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 3mn7_1_A DATA FIRST_RESID 5 DATA SEQUENCE VAALVVDNGS GMCKAGFAGD DAPRAVFPSI VGRPXXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IVTNWDDMEK IWHHTFYNEL RVAPEEHPVL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNTPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVSHTVP IYEGYALPHA ILRLDLAGRD LTDYLMKILT ERGYSFTTTE DATA SEQUENCE EREIVRDIKE KLCYVALDFE QEMATAASSS SLEKSYELKD GQVITIGNER DATA SEQUENCE FRCPEALFQP SFLGMEACGI HETTYNSIMK CDVDIRKDLY ANTVLSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWISKQEYDE SGPSIVHRKC F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.147 176.094 0.088 0.000 1.182 5 V CA 0.000 62.328 62.300 0.047 0.000 1.235 5 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 6 A N 3.828 126.750 122.820 0.170 0.000 2.312 6 A HA 1.007 5.329 4.320 0.003 0.000 0.328 6 A C 0.271 177.975 177.584 0.201 0.000 1.158 6 A CA 0.132 52.281 52.037 0.186 0.000 0.821 6 A CB 1.512 20.643 19.000 0.220 0.000 1.170 6 A HN 2.213 nan 8.150 nan 0.000 0.490 7 A N 1.182 124.087 122.820 0.140 0.000 2.272 7 A HA 0.686 5.008 4.320 0.003 0.000 0.275 7 A C -0.209 177.393 177.584 0.029 0.000 1.096 7 A CA -0.309 51.772 52.037 0.074 0.000 0.822 7 A CB 0.110 19.235 19.000 0.207 0.000 1.088 7 A HN 0.840 nan 8.150 nan 0.000 0.495 8 L N 0.188 121.388 121.223 -0.038 0.000 2.334 8 L HA 0.562 4.904 4.340 0.003 0.000 0.276 8 L C -0.964 175.898 176.870 -0.013 0.000 1.014 8 L CA -0.886 53.885 54.840 -0.115 0.000 0.815 8 L CB 1.810 43.758 42.059 -0.185 0.000 1.268 8 L HN 0.348 nan 8.230 nan 0.000 0.428 9 V N 3.406 123.299 119.914 -0.035 0.000 2.350 9 V HA 0.346 4.468 4.120 0.003 0.000 0.285 9 V C -0.181 175.999 176.094 0.143 0.000 1.014 9 V CA -0.578 61.654 62.300 -0.115 0.000 0.831 9 V CB 1.836 33.230 31.823 -0.715 0.000 1.000 9 V HN 0.441 nan 8.190 nan 0.000 0.433 10 V N 3.719 123.719 119.914 0.143 0.000 2.334 10 V HA 0.402 4.524 4.120 0.003 0.000 0.281 10 V C -0.492 175.740 176.094 0.230 0.000 1.016 10 V CA -0.412 62.025 62.300 0.229 0.000 0.832 10 V CB 1.705 33.657 31.823 0.214 0.000 0.999 10 V HN 0.909 nan 8.190 nan 0.000 0.439 11 D N 4.256 124.816 120.400 0.267 0.000 2.454 11 D HA 0.314 4.956 4.640 0.003 0.000 0.225 11 D C -0.245 176.117 176.300 0.103 0.000 1.081 11 D CA -0.372 53.746 54.000 0.197 0.000 0.864 11 D CB 0.609 41.564 40.800 0.260 0.000 1.040 11 D HN 0.579 nan 8.370 nan 0.000 0.517 12 N N 1.956 120.706 118.700 0.083 0.000 2.434 12 N HA 0.616 5.357 4.740 0.003 0.000 0.272 12 N C 0.184 175.673 175.510 -0.035 0.000 1.040 12 N CA -0.650 52.389 53.050 -0.017 0.000 0.956 12 N CB 2.023 40.485 38.487 -0.041 0.000 1.108 12 N HN 0.362 nan 8.380 nan 0.000 0.481 13 G N -0.430 108.325 108.800 -0.076 0.000 2.735 13 G HA2 0.280 4.242 3.960 0.003 0.000 0.301 13 G HA3 0.280 4.242 3.960 0.003 0.000 0.301 13 G C 0.346 175.195 174.900 -0.084 0.000 1.279 13 G CA -0.655 44.407 45.100 -0.063 0.000 1.019 13 G HN 0.445 nan 8.290 nan 0.000 0.497 14 S N -0.793 114.862 115.700 -0.076 0.000 2.399 14 S HA -0.048 4.424 4.470 0.003 0.000 0.231 14 S C 2.084 176.639 174.600 -0.076 0.000 1.022 14 S CA 1.636 59.779 58.200 -0.095 0.000 0.983 14 S CB -0.049 63.080 63.200 -0.118 0.000 0.803 14 S HN 0.835 nan 8.310 nan 0.000 0.480 15 G N -0.458 108.299 108.800 -0.072 0.000 2.768 15 G HA2 0.341 4.302 3.960 0.003 0.000 0.201 15 G HA3 0.341 4.302 3.960 0.003 0.000 0.201 15 G C 0.221 175.090 174.900 -0.053 0.000 1.089 15 G CA -0.111 44.963 45.100 -0.044 0.000 0.787 15 G HN 0.204 nan 8.290 nan 0.000 0.547 16 M N 0.542 120.083 119.600 -0.099 0.000 2.457 16 M HA 0.453 4.935 4.480 0.003 0.000 0.300 16 M C -1.360 174.800 176.300 -0.232 0.000 1.141 16 M CA -0.799 54.408 55.300 -0.155 0.000 0.901 16 M CB 1.519 34.058 32.600 -0.102 0.000 1.687 16 M HN -0.075 nan 8.290 nan 0.000 0.449 17 C N 2.193 121.218 119.300 -0.459 0.000 2.376 17 C HA 0.689 5.150 4.460 0.003 0.000 0.335 17 C C 0.059 174.820 174.990 -0.382 0.000 1.229 17 C CA -0.792 57.923 59.018 -0.504 0.000 1.867 17 C CB 1.130 28.334 27.740 -0.894 0.000 2.319 17 C HN 0.704 nan 8.230 nan 0.000 0.515 18 K N 1.954 122.277 120.400 -0.128 0.000 2.450 18 K HA 0.744 5.066 4.320 0.003 0.000 0.257 18 K C -0.652 175.983 176.600 0.057 0.000 0.953 18 K CA 0.174 56.420 56.287 -0.068 0.000 0.844 18 K CB 1.585 34.103 32.500 0.030 0.000 1.103 18 K HN 0.819 nan 8.250 nan 0.000 0.429 19 A N 1.684 124.487 122.820 -0.028 0.000 2.435 19 A HA 0.955 5.276 4.320 0.003 0.000 0.304 19 A C -0.230 177.395 177.584 0.068 0.000 1.064 19 A CA -0.145 51.987 52.037 0.159 0.000 0.727 19 A CB 1.664 20.750 19.000 0.143 0.000 1.284 19 A HN 0.732 nan 8.150 nan 0.000 0.415 20 G N -0.348 108.642 108.800 0.318 0.000 2.435 20 G HA2 0.516 4.478 3.960 0.003 0.000 0.228 20 G HA3 0.516 4.478 3.960 0.003 0.000 0.228 20 G C -1.774 173.205 174.900 0.131 0.000 1.198 20 G CA -0.502 44.762 45.100 0.273 0.000 0.948 20 G HN 0.635 nan 8.290 nan 0.000 0.487 21 F N 1.348 121.588 119.950 0.484 0.000 2.520 21 F HA 0.713 5.242 4.527 0.003 0.000 0.322 21 F C 0.772 176.649 175.800 0.128 0.000 1.103 21 F CA -0.416 57.712 58.000 0.212 0.000 0.926 21 F CB 2.326 41.395 39.000 0.115 0.000 1.154 21 F HN 0.637 nan 8.300 nan 0.000 0.453 22 A N 1.979 124.885 122.820 0.144 0.000 2.484 22 A HA 0.488 4.810 4.320 0.003 0.000 0.268 22 A C 1.057 178.705 177.584 0.107 0.000 1.114 22 A CA 1.000 53.050 52.037 0.022 0.000 0.780 22 A CB -0.800 18.230 19.000 0.051 0.000 1.061 22 A HN 1.440 nan 8.150 nan 0.000 0.505 23 G N 2.621 111.463 108.800 0.070 0.000 2.796 23 G HA2 -0.155 3.807 3.960 0.003 0.000 0.198 23 G HA3 -0.155 3.807 3.960 0.003 0.000 0.198 23 G C -0.007 174.966 174.900 0.121 0.000 1.062 23 G CA 0.082 45.234 45.100 0.086 0.000 0.752 23 G HN 0.701 nan 8.290 nan 0.000 0.487 24 D N 1.571 122.103 120.400 0.219 0.000 2.361 24 D HA 0.407 5.048 4.640 0.003 0.000 0.239 24 D C 1.106 177.602 176.300 0.326 0.000 1.200 24 D CA 0.555 54.721 54.000 0.276 0.000 0.915 24 D CB 0.658 41.704 40.800 0.410 0.000 1.170 24 D HN 0.447 nan 8.370 nan 0.000 0.444 25 D N -1.490 119.065 120.400 0.259 0.000 2.407 25 D HA 0.212 4.853 4.640 0.003 0.000 0.208 25 D C -0.257 176.187 176.300 0.240 0.000 1.083 25 D CA -0.277 53.870 54.000 0.245 0.000 0.844 25 D CB 0.352 41.225 40.800 0.122 0.000 0.967 25 D HN 0.255 nan 8.370 nan 0.000 0.506 26 A N 1.199 124.071 122.820 0.087 0.000 2.520 26 A HA 0.600 4.921 4.320 0.003 0.000 0.298 26 A C -2.922 174.145 177.584 -0.861 0.000 1.051 26 A CA -1.391 50.456 52.037 -0.318 0.000 0.690 26 A CB 1.828 20.669 19.000 -0.265 0.000 1.281 26 A HN -0.115 nan 8.150 nan 0.000 0.402 27 P HA 0.157 nan 4.420 nan 0.000 0.268 27 P C 0.288 177.196 177.300 -0.652 0.000 1.204 27 P CA -0.043 62.104 63.100 -1.588 0.000 0.768 27 P CB 0.823 31.565 31.700 -1.596 0.000 0.842 28 R N 2.059 122.365 120.500 -0.322 0.000 2.090 28 R HA 0.095 4.436 4.340 0.003 0.000 0.228 28 R C 0.796 177.039 176.300 -0.095 0.000 1.110 28 R CA 0.921 56.952 56.100 -0.115 0.000 0.973 28 R CB 0.009 30.353 30.300 0.074 0.000 0.869 28 R HN 0.534 nan 8.270 nan 0.000 0.440 29 A N 1.198 123.969 122.820 -0.082 0.000 2.318 29 A HA 0.544 4.866 4.320 0.003 0.000 0.317 29 A C -0.803 176.812 177.584 0.052 0.000 1.159 29 A CA -0.477 51.593 52.037 0.054 0.000 0.799 29 A CB 1.616 20.717 19.000 0.168 0.000 1.194 29 A HN -0.027 nan 8.150 nan 0.000 0.479 30 V N 3.606 123.587 119.914 0.111 0.000 2.482 30 V HA 0.707 4.829 4.120 0.003 0.000 0.295 30 V C -0.991 175.220 176.094 0.195 0.000 1.026 30 V CA -0.358 61.975 62.300 0.054 0.000 0.856 30 V CB 0.634 32.462 31.823 0.008 0.000 1.001 30 V HN 0.952 nan 8.190 nan 0.000 0.424 31 F N 3.697 123.656 119.950 0.015 0.000 2.668 31 F HA 0.893 5.422 4.527 0.003 0.000 0.309 31 F C -3.253 172.548 175.800 0.002 0.000 1.117 31 F CA -3.071 54.938 58.000 0.014 0.000 0.951 31 F CB 1.352 40.370 39.000 0.030 0.000 1.323 31 F HN 0.229 nan 8.300 nan 0.000 0.451 32 P HA 0.132 nan 4.420 nan 0.000 0.269 32 P C -0.372 176.940 177.300 0.019 0.000 1.209 32 P CA -0.072 63.052 63.100 0.040 0.000 0.776 32 P CB 0.803 32.550 31.700 0.078 0.000 0.876 33 S N 2.284 117.963 115.700 -0.035 0.000 3.811 33 S HA 0.233 4.704 4.470 0.003 0.000 0.205 33 S C 0.385 174.959 174.600 -0.043 0.000 1.445 33 S CA -0.052 58.117 58.200 -0.052 0.000 1.097 33 S CB -1.227 61.928 63.200 -0.074 0.000 1.350 33 S HN 0.282 nan 8.310 nan 0.000 0.471 34 I N 1.296 121.823 120.570 -0.072 0.000 2.389 34 I HA 0.371 4.542 4.170 0.003 0.000 0.288 34 I C -0.543 175.477 176.117 -0.161 0.000 0.999 34 I CA -0.821 60.344 61.300 -0.224 0.000 1.129 34 I CB 1.896 39.757 38.000 -0.233 0.000 1.288 34 I HN -0.034 nan 8.210 nan 0.000 0.444 35 V N 5.216 125.014 119.914 -0.193 0.000 2.347 35 V HA 0.579 4.701 4.120 0.003 0.000 0.280 35 V C 0.545 176.568 176.094 -0.117 0.000 1.021 35 V CA -0.420 61.806 62.300 -0.124 0.000 0.847 35 V CB 1.438 33.199 31.823 -0.103 0.000 0.990 35 V HN 0.894 nan 8.190 nan 0.000 0.444 36 G N 4.767 113.539 108.800 -0.047 0.000 2.379 36 G HA2 0.742 4.703 3.960 0.003 0.000 0.327 36 G HA3 0.742 4.703 3.960 0.003 0.000 0.327 36 G C -0.682 174.241 174.900 0.037 0.000 1.145 36 G CA -0.621 44.476 45.100 -0.004 0.000 0.905 36 G HN 0.594 nan 8.290 nan 0.000 0.466 37 R N 2.214 122.722 120.500 0.014 0.000 2.725 37 R HA 0.407 4.748 4.340 0.003 0.000 0.277 37 R C -2.559 173.755 176.300 0.024 0.000 0.987 37 R CA -1.565 54.540 56.100 0.009 0.000 0.901 37 R CB 2.820 33.106 30.300 -0.023 0.000 1.207 37 R HN 0.339 nan 8.270 nan 0.000 0.463 52 S N -0.280 115.137 115.700 -0.471 0.000 2.649 52 S HA 0.570 5.042 4.470 0.003 0.000 0.274 52 S C -1.717 172.595 174.600 -0.479 0.000 1.176 52 S CA -0.645 57.339 58.200 -0.361 0.000 0.988 52 S CB 1.161 64.250 63.200 -0.185 0.000 1.071 52 S HN 0.190 nan 8.310 nan 0.000 0.478 53 Y N 0.786 121.052 120.300 -0.057 0.000 2.509 53 Y HA 0.775 5.327 4.550 0.003 0.000 0.341 53 Y C -0.005 175.807 175.900 -0.147 0.000 1.038 53 Y CA -1.092 56.959 58.100 -0.082 0.000 1.089 53 Y CB 1.353 39.769 38.460 -0.074 0.000 1.241 53 Y HN 0.349 nan 8.280 nan 0.000 0.468 54 V N 1.203 121.051 119.914 -0.110 0.000 2.789 54 V HA 0.786 4.907 4.120 0.003 0.000 0.311 54 V C 0.408 176.222 176.094 -0.466 0.000 1.073 54 V CA -0.248 61.858 62.300 -0.322 0.000 0.921 54 V CB 1.010 32.559 31.823 -0.456 0.000 1.009 54 V HN 1.122 nan 8.190 nan 0.000 0.426 55 G N 3.547 112.243 108.800 -0.174 0.000 2.523 55 G HA2 -0.251 3.710 3.960 0.003 0.000 0.271 55 G HA3 -0.251 3.710 3.960 0.003 0.000 0.271 55 G C 0.530 175.431 174.900 0.001 0.000 1.146 55 G CA 0.599 45.714 45.100 0.024 0.000 0.961 55 G HN 0.616 nan 8.290 nan 0.000 0.549 56 D N 1.069 121.477 120.400 0.014 0.000 2.123 56 D HA -0.050 4.592 4.640 0.003 0.000 0.196 56 D C 2.339 178.620 176.300 -0.031 0.000 0.992 56 D CA 1.712 55.724 54.000 0.019 0.000 0.833 56 D CB -0.278 40.545 40.800 0.039 0.000 0.954 56 D HN 0.727 nan 8.370 nan 0.000 0.455 57 E N 0.896 121.062 120.200 -0.056 0.000 2.085 57 E HA -0.146 4.206 4.350 0.003 0.000 0.194 57 E C 2.112 178.614 176.600 -0.162 0.000 0.994 57 E CA 1.036 57.377 56.400 -0.098 0.000 0.801 57 E CB -0.062 29.604 29.700 -0.056 0.000 0.743 57 E HN 0.195 nan 8.360 nan 0.000 0.453 58 A N 1.062 123.817 122.820 -0.108 0.000 1.968 58 A HA -0.213 4.109 4.320 0.003 0.000 0.217 58 A C 2.128 179.658 177.584 -0.090 0.000 1.169 58 A CA 1.395 53.376 52.037 -0.093 0.000 0.638 58 A CB -0.302 18.674 19.000 -0.040 0.000 0.812 58 A HN 0.106 nan 8.150 nan 0.000 0.446 59 Q N 0.385 120.146 119.800 -0.065 0.000 2.167 59 Q HA -0.079 4.262 4.340 0.003 0.000 0.202 59 Q C 2.072 178.044 176.000 -0.047 0.000 0.970 59 Q CA 2.122 57.901 55.803 -0.040 0.000 0.855 59 Q CB -0.386 28.346 28.738 -0.009 0.000 0.911 59 Q HN 0.561 nan 8.270 nan 0.000 0.438 60 S N 0.306 115.965 115.700 -0.068 0.000 2.371 60 S HA -0.027 4.445 4.470 0.003 0.000 0.224 60 S C 1.244 175.790 174.600 -0.089 0.000 1.029 60 S CA 1.052 59.209 58.200 -0.070 0.000 0.978 60 S CB -0.044 63.108 63.200 -0.080 0.000 0.833 60 S HN 0.329 nan 8.310 nan 0.000 0.466 61 K N 1.702 122.017 120.400 -0.142 0.000 2.505 61 K HA 0.133 4.455 4.320 0.003 0.000 0.192 61 K C 1.617 178.166 176.600 -0.086 0.000 1.025 61 K CA -0.105 56.091 56.287 -0.151 0.000 1.086 61 K CB -0.176 32.143 32.500 -0.301 0.000 0.840 61 K HN 0.318 nan 8.250 nan 0.000 0.514 62 R N 1.304 121.767 120.500 -0.062 0.000 2.185 62 R HA -0.166 4.176 4.340 0.003 0.000 0.247 62 R C 1.871 178.160 176.300 -0.019 0.000 1.159 62 R CA 1.802 57.881 56.100 -0.034 0.000 0.988 62 R CB -0.494 29.793 30.300 -0.022 0.000 0.871 62 R HN 0.269 nan 8.270 nan 0.000 0.458 63 G N 1.364 110.152 108.800 -0.021 0.000 2.432 63 G HA2 -0.188 3.773 3.960 0.003 0.000 0.219 63 G HA3 -0.188 3.773 3.960 0.003 0.000 0.219 63 G C 1.405 176.302 174.900 -0.006 0.000 1.135 63 G CA 0.987 46.080 45.100 -0.010 0.000 0.767 63 G HN 0.570 nan 8.290 nan 0.000 0.550 64 I N -2.352 118.213 120.570 -0.009 0.000 3.976 64 I HA 0.507 4.679 4.170 0.003 0.000 0.337 64 I C -0.211 175.917 176.117 0.019 0.000 1.359 64 I CA -0.320 60.983 61.300 0.006 0.000 1.098 64 I CB 0.209 38.214 38.000 0.008 0.000 1.027 64 I HN -0.138 nan 8.210 nan 0.000 0.394 65 L N 0.955 122.185 121.223 0.012 0.000 2.350 65 L HA 0.557 4.898 4.340 0.003 0.000 0.260 65 L C -0.138 176.734 176.870 0.002 0.000 1.015 65 L CA -0.861 53.992 54.840 0.021 0.000 0.821 65 L CB 2.271 44.353 42.059 0.039 0.000 1.370 65 L HN 0.089 nan 8.230 nan 0.000 0.416 66 T N -0.022 114.531 114.554 -0.002 0.000 2.771 66 T HA 0.620 4.972 4.350 0.003 0.000 0.291 66 T C -0.354 174.319 174.700 -0.046 0.000 0.954 66 T CA -0.630 61.461 62.100 -0.015 0.000 1.045 66 T CB 0.571 69.434 68.868 -0.009 0.000 0.917 66 T HN 0.305 nan 8.240 nan 0.000 0.484 67 L N 3.378 124.557 121.223 -0.074 0.000 2.307 67 L HA 0.568 4.909 4.340 0.003 0.000 0.282 67 L C 0.495 177.216 176.870 -0.248 0.000 1.051 67 L CA -0.953 53.780 54.840 -0.178 0.000 0.804 67 L CB 1.020 42.950 42.059 -0.216 0.000 1.197 67 L HN 0.503 nan 8.230 nan 0.000 0.431 68 K N 2.979 123.175 120.400 -0.340 0.000 2.316 68 K HA 0.471 4.792 4.320 0.003 0.000 0.251 68 K C -1.442 174.878 176.600 -0.466 0.000 0.934 68 K CA -0.685 55.435 56.287 -0.280 0.000 0.802 68 K CB 2.388 34.806 32.500 -0.137 0.000 1.171 68 K HN 0.287 nan 8.250 nan 0.000 0.426 69 Y N 1.505 121.754 120.300 -0.086 0.000 2.388 69 Y HA 0.236 4.787 4.550 0.003 0.000 0.328 69 Y C -1.572 174.240 175.900 -0.147 0.000 0.963 69 Y CA -2.089 55.942 58.100 -0.115 0.000 1.240 69 Y CB 1.234 39.623 38.460 -0.119 0.000 1.118 69 Y HN 0.444 nan 8.280 nan 0.000 0.484 70 P HA -0.033 nan 4.420 nan 0.000 0.223 70 P C -0.186 176.986 177.300 -0.213 0.000 1.151 70 P CA 1.223 64.219 63.100 -0.175 0.000 0.787 70 P CB 0.554 32.107 31.700 -0.244 0.000 0.788 71 I N 0.343 120.818 120.570 -0.158 0.000 2.330 71 I HA 0.188 4.360 4.170 0.003 0.000 0.286 71 I C 0.101 176.128 176.117 -0.150 0.000 1.025 71 I CA -0.453 60.746 61.300 -0.168 0.000 1.197 71 I CB 1.187 39.091 38.000 -0.160 0.000 1.358 71 I HN -0.239 nan 8.210 nan 0.000 0.467 72 E N 5.774 125.874 120.200 -0.167 0.000 2.133 72 E HA 0.311 4.663 4.350 0.003 0.000 0.274 72 E C -0.458 176.019 176.600 -0.206 0.000 0.930 72 E CA -0.665 55.568 56.400 -0.279 0.000 0.770 72 E CB 0.648 30.208 29.700 -0.233 0.000 1.104 72 E HN 0.505 nan 8.360 nan 0.000 0.403 73 H N 2.140 121.173 119.070 -0.061 0.000 2.741 73 H HA -0.242 4.316 4.556 0.003 0.000 0.305 73 H C 1.066 176.393 175.328 -0.002 0.000 1.169 73 H CA 1.019 57.039 56.048 -0.047 0.000 1.144 73 H CB -1.542 28.191 29.762 -0.049 0.000 1.397 73 H HN 1.079 nan 8.280 nan 0.000 0.409 74 G N -0.857 107.968 108.800 0.042 0.000 2.225 74 G HA2 -0.300 3.662 3.960 0.003 0.000 0.254 74 G HA3 -0.300 3.662 3.960 0.003 0.000 0.254 74 G C 0.212 175.127 174.900 0.026 0.000 0.988 74 G CA 0.240 45.370 45.100 0.050 0.000 0.625 74 G HN 0.412 nan 8.290 nan 0.000 0.527 75 I N 1.895 122.478 120.570 0.021 0.000 2.359 75 I HA 0.413 4.584 4.170 0.003 0.000 0.294 75 I C 0.932 176.984 176.117 -0.108 0.000 0.987 75 I CA -1.121 60.177 61.300 -0.003 0.000 1.225 75 I CB 1.403 39.434 38.000 0.051 0.000 1.366 75 I HN -0.110 nan 8.210 nan 0.000 0.466 76 V N 6.553 126.344 119.914 -0.205 0.000 2.446 76 V HA 0.047 4.169 4.120 0.003 0.000 0.276 76 V C 1.483 177.299 176.094 -0.465 0.000 1.030 76 V CA 0.340 62.355 62.300 -0.476 0.000 1.033 76 V CB 0.492 31.764 31.823 -0.919 0.000 0.993 76 V HN 0.993 nan 8.190 nan 0.000 0.477 77 T N 0.510 114.844 114.554 -0.368 0.000 3.023 77 T HA 0.119 4.470 4.350 0.003 0.000 0.249 77 T C 0.701 175.254 174.700 -0.244 0.000 1.050 77 T CA -0.059 61.909 62.100 -0.220 0.000 1.088 77 T CB 0.195 69.001 68.868 -0.104 0.000 0.946 77 T HN 0.481 nan 8.240 nan 0.000 0.480 78 N N -0.615 117.877 118.700 -0.348 0.000 2.354 78 N HA 0.259 5.001 4.740 0.003 0.000 0.287 78 N C -1.090 174.221 175.510 -0.332 0.000 1.016 78 N CA -0.596 52.317 53.050 -0.228 0.000 0.871 78 N CB 1.667 40.086 38.487 -0.113 0.000 1.299 78 N HN 0.298 nan 8.380 nan 0.000 0.482 79 W N 1.446 122.757 121.300 0.019 0.000 2.872 79 W HA 0.237 4.899 4.660 0.003 0.000 0.266 79 W C 1.599 178.151 176.519 0.055 0.000 1.276 79 W CA -0.197 57.174 57.345 0.044 0.000 1.471 79 W CB 0.613 30.125 29.460 0.087 0.000 1.071 79 W HN 0.504 nan 8.180 nan 0.000 0.619 80 D N 0.686 121.218 120.400 0.220 0.000 2.123 80 D HA -0.153 4.489 4.640 0.003 0.000 0.200 80 D C 1.125 177.476 176.300 0.086 0.000 0.976 80 D CA 1.412 55.499 54.000 0.145 0.000 0.831 80 D CB -0.155 40.701 40.800 0.093 0.000 0.974 80 D HN 0.173 nan 8.370 nan 0.000 0.469 81 D N 0.494 120.905 120.400 0.018 0.000 2.149 81 D HA -0.095 4.546 4.640 0.003 0.000 0.201 81 D C 1.987 178.242 176.300 -0.075 0.000 0.972 81 D CA 0.392 54.369 54.000 -0.037 0.000 0.835 81 D CB -0.210 40.539 40.800 -0.084 0.000 0.966 81 D HN 0.102 nan 8.370 nan 0.000 0.476 82 M N 1.086 120.602 119.600 -0.140 0.000 2.159 82 M HA -0.112 4.370 4.480 0.003 0.000 0.263 82 M C 1.731 177.938 176.300 -0.156 0.000 1.063 82 M CA 1.407 56.496 55.300 -0.351 0.000 1.110 82 M CB -0.107 32.181 32.600 -0.519 0.000 1.374 82 M HN -0.090 nan 8.290 nan 0.000 0.411 83 E N -0.446 119.890 120.200 0.228 0.000 2.077 83 E HA -0.232 4.119 4.350 0.003 0.000 0.193 83 E C 1.963 178.849 176.600 0.478 0.000 0.989 83 E CA 1.366 58.089 56.400 0.538 0.000 0.800 83 E CB -0.074 29.874 29.700 0.414 0.000 0.746 83 E HN 0.552 nan 8.360 nan 0.000 0.452 84 K N 0.303 120.847 120.400 0.239 0.000 2.097 84 K HA -0.091 4.231 4.320 0.003 0.000 0.205 84 K C 2.174 178.899 176.600 0.209 0.000 1.050 84 K CA 0.848 57.252 56.287 0.194 0.000 0.938 84 K CB -0.050 32.489 32.500 0.065 0.000 0.718 84 K HN 0.140 nan 8.250 nan 0.000 0.442 85 I N -0.179 120.451 120.570 0.101 0.000 2.142 85 I HA -0.275 3.897 4.170 0.003 0.000 0.240 85 I C 2.148 178.366 176.117 0.168 0.000 1.078 85 I CA 1.098 62.452 61.300 0.089 0.000 1.343 85 I CB -0.313 37.636 38.000 -0.085 0.000 1.046 85 I HN 0.308 nan 8.210 nan 0.000 0.405 86 W N 0.786 122.129 121.300 0.071 0.000 2.342 86 W HA -0.221 4.440 4.660 0.003 0.000 0.297 86 W C 2.676 178.959 176.519 -0.393 0.000 1.213 86 W CA 1.631 58.838 57.345 -0.231 0.000 1.251 86 W CB -1.271 28.108 29.460 -0.135 0.000 1.136 86 W HN 0.330 nan 8.180 nan 0.000 0.526 87 H N -1.785 117.481 119.070 0.326 0.000 2.326 87 H HA -0.194 4.363 4.556 0.003 0.000 0.301 87 H C 2.205 177.733 175.328 0.333 0.000 1.081 87 H CA 2.554 58.901 56.048 0.499 0.000 1.334 87 H CB -0.424 29.648 29.762 0.518 0.000 1.385 87 H HN 0.108 nan 8.280 nan 0.000 0.504 88 H N -0.863 118.354 119.070 0.245 0.000 2.457 88 H HA -0.105 4.452 4.556 0.003 0.000 0.297 88 H C 1.884 177.157 175.328 -0.091 0.000 1.092 88 H CA 1.968 58.057 56.048 0.067 0.000 1.309 88 H CB -0.042 29.699 29.762 -0.035 0.000 1.382 88 H HN 0.325 nan 8.280 nan 0.000 0.535 89 T N 0.007 114.501 114.554 -0.100 0.000 2.708 89 T HA -0.130 4.222 4.350 0.003 0.000 0.266 89 T C 1.344 175.841 174.700 -0.339 0.000 1.037 89 T CA 1.687 63.648 62.100 -0.231 0.000 1.146 89 T CB -0.325 68.361 68.868 -0.304 0.000 0.865 89 T HN 0.246 nan 8.240 nan 0.000 0.435 90 F N -0.169 119.716 119.950 -0.108 0.000 2.123 90 F HA 0.207 4.735 4.527 0.003 0.000 0.289 90 F C 2.233 177.857 175.800 -0.294 0.000 1.099 90 F CA 0.185 58.008 58.000 -0.295 0.000 1.234 90 F CB -1.286 37.397 39.000 -0.529 0.000 1.034 90 F HN 0.106 nan 8.300 nan 0.000 0.479 91 Y N 0.519 120.843 120.300 0.040 0.000 2.184 91 Y HA -0.105 4.447 4.550 0.003 0.000 0.290 91 Y C 2.201 178.059 175.900 -0.069 0.000 1.129 91 Y CA 1.744 59.845 58.100 0.002 0.000 1.144 91 Y CB -1.039 37.433 38.460 0.020 0.000 0.995 91 Y HN 0.073 nan 8.280 nan 0.000 0.513 92 N N -0.811 117.865 118.700 -0.039 0.000 2.220 92 N HA -0.111 4.630 4.740 0.003 0.000 0.182 92 N C 1.657 176.969 175.510 -0.330 0.000 1.023 92 N CA 0.795 53.689 53.050 -0.260 0.000 0.856 92 N CB 0.093 38.226 38.487 -0.590 0.000 0.997 92 N HN 0.218 nan 8.380 nan 0.000 0.429 93 E N 1.097 121.043 120.200 -0.424 0.000 2.030 93 E HA 0.034 4.385 4.350 0.003 0.000 0.189 93 E C 1.914 178.450 176.600 -0.107 0.000 0.974 93 E CA 0.707 56.938 56.400 -0.282 0.000 0.807 93 E CB -0.121 29.406 29.700 -0.289 0.000 0.771 93 E HN 0.311 nan 8.360 nan 0.000 0.451 94 L N 0.532 121.707 121.223 -0.081 0.000 2.558 94 L HA 0.137 4.479 4.340 0.003 0.000 0.225 94 L C 0.275 177.158 176.870 0.022 0.000 1.128 94 L CA -0.055 54.774 54.840 -0.019 0.000 0.868 94 L CB 0.052 42.057 42.059 -0.090 0.000 1.006 94 L HN -0.001 nan 8.230 nan 0.000 0.454 95 R N 0.332 120.826 120.500 -0.009 0.000 3.502 95 R HA -0.157 4.185 4.340 0.003 0.000 0.266 95 R C -0.285 176.026 176.300 0.017 0.000 1.077 95 R CA 0.900 57.009 56.100 0.015 0.000 0.718 95 R CB -2.526 27.794 30.300 0.032 0.000 1.120 95 R HN 0.394 nan 8.270 nan 0.000 0.457 96 V N -4.888 115.003 119.914 -0.037 0.000 3.145 96 V HA 0.994 5.116 4.120 0.003 0.000 0.311 96 V C -0.097 175.851 176.094 -0.243 0.000 1.238 96 V CA -0.627 61.645 62.300 -0.048 0.000 1.066 96 V CB 2.483 34.300 31.823 -0.010 0.000 1.144 96 V HN 0.214 nan 8.190 nan 0.000 0.465 97 A N 0.472 123.171 122.820 -0.201 0.000 2.355 97 A HA 0.876 5.198 4.320 0.003 0.000 0.317 97 A C -1.820 175.544 177.584 -0.366 0.000 1.094 97 A CA -1.716 50.087 52.037 -0.390 0.000 0.764 97 A CB 1.530 20.419 19.000 -0.186 0.000 1.230 97 A HN 0.706 nan 8.150 nan 0.000 0.448 98 P HA -0.175 nan 4.420 nan 0.000 0.218 98 P C 0.859 177.935 177.300 -0.373 0.000 1.149 98 P CA 1.351 63.994 63.100 -0.761 0.000 0.817 98 P CB 0.215 31.353 31.700 -0.937 0.000 0.785 99 E N 0.780 120.846 120.200 -0.223 0.000 2.511 99 E HA -0.122 4.230 4.350 0.003 0.000 0.196 99 E C 1.173 177.658 176.600 -0.193 0.000 1.066 99 E CA 0.703 57.011 56.400 -0.153 0.000 0.871 99 E CB -0.478 29.181 29.700 -0.069 0.000 0.863 99 E HN 0.388 nan 8.360 nan 0.000 0.520 100 E N 0.032 120.070 120.200 -0.270 0.000 2.340 100 E HA 0.056 4.408 4.350 0.003 0.000 0.194 100 E C 0.187 176.405 176.600 -0.636 0.000 0.996 100 E CA 0.366 56.498 56.400 -0.447 0.000 0.869 100 E CB 0.206 29.572 29.700 -0.557 0.000 0.835 100 E HN 0.357 nan 8.360 nan 0.000 0.493 101 H N 0.033 118.964 119.070 -0.232 0.000 2.690 101 H HA 0.328 4.886 4.556 0.003 0.000 0.368 101 H C -2.523 172.598 175.328 -0.345 0.000 1.150 101 H CA -2.476 53.419 56.048 -0.254 0.000 1.174 101 H CB 1.604 31.233 29.762 -0.221 0.000 1.684 101 H HN -0.120 nan 8.280 nan 0.000 0.538 102 P HA 0.081 nan 4.420 nan 0.000 0.275 102 P C -0.539 176.549 177.300 -0.354 0.000 1.228 102 P CA -0.323 62.408 63.100 -0.614 0.000 0.786 102 P CB 0.898 31.762 31.700 -1.394 0.000 0.927 103 V N 4.364 124.172 119.914 -0.177 0.000 2.444 103 V HA 0.288 4.410 4.120 0.003 0.000 0.294 103 V C -0.008 176.275 176.094 0.314 0.000 1.022 103 V CA -0.625 61.687 62.300 0.021 0.000 0.850 103 V CB 1.655 33.392 31.823 -0.143 0.000 0.992 103 V HN 0.451 nan 8.190 nan 0.000 0.426 104 L N 6.314 127.724 121.223 0.313 0.000 2.255 104 L HA 0.546 4.888 4.340 0.003 0.000 0.289 104 L C -0.720 176.218 176.870 0.113 0.000 1.046 104 L CA -0.266 54.717 54.840 0.239 0.000 0.816 104 L CB 0.859 42.986 42.059 0.113 0.000 1.197 104 L HN 0.537 nan 8.230 nan 0.000 0.427 105 L N 3.390 124.675 121.223 0.104 0.000 2.360 105 L HA 0.544 4.885 4.340 0.003 0.000 0.271 105 L C 0.413 177.345 176.870 0.103 0.000 1.057 105 L CA -0.579 54.323 54.840 0.104 0.000 0.803 105 L CB 2.008 44.116 42.059 0.081 0.000 1.207 105 L HN 0.542 nan 8.230 nan 0.000 0.445 106 T N -1.415 113.213 114.554 0.124 0.000 2.855 106 T HA 0.592 4.944 4.350 0.003 0.000 0.281 106 T C -0.629 174.128 174.700 0.095 0.000 1.007 106 T CA -0.817 61.333 62.100 0.084 0.000 1.009 106 T CB 1.847 70.756 68.868 0.070 0.000 0.983 106 T HN 0.720 nan 8.240 nan 0.000 0.455 107 E N 1.589 121.822 120.200 0.055 0.000 2.336 107 E HA 0.691 5.043 4.350 0.003 0.000 0.267 107 E C -0.603 176.002 176.600 0.008 0.000 0.906 107 E CA -1.594 54.839 56.400 0.055 0.000 0.781 107 E CB 1.809 31.546 29.700 0.061 0.000 1.261 107 E HN 0.837 nan 8.360 nan 0.000 0.436 108 A N 2.352 125.175 122.820 0.004 0.000 2.407 108 A HA 0.405 4.727 4.320 0.003 0.000 0.248 108 A C -2.229 175.272 177.584 -0.138 0.000 1.082 108 A CA -1.312 50.689 52.037 -0.060 0.000 0.785 108 A CB -0.355 18.648 19.000 0.006 0.000 1.020 108 A HN 0.504 nan 8.150 nan 0.000 0.489 109 P HA 0.221 nan 4.420 nan 0.000 0.265 109 P C -0.002 177.170 177.300 -0.213 0.000 1.193 109 P CA 0.365 63.270 63.100 -0.326 0.000 0.765 109 P CB 0.163 31.520 31.700 -0.572 0.000 0.823 110 L N -1.079 120.100 121.223 -0.074 0.000 3.717 110 L HA -0.268 4.074 4.340 0.003 0.000 0.411 110 L C 0.427 177.319 176.870 0.038 0.000 1.233 110 L CA -0.069 54.773 54.840 0.003 0.000 0.917 110 L CB -1.893 40.179 42.059 0.022 0.000 1.902 110 L HN 0.488 nan 8.230 nan 0.000 0.894 111 N N 1.678 120.402 118.700 0.041 0.000 2.468 111 N HA 0.260 5.002 4.740 0.003 0.000 0.265 111 N C -2.092 173.487 175.510 0.115 0.000 1.199 111 N CA -1.079 52.020 53.050 0.083 0.000 0.928 111 N CB 0.723 39.263 38.487 0.088 0.000 1.059 111 N HN -0.033 nan 8.380 nan 0.000 0.467 112 P HA -0.020 nan 4.420 nan 0.000 0.264 112 P C 0.444 177.850 177.300 0.176 0.000 1.183 112 P CA 0.107 63.291 63.100 0.139 0.000 0.763 112 P CB 0.525 32.313 31.700 0.147 0.000 0.807 113 K N 2.459 122.964 120.400 0.175 0.000 2.113 113 K HA -0.226 4.096 4.320 0.003 0.000 0.208 113 K C 1.840 178.619 176.600 0.297 0.000 1.047 113 K CA 1.993 58.450 56.287 0.283 0.000 0.928 113 K CB -0.507 32.067 32.500 0.124 0.000 0.716 113 K HN 0.500 nan 8.250 nan 0.000 0.446 114 A N 1.917 124.852 122.820 0.191 0.000 1.898 114 A HA -0.178 4.144 4.320 0.003 0.000 0.216 114 A C 1.831 179.500 177.584 0.142 0.000 1.181 114 A CA 1.460 53.586 52.037 0.149 0.000 0.620 114 A CB -0.550 18.519 19.000 0.115 0.000 0.819 114 A HN 0.338 nan 8.150 nan 0.000 0.442 115 N N -0.456 118.385 118.700 0.234 0.000 2.149 115 N HA -0.179 4.563 4.740 0.003 0.000 0.188 115 N C 1.935 177.622 175.510 0.295 0.000 1.019 115 N CA 1.410 54.693 53.050 0.388 0.000 0.857 115 N CB -0.207 38.548 38.487 0.447 0.000 0.997 115 N HN 0.519 nan 8.380 nan 0.000 0.426 116 R N 1.187 121.807 120.500 0.200 0.000 2.075 116 R HA -0.064 4.277 4.340 0.003 0.000 0.232 116 R C 1.873 178.188 176.300 0.024 0.000 1.126 116 R CA 0.975 57.137 56.100 0.104 0.000 0.963 116 R CB -0.215 30.104 30.300 0.032 0.000 0.858 116 R HN 0.393 nan 8.270 nan 0.000 0.435 117 E N 0.782 121.000 120.200 0.029 0.000 2.072 117 E HA -0.172 4.180 4.350 0.003 0.000 0.191 117 E C 1.921 178.518 176.600 -0.005 0.000 0.985 117 E CA 0.932 57.347 56.400 0.026 0.000 0.801 117 E CB 0.064 29.826 29.700 0.103 0.000 0.750 117 E HN 0.038 nan 8.360 nan 0.000 0.452 118 K N 0.781 121.110 120.400 -0.118 0.000 2.148 118 K HA -0.056 4.266 4.320 0.003 0.000 0.204 118 K C 1.930 178.384 176.600 -0.243 0.000 1.050 118 K CA 0.914 56.990 56.287 -0.351 0.000 0.942 118 K CB -0.037 31.916 32.500 -0.911 0.000 0.724 118 K HN 0.045 nan 8.250 nan 0.000 0.446 119 M N -0.358 119.228 119.600 -0.024 0.000 2.175 119 M HA -0.159 4.323 4.480 0.003 0.000 0.264 119 M C 1.270 177.594 176.300 0.040 0.000 1.063 119 M CA 1.651 57.081 55.300 0.216 0.000 1.119 119 M CB 0.025 32.827 32.600 0.336 0.000 1.377 119 M HN 0.141 nan 8.290 nan 0.000 0.415 120 T N -0.572 113.995 114.554 0.022 0.000 2.896 120 T HA -0.167 4.184 4.350 0.003 0.000 0.263 120 T C 1.582 176.289 174.700 0.011 0.000 1.050 120 T CA 1.263 63.377 62.100 0.023 0.000 1.140 120 T CB -0.224 68.720 68.868 0.127 0.000 0.877 120 T HN 0.511 nan 8.240 nan 0.000 0.457 121 Q N 0.676 120.512 119.800 0.061 0.000 2.050 121 Q HA -0.076 4.266 4.340 0.003 0.000 0.202 121 Q C 2.283 178.290 176.000 0.011 0.000 0.980 121 Q CA 1.406 57.255 55.803 0.077 0.000 0.840 121 Q CB -0.330 28.475 28.738 0.112 0.000 0.898 121 Q HN 0.498 nan 8.270 nan 0.000 0.424 122 I N 0.339 120.932 120.570 0.038 0.000 2.226 122 I HA -0.308 3.864 4.170 0.003 0.000 0.245 122 I C 2.435 178.634 176.117 0.136 0.000 1.100 122 I CA 0.813 62.186 61.300 0.122 0.000 1.374 122 I CB -0.197 38.000 38.000 0.328 0.000 1.057 122 I HN 0.382 nan 8.210 nan 0.000 0.413 123 M N -0.371 119.218 119.600 -0.018 0.000 2.067 123 M HA -0.187 4.294 4.480 0.003 0.000 0.260 123 M C 2.422 178.618 176.300 -0.173 0.000 1.069 123 M CA 2.088 57.314 55.300 -0.123 0.000 1.117 123 M CB -1.089 31.224 32.600 -0.477 0.000 1.334 123 M HN 0.124 nan 8.290 nan 0.000 0.407 124 F N 0.631 120.431 119.950 -0.250 0.000 2.128 124 F HA -0.111 4.417 4.527 0.003 0.000 0.295 124 F C 2.476 178.164 175.800 -0.187 0.000 1.100 124 F CA 1.284 59.078 58.000 -0.344 0.000 1.260 124 F CB -0.575 37.877 39.000 -0.914 0.000 1.009 124 F HN 0.274 nan 8.300 nan 0.000 0.476 125 E N -1.140 119.082 120.200 0.036 0.000 2.250 125 E HA -0.051 4.300 4.350 0.003 0.000 0.192 125 E C 1.817 178.416 176.600 -0.001 0.000 0.986 125 E CA 1.352 57.794 56.400 0.070 0.000 0.849 125 E CB -0.003 29.768 29.700 0.117 0.000 0.797 125 E HN 0.310 nan 8.360 nan 0.000 0.482 126 T N -0.399 114.109 114.554 -0.076 0.000 3.039 126 T HA 0.067 4.418 4.350 0.003 0.000 0.250 126 T C 1.005 175.464 174.700 -0.401 0.000 1.052 126 T CA 0.425 62.363 62.100 -0.271 0.000 1.125 126 T CB 0.061 68.680 68.868 -0.415 0.000 0.908 126 T HN 0.037 nan 8.240 nan 0.000 0.473 127 F N 0.793 120.764 119.950 0.035 0.000 2.706 127 F HA 0.409 4.938 4.527 0.003 0.000 0.308 127 F C 0.626 176.375 175.800 -0.086 0.000 1.095 127 F CA -0.913 57.080 58.000 -0.013 0.000 1.244 127 F CB -0.406 38.541 39.000 -0.088 0.000 1.063 127 F HN -0.059 nan 8.300 nan 0.000 0.582 128 N N 0.853 119.598 118.700 0.076 0.000 2.721 128 N HA -0.177 4.565 4.740 0.003 0.000 0.249 128 N C -0.178 175.328 175.510 -0.006 0.000 1.072 128 N CA 1.018 54.099 53.050 0.052 0.000 0.710 128 N CB -1.503 37.010 38.487 0.045 0.000 0.993 128 N HN 0.341 nan 8.380 nan 0.000 0.547 129 T N -2.164 112.327 114.554 -0.105 0.000 2.871 129 T HA 0.132 4.484 4.350 0.003 0.000 0.296 129 T C -0.985 173.673 174.700 -0.071 0.000 0.998 129 T CA -0.948 61.010 62.100 -0.236 0.000 1.162 129 T CB 1.365 69.935 68.868 -0.496 0.000 0.947 129 T HN 0.036 nan 8.240 nan 0.000 0.536 130 P HA 0.158 nan 4.420 nan 0.000 0.223 130 P C 0.232 177.571 177.300 0.065 0.000 1.151 130 P CA 0.631 63.734 63.100 0.005 0.000 0.787 130 P CB 0.167 31.808 31.700 -0.098 0.000 0.788 131 A N -0.591 122.179 122.820 -0.084 0.000 2.594 131 A HA 0.785 5.106 4.320 0.003 0.000 0.295 131 A C -0.930 176.569 177.584 -0.142 0.000 1.071 131 A CA -0.556 51.456 52.037 -0.041 0.000 0.685 131 A CB 1.347 20.165 19.000 -0.304 0.000 1.285 131 A HN 0.078 nan 8.150 nan 0.000 0.405 132 M N 0.125 119.813 119.600 0.148 0.000 2.682 132 M HA 0.849 5.330 4.480 0.003 0.000 0.272 132 M C -1.592 175.004 176.300 0.494 0.000 1.232 132 M CA -0.525 54.902 55.300 0.211 0.000 0.849 132 M CB 1.404 33.821 32.600 -0.304 0.000 1.695 132 M HN 1.048 nan 8.290 nan 0.000 0.481 133 Y N 0.175 120.623 120.300 0.247 0.000 2.519 133 Y HA 0.769 5.320 4.550 0.003 0.000 0.336 133 Y C -2.176 173.741 175.900 0.029 0.000 1.089 133 Y CA -1.016 57.134 58.100 0.083 0.000 1.025 133 Y CB 2.117 40.542 38.460 -0.058 0.000 1.318 133 Y HN 0.904 nan 8.280 nan 0.000 0.452 134 V N 5.616 125.291 119.914 -0.398 0.000 2.407 134 V HA 0.918 5.039 4.120 0.003 0.000 0.291 134 V C -1.012 174.929 176.094 -0.254 0.000 1.018 134 V CA -0.032 62.148 62.300 -0.199 0.000 0.842 134 V CB 0.785 32.535 31.823 -0.122 0.000 0.996 134 V HN 0.964 nan 8.190 nan 0.000 0.426 135 A N 6.707 129.534 122.820 0.011 0.000 2.356 135 A HA 0.835 5.157 4.320 0.003 0.000 0.323 135 A C -0.456 177.129 177.584 0.002 0.000 1.119 135 A CA -0.837 51.238 52.037 0.064 0.000 0.790 135 A CB 1.075 20.170 19.000 0.159 0.000 1.273 135 A HN 0.835 nan 8.150 nan 0.000 0.452 136 I N 1.703 122.259 120.570 -0.023 0.000 2.556 136 I HA -0.009 4.162 4.170 0.003 0.000 0.284 136 I C 1.450 177.519 176.117 -0.080 0.000 1.114 136 I CA 0.120 61.389 61.300 -0.052 0.000 1.418 136 I CB 0.880 38.843 38.000 -0.060 0.000 1.394 136 I HN 0.895 nan 8.210 nan 0.000 0.552 137 Q N 4.377 124.140 119.800 -0.063 0.000 2.096 137 Q HA -0.244 4.098 4.340 0.003 0.000 0.204 137 Q C 2.233 178.185 176.000 -0.081 0.000 0.982 137 Q CA 2.214 57.986 55.803 -0.052 0.000 0.850 137 Q CB -0.139 28.585 28.738 -0.022 0.000 0.901 137 Q HN 0.912 nan 8.270 nan 0.000 0.422 138 A N -0.011 122.751 122.820 -0.098 0.000 1.898 138 A HA -0.117 4.204 4.320 0.003 0.000 0.216 138 A C 2.310 179.789 177.584 -0.174 0.000 1.181 138 A CA 1.207 53.182 52.037 -0.104 0.000 0.620 138 A CB -0.618 18.330 19.000 -0.086 0.000 0.819 138 A HN 0.223 nan 8.150 nan 0.000 0.442 139 V N 0.302 120.073 119.914 -0.238 0.000 2.392 139 V HA -0.279 3.842 4.120 0.003 0.000 0.249 139 V C 2.532 178.186 176.094 -0.734 0.000 1.059 139 V CA 1.983 64.010 62.300 -0.455 0.000 1.051 139 V CB -0.816 30.767 31.823 -0.401 0.000 0.658 139 V HN 0.566 nan 8.190 nan 0.000 0.455 140 L N -0.443 120.523 121.223 -0.428 0.000 2.056 140 L HA -0.120 4.222 4.340 0.003 0.000 0.207 140 L C 2.627 179.412 176.870 -0.142 0.000 1.078 140 L CA 1.491 56.166 54.840 -0.275 0.000 0.749 140 L CB -0.612 41.374 42.059 -0.122 0.000 0.901 140 L HN 0.285 nan 8.230 nan 0.000 0.433 141 S N 0.161 115.793 115.700 -0.114 0.000 2.382 141 S HA -0.179 4.293 4.470 0.003 0.000 0.228 141 S C 1.868 176.445 174.600 -0.039 0.000 1.027 141 S CA 1.214 59.388 58.200 -0.043 0.000 0.991 141 S CB -0.296 62.884 63.200 -0.033 0.000 0.823 141 S HN 0.241 nan 8.310 nan 0.000 0.469 142 L N 0.667 121.828 121.223 -0.104 0.000 2.046 142 L HA -0.089 4.253 4.340 0.003 0.000 0.208 142 L C 1.968 178.871 176.870 0.055 0.000 1.077 142 L CA 1.739 56.544 54.840 -0.059 0.000 0.747 142 L CB -0.663 41.323 42.059 -0.122 0.000 0.896 142 L HN 0.230 nan 8.230 nan 0.000 0.432 143 Y N -0.089 120.180 120.300 -0.052 0.000 2.181 143 Y HA -0.137 4.415 4.550 0.003 0.000 0.288 143 Y C 2.644 178.511 175.900 -0.055 0.000 1.146 143 Y CA 0.632 58.689 58.100 -0.071 0.000 1.164 143 Y CB -1.606 36.785 38.460 -0.114 0.000 0.982 143 Y HN 0.297 nan 8.280 nan 0.000 0.515 144 A N -0.096 122.798 122.820 0.124 0.000 1.978 144 A HA -0.208 4.114 4.320 0.003 0.000 0.220 144 A C 2.434 180.054 177.584 0.061 0.000 1.170 144 A CA 2.187 54.269 52.037 0.074 0.000 0.636 144 A CB -0.996 18.046 19.000 0.070 0.000 0.810 144 A HN 0.495 nan 8.150 nan 0.000 0.448 145 S N -2.102 113.633 115.700 0.058 0.000 2.489 145 S HA 0.348 4.819 4.470 0.003 0.000 0.228 145 S C 1.395 176.019 174.600 0.041 0.000 0.995 145 S CA 1.152 59.379 58.200 0.046 0.000 0.934 145 S CB -0.259 62.964 63.200 0.038 0.000 0.771 145 S HN 1.977 nan 8.310 nan 0.000 0.522 146 G N 0.707 109.536 108.800 0.048 0.000 2.134 146 G HA2 -0.186 3.775 3.960 0.003 0.000 0.209 146 G HA3 -0.186 3.775 3.960 0.003 0.000 0.209 146 G C -0.045 174.873 174.900 0.029 0.000 0.993 146 G CA -0.249 44.867 45.100 0.027 0.000 0.669 146 G HN 0.607 nan 8.290 nan 0.000 0.519 147 R N -0.807 119.729 120.500 0.061 0.000 2.832 147 R HA 0.729 5.070 4.340 0.003 0.000 0.271 147 R C 1.383 177.756 176.300 0.122 0.000 0.996 147 R CA -0.063 56.071 56.100 0.057 0.000 0.977 147 R CB 1.230 31.554 30.300 0.039 0.000 1.168 147 R HN 0.258 nan 8.270 nan 0.000 0.482 148 T N -3.706 110.894 114.554 0.077 0.000 2.955 148 T HA 0.139 4.490 4.350 0.003 0.000 0.251 148 T C 0.455 175.184 174.700 0.048 0.000 1.002 148 T CA 0.047 62.224 62.100 0.129 0.000 0.970 148 T CB 0.577 69.468 68.868 0.038 0.000 1.091 148 T HN 0.406 nan 8.240 nan 0.000 0.495 149 T N 1.299 115.840 114.554 -0.021 0.000 2.824 149 T HA 0.742 5.094 4.350 0.003 0.000 0.282 149 T C -0.058 174.626 174.700 -0.027 0.000 0.993 149 T CA -0.180 61.880 62.100 -0.067 0.000 0.967 149 T CB 1.600 70.349 68.868 -0.198 0.000 0.960 149 T HN 0.733 nan 8.240 nan 0.000 0.441 150 G N 1.512 110.305 108.800 -0.012 0.000 2.327 150 G HA2 0.443 4.405 3.960 0.003 0.000 0.291 150 G HA3 0.443 4.405 3.960 0.003 0.000 0.291 150 G C -2.161 172.731 174.900 -0.014 0.000 1.290 150 G CA -0.822 44.274 45.100 -0.007 0.000 0.857 150 G HN 0.834 nan 8.290 nan 0.000 0.520 151 I N 0.258 120.815 120.570 -0.021 0.000 2.465 151 I HA 0.693 4.865 4.170 0.003 0.000 0.291 151 I C -0.818 175.286 176.117 -0.022 0.000 1.014 151 I CA -1.111 60.170 61.300 -0.032 0.000 1.093 151 I CB 1.852 39.817 38.000 -0.058 0.000 1.267 151 I HN 0.346 nan 8.210 nan 0.000 0.431 152 V N 7.913 127.811 119.914 -0.027 0.000 2.384 152 V HA 0.314 4.435 4.120 0.003 0.000 0.287 152 V C -0.330 175.759 176.094 -0.008 0.000 1.020 152 V CA -0.687 61.601 62.300 -0.019 0.000 0.850 152 V CB 1.531 33.333 31.823 -0.036 0.000 0.987 152 V HN 0.548 nan 8.190 nan 0.000 0.436 153 L N 4.720 125.943 121.223 0.000 0.000 2.268 153 L HA 0.532 4.873 4.340 0.003 0.000 0.289 153 L C -0.253 176.619 176.870 0.003 0.000 1.064 153 L CA 0.455 55.296 54.840 0.001 0.000 0.824 153 L CB 0.705 42.762 42.059 -0.002 0.000 1.202 153 L HN 0.630 nan 8.230 nan 0.000 0.433 154 D N 3.238 123.648 120.400 0.017 0.000 2.427 154 D HA 0.239 4.880 4.640 0.003 0.000 0.226 154 D C -1.199 175.107 176.300 0.012 0.000 1.076 154 D CA 0.062 54.073 54.000 0.019 0.000 0.849 154 D CB 1.389 42.212 40.800 0.037 0.000 1.052 154 D HN 0.460 nan 8.370 nan 0.000 0.515 155 S N 2.447 118.140 115.700 -0.012 0.000 2.566 155 S HA 0.704 5.175 4.470 0.003 0.000 0.324 155 S C 0.283 174.866 174.600 -0.029 0.000 1.081 155 S CA -0.520 57.664 58.200 -0.027 0.000 1.105 155 S CB 0.864 64.043 63.200 -0.035 0.000 0.981 155 S HN 0.532 nan 8.310 nan 0.000 0.464 156 G N 2.820 111.602 108.800 -0.030 0.000 3.271 156 G HA2 0.235 4.197 3.960 0.003 0.000 0.174 156 G HA3 0.235 4.197 3.960 0.003 0.000 0.174 156 G C 0.234 175.105 174.900 -0.048 0.000 1.385 156 G CA -0.040 45.035 45.100 -0.042 0.000 0.979 156 G HN 0.613 nan 8.290 nan 0.000 0.610 157 D N -1.559 118.807 120.400 -0.056 0.000 2.262 157 D HA 0.140 4.781 4.640 0.003 0.000 0.212 157 D C 2.212 178.473 176.300 -0.066 0.000 0.964 157 D CA 1.413 55.373 54.000 -0.067 0.000 0.875 157 D CB 0.048 40.797 40.800 -0.085 0.000 0.996 157 D HN 0.356 nan 8.370 nan 0.000 0.497 158 G N -0.522 108.245 108.800 -0.054 0.000 2.724 158 G HA2 0.275 4.237 3.960 0.003 0.000 0.205 158 G HA3 0.275 4.237 3.960 0.003 0.000 0.205 158 G C -0.029 174.913 174.900 0.069 0.000 1.112 158 G CA 0.205 45.292 45.100 -0.021 0.000 0.793 158 G HN 0.197 nan 8.290 nan 0.000 0.526 159 V N 0.314 120.233 119.914 0.009 0.000 2.971 159 V HA 0.702 4.824 4.120 0.003 0.000 0.309 159 V C -1.387 174.637 176.094 -0.116 0.000 1.130 159 V CA -0.638 61.624 62.300 -0.064 0.000 0.964 159 V CB 2.434 34.218 31.823 -0.064 0.000 1.029 159 V HN 0.077 nan 8.190 nan 0.000 0.427 160 S N 3.752 119.325 115.700 -0.211 0.000 2.449 160 S HA 0.679 5.151 4.470 0.003 0.000 0.310 160 S C -1.119 173.306 174.600 -0.292 0.000 1.096 160 S CA -0.322 57.770 58.200 -0.180 0.000 1.095 160 S CB 0.890 64.000 63.200 -0.149 0.000 1.007 160 S HN 0.846 nan 8.310 nan 0.000 0.474 161 H N 0.984 120.024 119.070 -0.050 0.000 2.495 161 H HA 0.488 5.046 4.556 0.003 0.000 0.348 161 H C -0.044 175.252 175.328 -0.054 0.000 1.113 161 H CA -0.607 55.411 56.048 -0.050 0.000 1.195 161 H CB 1.428 31.166 29.762 -0.039 0.000 1.521 161 H HN 0.547 nan 8.280 nan 0.000 0.509 162 T N 0.864 115.461 114.554 0.073 0.000 2.770 162 T HA 0.487 4.839 4.350 0.003 0.000 0.297 162 T C -0.588 174.114 174.700 0.003 0.000 0.997 162 T CA -0.829 61.279 62.100 0.014 0.000 0.949 162 T CB 0.237 69.090 68.868 -0.024 0.000 0.941 162 T HN 0.221 nan 8.240 nan 0.000 0.457 163 V N 5.693 125.599 119.914 -0.014 0.000 2.325 163 V HA 0.393 4.515 4.120 0.003 0.000 0.280 163 V C -2.569 173.497 176.094 -0.047 0.000 1.016 163 V CA -2.182 60.095 62.300 -0.039 0.000 0.818 163 V CB 1.300 33.092 31.823 -0.052 0.000 1.019 163 V HN 0.713 nan 8.190 nan 0.000 0.434 164 P HA 0.424 nan 4.420 nan 0.000 0.282 164 P C -0.676 176.625 177.300 0.002 0.000 1.274 164 P CA 0.066 63.139 63.100 -0.044 0.000 0.770 164 P CB 0.602 32.255 31.700 -0.078 0.000 0.867 165 I N 3.987 124.574 120.570 0.028 0.000 2.389 165 I HA 0.338 4.510 4.170 0.003 0.000 0.288 165 I C -0.578 175.624 176.117 0.143 0.000 0.999 165 I CA -0.919 60.424 61.300 0.072 0.000 1.129 165 I CB 1.458 39.457 38.000 -0.002 0.000 1.288 165 I HN 0.302 nan 8.210 nan 0.000 0.444 166 Y N 5.820 126.186 120.300 0.110 0.000 2.356 166 Y HA 0.258 4.810 4.550 0.003 0.000 0.334 166 Y C 0.487 176.518 175.900 0.218 0.000 0.958 166 Y CA -0.427 57.759 58.100 0.144 0.000 1.196 166 Y CB 0.711 39.256 38.460 0.141 0.000 1.137 166 Y HN 0.597 nan 8.280 nan 0.000 0.485 167 E N 4.542 124.704 120.200 -0.062 0.000 2.294 167 E HA -0.290 4.062 4.350 0.003 0.000 0.228 167 E C 1.088 177.717 176.600 0.049 0.000 1.253 167 E CA 1.422 57.829 56.400 0.013 0.000 0.716 167 E CB -1.371 28.367 29.700 0.062 0.000 1.184 167 E HN 1.220 nan 8.360 nan 0.000 0.374 168 G N -1.145 107.702 108.800 0.078 0.000 2.234 168 G HA2 -0.350 3.611 3.960 0.003 0.000 0.235 168 G HA3 -0.350 3.611 3.960 0.003 0.000 0.235 168 G C -0.029 174.840 174.900 -0.051 0.000 0.997 168 G CA 0.159 45.282 45.100 0.038 0.000 0.623 168 G HN 0.267 nan 8.290 nan 0.000 0.514 169 Y N 2.030 122.450 120.300 0.200 0.000 2.404 169 Y HA 0.614 5.165 4.550 0.003 0.000 0.344 169 Y C 0.967 176.935 175.900 0.113 0.000 0.995 169 Y CA -0.258 57.947 58.100 0.174 0.000 1.201 169 Y CB 1.135 39.703 38.460 0.179 0.000 1.151 169 Y HN 0.461 nan 8.280 nan 0.000 0.517 170 A N 5.098 128.035 122.820 0.194 0.000 2.488 170 A HA 0.374 4.696 4.320 0.003 0.000 0.249 170 A C -0.324 177.325 177.584 0.108 0.000 1.083 170 A CA -0.497 51.598 52.037 0.097 0.000 0.768 170 A CB -0.073 18.946 19.000 0.032 0.000 1.017 170 A HN 0.871 nan 8.150 nan 0.000 0.496 171 L N 4.932 126.180 121.223 0.041 0.000 2.302 171 L HA 0.233 4.575 4.340 0.003 0.000 0.285 171 L C -1.637 175.179 176.870 -0.090 0.000 1.090 171 L CA -1.584 53.253 54.840 -0.006 0.000 0.866 171 L CB 1.193 43.206 42.059 -0.077 0.000 1.244 171 L HN 0.538 nan 8.230 nan 0.000 0.435 172 P HA -0.207 nan 4.420 nan 0.000 0.216 172 P C 1.397 178.693 177.300 -0.007 0.000 1.150 172 P CA 1.295 64.402 63.100 0.011 0.000 0.837 172 P CB -0.077 31.659 31.700 0.060 0.000 0.786 173 H N -0.980 118.085 119.070 -0.010 0.000 2.521 173 H HA 0.190 4.748 4.556 0.003 0.000 0.286 173 H C 1.191 176.507 175.328 -0.021 0.000 1.034 173 H CA 1.409 57.446 56.048 -0.018 0.000 1.278 173 H CB -0.406 29.338 29.762 -0.029 0.000 1.386 173 H HN 0.067 nan 8.280 nan 0.000 0.567 174 A N 1.205 123.670 122.820 -0.592 0.000 2.390 174 A HA 0.299 4.621 4.320 0.003 0.000 0.232 174 A C 0.972 178.435 177.584 -0.201 0.000 1.233 174 A CA -0.514 51.267 52.037 -0.427 0.000 0.907 174 A CB 0.070 18.730 19.000 -0.566 0.000 0.967 174 A HN 0.220 nan 8.150 nan 0.000 0.512 175 I N 1.339 121.827 120.570 -0.136 0.000 2.496 175 I HA 0.192 4.364 4.170 0.003 0.000 0.285 175 I C -0.489 175.623 176.117 -0.008 0.000 1.080 175 I CA 0.328 61.597 61.300 -0.051 0.000 1.404 175 I CB 0.873 38.855 38.000 -0.030 0.000 1.403 175 I HN 0.134 nan 8.210 nan 0.000 0.539 176 L N 6.912 128.145 121.223 0.016 0.000 2.362 176 L HA 0.585 4.927 4.340 0.003 0.000 0.271 176 L C -0.154 176.730 176.870 0.023 0.000 1.002 176 L CA -0.700 54.143 54.840 0.006 0.000 0.818 176 L CB 2.016 44.052 42.059 -0.038 0.000 1.298 176 L HN 0.565 nan 8.230 nan 0.000 0.420 177 R N 2.875 123.349 120.500 -0.043 0.000 2.494 177 R HA 0.689 5.030 4.340 0.003 0.000 0.305 177 R C -1.831 174.342 176.300 -0.211 0.000 0.959 177 R CA -0.728 55.250 56.100 -0.204 0.000 0.864 177 R CB 1.772 31.988 30.300 -0.141 0.000 1.159 177 R HN 0.462 nan 8.270 nan 0.000 0.446 178 L N 3.971 125.030 121.223 -0.275 0.000 2.404 178 L HA 0.379 4.721 4.340 0.003 0.000 0.272 178 L C -1.265 175.467 176.870 -0.229 0.000 0.980 178 L CA -0.300 54.412 54.840 -0.213 0.000 0.836 178 L CB 1.937 43.891 42.059 -0.175 0.000 1.238 178 L HN 0.611 nan 8.230 nan 0.000 0.408 179 D N 5.980 126.245 120.400 -0.226 0.000 2.934 179 D HA 0.233 4.874 4.640 0.003 0.000 0.237 179 D C -0.643 175.577 176.300 -0.133 0.000 1.158 179 D CA 0.763 54.628 54.000 -0.224 0.000 0.971 179 D CB -0.116 40.452 40.800 -0.386 0.000 1.123 179 D HN 0.410 nan 8.370 nan 0.000 0.467 180 L N 0.551 121.700 121.223 -0.123 0.000 2.491 180 L HA 0.628 4.969 4.340 0.003 0.000 0.267 180 L C -1.016 175.797 176.870 -0.095 0.000 0.971 180 L CA -0.265 54.512 54.840 -0.106 0.000 0.857 180 L CB 1.077 43.055 42.059 -0.134 0.000 1.226 180 L HN 0.155 nan 8.230 nan 0.000 0.408 181 A N 2.783 125.566 122.820 -0.062 0.000 3.065 181 A HA 0.695 5.016 4.320 0.003 0.000 0.293 181 A C 0.870 178.443 177.584 -0.017 0.000 1.213 181 A CA 0.145 52.157 52.037 -0.043 0.000 0.667 181 A CB 0.127 19.103 19.000 -0.040 0.000 1.412 181 A HN 0.691 nan 8.150 nan 0.000 0.601 182 G N -0.179 108.617 108.800 -0.007 0.000 2.476 182 G HA2 -0.248 3.714 3.960 0.003 0.000 0.218 182 G HA3 -0.248 3.714 3.960 0.003 0.000 0.218 182 G C 1.456 176.350 174.900 -0.010 0.000 1.164 182 G CA 1.831 46.936 45.100 0.008 0.000 0.768 182 G HN 0.871 nan 8.290 nan 0.000 0.560 183 R N 1.115 121.591 120.500 -0.041 0.000 2.091 183 R HA -0.088 4.253 4.340 0.003 0.000 0.238 183 R C 2.048 178.328 176.300 -0.032 0.000 1.136 183 R CA 2.194 58.260 56.100 -0.058 0.000 0.959 183 R CB -0.677 29.562 30.300 -0.101 0.000 0.856 183 R HN 0.358 nan 8.270 nan 0.000 0.437 184 D N 0.094 120.481 120.400 -0.022 0.000 2.178 184 D HA -0.125 4.517 4.640 0.003 0.000 0.202 184 D C 1.896 178.215 176.300 0.032 0.000 0.974 184 D CA 1.401 55.397 54.000 -0.007 0.000 0.841 184 D CB 0.045 40.827 40.800 -0.031 0.000 0.953 184 D HN 0.331 nan 8.370 nan 0.000 0.478 185 L N 0.738 121.983 121.223 0.037 0.000 2.131 185 L HA -0.081 4.261 4.340 0.003 0.000 0.206 185 L C 2.586 179.510 176.870 0.089 0.000 1.087 185 L CA 0.829 55.723 54.840 0.090 0.000 0.767 185 L CB -0.553 41.562 42.059 0.093 0.000 0.917 185 L HN -0.041 nan 8.230 nan 0.000 0.441 186 T N -0.671 113.902 114.554 0.032 0.000 2.746 186 T HA -0.172 4.179 4.350 0.003 0.000 0.267 186 T C 1.408 176.090 174.700 -0.029 0.000 1.039 186 T CA 1.545 63.632 62.100 -0.022 0.000 1.142 186 T CB -0.211 68.628 68.868 -0.048 0.000 0.866 186 T HN 0.298 nan 8.240 nan 0.000 0.444 187 D N -0.029 120.376 120.400 0.007 0.000 2.144 187 D HA -0.057 4.584 4.640 0.003 0.000 0.200 187 D C 1.671 178.015 176.300 0.074 0.000 0.978 187 D CA 0.792 54.806 54.000 0.023 0.000 0.833 187 D CB -0.360 40.458 40.800 0.030 0.000 0.961 187 D HN 0.389 nan 8.370 nan 0.000 0.470 188 Y N 1.024 121.306 120.300 -0.030 0.000 2.242 188 Y HA -0.090 4.461 4.550 0.002 0.000 0.291 188 Y C 2.053 177.938 175.900 -0.025 0.000 1.137 188 Y CA 0.672 58.762 58.100 -0.017 0.000 1.181 188 Y CB -0.370 38.087 38.460 -0.004 0.000 0.989 188 Y HN -0.091 nan 8.280 nan 0.000 0.527 189 L N -0.167 120.995 121.223 -0.103 0.000 2.056 189 L HA -0.193 4.148 4.340 0.003 0.000 0.207 189 L C 2.340 179.090 176.870 -0.200 0.000 1.078 189 L CA 1.737 56.456 54.840 -0.201 0.000 0.749 189 L CB -0.702 41.270 42.059 -0.145 0.000 0.901 189 L HN 0.275 nan 8.230 nan 0.000 0.433 190 M N -0.766 118.734 119.600 -0.167 0.000 2.082 190 M HA -0.308 4.174 4.480 0.003 0.000 0.258 190 M C 2.377 178.680 176.300 0.006 0.000 1.069 190 M CA 2.115 57.349 55.300 -0.110 0.000 1.102 190 M CB -0.325 32.234 32.600 -0.067 0.000 1.336 190 M HN 0.231 nan 8.290 nan 0.000 0.404 191 K N 0.889 121.261 120.400 -0.047 0.000 2.025 191 K HA -0.164 4.157 4.320 0.003 0.000 0.207 191 K C 1.711 178.258 176.600 -0.089 0.000 1.049 191 K CA 1.614 57.878 56.287 -0.039 0.000 0.933 191 K CB -0.268 32.218 32.500 -0.024 0.000 0.714 191 K HN 0.533 nan 8.250 nan 0.000 0.438 192 I N -1.592 118.841 120.570 -0.229 0.000 2.617 192 I HA -0.126 4.045 4.170 0.003 0.000 0.256 192 I C 1.769 177.842 176.117 -0.074 0.000 1.167 192 I CA 0.818 61.984 61.300 -0.222 0.000 1.469 192 I CB -0.209 37.542 38.000 -0.415 0.000 1.098 192 I HN 0.033 nan 8.210 nan 0.000 0.436 193 L N 1.016 122.238 121.223 -0.002 0.000 2.156 193 L HA -0.074 4.268 4.340 0.003 0.000 0.208 193 L C 2.660 179.676 176.870 0.242 0.000 1.095 193 L CA 1.352 56.297 54.840 0.175 0.000 0.770 193 L CB -0.694 41.519 42.059 0.257 0.000 0.914 193 L HN 0.248 nan 8.230 nan 0.000 0.439 194 T N -0.672 113.990 114.554 0.181 0.000 2.746 194 T HA -0.196 4.156 4.350 0.003 0.000 0.267 194 T C 1.681 176.408 174.700 0.046 0.000 1.039 194 T CA 1.313 63.486 62.100 0.121 0.000 1.142 194 T CB -0.144 68.785 68.868 0.102 0.000 0.866 194 T HN 0.376 nan 8.240 nan 0.000 0.444 195 E N 0.701 120.913 120.200 0.020 0.000 2.204 195 E HA -0.151 4.201 4.350 0.003 0.000 0.195 195 E C 2.290 178.884 176.600 -0.011 0.000 0.990 195 E CA 0.873 57.268 56.400 -0.009 0.000 0.821 195 E CB -0.058 29.623 29.700 -0.031 0.000 0.750 195 E HN 0.463 nan 8.360 nan 0.000 0.477 196 R N -0.865 119.644 120.500 0.015 0.000 2.246 196 R HA 0.093 4.435 4.340 0.003 0.000 0.199 196 R C 1.304 177.567 176.300 -0.062 0.000 0.984 196 R CA 1.395 57.499 56.100 0.007 0.000 1.015 196 R CB 0.547 30.885 30.300 0.063 0.000 0.930 196 R HN 0.134 nan 8.270 nan 0.000 0.475 197 G N -1.136 107.614 108.800 -0.083 0.000 3.967 197 G HA2 -0.119 3.843 3.960 0.003 0.000 0.210 197 G HA3 -0.119 3.843 3.960 0.003 0.000 0.210 197 G C -0.590 174.154 174.900 -0.260 0.000 1.127 197 G CA -0.308 44.651 45.100 -0.236 0.000 0.887 197 G HN 0.143 nan 8.290 nan 0.000 0.367 198 Y N 1.771 122.021 120.300 -0.082 0.000 2.457 198 Y HA 0.576 5.127 4.550 0.002 0.000 0.341 198 Y C 0.980 176.698 175.900 -0.303 0.000 1.240 198 Y CA 0.714 58.676 58.100 -0.230 0.000 1.437 198 Y CB 1.242 39.538 38.460 -0.273 0.000 1.328 198 Y HN 0.138 nan 8.280 nan 0.000 0.588 199 S N 2.528 118.041 115.700 -0.311 0.000 2.498 199 S HA 0.584 5.056 4.470 0.003 0.000 0.317 199 S C -1.423 172.904 174.600 -0.454 0.000 1.090 199 S CA -0.666 57.381 58.200 -0.255 0.000 1.089 199 S CB -0.262 62.856 63.200 -0.136 0.000 0.997 199 S HN 0.449 nan 8.310 nan 0.000 0.470 200 F N 3.284 123.261 119.950 0.045 0.000 2.366 200 F HA 0.361 4.889 4.527 0.002 0.000 0.366 200 F C 1.368 177.178 175.800 0.018 0.000 1.096 200 F CA -0.626 57.389 58.000 0.026 0.000 1.060 200 F CB 2.009 41.014 39.000 0.009 0.000 1.282 200 F HN 0.658 nan 8.300 nan 0.000 0.450 201 T N -0.423 114.218 114.554 0.146 0.000 3.026 201 T HA 0.054 4.405 4.350 0.003 0.000 0.245 201 T C 0.977 175.726 174.700 0.082 0.000 1.004 201 T CA 0.739 62.892 62.100 0.089 0.000 1.069 201 T CB -0.033 68.861 68.868 0.044 0.000 1.005 201 T HN 0.526 nan 8.240 nan 0.000 0.472 202 T N 0.435 115.043 114.554 0.090 0.000 2.847 202 T HA 0.372 4.724 4.350 0.003 0.000 0.279 202 T C 1.552 176.296 174.700 0.074 0.000 0.984 202 T CA 0.242 62.384 62.100 0.071 0.000 0.988 202 T CB 1.100 70.005 68.868 0.061 0.000 1.040 202 T HN 0.259 nan 8.240 nan 0.000 0.528 203 T N -1.654 112.932 114.554 0.054 0.000 2.951 203 T HA -0.066 4.285 4.350 0.003 0.000 0.268 203 T C 1.551 176.277 174.700 0.043 0.000 1.073 203 T CA 1.030 63.157 62.100 0.045 0.000 1.134 203 T CB -0.570 68.322 68.868 0.040 0.000 0.884 203 T HN 0.841 nan 8.240 nan 0.000 0.479 204 E N 1.751 121.980 120.200 0.049 0.000 2.274 204 E HA -0.062 4.290 4.350 0.003 0.000 0.194 204 E C 1.934 178.578 176.600 0.073 0.000 0.996 204 E CA 1.067 57.497 56.400 0.051 0.000 0.840 204 E CB -0.396 29.332 29.700 0.048 0.000 0.772 204 E HN 0.628 nan 8.360 nan 0.000 0.491 205 E N 0.335 120.598 120.200 0.106 0.000 2.170 205 E HA -0.019 4.332 4.350 0.003 0.000 0.191 205 E C 2.039 178.679 176.600 0.067 0.000 0.981 205 E CA 0.318 56.829 56.400 0.186 0.000 0.830 205 E CB -0.013 29.884 29.700 0.327 0.000 0.775 205 E HN 0.230 nan 8.360 nan 0.000 0.470 206 R N 1.164 121.678 120.500 0.023 0.000 2.075 206 R HA -0.136 4.206 4.340 0.003 0.000 0.232 206 R C 1.554 177.803 176.300 -0.085 0.000 1.126 206 R CA 1.153 57.216 56.100 -0.061 0.000 0.963 206 R CB 0.113 30.400 30.300 -0.021 0.000 0.858 206 R HN 0.014 nan 8.270 nan 0.000 0.435 207 E N 0.538 120.718 120.200 -0.033 0.000 2.338 207 E HA -0.134 4.218 4.350 0.003 0.000 0.197 207 E C 1.888 178.463 176.600 -0.042 0.000 1.007 207 E CA 0.754 57.137 56.400 -0.029 0.000 0.849 207 E CB -0.004 29.699 29.700 0.004 0.000 0.774 207 E HN 0.513 nan 8.360 nan 0.000 0.506 208 I N -0.180 120.360 120.570 -0.050 0.000 2.339 208 I HA -0.179 3.993 4.170 0.003 0.000 0.245 208 I C 2.245 178.209 176.117 -0.255 0.000 1.096 208 I CA 0.420 61.682 61.300 -0.063 0.000 1.408 208 I CB -0.119 37.913 38.000 0.053 0.000 1.092 208 I HN -0.098 nan 8.210 nan 0.000 0.423 209 V N 1.589 121.275 119.914 -0.380 0.000 2.392 209 V HA -0.278 3.843 4.120 0.003 0.000 0.249 209 V C 2.667 178.570 176.094 -0.318 0.000 1.059 209 V CA 1.861 63.856 62.300 -0.508 0.000 1.051 209 V CB -0.943 30.484 31.823 -0.660 0.000 0.658 209 V HN 0.473 nan 8.190 nan 0.000 0.455 210 R N 0.604 120.975 120.500 -0.215 0.000 2.096 210 R HA -0.224 4.118 4.340 0.003 0.000 0.235 210 R C 1.949 178.165 176.300 -0.140 0.000 1.127 210 R CA 2.450 58.465 56.100 -0.141 0.000 0.968 210 R CB -0.692 29.551 30.300 -0.095 0.000 0.861 210 R HN 0.564 nan 8.270 nan 0.000 0.440 211 D N 0.169 120.476 120.400 -0.155 0.000 2.117 211 D HA -0.062 4.579 4.640 0.003 0.000 0.198 211 D C 2.125 178.276 176.300 -0.248 0.000 0.982 211 D CA 1.210 55.131 54.000 -0.132 0.000 0.828 211 D CB -0.032 40.745 40.800 -0.037 0.000 0.967 211 D HN 0.333 nan 8.370 nan 0.000 0.464 212 I N 0.391 120.676 120.570 -0.475 0.000 2.163 212 I HA -0.260 3.911 4.170 0.003 0.000 0.243 212 I C 2.499 178.476 176.117 -0.235 0.000 1.085 212 I CA 1.098 62.061 61.300 -0.561 0.000 1.347 212 I CB -0.321 37.302 38.000 -0.628 0.000 1.044 212 I HN 0.031 nan 8.210 nan 0.000 0.408 213 K N 1.174 121.474 120.400 -0.166 0.000 2.032 213 K HA -0.235 4.086 4.320 0.003 0.000 0.209 213 K C 1.908 178.508 176.600 -0.001 0.000 1.048 213 K CA 1.833 58.105 56.287 -0.024 0.000 0.927 213 K CB -0.056 32.441 32.500 -0.006 0.000 0.712 213 K HN 0.384 nan 8.250 nan 0.000 0.441 214 E N -0.357 119.795 120.200 -0.079 0.000 2.274 214 E HA -0.098 4.254 4.350 0.003 0.000 0.194 214 E C 1.822 178.389 176.600 -0.053 0.000 0.996 214 E CA 0.584 56.918 56.400 -0.110 0.000 0.840 214 E CB 0.308 29.946 29.700 -0.104 0.000 0.772 214 E HN 0.176 nan 8.360 nan 0.000 0.491 215 K N 0.057 120.447 120.400 -0.016 0.000 2.141 215 K HA 0.106 4.428 4.320 0.003 0.000 0.202 215 K C 2.034 178.680 176.600 0.077 0.000 1.045 215 K CA 0.599 56.910 56.287 0.040 0.000 0.971 215 K CB 0.220 32.776 32.500 0.092 0.000 0.795 215 K HN 0.136 nan 8.250 nan 0.000 0.459 216 L N 0.148 121.422 121.223 0.084 0.000 2.467 216 L HA 0.165 4.506 4.340 0.003 0.000 0.213 216 L C 0.854 177.871 176.870 0.245 0.000 1.053 216 L CA -0.246 54.679 54.840 0.142 0.000 0.847 216 L CB 0.111 42.236 42.059 0.111 0.000 1.075 216 L HN -0.079 nan 8.230 nan 0.000 0.479 217 C N 1.135 120.576 119.300 0.235 0.000 2.665 217 C HA 0.152 4.614 4.460 0.003 0.000 0.416 217 C C 0.107 175.389 174.990 0.487 0.000 1.305 217 C CA -0.254 58.953 59.018 0.314 0.000 1.903 217 C CB -1.300 26.635 27.740 0.324 0.000 2.704 217 C HN 0.381 nan 8.230 nan 0.000 0.629 218 Y N -0.800 119.655 120.300 0.258 0.000 2.638 218 Y HA 0.687 5.239 4.550 0.003 0.000 0.335 218 Y C -1.093 174.907 175.900 0.168 0.000 1.155 218 Y CA -1.404 56.839 58.100 0.238 0.000 1.046 218 Y CB 0.512 39.080 38.460 0.180 0.000 1.303 218 Y HN 0.273 nan 8.280 nan 0.000 0.460 219 V N 2.854 122.885 119.914 0.194 0.000 2.406 219 V HA 0.677 4.799 4.120 0.003 0.000 0.272 219 V C 0.466 176.597 176.094 0.062 0.000 1.043 219 V CA -0.329 61.995 62.300 0.041 0.000 0.915 219 V CB 0.575 32.450 31.823 0.086 0.000 0.988 219 V HN 0.991 nan 8.190 nan 0.000 0.466 220 A N 4.228 127.008 122.820 -0.068 0.000 2.401 220 A HA 0.446 4.767 4.320 0.003 0.000 0.259 220 A C 0.894 178.407 177.584 -0.119 0.000 1.103 220 A CA -0.304 51.677 52.037 -0.094 0.000 0.789 220 A CB 0.390 19.228 19.000 -0.270 0.000 1.035 220 A HN 0.886 nan 8.150 nan 0.000 0.491 221 L N 1.192 122.361 121.223 -0.090 0.000 2.027 221 L HA 0.026 4.368 4.340 0.003 0.000 0.206 221 L C 0.406 177.197 176.870 -0.133 0.000 1.074 221 L CA 2.081 56.852 54.840 -0.115 0.000 0.745 221 L CB -0.066 41.951 42.059 -0.071 0.000 0.898 221 L HN 0.739 nan 8.230 nan 0.000 0.433 222 D N -1.792 118.542 120.400 -0.111 0.000 2.462 222 D HA 0.067 4.709 4.640 0.003 0.000 0.245 222 D C 0.590 176.848 176.300 -0.070 0.000 1.122 222 D CA -0.485 53.466 54.000 -0.082 0.000 0.864 222 D CB 0.802 41.556 40.800 -0.076 0.000 1.098 222 D HN 0.087 nan 8.370 nan 0.000 0.541 223 F N 3.711 123.571 119.950 -0.149 0.000 2.102 223 F HA -0.090 4.438 4.527 0.001 0.000 0.298 223 F C 1.820 177.618 175.800 -0.004 0.000 1.105 223 F CA 1.448 59.401 58.000 -0.079 0.000 1.239 223 F CB 0.299 39.289 39.000 -0.017 0.000 0.991 223 F HN 0.384 nan 8.300 nan 0.000 0.474 224 E N 0.139 120.299 120.200 -0.067 0.000 2.110 224 E HA -0.285 4.066 4.350 0.003 0.000 0.193 224 E C 2.110 178.617 176.600 -0.156 0.000 0.988 224 E CA 1.497 57.818 56.400 -0.132 0.000 0.804 224 E CB -0.426 29.283 29.700 0.016 0.000 0.745 224 E HN 0.564 nan 8.360 nan 0.000 0.458 225 Q N 1.167 120.890 119.800 -0.129 0.000 2.079 225 Q HA -0.184 4.157 4.340 0.003 0.000 0.200 225 Q C 1.868 177.763 176.000 -0.175 0.000 0.974 225 Q CA 1.883 57.614 55.803 -0.121 0.000 0.840 225 Q CB -0.127 28.552 28.738 -0.097 0.000 0.898 225 Q HN 0.044 nan 8.270 nan 0.000 0.430 226 E N -0.874 119.148 120.200 -0.297 0.000 2.150 226 E HA -0.094 4.257 4.350 0.003 0.000 0.193 226 E C 1.656 178.086 176.600 -0.283 0.000 0.985 226 E CA 1.255 57.370 56.400 -0.476 0.000 0.814 226 E CB -0.021 29.068 29.700 -1.019 0.000 0.752 226 E HN 0.374 nan 8.360 nan 0.000 0.466 227 M N -0.342 119.132 119.600 -0.209 0.000 2.175 227 M HA -0.033 4.449 4.480 0.003 0.000 0.264 227 M C 2.221 178.510 176.300 -0.019 0.000 1.063 227 M CA 1.427 56.708 55.300 -0.031 0.000 1.119 227 M CB -0.940 31.504 32.600 -0.261 0.000 1.377 227 M HN 0.230 nan 8.290 nan 0.000 0.415 228 A N -0.264 122.518 122.820 -0.063 0.000 1.930 228 A HA -0.104 4.217 4.320 0.003 0.000 0.217 228 A C 2.247 179.822 177.584 -0.015 0.000 1.175 228 A CA 2.005 54.021 52.037 -0.035 0.000 0.627 228 A CB -0.962 18.012 19.000 -0.044 0.000 0.815 228 A HN 0.480 nan 8.150 nan 0.000 0.443 229 T N 0.339 114.879 114.554 -0.024 0.000 2.821 229 T HA 0.028 4.380 4.350 0.003 0.000 0.267 229 T C 2.111 176.837 174.700 0.043 0.000 1.046 229 T CA 1.375 63.473 62.100 -0.004 0.000 1.139 229 T CB -0.339 68.510 68.868 -0.032 0.000 0.871 229 T HN 0.554 nan 8.240 nan 0.000 0.454 230 A N 0.963 123.840 122.820 0.095 0.000 2.066 230 A HA 0.436 4.758 4.320 0.003 0.000 0.218 230 A C 2.371 180.000 177.584 0.075 0.000 1.157 230 A CA 1.224 53.343 52.037 0.137 0.000 0.670 230 A CB -0.562 18.591 19.000 0.255 0.000 0.804 230 A HN 0.489 nan 8.150 nan 0.000 0.453 231 A N -0.251 122.597 122.820 0.047 0.000 2.195 231 A HA 0.217 4.539 4.320 0.003 0.000 0.210 231 A C 2.113 179.708 177.584 0.018 0.000 1.165 231 A CA 1.338 53.390 52.037 0.025 0.000 0.806 231 A CB -0.283 18.724 19.000 0.012 0.000 0.847 231 A HN 0.767 nan 8.150 nan 0.000 0.482 232 S N -1.065 114.646 115.700 0.019 0.000 2.514 232 S HA 0.257 4.729 4.470 0.003 0.000 0.223 232 S C 0.767 175.377 174.600 0.017 0.000 1.046 232 S CA 0.629 58.837 58.200 0.013 0.000 0.914 232 S CB -0.259 62.945 63.200 0.006 0.000 0.807 232 S HN 0.931 nan 8.310 nan 0.000 0.497 233 S N 0.967 116.683 115.700 0.025 0.000 2.705 233 S HA 0.599 5.070 4.470 0.003 0.000 0.280 233 S C -0.007 174.617 174.600 0.041 0.000 1.174 233 S CA -0.009 58.207 58.200 0.028 0.000 0.823 233 S CB 1.142 64.355 63.200 0.022 0.000 1.162 233 S HN 0.506 nan 8.310 nan 0.000 0.487 234 S N -0.110 115.614 115.700 0.040 0.000 2.583 234 S HA 0.165 4.636 4.470 0.003 0.000 0.239 234 S C 1.370 176.003 174.600 0.056 0.000 0.966 234 S CA 0.270 58.501 58.200 0.052 0.000 0.973 234 S CB -0.712 62.515 63.200 0.045 0.000 0.794 234 S HN 1.056 nan 8.310 nan 0.000 0.463 235 S N 1.713 117.443 115.700 0.050 0.000 2.447 235 S HA 0.086 4.557 4.470 0.003 0.000 0.233 235 S C 1.400 176.035 174.600 0.058 0.000 1.006 235 S CA 0.465 58.690 58.200 0.042 0.000 0.957 235 S CB -0.705 62.511 63.200 0.026 0.000 0.773 235 S HN 0.600 nan 8.310 nan 0.000 0.507 236 L N 0.692 121.975 121.223 0.099 0.000 2.607 236 L HA 0.328 4.670 4.340 0.003 0.000 0.228 236 L C 0.607 177.582 176.870 0.176 0.000 1.123 236 L CA 0.001 54.935 54.840 0.156 0.000 0.890 236 L CB -0.142 42.077 42.059 0.267 0.000 1.103 236 L HN 0.269 nan 8.230 nan 0.000 0.468 237 E N 1.304 121.580 120.200 0.127 0.000 2.354 237 E HA 0.227 4.578 4.350 0.003 0.000 0.269 237 E C -0.318 176.345 176.600 0.104 0.000 1.036 237 E CA 0.000 56.470 56.400 0.117 0.000 0.876 237 E CB 0.956 30.711 29.700 0.092 0.000 1.009 237 E HN -0.059 nan 8.360 nan 0.000 0.416 238 K N 1.082 121.549 120.400 0.111 0.000 2.426 238 K HA 0.409 4.730 4.320 0.003 0.000 0.251 238 K C -1.039 175.625 176.600 0.107 0.000 0.941 238 K CA -0.758 55.591 56.287 0.103 0.000 0.808 238 K CB 2.283 34.853 32.500 0.117 0.000 1.265 238 K HN 0.284 nan 8.250 nan 0.000 0.432 239 S N 1.545 117.305 115.700 0.100 0.000 2.433 239 S HA 0.298 4.770 4.470 0.003 0.000 0.310 239 S C -1.105 173.574 174.600 0.131 0.000 1.097 239 S CA -0.583 57.678 58.200 0.103 0.000 1.103 239 S CB 0.300 63.540 63.200 0.068 0.000 0.992 239 S HN 0.452 nan 8.310 nan 0.000 0.469 240 Y N 2.951 123.257 120.300 0.010 0.000 2.353 240 Y HA 0.342 4.894 4.550 0.003 0.000 0.340 240 Y C 0.184 176.087 175.900 0.004 0.000 0.972 240 Y CA -0.616 57.485 58.100 0.002 0.000 1.157 240 Y CB 0.588 39.038 38.460 -0.015 0.000 1.157 240 Y HN 0.612 nan 8.280 nan 0.000 0.495 241 E N 6.351 126.278 120.200 -0.454 0.000 2.259 241 E HA 0.288 4.640 4.350 0.003 0.000 0.281 241 E C -1.025 175.294 176.600 -0.469 0.000 1.027 241 E CA -0.430 55.772 56.400 -0.330 0.000 0.838 241 E CB 0.790 30.360 29.700 -0.217 0.000 1.066 241 E HN 0.782 nan 8.360 nan 0.000 0.401 242 L N 3.861 124.973 121.223 -0.185 0.000 2.439 242 L HA 0.152 4.493 4.340 0.003 0.000 0.259 242 L C 1.571 178.398 176.870 -0.071 0.000 1.129 242 L CA -0.242 54.550 54.840 -0.081 0.000 0.803 242 L CB 0.659 42.743 42.059 0.042 0.000 1.161 242 L HN 0.603 nan 8.230 nan 0.000 0.462 243 K N -0.002 120.384 120.400 -0.024 0.000 2.152 243 K HA -0.179 4.143 4.320 0.003 0.000 0.206 243 K C 1.023 177.617 176.600 -0.010 0.000 1.048 243 K CA 1.661 57.938 56.287 -0.016 0.000 0.933 243 K CB -0.350 32.155 32.500 0.010 0.000 0.721 243 K HN 0.712 nan 8.250 nan 0.000 0.447 244 D N -0.694 119.707 120.400 0.002 0.000 2.355 244 D HA 0.010 4.652 4.640 0.003 0.000 0.218 244 D C 1.297 177.595 176.300 -0.003 0.000 1.004 244 D CA 0.916 54.918 54.000 0.004 0.000 0.880 244 D CB 0.456 41.264 40.800 0.014 0.000 0.911 244 D HN 0.441 nan 8.370 nan 0.000 0.528 245 G N 0.840 109.632 108.800 -0.013 0.000 2.307 245 G HA2 -0.278 3.684 3.960 0.003 0.000 0.210 245 G HA3 -0.278 3.684 3.960 0.003 0.000 0.210 245 G C 0.191 175.085 174.900 -0.010 0.000 1.005 245 G CA 0.074 45.164 45.100 -0.017 0.000 0.634 245 G HN 0.514 nan 8.290 nan 0.000 0.496 246 Q N 1.087 120.892 119.800 0.008 0.000 2.300 246 Q HA 0.432 4.774 4.340 0.003 0.000 0.280 246 Q C -0.170 175.849 176.000 0.031 0.000 1.033 246 Q CA 0.155 55.975 55.803 0.028 0.000 0.903 246 Q CB 0.733 29.498 28.738 0.046 0.000 1.195 246 Q HN 0.304 nan 8.270 nan 0.000 0.386 247 V N 6.568 126.510 119.914 0.046 0.000 2.435 247 V HA 0.403 4.525 4.120 0.003 0.000 0.290 247 V C 0.072 176.229 176.094 0.106 0.000 1.030 247 V CA -0.666 61.664 62.300 0.051 0.000 0.881 247 V CB 1.187 33.032 31.823 0.037 0.000 0.983 247 V HN 0.753 nan 8.190 nan 0.000 0.445 248 I N 1.563 122.197 120.570 0.106 0.000 2.493 248 I HA 0.776 4.947 4.170 0.003 0.000 0.298 248 I C -0.143 176.031 176.117 0.095 0.000 0.998 248 I CA 0.005 61.348 61.300 0.072 0.000 1.137 248 I CB 2.250 40.111 38.000 -0.231 0.000 1.310 248 I HN 0.472 nan 8.210 nan 0.000 0.445 249 T N 7.300 121.945 114.554 0.152 0.000 2.797 249 T HA 0.571 4.923 4.350 0.003 0.000 0.279 249 T C -0.562 174.214 174.700 0.127 0.000 0.991 249 T CA -0.313 61.870 62.100 0.139 0.000 0.979 249 T CB 1.312 70.266 68.868 0.144 0.000 0.943 249 T HN 0.613 nan 8.240 nan 0.000 0.444 250 I N 2.325 122.950 120.570 0.092 0.000 2.466 250 I HA 0.660 4.832 4.170 0.003 0.000 0.289 250 I C 0.535 176.698 176.117 0.076 0.000 1.026 250 I CA -0.297 61.042 61.300 0.065 0.000 1.078 250 I CB 1.255 39.268 38.000 0.022 0.000 1.249 250 I HN 0.749 nan 8.210 nan 0.000 0.429 251 G N 4.427 113.257 108.800 0.050 0.000 2.968 251 G HA2 -0.010 3.952 3.960 0.003 0.000 0.206 251 G HA3 -0.010 3.952 3.960 0.003 0.000 0.206 251 G C 0.694 175.589 174.900 -0.008 0.000 2.051 251 G CA 0.435 45.571 45.100 0.059 0.000 0.773 251 G HN 0.664 nan 8.290 nan 0.000 0.741 252 N N 1.079 119.696 118.700 -0.139 0.000 2.512 252 N HA -0.004 4.738 4.740 0.003 0.000 0.183 252 N C 1.441 176.484 175.510 -0.778 0.000 1.073 252 N CA 1.335 54.023 53.050 -0.604 0.000 0.911 252 N CB -0.250 37.980 38.487 -0.428 0.000 0.964 252 N HN 0.437 nan 8.380 nan 0.000 0.447 253 E N 0.690 120.681 120.200 -0.349 0.000 2.204 253 E HA -0.050 4.301 4.350 0.003 0.000 0.195 253 E C 1.800 178.261 176.600 -0.233 0.000 0.990 253 E CA 0.724 56.969 56.400 -0.259 0.000 0.821 253 E CB -0.132 29.478 29.700 -0.151 0.000 0.750 253 E HN 0.428 nan 8.360 nan 0.000 0.477 254 R N -0.204 120.181 120.500 -0.191 0.000 2.091 254 R HA -0.150 4.192 4.340 0.003 0.000 0.238 254 R C 1.883 178.083 176.300 -0.166 0.000 1.136 254 R CA 1.853 57.926 56.100 -0.045 0.000 0.959 254 R CB -0.332 30.095 30.300 0.211 0.000 0.856 254 R HN 0.414 nan 8.270 nan 0.000 0.437 255 F N -1.940 117.838 119.950 -0.286 0.000 2.717 255 F HA 0.360 4.888 4.527 0.002 0.000 0.297 255 F C 1.793 177.583 175.800 -0.016 0.000 1.113 255 F CA -0.528 57.245 58.000 -0.378 0.000 1.319 255 F CB -0.154 38.448 39.000 -0.664 0.000 1.097 255 F HN -0.329 nan 8.300 nan 0.000 0.595 256 R N 0.182 120.557 120.500 -0.208 0.000 2.115 256 R HA -0.107 4.234 4.340 0.003 0.000 0.230 256 R C 2.332 178.783 176.300 0.251 0.000 1.111 256 R CA 1.329 57.545 56.100 0.194 0.000 0.976 256 R CB -0.874 29.485 30.300 0.098 0.000 0.870 256 R HN 0.584 nan 8.270 nan 0.000 0.445 257 C N 1.490 120.842 119.300 0.086 0.000 2.455 257 C HA 0.012 4.474 4.460 0.003 0.000 0.281 257 C C -0.601 174.403 174.990 0.024 0.000 1.237 257 C CA 0.638 59.751 59.018 0.159 0.000 1.726 257 C CB -0.915 26.843 27.740 0.030 0.000 2.068 257 C HN 0.290 nan 8.230 nan 0.000 0.466 258 P HA -0.006 nan 4.420 nan 0.000 0.242 258 P C 0.969 178.144 177.300 -0.209 0.000 1.197 258 P CA 1.237 64.084 63.100 -0.423 0.000 0.765 258 P CB -0.271 30.852 31.700 -0.961 0.000 0.936 259 E N 1.518 121.618 120.200 -0.166 0.000 2.204 259 E HA -0.116 4.236 4.350 0.003 0.000 0.194 259 E C 2.023 178.317 176.600 -0.510 0.000 0.989 259 E CA 1.211 57.416 56.400 -0.325 0.000 0.824 259 E CB -1.099 28.239 29.700 -0.603 0.000 0.756 259 E HN 0.113 nan 8.360 nan 0.000 0.477 260 A N 0.301 122.857 122.820 -0.441 0.000 2.076 260 A HA -0.141 4.181 4.320 0.003 0.000 0.220 260 A C 2.121 179.495 177.584 -0.350 0.000 1.160 260 A CA 1.181 52.940 52.037 -0.464 0.000 0.653 260 A CB -0.644 18.100 19.000 -0.427 0.000 0.801 260 A HN 0.366 nan 8.150 nan 0.000 0.455 261 L N -2.429 118.606 121.223 -0.312 0.000 2.141 261 L HA -0.119 4.222 4.340 0.003 0.000 0.209 261 L C 2.056 178.625 176.870 -0.501 0.000 1.094 261 L CA 1.151 55.751 54.840 -0.401 0.000 0.763 261 L CB -0.336 41.425 42.059 -0.496 0.000 0.908 261 L HN 0.454 nan 8.230 nan 0.000 0.437 262 F N -1.140 118.646 119.950 -0.274 0.000 2.656 262 F HA 0.104 4.632 4.527 0.002 0.000 0.291 262 F C 0.943 176.610 175.800 -0.222 0.000 1.122 262 F CA 0.060 57.923 58.000 -0.228 0.000 1.427 262 F CB 0.309 39.057 39.000 -0.420 0.000 1.125 262 F HN -0.029 nan 8.300 nan 0.000 0.583 263 Q N 0.570 120.205 119.800 -0.275 0.000 2.932 263 Q HA 0.207 4.549 4.340 0.003 0.000 0.248 263 Q C -2.162 173.660 176.000 -0.297 0.000 0.982 263 Q CA -1.641 53.965 55.803 -0.328 0.000 0.730 263 Q CB 1.304 29.667 28.738 -0.626 0.000 1.249 263 Q HN -0.013 nan 8.270 nan 0.000 0.476 264 P HA -0.206 nan 4.420 nan 0.000 0.223 264 P C 1.469 178.725 177.300 -0.073 0.000 1.144 264 P CA 1.160 64.176 63.100 -0.141 0.000 0.783 264 P CB 0.320 31.953 31.700 -0.113 0.000 0.771 265 S N -1.412 114.282 115.700 -0.010 0.000 2.419 265 S HA -0.183 4.289 4.470 0.003 0.000 0.235 265 S C 1.737 176.425 174.600 0.147 0.000 1.019 265 S CA 1.002 59.244 58.200 0.070 0.000 0.982 265 S CB -1.234 62.031 63.200 0.108 0.000 0.789 265 S HN 0.106 nan 8.310 nan 0.000 0.490 266 F N 0.656 120.495 119.950 -0.185 0.000 2.250 266 F HA 0.009 4.537 4.527 0.003 0.000 0.301 266 F C 1.680 177.283 175.800 -0.327 0.000 1.077 266 F CA 0.638 58.487 58.000 -0.252 0.000 1.348 266 F CB 0.005 38.757 39.000 -0.414 0.000 1.040 266 F HN 0.233 nan 8.300 nan 0.000 0.509 267 L N -0.875 120.272 121.223 -0.128 0.000 2.640 267 L HA 0.302 4.644 4.340 0.003 0.000 0.230 267 L C 1.386 178.226 176.870 -0.051 0.000 1.123 267 L CA 0.387 55.142 54.840 -0.142 0.000 0.900 267 L CB -0.033 41.917 42.059 -0.182 0.000 1.146 267 L HN 0.235 nan 8.230 nan 0.000 0.484 268 G N 0.555 109.340 108.800 -0.026 0.000 2.149 268 G HA2 -0.276 3.686 3.960 0.003 0.000 0.235 268 G HA3 -0.276 3.686 3.960 0.003 0.000 0.235 268 G C 0.110 174.997 174.900 -0.022 0.000 1.018 268 G CA -0.089 45.003 45.100 -0.013 0.000 0.728 268 G HN 0.221 nan 8.290 nan 0.000 0.508 269 M N 0.345 119.924 119.600 -0.034 0.000 2.363 269 M HA 0.323 4.805 4.480 0.003 0.000 0.343 269 M C 0.130 176.410 176.300 -0.034 0.000 1.165 269 M CA -0.470 54.804 55.300 -0.044 0.000 1.046 269 M CB 1.107 33.666 32.600 -0.068 0.000 1.648 269 M HN -0.029 nan 8.290 nan 0.000 0.452 270 E N 2.638 122.817 120.200 -0.034 0.000 2.201 270 E HA 0.448 4.800 4.350 0.003 0.000 0.272 270 E C -1.006 175.571 176.600 -0.038 0.000 1.228 270 E CA -0.177 56.206 56.400 -0.028 0.000 1.305 270 E CB 0.275 29.962 29.700 -0.021 0.000 1.381 270 E HN 0.639 nan 8.360 nan 0.000 0.475 271 A N 0.575 123.367 122.820 -0.047 0.000 2.556 271 A HA 0.496 4.818 4.320 0.003 0.000 0.294 271 A C -0.279 177.269 177.584 -0.060 0.000 1.091 271 A CA -0.691 51.310 52.037 -0.060 0.000 0.704 271 A CB 1.053 20.005 19.000 -0.080 0.000 1.300 271 A HN 0.433 nan 8.150 nan 0.000 0.406 272 C N 1.059 120.318 119.300 -0.069 0.000 2.652 272 C HA 0.574 5.035 4.460 0.003 0.000 0.412 272 C C 1.590 176.521 174.990 -0.098 0.000 1.294 272 C CA 0.204 59.172 59.018 -0.084 0.000 2.127 272 C CB 0.003 27.684 27.740 -0.098 0.000 2.691 272 C HN 1.053 nan 8.230 nan 0.000 0.615 273 G N 1.539 110.298 108.800 -0.069 0.000 2.667 273 G HA2 0.325 4.287 3.960 0.003 0.000 0.250 273 G HA3 0.325 4.287 3.960 0.003 0.000 0.250 273 G C 0.980 175.837 174.900 -0.073 0.000 1.212 273 G CA -0.250 44.846 45.100 -0.006 0.000 0.874 273 G HN 0.925 nan 8.290 nan 0.000 0.561 274 I N -1.750 118.720 120.570 -0.167 0.000 2.423 274 I HA -0.194 3.977 4.170 0.003 0.000 0.254 274 I C 2.194 178.287 176.117 -0.040 0.000 1.151 274 I CA 2.119 63.310 61.300 -0.183 0.000 1.421 274 I CB -0.800 37.001 38.000 -0.331 0.000 1.079 274 I HN 0.780 nan 8.210 nan 0.000 0.431 275 H N 0.430 119.447 119.070 -0.087 0.000 2.333 275 H HA -0.012 4.545 4.556 0.002 0.000 0.302 275 H C 2.137 177.528 175.328 0.104 0.000 1.075 275 H CA 1.237 57.337 56.048 0.087 0.000 1.348 275 H CB -0.408 29.502 29.762 0.247 0.000 1.393 275 H HN 0.435 nan 8.280 nan 0.000 0.509 276 E N 0.365 120.201 120.200 -0.607 0.000 2.216 276 E HA -0.087 4.264 4.350 0.003 0.000 0.192 276 E C 1.560 178.120 176.600 -0.067 0.000 0.988 276 E CA 1.089 57.303 56.400 -0.309 0.000 0.834 276 E CB 0.189 29.627 29.700 -0.437 0.000 0.772 276 E HN 0.583 nan 8.360 nan 0.000 0.479 277 T N -0.026 114.465 114.554 -0.105 0.000 2.777 277 T HA -0.109 4.242 4.350 0.003 0.000 0.266 277 T C 1.838 176.517 174.700 -0.035 0.000 1.040 277 T CA 1.598 63.659 62.100 -0.065 0.000 1.141 277 T CB -0.331 68.485 68.868 -0.087 0.000 0.868 277 T HN 0.175 nan 8.240 nan 0.000 0.444 278 T N 1.155 115.706 114.554 -0.006 0.000 2.708 278 T HA -0.105 4.247 4.350 0.003 0.000 0.266 278 T C 1.630 176.345 174.700 0.025 0.000 1.037 278 T CA 1.260 63.367 62.100 0.011 0.000 1.146 278 T CB -0.525 68.374 68.868 0.052 0.000 0.865 278 T HN 0.475 nan 8.240 nan 0.000 0.435 279 Y N 2.974 123.258 120.300 -0.026 0.000 2.097 279 Y HA -0.207 4.344 4.550 0.003 0.000 0.282 279 Y C 2.193 178.078 175.900 -0.026 0.000 1.152 279 Y CA 1.417 59.521 58.100 0.007 0.000 1.136 279 Y CB -0.661 37.826 38.460 0.045 0.000 0.975 279 Y HN 0.084 nan 8.280 nan 0.000 0.498 280 N N -0.150 118.470 118.700 -0.134 0.000 2.205 280 N HA -0.176 4.565 4.740 0.003 0.000 0.186 280 N C 2.016 177.401 175.510 -0.209 0.000 1.015 280 N CA 1.557 54.480 53.050 -0.212 0.000 0.862 280 N CB -0.528 37.919 38.487 -0.067 0.000 0.986 280 N HN 0.352 nan 8.380 nan 0.000 0.429 281 S N 0.671 116.273 115.700 -0.162 0.000 2.371 281 S HA 0.091 4.562 4.470 0.003 0.000 0.224 281 S C 2.027 176.510 174.600 -0.195 0.000 1.029 281 S CA 0.418 58.525 58.200 -0.154 0.000 0.978 281 S CB -0.046 63.084 63.200 -0.117 0.000 0.833 281 S HN 0.264 nan 8.310 nan 0.000 0.466 282 I N 1.361 121.781 120.570 -0.249 0.000 2.286 282 I HA -0.165 4.007 4.170 0.003 0.000 0.248 282 I C 1.966 177.924 176.117 -0.265 0.000 1.115 282 I CA 0.920 62.033 61.300 -0.311 0.000 1.392 282 I CB -0.265 37.408 38.000 -0.545 0.000 1.065 282 I HN 0.278 nan 8.210 nan 0.000 0.418 283 M N 0.061 119.469 119.600 -0.320 0.000 2.619 283 M HA -0.059 4.422 4.480 0.003 0.000 0.251 283 M C 1.768 177.988 176.300 -0.134 0.000 1.106 283 M CA 1.302 56.448 55.300 -0.257 0.000 1.086 283 M CB -0.778 31.567 32.600 -0.424 0.000 1.465 283 M HN 0.172 nan 8.290 nan 0.000 0.506 284 K N -0.894 119.438 120.400 -0.113 0.000 2.379 284 K HA 0.094 4.416 4.320 0.003 0.000 0.194 284 K C 0.636 177.280 176.600 0.074 0.000 1.031 284 K CA -0.089 56.185 56.287 -0.022 0.000 1.037 284 K CB 0.413 32.886 32.500 -0.045 0.000 0.824 284 K HN 0.253 nan 8.250 nan 0.000 0.516 285 C N 1.280 120.584 119.300 0.008 0.000 2.470 285 C HA 0.132 4.594 4.460 0.003 0.000 0.350 285 C C 0.675 175.703 174.990 0.063 0.000 1.341 285 C CA -1.131 57.929 59.018 0.070 0.000 2.440 285 C CB 0.483 28.217 27.740 -0.011 0.000 2.295 285 C HN 0.398 nan 8.230 nan 0.000 0.645 286 D N 0.130 120.564 120.400 0.057 0.000 2.455 286 D HA 0.011 4.653 4.640 0.003 0.000 0.241 286 D C 0.904 177.221 176.300 0.028 0.000 1.138 286 D CA 0.188 54.200 54.000 0.020 0.000 0.877 286 D CB 0.904 41.699 40.800 -0.009 0.000 1.187 286 D HN 0.321 nan 8.370 nan 0.000 0.451 287 V N 3.209 123.139 119.914 0.025 0.000 2.546 287 V HA -0.251 3.870 4.120 0.003 0.000 0.254 287 V C 1.091 177.220 176.094 0.058 0.000 1.076 287 V CA 2.199 64.524 62.300 0.041 0.000 1.087 287 V CB -0.358 31.487 31.823 0.036 0.000 0.674 287 V HN 0.616 nan 8.190 nan 0.000 0.470 288 D N -0.870 119.562 120.400 0.053 0.000 2.340 288 D HA 0.085 4.726 4.640 0.003 0.000 0.220 288 D C 1.536 177.894 176.300 0.097 0.000 1.039 288 D CA 0.956 54.997 54.000 0.068 0.000 0.866 288 D CB 0.070 40.903 40.800 0.056 0.000 0.913 288 D HN 0.761 nan 8.370 nan 0.000 0.523 289 I N -3.812 116.819 120.570 0.101 0.000 4.288 289 I HA 0.241 4.413 4.170 0.003 0.000 0.331 289 I C 1.629 177.799 176.117 0.088 0.000 1.322 289 I CA -0.347 61.033 61.300 0.134 0.000 1.149 289 I CB 0.282 38.408 38.000 0.211 0.000 1.112 289 I HN -0.251 nan 8.210 nan 0.000 0.403 290 R N 2.284 122.825 120.500 0.068 0.000 2.091 290 R HA -0.066 4.275 4.340 0.003 0.000 0.238 290 R C 1.920 178.306 176.300 0.143 0.000 1.136 290 R CA 1.613 57.727 56.100 0.024 0.000 0.959 290 R CB -0.382 29.966 30.300 0.081 0.000 0.856 290 R HN 0.401 nan 8.270 nan 0.000 0.437 291 K N 0.280 120.805 120.400 0.208 0.000 2.280 291 K HA -0.112 4.210 4.320 0.003 0.000 0.202 291 K C 1.173 177.872 176.600 0.166 0.000 1.047 291 K CA 0.996 57.423 56.287 0.233 0.000 0.942 291 K CB 0.075 32.665 32.500 0.150 0.000 0.739 291 K HN 0.233 nan 8.250 nan 0.000 0.457 292 D N 0.687 121.154 120.400 0.111 0.000 2.240 292 D HA -0.015 4.627 4.640 0.003 0.000 0.206 292 D C 1.946 178.280 176.300 0.057 0.000 0.963 292 D CA 0.686 54.730 54.000 0.073 0.000 0.863 292 D CB 0.166 40.993 40.800 0.045 0.000 0.973 292 D HN 0.122 nan 8.370 nan 0.000 0.501 293 L N -0.087 121.150 121.223 0.024 0.000 2.056 293 L HA -0.161 4.180 4.340 0.003 0.000 0.207 293 L C 2.406 179.262 176.870 -0.023 0.000 1.078 293 L CA 0.885 55.698 54.840 -0.044 0.000 0.749 293 L CB -0.607 41.366 42.059 -0.144 0.000 0.901 293 L HN -0.010 nan 8.230 nan 0.000 0.433 294 Y N 0.338 120.668 120.300 0.050 0.000 2.256 294 Y HA -0.224 4.327 4.550 0.002 0.000 0.288 294 Y C 2.486 178.416 175.900 0.050 0.000 1.155 294 Y CA 1.206 59.341 58.100 0.058 0.000 1.203 294 Y CB -0.484 38.014 38.460 0.065 0.000 0.980 294 Y HN 0.146 nan 8.280 nan 0.000 0.530 295 A N -1.211 121.725 122.820 0.192 0.000 2.267 295 A HA 0.118 4.440 4.320 0.003 0.000 0.213 295 A C 0.903 178.535 177.584 0.081 0.000 1.192 295 A CA 0.175 52.285 52.037 0.121 0.000 0.851 295 A CB -0.052 19.007 19.000 0.098 0.000 0.881 295 A HN 0.290 nan 8.150 nan 0.000 0.494 296 N N 0.759 119.500 118.700 0.067 0.000 2.553 296 N HA 0.089 4.831 4.740 0.003 0.000 0.298 296 N C -1.004 174.526 175.510 0.033 0.000 1.596 296 N CA 0.078 53.154 53.050 0.042 0.000 0.910 296 N CB 0.895 39.398 38.487 0.027 0.000 1.336 296 N HN 0.069 nan 8.380 nan 0.000 0.497 297 T N 0.967 115.550 114.554 0.048 0.000 2.776 297 T HA 0.240 4.592 4.350 0.003 0.000 0.292 297 T C 0.619 175.343 174.700 0.040 0.000 0.921 297 T CA -0.129 61.995 62.100 0.041 0.000 1.038 297 T CB 1.032 69.940 68.868 0.067 0.000 0.910 297 T HN -0.150 nan 8.240 nan 0.000 0.536 298 V N 5.661 125.590 119.914 0.025 0.000 2.472 298 V HA 0.424 4.545 4.120 0.003 0.000 0.290 298 V C 0.215 176.322 176.094 0.022 0.000 1.037 298 V CA -0.944 61.370 62.300 0.024 0.000 0.908 298 V CB 1.318 33.149 31.823 0.014 0.000 0.985 298 V HN 0.720 nan 8.190 nan 0.000 0.454 299 L N 4.804 126.044 121.223 0.028 0.000 2.309 299 L HA 0.768 5.109 4.340 0.003 0.000 0.282 299 L C 0.258 177.136 176.870 0.014 0.000 1.036 299 L CA 0.020 54.875 54.840 0.025 0.000 0.806 299 L CB 1.657 43.741 42.059 0.041 0.000 1.220 299 L HN 0.862 nan 8.230 nan 0.000 0.429 300 S N 0.984 116.686 115.700 0.003 0.000 2.638 300 S HA 0.955 5.427 4.470 0.003 0.000 0.274 300 S C -0.321 174.266 174.600 -0.022 0.000 1.157 300 S CA -0.240 57.955 58.200 -0.008 0.000 0.826 300 S CB 2.056 65.252 63.200 -0.006 0.000 1.139 300 S HN 1.279 nan 8.310 nan 0.000 0.474 301 G N -0.314 108.459 108.800 -0.046 0.000 2.692 301 G HA2 0.300 4.262 3.960 0.003 0.000 0.686 301 G HA3 0.300 4.262 3.960 0.003 0.000 0.686 301 G C 0.703 175.539 174.900 -0.106 0.000 1.243 301 G CA -0.088 44.970 45.100 -0.070 0.000 0.782 301 G HN 1.806 nan 8.290 nan 0.000 0.625 302 G N -0.771 107.941 108.800 -0.146 0.000 2.432 302 G HA2 0.048 4.010 3.960 0.003 0.000 0.219 302 G HA3 0.048 4.010 3.960 0.003 0.000 0.219 302 G C 1.650 176.454 174.900 -0.160 0.000 1.135 302 G CA 2.157 47.147 45.100 -0.184 0.000 0.767 302 G HN 1.346 nan 8.290 nan 0.000 0.550 303 T N 0.775 115.276 114.554 -0.088 0.000 3.160 303 T HA 0.025 4.376 4.350 0.003 0.000 0.257 303 T C 2.187 176.937 174.700 0.084 0.000 1.147 303 T CA 1.363 63.460 62.100 -0.005 0.000 1.064 303 T CB -0.134 68.766 68.868 0.052 0.000 0.949 303 T HN 0.511 nan 8.240 nan 0.000 0.526 304 T N -1.083 113.479 114.554 0.014 0.000 3.186 304 T HA 0.274 4.625 4.350 0.003 0.000 0.257 304 T C 1.466 176.191 174.700 0.041 0.000 1.029 304 T CA -0.287 61.854 62.100 0.068 0.000 0.916 304 T CB -0.169 68.720 68.868 0.035 0.000 1.041 304 T HN 0.050 nan 8.240 nan 0.000 0.562 305 M N 0.583 120.135 119.600 -0.081 0.000 2.541 305 M HA 0.293 4.774 4.480 0.003 0.000 0.252 305 M C -0.344 175.908 176.300 -0.080 0.000 1.125 305 M CA -0.357 54.873 55.300 -0.115 0.000 1.091 305 M CB -0.831 31.649 32.600 -0.198 0.000 1.420 305 M HN 0.335 nan 8.290 nan 0.000 0.486 306 Y N 1.925 122.256 120.300 0.051 0.000 2.717 306 Y HA 0.021 4.574 4.550 0.004 0.000 0.330 306 Y C -1.685 174.280 175.900 0.109 0.000 1.217 306 Y CA -1.616 56.538 58.100 0.091 0.000 1.506 306 Y CB -0.733 37.792 38.460 0.108 0.000 1.268 306 Y HN 0.095 nan 8.280 nan 0.000 0.561 307 P HA 0.054 nan 4.420 nan 0.000 0.264 307 P C 0.705 178.144 177.300 0.231 0.000 1.193 307 P CA 1.303 64.520 63.100 0.195 0.000 0.763 307 P CB 0.599 32.391 31.700 0.154 0.000 0.810 308 G N 2.965 111.860 108.800 0.159 0.000 2.157 308 G HA2 -0.314 3.647 3.960 0.003 0.000 0.248 308 G HA3 -0.314 3.647 3.960 0.003 0.000 0.248 308 G C 0.776 175.755 174.900 0.131 0.000 0.979 308 G CA 0.165 45.346 45.100 0.136 0.000 0.650 308 G HN 0.564 nan 8.290 nan 0.000 0.529 309 I N 0.367 121.043 120.570 0.176 0.000 2.353 309 I HA 0.182 4.354 4.170 0.003 0.000 0.248 309 I C 2.811 179.032 176.117 0.173 0.000 1.119 309 I CA 1.901 63.328 61.300 0.212 0.000 1.417 309 I CB -0.155 38.003 38.000 0.264 0.000 1.078 309 I HN 0.322 nan 8.210 nan 0.000 0.421 310 A N 0.296 123.192 122.820 0.127 0.000 1.902 310 A HA -0.262 4.060 4.320 0.003 0.000 0.217 310 A C 1.820 179.452 177.584 0.079 0.000 1.181 310 A CA 2.306 54.403 52.037 0.100 0.000 0.623 310 A CB -0.793 18.254 19.000 0.078 0.000 0.818 310 A HN 0.455 nan 8.150 nan 0.000 0.443 311 D N -1.286 119.149 120.400 0.058 0.000 2.144 311 D HA -0.083 4.559 4.640 0.003 0.000 0.200 311 D C 2.137 178.437 176.300 -0.001 0.000 0.978 311 D CA 1.310 55.327 54.000 0.027 0.000 0.833 311 D CB -0.091 40.718 40.800 0.016 0.000 0.961 311 D HN 0.370 nan 8.370 nan 0.000 0.470 312 R N 0.145 120.631 120.500 -0.023 0.000 2.066 312 R HA 0.002 4.344 4.340 0.003 0.000 0.232 312 R C 1.949 178.209 176.300 -0.066 0.000 1.131 312 R CA 1.114 57.127 56.100 -0.145 0.000 0.955 312 R CB -0.357 29.741 30.300 -0.336 0.000 0.851 312 R HN 0.044 nan 8.270 nan 0.000 0.432 313 M N 0.510 120.181 119.600 0.118 0.000 2.108 313 M HA -0.193 4.289 4.480 0.003 0.000 0.261 313 M C 2.197 178.581 176.300 0.140 0.000 1.066 313 M CA 1.909 57.342 55.300 0.222 0.000 1.107 313 M CB -0.941 31.796 32.600 0.229 0.000 1.356 313 M HN 0.265 nan 8.290 nan 0.000 0.406 314 Q N 0.770 120.625 119.800 0.091 0.000 2.061 314 Q HA -0.197 4.144 4.340 0.003 0.000 0.204 314 Q C 1.992 178.018 176.000 0.043 0.000 0.984 314 Q CA 2.200 58.044 55.803 0.069 0.000 0.846 314 Q CB -0.314 28.454 28.738 0.049 0.000 0.902 314 Q HN 0.440 nan 8.270 nan 0.000 0.421 315 K N -0.577 119.827 120.400 0.007 0.000 2.057 315 K HA -0.184 4.137 4.320 0.003 0.000 0.207 315 K C 1.831 178.425 176.600 -0.011 0.000 1.049 315 K CA 1.547 57.821 56.287 -0.021 0.000 0.931 315 K CB -0.003 32.459 32.500 -0.063 0.000 0.714 315 K HN 0.236 nan 8.250 nan 0.000 0.440 316 E N 0.614 120.815 120.200 0.003 0.000 2.072 316 E HA -0.120 4.231 4.350 0.003 0.000 0.190 316 E C 2.114 178.789 176.600 0.125 0.000 0.982 316 E CA 0.911 57.347 56.400 0.061 0.000 0.803 316 E CB -0.089 29.648 29.700 0.062 0.000 0.755 316 E HN 0.424 nan 8.360 nan 0.000 0.453 317 I N 1.125 121.781 120.570 0.143 0.000 2.394 317 I HA -0.190 3.981 4.170 0.003 0.000 0.251 317 I C 2.205 178.359 176.117 0.062 0.000 1.136 317 I CA 0.985 62.374 61.300 0.148 0.000 1.425 317 I CB -0.322 37.814 38.000 0.228 0.000 1.079 317 I HN 0.024 nan 8.210 nan 0.000 0.425 318 T N 0.878 115.452 114.554 0.032 0.000 2.759 318 T HA -0.176 4.176 4.350 0.003 0.000 0.269 318 T C 2.003 176.676 174.700 -0.046 0.000 1.042 318 T CA 1.482 63.572 62.100 -0.018 0.000 1.140 318 T CB -0.240 68.621 68.868 -0.012 0.000 0.864 318 T HN 0.493 nan 8.240 nan 0.000 0.455 319 A N 0.515 123.311 122.820 -0.040 0.000 2.014 319 A HA 0.175 4.496 4.320 0.003 0.000 0.218 319 A C 2.142 179.654 177.584 -0.120 0.000 1.163 319 A CA 0.896 52.897 52.037 -0.061 0.000 0.652 319 A CB -0.436 18.541 19.000 -0.038 0.000 0.808 319 A HN 0.492 nan 8.150 nan 0.000 0.449 320 L N -1.303 119.808 121.223 -0.188 0.000 2.357 320 L HA 0.251 4.593 4.340 0.003 0.000 0.211 320 L C 1.484 178.160 176.870 -0.323 0.000 1.075 320 L CA 0.217 54.789 54.840 -0.447 0.000 0.830 320 L CB -0.245 41.294 42.059 -0.866 0.000 0.996 320 L HN 0.325 nan 8.230 nan 0.000 0.467 321 A N 0.322 123.063 122.820 -0.132 0.000 2.332 321 A HA 0.456 4.778 4.320 0.003 0.000 0.258 321 A C -2.203 175.296 177.584 -0.143 0.000 1.087 321 A CA -1.148 50.807 52.037 -0.137 0.000 0.802 321 A CB -0.458 18.285 19.000 -0.428 0.000 1.042 321 A HN -0.070 nan 8.150 nan 0.000 0.489 322 P HA -0.002 nan 4.420 nan 0.000 0.264 322 P C 0.910 178.146 177.300 -0.106 0.000 1.183 322 P CA 0.725 63.769 63.100 -0.093 0.000 0.763 322 P CB 0.619 32.272 31.700 -0.080 0.000 0.807 323 S N 0.855 116.516 115.700 -0.064 0.000 2.442 323 S HA -0.159 4.313 4.470 0.003 0.000 0.236 323 S C 1.537 176.107 174.600 -0.049 0.000 1.007 323 S CA 1.641 59.808 58.200 -0.054 0.000 0.965 323 S CB -1.430 61.749 63.200 -0.035 0.000 0.773 323 S HN 0.595 nan 8.310 nan 0.000 0.504 324 T N -1.105 113.421 114.554 -0.046 0.000 3.023 324 T HA 0.204 4.556 4.350 0.003 0.000 0.266 324 T C 0.618 175.291 174.700 -0.045 0.000 1.093 324 T CA 0.131 62.210 62.100 -0.035 0.000 1.129 324 T CB -0.540 68.315 68.868 -0.021 0.000 0.899 324 T HN 0.316 nan 8.240 nan 0.000 0.491 325 M N 2.339 121.887 119.600 -0.086 0.000 2.245 325 M HA 0.237 4.718 4.480 0.003 0.000 0.344 325 M C 0.104 176.360 176.300 -0.073 0.000 1.170 325 M CA -0.277 54.954 55.300 -0.115 0.000 1.135 325 M CB 0.442 32.865 32.600 -0.295 0.000 1.574 325 M HN 0.021 nan 8.290 nan 0.000 0.452 326 K N 5.328 125.713 120.400 -0.025 0.000 2.285 326 K HA 0.303 4.625 4.320 0.003 0.000 0.286 326 K C -1.421 175.203 176.600 0.040 0.000 1.072 326 K CA -0.428 55.866 56.287 0.010 0.000 0.913 326 K CB 0.298 32.817 32.500 0.032 0.000 1.067 326 K HN 0.582 nan 8.250 nan 0.000 0.479 327 I N 4.360 124.951 120.570 0.036 0.000 2.336 327 I HA 0.311 4.482 4.170 0.003 0.000 0.292 327 I C -0.281 175.884 176.117 0.080 0.000 0.991 327 I CA -0.500 60.850 61.300 0.084 0.000 1.227 327 I CB 1.190 39.229 38.000 0.065 0.000 1.366 327 I HN 0.621 nan 8.210 nan 0.000 0.466 328 K N 6.807 127.266 120.400 0.100 0.000 2.601 328 K HA 0.491 4.812 4.320 0.003 0.000 0.249 328 K C -1.552 175.097 176.600 0.081 0.000 0.966 328 K CA -0.528 55.805 56.287 0.077 0.000 0.827 328 K CB 1.612 34.151 32.500 0.065 0.000 1.178 328 K HN 0.366 nan 8.250 nan 0.000 0.437 329 I N 6.008 126.622 120.570 0.074 0.000 2.307 329 I HA 0.258 4.429 4.170 0.003 0.000 0.289 329 I C -0.134 176.019 176.117 0.060 0.000 1.021 329 I CA -0.812 60.532 61.300 0.074 0.000 1.224 329 I CB 0.725 38.775 38.000 0.084 0.000 1.376 329 I HN 0.552 nan 8.210 nan 0.000 0.470 330 I N 5.836 126.438 120.570 0.054 0.000 2.312 330 I HA 0.342 4.514 4.170 0.003 0.000 0.291 330 I C 0.655 176.799 176.117 0.045 0.000 1.031 330 I CA 0.156 61.483 61.300 0.045 0.000 1.293 330 I CB 1.244 39.267 38.000 0.039 0.000 1.403 330 I HN 0.651 nan 8.210 nan 0.000 0.484 331 A N 8.349 131.196 122.820 0.046 0.000 2.644 331 A HA 0.687 5.009 4.320 0.003 0.000 0.343 331 A C -2.449 175.159 177.584 0.040 0.000 1.324 331 A CA -1.457 50.608 52.037 0.045 0.000 0.846 331 A CB -0.425 18.608 19.000 0.054 0.000 1.128 331 A HN 0.409 nan 8.150 nan 0.000 0.484 332 P HA 0.079 nan 4.420 nan 0.000 0.264 332 P C -1.724 175.599 177.300 0.039 0.000 1.193 332 P CA -0.842 62.282 63.100 0.040 0.000 0.763 332 P CB 0.553 32.279 31.700 0.043 0.000 0.810 333 P HA -0.218 nan 4.420 nan 0.000 0.221 333 P C 0.949 178.276 177.300 0.044 0.000 1.145 333 P CA 1.462 64.585 63.100 0.039 0.000 0.795 333 P CB 0.208 31.930 31.700 0.038 0.000 0.775 334 E N 1.255 121.490 120.200 0.059 0.000 2.431 334 E HA -0.066 4.286 4.350 0.003 0.000 0.200 334 E C 1.847 178.491 176.600 0.074 0.000 0.995 334 E CA 0.004 56.457 56.400 0.088 0.000 0.915 334 E CB -0.463 29.307 29.700 0.117 0.000 0.930 334 E HN 0.193 nan 8.360 nan 0.000 0.496 335 R N 1.457 121.982 120.500 0.042 0.000 2.460 335 R HA -0.247 4.095 4.340 0.003 0.000 0.270 335 R C 1.882 178.153 176.300 -0.049 0.000 1.218 335 R CA 1.884 57.994 56.100 0.016 0.000 1.072 335 R CB -1.029 29.276 30.300 0.008 0.000 0.854 335 R HN 0.050 nan 8.270 nan 0.000 0.513 336 K N 0.011 120.330 120.400 -0.134 0.000 2.280 336 K HA -0.151 4.170 4.320 0.003 0.000 0.202 336 K C 0.189 176.447 176.600 -0.570 0.000 1.047 336 K CA 1.377 57.430 56.287 -0.391 0.000 0.942 336 K CB 0.082 32.252 32.500 -0.549 0.000 0.739 336 K HN 0.434 nan 8.250 nan 0.000 0.457 337 Y N -0.968 119.348 120.300 0.027 0.000 2.707 337 Y HA 0.112 4.663 4.550 0.003 0.000 0.249 337 Y C 1.571 177.547 175.900 0.127 0.000 1.166 337 Y CA -0.227 57.912 58.100 0.065 0.000 1.184 337 Y CB 0.536 39.016 38.460 0.033 0.000 1.240 337 Y HN 0.065 nan 8.280 nan 0.000 0.547 338 S N -1.554 114.251 115.700 0.174 0.000 2.419 338 S HA -0.146 4.325 4.470 0.003 0.000 0.233 338 S C 1.791 176.466 174.600 0.125 0.000 1.016 338 S CA 1.305 59.589 58.200 0.140 0.000 0.974 338 S CB -0.875 62.369 63.200 0.073 0.000 0.786 338 S HN 0.201 nan 8.310 nan 0.000 0.492 339 V N 0.323 120.311 119.914 0.123 0.000 2.261 339 V HA -0.144 3.978 4.120 0.003 0.000 0.246 339 V C 2.180 178.355 176.094 0.135 0.000 1.047 339 V CA 1.957 64.312 62.300 0.092 0.000 1.015 339 V CB -1.137 30.734 31.823 0.081 0.000 0.642 339 V HN 0.738 nan 8.190 nan 0.000 0.446 340 W N 0.533 121.868 121.300 0.058 0.000 2.355 340 W HA -0.159 4.502 4.660 0.002 0.000 0.309 340 W C 2.259 178.804 176.519 0.043 0.000 1.206 340 W CA 1.824 59.203 57.345 0.057 0.000 1.284 340 W CB -0.190 29.319 29.460 0.081 0.000 1.145 340 W HN 0.163 nan 8.180 nan 0.000 0.502 341 I N 0.593 121.411 120.570 0.413 0.000 2.226 341 I HA -0.231 3.941 4.170 0.003 0.000 0.245 341 I C 2.655 178.769 176.117 -0.006 0.000 1.100 341 I CA 1.579 63.027 61.300 0.248 0.000 1.374 341 I CB -1.297 36.883 38.000 0.299 0.000 1.057 341 I HN 0.191 nan 8.210 nan 0.000 0.413 342 G N 0.443 109.251 108.800 0.014 0.000 2.442 342 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 342 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 342 G C 1.694 176.527 174.900 -0.111 0.000 1.141 342 G CA 0.888 45.981 45.100 -0.012 0.000 0.763 342 G HN 0.513 nan 8.290 nan 0.000 0.554 343 G N 0.045 108.717 108.800 -0.213 0.000 2.403 343 G HA2 -0.110 3.852 3.960 0.003 0.000 0.216 343 G HA3 -0.110 3.852 3.960 0.003 0.000 0.216 343 G C 2.008 176.642 174.900 -0.443 0.000 1.154 343 G CA 1.326 46.227 45.100 -0.332 0.000 0.784 343 G HN 0.463 nan 8.290 nan 0.000 0.538 344 S N -0.155 115.185 115.700 -0.600 0.000 2.423 344 S HA 0.020 4.492 4.470 0.003 0.000 0.231 344 S C 2.306 176.743 174.600 -0.270 0.000 1.014 344 S CA 0.668 58.527 58.200 -0.568 0.000 0.965 344 S CB -0.214 62.482 63.200 -0.839 0.000 0.785 344 S HN 0.377 nan 8.310 nan 0.000 0.495 345 I N 0.410 120.848 120.570 -0.220 0.000 2.235 345 I HA -0.067 4.105 4.170 0.003 0.000 0.241 345 I C 2.227 178.198 176.117 -0.244 0.000 1.085 345 I CA 0.606 61.808 61.300 -0.163 0.000 1.378 345 I CB -0.320 37.613 38.000 -0.112 0.000 1.076 345 I HN 0.286 nan 8.210 nan 0.000 0.415 346 L N 1.314 122.323 121.223 -0.357 0.000 1.989 346 L HA -0.192 4.150 4.340 0.003 0.000 0.211 346 L C 2.474 178.885 176.870 -0.765 0.000 1.071 346 L CA 2.301 56.758 54.840 -0.637 0.000 0.749 346 L CB -0.650 40.956 42.059 -0.755 0.000 0.890 346 L HN 0.214 nan 8.230 nan 0.000 0.431 347 A N -2.210 120.276 122.820 -0.556 0.000 2.172 347 A HA -0.073 4.249 4.320 0.003 0.000 0.216 347 A C 2.201 179.864 177.584 0.130 0.000 1.154 347 A CA 1.513 53.460 52.037 -0.150 0.000 0.701 347 A CB -0.519 18.515 19.000 0.057 0.000 0.789 347 A HN 0.516 nan 8.150 nan 0.000 0.465 348 S N -0.704 114.990 115.700 -0.010 0.000 2.535 348 S HA 0.283 4.755 4.470 0.003 0.000 0.214 348 S C 0.410 175.035 174.600 0.042 0.000 0.980 348 S CA -0.301 57.925 58.200 0.044 0.000 0.907 348 S CB -0.147 63.053 63.200 0.000 0.000 0.790 348 S HN 0.461 nan 8.310 nan 0.000 0.510 349 L N 2.562 123.794 121.223 0.014 0.000 2.331 349 L HA 0.167 4.508 4.340 0.003 0.000 0.278 349 L C 1.600 178.519 176.870 0.081 0.000 1.106 349 L CA -0.463 54.386 54.840 0.015 0.000 0.824 349 L CB 1.035 43.062 42.059 -0.054 0.000 1.142 349 L HN 0.240 nan 8.230 nan 0.000 0.443 350 S N -0.156 115.573 115.700 0.049 0.000 2.419 350 S HA -0.203 4.269 4.470 0.003 0.000 0.233 350 S C 1.735 176.357 174.600 0.036 0.000 1.016 350 S CA 1.502 59.731 58.200 0.048 0.000 0.974 350 S CB -0.280 62.936 63.200 0.027 0.000 0.786 350 S HN 0.798 nan 8.310 nan 0.000 0.492 351 T N 0.028 114.596 114.554 0.024 0.000 3.055 351 T HA 0.125 4.476 4.350 0.003 0.000 0.265 351 T C 0.987 175.696 174.700 0.015 0.000 1.111 351 T CA 0.665 62.769 62.100 0.007 0.000 1.118 351 T CB -0.557 68.303 68.868 -0.014 0.000 0.909 351 T HN 0.552 nan 8.240 nan 0.000 0.501 352 F N 0.573 120.437 119.950 -0.143 0.000 2.698 352 F HA 0.252 4.781 4.527 0.003 0.000 0.295 352 F C 2.139 177.821 175.800 -0.197 0.000 1.124 352 F CA 0.000 57.854 58.000 -0.244 0.000 1.426 352 F CB 0.026 38.814 39.000 -0.354 0.000 1.120 352 F HN 0.033 nan 8.300 nan 0.000 0.583 353 Q N 0.993 120.740 119.800 -0.088 0.000 2.217 353 Q HA -0.253 4.089 4.340 0.003 0.000 0.209 353 Q C 2.011 178.003 176.000 -0.014 0.000 0.988 353 Q CA 1.988 57.812 55.803 0.035 0.000 0.878 353 Q CB -0.475 28.320 28.738 0.096 0.000 0.909 353 Q HN 0.619 nan 8.270 nan 0.000 0.424 354 Q N -1.658 118.057 119.800 -0.141 0.000 2.320 354 Q HA 0.049 4.391 4.340 0.003 0.000 0.201 354 Q C 0.809 176.693 176.000 -0.194 0.000 0.910 354 Q CA 0.256 56.000 55.803 -0.098 0.000 0.946 354 Q CB 0.272 28.978 28.738 -0.054 0.000 1.062 354 Q HN 0.426 nan 8.270 nan 0.000 0.503 355 M N -0.714 118.579 119.600 -0.511 0.000 2.371 355 M HA 0.217 4.698 4.480 0.003 0.000 0.246 355 M C -0.443 175.535 176.300 -0.536 0.000 1.103 355 M CA -0.125 54.827 55.300 -0.580 0.000 1.010 355 M CB 0.088 32.221 32.600 -0.778 0.000 1.457 355 M HN 0.078 nan 8.290 nan 0.000 0.486 356 W N 1.666 122.693 121.300 -0.455 0.000 1.975 356 W HA 0.233 4.895 4.660 0.003 0.000 0.359 356 W C 0.118 176.651 176.519 0.023 0.000 1.363 356 W CA -0.204 57.057 57.345 -0.140 0.000 1.376 356 W CB 0.331 29.718 29.460 -0.121 0.000 1.231 356 W HN -0.056 nan 8.180 nan 0.000 0.641 357 I N 2.439 123.278 120.570 0.449 0.000 2.354 357 I HA 0.143 4.315 4.170 0.003 0.000 0.286 357 I C 0.218 176.576 176.117 0.402 0.000 1.007 357 I CA -0.800 60.714 61.300 0.355 0.000 1.167 357 I CB 0.647 38.877 38.000 0.385 0.000 1.320 357 I HN 0.281 nan 8.210 nan 0.000 0.458 358 S N 4.647 120.480 115.700 0.221 0.000 2.593 358 S HA 0.150 4.622 4.470 0.003 0.000 0.269 358 S C 1.079 175.726 174.600 0.078 0.000 1.334 358 S CA -0.571 57.724 58.200 0.158 0.000 1.015 358 S CB 1.538 64.778 63.200 0.065 0.000 0.912 358 S HN 0.760 nan 8.310 nan 0.000 0.541 359 K N 0.673 121.142 120.400 0.117 0.000 2.103 359 K HA -0.216 4.106 4.320 0.003 0.000 0.207 359 K C 2.330 178.852 176.600 -0.131 0.000 1.048 359 K CA 1.561 57.804 56.287 -0.074 0.000 0.930 359 K CB -0.298 32.277 32.500 0.125 0.000 0.716 359 K HN 0.811 nan 8.250 nan 0.000 0.444 360 Q N 0.752 120.521 119.800 -0.051 0.000 2.045 360 Q HA -0.253 4.088 4.340 0.003 0.000 0.206 360 Q C 1.853 177.806 176.000 -0.079 0.000 0.991 360 Q CA 2.106 57.878 55.803 -0.050 0.000 0.851 360 Q CB -0.026 28.698 28.738 -0.024 0.000 0.911 360 Q HN 0.376 nan 8.270 nan 0.000 0.418 361 E N -1.093 119.066 120.200 -0.068 0.000 2.153 361 E HA -0.221 4.131 4.350 0.003 0.000 0.194 361 E C 1.676 178.209 176.600 -0.111 0.000 0.988 361 E CA 1.113 57.478 56.400 -0.058 0.000 0.811 361 E CB -0.109 29.591 29.700 0.001 0.000 0.746 361 E HN 0.459 nan 8.360 nan 0.000 0.466 362 Y N 1.403 121.465 120.300 -0.396 0.000 2.184 362 Y HA -0.167 4.385 4.550 0.003 0.000 0.290 362 Y C 1.759 177.479 175.900 -0.300 0.000 1.129 362 Y CA 1.650 59.453 58.100 -0.495 0.000 1.144 362 Y CB -0.018 37.707 38.460 -1.224 0.000 0.995 362 Y HN -0.022 nan 8.280 nan 0.000 0.513 363 D N 0.333 120.570 120.400 -0.271 0.000 2.182 363 D HA -0.172 4.470 4.640 0.003 0.000 0.201 363 D C 1.812 177.978 176.300 -0.223 0.000 0.986 363 D CA 1.640 55.497 54.000 -0.239 0.000 0.847 363 D CB -0.096 40.650 40.800 -0.090 0.000 0.942 363 D HN 0.622 nan 8.370 nan 0.000 0.467 364 E N -0.081 120.014 120.200 -0.176 0.000 2.158 364 E HA -0.011 4.341 4.350 0.003 0.000 0.191 364 E C 1.815 178.330 176.600 -0.141 0.000 0.982 364 E CA 0.612 56.936 56.400 -0.127 0.000 0.823 364 E CB 0.291 29.942 29.700 -0.081 0.000 0.766 364 E HN 0.067 nan 8.360 nan 0.000 0.468 365 S N -1.004 114.586 115.700 -0.184 0.000 2.591 365 S HA 0.329 4.801 4.470 0.003 0.000 0.235 365 S C 0.644 175.118 174.600 -0.210 0.000 1.074 365 S CA 0.355 58.467 58.200 -0.148 0.000 0.925 365 S CB 1.315 64.466 63.200 -0.082 0.000 0.818 365 S HN 0.427 nan 8.310 nan 0.000 0.535 366 G N 1.226 109.786 108.800 -0.400 0.000 2.462 366 G HA2 -0.043 3.918 3.960 0.003 0.000 0.685 366 G HA3 -0.043 3.918 3.960 0.003 0.000 0.685 366 G C -2.815 171.944 174.900 -0.235 0.000 1.295 366 G CA -0.559 44.258 45.100 -0.473 0.000 0.941 366 G HN 0.025 nan 8.290 nan 0.000 0.554 367 P HA -0.063 nan 4.420 nan 0.000 0.218 367 P C 2.088 179.475 177.300 0.145 0.000 1.148 367 P CA 2.385 65.644 63.100 0.265 0.000 0.822 367 P CB -0.075 31.753 31.700 0.215 0.000 0.784 368 S N -1.395 114.376 115.700 0.118 0.000 2.595 368 S HA -0.056 4.416 4.470 0.003 0.000 0.235 368 S C 1.716 176.432 174.600 0.194 0.000 0.974 368 S CA 0.156 58.481 58.200 0.209 0.000 0.942 368 S CB -1.503 61.817 63.200 0.200 0.000 0.766 368 S HN 0.126 nan 8.310 nan 0.000 0.536 369 I N 0.673 121.305 120.570 0.104 0.000 2.830 369 I HA -0.031 4.141 4.170 0.003 0.000 0.263 369 I C 2.144 178.299 176.117 0.062 0.000 1.230 369 I CA 0.410 61.766 61.300 0.094 0.000 1.480 369 I CB -0.057 37.986 38.000 0.072 0.000 1.095 369 I HN 0.312 nan 8.210 nan 0.000 0.455 370 V N 1.476 121.370 119.914 -0.034 0.000 2.392 370 V HA -0.316 3.806 4.120 0.003 0.000 0.249 370 V C 2.343 178.331 176.094 -0.176 0.000 1.059 370 V CA 2.168 64.373 62.300 -0.158 0.000 1.051 370 V CB -0.718 30.954 31.823 -0.252 0.000 0.658 370 V HN 0.518 nan 8.190 nan 0.000 0.455 371 H N 1.275 120.398 119.070 0.089 0.000 2.363 371 H HA -0.084 4.474 4.556 0.003 0.000 0.301 371 H C 2.331 177.802 175.328 0.238 0.000 1.074 371 H CA 1.838 57.967 56.048 0.134 0.000 1.354 371 H CB -0.241 29.590 29.762 0.114 0.000 1.397 371 H HN 0.566 nan 8.280 nan 0.000 0.516 372 R N 0.719 121.410 120.500 0.319 0.000 2.299 372 R HA 0.068 4.409 4.340 0.003 0.000 0.197 372 R C 1.333 177.853 176.300 0.367 0.000 0.971 372 R CA 0.553 56.867 56.100 0.357 0.000 1.030 372 R CB 0.243 30.681 30.300 0.231 0.000 0.932 372 R HN 0.011 nan 8.270 nan 0.000 0.477 373 K N 0.152 120.624 120.400 0.119 0.000 2.399 373 K HA 0.204 4.526 4.320 0.003 0.000 0.196 373 K C -0.210 176.132 176.600 -0.430 0.000 1.117 373 K CA 0.235 56.473 56.287 -0.082 0.000 0.965 373 K CB 0.987 33.488 32.500 0.002 0.000 0.983 373 K HN 0.060 nan 8.250 nan 0.000 0.531 374 C N 2.862 121.906 119.300 -0.427 0.000 2.294 374 C HA 0.621 5.083 4.460 0.003 0.000 0.319 374 C C -0.398 174.432 174.990 -0.267 0.000 1.164 374 C CA -1.075 57.591 59.018 -0.587 0.000 1.497 374 C CB -1.498 25.803 27.740 -0.732 0.000 2.061 374 C HN 0.286 nan 8.230 nan 0.000 0.438 375 F N 0.000 120.004 119.950 0.089 0.000 2.286 375 F HA 0.000 4.529 4.527 0.003 0.000 0.279 375 F CA 0.000 58.082 58.000 0.136 0.000 1.383 375 F CB 0.000 39.125 39.000 0.209 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574