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 1ojw_1_B DATA FIRST_RESID 3 DATA SEQUENCE DcGLPPDVPN AQPALEGRTS FPEDTVITYK cEESFVKIPG EKDSVIcLKG DATA SEQUENCE SQWSDIEEFc NRScEVPTRL NSASLKQPYI TQNYFPVGTV VEYEcRPGYR DATA SEQUENCE REPSLSPKLT cLQNLKWSTA VEFcKKKScP NPGEIRNGQI DVPGGILFGA DATA SEQUENCE TISFScNTGY KLFGSTSSFc LISGSSVQWS DPLPEcREIY cPAPPQIDNG DATA SEQUENCE IIQGERDHYG YRQSVTYAcN KGFTMIGEHS IYcTVNNDEG EWSGPPPEcR DATA SEQUENCE G 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.248 176.300 -0.086 0.000 2.045 3 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 3 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 4 c N 0.807 119.342 118.600 -0.110 0.000 2.365 4 c HA 0.899 5.468 4.570 -0.001 0.000 0.349 4 c C 1.482 175.689 174.090 0.196 0.000 1.191 4 c CA -0.341 55.914 56.329 -0.123 0.000 2.114 4 c CB 1.027 43.118 42.510 -0.698 0.000 2.367 4 c HN 0.661 nan 8.230 nan 0.000 0.530 5 G N 0.750 109.720 108.800 0.285 0.000 2.489 5 G HA2 0.474 4.434 3.960 -0.001 0.000 0.271 5 G HA3 0.474 4.434 3.960 -0.001 0.000 0.271 5 G C -0.240 175.133 174.900 0.789 0.000 1.427 5 G CA -0.703 44.623 45.100 0.376 0.000 1.057 5 G HN 0.783 nan 8.290 nan 0.000 0.532 6 L N 1.567 123.135 121.223 0.574 0.000 2.514 6 L HA 0.175 4.514 4.340 -0.001 0.000 0.280 6 L C -1.711 175.311 176.870 0.254 0.000 1.223 6 L CA -1.340 53.816 54.840 0.525 0.000 0.864 6 L CB -0.050 42.157 42.059 0.247 0.000 1.118 6 L HN 0.256 nan 8.230 nan 0.000 0.494 7 P HA 0.161 nan 4.420 nan 0.000 0.271 7 P C -2.394 174.646 177.300 -0.432 0.000 1.244 7 P CA -1.004 61.362 63.100 -1.224 0.000 0.793 7 P CB -0.383 30.470 31.700 -1.411 0.000 0.984 8 P HA 0.096 nan 4.420 nan 0.000 0.274 8 P C -0.458 176.846 177.300 0.006 0.000 1.264 8 P CA 0.378 63.436 63.100 -0.070 0.000 0.795 8 P CB 0.170 31.839 31.700 -0.052 0.000 1.064 9 D N -0.439 119.962 120.400 0.002 0.000 2.193 9 D HA 0.358 4.997 4.640 -0.001 0.000 0.244 9 D C -1.288 174.984 176.300 -0.048 0.000 1.064 9 D CA -0.083 53.926 54.000 0.015 0.000 0.845 9 D CB 0.574 41.374 40.800 -0.000 0.000 1.148 9 D HN -0.125 nan 8.370 nan 0.000 0.464 10 V N 4.306 124.185 119.914 -0.058 0.000 2.483 10 V HA 0.399 4.518 4.120 -0.001 0.000 0.297 10 V C -2.268 173.731 176.094 -0.158 0.000 1.027 10 V CA -1.967 60.227 62.300 -0.176 0.000 0.855 10 V CB 1.621 33.201 31.823 -0.404 0.000 0.995 10 V HN 0.462 nan 8.190 nan 0.000 0.424 11 P HA 0.149 nan 4.420 nan 0.000 0.262 11 P C 0.412 177.489 177.300 -0.372 0.000 1.182 11 P CA 0.591 63.549 63.100 -0.238 0.000 0.761 11 P CB 0.154 31.716 31.700 -0.231 0.000 0.795 12 N N -1.080 117.395 118.700 -0.376 0.000 2.936 12 N HA -0.201 4.538 4.740 -0.001 0.000 0.236 12 N C -0.094 175.214 175.510 -0.337 0.000 0.930 12 N CA 1.724 54.454 53.050 -0.533 0.000 0.966 12 N CB -1.726 36.081 38.487 -1.134 0.000 1.090 12 N HN 0.590 nan 8.380 nan 0.000 0.592 13 A N -0.142 122.556 122.820 -0.203 0.000 2.435 13 A HA 0.749 5.068 4.320 -0.001 0.000 0.304 13 A C -0.780 176.878 177.584 0.123 0.000 1.064 13 A CA -0.484 51.543 52.037 -0.016 0.000 0.727 13 A CB 1.864 20.890 19.000 0.043 0.000 1.284 13 A HN -0.010 nan 8.150 nan 0.000 0.415 14 Q N 1.991 121.874 119.800 0.139 0.000 2.290 14 Q HA 0.394 4.733 4.340 -0.001 0.000 0.269 14 Q C -2.757 173.211 176.000 -0.053 0.000 1.016 14 Q CA -1.932 53.909 55.803 0.062 0.000 0.754 14 Q CB 2.325 31.073 28.738 0.018 0.000 1.247 14 Q HN 0.577 nan 8.270 nan 0.000 0.451 15 P HA 0.070 nan 4.420 nan 0.000 0.268 15 P C -0.781 176.332 177.300 -0.311 0.000 1.204 15 P CA -0.108 62.618 63.100 -0.625 0.000 0.768 15 P CB 0.666 31.802 31.700 -0.940 0.000 0.842 16 A N 4.290 126.953 122.820 -0.261 0.000 2.666 16 A HA 0.255 4.575 4.320 -0.001 0.000 0.312 16 A C 1.228 178.748 177.584 -0.106 0.000 1.471 16 A CA -0.438 51.522 52.037 -0.130 0.000 1.134 16 A CB -0.947 18.004 19.000 -0.081 0.000 1.129 16 A HN 0.502 nan 8.150 nan 0.000 0.539 17 L N 0.783 121.978 121.223 -0.048 0.000 2.209 17 L HA 0.109 4.449 4.340 -0.001 0.000 0.207 17 L C 1.015 177.966 176.870 0.135 0.000 1.094 17 L CA 0.723 55.618 54.840 0.091 0.000 0.790 17 L CB -0.476 41.695 42.059 0.187 0.000 0.932 17 L HN 0.772 nan 8.230 nan 0.000 0.447 18 E N -0.637 119.602 120.200 0.065 0.000 2.833 18 E HA -0.223 4.127 4.350 -0.001 0.000 0.289 18 E C 1.041 177.673 176.600 0.054 0.000 0.980 18 E CA 0.148 56.581 56.400 0.055 0.000 0.897 18 E CB -1.471 28.266 29.700 0.061 0.000 1.440 18 E HN 0.627 nan 8.360 nan 0.000 0.410 19 G N -0.184 108.647 108.800 0.052 0.000 2.179 19 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.260 19 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.260 19 G C 0.320 175.233 174.900 0.021 0.000 0.977 19 G CA 0.609 45.729 45.100 0.033 0.000 0.641 19 G HN 0.292 nan 8.290 nan 0.000 0.533 20 R N -0.234 120.290 120.500 0.040 0.000 2.577 20 R HA 0.622 4.962 4.340 -0.001 0.000 0.269 20 R C 1.504 177.713 176.300 -0.152 0.000 1.084 20 R CA 0.350 56.414 56.100 -0.060 0.000 1.163 20 R CB 0.484 30.746 30.300 -0.063 0.000 1.100 20 R HN 0.341 nan 8.270 nan 0.000 0.547 21 T N -4.137 110.208 114.554 -0.349 0.000 2.992 21 T HA 0.098 4.448 4.350 -0.001 0.000 0.255 21 T C 0.509 174.836 174.700 -0.621 0.000 0.938 21 T CA -0.299 61.601 62.100 -0.334 0.000 0.895 21 T CB 0.628 69.412 68.868 -0.139 0.000 1.221 21 T HN 0.314 nan 8.240 nan 0.000 0.512 22 S N 1.008 116.272 115.700 -0.726 0.000 2.552 22 S HA 0.717 5.187 4.470 -0.001 0.000 0.314 22 S C -1.685 172.507 174.600 -0.681 0.000 1.099 22 S CA -0.818 57.030 58.200 -0.587 0.000 1.070 22 S CB 0.182 63.231 63.200 -0.252 0.000 0.998 22 S HN 0.305 nan 8.310 nan 0.000 0.474 23 F N 5.611 125.588 119.950 0.045 0.000 2.426 23 F HA 0.475 5.001 4.527 -0.001 0.000 0.348 23 F C -2.013 173.744 175.800 -0.072 0.000 1.124 23 F CA -2.505 55.509 58.000 0.023 0.000 1.008 23 F CB 1.136 40.212 39.000 0.127 0.000 1.139 23 F HN 0.315 nan 8.300 nan 0.000 0.452 24 P HA -0.004 nan 4.420 nan 0.000 0.271 24 P C -0.143 177.144 177.300 -0.022 0.000 1.218 24 P CA -0.294 62.812 63.100 0.009 0.000 0.780 24 P CB 0.819 32.528 31.700 0.015 0.000 0.901 25 E N 1.403 121.567 120.200 -0.061 0.000 2.508 25 E HA -0.199 4.150 4.350 -0.001 0.000 0.266 25 E C -0.048 176.517 176.600 -0.058 0.000 1.010 25 E CA 0.633 56.980 56.400 -0.089 0.000 0.955 25 E CB -0.094 29.562 29.700 -0.074 0.000 0.946 25 E HN 0.391 nan 8.360 nan 0.000 0.454 26 D N 0.928 121.285 120.400 -0.070 0.000 2.495 26 D HA -0.151 4.488 4.640 -0.001 0.000 0.175 26 D C -0.529 175.770 176.300 -0.002 0.000 1.040 26 D CA 1.523 55.504 54.000 -0.031 0.000 1.049 26 D CB -1.354 39.436 40.800 -0.017 0.000 1.105 26 D HN 0.491 nan 8.370 nan 0.000 0.457 27 T N 1.312 115.868 114.554 0.004 0.000 2.778 27 T HA 0.235 4.584 4.350 -0.001 0.000 0.282 27 T C 0.473 175.238 174.700 0.108 0.000 0.983 27 T CA 0.105 62.247 62.100 0.070 0.000 1.193 27 T CB 0.722 69.678 68.868 0.147 0.000 0.938 27 T HN -0.071 nan 8.240 nan 0.000 0.523 28 V N 6.565 126.535 119.914 0.093 0.000 2.407 28 V HA 0.415 4.535 4.120 -0.001 0.000 0.278 28 V C 0.332 176.453 176.094 0.046 0.000 1.037 28 V CA -0.642 61.715 62.300 0.095 0.000 0.900 28 V CB 1.286 33.136 31.823 0.045 0.000 0.983 28 V HN 0.734 nan 8.190 nan 0.000 0.459 29 I N 3.896 124.470 120.570 0.007 0.000 2.433 29 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 29 I C 0.162 176.159 176.117 -0.200 0.000 1.001 29 I CA -0.101 61.080 61.300 -0.199 0.000 1.119 29 I CB 2.346 40.031 38.000 -0.525 0.000 1.289 29 I HN 0.543 nan 8.210 nan 0.000 0.438 30 T N 5.662 120.104 114.554 -0.187 0.000 2.902 30 T HA 0.475 4.825 4.350 -0.001 0.000 0.283 30 T C -0.748 173.854 174.700 -0.163 0.000 1.009 30 T CA -0.201 61.837 62.100 -0.104 0.000 1.051 30 T CB 0.824 69.658 68.868 -0.057 0.000 0.999 30 T HN 0.182 nan 8.240 nan 0.000 0.474 31 Y N 1.474 121.726 120.300 -0.080 0.000 2.342 31 Y HA 0.420 4.970 4.550 -0.001 0.000 0.334 31 Y C 0.891 176.866 175.900 0.125 0.000 1.067 31 Y CA -0.818 57.303 58.100 0.036 0.000 1.128 31 Y CB 1.207 39.769 38.460 0.170 0.000 1.200 31 Y HN 0.181 nan 8.280 nan 0.000 0.464 32 K N 2.956 123.482 120.400 0.211 0.000 2.265 32 K HA 0.351 4.670 4.320 -0.001 0.000 0.267 32 K C -0.617 176.067 176.600 0.140 0.000 0.994 32 K CA -0.514 55.868 56.287 0.160 0.000 0.860 32 K CB 1.288 33.836 32.500 0.079 0.000 1.099 32 K HN 0.743 nan 8.250 nan 0.000 0.448 33 c N 2.061 120.736 118.600 0.126 0.000 2.837 33 c HA -0.002 4.568 4.570 -0.001 0.000 0.381 33 c C 1.248 175.381 174.090 0.072 0.000 1.298 33 c CA -0.076 56.274 56.329 0.034 0.000 2.083 33 c CB -0.303 42.242 42.510 0.058 0.000 2.664 33 c HN 0.707 nan 8.230 nan 0.000 0.736 34 E N -0.400 119.853 120.200 0.087 0.000 2.259 34 E HA 0.249 4.598 4.350 -0.001 0.000 0.257 34 E C -0.373 176.354 176.600 0.212 0.000 0.998 34 E CA -0.607 55.870 56.400 0.129 0.000 0.866 34 E CB 0.569 30.328 29.700 0.097 0.000 1.220 34 E HN 0.603 nan 8.360 nan 0.000 0.415 35 E N 0.190 120.480 120.200 0.150 0.000 2.534 35 E HA -0.111 4.238 4.350 -0.001 0.000 0.264 35 E C -0.326 176.321 176.600 0.077 0.000 0.981 35 E CA 0.866 57.328 56.400 0.104 0.000 0.948 35 E CB 0.254 29.995 29.700 0.068 0.000 0.934 35 E HN 0.528 nan 8.360 nan 0.000 0.459 36 S N 0.391 116.066 115.700 -0.041 0.000 3.261 36 S HA -0.236 4.233 4.470 -0.001 0.000 0.287 36 S C -0.549 173.726 174.600 -0.542 0.000 1.281 36 S CA 0.956 58.998 58.200 -0.262 0.000 1.053 36 S CB -1.269 61.729 63.200 -0.336 0.000 1.251 36 S HN 0.487 nan 8.310 nan 0.000 0.659 37 F N 0.181 120.133 119.950 0.003 0.000 2.539 37 F HA 0.621 5.147 4.527 -0.001 0.000 0.318 37 F C -0.070 175.742 175.800 0.019 0.000 1.135 37 F CA -0.801 57.196 58.000 -0.005 0.000 0.915 37 F CB 1.892 40.863 39.000 -0.049 0.000 1.176 37 F HN -0.077 nan 8.300 nan 0.000 0.440 38 V N 3.836 123.895 119.914 0.242 0.000 2.656 38 V HA 0.336 4.456 4.120 -0.001 0.000 0.307 38 V C -0.541 175.651 176.094 0.163 0.000 1.051 38 V CA -1.330 61.092 62.300 0.204 0.000 0.893 38 V CB 2.168 34.130 31.823 0.231 0.000 0.999 38 V HN 0.660 nan 8.190 nan 0.000 0.426 39 K N 4.161 124.609 120.400 0.079 0.000 2.412 39 K HA 0.326 4.645 4.320 -0.001 0.000 0.281 39 K C -0.523 175.937 176.600 -0.234 0.000 1.027 39 K CA -0.286 56.024 56.287 0.038 0.000 0.989 39 K CB 0.556 33.178 32.500 0.203 0.000 0.935 39 K HN 0.419 nan 8.250 nan 0.000 0.475 40 I N 4.712 125.114 120.570 -0.281 0.000 2.710 40 I HA 0.008 4.178 4.170 -0.001 0.000 0.286 40 I C -1.953 173.959 176.117 -0.342 0.000 1.181 40 I CA -1.692 59.275 61.300 -0.555 0.000 1.430 40 I CB 0.294 38.145 38.000 -0.248 0.000 1.367 40 I HN 0.581 nan 8.210 nan 0.000 0.577 41 P HA 0.174 nan 4.420 nan 0.000 0.271 41 P C 0.730 177.961 177.300 -0.115 0.000 1.216 41 P CA 0.411 63.397 63.100 -0.191 0.000 0.771 41 P CB 0.904 32.516 31.700 -0.146 0.000 0.864 42 G N 1.464 110.215 108.800 -0.083 0.000 2.205 42 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.261 42 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.261 42 G C 0.155 175.017 174.900 -0.063 0.000 0.980 42 G CA -0.173 44.890 45.100 -0.062 0.000 0.632 42 G HN 0.558 nan 8.290 nan 0.000 0.533 43 E N 0.749 120.909 120.200 -0.067 0.000 2.313 43 E HA 0.362 4.712 4.350 -0.001 0.000 0.272 43 E C 0.231 176.754 176.600 -0.128 0.000 1.038 43 E CA -0.627 55.737 56.400 -0.059 0.000 0.863 43 E CB 0.802 30.503 29.700 0.001 0.000 1.060 43 E HN 0.284 nan 8.360 nan 0.000 0.402 44 K N 1.891 122.195 120.400 -0.161 0.000 2.401 44 K HA -0.019 4.300 4.320 -0.001 0.000 0.278 44 K C 0.049 176.291 176.600 -0.596 0.000 1.018 44 K CA 0.268 56.397 56.287 -0.263 0.000 0.981 44 K CB 0.324 32.709 32.500 -0.191 0.000 0.933 44 K HN 0.477 nan 8.250 nan 0.000 0.477 45 D N -0.245 119.733 120.400 -0.703 0.000 2.582 45 D HA 0.085 4.725 4.640 -0.001 0.000 0.246 45 D C -0.321 175.640 176.300 -0.564 0.000 1.334 45 D CA -0.278 52.925 54.000 -1.327 0.000 0.805 45 D CB 0.574 40.822 40.800 -0.919 0.000 1.087 45 D HN 0.095 nan 8.370 nan 0.000 0.499 46 S N -0.529 114.983 115.700 -0.312 0.000 2.599 46 S HA 0.772 5.241 4.470 -0.001 0.000 0.287 46 S C -0.616 173.974 174.600 -0.017 0.000 1.105 46 S CA -0.587 57.570 58.200 -0.072 0.000 0.899 46 S CB 2.150 65.309 63.200 -0.069 0.000 1.100 46 S HN 0.240 nan 8.310 nan 0.000 0.482 47 V N 0.167 120.127 119.914 0.077 0.000 3.074 47 V HA 0.831 4.951 4.120 -0.001 0.000 0.314 47 V C -0.831 175.418 176.094 0.259 0.000 1.117 47 V CA -0.834 61.556 62.300 0.150 0.000 1.014 47 V CB 1.692 33.611 31.823 0.159 0.000 1.057 47 V HN 0.878 nan 8.190 nan 0.000 0.438 48 I N 1.563 122.339 120.570 0.344 0.000 2.569 48 I HA 0.565 4.734 4.170 -0.001 0.000 0.290 48 I C -0.410 175.790 176.117 0.139 0.000 1.088 48 I CA -0.470 60.985 61.300 0.259 0.000 1.047 48 I CB 1.530 39.588 38.000 0.095 0.000 1.237 48 I HN 1.140 nan 8.210 nan 0.000 0.421 49 c N 8.605 127.062 118.600 -0.237 0.000 2.555 49 c HA 0.534 5.103 4.570 -0.001 0.000 0.385 49 c C 0.030 173.931 174.090 -0.315 0.000 1.296 49 c CA -0.441 55.461 56.329 -0.712 0.000 1.757 49 c CB -1.816 40.072 42.510 -1.037 0.000 2.445 49 c HN 0.679 nan 8.230 nan 0.000 0.571 50 L N 4.996 126.076 121.223 -0.238 0.000 2.491 50 L HA 0.575 4.914 4.340 -0.001 0.000 0.264 50 L C 0.358 177.152 176.870 -0.128 0.000 1.053 50 L CA -1.053 53.709 54.840 -0.130 0.000 0.858 50 L CB 0.309 42.327 42.059 -0.068 0.000 1.519 50 L HN 0.425 nan 8.230 nan 0.000 0.508 51 K N 0.611 120.963 120.400 -0.081 0.000 2.448 51 K HA 0.299 4.618 4.320 -0.001 0.000 0.278 51 K C 0.651 177.214 176.600 -0.063 0.000 1.009 51 K CA 0.826 57.073 56.287 -0.067 0.000 0.995 51 K CB 0.256 32.730 32.500 -0.045 0.000 0.917 51 K HN 0.880 nan 8.250 nan 0.000 0.481 52 G N 1.333 110.096 108.800 -0.061 0.000 2.144 52 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.218 52 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.218 52 G C 0.151 175.014 174.900 -0.061 0.000 0.988 52 G CA 0.188 45.260 45.100 -0.047 0.000 0.659 52 G HN 0.794 nan 8.290 nan 0.000 0.522 53 S N -1.975 113.665 115.700 -0.101 0.000 3.628 53 S HA -0.252 4.217 4.470 -0.001 0.000 0.373 53 S C 0.131 174.646 174.600 -0.141 0.000 0.968 53 S CA 2.353 60.470 58.200 -0.138 0.000 1.215 53 S CB -0.980 62.178 63.200 -0.070 0.000 0.912 53 S HN 2.136 nan 8.310 nan 0.000 0.495 54 Q N 0.782 120.483 119.800 -0.166 0.000 2.309 54 Q HA 0.652 4.992 4.340 -0.001 0.000 0.270 54 Q C -0.643 175.301 176.000 -0.093 0.000 1.023 54 Q CA -0.585 55.173 55.803 -0.076 0.000 0.758 54 Q CB 0.778 29.502 28.738 -0.023 0.000 1.247 54 Q HN 0.551 nan 8.270 nan 0.000 0.455 55 W N 2.374 123.685 121.300 0.018 0.000 2.126 55 W HA 0.316 4.975 4.660 -0.001 0.000 0.346 55 W C 0.846 177.365 176.519 0.000 0.000 1.279 55 W CA -0.290 57.060 57.345 0.008 0.000 1.259 55 W CB 0.816 30.285 29.460 0.014 0.000 1.133 55 W HN 0.705 nan 8.180 nan 0.000 0.592 56 S N 0.710 116.575 115.700 0.275 0.000 2.596 56 S HA 0.068 4.537 4.470 -0.001 0.000 0.260 56 S C 0.015 174.678 174.600 0.105 0.000 1.336 56 S CA -0.810 57.472 58.200 0.137 0.000 0.993 56 S CB 0.704 63.965 63.200 0.102 0.000 0.923 56 S HN 0.473 nan 8.310 nan 0.000 0.567 57 D N -0.151 120.279 120.400 0.049 0.000 2.377 57 D HA 0.509 5.149 4.640 -0.001 0.000 0.245 57 D C -0.302 175.988 176.300 -0.018 0.000 1.196 57 D CA 0.026 54.037 54.000 0.018 0.000 0.962 57 D CB 0.826 41.631 40.800 0.008 0.000 1.127 57 D HN 0.579 nan 8.370 nan 0.000 0.471 58 I N 0.503 121.050 120.570 -0.040 0.000 2.688 58 I HA -0.001 4.169 4.170 -0.001 0.000 0.287 58 I C -1.333 174.749 176.117 -0.058 0.000 1.707 58 I CA -0.466 60.789 61.300 -0.076 0.000 1.043 58 I CB 1.414 39.324 38.000 -0.150 0.000 1.540 58 I HN 0.236 nan 8.210 nan 0.000 0.463 59 E N 4.674 124.856 120.200 -0.029 0.000 2.259 59 E HA 0.365 4.715 4.350 -0.001 0.000 0.257 59 E C -0.914 175.712 176.600 0.042 0.000 0.998 59 E CA -0.852 55.542 56.400 -0.010 0.000 0.866 59 E CB 1.251 30.947 29.700 -0.006 0.000 1.220 59 E HN 0.503 nan 8.360 nan 0.000 0.415 60 E N 0.456 120.654 120.200 -0.004 0.000 2.465 60 E HA -0.034 4.315 4.350 -0.001 0.000 0.260 60 E C -0.057 176.556 176.600 0.021 0.000 0.980 60 E CA 0.373 56.741 56.400 -0.053 0.000 0.927 60 E CB 0.140 29.766 29.700 -0.124 0.000 0.934 60 E HN 0.363 nan 8.360 nan 0.000 0.459 61 F N 0.490 120.364 119.950 -0.128 0.000 2.798 61 F HA 0.388 4.915 4.527 -0.001 0.000 0.328 61 F C -0.198 175.553 175.800 -0.082 0.000 1.098 61 F CA -0.863 57.074 58.000 -0.105 0.000 1.172 61 F CB -0.198 38.732 39.000 -0.118 0.000 1.072 61 F HN 0.173 nan 8.300 nan 0.000 0.555 62 c N 2.013 120.236 118.600 -0.628 0.000 2.370 62 c HA 0.631 5.200 4.570 -0.001 0.000 0.354 62 c C 0.077 174.151 174.090 -0.027 0.000 1.218 62 c CA -0.406 55.719 56.329 -0.340 0.000 2.154 62 c CB 0.672 42.888 42.510 -0.490 0.000 2.391 62 c HN 0.531 nan 8.230 nan 0.000 0.540 63 N N 0.131 118.970 118.700 0.231 0.000 2.405 63 N HA 0.477 5.217 4.740 -0.001 0.000 0.285 63 N C -1.044 174.681 175.510 0.357 0.000 1.262 63 N CA -0.736 52.508 53.050 0.324 0.000 0.773 63 N CB 1.369 40.046 38.487 0.317 0.000 1.490 63 N HN 0.567 nan 8.380 nan 0.000 0.486 64 R N 0.399 120.977 120.500 0.131 0.000 2.543 64 R HA 0.489 4.828 4.340 -0.001 0.000 0.277 64 R C -0.076 176.116 176.300 -0.180 0.000 1.074 64 R CA -0.308 55.639 56.100 -0.256 0.000 1.076 64 R CB 0.508 30.651 30.300 -0.263 0.000 0.993 64 R HN 0.483 nan 8.270 nan 0.000 0.459 65 S N 1.454 117.008 115.700 -0.243 0.000 2.565 65 S HA 0.338 4.807 4.470 -0.001 0.000 0.269 65 S C -0.659 173.837 174.600 -0.173 0.000 1.153 65 S CA -0.992 57.100 58.200 -0.180 0.000 0.835 65 S CB 0.994 64.138 63.200 -0.093 0.000 1.122 65 S HN 0.639 nan 8.310 nan 0.000 0.462 66 c N 2.629 121.109 118.600 -0.200 0.000 2.534 66 c HA 0.603 5.172 4.570 -0.001 0.000 0.385 66 c C 0.843 175.030 174.090 0.161 0.000 1.264 66 c CA -0.229 55.941 56.329 -0.266 0.000 2.342 66 c CB 0.003 41.882 42.510 -1.050 0.000 2.564 66 c HN 0.977 nan 8.230 nan 0.000 0.603 67 E N 0.541 120.863 120.200 0.202 0.000 2.410 67 E HA 0.241 4.590 4.350 -0.001 0.000 0.255 67 E C -0.273 176.717 176.600 0.650 0.000 1.194 67 E CA -0.110 56.503 56.400 0.355 0.000 0.955 67 E CB 0.278 30.117 29.700 0.232 0.000 0.988 67 E HN 0.437 nan 8.360 nan 0.000 0.461 68 V N 2.779 123.016 119.914 0.538 0.000 2.694 68 V HA 0.038 4.157 4.120 -0.001 0.000 0.306 68 V C -2.021 174.197 176.094 0.206 0.000 1.054 68 V CA -1.127 61.479 62.300 0.510 0.000 1.161 68 V CB -0.179 31.843 31.823 0.333 0.000 0.916 68 V HN 0.628 nan 8.190 nan 0.000 0.490 69 P HA 0.041 nan 4.420 nan 0.000 0.264 69 P C 0.149 177.349 177.300 -0.167 0.000 1.183 69 P CA 0.306 63.035 63.100 -0.618 0.000 0.763 69 P CB 0.153 31.338 31.700 -0.859 0.000 0.807 70 T N 3.519 118.013 114.554 -0.100 0.000 2.930 70 T HA 0.061 4.410 4.350 -0.001 0.000 0.306 70 T C 0.602 175.294 174.700 -0.014 0.000 1.045 70 T CA -0.250 61.843 62.100 -0.012 0.000 1.134 70 T CB 0.086 68.959 68.868 0.009 0.000 0.961 70 T HN 0.275 nan 8.240 nan 0.000 0.545 71 R N 3.223 123.724 120.500 0.002 0.000 2.484 71 R HA 0.167 4.507 4.340 -0.001 0.000 0.293 71 R C -0.488 175.785 176.300 -0.044 0.000 1.023 71 R CA 0.065 56.166 56.100 0.001 0.000 1.037 71 R CB 0.086 30.390 30.300 0.006 0.000 0.951 71 R HN 0.510 nan 8.270 nan 0.000 0.418 72 L N 3.830 125.009 121.223 -0.073 0.000 2.334 72 L HA 0.237 4.576 4.340 -0.001 0.000 0.273 72 L C 1.017 177.776 176.870 -0.185 0.000 1.013 72 L CA -0.841 53.895 54.840 -0.174 0.000 0.816 72 L CB 1.770 43.637 42.059 -0.319 0.000 1.278 72 L HN 0.673 nan 8.230 nan 0.000 0.431 73 N N 0.577 119.147 118.700 -0.218 0.000 2.270 73 N HA -0.127 4.613 4.740 -0.001 0.000 0.181 73 N C 1.784 176.975 175.510 -0.532 0.000 1.016 73 N CA 1.415 54.333 53.050 -0.220 0.000 0.870 73 N CB 0.178 38.598 38.487 -0.111 0.000 0.979 73 N HN 0.718 nan 8.380 nan 0.000 0.431 74 S N -0.201 115.038 115.700 -0.768 0.000 2.362 74 S HA 0.250 4.719 4.470 -0.001 0.000 0.221 74 S C 0.877 175.023 174.600 -0.757 0.000 1.032 74 S CA 0.378 57.778 58.200 -1.334 0.000 0.973 74 S CB 0.083 62.709 63.200 -0.958 0.000 0.849 74 S HN 0.232 nan 8.310 nan 0.000 0.465 75 A N 1.120 123.664 122.820 -0.461 0.000 2.384 75 A HA 0.772 5.092 4.320 -0.001 0.000 0.312 75 A C -0.239 177.384 177.584 0.066 0.000 1.113 75 A CA -0.355 51.597 52.037 -0.143 0.000 0.779 75 A CB 1.678 20.673 19.000 -0.007 0.000 1.307 75 A HN 0.854 nan 8.150 nan 0.000 0.436 76 S N 0.959 116.766 115.700 0.177 0.000 2.526 76 S HA 0.648 5.117 4.470 -0.001 0.000 0.293 76 S C -0.459 174.193 174.600 0.086 0.000 1.092 76 S CA -0.654 57.643 58.200 0.162 0.000 0.980 76 S CB 0.882 64.114 63.200 0.053 0.000 1.048 76 S HN 0.715 nan 8.310 nan 0.000 0.483 77 L N 2.584 123.724 121.223 -0.138 0.000 2.517 77 L HA 0.217 4.557 4.340 -0.001 0.000 0.294 77 L C 0.828 177.598 176.870 -0.168 0.000 1.264 77 L CA 1.130 55.709 54.840 -0.436 0.000 0.839 77 L CB -0.083 41.752 42.059 -0.374 0.000 1.098 77 L HN 0.773 nan 8.230 nan 0.000 0.525 78 K N 1.123 121.434 120.400 -0.148 0.000 2.288 78 K HA 0.375 4.694 4.320 -0.001 0.000 0.234 78 K C -0.666 176.062 176.600 0.214 0.000 1.037 78 K CA -1.105 55.206 56.287 0.041 0.000 0.914 78 K CB 0.768 33.297 32.500 0.048 0.000 1.197 78 K HN 0.332 nan 8.250 nan 0.000 0.471 79 Q N 1.829 121.720 119.800 0.152 0.000 2.293 79 Q HA 0.138 4.477 4.340 -0.001 0.000 0.251 79 Q C -1.916 174.070 176.000 -0.024 0.000 0.930 79 Q CA -1.343 54.506 55.803 0.077 0.000 0.893 79 Q CB 0.807 29.559 28.738 0.024 0.000 1.215 79 Q HN 0.207 nan 8.270 nan 0.000 0.425 80 P HA 0.061 nan 4.420 nan 0.000 0.282 80 P C -0.178 177.078 177.300 -0.074 0.000 1.373 80 P CA 0.196 63.209 63.100 -0.145 0.000 1.001 80 P CB 0.272 31.871 31.700 -0.169 0.000 1.489 81 Y N 0.063 120.378 120.300 0.025 0.000 2.283 81 Y HA -0.153 4.397 4.550 -0.001 0.000 0.285 81 Y C 2.163 178.105 175.900 0.070 0.000 1.176 81 Y CA 0.538 58.685 58.100 0.078 0.000 1.229 81 Y CB -1.690 36.748 38.460 -0.036 0.000 0.975 81 Y HN -0.067 nan 8.280 nan 0.000 0.537 82 I N 0.282 120.956 120.570 0.173 0.000 3.010 82 I HA -0.187 3.982 4.170 -0.001 0.000 0.271 82 I C 1.539 177.711 176.117 0.091 0.000 1.293 82 I CA 1.738 63.093 61.300 0.091 0.000 1.452 82 I CB -0.211 37.819 38.000 0.049 0.000 1.082 82 I HN 0.399 nan 8.210 nan 0.000 0.484 83 T N -4.119 110.490 114.554 0.091 0.000 3.111 83 T HA 0.295 4.645 4.350 -0.001 0.000 0.284 83 T C 0.578 175.309 174.700 0.051 0.000 0.983 83 T CA -0.436 61.700 62.100 0.060 0.000 0.900 83 T CB -0.030 68.856 68.868 0.029 0.000 1.132 83 T HN 0.171 nan 8.240 nan 0.000 0.531 84 Q N 1.600 121.453 119.800 0.087 0.000 2.199 84 Q HA 0.554 4.894 4.340 -0.001 0.000 0.232 84 Q C 0.663 176.557 176.000 -0.177 0.000 0.969 84 Q CA -0.130 55.654 55.803 -0.032 0.000 0.925 84 Q CB 0.989 29.727 28.738 -0.001 0.000 1.198 84 Q HN 0.654 nan 8.270 nan 0.000 0.494 85 N N -1.966 116.476 118.700 -0.430 0.000 1.983 85 N HA -0.034 4.705 4.740 -0.001 0.000 0.234 85 N C -0.815 174.355 175.510 -0.568 0.000 1.339 85 N CA -0.338 52.460 53.050 -0.419 0.000 0.826 85 N CB 0.202 38.635 38.487 -0.091 0.000 1.156 85 N HN 0.462 nan 8.380 nan 0.000 0.468 86 Y N 1.581 121.506 120.300 -0.624 0.000 2.600 86 Y HA 0.394 4.944 4.550 -0.001 0.000 0.351 86 Y C -1.045 174.612 175.900 -0.405 0.000 1.042 86 Y CA -0.876 56.999 58.100 -0.374 0.000 1.333 86 Y CB -0.013 38.344 38.460 -0.172 0.000 1.172 86 Y HN -0.026 nan 8.280 nan 0.000 0.517 87 F N 8.264 128.101 119.950 -0.188 0.000 2.434 87 F HA 0.304 4.831 4.527 -0.001 0.000 0.316 87 F C -1.987 173.553 175.800 -0.433 0.000 1.222 87 F CA -2.562 55.309 58.000 -0.214 0.000 1.207 87 F CB 0.180 39.196 39.000 0.027 0.000 1.466 87 F HN 0.443 nan 8.300 nan 0.000 0.545 88 P HA -0.078 nan 4.420 nan 0.000 0.266 88 P C 0.117 177.275 177.300 -0.236 0.000 1.193 88 P CA 0.238 63.069 63.100 -0.449 0.000 0.770 88 P CB 1.011 32.395 31.700 -0.526 0.000 0.836 89 V N 1.290 121.086 119.914 -0.196 0.000 2.928 89 V HA 0.233 4.352 4.120 -0.001 0.000 0.307 89 V C 1.861 177.885 176.094 -0.116 0.000 1.105 89 V CA 1.218 63.412 62.300 -0.175 0.000 1.223 89 V CB -1.008 30.729 31.823 -0.142 0.000 0.930 89 V HN 1.074 nan 8.190 nan 0.000 0.499 90 G N 2.611 111.350 108.800 -0.102 0.000 2.137 90 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.237 90 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.237 90 G C 0.140 175.037 174.900 -0.005 0.000 1.002 90 G CA 0.097 45.170 45.100 -0.045 0.000 0.702 90 G HN 0.903 nan 8.290 nan 0.000 0.515 91 T N 0.394 114.948 114.554 0.001 0.000 2.875 91 T HA 0.607 4.956 4.350 -0.001 0.000 0.284 91 T C 0.439 175.262 174.700 0.204 0.000 0.995 91 T CA 0.204 62.373 62.100 0.114 0.000 1.060 91 T CB 2.205 71.184 68.868 0.184 0.000 0.967 91 T HN 1.351 nan 8.240 nan 0.000 0.476 92 V N 1.513 121.549 119.914 0.202 0.000 2.495 92 V HA 0.880 4.999 4.120 -0.001 0.000 0.298 92 V C -0.228 175.901 176.094 0.058 0.000 1.031 92 V CA -1.035 61.345 62.300 0.133 0.000 0.871 92 V CB 1.135 32.994 31.823 0.059 0.000 0.988 92 V HN 0.698 nan 8.190 nan 0.000 0.432 93 V N 1.418 121.185 119.914 -0.245 0.000 2.581 93 V HA 0.691 4.811 4.120 -0.001 0.000 0.303 93 V C -0.166 175.379 176.094 -0.916 0.000 1.041 93 V CA -0.599 61.207 62.300 -0.823 0.000 0.907 93 V CB 1.500 32.791 31.823 -0.886 0.000 0.994 93 V HN 1.068 nan 8.190 nan 0.000 0.442 94 E N 1.610 120.984 120.200 -1.376 0.000 2.191 94 E HA 0.540 4.889 4.350 -0.001 0.000 0.274 94 E C -1.839 174.378 176.600 -0.640 0.000 0.948 94 E CA -0.697 55.269 56.400 -0.722 0.000 0.802 94 E CB 1.836 31.266 29.700 -0.450 0.000 1.137 94 E HN 0.768 nan 8.360 nan 0.000 0.397 95 Y N 1.008 121.135 120.300 -0.289 0.000 2.528 95 Y HA 0.236 4.786 4.550 -0.001 0.000 0.335 95 Y C -0.158 175.734 175.900 -0.013 0.000 1.093 95 Y CA -0.609 57.425 58.100 -0.111 0.000 1.134 95 Y CB 1.760 40.258 38.460 0.063 0.000 1.253 95 Y HN 0.433 nan 8.280 nan 0.000 0.478 96 E N 0.735 121.053 120.200 0.197 0.000 2.246 96 E HA 0.443 4.793 4.350 -0.001 0.000 0.266 96 E C -1.337 175.331 176.600 0.113 0.000 0.880 96 E CA -0.862 55.614 56.400 0.126 0.000 0.762 96 E CB 1.036 30.772 29.700 0.061 0.000 1.180 96 E HN 0.489 nan 8.360 nan 0.000 0.416 97 c N 3.501 122.156 118.600 0.092 0.000 2.431 97 c HA -0.020 4.549 4.570 -0.001 0.000 0.397 97 c C 1.304 175.409 174.090 0.026 0.000 1.436 97 c CA 0.072 56.422 56.329 0.036 0.000 1.596 97 c CB -0.925 41.622 42.510 0.061 0.000 2.550 97 c HN 0.746 nan 8.230 nan 0.000 0.596 98 R N 2.923 123.415 120.500 -0.013 0.000 2.696 98 R HA 0.359 4.699 4.340 -0.001 0.000 0.218 98 R C -2.499 173.858 176.300 0.095 0.000 1.202 98 R CA -0.706 55.409 56.100 0.025 0.000 1.043 98 R CB -0.394 29.881 30.300 -0.042 0.000 1.292 98 R HN 0.404 nan 8.270 nan 0.000 0.521 99 P HA 0.252 nan 4.420 nan 0.000 0.305 99 P C -1.546 175.598 177.300 -0.260 0.000 1.475 99 P CA -0.416 62.636 63.100 -0.080 0.000 1.082 99 P CB 1.993 33.643 31.700 -0.084 0.000 1.029 100 G N 2.853 111.197 108.800 -0.761 0.000 2.660 100 G HA2 0.585 4.544 3.960 -0.001 0.000 0.305 100 G HA3 0.585 4.544 3.960 -0.001 0.000 0.305 100 G C -1.450 173.158 174.900 -0.486 0.000 1.329 100 G CA -0.201 44.587 45.100 -0.520 0.000 1.000 100 G HN 0.281 nan 8.290 nan 0.000 0.514 101 Y N 0.576 120.772 120.300 -0.174 0.000 2.602 101 Y HA 0.706 5.256 4.550 -0.001 0.000 0.342 101 Y C 0.446 176.296 175.900 -0.083 0.000 1.029 101 Y CA -1.218 56.822 58.100 -0.100 0.000 1.080 101 Y CB 2.584 40.990 38.460 -0.090 0.000 1.284 101 Y HN 0.645 nan 8.280 nan 0.000 0.485 102 R N 1.008 121.560 120.500 0.087 0.000 2.621 102 R HA 0.566 4.906 4.340 -0.001 0.000 0.292 102 R C -1.106 175.222 176.300 0.046 0.000 0.969 102 R CA -1.022 55.101 56.100 0.039 0.000 0.887 102 R CB 1.315 31.616 30.300 0.001 0.000 1.180 102 R HN 0.452 nan 8.270 nan 0.000 0.450 103 R N 1.708 122.238 120.500 0.050 0.000 2.640 103 R HA -0.035 4.305 4.340 -0.001 0.000 0.270 103 R C -0.446 175.887 176.300 0.056 0.000 1.024 103 R CA 0.122 56.262 56.100 0.068 0.000 1.085 103 R CB 0.716 31.061 30.300 0.075 0.000 0.963 103 R HN 0.762 nan 8.270 nan 0.000 0.426 104 E N 5.728 125.972 120.200 0.074 0.000 2.079 104 E HA 0.171 4.521 4.350 -0.001 0.000 0.252 104 E C -1.609 175.027 176.600 0.061 0.000 0.992 104 E CA -2.027 54.408 56.400 0.058 0.000 0.829 104 E CB 0.798 30.531 29.700 0.056 0.000 1.158 104 E HN 0.234 nan 8.360 nan 0.000 0.435 105 P HA -0.360 nan 4.420 nan 0.000 0.226 105 P C 0.860 178.178 177.300 0.030 0.000 1.154 105 P CA 2.085 65.205 63.100 0.033 0.000 0.918 105 P CB -0.058 31.656 31.700 0.023 0.000 0.790 106 S N -1.195 114.522 115.700 0.029 0.000 2.507 106 S HA 0.019 4.488 4.470 -0.001 0.000 0.235 106 S C 1.161 175.778 174.600 0.028 0.000 0.988 106 S CA 0.392 58.606 58.200 0.024 0.000 0.944 106 S CB -0.619 62.594 63.200 0.020 0.000 0.762 106 S HN 0.098 nan 8.310 nan 0.000 0.526 107 L N 1.269 122.520 121.223 0.047 0.000 2.334 107 L HA 0.487 4.826 4.340 -0.001 0.000 0.276 107 L C 0.064 176.952 176.870 0.030 0.000 1.014 107 L CA -0.500 54.375 54.840 0.058 0.000 0.815 107 L CB 1.760 43.891 42.059 0.120 0.000 1.268 107 L HN 0.048 nan 8.230 nan 0.000 0.428 108 S N 3.139 118.811 115.700 -0.046 0.000 2.523 108 S HA 0.289 4.759 4.470 -0.001 0.000 0.275 108 S C -1.585 172.764 174.600 -0.418 0.000 1.281 108 S CA -1.045 57.066 58.200 -0.148 0.000 1.050 108 S CB 0.954 64.073 63.200 -0.134 0.000 0.937 108 S HN 0.442 nan 8.310 nan 0.000 0.492 109 P HA 0.151 nan 4.420 nan 0.000 0.257 109 P C -0.471 176.417 177.300 -0.687 0.000 1.325 109 P CA 0.107 62.664 63.100 -0.905 0.000 0.850 109 P CB 0.169 31.754 31.700 -0.193 0.000 1.324 110 K N 0.259 120.381 120.400 -0.463 0.000 2.095 110 K HA 0.585 4.905 4.320 -0.001 0.000 0.252 110 K C -0.128 176.327 176.600 -0.242 0.000 0.977 110 K CA -0.842 55.269 56.287 -0.294 0.000 0.900 110 K CB 1.562 33.944 32.500 -0.196 0.000 1.060 110 K HN 0.004 nan 8.250 nan 0.000 0.449 111 L N 0.740 121.874 121.223 -0.149 0.000 2.388 111 L HA 0.417 4.757 4.340 -0.001 0.000 0.264 111 L C -0.530 176.423 176.870 0.139 0.000 0.998 111 L CA -0.734 54.090 54.840 -0.028 0.000 0.817 111 L CB 2.571 44.595 42.059 -0.060 0.000 1.338 111 L HN 0.617 nan 8.230 nan 0.000 0.414 112 T N 0.676 115.365 114.554 0.226 0.000 2.829 112 T HA 0.153 4.502 4.350 -0.001 0.000 0.280 112 T C -0.661 174.135 174.700 0.160 0.000 0.999 112 T CA -0.254 61.966 62.100 0.200 0.000 0.983 112 T CB 1.464 70.370 68.868 0.062 0.000 0.968 112 T HN 0.630 nan 8.240 nan 0.000 0.446 113 c N 7.159 125.685 118.600 -0.122 0.000 2.383 113 c HA 0.476 5.046 4.570 -0.001 0.000 0.350 113 c C 0.325 174.218 174.090 -0.328 0.000 1.173 113 c CA -0.836 55.117 56.329 -0.627 0.000 1.645 113 c CB -2.445 39.515 42.510 -0.918 0.000 2.221 113 c HN 0.639 nan 8.230 nan 0.000 0.528 114 L N 4.901 125.969 121.223 -0.258 0.000 2.476 114 L HA 0.140 4.479 4.340 -0.001 0.000 0.264 114 L C 1.907 178.673 176.870 -0.174 0.000 1.224 114 L CA 0.719 55.463 54.840 -0.160 0.000 0.821 114 L CB 0.024 42.019 42.059 -0.107 0.000 1.101 114 L HN 0.659 nan 8.230 nan 0.000 0.488 115 Q N 1.226 120.954 119.800 -0.120 0.000 2.234 115 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 115 Q C 0.801 176.728 176.000 -0.122 0.000 0.980 115 Q CA 1.444 57.181 55.803 -0.111 0.000 0.869 115 Q CB -0.171 28.523 28.738 -0.075 0.000 0.912 115 Q HN 0.764 nan 8.270 nan 0.000 0.436 116 N N -0.366 118.263 118.700 -0.119 0.000 2.346 116 N HA -0.019 4.721 4.740 -0.001 0.000 0.225 116 N C 0.023 175.442 175.510 -0.153 0.000 1.144 116 N CA -0.008 52.973 53.050 -0.116 0.000 0.837 116 N CB -0.586 37.853 38.487 -0.081 0.000 1.069 116 N HN 0.210 nan 8.380 nan 0.000 0.487 117 L N -2.082 119.015 121.223 -0.210 0.000 3.717 117 L HA -0.284 4.055 4.340 -0.001 0.000 0.414 117 L C -0.496 176.204 176.870 -0.284 0.000 1.228 117 L CA 0.900 55.579 54.840 -0.269 0.000 0.918 117 L CB -1.577 40.343 42.059 -0.232 0.000 1.865 117 L HN 0.417 nan 8.230 nan 0.000 0.922 118 K N -0.546 119.687 120.400 -0.279 0.000 2.371 118 K HA 0.441 4.760 4.320 -0.001 0.000 0.251 118 K C -0.619 175.836 176.600 -0.242 0.000 0.934 118 K CA -0.694 55.467 56.287 -0.210 0.000 0.798 118 K CB 1.738 34.188 32.500 -0.083 0.000 1.204 118 K HN 0.004 nan 8.250 nan 0.000 0.427 119 W N 1.477 122.746 121.300 -0.053 0.000 2.251 119 W HA 0.091 4.750 4.660 -0.001 0.000 0.329 119 W C 0.925 177.413 176.519 -0.051 0.000 1.234 119 W CA -0.356 56.950 57.345 -0.065 0.000 1.228 119 W CB 0.726 30.142 29.460 -0.074 0.000 1.135 119 W HN 0.477 nan 8.180 nan 0.000 0.576 120 S N 0.702 116.528 115.700 0.211 0.000 2.537 120 S HA 0.095 4.564 4.470 -0.001 0.000 0.286 120 S C 0.142 174.794 174.600 0.086 0.000 1.299 120 S CA -0.871 57.389 58.200 0.099 0.000 1.067 120 S CB 0.106 63.345 63.200 0.066 0.000 0.864 120 S HN 0.422 nan 8.310 nan 0.000 0.494 121 T N 2.900 117.486 114.554 0.053 0.000 2.822 121 T HA 0.341 4.690 4.350 -0.001 0.000 0.288 121 T C 0.663 175.383 174.700 0.034 0.000 0.991 121 T CA 0.068 62.192 62.100 0.039 0.000 1.176 121 T CB -0.333 68.550 68.868 0.024 0.000 0.951 121 T HN 1.007 nan 8.240 nan 0.000 0.526 122 A N 4.170 127.010 122.820 0.033 0.000 2.477 122 A HA 0.506 4.825 4.320 -0.001 0.000 0.246 122 A C 1.009 178.660 177.584 0.112 0.000 1.078 122 A CA -0.809 51.275 52.037 0.078 0.000 0.770 122 A CB -0.013 19.030 19.000 0.072 0.000 1.011 122 A HN 0.932 nan 8.150 nan 0.000 0.494 123 V N 0.417 120.457 119.914 0.208 0.000 3.894 123 V HA 0.345 4.464 4.120 -0.001 0.000 0.268 123 V C 0.714 176.886 176.094 0.130 0.000 0.956 123 V CA -0.189 62.215 62.300 0.173 0.000 0.843 123 V CB 0.093 32.022 31.823 0.176 0.000 1.198 123 V HN 0.793 nan 8.190 nan 0.000 0.393 124 E N -0.009 120.229 120.200 0.063 0.000 2.511 124 E HA 0.223 4.572 4.350 -0.001 0.000 0.214 124 E C 1.225 177.758 176.600 -0.112 0.000 1.062 124 E CA 0.004 56.340 56.400 -0.107 0.000 1.213 124 E CB 0.010 29.677 29.700 -0.055 0.000 1.214 124 E HN 0.784 nan 8.360 nan 0.000 0.441 125 F N -0.971 118.938 119.950 -0.067 0.000 2.147 125 F HA -0.210 4.316 4.527 -0.001 0.000 0.301 125 F C 1.187 176.968 175.800 -0.032 0.000 1.084 125 F CA 0.268 58.238 58.000 -0.050 0.000 1.268 125 F CB -0.600 38.361 39.000 -0.064 0.000 1.009 125 F HN -0.047 nan 8.300 nan 0.000 0.486 126 c N 3.193 121.510 118.600 -0.471 0.000 2.239 126 c HA 0.479 5.048 4.570 -0.001 0.000 0.323 126 c C 0.412 174.440 174.090 -0.103 0.000 1.205 126 c CA -1.149 55.032 56.329 -0.248 0.000 1.584 126 c CB -0.110 42.180 42.510 -0.366 0.000 2.201 126 c HN 0.143 nan 8.230 nan 0.000 0.475 127 K N 1.794 122.211 120.400 0.028 0.000 2.127 127 K HA 0.398 4.717 4.320 -0.001 0.000 0.240 127 K C 0.051 176.748 176.600 0.161 0.000 1.024 127 K CA -0.500 55.831 56.287 0.074 0.000 0.918 127 K CB 0.499 33.012 32.500 0.022 0.000 1.108 127 K HN 0.504 nan 8.250 nan 0.000 0.485 128 K N 1.338 121.767 120.400 0.048 0.000 2.249 128 K HA 0.118 4.438 4.320 -0.001 0.000 0.280 128 K C -0.267 176.242 176.600 -0.151 0.000 1.033 128 K CA -0.036 56.144 56.287 -0.178 0.000 0.946 128 K CB 0.641 33.061 32.500 -0.134 0.000 1.005 128 K HN 0.217 nan 8.250 nan 0.000 0.469 129 K N 1.424 121.685 120.400 -0.233 0.000 2.368 129 K HA 0.036 4.356 4.320 -0.001 0.000 0.282 129 K C -0.171 176.353 176.600 -0.126 0.000 1.035 129 K CA 0.037 56.226 56.287 -0.162 0.000 0.973 129 K CB 1.166 33.535 32.500 -0.218 0.000 0.957 129 K HN 0.391 nan 8.250 nan 0.000 0.474 130 S N 2.109 117.751 115.700 -0.098 0.000 2.537 130 S HA 0.129 4.599 4.470 -0.001 0.000 0.275 130 S C 0.017 174.543 174.600 -0.123 0.000 1.272 130 S CA -0.859 57.288 58.200 -0.089 0.000 1.050 130 S CB 0.399 63.572 63.200 -0.045 0.000 0.961 130 S HN 0.600 nan 8.310 nan 0.000 0.496 131 c N 5.162 123.651 118.600 -0.185 0.000 2.580 131 c HA 0.525 5.094 4.570 -0.001 0.000 0.371 131 c C -2.070 171.993 174.090 -0.045 0.000 1.308 131 c CA -1.388 54.762 56.329 -0.299 0.000 2.428 131 c CB -0.035 41.965 42.510 -0.850 0.000 2.529 131 c HN 0.668 nan 8.230 nan 0.000 0.657 132 P HA 0.117 nan 4.420 nan 0.000 0.275 132 P C -0.772 176.758 177.300 0.383 0.000 1.228 132 P CA -0.105 63.106 63.100 0.186 0.000 0.786 132 P CB 0.254 32.067 31.700 0.188 0.000 0.927 133 N N 3.606 122.443 118.700 0.228 0.000 2.294 133 N HA -0.065 4.674 4.740 -0.001 0.000 0.263 133 N C -1.311 174.305 175.510 0.177 0.000 1.281 133 N CA -0.745 52.419 53.050 0.190 0.000 0.846 133 N CB -0.250 38.295 38.487 0.095 0.000 1.061 133 N HN 0.250 nan 8.380 nan 0.000 0.478 134 P HA -0.023 nan 4.420 nan 0.000 0.217 134 P C 0.452 177.691 177.300 -0.101 0.000 1.148 134 P CA 1.609 64.598 63.100 -0.186 0.000 0.834 134 P CB -0.223 31.327 31.700 -0.249 0.000 0.783 135 G N -0.889 107.890 108.800 -0.035 0.000 2.548 135 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.208 135 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.208 135 G C -1.217 173.656 174.900 -0.044 0.000 1.308 135 G CA -0.255 44.825 45.100 -0.033 0.000 0.924 135 G HN 0.443 nan 8.290 nan 0.000 0.540 136 E N -0.820 119.349 120.200 -0.052 0.000 2.248 136 E HA 0.697 5.046 4.350 -0.001 0.000 0.267 136 E C -0.408 176.144 176.600 -0.080 0.000 0.877 136 E CA -0.846 55.520 56.400 -0.057 0.000 0.759 136 E CB 1.301 30.972 29.700 -0.047 0.000 1.182 136 E HN 0.622 nan 8.360 nan 0.000 0.418 137 I N 4.001 124.519 120.570 -0.088 0.000 2.321 137 I HA 0.359 4.529 4.170 -0.001 0.000 0.291 137 I C 0.098 176.140 176.117 -0.125 0.000 0.998 137 I CA -0.999 60.230 61.300 -0.117 0.000 1.227 137 I CB 1.228 39.155 38.000 -0.121 0.000 1.368 137 I HN 0.459 nan 8.210 nan 0.000 0.466 138 R N 6.593 127.015 120.500 -0.130 0.000 2.484 138 R HA 0.051 4.391 4.340 -0.001 0.000 0.293 138 R C 0.536 176.685 176.300 -0.252 0.000 1.023 138 R CA 0.500 56.507 56.100 -0.155 0.000 1.037 138 R CB -0.075 30.154 30.300 -0.119 0.000 0.951 138 R HN 0.623 nan 8.270 nan 0.000 0.418 139 N N 1.498 119.999 118.700 -0.332 0.000 2.725 139 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 139 N C -0.473 174.792 175.510 -0.408 0.000 1.103 139 N CA 1.596 54.300 53.050 -0.576 0.000 0.707 139 N CB -0.934 36.768 38.487 -1.308 0.000 1.043 139 N HN 0.779 nan 8.380 nan 0.000 0.553 140 G N -1.077 107.584 108.800 -0.231 0.000 2.788 140 G HA2 0.700 4.659 3.960 -0.001 0.000 0.293 140 G HA3 0.700 4.659 3.960 -0.001 0.000 0.293 140 G C -1.377 173.469 174.900 -0.089 0.000 1.392 140 G CA -0.442 44.572 45.100 -0.142 0.000 0.810 140 G HN 0.072 nan 8.290 nan 0.000 0.508 141 Q N -0.951 118.825 119.800 -0.040 0.000 2.379 141 Q HA 0.524 4.863 4.340 -0.001 0.000 0.278 141 Q C -1.161 174.858 176.000 0.033 0.000 1.068 141 Q CA -0.664 55.127 55.803 -0.021 0.000 0.816 141 Q CB 3.076 31.793 28.738 -0.036 0.000 1.387 141 Q HN 0.484 nan 8.270 nan 0.000 0.413 142 I N 1.143 121.720 120.570 0.012 0.000 2.355 142 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 142 I C -0.577 175.487 176.117 -0.089 0.000 0.999 142 I CA -0.631 60.670 61.300 0.002 0.000 1.163 142 I CB 1.311 39.317 38.000 0.010 0.000 1.316 142 I HN 0.437 nan 8.210 nan 0.000 0.454 143 D N 6.951 127.257 120.400 -0.158 0.000 2.347 143 D HA 0.186 4.826 4.640 -0.001 0.000 0.235 143 D C -0.570 175.621 176.300 -0.181 0.000 1.149 143 D CA -0.241 53.669 54.000 -0.151 0.000 0.850 143 D CB 1.751 42.460 40.800 -0.152 0.000 1.061 143 D HN 0.188 nan 8.370 nan 0.000 0.487 144 V N 8.088 127.926 119.914 -0.126 0.000 2.184 144 V HA 0.126 4.245 4.120 -0.001 0.000 0.262 144 V C -0.854 175.190 176.094 -0.084 0.000 1.209 144 V CA -1.026 61.211 62.300 -0.105 0.000 1.070 144 V CB 0.638 32.427 31.823 -0.058 0.000 1.244 144 V HN 0.536 nan 8.190 nan 0.000 0.477 145 P HA -0.101 nan 4.420 nan 0.000 0.216 145 P C 0.857 178.116 177.300 -0.068 0.000 1.157 145 P CA 1.596 64.644 63.100 -0.087 0.000 0.880 145 P CB 0.415 32.050 31.700 -0.107 0.000 0.791 146 G N -1.292 107.468 108.800 -0.067 0.000 4.142 146 G HA2 0.511 4.470 3.960 -0.001 0.000 0.310 146 G HA3 0.511 4.470 3.960 -0.001 0.000 0.310 146 G C 0.179 175.058 174.900 -0.035 0.000 1.384 146 G CA 0.155 45.224 45.100 -0.052 0.000 0.838 146 G HN 0.485 nan 8.290 nan 0.000 0.512 147 G N 0.837 109.629 108.800 -0.013 0.000 2.894 147 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.247 147 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.247 147 G C 0.781 175.722 174.900 0.068 0.000 1.442 147 G CA 0.064 45.173 45.100 0.015 0.000 0.897 147 G HN 1.429 nan 8.290 nan 0.000 0.550 148 I N -1.886 118.742 120.570 0.097 0.000 4.081 148 I HA 0.418 4.587 4.170 -0.001 0.000 0.333 148 I C 1.189 177.267 176.117 -0.064 0.000 1.413 148 I CA -0.644 60.768 61.300 0.187 0.000 1.110 148 I CB -0.288 37.930 38.000 0.362 0.000 1.082 148 I HN 0.321 nan 8.210 nan 0.000 0.402 149 L N 1.294 122.475 121.223 -0.069 0.000 2.472 149 L HA 0.045 4.384 4.340 -0.001 0.000 0.273 149 L C 0.388 177.165 176.870 -0.155 0.000 1.254 149 L CA 0.063 54.837 54.840 -0.109 0.000 0.823 149 L CB 0.234 42.242 42.059 -0.085 0.000 1.096 149 L HN 0.242 nan 8.230 nan 0.000 0.521 150 F N 0.885 120.662 119.950 -0.287 0.000 2.602 150 F HA 0.241 4.768 4.527 -0.001 0.000 0.385 150 F C 1.091 176.765 175.800 -0.210 0.000 1.063 150 F CA 0.877 58.699 58.000 -0.297 0.000 1.233 150 F CB 0.275 39.054 39.000 -0.367 0.000 1.067 150 F HN 0.646 nan 8.300 nan 0.000 0.564 151 G N 3.482 111.874 108.800 -0.680 0.000 2.176 151 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.232 151 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.232 151 G C 0.202 174.919 174.900 -0.304 0.000 0.986 151 G CA -0.114 44.623 45.100 -0.604 0.000 0.643 151 G HN 1.291 nan 8.290 nan 0.000 0.522 152 A N -0.503 122.166 122.820 -0.253 0.000 2.327 152 A HA 0.789 5.108 4.320 -0.001 0.000 0.255 152 A C 0.535 177.990 177.584 -0.215 0.000 1.099 152 A CA 1.240 53.173 52.037 -0.173 0.000 0.801 152 A CB 0.596 19.559 19.000 -0.060 0.000 1.062 152 A HN 0.975 nan 8.150 nan 0.000 0.496 153 T N 0.598 115.018 114.554 -0.223 0.000 2.952 153 T HA 0.553 4.903 4.350 -0.001 0.000 0.305 153 T C -0.535 174.010 174.700 -0.259 0.000 1.064 153 T CA -0.061 61.789 62.100 -0.417 0.000 1.008 153 T CB 0.981 69.385 68.868 -0.773 0.000 1.078 153 T HN 0.917 nan 8.240 nan 0.000 0.459 154 I N 0.022 120.390 120.570 -0.337 0.000 2.647 154 I HA 0.895 5.064 4.170 -0.001 0.000 0.295 154 I C -0.242 175.433 176.117 -0.737 0.000 1.078 154 I CA -0.837 60.172 61.300 -0.485 0.000 1.048 154 I CB 2.410 40.045 38.000 -0.609 0.000 1.239 154 I HN 0.681 nan 8.210 nan 0.000 0.421 155 S N 4.346 119.622 115.700 -0.706 0.000 2.704 155 S HA 0.799 5.269 4.470 -0.001 0.000 0.305 155 S C -0.964 173.083 174.600 -0.922 0.000 1.107 155 S CA -0.595 57.147 58.200 -0.763 0.000 0.993 155 S CB 1.562 64.555 63.200 -0.345 0.000 1.110 155 S HN 0.590 nan 8.310 nan 0.000 0.534 156 F N 0.718 120.613 119.950 -0.092 0.000 2.565 156 F HA 0.726 5.253 4.527 -0.001 0.000 0.313 156 F C 0.404 176.152 175.800 -0.088 0.000 1.091 156 F CA -0.627 57.313 58.000 -0.099 0.000 0.915 156 F CB 2.549 41.490 39.000 -0.098 0.000 1.208 156 F HN 0.917 nan 8.300 nan 0.000 0.453 157 S N 0.483 116.238 115.700 0.091 0.000 2.618 157 S HA 0.821 5.291 4.470 -0.001 0.000 0.277 157 S C -1.486 173.100 174.600 -0.023 0.000 1.138 157 S CA -0.763 57.442 58.200 0.008 0.000 0.844 157 S CB 1.610 64.795 63.200 -0.025 0.000 1.127 157 S HN 0.706 nan 8.310 nan 0.000 0.474 158 c N 1.422 119.990 118.600 -0.054 0.000 2.493 158 c HA 0.573 5.143 4.570 -0.001 0.000 0.326 158 c C 0.600 174.652 174.090 -0.062 0.000 1.200 158 c CA -0.774 55.511 56.329 -0.073 0.000 1.739 158 c CB 0.688 43.154 42.510 -0.073 0.000 2.300 158 c HN 1.016 nan 8.230 nan 0.000 0.500 159 N N 0.798 119.451 118.700 -0.077 0.000 2.453 159 N HA 0.108 4.847 4.740 -0.001 0.000 0.253 159 N C -0.176 175.354 175.510 0.033 0.000 1.252 159 N CA 0.133 53.162 53.050 -0.034 0.000 0.917 159 N CB 0.413 38.855 38.487 -0.076 0.000 1.117 159 N HN 0.620 nan 8.380 nan 0.000 0.442 160 T N 1.064 115.598 114.554 -0.033 0.000 2.905 160 T HA 0.164 4.513 4.350 -0.001 0.000 0.299 160 T C 1.370 175.911 174.700 -0.265 0.000 1.024 160 T CA 1.252 63.230 62.100 -0.205 0.000 1.151 160 T CB 0.238 68.944 68.868 -0.270 0.000 0.987 160 T HN 0.834 nan 8.240 nan 0.000 0.535 161 G N 2.553 111.078 108.800 -0.459 0.000 2.238 161 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 161 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 161 G C -0.253 174.344 174.900 -0.506 0.000 0.996 161 G CA -0.486 44.326 45.100 -0.480 0.000 0.632 161 G HN 0.659 nan 8.290 nan 0.000 0.503 162 Y N 0.697 120.861 120.300 -0.226 0.000 2.446 162 Y HA 0.739 5.289 4.550 -0.001 0.000 0.338 162 Y C 0.501 176.250 175.900 -0.252 0.000 1.055 162 Y CA -0.935 57.036 58.100 -0.215 0.000 1.101 162 Y CB 1.586 39.944 38.460 -0.170 0.000 1.221 162 Y HN 0.090 nan 8.280 nan 0.000 0.460 163 K N 2.533 122.825 120.400 -0.180 0.000 2.156 163 K HA 0.463 4.782 4.320 -0.001 0.000 0.254 163 K C -1.250 174.999 176.600 -0.585 0.000 0.950 163 K CA -0.724 55.324 56.287 -0.399 0.000 0.849 163 K CB 1.220 33.410 32.500 -0.516 0.000 1.100 163 K HN 0.719 nan 8.250 nan 0.000 0.434 164 L N 4.625 125.521 121.223 -0.544 0.000 2.319 164 L HA 0.310 4.650 4.340 -0.001 0.000 0.280 164 L C -1.352 175.161 176.870 -0.595 0.000 1.099 164 L CA -0.312 54.277 54.840 -0.420 0.000 0.828 164 L CB 0.153 42.095 42.059 -0.195 0.000 1.150 164 L HN 0.605 nan 8.230 nan 0.000 0.442 165 F N 4.215 124.145 119.950 -0.033 0.000 2.532 165 F HA 0.679 5.206 4.527 -0.001 0.000 0.365 165 F C 0.583 176.356 175.800 -0.045 0.000 1.112 165 F CA -0.493 57.487 58.000 -0.033 0.000 1.082 165 F CB 1.290 40.269 39.000 -0.035 0.000 1.319 165 F HN 0.611 nan 8.300 nan 0.000 0.457 166 G N 0.806 109.693 108.800 0.146 0.000 2.302 166 G HA2 0.211 4.170 3.960 -0.001 0.000 0.264 166 G HA3 0.211 4.170 3.960 -0.001 0.000 0.264 166 G C -1.013 173.927 174.900 0.067 0.000 1.335 166 G CA -0.593 44.549 45.100 0.070 0.000 0.982 166 G HN 0.599 nan 8.290 nan 0.000 0.473 167 S N -0.523 115.218 115.700 0.067 0.000 2.564 167 S HA 0.457 4.926 4.470 -0.001 0.000 0.278 167 S C 1.400 176.151 174.600 0.251 0.000 1.333 167 S CA 0.833 59.119 58.200 0.143 0.000 1.048 167 S CB 1.384 64.692 63.200 0.181 0.000 0.900 167 S HN 1.711 nan 8.310 nan 0.000 0.505 168 T N -1.446 113.241 114.554 0.223 0.000 3.081 168 T HA 0.256 4.605 4.350 -0.001 0.000 0.255 168 T C 0.683 175.471 174.700 0.146 0.000 1.113 168 T CA 0.235 62.464 62.100 0.215 0.000 1.082 168 T CB -0.535 68.384 68.868 0.085 0.000 0.939 168 T HN 0.892 nan 8.240 nan 0.000 0.506 169 S N -0.451 115.349 115.700 0.168 0.000 2.625 169 S HA 0.748 5.217 4.470 -0.001 0.000 0.271 169 S C -1.018 173.694 174.600 0.187 0.000 1.161 169 S CA -0.815 57.342 58.200 -0.073 0.000 0.820 169 S CB 2.105 65.305 63.200 -0.000 0.000 1.137 169 S HN 0.204 nan 8.310 nan 0.000 0.470 170 S N -0.439 115.307 115.700 0.076 0.000 2.579 170 S HA 0.808 5.277 4.470 -0.001 0.000 0.272 170 S C -2.095 172.757 174.600 0.419 0.000 1.141 170 S CA -0.705 57.691 58.200 0.327 0.000 0.843 170 S CB 0.933 64.321 63.200 0.313 0.000 1.122 170 S HN 0.606 nan 8.310 nan 0.000 0.468 171 F N 1.445 121.596 119.950 0.334 0.000 2.529 171 F HA 0.403 4.930 4.527 -0.001 0.000 0.320 171 F C 0.384 176.357 175.800 0.289 0.000 1.118 171 F CA -0.802 57.371 58.000 0.288 0.000 0.915 171 F CB 1.572 40.648 39.000 0.126 0.000 1.161 171 F HN 0.655 nan 8.300 nan 0.000 0.445 172 c N 6.928 125.609 118.600 0.135 0.000 2.896 172 c HA 0.405 4.974 4.570 -0.001 0.000 0.499 172 c C 0.018 174.109 174.090 0.002 0.000 1.022 172 c CA -0.617 55.498 56.329 -0.357 0.000 1.127 172 c CB -2.536 39.490 42.510 -0.807 0.000 1.452 172 c HN 0.497 nan 8.230 nan 0.000 0.580 173 L N 4.025 125.326 121.223 0.130 0.000 2.456 173 L HA 0.422 4.762 4.340 -0.001 0.000 0.257 173 L C 0.595 177.561 176.870 0.160 0.000 1.162 173 L CA -0.217 54.754 54.840 0.217 0.000 0.808 173 L CB 0.646 42.806 42.059 0.169 0.000 1.136 173 L HN 0.500 nan 8.230 nan 0.000 0.466 174 I N 1.394 122.069 120.570 0.175 0.000 2.533 174 I HA 0.195 4.365 4.170 -0.001 0.000 0.284 174 I C -0.202 175.886 176.117 -0.047 0.000 1.109 174 I CA 0.300 61.549 61.300 -0.086 0.000 1.412 174 I CB 0.634 38.514 38.000 -0.201 0.000 1.396 174 I HN 0.652 nan 8.210 nan 0.000 0.543 175 S N 6.258 121.910 115.700 -0.080 0.000 2.779 175 S HA 0.665 5.134 4.470 -0.001 0.000 0.293 175 S C 0.168 174.735 174.600 -0.055 0.000 1.150 175 S CA 0.244 58.418 58.200 -0.043 0.000 1.057 175 S CB 1.107 64.296 63.200 -0.019 0.000 1.021 175 S HN 1.386 nan 8.310 nan 0.000 0.485 176 G N 4.237 113.012 108.800 -0.042 0.000 2.596 176 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.304 176 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.304 176 G C 0.348 175.215 174.900 -0.055 0.000 1.189 176 G CA 0.331 45.408 45.100 -0.038 0.000 0.986 176 G HN 1.699 nan 8.290 nan 0.000 0.548 177 S N 1.456 117.125 115.700 -0.052 0.000 2.449 177 S HA 0.667 5.137 4.470 -0.001 0.000 0.237 177 S C 0.015 174.571 174.600 -0.074 0.000 1.214 177 S CA 0.749 58.914 58.200 -0.058 0.000 1.226 177 S CB 0.052 63.229 63.200 -0.038 0.000 0.904 177 S HN 1.910 nan 8.310 nan 0.000 0.490 178 S N -0.480 115.158 115.700 -0.104 0.000 2.688 178 S HA 0.390 4.859 4.470 -0.001 0.000 0.266 178 S C -0.919 173.584 174.600 -0.163 0.000 1.061 178 S CA -1.028 57.098 58.200 -0.124 0.000 0.844 178 S CB 0.204 63.353 63.200 -0.085 0.000 1.103 178 S HN 0.565 nan 8.310 nan 0.000 0.471 179 V N -0.526 119.279 119.914 -0.182 0.000 2.509 179 V HA 0.898 5.018 4.120 -0.001 0.000 0.284 179 V C -0.675 175.299 176.094 -0.200 0.000 1.047 179 V CA -0.139 62.037 62.300 -0.208 0.000 0.952 179 V CB 1.005 32.691 31.823 -0.228 0.000 0.988 179 V HN 0.856 nan 8.190 nan 0.000 0.469 180 Q N 2.802 122.492 119.800 -0.183 0.000 2.379 180 Q HA 0.452 4.792 4.340 -0.001 0.000 0.278 180 Q C -1.364 174.570 176.000 -0.111 0.000 1.068 180 Q CA -0.355 55.362 55.803 -0.142 0.000 0.816 180 Q CB 2.300 31.026 28.738 -0.019 0.000 1.387 180 Q HN 0.946 nan 8.270 nan 0.000 0.413 181 W N 1.289 122.638 121.300 0.082 0.000 2.253 181 W HA 0.100 4.759 4.660 -0.001 0.000 0.322 181 W C 1.779 178.369 176.519 0.119 0.000 1.342 181 W CA 0.244 57.655 57.345 0.110 0.000 1.218 181 W CB 0.753 30.279 29.460 0.110 0.000 1.205 181 W HN 0.766 nan 8.180 nan 0.000 0.551 182 S N 1.028 116.980 115.700 0.419 0.000 2.382 182 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 182 S C 0.220 174.960 174.600 0.234 0.000 1.027 182 S CA 1.155 59.523 58.200 0.279 0.000 0.991 182 S CB -0.194 63.173 63.200 0.278 0.000 0.823 182 S HN 0.477 nan 8.310 nan 0.000 0.469 183 D N 1.425 121.992 120.400 0.279 0.000 2.490 183 D HA 0.545 5.185 4.640 -0.001 0.000 0.232 183 D C -2.803 173.587 176.300 0.150 0.000 1.053 183 D CA -1.639 52.477 54.000 0.194 0.000 0.914 183 D CB 1.524 42.446 40.800 0.203 0.000 1.431 183 D HN 0.202 nan 8.370 nan 0.000 0.483 184 P HA 0.194 nan 4.420 nan 0.000 0.276 184 P C -0.277 176.917 177.300 -0.176 0.000 1.244 184 P CA -0.731 62.356 63.100 -0.021 0.000 0.801 184 P CB 0.895 32.583 31.700 -0.020 0.000 1.006 185 L N 4.312 125.384 121.223 -0.251 0.000 2.565 185 L HA 0.181 4.520 4.340 -0.001 0.000 0.275 185 L C -1.433 175.188 176.870 -0.415 0.000 1.137 185 L CA -1.340 53.209 54.840 -0.485 0.000 0.915 185 L CB -1.061 40.803 42.059 -0.326 0.000 1.232 185 L HN 0.359 nan 8.230 nan 0.000 0.473 186 P HA 0.043 nan 4.420 nan 0.000 0.281 186 P C -0.603 176.578 177.300 -0.198 0.000 1.274 186 P CA -0.282 62.641 63.100 -0.294 0.000 0.794 186 P CB 0.736 32.260 31.700 -0.292 0.000 1.201 187 E N -1.761 118.392 120.200 -0.078 0.000 2.288 187 E HA 0.392 4.741 4.350 -0.001 0.000 0.268 187 E C -1.295 175.301 176.600 -0.008 0.000 0.885 187 E CA -0.713 55.672 56.400 -0.026 0.000 0.767 187 E CB 1.800 31.528 29.700 0.046 0.000 1.220 187 E HN 0.316 nan 8.360 nan 0.000 0.427 188 c N 3.483 122.067 118.600 -0.026 0.000 2.264 188 c HA 0.430 5.000 4.570 -0.001 0.000 0.322 188 c C 0.006 174.163 174.090 0.112 0.000 1.210 188 c CA -0.708 55.606 56.329 -0.026 0.000 1.539 188 c CB -0.496 41.948 42.510 -0.110 0.000 2.167 188 c HN 0.422 nan 8.230 nan 0.000 0.463 189 R N 1.978 122.549 120.500 0.118 0.000 2.265 189 R HA 0.254 4.594 4.340 -0.001 0.000 0.319 189 R C 0.095 176.381 176.300 -0.024 0.000 1.006 189 R CA -0.302 55.895 56.100 0.162 0.000 0.880 189 R CB 1.279 31.820 30.300 0.402 0.000 1.077 189 R HN 0.752 nan 8.270 nan 0.000 0.454 190 E N 3.273 123.348 120.200 -0.208 0.000 2.493 190 E HA -0.062 4.288 4.350 -0.001 0.000 0.255 190 E C -0.423 175.706 176.600 -0.785 0.000 0.999 190 E CA 0.056 55.986 56.400 -0.782 0.000 0.934 190 E CB 0.348 29.489 29.700 -0.931 0.000 0.940 190 E HN 0.398 nan 8.360 nan 0.000 0.473 191 I N 6.441 126.652 120.570 -0.599 0.000 2.389 191 I HA 0.011 4.180 4.170 -0.001 0.000 0.295 191 I C -0.475 175.453 176.117 -0.315 0.000 1.117 191 I CA -0.235 60.845 61.300 -0.366 0.000 1.317 191 I CB -0.210 37.637 38.000 -0.254 0.000 1.431 191 I HN 0.482 nan 8.210 nan 0.000 0.521 192 Y N 4.936 125.174 120.300 -0.103 0.000 2.299 192 Y HA 0.200 4.749 4.550 -0.001 0.000 0.326 192 Y C 0.773 176.635 175.900 -0.063 0.000 1.164 192 Y CA -0.845 57.220 58.100 -0.057 0.000 1.234 192 Y CB 0.750 39.209 38.460 -0.002 0.000 1.219 192 Y HN 0.492 nan 8.280 nan 0.000 0.497 193 c N 5.643 124.277 118.600 0.056 0.000 2.500 193 c HA 0.353 4.923 4.570 -0.001 0.000 0.367 193 c C -1.682 172.375 174.090 -0.056 0.000 1.283 193 c CA -1.101 55.087 56.329 -0.234 0.000 2.456 193 c CB 0.048 42.048 42.510 -0.850 0.000 2.457 193 c HN 0.616 nan 8.230 nan 0.000 0.632 194 P HA 0.221 nan 4.420 nan 0.000 0.272 194 P C -0.838 176.670 177.300 0.347 0.000 1.223 194 P CA 0.098 63.283 63.100 0.142 0.000 0.784 194 P CB 0.380 32.172 31.700 0.154 0.000 0.923 195 A N 4.776 127.740 122.820 0.240 0.000 2.567 195 A HA 0.195 4.515 4.320 -0.001 0.000 0.240 195 A C -1.656 176.050 177.584 0.204 0.000 1.053 195 A CA -0.734 51.419 52.037 0.193 0.000 0.755 195 A CB -1.471 17.574 19.000 0.074 0.000 0.978 195 A HN 0.459 nan 8.150 nan 0.000 0.507 196 P HA 0.139 nan 4.420 nan 0.000 0.265 196 P C -2.495 174.657 177.300 -0.247 0.000 1.193 196 P CA -0.813 61.993 63.100 -0.490 0.000 0.765 196 P CB -0.329 30.849 31.700 -0.871 0.000 0.823 197 P HA 0.052 nan 4.420 nan 0.000 0.267 197 P C -0.174 177.089 177.300 -0.063 0.000 1.200 197 P CA 0.289 63.318 63.100 -0.118 0.000 0.772 197 P CB 0.426 32.038 31.700 -0.146 0.000 0.855 198 Q N 1.679 121.441 119.800 -0.063 0.000 2.278 198 Q HA 0.394 4.733 4.340 -0.001 0.000 0.257 198 Q C 0.158 176.089 176.000 -0.114 0.000 0.928 198 Q CA -0.624 55.152 55.803 -0.045 0.000 0.932 198 Q CB 0.980 29.692 28.738 -0.044 0.000 1.221 198 Q HN 0.415 nan 8.270 nan 0.000 0.434 199 I N -1.404 119.070 120.570 -0.160 0.000 2.676 199 I HA 0.447 4.616 4.170 -0.001 0.000 0.309 199 I C 0.180 176.176 176.117 -0.201 0.000 0.990 199 I CA -0.937 60.213 61.300 -0.249 0.000 1.168 199 I CB 0.937 38.672 38.000 -0.441 0.000 1.343 199 I HN 0.189 nan 8.210 nan 0.000 0.482 200 D N 3.246 123.520 120.400 -0.210 0.000 2.312 200 D HA 0.216 4.856 4.640 -0.001 0.000 0.252 200 D C 0.156 176.258 176.300 -0.330 0.000 1.150 200 D CA 0.574 54.444 54.000 -0.217 0.000 0.870 200 D CB 0.217 40.915 40.800 -0.171 0.000 1.153 200 D HN 0.714 nan 8.370 nan 0.000 0.457 201 N N 1.507 119.957 118.700 -0.417 0.000 2.965 201 N HA -0.121 4.618 4.740 -0.001 0.000 0.232 201 N C 0.229 175.433 175.510 -0.510 0.000 0.913 201 N CA 1.330 53.922 53.050 -0.763 0.000 0.981 201 N CB -1.272 36.330 38.487 -1.475 0.000 1.077 201 N HN 0.522 nan 8.380 nan 0.000 0.589 202 G N -0.170 108.457 108.800 -0.287 0.000 3.105 202 G HA2 0.876 4.835 3.960 -0.001 0.000 0.277 202 G HA3 0.876 4.835 3.960 -0.001 0.000 0.277 202 G C -0.381 174.481 174.900 -0.064 0.000 1.375 202 G CA -0.225 44.784 45.100 -0.151 0.000 0.962 202 G HN 0.345 nan 8.290 nan 0.000 0.541 203 I N -3.436 117.151 120.570 0.028 0.000 3.263 203 I HA 0.669 4.838 4.170 -0.001 0.000 0.314 203 I C -1.494 174.675 176.117 0.087 0.000 1.269 203 I CA -1.358 59.969 61.300 0.046 0.000 0.942 203 I CB 2.189 40.189 38.000 0.000 0.000 1.305 203 I HN 0.364 nan 8.210 nan 0.000 0.474 204 I N 2.144 122.696 120.570 -0.031 0.000 2.330 204 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 204 I C -0.243 175.803 176.117 -0.118 0.000 1.001 204 I CA -0.329 60.851 61.300 -0.200 0.000 1.193 204 I CB 1.480 39.297 38.000 -0.305 0.000 1.345 204 I HN 0.566 nan 8.210 nan 0.000 0.461 205 Q N 5.019 124.750 119.800 -0.114 0.000 2.262 205 Q HA 0.201 4.540 4.340 -0.001 0.000 0.272 205 Q C 0.786 176.759 176.000 -0.044 0.000 1.076 205 Q CA 0.151 55.921 55.803 -0.055 0.000 0.905 205 Q CB 0.768 29.484 28.738 -0.037 0.000 1.182 205 Q HN 0.945 nan 8.270 nan 0.000 0.390 206 G N 3.206 111.992 108.800 -0.024 0.000 2.363 206 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.286 206 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.286 206 G C -0.066 174.835 174.900 0.002 0.000 0.975 206 G CA 0.571 45.663 45.100 -0.013 0.000 1.309 206 G HN 0.715 nan 8.290 nan 0.000 0.491 207 E N -0.043 120.163 120.200 0.009 0.000 2.425 207 E HA 0.550 4.900 4.350 -0.001 0.000 0.258 207 E C 0.931 177.576 176.600 0.075 0.000 1.151 207 E CA -0.149 56.291 56.400 0.066 0.000 0.958 207 E CB 0.497 30.213 29.700 0.027 0.000 0.968 207 E HN 0.569 nan 8.360 nan 0.000 0.451 208 R N 0.732 121.341 120.500 0.182 0.000 2.912 208 R HA 0.125 4.465 4.340 -0.001 0.000 0.262 208 R C 0.022 176.354 176.300 0.053 0.000 1.057 208 R CA -0.684 55.408 56.100 -0.014 0.000 0.981 208 R CB 1.039 31.019 30.300 -0.533 0.000 1.201 208 R HN 0.663 nan 8.270 nan 0.000 0.484 209 D N -0.214 120.140 120.400 -0.076 0.000 2.110 209 D HA -0.027 4.613 4.640 -0.001 0.000 0.202 209 D C -0.350 175.790 176.300 -0.267 0.000 0.975 209 D CA 1.524 55.438 54.000 -0.144 0.000 0.839 209 D CB 0.369 41.091 40.800 -0.129 0.000 0.996 209 D HN 0.398 nan 8.370 nan 0.000 0.464 210 H N -1.789 117.185 119.070 -0.161 0.000 2.679 210 H HA 0.310 4.865 4.556 -0.001 0.000 0.360 210 H C -1.172 174.070 175.328 -0.145 0.000 1.105 210 H CA -0.696 55.203 56.048 -0.247 0.000 1.196 210 H CB 1.419 30.694 29.762 -0.810 0.000 1.636 210 H HN -0.098 nan 8.280 nan 0.000 0.531 211 Y N 1.427 121.798 120.300 0.119 0.000 2.334 211 Y HA 0.435 4.984 4.550 -0.001 0.000 0.336 211 Y C 0.786 176.778 175.900 0.153 0.000 0.960 211 Y CA -0.527 57.666 58.100 0.155 0.000 1.164 211 Y CB 1.616 40.231 38.460 0.259 0.000 1.155 211 Y HN 0.768 nan 8.280 nan 0.000 0.478 212 G N 1.185 110.140 108.800 0.259 0.000 2.606 212 G HA2 0.137 4.097 3.960 -0.001 0.000 0.262 212 G HA3 0.137 4.097 3.960 -0.001 0.000 0.262 212 G C -1.388 173.584 174.900 0.120 0.000 1.394 212 G CA -0.591 44.626 45.100 0.194 0.000 1.044 212 G HN 0.512 nan 8.290 nan 0.000 0.553 213 Y N 0.838 121.097 120.300 -0.068 0.000 2.610 213 Y HA 0.207 4.756 4.550 -0.001 0.000 0.332 213 Y C 1.778 177.691 175.900 0.022 0.000 1.201 213 Y CA 0.586 58.655 58.100 -0.052 0.000 1.465 213 Y CB 0.384 38.789 38.460 -0.093 0.000 1.283 213 Y HN 0.712 nan 8.280 nan 0.000 0.563 214 R N 0.880 121.123 120.500 -0.428 0.000 3.902 214 R HA -0.282 4.057 4.340 -0.001 0.000 0.445 214 R C -0.021 176.284 176.300 0.007 0.000 0.709 214 R CA 1.482 57.371 56.100 -0.352 0.000 1.607 214 R CB -1.146 28.851 30.300 -0.505 0.000 2.233 214 R HN 0.831 nan 8.270 nan 0.000 0.430 215 Q N 1.339 121.192 119.800 0.089 0.000 2.432 215 Q HA 0.233 4.572 4.340 -0.001 0.000 0.264 215 Q C 0.536 176.765 176.000 0.383 0.000 1.035 215 Q CA 0.814 56.739 55.803 0.204 0.000 0.908 215 Q CB 1.021 29.864 28.738 0.175 0.000 1.280 215 Q HN 0.331 nan 8.270 nan 0.000 0.455 216 S N 0.246 116.168 115.700 0.369 0.000 2.599 216 S HA 0.632 5.102 4.470 -0.001 0.000 0.294 216 S C -1.156 173.596 174.600 0.253 0.000 1.094 216 S CA -0.885 57.481 58.200 0.277 0.000 0.931 216 S CB 2.051 65.340 63.200 0.148 0.000 1.093 216 S HN 0.396 nan 8.310 nan 0.000 0.488 217 V N 2.237 122.125 119.914 -0.044 0.000 2.487 217 V HA 0.665 4.785 4.120 -0.001 0.000 0.298 217 V C -0.697 175.160 176.094 -0.394 0.000 1.028 217 V CA -0.087 62.072 62.300 -0.235 0.000 0.860 217 V CB 1.697 33.090 31.823 -0.717 0.000 0.991 217 V HN 1.118 nan 8.190 nan 0.000 0.427 218 T N 7.184 121.556 114.554 -0.304 0.000 2.795 218 T HA 0.557 4.907 4.350 -0.001 0.000 0.282 218 T C -0.906 173.598 174.700 -0.327 0.000 0.980 218 T CA 0.141 62.101 62.100 -0.232 0.000 1.012 218 T CB 0.760 69.580 68.868 -0.080 0.000 0.936 218 T HN 0.571 nan 8.240 nan 0.000 0.457 219 Y N 1.089 121.339 120.300 -0.083 0.000 2.403 219 Y HA 0.627 5.177 4.550 -0.001 0.000 0.323 219 Y C 0.425 176.299 175.900 -0.043 0.000 1.226 219 Y CA -0.819 57.226 58.100 -0.092 0.000 1.235 219 Y CB 1.423 39.798 38.460 -0.142 0.000 1.248 219 Y HN 0.743 nan 8.280 nan 0.000 0.489 220 A N 1.049 123.957 122.820 0.147 0.000 2.488 220 A HA 0.603 4.922 4.320 -0.001 0.000 0.298 220 A C -1.498 176.112 177.584 0.044 0.000 1.044 220 A CA -0.657 51.430 52.037 0.083 0.000 0.693 220 A CB 0.469 19.503 19.000 0.057 0.000 1.272 220 A HN 0.800 nan 8.150 nan 0.000 0.402 221 c N 2.352 120.973 118.600 0.036 0.000 2.463 221 c HA 0.387 4.956 4.570 -0.001 0.000 0.380 221 c C 0.856 174.979 174.090 0.056 0.000 1.264 221 c CA -0.730 55.609 56.329 0.017 0.000 2.161 221 c CB 0.052 42.602 42.510 0.066 0.000 2.515 221 c HN 0.897 nan 8.230 nan 0.000 0.565 222 N N 1.804 120.522 118.700 0.030 0.000 2.288 222 N HA 0.067 4.806 4.740 -0.001 0.000 0.237 222 N C 0.029 175.680 175.510 0.235 0.000 1.311 222 N CA -0.012 53.100 53.050 0.103 0.000 0.909 222 N CB 0.365 38.885 38.487 0.056 0.000 1.167 222 N HN 0.546 nan 8.380 nan 0.000 0.476 223 K N 0.434 120.941 120.400 0.179 0.000 2.484 223 K HA 0.015 4.335 4.320 -0.001 0.000 0.280 223 K C 0.884 177.566 176.600 0.137 0.000 1.013 223 K CA 0.780 57.146 56.287 0.132 0.000 1.029 223 K CB 0.148 32.694 32.500 0.076 0.000 0.902 223 K HN 0.842 nan 8.250 nan 0.000 0.481 224 G N 2.936 111.748 108.800 0.020 0.000 2.195 224 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.246 224 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.246 224 G C -0.176 174.516 174.900 -0.347 0.000 0.984 224 G CA -0.271 44.724 45.100 -0.175 0.000 0.633 224 G HN 0.481 nan 8.290 nan 0.000 0.525 225 F N 0.878 120.821 119.950 -0.011 0.000 2.470 225 F HA 0.711 5.238 4.527 -0.000 0.000 0.329 225 F C 0.622 176.412 175.800 -0.016 0.000 1.072 225 F CA -0.475 57.514 58.000 -0.018 0.000 0.989 225 F CB 2.314 41.298 39.000 -0.026 0.000 1.193 225 F HN -0.080 nan 8.300 nan 0.000 0.481 226 T N 3.063 117.713 114.554 0.161 0.000 2.807 226 T HA 0.364 4.713 4.350 -0.001 0.000 0.279 226 T C -0.361 174.368 174.700 0.048 0.000 0.993 226 T CA -0.594 61.555 62.100 0.083 0.000 0.970 226 T CB 1.211 70.105 68.868 0.042 0.000 0.950 226 T HN 0.543 nan 8.240 nan 0.000 0.441 227 M N 4.372 123.977 119.600 0.008 0.000 2.249 227 M HA 0.308 4.787 4.480 -0.001 0.000 0.340 227 M C -0.920 175.309 176.300 -0.119 0.000 1.166 227 M CA 0.608 55.842 55.300 -0.110 0.000 1.115 227 M CB 0.098 32.552 32.600 -0.243 0.000 1.606 227 M HN 0.474 nan 8.290 nan 0.000 0.448 228 I N 5.625 126.100 120.570 -0.158 0.000 2.623 228 I HA 0.571 4.741 4.170 -0.001 0.000 0.275 228 I C 0.214 176.250 176.117 -0.135 0.000 1.108 228 I CA -0.053 61.181 61.300 -0.110 0.000 1.120 228 I CB -0.178 37.781 38.000 -0.067 0.000 1.249 228 I HN 0.997 nan 8.210 nan 0.000 0.500 229 G N 5.220 113.941 108.800 -0.131 0.000 2.293 229 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.282 229 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.282 229 G C -1.009 173.849 174.900 -0.070 0.000 1.299 229 G CA -0.880 44.168 45.100 -0.087 0.000 1.018 229 G HN 0.323 nan 8.290 nan 0.000 0.478 230 E N 0.579 120.780 120.200 0.001 0.000 2.324 230 E HA 0.168 4.518 4.350 -0.001 0.000 0.271 230 E C 0.670 177.311 176.600 0.068 0.000 1.028 230 E CA -0.297 56.171 56.400 0.113 0.000 0.890 230 E CB 0.430 30.191 29.700 0.102 0.000 1.004 230 E HN 0.635 nan 8.360 nan 0.000 0.431 231 H N 0.616 119.704 119.070 0.029 0.000 2.559 231 H HA -0.010 4.546 4.556 -0.001 0.000 0.273 231 H C 0.522 175.876 175.328 0.045 0.000 1.000 231 H CA 0.331 56.405 56.048 0.044 0.000 1.195 231 H CB 0.361 30.147 29.762 0.039 0.000 1.368 231 H HN 0.346 nan 8.280 nan 0.000 0.592 232 S N 0.609 116.359 115.700 0.084 0.000 2.570 232 S HA 0.552 5.021 4.470 -0.001 0.000 0.270 232 S C -0.650 173.767 174.600 -0.305 0.000 1.149 232 S CA -1.153 56.973 58.200 -0.123 0.000 0.837 232 S CB 2.285 65.363 63.200 -0.204 0.000 1.124 232 S HN 0.309 nan 8.310 nan 0.000 0.465 233 I N -1.239 119.055 120.570 -0.461 0.000 2.730 233 I HA 0.766 4.936 4.170 -0.001 0.000 0.298 233 I C -2.033 173.821 176.117 -0.439 0.000 1.089 233 I CA -1.345 59.722 61.300 -0.388 0.000 1.041 233 I CB 1.819 39.748 38.000 -0.118 0.000 1.235 233 I HN 0.768 nan 8.210 nan 0.000 0.423 234 Y N 3.559 124.031 120.300 0.286 0.000 2.393 234 Y HA 0.449 4.999 4.550 -0.001 0.000 0.341 234 Y C 0.267 176.362 175.900 0.324 0.000 0.988 234 Y CA -0.946 57.332 58.100 0.296 0.000 1.078 234 Y CB 1.497 40.034 38.460 0.128 0.000 1.203 234 Y HN 0.762 nan 8.280 nan 0.000 0.453 235 c N 4.465 123.266 118.600 0.334 0.000 2.619 235 c HA 0.400 4.969 4.570 -0.001 0.000 0.389 235 c C 0.869 174.981 174.090 0.037 0.000 1.314 235 c CA -0.071 56.208 56.329 -0.083 0.000 1.678 235 c CB -1.890 40.410 42.510 -0.349 0.000 2.398 235 c HN 0.922 nan 8.230 nan 0.000 0.582 236 T N 3.595 118.183 114.554 0.056 0.000 2.912 236 T HA 0.702 5.051 4.350 -0.001 0.000 0.280 236 T C -0.591 174.175 174.700 0.111 0.000 0.989 236 T CA -0.689 61.499 62.100 0.146 0.000 0.995 236 T CB 1.449 70.396 68.868 0.131 0.000 1.077 236 T HN 0.606 nan 8.240 nan 0.000 0.531 237 V N 2.014 122.014 119.914 0.145 0.000 2.623 237 V HA 0.515 4.635 4.120 -0.001 0.000 0.304 237 V C -1.013 175.060 176.094 -0.036 0.000 1.054 237 V CA -0.952 61.344 62.300 -0.007 0.000 0.882 237 V CB 1.691 33.431 31.823 -0.137 0.000 1.002 237 V HN 1.047 nan 8.190 nan 0.000 0.424 238 N N 4.179 122.854 118.700 -0.041 0.000 2.577 238 N HA 0.447 5.187 4.740 -0.001 0.000 0.275 238 N C -0.392 175.091 175.510 -0.044 0.000 1.091 238 N CA -0.555 52.474 53.050 -0.034 0.000 0.843 238 N CB 0.946 39.430 38.487 -0.005 0.000 1.295 238 N HN 0.627 nan 8.380 nan 0.000 0.530 239 N N 2.893 121.557 118.700 -0.060 0.000 2.791 239 N HA -0.137 4.602 4.740 -0.001 0.000 0.250 239 N C -0.934 174.535 175.510 -0.069 0.000 1.082 239 N CA 0.780 53.795 53.050 -0.058 0.000 0.680 239 N CB -0.659 37.807 38.487 -0.034 0.000 0.918 239 N HN 0.802 nan 8.380 nan 0.000 0.555 240 D N -2.035 118.303 120.400 -0.103 0.000 3.018 240 D HA -0.247 4.393 4.640 -0.001 0.000 0.224 240 D C 0.170 176.421 176.300 -0.081 0.000 1.185 240 D CA 1.556 55.485 54.000 -0.119 0.000 0.858 240 D CB -0.987 39.736 40.800 -0.128 0.000 1.112 240 D HN 0.750 nan 8.370 nan 0.000 0.415 241 E N 0.282 120.442 120.200 -0.067 0.000 2.165 241 E HA 0.547 4.897 4.350 -0.001 0.000 0.266 241 E C 0.107 176.671 176.600 -0.060 0.000 0.889 241 E CA -0.584 55.789 56.400 -0.045 0.000 0.756 241 E CB 1.213 30.898 29.700 -0.024 0.000 1.131 241 E HN 0.171 nan 8.360 nan 0.000 0.411 242 G N 3.705 112.462 108.800 -0.072 0.000 2.355 242 G HA2 0.310 4.269 3.960 -0.001 0.000 0.276 242 G HA3 0.310 4.269 3.960 -0.001 0.000 0.276 242 G C -0.651 174.160 174.900 -0.149 0.000 1.198 242 G CA -0.248 44.782 45.100 -0.118 0.000 0.876 242 G HN 0.519 nan 8.290 nan 0.000 0.478 243 E N 1.762 121.868 120.200 -0.157 0.000 2.275 243 E HA 0.227 4.576 4.350 -0.001 0.000 0.270 243 E C -0.891 175.640 176.600 -0.116 0.000 0.882 243 E CA -0.907 55.428 56.400 -0.109 0.000 0.758 243 E CB 1.719 31.417 29.700 -0.003 0.000 1.195 243 E HN 0.544 nan 8.360 nan 0.000 0.419 244 W N 2.157 123.490 121.300 0.054 0.000 2.158 244 W HA -0.041 4.618 4.660 -0.000 0.000 0.339 244 W C 2.020 178.577 176.519 0.064 0.000 1.294 244 W CA 0.375 57.749 57.345 0.048 0.000 1.231 244 W CB 0.908 30.375 29.460 0.013 0.000 1.143 244 W HN 0.668 nan 8.180 nan 0.000 0.571 245 S N 1.826 117.773 115.700 0.412 0.000 2.380 245 S HA -0.058 4.411 4.470 -0.001 0.000 0.229 245 S C 0.866 175.594 174.600 0.214 0.000 1.043 245 S CA 1.512 59.886 58.200 0.290 0.000 1.038 245 S CB -0.473 62.942 63.200 0.358 0.000 0.872 245 S HN 0.803 nan 8.310 nan 0.000 0.456 246 G N 0.361 109.282 108.800 0.202 0.000 2.474 246 G HA2 0.502 4.461 3.960 -0.001 0.000 0.234 246 G HA3 0.502 4.461 3.960 -0.001 0.000 0.234 246 G C -3.300 171.647 174.900 0.078 0.000 1.204 246 G CA -0.275 44.901 45.100 0.126 0.000 0.939 246 G HN 0.368 nan 8.290 nan 0.000 0.491 247 P HA 0.448 nan 4.420 nan 0.000 0.288 247 P C -2.579 174.665 177.300 -0.093 0.000 1.267 247 P CA -1.320 61.759 63.100 -0.036 0.000 0.815 247 P CB 1.170 32.848 31.700 -0.037 0.000 0.989 248 P HA 0.202 nan 4.420 nan 0.000 0.272 248 P C -2.304 174.787 177.300 -0.349 0.000 1.240 248 P CA -1.190 61.708 63.100 -0.338 0.000 0.791 248 P CB -0.819 30.538 31.700 -0.571 0.000 0.978 249 P HA 0.101 nan 4.420 nan 0.000 0.275 249 P C -0.490 176.605 177.300 -0.342 0.000 1.270 249 P CA 0.114 63.015 63.100 -0.331 0.000 0.791 249 P CB 0.733 32.226 31.700 -0.344 0.000 1.089 250 E N -0.701 119.351 120.200 -0.248 0.000 2.238 250 E HA 0.328 4.677 4.350 -0.001 0.000 0.267 250 E C -1.477 175.029 176.600 -0.157 0.000 0.887 250 E CA -0.775 55.506 56.400 -0.198 0.000 0.769 250 E CB 1.314 30.934 29.700 -0.132 0.000 1.187 250 E HN 0.293 nan 8.360 nan 0.000 0.416 251 c N 4.877 123.391 118.600 -0.143 0.000 2.146 251 c HA 0.385 4.955 4.570 -0.001 0.000 0.338 251 c C 0.373 174.508 174.090 0.075 0.000 1.074 251 c CA -0.499 55.786 56.329 -0.073 0.000 1.527 251 c CB -1.100 41.288 42.510 -0.204 0.000 1.915 251 c HN 0.569 nan 8.230 nan 0.000 0.453 252 R N 1.756 122.323 120.500 0.112 0.000 2.340 252 R HA 0.467 4.806 4.340 -0.001 0.000 0.300 252 R C 0.751 177.192 176.300 0.236 0.000 1.069 252 R CA 0.078 56.266 56.100 0.147 0.000 0.984 252 R CB 0.733 31.063 30.300 0.049 0.000 1.003 252 R HN 0.849 nan 8.270 nan 0.000 0.459 253 G N 0.000 108.934 108.800 0.224 0.000 5.446 253 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 253 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 253 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925