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 2hv7_1_F DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAGSQGVWG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.335 175.510 -0.292 0.000 1.280 22 N CA 0.000 52.931 53.050 -0.199 0.000 0.885 22 N CB 0.000 38.351 38.487 -0.227 0.000 1.341 23 F N 2.126 122.095 119.950 0.032 0.000 2.440 23 F HA 0.721 5.242 4.527 -0.011 0.000 0.328 23 F C 0.517 176.343 175.800 0.043 0.000 1.070 23 F CA -0.769 57.254 58.000 0.038 0.000 1.011 23 F CB 1.145 40.161 39.000 0.026 0.000 1.226 23 F HN 0.021 nan 8.300 nan 0.000 0.491 24 I N 0.471 121.204 120.570 0.271 0.000 2.913 24 I HA 0.383 4.546 4.170 -0.011 0.000 0.302 24 I C -1.249 174.940 176.117 0.120 0.000 1.246 24 I CA -1.208 60.189 61.300 0.160 0.000 1.010 24 I CB 2.050 40.128 38.000 0.130 0.000 1.259 24 I HN 0.139 nan 8.210 nan 0.000 0.434 25 I N 3.987 124.600 120.570 0.071 0.000 2.581 25 I HA 0.194 4.357 4.170 -0.011 0.000 0.285 25 I C -2.077 174.050 176.117 0.016 0.000 1.129 25 I CA -1.966 59.347 61.300 0.022 0.000 1.397 25 I CB -0.560 37.446 38.000 0.011 0.000 1.399 25 I HN 0.330 nan 8.210 nan 0.000 0.537 26 P HA 0.174 nan 4.420 nan 0.000 0.271 26 P C -0.653 176.626 177.300 -0.034 0.000 1.220 26 P CA -0.247 62.827 63.100 -0.045 0.000 0.768 26 P CB 0.431 31.974 31.700 -0.261 0.000 0.848 27 K N 1.491 121.938 120.400 0.078 0.000 2.258 27 K HA 0.548 4.861 4.320 -0.011 0.000 0.236 27 K C -0.369 176.339 176.600 0.181 0.000 1.008 27 K CA -1.319 55.032 56.287 0.105 0.000 0.869 27 K CB 1.575 34.149 32.500 0.123 0.000 1.171 27 K HN 0.077 nan 8.250 nan 0.000 0.447 28 K N 0.738 121.238 120.400 0.167 0.000 2.339 28 K HA 0.020 4.333 4.320 -0.011 0.000 0.286 28 K C -0.213 176.459 176.600 0.121 0.000 1.050 28 K CA -0.043 56.342 56.287 0.165 0.000 0.956 28 K CB 0.688 33.278 32.500 0.149 0.000 0.990 28 K HN 0.634 nan 8.250 nan 0.000 0.475 29 E N 3.523 123.726 120.200 0.005 0.000 2.541 29 E HA 0.133 4.476 4.350 -0.011 0.000 0.219 29 E C -0.273 176.018 176.600 -0.515 0.000 0.922 29 E CA 0.089 56.358 56.400 -0.218 0.000 1.095 29 E CB 0.527 30.009 29.700 -0.362 0.000 1.112 29 E HN 0.577 nan 8.360 nan 0.000 0.516 30 I N 2.261 122.531 120.570 -0.501 0.000 2.307 30 I HA 0.165 4.328 4.170 -0.011 0.000 0.289 30 I C 1.024 176.904 176.117 -0.396 0.000 1.021 30 I CA -0.205 60.888 61.300 -0.345 0.000 1.224 30 I CB 0.666 38.540 38.000 -0.210 0.000 1.376 30 I HN -0.029 nan 8.210 nan 0.000 0.470 31 H N 2.827 121.984 119.070 0.144 0.000 2.657 31 H HA 0.175 4.725 4.556 -0.011 0.000 0.262 31 H C 0.841 176.295 175.328 0.211 0.000 0.965 31 H CA 0.441 56.582 56.048 0.155 0.000 1.184 31 H CB 0.856 30.666 29.762 0.080 0.000 1.443 31 H HN 0.545 nan 8.280 nan 0.000 0.462 32 T N -1.545 113.139 114.554 0.217 0.000 2.940 32 T HA 0.371 4.715 4.350 -0.011 0.000 0.288 32 T C 1.516 176.098 174.700 -0.196 0.000 1.045 32 T CA -0.514 61.573 62.100 -0.021 0.000 1.018 32 T CB 1.981 70.837 68.868 -0.020 0.000 1.151 32 T HN -0.173 nan 8.240 nan 0.000 0.529 33 V N 1.291 120.911 119.914 -0.490 0.000 2.295 33 V HA -0.030 4.083 4.120 -0.011 0.000 0.246 33 V C -0.596 175.411 176.094 -0.145 0.000 1.049 33 V CA 1.494 63.525 62.300 -0.449 0.000 1.024 33 V CB -1.924 29.640 31.823 -0.431 0.000 0.648 33 V HN 0.751 nan 8.190 nan 0.000 0.447 34 P HA -0.152 nan 4.420 nan 0.000 0.221 34 P C 0.976 178.273 177.300 -0.005 0.000 1.141 34 P CA 1.412 64.486 63.100 -0.043 0.000 0.794 34 P CB -0.106 31.573 31.700 -0.036 0.000 0.764 35 D N -1.815 118.598 120.400 0.022 0.000 2.234 35 D HA -0.039 4.595 4.640 -0.011 0.000 0.205 35 D C 1.873 178.222 176.300 0.080 0.000 0.962 35 D CA 0.770 54.798 54.000 0.046 0.000 0.855 35 D CB -0.337 40.494 40.800 0.051 0.000 0.951 35 D HN 0.102 nan 8.370 nan 0.000 0.500 36 M N 0.754 120.426 119.600 0.119 0.000 2.143 36 M HA -0.122 4.352 4.480 -0.011 0.000 0.258 36 M C 2.268 178.636 176.300 0.113 0.000 1.071 36 M CA 1.152 56.562 55.300 0.183 0.000 1.088 36 M CB -1.682 31.014 32.600 0.160 0.000 1.360 36 M HN 0.003 nan 8.290 nan 0.000 0.404 37 G N 2.056 110.875 108.800 0.031 0.000 2.721 37 G HA2 -0.321 3.633 3.960 -0.011 0.000 0.218 37 G HA3 -0.321 3.633 3.960 -0.011 0.000 0.218 37 G C 1.406 176.286 174.900 -0.033 0.000 1.265 37 G CA 1.830 46.917 45.100 -0.022 0.000 0.796 37 G HN 0.670 nan 8.290 nan 0.000 0.620 38 K N -0.189 120.208 120.400 -0.005 0.000 2.360 38 K HA -0.067 4.247 4.320 -0.011 0.000 0.201 38 K C 2.182 178.788 176.600 0.009 0.000 1.046 38 K CA 1.223 57.500 56.287 -0.017 0.000 0.945 38 K CB -0.391 32.096 32.500 -0.021 0.000 0.750 38 K HN 0.685 nan 8.250 nan 0.000 0.464 39 W N 2.366 123.573 121.300 -0.156 0.000 2.408 39 W HA -0.105 4.549 4.660 -0.011 0.000 0.311 39 W C 0.977 177.373 176.519 -0.204 0.000 1.190 39 W CA 1.058 58.324 57.345 -0.132 0.000 1.321 39 W CB -0.040 29.374 29.460 -0.077 0.000 1.143 39 W HN -0.019 nan 8.180 nan 0.000 0.501 40 K N 0.507 120.565 120.400 -0.570 0.000 2.360 40 K HA -0.183 4.131 4.320 -0.011 0.000 0.201 40 K C 1.517 177.723 176.600 -0.657 0.000 1.046 40 K CA 1.567 57.233 56.287 -1.035 0.000 0.945 40 K CB -0.160 31.938 32.500 -0.669 0.000 0.750 40 K HN 0.301 nan 8.250 nan 0.000 0.464 41 R N 0.017 120.325 120.500 -0.319 0.000 2.613 41 R HA 0.116 4.449 4.340 -0.011 0.000 0.361 41 R C -0.037 176.219 176.300 -0.073 0.000 1.072 41 R CA -0.306 55.701 56.100 -0.156 0.000 1.089 41 R CB 0.409 30.651 30.300 -0.097 0.000 1.343 41 R HN -0.082 nan 8.270 nan 0.000 0.571 42 S N -0.658 114.996 115.700 -0.077 0.000 2.610 42 S HA 0.077 4.540 4.470 -0.011 0.000 0.273 42 S C 0.954 175.569 174.600 0.026 0.000 1.274 42 S CA -0.719 57.482 58.200 0.001 0.000 1.023 42 S CB 1.994 65.248 63.200 0.091 0.000 0.962 42 S HN 0.267 nan 8.310 nan 0.000 0.523 43 Q N 2.168 121.962 119.800 -0.009 0.000 2.077 43 Q HA -0.126 4.208 4.340 -0.011 0.000 0.206 43 Q C 2.229 178.277 176.000 0.080 0.000 0.989 43 Q CA 2.519 58.326 55.803 0.007 0.000 0.853 43 Q CB -1.119 27.551 28.738 -0.114 0.000 0.907 43 Q HN 0.987 nan 8.270 nan 0.000 0.418 44 A N -0.470 122.458 122.820 0.180 0.000 1.884 44 A HA -0.267 4.046 4.320 -0.011 0.000 0.219 44 A C 2.059 179.745 177.584 0.170 0.000 1.197 44 A CA 1.835 54.065 52.037 0.321 0.000 0.637 44 A CB -1.388 18.035 19.000 0.705 0.000 0.827 44 A HN 0.701 nan 8.150 nan 0.000 0.450 45 Y N 0.341 120.524 120.300 -0.195 0.000 2.224 45 Y HA -0.091 4.453 4.550 -0.010 0.000 0.289 45 Y C 2.576 178.343 175.900 -0.222 0.000 1.146 45 Y CA 1.439 59.176 58.100 -0.604 0.000 1.182 45 Y CB -0.317 37.502 38.460 -1.068 0.000 0.983 45 Y HN 0.320 nan 8.280 nan 0.000 0.524 46 A N -0.374 122.424 122.820 -0.036 0.000 1.903 46 A HA -0.077 4.237 4.320 -0.011 0.000 0.213 46 A C 1.851 179.424 177.584 -0.018 0.000 1.185 46 A CA 1.461 53.479 52.037 -0.032 0.000 0.628 46 A CB -0.682 18.343 19.000 0.042 0.000 0.830 46 A HN 0.451 nan 8.150 nan 0.000 0.446 47 D N -1.394 119.029 120.400 0.037 0.000 2.104 47 D HA -0.184 4.450 4.640 -0.011 0.000 0.194 47 D C 1.662 178.016 176.300 0.090 0.000 0.994 47 D CA 1.762 55.799 54.000 0.062 0.000 0.830 47 D CB -0.376 40.471 40.800 0.079 0.000 0.959 47 D HN 0.627 nan 8.370 nan 0.000 0.452 48 Y N 0.366 120.646 120.300 -0.033 0.000 2.176 48 Y HA -0.098 4.446 4.550 -0.010 0.000 0.291 48 Y C 2.235 178.144 175.900 0.014 0.000 1.122 48 Y CA 0.848 58.966 58.100 0.030 0.000 1.128 48 Y CB -0.322 38.169 38.460 0.052 0.000 1.005 48 Y HN -0.103 nan 8.280 nan 0.000 0.509 49 I N 0.816 121.369 120.570 -0.029 0.000 2.208 49 I HA -0.194 3.969 4.170 -0.011 0.000 0.245 49 I C 2.389 178.460 176.117 -0.077 0.000 1.097 49 I CA 2.107 63.327 61.300 -0.134 0.000 1.363 49 I CB -0.982 36.749 38.000 -0.447 0.000 1.051 49 I HN 0.351 nan 8.210 nan 0.000 0.413 50 G N -0.350 108.418 108.800 -0.053 0.000 2.418 50 G HA2 -0.338 3.616 3.960 -0.011 0.000 0.217 50 G HA3 -0.338 3.616 3.960 -0.011 0.000 0.217 50 G C 1.669 176.569 174.900 0.001 0.000 1.158 50 G CA 0.873 45.965 45.100 -0.015 0.000 0.771 50 G HN 0.466 nan 8.290 nan 0.000 0.545 51 F N 1.489 121.355 119.950 -0.141 0.000 2.126 51 F HA -0.092 4.429 4.527 -0.010 0.000 0.299 51 F C 2.382 178.097 175.800 -0.142 0.000 1.096 51 F CA 0.845 58.749 58.000 -0.160 0.000 1.255 51 F CB -0.065 38.813 39.000 -0.203 0.000 0.997 51 F HN 0.012 nan 8.300 nan 0.000 0.479 52 I N 0.405 120.880 120.570 -0.159 0.000 2.179 52 I HA -0.290 3.873 4.170 -0.011 0.000 0.242 52 I C 2.496 178.614 176.117 0.002 0.000 1.088 52 I CA 1.378 62.649 61.300 -0.049 0.000 1.357 52 I CB -1.544 36.455 38.000 -0.003 0.000 1.051 52 I HN 0.245 nan 8.210 nan 0.000 0.409 53 L N 0.060 121.261 121.223 -0.036 0.000 2.217 53 L HA -0.139 4.194 4.340 -0.011 0.000 0.211 53 L C 2.481 179.291 176.870 -0.099 0.000 1.107 53 L CA 1.312 56.138 54.840 -0.023 0.000 0.783 53 L CB -0.863 41.192 42.059 -0.008 0.000 0.919 53 L HN 0.312 nan 8.230 nan 0.000 0.442 54 T N -0.499 113.954 114.554 -0.169 0.000 2.737 54 T HA -0.134 4.209 4.350 -0.011 0.000 0.265 54 T C 1.938 176.447 174.700 -0.320 0.000 1.038 54 T CA 0.962 62.939 62.100 -0.205 0.000 1.144 54 T CB -0.387 68.368 68.868 -0.187 0.000 0.866 54 T HN 0.170 nan 8.240 nan 0.000 0.434 55 L N 1.286 122.206 121.223 -0.505 0.000 2.093 55 L HA -0.023 4.310 4.340 -0.011 0.000 0.208 55 L C 2.742 179.241 176.870 -0.618 0.000 1.085 55 L CA 1.230 55.649 54.840 -0.701 0.000 0.755 55 L CB -0.749 40.646 42.059 -1.106 0.000 0.904 55 L HN 0.286 nan 8.230 nan 0.000 0.435 56 N N 0.366 118.852 118.700 -0.356 0.000 2.061 56 N HA -0.295 4.439 4.740 -0.011 0.000 0.193 56 N C 1.815 177.250 175.510 -0.125 0.000 1.030 56 N CA 1.680 54.673 53.050 -0.095 0.000 0.856 56 N CB 0.034 38.600 38.487 0.131 0.000 1.023 56 N HN 0.183 nan 8.380 nan 0.000 0.424 57 E N -0.813 119.305 120.200 -0.138 0.000 2.208 57 E HA 0.059 4.402 4.350 -0.011 0.000 0.193 57 E C 1.824 178.320 176.600 -0.173 0.000 0.988 57 E CA 1.165 57.496 56.400 -0.115 0.000 0.828 57 E CB -0.733 28.914 29.700 -0.088 0.000 0.763 57 E HN 0.466 nan 8.360 nan 0.000 0.478 58 G N 0.006 108.651 108.800 -0.258 0.000 2.443 58 G HA2 -0.160 3.794 3.960 -0.011 0.000 0.219 58 G HA3 -0.160 3.794 3.960 -0.011 0.000 0.219 58 G C 1.486 176.156 174.900 -0.385 0.000 1.131 58 G CA 1.091 46.007 45.100 -0.307 0.000 0.775 58 G HN 0.330 nan 8.290 nan 0.000 0.547 59 V N -2.145 117.525 119.914 -0.405 0.000 3.471 59 V HA 0.339 4.452 4.120 -0.011 0.000 0.258 59 V C 1.134 177.111 176.094 -0.195 0.000 1.192 59 V CA -0.045 62.001 62.300 -0.424 0.000 1.116 59 V CB -0.540 31.018 31.823 -0.441 0.000 0.792 59 V HN 0.176 nan 8.190 nan 0.000 0.459 60 K N 1.810 122.128 120.400 -0.137 0.000 2.472 60 K HA 0.013 4.327 4.320 -0.011 0.000 0.269 60 K C 1.358 177.914 176.600 -0.073 0.000 1.056 60 K CA 1.251 57.499 56.287 -0.064 0.000 1.158 60 K CB -0.528 31.941 32.500 -0.053 0.000 0.821 60 K HN 0.955 nan 8.250 nan 0.000 0.486 61 G N 3.220 112.015 108.800 -0.009 0.000 2.186 61 G HA2 -0.343 3.611 3.960 -0.011 0.000 0.266 61 G HA3 -0.343 3.611 3.960 -0.011 0.000 0.266 61 G C -0.264 174.638 174.900 0.003 0.000 0.982 61 G CA 0.932 46.041 45.100 0.015 0.000 0.670 61 G HN 0.615 nan 8.290 nan 0.000 0.533 62 K N 0.576 120.936 120.400 -0.067 0.000 2.156 62 K HA 0.466 4.780 4.320 -0.011 0.000 0.271 62 K C 0.592 177.249 176.600 0.094 0.000 0.995 62 K CA -0.645 55.532 56.287 -0.182 0.000 0.890 62 K CB 1.167 33.301 32.500 -0.611 0.000 1.073 62 K HN 0.172 nan 8.250 nan 0.000 0.454 63 K N 2.218 122.679 120.400 0.103 0.000 2.126 63 K HA 0.118 4.431 4.320 -0.011 0.000 0.257 63 K C 1.200 177.670 176.600 -0.216 0.000 1.007 63 K CA -0.312 55.875 56.287 -0.166 0.000 0.928 63 K CB 0.681 33.068 32.500 -0.188 0.000 1.013 63 K HN 0.453 nan 8.250 nan 0.000 0.473 64 L N 1.192 122.049 121.223 -0.610 0.000 2.081 64 L HA -0.227 4.106 4.340 -0.011 0.000 0.212 64 L C 1.973 178.753 176.870 -0.151 0.000 1.080 64 L CA 1.680 56.090 54.840 -0.717 0.000 0.754 64 L CB -0.524 41.196 42.059 -0.564 0.000 0.893 64 L HN 0.812 nan 8.230 nan 0.000 0.433 65 T N -2.896 111.606 114.554 -0.087 0.000 3.361 65 T HA -0.037 4.306 4.350 -0.011 0.000 0.251 65 T C 0.322 175.093 174.700 0.119 0.000 1.131 65 T CA -0.305 61.799 62.100 0.007 0.000 1.001 65 T CB -0.780 68.053 68.868 -0.058 0.000 1.003 65 T HN -0.032 nan 8.240 nan 0.000 0.558 66 F N 2.788 122.810 119.950 0.121 0.000 2.484 66 F HA 0.217 4.741 4.527 -0.005 0.000 0.360 66 F C 0.710 176.608 175.800 0.163 0.000 1.101 66 F CA -1.016 57.096 58.000 0.187 0.000 1.251 66 F CB 0.464 39.660 39.000 0.327 0.000 1.132 66 F HN 0.110 nan 8.300 nan 0.000 0.570 67 E N 5.933 125.924 120.200 -0.348 0.000 2.220 67 E HA 0.058 4.401 4.350 -0.011 0.000 0.272 67 E C -1.369 175.199 176.600 -0.054 0.000 1.099 67 E CA 0.144 56.374 56.400 -0.283 0.000 0.907 67 E CB 0.297 29.801 29.700 -0.326 0.000 1.022 67 E HN 0.487 nan 8.360 nan 0.000 0.428 68 Y N 0.449 120.786 120.300 0.062 0.000 2.576 68 Y HA 0.503 5.048 4.550 -0.008 0.000 0.346 68 Y C -0.120 175.803 175.900 0.038 0.000 1.018 68 Y CA -1.758 56.394 58.100 0.088 0.000 1.050 68 Y CB 0.621 39.163 38.460 0.136 0.000 1.280 68 Y HN 0.099 nan 8.280 nan 0.000 0.474 69 R N 1.407 122.049 120.500 0.238 0.000 2.537 69 R HA 0.231 4.565 4.340 -0.011 0.000 0.281 69 R C -1.152 175.287 176.300 0.233 0.000 0.988 69 R CA -0.101 56.090 56.100 0.152 0.000 1.077 69 R CB 0.339 30.701 30.300 0.103 0.000 0.932 69 R HN 0.628 nan 8.270 nan 0.000 0.409 70 V N 2.396 122.387 119.914 0.127 0.000 2.376 70 V HA 0.141 4.254 4.120 -0.011 0.000 0.287 70 V C 0.566 176.707 176.094 0.077 0.000 1.015 70 V CA -0.545 61.836 62.300 0.136 0.000 0.834 70 V CB 1.627 33.509 31.823 0.099 0.000 1.001 70 V HN 0.772 nan 8.190 nan 0.000 0.428 71 S N 2.571 118.314 115.700 0.072 0.000 2.652 71 S HA 0.267 4.731 4.470 -0.011 0.000 0.270 71 S C 1.180 175.806 174.600 0.043 0.000 1.243 71 S CA -0.216 58.011 58.200 0.046 0.000 0.999 71 S CB 1.524 64.745 63.200 0.035 0.000 0.973 71 S HN 0.873 nan 8.310 nan 0.000 0.544 72 E N 1.791 122.010 120.200 0.032 0.000 2.118 72 E HA -0.134 4.210 4.350 -0.011 0.000 0.195 72 E C 2.053 178.673 176.600 0.033 0.000 0.992 72 E CA 1.496 57.914 56.400 0.030 0.000 0.804 72 E CB -0.342 29.372 29.700 0.023 0.000 0.741 72 E HN 0.728 nan 8.360 nan 0.000 0.458 73 A N 0.862 123.699 122.820 0.029 0.000 1.908 73 A HA -0.203 4.110 4.320 -0.011 0.000 0.218 73 A C 2.078 179.687 177.584 0.041 0.000 1.181 73 A CA 1.318 53.371 52.037 0.026 0.000 0.627 73 A CB -0.547 18.458 19.000 0.009 0.000 0.818 73 A HN 0.262 nan 8.150 nan 0.000 0.445 74 I N 0.321 120.922 120.570 0.052 0.000 2.163 74 I HA -0.253 3.911 4.170 -0.011 0.000 0.243 74 I C 2.372 178.541 176.117 0.086 0.000 1.085 74 I CA 1.806 63.152 61.300 0.077 0.000 1.347 74 I CB -1.700 36.358 38.000 0.096 0.000 1.044 74 I HN 0.495 nan 8.210 nan 0.000 0.408 75 E N 0.507 120.749 120.200 0.071 0.000 2.085 75 E HA -0.229 4.115 4.350 -0.011 0.000 0.194 75 E C 2.012 178.646 176.600 0.057 0.000 0.994 75 E CA 1.030 57.467 56.400 0.061 0.000 0.801 75 E CB -0.073 29.654 29.700 0.045 0.000 0.743 75 E HN 0.342 nan 8.360 nan 0.000 0.453 76 K N 0.477 120.908 120.400 0.053 0.000 2.283 76 K HA -0.052 4.262 4.320 -0.011 0.000 0.202 76 K C 2.053 178.697 176.600 0.072 0.000 1.048 76 K CA 0.687 57.005 56.287 0.051 0.000 0.948 76 K CB -0.100 32.426 32.500 0.042 0.000 0.742 76 K HN 0.218 nan 8.250 nan 0.000 0.458 77 L N 0.017 121.297 121.223 0.096 0.000 2.307 77 L HA -0.044 4.289 4.340 -0.011 0.000 0.211 77 L C 2.151 179.111 176.870 0.149 0.000 1.099 77 L CA 0.169 55.099 54.840 0.150 0.000 0.816 77 L CB -0.109 42.056 42.059 0.176 0.000 0.952 77 L HN -0.176 nan 8.230 nan 0.000 0.455 78 V N 0.096 120.080 119.914 0.117 0.000 2.307 78 V HA -0.253 3.861 4.120 -0.011 0.000 0.245 78 V C 2.753 178.879 176.094 0.055 0.000 1.045 78 V CA 1.775 64.134 62.300 0.098 0.000 1.024 78 V CB -0.802 31.076 31.823 0.093 0.000 0.651 78 V HN 0.459 nan 8.190 nan 0.000 0.449 79 A N -0.144 122.700 122.820 0.039 0.000 1.908 79 A HA -0.250 4.064 4.320 -0.011 0.000 0.218 79 A C 2.268 179.839 177.584 -0.021 0.000 1.181 79 A CA 2.291 54.332 52.037 0.006 0.000 0.627 79 A CB -0.651 18.355 19.000 0.010 0.000 0.818 79 A HN 0.522 nan 8.150 nan 0.000 0.445 80 L N -0.533 120.696 121.223 0.009 0.000 2.012 80 L HA -0.193 4.141 4.340 -0.011 0.000 0.210 80 L C 2.432 179.267 176.870 -0.059 0.000 1.073 80 L CA 1.720 56.548 54.840 -0.019 0.000 0.748 80 L CB -0.261 41.837 42.059 0.065 0.000 0.891 80 L HN 0.439 nan 8.230 nan 0.000 0.431 81 L N 0.018 121.251 121.223 0.016 0.000 2.079 81 L HA -0.252 4.082 4.340 -0.011 0.000 0.210 81 L C 2.355 179.182 176.870 -0.070 0.000 1.081 81 L CA 1.201 56.042 54.840 0.002 0.000 0.752 81 L CB -0.781 41.316 42.059 0.064 0.000 0.896 81 L HN 0.410 nan 8.230 nan 0.000 0.433 82 N N -0.576 118.080 118.700 -0.073 0.000 2.142 82 N HA -0.138 4.596 4.740 -0.011 0.000 0.186 82 N C 1.815 177.214 175.510 -0.185 0.000 1.023 82 N CA 1.819 54.812 53.050 -0.095 0.000 0.852 82 N CB -0.637 37.816 38.487 -0.057 0.000 0.998 82 N HN 0.305 nan 8.380 nan 0.000 0.424 83 T N 1.610 115.993 114.554 -0.284 0.000 2.653 83 T HA -0.148 4.195 4.350 -0.011 0.000 0.268 83 T C 1.910 176.097 174.700 -0.856 0.000 1.035 83 T CA 0.933 62.682 62.100 -0.586 0.000 1.154 83 T CB -0.322 68.133 68.868 -0.688 0.000 0.862 83 T HN 0.037 nan 8.240 nan 0.000 0.441 84 L N 1.399 122.290 121.223 -0.552 0.000 2.056 84 L HA -0.013 4.320 4.340 -0.011 0.000 0.207 84 L C 2.448 179.372 176.870 0.090 0.000 1.078 84 L CA 1.484 56.193 54.840 -0.218 0.000 0.749 84 L CB -1.002 41.075 42.059 0.030 0.000 0.901 84 L HN 0.272 nan 8.230 nan 0.000 0.433 85 D N -0.135 120.247 120.400 -0.030 0.000 2.116 85 D HA -0.290 4.344 4.640 -0.011 0.000 0.193 85 D C 2.344 178.665 176.300 0.036 0.000 0.998 85 D CA 1.542 55.533 54.000 -0.015 0.000 0.836 85 D CB 0.136 40.901 40.800 -0.057 0.000 0.951 85 D HN 0.268 nan 8.370 nan 0.000 0.449 86 R N -0.527 119.962 120.500 -0.019 0.000 2.083 86 R HA -0.167 4.167 4.340 -0.011 0.000 0.237 86 R C 2.458 178.905 176.300 0.245 0.000 1.137 86 R CA 1.688 57.820 56.100 0.052 0.000 0.951 86 R CB -0.559 29.734 30.300 -0.013 0.000 0.851 86 R HN 0.235 nan 8.270 nan 0.000 0.434 87 W N 0.978 122.382 121.300 0.174 0.000 2.364 87 W HA -0.085 4.569 4.660 -0.010 0.000 0.281 87 W C 1.928 178.678 176.519 0.386 0.000 1.219 87 W CA 0.331 57.819 57.345 0.238 0.000 1.220 87 W CB -0.666 28.893 29.460 0.165 0.000 1.127 87 W HN 0.186 nan 8.180 nan 0.000 0.556 88 I N 0.336 121.221 120.570 0.524 0.000 2.179 88 I HA -0.301 3.863 4.170 -0.011 0.000 0.242 88 I C 1.986 178.214 176.117 0.185 0.000 1.088 88 I CA 1.654 63.109 61.300 0.258 0.000 1.357 88 I CB -0.662 37.328 38.000 -0.018 0.000 1.051 88 I HN -0.173 nan 8.210 nan 0.000 0.409 89 D N 0.852 121.334 120.400 0.136 0.000 2.178 89 D HA -0.170 4.463 4.640 -0.011 0.000 0.201 89 D C 1.932 178.307 176.300 0.126 0.000 0.980 89 D CA 1.081 55.134 54.000 0.089 0.000 0.842 89 D CB -0.322 40.517 40.800 0.063 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 E N -0.193 120.125 120.200 0.196 0.000 2.347 90 E HA -0.030 4.314 4.350 -0.011 0.000 0.196 90 E C 0.026 176.718 176.600 0.153 0.000 1.008 90 E CA 0.653 57.154 56.400 0.169 0.000 0.852 90 E CB 0.239 30.060 29.700 0.202 0.000 0.783 90 E HN 0.090 nan 8.360 nan 0.000 0.505 91 T N 2.970 117.655 114.554 0.217 0.000 3.327 91 T HA 0.196 4.540 4.350 -0.011 0.000 0.373 91 T C -2.551 172.295 174.700 0.243 0.000 1.589 91 T CA -1.324 60.915 62.100 0.232 0.000 1.497 91 T CB 1.173 70.229 68.868 0.313 0.000 1.032 91 T HN -0.003 nan 8.240 nan 0.000 0.640 92 P HA 0.268 nan 4.420 nan 0.000 0.269 92 P C -2.767 174.598 177.300 0.108 0.000 1.209 92 P CA -1.459 61.681 63.100 0.067 0.000 0.776 92 P CB -0.230 31.492 31.700 0.037 0.000 0.876 93 P HA -0.016 nan 4.420 nan 0.000 0.268 93 P C 0.056 177.406 177.300 0.084 0.000 1.204 93 P CA -0.056 63.100 63.100 0.094 0.000 0.768 93 P CB 0.180 31.867 31.700 -0.021 0.000 0.842 94 V N 2.067 122.047 119.914 0.111 0.000 2.963 94 V HA 0.073 4.186 4.120 -0.011 0.000 0.306 94 V C 0.567 176.691 176.094 0.050 0.000 1.077 94 V CA 0.464 62.808 62.300 0.074 0.000 1.124 94 V CB 0.462 32.331 31.823 0.077 0.000 0.987 94 V HN 0.395 nan 8.190 nan 0.000 0.487 95 D N 2.640 123.060 120.400 0.034 0.000 2.358 95 D HA 0.107 4.740 4.640 -0.011 0.000 0.224 95 D C 1.018 177.328 176.300 0.017 0.000 1.123 95 D CA 0.167 54.179 54.000 0.020 0.000 0.833 95 D CB 0.236 41.044 40.800 0.014 0.000 0.946 95 D HN 0.922 nan 8.370 nan 0.000 0.505 96 Q N 0.169 119.983 119.800 0.024 0.000 2.726 96 Q HA 0.021 4.355 4.340 -0.011 0.000 0.242 96 Q C -1.684 174.323 176.000 0.012 0.000 1.130 96 Q CA -0.601 55.214 55.803 0.020 0.000 1.031 96 Q CB 0.034 28.790 28.738 0.030 0.000 1.326 96 Q HN -0.124 nan 8.270 nan 0.000 0.572 97 P HA -0.058 nan 4.420 nan 0.000 0.213 97 P C -0.191 177.104 177.300 -0.009 0.000 1.170 97 P CA 0.905 64.001 63.100 -0.006 0.000 0.889 97 P CB -0.012 31.682 31.700 -0.009 0.000 0.782 98 S N -1.710 113.989 115.700 -0.002 0.000 3.722 98 S HA -0.186 4.278 4.470 -0.011 0.000 0.687 98 S C 0.856 175.425 174.600 -0.052 0.000 1.930 98 S CA 1.092 59.294 58.200 0.002 0.000 2.028 98 S CB -0.496 62.723 63.200 0.031 0.000 0.336 98 S HN 0.576 nan 8.310 nan 0.000 1.368 99 R N -1.006 119.445 120.500 -0.081 0.000 2.467 99 R HA 0.316 4.650 4.340 -0.011 0.000 0.253 99 R C 0.562 176.591 176.300 -0.452 0.000 0.910 99 R CA -0.111 55.823 56.100 -0.277 0.000 1.167 99 R CB -0.184 29.880 30.300 -0.392 0.000 1.748 99 R HN 0.390 nan 8.270 nan 0.000 0.465 100 F N 1.777 121.736 119.950 0.014 0.000 2.914 100 F HA 0.565 5.085 4.527 -0.011 0.000 0.151 100 F C 1.425 177.240 175.800 0.024 0.000 1.533 100 F CA -0.222 57.786 58.000 0.014 0.000 0.998 100 F CB -0.623 38.382 39.000 0.008 0.000 1.957 100 F HN -0.032 nan 8.300 nan 0.000 0.325 101 G N 1.351 110.314 108.800 0.271 0.000 2.340 101 G HA2 0.064 4.017 3.960 -0.011 0.000 0.245 101 G HA3 0.064 4.017 3.960 -0.011 0.000 0.245 101 G C -0.462 174.531 174.900 0.154 0.000 1.294 101 G CA -0.319 44.870 45.100 0.148 0.000 0.896 101 G HN 0.365 nan 8.290 nan 0.000 0.522 102 N N 1.631 120.437 118.700 0.176 0.000 2.520 102 N HA 0.038 4.772 4.740 -0.011 0.000 0.273 102 N C 1.049 176.685 175.510 0.210 0.000 1.155 102 N CA -0.164 53.004 53.050 0.197 0.000 0.967 102 N CB 0.856 39.489 38.487 0.243 0.000 1.092 102 N HN 0.451 nan 8.380 nan 0.000 0.457 103 K N 2.356 122.853 120.400 0.161 0.000 2.525 103 K HA 0.022 4.335 4.320 -0.011 0.000 0.192 103 K C 1.469 178.144 176.600 0.126 0.000 1.029 103 K CA 0.380 56.747 56.287 0.134 0.000 1.029 103 K CB 0.137 32.696 32.500 0.099 0.000 0.814 103 K HN 0.577 nan 8.250 nan 0.000 0.503 104 A N 0.402 123.328 122.820 0.176 0.000 2.121 104 A HA -0.184 4.129 4.320 -0.011 0.000 0.218 104 A C 1.826 179.344 177.584 -0.110 0.000 1.154 104 A CA 0.827 52.963 52.037 0.165 0.000 0.679 104 A CB -0.532 18.701 19.000 0.388 0.000 0.795 104 A HN 0.452 nan 8.150 nan 0.000 0.458 105 Y N 0.599 120.627 120.300 -0.453 0.000 2.207 105 Y HA -0.247 4.296 4.550 -0.011 0.000 0.287 105 Y C 2.427 178.268 175.900 -0.097 0.000 1.156 105 Y CA 2.136 59.858 58.100 -0.630 0.000 1.182 105 Y CB -0.218 38.002 38.460 -0.400 0.000 0.979 105 Y HN 0.284 nan 8.280 nan 0.000 0.521 106 R N -0.956 119.574 120.500 0.051 0.000 2.096 106 R HA -0.125 4.209 4.340 -0.011 0.000 0.235 106 R C 2.156 178.451 176.300 -0.008 0.000 1.127 106 R CA 1.888 58.028 56.100 0.067 0.000 0.968 106 R CB -0.482 29.872 30.300 0.089 0.000 0.861 106 R HN 0.298 nan 8.270 nan 0.000 0.440 107 T N -0.262 114.277 114.554 -0.025 0.000 2.777 107 T HA -0.187 4.157 4.350 -0.011 0.000 0.266 107 T C 1.174 175.813 174.700 -0.101 0.000 1.040 107 T CA 1.254 63.325 62.100 -0.048 0.000 1.141 107 T CB -0.302 68.564 68.868 -0.003 0.000 0.868 107 T HN 0.465 nan 8.240 nan 0.000 0.444 108 W N 1.003 122.129 121.300 -0.291 0.000 2.354 108 W HA -0.202 4.451 4.660 -0.011 0.000 0.315 108 W C 2.153 178.476 176.519 -0.326 0.000 1.206 108 W CA 1.028 58.192 57.345 -0.301 0.000 1.290 108 W CB -0.698 28.523 29.460 -0.400 0.000 1.152 108 W HN 0.306 nan 8.180 nan 0.000 0.489 109 Y N 1.192 121.216 120.300 -0.461 0.000 2.256 109 Y HA -0.178 4.366 4.550 -0.011 0.000 0.288 109 Y C 2.216 177.838 175.900 -0.464 0.000 1.155 109 Y CA 2.551 60.301 58.100 -0.582 0.000 1.203 109 Y CB -0.830 37.386 38.460 -0.406 0.000 0.980 109 Y HN 0.005 nan 8.280 nan 0.000 0.530 110 A N -0.358 122.247 122.820 -0.359 0.000 2.119 110 A HA -0.086 4.228 4.320 -0.011 0.000 0.217 110 A C 2.115 179.408 177.584 -0.486 0.000 1.153 110 A CA 1.366 53.200 52.037 -0.338 0.000 0.692 110 A CB -0.535 18.379 19.000 -0.143 0.000 0.799 110 A HN 0.488 nan 8.150 nan 0.000 0.458 111 K N -0.563 119.458 120.400 -0.633 0.000 2.007 111 K HA -0.018 4.296 4.320 -0.011 0.000 0.206 111 K C 1.785 177.932 176.600 -0.756 0.000 1.047 111 K CA 1.153 56.963 56.287 -0.796 0.000 0.937 111 K CB -0.355 31.489 32.500 -1.093 0.000 0.718 111 K HN 0.286 nan 8.250 nan 0.000 0.438 112 L N 1.690 122.463 121.223 -0.750 0.000 2.043 112 L HA -0.247 4.086 4.340 -0.011 0.000 0.212 112 L C 1.724 178.300 176.870 -0.489 0.000 1.075 112 L CA 2.348 56.894 54.840 -0.490 0.000 0.752 112 L CB -0.713 40.912 42.059 -0.722 0.000 0.891 112 L HN 0.368 nan 8.230 nan 0.000 0.432 113 D N -1.192 118.799 120.400 -0.682 0.000 2.117 113 D HA -0.213 4.421 4.640 -0.011 0.000 0.197 113 D C 1.985 178.119 176.300 -0.276 0.000 0.987 113 D CA 1.396 55.119 54.000 -0.462 0.000 0.829 113 D CB -0.010 40.538 40.800 -0.420 0.000 0.961 113 D HN 0.448 nan 8.370 nan 0.000 0.460 114 E N -0.253 119.772 120.200 -0.290 0.000 2.072 114 E HA -0.111 4.232 4.350 -0.011 0.000 0.191 114 E C 1.591 178.094 176.600 -0.162 0.000 0.985 114 E CA 0.837 57.111 56.400 -0.211 0.000 0.801 114 E CB 0.022 29.578 29.700 -0.240 0.000 0.750 114 E HN 0.445 nan 8.360 nan 0.000 0.452 115 E N -0.099 119.999 120.200 -0.168 0.000 2.474 115 E HA 0.128 4.472 4.350 -0.011 0.000 0.195 115 E C 1.607 178.216 176.600 0.015 0.000 1.039 115 E CA 0.162 56.540 56.400 -0.035 0.000 0.881 115 E CB 0.443 30.195 29.700 0.087 0.000 0.970 115 E HN 0.132 nan 8.360 nan 0.000 0.486 116 A N 1.685 124.475 122.820 -0.050 0.000 1.892 116 A HA -0.256 4.058 4.320 -0.011 0.000 0.218 116 A C 2.067 179.647 177.584 -0.007 0.000 1.188 116 A CA 1.631 53.643 52.037 -0.040 0.000 0.631 116 A CB -0.337 18.614 19.000 -0.082 0.000 0.822 116 A HN 0.203 nan 8.150 nan 0.000 0.447 117 E N -0.168 120.022 120.200 -0.016 0.000 2.047 117 E HA -0.158 4.186 4.350 -0.011 0.000 0.191 117 E C 1.630 178.234 176.600 0.007 0.000 0.987 117 E CA 1.012 57.409 56.400 -0.006 0.000 0.799 117 E CB -0.268 29.420 29.700 -0.021 0.000 0.752 117 E HN 0.553 nan 8.360 nan 0.000 0.449 118 N N 0.647 119.352 118.700 0.009 0.000 2.430 118 N HA -0.147 4.586 4.740 -0.011 0.000 0.186 118 N C 1.699 177.231 175.510 0.037 0.000 1.032 118 N CA 0.859 53.922 53.050 0.022 0.000 0.893 118 N CB 0.035 38.538 38.487 0.027 0.000 0.957 118 N HN 0.214 nan 8.380 nan 0.000 0.442 119 L N -0.357 120.892 121.223 0.042 0.000 2.189 119 L HA 0.032 4.365 4.340 -0.011 0.000 0.199 119 L C 2.156 179.061 176.870 0.058 0.000 1.074 119 L CA 0.263 55.130 54.840 0.044 0.000 0.783 119 L CB -0.274 41.803 42.059 0.030 0.000 0.955 119 L HN -0.138 nan 8.230 nan 0.000 0.460 120 V N 0.674 120.634 119.914 0.076 0.000 2.324 120 V HA -0.364 3.750 4.120 -0.011 0.000 0.250 120 V C 2.785 178.910 176.094 0.052 0.000 1.060 120 V CA 1.925 64.288 62.300 0.107 0.000 1.042 120 V CB -1.073 30.824 31.823 0.123 0.000 0.650 120 V HN 0.515 nan 8.190 nan 0.000 0.450 121 A N 0.815 123.653 122.820 0.029 0.000 1.997 121 A HA -0.306 4.008 4.320 -0.011 0.000 0.221 121 A C 2.409 180.005 177.584 0.020 0.000 1.172 121 A CA 2.696 54.741 52.037 0.013 0.000 0.645 121 A CB -1.079 17.927 19.000 0.010 0.000 0.813 121 A HN 0.709 nan 8.150 nan 0.000 0.454 122 T N -3.188 111.383 114.554 0.029 0.000 3.007 122 T HA 0.029 4.372 4.350 -0.011 0.000 0.270 122 T C 1.270 175.988 174.700 0.029 0.000 1.107 122 T CA 1.356 63.473 62.100 0.029 0.000 1.118 122 T CB -0.181 68.705 68.868 0.030 0.000 0.889 122 T HN 0.192 nan 8.240 nan 0.000 0.506 123 V N 0.067 119.999 119.914 0.030 0.000 3.661 123 V HA 0.308 4.422 4.120 -0.011 0.000 0.271 123 V C 0.524 176.620 176.094 0.004 0.000 1.315 123 V CA -0.163 62.151 62.300 0.022 0.000 1.072 123 V CB 0.503 32.345 31.823 0.031 0.000 0.830 123 V HN 0.346 nan 8.190 nan 0.000 0.443 124 V N 3.356 123.270 119.914 -0.000 0.000 2.444 124 V HA 0.421 4.534 4.120 -0.011 0.000 0.294 124 V C -2.273 173.827 176.094 0.009 0.000 1.022 124 V CA -1.802 60.487 62.300 -0.018 0.000 0.850 124 V CB 1.789 33.577 31.823 -0.058 0.000 0.992 124 V HN 0.234 nan 8.190 nan 0.000 0.426 125 P HA 0.090 nan 4.420 nan 0.000 0.268 125 P C 1.008 178.376 177.300 0.113 0.000 1.208 125 P CA 0.062 63.231 63.100 0.116 0.000 0.777 125 P CB 0.631 32.479 31.700 0.247 0.000 0.875 126 T N 0.663 115.291 114.554 0.124 0.000 2.737 126 T HA -0.218 4.126 4.350 -0.011 0.000 0.269 126 T C 1.635 176.408 174.700 0.122 0.000 1.040 126 T CA 2.017 64.174 62.100 0.094 0.000 1.142 126 T CB -0.880 68.035 68.868 0.079 0.000 0.861 126 T HN 0.664 nan 8.240 nan 0.000 0.456 127 H N 1.090 120.172 119.070 0.020 0.000 2.457 127 H HA 0.074 4.624 4.556 -0.011 0.000 0.294 127 H C 1.515 176.875 175.328 0.053 0.000 1.064 127 H CA 0.812 56.881 56.048 0.035 0.000 1.330 127 H CB -0.702 29.081 29.762 0.034 0.000 1.395 127 H HN 0.352 nan 8.280 nan 0.000 0.541 128 L N 1.009 122.010 121.223 -0.370 0.000 2.728 128 L HA 0.336 4.670 4.340 -0.011 0.000 0.235 128 L C 2.312 179.079 176.870 -0.171 0.000 1.197 128 L CA 0.196 54.871 54.840 -0.276 0.000 0.992 128 L CB -0.085 41.775 42.059 -0.333 0.000 1.263 128 L HN 0.253 nan 8.230 nan 0.000 0.484 129 A N 0.861 123.631 122.820 -0.083 0.000 1.948 129 A HA -0.219 4.094 4.320 -0.011 0.000 0.220 129 A C 2.412 179.930 177.584 -0.109 0.000 1.177 129 A CA 1.901 53.897 52.037 -0.069 0.000 0.636 129 A CB -0.245 18.747 19.000 -0.013 0.000 0.815 129 A HN 0.452 nan 8.150 nan 0.000 0.449 130 A N -0.890 121.879 122.820 -0.084 0.000 2.239 130 A HA 0.376 4.690 4.320 -0.011 0.000 0.209 130 A C 2.120 179.501 177.584 -0.339 0.000 1.171 130 A CA 1.390 53.387 52.037 -0.067 0.000 0.768 130 A CB -0.594 18.482 19.000 0.126 0.000 0.790 130 A HN 0.945 nan 8.150 nan 0.000 0.478 131 A N -0.726 121.652 122.820 -0.737 0.000 2.021 131 A HA 0.204 4.518 4.320 -0.011 0.000 0.216 131 A C 2.028 179.321 177.584 -0.485 0.000 1.163 131 A CA 1.032 52.346 52.037 -1.205 0.000 0.676 131 A CB -0.540 17.671 19.000 -1.315 0.000 0.818 131 A HN 0.267 nan 8.150 nan 0.000 0.453 132 V N 1.071 120.814 119.914 -0.284 0.000 2.231 132 V HA -0.239 3.874 4.120 -0.011 0.000 0.250 132 V C -0.090 175.952 176.094 -0.087 0.000 1.058 132 V CA 2.881 65.101 62.300 -0.133 0.000 1.022 132 V CB -1.627 30.148 31.823 -0.081 0.000 0.640 132 V HN 0.388 nan 8.190 nan 0.000 0.445 133 P HA -0.185 nan 4.420 nan 0.000 0.216 133 P C 1.651 178.926 177.300 -0.042 0.000 1.150 133 P CA 1.773 64.844 63.100 -0.049 0.000 0.837 133 P CB 0.038 31.718 31.700 -0.034 0.000 0.786 134 E N -0.455 119.714 120.200 -0.053 0.000 2.107 134 E HA -0.114 4.230 4.350 -0.011 0.000 0.191 134 E C 1.709 178.347 176.600 0.063 0.000 0.982 134 E CA 0.961 57.364 56.400 0.006 0.000 0.809 134 E CB -0.404 29.337 29.700 0.070 0.000 0.756 134 E HN -0.062 nan 8.360 nan 0.000 0.459 135 V N 1.062 121.007 119.914 0.051 0.000 2.379 135 V HA -0.157 3.957 4.120 -0.011 0.000 0.245 135 V C 2.434 178.695 176.094 0.279 0.000 1.044 135 V CA 1.521 63.931 62.300 0.184 0.000 1.036 135 V CB -0.597 31.258 31.823 0.053 0.000 0.664 135 V HN 0.462 nan 8.190 nan 0.000 0.453 136 A N 0.134 123.034 122.820 0.132 0.000 1.908 136 A HA -0.189 4.125 4.320 -0.011 0.000 0.218 136 A C 2.407 180.003 177.584 0.020 0.000 1.181 136 A CA 2.141 54.230 52.037 0.085 0.000 0.627 136 A CB -0.784 18.227 19.000 0.018 0.000 0.818 136 A HN 0.327 nan 8.150 nan 0.000 0.445 137 V N -1.204 118.675 119.914 -0.059 0.000 2.278 137 V HA -0.371 3.743 4.120 -0.011 0.000 0.251 137 V C 2.401 178.383 176.094 -0.187 0.000 1.062 137 V CA 2.443 64.634 62.300 -0.181 0.000 1.038 137 V CB -1.216 30.404 31.823 -0.339 0.000 0.646 137 V HN 0.683 nan 8.190 nan 0.000 0.447 138 Y N -0.750 119.565 120.300 0.025 0.000 2.224 138 Y HA -0.200 4.344 4.550 -0.010 0.000 0.289 138 Y C 2.189 178.095 175.900 0.010 0.000 1.146 138 Y CA 1.527 59.648 58.100 0.034 0.000 1.182 138 Y CB -0.733 37.793 38.460 0.111 0.000 0.983 138 Y HN 0.215 nan 8.280 nan 0.000 0.524 139 L N 0.848 122.078 121.223 0.011 0.000 2.042 139 L HA -0.202 4.131 4.340 -0.011 0.000 0.210 139 L C 1.903 178.759 176.870 -0.024 0.000 1.076 139 L CA 1.882 56.561 54.840 -0.268 0.000 0.749 139 L CB -0.704 41.101 42.059 -0.423 0.000 0.893 139 L HN 0.061 nan 8.230 nan 0.000 0.432 140 K N -0.690 119.711 120.400 0.003 0.000 2.283 140 K HA -0.083 4.230 4.320 -0.011 0.000 0.202 140 K C 1.429 178.153 176.600 0.206 0.000 1.048 140 K CA 0.918 57.247 56.287 0.070 0.000 0.948 140 K CB 0.029 32.540 32.500 0.019 0.000 0.742 140 K HN 0.370 nan 8.250 nan 0.000 0.458 141 E N -0.095 120.207 120.200 0.169 0.000 2.474 141 E HA -0.003 4.341 4.350 -0.011 0.000 0.195 141 E C 0.984 177.796 176.600 0.353 0.000 1.039 141 E CA 0.323 56.855 56.400 0.220 0.000 0.881 141 E CB 0.803 30.565 29.700 0.103 0.000 0.970 141 E HN 0.209 nan 8.360 nan 0.000 0.486 142 S N -0.566 115.348 115.700 0.356 0.000 2.554 142 S HA 0.042 4.505 4.470 -0.011 0.000 0.226 142 S C 1.343 176.268 174.600 0.542 0.000 0.980 142 S CA 0.043 58.527 58.200 0.473 0.000 0.939 142 S CB 0.065 63.564 63.200 0.498 0.000 0.832 142 S HN 0.060 nan 8.310 nan 0.000 0.486 143 V N -2.639 117.528 119.914 0.421 0.000 3.346 143 V HA 0.745 4.859 4.120 -0.011 0.000 0.309 143 V C 0.851 177.138 176.094 0.322 0.000 1.457 143 V CA 0.024 62.589 62.300 0.441 0.000 1.069 143 V CB -0.545 31.616 31.823 0.564 0.000 0.944 143 V HN 0.871 nan 8.190 nan 0.000 0.449 144 G N 1.034 109.672 108.800 -0.270 0.000 2.525 144 G HA2 -0.141 3.813 3.960 -0.011 0.000 0.685 144 G HA3 -0.141 3.813 3.960 -0.011 0.000 0.685 144 G C -0.883 173.735 174.900 -0.471 0.000 1.290 144 G CA -0.141 44.496 45.100 -0.772 0.000 0.915 144 G HN 0.610 nan 8.290 nan 0.000 0.548 145 N N 0.195 118.712 118.700 -0.305 0.000 2.457 145 N HA 0.365 5.099 4.740 -0.011 0.000 0.250 145 N C 1.485 176.902 175.510 -0.154 0.000 0.982 145 N CA 0.517 53.460 53.050 -0.179 0.000 0.941 145 N CB 1.582 40.038 38.487 -0.052 0.000 1.120 145 N HN 0.678 nan 8.380 nan 0.000 0.505 146 S N 2.618 118.192 115.700 -0.210 0.000 2.387 146 S HA -0.151 4.313 4.470 -0.011 0.000 0.230 146 S C 1.371 175.972 174.600 0.002 0.000 1.035 146 S CA 2.185 60.364 58.200 -0.034 0.000 1.014 146 S CB 0.013 63.051 63.200 -0.270 0.000 0.836 146 S HN 0.737 nan 8.310 nan 0.000 0.466 147 T N 0.648 115.168 114.554 -0.056 0.000 2.812 147 T HA 0.075 4.419 4.350 -0.011 0.000 0.264 147 T C 1.946 176.625 174.700 -0.035 0.000 1.042 147 T CA 0.759 62.840 62.100 -0.031 0.000 1.140 147 T CB -0.183 68.662 68.868 -0.038 0.000 0.870 147 T HN 0.301 nan 8.240 nan 0.000 0.445 148 R N 0.249 120.712 120.500 -0.062 0.000 2.362 148 R HA 0.338 4.672 4.340 -0.011 0.000 0.227 148 R C 0.027 176.269 176.300 -0.095 0.000 0.905 148 R CA -0.142 55.915 56.100 -0.072 0.000 1.067 148 R CB -0.130 30.131 30.300 -0.064 0.000 1.078 148 R HN 0.358 nan 8.270 nan 0.000 0.516 149 I N 3.018 123.501 120.570 -0.144 0.000 6.313 149 I HA -0.348 3.816 4.170 -0.011 0.000 0.126 149 I C -0.744 175.225 176.117 -0.246 0.000 1.598 149 I CA 0.747 61.862 61.300 -0.308 0.000 2.457 149 I CB -1.567 36.327 38.000 -0.177 0.000 3.027 149 I HN 0.300 nan 8.210 nan 0.000 0.280 150 D N 1.116 121.411 120.400 -0.176 0.000 2.533 150 D HA 0.729 5.363 4.640 -0.011 0.000 0.247 150 D C -0.704 175.658 176.300 0.103 0.000 1.056 150 D CA -0.837 53.174 54.000 0.017 0.000 1.054 150 D CB 1.489 42.332 40.800 0.071 0.000 1.400 150 D HN 0.155 nan 8.370 nan 0.000 0.533 151 Y N -0.987 119.425 120.300 0.187 0.000 2.558 151 Y HA 0.579 5.123 4.550 -0.011 0.000 0.333 151 Y C -0.913 175.305 175.900 0.530 0.000 1.125 151 Y CA -0.333 57.940 58.100 0.288 0.000 1.039 151 Y CB 1.877 40.356 38.460 0.031 0.000 1.331 151 Y HN 0.837 nan 8.280 nan 0.000 0.456 152 G N 0.579 109.306 108.800 -0.122 0.000 2.721 152 G HA2 0.347 4.301 3.960 -0.011 0.000 0.296 152 G HA3 0.347 4.301 3.960 -0.011 0.000 0.296 152 G C 0.072 174.846 174.900 -0.209 0.000 1.383 152 G CA -0.290 44.775 45.100 -0.058 0.000 0.788 152 G HN 0.852 nan 8.290 nan 0.000 0.500 153 T N -2.065 112.530 114.554 0.068 0.000 2.977 153 T HA 0.045 4.388 4.350 -0.011 0.000 0.271 153 T C 2.262 177.044 174.700 0.137 0.000 1.105 153 T CA 1.838 64.063 62.100 0.208 0.000 1.116 153 T CB -0.171 68.906 68.868 0.348 0.000 0.878 153 T HN 0.879 nan 8.240 nan 0.000 0.509 154 G N 0.952 109.724 108.800 -0.048 0.000 2.402 154 G HA2 -0.139 3.815 3.960 -0.011 0.000 0.216 154 G HA3 -0.139 3.815 3.960 -0.011 0.000 0.216 154 G C 1.230 176.075 174.900 -0.092 0.000 1.162 154 G CA 0.537 45.569 45.100 -0.113 0.000 0.777 154 G HN 0.681 nan 8.290 nan 0.000 0.539 155 H N -0.561 118.514 119.070 0.008 0.000 2.470 155 H HA 0.149 4.699 4.556 -0.011 0.000 0.289 155 H C 2.251 177.734 175.328 0.259 0.000 1.033 155 H CA 0.993 57.087 56.048 0.077 0.000 1.331 155 H CB 0.297 30.031 29.762 -0.046 0.000 1.414 155 H HN 0.404 nan 8.280 nan 0.000 0.545 156 E N 0.933 121.344 120.200 0.352 0.000 2.152 156 E HA -0.115 4.229 4.350 -0.011 0.000 0.192 156 E C 2.197 179.164 176.600 0.611 0.000 0.983 156 E CA 0.645 57.394 56.400 0.582 0.000 0.818 156 E CB 0.039 30.088 29.700 0.582 0.000 0.758 156 E HN 0.497 nan 8.360 nan 0.000 0.467 157 A N 1.374 124.503 122.820 0.514 0.000 1.873 157 A HA -0.028 4.285 4.320 -0.011 0.000 0.215 157 A C 2.433 180.371 177.584 0.591 0.000 1.186 157 A CA 1.515 53.915 52.037 0.606 0.000 0.616 157 A CB -0.776 18.484 19.000 0.433 0.000 0.823 157 A HN 0.368 nan 8.150 nan 0.000 0.442 158 A N -1.419 121.648 122.820 0.412 0.000 1.986 158 A HA -0.168 4.146 4.320 -0.011 0.000 0.220 158 A C 2.006 179.833 177.584 0.404 0.000 1.171 158 A CA 1.828 54.059 52.037 0.324 0.000 0.640 158 A CB -0.702 18.463 19.000 0.275 0.000 0.811 158 A HN 0.696 nan 8.150 nan 0.000 0.451 159 F N 0.195 120.322 119.950 0.295 0.000 2.367 159 F HA 0.197 4.717 4.527 -0.011 0.000 0.298 159 F C 2.384 178.398 175.800 0.356 0.000 1.094 159 F CA 0.714 58.821 58.000 0.178 0.000 1.409 159 F CB -0.184 38.612 39.000 -0.340 0.000 1.064 159 F HN 0.232 nan 8.300 nan 0.000 0.528 160 A N 0.165 123.299 122.820 0.523 0.000 1.929 160 A HA 0.049 4.363 4.320 -0.011 0.000 0.216 160 A C 2.354 180.109 177.584 0.285 0.000 1.176 160 A CA 1.329 53.676 52.037 0.516 0.000 0.628 160 A CB -1.342 18.029 19.000 0.619 0.000 0.816 160 A HN 0.391 nan 8.150 nan 0.000 0.444 161 A N -1.047 121.982 122.820 0.347 0.000 1.969 161 A HA 0.021 4.335 4.320 -0.011 0.000 0.218 161 A C 1.964 179.326 177.584 -0.370 0.000 1.169 161 A CA 1.437 53.478 52.037 0.007 0.000 0.635 161 A CB -0.682 18.224 19.000 -0.155 0.000 0.810 161 A HN 0.690 nan 8.150 nan 0.000 0.445 162 F N 0.810 120.564 119.950 -0.326 0.000 2.069 162 F HA -0.172 4.348 4.527 -0.011 0.000 0.298 162 F C 1.803 177.393 175.800 -0.350 0.000 1.113 162 F CA 1.927 59.749 58.000 -0.296 0.000 1.214 162 F CB -0.417 38.429 39.000 -0.256 0.000 0.978 162 F HN 0.143 nan 8.300 nan 0.000 0.474 163 L N -0.636 120.268 121.223 -0.532 0.000 2.093 163 L HA -0.204 4.129 4.340 -0.011 0.000 0.208 163 L C 2.884 179.401 176.870 -0.589 0.000 1.085 163 L CA 1.155 55.680 54.840 -0.525 0.000 0.755 163 L CB -1.056 40.932 42.059 -0.118 0.000 0.904 163 L HN 0.477 nan 8.230 nan 0.000 0.435 164 C N -0.068 118.682 119.300 -0.916 0.000 2.413 164 C HA -0.244 4.210 4.460 -0.011 0.000 0.277 164 C C 3.119 177.716 174.990 -0.655 0.000 1.228 164 C CA 1.029 59.261 59.018 -1.310 0.000 1.731 164 C CB -0.931 26.096 27.740 -1.188 0.000 2.042 164 C HN 0.700 nan 8.230 nan 0.000 0.468 165 C N 0.774 119.770 119.300 -0.507 0.000 2.403 165 C HA -0.135 4.319 4.460 -0.011 0.000 0.279 165 C C 2.566 177.380 174.990 -0.292 0.000 1.269 165 C CA 1.385 60.206 59.018 -0.329 0.000 1.774 165 C CB -1.680 25.892 27.740 -0.280 0.000 1.993 165 C HN 0.691 nan 8.230 nan 0.000 0.496 166 L N -0.580 120.405 121.223 -0.397 0.000 2.291 166 L HA -0.119 4.215 4.340 -0.011 0.000 0.214 166 L C 2.422 179.170 176.870 -0.203 0.000 1.120 166 L CA 0.943 55.595 54.840 -0.314 0.000 0.799 166 L CB -0.523 41.295 42.059 -0.401 0.000 0.925 166 L HN 0.501 nan 8.230 nan 0.000 0.446 167 C N -0.772 118.399 119.300 -0.215 0.000 2.522 167 C HA -0.035 4.418 4.460 -0.011 0.000 0.280 167 C C 2.610 177.545 174.990 -0.092 0.000 1.303 167 C CA -0.216 58.728 59.018 -0.123 0.000 1.709 167 C CB -0.450 27.233 27.740 -0.095 0.000 2.071 167 C HN 0.376 nan 8.230 nan 0.000 0.492 168 K N 1.526 121.853 120.400 -0.120 0.000 2.242 168 K HA -0.174 4.140 4.320 -0.011 0.000 0.206 168 K C 1.444 178.040 176.600 -0.007 0.000 1.045 168 K CA 1.578 57.832 56.287 -0.055 0.000 0.930 168 K CB -0.457 32.012 32.500 -0.052 0.000 0.726 168 K HN 0.784 nan 8.250 nan 0.000 0.462 169 I N -4.623 115.934 120.570 -0.022 0.000 4.082 169 I HA 0.301 4.465 4.170 -0.011 0.000 0.337 169 I C 0.805 176.918 176.117 -0.006 0.000 1.352 169 I CA 0.315 61.621 61.300 0.011 0.000 1.097 169 I CB 0.631 38.639 38.000 0.014 0.000 1.048 169 I HN 0.083 nan 8.210 nan 0.000 0.393 170 G N 1.484 110.272 108.800 -0.020 0.000 2.148 170 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.254 170 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.254 170 G C 0.617 175.513 174.900 -0.007 0.000 0.981 170 G CA 0.461 45.558 45.100 -0.006 0.000 0.670 170 G HN 0.298 nan 8.290 nan 0.000 0.528 171 V N 0.173 120.067 119.914 -0.033 0.000 2.255 171 V HA 0.153 4.267 4.120 -0.011 0.000 0.243 171 V C 1.884 177.957 176.094 -0.035 0.000 1.038 171 V CA 1.687 63.967 62.300 -0.033 0.000 1.008 171 V CB -0.251 31.536 31.823 -0.061 0.000 0.645 171 V HN 0.397 nan 8.190 nan 0.000 0.449 172 L N 1.652 122.838 121.223 -0.062 0.000 2.319 172 L HA 0.311 4.645 4.340 -0.011 0.000 0.280 172 L C 0.271 177.125 176.870 -0.027 0.000 1.099 172 L CA -0.055 54.757 54.840 -0.047 0.000 0.828 172 L CB 0.524 42.541 42.059 -0.070 0.000 1.150 172 L HN 0.221 nan 8.230 nan 0.000 0.442 173 R N 1.746 122.237 120.500 -0.015 0.000 2.758 173 R HA 0.209 4.542 4.340 -0.011 0.000 0.265 173 R C 0.895 177.186 176.300 -0.015 0.000 1.016 173 R CA -0.692 55.403 56.100 -0.009 0.000 1.040 173 R CB 1.497 31.795 30.300 -0.003 0.000 1.152 173 R HN 0.428 nan 8.270 nan 0.000 0.503 174 V N 1.525 121.430 119.914 -0.015 0.000 2.370 174 V HA -0.320 3.794 4.120 -0.011 0.000 0.252 174 V C 0.773 176.841 176.094 -0.044 0.000 1.068 174 V CA 2.684 64.966 62.300 -0.029 0.000 1.061 174 V CB -0.274 31.535 31.823 -0.023 0.000 0.656 174 V HN 0.736 nan 8.190 nan 0.000 0.455 175 D N -0.312 120.072 120.400 -0.026 0.000 2.219 175 D HA -0.141 4.493 4.640 -0.011 0.000 0.205 175 D C 1.653 177.937 176.300 -0.027 0.000 0.970 175 D CA 1.314 55.303 54.000 -0.019 0.000 0.851 175 D CB -0.298 40.503 40.800 0.002 0.000 0.943 175 D HN 0.506 nan 8.370 nan 0.000 0.488 176 D N 0.521 120.900 120.400 -0.035 0.000 2.347 176 D HA -0.102 4.531 4.640 -0.011 0.000 0.215 176 D C 1.881 178.102 176.300 -0.131 0.000 0.976 176 D CA 0.300 54.272 54.000 -0.047 0.000 0.884 176 D CB -0.245 40.540 40.800 -0.026 0.000 0.915 176 D HN 0.505 nan 8.370 nan 0.000 0.526 177 Q N 0.468 120.170 119.800 -0.163 0.000 2.500 177 Q HA -0.069 4.265 4.340 -0.011 0.000 0.213 177 Q C 1.567 177.317 176.000 -0.416 0.000 0.974 177 Q CA 0.768 56.409 55.803 -0.269 0.000 0.918 177 Q CB -0.167 28.419 28.738 -0.253 0.000 0.980 177 Q HN 0.275 nan 8.270 nan 0.000 0.505 178 I N 0.793 121.120 120.570 -0.405 0.000 2.429 178 I HA -0.011 4.153 4.170 -0.011 0.000 0.247 178 I C 2.444 178.123 176.117 -0.730 0.000 1.099 178 I CA 0.813 61.728 61.300 -0.641 0.000 1.422 178 I CB -0.368 37.314 38.000 -0.530 0.000 1.112 178 I HN 0.248 nan 8.210 nan 0.000 0.430 179 A N 0.892 123.390 122.820 -0.537 0.000 2.121 179 A HA -0.071 4.242 4.320 -0.011 0.000 0.218 179 A C 2.332 179.803 177.584 -0.188 0.000 1.154 179 A CA 1.125 52.905 52.037 -0.428 0.000 0.679 179 A CB -0.871 18.096 19.000 -0.056 0.000 0.795 179 A HN 0.400 nan 8.150 nan 0.000 0.458 180 I N -0.775 119.673 120.570 -0.204 0.000 2.226 180 I HA -0.221 3.942 4.170 -0.011 0.000 0.245 180 I C 2.228 178.292 176.117 -0.090 0.000 1.100 180 I CA 1.290 62.522 61.300 -0.113 0.000 1.374 180 I CB -0.112 37.789 38.000 -0.165 0.000 1.057 180 I HN 0.198 nan 8.210 nan 0.000 0.413 181 V N -0.218 119.513 119.914 -0.306 0.000 2.500 181 V HA -0.147 3.967 4.120 -0.011 0.000 0.243 181 V C 2.073 178.281 176.094 0.190 0.000 1.039 181 V CA 1.336 63.498 62.300 -0.229 0.000 1.053 181 V CB -0.408 31.013 31.823 -0.670 0.000 0.695 181 V HN 0.213 nan 8.190 nan 0.000 0.463 182 F N 0.558 120.377 119.950 -0.219 0.000 2.335 182 F HA 0.108 4.627 4.527 -0.012 0.000 0.296 182 F C 2.198 177.987 175.800 -0.017 0.000 1.091 182 F CA 1.207 59.111 58.000 -0.161 0.000 1.399 182 F CB -0.408 38.361 39.000 -0.384 0.000 1.067 182 F HN 0.132 nan 8.300 nan 0.000 0.520 183 K N -0.343 120.162 120.400 0.174 0.000 2.216 183 K HA 0.098 4.412 4.320 -0.011 0.000 0.207 183 K C 1.960 178.690 176.600 0.216 0.000 1.041 183 K CA 0.628 57.045 56.287 0.217 0.000 0.966 183 K CB -0.243 32.409 32.500 0.253 0.000 0.955 183 K HN -0.102 nan 8.250 nan 0.000 0.468 184 V N 0.758 120.810 119.914 0.229 0.000 2.255 184 V HA -0.144 3.970 4.120 -0.011 0.000 0.243 184 V C 1.978 178.327 176.094 0.425 0.000 1.038 184 V CA 1.848 64.327 62.300 0.299 0.000 1.008 184 V CB -0.430 31.564 31.823 0.284 0.000 0.645 184 V HN 0.305 nan 8.190 nan 0.000 0.449 185 F N 0.809 120.972 119.950 0.354 0.000 2.325 185 F HA -0.089 4.431 4.527 -0.011 0.000 0.299 185 F C 2.344 178.375 175.800 0.385 0.000 1.090 185 F CA 1.558 59.856 58.000 0.498 0.000 1.392 185 F CB -0.164 39.166 39.000 0.551 0.000 1.053 185 F HN 0.166 nan 8.300 nan 0.000 0.521 186 N N 0.395 119.397 118.700 0.503 0.000 2.120 186 N HA -0.261 4.473 4.740 -0.011 0.000 0.188 186 N C 2.122 177.718 175.510 0.143 0.000 1.024 186 N CA 1.013 54.243 53.050 0.300 0.000 0.852 186 N CB -0.115 38.499 38.487 0.211 0.000 1.003 186 N HN 0.191 nan 8.380 nan 0.000 0.424 187 R N 0.184 120.770 120.500 0.142 0.000 2.081 187 R HA -0.173 4.161 4.340 -0.011 0.000 0.235 187 R C 2.249 178.533 176.300 -0.028 0.000 1.131 187 R CA 1.418 57.551 56.100 0.056 0.000 0.960 187 R CB -1.043 29.310 30.300 0.089 0.000 0.856 187 R HN 0.396 nan 8.270 nan 0.000 0.436 188 Y N 0.629 120.828 120.300 -0.169 0.000 2.151 188 Y HA -0.224 4.320 4.550 -0.011 0.000 0.284 188 Y C 1.587 177.213 175.900 -0.456 0.000 1.166 188 Y CA 1.976 59.808 58.100 -0.447 0.000 1.163 188 Y CB -0.304 37.628 38.460 -0.880 0.000 0.974 188 Y HN 0.095 nan 8.280 nan 0.000 0.511 189 L N 0.081 121.033 121.223 -0.452 0.000 2.083 189 L HA -0.216 4.118 4.340 -0.011 0.000 0.209 189 L C 2.421 179.005 176.870 -0.476 0.000 1.083 189 L CA 1.810 56.360 54.840 -0.484 0.000 0.752 189 L CB -0.527 41.430 42.059 -0.170 0.000 0.899 189 L HN 0.299 nan 8.230 nan 0.000 0.433 190 E N -0.500 119.506 120.200 -0.323 0.000 2.072 190 E HA -0.177 4.166 4.350 -0.011 0.000 0.191 190 E C 2.267 178.668 176.600 -0.332 0.000 0.985 190 E CA 1.242 57.471 56.400 -0.284 0.000 0.801 190 E CB -0.049 29.556 29.700 -0.158 0.000 0.750 190 E HN 0.255 nan 8.360 nan 0.000 0.452 191 V N 1.243 120.954 119.914 -0.338 0.000 2.407 191 V HA -0.267 3.847 4.120 -0.011 0.000 0.248 191 V C 2.234 178.038 176.094 -0.483 0.000 1.055 191 V CA 1.287 63.382 62.300 -0.341 0.000 1.049 191 V CB -0.325 31.338 31.823 -0.266 0.000 0.662 191 V HN 0.333 nan 8.190 nan 0.000 0.455 192 M N -0.464 118.727 119.600 -0.682 0.000 2.156 192 M HA -0.066 4.407 4.480 -0.011 0.000 0.264 192 M C 2.316 178.169 176.300 -0.744 0.000 1.067 192 M CA 1.547 56.347 55.300 -0.833 0.000 1.131 192 M CB -1.179 30.747 32.600 -1.123 0.000 1.368 192 M HN 0.303 nan 8.290 nan 0.000 0.416 193 R N 0.055 120.134 120.500 -0.702 0.000 2.083 193 R HA -0.161 4.172 4.340 -0.011 0.000 0.237 193 R C 2.292 178.381 176.300 -0.352 0.000 1.137 193 R CA 1.421 57.111 56.100 -0.683 0.000 0.951 193 R CB -0.458 29.263 30.300 -0.965 0.000 0.851 193 R HN 0.356 nan 8.270 nan 0.000 0.434 194 K N 1.115 121.318 120.400 -0.329 0.000 2.103 194 K HA -0.134 4.179 4.320 -0.011 0.000 0.207 194 K C 2.015 178.457 176.600 -0.265 0.000 1.048 194 K CA 1.218 57.359 56.287 -0.243 0.000 0.930 194 K CB -0.044 32.320 32.500 -0.227 0.000 0.716 194 K HN 0.122 nan 8.250 nan 0.000 0.444 195 L N 0.447 121.470 121.223 -0.332 0.000 2.141 195 L HA -0.169 4.165 4.340 -0.011 0.000 0.209 195 L C 2.402 179.164 176.870 -0.179 0.000 1.094 195 L CA 1.117 55.813 54.840 -0.239 0.000 0.763 195 L CB -0.240 41.600 42.059 -0.365 0.000 0.908 195 L HN 0.224 nan 8.230 nan 0.000 0.437 196 Q N -0.045 119.572 119.800 -0.306 0.000 2.123 196 Q HA -0.151 4.183 4.340 -0.011 0.000 0.199 196 Q C 2.134 178.087 176.000 -0.079 0.000 0.966 196 Q CA 1.196 56.836 55.803 -0.272 0.000 0.845 196 Q CB 0.069 28.529 28.738 -0.462 0.000 0.907 196 Q HN 0.438 nan 8.270 nan 0.000 0.439 197 K N -0.255 120.108 120.400 -0.061 0.000 2.044 197 K HA -0.014 4.300 4.320 -0.011 0.000 0.204 197 K C 2.180 178.703 176.600 -0.128 0.000 1.049 197 K CA 1.582 57.838 56.287 -0.052 0.000 0.945 197 K CB -0.037 32.445 32.500 -0.030 0.000 0.724 197 K HN 0.063 nan 8.250 nan 0.000 0.440 198 T N 0.218 114.631 114.554 -0.236 0.000 2.777 198 T HA -0.102 4.241 4.350 -0.011 0.000 0.266 198 T C 1.153 175.565 174.700 -0.480 0.000 1.040 198 T CA 1.277 63.120 62.100 -0.429 0.000 1.141 198 T CB -0.195 68.270 68.868 -0.672 0.000 0.868 198 T HN 0.175 nan 8.240 nan 0.000 0.444 199 Y N 0.711 120.975 120.300 -0.061 0.000 2.458 199 Y HA 0.393 4.937 4.550 -0.011 0.000 0.256 199 Y C 0.768 176.657 175.900 -0.017 0.000 1.159 199 Y CA -0.865 57.227 58.100 -0.013 0.000 1.261 199 Y CB -0.281 38.207 38.460 0.046 0.000 1.119 199 Y HN 0.027 nan 8.280 nan 0.000 0.524 200 R N -0.230 120.304 120.500 0.056 0.000 3.322 200 R HA -0.233 4.100 4.340 -0.011 0.000 0.253 200 R C -0.428 175.928 176.300 0.093 0.000 0.987 200 R CA 0.381 56.515 56.100 0.056 0.000 0.666 200 R CB -2.282 28.041 30.300 0.038 0.000 1.072 200 R HN 0.394 nan 8.270 nan 0.000 0.447 201 M N 1.011 120.646 119.600 0.058 0.000 2.252 201 M HA -0.010 4.463 4.480 -0.011 0.000 0.329 201 M C 0.996 177.429 176.300 0.221 0.000 1.101 201 M CA 0.947 56.266 55.300 0.033 0.000 1.117 201 M CB 0.320 32.834 32.600 -0.143 0.000 1.563 201 M HN 0.002 nan 8.290 nan 0.000 0.445 202 E N 2.675 122.994 120.200 0.198 0.000 2.319 202 E HA 0.366 4.709 4.350 -0.011 0.000 0.268 202 E C -2.328 174.482 176.600 0.351 0.000 1.050 202 E CA -1.939 54.597 56.400 0.227 0.000 0.878 202 E CB 0.210 29.968 29.700 0.096 0.000 1.066 202 E HN 0.279 nan 8.360 nan 0.000 0.406 203 P HA 0.067 nan 4.420 nan 0.000 0.271 203 P C -0.941 176.384 177.300 0.041 0.000 1.216 203 P CA -0.084 62.966 63.100 -0.083 0.000 0.776 203 P CB 0.547 32.020 31.700 -0.378 0.000 0.881 204 A N 3.588 126.475 122.820 0.112 0.000 2.404 204 A HA 0.527 4.840 4.320 -0.011 0.000 0.273 204 A C 1.205 178.796 177.584 0.011 0.000 1.144 204 A CA 0.601 52.686 52.037 0.080 0.000 0.806 204 A CB -1.270 17.805 19.000 0.124 0.000 1.080 204 A HN 0.799 nan 8.150 nan 0.000 0.509 205 G N 2.381 111.175 108.800 -0.010 0.000 2.574 205 G HA2 -0.236 3.718 3.960 -0.011 0.000 0.295 205 G HA3 -0.236 3.718 3.960 -0.011 0.000 0.295 205 G C 0.693 175.513 174.900 -0.133 0.000 1.300 205 G CA 0.297 45.376 45.100 -0.035 0.000 0.944 205 G HN 1.679 nan 8.290 nan 0.000 0.551 206 S N 0.173 115.743 115.700 -0.216 0.000 2.967 206 S HA 0.172 4.636 4.470 -0.011 0.000 0.254 206 S C 1.492 175.622 174.600 -0.784 0.000 1.089 206 S CA 1.069 58.916 58.200 -0.589 0.000 1.183 206 S CB 0.703 63.411 63.200 -0.819 0.000 0.848 206 S HN 0.650 nan 8.310 nan 0.000 0.477 207 Q N 1.965 121.567 119.800 -0.331 0.000 2.083 207 Q HA 0.004 4.338 4.340 -0.011 0.000 0.198 207 Q C 1.884 177.743 176.000 -0.235 0.000 0.969 207 Q CA 1.125 56.822 55.803 -0.176 0.000 0.838 207 Q CB -0.382 28.322 28.738 -0.056 0.000 0.900 207 Q HN 0.658 nan 8.270 nan 0.000 0.436 208 G N -0.595 108.039 108.800 -0.276 0.000 3.262 208 G HA2 0.157 4.110 3.960 -0.011 0.000 0.222 208 G HA3 0.157 4.110 3.960 -0.011 0.000 0.222 208 G C 0.354 175.086 174.900 -0.280 0.000 1.269 208 G CA 0.265 45.210 45.100 -0.259 0.000 1.032 208 G HN 0.181 nan 8.290 nan 0.000 0.502 209 V N -0.875 118.796 119.914 -0.404 0.000 5.043 209 V HA 0.218 4.331 4.120 -0.011 0.000 0.147 209 V C 1.553 177.465 176.094 -0.304 0.000 0.943 209 V CA -0.041 61.978 62.300 -0.468 0.000 1.408 209 V CB -0.521 30.814 31.823 -0.814 0.000 2.221 209 V HN 0.578 nan 8.190 nan 0.000 0.440 210 W N 2.164 123.470 121.300 0.010 0.000 3.204 210 W HA 0.421 5.074 4.660 -0.011 0.000 0.249 210 W C 0.714 177.251 176.519 0.029 0.000 1.322 210 W CA 0.195 57.554 57.345 0.023 0.000 1.593 210 W CB -1.044 28.436 29.460 0.035 0.000 1.122 210 W HN 0.399 nan 8.180 nan 0.000 0.710 211 G N 1.638 110.552 108.800 0.189 0.000 2.467 211 G HA2 0.211 4.165 3.960 -0.011 0.000 0.257 211 G HA3 0.211 4.165 3.960 -0.011 0.000 0.257 211 G C 0.408 175.332 174.900 0.039 0.000 1.227 211 G CA -0.633 44.567 45.100 0.167 0.000 0.835 211 G HN 0.128 nan 8.290 nan 0.000 0.556 212 L N 0.339 121.538 121.223 -0.040 0.000 2.187 212 L HA 0.093 4.427 4.340 -0.011 0.000 0.213 212 L C 0.607 177.293 176.870 -0.308 0.000 1.100 212 L CA 1.962 56.635 54.840 -0.279 0.000 0.765 212 L CB -0.171 41.480 42.059 -0.679 0.000 0.904 212 L HN 0.682 nan 8.230 nan 0.000 0.437 213 D N -3.878 116.430 120.400 -0.154 0.000 2.706 213 D HA 0.112 4.745 4.640 -0.011 0.000 0.227 213 D C 0.270 176.552 176.300 -0.030 0.000 1.233 213 D CA -0.437 53.532 54.000 -0.052 0.000 0.768 213 D CB 0.909 41.763 40.800 0.089 0.000 1.490 213 D HN -0.188 nan 8.370 nan 0.000 0.458 214 D N 1.268 121.589 120.400 -0.131 0.000 2.172 214 D HA -0.116 4.518 4.640 -0.011 0.000 0.196 214 D C 0.933 176.967 176.300 -0.443 0.000 0.999 214 D CA 1.587 55.313 54.000 -0.456 0.000 0.856 214 D CB 0.079 40.380 40.800 -0.832 0.000 0.934 214 D HN 0.374 nan 8.370 nan 0.000 0.453 215 F N -1.080 119.025 119.950 0.258 0.000 2.455 215 F HA 0.204 4.725 4.527 -0.011 0.000 0.278 215 F C 0.946 177.011 175.800 0.442 0.000 0.887 215 F CA -0.243 57.992 58.000 0.391 0.000 1.104 215 F CB 0.121 39.365 39.000 0.407 0.000 0.949 215 F HN -0.295 nan 8.300 nan 0.000 0.750 216 Q N -0.597 119.558 119.800 0.593 0.000 2.252 216 Q HA 0.396 4.730 4.340 -0.011 0.000 0.256 216 Q C -0.109 176.215 176.000 0.539 0.000 1.020 216 Q CA -0.369 55.760 55.803 0.543 0.000 0.913 216 Q CB 2.042 31.030 28.738 0.416 0.000 1.286 216 Q HN 0.301 nan 8.270 nan 0.000 0.480 217 F N -1.049 119.114 119.950 0.355 0.000 2.157 217 F HA 0.158 4.679 4.527 -0.011 0.000 0.277 217 F C 1.557 177.375 175.800 0.030 0.000 0.904 217 F CA 0.041 58.207 58.000 0.277 0.000 1.121 217 F CB 0.307 39.449 39.000 0.237 0.000 1.195 217 F HN 0.347 nan 8.300 nan 0.000 0.726 218 L N 2.218 123.464 121.223 0.038 0.000 2.051 218 L HA -0.200 4.134 4.340 -0.011 0.000 0.214 218 L C -0.917 175.560 176.870 -0.656 0.000 1.076 218 L CA 1.648 56.100 54.840 -0.646 0.000 0.758 218 L CB -2.005 39.437 42.059 -1.028 0.000 0.890 218 L HN 0.150 nan 8.230 nan 0.000 0.433 219 P HA -0.191 nan 4.420 nan 0.000 0.221 219 P C 1.411 178.581 177.300 -0.217 0.000 1.145 219 P CA 1.584 64.587 63.100 -0.163 0.000 0.795 219 P CB -0.084 31.544 31.700 -0.121 0.000 0.775 220 F N -0.673 119.215 119.950 -0.103 0.000 2.234 220 F HA 0.008 4.529 4.527 -0.010 0.000 0.296 220 F C 2.544 178.453 175.800 0.183 0.000 1.089 220 F CA 0.719 58.687 58.000 -0.053 0.000 1.343 220 F CB -1.033 37.827 39.000 -0.233 0.000 1.040 220 F HN -0.233 nan 8.300 nan 0.000 0.498 221 I N -1.017 119.668 120.570 0.191 0.000 2.113 221 I HA -0.305 3.858 4.170 -0.011 0.000 0.238 221 I C 2.205 178.429 176.117 0.178 0.000 1.070 221 I CA 1.254 62.615 61.300 0.102 0.000 1.332 221 I CB -0.490 37.385 38.000 -0.208 0.000 1.044 221 I HN 0.170 nan 8.210 nan 0.000 0.402 222 W N 1.020 122.357 121.300 0.062 0.000 2.381 222 W HA -0.003 4.651 4.660 -0.010 0.000 0.301 222 W C 2.629 179.209 176.519 0.101 0.000 1.205 222 W CA 1.110 58.469 57.345 0.024 0.000 1.285 222 W CB -1.854 27.568 29.460 -0.063 0.000 1.133 222 W HN 0.173 nan 8.180 nan 0.000 0.521 223 G N 0.613 109.616 108.800 0.339 0.000 2.440 223 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.218 223 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.218 223 G C 1.667 176.687 174.900 0.200 0.000 1.154 223 G CA 2.117 47.398 45.100 0.300 0.000 0.767 223 G HN 0.329 nan 8.290 nan 0.000 0.552 224 S N -0.056 115.824 115.700 0.301 0.000 2.446 224 S HA -0.006 4.458 4.470 -0.011 0.000 0.225 224 S C 2.348 177.013 174.600 0.108 0.000 1.016 224 S CA 1.368 59.633 58.200 0.108 0.000 0.943 224 S CB -0.228 63.191 63.200 0.365 0.000 0.786 224 S HN 0.332 nan 8.310 nan 0.000 0.508 225 S N 1.996 117.798 115.700 0.171 0.000 2.356 225 S HA -0.261 4.203 4.470 -0.011 0.000 0.223 225 S C 2.174 176.818 174.600 0.073 0.000 1.032 225 S CA 1.655 59.936 58.200 0.135 0.000 1.005 225 S CB -0.776 62.527 63.200 0.171 0.000 0.867 225 S HN 0.734 nan 8.310 nan 0.000 0.449 226 Q N -0.234 119.625 119.800 0.098 0.000 2.248 226 Q HA -0.057 4.277 4.340 -0.011 0.000 0.208 226 Q C 1.545 177.558 176.000 0.022 0.000 0.984 226 Q CA 1.466 57.340 55.803 0.119 0.000 0.875 226 Q CB -0.180 28.699 28.738 0.234 0.000 0.910 226 Q HN 0.617 nan 8.270 nan 0.000 0.433 227 L N 0.483 121.559 121.223 -0.246 0.000 2.628 227 L HA 0.258 4.592 4.340 -0.011 0.000 0.229 227 L C 0.209 176.914 176.870 -0.275 0.000 1.137 227 L CA -0.413 54.073 54.840 -0.591 0.000 0.909 227 L CB 0.314 41.313 42.059 -1.766 0.000 1.137 227 L HN 0.186 nan 8.230 nan 0.000 0.470 228 I N 0.965 121.514 120.570 -0.034 0.000 2.775 228 I HA -0.149 4.015 4.170 -0.011 0.000 0.290 228 I C 0.403 176.578 176.117 0.096 0.000 1.203 228 I CA 0.554 61.908 61.300 0.090 0.000 1.433 228 I CB 0.220 38.269 38.000 0.083 0.000 1.354 228 I HN 0.282 nan 8.210 nan 0.000 0.579 229 D N 2.704 123.187 120.400 0.138 0.000 2.870 229 D HA -0.265 4.369 4.640 -0.011 0.000 0.228 229 D C -0.010 176.359 176.300 0.115 0.000 1.147 229 D CA 0.817 54.885 54.000 0.112 0.000 0.757 229 D CB -1.590 39.251 40.800 0.068 0.000 1.091 229 D HN 0.634 nan 8.370 nan 0.000 0.429 230 H N 0.057 119.174 119.070 0.078 0.000 2.646 230 H HA 0.229 4.779 4.556 -0.010 0.000 0.325 230 H C -0.847 174.548 175.328 0.113 0.000 1.075 230 H CA -1.063 55.022 56.048 0.061 0.000 1.421 230 H CB 1.125 30.852 29.762 -0.058 0.000 1.461 230 H HN -0.139 nan 8.280 nan 0.000 0.525 231 P HA -0.217 nan 4.420 nan 0.000 0.215 231 P C 0.769 178.209 177.300 0.233 0.000 1.157 231 P CA 1.464 64.593 63.100 0.048 0.000 0.868 231 P CB 0.193 31.867 31.700 -0.044 0.000 0.788 232 Y N -0.601 119.881 120.300 0.302 0.000 2.539 232 Y HA 0.291 4.834 4.550 -0.010 0.000 0.284 232 Y C 1.139 177.180 175.900 0.235 0.000 1.134 232 Y CA -0.095 58.143 58.100 0.230 0.000 1.251 232 Y CB 0.138 38.677 38.460 0.132 0.000 1.260 232 Y HN -0.299 nan 8.280 nan 0.000 0.528 233 L N 2.932 124.453 121.223 0.497 0.000 2.315 233 L HA 0.221 4.554 4.340 -0.011 0.000 0.283 233 L C -0.476 176.744 176.870 0.583 0.000 1.089 233 L CA 0.216 55.205 54.840 0.248 0.000 0.833 233 L CB 0.715 42.564 42.059 -0.351 0.000 1.170 233 L HN 0.190 nan 8.230 nan 0.000 0.442 234 E N 4.240 124.833 120.200 0.656 0.000 2.249 234 E HA 0.284 4.627 4.350 -0.011 0.000 0.263 234 E C -1.815 174.601 176.600 -0.307 0.000 0.950 234 E CA -1.915 54.545 56.400 0.100 0.000 0.827 234 E CB 1.705 31.315 29.700 -0.150 0.000 1.220 234 E HN 0.246 nan 8.360 nan 0.000 0.411 235 P HA -0.280 nan 4.420 nan 0.000 0.217 235 P C 1.108 178.034 177.300 -0.623 0.000 1.158 235 P CA 1.791 64.243 63.100 -1.080 0.000 0.887 235 P CB -0.037 31.101 31.700 -0.938 0.000 0.792 236 R N -1.517 118.603 120.500 -0.633 0.000 2.316 236 R HA -0.179 4.155 4.340 -0.011 0.000 0.232 236 R C 1.658 177.593 176.300 -0.609 0.000 1.137 236 R CA 1.408 57.107 56.100 -0.669 0.000 1.012 236 R CB -1.276 28.653 30.300 -0.618 0.000 0.859 236 R HN 0.364 nan 8.270 nan 0.000 0.474 237 H N 0.718 119.638 119.070 -0.250 0.000 2.525 237 H HA -0.019 4.531 4.556 -0.010 0.000 0.275 237 H C 1.331 176.640 175.328 -0.032 0.000 0.984 237 H CA 0.935 56.933 56.048 -0.084 0.000 1.264 237 H CB -0.059 29.749 29.762 0.076 0.000 1.432 237 H HN 0.458 nan 8.280 nan 0.000 0.549 238 F N 1.028 121.036 119.950 0.097 0.000 2.795 238 F HA 0.105 4.625 4.527 -0.011 0.000 0.303 238 F C 1.327 177.092 175.800 -0.059 0.000 1.186 238 F CA -0.080 57.997 58.000 0.128 0.000 1.415 238 F CB -0.658 38.543 39.000 0.334 0.000 1.106 238 F HN -0.085 nan 8.300 nan 0.000 0.558 239 V N -2.585 117.077 119.914 -0.421 0.000 3.578 239 V HA 0.256 4.370 4.120 -0.011 0.000 0.290 239 V C -0.280 175.711 176.094 -0.172 0.000 1.376 239 V CA -0.099 61.899 62.300 -0.505 0.000 1.083 239 V CB -0.728 30.646 31.823 -0.748 0.000 0.911 239 V HN 0.242 nan 8.190 nan 0.000 0.433 240 D N 0.409 120.778 120.400 -0.053 0.000 2.232 240 D HA 0.273 4.907 4.640 -0.011 0.000 0.242 240 D C 1.055 177.412 176.300 0.094 0.000 1.093 240 D CA -0.236 53.788 54.000 0.040 0.000 0.845 240 D CB 1.567 42.410 40.800 0.072 0.000 1.124 240 D HN 0.264 nan 8.370 nan 0.000 0.467 241 E N 2.252 122.511 120.200 0.099 0.000 2.170 241 E HA -0.090 4.254 4.350 -0.011 0.000 0.191 241 E C 1.383 178.044 176.600 0.102 0.000 0.981 241 E CA 0.506 56.975 56.400 0.115 0.000 0.830 241 E CB 0.319 30.086 29.700 0.113 0.000 0.775 241 E HN 0.476 nan 8.360 nan 0.000 0.470 242 K N 0.880 121.332 120.400 0.087 0.000 2.002 242 K HA -0.141 4.173 4.320 -0.011 0.000 0.209 242 K C 2.272 178.923 176.600 0.086 0.000 1.048 242 K CA 1.191 57.523 56.287 0.076 0.000 0.930 242 K CB -0.197 32.340 32.500 0.061 0.000 0.714 242 K HN 0.015 nan 8.250 nan 0.000 0.438 243 A N 1.310 124.188 122.820 0.096 0.000 1.865 243 A HA -0.164 4.150 4.320 -0.011 0.000 0.217 243 A C 2.447 180.118 177.584 0.145 0.000 1.191 243 A CA 1.751 53.849 52.037 0.102 0.000 0.623 243 A CB -0.938 18.136 19.000 0.123 0.000 0.826 243 A HN 0.085 nan 8.150 nan 0.000 0.444 244 V N 1.158 121.179 119.914 0.179 0.000 2.252 244 V HA -0.354 3.760 4.120 -0.011 0.000 0.249 244 V C 2.337 178.558 176.094 0.211 0.000 1.056 244 V CA 2.352 64.782 62.300 0.217 0.000 1.022 244 V CB -0.995 30.967 31.823 0.231 0.000 0.641 244 V HN 0.616 nan 8.190 nan 0.000 0.445 245 N N -0.477 118.316 118.700 0.155 0.000 2.205 245 N HA -0.183 4.551 4.740 -0.011 0.000 0.186 245 N C 1.795 177.468 175.510 0.271 0.000 1.015 245 N CA 1.220 54.369 53.050 0.166 0.000 0.862 245 N CB -0.110 38.431 38.487 0.090 0.000 0.986 245 N HN 0.527 nan 8.380 nan 0.000 0.429 246 E N 0.755 121.061 120.200 0.176 0.000 2.150 246 E HA -0.035 4.308 4.350 -0.011 0.000 0.193 246 E C 0.962 177.640 176.600 0.130 0.000 0.985 246 E CA 0.828 57.302 56.400 0.123 0.000 0.814 246 E CB -0.068 29.668 29.700 0.059 0.000 0.752 246 E HN 0.398 nan 8.360 nan 0.000 0.466 247 N N -0.217 118.596 118.700 0.188 0.000 2.181 247 N HA -0.025 4.709 4.740 -0.011 0.000 0.207 247 N C 1.405 177.027 175.510 0.186 0.000 1.182 247 N CA 0.219 53.379 53.050 0.184 0.000 0.893 247 N CB 0.245 38.864 38.487 0.221 0.000 1.032 247 N HN 0.415 nan 8.380 nan 0.000 0.513 248 H N 0.790 119.936 119.070 0.126 0.000 2.460 248 H HA 0.052 4.602 4.556 -0.010 0.000 0.297 248 H C 1.590 176.939 175.328 0.034 0.000 1.103 248 H CA 1.170 57.281 56.048 0.105 0.000 1.292 248 H CB 0.212 30.032 29.762 0.096 0.000 1.376 248 H HN -0.147 nan 8.280 nan 0.000 0.531 249 K N 0.724 120.819 120.400 -0.508 0.000 2.063 249 K HA -0.131 4.183 4.320 -0.011 0.000 0.208 249 K C 1.267 177.691 176.600 -0.293 0.000 1.048 249 K CA 1.574 57.621 56.287 -0.400 0.000 0.928 249 K CB -0.144 32.149 32.500 -0.345 0.000 0.713 249 K HN 0.644 nan 8.250 nan 0.000 0.442 250 D N -1.161 119.031 120.400 -0.347 0.000 2.346 250 D HA -0.025 4.609 4.640 -0.011 0.000 0.206 250 D C -0.121 175.664 176.300 -0.859 0.000 1.001 250 D CA 0.436 54.046 54.000 -0.651 0.000 0.871 250 D CB 0.275 40.541 40.800 -0.891 0.000 0.943 250 D HN 0.150 nan 8.370 nan 0.000 0.518 251 Y N 0.694 120.929 120.300 -0.108 0.000 2.332 251 Y HA 0.253 4.797 4.550 -0.010 0.000 0.326 251 Y C 1.226 177.103 175.900 -0.038 0.000 0.978 251 Y CA -0.618 57.425 58.100 -0.094 0.000 1.205 251 Y CB 1.475 39.872 38.460 -0.105 0.000 1.131 251 Y HN -0.307 nan 8.280 nan 0.000 0.462 252 M N 2.168 121.808 119.600 0.066 0.000 2.143 252 M HA -0.272 4.202 4.480 -0.011 0.000 0.258 252 M C 1.544 177.860 176.300 0.026 0.000 1.071 252 M CA 2.167 57.499 55.300 0.054 0.000 1.088 252 M CB -0.150 32.511 32.600 0.102 0.000 1.360 252 M HN 0.828 nan 8.290 nan 0.000 0.404 253 F N 0.601 120.514 119.950 -0.062 0.000 2.102 253 F HA -0.227 4.293 4.527 -0.011 0.000 0.298 253 F C 1.687 177.440 175.800 -0.078 0.000 1.105 253 F CA 1.753 59.671 58.000 -0.137 0.000 1.239 253 F CB -0.068 38.861 39.000 -0.118 0.000 0.991 253 F HN 0.095 nan 8.300 nan 0.000 0.474 254 L N -0.377 121.035 121.223 0.315 0.000 2.217 254 L HA -0.124 4.209 4.340 -0.011 0.000 0.211 254 L C 2.226 179.226 176.870 0.216 0.000 1.107 254 L CA 1.143 56.169 54.840 0.310 0.000 0.783 254 L CB -0.720 41.533 42.059 0.324 0.000 0.919 254 L HN 0.138 nan 8.230 nan 0.000 0.442 255 E N 0.282 120.577 120.200 0.159 0.000 2.077 255 E HA -0.193 4.150 4.350 -0.011 0.000 0.193 255 E C 2.291 178.937 176.600 0.077 0.000 0.989 255 E CA 1.652 58.133 56.400 0.134 0.000 0.800 255 E CB -0.184 29.578 29.700 0.104 0.000 0.746 255 E HN 0.433 nan 8.360 nan 0.000 0.452 256 C N 0.638 119.903 119.300 -0.059 0.000 2.398 256 C HA -0.156 4.297 4.460 -0.011 0.000 0.276 256 C C 2.464 177.535 174.990 0.135 0.000 1.222 256 C CA 0.522 59.486 59.018 -0.089 0.000 1.746 256 C CB -1.012 26.349 27.740 -0.630 0.000 2.039 256 C HN 0.481 nan 8.230 nan 0.000 0.470 257 I N 0.680 121.341 120.570 0.151 0.000 2.208 257 I HA -0.158 4.005 4.170 -0.011 0.000 0.245 257 I C 2.443 178.746 176.117 0.310 0.000 1.097 257 I CA 1.520 63.027 61.300 0.345 0.000 1.363 257 I CB -1.554 36.712 38.000 0.443 0.000 1.051 257 I HN 0.301 nan 8.210 nan 0.000 0.413 258 L N 0.388 121.745 121.223 0.223 0.000 2.083 258 L HA -0.205 4.128 4.340 -0.011 0.000 0.209 258 L C 2.395 179.355 176.870 0.150 0.000 1.083 258 L CA 1.629 56.555 54.840 0.143 0.000 0.752 258 L CB -1.028 41.043 42.059 0.020 0.000 0.899 258 L HN 0.086 nan 8.230 nan 0.000 0.433 259 F N 0.139 120.106 119.950 0.028 0.000 2.069 259 F HA -0.239 4.281 4.527 -0.011 0.000 0.298 259 F C 2.274 178.090 175.800 0.027 0.000 1.113 259 F CA 1.937 59.946 58.000 0.014 0.000 1.214 259 F CB -0.398 38.605 39.000 0.005 0.000 0.978 259 F HN 0.080 nan 8.300 nan 0.000 0.474 260 I N -0.084 120.528 120.570 0.071 0.000 2.127 260 I HA -0.386 3.778 4.170 -0.011 0.000 0.241 260 I C 2.410 178.419 176.117 -0.180 0.000 1.075 260 I CA 2.111 63.359 61.300 -0.087 0.000 1.334 260 I CB -0.924 37.095 38.000 0.031 0.000 1.040 260 I HN 0.280 nan 8.210 nan 0.000 0.405 261 T N -2.450 112.112 114.554 0.013 0.000 3.007 261 T HA -0.138 4.205 4.350 -0.011 0.000 0.270 261 T C 1.563 176.233 174.700 -0.050 0.000 1.107 261 T CA 1.006 63.130 62.100 0.041 0.000 1.118 261 T CB -0.312 68.682 68.868 0.210 0.000 0.889 261 T HN 0.413 nan 8.240 nan 0.000 0.506 262 E N -0.079 120.047 120.200 -0.123 0.000 2.230 262 E HA 0.087 4.431 4.350 -0.011 0.000 0.192 262 E C 1.732 178.184 176.600 -0.248 0.000 0.987 262 E CA 0.541 56.844 56.400 -0.161 0.000 0.841 262 E CB 0.042 29.649 29.700 -0.154 0.000 0.783 262 E HN 0.428 nan 8.360 nan 0.000 0.481 263 M N 0.066 119.447 119.600 -0.365 0.000 2.516 263 M HA 0.150 4.624 4.480 -0.011 0.000 0.259 263 M C 0.375 176.509 176.300 -0.278 0.000 1.146 263 M CA 0.665 55.741 55.300 -0.372 0.000 1.122 263 M CB 0.247 32.519 32.600 -0.547 0.000 1.341 263 M HN -0.188 nan 8.290 nan 0.000 0.478 264 K N -0.109 120.100 120.400 -0.319 0.000 2.306 264 K HA 0.546 4.859 4.320 -0.011 0.000 0.236 264 K C -0.382 176.116 176.600 -0.171 0.000 1.013 264 K CA -0.450 55.641 56.287 -0.328 0.000 0.857 264 K CB 1.707 33.803 32.500 -0.673 0.000 1.214 264 K HN -0.101 nan 8.250 nan 0.000 0.449 265 T N -0.480 114.038 114.554 -0.061 0.000 2.930 265 T HA 0.707 5.051 4.350 -0.011 0.000 0.290 265 T C 0.021 174.793 174.700 0.119 0.000 1.052 265 T CA -0.331 61.784 62.100 0.025 0.000 1.017 265 T CB 1.579 70.442 68.868 -0.007 0.000 1.137 265 T HN 0.866 nan 8.240 nan 0.000 0.511 266 G N 1.994 110.841 108.800 0.078 0.000 2.750 266 G HA2 -0.075 3.879 3.960 -0.011 0.000 0.228 266 G HA3 -0.075 3.879 3.960 -0.011 0.000 0.228 266 G C -2.927 172.013 174.900 0.068 0.000 1.367 266 G CA -0.992 44.139 45.100 0.051 0.000 0.871 266 G HN 0.785 nan 8.290 nan 0.000 0.560 267 P HA 0.472 nan 4.420 nan 0.000 0.276 267 P C 0.767 177.830 177.300 -0.395 0.000 1.252 267 P CA -0.653 62.390 63.100 -0.095 0.000 0.802 267 P CB 0.398 32.025 31.700 -0.122 0.000 1.035 268 F N 1.600 121.302 119.950 -0.413 0.000 2.046 268 F HA -0.226 4.294 4.527 -0.011 0.000 0.297 268 F C 2.327 177.814 175.800 -0.521 0.000 1.123 268 F CA 2.337 60.018 58.000 -0.532 0.000 1.199 268 F CB -0.810 38.251 39.000 0.101 0.000 0.972 268 F HN 0.336 nan 8.300 nan 0.000 0.474 269 A N -1.030 121.573 122.820 -0.362 0.000 2.194 269 A HA -0.232 4.081 4.320 -0.011 0.000 0.220 269 A C 2.103 179.408 177.584 -0.465 0.000 1.162 269 A CA 1.973 53.553 52.037 -0.762 0.000 0.674 269 A CB -0.754 17.235 19.000 -1.684 0.000 0.789 269 A HN 0.614 nan 8.150 nan 0.000 0.470 270 E N -1.070 118.883 120.200 -0.412 0.000 2.110 270 E HA -0.097 4.246 4.350 -0.011 0.000 0.193 270 E C 1.834 178.314 176.600 -0.201 0.000 0.950 270 E CA 0.790 57.027 56.400 -0.271 0.000 0.840 270 E CB -0.060 29.507 29.700 -0.222 0.000 0.809 270 E HN 0.908 nan 8.360 nan 0.000 0.465 271 H N -0.920 118.042 119.070 -0.179 0.000 2.470 271 H HA 0.227 4.776 4.556 -0.011 0.000 0.289 271 H C 0.387 175.574 175.328 -0.235 0.000 1.033 271 H CA 0.856 56.785 56.048 -0.198 0.000 1.331 271 H CB 0.109 29.751 29.762 -0.201 0.000 1.414 271 H HN -0.149 nan 8.280 nan 0.000 0.545 272 S N 0.333 115.950 115.700 -0.138 0.000 2.399 272 S HA 0.088 4.552 4.470 -0.011 0.000 0.198 272 S C 0.596 175.239 174.600 0.071 0.000 1.294 272 S CA -0.366 57.780 58.200 -0.090 0.000 1.237 272 S CB 0.205 63.240 63.200 -0.275 0.000 1.286 272 S HN 0.461 nan 8.310 nan 0.000 0.404 273 N N 2.498 121.228 118.700 0.050 0.000 2.132 273 N HA -0.242 4.491 4.740 -0.011 0.000 0.191 273 N C 1.677 177.339 175.510 0.253 0.000 1.015 273 N CA 1.898 55.030 53.050 0.136 0.000 0.864 273 N CB -0.071 38.440 38.487 0.040 0.000 1.006 273 N HN 0.411 nan 8.380 nan 0.000 0.430 274 Q N -0.034 119.869 119.800 0.170 0.000 2.030 274 Q HA 0.012 4.346 4.340 -0.011 0.000 0.204 274 Q C 2.128 178.251 176.000 0.205 0.000 0.986 274 Q CA 1.608 57.503 55.803 0.153 0.000 0.843 274 Q CB -0.342 28.441 28.738 0.075 0.000 0.904 274 Q HN 0.470 nan 8.270 nan 0.000 0.420 275 L N -0.617 120.756 121.223 0.251 0.000 2.046 275 L HA -0.190 4.143 4.340 -0.011 0.000 0.208 275 L C 2.209 179.428 176.870 0.583 0.000 1.077 275 L CA 1.032 56.133 54.840 0.433 0.000 0.747 275 L CB -0.671 41.707 42.059 0.531 0.000 0.896 275 L HN 0.561 nan 8.230 nan 0.000 0.432 276 W N 1.640 123.201 121.300 0.435 0.000 2.302 276 W HA -0.303 4.351 4.660 -0.010 0.000 0.320 276 W C 2.130 178.697 176.519 0.079 0.000 1.241 276 W CA 1.972 59.470 57.345 0.255 0.000 1.264 276 W CB -0.476 29.137 29.460 0.255 0.000 1.154 276 W HN 0.283 nan 8.180 nan 0.000 0.483 277 N N 0.695 119.548 118.700 0.256 0.000 2.309 277 N HA -0.163 4.570 4.740 -0.011 0.000 0.182 277 N C 1.764 177.260 175.510 -0.022 0.000 1.018 277 N CA 1.594 54.695 53.050 0.084 0.000 0.876 277 N CB -0.327 38.268 38.487 0.179 0.000 0.972 277 N HN 0.231 nan 8.380 nan 0.000 0.434 278 I N 1.141 121.755 120.570 0.073 0.000 2.439 278 I HA -0.209 3.955 4.170 -0.011 0.000 0.251 278 I C 2.254 178.359 176.117 -0.020 0.000 1.139 278 I CA 0.610 61.963 61.300 0.088 0.000 1.438 278 I CB -0.033 38.103 38.000 0.227 0.000 1.085 278 I HN 0.110 nan 8.210 nan 0.000 0.427 279 S N 0.971 116.571 115.700 -0.167 0.000 2.387 279 S HA -0.221 4.243 4.470 -0.011 0.000 0.230 279 S C 2.142 176.432 174.600 -0.517 0.000 1.035 279 S CA 1.051 58.902 58.200 -0.583 0.000 1.014 279 S CB -0.783 61.699 63.200 -1.196 0.000 0.836 279 S HN 0.430 nan 8.310 nan 0.000 0.466 280 A N 1.235 123.793 122.820 -0.437 0.000 2.168 280 A HA 0.366 4.680 4.320 -0.011 0.000 0.215 280 A C 0.958 178.384 177.584 -0.264 0.000 1.152 280 A CA 0.110 51.933 52.037 -0.358 0.000 0.716 280 A CB -0.622 18.197 19.000 -0.301 0.000 0.794 280 A HN 0.373 nan 8.150 nan 0.000 0.465 281 V N 1.285 121.059 119.914 -0.233 0.000 2.599 281 V HA 0.011 4.124 4.120 -0.011 0.000 0.300 281 V C -0.961 174.993 176.094 -0.233 0.000 1.034 281 V CA -0.591 61.599 62.300 -0.183 0.000 1.115 281 V CB 0.636 32.380 31.823 -0.132 0.000 0.934 281 V HN 0.304 nan 8.190 nan 0.000 0.485 282 P HA -0.157 nan 4.420 nan 0.000 0.219 282 P C 0.521 177.692 177.300 -0.215 0.000 1.161 282 P CA 1.798 64.796 63.100 -0.171 0.000 0.909 282 P CB 0.151 31.788 31.700 -0.106 0.000 0.793 283 S N -4.069 111.512 115.700 -0.198 0.000 2.651 283 S HA 0.277 4.740 4.470 -0.011 0.000 0.279 283 S C 0.167 174.643 174.600 -0.206 0.000 1.148 283 S CA -0.876 57.202 58.200 -0.203 0.000 0.837 283 S CB -0.102 63.070 63.200 -0.047 0.000 1.138 283 S HN 0.036 nan 8.310 nan 0.000 0.478 284 W N 1.059 122.335 121.300 -0.039 0.000 2.363 284 W HA -0.026 4.628 4.660 -0.009 0.000 0.296 284 W C 2.964 179.475 176.519 -0.012 0.000 1.212 284 W CA 1.310 58.623 57.345 -0.054 0.000 1.260 284 W CB -0.327 29.093 29.460 -0.067 0.000 1.131 284 W HN 0.760 nan 8.180 nan 0.000 0.530 285 S N 0.218 116.056 115.700 0.229 0.000 2.382 285 S HA -0.172 4.291 4.470 -0.011 0.000 0.228 285 S C 1.922 176.588 174.600 0.110 0.000 1.027 285 S CA 1.288 59.578 58.200 0.150 0.000 0.991 285 S CB -0.203 63.062 63.200 0.108 0.000 0.823 285 S HN 0.117 nan 8.310 nan 0.000 0.469 286 K N 0.544 120.986 120.400 0.070 0.000 2.116 286 K HA 0.057 4.371 4.320 -0.011 0.000 0.203 286 K C 2.108 178.747 176.600 0.066 0.000 1.052 286 K CA 0.872 57.186 56.287 0.046 0.000 0.952 286 K CB -0.648 31.852 32.500 -0.000 0.000 0.729 286 K HN 0.295 nan 8.250 nan 0.000 0.446 287 V N 2.671 122.624 119.914 0.064 0.000 2.233 287 V HA -0.306 3.808 4.120 -0.011 0.000 0.247 287 V C 2.334 178.540 176.094 0.186 0.000 1.050 287 V CA 1.968 64.336 62.300 0.113 0.000 1.010 287 V CB -0.691 31.200 31.823 0.113 0.000 0.637 287 V HN 0.478 nan 8.190 nan 0.000 0.444 288 N N -0.476 118.351 118.700 0.211 0.000 2.137 288 N HA -0.261 4.473 4.740 -0.011 0.000 0.190 288 N C 1.982 177.598 175.510 0.178 0.000 1.017 288 N CA 1.819 54.999 53.050 0.217 0.000 0.859 288 N CB -0.000 38.607 38.487 0.200 0.000 1.002 288 N HN 0.623 nan 8.380 nan 0.000 0.428 289 Q N -0.587 119.298 119.800 0.142 0.000 2.083 289 Q HA -0.035 4.299 4.340 -0.011 0.000 0.198 289 Q C 2.051 178.130 176.000 0.131 0.000 0.969 289 Q CA 1.270 57.144 55.803 0.120 0.000 0.838 289 Q CB -0.150 28.641 28.738 0.089 0.000 0.900 289 Q HN 0.407 nan 8.270 nan 0.000 0.436 290 G N 0.108 108.989 108.800 0.135 0.000 2.534 290 G HA2 -0.119 3.835 3.960 -0.011 0.000 0.217 290 G HA3 -0.119 3.835 3.960 -0.011 0.000 0.217 290 G C 1.267 176.292 174.900 0.208 0.000 1.128 290 G CA 0.246 45.433 45.100 0.144 0.000 0.784 290 G HN 0.146 nan 8.290 nan 0.000 0.542 291 L N -0.387 120.986 121.223 0.249 0.000 2.221 291 L HA 0.215 4.549 4.340 -0.011 0.000 0.202 291 L C 2.704 179.794 176.870 0.365 0.000 1.074 291 L CA 0.204 55.265 54.840 0.369 0.000 0.795 291 L CB -0.250 42.035 42.059 0.377 0.000 0.960 291 L HN 0.143 nan 8.230 nan 0.000 0.458 292 I N 0.153 120.870 120.570 0.245 0.000 2.118 292 I HA -0.368 3.795 4.170 -0.011 0.000 0.241 292 I C 2.857 179.087 176.117 0.188 0.000 1.070 292 I CA 1.503 62.920 61.300 0.196 0.000 1.327 292 I CB -0.425 37.662 38.000 0.146 0.000 1.034 292 I HN 0.277 nan 8.210 nan 0.000 0.405 293 R N 0.977 121.575 120.500 0.163 0.000 2.091 293 R HA -0.254 4.079 4.340 -0.011 0.000 0.238 293 R C 2.346 178.730 176.300 0.140 0.000 1.136 293 R CA 2.165 58.343 56.100 0.131 0.000 0.959 293 R CB -0.319 30.050 30.300 0.115 0.000 0.856 293 R HN 0.298 nan 8.270 nan 0.000 0.437 294 M N -0.457 119.273 119.600 0.218 0.000 2.132 294 M HA -0.179 4.295 4.480 -0.011 0.000 0.263 294 M C 1.934 178.326 176.300 0.153 0.000 1.065 294 M CA 1.520 56.983 55.300 0.272 0.000 1.122 294 M CB -0.322 32.560 32.600 0.469 0.000 1.365 294 M HN 0.217 nan 8.290 nan 0.000 0.411 295 Y N 1.244 121.423 120.300 -0.201 0.000 2.165 295 Y HA -0.271 4.273 4.550 -0.010 0.000 0.286 295 Y C 1.997 177.746 175.900 -0.252 0.000 1.155 295 Y CA 1.865 59.550 58.100 -0.692 0.000 1.164 295 Y CB -0.344 37.732 38.460 -0.639 0.000 0.978 295 Y HN 0.205 nan 8.280 nan 0.000 0.513 296 K N -0.436 119.903 120.400 -0.102 0.000 1.978 296 K HA -0.216 4.098 4.320 -0.011 0.000 0.214 296 K C 2.358 178.918 176.600 -0.067 0.000 1.049 296 K CA 1.564 57.807 56.287 -0.073 0.000 0.939 296 K CB -0.582 31.939 32.500 0.035 0.000 0.721 296 K HN 0.345 nan 8.250 nan 0.000 0.441 297 A N 1.302 124.112 122.820 -0.017 0.000 1.933 297 A HA -0.159 4.155 4.320 -0.011 0.000 0.218 297 A C 1.878 179.452 177.584 -0.018 0.000 1.175 297 A CA 1.499 53.533 52.037 -0.006 0.000 0.628 297 A CB -0.164 18.848 19.000 0.020 0.000 0.814 297 A HN 0.214 nan 8.150 nan 0.000 0.444 298 E N -1.787 118.412 120.200 -0.003 0.000 2.364 298 E HA 0.030 4.374 4.350 -0.011 0.000 0.196 298 E C 1.652 178.269 176.600 0.030 0.000 0.990 298 E CA 0.748 57.178 56.400 0.051 0.000 0.886 298 E CB 0.161 29.995 29.700 0.223 0.000 0.866 298 E HN 0.618 nan 8.360 nan 0.000 0.493 299 C N -0.639 118.597 119.300 -0.108 0.000 3.030 299 C HA 0.224 4.678 4.460 -0.011 0.000 0.232 299 C C 2.402 177.293 174.990 -0.164 0.000 2.248 299 C CA -0.107 58.820 59.018 -0.152 0.000 1.528 299 C CB -0.806 26.703 27.740 -0.385 0.000 1.255 299 C HN 0.247 nan 8.230 nan 0.000 0.775 300 L N 1.012 122.070 121.223 -0.276 0.000 2.201 300 L HA 0.024 4.357 4.340 -0.011 0.000 0.212 300 L C 2.143 179.133 176.870 0.200 0.000 1.105 300 L CA 1.567 56.398 54.840 -0.015 0.000 0.775 300 L CB -0.658 41.401 42.059 -0.001 0.000 0.913 300 L HN 0.527 nan 8.230 nan 0.000 0.440 301 E N -0.353 119.888 120.200 0.069 0.000 2.474 301 E HA 0.003 4.347 4.350 -0.011 0.000 0.195 301 E C 0.180 176.814 176.600 0.056 0.000 1.039 301 E CA -0.101 56.349 56.400 0.084 0.000 0.881 301 E CB 0.525 30.238 29.700 0.022 0.000 0.970 301 E HN -0.000 nan 8.360 nan 0.000 0.486 302 K N 0.452 120.869 120.400 0.028 0.000 2.253 302 K HA 0.106 4.419 4.320 -0.011 0.000 0.277 302 K C 0.182 176.813 176.600 0.051 0.000 1.053 302 K CA -0.374 55.933 56.287 0.032 0.000 0.892 302 K CB 0.168 32.671 32.500 0.006 0.000 1.102 302 K HN -0.152 nan 8.250 nan 0.000 0.469 303 F N 6.790 126.708 119.950 -0.053 0.000 2.063 303 F HA -0.162 4.358 4.527 -0.010 0.000 0.298 303 F C -1.045 174.704 175.800 -0.086 0.000 1.109 303 F CA 1.813 59.768 58.000 -0.076 0.000 1.212 303 F CB -0.536 38.428 39.000 -0.061 0.000 0.973 303 F HN 0.612 nan 8.300 nan 0.000 0.480 304 P HA -0.106 nan 4.420 nan 0.000 0.219 304 P C 1.969 179.187 177.300 -0.136 0.000 1.150 304 P CA 1.454 64.489 63.100 -0.109 0.000 0.814 304 P CB -0.031 31.739 31.700 0.116 0.000 0.787 305 V N -0.873 118.999 119.914 -0.070 0.000 2.548 305 V HA -0.126 3.988 4.120 -0.011 0.000 0.249 305 V C 2.002 178.010 176.094 -0.144 0.000 1.055 305 V CA 1.480 63.749 62.300 -0.051 0.000 1.065 305 V CB -0.582 31.256 31.823 0.025 0.000 0.681 305 V HN 0.047 nan 8.190 nan 0.000 0.462 306 I N -0.220 120.195 120.570 -0.259 0.000 4.227 306 I HA 0.040 4.204 4.170 -0.011 0.000 0.334 306 I C 2.253 178.083 176.117 -0.478 0.000 1.341 306 I CA 0.553 61.654 61.300 -0.332 0.000 1.123 306 I CB 0.183 37.973 38.000 -0.351 0.000 1.097 306 I HN 0.405 nan 8.210 nan 0.000 0.399 307 Q N -0.731 118.668 119.800 -0.668 0.000 2.291 307 Q HA -0.185 4.149 4.340 -0.011 0.000 0.206 307 Q C 0.891 176.539 176.000 -0.588 0.000 0.976 307 Q CA 1.562 56.884 55.803 -0.802 0.000 0.875 307 Q CB -0.510 27.462 28.738 -1.276 0.000 0.927 307 Q HN 0.486 nan 8.270 nan 0.000 0.450 308 H N -0.754 118.173 119.070 -0.239 0.000 2.539 308 H HA 0.132 4.681 4.556 -0.011 0.000 0.269 308 H C -0.486 174.756 175.328 -0.143 0.000 0.980 308 H CA -0.398 55.557 56.048 -0.155 0.000 1.152 308 H CB -0.216 29.461 29.762 -0.141 0.000 1.407 308 H HN 0.216 nan 8.280 nan 0.000 0.564 309 F N 3.095 122.874 119.950 -0.285 0.000 2.578 309 F HA 0.034 4.555 4.527 -0.011 0.000 0.381 309 F C 0.431 175.943 175.800 -0.479 0.000 1.069 309 F CA -0.081 57.660 58.000 -0.431 0.000 1.231 309 F CB 0.489 39.023 39.000 -0.778 0.000 1.086 309 F HN -0.243 nan 8.300 nan 0.000 0.564 310 K N 6.969 126.922 120.400 -0.744 0.000 2.159 310 K HA 0.351 4.664 4.320 -0.011 0.000 0.266 310 K C -1.297 175.006 176.600 -0.495 0.000 0.975 310 K CA -0.439 55.581 56.287 -0.445 0.000 0.865 310 K CB 1.332 33.577 32.500 -0.425 0.000 1.087 310 K HN 0.432 nan 8.250 nan 0.000 0.446 311 F N 0.106 120.103 119.950 0.078 0.000 2.467 311 F HA 0.524 5.045 4.527 -0.010 0.000 0.336 311 F C 1.000 176.889 175.800 0.148 0.000 1.123 311 F CA -0.471 57.642 58.000 0.188 0.000 0.964 311 F CB 2.159 41.275 39.000 0.194 0.000 1.136 311 F HN 0.643 nan 8.300 nan 0.000 0.447 312 G N 0.414 109.419 108.800 0.342 0.000 3.214 312 G HA2 0.348 4.301 3.960 -0.011 0.000 0.188 312 G HA3 0.348 4.301 3.960 -0.011 0.000 0.188 312 G C 0.470 175.516 174.900 0.244 0.000 1.126 312 G CA 0.097 45.350 45.100 0.256 0.000 0.796 312 G HN 0.559 nan 8.290 nan 0.000 0.631 313 S N -0.747 115.086 115.700 0.222 0.000 2.404 313 S HA 0.095 4.559 4.470 -0.011 0.000 0.223 313 S C 2.341 177.046 174.600 0.176 0.000 1.040 313 S CA 0.691 59.000 58.200 0.183 0.000 0.957 313 S CB -0.394 62.886 63.200 0.134 0.000 0.826 313 S HN 0.290 nan 8.310 nan 0.000 0.491 314 L N 0.268 121.617 121.223 0.210 0.000 2.141 314 L HA 0.249 4.582 4.340 -0.011 0.000 0.209 314 L C 0.324 177.268 176.870 0.122 0.000 1.094 314 L CA 0.870 55.804 54.840 0.156 0.000 0.763 314 L CB -0.251 41.898 42.059 0.151 0.000 0.908 314 L HN 0.301 nan 8.230 nan 0.000 0.437 315 L N 0.924 122.254 121.223 0.178 0.000 2.480 315 L HA 0.353 4.687 4.340 -0.011 0.000 0.253 315 L C -2.479 174.584 176.870 0.322 0.000 1.324 315 L CA -1.544 53.426 54.840 0.217 0.000 0.916 315 L CB 1.167 43.355 42.059 0.215 0.000 1.160 315 L HN -0.169 nan 8.230 nan 0.000 0.503 316 P HA 0.189 nan 4.420 nan 0.000 0.276 316 P C 0.592 177.968 177.300 0.127 0.000 1.252 316 P CA -0.435 62.743 63.100 0.129 0.000 0.802 316 P CB 2.202 33.816 31.700 -0.142 0.000 1.035 317 I N 0.524 121.133 120.570 0.065 0.000 3.030 317 I HA -0.003 4.161 4.170 -0.011 0.000 0.270 317 I C 1.060 177.132 176.117 -0.075 0.000 1.211 317 I CA 0.364 61.599 61.300 -0.108 0.000 1.479 317 I CB -1.062 36.727 38.000 -0.352 0.000 1.105 317 I HN 0.413 nan 8.210 nan 0.000 0.447 318 H N 0.907 120.010 119.070 0.055 0.000 3.016 318 H HA 0.215 4.765 4.556 -0.011 0.000 0.345 318 H C -2.420 172.932 175.328 0.041 0.000 1.066 318 H CA -2.242 53.829 56.048 0.039 0.000 1.390 318 H CB -1.250 28.539 29.762 0.046 0.000 1.344 318 H HN 0.043 nan 8.280 nan 0.000 0.605 319 P HA -0.068 nan 4.420 nan 0.000 0.269 319 P C -0.220 177.202 177.300 0.204 0.000 1.211 319 P CA -0.339 62.852 63.100 0.152 0.000 0.781 319 P CB 0.432 32.191 31.700 0.097 0.000 0.877 320 V N 2.915 122.891 119.914 0.103 0.000 2.458 320 V HA 0.048 4.161 4.120 -0.011 0.000 0.287 320 V C 0.049 176.200 176.094 0.096 0.000 1.009 320 V CA 0.466 62.823 62.300 0.095 0.000 1.091 320 V CB -0.725 31.130 31.823 0.053 0.000 0.960 320 V HN 0.673 nan 8.190 nan 0.000 0.476 321 T N 4.196 118.822 114.554 0.119 0.000 2.875 321 T HA 0.642 4.986 4.350 -0.011 0.000 0.307 321 T C 0.033 174.765 174.700 0.054 0.000 1.013 321 T CA 0.029 62.177 62.100 0.079 0.000 0.970 321 T CB 0.381 69.299 68.868 0.084 0.000 0.986 321 T HN 1.043 nan 8.240 nan 0.000 0.536 322 S N 0.000 115.722 115.700 0.037 0.000 2.498 322 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 322 S CA 0.000 58.216 58.200 0.027 0.000 1.107 322 S CB 0.000 63.216 63.200 0.027 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517