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_E 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 0.000 175.386 175.510 -0.207 0.000 1.280 22 N CA 0.000 52.913 53.050 -0.229 0.000 0.885 22 N CB 0.000 38.374 38.487 -0.188 0.000 1.341 23 F N 2.091 122.062 119.950 0.034 0.000 2.472 23 F HA 0.531 5.058 4.527 -0.001 0.000 0.312 23 F C 0.762 176.585 175.800 0.039 0.000 1.256 23 F CA -0.177 57.846 58.000 0.039 0.000 1.275 23 F CB 0.317 39.335 39.000 0.030 0.000 1.228 23 F HN 0.090 nan 8.300 nan 0.000 0.567 24 I N -1.127 119.605 120.570 0.270 0.000 2.771 24 I HA 0.270 4.439 4.170 -0.001 0.000 0.291 24 I C -1.263 174.919 176.117 0.109 0.000 1.527 24 I CA -1.082 60.309 61.300 0.151 0.000 1.024 24 I CB 0.730 38.798 38.000 0.114 0.000 1.388 24 I HN 0.194 nan 8.210 nan 0.000 0.447 25 I N 3.917 124.520 120.570 0.056 0.000 2.821 25 I HA 0.115 4.284 4.170 -0.001 0.000 0.294 25 I C -1.946 174.164 176.117 -0.012 0.000 1.210 25 I CA -0.811 60.488 61.300 -0.000 0.000 1.430 25 I CB -0.536 37.456 38.000 -0.012 0.000 1.356 25 I HN 0.465 nan 8.210 nan 0.000 0.563 26 P HA 0.214 nan 4.420 nan 0.000 0.271 26 P C -0.738 176.500 177.300 -0.103 0.000 1.216 26 P CA -0.253 62.778 63.100 -0.116 0.000 0.776 26 P CB 0.613 32.077 31.700 -0.393 0.000 0.881 27 K N 0.630 121.031 120.400 0.003 0.000 2.409 27 K HA 0.543 4.862 4.320 -0.001 0.000 0.252 27 K C -0.672 175.994 176.600 0.109 0.000 1.036 27 K CA -1.336 54.972 56.287 0.036 0.000 0.871 27 K CB 1.547 34.092 32.500 0.075 0.000 1.374 27 K HN 0.042 nan 8.250 nan 0.000 0.459 28 K N 0.502 120.962 120.400 0.101 0.000 2.401 28 K HA 0.000 4.320 4.320 -0.001 0.000 0.278 28 K C -0.278 176.392 176.600 0.116 0.000 1.018 28 K CA 0.207 56.558 56.287 0.107 0.000 0.981 28 K CB 0.515 33.068 32.500 0.089 0.000 0.933 28 K HN 0.648 nan 8.250 nan 0.000 0.477 29 E N 3.422 123.654 120.200 0.055 0.000 2.639 29 E HA 0.102 4.452 4.350 -0.001 0.000 0.225 29 E C -0.297 176.076 176.600 -0.379 0.000 0.921 29 E CA 0.032 56.362 56.400 -0.115 0.000 1.184 29 E CB 0.566 30.212 29.700 -0.091 0.000 1.160 29 E HN 0.548 nan 8.360 nan 0.000 0.547 30 I N 2.955 123.305 120.570 -0.367 0.000 2.282 30 I HA 0.139 4.309 4.170 -0.001 0.000 0.290 30 I C 1.005 176.987 176.117 -0.225 0.000 1.090 30 I CA -0.076 61.092 61.300 -0.220 0.000 1.231 30 I CB 0.239 38.189 38.000 -0.083 0.000 1.434 30 I HN -0.008 nan 8.210 nan 0.000 0.487 31 H N 2.925 122.101 119.070 0.176 0.000 2.800 31 H HA 0.198 4.753 4.556 -0.001 0.000 0.257 31 H C 0.772 176.160 175.328 0.099 0.000 0.967 31 H CA 0.401 56.552 56.048 0.171 0.000 1.192 31 H CB 0.929 30.743 29.762 0.087 0.000 1.441 31 H HN 0.515 nan 8.280 nan 0.000 0.461 32 T N -1.685 112.940 114.554 0.119 0.000 2.831 32 T HA 0.335 4.684 4.350 -0.001 0.000 0.287 32 T C 1.571 176.209 174.700 -0.103 0.000 1.070 32 T CA -0.251 61.814 62.100 -0.057 0.000 1.010 32 T CB 1.694 70.554 68.868 -0.013 0.000 1.264 32 T HN -0.155 nan 8.240 nan 0.000 0.532 33 V N -0.323 119.496 119.914 -0.158 0.000 2.282 33 V HA -0.069 4.050 4.120 -0.001 0.000 0.249 33 V C -0.617 175.461 176.094 -0.027 0.000 1.057 33 V CA 1.491 63.729 62.300 -0.103 0.000 1.032 33 V CB -2.527 29.238 31.823 -0.096 0.000 0.645 33 V HN 0.653 nan 8.190 nan 0.000 0.447 34 P HA -0.166 nan 4.420 nan 0.000 0.216 34 P C 1.219 178.529 177.300 0.016 0.000 1.154 34 P CA 1.941 65.040 63.100 -0.002 0.000 0.865 34 P CB -0.184 31.516 31.700 0.001 0.000 0.789 35 D N -1.692 118.726 120.400 0.029 0.000 2.178 35 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 35 D C 1.884 178.236 176.300 0.086 0.000 0.980 35 D CA 1.024 55.045 54.000 0.036 0.000 0.842 35 D CB -0.421 40.394 40.800 0.024 0.000 0.948 35 D HN 0.103 nan 8.370 nan 0.000 0.472 36 M N 0.520 120.189 119.600 0.115 0.000 2.080 36 M HA -0.074 4.406 4.480 -0.001 0.000 0.260 36 M C 2.437 178.835 176.300 0.163 0.000 1.068 36 M CA 1.273 56.695 55.300 0.204 0.000 1.109 36 M CB -1.570 31.127 32.600 0.162 0.000 1.342 36 M HN 0.027 nan 8.290 nan 0.000 0.405 37 G N 0.197 109.030 108.800 0.055 0.000 2.446 37 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 37 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 37 G C 1.785 176.670 174.900 -0.026 0.000 1.168 37 G CA 0.863 45.955 45.100 -0.014 0.000 0.771 37 G HN 0.423 nan 8.290 nan 0.000 0.551 38 K N -0.574 119.831 120.400 0.007 0.000 2.059 38 K HA -0.180 4.139 4.320 -0.001 0.000 0.212 38 K C 2.136 178.739 176.600 0.005 0.000 1.050 38 K CA 1.571 57.852 56.287 -0.011 0.000 0.927 38 K CB -0.357 32.129 32.500 -0.023 0.000 0.714 38 K HN 0.636 nan 8.250 nan 0.000 0.447 39 W N 2.098 123.311 121.300 -0.144 0.000 2.379 39 W HA -0.225 4.435 4.660 -0.001 0.000 0.307 39 W C 1.241 177.715 176.519 -0.076 0.000 1.200 39 W CA 1.090 58.370 57.345 -0.107 0.000 1.297 39 W CB -0.075 29.366 29.460 -0.033 0.000 1.140 39 W HN -0.097 nan 8.180 nan 0.000 0.507 40 K N 0.796 120.899 120.400 -0.495 0.000 2.044 40 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 40 K C 2.128 178.347 176.600 -0.635 0.000 1.049 40 K CA 2.024 57.788 56.287 -0.873 0.000 0.927 40 K CB -0.850 31.312 32.500 -0.565 0.000 0.713 40 K HN 0.154 nan 8.250 nan 0.000 0.443 41 R N 0.971 121.281 120.500 -0.316 0.000 2.235 41 R HA 0.037 4.376 4.340 -0.001 0.000 0.213 41 R C 0.606 176.835 176.300 -0.117 0.000 1.059 41 R CA 0.501 56.487 56.100 -0.191 0.000 0.997 41 R CB -0.203 30.032 30.300 -0.108 0.000 0.884 41 R HN 0.252 nan 8.270 nan 0.000 0.462 42 S N -0.294 115.340 115.700 -0.109 0.000 2.617 42 S HA 0.035 4.505 4.470 -0.001 0.000 0.269 42 S C 0.969 175.587 174.600 0.030 0.000 1.292 42 S CA -0.824 57.367 58.200 -0.015 0.000 1.010 42 S CB 1.972 65.176 63.200 0.006 0.000 0.944 42 S HN 0.009 nan 8.310 nan 0.000 0.536 43 Q N 2.047 121.883 119.800 0.061 0.000 2.029 43 Q HA -0.152 4.188 4.340 -0.001 0.000 0.209 43 Q C 2.307 178.385 176.000 0.129 0.000 0.999 43 Q CA 2.756 58.614 55.803 0.091 0.000 0.857 43 Q CB -1.368 27.407 28.738 0.061 0.000 0.926 43 Q HN 1.002 nan 8.270 nan 0.000 0.415 44 A N -0.434 122.504 122.820 0.196 0.000 1.923 44 A HA -0.321 3.998 4.320 -0.001 0.000 0.222 44 A C 2.064 179.785 177.584 0.229 0.000 1.258 44 A CA 2.138 54.388 52.037 0.355 0.000 0.670 44 A CB -1.550 17.895 19.000 0.742 0.000 0.834 44 A HN 0.690 nan 8.150 nan 0.000 0.470 45 Y N -0.054 120.161 120.300 -0.142 0.000 2.034 45 Y HA -0.151 4.399 4.550 -0.001 0.000 0.269 45 Y C 2.856 178.671 175.900 -0.143 0.000 1.125 45 Y CA 2.326 60.122 58.100 -0.506 0.000 1.097 45 Y CB -0.725 37.226 38.460 -0.848 0.000 0.978 45 Y HN 0.338 nan 8.280 nan 0.000 0.480 46 A N 0.131 123.063 122.820 0.186 0.000 1.948 46 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 46 A C 1.814 179.457 177.584 0.097 0.000 1.177 46 A CA 2.157 54.283 52.037 0.148 0.000 0.636 46 A CB -1.074 18.000 19.000 0.124 0.000 0.815 46 A HN 0.653 nan 8.150 nan 0.000 0.449 47 D N -1.581 118.883 120.400 0.108 0.000 2.103 47 D HA -0.217 4.423 4.640 -0.001 0.000 0.190 47 D C 1.710 178.085 176.300 0.124 0.000 0.997 47 D CA 1.924 55.991 54.000 0.111 0.000 0.833 47 D CB -0.566 40.307 40.800 0.123 0.000 0.961 47 D HN 0.633 nan 8.370 nan 0.000 0.447 48 Y N 0.345 120.646 120.300 0.001 0.000 2.145 48 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 48 Y C 2.208 178.145 175.900 0.062 0.000 1.145 48 Y CA 1.080 59.194 58.100 0.024 0.000 1.148 48 Y CB -0.296 38.159 38.460 -0.008 0.000 0.981 48 Y HN -0.082 nan 8.280 nan 0.000 0.507 49 I N 0.642 121.238 120.570 0.044 0.000 2.394 49 I HA -0.108 4.061 4.170 -0.001 0.000 0.251 49 I C 2.402 178.540 176.117 0.036 0.000 1.136 49 I CA 1.517 62.818 61.300 0.001 0.000 1.425 49 I CB -1.100 36.844 38.000 -0.093 0.000 1.079 49 I HN 0.345 nan 8.210 nan 0.000 0.425 50 G N -0.160 108.677 108.800 0.061 0.000 2.484 50 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.215 50 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.215 50 G C 1.729 176.670 174.900 0.067 0.000 1.219 50 G CA 0.883 46.023 45.100 0.067 0.000 0.791 50 G HN 0.415 nan 8.290 nan 0.000 0.550 51 F N 1.244 121.147 119.950 -0.079 0.000 2.111 51 F HA -0.227 4.299 4.527 -0.001 0.000 0.300 51 F C 2.349 178.100 175.800 -0.082 0.000 1.088 51 F CA 1.491 59.427 58.000 -0.108 0.000 1.243 51 F CB -0.023 38.882 39.000 -0.157 0.000 0.996 51 F HN 0.045 nan 8.300 nan 0.000 0.483 52 I N -0.118 120.434 120.570 -0.030 0.000 2.233 52 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 52 I C 2.539 178.709 176.117 0.089 0.000 1.093 52 I CA 1.217 62.529 61.300 0.020 0.000 1.380 52 I CB -1.426 36.549 38.000 -0.041 0.000 1.067 52 I HN 0.242 nan 8.210 nan 0.000 0.413 53 L N 0.179 121.429 121.223 0.045 0.000 2.201 53 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 53 L C 2.334 179.205 176.870 0.001 0.000 1.105 53 L CA 1.230 56.103 54.840 0.054 0.000 0.775 53 L CB -0.331 41.759 42.059 0.051 0.000 0.913 53 L HN 0.263 nan 8.230 nan 0.000 0.440 54 T N -0.852 113.661 114.554 -0.067 0.000 2.978 54 T HA -0.027 4.323 4.350 -0.001 0.000 0.262 54 T C 1.880 176.440 174.700 -0.233 0.000 1.063 54 T CA 0.536 62.563 62.100 -0.122 0.000 1.140 54 T CB 0.008 68.810 68.868 -0.111 0.000 0.886 54 T HN 0.165 nan 8.240 nan 0.000 0.470 55 L N 1.274 122.280 121.223 -0.362 0.000 2.056 55 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 55 L C 2.656 179.243 176.870 -0.472 0.000 1.078 55 L CA 1.033 55.519 54.840 -0.590 0.000 0.749 55 L CB -0.557 40.911 42.059 -0.983 0.000 0.901 55 L HN 0.234 nan 8.230 nan 0.000 0.433 56 N N 0.470 119.107 118.700 -0.104 0.000 2.036 56 N HA -0.295 4.445 4.740 -0.001 0.000 0.195 56 N C 1.753 177.247 175.510 -0.027 0.000 1.037 56 N CA 1.967 55.080 53.050 0.105 0.000 0.855 56 N CB -0.009 38.614 38.487 0.227 0.000 1.033 56 N HN 0.333 nan 8.380 nan 0.000 0.423 57 E N -0.949 119.215 120.200 -0.061 0.000 2.208 57 E HA 0.014 4.364 4.350 -0.001 0.000 0.193 57 E C 1.825 178.347 176.600 -0.129 0.000 0.988 57 E CA 1.403 57.763 56.400 -0.067 0.000 0.828 57 E CB -0.700 28.971 29.700 -0.047 0.000 0.763 57 E HN 0.399 nan 8.360 nan 0.000 0.478 58 G N 0.250 108.925 108.800 -0.208 0.000 2.464 58 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.217 58 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.217 58 G C 1.427 176.123 174.900 -0.340 0.000 1.138 58 G CA 0.818 45.761 45.100 -0.262 0.000 0.793 58 G HN 0.353 nan 8.290 nan 0.000 0.539 59 V N -1.959 117.723 119.914 -0.386 0.000 3.647 59 V HA 0.353 4.472 4.120 -0.001 0.000 0.279 59 V C 0.944 176.927 176.094 -0.185 0.000 1.314 59 V CA -0.421 61.599 62.300 -0.467 0.000 1.125 59 V CB -0.512 30.947 31.823 -0.607 0.000 0.907 59 V HN 0.158 nan 8.190 nan 0.000 0.434 60 K N 1.894 122.217 120.400 -0.127 0.000 2.472 60 K HA 0.282 4.601 4.320 -0.001 0.000 0.280 60 K C 1.269 177.845 176.600 -0.039 0.000 1.028 60 K CA 1.126 57.388 56.287 -0.042 0.000 1.045 60 K CB -0.065 32.415 32.500 -0.033 0.000 0.902 60 K HN 0.814 nan 8.250 nan 0.000 0.478 61 G N 3.279 112.091 108.800 0.020 0.000 2.148 61 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.254 61 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.254 61 G C -0.394 174.538 174.900 0.053 0.000 0.981 61 G CA 0.453 45.573 45.100 0.033 0.000 0.670 61 G HN 0.608 nan 8.290 nan 0.000 0.528 62 K N -0.135 120.319 120.400 0.091 0.000 2.281 62 K HA 0.591 4.910 4.320 -0.001 0.000 0.242 62 K C 0.038 176.765 176.600 0.212 0.000 0.971 62 K CA -0.901 55.447 56.287 0.102 0.000 0.834 62 K CB 1.738 34.228 32.500 -0.017 0.000 1.181 62 K HN 0.111 nan 8.250 nan 0.000 0.435 63 K N 1.337 121.793 120.400 0.094 0.000 2.118 63 K HA 0.233 4.553 4.320 -0.001 0.000 0.267 63 K C 1.086 177.538 176.600 -0.246 0.000 0.991 63 K CA -0.370 55.781 56.287 -0.226 0.000 0.916 63 K CB 0.942 33.300 32.500 -0.235 0.000 1.041 63 K HN 0.411 nan 8.250 nan 0.000 0.455 64 L N 1.267 122.107 121.223 -0.639 0.000 2.263 64 L HA -0.205 4.135 4.340 -0.001 0.000 0.216 64 L C 1.860 178.630 176.870 -0.166 0.000 1.111 64 L CA 1.475 55.868 54.840 -0.745 0.000 0.773 64 L CB -0.549 41.175 42.059 -0.558 0.000 0.906 64 L HN 0.816 nan 8.230 nan 0.000 0.439 65 T N -4.025 110.489 114.554 -0.066 0.000 3.163 65 T HA 0.053 4.403 4.350 -0.001 0.000 0.252 65 T C 0.296 175.082 174.700 0.143 0.000 1.056 65 T CA -0.524 61.593 62.100 0.028 0.000 0.947 65 T CB -0.449 68.396 68.868 -0.039 0.000 1.016 65 T HN 0.039 nan 8.240 nan 0.000 0.554 66 F N 3.281 123.324 119.950 0.155 0.000 2.572 66 F HA 0.260 4.786 4.527 -0.001 0.000 0.370 66 F C 0.359 176.287 175.800 0.215 0.000 1.103 66 F CA -1.221 56.900 58.000 0.203 0.000 1.286 66 F CB 0.385 39.553 39.000 0.281 0.000 1.105 66 F HN 0.131 nan 8.300 nan 0.000 0.583 67 E N 6.665 126.464 120.200 -0.668 0.000 2.220 67 E HA 0.061 4.410 4.350 -0.001 0.000 0.272 67 E C -1.328 174.697 176.600 -0.959 0.000 1.099 67 E CA 0.174 56.161 56.400 -0.688 0.000 0.907 67 E CB 0.127 29.574 29.700 -0.422 0.000 1.022 67 E HN 0.579 nan 8.360 nan 0.000 0.428 68 Y N 0.053 120.038 120.300 -0.526 0.000 2.576 68 Y HA 0.496 5.045 4.550 -0.001 0.000 0.346 68 Y C -0.214 175.588 175.900 -0.164 0.000 1.018 68 Y CA -1.769 56.124 58.100 -0.346 0.000 1.050 68 Y CB 0.748 39.111 38.460 -0.161 0.000 1.280 68 Y HN 0.076 nan 8.280 nan 0.000 0.474 69 R N 2.056 122.611 120.500 0.091 0.000 2.498 69 R HA 0.179 4.518 4.340 -0.001 0.000 0.334 69 R C -0.990 175.376 176.300 0.110 0.000 1.106 69 R CA -0.282 55.846 56.100 0.048 0.000 0.995 69 R CB -0.346 29.979 30.300 0.042 0.000 0.989 69 R HN 0.602 nan 8.270 nan 0.000 0.455 70 V N 2.609 122.536 119.914 0.022 0.000 2.387 70 V HA 0.033 4.153 4.120 -0.001 0.000 0.260 70 V C 1.223 177.339 176.094 0.036 0.000 1.054 70 V CA -0.086 62.244 62.300 0.050 0.000 0.967 70 V CB 0.931 32.736 31.823 -0.030 0.000 1.036 70 V HN 0.616 nan 8.190 nan 0.000 0.481 71 S N 2.789 118.523 115.700 0.056 0.000 2.645 71 S HA 0.180 4.649 4.470 -0.001 0.000 0.266 71 S C 1.199 175.817 174.600 0.031 0.000 1.258 71 S CA -0.463 57.758 58.200 0.036 0.000 0.990 71 S CB 1.178 64.399 63.200 0.035 0.000 0.967 71 S HN 0.851 nan 8.310 nan 0.000 0.556 72 E N 0.773 120.986 120.200 0.023 0.000 2.358 72 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 72 E C 1.718 178.335 176.600 0.028 0.000 1.010 72 E CA 0.742 57.155 56.400 0.022 0.000 0.856 72 E CB -0.109 29.601 29.700 0.017 0.000 0.795 72 E HN 0.624 nan 8.360 nan 0.000 0.504 73 A N 1.057 123.894 122.820 0.029 0.000 1.898 73 A HA -0.061 4.258 4.320 -0.001 0.000 0.214 73 A C 2.106 179.719 177.584 0.048 0.000 1.183 73 A CA 0.407 52.462 52.037 0.029 0.000 0.622 73 A CB -0.271 18.737 19.000 0.014 0.000 0.824 73 A HN 0.155 nan 8.150 nan 0.000 0.444 74 I N 0.458 121.063 120.570 0.058 0.000 2.127 74 I HA -0.263 3.906 4.170 -0.001 0.000 0.241 74 I C 2.312 178.483 176.117 0.090 0.000 1.075 74 I CA 1.844 63.196 61.300 0.087 0.000 1.334 74 I CB -1.533 36.529 38.000 0.104 0.000 1.040 74 I HN 0.476 nan 8.210 nan 0.000 0.405 75 E N 0.482 120.722 120.200 0.067 0.000 2.160 75 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 75 E C 1.973 178.604 176.600 0.050 0.000 0.991 75 E CA 0.899 57.332 56.400 0.054 0.000 0.810 75 E CB 0.068 29.787 29.700 0.033 0.000 0.742 75 E HN 0.348 nan 8.360 nan 0.000 0.466 76 K N 0.185 120.616 120.400 0.051 0.000 2.314 76 K HA 0.044 4.363 4.320 -0.001 0.000 0.198 76 K C 2.026 178.670 176.600 0.074 0.000 1.045 76 K CA 0.323 56.639 56.287 0.048 0.000 0.988 76 K CB 0.144 32.667 32.500 0.038 0.000 0.783 76 K HN 0.197 nan 8.250 nan 0.000 0.484 77 L N 0.270 121.557 121.223 0.107 0.000 2.072 77 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 77 L C 2.277 179.247 176.870 0.165 0.000 1.079 77 L CA 0.542 55.485 54.840 0.172 0.000 0.752 77 L CB -0.471 41.717 42.059 0.215 0.000 0.906 77 L HN -0.169 nan 8.230 nan 0.000 0.436 78 V N 0.305 120.299 119.914 0.132 0.000 2.392 78 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 78 V C 2.714 178.841 176.094 0.054 0.000 1.059 78 V CA 1.935 64.296 62.300 0.101 0.000 1.051 78 V CB -0.720 31.154 31.823 0.087 0.000 0.658 78 V HN 0.494 nan 8.190 nan 0.000 0.455 79 A N -0.693 122.149 122.820 0.038 0.000 1.929 79 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 79 A C 2.211 179.779 177.584 -0.026 0.000 1.176 79 A CA 1.786 53.821 52.037 -0.002 0.000 0.628 79 A CB -0.497 18.500 19.000 -0.006 0.000 0.816 79 A HN 0.501 nan 8.150 nan 0.000 0.444 80 L N -0.263 120.968 121.223 0.013 0.000 2.012 80 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 80 L C 2.322 179.172 176.870 -0.033 0.000 1.073 80 L CA 1.650 56.487 54.840 -0.005 0.000 0.748 80 L CB -0.235 41.881 42.059 0.094 0.000 0.891 80 L HN 0.433 nan 8.230 nan 0.000 0.431 81 L N -0.406 120.837 121.223 0.033 0.000 2.201 81 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 81 L C 2.199 179.045 176.870 -0.041 0.000 1.105 81 L CA 0.623 55.475 54.840 0.020 0.000 0.775 81 L CB -0.792 41.300 42.059 0.056 0.000 0.913 81 L HN 0.355 nan 8.230 nan 0.000 0.440 82 N N -0.313 118.352 118.700 -0.058 0.000 2.188 82 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 82 N C 1.862 177.277 175.510 -0.159 0.000 1.018 82 N CA 1.752 54.752 53.050 -0.083 0.000 0.858 82 N CB -0.457 37.993 38.487 -0.063 0.000 0.989 82 N HN 0.311 nan 8.380 nan 0.000 0.426 83 T N 1.458 115.856 114.554 -0.260 0.000 2.708 83 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 83 T C 1.992 176.269 174.700 -0.705 0.000 1.037 83 T CA 0.720 62.492 62.100 -0.547 0.000 1.146 83 T CB -0.248 68.213 68.868 -0.679 0.000 0.865 83 T HN 0.006 nan 8.240 nan 0.000 0.435 84 L N 1.616 122.613 121.223 -0.376 0.000 1.994 84 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 84 L C 2.445 179.462 176.870 0.245 0.000 1.071 84 L CA 1.626 56.493 54.840 0.045 0.000 0.745 84 L CB -1.103 41.081 42.059 0.209 0.000 0.892 84 L HN 0.193 nan 8.230 nan 0.000 0.431 85 D N -0.204 120.237 120.400 0.068 0.000 2.126 85 D HA -0.271 4.369 4.640 -0.001 0.000 0.190 85 D C 2.413 178.750 176.300 0.061 0.000 1.001 85 D CA 1.514 55.531 54.000 0.028 0.000 0.841 85 D CB -0.042 40.732 40.800 -0.043 0.000 0.949 85 D HN 0.127 nan 8.370 nan 0.000 0.446 86 R N -1.093 119.414 120.500 0.012 0.000 2.120 86 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 86 R C 2.120 178.545 176.300 0.208 0.000 1.123 86 R CA 1.091 57.215 56.100 0.041 0.000 0.975 86 R CB -0.300 29.971 30.300 -0.048 0.000 0.866 86 R HN 0.317 nan 8.270 nan 0.000 0.446 87 W N 0.640 122.027 121.300 0.144 0.000 2.425 87 W HA -0.052 4.607 4.660 -0.001 0.000 0.277 87 W C 1.750 178.466 176.519 0.328 0.000 1.231 87 W CA 0.364 57.833 57.345 0.206 0.000 1.248 87 W CB -0.519 29.054 29.460 0.188 0.000 1.117 87 W HN 0.127 nan 8.180 nan 0.000 0.568 88 I N 0.341 121.206 120.570 0.492 0.000 2.142 88 I HA -0.340 3.829 4.170 -0.001 0.000 0.240 88 I C 1.918 178.130 176.117 0.158 0.000 1.078 88 I CA 1.884 63.318 61.300 0.224 0.000 1.343 88 I CB -0.594 37.387 38.000 -0.032 0.000 1.046 88 I HN -0.192 nan 8.210 nan 0.000 0.405 89 D N 0.813 121.284 120.400 0.118 0.000 2.116 89 D HA -0.215 4.424 4.640 -0.001 0.000 0.193 89 D C 1.979 178.343 176.300 0.107 0.000 0.998 89 D CA 1.328 55.373 54.000 0.075 0.000 0.836 89 D CB -0.267 40.568 40.800 0.058 0.000 0.951 89 D HN 0.416 nan 8.370 nan 0.000 0.449 90 E N -0.467 119.829 120.200 0.160 0.000 2.409 90 E HA -0.023 4.326 4.350 -0.001 0.000 0.198 90 E C -0.025 176.659 176.600 0.139 0.000 1.024 90 E CA 0.688 57.175 56.400 0.145 0.000 0.861 90 E CB 0.088 29.895 29.700 0.178 0.000 0.788 90 E HN 0.148 nan 8.360 nan 0.000 0.521 91 T N 3.494 118.162 114.554 0.189 0.000 3.154 91 T HA 0.216 4.566 4.350 -0.001 0.000 0.381 91 T C -2.454 172.374 174.700 0.215 0.000 1.368 91 T CA -1.447 60.776 62.100 0.205 0.000 1.155 91 T CB 1.256 70.308 68.868 0.307 0.000 1.120 91 T HN 0.001 nan 8.240 nan 0.000 0.570 92 P HA 0.393 nan 4.420 nan 0.000 0.278 92 P C -2.799 174.604 177.300 0.172 0.000 1.238 92 P CA -1.909 61.264 63.100 0.121 0.000 0.794 92 P CB 0.027 31.769 31.700 0.070 0.000 0.955 93 P HA 0.019 nan 4.420 nan 0.000 0.269 93 P C -0.222 177.143 177.300 0.109 0.000 1.209 93 P CA -0.026 63.191 63.100 0.195 0.000 0.776 93 P CB 0.142 31.930 31.700 0.148 0.000 0.876 94 V N -0.958 119.012 119.914 0.094 0.000 2.863 94 V HA 0.387 4.507 4.120 -0.001 0.000 0.307 94 V C 0.237 176.359 176.094 0.047 0.000 1.061 94 V CA -0.846 61.490 62.300 0.059 0.000 1.024 94 V CB 0.636 32.488 31.823 0.048 0.000 1.049 94 V HN 0.288 nan 8.190 nan 0.000 0.471 95 D N 2.762 123.182 120.400 0.033 0.000 2.455 95 D HA 0.374 5.014 4.640 -0.001 0.000 0.241 95 D C 0.026 176.341 176.300 0.025 0.000 1.138 95 D CA 0.741 54.755 54.000 0.024 0.000 0.877 95 D CB 0.697 41.508 40.800 0.017 0.000 1.187 95 D HN 0.893 nan 8.370 nan 0.000 0.451 96 Q N 0.741 120.554 119.800 0.021 0.000 2.545 96 Q HA 0.379 4.719 4.340 -0.001 0.000 0.273 96 Q C -2.517 173.490 176.000 0.012 0.000 0.975 96 Q CA -1.143 54.673 55.803 0.022 0.000 0.876 96 Q CB 0.747 29.506 28.738 0.035 0.000 1.472 96 Q HN -0.019 nan 8.270 nan 0.000 0.389 97 P HA -0.059 nan 4.420 nan 0.000 0.216 97 P C 0.361 177.655 177.300 -0.010 0.000 1.153 97 P CA 0.759 63.859 63.100 0.001 0.000 0.844 97 P CB 0.129 31.834 31.700 0.009 0.000 0.787 98 S N 0.173 115.880 115.700 0.012 0.000 2.558 98 S HA -0.044 4.426 4.470 -0.001 0.000 0.291 98 S C 1.383 175.938 174.600 -0.074 0.000 1.306 98 S CA -0.374 57.834 58.200 0.013 0.000 1.056 98 S CB 0.291 63.556 63.200 0.108 0.000 0.836 98 S HN 0.064 nan 8.310 nan 0.000 0.504 99 R N 2.694 123.042 120.500 -0.253 0.000 2.276 99 R HA 0.058 4.398 4.340 -0.001 0.000 0.196 99 R C -0.100 175.946 176.300 -0.423 0.000 0.961 99 R CA 0.395 56.254 56.100 -0.402 0.000 1.024 99 R CB -0.139 29.793 30.300 -0.614 0.000 0.940 99 R HN 0.605 nan 8.270 nan 0.000 0.480 100 F N 0.149 120.103 119.950 0.007 0.000 2.415 100 F HA 0.374 4.901 4.527 -0.000 0.000 0.220 100 F C 1.575 177.382 175.800 0.011 0.000 0.876 100 F CA -0.120 57.885 58.000 0.007 0.000 1.067 100 F CB -0.840 38.161 39.000 0.001 0.000 2.152 100 F HN -0.118 nan 8.300 nan 0.000 0.651 101 G N 1.384 110.332 108.800 0.246 0.000 2.299 101 G HA2 0.020 3.979 3.960 -0.001 0.000 0.256 101 G HA3 0.020 3.979 3.960 -0.001 0.000 0.256 101 G C -0.178 174.781 174.900 0.098 0.000 1.259 101 G CA -0.408 44.758 45.100 0.109 0.000 0.943 101 G HN 0.483 nan 8.290 nan 0.000 0.479 102 N N 1.990 120.759 118.700 0.115 0.000 2.454 102 N HA -0.009 4.731 4.740 -0.001 0.000 0.254 102 N C 1.124 176.674 175.510 0.066 0.000 1.228 102 N CA 0.039 53.158 53.050 0.116 0.000 0.900 102 N CB 0.722 39.327 38.487 0.197 0.000 1.089 102 N HN 0.390 nan 8.380 nan 0.000 0.449 103 K N 2.407 122.838 120.400 0.052 0.000 2.439 103 K HA 0.028 4.347 4.320 -0.001 0.000 0.197 103 K C 1.528 178.122 176.600 -0.009 0.000 1.041 103 K CA 0.650 56.954 56.287 0.028 0.000 0.970 103 K CB 0.057 32.576 32.500 0.032 0.000 0.773 103 K HN 0.613 nan 8.250 nan 0.000 0.479 104 A N 0.005 122.801 122.820 -0.040 0.000 2.121 104 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 104 A C 1.843 179.206 177.584 -0.369 0.000 1.154 104 A CA 0.778 52.752 52.037 -0.105 0.000 0.679 104 A CB -0.556 18.477 19.000 0.056 0.000 0.795 104 A HN 0.467 nan 8.150 nan 0.000 0.458 105 Y N 1.039 120.876 120.300 -0.772 0.000 2.097 105 Y HA -0.293 4.256 4.550 -0.001 0.000 0.282 105 Y C 2.474 178.309 175.900 -0.107 0.000 1.152 105 Y CA 2.270 59.949 58.100 -0.702 0.000 1.136 105 Y CB -0.256 37.898 38.460 -0.509 0.000 0.975 105 Y HN 0.290 nan 8.280 nan 0.000 0.498 106 R N -0.798 119.761 120.500 0.097 0.000 2.103 106 R HA -0.189 4.151 4.340 -0.001 0.000 0.242 106 R C 2.228 178.530 176.300 0.004 0.000 1.142 106 R CA 1.966 58.118 56.100 0.087 0.000 0.960 106 R CB -1.023 29.327 30.300 0.083 0.000 0.858 106 R HN 0.319 nan 8.270 nan 0.000 0.439 107 T N 0.192 114.727 114.554 -0.032 0.000 2.746 107 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 107 T C 1.223 175.868 174.700 -0.092 0.000 1.039 107 T CA 1.392 63.456 62.100 -0.060 0.000 1.142 107 T CB -0.260 68.585 68.868 -0.037 0.000 0.866 107 T HN 0.496 nan 8.240 nan 0.000 0.444 108 W N 0.508 121.640 121.300 -0.279 0.000 2.355 108 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 108 W C 2.036 178.356 176.519 -0.332 0.000 1.206 108 W CA 0.999 58.169 57.345 -0.290 0.000 1.284 108 W CB -0.572 28.736 29.460 -0.253 0.000 1.145 108 W HN 0.276 nan 8.180 nan 0.000 0.502 109 Y N 1.240 121.317 120.300 -0.372 0.000 2.097 109 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 109 Y C 2.493 178.133 175.900 -0.432 0.000 1.152 109 Y CA 2.922 60.724 58.100 -0.496 0.000 1.136 109 Y CB -1.233 37.016 38.460 -0.352 0.000 0.975 109 Y HN 0.032 nan 8.280 nan 0.000 0.498 110 A N 0.286 122.954 122.820 -0.253 0.000 1.896 110 A HA -0.388 3.932 4.320 -0.001 0.000 0.220 110 A C 2.220 179.537 177.584 -0.445 0.000 1.206 110 A CA 2.560 54.425 52.037 -0.287 0.000 0.647 110 A CB -1.069 17.833 19.000 -0.163 0.000 0.828 110 A HN 0.523 nan 8.150 nan 0.000 0.455 111 K N -0.657 119.421 120.400 -0.537 0.000 2.015 111 K HA -0.163 4.156 4.320 -0.001 0.000 0.220 111 K C 1.868 178.001 176.600 -0.779 0.000 1.055 111 K CA 2.150 58.005 56.287 -0.721 0.000 0.951 111 K CB -0.544 31.356 32.500 -1.000 0.000 0.725 111 K HN 0.415 nan 8.250 nan 0.000 0.449 112 L N 0.353 121.037 121.223 -0.899 0.000 2.291 112 L HA -0.115 4.225 4.340 -0.001 0.000 0.214 112 L C 1.578 178.111 176.870 -0.561 0.000 1.120 112 L CA 1.303 55.751 54.840 -0.653 0.000 0.799 112 L CB -0.280 41.336 42.059 -0.738 0.000 0.925 112 L HN 0.338 nan 8.230 nan 0.000 0.446 113 D N -0.412 119.556 120.400 -0.721 0.000 2.133 113 D HA -0.235 4.405 4.640 -0.001 0.000 0.195 113 D C 2.053 178.157 176.300 -0.327 0.000 0.997 113 D CA 1.265 54.926 54.000 -0.565 0.000 0.840 113 D CB 0.237 40.723 40.800 -0.523 0.000 0.947 113 D HN 0.256 nan 8.370 nan 0.000 0.452 114 E N 0.176 120.188 120.200 -0.313 0.000 2.016 114 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 114 E C 1.498 178.008 176.600 -0.150 0.000 0.985 114 E CA 0.785 57.059 56.400 -0.210 0.000 0.802 114 E CB -0.211 29.361 29.700 -0.214 0.000 0.762 114 E HN 0.412 nan 8.360 nan 0.000 0.448 115 E N 0.649 120.761 120.200 -0.146 0.000 2.365 115 E HA 0.122 4.472 4.350 -0.001 0.000 0.188 115 E C 1.228 177.853 176.600 0.041 0.000 1.102 115 E CA 0.151 56.556 56.400 0.007 0.000 0.927 115 E CB 0.013 29.825 29.700 0.187 0.000 1.073 115 E HN 0.149 nan 8.360 nan 0.000 0.467 116 A N 1.643 124.440 122.820 -0.039 0.000 1.832 116 A HA -0.194 4.126 4.320 -0.001 0.000 0.214 116 A C 2.065 179.654 177.584 0.007 0.000 1.200 116 A CA 1.096 53.116 52.037 -0.028 0.000 0.610 116 A CB -0.277 18.676 19.000 -0.079 0.000 0.842 116 A HN 0.207 nan 8.150 nan 0.000 0.444 117 E N 0.444 120.639 120.200 -0.008 0.000 2.085 117 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 117 E C 1.750 178.358 176.600 0.014 0.000 0.994 117 E CA 1.347 57.748 56.400 0.001 0.000 0.801 117 E CB -0.429 29.261 29.700 -0.016 0.000 0.743 117 E HN 0.682 nan 8.360 nan 0.000 0.453 118 N N 0.804 119.513 118.700 0.016 0.000 2.223 118 N HA -0.131 4.609 4.740 -0.001 0.000 0.185 118 N C 2.025 177.555 175.510 0.034 0.000 1.016 118 N CA 0.787 53.852 53.050 0.024 0.000 0.863 118 N CB -0.070 38.436 38.487 0.031 0.000 0.983 118 N HN 0.166 nan 8.380 nan 0.000 0.429 119 L N 0.728 121.978 121.223 0.044 0.000 2.095 119 L HA -0.045 4.294 4.340 -0.001 0.000 0.204 119 L C 2.390 179.303 176.870 0.071 0.000 1.080 119 L CA 0.450 55.316 54.840 0.043 0.000 0.759 119 L CB -0.225 41.854 42.059 0.034 0.000 0.914 119 L HN -0.070 nan 8.230 nan 0.000 0.439 120 V N 0.243 120.214 119.914 0.095 0.000 2.332 120 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 120 V C 2.699 178.822 176.094 0.048 0.000 1.055 120 V CA 1.851 64.220 62.300 0.114 0.000 1.038 120 V CB -0.761 31.135 31.823 0.122 0.000 0.651 120 V HN 0.503 nan 8.190 nan 0.000 0.450 121 A N 0.382 123.219 122.820 0.028 0.000 2.070 121 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 121 A C 2.314 179.907 177.584 0.014 0.000 1.159 121 A CA 2.191 54.233 52.037 0.009 0.000 0.656 121 A CB -0.765 18.239 19.000 0.007 0.000 0.800 121 A HN 0.662 nan 8.150 nan 0.000 0.453 122 T N -3.738 110.830 114.554 0.023 0.000 3.088 122 T HA 0.142 4.492 4.350 -0.001 0.000 0.259 122 T C 1.311 176.026 174.700 0.025 0.000 1.122 122 T CA 1.088 63.200 62.100 0.021 0.000 1.095 122 T CB 0.234 69.112 68.868 0.016 0.000 0.930 122 T HN 0.096 nan 8.240 nan 0.000 0.508 123 V N 0.157 120.089 119.914 0.029 0.000 3.151 123 V HA 0.268 4.388 4.120 -0.001 0.000 0.241 123 V C 0.870 176.965 176.094 0.000 0.000 1.173 123 V CA -0.025 62.290 62.300 0.024 0.000 1.154 123 V CB 0.665 32.514 31.823 0.044 0.000 0.898 123 V HN 0.294 nan 8.190 nan 0.000 0.473 124 V N 4.023 123.928 119.914 -0.014 0.000 2.432 124 V HA 0.307 4.427 4.120 -0.001 0.000 0.275 124 V C -1.945 174.131 176.094 -0.031 0.000 1.043 124 V CA -1.694 60.579 62.300 -0.045 0.000 0.925 124 V CB 1.172 32.945 31.823 -0.083 0.000 0.985 124 V HN 0.313 nan 8.190 nan 0.000 0.466 125 P HA 0.068 nan 4.420 nan 0.000 0.270 125 P C 0.807 178.099 177.300 -0.013 0.000 1.227 125 P CA 0.055 63.172 63.100 0.027 0.000 0.788 125 P CB 0.486 32.270 31.700 0.139 0.000 0.926 126 T N -0.684 113.900 114.554 0.051 0.000 2.904 126 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 126 T C 1.596 176.324 174.700 0.046 0.000 1.059 126 T CA 1.394 63.517 62.100 0.038 0.000 1.137 126 T CB -0.834 68.066 68.868 0.054 0.000 0.879 126 T HN 0.643 nan 8.240 nan 0.000 0.467 127 H N 0.937 120.018 119.070 0.018 0.000 2.546 127 H HA 0.142 4.698 4.556 -0.001 0.000 0.277 127 H C 1.283 176.635 175.328 0.039 0.000 1.004 127 H CA 0.685 56.749 56.048 0.026 0.000 1.231 127 H CB -0.313 29.463 29.762 0.023 0.000 1.382 127 H HN 0.347 nan 8.280 nan 0.000 0.580 128 L N 0.410 121.360 121.223 -0.455 0.000 3.069 128 L HA 0.360 4.699 4.340 -0.001 0.000 0.271 128 L C 2.258 179.033 176.870 -0.158 0.000 1.201 128 L CA 0.292 54.932 54.840 -0.332 0.000 1.015 128 L CB 0.351 42.143 42.059 -0.444 0.000 1.371 128 L HN 0.193 nan 8.230 nan 0.000 0.574 129 A N 0.649 123.409 122.820 -0.100 0.000 2.070 129 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 129 A C 2.284 179.820 177.584 -0.079 0.000 1.159 129 A CA 1.519 53.510 52.037 -0.077 0.000 0.656 129 A CB -0.219 18.761 19.000 -0.033 0.000 0.800 129 A HN 0.382 nan 8.150 nan 0.000 0.453 130 A N -0.849 121.952 122.820 -0.032 0.000 2.248 130 A HA 0.369 4.688 4.320 -0.001 0.000 0.210 130 A C 2.006 179.464 177.584 -0.210 0.000 1.174 130 A CA 1.319 53.362 52.037 0.011 0.000 0.750 130 A CB -0.529 18.577 19.000 0.176 0.000 0.780 130 A HN 0.883 nan 8.150 nan 0.000 0.478 131 A N -0.997 121.517 122.820 -0.511 0.000 2.044 131 A HA 0.257 4.576 4.320 -0.001 0.000 0.213 131 A C 1.962 179.274 177.584 -0.454 0.000 1.169 131 A CA 0.879 52.322 52.037 -0.989 0.000 0.724 131 A CB -0.497 17.905 19.000 -0.997 0.000 0.840 131 A HN 0.267 nan 8.150 nan 0.000 0.463 132 V N 1.250 121.013 119.914 -0.253 0.000 2.236 132 V HA -0.281 3.839 4.120 -0.001 0.000 0.255 132 V C -0.081 175.958 176.094 -0.091 0.000 1.068 132 V CA 3.030 65.254 62.300 -0.125 0.000 1.044 132 V CB -1.694 30.085 31.823 -0.073 0.000 0.653 132 V HN 0.409 nan 8.190 nan 0.000 0.448 133 P HA -0.168 nan 4.420 nan 0.000 0.215 133 P C 1.714 178.979 177.300 -0.059 0.000 1.157 133 P CA 1.794 64.860 63.100 -0.056 0.000 0.863 133 P CB -0.034 31.644 31.700 -0.036 0.000 0.787 134 E N -0.221 119.934 120.200 -0.074 0.000 2.051 134 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 134 E C 1.876 178.463 176.600 -0.023 0.000 0.991 134 E CA 1.154 57.523 56.400 -0.052 0.000 0.799 134 E CB -0.475 29.227 29.700 0.002 0.000 0.748 134 E HN -0.096 nan 8.360 nan 0.000 0.449 135 V N 1.079 120.981 119.914 -0.021 0.000 2.407 135 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 135 V C 2.383 178.611 176.094 0.224 0.000 1.055 135 V CA 1.745 64.101 62.300 0.094 0.000 1.049 135 V CB -0.467 31.319 31.823 -0.061 0.000 0.662 135 V HN 0.475 nan 8.190 nan 0.000 0.455 136 A N -0.649 122.242 122.820 0.119 0.000 1.968 136 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 136 A C 2.371 179.995 177.584 0.066 0.000 1.169 136 A CA 1.545 53.664 52.037 0.136 0.000 0.638 136 A CB -0.545 18.486 19.000 0.052 0.000 0.812 136 A HN 0.306 nan 8.150 nan 0.000 0.446 137 V N -0.873 119.018 119.914 -0.038 0.000 2.250 137 V HA -0.386 3.733 4.120 -0.001 0.000 0.253 137 V C 2.387 178.385 176.094 -0.160 0.000 1.065 137 V CA 2.538 64.740 62.300 -0.162 0.000 1.039 137 V CB -1.127 30.514 31.823 -0.305 0.000 0.647 137 V HN 0.708 nan 8.190 nan 0.000 0.446 138 Y N -0.832 119.481 120.300 0.022 0.000 2.241 138 Y HA -0.248 4.302 4.550 -0.001 0.000 0.286 138 Y C 2.148 178.064 175.900 0.028 0.000 1.166 138 Y CA 1.789 59.909 58.100 0.033 0.000 1.203 138 Y CB -0.686 37.844 38.460 0.117 0.000 0.977 138 Y HN 0.224 nan 8.280 nan 0.000 0.529 139 L N 0.459 121.722 121.223 0.066 0.000 1.994 139 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 139 L C 2.209 179.097 176.870 0.031 0.000 1.071 139 L CA 1.896 56.632 54.840 -0.172 0.000 0.745 139 L CB -0.471 41.422 42.059 -0.276 0.000 0.892 139 L HN 0.028 nan 8.230 nan 0.000 0.431 140 K N -0.476 119.940 120.400 0.027 0.000 2.074 140 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 140 K C 1.596 178.341 176.600 0.242 0.000 1.048 140 K CA 1.617 57.950 56.287 0.076 0.000 0.926 140 K CB -0.146 32.356 32.500 0.004 0.000 0.713 140 K HN 0.369 nan 8.250 nan 0.000 0.444 141 E N 0.093 120.399 120.200 0.178 0.000 2.463 141 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 141 E C 0.891 177.706 176.600 0.358 0.000 1.083 141 E CA 0.440 56.969 56.400 0.216 0.000 0.872 141 E CB 0.530 30.251 29.700 0.035 0.000 0.966 141 E HN 0.268 nan 8.360 nan 0.000 0.491 142 S N -0.788 115.153 115.700 0.402 0.000 2.650 142 S HA 0.075 4.545 4.470 -0.001 0.000 0.240 142 S C 1.115 176.090 174.600 0.625 0.000 1.007 142 S CA -0.061 58.442 58.200 0.506 0.000 0.984 142 S CB 0.073 63.564 63.200 0.484 0.000 0.910 142 S HN 0.069 nan 8.310 nan 0.000 0.509 143 V N -2.697 117.543 119.914 0.544 0.000 3.252 143 V HA 0.778 4.898 4.120 -0.001 0.000 0.320 143 V C 0.736 177.102 176.094 0.454 0.000 1.459 143 V CA 0.036 62.672 62.300 0.559 0.000 1.095 143 V CB -0.385 31.834 31.823 0.660 0.000 0.997 143 V HN 0.894 nan 8.190 nan 0.000 0.469 144 G N 0.925 109.678 108.800 -0.079 0.000 2.362 144 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.517 144 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.517 144 G C -1.248 173.406 174.900 -0.411 0.000 1.256 144 G CA -0.117 44.600 45.100 -0.639 0.000 1.027 144 G HN 0.661 nan 8.290 nan 0.000 0.491 145 N N -0.256 118.279 118.700 -0.275 0.000 2.354 145 N HA 0.491 5.231 4.740 -0.001 0.000 0.287 145 N C 1.170 176.584 175.510 -0.159 0.000 1.016 145 N CA 0.318 53.276 53.050 -0.154 0.000 0.871 145 N CB 2.033 40.485 38.487 -0.060 0.000 1.299 145 N HN 0.593 nan 8.380 nan 0.000 0.482 146 S N 2.045 117.599 115.700 -0.242 0.000 2.382 146 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 146 S C 1.298 175.883 174.600 -0.026 0.000 1.027 146 S CA 1.943 60.088 58.200 -0.091 0.000 0.991 146 S CB 0.113 63.163 63.200 -0.250 0.000 0.823 146 S HN 0.743 nan 8.310 nan 0.000 0.469 147 T N 1.140 115.652 114.554 -0.070 0.000 2.706 147 T HA 0.057 4.406 4.350 -0.001 0.000 0.255 147 T C 1.902 176.565 174.700 -0.061 0.000 1.048 147 T CA 0.652 62.723 62.100 -0.049 0.000 1.153 147 T CB -0.272 68.567 68.868 -0.048 0.000 0.865 147 T HN 0.265 nan 8.240 nan 0.000 0.414 148 R N 0.769 121.220 120.500 -0.082 0.000 2.323 148 R HA 0.157 4.497 4.340 -0.001 0.000 0.198 148 R C -0.146 176.087 176.300 -0.111 0.000 0.988 148 R CA 0.030 56.075 56.100 -0.091 0.000 1.041 148 R CB -0.576 29.674 30.300 -0.083 0.000 0.926 148 R HN 0.442 nan 8.270 nan 0.000 0.476 149 I N 2.875 123.345 120.570 -0.167 0.000 7.174 149 I HA -0.337 3.832 4.170 -0.001 0.000 0.126 149 I C -0.985 174.986 176.117 -0.244 0.000 1.730 149 I CA 0.876 61.988 61.300 -0.313 0.000 2.263 149 I CB -1.155 36.720 38.000 -0.208 0.000 3.407 149 I HN 0.361 nan 8.210 nan 0.000 0.233 150 D N 2.602 122.871 120.400 -0.218 0.000 2.559 150 D HA 0.686 5.326 4.640 -0.001 0.000 0.250 150 D C -0.905 175.397 176.300 0.004 0.000 1.135 150 D CA -0.836 53.152 54.000 -0.021 0.000 0.955 150 D CB 1.459 42.292 40.800 0.054 0.000 1.442 150 D HN 0.160 nan 8.370 nan 0.000 0.471 151 Y N -0.698 119.658 120.300 0.093 0.000 2.504 151 Y HA 0.603 5.153 4.550 -0.001 0.000 0.344 151 Y C -0.646 175.530 175.900 0.460 0.000 1.023 151 Y CA -0.409 57.757 58.100 0.110 0.000 1.020 151 Y CB 2.027 40.459 38.460 -0.047 0.000 1.282 151 Y HN 0.785 nan 8.280 nan 0.000 0.454 152 G N 0.610 109.477 108.800 0.113 0.000 2.975 152 G HA2 0.332 4.291 3.960 -0.001 0.000 0.291 152 G HA3 0.332 4.291 3.960 -0.001 0.000 0.291 152 G C 0.153 175.070 174.900 0.028 0.000 1.334 152 G CA -0.259 44.956 45.100 0.191 0.000 0.843 152 G HN 0.745 nan 8.290 nan 0.000 0.548 153 T N -2.284 112.386 114.554 0.194 0.000 2.995 153 T HA 0.085 4.435 4.350 -0.001 0.000 0.269 153 T C 2.356 177.148 174.700 0.152 0.000 1.091 153 T CA 1.704 63.964 62.100 0.267 0.000 1.128 153 T CB -0.296 68.794 68.868 0.369 0.000 0.891 153 T HN 0.825 nan 8.240 nan 0.000 0.492 154 G N 1.368 110.177 108.800 0.014 0.000 2.476 154 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 154 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 154 G C 1.281 176.113 174.900 -0.113 0.000 1.164 154 G CA 1.126 46.167 45.100 -0.099 0.000 0.768 154 G HN 0.670 nan 8.290 nan 0.000 0.560 155 H N -0.385 118.631 119.070 -0.089 0.000 2.363 155 H HA 0.077 4.633 4.556 -0.001 0.000 0.301 155 H C 2.344 177.779 175.328 0.178 0.000 1.074 155 H CA 1.224 57.241 56.048 -0.051 0.000 1.354 155 H CB -0.001 29.584 29.762 -0.294 0.000 1.397 155 H HN 0.443 nan 8.280 nan 0.000 0.516 156 E N 0.900 121.281 120.200 0.303 0.000 2.118 156 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 156 E C 2.137 179.089 176.600 0.586 0.000 0.992 156 E CA 0.889 57.672 56.400 0.638 0.000 0.804 156 E CB -0.083 30.026 29.700 0.681 0.000 0.741 156 E HN 0.519 nan 8.360 nan 0.000 0.458 157 A N 0.601 123.688 122.820 0.445 0.000 2.066 157 A HA 0.095 4.415 4.320 -0.001 0.000 0.218 157 A C 2.206 180.057 177.584 0.446 0.000 1.157 157 A CA 1.212 53.529 52.037 0.467 0.000 0.670 157 A CB -0.281 18.874 19.000 0.259 0.000 0.804 157 A HN 0.382 nan 8.150 nan 0.000 0.453 158 A N -1.111 121.918 122.820 0.350 0.000 1.898 158 A HA 0.079 4.399 4.320 -0.001 0.000 0.214 158 A C 1.932 179.737 177.584 0.367 0.000 1.183 158 A CA 1.276 53.481 52.037 0.280 0.000 0.622 158 A CB -0.647 18.489 19.000 0.226 0.000 0.824 158 A HN 0.537 nan 8.150 nan 0.000 0.444 159 F N 1.133 121.243 119.950 0.266 0.000 2.134 159 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 159 F C 2.528 178.526 175.800 0.330 0.000 1.097 159 F CA 0.988 59.100 58.000 0.187 0.000 1.264 159 F CB -0.360 38.474 39.000 -0.278 0.000 1.001 159 F HN 0.251 nan 8.300 nan 0.000 0.479 160 A N 0.230 123.317 122.820 0.445 0.000 1.908 160 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 160 A C 2.431 180.083 177.584 0.112 0.000 1.181 160 A CA 1.907 54.157 52.037 0.355 0.000 0.627 160 A CB -1.565 17.713 19.000 0.462 0.000 0.818 160 A HN 0.462 nan 8.150 nan 0.000 0.445 161 A N -1.136 121.847 122.820 0.273 0.000 1.902 161 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 161 A C 2.061 179.410 177.584 -0.393 0.000 1.181 161 A CA 1.640 53.674 52.037 -0.004 0.000 0.623 161 A CB -0.750 18.224 19.000 -0.043 0.000 0.818 161 A HN 0.850 nan 8.150 nan 0.000 0.443 162 F N 0.130 119.847 119.950 -0.388 0.000 2.293 162 F HA -0.036 4.490 4.527 -0.001 0.000 0.300 162 F C 1.638 177.199 175.800 -0.398 0.000 1.086 162 F CA 1.345 59.140 58.000 -0.342 0.000 1.375 162 F CB -0.092 38.804 39.000 -0.173 0.000 1.045 162 F HN 0.127 nan 8.300 nan 0.000 0.516 163 L N -1.086 119.820 121.223 -0.529 0.000 2.270 163 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 163 L C 2.588 179.045 176.870 -0.688 0.000 1.104 163 L CA 0.651 55.160 54.840 -0.550 0.000 0.804 163 L CB -0.561 41.383 42.059 -0.193 0.000 0.937 163 L HN 0.359 nan 8.230 nan 0.000 0.450 164 C N -0.935 117.787 119.300 -0.964 0.000 2.464 164 C HA -0.106 4.353 4.460 -0.001 0.000 0.278 164 C C 3.034 177.687 174.990 -0.561 0.000 1.375 164 C CA 0.207 58.535 59.018 -1.150 0.000 1.761 164 C CB -0.874 26.187 27.740 -1.132 0.000 1.944 164 C HN 0.660 nan 8.230 nan 0.000 0.509 165 C N 0.578 119.584 119.300 -0.490 0.000 2.422 165 C HA -0.054 4.406 4.460 -0.001 0.000 0.279 165 C C 2.351 177.169 174.990 -0.287 0.000 1.305 165 C CA 1.007 59.827 59.018 -0.330 0.000 1.757 165 C CB -1.415 26.134 27.740 -0.318 0.000 1.962 165 C HN 0.637 nan 8.230 nan 0.000 0.499 166 L N -0.703 120.294 121.223 -0.377 0.000 2.610 166 L HA -0.045 4.294 4.340 -0.001 0.000 0.232 166 L C 1.860 178.630 176.870 -0.167 0.000 1.149 166 L CA 0.483 55.152 54.840 -0.284 0.000 0.872 166 L CB -0.449 41.398 42.059 -0.353 0.000 0.992 166 L HN 0.450 nan 8.230 nan 0.000 0.447 167 C N -0.867 118.337 119.300 -0.159 0.000 2.926 167 C HA 0.060 4.520 4.460 -0.001 0.000 0.272 167 C C 2.463 177.428 174.990 -0.042 0.000 1.249 167 C CA -0.248 58.733 59.018 -0.062 0.000 1.691 167 C CB -0.206 27.535 27.740 0.001 0.000 1.983 167 C HN 0.394 nan 8.230 nan 0.000 0.615 168 K N 1.631 121.993 120.400 -0.063 0.000 2.128 168 K HA 0.130 4.449 4.320 -0.001 0.000 0.202 168 K C 1.634 178.244 176.600 0.017 0.000 1.050 168 K CA 1.059 57.339 56.287 -0.011 0.000 0.966 168 K CB -0.117 32.383 32.500 -0.001 0.000 0.759 168 K HN 0.617 nan 8.250 nan 0.000 0.454 169 I N -2.448 118.117 120.570 -0.007 0.000 3.684 169 I HA 0.248 4.418 4.170 -0.001 0.000 0.304 169 I C 0.785 176.902 176.117 0.000 0.000 1.278 169 I CA 0.532 61.840 61.300 0.013 0.000 1.272 169 I CB 0.050 38.036 38.000 -0.024 0.000 1.029 169 I HN 0.198 nan 8.210 nan 0.000 0.458 170 G N 1.332 110.125 108.800 -0.011 0.000 2.137 170 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.237 170 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.237 170 G C 0.572 175.470 174.900 -0.004 0.000 1.002 170 G CA 0.316 45.417 45.100 0.002 0.000 0.702 170 G HN 0.288 nan 8.290 nan 0.000 0.515 171 V N -0.259 119.636 119.914 -0.033 0.000 2.379 171 V HA 0.166 4.285 4.120 -0.001 0.000 0.245 171 V C 1.729 177.810 176.094 -0.022 0.000 1.044 171 V CA 1.739 64.019 62.300 -0.032 0.000 1.036 171 V CB -0.107 31.674 31.823 -0.069 0.000 0.664 171 V HN 0.423 nan 8.190 nan 0.000 0.453 172 L N 1.042 122.246 121.223 -0.033 0.000 2.289 172 L HA 0.399 4.739 4.340 -0.001 0.000 0.285 172 L C 0.391 177.259 176.870 -0.004 0.000 1.049 172 L CA -0.495 54.336 54.840 -0.016 0.000 0.804 172 L CB 1.090 43.137 42.059 -0.020 0.000 1.195 172 L HN 0.164 nan 8.230 nan 0.000 0.428 173 R N 1.446 121.946 120.500 0.000 0.000 2.649 173 R HA 0.059 4.399 4.340 -0.001 0.000 0.270 173 R C 1.087 177.384 176.300 -0.006 0.000 1.105 173 R CA -0.270 55.831 56.100 0.001 0.000 1.193 173 R CB 0.725 31.027 30.300 0.003 0.000 1.120 173 R HN 0.504 nan 8.270 nan 0.000 0.561 174 V N 0.971 120.881 119.914 -0.007 0.000 2.490 174 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 174 V C 0.809 176.882 176.094 -0.034 0.000 1.061 174 V CA 2.274 64.562 62.300 -0.020 0.000 1.064 174 V CB -0.348 31.466 31.823 -0.015 0.000 0.670 174 V HN 0.652 nan 8.190 nan 0.000 0.461 175 D N 0.470 120.859 120.400 -0.019 0.000 2.310 175 D HA -0.084 4.556 4.640 -0.001 0.000 0.212 175 D C 1.156 177.445 176.300 -0.018 0.000 0.965 175 D CA 1.254 55.245 54.000 -0.014 0.000 0.879 175 D CB -0.131 40.669 40.800 0.001 0.000 0.921 175 D HN 0.628 nan 8.370 nan 0.000 0.510 176 D N 0.238 120.623 120.400 -0.026 0.000 2.363 176 D HA -0.052 4.587 4.640 -0.001 0.000 0.214 176 D C 1.734 177.976 176.300 -0.097 0.000 1.093 176 D CA 0.071 54.056 54.000 -0.025 0.000 0.837 176 D CB -0.158 40.645 40.800 0.005 0.000 0.948 176 D HN 0.449 nan 8.370 nan 0.000 0.507 177 Q N 0.873 120.587 119.800 -0.144 0.000 2.096 177 Q HA -0.149 4.191 4.340 -0.001 0.000 0.204 177 Q C 1.814 177.582 176.000 -0.387 0.000 0.982 177 Q CA 1.238 56.889 55.803 -0.254 0.000 0.850 177 Q CB -0.554 28.029 28.738 -0.257 0.000 0.901 177 Q HN 0.232 nan 8.270 nan 0.000 0.422 178 I N 1.174 121.515 120.570 -0.382 0.000 2.830 178 I HA -0.091 4.079 4.170 -0.001 0.000 0.263 178 I C 2.289 177.964 176.117 -0.736 0.000 1.230 178 I CA 0.922 61.861 61.300 -0.602 0.000 1.480 178 I CB -0.195 37.548 38.000 -0.428 0.000 1.095 178 I HN 0.322 nan 8.210 nan 0.000 0.455 179 A N 0.567 123.114 122.820 -0.455 0.000 2.030 179 A HA 0.110 4.429 4.320 -0.001 0.000 0.215 179 A C 2.230 179.736 177.584 -0.130 0.000 1.164 179 A CA 0.582 52.422 52.037 -0.328 0.000 0.697 179 A CB -0.525 18.523 19.000 0.080 0.000 0.827 179 A HN 0.337 nan 8.150 nan 0.000 0.457 180 I N -0.244 120.232 120.570 -0.157 0.000 2.361 180 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 180 I C 2.017 178.113 176.117 -0.035 0.000 1.133 180 I CA 1.101 62.360 61.300 -0.069 0.000 1.413 180 I CB 0.008 37.940 38.000 -0.115 0.000 1.073 180 I HN 0.172 nan 8.210 nan 0.000 0.424 181 V N -0.897 118.884 119.914 -0.221 0.000 2.685 181 V HA -0.053 4.066 4.120 -0.001 0.000 0.244 181 V C 1.945 178.193 176.094 0.257 0.000 1.054 181 V CA 0.969 63.198 62.300 -0.118 0.000 1.076 181 V CB -0.432 31.049 31.823 -0.570 0.000 0.725 181 V HN 0.204 nan 8.190 nan 0.000 0.467 182 F N 0.466 120.309 119.950 -0.178 0.000 2.512 182 F HA 0.177 4.704 4.527 -0.001 0.000 0.296 182 F C 2.134 177.950 175.800 0.026 0.000 1.110 182 F CA 0.987 58.903 58.000 -0.139 0.000 1.446 182 F CB -0.091 38.654 39.000 -0.425 0.000 1.092 182 F HN 0.114 nan 8.300 nan 0.000 0.554 183 K N -1.375 119.173 120.400 0.247 0.000 2.485 183 K HA 0.127 4.446 4.320 -0.001 0.000 0.200 183 K C 1.879 178.615 176.600 0.227 0.000 1.352 183 K CA 0.358 56.796 56.287 0.252 0.000 0.953 183 K CB 0.322 33.017 32.500 0.325 0.000 1.387 183 K HN -0.139 nan 8.250 nan 0.000 0.512 184 V N 1.151 121.214 119.914 0.248 0.000 2.270 184 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 184 V C 1.881 178.232 176.094 0.428 0.000 1.043 184 V CA 1.746 64.234 62.300 0.313 0.000 1.014 184 V CB -0.337 31.665 31.823 0.299 0.000 0.645 184 V HN 0.240 nan 8.190 nan 0.000 0.447 185 F N 0.644 120.783 119.950 0.316 0.000 2.367 185 F HA 0.044 4.571 4.527 -0.001 0.000 0.298 185 F C 2.086 178.080 175.800 0.324 0.000 1.094 185 F CA 1.164 59.416 58.000 0.420 0.000 1.409 185 F CB -0.180 39.100 39.000 0.468 0.000 1.064 185 F HN 0.136 nan 8.300 nan 0.000 0.528 186 N N -0.037 118.853 118.700 0.315 0.000 2.521 186 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 186 N C 1.725 177.263 175.510 0.047 0.000 1.146 186 N CA 0.123 53.261 53.050 0.146 0.000 0.893 186 N CB 0.058 38.624 38.487 0.133 0.000 0.975 186 N HN 0.196 nan 8.380 nan 0.000 0.451 187 R N -0.689 119.851 120.500 0.066 0.000 2.167 187 R HA 0.008 4.348 4.340 -0.001 0.000 0.201 187 R C 1.846 178.097 176.300 -0.082 0.000 1.024 187 R CA 0.440 56.544 56.100 0.006 0.000 1.053 187 R CB -0.794 29.545 30.300 0.065 0.000 0.987 187 R HN 0.182 nan 8.270 nan 0.000 0.493 188 Y N 0.707 120.849 120.300 -0.263 0.000 2.224 188 Y HA -0.121 4.428 4.550 -0.000 0.000 0.289 188 Y C 1.353 176.938 175.900 -0.525 0.000 1.146 188 Y CA 1.801 59.599 58.100 -0.503 0.000 1.182 188 Y CB -0.093 37.853 38.460 -0.856 0.000 0.983 188 Y HN 0.047 nan 8.280 nan 0.000 0.524 189 L N -0.057 120.856 121.223 -0.518 0.000 2.027 189 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 189 L C 2.381 178.935 176.870 -0.526 0.000 1.074 189 L CA 1.732 56.246 54.840 -0.543 0.000 0.745 189 L CB -0.636 41.224 42.059 -0.332 0.000 0.898 189 L HN 0.188 nan 8.230 nan 0.000 0.433 190 E N -0.156 119.817 120.200 -0.379 0.000 2.049 190 E HA -0.236 4.114 4.350 -0.001 0.000 0.198 190 E C 2.231 178.587 176.600 -0.406 0.000 1.007 190 E CA 1.797 57.990 56.400 -0.345 0.000 0.809 190 E CB -0.239 29.332 29.700 -0.215 0.000 0.749 190 E HN 0.241 nan 8.360 nan 0.000 0.450 191 V N 0.968 120.646 119.914 -0.394 0.000 2.407 191 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 191 V C 2.263 178.046 176.094 -0.518 0.000 1.055 191 V CA 1.311 63.383 62.300 -0.379 0.000 1.049 191 V CB -0.369 31.281 31.823 -0.288 0.000 0.662 191 V HN 0.321 nan 8.190 nan 0.000 0.455 192 M N -0.209 118.958 119.600 -0.720 0.000 2.086 192 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 192 M C 2.349 178.185 176.300 -0.774 0.000 1.067 192 M CA 1.731 56.519 55.300 -0.854 0.000 1.116 192 M CB -1.249 30.671 32.600 -1.134 0.000 1.348 192 M HN 0.298 nan 8.290 nan 0.000 0.407 193 R N -0.179 119.854 120.500 -0.778 0.000 2.091 193 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 193 R C 2.278 178.276 176.300 -0.504 0.000 1.136 193 R CA 1.519 57.117 56.100 -0.837 0.000 0.959 193 R CB -0.488 29.062 30.300 -1.249 0.000 0.856 193 R HN 0.382 nan 8.270 nan 0.000 0.437 194 K N 1.023 121.149 120.400 -0.457 0.000 2.147 194 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 194 K C 2.008 178.353 176.600 -0.425 0.000 1.049 194 K CA 1.038 57.109 56.287 -0.361 0.000 0.936 194 K CB 0.015 32.326 32.500 -0.315 0.000 0.722 194 K HN 0.145 nan 8.250 nan 0.000 0.446 195 L N 0.372 121.307 121.223 -0.481 0.000 2.109 195 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 195 L C 2.404 179.058 176.870 -0.359 0.000 1.086 195 L CA 1.152 55.713 54.840 -0.464 0.000 0.760 195 L CB -0.180 41.602 42.059 -0.460 0.000 0.910 195 L HN 0.252 nan 8.230 nan 0.000 0.437 196 Q N -0.240 119.312 119.800 -0.413 0.000 2.096 196 Q HA -0.154 4.186 4.340 -0.001 0.000 0.197 196 Q C 2.142 178.059 176.000 -0.139 0.000 0.964 196 Q CA 1.120 56.709 55.803 -0.357 0.000 0.838 196 Q CB 0.040 28.388 28.738 -0.651 0.000 0.906 196 Q HN 0.377 nan 8.270 nan 0.000 0.444 197 K N 0.182 120.517 120.400 -0.107 0.000 1.973 197 K HA -0.103 4.217 4.320 -0.001 0.000 0.212 197 K C 2.251 178.753 176.600 -0.164 0.000 1.047 197 K CA 1.837 58.080 56.287 -0.074 0.000 0.937 197 K CB -0.283 32.187 32.500 -0.051 0.000 0.721 197 K HN 0.090 nan 8.250 nan 0.000 0.440 198 T N 0.108 114.470 114.554 -0.321 0.000 2.788 198 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 198 T C 0.958 175.392 174.700 -0.443 0.000 1.044 198 T CA 1.369 63.181 62.100 -0.480 0.000 1.139 198 T CB -0.164 68.230 68.868 -0.790 0.000 0.867 198 T HN 0.193 nan 8.240 nan 0.000 0.454 199 Y N 0.392 120.637 120.300 -0.092 0.000 2.531 199 Y HA 0.411 4.960 4.550 -0.001 0.000 0.249 199 Y C 0.775 176.648 175.900 -0.044 0.000 1.168 199 Y CA -1.193 56.874 58.100 -0.055 0.000 1.226 199 Y CB -0.252 38.189 38.460 -0.031 0.000 1.177 199 Y HN 0.046 nan 8.280 nan 0.000 0.527 200 R N -0.505 120.031 120.500 0.059 0.000 3.516 200 R HA -0.227 4.112 4.340 -0.001 0.000 0.271 200 R C -0.531 175.832 176.300 0.106 0.000 1.098 200 R CA 0.510 56.649 56.100 0.065 0.000 0.732 200 R CB -2.467 27.863 30.300 0.050 0.000 1.152 200 R HN 0.383 nan 8.270 nan 0.000 0.455 201 M N 1.653 121.301 119.600 0.081 0.000 2.252 201 M HA 0.021 4.501 4.480 -0.001 0.000 0.348 201 M C 0.903 177.364 176.300 0.269 0.000 1.334 201 M CA 1.101 56.446 55.300 0.076 0.000 1.071 201 M CB 0.274 32.827 32.600 -0.079 0.000 1.763 201 M HN 0.054 nan 8.290 nan 0.000 0.452 202 E N 3.751 124.080 120.200 0.215 0.000 2.390 202 E HA 0.204 4.553 4.350 -0.001 0.000 0.261 202 E C -2.394 174.369 176.600 0.271 0.000 1.076 202 E CA -1.894 54.639 56.400 0.221 0.000 0.905 202 E CB -0.288 29.491 29.700 0.131 0.000 0.984 202 E HN 0.323 nan 8.360 nan 0.000 0.427 203 P HA 0.026 nan 4.420 nan 0.000 0.271 203 P C -0.942 176.401 177.300 0.071 0.000 1.220 203 P CA 0.059 63.123 63.100 -0.059 0.000 0.768 203 P CB 0.653 32.179 31.700 -0.291 0.000 0.848 204 A N 3.680 126.592 122.820 0.153 0.000 2.477 204 A HA 0.536 4.856 4.320 -0.001 0.000 0.246 204 A C 0.914 178.543 177.584 0.074 0.000 1.078 204 A CA 0.835 52.941 52.037 0.115 0.000 0.770 204 A CB -1.128 17.974 19.000 0.171 0.000 1.011 204 A HN 0.851 nan 8.150 nan 0.000 0.494 205 G N 1.077 109.904 108.800 0.044 0.000 2.730 205 G HA2 0.054 4.014 3.960 -0.001 0.000 0.686 205 G HA3 0.054 4.014 3.960 -0.001 0.000 0.686 205 G C -0.154 174.756 174.900 0.016 0.000 1.343 205 G CA -0.243 44.876 45.100 0.032 0.000 0.826 205 G HN 1.599 nan 8.290 nan 0.000 0.582 206 S N 0.723 116.426 115.700 0.006 0.000 3.315 206 S HA 0.502 4.971 4.470 -0.001 0.000 0.195 206 S C 0.663 175.264 174.600 0.003 0.000 1.394 206 S CA -0.144 58.050 58.200 -0.011 0.000 0.983 206 S CB 0.935 64.110 63.200 -0.042 0.000 1.370 206 S HN 0.632 nan 8.310 nan 0.000 0.491 207 Q N 0.108 119.935 119.800 0.046 0.000 2.036 207 Q HA 0.194 4.534 4.340 -0.001 0.000 0.208 207 Q C 1.733 177.803 176.000 0.117 0.000 0.770 207 Q CA -0.239 55.633 55.803 0.114 0.000 0.992 207 Q CB 0.477 29.295 28.738 0.134 0.000 1.209 207 Q HN 0.655 nan 8.270 nan 0.000 0.445 208 G N 0.224 109.059 108.800 0.058 0.000 2.601 208 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.214 208 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.214 208 G C 0.940 175.872 174.900 0.054 0.000 1.132 208 G CA 1.170 46.281 45.100 0.019 0.000 0.761 208 G HN 0.229 nan 8.290 nan 0.000 0.550 209 V N -2.999 116.995 119.914 0.134 0.000 3.229 209 V HA 0.205 4.324 4.120 -0.001 0.000 0.239 209 V C 1.084 177.307 176.094 0.216 0.000 1.390 209 V CA -0.360 62.037 62.300 0.162 0.000 1.231 209 V CB -0.172 31.772 31.823 0.202 0.000 1.025 209 V HN 0.365 nan 8.190 nan 0.000 0.461 210 W N 2.464 123.776 121.300 0.020 0.000 3.433 210 W HA 0.649 5.309 4.660 -0.001 0.000 0.376 210 W C 0.858 177.406 176.519 0.048 0.000 1.160 210 W CA 0.072 57.438 57.345 0.035 0.000 1.832 210 W CB 0.116 29.598 29.460 0.037 0.000 1.011 210 W HN 0.269 nan 8.180 nan 0.000 0.766 211 G N -0.724 108.188 108.800 0.186 0.000 2.667 211 G HA2 0.327 4.287 3.960 -0.001 0.000 0.298 211 G HA3 0.327 4.287 3.960 -0.001 0.000 0.298 211 G C -0.055 174.873 174.900 0.047 0.000 1.377 211 G CA -0.788 44.397 45.100 0.142 0.000 0.964 211 G HN 0.009 nan 8.290 nan 0.000 0.493 212 L N 0.446 121.669 121.223 -0.001 0.000 1.997 212 L HA -0.048 4.291 4.340 -0.001 0.000 0.227 212 L C 0.768 177.502 176.870 -0.227 0.000 1.087 212 L CA 2.725 57.448 54.840 -0.195 0.000 0.797 212 L CB -0.078 41.710 42.059 -0.451 0.000 0.902 212 L HN 0.690 nan 8.230 nan 0.000 0.441 213 D N -3.838 116.475 120.400 -0.146 0.000 2.645 213 D HA 0.181 4.820 4.640 -0.001 0.000 0.228 213 D C 0.331 176.649 176.300 0.030 0.000 1.148 213 D CA -0.456 53.521 54.000 -0.037 0.000 0.860 213 D CB 1.343 42.196 40.800 0.089 0.000 1.548 213 D HN -0.004 nan 8.370 nan 0.000 0.460 214 D N 1.155 121.528 120.400 -0.045 0.000 2.123 214 D HA -0.095 4.545 4.640 -0.001 0.000 0.196 214 D C 0.947 177.051 176.300 -0.326 0.000 0.992 214 D CA 1.525 55.331 54.000 -0.323 0.000 0.833 214 D CB 0.053 40.472 40.800 -0.635 0.000 0.954 214 D HN 0.407 nan 8.370 nan 0.000 0.455 215 F N -0.717 119.415 119.950 0.304 0.000 2.640 215 F HA 0.229 4.756 4.527 -0.001 0.000 0.285 215 F C 0.964 177.076 175.800 0.520 0.000 1.031 215 F CA -0.258 58.004 58.000 0.436 0.000 1.240 215 F CB 0.211 39.457 39.000 0.409 0.000 1.011 215 F HN -0.289 nan 8.300 nan 0.000 0.656 216 Q N -0.630 119.559 119.800 0.647 0.000 2.306 216 Q HA 0.378 4.717 4.340 -0.001 0.000 0.269 216 Q C -0.259 176.110 176.000 0.614 0.000 1.053 216 Q CA -0.404 55.767 55.803 0.613 0.000 0.879 216 Q CB 2.153 31.168 28.738 0.463 0.000 1.344 216 Q HN 0.261 nan 8.270 nan 0.000 0.464 217 F N -0.807 119.392 119.950 0.415 0.000 2.411 217 F HA 0.181 4.708 4.527 -0.001 0.000 0.286 217 F C 1.587 177.436 175.800 0.081 0.000 0.858 217 F CA 0.097 58.294 58.000 0.328 0.000 1.080 217 F CB 0.440 39.617 39.000 0.296 0.000 0.961 217 F HN 0.360 nan 8.300 nan 0.000 0.742 218 L N 2.110 123.382 121.223 0.082 0.000 2.013 218 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 218 L C -0.753 175.856 176.870 -0.436 0.000 1.073 218 L CA 1.543 56.076 54.840 -0.512 0.000 0.753 218 L CB -2.007 39.524 42.059 -0.881 0.000 0.890 218 L HN 0.099 nan 8.230 nan 0.000 0.432 219 P HA -0.192 nan 4.420 nan 0.000 0.223 219 P C 1.360 178.547 177.300 -0.188 0.000 1.144 219 P CA 1.578 64.685 63.100 0.012 0.000 0.783 219 P CB -0.077 31.615 31.700 -0.014 0.000 0.771 220 F N -0.408 119.464 119.950 -0.129 0.000 2.293 220 F HA 0.035 4.561 4.527 -0.001 0.000 0.297 220 F C 2.510 178.383 175.800 0.122 0.000 1.089 220 F CA 0.759 58.611 58.000 -0.246 0.000 1.377 220 F CB -0.949 37.750 39.000 -0.501 0.000 1.051 220 F HN -0.218 nan 8.300 nan 0.000 0.511 221 I N -1.520 119.144 120.570 0.157 0.000 2.233 221 I HA -0.239 3.931 4.170 -0.001 0.000 0.243 221 I C 1.997 178.248 176.117 0.223 0.000 1.093 221 I CA 0.941 62.316 61.300 0.125 0.000 1.380 221 I CB -0.545 37.382 38.000 -0.122 0.000 1.067 221 I HN 0.144 nan 8.210 nan 0.000 0.413 222 W N 1.535 122.897 121.300 0.103 0.000 2.436 222 W HA 0.073 4.732 4.660 -0.001 0.000 0.284 222 W C 2.543 179.153 176.519 0.152 0.000 1.225 222 W CA 1.015 58.409 57.345 0.082 0.000 1.271 222 W CB -1.541 27.937 29.460 0.031 0.000 1.114 222 W HN 0.148 nan 8.180 nan 0.000 0.559 223 G N 0.628 109.668 108.800 0.401 0.000 2.404 223 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.215 223 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.215 223 G C 1.688 176.733 174.900 0.242 0.000 1.174 223 G CA 1.882 47.194 45.100 0.353 0.000 0.780 223 G HN 0.270 nan 8.290 nan 0.000 0.537 224 S N 0.492 116.413 115.700 0.367 0.000 2.383 224 S HA -0.152 4.318 4.470 -0.001 0.000 0.229 224 S C 2.371 177.017 174.600 0.077 0.000 1.030 224 S CA 1.788 60.082 58.200 0.158 0.000 1.002 224 S CB -0.550 62.882 63.200 0.386 0.000 0.829 224 S HN 0.284 nan 8.310 nan 0.000 0.467 225 S N 1.288 117.086 115.700 0.163 0.000 2.402 225 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 225 S C 2.123 176.769 174.600 0.077 0.000 1.021 225 S CA 0.981 59.259 58.200 0.129 0.000 0.974 225 S CB -0.542 62.757 63.200 0.166 0.000 0.800 225 S HN 0.646 nan 8.310 nan 0.000 0.484 226 Q N -0.232 119.633 119.800 0.108 0.000 2.197 226 Q HA -0.106 4.234 4.340 -0.001 0.000 0.207 226 Q C 1.483 177.494 176.000 0.019 0.000 0.984 226 Q CA 1.418 57.311 55.803 0.149 0.000 0.869 226 Q CB -0.155 28.740 28.738 0.261 0.000 0.906 226 Q HN 0.502 nan 8.270 nan 0.000 0.426 227 L N -0.137 120.927 121.223 -0.265 0.000 2.693 227 L HA 0.218 4.558 4.340 -0.001 0.000 0.235 227 L C 0.244 176.945 176.870 -0.281 0.000 1.127 227 L CA -0.385 54.095 54.840 -0.599 0.000 0.914 227 L CB 0.542 41.645 42.059 -1.593 0.000 1.193 227 L HN 0.078 nan 8.230 nan 0.000 0.502 228 I N 1.188 121.731 120.570 -0.045 0.000 2.683 228 I HA -0.082 4.087 4.170 -0.001 0.000 0.286 228 I C 0.529 176.702 176.117 0.093 0.000 1.175 228 I CA 0.335 61.696 61.300 0.101 0.000 1.429 228 I CB 0.367 38.429 38.000 0.104 0.000 1.371 228 I HN 0.281 nan 8.210 nan 0.000 0.569 229 D N 1.685 122.158 120.400 0.122 0.000 2.978 229 D HA -0.285 4.355 4.640 -0.001 0.000 0.205 229 D C 0.420 176.777 176.300 0.095 0.000 1.093 229 D CA 1.193 55.247 54.000 0.091 0.000 1.006 229 D CB -1.738 39.094 40.800 0.054 0.000 1.116 229 D HN 0.795 nan 8.370 nan 0.000 0.419 230 H N 1.693 120.769 119.070 0.010 0.000 3.094 230 H HA 0.162 4.717 4.556 -0.001 0.000 0.320 230 H C -1.163 174.181 175.328 0.027 0.000 1.000 230 H CA -0.136 55.909 56.048 -0.005 0.000 1.413 230 H CB 1.014 30.705 29.762 -0.118 0.000 1.405 230 H HN -0.069 nan 8.280 nan 0.000 0.586 231 P HA -0.042 nan 4.420 nan 0.000 0.245 231 P C -0.175 177.126 177.300 0.001 0.000 1.212 231 P CA 0.888 63.908 63.100 -0.133 0.000 0.774 231 P CB 0.198 31.810 31.700 -0.147 0.000 0.999 232 Y N -0.293 119.937 120.300 -0.117 0.000 2.965 232 Y HA 0.303 4.852 4.550 -0.001 0.000 0.242 232 Y C 0.504 176.376 175.900 -0.047 0.000 1.078 232 Y CA -0.243 57.850 58.100 -0.012 0.000 1.288 232 Y CB -0.060 38.396 38.460 -0.005 0.000 1.459 232 Y HN -0.368 nan 8.280 nan 0.000 0.438 233 L N 3.468 124.737 121.223 0.076 0.000 2.433 233 L HA 0.179 4.519 4.340 -0.001 0.000 0.275 233 L C -0.198 176.687 176.870 0.025 0.000 1.128 233 L CA 0.552 55.171 54.840 -0.367 0.000 0.875 233 L CB 0.421 42.246 42.059 -0.390 0.000 1.171 233 L HN 0.259 nan 8.230 nan 0.000 0.463 234 E N 4.666 124.775 120.200 -0.152 0.000 2.264 234 E HA 0.273 4.622 4.350 -0.001 0.000 0.260 234 E C -1.742 174.767 176.600 -0.152 0.000 0.961 234 E CA -1.895 54.511 56.400 0.009 0.000 0.834 234 E CB 1.584 31.250 29.700 -0.056 0.000 1.230 234 E HN 0.252 nan 8.360 nan 0.000 0.412 235 P HA -0.210 nan 4.420 nan 0.000 0.217 235 P C 0.803 177.711 177.300 -0.654 0.000 1.148 235 P CA 1.481 63.988 63.100 -0.989 0.000 0.828 235 P CB -0.013 31.113 31.700 -0.956 0.000 0.783 236 R N -1.589 118.608 120.500 -0.505 0.000 2.357 236 R HA -0.065 4.275 4.340 -0.001 0.000 0.202 236 R C 1.488 177.468 176.300 -0.534 0.000 1.047 236 R CA 1.029 56.782 56.100 -0.579 0.000 1.034 236 R CB -1.162 28.852 30.300 -0.476 0.000 0.875 236 R HN 0.391 nan 8.270 nan 0.000 0.473 237 H N 0.140 119.008 119.070 -0.335 0.000 2.639 237 H HA 0.018 4.574 4.556 -0.001 0.000 0.267 237 H C 1.203 176.518 175.328 -0.021 0.000 0.958 237 H CA 0.641 56.604 56.048 -0.141 0.000 1.221 237 H CB 0.190 29.923 29.762 -0.047 0.000 1.446 237 H HN 0.411 nan 8.280 nan 0.000 0.512 238 F N 1.349 121.375 119.950 0.127 0.000 2.748 238 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 238 F C 1.531 177.374 175.800 0.071 0.000 1.154 238 F CA 0.097 58.210 58.000 0.189 0.000 1.446 238 F CB -0.798 38.418 39.000 0.360 0.000 1.112 238 F HN -0.128 nan 8.300 nan 0.000 0.584 239 V N -1.966 117.734 119.914 -0.356 0.000 3.596 239 V HA 0.182 4.301 4.120 -0.001 0.000 0.289 239 V C -0.282 175.764 176.094 -0.080 0.000 1.336 239 V CA -0.047 62.045 62.300 -0.346 0.000 1.137 239 V CB -1.061 30.333 31.823 -0.716 0.000 0.966 239 V HN 0.232 nan 8.190 nan 0.000 0.428 240 D N 0.818 121.208 120.400 -0.016 0.000 2.359 240 D HA 0.201 4.840 4.640 -0.001 0.000 0.230 240 D C 1.345 177.729 176.300 0.141 0.000 1.118 240 D CA -0.269 53.757 54.000 0.044 0.000 0.844 240 D CB 1.182 41.990 40.800 0.013 0.000 1.059 240 D HN 0.064 nan 8.370 nan 0.000 0.493 241 E N 3.276 123.566 120.200 0.150 0.000 2.095 241 E HA -0.286 4.063 4.350 -0.001 0.000 0.212 241 E C 1.432 178.135 176.600 0.172 0.000 1.044 241 E CA 1.440 57.942 56.400 0.170 0.000 0.857 241 E CB 0.003 29.788 29.700 0.141 0.000 0.764 241 E HN 0.604 nan 8.360 nan 0.000 0.462 242 K N 0.073 120.562 120.400 0.148 0.000 2.032 242 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 242 K C 2.202 178.915 176.600 0.188 0.000 1.048 242 K CA 1.336 57.715 56.287 0.153 0.000 0.927 242 K CB -0.225 32.353 32.500 0.131 0.000 0.712 242 K HN 0.115 nan 8.250 nan 0.000 0.441 243 A N 1.047 123.995 122.820 0.212 0.000 1.877 243 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 243 A C 2.386 180.126 177.584 0.260 0.000 1.186 243 A CA 1.614 53.805 52.037 0.257 0.000 0.620 243 A CB -0.787 18.400 19.000 0.312 0.000 0.822 243 A HN 0.081 nan 8.150 nan 0.000 0.443 244 V N 0.952 121.032 119.914 0.277 0.000 2.231 244 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 244 V C 2.351 178.650 176.094 0.343 0.000 1.054 244 V CA 2.485 64.976 62.300 0.317 0.000 1.015 244 V CB -1.218 30.800 31.823 0.324 0.000 0.638 244 V HN 0.587 nan 8.190 nan 0.000 0.444 245 N N 0.127 119.011 118.700 0.306 0.000 2.104 245 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 245 N C 1.800 177.483 175.510 0.290 0.000 1.024 245 N CA 1.569 54.833 53.050 0.357 0.000 0.853 245 N CB -0.332 38.290 38.487 0.226 0.000 1.008 245 N HN 0.616 nan 8.380 nan 0.000 0.424 246 E N -0.482 119.830 120.200 0.187 0.000 2.427 246 E HA 0.080 4.429 4.350 -0.001 0.000 0.196 246 E C 0.410 177.047 176.600 0.062 0.000 1.028 246 E CA 0.403 56.867 56.400 0.108 0.000 0.864 246 E CB 0.095 29.866 29.700 0.117 0.000 0.813 246 E HN 0.412 nan 8.360 nan 0.000 0.514 247 N N -0.304 118.457 118.700 0.101 0.000 2.118 247 N HA -0.011 4.729 4.740 -0.001 0.000 0.226 247 N C 0.949 176.516 175.510 0.095 0.000 1.305 247 N CA 0.115 53.232 53.050 0.111 0.000 0.890 247 N CB 0.534 39.163 38.487 0.237 0.000 1.118 247 N HN 0.304 nan 8.380 nan 0.000 0.511 248 H N 0.487 119.645 119.070 0.147 0.000 2.489 248 H HA 0.130 4.685 4.556 -0.001 0.000 0.293 248 H C 1.515 176.878 175.328 0.058 0.000 1.066 248 H CA 1.089 57.215 56.048 0.130 0.000 1.305 248 H CB 0.145 29.982 29.762 0.124 0.000 1.386 248 H HN -0.138 nan 8.280 nan 0.000 0.551 249 K N 0.101 120.298 120.400 -0.339 0.000 2.486 249 K HA -0.023 4.297 4.320 -0.001 0.000 0.194 249 K C 0.391 176.876 176.600 -0.191 0.000 1.033 249 K CA 0.766 56.933 56.287 -0.199 0.000 1.004 249 K CB 0.357 32.690 32.500 -0.278 0.000 0.798 249 K HN 0.442 nan 8.250 nan 0.000 0.495 250 D N -1.389 118.861 120.400 -0.249 0.000 2.423 250 D HA 0.060 4.699 4.640 -0.001 0.000 0.208 250 D C -0.633 175.196 176.300 -0.785 0.000 1.068 250 D CA 0.405 54.092 54.000 -0.521 0.000 0.860 250 D CB 0.460 40.886 40.800 -0.624 0.000 0.992 250 D HN -0.000 nan 8.370 nan 0.000 0.504 251 Y N 0.259 120.500 120.300 -0.097 0.000 2.386 251 Y HA 0.247 4.796 4.550 -0.001 0.000 0.334 251 Y C 0.880 176.768 175.900 -0.019 0.000 1.002 251 Y CA -0.742 57.300 58.100 -0.096 0.000 1.068 251 Y CB 1.736 40.116 38.460 -0.134 0.000 1.203 251 Y HN -0.283 nan 8.280 nan 0.000 0.443 252 M N 2.462 122.137 119.600 0.125 0.000 2.288 252 M HA -0.047 4.433 4.480 -0.001 0.000 0.266 252 M C 1.160 177.505 176.300 0.075 0.000 1.072 252 M CA 1.685 57.038 55.300 0.089 0.000 1.132 252 M CB -0.061 32.599 32.600 0.101 0.000 1.386 252 M HN 0.828 nan 8.290 nan 0.000 0.432 253 F N 1.640 121.573 119.950 -0.028 0.000 2.120 253 F HA -0.271 4.256 4.527 -0.001 0.000 0.300 253 F C 1.753 177.560 175.800 0.011 0.000 1.095 253 F CA 1.838 59.800 58.000 -0.064 0.000 1.249 253 F CB -0.052 38.910 39.000 -0.064 0.000 0.995 253 F HN 0.140 nan 8.300 nan 0.000 0.480 254 L N -0.591 120.837 121.223 0.343 0.000 2.179 254 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 254 L C 2.262 179.288 176.870 0.260 0.000 1.096 254 L CA 0.994 56.040 54.840 0.343 0.000 0.779 254 L CB -0.601 41.659 42.059 0.335 0.000 0.922 254 L HN 0.082 nan 8.230 nan 0.000 0.443 255 E N 0.180 120.488 120.200 0.180 0.000 2.051 255 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 255 E C 2.268 178.911 176.600 0.071 0.000 0.991 255 E CA 1.735 58.199 56.400 0.107 0.000 0.799 255 E CB -0.331 29.403 29.700 0.057 0.000 0.748 255 E HN 0.408 nan 8.360 nan 0.000 0.449 256 C N 0.601 119.894 119.300 -0.012 0.000 2.393 256 C HA -0.157 4.303 4.460 -0.001 0.000 0.276 256 C C 2.521 177.632 174.990 0.201 0.000 1.215 256 C CA 0.718 59.725 59.018 -0.019 0.000 1.743 256 C CB -1.044 26.395 27.740 -0.501 0.000 2.044 256 C HN 0.481 nan 8.230 nan 0.000 0.464 257 I N 0.616 121.332 120.570 0.244 0.000 2.151 257 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 257 I C 2.459 178.755 176.117 0.298 0.000 1.080 257 I CA 1.586 63.107 61.300 0.368 0.000 1.339 257 I CB -1.612 36.692 38.000 0.506 0.000 1.039 257 I HN 0.313 nan 8.210 nan 0.000 0.409 258 L N 0.544 121.906 121.223 0.232 0.000 2.012 258 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 258 L C 2.457 179.417 176.870 0.150 0.000 1.073 258 L CA 1.780 56.707 54.840 0.144 0.000 0.748 258 L CB -0.981 41.078 42.059 -0.000 0.000 0.891 258 L HN 0.125 nan 8.230 nan 0.000 0.431 259 F N 0.002 119.956 119.950 0.007 0.000 2.095 259 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 259 F C 2.211 178.018 175.800 0.011 0.000 1.104 259 F CA 1.730 59.724 58.000 -0.010 0.000 1.232 259 F CB -0.460 38.530 39.000 -0.017 0.000 0.987 259 F HN 0.106 nan 8.300 nan 0.000 0.475 260 I N 0.003 120.579 120.570 0.010 0.000 2.069 260 I HA -0.397 3.772 4.170 -0.001 0.000 0.237 260 I C 2.476 178.488 176.117 -0.175 0.000 1.053 260 I CA 2.235 63.461 61.300 -0.123 0.000 1.311 260 I CB -1.092 36.920 38.000 0.021 0.000 1.030 260 I HN 0.258 nan 8.210 nan 0.000 0.398 261 T N -2.197 112.349 114.554 -0.014 0.000 2.977 261 T HA -0.147 4.203 4.350 -0.001 0.000 0.271 261 T C 1.535 176.201 174.700 -0.057 0.000 1.105 261 T CA 1.173 63.279 62.100 0.010 0.000 1.116 261 T CB -0.350 68.623 68.868 0.174 0.000 0.878 261 T HN 0.419 nan 8.240 nan 0.000 0.509 262 E N -0.382 119.768 120.200 -0.083 0.000 2.318 262 E HA 0.123 4.473 4.350 -0.001 0.000 0.193 262 E C 1.761 178.258 176.600 -0.171 0.000 0.998 262 E CA 0.337 56.681 56.400 -0.093 0.000 0.859 262 E CB 0.068 29.742 29.700 -0.045 0.000 0.812 262 E HN 0.381 nan 8.360 nan 0.000 0.492 263 M N 0.331 119.759 119.600 -0.286 0.000 2.556 263 M HA 0.118 4.598 4.480 -0.001 0.000 0.264 263 M C 0.661 176.783 176.300 -0.297 0.000 1.163 263 M CA 0.898 56.003 55.300 -0.325 0.000 1.186 263 M CB -0.091 32.201 32.600 -0.515 0.000 1.321 263 M HN -0.198 nan 8.290 nan 0.000 0.485 264 K N 1.066 121.230 120.400 -0.393 0.000 2.098 264 K HA 0.369 4.688 4.320 -0.001 0.000 0.257 264 K C 0.169 176.499 176.600 -0.449 0.000 0.999 264 K CA -0.170 55.818 56.287 -0.498 0.000 0.924 264 K CB 1.063 33.044 32.500 -0.864 0.000 1.028 264 K HN 0.217 nan 8.250 nan 0.000 0.466 265 T N -2.305 112.056 114.554 -0.321 0.000 2.916 265 T HA 0.734 5.083 4.350 -0.001 0.000 0.292 265 T C 0.202 174.884 174.700 -0.030 0.000 1.064 265 T CA -0.322 61.691 62.100 -0.145 0.000 1.011 265 T CB 1.753 70.566 68.868 -0.092 0.000 1.152 265 T HN 0.872 nan 8.240 nan 0.000 0.510 266 G N 1.587 110.405 108.800 0.031 0.000 2.730 266 G HA2 0.075 4.035 3.960 -0.001 0.000 0.686 266 G HA3 0.075 4.035 3.960 -0.001 0.000 0.686 266 G C -3.069 171.916 174.900 0.142 0.000 1.343 266 G CA -0.851 44.289 45.100 0.067 0.000 0.826 266 G HN 0.844 nan 8.290 nan 0.000 0.582 267 P HA 0.258 nan 4.420 nan 0.000 0.268 267 P C 0.948 178.154 177.300 -0.156 0.000 1.208 267 P CA -0.297 62.788 63.100 -0.025 0.000 0.777 267 P CB 0.301 31.914 31.700 -0.144 0.000 0.875 268 F N 2.378 122.149 119.950 -0.298 0.000 2.065 268 F HA -0.296 4.231 4.527 -0.001 0.000 0.298 268 F C 2.248 177.665 175.800 -0.639 0.000 1.112 268 F CA 2.073 59.779 58.000 -0.490 0.000 1.212 268 F CB -0.496 38.530 39.000 0.043 0.000 0.975 268 F HN 0.350 nan 8.300 nan 0.000 0.476 269 A N -0.197 122.265 122.820 -0.597 0.000 1.997 269 A HA -0.256 4.063 4.320 -0.001 0.000 0.221 269 A C 2.133 179.450 177.584 -0.445 0.000 1.172 269 A CA 2.077 53.566 52.037 -0.912 0.000 0.645 269 A CB -0.765 17.249 19.000 -1.643 0.000 0.813 269 A HN 0.537 nan 8.150 nan 0.000 0.454 270 E N -0.899 119.068 120.200 -0.388 0.000 2.028 270 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 270 E C 1.773 178.277 176.600 -0.159 0.000 0.984 270 E CA 1.725 57.993 56.400 -0.220 0.000 0.800 270 E CB -0.271 29.352 29.700 -0.128 0.000 0.758 270 E HN 1.061 nan 8.360 nan 0.000 0.448 271 H N -2.093 116.899 119.070 -0.131 0.000 2.648 271 H HA 0.318 4.874 4.556 -0.001 0.000 0.265 271 H C 0.188 175.425 175.328 -0.152 0.000 0.961 271 H CA 0.088 56.054 56.048 -0.138 0.000 1.185 271 H CB 0.457 30.120 29.762 -0.164 0.000 1.449 271 H HN -0.176 nan 8.280 nan 0.000 0.523 272 S N 0.354 115.871 115.700 -0.306 0.000 2.407 272 S HA 0.080 4.550 4.470 -0.001 0.000 0.166 272 S C 0.268 174.937 174.600 0.114 0.000 1.445 272 S CA -0.658 57.482 58.200 -0.100 0.000 1.260 272 S CB 0.214 63.264 63.200 -0.251 0.000 1.401 272 S HN 0.377 nan 8.310 nan 0.000 0.379 273 N N 2.216 120.953 118.700 0.061 0.000 2.289 273 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 273 N C 1.857 177.480 175.510 0.188 0.000 1.016 273 N CA 1.449 54.580 53.050 0.135 0.000 0.872 273 N CB 0.084 38.577 38.487 0.010 0.000 0.973 273 N HN 0.446 nan 8.380 nan 0.000 0.433 274 Q N 0.070 119.939 119.800 0.115 0.000 1.993 274 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 274 Q C 2.149 178.257 176.000 0.180 0.000 0.984 274 Q CA 1.094 56.953 55.803 0.093 0.000 0.837 274 Q CB -0.390 28.364 28.738 0.026 0.000 0.902 274 Q HN 0.477 nan 8.270 nan 0.000 0.423 275 L N -0.217 121.166 121.223 0.267 0.000 2.083 275 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 275 L C 2.371 179.569 176.870 0.546 0.000 1.083 275 L CA 0.960 56.073 54.840 0.454 0.000 0.752 275 L CB -0.630 41.773 42.059 0.574 0.000 0.899 275 L HN 0.455 nan 8.230 nan 0.000 0.433 276 W N 1.870 123.385 121.300 0.357 0.000 2.335 276 W HA -0.265 4.395 4.660 -0.000 0.000 0.311 276 W C 2.035 178.536 176.519 -0.030 0.000 1.213 276 W CA 2.127 59.519 57.345 0.078 0.000 1.274 276 W CB -0.345 29.189 29.460 0.124 0.000 1.148 276 W HN 0.296 nan 8.180 nan 0.000 0.498 277 N N 0.378 119.145 118.700 0.110 0.000 2.106 277 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 277 N C 1.796 177.244 175.510 -0.103 0.000 1.029 277 N CA 1.755 54.787 53.050 -0.030 0.000 0.848 277 N CB -0.455 38.068 38.487 0.060 0.000 1.007 277 N HN 0.064 nan 8.380 nan 0.000 0.423 278 I N 0.786 121.364 120.570 0.013 0.000 2.567 278 I HA -0.234 3.936 4.170 -0.001 0.000 0.257 278 I C 2.411 178.498 176.117 -0.050 0.000 1.184 278 I CA 0.742 62.065 61.300 0.039 0.000 1.451 278 I CB -0.245 37.864 38.000 0.181 0.000 1.089 278 I HN 0.209 nan 8.210 nan 0.000 0.441 279 S N 1.031 116.599 115.700 -0.219 0.000 2.474 279 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 279 S C 1.814 176.024 174.600 -0.650 0.000 0.997 279 S CA 0.806 58.555 58.200 -0.751 0.000 0.949 279 S CB -0.218 62.152 63.200 -1.384 0.000 0.766 279 S HN 0.381 nan 8.310 nan 0.000 0.517 280 A N 0.765 123.286 122.820 -0.498 0.000 2.415 280 A HA 0.579 4.898 4.320 -0.001 0.000 0.248 280 A C 0.355 177.765 177.584 -0.291 0.000 1.299 280 A CA -0.344 51.448 52.037 -0.409 0.000 0.899 280 A CB -0.049 18.726 19.000 -0.376 0.000 0.997 280 A HN 0.364 nan 8.150 nan 0.000 0.506 281 V N 1.333 121.078 119.914 -0.282 0.000 2.432 281 V HA 0.158 4.278 4.120 -0.001 0.000 0.271 281 V C -1.500 174.417 176.094 -0.295 0.000 1.046 281 V CA -0.948 61.215 62.300 -0.228 0.000 0.945 281 V CB 1.395 33.112 31.823 -0.177 0.000 0.992 281 V HN 0.293 nan 8.190 nan 0.000 0.471 282 P HA -0.028 nan 4.420 nan 0.000 0.223 282 P C 0.266 177.410 177.300 -0.260 0.000 1.151 282 P CA 0.782 63.745 63.100 -0.228 0.000 0.787 282 P CB 0.233 31.844 31.700 -0.148 0.000 0.788 283 S N -3.094 112.455 115.700 -0.252 0.000 2.569 283 S HA 0.307 4.776 4.470 -0.001 0.000 0.280 283 S C -0.112 174.356 174.600 -0.221 0.000 1.111 283 S CA -0.875 57.196 58.200 -0.216 0.000 0.887 283 S CB 0.442 63.603 63.200 -0.064 0.000 1.095 283 S HN -0.021 nan 8.310 nan 0.000 0.476 284 W N 1.020 122.290 121.300 -0.051 0.000 2.518 284 W HA 0.065 4.724 4.660 -0.001 0.000 0.273 284 W C 2.873 179.384 176.519 -0.014 0.000 1.247 284 W CA 0.833 58.142 57.345 -0.059 0.000 1.288 284 W CB -0.258 29.146 29.460 -0.093 0.000 1.107 284 W HN 0.841 nan 8.180 nan 0.000 0.586 285 S N 0.887 116.707 115.700 0.201 0.000 2.380 285 S HA -0.254 4.216 4.470 -0.001 0.000 0.229 285 S C 2.021 176.684 174.600 0.105 0.000 1.043 285 S CA 1.806 60.084 58.200 0.130 0.000 1.038 285 S CB -0.150 63.101 63.200 0.085 0.000 0.872 285 S HN 0.047 nan 8.310 nan 0.000 0.456 286 K N 0.631 121.072 120.400 0.068 0.000 2.067 286 K HA 0.180 4.500 4.320 -0.001 0.000 0.203 286 K C 2.247 178.893 176.600 0.077 0.000 1.048 286 K CA 0.960 57.278 56.287 0.051 0.000 0.954 286 K CB -1.436 31.068 32.500 0.006 0.000 0.737 286 K HN 0.348 nan 8.250 nan 0.000 0.444 287 V N 3.400 123.357 119.914 0.071 0.000 2.222 287 V HA -0.363 3.756 4.120 -0.001 0.000 0.252 287 V C 2.454 178.668 176.094 0.200 0.000 1.060 287 V CA 2.305 64.682 62.300 0.128 0.000 1.027 287 V CB -0.675 31.228 31.823 0.133 0.000 0.644 287 V HN 0.491 nan 8.190 nan 0.000 0.448 288 N N -0.465 118.371 118.700 0.227 0.000 2.037 288 N HA -0.286 4.454 4.740 -0.001 0.000 0.196 288 N C 2.000 177.619 175.510 0.182 0.000 1.034 288 N CA 2.488 55.672 53.050 0.223 0.000 0.861 288 N CB -0.134 38.477 38.487 0.206 0.000 1.039 288 N HN 0.637 nan 8.380 nan 0.000 0.427 289 Q N -0.572 119.315 119.800 0.146 0.000 2.096 289 Q HA -0.084 4.255 4.340 -0.001 0.000 0.204 289 Q C 2.116 178.196 176.000 0.134 0.000 0.982 289 Q CA 1.585 57.463 55.803 0.124 0.000 0.850 289 Q CB -0.312 28.482 28.738 0.094 0.000 0.901 289 Q HN 0.501 nan 8.270 nan 0.000 0.422 290 G N 0.289 109.170 108.800 0.135 0.000 2.421 290 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 290 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 290 G C 1.358 176.375 174.900 0.195 0.000 1.143 290 G CA 0.149 45.333 45.100 0.139 0.000 0.784 290 G HN 0.161 nan 8.290 nan 0.000 0.541 291 L N 0.140 121.502 121.223 0.233 0.000 2.083 291 L HA -0.052 4.288 4.340 -0.001 0.000 0.209 291 L C 2.825 179.923 176.870 0.380 0.000 1.083 291 L CA 0.926 55.967 54.840 0.335 0.000 0.752 291 L CB -0.379 41.873 42.059 0.322 0.000 0.899 291 L HN 0.248 nan 8.230 nan 0.000 0.433 292 I N -0.623 120.106 120.570 0.265 0.000 2.315 292 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 292 I C 2.684 178.930 176.117 0.215 0.000 1.117 292 I CA 1.143 62.586 61.300 0.238 0.000 1.404 292 I CB -0.325 37.780 38.000 0.175 0.000 1.071 292 I HN 0.173 nan 8.210 nan 0.000 0.419 293 R N 0.158 120.767 120.500 0.181 0.000 2.075 293 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 293 R C 2.380 178.771 176.300 0.153 0.000 1.126 293 R CA 1.320 57.506 56.100 0.144 0.000 0.963 293 R CB -0.248 30.123 30.300 0.118 0.000 0.858 293 R HN 0.336 nan 8.270 nan 0.000 0.435 294 M N -0.574 119.157 119.600 0.218 0.000 2.229 294 M HA -0.179 4.300 4.480 -0.001 0.000 0.264 294 M C 1.763 178.159 176.300 0.161 0.000 1.063 294 M CA 1.473 56.932 55.300 0.264 0.000 1.114 294 M CB -0.005 32.842 32.600 0.412 0.000 1.387 294 M HN 0.154 nan 8.290 nan 0.000 0.420 295 Y N 0.935 121.185 120.300 -0.083 0.000 2.263 295 Y HA -0.135 4.415 4.550 -0.001 0.000 0.292 295 Y C 1.975 177.723 175.900 -0.253 0.000 1.130 295 Y CA 1.572 59.339 58.100 -0.555 0.000 1.179 295 Y CB -0.137 38.080 38.460 -0.404 0.000 0.998 295 Y HN 0.106 nan 8.280 nan 0.000 0.532 296 K N -0.040 120.302 120.400 -0.097 0.000 2.002 296 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 296 K C 2.367 178.930 176.600 -0.061 0.000 1.048 296 K CA 1.258 57.496 56.287 -0.082 0.000 0.930 296 K CB -0.484 32.053 32.500 0.062 0.000 0.714 296 K HN 0.323 nan 8.250 nan 0.000 0.438 297 A N 1.770 124.587 122.820 -0.005 0.000 1.834 297 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 297 A C 2.009 179.596 177.584 0.005 0.000 1.203 297 A CA 1.526 53.577 52.037 0.024 0.000 0.621 297 A CB -0.556 18.481 19.000 0.062 0.000 0.841 297 A HN 0.268 nan 8.150 nan 0.000 0.446 298 E N -1.506 118.695 120.200 0.002 0.000 2.478 298 E HA -0.073 4.276 4.350 -0.001 0.000 0.198 298 E C 1.457 178.028 176.600 -0.049 0.000 1.046 298 E CA 0.860 57.282 56.400 0.036 0.000 0.870 298 E CB -0.004 29.796 29.700 0.167 0.000 0.818 298 E HN 0.656 nan 8.360 nan 0.000 0.527 299 C N -1.949 117.233 119.300 -0.198 0.000 3.108 299 C HA 0.200 4.660 4.460 -0.001 0.000 0.459 299 C C 2.092 176.934 174.990 -0.245 0.000 1.439 299 C CA -0.287 58.577 59.018 -0.257 0.000 2.376 299 C CB -0.537 26.929 27.740 -0.456 0.000 2.844 299 C HN 0.262 nan 8.230 nan 0.000 0.516 300 L N 1.216 122.234 121.223 -0.341 0.000 2.240 300 L HA 0.146 4.485 4.340 -0.001 0.000 0.211 300 L C 1.663 178.658 176.870 0.209 0.000 1.106 300 L CA 1.343 56.125 54.840 -0.097 0.000 0.793 300 L CB -0.511 41.460 42.059 -0.147 0.000 0.927 300 L HN 0.522 nan 8.230 nan 0.000 0.446 301 E N 0.002 120.264 120.200 0.103 0.000 2.437 301 E HA 0.061 4.410 4.350 -0.001 0.000 0.195 301 E C -0.087 176.577 176.600 0.107 0.000 1.029 301 E CA -0.096 56.397 56.400 0.155 0.000 0.948 301 E CB 0.487 30.245 29.700 0.095 0.000 1.082 301 E HN 0.017 nan 8.360 nan 0.000 0.456 302 K N 0.578 121.017 120.400 0.065 0.000 2.307 302 K HA 0.166 4.485 4.320 -0.001 0.000 0.263 302 K C -0.006 176.633 176.600 0.065 0.000 0.973 302 K CA -0.501 55.827 56.287 0.068 0.000 0.846 302 K CB 0.506 33.026 32.500 0.033 0.000 1.100 302 K HN -0.119 nan 8.250 nan 0.000 0.438 303 F N 6.745 126.674 119.950 -0.035 0.000 2.069 303 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 303 F C -1.098 174.642 175.800 -0.100 0.000 1.113 303 F CA 1.256 59.213 58.000 -0.072 0.000 1.214 303 F CB -0.439 38.530 39.000 -0.052 0.000 0.978 303 F HN 0.610 nan 8.300 nan 0.000 0.474 304 P HA -0.146 nan 4.420 nan 0.000 0.219 304 P C 1.865 179.042 177.300 -0.206 0.000 1.146 304 P CA 1.588 64.567 63.100 -0.200 0.000 0.808 304 P CB -0.027 31.672 31.700 -0.001 0.000 0.779 305 V N -1.240 118.584 119.914 -0.149 0.000 2.426 305 V HA -0.059 4.060 4.120 -0.001 0.000 0.242 305 V C 2.059 178.047 176.094 -0.176 0.000 1.036 305 V CA 1.291 63.527 62.300 -0.106 0.000 1.044 305 V CB -0.550 31.240 31.823 -0.054 0.000 0.688 305 V HN -0.001 nan 8.190 nan 0.000 0.462 306 I N 0.205 120.621 120.570 -0.256 0.000 3.968 306 I HA 0.000 4.170 4.170 -0.001 0.000 0.328 306 I C 2.306 178.166 176.117 -0.429 0.000 1.290 306 I CA 0.562 61.666 61.300 -0.327 0.000 1.163 306 I CB 0.065 37.831 38.000 -0.391 0.000 1.024 306 I HN 0.429 nan 8.210 nan 0.000 0.413 307 Q N -0.402 119.038 119.800 -0.599 0.000 2.515 307 Q HA -0.195 4.145 4.340 -0.001 0.000 0.215 307 Q C 0.493 176.086 176.000 -0.678 0.000 0.983 307 Q CA 1.608 56.951 55.803 -0.767 0.000 0.905 307 Q CB -0.394 27.495 28.738 -1.416 0.000 0.961 307 Q HN 0.507 nan 8.270 nan 0.000 0.503 308 H N -0.748 118.153 119.070 -0.282 0.000 2.488 308 H HA 0.195 4.751 4.556 -0.001 0.000 0.294 308 H C -1.010 174.180 175.328 -0.230 0.000 1.088 308 H CA -0.579 55.334 56.048 -0.225 0.000 1.086 308 H CB -0.196 29.427 29.762 -0.233 0.000 1.569 308 H HN 0.227 nan 8.280 nan 0.000 0.548 309 F N 2.678 122.408 119.950 -0.367 0.000 2.412 309 F HA 0.226 4.753 4.527 -0.001 0.000 0.348 309 F C 0.196 175.569 175.800 -0.712 0.000 1.102 309 F CA -0.586 57.084 58.000 -0.551 0.000 1.196 309 F CB 0.691 39.186 39.000 -0.842 0.000 1.144 309 F HN -0.250 nan 8.300 nan 0.000 0.541 310 K N 6.610 126.391 120.400 -1.032 0.000 2.159 310 K HA 0.349 4.669 4.320 -0.001 0.000 0.266 310 K C -1.502 174.685 176.600 -0.688 0.000 0.975 310 K CA -0.428 55.443 56.287 -0.693 0.000 0.865 310 K CB 1.537 33.657 32.500 -0.632 0.000 1.087 310 K HN 0.447 nan 8.250 nan 0.000 0.446 311 F N 0.211 120.190 119.950 0.049 0.000 2.493 311 F HA 0.513 5.040 4.527 -0.001 0.000 0.329 311 F C 0.958 176.822 175.800 0.107 0.000 1.126 311 F CA -0.497 57.600 58.000 0.162 0.000 0.937 311 F CB 2.149 41.253 39.000 0.173 0.000 1.146 311 F HN 0.671 nan 8.300 nan 0.000 0.442 312 G N 0.520 109.502 108.800 0.304 0.000 3.310 312 G HA2 0.325 4.285 3.960 -0.001 0.000 0.174 312 G HA3 0.325 4.285 3.960 -0.001 0.000 0.174 312 G C 0.456 175.486 174.900 0.217 0.000 1.097 312 G CA 0.140 45.370 45.100 0.217 0.000 0.795 312 G HN 0.540 nan 8.290 nan 0.000 0.670 313 S N -0.706 115.130 115.700 0.226 0.000 2.456 313 S HA 0.190 4.660 4.470 -0.001 0.000 0.224 313 S C 2.204 176.931 174.600 0.211 0.000 1.035 313 S CA 0.432 58.758 58.200 0.211 0.000 0.940 313 S CB -0.150 63.183 63.200 0.221 0.000 0.799 313 S HN 0.245 nan 8.310 nan 0.000 0.508 314 L N 0.205 121.571 121.223 0.239 0.000 2.307 314 L HA 0.392 4.731 4.340 -0.001 0.000 0.211 314 L C 0.193 177.160 176.870 0.162 0.000 1.099 314 L CA 0.584 55.537 54.840 0.188 0.000 0.816 314 L CB -0.045 42.112 42.059 0.163 0.000 0.952 314 L HN 0.242 nan 8.230 nan 0.000 0.455 315 L N 1.721 123.078 121.223 0.224 0.000 2.408 315 L HA 0.380 4.720 4.340 -0.001 0.000 0.257 315 L C -2.546 174.536 176.870 0.353 0.000 1.053 315 L CA -1.639 53.376 54.840 0.292 0.000 0.922 315 L CB 1.116 43.390 42.059 0.359 0.000 1.261 315 L HN -0.174 nan 8.230 nan 0.000 0.458 316 P HA 0.237 nan 4.420 nan 0.000 0.286 316 P C 0.639 177.907 177.300 -0.054 0.000 1.261 316 P CA -0.590 62.493 63.100 -0.028 0.000 0.821 316 P CB 2.102 33.496 31.700 -0.509 0.000 1.013 317 I N 1.674 122.210 120.570 -0.057 0.000 2.546 317 I HA -0.091 4.078 4.170 -0.001 0.000 0.255 317 I C 0.938 176.994 176.117 -0.102 0.000 1.163 317 I CA 0.774 61.970 61.300 -0.174 0.000 1.457 317 I CB -1.286 36.586 38.000 -0.213 0.000 1.092 317 I HN 0.439 nan 8.210 nan 0.000 0.434 318 H N 0.230 119.325 119.070 0.042 0.000 2.871 318 H HA 0.284 4.840 4.556 -0.001 0.000 0.355 318 H C -2.391 172.954 175.328 0.027 0.000 1.092 318 H CA -2.636 53.429 56.048 0.029 0.000 1.420 318 H CB -1.305 28.480 29.762 0.038 0.000 1.400 318 H HN 0.024 nan 8.280 nan 0.000 0.604 319 P HA -0.109 nan 4.420 nan 0.000 0.269 319 P C 0.150 177.560 177.300 0.183 0.000 1.211 319 P CA -0.258 62.915 63.100 0.123 0.000 0.781 319 P CB 0.482 32.221 31.700 0.066 0.000 0.877 320 V N 2.558 122.529 119.914 0.096 0.000 1.909 320 V HA 0.003 4.122 4.120 -0.001 0.000 0.253 320 V C -0.103 176.039 176.094 0.080 0.000 1.734 320 V CA 0.250 62.609 62.300 0.099 0.000 1.661 320 V CB -1.963 29.893 31.823 0.055 0.000 1.552 320 V HN 0.601 nan 8.190 nan 0.000 0.506 321 T N 2.584 117.194 114.554 0.093 0.000 2.799 321 T HA 0.577 4.926 4.350 -0.001 0.000 0.296 321 T C 0.157 174.879 174.700 0.037 0.000 0.947 321 T CA 0.195 62.316 62.100 0.037 0.000 1.141 321 T CB 0.812 69.672 68.868 -0.013 0.000 0.891 321 T HN 0.902 nan 8.240 nan 0.000 0.533 322 S N 0.000 115.715 115.700 0.025 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.214 58.200 0.023 0.000 1.107 322 S CB 0.000 63.222 63.200 0.036 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517