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_A 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 0.000 176.079 176.094 -0.024 0.000 1.182 16 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 16 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 17 I N 4.014 124.578 120.570 -0.010 0.000 2.342 17 I HA 0.625 4.795 4.170 0.000 0.000 0.291 17 I C 1.313 177.426 176.117 -0.007 0.000 1.010 17 I CA 1.273 62.569 61.300 -0.005 0.000 1.308 17 I CB 1.434 39.437 38.000 0.005 0.000 1.400 17 I HN 0.995 nan 8.210 nan 0.000 0.488 18 G N 3.846 112.642 108.800 -0.008 0.000 2.159 18 G HA2 -0.196 3.765 3.960 0.000 0.000 0.256 18 G HA3 -0.196 3.765 3.960 0.000 0.000 0.256 18 G C 0.591 175.486 174.900 -0.010 0.000 0.977 18 G CA -0.049 45.047 45.100 -0.007 0.000 0.652 18 G HN 1.008 nan 8.290 nan 0.000 0.531 19 G N -1.301 107.489 108.800 -0.017 0.000 2.570 19 G HA2 0.578 4.538 3.960 0.000 0.000 0.276 19 G HA3 0.578 4.538 3.960 0.000 0.000 0.276 19 G C 0.169 175.063 174.900 -0.011 0.000 1.346 19 G CA 0.965 46.053 45.100 -0.020 0.000 1.034 19 G HN 0.864 nan 8.290 nan 0.000 0.512 20 T N -1.449 113.104 114.554 -0.003 0.000 2.831 20 T HA 0.421 4.771 4.350 0.000 0.000 0.287 20 T C -0.494 174.219 174.700 0.023 0.000 1.070 20 T CA -0.736 61.372 62.100 0.014 0.000 1.010 20 T CB 1.148 70.032 68.868 0.026 0.000 1.264 20 T HN 0.332 nan 8.240 nan 0.000 0.532 21 N N 1.360 120.089 118.700 0.049 0.000 2.497 21 N HA 0.567 5.307 4.740 0.000 0.000 0.271 21 N C -0.224 175.377 175.510 0.153 0.000 1.142 21 N CA -0.090 53.014 53.050 0.089 0.000 0.965 21 N CB 1.161 39.723 38.487 0.126 0.000 1.077 21 N HN 0.752 nan 8.380 nan 0.000 0.462 22 A N 1.555 124.500 122.820 0.208 0.000 2.272 22 A HA 0.586 4.906 4.320 0.000 0.000 0.275 22 A C 0.056 177.856 177.584 0.361 0.000 1.096 22 A CA -0.384 51.822 52.037 0.281 0.000 0.822 22 A CB 0.339 19.550 19.000 0.352 0.000 1.088 22 A HN 0.594 nan 8.150 nan 0.000 0.495 23 S N 1.111 116.871 115.700 0.101 0.000 2.608 23 S HA 0.579 5.049 4.470 0.000 0.000 0.291 23 S C -2.724 171.680 174.600 -0.326 0.000 1.146 23 S CA -1.121 57.002 58.200 -0.129 0.000 1.043 23 S CB 1.030 64.117 63.200 -0.188 0.000 1.037 23 S HN 0.542 nan 8.310 nan 0.000 0.520 24 P HA 0.181 nan 4.420 nan 0.000 0.264 24 P C 0.857 177.967 177.300 -0.315 0.000 1.193 24 P CA 0.857 63.562 63.100 -0.658 0.000 0.763 24 P CB 0.010 31.235 31.700 -0.792 0.000 0.810 25 G N 2.413 111.105 108.800 -0.180 0.000 2.179 25 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 25 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 25 G C 0.942 175.675 174.900 -0.278 0.000 1.010 25 G CA 0.517 45.511 45.100 -0.176 0.000 0.736 25 G HN 0.593 nan 8.290 nan 0.000 0.513 26 E N -1.060 118.920 120.200 -0.365 0.000 2.112 26 E HA 0.142 4.492 4.350 0.000 0.000 0.190 26 E C 0.230 176.215 176.600 -1.026 0.000 0.979 26 E CA 0.402 56.405 56.400 -0.662 0.000 0.814 26 E CB 0.037 29.271 29.700 -0.776 0.000 0.762 26 E HN 0.492 nan 8.360 nan 0.000 0.460 27 F N 0.718 120.376 119.950 -0.486 0.000 2.449 27 F HA 0.298 4.825 4.527 0.000 0.000 0.344 27 F C -1.870 173.338 175.800 -0.987 0.000 1.180 27 F CA -2.240 55.146 58.000 -1.023 0.000 1.209 27 F CB 1.502 40.053 39.000 -0.749 0.000 1.440 27 F HN -0.028 nan 8.300 nan 0.000 0.526 28 P HA -0.187 nan 4.420 nan 0.000 0.220 28 P C 0.938 178.194 177.300 -0.073 0.000 1.144 28 P CA 1.564 64.512 63.100 -0.253 0.000 0.800 28 P CB -0.131 31.521 31.700 -0.079 0.000 0.772 29 W N -0.532 120.846 121.300 0.130 0.000 3.197 29 W HA 0.385 5.045 4.660 0.000 0.000 0.274 29 W C 0.640 177.238 176.519 0.131 0.000 1.297 29 W CA -0.571 56.841 57.345 0.112 0.000 1.662 29 W CB -1.361 28.155 29.460 0.093 0.000 1.106 29 W HN -0.161 nan 8.180 nan 0.000 0.663 30 Q N 2.842 122.573 119.800 -0.114 0.000 2.289 30 Q HA 0.320 4.660 4.340 0.000 0.000 0.273 30 Q C -0.762 175.364 176.000 0.209 0.000 1.029 30 Q CA 0.565 56.401 55.803 0.055 0.000 0.896 30 Q CB 0.433 29.123 28.738 -0.079 0.000 1.182 30 Q HN 0.440 nan 8.270 nan 0.000 0.385 31 L N 2.276 123.659 121.223 0.267 0.000 2.319 31 L HA 0.581 4.921 4.340 0.000 0.000 0.267 31 L C -0.394 176.703 176.870 0.378 0.000 1.011 31 L CA -1.082 53.922 54.840 0.273 0.000 0.818 31 L CB 2.249 44.410 42.059 0.169 0.000 1.316 31 L HN 0.553 nan 8.230 nan 0.000 0.432 32 S N 1.446 117.287 115.700 0.235 0.000 2.438 32 S HA 0.206 4.677 4.470 0.000 0.000 0.316 32 S C -0.627 173.987 174.600 0.023 0.000 1.084 32 S CA -0.559 57.741 58.200 0.167 0.000 1.107 32 S CB 0.775 63.859 63.200 -0.192 0.000 0.981 32 S HN 0.581 nan 8.310 nan 0.000 0.466 33 Q N 4.961 124.729 119.800 -0.054 0.000 2.398 33 Q HA 0.291 4.631 4.340 0.000 0.000 0.251 33 Q C -0.710 175.213 176.000 -0.128 0.000 0.999 33 Q CA -0.421 55.331 55.803 -0.085 0.000 0.874 33 Q CB 0.605 29.296 28.738 -0.079 0.000 1.215 33 Q HN 0.702 nan 8.270 nan 0.000 0.470 34 Q N 2.691 122.475 119.800 -0.027 0.000 2.227 34 Q HA 0.427 4.767 4.340 0.000 0.000 0.245 34 Q C -0.669 175.494 176.000 0.272 0.000 0.926 34 Q CA -0.375 55.489 55.803 0.102 0.000 0.895 34 Q CB 1.852 30.697 28.738 0.179 0.000 1.230 34 Q HN 0.425 nan 8.270 nan 0.000 0.450 35 R N 1.226 121.869 120.500 0.238 0.000 2.494 35 R HA 0.176 4.516 4.340 0.000 0.000 0.305 35 R C -1.142 175.141 176.300 -0.029 0.000 0.959 35 R CA -0.448 55.736 56.100 0.140 0.000 0.864 35 R CB 1.463 31.778 30.300 0.025 0.000 1.159 35 R HN 0.594 nan 8.270 nan 0.000 0.446 36 Q N 2.041 121.582 119.800 -0.432 0.000 2.349 36 Q HA 0.174 4.514 4.340 0.000 0.000 0.254 36 Q C -0.484 175.256 176.000 -0.433 0.000 0.980 36 Q CA -0.082 55.201 55.803 -0.866 0.000 0.924 36 Q CB 0.980 28.713 28.738 -1.675 0.000 1.209 36 Q HN 0.825 nan 8.270 nan 0.000 0.445 37 S N 2.485 118.004 115.700 -0.303 0.000 2.628 37 S HA 0.169 4.639 4.470 0.000 0.000 0.246 37 S C -0.514 173.986 174.600 -0.166 0.000 1.062 37 S CA -0.554 57.539 58.200 -0.179 0.000 1.028 37 S CB 0.198 63.337 63.200 -0.101 0.000 0.985 37 S HN 0.535 nan 8.310 nan 0.000 0.551 38 W N 3.746 125.038 121.300 -0.014 0.000 2.390 38 W HA 0.680 5.340 4.660 0.000 0.000 0.312 38 W C 0.043 176.548 176.519 -0.023 0.000 1.123 38 W CA -0.285 57.048 57.345 -0.020 0.000 1.202 38 W CB 1.276 30.722 29.460 -0.023 0.000 1.251 38 W HN 0.185 nan 8.180 nan 0.000 0.511 39 S N 0.625 116.463 115.700 0.231 0.000 2.541 39 S HA 0.260 4.730 4.470 0.000 0.000 0.271 39 S C -1.122 173.560 174.600 0.135 0.000 1.133 39 S CA -1.074 57.209 58.200 0.138 0.000 0.876 39 S CB 1.044 64.293 63.200 0.083 0.000 1.105 39 S HN 0.587 nan 8.310 nan 0.000 0.470 40 H N 1.135 120.206 119.070 0.002 0.000 3.094 40 H HA 0.303 4.859 4.556 0.000 0.000 0.320 40 H C 0.867 176.213 175.328 0.031 0.000 1.000 40 H CA 1.365 57.404 56.048 -0.014 0.000 1.413 40 H CB 0.758 30.475 29.762 -0.076 0.000 1.405 40 H HN 0.642 nan 8.280 nan 0.000 0.586 41 S N 2.659 118.110 115.700 -0.416 0.000 2.979 41 S HA 0.241 4.711 4.470 0.000 0.000 0.243 41 S C -0.073 174.320 174.600 -0.345 0.000 1.036 41 S CA 0.494 58.555 58.200 -0.233 0.000 0.846 41 S CB 0.363 63.488 63.200 -0.125 0.000 0.806 41 S HN 0.677 nan 8.310 nan 0.000 0.568 42 c N 0.189 118.501 118.600 -0.479 0.000 3.259 42 c HA 0.843 5.413 4.570 0.000 0.000 0.328 42 c C 0.848 174.826 174.090 -0.188 0.000 1.425 42 c CA -0.705 55.473 56.329 -0.253 0.000 1.465 42 c CB 1.016 43.422 42.510 -0.173 0.000 1.890 42 c HN 0.627 nan 8.230 nan 0.000 0.450 43 G N -0.204 108.622 108.800 0.043 0.000 2.531 43 G HA2 0.825 4.786 3.960 0.000 0.000 0.313 43 G HA3 0.825 4.786 3.960 0.000 0.000 0.313 43 G C -0.854 174.093 174.900 0.078 0.000 1.238 43 G CA 0.351 45.551 45.100 0.167 0.000 0.994 43 G HN 1.507 nan 8.290 nan 0.000 0.493 44 A N -1.255 121.641 122.820 0.127 0.000 2.515 44 A HA 0.765 5.085 4.320 0.000 0.000 0.292 44 A C -0.714 176.971 177.584 0.168 0.000 1.065 44 A CA -0.450 51.648 52.037 0.101 0.000 0.641 44 A CB 0.883 19.921 19.000 0.063 0.000 1.306 44 A HN 1.275 nan 8.150 nan 0.000 0.441 45 S N -0.348 115.452 115.700 0.166 0.000 2.526 45 S HA 0.633 5.103 4.470 0.000 0.000 0.293 45 S C -1.084 173.626 174.600 0.184 0.000 1.092 45 S CA -0.510 57.841 58.200 0.252 0.000 0.980 45 S CB 1.541 64.895 63.200 0.257 0.000 1.048 45 S HN 0.919 nan 8.310 nan 0.000 0.483 46 L N 3.122 124.481 121.223 0.227 0.000 2.313 46 L HA 0.385 4.725 4.340 0.000 0.000 0.282 46 L C 0.539 177.483 176.870 0.123 0.000 1.092 46 L CA 0.216 55.152 54.840 0.159 0.000 0.831 46 L CB 0.066 42.228 42.059 0.173 0.000 1.159 46 L HN 0.797 nan 8.230 nan 0.000 0.442 47 L N 2.487 123.755 121.223 0.076 0.000 2.168 47 L HA 0.153 4.493 4.340 0.000 0.000 0.203 47 L C 0.864 177.763 176.870 0.048 0.000 1.078 47 L CA 0.766 55.634 54.840 0.048 0.000 0.780 47 L CB -0.145 41.935 42.059 0.036 0.000 0.939 47 L HN 0.843 nan 8.230 nan 0.000 0.451 48 S N -2.768 112.964 115.700 0.053 0.000 2.843 48 S HA 0.139 4.609 4.470 0.000 0.000 0.301 48 S C 0.714 175.346 174.600 0.054 0.000 1.206 48 S CA 0.031 58.261 58.200 0.050 0.000 0.875 48 S CB 0.988 64.211 63.200 0.039 0.000 1.248 48 S HN 0.079 nan 8.310 nan 0.000 0.555 49 S N 0.307 116.034 115.700 0.046 0.000 2.447 49 S HA -0.015 4.455 4.470 0.000 0.000 0.233 49 S C 1.298 175.924 174.600 0.043 0.000 1.006 49 S CA 1.441 59.667 58.200 0.043 0.000 0.957 49 S CB -1.113 62.108 63.200 0.035 0.000 0.773 49 S HN 1.346 nan 8.310 nan 0.000 0.507 50 T N -2.618 111.963 114.554 0.046 0.000 3.170 50 T HA 0.484 4.834 4.350 0.000 0.000 0.288 50 T C 0.070 174.806 174.700 0.060 0.000 0.992 50 T CA -0.456 61.676 62.100 0.053 0.000 0.909 50 T CB 0.355 69.258 68.868 0.058 0.000 1.133 50 T HN 0.142 nan 8.240 nan 0.000 0.530 51 S N 0.665 116.393 115.700 0.046 0.000 2.536 51 S HA 0.854 5.324 4.470 0.000 0.000 0.287 51 S C -1.074 173.541 174.600 0.024 0.000 1.101 51 S CA -0.582 57.632 58.200 0.023 0.000 0.950 51 S CB 1.705 64.918 63.200 0.023 0.000 1.056 51 S HN 0.757 nan 8.310 nan 0.000 0.481 52 A N 2.191 125.012 122.820 0.000 0.000 2.449 52 A HA 0.805 5.125 4.320 0.000 0.000 0.302 52 A C -1.578 176.015 177.584 0.015 0.000 1.048 52 A CA -0.597 51.456 52.037 0.027 0.000 0.708 52 A CB 1.207 20.227 19.000 0.034 0.000 1.274 52 A HN 0.689 nan 8.150 nan 0.000 0.410 53 L N 1.778 123.029 121.223 0.046 0.000 2.282 53 L HA 0.810 5.150 4.340 0.000 0.000 0.288 53 L C 0.172 177.063 176.870 0.035 0.000 1.033 53 L CA 0.529 55.402 54.840 0.055 0.000 0.807 53 L CB 1.404 43.506 42.059 0.072 0.000 1.209 53 L HN 0.851 nan 8.230 nan 0.000 0.423 54 S N 3.327 119.030 115.700 0.005 0.000 2.880 54 S HA 0.929 5.399 4.470 0.000 0.000 0.308 54 S C -1.158 173.381 174.600 -0.103 0.000 1.195 54 S CA -0.158 58.011 58.200 -0.052 0.000 0.866 54 S CB 1.103 64.251 63.200 -0.087 0.000 1.254 54 S HN 0.996 nan 8.310 nan 0.000 0.571 55 A N 0.881 123.586 122.820 -0.191 0.000 2.312 55 A HA 0.661 4.981 4.320 0.000 0.000 0.328 55 A C 0.962 178.347 177.584 -0.331 0.000 1.158 55 A CA -0.246 51.644 52.037 -0.245 0.000 0.821 55 A CB 0.855 19.646 19.000 -0.348 0.000 1.170 55 A HN 0.732 nan 8.150 nan 0.000 0.490 56 S N 0.257 115.749 115.700 -0.346 0.000 2.382 56 S HA -0.147 4.323 4.470 0.000 0.000 0.228 56 S C 1.768 176.073 174.600 -0.491 0.000 1.027 56 S CA 1.593 59.459 58.200 -0.558 0.000 0.991 56 S CB -0.497 62.029 63.200 -1.123 0.000 0.823 56 S HN 0.935 nan 8.310 nan 0.000 0.469 57 H N -1.058 117.846 119.070 -0.275 0.000 2.545 57 H HA 0.074 4.630 4.556 0.000 0.000 0.282 57 H C 1.808 177.109 175.328 -0.045 0.000 1.020 57 H CA 1.061 57.101 56.048 -0.014 0.000 1.243 57 H CB -0.747 29.168 29.762 0.254 0.000 1.377 57 H HN 0.386 nan 8.280 nan 0.000 0.581 58 c N 1.457 119.791 118.600 -0.444 0.000 2.467 58 c HA 0.117 4.687 4.570 0.000 0.000 0.279 58 c C 1.487 175.431 174.090 -0.243 0.000 1.347 58 c CA 0.305 56.431 56.329 -0.338 0.000 1.748 58 c CB -0.257 42.019 42.510 -0.390 0.000 1.977 58 c HN 0.511 nan 8.230 nan 0.000 0.501 59 V N -0.391 119.319 119.914 -0.341 0.000 2.630 59 V HA 0.557 4.678 4.120 0.000 0.000 0.305 59 V C -0.327 175.555 176.094 -0.353 0.000 1.046 59 V CA -0.875 61.135 62.300 -0.482 0.000 0.934 59 V CB 0.918 32.122 31.823 -1.031 0.000 1.003 59 V HN 0.244 nan 8.190 nan 0.000 0.451 60 L N 4.571 125.882 121.223 0.146 0.000 2.485 60 L HA 0.247 4.587 4.340 0.000 0.000 0.275 60 L C -0.915 176.073 176.870 0.198 0.000 1.207 60 L CA -1.179 53.747 54.840 0.143 0.000 0.855 60 L CB 0.567 42.669 42.059 0.073 0.000 1.114 60 L HN 0.530 nan 8.230 nan 0.000 0.485 61 P HA -0.140 nan 4.420 nan 0.000 0.222 61 P C 0.573 177.981 177.300 0.181 0.000 1.147 61 P CA 1.194 64.428 63.100 0.224 0.000 0.790 61 P CB -0.029 31.719 31.700 0.080 0.000 0.780 62 N N 0.275 119.056 118.700 0.135 0.000 2.396 62 N HA -0.096 4.644 4.740 0.000 0.000 0.180 62 N C 0.834 176.460 175.510 0.193 0.000 1.028 62 N CA 0.683 53.820 53.050 0.145 0.000 0.893 62 N CB -1.255 37.285 38.487 0.089 0.000 0.967 62 N HN 0.344 nan 8.380 nan 0.000 0.440 63 N N -0.038 118.742 118.700 0.134 0.000 2.295 63 N HA 0.290 5.031 4.740 0.000 0.000 0.221 63 N C -0.721 174.909 175.510 0.200 0.000 1.129 63 N CA -0.119 52.945 53.050 0.024 0.000 0.836 63 N CB 0.372 38.820 38.487 -0.064 0.000 1.040 63 N HN 0.142 nan 8.380 nan 0.000 0.494 64 I N 0.409 121.221 120.570 0.404 0.000 2.686 64 I HA 0.452 4.622 4.170 0.000 0.000 0.295 64 I C -0.544 175.749 176.117 0.292 0.000 1.114 64 I CA -0.927 60.610 61.300 0.395 0.000 1.038 64 I CB 2.084 40.211 38.000 0.212 0.000 1.238 64 I HN 0.015 nan 8.210 nan 0.000 0.420 65 R N 3.669 124.239 120.500 0.117 0.000 2.716 65 R HA 0.883 5.223 4.340 0.000 0.000 0.271 65 R C -1.871 174.367 176.300 -0.103 0.000 1.028 65 R CA -0.944 55.090 56.100 -0.110 0.000 0.883 65 R CB 1.812 31.831 30.300 -0.469 0.000 1.250 65 R HN 0.383 nan 8.270 nan 0.000 0.465 66 V N -1.084 118.770 119.914 -0.099 0.000 3.001 66 V HA 0.720 4.841 4.120 0.000 0.000 0.314 66 V C -0.331 175.713 176.094 -0.084 0.000 1.099 66 V CA -1.030 61.232 62.300 -0.063 0.000 0.989 66 V CB 1.977 33.796 31.823 -0.006 0.000 1.040 66 V HN 0.744 nan 8.190 nan 0.000 0.434 67 I N 2.404 122.938 120.570 -0.060 0.000 2.418 67 I HA 0.758 4.928 4.170 0.000 0.000 0.287 67 I C 0.233 176.356 176.117 0.010 0.000 1.008 67 I CA -0.687 60.577 61.300 -0.060 0.000 1.104 67 I CB 1.793 39.727 38.000 -0.111 0.000 1.264 67 I HN 0.960 nan 8.210 nan 0.000 0.438 68 A N 3.846 126.681 122.820 0.024 0.000 2.325 68 A HA 0.734 5.055 4.320 0.000 0.000 0.333 68 A C 0.801 178.427 177.584 0.070 0.000 1.155 68 A CA 0.131 52.208 52.037 0.066 0.000 0.814 68 A CB 1.121 20.157 19.000 0.061 0.000 1.206 68 A HN 1.173 nan 8.150 nan 0.000 0.482 69 G N -0.223 108.638 108.800 0.102 0.000 2.147 69 G HA2 -0.108 3.852 3.960 0.000 0.000 0.244 69 G HA3 -0.108 3.852 3.960 0.000 0.000 0.244 69 G C -0.097 174.889 174.900 0.143 0.000 1.005 69 G CA 0.481 45.640 45.100 0.099 0.000 0.713 69 G HN 1.348 nan 8.290 nan 0.000 0.515 70 L N -1.144 120.195 121.223 0.194 0.000 2.350 70 L HA 0.789 5.129 4.340 0.000 0.000 0.275 70 L C 0.896 178.062 176.870 0.494 0.000 1.099 70 L CA -0.128 54.850 54.840 0.231 0.000 0.808 70 L CB 0.954 43.039 42.059 0.043 0.000 1.149 70 L HN 0.215 nan 8.230 nan 0.000 0.442 71 W N 2.240 123.691 121.300 0.251 0.000 3.792 71 W HA 0.300 4.960 4.660 0.000 0.000 0.217 71 W C -0.109 176.627 176.519 0.361 0.000 1.098 71 W CA 0.093 57.622 57.345 0.306 0.000 1.657 71 W CB 0.305 29.847 29.460 0.138 0.000 0.773 71 W HN 0.466 nan 8.180 nan 0.000 0.836 72 Q N 1.710 121.569 119.800 0.098 0.000 2.333 72 Q HA 0.143 4.483 4.340 0.000 0.000 0.268 72 Q C 0.966 176.902 176.000 -0.107 0.000 1.007 72 Q CA -0.278 55.430 55.803 -0.159 0.000 0.810 72 Q CB 1.930 30.579 28.738 -0.148 0.000 1.264 72 Q HN 0.184 nan 8.270 nan 0.000 0.452 73 Q N 0.593 120.258 119.800 -0.226 0.000 2.135 73 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 73 Q C 1.550 177.445 176.000 -0.175 0.000 0.981 73 Q CA 1.848 57.454 55.803 -0.328 0.000 0.856 73 Q CB 0.128 28.618 28.738 -0.413 0.000 0.902 73 Q HN 0.729 nan 8.270 nan 0.000 0.425 74 S N -0.170 115.460 115.700 -0.117 0.000 2.555 74 S HA -0.066 4.404 4.470 0.000 0.000 0.230 74 S C 0.171 174.748 174.600 -0.037 0.000 0.978 74 S CA 0.524 58.683 58.200 -0.068 0.000 0.934 74 S CB 0.162 63.331 63.200 -0.052 0.000 0.766 74 S HN 0.186 nan 8.310 nan 0.000 0.533 75 D N 1.834 122.218 120.400 -0.025 0.000 2.440 75 D HA 0.394 5.034 4.640 0.000 0.000 0.252 75 D C 0.068 176.376 176.300 0.014 0.000 1.180 75 D CA -0.284 53.723 54.000 0.013 0.000 0.894 75 D CB 1.501 42.338 40.800 0.061 0.000 1.111 75 D HN 0.287 nan 8.370 nan 0.000 0.544 79 G N 2.969 111.778 108.800 0.016 0.000 2.198 79 G HA2 -0.196 3.765 3.960 0.000 0.000 0.257 79 G HA3 -0.196 3.765 3.960 0.000 0.000 0.257 79 G C 0.190 175.101 174.900 0.019 0.000 1.042 79 G CA 0.578 45.687 45.100 0.015 0.000 0.791 79 G HN 1.033 nan 8.290 nan 0.000 0.502 80 T N -0.584 113.978 114.554 0.012 0.000 2.937 80 T HA 0.708 5.059 4.350 0.000 0.000 0.283 80 T C -0.052 174.647 174.700 -0.003 0.000 1.012 80 T CA -0.285 61.822 62.100 0.011 0.000 0.997 80 T CB 1.273 70.141 68.868 0.000 0.000 1.136 80 T HN 0.316 nan 8.240 nan 0.000 0.551 81 Q N 0.932 120.728 119.800 -0.006 0.000 2.305 81 Q HA 0.459 4.799 4.340 0.000 0.000 0.271 81 Q C -1.388 174.591 176.000 -0.035 0.000 1.046 81 Q CA -0.668 55.126 55.803 -0.015 0.000 0.798 81 Q CB 2.357 31.096 28.738 0.002 0.000 1.286 81 Q HN 0.528 nan 8.270 nan 0.000 0.435 82 T N 1.128 115.646 114.554 -0.060 0.000 2.829 82 T HA 0.762 5.112 4.350 0.000 0.000 0.280 82 T C -1.010 173.639 174.700 -0.086 0.000 0.999 82 T CA -0.598 61.442 62.100 -0.100 0.000 0.983 82 T CB 1.434 70.206 68.868 -0.161 0.000 0.968 82 T HN 0.601 nan 8.240 nan 0.000 0.446 83 A N 3.528 126.296 122.820 -0.085 0.000 2.374 83 A HA 0.721 5.041 4.320 0.000 0.000 0.305 83 A C -0.248 177.293 177.584 -0.072 0.000 1.053 83 A CA -0.961 51.043 52.037 -0.056 0.000 0.726 83 A CB 0.892 19.882 19.000 -0.017 0.000 1.229 83 A HN 0.701 nan 8.150 nan 0.000 0.431 84 N N 0.271 118.937 118.700 -0.057 0.000 2.424 84 N HA 0.388 5.128 4.740 0.000 0.000 0.257 84 N C -0.396 175.130 175.510 0.026 0.000 1.250 84 N CA -0.200 52.830 53.050 -0.034 0.000 0.946 84 N CB 1.227 39.718 38.487 0.008 0.000 1.175 84 N HN 0.337 nan 8.380 nan 0.000 0.477 85 V N 1.120 121.077 119.914 0.072 0.000 2.407 85 V HA 0.034 4.154 4.120 0.000 0.000 0.278 85 V C 1.231 177.393 176.094 0.113 0.000 1.037 85 V CA -0.377 61.987 62.300 0.105 0.000 0.900 85 V CB 1.405 33.316 31.823 0.147 0.000 0.983 85 V HN 0.676 nan 8.190 nan 0.000 0.459 86 D N 3.115 123.578 120.400 0.104 0.000 2.103 86 D HA -0.026 4.614 4.640 0.000 0.000 0.199 86 D C 0.851 177.185 176.300 0.058 0.000 0.978 86 D CA 1.540 55.584 54.000 0.073 0.000 0.829 86 D CB 0.407 41.243 40.800 0.061 0.000 0.981 86 D HN 0.752 nan 8.370 nan 0.000 0.464 87 S N -2.521 113.242 115.700 0.104 0.000 2.655 87 S HA 0.514 4.984 4.470 0.000 0.000 0.266 87 S C -1.477 173.253 174.600 0.217 0.000 1.149 87 S CA -0.950 57.257 58.200 0.012 0.000 0.818 87 S CB 1.031 64.192 63.200 -0.065 0.000 1.130 87 S HN 0.303 nan 8.310 nan 0.000 0.476 88 Y N -1.754 118.683 120.300 0.229 0.000 2.625 88 Y HA 0.866 5.417 4.550 0.000 0.000 0.338 88 Y C -1.017 175.007 175.900 0.207 0.000 1.123 88 Y CA -1.078 57.129 58.100 0.177 0.000 1.046 88 Y CB 1.134 39.629 38.460 0.058 0.000 1.299 88 Y HN 0.669 nan 8.280 nan 0.000 0.464 89 T N 3.753 118.562 114.554 0.425 0.000 2.815 89 T HA 0.501 4.851 4.350 0.000 0.000 0.289 89 T C -0.455 174.505 174.700 0.433 0.000 1.000 89 T CA -0.594 61.732 62.100 0.377 0.000 0.958 89 T CB 0.560 69.598 68.868 0.283 0.000 0.944 89 T HN 0.604 nan 8.240 nan 0.000 0.442 90 M N 2.078 121.920 119.600 0.403 0.000 2.314 90 M HA 0.329 4.809 4.480 0.000 0.000 0.342 90 M C 0.322 176.853 176.300 0.385 0.000 1.171 90 M CA -0.761 54.711 55.300 0.286 0.000 1.098 90 M CB 0.829 33.536 32.600 0.180 0.000 1.559 90 M HN 0.678 nan 8.290 nan 0.000 0.459 91 H N 1.228 120.378 119.070 0.132 0.000 2.964 91 H HA -0.032 4.524 4.556 0.000 0.000 0.328 91 H C 0.411 175.865 175.328 0.210 0.000 1.030 91 H CA 0.434 56.510 56.048 0.046 0.000 1.445 91 H CB 0.809 30.324 29.762 -0.411 0.000 1.449 91 H HN 0.606 nan 8.280 nan 0.000 0.581 92 E N 2.534 122.815 120.200 0.135 0.000 2.204 92 E HA -0.143 4.207 4.350 0.000 0.000 0.195 92 E C 0.631 177.413 176.600 0.303 0.000 0.990 92 E CA 1.001 57.532 56.400 0.219 0.000 0.821 92 E CB 0.072 29.866 29.700 0.155 0.000 0.750 92 E HN 0.554 nan 8.360 nan 0.000 0.477 93 N N 0.215 119.239 118.700 0.540 0.000 2.276 93 N HA -0.021 4.719 4.740 0.000 0.000 0.212 93 N C -0.727 174.958 175.510 0.292 0.000 1.127 93 N CA -0.170 53.112 53.050 0.387 0.000 0.834 93 N CB -0.054 38.663 38.487 0.382 0.000 1.014 93 N HN 0.184 nan 8.380 nan 0.000 0.491 94 Y N 1.522 121.936 120.300 0.191 0.000 2.729 94 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 94 Y C 1.490 177.400 175.900 0.017 0.000 1.208 94 Y CA 0.797 58.938 58.100 0.070 0.000 1.521 94 Y CB -0.168 38.346 38.460 0.091 0.000 1.233 94 Y HN 0.363 nan 8.280 nan 0.000 0.539 95 G N 3.379 111.910 108.800 -0.449 0.000 2.199 95 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 95 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 95 G C 0.248 174.972 174.900 -0.293 0.000 0.982 95 G CA -0.019 44.752 45.100 -0.548 0.000 0.632 95 G HN 1.418 nan 8.290 nan 0.000 0.529 96 A N 0.033 122.757 122.820 -0.159 0.000 2.451 96 A HA 0.718 5.038 4.320 0.000 0.000 0.266 96 A C 1.749 179.234 177.584 -0.164 0.000 1.119 96 A CA 1.992 53.967 52.037 -0.103 0.000 0.786 96 A CB 0.019 19.022 19.000 0.005 0.000 1.061 96 A HN 2.421 nan 8.150 nan 0.000 0.503 97 G N 2.018 110.718 108.800 -0.167 0.000 3.405 97 G HA2 -0.157 3.803 3.960 0.000 0.000 0.246 97 G HA3 -0.157 3.803 3.960 0.000 0.000 0.246 97 G C 0.354 175.115 174.900 -0.231 0.000 1.852 97 G CA 0.041 45.022 45.100 -0.199 0.000 1.510 97 G HN 1.409 nan 8.290 nan 0.000 0.570 98 S N 1.118 116.810 115.700 -0.013 0.000 2.475 98 S HA 0.556 5.026 4.470 0.000 0.000 0.281 98 S C -0.277 174.464 174.600 0.235 0.000 1.198 98 S CA 0.121 58.276 58.200 -0.076 0.000 1.063 98 S CB 0.701 63.641 63.200 -0.434 0.000 0.972 98 S HN 1.082 nan 8.310 nan 0.000 0.486 99 Y N 0.758 120.941 120.300 -0.195 0.000 2.988 99 Y HA -0.242 4.308 4.550 0.000 0.000 0.193 99 Y C 0.986 176.982 175.900 0.159 0.000 1.388 99 Y CA 0.214 58.308 58.100 -0.010 0.000 0.904 99 Y CB -2.619 35.914 38.460 0.122 0.000 1.297 99 Y HN 0.716 nan 8.280 nan 0.000 0.432 100 S N 1.004 116.722 115.700 0.031 0.000 2.549 100 S HA 0.307 4.777 4.470 0.000 0.000 0.279 100 S C 0.748 175.466 174.600 0.196 0.000 1.321 100 S CA -0.255 57.955 58.200 0.016 0.000 1.054 100 S CB 0.888 63.886 63.200 -0.336 0.000 0.899 100 S HN 0.563 nan 8.310 nan 0.000 0.497 101 N N 0.497 119.367 118.700 0.283 0.000 2.725 101 N HA -0.168 4.572 4.740 0.000 0.000 0.251 101 N C -0.973 174.503 175.510 -0.056 0.000 1.031 101 N CA 0.975 53.967 53.050 -0.097 0.000 0.720 101 N CB -1.354 36.840 38.487 -0.488 0.000 0.930 101 N HN 0.862 nan 8.380 nan 0.000 0.543 102 D N 1.139 121.615 120.400 0.126 0.000 2.600 102 D HA 0.401 5.041 4.640 0.000 0.000 0.226 102 D C 0.075 176.294 176.300 -0.136 0.000 1.119 102 D CA 0.134 54.215 54.000 0.135 0.000 1.051 102 D CB -0.270 40.762 40.800 0.387 0.000 1.106 102 D HN 0.500 nan 8.370 nan 0.000 0.491 103 I N 0.727 121.116 120.570 -0.301 0.000 2.913 103 I HA 0.702 4.872 4.170 0.000 0.000 0.302 103 I C -1.667 174.326 176.117 -0.205 0.000 1.246 103 I CA -0.623 60.479 61.300 -0.331 0.000 1.010 103 I CB 1.819 39.441 38.000 -0.629 0.000 1.259 103 I HN 0.236 nan 8.210 nan 0.000 0.434 104 A N 6.486 129.316 122.820 0.017 0.000 2.612 104 A HA 0.756 5.077 4.320 0.000 0.000 0.293 104 A C -1.971 175.753 177.584 0.234 0.000 1.075 104 A CA -0.506 51.663 52.037 0.220 0.000 0.680 104 A CB 1.541 20.544 19.000 0.004 0.000 1.279 104 A HN 0.419 nan 8.150 nan 0.000 0.411 105 I N 1.202 121.887 120.570 0.192 0.000 2.474 105 I HA 0.423 4.594 4.170 0.000 0.000 0.294 105 I C -0.641 175.358 176.117 -0.196 0.000 1.005 105 I CA -0.412 60.857 61.300 -0.052 0.000 1.113 105 I CB 1.316 39.191 38.000 -0.209 0.000 1.289 105 I HN 0.543 nan 8.210 nan 0.000 0.436 106 L N 5.508 126.619 121.223 -0.187 0.000 2.295 106 L HA 0.388 4.728 4.340 0.000 0.000 0.285 106 L C -0.176 176.556 176.870 -0.230 0.000 1.035 106 L CA -0.628 54.150 54.840 -0.104 0.000 0.806 106 L CB 0.871 42.926 42.059 -0.007 0.000 1.214 106 L HN 0.431 nan 8.230 nan 0.000 0.426 107 H N 5.066 124.192 119.070 0.094 0.000 2.641 107 H HA 0.334 4.890 4.556 0.000 0.000 0.295 107 H C -0.190 175.166 175.328 0.045 0.000 1.070 107 H CA -0.581 55.497 56.048 0.050 0.000 1.257 107 H CB 1.070 30.848 29.762 0.026 0.000 1.393 107 H HN 0.408 nan 8.280 nan 0.000 0.464 108 L N 1.554 122.849 121.223 0.121 0.000 2.461 108 L HA 0.064 4.404 4.340 0.000 0.000 0.272 108 L C 1.487 178.399 176.870 0.072 0.000 1.197 108 L CA -0.220 54.668 54.840 0.079 0.000 0.836 108 L CB 0.527 42.617 42.059 0.052 0.000 1.105 108 L HN 0.610 nan 8.230 nan 0.000 0.477 109 A N 1.686 124.536 122.820 0.051 0.000 2.169 109 A HA 0.083 4.404 4.320 0.000 0.000 0.212 109 A C 0.887 178.485 177.584 0.024 0.000 1.153 109 A CA 1.057 53.117 52.037 0.037 0.000 0.756 109 A CB -0.267 18.753 19.000 0.033 0.000 0.813 109 A HN 0.833 nan 8.150 nan 0.000 0.471 110 T N -4.603 109.964 114.554 0.022 0.000 2.843 110 T HA 0.573 4.923 4.350 0.000 0.000 0.302 110 T C -0.460 174.252 174.700 0.020 0.000 1.232 110 T CA -0.390 61.719 62.100 0.015 0.000 1.009 110 T CB 1.381 70.253 68.868 0.006 0.000 1.254 110 T HN -0.095 nan 8.240 nan 0.000 0.504 111 S N 0.362 116.073 115.700 0.018 0.000 2.586 111 S HA 0.625 5.095 4.470 0.000 0.000 0.274 111 S C -0.191 174.420 174.600 0.019 0.000 1.281 111 S CA -0.780 57.432 58.200 0.021 0.000 1.035 111 S CB -0.088 63.124 63.200 0.020 0.000 0.962 111 S HN 0.554 nan 8.310 nan 0.000 0.512 112 I N 2.206 122.791 120.570 0.025 0.000 2.377 112 I HA 0.242 4.412 4.170 0.000 0.000 0.293 112 I C 0.294 176.429 176.117 0.029 0.000 0.987 112 I CA -0.374 60.941 61.300 0.025 0.000 1.185 112 I CB 1.872 39.892 38.000 0.033 0.000 1.341 112 I HN 0.439 nan 8.210 nan 0.000 0.455 113 S N 6.729 122.444 115.700 0.025 0.000 2.474 113 S HA 0.367 4.837 4.470 0.000 0.000 0.276 113 S C 0.017 174.637 174.600 0.033 0.000 1.227 113 S CA -0.651 57.565 58.200 0.025 0.000 1.050 113 S CB 0.146 63.358 63.200 0.019 0.000 0.939 113 S HN 0.394 nan 8.310 nan 0.000 0.490 114 L N 6.110 127.356 121.223 0.038 0.000 2.505 114 L HA 0.240 4.580 4.340 0.000 0.000 0.279 114 L C 1.574 178.467 176.870 0.039 0.000 1.211 114 L CA -0.670 54.199 54.840 0.048 0.000 1.059 114 L CB -0.921 41.170 42.059 0.055 0.000 1.340 114 L HN 0.824 nan 8.230 nan 0.000 0.447 115 G N 1.660 110.480 108.800 0.035 0.000 2.597 115 G HA2 0.160 4.120 3.960 0.000 0.000 0.194 115 G HA3 0.160 4.120 3.960 0.000 0.000 0.194 115 G C 1.019 175.931 174.900 0.021 0.000 1.625 115 G CA 0.409 45.523 45.100 0.024 0.000 1.050 115 G HN 0.597 nan 8.290 nan 0.000 0.531 116 G N -0.692 108.114 108.800 0.009 0.000 2.570 116 G HA2 -0.052 3.908 3.960 0.000 0.000 0.209 116 G HA3 -0.052 3.908 3.960 0.000 0.000 0.209 116 G C 1.373 176.270 174.900 -0.006 0.000 1.168 116 G CA 0.345 45.444 45.100 -0.001 0.000 0.831 116 G HN 0.408 nan 8.290 nan 0.000 0.564 117 N N 0.529 119.222 118.700 -0.011 0.000 2.461 117 N HA 0.165 4.905 4.740 0.000 0.000 0.188 117 N C -0.097 175.414 175.510 0.002 0.000 1.134 117 N CA 0.203 53.239 53.050 -0.024 0.000 0.878 117 N CB 0.374 38.846 38.487 -0.025 0.000 0.972 117 N HN 0.272 nan 8.380 nan 0.000 0.456 118 I N 1.180 121.768 120.570 0.030 0.000 2.411 118 I HA 0.252 4.422 4.170 0.000 0.000 0.284 118 I C -0.608 175.564 176.117 0.092 0.000 1.012 118 I CA -0.638 60.699 61.300 0.063 0.000 1.119 118 I CB 1.258 39.294 38.000 0.061 0.000 1.261 118 I HN -0.261 nan 8.210 nan 0.000 0.448 119 Q N 4.114 124.005 119.800 0.151 0.000 2.421 119 Q HA 0.649 4.989 4.340 0.000 0.000 0.280 119 Q C -0.673 175.491 176.000 0.272 0.000 1.085 119 Q CA -0.867 55.055 55.803 0.197 0.000 0.807 119 Q CB 2.771 31.649 28.738 0.233 0.000 1.405 119 Q HN 0.712 nan 8.270 nan 0.000 0.419 120 A N 0.842 123.777 122.820 0.191 0.000 2.371 120 A HA 0.652 4.972 4.320 0.000 0.000 0.257 120 A C 0.069 177.720 177.584 0.112 0.000 1.089 120 A CA 0.164 52.293 52.037 0.154 0.000 0.794 120 A CB 0.238 19.286 19.000 0.080 0.000 1.029 120 A HN 0.737 nan 8.150 nan 0.000 0.488 121 A N 1.127 123.950 122.820 0.006 0.000 2.386 121 A HA 0.511 4.831 4.320 0.000 0.000 0.248 121 A C -0.093 177.319 177.584 -0.288 0.000 1.082 121 A CA -0.180 51.644 52.037 -0.355 0.000 0.789 121 A CB 0.173 18.935 19.000 -0.395 0.000 1.025 121 A HN 1.089 nan 8.150 nan 0.000 0.490 122 V N 3.816 123.478 119.914 -0.420 0.000 2.357 122 V HA 0.268 4.388 4.120 0.000 0.000 0.284 122 V C 0.176 176.140 176.094 -0.217 0.000 1.018 122 V CA -0.199 61.960 62.300 -0.235 0.000 0.841 122 V CB 0.773 32.479 31.823 -0.196 0.000 0.991 122 V HN 0.734 nan 8.190 nan 0.000 0.437 123 L N 6.869 128.021 121.223 -0.119 0.000 2.454 123 L HA 0.518 4.858 4.340 0.000 0.000 0.256 123 L C -1.929 174.926 176.870 -0.025 0.000 1.136 123 L CA -1.828 52.971 54.840 -0.069 0.000 0.804 123 L CB 0.722 42.773 42.059 -0.013 0.000 1.181 123 L HN 0.384 nan 8.230 nan 0.000 0.469 124 P HA 0.065 nan 4.420 nan 0.000 0.272 124 P C -0.208 177.126 177.300 0.056 0.000 1.230 124 P CA -0.287 62.861 63.100 0.079 0.000 0.788 124 P CB 0.881 32.686 31.700 0.175 0.000 0.949 125 A N 1.875 124.726 122.820 0.052 0.000 2.016 125 A HA -0.006 4.314 4.320 0.000 0.000 0.217 125 A C 0.793 178.391 177.584 0.025 0.000 1.162 125 A CA 1.369 53.423 52.037 0.030 0.000 0.662 125 A CB -0.871 18.140 19.000 0.019 0.000 0.812 125 A HN 0.838 nan 8.150 nan 0.000 0.450 126 N N -3.423 115.292 118.700 0.026 0.000 3.378 126 N HA 0.173 4.913 4.740 0.000 0.000 0.294 126 N C -0.862 174.651 175.510 0.006 0.000 1.544 126 N CA -0.547 52.509 53.050 0.009 0.000 0.872 126 N CB 0.107 38.588 38.487 -0.010 0.000 1.670 126 N HN -0.137 nan 8.380 nan 0.000 0.551 127 N N -1.042 117.647 118.700 -0.019 0.000 2.380 127 N HA 0.270 5.010 4.740 0.000 0.000 0.255 127 N C -0.568 174.903 175.510 -0.065 0.000 1.158 127 N CA -0.183 52.847 53.050 -0.034 0.000 0.878 127 N CB -0.555 37.903 38.487 -0.048 0.000 1.138 127 N HN 0.423 nan 8.380 nan 0.000 0.509 128 N N -0.342 118.311 118.700 -0.078 0.000 2.446 128 N HA -0.011 4.729 4.740 0.000 0.000 0.179 128 N C -0.387 175.034 175.510 -0.149 0.000 1.054 128 N CA 0.463 53.456 53.050 -0.095 0.000 0.905 128 N CB 0.056 38.495 38.487 -0.079 0.000 0.973 128 N HN 0.238 nan 8.380 nan 0.000 0.448 129 N N 0.669 119.228 118.700 -0.235 0.000 2.354 129 N HA 0.069 4.809 4.740 0.000 0.000 0.287 129 N C -0.475 174.760 175.510 -0.458 0.000 1.016 129 N CA -0.451 52.348 53.050 -0.418 0.000 0.871 129 N CB 1.372 39.443 38.487 -0.694 0.000 1.299 129 N HN -0.022 nan 8.380 nan 0.000 0.482 130 D N 2.324 122.549 120.400 -0.291 0.000 2.349 130 D HA -0.026 4.614 4.640 0.000 0.000 0.214 130 D C -0.022 176.299 176.300 0.034 0.000 1.063 130 D CA 0.161 54.106 54.000 -0.091 0.000 0.847 130 D CB -0.338 40.438 40.800 -0.039 0.000 0.933 130 D HN 0.553 nan 8.370 nan 0.000 0.513 131 Y N -0.714 119.573 120.300 -0.022 0.000 4.851 131 Y HA -0.297 4.253 4.550 0.000 0.000 0.235 131 Y C 1.013 176.898 175.900 -0.025 0.000 0.998 131 Y CA 0.041 58.126 58.100 -0.025 0.000 1.980 131 Y CB -2.366 36.075 38.460 -0.032 0.000 1.561 131 Y HN 0.281 nan 8.280 nan 0.000 0.585 132 A N 0.909 123.773 122.820 0.073 0.000 2.566 132 A HA 0.381 4.702 4.320 0.000 0.000 0.245 132 A C 1.647 179.251 177.584 0.033 0.000 1.056 132 A CA 1.432 53.495 52.037 0.043 0.000 0.757 132 A CB -0.533 18.478 19.000 0.019 0.000 0.979 132 A HN 1.722 nan 8.150 nan 0.000 0.508 133 G N 2.209 111.026 108.800 0.029 0.000 2.194 133 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 133 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 133 G C 0.375 175.292 174.900 0.028 0.000 0.987 133 G CA 0.317 45.429 45.100 0.020 0.000 0.635 133 G HN 1.234 nan 8.290 nan 0.000 0.520 134 T N 2.083 116.666 114.554 0.049 0.000 2.832 134 T HA 0.507 4.857 4.350 0.000 0.000 0.296 134 T C 0.349 175.058 174.700 0.015 0.000 0.968 134 T CA 0.446 62.577 62.100 0.052 0.000 1.107 134 T CB 1.569 70.505 68.868 0.114 0.000 0.916 134 T HN 0.149 nan 8.240 nan 0.000 0.517 135 T N 3.834 118.393 114.554 0.009 0.000 2.739 135 T HA 0.316 4.667 4.350 0.000 0.000 0.298 135 T C 0.312 175.005 174.700 -0.012 0.000 0.929 135 T CA -0.439 61.657 62.100 -0.005 0.000 1.014 135 T CB -0.499 68.370 68.868 0.002 0.000 0.914 135 T HN 0.685 nan 8.240 nan 0.000 0.509 136 c N 2.967 121.543 118.600 -0.041 0.000 2.451 136 c HA 0.795 5.366 4.570 0.000 0.000 0.391 136 c C 0.241 174.306 174.090 -0.041 0.000 1.286 136 c CA -0.780 55.516 56.329 -0.054 0.000 1.935 136 c CB 1.328 43.762 42.510 -0.127 0.000 2.188 136 c HN 0.548 nan 8.230 nan 0.000 0.523 137 V N 2.174 122.074 119.914 -0.024 0.000 2.487 137 V HA 0.461 4.581 4.120 0.000 0.000 0.298 137 V C -0.227 175.799 176.094 -0.114 0.000 1.028 137 V CA -0.171 62.120 62.300 -0.015 0.000 0.860 137 V CB 1.326 33.229 31.823 0.133 0.000 0.991 137 V HN 0.743 nan 8.190 nan 0.000 0.427 138 I N 2.769 123.257 120.570 -0.138 0.000 2.359 138 I HA 0.898 5.068 4.170 0.000 0.000 0.294 138 I C 0.112 176.076 176.117 -0.256 0.000 0.987 138 I CA -0.016 61.194 61.300 -0.149 0.000 1.225 138 I CB 1.863 39.836 38.000 -0.046 0.000 1.366 138 I HN 0.638 nan 8.210 nan 0.000 0.466 139 S N 3.618 119.101 115.700 -0.362 0.000 2.599 139 S HA 1.045 5.515 4.470 0.000 0.000 0.294 139 S C -0.232 174.141 174.600 -0.380 0.000 1.094 139 S CA -0.345 57.533 58.200 -0.535 0.000 0.931 139 S CB 1.852 64.395 63.200 -1.095 0.000 1.093 139 S HN 1.524 nan 8.310 nan 0.000 0.488 140 G N -0.119 108.396 108.800 -0.475 0.000 2.339 140 G HA2 0.308 4.268 3.960 0.000 0.000 0.302 140 G HA3 0.308 4.268 3.960 0.000 0.000 0.302 140 G C -1.313 173.295 174.900 -0.485 0.000 1.425 140 G CA -0.881 43.967 45.100 -0.419 0.000 0.899 140 G HN 0.648 nan 8.290 nan 0.000 0.619 141 W N 1.361 122.558 121.300 -0.171 0.000 3.015 141 W HA 0.428 5.089 4.660 0.000 0.000 0.429 141 W C 1.023 177.385 176.519 -0.262 0.000 0.976 141 W CA -0.141 57.015 57.345 -0.315 0.000 2.086 141 W CB 0.830 29.918 29.460 -0.621 0.000 1.125 141 W HN 0.835 nan 8.180 nan 0.000 0.721 142 G N 1.077 109.899 108.800 0.037 0.000 2.588 142 G HA2 0.286 4.247 3.960 0.000 0.000 0.278 142 G HA3 0.286 4.247 3.960 0.000 0.000 0.278 142 G C 0.044 174.963 174.900 0.031 0.000 1.307 142 G CA -0.712 44.429 45.100 0.069 0.000 1.016 142 G HN -0.005 nan 8.290 nan 0.000 0.503 143 R N -1.212 119.311 120.500 0.039 0.000 2.640 143 R HA 0.166 4.507 4.340 0.000 0.000 0.270 143 R C 1.470 177.775 176.300 0.008 0.000 1.024 143 R CA 0.917 57.031 56.100 0.024 0.000 1.085 143 R CB 0.457 30.773 30.300 0.028 0.000 0.963 143 R HN 0.666 nan 8.270 nan 0.000 0.426 144 T N -2.563 111.992 114.554 0.003 0.000 3.001 144 T HA 0.093 4.443 4.350 0.000 0.000 0.251 144 T C 0.006 174.707 174.700 0.001 0.000 1.040 144 T CA 0.127 62.224 62.100 -0.005 0.000 0.985 144 T CB 0.049 68.909 68.868 -0.013 0.000 1.011 144 T HN 0.728 nan 8.240 nan 0.000 0.509 145 D N -0.645 119.759 120.400 0.006 0.000 2.921 145 D HA 0.434 5.074 4.640 0.000 0.000 0.329 145 D C 1.274 177.581 176.300 0.012 0.000 1.293 145 D CA -0.258 53.747 54.000 0.008 0.000 0.964 145 D CB 0.142 40.946 40.800 0.006 0.000 1.435 145 D HN -0.057 nan 8.370 nan 0.000 0.548 146 G N -1.171 107.637 108.800 0.012 0.000 2.598 146 G HA2 0.104 4.065 3.960 0.000 0.000 0.215 146 G HA3 0.104 4.065 3.960 0.000 0.000 0.215 146 G C 0.830 175.737 174.900 0.013 0.000 1.131 146 G CA 1.239 46.347 45.100 0.014 0.000 0.785 146 G HN 0.746 nan 8.290 nan 0.000 0.539 150 N N 0.978 119.686 118.700 0.014 0.000 2.444 150 N HA 0.264 5.004 4.740 0.000 0.000 0.255 150 N C -0.292 175.226 175.510 0.014 0.000 1.255 150 N CA 0.317 53.373 53.050 0.011 0.000 0.933 150 N CB 1.230 39.719 38.487 0.004 0.000 1.143 150 N HN 0.119 nan 8.380 nan 0.000 0.453 151 L N 1.755 122.983 121.223 0.009 0.000 2.346 151 L HA 0.445 4.786 4.340 0.000 0.000 0.274 151 L C -1.991 174.880 176.870 0.003 0.000 1.007 151 L CA -1.817 53.029 54.840 0.010 0.000 0.818 151 L CB 2.012 44.072 42.059 0.002 0.000 1.284 151 L HN 0.306 nan 8.230 nan 0.000 0.424 152 P HA 0.062 nan 4.420 nan 0.000 0.271 152 P C -0.461 176.877 177.300 0.062 0.000 1.218 152 P CA -0.192 62.920 63.100 0.021 0.000 0.780 152 P CB 1.654 33.355 31.700 0.002 0.000 0.901 153 D N 1.179 121.576 120.400 -0.006 0.000 2.149 153 D HA 0.024 4.665 4.640 0.000 0.000 0.206 153 D C 0.541 176.822 176.300 -0.032 0.000 0.967 153 D CA 0.743 54.712 54.000 -0.052 0.000 0.848 153 D CB -0.090 40.651 40.800 -0.098 0.000 0.998 153 D HN 0.314 nan 8.370 nan 0.000 0.474 154 I N 1.405 121.883 120.570 -0.153 0.000 2.396 154 I HA 0.094 4.265 4.170 0.000 0.000 0.292 154 I C -0.103 175.858 176.117 -0.259 0.000 0.999 154 I CA -1.038 60.020 61.300 -0.404 0.000 1.310 154 I CB 1.513 39.140 38.000 -0.621 0.000 1.404 154 I HN -0.010 nan 8.210 nan 0.000 0.496 155 L N 7.349 128.353 121.223 -0.366 0.000 2.578 155 L HA -0.019 4.321 4.340 0.000 0.000 0.279 155 L C 0.010 176.639 176.870 -0.401 0.000 1.227 155 L CA 0.840 55.215 54.840 -0.776 0.000 0.900 155 L CB -0.086 41.573 42.059 -0.666 0.000 1.144 155 L HN 0.506 nan 8.230 nan 0.000 0.496 156 Q N 4.999 124.546 119.800 -0.422 0.000 2.193 156 Q HA 0.539 4.879 4.340 0.000 0.000 0.246 156 Q C -0.736 175.143 176.000 -0.202 0.000 0.959 156 Q CA -0.516 55.158 55.803 -0.214 0.000 0.904 156 Q CB 1.792 30.428 28.738 -0.170 0.000 1.238 156 Q HN 0.734 nan 8.270 nan 0.000 0.469 157 K N -1.632 118.711 120.400 -0.094 0.000 2.556 157 K HA 0.753 5.073 4.320 0.000 0.000 0.274 157 K C -1.227 175.352 176.600 -0.036 0.000 0.966 157 K CA -0.751 55.483 56.287 -0.088 0.000 0.865 157 K CB 1.939 34.496 32.500 0.095 0.000 1.444 157 K HN 0.375 nan 8.250 nan 0.000 0.433 158 S N 0.399 116.074 115.700 -0.042 0.000 2.543 158 S HA 0.342 4.812 4.470 0.000 0.000 0.273 158 S C -1.530 173.060 174.600 -0.017 0.000 1.152 158 S CA -0.651 57.538 58.200 -0.020 0.000 0.910 158 S CB 1.866 65.048 63.200 -0.030 0.000 1.105 158 S HN 0.560 nan 8.310 nan 0.000 0.465 159 S N 3.276 118.975 115.700 -0.001 0.000 2.465 159 S HA 0.641 5.112 4.470 0.000 0.000 0.279 159 S C -0.484 174.104 174.600 -0.020 0.000 1.201 159 S CA -0.330 57.868 58.200 -0.004 0.000 1.053 159 S CB 0.126 63.332 63.200 0.009 0.000 0.953 159 S HN 0.592 nan 8.310 nan 0.000 0.488 160 I N 5.496 126.044 120.570 -0.037 0.000 2.752 160 I HA 0.515 4.685 4.170 0.000 0.000 0.295 160 I C -2.644 173.440 176.117 -0.054 0.000 1.219 160 I CA -2.540 58.733 61.300 -0.044 0.000 1.030 160 I CB 2.839 40.806 38.000 -0.055 0.000 1.259 160 I HN 0.405 nan 8.210 nan 0.000 0.423 161 P HA 0.299 nan 4.420 nan 0.000 0.285 161 P C -1.145 176.127 177.300 -0.047 0.000 1.269 161 P CA -0.415 62.663 63.100 -0.037 0.000 0.844 161 P CB 1.724 33.413 31.700 -0.018 0.000 1.094 162 V N 3.203 123.095 119.914 -0.036 0.000 2.530 162 V HA 0.196 4.316 4.120 0.000 0.000 0.282 162 V C 0.952 177.044 176.094 -0.003 0.000 1.048 162 V CA -0.261 62.022 62.300 -0.029 0.000 0.997 162 V CB 0.143 31.968 31.823 0.003 0.000 0.987 162 V HN 0.404 nan 8.190 nan 0.000 0.477 163 I N 1.742 122.310 120.570 -0.004 0.000 2.924 163 I HA 0.709 4.879 4.170 0.000 0.000 0.316 163 I C 0.701 176.830 176.117 0.020 0.000 1.014 163 I CA -0.570 60.733 61.300 0.006 0.000 1.106 163 I CB 1.680 39.680 38.000 0.000 0.000 1.311 163 I HN 0.649 nan 8.210 nan 0.000 0.502 164 T N -0.881 113.686 114.554 0.021 0.000 2.868 164 T HA 0.152 4.502 4.350 0.000 0.000 0.292 164 T C 0.930 175.654 174.700 0.040 0.000 1.028 164 T CA -0.209 61.907 62.100 0.027 0.000 1.059 164 T CB 1.004 69.884 68.868 0.020 0.000 0.991 164 T HN 0.711 nan 8.240 nan 0.000 0.531 165 T N 1.443 116.026 114.554 0.049 0.000 2.915 165 T HA 0.046 4.397 4.350 0.000 0.000 0.269 165 T C 2.277 177.022 174.700 0.076 0.000 1.071 165 T CA 1.047 63.191 62.100 0.073 0.000 1.132 165 T CB -0.625 68.290 68.868 0.079 0.000 0.878 165 T HN 0.801 nan 8.240 nan 0.000 0.479 166 A N 1.228 124.082 122.820 0.056 0.000 1.929 166 A HA -0.087 4.234 4.320 0.000 0.000 0.216 166 A C 2.271 179.886 177.584 0.052 0.000 1.176 166 A CA 1.128 53.197 52.037 0.053 0.000 0.628 166 A CB -0.444 18.578 19.000 0.038 0.000 0.816 166 A HN 0.476 nan 8.150 nan 0.000 0.444 167 Q N -1.449 118.376 119.800 0.042 0.000 2.083 167 Q HA -0.152 4.189 4.340 0.000 0.000 0.198 167 Q C 2.282 178.310 176.000 0.047 0.000 0.969 167 Q CA 1.402 57.226 55.803 0.036 0.000 0.838 167 Q CB -0.382 28.369 28.738 0.022 0.000 0.900 167 Q HN 0.750 nan 8.270 nan 0.000 0.436 168 c N 0.341 118.974 118.600 0.055 0.000 2.440 168 c HA -0.120 4.450 4.570 0.000 0.000 0.278 168 c C 2.657 176.805 174.090 0.097 0.000 1.295 168 c CA 1.513 57.880 56.329 0.063 0.000 1.738 168 c CB -0.854 41.692 42.510 0.060 0.000 1.987 168 c HN 0.565 nan 8.230 nan 0.000 0.492 169 T N 0.768 115.390 114.554 0.113 0.000 2.777 169 T HA -0.039 4.311 4.350 0.000 0.000 0.266 169 T C 2.142 176.909 174.700 0.113 0.000 1.040 169 T CA 1.491 63.670 62.100 0.133 0.000 1.141 169 T CB -0.572 68.374 68.868 0.130 0.000 0.868 169 T HN 0.647 nan 8.240 nan 0.000 0.444 170 A N 1.590 124.463 122.820 0.088 0.000 1.940 170 A HA 0.148 4.468 4.320 0.000 0.000 0.219 170 A C 2.571 180.207 177.584 0.087 0.000 1.176 170 A CA 1.753 53.835 52.037 0.075 0.000 0.631 170 A CB -0.983 18.049 19.000 0.054 0.000 0.814 170 A HN 0.525 nan 8.150 nan 0.000 0.446 171 A N -1.796 121.081 122.820 0.094 0.000 2.119 171 A HA 0.274 4.594 4.320 0.000 0.000 0.216 171 A C 1.352 179.074 177.584 0.229 0.000 1.152 171 A CA 0.731 52.839 52.037 0.119 0.000 0.708 171 A CB -0.248 18.799 19.000 0.079 0.000 0.805 171 A HN 0.441 nan 8.150 nan 0.000 0.460 172 M N -2.471 117.247 119.600 0.197 0.000 2.513 172 M HA 0.363 4.843 4.480 0.000 0.000 0.250 172 M C 1.774 178.165 176.300 0.151 0.000 1.145 172 M CA 0.170 55.594 55.300 0.208 0.000 0.948 172 M CB -0.986 31.748 32.600 0.223 0.000 1.405 172 M HN 0.315 nan 8.290 nan 0.000 0.546 173 G N 0.753 109.500 108.800 -0.089 0.000 5.702 173 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 173 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 173 G C 0.423 175.210 174.900 -0.188 0.000 0.994 173 G CA 1.313 46.326 45.100 -0.146 0.000 0.490 173 G HN 0.899 nan 8.290 nan 0.000 0.943 174 A N -0.144 122.619 122.820 -0.095 0.000 2.391 174 A HA 0.619 4.939 4.320 0.000 0.000 0.316 174 A C -0.025 177.625 177.584 0.110 0.000 1.381 174 A CA -0.440 51.603 52.037 0.010 0.000 0.998 174 A CB 0.185 19.312 19.000 0.212 0.000 1.147 174 A HN 0.248 nan 8.150 nan 0.000 0.545 175 N N 2.193 120.959 118.700 0.111 0.000 2.443 175 N HA 0.494 5.234 4.740 0.000 0.000 0.269 175 N C -0.721 174.986 175.510 0.328 0.000 0.985 175 N CA -0.337 52.796 53.050 0.137 0.000 0.921 175 N CB 0.860 39.343 38.487 -0.007 0.000 1.195 175 N HN 0.486 nan 8.380 nan 0.000 0.492 176 I N 2.906 123.691 120.570 0.357 0.000 2.498 176 I HA 0.511 4.681 4.170 0.000 0.000 0.301 176 I C -0.204 176.211 176.117 0.496 0.000 0.984 176 I CA -0.585 61.044 61.300 0.548 0.000 1.204 176 I CB 0.866 39.095 38.000 0.382 0.000 1.362 176 I HN 0.602 nan 8.210 nan 0.000 0.471 177 W N 4.168 125.612 121.300 0.241 0.000 3.069 177 W HA 0.464 5.124 4.660 0.000 0.000 0.390 177 W C -0.077 176.464 176.519 0.037 0.000 1.130 177 W CA -0.950 56.426 57.345 0.051 0.000 1.138 177 W CB -0.296 29.132 29.460 -0.054 0.000 1.497 177 W HN 0.330 nan 8.180 nan 0.000 0.600 178 D N 0.294 120.659 120.400 -0.058 0.000 2.347 178 D HA -0.098 4.542 4.640 0.000 0.000 0.215 178 D C 0.797 176.828 176.300 -0.448 0.000 0.976 178 D CA 0.910 54.780 54.000 -0.217 0.000 0.884 178 D CB -0.039 40.651 40.800 -0.184 0.000 0.915 178 D HN 0.216 nan 8.370 nan 0.000 0.526 179 N N 0.156 118.212 118.700 -1.074 0.000 2.383 179 N HA -0.030 4.711 4.740 0.000 0.000 0.192 179 N C -0.100 175.315 175.510 -0.158 0.000 1.141 179 N CA 0.299 52.874 53.050 -0.791 0.000 0.851 179 N CB 0.194 37.886 38.487 -1.325 0.000 0.976 179 N HN 0.223 nan 8.380 nan 0.000 0.465 180 H N 0.100 119.190 119.070 0.034 0.000 2.463 180 H HA 0.412 4.968 4.556 0.000 0.000 0.332 180 H C -0.300 175.093 175.328 0.109 0.000 1.127 180 H CA -0.710 55.464 56.048 0.209 0.000 1.238 180 H CB 1.863 31.820 29.762 0.324 0.000 1.478 180 H HN -0.029 nan 8.280 nan 0.000 0.499 181 I N 2.576 123.288 120.570 0.237 0.000 2.447 181 I HA 0.298 4.468 4.170 0.000 0.000 0.287 181 I C -0.837 175.326 176.117 0.077 0.000 1.023 181 I CA -0.219 61.159 61.300 0.130 0.000 1.083 181 I CB 0.328 38.388 38.000 0.100 0.000 1.245 181 I HN 0.443 nan 8.210 nan 0.000 0.434 182 c N 5.729 124.347 118.600 0.031 0.000 2.358 182 c HA 0.766 5.336 4.570 0.000 0.000 0.354 182 c C -0.102 173.959 174.090 -0.049 0.000 1.183 182 c CA -0.574 55.745 56.329 -0.018 0.000 2.150 182 c CB 1.458 43.951 42.510 -0.028 0.000 2.361 182 c HN 0.569 nan 8.230 nan 0.000 0.535 183 V N 1.930 121.809 119.914 -0.058 0.000 2.709 183 V HA 0.596 4.716 4.120 0.000 0.000 0.308 183 V C -0.823 175.245 176.094 -0.043 0.000 1.062 183 V CA -0.148 62.106 62.300 -0.077 0.000 0.901 183 V CB 1.796 33.526 31.823 -0.155 0.000 1.003 183 V HN 0.945 nan 8.190 nan 0.000 0.425 184 Q N 2.688 122.465 119.800 -0.039 0.000 2.268 184 Q HA 0.314 4.654 4.340 0.000 0.000 0.266 184 Q C -0.701 175.280 176.000 -0.031 0.000 1.006 184 Q CA -0.494 55.290 55.803 -0.031 0.000 0.824 184 Q CB 2.443 31.162 28.738 -0.031 0.000 1.306 184 Q HN 0.906 nan 8.270 nan 0.000 0.424 185 D N 2.029 122.412 120.400 -0.028 0.000 2.101 185 D HA 0.176 4.816 4.640 0.000 0.000 0.286 185 D C 0.607 176.889 176.300 -0.031 0.000 1.145 185 D CA 1.203 55.187 54.000 -0.026 0.000 0.883 185 D CB 0.204 40.992 40.800 -0.020 0.000 0.935 185 D HN 0.623 nan 8.370 nan 0.000 0.313 186 G N -1.015 107.767 108.800 -0.029 0.000 4.331 186 G HA2 0.194 4.154 3.960 0.000 0.000 0.299 186 G HA3 0.194 4.154 3.960 0.000 0.000 0.299 186 G C 0.201 175.092 174.900 -0.015 0.000 1.158 186 G CA -0.286 44.795 45.100 -0.031 0.000 0.916 186 G HN 0.354 nan 8.290 nan 0.000 0.553 187 N N -0.945 117.748 118.700 -0.011 0.000 2.460 187 N HA 0.081 4.822 4.740 0.000 0.000 0.193 187 N C 0.384 175.893 175.510 -0.002 0.000 1.080 187 N CA 0.113 53.160 53.050 -0.005 0.000 0.869 187 N CB 0.917 39.400 38.487 -0.006 0.000 1.201 187 N HN 0.164 nan 8.380 nan 0.000 0.457 188 T N -0.475 114.076 114.554 -0.005 0.000 2.885 188 T HA 0.746 5.096 4.350 0.000 0.000 0.285 188 T C -0.456 174.244 174.700 -0.000 0.000 1.019 188 T CA -0.533 61.565 62.100 -0.004 0.000 1.010 188 T CB 1.498 70.361 68.868 -0.009 0.000 1.022 188 T HN 0.258 nan 8.240 nan 0.000 0.466 189 G N 1.039 109.842 108.800 0.005 0.000 2.441 189 G HA2 0.626 4.586 3.960 0.000 0.000 0.294 189 G HA3 0.626 4.586 3.960 0.000 0.000 0.294 189 G C -1.174 173.738 174.900 0.021 0.000 1.393 189 G CA -0.166 44.944 45.100 0.017 0.000 0.796 189 G HN 0.942 nan 8.290 nan 0.000 0.494 190 A N -1.381 121.460 122.820 0.034 0.000 2.287 190 A HA 0.816 5.136 4.320 0.000 0.000 0.273 190 A C 0.083 177.670 177.584 0.005 0.000 1.091 190 A CA 0.085 52.134 52.037 0.019 0.000 0.817 190 A CB 0.904 19.909 19.000 0.009 0.000 1.069 190 A HN 1.808 nan 8.150 nan 0.000 0.492 191 c N -0.351 118.253 118.600 0.006 0.000 3.340 191 c HA 0.422 4.992 4.570 0.000 0.000 0.333 191 c C -0.595 173.513 174.090 0.029 0.000 1.464 191 c CA -1.104 55.235 56.329 0.016 0.000 1.337 191 c CB 1.211 43.733 42.510 0.019 0.000 1.740 191 c HN 0.949 nan 8.230 nan 0.000 0.450 192 N N 0.975 119.699 118.700 0.041 0.000 2.357 192 N HA 0.290 5.030 4.740 0.000 0.000 0.257 192 N C 0.907 176.478 175.510 0.102 0.000 1.250 192 N CA 1.553 54.643 53.050 0.066 0.000 0.862 192 N CB 0.483 39.007 38.487 0.061 0.000 1.066 192 N HN 1.277 nan 8.380 nan 0.000 0.468 193 G N 1.950 110.832 108.800 0.137 0.000 2.213 193 G HA2 -0.217 3.744 3.960 0.000 0.000 0.226 193 G HA3 -0.217 3.744 3.960 0.000 0.000 0.226 193 G C 0.528 175.601 174.900 0.288 0.000 0.992 193 G CA -0.076 45.174 45.100 0.251 0.000 0.632 193 G HN 0.547 nan 8.290 nan 0.000 0.511 194 D N 0.836 121.319 120.400 0.139 0.000 2.305 194 D HA 0.185 4.825 4.640 0.000 0.000 0.206 194 D C 1.461 177.783 176.300 0.036 0.000 0.974 194 D CA 0.739 54.790 54.000 0.084 0.000 0.871 194 D CB 0.046 40.858 40.800 0.019 0.000 0.947 194 D HN 0.326 nan 8.370 nan 0.000 0.516 195 S N -0.631 115.087 115.700 0.029 0.000 2.599 195 S HA 0.223 4.694 4.470 0.000 0.000 0.303 195 S C 1.501 176.060 174.600 -0.069 0.000 1.267 195 S CA 1.029 59.225 58.200 -0.007 0.000 1.055 195 S CB 0.666 63.941 63.200 0.125 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.279 111.014 108.800 -0.110 0.000 2.225 196 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 196 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 196 G C 0.437 175.329 174.900 -0.013 0.000 0.988 196 G CA 0.072 45.113 45.100 -0.099 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.527 197 G N 0.660 109.467 108.800 0.012 0.000 2.616 197 G HA2 0.617 4.578 3.960 0.000 0.000 0.268 197 G HA3 0.617 4.578 3.960 0.000 0.000 0.268 197 G C -2.010 172.968 174.900 0.130 0.000 1.213 197 G CA -0.282 44.862 45.100 0.073 0.000 0.926 197 G HN 0.352 nan 8.290 nan 0.000 0.523 198 P HA 0.281 nan 4.420 nan 0.000 0.284 198 P C -0.950 176.445 177.300 0.158 0.000 1.258 198 P CA -0.683 62.531 63.100 0.190 0.000 0.824 198 P CB 1.857 33.734 31.700 0.296 0.000 1.038 199 L N 3.537 124.804 121.223 0.073 0.000 2.283 199 L HA 0.367 4.708 4.340 0.000 0.000 0.281 199 L C -0.408 176.397 176.870 -0.110 0.000 1.033 199 L CA -0.373 54.367 54.840 -0.166 0.000 0.848 199 L CB -0.535 41.255 42.059 -0.448 0.000 1.226 199 L HN 0.207 nan 8.230 nan 0.000 0.429 200 N N 4.982 123.666 118.700 -0.027 0.000 2.408 200 N HA 0.248 4.989 4.740 0.000 0.000 0.257 200 N C -1.042 174.464 175.510 -0.007 0.000 1.064 200 N CA -0.257 52.842 53.050 0.080 0.000 0.952 200 N CB 0.991 39.685 38.487 0.345 0.000 1.093 200 N HN 0.492 nan 8.380 nan 0.000 0.490 201 c N 3.035 121.579 118.600 -0.093 0.000 2.455 201 c HA 0.458 5.028 4.570 0.000 0.000 0.320 201 c C -2.151 171.900 174.090 -0.064 0.000 1.226 201 c CA -1.369 54.882 56.329 -0.131 0.000 1.569 201 c CB 2.085 44.385 42.510 -0.351 0.000 2.200 201 c HN 0.565 nan 8.230 nan 0.000 0.491 202 P HA 0.220 nan 4.420 nan 0.000 0.276 202 P C -0.853 176.480 177.300 0.055 0.000 1.243 202 P CA 0.639 63.758 63.100 0.033 0.000 0.768 202 P CB 0.758 32.483 31.700 0.042 0.000 0.856 203 D N 2.765 123.200 120.400 0.058 0.000 3.250 203 D HA 0.349 4.989 4.640 0.000 0.000 0.252 203 D C 0.364 176.702 176.300 0.063 0.000 1.342 203 D CA 0.300 54.364 54.000 0.107 0.000 0.807 203 D CB -0.235 40.688 40.800 0.205 0.000 1.449 203 D HN 0.624 nan 8.370 nan 0.000 0.610 207 T N 2.333 116.917 114.554 0.051 0.000 2.793 207 T HA 0.283 4.633 4.350 0.000 0.000 0.289 207 T C 0.527 175.159 174.700 -0.115 0.000 0.956 207 T CA 0.388 62.522 62.100 0.056 0.000 1.177 207 T CB -0.064 68.964 68.868 0.266 0.000 0.897 207 T HN 0.451 nan 8.240 nan 0.000 0.533 208 R N 2.170 122.582 120.500 -0.146 0.000 2.711 208 R HA 0.503 4.843 4.340 0.000 0.000 0.284 208 R C -0.874 175.267 176.300 -0.264 0.000 0.968 208 R CA -1.000 54.952 56.100 -0.248 0.000 0.924 208 R CB 1.570 31.777 30.300 -0.155 0.000 1.162 208 R HN 0.310 nan 8.270 nan 0.000 0.465 209 V N 3.610 123.324 119.914 -0.333 0.000 2.370 209 V HA 0.001 4.121 4.120 0.000 0.000 0.257 209 V C 1.196 177.198 176.094 -0.154 0.000 1.064 209 V CA 0.068 62.234 62.300 -0.224 0.000 0.975 209 V CB 0.919 32.585 31.823 -0.262 0.000 1.067 209 V HN 0.738 nan 8.190 nan 0.000 0.485 210 V N 2.279 122.085 119.914 -0.179 0.000 3.621 210 V HA 0.707 4.827 4.120 0.000 0.000 0.285 210 V C 0.680 176.734 176.094 -0.067 0.000 1.346 210 V CA 0.682 62.873 62.300 -0.182 0.000 1.104 210 V CB 0.070 31.600 31.823 -0.489 0.000 0.913 210 V HN 0.750 nan 8.190 nan 0.000 0.432 211 G N -0.799 107.996 108.800 -0.008 0.000 2.677 211 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 211 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 211 G C -1.862 173.186 174.900 0.248 0.000 1.435 211 G CA -0.437 44.745 45.100 0.136 0.000 0.826 211 G HN 0.301 nan 8.290 nan 0.000 0.491 212 V N 0.887 120.965 119.914 0.273 0.000 2.443 212 V HA 0.391 4.511 4.120 0.000 0.000 0.293 212 V C 0.283 176.331 176.094 -0.077 0.000 1.021 212 V CA -0.773 61.603 62.300 0.126 0.000 0.848 212 V CB 1.562 33.404 31.823 0.032 0.000 0.998 212 V HN 0.870 nan 8.190 nan 0.000 0.424 213 T N 3.181 117.518 114.554 -0.362 0.000 2.822 213 T HA 0.053 4.403 4.350 0.000 0.000 0.288 213 T C 0.997 175.504 174.700 -0.322 0.000 0.991 213 T CA 0.817 62.421 62.100 -0.826 0.000 1.176 213 T CB 0.895 69.435 68.868 -0.545 0.000 0.951 213 T HN 0.781 nan 8.240 nan 0.000 0.526 214 S N 2.911 118.417 115.700 -0.324 0.000 2.877 214 S HA 0.377 4.847 4.470 0.000 0.000 0.230 214 S C -0.461 174.055 174.600 -0.140 0.000 0.999 214 S CA -0.468 57.716 58.200 -0.026 0.000 0.866 214 S CB 0.401 63.641 63.200 0.065 0.000 0.819 214 S HN 0.864 nan 8.310 nan 0.000 0.607 215 W N 0.805 121.835 121.300 -0.451 0.000 3.074 215 W HA 0.580 5.240 4.660 0.000 0.000 0.332 215 W C -0.426 175.919 176.519 -0.291 0.000 1.253 215 W CA -0.353 56.697 57.345 -0.492 0.000 1.180 215 W CB 0.684 29.662 29.460 -0.804 0.000 1.445 215 W HN 0.159 nan 8.180 nan 0.000 0.573 216 V N -0.667 119.275 119.914 0.047 0.000 5.565 216 V HA 0.356 4.476 4.120 0.000 0.000 0.103 216 V C 1.510 177.698 176.094 0.157 0.000 0.857 216 V CA 0.005 62.309 62.300 0.008 0.000 1.349 216 V CB -0.416 31.398 31.823 -0.015 0.000 2.344 216 V HN 0.748 nan 8.190 nan 0.000 0.429 217 L N 1.933 123.159 121.223 0.005 0.000 4.572 217 L HA -0.300 4.040 4.340 0.000 0.000 0.533 217 L C 1.471 178.346 176.870 0.008 0.000 0.912 217 L CA 1.463 56.307 54.840 0.007 0.000 0.951 217 L CB -1.500 40.565 42.059 0.010 0.000 1.831 217 L HN 1.436 nan 8.230 nan 0.000 1.090 218 G N -1.430 107.375 108.800 0.007 0.000 2.179 218 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 218 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 218 G C 0.271 175.180 174.900 0.015 0.000 1.010 218 G CA 0.536 45.642 45.100 0.010 0.000 0.736 218 G HN 1.050 nan 8.290 nan 0.000 0.513 219 A N -1.118 121.712 122.820 0.017 0.000 2.306 219 A HA 0.716 5.036 4.320 0.000 0.000 0.330 219 A C 0.682 178.283 177.584 0.028 0.000 1.146 219 A CA 0.073 52.123 52.037 0.022 0.000 0.827 219 A CB 1.087 20.101 19.000 0.023 0.000 1.178 219 A HN 0.967 nan 8.150 nan 0.000 0.490 220 c N 1.226 119.844 118.600 0.030 0.000 2.527 220 c HA 0.437 5.007 4.570 0.000 0.000 0.396 220 c C 0.333 174.455 174.090 0.054 0.000 1.289 220 c CA -0.233 56.119 56.329 0.038 0.000 2.047 220 c CB -0.902 41.626 42.510 0.031 0.000 2.568 220 c HN 0.626 nan 8.230 nan 0.000 0.573 221 L N 5.136 126.409 121.223 0.083 0.000 2.297 221 L HA 0.269 4.609 4.340 0.000 0.000 0.277 221 L C -1.712 175.243 176.870 0.142 0.000 1.040 221 L CA -1.253 53.666 54.840 0.132 0.000 0.867 221 L CB 0.755 42.949 42.059 0.226 0.000 1.244 221 L HN 0.474 nan 8.230 nan 0.000 0.433 222 P HA -0.103 nan 4.420 nan 0.000 0.236 222 P C 0.605 177.915 177.300 0.016 0.000 1.172 222 P CA 0.771 63.898 63.100 0.045 0.000 0.759 222 P CB 0.205 31.918 31.700 0.021 0.000 0.843 223 D N -2.337 118.066 120.400 0.005 0.000 2.340 223 D HA 0.029 4.669 4.640 0.000 0.000 0.220 223 D C 0.018 176.134 176.300 -0.307 0.000 1.039 223 D CA 0.417 54.333 54.000 -0.141 0.000 0.866 223 D CB 0.114 40.803 40.800 -0.184 0.000 0.913 223 D HN 0.172 nan 8.370 nan 0.000 0.523 224 Y N 0.121 120.419 120.300 -0.003 0.000 2.487 224 Y HA 0.349 4.899 4.550 0.001 0.000 0.337 224 Y C -1.899 173.979 175.900 -0.038 0.000 1.076 224 Y CA -2.537 55.558 58.100 -0.008 0.000 1.115 224 Y CB 1.406 39.874 38.460 0.012 0.000 1.235 224 Y HN -0.192 nan 8.280 nan 0.000 0.468 225 P HA 0.103 nan 4.420 nan 0.000 0.271 225 P C -0.875 176.371 177.300 -0.090 0.000 1.218 225 P CA -0.232 62.860 63.100 -0.013 0.000 0.780 225 P CB 0.762 32.437 31.700 -0.042 0.000 0.901 226 S N 1.030 116.687 115.700 -0.071 0.000 2.475 226 S HA 0.298 4.769 4.470 0.000 0.000 0.281 226 S C 0.001 174.511 174.600 -0.150 0.000 1.198 226 S CA -0.543 57.600 58.200 -0.096 0.000 1.063 226 S CB 0.213 63.462 63.200 0.083 0.000 0.972 226 S HN 0.137 nan 8.310 nan 0.000 0.486 227 V N 5.181 124.788 119.914 -0.511 0.000 2.407 227 V HA 0.403 4.523 4.120 0.000 0.000 0.278 227 V C -0.848 175.015 176.094 -0.385 0.000 1.037 227 V CA -0.487 61.442 62.300 -0.618 0.000 0.900 227 V CB 0.311 31.194 31.823 -1.566 0.000 0.983 227 V HN 0.738 nan 8.190 nan 0.000 0.459 228 Y N 1.438 121.605 120.300 -0.222 0.000 2.567 228 Y HA 0.515 5.065 4.550 0.000 0.000 0.333 228 Y C 0.854 176.790 175.900 0.059 0.000 1.106 228 Y CA -0.846 57.212 58.100 -0.069 0.000 1.157 228 Y CB 1.804 40.234 38.460 -0.050 0.000 1.277 228 Y HN 0.497 nan 8.280 nan 0.000 0.490 229 T N 2.330 117.021 114.554 0.229 0.000 2.771 229 T HA 0.261 4.611 4.350 0.000 0.000 0.291 229 T C -0.032 174.807 174.700 0.231 0.000 0.954 229 T CA -0.715 61.529 62.100 0.241 0.000 1.045 229 T CB 0.200 69.111 68.868 0.071 0.000 0.917 229 T HN 0.365 nan 8.240 nan 0.000 0.484 230 R N 3.499 124.158 120.500 0.266 0.000 2.345 230 R HA 0.160 4.500 4.340 0.000 0.000 0.331 230 R C 1.048 177.520 176.300 0.287 0.000 1.067 230 R CA -0.168 56.059 56.100 0.213 0.000 0.962 230 R CB -0.156 30.219 30.300 0.124 0.000 0.987 230 R HN 0.509 nan 8.270 nan 0.000 0.451 231 V N 2.851 122.892 119.914 0.212 0.000 2.407 231 V HA -0.261 3.859 4.120 0.000 0.000 0.248 231 V C 2.076 178.295 176.094 0.209 0.000 1.055 231 V CA 2.300 64.735 62.300 0.224 0.000 1.049 231 V CB -0.197 31.699 31.823 0.120 0.000 0.662 231 V HN 0.929 nan 8.190 nan 0.000 0.455 232 S N 0.777 116.566 115.700 0.148 0.000 2.469 232 S HA -0.047 4.423 4.470 0.000 0.000 0.238 232 S C 1.789 176.408 174.600 0.032 0.000 0.998 232 S CA 1.068 59.330 58.200 0.103 0.000 0.957 232 S CB -0.331 62.938 63.200 0.115 0.000 0.764 232 S HN 0.580 nan 8.310 nan 0.000 0.514 233 A N -0.359 122.453 122.820 -0.013 0.000 2.275 233 A HA 0.408 4.728 4.320 0.000 0.000 0.212 233 A C 0.973 178.259 177.584 -0.497 0.000 1.201 233 A CA 0.000 51.874 52.037 -0.271 0.000 0.843 233 A CB -0.351 18.392 19.000 -0.428 0.000 0.873 233 A HN 0.606 nan 8.150 nan 0.000 0.492 234 Y N -1.064 119.273 120.300 0.060 0.000 2.588 234 Y HA 0.302 4.852 4.550 0.000 0.000 0.247 234 Y C 1.432 177.468 175.900 0.226 0.000 1.157 234 Y CA -0.497 57.696 58.100 0.155 0.000 1.215 234 Y CB -0.010 38.535 38.460 0.142 0.000 1.245 234 Y HN 0.140 nan 8.280 nan 0.000 0.534 235 L N -0.437 120.923 121.223 0.229 0.000 2.089 235 L HA -0.251 4.089 4.340 0.000 0.000 0.213 235 L C 2.478 179.453 176.870 0.174 0.000 1.079 235 L CA 1.832 56.779 54.840 0.179 0.000 0.758 235 L CB -0.747 41.373 42.059 0.101 0.000 0.891 235 L HN 0.445 nan 8.230 nan 0.000 0.433 236 G N -1.131 107.772 108.800 0.170 0.000 2.394 236 G HA2 -0.293 3.667 3.960 0.000 0.000 0.214 236 G HA3 -0.293 3.667 3.960 0.000 0.000 0.214 236 G C 1.245 176.265 174.900 0.199 0.000 1.176 236 G CA 0.435 45.622 45.100 0.145 0.000 0.786 236 G HN 0.474 nan 8.290 nan 0.000 0.533 237 W N 1.290 122.665 121.300 0.125 0.000 2.335 237 W HA -0.072 4.588 4.660 0.000 0.000 0.311 237 W C 2.344 178.940 176.519 0.129 0.000 1.213 237 W CA 1.533 58.968 57.345 0.149 0.000 1.274 237 W CB -0.203 29.430 29.460 0.289 0.000 1.148 237 W HN 0.165 nan 8.180 nan 0.000 0.498 238 I N 0.565 121.394 120.570 0.432 0.000 2.208 238 I HA -0.267 3.903 4.170 0.000 0.000 0.245 238 I C 2.601 178.717 176.117 -0.002 0.000 1.097 238 I CA 1.728 63.159 61.300 0.218 0.000 1.363 238 I CB -1.202 36.966 38.000 0.281 0.000 1.051 238 I HN 0.217 nan 8.210 nan 0.000 0.413 239 G N -0.122 108.699 108.800 0.034 0.000 2.422 239 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 239 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 239 G C 1.208 176.071 174.900 -0.062 0.000 1.140 239 G CA 0.734 45.831 45.100 -0.006 0.000 0.775 239 G HN 0.289 nan 8.290 nan 0.000 0.545 240 D N 0.451 120.782 120.400 -0.115 0.000 2.162 240 D HA -0.021 4.619 4.640 0.000 0.000 0.203 240 D C 1.990 178.158 176.300 -0.220 0.000 0.967 240 D CA 0.535 54.447 54.000 -0.148 0.000 0.840 240 D CB -0.089 40.621 40.800 -0.150 0.000 0.972 240 D HN 0.259 nan 8.370 nan 0.000 0.482 241 N N -0.073 118.397 118.700 -0.384 0.000 2.280 241 N HA 0.017 4.757 4.740 0.000 0.000 0.192 241 N C 0.668 176.079 175.510 -0.165 0.000 1.109 241 N CA 0.012 52.831 53.050 -0.385 0.000 0.855 241 N CB 0.909 38.886 38.487 -0.849 0.000 0.974 241 N HN -0.067 nan 8.380 nan 0.000 0.482 242 S N 0.000 115.625 115.700 -0.125 0.000 2.498 242 S HA 0.000 4.470 4.470 0.000 0.000 0.327 242 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 242 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517