1.044 125 I HN 0.371 nan 8.210 nan 0.000 0.402 126 N N 0.692 119.262 118.700 -0.218 0.000 2.106 126 N HA -0.090 4.649 4.740 -0.000 0.000 0.188 126 N C -0.664 174.692 175.510 -0.257 0.000 1.029 126 N CA 1.338 54.252 53.050 -0.228 0.000 0.848 126 N CB -1.642 36.713 38.487 -0.219 0.000 1.007 126 N HN 0.277 nan 8.380 nan 0.000 0.423 127 P HA -0.049 nan 4.420 nan 0.000 0.215 127 P C 1.788 178.985 177.300 -0.173 0.000 1.157 127 P CA 0.503 63.491 63.100 -0.187 0.000 0.859 127 P CB 0.071 31.682 31.700 -0.148 0.000 0.786 128 L N -0.680 120.422 121.223 -0.202 0.000 2.046 128 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 128 L C 2.050 178.796 176.870 -0.206 0.000 1.077 128 L CA 2.190 56.895 54.840 -0.224 0.000 0.747 128 L CB -1.644 40.307 42.059 -0.179 0.000 0.896 128 L HN -0.039 nan 8.230 nan 0.000 0.432 129 T N -0.377 114.069 114.554 -0.179 0.000 2.708 129 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 129 T C 1.889 176.376 174.700 -0.355 0.000 1.037 129 T CA 1.431 63.407 62.100 -0.207 0.000 1.146 129 T CB -0.531 68.281 68.868 -0.094 0.000 0.865 129 T HN 0.515 nan 8.240 nan 0.000 0.435 130 A N 1.173 123.758 122.820 -0.391 0.000 1.877 130 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 130 A C 2.178 179.613 177.584 -0.249 0.000 1.186 130 A CA 1.311 52.982 52.037 -0.610 0.000 0.620 130 A CB -1.071 17.387 19.000 -0.904 0.000 0.822 130 A HN 0.754 nan 8.150 nan 0.000 0.443 131 W N 0.783 121.885 121.300 -0.329 0.000 2.355 131 W HA -0.166 4.493 4.660 -0.001 0.000 0.309 131 W C 1.806 178.151 176.519 -0.290 0.000 1.206 131 W CA 2.174 59.377 57.345 -0.236 0.000 1.284 131 W CB -0.295 29.033 29.460 -0.221 0.000 1.145 131 W HN 0.201 nan 8.180 nan 0.000 0.502 132 V N 1.815 121.506 119.914 -0.371 0.000 2.295 132 V HA -0.363 3.757 4.120 -0.000 0.000 0.246 132 V C 2.698 178.438 176.094 -0.589 0.000 1.049 132 V CA 3.048 64.981 62.300 -0.611 0.000 1.024 132 V CB -1.542 29.705 31.823 -0.960 0.000 0.648 132 V HN 0.378 nan 8.190 nan 0.000 0.447 133 T N -2.389 111.761 114.554 -0.673 0.000 2.720 133 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 133 T C 1.908 176.374 174.700 -0.390 0.000 1.037 133 T CA 1.961 63.699 62.100 -0.603 0.000 1.144 133 T CB -1.132 67.387 68.868 -0.581 0.000 0.864 133 T HN 0.463 nan 8.240 nan 0.000 0.444 134 C N 2.263 121.374 119.300 -0.316 0.000 2.446 134 C HA 0.011 4.470 4.460 -0.000 0.000 0.277 134 C C 3.319 178.066 174.990 -0.405 0.000 1.275 134 C CA 1.422 60.244 59.018 -0.327 0.000 1.727 134 C CB -1.305 26.331 27.740 -0.174 0.000 2.010 134 C HN 0.877 nan 8.230 nan 0.000 0.486 135 T N -2.604 111.623 114.554 -0.546 0.000 3.037 135 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 135 T C 1.278 175.794 174.700 -0.307 0.000 1.073 135 T CA 0.780 62.560 62.100 -0.532 0.000 1.091 135 T CB -0.030 68.275 68.868 -0.939 0.000 0.935 135 T HN 0.627 nan 8.240 nan 0.000 0.488 136 E N 0.674 120.719 120.200 -0.259 0.000 2.629 136 E HA 0.088 4.438 4.350 -0.000 0.000 0.197 136 E C 2.066 178.641 176.600 -0.042 0.000 0.955 136 E CA 0.683 57.034 56.400 -0.082 0.000 1.191 136 E CB 0.205 29.927 29.700 0.037 0.000 1.175 136 E HN 0.331 nan 8.360 nan 0.000 0.501 137 T N 2.051 116.548 114.554 -0.095 0.000 2.812 137 T HA -0.009 4.341 4.350 -0.000 0.000 0.264 137 T C 1.977 176.627 174.700 -0.083 0.000 1.042 137 T CA 0.888 62.968 62.100 -0.033 0.000 1.140 137 T CB -0.019 68.793 68.868 -0.094 0.000 0.870 137 T HN -0.003 nan 8.240 nan 0.000 0.445 138 L N 0.508 121.611 121.223 -0.201 0.000 2.463 138 L HA 0.275 4.615 4.340 -0.000 0.000 0.219 138 L C 0.754 177.563 176.870 -0.102 0.000 1.088 138 L CA -0.131 54.600 54.840 -0.183 0.000 0.849 138 L CB -0.501 41.372 42.059 -0.309 0.000 1.012 138 L HN 0.224 nan 8.230 nan 0.000 0.468 139 N N 1.740 120.358 118.700 -0.137 0.000 2.669 139 N HA -0.218 4.522 4.740 -0.000 0.000 0.266 139 N C -0.433 175.003 175.510 -0.123 0.000 1.024 139 N CA 0.387 53.365 53.050 -0.120 0.000 0.766 139 N CB -1.148 37.309 38.487 -0.051 0.000 0.898 139 N HN 0.228 nan 8.380 nan 0.000 0.548 140 L N 0.722 121.826 121.223 -0.199 0.000 2.456 140 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 140 L C 1.159 177.974 176.870 -0.092 0.000 1.189 140 L CA 0.113 54.829 54.840 -0.207 0.000 0.846 140 L CB 0.427 42.217 42.059 -0.448 0.000 1.111 140 L HN 0.305 nan 8.230 nan 0.000 0.475 141 Q N 2.312 122.084 119.800 -0.046 0.000 2.204 141 Q HA 0.313 4.653 4.340 -0.000 0.000 0.254 141 Q C -0.377 175.655 176.000 0.053 0.000 0.981 141 Q CA -0.909 54.897 55.803 0.005 0.000 0.897 141 Q CB 1.347 30.087 28.738 0.003 0.000 1.273 141 Q HN 0.405 nan 8.270 nan 0.000 0.464 142 R N 1.845 122.381 120.500 0.060 0.000 2.494 142 R HA -0.166 4.174 4.340 -0.000 0.000 0.291 142 R C -0.230 176.114 176.300 0.073 0.000 0.953 142 R CA 0.703 56.849 56.100 0.076 0.000 1.098 142 R CB -0.037 30.294 30.300 0.052 0.000 0.911 142 R HN 0.602 nan 8.270 nan 0.000 0.407 143 N N 1.180 119.939 118.700 0.099 0.000 2.936 143 N HA -0.195 4.544 4.740 -0.000 0.000 0.236 143 N C -1.028 174.532 175.510 0.084 0.000 0.930 143 N CA 1.551 54.651 53.050 0.083 0.000 0.966 143 N CB -0.959 37.556 38.487 0.047 0.000 1.090 143 N HN 0.674 nan 8.380 nan 0.000 0.592 144 D N 0.558 121.011 120.400 0.089 0.000 2.400 144 D HA 0.169 4.809 4.640 -0.000 0.000 0.238 144 D C 0.488 176.833 176.300 0.075 0.000 1.157 144 D CA 0.221 54.246 54.000 0.041 0.000 0.889 144 D CB 0.942 41.721 40.800 -0.034 0.000 1.199 144 D HN -0.107 nan 8.370 nan 0.000 0.436 145 V N 2.987 122.917 119.914 0.027 0.000 2.333 145 V HA 0.213 4.332 4.120 -0.000 0.000 0.274 145 V C 0.001 176.086 176.094 -0.014 0.000 1.028 145 V CA -0.770 61.551 62.300 0.036 0.000 0.851 145 V CB 1.142 32.972 31.823 0.012 0.000 1.000 145 V HN 0.269 nan 8.190 nan 0.000 0.456 146 L N 7.027 128.251 121.223 0.002 0.000 2.307 146 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 146 L C -0.550 176.287 176.870 -0.054 0.000 1.023 146 L CA 0.044 54.823 54.840 -0.102 0.000 0.810 146 L CB 1.308 43.225 42.059 -0.236 0.000 1.231 146 L HN 0.503 nan 8.230 nan 0.000 0.423 147 L N 5.896 127.067 121.223 -0.087 0.000 2.307 147 L HA 0.653 4.992 4.340 -0.000 0.000 0.282 147 L C -0.849 175.930 176.870 -0.152 0.000 1.051 147 L CA -0.885 53.915 54.840 -0.066 0.000 0.804 147 L CB 1.669 43.716 42.059 -0.019 0.000 1.197 147 L HN 0.334 nan 8.230 nan 0.000 0.431 148 V N 2.322 122.154 119.914 -0.137 0.000 2.482 148 V HA 0.273 4.392 4.120 -0.000 0.000 0.295 148 V C -0.334 175.710 176.094 -0.082 0.000 1.026 148 V CA -0.902 61.273 62.300 -0.207 0.000 0.856 148 V CB 1.695 33.322 31.823 -0.328 0.000 1.001 148 V HN 0.901 nan 8.190 nan 0.000 0.424 149 N N 3.375 122.038 118.700 -0.062 0.000 2.448 149 N HA 0.583 5.323 4.740 -0.000 0.000 0.274 149 N C 0.695 176.203 175.510 -0.003 0.000 1.239 149 N CA -0.018 53.025 53.050 -0.012 0.000 0.982 149 N CB 0.700 39.193 38.487 0.010 0.000 1.199 149 N HN 1.300 nan 8.380 nan 0.000 0.576 150 A N -1.803 121.024 122.820 0.011 0.000 2.665 150 A HA -0.233 4.087 4.320 -0.000 0.000 0.301 150 A C 1.488 179.079 177.584 0.012 0.000 1.509 150 A CA 0.879 52.923 52.037 0.011 0.000 0.789 150 A CB -2.198 16.808 19.000 0.010 0.000 1.024 150 A HN 0.799 nan 8.150 nan 0.000 0.460 151 C N -1.092 118.218 119.300 0.016 0.000 2.522 151 C HA 0.287 4.746 4.460 -0.000 0.000 0.271 151 C C 2.508 177.499 174.990 0.002 0.000 1.425 151 C CA 1.026 60.064 59.018 0.034 0.000 1.751 151 C CB -1.662 26.097 27.740 0.031 0.000 1.775 151 C HN 1.061 nan 8.230 nan 0.000 0.557 152 G N 0.622 109.370 108.800 -0.086 0.000 2.679 152 G HA2 0.034 3.993 3.960 -0.000 0.000 0.212 152 G HA3 0.034 3.993 3.960 -0.000 0.000 0.212 152 G C 0.876 175.515 174.900 -0.435 0.000 1.137 152 G CA 0.858 45.711 45.100 -0.412 0.000 0.787 152 G HN 0.671 nan 8.290 nan 0.000 0.534 153 S N -0.310 115.311 115.700 -0.132 0.000 2.596 153 S HA 0.489 4.959 4.470 -0.000 0.000 0.260 153 S C 1.861 176.440 174.600 -0.035 0.000 1.336 153 S CA 0.221 58.373 58.200 -0.079 0.000 0.993 153 S CB 1.283 64.473 63.200 -0.016 0.000 0.923 153 S HN 0.468 nan 8.310 nan 0.000 0.567 154 A N 1.020 123.782 122.820 -0.097 0.000 1.883 154 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 154 A C 2.092 179.664 177.584 -0.019 0.000 1.186 154 A CA 1.693 53.663 52.037 -0.112 0.000 0.624 154 A CB -1.065 17.869 19.000 -0.110 0.000 0.822 154 A HN 0.913 nan 8.150 nan 0.000 0.444 155 I N -0.628 119.931 120.570 -0.018 0.000 2.394 155 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 155 I C 2.367 178.534 176.117 0.083 0.000 1.136 155 I CA 1.203 62.469 61.300 -0.056 0.000 1.425 155 I CB -0.405 37.556 38.000 -0.066 0.000 1.079 155 I HN 0.361 nan 8.210 nan 0.000 0.425 156 G N -0.330 108.605 108.800 0.225 0.000 2.469 156 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 156 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 156 G C 1.250 176.303 174.900 0.256 0.000 1.150 156 G CA 1.114 46.395 45.100 0.301 0.000 0.763 156 G HN 0.448 nan 8.290 nan 0.000 0.561 157 H N 0.083 119.192 119.070 0.066 0.000 2.456 157 H HA 0.107 4.662 4.556 -0.001 0.000 0.296 157 H C 2.608 177.978 175.328 0.069 0.000 1.079 157 H CA 0.900 56.990 56.048 0.071 0.000 1.322 157 H CB -0.125 29.679 29.762 0.069 0.000 1.388 157 H HN 0.298 nan 8.280 nan 0.000 0.538 158 L N -1.291 120.019 121.223 0.146 0.000 2.072 158 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 158 L C 1.717 178.596 176.870 0.015 0.000 1.079 158 L CA 0.699 55.560 54.840 0.035 0.000 0.752 158 L CB -0.418 41.584 42.059 -0.096 0.000 0.906 158 L HN 0.174 nan 8.230 nan 0.000 0.436 159 F N 0.782 120.791 119.950 0.099 0.000 2.161 159 F HA -0.221 4.306 4.527 -0.001 0.000 0.300 159 F C 2.652 178.502 175.800 0.084 0.000 1.089 159 F CA 1.228 59.300 58.000 0.120 0.000 1.282 159 F CB -0.893 38.165 39.000 0.097 0.000 1.010 159 F HN 0.016 nan 8.300 nan 0.000 0.485 160 A N -0.364 122.581 122.820 0.208 0.000 1.877 160 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 160 A C 2.154 179.743 177.584 0.009 0.000 1.186 160 A CA 1.844 53.923 52.037 0.070 0.000 0.620 160 A CB -0.818 18.191 19.000 0.015 0.000 0.822 160 A HN 0.465 nan 8.150 nan 0.000 0.443 161 Q N -0.502 119.321 119.800 0.039 0.000 2.079 161 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 161 Q C 2.062 178.059 176.000 -0.005 0.000 0.974 161 Q CA 1.285 57.096 55.803 0.014 0.000 0.840 161 Q CB -0.321 28.444 28.738 0.045 0.000 0.898 161 Q HN 0.656 nan 8.270 nan 0.000 0.430 162 L N 0.991 122.245 121.223 0.053 0.000 2.127 162 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 162 L C 2.658 179.392 176.870 -0.227 0.000 1.089 162 L CA 1.240 56.132 54.840 0.087 0.000 0.757 162 L CB -0.629 41.591 42.059 0.268 0.000 0.899 162 L HN 0.325 nan 8.230 nan 0.000 0.434 163 S N -0.913 114.453 115.700 -0.557 0.000 2.383 163 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 163 S C 1.913 176.130 174.600 -0.638 0.000 1.030 163 S CA 0.865 58.254 58.200 -1.352 0.000 1.002 163 S CB -0.214 62.422 63.200 -0.941 0.000 0.829 163 S HN 0.426 nan 8.310 nan 0.000 0.467 164 Q N 1.108 120.728 119.800 -0.301 0.000 2.049 164 Q HA 0.196 4.536 4.340 -0.000 0.000 0.198 164 Q C 2.416 178.360 176.000 -0.093 0.000 0.971 164 Q CA 1.162 56.872 55.803 -0.155 0.000 0.833 164 Q CB -0.581 28.104 28.738 -0.088 0.000 0.896 164 Q HN 0.636 nan 8.270 nan 0.000 0.434 165 I N 0.478 121.019 120.570 -0.049 0.000 2.226 165 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 165 I C 1.783 177.941 176.117 0.068 0.000 1.100 165 I CA 1.146 62.472 61.300 0.044 0.000 1.374 165 I CB -0.081 37.997 38.000 0.131 0.000 1.057 165 I HN 0.072 nan 8.210 nan 0.000 0.413 166 L N 0.178 121.422 121.223 0.036 0.000 2.640 166 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 166 L C -0.048 176.879 176.870 0.095 0.000 1.123 166 L CA -0.067 54.843 54.840 0.115 0.000 0.900 166 L CB -0.228 41.983 42.059 0.254 0.000 1.146 166 L HN 0.281 nan 8.230 nan 0.000 0.484 167 N N 1.248 119.924 118.700 -0.039 0.000 2.727 167 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 167 N C -0.630 174.916 175.510 0.061 0.000 1.040 167 N CA 1.092 54.129 53.050 -0.022 0.000 0.712 167 N CB -1.450 37.054 38.487 0.028 0.000 0.912 167 N HN 0.428 nan 8.380 nan 0.000 0.545 168 F N -1.554 118.402 119.950 0.010 0.000 2.654 168 F HA 0.660 5.187 4.527 -0.001 0.000 0.334 168 F C 0.295 176.099 175.800 0.007 0.000 1.078 168 F CA -1.601 56.399 58.000 0.001 0.000 0.986 168 F CB 1.109 40.101 39.000 -0.012 0.000 1.362 168 F HN -0.081 nan 8.300 nan 0.000 0.498 169 R N 2.191 122.874 120.500 0.305 0.000 2.229 169 R HA 0.598 4.937 4.340 -0.000 0.000 0.332 169 R C -1.760 174.691 176.300 0.253 0.000 0.989 169 R CA -0.831 55.363 56.100 0.157 0.000 0.842 169 R CB 1.170 31.532 30.300 0.102 0.000 1.119 169 R HN 0.873 nan 8.270 nan 0.000 0.456 170 L N 6.593 127.911 121.223 0.158 0.000 2.264 170 L HA 0.436 4.775 4.340 -0.000 0.000 0.289 170 L C -0.942 175.997 176.870 0.115 0.000 1.044 170 L CA -0.103 54.846 54.840 0.182 0.000 0.807 170 L CB 1.188 43.347 42.059 0.166 0.000 1.192 170 L HN 0.635 nan 8.230 nan 0.000 0.425 171 I N 6.209 126.837 120.570 0.097 0.000 2.307 171 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 171 I C 0.428 176.590 176.117 0.075 0.000 1.054 171 I CA -0.411 60.948 61.300 0.099 0.000 1.218 171 I CB 1.149 39.188 38.000 0.065 0.000 1.398 171 I HN 0.794 nan 8.210 nan 0.000 0.475 172 A N 6.803 129.672 122.820 0.082 0.000 2.409 172 A HA 0.542 4.862 4.320 -0.000 0.000 0.262 172 A C -0.158 177.463 177.584 0.061 0.000 1.113 172 A CA -0.220 51.848 52.037 0.051 0.000 0.790 172 A CB 0.368 19.387 19.000 0.031 0.000 1.046 172 A HN 0.485 nan 8.150 nan 0.000 0.496 173 V N 3.504 123.443 119.914 0.041 0.000 2.384 173 V HA 0.612 4.732 4.120 -0.000 0.000 0.287 173 V C 0.421 176.538 176.094 0.039 0.000 1.020 173 V CA 0.019 62.348 62.300 0.048 0.000 0.850 173 V CB 1.264 33.113 31.823 0.042 0.000 0.987 173 V HN 1.117 nan 8.190 nan 0.000 0.436 174 T N 1.721 116.303 114.554 0.046 0.000 2.916 174 T HA 0.583 4.932 4.350 -0.000 0.000 0.292 174 T C 0.485 175.216 174.700 0.052 0.000 1.055 174 T CA -0.842 61.288 62.100 0.050 0.000 1.009 174 T CB 2.363 71.270 68.868 0.065 0.000 1.118 174 T HN 0.285 nan 8.240 nan 0.000 0.497 175 R N 0.919 121.453 120.500 0.056 0.000 2.240 175 R HA 0.290 4.629 4.340 -0.000 0.000 0.203 175 R C 0.300 176.631 176.300 0.051 0.000 1.011 175 R CA 0.806 56.936 56.100 0.049 0.000 1.007 175 R CB -0.250 30.079 30.300 0.048 0.000 0.911 175 R HN 0.883 nan 8.270 nan 0.000 0.468 176 N N -2.446 116.292 118.700 0.064 0.000 3.378 176 N HA -0.015 4.725 4.740 -0.000 0.000 0.294 176 N C -0.836 174.708 175.510 0.057 0.000 1.544 176 N CA -0.693 52.390 53.050 0.054 0.000 0.872 176 N CB -0.081 38.437 38.487 0.053 0.000 1.670 176 N HN -0.148 nan 8.380 nan 0.000 0.551 177 N N -0.935 117.784 118.700 0.033 0.000 2.230 177 N HA 0.134 4.873 4.740 -0.000 0.000 0.202 177 N C 0.303 175.815 175.510 0.004 0.000 1.119 177 N CA -0.019 53.041 53.050 0.017 0.000 0.851 177 N CB 0.222 38.707 38.487 -0.004 0.000 0.990 177 N HN 0.557 nan 8.380 nan 0.000 0.497 178 K N -0.097 120.303 120.400 -0.000 0.000 2.152 178 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 178 K C 0.466 176.902 176.600 -0.272 0.000 1.048 178 K CA 1.369 57.572 56.287 -0.141 0.000 0.933 178 K CB -0.100 32.282 32.500 -0.197 0.000 0.721 178 K HN 0.446 nan 8.250 nan 0.000 0.447 179 H N -1.818 117.279 119.070 0.045 0.000 2.755 179 H HA 0.160 4.715 4.556 -0.001 0.000 0.273 179 H C 1.260 176.577 175.328 -0.019 0.000 1.055 179 H CA 0.126 56.205 56.048 0.051 0.000 1.191 179 H CB 0.656 30.486 29.762 0.114 0.000 1.536 179 H HN 0.025 nan 8.280 nan 0.000 0.529 180 T N 0.552 115.138 114.554 0.052 0.000 2.652 180 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 180 T C 1.969 176.651 174.700 -0.029 0.000 1.039 180 T CA 1.960 64.056 62.100 -0.007 0.000 1.153 180 T CB 0.003 68.851 68.868 -0.034 0.000 0.863 180 T HN 0.396 nan 8.240 nan 0.000 0.428 181 E N 1.247 121.435 120.200 -0.021 0.000 2.058 181 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 181 E C 2.017 178.607 176.600 -0.016 0.000 0.997 181 E CA 1.582 57.968 56.400 -0.023 0.000 0.801 181 E CB -0.206 29.484 29.700 -0.017 0.000 0.746 181 E HN 0.533 nan 8.360 nan 0.000 0.450 182 E N 0.273 120.476 120.200 0.005 0.000 2.051 182 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 182 E C 2.221 178.775 176.600 -0.077 0.000 0.991 182 E CA 1.408 57.814 56.400 0.011 0.000 0.799 182 E CB -0.307 29.464 29.700 0.119 0.000 0.748 182 E HN 0.277 nan 8.360 nan 0.000 0.449 183 L N 0.286 121.428 121.223 -0.136 0.000 2.012 183 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 183 L C 2.380 179.200 176.870 -0.084 0.000 1.073 183 L CA 1.056 55.799 54.840 -0.162 0.000 0.748 183 L CB -0.544 41.432 42.059 -0.138 0.000 0.891 183 L HN 0.162 nan 8.230 nan 0.000 0.431 184 L N -0.796 120.388 121.223 -0.065 0.000 2.012 184 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 184 L C 2.843 179.690 176.870 -0.038 0.000 1.073 184 L CA 1.338 56.147 54.840 -0.052 0.000 0.748 184 L CB -0.618 41.405 42.059 -0.059 0.000 0.891 184 L HN 0.181 nan 8.230 nan 0.000 0.431 185 R N 0.107 120.589 120.500 -0.031 0.000 2.103 185 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 185 R C 2.225 178.515 176.300 -0.017 0.000 1.142 185 R CA 1.394 57.483 56.100 -0.018 0.000 0.960 185 R CB -0.472 29.825 30.300 -0.005 0.000 0.858 185 R HN 0.355 nan 8.270 nan 0.000 0.439 186 L N -1.211 119.999 121.223 -0.022 0.000 2.478 186 L HA 0.041 4.380 4.340 -0.000 0.000 0.223 186 L C 1.313 178.168 176.870 -0.025 0.000 1.140 186 L CA 0.839 55.671 54.840 -0.013 0.000 0.842 186 L CB 0.235 42.289 42.059 -0.008 0.000 0.953 186 L HN 0.553 nan 8.230 nan 0.000 0.452 187 G N -1.082 107.698 108.800 -0.034 0.000 2.273 187 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.162 187 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.162 187 G C 0.284 175.157 174.900 -0.044 0.000 1.006 187 G CA -0.272 44.802 45.100 -0.044 0.000 0.704 187 G HN 0.345 nan 8.290 nan 0.000 0.487 188 A N 0.615 123.417 122.820 -0.029 0.000 2.488 188 A HA 0.738 5.058 4.320 -0.000 0.000 0.249 188 A C 1.697 179.286 177.584 0.009 0.000 1.083 188 A CA 1.194 53.227 52.037 -0.006 0.000 0.768 188 A CB 0.648 19.645 19.000 -0.006 0.000 1.017 188 A HN 1.680 nan 8.150 nan 0.000 0.496 189 A N 2.189 125.034 122.820 0.041 0.000 2.015 189 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 189 A C 0.497 178.176 177.584 0.159 0.000 1.163 189 A CA 1.519 53.601 52.037 0.075 0.000 0.646 189 A CB -0.163 18.883 19.000 0.076 0.000 0.806 189 A HN 1.188 nan 8.150 nan 0.000 0.448 190 Y N -2.974 117.323 120.300 -0.005 0.000 2.604 190 Y HA 0.451 5.000 4.550 -0.001 0.000 0.331 190 Y C -1.596 174.303 175.900 -0.002 0.000 1.158 190 Y CA -0.952 57.146 58.100 -0.004 0.000 1.056 190 Y CB 1.578 40.035 38.460 -0.004 0.000 1.330 190 Y HN -0.134 nan 8.280 nan 0.000 0.457 191 V N 6.252 125.999 119.914 -0.279 0.000 2.407 191 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 191 V C -0.454 175.619 176.094 -0.035 0.000 1.018 191 V CA -0.696 61.549 62.300 -0.092 0.000 0.842 191 V CB 1.441 33.191 31.823 -0.120 0.000 0.996 191 V HN 0.546 nan 8.190 nan 0.000 0.426 192 I N 3.978 124.642 120.570 0.157 0.000 2.301 192 I HA 0.283 4.452 4.170 -0.000 0.000 0.292 192 I C -0.157 176.011 176.117 0.084 0.000 1.046 192 I CA -0.126 61.279 61.300 0.174 0.000 1.282 192 I CB 0.938 39.046 38.000 0.180 0.000 1.409 192 I HN 0.539 nan 8.210 nan 0.000 0.484 193 D N 5.388 125.824 120.400 0.061 0.000 2.380 193 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 193 D C 1.283 177.612 176.300 0.049 0.000 1.154 193 D CA -0.403 53.623 54.000 0.043 0.000 0.859 193 D CB 1.278 42.091 40.800 0.022 0.000 1.045 193 D HN 0.636 nan 8.370 nan 0.000 0.495 194 T N -0.159 114.424 114.554 0.047 0.000 3.118 194 T HA -0.109 4.240 4.350 -0.000 0.000 0.260 194 T C 1.600 176.320 174.700 0.033 0.000 1.139 194 T CA 0.783 62.908 62.100 0.043 0.000 1.085 194 T CB -0.240 68.653 68.868 0.041 0.000 0.934 194 T HN 0.259 nan 8.240 nan 0.000 0.518 195 S N 0.269 115.987 115.700 0.031 0.000 2.522 195 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 195 S C 1.612 176.226 174.600 0.023 0.000 0.986 195 S CA 0.551 58.765 58.200 0.024 0.000 0.929 195 S CB -0.441 62.773 63.200 0.023 0.000 0.769 195 S HN 0.519 nan 8.310 nan 0.000 0.529 196 T N 0.743 115.313 114.554 0.028 0.000 2.989 196 T HA 0.607 4.957 4.350 -0.000 0.000 0.250 196 T C 0.396 175.118 174.700 0.035 0.000 0.981 196 T CA 0.411 62.528 62.100 0.027 0.000 0.980 196 T CB 0.605 69.487 68.868 0.024 0.000 1.133 196 T HN 0.544 nan 8.240 nan 0.000 0.489 197 A N 2.587 125.434 122.820 0.046 0.000 2.401 197 A HA 0.767 5.087 4.320 -0.000 0.000 0.310 197 A C -2.952 174.664 177.584 0.052 0.000 1.075 197 A CA -1.908 50.163 52.037 0.056 0.000 0.746 197 A CB 1.116 20.168 19.000 0.087 0.000 1.277 197 A HN -0.008 nan 8.150 nan 0.000 0.425 198 P HA 0.193 nan 4.420 nan 0.000 0.281 198 P C 0.717 178.052 177.300 0.059 0.000 1.252 198 P CA -0.357 62.773 63.100 0.051 0.000 0.778 198 P CB 1.119 32.850 31.700 0.051 0.000 0.895 199 L N 5.195 126.460 121.223 0.070 0.000 1.961 199 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 199 L C 2.316 179.234 176.870 0.080 0.000 1.072 199 L CA 1.885 56.769 54.840 0.074 0.000 0.749 199 L CB -1.849 40.257 42.059 0.079 0.000 0.889 199 L HN 0.323 nan 8.230 nan 0.000 0.432 200 Y N 0.550 120.851 120.300 0.002 0.000 2.081 200 Y HA -0.265 4.285 4.550 -0.001 0.000 0.280 200 Y C 2.509 178.405 175.900 -0.006 0.000 1.163 200 Y CA 2.328 60.429 58.100 0.003 0.000 1.135 200 Y CB -0.243 38.217 38.460 -0.001 0.000 0.970 200 Y HN 0.341 nan 8.280 nan 0.000 0.498 201 E N -0.571 119.630 120.200 0.003 0.000 2.110 201 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 201 E C 2.163 178.674 176.600 -0.149 0.000 0.988 201 E CA 1.766 58.108 56.400 -0.097 0.000 0.804 201 E CB -0.489 29.229 29.700 0.029 0.000 0.745 201 E HN 0.549 nan 8.360 nan 0.000 0.458 202 T N 0.930 115.423 114.554 -0.101 0.000 2.812 202 T HA -0.067 4.282 4.350 -0.000 0.000 0.264 202 T C 2.191 176.773 174.700 -0.197 0.000 1.042 202 T CA 0.996 63.020 62.100 -0.127 0.000 1.140 202 T CB -0.199 68.632 68.868 -0.061 0.000 0.870 202 T HN -0.029 nan 8.240 nan 0.000 0.445 203 V N 1.888 121.693 119.914 -0.182 0.000 2.343 203 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 203 V C 2.621 178.576 176.094 -0.232 0.000 1.051 203 V CA 1.324 63.510 62.300 -0.190 0.000 1.036 203 V CB -0.616 31.121 31.823 -0.143 0.000 0.654 203 V HN 0.420 nan 8.190 nan 0.000 0.451 204 M N -0.329 119.075 119.600 -0.326 0.000 2.108 204 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 204 M C 2.224 178.407 176.300 -0.196 0.000 1.066 204 M CA 1.933 57.048 55.300 -0.308 0.000 1.107 204 M CB -1.157 31.175 32.600 -0.447 0.000 1.356 204 M HN 0.532 nan 8.290 nan 0.000 0.406 205 E N 0.508 120.598 120.200 -0.183 0.000 2.077 205 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 205 E C 2.064 178.568 176.600 -0.161 0.000 0.989 205 E CA 1.034 57.345 56.400 -0.148 0.000 0.800 205 E CB -0.045 29.573 29.700 -0.136 0.000 0.746 205 E HN 0.471 nan 8.360 nan 0.000 0.452 206 L N 0.267 121.364 121.223 -0.211 0.000 2.291 206 L HA -0.061 4.278 4.340 -0.000 0.000 0.214 206 L C 2.175 178.962 176.870 -0.138 0.000 1.120 206 L CA 1.438 56.148 54.840 -0.217 0.000 0.799 206 L CB -0.140 41.737 42.059 -0.303 0.000 0.925 206 L HN 0.294 nan 8.230 nan 0.000 0.446 207 T N -4.995 109.484 114.554 -0.126 0.000 3.134 207 T HA 0.152 4.502 4.350 -0.000 0.000 0.260 207 T C 0.601 175.255 174.700 -0.076 0.000 1.027 207 T CA -0.458 61.589 62.100 -0.089 0.000 0.913 207 T CB -0.111 68.706 68.868 -0.084 0.000 1.046 207 T HN 0.238 nan 8.240 nan 0.000 0.553 208 N N 1.547 120.199 118.700 -0.081 0.000 2.740 208 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 208 N C 1.124 176.599 175.510 -0.058 0.000 1.062 208 N CA 1.130 54.143 53.050 -0.062 0.000 0.704 208 N CB -1.732 36.729 38.487 -0.044 0.000 0.968 208 N HN 1.049 nan 8.380 nan 0.000 0.547 209 G N -1.006 107.747 108.800 -0.078 0.000 2.168 209 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 209 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 209 G C 0.887 175.754 174.900 -0.054 0.000 0.977 209 G CA 0.444 45.502 45.100 -0.070 0.000 0.659 209 G HN 0.458 nan 8.290 nan 0.000 0.533 210 I N 0.713 121.249 120.570 -0.056 0.000 2.867 210 I HA 0.302 4.472 4.170 -0.000 0.000 0.265 210 I C 1.765 177.857 176.117 -0.041 0.000 1.162 210 I CA 1.930 63.206 61.300 -0.039 0.000 1.471 210 I CB -1.161 36.819 38.000 -0.033 0.000 1.123 210 I HN 1.241 nan 8.210 nan 0.000 0.440 211 G N 0.967 109.729 108.800 -0.064 0.000 2.730 211 G HA2 0.018 3.978 3.960 -0.000 0.000 0.686 211 G HA3 0.018 3.978 3.960 -0.000 0.000 0.686 211 G C -0.158 174.716 174.900 -0.042 0.000 1.343 211 G CA -0.410 44.656 45.100 -0.058 0.000 0.826 211 G HN 0.577 nan 8.290 nan 0.000 0.582 212 A N -0.363 122.438 122.820 -0.032 0.000 2.296 212 A HA 0.668 4.988 4.320 -0.000 0.000 0.264 212 A C 1.236 178.813 177.584 -0.013 0.000 1.097 212 A CA 0.744 52.768 52.037 -0.022 0.000 0.811 212 A CB 0.374 19.364 19.000 -0.017 0.000 1.072 212 A HN 0.708 nan 8.150 nan 0.000 0.495 213 D N -0.266 120.125 120.400 -0.016 0.000 2.183 213 D HA 0.278 4.917 4.640 -0.000 0.000 0.205 213 D C 0.640 176.941 176.300 0.001 0.000 0.962 213 D CA 1.774 55.768 54.000 -0.010 0.000 0.849 213 D CB 0.214 41.001 40.800 -0.020 0.000 0.978 213 D HN 0.671 nan 8.370 nan 0.000 0.488 214 A N -0.156 122.645 122.820 -0.032 0.000 2.587 214 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 214 A C -1.613 175.927 177.584 -0.072 0.000 1.087 214 A CA -0.296 51.713 52.037 -0.046 0.000 0.692 214 A CB 2.068 20.986 19.000 -0.138 0.000 1.291 214 A HN 0.077 nan 8.150 nan 0.000 0.407 215 A N 0.634 123.412 122.820 -0.071 0.000 2.486 215 A HA 0.768 5.088 4.320 -0.000 0.000 0.300 215 A C -1.263 176.156 177.584 -0.275 0.000 1.048 215 A CA -0.310 51.672 52.037 -0.091 0.000 0.696 215 A CB 0.947 20.021 19.000 0.124 0.000 1.278 215 A HN 0.824 nan 8.150 nan 0.000 0.405 216 I N 2.039 122.409 120.570 -0.333 0.000 2.411 216 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 216 I C -1.114 174.817 176.117 -0.310 0.000 1.012 216 I CA -0.424 60.627 61.300 -0.414 0.000 1.119 216 I CB 1.834 39.514 38.000 -0.534 0.000 1.261 216 I HN 0.712 nan 8.210 nan 0.000 0.448 217 D N 3.751 123.936 120.400 -0.358 0.000 2.233 217 D HA 0.301 4.940 4.640 -0.000 0.000 0.240 217 D C 0.308 176.540 176.300 -0.114 0.000 1.074 217 D CA -0.126 53.764 54.000 -0.184 0.000 0.838 217 D CB 1.644 42.352 40.800 -0.152 0.000 1.124 217 D HN 0.327 nan 8.370 nan 0.000 0.475 218 S N 2.543 118.214 115.700 -0.048 0.000 2.523 218 S HA 0.202 4.672 4.470 -0.000 0.000 0.217 218 S C 1.531 176.134 174.600 0.005 0.000 0.996 218 S CA -0.226 57.966 58.200 -0.014 0.000 0.921 218 S CB 0.202 63.402 63.200 0.001 0.000 0.829 218 S HN 0.586 nan 8.310 nan 0.000 0.495 219 I N 0.504 121.081 120.570 0.011 0.000 3.194 219 I HA 0.304 4.474 4.170 -0.000 0.000 0.271 219 I C 1.412 177.542 176.117 0.022 0.000 1.150 219 I CA 0.459 61.770 61.300 0.018 0.000 1.440 219 I CB -0.286 37.725 38.000 0.019 0.000 1.276 219 I HN 0.392 nan 8.210 nan 0.000 0.457 220 G N 0.834 109.652 108.800 0.030 0.000 2.693 220 G HA2 0.072 4.032 3.960 -0.000 0.000 0.226 220 G HA3 0.072 4.032 3.960 -0.000 0.000 0.226 220 G C 0.454 175.348 174.900 -0.010 0.000 1.354 220 G CA -0.399 44.709 45.100 0.013 0.000 0.873 220 G HN 0.997 nan 8.290 nan 0.000 0.562 221 G N -0.782 107.996 108.800 -0.037 0.000 2.581 221 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.291 221 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.291 221 G C -0.566 174.299 174.900 -0.058 0.000 1.277 221 G CA 1.283 46.356 45.100 -0.045 0.000 0.959 221 G HN 1.251 nan 8.290 nan 0.000 0.554 222 P HA -0.006 nan 4.420 nan 0.000 0.216 222 P C 1.428 178.699 177.300 -0.047 0.000 1.150 222 P CA 1.822 64.883 63.100 -0.065 0.000 0.837 222 P CB -0.083 31.584 31.700 -0.056 0.000 0.786 223 D N -0.764 119.625 120.400 -0.019 0.000 2.084 223 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 223 D C 2.248 178.567 176.300 0.031 0.000 0.990 223 D CA 1.762 55.766 54.000 0.008 0.000 0.826 223 D CB -0.841 39.969 40.800 0.017 0.000 0.971 223 D HN 0.179 nan 8.370 nan 0.000 0.453 224 G N 1.271 110.094 108.800 0.037 0.000 2.440 224 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 224 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 224 G C 1.622 176.522 174.900 -0.001 0.000 1.154 224 G CA 0.526 45.692 45.100 0.109 0.000 0.767 224 G HN 0.149 nan 8.290 nan 0.000 0.552 225 N N 0.537 119.189 118.700 -0.079 0.000 2.120 225 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 225 N C 2.054 177.574 175.510 0.017 0.000 1.024 225 N CA 1.329 54.324 53.050 -0.093 0.000 0.852 225 N CB -0.388 38.028 38.487 -0.120 0.000 1.003 225 N HN 0.601 nan 8.380 nan 0.000 0.424 226 E N 0.305 120.494 120.200 -0.018 0.000 2.110 226 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 226 E C 1.927 178.604 176.600 0.128 0.000 0.988 226 E CA 0.473 56.890 56.400 0.029 0.000 0.804 226 E CB -0.046 29.656 29.700 0.003 0.000 0.745 226 E HN 0.099 nan 8.360 nan 0.000 0.458 227 L N 0.528 121.818 121.223 0.112 0.000 2.046 227 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 227 L C 2.252 179.210 176.870 0.146 0.000 1.077 227 L CA 1.983 56.918 54.840 0.159 0.000 0.747 227 L CB -0.556 41.636 42.059 0.221 0.000 0.896 227 L HN 0.207 nan 8.230 nan 0.000 0.432 228 A N -1.233 121.560 122.820 -0.046 0.000 1.902 228 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 228 A C 2.050 179.557 177.584 -0.129 0.000 1.181 228 A CA 1.682 53.528 52.037 -0.318 0.000 0.623 228 A CB -1.061 17.356 19.000 -0.972 0.000 0.818 228 A HN 0.422 nan 8.150 nan 0.000 0.443 229 F N 0.907 120.783 119.950 -0.123 0.000 2.546 229 F HA -0.047 4.480 4.527 0.000 0.000 0.298 229 F C 2.061 177.957 175.800 0.160 0.000 1.120 229 F CA 1.242 59.225 58.000 -0.029 0.000 1.456 229 F CB 0.024 38.958 39.000 -0.111 0.000 1.088 229 F HN 0.106 nan 8.300 nan 0.000 0.572 230 S N 0.007 115.884 115.700 0.294 0.000 2.631 230 S HA 0.196 4.665 4.470 -0.000 0.000 0.217 230 S C 0.642 175.288 174.600 0.076 0.000 0.958 230 S CA 0.012 58.338 58.200 0.209 0.000 0.920 230 S CB -0.279 63.001 63.200 0.133 0.000 0.776 230 S HN 0.070 nan 8.310 nan 0.000 0.517 231 L N 2.523 123.778 121.223 0.052 0.000 2.379 231 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 231 L C 0.827 177.686 176.870 -0.018 0.000 1.084 231 L CA -1.088 53.757 54.840 0.009 0.000 0.802 231 L CB 0.661 42.725 42.059 0.008 0.000 1.175 231 L HN 0.223 nan 8.230 nan 0.000 0.448 232 R N 1.208 121.693 120.500 -0.024 0.000 2.784 232 R HA 0.246 4.586 4.340 -0.000 0.000 0.266 232 R C -2.531 173.726 176.300 -0.071 0.000 1.044 232 R CA -1.449 54.629 56.100 -0.036 0.000 1.151 232 R CB -0.632 29.651 30.300 -0.028 0.000 1.037 232 R HN 0.215 nan 8.270 nan 0.000 0.478 233 P HA -0.031 nan 4.420 nan 0.000 0.264 233 P C -0.818 176.401 177.300 -0.136 0.000 1.183 233 P CA 0.427 63.456 63.100 -0.118 0.000 0.763 233 P CB 0.226 31.876 31.700 -0.084 0.000 0.807 234 N N -1.282 117.269 118.700 -0.249 0.000 2.828 234 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 234 N C 0.703 176.102 175.510 -0.184 0.000 1.044 234 N CA 0.647 53.490 53.050 -0.345 0.000 0.851 234 N CB -1.641 36.779 38.487 -0.112 0.000 1.136 234 N HN 0.626 nan 8.380 nan 0.000 0.572 235 G N -0.638 108.090 108.800 -0.121 0.000 2.616 235 G HA2 0.293 4.253 3.960 -0.000 0.000 0.268 235 G HA3 0.293 4.253 3.960 -0.000 0.000 0.268 235 G C -0.824 174.143 174.900 0.112 0.000 1.213 235 G CA -0.158 44.951 45.100 0.014 0.000 0.926 235 G HN 0.419 nan 8.290 nan 0.000 0.523 236 H N -0.622 118.493 119.070 0.075 0.000 2.539 236 H HA 0.431 4.987 4.556 -0.000 0.000 0.332 236 H C -1.485 173.929 175.328 0.143 0.000 1.031 236 H CA -0.877 55.252 56.048 0.135 0.000 1.206 236 H CB 1.258 31.075 29.762 0.092 0.000 1.446 236 H HN 0.280 nan 8.280 nan 0.000 0.496 237 F N 6.473 126.583 119.950 0.267 0.000 2.427 237 F HA 0.400 4.926 4.527 -0.002 0.000 0.346 237 F C -1.779 174.092 175.800 0.120 0.000 1.120 237 F CA -0.875 57.191 58.000 0.110 0.000 1.033 237 F CB 0.826 39.886 39.000 0.099 0.000 1.126 237 F HN 0.430 nan 8.300 nan 0.000 0.462 238 L N 6.154 127.025 121.223 -0.587 0.000 2.381 238 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 238 L C -0.567 175.958 176.870 -0.577 0.000 0.988 238 L CA -0.202 54.379 54.840 -0.433 0.000 0.824 238 L CB 2.045 43.881 42.059 -0.373 0.000 1.263 238 L HN 0.753 nan 8.230 nan 0.000 0.410 239 T N 2.109 116.500 114.554 -0.271 0.000 2.875 239 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 239 T C 0.862 175.525 174.700 -0.061 0.000 0.995 239 T CA -0.314 61.678 62.100 -0.181 0.000 1.060 239 T CB 1.012 69.912 68.868 0.052 0.000 0.967 239 T HN 0.664 nan 8.240 nan 0.000 0.476 240 I N -1.165 119.371 120.570 -0.057 0.000 4.327 240 I HA 0.623 4.793 4.170 -0.000 0.000 0.331 240 I C 0.562 176.682 176.117 0.005 0.000 1.348 240 I CA -0.750 60.555 61.300 0.009 0.000 1.152 240 I CB 0.435 38.456 38.000 0.036 0.000 1.151 240 I HN 0.836 nan 8.210 nan 0.000 0.410 241 G N 1.239 110.042 108.800 0.005 0.000 2.608 241 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 241 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 241 G C -1.925 172.998 174.900 0.039 0.000 1.425 241 G CA -0.494 44.621 45.100 0.024 0.000 0.787 241 G HN 0.000 nan 8.290 nan 0.000 0.484 242 L N 1.152 122.402 121.223 0.045 0.000 2.669 242 L HA 0.445 4.785 4.340 -0.000 0.000 0.273 242 L C 1.176 178.063 176.870 0.027 0.000 1.441 242 L CA -0.205 54.664 54.840 0.048 0.000 0.745 242 L CB 0.290 42.396 42.059 0.077 0.000 1.044 242 L HN 0.558 nan 8.230 nan 0.000 0.523 243 L N -0.440 120.794 121.223 0.018 0.000 2.127 243 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 243 L C 2.278 179.151 176.870 0.005 0.000 1.089 243 L CA 1.773 56.618 54.840 0.008 0.000 0.757 243 L CB -0.345 41.719 42.059 0.007 0.000 0.899 243 L HN 0.757 nan 8.230 nan 0.000 0.434 244 S N -0.904 114.801 115.700 0.009 0.000 2.489 244 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 244 S C 1.677 176.280 174.600 0.004 0.000 0.995 244 S CA 0.523 58.726 58.200 0.005 0.000 0.934 244 S CB 0.206 63.409 63.200 0.004 0.000 0.771 244 S HN 0.544 nan 8.310 nan 0.000 0.522 245 G N 0.759 109.566 108.800 0.010 0.000 2.162 245 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 245 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 245 G C -0.050 174.865 174.900 0.024 0.000 0.976 245 G CA 0.416 45.524 45.100 0.013 0.000 0.655 245 G HN 0.611 nan 8.290 nan 0.000 0.533 246 I N 0.628 121.213 120.570 0.024 0.000 2.418 246 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 246 I C 0.123 176.254 176.117 0.025 0.000 1.008 246 I CA -1.140 60.173 61.300 0.022 0.000 1.104 246 I CB 1.706 39.707 38.000 0.002 0.000 1.264 246 I HN -0.124 nan 8.210 nan 0.000 0.438 247 Q N 4.398 124.229 119.800 0.053 0.000 2.349 247 Q HA 0.108 4.447 4.340 -0.000 0.000 0.287 247 Q C -0.092 175.842 176.000 -0.111 0.000 1.044 247 Q CA -0.056 55.781 55.803 0.058 0.000 0.918 247 Q CB 0.997 29.844 28.738 0.182 0.000 1.242 247 Q HN 0.552 nan 8.270 nan 0.000 0.405 248 V N 0.694 120.405 119.914 -0.337 0.000 3.237 248 V HA 0.128 4.248 4.120 -0.000 0.000 0.305 248 V C 0.626 176.411 176.094 -0.514 0.000 1.096 248 V CA -0.759 61.254 62.300 -0.480 0.000 1.130 248 V CB 0.605 32.037 31.823 -0.651 0.000 1.048 248 V HN 0.708 nan 8.190 nan 0.000 0.484 249 N N 2.285 120.799 118.700 -0.310 0.000 2.819 249 N HA 0.112 4.852 4.740 -0.000 0.000 0.284 249 N C 0.577 176.022 175.510 -0.109 0.000 1.196 249 N CA 0.069 53.031 53.050 -0.146 0.000 1.114 249 N CB -0.515 37.937 38.487 -0.059 0.000 1.437 249 N HN 0.881 nan 8.380 nan 0.000 0.518 250 W N 2.192 123.516 121.300 0.040 0.000 2.305 250 W HA -0.262 4.398 4.660 -0.000 0.000 0.308 250 W C 2.238 178.768 176.519 0.017 0.000 1.226 250 W CA 1.257 58.624 57.345 0.038 0.000 1.253 250 W CB -0.376 29.123 29.460 0.065 0.000 1.146 250 W HN 0.531 nan 8.180 nan 0.000 0.507 251 A N 0.399 123.359 122.820 0.232 0.000 1.877 251 A HA -0.227 4.092 4.320 -0.000 0.000 0.216 251 A C 1.862 179.496 177.584 0.083 0.000 1.186 251 A CA 1.870 53.989 52.037 0.137 0.000 0.620 251 A CB -0.761 18.303 19.000 0.107 0.000 0.822 251 A HN 0.384 nan 8.150 nan 0.000 0.443 252 E N -0.395 119.851 120.200 0.077 0.000 2.072 252 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 252 E C 1.951 178.563 176.600 0.020 0.000 0.985 252 E CA 1.036 57.489 56.400 0.090 0.000 0.801 252 E CB -0.311 29.480 29.700 0.151 0.000 0.750 252 E HN 0.692 nan 8.360 nan 0.000 0.452 253 I N 0.953 121.499 120.570 -0.039 0.000 2.194 253 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 253 I C 2.387 178.367 176.117 -0.228 0.000 1.093 253 I CA 0.987 62.130 61.300 -0.260 0.000 1.355 253 I CB -0.205 37.625 38.000 -0.284 0.000 1.046 253 I HN -0.022 nan 8.210 nan 0.000 0.413 254 V N 0.409 120.284 119.914 -0.066 0.000 2.323 254 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 254 V C 2.604 178.658 176.094 -0.066 0.000 1.041 254 V CA 2.401 64.676 62.300 -0.041 0.000 1.025 254 V CB -0.820 31.028 31.823 0.041 0.000 0.656 254 V HN 0.635 nan 8.190 nan 0.000 0.451 255 T N -2.321 112.211 114.554 -0.037 0.000 2.939 255 T HA -0.036 4.314 4.350 -0.000 0.000 0.254 255 T C 1.808 176.484 174.700 -0.040 0.000 1.041 255 T CA 0.646 62.731 62.100 -0.024 0.000 1.142 255 T CB -0.076 68.796 68.868 0.007 0.000 0.874 255 T HN 0.353 nan 8.240 nan 0.000 0.452 256 K N 1.354 121.731 120.400 -0.038 0.000 2.067 256 K HA 0.355 4.675 4.320 -0.000 0.000 0.203 256 K C 2.561 179.059 176.600 -0.169 0.000 1.048 256 K CA 1.030 57.313 56.287 -0.007 0.000 0.954 256 K CB -0.208 32.409 32.500 0.196 0.000 0.737 256 K HN 0.418 nan 8.250 nan 0.000 0.444 257 A N 1.108 123.627 122.820 -0.501 0.000 2.195 257 A HA 0.036 4.356 4.320 -0.000 0.000 0.210 257 A C 0.248 177.608 177.584 -0.373 0.000 1.165 257 A CA 0.276 51.900 52.037 -0.689 0.000 0.806 257 A CB 0.080 18.221 19.000 -1.431 0.000 0.847 257 A HN 0.209 nan 8.150 nan 0.000 0.482 258 K N -1.440 118.798 120.400 -0.271 0.000 3.129 258 K HA -0.131 4.189 4.320 -0.000 0.000 0.273 258 K C -0.089 176.351 176.600 -0.267 0.000 1.123 258 K CA 0.910 57.073 56.287 -0.206 0.000 0.800 258 K CB -2.732 29.675 32.500 -0.155 0.000 1.238 258 K HN 1.005 nan 8.250 nan 0.000 0.492 259 V N -2.738 117.012 119.914 -0.273 0.000 2.732 259 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 259 V C 0.395 176.371 176.094 -0.196 0.000 1.053 259 V CA -0.899 61.238 62.300 -0.273 0.000 0.957 259 V CB 1.563 33.285 31.823 -0.170 0.000 1.018 259 V HN 0.318 nan 8.190 nan 0.000 0.452 260 H N 2.435 121.517 119.070 0.020 0.000 2.646 260 H HA 0.743 5.299 4.556 -0.001 0.000 0.325 260 H C 0.317 175.777 175.328 0.220 0.000 1.075 260 H CA 0.497 56.561 56.048 0.026 0.000 1.421 260 H CB 1.348 31.005 29.762 -0.175 0.000 1.461 260 H HN 1.145 nan 8.280 nan 0.000 0.525 261 A N 3.728 126.787 122.820 0.399 0.000 2.371 261 A HA 0.572 4.892 4.320 -0.000 0.000 0.311 261 A C -0.681 177.169 177.584 0.442 0.000 1.068 261 A CA -0.765 51.620 52.037 0.579 0.000 0.744 261 A CB 1.003 20.457 19.000 0.756 0.000 1.239 261 A HN 0.887 nan 8.150 nan 0.000 0.435 262 N N -0.293 118.666 118.700 0.433 0.000 2.647 262 N HA 0.708 5.447 4.740 -0.000 0.000 0.266 262 N C -1.622 174.009 175.510 0.202 0.000 1.373 262 N CA -0.503 52.689 53.050 0.236 0.000 0.807 262 N CB 1.692 40.337 38.487 0.262 0.000 1.513 262 N HN 0.491 nan 8.380 nan 0.000 0.505 263 I N 1.137 121.772 120.570 0.108 0.000 2.406 263 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 263 I C -1.214 174.946 176.117 0.072 0.000 0.999 263 I CA -0.477 60.871 61.300 0.081 0.000 1.124 263 I CB 1.040 39.060 38.000 0.035 0.000 1.289 263 I HN 0.406 nan 8.210 nan 0.000 0.441 264 F N 5.798 125.665 119.950 -0.138 0.000 2.420 264 F HA 0.520 5.046 4.527 -0.001 0.000 0.342 264 F C -0.401 175.253 175.800 -0.244 0.000 1.113 264 F CA -0.063 57.881 58.000 -0.092 0.000 1.059 264 F CB 0.598 39.547 39.000 -0.085 0.000 1.128 264 F HN 0.399 nan 8.300 nan 0.000 0.475 265 H N 7.934 126.546 119.070 -0.762 0.000 2.823 265 H HA 0.182 4.737 4.556 -0.001 0.000 0.332 265 H C 0.486 175.285 175.328 -0.881 0.000 0.980 265 H CA -0.620 55.061 56.048 -0.612 0.000 1.286 265 H CB 2.218 31.688 29.762 -0.487 0.000 1.541 265 H HN 0.675 nan 8.280 nan 0.000 0.521 266 L N 3.425 124.378 121.223 -0.450 0.000 2.079 266 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 266 L C 2.657 179.513 176.870 -0.024 0.000 1.081 266 L CA 1.595 56.375 54.840 -0.101 0.000 0.752 266 L CB -0.575 41.512 42.059 0.046 0.000 0.896 266 L HN 0.563 nan 8.230 nan 0.000 0.433 267 R N -1.553 118.830 120.500 -0.194 0.000 2.133 267 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 267 R C 2.321 178.504 176.300 -0.194 0.000 1.137 267 R CA 2.123 58.065 56.100 -0.263 0.000 0.947 267 R CB -0.274 29.707 30.300 -0.531 0.000 0.865 267 R HN 0.511 nan 8.270 nan 0.000 0.437 268 H N -1.844 117.175 119.070 -0.085 0.000 2.333 268 H HA -0.131 4.425 4.556 -0.001 0.000 0.302 268 H C 1.615 176.949 175.328 0.010 0.000 1.075 268 H CA 1.387 57.390 56.048 -0.075 0.000 1.348 268 H CB -0.895 28.807 29.762 -0.100 0.000 1.393 268 H HN 0.401 nan 8.280 nan 0.000 0.509 269 W N 2.957 124.251 121.300 -0.009 0.000 2.318 269 W HA -0.234 4.426 4.660 -0.001 0.000 0.313 269 W C 1.981 178.599 176.519 0.165 0.000 1.221 269 W CA 1.730 59.134 57.345 0.099 0.000 1.266 269 W CB -0.369 29.198 29.460 0.179 0.000 1.150 269 W HN 0.080 nan 8.180 nan 0.000 0.496 270 N N 0.410 119.263 118.700 0.256 0.000 2.132 270 N HA -0.204 4.535 4.740 -0.000 0.000 0.191 270 N C 1.004 176.403 175.510 -0.185 0.000 1.015 270 N CA 2.085 55.157 53.050 0.037 0.000 0.864 270 N CB -0.753 37.754 38.487 0.034 0.000 1.006 270 N HN 0.234 nan 8.380 nan 0.000 0.430 271 D N -0.029 120.302 120.400 -0.115 0.000 2.348 271 D HA 0.012 4.651 4.640 -0.000 0.000 0.211 271 D C 1.010 177.244 176.300 -0.110 0.000 0.998 271 D CA 0.340 54.276 54.000 -0.106 0.000 0.873 271 D CB 0.065 40.837 40.800 -0.047 0.000 0.925 271 D HN 0.436 nan 8.370 nan 0.000 0.524 272 E N 0.037 120.140 120.200 -0.162 0.000 2.474 272 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 272 E C 0.573 177.046 176.600 -0.212 0.000 1.041 272 E CA -0.006 56.304 56.400 -0.150 0.000 0.874 272 E CB 1.036 30.680 29.700 -0.094 0.000 0.914 272 E HN 0.107 nan 8.360 nan 0.000 0.498 273 V N -1.312 118.403 119.914 -0.333 0.000 2.960 273 V HA 0.509 4.629 4.120 -0.000 0.000 0.315 273 V C 0.119 176.154 176.094 -0.099 0.000 1.087 273 V CA -1.193 60.949 62.300 -0.263 0.000 0.982 273 V CB 1.794 33.296 31.823 -0.534 0.000 1.039 273 V HN 0.067 nan 8.190 nan 0.000 0.437 274 S N 1.772 117.487 115.700 0.024 0.000 2.600 274 S HA 0.391 4.860 4.470 -0.000 0.000 0.265 274 S C -1.710 173.001 174.600 0.186 0.000 1.325 274 S CA -0.462 57.799 58.200 0.102 0.000 1.002 274 S CB 0.656 63.948 63.200 0.153 0.000 0.921 274 S HN 0.718 nan 8.310 nan 0.000 0.554 275 P HA -0.104 nan 4.420 nan 0.000 0.218 275 P C 1.127 178.636 177.300 0.347 0.000 1.148 275 P CA 1.045 64.317 63.100 0.286 0.000 0.822 275 P CB -0.162 31.622 31.700 0.140 0.000 0.784 276 Y N 1.344 121.750 120.300 0.176 0.000 2.114 276 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 276 Y C 2.444 178.472 175.900 0.214 0.000 1.143 276 Y CA 1.908 60.108 58.100 0.166 0.000 1.135 276 Y CB -0.478 38.046 38.460 0.107 0.000 0.980 276 Y HN -0.224 nan 8.280 nan 0.000 0.499 277 K N -0.883 119.693 120.400 0.293 0.000 2.057 277 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 277 K C 2.088 178.853 176.600 0.275 0.000 1.049 277 K CA 1.687 58.111 56.287 0.228 0.000 0.931 277 K CB -0.745 31.902 32.500 0.245 0.000 0.714 277 K HN 0.516 nan 8.250 nan 0.000 0.440 278 W N 1.899 123.279 121.300 0.134 0.000 2.333 278 W HA -0.224 4.436 4.660 -0.001 0.000 0.316 278 W C 2.119 178.848 176.519 0.351 0.000 1.215 278 W CA 1.510 59.015 57.345 0.268 0.000 1.278 278 W CB -0.066 29.526 29.460 0.221 0.000 1.154 278 W HN 0.146 nan 8.180 nan 0.000 0.486 279 Q N 0.161 120.233 119.800 0.454 0.000 2.084 279 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 279 Q C 1.957 177.998 176.000 0.069 0.000 0.978 279 Q CA 1.656 57.596 55.803 0.228 0.000 0.844 279 Q CB -0.777 28.056 28.738 0.159 0.000 0.898 279 Q HN 0.420 nan 8.270 nan 0.000 0.426 280 E N 0.056 120.223 120.200 -0.054 0.000 2.118 280 E HA -0.110 4.239 4.350 -0.000 0.000 0.195 280 E C 1.981 178.588 176.600 0.012 0.000 0.992 280 E CA 1.236 57.586 56.400 -0.084 0.000 0.804 280 E CB -0.115 29.484 29.700 -0.169 0.000 0.741 280 E HN 0.373 nan 8.360 nan 0.000 0.458 281 T N 0.588 115.177 114.554 0.057 0.000 2.777 281 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 281 T C 1.687 176.260 174.700 -0.212 0.000 1.040 281 T CA 0.829 62.919 62.100 -0.017 0.000 1.141 281 T CB -0.363 68.584 68.868 0.132 0.000 0.868 281 T HN 0.093 nan 8.240 nan 0.000 0.444 282 F N 1.406 121.230 119.950 -0.210 0.000 2.171 282 F HA 0.011 4.538 4.527 -0.001 0.000 0.300 282 F C 2.630 178.332 175.800 -0.163 0.000 1.090 282 F CA 0.956 58.813 58.000 -0.237 0.000 1.293 282 F CB -0.202 38.611 39.000 -0.311 0.000 1.013 282 F HN -0.048 nan 8.300 nan 0.000 0.486 283 R N -1.168 119.366 120.500 0.056 0.000 2.120 283 R HA -0.214 4.125 4.340 -0.000 0.000 0.234 283 R C 1.986 178.259 176.300 -0.045 0.000 1.123 283 R CA 1.574 57.681 56.100 0.011 0.000 0.975 283 R CB -0.593 29.714 30.300 0.012 0.000 0.866 283 R HN 0.333 nan 8.270 nan 0.000 0.446 284 H N 0.685 119.646 119.070 -0.182 0.000 2.326 284 H HA -0.005 4.550 4.556 -0.001 0.000 0.301 284 H C 1.915 177.013 175.328 -0.382 0.000 1.081 284 H CA 1.495 57.369 56.048 -0.291 0.000 1.334 284 H CB -0.112 29.409 29.762 -0.403 0.000 1.385 284 H HN 0.032 nan 8.280 nan 0.000 0.504 285 L N -0.346 120.594 121.223 -0.471 0.000 2.046 285 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 285 L C 2.443 179.165 176.870 -0.248 0.000 1.077 285 L CA 1.230 55.817 54.840 -0.421 0.000 0.747 285 L CB -0.390 41.475 42.059 -0.325 0.000 0.896 285 L HN 0.328 nan 8.230 nan 0.000 0.432 286 I N -0.599 119.885 120.570 -0.143 0.000 2.179 286 I HA -0.312 3.857 4.170 -0.000 0.000 0.242 286 I C 2.840 178.871 176.117 -0.143 0.000 1.088 286 I CA 1.256 62.508 61.300 -0.079 0.000 1.357 286 I CB -0.282 37.709 38.000 -0.014 0.000 1.051 286 I HN 0.190 nan 8.210 nan 0.000 0.409 287 R N 0.549 120.931 120.500 -0.198 0.000 2.091 287 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 287 R C 2.336 178.490 176.300 -0.243 0.000 1.136 287 R CA 1.436 57.413 56.100 -0.204 0.000 0.959 287 R CB -0.283 29.891 30.300 -0.209 0.000 0.856 287 R HN 0.344 nan 8.270 nan 0.000 0.437 288 L N -0.160 120.850 121.223 -0.355 0.000 2.083 288 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 288 L C 2.314 179.052 176.870 -0.220 0.000 1.083 288 L CA 0.978 55.642 54.840 -0.295 0.000 0.752 288 L CB -0.342 41.509 42.059 -0.346 0.000 0.899 288 L HN 0.077 nan 8.230 nan 0.000 0.433 289 V N -0.340 119.434 119.914 -0.233 0.000 2.307 289 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 289 V C 2.332 178.316 176.094 -0.183 0.000 1.045 289 V CA 1.690 63.833 62.300 -0.261 0.000 1.024 289 V CB -0.447 31.196 31.823 -0.300 0.000 0.651 289 V HN 0.428 nan 8.190 nan 0.000 0.449 290 E N 0.568 120.684 120.200 -0.140 0.000 2.085 290 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 290 E C 1.702 178.248 176.600 -0.091 0.000 0.994 290 E CA 1.441 57.782 56.400 -0.099 0.000 0.801 290 E CB -0.193 29.459 29.700 -0.079 0.000 0.743 290 E HN 0.548 nan 8.360 nan 0.000 0.453 291 N N 0.703 119.342 118.700 -0.102 0.000 2.461 291 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 291 N C -0.514 174.949 175.510 -0.079 0.000 1.134 291 N CA 0.419 53.420 53.050 -0.080 0.000 0.878 291 N CB 0.255 38.695 38.487 -0.078 0.000 0.972 291 N HN 0.186 nan 8.380 nan 0.000 0.456 292 E N -0.919 119.221 120.200 -0.100 0.000 2.971 292 E HA -0.305 4.045 4.350 -0.000 0.000 0.278 292 E C 0.405 176.953 176.600 -0.085 0.000 1.009 292 E CA 0.389 56.730 56.400 -0.097 0.000 0.862 292 E CB -1.342 28.316 29.700 -0.070 0.000 1.436 292 E HN 0.523 nan 8.360 nan 0.000 0.434 293 Q N -0.494 119.251 119.800 -0.091 0.000 2.269 293 Q HA 0.100 4.440 4.340 -0.000 0.000 0.201 293 Q C 0.302 176.262 176.000 -0.066 0.000 0.946 293 Q CA 0.566 56.330 55.803 -0.065 0.000 0.877 293 Q CB 0.357 29.061 28.738 -0.056 0.000 0.963 293 Q HN 0.139 nan 8.270 nan 0.000 0.472 294 L N 0.750 121.902 121.223 -0.119 0.000 2.356 294 L HA 0.408 4.748 4.340 -0.000 0.000 0.277 294 L C -1.203 175.503 176.870 -0.273 0.000 0.996 294 L CA -0.250 54.511 54.840 -0.131 0.000 0.822 294 L CB 1.638 43.622 42.059 -0.124 0.000 1.256 294 L HN -0.116 nan 8.230 nan 0.000 0.413 295 R N 3.645 124.034 120.500 -0.186 0.000 2.750 295 R HA 0.642 4.982 4.340 -0.000 0.000 0.281 295 R C -1.211 175.074 176.300 -0.025 0.000 0.972 295 R CA -0.692 55.268 56.100 -0.233 0.000 0.912 295 R CB 1.913 32.167 30.300 -0.077 0.000 1.187 295 R HN 0.290 nan 8.270 nan 0.000 0.464 296 F N 0.958 120.942 119.950 0.057 0.000 2.452 296 F HA 0.489 5.016 4.527 0.000 0.000 0.353 296 F C 1.167 177.013 175.800 0.076 0.000 1.089 296 F CA -1.486 56.556 58.000 0.069 0.000 1.080 296 F CB 0.439 39.497 39.000 0.097 0.000 1.399 296 F HN 0.161 nan 8.300 nan 0.000 0.492 297 M N 1.703 121.481 119.600 0.297 0.000 2.249 297 M HA 0.117 4.597 4.480 -0.000 0.000 0.340 297 M C 0.230 176.658 176.300 0.213 0.000 1.166 297 M CA -0.080 55.321 55.300 0.169 0.000 1.115 297 M CB 0.324 32.985 32.600 0.101 0.000 1.606 297 M HN 0.496 nan 8.290 nan 0.000 0.448 298 K N 1.209 121.700 120.400 0.152 0.000 2.230 298 K HA 0.349 4.669 4.320 -0.000 0.000 0.253 298 K C -0.741 175.978 176.600 0.197 0.000 1.008 298 K CA -0.756 55.612 56.287 0.134 0.000 0.910 298 K CB 0.236 32.783 32.500 0.078 0.000 0.994 298 K HN 0.391 nan 8.250 nan 0.000 0.495 299 V N 3.155 123.155 119.914 0.144 0.000 2.479 299 V HA -0.074 4.046 4.120 -0.000 0.000 0.281 299 V C 1.738 177.935 176.094 0.172 0.000 1.031 299 V CA -0.178 62.254 62.300 0.220 0.000 1.038 299 V CB 0.270 32.033 31.823 -0.101 0.000 0.981 299 V HN 0.856 nan 8.190 nan 0.000 0.478 300 H N 4.000 123.164 119.070 0.157 0.000 2.284 300 H HA 0.022 4.578 4.556 0.000 0.000 0.304 300 H C 0.820 176.200 175.328 0.086 0.000 1.069 300 H CA 1.452 57.558 56.048 0.096 0.000 1.327 300 H CB 0.840 30.654 29.762 0.086 0.000 1.387 300 H HN 0.767 nan 8.280 nan 0.000 0.498 301 S N -0.786 115.107 115.700 0.321 0.000 2.595 301 S HA 0.388 4.857 4.470 -0.000 0.000 0.270 301 S C -0.867 173.883 174.600 0.250 0.000 1.145 301 S CA -0.418 57.894 58.200 0.187 0.000 0.825 301 S CB 2.203 65.560 63.200 0.262 0.000 1.107 301 S HN 0.492 nan 8.310 nan 0.000 0.461 302 T N -0.707 113.851 114.554 0.007 0.000 2.893 302 T HA 0.777 5.127 4.350 -0.000 0.000 0.293 302 T C -1.663 172.898 174.700 -0.231 0.000 1.027 302 T CA -0.547 61.612 62.100 0.099 0.000 0.988 302 T CB 1.018 69.974 68.868 0.146 0.000 1.043 302 T HN 0.682 nan 8.240 nan 0.000 0.461 303 Y N -0.025 120.339 120.300 0.107 0.000 2.504 303 Y HA 0.441 4.991 4.550 0.001 0.000 0.344 303 Y C 0.433 176.344 175.900 0.018 0.000 1.023 303 Y CA -1.160 56.965 58.100 0.042 0.000 1.020 303 Y CB 1.919 40.377 38.460 -0.003 0.000 1.282 303 Y HN 0.701 nan 8.280 nan 0.000 0.454 304 E N 2.017 122.308 120.200 0.151 0.000 2.418 304 E HA -0.026 4.324 4.350 -0.000 0.000 0.261 304 E C 0.555 177.178 176.600 0.038 0.000 1.070 304 E CA -0.174 56.271 56.400 0.076 0.000 0.931 304 E CB 0.971 30.708 29.700 0.062 0.000 0.954 304 E HN 0.588 nan 8.360 nan 0.000 0.439 305 L N 3.154 124.362 121.223 -0.024 0.000 2.051 305 L HA -0.288 4.052 4.340 -0.000 0.000 0.214 305 L C 2.111 178.956 176.870 -0.043 0.000 1.076 305 L CA 2.512 57.312 54.840 -0.067 0.000 0.758 305 L CB -0.770 41.242 42.059 -0.078 0.000 0.890 305 L HN 0.760 nan 8.230 nan 0.000 0.433 306 A N -1.630 121.182 122.820 -0.013 0.000 2.024 306 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 306 A C 1.595 179.185 177.584 0.011 0.000 1.164 306 A CA 1.776 53.813 52.037 0.001 0.000 0.643 306 A CB -0.573 18.442 19.000 0.025 0.000 0.806 306 A HN 0.544 nan 8.150 nan 0.000 0.451 307 D N -0.344 120.072 120.400 0.027 0.000 2.460 307 D HA 0.121 4.760 4.640 -0.000 0.000 0.229 307 D C 1.421 177.677 176.300 -0.073 0.000 1.170 307 D CA 0.067 54.086 54.000 0.032 0.000 0.827 307 D CB 0.552 41.451 40.800 0.164 0.000 0.973 307 D HN 0.189 nan 8.370 nan 0.000 0.496 308 V N 0.875 120.733 119.914 -0.094 0.000 2.392 308 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 308 V C 2.084 178.077 176.094 -0.169 0.000 1.059 308 V CA 1.836 64.030 62.300 -0.176 0.000 1.051 308 V CB -0.081 31.669 31.823 -0.122 0.000 0.658 308 V HN 0.121 nan 8.190 nan 0.000 0.455 309 K N 0.003 120.347 120.400 -0.093 0.000 2.063 309 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 309 K C 2.289 178.806 176.600 -0.139 0.000 1.048 309 K CA 1.528 57.768 56.287 -0.079 0.000 0.928 309 K CB -0.484 31.998 32.500 -0.031 0.000 0.713 309 K HN 0.594 nan 8.250 nan 0.000 0.442 310 A N 1.501 124.213 122.820 -0.179 0.000 1.902 310 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 310 A C 2.375 179.672 177.584 -0.478 0.000 1.181 310 A CA 1.824 53.719 52.037 -0.237 0.000 0.623 310 A CB -0.665 18.247 19.000 -0.146 0.000 0.818 310 A HN 0.340 nan 8.150 nan 0.000 0.443 311 A N -0.585 121.784 122.820 -0.752 0.000 1.902 311 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 311 A C 2.225 179.570 177.584 -0.399 0.000 1.181 311 A CA 1.819 53.325 52.037 -0.884 0.000 0.623 311 A CB -0.930 17.608 19.000 -0.769 0.000 0.818 311 A HN 0.393 nan 8.150 nan 0.000 0.443 312 V N 0.536 120.290 119.914 -0.267 0.000 2.427 312 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 312 V C 2.309 178.336 176.094 -0.112 0.000 1.051 312 V CA 2.448 64.668 62.300 -0.134 0.000 1.048 312 V CB -0.835 30.961 31.823 -0.044 0.000 0.666 312 V HN 0.772 nan 8.190 nan 0.000 0.456 313 D N 0.001 120.329 120.400 -0.120 0.000 2.123 313 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 313 D C 1.977 178.231 176.300 -0.077 0.000 0.992 313 D CA 1.558 55.509 54.000 -0.081 0.000 0.833 313 D CB -0.044 40.715 40.800 -0.068 0.000 0.954 313 D HN 0.224 nan 8.370 nan 0.000 0.455 314 V N -0.192 119.659 119.914 -0.106 0.000 2.295 314 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 314 V C 2.607 178.631 176.094 -0.116 0.000 1.049 314 V CA 1.404 63.657 62.300 -0.078 0.000 1.024 314 V CB -0.428 31.372 31.823 -0.037 0.000 0.648 314 V HN 0.189 nan 8.190 nan 0.000 0.447 315 V N -0.243 119.592 119.914 -0.131 0.000 2.407 315 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 315 V C 2.342 178.391 176.094 -0.076 0.000 1.055 315 V CA 1.956 64.185 62.300 -0.118 0.000 1.049 315 V CB -0.716 31.051 31.823 -0.094 0.000 0.662 315 V HN 0.618 nan 8.190 nan 0.000 0.455 316 Q N -0.282 119.483 119.800 -0.059 0.000 2.432 316 Q HA 0.067 4.406 4.340 -0.000 0.000 0.205 316 Q C 1.244 177.226 176.000 -0.031 0.000 0.945 316 Q CA 0.229 56.008 55.803 -0.039 0.000 0.924 316 Q CB 0.149 28.867 28.738 -0.034 0.000 1.016 316 Q HN 0.554 nan 8.270 nan 0.000 0.503 317 S N -0.022 115.657 115.700 -0.035 0.000 2.549 317 S HA 0.241 4.711 4.470 -0.000 0.000 0.283 317 S C 1.046 175.641 174.600 -0.009 0.000 1.320 317 S CA 0.072 58.262 58.200 -0.018 0.000 1.058 317 S CB 1.241 64.435 63.200 -0.011 0.000 0.882 317 S HN 0.332 nan 8.310 nan 0.000 0.498 318 A N 4.121 126.941 122.820 0.001 0.000 2.014 318 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 318 A C 1.782 179.375 177.584 0.016 0.000 1.163 318 A CA 1.161 53.203 52.037 0.008 0.000 0.652 318 A CB -0.522 18.483 19.000 0.008 0.000 0.808 318 A HN 0.819 nan 8.150 nan 0.000 0.449 319 E N -0.036 120.175 120.200 0.019 0.000 2.481 319 E HA 0.054 4.403 4.350 -0.000 0.000 0.195 319 E C 0.684 177.309 176.600 0.041 0.000 1.047 319 E CA 0.066 56.483 56.400 0.029 0.000 0.867 319 E CB -0.177 29.541 29.700 0.030 0.000 0.858 319 E HN 0.548 nan 8.360 nan 0.000 0.513 320 K N 1.679 122.095 120.400 0.028 0.000 2.504 320 K HA -0.054 4.266 4.320 -0.000 0.000 0.278 320 K C 0.213 176.853 176.600 0.067 0.000 1.025 320 K CA 0.377 56.678 56.287 0.023 0.000 1.093 320 K CB 0.319 32.783 32.500 -0.061 0.000 0.873 320 K HN 0.106 nan 8.250 nan 0.000 0.483 321 T N 0.939 115.593 114.554 0.166 0.000 2.771 321 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 321 T C 0.409 175.238 174.700 0.215 0.000 1.005 321 T CA -0.658 61.547 62.100 0.177 0.000 0.944 321 T CB 0.538 69.507 68.868 0.167 0.000 1.147 321 T HN 0.587 nan 8.240 nan 0.000 0.534 322 K N -0.802 119.707 120.400 0.181 0.000 2.202 322 K HA 0.637 4.957 4.320 -0.000 0.000 0.264 322 K C 0.800 177.530 176.600 0.217 0.000 1.010 322 K CA -0.175 56.212 56.287 0.166 0.000 0.940 322 K CB -0.426 32.142 32.500 0.114 0.000 0.983 322 K HN 2.066 nan 8.250 nan 0.000 0.475 323 G N -0.110 108.776 108.800 0.144 0.000 2.497 323 G HA2 0.182 4.141 3.960 -0.000 0.000 0.686 323 G HA3 0.182 4.141 3.960 -0.000 0.000 0.686 323 G C -1.078 173.881 174.900 0.099 0.000 1.288 323 G CA -0.265 44.927 45.100 0.152 0.000 0.899 323 G HN 0.910 nan 8.290 nan 0.000 0.608 324 K N -0.349 120.111 120.400 0.100 0.000 2.201 324 K HA 0.667 4.987 4.320 -0.000 0.000 0.278 324 K C 0.268 176.791 176.600 -0.128 0.000 1.027 324 K CA -0.471 55.748 56.287 -0.113 0.000 0.909 324 K CB 1.442 33.802 32.500 -0.234 0.000 1.062 324 K HN 0.706 nan 8.250 nan 0.000 0.465 325 V N 5.639 125.414 119.914 -0.231 0.000 2.509 325 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 325 V C -0.439 175.500 176.094 -0.259 0.000 1.047 325 V CA -0.382 61.890 62.300 -0.047 0.000 0.952 325 V CB 0.405 32.212 31.823 -0.027 0.000 0.988 325 V HN 0.578 nan 8.190 nan 0.000 0.469 326 F N 3.518 123.587 119.950 0.197 0.000 2.561 326 F HA 0.645 5.172 4.527 0.001 0.000 0.321 326 F C -0.151 175.701 175.800 0.087 0.000 1.065 326 F CA -0.842 57.247 58.000 0.149 0.000 0.934 326 F CB 1.755 40.941 39.000 0.310 0.000 1.215 326 F HN 0.168 nan 8.300 nan 0.000 0.471 327 L N 2.170 123.463 121.223 0.117 0.000 2.287 327 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 327 L C -0.138 176.726 176.870 -0.011 0.000 1.022 327 L CA -0.468 54.353 54.840 -0.032 0.000 0.814 327 L CB 1.483 43.340 42.059 -0.336 0.000 1.217 327 L HN 0.747 nan 8.230 nan 0.000 0.420 328 T N -1.472 113.091 114.554 0.015 0.000 2.932 328 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 328 T C 0.127 174.745 174.700 -0.136 0.000 1.039 328 T CA -0.718 61.332 62.100 -0.083 0.000 1.024 328 T CB 1.941 70.874 68.868 0.107 0.000 1.090 328 T HN 0.324 nan 8.240 nan 0.000 0.496 329 S N 0.888 116.400 115.700 -0.313 0.000 2.825 329 S HA 0.314 4.784 4.470 -0.000 0.000 0.242 329 S C -0.719 173.754 174.600 -0.211 0.000 0.980 329 S CA -0.674 57.396 58.200 -0.217 0.000 1.107 329 S CB -0.475 62.586 63.200 -0.232 0.000 1.172 329 S HN 0.674 nan 8.310 nan 0.000 0.483 330 Y N 0.000 120.282 120.300 -0.031 0.000 2.660 330 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 330 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 330 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 330 Y HN 0.000 nan 8.280 nan 0.000 0.758