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 1ejn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.072 176.117 -0.075 0.000 1.063 16 I CA 0.000 61.255 61.300 -0.076 0.000 1.566 16 I CB 0.000 37.920 38.000 -0.132 0.000 1.214 17 I N 4.685 125.230 120.570 -0.042 0.000 2.371 17 I HA 0.549 4.716 4.170 -0.007 0.000 0.290 17 I C 1.257 177.337 176.117 -0.061 0.000 1.028 17 I CA 0.772 62.051 61.300 -0.035 0.000 1.345 17 I CB 0.385 38.386 38.000 0.002 0.000 1.407 17 I HN 0.884 nan 8.210 nan 0.000 0.501 18 G N 4.768 113.517 108.800 -0.084 0.000 2.539 18 G HA2 0.142 4.098 3.960 -0.007 0.000 0.256 18 G HA3 0.142 4.098 3.960 -0.007 0.000 0.256 18 G C 0.343 175.149 174.900 -0.156 0.000 1.233 18 G CA 0.142 45.182 45.100 -0.100 0.000 0.936 18 G HN 1.691 nan 8.290 nan 0.000 0.571 19 G N -1.276 107.445 108.800 -0.133 0.000 2.598 19 G HA2 0.277 4.233 3.960 -0.007 0.000 0.244 19 G HA3 0.277 4.233 3.960 -0.007 0.000 0.244 19 G C -0.209 174.567 174.900 -0.207 0.000 1.302 19 G CA 1.350 46.357 45.100 -0.155 0.000 0.903 19 G HN 1.900 nan 8.290 nan 0.000 0.575 20 E N -1.277 118.788 120.200 -0.225 0.000 2.369 20 E HA 0.633 4.979 4.350 -0.007 0.000 0.270 20 E C -0.920 175.510 176.600 -0.283 0.000 0.909 20 E CA -0.958 55.305 56.400 -0.229 0.000 0.775 20 E CB 1.571 31.213 29.700 -0.096 0.000 1.270 20 E HN 0.355 nan 8.360 nan 0.000 0.445 21 F N 0.721 120.624 119.950 -0.077 0.000 2.410 21 F HA 0.351 4.877 4.527 -0.003 0.000 0.334 21 F C 1.039 176.775 175.800 -0.106 0.000 1.134 21 F CA 0.556 58.498 58.000 -0.097 0.000 1.227 21 F CB 1.507 40.466 39.000 -0.069 0.000 1.194 21 F HN 0.321 nan 8.300 nan 0.000 0.571 22 T N -0.059 114.529 114.554 0.056 0.000 2.696 22 T HA 0.635 4.981 4.350 -0.007 0.000 0.291 22 T C -0.851 173.815 174.700 -0.058 0.000 1.095 22 T CA -0.443 61.635 62.100 -0.036 0.000 1.026 22 T CB 1.421 70.220 68.868 -0.115 0.000 1.390 22 T HN 0.750 nan 8.240 nan 0.000 0.513 23 T N -0.318 114.186 114.554 -0.083 0.000 2.901 23 T HA 0.487 4.833 4.350 -0.007 0.000 0.293 23 T C 1.311 175.944 174.700 -0.113 0.000 1.084 23 T CA -0.557 61.499 62.100 -0.074 0.000 1.008 23 T CB 0.933 69.776 68.868 -0.041 0.000 1.170 23 T HN 0.504 nan 8.240 nan 0.000 0.509 24 I N -0.511 120.012 120.570 -0.079 0.000 2.567 24 I HA 0.022 4.188 4.170 -0.007 0.000 0.257 24 I C 1.937 177.973 176.117 -0.136 0.000 1.184 24 I CA 0.977 62.218 61.300 -0.099 0.000 1.451 24 I CB -1.414 36.589 38.000 0.005 0.000 1.089 24 I HN 0.665 nan 8.210 nan 0.000 0.441 25 E N 1.378 121.523 120.200 -0.091 0.000 2.204 25 E HA -0.145 4.201 4.350 -0.007 0.000 0.195 25 E C 1.728 178.249 176.600 -0.132 0.000 0.990 25 E CA 1.127 57.476 56.400 -0.084 0.000 0.821 25 E CB -0.354 29.320 29.700 -0.044 0.000 0.750 25 E HN 0.582 nan 8.360 nan 0.000 0.477 26 N N 0.153 118.756 118.700 -0.160 0.000 2.415 26 N HA -0.032 4.704 4.740 -0.007 0.000 0.176 26 N C 0.149 175.446 175.510 -0.354 0.000 1.042 26 N CA 0.594 53.539 53.050 -0.176 0.000 0.902 26 N CB 0.466 38.880 38.487 -0.121 0.000 0.986 26 N HN 0.142 nan 8.380 nan 0.000 0.447 27 Q N 0.367 119.868 119.800 -0.498 0.000 2.719 27 Q HA 0.231 4.567 4.340 -0.007 0.000 0.376 27 Q C -1.987 173.444 176.000 -0.949 0.000 0.856 27 Q CA -1.272 53.972 55.803 -0.932 0.000 1.038 27 Q CB 1.341 29.758 28.738 -0.536 0.000 1.418 27 Q HN 0.211 nan 8.270 nan 0.000 0.395 28 P HA -0.157 nan 4.420 nan 0.000 0.220 28 P C 0.607 177.822 177.300 -0.143 0.000 1.144 28 P CA 1.269 64.163 63.100 -0.344 0.000 0.800 28 P CB -0.141 31.465 31.700 -0.157 0.000 0.772 29 W N -1.991 119.390 121.300 0.135 0.000 3.139 29 W HA 0.329 4.986 4.660 -0.004 0.000 0.260 29 W C 0.570 177.183 176.519 0.156 0.000 1.312 29 W CA -1.065 56.353 57.345 0.122 0.000 1.606 29 W CB -1.606 27.912 29.460 0.097 0.000 1.118 29 W HN -0.264 nan 8.180 nan 0.000 0.675 30 F N 2.933 122.846 119.950 -0.061 0.000 2.504 30 F HA 0.471 4.993 4.527 -0.007 0.000 0.369 30 F C 0.349 176.241 175.800 0.154 0.000 1.082 30 F CA -0.775 57.274 58.000 0.082 0.000 1.216 30 F CB 0.541 39.515 39.000 -0.043 0.000 1.108 30 F HN -0.023 nan 8.300 nan 0.000 0.554 31 A N 5.364 127.846 122.820 -0.563 0.000 2.318 31 A HA 0.797 5.113 4.320 -0.007 0.000 0.324 31 A C -0.972 176.356 177.584 -0.425 0.000 1.170 31 A CA -0.420 51.453 52.037 -0.273 0.000 0.810 31 A CB 0.732 19.667 19.000 -0.109 0.000 1.198 31 A HN 1.070 nan 8.150 nan 0.000 0.484 32 A N 2.978 125.869 122.820 0.118 0.000 2.260 32 A HA 0.672 4.988 4.320 -0.007 0.000 0.314 32 A C -0.409 177.357 177.584 0.303 0.000 1.257 32 A CA -0.314 51.952 52.037 0.382 0.000 0.871 32 A CB -0.100 19.364 19.000 0.773 0.000 1.166 32 A HN 0.731 nan 8.150 nan 0.000 0.522 33 I N 2.931 123.479 120.570 -0.037 0.000 2.339 33 I HA 0.389 4.555 4.170 -0.007 0.000 0.290 33 I C -0.890 175.135 176.117 -0.152 0.000 0.994 33 I CA -0.315 61.005 61.300 0.035 0.000 1.191 33 I CB 0.873 38.889 38.000 0.027 0.000 1.343 33 I HN 0.663 nan 8.210 nan 0.000 0.458 34 Y N 4.522 124.929 120.300 0.178 0.000 2.587 34 Y HA 0.651 5.197 4.550 -0.005 0.000 0.337 34 Y C 0.058 176.062 175.900 0.174 0.000 1.065 34 Y CA -0.989 57.206 58.100 0.159 0.000 1.126 34 Y CB 1.797 40.390 38.460 0.222 0.000 1.279 34 Y HN 0.435 nan 8.280 nan 0.000 0.489 35 R N 1.354 121.990 120.500 0.225 0.000 2.534 35 R HA 0.477 4.813 4.340 -0.007 0.000 0.301 35 R C -1.059 175.235 176.300 -0.011 0.000 0.961 35 R CA -0.814 55.261 56.100 -0.041 0.000 0.871 35 R CB 1.099 31.298 30.300 -0.169 0.000 1.170 35 R HN 0.752 nan 8.270 nan 0.000 0.446 36 R N 1.921 122.377 120.500 -0.074 0.000 2.438 36 R HA 0.097 4.433 4.340 -0.007 0.000 0.287 36 R C -0.223 176.046 176.300 -0.051 0.000 1.077 36 R CA 0.233 56.312 56.100 -0.035 0.000 1.034 36 R CB 1.079 31.356 30.300 -0.039 0.000 0.993 36 R HN 0.974 nan 8.270 nan 0.000 0.459 37 S N 0.322 116.028 115.700 0.011 0.000 4.617 37 S HA -0.168 4.298 4.470 -0.007 0.000 0.638 37 S C -0.057 174.565 174.600 0.037 0.000 1.084 37 S CA -0.299 57.914 58.200 0.022 0.000 1.159 37 S CB -0.422 62.792 63.200 0.022 0.000 2.187 37 S HN 0.357 nan 8.310 nan 0.000 0.328 38 V N 5.218 125.165 119.914 0.054 0.000 2.334 38 V HA 0.653 4.769 4.120 -0.007 0.000 0.281 38 V C 0.846 177.054 176.094 0.191 0.000 1.016 38 V CA 0.012 62.372 62.300 0.101 0.000 0.832 38 V CB 1.223 33.082 31.823 0.061 0.000 0.999 38 V HN 1.198 nan 8.190 nan 0.000 0.439 39 T N 1.869 116.554 114.554 0.218 0.000 2.895 39 T HA 0.586 4.932 4.350 -0.007 0.000 0.283 39 T C -0.605 174.292 174.700 0.329 0.000 1.014 39 T CA -0.617 61.635 62.100 0.253 0.000 1.037 39 T CB 1.383 70.334 68.868 0.139 0.000 1.006 39 T HN 0.394 nan 8.240 nan 0.000 0.468 40 Y N 2.202 122.587 120.300 0.141 0.000 2.411 40 Y HA 0.399 4.946 4.550 -0.006 0.000 0.333 40 Y C 0.566 176.469 175.900 0.005 0.000 1.186 40 Y CA 0.007 58.020 58.100 -0.145 0.000 1.381 40 Y CB 0.550 38.913 38.460 -0.162 0.000 1.273 40 Y HN 0.531 nan 8.280 nan 0.000 0.546 41 V N 3.020 122.518 119.914 -0.694 0.000 2.939 41 V HA 0.131 4.247 4.120 -0.007 0.000 0.228 41 V C 0.054 175.778 176.094 -0.616 0.000 1.162 41 V CA 0.358 62.403 62.300 -0.426 0.000 1.222 41 V CB 0.454 32.142 31.823 -0.224 0.000 1.053 41 V HN 0.811 nan 8.190 nan 0.000 0.504 42 c N -1.161 116.935 118.600 -0.839 0.000 3.332 42 c HA 0.767 5.333 4.570 -0.007 0.000 0.329 42 c C 0.566 174.458 174.090 -0.330 0.000 1.434 42 c CA -0.543 55.488 56.329 -0.497 0.000 1.314 42 c CB 1.055 43.338 42.510 -0.377 0.000 1.664 42 c HN 0.612 nan 8.230 nan 0.000 0.457 43 G N -0.458 108.348 108.800 0.009 0.000 2.535 43 G HA2 0.750 4.706 3.960 -0.007 0.000 0.303 43 G HA3 0.750 4.706 3.960 -0.007 0.000 0.303 43 G C -0.280 174.549 174.900 -0.119 0.000 1.237 43 G CA 0.277 45.396 45.100 0.033 0.000 0.986 43 G HN 1.422 nan 8.290 nan 0.000 0.494 44 G N -1.868 106.749 108.800 -0.305 0.000 2.495 44 G HA2 0.542 4.498 3.960 -0.007 0.000 0.294 44 G HA3 0.542 4.498 3.960 -0.007 0.000 0.294 44 G C -1.386 173.450 174.900 -0.106 0.000 1.397 44 G CA -0.289 44.742 45.100 -0.116 0.000 0.790 44 G HN 0.928 nan 8.290 nan 0.000 0.486 45 S N -0.832 114.891 115.700 0.039 0.000 2.547 45 S HA 0.507 4.973 4.470 -0.007 0.000 0.281 45 S C -1.037 173.635 174.600 0.121 0.000 1.118 45 S CA -0.511 57.773 58.200 0.141 0.000 0.947 45 S CB 1.810 65.117 63.200 0.178 0.000 1.053 45 S HN 0.787 nan 8.310 nan 0.000 0.482 46 L N 4.754 126.072 121.223 0.158 0.000 2.342 46 L HA 0.423 4.759 4.340 -0.007 0.000 0.285 46 L C 0.715 177.662 176.870 0.127 0.000 1.095 46 L CA 0.107 55.017 54.840 0.117 0.000 0.843 46 L CB -0.142 41.983 42.059 0.110 0.000 1.201 46 L HN 0.814 nan 8.230 nan 0.000 0.445 47 I N 1.051 121.690 120.570 0.114 0.000 3.603 47 I HA 0.290 4.456 4.170 -0.007 0.000 0.297 47 I C 0.443 176.616 176.117 0.094 0.000 1.269 47 I CA 0.250 61.603 61.300 0.088 0.000 1.361 47 I CB -0.138 37.903 38.000 0.070 0.000 1.063 47 I HN 0.609 nan 8.210 nan 0.000 0.448 48 S N -0.898 114.879 115.700 0.128 0.000 2.567 48 S HA 0.478 4.944 4.470 -0.007 0.000 0.270 48 S C -2.506 172.152 174.600 0.097 0.000 1.152 48 S CA -0.917 57.361 58.200 0.130 0.000 0.835 48 S CB 1.480 64.796 63.200 0.192 0.000 1.115 48 S HN -0.238 nan 8.310 nan 0.000 0.459 49 P HA -0.024 nan 4.420 nan 0.000 0.217 49 P C 0.729 177.978 177.300 -0.085 0.000 1.148 49 P CA 1.341 64.444 63.100 0.005 0.000 0.834 49 P CB -0.131 31.586 31.700 0.028 0.000 0.783 50 c N -5.208 113.353 118.600 -0.064 0.000 3.038 50 c HA 0.254 4.820 4.570 -0.007 0.000 0.279 50 c C 0.307 174.110 174.090 -0.478 0.000 1.276 50 c CA -0.614 55.542 56.329 -0.288 0.000 1.697 50 c CB -1.389 40.923 42.510 -0.329 0.000 2.032 50 c HN 0.192 nan 8.230 nan 0.000 0.636 51 W N -0.037 121.202 121.300 -0.101 0.000 2.739 51 W HA 0.635 5.292 4.660 -0.006 0.000 0.331 51 W C -0.805 175.668 176.519 -0.076 0.000 1.049 51 W CA -0.534 56.760 57.345 -0.085 0.000 1.234 51 W CB 1.018 30.446 29.460 -0.054 0.000 1.404 51 W HN -0.354 nan 8.180 nan 0.000 0.477 52 V N 5.070 125.080 119.914 0.160 0.000 2.555 52 V HA 0.471 4.587 4.120 -0.007 0.000 0.302 52 V C -0.509 175.667 176.094 0.137 0.000 1.038 52 V CA -1.170 61.184 62.300 0.090 0.000 0.887 52 V CB 1.854 33.674 31.823 -0.004 0.000 0.991 52 V HN 0.515 nan 8.190 nan 0.000 0.434 53 I N 3.517 124.160 120.570 0.121 0.000 2.404 53 I HA 0.675 4.841 4.170 -0.007 0.000 0.293 53 I C 0.174 176.356 176.117 0.107 0.000 0.992 53 I CA 0.600 61.978 61.300 0.130 0.000 1.149 53 I CB 1.754 39.829 38.000 0.125 0.000 1.315 53 I HN 0.775 nan 8.210 nan 0.000 0.446 54 S N 4.797 120.573 115.700 0.126 0.000 3.359 54 S HA 0.867 5.333 4.470 -0.007 0.000 0.323 54 S C -1.219 173.452 174.600 0.117 0.000 1.143 54 S CA -0.190 58.089 58.200 0.133 0.000 0.989 54 S CB 1.344 64.677 63.200 0.221 0.000 1.375 54 S HN 0.754 nan 8.310 nan 0.000 0.728 55 A N 0.626 123.518 122.820 0.119 0.000 2.342 55 A HA 0.619 4.935 4.320 -0.007 0.000 0.323 55 A C 0.668 178.304 177.584 0.087 0.000 1.125 55 A CA -0.266 51.807 52.037 0.060 0.000 0.785 55 A CB 0.950 19.963 19.000 0.022 0.000 1.221 55 A HN 0.685 nan 8.150 nan 0.000 0.463 56 T N 0.417 114.985 114.554 0.023 0.000 2.833 56 T HA -0.142 4.204 4.350 -0.007 0.000 0.269 56 T C 1.612 176.146 174.700 -0.276 0.000 1.054 56 T CA 2.017 64.067 62.100 -0.084 0.000 1.135 56 T CB -0.519 68.189 68.868 -0.267 0.000 0.869 56 T HN 0.825 nan 8.240 nan 0.000 0.466 57 H N -0.321 118.526 119.070 -0.371 0.000 2.431 57 H HA -0.153 4.399 4.556 -0.006 0.000 0.297 57 H C 1.944 177.122 175.328 -0.249 0.000 1.115 57 H CA 1.279 57.191 56.048 -0.226 0.000 1.277 57 H CB -0.102 29.658 29.762 -0.004 0.000 1.372 57 H HN 0.387 nan 8.280 nan 0.000 0.516 58 c N 0.291 118.643 118.600 -0.413 0.000 2.432 58 c HA 0.013 4.579 4.570 -0.007 0.000 0.280 58 c C 0.639 174.232 174.090 -0.829 0.000 1.353 58 c CA 0.104 55.959 56.329 -0.790 0.000 1.766 58 c CB -1.053 40.714 42.510 -1.237 0.000 1.924 58 c HN 0.269 nan 8.230 nan 0.000 0.509 59 F N 0.199 120.069 119.950 -0.134 0.000 2.613 59 F HA 0.563 5.086 4.527 -0.007 0.000 0.342 59 F C -1.791 173.991 175.800 -0.030 0.000 1.066 59 F CA -1.730 56.216 58.000 -0.090 0.000 1.002 59 F CB -0.141 38.717 39.000 -0.238 0.000 1.319 59 F HN -0.234 nan 8.300 nan 0.000 0.495 60 P HA 0.270 nan 4.420 nan 0.000 0.372 60 P C -0.802 176.607 177.300 0.181 0.000 1.372 60 P CA -0.276 62.935 63.100 0.184 0.000 1.527 60 P CB 0.901 32.669 31.700 0.115 0.000 1.689 61 K N 0.260 120.797 120.400 0.227 0.000 2.362 61 K HA 0.157 4.473 4.320 -0.007 0.000 0.245 61 K C 0.911 177.670 176.600 0.264 0.000 1.040 61 K CA -0.475 55.913 56.287 0.168 0.000 0.961 61 K CB 0.327 32.880 32.500 0.090 0.000 1.252 61 K HN -0.308 nan 8.250 nan 0.000 0.503 62 E N 0.464 120.722 120.200 0.097 0.000 3.729 62 E HA -0.304 4.042 4.350 -0.007 0.000 0.234 62 E C 0.316 176.925 176.600 0.014 0.000 0.708 62 E CA 2.132 58.560 56.400 0.047 0.000 0.924 62 E CB -0.627 29.086 29.700 0.021 0.000 1.497 62 E HN 0.589 nan 8.360 nan 0.000 0.422 63 D N -1.187 119.188 120.400 -0.042 0.000 2.328 63 D HA 0.019 4.655 4.640 -0.007 0.000 0.226 63 D C -0.250 175.816 176.300 -0.389 0.000 1.066 63 D CA 0.382 54.246 54.000 -0.226 0.000 0.861 63 D CB -0.036 40.567 40.800 -0.330 0.000 0.912 63 D HN 0.301 nan 8.370 nan 0.000 0.521 64 Y N -0.192 120.151 120.300 0.071 0.000 2.446 64 Y HA 0.504 5.050 4.550 -0.007 0.000 0.338 64 Y C 0.423 176.373 175.900 0.085 0.000 1.055 64 Y CA -0.848 57.315 58.100 0.104 0.000 1.101 64 Y CB 1.881 40.413 38.460 0.121 0.000 1.221 64 Y HN -0.323 nan 8.280 nan 0.000 0.460 65 I N 2.754 123.501 120.570 0.294 0.000 2.545 65 I HA 0.481 4.647 4.170 -0.007 0.000 0.292 65 I C -1.265 175.010 176.117 0.264 0.000 1.040 65 I CA -1.059 60.349 61.300 0.180 0.000 1.068 65 I CB 1.983 40.052 38.000 0.116 0.000 1.251 65 I HN 0.214 nan 8.210 nan 0.000 0.424 66 V N 6.084 126.091 119.914 0.155 0.000 2.495 66 V HA 0.406 4.522 4.120 -0.007 0.000 0.298 66 V C -1.109 175.098 176.094 0.189 0.000 1.031 66 V CA -0.665 61.770 62.300 0.226 0.000 0.871 66 V CB 1.646 33.558 31.823 0.149 0.000 0.988 66 V HN 0.423 nan 8.190 nan 0.000 0.432 67 Y N 4.559 125.069 120.300 0.351 0.000 2.377 67 Y HA 0.700 5.247 4.550 -0.006 0.000 0.339 67 Y C -0.042 176.046 175.900 0.314 0.000 1.011 67 Y CA -0.546 57.752 58.100 0.331 0.000 1.093 67 Y CB 1.843 40.498 38.460 0.324 0.000 1.201 67 Y HN 0.426 nan 8.280 nan 0.000 0.455 68 L N 1.656 123.167 121.223 0.479 0.000 2.354 68 L HA 0.611 4.947 4.340 -0.007 0.000 0.269 68 L C 0.674 177.737 176.870 0.321 0.000 1.005 68 L CA -0.875 54.179 54.840 0.356 0.000 0.819 68 L CB 2.066 44.326 42.059 0.335 0.000 1.311 68 L HN 0.895 nan 8.230 nan 0.000 0.423 69 G N 1.600 110.549 108.800 0.247 0.000 2.176 69 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.252 69 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.252 69 G C -0.036 174.983 174.900 0.198 0.000 1.024 69 G CA 0.269 45.481 45.100 0.187 0.000 0.755 69 G HN 0.596 nan 8.290 nan 0.000 0.507 70 R N -0.231 120.430 120.500 0.269 0.000 2.338 70 R HA 0.687 5.023 4.340 -0.007 0.000 0.317 70 R C 1.205 177.685 176.300 0.299 0.000 0.968 70 R CA 0.129 56.386 56.100 0.262 0.000 0.849 70 R CB 0.949 31.436 30.300 0.312 0.000 1.128 70 R HN 0.022 nan 8.270 nan 0.000 0.448 71 S N 3.061 118.888 115.700 0.212 0.000 2.497 71 S HA 0.257 4.723 4.470 -0.007 0.000 0.218 71 S C 0.077 174.870 174.600 0.322 0.000 1.023 71 S CA 0.091 58.405 58.200 0.190 0.000 0.913 71 S CB 0.247 63.493 63.200 0.075 0.000 0.800 71 S HN 0.522 nan 8.310 nan 0.000 0.505 72 R N 0.248 120.903 120.500 0.258 0.000 2.778 72 R HA 0.464 4.800 4.340 -0.007 0.000 0.277 72 R C 0.533 176.782 176.300 -0.086 0.000 0.977 72 R CA -0.562 55.633 56.100 0.158 0.000 0.950 72 R CB 1.179 31.500 30.300 0.035 0.000 1.165 72 R HN 0.044 nan 8.270 nan 0.000 0.474 73 L N 1.116 122.154 121.223 -0.309 0.000 1.961 73 L HA -0.149 4.187 4.340 -0.007 0.000 0.210 73 L C 0.898 177.680 176.870 -0.148 0.000 1.072 73 L CA 1.574 56.120 54.840 -0.490 0.000 0.749 73 L CB -0.058 41.735 42.059 -0.444 0.000 0.889 73 L HN 0.645 nan 8.230 nan 0.000 0.432 74 N N -0.744 117.890 118.700 -0.109 0.000 2.203 74 N HA 0.055 4.791 4.740 -0.007 0.000 0.207 74 N C -0.151 175.293 175.510 -0.110 0.000 1.130 74 N CA 0.157 53.155 53.050 -0.087 0.000 0.861 74 N CB 0.841 39.301 38.487 -0.044 0.000 1.005 74 N HN 0.244 nan 8.380 nan 0.000 0.507 75 S N -0.162 115.470 115.700 -0.114 0.000 2.600 75 S HA 0.454 4.920 4.470 -0.007 0.000 0.300 75 S C -0.198 174.333 174.600 -0.115 0.000 1.087 75 S CA -0.982 57.160 58.200 -0.097 0.000 0.965 75 S CB 1.963 65.126 63.200 -0.061 0.000 1.089 75 S HN -0.058 nan 8.310 nan 0.000 0.496 76 N N 1.012 119.657 118.700 -0.091 0.000 2.424 76 N HA 0.408 5.144 4.740 -0.007 0.000 0.257 76 N C -0.738 174.754 175.510 -0.030 0.000 1.250 76 N CA 0.180 53.185 53.050 -0.073 0.000 0.946 76 N CB 0.787 39.250 38.487 -0.041 0.000 1.175 76 N HN 0.699 nan 8.380 nan 0.000 0.477 77 T N 0.479 115.032 114.554 -0.002 0.000 2.937 77 T HA 0.136 4.482 4.350 -0.007 0.000 0.297 77 T C -0.298 174.424 174.700 0.036 0.000 0.991 77 T CA -0.831 61.283 62.100 0.023 0.000 0.990 77 T CB 1.421 70.319 68.868 0.049 0.000 0.991 77 T HN 0.414 nan 8.240 nan 0.000 0.440 78 Q N 1.586 121.402 119.800 0.026 0.000 2.315 78 Q HA 0.412 4.748 4.340 -0.007 0.000 0.289 78 Q C 1.100 177.124 176.000 0.041 0.000 1.044 78 Q CA 0.536 56.356 55.803 0.028 0.000 0.920 78 Q CB 0.120 28.869 28.738 0.018 0.000 1.214 78 Q HN 1.012 nan 8.270 nan 0.000 0.392 79 G N 1.541 110.367 108.800 0.044 0.000 2.213 79 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.236 79 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.236 79 G C -0.017 174.931 174.900 0.081 0.000 0.991 79 G CA 0.192 45.325 45.100 0.054 0.000 0.629 79 G HN 0.984 nan 8.290 nan 0.000 0.517 80 E N 0.820 121.079 120.200 0.098 0.000 2.408 80 E HA 0.548 4.894 4.350 -0.007 0.000 0.259 80 E C 0.012 176.690 176.600 0.131 0.000 1.110 80 E CA -0.157 56.337 56.400 0.157 0.000 0.929 80 E CB 0.489 30.305 29.700 0.194 0.000 0.971 80 E HN 0.148 nan 8.360 nan 0.000 0.438 81 M N 1.923 121.617 119.600 0.158 0.000 2.386 81 M HA 0.312 4.788 4.480 -0.007 0.000 0.293 81 M C -0.727 175.452 176.300 -0.202 0.000 1.120 81 M CA -0.721 54.542 55.300 -0.061 0.000 0.909 81 M CB 1.765 34.320 32.600 -0.075 0.000 1.661 81 M HN 0.626 nan 8.290 nan 0.000 0.452 82 K N 2.100 122.194 120.400 -0.510 0.000 2.159 82 K HA 0.760 5.076 4.320 -0.007 0.000 0.266 82 K C -1.758 174.370 176.600 -0.788 0.000 0.975 82 K CA -0.117 55.752 56.287 -0.697 0.000 0.865 82 K CB 1.080 33.219 32.500 -0.602 0.000 1.087 82 K HN 0.482 nan 8.250 nan 0.000 0.446 83 F N 1.360 121.149 119.950 -0.269 0.000 2.588 83 F HA 0.348 4.872 4.527 -0.005 0.000 0.314 83 F C 0.276 175.999 175.800 -0.128 0.000 1.069 83 F CA -0.968 56.939 58.000 -0.154 0.000 0.931 83 F CB 1.798 40.732 39.000 -0.111 0.000 1.260 83 F HN 0.376 nan 8.300 nan 0.000 0.465 84 E N 0.718 120.976 120.200 0.097 0.000 2.254 84 E HA 0.493 4.839 4.350 -0.007 0.000 0.261 84 E C -1.050 175.573 176.600 0.039 0.000 1.051 84 E CA -0.703 55.723 56.400 0.043 0.000 0.902 84 E CB 2.341 32.046 29.700 0.008 0.000 1.168 84 E HN 0.233 nan 8.360 nan 0.000 0.423 85 V N 1.947 121.872 119.914 0.018 0.000 2.311 85 V HA 0.058 4.174 4.120 -0.007 0.000 0.275 85 V C 1.385 177.441 176.094 -0.063 0.000 1.022 85 V CA -0.108 62.168 62.300 -0.041 0.000 0.830 85 V CB 1.083 32.887 31.823 -0.031 0.000 1.012 85 V HN 0.715 nan 8.190 nan 0.000 0.452 86 E N 4.419 124.549 120.200 -0.116 0.000 2.112 86 E HA -0.023 4.323 4.350 -0.007 0.000 0.190 86 E C 0.707 177.241 176.600 -0.111 0.000 0.979 86 E CA 0.614 56.946 56.400 -0.113 0.000 0.814 86 E CB 0.308 29.914 29.700 -0.155 0.000 0.762 86 E HN 0.777 nan 8.360 nan 0.000 0.460 87 N N -0.291 118.316 118.700 -0.154 0.000 2.369 87 N HA 0.212 4.949 4.740 -0.007 0.000 0.287 87 N C -2.157 173.285 175.510 -0.114 0.000 1.067 87 N CA -0.551 52.437 53.050 -0.103 0.000 0.888 87 N CB 1.393 39.837 38.487 -0.071 0.000 1.616 87 N HN -0.048 nan 8.380 nan 0.000 0.482 88 L N 5.623 126.785 121.223 -0.101 0.000 2.295 88 L HA 0.584 4.920 4.340 -0.007 0.000 0.281 88 L C -1.274 175.538 176.870 -0.097 0.000 1.018 88 L CA -0.377 54.353 54.840 -0.183 0.000 0.841 88 L CB 0.781 42.689 42.059 -0.253 0.000 1.218 88 L HN 0.478 nan 8.230 nan 0.000 0.424 89 I N 6.499 127.036 120.570 -0.056 0.000 2.330 89 I HA 0.303 4.469 4.170 -0.007 0.000 0.286 89 I C -0.488 175.667 176.117 0.063 0.000 1.025 89 I CA -0.367 60.925 61.300 -0.013 0.000 1.197 89 I CB 0.821 38.777 38.000 -0.074 0.000 1.358 89 I HN 0.431 nan 8.210 nan 0.000 0.467 90 L N 5.241 126.509 121.223 0.075 0.000 2.343 90 L HA 0.385 4.721 4.340 -0.007 0.000 0.275 90 L C 0.155 177.170 176.870 0.242 0.000 1.056 90 L CA -0.829 54.090 54.840 0.131 0.000 0.804 90 L CB 1.062 43.163 42.059 0.070 0.000 1.203 90 L HN 0.524 nan 8.230 nan 0.000 0.440 91 H N 2.042 121.186 119.070 0.124 0.000 2.848 91 H HA -0.012 4.540 4.556 -0.007 0.000 0.317 91 H C 0.925 176.350 175.328 0.162 0.000 1.046 91 H CA 0.295 56.400 56.048 0.096 0.000 1.470 91 H CB 0.953 30.534 29.762 -0.302 0.000 1.483 91 H HN 0.513 nan 8.280 nan 0.000 0.548 92 K N 3.034 123.555 120.400 0.203 0.000 2.152 92 K HA -0.143 4.173 4.320 -0.007 0.000 0.206 92 K C 0.142 176.927 176.600 0.309 0.000 1.048 92 K CA 1.604 58.030 56.287 0.231 0.000 0.933 92 K CB 0.251 32.847 32.500 0.161 0.000 0.721 92 K HN 0.704 nan 8.250 nan 0.000 0.447 93 D N 0.163 120.868 120.400 0.508 0.000 2.395 93 D HA -0.044 4.592 4.640 -0.007 0.000 0.226 93 D C -0.482 175.939 176.300 0.202 0.000 1.146 93 D CA -0.103 54.086 54.000 0.314 0.000 0.830 93 D CB -0.243 40.725 40.800 0.279 0.000 0.958 93 D HN 0.216 nan 8.370 nan 0.000 0.501 94 Y N 2.513 122.889 120.300 0.128 0.000 2.497 94 Y HA 0.180 4.726 4.550 -0.006 0.000 0.334 94 Y C 0.240 176.157 175.900 0.028 0.000 1.199 94 Y CA -0.255 57.868 58.100 0.039 0.000 1.425 94 Y CB 0.553 39.050 38.460 0.062 0.000 1.291 94 Y HN -0.093 nan 8.280 nan 0.000 0.562 95 S N 3.966 119.169 115.700 -0.828 0.000 2.543 95 S HA 0.880 5.346 4.470 -0.007 0.000 0.274 95 S C -1.410 172.708 174.600 -0.804 0.000 1.149 95 S CA -0.576 57.245 58.200 -0.631 0.000 0.866 95 S CB 1.024 64.059 63.200 -0.274 0.000 1.111 95 S HN 1.210 nan 8.310 nan 0.000 0.457 96 A N 1.957 124.384 122.820 -0.656 0.000 2.384 96 A HA 0.801 5.117 4.320 -0.007 0.000 0.312 96 A C 1.000 178.276 177.584 -0.514 0.000 1.113 96 A CA -1.206 50.347 52.037 -0.805 0.000 0.779 96 A CB 0.514 19.001 19.000 -0.855 0.000 1.307 96 A HN 1.055 nan 8.150 nan 0.000 0.436 97 L N 0.707 121.727 121.223 -0.339 0.000 2.113 97 L HA -0.280 4.056 4.340 -0.007 0.000 0.221 97 L C 1.875 178.151 176.870 -0.989 0.000 1.084 97 L CA 1.755 56.353 54.840 -0.402 0.000 0.787 97 L CB -0.765 41.156 42.059 -0.230 0.000 0.893 97 L HN 0.812 nan 8.230 nan 0.000 0.440 98 A N -0.406 121.567 122.820 -1.413 0.000 2.477 98 A HA 0.137 4.453 4.320 -0.007 0.000 0.246 98 A C -0.216 176.484 177.584 -1.474 0.000 1.078 98 A CA 0.113 50.933 52.037 -2.029 0.000 0.770 98 A CB -0.151 18.048 19.000 -1.336 0.000 1.011 98 A HN 0.301 nan 8.150 nan 0.000 0.494 99 H N 2.387 120.585 119.070 -1.453 0.000 2.646 99 H HA 0.263 4.815 4.556 -0.006 0.000 0.328 99 H C -0.691 174.266 175.328 -0.619 0.000 0.998 99 H CA -0.451 55.121 56.048 -0.793 0.000 1.225 99 H CB 0.830 30.337 29.762 -0.425 0.000 1.457 99 H HN 0.768 nan 8.280 nan 0.000 0.505 100 H N 2.655 121.519 119.070 -0.343 0.000 2.472 100 H HA 0.052 4.604 4.556 -0.006 0.000 0.335 100 H C 0.587 175.819 175.328 -0.159 0.000 1.136 100 H CA -0.532 55.405 56.048 -0.184 0.000 1.264 100 H CB 1.144 30.784 29.762 -0.204 0.000 1.486 100 H HN 0.686 nan 8.280 nan 0.000 0.517 101 N N 1.621 120.331 118.700 0.017 0.000 2.716 101 N HA -0.204 4.532 4.740 -0.007 0.000 0.250 101 N C -0.528 174.844 175.510 -0.230 0.000 1.033 101 N CA 0.676 53.566 53.050 -0.267 0.000 0.727 101 N CB -0.931 37.203 38.487 -0.589 0.000 0.950 101 N HN 0.629 nan 8.380 nan 0.000 0.541 102 D N 1.142 121.498 120.400 -0.074 0.000 2.508 102 D HA 0.426 5.062 4.640 -0.007 0.000 0.224 102 D C 0.062 176.272 176.300 -0.149 0.000 1.171 102 D CA 0.090 54.141 54.000 0.085 0.000 1.006 102 D CB -0.189 40.726 40.800 0.191 0.000 1.073 102 D HN 0.464 nan 8.370 nan 0.000 0.513 103 I N 1.008 121.424 120.570 -0.257 0.000 2.775 103 I HA 0.634 4.800 4.170 -0.007 0.000 0.295 103 I C -1.887 174.129 176.117 -0.168 0.000 1.287 103 I CA -0.558 60.550 61.300 -0.321 0.000 1.029 103 I CB 1.721 39.273 38.000 -0.748 0.000 1.282 103 I HN 0.269 nan 8.210 nan 0.000 0.426 104 A N 7.116 129.966 122.820 0.049 0.000 2.572 104 A HA 0.843 5.159 4.320 -0.007 0.000 0.295 104 A C -2.143 175.584 177.584 0.238 0.000 1.072 104 A CA -0.542 51.615 52.037 0.200 0.000 0.691 104 A CB 1.877 20.968 19.000 0.152 0.000 1.291 104 A HN 0.617 nan 8.150 nan 0.000 0.404 105 L N 0.956 122.316 121.223 0.229 0.000 2.365 105 L HA 0.616 4.952 4.340 -0.007 0.000 0.273 105 L C -1.473 175.480 176.870 0.139 0.000 1.000 105 L CA -0.733 54.237 54.840 0.216 0.000 0.819 105 L CB 1.892 44.053 42.059 0.169 0.000 1.284 105 L HN 0.576 nan 8.230 nan 0.000 0.418 106 L N 3.781 125.080 121.223 0.127 0.000 2.343 106 L HA 0.408 4.744 4.340 -0.007 0.000 0.278 106 L C -0.168 176.587 176.870 -0.191 0.000 0.996 106 L CA -0.169 54.621 54.840 -0.083 0.000 0.831 106 L CB 1.590 43.537 42.059 -0.187 0.000 1.232 106 L HN 0.391 nan 8.230 nan 0.000 0.413 107 K N 4.880 124.995 120.400 -0.476 0.000 2.276 107 K HA 0.584 4.900 4.320 -0.007 0.000 0.285 107 K C -0.443 175.843 176.600 -0.523 0.000 1.062 107 K CA -0.403 55.295 56.287 -0.982 0.000 0.918 107 K CB 0.641 32.387 32.500 -1.257 0.000 1.055 107 K HN 0.668 nan 8.250 nan 0.000 0.477 108 I N 1.466 121.745 120.570 -0.485 0.000 2.707 108 I HA 0.656 4.822 4.170 -0.007 0.000 0.309 108 I C -0.598 175.408 176.117 -0.184 0.000 1.001 108 I CA -1.063 60.061 61.300 -0.294 0.000 1.129 108 I CB 1.774 39.532 38.000 -0.404 0.000 1.308 108 I HN 0.726 nan 8.210 nan 0.000 0.466 109 R N 1.974 122.507 120.500 0.054 0.000 2.728 109 R HA 0.533 4.870 4.340 -0.007 0.000 0.274 109 R C -1.075 175.366 176.300 0.236 0.000 1.030 109 R CA -1.129 55.060 56.100 0.148 0.000 0.876 109 R CB 0.766 31.068 30.300 0.003 0.000 1.259 109 R HN 0.710 nan 8.270 nan 0.000 0.468 110 R N -0.033 120.488 120.500 0.036 0.000 2.305 110 R HA -0.234 4.102 4.340 -0.007 0.000 0.303 110 R C -0.247 176.137 176.300 0.140 0.000 0.969 110 R CA 1.202 57.339 56.100 0.063 0.000 1.020 110 R CB -0.459 29.874 30.300 0.055 0.000 0.784 110 R HN 0.610 nan 8.270 nan 0.000 0.428 111 c N 0.358 119.022 118.600 0.108 0.000 2.478 111 c HA 0.597 5.163 4.570 -0.007 0.000 0.379 111 c C 0.956 175.163 174.090 0.194 0.000 1.470 111 c CA -0.343 56.038 56.329 0.086 0.000 2.066 111 c CB 0.917 43.409 42.510 -0.031 0.000 2.001 111 c HN 0.853 nan 8.230 nan 0.000 0.550 112 A N 1.041 123.876 122.820 0.025 0.000 2.498 112 A HA 0.352 4.668 4.320 -0.007 0.000 0.239 112 A C -0.236 177.430 177.584 0.137 0.000 1.068 112 A CA 0.339 52.462 52.037 0.144 0.000 0.766 112 A CB 0.104 19.072 19.000 -0.053 0.000 1.003 112 A HN 0.772 nan 8.150 nan 0.000 0.497 113 Q N 1.904 121.806 119.800 0.169 0.000 2.347 113 Q HA 0.377 4.713 4.340 -0.007 0.000 0.262 113 Q C -2.493 173.569 176.000 0.104 0.000 0.980 113 Q CA -1.853 54.017 55.803 0.111 0.000 0.867 113 Q CB 0.932 29.728 28.738 0.096 0.000 1.242 113 Q HN 0.469 nan 8.270 nan 0.000 0.453 114 P HA 0.033 nan 4.420 nan 0.000 0.266 114 P C -0.378 176.967 177.300 0.076 0.000 1.195 114 P CA 0.397 63.548 63.100 0.084 0.000 0.768 114 P CB 0.769 32.514 31.700 0.075 0.000 0.838 115 S N 1.252 116.998 115.700 0.076 0.000 2.800 115 S HA 0.392 4.858 4.470 -0.007 0.000 0.293 115 S C 0.740 175.375 174.600 0.058 0.000 1.209 115 S CA -0.919 57.319 58.200 0.063 0.000 0.884 115 S CB 1.245 64.484 63.200 0.064 0.000 1.244 115 S HN 0.292 nan 8.310 nan 0.000 0.540 116 R N 0.181 120.708 120.500 0.045 0.000 2.189 116 R HA 0.014 4.350 4.340 -0.007 0.000 0.218 116 R C 1.538 177.853 176.300 0.025 0.000 1.074 116 R CA 1.812 57.933 56.100 0.034 0.000 0.991 116 R CB -0.519 29.796 30.300 0.026 0.000 0.883 116 R HN 0.868 nan 8.270 nan 0.000 0.457 117 T N -3.034 111.542 114.554 0.037 0.000 3.023 117 T HA 0.313 4.659 4.350 -0.007 0.000 0.253 117 T C 0.701 175.434 174.700 0.055 0.000 1.038 117 T CA -0.189 61.931 62.100 0.033 0.000 0.962 117 T CB 0.337 69.235 68.868 0.049 0.000 1.018 117 T HN -0.029 nan 8.240 nan 0.000 0.521 118 I N 1.749 122.365 120.570 0.077 0.000 2.476 118 I HA 0.435 4.601 4.170 -0.007 0.000 0.281 118 I C -1.006 175.179 176.117 0.114 0.000 1.040 118 I CA -0.641 60.723 61.300 0.106 0.000 1.094 118 I CB 1.733 39.813 38.000 0.134 0.000 1.219 118 I HN 0.097 nan 8.210 nan 0.000 0.450 119 Q N 3.308 123.195 119.800 0.145 0.000 2.421 119 Q HA 0.497 4.833 4.340 -0.007 0.000 0.280 119 Q C -0.502 175.657 176.000 0.265 0.000 1.085 119 Q CA -0.957 54.961 55.803 0.191 0.000 0.807 119 Q CB 3.254 32.127 28.738 0.224 0.000 1.405 119 Q HN 0.675 nan 8.270 nan 0.000 0.419 120 T N -1.433 113.248 114.554 0.212 0.000 2.899 120 T HA 0.688 5.034 4.350 -0.007 0.000 0.284 120 T C -0.021 174.781 174.700 0.169 0.000 1.004 120 T CA -0.628 61.585 62.100 0.188 0.000 1.043 120 T CB 0.361 69.295 68.868 0.110 0.000 1.013 120 T HN 0.364 nan 8.240 nan 0.000 0.518 121 I N -0.348 120.258 120.570 0.061 0.000 2.493 121 I HA 0.560 4.726 4.170 -0.007 0.000 0.298 121 I C 0.194 176.242 176.117 -0.116 0.000 0.998 121 I CA -1.224 59.975 61.300 -0.167 0.000 1.137 121 I CB 1.388 39.077 38.000 -0.518 0.000 1.310 121 I HN 0.566 nan 8.210 nan 0.000 0.445 122 S N 4.690 120.308 115.700 -0.137 0.000 2.564 122 S HA 0.531 4.997 4.470 -0.007 0.000 0.278 122 S C 0.090 174.637 174.600 -0.088 0.000 1.333 122 S CA -0.549 57.599 58.200 -0.085 0.000 1.048 122 S CB 0.329 63.484 63.200 -0.075 0.000 0.900 122 S HN 0.436 nan 8.310 nan 0.000 0.505 123 L N 3.392 124.585 121.223 -0.050 0.000 2.421 123 L HA 0.401 4.737 4.340 -0.007 0.000 0.263 123 L C -1.979 174.871 176.870 -0.033 0.000 1.122 123 L CA -1.998 52.822 54.840 -0.032 0.000 0.804 123 L CB 0.244 42.297 42.059 -0.011 0.000 1.150 123 L HN 0.400 nan 8.230 nan 0.000 0.457 124 P HA 0.207 nan 4.420 nan 0.000 0.277 124 P C -1.031 176.256 177.300 -0.022 0.000 1.271 124 P CA -0.515 62.575 63.100 -0.018 0.000 0.795 124 P CB 0.699 32.402 31.700 0.006 0.000 1.101 125 S N 0.136 115.821 115.700 -0.025 0.000 2.672 125 S HA 0.360 4.826 4.470 -0.007 0.000 0.276 125 S C 0.282 174.846 174.600 -0.060 0.000 1.207 125 S CA -0.552 57.625 58.200 -0.037 0.000 1.002 125 S CB 0.108 63.293 63.200 -0.025 0.000 0.998 125 S HN 0.320 nan 8.310 nan 0.000 0.542 126 M N 2.495 122.030 119.600 -0.109 0.000 2.409 126 M HA -0.007 4.469 4.480 -0.007 0.000 0.376 126 M C -0.044 176.168 176.300 -0.147 0.000 1.631 126 M CA 1.038 56.189 55.300 -0.249 0.000 0.987 126 M CB -1.629 30.820 32.600 -0.252 0.000 2.090 126 M HN 0.829 nan 8.290 nan 0.000 0.474 127 Y N -0.291 119.968 120.300 -0.069 0.000 4.705 127 Y HA -0.327 4.219 4.550 -0.006 0.000 0.226 127 Y C 0.561 176.464 175.900 0.006 0.000 1.039 127 Y CA 0.484 58.551 58.100 -0.055 0.000 1.968 127 Y CB -1.681 36.714 38.460 -0.109 0.000 1.614 127 Y HN 0.715 nan 8.280 nan 0.000 0.619 128 N N 2.121 120.882 118.700 0.102 0.000 2.558 128 N HA 0.182 4.918 4.740 -0.007 0.000 0.233 128 N C -1.198 174.330 175.510 0.031 0.000 1.038 128 N CA -0.194 52.888 53.050 0.053 0.000 0.934 128 N CB 0.432 38.929 38.487 0.018 0.000 1.175 128 N HN 0.098 nan 8.380 nan 0.000 0.512 129 D N 2.298 122.707 120.400 0.016 0.000 2.299 129 D HA 0.422 5.058 4.640 -0.007 0.000 0.243 129 D C -2.223 174.007 176.300 -0.117 0.000 0.982 129 D CA -1.307 52.672 54.000 -0.036 0.000 0.924 129 D CB 1.334 42.121 40.800 -0.022 0.000 1.238 129 D HN 0.326 nan 8.370 nan 0.000 0.484 130 P HA 0.061 nan 4.420 nan 0.000 0.269 130 P C -0.103 177.035 177.300 -0.270 0.000 1.215 130 P CA -0.339 62.669 63.100 -0.153 0.000 0.780 130 P CB 0.580 32.209 31.700 -0.118 0.000 0.898 131 Q N 1.079 120.752 119.800 -0.212 0.000 2.392 131 Q HA 0.149 4.485 4.340 -0.007 0.000 0.262 131 Q C -0.097 175.766 176.000 -0.228 0.000 1.003 131 Q CA 0.325 55.979 55.803 -0.249 0.000 0.888 131 Q CB 0.082 28.758 28.738 -0.104 0.000 1.260 131 Q HN 0.415 nan 8.270 nan 0.000 0.435 132 F N 0.044 119.992 119.950 -0.004 0.000 2.538 132 F HA 0.239 4.762 4.527 -0.007 0.000 0.371 132 F C 1.550 177.334 175.800 -0.026 0.000 1.087 132 F CA 1.170 59.160 58.000 -0.018 0.000 1.250 132 F CB 0.561 39.554 39.000 -0.012 0.000 1.110 132 F HN 0.809 nan 8.300 nan 0.000 0.570 133 G N 1.507 110.400 108.800 0.156 0.000 2.211 133 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.201 133 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.201 133 G C 0.118 175.027 174.900 0.016 0.000 0.997 133 G CA -0.336 44.801 45.100 0.060 0.000 0.652 133 G HN 0.626 nan 8.290 nan 0.000 0.500 134 T N 2.290 116.849 114.554 0.008 0.000 2.901 134 T HA 0.502 4.848 4.350 -0.007 0.000 0.301 134 T C 0.643 175.323 174.700 -0.033 0.000 1.012 134 T CA 0.610 62.696 62.100 -0.024 0.000 1.135 134 T CB 1.379 70.219 68.868 -0.047 0.000 0.936 134 T HN 0.268 nan 8.240 nan 0.000 0.539 135 S N 1.915 117.592 115.700 -0.039 0.000 2.523 135 S HA 0.420 4.886 4.470 -0.007 0.000 0.275 135 S C -0.005 174.563 174.600 -0.054 0.000 1.281 135 S CA -0.741 57.431 58.200 -0.048 0.000 1.050 135 S CB 0.051 63.226 63.200 -0.041 0.000 0.937 135 S HN 0.781 nan 8.310 nan 0.000 0.492 136 c N 2.025 120.584 118.600 -0.069 0.000 3.080 136 c HA 0.681 5.247 4.570 -0.007 0.000 0.307 136 c C -0.278 173.770 174.090 -0.070 0.000 1.311 136 c CA -1.048 55.234 56.329 -0.079 0.000 1.533 136 c CB 1.581 44.017 42.510 -0.123 0.000 1.970 136 c HN 0.968 nan 8.230 nan 0.000 0.467 137 E N 1.335 121.507 120.200 -0.047 0.000 2.227 137 E HA 0.820 5.166 4.350 -0.007 0.000 0.268 137 E C -1.238 175.358 176.600 -0.007 0.000 0.907 137 E CA -0.538 55.851 56.400 -0.019 0.000 0.786 137 E CB 1.603 31.320 29.700 0.028 0.000 1.191 137 E HN 0.731 nan 8.360 nan 0.000 0.411 138 I N -1.051 119.518 120.570 -0.003 0.000 2.740 138 I HA 0.664 4.830 4.170 -0.007 0.000 0.303 138 I C -0.893 175.222 176.117 -0.003 0.000 1.044 138 I CA -0.776 60.545 61.300 0.036 0.000 1.064 138 I CB 2.456 40.503 38.000 0.079 0.000 1.249 138 I HN 0.446 nan 8.210 nan 0.000 0.433 139 T N 2.357 116.911 114.554 -0.001 0.000 2.909 139 T HA 0.868 5.214 4.350 -0.007 0.000 0.299 139 T C -0.242 174.292 174.700 -0.275 0.000 1.073 139 T CA -0.758 61.216 62.100 -0.211 0.000 0.999 139 T CB 1.919 70.607 68.868 -0.299 0.000 1.098 139 T HN 1.252 nan 8.240 nan 0.000 0.477 140 G N 0.070 108.561 108.800 -0.514 0.000 2.368 140 G HA2 0.475 4.431 3.960 -0.007 0.000 0.293 140 G HA3 0.475 4.431 3.960 -0.007 0.000 0.293 140 G C -1.326 173.281 174.900 -0.489 0.000 1.467 140 G CA -0.712 44.161 45.100 -0.379 0.000 0.804 140 G HN 0.507 nan 8.290 nan 0.000 0.535 141 F N 1.380 121.187 119.950 -0.239 0.000 2.647 141 F HA 0.395 4.918 4.527 -0.007 0.000 0.300 141 F C 1.762 177.277 175.800 -0.476 0.000 1.106 141 F CA 0.003 57.766 58.000 -0.396 0.000 1.313 141 F CB 0.737 39.278 39.000 -0.766 0.000 1.007 141 F HN 0.648 nan 8.300 nan 0.000 0.536 142 G N 0.434 109.106 108.800 -0.212 0.000 2.683 142 G HA2 0.111 4.067 3.960 -0.007 0.000 0.260 142 G HA3 0.111 4.067 3.960 -0.007 0.000 0.260 142 G C -0.018 174.838 174.900 -0.075 0.000 1.238 142 G CA -0.650 44.282 45.100 -0.280 0.000 0.934 142 G HN 0.125 nan 8.290 nan 0.000 0.534 143 K N -0.216 120.230 120.400 0.077 0.000 2.469 143 K HA 0.018 4.334 4.320 -0.007 0.000 0.274 143 K C 1.093 177.729 176.600 0.061 0.000 0.983 143 K CA 0.446 56.826 56.287 0.156 0.000 0.974 143 K CB 0.850 33.461 32.500 0.185 0.000 0.913 143 K HN 0.604 nan 8.250 nan 0.000 0.493 144 E N 1.330 121.562 120.200 0.054 0.000 2.340 144 E HA -0.017 4.329 4.350 -0.007 0.000 0.194 144 E C -0.415 176.195 176.600 0.016 0.000 0.996 144 E CA 0.430 56.835 56.400 0.008 0.000 0.869 144 E CB 0.256 29.961 29.700 0.008 0.000 0.835 144 E HN 0.495 nan 8.360 nan 0.000 0.493 145 N N -1.144 117.580 118.700 0.039 0.000 2.331 145 N HA 0.125 4.861 4.740 -0.007 0.000 0.280 145 N C -0.256 175.289 175.510 0.059 0.000 1.155 145 N CA -0.267 52.807 53.050 0.041 0.000 0.822 145 N CB 2.014 40.524 38.487 0.038 0.000 1.619 145 N HN -0.252 nan 8.380 nan 0.000 0.476 146 S N -0.547 115.187 115.700 0.057 0.000 2.419 146 S HA -0.159 4.307 4.470 -0.007 0.000 0.233 146 S C 1.790 176.435 174.600 0.076 0.000 1.016 146 S CA 1.720 59.961 58.200 0.067 0.000 0.974 146 S CB -0.369 62.865 63.200 0.057 0.000 0.786 146 S HN 0.846 nan 8.310 nan 0.000 0.492 147 T N -0.471 114.125 114.554 0.071 0.000 3.113 147 T HA 0.069 4.415 4.350 -0.007 0.000 0.256 147 T C 0.146 174.916 174.700 0.116 0.000 1.131 147 T CA -0.014 62.136 62.100 0.085 0.000 1.074 147 T CB -0.209 68.701 68.868 0.071 0.000 0.944 147 T HN 0.043 nan 8.240 nan 0.000 0.516 148 D N 1.644 122.099 120.400 0.092 0.000 2.339 148 D HA 0.210 4.846 4.640 -0.007 0.000 0.245 148 D C 0.462 176.822 176.300 0.100 0.000 1.115 148 D CA -0.319 53.715 54.000 0.057 0.000 0.917 148 D CB 0.754 41.560 40.800 0.010 0.000 1.192 148 D HN 0.560 nan 8.370 nan 0.000 0.428 149 Y N -0.878 119.423 120.300 0.001 0.000 2.527 149 Y HA 0.430 4.976 4.550 -0.007 0.000 0.247 149 Y C -0.214 175.615 175.900 -0.118 0.000 1.138 149 Y CA -0.559 57.514 58.100 -0.044 0.000 1.228 149 Y CB 0.135 38.573 38.460 -0.036 0.000 1.252 149 Y HN 0.063 nan 8.280 nan 0.000 0.531 150 L N 0.623 121.540 121.223 -0.511 0.000 2.333 150 L HA 0.471 4.807 4.340 -0.007 0.000 0.269 150 L C -1.080 175.699 176.870 -0.152 0.000 1.010 150 L CA -1.404 53.187 54.840 -0.415 0.000 0.818 150 L CB 1.409 43.184 42.059 -0.473 0.000 1.306 150 L HN -0.118 nan 8.230 nan 0.000 0.430 151 Y N 1.113 121.372 120.300 -0.068 0.000 2.376 151 Y HA 0.396 4.941 4.550 -0.008 0.000 0.325 151 Y C -1.834 174.056 175.900 -0.017 0.000 1.199 151 Y CA -3.118 54.965 58.100 -0.028 0.000 1.206 151 Y CB 0.004 38.441 38.460 -0.037 0.000 1.229 151 Y HN 0.310 nan 8.280 nan 0.000 0.480 152 P HA 0.020 nan 4.420 nan 0.000 0.272 152 P C 0.089 177.501 177.300 0.187 0.000 1.223 152 P CA -0.064 63.158 63.100 0.203 0.000 0.784 152 P CB 1.337 33.208 31.700 0.284 0.000 0.923 153 E N 0.648 120.917 120.200 0.114 0.000 2.299 153 E HA -0.093 4.253 4.350 -0.007 0.000 0.193 153 E C 0.500 177.190 176.600 0.150 0.000 0.998 153 E CA 0.929 57.364 56.400 0.058 0.000 0.851 153 E CB 0.060 29.752 29.700 -0.015 0.000 0.795 153 E HN 0.349 nan 8.360 nan 0.000 0.492 154 Q N 0.079 119.993 119.800 0.190 0.000 2.309 154 Q HA 0.373 4.709 4.340 -0.007 0.000 0.264 154 Q C -1.246 174.904 176.000 0.251 0.000 1.008 154 Q CA -0.918 55.006 55.803 0.202 0.000 0.853 154 Q CB 1.229 29.916 28.738 -0.086 0.000 1.314 154 Q HN 0.214 nan 8.270 nan 0.000 0.448 155 L N 2.893 124.095 121.223 -0.035 0.000 2.514 155 L HA 0.181 4.517 4.340 -0.007 0.000 0.280 155 L C -0.803 175.888 176.870 -0.299 0.000 1.223 155 L CA 1.215 55.657 54.840 -0.662 0.000 0.864 155 L CB 0.222 41.825 42.059 -0.760 0.000 1.118 155 L HN 0.670 nan 8.230 nan 0.000 0.494 156 K N 5.048 125.192 120.400 -0.428 0.000 2.400 156 K HA 0.796 5.112 4.320 -0.007 0.000 0.246 156 K C -1.071 175.334 176.600 -0.325 0.000 0.995 156 K CA -0.868 55.227 56.287 -0.318 0.000 0.840 156 K CB 2.206 34.501 32.500 -0.341 0.000 1.293 156 K HN 0.699 nan 8.250 nan 0.000 0.445 157 M N -1.739 117.713 119.600 -0.246 0.000 2.578 157 M HA 0.573 5.049 4.480 -0.007 0.000 0.276 157 M C -0.901 175.314 176.300 -0.141 0.000 1.245 157 M CA -0.571 54.620 55.300 -0.181 0.000 0.871 157 M CB 2.420 34.930 32.600 -0.150 0.000 1.722 157 M HN 0.468 nan 8.290 nan 0.000 0.473 158 T N 0.250 114.746 114.554 -0.096 0.000 2.769 158 T HA 0.753 5.099 4.350 -0.007 0.000 0.306 158 T C -1.954 172.713 174.700 -0.056 0.000 1.400 158 T CA -0.571 61.482 62.100 -0.079 0.000 1.007 158 T CB 1.962 70.782 68.868 -0.079 0.000 1.392 158 T HN 0.713 nan 8.240 nan 0.000 0.500 159 V N 3.182 123.062 119.914 -0.056 0.000 2.448 159 V HA 0.769 4.885 4.120 -0.007 0.000 0.295 159 V C 0.071 176.127 176.094 -0.063 0.000 1.025 159 V CA -0.525 61.743 62.300 -0.054 0.000 0.859 159 V CB 1.188 32.982 31.823 -0.049 0.000 0.988 159 V HN 0.824 nan 8.190 nan 0.000 0.431 160 V N 2.217 122.090 119.914 -0.069 0.000 3.074 160 V HA 0.717 4.833 4.120 -0.007 0.000 0.314 160 V C -0.682 175.361 176.094 -0.085 0.000 1.117 160 V CA -1.149 61.103 62.300 -0.079 0.000 1.014 160 V CB 2.206 33.998 31.823 -0.052 0.000 1.057 160 V HN 0.746 nan 8.190 nan 0.000 0.438 161 K N 1.775 122.120 120.400 -0.091 0.000 2.182 161 K HA 0.608 4.924 4.320 -0.007 0.000 0.262 161 K C -1.263 175.316 176.600 -0.035 0.000 0.957 161 K CA -0.857 55.389 56.287 -0.067 0.000 0.842 161 K CB 1.890 34.343 32.500 -0.079 0.000 1.099 161 K HN 0.535 nan 8.250 nan 0.000 0.438 162 L N 3.938 125.167 121.223 0.010 0.000 2.462 162 L HA 0.182 4.518 4.340 -0.007 0.000 0.272 162 L C -0.175 176.779 176.870 0.141 0.000 1.166 162 L CA 0.647 55.546 54.840 0.099 0.000 0.880 162 L CB 0.133 42.288 42.059 0.160 0.000 1.142 162 L HN 0.471 nan 8.230 nan 0.000 0.473 163 I N 2.653 123.251 120.570 0.046 0.000 2.412 163 I HA 0.285 4.451 4.170 -0.007 0.000 0.296 163 I C 0.497 176.275 176.117 -0.566 0.000 0.987 163 I CA -0.650 60.577 61.300 -0.122 0.000 1.180 163 I CB 1.804 39.770 38.000 -0.056 0.000 1.340 163 I HN 0.709 nan 8.210 nan 0.000 0.455 164 S N 4.417 119.617 115.700 -0.834 0.000 2.576 164 S HA 0.071 4.537 4.470 -0.007 0.000 0.272 164 S C 1.128 175.210 174.600 -0.864 0.000 1.352 164 S CA -0.179 57.104 58.200 -1.528 0.000 1.021 164 S CB 0.598 63.363 63.200 -0.725 0.000 0.887 164 S HN 0.578 nan 8.310 nan 0.000 0.542 165 H N 1.342 120.005 119.070 -0.677 0.000 2.387 165 H HA -0.051 4.501 4.556 -0.006 0.000 0.299 165 H C 2.401 177.620 175.328 -0.181 0.000 1.090 165 H CA 1.861 57.754 56.048 -0.258 0.000 1.332 165 H CB -0.107 29.596 29.762 -0.098 0.000 1.386 165 H HN 0.689 nan 8.280 nan 0.000 0.516 166 R N 1.285 121.736 120.500 -0.081 0.000 2.091 166 R HA -0.148 4.188 4.340 -0.007 0.000 0.238 166 R C 2.177 178.385 176.300 -0.153 0.000 1.136 166 R CA 1.706 57.759 56.100 -0.079 0.000 0.959 166 R CB -0.079 30.179 30.300 -0.070 0.000 0.856 166 R HN 0.425 nan 8.270 nan 0.000 0.437 167 E N -0.427 119.626 120.200 -0.246 0.000 2.072 167 E HA -0.186 4.160 4.350 -0.007 0.000 0.190 167 E C 1.858 178.144 176.600 -0.524 0.000 0.982 167 E CA 1.151 57.318 56.400 -0.389 0.000 0.803 167 E CB -0.157 29.322 29.700 -0.370 0.000 0.755 167 E HN 0.391 nan 8.360 nan 0.000 0.453 168 c N 1.018 119.448 118.600 -0.282 0.000 2.456 168 c HA 0.005 4.571 4.570 -0.007 0.000 0.279 168 c C 1.764 175.895 174.090 0.068 0.000 1.427 168 c CA 0.306 56.602 56.329 -0.054 0.000 1.778 168 c CB -0.896 41.626 42.510 0.019 0.000 1.842 168 c HN 0.405 nan 8.230 nan 0.000 0.531 169 Q N -0.131 119.673 119.800 0.006 0.000 3.207 169 Q HA 0.087 4.423 4.340 -0.007 0.000 0.335 169 Q C 0.782 176.811 176.000 0.048 0.000 1.374 169 Q CA -0.153 55.697 55.803 0.078 0.000 1.023 169 Q CB -0.505 28.275 28.738 0.071 0.000 1.576 169 Q HN 0.694 nan 8.270 nan 0.000 0.515 170 H N -0.171 118.951 119.070 0.087 0.000 2.655 170 H HA -0.347 4.205 4.556 -0.007 0.000 0.273 170 H C 0.020 175.331 175.328 -0.029 0.000 1.019 170 H CA 1.772 57.841 56.048 0.034 0.000 0.968 170 H CB -0.149 29.627 29.762 0.023 0.000 1.280 170 H HN 0.547 nan 8.280 nan 0.000 0.472 171 Y N -1.199 119.051 120.300 -0.083 0.000 2.858 171 Y HA 0.002 4.549 4.550 -0.006 0.000 0.196 171 Y C 1.670 177.349 175.900 -0.369 0.000 0.925 171 Y CA 0.585 58.506 58.100 -0.298 0.000 1.172 171 Y CB -0.453 37.894 38.460 -0.190 0.000 1.050 171 Y HN -0.076 nan 8.280 nan 0.000 0.460 172 Y N -0.267 120.194 120.300 0.268 0.000 2.500 172 Y HA 0.386 4.932 4.550 -0.007 0.000 0.246 172 Y C 1.239 177.239 175.900 0.168 0.000 1.146 172 Y CA -0.221 58.004 58.100 0.210 0.000 1.230 172 Y CB 0.224 38.844 38.460 0.267 0.000 1.214 172 Y HN 0.509 nan 8.280 nan 0.000 0.526 173 G N 0.523 109.478 108.800 0.259 0.000 2.582 173 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.288 173 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.288 173 G C 1.204 176.209 174.900 0.175 0.000 1.247 173 G CA 0.477 45.680 45.100 0.172 0.000 0.972 173 G HN 0.206 nan 8.290 nan 0.000 0.557 174 S N 0.913 116.691 115.700 0.129 0.000 2.603 174 S HA 0.077 4.543 4.470 -0.007 0.000 0.229 174 S C 1.829 176.511 174.600 0.136 0.000 0.972 174 S CA 1.506 59.775 58.200 0.115 0.000 0.935 174 S CB -0.096 63.147 63.200 0.072 0.000 0.769 174 S HN 0.565 nan 8.310 nan 0.000 0.536 175 E N 1.105 121.407 120.200 0.171 0.000 2.152 175 E HA -0.059 4.287 4.350 -0.007 0.000 0.192 175 E C 0.700 177.436 176.600 0.227 0.000 0.983 175 E CA 0.583 57.072 56.400 0.148 0.000 0.818 175 E CB -0.068 29.703 29.700 0.119 0.000 0.758 175 E HN 0.465 nan 8.360 nan 0.000 0.467 176 V N 0.696 120.797 119.914 0.312 0.000 2.546 176 V HA 0.307 4.423 4.120 -0.007 0.000 0.284 176 V C 0.237 176.493 176.094 0.269 0.000 1.050 176 V CA -0.644 61.857 62.300 0.334 0.000 0.981 176 V CB 1.113 33.115 31.823 0.298 0.000 0.990 176 V HN 0.069 nan 8.190 nan 0.000 0.474 177 T N 0.261 114.976 114.554 0.268 0.000 2.919 177 T HA 0.429 4.775 4.350 -0.007 0.000 0.282 177 T C 1.149 175.961 174.700 0.187 0.000 1.020 177 T CA 0.134 62.352 62.100 0.197 0.000 0.994 177 T CB 1.317 70.296 68.868 0.185 0.000 1.180 177 T HN 1.029 nan 8.240 nan 0.000 0.566 178 T N -2.018 112.536 114.554 0.000 0.000 3.072 178 T HA 0.089 4.435 4.350 -0.007 0.000 0.266 178 T C 1.192 175.822 174.700 -0.117 0.000 1.127 178 T CA 0.451 62.430 62.100 -0.202 0.000 1.107 178 T CB -0.422 68.320 68.868 -0.209 0.000 0.910 178 T HN 0.655 nan 8.240 nan 0.000 0.513 179 K N 0.349 120.760 120.400 0.017 0.000 2.458 179 K HA 0.348 4.664 4.320 -0.007 0.000 0.194 179 K C 0.127 176.831 176.600 0.174 0.000 1.024 179 K CA 0.132 56.434 56.287 0.025 0.000 1.108 179 K CB 0.025 32.596 32.500 0.120 0.000 0.846 179 K HN 0.468 nan 8.250 nan 0.000 0.518 180 M N 0.731 120.458 119.600 0.212 0.000 2.619 180 M HA 0.443 4.919 4.480 -0.007 0.000 0.297 180 M C -1.051 175.365 176.300 0.192 0.000 1.229 180 M CA -0.810 54.618 55.300 0.214 0.000 0.860 180 M CB 2.330 35.056 32.600 0.210 0.000 1.741 180 M HN -0.165 nan 8.290 nan 0.000 0.462 181 L N 0.695 121.988 121.223 0.117 0.000 2.386 181 L HA 0.625 4.961 4.340 -0.007 0.000 0.271 181 L C -1.329 175.582 176.870 0.069 0.000 0.993 181 L CA -0.783 54.091 54.840 0.057 0.000 0.819 181 L CB 2.337 44.475 42.059 0.131 0.000 1.294 181 L HN 0.759 nan 8.230 nan 0.000 0.414 182 c N 2.312 120.900 118.600 -0.019 0.000 2.376 182 c HA 0.935 5.501 4.570 -0.007 0.000 0.335 182 c C 0.339 174.490 174.090 0.102 0.000 1.229 182 c CA -0.498 55.865 56.329 0.056 0.000 1.867 182 c CB 0.932 43.454 42.510 0.020 0.000 2.319 182 c HN 0.875 nan 8.230 nan 0.000 0.515 183 A N 1.636 124.569 122.820 0.188 0.000 2.520 183 A HA 0.989 5.305 4.320 -0.007 0.000 0.298 183 A C -0.527 177.128 177.584 0.118 0.000 1.051 183 A CA 0.318 52.419 52.037 0.107 0.000 0.690 183 A CB 1.334 20.329 19.000 -0.008 0.000 1.281 183 A HN 1.679 nan 8.150 nan 0.000 0.402 184 A N 0.234 123.046 122.820 -0.013 0.000 4.812 184 A HA 0.623 4.939 4.320 -0.007 0.000 0.246 184 A C 0.378 177.801 177.584 -0.270 0.000 0.986 184 A CA 0.427 52.398 52.037 -0.109 0.000 0.616 184 A CB -0.641 18.262 19.000 -0.161 0.000 1.826 184 A HN 1.100 nan 8.150 nan 0.000 0.887 185 Q N -1.611 117.954 119.800 -0.391 0.000 2.011 185 Q HA -0.354 3.982 4.340 -0.007 0.000 0.190 185 Q C -0.515 175.480 176.000 -0.007 0.000 0.863 185 Q CA 2.226 57.938 55.803 -0.151 0.000 1.354 185 Q CB -1.105 27.596 28.738 -0.061 0.000 2.017 185 Q HN 0.785 nan 8.270 nan 0.000 0.556 186 W N -1.915 119.372 121.300 -0.021 0.000 4.849 186 W HA -0.296 4.360 4.660 -0.007 0.000 0.358 186 W C 0.941 177.444 176.519 -0.026 0.000 1.331 186 W CA 0.773 58.101 57.345 -0.030 0.000 0.844 186 W CB -1.524 27.909 29.460 -0.045 0.000 2.434 186 W HN 0.137 nan 8.180 nan 0.000 1.458 187 K N -1.221 119.231 120.400 0.088 0.000 2.335 187 K HA 0.155 4.471 4.320 -0.007 0.000 0.195 187 K C 1.004 177.619 176.600 0.026 0.000 1.058 187 K CA 0.872 57.191 56.287 0.054 0.000 0.988 187 K CB 0.827 33.336 32.500 0.016 0.000 0.880 187 K HN 0.083 nan 8.250 nan 0.000 0.513 188 T N 0.600 115.157 114.554 0.006 0.000 2.887 188 T HA 0.427 4.773 4.350 -0.007 0.000 0.288 188 T C -1.790 172.920 174.700 0.016 0.000 1.021 188 T CA -0.487 61.608 62.100 -0.008 0.000 1.000 188 T CB 1.560 70.403 68.868 -0.041 0.000 1.034 188 T HN 0.046 nan 8.240 nan 0.000 0.467 189 D N 0.282 120.694 120.400 0.020 0.000 2.808 189 D HA 0.314 4.950 4.640 -0.007 0.000 0.294 189 D C -0.817 175.506 176.300 0.038 0.000 1.278 189 D CA -0.252 53.779 54.000 0.051 0.000 0.756 189 D CB 1.271 42.118 40.800 0.079 0.000 1.271 189 D HN 0.611 nan 8.370 nan 0.000 0.425 190 S N -0.426 115.306 115.700 0.054 0.000 2.652 190 S HA 0.760 5.226 4.470 -0.007 0.000 0.270 190 S C 0.096 174.705 174.600 0.015 0.000 1.243 190 S CA -0.464 57.755 58.200 0.031 0.000 0.999 190 S CB 1.474 64.695 63.200 0.035 0.000 0.973 190 S HN 0.697 nan 8.310 nan 0.000 0.544 191 c N 0.042 118.649 118.600 0.012 0.000 3.316 191 c HA 0.538 5.104 4.570 -0.007 0.000 0.360 191 c C -1.175 172.938 174.090 0.038 0.000 1.560 191 c CA -0.503 55.845 56.329 0.031 0.000 1.229 191 c CB 0.998 43.535 42.510 0.045 0.000 1.823 191 c HN 1.012 nan 8.230 nan 0.000 0.440 192 Q N 0.598 120.444 119.800 0.077 0.000 2.283 192 Q HA 0.404 4.740 4.340 -0.007 0.000 0.301 192 Q C 0.975 177.031 176.000 0.094 0.000 1.063 192 Q CA 2.247 58.114 55.803 0.107 0.000 0.952 192 Q CB 0.181 29.017 28.738 0.164 0.000 1.166 192 Q HN 1.499 nan 8.270 nan 0.000 0.381 193 G N 2.616 111.434 108.800 0.029 0.000 2.213 193 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.226 193 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.226 193 G C 0.436 175.297 174.900 -0.065 0.000 0.992 193 G CA 0.138 45.141 45.100 -0.161 0.000 0.632 193 G HN 0.639 nan 8.290 nan 0.000 0.511 194 D N 0.591 120.982 120.400 -0.015 0.000 2.354 194 D HA 0.193 4.829 4.640 -0.007 0.000 0.209 194 D C 1.480 177.820 176.300 0.067 0.000 1.015 194 D CA 0.874 54.903 54.000 0.050 0.000 0.867 194 D CB 0.400 41.217 40.800 0.029 0.000 0.933 194 D HN 0.410 nan 8.370 nan 0.000 0.520 195 S N -0.596 115.107 115.700 0.006 0.000 2.561 195 S HA 0.203 4.669 4.470 -0.007 0.000 0.294 195 S C 1.550 176.149 174.600 -0.002 0.000 1.294 195 S CA 1.196 59.386 58.200 -0.017 0.000 1.055 195 S CB 0.437 63.587 63.200 -0.084 0.000 0.819 195 S HN 0.494 nan 8.310 nan 0.000 0.503 196 G N 3.054 111.869 108.800 0.025 0.000 2.284 196 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.247 196 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.247 196 G C 0.645 175.609 174.900 0.105 0.000 1.012 196 G CA 0.315 45.440 45.100 0.042 0.000 0.618 196 G HN 1.362 nan 8.290 nan 0.000 0.521 197 G N 1.151 110.058 108.800 0.177 0.000 2.667 197 G HA2 0.546 4.502 3.960 -0.007 0.000 0.250 197 G HA3 0.546 4.502 3.960 -0.007 0.000 0.250 197 G C -1.877 173.185 174.900 0.270 0.000 1.212 197 G CA -0.033 45.249 45.100 0.304 0.000 0.874 197 G HN 0.423 nan 8.290 nan 0.000 0.561 198 P HA 0.300 nan 4.420 nan 0.000 0.286 198 P C -1.051 176.343 177.300 0.156 0.000 1.261 198 P CA -0.644 62.591 63.100 0.226 0.000 0.821 198 P CB 2.034 33.898 31.700 0.272 0.000 1.013 199 L N 4.107 125.352 121.223 0.038 0.000 2.295 199 L HA 0.369 4.705 4.340 -0.007 0.000 0.281 199 L C -1.078 175.731 176.870 -0.101 0.000 1.018 199 L CA -0.594 54.167 54.840 -0.132 0.000 0.841 199 L CB 0.953 42.760 42.059 -0.421 0.000 1.218 199 L HN 0.033 nan 8.230 nan 0.000 0.424 200 V N 4.419 124.293 119.914 -0.067 0.000 2.435 200 V HA 0.529 4.645 4.120 -0.007 0.000 0.290 200 V C -0.292 175.745 176.094 -0.096 0.000 1.030 200 V CA -0.378 61.859 62.300 -0.104 0.000 0.881 200 V CB 1.390 33.158 31.823 -0.093 0.000 0.983 200 V HN 0.895 nan 8.190 nan 0.000 0.445 201 c N 2.656 121.189 118.600 -0.113 0.000 2.563 201 c HA 0.534 5.100 4.570 -0.007 0.000 0.314 201 c C 0.606 174.645 174.090 -0.085 0.000 1.199 201 c CA -0.781 55.495 56.329 -0.089 0.000 1.564 201 c CB 1.651 44.107 42.510 -0.089 0.000 2.173 201 c HN 0.811 nan 8.230 nan 0.000 0.485 202 S N 2.402 118.065 115.700 -0.061 0.000 2.405 202 S HA 0.444 4.910 4.470 -0.007 0.000 0.291 202 S C -0.621 173.948 174.600 -0.051 0.000 1.137 202 S CA -0.217 57.953 58.200 -0.051 0.000 1.061 202 S CB -0.382 62.800 63.200 -0.030 0.000 1.001 202 S HN 0.626 nan 8.310 nan 0.000 0.507 203 L N 5.469 126.658 121.223 -0.056 0.000 2.294 203 L HA 0.389 4.726 4.340 -0.007 0.000 0.283 203 L C 0.043 176.889 176.870 -0.040 0.000 1.015 203 L CA -0.350 54.460 54.840 -0.050 0.000 0.831 203 L CB 0.759 42.785 42.059 -0.055 0.000 1.217 203 L HN 0.833 nan 8.230 nan 0.000 0.420 204 Q N 3.231 123.011 119.800 -0.033 0.000 2.452 204 Q HA -0.215 4.121 4.340 -0.007 0.000 0.318 204 Q C 0.840 176.827 176.000 -0.022 0.000 1.386 204 Q CA 0.768 56.556 55.803 -0.025 0.000 0.872 204 Q CB -1.469 27.255 28.738 -0.024 0.000 1.151 204 Q HN 1.140 nan 8.270 nan 0.000 0.417 205 G N 0.020 108.808 108.800 -0.021 0.000 2.221 205 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.265 205 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.265 205 G C -0.144 174.746 174.900 -0.017 0.000 1.041 205 G CA 0.586 45.677 45.100 -0.015 0.000 0.807 205 G HN 0.449 nan 8.290 nan 0.000 0.502 206 R N -0.790 119.693 120.500 -0.029 0.000 2.535 206 R HA 0.445 4.781 4.340 -0.007 0.000 0.274 206 R C 0.124 176.383 176.300 -0.068 0.000 1.090 206 R CA -1.170 54.907 56.100 -0.039 0.000 0.930 206 R CB 0.481 30.758 30.300 -0.038 0.000 1.223 206 R HN 0.097 nan 8.270 nan 0.000 0.441 207 M N 3.216 122.761 119.600 -0.090 0.000 2.307 207 M HA 0.143 4.619 4.480 -0.007 0.000 0.346 207 M C -0.469 175.693 176.300 -0.231 0.000 1.552 207 M CA 0.730 55.926 55.300 -0.174 0.000 1.116 207 M CB 0.490 32.944 32.600 -0.244 0.000 1.889 207 M HN 0.525 nan 8.290 nan 0.000 0.460 208 T N 3.990 118.419 114.554 -0.209 0.000 2.863 208 T HA 0.427 4.774 4.350 -0.007 0.000 0.285 208 T C 0.049 174.627 174.700 -0.202 0.000 1.009 208 T CA -0.729 61.260 62.100 -0.184 0.000 0.989 208 T CB 2.060 70.862 68.868 -0.110 0.000 1.004 208 T HN 0.568 nan 8.240 nan 0.000 0.455 209 L N 3.590 124.702 121.223 -0.184 0.000 2.462 209 L HA 0.169 4.505 4.340 -0.007 0.000 0.283 209 L C 0.941 177.774 176.870 -0.062 0.000 1.166 209 L CA 0.249 55.006 54.840 -0.139 0.000 0.964 209 L CB -0.016 41.982 42.059 -0.102 0.000 1.294 209 L HN 0.823 nan 8.230 nan 0.000 0.449 210 T N 2.294 116.807 114.554 -0.067 0.000 2.978 210 T HA 0.137 4.483 4.350 -0.007 0.000 0.262 210 T C 0.715 175.419 174.700 0.007 0.000 1.063 210 T CA 0.776 62.856 62.100 -0.032 0.000 1.140 210 T CB 0.334 69.163 68.868 -0.065 0.000 0.886 210 T HN 0.721 nan 8.240 nan 0.000 0.470 211 G N -0.113 108.683 108.800 -0.006 0.000 2.682 211 G HA2 0.668 4.624 3.960 -0.007 0.000 0.290 211 G HA3 0.668 4.624 3.960 -0.007 0.000 0.290 211 G C -1.917 173.059 174.900 0.127 0.000 1.425 211 G CA -0.831 44.309 45.100 0.068 0.000 0.807 211 G HN 0.237 nan 8.290 nan 0.000 0.482 212 I N 0.628 121.322 120.570 0.207 0.000 2.466 212 I HA 0.280 4.446 4.170 -0.007 0.000 0.289 212 I C 0.077 176.351 176.117 0.262 0.000 1.026 212 I CA -1.058 60.360 61.300 0.197 0.000 1.078 212 I CB 2.302 40.356 38.000 0.090 0.000 1.249 212 I HN 0.171 nan 8.210 nan 0.000 0.429 213 V N 5.033 125.107 119.914 0.266 0.000 2.557 213 V HA -0.041 4.075 4.120 -0.007 0.000 0.301 213 V C 0.836 176.887 176.094 -0.071 0.000 1.026 213 V CA 0.852 63.170 62.300 0.029 0.000 1.137 213 V CB 0.757 32.629 31.823 0.081 0.000 0.917 213 V HN 0.991 nan 8.190 nan 0.000 0.484 214 S N 4.773 120.339 115.700 -0.223 0.000 3.429 214 S HA 0.338 4.804 4.470 -0.007 0.000 0.237 214 S C -0.097 174.503 174.600 0.000 0.000 1.037 214 S CA 0.025 58.195 58.200 -0.051 0.000 0.806 214 S CB 0.576 63.823 63.200 0.079 0.000 0.882 214 S HN 0.887 nan 8.310 nan 0.000 0.556 215 W N 0.141 121.271 121.300 -0.283 0.000 2.959 215 W HA 0.640 5.296 4.660 -0.007 0.000 0.358 215 W C -0.634 175.756 176.519 -0.216 0.000 1.228 215 W CA -0.546 56.654 57.345 -0.241 0.000 1.183 215 W CB 0.410 29.751 29.460 -0.199 0.000 1.467 215 W HN 0.680 nan 8.180 nan 0.000 0.578 216 G N 1.277 110.185 108.800 0.180 0.000 2.384 216 G HA2 0.380 4.336 3.960 -0.007 0.000 0.300 216 G HA3 0.380 4.336 3.960 -0.007 0.000 0.300 216 G C -1.862 173.188 174.900 0.250 0.000 1.582 216 G CA -1.095 44.042 45.100 0.061 0.000 0.875 216 G HN 0.717 nan 8.290 nan 0.000 0.628 220 c N -0.219 118.417 118.600 0.061 0.000 2.607 220 c HA 0.727 5.293 4.570 -0.007 0.000 0.350 220 c C 0.906 175.033 174.090 0.062 0.000 1.101 220 c CA 0.517 56.883 56.329 0.061 0.000 1.282 220 c CB 0.280 42.823 42.510 0.055 0.000 1.825 220 c HN 2.537 nan 8.230 nan 0.000 0.460 221 A N 2.915 125.787 122.820 0.087 0.000 2.872 221 A HA -0.177 4.139 4.320 -0.007 0.000 0.273 221 A C 0.357 178.002 177.584 0.103 0.000 1.442 221 A CA 1.481 53.590 52.037 0.119 0.000 0.801 221 A CB -1.992 17.060 19.000 0.086 0.000 1.031 221 A HN 0.834 nan 8.150 nan 0.000 0.582 222 L N -1.438 119.809 121.223 0.041 0.000 2.583 222 L HA 0.235 4.571 4.340 -0.007 0.000 0.165 222 L C 1.574 178.277 176.870 -0.278 0.000 1.560 222 L CA -0.030 54.762 54.840 -0.080 0.000 3.120 222 L CB -0.448 41.553 42.059 -0.096 0.000 2.974 222 L HN 0.394 nan 8.230 nan 0.000 0.955 223 D N 0.647 119.732 120.400 -2.191 0.000 3.198 223 D HA -0.193 4.443 4.640 -0.007 0.000 0.194 223 D C -0.102 175.406 176.300 -1.320 0.000 1.219 223 D CA 1.282 54.225 54.000 -1.761 0.000 0.742 223 D CB -0.648 39.462 40.800 -1.149 0.000 0.962 223 D HN 0.214 nan 8.370 nan 0.000 0.387 224 K N 0.079 119.959 120.400 -0.867 0.000 2.679 224 K HA 0.320 4.637 4.320 -0.007 0.000 0.188 224 K C -2.552 174.032 176.600 -0.027 0.000 1.055 224 K CA -1.601 54.393 56.287 -0.488 0.000 1.006 224 K CB 1.691 34.036 32.500 -0.257 0.000 1.317 224 K HN 0.028 nan 8.250 nan 0.000 0.584 225 P HA 0.045 nan 4.420 nan 0.000 0.272 225 P C 0.476 177.898 177.300 0.203 0.000 1.240 225 P CA -0.203 63.081 63.100 0.306 0.000 0.791 225 P CB 0.684 32.579 31.700 0.325 0.000 0.978 226 G N 0.261 109.120 108.800 0.098 0.000 2.432 226 G HA2 0.434 4.390 3.960 -0.007 0.000 0.257 226 G HA3 0.434 4.390 3.960 -0.007 0.000 0.257 226 G C -0.776 173.911 174.900 -0.355 0.000 1.238 226 G CA -0.277 44.726 45.100 -0.161 0.000 0.838 226 G HN 0.334 nan 8.290 nan 0.000 0.547 227 V N 2.065 121.487 119.914 -0.821 0.000 2.513 227 V HA 0.475 4.591 4.120 -0.007 0.000 0.299 227 V C -0.930 174.639 176.094 -0.876 0.000 1.035 227 V CA -0.692 61.071 62.300 -0.894 0.000 0.889 227 V CB 1.034 31.785 31.823 -1.787 0.000 0.988 227 V HN 0.633 nan 8.190 nan 0.000 0.440 228 Y N 0.558 120.717 120.300 -0.236 0.000 2.485 228 Y HA 0.484 5.029 4.550 -0.007 0.000 0.345 228 Y C 0.773 176.666 175.900 -0.012 0.000 0.998 228 Y CA -0.937 57.107 58.100 -0.092 0.000 1.059 228 Y CB 1.761 40.195 38.460 -0.044 0.000 1.234 228 Y HN 0.524 nan 8.280 nan 0.000 0.461 229 T N 3.073 117.720 114.554 0.156 0.000 2.799 229 T HA 0.115 4.461 4.350 -0.007 0.000 0.296 229 T C 0.289 175.103 174.700 0.190 0.000 0.947 229 T CA -0.414 61.765 62.100 0.132 0.000 1.141 229 T CB -0.077 68.777 68.868 -0.024 0.000 0.891 229 T HN 0.400 nan 8.240 nan 0.000 0.533 230 R N 3.939 124.595 120.500 0.260 0.000 2.387 230 R HA 0.142 4.478 4.340 -0.007 0.000 0.321 230 R C 1.101 177.625 176.300 0.373 0.000 1.174 230 R CA -0.260 55.987 56.100 0.244 0.000 1.002 230 R CB -0.218 30.149 30.300 0.112 0.000 1.028 230 R HN 0.529 nan 8.270 nan 0.000 0.482 231 V N 2.701 122.776 119.914 0.268 0.000 2.392 231 V HA -0.313 3.803 4.120 -0.007 0.000 0.249 231 V C 2.249 178.524 176.094 0.301 0.000 1.059 231 V CA 2.275 64.740 62.300 0.276 0.000 1.051 231 V CB -0.503 31.407 31.823 0.145 0.000 0.658 231 V HN 0.901 nan 8.190 nan 0.000 0.455 232 S N -0.130 115.723 115.700 0.254 0.000 2.440 232 S HA -0.262 4.204 4.470 -0.007 0.000 0.238 232 S C 1.625 176.306 174.600 0.135 0.000 1.010 232 S CA 1.729 60.041 58.200 0.185 0.000 0.972 232 S CB -0.625 62.696 63.200 0.201 0.000 0.774 232 S HN 0.735 nan 8.310 nan 0.000 0.501 233 H N -0.577 118.523 119.070 0.049 0.000 2.539 233 H HA 0.403 4.955 4.556 -0.007 0.000 0.269 233 H C 0.058 175.184 175.328 -0.336 0.000 0.980 233 H CA -0.266 55.702 56.048 -0.133 0.000 1.152 233 H CB -0.153 29.533 29.762 -0.126 0.000 1.407 233 H HN 0.543 nan 8.280 nan 0.000 0.564 234 F N -0.835 119.209 119.950 0.156 0.000 2.724 234 F HA 0.202 4.726 4.527 -0.006 0.000 0.310 234 F C 1.326 177.250 175.800 0.206 0.000 1.107 234 F CA -0.055 58.058 58.000 0.188 0.000 1.218 234 F CB 0.289 39.379 39.000 0.151 0.000 1.042 234 F HN 0.029 nan 8.300 nan 0.000 0.540 235 L N 0.741 122.081 121.223 0.194 0.000 2.042 235 L HA -0.155 4.181 4.340 -0.007 0.000 0.210 235 L C -0.427 176.504 176.870 0.103 0.000 1.076 235 L CA 1.628 56.532 54.840 0.107 0.000 0.749 235 L CB -1.646 40.401 42.059 -0.020 0.000 0.893 235 L HN 0.075 nan 8.230 nan 0.000 0.432 236 P HA -0.209 nan 4.420 nan 0.000 0.216 236 P C 1.211 178.604 177.300 0.156 0.000 1.153 236 P CA 1.272 64.416 63.100 0.074 0.000 0.848 236 P CB -0.082 31.653 31.700 0.057 0.000 0.787 237 W N 0.271 121.642 121.300 0.120 0.000 2.355 237 W HA -0.130 4.525 4.660 -0.007 0.000 0.309 237 W C 1.962 178.597 176.519 0.194 0.000 1.206 237 W CA 1.335 58.811 57.345 0.218 0.000 1.284 237 W CB -0.735 28.943 29.460 0.364 0.000 1.145 237 W HN -0.209 nan 8.180 nan 0.000 0.502 238 I N 0.495 121.278 120.570 0.354 0.000 2.142 238 I HA -0.340 3.826 4.170 -0.007 0.000 0.240 238 I C 2.574 178.585 176.117 -0.178 0.000 1.078 238 I CA 1.719 63.060 61.300 0.068 0.000 1.343 238 I CB -0.711 37.376 38.000 0.145 0.000 1.046 238 I HN -0.072 nan 8.210 nan 0.000 0.405 239 R N 0.661 121.097 120.500 -0.107 0.000 2.096 239 R HA -0.141 4.195 4.340 -0.007 0.000 0.235 239 R C 2.495 178.659 176.300 -0.227 0.000 1.127 239 R CA 1.804 57.805 56.100 -0.165 0.000 0.968 239 R CB -0.430 29.810 30.300 -0.099 0.000 0.861 239 R HN 0.489 nan 8.270 nan 0.000 0.440 240 S N -0.242 115.311 115.700 -0.244 0.000 2.453 240 S HA -0.088 4.378 4.470 -0.007 0.000 0.231 240 S C 1.508 175.783 174.600 -0.541 0.000 1.005 240 S CA 0.691 58.680 58.200 -0.351 0.000 0.949 240 S CB -0.181 62.809 63.200 -0.350 0.000 0.774 240 S HN 0.405 nan 8.310 nan 0.000 0.510 241 H N 1.078 119.836 119.070 -0.521 0.000 2.595 241 H HA 0.163 4.715 4.556 -0.006 0.000 0.265 241 H C 2.114 177.068 175.328 -0.623 0.000 0.953 241 H CA 1.472 57.177 56.048 -0.572 0.000 1.197 241 H CB 0.215 29.470 29.762 -0.844 0.000 1.438 241 H HN 0.723 nan 8.280 nan 0.000 0.531 242 T N -1.595 112.568 114.554 -0.653 0.000 3.054 242 T HA 0.049 4.395 4.350 -0.007 0.000 0.259 242 T C 1.824 176.311 174.700 -0.356 0.000 1.092 242 T CA 0.082 61.602 62.100 -0.966 0.000 1.121 242 T CB 0.330 68.519 68.868 -1.132 0.000 0.912 242 T HN 0.112 nan 8.240 nan 0.000 0.489 243 K N 0.920 121.179 120.400 -0.236 0.000 2.009 243 K HA 0.052 4.368 4.320 -0.007 0.000 0.210 243 K C 1.048 177.640 176.600 -0.013 0.000 1.049 243 K CA 1.378 57.602 56.287 -0.105 0.000 0.929 243 K CB 0.020 32.450 32.500 -0.117 0.000 0.714 243 K HN 0.560 nan 8.250 nan 0.000 0.440 244 E N 0.000 120.194 120.200 -0.011 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 244 E CA 0.000 56.428 56.400 0.047 0.000 0.976 244 E CB 0.000 29.714 29.700 0.024 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440