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 1m9u_1_C DATA FIRST_RESID 16 DATA SEQUENCE VIGGTNASPG EFPWQLSQQR QSWSHScGAS LLSSTSALSA SHcVLPNNIR DATA SEQUENCE VIAGLWQQSD TXSGTQTANV DSYTMHENYG AGSYSNDIAI LHLATSISLG DATA SEQUENCE GNIQAAVLPA NNNNDYAGTT cVISGWGRTD GTXNNLPDIL QKSSIPVITT DATA SEQUENCE AQcTAAMGAN IWDNHIcVQD GNTGAcNGDS GGPLNcPDGX GTRVVGVTSW DATA SEQUENCE VLGAcLPDYP SVYTRVSAYL GWIGDNS 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.085 176.094 -0.016 0.000 1.182 16 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 16 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 17 I N 3.723 124.293 120.570 -0.000 0.000 2.474 17 I HA 0.554 4.723 4.170 -0.001 0.000 0.287 17 I C 1.409 177.524 176.117 -0.003 0.000 1.048 17 I CA 1.240 62.542 61.300 0.002 0.000 1.383 17 I CB 1.383 39.391 38.000 0.014 0.000 1.412 17 I HN 1.039 nan 8.210 nan 0.000 0.531 18 G N 3.990 112.788 108.800 -0.004 0.000 2.168 18 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.257 18 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.257 18 G C 0.386 175.281 174.900 -0.009 0.000 0.997 18 G CA 0.157 45.255 45.100 -0.005 0.000 0.708 18 G HN 1.014 nan 8.290 nan 0.000 0.520 19 G N -1.895 106.895 108.800 -0.016 0.000 2.583 19 G HA2 0.729 4.688 3.960 -0.001 0.000 0.280 19 G HA3 0.729 4.688 3.960 -0.001 0.000 0.280 19 G C -0.221 174.672 174.900 -0.011 0.000 1.376 19 G CA 0.482 45.571 45.100 -0.019 0.000 1.043 19 G HN 0.669 nan 8.290 nan 0.000 0.538 20 T N -0.740 113.812 114.554 -0.004 0.000 2.916 20 T HA 0.426 4.775 4.350 -0.001 0.000 0.292 20 T C -0.417 174.295 174.700 0.019 0.000 1.064 20 T CA -0.626 61.482 62.100 0.012 0.000 1.011 20 T CB 1.047 69.931 68.868 0.027 0.000 1.152 20 T HN 0.337 nan 8.240 nan 0.000 0.510 21 N N 1.605 120.330 118.700 0.042 0.000 2.492 21 N HA 0.467 5.206 4.740 -0.001 0.000 0.262 21 N C -0.138 175.462 175.510 0.150 0.000 1.202 21 N CA 0.013 53.110 53.050 0.077 0.000 0.926 21 N CB 0.778 39.343 38.487 0.130 0.000 1.078 21 N HN 0.738 nan 8.380 nan 0.000 0.454 22 A N 1.305 124.245 122.820 0.200 0.000 2.252 22 A HA 0.659 4.978 4.320 -0.001 0.000 0.305 22 A C 0.078 177.892 177.584 0.384 0.000 1.097 22 A CA -0.498 51.707 52.037 0.280 0.000 0.849 22 A CB 0.437 19.638 19.000 0.336 0.000 1.142 22 A HN 0.598 nan 8.150 nan 0.000 0.499 23 S N 0.682 116.473 115.700 0.151 0.000 2.690 23 S HA 0.610 5.079 4.470 -0.001 0.000 0.291 23 S C -2.730 171.732 174.600 -0.231 0.000 1.138 23 S CA -1.179 56.969 58.200 -0.086 0.000 1.013 23 S CB 0.808 63.910 63.200 -0.163 0.000 1.053 23 S HN 0.552 nan 8.310 nan 0.000 0.539 24 P HA 0.231 nan 4.420 nan 0.000 0.268 24 P C 0.784 177.957 177.300 -0.211 0.000 1.204 24 P CA 0.763 63.605 63.100 -0.429 0.000 0.768 24 P CB 0.012 31.374 31.700 -0.564 0.000 0.842 25 G N 2.420 111.153 108.800 -0.112 0.000 2.179 25 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.257 25 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.257 25 G C 0.855 175.604 174.900 -0.252 0.000 1.010 25 G CA 0.565 45.575 45.100 -0.149 0.000 0.736 25 G HN 0.623 nan 8.290 nan 0.000 0.513 26 E N -0.924 119.088 120.200 -0.313 0.000 2.170 26 E HA 0.227 4.576 4.350 -0.001 0.000 0.191 26 E C 0.357 176.349 176.600 -1.013 0.000 0.981 26 E CA 0.181 56.226 56.400 -0.592 0.000 0.830 26 E CB 0.055 29.393 29.700 -0.602 0.000 0.775 26 E HN 0.469 nan 8.360 nan 0.000 0.470 27 F N 0.628 120.276 119.950 -0.504 0.000 2.531 27 F HA 0.350 4.876 4.527 -0.001 0.000 0.333 27 F C -2.047 173.075 175.800 -1.130 0.000 1.292 27 F CA -2.340 55.027 58.000 -1.054 0.000 1.184 27 F CB 1.612 40.213 39.000 -0.665 0.000 1.426 27 F HN -0.028 nan 8.300 nan 0.000 0.559 28 P HA -0.142 nan 4.420 nan 0.000 0.228 28 P C 0.944 178.157 177.300 -0.146 0.000 1.151 28 P CA 1.216 64.103 63.100 -0.355 0.000 0.770 28 P CB -0.206 31.404 31.700 -0.151 0.000 0.786 29 W N -1.054 120.324 121.300 0.129 0.000 3.197 29 W HA 0.364 5.023 4.660 -0.001 0.000 0.274 29 W C 0.524 177.122 176.519 0.131 0.000 1.297 29 W CA -0.487 56.926 57.345 0.113 0.000 1.662 29 W CB -1.360 28.158 29.460 0.097 0.000 1.106 29 W HN -0.172 nan 8.180 nan 0.000 0.663 30 Q N 2.824 122.577 119.800 -0.080 0.000 2.271 30 Q HA 0.318 4.657 4.340 -0.001 0.000 0.273 30 Q C -0.687 175.446 176.000 0.222 0.000 1.051 30 Q CA 0.549 56.402 55.803 0.083 0.000 0.901 30 Q CB 0.384 29.075 28.738 -0.078 0.000 1.174 30 Q HN 0.423 nan 8.270 nan 0.000 0.385 31 L N 2.113 123.503 121.223 0.279 0.000 2.303 31 L HA 0.614 4.953 4.340 -0.001 0.000 0.266 31 L C -0.365 176.727 176.870 0.370 0.000 1.011 31 L CA -1.118 53.885 54.840 0.271 0.000 0.818 31 L CB 2.164 44.321 42.059 0.163 0.000 1.326 31 L HN 0.564 nan 8.230 nan 0.000 0.435 32 S N 1.240 117.052 115.700 0.187 0.000 2.594 32 S HA 0.208 4.678 4.470 -0.001 0.000 0.322 32 S C -0.657 173.960 174.600 0.029 0.000 1.085 32 S CA -0.607 57.661 58.200 0.114 0.000 1.116 32 S CB 0.815 63.842 63.200 -0.287 0.000 0.979 32 S HN 0.566 nan 8.310 nan 0.000 0.465 33 Q N 4.263 124.059 119.800 -0.006 0.000 2.294 33 Q HA 0.289 4.628 4.340 -0.001 0.000 0.257 33 Q C -0.730 175.211 176.000 -0.098 0.000 0.955 33 Q CA -0.113 55.655 55.803 -0.058 0.000 0.936 33 Q CB 0.728 29.421 28.738 -0.075 0.000 1.188 33 Q HN 0.724 nan 8.270 nan 0.000 0.420 34 Q N 2.877 122.674 119.800 -0.005 0.000 2.257 34 Q HA 0.493 4.833 4.340 -0.001 0.000 0.262 34 Q C -0.803 175.368 176.000 0.285 0.000 0.997 34 Q CA -0.598 55.273 55.803 0.112 0.000 0.873 34 Q CB 2.427 31.265 28.738 0.167 0.000 1.312 34 Q HN 0.446 nan 8.270 nan 0.000 0.450 35 R N 1.422 122.068 120.500 0.242 0.000 2.599 35 R HA 0.228 4.567 4.340 -0.001 0.000 0.295 35 R C -1.300 174.959 176.300 -0.067 0.000 0.963 35 R CA -0.508 55.673 56.100 0.136 0.000 0.883 35 R CB 1.693 31.998 30.300 0.009 0.000 1.171 35 R HN 0.619 nan 8.270 nan 0.000 0.450 36 Q N 1.819 121.315 119.800 -0.507 0.000 2.296 36 Q HA 0.203 4.542 4.340 -0.001 0.000 0.257 36 Q C -0.483 175.253 176.000 -0.439 0.000 0.942 36 Q CA -0.011 55.258 55.803 -0.891 0.000 0.939 36 Q CB 1.193 28.964 28.738 -1.611 0.000 1.198 36 Q HN 0.791 nan 8.270 nan 0.000 0.429 37 S N 2.071 117.575 115.700 -0.327 0.000 2.648 37 S HA 0.213 4.682 4.470 -0.001 0.000 0.270 37 S C -0.569 173.927 174.600 -0.173 0.000 1.080 37 S CA -0.641 57.444 58.200 -0.193 0.000 1.159 37 S CB 0.043 63.172 63.200 -0.118 0.000 1.091 37 S HN 0.565 nan 8.310 nan 0.000 0.605 38 W N 3.591 124.880 121.300 -0.018 0.000 2.417 38 W HA 0.711 5.370 4.660 -0.001 0.000 0.317 38 W C -0.080 176.423 176.519 -0.027 0.000 1.121 38 W CA -0.144 57.186 57.345 -0.024 0.000 1.208 38 W CB 1.516 30.960 29.460 -0.027 0.000 1.253 38 W HN 0.242 nan 8.180 nan 0.000 0.533 39 S N 0.484 116.311 115.700 0.212 0.000 2.541 39 S HA 0.230 4.699 4.470 -0.001 0.000 0.271 39 S C -1.217 173.455 174.600 0.120 0.000 1.133 39 S CA -1.083 57.193 58.200 0.125 0.000 0.876 39 S CB 1.140 64.380 63.200 0.067 0.000 1.105 39 S HN 0.567 nan 8.310 nan 0.000 0.470 40 H N 1.017 120.083 119.070 -0.007 0.000 3.070 40 H HA 0.355 4.911 4.556 -0.001 0.000 0.313 40 H C 0.876 176.209 175.328 0.009 0.000 0.997 40 H CA 1.233 57.263 56.048 -0.030 0.000 1.438 40 H CB 0.809 30.513 29.762 -0.097 0.000 1.455 40 H HN 0.628 nan 8.280 nan 0.000 0.575 41 S N 2.777 118.215 115.700 -0.436 0.000 2.807 41 S HA 0.244 4.713 4.470 -0.001 0.000 0.247 41 S C -0.104 174.246 174.600 -0.417 0.000 1.078 41 S CA 0.476 58.504 58.200 -0.287 0.000 0.867 41 S CB 0.385 63.498 63.200 -0.145 0.000 0.797 41 S HN 0.668 nan 8.310 nan 0.000 0.515 42 c N -0.001 118.276 118.600 -0.539 0.000 3.285 42 c HA 0.812 5.382 4.570 -0.001 0.000 0.320 42 c C 0.660 174.630 174.090 -0.200 0.000 1.411 42 c CA -0.773 55.367 56.329 -0.315 0.000 1.429 42 c CB 1.024 43.405 42.510 -0.214 0.000 1.812 42 c HN 0.586 nan 8.230 nan 0.000 0.454 43 G N -0.092 108.716 108.800 0.012 0.000 2.488 43 G HA2 0.819 4.778 3.960 -0.001 0.000 0.318 43 G HA3 0.819 4.778 3.960 -0.001 0.000 0.318 43 G C -0.860 174.078 174.900 0.062 0.000 1.188 43 G CA 0.348 45.539 45.100 0.151 0.000 0.944 43 G HN 1.446 nan 8.290 nan 0.000 0.495 44 A N -0.763 122.126 122.820 0.114 0.000 2.599 44 A HA 0.808 5.127 4.320 -0.001 0.000 0.290 44 A C -0.729 176.947 177.584 0.154 0.000 1.101 44 A CA -0.523 51.566 52.037 0.086 0.000 0.674 44 A CB 1.285 20.319 19.000 0.057 0.000 1.277 44 A HN 1.050 nan 8.150 nan 0.000 0.419 45 S N 0.054 115.845 115.700 0.151 0.000 2.594 45 S HA 0.521 4.990 4.470 -0.001 0.000 0.296 45 S C -0.957 173.754 174.600 0.186 0.000 1.124 45 S CA -0.413 57.925 58.200 0.231 0.000 1.011 45 S CB 1.214 64.533 63.200 0.198 0.000 1.016 45 S HN 0.794 nan 8.310 nan 0.000 0.485 46 L N 4.455 125.819 121.223 0.236 0.000 2.477 46 L HA 0.285 4.624 4.340 -0.001 0.000 0.272 46 L C 0.590 177.546 176.870 0.143 0.000 1.157 46 L CA 0.593 55.537 54.840 0.174 0.000 0.889 46 L CB 0.026 42.199 42.059 0.189 0.000 1.158 46 L HN 0.791 nan 8.230 nan 0.000 0.473 47 L N 2.827 124.106 121.223 0.094 0.000 2.357 47 L HA 0.202 4.541 4.340 -0.001 0.000 0.211 47 L C 0.733 177.641 176.870 0.064 0.000 1.075 47 L CA 0.637 55.517 54.840 0.067 0.000 0.830 47 L CB -0.072 42.020 42.059 0.055 0.000 0.996 47 L HN 0.858 nan 8.230 nan 0.000 0.467 48 S N -3.005 112.736 115.700 0.068 0.000 2.724 48 S HA 0.105 4.574 4.470 -0.001 0.000 0.278 48 S C 0.574 175.211 174.600 0.062 0.000 1.190 48 S CA -0.022 58.215 58.200 0.061 0.000 0.860 48 S CB 0.943 64.173 63.200 0.049 0.000 1.206 48 S HN 0.041 nan 8.310 nan 0.000 0.507 49 S N -0.027 115.705 115.700 0.052 0.000 2.474 49 S HA 0.009 4.478 4.470 -0.001 0.000 0.235 49 S C 1.239 175.866 174.600 0.046 0.000 0.997 49 S CA 1.385 59.613 58.200 0.047 0.000 0.949 49 S CB -1.055 62.168 63.200 0.038 0.000 0.766 49 S HN 1.447 nan 8.310 nan 0.000 0.517 50 T N -2.822 111.763 114.554 0.051 0.000 3.144 50 T HA 0.455 4.804 4.350 -0.001 0.000 0.290 50 T C 0.086 174.829 174.700 0.072 0.000 0.966 50 T CA -0.410 61.725 62.100 0.057 0.000 0.907 50 T CB 0.334 69.235 68.868 0.055 0.000 1.152 50 T HN 0.167 nan 8.240 nan 0.000 0.532 51 S N 0.743 116.481 115.700 0.063 0.000 2.548 51 S HA 0.875 5.344 4.470 -0.001 0.000 0.286 51 S C -0.922 173.703 174.600 0.041 0.000 1.098 51 S CA -0.743 57.487 58.200 0.051 0.000 0.930 51 S CB 1.900 65.136 63.200 0.061 0.000 1.070 51 S HN 0.740 nan 8.310 nan 0.000 0.480 52 A N 1.633 124.462 122.820 0.015 0.000 2.475 52 A HA 0.810 5.130 4.320 -0.001 0.000 0.301 52 A C -1.556 176.043 177.584 0.025 0.000 1.059 52 A CA -0.600 51.458 52.037 0.035 0.000 0.710 52 A CB 1.083 20.104 19.000 0.035 0.000 1.288 52 A HN 0.633 nan 8.150 nan 0.000 0.408 53 L N 1.569 122.824 121.223 0.054 0.000 2.289 53 L HA 0.787 5.127 4.340 -0.001 0.000 0.285 53 L C 0.316 177.206 176.870 0.032 0.000 1.049 53 L CA 0.639 55.515 54.840 0.060 0.000 0.804 53 L CB 1.221 43.325 42.059 0.076 0.000 1.195 53 L HN 0.873 nan 8.230 nan 0.000 0.428 54 S N 3.176 118.879 115.700 0.004 0.000 2.819 54 S HA 0.921 5.390 4.470 -0.001 0.000 0.299 54 S C -1.365 173.169 174.600 -0.110 0.000 1.192 54 S CA -0.141 58.023 58.200 -0.060 0.000 0.847 54 S CB 1.122 64.265 63.200 -0.096 0.000 1.224 54 S HN 0.973 nan 8.310 nan 0.000 0.537 55 A N 1.035 123.731 122.820 -0.206 0.000 2.305 55 A HA 0.655 4.974 4.320 -0.001 0.000 0.322 55 A C 0.956 178.322 177.584 -0.364 0.000 1.187 55 A CA -0.248 51.628 52.037 -0.268 0.000 0.825 55 A CB 0.900 19.686 19.000 -0.357 0.000 1.164 55 A HN 0.749 nan 8.150 nan 0.000 0.498 56 S N 0.531 116.002 115.700 -0.382 0.000 2.400 56 S HA -0.164 4.305 4.470 -0.001 0.000 0.232 56 S C 1.752 176.043 174.600 -0.515 0.000 1.025 56 S CA 1.750 59.614 58.200 -0.559 0.000 0.993 56 S CB -0.500 62.075 63.200 -1.041 0.000 0.808 56 S HN 0.935 nan 8.310 nan 0.000 0.478 57 H N -1.385 117.486 119.070 -0.332 0.000 2.559 57 H HA 0.110 4.665 4.556 -0.001 0.000 0.273 57 H C 1.673 176.952 175.328 -0.082 0.000 1.000 57 H CA 0.867 56.882 56.048 -0.055 0.000 1.195 57 H CB -0.757 29.138 29.762 0.221 0.000 1.368 57 H HN 0.401 nan 8.280 nan 0.000 0.592 58 c N 1.322 119.639 118.600 -0.471 0.000 2.512 58 c HA 0.164 4.733 4.570 -0.001 0.000 0.276 58 c C 1.400 175.319 174.090 -0.285 0.000 1.368 58 c CA 0.196 56.306 56.329 -0.365 0.000 1.755 58 c CB -0.153 42.117 42.510 -0.400 0.000 2.008 58 c HN 0.513 nan 8.230 nan 0.000 0.511 59 V N -0.560 119.126 119.914 -0.380 0.000 2.630 59 V HA 0.569 4.688 4.120 -0.001 0.000 0.305 59 V C -0.373 175.474 176.094 -0.411 0.000 1.046 59 V CA -0.851 61.109 62.300 -0.566 0.000 0.934 59 V CB 0.989 32.113 31.823 -1.165 0.000 1.003 59 V HN 0.223 nan 8.190 nan 0.000 0.451 60 L N 4.621 125.927 121.223 0.139 0.000 2.490 60 L HA 0.203 4.542 4.340 -0.001 0.000 0.274 60 L C -1.143 175.847 176.870 0.200 0.000 1.201 60 L CA -1.008 53.920 54.840 0.145 0.000 0.869 60 L CB 0.577 42.681 42.059 0.074 0.000 1.123 60 L HN 0.524 nan 8.230 nan 0.000 0.484 61 P HA -0.168 nan 4.420 nan 0.000 0.216 61 P C 0.758 178.169 177.300 0.185 0.000 1.150 61 P CA 1.259 64.495 63.100 0.227 0.000 0.843 61 P CB -0.096 31.658 31.700 0.091 0.000 0.787 62 N N -0.931 117.853 118.700 0.140 0.000 2.571 62 N HA -0.078 4.661 4.740 -0.001 0.000 0.189 62 N C 0.621 176.252 175.510 0.202 0.000 1.154 62 N CA 0.644 53.788 53.050 0.155 0.000 0.907 62 N CB -0.919 37.631 38.487 0.104 0.000 0.977 62 N HN 0.322 nan 8.380 nan 0.000 0.449 63 N N -0.193 118.605 118.700 0.164 0.000 2.204 63 N HA 0.324 5.063 4.740 -0.001 0.000 0.219 63 N C -0.691 174.950 175.510 0.219 0.000 1.151 63 N CA -0.186 52.901 53.050 0.061 0.000 0.867 63 N CB 0.691 39.149 38.487 -0.048 0.000 1.043 63 N HN 0.108 nan 8.380 nan 0.000 0.516 64 I N 0.710 121.505 120.570 0.376 0.000 2.689 64 I HA 0.479 4.649 4.170 -0.001 0.000 0.299 64 I C -0.471 175.812 176.117 0.276 0.000 1.059 64 I CA -0.925 60.581 61.300 0.343 0.000 1.055 64 I CB 2.032 40.136 38.000 0.174 0.000 1.243 64 I HN -0.012 nan 8.210 nan 0.000 0.425 65 R N 3.938 124.507 120.500 0.114 0.000 2.690 65 R HA 0.779 5.118 4.340 -0.001 0.000 0.269 65 R C -2.089 174.150 176.300 -0.103 0.000 1.037 65 R CA -0.805 55.227 56.100 -0.114 0.000 0.877 65 R CB 1.856 31.858 30.300 -0.497 0.000 1.255 65 R HN 0.426 nan 8.270 nan 0.000 0.467 66 V N -0.418 119.436 119.914 -0.099 0.000 2.960 66 V HA 0.757 4.876 4.120 -0.001 0.000 0.315 66 V C -0.409 175.635 176.094 -0.084 0.000 1.087 66 V CA -0.990 61.273 62.300 -0.062 0.000 0.982 66 V CB 1.878 33.697 31.823 -0.007 0.000 1.039 66 V HN 0.765 nan 8.190 nan 0.000 0.437 67 I N 2.578 123.111 120.570 -0.061 0.000 2.466 67 I HA 0.794 4.964 4.170 -0.001 0.000 0.289 67 I C 0.178 176.298 176.117 0.004 0.000 1.026 67 I CA -0.756 60.505 61.300 -0.065 0.000 1.078 67 I CB 1.864 39.790 38.000 -0.124 0.000 1.249 67 I HN 0.966 nan 8.210 nan 0.000 0.429 68 A N 3.777 126.609 122.820 0.021 0.000 2.337 68 A HA 0.770 5.089 4.320 -0.001 0.000 0.329 68 A C 0.729 178.353 177.584 0.067 0.000 1.146 68 A CA 0.146 52.222 52.037 0.065 0.000 0.800 68 A CB 1.208 20.243 19.000 0.059 0.000 1.220 68 A HN 1.191 nan 8.150 nan 0.000 0.472 69 G N 0.037 108.898 108.800 0.101 0.000 2.157 69 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.248 69 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.248 69 G C 0.023 175.014 174.900 0.152 0.000 0.979 69 G CA 0.307 45.466 45.100 0.099 0.000 0.650 69 G HN 1.278 nan 8.290 nan 0.000 0.529 70 L N -0.433 120.911 121.223 0.201 0.000 2.426 70 L HA 0.662 5.001 4.340 -0.001 0.000 0.271 70 L C 1.085 178.263 176.870 0.513 0.000 1.169 70 L CA 0.345 55.337 54.840 0.254 0.000 0.836 70 L CB 0.677 42.769 42.059 0.054 0.000 1.112 70 L HN 0.266 nan 8.230 nan 0.000 0.465 71 W N 2.513 123.968 121.300 0.259 0.000 3.298 71 W HA 0.280 4.939 4.660 -0.001 0.000 0.239 71 W C 0.015 176.747 176.519 0.354 0.000 1.082 71 W CA 0.159 57.664 57.345 0.267 0.000 1.711 71 W CB 0.293 29.824 29.460 0.118 0.000 0.944 71 W HN 0.414 nan 8.180 nan 0.000 0.712 72 Q N 1.525 121.389 119.800 0.107 0.000 2.322 72 Q HA 0.136 4.475 4.340 -0.001 0.000 0.265 72 Q C 0.952 176.902 176.000 -0.083 0.000 0.985 72 Q CA -0.346 55.368 55.803 -0.149 0.000 0.849 72 Q CB 2.124 30.778 28.738 -0.140 0.000 1.274 72 Q HN 0.187 nan 8.270 nan 0.000 0.449 73 Q N 0.308 119.998 119.800 -0.184 0.000 2.226 73 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 73 Q C 1.673 177.575 176.000 -0.164 0.000 0.975 73 Q CA 1.639 57.261 55.803 -0.302 0.000 0.866 73 Q CB 0.163 28.675 28.738 -0.377 0.000 0.915 73 Q HN 0.666 nan 8.270 nan 0.000 0.440 74 S N -0.351 115.286 115.700 -0.106 0.000 2.489 74 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 74 S C 0.312 174.896 174.600 -0.027 0.000 0.995 74 S CA 0.280 58.444 58.200 -0.060 0.000 0.934 74 S CB 0.278 63.450 63.200 -0.046 0.000 0.771 74 S HN 0.105 nan 8.310 nan 0.000 0.522 75 D N 2.167 122.562 120.400 -0.007 0.000 2.440 75 D HA 0.432 5.072 4.640 -0.001 0.000 0.239 75 D C 0.111 176.426 176.300 0.025 0.000 1.084 75 D CA -0.210 53.808 54.000 0.030 0.000 0.843 75 D CB 1.733 42.585 40.800 0.088 0.000 1.097 75 D HN 0.372 nan 8.370 nan 0.000 0.531 79 G N 1.673 110.485 108.800 0.020 0.000 2.143 79 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.248 79 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.248 79 G C 0.076 174.991 174.900 0.024 0.000 0.991 79 G CA 0.644 45.756 45.100 0.020 0.000 0.689 79 G HN 0.804 nan 8.290 nan 0.000 0.522 80 T N -0.313 114.251 114.554 0.017 0.000 2.945 80 T HA 0.681 5.030 4.350 -0.001 0.000 0.286 80 T C -0.141 174.557 174.700 -0.004 0.000 1.025 80 T CA -0.225 61.882 62.100 0.011 0.000 1.039 80 T CB 1.564 70.432 68.868 0.001 0.000 1.068 80 T HN 0.284 nan 8.240 nan 0.000 0.497 81 Q N 1.075 120.871 119.800 -0.008 0.000 2.304 81 Q HA 0.450 4.789 4.340 -0.001 0.000 0.270 81 Q C -1.298 174.680 176.000 -0.038 0.000 1.035 81 Q CA -0.573 55.220 55.803 -0.018 0.000 0.781 81 Q CB 2.115 30.852 28.738 -0.001 0.000 1.261 81 Q HN 0.533 nan 8.270 nan 0.000 0.444 82 T N 1.384 115.900 114.554 -0.063 0.000 2.797 82 T HA 0.751 5.101 4.350 -0.001 0.000 0.279 82 T C -1.035 173.609 174.700 -0.092 0.000 0.991 82 T CA -0.494 61.543 62.100 -0.104 0.000 0.979 82 T CB 1.303 70.074 68.868 -0.161 0.000 0.943 82 T HN 0.582 nan 8.240 nan 0.000 0.444 83 A N 3.816 126.581 122.820 -0.092 0.000 2.374 83 A HA 0.702 5.022 4.320 -0.001 0.000 0.305 83 A C -0.162 177.374 177.584 -0.079 0.000 1.053 83 A CA -0.959 51.040 52.037 -0.063 0.000 0.726 83 A CB 0.915 19.901 19.000 -0.023 0.000 1.229 83 A HN 0.720 nan 8.150 nan 0.000 0.431 84 N N 0.398 119.062 118.700 -0.060 0.000 2.467 84 N HA 0.342 5.081 4.740 -0.001 0.000 0.262 84 N C -0.389 175.134 175.510 0.022 0.000 1.234 84 N CA -0.109 52.921 53.050 -0.034 0.000 0.952 84 N CB 1.450 39.939 38.487 0.004 0.000 1.158 84 N HN 0.352 nan 8.380 nan 0.000 0.463 85 V N 1.226 121.180 119.914 0.065 0.000 2.465 85 V HA 0.023 4.143 4.120 -0.001 0.000 0.279 85 V C 1.188 177.346 176.094 0.106 0.000 1.045 85 V CA -0.210 62.147 62.300 0.096 0.000 0.938 85 V CB 1.478 33.382 31.823 0.134 0.000 0.986 85 V HN 0.700 nan 8.190 nan 0.000 0.467 86 D N 2.610 123.071 120.400 0.102 0.000 2.201 86 D HA 0.059 4.698 4.640 -0.001 0.000 0.209 86 D C 0.645 176.989 176.300 0.073 0.000 0.961 86 D CA 1.166 55.215 54.000 0.082 0.000 0.861 86 D CB 0.509 41.355 40.800 0.075 0.000 0.997 86 D HN 0.718 nan 8.370 nan 0.000 0.486 87 S N -1.905 113.866 115.700 0.117 0.000 2.615 87 S HA 0.502 4.972 4.470 -0.001 0.000 0.268 87 S C -1.481 173.213 174.600 0.156 0.000 1.146 87 S CA -1.078 57.145 58.200 0.040 0.000 0.818 87 S CB 0.909 64.118 63.200 0.015 0.000 1.111 87 S HN 0.275 nan 8.310 nan 0.000 0.465 88 Y N -1.714 118.674 120.300 0.147 0.000 2.581 88 Y HA 0.867 5.416 4.550 -0.002 0.000 0.345 88 Y C -0.867 175.107 175.900 0.124 0.000 1.036 88 Y CA -1.085 57.037 58.100 0.037 0.000 1.042 88 Y CB 1.237 39.693 38.460 -0.007 0.000 1.289 88 Y HN 0.626 nan 8.280 nan 0.000 0.471 89 T N 4.438 119.184 114.554 0.320 0.000 2.791 89 T HA 0.489 4.838 4.350 -0.001 0.000 0.288 89 T C -0.300 174.655 174.700 0.426 0.000 0.999 89 T CA -0.572 61.731 62.100 0.339 0.000 0.952 89 T CB 0.400 69.435 68.868 0.278 0.000 0.938 89 T HN 0.620 nan 8.240 nan 0.000 0.444 90 M N 1.878 121.723 119.600 0.408 0.000 2.359 90 M HA 0.341 4.820 4.480 -0.001 0.000 0.322 90 M C 0.335 176.877 176.300 0.403 0.000 1.166 90 M CA -0.783 54.706 55.300 0.314 0.000 1.067 90 M CB 0.807 33.542 32.600 0.225 0.000 1.523 90 M HN 0.658 nan 8.290 nan 0.000 0.467 91 H N 0.610 119.746 119.070 0.109 0.000 2.886 91 H HA 0.004 4.559 4.556 -0.002 0.000 0.329 91 H C 0.404 175.837 175.328 0.175 0.000 1.044 91 H CA 0.173 56.207 56.048 -0.024 0.000 1.456 91 H CB 0.859 30.331 29.762 -0.484 0.000 1.464 91 H HN 0.617 nan 8.280 nan 0.000 0.573 92 E N 2.477 122.765 120.200 0.148 0.000 2.160 92 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 92 E C 0.516 177.309 176.600 0.322 0.000 0.991 92 E CA 1.218 57.758 56.400 0.233 0.000 0.810 92 E CB 0.062 29.860 29.700 0.164 0.000 0.742 92 E HN 0.553 nan 8.360 nan 0.000 0.466 93 N N 0.292 119.333 118.700 0.569 0.000 2.320 93 N HA -0.009 4.731 4.740 -0.001 0.000 0.237 93 N C -0.819 174.830 175.510 0.232 0.000 1.129 93 N CA -0.206 53.051 53.050 0.346 0.000 0.854 93 N CB 0.066 38.742 38.487 0.315 0.000 1.083 93 N HN 0.170 nan 8.380 nan 0.000 0.504 94 Y N 1.476 121.865 120.300 0.148 0.000 2.632 94 Y HA 0.243 4.793 4.550 -0.000 0.000 0.329 94 Y C 1.477 177.382 175.900 0.009 0.000 1.174 94 Y CA 0.758 58.886 58.100 0.048 0.000 1.469 94 Y CB -0.028 38.481 38.460 0.082 0.000 1.242 94 Y HN 0.396 nan 8.280 nan 0.000 0.540 95 G N 3.356 111.842 108.800 -0.523 0.000 2.179 95 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 95 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 95 G C 0.148 174.855 174.900 -0.321 0.000 0.977 95 G CA 0.062 44.806 45.100 -0.595 0.000 0.641 95 G HN 1.370 nan 8.290 nan 0.000 0.533 96 A N -0.370 122.341 122.820 -0.182 0.000 2.328 96 A HA 0.851 5.170 4.320 -0.001 0.000 0.284 96 A C 1.553 179.043 177.584 -0.156 0.000 1.160 96 A CA 1.675 53.642 52.037 -0.117 0.000 0.818 96 A CB 0.679 19.671 19.000 -0.014 0.000 1.087 96 A HN 2.340 nan 8.150 nan 0.000 0.504 97 G N 1.437 110.142 108.800 -0.158 0.000 3.146 97 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.242 97 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.242 97 G C 0.310 175.066 174.900 -0.240 0.000 1.853 97 G CA 0.056 45.042 45.100 -0.190 0.000 1.465 97 G HN 1.413 nan 8.290 nan 0.000 0.537 98 S N 0.808 116.516 115.700 0.013 0.000 2.475 98 S HA 0.563 5.032 4.470 -0.001 0.000 0.281 98 S C -0.256 174.513 174.600 0.280 0.000 1.198 98 S CA 0.160 58.342 58.200 -0.029 0.000 1.063 98 S CB 0.722 63.784 63.200 -0.230 0.000 0.972 98 S HN 1.039 nan 8.310 nan 0.000 0.486 99 Y N 1.097 121.351 120.300 -0.077 0.000 3.001 99 Y HA -0.256 4.294 4.550 -0.000 0.000 0.187 99 Y C 0.913 176.952 175.900 0.232 0.000 1.462 99 Y CA 0.407 58.568 58.100 0.102 0.000 0.936 99 Y CB -2.086 36.538 38.460 0.275 0.000 1.337 99 Y HN 0.705 nan 8.280 nan 0.000 0.428 100 S N 1.020 116.751 115.700 0.052 0.000 2.528 100 S HA 0.372 4.841 4.470 -0.001 0.000 0.277 100 S C 0.639 175.358 174.600 0.199 0.000 1.297 100 S CA -0.298 57.919 58.200 0.028 0.000 1.052 100 S CB 1.147 64.125 63.200 -0.370 0.000 0.917 100 S HN 0.547 nan 8.310 nan 0.000 0.492 101 N N 0.529 119.388 118.700 0.264 0.000 2.738 101 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 101 N C -1.083 174.415 175.510 -0.020 0.000 1.047 101 N CA 0.943 53.927 53.050 -0.111 0.000 0.707 101 N CB -1.380 36.847 38.487 -0.433 0.000 0.937 101 N HN 0.859 nan 8.380 nan 0.000 0.545 102 D N 1.101 121.580 120.400 0.132 0.000 2.551 102 D HA 0.436 5.075 4.640 -0.001 0.000 0.223 102 D C -0.140 176.071 176.300 -0.149 0.000 1.144 102 D CA -0.036 54.031 54.000 0.112 0.000 1.025 102 D CB -0.230 40.796 40.800 0.377 0.000 1.085 102 D HN 0.489 nan 8.370 nan 0.000 0.506 103 I N 0.965 121.356 120.570 -0.299 0.000 2.656 103 I HA 0.682 4.851 4.170 -0.001 0.000 0.292 103 I C -1.751 174.256 176.117 -0.184 0.000 1.144 103 I CA -0.486 60.628 61.300 -0.309 0.000 1.038 103 I CB 1.755 39.404 38.000 -0.585 0.000 1.244 103 I HN 0.203 nan 8.210 nan 0.000 0.420 104 A N 7.307 130.134 122.820 0.012 0.000 2.572 104 A HA 0.820 5.139 4.320 -0.001 0.000 0.295 104 A C -1.778 175.933 177.584 0.212 0.000 1.072 104 A CA -0.539 51.610 52.037 0.188 0.000 0.691 104 A CB 1.508 20.509 19.000 0.002 0.000 1.291 104 A HN 0.470 nan 8.150 nan 0.000 0.404 105 I N 1.540 122.233 120.570 0.205 0.000 2.441 105 I HA 0.429 4.599 4.170 -0.001 0.000 0.295 105 I C -0.629 175.360 176.117 -0.213 0.000 0.994 105 I CA -0.453 60.836 61.300 -0.017 0.000 1.144 105 I CB 1.271 39.213 38.000 -0.096 0.000 1.314 105 I HN 0.537 nan 8.210 nan 0.000 0.445 106 L N 5.520 126.606 121.223 -0.229 0.000 2.322 106 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 106 L C -0.326 176.347 176.870 -0.329 0.000 1.014 106 L CA -0.768 53.949 54.840 -0.206 0.000 0.815 106 L CB 1.182 43.219 42.059 -0.036 0.000 1.247 106 L HN 0.418 nan 8.230 nan 0.000 0.421 107 H N 4.595 123.716 119.070 0.085 0.000 2.556 107 H HA 0.388 4.943 4.556 -0.001 0.000 0.310 107 H C -0.263 175.091 175.328 0.044 0.000 1.057 107 H CA -0.552 55.523 56.048 0.045 0.000 1.264 107 H CB 1.245 31.020 29.762 0.021 0.000 1.404 107 H HN 0.412 nan 8.280 nan 0.000 0.462 108 L N 1.570 122.860 121.223 0.113 0.000 2.397 108 L HA 0.186 4.525 4.340 -0.001 0.000 0.271 108 L C 1.483 178.393 176.870 0.067 0.000 1.148 108 L CA -0.455 54.428 54.840 0.073 0.000 0.825 108 L CB 0.735 42.823 42.059 0.048 0.000 1.117 108 L HN 0.614 nan 8.230 nan 0.000 0.456 109 A N 1.718 124.567 122.820 0.048 0.000 2.119 109 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 109 A C 0.911 178.510 177.584 0.025 0.000 1.152 109 A CA 1.120 53.179 52.037 0.037 0.000 0.708 109 A CB -0.388 18.631 19.000 0.033 0.000 0.805 109 A HN 0.829 nan 8.150 nan 0.000 0.460 110 T N -4.299 110.268 114.554 0.021 0.000 2.841 110 T HA 0.575 4.924 4.350 -0.001 0.000 0.296 110 T C -0.416 174.295 174.700 0.019 0.000 1.166 110 T CA -0.543 61.565 62.100 0.014 0.000 1.007 110 T CB 1.480 70.351 68.868 0.004 0.000 1.253 110 T HN -0.110 nan 8.240 nan 0.000 0.511 111 S N 0.219 115.929 115.700 0.017 0.000 2.525 111 S HA 0.578 5.047 4.470 -0.001 0.000 0.278 111 S C -0.154 174.457 174.600 0.019 0.000 1.234 111 S CA -0.656 57.557 58.200 0.021 0.000 1.058 111 S CB -0.164 63.047 63.200 0.019 0.000 0.983 111 S HN 0.514 nan 8.310 nan 0.000 0.495 112 I N 2.477 123.062 120.570 0.025 0.000 2.396 112 I HA 0.175 4.344 4.170 -0.001 0.000 0.292 112 I C 0.559 176.692 176.117 0.027 0.000 0.999 112 I CA 0.043 61.358 61.300 0.025 0.000 1.310 112 I CB 1.600 39.621 38.000 0.034 0.000 1.404 112 I HN 0.426 nan 8.210 nan 0.000 0.496 113 S N 6.894 122.607 115.700 0.022 0.000 2.416 113 S HA 0.330 4.799 4.470 -0.001 0.000 0.302 113 S C 0.113 174.730 174.600 0.028 0.000 1.120 113 S CA -0.617 57.596 58.200 0.022 0.000 1.067 113 S CB -0.241 62.968 63.200 0.015 0.000 1.057 113 S HN 0.362 nan 8.310 nan 0.000 0.518 114 L N 5.702 126.946 121.223 0.034 0.000 2.574 114 L HA 0.194 4.533 4.340 -0.001 0.000 0.281 114 L C 1.490 178.381 176.870 0.034 0.000 1.212 114 L CA -0.591 54.275 54.840 0.042 0.000 1.082 114 L CB -0.657 41.432 42.059 0.051 0.000 1.362 114 L HN 0.742 nan 8.230 nan 0.000 0.451 115 G N 1.464 110.282 108.800 0.030 0.000 2.679 115 G HA2 0.255 4.214 3.960 -0.001 0.000 0.202 115 G HA3 0.255 4.214 3.960 -0.001 0.000 0.202 115 G C 1.000 175.912 174.900 0.019 0.000 1.566 115 G CA 0.353 45.465 45.100 0.020 0.000 1.074 115 G HN 0.573 nan 8.290 nan 0.000 0.564 116 G N -0.525 108.280 108.800 0.008 0.000 2.497 116 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.210 116 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.210 116 G C 1.397 176.292 174.900 -0.008 0.000 1.177 116 G CA 0.379 45.478 45.100 -0.000 0.000 0.822 116 G HN 0.405 nan 8.290 nan 0.000 0.550 117 N N 0.397 119.089 118.700 -0.014 0.000 2.521 117 N HA 0.146 4.885 4.740 -0.001 0.000 0.188 117 N C -0.027 175.480 175.510 -0.006 0.000 1.146 117 N CA 0.213 53.248 53.050 -0.026 0.000 0.893 117 N CB 0.282 38.757 38.487 -0.020 0.000 0.975 117 N HN 0.266 nan 8.380 nan 0.000 0.451 118 I N 0.630 121.213 120.570 0.021 0.000 2.411 118 I HA 0.273 4.442 4.170 -0.001 0.000 0.284 118 I C -0.486 175.676 176.117 0.075 0.000 1.012 118 I CA -0.563 60.766 61.300 0.049 0.000 1.119 118 I CB 1.565 39.595 38.000 0.050 0.000 1.261 118 I HN -0.222 nan 8.210 nan 0.000 0.448 119 Q N 3.702 123.576 119.800 0.122 0.000 2.456 119 Q HA 0.758 5.097 4.340 -0.001 0.000 0.284 119 Q C -0.973 175.177 176.000 0.250 0.000 1.061 119 Q CA -0.559 55.345 55.803 0.169 0.000 0.799 119 Q CB 2.618 31.471 28.738 0.193 0.000 1.445 119 Q HN 0.732 nan 8.270 nan 0.000 0.411 120 A N 0.978 123.918 122.820 0.200 0.000 2.340 120 A HA 0.755 5.074 4.320 -0.001 0.000 0.268 120 A C -0.209 177.480 177.584 0.176 0.000 1.100 120 A CA 0.242 52.388 52.037 0.182 0.000 0.803 120 A CB 0.218 19.280 19.000 0.103 0.000 1.043 120 A HN 0.780 nan 8.150 nan 0.000 0.488 121 A N 1.141 124.016 122.820 0.091 0.000 2.386 121 A HA 0.524 4.844 4.320 -0.001 0.000 0.246 121 A C -0.090 177.369 177.584 -0.208 0.000 1.089 121 A CA -0.108 51.780 52.037 -0.248 0.000 0.790 121 A CB 0.188 18.980 19.000 -0.348 0.000 1.042 121 A HN 1.186 nan 8.150 nan 0.000 0.497 122 V N 1.936 121.649 119.914 -0.336 0.000 2.444 122 V HA 0.326 4.445 4.120 -0.001 0.000 0.294 122 V C -0.102 175.884 176.094 -0.180 0.000 1.022 122 V CA -0.272 61.916 62.300 -0.186 0.000 0.850 122 V CB 1.191 32.919 31.823 -0.157 0.000 0.992 122 V HN 0.733 nan 8.190 nan 0.000 0.426 123 L N 6.224 127.394 121.223 -0.089 0.000 2.416 123 L HA 0.542 4.881 4.340 -0.001 0.000 0.262 123 L C -2.072 174.795 176.870 -0.004 0.000 1.093 123 L CA -1.904 52.909 54.840 -0.044 0.000 0.801 123 L CB 1.103 43.165 42.059 0.005 0.000 1.191 123 L HN 0.393 nan 8.230 nan 0.000 0.459 124 P HA 0.029 nan 4.420 nan 0.000 0.269 124 P C -0.140 177.199 177.300 0.063 0.000 1.215 124 P CA -0.170 62.987 63.100 0.094 0.000 0.780 124 P CB 0.687 32.499 31.700 0.188 0.000 0.898 125 A N 1.978 124.830 122.820 0.054 0.000 2.067 125 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 125 A C 0.643 178.243 177.584 0.026 0.000 1.156 125 A CA 1.332 53.388 52.037 0.031 0.000 0.683 125 A CB -0.908 18.104 19.000 0.020 0.000 0.808 125 A HN 0.830 nan 8.150 nan 0.000 0.455 126 N N -3.585 115.131 118.700 0.026 0.000 3.387 126 N HA 0.171 4.910 4.740 -0.001 0.000 0.294 126 N C -0.735 174.776 175.510 0.002 0.000 1.519 126 N CA -0.410 52.645 53.050 0.009 0.000 0.875 126 N CB 0.065 38.545 38.487 -0.010 0.000 1.657 126 N HN -0.109 nan 8.380 nan 0.000 0.527 127 N N -1.252 117.435 118.700 -0.022 0.000 2.328 127 N HA 0.264 5.004 4.740 -0.001 0.000 0.247 127 N C -0.539 174.927 175.510 -0.074 0.000 1.165 127 N CA -0.253 52.773 53.050 -0.040 0.000 0.873 127 N CB -0.319 38.139 38.487 -0.049 0.000 1.125 127 N HN 0.420 nan 8.380 nan 0.000 0.513 128 N N -0.339 118.310 118.700 -0.085 0.000 2.457 128 N HA -0.045 4.694 4.740 -0.001 0.000 0.180 128 N C -0.310 175.109 175.510 -0.153 0.000 1.050 128 N CA 0.520 53.510 53.050 -0.099 0.000 0.906 128 N CB -0.056 38.382 38.487 -0.083 0.000 0.968 128 N HN 0.266 nan 8.380 nan 0.000 0.445 129 N N 0.901 119.455 118.700 -0.244 0.000 2.354 129 N HA 0.072 4.811 4.740 -0.001 0.000 0.287 129 N C -0.636 174.575 175.510 -0.499 0.000 1.016 129 N CA -0.513 52.287 53.050 -0.417 0.000 0.871 129 N CB 1.390 39.499 38.487 -0.629 0.000 1.299 129 N HN -0.058 nan 8.380 nan 0.000 0.482 130 D N 2.204 122.419 120.400 -0.308 0.000 2.349 130 D HA 0.007 4.646 4.640 -0.001 0.000 0.214 130 D C -0.071 176.257 176.300 0.047 0.000 1.063 130 D CA 0.015 53.955 54.000 -0.101 0.000 0.847 130 D CB -0.489 40.292 40.800 -0.031 0.000 0.933 130 D HN 0.557 nan 8.370 nan 0.000 0.513 131 Y N -0.629 119.661 120.300 -0.016 0.000 4.705 131 Y HA -0.290 4.260 4.550 -0.002 0.000 0.226 131 Y C 0.904 176.793 175.900 -0.020 0.000 1.039 131 Y CA 0.034 58.123 58.100 -0.019 0.000 1.968 131 Y CB -2.446 35.999 38.460 -0.024 0.000 1.614 131 Y HN 0.280 nan 8.280 nan 0.000 0.619 132 A N 0.886 123.757 122.820 0.084 0.000 2.537 132 A HA 0.430 4.750 4.320 -0.001 0.000 0.260 132 A C 1.551 179.159 177.584 0.040 0.000 1.082 132 A CA 1.161 53.230 52.037 0.053 0.000 0.765 132 A CB -0.489 18.527 19.000 0.026 0.000 1.019 132 A HN 1.654 nan 8.150 nan 0.000 0.507 133 G N 2.304 111.126 108.800 0.037 0.000 2.184 133 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.206 133 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.206 133 G C 0.307 175.226 174.900 0.032 0.000 0.995 133 G CA 0.165 45.280 45.100 0.025 0.000 0.651 133 G HN 1.104 nan 8.290 nan 0.000 0.511 134 T N 2.010 116.595 114.554 0.052 0.000 2.817 134 T HA 0.514 4.863 4.350 -0.001 0.000 0.293 134 T C 0.320 175.029 174.700 0.015 0.000 0.964 134 T CA 0.345 62.477 62.100 0.053 0.000 1.085 134 T CB 1.559 70.494 68.868 0.113 0.000 0.921 134 T HN 0.120 nan 8.240 nan 0.000 0.502 135 T N 3.931 118.490 114.554 0.009 0.000 2.782 135 T HA 0.295 4.644 4.350 -0.001 0.000 0.298 135 T C 0.350 175.044 174.700 -0.011 0.000 0.944 135 T CA -0.421 61.676 62.100 -0.005 0.000 1.001 135 T CB -0.618 68.252 68.868 0.003 0.000 0.932 135 T HN 0.671 nan 8.240 nan 0.000 0.524 136 c N 2.794 121.370 118.600 -0.040 0.000 2.484 136 c HA 0.791 5.360 4.570 -0.001 0.000 0.409 136 c C 0.287 174.356 174.090 -0.035 0.000 1.434 136 c CA -0.717 55.580 56.329 -0.053 0.000 1.913 136 c CB 1.273 43.706 42.510 -0.128 0.000 2.028 136 c HN 0.522 nan 8.230 nan 0.000 0.516 137 V N 1.957 121.862 119.914 -0.014 0.000 2.483 137 V HA 0.421 4.541 4.120 -0.001 0.000 0.297 137 V C -0.287 175.757 176.094 -0.084 0.000 1.027 137 V CA -0.123 62.179 62.300 0.003 0.000 0.855 137 V CB 1.255 33.174 31.823 0.161 0.000 0.995 137 V HN 0.725 nan 8.190 nan 0.000 0.424 138 I N 2.979 123.472 120.570 -0.127 0.000 2.428 138 I HA 0.921 5.090 4.170 -0.001 0.000 0.296 138 I C 0.188 176.161 176.117 -0.242 0.000 0.985 138 I CA 0.024 61.244 61.300 -0.134 0.000 1.260 138 I CB 1.873 39.843 38.000 -0.050 0.000 1.389 138 I HN 0.625 nan 8.210 nan 0.000 0.484 139 S N 3.052 118.570 115.700 -0.304 0.000 2.569 139 S HA 1.025 5.494 4.470 -0.001 0.000 0.280 139 S C -0.355 174.045 174.600 -0.333 0.000 1.111 139 S CA -0.340 57.569 58.200 -0.485 0.000 0.887 139 S CB 1.738 64.337 63.200 -1.000 0.000 1.095 139 S HN 1.474 nan 8.310 nan 0.000 0.476 140 G N 0.046 108.597 108.800 -0.414 0.000 2.316 140 G HA2 0.389 4.348 3.960 -0.001 0.000 0.296 140 G HA3 0.389 4.348 3.960 -0.001 0.000 0.296 140 G C -1.507 173.160 174.900 -0.388 0.000 1.399 140 G CA -0.815 44.093 45.100 -0.321 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.565 141 W N 1.323 122.534 121.300 -0.148 0.000 2.862 141 W HA 0.425 5.084 4.660 -0.002 0.000 0.426 141 W C 0.937 177.327 176.519 -0.214 0.000 0.950 141 W CA -0.176 56.996 57.345 -0.288 0.000 2.150 141 W CB 0.985 30.080 29.460 -0.607 0.000 1.161 141 W HN 0.810 nan 8.180 nan 0.000 0.696 142 G N 1.093 109.952 108.800 0.099 0.000 2.588 142 G HA2 0.325 4.285 3.960 -0.001 0.000 0.281 142 G HA3 0.325 4.285 3.960 -0.001 0.000 0.281 142 G C 0.127 175.061 174.900 0.057 0.000 1.236 142 G CA -0.735 44.433 45.100 0.113 0.000 0.969 142 G HN 0.006 nan 8.290 nan 0.000 0.504 143 R N -1.133 119.401 120.500 0.057 0.000 2.638 143 R HA 0.150 4.489 4.340 -0.001 0.000 0.268 143 R C 1.373 177.685 176.300 0.019 0.000 1.006 143 R CA 0.902 57.023 56.100 0.035 0.000 1.088 143 R CB 0.326 30.648 30.300 0.036 0.000 0.950 143 R HN 0.660 nan 8.270 nan 0.000 0.419 144 T N -2.909 111.651 114.554 0.011 0.000 2.985 144 T HA 0.077 4.426 4.350 -0.001 0.000 0.254 144 T C 0.042 174.745 174.700 0.006 0.000 1.021 144 T CA 0.080 62.181 62.100 0.002 0.000 0.957 144 T CB 0.062 68.925 68.868 -0.008 0.000 1.047 144 T HN 0.728 nan 8.240 nan 0.000 0.511 145 D N -0.630 119.777 120.400 0.011 0.000 2.921 145 D HA 0.412 5.052 4.640 -0.001 0.000 0.329 145 D C 1.306 177.616 176.300 0.016 0.000 1.293 145 D CA -0.235 53.772 54.000 0.012 0.000 0.964 145 D CB 0.297 41.102 40.800 0.009 0.000 1.435 145 D HN -0.042 nan 8.370 nan 0.000 0.548 146 G N -1.042 107.767 108.800 0.015 0.000 2.534 146 G HA2 0.076 4.035 3.960 -0.001 0.000 0.217 146 G HA3 0.076 4.035 3.960 -0.001 0.000 0.217 146 G C 0.841 175.750 174.900 0.015 0.000 1.128 146 G CA 1.323 46.433 45.100 0.017 0.000 0.784 146 G HN 0.792 nan 8.290 nan 0.000 0.542 150 N N 1.104 119.813 118.700 0.015 0.000 2.530 150 N HA 0.344 5.083 4.740 -0.001 0.000 0.277 150 N C -0.610 174.909 175.510 0.015 0.000 1.168 150 N CA 0.159 53.215 53.050 0.011 0.000 0.979 150 N CB 1.439 39.928 38.487 0.004 0.000 1.141 150 N HN 0.125 nan 8.380 nan 0.000 0.459 151 L N 2.480 123.710 121.223 0.012 0.000 2.325 151 L HA 0.468 4.807 4.340 -0.001 0.000 0.278 151 L C -1.858 175.012 176.870 0.001 0.000 1.023 151 L CA -1.794 53.054 54.840 0.013 0.000 0.811 151 L CB 1.555 43.619 42.059 0.007 0.000 1.249 151 L HN 0.280 nan 8.230 nan 0.000 0.431 152 P HA 0.068 nan 4.420 nan 0.000 0.274 152 P C -0.383 176.933 177.300 0.028 0.000 1.231 152 P CA -0.251 62.850 63.100 0.002 0.000 0.790 152 P CB 1.531 33.221 31.700 -0.017 0.000 0.951 153 D N 0.917 121.297 120.400 -0.033 0.000 2.120 153 D HA 0.001 4.640 4.640 -0.001 0.000 0.202 153 D C 0.547 176.805 176.300 -0.070 0.000 0.972 153 D CA 0.785 54.742 54.000 -0.072 0.000 0.837 153 D CB -0.097 40.635 40.800 -0.114 0.000 0.989 153 D HN 0.302 nan 8.370 nan 0.000 0.469 154 I N 1.154 121.600 120.570 -0.206 0.000 2.440 154 I HA 0.125 4.294 4.170 -0.001 0.000 0.294 154 I C -0.074 175.844 176.117 -0.333 0.000 0.995 154 I CA -1.144 59.872 61.300 -0.473 0.000 1.306 154 I CB 1.587 39.181 38.000 -0.675 0.000 1.407 154 I HN 0.006 nan 8.210 nan 0.000 0.501 155 L N 6.520 127.453 121.223 -0.483 0.000 2.540 155 L HA 0.026 4.365 4.340 -0.001 0.000 0.276 155 L C -0.164 176.464 176.870 -0.404 0.000 1.212 155 L CA 0.722 55.109 54.840 -0.755 0.000 0.893 155 L CB -0.004 41.644 42.059 -0.686 0.000 1.138 155 L HN 0.488 nan 8.230 nan 0.000 0.491 156 Q N 5.401 124.945 119.800 -0.427 0.000 2.266 156 Q HA 0.481 4.820 4.340 -0.001 0.000 0.261 156 Q C -0.799 175.056 176.000 -0.243 0.000 0.985 156 Q CA -0.540 55.121 55.803 -0.236 0.000 0.873 156 Q CB 2.011 30.641 28.738 -0.181 0.000 1.306 156 Q HN 0.700 nan 8.270 nan 0.000 0.447 157 K N -1.177 119.143 120.400 -0.133 0.000 2.509 157 K HA 0.786 5.105 4.320 -0.001 0.000 0.266 157 K C -1.135 175.430 176.600 -0.057 0.000 0.987 157 K CA -0.746 55.459 56.287 -0.136 0.000 0.868 157 K CB 2.154 34.656 32.500 0.003 0.000 1.421 157 K HN 0.405 nan 8.250 nan 0.000 0.444 158 S N 0.111 115.782 115.700 -0.049 0.000 2.548 158 S HA 0.304 4.774 4.470 -0.001 0.000 0.278 158 S C -1.630 172.962 174.600 -0.014 0.000 1.150 158 S CA -0.621 57.566 58.200 -0.022 0.000 0.907 158 S CB 1.792 64.972 63.200 -0.033 0.000 1.108 158 S HN 0.571 nan 8.310 nan 0.000 0.459 159 S N 3.316 119.016 115.700 0.001 0.000 2.489 159 S HA 0.683 5.152 4.470 -0.001 0.000 0.277 159 S C -0.486 174.103 174.600 -0.019 0.000 1.230 159 S CA -0.387 57.813 58.200 0.000 0.000 1.053 159 S CB 0.209 63.416 63.200 0.012 0.000 0.955 159 S HN 0.604 nan 8.310 nan 0.000 0.488 160 I N 5.286 125.834 120.570 -0.036 0.000 2.775 160 I HA 0.465 4.634 4.170 -0.001 0.000 0.295 160 I C -2.716 173.367 176.117 -0.058 0.000 1.287 160 I CA -2.488 58.784 61.300 -0.047 0.000 1.029 160 I CB 2.720 40.684 38.000 -0.060 0.000 1.282 160 I HN 0.402 nan 8.210 nan 0.000 0.426 161 P HA 0.236 nan 4.420 nan 0.000 0.284 161 P C -0.951 176.321 177.300 -0.047 0.000 1.258 161 P CA -0.256 62.822 63.100 -0.037 0.000 0.824 161 P CB 1.772 33.461 31.700 -0.018 0.000 1.038 162 V N 3.897 123.791 119.914 -0.033 0.000 2.649 162 V HA 0.233 4.352 4.120 -0.001 0.000 0.292 162 V C 0.944 177.040 176.094 0.003 0.000 1.055 162 V CA -0.101 62.185 62.300 -0.023 0.000 1.023 162 V CB 0.382 32.215 31.823 0.016 0.000 0.992 162 V HN 0.458 nan 8.190 nan 0.000 0.480 163 I N 1.178 121.751 120.570 0.004 0.000 3.133 163 I HA 0.803 4.972 4.170 -0.001 0.000 0.311 163 I C 0.411 176.545 176.117 0.029 0.000 1.072 163 I CA -0.666 60.642 61.300 0.014 0.000 1.015 163 I CB 2.168 40.173 38.000 0.009 0.000 1.233 163 I HN 0.629 nan 8.210 nan 0.000 0.473 164 T N -1.336 113.237 114.554 0.030 0.000 2.882 164 T HA 0.219 4.568 4.350 -0.001 0.000 0.287 164 T C 0.965 175.696 174.700 0.052 0.000 1.014 164 T CA -0.067 62.055 62.100 0.037 0.000 1.049 164 T CB 1.081 69.967 68.868 0.029 0.000 1.001 164 T HN 0.717 nan 8.240 nan 0.000 0.525 165 T N 1.657 116.249 114.554 0.063 0.000 2.737 165 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 165 T C 2.318 177.071 174.700 0.088 0.000 1.040 165 T CA 1.608 63.763 62.100 0.091 0.000 1.142 165 T CB -0.801 68.122 68.868 0.092 0.000 0.861 165 T HN 0.826 nan 8.240 nan 0.000 0.456 166 A N 0.794 123.653 122.820 0.065 0.000 1.930 166 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 166 A C 2.270 179.888 177.584 0.056 0.000 1.175 166 A CA 1.335 53.408 52.037 0.059 0.000 0.627 166 A CB -0.512 18.515 19.000 0.044 0.000 0.815 166 A HN 0.502 nan 8.150 nan 0.000 0.443 167 Q N -1.495 118.334 119.800 0.048 0.000 2.083 167 Q HA -0.143 4.197 4.340 -0.001 0.000 0.198 167 Q C 2.292 178.323 176.000 0.052 0.000 0.969 167 Q CA 1.456 57.283 55.803 0.042 0.000 0.838 167 Q CB -0.308 28.448 28.738 0.030 0.000 0.900 167 Q HN 0.754 nan 8.270 nan 0.000 0.436 168 c N -0.059 118.576 118.600 0.058 0.000 2.440 168 c HA -0.099 4.471 4.570 -0.001 0.000 0.278 168 c C 2.715 176.860 174.090 0.092 0.000 1.295 168 c CA 1.303 57.670 56.329 0.063 0.000 1.738 168 c CB -0.820 41.724 42.510 0.057 0.000 1.987 168 c HN 0.506 nan 8.230 nan 0.000 0.492 169 T N 0.387 115.002 114.554 0.102 0.000 2.788 169 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 169 T C 1.933 176.693 174.700 0.101 0.000 1.044 169 T CA 1.609 63.778 62.100 0.115 0.000 1.139 169 T CB -0.314 68.621 68.868 0.111 0.000 0.867 169 T HN 0.686 nan 8.240 nan 0.000 0.454 170 A N 0.890 123.759 122.820 0.083 0.000 1.970 170 A HA 0.369 4.688 4.320 -0.001 0.000 0.216 170 A C 2.481 180.118 177.584 0.089 0.000 1.170 170 A CA 1.370 53.452 52.037 0.074 0.000 0.645 170 A CB -0.698 18.334 19.000 0.054 0.000 0.816 170 A HN 0.474 nan 8.150 nan 0.000 0.447 171 A N -1.282 121.597 122.820 0.097 0.000 2.119 171 A HA 0.215 4.534 4.320 -0.001 0.000 0.217 171 A C 1.460 179.189 177.584 0.241 0.000 1.153 171 A CA 0.856 52.968 52.037 0.125 0.000 0.692 171 A CB -0.285 18.773 19.000 0.097 0.000 0.799 171 A HN 0.458 nan 8.150 nan 0.000 0.458 172 M N -2.707 117.014 119.600 0.202 0.000 2.492 172 M HA 0.352 4.831 4.480 -0.001 0.000 0.238 172 M C 1.712 178.103 176.300 0.152 0.000 0.928 172 M CA 0.311 55.736 55.300 0.208 0.000 1.392 172 M CB -1.132 31.584 32.600 0.193 0.000 1.317 172 M HN 0.267 nan 8.290 nan 0.000 0.739 173 G N 0.853 109.587 108.800 -0.111 0.000 5.694 173 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.221 173 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.221 173 G C 0.412 175.185 174.900 -0.212 0.000 0.992 173 G CA 1.181 46.180 45.100 -0.169 0.000 0.491 173 G HN 0.807 nan 8.290 nan 0.000 0.930 174 A N 0.054 122.808 122.820 -0.111 0.000 2.923 174 A HA 0.567 4.886 4.320 -0.001 0.000 0.306 174 A C 0.068 177.741 177.584 0.149 0.000 1.542 174 A CA -0.538 51.511 52.037 0.019 0.000 1.225 174 A CB -0.041 19.053 19.000 0.156 0.000 1.147 174 A HN 0.248 nan 8.150 nan 0.000 0.542 175 N N 1.790 120.567 118.700 0.128 0.000 2.437 175 N HA 0.469 5.208 4.740 -0.001 0.000 0.259 175 N C -0.420 175.284 175.510 0.323 0.000 0.983 175 N CA -0.293 52.848 53.050 0.151 0.000 0.937 175 N CB 1.039 39.534 38.487 0.013 0.000 1.122 175 N HN 0.452 nan 8.380 nan 0.000 0.499 176 I N 2.206 122.981 120.570 0.342 0.000 2.566 176 I HA 0.526 4.695 4.170 -0.001 0.000 0.303 176 I C -0.123 176.288 176.117 0.488 0.000 0.983 176 I CA -0.656 60.963 61.300 0.532 0.000 1.235 176 I CB 0.846 39.065 38.000 0.365 0.000 1.386 176 I HN 0.594 nan 8.210 nan 0.000 0.494 177 W N 3.801 125.235 121.300 0.222 0.000 2.959 177 W HA 0.416 5.075 4.660 -0.001 0.000 0.358 177 W C -0.128 176.397 176.519 0.010 0.000 1.228 177 W CA -1.112 56.250 57.345 0.029 0.000 1.183 177 W CB -0.217 29.204 29.460 -0.066 0.000 1.467 177 W HN 0.471 nan 8.180 nan 0.000 0.578 178 D N 0.671 121.026 120.400 -0.074 0.000 2.309 178 D HA -0.183 4.456 4.640 -0.001 0.000 0.212 178 D C 0.842 176.916 176.300 -0.377 0.000 0.968 178 D CA 1.301 55.183 54.000 -0.196 0.000 0.882 178 D CB -0.022 40.653 40.800 -0.209 0.000 0.918 178 D HN 0.231 nan 8.370 nan 0.000 0.503 179 N N 0.250 118.384 118.700 -0.943 0.000 2.383 179 N HA -0.031 4.709 4.740 -0.001 0.000 0.192 179 N C 0.034 175.509 175.510 -0.057 0.000 1.141 179 N CA 0.363 53.012 53.050 -0.668 0.000 0.851 179 N CB 0.155 37.950 38.487 -1.153 0.000 0.976 179 N HN 0.279 nan 8.380 nan 0.000 0.465 180 H N 0.015 119.166 119.070 0.135 0.000 2.502 180 H HA 0.425 4.980 4.556 -0.001 0.000 0.338 180 H C -0.270 175.132 175.328 0.123 0.000 1.155 180 H CA -0.615 55.579 56.048 0.243 0.000 1.237 180 H CB 1.928 31.874 29.762 0.307 0.000 1.534 180 H HN -0.090 nan 8.280 nan 0.000 0.523 181 I N 2.436 123.152 120.570 0.243 0.000 2.517 181 I HA 0.188 4.357 4.170 -0.001 0.000 0.280 181 I C -0.720 175.434 176.117 0.062 0.000 1.061 181 I CA -0.253 61.127 61.300 0.134 0.000 1.091 181 I CB 0.028 38.096 38.000 0.114 0.000 1.205 181 I HN 0.437 nan 8.210 nan 0.000 0.459 182 c N 5.543 124.158 118.600 0.025 0.000 2.534 182 c HA 0.636 5.205 4.570 -0.001 0.000 0.385 182 c C 0.203 174.257 174.090 -0.061 0.000 1.264 182 c CA -0.408 55.898 56.329 -0.038 0.000 2.342 182 c CB 1.183 43.671 42.510 -0.036 0.000 2.564 182 c HN 0.521 nan 8.230 nan 0.000 0.603 183 V N 2.440 122.304 119.914 -0.085 0.000 2.623 183 V HA 0.550 4.670 4.120 -0.001 0.000 0.304 183 V C -0.726 175.333 176.094 -0.058 0.000 1.054 183 V CA -0.172 62.065 62.300 -0.105 0.000 0.882 183 V CB 1.697 33.387 31.823 -0.222 0.000 1.002 183 V HN 0.952 nan 8.190 nan 0.000 0.424 184 Q N 3.107 122.881 119.800 -0.043 0.000 2.268 184 Q HA 0.338 4.677 4.340 -0.001 0.000 0.266 184 Q C -0.719 175.266 176.000 -0.025 0.000 1.006 184 Q CA -0.519 55.270 55.803 -0.025 0.000 0.824 184 Q CB 2.450 31.179 28.738 -0.015 0.000 1.306 184 Q HN 0.851 nan 8.270 nan 0.000 0.424 185 D N 2.193 122.579 120.400 -0.022 0.000 1.992 185 D HA 0.157 4.796 4.640 -0.001 0.000 0.304 185 D C 0.723 177.008 176.300 -0.025 0.000 1.099 185 D CA 1.257 55.244 54.000 -0.022 0.000 0.846 185 D CB 0.152 40.941 40.800 -0.018 0.000 1.011 185 D HN 0.680 nan 8.370 nan 0.000 0.336 186 G N -1.130 107.653 108.800 -0.029 0.000 3.805 186 G HA2 0.120 4.080 3.960 -0.001 0.000 0.290 186 G HA3 0.120 4.080 3.960 -0.001 0.000 0.290 186 G C 0.538 175.428 174.900 -0.017 0.000 1.077 186 G CA -0.223 44.858 45.100 -0.033 0.000 0.852 186 G HN 0.349 nan 8.290 nan 0.000 0.531 187 N N -0.772 117.921 118.700 -0.012 0.000 2.432 187 N HA 0.074 4.813 4.740 -0.001 0.000 0.174 187 N C 0.708 176.217 175.510 -0.002 0.000 1.037 187 N CA 0.343 53.390 53.050 -0.006 0.000 0.892 187 N CB 0.585 39.069 38.487 -0.006 0.000 1.049 187 N HN 0.186 nan 8.380 nan 0.000 0.442 188 T N -0.792 113.760 114.554 -0.003 0.000 2.932 188 T HA 0.752 5.102 4.350 -0.001 0.000 0.289 188 T C -0.558 174.144 174.700 0.004 0.000 1.039 188 T CA -0.523 61.575 62.100 -0.002 0.000 1.024 188 T CB 1.607 70.470 68.868 -0.008 0.000 1.090 188 T HN 0.247 nan 8.240 nan 0.000 0.496 189 G N 0.605 109.411 108.800 0.010 0.000 2.328 189 G HA2 0.597 4.557 3.960 -0.001 0.000 0.295 189 G HA3 0.597 4.557 3.960 -0.001 0.000 0.295 189 G C -0.877 174.045 174.900 0.036 0.000 1.413 189 G CA -0.145 44.971 45.100 0.026 0.000 0.817 189 G HN 0.957 nan 8.290 nan 0.000 0.546 190 A N -1.332 121.526 122.820 0.063 0.000 2.280 190 A HA 0.824 5.144 4.320 -0.001 0.000 0.268 190 A C 0.410 178.017 177.584 0.038 0.000 1.111 190 A CA 0.419 52.491 52.037 0.058 0.000 0.814 190 A CB 0.704 19.750 19.000 0.077 0.000 1.093 190 A HN 2.148 nan 8.150 nan 0.000 0.498 191 c N -0.919 117.699 118.600 0.030 0.000 3.284 191 c HA 0.379 4.948 4.570 -0.001 0.000 0.348 191 c C -0.935 173.178 174.090 0.038 0.000 1.448 191 c CA -1.139 55.210 56.329 0.034 0.000 1.223 191 c CB 0.700 43.231 42.510 0.034 0.000 1.588 191 c HN 0.941 nan 8.230 nan 0.000 0.451 192 N N 1.058 119.784 118.700 0.043 0.000 2.359 192 N HA 0.307 5.046 4.740 -0.001 0.000 0.261 192 N C 0.944 176.508 175.510 0.090 0.000 1.267 192 N CA 1.615 54.699 53.050 0.056 0.000 0.864 192 N CB 0.504 39.021 38.487 0.049 0.000 1.063 192 N HN 1.375 nan 8.380 nan 0.000 0.474 193 G N 2.135 111.001 108.800 0.110 0.000 2.259 193 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 193 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 193 G C 0.528 175.579 174.900 0.251 0.000 1.001 193 G CA -0.077 45.149 45.100 0.210 0.000 0.627 193 G HN 0.543 nan 8.290 nan 0.000 0.501 194 D N 1.114 121.589 120.400 0.126 0.000 2.305 194 D HA 0.188 4.827 4.640 -0.001 0.000 0.206 194 D C 1.536 177.841 176.300 0.007 0.000 0.974 194 D CA 0.824 54.870 54.000 0.077 0.000 0.871 194 D CB 0.005 40.822 40.800 0.028 0.000 0.947 194 D HN 0.377 nan 8.370 nan 0.000 0.516 195 S N -0.566 115.130 115.700 -0.006 0.000 2.553 195 S HA 0.222 4.691 4.470 -0.001 0.000 0.293 195 S C 1.622 176.152 174.600 -0.116 0.000 1.296 195 S CA 0.932 59.099 58.200 -0.056 0.000 1.046 195 S CB 0.697 63.938 63.200 0.067 0.000 0.810 195 S HN 0.483 nan 8.310 nan 0.000 0.505 196 G N 1.516 110.215 108.800 -0.169 0.000 2.284 196 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.261 196 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.261 196 G C 0.475 175.346 174.900 -0.048 0.000 0.997 196 G CA 0.304 45.320 45.100 -0.141 0.000 0.621 196 G HN 1.142 nan 8.290 nan 0.000 0.534 197 G N 0.532 109.319 108.800 -0.021 0.000 2.563 197 G HA2 0.650 4.609 3.960 -0.001 0.000 0.283 197 G HA3 0.650 4.609 3.960 -0.001 0.000 0.283 197 G C -2.288 172.678 174.900 0.110 0.000 1.309 197 G CA -0.327 44.809 45.100 0.060 0.000 1.022 197 G HN 0.368 nan 8.290 nan 0.000 0.501 198 P HA 0.323 nan 4.420 nan 0.000 0.290 198 P C -1.081 176.347 177.300 0.214 0.000 1.275 198 P CA -0.682 62.542 63.100 0.207 0.000 0.841 198 P CB 2.026 33.909 31.700 0.305 0.000 1.042 199 L N 3.581 124.898 121.223 0.156 0.000 2.283 199 L HA 0.383 4.722 4.340 -0.001 0.000 0.281 199 L C -0.423 176.398 176.870 -0.081 0.000 1.033 199 L CA -0.235 54.554 54.840 -0.086 0.000 0.848 199 L CB -0.362 41.491 42.059 -0.343 0.000 1.226 199 L HN 0.201 nan 8.230 nan 0.000 0.429 200 N N 5.014 123.703 118.700 -0.018 0.000 2.414 200 N HA 0.328 5.068 4.740 -0.001 0.000 0.256 200 N C -1.079 174.421 175.510 -0.018 0.000 1.029 200 N CA -0.302 52.784 53.050 0.061 0.000 0.948 200 N CB 1.176 39.862 38.487 0.331 0.000 1.102 200 N HN 0.512 nan 8.380 nan 0.000 0.496 201 c N 2.288 120.824 118.600 -0.106 0.000 2.614 201 c HA 0.517 5.086 4.570 -0.001 0.000 0.320 201 c C -2.309 171.742 174.090 -0.065 0.000 1.200 201 c CA -1.417 54.830 56.329 -0.137 0.000 1.700 201 c CB 2.074 44.368 42.510 -0.360 0.000 2.275 201 c HN 0.543 nan 8.230 nan 0.000 0.492 202 P HA 0.298 nan 4.420 nan 0.000 0.282 202 P C -0.796 176.541 177.300 0.061 0.000 1.274 202 P CA 0.594 63.712 63.100 0.030 0.000 0.770 202 P CB 0.415 32.138 31.700 0.038 0.000 0.867 203 D N 3.074 123.510 120.400 0.061 0.000 3.449 203 D HA 0.337 4.976 4.640 -0.001 0.000 0.262 203 D C 0.347 176.685 176.300 0.063 0.000 1.343 203 D CA 0.282 54.347 54.000 0.109 0.000 0.787 203 D CB -0.259 40.661 40.800 0.200 0.000 1.412 203 D HN 0.561 nan 8.370 nan 0.000 0.652 207 T N 1.434 115.998 114.554 0.017 0.000 2.794 207 T HA 0.568 4.917 4.350 -0.001 0.000 0.296 207 T C 0.255 174.869 174.700 -0.143 0.000 0.949 207 T CA 0.043 62.146 62.100 0.005 0.000 1.101 207 T CB 0.551 69.512 68.868 0.155 0.000 0.905 207 T HN 0.498 nan 8.240 nan 0.000 0.516 208 R N 1.610 122.012 120.500 -0.162 0.000 2.750 208 R HA 0.564 4.903 4.340 -0.001 0.000 0.281 208 R C -1.139 174.993 176.300 -0.279 0.000 0.972 208 R CA -1.009 54.943 56.100 -0.246 0.000 0.912 208 R CB 1.866 32.086 30.300 -0.133 0.000 1.187 208 R HN 0.341 nan 8.270 nan 0.000 0.464 209 V N 3.246 122.954 119.914 -0.344 0.000 2.387 209 V HA 0.035 4.154 4.120 -0.001 0.000 0.260 209 V C 0.999 177.006 176.094 -0.145 0.000 1.054 209 V CA 0.025 62.179 62.300 -0.243 0.000 0.967 209 V CB 1.077 32.731 31.823 -0.282 0.000 1.036 209 V HN 0.734 nan 8.190 nan 0.000 0.481 210 V N 2.294 122.113 119.914 -0.157 0.000 3.427 210 V HA 0.770 4.889 4.120 -0.001 0.000 0.305 210 V C 0.566 176.636 176.094 -0.039 0.000 1.412 210 V CA 0.588 62.801 62.300 -0.145 0.000 1.086 210 V CB 0.173 31.728 31.823 -0.447 0.000 0.964 210 V HN 0.794 nan 8.190 nan 0.000 0.439 211 G N -0.818 107.997 108.800 0.026 0.000 2.646 211 G HA2 0.593 4.552 3.960 -0.001 0.000 0.291 211 G HA3 0.593 4.552 3.960 -0.001 0.000 0.291 211 G C -1.947 173.105 174.900 0.253 0.000 1.445 211 G CA -0.455 44.745 45.100 0.166 0.000 0.814 211 G HN 0.304 nan 8.290 nan 0.000 0.495 212 V N 0.969 121.021 119.914 0.230 0.000 2.525 212 V HA 0.419 4.538 4.120 -0.001 0.000 0.299 212 V C 0.297 176.257 176.094 -0.224 0.000 1.034 212 V CA -0.722 61.609 62.300 0.052 0.000 0.863 212 V CB 1.738 33.559 31.823 -0.004 0.000 0.999 212 V HN 0.924 nan 8.190 nan 0.000 0.423 213 T N 3.129 117.330 114.554 -0.588 0.000 2.866 213 T HA 0.069 4.418 4.350 -0.001 0.000 0.293 213 T C 0.962 175.416 174.700 -0.410 0.000 1.005 213 T CA 0.812 62.296 62.100 -1.028 0.000 1.162 213 T CB 0.983 69.449 68.868 -0.670 0.000 0.968 213 T HN 0.774 nan 8.240 nan 0.000 0.530 214 S N 2.705 118.184 115.700 -0.368 0.000 3.066 214 S HA 0.383 4.852 4.470 -0.001 0.000 0.235 214 S C -0.642 173.863 174.600 -0.158 0.000 0.995 214 S CA -0.493 57.653 58.200 -0.090 0.000 0.835 214 S CB 0.438 63.632 63.200 -0.011 0.000 0.814 214 S HN 0.871 nan 8.310 nan 0.000 0.594 215 W N 0.930 122.015 121.300 -0.359 0.000 3.137 215 W HA 0.572 5.231 4.660 -0.001 0.000 0.324 215 W C -0.469 175.937 176.519 -0.189 0.000 1.253 215 W CA -0.398 56.730 57.345 -0.362 0.000 1.183 215 W CB 0.648 29.815 29.460 -0.489 0.000 1.424 215 W HN 0.151 nan 8.180 nan 0.000 0.566 216 V N -1.054 118.981 119.914 0.201 0.000 5.417 216 V HA 0.356 4.475 4.120 -0.001 0.000 0.119 216 V C 1.682 177.924 176.094 0.246 0.000 0.870 216 V CA -0.097 62.288 62.300 0.141 0.000 1.384 216 V CB -0.639 31.224 31.823 0.067 0.000 2.364 216 V HN 0.707 nan 8.190 nan 0.000 0.411 217 L N 1.974 123.201 121.223 0.007 0.000 4.652 217 L HA -0.258 4.082 4.340 -0.001 0.000 0.521 217 L C 1.486 178.362 176.870 0.009 0.000 0.899 217 L CA 1.472 56.317 54.840 0.008 0.000 0.938 217 L CB -2.005 40.061 42.059 0.011 0.000 1.704 217 L HN 1.389 nan 8.230 nan 0.000 1.127 218 G N -1.312 107.494 108.800 0.009 0.000 2.165 218 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.226 218 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.226 218 G C 0.095 175.006 174.900 0.018 0.000 1.035 218 G CA 0.055 45.161 45.100 0.011 0.000 0.744 218 G HN 0.897 nan 8.290 nan 0.000 0.501 219 A N -0.518 122.316 122.820 0.023 0.000 2.276 219 A HA 0.672 4.991 4.320 -0.001 0.000 0.316 219 A C 0.773 178.382 177.584 0.042 0.000 1.229 219 A CA 0.006 52.062 52.037 0.031 0.000 0.851 219 A CB 0.789 19.809 19.000 0.034 0.000 1.165 219 A HN 1.006 nan 8.150 nan 0.000 0.513 220 c N 2.352 120.978 118.600 0.044 0.000 2.637 220 c HA 0.339 4.909 4.570 -0.001 0.000 0.418 220 c C 0.521 174.657 174.090 0.077 0.000 1.319 220 c CA -0.059 56.304 56.329 0.057 0.000 1.949 220 c CB -0.953 41.587 42.510 0.049 0.000 2.639 220 c HN 0.674 nan 8.230 nan 0.000 0.594 221 L N 6.653 127.946 121.223 0.116 0.000 2.297 221 L HA 0.261 4.600 4.340 -0.001 0.000 0.277 221 L C -1.301 175.671 176.870 0.169 0.000 1.040 221 L CA -1.144 53.797 54.840 0.168 0.000 0.867 221 L CB 0.958 43.194 42.059 0.295 0.000 1.244 221 L HN 0.547 nan 8.230 nan 0.000 0.433 222 P HA -0.119 nan 4.420 nan 0.000 0.236 222 P C 0.452 177.766 177.300 0.023 0.000 1.172 222 P CA 0.772 63.906 63.100 0.057 0.000 0.759 222 P CB 0.386 32.103 31.700 0.029 0.000 0.843 223 D N -1.484 118.917 120.400 0.002 0.000 2.323 223 D HA -0.012 4.627 4.640 -0.001 0.000 0.209 223 D C 0.235 176.372 176.300 -0.271 0.000 0.973 223 D CA 0.703 54.608 54.000 -0.159 0.000 0.874 223 D CB 0.164 40.812 40.800 -0.252 0.000 0.930 223 D HN 0.236 nan 8.370 nan 0.000 0.521 224 Y N 0.141 120.452 120.300 0.018 0.000 2.496 224 Y HA 0.326 4.875 4.550 -0.001 0.000 0.331 224 Y C -1.876 174.023 175.900 -0.002 0.000 1.140 224 Y CA -2.460 55.652 58.100 0.020 0.000 1.166 224 Y CB 0.953 39.440 38.460 0.046 0.000 1.249 224 Y HN -0.187 nan 8.280 nan 0.000 0.479 225 P HA 0.150 nan 4.420 nan 0.000 0.274 225 P C -1.018 176.269 177.300 -0.022 0.000 1.246 225 P CA -0.439 62.677 63.100 0.026 0.000 0.795 225 P CB 0.752 32.443 31.700 -0.015 0.000 1.006 226 S N 0.078 115.761 115.700 -0.028 0.000 2.457 226 S HA 0.361 4.830 4.470 -0.001 0.000 0.289 226 S C -0.174 174.388 174.600 -0.065 0.000 1.163 226 S CA -0.588 57.602 58.200 -0.017 0.000 1.078 226 S CB 0.463 63.745 63.200 0.137 0.000 0.987 226 S HN 0.127 nan 8.310 nan 0.000 0.482 227 V N 4.842 124.556 119.914 -0.333 0.000 2.370 227 V HA 0.403 4.522 4.120 -0.001 0.000 0.279 227 V C -0.976 174.978 176.094 -0.234 0.000 1.029 227 V CA -0.580 61.426 62.300 -0.489 0.000 0.870 227 V CB 0.138 31.092 31.823 -1.448 0.000 0.984 227 V HN 0.735 nan 8.190 nan 0.000 0.451 228 Y N 1.571 121.746 120.300 -0.209 0.000 2.534 228 Y HA 0.525 5.074 4.550 -0.001 0.000 0.329 228 Y C 0.963 176.893 175.900 0.050 0.000 1.154 228 Y CA -1.150 56.907 58.100 -0.072 0.000 1.192 228 Y CB 1.504 39.936 38.460 -0.047 0.000 1.275 228 Y HN 0.483 nan 8.280 nan 0.000 0.491 229 T N 2.396 117.068 114.554 0.197 0.000 2.771 229 T HA 0.246 4.595 4.350 -0.001 0.000 0.291 229 T C 0.006 174.841 174.700 0.224 0.000 0.954 229 T CA -0.759 61.471 62.100 0.218 0.000 1.045 229 T CB 0.079 68.985 68.868 0.062 0.000 0.917 229 T HN 0.434 nan 8.240 nan 0.000 0.484 230 R N 4.114 124.775 120.500 0.268 0.000 2.357 230 R HA 0.190 4.529 4.340 -0.001 0.000 0.330 230 R C 0.788 177.263 176.300 0.291 0.000 1.102 230 R CA -0.205 56.030 56.100 0.226 0.000 0.974 230 R CB -0.215 30.182 30.300 0.162 0.000 1.002 230 R HN 0.480 nan 8.270 nan 0.000 0.463 231 V N 3.344 123.395 119.914 0.229 0.000 2.287 231 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 231 V C 2.267 178.501 176.094 0.235 0.000 1.053 231 V CA 2.366 64.813 62.300 0.244 0.000 1.027 231 V CB -0.533 31.376 31.823 0.143 0.000 0.646 231 V HN 0.981 nan 8.190 nan 0.000 0.447 232 S N 1.000 116.802 115.700 0.171 0.000 2.462 232 S HA -0.115 4.354 4.470 -0.001 0.000 0.243 232 S C 1.666 176.295 174.600 0.048 0.000 1.003 232 S CA 1.253 59.525 58.200 0.120 0.000 0.970 232 S CB -0.458 62.820 63.200 0.129 0.000 0.762 232 S HN 0.633 nan 8.310 nan 0.000 0.510 233 A N -0.613 122.214 122.820 0.012 0.000 2.345 233 A HA 0.490 4.810 4.320 -0.001 0.000 0.225 233 A C 0.474 177.765 177.584 -0.489 0.000 1.243 233 A CA -0.262 51.627 52.037 -0.246 0.000 0.875 233 A CB -0.227 18.543 19.000 -0.383 0.000 0.929 233 A HN 0.607 nan 8.150 nan 0.000 0.502 234 Y N -1.272 119.079 120.300 0.084 0.000 2.768 234 Y HA 0.299 4.848 4.550 -0.002 0.000 0.249 234 Y C 1.178 177.222 175.900 0.240 0.000 1.146 234 Y CA -0.516 57.692 58.100 0.181 0.000 1.171 234 Y CB 0.062 38.627 38.460 0.174 0.000 1.249 234 Y HN 0.155 nan 8.280 nan 0.000 0.567 235 L N -0.728 120.635 121.223 0.234 0.000 2.131 235 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 235 L C 2.358 179.332 176.870 0.173 0.000 1.092 235 L CA 1.769 56.721 54.840 0.186 0.000 0.759 235 L CB -0.466 41.658 42.059 0.109 0.000 0.903 235 L HN 0.511 nan 8.230 nan 0.000 0.435 236 G N -0.993 107.911 108.800 0.173 0.000 2.396 236 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.214 236 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.214 236 G C 1.256 176.262 174.900 0.176 0.000 1.166 236 G CA 0.215 45.398 45.100 0.139 0.000 0.793 236 G HN 0.420 nan 8.290 nan 0.000 0.533 237 W N 1.414 122.787 121.300 0.121 0.000 2.333 237 W HA -0.075 4.585 4.660 -0.001 0.000 0.316 237 W C 2.361 178.952 176.519 0.120 0.000 1.215 237 W CA 1.636 59.064 57.345 0.138 0.000 1.278 237 W CB -0.251 29.370 29.460 0.268 0.000 1.154 237 W HN 0.160 nan 8.180 nan 0.000 0.486 238 I N 0.532 121.315 120.570 0.355 0.000 2.163 238 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 238 I C 2.585 178.679 176.117 -0.038 0.000 1.085 238 I CA 1.753 63.141 61.300 0.146 0.000 1.347 238 I CB -1.333 36.831 38.000 0.274 0.000 1.044 238 I HN 0.218 nan 8.210 nan 0.000 0.408 239 G N -0.224 108.584 108.800 0.013 0.000 2.471 239 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 239 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 239 G C 1.186 176.043 174.900 -0.072 0.000 1.125 239 G CA 0.698 45.789 45.100 -0.016 0.000 0.775 239 G HN 0.283 nan 8.290 nan 0.000 0.548 240 D N 0.207 120.529 120.400 -0.130 0.000 2.213 240 D HA 0.001 4.640 4.640 -0.001 0.000 0.205 240 D C 1.810 177.959 176.300 -0.251 0.000 0.961 240 D CA 0.500 54.398 54.000 -0.170 0.000 0.853 240 D CB 0.018 40.710 40.800 -0.181 0.000 0.967 240 D HN 0.218 nan 8.370 nan 0.000 0.496 241 N N -0.292 118.164 118.700 -0.406 0.000 2.203 241 N HA 0.083 4.822 4.740 -0.001 0.000 0.207 241 N C 0.058 175.473 175.510 -0.159 0.000 1.130 241 N CA 0.028 52.839 53.050 -0.398 0.000 0.861 241 N CB 1.229 39.206 38.487 -0.849 0.000 1.005 241 N HN -0.091 nan 8.380 nan 0.000 0.507 242 S N 0.000 115.635 115.700 -0.109 0.000 2.498 242 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 242 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 242 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517