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 1w10_1_U 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 0.000 176.078 176.117 -0.065 0.000 1.063 16 I CA 0.000 61.260 61.300 -0.068 0.000 1.566 16 I CB 0.000 37.927 38.000 -0.122 0.000 1.214 17 I N 4.775 125.327 120.570 -0.030 0.000 2.416 17 I HA 0.503 4.669 4.170 -0.006 0.000 0.288 17 I C 1.303 177.391 176.117 -0.049 0.000 1.051 17 I CA 0.917 62.203 61.300 -0.023 0.000 1.375 17 I CB 0.318 38.325 38.000 0.013 0.000 1.407 17 I HN 0.891 nan 8.210 nan 0.000 0.516 18 G N 4.807 113.564 108.800 -0.071 0.000 2.539 18 G HA2 0.130 4.087 3.960 -0.006 0.000 0.256 18 G HA3 0.130 4.087 3.960 -0.006 0.000 0.256 18 G C 0.345 175.160 174.900 -0.143 0.000 1.233 18 G CA 0.111 45.158 45.100 -0.088 0.000 0.936 18 G HN 1.676 nan 8.290 nan 0.000 0.571 19 G N -1.320 107.405 108.800 -0.124 0.000 2.598 19 G HA2 0.246 4.202 3.960 -0.006 0.000 0.244 19 G HA3 0.246 4.202 3.960 -0.006 0.000 0.244 19 G C -0.218 174.559 174.900 -0.205 0.000 1.302 19 G CA 1.281 46.292 45.100 -0.149 0.000 0.903 19 G HN 1.770 nan 8.290 nan 0.000 0.575 20 E N -1.416 118.647 120.200 -0.229 0.000 2.429 20 E HA 0.582 4.928 4.350 -0.006 0.000 0.276 20 E C -0.960 175.465 176.600 -0.292 0.000 0.953 20 E CA -0.886 55.366 56.400 -0.246 0.000 0.787 20 E CB 1.616 31.254 29.700 -0.104 0.000 1.307 20 E HN 0.346 nan 8.360 nan 0.000 0.458 21 F N 0.798 120.708 119.950 -0.067 0.000 2.429 21 F HA 0.296 4.821 4.527 -0.002 0.000 0.348 21 F C 1.037 176.780 175.800 -0.094 0.000 1.109 21 F CA 0.534 58.484 58.000 -0.083 0.000 1.232 21 F CB 1.414 40.380 39.000 -0.057 0.000 1.157 21 F HN 0.252 nan 8.300 nan 0.000 0.564 22 T N 0.433 115.029 114.554 0.069 0.000 2.716 22 T HA 0.613 4.960 4.350 -0.006 0.000 0.286 22 T C -0.624 174.050 174.700 -0.043 0.000 1.052 22 T CA -0.515 61.570 62.100 -0.025 0.000 1.024 22 T CB 1.462 70.267 68.868 -0.105 0.000 1.349 22 T HN 0.718 nan 8.240 nan 0.000 0.525 23 T N -0.150 114.363 114.554 -0.069 0.000 2.932 23 T HA 0.518 4.864 4.350 -0.006 0.000 0.289 23 T C 1.063 175.701 174.700 -0.104 0.000 1.039 23 T CA -0.694 61.368 62.100 -0.063 0.000 1.024 23 T CB 1.226 70.070 68.868 -0.039 0.000 1.090 23 T HN 0.403 nan 8.240 nan 0.000 0.496 24 I N 0.854 121.381 120.570 -0.073 0.000 2.614 24 I HA -0.015 4.152 4.170 -0.006 0.000 0.258 24 I C 2.154 178.197 176.117 -0.124 0.000 1.189 24 I CA 1.294 62.542 61.300 -0.087 0.000 1.462 24 I CB -0.563 37.444 38.000 0.010 0.000 1.092 24 I HN 0.815 nan 8.210 nan 0.000 0.442 25 E N 0.067 120.216 120.200 -0.086 0.000 2.153 25 E HA -0.203 4.143 4.350 -0.006 0.000 0.194 25 E C 1.347 177.872 176.600 -0.126 0.000 0.988 25 E CA 1.149 57.501 56.400 -0.080 0.000 0.811 25 E CB -0.221 29.454 29.700 -0.042 0.000 0.746 25 E HN 0.519 nan 8.360 nan 0.000 0.466 26 N N 0.262 118.873 118.700 -0.148 0.000 2.422 26 N HA -0.023 4.714 4.740 -0.006 0.000 0.181 26 N C 0.072 175.385 175.510 -0.328 0.000 1.080 26 N CA 0.572 53.526 53.050 -0.161 0.000 0.893 26 N CB 0.583 39.009 38.487 -0.102 0.000 0.973 26 N HN 0.070 nan 8.380 nan 0.000 0.456 27 Q N -0.112 119.400 119.800 -0.480 0.000 2.805 27 Q HA 0.226 4.562 4.340 -0.006 0.000 0.360 27 Q C -2.069 173.377 176.000 -0.924 0.000 0.832 27 Q CA -1.177 54.090 55.803 -0.894 0.000 1.020 27 Q CB 1.447 29.871 28.738 -0.524 0.000 1.444 27 Q HN 0.233 nan 8.270 nan 0.000 0.391 28 P HA -0.141 nan 4.420 nan 0.000 0.223 28 P C 0.553 177.746 177.300 -0.178 0.000 1.144 28 P CA 1.136 64.020 63.100 -0.360 0.000 0.783 28 P CB -0.128 31.471 31.700 -0.169 0.000 0.771 29 W N -2.123 119.255 121.300 0.130 0.000 3.197 29 W HA 0.352 5.010 4.660 -0.004 0.000 0.274 29 W C 0.519 177.127 176.519 0.148 0.000 1.297 29 W CA -1.121 56.293 57.345 0.115 0.000 1.662 29 W CB -1.548 27.967 29.460 0.091 0.000 1.106 29 W HN -0.271 nan 8.180 nan 0.000 0.663 30 F N 2.988 122.864 119.950 -0.124 0.000 2.504 30 F HA 0.465 4.988 4.527 -0.007 0.000 0.369 30 F C 0.365 176.242 175.800 0.129 0.000 1.082 30 F CA -0.683 57.344 58.000 0.044 0.000 1.216 30 F CB 0.534 39.487 39.000 -0.079 0.000 1.108 30 F HN -0.018 nan 8.300 nan 0.000 0.554 31 A N 5.282 127.751 122.820 -0.584 0.000 2.342 31 A HA 0.810 5.126 4.320 -0.006 0.000 0.323 31 A C -1.025 176.259 177.584 -0.499 0.000 1.125 31 A CA -0.415 51.435 52.037 -0.311 0.000 0.785 31 A CB 0.831 19.752 19.000 -0.131 0.000 1.221 31 A HN 1.072 nan 8.150 nan 0.000 0.463 32 A N 2.751 125.602 122.820 0.052 0.000 2.260 32 A HA 0.686 5.003 4.320 -0.006 0.000 0.314 32 A C -0.477 177.300 177.584 0.322 0.000 1.257 32 A CA -0.322 51.930 52.037 0.357 0.000 0.871 32 A CB -0.026 19.411 19.000 0.728 0.000 1.166 32 A HN 0.726 nan 8.150 nan 0.000 0.522 33 I N 2.846 123.419 120.570 0.006 0.000 2.362 33 I HA 0.393 4.559 4.170 -0.006 0.000 0.289 33 I C -0.971 175.067 176.117 -0.131 0.000 0.994 33 I CA -0.353 60.978 61.300 0.051 0.000 1.158 33 I CB 1.032 39.056 38.000 0.041 0.000 1.315 33 I HN 0.667 nan 8.210 nan 0.000 0.451 34 Y N 4.511 124.933 120.300 0.204 0.000 2.587 34 Y HA 0.651 5.198 4.550 -0.005 0.000 0.337 34 Y C 0.053 176.091 175.900 0.230 0.000 1.065 34 Y CA -0.964 57.258 58.100 0.203 0.000 1.126 34 Y CB 1.836 40.449 38.460 0.255 0.000 1.279 34 Y HN 0.435 nan 8.280 nan 0.000 0.489 35 R N 1.592 122.271 120.500 0.299 0.000 2.480 35 R HA 0.476 4.813 4.340 -0.006 0.000 0.306 35 R C -1.109 175.213 176.300 0.038 0.000 0.958 35 R CA -0.797 55.338 56.100 0.058 0.000 0.861 35 R CB 1.061 31.349 30.300 -0.019 0.000 1.171 35 R HN 0.770 nan 8.270 nan 0.000 0.445 36 R N 1.964 122.440 120.500 -0.039 0.000 2.438 36 R HA 0.101 4.438 4.340 -0.006 0.000 0.287 36 R C -0.230 176.048 176.300 -0.036 0.000 1.077 36 R CA 0.287 56.376 56.100 -0.018 0.000 1.034 36 R CB 1.045 31.325 30.300 -0.034 0.000 0.993 36 R HN 0.969 nan 8.270 nan 0.000 0.459 37 S N 0.126 115.837 115.700 0.018 0.000 4.616 37 S HA -0.162 4.304 4.470 -0.006 0.000 0.727 37 S C -0.117 174.512 174.600 0.049 0.000 1.134 37 S CA -0.286 57.933 58.200 0.032 0.000 1.201 37 S CB -0.567 62.652 63.200 0.031 0.000 2.276 37 S HN 0.353 nan 8.310 nan 0.000 0.320 38 V N 5.076 125.032 119.914 0.070 0.000 2.409 38 V HA 0.762 4.878 4.120 -0.006 0.000 0.291 38 V C 0.733 176.950 176.094 0.206 0.000 1.020 38 V CA 0.005 62.378 62.300 0.122 0.000 0.848 38 V CB 1.595 33.471 31.823 0.088 0.000 0.990 38 V HN 1.234 nan 8.190 nan 0.000 0.430 39 T N 1.563 116.264 114.554 0.245 0.000 2.912 39 T HA 0.612 4.959 4.350 -0.006 0.000 0.288 39 T C -0.731 174.172 174.700 0.338 0.000 1.030 39 T CA -0.664 61.598 62.100 0.270 0.000 1.020 39 T CB 1.546 70.510 68.868 0.160 0.000 1.056 39 T HN 0.400 nan 8.240 nan 0.000 0.480 40 Y N 1.906 122.285 120.300 0.131 0.000 2.425 40 Y HA 0.422 4.969 4.550 -0.006 0.000 0.331 40 Y C 0.585 176.502 175.900 0.028 0.000 1.157 40 Y CA -0.087 57.933 58.100 -0.134 0.000 1.372 40 Y CB 0.616 39.001 38.460 -0.124 0.000 1.253 40 Y HN 0.521 nan 8.280 nan 0.000 0.536 41 V N 3.030 122.549 119.914 -0.658 0.000 2.870 41 V HA 0.130 4.246 4.120 -0.006 0.000 0.232 41 V C 0.044 175.785 176.094 -0.588 0.000 1.161 41 V CA 0.438 62.499 62.300 -0.399 0.000 1.204 41 V CB 0.467 32.184 31.823 -0.176 0.000 1.003 41 V HN 0.816 nan 8.190 nan 0.000 0.499 42 c N -1.286 116.806 118.600 -0.847 0.000 3.321 42 c HA 0.715 5.281 4.570 -0.006 0.000 0.329 42 c C 0.579 174.466 174.090 -0.338 0.000 1.394 42 c CA -0.614 55.406 56.329 -0.515 0.000 1.291 42 c CB 0.989 43.232 42.510 -0.445 0.000 1.606 42 c HN 0.582 nan 8.230 nan 0.000 0.463 43 G N -0.262 108.538 108.800 0.001 0.000 2.557 43 G HA2 0.741 4.697 3.960 -0.006 0.000 0.292 43 G HA3 0.741 4.697 3.960 -0.006 0.000 0.292 43 G C -0.195 174.637 174.900 -0.113 0.000 1.237 43 G CA 0.317 45.439 45.100 0.036 0.000 0.978 43 G HN 1.444 nan 8.290 nan 0.000 0.498 44 G N -1.978 106.669 108.800 -0.255 0.000 2.559 44 G HA2 0.534 4.490 3.960 -0.006 0.000 0.291 44 G HA3 0.534 4.490 3.960 -0.006 0.000 0.291 44 G C -1.399 173.465 174.900 -0.060 0.000 1.424 44 G CA -0.293 44.751 45.100 -0.093 0.000 0.786 44 G HN 0.886 nan 8.290 nan 0.000 0.485 45 S N -0.739 114.996 115.700 0.057 0.000 2.571 45 S HA 0.487 4.954 4.470 -0.006 0.000 0.284 45 S C -0.964 173.713 174.600 0.130 0.000 1.128 45 S CA -0.500 57.795 58.200 0.158 0.000 0.970 45 S CB 1.761 65.071 63.200 0.183 0.000 1.039 45 S HN 0.761 nan 8.310 nan 0.000 0.485 46 L N 4.911 126.235 121.223 0.168 0.000 2.342 46 L HA 0.416 4.752 4.340 -0.006 0.000 0.285 46 L C 0.657 177.605 176.870 0.131 0.000 1.095 46 L CA 0.160 55.073 54.840 0.122 0.000 0.843 46 L CB -0.140 41.985 42.059 0.109 0.000 1.201 46 L HN 0.807 nan 8.230 nan 0.000 0.445 47 I N 1.094 121.732 120.570 0.113 0.000 3.783 47 I HA 0.323 4.489 4.170 -0.006 0.000 0.310 47 I C 0.406 176.578 176.117 0.091 0.000 1.274 47 I CA 0.226 61.577 61.300 0.085 0.000 1.294 47 I CB -0.153 37.885 38.000 0.064 0.000 1.051 47 I HN 0.600 nan 8.210 nan 0.000 0.435 48 S N -1.115 114.660 115.700 0.125 0.000 2.595 48 S HA 0.460 4.926 4.470 -0.006 0.000 0.270 48 S C -2.529 172.127 174.600 0.092 0.000 1.145 48 S CA -0.891 57.385 58.200 0.126 0.000 0.825 48 S CB 1.372 64.684 63.200 0.186 0.000 1.107 48 S HN -0.243 nan 8.310 nan 0.000 0.461 49 P HA -0.023 nan 4.420 nan 0.000 0.217 49 P C 0.781 178.020 177.300 -0.102 0.000 1.151 49 P CA 1.391 64.487 63.100 -0.008 0.000 0.849 49 P CB -0.115 31.594 31.700 0.016 0.000 0.787 50 c N -4.998 113.548 118.600 -0.090 0.000 2.906 50 c HA 0.230 4.796 4.570 -0.006 0.000 0.274 50 c C 0.358 174.123 174.090 -0.540 0.000 1.257 50 c CA -0.587 55.547 56.329 -0.325 0.000 1.695 50 c CB -1.471 40.819 42.510 -0.367 0.000 1.958 50 c HN 0.203 nan 8.230 nan 0.000 0.619 51 W N -0.055 121.184 121.300 -0.102 0.000 2.739 51 W HA 0.622 5.279 4.660 -0.005 0.000 0.331 51 W C -0.814 175.656 176.519 -0.081 0.000 1.049 51 W CA -0.524 56.768 57.345 -0.088 0.000 1.234 51 W CB 1.028 30.451 29.460 -0.060 0.000 1.404 51 W HN -0.354 nan 8.180 nan 0.000 0.477 52 V N 5.252 125.260 119.914 0.157 0.000 2.495 52 V HA 0.456 4.572 4.120 -0.006 0.000 0.298 52 V C -0.397 175.774 176.094 0.129 0.000 1.031 52 V CA -1.138 61.213 62.300 0.085 0.000 0.871 52 V CB 1.764 33.579 31.823 -0.013 0.000 0.988 52 V HN 0.519 nan 8.190 nan 0.000 0.432 53 I N 3.501 124.138 120.570 0.112 0.000 2.412 53 I HA 0.693 4.860 4.170 -0.006 0.000 0.296 53 I C 0.184 176.355 176.117 0.089 0.000 0.987 53 I CA 0.600 61.969 61.300 0.115 0.000 1.180 53 I CB 1.804 39.869 38.000 0.109 0.000 1.340 53 I HN 0.779 nan 8.210 nan 0.000 0.455 54 S N 4.488 120.246 115.700 0.097 0.000 3.121 54 S HA 0.839 5.305 4.470 -0.006 0.000 0.324 54 S C -1.367 173.253 174.600 0.033 0.000 1.192 54 S CA -0.240 58.008 58.200 0.079 0.000 0.937 54 S CB 1.317 64.616 63.200 0.166 0.000 1.336 54 S HN 0.756 nan 8.310 nan 0.000 0.664 55 A N 0.784 123.570 122.820 -0.057 0.000 2.330 55 A HA 0.609 4.926 4.320 -0.006 0.000 0.327 55 A C 0.814 178.276 177.584 -0.204 0.000 1.155 55 A CA -0.212 51.727 52.037 -0.163 0.000 0.803 55 A CB 0.771 19.601 19.000 -0.283 0.000 1.208 55 A HN 0.710 nan 8.150 nan 0.000 0.477 56 T N 1.114 115.573 114.554 -0.159 0.000 2.759 56 T HA -0.173 4.174 4.350 -0.006 0.000 0.269 56 T C 1.740 176.191 174.700 -0.415 0.000 1.042 56 T CA 2.092 64.070 62.100 -0.205 0.000 1.140 56 T CB -0.518 68.164 68.868 -0.310 0.000 0.864 56 T HN 0.898 nan 8.240 nan 0.000 0.455 57 H N -0.254 118.519 119.070 -0.495 0.000 2.518 57 H HA -0.049 4.503 4.556 -0.006 0.000 0.292 57 H C 1.901 177.030 175.328 -0.332 0.000 1.068 57 H CA 1.154 56.971 56.048 -0.385 0.000 1.275 57 H CB -0.952 28.752 29.762 -0.097 0.000 1.375 57 H HN 0.388 nan 8.280 nan 0.000 0.563 58 c N 0.497 118.592 118.600 -0.842 0.000 2.446 58 c HA 0.102 4.668 4.570 -0.006 0.000 0.279 58 c C 0.766 174.309 174.090 -0.912 0.000 1.366 58 c CA 0.084 55.802 56.329 -1.018 0.000 1.763 58 c CB -1.077 40.454 42.510 -1.632 0.000 1.929 58 c HN 0.362 nan 8.230 nan 0.000 0.509 59 F N 0.103 119.937 119.950 -0.194 0.000 2.661 59 F HA 0.582 5.105 4.527 -0.007 0.000 0.347 59 F C -1.956 173.821 175.800 -0.038 0.000 1.086 59 F CA -1.771 56.159 58.000 -0.117 0.000 1.016 59 F CB -0.176 38.656 39.000 -0.280 0.000 1.368 59 F HN -0.242 nan 8.300 nan 0.000 0.505 60 P HA 0.244 nan 4.420 nan 0.000 0.404 60 P C -0.712 176.692 177.300 0.172 0.000 1.357 60 P CA -0.304 62.907 63.100 0.185 0.000 1.667 60 P CB 0.999 32.770 31.700 0.118 0.000 1.729 61 K N 0.684 121.203 120.400 0.199 0.000 2.362 61 K HA 0.176 4.493 4.320 -0.006 0.000 0.245 61 K C 0.794 177.505 176.600 0.185 0.000 1.040 61 K CA -0.352 56.011 56.287 0.127 0.000 0.961 61 K CB 0.464 32.997 32.500 0.054 0.000 1.252 61 K HN -0.277 nan 8.250 nan 0.000 0.503 62 E N -0.041 120.190 120.200 0.052 0.000 3.820 62 E HA -0.318 4.029 4.350 -0.006 0.000 0.244 62 E C 0.548 177.124 176.600 -0.040 0.000 0.698 62 E CA 2.036 58.440 56.400 0.007 0.000 0.976 62 E CB -0.801 28.895 29.700 -0.007 0.000 1.529 62 E HN 0.629 nan 8.360 nan 0.000 0.419 63 D N -0.857 119.462 120.400 -0.134 0.000 2.349 63 D HA 0.005 4.642 4.640 -0.006 0.000 0.224 63 D C 0.338 176.392 176.300 -0.410 0.000 1.029 63 D CA 0.414 54.238 54.000 -0.293 0.000 0.879 63 D CB -0.023 40.533 40.800 -0.406 0.000 0.906 63 D HN 0.290 nan 8.370 nan 0.000 0.528 64 Y N -0.011 120.317 120.300 0.048 0.000 2.419 64 Y HA 0.494 5.041 4.550 -0.006 0.000 0.328 64 Y C 0.545 176.480 175.900 0.059 0.000 1.162 64 Y CA -0.754 57.391 58.100 0.074 0.000 1.174 64 Y CB 1.681 40.172 38.460 0.053 0.000 1.228 64 Y HN -0.334 nan 8.280 nan 0.000 0.473 65 I N 2.477 123.215 120.570 0.280 0.000 2.533 65 I HA 0.423 4.589 4.170 -0.006 0.000 0.290 65 I C -1.332 174.928 176.117 0.238 0.000 1.056 65 I CA -0.983 60.413 61.300 0.160 0.000 1.057 65 I CB 1.989 40.047 38.000 0.096 0.000 1.240 65 I HN 0.212 nan 8.210 nan 0.000 0.423 66 V N 6.164 126.157 119.914 0.131 0.000 2.448 66 V HA 0.413 4.529 4.120 -0.006 0.000 0.295 66 V C -1.103 175.096 176.094 0.175 0.000 1.025 66 V CA -0.638 61.780 62.300 0.197 0.000 0.859 66 V CB 1.652 33.543 31.823 0.114 0.000 0.988 66 V HN 0.422 nan 8.190 nan 0.000 0.431 67 Y N 4.642 125.135 120.300 0.322 0.000 2.377 67 Y HA 0.705 5.252 4.550 -0.005 0.000 0.339 67 Y C -0.044 176.024 175.900 0.279 0.000 1.011 67 Y CA -0.553 57.733 58.100 0.311 0.000 1.093 67 Y CB 1.851 40.496 38.460 0.309 0.000 1.201 67 Y HN 0.426 nan 8.280 nan 0.000 0.455 68 L N 1.576 123.075 121.223 0.459 0.000 2.354 68 L HA 0.632 4.968 4.340 -0.006 0.000 0.269 68 L C 0.695 177.747 176.870 0.303 0.000 1.005 68 L CA -0.868 54.166 54.840 0.324 0.000 0.819 68 L CB 2.082 44.305 42.059 0.273 0.000 1.311 68 L HN 0.884 nan 8.230 nan 0.000 0.423 69 G N 1.434 110.371 108.800 0.228 0.000 2.176 69 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.252 69 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.252 69 G C 0.086 175.096 174.900 0.184 0.000 1.024 69 G CA 0.205 45.409 45.100 0.174 0.000 0.755 69 G HN 0.616 nan 8.290 nan 0.000 0.507 70 R N -0.031 120.620 120.500 0.250 0.000 2.295 70 R HA 0.616 4.953 4.340 -0.006 0.000 0.324 70 R C 1.150 177.631 176.300 0.301 0.000 0.968 70 R CA -0.009 56.236 56.100 0.242 0.000 0.837 70 R CB 0.754 31.205 30.300 0.251 0.000 1.133 70 R HN 0.060 nan 8.270 nan 0.000 0.450 71 S N 3.090 118.916 115.700 0.210 0.000 2.486 71 S HA 0.185 4.651 4.470 -0.006 0.000 0.220 71 S C 0.202 175.003 174.600 0.335 0.000 1.011 71 S CA 0.253 58.570 58.200 0.194 0.000 0.921 71 S CB 0.260 63.506 63.200 0.076 0.000 0.785 71 S HN 0.542 nan 8.310 nan 0.000 0.517 72 R N 0.419 121.073 120.500 0.257 0.000 2.711 72 R HA 0.421 4.757 4.340 -0.006 0.000 0.284 72 R C 0.591 176.814 176.300 -0.129 0.000 0.968 72 R CA -0.518 55.670 56.100 0.147 0.000 0.924 72 R CB 1.167 31.484 30.300 0.028 0.000 1.162 72 R HN 0.066 nan 8.270 nan 0.000 0.465 73 L N 1.382 122.360 121.223 -0.409 0.000 1.994 73 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 73 L C 0.690 177.430 176.870 -0.216 0.000 1.071 73 L CA 1.646 56.097 54.840 -0.649 0.000 0.745 73 L CB 0.024 41.741 42.059 -0.571 0.000 0.892 73 L HN 0.658 nan 8.230 nan 0.000 0.431 74 N N -0.587 118.028 118.700 -0.142 0.000 2.234 74 N HA 0.071 4.808 4.740 -0.006 0.000 0.227 74 N C -0.426 175.018 175.510 -0.110 0.000 1.151 74 N CA 0.201 53.193 53.050 -0.097 0.000 0.865 74 N CB 0.935 39.392 38.487 -0.051 0.000 1.066 74 N HN 0.243 nan 8.380 nan 0.000 0.515 75 S N -0.371 115.257 115.700 -0.120 0.000 2.595 75 S HA 0.441 4.908 4.470 -0.006 0.000 0.281 75 S C -0.589 173.945 174.600 -0.110 0.000 1.117 75 S CA -0.981 57.159 58.200 -0.099 0.000 0.873 75 S CB 1.862 65.024 63.200 -0.064 0.000 1.108 75 S HN -0.083 nan 8.310 nan 0.000 0.477 76 N N 1.329 119.977 118.700 -0.087 0.000 2.508 76 N HA 0.356 5.093 4.740 -0.006 0.000 0.264 76 N C -0.677 174.816 175.510 -0.028 0.000 1.216 76 N CA 0.249 53.259 53.050 -0.066 0.000 0.943 76 N CB 0.767 39.232 38.487 -0.036 0.000 1.113 76 N HN 0.701 nan 8.380 nan 0.000 0.447 77 T N 0.999 115.551 114.554 -0.003 0.000 2.824 77 T HA 0.168 4.514 4.350 -0.006 0.000 0.282 77 T C -0.115 174.604 174.700 0.032 0.000 0.993 77 T CA -0.843 61.269 62.100 0.021 0.000 0.967 77 T CB 1.208 70.104 68.868 0.048 0.000 0.960 77 T HN 0.387 nan 8.240 nan 0.000 0.441 78 Q N 1.577 121.392 119.800 0.024 0.000 2.263 78 Q HA 0.372 4.708 4.340 -0.006 0.000 0.289 78 Q C 1.037 177.060 176.000 0.038 0.000 1.061 78 Q CA 0.442 56.260 55.803 0.025 0.000 0.927 78 Q CB -0.068 28.680 28.738 0.016 0.000 1.154 78 Q HN 1.020 nan 8.270 nan 0.000 0.378 79 G N 1.825 110.651 108.800 0.043 0.000 2.175 79 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.244 79 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.244 79 G C -0.052 174.898 174.900 0.083 0.000 0.982 79 G CA 0.167 45.300 45.100 0.055 0.000 0.641 79 G HN 0.946 nan 8.290 nan 0.000 0.527 80 E N 0.630 120.889 120.200 0.099 0.000 2.404 80 E HA 0.566 4.913 4.350 -0.006 0.000 0.261 80 E C 0.104 176.793 176.600 0.150 0.000 1.074 80 E CA -0.201 56.295 56.400 0.160 0.000 0.917 80 E CB 0.548 30.358 29.700 0.183 0.000 0.965 80 E HN 0.147 nan 8.360 nan 0.000 0.433 81 M N 2.000 121.718 119.600 0.197 0.000 2.393 81 M HA 0.314 4.790 4.480 -0.006 0.000 0.299 81 M C -0.672 175.579 176.300 -0.081 0.000 1.103 81 M CA -0.705 54.608 55.300 0.022 0.000 0.910 81 M CB 1.792 34.437 32.600 0.074 0.000 1.659 81 M HN 0.629 nan 8.290 nan 0.000 0.445 82 K N 2.143 122.282 120.400 -0.435 0.000 2.159 82 K HA 0.776 5.093 4.320 -0.006 0.000 0.266 82 K C -1.786 174.344 176.600 -0.782 0.000 0.975 82 K CA -0.136 55.773 56.287 -0.631 0.000 0.865 82 K CB 1.167 33.326 32.500 -0.569 0.000 1.087 82 K HN 0.491 nan 8.250 nan 0.000 0.446 83 F N 1.242 121.030 119.950 -0.271 0.000 2.599 83 F HA 0.342 4.866 4.527 -0.005 0.000 0.311 83 F C 0.119 175.835 175.800 -0.139 0.000 1.076 83 F CA -0.994 56.909 58.000 -0.161 0.000 0.937 83 F CB 1.845 40.775 39.000 -0.118 0.000 1.282 83 F HN 0.380 nan 8.300 nan 0.000 0.460 84 E N 0.730 120.982 120.200 0.085 0.000 2.239 84 E HA 0.509 4.856 4.350 -0.006 0.000 0.261 84 E C -1.051 175.565 176.600 0.027 0.000 1.016 84 E CA -0.776 55.642 56.400 0.030 0.000 0.882 84 E CB 2.362 32.059 29.700 -0.005 0.000 1.190 84 E HN 0.229 nan 8.360 nan 0.000 0.415 85 V N 1.856 121.775 119.914 0.008 0.000 2.333 85 V HA 0.053 4.169 4.120 -0.006 0.000 0.274 85 V C 1.421 177.476 176.094 -0.064 0.000 1.028 85 V CA -0.071 62.201 62.300 -0.046 0.000 0.851 85 V CB 1.113 32.913 31.823 -0.038 0.000 1.000 85 V HN 0.717 nan 8.190 nan 0.000 0.456 86 E N 4.498 124.629 120.200 -0.116 0.000 2.112 86 E HA -0.017 4.329 4.350 -0.006 0.000 0.190 86 E C 0.723 177.260 176.600 -0.105 0.000 0.979 86 E CA 0.587 56.920 56.400 -0.112 0.000 0.814 86 E CB 0.308 29.915 29.700 -0.156 0.000 0.762 86 E HN 0.778 nan 8.360 nan 0.000 0.460 87 N N -0.222 118.392 118.700 -0.143 0.000 2.425 87 N HA 0.197 4.933 4.740 -0.006 0.000 0.289 87 N C -2.086 173.372 175.510 -0.088 0.000 1.074 87 N CA -0.526 52.473 53.050 -0.085 0.000 0.905 87 N CB 1.310 39.766 38.487 -0.050 0.000 1.586 87 N HN -0.040 nan 8.380 nan 0.000 0.490 88 L N 5.878 127.057 121.223 -0.074 0.000 2.277 88 L HA 0.578 4.914 4.340 -0.006 0.000 0.284 88 L C -1.215 175.623 176.870 -0.053 0.000 1.028 88 L CA -0.350 54.404 54.840 -0.142 0.000 0.835 88 L CB 0.673 42.610 42.059 -0.203 0.000 1.215 88 L HN 0.475 nan 8.230 nan 0.000 0.425 89 I N 6.450 127.015 120.570 -0.009 0.000 2.328 89 I HA 0.313 4.480 4.170 -0.006 0.000 0.287 89 I C -0.494 175.686 176.117 0.104 0.000 1.012 89 I CA -0.382 60.945 61.300 0.045 0.000 1.195 89 I CB 0.901 38.906 38.000 0.008 0.000 1.350 89 I HN 0.442 nan 8.210 nan 0.000 0.464 90 L N 5.252 126.544 121.223 0.116 0.000 2.334 90 L HA 0.419 4.755 4.340 -0.006 0.000 0.275 90 L C 0.016 177.028 176.870 0.238 0.000 1.036 90 L CA -0.896 54.034 54.840 0.149 0.000 0.807 90 L CB 1.352 43.465 42.059 0.089 0.000 1.231 90 L HN 0.524 nan 8.230 nan 0.000 0.438 91 H N 1.674 120.797 119.070 0.087 0.000 2.848 91 H HA 0.003 4.556 4.556 -0.006 0.000 0.317 91 H C 0.825 176.232 175.328 0.131 0.000 1.046 91 H CA 0.287 56.352 56.048 0.029 0.000 1.470 91 H CB 1.018 30.569 29.762 -0.352 0.000 1.483 91 H HN 0.486 nan 8.280 nan 0.000 0.548 92 K N 2.869 123.396 120.400 0.213 0.000 2.211 92 K HA -0.115 4.202 4.320 -0.006 0.000 0.203 92 K C 0.105 176.887 176.600 0.304 0.000 1.050 92 K CA 1.315 57.745 56.287 0.238 0.000 0.945 92 K CB 0.325 32.929 32.500 0.174 0.000 0.732 92 K HN 0.694 nan 8.250 nan 0.000 0.451 93 D N -0.010 120.692 120.400 0.502 0.000 2.358 93 D HA -0.050 4.587 4.640 -0.006 0.000 0.224 93 D C -0.411 175.993 176.300 0.173 0.000 1.123 93 D CA -0.081 54.098 54.000 0.299 0.000 0.833 93 D CB -0.200 40.766 40.800 0.276 0.000 0.946 93 D HN 0.200 nan 8.370 nan 0.000 0.505 94 Y N 2.533 122.900 120.300 0.112 0.000 2.497 94 Y HA 0.209 4.755 4.550 -0.006 0.000 0.334 94 Y C 0.269 176.201 175.900 0.054 0.000 1.199 94 Y CA -0.309 57.819 58.100 0.046 0.000 1.425 94 Y CB 0.546 39.045 38.460 0.066 0.000 1.291 94 Y HN -0.099 nan 8.280 nan 0.000 0.562 95 S N 3.977 119.146 115.700 -0.885 0.000 2.547 95 S HA 0.889 5.356 4.470 -0.006 0.000 0.270 95 S C -1.432 172.702 174.600 -0.778 0.000 1.150 95 S CA -0.561 57.246 58.200 -0.655 0.000 0.850 95 S CB 1.044 64.085 63.200 -0.265 0.000 1.118 95 S HN 1.230 nan 8.310 nan 0.000 0.461 96 A N 1.874 124.341 122.820 -0.588 0.000 2.384 96 A HA 0.797 5.114 4.320 -0.006 0.000 0.312 96 A C 1.016 178.319 177.584 -0.467 0.000 1.113 96 A CA -1.189 50.429 52.037 -0.698 0.000 0.779 96 A CB 0.511 19.099 19.000 -0.686 0.000 1.307 96 A HN 1.068 nan 8.150 nan 0.000 0.436 97 L N 0.571 121.561 121.223 -0.389 0.000 2.082 97 L HA -0.294 4.043 4.340 -0.006 0.000 0.223 97 L C 1.836 177.987 176.870 -1.198 0.000 1.086 97 L CA 1.851 56.377 54.840 -0.524 0.000 0.793 97 L CB -0.750 41.096 42.059 -0.356 0.000 0.896 97 L HN 0.817 nan 8.230 nan 0.000 0.441 98 A N -0.509 121.459 122.820 -1.421 0.000 2.440 98 A HA 0.203 4.520 4.320 -0.006 0.000 0.251 98 A C -0.257 176.460 177.584 -1.446 0.000 1.089 98 A CA -0.010 50.889 52.037 -1.897 0.000 0.779 98 A CB -0.081 18.241 19.000 -1.131 0.000 1.022 98 A HN 0.296 nan 8.150 nan 0.000 0.492 99 H N 2.441 120.709 119.070 -1.336 0.000 2.708 99 H HA 0.254 4.807 4.556 -0.006 0.000 0.320 99 H C -0.674 174.356 175.328 -0.497 0.000 0.991 99 H CA -0.451 55.189 56.048 -0.680 0.000 1.243 99 H CB 0.801 30.393 29.762 -0.283 0.000 1.446 99 H HN 0.760 nan 8.280 nan 0.000 0.502 100 H N 2.675 121.607 119.070 -0.229 0.000 2.481 100 H HA 0.043 4.595 4.556 -0.006 0.000 0.339 100 H C 0.643 175.919 175.328 -0.086 0.000 1.131 100 H CA -0.460 55.518 56.048 -0.116 0.000 1.301 100 H CB 1.066 30.727 29.762 -0.169 0.000 1.476 100 H HN 0.687 nan 8.280 nan 0.000 0.529 101 N N 1.509 120.245 118.700 0.059 0.000 2.716 101 N HA -0.206 4.530 4.740 -0.006 0.000 0.250 101 N C -0.517 174.867 175.510 -0.210 0.000 1.033 101 N CA 0.672 53.583 53.050 -0.232 0.000 0.727 101 N CB -0.936 37.224 38.487 -0.545 0.000 0.950 101 N HN 0.627 nan 8.380 nan 0.000 0.541 102 D N 1.133 121.514 120.400 -0.031 0.000 2.551 102 D HA 0.401 5.037 4.640 -0.006 0.000 0.223 102 D C 0.054 176.253 176.300 -0.169 0.000 1.144 102 D CA 0.112 54.165 54.000 0.089 0.000 1.025 102 D CB -0.220 40.739 40.800 0.265 0.000 1.085 102 D HN 0.462 nan 8.370 nan 0.000 0.506 103 I N 0.885 121.272 120.570 -0.304 0.000 2.752 103 I HA 0.653 4.819 4.170 -0.006 0.000 0.295 103 I C -1.811 174.196 176.117 -0.183 0.000 1.219 103 I CA -0.580 60.510 61.300 -0.349 0.000 1.030 103 I CB 1.727 39.279 38.000 -0.747 0.000 1.259 103 I HN 0.244 nan 8.210 nan 0.000 0.423 104 A N 7.109 129.949 122.820 0.032 0.000 2.572 104 A HA 0.850 5.166 4.320 -0.006 0.000 0.295 104 A C -2.136 175.581 177.584 0.222 0.000 1.072 104 A CA -0.543 51.609 52.037 0.192 0.000 0.691 104 A CB 1.840 20.938 19.000 0.163 0.000 1.291 104 A HN 0.622 nan 8.150 nan 0.000 0.404 105 L N 0.875 122.226 121.223 0.212 0.000 2.365 105 L HA 0.642 4.979 4.340 -0.006 0.000 0.273 105 L C -1.504 175.452 176.870 0.144 0.000 1.000 105 L CA -0.696 54.265 54.840 0.201 0.000 0.819 105 L CB 1.942 44.086 42.059 0.142 0.000 1.284 105 L HN 0.587 nan 8.230 nan 0.000 0.418 106 L N 3.545 124.843 121.223 0.124 0.000 2.376 106 L HA 0.447 4.784 4.340 -0.006 0.000 0.275 106 L C -0.247 176.515 176.870 -0.179 0.000 0.987 106 L CA -0.256 54.536 54.840 -0.079 0.000 0.828 106 L CB 1.680 43.614 42.059 -0.209 0.000 1.249 106 L HN 0.387 nan 8.230 nan 0.000 0.409 107 K N 4.716 124.847 120.400 -0.449 0.000 2.248 107 K HA 0.598 4.915 4.320 -0.006 0.000 0.281 107 K C -0.491 175.812 176.600 -0.495 0.000 1.054 107 K CA -0.456 55.281 56.287 -0.917 0.000 0.903 107 K CB 0.696 32.483 32.500 -1.189 0.000 1.077 107 K HN 0.688 nan 8.250 nan 0.000 0.474 108 I N 1.653 121.949 120.570 -0.458 0.000 2.577 108 I HA 0.615 4.781 4.170 -0.006 0.000 0.305 108 I C -0.543 175.475 176.117 -0.164 0.000 0.986 108 I CA -0.957 60.178 61.300 -0.274 0.000 1.189 108 I CB 1.597 39.364 38.000 -0.389 0.000 1.355 108 I HN 0.693 nan 8.210 nan 0.000 0.476 109 R N 2.325 122.863 120.500 0.063 0.000 2.716 109 R HA 0.552 4.888 4.340 -0.006 0.000 0.271 109 R C -1.054 175.378 176.300 0.221 0.000 1.028 109 R CA -1.131 55.051 56.100 0.136 0.000 0.883 109 R CB 0.850 31.148 30.300 -0.002 0.000 1.250 109 R HN 0.716 nan 8.270 nan 0.000 0.465 110 R N 0.042 120.559 120.500 0.029 0.000 2.305 110 R HA -0.236 4.100 4.340 -0.006 0.000 0.303 110 R C -0.190 176.190 176.300 0.132 0.000 0.969 110 R CA 1.120 57.254 56.100 0.056 0.000 1.020 110 R CB -0.514 29.817 30.300 0.051 0.000 0.784 110 R HN 0.614 nan 8.270 nan 0.000 0.428 111 c N 0.312 118.971 118.600 0.099 0.000 2.551 111 c HA 0.585 5.151 4.570 -0.006 0.000 0.377 111 c C 1.027 175.224 174.090 0.178 0.000 1.622 111 c CA -0.277 56.097 56.329 0.075 0.000 1.980 111 c CB 0.813 43.298 42.510 -0.042 0.000 1.946 111 c HN 0.856 nan 8.230 nan 0.000 0.525 112 A N 0.953 123.772 122.820 -0.002 0.000 2.498 112 A HA 0.357 4.673 4.320 -0.006 0.000 0.239 112 A C -0.248 177.407 177.584 0.119 0.000 1.068 112 A CA 0.322 52.418 52.037 0.099 0.000 0.766 112 A CB 0.108 19.047 19.000 -0.103 0.000 1.003 112 A HN 0.768 nan 8.150 nan 0.000 0.497 113 Q N 1.849 121.746 119.800 0.160 0.000 2.347 113 Q HA 0.371 4.707 4.340 -0.006 0.000 0.262 113 Q C -2.475 173.584 176.000 0.098 0.000 0.980 113 Q CA -1.756 54.111 55.803 0.106 0.000 0.867 113 Q CB 1.010 29.805 28.738 0.095 0.000 1.242 113 Q HN 0.476 nan 8.270 nan 0.000 0.453 114 P HA 0.040 nan 4.420 nan 0.000 0.266 114 P C -0.381 176.961 177.300 0.070 0.000 1.195 114 P CA 0.369 63.515 63.100 0.077 0.000 0.768 114 P CB 0.792 32.533 31.700 0.069 0.000 0.838 115 S N 1.227 116.969 115.700 0.070 0.000 2.800 115 S HA 0.385 4.851 4.470 -0.006 0.000 0.293 115 S C 0.848 175.480 174.600 0.053 0.000 1.209 115 S CA -0.911 57.324 58.200 0.058 0.000 0.884 115 S CB 1.234 64.470 63.200 0.060 0.000 1.244 115 S HN 0.335 nan 8.310 nan 0.000 0.540 116 R N 0.219 120.744 120.500 0.042 0.000 2.148 116 R HA -0.012 4.325 4.340 -0.006 0.000 0.223 116 R C 1.558 177.870 176.300 0.021 0.000 1.088 116 R CA 1.947 58.066 56.100 0.031 0.000 0.985 116 R CB -0.619 29.695 30.300 0.024 0.000 0.880 116 R HN 0.864 nan 8.270 nan 0.000 0.451 117 T N -2.721 111.851 114.554 0.030 0.000 3.054 117 T HA 0.329 4.675 4.350 -0.006 0.000 0.255 117 T C 0.636 175.360 174.700 0.040 0.000 1.035 117 T CA -0.272 61.841 62.100 0.022 0.000 0.941 117 T CB 0.220 69.111 68.868 0.037 0.000 1.026 117 T HN 0.016 nan 8.240 nan 0.000 0.533 118 I N 1.594 122.201 120.570 0.062 0.000 2.503 118 I HA 0.437 4.604 4.170 -0.006 0.000 0.282 118 I C -0.973 175.203 176.117 0.099 0.000 1.059 118 I CA -0.639 60.714 61.300 0.089 0.000 1.081 118 I CB 1.827 39.897 38.000 0.118 0.000 1.210 118 I HN 0.102 nan 8.210 nan 0.000 0.450 119 Q N 3.024 122.901 119.800 0.128 0.000 2.456 119 Q HA 0.515 4.851 4.340 -0.006 0.000 0.284 119 Q C -0.559 175.589 176.000 0.248 0.000 1.061 119 Q CA -1.010 54.897 55.803 0.175 0.000 0.799 119 Q CB 3.057 31.917 28.738 0.203 0.000 1.445 119 Q HN 0.665 nan 8.270 nan 0.000 0.411 120 T N -1.563 113.113 114.554 0.204 0.000 2.899 120 T HA 0.660 5.006 4.350 -0.006 0.000 0.284 120 T C -0.367 174.442 174.700 0.182 0.000 1.004 120 T CA -0.600 61.611 62.100 0.186 0.000 1.043 120 T CB 0.837 69.770 68.868 0.108 0.000 1.013 120 T HN 0.420 nan 8.240 nan 0.000 0.518 121 I N 1.224 121.841 120.570 0.077 0.000 2.493 121 I HA 0.491 4.657 4.170 -0.006 0.000 0.298 121 I C -0.014 176.028 176.117 -0.125 0.000 0.998 121 I CA -0.292 60.904 61.300 -0.174 0.000 1.137 121 I CB 1.975 39.650 38.000 -0.543 0.000 1.310 121 I HN 0.830 nan 8.210 nan 0.000 0.445 122 S N 6.494 122.105 115.700 -0.149 0.000 2.580 122 S HA 0.497 4.964 4.470 -0.006 0.000 0.274 122 S C -0.102 174.441 174.600 -0.094 0.000 1.329 122 S CA -0.523 57.621 58.200 -0.093 0.000 1.036 122 S CB 0.465 63.616 63.200 -0.081 0.000 0.919 122 S HN 0.479 nan 8.310 nan 0.000 0.515 123 L N 2.955 124.145 121.223 -0.056 0.000 2.421 123 L HA 0.433 4.770 4.340 -0.006 0.000 0.263 123 L C -2.046 174.799 176.870 -0.041 0.000 1.122 123 L CA -2.076 52.740 54.840 -0.040 0.000 0.804 123 L CB 0.409 42.456 42.059 -0.019 0.000 1.150 123 L HN 0.395 nan 8.230 nan 0.000 0.457 124 P HA 0.224 nan 4.420 nan 0.000 0.277 124 P C -0.974 176.308 177.300 -0.030 0.000 1.271 124 P CA -0.521 62.561 63.100 -0.030 0.000 0.795 124 P CB 0.752 32.443 31.700 -0.015 0.000 1.101 125 S N 0.152 115.833 115.700 -0.031 0.000 2.652 125 S HA 0.344 4.811 4.470 -0.006 0.000 0.270 125 S C 0.342 174.909 174.600 -0.055 0.000 1.243 125 S CA -0.537 57.641 58.200 -0.036 0.000 0.999 125 S CB 0.066 63.252 63.200 -0.023 0.000 0.973 125 S HN 0.336 nan 8.310 nan 0.000 0.544 126 M N 2.430 121.982 119.600 -0.079 0.000 2.409 126 M HA -0.012 4.465 4.480 -0.006 0.000 0.376 126 M C -0.363 175.893 176.300 -0.072 0.000 1.631 126 M CA 0.909 56.109 55.300 -0.166 0.000 0.987 126 M CB -1.533 30.999 32.600 -0.112 0.000 2.090 126 M HN 0.750 nan 8.290 nan 0.000 0.474 127 Y N 0.652 120.915 120.300 -0.061 0.000 3.225 127 Y HA -0.312 4.235 4.550 -0.006 0.000 0.211 127 Y C 0.325 176.213 175.900 -0.019 0.000 1.223 127 Y CA 0.298 58.361 58.100 -0.060 0.000 1.284 127 Y CB -1.673 36.711 38.460 -0.126 0.000 1.367 127 Y HN 0.710 nan 8.280 nan 0.000 0.566 128 N N 1.435 120.186 118.700 0.085 0.000 2.696 128 N HA 0.231 4.967 4.740 -0.006 0.000 0.246 128 N C -1.368 174.145 175.510 0.005 0.000 1.057 128 N CA -0.510 52.561 53.050 0.035 0.000 0.867 128 N CB 0.634 39.126 38.487 0.008 0.000 1.141 128 N HN 0.135 nan 8.380 nan 0.000 0.517 129 D N 1.747 122.137 120.400 -0.016 0.000 2.326 129 D HA 0.412 5.048 4.640 -0.006 0.000 0.248 129 D C -2.202 174.012 176.300 -0.144 0.000 1.001 129 D CA -1.232 52.724 54.000 -0.073 0.000 0.961 129 D CB 1.379 42.127 40.800 -0.086 0.000 1.183 129 D HN 0.313 nan 8.370 nan 0.000 0.502 130 P HA 0.075 nan 4.420 nan 0.000 0.272 130 P C -0.201 176.932 177.300 -0.278 0.000 1.230 130 P CA -0.394 62.606 63.100 -0.166 0.000 0.788 130 P CB 0.569 32.193 31.700 -0.127 0.000 0.949 131 Q N 1.117 120.792 119.800 -0.208 0.000 2.364 131 Q HA 0.142 4.478 4.340 -0.006 0.000 0.267 131 Q C -0.047 175.832 176.000 -0.201 0.000 0.999 131 Q CA 0.366 56.033 55.803 -0.227 0.000 0.886 131 Q CB 0.006 28.690 28.738 -0.091 0.000 1.243 131 Q HN 0.407 nan 8.270 nan 0.000 0.415 132 F N 0.111 120.062 119.950 0.000 0.000 2.563 132 F HA 0.189 4.713 4.527 -0.006 0.000 0.363 132 F C 1.656 177.447 175.800 -0.015 0.000 1.123 132 F CA 1.362 59.360 58.000 -0.004 0.000 1.307 132 F CB 0.469 39.472 39.000 0.006 0.000 1.115 132 F HN 0.810 nan 8.300 nan 0.000 0.592 133 G N 1.335 110.241 108.800 0.176 0.000 2.195 133 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.224 133 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.224 133 G C 0.152 175.067 174.900 0.025 0.000 0.990 133 G CA -0.186 44.957 45.100 0.073 0.000 0.639 133 G HN 0.668 nan 8.290 nan 0.000 0.514 134 T N 2.045 116.609 114.554 0.017 0.000 2.919 134 T HA 0.507 4.854 4.350 -0.006 0.000 0.302 134 T C 0.634 175.317 174.700 -0.027 0.000 1.031 134 T CA 0.614 62.703 62.100 -0.018 0.000 1.127 134 T CB 1.362 70.204 68.868 -0.043 0.000 0.952 134 T HN 0.255 nan 8.240 nan 0.000 0.540 135 S N 1.717 117.396 115.700 -0.035 0.000 2.545 135 S HA 0.447 4.914 4.470 -0.006 0.000 0.275 135 S C -0.081 174.488 174.600 -0.052 0.000 1.299 135 S CA -0.730 57.444 58.200 -0.044 0.000 1.048 135 S CB 0.081 63.258 63.200 -0.039 0.000 0.938 135 S HN 0.778 nan 8.310 nan 0.000 0.496 136 c N 2.085 120.646 118.600 -0.066 0.000 3.080 136 c HA 0.680 5.246 4.570 -0.006 0.000 0.307 136 c C -0.190 173.859 174.090 -0.068 0.000 1.311 136 c CA -1.043 55.240 56.329 -0.076 0.000 1.533 136 c CB 1.541 43.981 42.510 -0.118 0.000 1.970 136 c HN 0.968 nan 8.230 nan 0.000 0.467 137 E N 1.374 121.546 120.200 -0.046 0.000 2.244 137 E HA 0.830 5.176 4.350 -0.006 0.000 0.266 137 E C -1.279 175.314 176.600 -0.011 0.000 0.914 137 E CA -0.531 55.857 56.400 -0.020 0.000 0.794 137 E CB 1.571 31.285 29.700 0.023 0.000 1.210 137 E HN 0.727 nan 8.360 nan 0.000 0.414 138 I N -1.044 119.522 120.570 -0.007 0.000 2.689 138 I HA 0.627 4.793 4.170 -0.006 0.000 0.299 138 I C -0.889 175.221 176.117 -0.011 0.000 1.059 138 I CA -0.832 60.485 61.300 0.028 0.000 1.055 138 I CB 2.447 40.485 38.000 0.063 0.000 1.243 138 I HN 0.431 nan 8.210 nan 0.000 0.425 139 T N 2.395 116.941 114.554 -0.015 0.000 2.900 139 T HA 0.881 5.228 4.350 -0.006 0.000 0.295 139 T C -0.216 174.304 174.700 -0.300 0.000 1.044 139 T CA -0.778 61.191 62.100 -0.219 0.000 0.995 139 T CB 1.978 70.654 68.868 -0.319 0.000 1.072 139 T HN 1.246 nan 8.240 nan 0.000 0.473 140 G N 0.071 108.558 108.800 -0.523 0.000 2.338 140 G HA2 0.461 4.418 3.960 -0.006 0.000 0.295 140 G HA3 0.461 4.418 3.960 -0.006 0.000 0.295 140 G C -1.308 173.304 174.900 -0.480 0.000 1.461 140 G CA -0.724 44.131 45.100 -0.409 0.000 0.817 140 G HN 0.500 nan 8.290 nan 0.000 0.556 141 F N 1.436 121.263 119.950 -0.206 0.000 2.639 141 F HA 0.399 4.922 4.527 -0.006 0.000 0.300 141 F C 1.731 177.279 175.800 -0.421 0.000 1.109 141 F CA 0.005 57.808 58.000 -0.329 0.000 1.335 141 F CB 0.689 39.319 39.000 -0.617 0.000 1.014 141 F HN 0.637 nan 8.300 nan 0.000 0.537 142 G N 0.262 108.941 108.800 -0.201 0.000 2.653 142 G HA2 0.132 4.089 3.960 -0.006 0.000 0.265 142 G HA3 0.132 4.089 3.960 -0.006 0.000 0.265 142 G C -0.022 174.808 174.900 -0.118 0.000 1.237 142 G CA -0.707 44.199 45.100 -0.324 0.000 0.946 142 G HN 0.082 nan 8.290 nan 0.000 0.522 143 K N -0.052 120.355 120.400 0.010 0.000 2.527 143 K HA -0.019 4.297 4.320 -0.006 0.000 0.278 143 K C 0.938 177.572 176.600 0.057 0.000 0.981 143 K CA 0.492 56.859 56.287 0.133 0.000 1.009 143 K CB 0.908 33.508 32.500 0.167 0.000 0.895 143 K HN 0.597 nan 8.250 nan 0.000 0.493 144 E N 1.517 121.752 120.200 0.059 0.000 2.340 144 E HA -0.028 4.318 4.350 -0.006 0.000 0.194 144 E C -0.377 176.237 176.600 0.023 0.000 0.996 144 E CA 0.465 56.874 56.400 0.015 0.000 0.869 144 E CB 0.263 29.973 29.700 0.016 0.000 0.835 144 E HN 0.505 nan 8.360 nan 0.000 0.493 145 N N -1.247 117.482 118.700 0.047 0.000 2.331 145 N HA 0.132 4.869 4.740 -0.006 0.000 0.280 145 N C -0.209 175.342 175.510 0.067 0.000 1.155 145 N CA -0.295 52.785 53.050 0.049 0.000 0.822 145 N CB 1.973 40.488 38.487 0.047 0.000 1.619 145 N HN -0.264 nan 8.380 nan 0.000 0.476 146 S N -0.535 115.202 115.700 0.063 0.000 2.399 146 S HA -0.157 4.310 4.470 -0.006 0.000 0.231 146 S C 1.772 176.421 174.600 0.082 0.000 1.022 146 S CA 1.755 59.997 58.200 0.071 0.000 0.983 146 S CB -0.380 62.854 63.200 0.057 0.000 0.803 146 S HN 0.850 nan 8.310 nan 0.000 0.480 147 T N -0.333 114.267 114.554 0.077 0.000 3.118 147 T HA 0.058 4.405 4.350 -0.006 0.000 0.260 147 T C 0.116 174.892 174.700 0.127 0.000 1.139 147 T CA 0.066 62.220 62.100 0.091 0.000 1.085 147 T CB -0.247 68.666 68.868 0.075 0.000 0.934 147 T HN 0.037 nan 8.240 nan 0.000 0.518 148 D N 1.517 121.985 120.400 0.113 0.000 2.339 148 D HA 0.233 4.870 4.640 -0.006 0.000 0.245 148 D C 0.518 176.904 176.300 0.144 0.000 1.115 148 D CA -0.395 53.663 54.000 0.096 0.000 0.917 148 D CB 0.800 41.627 40.800 0.045 0.000 1.192 148 D HN 0.538 nan 8.370 nan 0.000 0.428 149 Y N -0.690 119.625 120.300 0.025 0.000 2.426 149 Y HA 0.412 4.958 4.550 -0.006 0.000 0.249 149 Y C -0.080 175.760 175.900 -0.100 0.000 1.103 149 Y CA -0.513 57.575 58.100 -0.019 0.000 1.256 149 Y CB 0.144 38.591 38.460 -0.022 0.000 1.208 149 Y HN 0.076 nan 8.280 nan 0.000 0.519 150 L N 0.786 121.677 121.223 -0.553 0.000 2.322 150 L HA 0.432 4.768 4.340 -0.006 0.000 0.269 150 L C -0.984 175.813 176.870 -0.121 0.000 1.012 150 L CA -1.367 53.203 54.840 -0.450 0.000 0.815 150 L CB 1.195 42.937 42.059 -0.527 0.000 1.295 150 L HN -0.084 nan 8.230 nan 0.000 0.438 151 Y N 1.004 121.265 120.300 -0.065 0.000 2.376 151 Y HA 0.407 4.953 4.550 -0.007 0.000 0.325 151 Y C -1.816 174.084 175.900 -0.001 0.000 1.199 151 Y CA -3.257 54.834 58.100 -0.014 0.000 1.206 151 Y CB 0.009 38.462 38.460 -0.012 0.000 1.229 151 Y HN 0.323 nan 8.280 nan 0.000 0.480 152 P HA 0.043 nan 4.420 nan 0.000 0.272 152 P C 0.080 177.497 177.300 0.195 0.000 1.223 152 P CA -0.080 63.149 63.100 0.216 0.000 0.784 152 P CB 1.440 33.322 31.700 0.305 0.000 0.923 153 E N 0.724 120.993 120.200 0.114 0.000 2.230 153 E HA -0.098 4.249 4.350 -0.006 0.000 0.192 153 E C 0.650 177.333 176.600 0.138 0.000 0.987 153 E CA 0.962 57.393 56.400 0.052 0.000 0.841 153 E CB 0.028 29.715 29.700 -0.022 0.000 0.783 153 E HN 0.402 nan 8.360 nan 0.000 0.481 154 Q N 0.044 119.938 119.800 0.157 0.000 2.245 154 Q HA 0.378 4.715 4.340 -0.006 0.000 0.256 154 Q C -1.164 175.006 176.000 0.285 0.000 0.942 154 Q CA -0.835 55.072 55.803 0.174 0.000 0.896 154 Q CB 1.174 29.811 28.738 -0.167 0.000 1.272 154 Q HN 0.217 nan 8.270 nan 0.000 0.442 155 L N 2.955 124.200 121.223 0.038 0.000 2.485 155 L HA 0.239 4.575 4.340 -0.006 0.000 0.275 155 L C -0.887 175.855 176.870 -0.213 0.000 1.207 155 L CA 1.051 55.577 54.840 -0.523 0.000 0.855 155 L CB 0.258 41.902 42.059 -0.693 0.000 1.114 155 L HN 0.652 nan 8.230 nan 0.000 0.485 156 K N 5.026 125.222 120.400 -0.340 0.000 2.340 156 K HA 0.765 5.081 4.320 -0.006 0.000 0.244 156 K C -1.039 175.386 176.600 -0.292 0.000 0.973 156 K CA -0.914 55.212 56.287 -0.270 0.000 0.828 156 K CB 2.180 34.498 32.500 -0.303 0.000 1.226 156 K HN 0.660 nan 8.250 nan 0.000 0.437 157 M N -1.549 117.917 119.600 -0.224 0.000 2.520 157 M HA 0.561 5.037 4.480 -0.006 0.000 0.283 157 M C -0.837 175.385 176.300 -0.131 0.000 1.237 157 M CA -0.355 54.844 55.300 -0.169 0.000 0.885 157 M CB 2.269 34.785 32.600 -0.141 0.000 1.727 157 M HN 0.460 nan 8.290 nan 0.000 0.468 158 T N 0.434 114.933 114.554 -0.092 0.000 2.762 158 T HA 0.843 5.189 4.350 -0.006 0.000 0.301 158 T C -1.873 172.795 174.700 -0.053 0.000 1.299 158 T CA -0.572 61.483 62.100 -0.075 0.000 1.005 158 T CB 1.772 70.596 68.868 -0.073 0.000 1.377 158 T HN 0.762 nan 8.240 nan 0.000 0.504 159 V N 2.884 122.767 119.914 -0.053 0.000 2.487 159 V HA 0.773 4.889 4.120 -0.006 0.000 0.298 159 V C -0.017 176.042 176.094 -0.059 0.000 1.028 159 V CA -0.576 61.693 62.300 -0.051 0.000 0.860 159 V CB 1.238 33.033 31.823 -0.047 0.000 0.991 159 V HN 0.842 nan 8.190 nan 0.000 0.427 160 V N 2.087 121.962 119.914 -0.065 0.000 3.074 160 V HA 0.735 4.851 4.120 -0.006 0.000 0.314 160 V C -0.700 175.348 176.094 -0.077 0.000 1.117 160 V CA -1.119 61.137 62.300 -0.073 0.000 1.014 160 V CB 2.243 34.036 31.823 -0.050 0.000 1.057 160 V HN 0.753 nan 8.190 nan 0.000 0.438 161 K N 1.379 121.732 120.400 -0.078 0.000 2.203 161 K HA 0.641 4.957 4.320 -0.006 0.000 0.251 161 K C -1.403 175.188 176.600 -0.014 0.000 0.944 161 K CA -0.915 55.340 56.287 -0.052 0.000 0.829 161 K CB 1.978 34.442 32.500 -0.060 0.000 1.125 161 K HN 0.490 nan 8.250 nan 0.000 0.430 162 L N 3.169 124.411 121.223 0.033 0.000 2.410 162 L HA 0.231 4.567 4.340 -0.006 0.000 0.273 162 L C -0.129 176.851 176.870 0.184 0.000 1.152 162 L CA 0.542 55.463 54.840 0.135 0.000 0.855 162 L CB 0.185 42.358 42.059 0.191 0.000 1.129 162 L HN 0.463 nan 8.230 nan 0.000 0.463 163 I N 2.395 123.046 120.570 0.135 0.000 2.441 163 I HA 0.275 4.441 4.170 -0.006 0.000 0.295 163 I C 0.399 176.302 176.117 -0.358 0.000 0.994 163 I CA -0.627 60.659 61.300 -0.022 0.000 1.144 163 I CB 1.845 39.867 38.000 0.036 0.000 1.314 163 I HN 0.719 nan 8.210 nan 0.000 0.445 164 S N 4.350 119.625 115.700 -0.710 0.000 2.576 164 S HA -0.034 4.433 4.470 -0.006 0.000 0.272 164 S C 1.204 175.391 174.600 -0.688 0.000 1.352 164 S CA -0.093 57.259 58.200 -1.415 0.000 1.021 164 S CB 0.552 63.272 63.200 -0.801 0.000 0.887 164 S HN 0.795 nan 8.310 nan 0.000 0.542 165 H N 2.156 120.830 119.070 -0.660 0.000 2.387 165 H HA -0.109 4.444 4.556 -0.006 0.000 0.299 165 H C 2.351 177.572 175.328 -0.178 0.000 1.090 165 H CA 1.761 57.667 56.048 -0.236 0.000 1.332 165 H CB -0.043 29.672 29.762 -0.077 0.000 1.386 165 H HN 0.815 nan 8.280 nan 0.000 0.516 166 R N 0.859 121.193 120.500 -0.277 0.000 2.083 166 R HA -0.160 4.176 4.340 -0.006 0.000 0.237 166 R C 2.394 178.515 176.300 -0.298 0.000 1.137 166 R CA 1.991 57.930 56.100 -0.268 0.000 0.951 166 R CB -0.219 29.982 30.300 -0.165 0.000 0.851 166 R HN 0.471 nan 8.270 nan 0.000 0.434 167 E N -0.385 119.614 120.200 -0.334 0.000 2.107 167 E HA -0.192 4.154 4.350 -0.006 0.000 0.191 167 E C 1.847 178.081 176.600 -0.609 0.000 0.982 167 E CA 1.175 57.302 56.400 -0.454 0.000 0.809 167 E CB -0.134 29.319 29.700 -0.412 0.000 0.756 167 E HN 0.439 nan 8.360 nan 0.000 0.459 168 c N 1.542 119.938 118.600 -0.339 0.000 2.432 168 c HA -0.055 4.511 4.570 -0.006 0.000 0.282 168 c C 1.392 175.482 174.090 -0.001 0.000 1.388 168 c CA 0.776 57.055 56.329 -0.083 0.000 1.777 168 c CB -0.937 41.634 42.510 0.102 0.000 1.882 168 c HN 0.462 nan 8.230 nan 0.000 0.520 169 Q N -0.717 118.993 119.800 -0.150 0.000 3.027 169 Q HA 0.180 4.517 4.340 -0.006 0.000 0.260 169 Q C 0.722 176.688 176.000 -0.057 0.000 1.379 169 Q CA 0.013 55.759 55.803 -0.095 0.000 1.038 169 Q CB -0.880 27.696 28.738 -0.270 0.000 1.578 169 Q HN 0.612 nan 8.270 nan 0.000 0.571 170 H N -0.049 119.066 119.070 0.075 0.000 2.655 170 H HA -0.339 4.213 4.556 -0.006 0.000 0.273 170 H C -0.117 175.169 175.328 -0.070 0.000 1.019 170 H CA 2.051 58.107 56.048 0.013 0.000 0.968 170 H CB -0.354 29.413 29.762 0.007 0.000 1.280 170 H HN 0.627 nan 8.280 nan 0.000 0.472 171 Y N -1.205 119.040 120.300 -0.091 0.000 2.762 171 Y HA 0.002 4.548 4.550 -0.006 0.000 0.218 171 Y C 1.662 177.336 175.900 -0.377 0.000 0.960 171 Y CA 0.612 58.529 58.100 -0.304 0.000 1.070 171 Y CB -0.416 37.925 38.460 -0.198 0.000 1.045 171 Y HN -0.071 nan 8.280 nan 0.000 0.466 172 Y N -0.344 120.108 120.300 0.255 0.000 2.527 172 Y HA 0.397 4.943 4.550 -0.006 0.000 0.247 172 Y C 1.175 177.163 175.900 0.145 0.000 1.138 172 Y CA -0.232 57.986 58.100 0.197 0.000 1.228 172 Y CB 0.280 38.900 38.460 0.267 0.000 1.252 172 Y HN 0.503 nan 8.280 nan 0.000 0.531 173 G N 0.526 109.461 108.800 0.224 0.000 2.564 173 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.273 173 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.273 173 G C 1.146 176.127 174.900 0.134 0.000 1.242 173 G CA 0.401 45.582 45.100 0.134 0.000 0.951 173 G HN 0.197 nan 8.290 nan 0.000 0.564 174 S N 0.760 116.522 115.700 0.105 0.000 2.603 174 S HA 0.069 4.535 4.470 -0.006 0.000 0.229 174 S C 1.801 176.490 174.600 0.148 0.000 0.972 174 S CA 1.489 59.755 58.200 0.110 0.000 0.935 174 S CB -0.072 63.173 63.200 0.075 0.000 0.769 174 S HN 0.565 nan 8.310 nan 0.000 0.536 175 E N 1.117 121.419 120.200 0.171 0.000 2.204 175 E HA -0.065 4.281 4.350 -0.006 0.000 0.194 175 E C 0.672 177.413 176.600 0.235 0.000 0.989 175 E CA 0.610 57.104 56.400 0.155 0.000 0.824 175 E CB -0.051 29.716 29.700 0.113 0.000 0.756 175 E HN 0.470 nan 8.360 nan 0.000 0.477 176 V N 0.377 120.486 119.914 0.324 0.000 2.509 176 V HA 0.347 4.464 4.120 -0.006 0.000 0.284 176 V C 0.250 176.563 176.094 0.365 0.000 1.047 176 V CA -0.695 61.828 62.300 0.371 0.000 0.952 176 V CB 1.241 33.285 31.823 0.369 0.000 0.988 176 V HN 0.053 nan 8.190 nan 0.000 0.469 177 T N 0.318 115.049 114.554 0.295 0.000 2.870 177 T HA 0.419 4.766 4.350 -0.006 0.000 0.277 177 T C 1.166 175.844 174.700 -0.036 0.000 1.000 177 T CA 0.169 62.388 62.100 0.199 0.000 0.982 177 T CB 1.247 70.220 68.868 0.176 0.000 1.249 177 T HN 1.018 nan 8.240 nan 0.000 0.589 178 T N -2.129 112.321 114.554 -0.174 0.000 3.085 178 T HA 0.128 4.474 4.350 -0.006 0.000 0.263 178 T C 1.229 175.800 174.700 -0.214 0.000 1.127 178 T CA 0.358 62.288 62.100 -0.284 0.000 1.103 178 T CB -0.381 68.393 68.868 -0.156 0.000 0.921 178 T HN 0.633 nan 8.240 nan 0.000 0.510 179 K N 0.382 120.733 120.400 -0.082 0.000 2.417 179 K HA 0.347 4.663 4.320 -0.006 0.000 0.196 179 K C 0.128 176.755 176.600 0.044 0.000 1.023 179 K CA 0.127 56.370 56.287 -0.073 0.000 1.122 179 K CB 0.034 32.579 32.500 0.075 0.000 0.850 179 K HN 0.458 nan 8.250 nan 0.000 0.521 180 M N 0.892 120.511 119.600 0.033 0.000 2.591 180 M HA 0.424 4.901 4.480 -0.006 0.000 0.306 180 M C -0.991 175.362 176.300 0.088 0.000 1.190 180 M CA -0.773 54.586 55.300 0.099 0.000 0.889 180 M CB 2.326 35.020 32.600 0.156 0.000 1.728 180 M HN -0.149 nan 8.290 nan 0.000 0.458 181 L N 1.048 122.348 121.223 0.129 0.000 2.362 181 L HA 0.580 4.917 4.340 -0.006 0.000 0.275 181 L C -1.274 175.723 176.870 0.213 0.000 0.998 181 L CA -0.757 54.191 54.840 0.180 0.000 0.820 181 L CB 2.193 44.354 42.059 0.171 0.000 1.270 181 L HN 0.768 nan 8.230 nan 0.000 0.415 182 c N 2.718 121.436 118.600 0.197 0.000 2.358 182 c HA 0.920 5.486 4.570 -0.006 0.000 0.342 182 c C 0.387 174.599 174.090 0.204 0.000 1.234 182 c CA -0.460 55.993 56.329 0.206 0.000 1.969 182 c CB 0.845 43.471 42.510 0.193 0.000 2.346 182 c HN 0.874 nan 8.230 nan 0.000 0.525 183 A N 1.803 124.769 122.820 0.244 0.000 2.547 183 A HA 0.981 5.298 4.320 -0.006 0.000 0.297 183 A C -0.527 177.148 177.584 0.152 0.000 1.056 183 A CA 0.335 52.450 52.037 0.130 0.000 0.688 183 A CB 1.300 20.272 19.000 -0.047 0.000 1.282 183 A HN 1.666 nan 8.150 nan 0.000 0.400 184 A N 0.293 123.128 122.820 0.025 0.000 5.450 184 A HA 0.611 4.928 4.320 -0.006 0.000 0.198 184 A C 0.327 177.778 177.584 -0.220 0.000 0.883 184 A CA 0.412 52.417 52.037 -0.054 0.000 0.784 184 A CB -0.685 18.276 19.000 -0.065 0.000 2.043 184 A HN 1.125 nan 8.150 nan 0.000 0.994 185 Q N -1.478 118.084 119.800 -0.397 0.000 2.114 185 Q HA -0.344 3.992 4.340 -0.006 0.000 0.204 185 Q C -0.564 175.421 176.000 -0.024 0.000 0.935 185 Q CA 2.125 57.828 55.803 -0.167 0.000 1.169 185 Q CB -1.141 27.559 28.738 -0.063 0.000 1.688 185 Q HN 0.750 nan 8.270 nan 0.000 0.540 186 W N -2.235 119.057 121.300 -0.013 0.000 5.121 186 W HA -0.288 4.368 4.660 -0.006 0.000 0.372 186 W C 0.934 177.443 176.519 -0.017 0.000 1.394 186 W CA 0.604 57.937 57.345 -0.020 0.000 0.885 186 W CB -1.388 28.051 29.460 -0.036 0.000 2.520 186 W HN 0.093 nan 8.180 nan 0.000 1.455 187 K N -1.147 119.309 120.400 0.093 0.000 2.335 187 K HA 0.174 4.490 4.320 -0.006 0.000 0.195 187 K C 1.026 177.647 176.600 0.035 0.000 1.058 187 K CA 0.964 57.286 56.287 0.059 0.000 0.988 187 K CB 0.678 33.189 32.500 0.018 0.000 0.880 187 K HN 0.101 nan 8.250 nan 0.000 0.513 188 T N 0.476 115.040 114.554 0.017 0.000 2.907 188 T HA 0.459 4.806 4.350 -0.006 0.000 0.292 188 T C -1.881 172.838 174.700 0.032 0.000 1.043 188 T CA -0.498 61.605 62.100 0.004 0.000 1.003 188 T CB 1.548 70.398 68.868 -0.030 0.000 1.084 188 T HN 0.053 nan 8.240 nan 0.000 0.483 189 D N 0.314 120.736 120.400 0.036 0.000 2.798 189 D HA 0.300 4.937 4.640 -0.006 0.000 0.265 189 D C -0.658 175.676 176.300 0.056 0.000 1.223 189 D CA -0.258 53.784 54.000 0.070 0.000 0.743 189 D CB 1.253 42.113 40.800 0.100 0.000 1.276 189 D HN 0.604 nan 8.370 nan 0.000 0.421 190 S N -0.171 115.579 115.700 0.083 0.000 2.645 190 S HA 0.738 5.205 4.470 -0.006 0.000 0.266 190 S C 0.212 174.831 174.600 0.031 0.000 1.258 190 S CA -0.434 57.800 58.200 0.057 0.000 0.990 190 S CB 1.443 64.697 63.200 0.091 0.000 0.967 190 S HN 0.744 nan 8.310 nan 0.000 0.556 191 c N -0.235 118.378 118.600 0.021 0.000 3.292 191 c HA 0.535 5.102 4.570 -0.006 0.000 0.369 191 c C -1.264 172.848 174.090 0.036 0.000 1.664 191 c CA -0.492 55.856 56.329 0.032 0.000 1.204 191 c CB 0.706 43.242 42.510 0.043 0.000 1.978 191 c HN 1.000 nan 8.230 nan 0.000 0.435 192 Q N 0.506 120.348 119.800 0.069 0.000 2.349 192 Q HA 0.422 4.758 4.340 -0.006 0.000 0.287 192 Q C 1.002 177.040 176.000 0.064 0.000 1.044 192 Q CA 2.183 58.047 55.803 0.101 0.000 0.918 192 Q CB 0.230 29.063 28.738 0.157 0.000 1.242 192 Q HN 1.564 nan 8.270 nan 0.000 0.405 193 G N 2.254 111.076 108.800 0.037 0.000 2.234 193 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.235 193 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.235 193 G C 0.438 175.308 174.900 -0.049 0.000 0.997 193 G CA 0.194 45.173 45.100 -0.201 0.000 0.623 193 G HN 0.640 nan 8.290 nan 0.000 0.514 194 D N 0.898 121.302 120.400 0.007 0.000 2.360 194 D HA 0.233 4.870 4.640 -0.006 0.000 0.210 194 D C 1.255 177.610 176.300 0.092 0.000 1.047 194 D CA 0.550 54.592 54.000 0.070 0.000 0.854 194 D CB 0.315 41.139 40.800 0.040 0.000 0.936 194 D HN 0.355 nan 8.370 nan 0.000 0.514 195 S N -0.521 115.209 115.700 0.050 0.000 2.563 195 S HA 0.318 4.785 4.470 -0.006 0.000 0.284 195 S C 1.592 176.159 174.600 -0.055 0.000 1.331 195 S CA 0.764 58.969 58.200 0.009 0.000 1.047 195 S CB 1.120 64.337 63.200 0.028 0.000 0.859 195 S HN 0.457 nan 8.310 nan 0.000 0.514 196 G N 1.656 110.419 108.800 -0.062 0.000 2.284 196 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.247 196 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.247 196 G C 0.490 175.427 174.900 0.062 0.000 1.012 196 G CA 0.039 45.104 45.100 -0.059 0.000 0.618 196 G HN 1.150 nan 8.290 nan 0.000 0.521 197 G N 1.213 110.103 108.800 0.151 0.000 2.667 197 G HA2 0.515 4.472 3.960 -0.006 0.000 0.250 197 G HA3 0.515 4.472 3.960 -0.006 0.000 0.250 197 G C -1.834 173.222 174.900 0.261 0.000 1.212 197 G CA 0.071 45.343 45.100 0.287 0.000 0.874 197 G HN 0.447 nan 8.290 nan 0.000 0.561 198 P HA 0.293 nan 4.420 nan 0.000 0.286 198 P C -1.042 176.354 177.300 0.159 0.000 1.261 198 P CA -0.640 62.597 63.100 0.228 0.000 0.821 198 P CB 1.999 33.873 31.700 0.289 0.000 1.013 199 L N 4.489 125.744 121.223 0.053 0.000 2.301 199 L HA 0.347 4.684 4.340 -0.006 0.000 0.278 199 L C -1.067 175.747 176.870 -0.094 0.000 1.022 199 L CA -0.610 54.165 54.840 -0.109 0.000 0.854 199 L CB 0.854 42.690 42.059 -0.372 0.000 1.226 199 L HN 0.028 nan 8.230 nan 0.000 0.429 200 V N 4.399 124.274 119.914 -0.065 0.000 2.427 200 V HA 0.482 4.598 4.120 -0.006 0.000 0.286 200 V C -0.233 175.803 176.094 -0.097 0.000 1.034 200 V CA -0.350 61.887 62.300 -0.104 0.000 0.893 200 V CB 1.269 33.035 31.823 -0.095 0.000 0.982 200 V HN 0.876 nan 8.190 nan 0.000 0.452 201 c N 2.908 121.440 118.600 -0.114 0.000 2.498 201 c HA 0.499 5.066 4.570 -0.006 0.000 0.316 201 c C 0.693 174.730 174.090 -0.088 0.000 1.209 201 c CA -0.779 55.495 56.329 -0.092 0.000 1.518 201 c CB 1.554 44.009 42.510 -0.093 0.000 2.147 201 c HN 0.817 nan 8.230 nan 0.000 0.483 202 S N 2.614 118.275 115.700 -0.065 0.000 2.423 202 S HA 0.353 4.819 4.470 -0.006 0.000 0.302 202 S C -0.501 174.066 174.600 -0.056 0.000 1.143 202 S CA -0.195 57.971 58.200 -0.055 0.000 1.080 202 S CB -0.437 62.742 63.200 -0.034 0.000 1.081 202 S HN 0.635 nan 8.310 nan 0.000 0.522 203 L N 5.624 126.810 121.223 -0.062 0.000 2.277 203 L HA 0.363 4.699 4.340 -0.006 0.000 0.284 203 L C 0.143 176.986 176.870 -0.045 0.000 1.028 203 L CA -0.292 54.514 54.840 -0.057 0.000 0.835 203 L CB 0.477 42.498 42.059 -0.063 0.000 1.215 203 L HN 0.835 nan 8.230 nan 0.000 0.425 204 Q N 3.410 123.187 119.800 -0.038 0.000 2.452 204 Q HA -0.239 4.097 4.340 -0.006 0.000 0.318 204 Q C 1.008 176.992 176.000 -0.025 0.000 1.386 204 Q CA 0.707 56.493 55.803 -0.030 0.000 0.872 204 Q CB -1.473 27.248 28.738 -0.028 0.000 1.151 204 Q HN 1.176 nan 8.270 nan 0.000 0.417 205 G N -0.250 108.535 108.800 -0.025 0.000 2.184 205 G HA2 -0.396 3.560 3.960 -0.006 0.000 0.264 205 G HA3 -0.396 3.560 3.960 -0.006 0.000 0.264 205 G C 0.079 174.966 174.900 -0.021 0.000 0.975 205 G CA 0.536 45.625 45.100 -0.018 0.000 0.642 205 G HN 0.445 nan 8.290 nan 0.000 0.536 206 R N 0.084 120.564 120.500 -0.033 0.000 2.494 206 R HA 0.620 4.956 4.340 -0.006 0.000 0.305 206 R C 0.506 176.763 176.300 -0.072 0.000 0.959 206 R CA -1.102 54.972 56.100 -0.044 0.000 0.864 206 R CB 0.340 30.614 30.300 -0.043 0.000 1.159 206 R HN 0.074 nan 8.270 nan 0.000 0.446 207 M N 3.365 122.908 119.600 -0.094 0.000 2.268 207 M HA 0.131 4.607 4.480 -0.006 0.000 0.349 207 M C -0.514 175.649 176.300 -0.227 0.000 1.485 207 M CA 0.654 55.852 55.300 -0.171 0.000 1.094 207 M CB 0.670 33.130 32.600 -0.233 0.000 1.843 207 M HN 0.579 nan 8.290 nan 0.000 0.460 208 T N 3.727 118.154 114.554 -0.212 0.000 2.893 208 T HA 0.432 4.779 4.350 -0.006 0.000 0.291 208 T C -0.225 174.351 174.700 -0.208 0.000 1.028 208 T CA -0.759 61.226 62.100 -0.191 0.000 0.995 208 T CB 2.253 71.051 68.868 -0.117 0.000 1.051 208 T HN 0.553 nan 8.240 nan 0.000 0.470 209 L N 3.462 124.573 121.223 -0.186 0.000 2.385 209 L HA 0.239 4.576 4.340 -0.006 0.000 0.285 209 L C 0.744 177.573 176.870 -0.068 0.000 1.125 209 L CA 0.343 55.099 54.840 -0.140 0.000 0.890 209 L CB 0.068 42.062 42.059 -0.109 0.000 1.251 209 L HN 0.808 nan 8.230 nan 0.000 0.445 210 T N 2.710 117.222 114.554 -0.070 0.000 3.009 210 T HA 0.178 4.524 4.350 -0.006 0.000 0.258 210 T C 0.722 175.421 174.700 -0.001 0.000 1.063 210 T CA 0.678 62.753 62.100 -0.041 0.000 1.139 210 T CB 0.435 69.259 68.868 -0.072 0.000 0.890 210 T HN 0.719 nan 8.240 nan 0.000 0.471 211 G N -0.025 108.773 108.800 -0.003 0.000 2.695 211 G HA2 0.684 4.641 3.960 -0.006 0.000 0.290 211 G HA3 0.684 4.641 3.960 -0.006 0.000 0.290 211 G C -1.883 173.101 174.900 0.140 0.000 1.410 211 G CA -0.791 44.356 45.100 0.078 0.000 0.844 211 G HN 0.245 nan 8.290 nan 0.000 0.478 212 I N 0.708 121.407 120.570 0.215 0.000 2.466 212 I HA 0.253 4.419 4.170 -0.006 0.000 0.289 212 I C 0.011 176.268 176.117 0.232 0.000 1.026 212 I CA -1.029 60.383 61.300 0.188 0.000 1.078 212 I CB 2.320 40.365 38.000 0.075 0.000 1.249 212 I HN 0.160 nan 8.210 nan 0.000 0.429 213 V N 5.159 125.211 119.914 0.231 0.000 2.539 213 V HA -0.058 4.059 4.120 -0.006 0.000 0.300 213 V C 0.904 176.961 176.094 -0.062 0.000 1.019 213 V CA 0.837 63.133 62.300 -0.008 0.000 1.160 213 V CB 0.676 32.537 31.823 0.064 0.000 0.901 213 V HN 0.985 nan 8.190 nan 0.000 0.481 214 S N 5.119 120.701 115.700 -0.198 0.000 3.249 214 S HA 0.326 4.792 4.470 -0.006 0.000 0.237 214 S C 0.045 174.664 174.600 0.031 0.000 1.007 214 S CA 0.082 58.296 58.200 0.025 0.000 0.811 214 S CB 0.537 63.811 63.200 0.124 0.000 0.832 214 S HN 0.893 nan 8.310 nan 0.000 0.573 215 W N -0.147 120.983 121.300 -0.283 0.000 2.923 215 W HA 0.618 5.274 4.660 -0.006 0.000 0.373 215 W C -0.586 175.799 176.519 -0.224 0.000 1.205 215 W CA -0.489 56.692 57.345 -0.273 0.000 1.180 215 W CB 0.345 29.654 29.460 -0.253 0.000 1.477 215 W HN 0.631 nan 8.180 nan 0.000 0.581 216 G N 1.082 109.993 108.800 0.184 0.000 2.361 216 G HA2 0.391 4.347 3.960 -0.006 0.000 0.299 216 G HA3 0.391 4.347 3.960 -0.006 0.000 0.299 216 G C -2.002 173.052 174.900 0.257 0.000 1.544 216 G CA -1.083 44.056 45.100 0.064 0.000 0.860 216 G HN 0.680 nan 8.290 nan 0.000 0.610 220 c N -0.095 118.541 118.600 0.060 0.000 2.481 220 c HA 0.744 5.311 4.570 -0.006 0.000 0.324 220 c C 1.017 175.148 174.090 0.069 0.000 1.170 220 c CA 0.625 56.993 56.329 0.064 0.000 1.361 220 c CB 0.223 42.768 42.510 0.059 0.000 1.977 220 c HN 2.496 nan 8.230 nan 0.000 0.459 221 A N 2.873 125.753 122.820 0.100 0.000 2.832 221 A HA -0.175 4.142 4.320 -0.006 0.000 0.280 221 A C 0.493 178.145 177.584 0.113 0.000 1.464 221 A CA 1.369 53.489 52.037 0.139 0.000 0.804 221 A CB -2.011 17.053 19.000 0.107 0.000 1.020 221 A HN 0.839 nan 8.150 nan 0.000 0.563 222 L N -1.245 119.998 121.223 0.034 0.000 2.564 222 L HA 0.155 4.492 4.340 -0.006 0.000 0.158 222 L C 1.598 178.256 176.870 -0.354 0.000 1.506 222 L CA 0.213 54.990 54.840 -0.104 0.000 3.117 222 L CB -0.536 41.457 42.059 -0.109 0.000 2.996 222 L HN 0.425 nan 8.230 nan 0.000 0.992 223 D N 0.793 119.867 120.400 -2.211 0.000 3.044 223 D HA -0.188 4.449 4.640 -0.006 0.000 0.205 223 D C -0.113 175.418 176.300 -1.282 0.000 1.166 223 D CA 1.270 54.271 54.000 -1.666 0.000 0.701 223 D CB -0.605 39.556 40.800 -1.065 0.000 1.028 223 D HN 0.227 nan 8.370 nan 0.000 0.396 224 K N 0.042 119.897 120.400 -0.908 0.000 2.687 224 K HA 0.318 4.635 4.320 -0.006 0.000 0.197 224 K C -2.575 174.024 176.600 -0.002 0.000 1.049 224 K CA -1.580 54.420 56.287 -0.477 0.000 1.030 224 K CB 1.785 34.136 32.500 -0.248 0.000 1.261 224 K HN 0.002 nan 8.250 nan 0.000 0.565 225 P HA 0.034 nan 4.420 nan 0.000 0.272 225 P C 0.468 177.916 177.300 0.247 0.000 1.230 225 P CA -0.164 63.146 63.100 0.350 0.000 0.788 225 P CB 0.677 32.597 31.700 0.368 0.000 0.949 226 G N 0.392 109.295 108.800 0.171 0.000 2.432 226 G HA2 0.413 4.370 3.960 -0.006 0.000 0.257 226 G HA3 0.413 4.370 3.960 -0.006 0.000 0.257 226 G C -0.758 173.999 174.900 -0.240 0.000 1.238 226 G CA -0.249 44.810 45.100 -0.068 0.000 0.838 226 G HN 0.333 nan 8.290 nan 0.000 0.547 227 V N 2.425 121.890 119.914 -0.749 0.000 2.435 227 V HA 0.444 4.561 4.120 -0.006 0.000 0.290 227 V C -0.887 174.709 176.094 -0.830 0.000 1.030 227 V CA -0.631 61.172 62.300 -0.828 0.000 0.881 227 V CB 0.890 31.667 31.823 -1.743 0.000 0.983 227 V HN 0.628 nan 8.190 nan 0.000 0.445 228 Y N 0.837 121.014 120.300 -0.205 0.000 2.485 228 Y HA 0.487 5.033 4.550 -0.006 0.000 0.345 228 Y C 0.804 176.697 175.900 -0.012 0.000 0.998 228 Y CA -0.943 57.111 58.100 -0.076 0.000 1.059 228 Y CB 1.716 40.158 38.460 -0.030 0.000 1.234 228 Y HN 0.509 nan 8.280 nan 0.000 0.461 229 T N 2.894 117.537 114.554 0.148 0.000 2.799 229 T HA 0.136 4.482 4.350 -0.006 0.000 0.296 229 T C 0.259 175.058 174.700 0.166 0.000 0.947 229 T CA -0.456 61.718 62.100 0.124 0.000 1.141 229 T CB -0.029 68.831 68.868 -0.014 0.000 0.891 229 T HN 0.395 nan 8.240 nan 0.000 0.533 230 R N 3.923 124.546 120.500 0.204 0.000 2.351 230 R HA 0.164 4.501 4.340 -0.006 0.000 0.321 230 R C 1.125 177.601 176.300 0.293 0.000 1.182 230 R CA -0.259 55.930 56.100 0.148 0.000 1.011 230 R CB -0.265 29.989 30.300 -0.076 0.000 1.048 230 R HN 0.531 nan 8.270 nan 0.000 0.490 231 V N 2.572 122.619 119.914 0.223 0.000 2.324 231 V HA -0.323 3.794 4.120 -0.006 0.000 0.250 231 V C 2.244 178.485 176.094 0.246 0.000 1.060 231 V CA 2.328 64.774 62.300 0.243 0.000 1.042 231 V CB -0.509 31.388 31.823 0.123 0.000 0.650 231 V HN 0.903 nan 8.190 nan 0.000 0.450 232 S N -0.293 115.512 115.700 0.176 0.000 2.440 232 S HA -0.262 4.204 4.470 -0.006 0.000 0.238 232 S C 1.637 176.243 174.600 0.010 0.000 1.010 232 S CA 1.729 59.988 58.200 0.098 0.000 0.972 232 S CB -0.627 62.638 63.200 0.108 0.000 0.774 232 S HN 0.738 nan 8.310 nan 0.000 0.501 233 H N -0.602 118.397 119.070 -0.118 0.000 2.539 233 H HA 0.394 4.947 4.556 -0.006 0.000 0.269 233 H C 0.207 175.249 175.328 -0.478 0.000 0.980 233 H CA -0.229 55.618 56.048 -0.334 0.000 1.152 233 H CB -0.161 29.437 29.762 -0.273 0.000 1.407 233 H HN 0.559 nan 8.280 nan 0.000 0.564 234 F N -0.824 119.183 119.950 0.096 0.000 2.683 234 F HA 0.193 4.716 4.527 -0.006 0.000 0.306 234 F C 1.429 177.335 175.800 0.176 0.000 1.102 234 F CA -0.056 58.033 58.000 0.148 0.000 1.244 234 F CB 0.270 39.347 39.000 0.128 0.000 1.029 234 F HN 0.026 nan 8.300 nan 0.000 0.545 235 L N 0.786 122.105 121.223 0.159 0.000 2.043 235 L HA -0.179 4.158 4.340 -0.006 0.000 0.212 235 L C -0.403 176.525 176.870 0.097 0.000 1.075 235 L CA 1.744 56.638 54.840 0.090 0.000 0.752 235 L CB -1.658 40.384 42.059 -0.027 0.000 0.891 235 L HN 0.087 nan 8.230 nan 0.000 0.432 236 P HA -0.215 nan 4.420 nan 0.000 0.216 236 P C 1.210 178.611 177.300 0.168 0.000 1.153 236 P CA 1.304 64.454 63.100 0.084 0.000 0.848 236 P CB -0.109 31.634 31.700 0.071 0.000 0.787 237 W N 0.298 121.669 121.300 0.118 0.000 2.358 237 W HA -0.130 4.526 4.660 -0.006 0.000 0.303 237 W C 1.921 178.546 176.519 0.176 0.000 1.208 237 W CA 1.313 58.780 57.345 0.203 0.000 1.274 237 W CB -0.715 28.931 29.460 0.310 0.000 1.138 237 W HN -0.204 nan 8.180 nan 0.000 0.515 238 I N 0.448 121.191 120.570 0.288 0.000 2.142 238 I HA -0.319 3.847 4.170 -0.006 0.000 0.240 238 I C 2.650 178.635 176.117 -0.219 0.000 1.078 238 I CA 1.613 62.904 61.300 -0.016 0.000 1.343 238 I CB -0.723 37.341 38.000 0.108 0.000 1.046 238 I HN -0.090 nan 8.210 nan 0.000 0.405 239 R N 0.714 121.142 120.500 -0.120 0.000 2.091 239 R HA -0.168 4.168 4.340 -0.006 0.000 0.238 239 R C 2.533 178.703 176.300 -0.217 0.000 1.136 239 R CA 1.968 57.971 56.100 -0.162 0.000 0.959 239 R CB -0.464 29.780 30.300 -0.092 0.000 0.856 239 R HN 0.490 nan 8.270 nan 0.000 0.437 240 S N -0.260 115.311 115.700 -0.214 0.000 2.447 240 S HA -0.111 4.355 4.470 -0.006 0.000 0.233 240 S C 1.457 175.763 174.600 -0.492 0.000 1.006 240 S CA 0.817 58.834 58.200 -0.305 0.000 0.957 240 S CB -0.226 62.803 63.200 -0.285 0.000 0.773 240 S HN 0.429 nan 8.310 nan 0.000 0.507 241 H N 0.953 119.704 119.070 -0.531 0.000 2.622 241 H HA 0.180 4.733 4.556 -0.006 0.000 0.269 241 H C 1.497 176.444 175.328 -0.634 0.000 0.977 241 H CA 1.287 56.985 56.048 -0.584 0.000 1.179 241 H CB 0.383 29.619 29.762 -0.877 0.000 1.458 241 H HN 0.710 nan 8.280 nan 0.000 0.531 242 T N -2.360 111.822 114.554 -0.620 0.000 3.069 242 T HA 0.168 4.515 4.350 -0.006 0.000 0.252 242 T C 1.546 176.060 174.700 -0.310 0.000 1.053 242 T CA -0.255 61.306 62.100 -0.898 0.000 0.964 242 T CB 0.670 68.856 68.868 -1.136 0.000 1.005 242 T HN 0.115 nan 8.240 nan 0.000 0.532 243 K N 1.011 121.300 120.400 -0.185 0.000 2.025 243 K HA 0.277 4.593 4.320 -0.006 0.000 0.211 243 K C 0.922 177.535 176.600 0.022 0.000 1.029 243 K CA 0.718 56.964 56.287 -0.068 0.000 0.948 243 K CB 0.176 32.620 32.500 -0.093 0.000 0.768 243 K HN 0.469 nan 8.250 nan 0.000 0.446 244 E N 0.000 120.200 120.200 0.000 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.418 56.400 0.031 0.000 0.976 244 E CB 0.000 29.709 29.700 0.015 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440