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 1u32_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLNIDSIIQR LLEVRGSKPG KNVQLQENEI RGLCLKSREI FLSQPILLEL DATA SEQUENCE EAPLKICGDI HGQYYDLLRL FEYGGFPPES NYLFLGDYVD RGKQSLETIC DATA SEQUENCE LLLAYKIKYP ENFFLLRGNH ECASINRIYG FYDECKRRYN IKLWKTFTDC DATA SEQUENCE FNCLPIAAIV DEKIFCCHGG LSPDLQSMEQ IRRIMRPTDV PDQGLLCDLL DATA SEQUENCE WSDPDKDVLG WGENDRGVSF TFGAEVVAKF LHKHDLDLIC RAHQVVEDGY DATA SEQUENCE EFFAKRQLVT LFSAPNYLDV YNNAGAMMSV DETLMCSFQI LKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.563 176.600 -0.061 0.000 0.988 6 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 6 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 7 L N 3.718 124.897 121.223 -0.073 0.000 2.477 7 L HA 0.182 4.522 4.340 -0.001 0.000 0.272 7 L C -0.058 176.761 176.870 -0.085 0.000 1.157 7 L CA 0.375 55.164 54.840 -0.083 0.000 0.889 7 L CB 0.251 42.251 42.059 -0.099 0.000 1.158 7 L HN 0.101 nan 8.230 nan 0.000 0.473 8 N N 6.080 124.732 118.700 -0.079 0.000 2.807 8 N HA 0.022 4.762 4.740 -0.001 0.000 0.259 8 N C 1.097 176.549 175.510 -0.097 0.000 1.149 8 N CA -0.189 52.814 53.050 -0.079 0.000 1.042 8 N CB 0.212 38.662 38.487 -0.063 0.000 1.367 8 N HN 0.615 nan 8.380 nan 0.000 0.516 9 I N 1.016 121.516 120.570 -0.117 0.000 2.208 9 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 9 I C 1.375 177.404 176.117 -0.147 0.000 1.097 9 I CA 1.172 62.382 61.300 -0.150 0.000 1.363 9 I CB -0.494 37.397 38.000 -0.182 0.000 1.051 9 I HN 0.391 nan 8.210 nan 0.000 0.413 10 D N 0.119 120.447 120.400 -0.120 0.000 2.144 10 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 10 D C 2.309 178.557 176.300 -0.085 0.000 0.984 10 D CA 1.460 55.400 54.000 -0.099 0.000 0.834 10 D CB -0.013 40.743 40.800 -0.073 0.000 0.955 10 D HN 0.247 nan 8.370 nan 0.000 0.465 11 S N -0.016 115.638 115.700 -0.077 0.000 2.387 11 S HA -0.044 4.426 4.470 -0.001 0.000 0.226 11 S C 2.151 176.709 174.600 -0.070 0.000 1.026 11 S CA 0.252 58.414 58.200 -0.062 0.000 0.972 11 S CB -0.103 63.066 63.200 -0.052 0.000 0.814 11 S HN 0.138 nan 8.310 nan 0.000 0.477 12 I N 1.706 122.222 120.570 -0.089 0.000 2.179 12 I HA -0.165 4.005 4.170 -0.001 0.000 0.242 12 I C 2.154 178.201 176.117 -0.118 0.000 1.088 12 I CA 0.930 62.171 61.300 -0.097 0.000 1.357 12 I CB -0.346 37.583 38.000 -0.118 0.000 1.051 12 I HN 0.328 nan 8.210 nan 0.000 0.409 13 I N 0.386 120.860 120.570 -0.161 0.000 2.127 13 I HA -0.307 3.863 4.170 -0.001 0.000 0.241 13 I C 2.619 178.667 176.117 -0.115 0.000 1.075 13 I CA 1.580 62.758 61.300 -0.203 0.000 1.334 13 I CB -1.435 36.427 38.000 -0.230 0.000 1.040 13 I HN 0.425 nan 8.210 nan 0.000 0.405 14 Q N 1.490 121.240 119.800 -0.084 0.000 2.045 14 Q HA -0.243 4.097 4.340 -0.001 0.000 0.206 14 Q C 2.396 178.376 176.000 -0.033 0.000 0.991 14 Q CA 1.940 57.710 55.803 -0.054 0.000 0.851 14 Q CB -0.196 28.514 28.738 -0.046 0.000 0.911 14 Q HN 0.452 nan 8.270 nan 0.000 0.418 15 R N -0.362 120.120 120.500 -0.030 0.000 2.092 15 R HA -0.041 4.299 4.340 -0.001 0.000 0.231 15 R C 2.601 178.910 176.300 0.014 0.000 1.119 15 R CA 1.067 57.163 56.100 -0.007 0.000 0.970 15 R CB -0.215 30.080 30.300 -0.009 0.000 0.864 15 R HN 0.271 nan 8.270 nan 0.000 0.440 16 L N 0.400 121.623 121.223 -0.001 0.000 2.083 16 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 16 L C 2.078 179.028 176.870 0.134 0.000 1.083 16 L CA 1.144 56.017 54.840 0.055 0.000 0.752 16 L CB -0.196 41.870 42.059 0.010 0.000 0.899 16 L HN 0.230 nan 8.230 nan 0.000 0.433 17 L N -0.759 120.497 121.223 0.055 0.000 2.492 17 L HA -0.096 4.244 4.340 -0.001 0.000 0.223 17 L C 2.320 179.202 176.870 0.022 0.000 1.132 17 L CA 0.337 55.202 54.840 0.041 0.000 0.850 17 L CB -0.388 41.651 42.059 -0.033 0.000 0.966 17 L HN 0.326 nan 8.230 nan 0.000 0.454 18 E N 1.000 121.217 120.200 0.029 0.000 2.267 18 E HA -0.199 4.151 4.350 -0.001 0.000 0.197 18 E C 1.814 178.453 176.600 0.065 0.000 0.998 18 E CA 1.516 57.935 56.400 0.032 0.000 0.830 18 E CB 0.190 29.909 29.700 0.031 0.000 0.751 18 E HN 0.463 nan 8.360 nan 0.000 0.491 19 V N -0.093 119.880 119.914 0.098 0.000 3.623 19 V HA 0.075 4.194 4.120 -0.001 0.000 0.271 19 V C 0.771 176.949 176.094 0.140 0.000 1.248 19 V CA 0.238 62.629 62.300 0.151 0.000 1.156 19 V CB -0.990 30.972 31.823 0.232 0.000 0.870 19 V HN 0.157 nan 8.190 nan 0.000 0.453 20 R N 1.020 121.559 120.500 0.066 0.000 2.351 20 R HA 0.567 4.907 4.340 -0.001 0.000 0.318 20 R C 0.950 177.321 176.300 0.118 0.000 1.055 20 R CA 0.581 56.726 56.100 0.074 0.000 0.968 20 R CB 0.157 30.498 30.300 0.067 0.000 0.974 20 R HN 0.586 nan 8.270 nan 0.000 0.439 21 G N 1.906 110.811 108.800 0.176 0.000 2.231 21 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.206 21 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.206 21 G C 0.003 174.992 174.900 0.149 0.000 0.996 21 G CA -0.015 45.169 45.100 0.141 0.000 0.645 21 G HN 0.612 nan 8.290 nan 0.000 0.498 22 S N 0.099 115.925 115.700 0.209 0.000 2.655 22 S HA 0.503 4.973 4.470 -0.001 0.000 0.265 22 S C 0.493 175.180 174.600 0.146 0.000 1.240 22 S CA -0.227 58.082 58.200 0.181 0.000 0.986 22 S CB 1.243 64.576 63.200 0.223 0.000 0.985 22 S HN 0.521 nan 8.310 nan 0.000 0.562 23 K N 1.850 122.284 120.400 0.056 0.000 2.436 23 K HA 0.108 4.428 4.320 -0.001 0.000 0.282 23 K C -2.580 173.870 176.600 -0.250 0.000 1.044 23 K CA -1.391 54.868 56.287 -0.047 0.000 1.028 23 K CB -0.058 32.424 32.500 -0.030 0.000 0.919 23 K HN 0.137 nan 8.250 nan 0.000 0.474 24 P HA -0.080 nan 4.420 nan 0.000 0.261 24 P C 0.262 177.155 177.300 -0.679 0.000 1.173 24 P CA 1.107 63.588 63.100 -1.032 0.000 0.760 24 P CB 0.597 32.005 31.700 -0.486 0.000 0.783 25 G N 2.084 110.418 108.800 -0.776 0.000 2.218 25 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 25 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 25 G C 0.259 175.196 174.900 0.062 0.000 0.994 25 G CA -0.252 44.770 45.100 -0.131 0.000 0.637 25 G HN 0.648 nan 8.290 nan 0.000 0.505 26 K N 1.330 121.785 120.400 0.091 0.000 2.412 26 K HA 0.268 4.588 4.320 -0.001 0.000 0.284 26 K C 0.113 176.885 176.600 0.286 0.000 1.046 26 K CA -0.310 56.096 56.287 0.198 0.000 0.999 26 K CB 0.052 32.683 32.500 0.219 0.000 0.941 26 K HN 0.240 nan 8.250 nan 0.000 0.474 27 N N 1.915 120.717 118.700 0.171 0.000 2.503 27 N HA 0.158 4.897 4.740 -0.001 0.000 0.267 27 N C -1.184 174.390 175.510 0.106 0.000 1.214 27 N CA -0.362 52.767 53.050 0.133 0.000 0.959 27 N CB 1.359 39.896 38.487 0.083 0.000 1.142 27 N HN 0.193 nan 8.380 nan 0.000 0.455 28 V N 1.732 121.683 119.914 0.063 0.000 2.376 28 V HA 0.214 4.333 4.120 -0.001 0.000 0.287 28 V C -0.345 175.782 176.094 0.055 0.000 1.015 28 V CA -0.654 61.673 62.300 0.045 0.000 0.834 28 V CB 1.241 33.068 31.823 0.007 0.000 1.001 28 V HN 0.532 nan 8.190 nan 0.000 0.428 29 Q N 4.963 124.802 119.800 0.065 0.000 2.509 29 Q HA 0.510 4.849 4.340 -0.001 0.000 0.230 29 Q C -0.678 175.396 176.000 0.124 0.000 1.089 29 Q CA -0.002 55.861 55.803 0.100 0.000 0.901 29 Q CB 0.616 29.366 28.738 0.020 0.000 1.208 29 Q HN 0.722 nan 8.270 nan 0.000 0.529 30 L N 1.768 123.093 121.223 0.170 0.000 2.472 30 L HA 0.192 4.532 4.340 -0.001 0.000 0.260 30 L C 0.710 177.689 176.870 0.181 0.000 1.209 30 L CA -0.403 54.505 54.840 0.113 0.000 0.817 30 L CB 0.487 42.574 42.059 0.047 0.000 1.106 30 L HN 0.547 nan 8.230 nan 0.000 0.479 31 Q N 0.367 120.225 119.800 0.096 0.000 2.354 31 Q HA -0.005 4.335 4.340 -0.001 0.000 0.244 31 Q C 0.786 176.844 176.000 0.097 0.000 0.969 31 Q CA -0.133 55.733 55.803 0.105 0.000 0.885 31 Q CB 1.122 29.883 28.738 0.037 0.000 1.241 31 Q HN 0.537 nan 8.270 nan 0.000 0.461 32 E N 1.901 122.181 120.200 0.133 0.000 2.085 32 E HA -0.306 4.043 4.350 -0.001 0.000 0.194 32 E C 1.474 178.037 176.600 -0.060 0.000 0.994 32 E CA 1.665 58.092 56.400 0.045 0.000 0.801 32 E CB 0.049 29.805 29.700 0.094 0.000 0.743 32 E HN 0.736 nan 8.360 nan 0.000 0.453 33 N N 0.768 119.445 118.700 -0.039 0.000 2.223 33 N HA -0.225 4.514 4.740 -0.001 0.000 0.185 33 N C 1.324 176.779 175.510 -0.091 0.000 1.016 33 N CA 1.639 54.649 53.050 -0.066 0.000 0.863 33 N CB -0.400 38.059 38.487 -0.046 0.000 0.983 33 N HN 0.379 nan 8.380 nan 0.000 0.429 34 E N 0.596 120.749 120.200 -0.079 0.000 2.047 34 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 34 E C 2.192 178.710 176.600 -0.137 0.000 0.987 34 E CA 0.898 57.242 56.400 -0.093 0.000 0.799 34 E CB -0.058 29.603 29.700 -0.066 0.000 0.752 34 E HN 0.384 nan 8.360 nan 0.000 0.449 35 I N 0.933 121.401 120.570 -0.170 0.000 2.226 35 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 35 I C 2.765 178.679 176.117 -0.338 0.000 1.100 35 I CA 1.017 62.166 61.300 -0.252 0.000 1.374 35 I CB -0.269 37.523 38.000 -0.347 0.000 1.057 35 I HN 0.036 nan 8.210 nan 0.000 0.413 36 R N 1.206 121.527 120.500 -0.299 0.000 2.096 36 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 36 R C 2.317 178.478 176.300 -0.231 0.000 1.127 36 R CA 1.579 57.502 56.100 -0.295 0.000 0.968 36 R CB -0.444 29.729 30.300 -0.212 0.000 0.861 36 R HN 0.404 nan 8.270 nan 0.000 0.440 37 G N 1.000 109.691 108.800 -0.181 0.000 2.418 37 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 37 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 37 G C 1.449 176.251 174.900 -0.163 0.000 1.158 37 G CA 0.615 45.624 45.100 -0.151 0.000 0.771 37 G HN 0.230 nan 8.290 nan 0.000 0.545 38 L N 0.063 121.182 121.223 -0.173 0.000 2.042 38 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 38 L C 3.090 179.862 176.870 -0.162 0.000 1.076 38 L CA 1.001 55.745 54.840 -0.160 0.000 0.749 38 L CB -0.614 41.365 42.059 -0.134 0.000 0.893 38 L HN 0.269 nan 8.230 nan 0.000 0.432 39 C N -0.229 118.939 119.300 -0.220 0.000 2.436 39 C HA -0.144 4.316 4.460 -0.001 0.000 0.277 39 C C 2.743 177.644 174.990 -0.149 0.000 1.241 39 C CA 0.499 59.391 59.018 -0.211 0.000 1.721 39 C CB -0.795 26.709 27.740 -0.393 0.000 2.043 39 C HN 0.426 nan 8.230 nan 0.000 0.472 40 L N 0.650 121.776 121.223 -0.160 0.000 2.083 40 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 40 L C 2.580 179.379 176.870 -0.118 0.000 1.083 40 L CA 1.412 56.180 54.840 -0.121 0.000 0.752 40 L CB -0.701 41.287 42.059 -0.117 0.000 0.899 40 L HN 0.273 nan 8.230 nan 0.000 0.433 41 K N 0.706 121.021 120.400 -0.141 0.000 2.062 41 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 41 K C 2.335 178.804 176.600 -0.218 0.000 1.051 41 K CA 1.673 57.867 56.287 -0.155 0.000 0.941 41 K CB -0.265 32.142 32.500 -0.155 0.000 0.719 41 K HN 0.313 nan 8.250 nan 0.000 0.440 42 S N 0.292 115.828 115.700 -0.273 0.000 2.382 42 S HA -0.190 4.280 4.470 -0.001 0.000 0.228 42 S C 2.163 176.388 174.600 -0.625 0.000 1.027 42 S CA 1.081 58.955 58.200 -0.543 0.000 0.991 42 S CB -0.458 62.454 63.200 -0.480 0.000 0.823 42 S HN 0.384 nan 8.310 nan 0.000 0.469 43 R N 1.584 121.980 120.500 -0.174 0.000 2.096 43 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 43 R C 2.526 178.838 176.300 0.021 0.000 1.139 43 R CA 1.883 58.030 56.100 0.078 0.000 0.952 43 R CB -0.478 29.859 30.300 0.061 0.000 0.854 43 R HN 0.738 nan 8.270 nan 0.000 0.436 44 E N 0.338 120.501 120.200 -0.062 0.000 2.085 44 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 44 E C 1.998 178.570 176.600 -0.046 0.000 0.994 44 E CA 1.679 58.053 56.400 -0.042 0.000 0.801 44 E CB -0.126 29.535 29.700 -0.065 0.000 0.743 44 E HN 0.492 nan 8.360 nan 0.000 0.453 45 I N 0.207 120.689 120.570 -0.147 0.000 2.202 45 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 45 I C 2.102 178.218 176.117 -0.002 0.000 1.091 45 I CA 0.730 61.950 61.300 -0.133 0.000 1.368 45 I CB -0.373 37.468 38.000 -0.266 0.000 1.058 45 I HN 0.103 nan 8.210 nan 0.000 0.410 46 F N 1.117 121.101 119.950 0.057 0.000 2.091 46 F HA -0.221 4.305 4.527 -0.000 0.000 0.299 46 F C 2.359 178.203 175.800 0.073 0.000 1.103 46 F CA 1.409 59.458 58.000 0.081 0.000 1.228 46 F CB -1.179 37.873 39.000 0.086 0.000 0.984 46 F HN -0.026 nan 8.300 nan 0.000 0.477 47 L N -0.288 121.081 121.223 0.243 0.000 2.201 47 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 47 L C 2.424 179.361 176.870 0.112 0.000 1.105 47 L CA 1.376 56.307 54.840 0.151 0.000 0.775 47 L CB -0.777 41.347 42.059 0.107 0.000 0.913 47 L HN 0.249 nan 8.230 nan 0.000 0.440 48 S N -1.688 114.071 115.700 0.099 0.000 2.489 48 S HA -0.015 4.454 4.470 -0.001 0.000 0.228 48 S C 0.848 175.508 174.600 0.100 0.000 0.995 48 S CA -0.012 58.234 58.200 0.077 0.000 0.934 48 S CB -0.020 63.208 63.200 0.048 0.000 0.771 48 S HN 0.436 nan 8.310 nan 0.000 0.522 49 Q N 1.301 121.187 119.800 0.143 0.000 2.241 49 Q HA 0.537 4.877 4.340 -0.001 0.000 0.262 49 Q C -2.831 173.257 176.000 0.146 0.000 1.014 49 Q CA -2.706 53.195 55.803 0.164 0.000 0.885 49 Q CB 0.667 29.552 28.738 0.244 0.000 1.311 49 Q HN 0.152 nan 8.270 nan 0.000 0.461 50 P HA -0.007 nan 4.420 nan 0.000 0.270 50 P C -0.010 177.344 177.300 0.091 0.000 1.223 50 P CA 0.198 63.351 63.100 0.089 0.000 0.785 50 P CB 0.595 32.333 31.700 0.064 0.000 0.923 51 I N 0.991 121.603 120.570 0.069 0.000 3.059 51 I HA 0.009 4.179 4.170 -0.001 0.000 0.270 51 I C 0.280 176.417 176.117 0.034 0.000 1.238 51 I CA 0.552 61.885 61.300 0.055 0.000 1.478 51 I CB 0.199 38.229 38.000 0.049 0.000 1.097 51 I HN 0.116 nan 8.210 nan 0.000 0.455 52 L N 2.182 123.425 121.223 0.033 0.000 2.337 52 L HA 0.441 4.781 4.340 -0.001 0.000 0.269 52 L C -0.735 176.130 176.870 -0.008 0.000 1.018 52 L CA -0.414 54.432 54.840 0.011 0.000 0.876 52 L CB 0.941 43.024 42.059 0.040 0.000 1.236 52 L HN -0.077 nan 8.230 nan 0.000 0.436 53 L N 3.771 124.967 121.223 -0.045 0.000 2.426 53 L HA 0.268 4.607 4.340 -0.001 0.000 0.271 53 L C 0.264 177.057 176.870 -0.128 0.000 1.169 53 L CA 0.159 54.941 54.840 -0.096 0.000 0.836 53 L CB 0.477 42.428 42.059 -0.180 0.000 1.112 53 L HN 0.567 nan 8.230 nan 0.000 0.465 54 E N 4.231 124.354 120.200 -0.129 0.000 2.183 54 E HA 0.429 4.779 4.350 -0.001 0.000 0.250 54 E C -1.013 175.488 176.600 -0.164 0.000 0.901 54 E CA -0.269 56.066 56.400 -0.109 0.000 0.741 54 E CB 1.197 30.867 29.700 -0.050 0.000 1.182 54 E HN 0.410 nan 8.360 nan 0.000 0.425 55 L N 1.510 122.608 121.223 -0.209 0.000 2.365 55 L HA 0.548 4.887 4.340 -0.001 0.000 0.267 55 L C 0.200 176.990 176.870 -0.133 0.000 1.033 55 L CA -0.874 53.822 54.840 -0.239 0.000 0.802 55 L CB 1.254 43.103 42.059 -0.351 0.000 1.267 55 L HN 0.346 nan 8.230 nan 0.000 0.457 56 E N 0.050 120.187 120.200 -0.105 0.000 2.293 56 E HA 0.583 4.933 4.350 -0.001 0.000 0.270 56 E C -0.979 175.581 176.600 -0.066 0.000 0.879 56 E CA -0.848 55.512 56.400 -0.068 0.000 0.756 56 E CB 2.319 31.994 29.700 -0.042 0.000 1.208 56 E HN 0.661 nan 8.360 nan 0.000 0.428 57 A N 3.216 125.996 122.820 -0.066 0.000 2.386 57 A HA 0.376 4.695 4.320 -0.001 0.000 0.246 57 A C -2.044 175.503 177.584 -0.062 0.000 1.089 57 A CA -0.913 51.079 52.037 -0.075 0.000 0.790 57 A CB -0.353 18.601 19.000 -0.077 0.000 1.042 57 A HN 0.402 nan 8.150 nan 0.000 0.497 58 P HA 0.472 nan 4.420 nan 0.000 0.275 58 P C -1.124 176.104 177.300 -0.120 0.000 1.228 58 P CA 0.006 63.045 63.100 -0.101 0.000 0.786 58 P CB 1.141 32.780 31.700 -0.102 0.000 0.927 59 L N 1.728 122.856 121.223 -0.159 0.000 2.582 59 L HA 0.475 4.815 4.340 -0.001 0.000 0.257 59 L C -1.476 175.235 176.870 -0.264 0.000 0.974 59 L CA -0.539 54.185 54.840 -0.194 0.000 0.851 59 L CB 2.250 44.225 42.059 -0.140 0.000 1.424 59 L HN 0.146 nan 8.230 nan 0.000 0.412 60 K N 4.952 125.123 120.400 -0.381 0.000 2.307 60 K HA 0.584 4.904 4.320 -0.001 0.000 0.263 60 K C -1.176 175.244 176.600 -0.301 0.000 0.973 60 K CA -0.268 55.777 56.287 -0.403 0.000 0.846 60 K CB 1.728 33.797 32.500 -0.717 0.000 1.100 60 K HN 0.569 nan 8.250 nan 0.000 0.438 61 I N 2.706 123.136 120.570 -0.233 0.000 2.377 61 I HA 0.324 4.494 4.170 -0.001 0.000 0.293 61 I C -0.181 175.794 176.117 -0.237 0.000 0.987 61 I CA -0.835 60.332 61.300 -0.221 0.000 1.185 61 I CB 1.371 39.282 38.000 -0.148 0.000 1.341 61 I HN 0.398 nan 8.210 nan 0.000 0.455 62 C N 4.079 123.157 119.300 -0.370 0.000 2.561 62 C HA 0.798 5.258 4.460 -0.001 0.000 0.319 62 C C 0.963 175.860 174.990 -0.155 0.000 1.198 62 C CA -0.464 58.360 59.018 -0.324 0.000 1.665 62 C CB 1.211 28.568 27.740 -0.638 0.000 2.258 62 C HN 0.968 nan 8.230 nan 0.000 0.493 63 G N 0.460 109.199 108.800 -0.103 0.000 2.641 63 G HA2 0.472 4.432 3.960 -0.001 0.000 0.239 63 G HA3 0.472 4.432 3.960 -0.001 0.000 0.239 63 G C -0.903 173.877 174.900 -0.200 0.000 1.402 63 G CA -0.286 44.751 45.100 -0.104 0.000 1.046 63 G HN 0.747 nan 8.290 nan 0.000 0.565 64 D N -0.303 119.867 120.400 -0.383 0.000 2.601 64 D HA 0.034 4.674 4.640 -0.001 0.000 0.229 64 D C 0.987 176.931 176.300 -0.593 0.000 1.140 64 D CA 0.202 53.831 54.000 -0.619 0.000 0.862 64 D CB 1.099 41.373 40.800 -0.876 0.000 1.192 64 D HN 0.041 nan 8.370 nan 0.000 0.480 65 I N 0.829 121.133 120.570 -0.444 0.000 3.971 65 I HA -0.051 4.119 4.170 -0.001 0.000 0.303 65 I C 0.420 176.481 176.117 -0.094 0.000 1.233 65 I CA 0.178 61.360 61.300 -0.198 0.000 1.346 65 I CB -0.560 37.425 38.000 -0.026 0.000 1.273 65 I HN 0.463 nan 8.210 nan 0.000 0.448 66 H N 2.096 121.093 119.070 -0.121 0.000 2.527 66 H HA -0.180 4.376 4.556 -0.001 0.000 0.321 66 H C 1.591 176.934 175.328 0.025 0.000 1.092 66 H CA 0.899 56.911 56.048 -0.060 0.000 1.118 66 H CB -1.617 28.161 29.762 0.026 0.000 1.536 66 H HN 0.631 nan 8.280 nan 0.000 0.407 67 G N 0.671 109.543 108.800 0.119 0.000 2.180 67 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.263 67 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.263 67 G C 0.464 175.482 174.900 0.197 0.000 0.989 67 G CA 0.630 45.819 45.100 0.148 0.000 0.692 67 G HN 0.616 nan 8.290 nan 0.000 0.526 68 Q N -0.318 119.594 119.800 0.187 0.000 3.027 68 Q HA 0.348 4.687 4.340 -0.001 0.000 0.260 68 Q C 1.108 177.248 176.000 0.234 0.000 1.379 68 Q CA -0.780 55.148 55.803 0.207 0.000 1.038 68 Q CB 0.100 28.937 28.738 0.164 0.000 1.578 68 Q HN 0.519 nan 8.270 nan 0.000 0.571 69 Y N 1.072 121.461 120.300 0.148 0.000 2.114 69 Y HA -0.347 4.203 4.550 -0.001 0.000 0.282 69 Y C 0.992 176.908 175.900 0.026 0.000 1.165 69 Y CA 1.864 60.013 58.100 0.081 0.000 1.148 69 Y CB -0.006 38.496 38.460 0.070 0.000 0.972 69 Y HN 0.492 nan 8.280 nan 0.000 0.504 70 Y N 0.126 120.431 120.300 0.008 0.000 2.421 70 Y HA -0.179 4.370 4.550 -0.001 0.000 0.292 70 Y C 2.267 178.129 175.900 -0.063 0.000 1.136 70 Y CA 1.462 59.515 58.100 -0.079 0.000 1.255 70 Y CB -0.398 38.078 38.460 0.028 0.000 0.991 70 Y HN 0.197 nan 8.280 nan 0.000 0.552 71 D N -0.583 119.872 120.400 0.091 0.000 2.234 71 D HA -0.098 4.542 4.640 -0.001 0.000 0.205 71 D C 2.130 178.394 176.300 -0.059 0.000 0.962 71 D CA 0.583 54.605 54.000 0.035 0.000 0.855 71 D CB -0.152 40.685 40.800 0.061 0.000 0.951 71 D HN 0.287 nan 8.370 nan 0.000 0.500 72 L N 0.810 121.970 121.223 -0.104 0.000 2.093 72 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 72 L C 2.078 178.776 176.870 -0.288 0.000 1.085 72 L CA 1.260 55.976 54.840 -0.207 0.000 0.755 72 L CB -0.454 41.535 42.059 -0.116 0.000 0.904 72 L HN -0.045 nan 8.230 nan 0.000 0.435 73 L N -0.953 120.123 121.223 -0.245 0.000 2.093 73 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 73 L C 2.744 179.604 176.870 -0.017 0.000 1.085 73 L CA 0.999 55.782 54.840 -0.095 0.000 0.755 73 L CB -0.541 41.388 42.059 -0.216 0.000 0.904 73 L HN 0.239 nan 8.230 nan 0.000 0.435 74 R N 0.022 120.505 120.500 -0.029 0.000 2.092 74 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 74 R C 2.286 178.587 176.300 0.002 0.000 1.119 74 R CA 1.064 57.178 56.100 0.024 0.000 0.970 74 R CB -0.303 30.009 30.300 0.021 0.000 0.864 74 R HN 0.356 nan 8.270 nan 0.000 0.440 75 L N -0.452 120.708 121.223 -0.106 0.000 2.017 75 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 75 L C 2.202 179.014 176.870 -0.096 0.000 1.073 75 L CA 1.307 56.079 54.840 -0.114 0.000 0.745 75 L CB -0.474 41.420 42.059 -0.274 0.000 0.894 75 L HN 0.068 nan 8.230 nan 0.000 0.432 76 F N 0.331 120.124 119.950 -0.262 0.000 2.171 76 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 76 F C 2.622 178.054 175.800 -0.613 0.000 1.090 76 F CA 1.393 59.017 58.000 -0.626 0.000 1.293 76 F CB -0.615 37.608 39.000 -1.295 0.000 1.013 76 F HN 0.166 nan 8.300 nan 0.000 0.486 77 E N -1.512 118.598 120.200 -0.150 0.000 2.208 77 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 77 E C 1.929 178.677 176.600 0.246 0.000 0.988 77 E CA 0.749 57.286 56.400 0.228 0.000 0.828 77 E CB -0.191 29.721 29.700 0.354 0.000 0.763 77 E HN 0.448 nan 8.360 nan 0.000 0.478 78 Y N -0.813 119.522 120.300 0.058 0.000 2.347 78 Y HA 0.217 4.767 4.550 -0.001 0.000 0.294 78 Y C 1.985 177.924 175.900 0.065 0.000 1.117 78 Y CA 1.470 59.606 58.100 0.060 0.000 1.184 78 Y CB 0.086 38.569 38.460 0.039 0.000 1.047 78 Y HN 0.060 nan 8.280 nan 0.000 0.546 79 G N -1.061 107.811 108.800 0.120 0.000 2.887 79 G HA2 0.374 4.334 3.960 -0.001 0.000 0.211 79 G HA3 0.374 4.334 3.960 -0.001 0.000 0.211 79 G C 0.145 175.111 174.900 0.110 0.000 1.152 79 G CA 0.335 45.476 45.100 0.069 0.000 0.769 79 G HN 0.706 nan 8.290 nan 0.000 0.541 80 G N -0.489 108.410 108.800 0.166 0.000 3.367 80 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.686 80 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.686 80 G C -0.461 174.573 174.900 0.223 0.000 1.146 80 G CA -1.039 44.169 45.100 0.179 0.000 0.913 80 G HN 0.209 nan 8.290 nan 0.000 0.554 81 F N 2.870 122.888 119.950 0.113 0.000 2.572 81 F HA 0.372 4.899 4.527 -0.000 0.000 0.370 81 F C -1.042 174.641 175.800 -0.196 0.000 1.103 81 F CA -0.990 56.957 58.000 -0.089 0.000 1.286 81 F CB 0.629 39.588 39.000 -0.068 0.000 1.105 81 F HN 0.271 nan 8.300 nan 0.000 0.583 82 P HA -0.017 nan 4.420 nan 0.000 0.267 82 P C -2.046 174.997 177.300 -0.428 0.000 1.200 82 P CA -0.711 62.114 63.100 -0.459 0.000 0.772 82 P CB 0.174 31.350 31.700 -0.873 0.000 0.855 83 P HA 0.101 nan 4.420 nan 0.000 0.254 83 P C 0.515 177.670 177.300 -0.242 0.000 1.494 83 P CA 0.317 63.045 63.100 -0.619 0.000 0.961 83 P CB 0.244 31.457 31.700 -0.810 0.000 1.493 84 E N 0.160 120.285 120.200 -0.124 0.000 2.097 84 E HA -0.064 4.286 4.350 -0.001 0.000 0.196 84 E C 0.303 176.864 176.600 -0.066 0.000 1.000 84 E CA 0.943 57.312 56.400 -0.052 0.000 0.804 84 E CB 0.033 29.743 29.700 0.017 0.000 0.740 84 E HN 0.286 nan 8.360 nan 0.000 0.454 85 S N -0.006 115.660 115.700 -0.056 0.000 2.599 85 S HA 0.343 4.813 4.470 -0.001 0.000 0.287 85 S C -0.584 173.931 174.600 -0.143 0.000 1.105 85 S CA -1.010 57.095 58.200 -0.159 0.000 0.899 85 S CB 1.588 64.601 63.200 -0.312 0.000 1.100 85 S HN 0.076 nan 8.310 nan 0.000 0.482 86 N N 0.692 119.268 118.700 -0.205 0.000 2.473 86 N HA 0.487 5.227 4.740 -0.001 0.000 0.291 86 N C -1.549 173.831 175.510 -0.217 0.000 1.083 86 N CA -0.091 52.932 53.050 -0.045 0.000 0.951 86 N CB 0.941 39.435 38.487 0.012 0.000 1.164 86 N HN 0.511 nan 8.380 nan 0.000 0.480 87 Y N 0.246 120.580 120.300 0.057 0.000 2.536 87 Y HA 0.527 5.077 4.550 -0.001 0.000 0.347 87 Y C -0.424 175.398 175.900 -0.130 0.000 1.000 87 Y CA -1.075 56.964 58.100 -0.102 0.000 1.051 87 Y CB 1.937 40.358 38.460 -0.066 0.000 1.259 87 Y HN 0.299 nan 8.280 nan 0.000 0.468 88 L N 3.175 124.367 121.223 -0.053 0.000 2.441 88 L HA 0.638 4.978 4.340 -0.001 0.000 0.270 88 L C -2.163 174.626 176.870 -0.135 0.000 0.973 88 L CA -0.629 54.212 54.840 0.002 0.000 0.842 88 L CB 0.521 42.562 42.059 -0.029 0.000 1.239 88 L HN 0.406 nan 8.230 nan 0.000 0.406 89 F N 4.775 124.734 119.950 0.014 0.000 2.450 89 F HA 0.469 4.995 4.527 -0.001 0.000 0.332 89 F C 0.863 176.711 175.800 0.080 0.000 1.093 89 F CA -0.546 57.502 58.000 0.080 0.000 1.003 89 F CB 1.752 40.881 39.000 0.215 0.000 1.151 89 F HN 0.360 nan 8.300 nan 0.000 0.474 90 L N 2.617 123.932 121.223 0.153 0.000 2.653 90 L HA 0.428 4.768 4.340 -0.001 0.000 0.231 90 L C 0.783 177.637 176.870 -0.026 0.000 1.153 90 L CA 0.096 54.972 54.840 0.061 0.000 0.933 90 L CB -0.890 41.188 42.059 0.033 0.000 1.175 90 L HN 0.904 nan 8.230 nan 0.000 0.473 91 G N -0.496 108.094 108.800 -0.351 0.000 2.434 91 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.671 91 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.671 91 G C -0.792 173.360 174.900 -1.245 0.000 1.280 91 G CA -0.724 43.751 45.100 -1.041 0.000 0.975 91 G HN 0.134 nan 8.290 nan 0.000 0.510 92 D N -1.459 118.192 120.400 -1.248 0.000 2.828 92 D HA -0.151 4.489 4.640 -0.001 0.000 0.241 92 D C 0.746 176.463 176.300 -0.972 0.000 1.142 92 D CA 1.620 55.037 54.000 -0.971 0.000 0.755 92 D CB -1.155 39.143 40.800 -0.837 0.000 1.014 92 D HN 0.647 nan 8.370 nan 0.000 0.420 93 Y N -1.366 118.656 120.300 -0.464 0.000 2.448 93 Y HA 0.119 4.669 4.550 -0.000 0.000 0.289 93 Y C 1.753 177.464 175.900 -0.314 0.000 1.114 93 Y CA 0.510 58.393 58.100 -0.362 0.000 1.235 93 Y CB 0.116 38.381 38.460 -0.325 0.000 1.045 93 Y HN 0.250 nan 8.280 nan 0.000 0.554 94 V N -3.370 116.409 119.914 -0.225 0.000 3.166 94 V HA 0.660 4.780 4.120 -0.001 0.000 0.317 94 V C -0.862 175.292 176.094 0.101 0.000 1.136 94 V CA -1.342 60.851 62.300 -0.178 0.000 1.035 94 V CB 1.826 33.276 31.823 -0.622 0.000 1.110 94 V HN 0.129 nan 8.190 nan 0.000 0.450 95 D N 0.142 120.663 120.400 0.200 0.000 10.699 95 D HA -0.053 4.587 4.640 -0.001 0.000 0.332 95 D C 0.710 177.101 176.300 0.152 0.000 3.140 95 D CA 0.630 54.798 54.000 0.280 0.000 2.729 95 D CB -0.149 40.896 40.800 0.409 0.000 1.225 95 D HN 0.957 nan 8.370 nan 0.000 0.945 96 R N -1.603 118.960 120.500 0.106 0.000 2.248 96 R HA -0.178 4.162 4.340 -0.001 0.000 0.154 96 R C 1.150 177.467 176.300 0.028 0.000 0.881 96 R CA 2.321 58.411 56.100 -0.016 0.000 1.877 96 R CB -2.149 28.001 30.300 -0.250 0.000 0.832 96 R HN 0.731 nan 8.270 nan 0.000 0.665 97 G N 0.577 109.438 108.800 0.101 0.000 2.684 97 G HA2 0.273 4.233 3.960 -0.001 0.000 0.255 97 G HA3 0.273 4.233 3.960 -0.001 0.000 0.255 97 G C 0.764 175.741 174.900 0.128 0.000 1.219 97 G CA 0.220 45.395 45.100 0.125 0.000 0.901 97 G HN 0.283 nan 8.290 nan 0.000 0.548 98 K N -0.926 119.555 120.400 0.134 0.000 2.379 98 K HA 0.071 4.391 4.320 -0.001 0.000 0.194 98 K C 0.743 177.436 176.600 0.154 0.000 1.031 98 K CA 0.561 56.926 56.287 0.130 0.000 1.037 98 K CB 0.547 33.113 32.500 0.111 0.000 0.824 98 K HN 0.398 nan 8.250 nan 0.000 0.516 99 Q N 0.124 120.031 119.800 0.180 0.000 2.928 99 Q HA 0.230 4.569 4.340 -0.001 0.000 0.353 99 Q C -0.084 175.998 176.000 0.137 0.000 0.870 99 Q CA -0.209 55.693 55.803 0.165 0.000 0.963 99 Q CB 1.516 30.375 28.738 0.202 0.000 1.419 99 Q HN 0.015 nan 8.270 nan 0.000 0.396 100 S N 0.179 115.975 115.700 0.161 0.000 2.382 100 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 100 S C 1.662 176.307 174.600 0.075 0.000 1.027 100 S CA 1.019 59.282 58.200 0.104 0.000 0.991 100 S CB 0.113 63.409 63.200 0.160 0.000 0.823 100 S HN 0.497 nan 8.310 nan 0.000 0.469 101 L N 0.976 122.308 121.223 0.182 0.000 1.994 101 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 101 L C 2.558 179.430 176.870 0.003 0.000 1.071 101 L CA 1.374 56.308 54.840 0.158 0.000 0.745 101 L CB -0.546 41.648 42.059 0.224 0.000 0.892 101 L HN 0.203 nan 8.230 nan 0.000 0.431 102 E N -0.508 119.601 120.200 -0.152 0.000 2.077 102 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 102 E C 2.102 178.453 176.600 -0.414 0.000 0.989 102 E CA 1.790 57.885 56.400 -0.508 0.000 0.800 102 E CB -0.357 28.637 29.700 -1.177 0.000 0.746 102 E HN 0.361 nan 8.360 nan 0.000 0.452 103 T N 0.840 115.299 114.554 -0.157 0.000 2.622 103 T HA -0.191 4.159 4.350 -0.001 0.000 0.266 103 T C 1.867 176.580 174.700 0.022 0.000 1.047 103 T CA 1.392 63.560 62.100 0.114 0.000 1.159 103 T CB -0.388 68.558 68.868 0.130 0.000 0.863 103 T HN 0.083 nan 8.240 nan 0.000 0.422 104 I N 0.650 121.202 120.570 -0.029 0.000 2.286 104 I HA -0.108 4.062 4.170 -0.001 0.000 0.248 104 I C 2.397 178.541 176.117 0.045 0.000 1.115 104 I CA 0.805 62.088 61.300 -0.030 0.000 1.392 104 I CB -0.553 37.423 38.000 -0.040 0.000 1.065 104 I HN 0.318 nan 8.210 nan 0.000 0.418 105 C N -0.252 119.083 119.300 0.058 0.000 2.429 105 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 105 C C 2.661 177.617 174.990 -0.057 0.000 1.262 105 C CA 0.861 59.901 59.018 0.037 0.000 1.733 105 C CB -1.278 26.471 27.740 0.014 0.000 2.010 105 C HN 0.625 nan 8.230 nan 0.000 0.483 106 L N 0.687 121.879 121.223 -0.052 0.000 2.046 106 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 106 L C 2.283 179.061 176.870 -0.153 0.000 1.077 106 L CA 1.837 56.610 54.840 -0.112 0.000 0.747 106 L CB -0.768 41.369 42.059 0.130 0.000 0.896 106 L HN 0.308 nan 8.230 nan 0.000 0.432 107 L N -1.356 119.849 121.223 -0.030 0.000 2.017 107 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 107 L C 2.536 179.407 176.870 0.002 0.000 1.073 107 L CA 1.349 56.196 54.840 0.011 0.000 0.745 107 L CB -0.665 41.276 42.059 -0.197 0.000 0.894 107 L HN 0.284 nan 8.230 nan 0.000 0.432 108 L N -0.370 120.846 121.223 -0.012 0.000 2.083 108 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 108 L C 2.919 179.715 176.870 -0.123 0.000 1.083 108 L CA 1.089 55.929 54.840 0.001 0.000 0.752 108 L CB -0.814 41.272 42.059 0.046 0.000 0.899 108 L HN 0.261 nan 8.230 nan 0.000 0.433 109 A N -0.521 122.183 122.820 -0.192 0.000 1.908 109 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 109 A C 2.046 179.425 177.584 -0.341 0.000 1.181 109 A CA 1.597 53.462 52.037 -0.286 0.000 0.627 109 A CB -0.807 17.978 19.000 -0.359 0.000 0.818 109 A HN 0.344 nan 8.150 nan 0.000 0.445 110 Y N -0.184 119.848 120.300 -0.446 0.000 2.293 110 Y HA -0.092 4.458 4.550 -0.001 0.000 0.291 110 Y C 2.347 177.890 175.900 -0.594 0.000 1.137 110 Y CA 1.513 59.201 58.100 -0.687 0.000 1.202 110 Y CB -0.343 37.314 38.460 -1.339 0.000 0.990 110 Y HN 0.325 nan 8.280 nan 0.000 0.537 111 K N 0.872 121.142 120.400 -0.216 0.000 2.057 111 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 111 K C 1.721 178.240 176.600 -0.136 0.000 1.049 111 K CA 1.516 57.811 56.287 0.013 0.000 0.931 111 K CB -0.680 31.879 32.500 0.098 0.000 0.714 111 K HN 0.332 nan 8.250 nan 0.000 0.440 112 I N 0.141 120.589 120.570 -0.205 0.000 2.353 112 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 112 I C 2.142 178.110 176.117 -0.249 0.000 1.119 112 I CA 0.985 62.151 61.300 -0.223 0.000 1.417 112 I CB -0.198 37.669 38.000 -0.221 0.000 1.078 112 I HN 0.108 nan 8.210 nan 0.000 0.421 113 K N 1.059 121.251 120.400 -0.346 0.000 2.103 113 K HA -0.107 4.213 4.320 -0.001 0.000 0.204 113 K C -0.031 176.135 176.600 -0.723 0.000 1.052 113 K CA 1.510 57.440 56.287 -0.595 0.000 0.945 113 K CB -0.013 32.005 32.500 -0.805 0.000 0.722 113 K HN 0.268 nan 8.250 nan 0.000 0.443 114 Y N 0.268 120.530 120.300 -0.064 0.000 2.511 114 Y HA 0.303 4.852 4.550 -0.001 0.000 0.356 114 Y C -2.070 173.796 175.900 -0.058 0.000 1.002 114 Y CA -2.651 55.426 58.100 -0.038 0.000 1.127 114 Y CB 1.170 39.621 38.460 -0.015 0.000 1.137 114 Y HN 0.086 nan 8.280 nan 0.000 0.652 115 P HA -0.180 nan 4.420 nan 0.000 0.220 115 P C 0.509 177.721 177.300 -0.148 0.000 1.144 115 P CA 1.628 64.674 63.100 -0.090 0.000 0.800 115 P CB 0.645 32.306 31.700 -0.066 0.000 0.772 116 E N -1.182 119.014 120.200 -0.007 0.000 2.498 116 E HA 0.122 4.471 4.350 -0.001 0.000 0.203 116 E C 0.774 177.501 176.600 0.212 0.000 1.013 116 E CA 0.095 56.572 56.400 0.128 0.000 0.927 116 E CB 0.046 29.841 29.700 0.160 0.000 1.012 116 E HN 0.395 nan 8.360 nan 0.000 0.482 117 N N -0.341 118.419 118.700 0.100 0.000 2.143 117 N HA 0.085 4.825 4.740 -0.001 0.000 0.229 117 N C -0.902 174.760 175.510 0.253 0.000 1.294 117 N CA -0.018 53.163 53.050 0.218 0.000 0.883 117 N CB 1.298 39.866 38.487 0.135 0.000 1.148 117 N HN -0.028 nan 8.380 nan 0.000 0.511 118 F N 0.927 120.732 119.950 -0.241 0.000 2.585 118 F HA 0.494 5.021 4.527 -0.000 0.000 0.319 118 F C -1.723 173.810 175.800 -0.445 0.000 1.165 118 F CA -0.804 57.157 58.000 -0.065 0.000 0.949 118 F CB 0.957 40.002 39.000 0.075 0.000 1.218 118 F HN -0.270 nan 8.300 nan 0.000 0.453 119 F N 5.772 125.705 119.950 -0.027 0.000 2.576 119 F HA 0.725 5.252 4.527 -0.001 0.000 0.313 119 F C -1.160 174.686 175.800 0.077 0.000 1.078 119 F CA -0.965 57.097 58.000 0.104 0.000 0.921 119 F CB 2.103 41.156 39.000 0.088 0.000 1.232 119 F HN 0.156 nan 8.300 nan 0.000 0.459 120 L N 3.907 125.334 121.223 0.340 0.000 2.409 120 L HA 0.580 4.920 4.340 -0.001 0.000 0.272 120 L C -0.863 176.115 176.870 0.181 0.000 0.980 120 L CA -0.566 54.435 54.840 0.269 0.000 0.826 120 L CB 1.963 44.109 42.059 0.145 0.000 1.268 120 L HN 0.491 nan 8.230 nan 0.000 0.407 121 L N 2.075 123.415 121.223 0.195 0.000 2.400 121 L HA 0.570 4.910 4.340 -0.001 0.000 0.264 121 L C 0.217 177.074 176.870 -0.022 0.000 1.061 121 L CA -0.792 54.072 54.840 0.040 0.000 0.799 121 L CB 1.623 43.682 42.059 0.001 0.000 1.240 121 L HN 0.592 nan 8.230 nan 0.000 0.461 122 R N -0.043 120.383 120.500 -0.123 0.000 2.308 122 R HA 0.473 4.813 4.340 -0.001 0.000 0.305 122 R C -0.240 175.840 176.300 -0.366 0.000 1.053 122 R CA -0.193 55.775 56.100 -0.220 0.000 0.957 122 R CB 1.208 31.409 30.300 -0.164 0.000 1.022 122 R HN 0.799 nan 8.270 nan 0.000 0.461 123 G N 1.529 109.950 108.800 -0.630 0.000 2.552 123 G HA2 0.045 4.005 3.960 -0.001 0.000 0.324 123 G HA3 0.045 4.005 3.960 -0.001 0.000 0.324 123 G C 0.425 174.895 174.900 -0.717 0.000 1.217 123 G CA -0.766 43.674 45.100 -1.101 0.000 0.989 123 G HN 0.829 nan 8.290 nan 0.000 0.490 124 N N -0.825 117.439 118.700 -0.727 0.000 2.520 124 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 124 N C 0.960 176.181 175.510 -0.482 0.000 1.068 124 N CA 0.891 53.547 53.050 -0.657 0.000 0.911 124 N CB -0.222 37.454 38.487 -1.351 0.000 0.961 124 N HN 0.620 nan 8.380 nan 0.000 0.446 125 H N 0.010 118.849 119.070 -0.384 0.000 2.551 125 H HA 0.145 4.701 4.556 -0.001 0.000 0.266 125 H C 0.086 175.266 175.328 -0.247 0.000 0.977 125 H CA 0.330 56.269 56.048 -0.183 0.000 1.163 125 H CB 0.532 30.232 29.762 -0.104 0.000 1.381 125 H HN 0.267 nan 8.280 nan 0.000 0.581 126 E N 0.646 120.633 120.200 -0.354 0.000 2.368 126 E HA 0.157 4.507 4.350 -0.001 0.000 0.283 126 E C -0.857 175.677 176.600 -0.110 0.000 1.476 126 E CA -0.063 56.002 56.400 -0.559 0.000 1.786 126 E CB -0.190 29.057 29.700 -0.754 0.000 1.518 126 E HN 0.182 nan 8.360 nan 0.000 0.456 127 C N -0.210 119.122 119.300 0.052 0.000 2.535 127 C HA 0.593 5.052 4.460 -0.001 0.000 0.319 127 C C 1.796 176.947 174.990 0.269 0.000 1.171 127 C CA -0.732 58.377 59.018 0.151 0.000 1.394 127 C CB 1.292 29.098 27.740 0.111 0.000 1.990 127 C HN 0.586 nan 8.230 nan 0.000 0.466 128 A N 2.467 125.441 122.820 0.256 0.000 1.873 128 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 128 A C 2.180 180.030 177.584 0.442 0.000 1.193 128 A CA 2.687 54.923 52.037 0.332 0.000 0.629 128 A CB -0.787 18.300 19.000 0.145 0.000 0.826 128 A HN 0.861 nan 8.150 nan 0.000 0.447 129 S N -0.394 115.481 115.700 0.293 0.000 2.419 129 S HA -0.104 4.366 4.470 -0.001 0.000 0.235 129 S C 1.700 176.440 174.600 0.234 0.000 1.019 129 S CA 1.366 59.708 58.200 0.236 0.000 0.982 129 S CB -0.307 63.000 63.200 0.178 0.000 0.789 129 S HN 0.478 nan 8.310 nan 0.000 0.490 130 I N 2.653 123.390 120.570 0.277 0.000 2.364 130 I HA -0.040 4.129 4.170 -0.001 0.000 0.241 130 I C 1.859 178.193 176.117 0.362 0.000 1.082 130 I CA 1.144 62.619 61.300 0.291 0.000 1.401 130 I CB -1.656 36.418 38.000 0.124 0.000 1.126 130 I HN 0.369 nan 8.210 nan 0.000 0.429 131 N N 1.421 120.389 118.700 0.446 0.000 2.571 131 N HA -0.187 4.552 4.740 -0.001 0.000 0.189 131 N C 1.653 177.487 175.510 0.540 0.000 1.154 131 N CA 0.576 53.981 53.050 0.592 0.000 0.907 131 N CB -0.627 38.309 38.487 0.749 0.000 0.977 131 N HN 0.314 nan 8.380 nan 0.000 0.449 132 R N 0.402 121.136 120.500 0.390 0.000 2.119 132 R HA 0.180 4.520 4.340 -0.001 0.000 0.222 132 R C 1.299 177.479 176.300 -0.199 0.000 1.088 132 R CA 0.885 56.998 56.100 0.021 0.000 0.984 132 R CB -0.013 30.301 30.300 0.024 0.000 0.884 132 R HN 0.333 nan 8.270 nan 0.000 0.447 133 I N -0.941 119.525 120.570 -0.173 0.000 3.081 133 I HA -0.041 4.128 4.170 -0.001 0.000 0.274 133 I C 0.595 176.446 176.117 -0.444 0.000 1.178 133 I CA 0.306 61.356 61.300 -0.416 0.000 1.460 133 I CB 0.225 37.796 38.000 -0.715 0.000 1.137 133 I HN 0.070 nan 8.210 nan 0.000 0.443 134 Y N 1.213 121.608 120.300 0.158 0.000 2.583 134 Y HA 0.426 4.976 4.550 -0.001 0.000 0.294 134 Y C 1.485 177.491 175.900 0.177 0.000 1.170 134 Y CA 0.128 58.331 58.100 0.173 0.000 1.265 134 Y CB 0.209 38.822 38.460 0.255 0.000 1.119 134 Y HN 0.233 nan 8.280 nan 0.000 0.522 135 G N -0.906 108.044 108.800 0.249 0.000 2.909 135 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.198 135 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.198 135 G C 1.021 176.106 174.900 0.308 0.000 1.124 135 G CA 0.105 45.352 45.100 0.245 0.000 0.796 135 G HN 0.205 nan 8.290 nan 0.000 0.489 136 F N 1.403 121.480 119.950 0.212 0.000 2.095 136 F HA 0.057 4.584 4.527 -0.001 0.000 0.298 136 F C 2.269 178.157 175.800 0.147 0.000 1.104 136 F CA 1.970 60.101 58.000 0.218 0.000 1.232 136 F CB -0.716 38.491 39.000 0.344 0.000 0.987 136 F HN 0.337 nan 8.300 nan 0.000 0.475 137 Y N 1.361 121.552 120.300 -0.181 0.000 2.128 137 Y HA -0.261 4.288 4.550 -0.000 0.000 0.284 137 Y C 2.329 177.983 175.900 -0.411 0.000 1.154 137 Y CA 2.291 59.938 58.100 -0.755 0.000 1.149 137 Y CB -0.860 37.020 38.460 -0.966 0.000 0.976 137 Y HN 0.078 nan 8.280 nan 0.000 0.505 138 D N 0.127 120.574 120.400 0.079 0.000 2.149 138 D HA -0.211 4.428 4.640 -0.001 0.000 0.198 138 D C 2.022 178.298 176.300 -0.040 0.000 0.990 138 D CA 1.671 55.697 54.000 0.043 0.000 0.839 138 D CB -0.325 40.525 40.800 0.083 0.000 0.948 138 D HN 0.623 nan 8.370 nan 0.000 0.460 139 E N -0.070 120.128 120.200 -0.004 0.000 2.072 139 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 139 E C 2.034 178.618 176.600 -0.027 0.000 0.985 139 E CA 0.812 57.229 56.400 0.029 0.000 0.801 139 E CB 0.112 29.898 29.700 0.144 0.000 0.750 139 E HN 0.181 nan 8.360 nan 0.000 0.452 140 C N 0.657 119.849 119.300 -0.180 0.000 2.440 140 C HA -0.030 4.430 4.460 -0.001 0.000 0.278 140 C C 2.560 177.479 174.990 -0.120 0.000 1.295 140 C CA 0.626 59.565 59.018 -0.131 0.000 1.738 140 C CB -0.633 26.942 27.740 -0.275 0.000 1.987 140 C HN 0.444 nan 8.230 nan 0.000 0.492 141 K N 0.805 121.036 120.400 -0.281 0.000 2.097 141 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 141 K C 2.371 178.901 176.600 -0.117 0.000 1.049 141 K CA 1.256 57.392 56.287 -0.251 0.000 0.933 141 K CB -0.206 32.100 32.500 -0.323 0.000 0.717 141 K HN 0.432 nan 8.250 nan 0.000 0.442 142 R N 0.414 120.864 120.500 -0.084 0.000 2.055 142 R HA -0.056 4.283 4.340 -0.001 0.000 0.228 142 R C 2.181 178.431 176.300 -0.084 0.000 1.143 142 R CA 1.448 57.512 56.100 -0.059 0.000 0.945 142 R CB 0.014 30.296 30.300 -0.031 0.000 0.841 142 R HN 0.112 nan 8.270 nan 0.000 0.429 143 R N -1.824 118.629 120.500 -0.078 0.000 2.200 143 R HA 0.030 4.370 4.340 -0.001 0.000 0.208 143 R C 0.556 176.527 176.300 -0.547 0.000 1.033 143 R CA 0.959 56.915 56.100 -0.241 0.000 1.000 143 R CB 0.250 30.471 30.300 -0.131 0.000 0.906 143 R HN 0.268 nan 8.270 nan 0.000 0.462 144 Y N -0.712 119.567 120.300 -0.036 0.000 2.264 144 Y HA 0.222 4.771 4.550 -0.001 0.000 0.090 144 Y C -0.332 175.536 175.900 -0.054 0.000 1.174 144 Y CA -0.848 57.234 58.100 -0.030 0.000 1.723 144 Y CB 0.330 38.789 38.460 -0.001 0.000 1.091 144 Y HN -0.025 nan 8.280 nan 0.000 0.216 145 N N -1.605 117.181 118.700 0.143 0.000 2.927 145 N HA 0.242 4.982 4.740 -0.001 0.000 0.248 145 N C -0.622 174.876 175.510 -0.019 0.000 1.443 145 N CA -0.535 52.525 53.050 0.017 0.000 0.870 145 N CB 0.586 39.091 38.487 0.029 0.000 1.444 145 N HN 0.122 nan 8.380 nan 0.000 0.519 146 I N -0.176 120.352 120.570 -0.071 0.000 2.493 146 I HA -0.094 4.076 4.170 -0.001 0.000 0.254 146 I C 2.116 178.317 176.117 0.139 0.000 1.160 146 I CA 1.277 62.553 61.300 -0.041 0.000 1.445 146 I CB -1.021 36.934 38.000 -0.075 0.000 1.086 146 I HN 0.826 nan 8.210 nan 0.000 0.433 147 K N 1.079 121.524 120.400 0.076 0.000 2.097 147 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 147 K C 2.186 178.802 176.600 0.028 0.000 1.049 147 K CA 1.208 57.529 56.287 0.057 0.000 0.933 147 K CB -0.083 32.431 32.500 0.023 0.000 0.717 147 K HN 0.142 nan 8.250 nan 0.000 0.442 148 L N 0.320 121.560 121.223 0.029 0.000 2.156 148 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 148 L C 1.937 178.846 176.870 0.064 0.000 1.095 148 L CA 1.504 56.323 54.840 -0.035 0.000 0.770 148 L CB -0.590 41.447 42.059 -0.038 0.000 0.914 148 L HN 0.401 nan 8.230 nan 0.000 0.439 149 W N 0.865 122.143 121.300 -0.037 0.000 2.358 149 W HA -0.212 4.448 4.660 -0.001 0.000 0.303 149 W C 2.267 178.829 176.519 0.071 0.000 1.208 149 W CA 1.976 59.319 57.345 -0.005 0.000 1.274 149 W CB -0.095 29.258 29.460 -0.178 0.000 1.138 149 W HN 0.018 nan 8.180 nan 0.000 0.515 150 K N -0.671 119.686 120.400 -0.072 0.000 2.211 150 K HA -0.107 4.213 4.320 -0.001 0.000 0.203 150 K C 1.946 178.395 176.600 -0.253 0.000 1.050 150 K CA 1.771 57.893 56.287 -0.275 0.000 0.945 150 K CB -0.488 31.982 32.500 -0.049 0.000 0.732 150 K HN 0.072 nan 8.250 nan 0.000 0.451 151 T N 0.795 115.227 114.554 -0.204 0.000 2.821 151 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 151 T C 1.414 175.906 174.700 -0.346 0.000 1.046 151 T CA 1.041 62.985 62.100 -0.261 0.000 1.139 151 T CB -0.213 68.472 68.868 -0.306 0.000 0.871 151 T HN 0.060 nan 8.240 nan 0.000 0.454 152 F N 1.823 121.546 119.950 -0.379 0.000 2.134 152 F HA -0.109 4.417 4.527 -0.000 0.000 0.299 152 F C 2.820 178.060 175.800 -0.933 0.000 1.097 152 F CA 1.048 58.673 58.000 -0.624 0.000 1.264 152 F CB -1.180 37.578 39.000 -0.404 0.000 1.001 152 F HN 0.088 nan 8.300 nan 0.000 0.479 153 T N -0.558 113.706 114.554 -0.484 0.000 2.720 153 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 153 T C 1.527 176.123 174.700 -0.173 0.000 1.037 153 T CA 1.703 63.601 62.100 -0.337 0.000 1.144 153 T CB -0.359 68.229 68.868 -0.467 0.000 0.864 153 T HN 0.192 nan 8.240 nan 0.000 0.444 154 D N 0.266 120.555 120.400 -0.185 0.000 2.178 154 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 154 D C 2.299 178.578 176.300 -0.036 0.000 0.980 154 D CA 0.627 54.573 54.000 -0.090 0.000 0.842 154 D CB -0.452 40.290 40.800 -0.097 0.000 0.948 154 D HN 0.392 nan 8.370 nan 0.000 0.472 155 C N 0.317 119.565 119.300 -0.087 0.000 2.476 155 C HA -0.129 4.330 4.460 -0.001 0.000 0.278 155 C C 2.605 177.723 174.990 0.214 0.000 1.274 155 C CA 0.160 59.209 59.018 0.052 0.000 1.713 155 C CB -1.413 26.323 27.740 -0.008 0.000 2.039 155 C HN 0.118 nan 8.230 nan 0.000 0.484 156 F N 2.153 122.165 119.950 0.104 0.000 2.161 156 F HA -0.071 4.456 4.527 -0.001 0.000 0.300 156 F C 2.194 177.991 175.800 -0.004 0.000 1.089 156 F CA 1.422 59.447 58.000 0.041 0.000 1.282 156 F CB -1.524 37.507 39.000 0.051 0.000 1.010 156 F HN 0.313 nan 8.300 nan 0.000 0.485 157 N N -0.908 117.910 118.700 0.197 0.000 2.585 157 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 157 N C 1.317 176.876 175.510 0.083 0.000 1.102 157 N CA 0.834 53.950 53.050 0.109 0.000 0.920 157 N CB -0.483 38.049 38.487 0.074 0.000 0.963 157 N HN 0.247 nan 8.380 nan 0.000 0.447 158 C N -0.044 119.316 119.300 0.099 0.000 3.183 158 C HA 0.357 4.817 4.460 -0.001 0.000 0.285 158 C C 0.967 175.958 174.990 0.001 0.000 1.313 158 C CA -0.913 58.165 59.018 0.099 0.000 1.711 158 C CB -0.810 27.042 27.740 0.186 0.000 2.135 158 C HN 0.245 nan 8.230 nan 0.000 0.651 159 L N 3.613 124.741 121.223 -0.158 0.000 2.461 159 L HA 0.206 4.545 4.340 -0.001 0.000 0.272 159 L C -1.632 175.119 176.870 -0.198 0.000 1.197 159 L CA -0.859 53.714 54.840 -0.445 0.000 0.836 159 L CB 0.315 42.158 42.059 -0.360 0.000 1.105 159 L HN 0.026 nan 8.230 nan 0.000 0.477 160 P HA 0.041 nan 4.420 nan 0.000 0.272 160 P C 0.111 177.380 177.300 -0.052 0.000 1.240 160 P CA -0.224 62.855 63.100 -0.035 0.000 0.791 160 P CB 1.230 32.952 31.700 0.036 0.000 0.978 161 I N -1.031 119.521 120.570 -0.029 0.000 3.939 161 I HA 0.292 4.462 4.170 -0.001 0.000 0.313 161 I C 1.181 177.255 176.117 -0.071 0.000 1.274 161 I CA 0.159 61.435 61.300 -0.039 0.000 1.301 161 I CB -0.668 37.329 38.000 -0.005 0.000 1.105 161 I HN 0.380 nan 8.210 nan 0.000 0.427 162 A N 0.452 123.214 122.820 -0.096 0.000 2.599 162 A HA 0.893 5.213 4.320 -0.001 0.000 0.290 162 A C -1.524 175.931 177.584 -0.215 0.000 1.101 162 A CA -0.007 51.891 52.037 -0.232 0.000 0.674 162 A CB 1.524 20.329 19.000 -0.326 0.000 1.277 162 A HN 0.118 nan 8.150 nan 0.000 0.419 163 A N -0.069 122.555 122.820 -0.327 0.000 2.572 163 A HA 0.784 5.104 4.320 -0.001 0.000 0.295 163 A C -1.423 176.014 177.584 -0.245 0.000 1.072 163 A CA -0.329 51.568 52.037 -0.234 0.000 0.691 163 A CB 0.960 19.836 19.000 -0.208 0.000 1.291 163 A HN 0.922 nan 8.150 nan 0.000 0.404 164 I N 1.646 122.136 120.570 -0.134 0.000 2.418 164 I HA 0.385 4.554 4.170 -0.001 0.000 0.287 164 I C -0.851 175.224 176.117 -0.071 0.000 1.008 164 I CA -0.942 60.327 61.300 -0.051 0.000 1.104 164 I CB 1.998 40.019 38.000 0.035 0.000 1.264 164 I HN 0.322 nan 8.210 nan 0.000 0.438 165 V N 5.504 125.384 119.914 -0.057 0.000 2.383 165 V HA 0.181 4.300 4.120 -0.001 0.000 0.275 165 V C 0.180 176.251 176.094 -0.039 0.000 1.036 165 V CA -0.354 61.904 62.300 -0.069 0.000 0.889 165 V CB 0.981 32.757 31.823 -0.078 0.000 0.985 165 V HN 0.827 nan 8.190 nan 0.000 0.459 166 D N 3.878 124.251 120.400 -0.045 0.000 2.701 166 D HA -0.217 4.423 4.640 -0.001 0.000 0.235 166 D C 0.929 177.220 176.300 -0.015 0.000 1.155 166 D CA 1.244 55.226 54.000 -0.031 0.000 0.649 166 D CB -0.614 40.167 40.800 -0.032 0.000 1.050 166 D HN 1.024 nan 8.370 nan 0.000 0.425 167 E N -2.209 117.986 120.200 -0.008 0.000 2.971 167 E HA -0.328 4.021 4.350 -0.001 0.000 0.271 167 E C 1.173 177.783 176.600 0.016 0.000 1.053 167 E CA 1.198 57.601 56.400 0.005 0.000 0.817 167 E CB -0.279 29.418 29.700 -0.005 0.000 1.410 167 E HN 0.335 nan 8.360 nan 0.000 0.445 168 K N -0.769 119.646 120.400 0.025 0.000 2.504 168 K HA 0.300 4.619 4.320 -0.001 0.000 0.203 168 K C 0.621 177.270 176.600 0.082 0.000 1.350 168 K CA 0.367 56.678 56.287 0.040 0.000 0.953 168 K CB 0.938 33.451 32.500 0.022 0.000 1.243 168 K HN 0.112 nan 8.250 nan 0.000 0.534 169 I N 1.977 122.593 120.570 0.077 0.000 2.354 169 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 169 I C -0.637 175.565 176.117 0.142 0.000 1.007 169 I CA -0.994 60.371 61.300 0.110 0.000 1.167 169 I CB 0.812 38.841 38.000 0.049 0.000 1.320 169 I HN -0.157 nan 8.210 nan 0.000 0.458 170 F N 7.197 127.204 119.950 0.095 0.000 2.424 170 F HA 0.407 4.934 4.527 -0.001 0.000 0.356 170 F C -0.088 175.756 175.800 0.072 0.000 1.110 170 F CA -0.356 57.711 58.000 0.111 0.000 1.161 170 F CB 0.420 39.576 39.000 0.260 0.000 1.115 170 F HN 0.400 nan 8.300 nan 0.000 0.507 171 C N 5.695 124.656 119.300 -0.565 0.000 2.417 171 C HA 0.797 5.257 4.460 -0.001 0.000 0.324 171 C C -0.282 174.374 174.990 -0.558 0.000 1.240 171 C CA -0.974 57.807 59.018 -0.395 0.000 1.632 171 C CB -0.274 27.331 27.740 -0.225 0.000 2.241 171 C HN 1.104 nan 8.230 nan 0.000 0.499 172 C N 1.153 120.283 119.300 -0.284 0.000 3.295 172 C HA 0.566 5.026 4.460 -0.001 0.000 0.341 172 C C 0.954 175.907 174.990 -0.062 0.000 1.418 172 C CA -0.461 58.450 59.018 -0.180 0.000 1.240 172 C CB 0.594 28.261 27.740 -0.122 0.000 1.562 172 C HN 0.986 nan 8.230 nan 0.000 0.457 173 H N 0.555 119.541 119.070 -0.141 0.000 2.294 173 H HA 0.264 4.820 4.556 -0.001 0.000 0.306 173 H C 1.762 176.997 175.328 -0.155 0.000 1.065 173 H CA 3.033 58.981 56.048 -0.167 0.000 1.343 173 H CB -0.297 29.309 29.762 -0.260 0.000 1.396 173 H HN 0.908 nan 8.280 nan 0.000 0.506 174 G N -1.442 107.207 108.800 -0.252 0.000 2.670 174 G HA2 0.418 4.378 3.960 -0.001 0.000 0.219 174 G HA3 0.418 4.378 3.960 -0.001 0.000 0.219 174 G C 0.495 175.429 174.900 0.057 0.000 1.342 174 G CA 0.473 45.416 45.100 -0.262 0.000 0.902 174 G HN 0.779 nan 8.290 nan 0.000 0.553 175 G N -1.481 107.380 108.800 0.103 0.000 2.450 175 G HA2 0.413 4.372 3.960 -0.001 0.000 0.273 175 G HA3 0.413 4.372 3.960 -0.001 0.000 0.273 175 G C -1.030 173.741 174.900 -0.215 0.000 1.221 175 G CA -0.714 44.417 45.100 0.051 0.000 0.900 175 G HN 0.381 nan 8.290 nan 0.000 0.483 176 L N 0.332 121.085 121.223 -0.783 0.000 2.479 176 L HA 0.670 5.010 4.340 -0.001 0.000 0.249 176 L C 0.627 177.474 176.870 -0.038 0.000 1.178 176 L CA -0.473 54.025 54.840 -0.570 0.000 0.811 176 L CB 1.384 42.906 42.059 -0.894 0.000 1.187 176 L HN 0.534 nan 8.230 nan 0.000 0.480 177 S N -0.407 115.324 115.700 0.052 0.000 2.541 177 S HA 0.462 4.932 4.470 -0.001 0.000 0.280 177 S C -2.089 172.324 174.600 -0.311 0.000 1.112 177 S CA -1.352 56.817 58.200 -0.053 0.000 0.925 177 S CB 1.936 65.114 63.200 -0.036 0.000 1.067 177 S HN 0.389 nan 8.310 nan 0.000 0.479 178 P HA 0.023 nan 4.420 nan 0.000 0.228 178 P C 0.151 177.209 177.300 -0.402 0.000 1.151 178 P CA 0.818 63.270 63.100 -1.080 0.000 0.770 178 P CB 0.120 30.758 31.700 -1.770 0.000 0.786 179 D N -0.634 119.602 120.400 -0.274 0.000 2.354 179 D HA 0.030 4.669 4.640 -0.001 0.000 0.209 179 D C 0.733 177.013 176.300 -0.035 0.000 1.015 179 D CA 0.091 54.018 54.000 -0.122 0.000 0.867 179 D CB -0.022 40.728 40.800 -0.083 0.000 0.933 179 D HN 0.152 nan 8.370 nan 0.000 0.520 180 L N 1.944 123.160 121.223 -0.012 0.000 2.433 180 L HA 0.080 4.420 4.340 -0.001 0.000 0.284 180 L C 1.016 177.958 176.870 0.120 0.000 1.120 180 L CA 0.494 55.362 54.840 0.047 0.000 0.879 180 L CB 0.423 42.492 42.059 0.017 0.000 1.232 180 L HN -0.163 nan 8.230 nan 0.000 0.454 181 Q N 1.776 121.645 119.800 0.114 0.000 2.462 181 Q HA 0.211 4.551 4.340 -0.001 0.000 0.224 181 Q C 0.158 176.290 176.000 0.219 0.000 0.911 181 Q CA 0.588 56.480 55.803 0.147 0.000 0.925 181 Q CB 0.596 29.384 28.738 0.083 0.000 1.063 181 Q HN 0.781 nan 8.270 nan 0.000 0.572 182 S N -1.341 114.459 115.700 0.167 0.000 2.599 182 S HA 0.349 4.819 4.470 -0.001 0.000 0.287 182 S C 0.285 174.929 174.600 0.074 0.000 1.105 182 S CA -0.653 57.661 58.200 0.189 0.000 0.899 182 S CB 1.616 64.886 63.200 0.118 0.000 1.100 182 S HN -0.002 nan 8.310 nan 0.000 0.482 183 M N 1.245 120.858 119.600 0.022 0.000 2.374 183 M HA 0.142 4.622 4.480 -0.001 0.000 0.264 183 M C 1.784 178.111 176.300 0.045 0.000 1.067 183 M CA 1.200 56.493 55.300 -0.012 0.000 1.103 183 M CB -0.949 31.638 32.600 -0.022 0.000 1.402 183 M HN 0.806 nan 8.290 nan 0.000 0.444 184 E N -0.144 120.088 120.200 0.053 0.000 2.110 184 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 184 E C 1.933 178.562 176.600 0.049 0.000 0.988 184 E CA 1.102 57.532 56.400 0.049 0.000 0.804 184 E CB -0.216 29.512 29.700 0.046 0.000 0.745 184 E HN 0.634 nan 8.360 nan 0.000 0.458 185 Q N -0.150 119.681 119.800 0.052 0.000 2.135 185 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 185 Q C 2.137 178.169 176.000 0.054 0.000 0.981 185 Q CA 1.028 56.861 55.803 0.049 0.000 0.856 185 Q CB -0.009 28.759 28.738 0.050 0.000 0.902 185 Q HN 0.258 nan 8.270 nan 0.000 0.425 186 I N 0.089 120.699 120.570 0.066 0.000 2.193 186 I HA -0.216 3.954 4.170 -0.001 0.000 0.240 186 I C 2.315 178.470 176.117 0.063 0.000 1.084 186 I CA 1.284 62.630 61.300 0.077 0.000 1.365 186 I CB -1.121 36.948 38.000 0.115 0.000 1.064 186 I HN 0.203 nan 8.210 nan 0.000 0.410 187 R N 0.984 121.520 120.500 0.061 0.000 2.170 187 R HA -0.145 4.195 4.340 -0.001 0.000 0.242 187 R C 2.065 178.393 176.300 0.047 0.000 1.145 187 R CA 1.219 57.350 56.100 0.052 0.000 0.984 187 R CB -0.004 30.325 30.300 0.048 0.000 0.869 187 R HN 0.339 nan 8.270 nan 0.000 0.455 188 R N -0.018 120.509 120.500 0.045 0.000 2.310 188 R HA 0.118 4.457 4.340 -0.001 0.000 0.202 188 R C 0.038 176.362 176.300 0.040 0.000 0.933 188 R CA -0.156 55.968 56.100 0.040 0.000 1.054 188 R CB 0.314 30.637 30.300 0.037 0.000 0.985 188 R HN 0.088 nan 8.270 nan 0.000 0.489 189 I N 2.195 122.791 120.570 0.044 0.000 2.618 189 I HA -0.009 4.161 4.170 -0.001 0.000 0.284 189 I C 0.688 176.831 176.117 0.042 0.000 1.146 189 I CA 0.566 61.891 61.300 0.043 0.000 1.425 189 I CB 0.139 38.166 38.000 0.045 0.000 1.383 189 I HN -0.008 nan 8.210 nan 0.000 0.562 190 M N 7.020 126.644 119.600 0.040 0.000 2.314 190 M HA 0.420 4.900 4.480 -0.001 0.000 0.342 190 M C 0.109 176.434 176.300 0.043 0.000 1.171 190 M CA -0.226 55.099 55.300 0.041 0.000 1.098 190 M CB 1.305 33.927 32.600 0.036 0.000 1.559 190 M HN 0.431 nan 8.290 nan 0.000 0.459 191 R N 1.625 122.153 120.500 0.047 0.000 2.807 191 R HA 0.623 4.963 4.340 -0.001 0.000 0.276 191 R C -2.387 173.943 176.300 0.049 0.000 0.979 191 R CA -1.657 54.474 56.100 0.052 0.000 0.928 191 R CB 1.229 31.567 30.300 0.063 0.000 1.191 191 R HN 0.481 nan 8.270 nan 0.000 0.471 192 P HA 0.098 nan 4.420 nan 0.000 0.274 192 P C -0.791 176.536 177.300 0.045 0.000 1.237 192 P CA -0.137 62.993 63.100 0.050 0.000 0.793 192 P CB 1.233 32.959 31.700 0.044 0.000 0.977 193 T N 0.136 114.719 114.554 0.049 0.000 3.193 193 T HA 0.352 4.702 4.350 -0.001 0.000 0.332 193 T C -1.539 173.194 174.700 0.055 0.000 1.208 193 T CA -0.727 61.402 62.100 0.048 0.000 1.080 193 T CB 0.867 69.763 68.868 0.046 0.000 1.180 193 T HN 0.540 nan 8.240 nan 0.000 0.469 194 D N 2.330 122.764 120.400 0.056 0.000 2.332 194 D HA 0.451 5.090 4.640 -0.001 0.000 0.252 194 D C -0.089 176.253 176.300 0.069 0.000 1.050 194 D CA -0.717 53.324 54.000 0.068 0.000 0.970 194 D CB 1.023 41.862 40.800 0.066 0.000 1.141 194 D HN 0.303 nan 8.370 nan 0.000 0.485 195 V N 2.241 122.206 119.914 0.085 0.000 2.218 195 V HA 0.178 4.297 4.120 -0.001 0.000 0.261 195 V C -1.106 175.035 176.094 0.078 0.000 1.142 195 V CA -0.890 61.461 62.300 0.085 0.000 0.965 195 V CB 0.430 32.321 31.823 0.114 0.000 1.190 195 V HN 0.618 nan 8.190 nan 0.000 0.478 196 P HA 0.050 nan 4.420 nan 0.000 0.225 196 P C -0.060 177.258 177.300 0.030 0.000 1.156 196 P CA 0.782 63.909 63.100 0.045 0.000 0.787 196 P CB 0.699 32.423 31.700 0.039 0.000 0.802 197 D N -0.058 120.360 120.400 0.030 0.000 2.419 197 D HA 0.149 4.789 4.640 -0.001 0.000 0.234 197 D C 0.269 176.578 176.300 0.014 0.000 1.014 197 D CA -0.508 53.502 54.000 0.016 0.000 0.919 197 D CB 1.405 42.216 40.800 0.018 0.000 1.366 197 D HN 0.193 nan 8.370 nan 0.000 0.490 198 Q N -0.134 119.663 119.800 -0.005 0.000 2.492 198 Q HA 0.482 4.822 4.340 -0.001 0.000 0.238 198 Q C 0.405 176.422 176.000 0.028 0.000 1.045 198 Q CA -0.506 55.291 55.803 -0.010 0.000 0.934 198 Q CB 0.691 29.407 28.738 -0.037 0.000 1.276 198 Q HN 0.645 nan 8.270 nan 0.000 0.521 199 G N -0.257 108.578 108.800 0.057 0.000 2.270 199 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.268 199 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.268 199 G C -0.254 174.690 174.900 0.072 0.000 1.312 199 G CA -0.304 44.833 45.100 0.062 0.000 1.050 199 G HN 0.691 nan 8.290 nan 0.000 0.474 200 L N 0.086 121.337 121.223 0.047 0.000 1.956 200 L HA 0.029 4.369 4.340 -0.001 0.000 0.216 200 L C 2.739 179.653 176.870 0.073 0.000 1.073 200 L CA 3.326 58.195 54.840 0.048 0.000 0.762 200 L CB -0.904 41.177 42.059 0.037 0.000 0.889 200 L HN 0.900 nan 8.230 nan 0.000 0.433 201 L N -0.568 120.698 121.223 0.072 0.000 2.079 201 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 201 L C 2.727 179.667 176.870 0.117 0.000 1.081 201 L CA 2.080 56.969 54.840 0.081 0.000 0.752 201 L CB -1.182 40.918 42.059 0.069 0.000 0.896 201 L HN 0.674 nan 8.230 nan 0.000 0.433 202 C N -0.168 119.213 119.300 0.134 0.000 2.413 202 C HA -0.181 4.279 4.460 -0.001 0.000 0.276 202 C C 2.500 177.648 174.990 0.264 0.000 1.236 202 C CA 1.276 60.417 59.018 0.205 0.000 1.735 202 C CB -1.050 26.756 27.740 0.110 0.000 2.031 202 C HN 0.637 nan 8.230 nan 0.000 0.474 203 D N 0.489 121.007 120.400 0.196 0.000 2.117 203 D HA -0.090 4.550 4.640 -0.001 0.000 0.197 203 D C 2.124 178.536 176.300 0.187 0.000 0.987 203 D CA 1.165 55.303 54.000 0.230 0.000 0.829 203 D CB -0.581 40.346 40.800 0.213 0.000 0.961 203 D HN 0.518 nan 8.370 nan 0.000 0.460 204 L N -0.021 121.276 121.223 0.124 0.000 2.127 204 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 204 L C 2.003 178.895 176.870 0.037 0.000 1.089 204 L CA 0.485 55.373 54.840 0.081 0.000 0.757 204 L CB -0.061 42.045 42.059 0.079 0.000 0.899 204 L HN 0.061 nan 8.230 nan 0.000 0.434 205 L N -2.728 118.521 121.223 0.044 0.000 2.416 205 L HA -0.034 4.306 4.340 -0.001 0.000 0.216 205 L C 1.372 178.054 176.870 -0.312 0.000 1.098 205 L CA 1.452 56.228 54.840 -0.108 0.000 0.840 205 L CB -0.345 41.652 42.059 -0.104 0.000 0.981 205 L HN 0.252 nan 8.230 nan 0.000 0.462 206 W N -1.782 119.457 121.300 -0.101 0.000 2.835 206 W HA 0.243 4.903 4.660 -0.001 0.000 0.278 206 W C 1.385 177.984 176.519 0.132 0.000 1.075 206 W CA 0.149 57.469 57.345 -0.043 0.000 1.439 206 W CB -0.049 29.453 29.460 0.070 0.000 0.927 206 W HN -0.095 nan 8.180 nan 0.000 0.604 207 S N 1.385 117.315 115.700 0.383 0.000 2.576 207 S HA 0.199 4.669 4.470 -0.001 0.000 0.272 207 S C -0.252 174.632 174.600 0.473 0.000 1.352 207 S CA -0.043 58.440 58.200 0.472 0.000 1.021 207 S CB 1.007 64.551 63.200 0.573 0.000 0.887 207 S HN 0.019 nan 8.310 nan 0.000 0.542 208 D N 1.653 122.251 120.400 0.331 0.000 2.601 208 D HA 0.501 5.141 4.640 -0.001 0.000 0.230 208 D C -2.813 173.095 176.300 -0.652 0.000 1.106 208 D CA -1.379 52.606 54.000 -0.025 0.000 0.873 208 D CB 2.139 42.889 40.800 -0.083 0.000 1.515 208 D HN 0.382 nan 8.370 nan 0.000 0.468 209 P HA 0.187 nan 4.420 nan 0.000 0.278 209 P C -0.810 176.081 177.300 -0.682 0.000 1.238 209 P CA -0.197 62.095 63.100 -1.346 0.000 0.794 209 P CB 1.663 32.831 31.700 -0.887 0.000 0.955 210 D N 1.555 121.667 120.400 -0.480 0.000 2.787 210 D HA 0.141 4.781 4.640 -0.001 0.000 0.246 210 D C 0.629 176.841 176.300 -0.146 0.000 1.150 210 D CA -0.505 53.344 54.000 -0.252 0.000 0.864 210 D CB 1.842 42.544 40.800 -0.163 0.000 1.481 210 D HN 0.135 nan 8.370 nan 0.000 0.509 211 K N 1.459 121.814 120.400 -0.074 0.000 2.217 211 K HA -0.051 4.269 4.320 -0.001 0.000 0.202 211 K C 0.880 177.468 176.600 -0.020 0.000 1.051 211 K CA 0.818 57.096 56.287 -0.014 0.000 0.952 211 K CB 0.459 32.976 32.500 0.029 0.000 0.736 211 K HN 0.370 nan 8.250 nan 0.000 0.453 212 D N 0.386 120.769 120.400 -0.028 0.000 2.162 212 D HA -0.048 4.592 4.640 -0.001 0.000 0.203 212 D C 0.546 176.835 176.300 -0.017 0.000 0.967 212 D CA 0.791 54.781 54.000 -0.017 0.000 0.840 212 D CB 0.213 41.006 40.800 -0.011 0.000 0.972 212 D HN -0.077 nan 8.370 nan 0.000 0.482 213 V N 1.312 121.209 119.914 -0.029 0.000 2.667 213 V HA 0.198 4.317 4.120 -0.001 0.000 0.308 213 V C 1.370 177.431 176.094 -0.053 0.000 1.048 213 V CA -0.521 61.763 62.300 -0.027 0.000 0.928 213 V CB 2.604 34.422 31.823 -0.009 0.000 1.004 213 V HN -0.076 nan 8.190 nan 0.000 0.444 214 L N 1.865 123.058 121.223 -0.049 0.000 2.249 214 L HA 0.224 4.564 4.340 -0.001 0.000 0.207 214 L C 1.729 178.523 176.870 -0.128 0.000 1.090 214 L CA 1.361 56.161 54.840 -0.066 0.000 0.802 214 L CB -0.150 41.885 42.059 -0.040 0.000 0.947 214 L HN 0.880 nan 8.230 nan 0.000 0.453 215 G N -1.229 107.493 108.800 -0.130 0.000 3.365 215 G HA2 0.087 4.047 3.960 -0.001 0.000 0.185 215 G HA3 0.087 4.047 3.960 -0.001 0.000 0.185 215 G C -1.369 173.304 174.900 -0.378 0.000 1.565 215 G CA -0.511 44.440 45.100 -0.248 0.000 0.984 215 G HN 0.032 nan 8.290 nan 0.000 0.604 216 W N 0.115 121.432 121.300 0.029 0.000 2.417 216 W HA 0.629 5.288 4.660 -0.001 0.000 0.317 216 W C 0.448 177.007 176.519 0.067 0.000 1.121 216 W CA -0.153 57.212 57.345 0.034 0.000 1.208 216 W CB 1.739 31.151 29.460 -0.080 0.000 1.253 216 W HN 0.632 nan 8.180 nan 0.000 0.533 217 G N 0.959 109.969 108.800 0.349 0.000 2.816 217 G HA2 0.547 4.507 3.960 -0.001 0.000 0.288 217 G HA3 0.547 4.507 3.960 -0.001 0.000 0.288 217 G C -1.383 173.696 174.900 0.299 0.000 1.334 217 G CA -0.959 44.289 45.100 0.247 0.000 0.978 217 G HN 0.414 nan 8.290 nan 0.000 0.493 218 E N 0.737 121.049 120.200 0.186 0.000 2.289 218 E HA 0.132 4.482 4.350 -0.001 0.000 0.278 218 E C -0.510 176.146 176.600 0.093 0.000 1.032 218 E CA -0.458 56.026 56.400 0.140 0.000 0.854 218 E CB 1.284 31.034 29.700 0.084 0.000 1.046 218 E HN 0.319 nan 8.360 nan 0.000 0.409 219 N N 2.759 121.494 118.700 0.059 0.000 2.422 219 N HA 0.015 4.755 4.740 -0.001 0.000 0.266 219 N C -0.173 175.337 175.510 -0.000 0.000 1.007 219 N CA -0.198 52.875 53.050 0.038 0.000 0.941 219 N CB 1.036 39.550 38.487 0.045 0.000 1.115 219 N HN 0.401 nan 8.380 nan 0.000 0.492 220 D N 2.822 123.226 120.400 0.006 0.000 2.309 220 D HA -0.095 4.545 4.640 -0.001 0.000 0.212 220 D C 1.179 177.478 176.300 -0.003 0.000 0.968 220 D CA 0.796 54.794 54.000 -0.002 0.000 0.882 220 D CB 0.345 41.145 40.800 -0.002 0.000 0.918 220 D HN 0.560 nan 8.370 nan 0.000 0.503 221 R N -0.203 120.303 120.500 0.011 0.000 2.237 221 R HA 0.024 4.363 4.340 -0.001 0.000 0.219 221 R C 1.488 177.746 176.300 -0.071 0.000 1.080 221 R CA 0.776 56.889 56.100 0.022 0.000 0.995 221 R CB 0.045 30.425 30.300 0.134 0.000 0.875 221 R HN 0.172 nan 8.270 nan 0.000 0.462 222 G N 0.448 109.185 108.800 -0.106 0.000 2.132 222 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.234 222 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.234 222 G C -0.262 174.484 174.900 -0.258 0.000 0.989 222 G CA 0.091 45.101 45.100 -0.149 0.000 0.676 222 G HN 0.305 nan 8.290 nan 0.000 0.522 223 V N -1.427 118.295 119.914 -0.320 0.000 3.147 223 V HA 0.803 4.922 4.120 -0.001 0.000 0.299 223 V C 0.664 176.528 176.094 -0.384 0.000 1.302 223 V CA 1.217 63.242 62.300 -0.457 0.000 1.015 223 V CB 1.396 32.728 31.823 -0.818 0.000 1.086 223 V HN 2.269 nan 8.190 nan 0.000 0.437 224 S N 2.962 118.377 115.700 -0.475 0.000 3.387 224 S HA -0.126 4.344 4.470 -0.001 0.000 0.633 224 S C -0.720 173.468 174.600 -0.687 0.000 2.641 224 S CA 1.563 59.486 58.200 -0.463 0.000 2.931 224 S CB -1.036 62.179 63.200 0.025 0.000 0.327 224 S HN 1.702 nan 8.310 nan 0.000 1.716 225 F N -0.096 119.956 119.950 0.169 0.000 2.824 225 F HA 0.690 5.216 4.527 -0.001 0.000 0.330 225 F C 0.637 176.626 175.800 0.315 0.000 1.175 225 F CA -0.015 58.124 58.000 0.232 0.000 0.974 225 F CB 1.051 40.233 39.000 0.303 0.000 1.430 225 F HN 0.766 nan 8.300 nan 0.000 0.507 226 T N -0.890 113.981 114.554 0.529 0.000 2.932 226 T HA 0.823 5.173 4.350 -0.001 0.000 0.289 226 T C -1.119 173.770 174.700 0.315 0.000 1.039 226 T CA -0.648 61.613 62.100 0.270 0.000 1.024 226 T CB 1.703 70.605 68.868 0.057 0.000 1.090 226 T HN 0.550 nan 8.240 nan 0.000 0.496 227 F N -1.080 118.852 119.950 -0.030 0.000 2.565 227 F HA 0.878 5.404 4.527 -0.001 0.000 0.313 227 F C 0.111 175.747 175.800 -0.272 0.000 1.091 227 F CA -1.307 56.474 58.000 -0.365 0.000 0.915 227 F CB 1.094 39.741 39.000 -0.589 0.000 1.208 227 F HN 0.927 nan 8.300 nan 0.000 0.453 228 G N 0.236 108.915 108.800 -0.202 0.000 2.557 228 G HA2 0.509 4.469 3.960 -0.001 0.000 0.302 228 G HA3 0.509 4.469 3.960 -0.001 0.000 0.302 228 G C 0.530 175.403 174.900 -0.045 0.000 1.311 228 G CA -0.668 44.351 45.100 -0.136 0.000 1.030 228 G HN 1.093 nan 8.290 nan 0.000 0.509 229 A N -0.979 121.830 122.820 -0.019 0.000 1.940 229 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 229 A C 2.023 179.617 177.584 0.016 0.000 1.176 229 A CA 2.213 54.267 52.037 0.027 0.000 0.631 229 A CB -0.558 18.459 19.000 0.028 0.000 0.814 229 A HN 0.768 nan 8.150 nan 0.000 0.446 230 E N -0.269 119.917 120.200 -0.024 0.000 2.047 230 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 230 E C 1.880 178.459 176.600 -0.035 0.000 0.987 230 E CA 1.379 57.763 56.400 -0.026 0.000 0.799 230 E CB -0.148 29.527 29.700 -0.042 0.000 0.752 230 E HN 0.297 nan 8.360 nan 0.000 0.449 231 V N 0.637 120.482 119.914 -0.115 0.000 2.287 231 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 231 V C 2.439 178.515 176.094 -0.029 0.000 1.053 231 V CA 1.623 63.822 62.300 -0.167 0.000 1.027 231 V CB -0.348 31.162 31.823 -0.522 0.000 0.646 231 V HN 0.233 nan 8.190 nan 0.000 0.447 232 V N 0.173 120.104 119.914 0.028 0.000 2.295 232 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 232 V C 2.696 178.894 176.094 0.173 0.000 1.049 232 V CA 2.031 64.402 62.300 0.119 0.000 1.024 232 V CB -1.227 30.706 31.823 0.182 0.000 0.648 232 V HN 0.571 nan 8.190 nan 0.000 0.447 233 A N -0.102 122.786 122.820 0.114 0.000 1.883 233 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 233 A C 2.295 179.947 177.584 0.112 0.000 1.186 233 A CA 2.203 54.303 52.037 0.105 0.000 0.624 233 A CB -0.498 18.537 19.000 0.057 0.000 0.822 233 A HN 0.556 nan 8.150 nan 0.000 0.444 234 K N -1.681 118.773 120.400 0.091 0.000 2.097 234 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 234 K C 1.800 178.477 176.600 0.127 0.000 1.049 234 K CA 1.587 57.923 56.287 0.082 0.000 0.933 234 K CB -0.348 32.192 32.500 0.067 0.000 0.717 234 K HN 0.532 nan 8.250 nan 0.000 0.442 235 F N 1.906 121.874 119.950 0.029 0.000 2.075 235 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 235 F C 1.803 177.665 175.800 0.105 0.000 1.113 235 F CA 1.312 59.349 58.000 0.062 0.000 1.218 235 F CB -0.268 38.715 39.000 -0.027 0.000 0.984 235 F HN -0.128 nan 8.300 nan 0.000 0.472 236 L N -0.390 120.895 121.223 0.104 0.000 2.012 236 L HA -0.289 4.051 4.340 -0.001 0.000 0.210 236 L C 2.756 179.588 176.870 -0.064 0.000 1.073 236 L CA 1.861 56.701 54.840 0.001 0.000 0.748 236 L CB -1.206 40.936 42.059 0.138 0.000 0.891 236 L HN 0.340 nan 8.230 nan 0.000 0.431 237 H N 0.928 119.951 119.070 -0.079 0.000 2.357 237 H HA -0.185 4.371 4.556 -0.001 0.000 0.301 237 H C 2.235 177.455 175.328 -0.181 0.000 1.082 237 H CA 1.809 57.799 56.048 -0.096 0.000 1.342 237 H CB 0.208 29.933 29.762 -0.061 0.000 1.389 237 H HN 0.225 nan 8.280 nan 0.000 0.511 238 K N -0.087 120.240 120.400 -0.122 0.000 2.103 238 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 238 K C 0.748 176.963 176.600 -0.643 0.000 1.048 238 K CA 1.806 57.872 56.287 -0.369 0.000 0.930 238 K CB -0.032 32.157 32.500 -0.517 0.000 0.716 238 K HN 0.467 nan 8.250 nan 0.000 0.444 239 H N -0.340 118.533 119.070 -0.328 0.000 2.505 239 H HA 0.142 4.697 4.556 -0.001 0.000 0.286 239 H C -0.690 174.486 175.328 -0.252 0.000 1.072 239 H CA -0.013 55.843 56.048 -0.321 0.000 1.141 239 H CB 0.611 30.078 29.762 -0.491 0.000 1.550 239 H HN 0.208 nan 8.280 nan 0.000 0.547 240 D N 1.395 121.671 120.400 -0.206 0.000 2.697 240 D HA -0.180 4.459 4.640 -0.001 0.000 0.238 240 D C -0.751 175.494 176.300 -0.091 0.000 1.152 240 D CA 0.506 54.401 54.000 -0.174 0.000 0.666 240 D CB -0.831 39.881 40.800 -0.147 0.000 1.037 240 D HN 0.422 nan 8.370 nan 0.000 0.423 241 L N 0.155 121.333 121.223 -0.074 0.000 2.319 241 L HA 0.411 4.750 4.340 -0.001 0.000 0.267 241 L C 1.361 178.253 176.870 0.038 0.000 1.011 241 L CA -1.017 53.824 54.840 0.000 0.000 0.818 241 L CB 1.427 43.501 42.059 0.024 0.000 1.316 241 L HN -0.242 nan 8.230 nan 0.000 0.432 242 D N 0.540 120.984 120.400 0.073 0.000 2.423 242 D HA 0.292 4.932 4.640 -0.001 0.000 0.212 242 D C -0.323 176.060 176.300 0.138 0.000 1.060 242 D CA 0.577 54.628 54.000 0.086 0.000 0.872 242 D CB 1.315 42.154 40.800 0.065 0.000 1.012 242 D HN 0.112 nan 8.370 nan 0.000 0.503 243 L N -0.015 121.314 121.223 0.177 0.000 2.710 243 L HA 0.412 4.752 4.340 -0.001 0.000 0.260 243 L C -1.989 175.048 176.870 0.279 0.000 0.993 243 L CA -0.616 54.361 54.840 0.228 0.000 0.877 243 L CB 2.379 44.570 42.059 0.219 0.000 1.461 243 L HN -0.261 nan 8.230 nan 0.000 0.413 244 I N 2.719 123.466 120.570 0.296 0.000 2.378 244 I HA 0.419 4.589 4.170 -0.001 0.000 0.291 244 I C -0.930 175.326 176.117 0.232 0.000 0.992 244 I CA -0.563 60.928 61.300 0.318 0.000 1.154 244 I CB 1.648 39.827 38.000 0.299 0.000 1.315 244 I HN 0.599 nan 8.210 nan 0.000 0.448 245 C N 7.951 127.352 119.300 0.168 0.000 2.301 245 C HA 0.784 5.244 4.460 -0.001 0.000 0.323 245 C C 0.037 175.058 174.990 0.053 0.000 1.265 245 C CA -0.393 58.683 59.018 0.097 0.000 1.503 245 C CB -0.163 27.607 27.740 0.050 0.000 2.195 245 C HN 0.975 nan 8.230 nan 0.000 0.477 246 R N 5.064 125.599 120.500 0.058 0.000 2.947 246 R HA 1.000 5.340 4.340 -0.001 0.000 0.253 246 R C -0.365 175.925 176.300 -0.015 0.000 1.208 246 R CA -0.102 56.003 56.100 0.008 0.000 1.012 246 R CB 0.728 31.050 30.300 0.037 0.000 1.267 246 R HN 0.642 nan 8.270 nan 0.000 0.473 247 A N -1.646 121.108 122.820 -0.110 0.000 3.102 247 A HA 0.510 4.830 4.320 -0.001 0.000 0.183 247 A C 0.071 177.576 177.584 -0.131 0.000 0.985 247 A CA 0.686 52.669 52.037 -0.089 0.000 1.237 247 A CB -0.668 18.275 19.000 -0.095 0.000 1.856 247 A HN 1.038 nan 8.150 nan 0.000 0.670 248 H N -1.283 117.533 119.070 -0.423 0.000 4.723 248 H HA -0.163 4.393 4.556 -0.001 0.000 0.103 248 H C 0.137 175.406 175.328 -0.099 0.000 0.619 248 H CA 2.225 58.055 56.048 -0.362 0.000 1.203 248 H CB -0.947 28.485 29.762 -0.550 0.000 0.604 248 H HN 0.580 nan 8.280 nan 0.000 0.623 249 Q N 0.370 120.101 119.800 -0.116 0.000 2.340 249 Q HA 0.566 4.905 4.340 -0.001 0.000 0.268 249 Q C -0.519 175.221 176.000 -0.432 0.000 1.031 249 Q CA -0.550 55.083 55.803 -0.283 0.000 0.804 249 Q CB 3.086 31.658 28.738 -0.277 0.000 1.286 249 Q HN 0.114 nan 8.270 nan 0.000 0.448 250 V N 3.264 122.668 119.914 -0.850 0.000 2.529 250 V HA 0.132 4.252 4.120 -0.001 0.000 0.292 250 V C 0.189 175.921 176.094 -0.603 0.000 1.028 250 V CA -0.183 61.276 62.300 -1.403 0.000 1.074 250 V CB 0.272 31.219 31.823 -1.461 0.000 0.958 250 V HN 0.546 nan 8.190 nan 0.000 0.481 251 V N 1.599 121.258 119.914 -0.426 0.000 2.680 251 V HA 0.518 4.638 4.120 -0.001 0.000 0.309 251 V C 0.866 176.898 176.094 -0.103 0.000 1.052 251 V CA -0.641 61.569 62.300 -0.151 0.000 0.908 251 V CB 1.740 33.520 31.823 -0.072 0.000 1.001 251 V HN 0.766 nan 8.190 nan 0.000 0.431 252 E N 1.464 121.627 120.200 -0.063 0.000 2.070 252 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 252 E C 0.827 177.397 176.600 -0.050 0.000 1.004 252 E CA 2.193 58.572 56.400 -0.035 0.000 0.805 252 E CB 0.227 29.897 29.700 -0.050 0.000 0.744 252 E HN 0.940 nan 8.360 nan 0.000 0.451 253 D N -1.741 118.580 120.400 -0.131 0.000 2.325 253 D HA 0.134 4.774 4.640 -0.001 0.000 0.225 253 D C 0.969 177.241 176.300 -0.046 0.000 1.096 253 D CA 0.767 54.684 54.000 -0.138 0.000 0.844 253 D CB 0.728 41.334 40.800 -0.323 0.000 0.925 253 D HN 0.406 nan 8.370 nan 0.000 0.513 254 G N 0.644 109.451 108.800 0.011 0.000 2.363 254 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.238 254 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.238 254 G C 0.176 175.161 174.900 0.142 0.000 1.062 254 G CA 0.633 45.812 45.100 0.132 0.000 0.629 254 G HN 0.460 nan 8.290 nan 0.000 0.514 255 Y N -0.241 119.972 120.300 -0.145 0.000 2.553 255 Y HA 0.869 5.419 4.550 -0.001 0.000 0.347 255 Y C -0.686 174.993 175.900 -0.368 0.000 1.019 255 Y CA -1.276 56.647 58.100 -0.294 0.000 1.032 255 Y CB 1.443 39.554 38.460 -0.581 0.000 1.284 255 Y HN 0.350 nan 8.280 nan 0.000 0.466 256 E N 2.107 122.020 120.200 -0.478 0.000 2.381 256 E HA 0.400 4.749 4.350 -0.001 0.000 0.286 256 E C -2.203 174.011 176.600 -0.643 0.000 0.960 256 E CA -0.650 55.377 56.400 -0.622 0.000 0.793 256 E CB 1.627 31.000 29.700 -0.545 0.000 1.225 256 E HN 0.590 nan 8.360 nan 0.000 0.420 257 F N 2.884 122.537 119.950 -0.495 0.000 2.379 257 F HA 0.557 5.084 4.527 -0.001 0.000 0.332 257 F C -0.096 175.328 175.800 -0.627 0.000 1.096 257 F CA 0.144 57.954 58.000 -0.317 0.000 1.105 257 F CB 0.712 39.629 39.000 -0.138 0.000 1.189 257 F HN 0.321 nan 8.300 nan 0.000 0.515 258 F N -0.034 120.028 119.950 0.187 0.000 2.675 258 F HA 0.583 5.109 4.527 -0.001 0.000 0.324 258 F C 0.289 176.149 175.800 0.099 0.000 1.106 258 F CA -1.309 56.740 58.000 0.082 0.000 0.970 258 F CB 1.232 40.230 39.000 -0.004 0.000 1.385 258 F HN 0.486 nan 8.300 nan 0.000 0.489 259 A N 1.434 124.410 122.820 0.259 0.000 2.687 259 A HA -0.202 4.118 4.320 -0.001 0.000 0.299 259 A C 0.442 178.105 177.584 0.132 0.000 1.497 259 A CA 0.941 53.073 52.037 0.158 0.000 0.751 259 A CB -2.474 16.632 19.000 0.177 0.000 1.048 259 A HN 0.899 nan 8.150 nan 0.000 0.464 260 K N -1.661 118.797 120.400 0.097 0.000 3.244 260 K HA -0.225 4.095 4.320 -0.001 0.000 0.270 260 K C 0.628 177.262 176.600 0.057 0.000 1.016 260 K CA 1.237 57.556 56.287 0.054 0.000 0.754 260 K CB -1.903 30.621 32.500 0.039 0.000 1.326 260 K HN 1.148 nan 8.250 nan 0.000 0.465 261 R N -1.524 119.031 120.500 0.091 0.000 3.758 261 R HA -0.321 4.019 4.340 -0.001 0.000 0.299 261 R C 0.318 176.734 176.300 0.193 0.000 1.182 261 R CA 1.599 57.755 56.100 0.094 0.000 0.809 261 R CB -1.507 28.668 30.300 -0.209 0.000 1.249 261 R HN 0.666 nan 8.270 nan 0.000 0.497 262 Q N -0.014 119.920 119.800 0.224 0.000 2.356 262 Q HA 0.247 4.587 4.340 -0.001 0.000 0.205 262 Q C 0.681 176.858 176.000 0.295 0.000 0.901 262 Q CA 0.482 56.420 55.803 0.226 0.000 0.938 262 Q CB 0.642 29.494 28.738 0.189 0.000 1.081 262 Q HN 0.411 nan 8.270 nan 0.000 0.517 263 L N -0.226 121.211 121.223 0.356 0.000 2.445 263 L HA 0.652 4.992 4.340 -0.001 0.000 0.262 263 L C -1.790 175.278 176.870 0.331 0.000 0.974 263 L CA -0.967 54.080 54.840 0.345 0.000 0.822 263 L CB 2.426 44.689 42.059 0.341 0.000 1.339 263 L HN -0.222 nan 8.230 nan 0.000 0.409 264 V N 2.983 123.000 119.914 0.173 0.000 2.656 264 V HA 0.629 4.749 4.120 -0.001 0.000 0.307 264 V C -0.496 175.623 176.094 0.042 0.000 1.051 264 V CA -0.012 62.219 62.300 -0.115 0.000 0.893 264 V CB 2.422 34.019 31.823 -0.377 0.000 0.999 264 V HN 0.893 nan 8.190 nan 0.000 0.426 265 T N 8.034 122.630 114.554 0.070 0.000 2.794 265 T HA 0.631 4.981 4.350 -0.001 0.000 0.280 265 T C -0.530 174.218 174.700 0.079 0.000 0.987 265 T CA -0.225 61.950 62.100 0.125 0.000 0.993 265 T CB 0.968 69.988 68.868 0.252 0.000 0.939 265 T HN 0.521 nan 8.240 nan 0.000 0.449 266 L N 3.306 124.580 121.223 0.085 0.000 2.346 266 L HA 0.702 5.041 4.340 -0.001 0.000 0.276 266 L C -1.074 175.879 176.870 0.138 0.000 1.006 266 L CA -0.971 53.931 54.840 0.104 0.000 0.817 266 L CB 1.623 43.721 42.059 0.066 0.000 1.272 266 L HN 0.584 nan 8.230 nan 0.000 0.421 267 F N 0.936 120.869 119.950 -0.028 0.000 2.585 267 F HA 0.329 4.856 4.527 -0.000 0.000 0.319 267 F C 0.225 176.005 175.800 -0.033 0.000 1.165 267 F CA -0.189 57.771 58.000 -0.067 0.000 0.949 267 F CB 2.063 40.994 39.000 -0.116 0.000 1.218 267 F HN 0.329 nan 8.300 nan 0.000 0.453 268 S N 3.949 119.426 115.700 -0.371 0.000 2.602 268 S HA 0.414 4.883 4.470 -0.001 0.000 0.240 268 S C 0.181 174.666 174.600 -0.191 0.000 0.992 268 S CA 0.074 58.163 58.200 -0.186 0.000 0.971 268 S CB 0.444 63.564 63.200 -0.133 0.000 0.855 268 S HN 0.640 nan 8.310 nan 0.000 0.481 269 A N 3.169 125.797 122.820 -0.320 0.000 2.540 269 A HA 0.626 4.945 4.320 -0.001 0.000 0.340 269 A C -2.925 174.794 177.584 0.226 0.000 1.424 269 A CA -1.844 50.164 52.037 -0.048 0.000 0.940 269 A CB 0.123 19.077 19.000 -0.076 0.000 1.149 269 A HN 0.079 nan 8.150 nan 0.000 0.505 270 P HA -0.028 nan 4.420 nan 0.000 0.266 270 P C 0.442 177.871 177.300 0.215 0.000 1.195 270 P CA 0.216 63.425 63.100 0.182 0.000 0.768 270 P CB 0.267 32.033 31.700 0.109 0.000 0.838 271 N N 1.461 120.291 118.700 0.217 0.000 2.714 271 N HA -0.253 4.486 4.740 -0.001 0.000 0.253 271 N C -0.688 174.983 175.510 0.268 0.000 1.024 271 N CA -0.027 53.151 53.050 0.213 0.000 0.726 271 N CB -0.712 37.858 38.487 0.138 0.000 0.908 271 N HN 0.435 nan 8.380 nan 0.000 0.542 272 Y N 1.553 121.960 120.300 0.179 0.000 2.944 272 Y HA -0.121 4.428 4.550 -0.001 0.000 0.340 272 Y C 1.600 177.555 175.900 0.092 0.000 1.275 272 Y CA 1.472 59.656 58.100 0.139 0.000 1.590 272 Y CB 0.057 38.529 38.460 0.020 0.000 1.218 272 Y HN 0.343 nan 8.280 nan 0.000 0.576 273 L N 5.225 126.278 121.223 -0.284 0.000 4.137 273 L HA -0.482 3.858 4.340 -0.001 0.000 0.421 273 L C 0.860 177.680 176.870 -0.083 0.000 1.162 273 L CA 1.061 55.718 54.840 -0.305 0.000 0.978 273 L CB -0.990 40.733 42.059 -0.560 0.000 1.957 273 L HN 0.874 nan 8.230 nan 0.000 0.978 274 D N -2.620 117.788 120.400 0.013 0.000 3.006 274 D HA -0.216 4.424 4.640 -0.001 0.000 0.208 274 D C 1.149 177.479 176.300 0.050 0.000 1.116 274 D CA 1.432 55.456 54.000 0.040 0.000 0.998 274 D CB -0.740 40.071 40.800 0.019 0.000 1.124 274 D HN 0.427 nan 8.370 nan 0.000 0.413 275 V N -0.754 119.202 119.914 0.070 0.000 2.581 275 V HA 0.008 4.128 4.120 -0.001 0.000 0.240 275 V C 1.197 177.369 176.094 0.129 0.000 1.054 275 V CA 0.660 63.011 62.300 0.085 0.000 1.076 275 V CB -0.186 31.692 31.823 0.091 0.000 0.748 275 V HN 0.051 nan 8.190 nan 0.000 0.474 276 Y N 1.087 121.402 120.300 0.024 0.000 2.357 276 Y HA 0.201 4.750 4.550 -0.001 0.000 0.340 276 Y C 1.070 176.997 175.900 0.046 0.000 1.260 276 Y CA 0.183 58.309 58.100 0.042 0.000 1.425 276 Y CB 0.204 38.716 38.460 0.088 0.000 1.326 276 Y HN 0.093 nan 8.280 nan 0.000 0.580 277 N N 1.304 120.083 118.700 0.132 0.000 2.401 277 N HA 0.066 4.806 4.740 -0.001 0.000 0.264 277 N C -1.163 174.412 175.510 0.107 0.000 1.238 277 N CA -0.420 52.686 53.050 0.093 0.000 0.889 277 N CB -0.376 38.126 38.487 0.025 0.000 1.196 277 N HN 0.683 nan 8.380 nan 0.000 0.511 278 N N -0.266 118.543 118.700 0.182 0.000 2.444 278 N HA 0.343 5.083 4.740 -0.001 0.000 0.255 278 N C -0.170 175.419 175.510 0.131 0.000 1.255 278 N CA -0.569 52.570 53.050 0.148 0.000 0.933 278 N CB 1.001 39.588 38.487 0.166 0.000 1.143 278 N HN 0.043 nan 8.380 nan 0.000 0.453 279 A N 0.170 123.049 122.820 0.098 0.000 2.256 279 A HA 0.753 5.073 4.320 -0.001 0.000 0.318 279 A C 0.366 178.032 177.584 0.136 0.000 1.103 279 A CA -0.358 51.735 52.037 0.094 0.000 0.860 279 A CB 0.296 19.333 19.000 0.062 0.000 1.182 279 A HN 0.858 nan 8.150 nan 0.000 0.501 280 G N -1.362 107.507 108.800 0.115 0.000 2.432 280 G HA2 0.721 4.680 3.960 -0.001 0.000 0.331 280 G HA3 0.721 4.680 3.960 -0.001 0.000 0.331 280 G C -0.505 174.458 174.900 0.104 0.000 1.170 280 G CA 0.135 45.309 45.100 0.122 0.000 0.943 280 G HN 1.518 nan 8.290 nan 0.000 0.483 281 A N 1.059 123.950 122.820 0.118 0.000 2.527 281 A HA 0.879 5.199 4.320 -0.001 0.000 0.293 281 A C -0.807 176.836 177.584 0.098 0.000 1.117 281 A CA -0.762 51.360 52.037 0.143 0.000 0.723 281 A CB 2.073 21.221 19.000 0.247 0.000 1.313 281 A HN 1.018 nan 8.150 nan 0.000 0.411 282 M N 1.701 121.367 119.600 0.110 0.000 2.326 282 M HA 0.630 5.110 4.480 -0.001 0.000 0.292 282 M C -1.550 174.773 176.300 0.038 0.000 1.081 282 M CA -0.414 54.911 55.300 0.043 0.000 0.919 282 M CB 1.759 34.382 32.600 0.038 0.000 1.634 282 M HN 0.850 nan 8.290 nan 0.000 0.451 283 M N 3.994 123.573 119.600 -0.036 0.000 2.149 283 M HA 0.414 4.893 4.480 -0.001 0.000 0.342 283 M C -1.246 174.897 176.300 -0.261 0.000 1.068 283 M CA -0.103 55.073 55.300 -0.207 0.000 0.991 283 M CB 1.509 33.989 32.600 -0.200 0.000 1.596 283 M HN 0.749 nan 8.290 nan 0.000 0.439 284 S N 3.853 119.367 115.700 -0.311 0.000 2.508 284 S HA 0.632 5.102 4.470 -0.001 0.000 0.284 284 S C -1.310 173.130 174.600 -0.267 0.000 1.192 284 S CA -0.669 57.374 58.200 -0.262 0.000 1.070 284 S CB 1.409 64.474 63.200 -0.224 0.000 1.004 284 S HN 0.682 nan 8.310 nan 0.000 0.493 285 V N 5.321 125.107 119.914 -0.214 0.000 2.483 285 V HA 0.551 4.670 4.120 -0.001 0.000 0.297 285 V C -1.028 174.981 176.094 -0.141 0.000 1.027 285 V CA -0.793 61.402 62.300 -0.175 0.000 0.855 285 V CB 1.610 33.344 31.823 -0.149 0.000 0.995 285 V HN 1.057 nan 8.190 nan 0.000 0.424 286 D N 4.920 125.247 120.400 -0.121 0.000 2.432 286 D HA 0.273 4.913 4.640 -0.001 0.000 0.258 286 D C 1.026 177.280 176.300 -0.077 0.000 1.146 286 D CA -0.378 53.563 54.000 -0.098 0.000 1.015 286 D CB 0.707 41.453 40.800 -0.090 0.000 1.107 286 D HN 0.522 nan 8.370 nan 0.000 0.529 287 E N -0.398 119.764 120.200 -0.065 0.000 2.267 287 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 287 E C 1.280 177.853 176.600 -0.044 0.000 0.998 287 E CA 1.541 57.910 56.400 -0.051 0.000 0.830 287 E CB -1.245 28.429 29.700 -0.043 0.000 0.751 287 E HN 0.672 nan 8.360 nan 0.000 0.491 288 T N -0.774 113.752 114.554 -0.046 0.000 3.272 288 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 288 T C 1.033 175.709 174.700 -0.040 0.000 1.082 288 T CA -0.061 62.016 62.100 -0.039 0.000 0.968 288 T CB -0.385 68.461 68.868 -0.037 0.000 1.015 288 T HN 0.093 nan 8.240 nan 0.000 0.563 289 L N 0.088 121.283 121.223 -0.047 0.000 3.839 289 L HA -0.145 4.194 4.340 -0.001 0.000 0.416 289 L C 0.150 176.990 176.870 -0.050 0.000 1.195 289 L CA 0.742 55.554 54.840 -0.046 0.000 0.946 289 L CB -1.524 40.517 42.059 -0.030 0.000 1.891 289 L HN 0.768 nan 8.230 nan 0.000 0.963 290 M N -0.148 119.413 119.600 -0.065 0.000 2.144 290 M HA 0.349 4.828 4.480 -0.001 0.000 0.356 290 M C -0.099 176.132 176.300 -0.116 0.000 1.217 290 M CA -0.197 55.061 55.300 -0.071 0.000 1.087 290 M CB 0.773 33.334 32.600 -0.065 0.000 1.609 290 M HN 0.324 nan 8.290 nan 0.000 0.467 291 C N 3.142 122.363 119.300 -0.131 0.000 2.388 291 C HA 0.705 5.165 4.460 -0.001 0.000 0.362 291 C C 0.216 174.990 174.990 -0.360 0.000 1.266 291 C CA -0.216 58.647 59.018 -0.258 0.000 2.028 291 C CB 1.025 28.627 27.740 -0.230 0.000 2.440 291 C HN 0.877 nan 8.230 nan 0.000 0.547 292 S N 1.892 117.273 115.700 -0.533 0.000 2.549 292 S HA 0.811 5.281 4.470 -0.001 0.000 0.280 292 S C -1.466 172.693 174.600 -0.735 0.000 1.109 292 S CA -0.423 57.487 58.200 -0.484 0.000 0.905 292 S CB 0.624 63.679 63.200 -0.242 0.000 1.081 292 S HN 0.468 nan 8.310 nan 0.000 0.477 293 F N 2.240 122.066 119.950 -0.206 0.000 2.458 293 F HA 0.500 5.027 4.527 -0.001 0.000 0.336 293 F C 0.446 176.177 175.800 -0.114 0.000 1.114 293 F CA -0.524 57.300 58.000 -0.293 0.000 0.987 293 F CB 1.929 40.471 39.000 -0.763 0.000 1.130 293 F HN 0.457 nan 8.300 nan 0.000 0.458 294 Q N 4.137 124.020 119.800 0.138 0.000 2.368 294 Q HA 0.526 4.866 4.340 -0.001 0.000 0.263 294 Q C -0.656 175.488 176.000 0.240 0.000 1.009 294 Q CA -0.404 55.560 55.803 0.269 0.000 0.818 294 Q CB 2.218 31.139 28.738 0.305 0.000 1.239 294 Q HN 0.592 nan 8.270 nan 0.000 0.464 295 I N 2.524 123.205 120.570 0.185 0.000 2.532 295 I HA 0.231 4.401 4.170 -0.001 0.000 0.292 295 I C -0.524 175.544 176.117 -0.083 0.000 1.014 295 I CA -0.846 60.509 61.300 0.091 0.000 1.340 295 I CB 1.006 39.077 38.000 0.119 0.000 1.422 295 I HN 0.372 nan 8.210 nan 0.000 0.528 296 L N 6.597 127.788 121.223 -0.054 0.000 2.388 296 L HA 0.366 4.705 4.340 -0.001 0.000 0.267 296 L C -0.422 176.425 176.870 -0.039 0.000 0.995 296 L CA -0.367 54.404 54.840 -0.115 0.000 0.864 296 L CB 0.612 42.626 42.059 -0.075 0.000 1.216 296 L HN 0.408 nan 8.230 nan 0.000 0.430 297 K N 5.697 126.066 120.400 -0.051 0.000 2.355 297 K HA 0.320 4.639 4.320 -0.001 0.000 0.270 297 K C -2.098 174.509 176.600 0.012 0.000 1.003 297 K CA -1.314 54.968 56.287 -0.007 0.000 0.957 297 K CB 0.052 32.545 32.500 -0.012 0.000 0.939 297 K HN 0.457 nan 8.250 nan 0.000 0.482 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 63.131 63.100 0.051 0.000 0.800 298 P CB 0.000 31.741 31.700 0.068 0.000 0.726