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 1yew_1_K DATA FIRST_RESID 45 DATA SEQUENCE LLDKKWLTFA LAIYTVFYLW VRWYEGVYGW SAGLDSFAPE FETYWMNFLY DATA SEQUENCE TEIVLEIVTA SILWGYLWKT RDRNLAALTP REELRRNFTH LVWLVAYAWA DATA SEQUENCE IYWGASYFTE QDGTWHQTIV RDTDFTPSHI IEFYLSYPIY IITGFAAFIY DATA SEQUENCE AKTRLPFFAX XXXXXXXXXX XXXXXXXXXX XXXXXXHTFW FMEELFVAPL DATA SEQUENCE HYGFVIFGWL ALAVM 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 45 L HA 0.000 nan 4.340 nan 0.000 0.249 45 L C 0.000 176.881 176.870 0.018 0.000 1.165 45 L CA 0.000 54.846 54.840 0.009 0.000 0.813 45 L CB 0.000 42.064 42.059 0.009 0.000 0.961 46 L N 1.269 122.520 121.223 0.046 0.000 2.037 46 L HA 0.015 4.355 4.340 0.000 0.000 0.499 46 L C -1.268 175.678 176.870 0.126 0.000 0.984 46 L CA 1.746 56.653 54.840 0.112 0.000 3.257 46 L CB -0.579 41.543 42.059 0.106 0.000 0.828 46 L HN 0.871 nan 8.230 nan 0.000 0.791 47 D N 0.985 121.343 120.400 -0.070 0.000 2.738 47 D HA 0.363 5.003 4.640 0.000 0.000 0.218 47 D C -0.952 175.263 176.300 -0.141 0.000 1.345 47 D CA -0.169 53.717 54.000 -0.190 0.000 0.943 47 D CB 1.518 41.854 40.800 -0.774 0.000 1.514 47 D HN 0.509 nan 8.370 nan 0.000 0.585 48 K N 1.299 121.663 120.400 -0.059 0.000 2.168 48 K HA 0.467 4.788 4.320 0.000 0.000 0.239 48 K C 0.224 176.845 176.600 0.035 0.000 0.999 48 K CA -1.024 55.251 56.287 -0.020 0.000 0.900 48 K CB 1.526 34.017 32.500 -0.016 0.000 1.111 48 K HN 0.254 nan 8.250 nan 0.000 0.452 49 K N 0.569 120.997 120.400 0.047 0.000 2.449 49 K HA 0.024 4.344 4.320 0.000 0.000 0.237 49 K C -0.411 176.296 176.600 0.179 0.000 1.265 49 K CA -0.365 55.972 56.287 0.084 0.000 1.193 49 K CB -0.220 32.308 32.500 0.047 0.000 1.515 49 K HN 0.661 nan 8.250 nan 0.000 0.259 50 W N 2.677 123.962 121.300 -0.026 0.000 2.704 50 W HA 0.048 4.709 4.660 0.000 0.000 0.266 50 W C 1.408 177.940 176.519 0.022 0.000 1.266 50 W CA -0.223 57.104 57.345 -0.031 0.000 1.377 50 W CB 0.240 29.640 29.460 -0.100 0.000 1.082 50 W HN 0.467 nan 8.180 nan 0.000 0.608 51 L N 0.510 121.853 121.223 0.199 0.000 2.187 51 L HA -0.151 4.189 4.340 0.000 0.000 0.213 51 L C 1.484 178.389 176.870 0.059 0.000 1.100 51 L CA 2.350 57.245 54.840 0.092 0.000 0.765 51 L CB -1.426 40.667 42.059 0.057 0.000 0.904 51 L HN -0.128 nan 8.230 nan 0.000 0.437 52 T N 0.236 114.837 114.554 0.077 0.000 2.737 52 T HA -0.178 4.172 4.350 0.000 0.000 0.265 52 T C 1.530 176.269 174.700 0.064 0.000 1.038 52 T CA 1.619 63.751 62.100 0.053 0.000 1.144 52 T CB -0.475 68.427 68.868 0.056 0.000 0.866 52 T HN 0.460 nan 8.240 nan 0.000 0.434 53 F N 2.486 122.393 119.950 -0.071 0.000 2.027 53 F HA -0.190 4.338 4.527 0.000 0.000 0.297 53 F C 2.532 178.265 175.800 -0.112 0.000 1.129 53 F CA 1.621 59.541 58.000 -0.133 0.000 1.195 53 F CB -0.812 38.026 39.000 -0.270 0.000 0.960 53 F HN 0.154 nan 8.300 nan 0.000 0.485 54 A N 0.416 123.311 122.820 0.124 0.000 2.009 54 A HA -0.219 4.101 4.320 0.000 0.000 0.222 54 A C 2.324 180.032 177.584 0.206 0.000 1.175 54 A CA 2.153 54.255 52.037 0.108 0.000 0.651 54 A CB -1.149 17.878 19.000 0.044 0.000 0.815 54 A HN 0.598 nan 8.150 nan 0.000 0.459 55 L N -1.898 119.372 121.223 0.079 0.000 2.145 55 L HA -0.017 4.323 4.340 0.000 0.000 0.201 55 L C 3.074 180.063 176.870 0.199 0.000 1.075 55 L CA 0.944 55.810 54.840 0.042 0.000 0.773 55 L CB -0.566 41.382 42.059 -0.186 0.000 0.936 55 L HN 0.431 nan 8.230 nan 0.000 0.451 56 A N 0.126 122.971 122.820 0.043 0.000 1.930 56 A HA -0.226 4.094 4.320 0.000 0.000 0.217 56 A C 2.129 179.680 177.584 -0.055 0.000 1.175 56 A CA 1.326 53.380 52.037 0.028 0.000 0.627 56 A CB -0.580 18.391 19.000 -0.049 0.000 0.815 56 A HN 0.325 nan 8.150 nan 0.000 0.443 57 I N -1.065 119.303 120.570 -0.337 0.000 2.185 57 I HA -0.301 3.869 4.170 0.000 0.000 0.246 57 I C 2.162 178.037 176.117 -0.403 0.000 1.088 57 I CA 1.755 62.678 61.300 -0.629 0.000 1.347 57 I CB -0.440 36.804 38.000 -1.259 0.000 1.041 57 I HN 0.454 nan 8.210 nan 0.000 0.415 58 Y N 0.126 120.364 120.300 -0.103 0.000 2.206 58 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 58 Y C 2.649 178.466 175.900 -0.139 0.000 1.123 58 Y CA 1.770 59.758 58.100 -0.186 0.000 1.142 58 Y CB -1.356 37.116 38.460 0.021 0.000 1.006 58 Y HN 0.081 nan 8.280 nan 0.000 0.518 59 T N 0.268 115.048 114.554 0.378 0.000 2.665 59 T HA -0.214 4.136 4.350 0.000 0.000 0.268 59 T C 2.029 176.836 174.700 0.178 0.000 1.035 59 T CA 2.056 64.388 62.100 0.387 0.000 1.151 59 T CB -0.885 68.325 68.868 0.569 0.000 0.862 59 T HN 0.225 nan 8.240 nan 0.000 0.438 60 V N 0.695 120.674 119.914 0.108 0.000 2.223 60 V HA -0.117 4.003 4.120 0.000 0.000 0.244 60 V C 2.051 178.196 176.094 0.086 0.000 1.045 60 V CA 1.760 64.104 62.300 0.074 0.000 1.000 60 V CB -1.429 30.400 31.823 0.011 0.000 0.635 60 V HN 0.369 nan 8.190 nan 0.000 0.445 61 F N 0.751 120.618 119.950 -0.139 0.000 2.087 61 F HA -0.274 4.253 4.527 0.000 0.000 0.299 61 F C 2.328 178.145 175.800 0.029 0.000 1.100 61 F CA 1.998 59.904 58.000 -0.155 0.000 1.226 61 F CB -0.497 38.249 39.000 -0.424 0.000 0.983 61 F HN 0.115 nan 8.300 nan 0.000 0.479 62 Y N -1.334 118.953 120.300 -0.021 0.000 2.337 62 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 62 Y C 2.120 177.969 175.900 -0.085 0.000 1.123 62 Y CA -0.007 57.986 58.100 -0.179 0.000 1.201 62 Y CB -0.138 37.852 38.460 -0.785 0.000 1.011 62 Y HN 0.049 nan 8.280 nan 0.000 0.545 63 L N -1.069 120.226 121.223 0.120 0.000 2.201 63 L HA -0.204 4.136 4.340 0.000 0.000 0.212 63 L C 2.001 179.007 176.870 0.228 0.000 1.105 63 L CA 1.387 56.330 54.840 0.171 0.000 0.775 63 L CB -1.200 40.962 42.059 0.172 0.000 0.913 63 L HN 0.444 nan 8.230 nan 0.000 0.440 64 W N -0.494 120.827 121.300 0.036 0.000 2.379 64 W HA -0.171 4.489 4.660 0.000 0.000 0.307 64 W C 2.247 178.901 176.519 0.224 0.000 1.200 64 W CA 1.776 59.185 57.345 0.107 0.000 1.297 64 W CB -0.302 29.120 29.460 -0.064 0.000 1.140 64 W HN -0.093 nan 8.180 nan 0.000 0.507 65 V N 1.673 121.584 119.914 -0.004 0.000 2.255 65 V HA -0.348 3.772 4.120 0.000 0.000 0.247 65 V C 2.485 178.549 176.094 -0.050 0.000 1.051 65 V CA 2.534 64.720 62.300 -0.191 0.000 1.018 65 V CB -1.305 30.548 31.823 0.049 0.000 0.641 65 V HN 0.211 nan 8.190 nan 0.000 0.445 66 R N -0.296 120.296 120.500 0.154 0.000 2.103 66 R HA -0.259 4.081 4.340 0.000 0.000 0.242 66 R C 1.990 178.340 176.300 0.083 0.000 1.142 66 R CA 2.408 58.621 56.100 0.189 0.000 0.960 66 R CB -0.880 29.572 30.300 0.254 0.000 0.858 66 R HN 0.661 nan 8.270 nan 0.000 0.439 67 W N 0.100 121.345 121.300 -0.092 0.000 2.332 67 W HA -0.293 4.367 4.660 0.000 0.000 0.321 67 W C 1.937 178.303 176.519 -0.256 0.000 1.219 67 W CA 1.991 59.243 57.345 -0.154 0.000 1.277 67 W CB -1.198 28.163 29.460 -0.164 0.000 1.161 67 W HN 0.234 nan 8.180 nan 0.000 0.476 68 Y N 2.039 121.793 120.300 -0.910 0.000 2.114 68 Y HA -0.348 4.202 4.550 0.000 0.000 0.282 68 Y C 2.652 178.038 175.900 -0.856 0.000 1.165 68 Y CA 3.249 60.513 58.100 -1.394 0.000 1.148 68 Y CB -0.731 36.950 38.460 -1.299 0.000 0.972 68 Y HN 0.390 nan 8.280 nan 0.000 0.504 69 E N -1.233 118.732 120.200 -0.392 0.000 2.158 69 E HA -0.026 4.324 4.350 0.000 0.000 0.191 69 E C 2.416 178.885 176.600 -0.218 0.000 0.982 69 E CA 0.890 57.210 56.400 -0.133 0.000 0.823 69 E CB -0.830 28.882 29.700 0.021 0.000 0.766 69 E HN 0.456 nan 8.360 nan 0.000 0.468 70 G N 1.461 110.123 108.800 -0.229 0.000 2.440 70 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 70 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 70 G C 1.658 176.465 174.900 -0.155 0.000 1.154 70 G CA 0.978 46.019 45.100 -0.098 0.000 0.767 70 G HN 0.262 nan 8.290 nan 0.000 0.552 71 V N -0.988 118.600 119.914 -0.543 0.000 2.951 71 V HA 0.142 4.262 4.120 0.000 0.000 0.255 71 V C 1.741 177.458 176.094 -0.628 0.000 1.088 71 V CA 0.995 62.892 62.300 -0.672 0.000 1.109 71 V CB -0.241 30.960 31.823 -1.036 0.000 0.724 71 V HN 0.459 nan 8.190 nan 0.000 0.471 72 Y N -0.425 119.665 120.300 -0.350 0.000 2.426 72 Y HA 0.419 4.969 4.550 0.000 0.000 0.249 72 Y C 2.240 178.209 175.900 0.116 0.000 1.103 72 Y CA -0.143 57.814 58.100 -0.238 0.000 1.256 72 Y CB -0.636 37.435 38.460 -0.649 0.000 1.208 72 Y HN 0.164 nan 8.280 nan 0.000 0.519 73 G N 0.138 109.018 108.800 0.133 0.000 2.440 73 G HA2 -0.198 3.763 3.960 0.000 0.000 0.218 73 G HA3 -0.198 3.763 3.960 0.000 0.000 0.218 73 G C 0.493 175.336 174.900 -0.094 0.000 1.154 73 G CA 0.198 45.190 45.100 -0.179 0.000 0.767 73 G HN 0.171 nan 8.290 nan 0.000 0.552 74 W N 0.610 121.960 121.300 0.082 0.000 2.365 74 W HA 0.506 5.167 4.660 0.000 0.000 0.316 74 W C 0.104 176.652 176.519 0.049 0.000 1.164 74 W CA -0.372 57.024 57.345 0.085 0.000 1.204 74 W CB 0.623 30.116 29.460 0.054 0.000 1.213 74 W HN 0.186 nan 8.180 nan 0.000 0.539 75 S N 1.393 117.236 115.700 0.239 0.000 3.598 75 S HA 0.085 4.555 4.470 0.000 0.000 0.602 75 S C 0.374 175.016 174.600 0.070 0.000 0.614 75 S CA 0.694 58.967 58.200 0.122 0.000 1.417 75 S CB -1.491 61.764 63.200 0.093 0.000 0.922 75 S HN 1.475 nan 8.310 nan 0.000 0.924 76 A N 1.957 124.822 122.820 0.074 0.000 1.479 76 A HA 0.004 4.325 4.320 0.000 0.000 0.203 76 A C 1.556 179.383 177.584 0.405 0.000 0.644 76 A CA 0.656 52.771 52.037 0.131 0.000 1.177 76 A CB -1.655 17.254 19.000 -0.151 0.000 1.437 76 A HN 2.255 nan 8.150 nan 0.000 0.715 77 G N -0.351 108.688 108.800 0.397 0.000 3.262 77 G HA2 0.417 4.377 3.960 0.000 0.000 0.228 77 G HA3 0.417 4.377 3.960 0.000 0.000 0.228 77 G C 1.068 175.974 174.900 0.010 0.000 1.197 77 G CA 0.906 46.101 45.100 0.158 0.000 0.819 77 G HN 0.586 nan 8.290 nan 0.000 0.531 78 L N -0.816 120.417 121.223 0.017 0.000 2.116 78 L HA 0.244 4.584 4.340 0.000 0.000 0.200 78 L C 0.589 177.378 176.870 -0.135 0.000 1.084 78 L CA 0.387 55.188 54.840 -0.066 0.000 0.766 78 L CB 0.053 42.097 42.059 -0.024 0.000 0.930 78 L HN 0.018 nan 8.230 nan 0.000 0.453 79 D N -0.626 119.713 120.400 -0.100 0.000 2.412 79 D HA 0.082 4.722 4.640 0.000 0.000 0.224 79 D C 1.131 177.247 176.300 -0.306 0.000 1.093 79 D CA 0.039 53.956 54.000 -0.139 0.000 0.850 79 D CB 1.217 42.009 40.800 -0.014 0.000 1.046 79 D HN 0.081 nan 8.370 nan 0.000 0.507 80 S N 2.932 118.228 115.700 -0.672 0.000 2.399 80 S HA -0.187 4.283 4.470 0.000 0.000 0.231 80 S C 1.616 175.897 174.600 -0.532 0.000 1.022 80 S CA 0.614 58.035 58.200 -1.299 0.000 0.983 80 S CB -0.418 61.971 63.200 -1.353 0.000 0.803 80 S HN 0.461 nan 8.310 nan 0.000 0.480 81 F N 2.645 122.492 119.950 -0.171 0.000 2.771 81 F HA 0.451 4.978 4.527 0.000 0.000 0.299 81 F C 1.440 177.258 175.800 0.030 0.000 1.177 81 F CA -0.120 57.862 58.000 -0.030 0.000 1.450 81 F CB -0.650 38.332 39.000 -0.030 0.000 1.114 81 F HN 0.282 nan 8.300 nan 0.000 0.587 82 A N 0.143 123.069 122.820 0.176 0.000 2.310 82 A HA 0.421 4.741 4.320 0.000 0.000 0.299 82 A C -1.419 176.290 177.584 0.209 0.000 1.147 82 A CA -1.336 50.802 52.037 0.169 0.000 0.818 82 A CB 0.318 19.394 19.000 0.127 0.000 1.096 82 A HN -0.004 nan 8.150 nan 0.000 0.495 83 P HA -0.174 nan 4.420 nan 0.000 0.217 83 P C 0.706 178.126 177.300 0.200 0.000 1.148 83 P CA 1.472 64.676 63.100 0.174 0.000 0.828 83 P CB 0.225 32.002 31.700 0.128 0.000 0.783 84 E N -2.032 118.281 120.200 0.189 0.000 2.268 84 E HA -0.134 4.216 4.350 0.000 0.000 0.195 84 E C 1.567 178.325 176.600 0.264 0.000 0.995 84 E CA 0.663 57.171 56.400 0.181 0.000 0.836 84 E CB -0.830 28.872 29.700 0.004 0.000 0.763 84 E HN 0.309 nan 8.360 nan 0.000 0.491 85 F N 0.956 121.004 119.950 0.163 0.000 2.293 85 F HA -0.053 4.474 4.527 0.000 0.000 0.297 85 F C 2.177 178.116 175.800 0.231 0.000 1.089 85 F CA 0.897 59.041 58.000 0.241 0.000 1.377 85 F CB 0.321 39.409 39.000 0.146 0.000 1.051 85 F HN -0.095 nan 8.300 nan 0.000 0.511 86 E N 0.376 120.740 120.200 0.273 0.000 2.017 86 E HA -0.211 4.139 4.350 0.000 0.000 0.193 86 E C 2.281 178.934 176.600 0.088 0.000 0.997 86 E CA 2.638 59.140 56.400 0.169 0.000 0.804 86 E CB -0.827 28.982 29.700 0.182 0.000 0.757 86 E HN 0.449 nan 8.360 nan 0.000 0.448 87 T N -1.988 112.632 114.554 0.111 0.000 2.770 87 T HA -0.145 4.206 4.350 0.000 0.000 0.263 87 T C 1.858 176.504 174.700 -0.089 0.000 1.039 87 T CA 1.373 63.487 62.100 0.023 0.000 1.142 87 T CB -0.779 68.098 68.868 0.015 0.000 0.868 87 T HN 0.210 nan 8.240 nan 0.000 0.435 88 Y N -0.955 119.206 120.300 -0.231 0.000 2.519 88 Y HA 0.295 4.845 4.550 0.000 0.000 0.287 88 Y C 1.687 177.181 175.900 -0.677 0.000 1.128 88 Y CA -0.323 57.492 58.100 -0.476 0.000 1.282 88 Y CB -0.098 37.898 38.460 -0.773 0.000 1.027 88 Y HN 0.317 nan 8.280 nan 0.000 0.551 89 W N -3.595 117.574 121.300 -0.217 0.000 4.011 89 W HA 0.051 4.711 4.660 0.000 0.000 0.213 89 W C 1.988 178.233 176.519 -0.457 0.000 1.060 89 W CA -0.117 56.936 57.345 -0.485 0.000 1.775 89 W CB -0.186 28.592 29.460 -1.135 0.000 0.793 89 W HN -0.286 nan 8.180 nan 0.000 0.863 90 M N 0.914 120.355 119.600 -0.265 0.000 2.077 90 M HA -0.136 4.344 4.480 0.000 0.000 0.261 90 M C 1.381 177.478 176.300 -0.339 0.000 1.070 90 M CA 1.738 56.875 55.300 -0.272 0.000 1.125 90 M CB -1.743 30.812 32.600 -0.075 0.000 1.339 90 M HN 0.041 nan 8.290 nan 0.000 0.409 91 N N 0.062 118.727 118.700 -0.057 0.000 2.060 91 N HA -0.208 4.533 4.740 0.000 0.000 0.195 91 N C 1.540 177.019 175.510 -0.052 0.000 1.028 91 N CA 1.598 54.681 53.050 0.056 0.000 0.861 91 N CB -0.498 38.019 38.487 0.049 0.000 1.029 91 N HN 0.193 nan 8.380 nan 0.000 0.428 92 F N 1.273 121.105 119.950 -0.197 0.000 2.063 92 F HA -0.328 4.200 4.527 0.000 0.000 0.297 92 F C 2.094 177.784 175.800 -0.184 0.000 1.099 92 F CA 1.396 59.295 58.000 -0.168 0.000 1.220 92 F CB -0.374 38.542 39.000 -0.140 0.000 0.972 92 F HN 0.084 nan 8.300 nan 0.000 0.487 93 L N -0.752 120.436 121.223 -0.058 0.000 1.951 93 L HA -0.352 3.988 4.340 0.000 0.000 0.222 93 L C 2.515 179.232 176.870 -0.256 0.000 1.078 93 L CA 2.407 57.097 54.840 -0.250 0.000 0.778 93 L CB -1.051 40.611 42.059 -0.662 0.000 0.893 93 L HN 0.272 nan 8.230 nan 0.000 0.436 94 Y N -1.079 119.175 120.300 -0.076 0.000 2.333 94 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 94 Y C 2.624 178.469 175.900 -0.092 0.000 1.144 94 Y CA 1.022 59.068 58.100 -0.090 0.000 1.228 94 Y CB -1.490 36.914 38.460 -0.093 0.000 0.985 94 Y HN 0.192 nan 8.280 nan 0.000 0.542 95 T N 0.741 115.300 114.554 0.008 0.000 2.607 95 T HA -0.269 4.082 4.350 0.000 0.000 0.267 95 T C 1.774 176.408 174.700 -0.111 0.000 1.049 95 T CA 1.977 64.019 62.100 -0.096 0.000 1.162 95 T CB -0.370 68.361 68.868 -0.228 0.000 0.863 95 T HN 0.701 nan 8.240 nan 0.000 0.424 96 E N 0.981 121.114 120.200 -0.111 0.000 2.072 96 E HA -0.107 4.243 4.350 0.000 0.000 0.190 96 E C 2.205 178.797 176.600 -0.013 0.000 0.982 96 E CA 0.947 57.315 56.400 -0.053 0.000 0.803 96 E CB -0.397 29.328 29.700 0.042 0.000 0.755 96 E HN 0.339 nan 8.360 nan 0.000 0.453 97 I N 1.853 122.428 120.570 0.008 0.000 2.118 97 I HA -0.251 3.919 4.170 0.000 0.000 0.241 97 I C 2.709 178.817 176.117 -0.015 0.000 1.070 97 I CA 0.956 62.265 61.300 0.015 0.000 1.327 97 I CB -1.147 36.864 38.000 0.019 0.000 1.034 97 I HN 0.074 nan 8.210 nan 0.000 0.405 98 V N 1.222 121.125 119.914 -0.019 0.000 2.252 98 V HA -0.300 3.820 4.120 0.000 0.000 0.249 98 V C 2.697 178.751 176.094 -0.067 0.000 1.056 98 V CA 1.769 64.046 62.300 -0.039 0.000 1.022 98 V CB -0.599 31.203 31.823 -0.035 0.000 0.641 98 V HN 0.344 nan 8.190 nan 0.000 0.445 99 L N -0.561 120.615 121.223 -0.078 0.000 2.012 99 L HA -0.256 4.085 4.340 0.000 0.000 0.210 99 L C 2.589 179.391 176.870 -0.114 0.000 1.073 99 L CA 2.050 56.827 54.840 -0.104 0.000 0.748 99 L CB -0.773 41.213 42.059 -0.121 0.000 0.891 99 L HN 0.441 nan 8.230 nan 0.000 0.431 100 E N 0.361 120.506 120.200 -0.092 0.000 2.023 100 E HA -0.242 4.108 4.350 0.000 0.000 0.196 100 E C 2.232 178.738 176.600 -0.158 0.000 1.003 100 E CA 1.460 57.799 56.400 -0.102 0.000 0.809 100 E CB -0.150 29.527 29.700 -0.037 0.000 0.755 100 E HN 0.399 nan 8.360 nan 0.000 0.449 101 I N 0.692 121.187 120.570 -0.125 0.000 2.118 101 I HA -0.332 3.838 4.170 0.000 0.000 0.241 101 I C 2.409 178.419 176.117 -0.179 0.000 1.070 101 I CA 1.118 62.328 61.300 -0.149 0.000 1.327 101 I CB -0.492 37.455 38.000 -0.090 0.000 1.034 101 I HN 0.041 nan 8.210 nan 0.000 0.405 102 V N 0.902 120.735 119.914 -0.136 0.000 2.233 102 V HA -0.327 3.793 4.120 0.000 0.000 0.247 102 V C 2.546 178.543 176.094 -0.161 0.000 1.050 102 V CA 2.748 64.972 62.300 -0.126 0.000 1.010 102 V CB -1.156 30.609 31.823 -0.097 0.000 0.637 102 V HN 0.548 nan 8.190 nan 0.000 0.444 103 T N 0.736 115.185 114.554 -0.175 0.000 2.595 103 T HA -0.247 4.103 4.350 0.000 0.000 0.264 103 T C 2.073 176.587 174.700 -0.311 0.000 1.058 103 T CA 1.788 63.773 62.100 -0.191 0.000 1.166 103 T CB -0.826 67.941 68.868 -0.168 0.000 0.863 103 T HN 0.570 nan 8.240 nan 0.000 0.415 104 A N 1.723 124.258 122.820 -0.475 0.000 1.927 104 A HA -0.204 4.116 4.320 0.000 0.000 0.220 104 A C 2.629 179.628 177.584 -0.974 0.000 1.185 104 A CA 2.371 53.789 52.037 -1.031 0.000 0.639 104 A CB -1.210 17.052 19.000 -1.229 0.000 0.820 104 A HN 0.468 nan 8.150 nan 0.000 0.451 105 S N -0.135 115.274 115.700 -0.485 0.000 2.354 105 S HA -0.209 4.261 4.470 0.000 0.000 0.219 105 S C 1.925 176.473 174.600 -0.087 0.000 1.035 105 S CA 1.746 59.816 58.200 -0.216 0.000 1.037 105 S CB -0.698 62.428 63.200 -0.123 0.000 0.956 105 S HN 0.928 nan 8.310 nan 0.000 0.428 106 I N 0.335 120.861 120.570 -0.074 0.000 2.361 106 I HA -0.051 4.119 4.170 0.000 0.000 0.251 106 I C 1.842 178.024 176.117 0.107 0.000 1.133 106 I CA 1.334 62.650 61.300 0.027 0.000 1.413 106 I CB -0.436 37.562 38.000 -0.002 0.000 1.073 106 I HN 0.219 nan 8.210 nan 0.000 0.424 107 L N -0.525 120.707 121.223 0.014 0.000 2.068 107 L HA -0.076 4.264 4.340 0.000 0.000 0.204 107 L C 2.359 179.460 176.870 0.386 0.000 1.076 107 L CA 1.699 56.630 54.840 0.150 0.000 0.753 107 L CB -0.694 41.394 42.059 0.047 0.000 0.910 107 L HN 0.417 nan 8.230 nan 0.000 0.439 108 W N 0.287 121.700 121.300 0.189 0.000 2.407 108 W HA 0.034 4.694 4.660 0.000 0.000 0.305 108 W C 2.510 179.174 176.519 0.242 0.000 1.196 108 W CA 0.773 58.236 57.345 0.198 0.000 1.311 108 W CB -1.775 27.756 29.460 0.118 0.000 1.135 108 W HN 0.211 nan 8.180 nan 0.000 0.514 109 G N -0.090 108.958 108.800 0.414 0.000 2.513 109 G HA2 -0.386 3.574 3.960 0.000 0.000 0.219 109 G HA3 -0.386 3.574 3.960 0.000 0.000 0.219 109 G C 1.434 176.536 174.900 0.337 0.000 1.160 109 G CA 1.476 46.771 45.100 0.325 0.000 0.767 109 G HN 0.272 nan 8.290 nan 0.000 0.571 110 Y N 1.278 121.713 120.300 0.224 0.000 2.014 110 Y HA -0.185 4.365 4.550 0.000 0.000 0.270 110 Y C 2.719 178.755 175.900 0.227 0.000 1.145 110 Y CA 2.043 60.265 58.100 0.203 0.000 1.106 110 Y CB -0.642 37.939 38.460 0.201 0.000 0.968 110 Y HN 0.127 nan 8.280 nan 0.000 0.484 111 L N -0.867 120.527 121.223 0.287 0.000 2.042 111 L HA -0.285 4.055 4.340 0.000 0.000 0.210 111 L C 2.604 179.531 176.870 0.095 0.000 1.076 111 L CA 1.715 56.661 54.840 0.176 0.000 0.749 111 L CB -0.940 41.345 42.059 0.376 0.000 0.893 111 L HN 0.553 nan 8.230 nan 0.000 0.432 112 W N 1.354 122.693 121.300 0.066 0.000 2.355 112 W HA -0.224 4.436 4.660 0.000 0.000 0.309 112 W C 2.435 178.945 176.519 -0.015 0.000 1.206 112 W CA 1.445 58.810 57.345 0.033 0.000 1.284 112 W CB -0.013 29.491 29.460 0.074 0.000 1.145 112 W HN 0.043 nan 8.180 nan 0.000 0.502 113 K N 0.595 121.017 120.400 0.036 0.000 2.097 113 K HA -0.117 4.204 4.320 0.000 0.000 0.205 113 K C 1.942 178.413 176.600 -0.215 0.000 1.050 113 K CA 2.067 58.306 56.287 -0.079 0.000 0.938 113 K CB -1.122 31.408 32.500 0.049 0.000 0.718 113 K HN 0.198 nan 8.250 nan 0.000 0.442 114 T N -0.759 113.627 114.554 -0.280 0.000 3.380 114 T HA 0.046 4.396 4.350 0.000 0.000 0.250 114 T C 0.590 175.132 174.700 -0.263 0.000 1.082 114 T CA -0.490 61.430 62.100 -0.300 0.000 0.968 114 T CB -0.470 68.126 68.868 -0.454 0.000 1.027 114 T HN 0.145 nan 8.240 nan 0.000 0.575 115 R N 1.632 121.925 120.500 -0.345 0.000 2.484 115 R HA -0.013 4.327 4.340 0.000 0.000 0.293 115 R C -0.625 175.492 176.300 -0.306 0.000 1.023 115 R CA -0.293 55.567 56.100 -0.399 0.000 1.037 115 R CB 0.029 29.883 30.300 -0.744 0.000 0.951 115 R HN 0.107 nan 8.270 nan 0.000 0.418 116 D N 3.807 124.063 120.400 -0.240 0.000 2.376 116 D HA -0.079 4.561 4.640 0.000 0.000 0.278 116 D C 1.087 177.279 176.300 -0.180 0.000 1.384 116 D CA 0.132 54.025 54.000 -0.178 0.000 1.033 116 D CB 0.502 41.213 40.800 -0.148 0.000 1.102 116 D HN 0.593 nan 8.370 nan 0.000 0.530 117 R N 4.249 124.650 120.500 -0.164 0.000 2.109 117 R HA -0.128 4.212 4.340 0.000 0.000 0.227 117 R C 0.585 176.812 176.300 -0.120 0.000 1.132 117 R CA 1.480 57.488 56.100 -0.153 0.000 0.907 117 R CB -0.551 29.674 30.300 -0.125 0.000 0.825 117 R HN 0.534 nan 8.270 nan 0.000 0.432 118 N N 1.058 119.703 118.700 -0.092 0.000 2.469 118 N HA 0.046 4.786 4.740 0.000 0.000 0.239 118 N C 0.456 175.922 175.510 -0.073 0.000 1.053 118 N CA -0.051 52.955 53.050 -0.074 0.000 0.937 118 N CB 0.711 39.164 38.487 -0.057 0.000 1.163 118 N HN 0.512 nan 8.380 nan 0.000 0.509 119 L N 1.801 122.977 121.223 -0.078 0.000 2.664 119 L HA 0.463 4.803 4.340 0.000 0.000 0.233 119 L C 1.976 178.810 176.870 -0.059 0.000 1.113 119 L CA -0.185 54.611 54.840 -0.073 0.000 0.896 119 L CB -0.060 41.944 42.059 -0.091 0.000 1.163 119 L HN 0.336 nan 8.230 nan 0.000 0.497 120 A N 1.805 124.592 122.820 -0.055 0.000 1.944 120 A HA -0.146 4.174 4.320 0.000 0.000 0.222 120 A C 1.437 178.998 177.584 -0.039 0.000 1.237 120 A CA 2.166 54.176 52.037 -0.045 0.000 0.668 120 A CB -0.856 18.119 19.000 -0.040 0.000 0.830 120 A HN 0.729 nan 8.150 nan 0.000 0.471 121 A N -1.166 121.632 122.820 -0.037 0.000 2.363 121 A HA 0.675 4.995 4.320 0.000 0.000 0.296 121 A C -0.835 176.730 177.584 -0.031 0.000 1.237 121 A CA -0.281 51.737 52.037 -0.032 0.000 0.773 121 A CB 0.553 19.537 19.000 -0.027 0.000 1.153 121 A HN 0.466 nan 8.150 nan 0.000 0.473 122 L N 2.691 123.896 121.223 -0.030 0.000 2.580 122 L HA 0.344 4.684 4.340 0.000 0.000 0.266 122 L C 0.606 177.466 176.870 -0.018 0.000 0.955 122 L CA -0.483 54.342 54.840 -0.025 0.000 0.886 122 L CB 2.312 44.352 42.059 -0.030 0.000 1.263 122 L HN 0.881 nan 8.230 nan 0.000 0.406 123 T N 0.428 114.975 114.554 -0.012 0.000 2.819 123 T HA -0.071 4.279 4.350 0.000 0.000 0.320 123 T C -1.456 173.242 174.700 -0.003 0.000 1.044 123 T CA -0.406 61.690 62.100 -0.007 0.000 1.135 123 T CB -0.115 68.751 68.868 -0.002 0.000 1.089 123 T HN 0.519 nan 8.240 nan 0.000 0.502 124 P HA -0.090 nan 4.420 nan 0.000 0.220 124 P C 1.483 178.795 177.300 0.020 0.000 1.148 124 P CA 0.923 64.027 63.100 0.007 0.000 0.803 124 P CB 0.057 31.762 31.700 0.007 0.000 0.782 125 R N 0.264 120.775 120.500 0.017 0.000 2.115 125 R HA -0.099 4.241 4.340 0.000 0.000 0.230 125 R C 2.309 178.634 176.300 0.042 0.000 1.111 125 R CA 1.231 57.347 56.100 0.027 0.000 0.976 125 R CB -0.248 30.063 30.300 0.019 0.000 0.870 125 R HN 0.058 nan 8.270 nan 0.000 0.445 126 E N 0.302 120.522 120.200 0.034 0.000 2.051 126 E HA -0.178 4.172 4.350 0.000 0.000 0.189 126 E C 1.272 177.905 176.600 0.055 0.000 0.979 126 E CA 0.742 57.170 56.400 0.046 0.000 0.803 126 E CB -0.127 29.588 29.700 0.026 0.000 0.761 126 E HN 0.453 nan 8.360 nan 0.000 0.451 127 E N 0.545 120.763 120.200 0.030 0.000 2.527 127 E HA -0.121 4.230 4.350 0.000 0.000 0.204 127 E C 1.295 177.918 176.600 0.037 0.000 1.132 127 E CA 0.020 56.434 56.400 0.022 0.000 0.905 127 E CB 0.184 29.880 29.700 -0.007 0.000 0.875 127 E HN 0.067 nan 8.360 nan 0.000 0.548 128 L N -0.716 120.539 121.223 0.054 0.000 2.614 128 L HA 0.113 4.453 4.340 0.000 0.000 0.185 128 L C 2.250 179.181 176.870 0.102 0.000 1.098 128 L CA 0.539 55.400 54.840 0.035 0.000 0.852 128 L CB -0.637 41.439 42.059 0.029 0.000 1.213 128 L HN 0.043 nan 8.230 nan 0.000 0.491 129 R N 0.506 121.104 120.500 0.163 0.000 2.140 129 R HA -0.224 4.117 4.340 0.000 0.000 0.250 129 R C 2.257 178.731 176.300 0.291 0.000 1.150 129 R CA 2.051 58.292 56.100 0.235 0.000 0.966 129 R CB -0.156 30.231 30.300 0.145 0.000 0.869 129 R HN 0.240 nan 8.270 nan 0.000 0.445 130 R N -0.100 120.550 120.500 0.251 0.000 2.056 130 R HA -0.010 4.330 4.340 0.000 0.000 0.227 130 R C 1.495 178.072 176.300 0.462 0.000 1.149 130 R CA 1.893 58.204 56.100 0.352 0.000 0.937 130 R CB -0.381 30.056 30.300 0.227 0.000 0.835 130 R HN 0.573 nan 8.270 nan 0.000 0.430 131 N N 0.076 118.974 118.700 0.328 0.000 2.551 131 N HA -0.083 4.657 4.740 0.000 0.000 0.199 131 N C 0.310 176.033 175.510 0.355 0.000 1.277 131 N CA 0.026 53.316 53.050 0.401 0.000 0.870 131 N CB 0.114 38.773 38.487 0.287 0.000 1.028 131 N HN 0.064 nan 8.380 nan 0.000 0.452 132 F N 1.967 122.109 119.950 0.319 0.000 2.204 132 F HA 0.077 4.605 4.527 0.000 0.000 0.276 132 F C 2.536 178.493 175.800 0.263 0.000 1.085 132 F CA 0.314 58.468 58.000 0.256 0.000 1.160 132 F CB -0.944 38.165 39.000 0.182 0.000 1.091 132 F HN -0.045 nan 8.300 nan 0.000 0.522 133 T N -0.745 114.085 114.554 0.460 0.000 2.680 133 T HA -0.350 4.001 4.350 0.000 0.000 0.268 133 T C 1.776 176.662 174.700 0.309 0.000 1.033 133 T CA 2.220 64.492 62.100 0.286 0.000 1.152 133 T CB -0.732 68.235 68.868 0.165 0.000 0.859 133 T HN 0.341 nan 8.240 nan 0.000 0.452 134 H N 0.919 120.265 119.070 0.459 0.000 2.319 134 H HA -0.057 4.499 4.556 0.000 0.000 0.297 134 H C 2.061 177.710 175.328 0.534 0.000 1.097 134 H CA 1.480 57.888 56.048 0.600 0.000 1.285 134 H CB -0.723 29.485 29.762 0.743 0.000 1.368 134 H HN 0.230 nan 8.280 nan 0.000 0.495 135 L N 0.060 121.430 121.223 0.244 0.000 2.046 135 L HA -0.102 4.238 4.340 0.000 0.000 0.208 135 L C 2.485 179.473 176.870 0.196 0.000 1.077 135 L CA 1.348 56.286 54.840 0.164 0.000 0.747 135 L CB -0.879 41.388 42.059 0.346 0.000 0.896 135 L HN 0.280 nan 8.230 nan 0.000 0.432 136 V N -1.291 118.755 119.914 0.220 0.000 2.282 136 V HA -0.369 3.751 4.120 0.000 0.000 0.249 136 V C 2.257 178.440 176.094 0.147 0.000 1.057 136 V CA 2.359 64.749 62.300 0.150 0.000 1.032 136 V CB -1.181 30.723 31.823 0.136 0.000 0.645 136 V HN 0.564 nan 8.190 nan 0.000 0.447 137 W N -0.678 120.721 121.300 0.165 0.000 2.317 137 W HA -0.242 4.418 4.660 0.000 0.000 0.318 137 W C 2.322 178.971 176.519 0.216 0.000 1.227 137 W CA 1.066 58.526 57.345 0.191 0.000 1.269 137 W CB -0.542 29.036 29.460 0.196 0.000 1.155 137 W HN 0.157 nan 8.180 nan 0.000 0.484 138 L N -0.412 121.043 121.223 0.386 0.000 2.191 138 L HA -0.171 4.169 4.340 0.000 0.000 0.212 138 L C 2.087 179.144 176.870 0.311 0.000 1.103 138 L CA 1.322 56.346 54.840 0.307 0.000 0.769 138 L CB -1.049 41.093 42.059 0.138 0.000 0.908 138 L HN -0.143 nan 8.230 nan 0.000 0.438 139 V N -0.918 119.148 119.914 0.253 0.000 2.323 139 V HA -0.237 3.883 4.120 0.000 0.000 0.244 139 V C 2.624 178.868 176.094 0.249 0.000 1.041 139 V CA 1.482 63.900 62.300 0.198 0.000 1.025 139 V CB -0.912 30.986 31.823 0.125 0.000 0.656 139 V HN 0.500 nan 8.190 nan 0.000 0.451 140 A N -0.898 122.102 122.820 0.301 0.000 1.940 140 A HA -0.286 4.034 4.320 0.000 0.000 0.219 140 A C 2.165 179.964 177.584 0.358 0.000 1.176 140 A CA 2.165 54.422 52.037 0.367 0.000 0.631 140 A CB -0.800 18.475 19.000 0.459 0.000 0.814 140 A HN 0.627 nan 8.150 nan 0.000 0.446 141 Y N 0.728 121.224 120.300 0.327 0.000 2.097 141 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 141 Y C 2.724 178.742 175.900 0.197 0.000 1.152 141 Y CA 1.346 59.621 58.100 0.291 0.000 1.136 141 Y CB -0.882 37.734 38.460 0.260 0.000 0.975 141 Y HN 0.311 nan 8.280 nan 0.000 0.498 142 A N 0.420 123.283 122.820 0.072 0.000 1.883 142 A HA -0.268 4.053 4.320 0.000 0.000 0.217 142 A C 2.410 180.043 177.584 0.082 0.000 1.186 142 A CA 1.609 53.629 52.037 -0.028 0.000 0.624 142 A CB -1.864 17.188 19.000 0.088 0.000 0.822 142 A HN 0.853 nan 8.150 nan 0.000 0.444 143 W N 0.405 121.665 121.300 -0.067 0.000 2.321 143 W HA -0.269 4.391 4.660 0.000 0.000 0.306 143 W C 2.445 179.005 176.519 0.068 0.000 1.217 143 W CA 1.621 58.957 57.345 -0.014 0.000 1.257 143 W CB -0.048 29.403 29.460 -0.015 0.000 1.145 143 W HN 0.457 nan 8.180 nan 0.000 0.509 144 A N 0.382 123.130 122.820 -0.120 0.000 1.902 144 A HA -0.201 4.119 4.320 0.000 0.000 0.217 144 A C 1.849 179.395 177.584 -0.063 0.000 1.181 144 A CA 1.613 53.619 52.037 -0.052 0.000 0.623 144 A CB -1.014 18.043 19.000 0.095 0.000 0.818 144 A HN 0.276 nan 8.150 nan 0.000 0.443 145 I N -1.428 118.923 120.570 -0.365 0.000 2.226 145 I HA -0.254 3.916 4.170 0.000 0.000 0.245 145 I C 2.460 178.323 176.117 -0.422 0.000 1.100 145 I CA 1.905 62.775 61.300 -0.716 0.000 1.374 145 I CB -1.007 36.602 38.000 -0.652 0.000 1.057 145 I HN 0.639 nan 8.210 nan 0.000 0.413 146 Y N 0.806 120.899 120.300 -0.346 0.000 2.097 146 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 146 Y C 2.491 178.134 175.900 -0.427 0.000 1.152 146 Y CA 1.857 59.719 58.100 -0.397 0.000 1.136 146 Y CB -0.750 37.416 38.460 -0.490 0.000 0.975 146 Y HN 0.025 nan 8.280 nan 0.000 0.498 147 W N 0.481 121.345 121.300 -0.727 0.000 2.335 147 W HA -0.129 4.531 4.660 0.000 0.000 0.311 147 W C 2.774 179.070 176.519 -0.372 0.000 1.213 147 W CA 1.687 58.591 57.345 -0.736 0.000 1.274 147 W CB -0.991 28.118 29.460 -0.585 0.000 1.148 147 W HN 0.226 nan 8.180 nan 0.000 0.498 148 G N -0.491 108.346 108.800 0.063 0.000 2.402 148 G HA2 -0.081 3.880 3.960 0.000 0.000 0.216 148 G HA3 -0.081 3.880 3.960 0.000 0.000 0.216 148 G C 1.548 176.585 174.900 0.228 0.000 1.162 148 G CA 1.342 46.598 45.100 0.259 0.000 0.777 148 G HN 0.330 nan 8.290 nan 0.000 0.539 149 A N -0.302 122.477 122.820 -0.069 0.000 1.973 149 A HA 0.362 4.682 4.320 0.000 0.000 0.210 149 A C 2.427 179.933 177.584 -0.130 0.000 1.200 149 A CA 1.704 53.713 52.037 -0.047 0.000 0.707 149 A CB -0.363 18.542 19.000 -0.159 0.000 0.862 149 A HN 0.366 nan 8.150 nan 0.000 0.461 150 S N -1.782 113.729 115.700 -0.315 0.000 2.310 150 S HA -0.037 4.433 4.470 0.000 0.000 0.205 150 S C 1.833 176.204 174.600 -0.382 0.000 1.020 150 S CA 1.051 59.056 58.200 -0.324 0.000 0.939 150 S CB -0.738 62.266 63.200 -0.327 0.000 0.919 150 S HN 0.510 nan 8.310 nan 0.000 0.501 151 Y N 1.100 120.916 120.300 -0.807 0.000 2.006 151 Y HA -0.189 4.361 4.550 0.000 0.000 0.266 151 Y C 1.978 177.584 175.900 -0.490 0.000 1.133 151 Y CA 2.466 60.127 58.100 -0.731 0.000 1.098 151 Y CB -0.805 37.019 38.460 -1.059 0.000 0.969 151 Y HN 0.401 nan 8.280 nan 0.000 0.482 152 F N -0.686 119.180 119.950 -0.141 0.000 2.546 152 F HA -0.176 4.351 4.527 0.000 0.000 0.298 152 F C 2.185 177.829 175.800 -0.261 0.000 1.120 152 F CA 1.209 59.085 58.000 -0.206 0.000 1.456 152 F CB -0.284 38.633 39.000 -0.138 0.000 1.088 152 F HN 0.112 nan 8.300 nan 0.000 0.572 153 T N -1.125 113.393 114.554 -0.061 0.000 2.866 153 T HA -0.136 4.214 4.350 0.000 0.000 0.250 153 T C 1.740 176.393 174.700 -0.078 0.000 1.033 153 T CA 0.788 62.866 62.100 -0.037 0.000 1.145 153 T CB -0.172 68.732 68.868 0.059 0.000 0.866 153 T HN 0.209 nan 8.240 nan 0.000 0.434 154 E N 0.810 120.931 120.200 -0.133 0.000 2.409 154 E HA -0.134 4.216 4.350 0.000 0.000 0.198 154 E C 2.182 178.692 176.600 -0.151 0.000 1.024 154 E CA 0.461 56.791 56.400 -0.118 0.000 0.861 154 E CB 0.065 29.694 29.700 -0.118 0.000 0.788 154 E HN 0.481 nan 8.360 nan 0.000 0.521 155 Q N 0.609 120.263 119.800 -0.243 0.000 1.994 155 Q HA -0.209 4.131 4.340 0.000 0.000 0.198 155 Q C 1.745 177.672 176.000 -0.121 0.000 0.976 155 Q CA 1.810 57.472 55.803 -0.236 0.000 0.828 155 Q CB -0.121 28.408 28.738 -0.349 0.000 0.894 155 Q HN 0.162 nan 8.270 nan 0.000 0.432 156 D N -0.519 119.795 120.400 -0.144 0.000 2.191 156 D HA -0.190 4.451 4.640 0.000 0.000 0.195 156 D C 1.677 177.972 176.300 -0.009 0.000 1.003 156 D CA 1.853 55.758 54.000 -0.157 0.000 0.867 156 D CB -0.635 40.062 40.800 -0.171 0.000 0.926 156 D HN 0.466 nan 8.370 nan 0.000 0.450 157 G N -0.896 107.926 108.800 0.037 0.000 2.459 157 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 157 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 157 G C 1.703 176.646 174.900 0.072 0.000 1.183 157 G CA 2.045 47.200 45.100 0.091 0.000 0.776 157 G HN 0.487 nan 8.290 nan 0.000 0.552 158 T N -2.888 111.684 114.554 0.031 0.000 2.821 158 T HA -0.158 4.192 4.350 0.000 0.000 0.267 158 T C 2.046 176.780 174.700 0.055 0.000 1.046 158 T CA 1.377 63.500 62.100 0.038 0.000 1.139 158 T CB -0.457 68.435 68.868 0.041 0.000 0.871 158 T HN 0.482 nan 8.240 nan 0.000 0.454 159 W N 1.179 122.363 121.300 -0.194 0.000 2.358 159 W HA -0.172 4.488 4.660 0.000 0.000 0.303 159 W C 2.323 178.684 176.519 -0.263 0.000 1.208 159 W CA 1.357 58.528 57.345 -0.290 0.000 1.274 159 W CB -0.370 28.832 29.460 -0.430 0.000 1.138 159 W HN 0.419 nan 8.180 nan 0.000 0.515 160 H N 0.132 119.148 119.070 -0.090 0.000 2.390 160 H HA -0.172 4.384 4.556 0.000 0.000 0.298 160 H C 2.178 177.391 175.328 -0.193 0.000 1.106 160 H CA 1.639 57.597 56.048 -0.150 0.000 1.297 160 H CB -0.407 29.318 29.762 -0.061 0.000 1.375 160 H HN 0.216 nan 8.280 nan 0.000 0.509 161 Q N -0.525 119.254 119.800 -0.036 0.000 2.369 161 Q HA -0.058 4.282 4.340 0.000 0.000 0.206 161 Q C 2.178 178.091 176.000 -0.145 0.000 0.963 161 Q CA 1.309 57.072 55.803 -0.067 0.000 0.894 161 Q CB -0.074 28.642 28.738 -0.035 0.000 0.965 161 Q HN 0.543 nan 8.270 nan 0.000 0.475 162 T N -1.929 112.459 114.554 -0.278 0.000 3.038 162 T HA 0.179 4.529 4.350 0.000 0.000 0.244 162 T C 0.744 175.158 174.700 -0.478 0.000 1.016 162 T CA -0.074 61.814 62.100 -0.353 0.000 1.098 162 T CB 0.445 69.096 68.868 -0.361 0.000 0.954 162 T HN 0.069 nan 8.240 nan 0.000 0.469 163 I N 2.862 123.016 120.570 -0.694 0.000 2.545 163 I HA 0.534 4.704 4.170 0.000 0.000 0.292 163 I C -0.629 175.261 176.117 -0.378 0.000 1.040 163 I CA -1.522 59.435 61.300 -0.572 0.000 1.068 163 I CB 1.995 39.545 38.000 -0.750 0.000 1.251 163 I HN -0.143 nan 8.210 nan 0.000 0.424 164 V N 5.005 124.777 119.914 -0.236 0.000 2.439 164 V HA 0.241 4.362 4.120 0.000 0.000 0.271 164 V C 0.776 176.790 176.094 -0.133 0.000 1.040 164 V CA -0.694 61.523 62.300 -0.139 0.000 1.002 164 V CB -0.472 31.292 31.823 -0.098 0.000 1.000 164 V HN 0.730 nan 8.190 nan 0.000 0.477 165 R N 3.116 123.564 120.500 -0.088 0.000 2.590 165 R HA 0.206 4.546 4.340 0.000 0.000 0.274 165 R C -0.111 176.145 176.300 -0.075 0.000 1.061 165 R CA -0.465 55.586 56.100 -0.082 0.000 1.081 165 R CB 0.687 30.987 30.300 0.000 0.000 0.984 165 R HN 0.596 nan 8.270 nan 0.000 0.448 166 D N 0.387 120.709 120.400 -0.131 0.000 2.388 166 D HA 0.017 4.657 4.640 0.000 0.000 0.208 166 D C 0.251 176.426 176.300 -0.209 0.000 1.035 166 D CA 0.961 54.864 54.000 -0.163 0.000 0.875 166 D CB 0.684 41.322 40.800 -0.271 0.000 0.984 166 D HN 0.702 nan 8.370 nan 0.000 0.508 167 T N -2.778 111.683 114.554 -0.154 0.000 2.778 167 T HA 0.352 4.702 4.350 0.000 0.000 0.293 167 T C -0.208 174.484 174.700 -0.013 0.000 1.144 167 T CA -0.733 61.323 62.100 -0.073 0.000 1.010 167 T CB 1.259 70.140 68.868 0.021 0.000 1.325 167 T HN -0.363 nan 8.240 nan 0.000 0.515 168 D N -0.631 119.696 120.400 -0.123 0.000 2.328 168 D HA 0.240 4.880 4.640 0.000 0.000 0.226 168 D C -0.597 175.568 176.300 -0.226 0.000 1.066 168 D CA 0.341 54.226 54.000 -0.192 0.000 0.861 168 D CB -0.204 40.353 40.800 -0.404 0.000 0.912 168 D HN 0.353 nan 8.370 nan 0.000 0.521 169 F N 0.833 120.944 119.950 0.269 0.000 2.679 169 F HA 0.187 4.714 4.527 0.000 0.000 0.354 169 F C 0.595 176.529 175.800 0.224 0.000 1.423 169 F CA -1.221 56.948 58.000 0.282 0.000 1.141 169 F CB -0.384 38.743 39.000 0.212 0.000 1.168 169 F HN -0.252 nan 8.300 nan 0.000 0.530 170 T N -1.279 113.402 114.554 0.211 0.000 2.903 170 T HA 0.079 4.430 4.350 0.000 0.000 0.314 170 T C -1.387 173.156 174.700 -0.260 0.000 1.078 170 T CA -1.220 60.850 62.100 -0.050 0.000 1.114 170 T CB 0.956 69.687 68.868 -0.228 0.000 0.987 170 T HN 0.003 nan 8.240 nan 0.000 0.548 171 P HA -0.292 nan 4.420 nan 0.000 0.216 171 P C 1.946 178.761 177.300 -0.809 0.000 1.151 171 P CA 2.345 64.597 63.100 -1.412 0.000 0.953 171 P CB -0.496 30.113 31.700 -1.817 0.000 0.789 172 S N -2.011 113.191 115.700 -0.830 0.000 2.469 172 S HA -0.216 4.254 4.470 0.000 0.000 0.238 172 S C 1.833 176.182 174.600 -0.420 0.000 0.998 172 S CA 1.158 58.990 58.200 -0.613 0.000 0.957 172 S CB -1.629 61.170 63.200 -0.668 0.000 0.764 172 S HN 0.358 nan 8.310 nan 0.000 0.514 173 H N 0.663 119.542 119.070 -0.318 0.000 2.384 173 H HA 0.178 4.734 4.556 0.000 0.000 0.300 173 H C 1.914 177.255 175.328 0.021 0.000 1.057 173 H CA 0.941 56.877 56.048 -0.186 0.000 1.370 173 H CB 0.044 29.884 29.762 0.131 0.000 1.417 173 H HN 0.318 nan 8.280 nan 0.000 0.527 174 I N 0.873 121.581 120.570 0.231 0.000 2.315 174 I HA -0.245 3.926 4.170 0.000 0.000 0.251 174 I C 1.997 178.200 176.117 0.144 0.000 1.125 174 I CA 1.575 63.054 61.300 0.298 0.000 1.392 174 I CB -0.770 37.330 38.000 0.166 0.000 1.065 174 I HN 0.336 nan 8.210 nan 0.000 0.424 175 I N 0.080 120.590 120.570 -0.100 0.000 2.512 175 I HA -0.128 4.042 4.170 0.000 0.000 0.247 175 I C 2.643 178.520 176.117 -0.400 0.000 1.094 175 I CA 0.632 61.781 61.300 -0.252 0.000 1.427 175 I CB -0.339 37.412 38.000 -0.414 0.000 1.149 175 I HN 0.142 nan 8.210 nan 0.000 0.438 176 E N 1.400 121.308 120.200 -0.487 0.000 2.047 176 E HA -0.178 4.173 4.350 0.000 0.000 0.191 176 E C 2.182 178.240 176.600 -0.903 0.000 0.987 176 E CA 1.619 57.630 56.400 -0.648 0.000 0.799 176 E CB 0.003 29.276 29.700 -0.712 0.000 0.752 176 E HN 0.444 nan 8.360 nan 0.000 0.449 177 F N -1.205 118.369 119.950 -0.627 0.000 2.164 177 F HA -0.065 4.462 4.527 0.000 0.000 0.287 177 F C 1.733 177.180 175.800 -0.588 0.000 1.086 177 F CA 0.376 57.883 58.000 -0.822 0.000 1.249 177 F CB -0.035 38.293 39.000 -1.119 0.000 1.059 177 F HN 0.018 nan 8.300 nan 0.000 0.490 178 Y N -1.104 119.310 120.300 0.190 0.000 2.462 178 Y HA 0.144 4.694 4.550 0.000 0.000 0.261 178 Y C 1.464 177.451 175.900 0.145 0.000 1.146 178 Y CA -0.112 58.096 58.100 0.181 0.000 1.283 178 Y CB -0.038 38.535 38.460 0.188 0.000 1.090 178 Y HN 0.044 nan 8.280 nan 0.000 0.526 179 L N -2.034 119.307 121.223 0.197 0.000 2.515 179 L HA 0.195 4.535 4.340 0.000 0.000 0.202 179 L C 2.201 179.205 176.870 0.223 0.000 1.056 179 L CA 1.076 56.051 54.840 0.225 0.000 0.847 179 L CB -0.757 41.468 42.059 0.277 0.000 1.131 179 L HN -0.015 nan 8.230 nan 0.000 0.484 180 S N -1.062 114.694 115.700 0.094 0.000 2.349 180 S HA -0.177 4.293 4.470 0.000 0.000 0.216 180 S C 2.017 176.894 174.600 0.460 0.000 1.033 180 S CA 1.662 59.987 58.200 0.209 0.000 1.021 180 S CB -0.427 62.747 63.200 -0.044 0.000 0.968 180 S HN 0.490 nan 8.310 nan 0.000 0.426 181 Y N 1.676 122.168 120.300 0.319 0.000 2.081 181 Y HA -0.022 4.528 4.550 0.000 0.000 0.280 181 Y C -0.386 175.500 175.900 -0.024 0.000 1.163 181 Y CA 0.681 58.901 58.100 0.199 0.000 1.135 181 Y CB -2.488 36.072 38.460 0.168 0.000 0.970 181 Y HN 0.351 nan 8.280 nan 0.000 0.498 182 P HA -0.208 nan 4.420 nan 0.000 0.212 182 P C 1.995 179.409 177.300 0.189 0.000 1.178 182 P CA 1.837 65.040 63.100 0.172 0.000 0.915 182 P CB -0.161 31.643 31.700 0.173 0.000 0.788 183 I N -1.734 118.987 120.570 0.252 0.000 2.147 183 I HA -0.338 3.832 4.170 0.000 0.000 0.245 183 I C 2.525 178.920 176.117 0.462 0.000 1.059 183 I CA 2.147 63.636 61.300 0.314 0.000 1.320 183 I CB -0.589 37.623 38.000 0.353 0.000 1.021 183 I HN 0.078 nan 8.210 nan 0.000 0.415 184 Y N 0.455 121.018 120.300 0.438 0.000 2.448 184 Y HA 0.061 4.611 4.550 0.000 0.000 0.289 184 Y C 2.217 178.441 175.900 0.540 0.000 1.114 184 Y CA 0.696 59.072 58.100 0.461 0.000 1.235 184 Y CB -0.683 37.974 38.460 0.330 0.000 1.045 184 Y HN 0.215 nan 8.280 nan 0.000 0.554 185 I N 0.167 120.625 120.570 -0.187 0.000 2.286 185 I HA -0.185 3.985 4.170 0.000 0.000 0.248 185 I C 1.831 178.248 176.117 0.501 0.000 1.115 185 I CA 1.717 63.090 61.300 0.122 0.000 1.392 185 I CB -0.410 37.599 38.000 0.016 0.000 1.065 185 I HN 0.242 nan 8.210 nan 0.000 0.418 186 I N 1.309 122.167 120.570 0.480 0.000 2.252 186 I HA -0.229 3.942 4.170 0.000 0.000 0.245 186 I C 2.487 179.006 176.117 0.670 0.000 1.102 186 I CA 1.843 63.524 61.300 0.635 0.000 1.385 186 I CB -0.800 37.393 38.000 0.322 0.000 1.064 186 I HN 0.299 nan 8.210 nan 0.000 0.414 187 T N 0.504 115.433 114.554 0.624 0.000 2.720 187 T HA -0.134 4.216 4.350 0.000 0.000 0.268 187 T C 1.970 176.983 174.700 0.522 0.000 1.037 187 T CA 1.447 63.966 62.100 0.698 0.000 1.144 187 T CB -0.843 68.533 68.868 0.848 0.000 0.864 187 T HN 0.583 nan 8.240 nan 0.000 0.444 188 G N 0.704 109.776 108.800 0.454 0.000 2.480 188 G HA2 -0.165 3.796 3.960 0.000 0.000 0.216 188 G HA3 -0.165 3.796 3.960 0.000 0.000 0.216 188 G C 1.287 176.079 174.900 -0.180 0.000 1.200 188 G CA 0.488 45.404 45.100 -0.307 0.000 0.782 188 G HN 0.444 nan 8.290 nan 0.000 0.554 189 F N 1.796 121.696 119.950 -0.084 0.000 2.065 189 F HA -0.081 4.446 4.527 0.000 0.000 0.298 189 F C 3.182 178.883 175.800 -0.164 0.000 1.112 189 F CA 1.310 59.146 58.000 -0.273 0.000 1.212 189 F CB -0.382 38.144 39.000 -0.791 0.000 0.975 189 F HN 0.249 nan 8.300 nan 0.000 0.476 190 A N 0.150 123.065 122.820 0.158 0.000 1.903 190 A HA -0.269 4.051 4.320 0.000 0.000 0.219 190 A C 2.391 179.736 177.584 -0.398 0.000 1.191 190 A CA 2.336 54.288 52.037 -0.141 0.000 0.638 190 A CB -1.508 17.231 19.000 -0.434 0.000 0.823 190 A HN 0.388 nan 8.150 nan 0.000 0.451 191 A N -1.152 121.509 122.820 -0.265 0.000 1.859 191 A HA -0.137 4.183 4.320 0.000 0.000 0.217 191 A C 2.107 179.847 177.584 0.260 0.000 1.198 191 A CA 1.864 53.904 52.037 0.003 0.000 0.629 191 A CB -0.942 18.131 19.000 0.123 0.000 0.830 191 A HN 0.824 nan 8.150 nan 0.000 0.446 192 F N 0.624 120.637 119.950 0.105 0.000 2.065 192 F HA -0.240 4.287 4.527 0.000 0.000 0.298 192 F C 1.977 177.738 175.800 -0.065 0.000 1.112 192 F CA 2.272 60.352 58.000 0.134 0.000 1.212 192 F CB -0.267 38.718 39.000 -0.024 0.000 0.975 192 F HN 0.206 nan 8.300 nan 0.000 0.476 193 I N -1.125 119.514 120.570 0.116 0.000 2.315 193 I HA -0.274 3.896 4.170 0.000 0.000 0.248 193 I C 2.190 178.316 176.117 0.015 0.000 1.117 193 I CA 1.437 62.781 61.300 0.074 0.000 1.404 193 I CB -0.901 37.216 38.000 0.195 0.000 1.071 193 I HN 0.250 nan 8.210 nan 0.000 0.419 194 Y N 1.980 122.233 120.300 -0.079 0.000 2.030 194 Y HA -0.405 4.145 4.550 0.000 0.000 0.274 194 Y C 2.635 178.543 175.900 0.013 0.000 1.153 194 Y CA 2.022 60.126 58.100 0.008 0.000 1.115 194 Y CB -0.432 38.027 38.460 -0.002 0.000 0.969 194 Y HN 0.121 nan 8.280 nan 0.000 0.488 195 A N 0.575 123.401 122.820 0.011 0.000 1.892 195 A HA -0.245 4.075 4.320 0.000 0.000 0.218 195 A C 2.288 179.747 177.584 -0.209 0.000 1.188 195 A CA 2.050 53.977 52.037 -0.182 0.000 0.631 195 A CB -0.799 17.905 19.000 -0.493 0.000 0.822 195 A HN 0.448 nan 8.150 nan 0.000 0.447 196 K N -0.458 119.662 120.400 -0.466 0.000 2.147 196 K HA -0.128 4.192 4.320 0.000 0.000 0.205 196 K C 1.813 178.296 176.600 -0.195 0.000 1.049 196 K CA 1.932 57.978 56.287 -0.401 0.000 0.936 196 K CB -0.357 31.828 32.500 -0.525 0.000 0.722 196 K HN 0.717 nan 8.250 nan 0.000 0.446 197 T N -3.508 110.922 114.554 -0.207 0.000 3.023 197 T HA 0.199 4.549 4.350 0.000 0.000 0.253 197 T C 1.746 176.283 174.700 -0.273 0.000 1.038 197 T CA -0.199 61.759 62.100 -0.238 0.000 0.962 197 T CB 0.477 69.205 68.868 -0.233 0.000 1.018 197 T HN -0.037 nan 8.240 nan 0.000 0.521 198 R N -0.364 119.934 120.500 -0.337 0.000 2.194 198 R HA 0.526 4.866 4.340 0.000 0.000 0.194 198 R C -0.508 175.661 176.300 -0.218 0.000 0.985 198 R CA 0.246 56.117 56.100 -0.381 0.000 1.104 198 R CB -0.056 29.723 30.300 -0.868 0.000 1.092 198 R HN 0.236 nan 8.270 nan 0.000 0.555 199 L N 1.959 123.087 121.223 -0.158 0.000 2.309 199 L HA 0.418 4.759 4.340 0.000 0.000 0.282 199 L C -1.842 174.940 176.870 -0.145 0.000 1.036 199 L CA -1.819 52.953 54.840 -0.114 0.000 0.806 199 L CB 1.683 43.679 42.059 -0.105 0.000 1.220 199 L HN 0.063 nan 8.230 nan 0.000 0.429 200 P HA -0.033 nan 4.420 nan 0.000 0.255 200 P C 1.051 178.277 177.300 -0.123 0.000 1.248 200 P CA 0.213 63.244 63.100 -0.114 0.000 0.807 200 P CB 0.139 31.793 31.700 -0.077 0.000 1.150 201 F N 0.588 120.260 119.950 -0.464 0.000 2.802 201 F HA 0.215 4.742 4.527 0.000 0.000 0.300 201 F C 0.295 175.641 175.800 -0.757 0.000 1.168 201 F CA -0.651 56.981 58.000 -0.614 0.000 1.433 201 F CB -0.577 37.960 39.000 -0.772 0.000 1.115 201 F HN -0.260 nan 8.300 nan 0.000 0.582 202 F N 0.838 120.605 119.950 -0.303 0.000 2.434 202 F HA 0.523 5.050 4.527 0.000 0.000 0.316 202 F C 0.978 176.581 175.800 -0.329 0.000 1.222 202 F CA -0.807 56.921 58.000 -0.453 0.000 1.207 202 F CB -0.677 38.013 39.000 -0.516 0.000 1.466 202 F HN -0.026 nan 8.300 nan 0.000 0.545 232 T N 4.105 118.627 114.554 -0.052 0.000 3.842 232 T HA 0.043 4.393 4.350 0.000 0.000 0.267 232 T C 1.330 175.989 174.700 -0.068 0.000 1.173 232 T CA -0.126 61.973 62.100 -0.001 0.000 1.142 232 T CB -0.832 68.140 68.868 0.172 0.000 1.191 232 T HN 0.306 nan 8.240 nan 0.000 0.895 233 F N -0.046 119.841 119.950 -0.105 0.000 2.216 233 F HA 0.021 4.548 4.527 0.000 0.000 0.300 233 F C 1.951 177.759 175.800 0.014 0.000 1.085 233 F CA 0.390 58.364 58.000 -0.044 0.000 1.326 233 F CB -0.475 38.499 39.000 -0.043 0.000 1.027 233 F HN 0.467 nan 8.300 nan 0.000 0.497 234 W N 0.101 121.271 121.300 -0.216 0.000 2.284 234 W HA -0.324 4.336 4.660 0.000 0.000 0.337 234 W C 2.310 178.839 176.519 0.017 0.000 1.322 234 W CA 1.435 58.701 57.345 -0.131 0.000 1.245 234 W CB -1.681 27.697 29.460 -0.138 0.000 1.141 234 W HN -0.018 nan 8.180 nan 0.000 0.465 235 F N 0.016 120.069 119.950 0.171 0.000 2.549 235 F HA -0.226 4.301 4.527 0.000 0.000 0.295 235 F C 2.045 177.876 175.800 0.052 0.000 1.124 235 F CA 1.714 59.758 58.000 0.074 0.000 1.482 235 F CB -0.504 38.530 39.000 0.057 0.000 1.108 235 F HN -0.058 nan 8.300 nan 0.000 0.602 236 M N -0.178 119.567 119.600 0.242 0.000 3.058 236 M HA 0.116 4.597 4.480 0.000 0.000 0.242 236 M C 1.854 178.305 176.300 0.251 0.000 1.512 236 M CA 1.447 56.877 55.300 0.217 0.000 1.274 236 M CB -0.634 32.110 32.600 0.242 0.000 1.179 236 M HN -0.024 nan 8.290 nan 0.000 0.573 237 E N 1.429 121.766 120.200 0.227 0.000 2.114 237 E HA -0.289 4.061 4.350 0.000 0.000 0.199 237 E C 1.438 178.141 176.600 0.172 0.000 1.008 237 E CA 2.331 58.845 56.400 0.189 0.000 0.810 237 E CB -1.014 28.768 29.700 0.137 0.000 0.739 237 E HN 0.840 nan 8.360 nan 0.000 0.456 238 E N 0.182 120.408 120.200 0.042 0.000 2.415 238 E HA 0.079 4.429 4.350 0.000 0.000 0.197 238 E C 0.453 177.043 176.600 -0.017 0.000 1.007 238 E CA -0.076 56.302 56.400 -0.037 0.000 0.890 238 E CB 0.024 29.591 29.700 -0.222 0.000 0.891 238 E HN 0.107 nan 8.360 nan 0.000 0.496 239 L N 1.786 123.001 121.223 -0.014 0.000 2.449 239 L HA 0.176 4.516 4.340 0.000 0.000 0.266 239 L C -0.791 175.975 176.870 -0.174 0.000 1.321 239 L CA 0.824 55.611 54.840 -0.088 0.000 1.194 239 L CB -1.504 40.502 42.059 -0.088 0.000 1.384 239 L HN 0.269 nan 8.230 nan 0.000 0.438 240 F N 0.644 120.551 119.950 -0.073 0.000 2.426 240 F HA 0.020 4.547 4.527 0.000 0.000 0.376 240 F C 0.500 176.256 175.800 -0.074 0.000 1.348 240 F CA -0.148 57.813 58.000 -0.065 0.000 1.022 240 F CB -0.029 38.940 39.000 -0.052 0.000 1.740 240 F HN 0.042 nan 8.300 nan 0.000 0.472 241 V N 0.592 120.519 119.914 0.021 0.000 2.502 241 V HA 0.402 4.522 4.120 0.000 0.000 0.234 241 V C 1.673 177.738 176.094 -0.049 0.000 1.072 241 V CA 1.628 63.922 62.300 -0.011 0.000 1.094 241 V CB 0.771 32.570 31.823 -0.041 0.000 0.761 241 V HN 0.204 nan 8.190 nan 0.000 0.489 242 A N 0.281 123.036 122.820 -0.108 0.000 2.465 242 A HA 0.494 4.814 4.320 0.000 0.000 0.255 242 A C -1.980 175.464 177.584 -0.233 0.000 1.274 242 A CA -0.642 51.301 52.037 -0.156 0.000 0.920 242 A CB -0.806 18.104 19.000 -0.151 0.000 1.033 242 A HN 0.575 nan 8.150 nan 0.000 0.516 243 P HA 0.201 nan 4.420 nan 0.000 0.269 243 P C 0.389 177.544 177.300 -0.241 0.000 1.209 243 P CA 0.211 63.115 63.100 -0.327 0.000 0.776 243 P CB 0.481 31.784 31.700 -0.662 0.000 0.876 244 L N 0.284 121.427 121.223 -0.133 0.000 4.192 244 L HA -0.218 4.122 4.340 0.000 0.000 0.403 244 L C 1.426 178.183 176.870 -0.188 0.000 1.163 244 L CA 1.031 55.857 54.840 -0.024 0.000 0.937 244 L CB -2.566 39.503 42.059 0.016 0.000 2.134 244 L HN 0.757 nan 8.230 nan 0.000 0.754 245 H N -1.067 117.748 119.070 -0.424 0.000 2.389 245 H HA -0.195 4.362 4.556 0.000 0.000 0.299 245 H C 2.061 177.328 175.328 -0.101 0.000 1.081 245 H CA 2.236 57.887 56.048 -0.662 0.000 1.345 245 H CB -0.159 29.291 29.762 -0.520 0.000 1.393 245 H HN 0.494 nan 8.280 nan 0.000 0.520 246 Y N 1.393 121.542 120.300 -0.252 0.000 2.102 246 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 246 Y C 2.783 178.688 175.900 0.008 0.000 1.178 246 Y CA 1.972 59.965 58.100 -0.179 0.000 1.146 246 Y CB -0.888 37.553 38.460 -0.032 0.000 0.968 246 Y HN 0.401 nan 8.280 nan 0.000 0.504 247 G N -0.098 108.773 108.800 0.118 0.000 2.740 247 G HA2 -0.414 3.546 3.960 0.000 0.000 0.224 247 G HA3 -0.414 3.546 3.960 0.000 0.000 0.224 247 G C 1.357 176.471 174.900 0.356 0.000 1.156 247 G CA 1.452 46.726 45.100 0.290 0.000 0.766 247 G HN 0.586 nan 8.290 nan 0.000 0.623 248 F N 0.685 120.764 119.950 0.214 0.000 2.639 248 F HA 0.405 4.932 4.527 0.000 0.000 0.300 248 F C 1.418 177.272 175.800 0.090 0.000 1.109 248 F CA -0.282 57.910 58.000 0.319 0.000 1.335 248 F CB 0.775 40.146 39.000 0.618 0.000 1.014 248 F HN -0.034 nan 8.300 nan 0.000 0.537 249 V N 0.925 120.648 119.914 -0.318 0.000 3.649 249 V HA -0.018 4.102 4.120 0.000 0.000 0.275 249 V C 1.557 177.490 176.094 -0.268 0.000 1.281 249 V CA 0.713 62.804 62.300 -0.348 0.000 1.143 249 V CB 0.213 31.878 31.823 -0.262 0.000 0.892 249 V HN 0.528 nan 8.190 nan 0.000 0.441 250 I N -1.259 119.142 120.570 -0.281 0.000 3.971 250 I HA 0.110 4.280 4.170 0.000 0.000 0.303 250 I C 1.897 178.075 176.117 0.102 0.000 1.233 250 I CA 0.631 61.868 61.300 -0.106 0.000 1.346 250 I CB 0.434 38.269 38.000 -0.275 0.000 1.273 250 I HN 0.338 nan 8.210 nan 0.000 0.448 251 F N 1.775 121.767 119.950 0.070 0.000 2.216 251 F HA -0.071 4.456 4.527 0.000 0.000 0.300 251 F C 2.011 177.815 175.800 0.006 0.000 1.085 251 F CA 1.427 59.524 58.000 0.161 0.000 1.326 251 F CB 0.059 39.286 39.000 0.378 0.000 1.027 251 F HN 0.073 nan 8.300 nan 0.000 0.497 252 G N -1.621 107.153 108.800 -0.044 0.000 2.744 252 G HA2 -0.247 3.713 3.960 0.000 0.000 0.211 252 G HA3 -0.247 3.713 3.960 0.000 0.000 0.211 252 G C 0.093 174.950 174.900 -0.070 0.000 1.143 252 G CA 0.005 44.746 45.100 -0.598 0.000 0.788 252 G HN 0.537 nan 8.290 nan 0.000 0.534 253 W N 0.363 121.573 121.300 -0.151 0.000 0.923 253 W HA 0.480 5.140 4.660 0.000 0.000 0.297 253 W C 0.416 176.929 176.519 -0.011 0.000 0.847 253 W CA -0.592 56.712 57.345 -0.067 0.000 1.867 253 W CB 0.147 29.567 29.460 -0.067 0.000 1.493 253 W HN -0.142 nan 8.180 nan 0.000 0.494 254 L N 1.377 122.458 121.223 -0.237 0.000 2.168 254 L HA 0.240 4.580 4.340 0.000 0.000 0.203 254 L C 2.312 178.824 176.870 -0.597 0.000 1.078 254 L CA 1.851 56.443 54.840 -0.414 0.000 0.780 254 L CB -1.520 40.430 42.059 -0.181 0.000 0.939 254 L HN 0.212 nan 8.230 nan 0.000 0.451 255 A N 0.495 123.114 122.820 -0.336 0.000 4.264 255 A HA -0.349 3.971 4.320 0.000 0.000 0.855 255 A C 1.908 179.267 177.584 -0.375 0.000 1.351 255 A CA 2.178 54.068 52.037 -0.245 0.000 2.862 255 A CB -1.550 17.396 19.000 -0.090 0.000 1.560 255 A HN 0.357 nan 8.150 nan 0.000 0.906 256 L N -0.839 120.211 121.223 -0.289 0.000 2.261 256 L HA -0.171 4.169 4.340 0.000 0.000 0.216 256 L C 2.895 179.637 176.870 -0.213 0.000 1.114 256 L CA 2.434 57.217 54.840 -0.094 0.000 0.777 256 L CB -1.531 40.636 42.059 0.179 0.000 0.910 256 L HN 0.811 nan 8.230 nan 0.000 0.440 257 A N -0.326 122.098 122.820 -0.660 0.000 1.927 257 A HA -0.177 4.143 4.320 0.000 0.000 0.220 257 A C 1.262 178.668 177.584 -0.297 0.000 1.185 257 A CA 1.586 53.267 52.037 -0.593 0.000 0.639 257 A CB -0.619 17.773 19.000 -1.013 0.000 0.820 257 A HN 0.259 nan 8.150 nan 0.000 0.451 258 V N 0.287 120.043 119.914 -0.264 0.000 2.247 258 V HA 0.547 4.667 4.120 0.000 0.000 0.262 258 V C -0.166 175.882 176.094 -0.077 0.000 1.096 258 V CA 0.556 62.775 62.300 -0.134 0.000 0.895 258 V CB -0.798 30.968 31.823 -0.095 0.000 1.141 258 V HN 0.756 nan 8.190 nan 0.000 0.478 259 M N 0.000 119.566 119.600 -0.056 0.000 2.572 259 M HA 0.000 4.480 4.480 0.000 0.000 0.227 259 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 259 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411