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 1jmj_1_A DATA FIRST_RESID 61 DATA SEQUENCE LDLEKIFSED DXXXXXXXXX XXXXXXXXXX XXXXLQLFHG KSRIQRLNIL DATA SEQUENCE NAKFAFNLYR VLKDQVNTFD NIFIAPVGIS TAMGMISLGL KGETHEQVHS DATA SEQUENCE ILHFKDFVNA SSKYEITTIH NLFRKLTHRL FRRNFGYTLR SVNDLYIQKQ DATA SEQUENCE FPILLDFKTK VREYYFAEAQ IADFSDPAFI SKTNNHIMKL TKGLIKDALE DATA SEQUENCE NIDPATQMMI LNCIYFKGSW VNKFPVEMTH NHNFRLNERE VVKVSMMQTK DATA SEQUENCE GNFLAANDQE LDCDILQLEY VGGISMLIVV PHKMSGMKTL EAQLTPRVVE DATA SEQUENCE RWQKSMTNRT REVLLPKFKL EKNYNLVESL KLMGIRMLFD KNGNMAGISD DATA SEQUENCE QRIAIDLFKH QGTITVNEEG TQATTVTTVG FMPLSTQVRF TVDRPFLFLI DATA SEQUENCE YEHRTSCLLF MGRVANPSRS 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 61 L HA 0.000 nan 4.340 nan 0.000 0.249 61 L C 0.000 176.871 176.870 0.001 0.000 1.165 61 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 61 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 62 D N -0.042 120.361 120.400 0.005 0.000 2.355 62 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 62 D C 1.982 178.297 176.300 0.024 0.000 1.004 62 D CA 0.362 54.369 54.000 0.011 0.000 0.880 62 D CB 0.427 41.233 40.800 0.010 0.000 0.911 62 D HN 0.195 nan 8.370 nan 0.000 0.528 63 L N 1.062 122.299 121.223 0.023 0.000 2.141 63 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 63 L C 2.297 179.215 176.870 0.079 0.000 1.094 63 L CA 1.398 56.264 54.840 0.044 0.000 0.763 63 L CB -1.374 40.693 42.059 0.013 0.000 0.908 63 L HN 0.321 nan 8.230 nan 0.000 0.437 64 E N 0.550 120.779 120.200 0.049 0.000 2.204 64 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 64 E C 2.100 178.756 176.600 0.092 0.000 0.990 64 E CA 1.223 57.667 56.400 0.073 0.000 0.821 64 E CB -0.204 29.514 29.700 0.030 0.000 0.750 64 E HN 0.442 nan 8.360 nan 0.000 0.477 65 K N 0.906 121.341 120.400 0.059 0.000 2.116 65 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 65 K C 2.089 178.717 176.600 0.047 0.000 1.052 65 K CA 0.873 57.183 56.287 0.039 0.000 0.952 65 K CB 0.055 32.567 32.500 0.020 0.000 0.729 65 K HN 0.185 nan 8.250 nan 0.000 0.446 66 I N 0.220 120.831 120.570 0.067 0.000 2.333 66 I HA -0.178 3.991 4.170 -0.000 0.000 0.246 66 I C 2.082 178.252 176.117 0.088 0.000 1.106 66 I CA 0.664 62.001 61.300 0.063 0.000 1.411 66 I CB -0.208 37.831 38.000 0.066 0.000 1.082 66 I HN 0.100 nan 8.210 nan 0.000 0.420 67 F N 1.618 121.563 119.950 -0.009 0.000 2.216 67 F HA -0.063 4.463 4.527 -0.000 0.000 0.300 67 F C 1.907 177.702 175.800 -0.007 0.000 1.085 67 F CA 0.490 58.486 58.000 -0.007 0.000 1.326 67 F CB -0.119 38.877 39.000 -0.006 0.000 1.027 67 F HN -0.116 nan 8.300 nan 0.000 0.497 68 S N 0.854 116.601 115.700 0.079 0.000 2.568 68 S HA -0.046 4.423 4.470 -0.000 0.000 0.282 68 S C 0.709 175.261 174.600 -0.080 0.000 1.338 68 S CA -0.181 58.019 58.200 0.000 0.000 1.045 68 S CB 0.235 63.454 63.200 0.032 0.000 0.873 68 S HN 0.542 nan 8.310 nan 0.000 0.516 69 E N 1.527 121.671 120.200 -0.093 0.000 2.411 69 E HA 0.176 4.526 4.350 -0.000 0.000 0.204 69 E C -0.869 175.669 176.600 -0.103 0.000 1.059 69 E CA -0.680 55.650 56.400 -0.116 0.000 1.112 69 E CB -0.357 29.259 29.700 -0.140 0.000 1.168 69 E HN 0.638 nan 8.360 nan 0.000 0.445 70 D N -0.016 120.346 120.400 -0.064 0.000 2.175 70 D HA 0.350 4.990 4.640 -0.000 0.000 0.248 70 D C -0.319 175.960 176.300 -0.036 0.000 1.047 70 D CA -0.387 53.585 54.000 -0.047 0.000 0.883 70 D CB 0.959 41.742 40.800 -0.029 0.000 1.180 70 D HN -0.032 nan 8.370 nan 0.000 0.438 96 Q N -1.024 118.817 119.800 0.069 0.000 7.688 96 Q HA -0.239 4.101 4.340 -0.000 0.000 0.359 96 Q C 0.657 176.754 176.000 0.162 0.000 1.194 96 Q CA 2.109 57.968 55.803 0.092 0.000 0.523 96 Q CB -1.831 26.934 28.738 0.045 0.000 0.159 96 Q HN 0.314 nan 8.270 nan 0.000 0.872 97 L N 0.204 121.536 121.223 0.183 0.000 2.023 97 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 97 L C 1.966 179.030 176.870 0.322 0.000 1.073 97 L CA 1.460 56.439 54.840 0.232 0.000 0.745 97 L CB -0.451 41.772 42.059 0.274 0.000 0.900 97 L HN 0.277 nan 8.230 nan 0.000 0.435 98 F N -0.571 119.424 119.950 0.075 0.000 2.287 98 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 98 F C 1.598 177.473 175.800 0.124 0.000 1.069 98 F CA 0.397 58.450 58.000 0.089 0.000 1.372 98 F CB -1.318 37.730 39.000 0.080 0.000 1.056 98 F HN 0.172 nan 8.300 nan 0.000 0.523 99 H N -0.023 119.163 119.070 0.194 0.000 3.217 99 H HA 0.197 4.753 4.556 -0.000 0.000 0.272 99 H C 1.485 176.853 175.328 0.067 0.000 0.929 99 H CA 0.409 56.521 56.048 0.105 0.000 1.425 99 H CB -0.100 29.705 29.762 0.071 0.000 1.505 99 H HN 0.474 nan 8.280 nan 0.000 0.542 100 G N 4.436 113.287 108.800 0.085 0.000 2.184 100 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 100 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 100 G C -0.019 174.856 174.900 -0.040 0.000 0.975 100 G CA 0.139 45.198 45.100 -0.068 0.000 0.642 100 G HN 0.543 nan 8.290 nan 0.000 0.536 101 K N 1.494 121.884 120.400 -0.017 0.000 2.174 101 K HA 0.527 4.847 4.320 -0.000 0.000 0.275 101 K C 1.078 177.651 176.600 -0.045 0.000 1.015 101 K CA 0.280 56.531 56.287 -0.061 0.000 0.933 101 K CB 1.448 33.867 32.500 -0.135 0.000 1.025 101 K HN 0.617 nan 8.250 nan 0.000 0.463 102 S N 1.195 116.869 115.700 -0.044 0.000 2.596 102 S HA 0.087 4.557 4.470 -0.000 0.000 0.260 102 S C 1.307 175.888 174.600 -0.031 0.000 1.336 102 S CA -0.362 57.826 58.200 -0.020 0.000 0.993 102 S CB 1.037 64.225 63.200 -0.020 0.000 0.923 102 S HN 0.693 nan 8.310 nan 0.000 0.567 103 R N -0.392 120.114 120.500 0.010 0.000 2.105 103 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 103 R C 2.089 178.352 176.300 -0.061 0.000 1.135 103 R CA 1.554 57.670 56.100 0.027 0.000 0.967 103 R CB -0.519 29.807 30.300 0.044 0.000 0.861 103 R HN 0.764 nan 8.270 nan 0.000 0.442 104 I N 1.293 121.802 120.570 -0.103 0.000 2.252 104 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 104 I C 1.907 177.922 176.117 -0.170 0.000 1.102 104 I CA 1.621 62.820 61.300 -0.169 0.000 1.385 104 I CB -0.187 37.739 38.000 -0.123 0.000 1.064 104 I HN 0.248 nan 8.210 nan 0.000 0.414 105 Q N -0.148 119.575 119.800 -0.129 0.000 2.135 105 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 105 Q C 2.357 178.227 176.000 -0.216 0.000 0.981 105 Q CA 1.639 57.362 55.803 -0.134 0.000 0.856 105 Q CB -0.244 28.427 28.738 -0.111 0.000 0.902 105 Q HN 0.530 nan 8.270 nan 0.000 0.425 106 R N 0.190 120.506 120.500 -0.306 0.000 2.062 106 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 106 R C 2.364 178.546 176.300 -0.198 0.000 1.136 106 R CA 1.124 56.865 56.100 -0.599 0.000 0.948 106 R CB -0.538 29.371 30.300 -0.652 0.000 0.845 106 R HN 0.167 nan 8.270 nan 0.000 0.430 107 L N 1.796 122.929 121.223 -0.151 0.000 2.043 107 L HA -0.199 4.140 4.340 -0.000 0.000 0.212 107 L C 1.499 178.266 176.870 -0.171 0.000 1.075 107 L CA 1.855 56.495 54.840 -0.332 0.000 0.752 107 L CB -0.568 41.047 42.059 -0.740 0.000 0.891 107 L HN 0.121 nan 8.230 nan 0.000 0.432 108 N N -0.371 118.233 118.700 -0.160 0.000 2.381 108 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 108 N C 1.886 177.397 175.510 0.001 0.000 1.025 108 N CA 1.422 54.432 53.050 -0.067 0.000 0.888 108 N CB -0.172 38.286 38.487 -0.047 0.000 0.965 108 N HN 0.482 nan 8.380 nan 0.000 0.438 109 I N 0.440 121.007 120.570 -0.005 0.000 2.353 109 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 109 I C 1.905 178.084 176.117 0.103 0.000 1.119 109 I CA 0.636 61.975 61.300 0.066 0.000 1.417 109 I CB -0.012 38.044 38.000 0.094 0.000 1.078 109 I HN 0.061 nan 8.210 nan 0.000 0.421 110 L N 0.262 121.573 121.223 0.147 0.000 2.109 110 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 110 L C 2.214 179.145 176.870 0.101 0.000 1.086 110 L CA 1.034 55.964 54.840 0.150 0.000 0.760 110 L CB -0.762 41.468 42.059 0.285 0.000 0.910 110 L HN 0.309 nan 8.230 nan 0.000 0.437 111 N N 0.649 119.412 118.700 0.105 0.000 2.166 111 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 111 N C 1.879 177.418 175.510 0.048 0.000 1.019 111 N CA 1.533 54.669 53.050 0.143 0.000 0.856 111 N CB -0.180 38.394 38.487 0.145 0.000 0.993 111 N HN 0.295 nan 8.380 nan 0.000 0.426 112 A N 1.314 124.088 122.820 -0.078 0.000 1.898 112 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 112 A C 2.199 179.442 177.584 -0.567 0.000 1.181 112 A CA 1.379 53.199 52.037 -0.362 0.000 0.620 112 A CB -0.428 18.468 19.000 -0.174 0.000 0.819 112 A HN 0.271 nan 8.150 nan 0.000 0.442 113 K N -1.273 118.994 120.400 -0.222 0.000 2.057 113 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 113 K C 1.820 178.348 176.600 -0.121 0.000 1.049 113 K CA 1.786 57.974 56.287 -0.164 0.000 0.931 113 K CB -0.358 31.988 32.500 -0.256 0.000 0.714 113 K HN 0.434 nan 8.250 nan 0.000 0.440 114 F N 1.334 121.201 119.950 -0.137 0.000 2.102 114 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 114 F C 1.955 177.711 175.800 -0.074 0.000 1.105 114 F CA 1.436 59.455 58.000 0.031 0.000 1.239 114 F CB -0.695 38.328 39.000 0.038 0.000 0.991 114 F HN 0.077 nan 8.300 nan 0.000 0.474 115 A N 0.538 123.084 122.820 -0.457 0.000 1.892 115 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 115 A C 2.068 179.434 177.584 -0.363 0.000 1.188 115 A CA 2.015 53.716 52.037 -0.560 0.000 0.631 115 A CB -1.576 17.146 19.000 -0.463 0.000 0.822 115 A HN 0.441 nan 8.150 nan 0.000 0.447 116 F N 0.622 120.482 119.950 -0.149 0.000 2.234 116 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 116 F C 2.212 177.970 175.800 -0.070 0.000 1.087 116 F CA 0.845 58.796 58.000 -0.082 0.000 1.340 116 F CB -0.929 38.035 39.000 -0.061 0.000 1.031 116 F HN 0.219 nan 8.300 nan 0.000 0.500 117 N N 0.307 119.013 118.700 0.010 0.000 2.171 117 N HA -0.116 4.623 4.740 -0.000 0.000 0.184 117 N C 2.212 177.631 175.510 -0.151 0.000 1.021 117 N CA 0.580 53.614 53.050 -0.027 0.000 0.854 117 N CB -0.628 37.870 38.487 0.018 0.000 0.994 117 N HN 0.177 nan 8.380 nan 0.000 0.426 118 L N 0.389 121.374 121.223 -0.396 0.000 2.017 118 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 118 L C 2.075 178.795 176.870 -0.250 0.000 1.073 118 L CA 1.719 56.287 54.840 -0.455 0.000 0.745 118 L CB -1.128 40.434 42.059 -0.827 0.000 0.894 118 L HN 0.149 nan 8.230 nan 0.000 0.432 119 Y N 1.140 121.289 120.300 -0.251 0.000 2.128 119 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 119 Y C 2.897 178.719 175.900 -0.129 0.000 1.154 119 Y CA 2.383 60.385 58.100 -0.163 0.000 1.149 119 Y CB -0.292 38.138 38.460 -0.050 0.000 0.976 119 Y HN 0.134 nan 8.280 nan 0.000 0.505 120 R N -0.432 120.090 120.500 0.036 0.000 2.117 120 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 120 R C 2.109 178.320 176.300 -0.149 0.000 1.143 120 R CA 1.907 57.991 56.100 -0.026 0.000 0.968 120 R CB -0.676 29.642 30.300 0.031 0.000 0.863 120 R HN 0.361 nan 8.270 nan 0.000 0.444 121 V N -0.045 119.768 119.914 -0.168 0.000 2.407 121 V HA -0.137 3.982 4.120 -0.000 0.000 0.245 121 V C 1.972 177.920 176.094 -0.243 0.000 1.041 121 V CA 1.194 63.388 62.300 -0.176 0.000 1.040 121 V CB -0.399 31.331 31.823 -0.155 0.000 0.671 121 V HN 0.257 nan 8.190 nan 0.000 0.455 122 L N 1.599 122.623 121.223 -0.331 0.000 2.017 122 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 122 L C 2.552 179.178 176.870 -0.406 0.000 1.073 122 L CA 2.518 57.120 54.840 -0.397 0.000 0.745 122 L CB -0.879 40.876 42.059 -0.507 0.000 0.894 122 L HN 0.534 nan 8.230 nan 0.000 0.432 123 K N -1.474 118.605 120.400 -0.535 0.000 2.160 123 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 123 K C 1.367 177.808 176.600 -0.265 0.000 1.047 123 K CA 1.932 57.939 56.287 -0.467 0.000 0.930 123 K CB -0.695 31.467 32.500 -0.563 0.000 0.720 123 K HN 0.277 nan 8.250 nan 0.000 0.450 124 D N 0.789 121.059 120.400 -0.217 0.000 2.363 124 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 124 D C 0.925 177.147 176.300 -0.130 0.000 1.020 124 D CA 0.705 54.617 54.000 -0.145 0.000 0.892 124 D CB 0.259 40.991 40.800 -0.115 0.000 0.900 124 D HN 0.522 nan 8.370 nan 0.000 0.531 125 Q N 0.034 119.744 119.800 -0.151 0.000 2.219 125 Q HA 0.146 4.486 4.340 -0.000 0.000 0.209 125 Q C 0.375 176.318 176.000 -0.096 0.000 0.854 125 Q CA -0.079 55.657 55.803 -0.112 0.000 0.960 125 Q CB 1.480 30.151 28.738 -0.112 0.000 1.116 125 Q HN 0.128 nan 8.270 nan 0.000 0.500 126 V N -3.249 116.588 119.914 -0.129 0.000 3.102 126 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 126 V C -0.500 175.462 176.094 -0.219 0.000 1.135 126 V CA -1.386 60.831 62.300 -0.139 0.000 1.022 126 V CB 1.885 33.645 31.823 -0.105 0.000 1.056 126 V HN -0.002 nan 8.190 nan 0.000 0.436 127 N N 1.213 119.699 118.700 -0.357 0.000 2.416 127 N HA 0.065 4.805 4.740 -0.000 0.000 0.246 127 N C 1.180 176.379 175.510 -0.519 0.000 1.260 127 N CA 0.790 53.478 53.050 -0.603 0.000 0.897 127 N CB 1.504 39.129 38.487 -1.437 0.000 1.110 127 N HN 1.014 nan 8.380 nan 0.000 0.439 128 T N 0.483 114.839 114.554 -0.329 0.000 2.962 128 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 128 T C 1.328 175.989 174.700 -0.065 0.000 1.088 128 T CA 1.121 63.147 62.100 -0.124 0.000 1.127 128 T CB -0.305 68.569 68.868 0.009 0.000 0.883 128 T HN 0.546 nan 8.240 nan 0.000 0.493 129 F N -0.302 119.652 119.950 0.007 0.000 2.765 129 F HA 0.512 5.038 4.527 -0.000 0.000 0.302 129 F C 0.117 175.920 175.800 0.006 0.000 1.111 129 F CA -1.291 56.715 58.000 0.010 0.000 1.359 129 F CB -0.219 38.787 39.000 0.010 0.000 1.097 129 F HN -0.065 nan 8.300 nan 0.000 0.577 130 D N 1.358 121.592 120.400 -0.278 0.000 2.253 130 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 130 D C -0.114 176.163 176.300 -0.039 0.000 1.049 130 D CA -0.273 53.653 54.000 -0.125 0.000 0.929 130 D CB 0.835 41.508 40.800 -0.212 0.000 1.176 130 D HN 0.081 nan 8.370 nan 0.000 0.437 131 N N 0.552 119.257 118.700 0.008 0.000 2.445 131 N HA 0.428 5.168 4.740 -0.000 0.000 0.264 131 N C -0.158 175.415 175.510 0.105 0.000 1.227 131 N CA -0.103 52.962 53.050 0.025 0.000 0.963 131 N CB 1.233 39.725 38.487 0.009 0.000 1.188 131 N HN 0.327 nan 8.380 nan 0.000 0.491 132 I N 0.271 120.940 120.570 0.165 0.000 2.769 132 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 132 I C -1.384 174.985 176.117 0.419 0.000 1.128 132 I CA -0.768 60.700 61.300 0.281 0.000 1.031 132 I CB 2.175 40.284 38.000 0.182 0.000 1.235 132 I HN 0.292 nan 8.210 nan 0.000 0.423 133 F N 7.502 127.651 119.950 0.333 0.000 2.722 133 F HA 0.672 5.199 4.527 -0.000 0.000 0.336 133 F C -1.447 174.625 175.800 0.453 0.000 1.216 133 F CA -0.727 57.476 58.000 0.339 0.000 1.065 133 F CB 1.159 40.370 39.000 0.351 0.000 1.325 133 F HN 0.300 nan 8.300 nan 0.000 0.524 134 I N 2.376 122.829 120.570 -0.194 0.000 3.095 134 I HA 0.945 5.115 4.170 -0.000 0.000 0.310 134 I C -1.388 174.692 176.117 -0.062 0.000 1.196 134 I CA -1.343 59.939 61.300 -0.030 0.000 0.985 134 I CB 2.344 40.355 38.000 0.019 0.000 1.250 134 I HN 0.699 nan 8.210 nan 0.000 0.446 135 A N 3.991 126.971 122.820 0.265 0.000 2.644 135 A HA 0.658 4.978 4.320 -0.000 0.000 0.343 135 A C -2.140 175.475 177.584 0.052 0.000 1.324 135 A CA -1.595 50.474 52.037 0.053 0.000 0.846 135 A CB 0.054 19.070 19.000 0.027 0.000 1.128 135 A HN 0.656 nan 8.150 nan 0.000 0.484 136 P HA -0.226 nan 4.420 nan 0.000 0.215 136 P C 1.749 179.089 177.300 0.067 0.000 1.163 136 P CA 1.574 64.662 63.100 -0.022 0.000 0.894 136 P CB 0.239 31.878 31.700 -0.103 0.000 0.791 137 V N -0.253 119.672 119.914 0.018 0.000 2.546 137 V HA -0.203 3.917 4.120 -0.000 0.000 0.254 137 V C 2.097 178.313 176.094 0.204 0.000 1.076 137 V CA 2.646 65.023 62.300 0.128 0.000 1.087 137 V CB -1.503 30.368 31.823 0.081 0.000 0.674 137 V HN 0.186 nan 8.190 nan 0.000 0.470 138 G N -0.451 108.453 108.800 0.172 0.000 2.394 138 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.215 138 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.215 138 G C 1.497 176.552 174.900 0.259 0.000 1.165 138 G CA 1.073 46.307 45.100 0.224 0.000 0.784 138 G HN 0.554 nan 8.290 nan 0.000 0.535 139 I N 0.927 121.651 120.570 0.256 0.000 2.202 139 I HA -0.134 4.035 4.170 -0.000 0.000 0.242 139 I C 2.978 179.234 176.117 0.230 0.000 1.091 139 I CA 1.003 62.473 61.300 0.284 0.000 1.368 139 I CB -0.249 37.835 38.000 0.139 0.000 1.058 139 I HN 0.069 nan 8.210 nan 0.000 0.410 140 S N 0.154 115.980 115.700 0.209 0.000 2.382 140 S HA -0.165 4.304 4.470 -0.000 0.000 0.228 140 S C 2.052 176.687 174.600 0.057 0.000 1.027 140 S CA 1.898 60.196 58.200 0.163 0.000 0.991 140 S CB -0.334 63.081 63.200 0.359 0.000 0.823 140 S HN 0.456 nan 8.310 nan 0.000 0.469 141 T N 2.012 116.559 114.554 -0.011 0.000 2.904 141 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 141 T C 2.106 176.638 174.700 -0.279 0.000 1.059 141 T CA 1.026 62.944 62.100 -0.303 0.000 1.137 141 T CB -0.344 68.551 68.868 0.046 0.000 0.879 141 T HN 0.445 nan 8.240 nan 0.000 0.467 142 A N 1.584 124.357 122.820 -0.077 0.000 1.930 142 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 142 A C 2.234 179.767 177.584 -0.086 0.000 1.175 142 A CA 1.192 53.174 52.037 -0.091 0.000 0.627 142 A CB -0.437 18.584 19.000 0.035 0.000 0.815 142 A HN 0.289 nan 8.150 nan 0.000 0.443 143 M N -0.562 119.045 119.600 0.010 0.000 2.200 143 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 143 M C 2.310 178.616 176.300 0.010 0.000 1.066 143 M CA 1.270 56.587 55.300 0.029 0.000 1.127 143 M CB -1.922 30.657 32.600 -0.035 0.000 1.379 143 M HN 0.442 nan 8.290 nan 0.000 0.420 144 G N 0.161 108.911 108.800 -0.084 0.000 2.421 144 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 144 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 144 G C 1.656 176.405 174.900 -0.252 0.000 1.171 144 G CA 0.857 45.857 45.100 -0.165 0.000 0.775 144 G HN 0.390 nan 8.290 nan 0.000 0.543 145 M N 0.138 119.215 119.600 -0.872 0.000 2.059 145 M HA -0.037 4.442 4.480 -0.000 0.000 0.259 145 M C 2.419 178.554 176.300 -0.275 0.000 1.072 145 M CA 1.453 56.118 55.300 -1.057 0.000 1.117 145 M CB -0.342 31.578 32.600 -1.134 0.000 1.320 145 M HN 0.153 nan 8.290 nan 0.000 0.408 146 I N 1.136 121.629 120.570 -0.129 0.000 2.248 146 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 146 I C 2.543 178.718 176.117 0.096 0.000 1.107 146 I CA 2.165 63.497 61.300 0.054 0.000 1.373 146 I CB -0.826 37.177 38.000 0.005 0.000 1.055 146 I HN 0.529 nan 8.210 nan 0.000 0.418 147 S N 0.260 116.021 115.700 0.101 0.000 2.474 147 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 147 S C 2.006 176.757 174.600 0.252 0.000 0.997 147 S CA 0.547 58.853 58.200 0.175 0.000 0.949 147 S CB -0.727 62.629 63.200 0.260 0.000 0.766 147 S HN 0.511 nan 8.310 nan 0.000 0.517 148 L N 0.816 122.163 121.223 0.206 0.000 2.261 148 L HA 0.016 4.355 4.340 -0.000 0.000 0.216 148 L C 2.454 179.448 176.870 0.207 0.000 1.114 148 L CA 1.166 56.076 54.840 0.117 0.000 0.777 148 L CB -0.595 41.453 42.059 -0.019 0.000 0.910 148 L HN 0.596 nan 8.230 nan 0.000 0.440 149 G N -1.180 107.730 108.800 0.183 0.000 3.277 149 G HA2 0.316 4.276 3.960 -0.000 0.000 0.243 149 G HA3 0.316 4.276 3.960 -0.000 0.000 0.243 149 G C 0.465 175.289 174.900 -0.127 0.000 1.107 149 G CA -0.367 44.663 45.100 -0.116 0.000 0.771 149 G HN 0.034 nan 8.290 nan 0.000 0.544 150 L N -0.064 121.158 121.223 -0.001 0.000 2.387 150 L HA 0.664 5.004 4.340 -0.000 0.000 0.266 150 L C 0.020 176.912 176.870 0.036 0.000 1.059 150 L CA -0.755 54.091 54.840 0.012 0.000 0.801 150 L CB 1.683 43.775 42.059 0.055 0.000 1.223 150 L HN -0.091 nan 8.230 nan 0.000 0.456 151 K N -0.231 120.176 120.400 0.010 0.000 2.556 151 K HA 0.580 4.900 4.320 -0.000 0.000 0.274 151 K C -0.224 176.366 176.600 -0.016 0.000 0.966 151 K CA -0.301 55.962 56.287 -0.040 0.000 0.865 151 K CB 2.234 34.694 32.500 -0.065 0.000 1.444 151 K HN 0.782 nan 8.250 nan 0.000 0.433 152 G N 1.446 110.219 108.800 -0.046 0.000 2.564 152 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 152 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 152 G C 0.716 175.626 174.900 0.017 0.000 1.242 152 G CA 0.401 45.488 45.100 -0.022 0.000 0.951 152 G HN 0.658 nan 8.290 nan 0.000 0.564 153 E N -0.112 120.092 120.200 0.007 0.000 2.118 153 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 153 E C 2.906 179.510 176.600 0.008 0.000 0.992 153 E CA 1.957 58.364 56.400 0.011 0.000 0.804 153 E CB -0.778 28.921 29.700 -0.003 0.000 0.741 153 E HN 0.579 nan 8.360 nan 0.000 0.458 154 T N 0.578 115.128 114.554 -0.007 0.000 2.635 154 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 154 T C 1.714 176.404 174.700 -0.018 0.000 1.040 154 T CA 1.754 63.831 62.100 -0.037 0.000 1.156 154 T CB -0.525 68.310 68.868 -0.055 0.000 0.863 154 T HN 0.360 nan 8.240 nan 0.000 0.430 155 H N 1.455 120.482 119.070 -0.073 0.000 2.321 155 H HA -0.060 4.495 4.556 -0.000 0.000 0.300 155 H C 2.067 177.372 175.328 -0.040 0.000 1.087 155 H CA 1.551 57.558 56.048 -0.067 0.000 1.319 155 H CB -0.072 29.623 29.762 -0.111 0.000 1.379 155 H HN 0.296 nan 8.280 nan 0.000 0.501 156 E N 0.923 121.214 120.200 0.151 0.000 2.153 156 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 156 E C 2.348 178.959 176.600 0.018 0.000 0.988 156 E CA 0.648 57.116 56.400 0.113 0.000 0.811 156 E CB -0.203 29.560 29.700 0.106 0.000 0.746 156 E HN 0.684 nan 8.360 nan 0.000 0.466 157 Q N 0.314 120.102 119.800 -0.020 0.000 2.084 157 Q HA -0.106 4.233 4.340 -0.000 0.000 0.202 157 Q C 2.393 178.340 176.000 -0.087 0.000 0.978 157 Q CA 1.315 57.089 55.803 -0.048 0.000 0.844 157 Q CB -0.075 28.631 28.738 -0.054 0.000 0.898 157 Q HN 0.116 nan 8.270 nan 0.000 0.426 158 V N 0.353 120.203 119.914 -0.108 0.000 2.343 158 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 158 V C 1.953 177.944 176.094 -0.170 0.000 1.051 158 V CA 1.824 64.038 62.300 -0.144 0.000 1.036 158 V CB -0.622 31.132 31.823 -0.115 0.000 0.654 158 V HN 0.463 nan 8.190 nan 0.000 0.451 159 H N -0.092 118.830 119.070 -0.247 0.000 2.470 159 H HA -0.067 4.489 4.556 -0.000 0.000 0.289 159 H C 2.514 177.751 175.328 -0.151 0.000 1.033 159 H CA 1.429 57.398 56.048 -0.133 0.000 1.331 159 H CB 0.258 30.022 29.762 0.003 0.000 1.414 159 H HN 0.616 nan 8.280 nan 0.000 0.545 160 S N 0.620 116.294 115.700 -0.042 0.000 2.362 160 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 160 S C 2.130 176.547 174.600 -0.305 0.000 1.032 160 S CA 0.523 58.662 58.200 -0.102 0.000 0.973 160 S CB -0.582 62.587 63.200 -0.052 0.000 0.849 160 S HN 0.248 nan 8.310 nan 0.000 0.465 161 I N 1.251 121.644 120.570 -0.294 0.000 2.394 161 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 161 I C 1.901 177.740 176.117 -0.463 0.000 1.136 161 I CA 0.752 61.849 61.300 -0.338 0.000 1.425 161 I CB -0.204 37.707 38.000 -0.148 0.000 1.079 161 I HN 0.272 nan 8.210 nan 0.000 0.425 162 L N 0.076 120.891 121.223 -0.680 0.000 2.552 162 L HA -0.057 4.283 4.340 -0.000 0.000 0.227 162 L C 0.772 177.215 176.870 -0.711 0.000 1.146 162 L CA 1.225 55.392 54.840 -1.122 0.000 0.858 162 L CB -1.233 39.720 42.059 -1.843 0.000 0.969 162 L HN 0.459 nan 8.230 nan 0.000 0.451 163 H N -3.107 115.731 119.070 -0.387 0.000 3.109 163 H HA -0.205 4.351 4.556 -0.000 0.000 0.245 163 H C 1.363 176.699 175.328 0.014 0.000 1.187 163 H CA 0.698 56.679 56.048 -0.111 0.000 1.136 163 H CB -1.823 27.941 29.762 0.003 0.000 1.243 163 H HN 0.205 nan 8.280 nan 0.000 0.328 164 F N 0.950 120.891 119.950 -0.014 0.000 2.293 164 F HA -0.083 4.443 4.527 -0.001 0.000 0.300 164 F C 2.344 178.236 175.800 0.152 0.000 1.086 164 F CA 0.881 58.860 58.000 -0.034 0.000 1.375 164 F CB -0.119 38.636 39.000 -0.408 0.000 1.045 164 F HN 0.004 nan 8.300 nan 0.000 0.516 165 K N 0.878 121.461 120.400 0.304 0.000 1.969 165 K HA -0.189 4.131 4.320 -0.000 0.000 0.216 165 K C 1.652 178.412 176.600 0.266 0.000 1.048 165 K CA 1.935 58.384 56.287 0.270 0.000 0.948 165 K CB -1.000 31.602 32.500 0.171 0.000 0.726 165 K HN 0.171 nan 8.250 nan 0.000 0.442 166 D N 0.047 120.593 120.400 0.243 0.000 2.218 166 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 166 D C 1.652 178.103 176.300 0.251 0.000 1.007 166 D CA 1.255 55.383 54.000 0.215 0.000 0.879 166 D CB -0.309 40.637 40.800 0.243 0.000 0.918 166 D HN 0.200 nan 8.370 nan 0.000 0.449 167 F N 0.736 120.828 119.950 0.237 0.000 2.074 167 F HA -0.127 4.400 4.527 -0.000 0.000 0.293 167 F C 2.174 178.167 175.800 0.322 0.000 1.116 167 F CA 0.873 59.042 58.000 0.282 0.000 1.212 167 F CB -0.347 38.769 39.000 0.194 0.000 0.998 167 F HN -0.194 nan 8.300 nan 0.000 0.471 168 V N 0.917 121.095 119.914 0.441 0.000 2.688 168 V HA -0.319 3.801 4.120 -0.000 0.000 0.256 168 V C 1.854 178.055 176.094 0.178 0.000 1.084 168 V CA 2.116 64.624 62.300 0.346 0.000 1.103 168 V CB -1.193 30.831 31.823 0.335 0.000 0.688 168 V HN 0.476 nan 8.190 nan 0.000 0.480 169 N N 0.286 119.065 118.700 0.132 0.000 2.395 169 N HA 0.018 4.757 4.740 -0.000 0.000 0.175 169 N C 1.757 177.253 175.510 -0.023 0.000 1.029 169 N CA 0.951 54.032 53.050 0.052 0.000 0.897 169 N CB -0.200 38.323 38.487 0.061 0.000 0.991 169 N HN 0.328 nan 8.380 nan 0.000 0.441 170 A N -0.469 122.328 122.820 -0.038 0.000 2.093 170 A HA -0.035 4.285 4.320 -0.000 0.000 0.222 170 A C 0.681 178.164 177.584 -0.168 0.000 1.162 170 A CA 1.506 53.483 52.037 -0.100 0.000 0.655 170 A CB -0.545 18.439 19.000 -0.026 0.000 0.805 170 A HN 0.525 nan 8.150 nan 0.000 0.461 171 S N -3.590 111.956 115.700 -0.258 0.000 2.578 171 S HA 0.374 4.844 4.470 -0.000 0.000 0.272 171 S C 0.252 174.657 174.600 -0.324 0.000 1.145 171 S CA 0.186 58.167 58.200 -0.365 0.000 0.835 171 S CB 0.803 63.637 63.200 -0.609 0.000 1.104 171 S HN 0.857 nan 8.310 nan 0.000 0.458 172 S N 0.262 115.827 115.700 -0.225 0.000 2.607 172 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 172 S C 1.101 175.625 174.600 -0.126 0.000 0.969 172 S CA 0.382 58.505 58.200 -0.127 0.000 0.927 172 S CB -0.772 62.380 63.200 -0.080 0.000 0.772 172 S HN 0.866 nan 8.310 nan 0.000 0.533 173 K N 0.068 120.308 120.400 -0.267 0.000 2.458 173 K HA 0.228 4.547 4.320 -0.000 0.000 0.194 173 K C -0.163 176.466 176.600 0.048 0.000 1.024 173 K CA -0.138 56.053 56.287 -0.161 0.000 1.108 173 K CB -0.224 32.145 32.500 -0.217 0.000 0.846 173 K HN 0.521 nan 8.250 nan 0.000 0.518 174 Y N 1.347 121.659 120.300 0.020 0.000 2.730 174 Y HA 0.345 4.895 4.550 -0.000 0.000 0.325 174 Y C 0.019 175.977 175.900 0.095 0.000 1.132 174 Y CA -1.460 56.685 58.100 0.075 0.000 1.206 174 Y CB 1.755 40.231 38.460 0.026 0.000 1.390 174 Y HN 0.089 nan 8.280 nan 0.000 0.555 175 E N -1.434 118.969 120.200 0.338 0.000 2.401 175 E HA 0.163 4.513 4.350 -0.000 0.000 0.276 175 E C -0.533 176.191 176.600 0.206 0.000 1.184 175 E CA -0.709 55.826 56.400 0.226 0.000 0.902 175 E CB 0.571 30.366 29.700 0.159 0.000 1.356 175 E HN 0.532 nan 8.360 nan 0.000 0.420 176 I N 0.406 121.082 120.570 0.177 0.000 2.194 176 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 176 I C 2.556 178.737 176.117 0.108 0.000 1.093 176 I CA 2.413 63.813 61.300 0.168 0.000 1.355 176 I CB -0.407 37.696 38.000 0.172 0.000 1.046 176 I HN 0.794 nan 8.210 nan 0.000 0.413 177 T N -0.462 114.174 114.554 0.137 0.000 2.881 177 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 177 T C 1.774 176.536 174.700 0.103 0.000 1.068 177 T CA 2.107 64.293 62.100 0.143 0.000 1.131 177 T CB -0.252 68.690 68.868 0.123 0.000 0.871 177 T HN 0.356 nan 8.240 nan 0.000 0.479 178 T N 2.634 117.243 114.554 0.092 0.000 2.746 178 T HA -0.016 4.333 4.350 -0.000 0.000 0.267 178 T C 1.856 176.493 174.700 -0.104 0.000 1.039 178 T CA 1.173 63.307 62.100 0.057 0.000 1.142 178 T CB -0.227 68.735 68.868 0.157 0.000 0.866 178 T HN 0.303 nan 8.240 nan 0.000 0.444 179 I N 1.358 121.808 120.570 -0.200 0.000 2.151 179 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 179 I C 2.437 178.361 176.117 -0.322 0.000 1.080 179 I CA 1.740 62.762 61.300 -0.464 0.000 1.339 179 I CB -1.260 36.383 38.000 -0.596 0.000 1.039 179 I HN 0.373 nan 8.210 nan 0.000 0.409 180 H N 0.789 119.830 119.070 -0.048 0.000 2.389 180 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 180 H C 2.032 177.410 175.328 0.084 0.000 1.081 180 H CA 1.041 57.072 56.048 -0.028 0.000 1.345 180 H CB -0.308 29.257 29.762 -0.329 0.000 1.393 180 H HN 0.418 nan 8.280 nan 0.000 0.520 181 N N 0.769 119.588 118.700 0.199 0.000 2.142 181 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 181 N C 2.249 177.765 175.510 0.010 0.000 1.023 181 N CA 0.408 53.550 53.050 0.155 0.000 0.852 181 N CB -0.153 38.405 38.487 0.118 0.000 0.998 181 N HN 0.287 nan 8.380 nan 0.000 0.424 182 L N -0.274 120.884 121.223 -0.108 0.000 2.046 182 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 182 L C 2.091 178.832 176.870 -0.215 0.000 1.077 182 L CA 0.992 55.694 54.840 -0.229 0.000 0.747 182 L CB -0.420 41.363 42.059 -0.459 0.000 0.896 182 L HN 0.016 nan 8.230 nan 0.000 0.432 183 F N 0.130 119.962 119.950 -0.197 0.000 2.216 183 F HA -0.169 4.358 4.527 -0.001 0.000 0.300 183 F C 2.790 178.501 175.800 -0.149 0.000 1.085 183 F CA 1.255 59.147 58.000 -0.180 0.000 1.326 183 F CB -0.428 38.426 39.000 -0.244 0.000 1.027 183 F HN -0.026 nan 8.300 nan 0.000 0.497 184 R N 0.645 121.161 120.500 0.028 0.000 2.081 184 R HA -0.158 4.181 4.340 -0.000 0.000 0.235 184 R C 2.132 178.554 176.300 0.204 0.000 1.131 184 R CA 1.564 57.684 56.100 0.034 0.000 0.960 184 R CB -0.123 30.123 30.300 -0.090 0.000 0.856 184 R HN 0.187 nan 8.270 nan 0.000 0.436 185 K N 0.300 120.760 120.400 0.100 0.000 2.057 185 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 185 K C 2.094 178.765 176.600 0.118 0.000 1.049 185 K CA 1.208 57.554 56.287 0.099 0.000 0.931 185 K CB -0.272 32.238 32.500 0.017 0.000 0.714 185 K HN 0.094 nan 8.250 nan 0.000 0.440 186 L N 1.443 122.707 121.223 0.067 0.000 2.012 186 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 186 L C 2.052 178.971 176.870 0.080 0.000 1.073 186 L CA 1.981 56.844 54.840 0.038 0.000 0.748 186 L CB -0.878 41.184 42.059 0.005 0.000 0.891 186 L HN 0.113 nan 8.230 nan 0.000 0.431 187 T N -1.169 113.535 114.554 0.250 0.000 2.720 187 T HA -0.248 4.101 4.350 -0.000 0.000 0.268 187 T C 1.861 176.705 174.700 0.239 0.000 1.037 187 T CA 1.650 63.990 62.100 0.399 0.000 1.144 187 T CB -0.489 68.739 68.868 0.600 0.000 0.864 187 T HN 0.551 nan 8.240 nan 0.000 0.444 188 H N 1.320 120.459 119.070 0.115 0.000 2.357 188 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 188 H C 2.584 177.867 175.328 -0.074 0.000 1.082 188 H CA 1.764 57.750 56.048 -0.104 0.000 1.342 188 H CB -0.036 29.705 29.762 -0.034 0.000 1.389 188 H HN 0.235 nan 8.280 nan 0.000 0.511 189 R N 0.443 120.972 120.500 0.048 0.000 2.081 189 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 189 R C 2.653 178.864 176.300 -0.149 0.000 1.131 189 R CA 1.426 57.513 56.100 -0.021 0.000 0.960 189 R CB -0.356 29.961 30.300 0.028 0.000 0.856 189 R HN 0.333 nan 8.270 nan 0.000 0.436 190 L N -0.817 120.236 121.223 -0.284 0.000 2.068 190 L HA 0.025 4.365 4.340 -0.000 0.000 0.204 190 L C 1.178 177.720 176.870 -0.548 0.000 1.076 190 L CA 0.789 55.314 54.840 -0.526 0.000 0.753 190 L CB -0.150 41.292 42.059 -1.029 0.000 0.910 190 L HN 0.166 nan 8.230 nan 0.000 0.439 191 F N 0.301 120.239 119.950 -0.020 0.000 2.645 191 F HA 0.165 4.692 4.527 -0.001 0.000 0.300 191 F C 1.168 176.882 175.800 -0.142 0.000 1.115 191 F CA -0.647 57.329 58.000 -0.040 0.000 1.355 191 F CB -0.535 38.458 39.000 -0.013 0.000 1.026 191 F HN 0.062 nan 8.300 nan 0.000 0.536 192 R N -0.188 120.224 120.500 -0.145 0.000 2.598 192 R HA 0.505 4.844 4.340 -0.000 0.000 0.279 192 R C 0.210 176.425 176.300 -0.142 0.000 0.984 192 R CA -1.023 54.934 56.100 -0.239 0.000 0.999 192 R CB 0.901 30.892 30.300 -0.514 0.000 1.114 192 R HN 0.047 nan 8.270 nan 0.000 0.493 193 R N 1.923 122.356 120.500 -0.112 0.000 2.500 193 R HA -0.086 4.254 4.340 -0.000 0.000 0.281 193 R C -0.853 175.369 176.300 -0.131 0.000 0.953 193 R CA 0.852 56.895 56.100 -0.096 0.000 1.108 193 R CB 0.187 30.447 30.300 -0.066 0.000 0.901 193 R HN 0.701 nan 8.270 nan 0.000 0.410 194 N N 2.868 121.441 118.700 -0.213 0.000 2.380 194 N HA 0.216 4.956 4.740 -0.000 0.000 0.290 194 N C -1.357 173.969 175.510 -0.306 0.000 1.236 194 N CA -0.585 52.286 53.050 -0.298 0.000 0.780 194 N CB 1.186 39.325 38.487 -0.580 0.000 1.438 194 N HN 0.357 nan 8.380 nan 0.000 0.491 195 F N 0.633 120.401 119.950 -0.303 0.000 2.427 195 F HA 0.447 4.974 4.527 -0.001 0.000 0.352 195 F C 1.313 176.993 175.800 -0.199 0.000 1.100 195 F CA 0.595 58.480 58.000 -0.191 0.000 1.191 195 F CB 0.331 39.285 39.000 -0.077 0.000 1.128 195 F HN 0.756 nan 8.300 nan 0.000 0.533 196 G N 4.245 112.354 108.800 -1.151 0.000 2.284 196 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.247 196 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.247 196 G C -0.415 174.317 174.900 -0.281 0.000 1.012 196 G CA 0.425 45.008 45.100 -0.861 0.000 0.618 196 G HN 1.415 nan 8.290 nan 0.000 0.521 197 Y N -2.087 118.073 120.300 -0.232 0.000 2.725 197 Y HA 0.752 5.301 4.550 -0.001 0.000 0.333 197 Y C -0.489 175.361 175.900 -0.082 0.000 1.242 197 Y CA -0.827 57.173 58.100 -0.167 0.000 1.059 197 Y CB 0.624 39.045 38.460 -0.065 0.000 1.306 197 Y HN 0.154 nan 8.280 nan 0.000 0.454 198 T N 3.216 117.850 114.554 0.133 0.000 2.786 198 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 198 T C -1.208 173.712 174.700 0.366 0.000 0.992 198 T CA -0.454 61.744 62.100 0.163 0.000 0.954 198 T CB 0.656 69.613 68.868 0.149 0.000 0.934 198 T HN 0.629 nan 8.240 nan 0.000 0.440 199 L N 4.553 126.039 121.223 0.438 0.000 2.342 199 L HA 0.586 4.926 4.340 -0.000 0.000 0.276 199 L C -0.305 176.911 176.870 0.577 0.000 0.997 199 L CA -0.646 54.513 54.840 0.531 0.000 0.838 199 L CB 0.892 43.237 42.059 0.476 0.000 1.224 199 L HN 0.427 nan 8.230 nan 0.000 0.416 200 R N 2.234 123.062 120.500 0.546 0.000 2.750 200 R HA 0.526 4.866 4.340 -0.000 0.000 0.281 200 R C -1.033 175.296 176.300 0.049 0.000 0.972 200 R CA -0.690 55.608 56.100 0.332 0.000 0.912 200 R CB 2.532 32.985 30.300 0.254 0.000 1.187 200 R HN 0.473 nan 8.270 nan 0.000 0.464 201 S N 1.147 116.585 115.700 -0.437 0.000 2.500 201 S HA 0.478 4.947 4.470 -0.000 0.000 0.301 201 S C -0.855 173.575 174.600 -0.282 0.000 1.092 201 S CA -0.594 57.231 58.200 -0.624 0.000 1.030 201 S CB 1.488 63.706 63.200 -1.637 0.000 1.031 201 S HN 0.283 nan 8.310 nan 0.000 0.483 202 V N 5.049 124.878 119.914 -0.142 0.000 2.326 202 V HA 0.492 4.612 4.120 -0.000 0.000 0.281 202 V C -0.401 175.663 176.094 -0.050 0.000 1.015 202 V CA -0.725 61.544 62.300 -0.051 0.000 0.823 202 V CB 0.903 32.730 31.823 0.006 0.000 1.009 202 V HN 0.899 nan 8.190 nan 0.000 0.436 203 N N 3.454 122.117 118.700 -0.061 0.000 2.750 203 N HA 0.330 5.070 4.740 -0.000 0.000 0.253 203 N C -1.224 174.217 175.510 -0.115 0.000 1.408 203 N CA -0.274 52.729 53.050 -0.078 0.000 0.780 203 N CB 0.676 39.127 38.487 -0.059 0.000 1.191 203 N HN 0.593 nan 8.380 nan 0.000 0.511 204 D N 0.569 120.871 120.400 -0.164 0.000 2.350 204 D HA 0.335 4.975 4.640 -0.000 0.000 0.238 204 D C -0.905 175.145 176.300 -0.417 0.000 0.989 204 D CA -0.504 53.312 54.000 -0.306 0.000 0.921 204 D CB 2.380 42.929 40.800 -0.418 0.000 1.297 204 D HN 0.181 nan 8.370 nan 0.000 0.490 205 L N 1.782 122.758 121.223 -0.412 0.000 2.333 205 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 205 L C -1.737 174.945 176.870 -0.314 0.000 1.004 205 L CA -0.568 54.117 54.840 -0.258 0.000 0.820 205 L CB 0.829 42.863 42.059 -0.042 0.000 1.247 205 L HN 0.205 nan 8.230 nan 0.000 0.416 206 Y N 5.759 126.163 120.300 0.174 0.000 2.335 206 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 206 Y C -0.183 175.859 175.900 0.237 0.000 0.977 206 Y CA -0.751 57.474 58.100 0.209 0.000 1.114 206 Y CB 1.418 40.100 38.460 0.371 0.000 1.182 206 Y HN 0.387 nan 8.280 nan 0.000 0.463 207 I N 3.209 123.940 120.570 0.268 0.000 2.466 207 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 207 I C -0.443 175.799 176.117 0.209 0.000 1.026 207 I CA -1.335 60.104 61.300 0.231 0.000 1.078 207 I CB 1.592 39.678 38.000 0.143 0.000 1.249 207 I HN 0.376 nan 8.210 nan 0.000 0.429 208 Q N 5.001 125.010 119.800 0.347 0.000 2.304 208 Q HA -0.075 4.265 4.340 -0.000 0.000 0.315 208 Q C 1.176 177.294 176.000 0.198 0.000 1.075 208 Q CA 0.477 56.454 55.803 0.289 0.000 0.988 208 Q CB 0.788 29.810 28.738 0.473 0.000 1.146 208 Q HN 0.679 nan 8.270 nan 0.000 0.383 209 K N 1.815 122.225 120.400 0.017 0.000 2.360 209 K HA -0.229 4.091 4.320 -0.000 0.000 0.201 209 K C 0.955 177.529 176.600 -0.044 0.000 1.046 209 K CA 1.271 57.547 56.287 -0.019 0.000 0.940 209 K CB 0.158 32.615 32.500 -0.071 0.000 0.748 209 K HN 0.299 nan 8.250 nan 0.000 0.465 210 Q N 0.556 120.284 119.800 -0.120 0.000 2.167 210 Q HA 0.057 4.396 4.340 -0.000 0.000 0.202 210 Q C -0.209 175.535 176.000 -0.425 0.000 0.970 210 Q CA 1.021 56.616 55.803 -0.347 0.000 0.855 210 Q CB -0.059 28.326 28.738 -0.589 0.000 0.911 210 Q HN 0.363 nan 8.270 nan 0.000 0.438 211 F N 2.206 122.158 119.950 0.003 0.000 2.385 211 F HA 0.352 4.879 4.527 -0.001 0.000 0.360 211 F C -1.844 173.957 175.800 0.001 0.000 1.122 211 F CA -3.095 54.907 58.000 0.002 0.000 1.090 211 F CB 0.687 39.691 39.000 0.006 0.000 1.150 211 F HN -0.089 nan 8.300 nan 0.000 0.472 212 P HA 0.203 nan 4.420 nan 0.000 0.272 212 P C -0.502 176.856 177.300 0.097 0.000 1.230 212 P CA -0.053 63.099 63.100 0.087 0.000 0.788 212 P CB 1.595 33.325 31.700 0.051 0.000 0.949 213 I N 2.188 122.810 120.570 0.087 0.000 2.355 213 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 213 I C 0.691 176.871 176.117 0.104 0.000 0.999 213 I CA -1.063 60.300 61.300 0.104 0.000 1.163 213 I CB 0.981 39.064 38.000 0.139 0.000 1.316 213 I HN 0.133 nan 8.210 nan 0.000 0.454 214 L N 5.923 127.204 121.223 0.097 0.000 2.578 214 L HA -0.085 4.254 4.340 -0.000 0.000 0.279 214 L C 1.428 178.373 176.870 0.126 0.000 1.227 214 L CA -0.097 54.800 54.840 0.093 0.000 0.900 214 L CB 0.244 42.348 42.059 0.076 0.000 1.144 214 L HN 0.649 nan 8.230 nan 0.000 0.496 215 L N 2.641 123.912 121.223 0.080 0.000 2.079 215 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 215 L C 2.044 178.950 176.870 0.061 0.000 1.081 215 L CA 1.807 56.684 54.840 0.061 0.000 0.752 215 L CB -0.551 41.530 42.059 0.037 0.000 0.896 215 L HN 0.775 nan 8.230 nan 0.000 0.433 216 D N -1.074 119.371 120.400 0.074 0.000 2.123 216 D HA -0.311 4.329 4.640 -0.000 0.000 0.196 216 D C 2.117 178.472 176.300 0.092 0.000 0.992 216 D CA 1.558 55.600 54.000 0.070 0.000 0.833 216 D CB -0.270 40.571 40.800 0.069 0.000 0.954 216 D HN 0.445 nan 8.370 nan 0.000 0.455 217 F N 0.847 120.789 119.950 -0.013 0.000 2.146 217 F HA -0.052 4.475 4.527 -0.001 0.000 0.298 217 F C 2.351 178.142 175.800 -0.015 0.000 1.096 217 F CA 1.310 59.296 58.000 -0.023 0.000 1.275 217 F CB -0.043 38.939 39.000 -0.030 0.000 1.008 217 F HN -0.161 nan 8.300 nan 0.000 0.480 218 K N -0.165 120.201 120.400 -0.056 0.000 2.103 218 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 218 K C 2.053 178.558 176.600 -0.158 0.000 1.048 218 K CA 2.029 58.235 56.287 -0.134 0.000 0.930 218 K CB -0.328 32.175 32.500 0.005 0.000 0.716 218 K HN 0.494 nan 8.250 nan 0.000 0.444 219 T N -1.863 112.635 114.554 -0.093 0.000 2.937 219 T HA 0.009 4.358 4.350 -0.000 0.000 0.260 219 T C 1.670 176.321 174.700 -0.080 0.000 1.051 219 T CA 0.680 62.736 62.100 -0.073 0.000 1.141 219 T CB -0.050 68.798 68.868 -0.033 0.000 0.879 219 T HN 0.141 nan 8.240 nan 0.000 0.459 220 K N 0.734 121.092 120.400 -0.069 0.000 2.148 220 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 220 K C 2.315 178.929 176.600 0.023 0.000 1.050 220 K CA 0.927 57.241 56.287 0.045 0.000 0.942 220 K CB -0.395 32.113 32.500 0.014 0.000 0.724 220 K HN 0.199 nan 8.250 nan 0.000 0.446 221 V N 1.406 121.179 119.914 -0.235 0.000 2.295 221 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 221 V C 2.411 178.469 176.094 -0.061 0.000 1.049 221 V CA 1.850 64.013 62.300 -0.227 0.000 1.024 221 V CB -0.435 31.053 31.823 -0.558 0.000 0.648 221 V HN 0.318 nan 8.190 nan 0.000 0.447 222 R N 0.004 120.433 120.500 -0.118 0.000 2.115 222 R HA -0.189 4.151 4.340 -0.000 0.000 0.230 222 R C 2.239 178.415 176.300 -0.207 0.000 1.111 222 R CA 1.905 57.950 56.100 -0.093 0.000 0.976 222 R CB -0.183 30.074 30.300 -0.071 0.000 0.870 222 R HN 0.689 nan 8.270 nan 0.000 0.445 223 E N -0.762 119.304 120.200 -0.223 0.000 2.028 223 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 223 E C 1.075 177.248 176.600 -0.712 0.000 0.984 223 E CA 1.123 57.264 56.400 -0.432 0.000 0.800 223 E CB -0.035 29.449 29.700 -0.359 0.000 0.758 223 E HN 0.469 nan 8.360 nan 0.000 0.448 224 Y N -1.955 118.110 120.300 -0.392 0.000 2.510 224 Y HA 0.053 4.603 4.550 -0.000 0.000 0.273 224 Y C 0.811 176.241 175.900 -0.784 0.000 1.119 224 Y CA 0.459 58.245 58.100 -0.525 0.000 1.286 224 Y CB 0.412 38.643 38.460 -0.383 0.000 1.061 224 Y HN 0.140 nan 8.280 nan 0.000 0.542 225 Y N -3.453 116.764 120.300 -0.140 0.000 2.527 225 Y HA 0.223 4.772 4.550 -0.001 0.000 0.247 225 Y C 0.042 176.027 175.900 0.142 0.000 1.138 225 Y CA -1.035 57.078 58.100 0.021 0.000 1.228 225 Y CB 0.028 38.480 38.460 -0.013 0.000 1.252 225 Y HN -0.050 nan 8.280 nan 0.000 0.531 226 F N -1.045 118.970 119.950 0.109 0.000 3.048 226 F HA -0.345 4.182 4.527 -0.000 0.000 0.287 226 F C 1.108 176.939 175.800 0.052 0.000 0.796 226 F CA -0.051 57.989 58.000 0.068 0.000 1.111 226 F CB -1.716 37.336 39.000 0.086 0.000 1.320 226 F HN 0.085 nan 8.300 nan 0.000 0.430 227 A N -0.599 122.320 122.820 0.166 0.000 2.301 227 A HA 0.762 5.082 4.320 -0.000 0.000 0.287 227 A C 0.379 177.960 177.584 -0.005 0.000 1.274 227 A CA -0.227 51.849 52.037 0.067 0.000 0.865 227 A CB 0.759 19.769 19.000 0.017 0.000 1.324 227 A HN 0.160 nan 8.150 nan 0.000 0.508 228 E N -1.200 118.965 120.200 -0.058 0.000 2.304 228 E HA 0.490 4.840 4.350 -0.000 0.000 0.277 228 E C -1.416 175.113 176.600 -0.118 0.000 0.898 228 E CA -0.457 55.897 56.400 -0.076 0.000 0.764 228 E CB 1.998 31.676 29.700 -0.037 0.000 1.216 228 E HN 0.741 nan 8.360 nan 0.000 0.419 229 A N 3.952 126.712 122.820 -0.100 0.000 2.366 229 A HA 0.358 4.678 4.320 -0.000 0.000 0.322 229 A C -0.022 177.565 177.584 0.005 0.000 1.397 229 A CA -0.399 51.617 52.037 -0.035 0.000 0.984 229 A CB 0.200 19.234 19.000 0.056 0.000 1.149 229 A HN 0.449 nan 8.150 nan 0.000 0.540 230 Q N 1.443 121.243 119.800 -0.000 0.000 2.214 230 Q HA 0.499 4.839 4.340 -0.000 0.000 0.251 230 Q C -0.325 175.735 176.000 0.101 0.000 0.936 230 Q CA -0.583 55.269 55.803 0.080 0.000 0.894 230 Q CB 2.532 31.385 28.738 0.191 0.000 1.252 230 Q HN 0.820 nan 8.270 nan 0.000 0.448 231 I N 0.863 121.462 120.570 0.049 0.000 2.519 231 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 231 I C -0.891 175.126 176.117 -0.166 0.000 1.047 231 I CA 0.009 61.299 61.300 -0.016 0.000 1.381 231 I CB 0.571 38.558 38.000 -0.021 0.000 1.417 231 I HN 0.762 nan 8.210 nan 0.000 0.540 232 A N 5.558 128.164 122.820 -0.357 0.000 2.530 232 A HA 0.586 4.906 4.320 -0.000 0.000 0.288 232 A C -1.419 175.622 177.584 -0.906 0.000 1.172 232 A CA -0.495 50.909 52.037 -1.055 0.000 0.733 232 A CB 1.626 19.723 19.000 -1.504 0.000 1.320 232 A HN 0.672 nan 8.150 nan 0.000 0.419 233 D N -0.015 119.600 120.400 -1.308 0.000 2.411 233 D HA 0.296 4.936 4.640 -0.000 0.000 0.239 233 D C -0.624 175.442 176.300 -0.389 0.000 1.307 233 D CA -0.245 53.421 54.000 -0.555 0.000 0.930 233 D CB 0.071 40.705 40.800 -0.277 0.000 1.395 233 D HN 0.265 nan 8.370 nan 0.000 0.536 234 F N 0.905 120.817 119.950 -0.063 0.000 2.664 234 F HA -0.088 4.439 4.527 -0.001 0.000 0.297 234 F C 2.445 178.307 175.800 0.103 0.000 1.164 234 F CA 0.716 58.789 58.000 0.121 0.000 1.472 234 F CB -0.041 39.018 39.000 0.098 0.000 1.108 234 F HN 0.240 nan 8.300 nan 0.000 0.596 235 S N -2.433 113.375 115.700 0.180 0.000 2.524 235 S HA 0.032 4.501 4.470 -0.000 0.000 0.215 235 S C 0.322 174.976 174.600 0.089 0.000 0.986 235 S CA -0.339 57.937 58.200 0.126 0.000 0.911 235 S CB -0.118 63.136 63.200 0.091 0.000 0.805 235 S HN 0.188 nan 8.310 nan 0.000 0.501 236 D N 3.242 123.694 120.400 0.086 0.000 2.412 236 D HA 0.340 4.980 4.640 -0.000 0.000 0.224 236 D C -1.470 174.884 176.300 0.091 0.000 1.093 236 D CA -2.491 51.552 54.000 0.072 0.000 0.850 236 D CB 1.718 42.548 40.800 0.051 0.000 1.046 236 D HN 0.002 nan 8.370 nan 0.000 0.507 237 P HA -0.170 nan 4.420 nan 0.000 0.222 237 P C 0.913 178.216 177.300 0.006 0.000 1.142 237 P CA 0.663 63.780 63.100 0.029 0.000 0.788 237 P CB 0.284 31.995 31.700 0.019 0.000 0.767 238 A N -0.483 122.352 122.820 0.025 0.000 1.929 238 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 238 A C 2.037 179.623 177.584 0.003 0.000 1.176 238 A CA 0.976 53.020 52.037 0.012 0.000 0.628 238 A CB -1.576 17.439 19.000 0.026 0.000 0.816 238 A HN 0.178 nan 8.150 nan 0.000 0.444 239 F N 0.933 120.825 119.950 -0.096 0.000 2.128 239 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 239 F C 1.883 177.585 175.800 -0.163 0.000 1.100 239 F CA 1.044 58.952 58.000 -0.153 0.000 1.260 239 F CB -0.145 38.721 39.000 -0.224 0.000 1.009 239 F HN 0.111 nan 8.300 nan 0.000 0.476 240 I N -0.016 120.356 120.570 -0.330 0.000 2.163 240 I HA -0.296 3.873 4.170 -0.000 0.000 0.243 240 I C 2.757 178.679 176.117 -0.325 0.000 1.085 240 I CA 1.746 62.824 61.300 -0.370 0.000 1.347 240 I CB -1.903 36.038 38.000 -0.098 0.000 1.044 240 I HN 0.280 nan 8.210 nan 0.000 0.408 241 S N 0.459 116.044 115.700 -0.193 0.000 2.356 241 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 241 S C 2.156 176.664 174.600 -0.153 0.000 1.032 241 S CA 1.928 60.047 58.200 -0.135 0.000 1.005 241 S CB -0.178 62.977 63.200 -0.077 0.000 0.867 241 S HN 0.442 nan 8.310 nan 0.000 0.449 242 K N -0.161 120.130 120.400 -0.182 0.000 2.032 242 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 242 K C 2.010 178.507 176.600 -0.170 0.000 1.048 242 K CA 1.934 58.133 56.287 -0.147 0.000 0.927 242 K CB -0.621 31.804 32.500 -0.125 0.000 0.712 242 K HN 0.386 nan 8.250 nan 0.000 0.441 243 T N 1.557 115.898 114.554 -0.356 0.000 2.708 243 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 243 T C 1.635 176.256 174.700 -0.131 0.000 1.037 243 T CA 1.408 63.325 62.100 -0.304 0.000 1.146 243 T CB -0.401 68.058 68.868 -0.681 0.000 0.865 243 T HN 0.310 nan 8.240 nan 0.000 0.435 244 N N 1.725 120.323 118.700 -0.169 0.000 2.061 244 N HA -0.093 4.647 4.740 -0.000 0.000 0.193 244 N C 1.804 177.281 175.510 -0.055 0.000 1.030 244 N CA 1.003 53.997 53.050 -0.092 0.000 0.856 244 N CB -0.552 37.880 38.487 -0.091 0.000 1.023 244 N HN 0.354 nan 8.380 nan 0.000 0.424 245 N N 0.376 119.047 118.700 -0.049 0.000 2.166 245 N HA -0.162 4.577 4.740 -0.000 0.000 0.186 245 N C 1.670 177.180 175.510 0.000 0.000 1.019 245 N CA 0.792 53.826 53.050 -0.028 0.000 0.856 245 N CB -0.513 37.960 38.487 -0.024 0.000 0.993 245 N HN 0.480 nan 8.380 nan 0.000 0.426 246 H N 1.531 120.559 119.070 -0.069 0.000 2.293 246 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 246 H C 1.908 177.208 175.328 -0.046 0.000 1.082 246 H CA 1.439 57.458 56.048 -0.048 0.000 1.308 246 H CB -0.207 29.537 29.762 -0.031 0.000 1.375 246 H HN 0.015 nan 8.280 nan 0.000 0.495 247 I N 0.378 120.889 120.570 -0.098 0.000 2.286 247 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 247 I C 2.639 178.662 176.117 -0.156 0.000 1.115 247 I CA 1.433 62.644 61.300 -0.148 0.000 1.392 247 I CB -1.169 36.812 38.000 -0.031 0.000 1.065 247 I HN 0.480 nan 8.210 nan 0.000 0.418 248 M N 0.471 120.003 119.600 -0.113 0.000 2.175 248 M HA -0.239 4.241 4.480 -0.000 0.000 0.264 248 M C 2.325 178.535 176.300 -0.150 0.000 1.063 248 M CA 1.707 56.941 55.300 -0.109 0.000 1.119 248 M CB -0.022 32.533 32.600 -0.074 0.000 1.377 248 M HN 0.105 nan 8.290 nan 0.000 0.415 249 K N 0.433 120.738 120.400 -0.158 0.000 2.007 249 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 249 K C 1.970 178.428 176.600 -0.237 0.000 1.047 249 K CA 1.287 57.475 56.287 -0.164 0.000 0.937 249 K CB -0.399 32.028 32.500 -0.121 0.000 0.718 249 K HN 0.427 nan 8.250 nan 0.000 0.438 250 L N 1.503 122.544 121.223 -0.304 0.000 2.081 250 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 250 L C 1.679 178.318 176.870 -0.383 0.000 1.080 250 L CA 2.131 56.778 54.840 -0.321 0.000 0.754 250 L CB -0.377 41.446 42.059 -0.393 0.000 0.893 250 L HN 0.428 nan 8.230 nan 0.000 0.433 251 T N -4.011 110.300 114.554 -0.406 0.000 3.244 251 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 251 T C 0.598 174.843 174.700 -0.758 0.000 1.024 251 T CA -0.425 61.273 62.100 -0.670 0.000 0.920 251 T CB -0.261 68.464 68.868 -0.238 0.000 1.042 251 T HN 0.343 nan 8.240 nan 0.000 0.572 252 K N 0.935 121.006 120.400 -0.548 0.000 3.156 252 K HA -0.212 4.108 4.320 -0.000 0.000 0.266 252 K C 1.200 177.684 176.600 -0.193 0.000 0.966 252 K CA 0.403 56.492 56.287 -0.330 0.000 0.719 252 K CB -1.938 30.375 32.500 -0.312 0.000 1.333 252 K HN 0.916 nan 8.250 nan 0.000 0.468 253 G N -0.429 108.274 108.800 -0.163 0.000 2.184 253 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.264 253 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.264 253 G C 0.643 175.507 174.900 -0.061 0.000 0.975 253 G CA 0.486 45.530 45.100 -0.093 0.000 0.642 253 G HN 0.320 nan 8.290 nan 0.000 0.536 254 L N 0.401 121.589 121.223 -0.059 0.000 2.005 254 L HA 0.323 4.662 4.340 -0.000 0.000 0.207 254 L C 1.337 178.218 176.870 0.018 0.000 1.072 254 L CA 1.523 56.374 54.840 0.018 0.000 0.744 254 L CB -0.074 42.062 42.059 0.128 0.000 0.895 254 L HN 0.269 nan 8.230 nan 0.000 0.433 255 I N 0.860 121.434 120.570 0.006 0.000 2.306 255 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 255 I C 0.810 176.917 176.117 -0.016 0.000 1.036 255 I CA 0.166 61.473 61.300 0.012 0.000 1.221 255 I CB 0.790 38.809 38.000 0.030 0.000 1.385 255 I HN 0.289 nan 8.210 nan 0.000 0.472 256 K N 2.963 123.355 120.400 -0.013 0.000 2.354 256 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 256 K C -0.042 176.545 176.600 -0.021 0.000 1.038 256 K CA 0.256 56.529 56.287 -0.023 0.000 1.052 256 K CB 0.539 33.026 32.500 -0.022 0.000 0.861 256 K HN 0.570 nan 8.250 nan 0.000 0.535 257 D N -0.167 120.226 120.400 -0.011 0.000 2.804 257 D HA 0.192 4.832 4.640 -0.000 0.000 0.308 257 D C 0.973 177.272 176.300 -0.002 0.000 1.371 257 D CA -0.306 53.688 54.000 -0.010 0.000 0.823 257 D CB 0.346 41.144 40.800 -0.003 0.000 1.126 257 D HN -0.056 nan 8.370 nan 0.000 0.467 258 A N 0.778 123.596 122.820 -0.004 0.000 1.881 258 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 258 A C 1.676 179.272 177.584 0.021 0.000 1.215 258 A CA 1.234 53.280 52.037 0.016 0.000 0.648 258 A CB -0.603 18.406 19.000 0.015 0.000 0.832 258 A HN 0.434 nan 8.150 nan 0.000 0.455 259 L N -0.202 121.009 121.223 -0.020 0.000 2.984 259 L HA 0.196 4.536 4.340 -0.000 0.000 0.246 259 L C -0.179 176.700 176.870 0.015 0.000 1.268 259 L CA -0.526 54.314 54.840 0.000 0.000 1.054 259 L CB -0.080 41.926 42.059 -0.087 0.000 1.393 259 L HN 0.274 nan 8.230 nan 0.000 0.532 260 E N 0.800 121.007 120.200 0.011 0.000 2.349 260 E HA 0.133 4.483 4.350 -0.000 0.000 0.262 260 E C 0.295 176.914 176.600 0.030 0.000 1.088 260 E CA -0.285 56.124 56.400 0.015 0.000 0.899 260 E CB 0.576 30.279 29.700 0.004 0.000 1.044 260 E HN 0.125 nan 8.360 nan 0.000 0.420 261 N N 0.697 119.415 118.700 0.030 0.000 2.716 261 N HA -0.232 4.507 4.740 -0.000 0.000 0.250 261 N C -0.710 174.822 175.510 0.038 0.000 1.033 261 N CA 0.790 53.858 53.050 0.031 0.000 0.727 261 N CB -1.129 37.371 38.487 0.022 0.000 0.950 261 N HN 0.411 nan 8.380 nan 0.000 0.541 262 I N 0.535 121.138 120.570 0.055 0.000 2.378 262 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 262 I C 0.516 176.661 176.117 0.046 0.000 0.992 262 I CA -0.884 60.448 61.300 0.053 0.000 1.154 262 I CB 1.577 39.636 38.000 0.098 0.000 1.315 262 I HN -0.030 nan 8.210 nan 0.000 0.448 263 D N 9.441 129.844 120.400 0.005 0.000 2.581 263 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 263 D C -1.330 174.978 176.300 0.013 0.000 1.145 263 D CA -0.714 53.287 54.000 0.002 0.000 0.866 263 D CB 0.974 41.760 40.800 -0.025 0.000 1.151 263 D HN 0.276 nan 8.370 nan 0.000 0.500 264 P HA -0.112 nan 4.420 nan 0.000 0.228 264 P C 0.433 177.803 177.300 0.117 0.000 1.151 264 P CA 0.592 63.774 63.100 0.136 0.000 0.770 264 P CB 0.166 31.934 31.700 0.114 0.000 0.786 265 A N -0.565 122.282 122.820 0.046 0.000 2.278 265 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 265 A C 0.899 178.477 177.584 -0.009 0.000 1.213 265 A CA 0.141 52.203 52.037 0.042 0.000 0.840 265 A CB -1.053 17.964 19.000 0.029 0.000 0.866 265 A HN 0.103 nan 8.150 nan 0.000 0.489 266 T N 0.687 115.156 114.554 -0.142 0.000 2.940 266 T HA 0.110 4.460 4.350 -0.000 0.000 0.309 266 T C 1.010 175.577 174.700 -0.221 0.000 1.056 266 T CA 0.471 62.352 62.100 -0.365 0.000 1.137 266 T CB 0.998 69.308 68.868 -0.931 0.000 0.976 266 T HN 0.549 nan 8.240 nan 0.000 0.547 267 Q N 1.373 121.096 119.800 -0.128 0.000 2.462 267 Q HA 0.357 4.697 4.340 -0.000 0.000 0.224 267 Q C 0.393 176.416 176.000 0.038 0.000 0.911 267 Q CA 0.316 56.138 55.803 0.030 0.000 0.925 267 Q CB 0.626 29.291 28.738 -0.121 0.000 1.063 267 Q HN 0.605 nan 8.270 nan 0.000 0.572 268 M N 1.287 120.854 119.600 -0.054 0.000 2.277 268 M HA 0.435 4.915 4.480 -0.000 0.000 0.282 268 M C -1.953 174.366 176.300 0.031 0.000 1.074 268 M CA -0.476 54.845 55.300 0.034 0.000 0.954 268 M CB 1.922 34.491 32.600 -0.052 0.000 1.672 268 M HN 0.148 nan 8.290 nan 0.000 0.471 269 M N 3.907 123.598 119.600 0.152 0.000 2.575 269 M HA 0.694 5.173 4.480 -0.000 0.000 0.284 269 M C -2.048 174.335 176.300 0.137 0.000 1.253 269 M CA -0.736 54.643 55.300 0.132 0.000 0.861 269 M CB 2.355 35.030 32.600 0.125 0.000 1.733 269 M HN 0.618 nan 8.290 nan 0.000 0.462 270 I N 2.467 123.044 120.570 0.011 0.000 2.433 270 I HA 0.503 4.672 4.170 -0.000 0.000 0.292 270 I C -1.577 174.466 176.117 -0.123 0.000 1.001 270 I CA -1.009 60.185 61.300 -0.177 0.000 1.119 270 I CB 2.188 39.861 38.000 -0.545 0.000 1.289 270 I HN 0.662 nan 8.210 nan 0.000 0.438 271 L N 7.921 129.117 121.223 -0.045 0.000 2.319 271 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 271 L C -0.826 176.038 176.870 -0.010 0.000 1.005 271 L CA 0.047 54.930 54.840 0.071 0.000 0.828 271 L CB 1.084 43.307 42.059 0.274 0.000 1.227 271 L HN 0.550 nan 8.230 nan 0.000 0.415 272 N N 4.318 123.040 118.700 0.038 0.000 2.314 272 N HA 0.636 5.375 4.740 -0.000 0.000 0.294 272 N C -1.920 173.616 175.510 0.045 0.000 1.029 272 N CA -0.441 52.662 53.050 0.088 0.000 0.845 272 N CB 1.569 40.237 38.487 0.301 0.000 1.321 272 N HN 0.716 nan 8.380 nan 0.000 0.481 273 C N 5.804 125.118 119.300 0.023 0.000 2.989 273 C HA 0.468 4.927 4.460 -0.000 0.000 0.397 273 C C -1.847 173.187 174.990 0.073 0.000 1.022 273 C CA -0.649 58.374 59.018 0.009 0.000 1.232 273 C CB 0.139 27.903 27.740 0.040 0.000 1.638 273 C HN 0.576 nan 8.230 nan 0.000 0.534 274 I N 5.774 126.440 120.570 0.160 0.000 2.378 274 I HA 0.320 4.489 4.170 -0.000 0.000 0.291 274 I C -0.494 175.905 176.117 0.470 0.000 0.992 274 I CA -0.395 61.060 61.300 0.259 0.000 1.154 274 I CB 1.235 39.343 38.000 0.180 0.000 1.315 274 I HN 0.789 nan 8.210 nan 0.000 0.448 275 Y N 7.817 128.302 120.300 0.307 0.000 2.328 275 Y HA 0.538 5.088 4.550 -0.001 0.000 0.337 275 Y C -1.425 174.737 175.900 0.437 0.000 1.008 275 Y CA -0.905 57.377 58.100 0.303 0.000 1.129 275 Y CB 1.219 39.768 38.460 0.147 0.000 1.185 275 Y HN 0.406 nan 8.280 nan 0.000 0.476 276 F N 7.253 126.878 119.950 -0.541 0.000 2.529 276 F HA 0.564 5.090 4.527 -0.000 0.000 0.320 276 F C -1.564 173.782 175.800 -0.758 0.000 1.118 276 F CA -1.090 56.642 58.000 -0.447 0.000 0.915 276 F CB 1.351 40.301 39.000 -0.084 0.000 1.161 276 F HN 0.513 nan 8.300 nan 0.000 0.445 277 K N 4.734 124.399 120.400 -1.225 0.000 2.541 277 K HA 0.749 5.069 4.320 -0.000 0.000 0.250 277 K C -1.138 174.806 176.600 -1.093 0.000 0.950 277 K CA -0.578 55.081 56.287 -1.047 0.000 0.805 277 K CB 1.547 33.774 32.500 -0.455 0.000 1.166 277 K HN 0.957 nan 8.250 nan 0.000 0.430 278 G N 0.970 109.066 108.800 -1.172 0.000 2.684 278 G HA2 0.500 4.459 3.960 -0.000 0.000 0.290 278 G HA3 0.500 4.459 3.960 -0.000 0.000 0.290 278 G C -1.507 173.148 174.900 -0.408 0.000 1.425 278 G CA -0.803 43.861 45.100 -0.727 0.000 0.822 278 G HN 0.562 nan 8.290 nan 0.000 0.482 279 S N -1.056 114.562 115.700 -0.136 0.000 2.566 279 S HA 0.660 5.129 4.470 -0.000 0.000 0.298 279 S C -0.803 173.831 174.600 0.057 0.000 1.083 279 S CA -0.896 57.234 58.200 -0.117 0.000 0.978 279 S CB 1.476 64.625 63.200 -0.085 0.000 1.073 279 S HN 0.616 nan 8.310 nan 0.000 0.491 280 W N 1.062 122.415 121.300 0.088 0.000 2.158 280 W HA 0.289 4.949 4.660 -0.000 0.000 0.339 280 W C 1.376 177.858 176.519 -0.061 0.000 1.294 280 W CA -0.819 56.508 57.345 -0.031 0.000 1.231 280 W CB 0.489 29.932 29.460 -0.029 0.000 1.143 280 W HN 0.490 nan 8.180 nan 0.000 0.571 281 V N 1.858 121.914 119.914 0.236 0.000 2.379 281 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 281 V C 0.552 176.605 176.094 -0.068 0.000 1.044 281 V CA 1.321 63.660 62.300 0.065 0.000 1.036 281 V CB -0.552 31.302 31.823 0.052 0.000 0.664 281 V HN 0.445 nan 8.190 nan 0.000 0.453 282 N N 1.409 120.049 118.700 -0.100 0.000 2.609 282 N HA 0.290 5.030 4.740 -0.000 0.000 0.234 282 N C -0.382 174.980 175.510 -0.247 0.000 1.001 282 N CA -0.067 52.834 53.050 -0.250 0.000 0.926 282 N CB 0.985 39.219 38.487 -0.422 0.000 1.130 282 N HN 0.476 nan 8.380 nan 0.000 0.510 283 K N 0.819 121.058 120.400 -0.269 0.000 2.120 283 K HA 0.355 4.675 4.320 -0.000 0.000 0.245 283 K C -0.346 176.269 176.600 0.025 0.000 1.024 283 K CA -0.118 56.140 56.287 -0.049 0.000 0.906 283 K CB 0.773 33.207 32.500 -0.110 0.000 1.051 283 K HN 0.211 nan 8.250 nan 0.000 0.491 284 F N 2.198 122.302 119.950 0.257 0.000 2.411 284 F HA 0.238 4.765 4.527 -0.000 0.000 0.352 284 F C -1.821 174.148 175.800 0.282 0.000 1.123 284 F CA -2.657 55.482 58.000 0.231 0.000 1.044 284 F CB 1.055 40.114 39.000 0.098 0.000 1.135 284 F HN 0.241 nan 8.300 nan 0.000 0.461 285 P HA -0.020 nan 4.420 nan 0.000 0.265 285 P C 0.980 178.391 177.300 0.184 0.000 1.222 285 P CA 0.117 63.331 63.100 0.190 0.000 0.767 285 P CB 1.217 32.887 31.700 -0.050 0.000 0.801 286 V N 2.432 122.449 119.914 0.172 0.000 2.546 286 V HA -0.250 3.870 4.120 -0.000 0.000 0.254 286 V C 1.950 178.102 176.094 0.096 0.000 1.076 286 V CA 2.162 64.540 62.300 0.130 0.000 1.087 286 V CB -1.310 30.578 31.823 0.107 0.000 0.674 286 V HN 0.551 nan 8.190 nan 0.000 0.470 287 E N 0.470 120.716 120.200 0.077 0.000 2.358 287 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 287 E C 1.834 178.481 176.600 0.077 0.000 1.010 287 E CA 1.252 57.689 56.400 0.061 0.000 0.856 287 E CB -0.379 29.342 29.700 0.034 0.000 0.795 287 E HN 0.648 nan 8.360 nan 0.000 0.504 288 M N 1.231 120.892 119.600 0.102 0.000 2.556 288 M HA 0.065 4.544 4.480 -0.000 0.000 0.245 288 M C 0.222 176.679 176.300 0.261 0.000 1.128 288 M CA 0.357 55.740 55.300 0.137 0.000 1.069 288 M CB 0.352 33.028 32.600 0.127 0.000 1.469 288 M HN -0.177 nan 8.290 nan 0.000 0.494 289 T N 1.953 116.622 114.554 0.192 0.000 2.901 289 T HA 0.157 4.506 4.350 -0.000 0.000 0.301 289 T C -0.277 174.546 174.700 0.204 0.000 1.012 289 T CA 0.023 62.210 62.100 0.145 0.000 1.135 289 T CB 0.153 69.051 68.868 0.050 0.000 0.936 289 T HN 0.401 nan 8.240 nan 0.000 0.539 290 H N 0.453 119.547 119.070 0.039 0.000 2.932 290 H HA 0.289 4.845 4.556 -0.000 0.000 0.307 290 H C -1.288 174.082 175.328 0.070 0.000 1.391 290 H CA -1.118 54.961 56.048 0.050 0.000 1.130 290 H CB 0.494 30.291 29.762 0.059 0.000 1.836 290 H HN 0.341 nan 8.280 nan 0.000 0.522 291 N N 1.052 119.790 118.700 0.064 0.000 2.470 291 N HA 0.154 4.894 4.740 -0.000 0.000 0.268 291 N C -0.639 174.936 175.510 0.108 0.000 1.136 291 N CA 0.257 53.330 53.050 0.039 0.000 0.961 291 N CB 0.514 39.040 38.487 0.065 0.000 1.067 291 N HN 0.624 nan 8.380 nan 0.000 0.468 292 H N 0.662 119.700 119.070 -0.053 0.000 2.930 292 H HA 0.294 4.850 4.556 -0.000 0.000 0.371 292 H C -0.717 174.638 175.328 0.046 0.000 1.169 292 H CA -0.809 55.245 56.048 0.010 0.000 1.157 292 H CB 1.031 30.756 29.762 -0.061 0.000 1.789 292 H HN 0.337 nan 8.280 nan 0.000 0.547 293 N N 2.716 121.404 118.700 -0.020 0.000 2.492 293 N HA 0.062 4.801 4.740 -0.000 0.000 0.262 293 N C -1.225 174.446 175.510 0.269 0.000 1.202 293 N CA 0.422 53.526 53.050 0.090 0.000 0.926 293 N CB 0.487 38.952 38.487 -0.035 0.000 1.078 293 N HN 0.338 nan 8.380 nan 0.000 0.454 294 F N 1.595 121.591 119.950 0.077 0.000 2.507 294 F HA 0.309 4.836 4.527 -0.000 0.000 0.328 294 F C 0.312 176.137 175.800 0.042 0.000 1.136 294 F CA -1.177 56.868 58.000 0.076 0.000 0.930 294 F CB 1.034 40.078 39.000 0.073 0.000 1.166 294 F HN 0.304 nan 8.300 nan 0.000 0.436 295 R N 5.160 125.509 120.500 -0.252 0.000 2.316 295 R HA 0.292 4.632 4.340 -0.000 0.000 0.314 295 R C -0.187 176.100 176.300 -0.021 0.000 1.069 295 R CA -0.121 55.906 56.100 -0.123 0.000 0.959 295 R CB 0.561 30.752 30.300 -0.182 0.000 0.987 295 R HN 0.841 nan 8.270 nan 0.000 0.446 296 L N 3.303 124.592 121.223 0.110 0.000 2.221 296 L HA 0.224 4.563 4.340 -0.000 0.000 0.202 296 L C 0.047 176.965 176.870 0.079 0.000 1.074 296 L CA 1.137 56.071 54.840 0.157 0.000 0.795 296 L CB -0.675 41.467 42.059 0.138 0.000 0.960 296 L HN 0.881 nan 8.230 nan 0.000 0.458 297 N N -3.743 114.977 118.700 0.035 0.000 3.243 297 N HA 0.061 4.801 4.740 -0.000 0.000 0.280 297 N C 0.471 175.975 175.510 -0.011 0.000 1.545 297 N CA -0.503 52.556 53.050 0.016 0.000 0.854 297 N CB 0.212 38.714 38.487 0.026 0.000 1.612 297 N HN -0.049 nan 8.380 nan 0.000 0.577 298 E N -0.600 119.592 120.200 -0.014 0.000 2.130 298 E HA -0.151 4.198 4.350 -0.000 0.000 0.196 298 E C -0.032 176.554 176.600 -0.024 0.000 0.998 298 E CA 1.160 57.545 56.400 -0.026 0.000 0.806 298 E CB 0.153 29.841 29.700 -0.020 0.000 0.738 298 E HN 0.385 nan 8.360 nan 0.000 0.459 299 R N 0.113 120.604 120.500 -0.015 0.000 2.738 299 R HA 0.138 4.478 4.340 -0.000 0.000 0.280 299 R C -1.433 174.861 176.300 -0.011 0.000 1.456 299 R CA 0.006 56.097 56.100 -0.015 0.000 1.612 299 R CB 0.545 30.837 30.300 -0.014 0.000 1.286 299 R HN 0.161 nan 8.270 nan 0.000 0.660 300 E N -0.696 119.500 120.200 -0.007 0.000 3.337 300 E HA 0.122 4.472 4.350 -0.000 0.000 0.344 300 E C -1.860 174.750 176.600 0.017 0.000 1.073 300 E CA -0.787 55.614 56.400 0.001 0.000 0.873 300 E CB 0.856 30.555 29.700 -0.002 0.000 1.231 300 E HN -0.047 nan 8.360 nan 0.000 0.474 301 V N 2.333 122.260 119.914 0.021 0.000 2.960 301 V HA 0.816 4.935 4.120 -0.000 0.000 0.315 301 V C -0.073 176.058 176.094 0.062 0.000 1.087 301 V CA -0.374 61.955 62.300 0.048 0.000 0.982 301 V CB 1.712 33.549 31.823 0.022 0.000 1.039 301 V HN 0.798 nan 8.190 nan 0.000 0.437 302 V N -0.226 119.753 119.914 0.110 0.000 3.078 302 V HA 0.737 4.857 4.120 -0.000 0.000 0.311 302 V C -0.874 175.283 176.094 0.105 0.000 1.138 302 V CA -1.094 61.258 62.300 0.086 0.000 1.007 302 V CB 2.284 34.149 31.823 0.071 0.000 1.045 302 V HN 0.665 nan 8.190 nan 0.000 0.432 303 K N 1.852 122.289 120.400 0.062 0.000 2.174 303 K HA 0.748 5.068 4.320 -0.000 0.000 0.275 303 K C -0.356 176.271 176.600 0.044 0.000 1.015 303 K CA -0.134 56.188 56.287 0.060 0.000 0.933 303 K CB 1.653 34.174 32.500 0.034 0.000 1.025 303 K HN 1.277 nan 8.250 nan 0.000 0.463 304 V N -1.794 118.151 119.914 0.050 0.000 3.114 304 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 304 V C -0.233 175.847 176.094 -0.023 0.000 1.168 304 V CA -1.031 61.268 62.300 -0.002 0.000 1.015 304 V CB 2.085 33.886 31.823 -0.037 0.000 1.050 304 V HN 0.570 nan 8.190 nan 0.000 0.433 305 S N 3.502 119.172 115.700 -0.049 0.000 2.430 305 S HA 0.500 4.970 4.470 -0.000 0.000 0.282 305 S C -0.255 174.269 174.600 -0.127 0.000 1.186 305 S CA -0.045 58.106 58.200 -0.081 0.000 1.060 305 S CB 0.121 63.284 63.200 -0.062 0.000 0.966 305 S HN 0.836 nan 8.310 nan 0.000 0.501 306 M N 5.337 124.795 119.600 -0.237 0.000 2.129 306 M HA 0.441 4.921 4.480 -0.000 0.000 0.348 306 M C -0.611 175.532 176.300 -0.262 0.000 1.116 306 M CA -0.151 54.978 55.300 -0.285 0.000 1.022 306 M CB 0.537 32.892 32.600 -0.408 0.000 1.599 306 M HN 0.534 nan 8.290 nan 0.000 0.449 307 M N 3.228 122.687 119.600 -0.234 0.000 2.255 307 M HA 0.370 4.850 4.480 -0.000 0.000 0.336 307 M C -0.488 175.839 176.300 0.045 0.000 1.135 307 M CA -0.144 55.036 55.300 -0.200 0.000 1.145 307 M CB 1.176 33.336 32.600 -0.733 0.000 1.473 307 M HN 0.626 nan 8.290 nan 0.000 0.462 308 Q N 0.982 120.973 119.800 0.319 0.000 2.268 308 Q HA 0.487 4.827 4.340 -0.000 0.000 0.266 308 Q C -1.581 174.624 176.000 0.342 0.000 1.006 308 Q CA -0.281 55.720 55.803 0.331 0.000 0.824 308 Q CB 2.538 31.420 28.738 0.240 0.000 1.306 308 Q HN 0.818 nan 8.270 nan 0.000 0.424 309 T N 1.903 116.571 114.554 0.189 0.000 2.754 309 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 309 T C -1.725 172.998 174.700 0.038 0.000 1.205 309 T CA -0.486 61.621 62.100 0.012 0.000 1.009 309 T CB 1.523 70.164 68.868 -0.378 0.000 1.368 309 T HN 0.516 nan 8.240 nan 0.000 0.509 310 K N 0.259 120.700 120.400 0.068 0.000 2.426 310 K HA 0.754 5.074 4.320 -0.000 0.000 0.251 310 K C -0.504 176.162 176.600 0.110 0.000 0.941 310 K CA -0.953 55.405 56.287 0.119 0.000 0.808 310 K CB 2.228 34.762 32.500 0.057 0.000 1.265 310 K HN 0.956 nan 8.250 nan 0.000 0.432 311 G N 0.916 109.776 108.800 0.100 0.000 2.317 311 G HA2 0.058 4.018 3.960 -0.000 0.000 0.293 311 G HA3 0.058 4.018 3.960 -0.000 0.000 0.293 311 G C -1.840 172.831 174.900 -0.382 0.000 1.287 311 G CA -0.932 44.025 45.100 -0.239 0.000 0.850 311 G HN 0.435 nan 8.290 nan 0.000 0.515 312 N N 0.087 118.451 118.700 -0.560 0.000 2.426 312 N HA 0.686 5.426 4.740 -0.000 0.000 0.275 312 N C -1.399 173.742 175.510 -0.615 0.000 1.019 312 N CA 0.253 53.079 53.050 -0.373 0.000 0.941 312 N CB 1.071 39.428 38.487 -0.216 0.000 1.123 312 N HN 0.289 nan 8.380 nan 0.000 0.486 313 F N 0.786 120.703 119.950 -0.055 0.000 2.588 313 F HA 0.450 4.977 4.527 -0.001 0.000 0.310 313 F C 0.154 175.920 175.800 -0.057 0.000 1.082 313 F CA -0.894 57.067 58.000 -0.064 0.000 0.929 313 F CB 1.542 40.487 39.000 -0.091 0.000 1.254 313 F HN 0.011 nan 8.300 nan 0.000 0.455 314 L N 2.630 123.937 121.223 0.140 0.000 2.350 314 L HA 0.842 5.181 4.340 -0.000 0.000 0.275 314 L C -0.009 176.873 176.870 0.021 0.000 1.099 314 L CA -0.499 54.375 54.840 0.056 0.000 0.808 314 L CB 1.293 43.372 42.059 0.034 0.000 1.149 314 L HN 0.835 nan 8.230 nan 0.000 0.442 315 A N 2.398 125.199 122.820 -0.033 0.000 2.593 315 A HA 0.989 5.309 4.320 -0.000 0.000 0.290 315 A C -1.410 176.104 177.584 -0.115 0.000 1.126 315 A CA -0.190 51.775 52.037 -0.121 0.000 0.695 315 A CB 2.006 20.892 19.000 -0.190 0.000 1.290 315 A HN 0.817 nan 8.150 nan 0.000 0.414 316 A N 0.788 123.500 122.820 -0.181 0.000 2.608 316 A HA 0.748 5.067 4.320 -0.000 0.000 0.292 316 A C -1.545 175.918 177.584 -0.203 0.000 1.066 316 A CA -0.472 51.484 52.037 -0.135 0.000 0.676 316 A CB 1.176 20.144 19.000 -0.053 0.000 1.277 316 A HN 1.508 nan 8.150 nan 0.000 0.413 317 N N 1.199 119.829 118.700 -0.117 0.000 2.272 317 N HA 0.456 5.196 4.740 -0.000 0.000 0.305 317 N C -2.004 173.498 175.510 -0.014 0.000 1.103 317 N CA -0.435 52.549 53.050 -0.110 0.000 0.791 317 N CB 2.633 41.074 38.487 -0.077 0.000 1.356 317 N HN 0.532 nan 8.380 nan 0.000 0.486 318 D N 1.091 121.497 120.400 0.010 0.000 2.441 318 D HA 0.034 4.674 4.640 -0.000 0.000 0.231 318 D C 0.544 176.900 176.300 0.093 0.000 1.073 318 D CA -0.249 53.837 54.000 0.143 0.000 0.850 318 D CB 1.494 42.492 40.800 0.330 0.000 1.062 318 D HN 0.511 nan 8.370 nan 0.000 0.524 319 Q N 3.464 123.309 119.800 0.075 0.000 2.079 319 Q HA -0.165 4.174 4.340 -0.000 0.000 0.200 319 Q C 1.350 177.388 176.000 0.062 0.000 0.974 319 Q CA 1.349 57.183 55.803 0.053 0.000 0.840 319 Q CB 0.166 28.927 28.738 0.039 0.000 0.898 319 Q HN 0.734 nan 8.270 nan 0.000 0.430 320 E N -0.177 120.067 120.200 0.073 0.000 2.077 320 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 320 E C 1.829 178.476 176.600 0.077 0.000 0.989 320 E CA 1.026 57.465 56.400 0.065 0.000 0.800 320 E CB 0.007 29.741 29.700 0.057 0.000 0.746 320 E HN 0.377 nan 8.360 nan 0.000 0.452 321 L N 0.478 121.768 121.223 0.112 0.000 2.607 321 L HA 0.078 4.417 4.340 -0.000 0.000 0.228 321 L C 0.085 177.019 176.870 0.108 0.000 1.123 321 L CA -0.122 54.791 54.840 0.121 0.000 0.890 321 L CB 0.122 42.294 42.059 0.187 0.000 1.103 321 L HN 0.141 nan 8.230 nan 0.000 0.468 322 D N 1.320 121.776 120.400 0.094 0.000 3.003 322 D HA -0.203 4.436 4.640 -0.000 0.000 0.223 322 D C -0.562 175.793 176.300 0.092 0.000 1.204 322 D CA 0.682 54.733 54.000 0.085 0.000 0.828 322 D CB -0.635 40.226 40.800 0.102 0.000 0.918 322 D HN 0.452 nan 8.370 nan 0.000 0.401 323 C N 0.421 119.751 119.300 0.049 0.000 3.285 323 C HA 0.788 5.248 4.460 -0.000 0.000 0.325 323 C C -0.748 174.180 174.990 -0.103 0.000 1.304 323 C CA -1.141 57.883 59.018 0.009 0.000 1.319 323 C CB 2.189 29.925 27.740 -0.006 0.000 1.640 323 C HN 0.343 nan 8.230 nan 0.000 0.477 324 D N 0.624 120.943 120.400 -0.135 0.000 2.198 324 D HA 0.711 5.350 4.640 -0.000 0.000 0.247 324 D C -1.029 175.002 176.300 -0.448 0.000 1.010 324 D CA 0.059 53.874 54.000 -0.308 0.000 0.880 324 D CB 2.130 42.708 40.800 -0.371 0.000 1.209 324 D HN 0.568 nan 8.370 nan 0.000 0.451 325 I N 1.941 122.189 120.570 -0.538 0.000 2.468 325 I HA 0.195 4.364 4.170 -0.000 0.000 0.285 325 I C -0.841 175.035 176.117 -0.402 0.000 1.039 325 I CA -0.608 60.381 61.300 -0.519 0.000 1.074 325 I CB 1.803 39.381 38.000 -0.704 0.000 1.228 325 I HN 0.091 nan 8.210 nan 0.000 0.436 326 L N 6.058 127.077 121.223 -0.339 0.000 2.329 326 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 326 L C -0.439 176.366 176.870 -0.110 0.000 1.014 326 L CA -0.091 54.583 54.840 -0.278 0.000 0.814 326 L CB 1.643 43.485 42.059 -0.362 0.000 1.257 326 L HN 0.694 nan 8.230 nan 0.000 0.424 327 Q N 4.054 123.840 119.800 -0.024 0.000 2.347 327 Q HA 0.477 4.816 4.340 -0.000 0.000 0.262 327 Q C -1.747 174.343 176.000 0.150 0.000 0.980 327 Q CA -0.796 55.062 55.803 0.093 0.000 0.867 327 Q CB 1.186 29.997 28.738 0.123 0.000 1.242 327 Q HN 0.591 nan 8.270 nan 0.000 0.453 328 L N 4.441 125.745 121.223 0.135 0.000 2.262 328 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 328 L C -0.122 176.869 176.870 0.201 0.000 1.035 328 L CA -0.099 54.798 54.840 0.096 0.000 0.820 328 L CB 1.333 43.273 42.059 -0.198 0.000 1.204 328 L HN 0.615 nan 8.230 nan 0.000 0.424 329 E N 3.066 123.394 120.200 0.214 0.000 2.283 329 E HA 0.257 4.607 4.350 -0.000 0.000 0.278 329 E C -1.006 175.760 176.600 0.276 0.000 1.027 329 E CA -0.183 56.374 56.400 0.261 0.000 0.843 329 E CB 1.149 30.976 29.700 0.211 0.000 1.062 329 E HN 0.301 nan 8.360 nan 0.000 0.401 330 Y N -0.014 120.483 120.300 0.329 0.000 2.496 330 Y HA 0.189 4.739 4.550 -0.000 0.000 0.331 330 Y C 0.543 176.542 175.900 0.164 0.000 1.140 330 Y CA -1.017 57.219 58.100 0.228 0.000 1.166 330 Y CB 1.198 39.746 38.460 0.146 0.000 1.249 330 Y HN 0.147 nan 8.280 nan 0.000 0.479 331 V N 1.967 122.053 119.914 0.286 0.000 2.529 331 V HA 0.294 4.414 4.120 -0.000 0.000 0.292 331 V C 0.844 177.070 176.094 0.220 0.000 1.028 331 V CA 1.404 63.814 62.300 0.183 0.000 1.074 331 V CB 0.115 31.962 31.823 0.041 0.000 0.958 331 V HN 1.104 nan 8.190 nan 0.000 0.481 332 G N 3.177 112.148 108.800 0.285 0.000 2.192 332 G HA2 0.173 4.133 3.960 -0.000 0.000 0.193 332 G HA3 0.173 4.133 3.960 -0.000 0.000 0.193 332 G C 0.815 175.944 174.900 0.381 0.000 0.999 332 G CA -0.133 45.209 45.100 0.403 0.000 0.659 332 G HN 2.177 nan 8.290 nan 0.000 0.503 333 G N -0.553 108.410 108.800 0.273 0.000 2.207 333 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 333 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 333 G C -0.058 174.715 174.900 -0.212 0.000 1.053 333 G CA 0.276 45.501 45.100 0.208 0.000 0.764 333 G HN 1.341 nan 8.290 nan 0.000 0.495 334 I N 0.997 121.448 120.570 -0.198 0.000 2.569 334 I HA 0.612 4.782 4.170 -0.000 0.000 0.290 334 I C 0.185 176.353 176.117 0.085 0.000 1.088 334 I CA -0.568 60.546 61.300 -0.309 0.000 1.047 334 I CB 2.353 40.114 38.000 -0.399 0.000 1.237 334 I HN 0.379 nan 8.210 nan 0.000 0.421 335 S N 6.173 121.943 115.700 0.117 0.000 2.627 335 S HA 0.728 5.198 4.470 -0.000 0.000 0.283 335 S C -0.819 174.066 174.600 0.476 0.000 1.127 335 S CA -0.879 57.573 58.200 0.420 0.000 0.863 335 S CB 2.534 66.031 63.200 0.496 0.000 1.121 335 S HN 0.660 nan 8.310 nan 0.000 0.479 336 M N 2.473 122.359 119.600 0.477 0.000 2.243 336 M HA 0.522 5.001 4.480 -0.000 0.000 0.324 336 M C -2.177 174.349 176.300 0.376 0.000 1.031 336 M CA -0.976 54.619 55.300 0.491 0.000 0.949 336 M CB 0.994 33.926 32.600 0.553 0.000 1.615 336 M HN 0.670 nan 8.290 nan 0.000 0.430 337 L N 6.147 127.610 121.223 0.401 0.000 2.275 337 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 337 L C -0.488 176.541 176.870 0.265 0.000 1.046 337 L CA -0.183 54.829 54.840 0.286 0.000 0.805 337 L CB 1.284 43.547 42.059 0.340 0.000 1.193 337 L HN 0.578 nan 8.230 nan 0.000 0.426 338 I N 5.176 125.813 120.570 0.113 0.000 2.307 338 I HA 0.288 4.457 4.170 -0.000 0.000 0.289 338 I C -0.242 175.856 176.117 -0.031 0.000 1.021 338 I CA -0.465 60.881 61.300 0.077 0.000 1.224 338 I CB 1.462 39.398 38.000 -0.107 0.000 1.376 338 I HN 0.111 nan 8.210 nan 0.000 0.470 339 V N 7.619 127.562 119.914 0.048 0.000 2.328 339 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 339 V C 0.143 176.272 176.094 0.059 0.000 1.021 339 V CA -0.645 61.592 62.300 -0.105 0.000 0.838 339 V CB 1.911 33.641 31.823 -0.154 0.000 0.999 339 V HN 0.406 nan 8.190 nan 0.000 0.447 340 V N 8.096 128.026 119.914 0.026 0.000 2.326 340 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 340 V C -2.166 173.996 176.094 0.114 0.000 1.015 340 V CA -1.749 60.642 62.300 0.152 0.000 0.823 340 V CB 1.864 33.843 31.823 0.260 0.000 1.009 340 V HN 0.691 nan 8.190 nan 0.000 0.436 341 P HA 0.167 nan 4.420 nan 0.000 0.280 341 P C 0.290 177.663 177.300 0.122 0.000 1.244 341 P CA -0.050 63.110 63.100 0.100 0.000 0.784 341 P CB 1.362 33.110 31.700 0.080 0.000 0.913 342 H N 3.879 122.973 119.070 0.040 0.000 2.321 342 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 342 H C 0.250 175.585 175.328 0.011 0.000 1.087 342 H CA 1.764 57.829 56.048 0.028 0.000 1.319 342 H CB 0.237 30.016 29.762 0.029 0.000 1.379 342 H HN 0.305 nan 8.280 nan 0.000 0.501 343 K N -0.071 120.266 120.400 -0.106 0.000 2.098 343 K HA 0.117 4.436 4.320 -0.000 0.000 0.258 343 K C 1.104 177.661 176.600 -0.072 0.000 0.973 343 K CA -0.748 55.443 56.287 -0.161 0.000 0.898 343 K CB 1.376 33.827 32.500 -0.082 0.000 1.057 343 K HN 0.076 nan 8.250 nan 0.000 0.447 344 M N 0.736 120.291 119.600 -0.076 0.000 2.213 344 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 344 M C 1.851 178.149 176.300 -0.004 0.000 1.062 344 M CA 1.760 57.040 55.300 -0.033 0.000 1.105 344 M CB -1.161 31.420 32.600 -0.032 0.000 1.385 344 M HN 0.662 nan 8.290 nan 0.000 0.417 345 S N -0.886 114.810 115.700 -0.006 0.000 2.603 345 S HA 0.107 4.577 4.470 -0.000 0.000 0.220 345 S C 1.851 176.464 174.600 0.022 0.000 0.967 345 S CA 0.533 58.739 58.200 0.010 0.000 0.920 345 S CB -0.790 62.415 63.200 0.007 0.000 0.773 345 S HN 0.502 nan 8.310 nan 0.000 0.529 346 G N 1.504 110.318 108.800 0.024 0.000 2.464 346 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.217 346 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.217 346 G C 1.217 176.148 174.900 0.052 0.000 1.138 346 G CA 0.713 45.839 45.100 0.043 0.000 0.793 346 G HN 0.464 nan 8.290 nan 0.000 0.539 347 M N 1.198 120.827 119.600 0.049 0.000 2.065 347 M HA -0.002 4.478 4.480 -0.000 0.000 0.259 347 M C 2.342 178.679 176.300 0.062 0.000 1.069 347 M CA 1.983 57.320 55.300 0.060 0.000 1.110 347 M CB -0.436 32.199 32.600 0.059 0.000 1.328 347 M HN 0.218 nan 8.290 nan 0.000 0.405 348 K N -1.380 119.050 120.400 0.050 0.000 2.074 348 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 348 K C 1.632 178.259 176.600 0.045 0.000 1.048 348 K CA 2.127 58.441 56.287 0.045 0.000 0.926 348 K CB -0.371 32.148 32.500 0.031 0.000 0.713 348 K HN 0.469 nan 8.250 nan 0.000 0.444 349 T N 2.235 116.815 114.554 0.044 0.000 2.737 349 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 349 T C 1.684 176.412 174.700 0.047 0.000 1.038 349 T CA 1.125 63.250 62.100 0.042 0.000 1.144 349 T CB -0.173 68.721 68.868 0.045 0.000 0.866 349 T HN 0.222 nan 8.240 nan 0.000 0.434 350 L N 1.037 122.297 121.223 0.061 0.000 2.017 350 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 350 L C 2.475 179.365 176.870 0.033 0.000 1.073 350 L CA 1.935 56.818 54.840 0.071 0.000 0.745 350 L CB -0.461 41.653 42.059 0.092 0.000 0.894 350 L HN 0.388 nan 8.230 nan 0.000 0.432 351 E N -0.080 120.152 120.200 0.053 0.000 2.077 351 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 351 E C 2.118 178.756 176.600 0.064 0.000 0.989 351 E CA 1.233 57.683 56.400 0.084 0.000 0.800 351 E CB -0.163 29.657 29.700 0.199 0.000 0.746 351 E HN 0.631 nan 8.360 nan 0.000 0.452 352 A N 0.630 123.478 122.820 0.048 0.000 2.015 352 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 352 A C 1.996 179.585 177.584 0.009 0.000 1.163 352 A CA 1.245 53.300 52.037 0.032 0.000 0.646 352 A CB -0.101 18.915 19.000 0.026 0.000 0.806 352 A HN 0.071 nan 8.150 nan 0.000 0.448 353 Q N -1.470 118.325 119.800 -0.008 0.000 2.396 353 Q HA 0.250 4.590 4.340 -0.000 0.000 0.209 353 Q C 0.266 176.204 176.000 -0.104 0.000 0.906 353 Q CA -0.186 55.596 55.803 -0.035 0.000 0.927 353 Q CB 0.008 28.737 28.738 -0.015 0.000 1.069 353 Q HN 0.511 nan 8.270 nan 0.000 0.523 354 L N 1.870 122.994 121.223 -0.166 0.000 2.584 354 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 354 L C -0.172 176.454 176.870 -0.407 0.000 1.195 354 L CA 0.956 55.559 54.840 -0.396 0.000 0.920 354 L CB 0.049 41.757 42.059 -0.586 0.000 1.173 354 L HN 0.244 nan 8.230 nan 0.000 0.489 355 T N 1.757 116.114 114.554 -0.329 0.000 2.816 355 T HA 0.540 4.889 4.350 -0.000 0.000 0.299 355 T C -2.268 172.497 174.700 0.108 0.000 1.230 355 T CA -1.320 60.809 62.100 0.048 0.000 1.007 355 T CB 1.549 70.429 68.868 0.020 0.000 1.289 355 T HN 0.250 nan 8.240 nan 0.000 0.508 356 P HA -0.049 nan 4.420 nan 0.000 0.216 356 P C 1.641 178.958 177.300 0.029 0.000 1.150 356 P CA 1.049 64.278 63.100 0.215 0.000 0.843 356 P CB 0.084 31.883 31.700 0.165 0.000 0.787 357 R N -0.620 119.868 120.500 -0.020 0.000 2.073 357 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 357 R C 2.112 178.284 176.300 -0.213 0.000 1.134 357 R CA 1.393 57.446 56.100 -0.079 0.000 0.952 357 R CB -1.427 28.835 30.300 -0.062 0.000 0.850 357 R HN 0.133 nan 8.270 nan 0.000 0.433 358 V N 0.882 120.594 119.914 -0.336 0.000 2.332 358 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 358 V C 2.489 177.956 176.094 -1.045 0.000 1.055 358 V CA 1.726 63.622 62.300 -0.674 0.000 1.038 358 V CB -0.463 30.904 31.823 -0.761 0.000 0.651 358 V HN 0.113 nan 8.190 nan 0.000 0.450 359 V N 0.011 119.488 119.914 -0.728 0.000 2.295 359 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 359 V C 2.531 178.518 176.094 -0.178 0.000 1.049 359 V CA 2.325 64.382 62.300 -0.406 0.000 1.024 359 V CB -0.711 31.111 31.823 -0.003 0.000 0.648 359 V HN 0.615 nan 8.190 nan 0.000 0.447 360 E N 0.651 120.760 120.200 -0.152 0.000 2.085 360 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 360 E C 2.342 178.904 176.600 -0.065 0.000 0.994 360 E CA 1.808 58.161 56.400 -0.079 0.000 0.801 360 E CB -0.342 29.327 29.700 -0.052 0.000 0.743 360 E HN 0.473 nan 8.360 nan 0.000 0.453 361 R N -0.735 119.679 120.500 -0.143 0.000 2.091 361 R HA -0.162 4.177 4.340 -0.000 0.000 0.238 361 R C 1.929 178.261 176.300 0.053 0.000 1.136 361 R CA 1.859 57.907 56.100 -0.087 0.000 0.959 361 R CB -0.403 29.791 30.300 -0.177 0.000 0.856 361 R HN 0.310 nan 8.270 nan 0.000 0.437 362 W N 1.043 122.337 121.300 -0.011 0.000 2.358 362 W HA -0.130 4.530 4.660 -0.000 0.000 0.303 362 W C 2.216 178.722 176.519 -0.021 0.000 1.208 362 W CA 0.385 57.721 57.345 -0.016 0.000 1.274 362 W CB -1.048 28.406 29.460 -0.010 0.000 1.138 362 W HN 0.238 nan 8.180 nan 0.000 0.515 363 Q N 0.600 120.524 119.800 0.206 0.000 2.061 363 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 363 Q C 1.941 177.972 176.000 0.053 0.000 0.984 363 Q CA 1.553 57.412 55.803 0.092 0.000 0.846 363 Q CB -0.643 28.110 28.738 0.024 0.000 0.902 363 Q HN 0.383 nan 8.270 nan 0.000 0.421 364 K N 0.506 120.933 120.400 0.045 0.000 2.365 364 K HA -0.021 4.298 4.320 -0.000 0.000 0.199 364 K C 1.780 178.401 176.600 0.036 0.000 1.045 364 K CA 1.051 57.354 56.287 0.027 0.000 0.962 364 K CB 0.128 32.638 32.500 0.017 0.000 0.759 364 K HN 0.140 nan 8.250 nan 0.000 0.469 365 S N -0.300 115.437 115.700 0.061 0.000 2.557 365 S HA 0.169 4.639 4.470 -0.000 0.000 0.223 365 S C 0.517 175.140 174.600 0.038 0.000 0.969 365 S CA -0.531 57.700 58.200 0.052 0.000 0.927 365 S CB -0.086 63.159 63.200 0.075 0.000 0.806 365 S HN 0.054 nan 8.310 nan 0.000 0.489 366 M N 3.546 123.168 119.600 0.036 0.000 2.248 366 M HA 0.302 4.781 4.480 -0.000 0.000 0.337 366 M C -0.028 176.274 176.300 0.004 0.000 1.121 366 M CA 0.737 56.047 55.300 0.016 0.000 1.155 366 M CB 0.789 33.401 32.600 0.020 0.000 1.514 366 M HN 0.461 nan 8.290 nan 0.000 0.452 367 T N 0.581 115.133 114.554 -0.004 0.000 2.903 367 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 367 T C -0.701 174.000 174.700 0.002 0.000 1.093 367 T CA -1.193 60.906 62.100 -0.003 0.000 1.002 367 T CB 1.240 70.106 68.868 -0.004 0.000 1.127 367 T HN 0.583 nan 8.240 nan 0.000 0.488 368 N N 0.832 119.534 118.700 0.003 0.000 2.455 368 N HA 0.587 5.326 4.740 -0.000 0.000 0.280 368 N C -0.774 174.742 175.510 0.011 0.000 1.055 368 N CA -0.350 52.703 53.050 0.006 0.000 0.961 368 N CB 0.983 39.467 38.487 -0.006 0.000 1.121 368 N HN 0.589 nan 8.380 nan 0.000 0.476 369 R N 0.428 120.945 120.500 0.028 0.000 2.680 369 R HA 0.389 4.729 4.340 -0.000 0.000 0.269 369 R C -1.160 175.173 176.300 0.056 0.000 1.026 369 R CA -0.516 55.605 56.100 0.034 0.000 0.889 369 R CB 1.058 31.380 30.300 0.036 0.000 1.241 369 R HN 0.390 nan 8.270 nan 0.000 0.463 370 T N 3.625 118.206 114.554 0.045 0.000 2.737 370 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 370 T C -0.384 174.379 174.700 0.106 0.000 0.922 370 T CA -0.202 61.931 62.100 0.055 0.000 1.079 370 T CB 0.048 68.932 68.868 0.026 0.000 0.892 370 T HN 0.241 nan 8.240 nan 0.000 0.514 371 R N 2.336 122.961 120.500 0.208 0.000 2.670 371 R HA 0.428 4.768 4.340 -0.000 0.000 0.289 371 R C -0.379 176.037 176.300 0.193 0.000 0.965 371 R CA -0.909 55.309 56.100 0.196 0.000 0.899 371 R CB 2.081 32.492 30.300 0.185 0.000 1.173 371 R HN 0.568 nan 8.270 nan 0.000 0.456 372 E N 2.483 122.740 120.200 0.096 0.000 2.200 372 E HA 0.276 4.625 4.350 -0.000 0.000 0.283 372 E C -1.152 175.450 176.600 0.003 0.000 1.015 372 E CA -0.534 55.906 56.400 0.067 0.000 0.819 372 E CB 1.178 30.911 29.700 0.055 0.000 1.081 372 E HN 0.231 nan 8.360 nan 0.000 0.397 373 V N 5.899 125.783 119.914 -0.050 0.000 2.531 373 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 373 V C -0.788 175.316 176.094 0.017 0.000 1.034 373 V CA -0.841 61.379 62.300 -0.133 0.000 0.865 373 V CB 1.468 32.982 31.823 -0.515 0.000 0.995 373 V HN 0.614 nan 8.190 nan 0.000 0.424 374 L N 5.963 127.168 121.223 -0.029 0.000 2.305 374 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 374 L C -0.659 176.147 176.870 -0.107 0.000 1.013 374 L CA -0.116 54.698 54.840 -0.044 0.000 0.819 374 L CB 1.506 43.471 42.059 -0.156 0.000 1.227 374 L HN 0.562 nan 8.230 nan 0.000 0.417 375 L N 6.743 127.890 121.223 -0.127 0.000 2.410 375 L HA 0.783 5.123 4.340 -0.000 0.000 0.270 375 L C -2.571 174.193 176.870 -0.176 0.000 0.983 375 L CA -1.579 53.152 54.840 -0.181 0.000 0.822 375 L CB 2.410 44.328 42.059 -0.235 0.000 1.285 375 L HN 0.299 nan 8.230 nan 0.000 0.409 376 P HA 0.173 nan 4.420 nan 0.000 0.275 376 P C -1.453 175.898 177.300 0.086 0.000 1.227 376 P CA -0.384 62.742 63.100 0.044 0.000 0.781 376 P CB 0.667 32.456 31.700 0.149 0.000 0.906 377 K N 3.340 123.715 120.400 -0.040 0.000 2.154 377 K HA 0.565 4.885 4.320 -0.000 0.000 0.264 377 K C -0.422 176.198 176.600 0.032 0.000 1.008 377 K CA -0.346 55.868 56.287 -0.122 0.000 0.937 377 K CB 0.483 32.880 32.500 -0.171 0.000 1.002 377 K HN 0.505 nan 8.250 nan 0.000 0.469 378 F N -1.980 117.920 119.950 -0.083 0.000 2.741 378 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 378 F C -1.735 174.000 175.800 -0.108 0.000 1.153 378 F CA -1.252 56.693 58.000 -0.092 0.000 0.931 378 F CB 1.648 40.602 39.000 -0.077 0.000 1.335 378 F HN 0.582 nan 8.300 nan 0.000 0.460 379 K N 1.990 122.476 120.400 0.142 0.000 2.615 379 K HA 0.630 4.949 4.320 -0.000 0.000 0.249 379 K C -2.455 174.184 176.600 0.066 0.000 0.977 379 K CA -0.609 55.688 56.287 0.015 0.000 0.833 379 K CB 1.586 34.061 32.500 -0.042 0.000 1.208 379 K HN 0.674 nan 8.250 nan 0.000 0.443 380 L N 3.456 124.685 121.223 0.010 0.000 2.322 380 L HA 0.446 4.785 4.340 -0.000 0.000 0.281 380 L C -0.687 176.172 176.870 -0.017 0.000 1.014 380 L CA -0.209 54.629 54.840 -0.004 0.000 0.815 380 L CB 1.497 43.535 42.059 -0.036 0.000 1.247 380 L HN 0.666 nan 8.230 nan 0.000 0.421 381 E N 3.699 123.925 120.200 0.043 0.000 2.331 381 E HA 0.377 4.727 4.350 -0.000 0.000 0.243 381 E C -0.825 175.807 176.600 0.054 0.000 0.925 381 E CA -0.719 55.716 56.400 0.058 0.000 0.760 381 E CB 1.398 31.114 29.700 0.026 0.000 1.254 381 E HN 0.214 nan 8.360 nan 0.000 0.419 382 K N 1.884 122.350 120.400 0.110 0.000 2.267 382 K HA 0.508 4.828 4.320 -0.000 0.000 0.246 382 K C -0.727 175.771 176.600 -0.170 0.000 0.954 382 K CA -1.078 55.159 56.287 -0.083 0.000 0.824 382 K CB 1.668 34.177 32.500 0.015 0.000 1.167 382 K HN 0.311 nan 8.250 nan 0.000 0.431 383 N N 1.814 120.255 118.700 -0.431 0.000 2.599 383 N HA 0.259 4.998 4.740 -0.000 0.000 0.283 383 N C -1.903 173.428 175.510 -0.299 0.000 1.160 383 N CA -0.298 52.617 53.050 -0.225 0.000 0.869 383 N CB 0.432 38.867 38.487 -0.087 0.000 1.448 383 N HN 0.417 nan 8.380 nan 0.000 0.535 384 Y N 0.800 121.187 120.300 0.146 0.000 2.630 384 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 384 Y C 0.320 176.300 175.900 0.134 0.000 1.051 384 Y CA -1.154 57.014 58.100 0.114 0.000 1.121 384 Y CB 1.360 39.877 38.460 0.095 0.000 1.299 384 Y HN 0.448 nan 8.280 nan 0.000 0.498 385 N N 1.098 119.955 118.700 0.261 0.000 2.443 385 N HA 0.289 5.028 4.740 -0.000 0.000 0.269 385 N C -0.601 174.949 175.510 0.067 0.000 0.985 385 N CA -0.329 52.822 53.050 0.167 0.000 0.921 385 N CB 0.905 39.441 38.487 0.081 0.000 1.195 385 N HN 0.760 nan 8.380 nan 0.000 0.492 386 L N 2.715 123.944 121.223 0.010 0.000 2.591 386 L HA 0.101 4.440 4.340 -0.000 0.000 0.228 386 L C 1.710 178.384 176.870 -0.327 0.000 1.133 386 L CA 0.015 54.706 54.840 -0.247 0.000 0.880 386 L CB 0.068 41.777 42.059 -0.583 0.000 1.033 386 L HN 0.374 nan 8.230 nan 0.000 0.450 387 V N 0.307 120.030 119.914 -0.318 0.000 2.282 387 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 387 V C 2.439 178.201 176.094 -0.553 0.000 1.057 387 V CA 1.918 63.800 62.300 -0.697 0.000 1.032 387 V CB -0.273 31.124 31.823 -0.709 0.000 0.645 387 V HN 0.416 nan 8.190 nan 0.000 0.447 388 E N -0.006 120.006 120.200 -0.314 0.000 2.106 388 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 388 E C 2.470 178.966 176.600 -0.173 0.000 0.984 388 E CA 1.424 57.698 56.400 -0.210 0.000 0.806 388 E CB -0.457 29.158 29.700 -0.141 0.000 0.750 388 E HN 0.531 nan 8.360 nan 0.000 0.458 389 S N 0.222 115.807 115.700 -0.191 0.000 2.356 389 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 389 S C 1.903 176.427 174.600 -0.127 0.000 1.032 389 S CA 0.848 58.942 58.200 -0.176 0.000 1.005 389 S CB -0.270 62.789 63.200 -0.235 0.000 0.867 389 S HN 0.195 nan 8.310 nan 0.000 0.449 390 L N 0.996 122.145 121.223 -0.123 0.000 2.191 390 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 390 L C 2.399 179.329 176.870 0.100 0.000 1.103 390 L CA 1.130 55.986 54.840 0.026 0.000 0.769 390 L CB -0.413 41.732 42.059 0.142 0.000 0.908 390 L HN 0.257 nan 8.230 nan 0.000 0.438 391 K N -0.429 119.986 120.400 0.026 0.000 2.031 391 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 391 K C 2.032 178.643 176.600 0.019 0.000 1.049 391 K CA 0.828 57.151 56.287 0.061 0.000 0.939 391 K CB -0.074 32.416 32.500 -0.017 0.000 0.717 391 K HN 0.063 nan 8.250 nan 0.000 0.438 392 L N 0.973 122.180 121.223 -0.026 0.000 2.042 392 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 392 L C 2.165 179.025 176.870 -0.017 0.000 1.076 392 L CA 1.737 56.558 54.840 -0.031 0.000 0.749 392 L CB -0.713 41.310 42.059 -0.059 0.000 0.893 392 L HN 0.289 nan 8.230 nan 0.000 0.432 393 M N -1.909 117.684 119.600 -0.012 0.000 2.374 393 M HA 0.001 4.480 4.480 -0.000 0.000 0.264 393 M C 1.426 177.732 176.300 0.010 0.000 1.067 393 M CA 1.243 56.544 55.300 0.001 0.000 1.103 393 M CB -0.106 32.506 32.600 0.019 0.000 1.402 393 M HN 0.457 nan 8.290 nan 0.000 0.444 394 G N 0.325 109.138 108.800 0.021 0.000 2.318 394 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.172 394 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.172 394 G C 0.080 174.993 174.900 0.022 0.000 1.002 394 G CA -0.741 44.369 45.100 0.016 0.000 0.697 394 G HN 0.333 nan 8.290 nan 0.000 0.483 395 I N 2.247 122.848 120.570 0.052 0.000 2.294 395 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 395 I C 1.481 177.670 176.117 0.120 0.000 1.098 395 I CA -0.386 60.936 61.300 0.036 0.000 1.277 395 I CB 0.736 38.759 38.000 0.038 0.000 1.434 395 I HN 0.123 nan 8.210 nan 0.000 0.498 396 R N 3.992 124.520 120.500 0.046 0.000 2.243 396 R HA 0.246 4.586 4.340 -0.000 0.000 0.193 396 R C 1.809 178.117 176.300 0.014 0.000 0.933 396 R CA 0.222 56.387 56.100 0.108 0.000 1.105 396 R CB -0.007 30.337 30.300 0.075 0.000 1.169 396 R HN 0.505 nan 8.270 nan 0.000 0.599 397 M N 1.630 121.196 119.600 -0.057 0.000 2.149 397 M HA -0.118 4.361 4.480 -0.000 0.000 0.261 397 M C 2.188 178.389 176.300 -0.165 0.000 1.064 397 M CA 1.374 56.626 55.300 -0.081 0.000 1.102 397 M CB -0.228 32.330 32.600 -0.070 0.000 1.369 397 M HN 0.102 nan 8.290 nan 0.000 0.408 398 L N -0.178 120.841 121.223 -0.339 0.000 2.265 398 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 398 L C 0.982 177.518 176.870 -0.556 0.000 1.117 398 L CA 1.854 56.384 54.840 -0.516 0.000 0.782 398 L CB -0.538 41.070 42.059 -0.752 0.000 0.914 398 L HN 0.266 nan 8.230 nan 0.000 0.441 399 F N -0.723 119.218 119.950 -0.014 0.000 2.647 399 F HA 0.238 4.765 4.527 -0.000 0.000 0.300 399 F C 0.407 176.193 175.800 -0.023 0.000 1.106 399 F CA -0.637 57.355 58.000 -0.015 0.000 1.313 399 F CB 0.399 39.395 39.000 -0.006 0.000 1.007 399 F HN 0.017 nan 8.300 nan 0.000 0.536 400 D N 0.657 121.091 120.400 0.057 0.000 2.629 400 D HA 0.159 4.798 4.640 -0.000 0.000 0.250 400 D C 0.626 176.920 176.300 -0.010 0.000 1.126 400 D CA -0.341 53.678 54.000 0.032 0.000 0.852 400 D CB 1.647 42.460 40.800 0.022 0.000 1.335 400 D HN 0.026 nan 8.370 nan 0.000 0.518 401 K N 1.735 122.129 120.400 -0.010 0.000 2.362 401 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 401 K C 0.960 177.542 176.600 -0.029 0.000 1.045 401 K CA 0.714 56.983 56.287 -0.030 0.000 0.936 401 K CB 0.215 32.704 32.500 -0.018 0.000 0.747 401 K HN 0.340 nan 8.250 nan 0.000 0.467 402 N N 0.574 119.262 118.700 -0.020 0.000 2.398 402 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 402 N C 0.748 176.239 175.510 -0.031 0.000 1.122 402 N CA 0.230 53.268 53.050 -0.019 0.000 0.866 402 N CB 0.397 38.878 38.487 -0.010 0.000 0.970 402 N HN 0.154 nan 8.380 nan 0.000 0.462 403 G N 0.524 109.296 108.800 -0.045 0.000 2.653 403 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.265 403 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.265 403 G C -0.003 174.858 174.900 -0.065 0.000 1.237 403 G CA -0.263 44.799 45.100 -0.062 0.000 0.946 403 G HN 0.099 nan 8.290 nan 0.000 0.522 404 N N -0.215 118.444 118.700 -0.068 0.000 2.511 404 N HA 0.335 5.075 4.740 -0.000 0.000 0.249 404 N C -0.139 175.320 175.510 -0.086 0.000 0.971 404 N CA -0.350 52.661 53.050 -0.066 0.000 0.938 404 N CB 0.993 39.451 38.487 -0.048 0.000 1.131 404 N HN 0.320 nan 8.380 nan 0.000 0.505 405 M N 2.434 121.970 119.600 -0.107 0.000 2.911 405 M HA 0.285 4.764 4.480 -0.000 0.000 0.381 405 M C 1.233 177.441 176.300 -0.152 0.000 1.287 405 M CA -0.376 54.833 55.300 -0.153 0.000 0.858 405 M CB 0.891 33.376 32.600 -0.192 0.000 1.385 405 M HN 0.470 nan 8.290 nan 0.000 0.504 406 A N 0.402 123.159 122.820 -0.104 0.000 2.131 406 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 406 A C 2.049 179.578 177.584 -0.093 0.000 1.158 406 A CA 1.902 53.890 52.037 -0.082 0.000 0.665 406 A CB -0.743 18.224 19.000 -0.055 0.000 0.795 406 A HN 0.676 nan 8.150 nan 0.000 0.460 407 G N -0.902 107.820 108.800 -0.129 0.000 2.712 407 G HA2 0.143 4.102 3.960 -0.000 0.000 0.212 407 G HA3 0.143 4.102 3.960 -0.000 0.000 0.212 407 G C 1.295 176.043 174.900 -0.253 0.000 1.142 407 G CA 0.786 45.813 45.100 -0.121 0.000 0.789 407 G HN 0.497 nan 8.290 nan 0.000 0.535 408 I N -0.961 119.365 120.570 -0.408 0.000 3.039 408 I HA 0.213 4.383 4.170 -0.000 0.000 0.270 408 I C 0.876 176.848 176.117 -0.242 0.000 1.150 408 I CA 0.340 61.269 61.300 -0.619 0.000 1.448 408 I CB 0.645 38.191 38.000 -0.757 0.000 1.197 408 I HN 0.119 nan 8.210 nan 0.000 0.450 409 S N 0.049 115.655 115.700 -0.157 0.000 2.550 409 S HA 0.129 4.599 4.470 -0.000 0.000 0.270 409 S C -0.367 174.215 174.600 -0.030 0.000 1.145 409 S CA -0.699 57.469 58.200 -0.052 0.000 0.852 409 S CB 1.333 64.521 63.200 -0.021 0.000 1.119 409 S HN 0.401 nan 8.310 nan 0.000 0.465 410 D N 1.710 122.115 120.400 0.008 0.000 2.349 410 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 410 D C 0.181 176.498 176.300 0.028 0.000 1.029 410 D CA 0.257 54.262 54.000 0.009 0.000 0.879 410 D CB 0.281 41.089 40.800 0.014 0.000 0.906 410 D HN 0.435 nan 8.370 nan 0.000 0.528 411 Q N 0.352 120.189 119.800 0.062 0.000 2.226 411 Q HA 0.413 4.753 4.340 -0.000 0.000 0.256 411 Q C -0.415 175.623 176.000 0.064 0.000 0.962 411 Q CA -0.752 55.120 55.803 0.115 0.000 0.887 411 Q CB 1.995 30.894 28.738 0.268 0.000 1.282 411 Q HN -0.014 nan 8.270 nan 0.000 0.449 412 R N 2.559 123.099 120.500 0.067 0.000 2.402 412 R HA 0.249 4.589 4.340 -0.000 0.000 0.331 412 R C -0.054 176.193 176.300 -0.088 0.000 1.040 412 R CA 0.282 56.381 56.100 -0.001 0.000 0.980 412 R CB -0.755 29.559 30.300 0.024 0.000 0.967 412 R HN 0.532 nan 8.270 nan 0.000 0.440 413 I N -1.940 118.517 120.570 -0.188 0.000 3.352 413 I HA 0.939 5.108 4.170 -0.000 0.000 0.316 413 I C -1.244 174.753 176.117 -0.201 0.000 1.214 413 I CA -1.418 59.687 61.300 -0.325 0.000 0.934 413 I CB 2.545 40.172 38.000 -0.623 0.000 1.310 413 I HN 0.521 nan 8.210 nan 0.000 0.475 414 A N 1.836 124.549 122.820 -0.179 0.000 2.597 414 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 414 A C -1.236 176.333 177.584 -0.025 0.000 1.057 414 A CA -0.615 51.370 52.037 -0.087 0.000 0.674 414 A CB 1.147 20.126 19.000 -0.035 0.000 1.278 414 A HN 0.578 nan 8.150 nan 0.000 0.416 415 I N 2.153 122.767 120.570 0.072 0.000 2.598 415 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 415 I C 0.087 176.315 176.117 0.185 0.000 1.140 415 I CA 0.451 61.853 61.300 0.171 0.000 1.420 415 I CB -0.040 38.175 38.000 0.357 0.000 1.387 415 I HN 0.660 nan 8.210 nan 0.000 0.553 416 D N 4.831 125.269 120.400 0.064 0.000 2.324 416 D HA 0.133 4.773 4.640 -0.000 0.000 0.212 416 D C 0.331 176.633 176.300 0.003 0.000 0.984 416 D CA 0.589 54.595 54.000 0.009 0.000 0.885 416 D CB 0.442 41.205 40.800 -0.062 0.000 0.996 416 D HN 0.359 nan 8.370 nan 0.000 0.505 417 L N -0.339 120.906 121.223 0.036 0.000 2.464 417 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 417 L C -1.943 175.028 176.870 0.169 0.000 0.965 417 L CA -0.929 53.952 54.840 0.068 0.000 0.833 417 L CB 2.167 44.241 42.059 0.025 0.000 1.296 417 L HN -0.102 nan 8.230 nan 0.000 0.405 418 F N 5.052 125.032 119.950 0.050 0.000 2.363 418 F HA 0.473 4.999 4.527 -0.001 0.000 0.366 418 F C -0.025 175.850 175.800 0.126 0.000 1.083 418 F CA -0.704 57.359 58.000 0.106 0.000 1.176 418 F CB 0.425 39.486 39.000 0.102 0.000 1.432 418 F HN 0.568 nan 8.300 nan 0.000 0.482 419 K N 4.248 124.820 120.400 0.287 0.000 2.312 419 K HA 0.124 4.444 4.320 -0.000 0.000 0.287 419 K C -1.314 175.510 176.600 0.372 0.000 1.062 419 K CA -0.280 56.184 56.287 0.296 0.000 0.934 419 K CB 0.367 32.979 32.500 0.187 0.000 1.027 419 K HN 0.663 nan 8.250 nan 0.000 0.478 420 H N 3.212 122.482 119.070 0.335 0.000 2.762 420 H HA 0.215 4.771 4.556 -0.000 0.000 0.310 420 H C -1.356 174.125 175.328 0.254 0.000 1.004 420 H CA -0.444 55.801 56.048 0.328 0.000 1.267 420 H CB 0.988 30.988 29.762 0.398 0.000 1.437 420 H HN 0.633 nan 8.280 nan 0.000 0.498 421 Q N 3.879 123.649 119.800 -0.049 0.000 2.394 421 Q HA 0.703 5.043 4.340 -0.000 0.000 0.273 421 Q C -1.256 174.736 176.000 -0.013 0.000 1.089 421 Q CA -0.897 54.905 55.803 -0.001 0.000 0.812 421 Q CB 2.041 30.806 28.738 0.045 0.000 1.353 421 Q HN 0.881 nan 8.270 nan 0.000 0.438 422 G N 0.998 109.874 108.800 0.126 0.000 2.556 422 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 422 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 422 G C -1.473 173.702 174.900 0.458 0.000 1.516 422 G CA -0.451 44.822 45.100 0.289 0.000 0.824 422 G HN 0.488 nan 8.290 nan 0.000 0.535 423 T N 0.593 115.381 114.554 0.391 0.000 2.900 423 T HA 0.726 5.075 4.350 -0.000 0.000 0.295 423 T C -0.843 173.842 174.700 -0.025 0.000 1.044 423 T CA -0.402 61.794 62.100 0.161 0.000 0.995 423 T CB 1.791 70.707 68.868 0.080 0.000 1.072 423 T HN 0.726 nan 8.240 nan 0.000 0.473 424 I N 1.839 122.193 120.570 -0.360 0.000 2.571 424 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 424 I C -1.183 174.731 176.117 -0.339 0.000 1.115 424 I CA -0.292 60.742 61.300 -0.444 0.000 1.045 424 I CB 1.708 39.221 38.000 -0.812 0.000 1.238 424 I HN 0.548 nan 8.210 nan 0.000 0.424 425 T N 6.588 120.956 114.554 -0.309 0.000 2.786 425 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 425 T C -0.674 173.778 174.700 -0.414 0.000 0.992 425 T CA -0.387 61.523 62.100 -0.317 0.000 0.954 425 T CB 1.673 70.414 68.868 -0.212 0.000 0.934 425 T HN 0.243 nan 8.240 nan 0.000 0.440 426 V N 5.805 125.342 119.914 -0.629 0.000 2.370 426 V HA 0.555 4.675 4.120 -0.000 0.000 0.283 426 V C -0.073 175.801 176.094 -0.367 0.000 1.023 426 V CA -0.737 61.220 62.300 -0.572 0.000 0.857 426 V CB 1.079 32.269 31.823 -1.055 0.000 0.985 426 V HN 0.991 nan 8.190 nan 0.000 0.443 427 N N 3.391 122.004 118.700 -0.145 0.000 3.439 427 N HA 0.322 5.061 4.740 -0.000 0.000 0.343 427 N C 0.479 176.052 175.510 0.106 0.000 1.597 427 N CA -0.769 52.234 53.050 -0.079 0.000 0.733 427 N CB 0.836 39.279 38.487 -0.074 0.000 1.973 427 N HN 0.206 nan 8.380 nan 0.000 0.646 428 E N -0.705 119.563 120.200 0.114 0.000 2.268 428 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 428 E C 0.932 177.825 176.600 0.490 0.000 0.995 428 E CA 1.068 57.658 56.400 0.317 0.000 0.836 428 E CB 0.038 29.886 29.700 0.247 0.000 0.763 428 E HN 0.696 nan 8.360 nan 0.000 0.491 429 E N -0.698 119.664 120.200 0.271 0.000 2.140 429 E HA 0.115 4.464 4.350 -0.000 0.000 0.191 429 E C 0.949 177.540 176.600 -0.015 0.000 0.973 429 E CA 1.063 57.561 56.400 0.164 0.000 0.829 429 E CB 0.325 30.044 29.700 0.031 0.000 0.781 429 E HN 0.169 nan 8.360 nan 0.000 0.466 430 G N -1.757 106.866 108.800 -0.294 0.000 2.579 430 G HA2 0.071 4.031 3.960 -0.000 0.000 0.080 430 G HA3 0.071 4.031 3.960 -0.000 0.000 0.080 430 G C -0.923 173.592 174.900 -0.640 0.000 1.040 430 G CA -0.133 44.360 45.100 -1.011 0.000 1.118 430 G HN 0.023 nan 8.290 nan 0.000 0.485 431 T N 0.856 115.086 114.554 -0.541 0.000 2.841 431 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 431 T C -0.093 174.308 174.700 -0.497 0.000 0.991 431 T CA 0.145 61.959 62.100 -0.476 0.000 0.966 431 T CB 1.641 70.231 68.868 -0.464 0.000 0.962 431 T HN 0.756 nan 8.240 nan 0.000 0.438 432 Q N 0.452 120.042 119.800 -0.349 0.000 2.494 432 Q HA -0.162 4.177 4.340 -0.000 0.000 0.272 432 Q C 0.183 176.055 176.000 -0.213 0.000 1.145 432 Q CA 0.793 56.442 55.803 -0.256 0.000 0.943 432 Q CB -1.681 26.862 28.738 -0.324 0.000 1.338 432 Q HN 0.963 nan 8.270 nan 0.000 0.492 433 A N -0.425 122.267 122.820 -0.213 0.000 2.407 433 A HA 0.526 4.846 4.320 -0.000 0.000 0.248 433 A C 1.182 178.709 177.584 -0.096 0.000 1.082 433 A CA 0.521 52.462 52.037 -0.160 0.000 0.785 433 A CB 0.399 19.308 19.000 -0.151 0.000 1.020 433 A HN 0.623 nan 8.150 nan 0.000 0.489 434 T N -2.061 112.450 114.554 -0.071 0.000 3.058 434 T HA 0.268 4.618 4.350 -0.000 0.000 0.278 434 T C 0.503 175.185 174.700 -0.029 0.000 0.974 434 T CA 0.594 62.667 62.100 -0.044 0.000 0.893 434 T CB -0.578 68.268 68.868 -0.037 0.000 1.138 434 T HN 0.968 nan 8.240 nan 0.000 0.529 435 T N 0.115 114.651 114.554 -0.029 0.000 2.950 435 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 435 T C -0.645 174.060 174.700 0.009 0.000 1.035 435 T CA -0.745 61.349 62.100 -0.010 0.000 1.028 435 T CB 2.019 70.879 68.868 -0.013 0.000 1.109 435 T HN 0.040 nan 8.240 nan 0.000 0.514 436 V N 1.115 121.045 119.914 0.026 0.000 2.604 436 V HA 0.585 4.705 4.120 -0.000 0.000 0.305 436 V C -0.120 176.016 176.094 0.070 0.000 1.043 436 V CA -0.782 61.550 62.300 0.053 0.000 0.888 436 V CB 2.147 34.001 31.823 0.050 0.000 0.995 436 V HN 1.141 nan 8.190 nan 0.000 0.429 437 T N 2.329 116.949 114.554 0.110 0.000 2.788 437 T HA 0.329 4.678 4.350 -0.000 0.000 0.296 437 T C 0.842 175.664 174.700 0.203 0.000 1.009 437 T CA -0.019 62.166 62.100 0.142 0.000 0.949 437 T CB 1.134 70.082 68.868 0.134 0.000 0.946 437 T HN 0.954 nan 8.240 nan 0.000 0.453 438 T N -0.035 114.611 114.554 0.154 0.000 3.001 438 T HA 0.199 4.549 4.350 -0.000 0.000 0.251 438 T C 1.123 175.894 174.700 0.117 0.000 1.040 438 T CA -0.219 61.957 62.100 0.127 0.000 0.985 438 T CB 0.083 68.997 68.868 0.076 0.000 1.011 438 T HN 0.395 nan 8.240 nan 0.000 0.509 439 V N 2.166 122.174 119.914 0.156 0.000 3.332 439 V HA 0.532 4.651 4.120 -0.000 0.000 0.305 439 V C 0.960 177.126 176.094 0.119 0.000 1.114 439 V CA 0.105 62.486 62.300 0.136 0.000 1.194 439 V CB 0.453 32.369 31.823 0.154 0.000 1.027 439 V HN 0.598 nan 8.190 nan 0.000 0.492 440 G N 3.352 112.171 108.800 0.032 0.000 2.395 440 G HA2 0.495 4.455 3.960 -0.000 0.000 0.283 440 G HA3 0.495 4.455 3.960 -0.000 0.000 0.283 440 G C -0.576 174.321 174.900 -0.004 0.000 1.178 440 G CA 0.251 45.280 45.100 -0.118 0.000 0.837 440 G HN 1.233 nan 8.290 nan 0.000 0.518 441 F N -1.324 118.627 119.950 0.002 0.000 3.142 441 F HA 0.415 4.942 4.527 -0.000 0.000 0.376 441 F C 0.264 176.050 175.800 -0.024 0.000 1.161 441 F CA -1.105 56.890 58.000 -0.008 0.000 0.988 441 F CB -0.552 38.445 39.000 -0.005 0.000 1.457 441 F HN 0.228 nan 8.300 nan 0.000 0.516 442 M N 4.209 123.728 119.600 -0.135 0.000 2.241 442 M HA 0.372 4.852 4.480 -0.000 0.000 0.335 442 M C -1.984 174.314 176.300 -0.004 0.000 1.122 442 M CA -1.464 53.826 55.300 -0.016 0.000 1.164 442 M CB 0.388 32.912 32.600 -0.126 0.000 1.459 442 M HN -0.092 nan 8.290 nan 0.000 0.461 443 P HA 0.078 nan 4.420 nan 0.000 0.272 443 P C 0.094 177.389 177.300 -0.008 0.000 1.240 443 P CA -0.392 62.709 63.100 0.002 0.000 0.791 443 P CB 0.815 32.516 31.700 0.001 0.000 0.978 444 L N 0.155 121.372 121.223 -0.009 0.000 2.109 444 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 444 L C 1.525 178.390 176.870 -0.007 0.000 1.086 444 L CA 1.720 56.553 54.840 -0.012 0.000 0.760 444 L CB -1.096 40.957 42.059 -0.011 0.000 0.910 444 L HN 0.597 nan 8.230 nan 0.000 0.437 445 S N -2.096 113.603 115.700 -0.001 0.000 2.632 445 S HA 0.774 5.244 4.470 -0.000 0.000 0.289 445 S C -0.324 174.283 174.600 0.013 0.000 1.115 445 S CA -0.215 57.987 58.200 0.004 0.000 0.889 445 S CB 2.188 65.388 63.200 0.000 0.000 1.116 445 S HN 0.175 nan 8.310 nan 0.000 0.486 446 T N -1.277 113.289 114.554 0.020 0.000 2.916 446 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 446 T C 0.424 175.143 174.700 0.031 0.000 1.031 446 T CA -0.670 61.450 62.100 0.033 0.000 0.993 446 T CB 1.712 70.612 68.868 0.053 0.000 1.045 446 T HN 0.783 nan 8.240 nan 0.000 0.454 447 Q N 1.723 121.542 119.800 0.032 0.000 2.230 447 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 447 Q C 0.654 176.675 176.000 0.035 0.000 0.963 447 Q CA 0.954 56.773 55.803 0.027 0.000 0.866 447 Q CB 0.067 28.819 28.738 0.022 0.000 0.931 447 Q HN 0.780 nan 8.270 nan 0.000 0.452 448 V N -3.366 116.577 119.914 0.048 0.000 3.182 448 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 448 V C -1.219 174.916 176.094 0.068 0.000 1.240 448 V CA -1.297 61.037 62.300 0.056 0.000 1.063 448 V CB 2.041 33.897 31.823 0.055 0.000 1.076 448 V HN 0.070 nan 8.190 nan 0.000 0.446 449 R N 0.708 121.254 120.500 0.078 0.000 2.626 449 R HA 0.604 4.944 4.340 -0.000 0.000 0.274 449 R C -2.713 173.659 176.300 0.120 0.000 1.031 449 R CA -0.432 55.712 56.100 0.075 0.000 0.898 449 R CB 2.333 32.664 30.300 0.051 0.000 1.222 449 R HN 0.889 nan 8.270 nan 0.000 0.455 450 F N 1.706 121.607 119.950 -0.082 0.000 2.562 450 F HA 0.411 4.938 4.527 -0.000 0.000 0.319 450 F C -0.982 174.746 175.800 -0.121 0.000 1.154 450 F CA -0.208 57.729 58.000 -0.104 0.000 0.931 450 F CB 2.234 41.147 39.000 -0.145 0.000 1.198 450 F HN 0.318 nan 8.300 nan 0.000 0.444 451 T N 5.771 119.888 114.554 -0.728 0.000 2.758 451 T HA 0.357 4.706 4.350 -0.000 0.000 0.285 451 T C -0.520 173.757 174.700 -0.705 0.000 0.981 451 T CA -0.483 61.289 62.100 -0.546 0.000 0.965 451 T CB 1.235 69.886 68.868 -0.362 0.000 0.927 451 T HN 0.301 nan 8.240 nan 0.000 0.448 452 V N 5.199 124.868 119.914 -0.409 0.000 2.326 452 V HA 0.145 4.265 4.120 -0.000 0.000 0.249 452 V C 0.599 176.612 176.094 -0.135 0.000 1.114 452 V CA -0.341 61.809 62.300 -0.249 0.000 1.028 452 V CB -0.351 31.345 31.823 -0.212 0.000 1.170 452 V HN 0.926 nan 8.190 nan 0.000 0.494 453 D N 3.785 124.032 120.400 -0.255 0.000 2.538 453 D HA 0.143 4.782 4.640 -0.000 0.000 0.231 453 D C 0.492 176.317 176.300 -0.792 0.000 1.229 453 D CA -0.384 53.413 54.000 -0.337 0.000 0.828 453 D CB 0.431 41.128 40.800 -0.172 0.000 1.035 453 D HN 0.618 nan 8.370 nan 0.000 0.495 454 R N -1.864 118.171 120.500 -0.775 0.000 2.752 454 R HA 0.566 4.905 4.340 -0.000 0.000 0.271 454 R C -3.321 172.847 176.300 -0.219 0.000 1.026 454 R CA -1.888 53.766 56.100 -0.743 0.000 0.901 454 R CB -0.254 29.864 30.300 -0.303 0.000 1.243 454 R HN -0.328 nan 8.270 nan 0.000 0.463 455 P HA -0.045 nan 4.420 nan 0.000 0.264 455 P C -1.175 176.272 177.300 0.245 0.000 1.173 455 P CA 0.510 63.725 63.100 0.191 0.000 0.761 455 P CB 0.069 31.832 31.700 0.105 0.000 0.794 456 F N 0.432 120.479 119.950 0.162 0.000 2.668 456 F HA 0.650 5.177 4.527 -0.000 0.000 0.309 456 F C -1.878 173.991 175.800 0.115 0.000 1.117 456 F CA -1.424 56.650 58.000 0.123 0.000 0.951 456 F CB 0.864 39.954 39.000 0.150 0.000 1.323 456 F HN -0.030 nan 8.300 nan 0.000 0.451 457 L N 2.491 123.898 121.223 0.307 0.000 2.334 457 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 457 L C -0.977 176.116 176.870 0.372 0.000 1.020 457 L CA -1.020 53.909 54.840 0.149 0.000 0.812 457 L CB 1.949 44.004 42.059 -0.007 0.000 1.264 457 L HN 0.795 nan 8.230 nan 0.000 0.439 458 F N 1.078 121.190 119.950 0.270 0.000 2.565 458 F HA 0.774 5.301 4.527 -0.000 0.000 0.313 458 F C -1.621 174.349 175.800 0.284 0.000 1.091 458 F CA -1.221 56.973 58.000 0.324 0.000 0.915 458 F CB 1.138 40.403 39.000 0.441 0.000 1.208 458 F HN 0.011 nan 8.300 nan 0.000 0.453 459 L N 4.598 126.097 121.223 0.460 0.000 2.385 459 L HA 0.555 4.895 4.340 -0.000 0.000 0.273 459 L C -0.606 176.500 176.870 0.394 0.000 0.990 459 L CA -1.167 53.866 54.840 0.321 0.000 0.821 459 L CB 1.823 44.082 42.059 0.332 0.000 1.279 459 L HN 0.706 nan 8.230 nan 0.000 0.412 460 I N 3.691 124.429 120.570 0.280 0.000 2.355 460 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 460 I C -0.945 175.156 176.117 -0.027 0.000 0.999 460 I CA -0.568 60.891 61.300 0.265 0.000 1.163 460 I CB 0.995 39.228 38.000 0.388 0.000 1.316 460 I HN 0.430 nan 8.210 nan 0.000 0.454 461 Y N 3.993 124.359 120.300 0.110 0.000 2.549 461 Y HA 0.397 4.946 4.550 -0.001 0.000 0.339 461 Y C 0.321 176.134 175.900 -0.145 0.000 1.053 461 Y CA -0.716 57.398 58.100 0.022 0.000 1.105 461 Y CB 1.562 40.099 38.460 0.128 0.000 1.258 461 Y HN 0.384 nan 8.280 nan 0.000 0.478 462 E N 1.822 122.052 120.200 0.049 0.000 2.102 462 E HA 0.160 4.509 4.350 -0.000 0.000 0.263 462 E C 0.137 176.753 176.600 0.027 0.000 0.894 462 E CA -0.217 56.119 56.400 -0.107 0.000 0.746 462 E CB 0.265 29.900 29.700 -0.108 0.000 1.129 462 E HN 0.771 nan 8.360 nan 0.000 0.416 463 H N 4.261 123.385 119.070 0.090 0.000 2.252 463 H HA -0.167 4.389 4.556 -0.000 0.000 0.292 463 H C 1.665 177.017 175.328 0.038 0.000 1.082 463 H CA 1.786 57.873 56.048 0.066 0.000 1.229 463 H CB -0.016 29.790 29.762 0.072 0.000 1.353 463 H HN 0.478 nan 8.280 nan 0.000 0.488 464 R N -0.203 120.403 120.500 0.178 0.000 2.119 464 R HA -0.136 4.203 4.340 -0.000 0.000 0.246 464 R C 2.233 178.564 176.300 0.053 0.000 1.146 464 R CA 2.253 58.411 56.100 0.097 0.000 0.962 464 R CB -0.398 29.952 30.300 0.084 0.000 0.863 464 R HN 0.562 nan 8.270 nan 0.000 0.442 465 T N -3.486 111.093 114.554 0.042 0.000 3.086 465 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 465 T C 0.674 175.386 174.700 0.021 0.000 1.074 465 T CA 0.241 62.346 62.100 0.008 0.000 0.988 465 T CB 0.475 69.331 68.868 -0.020 0.000 0.988 465 T HN 0.081 nan 8.240 nan 0.000 0.530 466 S N -0.080 115.662 115.700 0.069 0.000 3.587 466 S HA -0.182 4.288 4.470 -0.000 0.000 0.337 466 S C 0.529 175.253 174.600 0.207 0.000 1.119 466 S CA 0.546 58.805 58.200 0.099 0.000 0.976 466 S CB -2.638 60.569 63.200 0.011 0.000 0.922 466 S HN 0.933 nan 8.310 nan 0.000 0.503 467 C N 1.973 121.373 119.300 0.167 0.000 2.415 467 C HA 0.606 5.066 4.460 -0.000 0.000 0.369 467 C C 0.562 175.597 174.990 0.076 0.000 1.279 467 C CA -0.765 58.312 59.018 0.099 0.000 1.886 467 C CB -0.324 27.408 27.740 -0.014 0.000 2.468 467 C HN 0.544 nan 8.230 nan 0.000 0.553 468 L N 7.756 128.945 121.223 -0.058 0.000 2.363 468 L HA 0.270 4.610 4.340 -0.000 0.000 0.286 468 L C 0.524 177.211 176.870 -0.304 0.000 1.106 468 L CA 0.166 54.757 54.840 -0.416 0.000 0.859 468 L CB 0.364 42.173 42.059 -0.418 0.000 1.223 468 L HN 0.721 nan 8.230 nan 0.000 0.446 469 L N 5.277 126.289 121.223 -0.351 0.000 2.023 469 L HA 0.181 4.521 4.340 -0.000 0.000 0.205 469 L C 0.301 176.734 176.870 -0.729 0.000 1.073 469 L CA 1.471 55.987 54.840 -0.539 0.000 0.745 469 L CB -0.749 40.949 42.059 -0.603 0.000 0.900 469 L HN 0.409 nan 8.230 nan 0.000 0.435 470 F N -1.926 117.984 119.950 -0.067 0.000 2.603 470 F HA 0.628 5.155 4.527 -0.000 0.000 0.317 470 F C -0.027 175.784 175.800 0.017 0.000 1.066 470 F CA -0.856 57.163 58.000 0.032 0.000 0.941 470 F CB 1.681 40.855 39.000 0.289 0.000 1.291 470 F HN -0.239 nan 8.300 nan 0.000 0.472 471 M N 1.286 120.994 119.600 0.180 0.000 2.365 471 M HA 0.786 5.266 4.480 -0.000 0.000 0.287 471 M C -1.513 174.645 176.300 -0.237 0.000 1.154 471 M CA -0.060 55.191 55.300 -0.081 0.000 0.941 471 M CB 2.467 35.034 32.600 -0.055 0.000 1.704 471 M HN 0.785 nan 8.290 nan 0.000 0.479 472 G N 2.876 111.201 108.800 -0.791 0.000 2.623 472 G HA2 0.575 4.535 3.960 -0.000 0.000 0.290 472 G HA3 0.575 4.535 3.960 -0.000 0.000 0.290 472 G C -2.445 172.162 174.900 -0.489 0.000 1.437 472 G CA -0.850 43.900 45.100 -0.583 0.000 0.798 472 G HN 0.786 nan 8.290 nan 0.000 0.488 473 R N 0.421 120.868 120.500 -0.088 0.000 2.480 473 R HA 0.588 4.928 4.340 -0.000 0.000 0.306 473 R C -1.587 174.628 176.300 -0.141 0.000 0.958 473 R CA -0.513 55.549 56.100 -0.064 0.000 0.861 473 R CB 2.023 32.379 30.300 0.094 0.000 1.171 473 R HN 0.295 nan 8.270 nan 0.000 0.445 474 V N 5.088 124.753 119.914 -0.415 0.000 2.275 474 V HA 0.273 4.393 4.120 -0.000 0.000 0.272 474 V C 0.901 176.736 176.094 -0.431 0.000 1.028 474 V CA -0.067 61.867 62.300 -0.610 0.000 0.810 474 V CB 0.842 31.893 31.823 -1.287 0.000 1.043 474 V HN 0.973 nan 8.190 nan 0.000 0.453 475 A N 3.948 126.662 122.820 -0.177 0.000 2.021 475 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 475 A C 1.051 178.655 177.584 0.034 0.000 1.163 475 A CA 0.756 52.786 52.037 -0.012 0.000 0.676 475 A CB 0.025 19.048 19.000 0.038 0.000 0.818 475 A HN 0.622 nan 8.150 nan 0.000 0.453 476 N N -0.863 117.767 118.700 -0.116 0.000 2.664 476 N HA 0.183 4.922 4.740 -0.000 0.000 0.268 476 N C -2.797 172.537 175.510 -0.293 0.000 1.222 476 N CA -1.364 51.577 53.050 -0.182 0.000 0.805 476 N CB 1.639 40.109 38.487 -0.028 0.000 1.399 476 N HN -0.100 nan 8.380 nan 0.000 0.547 477 P HA -0.081 nan 4.420 nan 0.000 0.229 477 P C 0.746 177.957 177.300 -0.149 0.000 1.150 477 P CA 0.868 63.774 63.100 -0.324 0.000 0.765 477 P CB 0.208 31.663 31.700 -0.409 0.000 0.783 478 S N -2.232 113.379 115.700 -0.149 0.000 2.556 478 S HA 0.177 4.646 4.470 -0.000 0.000 0.216 478 S C 0.901 175.479 174.600 -0.035 0.000 0.970 478 S CA -0.557 57.601 58.200 -0.071 0.000 0.912 478 S CB -0.130 63.032 63.200 -0.062 0.000 0.790 478 S HN 0.062 nan 8.310 nan 0.000 0.504 479 R N 1.468 121.948 120.500 -0.035 0.000 2.787 479 R HA 0.621 4.960 4.340 -0.000 0.000 0.271 479 R C 0.006 176.311 176.300 0.007 0.000 0.993 479 R CA -0.334 55.766 56.100 -0.001 0.000 0.993 479 R CB 1.528 31.842 30.300 0.023 0.000 1.155 479 R HN 0.397 nan 8.270 nan 0.000 0.486 480 S N 0.000 115.712 115.700 0.020 0.000 2.498 480 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 480 S CA 0.000 58.217 58.200 0.028 0.000 1.107 480 S CB 0.000 63.212 63.200 0.020 0.000 0.593 480 S HN 0.000 nan 8.310 nan 0.000 0.517