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 1h8z_1_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNNLARAS KEYLPASTFK DATA SEQUENCE IPSAIIGLET GVIKNEHQVF KWXXXXXXXX XWERDLSLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLFLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKGT EVYFFAFNMD IDNENKLPLR KSIPTKIMAS EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.605 174.600 0.008 0.000 1.055 21 S CA 0.000 58.203 58.200 0.005 0.000 1.107 21 S CB 0.000 63.201 63.200 0.002 0.000 0.593 22 I N 2.661 123.239 120.570 0.013 0.000 2.828 22 I HA 0.206 4.376 4.170 -0.001 0.000 0.292 22 I C 0.625 176.746 176.117 0.007 0.000 1.206 22 I CA 0.819 62.131 61.300 0.020 0.000 1.420 22 I CB 0.388 38.405 38.000 0.029 0.000 1.368 22 I HN 0.868 nan 8.210 nan 0.000 0.556 23 T N 2.936 117.489 114.554 -0.001 0.000 2.943 23 T HA 0.401 4.750 4.350 -0.001 0.000 0.284 23 T C -0.377 174.293 174.700 -0.051 0.000 1.015 23 T CA -0.891 61.192 62.100 -0.028 0.000 1.042 23 T CB 1.628 70.472 68.868 -0.040 0.000 1.055 23 T HN 0.655 nan 8.240 nan 0.000 0.500 24 E N 1.136 121.297 120.200 -0.065 0.000 2.197 24 E HA 0.242 4.592 4.350 -0.001 0.000 0.281 24 E C -0.733 175.772 176.600 -0.158 0.000 0.995 24 E CA -0.700 55.650 56.400 -0.083 0.000 0.808 24 E CB 0.595 30.263 29.700 -0.052 0.000 1.093 24 E HN 0.592 nan 8.360 nan 0.000 0.394 25 N N 3.181 121.733 118.700 -0.248 0.000 2.626 25 N HA 0.049 4.789 4.740 -0.001 0.000 0.242 25 N C 0.322 175.680 175.510 -0.254 0.000 1.005 25 N CA -0.111 52.691 53.050 -0.413 0.000 0.905 25 N CB 1.129 39.003 38.487 -1.022 0.000 1.128 25 N HN 0.577 nan 8.380 nan 0.000 0.512 26 T N -0.664 113.807 114.554 -0.138 0.000 2.833 26 T HA -0.194 4.156 4.350 -0.001 0.000 0.269 26 T C 1.945 176.649 174.700 0.005 0.000 1.054 26 T CA 1.595 63.668 62.100 -0.045 0.000 1.135 26 T CB -0.250 68.599 68.868 -0.032 0.000 0.869 26 T HN 0.411 nan 8.240 nan 0.000 0.466 27 S N 0.486 116.164 115.700 -0.036 0.000 2.383 27 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 27 S C 1.729 176.475 174.600 0.244 0.000 1.030 27 S CA 0.925 59.162 58.200 0.062 0.000 1.002 27 S CB -1.033 62.185 63.200 0.031 0.000 0.829 27 S HN 0.671 nan 8.310 nan 0.000 0.467 28 W N 2.325 123.700 121.300 0.125 0.000 2.525 28 W HA 0.202 4.861 4.660 -0.001 0.000 0.259 28 W C 1.953 178.633 176.519 0.268 0.000 1.253 28 W CA -0.091 57.372 57.345 0.195 0.000 1.262 28 W CB -1.703 27.918 29.460 0.268 0.000 1.122 28 W HN 0.485 nan 8.180 nan 0.000 0.607 29 N N 0.243 119.169 118.700 0.378 0.000 2.364 29 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 29 N C 1.644 177.338 175.510 0.307 0.000 1.022 29 N CA 1.056 54.282 53.050 0.293 0.000 0.883 29 N CB -0.076 38.480 38.487 0.115 0.000 0.965 29 N HN 0.121 nan 8.380 nan 0.000 0.438 30 K N 0.671 121.218 120.400 0.245 0.000 2.097 30 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 30 K C 1.382 178.072 176.600 0.150 0.000 1.049 30 K CA 0.840 57.227 56.287 0.166 0.000 0.933 30 K CB 0.062 32.636 32.500 0.123 0.000 0.717 30 K HN 0.232 nan 8.250 nan 0.000 0.442 31 E N 0.316 120.614 120.200 0.164 0.000 2.153 31 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 31 E C 1.887 178.469 176.600 -0.030 0.000 0.988 31 E CA 1.128 57.535 56.400 0.013 0.000 0.811 31 E CB -0.147 29.494 29.700 -0.098 0.000 0.746 31 E HN 0.290 nan 8.360 nan 0.000 0.466 32 F N 1.153 121.139 119.950 0.060 0.000 2.187 32 F HA -0.060 4.466 4.527 -0.001 0.000 0.295 32 F C 2.658 178.482 175.800 0.039 0.000 1.091 32 F CA 0.865 58.903 58.000 0.065 0.000 1.308 32 F CB -0.421 38.633 39.000 0.090 0.000 1.030 32 F HN -0.122 nan 8.300 nan 0.000 0.487 33 S N 0.043 115.884 115.700 0.236 0.000 2.399 33 S HA -0.165 4.305 4.470 -0.001 0.000 0.231 33 S C 2.353 176.996 174.600 0.073 0.000 1.022 33 S CA 0.906 59.183 58.200 0.129 0.000 0.983 33 S CB -0.681 62.584 63.200 0.109 0.000 0.803 33 S HN 0.354 nan 8.310 nan 0.000 0.480 34 A N 1.492 124.341 122.820 0.049 0.000 1.948 34 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 34 A C 1.834 179.414 177.584 -0.008 0.000 1.177 34 A CA 1.382 53.425 52.037 0.009 0.000 0.636 34 A CB -0.219 18.770 19.000 -0.018 0.000 0.815 34 A HN 0.387 nan 8.150 nan 0.000 0.449 35 E N -1.837 118.357 120.200 -0.011 0.000 2.498 35 E HA 0.390 4.740 4.350 -0.001 0.000 0.203 35 E C 0.553 177.157 176.600 0.006 0.000 1.013 35 E CA 0.548 56.931 56.400 -0.027 0.000 0.927 35 E CB 0.130 29.787 29.700 -0.072 0.000 1.012 35 E HN 0.880 nan 8.360 nan 0.000 0.482 36 A N 1.029 123.873 122.820 0.039 0.000 2.739 36 A HA -0.170 4.150 4.320 -0.001 0.000 0.296 36 A C 0.317 177.943 177.584 0.070 0.000 1.488 36 A CA 0.821 52.890 52.037 0.053 0.000 0.746 36 A CB -2.280 16.737 19.000 0.029 0.000 1.047 36 A HN 0.225 nan 8.150 nan 0.000 0.477 37 V N 0.254 120.241 119.914 0.121 0.000 2.581 37 V HA 0.715 4.835 4.120 -0.001 0.000 0.303 37 V C -0.268 175.977 176.094 0.251 0.000 1.041 37 V CA -1.082 61.312 62.300 0.157 0.000 0.907 37 V CB 1.760 33.667 31.823 0.139 0.000 0.994 37 V HN 0.500 nan 8.190 nan 0.000 0.442 38 N N 4.626 123.419 118.700 0.155 0.000 2.437 38 N HA 0.752 5.492 4.740 -0.001 0.000 0.259 38 N C 0.003 175.543 175.510 0.049 0.000 0.983 38 N CA 0.442 53.539 53.050 0.080 0.000 0.937 38 N CB 1.723 40.224 38.487 0.022 0.000 1.122 38 N HN 1.190 nan 8.380 nan 0.000 0.499 39 G N -0.247 108.537 108.800 -0.026 0.000 2.341 39 G HA2 0.381 4.341 3.960 -0.001 0.000 0.299 39 G HA3 0.381 4.341 3.960 -0.001 0.000 0.299 39 G C -1.941 172.774 174.900 -0.308 0.000 1.274 39 G CA -0.325 44.697 45.100 -0.130 0.000 0.853 39 G HN 0.378 nan 8.290 nan 0.000 0.493 40 V N -0.370 119.399 119.914 -0.242 0.000 2.888 40 V HA 0.809 4.928 4.120 -0.001 0.000 0.309 40 V C -1.946 174.296 176.094 0.247 0.000 1.114 40 V CA -0.886 61.354 62.300 -0.101 0.000 0.940 40 V CB 1.859 33.647 31.823 -0.060 0.000 1.021 40 V HN 1.091 nan 8.190 nan 0.000 0.426 41 F N 5.842 125.969 119.950 0.296 0.000 2.493 41 F HA 0.790 5.316 4.527 -0.001 0.000 0.329 41 F C -0.711 175.311 175.800 0.371 0.000 1.126 41 F CA -0.705 57.554 58.000 0.431 0.000 0.937 41 F CB 1.972 41.267 39.000 0.493 0.000 1.146 41 F HN 0.325 nan 8.300 nan 0.000 0.442 42 V N 7.249 127.082 119.914 -0.135 0.000 2.417 42 V HA 0.535 4.655 4.120 -0.001 0.000 0.291 42 V C -1.116 174.741 176.094 -0.395 0.000 1.024 42 V CA -0.729 61.507 62.300 -0.106 0.000 0.861 42 V CB 1.519 33.374 31.823 0.053 0.000 0.985 42 V HN 0.636 nan 8.190 nan 0.000 0.436 43 L N 6.209 127.346 121.223 -0.145 0.000 2.409 43 L HA 0.759 5.098 4.340 -0.001 0.000 0.272 43 L C -0.823 176.172 176.870 0.208 0.000 0.980 43 L CA 0.176 54.984 54.840 -0.053 0.000 0.826 43 L CB 1.520 43.543 42.059 -0.061 0.000 1.268 43 L HN 0.772 nan 8.230 nan 0.000 0.407 44 c N 3.888 122.632 118.600 0.240 0.000 2.408 44 c HA 0.559 5.129 4.570 -0.001 0.000 0.321 44 c C -0.211 174.018 174.090 0.232 0.000 1.245 44 c CA -1.112 55.364 56.329 0.244 0.000 1.523 44 c CB 1.274 43.928 42.510 0.241 0.000 2.178 44 c HN 0.824 nan 8.230 nan 0.000 0.488 45 K N 2.110 122.600 120.400 0.150 0.000 2.211 45 K HA 0.450 4.770 4.320 -0.001 0.000 0.275 45 K C 0.700 177.235 176.600 -0.110 0.000 1.024 45 K CA 0.094 56.334 56.287 -0.079 0.000 0.887 45 K CB 0.574 33.067 32.500 -0.012 0.000 1.084 45 K HN 0.897 nan 8.250 nan 0.000 0.463 46 S N 0.762 116.320 115.700 -0.236 0.000 1.799 46 S HA -0.271 4.198 4.470 -0.001 0.000 0.230 46 S C -0.006 174.664 174.600 0.116 0.000 0.932 46 S CA 1.778 59.918 58.200 -0.100 0.000 1.516 46 S CB -1.533 61.629 63.200 -0.063 0.000 1.962 46 S HN 0.986 nan 8.310 nan 0.000 0.542 47 S N -0.376 115.422 115.700 0.163 0.000 2.611 47 S HA 0.643 5.112 4.470 -0.001 0.000 0.268 47 S C 0.476 175.113 174.600 0.062 0.000 1.156 47 S CA 0.333 58.612 58.200 0.131 0.000 0.817 47 S CB 1.340 64.567 63.200 0.044 0.000 1.122 47 S HN 0.933 nan 8.310 nan 0.000 0.466 48 S N 0.162 115.819 115.700 -0.073 0.000 2.603 48 S HA 0.098 4.568 4.470 -0.001 0.000 0.229 48 S C 0.921 175.510 174.600 -0.017 0.000 0.972 48 S CA 0.247 58.406 58.200 -0.068 0.000 0.935 48 S CB -0.651 62.461 63.200 -0.146 0.000 0.769 48 S HN 0.709 nan 8.310 nan 0.000 0.536 49 K N 1.176 121.574 120.400 -0.004 0.000 2.426 49 K HA 0.204 4.523 4.320 -0.001 0.000 0.193 49 K C -0.030 176.583 176.600 0.022 0.000 1.028 49 K CA 0.289 56.579 56.287 0.005 0.000 1.047 49 K CB 0.273 32.773 32.500 0.000 0.000 0.821 49 K HN 0.218 nan 8.250 nan 0.000 0.513 50 S N 1.066 116.790 115.700 0.041 0.000 2.062 50 S HA 0.230 4.700 4.470 -0.001 0.000 0.163 50 S C -0.623 174.028 174.600 0.085 0.000 1.612 50 S CA -0.768 57.465 58.200 0.054 0.000 1.251 50 S CB 0.231 63.462 63.200 0.052 0.000 1.174 50 S HN 0.156 nan 8.310 nan 0.000 0.428 51 c N 1.910 120.557 118.600 0.077 0.000 2.399 51 c HA 0.988 5.557 4.570 -0.001 0.000 0.348 51 c C 0.758 174.907 174.090 0.098 0.000 1.183 51 c CA -0.590 55.803 56.329 0.107 0.000 2.023 51 c CB 0.805 43.368 42.510 0.088 0.000 2.361 51 c HN 0.759 nan 8.230 nan 0.000 0.521 52 A N 0.946 123.859 122.820 0.154 0.000 2.515 52 A HA 0.924 5.243 4.320 -0.001 0.000 0.296 52 A C -0.623 177.110 177.584 0.249 0.000 1.094 52 A CA -0.313 51.785 52.037 0.101 0.000 0.718 52 A CB 1.870 20.852 19.000 -0.031 0.000 1.307 52 A HN 0.879 nan 8.150 nan 0.000 0.408 53 T N -0.509 114.138 114.554 0.155 0.000 2.853 53 T HA 0.352 4.701 4.350 -0.001 0.000 0.311 53 T C 0.373 175.209 174.700 0.226 0.000 1.307 53 T CA 0.000 62.289 62.100 0.314 0.000 1.019 53 T CB 1.081 70.059 68.868 0.183 0.000 1.264 53 T HN 0.866 nan 8.240 nan 0.000 0.497 54 N N 2.614 121.525 118.700 0.352 0.000 2.416 54 N HA 0.008 4.748 4.740 -0.001 0.000 0.177 54 N C 0.395 175.905 175.510 0.001 0.000 1.036 54 N CA 0.407 53.556 53.050 0.165 0.000 0.901 54 N CB -0.093 38.488 38.487 0.157 0.000 0.976 54 N HN 0.649 nan 8.380 nan 0.000 0.444 55 N N 0.250 118.946 118.700 -0.007 0.000 2.648 55 N HA 0.212 4.951 4.740 -0.001 0.000 0.261 55 N C 0.615 176.121 175.510 -0.007 0.000 1.138 55 N CA -0.324 52.698 53.050 -0.047 0.000 0.804 55 N CB 1.038 39.452 38.487 -0.121 0.000 1.237 55 N HN -0.088 nan 8.380 nan 0.000 0.532 56 L N 1.814 123.035 121.223 -0.003 0.000 1.978 56 L HA -0.253 4.087 4.340 -0.001 0.000 0.218 56 L C 2.380 179.254 176.870 0.007 0.000 1.075 56 L CA 2.191 57.035 54.840 0.006 0.000 0.767 56 L CB -0.470 41.588 42.059 -0.002 0.000 0.890 56 L HN 0.651 nan 8.230 nan 0.000 0.434 57 A N -0.510 122.309 122.820 -0.002 0.000 1.883 57 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 57 A C 2.376 179.966 177.584 0.010 0.000 1.186 57 A CA 1.999 54.036 52.037 -0.000 0.000 0.624 57 A CB -0.618 18.378 19.000 -0.006 0.000 0.822 57 A HN 0.407 nan 8.150 nan 0.000 0.444 58 R N -0.732 119.777 120.500 0.015 0.000 2.193 58 R HA 0.053 4.392 4.340 -0.001 0.000 0.213 58 R C 2.198 178.544 176.300 0.077 0.000 1.055 58 R CA 0.940 57.069 56.100 0.049 0.000 0.995 58 R CB -0.290 30.023 30.300 0.021 0.000 0.893 58 R HN 0.473 nan 8.270 nan 0.000 0.459 59 A N -0.354 122.501 122.820 0.057 0.000 1.972 59 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 59 A C 1.948 179.584 177.584 0.087 0.000 1.169 59 A CA 1.679 53.765 52.037 0.082 0.000 0.635 59 A CB -0.133 18.912 19.000 0.074 0.000 0.810 59 A HN 0.292 nan 8.150 nan 0.000 0.446 60 S N -1.409 114.323 115.700 0.054 0.000 2.535 60 S HA 0.138 4.608 4.470 -0.001 0.000 0.214 60 S C 0.790 175.393 174.600 0.004 0.000 0.980 60 S CA -0.176 58.044 58.200 0.033 0.000 0.907 60 S CB -0.050 63.158 63.200 0.014 0.000 0.790 60 S HN 0.555 nan 8.310 nan 0.000 0.510 61 K N 2.736 123.128 120.400 -0.014 0.000 2.401 61 K HA 0.067 4.387 4.320 -0.001 0.000 0.278 61 K C -0.387 176.069 176.600 -0.240 0.000 1.018 61 K CA 0.303 56.500 56.287 -0.150 0.000 0.981 61 K CB 0.402 32.776 32.500 -0.209 0.000 0.933 61 K HN 0.170 nan 8.250 nan 0.000 0.477 62 E N 2.911 122.930 120.200 -0.301 0.000 2.216 62 E HA 0.212 4.561 4.350 -0.001 0.000 0.279 62 E C -1.089 175.284 176.600 -0.378 0.000 0.997 62 E CA -0.580 55.717 56.400 -0.172 0.000 0.817 62 E CB 0.929 30.590 29.700 -0.065 0.000 1.096 62 E HN 0.403 nan 8.360 nan 0.000 0.393 63 Y N 0.482 120.910 120.300 0.214 0.000 2.576 63 Y HA 0.260 4.809 4.550 -0.000 0.000 0.346 63 Y C -0.191 175.924 175.900 0.358 0.000 1.018 63 Y CA -1.197 57.038 58.100 0.225 0.000 1.050 63 Y CB 1.026 39.565 38.460 0.132 0.000 1.280 63 Y HN 0.421 nan 8.280 nan 0.000 0.474 64 L N 5.725 127.221 121.223 0.455 0.000 2.578 64 L HA 0.097 4.437 4.340 -0.001 0.000 0.279 64 L C -1.574 175.626 176.870 0.550 0.000 1.227 64 L CA -0.709 54.359 54.840 0.380 0.000 0.900 64 L CB 0.656 42.868 42.059 0.256 0.000 1.144 64 L HN 0.443 nan 8.230 nan 0.000 0.496 65 P HA -0.032 nan 4.420 nan 0.000 0.225 65 P C 0.748 178.176 177.300 0.213 0.000 1.156 65 P CA 1.195 64.404 63.100 0.182 0.000 0.787 65 P CB 0.022 31.863 31.700 0.234 0.000 0.802 66 A N 0.303 123.316 122.820 0.321 0.000 5.584 66 A HA -0.278 4.041 4.320 -0.001 0.000 0.303 66 A C 1.754 179.561 177.584 0.373 0.000 1.923 66 A CA 1.854 54.084 52.037 0.321 0.000 0.717 66 A CB -2.416 16.761 19.000 0.296 0.000 1.281 66 A HN 0.199 nan 8.150 nan 0.000 0.379 67 S N 0.574 116.435 115.700 0.269 0.000 2.660 67 S HA 0.110 4.580 4.470 -0.001 0.000 0.228 67 S C 1.699 176.314 174.600 0.025 0.000 0.966 67 S CA 1.542 59.834 58.200 0.153 0.000 0.940 67 S CB -0.772 62.508 63.200 0.134 0.000 0.773 67 S HN 1.385 nan 8.310 nan 0.000 0.535 68 T N -1.538 113.030 114.554 0.022 0.000 3.067 68 T HA 0.067 4.417 4.350 -0.001 0.000 0.261 68 T C 1.325 175.970 174.700 -0.091 0.000 1.110 68 T CA 0.168 62.223 62.100 -0.076 0.000 1.113 68 T CB -0.478 68.230 68.868 -0.267 0.000 0.917 68 T HN 0.357 nan 8.240 nan 0.000 0.499 69 F N 2.316 122.142 119.950 -0.205 0.000 2.546 69 F HA 0.248 4.775 4.527 -0.001 0.000 0.298 69 F C 1.938 177.421 175.800 -0.528 0.000 1.120 69 F CA 0.226 58.005 58.000 -0.368 0.000 1.456 69 F CB -0.278 38.472 39.000 -0.417 0.000 1.088 69 F HN 0.047 nan 8.300 nan 0.000 0.572 70 K N 0.124 120.166 120.400 -0.596 0.000 2.360 70 K HA -0.143 4.177 4.320 -0.001 0.000 0.201 70 K C 1.934 178.194 176.600 -0.567 0.000 1.046 70 K CA 1.292 57.027 56.287 -0.919 0.000 0.945 70 K CB -0.145 31.671 32.500 -1.140 0.000 0.750 70 K HN 0.384 nan 8.250 nan 0.000 0.464 71 I N 1.554 121.901 120.570 -0.372 0.000 2.110 71 I HA -0.188 3.981 4.170 -0.001 0.000 0.236 71 I C -0.810 175.218 176.117 -0.148 0.000 1.068 71 I CA 0.986 62.203 61.300 -0.138 0.000 1.333 71 I CB -1.309 36.741 38.000 0.084 0.000 1.054 71 I HN 0.058 nan 8.210 nan 0.000 0.402 72 P HA -0.164 nan 4.420 nan 0.000 0.216 72 P C 1.838 178.917 177.300 -0.369 0.000 1.153 72 P CA 1.664 64.601 63.100 -0.271 0.000 0.848 72 P CB -0.048 31.207 31.700 -0.741 0.000 0.787 73 S N -0.333 114.902 115.700 -0.775 0.000 2.370 73 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 73 S C 2.082 176.636 174.600 -0.077 0.000 1.033 73 S CA 1.478 59.411 58.200 -0.445 0.000 1.011 73 S CB -0.973 61.927 63.200 -0.500 0.000 0.852 73 S HN 0.154 nan 8.310 nan 0.000 0.457 74 A N 0.774 123.623 122.820 0.048 0.000 1.969 74 A HA 0.060 4.380 4.320 -0.001 0.000 0.218 74 A C 2.024 179.627 177.584 0.031 0.000 1.169 74 A CA 1.230 53.347 52.037 0.134 0.000 0.635 74 A CB -0.607 18.505 19.000 0.186 0.000 0.810 74 A HN 0.610 nan 8.150 nan 0.000 0.445 75 I N -0.376 120.200 120.570 0.010 0.000 2.202 75 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 75 I C 2.221 178.318 176.117 -0.034 0.000 1.091 75 I CA 1.328 62.641 61.300 0.021 0.000 1.368 75 I CB -0.276 37.763 38.000 0.065 0.000 1.058 75 I HN 0.264 nan 8.210 nan 0.000 0.410 76 I N 0.543 121.054 120.570 -0.098 0.000 2.315 76 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 76 I C 2.670 178.634 176.117 -0.255 0.000 1.117 76 I CA 1.308 62.387 61.300 -0.368 0.000 1.404 76 I CB -0.898 36.883 38.000 -0.365 0.000 1.071 76 I HN 0.270 nan 8.210 nan 0.000 0.419 77 G N 1.418 110.144 108.800 -0.124 0.000 2.491 77 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 77 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 77 G C 1.688 176.555 174.900 -0.054 0.000 1.180 77 G CA 0.841 45.901 45.100 -0.068 0.000 0.774 77 G HN 0.266 nan 8.290 nan 0.000 0.562 78 L N -0.188 121.011 121.223 -0.040 0.000 2.017 78 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 78 L C 2.824 179.668 176.870 -0.042 0.000 1.073 78 L CA 1.423 56.249 54.840 -0.024 0.000 0.745 78 L CB -0.352 41.703 42.059 -0.007 0.000 0.894 78 L HN 0.197 nan 8.230 nan 0.000 0.432 79 E N -0.001 120.149 120.200 -0.084 0.000 2.160 79 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 79 E C 2.023 178.591 176.600 -0.053 0.000 0.991 79 E CA 1.827 58.182 56.400 -0.076 0.000 0.810 79 E CB -0.122 29.483 29.700 -0.159 0.000 0.742 79 E HN 0.531 nan 8.360 nan 0.000 0.466 80 T N -4.293 110.204 114.554 -0.095 0.000 3.100 80 T HA 0.257 4.607 4.350 -0.001 0.000 0.253 80 T C 1.556 176.255 174.700 -0.003 0.000 1.118 80 T CA 0.566 62.652 62.100 -0.023 0.000 1.058 80 T CB 0.231 69.080 68.868 -0.031 0.000 0.953 80 T HN 0.278 nan 8.240 nan 0.000 0.515 81 G N 0.460 109.252 108.800 -0.013 0.000 2.176 81 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.253 81 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.253 81 G C 0.886 175.782 174.900 -0.007 0.000 0.979 81 G CA 0.208 45.305 45.100 -0.005 0.000 0.641 81 G HN 0.484 nan 8.290 nan 0.000 0.530 82 V N 0.523 120.433 119.914 -0.007 0.000 2.407 82 V HA 0.051 4.171 4.120 -0.001 0.000 0.248 82 V C 1.682 177.776 176.094 -0.000 0.000 1.055 82 V CA 1.938 64.239 62.300 0.000 0.000 1.049 82 V CB -0.164 31.662 31.823 0.004 0.000 0.662 82 V HN 0.515 nan 8.190 nan 0.000 0.455 83 I N 0.489 121.062 120.570 0.006 0.000 2.304 83 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 83 I C 1.257 177.363 176.117 -0.018 0.000 1.018 83 I CA -0.006 61.301 61.300 0.012 0.000 1.260 83 I CB 1.286 39.335 38.000 0.082 0.000 1.390 83 I HN 0.053 nan 8.210 nan 0.000 0.475 84 K N 5.486 125.855 120.400 -0.052 0.000 2.026 84 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 84 K C 0.368 176.956 176.600 -0.019 0.000 1.048 84 K CA 1.633 57.900 56.287 -0.034 0.000 0.929 84 K CB 0.230 32.703 32.500 -0.046 0.000 0.713 84 K HN 0.895 nan 8.250 nan 0.000 0.439 85 N N -2.136 116.549 118.700 -0.025 0.000 3.387 85 N HA -0.116 4.624 4.740 -0.001 0.000 0.294 85 N C -0.087 175.381 175.510 -0.069 0.000 1.519 85 N CA -0.369 52.660 53.050 -0.035 0.000 0.875 85 N CB 0.224 38.702 38.487 -0.015 0.000 1.657 85 N HN -0.009 nan 8.380 nan 0.000 0.527 86 E N -0.776 119.320 120.200 -0.173 0.000 2.338 86 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 86 E C -0.138 176.335 176.600 -0.212 0.000 1.007 86 E CA 1.205 57.482 56.400 -0.205 0.000 0.849 86 E CB -0.488 29.053 29.700 -0.266 0.000 0.774 86 E HN 0.619 nan 8.360 nan 0.000 0.506 87 H N 0.370 119.442 119.070 0.003 0.000 2.539 87 H HA 0.123 4.679 4.556 -0.001 0.000 0.269 87 H C 0.338 175.630 175.328 -0.059 0.000 0.980 87 H CA -0.055 55.986 56.048 -0.011 0.000 1.152 87 H CB 0.047 29.799 29.762 -0.017 0.000 1.407 87 H HN 0.202 nan 8.280 nan 0.000 0.564 88 Q N 1.649 121.432 119.800 -0.027 0.000 2.283 88 Q HA 0.070 4.410 4.340 -0.001 0.000 0.301 88 Q C -0.684 175.114 176.000 -0.338 0.000 1.063 88 Q CA 0.148 55.808 55.803 -0.239 0.000 0.952 88 Q CB 0.466 28.981 28.738 -0.372 0.000 1.166 88 Q HN 0.011 nan 8.270 nan 0.000 0.381 89 V N 5.790 125.475 119.914 -0.382 0.000 2.547 89 V HA 0.478 4.598 4.120 -0.001 0.000 0.299 89 V C -0.660 175.145 176.094 -0.482 0.000 1.040 89 V CA -0.538 61.601 62.300 -0.269 0.000 0.913 89 V CB 1.001 32.766 31.823 -0.097 0.000 0.992 89 V HN 0.672 nan 8.190 nan 0.000 0.449 90 F N 2.457 122.410 119.950 0.006 0.000 2.426 90 F HA 0.636 5.162 4.527 -0.001 0.000 0.348 90 F C 0.642 176.451 175.800 0.015 0.000 1.124 90 F CA -0.743 57.254 58.000 -0.006 0.000 1.008 90 F CB 1.220 40.205 39.000 -0.026 0.000 1.139 90 F HN 0.529 nan 8.300 nan 0.000 0.452 91 K N 2.134 122.623 120.400 0.150 0.000 2.319 91 K HA 0.455 4.775 4.320 -0.001 0.000 0.265 91 K C 0.316 176.997 176.600 0.135 0.000 1.000 91 K CA 0.126 56.484 56.287 0.118 0.000 0.943 91 K CB -0.544 32.005 32.500 0.082 0.000 0.950 91 K HN 0.803 nan 8.250 nan 0.000 0.485 103 E N 0.237 120.573 120.200 0.226 0.000 2.806 103 E HA 0.206 4.556 4.350 -0.001 0.000 0.304 103 E C 0.110 176.791 176.600 0.134 0.000 0.741 103 E CA 1.879 58.369 56.400 0.149 0.000 1.133 103 E CB -0.679 29.109 29.700 0.147 0.000 0.669 103 E HN 0.560 nan 8.360 nan 0.000 0.466 104 R N 3.305 123.869 120.500 0.107 0.000 2.438 104 R HA 0.408 4.748 4.340 -0.001 0.000 0.287 104 R C 0.076 176.433 176.300 0.095 0.000 1.077 104 R CA -0.052 56.104 56.100 0.094 0.000 1.034 104 R CB 0.314 30.662 30.300 0.080 0.000 0.993 104 R HN 0.742 nan 8.270 nan 0.000 0.459 105 D N 0.828 121.283 120.400 0.091 0.000 2.368 105 D HA 0.357 4.996 4.640 -0.001 0.000 0.240 105 D C 0.084 176.456 176.300 0.120 0.000 1.169 105 D CA 0.204 54.266 54.000 0.103 0.000 0.906 105 D CB 0.781 41.626 40.800 0.075 0.000 1.187 105 D HN 0.453 nan 8.370 nan 0.000 0.435 106 L N 0.499 121.825 121.223 0.172 0.000 2.354 106 L HA 0.319 4.658 4.340 -0.001 0.000 0.269 106 L C 0.628 177.662 176.870 0.273 0.000 1.005 106 L CA -0.883 54.073 54.840 0.193 0.000 0.819 106 L CB 1.909 44.082 42.059 0.191 0.000 1.311 106 L HN 0.389 nan 8.230 nan 0.000 0.423 107 S N 0.994 116.822 115.700 0.213 0.000 2.634 107 S HA 0.157 4.626 4.470 -0.001 0.000 0.261 107 S C 0.796 175.593 174.600 0.329 0.000 1.271 107 S CA -0.557 57.786 58.200 0.239 0.000 0.985 107 S CB 0.948 64.242 63.200 0.156 0.000 0.968 107 S HN 0.582 nan 8.310 nan 0.000 0.568 108 L N 0.763 122.195 121.223 0.349 0.000 2.046 108 L HA 0.027 4.366 4.340 -0.001 0.000 0.208 108 L C 2.754 179.724 176.870 0.168 0.000 1.077 108 L CA 1.922 56.944 54.840 0.302 0.000 0.747 108 L CB -0.985 41.242 42.059 0.281 0.000 0.896 108 L HN 0.909 nan 8.230 nan 0.000 0.432 109 R N -0.746 119.838 120.500 0.140 0.000 2.081 109 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 109 R C 2.192 178.551 176.300 0.099 0.000 1.131 109 R CA 1.430 57.592 56.100 0.104 0.000 0.960 109 R CB -0.785 29.565 30.300 0.083 0.000 0.856 109 R HN 0.534 nan 8.270 nan 0.000 0.436 110 G N -0.143 108.723 108.800 0.110 0.000 2.421 110 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.216 110 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.216 110 G C 1.507 176.466 174.900 0.097 0.000 1.171 110 G CA 0.765 45.925 45.100 0.100 0.000 0.775 110 G HN 0.483 nan 8.290 nan 0.000 0.543 111 A N 0.550 123.425 122.820 0.092 0.000 1.933 111 A HA 0.083 4.402 4.320 -0.001 0.000 0.218 111 A C 2.402 180.100 177.584 0.189 0.000 1.175 111 A CA 1.207 53.286 52.037 0.069 0.000 0.628 111 A CB -0.314 18.546 19.000 -0.233 0.000 0.814 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 I N -0.874 119.791 120.570 0.158 0.000 2.179 112 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 112 I C 2.841 178.970 176.117 0.020 0.000 1.088 112 I CA 1.723 63.046 61.300 0.039 0.000 1.357 112 I CB -0.397 37.619 38.000 0.026 0.000 1.051 112 I HN 0.406 nan 8.210 nan 0.000 0.409 113 Q N 0.080 119.914 119.800 0.057 0.000 2.046 113 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 113 Q C 1.174 177.213 176.000 0.065 0.000 0.975 113 Q CA 1.275 57.115 55.803 0.062 0.000 0.836 113 Q CB -0.109 28.667 28.738 0.063 0.000 0.896 113 Q HN 0.525 nan 8.270 nan 0.000 0.428 114 V N -1.190 118.767 119.914 0.071 0.000 3.641 114 V HA 0.154 4.273 4.120 -0.001 0.000 0.286 114 V C 0.090 176.235 176.094 0.084 0.000 1.027 114 V CA -0.543 61.800 62.300 0.073 0.000 1.032 114 V CB 1.242 33.109 31.823 0.074 0.000 1.238 114 V HN 0.164 nan 8.190 nan 0.000 0.439 115 S N 0.794 116.546 115.700 0.087 0.000 3.170 115 S HA 0.670 5.140 4.470 -0.001 0.000 0.257 115 S C 0.270 174.933 174.600 0.104 0.000 1.284 115 S CA 0.169 58.429 58.200 0.100 0.000 0.973 115 S CB 0.275 63.534 63.200 0.098 0.000 1.330 115 S HN 1.457 nan 8.310 nan 0.000 0.493 116 A N 2.862 125.758 122.820 0.127 0.000 3.197 116 A HA 0.413 4.732 4.320 -0.001 0.000 0.263 116 A C 1.492 179.181 177.584 0.174 0.000 1.524 116 A CA -0.384 51.734 52.037 0.135 0.000 1.176 116 A CB -0.872 18.211 19.000 0.138 0.000 1.096 116 A HN 1.026 nan 8.150 nan 0.000 0.655 117 V N 0.218 120.222 119.914 0.149 0.000 2.277 117 V HA -0.191 3.928 4.120 -0.001 0.000 0.253 117 V C -0.144 176.055 176.094 0.175 0.000 1.067 117 V CA 2.814 65.211 62.300 0.162 0.000 1.047 117 V CB -1.294 30.587 31.823 0.097 0.000 0.649 117 V HN 0.547 nan 8.190 nan 0.000 0.447 118 P HA -0.067 nan 4.420 nan 0.000 0.218 118 P C 2.027 179.392 177.300 0.108 0.000 1.149 118 P CA 1.790 64.956 63.100 0.110 0.000 0.817 118 P CB -0.198 31.552 31.700 0.084 0.000 0.785 119 V N -0.609 119.358 119.914 0.088 0.000 2.237 119 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 119 V C 2.435 178.446 176.094 -0.138 0.000 1.046 119 V CA 1.893 64.159 62.300 -0.057 0.000 1.007 119 V CB -1.503 30.195 31.823 -0.209 0.000 0.638 119 V HN -0.074 nan 8.190 nan 0.000 0.445 120 F N -0.072 119.876 119.950 -0.003 0.000 2.407 120 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 120 F C 2.542 178.454 175.800 0.186 0.000 1.097 120 F CA 1.058 59.063 58.000 0.008 0.000 1.422 120 F CB -0.349 38.616 39.000 -0.059 0.000 1.067 120 F HN 0.172 nan 8.300 nan 0.000 0.539 121 Q N -0.404 119.642 119.800 0.409 0.000 2.079 121 Q HA -0.262 4.077 4.340 -0.001 0.000 0.200 121 Q C 2.134 178.279 176.000 0.243 0.000 0.974 121 Q CA 1.528 57.567 55.803 0.393 0.000 0.840 121 Q CB -0.239 28.629 28.738 0.217 0.000 0.898 121 Q HN 0.336 nan 8.270 nan 0.000 0.430 122 Q N 0.957 120.839 119.800 0.138 0.000 2.046 122 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 122 Q C 1.785 177.828 176.000 0.071 0.000 0.975 122 Q CA 1.315 57.175 55.803 0.094 0.000 0.836 122 Q CB -0.146 28.636 28.738 0.072 0.000 0.896 122 Q HN 0.375 nan 8.270 nan 0.000 0.428 123 I N 0.149 120.719 120.570 -0.000 0.000 2.208 123 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 123 I C 2.181 178.331 176.117 0.054 0.000 1.097 123 I CA 1.120 62.402 61.300 -0.031 0.000 1.363 123 I CB -0.468 37.396 38.000 -0.227 0.000 1.051 123 I HN 0.300 nan 8.210 nan 0.000 0.413 124 A N 0.791 123.690 122.820 0.132 0.000 1.898 124 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 124 A C 2.392 180.111 177.584 0.226 0.000 1.181 124 A CA 1.369 53.544 52.037 0.231 0.000 0.620 124 A CB -0.533 18.714 19.000 0.412 0.000 0.819 124 A HN 0.307 nan 8.150 nan 0.000 0.442 125 R N -0.325 120.295 120.500 0.200 0.000 2.091 125 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 125 R C 2.112 178.479 176.300 0.112 0.000 1.136 125 R CA 1.718 57.910 56.100 0.153 0.000 0.959 125 R CB -0.404 29.971 30.300 0.124 0.000 0.856 125 R HN 0.676 nan 8.270 nan 0.000 0.437 126 E N 0.157 120.412 120.200 0.091 0.000 2.077 126 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 126 E C 2.057 178.696 176.600 0.065 0.000 0.989 126 E CA 1.279 57.718 56.400 0.065 0.000 0.800 126 E CB 0.015 29.745 29.700 0.049 0.000 0.746 126 E HN 0.081 nan 8.360 nan 0.000 0.452 127 V N 0.011 119.970 119.914 0.075 0.000 2.307 127 V HA -0.072 4.047 4.120 -0.001 0.000 0.245 127 V C 1.107 177.255 176.094 0.090 0.000 1.045 127 V CA 1.330 63.673 62.300 0.071 0.000 1.024 127 V CB -0.881 30.988 31.823 0.076 0.000 0.651 127 V HN 0.552 nan 8.190 nan 0.000 0.449 128 G N -0.469 108.400 108.800 0.116 0.000 2.705 128 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.686 128 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.686 128 G C 0.181 175.137 174.900 0.094 0.000 1.285 128 G CA 0.217 45.378 45.100 0.102 0.000 0.800 128 G HN 0.345 nan 8.290 nan 0.000 0.611 129 E N -0.326 119.916 120.200 0.070 0.000 2.048 129 E HA -0.162 4.187 4.350 -0.001 0.000 0.202 129 E C 2.670 179.273 176.600 0.006 0.000 1.021 129 E CA 2.861 59.276 56.400 0.024 0.000 0.825 129 E CB -0.203 29.502 29.700 0.007 0.000 0.756 129 E HN 0.713 nan 8.360 nan 0.000 0.454 130 V N 0.645 120.568 119.914 0.014 0.000 2.343 130 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 130 V C 2.433 178.533 176.094 0.011 0.000 1.051 130 V CA 2.249 64.550 62.300 0.001 0.000 1.036 130 V CB -0.517 31.308 31.823 0.003 0.000 0.654 130 V HN 0.267 nan 8.190 nan 0.000 0.451 131 R N -0.914 119.618 120.500 0.053 0.000 2.090 131 R HA -0.109 4.230 4.340 -0.001 0.000 0.228 131 R C 2.254 178.653 176.300 0.165 0.000 1.110 131 R CA 1.617 57.787 56.100 0.116 0.000 0.973 131 R CB -0.411 29.985 30.300 0.160 0.000 0.869 131 R HN 0.398 nan 8.270 nan 0.000 0.440 132 M N 1.156 120.824 119.600 0.112 0.000 2.086 132 M HA -0.209 4.271 4.480 -0.001 0.000 0.261 132 M C 2.230 178.547 176.300 0.028 0.000 1.067 132 M CA 1.792 57.155 55.300 0.105 0.000 1.116 132 M CB -0.207 32.461 32.600 0.113 0.000 1.348 132 M HN -0.075 nan 8.290 nan 0.000 0.407 133 Q N 0.357 120.137 119.800 -0.034 0.000 2.061 133 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 133 Q C 2.075 178.028 176.000 -0.078 0.000 0.984 133 Q CA 2.531 58.291 55.803 -0.072 0.000 0.846 133 Q CB -0.415 28.277 28.738 -0.077 0.000 0.902 133 Q HN 0.633 nan 8.270 nan 0.000 0.421 134 K N -1.306 119.035 120.400 -0.097 0.000 2.063 134 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 134 K C 1.808 178.216 176.600 -0.321 0.000 1.048 134 K CA 1.587 57.755 56.287 -0.198 0.000 0.928 134 K CB -0.296 32.051 32.500 -0.254 0.000 0.713 134 K HN 0.307 nan 8.250 nan 0.000 0.442 135 Y N 0.987 121.134 120.300 -0.254 0.000 2.263 135 Y HA -0.075 4.475 4.550 -0.001 0.000 0.292 135 Y C 1.990 177.506 175.900 -0.640 0.000 1.130 135 Y CA 0.989 58.763 58.100 -0.544 0.000 1.179 135 Y CB 0.018 38.085 38.460 -0.654 0.000 0.998 135 Y HN 0.002 nan 8.280 nan 0.000 0.532 136 L N 0.045 121.165 121.223 -0.172 0.000 2.201 136 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 136 L C 2.416 179.318 176.870 0.052 0.000 1.105 136 L CA 1.466 56.296 54.840 -0.016 0.000 0.775 136 L CB -0.434 41.680 42.059 0.091 0.000 0.913 136 L HN 0.185 nan 8.230 nan 0.000 0.440 137 K N 0.862 121.248 120.400 -0.023 0.000 2.103 137 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 137 K C 2.059 178.679 176.600 0.032 0.000 1.052 137 K CA 1.115 57.406 56.287 0.006 0.000 0.945 137 K CB 0.145 32.622 32.500 -0.039 0.000 0.722 137 K HN 0.182 nan 8.250 nan 0.000 0.443 138 K N -0.328 120.056 120.400 -0.027 0.000 2.097 138 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 138 K C 1.578 178.376 176.600 0.330 0.000 1.050 138 K CA 0.940 57.269 56.287 0.071 0.000 0.938 138 K CB -0.023 32.461 32.500 -0.027 0.000 0.718 138 K HN 0.126 nan 8.250 nan 0.000 0.442 139 F N 1.280 121.330 119.950 0.166 0.000 2.811 139 F HA 0.110 4.637 4.527 -0.001 0.000 0.301 139 F C 0.641 176.591 175.800 0.249 0.000 1.151 139 F CA -0.345 57.810 58.000 0.260 0.000 1.412 139 F CB -0.740 38.483 39.000 0.370 0.000 1.113 139 F HN -0.180 nan 8.300 nan 0.000 0.579 140 S N -0.159 115.739 115.700 0.330 0.000 3.631 140 S HA -0.300 4.170 4.470 -0.001 0.000 0.366 140 S C -0.149 174.579 174.600 0.213 0.000 0.993 140 S CA 0.144 58.472 58.200 0.214 0.000 1.167 140 S CB -2.489 60.800 63.200 0.148 0.000 0.909 140 S HN 0.477 nan 8.310 nan 0.000 0.478 141 Y N 2.231 122.607 120.300 0.127 0.000 2.535 141 Y HA 0.453 5.002 4.550 -0.001 0.000 0.349 141 Y C 1.187 177.120 175.900 0.055 0.000 0.992 141 Y CA 1.038 59.172 58.100 0.056 0.000 1.248 141 Y CB -0.115 38.378 38.460 0.056 0.000 1.124 141 Y HN 0.638 nan 8.280 nan 0.000 0.520 142 G N 4.777 113.449 108.800 -0.213 0.000 2.582 142 G HA2 -0.465 3.495 3.960 -0.001 0.000 0.288 142 G HA3 -0.465 3.495 3.960 -0.001 0.000 0.288 142 G C 0.763 175.666 174.900 0.006 0.000 1.247 142 G CA 0.553 45.580 45.100 -0.122 0.000 0.972 142 G HN 0.924 nan 8.290 nan 0.000 0.557 143 N N 1.048 119.768 118.700 0.033 0.000 2.461 143 N HA 0.007 4.746 4.740 -0.001 0.000 0.188 143 N C 1.164 176.703 175.510 0.048 0.000 1.134 143 N CA 1.421 54.492 53.050 0.034 0.000 0.878 143 N CB -0.144 38.359 38.487 0.026 0.000 0.972 143 N HN 1.010 nan 8.380 nan 0.000 0.456 144 Q N -0.963 118.891 119.800 0.090 0.000 2.461 144 Q HA -0.260 4.079 4.340 -0.001 0.000 0.273 144 Q C -1.013 174.995 176.000 0.014 0.000 1.163 144 Q CA 0.782 56.633 55.803 0.081 0.000 0.929 144 Q CB -2.363 26.410 28.738 0.059 0.000 1.334 144 Q HN 0.703 nan 8.270 nan 0.000 0.499 145 N N 0.782 119.492 118.700 0.016 0.000 2.485 145 N HA 0.394 5.134 4.740 -0.001 0.000 0.243 145 N C 0.671 176.130 175.510 -0.085 0.000 0.987 145 N CA -0.255 52.778 53.050 -0.029 0.000 0.940 145 N CB 0.574 39.063 38.487 0.003 0.000 1.122 145 N HN 0.362 nan 8.380 nan 0.000 0.509 146 I N 1.087 121.513 120.570 -0.239 0.000 3.884 146 I HA 0.263 4.432 4.170 -0.001 0.000 0.330 146 I C 0.425 176.382 176.117 -0.266 0.000 1.451 146 I CA -0.529 60.434 61.300 -0.562 0.000 1.165 146 I CB 0.146 37.472 38.000 -1.123 0.000 1.097 146 I HN 0.234 nan 8.210 nan 0.000 0.404 147 S N 1.315 116.962 115.700 -0.089 0.000 2.564 147 S HA 0.526 4.995 4.470 -0.001 0.000 0.278 147 S C 1.127 175.752 174.600 0.042 0.000 1.333 147 S CA 0.784 58.971 58.200 -0.021 0.000 1.048 147 S CB 0.799 63.990 63.200 -0.015 0.000 0.900 147 S HN 0.925 nan 8.310 nan 0.000 0.505 148 G N 1.837 110.663 108.800 0.044 0.000 2.318 148 G HA2 0.290 4.249 3.960 -0.001 0.000 0.172 148 G HA3 0.290 4.249 3.960 -0.001 0.000 0.172 148 G C 0.677 175.605 174.900 0.046 0.000 1.002 148 G CA -0.089 45.036 45.100 0.042 0.000 0.697 148 G HN 2.053 nan 8.290 nan 0.000 0.483 149 G N -0.923 107.932 108.800 0.093 0.000 3.088 149 G HA2 0.335 4.294 3.960 -0.001 0.000 0.620 149 G HA3 0.335 4.294 3.960 -0.001 0.000 0.620 149 G C 0.362 175.395 174.900 0.222 0.000 1.375 149 G CA 0.012 45.167 45.100 0.092 0.000 1.016 149 G HN 1.198 nan 8.290 nan 0.000 0.590 150 I N 1.299 122.009 120.570 0.233 0.000 2.315 150 I HA -0.093 4.077 4.170 -0.001 0.000 0.251 150 I C 2.064 178.445 176.117 0.440 0.000 1.125 150 I CA 2.514 64.046 61.300 0.385 0.000 1.392 150 I CB 0.036 38.183 38.000 0.244 0.000 1.065 150 I HN 0.666 nan 8.210 nan 0.000 0.424 151 D N -0.307 120.214 120.400 0.202 0.000 2.342 151 D HA -0.031 4.609 4.640 -0.001 0.000 0.221 151 D C 1.082 177.190 176.300 -0.321 0.000 1.101 151 D CA 0.302 54.379 54.000 0.129 0.000 0.837 151 D CB -0.292 40.581 40.800 0.122 0.000 0.938 151 D HN 0.613 nan 8.370 nan 0.000 0.508 152 K N -0.667 119.416 120.400 -0.529 0.000 2.603 152 K HA 0.115 4.435 4.320 -0.001 0.000 0.202 152 K C 0.960 177.064 176.600 -0.827 0.000 1.279 152 K CA -0.449 55.315 56.287 -0.872 0.000 1.056 152 K CB -1.028 31.221 32.500 -0.418 0.000 1.062 152 K HN 0.027 nan 8.250 nan 0.000 0.606 153 F N 1.086 120.785 119.950 -0.419 0.000 2.333 153 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 153 F C 1.488 177.175 175.800 -0.188 0.000 1.083 153 F CA 0.299 58.181 58.000 -0.197 0.000 1.395 153 F CB -0.685 38.290 39.000 -0.042 0.000 1.056 153 F HN 0.225 nan 8.300 nan 0.000 0.529 154 W N 0.053 120.900 121.300 -0.754 0.000 3.290 154 W HA 0.435 5.095 4.660 -0.001 0.000 0.287 154 W C 0.694 177.086 176.519 -0.213 0.000 1.288 154 W CA -0.111 56.930 57.345 -0.507 0.000 1.725 154 W CB -0.647 28.293 29.460 -0.867 0.000 1.103 154 W HN 0.039 nan 8.180 nan 0.000 0.670 155 L N 0.139 120.899 121.223 -0.772 0.000 2.547 155 L HA 0.313 4.652 4.340 -0.001 0.000 0.218 155 L C 1.825 178.531 176.870 -0.274 0.000 1.048 155 L CA 0.676 55.228 54.840 -0.480 0.000 0.859 155 L CB 0.060 41.739 42.059 -0.633 0.000 1.128 155 L HN -0.097 nan 8.230 nan 0.000 0.483 156 E N -0.518 119.513 120.200 -0.281 0.000 2.676 156 E HA 0.182 4.531 4.350 -0.001 0.000 0.225 156 E C 0.762 177.307 176.600 -0.091 0.000 0.944 156 E CA -0.012 56.292 56.400 -0.160 0.000 1.156 156 E CB 1.202 30.797 29.700 -0.174 0.000 1.117 156 E HN 0.331 nan 8.360 nan 0.000 0.523 157 G N 0.400 109.156 108.800 -0.074 0.000 2.641 157 G HA2 0.050 4.009 3.960 -0.001 0.000 0.239 157 G HA3 0.050 4.009 3.960 -0.001 0.000 0.239 157 G C 0.513 175.444 174.900 0.051 0.000 1.402 157 G CA -0.191 44.920 45.100 0.019 0.000 1.046 157 G HN -0.085 nan 8.290 nan 0.000 0.565 158 Q N -0.823 119.021 119.800 0.074 0.000 2.320 158 Q HA 0.152 4.491 4.340 -0.001 0.000 0.201 158 Q C 0.256 176.310 176.000 0.089 0.000 0.910 158 Q CA -0.429 55.411 55.803 0.062 0.000 0.946 158 Q CB 0.277 29.036 28.738 0.034 0.000 1.062 158 Q HN 0.243 nan 8.270 nan 0.000 0.503 159 L N 2.182 123.493 121.223 0.147 0.000 2.416 159 L HA 0.147 4.486 4.340 -0.001 0.000 0.272 159 L C -0.368 176.604 176.870 0.170 0.000 1.161 159 L CA 0.563 55.510 54.840 0.178 0.000 0.845 159 L CB 0.367 42.595 42.059 0.283 0.000 1.119 159 L HN -0.074 nan 8.230 nan 0.000 0.464 160 R N 6.164 126.752 120.500 0.148 0.000 2.725 160 R HA 0.639 4.979 4.340 -0.001 0.000 0.277 160 R C -1.374 174.992 176.300 0.109 0.000 0.987 160 R CA -0.772 55.415 56.100 0.145 0.000 0.901 160 R CB 2.118 32.462 30.300 0.075 0.000 1.207 160 R HN 0.780 nan 8.270 nan 0.000 0.463 161 I N 0.122 120.783 120.570 0.152 0.000 2.913 161 I HA 0.319 4.488 4.170 -0.001 0.000 0.302 161 I C -0.322 175.937 176.117 0.237 0.000 1.246 161 I CA -0.418 60.904 61.300 0.036 0.000 1.010 161 I CB 2.494 40.339 38.000 -0.258 0.000 1.259 161 I HN 0.842 nan 8.210 nan 0.000 0.434 162 S N 4.514 120.311 115.700 0.161 0.000 2.730 162 S HA 0.638 5.108 4.470 -0.001 0.000 0.284 162 S C 0.942 175.777 174.600 0.393 0.000 1.153 162 S CA 0.071 58.436 58.200 0.274 0.000 0.995 162 S CB 1.663 64.933 63.200 0.117 0.000 1.058 162 S HN 0.840 nan 8.310 nan 0.000 0.552 163 A N 0.564 123.624 122.820 0.400 0.000 1.930 163 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 163 A C 2.132 179.851 177.584 0.224 0.000 1.175 163 A CA 1.378 53.665 52.037 0.416 0.000 0.627 163 A CB -1.290 17.892 19.000 0.304 0.000 0.815 163 A HN 0.740 nan 8.150 nan 0.000 0.443 164 V N 1.105 121.107 119.914 0.147 0.000 2.295 164 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 164 V C 2.514 178.636 176.094 0.046 0.000 1.049 164 V CA 2.223 64.570 62.300 0.079 0.000 1.024 164 V CB -0.866 30.990 31.823 0.055 0.000 0.648 164 V HN 0.699 nan 8.190 nan 0.000 0.447 165 N N -0.369 118.352 118.700 0.036 0.000 2.244 165 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 165 N C 1.905 177.399 175.510 -0.027 0.000 1.016 165 N CA 1.161 54.200 53.050 -0.018 0.000 0.866 165 N CB -0.099 38.347 38.487 -0.069 0.000 0.980 165 N HN 0.481 nan 8.380 nan 0.000 0.430 166 Q N 0.143 119.938 119.800 -0.009 0.000 2.050 166 Q HA -0.079 4.261 4.340 -0.001 0.000 0.202 166 Q C 2.100 178.134 176.000 0.057 0.000 0.980 166 Q CA 1.143 56.952 55.803 0.010 0.000 0.840 166 Q CB -0.471 28.267 28.738 0.000 0.000 0.898 166 Q HN 0.244 nan 8.270 nan 0.000 0.424 167 V N 1.434 121.363 119.914 0.025 0.000 2.407 167 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 167 V C 2.072 178.044 176.094 -0.203 0.000 1.055 167 V CA 1.838 64.104 62.300 -0.056 0.000 1.049 167 V CB -0.453 31.364 31.823 -0.009 0.000 0.662 167 V HN 0.374 nan 8.190 nan 0.000 0.455 168 E N -0.773 119.354 120.200 -0.121 0.000 2.106 168 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 168 E C 1.995 178.501 176.600 -0.156 0.000 0.984 168 E CA 1.494 57.794 56.400 -0.165 0.000 0.806 168 E CB -0.204 29.457 29.700 -0.065 0.000 0.750 168 E HN 0.656 nan 8.360 nan 0.000 0.458 169 F N 1.183 121.021 119.950 -0.187 0.000 2.146 169 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 169 F C 1.783 177.430 175.800 -0.255 0.000 1.096 169 F CA 1.163 59.064 58.000 -0.165 0.000 1.275 169 F CB -0.089 38.877 39.000 -0.058 0.000 1.008 169 F HN -0.092 nan 8.300 nan 0.000 0.480 170 L N 0.286 121.313 121.223 -0.326 0.000 2.131 170 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 170 L C 2.534 178.992 176.870 -0.687 0.000 1.092 170 L CA 1.800 56.339 54.840 -0.501 0.000 0.759 170 L CB -0.840 41.126 42.059 -0.154 0.000 0.903 170 L HN 0.302 nan 8.230 nan 0.000 0.435 171 E N 0.010 119.711 120.200 -0.833 0.000 2.072 171 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 171 E C 2.183 178.473 176.600 -0.517 0.000 0.985 171 E CA 1.435 57.222 56.400 -1.021 0.000 0.801 171 E CB 0.115 29.097 29.700 -1.198 0.000 0.750 171 E HN 0.354 nan 8.360 nan 0.000 0.452 172 S N 0.825 116.238 115.700 -0.479 0.000 2.382 172 S HA -0.156 4.314 4.470 -0.001 0.000 0.228 172 S C 1.816 176.145 174.600 -0.452 0.000 1.027 172 S CA 1.020 58.987 58.200 -0.389 0.000 0.991 172 S CB -0.317 62.670 63.200 -0.356 0.000 0.823 172 S HN 0.308 nan 8.310 nan 0.000 0.469 173 L N 1.108 121.946 121.223 -0.642 0.000 2.017 173 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 173 L C 1.912 178.499 176.870 -0.471 0.000 1.073 173 L CA 1.718 56.192 54.840 -0.610 0.000 0.745 173 L CB -0.919 40.683 42.059 -0.761 0.000 0.894 173 L HN 0.315 nan 8.230 nan 0.000 0.432 174 F N -0.023 119.508 119.950 -0.699 0.000 2.161 174 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 174 F C 1.731 177.345 175.800 -0.310 0.000 1.089 174 F CA 1.651 59.301 58.000 -0.584 0.000 1.282 174 F CB -0.176 38.475 39.000 -0.582 0.000 1.010 174 F HN 0.075 nan 8.300 nan 0.000 0.485 175 L N 0.667 121.722 121.223 -0.279 0.000 2.629 175 L HA 0.058 4.398 4.340 -0.001 0.000 0.230 175 L C 0.246 176.962 176.870 -0.256 0.000 1.151 175 L CA 0.100 54.772 54.840 -0.280 0.000 0.924 175 L CB -0.828 41.153 42.059 -0.129 0.000 1.137 175 L HN 0.174 nan 8.230 nan 0.000 0.457 176 N N 0.854 119.389 118.700 -0.274 0.000 2.721 176 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 176 N C 0.681 176.092 175.510 -0.166 0.000 1.072 176 N CA 0.962 53.885 53.050 -0.212 0.000 0.710 176 N CB -0.938 37.446 38.487 -0.172 0.000 0.993 176 N HN 0.489 nan 8.380 nan 0.000 0.547 177 K N -0.131 120.161 120.400 -0.181 0.000 2.374 177 K HA 0.238 4.558 4.320 -0.001 0.000 0.196 177 K C 0.957 177.486 176.600 -0.118 0.000 1.023 177 K CA 0.019 56.228 56.287 -0.131 0.000 1.103 177 K CB 0.464 32.889 32.500 -0.125 0.000 0.848 177 K HN 0.206 nan 8.250 nan 0.000 0.528 178 L N 1.035 122.145 121.223 -0.187 0.000 2.476 178 L HA 0.033 4.372 4.340 -0.001 0.000 0.264 178 L C 0.446 177.339 176.870 0.039 0.000 1.224 178 L CA -0.084 54.663 54.840 -0.156 0.000 0.821 178 L CB 0.713 42.491 42.059 -0.467 0.000 1.101 178 L HN -0.058 nan 8.230 nan 0.000 0.488 179 S N 1.638 117.484 115.700 0.244 0.000 4.139 179 S HA 0.498 4.968 4.470 -0.001 0.000 0.215 179 S C -0.005 174.815 174.600 0.366 0.000 1.390 179 S CA -0.323 58.040 58.200 0.272 0.000 0.885 179 S CB -0.472 62.886 63.200 0.263 0.000 1.560 179 S HN 0.616 nan 8.310 nan 0.000 0.449 180 A N 1.636 124.586 122.820 0.217 0.000 2.608 180 A HA 0.730 5.049 4.320 -0.001 0.000 0.292 180 A C 0.021 177.650 177.584 0.076 0.000 1.066 180 A CA -0.934 51.215 52.037 0.186 0.000 0.676 180 A CB 0.471 19.582 19.000 0.185 0.000 1.277 180 A HN 0.569 nan 8.150 nan 0.000 0.413 181 S N 0.294 116.028 115.700 0.055 0.000 2.576 181 S HA 0.196 4.665 4.470 -0.001 0.000 0.272 181 S C 0.961 175.556 174.600 -0.008 0.000 1.352 181 S CA 0.628 58.841 58.200 0.021 0.000 1.021 181 S CB 0.844 64.055 63.200 0.018 0.000 0.887 181 S HN 1.049 nan 8.310 nan 0.000 0.542 182 K N 1.077 121.463 120.400 -0.023 0.000 2.148 182 K HA -0.174 4.146 4.320 -0.001 0.000 0.204 182 K C 2.116 178.692 176.600 -0.040 0.000 1.050 182 K CA 1.620 57.879 56.287 -0.046 0.000 0.942 182 K CB -0.281 32.188 32.500 -0.052 0.000 0.724 182 K HN 0.882 nan 8.250 nan 0.000 0.446 183 E N 0.174 120.360 120.200 -0.024 0.000 2.106 183 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 183 E C 1.225 177.813 176.600 -0.019 0.000 0.984 183 E CA 1.268 57.657 56.400 -0.020 0.000 0.806 183 E CB -0.142 29.550 29.700 -0.013 0.000 0.750 183 E HN 0.304 nan 8.360 nan 0.000 0.458 184 N N 0.673 119.365 118.700 -0.015 0.000 2.270 184 N HA -0.096 4.644 4.740 -0.001 0.000 0.181 184 N C 1.752 177.251 175.510 -0.020 0.000 1.016 184 N CA 1.070 54.113 53.050 -0.011 0.000 0.870 184 N CB -0.104 38.382 38.487 -0.002 0.000 0.979 184 N HN 0.384 nan 8.380 nan 0.000 0.431 185 Q N 0.281 120.056 119.800 -0.042 0.000 2.123 185 Q HA 0.080 4.420 4.340 -0.001 0.000 0.199 185 Q C 2.057 178.030 176.000 -0.044 0.000 0.966 185 Q CA 0.641 56.399 55.803 -0.075 0.000 0.845 185 Q CB -0.016 28.642 28.738 -0.134 0.000 0.907 185 Q HN 0.309 nan 8.270 nan 0.000 0.439 186 L N 0.280 121.483 121.223 -0.035 0.000 2.046 186 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 186 L C 2.248 179.136 176.870 0.028 0.000 1.077 186 L CA 1.067 55.904 54.840 -0.004 0.000 0.747 186 L CB -0.343 41.708 42.059 -0.013 0.000 0.896 186 L HN 0.250 nan 8.230 nan 0.000 0.432 187 I N -1.039 119.539 120.570 0.014 0.000 2.286 187 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 187 I C 2.303 178.452 176.117 0.053 0.000 1.115 187 I CA 1.001 62.312 61.300 0.019 0.000 1.392 187 I CB -0.125 37.874 38.000 -0.002 0.000 1.065 187 I HN 0.033 nan 8.210 nan 0.000 0.418 188 V N 0.480 120.428 119.914 0.057 0.000 2.407 188 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 188 V C 2.341 178.523 176.094 0.147 0.000 1.041 188 V CA 1.467 63.818 62.300 0.085 0.000 1.040 188 V CB -0.599 31.258 31.823 0.057 0.000 0.671 188 V HN 0.341 nan 8.190 nan 0.000 0.455 189 K N 0.159 120.663 120.400 0.173 0.000 2.044 189 K HA -0.280 4.040 4.320 -0.001 0.000 0.210 189 K C 2.216 179.005 176.600 0.316 0.000 1.049 189 K CA 2.072 58.548 56.287 0.314 0.000 0.927 189 K CB -0.180 32.478 32.500 0.265 0.000 0.713 189 K HN 0.548 nan 8.250 nan 0.000 0.443 190 E N 0.500 120.820 120.200 0.199 0.000 2.150 190 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 190 E C 1.788 178.453 176.600 0.110 0.000 0.985 190 E CA 0.782 57.279 56.400 0.160 0.000 0.814 190 E CB 0.015 29.774 29.700 0.099 0.000 0.752 190 E HN 0.318 nan 8.360 nan 0.000 0.466 191 A N 0.612 123.495 122.820 0.105 0.000 2.121 191 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 191 A C 1.915 179.543 177.584 0.073 0.000 1.154 191 A CA 0.613 52.701 52.037 0.085 0.000 0.679 191 A CB -0.269 18.788 19.000 0.095 0.000 0.795 191 A HN 0.300 nan 8.150 nan 0.000 0.458 192 L N -0.034 121.245 121.223 0.093 0.000 2.591 192 L HA 0.086 4.426 4.340 -0.001 0.000 0.228 192 L C 0.041 176.872 176.870 -0.065 0.000 1.133 192 L CA -0.365 54.502 54.840 0.046 0.000 0.880 192 L CB 0.169 42.275 42.059 0.078 0.000 1.033 192 L HN 0.050 nan 8.230 nan 0.000 0.450 193 V N 0.679 120.530 119.914 -0.105 0.000 2.585 193 V HA -0.025 4.094 4.120 -0.001 0.000 0.296 193 V C 1.394 177.403 176.094 -0.142 0.000 1.035 193 V CA 1.069 63.188 62.300 -0.303 0.000 1.084 193 V CB 1.085 32.750 31.823 -0.264 0.000 0.953 193 V HN 0.477 nan 8.190 nan 0.000 0.483 194 T N 0.543 115.021 114.554 -0.127 0.000 2.958 194 T HA 0.278 4.627 4.350 -0.001 0.000 0.256 194 T C 0.267 174.969 174.700 0.004 0.000 0.983 194 T CA -0.088 62.007 62.100 -0.009 0.000 0.924 194 T CB 0.433 69.355 68.868 0.090 0.000 1.136 194 T HN 0.605 nan 8.240 nan 0.000 0.506 195 E N 0.289 120.475 120.200 -0.023 0.000 2.304 195 E HA 0.631 4.980 4.350 -0.001 0.000 0.277 195 E C -1.877 174.705 176.600 -0.030 0.000 0.898 195 E CA -0.881 55.529 56.400 0.016 0.000 0.764 195 E CB 2.082 31.854 29.700 0.121 0.000 1.216 195 E HN 0.381 nan 8.360 nan 0.000 0.419 196 A N 2.647 125.421 122.820 -0.077 0.000 2.355 196 A HA 0.921 5.240 4.320 -0.001 0.000 0.317 196 A C -1.105 176.329 177.584 -0.249 0.000 1.094 196 A CA -0.054 51.898 52.037 -0.141 0.000 0.764 196 A CB 1.636 20.572 19.000 -0.106 0.000 1.230 196 A HN 0.624 nan 8.150 nan 0.000 0.448 197 A N 2.618 125.177 122.820 -0.435 0.000 2.527 197 A HA 0.842 5.162 4.320 -0.001 0.000 0.293 197 A C -2.318 175.048 177.584 -0.363 0.000 1.117 197 A CA -1.528 50.199 52.037 -0.517 0.000 0.723 197 A CB 0.572 18.934 19.000 -1.063 0.000 1.313 197 A HN 0.441 nan 8.150 nan 0.000 0.411 198 P HA -0.147 nan 4.420 nan 0.000 0.217 198 P C 0.729 177.967 177.300 -0.104 0.000 1.148 198 P CA 1.402 64.424 63.100 -0.130 0.000 0.834 198 P CB 0.401 32.049 31.700 -0.088 0.000 0.783 199 E N -2.229 117.884 120.200 -0.144 0.000 2.452 199 E HA 0.093 4.443 4.350 -0.001 0.000 0.197 199 E C 0.174 176.842 176.600 0.114 0.000 1.022 199 E CA 0.246 56.651 56.400 0.009 0.000 0.890 199 E CB 0.146 29.911 29.700 0.109 0.000 0.918 199 E HN 0.431 nan 8.360 nan 0.000 0.496 200 Y N -2.371 117.942 120.300 0.022 0.000 2.604 200 Y HA 0.587 5.137 4.550 -0.001 0.000 0.331 200 Y C -1.506 174.393 175.900 -0.001 0.000 1.158 200 Y CA -1.575 56.542 58.100 0.029 0.000 1.056 200 Y CB 0.483 38.959 38.460 0.027 0.000 1.330 200 Y HN -0.289 nan 8.280 nan 0.000 0.457 201 L N 2.865 124.234 121.223 0.242 0.000 2.362 201 L HA 0.721 5.061 4.340 -0.001 0.000 0.275 201 L C -0.905 175.982 176.870 0.029 0.000 0.998 201 L CA -1.087 53.790 54.840 0.061 0.000 0.820 201 L CB 2.013 44.051 42.059 -0.034 0.000 1.270 201 L HN 0.707 nan 8.230 nan 0.000 0.415 202 V N 3.800 123.684 119.914 -0.050 0.000 2.394 202 V HA 0.362 4.481 4.120 -0.001 0.000 0.282 202 V C -0.712 175.125 176.094 -0.429 0.000 1.031 202 V CA -0.669 61.556 62.300 -0.124 0.000 0.881 202 V CB 1.178 33.019 31.823 0.030 0.000 0.982 202 V HN 0.662 nan 8.190 nan 0.000 0.451 203 H N 2.431 121.163 119.070 -0.562 0.000 2.481 203 H HA 0.749 5.304 4.556 -0.001 0.000 0.333 203 H C 0.109 175.091 175.328 -0.576 0.000 1.066 203 H CA -0.127 55.462 56.048 -0.764 0.000 1.209 203 H CB 1.628 30.278 29.762 -1.855 0.000 1.445 203 H HN 0.815 nan 8.280 nan 0.000 0.488 204 S N 2.121 117.699 115.700 -0.204 0.000 2.615 204 S HA 0.742 5.212 4.470 -0.001 0.000 0.269 204 S C -1.246 173.362 174.600 0.014 0.000 1.161 204 S CA -1.132 56.957 58.200 -0.184 0.000 0.817 204 S CB 2.664 65.770 63.200 -0.157 0.000 1.131 204 S HN 0.478 nan 8.310 nan 0.000 0.467 205 K N 0.770 121.204 120.400 0.057 0.000 2.550 205 K HA 0.598 4.918 4.320 -0.001 0.000 0.252 205 K C -0.248 176.585 176.600 0.388 0.000 0.943 205 K CA 0.014 56.412 56.287 0.185 0.000 0.806 205 K CB 1.776 34.320 32.500 0.072 0.000 1.289 205 K HN 1.029 nan 8.250 nan 0.000 0.435 206 T N -0.384 114.417 114.554 0.412 0.000 2.891 206 T HA 0.905 5.255 4.350 -0.001 0.000 0.294 206 T C 0.297 175.207 174.700 0.349 0.000 1.065 206 T CA -0.399 61.979 62.100 0.463 0.000 0.936 206 T CB 1.231 70.277 68.868 0.297 0.000 1.415 206 T HN 0.838 nan 8.240 nan 0.000 0.572 207 G N -0.428 108.613 108.800 0.401 0.000 2.443 207 G HA2 0.434 4.394 3.960 -0.001 0.000 0.303 207 G HA3 0.434 4.394 3.960 -0.001 0.000 0.303 207 G C -2.130 173.106 174.900 0.560 0.000 1.613 207 G CA -0.855 44.497 45.100 0.421 0.000 0.879 207 G HN 0.857 nan 8.290 nan 0.000 0.632 208 F N 2.260 122.373 119.950 0.272 0.000 2.722 208 F HA 0.539 5.066 4.527 -0.001 0.000 0.336 208 F C 1.002 176.902 175.800 0.167 0.000 1.216 208 F CA -0.583 57.539 58.000 0.204 0.000 1.065 208 F CB 1.782 40.865 39.000 0.138 0.000 1.325 208 F HN 0.750 nan 8.300 nan 0.000 0.524 209 S N 3.407 119.041 115.700 -0.110 0.000 2.428 209 S HA 0.505 4.975 4.470 -0.001 0.000 0.230 209 S C 0.874 175.137 174.600 -0.562 0.000 1.014 209 S CA 0.622 58.685 58.200 -0.229 0.000 0.957 209 S CB -0.595 62.593 63.200 -0.020 0.000 0.784 209 S HN 2.113 nan 8.310 nan 0.000 0.499 210 G N 0.071 108.135 108.800 -1.227 0.000 2.592 210 G HA2 0.037 3.997 3.960 -0.001 0.000 0.685 210 G HA3 0.037 3.997 3.960 -0.001 0.000 0.685 210 G C 0.241 174.945 174.900 -0.327 0.000 1.278 210 G CA -0.130 44.394 45.100 -0.959 0.000 0.822 210 G HN 1.122 nan 8.290 nan 0.000 0.652 211 V N 0.425 120.342 119.914 0.004 0.000 2.453 211 V HA 0.309 4.429 4.120 -0.001 0.000 0.252 211 V C 2.426 178.561 176.094 0.069 0.000 1.068 211 V CA 2.529 64.922 62.300 0.155 0.000 1.070 211 V CB -1.356 30.570 31.823 0.171 0.000 0.664 211 V HN 2.989 nan 8.190 nan 0.000 0.461 212 G N 0.543 109.353 108.800 0.016 0.000 2.569 212 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.259 212 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.259 212 G C 0.005 174.919 174.900 0.025 0.000 1.263 212 G CA 0.988 46.098 45.100 0.016 0.000 0.928 212 G HN 1.729 nan 8.290 nan 0.000 0.572 213 T N -3.386 111.183 114.554 0.025 0.000 2.831 213 T HA 0.695 5.045 4.350 -0.001 0.000 0.287 213 T C 0.524 175.240 174.700 0.027 0.000 1.070 213 T CA 0.387 62.501 62.100 0.024 0.000 1.010 213 T CB 2.210 71.088 68.868 0.017 0.000 1.264 213 T HN 0.617 nan 8.240 nan 0.000 0.532 214 E N 0.437 120.651 120.200 0.024 0.000 2.502 214 E HA 0.075 4.424 4.350 -0.001 0.000 0.194 214 E C 1.884 178.497 176.600 0.023 0.000 1.062 214 E CA 0.533 56.948 56.400 0.024 0.000 0.867 214 E CB -0.393 29.320 29.700 0.022 0.000 0.888 214 E HN 0.673 nan 8.360 nan 0.000 0.510 215 S N -0.505 115.207 115.700 0.020 0.000 2.603 215 S HA 0.018 4.487 4.470 -0.001 0.000 0.220 215 S C 0.761 175.375 174.600 0.024 0.000 0.967 215 S CA 0.120 58.331 58.200 0.019 0.000 0.920 215 S CB -0.196 63.013 63.200 0.015 0.000 0.773 215 S HN 0.269 nan 8.310 nan 0.000 0.529 216 N N 0.828 119.545 118.700 0.029 0.000 3.091 216 N HA 0.169 4.908 4.740 -0.001 0.000 0.185 216 N C -3.468 172.066 175.510 0.040 0.000 1.398 216 N CA -0.708 52.363 53.050 0.036 0.000 0.938 216 N CB 0.819 39.323 38.487 0.027 0.000 1.605 216 N HN 0.066 nan 8.380 nan 0.000 0.597 217 P HA 0.157 nan 4.420 nan 0.000 0.268 217 P C 0.642 177.973 177.300 0.051 0.000 1.205 217 P CA 0.257 63.385 63.100 0.046 0.000 0.771 217 P CB 0.679 32.402 31.700 0.038 0.000 0.858 218 G N 1.300 110.139 108.800 0.065 0.000 2.684 218 G HA2 0.394 4.354 3.960 -0.001 0.000 0.255 218 G HA3 0.394 4.354 3.960 -0.001 0.000 0.255 218 G C -0.900 174.042 174.900 0.070 0.000 1.219 218 G CA -0.253 44.887 45.100 0.066 0.000 0.901 218 G HN 0.501 nan 8.290 nan 0.000 0.548 219 V N -0.277 119.681 119.914 0.074 0.000 2.588 219 V HA 0.766 4.885 4.120 -0.001 0.000 0.304 219 V C -0.071 176.110 176.094 0.145 0.000 1.042 219 V CA -0.278 61.989 62.300 -0.054 0.000 0.877 219 V CB 1.375 33.039 31.823 -0.265 0.000 0.996 219 V HN 1.281 nan 8.190 nan 0.000 0.425 220 A N 5.868 128.739 122.820 0.084 0.000 2.337 220 A HA 0.933 5.253 4.320 -0.001 0.000 0.329 220 A C -1.519 176.192 177.584 0.212 0.000 1.146 220 A CA -0.576 51.621 52.037 0.265 0.000 0.800 220 A CB 1.028 20.128 19.000 0.167 0.000 1.220 220 A HN 0.915 nan 8.150 nan 0.000 0.472 221 W N -0.310 121.191 121.300 0.334 0.000 2.902 221 W HA 0.672 5.331 4.660 -0.001 0.000 0.346 221 W C -1.174 175.683 176.519 0.563 0.000 1.139 221 W CA 0.014 57.611 57.345 0.419 0.000 1.139 221 W CB 1.767 31.427 29.460 0.334 0.000 1.439 221 W HN 0.696 nan 8.180 nan 0.000 0.558 222 W N 3.334 125.074 121.300 0.734 0.000 3.216 222 W HA 0.561 5.220 4.660 -0.001 0.000 0.335 222 W C -1.593 175.320 176.519 0.656 0.000 1.077 222 W CA -1.444 56.234 57.345 0.556 0.000 1.252 222 W CB 0.884 30.576 29.460 0.387 0.000 1.312 222 W HN 0.321 nan 8.180 nan 0.000 0.446 223 V N 3.896 123.918 119.914 0.180 0.000 3.040 223 V HA 1.101 5.220 4.120 -0.001 0.000 0.312 223 V C -0.123 175.528 176.094 -0.738 0.000 1.115 223 V CA -0.198 62.018 62.300 -0.140 0.000 0.998 223 V CB 1.328 33.153 31.823 0.004 0.000 1.042 223 V HN 1.187 nan 8.190 nan 0.000 0.433 224 G N 1.327 109.373 108.800 -1.256 0.000 2.336 224 G HA2 0.557 4.517 3.960 -0.001 0.000 0.286 224 G HA3 0.557 4.517 3.960 -0.001 0.000 0.286 224 G C -1.870 172.631 174.900 -0.665 0.000 1.269 224 G CA -0.028 44.488 45.100 -0.974 0.000 0.873 224 G HN 2.273 nan 8.290 nan 0.000 0.494 225 W N -1.320 119.724 121.300 -0.426 0.000 3.146 225 W HA 0.728 5.387 4.660 -0.001 0.000 0.319 225 W C -1.743 174.809 176.519 0.055 0.000 1.258 225 W CA -1.347 55.881 57.345 -0.195 0.000 1.189 225 W CB 1.298 30.564 29.460 -0.322 0.000 1.412 225 W HN 0.569 nan 8.180 nan 0.000 0.567 226 V N 2.256 122.256 119.914 0.142 0.000 2.444 226 V HA 0.298 4.418 4.120 -0.001 0.000 0.294 226 V C -0.624 175.559 176.094 0.149 0.000 1.022 226 V CA -0.848 61.512 62.300 0.100 0.000 0.850 226 V CB 1.403 33.256 31.823 0.049 0.000 0.992 226 V HN 0.607 nan 8.190 nan 0.000 0.426 227 E N 3.753 124.077 120.200 0.206 0.000 2.044 227 E HA 0.323 4.672 4.350 -0.001 0.000 0.282 227 E C -0.296 176.443 176.600 0.230 0.000 1.031 227 E CA -0.222 56.314 56.400 0.227 0.000 0.824 227 E CB 1.047 30.953 29.700 0.343 0.000 1.076 227 E HN 0.483 nan 8.360 nan 0.000 0.395 228 K N 3.322 123.850 120.400 0.212 0.000 2.449 228 K HA 0.404 4.724 4.320 -0.001 0.000 0.257 228 K C 0.448 177.155 176.600 0.178 0.000 0.989 228 K CA 0.061 56.489 56.287 0.235 0.000 0.916 228 K CB 0.642 33.289 32.500 0.246 0.000 1.136 228 K HN 0.648 nan 8.250 nan 0.000 0.439 229 G N 2.292 111.186 108.800 0.157 0.000 2.561 229 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.289 229 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.289 229 G C 0.615 175.578 174.900 0.104 0.000 1.169 229 G CA 0.608 45.776 45.100 0.114 0.000 0.980 229 G HN 0.715 nan 8.290 nan 0.000 0.550 230 T N -1.071 113.531 114.554 0.081 0.000 3.122 230 T HA 0.522 4.872 4.350 -0.001 0.000 0.250 230 T C 0.554 175.282 174.700 0.045 0.000 1.067 230 T CA 1.340 63.482 62.100 0.071 0.000 0.966 230 T CB 0.706 69.606 68.868 0.053 0.000 1.002 230 T HN 0.652 nan 8.240 nan 0.000 0.542 231 E N 0.759 120.974 120.200 0.024 0.000 2.232 231 E HA 0.640 4.990 4.350 -0.001 0.000 0.265 231 E C -1.307 175.199 176.600 -0.157 0.000 1.001 231 E CA -1.038 55.304 56.400 -0.097 0.000 0.870 231 E CB 1.953 31.569 29.700 -0.139 0.000 1.175 231 E HN 0.089 nan 8.360 nan 0.000 0.407 232 V N 3.703 123.371 119.914 -0.409 0.000 2.760 232 V HA 0.545 4.664 4.120 -0.001 0.000 0.309 232 V C -1.853 173.761 176.094 -0.800 0.000 1.077 232 V CA -0.518 61.444 62.300 -0.563 0.000 0.910 232 V CB 1.150 32.437 31.823 -0.894 0.000 1.008 232 V HN 0.667 nan 8.190 nan 0.000 0.424 233 Y N 5.668 125.695 120.300 -0.455 0.000 2.361 233 Y HA 0.686 5.235 4.550 -0.001 0.000 0.337 233 Y C -0.485 175.203 175.900 -0.352 0.000 0.965 233 Y CA -0.730 57.188 58.100 -0.304 0.000 1.091 233 Y CB 1.826 40.247 38.460 -0.065 0.000 1.182 233 Y HN 0.554 nan 8.280 nan 0.000 0.450 234 F N 4.428 124.474 119.950 0.162 0.000 2.422 234 F HA 0.641 5.168 4.527 -0.001 0.000 0.333 234 F C -0.338 175.548 175.800 0.144 0.000 1.095 234 F CA -1.260 56.786 58.000 0.076 0.000 1.038 234 F CB 1.042 40.002 39.000 -0.066 0.000 1.156 234 F HN 0.339 nan 8.300 nan 0.000 0.483 235 F N 0.326 120.378 119.950 0.171 0.000 2.626 235 F HA 0.948 5.475 4.527 -0.001 0.000 0.311 235 F C -1.328 174.532 175.800 0.099 0.000 1.088 235 F CA -1.712 56.292 58.000 0.007 0.000 0.949 235 F CB 1.586 40.596 39.000 0.017 0.000 1.322 235 F HN 0.609 nan 8.300 nan 0.000 0.461 236 A N 2.508 125.515 122.820 0.313 0.000 2.456 236 A HA 0.671 4.990 4.320 -0.001 0.000 0.288 236 A C -2.396 175.576 177.584 0.646 0.000 1.042 236 A CA -0.425 51.884 52.037 0.453 0.000 0.738 236 A CB 0.811 20.027 19.000 0.361 0.000 1.266 236 A HN 1.019 nan 8.150 nan 0.000 0.407 237 F N 3.627 123.993 119.950 0.693 0.000 2.482 237 F HA 0.720 5.247 4.527 -0.001 0.000 0.331 237 F C -0.340 175.673 175.800 0.355 0.000 1.115 237 F CA -0.541 57.834 58.000 0.625 0.000 0.955 237 F CB 1.758 41.168 39.000 0.684 0.000 1.136 237 F HN 0.754 nan 8.300 nan 0.000 0.452 238 N N 5.332 123.646 118.700 -0.643 0.000 2.455 238 N HA 0.742 5.482 4.740 -0.001 0.000 0.278 238 N C -1.543 173.398 175.510 -0.948 0.000 1.291 238 N CA -0.935 51.617 53.050 -0.830 0.000 0.780 238 N CB 2.000 39.663 38.487 -1.373 0.000 1.520 238 N HN 0.732 nan 8.380 nan 0.000 0.486 239 M N -1.891 117.353 119.600 -0.593 0.000 2.578 239 M HA 0.579 5.058 4.480 -0.001 0.000 0.276 239 M C -1.931 174.225 176.300 -0.240 0.000 1.245 239 M CA -0.899 54.203 55.300 -0.331 0.000 0.871 239 M CB 1.983 34.554 32.600 -0.048 0.000 1.722 239 M HN 0.169 nan 8.290 nan 0.000 0.473 240 D N 2.152 122.465 120.400 -0.145 0.000 2.382 240 D HA 0.586 5.226 4.640 -0.001 0.000 0.245 240 D C -1.093 175.208 176.300 0.001 0.000 1.120 240 D CA 0.313 54.270 54.000 -0.073 0.000 0.890 240 D CB 1.719 42.501 40.800 -0.029 0.000 1.201 240 D HN 0.693 nan 8.370 nan 0.000 0.433 241 I N 0.712 121.312 120.570 0.050 0.000 2.548 241 I HA 0.147 4.317 4.170 -0.001 0.000 0.287 241 I C -0.821 175.369 176.117 0.123 0.000 1.103 241 I CA -0.521 60.829 61.300 0.083 0.000 1.049 241 I CB 1.479 39.536 38.000 0.095 0.000 1.232 241 I HN 0.238 nan 8.210 nan 0.000 0.429 242 D N 4.326 124.773 120.400 0.079 0.000 2.469 242 D HA 0.200 4.840 4.640 -0.001 0.000 0.213 242 D C -0.177 176.167 176.300 0.073 0.000 1.135 242 D CA -0.172 53.875 54.000 0.078 0.000 0.834 242 D CB 0.315 41.145 40.800 0.049 0.000 1.009 242 D HN 0.260 nan 8.370 nan 0.000 0.507 243 N N 0.613 119.350 118.700 0.062 0.000 2.369 243 N HA 0.047 4.786 4.740 -0.001 0.000 0.287 243 N C 0.035 175.549 175.510 0.007 0.000 1.067 243 N CA -0.272 52.802 53.050 0.040 0.000 0.888 243 N CB 2.006 40.500 38.487 0.012 0.000 1.616 243 N HN -0.092 nan 8.380 nan 0.000 0.482 244 E N 0.904 121.118 120.200 0.023 0.000 2.267 244 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 244 E C 0.866 177.404 176.600 -0.103 0.000 0.998 244 E CA 1.002 57.373 56.400 -0.048 0.000 0.830 244 E CB 0.161 29.880 29.700 0.030 0.000 0.751 244 E HN 0.596 nan 8.360 nan 0.000 0.491 245 N N 0.784 119.445 118.700 -0.066 0.000 2.520 245 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 245 N C 0.970 176.421 175.510 -0.099 0.000 1.068 245 N CA 0.772 53.777 53.050 -0.075 0.000 0.911 245 N CB 0.057 38.514 38.487 -0.049 0.000 0.961 245 N HN -0.061 nan 8.380 nan 0.000 0.446 246 K N -0.129 120.204 120.400 -0.112 0.000 2.387 246 K HA 0.166 4.486 4.320 -0.001 0.000 0.198 246 K C 1.248 177.744 176.600 -0.174 0.000 1.022 246 K CA -0.350 55.866 56.287 -0.119 0.000 1.128 246 K CB -0.125 32.328 32.500 -0.078 0.000 0.853 246 K HN 0.121 nan 8.250 nan 0.000 0.523 247 L N 2.111 123.191 121.223 -0.239 0.000 2.042 247 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 247 L C -1.012 175.708 176.870 -0.251 0.000 1.076 247 L CA 1.891 56.547 54.840 -0.306 0.000 0.749 247 L CB -1.227 40.596 42.059 -0.393 0.000 0.893 247 L HN 0.058 nan 8.230 nan 0.000 0.432 248 P HA -0.174 nan 4.420 nan 0.000 0.217 248 P C 2.066 179.180 177.300 -0.311 0.000 1.148 248 P CA 1.254 64.200 63.100 -0.258 0.000 0.828 248 P CB -0.061 31.512 31.700 -0.211 0.000 0.783 249 L N -0.252 120.810 121.223 -0.269 0.000 2.127 249 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 249 L C 2.764 179.350 176.870 -0.473 0.000 1.089 249 L CA 1.536 56.187 54.840 -0.315 0.000 0.757 249 L CB -0.928 41.011 42.059 -0.201 0.000 0.899 249 L HN 0.056 nan 8.230 nan 0.000 0.434 250 R N 0.895 121.174 120.500 -0.369 0.000 2.159 250 R HA -0.193 4.147 4.340 -0.001 0.000 0.237 250 R C 1.814 177.672 176.300 -0.737 0.000 1.131 250 R CA 1.561 57.395 56.100 -0.444 0.000 0.982 250 R CB -0.158 30.134 30.300 -0.013 0.000 0.868 250 R HN 0.367 nan 8.270 nan 0.000 0.453 251 K N 0.313 120.248 120.400 -0.774 0.000 2.287 251 K HA 0.057 4.376 4.320 -0.001 0.000 0.199 251 K C 2.285 178.410 176.600 -0.791 0.000 1.061 251 K CA 0.861 56.479 56.287 -1.115 0.000 0.976 251 K CB 0.385 32.166 32.500 -1.199 0.000 0.898 251 K HN 0.267 nan 8.250 nan 0.000 0.492 252 S N 1.446 116.787 115.700 -0.598 0.000 2.368 252 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 252 S C 2.071 176.366 174.600 -0.507 0.000 1.029 252 S CA 0.823 58.742 58.200 -0.469 0.000 0.988 252 S CB -0.534 62.453 63.200 -0.355 0.000 0.838 252 S HN 0.124 nan 8.310 nan 0.000 0.462 253 I N 2.699 122.895 120.570 -0.624 0.000 2.142 253 I HA -0.075 4.095 4.170 -0.001 0.000 0.240 253 I C -0.777 174.880 176.117 -0.766 0.000 1.078 253 I CA 1.144 62.035 61.300 -0.681 0.000 1.343 253 I CB -1.156 36.359 38.000 -0.808 0.000 1.046 253 I HN 0.258 nan 8.210 nan 0.000 0.405 254 P HA -0.100 nan 4.420 nan 0.000 0.218 254 P C 1.590 178.476 177.300 -0.690 0.000 1.149 254 P CA 1.430 63.908 63.100 -1.037 0.000 0.817 254 P CB -0.118 31.209 31.700 -0.622 0.000 0.785 255 T N -0.409 113.865 114.554 -0.467 0.000 2.777 255 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 255 T C 1.665 176.163 174.700 -0.337 0.000 1.040 255 T CA 1.214 63.118 62.100 -0.327 0.000 1.141 255 T CB -0.437 68.259 68.868 -0.287 0.000 0.868 255 T HN 0.211 nan 8.240 nan 0.000 0.444 256 K N 0.564 120.748 120.400 -0.360 0.000 2.057 256 K HA 0.004 4.323 4.320 -0.001 0.000 0.207 256 K C 2.187 178.607 176.600 -0.300 0.000 1.049 256 K CA 1.131 57.244 56.287 -0.289 0.000 0.931 256 K CB -0.311 32.028 32.500 -0.270 0.000 0.714 256 K HN 0.345 nan 8.250 nan 0.000 0.440 257 I N 0.835 121.141 120.570 -0.440 0.000 2.179 257 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 257 I C 2.438 178.326 176.117 -0.381 0.000 1.088 257 I CA 1.353 62.356 61.300 -0.495 0.000 1.357 257 I CB -0.188 37.294 38.000 -0.863 0.000 1.051 257 I HN 0.182 nan 8.210 nan 0.000 0.409 258 M N 0.129 119.492 119.600 -0.394 0.000 2.229 258 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 258 M C 2.535 178.677 176.300 -0.264 0.000 1.063 258 M CA 1.563 56.677 55.300 -0.311 0.000 1.114 258 M CB -0.463 31.928 32.600 -0.348 0.000 1.387 258 M HN 0.298 nan 8.290 nan 0.000 0.420 259 A N -0.054 122.623 122.820 -0.238 0.000 1.933 259 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 259 A C 2.290 179.800 177.584 -0.124 0.000 1.175 259 A CA 2.049 53.981 52.037 -0.175 0.000 0.628 259 A CB -0.746 18.163 19.000 -0.152 0.000 0.814 259 A HN 0.429 nan 8.150 nan 0.000 0.444 260 S N -0.014 115.620 115.700 -0.111 0.000 2.399 260 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 260 S C 1.501 176.094 174.600 -0.011 0.000 1.022 260 S CA 1.242 59.417 58.200 -0.042 0.000 0.983 260 S CB -0.212 62.985 63.200 -0.005 0.000 0.803 260 S HN 0.613 nan 8.310 nan 0.000 0.480 261 E N 0.266 120.444 120.200 -0.037 0.000 2.502 261 E HA 0.146 4.496 4.350 -0.001 0.000 0.194 261 E C 1.266 177.827 176.600 -0.065 0.000 1.062 261 E CA 0.434 56.828 56.400 -0.010 0.000 0.867 261 E CB -0.224 29.467 29.700 -0.016 0.000 0.888 261 E HN 0.539 nan 8.360 nan 0.000 0.510 262 G N 1.775 110.522 108.800 -0.088 0.000 2.160 262 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.251 262 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.251 262 G C 0.896 175.705 174.900 -0.150 0.000 1.008 262 G CA 0.631 45.681 45.100 -0.082 0.000 0.724 262 G HN 0.358 nan 8.290 nan 0.000 0.514 263 I N -0.122 120.281 120.570 -0.279 0.000 2.296 263 I HA 0.229 4.398 4.170 -0.001 0.000 0.242 263 I C 1.696 177.525 176.117 -0.480 0.000 1.087 263 I CA 1.380 62.423 61.300 -0.428 0.000 1.393 263 I CB -0.136 37.447 38.000 -0.695 0.000 1.093 263 I HN 0.487 nan 8.210 nan 0.000 0.421 264 I N -1.932 118.343 120.570 -0.492 0.000 3.108 264 I HA 0.701 4.871 4.170 -0.001 0.000 0.312 264 I C 0.281 176.266 176.117 -0.221 0.000 1.095 264 I CA -1.104 59.795 61.300 -0.667 0.000 1.000 264 I CB 1.353 38.967 38.000 -0.642 0.000 1.229 264 I HN -0.109 nan 8.210 nan 0.000 0.454 265 G N 1.012 109.814 108.800 0.003 0.000 2.569 265 G HA2 0.474 4.434 3.960 -0.001 0.000 0.249 265 G HA3 0.474 4.434 3.960 -0.001 0.000 0.249 265 G C 0.320 175.202 174.900 -0.030 0.000 1.216 265 G CA -0.082 45.040 45.100 0.038 0.000 0.845 265 G HN 1.060 nan 8.290 nan 0.000 0.568 266 G N 0.000 108.773 108.800 -0.044 0.000 5.446 266 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 266 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 266 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925