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 1k0c_1_C DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELXXXXX XXXXXXXXXX XQSRFFDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRGE 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.664 174.600 0.106 0.000 1.055 100 S CA 0.000 58.248 58.200 0.079 0.000 1.107 100 S CB 0.000 63.245 63.200 0.076 0.000 0.593 101 R N 0.845 121.412 120.500 0.112 0.000 1.384 101 R HA -0.261 4.077 4.340 -0.004 0.000 0.053 101 R C 0.885 177.315 176.300 0.217 0.000 0.951 101 R CA 2.416 58.594 56.100 0.130 0.000 1.970 101 R CB -1.973 28.383 30.300 0.093 0.000 0.294 101 R HN 0.445 nan 8.270 nan 0.000 0.723 102 I N 1.540 122.261 120.570 0.251 0.000 2.286 102 I HA -0.158 4.009 4.170 -0.004 0.000 0.248 102 I C 2.213 178.673 176.117 0.571 0.000 1.115 102 I CA 2.229 63.787 61.300 0.429 0.000 1.392 102 I CB -1.531 36.708 38.000 0.398 0.000 1.065 102 I HN 0.383 nan 8.210 nan 0.000 0.418 103 T N 0.702 115.465 114.554 0.349 0.000 2.833 103 T HA -0.203 4.144 4.350 -0.004 0.000 0.269 103 T C 1.955 176.826 174.700 0.285 0.000 1.054 103 T CA 1.440 63.713 62.100 0.289 0.000 1.135 103 T CB -0.091 68.864 68.868 0.145 0.000 0.869 103 T HN 0.344 nan 8.240 nan 0.000 0.466 104 K N 0.479 121.020 120.400 0.235 0.000 2.025 104 K HA -0.069 4.248 4.320 -0.004 0.000 0.207 104 K C 2.061 178.755 176.600 0.157 0.000 1.049 104 K CA 1.057 57.442 56.287 0.163 0.000 0.933 104 K CB -0.354 32.222 32.500 0.128 0.000 0.714 104 K HN 0.312 nan 8.250 nan 0.000 0.438 105 F N 0.825 120.839 119.950 0.105 0.000 2.154 105 F HA -0.185 4.339 4.527 -0.005 0.000 0.301 105 F C 1.387 177.159 175.800 -0.048 0.000 1.087 105 F CA 1.443 59.443 58.000 0.000 0.000 1.274 105 F CB -0.396 38.577 39.000 -0.044 0.000 1.009 105 F HN -0.007 nan 8.300 nan 0.000 0.485 106 F N 0.458 120.281 119.950 -0.211 0.000 2.365 106 F HA -0.126 4.398 4.527 -0.005 0.000 0.300 106 F C 2.189 177.850 175.800 -0.232 0.000 1.090 106 F CA 0.960 58.788 58.000 -0.286 0.000 1.408 106 F CB -0.386 38.621 39.000 0.011 0.000 1.060 106 F HN 0.064 nan 8.300 nan 0.000 0.534 107 Q N -0.001 119.789 119.800 -0.017 0.000 2.425 107 Q HA 0.028 4.365 4.340 -0.004 0.000 0.204 107 Q C 0.402 176.340 176.000 -0.104 0.000 0.933 107 Q CA 0.656 56.444 55.803 -0.026 0.000 0.939 107 Q CB -0.001 28.747 28.738 0.016 0.000 1.044 107 Q HN 0.516 nan 8.270 nan 0.000 0.513 108 E N 0.549 120.621 120.200 -0.213 0.000 2.995 108 E HA 0.150 4.497 4.350 -0.004 0.000 0.203 108 E C -0.504 175.882 176.600 -0.357 0.000 0.980 108 E CA -0.156 56.115 56.400 -0.216 0.000 1.172 108 E CB 0.636 30.260 29.700 -0.126 0.000 1.088 108 E HN 0.260 nan 8.360 nan 0.000 0.463 109 Q N 2.623 122.131 119.800 -0.486 0.000 2.364 109 Q HA 0.116 4.454 4.340 -0.004 0.000 0.267 109 Q C -1.898 173.863 176.000 -0.399 0.000 0.999 109 Q CA -1.072 54.389 55.803 -0.569 0.000 0.886 109 Q CB 0.369 28.839 28.738 -0.447 0.000 1.243 109 Q HN 0.131 nan 8.270 nan 0.000 0.415 110 P HA 0.039 nan 4.420 nan 0.000 0.277 110 P C -0.161 176.935 177.300 -0.341 0.000 1.271 110 P CA -0.325 62.553 63.100 -0.370 0.000 0.795 110 P CB 0.859 32.352 31.700 -0.345 0.000 1.101 111 L N -0.898 120.223 121.223 -0.170 0.000 2.416 111 L HA 0.194 4.532 4.340 -0.004 0.000 0.216 111 L C 1.119 177.973 176.870 -0.027 0.000 1.098 111 L CA 1.419 56.214 54.840 -0.075 0.000 0.840 111 L CB -0.517 41.513 42.059 -0.049 0.000 0.981 111 L HN 0.355 nan 8.230 nan 0.000 0.462 112 E N -1.611 118.562 120.200 -0.046 0.000 2.339 112 E HA 0.624 4.971 4.350 -0.004 0.000 0.262 112 E C 0.137 176.742 176.600 0.009 0.000 0.934 112 E CA -0.033 56.362 56.400 -0.008 0.000 0.802 112 E CB 1.540 31.244 29.700 0.006 0.000 1.275 112 E HN 0.017 nan 8.360 nan 0.000 0.427 113 G N 0.017 108.799 108.800 -0.031 0.000 2.568 113 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.222 113 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.222 113 G C -1.476 173.271 174.900 -0.255 0.000 1.321 113 G CA -0.460 44.652 45.100 0.020 0.000 0.893 113 G HN 0.348 nan 8.290 nan 0.000 0.569 114 Y N -0.937 119.569 120.300 0.343 0.000 2.534 114 Y HA 0.677 5.224 4.550 -0.005 0.000 0.345 114 Y C 0.359 176.396 175.900 0.228 0.000 1.031 114 Y CA -0.491 57.728 58.100 0.199 0.000 1.022 114 Y CB 2.471 40.970 38.460 0.064 0.000 1.292 114 Y HN 0.601 nan 8.280 nan 0.000 0.459 115 T N 4.698 119.386 114.554 0.222 0.000 2.815 115 T HA 0.381 4.729 4.350 -0.004 0.000 0.289 115 T C -1.383 173.246 174.700 -0.119 0.000 1.000 115 T CA -0.524 61.608 62.100 0.054 0.000 0.958 115 T CB 0.551 69.492 68.868 0.122 0.000 0.944 115 T HN 0.425 nan 8.240 nan 0.000 0.442 116 L N 5.160 126.252 121.223 -0.218 0.000 2.287 116 L HA 0.609 4.946 4.340 -0.004 0.000 0.287 116 L C -1.406 175.227 176.870 -0.395 0.000 1.022 116 L CA -0.571 54.143 54.840 -0.210 0.000 0.814 116 L CB 0.370 42.283 42.059 -0.243 0.000 1.217 116 L HN 0.530 nan 8.230 nan 0.000 0.420 117 F N 3.893 123.789 119.950 -0.091 0.000 2.404 117 F HA 0.514 5.037 4.527 -0.005 0.000 0.345 117 F C 0.797 176.552 175.800 -0.074 0.000 1.110 117 F CA 0.163 58.117 58.000 -0.076 0.000 1.130 117 F CB 1.750 40.863 39.000 0.189 0.000 1.129 117 F HN 0.584 nan 8.300 nan 0.000 0.500 118 S N 1.664 117.341 115.700 -0.038 0.000 2.843 118 S HA 0.570 5.037 4.470 -0.004 0.000 0.301 118 S C -2.067 172.623 174.600 0.150 0.000 1.206 118 S CA -0.555 57.653 58.200 0.013 0.000 0.875 118 S CB 1.185 64.261 63.200 -0.206 0.000 1.248 118 S HN 0.733 nan 8.310 nan 0.000 0.555 119 H N -0.152 118.982 119.070 0.107 0.000 2.851 119 H HA 0.564 5.117 4.556 -0.005 0.000 0.372 119 H C 0.848 176.217 175.328 0.067 0.000 1.158 119 H CA -0.584 55.471 56.048 0.011 0.000 1.159 119 H CB 1.301 30.901 29.762 -0.270 0.000 1.757 119 H HN 0.580 nan 8.280 nan 0.000 0.546 120 R N 1.233 121.320 120.500 -0.689 0.000 2.211 120 R HA -0.095 4.242 4.340 -0.004 0.000 0.240 120 R C 0.559 176.894 176.300 0.057 0.000 1.144 120 R CA 1.601 57.398 56.100 -0.505 0.000 0.992 120 R CB 0.023 29.868 30.300 -0.757 0.000 0.869 120 R HN 0.561 nan 8.270 nan 0.000 0.462 121 S N -1.398 114.477 115.700 0.291 0.000 2.855 121 S HA 0.396 4.863 4.470 -0.004 0.000 0.249 121 S C 0.030 174.801 174.600 0.286 0.000 1.033 121 S CA -0.628 57.748 58.200 0.294 0.000 1.038 121 S CB 1.225 64.560 63.200 0.224 0.000 0.960 121 S HN 0.195 nan 8.310 nan 0.000 0.548 122 A N 2.653 125.680 122.820 0.344 0.000 2.294 122 A HA 0.689 5.007 4.320 -0.004 0.000 0.316 122 A C -1.587 176.057 177.584 0.100 0.000 1.359 122 A CA -1.700 50.458 52.037 0.203 0.000 0.956 122 A CB 0.462 19.619 19.000 0.262 0.000 1.155 122 A HN 0.283 nan 8.150 nan 0.000 0.544 123 P HA -0.172 nan 4.420 nan 0.000 0.216 123 P C 1.308 178.436 177.300 -0.287 0.000 1.150 123 P CA 1.098 63.856 63.100 -0.570 0.000 0.843 123 P CB 0.231 30.823 31.700 -1.847 0.000 0.787 124 N N -0.403 118.239 118.700 -0.097 0.000 2.037 124 N HA -0.144 4.594 4.740 -0.004 0.000 0.196 124 N C 1.999 177.553 175.510 0.074 0.000 1.034 124 N CA 2.057 55.207 53.050 0.166 0.000 0.861 124 N CB -1.252 37.388 38.487 0.255 0.000 1.039 124 N HN 0.145 nan 8.380 nan 0.000 0.427 125 G N -0.539 108.278 108.800 0.028 0.000 2.402 125 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.216 125 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.216 125 G C 1.345 176.133 174.900 -0.186 0.000 1.162 125 G CA 0.199 45.244 45.100 -0.092 0.000 0.777 125 G HN 0.227 nan 8.290 nan 0.000 0.539 126 F N 1.074 121.011 119.950 -0.022 0.000 2.269 126 F HA 0.052 4.576 4.527 -0.005 0.000 0.301 126 F C 2.511 178.276 175.800 -0.058 0.000 1.082 126 F CA 1.376 59.354 58.000 -0.036 0.000 1.360 126 F CB 0.004 38.971 39.000 -0.056 0.000 1.041 126 F HN 0.117 nan 8.300 nan 0.000 0.512 127 K N 0.225 120.672 120.400 0.079 0.000 2.057 127 K HA -0.124 4.193 4.320 -0.004 0.000 0.206 127 K C 2.019 178.604 176.600 -0.026 0.000 1.050 127 K CA 1.283 57.595 56.287 0.041 0.000 0.935 127 K CB -0.219 32.325 32.500 0.073 0.000 0.715 127 K HN 0.109 nan 8.250 nan 0.000 0.439 128 V N 1.165 121.034 119.914 -0.074 0.000 2.358 128 V HA -0.192 3.925 4.120 -0.004 0.000 0.246 128 V C 2.383 178.331 176.094 -0.244 0.000 1.047 128 V CA 1.875 64.079 62.300 -0.159 0.000 1.035 128 V CB -0.439 31.278 31.823 -0.177 0.000 0.658 128 V HN 0.493 nan 8.190 nan 0.000 0.452 129 A N -0.188 122.492 122.820 -0.232 0.000 1.933 129 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 129 A C 2.183 179.717 177.584 -0.083 0.000 1.175 129 A CA 1.790 53.672 52.037 -0.257 0.000 0.628 129 A CB -0.514 18.444 19.000 -0.071 0.000 0.814 129 A HN 0.492 nan 8.150 nan 0.000 0.444 130 I N -0.488 120.074 120.570 -0.013 0.000 2.127 130 I HA -0.247 3.920 4.170 -0.004 0.000 0.241 130 I C 2.390 178.484 176.117 -0.038 0.000 1.075 130 I CA 1.479 62.783 61.300 0.008 0.000 1.334 130 I CB -0.355 37.655 38.000 0.016 0.000 1.040 130 I HN 0.176 nan 8.210 nan 0.000 0.405 131 V N 0.388 120.256 119.914 -0.077 0.000 2.307 131 V HA -0.271 3.846 4.120 -0.004 0.000 0.245 131 V C 2.395 178.441 176.094 -0.080 0.000 1.045 131 V CA 1.327 63.572 62.300 -0.092 0.000 1.024 131 V CB -0.546 31.208 31.823 -0.114 0.000 0.651 131 V HN 0.298 nan 8.190 nan 0.000 0.449 132 L N 0.224 121.355 121.223 -0.154 0.000 2.013 132 L HA -0.184 4.153 4.340 -0.004 0.000 0.212 132 L C 2.599 179.515 176.870 0.077 0.000 1.073 132 L CA 2.151 56.907 54.840 -0.140 0.000 0.753 132 L CB -1.073 40.614 42.059 -0.620 0.000 0.890 132 L HN 0.328 nan 8.230 nan 0.000 0.432 133 S N -1.032 114.715 115.700 0.078 0.000 2.355 133 S HA -0.133 4.334 4.470 -0.004 0.000 0.222 133 S C 1.750 176.351 174.600 0.002 0.000 1.031 133 S CA 0.872 59.140 58.200 0.113 0.000 0.993 133 S CB -0.195 63.082 63.200 0.127 0.000 0.859 133 S HN 0.441 nan 8.310 nan 0.000 0.453 134 E N 1.197 121.373 120.200 -0.039 0.000 2.160 134 E HA -0.077 4.270 4.350 -0.004 0.000 0.195 134 E C 1.625 178.118 176.600 -0.178 0.000 0.991 134 E CA 0.791 57.132 56.400 -0.099 0.000 0.810 134 E CB -0.271 29.359 29.700 -0.116 0.000 0.742 134 E HN 0.488 nan 8.360 nan 0.000 0.466 135 L N -0.422 120.685 121.223 -0.193 0.000 2.612 135 L HA 0.143 4.480 4.340 -0.004 0.000 0.230 135 L C 1.298 177.917 176.870 -0.418 0.000 1.140 135 L CA 0.340 54.941 54.840 -0.398 0.000 0.896 135 L CB -0.171 41.731 42.059 -0.262 0.000 1.065 135 L HN 0.167 nan 8.230 nan 0.000 0.447 136 G N 0.149 108.802 108.800 -0.245 0.000 2.153 136 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.252 136 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.252 136 G C 0.149 174.819 174.900 -0.383 0.000 0.994 136 G CA -0.198 44.744 45.100 -0.264 0.000 0.698 136 G HN 0.250 nan 8.290 nan 0.000 0.521 137 F N 1.286 121.166 119.950 -0.117 0.000 2.429 137 F HA 0.421 4.943 4.527 -0.007 0.000 0.348 137 F C 1.310 177.079 175.800 -0.052 0.000 1.109 137 F CA -0.469 57.485 58.000 -0.078 0.000 1.232 137 F CB 0.642 39.521 39.000 -0.202 0.000 1.157 137 F HN 0.083 nan 8.300 nan 0.000 0.564 138 H N 3.403 122.781 119.070 0.513 0.000 2.517 138 H HA 0.293 4.846 4.556 -0.004 0.000 0.317 138 H C -0.866 174.723 175.328 0.436 0.000 1.080 138 H CA -0.295 55.942 56.048 0.315 0.000 1.301 138 H CB 0.820 30.699 29.762 0.195 0.000 1.425 138 H HN 0.683 nan 8.280 nan 0.000 0.471 139 Y N 0.488 120.949 120.300 0.269 0.000 2.638 139 Y HA 0.419 4.967 4.550 -0.004 0.000 0.335 139 Y C -1.263 174.677 175.900 0.067 0.000 1.155 139 Y CA -1.211 57.007 58.100 0.197 0.000 1.046 139 Y CB 1.326 39.871 38.460 0.142 0.000 1.303 139 Y HN 0.327 nan 8.280 nan 0.000 0.460 140 N N 0.400 119.174 118.700 0.125 0.000 2.335 140 N HA 0.548 5.285 4.740 -0.004 0.000 0.304 140 N C -1.447 174.022 175.510 -0.068 0.000 1.135 140 N CA -0.633 52.385 53.050 -0.052 0.000 0.817 140 N CB 2.444 40.885 38.487 -0.076 0.000 1.294 140 N HN 0.757 nan 8.380 nan 0.000 0.497 141 T N 1.409 115.826 114.554 -0.228 0.000 2.823 141 T HA 0.540 4.888 4.350 -0.004 0.000 0.279 141 T C 0.196 174.486 174.700 -0.684 0.000 0.998 141 T CA -0.385 61.425 62.100 -0.483 0.000 0.994 141 T CB 0.938 69.439 68.868 -0.612 0.000 0.960 141 T HN 0.254 nan 8.240 nan 0.000 0.448 142 I N 3.405 123.485 120.570 -0.816 0.000 2.382 142 I HA 0.376 4.543 4.170 -0.004 0.000 0.286 142 I C -0.777 174.997 176.117 -0.572 0.000 1.002 142 I CA -0.738 60.153 61.300 -0.683 0.000 1.135 142 I CB 1.041 38.542 38.000 -0.831 0.000 1.288 142 I HN 0.552 nan 8.210 nan 0.000 0.448 143 F N 6.408 126.221 119.950 -0.229 0.000 2.420 143 F HA 0.381 4.905 4.527 -0.004 0.000 0.352 143 F C 0.309 175.986 175.800 -0.205 0.000 1.108 143 F CA -0.448 57.412 58.000 -0.232 0.000 1.162 143 F CB 0.780 39.614 39.000 -0.277 0.000 1.118 143 F HN 0.166 nan 8.300 nan 0.000 0.510 144 L N 3.175 124.388 121.223 -0.016 0.000 2.334 144 L HA 0.280 4.617 4.340 -0.004 0.000 0.277 144 L C -0.111 176.656 176.870 -0.171 0.000 1.075 144 L CA -0.632 54.160 54.840 -0.079 0.000 0.804 144 L CB 1.037 43.044 42.059 -0.086 0.000 1.174 144 L HN 0.531 nan 8.230 nan 0.000 0.438 145 D N 2.410 122.729 120.400 -0.136 0.000 2.396 145 D HA 0.157 4.794 4.640 -0.004 0.000 0.225 145 D C 0.858 177.102 176.300 -0.095 0.000 1.121 145 D CA -0.190 53.725 54.000 -0.141 0.000 0.853 145 D CB 0.765 41.511 40.800 -0.090 0.000 1.043 145 D HN 0.341 nan 8.370 nan 0.000 0.500 146 F N 2.380 122.252 119.950 -0.130 0.000 2.069 146 F HA -0.258 4.266 4.527 -0.005 0.000 0.298 146 F C 2.044 177.673 175.800 -0.286 0.000 1.113 146 F CA 0.487 58.265 58.000 -0.371 0.000 1.214 146 F CB -0.073 38.792 39.000 -0.224 0.000 0.978 146 F HN 0.310 nan 8.300 nan 0.000 0.474 147 N N 0.440 119.177 118.700 0.061 0.000 2.192 147 N HA -0.155 4.582 4.740 -0.004 0.000 0.188 147 N C 1.220 176.722 175.510 -0.014 0.000 1.013 147 N CA 0.905 53.965 53.050 0.016 0.000 0.863 147 N CB -0.333 38.163 38.487 0.016 0.000 0.990 147 N HN 0.096 nan 8.380 nan 0.000 0.430 148 L N -0.555 120.647 121.223 -0.035 0.000 2.612 148 L HA 0.283 4.621 4.340 -0.004 0.000 0.230 148 L C 1.240 178.083 176.870 -0.044 0.000 1.140 148 L CA 0.164 54.985 54.840 -0.032 0.000 0.896 148 L CB -0.699 41.341 42.059 -0.030 0.000 1.065 148 L HN 0.201 nan 8.230 nan 0.000 0.447 149 G N -0.403 108.337 108.800 -0.099 0.000 2.283 149 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.280 149 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.280 149 G C 1.079 175.949 174.900 -0.051 0.000 1.029 149 G CA 0.695 45.739 45.100 -0.094 0.000 0.840 149 G HN 0.482 nan 8.290 nan 0.000 0.505 150 E N -0.662 119.464 120.200 -0.123 0.000 2.204 150 E HA -0.146 4.202 4.350 -0.004 0.000 0.195 150 E C 1.903 178.487 176.600 -0.026 0.000 0.990 150 E CA 1.161 57.530 56.400 -0.053 0.000 0.821 150 E CB -0.251 29.406 29.700 -0.071 0.000 0.750 150 E HN 1.032 nan 8.360 nan 0.000 0.477 151 H N -0.844 118.206 119.070 -0.034 0.000 2.562 151 H HA 0.181 4.734 4.556 -0.004 0.000 0.272 151 H C 1.374 176.783 175.328 0.136 0.000 1.019 151 H CA -0.072 55.920 56.048 -0.093 0.000 1.160 151 H CB 0.098 29.873 29.762 0.021 0.000 1.334 151 H HN -0.041 nan 8.280 nan 0.000 0.611 152 R N 0.567 121.282 120.500 0.359 0.000 2.509 152 R HA 0.307 4.644 4.340 -0.004 0.000 0.297 152 R C 0.275 176.657 176.300 0.137 0.000 0.951 152 R CA 0.066 56.295 56.100 0.215 0.000 1.103 152 R CB 1.070 31.478 30.300 0.181 0.000 1.283 152 R HN 0.193 nan 8.270 nan 0.000 0.534 153 A N 2.854 125.761 122.820 0.144 0.000 2.561 153 A HA 0.076 4.393 4.320 -0.004 0.000 0.234 153 A C -1.288 176.334 177.584 0.063 0.000 1.055 153 A CA -0.849 51.246 52.037 0.096 0.000 0.756 153 A CB 0.104 19.173 19.000 0.115 0.000 0.986 153 A HN 0.017 nan 8.150 nan 0.000 0.505 154 P HA -0.204 nan 4.420 nan 0.000 0.216 154 P C 0.839 178.067 177.300 -0.120 0.000 1.153 154 P CA 1.637 64.705 63.100 -0.054 0.000 0.858 154 P CB 0.194 31.858 31.700 -0.059 0.000 0.789 155 E N -1.019 119.086 120.200 -0.158 0.000 2.085 155 E HA -0.168 4.179 4.350 -0.004 0.000 0.194 155 E C 1.839 178.236 176.600 -0.338 0.000 0.994 155 E CA 1.044 57.199 56.400 -0.409 0.000 0.801 155 E CB -1.010 28.362 29.700 -0.546 0.000 0.743 155 E HN 0.218 nan 8.360 nan 0.000 0.453 156 F N 0.184 120.001 119.950 -0.222 0.000 2.084 156 F HA -0.138 4.387 4.527 -0.004 0.000 0.296 156 F C 2.250 177.915 175.800 -0.226 0.000 1.111 156 F CA 1.245 59.124 58.000 -0.202 0.000 1.224 156 F CB -0.630 38.298 39.000 -0.121 0.000 0.991 156 F HN -0.011 nan 8.300 nan 0.000 0.471 157 V N -0.445 119.323 119.914 -0.243 0.000 2.982 157 V HA -0.210 3.907 4.120 -0.004 0.000 0.265 157 V C 1.898 177.742 176.094 -0.417 0.000 1.122 157 V CA 2.443 64.521 62.300 -0.369 0.000 1.143 157 V CB -0.906 30.801 31.823 -0.193 0.000 0.726 157 V HN 0.410 nan 8.190 nan 0.000 0.507 158 S N -0.457 115.029 115.700 -0.355 0.000 2.461 158 S HA -0.013 4.454 4.470 -0.004 0.000 0.228 158 S C 1.730 176.138 174.600 -0.320 0.000 1.005 158 S CA 1.322 59.343 58.200 -0.299 0.000 0.942 158 S CB 0.398 63.444 63.200 -0.258 0.000 0.776 158 S HN 0.556 nan 8.310 nan 0.000 0.514 159 V N 1.580 121.234 119.914 -0.432 0.000 2.331 159 V HA 0.127 4.244 4.120 -0.004 0.000 0.242 159 V C 0.694 176.460 176.094 -0.546 0.000 1.034 159 V CA 0.901 62.959 62.300 -0.403 0.000 1.027 159 V CB -0.329 31.202 31.823 -0.488 0.000 0.667 159 V HN 0.405 nan 8.190 nan 0.000 0.457 160 N N 0.265 118.453 118.700 -0.853 0.000 2.491 160 N HA 0.272 5.010 4.740 -0.004 0.000 0.274 160 N C -1.995 172.981 175.510 -0.890 0.000 1.023 160 N CA -2.166 50.336 53.050 -0.914 0.000 0.902 160 N CB 2.235 40.344 38.487 -0.630 0.000 1.267 160 N HN -0.032 nan 8.380 nan 0.000 0.503 161 P HA -0.102 nan 4.420 nan 0.000 0.222 161 P C 0.510 177.481 177.300 -0.549 0.000 1.147 161 P CA 1.005 63.674 63.100 -0.719 0.000 0.790 161 P CB 0.399 31.663 31.700 -0.725 0.000 0.780 162 N N 0.023 118.359 118.700 -0.606 0.000 2.467 162 N HA 0.023 4.761 4.740 -0.004 0.000 0.184 162 N C 0.308 175.699 175.510 -0.197 0.000 1.106 162 N CA 0.573 53.451 53.050 -0.285 0.000 0.892 162 N CB -0.202 38.228 38.487 -0.095 0.000 0.969 162 N HN -0.139 nan 8.380 nan 0.000 0.454 163 A N 0.683 123.371 122.820 -0.219 0.000 2.687 163 A HA -0.192 4.125 4.320 -0.004 0.000 0.299 163 A C -0.323 177.292 177.584 0.052 0.000 1.497 163 A CA 0.960 52.971 52.037 -0.043 0.000 0.751 163 A CB -1.318 17.605 19.000 -0.130 0.000 1.048 163 A HN 0.426 nan 8.150 nan 0.000 0.464 164 R N -1.458 119.144 120.500 0.170 0.000 2.817 164 R HA 0.729 5.066 4.340 -0.004 0.000 0.268 164 R C -0.123 176.394 176.300 0.362 0.000 1.027 164 R CA -0.007 56.200 56.100 0.178 0.000 0.928 164 R CB 1.703 32.038 30.300 0.057 0.000 1.228 164 R HN 0.982 nan 8.270 nan 0.000 0.469 165 V N -1.002 119.119 119.914 0.346 0.000 2.881 165 V HA 0.699 4.817 4.120 -0.004 0.000 0.316 165 V C -2.204 174.047 176.094 0.262 0.000 1.070 165 V CA -2.054 60.468 62.300 0.369 0.000 0.976 165 V CB 1.742 33.804 31.823 0.398 0.000 1.038 165 V HN 0.625 nan 8.190 nan 0.000 0.446 166 P HA 0.633 nan 4.420 nan 0.000 0.276 166 P C -0.788 176.651 177.300 0.231 0.000 1.252 166 P CA -0.262 62.956 63.100 0.196 0.000 0.802 166 P CB 1.735 33.485 31.700 0.083 0.000 1.035 167 A N 1.414 124.400 122.820 0.277 0.000 2.488 167 A HA 0.636 4.954 4.320 -0.004 0.000 0.298 167 A C -1.687 176.060 177.584 0.273 0.000 1.044 167 A CA -0.590 51.600 52.037 0.256 0.000 0.693 167 A CB 1.231 20.360 19.000 0.216 0.000 1.272 167 A HN 0.515 nan 8.150 nan 0.000 0.402 168 L N 2.321 123.637 121.223 0.155 0.000 2.381 168 L HA 0.771 5.109 4.340 -0.004 0.000 0.268 168 L C -1.281 175.637 176.870 0.081 0.000 0.997 168 L CA -0.380 54.523 54.840 0.104 0.000 0.818 168 L CB 1.619 43.672 42.059 -0.009 0.000 1.310 168 L HN 0.615 nan 8.230 nan 0.000 0.416 169 I N 3.842 124.445 120.570 0.054 0.000 2.355 169 I HA 0.265 4.432 4.170 -0.004 0.000 0.288 169 I C -0.726 175.227 176.117 -0.273 0.000 0.999 169 I CA -0.524 60.711 61.300 -0.108 0.000 1.163 169 I CB 1.497 39.398 38.000 -0.165 0.000 1.316 169 I HN 0.535 nan 8.210 nan 0.000 0.454 170 D N 6.451 126.745 120.400 -0.176 0.000 2.483 170 D HA 0.067 4.704 4.640 -0.004 0.000 0.220 170 D C 1.309 177.462 176.300 -0.245 0.000 1.173 170 D CA -0.050 53.835 54.000 -0.192 0.000 0.964 170 D CB 0.432 41.245 40.800 0.022 0.000 1.046 170 D HN 0.439 nan 8.370 nan 0.000 0.517 171 H N 2.326 121.300 119.070 -0.161 0.000 2.353 171 H HA -0.137 4.417 4.556 -0.004 0.000 0.298 171 H C 1.898 177.166 175.328 -0.100 0.000 1.103 171 H CA 1.504 57.494 56.048 -0.098 0.000 1.293 171 H CB -0.221 29.486 29.762 -0.091 0.000 1.372 171 H HN 0.531 nan 8.280 nan 0.000 0.501 172 G N 0.448 109.216 108.800 -0.053 0.000 2.462 172 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.220 172 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.220 172 G C 1.208 176.109 174.900 0.002 0.000 1.121 172 G CA 0.344 45.425 45.100 -0.031 0.000 0.758 172 G HN 0.292 nan 8.290 nan 0.000 0.559 173 M N 1.654 121.255 119.600 0.002 0.000 3.443 173 M HA 0.185 4.662 4.480 -0.004 0.000 0.228 173 M C -0.342 175.976 176.300 0.030 0.000 1.227 173 M CA -0.176 55.145 55.300 0.035 0.000 1.321 173 M CB 0.276 32.922 32.600 0.077 0.000 1.134 173 M HN 0.021 nan 8.290 nan 0.000 0.567 174 D N 1.465 121.884 120.400 0.031 0.000 2.689 174 D HA -0.186 4.452 4.640 -0.004 0.000 0.237 174 D C -0.402 175.924 176.300 0.042 0.000 1.148 174 D CA 0.632 54.655 54.000 0.037 0.000 0.656 174 D CB -1.153 39.666 40.800 0.032 0.000 1.050 174 D HN 0.586 nan 8.370 nan 0.000 0.426 175 N N -1.274 117.454 118.700 0.046 0.000 2.727 175 N HA -0.232 4.506 4.740 -0.004 0.000 0.249 175 N C 0.036 175.554 175.510 0.013 0.000 1.048 175 N CA 0.416 53.491 53.050 0.041 0.000 0.714 175 N CB -1.148 37.406 38.487 0.112 0.000 0.959 175 N HN 0.506 nan 8.380 nan 0.000 0.544 176 L N 0.116 121.331 121.223 -0.015 0.000 2.499 176 L HA 0.224 4.562 4.340 -0.004 0.000 0.273 176 L C 0.543 177.384 176.870 -0.048 0.000 1.195 176 L CA 0.350 55.174 54.840 -0.026 0.000 0.882 176 L CB 0.763 42.798 42.059 -0.040 0.000 1.133 176 L HN 0.196 nan 8.230 nan 0.000 0.483 177 S N 5.627 121.320 115.700 -0.012 0.000 2.442 177 S HA 0.725 5.192 4.470 -0.004 0.000 0.297 177 S C -0.534 174.087 174.600 0.035 0.000 1.131 177 S CA -0.641 57.568 58.200 0.015 0.000 1.092 177 S CB 0.219 63.437 63.200 0.031 0.000 0.998 177 S HN 0.503 nan 8.310 nan 0.000 0.478 178 I N 6.520 127.098 120.570 0.015 0.000 2.439 178 I HA 0.486 4.653 4.170 -0.004 0.000 0.285 178 I C -0.239 175.932 176.117 0.090 0.000 1.021 178 I CA -0.706 60.581 61.300 -0.022 0.000 1.091 178 I CB 1.151 39.014 38.000 -0.229 0.000 1.242 178 I HN 0.640 nan 8.210 nan 0.000 0.439 179 W N 4.428 125.663 121.300 -0.109 0.000 2.576 179 W HA 0.719 5.380 4.660 0.001 0.000 0.360 179 W C -0.462 176.017 176.519 -0.067 0.000 1.109 179 W CA -1.068 56.224 57.345 -0.087 0.000 1.237 179 W CB 0.497 29.888 29.460 -0.116 0.000 1.369 179 W HN 0.474 nan 8.180 nan 0.000 0.609 180 E N 0.358 120.604 120.200 0.077 0.000 7.510 180 E HA -0.187 4.160 4.350 -0.004 0.000 0.317 180 E C 1.085 177.633 176.600 -0.087 0.000 0.733 180 E CA 0.870 57.233 56.400 -0.061 0.000 1.377 180 E CB -0.915 28.618 29.700 -0.279 0.000 0.921 180 E HN 0.650 nan 8.360 nan 0.000 0.263 181 S N 1.526 117.205 115.700 -0.036 0.000 2.400 181 S HA -0.172 4.296 4.470 -0.004 0.000 0.232 181 S C 1.770 176.298 174.600 -0.120 0.000 1.025 181 S CA 1.612 59.783 58.200 -0.049 0.000 0.993 181 S CB -0.078 63.132 63.200 0.015 0.000 0.808 181 S HN 0.648 nan 8.310 nan 0.000 0.478 182 G N 1.284 109.976 108.800 -0.180 0.000 2.394 182 G HA2 0.171 4.129 3.960 -0.004 0.000 0.215 182 G HA3 0.171 4.129 3.960 -0.004 0.000 0.215 182 G C 1.658 176.407 174.900 -0.251 0.000 1.165 182 G CA 0.649 45.587 45.100 -0.269 0.000 0.784 182 G HN 0.773 nan 8.290 nan 0.000 0.535 183 A N 0.701 123.376 122.820 -0.241 0.000 1.930 183 A HA 0.132 4.449 4.320 -0.004 0.000 0.217 183 A C 2.372 179.859 177.584 -0.162 0.000 1.175 183 A CA 1.005 52.912 52.037 -0.217 0.000 0.627 183 A CB -0.301 18.517 19.000 -0.303 0.000 0.815 183 A HN 0.361 nan 8.150 nan 0.000 0.443 184 I N -0.095 120.381 120.570 -0.155 0.000 2.226 184 I HA -0.265 3.902 4.170 -0.004 0.000 0.245 184 I C 2.371 178.411 176.117 -0.128 0.000 1.100 184 I CA 1.081 62.307 61.300 -0.124 0.000 1.374 184 I CB -0.382 37.549 38.000 -0.115 0.000 1.057 184 I HN 0.309 nan 8.210 nan 0.000 0.413 185 L N 0.253 121.383 121.223 -0.156 0.000 1.989 185 L HA -0.243 4.094 4.340 -0.004 0.000 0.211 185 L C 2.612 179.334 176.870 -0.246 0.000 1.071 185 L CA 1.543 56.273 54.840 -0.184 0.000 0.749 185 L CB -0.699 41.260 42.059 -0.167 0.000 0.890 185 L HN 0.295 nan 8.230 nan 0.000 0.431 186 L N -0.990 120.081 121.223 -0.253 0.000 2.042 186 L HA -0.277 4.060 4.340 -0.004 0.000 0.210 186 L C 2.775 179.489 176.870 -0.260 0.000 1.076 186 L CA 1.283 55.918 54.840 -0.341 0.000 0.749 186 L CB -0.908 41.017 42.059 -0.224 0.000 0.893 186 L HN 0.431 nan 8.230 nan 0.000 0.432 187 H N 0.660 119.598 119.070 -0.220 0.000 2.387 187 H HA -0.150 4.404 4.556 -0.003 0.000 0.299 187 H C 2.256 177.484 175.328 -0.167 0.000 1.090 187 H CA 1.605 57.559 56.048 -0.157 0.000 1.332 187 H CB 0.194 29.879 29.762 -0.129 0.000 1.386 187 H HN 0.291 nan 8.280 nan 0.000 0.516 188 L N 0.610 121.722 121.223 -0.186 0.000 2.005 188 L HA -0.148 4.189 4.340 -0.004 0.000 0.207 188 L C 3.073 179.875 176.870 -0.114 0.000 1.072 188 L CA 1.274 55.967 54.840 -0.244 0.000 0.744 188 L CB -0.541 41.354 42.059 -0.273 0.000 0.895 188 L HN 0.196 nan 8.230 nan 0.000 0.433 189 V N -2.961 116.817 119.914 -0.227 0.000 2.490 189 V HA -0.207 3.910 4.120 -0.004 0.000 0.250 189 V C 2.092 178.100 176.094 -0.142 0.000 1.061 189 V CA 1.792 63.954 62.300 -0.230 0.000 1.064 189 V CB -0.832 30.618 31.823 -0.621 0.000 0.670 189 V HN 0.443 nan 8.190 nan 0.000 0.461 190 N N 1.052 119.602 118.700 -0.249 0.000 2.039 190 N HA -0.221 4.516 4.740 -0.004 0.000 0.193 190 N C 1.967 177.534 175.510 0.095 0.000 1.044 190 N CA 2.225 55.267 53.050 -0.012 0.000 0.847 190 N CB -0.249 38.189 38.487 -0.082 0.000 1.030 190 N HN 0.598 nan 8.380 nan 0.000 0.422 191 K N 0.245 120.622 120.400 -0.039 0.000 2.020 191 K HA -0.226 4.091 4.320 -0.004 0.000 0.212 191 K C 2.190 178.912 176.600 0.204 0.000 1.050 191 K CA 1.380 57.682 56.287 0.026 0.000 0.929 191 K CB -0.382 32.075 32.500 -0.072 0.000 0.714 191 K HN 0.170 nan 8.250 nan 0.000 0.443 192 Y N -0.067 120.376 120.300 0.238 0.000 2.193 192 Y HA -0.333 4.212 4.550 -0.008 0.000 0.285 192 Y C 2.177 178.204 175.900 0.212 0.000 1.166 192 Y CA 2.063 60.311 58.100 0.246 0.000 1.181 192 Y CB -0.339 38.254 38.460 0.220 0.000 0.976 192 Y HN 0.254 nan 8.280 nan 0.000 0.520 193 Y N 1.023 121.478 120.300 0.259 0.000 2.200 193 Y HA -0.126 4.415 4.550 -0.015 0.000 0.290 193 Y C 2.047 177.994 175.900 0.079 0.000 1.137 193 Y CA 1.808 60.034 58.100 0.210 0.000 1.163 193 Y CB -0.431 38.233 38.460 0.340 0.000 0.988 193 Y HN 0.041 nan 8.280 nan 0.000 0.518 194 K N -0.347 120.014 120.400 -0.064 0.000 2.365 194 K HA -0.103 4.215 4.320 -0.004 0.000 0.199 194 K C 1.862 178.371 176.600 -0.152 0.000 1.045 194 K CA 0.866 57.043 56.287 -0.183 0.000 0.962 194 K CB 0.117 32.580 32.500 -0.061 0.000 0.759 194 K HN 0.230 nan 8.250 nan 0.000 0.469 195 E N -0.183 119.941 120.200 -0.126 0.000 2.075 195 E HA -0.063 4.284 4.350 -0.004 0.000 0.190 195 E C 2.048 178.529 176.600 -0.198 0.000 0.969 195 E CA 1.488 57.805 56.400 -0.137 0.000 0.815 195 E CB 0.211 29.841 29.700 -0.116 0.000 0.776 195 E HN 0.342 nan 8.360 nan 0.000 0.457 196 T N -3.439 110.937 114.554 -0.297 0.000 3.037 196 T HA 0.219 4.567 4.350 -0.004 0.000 0.252 196 T C 1.498 176.118 174.700 -0.133 0.000 1.073 196 T CA 1.143 63.086 62.100 -0.263 0.000 1.091 196 T CB 0.513 69.106 68.868 -0.458 0.000 0.935 196 T HN 0.230 nan 8.240 nan 0.000 0.488 197 G N 1.533 110.247 108.800 -0.143 0.000 2.179 197 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.260 197 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.260 197 G C -0.073 174.942 174.900 0.191 0.000 0.977 197 G CA 0.173 45.206 45.100 -0.112 0.000 0.641 197 G HN 0.856 nan 8.290 nan 0.000 0.533 198 N N 0.994 119.859 118.700 0.274 0.000 2.424 198 N HA 0.502 5.239 4.740 -0.004 0.000 0.271 198 N C -2.540 173.303 175.510 0.554 0.000 0.985 198 N CA -1.980 51.294 53.050 0.374 0.000 0.921 198 N CB 2.065 40.724 38.487 0.287 0.000 1.149 198 N HN 0.000 nan 8.380 nan 0.000 0.492 199 P HA 0.080 nan 4.420 nan 0.000 0.220 199 P C -0.219 177.181 177.300 0.166 0.000 1.806 199 P CA -0.074 63.108 63.100 0.136 0.000 0.976 199 P CB -0.005 31.518 31.700 -0.294 0.000 1.952 200 L N 3.187 124.530 121.223 0.201 0.000 2.534 200 L HA 0.015 4.352 4.340 -0.004 0.000 0.271 200 L C 1.409 178.253 176.870 -0.042 0.000 1.178 200 L CA 0.337 55.160 54.840 -0.028 0.000 0.907 200 L CB -0.145 41.700 42.059 -0.358 0.000 1.164 200 L HN 0.335 nan 8.230 nan 0.000 0.482 201 L N 3.304 124.499 121.223 -0.046 0.000 4.884 201 L HA -0.313 4.024 4.340 -0.004 0.000 0.430 201 L C 0.382 177.351 176.870 0.166 0.000 1.087 201 L CA 0.903 55.729 54.840 -0.023 0.000 1.033 201 L CB -1.781 40.226 42.059 -0.087 0.000 2.030 201 L HN 0.736 nan 8.230 nan 0.000 0.762 202 W N -0.830 120.414 121.300 -0.094 0.000 4.042 202 W HA 0.632 5.306 4.660 0.023 0.000 0.466 202 W C -0.101 176.354 176.519 -0.107 0.000 1.355 202 W CA 0.122 57.418 57.345 -0.082 0.000 0.889 202 W CB 1.689 31.098 29.460 -0.084 0.000 2.281 202 W HN -0.176 nan 8.180 nan 0.000 0.653 203 S N -0.057 115.276 115.700 -0.611 0.000 2.552 203 S HA 0.135 4.603 4.470 -0.004 0.000 0.272 203 S C -0.677 173.418 174.600 -0.841 0.000 1.150 203 S CA -0.143 57.697 58.200 -0.598 0.000 0.849 203 S CB 1.213 64.116 63.200 -0.495 0.000 1.113 203 S HN 0.475 nan 8.310 nan 0.000 0.458 204 D N 0.942 121.020 120.400 -0.537 0.000 2.379 204 D HA 0.178 4.816 4.640 -0.004 0.000 0.208 204 D C 0.033 176.168 176.300 -0.275 0.000 1.065 204 D CA 0.016 53.737 54.000 -0.465 0.000 0.848 204 D CB 0.003 40.669 40.800 -0.222 0.000 0.949 204 D HN 0.393 nan 8.370 nan 0.000 0.509 205 D N 0.252 120.486 120.400 -0.277 0.000 2.274 205 D HA 0.074 4.711 4.640 -0.004 0.000 0.239 205 D C 1.092 177.264 176.300 -0.214 0.000 1.104 205 D CA -0.704 53.185 54.000 -0.184 0.000 0.840 205 D CB 1.207 41.927 40.800 -0.134 0.000 1.100 205 D HN -0.087 nan 8.370 nan 0.000 0.477 206 L N 4.870 126.006 121.223 -0.146 0.000 2.129 206 L HA -0.070 4.267 4.340 -0.004 0.000 0.212 206 L C 1.805 178.612 176.870 -0.104 0.000 1.087 206 L CA 2.403 57.170 54.840 -0.122 0.000 0.757 206 L CB -0.896 41.128 42.059 -0.058 0.000 0.896 206 L HN 0.567 nan 8.230 nan 0.000 0.434 207 A N -0.793 121.976 122.820 -0.084 0.000 1.855 207 A HA -0.186 4.131 4.320 -0.004 0.000 0.215 207 A C 2.014 179.562 177.584 -0.060 0.000 1.191 207 A CA 1.687 53.690 52.037 -0.057 0.000 0.613 207 A CB -0.870 18.105 19.000 -0.042 0.000 0.829 207 A HN 0.487 nan 8.150 nan 0.000 0.442 208 D N -0.255 120.091 120.400 -0.089 0.000 2.149 208 D HA -0.152 4.486 4.640 -0.004 0.000 0.198 208 D C 2.206 178.445 176.300 -0.101 0.000 0.990 208 D CA 1.372 55.327 54.000 -0.076 0.000 0.839 208 D CB -0.435 40.301 40.800 -0.105 0.000 0.948 208 D HN 0.609 nan 8.370 nan 0.000 0.460 209 Q N 0.253 119.906 119.800 -0.245 0.000 2.112 209 Q HA -0.163 4.174 4.340 -0.004 0.000 0.206 209 Q C 2.271 178.273 176.000 0.004 0.000 0.987 209 Q CA 1.821 57.431 55.803 -0.323 0.000 0.858 209 Q CB -0.266 28.170 28.738 -0.504 0.000 0.905 209 Q HN 0.346 nan 8.270 nan 0.000 0.420 210 S N 0.369 116.075 115.700 0.009 0.000 2.399 210 S HA -0.177 4.291 4.470 -0.004 0.000 0.231 210 S C 1.885 176.541 174.600 0.093 0.000 1.022 210 S CA 0.833 59.070 58.200 0.062 0.000 0.983 210 S CB -0.081 63.128 63.200 0.015 0.000 0.803 210 S HN 0.240 nan 8.310 nan 0.000 0.480 211 Q N 1.293 121.150 119.800 0.094 0.000 2.046 211 Q HA 0.128 4.465 4.340 -0.004 0.000 0.200 211 Q C 2.384 178.570 176.000 0.310 0.000 0.975 211 Q CA 1.333 57.232 55.803 0.160 0.000 0.836 211 Q CB -0.682 28.164 28.738 0.179 0.000 0.896 211 Q HN 0.640 nan 8.270 nan 0.000 0.428 212 I N 1.227 121.982 120.570 0.308 0.000 2.127 212 I HA -0.333 3.834 4.170 -0.004 0.000 0.241 212 I C 1.892 178.264 176.117 0.424 0.000 1.075 212 I CA 1.302 62.848 61.300 0.409 0.000 1.334 212 I CB -0.457 37.796 38.000 0.422 0.000 1.040 212 I HN 0.293 nan 8.210 nan 0.000 0.405 213 N N 0.643 119.578 118.700 0.392 0.000 2.149 213 N HA -0.196 4.541 4.740 -0.004 0.000 0.188 213 N C 1.948 177.717 175.510 0.432 0.000 1.019 213 N CA 1.150 54.448 53.050 0.414 0.000 0.857 213 N CB -0.196 38.540 38.487 0.415 0.000 0.997 213 N HN 0.375 nan 8.380 nan 0.000 0.426 214 A N 0.557 123.537 122.820 0.267 0.000 1.877 214 A HA -0.144 4.173 4.320 -0.004 0.000 0.216 214 A C 1.703 179.381 177.584 0.156 0.000 1.186 214 A CA 1.145 53.248 52.037 0.110 0.000 0.620 214 A CB -1.027 17.899 19.000 -0.123 0.000 0.822 214 A HN 0.450 nan 8.150 nan 0.000 0.443 215 W N -0.798 120.682 121.300 0.299 0.000 2.402 215 W HA 0.001 4.656 4.660 -0.009 0.000 0.286 215 W C 1.988 178.743 176.519 0.393 0.000 1.221 215 W CA 0.749 58.348 57.345 0.424 0.000 1.257 215 W CB -0.213 29.500 29.460 0.421 0.000 1.120 215 W HN 0.385 nan 8.180 nan 0.000 0.551 216 L N -0.779 120.719 121.223 0.459 0.000 2.005 216 L HA -0.096 4.241 4.340 -0.004 0.000 0.207 216 L C 2.054 178.959 176.870 0.058 0.000 1.072 216 L CA 1.910 56.862 54.840 0.187 0.000 0.744 216 L CB -1.268 40.838 42.059 0.077 0.000 0.895 216 L HN -0.063 nan 8.230 nan 0.000 0.433 217 F N -1.321 118.707 119.950 0.130 0.000 2.171 217 F HA -0.241 4.280 4.527 -0.009 0.000 0.300 217 F C 2.290 178.169 175.800 0.132 0.000 1.090 217 F CA 1.778 59.828 58.000 0.084 0.000 1.293 217 F CB -0.597 38.441 39.000 0.062 0.000 1.013 217 F HN 0.183 nan 8.300 nan 0.000 0.486 218 F N 0.848 120.906 119.950 0.181 0.000 2.216 218 F HA -0.218 4.307 4.527 -0.005 0.000 0.300 218 F C 2.468 178.312 175.800 0.073 0.000 1.085 218 F CA 1.504 59.571 58.000 0.111 0.000 1.326 218 F CB -0.665 38.392 39.000 0.096 0.000 1.027 218 F HN -0.037 nan 8.300 nan 0.000 0.497 219 Q N 0.174 119.932 119.800 -0.070 0.000 2.096 219 Q HA -0.111 4.227 4.340 -0.004 0.000 0.197 219 Q C 2.223 178.003 176.000 -0.366 0.000 0.964 219 Q CA 2.324 57.862 55.803 -0.442 0.000 0.838 219 Q CB -0.528 27.731 28.738 -0.799 0.000 0.906 219 Q HN 0.536 nan 8.270 nan 0.000 0.444 220 T N -1.839 112.570 114.554 -0.242 0.000 2.985 220 T HA -0.019 4.328 4.350 -0.004 0.000 0.266 220 T C 1.827 176.437 174.700 -0.149 0.000 1.076 220 T CA 1.330 63.294 62.100 -0.227 0.000 1.135 220 T CB -0.159 68.583 68.868 -0.210 0.000 0.890 220 T HN 0.262 nan 8.240 nan 0.000 0.480 221 S N -0.167 115.504 115.700 -0.048 0.000 2.512 221 S HA 0.451 4.918 4.470 -0.004 0.000 0.216 221 S C 1.898 176.503 174.600 0.009 0.000 1.006 221 S CA 0.094 58.302 58.200 0.013 0.000 0.915 221 S CB 0.165 63.437 63.200 0.120 0.000 0.824 221 S HN 0.587 nan 8.310 nan 0.000 0.497 222 G N -0.375 108.404 108.800 -0.036 0.000 2.945 222 G HA2 0.263 4.220 3.960 -0.004 0.000 0.225 222 G HA3 0.263 4.220 3.960 -0.004 0.000 0.225 222 G C 0.800 175.615 174.900 -0.142 0.000 1.046 222 G CA -0.122 44.956 45.100 -0.037 0.000 0.842 222 G HN 0.552 nan 8.290 nan 0.000 0.543 223 H N -0.298 118.528 119.070 -0.406 0.000 2.336 223 H HA 0.317 4.871 4.556 -0.005 0.000 0.307 223 H C 2.787 177.832 175.328 -0.471 0.000 1.056 223 H CA 0.660 56.443 56.048 -0.442 0.000 1.471 223 H CB 0.533 29.946 29.762 -0.582 0.000 1.502 223 H HN 0.178 nan 8.280 nan 0.000 0.630 224 A N 1.551 123.875 122.820 -0.826 0.000 1.892 224 A HA -0.114 4.203 4.320 -0.004 0.000 0.218 224 A C -0.391 176.856 177.584 -0.561 0.000 1.188 224 A CA 1.771 53.075 52.037 -1.222 0.000 0.631 224 A CB -1.490 16.659 19.000 -1.420 0.000 0.822 224 A HN 0.425 nan 8.150 nan 0.000 0.447 225 P HA -0.143 nan 4.420 nan 0.000 0.217 225 P C 1.586 178.823 177.300 -0.106 0.000 1.150 225 P CA 1.168 64.175 63.100 -0.154 0.000 0.832 225 P CB -0.117 31.531 31.700 -0.088 0.000 0.787 226 M N -1.565 118.002 119.600 -0.056 0.000 2.156 226 M HA -0.038 4.439 4.480 -0.004 0.000 0.264 226 M C 2.199 178.543 176.300 0.073 0.000 1.067 226 M CA 1.427 56.769 55.300 0.070 0.000 1.131 226 M CB -1.482 31.220 32.600 0.169 0.000 1.368 226 M HN -0.021 nan 8.290 nan 0.000 0.416 227 I N -0.085 120.497 120.570 0.019 0.000 2.226 227 I HA -0.183 3.984 4.170 -0.004 0.000 0.245 227 I C 2.573 178.774 176.117 0.139 0.000 1.100 227 I CA 1.344 62.713 61.300 0.115 0.000 1.374 227 I CB -1.046 37.016 38.000 0.103 0.000 1.057 227 I HN 0.323 nan 8.210 nan 0.000 0.413 228 G N 0.313 109.154 108.800 0.067 0.000 2.442 228 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.219 228 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.219 228 G C 1.577 176.500 174.900 0.039 0.000 1.141 228 G CA 0.531 45.691 45.100 0.099 0.000 0.763 228 G HN 0.293 nan 8.290 nan 0.000 0.554 229 Q N 0.516 120.250 119.800 -0.110 0.000 2.137 229 Q HA 0.170 4.507 4.340 -0.004 0.000 0.198 229 Q C 2.885 178.871 176.000 -0.023 0.000 0.960 229 Q CA 1.158 56.793 55.803 -0.280 0.000 0.847 229 Q CB -0.880 27.225 28.738 -1.055 0.000 0.915 229 Q HN 0.432 nan 8.270 nan 0.000 0.448 230 A N 1.061 123.937 122.820 0.093 0.000 1.865 230 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 230 A C 2.275 179.977 177.584 0.198 0.000 1.191 230 A CA 1.322 53.505 52.037 0.244 0.000 0.623 230 A CB -0.892 18.257 19.000 0.250 0.000 0.826 230 A HN 0.315 nan 8.150 nan 0.000 0.444 231 L N -1.543 119.812 121.223 0.221 0.000 2.042 231 L HA -0.245 4.092 4.340 -0.004 0.000 0.210 231 L C 2.641 179.659 176.870 0.246 0.000 1.076 231 L CA 1.962 56.975 54.840 0.288 0.000 0.749 231 L CB -0.610 41.676 42.059 0.378 0.000 0.893 231 L HN 0.693 nan 8.230 nan 0.000 0.432 232 H N -0.348 118.807 119.070 0.141 0.000 2.267 232 H HA -0.227 4.326 4.556 -0.004 0.000 0.297 232 H C 1.948 177.217 175.328 -0.099 0.000 1.080 232 H CA 2.093 58.176 56.048 0.059 0.000 1.278 232 H CB -0.345 29.290 29.762 -0.212 0.000 1.365 232 H HN 0.224 nan 8.280 nan 0.000 0.489 233 F N -0.256 119.656 119.950 -0.062 0.000 2.451 233 F HA -0.010 4.514 4.527 -0.005 0.000 0.299 233 F C 2.798 178.492 175.800 -0.176 0.000 1.101 233 F CA 1.018 58.935 58.000 -0.138 0.000 1.436 233 F CB -0.051 38.937 39.000 -0.020 0.000 1.074 233 F HN 0.135 nan 8.300 nan 0.000 0.553 234 R N -0.835 119.592 120.500 -0.121 0.000 2.100 234 R HA -0.081 4.256 4.340 -0.004 0.000 0.220 234 R C 0.966 176.871 176.300 -0.658 0.000 1.091 234 R CA 1.586 57.422 56.100 -0.440 0.000 0.986 234 R CB -0.109 29.768 30.300 -0.705 0.000 0.888 234 R HN 0.316 nan 8.270 nan 0.000 0.444 235 Y N -2.982 117.090 120.300 -0.380 0.000 2.425 235 Y HA 0.281 4.828 4.550 -0.005 0.000 0.261 235 Y C 0.559 176.011 175.900 -0.746 0.000 1.084 235 Y CA -0.495 57.214 58.100 -0.652 0.000 1.248 235 Y CB 0.730 38.565 38.460 -1.043 0.000 1.270 235 Y HN -0.076 nan 8.280 nan 0.000 0.524 236 F N -1.518 118.408 119.950 -0.040 0.000 2.706 236 F HA 0.225 4.749 4.527 -0.005 0.000 0.313 236 F C 0.944 176.577 175.800 -0.279 0.000 1.096 236 F CA -0.348 57.579 58.000 -0.121 0.000 1.219 236 F CB 0.244 39.240 39.000 -0.007 0.000 1.051 236 F HN 0.038 nan 8.300 nan 0.000 0.568 237 H N 0.590 119.412 119.070 -0.414 0.000 2.547 237 H HA 0.043 4.597 4.556 -0.004 0.000 0.362 237 H C 1.432 176.749 175.328 -0.019 0.000 1.181 237 H CA 0.435 56.315 56.048 -0.279 0.000 1.376 237 H CB 1.668 31.298 29.762 -0.220 0.000 1.488 237 H HN 0.187 nan 8.280 nan 0.000 0.583 238 S N 2.096 117.554 115.700 -0.403 0.000 2.419 238 S HA -0.151 4.316 4.470 -0.004 0.000 0.233 238 S C 0.451 174.995 174.600 -0.092 0.000 1.016 238 S CA 0.908 58.975 58.200 -0.222 0.000 0.974 238 S CB -0.062 62.975 63.200 -0.271 0.000 0.786 238 S HN 0.700 nan 8.310 nan 0.000 0.492 239 Q N -0.370 119.415 119.800 -0.025 0.000 2.462 239 Q HA 0.500 4.837 4.340 -0.004 0.000 0.285 239 Q C -1.374 174.738 176.000 0.187 0.000 1.035 239 Q CA -1.230 54.625 55.803 0.087 0.000 0.799 239 Q CB 1.360 30.151 28.738 0.089 0.000 1.452 239 Q HN 0.131 nan 8.270 nan 0.000 0.404 240 K N 2.059 122.531 120.400 0.121 0.000 2.349 240 K HA 0.336 4.654 4.320 -0.004 0.000 0.288 240 K C -1.111 175.558 176.600 0.116 0.000 1.058 240 K CA -0.157 56.195 56.287 0.109 0.000 0.953 240 K CB 0.324 32.855 32.500 0.051 0.000 0.997 240 K HN 0.653 nan 8.250 nan 0.000 0.477 241 I N 5.293 125.941 120.570 0.129 0.000 2.595 241 I HA 0.156 4.324 4.170 -0.004 0.000 0.275 241 I C 0.813 176.923 176.117 -0.012 0.000 1.092 241 I CA -0.510 60.821 61.300 0.051 0.000 1.145 241 I CB 1.551 39.562 38.000 0.020 0.000 1.276 241 I HN 0.769 nan 8.210 nan 0.000 0.497 242 A N 3.472 126.285 122.820 -0.013 0.000 1.978 242 A HA -0.190 4.127 4.320 -0.004 0.000 0.220 242 A C 2.387 179.938 177.584 -0.054 0.000 1.170 242 A CA 2.345 54.367 52.037 -0.026 0.000 0.636 242 A CB -0.369 18.619 19.000 -0.018 0.000 0.810 242 A HN 0.722 nan 8.150 nan 0.000 0.448 243 S N -0.033 115.620 115.700 -0.078 0.000 2.402 243 S HA 0.105 4.573 4.470 -0.004 0.000 0.229 243 S C 2.069 176.564 174.600 -0.175 0.000 1.021 243 S CA 1.169 59.305 58.200 -0.107 0.000 0.974 243 S CB -0.604 62.536 63.200 -0.100 0.000 0.800 243 S HN 0.850 nan 8.310 nan 0.000 0.484 244 A N 1.904 124.571 122.820 -0.255 0.000 1.873 244 A HA 0.087 4.404 4.320 -0.004 0.000 0.215 244 A C 2.419 179.913 177.584 -0.150 0.000 1.186 244 A CA 1.585 53.369 52.037 -0.423 0.000 0.616 244 A CB -1.244 17.118 19.000 -1.063 0.000 0.823 244 A HN 0.422 nan 8.150 nan 0.000 0.442 245 V N 0.328 120.224 119.914 -0.029 0.000 2.231 245 V HA -0.354 3.764 4.120 -0.004 0.000 0.248 245 V C 2.593 178.724 176.094 0.062 0.000 1.054 245 V CA 2.574 64.934 62.300 0.100 0.000 1.015 245 V CB -0.916 30.932 31.823 0.042 0.000 0.638 245 V HN 0.819 nan 8.190 nan 0.000 0.444 246 E N 0.368 120.561 120.200 -0.011 0.000 2.097 246 E HA -0.323 4.025 4.350 -0.004 0.000 0.196 246 E C 2.416 178.984 176.600 -0.054 0.000 1.000 246 E CA 1.938 58.327 56.400 -0.019 0.000 0.804 246 E CB -0.228 29.450 29.700 -0.037 0.000 0.740 246 E HN 0.513 nan 8.360 nan 0.000 0.454 247 R N -0.624 119.777 120.500 -0.165 0.000 2.115 247 R HA -0.229 4.108 4.340 -0.004 0.000 0.239 247 R C 2.169 178.289 176.300 -0.300 0.000 1.133 247 R CA 2.290 58.201 56.100 -0.316 0.000 0.935 247 R CB -0.531 29.409 30.300 -0.600 0.000 0.853 247 R HN 0.333 nan 8.270 nan 0.000 0.433 248 Y N -0.120 120.203 120.300 0.038 0.000 2.337 248 Y HA -0.037 4.510 4.550 -0.005 0.000 0.293 248 Y C 2.614 178.578 175.900 0.108 0.000 1.123 248 Y CA 1.388 59.540 58.100 0.086 0.000 1.201 248 Y CB -0.175 38.362 38.460 0.128 0.000 1.011 248 Y HN 0.130 nan 8.280 nan 0.000 0.545 249 T N -0.304 114.380 114.554 0.218 0.000 2.881 249 T HA -0.153 4.195 4.350 -0.004 0.000 0.270 249 T C 1.079 175.879 174.700 0.165 0.000 1.068 249 T CA 1.569 63.781 62.100 0.186 0.000 1.131 249 T CB -0.280 68.669 68.868 0.134 0.000 0.871 249 T HN 0.302 nan 8.240 nan 0.000 0.479 250 D N 0.805 121.274 120.400 0.115 0.000 2.103 250 D HA -0.048 4.589 4.640 -0.004 0.000 0.199 250 D C 2.220 178.603 176.300 0.138 0.000 0.978 250 D CA 0.907 54.970 54.000 0.105 0.000 0.829 250 D CB -0.287 40.540 40.800 0.045 0.000 0.981 250 D HN 0.359 nan 8.370 nan 0.000 0.464 251 E N 0.637 120.916 120.200 0.131 0.000 2.077 251 E HA -0.113 4.234 4.350 -0.004 0.000 0.193 251 E C 1.968 178.689 176.600 0.201 0.000 0.989 251 E CA 0.703 57.194 56.400 0.152 0.000 0.800 251 E CB -0.212 29.578 29.700 0.150 0.000 0.746 251 E HN 0.009 nan 8.360 nan 0.000 0.452 252 V N 0.914 120.979 119.914 0.251 0.000 2.343 252 V HA -0.240 3.877 4.120 -0.004 0.000 0.247 252 V C 2.469 178.802 176.094 0.397 0.000 1.051 252 V CA 2.198 64.701 62.300 0.338 0.000 1.036 252 V CB -0.492 31.553 31.823 0.369 0.000 0.654 252 V HN 0.266 nan 8.190 nan 0.000 0.451 253 R N -0.683 120.020 120.500 0.338 0.000 2.092 253 R HA -0.096 4.241 4.340 -0.004 0.000 0.231 253 R C 2.590 179.094 176.300 0.341 0.000 1.119 253 R CA 0.995 57.334 56.100 0.399 0.000 0.970 253 R CB -0.349 30.164 30.300 0.355 0.000 0.864 253 R HN 0.346 nan 8.270 nan 0.000 0.440 254 R N 0.766 121.415 120.500 0.247 0.000 2.080 254 R HA -0.113 4.225 4.340 -0.004 0.000 0.236 254 R C 2.155 178.563 176.300 0.180 0.000 1.137 254 R CA 1.443 57.664 56.100 0.200 0.000 0.943 254 R CB -0.528 29.867 30.300 0.159 0.000 0.846 254 R HN 0.087 nan 8.270 nan 0.000 0.431 255 V N 0.201 120.203 119.914 0.147 0.000 2.343 255 V HA -0.265 3.852 4.120 -0.004 0.000 0.247 255 V C 2.018 178.056 176.094 -0.093 0.000 1.051 255 V CA 1.710 64.049 62.300 0.065 0.000 1.036 255 V CB -0.656 31.069 31.823 -0.163 0.000 0.654 255 V HN 0.324 nan 8.190 nan 0.000 0.451 256 Y N 1.074 121.250 120.300 -0.207 0.000 2.274 256 Y HA -0.122 4.426 4.550 -0.003 0.000 0.290 256 Y C 2.498 178.111 175.900 -0.479 0.000 1.145 256 Y CA 1.530 59.294 58.100 -0.561 0.000 1.203 256 Y CB -0.795 36.978 38.460 -1.144 0.000 0.984 256 Y HN 0.297 nan 8.280 nan 0.000 0.533 257 G N -0.840 107.977 108.800 0.029 0.000 2.422 257 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.218 257 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.218 257 G C 1.747 176.734 174.900 0.144 0.000 1.146 257 G CA 1.276 46.524 45.100 0.247 0.000 0.769 257 G HN 0.285 nan 8.290 nan 0.000 0.547 258 V N 0.396 120.392 119.914 0.137 0.000 2.343 258 V HA -0.162 3.955 4.120 -0.004 0.000 0.247 258 V C 2.996 179.195 176.094 0.175 0.000 1.051 258 V CA 1.464 63.871 62.300 0.177 0.000 1.036 258 V CB -0.269 31.725 31.823 0.285 0.000 0.654 258 V HN 0.260 nan 8.190 nan 0.000 0.451 259 V N -0.082 119.861 119.914 0.048 0.000 2.244 259 V HA -0.260 3.857 4.120 -0.004 0.000 0.244 259 V C 2.517 178.443 176.094 -0.281 0.000 1.042 259 V CA 2.264 64.420 62.300 -0.240 0.000 1.006 259 V CB -0.651 30.825 31.823 -0.579 0.000 0.641 259 V HN 0.607 nan 8.190 nan 0.000 0.446 260 E N 0.207 120.321 120.200 -0.143 0.000 2.065 260 E HA -0.326 4.022 4.350 -0.004 0.000 0.201 260 E C 2.193 178.783 176.600 -0.018 0.000 1.016 260 E CA 2.547 58.940 56.400 -0.011 0.000 0.818 260 E CB -0.482 29.387 29.700 0.282 0.000 0.749 260 E HN 0.487 nan 8.360 nan 0.000 0.453 261 M N -0.435 119.187 119.600 0.036 0.000 2.082 261 M HA -0.251 4.226 4.480 -0.004 0.000 0.258 261 M C 2.160 178.455 176.300 -0.009 0.000 1.069 261 M CA 2.320 57.642 55.300 0.035 0.000 1.102 261 M CB -0.259 32.381 32.600 0.066 0.000 1.336 261 M HN 0.257 nan 8.290 nan 0.000 0.404 262 A N 0.358 123.167 122.820 -0.018 0.000 1.908 262 A HA -0.166 4.151 4.320 -0.004 0.000 0.218 262 A C 1.996 179.478 177.584 -0.170 0.000 1.181 262 A CA 1.683 53.696 52.037 -0.040 0.000 0.627 262 A CB -1.051 17.962 19.000 0.022 0.000 0.818 262 A HN 0.613 nan 8.150 nan 0.000 0.445 263 L N -0.898 120.149 121.223 -0.294 0.000 2.093 263 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 263 L C 3.065 179.826 176.870 -0.182 0.000 1.085 263 L CA 0.892 55.533 54.840 -0.332 0.000 0.755 263 L CB -0.517 41.254 42.059 -0.480 0.000 0.904 263 L HN 0.439 nan 8.230 nan 0.000 0.435 264 A N 0.001 122.756 122.820 -0.108 0.000 1.978 264 A HA -0.221 4.096 4.320 -0.004 0.000 0.220 264 A C 2.145 179.691 177.584 -0.064 0.000 1.170 264 A CA 1.718 53.723 52.037 -0.053 0.000 0.636 264 A CB -0.348 18.651 19.000 -0.001 0.000 0.810 264 A HN 0.493 nan 8.150 nan 0.000 0.448 265 E N -0.921 119.242 120.200 -0.062 0.000 2.170 265 E HA -0.080 4.267 4.350 -0.004 0.000 0.191 265 E C 2.226 178.783 176.600 -0.072 0.000 0.981 265 E CA 0.282 56.651 56.400 -0.052 0.000 0.830 265 E CB -0.066 29.617 29.700 -0.027 0.000 0.775 265 E HN 0.374 nan 8.360 nan 0.000 0.470 266 R N 0.915 121.358 120.500 -0.095 0.000 2.066 266 R HA -0.104 4.233 4.340 -0.004 0.000 0.232 266 R C 2.342 178.569 176.300 -0.122 0.000 1.131 266 R CA 1.244 57.282 56.100 -0.102 0.000 0.955 266 R CB -0.580 29.641 30.300 -0.131 0.000 0.851 266 R HN 0.138 nan 8.270 nan 0.000 0.432 267 R N 1.477 121.889 120.500 -0.146 0.000 2.148 267 R HA -0.104 4.233 4.340 -0.004 0.000 0.227 267 R C 1.995 178.181 176.300 -0.190 0.000 1.103 267 R CA 1.650 57.642 56.100 -0.179 0.000 0.983 267 R CB -0.167 30.019 30.300 -0.190 0.000 0.874 267 R HN 0.320 nan 8.270 nan 0.000 0.451 268 E N -0.058 120.058 120.200 -0.141 0.000 2.150 268 E HA -0.171 4.176 4.350 -0.004 0.000 0.193 268 E C 1.556 178.097 176.600 -0.099 0.000 0.985 268 E CA 1.161 57.493 56.400 -0.114 0.000 0.814 268 E CB -0.038 29.621 29.700 -0.069 0.000 0.752 268 E HN 0.522 nan 8.360 nan 0.000 0.466 269 A N 1.004 123.769 122.820 -0.092 0.000 1.903 269 A HA -0.044 4.273 4.320 -0.004 0.000 0.213 269 A C 2.078 179.602 177.584 -0.100 0.000 1.185 269 A CA 0.639 52.629 52.037 -0.078 0.000 0.628 269 A CB -0.535 18.429 19.000 -0.061 0.000 0.830 269 A HN 0.345 nan 8.150 nan 0.000 0.446 270 L N 0.247 121.396 121.223 -0.123 0.000 2.081 270 L HA -0.151 4.186 4.340 -0.004 0.000 0.212 270 L C 2.332 179.099 176.870 -0.172 0.000 1.080 270 L CA 1.878 56.624 54.840 -0.156 0.000 0.754 270 L CB -0.465 41.495 42.059 -0.165 0.000 0.893 270 L HN 0.169 nan 8.230 nan 0.000 0.433 271 V N -0.067 119.752 119.914 -0.159 0.000 2.270 271 V HA -0.329 3.788 4.120 -0.004 0.000 0.245 271 V C 2.611 178.653 176.094 -0.087 0.000 1.043 271 V CA 2.098 64.319 62.300 -0.132 0.000 1.014 271 V CB -0.753 30.973 31.823 -0.160 0.000 0.645 271 V HN 0.743 nan 8.190 nan 0.000 0.447 272 M N 0.551 120.104 119.600 -0.078 0.000 2.346 272 M HA -0.141 4.337 4.480 -0.004 0.000 0.263 272 M C 1.566 177.831 176.300 -0.058 0.000 1.064 272 M CA 1.934 57.202 55.300 -0.054 0.000 1.083 272 M CB -0.784 31.788 32.600 -0.047 0.000 1.399 272 M HN 0.353 nan 8.290 nan 0.000 0.435 273 E N 0.093 120.242 120.200 -0.085 0.000 2.465 273 E HA 0.361 4.709 4.350 -0.004 0.000 0.195 273 E C -0.467 176.058 176.600 -0.124 0.000 1.028 273 E CA -0.118 56.225 56.400 -0.094 0.000 0.899 273 E CB 0.339 29.976 29.700 -0.106 0.000 1.032 273 E HN 0.625 nan 8.360 nan 0.000 0.468 292 S N 0.623 116.610 115.700 0.479 0.000 2.617 292 S HA 0.049 4.517 4.470 -0.004 0.000 0.255 292 S C 1.184 175.958 174.600 0.290 0.000 1.318 292 S CA 0.467 58.881 58.200 0.357 0.000 0.978 292 S CB 0.647 64.047 63.200 0.332 0.000 0.961 292 S HN 0.419 nan 8.310 nan 0.000 0.582 293 R N 0.096 120.662 120.500 0.109 0.000 2.062 293 R HA 0.034 4.371 4.340 -0.004 0.000 0.226 293 R C 1.579 177.887 176.300 0.013 0.000 1.125 293 R CA 1.452 57.539 56.100 -0.020 0.000 0.966 293 R CB -0.830 29.328 30.300 -0.237 0.000 0.861 293 R HN 0.550 nan 8.270 nan 0.000 0.433 294 F N 0.689 120.664 119.950 0.043 0.000 2.722 294 F HA 0.084 4.609 4.527 -0.003 0.000 0.298 294 F C 1.375 177.262 175.800 0.145 0.000 1.175 294 F CA -0.169 57.808 58.000 -0.037 0.000 1.462 294 F CB -0.436 38.381 39.000 -0.304 0.000 1.111 294 F HN -0.083 nan 8.300 nan 0.000 0.592 295 F N 0.769 120.845 119.950 0.211 0.000 2.271 295 F HA -0.252 4.273 4.527 -0.003 0.000 0.302 295 F C 1.442 177.359 175.800 0.193 0.000 1.063 295 F CA 1.528 59.626 58.000 0.162 0.000 1.362 295 F CB -0.246 38.815 39.000 0.102 0.000 1.060 295 F HN -0.096 nan 8.300 nan 0.000 0.521 296 D N -2.050 118.618 120.400 0.447 0.000 2.525 296 D HA 0.050 4.688 4.640 -0.004 0.000 0.229 296 D C -0.519 176.017 176.300 0.393 0.000 1.202 296 D CA 0.021 54.244 54.000 0.372 0.000 0.828 296 D CB -0.367 40.595 40.800 0.271 0.000 1.008 296 D HN 0.074 nan 8.370 nan 0.000 0.493 297 Y N 0.788 121.191 120.300 0.172 0.000 2.307 297 Y HA 0.308 4.854 4.550 -0.005 0.000 0.324 297 Y C -1.810 173.952 175.900 -0.230 0.000 1.238 297 Y CA -2.514 55.611 58.100 0.042 0.000 1.280 297 Y CB 0.531 39.048 38.460 0.096 0.000 1.248 297 Y HN -0.160 nan 8.280 nan 0.000 0.508 298 P HA 0.010 nan 4.420 nan 0.000 0.258 298 P C -1.171 175.697 177.300 -0.720 0.000 1.187 298 P CA 0.415 63.002 63.100 -0.855 0.000 0.767 298 P CB 0.221 31.607 31.700 -0.523 0.000 0.770 299 V N 5.258 124.645 119.914 -0.877 0.000 2.495 299 V HA 0.450 4.567 4.120 -0.004 0.000 0.298 299 V C -0.525 175.088 176.094 -0.802 0.000 1.031 299 V CA -0.390 61.539 62.300 -0.619 0.000 0.871 299 V CB 1.226 32.850 31.823 -0.333 0.000 0.988 299 V HN 0.563 nan 8.190 nan 0.000 0.432 300 W N 3.649 124.950 121.300 0.002 0.000 2.719 300 W HA 0.568 5.226 4.660 -0.004 0.000 0.352 300 W C 0.983 177.447 176.519 -0.091 0.000 1.085 300 W CA -0.766 56.599 57.345 0.034 0.000 1.187 300 W CB 1.531 31.024 29.460 0.056 0.000 1.417 300 W HN 0.374 nan 8.180 nan 0.000 0.557 301 L N 1.306 122.621 121.223 0.152 0.000 2.046 301 L HA -0.053 4.284 4.340 -0.004 0.000 0.208 301 L C 0.316 177.164 176.870 -0.037 0.000 1.077 301 L CA 1.007 55.721 54.840 -0.210 0.000 0.747 301 L CB -0.569 41.166 42.059 -0.539 0.000 0.896 301 L HN 0.157 nan 8.230 nan 0.000 0.432 302 V N -0.875 119.100 119.914 0.103 0.000 2.577 302 V HA 0.524 4.641 4.120 -0.004 0.000 0.303 302 V C 0.521 176.680 176.094 0.110 0.000 1.042 302 V CA -0.387 61.993 62.300 0.132 0.000 0.872 302 V CB 1.181 33.113 31.823 0.182 0.000 0.998 302 V HN 0.392 nan 8.190 nan 0.000 0.423 303 G N 3.607 112.457 108.800 0.083 0.000 2.221 303 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.265 303 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.265 303 G C 0.062 175.011 174.900 0.082 0.000 1.041 303 G CA 0.351 45.484 45.100 0.056 0.000 0.807 303 G HN 1.182 nan 8.290 nan 0.000 0.502 304 D N -1.465 119.017 120.400 0.136 0.000 2.739 304 D HA -0.198 4.439 4.640 -0.004 0.000 0.230 304 D C 0.682 177.137 176.300 0.258 0.000 1.167 304 D CA 1.935 56.061 54.000 0.210 0.000 0.640 304 D CB -0.877 39.989 40.800 0.111 0.000 1.045 304 D HN 1.249 nan 8.370 nan 0.000 0.421 305 K N -1.281 119.210 120.400 0.151 0.000 2.527 305 K HA 0.574 4.891 4.320 -0.004 0.000 0.260 305 K C -0.959 175.359 176.600 -0.469 0.000 0.937 305 K CA -1.367 54.841 56.287 -0.132 0.000 0.826 305 K CB 1.708 34.158 32.500 -0.082 0.000 1.359 305 K HN -0.007 nan 8.250 nan 0.000 0.434 306 L N 2.704 123.349 121.223 -0.963 0.000 2.462 306 L HA 0.239 4.576 4.340 -0.004 0.000 0.272 306 L C -0.482 176.145 176.870 -0.406 0.000 1.166 306 L CA 1.301 55.510 54.840 -1.052 0.000 0.880 306 L CB 0.462 41.831 42.059 -1.149 0.000 1.142 306 L HN 0.946 nan 8.230 nan 0.000 0.473 307 T N 1.623 116.056 114.554 -0.203 0.000 2.831 307 T HA 0.397 4.745 4.350 -0.004 0.000 0.287 307 T C 1.384 176.100 174.700 0.026 0.000 1.070 307 T CA -0.190 61.897 62.100 -0.021 0.000 1.010 307 T CB 0.639 69.571 68.868 0.107 0.000 1.264 307 T HN 0.618 nan 8.240 nan 0.000 0.532 308 I N -0.767 119.849 120.570 0.076 0.000 2.700 308 I HA 0.106 4.273 4.170 -0.004 0.000 0.261 308 I C 2.464 178.676 176.117 0.157 0.000 1.219 308 I CA 1.166 62.504 61.300 0.062 0.000 1.463 308 I CB -0.947 37.057 38.000 0.007 0.000 1.092 308 I HN 0.670 nan 8.210 nan 0.000 0.452 309 A N 1.959 124.925 122.820 0.243 0.000 1.902 309 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 309 A C 2.030 179.917 177.584 0.503 0.000 1.181 309 A CA 2.128 54.396 52.037 0.386 0.000 0.623 309 A CB -0.619 18.623 19.000 0.403 0.000 0.818 309 A HN 0.550 nan 8.150 nan 0.000 0.443 310 D N 0.042 120.680 120.400 0.397 0.000 2.103 310 D HA -0.061 4.576 4.640 -0.004 0.000 0.199 310 D C 1.987 178.424 176.300 0.227 0.000 0.978 310 D CA 1.145 55.434 54.000 0.482 0.000 0.829 310 D CB -0.310 40.753 40.800 0.439 0.000 0.981 310 D HN 0.436 nan 8.370 nan 0.000 0.464 311 L N 1.274 122.560 121.223 0.106 0.000 2.191 311 L HA -0.128 4.209 4.340 -0.004 0.000 0.212 311 L C 2.649 179.582 176.870 0.104 0.000 1.103 311 L CA 0.725 55.586 54.840 0.034 0.000 0.769 311 L CB -0.474 41.578 42.059 -0.013 0.000 0.908 311 L HN -0.040 nan 8.230 nan 0.000 0.438 312 A N -0.082 122.833 122.820 0.159 0.000 2.024 312 A HA -0.201 4.116 4.320 -0.004 0.000 0.220 312 A C 1.952 179.602 177.584 0.111 0.000 1.164 312 A CA 1.635 53.724 52.037 0.087 0.000 0.643 312 A CB -0.659 18.332 19.000 -0.014 0.000 0.806 312 A HN 0.372 nan 8.150 nan 0.000 0.451 313 F N -0.804 119.284 119.950 0.231 0.000 2.473 313 F HA -0.009 4.514 4.527 -0.007 0.000 0.294 313 F C 2.264 178.208 175.800 0.240 0.000 1.103 313 F CA 0.810 59.006 58.000 0.326 0.000 1.442 313 F CB -0.436 38.787 39.000 0.372 0.000 1.097 313 F HN -0.004 nan 8.300 nan 0.000 0.547 314 V N 1.244 121.271 119.914 0.189 0.000 2.250 314 V HA -0.295 3.822 4.120 -0.004 0.000 0.250 314 V C -0.261 175.887 176.094 0.091 0.000 1.060 314 V CA 2.257 64.596 62.300 0.065 0.000 1.030 314 V CB -2.071 29.730 31.823 -0.035 0.000 0.643 314 V HN 0.200 nan 8.190 nan 0.000 0.445 315 P HA -0.159 nan 4.420 nan 0.000 0.215 315 P C 1.335 178.532 177.300 -0.173 0.000 1.157 315 P CA 1.761 64.781 63.100 -0.134 0.000 0.868 315 P CB -0.173 31.380 31.700 -0.244 0.000 0.788 316 W N -0.060 121.299 121.300 0.099 0.000 2.402 316 W HA -0.038 4.619 4.660 -0.005 0.000 0.286 316 W C 2.148 178.801 176.519 0.223 0.000 1.221 316 W CA 0.911 58.314 57.345 0.097 0.000 1.257 316 W CB -1.603 27.823 29.460 -0.056 0.000 1.120 316 W HN 0.005 nan 8.180 nan 0.000 0.551 317 N N 0.285 119.281 118.700 0.493 0.000 2.205 317 N HA -0.187 4.550 4.740 -0.004 0.000 0.186 317 N C 0.972 176.630 175.510 0.246 0.000 1.015 317 N CA 1.302 54.623 53.050 0.451 0.000 0.862 317 N CB -0.576 38.153 38.487 0.404 0.000 0.986 317 N HN 0.395 nan 8.380 nan 0.000 0.429 318 N N 0.368 119.152 118.700 0.141 0.000 2.571 318 N HA -0.048 4.689 4.740 -0.004 0.000 0.189 318 N C 1.222 176.763 175.510 0.052 0.000 1.154 318 N CA 0.335 53.421 53.050 0.061 0.000 0.907 318 N CB 0.411 38.883 38.487 -0.025 0.000 0.977 318 N HN 0.180 nan 8.380 nan 0.000 0.449 319 V N -2.959 117.012 119.914 0.096 0.000 3.502 319 V HA 0.129 4.247 4.120 -0.004 0.000 0.288 319 V C 1.698 177.889 176.094 0.161 0.000 1.461 319 V CA -0.205 62.153 62.300 0.096 0.000 1.029 319 V CB -0.146 31.711 31.823 0.056 0.000 0.843 319 V HN 0.078 nan 8.190 nan 0.000 0.438 320 V N 0.254 120.289 119.914 0.202 0.000 3.026 320 V HA -0.185 3.932 4.120 -0.004 0.000 0.265 320 V C 2.192 178.376 176.094 0.151 0.000 1.121 320 V CA 2.040 64.462 62.300 0.203 0.000 1.142 320 V CB -1.427 30.509 31.823 0.189 0.000 0.730 320 V HN 0.753 nan 8.190 nan 0.000 0.503 321 D N 1.171 121.645 120.400 0.123 0.000 2.263 321 D HA -0.241 4.396 4.640 -0.004 0.000 0.208 321 D C 1.984 178.356 176.300 0.119 0.000 0.971 321 D CA 1.083 55.144 54.000 0.101 0.000 0.867 321 D CB -0.318 40.528 40.800 0.077 0.000 0.929 321 D HN 0.511 nan 8.370 nan 0.000 0.492 322 R N 0.786 121.373 120.500 0.145 0.000 2.280 322 R HA 0.094 4.431 4.340 -0.004 0.000 0.207 322 R C 1.857 178.323 176.300 0.277 0.000 1.043 322 R CA 0.579 56.796 56.100 0.194 0.000 1.006 322 R CB -0.114 30.286 30.300 0.167 0.000 0.885 322 R HN 0.443 nan 8.270 nan 0.000 0.467 323 I N -3.813 116.882 120.570 0.208 0.000 3.856 323 I HA 0.436 4.603 4.170 -0.004 0.000 0.330 323 I C 0.423 176.614 176.117 0.123 0.000 1.546 323 I CA -0.172 61.229 61.300 0.168 0.000 1.132 323 I CB 0.736 38.847 38.000 0.185 0.000 1.157 323 I HN 0.076 nan 8.210 nan 0.000 0.440 324 G N 2.388 111.257 108.800 0.115 0.000 2.176 324 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.252 324 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.252 324 G C -0.094 174.853 174.900 0.079 0.000 1.024 324 G CA 0.132 45.282 45.100 0.084 0.000 0.755 324 G HN 0.535 nan 8.290 nan 0.000 0.507 325 I N 0.374 121.001 120.570 0.095 0.000 2.336 325 I HA 0.257 4.424 4.170 -0.004 0.000 0.292 325 I C 0.361 176.519 176.117 0.067 0.000 0.991 325 I CA -0.602 60.753 61.300 0.091 0.000 1.227 325 I CB 1.694 39.759 38.000 0.109 0.000 1.366 325 I HN 0.212 nan 8.210 nan 0.000 0.466 326 N N 6.401 125.128 118.700 0.044 0.000 2.609 326 N HA 0.341 5.078 4.740 -0.004 0.000 0.234 326 N C 0.969 176.497 175.510 0.030 0.000 1.001 326 N CA -0.363 52.699 53.050 0.020 0.000 0.926 326 N CB 0.822 39.296 38.487 -0.021 0.000 1.130 326 N HN 0.600 nan 8.380 nan 0.000 0.510 327 I N 2.852 123.479 120.570 0.096 0.000 2.127 327 I HA -0.318 3.849 4.170 -0.004 0.000 0.241 327 I C 2.513 178.695 176.117 0.108 0.000 1.075 327 I CA 1.210 62.631 61.300 0.202 0.000 1.334 327 I CB -0.161 37.989 38.000 0.250 0.000 1.040 327 I HN 0.614 nan 8.210 nan 0.000 0.405 328 K N 1.129 121.481 120.400 -0.080 0.000 2.127 328 K HA -0.224 4.094 4.320 -0.004 0.000 0.208 328 K C 1.915 178.329 176.600 -0.310 0.000 1.047 328 K CA 1.802 57.758 56.287 -0.551 0.000 0.927 328 K CB -0.081 31.907 32.500 -0.854 0.000 0.716 328 K HN 0.354 nan 8.250 nan 0.000 0.450 329 I N -0.432 120.022 120.570 -0.193 0.000 3.081 329 I HA -0.076 4.091 4.170 -0.004 0.000 0.274 329 I C 1.758 177.757 176.117 -0.197 0.000 1.178 329 I CA 0.429 61.628 61.300 -0.168 0.000 1.460 329 I CB 0.118 38.033 38.000 -0.140 0.000 1.137 329 I HN 0.159 nan 8.210 nan 0.000 0.443 330 E N 0.571 120.612 120.200 -0.266 0.000 2.122 330 E HA 0.021 4.368 4.350 -0.004 0.000 0.190 330 E C -0.221 175.829 176.600 -0.917 0.000 0.977 330 E CA 0.912 56.936 56.400 -0.627 0.000 0.820 330 E CB 0.320 29.552 29.700 -0.780 0.000 0.770 330 E HN 0.292 nan 8.360 nan 0.000 0.462 331 F N -0.219 119.752 119.950 0.035 0.000 2.660 331 F HA 0.293 4.818 4.527 -0.003 0.000 0.352 331 F C -2.186 173.687 175.800 0.122 0.000 1.257 331 F CA -2.152 55.898 58.000 0.082 0.000 1.200 331 F CB 1.484 40.556 39.000 0.121 0.000 1.473 331 F HN -0.139 nan 8.300 nan 0.000 0.561 332 P HA -0.228 nan 4.420 nan 0.000 0.217 332 P C 1.599 179.063 177.300 0.272 0.000 1.158 332 P CA 1.666 64.885 63.100 0.199 0.000 0.887 332 P CB 0.399 32.171 31.700 0.120 0.000 0.792 333 E N -0.735 119.598 120.200 0.221 0.000 2.072 333 E HA -0.092 4.255 4.350 -0.004 0.000 0.191 333 E C 2.125 178.844 176.600 0.199 0.000 0.985 333 E CA 0.903 57.400 56.400 0.162 0.000 0.801 333 E CB -1.021 28.712 29.700 0.056 0.000 0.750 333 E HN 0.094 nan 8.360 nan 0.000 0.452 334 V N 1.075 121.145 119.914 0.260 0.000 2.407 334 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 334 V C 2.203 178.592 176.094 0.492 0.000 1.055 334 V CA 1.687 64.225 62.300 0.397 0.000 1.049 334 V CB -0.667 31.413 31.823 0.428 0.000 0.662 334 V HN 0.227 nan 8.190 nan 0.000 0.455 335 Y N 1.383 121.846 120.300 0.271 0.000 2.145 335 Y HA -0.257 4.290 4.550 -0.004 0.000 0.286 335 Y C 2.479 178.474 175.900 0.157 0.000 1.145 335 Y CA 1.975 60.191 58.100 0.193 0.000 1.148 335 Y CB -0.267 38.273 38.460 0.133 0.000 0.981 335 Y HN 0.156 nan 8.280 nan 0.000 0.507 336 K N -1.098 119.372 120.400 0.117 0.000 2.057 336 K HA -0.216 4.101 4.320 -0.004 0.000 0.207 336 K C 1.866 178.508 176.600 0.071 0.000 1.049 336 K CA 1.714 57.992 56.287 -0.015 0.000 0.931 336 K CB -0.698 31.885 32.500 0.138 0.000 0.714 336 K HN 0.517 nan 8.250 nan 0.000 0.440 337 W N 1.207 122.489 121.300 -0.030 0.000 2.354 337 W HA -0.207 4.449 4.660 -0.007 0.000 0.315 337 W C 2.349 178.889 176.519 0.035 0.000 1.206 337 W CA 2.034 59.355 57.345 -0.041 0.000 1.290 337 W CB -0.940 28.479 29.460 -0.069 0.000 1.152 337 W HN -0.005 nan 8.180 nan 0.000 0.489 338 T N 0.429 115.028 114.554 0.075 0.000 2.881 338 T HA -0.158 4.190 4.350 -0.004 0.000 0.270 338 T C 1.942 176.558 174.700 -0.140 0.000 1.068 338 T CA 1.669 63.690 62.100 -0.132 0.000 1.131 338 T CB -0.331 68.560 68.868 0.039 0.000 0.871 338 T HN -0.097 nan 8.240 nan 0.000 0.479 339 K N 0.408 120.681 120.400 -0.210 0.000 2.062 339 K HA -0.009 4.309 4.320 -0.004 0.000 0.205 339 K C 2.197 178.674 176.600 -0.205 0.000 1.051 339 K CA 1.175 57.284 56.287 -0.297 0.000 0.941 339 K CB -0.724 31.467 32.500 -0.516 0.000 0.719 339 K HN 0.546 nan 8.250 nan 0.000 0.440 340 H N 0.417 119.441 119.070 -0.077 0.000 2.387 340 H HA -0.018 4.536 4.556 -0.004 0.000 0.299 340 H C 2.130 177.499 175.328 0.068 0.000 1.099 340 H CA 1.423 57.472 56.048 0.002 0.000 1.315 340 H CB 0.023 29.787 29.762 0.004 0.000 1.380 340 H HN 0.177 nan 8.280 nan 0.000 0.513 341 M N -0.649 119.048 119.600 0.162 0.000 2.200 341 M HA -0.121 4.356 4.480 -0.004 0.000 0.265 341 M C 2.217 178.522 176.300 0.009 0.000 1.066 341 M CA 0.951 56.301 55.300 0.083 0.000 1.127 341 M CB -0.049 32.536 32.600 -0.025 0.000 1.379 341 M HN 0.115 nan 8.290 nan 0.000 0.420 342 M N -0.052 119.529 119.600 -0.031 0.000 2.229 342 M HA -0.119 4.358 4.480 -0.004 0.000 0.264 342 M C 1.871 178.153 176.300 -0.029 0.000 1.063 342 M CA 1.607 56.880 55.300 -0.044 0.000 1.114 342 M CB -0.989 31.569 32.600 -0.071 0.000 1.387 342 M HN 0.258 nan 8.290 nan 0.000 0.420 343 R N -0.296 120.193 120.500 -0.019 0.000 2.276 343 R HA 0.067 4.405 4.340 -0.004 0.000 0.203 343 R C 0.456 176.763 176.300 0.011 0.000 1.017 343 R CA 0.047 56.142 56.100 -0.008 0.000 1.010 343 R CB -0.108 30.188 30.300 -0.006 0.000 0.900 343 R HN 0.367 nan 8.270 nan 0.000 0.469 344 R N 1.577 122.088 120.500 0.020 0.000 2.421 344 R HA 0.010 4.348 4.340 -0.004 0.000 0.305 344 R C -1.787 174.516 176.300 0.006 0.000 1.039 344 R CA -1.322 54.788 56.100 0.016 0.000 1.003 344 R CB 0.319 30.625 30.300 0.010 0.000 0.959 344 R HN -0.071 nan 8.270 nan 0.000 0.427 345 P HA -0.275 nan 4.420 nan 0.000 0.214 345 P C 1.004 178.309 177.300 0.009 0.000 1.169 345 P CA 1.778 64.882 63.100 0.007 0.000 0.908 345 P CB 0.161 31.865 31.700 0.006 0.000 0.791 346 A N -0.892 121.930 122.820 0.003 0.000 1.940 346 A HA -0.186 4.131 4.320 -0.004 0.000 0.219 346 A C 2.348 179.945 177.584 0.022 0.000 1.176 346 A CA 2.090 54.132 52.037 0.010 0.000 0.631 346 A CB -1.766 17.227 19.000 -0.012 0.000 0.814 346 A HN 0.056 nan 8.150 nan 0.000 0.446 347 V N 0.196 120.116 119.914 0.009 0.000 2.270 347 V HA -0.264 3.854 4.120 -0.004 0.000 0.245 347 V C 2.416 178.522 176.094 0.019 0.000 1.043 347 V CA 1.983 64.290 62.300 0.011 0.000 1.014 347 V CB -0.720 31.099 31.823 -0.007 0.000 0.645 347 V HN 0.579 nan 8.190 nan 0.000 0.447 348 I N 0.095 120.671 120.570 0.009 0.000 2.208 348 I HA -0.311 3.856 4.170 -0.004 0.000 0.245 348 I C 2.609 178.741 176.117 0.026 0.000 1.097 348 I CA 2.001 63.304 61.300 0.005 0.000 1.363 348 I CB -0.460 37.540 38.000 -0.001 0.000 1.051 348 I HN 0.342 nan 8.210 nan 0.000 0.413 349 K N 1.497 121.920 120.400 0.039 0.000 2.032 349 K HA -0.230 4.087 4.320 -0.004 0.000 0.209 349 K C 2.223 178.885 176.600 0.103 0.000 1.048 349 K CA 1.731 58.052 56.287 0.058 0.000 0.927 349 K CB -0.158 32.374 32.500 0.054 0.000 0.712 349 K HN 0.277 nan 8.250 nan 0.000 0.441 350 A N 1.250 124.148 122.820 0.131 0.000 1.851 350 A HA -0.153 4.164 4.320 -0.004 0.000 0.216 350 A C 2.015 179.770 177.584 0.285 0.000 1.195 350 A CA 1.445 53.612 52.037 0.217 0.000 0.622 350 A CB -0.732 18.381 19.000 0.189 0.000 0.831 350 A HN 0.318 nan 8.150 nan 0.000 0.444 351 L N -0.518 120.791 121.223 0.144 0.000 2.261 351 L HA -0.068 4.270 4.340 -0.004 0.000 0.216 351 L C 2.384 179.251 176.870 -0.006 0.000 1.114 351 L CA 1.571 56.390 54.840 -0.035 0.000 0.777 351 L CB -0.816 41.159 42.059 -0.140 0.000 0.910 351 L HN 0.357 nan 8.230 nan 0.000 0.440 352 R N -0.744 119.799 120.500 0.071 0.000 2.307 352 R HA 0.099 4.436 4.340 -0.004 0.000 0.199 352 R C 1.166 177.545 176.300 0.132 0.000 1.000 352 R CA 0.641 56.778 56.100 0.061 0.000 1.023 352 R CB -0.052 30.274 30.300 0.043 0.000 0.908 352 R HN 0.429 nan 8.270 nan 0.000 0.473 353 G N 0.780 109.739 108.800 0.266 0.000 2.137 353 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.237 353 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.237 353 G C -0.294 174.723 174.900 0.194 0.000 1.002 353 G CA 0.358 45.655 45.100 0.328 0.000 0.702 353 G HN 0.429 nan 8.290 nan 0.000 0.515 354 E N 0.000 120.284 120.200 0.141 0.000 2.725 354 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 354 E CA 0.000 56.430 56.400 0.049 0.000 0.976 354 E CB 0.000 29.720 29.700 0.033 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440