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 3pv9_1_E DATA FIRST_RESID 6 DATA SEQUENCE LTIFSDGTLX XXXXXXYFES AKGRKPLAIE GIYDIYIYGH VNITSQALHY DATA SEQUENCE IAQKGILIHF FNHYGYYDGT FYPRETLLSG DLIIRQAEHY LNKEKRLFLA DATA SEQUENCE KSFVTGGTKN MERNLKNWGI KAKLSDYLDE LNDARKITEI MNVEARIRQE DATA SEQUENCE YYAKWDENLP EEFKIVKRTR RPPKNEMNAL ISFLNSRLYA TIITEIYNTQ DATA SEQUENCE LAPTISYLHE PSERRFSLSL DLSEIFKPII ADRVANRLVK KGSLKKEHFR DATA SEQUENCE EDLNGVLLTE EGMKIVTKAY NEELQKSVXX XXXXXXVTRQ RLIRLEAYKL DATA SEQUENCE IKHLVGVEEY KPLVAWF 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.910 176.870 0.067 0.000 1.165 6 L CA 0.000 54.919 54.840 0.132 0.000 0.813 6 L CB 0.000 42.117 42.059 0.097 0.000 0.961 7 T N 0.421 114.974 114.554 -0.001 0.000 3.097 7 T HA 0.455 4.806 4.350 0.001 0.000 0.332 7 T C -0.110 174.635 174.700 0.075 0.000 1.269 7 T CA -0.356 61.736 62.100 -0.012 0.000 1.076 7 T CB 2.231 70.933 68.868 -0.276 0.000 1.209 7 T HN 0.026 nan 8.240 nan 0.000 0.474 8 I N 2.703 123.413 120.570 0.233 0.000 2.397 8 I HA 0.204 4.375 4.170 0.001 0.000 0.291 8 I C 0.076 176.414 176.117 0.369 0.000 1.125 8 I CA 0.173 61.635 61.300 0.270 0.000 1.961 8 I CB -0.660 37.520 38.000 0.300 0.000 1.508 8 I HN 0.438 nan 8.210 nan 0.000 0.886 9 F N 2.252 122.236 119.950 0.057 0.000 2.819 9 F HA 0.188 4.716 4.527 0.001 0.000 0.294 9 F C 1.578 177.397 175.800 0.033 0.000 1.166 9 F CA -0.526 57.500 58.000 0.043 0.000 1.374 9 F CB -0.154 38.871 39.000 0.041 0.000 0.956 9 F HN 0.464 nan 8.300 nan 0.000 0.509 10 S N -3.018 112.753 115.700 0.119 0.000 3.113 10 S HA 0.228 4.699 4.470 0.001 0.000 0.265 10 S C -0.256 174.399 174.600 0.092 0.000 1.079 10 S CA -0.273 58.010 58.200 0.139 0.000 0.892 10 S CB 0.798 64.056 63.200 0.096 0.000 0.880 10 S HN 0.015 nan 8.310 nan 0.000 0.444 11 D N 0.859 121.307 120.400 0.079 0.000 2.278 11 D HA 0.817 5.457 4.640 0.001 0.000 0.245 11 D C 0.310 176.660 176.300 0.083 0.000 1.052 11 D CA 0.490 54.550 54.000 0.099 0.000 0.834 11 D CB 1.603 42.485 40.800 0.137 0.000 1.194 11 D HN 0.598 nan 8.370 nan 0.000 0.481 12 G N 0.438 109.289 108.800 0.086 0.000 2.441 12 G HA2 0.468 4.429 3.960 0.001 0.000 0.225 12 G HA3 0.468 4.429 3.960 0.001 0.000 0.225 12 G C -1.130 173.807 174.900 0.062 0.000 1.200 12 G CA -0.470 44.670 45.100 0.066 0.000 0.947 12 G HN 0.412 nan 8.290 nan 0.000 0.484 13 T N -0.033 114.553 114.554 0.052 0.000 2.883 13 T HA 0.701 5.052 4.350 0.001 0.000 0.301 13 T C -0.522 174.204 174.700 0.044 0.000 1.158 13 T CA -0.368 61.757 62.100 0.043 0.000 1.007 13 T CB 1.749 70.635 68.868 0.030 0.000 1.186 13 T HN 0.526 nan 8.240 nan 0.000 0.499 23 F N 0.409 120.401 119.950 0.071 0.000 2.411 23 F HA 0.853 5.381 4.527 0.001 0.000 0.352 23 F C -0.013 175.815 175.800 0.046 0.000 1.123 23 F CA -0.528 57.513 58.000 0.068 0.000 1.044 23 F CB 0.499 39.545 39.000 0.077 0.000 1.135 23 F HN 0.234 nan 8.300 nan 0.000 0.461 24 E N 2.664 122.892 120.200 0.046 0.000 2.063 24 E HA 0.539 4.890 4.350 0.001 0.000 0.265 24 E C -0.001 176.617 176.600 0.030 0.000 0.919 24 E CA -0.168 56.252 56.400 0.032 0.000 0.756 24 E CB 1.003 30.722 29.700 0.032 0.000 1.120 24 E HN 0.970 nan 8.360 nan 0.000 0.414 25 S N 0.739 116.453 115.700 0.023 0.000 2.589 25 S HA 0.437 4.907 4.470 0.001 0.000 0.265 25 S C 1.848 176.457 174.600 0.016 0.000 1.342 25 S CA 0.369 58.581 58.200 0.019 0.000 1.005 25 S CB 0.800 64.006 63.200 0.010 0.000 0.909 25 S HN 1.126 nan 8.310 nan 0.000 0.555 26 A N 2.547 125.376 122.820 0.015 0.000 1.978 26 A HA 0.201 4.522 4.320 0.001 0.000 0.220 26 A C 1.044 178.632 177.584 0.006 0.000 1.170 26 A CA 1.954 53.998 52.037 0.011 0.000 0.636 26 A CB -0.703 18.303 19.000 0.011 0.000 0.810 26 A HN 1.016 nan 8.150 nan 0.000 0.448 27 K N -0.698 119.704 120.400 0.004 0.000 2.565 27 K HA 0.558 4.878 4.320 0.001 0.000 0.249 27 K C -0.016 176.584 176.600 -0.001 0.000 0.958 27 K CA 0.045 56.332 56.287 0.001 0.000 0.806 27 K CB 0.404 32.903 32.500 -0.001 0.000 1.194 27 K HN 2.082 nan 8.250 nan 0.000 0.434 28 G N -0.203 108.595 108.800 -0.003 0.000 3.444 28 G HA2 0.500 4.461 3.960 0.001 0.000 0.685 28 G HA3 0.500 4.461 3.960 0.001 0.000 0.685 28 G C -0.365 174.533 174.900 -0.003 0.000 1.145 28 G CA -0.068 45.029 45.100 -0.005 0.000 0.973 28 G HN 1.811 nan 8.290 nan 0.000 0.525 29 R N 0.324 120.819 120.500 -0.009 0.000 2.337 29 R HA 1.007 5.348 4.340 0.001 0.000 0.319 29 R C 0.076 176.362 176.300 -0.023 0.000 0.954 29 R CA 0.716 56.808 56.100 -0.012 0.000 0.840 29 R CB 0.845 31.133 30.300 -0.019 0.000 1.164 29 R HN 2.087 nan 8.270 nan 0.000 0.472 30 K N 2.792 123.185 120.400 -0.013 0.000 2.130 30 K HA 0.819 5.140 4.320 0.001 0.000 0.268 30 K C -2.801 173.774 176.600 -0.042 0.000 0.983 30 K CA -1.848 54.431 56.287 -0.015 0.000 0.893 30 K CB 1.246 33.756 32.500 0.017 0.000 1.066 30 K HN 0.612 nan 8.250 nan 0.000 0.450 31 P HA 0.484 nan 4.420 nan 0.000 0.301 31 P C -1.297 175.981 177.300 -0.037 0.000 1.337 31 P CA -0.782 62.249 63.100 -0.115 0.000 0.889 31 P CB 1.109 32.713 31.700 -0.161 0.000 1.050 32 L N 2.380 123.598 121.223 -0.007 0.000 2.289 32 L HA 0.541 4.882 4.340 0.001 0.000 0.285 32 L C 0.672 177.588 176.870 0.076 0.000 1.049 32 L CA -0.719 54.155 54.840 0.057 0.000 0.804 32 L CB 0.606 42.726 42.059 0.101 0.000 1.195 32 L HN 0.427 nan 8.230 nan 0.000 0.428 33 A N 5.716 128.576 122.820 0.066 0.000 2.922 33 A HA 0.362 4.683 4.320 0.001 0.000 0.298 33 A C 0.541 178.178 177.584 0.088 0.000 1.588 33 A CA -0.412 51.669 52.037 0.072 0.000 1.288 33 A CB -1.229 17.801 19.000 0.050 0.000 1.130 33 A HN 0.676 nan 8.150 nan 0.000 0.557 34 I N -0.913 119.734 120.570 0.129 0.000 2.268 34 I HA 0.527 4.698 4.170 0.001 0.000 0.298 34 I C 0.657 176.833 176.117 0.098 0.000 1.185 34 I CA 0.152 61.528 61.300 0.126 0.000 1.548 34 I CB -0.287 37.819 38.000 0.177 0.000 1.492 34 I HN 0.469 nan 8.210 nan 0.000 0.711 35 E N 4.746 124.990 120.200 0.074 0.000 2.068 35 E HA 0.309 4.660 4.350 0.001 0.000 0.201 35 E C 1.597 178.224 176.600 0.045 0.000 0.947 35 E CA 0.387 56.821 56.400 0.056 0.000 0.909 35 E CB -0.690 29.038 29.700 0.047 0.000 1.015 35 E HN 0.678 nan 8.360 nan 0.000 0.484 36 G N 0.535 109.362 108.800 0.044 0.000 4.198 36 G HA2 0.494 4.455 3.960 0.001 0.000 0.282 36 G HA3 0.494 4.455 3.960 0.001 0.000 0.282 36 G C -0.453 174.485 174.900 0.064 0.000 1.262 36 G CA -0.156 44.969 45.100 0.042 0.000 1.473 36 G HN 0.273 nan 8.290 nan 0.000 0.624 37 I N -0.037 120.580 120.570 0.078 0.000 2.509 37 I HA 0.337 4.507 4.170 0.001 0.000 0.293 37 I C 0.097 176.312 176.117 0.164 0.000 1.020 37 I CA -0.938 60.428 61.300 0.110 0.000 1.088 37 I CB 2.343 40.397 38.000 0.090 0.000 1.267 37 I HN 0.210 nan 8.210 nan 0.000 0.430 38 Y N 3.493 123.807 120.300 0.024 0.000 2.432 38 Y HA 0.394 4.945 4.550 0.002 0.000 0.252 38 Y C -0.833 175.059 175.900 -0.012 0.000 1.097 38 Y CA -0.511 57.593 58.100 0.007 0.000 1.250 38 Y CB 0.514 38.987 38.460 0.022 0.000 1.245 38 Y HN 0.484 nan 8.280 nan 0.000 0.522 39 D N 1.167 121.574 120.400 0.012 0.000 2.936 39 D HA 0.349 4.990 4.640 0.001 0.000 0.238 39 D C -0.914 175.303 176.300 -0.139 0.000 1.248 39 D CA -0.189 53.696 54.000 -0.191 0.000 0.903 39 D CB 2.044 42.710 40.800 -0.223 0.000 1.544 39 D HN -0.170 nan 8.370 nan 0.000 0.543 40 I N 1.598 122.016 120.570 -0.254 0.000 2.396 40 I HA 0.287 4.458 4.170 0.001 0.000 0.292 40 I C -0.446 175.416 176.117 -0.424 0.000 0.999 40 I CA -0.568 60.600 61.300 -0.220 0.000 1.310 40 I CB 0.185 38.060 38.000 -0.207 0.000 1.404 40 I HN 0.357 nan 8.210 nan 0.000 0.496 41 Y N 5.524 125.745 120.300 -0.133 0.000 2.328 41 Y HA 0.492 5.043 4.550 0.002 0.000 0.333 41 Y C 0.286 175.912 175.900 -0.458 0.000 0.958 41 Y CA -0.472 57.489 58.100 -0.231 0.000 1.167 41 Y CB 1.563 39.912 38.460 -0.186 0.000 1.151 41 Y HN 0.328 nan 8.280 nan 0.000 0.470 42 I N 4.788 125.147 120.570 -0.352 0.000 2.307 42 I HA 0.138 4.309 4.170 0.001 0.000 0.289 42 I C -0.641 175.412 176.117 -0.106 0.000 1.021 42 I CA -0.416 60.724 61.300 -0.267 0.000 1.224 42 I CB 0.822 38.661 38.000 -0.269 0.000 1.376 42 I HN 0.723 nan 8.210 nan 0.000 0.470 43 Y N 4.320 124.735 120.300 0.191 0.000 2.467 43 Y HA 0.326 4.877 4.550 0.002 0.000 0.250 43 Y C 1.521 177.417 175.900 -0.008 0.000 1.155 43 Y CA -0.576 57.610 58.100 0.143 0.000 1.249 43 Y CB 0.080 38.565 38.460 0.042 0.000 1.146 43 Y HN 0.523 nan 8.280 nan 0.000 0.524 44 G N -0.434 108.417 108.800 0.085 0.000 2.580 44 G HA2 0.144 4.105 3.960 0.001 0.000 0.278 44 G HA3 0.144 4.105 3.960 0.001 0.000 0.278 44 G C -0.758 174.066 174.900 -0.127 0.000 1.212 44 G CA -0.523 44.537 45.100 -0.066 0.000 0.939 44 G HN 0.248 nan 8.290 nan 0.000 0.513 45 H N -0.202 118.898 119.070 0.050 0.000 2.911 45 H HA 0.355 4.912 4.556 0.001 0.000 0.273 45 H C -0.613 174.748 175.328 0.056 0.000 1.157 45 H CA -0.108 55.962 56.048 0.037 0.000 1.402 45 H CB 0.566 30.330 29.762 0.004 0.000 1.463 45 H HN 0.024 nan 8.280 nan 0.000 0.475 46 V N 4.718 124.728 119.914 0.160 0.000 2.483 46 V HA 0.135 4.255 4.120 0.001 0.000 0.297 46 V C 0.166 176.328 176.094 0.113 0.000 1.027 46 V CA -0.929 61.446 62.300 0.124 0.000 0.855 46 V CB 1.778 33.668 31.823 0.112 0.000 0.995 46 V HN 0.768 nan 8.190 nan 0.000 0.424 47 N N 2.635 121.381 118.700 0.077 0.000 2.530 47 N HA 0.745 5.486 4.740 0.001 0.000 0.277 47 N C -0.263 175.273 175.510 0.043 0.000 1.168 47 N CA -0.214 52.863 53.050 0.046 0.000 0.979 47 N CB 1.662 40.166 38.487 0.027 0.000 1.141 47 N HN 0.701 nan 8.380 nan 0.000 0.459 48 I N -0.596 119.985 120.570 0.019 0.000 2.569 48 I HA 0.572 4.742 4.170 0.001 0.000 0.296 48 I C 0.726 176.819 176.117 -0.040 0.000 1.028 48 I CA -0.833 60.465 61.300 -0.005 0.000 1.082 48 I CB 1.323 39.325 38.000 0.004 0.000 1.264 48 I HN 0.657 nan 8.210 nan 0.000 0.429 49 T N 0.214 114.741 114.554 -0.045 0.000 2.893 49 T HA 0.509 4.860 4.350 0.001 0.000 0.279 49 T C 1.389 176.051 174.700 -0.062 0.000 0.991 49 T CA 0.542 62.614 62.100 -0.047 0.000 0.950 49 T CB 0.841 69.689 68.868 -0.035 0.000 1.223 49 T HN 1.572 nan 8.240 nan 0.000 0.585 50 S N 0.399 116.070 115.700 -0.047 0.000 2.336 50 S HA -0.200 4.271 4.470 0.001 0.000 0.214 50 S C 2.122 176.711 174.600 -0.019 0.000 1.032 50 S CA 1.192 59.371 58.200 -0.036 0.000 1.001 50 S CB -1.168 62.016 63.200 -0.026 0.000 0.953 50 S HN 0.858 nan 8.310 nan 0.000 0.430 51 Q N 2.147 121.927 119.800 -0.032 0.000 2.181 51 Q HA -0.017 4.324 4.340 0.001 0.000 0.205 51 Q C 2.009 177.992 176.000 -0.029 0.000 0.980 51 Q CA 1.621 57.407 55.803 -0.030 0.000 0.862 51 Q CB -0.771 27.930 28.738 -0.062 0.000 0.905 51 Q HN 0.639 nan 8.270 nan 0.000 0.429 52 A N 0.343 123.113 122.820 -0.083 0.000 1.898 52 A HA -0.110 4.211 4.320 0.001 0.000 0.216 52 A C 2.060 179.616 177.584 -0.047 0.000 1.181 52 A CA 1.295 53.256 52.037 -0.127 0.000 0.620 52 A CB -0.664 18.263 19.000 -0.121 0.000 0.819 52 A HN 0.484 nan 8.150 nan 0.000 0.442 53 L N -1.389 119.785 121.223 -0.082 0.000 2.217 53 L HA -0.134 4.206 4.340 0.001 0.000 0.211 53 L C 2.597 179.446 176.870 -0.035 0.000 1.107 53 L CA 1.146 55.878 54.840 -0.180 0.000 0.783 53 L CB -0.450 41.371 42.059 -0.397 0.000 0.919 53 L HN 0.589 nan 8.230 nan 0.000 0.442 54 H N -1.284 117.768 119.070 -0.031 0.000 2.502 54 H HA -0.191 4.365 4.556 0.000 0.000 0.283 54 H C 1.874 177.233 175.328 0.052 0.000 1.015 54 H CA 1.275 57.339 56.048 0.027 0.000 1.298 54 H CB 0.312 30.084 29.762 0.016 0.000 1.411 54 H HN 0.355 nan 8.280 nan 0.000 0.556 55 Y N 0.338 120.660 120.300 0.037 0.000 2.365 55 Y HA 0.016 4.567 4.550 0.002 0.000 0.293 55 Y C 2.285 178.165 175.900 -0.034 0.000 1.119 55 Y CA 0.874 58.956 58.100 -0.029 0.000 1.203 55 Y CB -0.108 38.237 38.460 -0.192 0.000 1.026 55 Y HN 0.060 nan 8.280 nan 0.000 0.549 56 I N -0.456 120.192 120.570 0.129 0.000 2.584 56 I HA -0.148 4.022 4.170 0.001 0.000 0.255 56 I C 2.506 178.682 176.117 0.098 0.000 1.145 56 I CA 0.936 62.295 61.300 0.097 0.000 1.462 56 I CB -0.388 37.665 38.000 0.089 0.000 1.102 56 I HN 0.257 nan 8.210 nan 0.000 0.433 57 A N 0.647 123.547 122.820 0.132 0.000 1.930 57 A HA -0.224 4.097 4.320 0.001 0.000 0.217 57 A C 2.184 179.751 177.584 -0.029 0.000 1.175 57 A CA 1.499 53.631 52.037 0.158 0.000 0.627 57 A CB -0.592 18.549 19.000 0.235 0.000 0.815 57 A HN 0.606 nan 8.150 nan 0.000 0.443 58 Q N -0.881 118.844 119.800 -0.125 0.000 2.322 58 Q HA 0.129 4.470 4.340 0.001 0.000 0.203 58 Q C 0.617 176.538 176.000 -0.131 0.000 0.923 58 Q CA 0.458 56.171 55.803 -0.150 0.000 0.949 58 Q CB 0.007 28.634 28.738 -0.185 0.000 1.039 58 Q HN 0.536 nan 8.270 nan 0.000 0.496 59 K N -0.142 120.190 120.400 -0.112 0.000 2.374 59 K HA 0.152 4.473 4.320 0.001 0.000 0.202 59 K C 0.484 177.056 176.600 -0.048 0.000 1.040 59 K CA 0.389 56.617 56.287 -0.098 0.000 1.085 59 K CB 0.910 33.342 32.500 -0.112 0.000 0.873 59 K HN 0.427 nan 8.250 nan 0.000 0.539 60 G N 2.388 111.172 108.800 -0.027 0.000 2.160 60 G HA2 -0.264 3.697 3.960 0.001 0.000 0.251 60 G HA3 -0.264 3.697 3.960 0.001 0.000 0.251 60 G C 0.063 175.037 174.900 0.123 0.000 1.008 60 G CA -0.005 45.096 45.100 0.003 0.000 0.724 60 G HN 0.254 nan 8.290 nan 0.000 0.514 61 I N 0.307 120.953 120.570 0.126 0.000 2.371 61 I HA 0.345 4.516 4.170 0.001 0.000 0.290 61 I C 0.572 176.715 176.117 0.044 0.000 1.028 61 I CA -0.941 60.459 61.300 0.167 0.000 1.345 61 I CB 1.016 39.076 38.000 0.100 0.000 1.407 61 I HN -0.059 nan 8.210 nan 0.000 0.501 62 L N 8.027 129.166 121.223 -0.140 0.000 2.326 62 L HA 0.404 4.744 4.340 0.001 0.000 0.278 62 L C -0.143 176.399 176.870 -0.547 0.000 1.092 62 L CA 0.295 54.871 54.840 -0.438 0.000 0.810 62 L CB 0.760 42.401 42.059 -0.697 0.000 1.153 62 L HN 0.357 nan 8.230 nan 0.000 0.439 63 I N 3.013 123.257 120.570 -0.543 0.000 2.433 63 I HA 0.352 4.523 4.170 0.001 0.000 0.292 63 I C -0.495 175.059 176.117 -0.939 0.000 1.001 63 I CA -0.732 60.173 61.300 -0.658 0.000 1.119 63 I CB 1.251 38.980 38.000 -0.452 0.000 1.289 63 I HN 0.444 nan 8.210 nan 0.000 0.438 64 H N 5.855 124.468 119.070 -0.763 0.000 2.469 64 H HA 0.467 5.024 4.556 0.002 0.000 0.342 64 H C -1.348 173.509 175.328 -0.784 0.000 1.115 64 H CA -0.475 55.193 56.048 -0.633 0.000 1.204 64 H CB 1.931 31.371 29.762 -0.537 0.000 1.492 64 H HN 0.348 nan 8.280 nan 0.000 0.499 65 F N 3.047 122.728 119.950 -0.449 0.000 2.460 65 F HA 0.316 4.843 4.527 0.001 0.000 0.341 65 F C -0.405 175.069 175.800 -0.543 0.000 1.130 65 F CA -0.495 57.277 58.000 -0.381 0.000 0.962 65 F CB 0.771 39.605 39.000 -0.277 0.000 1.171 65 F HN 0.365 nan 8.300 nan 0.000 0.436 66 F N 0.885 120.975 119.950 0.233 0.000 2.846 66 F HA 0.534 5.062 4.527 0.002 0.000 0.388 66 F C 0.424 176.338 175.800 0.190 0.000 1.259 66 F CA -0.734 57.413 58.000 0.244 0.000 1.118 66 F CB 0.704 39.927 39.000 0.372 0.000 1.512 66 F HN 0.294 nan 8.300 nan 0.000 0.502 67 N N -1.569 117.392 118.700 0.436 0.000 3.600 67 N HA 0.200 4.941 4.740 0.001 0.000 0.351 67 N C 0.958 176.600 175.510 0.221 0.000 1.614 67 N CA -0.342 52.873 53.050 0.276 0.000 0.664 67 N CB 0.227 38.880 38.487 0.277 0.000 2.485 67 N HN 0.451 nan 8.380 nan 0.000 0.629 68 H N -0.287 118.916 119.070 0.222 0.000 2.269 68 H HA -0.107 4.450 4.556 0.001 0.000 0.299 68 H C -0.004 175.451 175.328 0.211 0.000 1.058 68 H CA 1.550 57.717 56.048 0.198 0.000 1.246 68 H CB -0.023 29.864 29.762 0.209 0.000 1.376 68 H HN 0.355 nan 8.280 nan 0.000 0.503 69 Y N 1.714 122.146 120.300 0.220 0.000 2.849 69 Y HA 0.308 4.859 4.550 0.001 0.000 0.356 69 Y C 0.804 176.767 175.900 0.106 0.000 1.236 69 Y CA -0.919 57.253 58.100 0.121 0.000 1.508 69 Y CB -0.654 37.867 38.460 0.101 0.000 1.619 69 Y HN 0.466 nan 8.280 nan 0.000 0.513 70 G N 2.190 111.222 108.800 0.385 0.000 2.416 70 G HA2 -0.348 3.613 3.960 0.001 0.000 0.301 70 G HA3 -0.348 3.613 3.960 0.001 0.000 0.301 70 G C 0.102 175.231 174.900 0.382 0.000 0.985 70 G CA 0.471 45.748 45.100 0.297 0.000 0.934 70 G HN 1.088 nan 8.290 nan 0.000 0.513 71 Y N -0.517 120.000 120.300 0.363 0.000 2.613 71 Y HA 0.512 5.063 4.550 0.001 0.000 0.354 71 Y C 0.684 176.812 175.900 0.380 0.000 1.063 71 Y CA -1.155 57.114 58.100 0.283 0.000 1.384 71 Y CB -0.073 38.491 38.460 0.173 0.000 1.199 71 Y HN 0.728 nan 8.280 nan 0.000 0.517 72 Y N 3.918 124.419 120.300 0.334 0.000 2.804 72 Y HA 0.078 4.628 4.550 0.001 0.000 0.338 72 Y C 0.706 176.585 175.900 -0.035 0.000 1.252 72 Y CA 0.240 58.428 58.100 0.147 0.000 1.576 72 Y CB 0.339 38.810 38.460 0.018 0.000 1.223 72 Y HN 0.763 nan 8.280 nan 0.000 0.536 73 D N 3.619 123.669 120.400 -0.583 0.000 2.201 73 D HA 0.250 4.891 4.640 0.001 0.000 0.209 73 D C 0.922 176.694 176.300 -0.881 0.000 0.961 73 D CA 1.626 55.294 54.000 -0.553 0.000 0.861 73 D CB 0.218 40.859 40.800 -0.265 0.000 0.997 73 D HN 0.841 nan 8.370 nan 0.000 0.486 74 G N -1.618 106.433 108.800 -1.249 0.000 2.369 74 G HA2 0.338 4.299 3.960 0.001 0.000 0.293 74 G HA3 0.338 4.299 3.960 0.001 0.000 0.293 74 G C -1.345 173.472 174.900 -0.139 0.000 1.301 74 G CA -0.163 44.542 45.100 -0.658 0.000 0.913 74 G HN 0.099 nan 8.290 nan 0.000 0.540 75 T N -0.964 113.620 114.554 0.049 0.000 3.193 75 T HA 0.536 4.887 4.350 0.001 0.000 0.332 75 T C -1.653 173.034 174.700 -0.022 0.000 1.208 75 T CA -0.331 61.770 62.100 0.002 0.000 1.080 75 T CB 1.028 69.828 68.868 -0.113 0.000 1.180 75 T HN 1.549 nan 8.240 nan 0.000 0.469 76 F N 5.748 125.609 119.950 -0.149 0.000 2.438 76 F HA 0.614 5.142 4.527 0.001 0.000 0.356 76 F C -1.342 174.304 175.800 -0.257 0.000 1.099 76 F CA -0.572 57.374 58.000 -0.091 0.000 1.185 76 F CB 0.365 39.376 39.000 0.019 0.000 1.115 76 F HN 0.591 nan 8.300 nan 0.000 0.526 77 Y N 7.369 127.257 120.300 -0.686 0.000 2.417 77 Y HA 0.361 4.911 4.550 0.001 0.000 0.336 77 Y C -1.866 173.547 175.900 -0.811 0.000 0.961 77 Y CA -2.329 55.415 58.100 -0.594 0.000 1.215 77 Y CB 0.216 38.507 38.460 -0.283 0.000 1.120 77 Y HN 0.512 nan 8.280 nan 0.000 0.499 78 P HA 0.165 nan 4.420 nan 0.000 0.272 78 P C 0.794 177.990 177.300 -0.174 0.000 1.230 78 P CA -0.112 62.736 63.100 -0.418 0.000 0.788 78 P CB 0.891 32.488 31.700 -0.171 0.000 0.949 79 R N 1.334 121.769 120.500 -0.110 0.000 2.080 79 R HA -0.157 4.184 4.340 0.001 0.000 0.236 79 R C 1.232 177.502 176.300 -0.050 0.000 1.137 79 R CA 1.774 57.837 56.100 -0.063 0.000 0.943 79 R CB -1.768 28.505 30.300 -0.044 0.000 0.846 79 R HN 0.668 nan 8.270 nan 0.000 0.431 80 E N 1.167 121.334 120.200 -0.055 0.000 2.366 80 E HA 0.157 4.507 4.350 0.001 0.000 0.266 80 E C -1.012 175.564 176.600 -0.040 0.000 1.015 80 E CA 0.511 56.882 56.400 -0.049 0.000 0.906 80 E CB 0.825 30.490 29.700 -0.059 0.000 0.979 80 E HN 0.485 nan 8.360 nan 0.000 0.443 81 T N 5.142 119.670 114.554 -0.042 0.000 2.792 81 T HA 0.359 4.710 4.350 0.001 0.000 0.280 81 T C -0.515 174.129 174.700 -0.092 0.000 0.990 81 T CA -0.827 61.250 62.100 -0.038 0.000 0.960 81 T CB 0.622 69.481 68.868 -0.015 0.000 0.939 81 T HN 0.191 nan 8.240 nan 0.000 0.439 82 L N 2.204 123.317 121.223 -0.183 0.000 2.479 82 L HA 0.436 4.776 4.340 0.001 0.000 0.249 82 L C 0.445 177.221 176.870 -0.157 0.000 1.178 82 L CA -0.720 53.963 54.840 -0.261 0.000 0.811 82 L CB 0.137 41.842 42.059 -0.590 0.000 1.187 82 L HN 0.569 nan 8.230 nan 0.000 0.480 83 L N 1.184 122.329 121.223 -0.130 0.000 2.363 83 L HA 0.281 4.621 4.340 0.001 0.000 0.286 83 L C -0.503 176.347 176.870 -0.033 0.000 1.106 83 L CA 0.237 55.041 54.840 -0.060 0.000 0.859 83 L CB -0.070 41.961 42.059 -0.047 0.000 1.223 83 L HN 0.684 nan 8.230 nan 0.000 0.446 84 S N 1.862 117.571 115.700 0.016 0.000 2.627 84 S HA 0.700 5.171 4.470 0.001 0.000 0.283 84 S C 0.233 174.875 174.600 0.071 0.000 1.127 84 S CA -0.445 57.797 58.200 0.070 0.000 0.863 84 S CB 1.875 65.170 63.200 0.158 0.000 1.121 84 S HN 0.651 nan 8.310 nan 0.000 0.479 85 G N -0.123 108.725 108.800 0.079 0.000 2.714 85 G HA2 0.521 4.481 3.960 0.001 0.000 0.197 85 G HA3 0.521 4.481 3.960 0.001 0.000 0.197 85 G C -1.294 173.658 174.900 0.086 0.000 1.449 85 G CA -0.081 45.061 45.100 0.071 0.000 1.065 85 G HN 0.563 nan 8.290 nan 0.000 0.575 86 D N -0.447 120.002 120.400 0.083 0.000 2.364 86 D HA 0.236 4.877 4.640 0.001 0.000 0.251 86 D C 1.576 177.932 176.300 0.094 0.000 1.282 86 D CA -0.462 53.592 54.000 0.089 0.000 0.927 86 D CB 0.915 41.759 40.800 0.073 0.000 1.267 86 D HN 0.146 nan 8.370 nan 0.000 0.531 87 L N 2.140 123.425 121.223 0.104 0.000 2.034 87 L HA -0.253 4.087 4.340 0.001 0.000 0.217 87 L C 2.200 179.137 176.870 0.112 0.000 1.077 87 L CA 1.111 56.016 54.840 0.108 0.000 0.769 87 L CB -0.231 41.896 42.059 0.113 0.000 0.890 87 L HN 0.479 nan 8.230 nan 0.000 0.435 88 I N 0.225 120.856 120.570 0.103 0.000 2.227 88 I HA -0.374 3.797 4.170 0.001 0.000 0.250 88 I C 2.134 178.308 176.117 0.095 0.000 1.087 88 I CA 1.831 63.186 61.300 0.092 0.000 1.352 88 I CB -0.204 37.841 38.000 0.075 0.000 1.043 88 I HN 0.184 nan 8.210 nan 0.000 0.425 89 I N -0.543 120.083 120.570 0.094 0.000 2.315 89 I HA -0.233 3.937 4.170 0.001 0.000 0.248 89 I C 2.515 178.713 176.117 0.136 0.000 1.117 89 I CA 0.958 62.316 61.300 0.097 0.000 1.404 89 I CB -0.342 37.705 38.000 0.077 0.000 1.071 89 I HN 0.105 nan 8.210 nan 0.000 0.419 90 R N 0.353 120.942 120.500 0.149 0.000 2.115 90 R HA -0.100 4.240 4.340 0.001 0.000 0.226 90 R C 2.228 178.700 176.300 0.287 0.000 1.100 90 R CA 1.047 57.270 56.100 0.205 0.000 0.980 90 R CB -0.279 30.118 30.300 0.161 0.000 0.875 90 R HN 0.337 nan 8.270 nan 0.000 0.445 91 Q N -1.072 118.863 119.800 0.225 0.000 2.170 91 Q HA -0.071 4.270 4.340 0.001 0.000 0.203 91 Q C 1.558 177.756 176.000 0.330 0.000 0.976 91 Q CA 1.561 57.528 55.803 0.272 0.000 0.858 91 Q CB 0.054 28.900 28.738 0.181 0.000 0.907 91 Q HN 0.410 nan 8.270 nan 0.000 0.433 92 A N 0.068 123.031 122.820 0.237 0.000 2.030 92 A HA -0.084 4.237 4.320 0.001 0.000 0.215 92 A C 1.851 179.604 177.584 0.282 0.000 1.164 92 A CA 0.620 52.779 52.037 0.203 0.000 0.697 92 A CB -0.169 18.893 19.000 0.104 0.000 0.827 92 A HN 0.284 nan 8.150 nan 0.000 0.457 93 E N 0.426 120.788 120.200 0.270 0.000 2.072 93 E HA -0.227 4.124 4.350 0.001 0.000 0.191 93 E C 1.526 178.256 176.600 0.217 0.000 0.985 93 E CA 1.427 57.943 56.400 0.192 0.000 0.801 93 E CB -0.363 29.405 29.700 0.113 0.000 0.750 93 E HN 0.738 nan 8.360 nan 0.000 0.452 94 H N -1.245 117.986 119.070 0.268 0.000 2.489 94 H HA -0.107 4.450 4.556 0.001 0.000 0.295 94 H C 1.545 177.145 175.328 0.453 0.000 1.082 94 H CA 1.666 57.885 56.048 0.285 0.000 1.295 94 H CB -0.279 29.596 29.762 0.188 0.000 1.380 94 H HN 0.293 nan 8.280 nan 0.000 0.548 95 Y N 0.528 121.138 120.300 0.517 0.000 2.153 95 Y HA -0.096 4.454 4.550 0.001 0.000 0.289 95 Y C 1.980 177.993 175.900 0.187 0.000 1.119 95 Y CA 1.056 59.355 58.100 0.331 0.000 1.116 95 Y CB -0.354 38.175 38.460 0.115 0.000 1.004 95 Y HN 0.039 nan 8.280 nan 0.000 0.501 96 L N 0.722 122.161 121.223 0.359 0.000 2.081 96 L HA -0.261 4.079 4.340 0.001 0.000 0.212 96 L C 0.912 177.816 176.870 0.057 0.000 1.080 96 L CA 1.231 56.189 54.840 0.197 0.000 0.754 96 L CB -0.785 41.389 42.059 0.192 0.000 0.893 96 L HN 0.254 nan 8.230 nan 0.000 0.433 97 N N 1.040 119.776 118.700 0.060 0.000 2.448 97 N HA -0.015 4.725 4.740 0.001 0.000 0.250 97 N C 0.801 176.311 175.510 0.000 0.000 1.136 97 N CA -0.073 52.981 53.050 0.008 0.000 0.953 97 N CB 1.038 39.502 38.487 -0.039 0.000 1.251 97 N HN 0.132 nan 8.380 nan 0.000 0.502 98 K N 2.863 123.251 120.400 -0.020 0.000 2.090 98 K HA -0.232 4.088 4.320 0.001 0.000 0.218 98 K C 1.170 177.773 176.600 0.006 0.000 1.055 98 K CA 1.668 57.940 56.287 -0.025 0.000 0.941 98 K CB -0.248 32.240 32.500 -0.018 0.000 0.722 98 K HN 0.426 nan 8.250 nan 0.000 0.458 99 E N 0.791 120.999 120.200 0.013 0.000 2.208 99 E HA -0.060 4.291 4.350 0.001 0.000 0.193 99 E C 1.850 178.491 176.600 0.069 0.000 0.988 99 E CA 0.973 57.393 56.400 0.033 0.000 0.828 99 E CB -0.051 29.658 29.700 0.015 0.000 0.763 99 E HN 0.482 nan 8.360 nan 0.000 0.478 100 K N 0.294 120.728 120.400 0.056 0.000 2.186 100 K HA 0.046 4.367 4.320 0.001 0.000 0.202 100 K C 2.205 178.906 176.600 0.168 0.000 1.052 100 K CA 0.204 56.553 56.287 0.104 0.000 0.965 100 K CB 0.133 32.633 32.500 0.000 0.000 0.746 100 K HN -0.098 nan 8.250 nan 0.000 0.457 101 R N 0.633 121.225 120.500 0.154 0.000 2.115 101 R HA -0.080 4.261 4.340 0.001 0.000 0.230 101 R C 1.867 178.267 176.300 0.166 0.000 1.111 101 R CA 0.782 57.014 56.100 0.219 0.000 0.976 101 R CB 0.043 30.423 30.300 0.133 0.000 0.870 101 R HN 0.030 nan 8.270 nan 0.000 0.445 102 L N -0.118 121.176 121.223 0.118 0.000 2.072 102 L HA -0.092 4.249 4.340 0.001 0.000 0.205 102 L C 1.928 178.854 176.870 0.094 0.000 1.079 102 L CA 1.500 56.395 54.840 0.091 0.000 0.752 102 L CB -0.799 41.304 42.059 0.072 0.000 0.906 102 L HN 0.155 nan 8.230 nan 0.000 0.436 103 F N -0.891 119.051 119.950 -0.012 0.000 2.146 103 F HA -0.197 4.331 4.527 0.001 0.000 0.298 103 F C 2.120 177.849 175.800 -0.118 0.000 1.096 103 F CA 1.376 59.350 58.000 -0.042 0.000 1.275 103 F CB -0.047 38.945 39.000 -0.014 0.000 1.008 103 F HN -0.016 nan 8.300 nan 0.000 0.480 104 L N 0.116 121.357 121.223 0.031 0.000 1.988 104 L HA -0.137 4.203 4.340 0.001 0.000 0.207 104 L C 2.919 179.656 176.870 -0.222 0.000 1.071 104 L CA 1.225 55.896 54.840 -0.281 0.000 0.744 104 L CB -1.273 40.557 42.059 -0.380 0.000 0.893 104 L HN 0.217 nan 8.230 nan 0.000 0.433 105 A N 0.278 123.155 122.820 0.094 0.000 1.909 105 A HA -0.363 3.958 4.320 0.001 0.000 0.221 105 A C 2.282 179.908 177.584 0.069 0.000 1.223 105 A CA 2.640 54.805 52.037 0.214 0.000 0.658 105 A CB -0.711 18.385 19.000 0.160 0.000 0.831 105 A HN 0.359 nan 8.150 nan 0.000 0.462 106 K N -0.317 120.037 120.400 -0.076 0.000 2.063 106 K HA -0.111 4.210 4.320 0.001 0.000 0.208 106 K C 2.421 178.874 176.600 -0.245 0.000 1.048 106 K CA 1.585 57.779 56.287 -0.155 0.000 0.928 106 K CB -0.209 32.176 32.500 -0.193 0.000 0.713 106 K HN 0.524 nan 8.250 nan 0.000 0.442 107 S N 0.649 116.086 115.700 -0.438 0.000 2.359 107 S HA -0.133 4.338 4.470 0.001 0.000 0.224 107 S C 1.718 176.176 174.600 -0.237 0.000 1.035 107 S CA 1.364 59.290 58.200 -0.456 0.000 1.018 107 S CB -0.416 62.455 63.200 -0.547 0.000 0.876 107 S HN 0.150 nan 8.310 nan 0.000 0.448 108 F N 1.237 121.168 119.950 -0.031 0.000 2.065 108 F HA -0.124 4.403 4.527 0.001 0.000 0.298 108 F C 2.615 178.379 175.800 -0.061 0.000 1.112 108 F CA 0.937 58.930 58.000 -0.011 0.000 1.212 108 F CB -1.311 37.699 39.000 0.017 0.000 0.975 108 F HN 0.148 nan 8.300 nan 0.000 0.476 109 V N -0.665 119.315 119.914 0.110 0.000 2.667 109 V HA -0.197 3.924 4.120 0.001 0.000 0.252 109 V C 1.914 177.971 176.094 -0.061 0.000 1.065 109 V CA 2.509 64.811 62.300 0.003 0.000 1.083 109 V CB -0.713 31.099 31.823 -0.018 0.000 0.692 109 V HN 0.466 nan 8.190 nan 0.000 0.468 110 T N 0.456 114.958 114.554 -0.086 0.000 2.770 110 T HA 0.020 4.371 4.350 0.001 0.000 0.263 110 T C 1.895 176.521 174.700 -0.124 0.000 1.039 110 T CA 1.306 63.334 62.100 -0.120 0.000 1.142 110 T CB -1.028 67.745 68.868 -0.158 0.000 0.868 110 T HN 0.647 nan 8.240 nan 0.000 0.435 111 G N 1.664 110.401 108.800 -0.105 0.000 2.631 111 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 111 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 111 G C 1.776 176.591 174.900 -0.142 0.000 1.214 111 G CA 1.191 46.226 45.100 -0.110 0.000 0.785 111 G HN 0.583 nan 8.290 nan 0.000 0.596 112 G N -0.274 108.459 108.800 -0.111 0.000 2.442 112 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 112 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 112 G C 1.862 176.619 174.900 -0.239 0.000 1.141 112 G CA 1.929 46.934 45.100 -0.158 0.000 0.763 112 G HN 0.451 nan 8.290 nan 0.000 0.554 113 T N 1.112 115.540 114.554 -0.209 0.000 2.668 113 T HA 0.021 4.372 4.350 0.001 0.000 0.262 113 T C 2.834 177.385 174.700 -0.247 0.000 1.045 113 T CA 2.612 64.572 62.100 -0.233 0.000 1.152 113 T CB -0.520 68.252 68.868 -0.161 0.000 0.864 113 T HN 0.557 nan 8.240 nan 0.000 0.419 114 K N 2.740 123.019 120.400 -0.201 0.000 2.000 114 K HA -0.242 4.079 4.320 0.001 0.000 0.218 114 K C 2.023 178.472 176.600 -0.251 0.000 1.053 114 K CA 2.147 58.315 56.287 -0.197 0.000 0.946 114 K CB -1.594 30.804 32.500 -0.170 0.000 0.723 114 K HN 0.479 nan 8.250 nan 0.000 0.446 115 N N -0.095 118.440 118.700 -0.274 0.000 2.166 115 N HA -0.098 4.643 4.740 0.001 0.000 0.186 115 N C 2.081 177.360 175.510 -0.385 0.000 1.019 115 N CA 1.725 54.586 53.050 -0.316 0.000 0.856 115 N CB -0.182 38.133 38.487 -0.288 0.000 0.993 115 N HN 0.495 nan 8.380 nan 0.000 0.426 116 M N 1.009 120.318 119.600 -0.486 0.000 2.108 116 M HA -0.170 4.311 4.480 0.001 0.000 0.261 116 M C 2.135 178.112 176.300 -0.540 0.000 1.066 116 M CA 1.500 56.296 55.300 -0.841 0.000 1.107 116 M CB -0.149 31.754 32.600 -1.162 0.000 1.356 116 M HN 0.144 nan 8.290 nan 0.000 0.406 117 E N -0.015 119.961 120.200 -0.372 0.000 2.028 117 E HA -0.224 4.126 4.350 0.001 0.000 0.191 117 E C 2.333 178.764 176.600 -0.281 0.000 0.988 117 E CA 1.699 57.947 56.400 -0.252 0.000 0.799 117 E CB 0.009 29.599 29.700 -0.183 0.000 0.755 117 E HN 0.477 nan 8.360 nan 0.000 0.447 118 R N 1.095 121.416 120.500 -0.300 0.000 2.117 118 R HA -0.213 4.127 4.340 0.001 0.000 0.243 118 R C 1.838 177.867 176.300 -0.451 0.000 1.143 118 R CA 1.984 57.891 56.100 -0.322 0.000 0.968 118 R CB -1.788 28.317 30.300 -0.325 0.000 0.863 118 R HN 0.169 nan 8.270 nan 0.000 0.444 119 N N 0.213 118.579 118.700 -0.556 0.000 2.061 119 N HA -0.111 4.630 4.740 0.001 0.000 0.193 119 N C 1.635 176.315 175.510 -1.383 0.000 1.030 119 N CA 1.553 54.022 53.050 -0.969 0.000 0.856 119 N CB -0.314 37.663 38.487 -0.850 0.000 1.023 119 N HN 0.328 nan 8.380 nan 0.000 0.424 120 L N 1.298 122.055 121.223 -0.776 0.000 2.046 120 L HA -0.114 4.226 4.340 0.001 0.000 0.208 120 L C 2.428 179.109 176.870 -0.314 0.000 1.077 120 L CA 1.905 56.461 54.840 -0.473 0.000 0.747 120 L CB -1.084 40.887 42.059 -0.148 0.000 0.896 120 L HN 0.259 nan 8.230 nan 0.000 0.432 121 K N -1.234 118.999 120.400 -0.278 0.000 2.211 121 K HA -0.093 4.228 4.320 0.001 0.000 0.203 121 K C 1.836 178.339 176.600 -0.163 0.000 1.050 121 K CA 1.442 57.632 56.287 -0.161 0.000 0.945 121 K CB -1.071 31.349 32.500 -0.132 0.000 0.732 121 K HN 0.405 nan 8.250 nan 0.000 0.451 122 N N -0.627 117.876 118.700 -0.329 0.000 2.520 122 N HA -0.064 4.677 4.740 0.001 0.000 0.185 122 N C 0.496 176.026 175.510 0.033 0.000 1.068 122 N CA 0.851 53.766 53.050 -0.225 0.000 0.911 122 N CB 0.004 38.281 38.487 -0.351 0.000 0.961 122 N HN 0.729 nan 8.380 nan 0.000 0.446 123 W N -1.010 120.271 121.300 -0.032 0.000 3.008 123 W HA 0.496 5.156 4.660 0.001 0.000 0.355 123 W C 1.300 177.822 176.519 0.005 0.000 1.095 123 W CA 0.126 57.461 57.345 -0.018 0.000 1.738 123 W CB -0.673 28.761 29.460 -0.043 0.000 1.091 123 W HN 0.069 nan 8.180 nan 0.000 0.574 124 G N 1.043 109.935 108.800 0.153 0.000 2.241 124 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 124 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 124 G C 0.201 175.154 174.900 0.088 0.000 0.998 124 G CA -0.132 45.029 45.100 0.102 0.000 0.621 124 G HN 0.135 nan 8.290 nan 0.000 0.519 125 I N 2.386 123.026 120.570 0.116 0.000 2.517 125 I HA 0.250 4.421 4.170 0.001 0.000 0.285 125 I C 0.454 176.606 176.117 0.058 0.000 1.106 125 I CA -0.428 60.935 61.300 0.105 0.000 1.402 125 I CB 0.685 38.780 38.000 0.159 0.000 1.399 125 I HN -0.121 nan 8.210 nan 0.000 0.535 126 K N 5.805 126.237 120.400 0.053 0.000 2.326 126 K HA 0.502 4.822 4.320 0.001 0.000 0.275 126 K C 0.368 176.997 176.600 0.047 0.000 1.018 126 K CA -0.183 56.125 56.287 0.036 0.000 0.962 126 K CB 1.229 33.748 32.500 0.032 0.000 0.953 126 K HN 0.764 nan 8.250 nan 0.000 0.475 127 A N 1.680 124.521 122.820 0.035 0.000 1.749 127 A HA 0.382 4.703 4.320 0.001 0.000 0.187 127 A C 0.193 177.806 177.584 0.048 0.000 1.742 127 A CA 0.884 52.954 52.037 0.055 0.000 1.133 127 A CB -0.559 18.477 19.000 0.059 0.000 0.996 127 A HN 0.751 nan 8.150 nan 0.000 0.585 128 K N -0.188 120.227 120.400 0.025 0.000 3.239 128 K HA -0.118 4.203 4.320 0.001 0.000 0.270 128 K C 0.301 176.935 176.600 0.057 0.000 1.083 128 K CA 1.043 57.342 56.287 0.020 0.000 0.782 128 K CB -3.094 29.412 32.500 0.010 0.000 1.290 128 K HN 0.769 nan 8.250 nan 0.000 0.474 129 L N 0.596 121.858 121.223 0.065 0.000 2.622 129 L HA -0.054 4.287 4.340 0.001 0.000 0.233 129 L C 2.353 179.306 176.870 0.139 0.000 1.156 129 L CA 1.165 56.091 54.840 0.144 0.000 0.866 129 L CB 0.062 42.135 42.059 0.023 0.000 0.980 129 L HN 0.666 nan 8.230 nan 0.000 0.448 130 S N -1.073 114.659 115.700 0.053 0.000 2.515 130 S HA -0.107 4.364 4.470 0.001 0.000 0.231 130 S C 1.163 175.784 174.600 0.035 0.000 0.987 130 S CA 0.582 58.796 58.200 0.024 0.000 0.936 130 S CB -0.165 63.028 63.200 -0.011 0.000 0.766 130 S HN 0.410 nan 8.310 nan 0.000 0.528 131 D N 0.477 120.896 120.400 0.032 0.000 2.363 131 D HA 0.039 4.680 4.640 0.001 0.000 0.220 131 D C 0.507 176.746 176.300 -0.103 0.000 0.994 131 D CA 0.659 54.623 54.000 -0.060 0.000 0.890 131 D CB -0.131 40.590 40.800 -0.132 0.000 0.906 131 D HN 0.547 nan 8.370 nan 0.000 0.530 132 Y N -0.527 119.755 120.300 -0.031 0.000 2.458 132 Y HA 0.241 4.792 4.550 0.001 0.000 0.256 132 Y C 1.928 177.806 175.900 -0.037 0.000 1.159 132 Y CA -0.052 58.031 58.100 -0.029 0.000 1.261 132 Y CB 0.412 38.854 38.460 -0.030 0.000 1.119 132 Y HN -0.087 nan 8.280 nan 0.000 0.524 133 L N -0.274 121.011 121.223 0.104 0.000 2.168 133 L HA -0.083 4.257 4.340 0.001 0.000 0.203 133 L C 1.470 178.344 176.870 0.008 0.000 1.078 133 L CA 0.611 55.472 54.840 0.034 0.000 0.780 133 L CB -0.301 41.756 42.059 -0.003 0.000 0.939 133 L HN 0.231 nan 8.230 nan 0.000 0.451 134 D N 0.729 121.128 120.400 -0.002 0.000 2.411 134 D HA -0.248 4.393 4.640 0.001 0.000 0.226 134 D C 1.276 177.571 176.300 -0.008 0.000 0.988 134 D CA 0.902 54.895 54.000 -0.012 0.000 0.938 134 D CB -0.111 40.677 40.800 -0.021 0.000 0.883 134 D HN 0.655 nan 8.370 nan 0.000 0.525 135 E N 0.175 120.378 120.200 0.005 0.000 2.562 135 E HA 0.040 4.391 4.350 0.001 0.000 0.214 135 E C 1.520 178.130 176.600 0.018 0.000 0.979 135 E CA -0.276 56.130 56.400 0.009 0.000 1.002 135 E CB 0.082 29.790 29.700 0.013 0.000 1.048 135 E HN 0.220 nan 8.360 nan 0.000 0.488 136 L N 0.900 122.131 121.223 0.013 0.000 2.638 136 L HA 0.210 4.551 4.340 0.001 0.000 0.232 136 L C 1.329 178.192 176.870 -0.012 0.000 1.099 136 L CA 0.643 55.485 54.840 0.003 0.000 0.883 136 L CB 0.118 42.175 42.059 -0.004 0.000 1.136 136 L HN 0.057 nan 8.230 nan 0.000 0.492 137 N N -0.958 117.734 118.700 -0.013 0.000 2.081 137 N HA -0.175 4.566 4.740 0.001 0.000 0.191 137 N C 1.019 176.525 175.510 -0.007 0.000 1.053 137 N CA 1.608 54.647 53.050 -0.018 0.000 0.846 137 N CB -0.868 37.610 38.487 -0.016 0.000 1.032 137 N HN 0.175 nan 8.380 nan 0.000 0.431 138 D N 0.476 120.876 120.400 -0.000 0.000 2.690 138 D HA 0.316 4.957 4.640 0.001 0.000 0.236 138 D C -0.721 175.583 176.300 0.006 0.000 1.218 138 D CA -0.252 53.752 54.000 0.006 0.000 0.829 138 D CB -0.345 40.458 40.800 0.006 0.000 1.009 138 D HN 0.447 nan 8.370 nan 0.000 0.482 139 A N -0.268 122.554 122.820 0.004 0.000 2.388 139 A HA 0.554 4.875 4.320 0.001 0.000 0.257 139 A C 1.167 178.756 177.584 0.008 0.000 1.095 139 A CA -0.198 51.843 52.037 0.006 0.000 0.791 139 A CB 0.549 19.552 19.000 0.005 0.000 1.029 139 A HN 0.325 nan 8.150 nan 0.000 0.489 140 R N 1.063 121.568 120.500 0.008 0.000 2.586 140 R HA 0.435 4.776 4.340 0.001 0.000 0.336 140 R C 0.220 176.524 176.300 0.007 0.000 1.060 140 R CA 0.496 56.602 56.100 0.010 0.000 1.079 140 R CB -0.295 30.011 30.300 0.010 0.000 1.317 140 R HN 0.724 nan 8.270 nan 0.000 0.568 141 K N -0.292 120.112 120.400 0.006 0.000 2.482 141 K HA 0.501 4.822 4.320 0.001 0.000 0.257 141 K C 0.360 176.963 176.600 0.005 0.000 0.969 141 K CA -0.984 55.306 56.287 0.005 0.000 0.842 141 K CB 1.295 33.798 32.500 0.004 0.000 1.359 141 K HN -0.148 nan 8.250 nan 0.000 0.441 142 I N 1.697 122.270 120.570 0.004 0.000 2.676 142 I HA -0.133 4.038 4.170 0.001 0.000 0.259 142 I C 1.287 177.403 176.117 -0.001 0.000 1.194 142 I CA 1.459 62.762 61.300 0.006 0.000 1.473 142 I CB -0.980 37.025 38.000 0.009 0.000 1.096 142 I HN 0.858 nan 8.210 nan 0.000 0.443 143 T N -1.919 112.634 114.554 -0.000 0.000 2.896 143 T HA -0.124 4.227 4.350 0.001 0.000 0.263 143 T C 1.693 176.391 174.700 -0.003 0.000 1.050 143 T CA 0.724 62.822 62.100 -0.003 0.000 1.140 143 T CB -0.271 68.599 68.868 0.003 0.000 0.877 143 T HN 0.338 nan 8.240 nan 0.000 0.457 144 E N 0.956 121.157 120.200 0.001 0.000 2.150 144 E HA -0.058 4.293 4.350 0.001 0.000 0.193 144 E C 2.042 178.642 176.600 0.000 0.000 0.985 144 E CA 0.671 57.073 56.400 0.004 0.000 0.814 144 E CB -0.325 29.379 29.700 0.007 0.000 0.752 144 E HN 0.568 nan 8.360 nan 0.000 0.466 145 I N 0.483 121.050 120.570 -0.005 0.000 2.226 145 I HA -0.302 3.868 4.170 0.001 0.000 0.245 145 I C 2.567 178.668 176.117 -0.025 0.000 1.100 145 I CA 0.940 62.233 61.300 -0.012 0.000 1.374 145 I CB -0.135 37.861 38.000 -0.007 0.000 1.057 145 I HN 0.280 nan 8.210 nan 0.000 0.413 146 M N 0.628 120.208 119.600 -0.034 0.000 2.134 146 M HA -0.130 4.351 4.480 0.001 0.000 0.262 146 M C 2.108 178.387 176.300 -0.035 0.000 1.076 146 M CA 1.676 56.943 55.300 -0.055 0.000 1.143 146 M CB -1.102 31.452 32.600 -0.077 0.000 1.346 146 M HN 0.367 nan 8.290 nan 0.000 0.421 147 N N 0.800 119.490 118.700 -0.016 0.000 2.334 147 N HA -0.122 4.619 4.740 0.001 0.000 0.187 147 N C 1.230 176.740 175.510 0.001 0.000 1.016 147 N CA 1.381 54.429 53.050 -0.002 0.000 0.879 147 N CB -1.148 37.344 38.487 0.009 0.000 0.965 147 N HN 0.176 nan 8.380 nan 0.000 0.438 148 V N 0.260 120.172 119.914 -0.002 0.000 2.407 148 V HA -0.094 4.027 4.120 0.001 0.000 0.245 148 V C 2.594 178.657 176.094 -0.051 0.000 1.041 148 V CA 1.403 63.705 62.300 0.004 0.000 1.040 148 V CB -0.562 31.275 31.823 0.023 0.000 0.671 148 V HN 0.295 nan 8.190 nan 0.000 0.455 149 E N 0.882 121.046 120.200 -0.059 0.000 2.033 149 E HA -0.274 4.076 4.350 0.001 0.000 0.199 149 E C 2.288 178.828 176.600 -0.099 0.000 1.011 149 E CA 1.858 58.205 56.400 -0.088 0.000 0.815 149 E CB -0.303 29.355 29.700 -0.069 0.000 0.755 149 E HN 0.499 nan 8.360 nan 0.000 0.451 150 A N 0.889 123.675 122.820 -0.057 0.000 2.076 150 A HA -0.178 4.143 4.320 0.001 0.000 0.220 150 A C 2.119 179.678 177.584 -0.042 0.000 1.160 150 A CA 1.432 53.452 52.037 -0.030 0.000 0.653 150 A CB -0.400 18.601 19.000 0.003 0.000 0.801 150 A HN 0.168 nan 8.150 nan 0.000 0.455 151 R N -1.265 119.190 120.500 -0.075 0.000 2.246 151 R HA 0.249 4.590 4.340 0.001 0.000 0.199 151 R C 1.527 177.651 176.300 -0.293 0.000 0.984 151 R CA 0.510 56.558 56.100 -0.087 0.000 1.015 151 R CB -0.135 30.167 30.300 0.003 0.000 0.930 151 R HN 0.564 nan 8.270 nan 0.000 0.475 152 I N 0.082 120.410 120.570 -0.403 0.000 2.277 152 I HA -0.174 3.997 4.170 0.001 0.000 0.243 152 I C 2.532 178.487 176.117 -0.269 0.000 1.094 152 I CA 0.869 61.865 61.300 -0.506 0.000 1.393 152 I CB -0.194 37.522 38.000 -0.472 0.000 1.078 152 I HN 0.026 nan 8.210 nan 0.000 0.417 153 R N 0.732 121.106 120.500 -0.211 0.000 2.140 153 R HA -0.289 4.051 4.340 0.001 0.000 0.250 153 R C 2.350 178.494 176.300 -0.258 0.000 1.150 153 R CA 2.241 58.188 56.100 -0.256 0.000 0.966 153 R CB -0.307 29.919 30.300 -0.123 0.000 0.869 153 R HN 0.445 nan 8.270 nan 0.000 0.445 154 Q N 0.246 120.019 119.800 -0.045 0.000 2.269 154 Q HA -0.150 4.191 4.340 0.001 0.000 0.201 154 Q C 1.432 177.511 176.000 0.131 0.000 0.946 154 Q CA 1.623 57.501 55.803 0.125 0.000 0.877 154 Q CB 0.209 29.029 28.738 0.136 0.000 0.963 154 Q HN 0.313 nan 8.270 nan 0.000 0.472 155 E N -0.358 119.877 120.200 0.058 0.000 2.358 155 E HA -0.142 4.209 4.350 0.001 0.000 0.195 155 E C 1.529 178.235 176.600 0.176 0.000 1.010 155 E CA 0.574 57.044 56.400 0.117 0.000 0.856 155 E CB -0.336 29.428 29.700 0.106 0.000 0.795 155 E HN 0.444 nan 8.360 nan 0.000 0.504 156 Y N -0.609 119.683 120.300 -0.014 0.000 2.286 156 Y HA -0.105 4.446 4.550 0.001 0.000 0.293 156 Y C 1.120 177.172 175.900 0.254 0.000 1.124 156 Y CA 1.280 59.406 58.100 0.043 0.000 1.178 156 Y CB -0.213 38.176 38.460 -0.118 0.000 1.010 156 Y HN 0.077 nan 8.280 nan 0.000 0.536 157 Y N -0.265 120.156 120.300 0.201 0.000 2.220 157 Y HA -0.019 4.532 4.550 0.001 0.000 0.291 157 Y C 2.674 178.622 175.900 0.080 0.000 1.129 157 Y CA 0.731 58.893 58.100 0.103 0.000 1.161 157 Y CB -1.292 37.221 38.460 0.087 0.000 0.997 157 Y HN 0.202 nan 8.280 nan 0.000 0.522 158 A N 0.428 123.402 122.820 0.256 0.000 1.877 158 A HA -0.182 4.139 4.320 0.001 0.000 0.216 158 A C 2.365 180.050 177.584 0.169 0.000 1.186 158 A CA 2.683 54.821 52.037 0.168 0.000 0.620 158 A CB -1.005 18.084 19.000 0.147 0.000 0.822 158 A HN 0.367 nan 8.150 nan 0.000 0.443 159 K N -1.764 118.756 120.400 0.200 0.000 2.296 159 K HA -0.074 4.247 4.320 0.001 0.000 0.200 159 K C 1.752 178.522 176.600 0.284 0.000 1.048 159 K CA 1.253 57.664 56.287 0.207 0.000 0.966 159 K CB -0.851 31.766 32.500 0.195 0.000 0.754 159 K HN 0.786 nan 8.250 nan 0.000 0.466 160 W N 2.236 123.570 121.300 0.055 0.000 2.443 160 W HA -0.012 4.649 4.660 0.001 0.000 0.296 160 W C 0.732 177.271 176.519 0.033 0.000 1.202 160 W CA 1.182 58.563 57.345 0.061 0.000 1.312 160 W CB -0.156 29.269 29.460 -0.059 0.000 1.120 160 W HN 0.435 nan 8.180 nan 0.000 0.536 161 D N 0.678 121.164 120.400 0.143 0.000 2.254 161 D HA -0.189 4.452 4.640 0.001 0.000 0.201 161 D C 0.339 176.647 176.300 0.014 0.000 0.998 161 D CA 1.402 55.377 54.000 -0.043 0.000 0.885 161 D CB -0.358 40.419 40.800 -0.039 0.000 0.915 161 D HN 0.463 nan 8.370 nan 0.000 0.460 162 E N 0.313 120.571 120.200 0.097 0.000 2.345 162 E HA 0.187 4.538 4.350 0.001 0.000 0.259 162 E C 0.807 177.456 176.600 0.081 0.000 1.117 162 E CA -0.641 55.807 56.400 0.080 0.000 0.913 162 E CB 0.656 30.412 29.700 0.093 0.000 1.057 162 E HN -0.117 nan 8.360 nan 0.000 0.432 163 N N 0.502 119.236 118.700 0.056 0.000 2.272 163 N HA -0.010 4.730 4.740 0.001 0.000 0.195 163 N C 0.375 175.895 175.510 0.018 0.000 1.048 163 N CA 0.524 53.596 53.050 0.037 0.000 0.912 163 N CB -0.102 38.404 38.487 0.033 0.000 1.096 163 N HN 0.344 nan 8.380 nan 0.000 0.471 164 L N 2.977 124.210 121.223 0.015 0.000 2.923 164 L HA 0.382 4.722 4.340 0.001 0.000 0.231 164 L C -2.260 174.612 176.870 0.005 0.000 1.300 164 L CA -0.721 54.121 54.840 0.003 0.000 1.184 164 L CB -0.577 41.485 42.059 0.004 0.000 1.511 164 L HN -0.004 nan 8.230 nan 0.000 0.448 165 P HA 0.345 nan 4.420 nan 0.000 0.216 165 P C 0.827 178.111 177.300 -0.025 0.000 1.866 165 P CA 0.096 63.207 63.100 0.019 0.000 1.054 165 P CB 0.884 32.602 31.700 0.030 0.000 1.821 166 E N 0.932 121.097 120.200 -0.058 0.000 2.110 166 E HA -0.260 4.091 4.350 0.001 0.000 0.193 166 E C 1.782 178.284 176.600 -0.163 0.000 0.988 166 E CA 1.620 57.963 56.400 -0.095 0.000 0.804 166 E CB -0.874 28.775 29.700 -0.084 0.000 0.745 166 E HN 0.565 nan 8.360 nan 0.000 0.458 167 E N -1.582 118.478 120.200 -0.234 0.000 2.110 167 E HA -0.061 4.290 4.350 0.001 0.000 0.193 167 E C 0.680 176.933 176.600 -0.578 0.000 0.988 167 E CA 0.882 57.017 56.400 -0.443 0.000 0.804 167 E CB -0.154 29.183 29.700 -0.606 0.000 0.745 167 E HN 0.639 nan 8.360 nan 0.000 0.458 168 F N 0.799 120.642 119.950 -0.178 0.000 2.837 168 F HA 0.288 4.816 4.527 0.001 0.000 0.298 168 F C 0.348 175.989 175.800 -0.264 0.000 1.161 168 F CA -0.463 57.403 58.000 -0.224 0.000 1.353 168 F CB 0.619 39.519 39.000 -0.168 0.000 0.951 168 F HN -0.294 nan 8.300 nan 0.000 0.508 169 K N 1.336 121.661 120.400 -0.124 0.000 2.172 169 K HA 0.454 4.775 4.320 0.001 0.000 0.276 169 K C -0.176 176.291 176.600 -0.221 0.000 1.013 169 K CA -0.639 55.539 56.287 -0.182 0.000 0.913 169 K CB 1.283 33.702 32.500 -0.136 0.000 1.055 169 K HN 0.122 nan 8.250 nan 0.000 0.461 170 I N 3.362 123.755 120.570 -0.296 0.000 2.496 170 I HA -0.051 4.120 4.170 0.001 0.000 0.285 170 I C 1.076 177.078 176.117 -0.192 0.000 1.080 170 I CA -0.197 60.922 61.300 -0.300 0.000 1.404 170 I CB 0.895 38.631 38.000 -0.440 0.000 1.403 170 I HN 0.424 nan 8.210 nan 0.000 0.539 171 V N 4.492 124.312 119.914 -0.156 0.000 2.695 171 V HA 0.183 4.303 4.120 0.001 0.000 0.230 171 V C 0.481 176.533 176.094 -0.071 0.000 1.110 171 V CA 0.776 63.019 62.300 -0.096 0.000 1.159 171 V CB 0.033 31.804 31.823 -0.086 0.000 0.875 171 V HN 0.601 nan 8.190 nan 0.000 0.502 172 K N 1.717 122.071 120.400 -0.077 0.000 2.323 172 K HA 0.435 4.755 4.320 0.001 0.000 0.259 172 K C -0.470 176.066 176.600 -0.106 0.000 0.947 172 K CA -0.653 55.600 56.287 -0.057 0.000 0.819 172 K CB 1.847 34.332 32.500 -0.025 0.000 1.109 172 K HN 0.307 nan 8.250 nan 0.000 0.429 173 R N 1.278 121.691 120.500 -0.146 0.000 2.538 173 R HA 0.071 4.412 4.340 0.001 0.000 0.282 173 R C -0.574 175.686 176.300 -0.066 0.000 1.009 173 R CA 0.595 56.586 56.100 -0.183 0.000 1.063 173 R CB 0.073 30.243 30.300 -0.218 0.000 0.945 173 R HN 0.712 nan 8.270 nan 0.000 0.414 174 T N 0.853 115.369 114.554 -0.063 0.000 2.928 174 T HA 0.539 4.890 4.350 0.001 0.000 0.296 174 T C 0.406 175.097 174.700 -0.014 0.000 1.000 174 T CA -0.501 61.584 62.100 -0.026 0.000 0.989 174 T CB 1.881 70.731 68.868 -0.030 0.000 1.005 174 T HN 0.729 nan 8.240 nan 0.000 0.442 175 R N 2.195 122.699 120.500 0.006 0.000 2.344 175 R HA 0.438 4.778 4.340 0.001 0.000 0.209 175 R C 1.135 177.446 176.300 0.018 0.000 0.886 175 R CA 0.606 56.715 56.100 0.016 0.000 1.040 175 R CB -0.107 30.208 30.300 0.025 0.000 1.114 175 R HN 0.928 nan 8.270 nan 0.000 0.547 176 R N 0.967 121.476 120.500 0.015 0.000 2.718 176 R HA 0.445 4.785 4.340 0.001 0.000 0.266 176 R C -2.837 173.471 176.300 0.014 0.000 1.776 176 R CA -1.014 55.096 56.100 0.017 0.000 1.567 176 R CB 1.013 31.323 30.300 0.017 0.000 1.336 176 R HN 0.266 nan 8.270 nan 0.000 0.619 177 P HA 0.692 nan 4.420 nan 0.000 0.321 177 P C -3.101 174.204 177.300 0.009 0.000 1.277 177 P CA -2.257 60.853 63.100 0.017 0.000 0.839 177 P CB 1.107 32.820 31.700 0.020 0.000 1.352 178 P HA 0.346 nan 4.420 nan 0.000 0.290 178 P C 0.125 177.415 177.300 -0.016 0.000 1.275 178 P CA -0.313 62.785 63.100 -0.003 0.000 0.841 178 P CB 1.008 32.719 31.700 0.018 0.000 1.042 179 K N 0.174 120.550 120.400 -0.041 0.000 2.425 179 K HA 0.211 4.532 4.320 0.001 0.000 0.201 179 K C 0.395 176.943 176.600 -0.087 0.000 1.128 179 K CA 0.142 56.397 56.287 -0.053 0.000 1.000 179 K CB 0.470 32.939 32.500 -0.052 0.000 0.961 179 K HN 0.390 nan 8.250 nan 0.000 0.555 180 N N 0.955 119.592 118.700 -0.105 0.000 2.448 180 N HA 0.095 4.836 4.740 0.001 0.000 0.274 180 N C 0.933 176.325 175.510 -0.198 0.000 1.239 180 N CA 0.519 53.474 53.050 -0.159 0.000 0.982 180 N CB 1.291 39.681 38.487 -0.161 0.000 1.199 180 N HN 0.206 nan 8.380 nan 0.000 0.576 181 E N 0.112 120.110 120.200 -0.336 0.000 2.307 181 E HA -0.031 4.319 4.350 0.001 0.000 0.195 181 E C 1.506 177.907 176.600 -0.331 0.000 0.975 181 E CA 0.489 56.516 56.400 -0.622 0.000 0.878 181 E CB -0.240 28.663 29.700 -1.327 0.000 0.845 181 E HN 0.507 nan 8.360 nan 0.000 0.488 182 M N 1.738 121.250 119.600 -0.148 0.000 2.099 182 M HA -0.037 4.443 4.480 0.001 0.000 0.262 182 M C 1.761 178.021 176.300 -0.067 0.000 1.067 182 M CA 1.465 56.727 55.300 -0.064 0.000 1.124 182 M CB -0.353 32.158 32.600 -0.149 0.000 1.353 182 M HN 0.312 nan 8.290 nan 0.000 0.410 183 N N 0.114 118.753 118.700 -0.101 0.000 2.104 183 N HA -0.128 4.613 4.740 0.001 0.000 0.190 183 N C 1.640 177.170 175.510 0.033 0.000 1.024 183 N CA 1.622 54.635 53.050 -0.062 0.000 0.853 183 N CB -0.242 38.194 38.487 -0.085 0.000 1.008 183 N HN 0.489 nan 8.380 nan 0.000 0.424 184 A N 1.729 124.589 122.820 0.068 0.000 1.948 184 A HA -0.149 4.172 4.320 0.001 0.000 0.220 184 A C 2.299 180.038 177.584 0.259 0.000 1.177 184 A CA 1.054 53.201 52.037 0.184 0.000 0.636 184 A CB -0.682 18.486 19.000 0.280 0.000 0.815 184 A HN 0.272 nan 8.150 nan 0.000 0.449 185 L N -0.920 120.464 121.223 0.269 0.000 2.034 185 L HA -0.091 4.250 4.340 0.001 0.000 0.203 185 L C 2.512 179.514 176.870 0.219 0.000 1.074 185 L CA 1.462 56.465 54.840 0.272 0.000 0.748 185 L CB -0.360 41.840 42.059 0.234 0.000 0.905 185 L HN 0.410 nan 8.230 nan 0.000 0.439 186 I N -0.547 120.114 120.570 0.152 0.000 2.118 186 I HA -0.378 3.793 4.170 0.001 0.000 0.241 186 I C 2.638 178.841 176.117 0.144 0.000 1.070 186 I CA 1.561 62.953 61.300 0.154 0.000 1.327 186 I CB -0.324 37.742 38.000 0.110 0.000 1.034 186 I HN 0.200 nan 8.210 nan 0.000 0.405 187 S N 0.163 115.940 115.700 0.127 0.000 2.370 187 S HA -0.216 4.255 4.470 0.001 0.000 0.226 187 S C 1.861 176.536 174.600 0.125 0.000 1.033 187 S CA 1.581 59.846 58.200 0.109 0.000 1.011 187 S CB -0.450 62.809 63.200 0.098 0.000 0.852 187 S HN 0.393 nan 8.310 nan 0.000 0.457 188 F N 1.845 121.816 119.950 0.036 0.000 2.051 188 F HA -0.043 4.485 4.527 0.001 0.000 0.296 188 F C 1.947 177.730 175.800 -0.029 0.000 1.122 188 F CA 1.220 59.225 58.000 0.008 0.000 1.201 188 F CB -0.551 38.455 39.000 0.011 0.000 0.978 188 F HN 0.078 nan 8.300 nan 0.000 0.472 189 L N 0.395 121.675 121.223 0.095 0.000 2.081 189 L HA -0.319 4.022 4.340 0.001 0.000 0.212 189 L C 2.109 178.882 176.870 -0.163 0.000 1.080 189 L CA 1.529 56.326 54.840 -0.071 0.000 0.754 189 L CB -0.763 41.365 42.059 0.115 0.000 0.893 189 L HN 0.188 nan 8.230 nan 0.000 0.433 190 N N -0.924 117.746 118.700 -0.050 0.000 2.104 190 N HA -0.169 4.572 4.740 0.001 0.000 0.190 190 N C 1.999 177.456 175.510 -0.089 0.000 1.024 190 N CA 1.535 54.566 53.050 -0.030 0.000 0.853 190 N CB -0.321 38.174 38.487 0.013 0.000 1.008 190 N HN 0.163 nan 8.380 nan 0.000 0.424 191 S N 0.517 116.116 115.700 -0.167 0.000 2.359 191 S HA -0.109 4.361 4.470 0.001 0.000 0.223 191 S C 1.875 176.315 174.600 -0.268 0.000 1.039 191 S CA 1.003 59.101 58.200 -0.170 0.000 1.042 191 S CB -0.108 62.919 63.200 -0.289 0.000 0.915 191 S HN 0.255 nan 8.310 nan 0.000 0.439 192 R N 0.922 121.107 120.500 -0.524 0.000 2.096 192 R HA -0.032 4.309 4.340 0.001 0.000 0.240 192 R C 2.251 178.299 176.300 -0.419 0.000 1.139 192 R CA 1.052 56.780 56.100 -0.621 0.000 0.952 192 R CB -1.483 28.157 30.300 -1.099 0.000 0.854 192 R HN 0.421 nan 8.270 nan 0.000 0.436 193 L N 0.015 121.060 121.223 -0.296 0.000 2.141 193 L HA -0.133 4.208 4.340 0.001 0.000 0.209 193 L C 2.159 179.067 176.870 0.064 0.000 1.094 193 L CA 1.492 56.357 54.840 0.042 0.000 0.763 193 L CB -0.560 41.584 42.059 0.141 0.000 0.908 193 L HN 0.149 nan 8.230 nan 0.000 0.437 194 Y N 0.182 120.406 120.300 -0.125 0.000 2.242 194 Y HA -0.069 4.482 4.550 0.001 0.000 0.291 194 Y C 2.304 178.098 175.900 -0.177 0.000 1.137 194 Y CA 1.226 59.245 58.100 -0.136 0.000 1.181 194 Y CB -0.658 37.716 38.460 -0.144 0.000 0.989 194 Y HN 0.213 nan 8.280 nan 0.000 0.527 195 A N -0.691 121.950 122.820 -0.299 0.000 1.898 195 A HA -0.128 4.193 4.320 0.001 0.000 0.216 195 A C 2.214 179.672 177.584 -0.209 0.000 1.181 195 A CA 2.079 53.888 52.037 -0.379 0.000 0.620 195 A CB -1.263 17.504 19.000 -0.389 0.000 0.819 195 A HN 0.478 nan 8.150 nan 0.000 0.442 196 T N 0.339 114.871 114.554 -0.036 0.000 2.788 196 T HA -0.101 4.250 4.350 0.001 0.000 0.268 196 T C 1.727 176.395 174.700 -0.053 0.000 1.044 196 T CA 1.605 63.749 62.100 0.073 0.000 1.139 196 T CB -0.381 68.622 68.868 0.224 0.000 0.867 196 T HN 0.414 nan 8.240 nan 0.000 0.454 197 I N 0.256 120.771 120.570 -0.093 0.000 2.439 197 I HA -0.034 4.136 4.170 0.001 0.000 0.251 197 I C 2.121 178.131 176.117 -0.178 0.000 1.139 197 I CA 0.965 62.193 61.300 -0.121 0.000 1.438 197 I CB -0.256 37.717 38.000 -0.045 0.000 1.085 197 I HN 0.201 nan 8.210 nan 0.000 0.427 198 I N 0.119 120.528 120.570 -0.269 0.000 2.315 198 I HA -0.260 3.911 4.170 0.001 0.000 0.248 198 I C 2.447 178.437 176.117 -0.212 0.000 1.117 198 I CA 1.355 62.427 61.300 -0.381 0.000 1.404 198 I CB -0.451 37.190 38.000 -0.600 0.000 1.071 198 I HN 0.227 nan 8.210 nan 0.000 0.419 199 T N 0.190 114.709 114.554 -0.059 0.000 2.652 199 T HA -0.175 4.176 4.350 0.001 0.000 0.267 199 T C 1.821 176.539 174.700 0.031 0.000 1.039 199 T CA 1.267 63.428 62.100 0.102 0.000 1.153 199 T CB -0.188 68.733 68.868 0.089 0.000 0.863 199 T HN 0.276 nan 8.240 nan 0.000 0.428 200 E N 0.882 121.033 120.200 -0.083 0.000 2.077 200 E HA -0.007 4.344 4.350 0.001 0.000 0.193 200 E C 2.310 178.841 176.600 -0.114 0.000 0.989 200 E CA 0.685 57.006 56.400 -0.132 0.000 0.800 200 E CB -0.497 29.087 29.700 -0.194 0.000 0.746 200 E HN 0.514 nan 8.360 nan 0.000 0.452 201 I N 0.398 120.884 120.570 -0.140 0.000 2.248 201 I HA -0.305 3.866 4.170 0.001 0.000 0.248 201 I C 2.096 178.160 176.117 -0.088 0.000 1.107 201 I CA 1.178 62.392 61.300 -0.142 0.000 1.373 201 I CB -0.328 37.539 38.000 -0.221 0.000 1.055 201 I HN 0.078 nan 8.210 nan 0.000 0.418 202 Y N 0.679 120.945 120.300 -0.057 0.000 2.497 202 Y HA -0.146 4.404 4.550 0.001 0.000 0.292 202 Y C 1.906 177.816 175.900 0.016 0.000 1.137 202 Y CA 0.810 58.839 58.100 -0.119 0.000 1.285 202 Y CB -0.938 37.371 38.460 -0.252 0.000 0.991 202 Y HN 0.230 nan 8.280 nan 0.000 0.556 203 N N -0.451 118.376 118.700 0.211 0.000 2.449 203 N HA -0.008 4.733 4.740 0.001 0.000 0.191 203 N C 0.157 175.715 175.510 0.081 0.000 1.161 203 N CA 0.576 53.710 53.050 0.140 0.000 0.863 203 N CB 0.181 38.626 38.487 -0.070 0.000 0.980 203 N HN 0.311 nan 8.380 nan 0.000 0.458 204 T N -3.677 110.939 114.554 0.104 0.000 2.754 204 T HA 0.126 4.477 4.350 0.001 0.000 0.296 204 T C -0.154 174.613 174.700 0.113 0.000 1.205 204 T CA -0.814 61.366 62.100 0.134 0.000 1.009 204 T CB 1.312 70.283 68.868 0.172 0.000 1.368 204 T HN -0.008 nan 8.240 nan 0.000 0.509 205 Q N 1.096 120.970 119.800 0.124 0.000 2.247 205 Q HA 0.274 4.614 4.340 0.001 0.000 0.205 205 Q C 0.042 176.114 176.000 0.120 0.000 0.896 205 Q CA -0.231 55.649 55.803 0.129 0.000 0.950 205 Q CB -0.592 28.230 28.738 0.139 0.000 1.054 205 Q HN 0.670 nan 8.270 nan 0.000 0.482 206 L N 2.052 123.335 121.223 0.101 0.000 2.455 206 L HA 0.194 4.535 4.340 0.001 0.000 0.272 206 L C 0.431 177.339 176.870 0.064 0.000 1.174 206 L CA -0.307 54.583 54.840 0.084 0.000 0.869 206 L CB 0.612 42.712 42.059 0.069 0.000 1.130 206 L HN 0.176 nan 8.230 nan 0.000 0.474 207 A N 6.633 129.493 122.820 0.067 0.000 2.451 207 A HA 0.303 4.624 4.320 0.001 0.000 0.266 207 A C -1.437 176.152 177.584 0.009 0.000 1.119 207 A CA -1.133 50.935 52.037 0.053 0.000 0.786 207 A CB -0.134 18.893 19.000 0.045 0.000 1.061 207 A HN 0.607 nan 8.150 nan 0.000 0.503 208 P HA -0.001 nan 4.420 nan 0.000 0.251 208 P C 0.628 177.947 177.300 0.032 0.000 1.251 208 P CA 0.973 64.057 63.100 -0.026 0.000 0.763 208 P CB 0.294 31.940 31.700 -0.090 0.000 1.067 209 T N -0.910 113.633 114.554 -0.019 0.000 3.003 209 T HA 0.213 4.564 4.350 0.001 0.000 0.261 209 T C 0.701 175.341 174.700 -0.100 0.000 1.003 209 T CA -0.001 62.058 62.100 -0.068 0.000 0.917 209 T CB 0.271 69.075 68.868 -0.105 0.000 1.084 209 T HN -0.033 nan 8.240 nan 0.000 0.522 210 I N 3.325 123.833 120.570 -0.103 0.000 2.330 210 I HA 0.473 4.643 4.170 0.001 0.000 0.289 210 I C 0.349 176.321 176.117 -0.242 0.000 1.001 210 I CA -0.358 60.829 61.300 -0.188 0.000 1.193 210 I CB 0.890 38.806 38.000 -0.140 0.000 1.345 210 I HN 0.144 nan 8.210 nan 0.000 0.461 211 S N 5.020 120.518 115.700 -0.336 0.000 2.806 211 S HA 0.644 5.115 4.470 0.001 0.000 0.306 211 S C -0.222 174.037 174.600 -0.569 0.000 1.167 211 S CA -0.487 57.490 58.200 -0.372 0.000 0.847 211 S CB 1.940 65.091 63.200 -0.083 0.000 1.216 211 S HN 0.460 nan 8.310 nan 0.000 0.532 212 Y N -1.095 119.340 120.300 0.226 0.000 2.512 212 Y HA 0.401 4.952 4.550 0.001 0.000 0.268 212 Y C 1.666 177.678 175.900 0.187 0.000 1.102 212 Y CA -0.333 57.925 58.100 0.263 0.000 1.261 212 Y CB -0.009 38.641 38.460 0.315 0.000 1.250 212 Y HN 0.500 nan 8.280 nan 0.000 0.506 213 L N -0.230 121.154 121.223 0.269 0.000 2.116 213 L HA 0.205 4.546 4.340 0.001 0.000 0.200 213 L C 0.507 177.340 176.870 -0.061 0.000 1.084 213 L CA 1.383 56.273 54.840 0.083 0.000 0.766 213 L CB -0.683 41.384 42.059 0.014 0.000 0.930 213 L HN 0.064 nan 8.230 nan 0.000 0.453 214 H N -0.077 119.010 119.070 0.029 0.000 2.581 214 H HA 0.364 4.921 4.556 0.001 0.000 0.369 214 H C -0.205 175.141 175.328 0.030 0.000 1.351 214 H CA -0.520 55.537 56.048 0.014 0.000 1.434 214 H CB 0.199 29.949 29.762 -0.019 0.000 1.558 214 H HN 0.092 nan 8.280 nan 0.000 0.608 215 E N 1.478 121.771 120.200 0.156 0.000 2.197 215 E HA 0.138 4.489 4.350 0.001 0.000 0.281 215 E C -1.707 174.913 176.600 0.034 0.000 0.995 215 E CA -2.204 54.255 56.400 0.098 0.000 0.808 215 E CB 1.075 30.824 29.700 0.083 0.000 1.093 215 E HN 0.438 nan 8.360 nan 0.000 0.394 216 P HA -0.168 nan 4.420 nan 0.000 0.208 216 P C 0.422 177.679 177.300 -0.072 0.000 1.180 216 P CA 1.501 64.540 63.100 -0.102 0.000 0.935 216 P CB 0.049 31.619 31.700 -0.218 0.000 0.785 217 S N 0.136 115.794 115.700 -0.070 0.000 2.494 217 S HA 0.098 4.568 4.470 0.001 0.000 0.312 217 S C 0.609 175.194 174.600 -0.023 0.000 1.121 217 S CA -0.243 57.925 58.200 -0.054 0.000 1.068 217 S CB -0.817 62.350 63.200 -0.053 0.000 1.141 217 S HN 0.326 nan 8.310 nan 0.000 0.527 218 E N 1.462 121.649 120.200 -0.022 0.000 2.676 218 E HA 0.216 4.567 4.350 0.001 0.000 0.225 218 E C 0.673 177.270 176.600 -0.005 0.000 0.944 218 E CA -0.455 55.944 56.400 -0.002 0.000 1.156 218 E CB 0.231 29.939 29.700 0.013 0.000 1.117 218 E HN 0.598 nan 8.360 nan 0.000 0.523 219 R N 1.780 122.267 120.500 -0.022 0.000 2.782 219 R HA 0.390 4.731 4.340 0.001 0.000 0.293 219 R C -0.109 176.131 176.300 -0.100 0.000 1.333 219 R CA -0.506 55.564 56.100 -0.051 0.000 1.479 219 R CB -0.282 29.988 30.300 -0.051 0.000 1.306 219 R HN -0.007 nan 8.270 nan 0.000 0.654 220 R N -0.694 119.749 120.500 -0.095 0.000 3.412 220 R HA 0.538 4.879 4.340 0.001 0.000 0.216 220 R C -0.382 175.790 176.300 -0.214 0.000 1.677 220 R CA -0.848 55.119 56.100 -0.221 0.000 0.931 220 R CB 0.397 30.697 30.300 -0.000 0.000 2.019 220 R HN 0.326 nan 8.270 nan 0.000 0.537 221 F N 1.999 121.994 119.950 0.076 0.000 2.685 221 F HA 0.051 4.579 4.527 0.001 0.000 0.349 221 F C 1.400 177.239 175.800 0.065 0.000 1.294 221 F CA -0.270 57.760 58.000 0.050 0.000 1.201 221 F CB -0.333 38.672 39.000 0.009 0.000 1.615 221 F HN 0.269 nan 8.300 nan 0.000 0.674 222 S N 0.804 116.561 115.700 0.095 0.000 2.447 222 S HA -0.177 4.293 4.470 0.001 0.000 0.233 222 S C 1.883 176.469 174.600 -0.023 0.000 1.006 222 S CA 0.497 58.704 58.200 0.011 0.000 0.957 222 S CB -0.129 63.065 63.200 -0.010 0.000 0.773 222 S HN 0.596 nan 8.310 nan 0.000 0.507 223 L N 1.502 122.726 121.223 0.003 0.000 2.240 223 L HA 0.150 4.491 4.340 0.001 0.000 0.211 223 L C 2.366 179.210 176.870 -0.043 0.000 1.106 223 L CA 1.006 55.822 54.840 -0.040 0.000 0.793 223 L CB -0.841 41.207 42.059 -0.017 0.000 0.927 223 L HN 0.214 nan 8.230 nan 0.000 0.446 224 S N -0.503 115.222 115.700 0.041 0.000 2.359 224 S HA -0.229 4.242 4.470 0.001 0.000 0.223 224 S C 1.992 176.615 174.600 0.038 0.000 1.039 224 S CA 1.966 60.222 58.200 0.093 0.000 1.042 224 S CB -0.420 62.936 63.200 0.260 0.000 0.915 224 S HN 0.508 nan 8.310 nan 0.000 0.439 225 L N 0.781 121.948 121.223 -0.093 0.000 2.081 225 L HA -0.195 4.146 4.340 0.001 0.000 0.212 225 L C 2.158 178.858 176.870 -0.283 0.000 1.080 225 L CA 1.590 56.188 54.840 -0.404 0.000 0.754 225 L CB -0.751 40.707 42.059 -1.001 0.000 0.893 225 L HN 0.297 nan 8.230 nan 0.000 0.433 226 D N 0.079 120.351 120.400 -0.214 0.000 2.084 226 D HA -0.136 4.504 4.640 0.001 0.000 0.196 226 D C 2.238 178.251 176.300 -0.478 0.000 0.985 226 D CA 1.186 54.951 54.000 -0.392 0.000 0.826 226 D CB -0.165 40.215 40.800 -0.700 0.000 0.978 226 D HN 0.178 nan 8.370 nan 0.000 0.456 227 L N 0.647 121.700 121.223 -0.283 0.000 2.465 227 L HA -0.033 4.308 4.340 0.001 0.000 0.224 227 L C 2.032 179.010 176.870 0.179 0.000 1.145 227 L CA 0.525 55.365 54.840 0.000 0.000 0.834 227 L CB -0.263 41.894 42.059 0.163 0.000 0.944 227 L HN 0.043 nan 8.230 nan 0.000 0.451 228 S N -1.315 114.447 115.700 0.104 0.000 2.481 228 S HA -0.074 4.397 4.470 0.001 0.000 0.231 228 S C 1.610 176.269 174.600 0.099 0.000 0.996 228 S CA 0.401 58.694 58.200 0.154 0.000 0.942 228 S CB -0.171 63.093 63.200 0.107 0.000 0.768 228 S HN 0.415 nan 8.310 nan 0.000 0.520 229 E N 1.347 121.572 120.200 0.042 0.000 2.107 229 E HA 0.011 4.361 4.350 0.001 0.000 0.191 229 E C 1.825 178.399 176.600 -0.044 0.000 0.982 229 E CA 0.638 57.051 56.400 0.021 0.000 0.809 229 E CB -0.414 29.312 29.700 0.043 0.000 0.756 229 E HN 0.500 nan 8.360 nan 0.000 0.459 230 I N 0.317 120.825 120.570 -0.103 0.000 2.202 230 I HA -0.223 3.948 4.170 0.001 0.000 0.242 230 I C 1.896 177.789 176.117 -0.374 0.000 1.091 230 I CA 1.241 62.337 61.300 -0.339 0.000 1.368 230 I CB -0.308 37.291 38.000 -0.668 0.000 1.058 230 I HN -0.035 nan 8.210 nan 0.000 0.410 231 F N 0.185 120.166 119.950 0.051 0.000 2.754 231 F HA 0.096 4.623 4.527 0.001 0.000 0.297 231 F C 2.106 177.951 175.800 0.076 0.000 1.122 231 F CA 0.222 58.255 58.000 0.056 0.000 1.400 231 F CB -0.689 38.351 39.000 0.067 0.000 1.117 231 F HN -0.109 nan 8.300 nan 0.000 0.587 232 K N 1.027 121.550 120.400 0.204 0.000 1.978 232 K HA -0.159 4.162 4.320 0.001 0.000 0.214 232 K C -0.451 176.257 176.600 0.179 0.000 1.049 232 K CA 1.943 58.344 56.287 0.191 0.000 0.939 232 K CB -1.556 31.041 32.500 0.162 0.000 0.721 232 K HN 0.144 nan 8.250 nan 0.000 0.441 233 P HA -0.175 nan 4.420 nan 0.000 0.216 233 P C 1.376 178.703 177.300 0.045 0.000 1.150 233 P CA 1.513 64.633 63.100 0.034 0.000 0.837 233 P CB -0.136 31.465 31.700 -0.166 0.000 0.786 234 I N -1.353 119.248 120.570 0.052 0.000 2.142 234 I HA -0.205 3.966 4.170 0.001 0.000 0.240 234 I C 2.522 178.733 176.117 0.156 0.000 1.078 234 I CA 1.629 62.972 61.300 0.073 0.000 1.343 234 I CB -0.497 37.596 38.000 0.155 0.000 1.046 234 I HN -0.122 nan 8.210 nan 0.000 0.405 235 I N 0.142 120.838 120.570 0.209 0.000 3.098 235 I HA 0.019 4.189 4.170 0.001 0.000 0.241 235 I C 2.702 178.961 176.117 0.237 0.000 1.081 235 I CA 0.855 62.278 61.300 0.204 0.000 1.487 235 I CB -0.525 37.601 38.000 0.211 0.000 1.366 235 I HN 0.015 nan 8.210 nan 0.000 0.463 236 A N 0.757 123.746 122.820 0.282 0.000 1.908 236 A HA -0.263 4.058 4.320 0.001 0.000 0.218 236 A C 1.853 179.619 177.584 0.304 0.000 1.181 236 A CA 2.478 54.694 52.037 0.298 0.000 0.627 236 A CB -0.823 18.333 19.000 0.261 0.000 0.818 236 A HN 0.412 nan 8.150 nan 0.000 0.445 237 D N -0.682 119.909 120.400 0.319 0.000 2.097 237 D HA -0.115 4.526 4.640 0.001 0.000 0.195 237 D C 2.202 178.672 176.300 0.283 0.000 0.989 237 D CA 1.357 55.577 54.000 0.367 0.000 0.827 237 D CB -0.305 40.666 40.800 0.286 0.000 0.966 237 D HN 0.449 nan 8.370 nan 0.000 0.456 238 R N 0.077 120.724 120.500 0.246 0.000 2.120 238 R HA -0.036 4.305 4.340 0.001 0.000 0.234 238 R C 2.251 178.656 176.300 0.175 0.000 1.123 238 R CA 0.462 56.696 56.100 0.224 0.000 0.975 238 R CB -0.220 30.208 30.300 0.213 0.000 0.866 238 R HN 0.103 nan 8.270 nan 0.000 0.446 239 V N 0.845 120.871 119.914 0.188 0.000 2.358 239 V HA -0.216 3.905 4.120 0.001 0.000 0.246 239 V C 2.415 178.602 176.094 0.156 0.000 1.047 239 V CA 1.902 64.300 62.300 0.163 0.000 1.035 239 V CB -0.692 31.255 31.823 0.207 0.000 0.658 239 V HN 0.391 nan 8.190 nan 0.000 0.452 240 A N 0.627 123.577 122.820 0.217 0.000 1.865 240 A HA -0.307 4.014 4.320 0.001 0.000 0.217 240 A C 2.108 179.790 177.584 0.164 0.000 1.191 240 A CA 2.455 54.617 52.037 0.209 0.000 0.623 240 A CB -0.903 18.296 19.000 0.332 0.000 0.826 240 A HN 0.573 nan 8.150 nan 0.000 0.444 241 N N -0.349 118.491 118.700 0.233 0.000 2.069 241 N HA -0.195 4.546 4.740 0.001 0.000 0.191 241 N C 1.876 177.368 175.510 -0.029 0.000 1.031 241 N CA 1.958 55.060 53.050 0.087 0.000 0.852 241 N CB -0.357 37.997 38.487 -0.222 0.000 1.018 241 N HN 0.523 nan 8.380 nan 0.000 0.423 242 R N -0.348 120.151 120.500 -0.001 0.000 2.189 242 R HA 0.097 4.438 4.340 0.001 0.000 0.218 242 R C 2.006 178.297 176.300 -0.015 0.000 1.074 242 R CA 0.475 56.569 56.100 -0.010 0.000 0.991 242 R CB -0.063 30.250 30.300 0.021 0.000 0.883 242 R HN 0.274 nan 8.270 nan 0.000 0.457 243 L N -0.441 120.772 121.223 -0.016 0.000 2.095 243 L HA -0.084 4.257 4.340 0.001 0.000 0.204 243 L C 2.311 179.127 176.870 -0.091 0.000 1.080 243 L CA 0.655 55.472 54.840 -0.039 0.000 0.759 243 L CB -0.171 41.869 42.059 -0.032 0.000 0.914 243 L HN 0.108 nan 8.230 nan 0.000 0.439 244 V N -0.433 119.391 119.914 -0.149 0.000 2.346 244 V HA -0.146 3.975 4.120 0.001 0.000 0.244 244 V C 2.202 178.228 176.094 -0.114 0.000 1.037 244 V CA 1.370 63.507 62.300 -0.272 0.000 1.029 244 V CB -0.186 31.390 31.823 -0.413 0.000 0.663 244 V HN 0.319 nan 8.190 nan 0.000 0.454 245 K N 0.387 120.746 120.400 -0.068 0.000 2.555 245 K HA 0.059 4.379 4.320 0.001 0.000 0.193 245 K C 1.264 177.858 176.600 -0.009 0.000 1.032 245 K CA 0.660 56.930 56.287 -0.028 0.000 1.004 245 K CB -0.095 32.376 32.500 -0.047 0.000 0.804 245 K HN 0.480 nan 8.250 nan 0.000 0.496 246 K N -0.728 119.666 120.400 -0.011 0.000 2.501 246 K HA 0.115 4.436 4.320 0.001 0.000 0.204 246 K C 0.237 176.847 176.600 0.016 0.000 1.067 246 K CA 0.298 56.588 56.287 0.005 0.000 1.060 246 K CB 1.320 33.821 32.500 0.002 0.000 0.873 246 K HN 0.166 nan 8.250 nan 0.000 0.540 247 G N 1.982 110.796 108.800 0.022 0.000 2.176 247 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 247 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 247 G C 0.612 175.551 174.900 0.065 0.000 1.024 247 G CA 0.708 45.842 45.100 0.056 0.000 0.755 247 G HN 0.309 nan 8.290 nan 0.000 0.507 248 S N -1.109 114.611 115.700 0.033 0.000 2.470 248 S HA 0.347 4.818 4.470 0.001 0.000 0.225 248 S C 0.864 175.507 174.600 0.072 0.000 1.006 248 S CA 0.439 58.656 58.200 0.029 0.000 0.934 248 S CB 0.530 63.716 63.200 -0.023 0.000 0.778 248 S HN 0.503 nan 8.310 nan 0.000 0.517 249 L N 1.618 122.901 121.223 0.100 0.000 2.356 249 L HA 0.547 4.888 4.340 0.001 0.000 0.277 249 L C -0.315 176.798 176.870 0.405 0.000 0.996 249 L CA -0.363 54.646 54.840 0.281 0.000 0.822 249 L CB 1.977 44.061 42.059 0.042 0.000 1.256 249 L HN -0.001 nan 8.230 nan 0.000 0.413 250 K N 1.503 122.185 120.400 0.469 0.000 2.395 250 K HA 0.504 4.825 4.320 0.001 0.000 0.245 250 K C 0.843 177.646 176.600 0.339 0.000 1.017 250 K CA -0.127 56.361 56.287 0.335 0.000 0.852 250 K CB 2.046 34.568 32.500 0.037 0.000 1.311 250 K HN 0.407 nan 8.250 nan 0.000 0.452 251 K N 1.371 121.892 120.400 0.201 0.000 2.293 251 K HA -0.208 4.113 4.320 0.001 0.000 0.204 251 K C 1.409 178.105 176.600 0.159 0.000 1.045 251 K CA 2.440 58.815 56.287 0.147 0.000 0.933 251 K CB -1.005 31.477 32.500 -0.031 0.000 0.736 251 K HN 0.770 nan 8.250 nan 0.000 0.463 252 E N -1.110 119.071 120.200 -0.031 0.000 2.371 252 E HA -0.109 4.241 4.350 0.001 0.000 0.194 252 E C 1.188 177.698 176.600 -0.149 0.000 1.012 252 E CA 0.771 57.093 56.400 -0.129 0.000 0.860 252 E CB -0.251 29.302 29.700 -0.245 0.000 0.811 252 E HN 0.888 nan 8.360 nan 0.000 0.502 253 H N -0.783 118.292 119.070 0.008 0.000 2.539 253 H HA 0.226 4.783 4.556 0.001 0.000 0.267 253 H C -0.590 174.495 175.328 -0.405 0.000 0.982 253 H CA -0.243 55.661 56.048 -0.238 0.000 1.146 253 H CB 0.091 29.610 29.762 -0.406 0.000 1.382 253 H HN 0.042 nan 8.280 nan 0.000 0.577 254 F N 0.016 120.014 119.950 0.080 0.000 2.603 254 F HA 0.559 5.087 4.527 0.001 0.000 0.317 254 F C -0.086 175.718 175.800 0.007 0.000 1.066 254 F CA -1.164 56.863 58.000 0.044 0.000 0.941 254 F CB 1.734 40.770 39.000 0.061 0.000 1.291 254 F HN -0.185 nan 8.300 nan 0.000 0.472 255 R N 0.908 121.541 120.500 0.222 0.000 2.626 255 R HA 0.254 4.594 4.340 0.001 0.000 0.274 255 R C -1.398 174.947 176.300 0.075 0.000 1.031 255 R CA -0.916 55.247 56.100 0.106 0.000 0.898 255 R CB 2.505 32.842 30.300 0.060 0.000 1.222 255 R HN 0.754 nan 8.270 nan 0.000 0.455 256 E N 2.545 122.768 120.200 0.039 0.000 2.289 256 E HA 0.056 4.406 4.350 0.001 0.000 0.278 256 E C -0.683 175.928 176.600 0.018 0.000 1.032 256 E CA -0.242 56.169 56.400 0.019 0.000 0.854 256 E CB 0.865 30.564 29.700 -0.001 0.000 1.046 256 E HN 0.540 nan 8.360 nan 0.000 0.409 257 D N 3.867 124.278 120.400 0.018 0.000 2.654 257 D HA 0.023 4.664 4.640 0.001 0.000 0.255 257 D C 1.215 177.520 176.300 0.010 0.000 1.101 257 D CA -0.548 53.462 54.000 0.015 0.000 1.116 257 D CB 0.545 41.357 40.800 0.021 0.000 1.348 257 D HN 0.300 nan 8.370 nan 0.000 0.609 258 L N 0.668 121.896 121.223 0.009 0.000 2.010 258 L HA -0.220 4.120 4.340 0.001 0.000 0.219 258 L C 2.003 178.876 176.870 0.005 0.000 1.077 258 L CA 2.050 56.894 54.840 0.006 0.000 0.773 258 L CB -2.215 39.849 42.059 0.007 0.000 0.892 258 L HN 0.643 nan 8.230 nan 0.000 0.436 259 N N -1.858 116.847 118.700 0.008 0.000 2.513 259 N HA 0.076 4.816 4.740 0.001 0.000 0.196 259 N C 1.149 176.663 175.510 0.006 0.000 1.041 259 N CA 0.587 53.641 53.050 0.007 0.000 0.916 259 N CB 0.441 38.934 38.487 0.010 0.000 1.172 259 N HN 0.309 nan 8.380 nan 0.000 0.444 260 G N 0.081 108.889 108.800 0.013 0.000 3.099 260 G HA2 0.518 4.479 3.960 0.001 0.000 0.151 260 G HA3 0.518 4.479 3.960 0.001 0.000 0.151 260 G C -1.192 173.719 174.900 0.018 0.000 1.265 260 G CA -0.243 44.865 45.100 0.014 0.000 0.981 260 G HN 0.039 nan 8.290 nan 0.000 0.601 261 V N 0.242 120.175 119.914 0.032 0.000 2.656 261 V HA 0.653 4.774 4.120 0.001 0.000 0.307 261 V C -1.043 175.115 176.094 0.107 0.000 1.051 261 V CA -0.472 61.862 62.300 0.058 0.000 0.893 261 V CB 1.349 33.182 31.823 0.016 0.000 0.999 261 V HN 0.688 nan 8.190 nan 0.000 0.426 262 L N 2.957 124.267 121.223 0.144 0.000 2.472 262 L HA 0.673 5.014 4.340 0.001 0.000 0.260 262 L C -0.630 176.301 176.870 0.101 0.000 0.963 262 L CA -0.759 54.154 54.840 0.122 0.000 0.829 262 L CB 1.277 43.371 42.059 0.058 0.000 1.348 262 L HN 0.375 nan 8.230 nan 0.000 0.408 263 L N 2.103 123.311 121.223 -0.026 0.000 2.540 263 L HA 0.253 4.593 4.340 0.001 0.000 0.276 263 L C 1.317 178.065 176.870 -0.203 0.000 1.212 263 L CA 0.366 55.047 54.840 -0.265 0.000 0.893 263 L CB 0.544 42.295 42.059 -0.512 0.000 1.138 263 L HN 1.010 nan 8.230 nan 0.000 0.491 264 T N -0.994 113.444 114.554 -0.194 0.000 2.640 264 T HA -0.031 4.320 4.350 0.001 0.000 0.316 264 T C 1.016 175.618 174.700 -0.164 0.000 1.036 264 T CA -0.440 61.585 62.100 -0.125 0.000 1.009 264 T CB 0.737 69.561 68.868 -0.074 0.000 1.017 264 T HN 0.594 nan 8.240 nan 0.000 0.530 265 E N -0.020 120.117 120.200 -0.105 0.000 2.046 265 E HA -0.095 4.256 4.350 0.001 0.000 0.190 265 E C 2.112 178.641 176.600 -0.118 0.000 0.982 265 E CA 1.272 57.612 56.400 -0.100 0.000 0.800 265 E CB -0.508 29.161 29.700 -0.052 0.000 0.756 265 E HN 0.876 nan 8.360 nan 0.000 0.449 266 E N -0.451 119.692 120.200 -0.095 0.000 2.049 266 E HA -0.185 4.166 4.350 0.001 0.000 0.198 266 E C 1.959 178.422 176.600 -0.228 0.000 1.007 266 E CA 1.375 57.710 56.400 -0.108 0.000 0.809 266 E CB -0.338 29.346 29.700 -0.027 0.000 0.749 266 E HN 0.305 nan 8.360 nan 0.000 0.450 267 G N 0.839 109.455 108.800 -0.306 0.000 2.421 267 G HA2 -0.318 3.642 3.960 0.001 0.000 0.216 267 G HA3 -0.318 3.642 3.960 0.001 0.000 0.216 267 G C 1.505 176.153 174.900 -0.420 0.000 1.171 267 G CA 1.098 45.913 45.100 -0.476 0.000 0.775 267 G HN 0.218 nan 8.290 nan 0.000 0.543 268 M N 0.501 119.836 119.600 -0.442 0.000 2.190 268 M HA -0.198 4.283 4.480 0.001 0.000 0.252 268 M C 2.473 178.655 176.300 -0.197 0.000 1.076 268 M CA 1.866 56.874 55.300 -0.486 0.000 1.079 268 M CB -0.057 32.353 32.600 -0.316 0.000 1.303 268 M HN 0.085 nan 8.290 nan 0.000 0.412 269 K N -0.538 119.781 120.400 -0.134 0.000 2.044 269 K HA 0.025 4.346 4.320 0.001 0.000 0.204 269 K C 2.083 178.644 176.600 -0.065 0.000 1.049 269 K CA 1.492 57.748 56.287 -0.053 0.000 0.945 269 K CB -0.646 31.822 32.500 -0.053 0.000 0.724 269 K HN 0.452 nan 8.250 nan 0.000 0.440 270 I N 1.285 121.764 120.570 -0.152 0.000 2.194 270 I HA -0.305 3.865 4.170 0.001 0.000 0.246 270 I C 2.345 178.416 176.117 -0.076 0.000 1.093 270 I CA 1.225 62.432 61.300 -0.154 0.000 1.355 270 I CB -0.378 37.438 38.000 -0.307 0.000 1.046 270 I HN -0.137 nan 8.210 nan 0.000 0.413 271 V N 0.329 120.202 119.914 -0.069 0.000 2.270 271 V HA -0.256 3.865 4.120 0.001 0.000 0.245 271 V C 2.477 178.683 176.094 0.187 0.000 1.043 271 V CA 2.481 64.816 62.300 0.058 0.000 1.014 271 V CB -0.991 30.876 31.823 0.072 0.000 0.645 271 V HN 0.471 nan 8.190 nan 0.000 0.447 272 T N -0.433 114.261 114.554 0.234 0.000 2.708 272 T HA -0.216 4.134 4.350 0.001 0.000 0.266 272 T C 1.997 176.825 174.700 0.213 0.000 1.037 272 T CA 1.498 63.770 62.100 0.286 0.000 1.146 272 T CB -0.288 68.753 68.868 0.288 0.000 0.865 272 T HN 0.244 nan 8.240 nan 0.000 0.435 273 K N 1.928 122.397 120.400 0.116 0.000 2.034 273 K HA -0.037 4.284 4.320 0.001 0.000 0.214 273 K C 2.439 179.073 176.600 0.057 0.000 1.051 273 K CA 1.696 58.019 56.287 0.061 0.000 0.931 273 K CB -1.108 31.406 32.500 0.022 0.000 0.715 273 K HN 0.386 nan 8.250 nan 0.000 0.446 274 A N -0.614 122.249 122.820 0.071 0.000 2.019 274 A HA -0.184 4.137 4.320 0.001 0.000 0.219 274 A C 2.172 179.809 177.584 0.088 0.000 1.164 274 A CA 1.487 53.560 52.037 0.060 0.000 0.644 274 A CB -0.711 18.324 19.000 0.058 0.000 0.805 274 A HN 0.457 nan 8.150 nan 0.000 0.449 275 Y N 1.231 121.552 120.300 0.035 0.000 2.220 275 Y HA -0.160 4.390 4.550 0.001 0.000 0.291 275 Y C 1.900 177.795 175.900 -0.009 0.000 1.129 275 Y CA 2.183 60.305 58.100 0.036 0.000 1.161 275 Y CB -0.366 38.138 38.460 0.072 0.000 0.997 275 Y HN 0.399 nan 8.280 nan 0.000 0.522 276 N N 0.093 118.725 118.700 -0.114 0.000 2.300 276 N HA -0.092 4.649 4.740 0.001 0.000 0.179 276 N C 1.487 176.872 175.510 -0.207 0.000 1.016 276 N CA 1.195 54.097 53.050 -0.246 0.000 0.876 276 N CB -0.138 38.251 38.487 -0.163 0.000 0.979 276 N HN 0.448 nan 8.380 nan 0.000 0.432 277 E N 0.696 120.823 120.200 -0.122 0.000 2.160 277 E HA -0.182 4.169 4.350 0.001 0.000 0.195 277 E C 1.261 177.781 176.600 -0.135 0.000 0.991 277 E CA 0.751 57.088 56.400 -0.105 0.000 0.810 277 E CB 0.016 29.682 29.700 -0.056 0.000 0.742 277 E HN 0.414 nan 8.360 nan 0.000 0.466 278 E N 0.530 120.626 120.200 -0.173 0.000 2.112 278 E HA -0.070 4.281 4.350 0.001 0.000 0.190 278 E C 2.220 178.681 176.600 -0.231 0.000 0.979 278 E CA 0.404 56.701 56.400 -0.173 0.000 0.814 278 E CB 0.078 29.692 29.700 -0.145 0.000 0.762 278 E HN 0.303 nan 8.360 nan 0.000 0.460 279 L N 0.892 121.909 121.223 -0.344 0.000 2.201 279 L HA -0.174 4.167 4.340 0.001 0.000 0.212 279 L C 2.335 179.057 176.870 -0.247 0.000 1.105 279 L CA 1.013 55.651 54.840 -0.336 0.000 0.775 279 L CB -0.327 41.466 42.059 -0.444 0.000 0.913 279 L HN 0.117 nan 8.230 nan 0.000 0.440 280 Q N -0.203 119.466 119.800 -0.217 0.000 2.408 280 Q HA 0.028 4.369 4.340 0.001 0.000 0.205 280 Q C 0.715 176.627 176.000 -0.147 0.000 0.919 280 Q CA -0.016 55.684 55.803 -0.172 0.000 0.932 280 Q CB 0.053 28.699 28.738 -0.154 0.000 1.058 280 Q HN 0.241 nan 8.270 nan 0.000 0.517 281 K N 2.899 123.209 120.400 -0.150 0.000 2.472 281 K HA 0.019 4.340 4.320 0.001 0.000 0.280 281 K C -0.040 176.456 176.600 -0.173 0.000 1.028 281 K CA 0.205 56.407 56.287 -0.141 0.000 1.045 281 K CB 0.584 33.006 32.500 -0.130 0.000 0.902 281 K HN 0.254 nan 8.250 nan 0.000 0.478 282 S N 2.229 117.835 115.700 -0.158 0.000 2.690 282 S HA 0.438 4.908 4.470 0.001 0.000 0.285 282 S C 0.460 174.917 174.600 -0.239 0.000 1.135 282 S CA -0.625 57.464 58.200 -0.185 0.000 1.020 282 S CB 0.968 64.099 63.200 -0.116 0.000 1.159 282 S HN 0.445 nan 8.310 nan 0.000 0.534 293 T N 3.403 117.905 114.554 -0.086 0.000 2.874 293 T HA 0.469 4.819 4.350 0.001 0.000 0.281 293 T C 1.266 175.882 174.700 -0.140 0.000 0.994 293 T CA -0.647 61.374 62.100 -0.133 0.000 1.015 293 T CB 1.369 70.156 68.868 -0.135 0.000 1.028 293 T HN 0.574 nan 8.240 nan 0.000 0.523 294 R N 0.532 120.930 120.500 -0.170 0.000 2.120 294 R HA -0.120 4.221 4.340 0.001 0.000 0.234 294 R C 2.307 178.497 176.300 -0.184 0.000 1.123 294 R CA 1.442 57.454 56.100 -0.147 0.000 0.975 294 R CB -0.668 29.547 30.300 -0.142 0.000 0.866 294 R HN 0.850 nan 8.270 nan 0.000 0.446 295 Q N 0.779 120.454 119.800 -0.208 0.000 2.123 295 Q HA -0.094 4.247 4.340 0.001 0.000 0.199 295 Q C 2.158 178.023 176.000 -0.225 0.000 0.966 295 Q CA 1.122 56.781 55.803 -0.240 0.000 0.845 295 Q CB 0.071 28.666 28.738 -0.238 0.000 0.907 295 Q HN 0.169 nan 8.270 nan 0.000 0.439 296 R N -0.140 120.260 120.500 -0.167 0.000 2.148 296 R HA -0.041 4.299 4.340 0.001 0.000 0.227 296 R C 2.138 178.388 176.300 -0.084 0.000 1.103 296 R CA 0.633 56.657 56.100 -0.127 0.000 0.983 296 R CB -0.051 30.203 30.300 -0.077 0.000 0.874 296 R HN 0.317 nan 8.270 nan 0.000 0.451 297 L N 0.242 121.437 121.223 -0.048 0.000 2.131 297 L HA -0.205 4.136 4.340 0.001 0.000 0.210 297 L C 2.161 179.043 176.870 0.019 0.000 1.092 297 L CA 1.195 56.079 54.840 0.073 0.000 0.759 297 L CB -0.290 41.879 42.059 0.183 0.000 0.903 297 L HN 0.260 nan 8.230 nan 0.000 0.435 298 I N -0.665 119.724 120.570 -0.302 0.000 2.163 298 I HA -0.302 3.869 4.170 0.001 0.000 0.240 298 I C 2.816 178.803 176.117 -0.217 0.000 1.081 298 I CA 1.214 62.215 61.300 -0.498 0.000 1.353 298 I CB -0.314 37.289 38.000 -0.662 0.000 1.054 298 I HN 0.178 nan 8.210 nan 0.000 0.407 299 R N 0.985 121.318 120.500 -0.277 0.000 2.105 299 R HA -0.155 4.186 4.340 0.001 0.000 0.239 299 R C 2.345 178.348 176.300 -0.495 0.000 1.135 299 R CA 1.256 57.094 56.100 -0.437 0.000 0.967 299 R CB -0.161 29.831 30.300 -0.514 0.000 0.861 299 R HN 0.335 nan 8.270 nan 0.000 0.442 300 L N 0.264 121.372 121.223 -0.192 0.000 2.013 300 L HA -0.237 4.103 4.340 0.001 0.000 0.212 300 L C 2.404 179.359 176.870 0.142 0.000 1.073 300 L CA 1.714 56.576 54.840 0.037 0.000 0.753 300 L CB -0.646 41.496 42.059 0.139 0.000 0.890 300 L HN 0.252 nan 8.230 nan 0.000 0.432 301 E N 0.137 120.468 120.200 0.218 0.000 2.085 301 E HA -0.196 4.155 4.350 0.001 0.000 0.194 301 E C 2.132 178.874 176.600 0.238 0.000 0.994 301 E CA 1.478 58.079 56.400 0.335 0.000 0.801 301 E CB -0.142 29.879 29.700 0.535 0.000 0.743 301 E HN 0.410 nan 8.360 nan 0.000 0.453 302 A N -0.103 122.769 122.820 0.087 0.000 1.859 302 A HA -0.225 4.096 4.320 0.001 0.000 0.217 302 A C 2.020 179.696 177.584 0.153 0.000 1.198 302 A CA 1.846 53.910 52.037 0.045 0.000 0.629 302 A CB -1.198 17.736 19.000 -0.110 0.000 0.830 302 A HN 0.410 nan 8.150 nan 0.000 0.446 303 Y N 0.311 120.674 120.300 0.105 0.000 2.315 303 Y HA -0.120 4.431 4.550 0.001 0.000 0.288 303 Y C 2.274 178.251 175.900 0.128 0.000 1.154 303 Y CA 1.037 59.194 58.100 0.095 0.000 1.229 303 Y CB -0.450 38.055 38.460 0.075 0.000 0.980 303 Y HN 0.334 nan 8.280 nan 0.000 0.540 304 K N -0.751 119.844 120.400 0.324 0.000 2.228 304 K HA -0.094 4.227 4.320 0.001 0.000 0.202 304 K C 1.920 178.723 176.600 0.339 0.000 1.051 304 K CA 0.694 57.179 56.287 0.331 0.000 0.960 304 K CB -0.270 32.469 32.500 0.398 0.000 0.743 304 K HN 0.217 nan 8.250 nan 0.000 0.458 305 L N 1.104 122.461 121.223 0.224 0.000 2.162 305 L HA 0.016 4.356 4.340 0.001 0.000 0.205 305 L C 1.775 178.711 176.870 0.110 0.000 1.086 305 L CA 1.222 56.099 54.840 0.062 0.000 0.778 305 L CB -0.090 41.965 42.059 -0.007 0.000 0.928 305 L HN 0.013 nan 8.230 nan 0.000 0.446 306 I N 0.341 121.001 120.570 0.150 0.000 2.142 306 I HA -0.286 3.885 4.170 0.001 0.000 0.240 306 I C 2.887 179.072 176.117 0.114 0.000 1.078 306 I CA 1.815 63.195 61.300 0.132 0.000 1.343 306 I CB -0.903 37.196 38.000 0.165 0.000 1.046 306 I HN 0.270 nan 8.210 nan 0.000 0.405 307 K N 0.172 120.655 120.400 0.137 0.000 2.074 307 K HA -0.315 4.005 4.320 0.001 0.000 0.209 307 K C 1.936 178.591 176.600 0.091 0.000 1.048 307 K CA 2.355 58.705 56.287 0.105 0.000 0.926 307 K CB -1.791 30.780 32.500 0.119 0.000 0.713 307 K HN 0.605 nan 8.250 nan 0.000 0.444 308 H N -0.307 118.799 119.070 0.059 0.000 2.321 308 H HA -0.017 4.540 4.556 0.001 0.000 0.300 308 H C 2.009 177.304 175.328 -0.055 0.000 1.087 308 H CA 1.756 57.816 56.048 0.020 0.000 1.319 308 H CB -0.000 29.785 29.762 0.038 0.000 1.379 308 H HN 0.241 nan 8.280 nan 0.000 0.501 309 L N 0.000 121.198 121.223 -0.042 0.000 2.027 309 L HA -0.089 4.252 4.340 0.001 0.000 0.206 309 L C 2.158 179.023 176.870 -0.009 0.000 1.074 309 L CA 1.066 55.809 54.840 -0.161 0.000 0.745 309 L CB -0.762 41.241 42.059 -0.094 0.000 0.898 309 L HN 0.230 nan 8.230 nan 0.000 0.433 310 V N 0.303 120.225 119.914 0.014 0.000 3.590 310 V HA 0.118 4.238 4.120 0.001 0.000 0.272 310 V C 1.666 177.759 176.094 -0.001 0.000 1.233 310 V CA 0.856 63.174 62.300 0.030 0.000 1.182 310 V CB -1.283 30.563 31.823 0.038 0.000 0.901 310 V HN 0.720 nan 8.190 nan 0.000 0.485 311 G N 0.063 108.833 108.800 -0.050 0.000 2.168 311 G HA2 -0.283 3.678 3.960 0.001 0.000 0.257 311 G HA3 -0.283 3.678 3.960 0.001 0.000 0.257 311 G C 0.674 175.532 174.900 -0.071 0.000 0.997 311 G CA 0.564 45.612 45.100 -0.086 0.000 0.708 311 G HN 0.418 nan 8.290 nan 0.000 0.520 312 V N -0.738 119.149 119.914 -0.045 0.000 2.488 312 V HA 0.317 4.438 4.120 0.001 0.000 0.246 312 V C 1.002 177.084 176.094 -0.019 0.000 1.046 312 V CA 2.309 64.596 62.300 -0.021 0.000 1.053 312 V CB 0.310 32.135 31.823 0.004 0.000 0.679 312 V HN 0.676 nan 8.190 nan 0.000 0.458 313 E N -0.994 119.195 120.200 -0.017 0.000 2.390 313 E HA 0.346 4.697 4.350 0.001 0.000 0.280 313 E C -0.980 175.669 176.600 0.081 0.000 0.992 313 E CA -0.624 55.789 56.400 0.022 0.000 0.790 313 E CB 1.634 31.366 29.700 0.054 0.000 1.248 313 E HN 0.228 nan 8.360 nan 0.000 0.447 314 E N 1.676 121.941 120.200 0.108 0.000 2.316 314 E HA 0.118 4.468 4.350 0.001 0.000 0.275 314 E C -1.262 175.525 176.600 0.312 0.000 1.029 314 E CA -0.275 56.264 56.400 0.233 0.000 0.871 314 E CB 0.449 30.224 29.700 0.123 0.000 1.022 314 E HN 0.508 nan 8.360 nan 0.000 0.418 315 Y N 3.726 124.241 120.300 0.359 0.000 2.585 315 Y HA 0.318 4.869 4.550 0.001 0.000 0.354 315 Y C -0.468 175.465 175.900 0.056 0.000 1.024 315 Y CA -0.164 57.987 58.100 0.084 0.000 1.321 315 Y CB -0.215 38.111 38.460 -0.223 0.000 1.151 315 Y HN 0.423 nan 8.280 nan 0.000 0.525 316 K N 7.795 127.889 120.400 -0.509 0.000 2.293 316 K HA 0.505 4.826 4.320 0.001 0.000 0.267 316 K C -3.062 173.037 176.600 -0.835 0.000 1.010 316 K CA -2.203 53.770 56.287 -0.523 0.000 0.875 316 K CB 0.017 32.386 32.500 -0.218 0.000 1.106 316 K HN 0.536 nan 8.250 nan 0.000 0.450 317 P HA 0.073 nan 4.420 nan 0.000 0.268 317 P C -0.062 177.075 177.300 -0.272 0.000 1.208 317 P CA -0.728 62.024 63.100 -0.579 0.000 0.777 317 P CB 0.426 31.960 31.700 -0.276 0.000 0.875 318 L N 3.223 124.365 121.223 -0.135 0.000 2.490 318 L HA 0.167 4.508 4.340 0.001 0.000 0.274 318 L C -0.745 176.068 176.870 -0.096 0.000 1.201 318 L CA 0.353 55.167 54.840 -0.043 0.000 0.869 318 L CB 0.186 42.262 42.059 0.028 0.000 1.123 318 L HN 0.071 nan 8.230 nan 0.000 0.484 319 V N 6.220 126.118 119.914 -0.027 0.000 2.447 319 V HA 0.586 4.706 4.120 0.001 0.000 0.292 319 V C 0.402 176.457 176.094 -0.065 0.000 1.021 319 V CA -0.544 61.703 62.300 -0.088 0.000 0.850 319 V CB 1.064 32.839 31.823 -0.081 0.000 1.005 319 V HN 1.131 nan 8.190 nan 0.000 0.426 320 A N 4.562 127.197 122.820 -0.308 0.000 2.561 320 A HA 0.172 4.493 4.320 0.001 0.000 0.234 320 A C 0.388 177.668 177.584 -0.508 0.000 1.055 320 A CA 0.660 52.237 52.037 -0.766 0.000 0.756 320 A CB -0.054 18.203 19.000 -1.237 0.000 0.986 320 A HN 1.335 nan 8.150 nan 0.000 0.505 321 W N 1.584 122.601 121.300 -0.472 0.000 2.846 321 W HA 0.523 5.184 4.660 0.001 0.000 0.391 321 W C -0.472 176.025 176.519 -0.037 0.000 1.011 321 W CA -0.768 56.489 57.345 -0.147 0.000 1.832 321 W CB -0.570 28.910 29.460 0.033 0.000 1.151 321 W HN 0.466 nan 8.180 nan 0.000 0.582 322 F N 0.000 119.802 119.950 -0.247 0.000 2.286 322 F HA 0.000 4.528 4.527 0.001 0.000 0.279 322 F CA 0.000 57.887 58.000 -0.188 0.000 1.383 322 F CB 0.000 38.799 39.000 -0.334 0.000 1.145 322 F HN 0.000 nan 8.300 nan 0.000 0.574