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 1xms_1_A DATA FIRST_RESID 3 DATA SEQUENCE DENKQKALAA ALGQIEKQFG KGSIMRLGED RSMDVETIST GSLSLDIALG DATA SEQUENCE AGGLPMGRIV EIYGPESSGK TTLTLQVIAA AQREGKTCAF IDAEHALDPI DATA SEQUENCE YARKLGVDID NLLCSQPDTG EQALEICDAL ARSGAVDVIV VDSVAALTPK DATA SEQUENCE AEIEXXXXXX XXXXAARMMS QAMRKLAGNL KQSNTLLIFI NQIXXXXXXX DATA SEQUENCE XXXXXXXXXG NALKFYASVR LDIRRIGAVK EGENVVGSET RVKVVKNKIA DATA SEQUENCE APFKQAEFQI LYGEGINFYG ELVDLGVKEK LIEKAGAWYS YKGEKIGQGK DATA SEQUENCE ANATAWLKDN PETAKEIEKK VRELLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 4 E N 1.099 121.303 120.200 0.007 0.000 2.038 4 E HA -0.170 4.176 4.350 -0.006 0.000 0.195 4 E C 1.765 178.369 176.600 0.007 0.000 1.000 4 E CA 1.823 58.227 56.400 0.007 0.000 0.803 4 E CB -0.493 29.211 29.700 0.006 0.000 0.750 4 E HN 0.520 nan 8.360 nan 0.000 0.448 5 N N 0.808 119.512 118.700 0.007 0.000 2.443 5 N HA -0.207 4.529 4.740 -0.006 0.000 0.184 5 N C 1.810 177.325 175.510 0.008 0.000 1.037 5 N CA 0.760 53.814 53.050 0.007 0.000 0.896 5 N CB -0.097 38.394 38.487 0.006 0.000 0.959 5 N HN 0.016 nan 8.380 nan 0.000 0.442 6 K N 0.966 121.371 120.400 0.008 0.000 2.186 6 K HA -0.048 4.268 4.320 -0.006 0.000 0.202 6 K C 2.030 178.637 176.600 0.010 0.000 1.052 6 K CA 0.621 56.914 56.287 0.009 0.000 0.965 6 K CB 0.185 32.690 32.500 0.009 0.000 0.746 6 K HN 0.240 nan 8.250 nan 0.000 0.457 7 Q N 0.408 120.214 119.800 0.010 0.000 2.079 7 Q HA -0.126 4.210 4.340 -0.006 0.000 0.200 7 Q C 1.779 177.785 176.000 0.011 0.000 0.974 7 Q CA 1.560 57.369 55.803 0.011 0.000 0.840 7 Q CB 0.088 28.832 28.738 0.010 0.000 0.898 7 Q HN 0.228 nan 8.270 nan 0.000 0.430 8 K N 0.363 120.769 120.400 0.009 0.000 2.155 8 K HA -0.036 4.281 4.320 -0.006 0.000 0.203 8 K C 2.086 178.691 176.600 0.009 0.000 1.052 8 K CA 0.980 57.273 56.287 0.009 0.000 0.948 8 K CB -0.082 32.423 32.500 0.007 0.000 0.728 8 K HN 0.115 nan 8.250 nan 0.000 0.448 9 A N 1.516 124.342 122.820 0.010 0.000 1.898 9 A HA -0.136 4.180 4.320 -0.006 0.000 0.216 9 A C 2.110 179.701 177.584 0.013 0.000 1.181 9 A CA 1.035 53.078 52.037 0.010 0.000 0.620 9 A CB -0.482 18.524 19.000 0.010 0.000 0.819 9 A HN 0.209 nan 8.150 nan 0.000 0.442 10 L N -0.059 121.173 121.223 0.014 0.000 1.994 10 L HA -0.068 4.269 4.340 -0.006 0.000 0.208 10 L C 2.705 179.586 176.870 0.018 0.000 1.071 10 L CA 2.328 57.178 54.840 0.017 0.000 0.745 10 L CB -0.948 41.121 42.059 0.017 0.000 0.892 10 L HN 0.344 nan 8.230 nan 0.000 0.431 11 A N -0.471 122.358 122.820 0.015 0.000 1.917 11 A HA -0.185 4.131 4.320 -0.006 0.000 0.219 11 A C 2.443 180.035 177.584 0.014 0.000 1.182 11 A CA 2.196 54.242 52.037 0.015 0.000 0.633 11 A CB -1.268 17.739 19.000 0.012 0.000 0.819 11 A HN 0.618 nan 8.150 nan 0.000 0.448 12 A N -0.342 122.484 122.820 0.011 0.000 1.898 12 A HA 0.194 4.510 4.320 -0.006 0.000 0.216 12 A C 2.520 180.110 177.584 0.011 0.000 1.181 12 A CA 2.059 54.102 52.037 0.009 0.000 0.620 12 A CB -1.018 17.985 19.000 0.006 0.000 0.819 12 A HN 1.068 nan 8.150 nan 0.000 0.442 13 A N -0.108 122.722 122.820 0.016 0.000 1.877 13 A HA -0.048 4.268 4.320 -0.006 0.000 0.216 13 A C 2.168 179.771 177.584 0.031 0.000 1.186 13 A CA 1.511 53.562 52.037 0.023 0.000 0.620 13 A CB -0.652 18.363 19.000 0.026 0.000 0.822 13 A HN 0.470 nan 8.150 nan 0.000 0.443 14 L N -0.730 120.511 121.223 0.030 0.000 2.083 14 L HA -0.128 4.208 4.340 -0.006 0.000 0.209 14 L C 2.834 179.723 176.870 0.032 0.000 1.083 14 L CA 1.089 55.951 54.840 0.037 0.000 0.752 14 L CB -0.921 41.157 42.059 0.032 0.000 0.899 14 L HN 0.504 nan 8.230 nan 0.000 0.433 15 G N -0.986 107.825 108.800 0.020 0.000 2.418 15 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.217 15 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.217 15 G C 1.543 176.443 174.900 0.000 0.000 1.158 15 G CA 0.217 45.323 45.100 0.010 0.000 0.771 15 G HN 0.253 nan 8.290 nan 0.000 0.545 16 Q N 0.123 119.922 119.800 -0.003 0.000 2.079 16 Q HA 0.022 4.358 4.340 -0.006 0.000 0.200 16 Q C 2.736 178.713 176.000 -0.038 0.000 0.974 16 Q CA 0.716 56.504 55.803 -0.025 0.000 0.840 16 Q CB -0.258 28.469 28.738 -0.018 0.000 0.898 16 Q HN 0.570 nan 8.270 nan 0.000 0.430 17 I N 0.913 121.495 120.570 0.020 0.000 2.142 17 I HA -0.288 3.878 4.170 -0.006 0.000 0.240 17 I C 2.179 178.341 176.117 0.075 0.000 1.078 17 I CA 1.298 62.653 61.300 0.092 0.000 1.343 17 I CB -0.256 37.838 38.000 0.156 0.000 1.046 17 I HN 0.243 nan 8.210 nan 0.000 0.405 18 E N 0.642 120.877 120.200 0.057 0.000 2.118 18 E HA -0.297 4.049 4.350 -0.006 0.000 0.195 18 E C 2.150 178.749 176.600 -0.001 0.000 0.992 18 E CA 1.212 57.641 56.400 0.049 0.000 0.804 18 E CB -0.160 29.562 29.700 0.035 0.000 0.741 18 E HN 0.380 nan 8.360 nan 0.000 0.458 19 K N 0.903 121.280 120.400 -0.039 0.000 2.097 19 K HA -0.255 4.061 4.320 -0.006 0.000 0.206 19 K C 2.215 178.731 176.600 -0.139 0.000 1.049 19 K CA 1.516 57.762 56.287 -0.069 0.000 0.933 19 K CB 0.083 32.543 32.500 -0.067 0.000 0.717 19 K HN -0.048 nan 8.250 nan 0.000 0.442 20 Q N -0.611 119.030 119.800 -0.265 0.000 2.123 20 Q HA -0.021 4.316 4.340 -0.006 0.000 0.196 20 Q C 0.868 176.511 176.000 -0.594 0.000 0.958 20 Q CA 1.464 56.943 55.803 -0.540 0.000 0.841 20 Q CB 0.190 28.379 28.738 -0.915 0.000 0.915 20 Q HN 0.312 nan 8.270 nan 0.000 0.455 21 F N -0.647 119.303 119.950 0.000 0.000 2.682 21 F HA 0.531 5.055 4.527 -0.006 0.000 0.308 21 F C 0.718 176.519 175.800 0.003 0.000 1.093 21 F CA 0.265 58.265 58.000 -0.001 0.000 1.244 21 F CB 0.798 39.797 39.000 -0.003 0.000 1.052 21 F HN 0.106 nan 8.300 nan 0.000 0.573 22 G N 1.073 109.938 108.800 0.107 0.000 2.692 22 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.686 22 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.686 22 G C -0.566 174.378 174.900 0.074 0.000 1.243 22 G CA -1.305 43.841 45.100 0.076 0.000 0.782 22 G HN -0.061 nan 8.290 nan 0.000 0.625 23 K N 0.492 120.921 120.400 0.048 0.000 2.414 23 K HA 0.458 4.774 4.320 -0.006 0.000 0.272 23 K C 1.618 178.244 176.600 0.043 0.000 0.993 23 K CA 1.151 57.462 56.287 0.040 0.000 0.964 23 K CB 0.742 33.258 32.500 0.027 0.000 0.925 23 K HN 2.306 nan 8.250 nan 0.000 0.487 24 G N 0.508 109.330 108.800 0.037 0.000 2.195 24 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.246 24 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.246 24 G C 0.895 175.815 174.900 0.033 0.000 0.984 24 G CA 0.728 45.844 45.100 0.026 0.000 0.633 24 G HN 0.568 nan 8.290 nan 0.000 0.525 25 S N -0.768 114.969 115.700 0.062 0.000 2.489 25 S HA 0.559 5.025 4.470 -0.006 0.000 0.228 25 S C 0.757 175.387 174.600 0.050 0.000 0.995 25 S CA 1.057 59.298 58.200 0.069 0.000 0.934 25 S CB 0.588 63.885 63.200 0.161 0.000 0.771 25 S HN 1.452 nan 8.310 nan 0.000 0.522 26 I N 0.861 121.461 120.570 0.051 0.000 2.785 26 I HA 0.491 4.657 4.170 -0.006 0.000 0.293 26 I C -1.828 174.311 176.117 0.036 0.000 1.446 26 I CA -1.087 60.239 61.300 0.043 0.000 1.028 26 I CB 1.970 40.004 38.000 0.057 0.000 1.349 26 I HN 0.408 nan 8.210 nan 0.000 0.438 27 M N 4.781 124.400 119.600 0.031 0.000 2.732 27 M HA 0.541 5.017 4.480 -0.006 0.000 0.272 27 M C -1.774 174.547 176.300 0.034 0.000 1.203 27 M CA -1.024 54.292 55.300 0.028 0.000 0.841 27 M CB 2.013 34.623 32.600 0.017 0.000 1.685 27 M HN 0.392 nan 8.290 nan 0.000 0.492 28 R N 0.986 121.506 120.500 0.033 0.000 2.308 28 R HA 0.462 4.798 4.340 -0.006 0.000 0.305 28 R C 0.698 177.024 176.300 0.042 0.000 1.053 28 R CA -0.397 55.727 56.100 0.039 0.000 0.957 28 R CB 1.174 31.494 30.300 0.033 0.000 1.022 28 R HN 0.713 nan 8.270 nan 0.000 0.461 29 L N 1.555 122.814 121.223 0.060 0.000 2.265 29 L HA -0.086 4.250 4.340 -0.006 0.000 0.215 29 L C 1.822 178.725 176.870 0.056 0.000 1.117 29 L CA 1.335 56.218 54.840 0.073 0.000 0.782 29 L CB -0.174 41.958 42.059 0.122 0.000 0.914 29 L HN 0.861 nan 8.230 nan 0.000 0.441 30 G N -0.208 108.620 108.800 0.046 0.000 3.126 30 G HA2 0.014 3.970 3.960 -0.006 0.000 0.224 30 G HA3 0.014 3.970 3.960 -0.006 0.000 0.224 30 G C 0.450 175.368 174.900 0.030 0.000 1.142 30 G CA -0.325 44.798 45.100 0.038 0.000 0.759 30 G HN 0.489 nan 8.290 nan 0.000 0.550 31 E N 0.740 120.957 120.200 0.028 0.000 2.398 31 E HA 0.103 4.449 4.350 -0.006 0.000 0.263 31 E C -0.270 176.342 176.600 0.020 0.000 1.046 31 E CA -0.265 56.149 56.400 0.023 0.000 0.908 31 E CB 0.943 30.656 29.700 0.021 0.000 0.963 31 E HN 0.035 nan 8.360 nan 0.000 0.431 32 D N 2.569 122.980 120.400 0.019 0.000 2.213 32 D HA -0.057 4.579 4.640 -0.006 0.000 0.205 32 D C 0.260 176.569 176.300 0.015 0.000 0.961 32 D CA 0.468 54.478 54.000 0.017 0.000 0.853 32 D CB -0.003 40.807 40.800 0.017 0.000 0.967 32 D HN 0.391 nan 8.370 nan 0.000 0.496 33 R N 1.098 121.606 120.500 0.014 0.000 2.619 33 R HA 0.142 4.478 4.340 -0.006 0.000 0.268 33 R C 0.370 176.676 176.300 0.011 0.000 0.990 33 R CA 0.479 56.586 56.100 0.013 0.000 1.092 33 R CB 0.334 30.642 30.300 0.013 0.000 0.935 33 R HN -0.024 nan 8.270 nan 0.000 0.415 34 S N 3.058 118.764 115.700 0.010 0.000 2.575 34 S HA 0.301 4.767 4.470 -0.006 0.000 0.278 34 S C -0.151 174.454 174.600 0.008 0.000 1.139 34 S CA -0.885 57.320 58.200 0.007 0.000 0.954 34 S CB 1.110 64.314 63.200 0.007 0.000 1.054 34 S HN 0.480 nan 8.310 nan 0.000 0.483 35 M N 3.227 122.832 119.600 0.008 0.000 2.248 35 M HA 0.041 4.517 4.480 -0.006 0.000 0.343 35 M C -0.028 176.277 176.300 0.009 0.000 1.243 35 M CA 0.340 55.646 55.300 0.010 0.000 1.025 35 M CB 0.033 32.640 32.600 0.011 0.000 1.759 35 M HN 0.652 nan 8.290 nan 0.000 0.452 36 D N 3.887 124.293 120.400 0.009 0.000 2.344 36 D HA 0.347 4.983 4.640 -0.006 0.000 0.253 36 D C -1.113 175.192 176.300 0.007 0.000 1.255 36 D CA -0.045 53.959 54.000 0.008 0.000 0.894 36 D CB 0.266 41.071 40.800 0.008 0.000 1.067 36 D HN 0.374 nan 8.370 nan 0.000 0.492 37 V N 0.447 120.365 119.914 0.006 0.000 3.087 37 V HA 0.530 4.646 4.120 -0.006 0.000 0.306 37 V C -0.219 175.876 176.094 0.002 0.000 1.187 37 V CA -1.180 61.123 62.300 0.005 0.000 0.999 37 V CB 1.732 33.560 31.823 0.007 0.000 1.049 37 V HN 0.298 nan 8.190 nan 0.000 0.431 38 E N 2.084 122.285 120.200 0.001 0.000 2.360 38 E HA 0.514 4.860 4.350 -0.006 0.000 0.269 38 E C 0.094 176.691 176.600 -0.005 0.000 1.022 38 E CA 0.124 56.522 56.400 -0.003 0.000 0.887 38 E CB 1.174 30.871 29.700 -0.004 0.000 0.990 38 E HN 1.004 nan 8.360 nan 0.000 0.426 39 T N -0.427 114.122 114.554 -0.008 0.000 2.907 39 T HA 0.650 4.996 4.350 -0.006 0.000 0.290 39 T C -0.437 174.252 174.700 -0.019 0.000 1.066 39 T CA -0.935 61.158 62.100 -0.011 0.000 1.012 39 T CB 1.104 69.967 68.868 -0.009 0.000 1.184 39 T HN 0.179 nan 8.240 nan 0.000 0.522 40 I N 1.828 122.385 120.570 -0.022 0.000 2.478 40 I HA 0.378 4.544 4.170 -0.006 0.000 0.287 40 I C 0.635 176.728 176.117 -0.039 0.000 1.042 40 I CA -0.629 60.651 61.300 -0.032 0.000 1.067 40 I CB 1.581 39.562 38.000 -0.031 0.000 1.233 40 I HN 0.945 nan 8.210 nan 0.000 0.431 41 S N 3.371 119.039 115.700 -0.053 0.000 2.563 41 S HA 0.051 4.517 4.470 -0.006 0.000 0.284 41 S C 1.399 175.956 174.600 -0.071 0.000 1.331 41 S CA 0.434 58.596 58.200 -0.064 0.000 1.047 41 S CB 0.472 63.617 63.200 -0.092 0.000 0.859 41 S HN 0.795 nan 8.310 nan 0.000 0.514 42 T N 1.229 115.741 114.554 -0.071 0.000 3.107 42 T HA 0.363 4.709 4.350 -0.006 0.000 0.249 42 T C 1.461 176.086 174.700 -0.125 0.000 1.096 42 T CA 0.608 62.660 62.100 -0.080 0.000 1.012 42 T CB -0.317 68.511 68.868 -0.067 0.000 0.977 42 T HN 1.603 nan 8.240 nan 0.000 0.527 43 G N 0.762 109.477 108.800 -0.142 0.000 2.199 43 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.254 43 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.254 43 G C 0.201 175.002 174.900 -0.166 0.000 0.982 43 G CA 0.193 45.183 45.100 -0.184 0.000 0.632 43 G HN 1.072 nan 8.290 nan 0.000 0.529 44 S N -0.041 115.543 115.700 -0.192 0.000 2.456 44 S HA 0.609 5.076 4.470 -0.006 0.000 0.316 44 S C 1.190 175.758 174.600 -0.054 0.000 1.089 44 S CA 0.050 58.097 58.200 -0.256 0.000 1.101 44 S CB 1.389 64.190 63.200 -0.664 0.000 0.995 44 S HN 1.027 nan 8.310 nan 0.000 0.468 45 L N 5.977 127.231 121.223 0.052 0.000 2.027 45 L HA 0.016 4.352 4.340 -0.006 0.000 0.206 45 L C 2.507 179.384 176.870 0.012 0.000 1.074 45 L CA 2.781 57.656 54.840 0.058 0.000 0.745 45 L CB -1.146 40.869 42.059 -0.074 0.000 0.898 45 L HN 0.884 nan 8.230 nan 0.000 0.433 46 S N -1.087 114.621 115.700 0.013 0.000 2.423 46 S HA -0.156 4.310 4.470 -0.006 0.000 0.231 46 S C 1.958 176.607 174.600 0.082 0.000 1.014 46 S CA 1.146 59.382 58.200 0.060 0.000 0.965 46 S CB -0.890 62.377 63.200 0.111 0.000 0.785 46 S HN 0.394 nan 8.310 nan 0.000 0.495 47 L N 2.226 123.496 121.223 0.079 0.000 2.131 47 L HA 0.131 4.467 4.340 -0.006 0.000 0.206 47 L C 1.506 178.397 176.870 0.035 0.000 1.087 47 L CA 1.805 56.693 54.840 0.080 0.000 0.767 47 L CB -0.974 41.133 42.059 0.079 0.000 0.917 47 L HN 0.047 nan 8.230 nan 0.000 0.441 48 D N -0.223 120.185 120.400 0.014 0.000 2.178 48 D HA -0.169 4.467 4.640 -0.006 0.000 0.201 48 D C 2.279 178.590 176.300 0.018 0.000 0.980 48 D CA 1.656 55.662 54.000 0.010 0.000 0.842 48 D CB -0.030 40.775 40.800 0.009 0.000 0.948 48 D HN 0.430 nan 8.370 nan 0.000 0.472 49 I N 0.684 121.270 120.570 0.026 0.000 2.277 49 I HA -0.161 4.005 4.170 -0.006 0.000 0.243 49 I C 2.416 178.550 176.117 0.027 0.000 1.094 49 I CA 0.760 62.076 61.300 0.026 0.000 1.393 49 I CB -0.194 37.823 38.000 0.027 0.000 1.078 49 I HN -0.091 nan 8.210 nan 0.000 0.417 50 A N 0.898 123.740 122.820 0.037 0.000 1.978 50 A HA -0.172 4.144 4.320 -0.006 0.000 0.220 50 A C 2.243 179.840 177.584 0.021 0.000 1.170 50 A CA 1.459 53.518 52.037 0.037 0.000 0.636 50 A CB -0.889 18.143 19.000 0.053 0.000 0.810 50 A HN 0.423 nan 8.150 nan 0.000 0.448 51 L N -1.564 119.669 121.223 0.017 0.000 2.465 51 L HA 0.036 4.372 4.340 -0.006 0.000 0.224 51 L C 2.168 179.038 176.870 0.000 0.000 1.145 51 L CA 0.653 55.495 54.840 0.004 0.000 0.834 51 L CB -0.377 41.685 42.059 0.005 0.000 0.944 51 L HN 0.626 nan 8.230 nan 0.000 0.451 52 G N -0.206 108.598 108.800 0.006 0.000 2.507 52 G HA2 -0.432 3.524 3.960 -0.006 0.000 0.240 52 G HA3 -0.432 3.524 3.960 -0.006 0.000 0.240 52 G C 1.039 175.943 174.900 0.006 0.000 1.119 52 G CA 0.566 45.669 45.100 0.006 0.000 0.664 52 G HN 0.482 nan 8.290 nan 0.000 0.516 53 A N 0.150 122.972 122.820 0.004 0.000 2.308 53 A HA 0.592 4.908 4.320 -0.006 0.000 0.217 53 A C 2.488 180.075 177.584 0.004 0.000 1.216 53 A CA 1.752 53.791 52.037 0.004 0.000 0.864 53 A CB -0.375 18.626 19.000 0.002 0.000 0.902 53 A HN 2.529 nan 8.150 nan 0.000 0.499 54 G N -2.603 106.200 108.800 0.005 0.000 2.175 54 G HA2 0.244 4.200 3.960 -0.006 0.000 0.244 54 G HA3 0.244 4.200 3.960 -0.006 0.000 0.244 54 G C 0.869 175.767 174.900 -0.003 0.000 0.982 54 G CA 0.381 45.483 45.100 0.005 0.000 0.641 54 G HN 2.096 nan 8.290 nan 0.000 0.527 55 G N -1.504 107.293 108.800 -0.005 0.000 2.317 55 G HA2 0.532 4.488 3.960 -0.006 0.000 0.293 55 G HA3 0.532 4.488 3.960 -0.006 0.000 0.293 55 G C -0.891 174.004 174.900 -0.008 0.000 1.287 55 G CA -0.527 44.566 45.100 -0.012 0.000 0.850 55 G HN 0.820 nan 8.290 nan 0.000 0.515 56 L N 2.207 123.424 121.223 -0.010 0.000 2.371 56 L HA 0.396 4.732 4.340 -0.006 0.000 0.272 56 L C -1.690 175.178 176.870 -0.004 0.000 1.124 56 L CA -1.628 53.209 54.840 -0.005 0.000 0.816 56 L CB 1.501 43.557 42.059 -0.005 0.000 1.129 56 L HN 0.316 nan 8.230 nan 0.000 0.448 57 P HA 0.091 nan 4.420 nan 0.000 0.276 57 P C -0.731 176.570 177.300 0.002 0.000 1.235 57 P CA -0.417 62.685 63.100 0.003 0.000 0.772 57 P CB 0.938 32.644 31.700 0.010 0.000 0.871 58 M N 1.939 121.538 119.600 -0.000 0.000 2.240 58 M HA 0.207 4.683 4.480 -0.006 0.000 0.333 58 M C 1.712 178.015 176.300 0.004 0.000 1.110 58 M CA 0.727 56.025 55.300 -0.003 0.000 1.173 58 M CB -0.655 31.942 32.600 -0.005 0.000 1.458 58 M HN 0.826 nan 8.290 nan 0.000 0.458 59 G N 1.896 110.696 108.800 0.001 0.000 2.189 59 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.267 59 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.267 59 G C 0.270 175.182 174.900 0.021 0.000 0.975 59 G CA 0.138 45.243 45.100 0.009 0.000 0.644 59 G HN 0.542 nan 8.290 nan 0.000 0.537 60 R N -0.619 119.894 120.500 0.021 0.000 2.873 60 R HA 0.740 5.076 4.340 -0.006 0.000 0.264 60 R C 0.213 176.537 176.300 0.040 0.000 1.026 60 R CA -1.173 54.951 56.100 0.041 0.000 1.002 60 R CB 0.889 31.214 30.300 0.042 0.000 1.174 60 R HN 0.216 nan 8.270 nan 0.000 0.488 61 I N 1.077 121.694 120.570 0.079 0.000 2.385 61 I HA 0.309 4.476 4.170 -0.006 0.000 0.294 61 I C -0.261 175.923 176.117 0.112 0.000 0.988 61 I CA -0.780 60.582 61.300 0.102 0.000 1.265 61 I CB 1.646 39.768 38.000 0.203 0.000 1.388 61 I HN -0.012 nan 8.210 nan 0.000 0.480 62 V N 5.620 125.594 119.914 0.101 0.000 2.735 62 V HA 0.377 4.493 4.120 -0.006 0.000 0.310 62 V C -0.425 175.768 176.094 0.164 0.000 1.061 62 V CA -0.675 61.687 62.300 0.103 0.000 0.913 62 V CB 2.085 33.939 31.823 0.051 0.000 1.005 62 V HN 0.745 nan 8.190 nan 0.000 0.428 63 E N 3.970 124.270 120.200 0.167 0.000 2.199 63 E HA 0.687 5.033 4.350 -0.006 0.000 0.269 63 E C -1.650 175.038 176.600 0.147 0.000 0.899 63 E CA -0.643 55.884 56.400 0.210 0.000 0.772 63 E CB 1.862 31.699 29.700 0.228 0.000 1.155 63 E HN 0.654 nan 8.360 nan 0.000 0.408 64 I N 5.460 126.117 120.570 0.145 0.000 2.468 64 I HA 0.320 4.486 4.170 -0.006 0.000 0.285 64 I C -1.188 174.995 176.117 0.111 0.000 1.039 64 I CA -0.982 60.349 61.300 0.051 0.000 1.074 64 I CB 0.885 38.914 38.000 0.048 0.000 1.228 64 I HN 0.514 nan 8.210 nan 0.000 0.436 65 Y N 4.120 124.450 120.300 0.051 0.000 2.576 65 Y HA 1.002 5.549 4.550 -0.004 0.000 0.346 65 Y C -0.180 175.740 175.900 0.034 0.000 1.018 65 Y CA -1.244 56.879 58.100 0.037 0.000 1.050 65 Y CB 2.027 40.500 38.460 0.021 0.000 1.280 65 Y HN 0.637 nan 8.280 nan 0.000 0.474 66 G N 0.902 109.848 108.800 0.244 0.000 2.328 66 G HA2 0.459 4.415 3.960 -0.006 0.000 0.295 66 G HA3 0.459 4.415 3.960 -0.006 0.000 0.295 66 G C -3.558 171.411 174.900 0.116 0.000 1.413 66 G CA -1.385 43.804 45.100 0.148 0.000 0.817 66 G HN 0.491 nan 8.290 nan 0.000 0.546 67 P HA 0.207 nan 4.420 nan 0.000 0.272 67 P C -0.055 177.271 177.300 0.042 0.000 1.254 67 P CA -0.348 62.784 63.100 0.054 0.000 0.795 67 P CB 0.525 32.249 31.700 0.039 0.000 1.022 68 E N 0.356 120.574 120.200 0.030 0.000 2.413 68 E HA 0.030 4.377 4.350 -0.006 0.000 0.263 68 E C -0.321 176.287 176.600 0.014 0.000 1.015 68 E CA 0.270 56.682 56.400 0.021 0.000 0.916 68 E CB -0.286 29.420 29.700 0.011 0.000 0.947 68 E HN 0.421 nan 8.360 nan 0.000 0.440 69 S N 1.280 116.984 115.700 0.008 0.000 3.490 69 S HA -0.232 4.234 4.470 -0.006 0.000 0.301 69 S C 0.893 175.500 174.600 0.012 0.000 1.233 69 S CA 0.971 59.168 58.200 -0.005 0.000 0.914 69 S CB -2.105 61.084 63.200 -0.019 0.000 1.047 69 S HN 0.749 nan 8.310 nan 0.000 0.602 70 S N 0.231 115.946 115.700 0.026 0.000 2.496 70 S HA 0.423 4.889 4.470 -0.006 0.000 0.224 70 S C 1.638 176.268 174.600 0.050 0.000 0.996 70 S CA 0.922 59.140 58.200 0.030 0.000 0.927 70 S CB 0.307 63.524 63.200 0.028 0.000 0.774 70 S HN 2.098 nan 8.310 nan 0.000 0.524 71 G N 1.229 110.069 108.800 0.066 0.000 2.159 71 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.170 71 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.170 71 G C 0.656 175.627 174.900 0.119 0.000 1.007 71 G CA 0.131 45.296 45.100 0.109 0.000 0.672 71 G HN 0.456 nan 8.290 nan 0.000 0.507 72 K N -0.135 120.322 120.400 0.095 0.000 2.032 72 K HA -0.089 4.227 4.320 -0.006 0.000 0.209 72 K C 2.511 179.179 176.600 0.113 0.000 1.048 72 K CA 1.947 58.292 56.287 0.096 0.000 0.927 72 K CB -0.348 32.206 32.500 0.088 0.000 0.712 72 K HN 0.298 nan 8.250 nan 0.000 0.441 73 T N 0.719 115.348 114.554 0.125 0.000 2.737 73 T HA -0.115 4.231 4.350 -0.006 0.000 0.265 73 T C 1.972 176.763 174.700 0.152 0.000 1.038 73 T CA 1.726 63.918 62.100 0.154 0.000 1.144 73 T CB -0.352 68.612 68.868 0.160 0.000 0.866 73 T HN 0.278 nan 8.240 nan 0.000 0.434 74 T N 2.463 117.123 114.554 0.177 0.000 2.665 74 T HA -0.101 4.245 4.350 -0.006 0.000 0.268 74 T C 1.850 176.605 174.700 0.092 0.000 1.035 74 T CA 0.974 63.190 62.100 0.193 0.000 1.151 74 T CB -0.490 68.529 68.868 0.253 0.000 0.862 74 T HN 0.077 nan 8.240 nan 0.000 0.438 75 L N 1.541 122.822 121.223 0.098 0.000 1.989 75 L HA -0.116 4.220 4.340 -0.006 0.000 0.211 75 L C 2.846 179.736 176.870 0.032 0.000 1.071 75 L CA 2.474 57.347 54.840 0.055 0.000 0.749 75 L CB -1.417 40.693 42.059 0.085 0.000 0.890 75 L HN 0.482 nan 8.230 nan 0.000 0.431 76 T N -3.134 111.458 114.554 0.063 0.000 2.788 76 T HA -0.190 4.156 4.350 -0.006 0.000 0.268 76 T C 2.061 176.786 174.700 0.041 0.000 1.044 76 T CA 1.546 63.685 62.100 0.064 0.000 1.139 76 T CB -0.767 68.172 68.868 0.117 0.000 0.867 76 T HN 0.368 nan 8.240 nan 0.000 0.454 77 L N 0.486 121.725 121.223 0.027 0.000 2.141 77 L HA -0.056 4.280 4.340 -0.006 0.000 0.209 77 L C 3.220 180.045 176.870 -0.075 0.000 1.094 77 L CA 1.254 56.071 54.840 -0.038 0.000 0.763 77 L CB -0.578 41.438 42.059 -0.073 0.000 0.908 77 L HN 0.350 nan 8.230 nan 0.000 0.437 78 Q N -0.725 119.032 119.800 -0.072 0.000 2.230 78 Q HA -0.114 4.223 4.340 -0.006 0.000 0.202 78 Q C 2.377 178.325 176.000 -0.086 0.000 0.963 78 Q CA 1.057 56.800 55.803 -0.100 0.000 0.866 78 Q CB 0.010 28.682 28.738 -0.110 0.000 0.931 78 Q HN 0.391 nan 8.270 nan 0.000 0.452 79 V N 1.268 121.149 119.914 -0.055 0.000 2.358 79 V HA -0.241 3.875 4.120 -0.006 0.000 0.246 79 V C 2.204 178.272 176.094 -0.044 0.000 1.047 79 V CA 1.407 63.679 62.300 -0.046 0.000 1.035 79 V CB -0.390 31.420 31.823 -0.021 0.000 0.658 79 V HN 0.296 nan 8.190 nan 0.000 0.452 80 I N 0.354 120.904 120.570 -0.034 0.000 2.179 80 I HA -0.256 3.910 4.170 -0.006 0.000 0.242 80 I C 2.685 178.768 176.117 -0.057 0.000 1.088 80 I CA 1.559 62.838 61.300 -0.034 0.000 1.357 80 I CB -0.597 37.389 38.000 -0.023 0.000 1.051 80 I HN 0.298 nan 8.210 nan 0.000 0.409 81 A N 0.739 123.512 122.820 -0.078 0.000 1.908 81 A HA -0.215 4.101 4.320 -0.006 0.000 0.218 81 A C 2.530 180.061 177.584 -0.089 0.000 1.181 81 A CA 2.027 54.009 52.037 -0.091 0.000 0.627 81 A CB -0.889 18.042 19.000 -0.115 0.000 0.818 81 A HN 0.456 nan 8.150 nan 0.000 0.445 82 A N -0.323 122.442 122.820 -0.093 0.000 1.933 82 A HA 0.171 4.487 4.320 -0.006 0.000 0.218 82 A C 2.488 180.029 177.584 -0.072 0.000 1.175 82 A CA 2.088 54.068 52.037 -0.095 0.000 0.628 82 A CB -0.931 18.008 19.000 -0.102 0.000 0.814 82 A HN 1.040 nan 8.150 nan 0.000 0.444 83 A N -0.706 122.079 122.820 -0.058 0.000 1.873 83 A HA -0.177 4.139 4.320 -0.006 0.000 0.215 83 A C 2.097 179.655 177.584 -0.044 0.000 1.186 83 A CA 1.518 53.527 52.037 -0.045 0.000 0.616 83 A CB -0.561 18.417 19.000 -0.035 0.000 0.823 83 A HN 0.627 nan 8.150 nan 0.000 0.442 84 Q N -0.962 118.810 119.800 -0.047 0.000 2.224 84 Q HA -0.095 4.241 4.340 -0.006 0.000 0.203 84 Q C 2.212 178.183 176.000 -0.048 0.000 0.970 84 Q CA 0.971 56.747 55.803 -0.044 0.000 0.865 84 Q CB -0.138 28.571 28.738 -0.048 0.000 0.922 84 Q HN 0.574 nan 8.270 nan 0.000 0.445 85 R N 0.838 121.303 120.500 -0.057 0.000 2.189 85 R HA -0.113 4.223 4.340 -0.006 0.000 0.223 85 R C 0.798 177.069 176.300 -0.049 0.000 1.092 85 R CA 0.957 57.022 56.100 -0.059 0.000 0.989 85 R CB 0.224 30.479 30.300 -0.075 0.000 0.876 85 R HN 0.297 nan 8.270 nan 0.000 0.457 86 E N -1.267 118.906 120.200 -0.045 0.000 2.444 86 E HA 0.123 4.469 4.350 -0.006 0.000 0.191 86 E C 0.480 177.062 176.600 -0.031 0.000 1.041 86 E CA 0.289 56.666 56.400 -0.037 0.000 0.883 86 E CB 1.002 30.680 29.700 -0.036 0.000 1.024 86 E HN 0.462 nan 8.360 nan 0.000 0.470 87 G N 2.142 110.923 108.800 -0.031 0.000 2.148 87 G HA2 -0.324 3.632 3.960 -0.006 0.000 0.254 87 G HA3 -0.324 3.632 3.960 -0.006 0.000 0.254 87 G C 0.083 174.969 174.900 -0.023 0.000 0.981 87 G CA 0.088 45.172 45.100 -0.026 0.000 0.670 87 G HN 0.176 nan 8.290 nan 0.000 0.528 88 K N 0.655 121.040 120.400 -0.025 0.000 2.185 88 K HA 0.456 4.772 4.320 -0.006 0.000 0.271 88 K C 0.203 176.791 176.600 -0.020 0.000 1.013 88 K CA -0.075 56.199 56.287 -0.022 0.000 0.943 88 K CB 0.774 33.260 32.500 -0.023 0.000 0.998 88 K HN 0.079 nan 8.250 nan 0.000 0.468 89 T N 2.395 116.940 114.554 -0.016 0.000 2.749 89 T HA 0.185 4.531 4.350 -0.006 0.000 0.295 89 T C -0.285 174.409 174.700 -0.009 0.000 0.936 89 T CA -0.367 61.726 62.100 -0.012 0.000 1.060 89 T CB -0.030 68.832 68.868 -0.010 0.000 0.904 89 T HN 0.516 nan 8.240 nan 0.000 0.500 90 C N 3.031 122.329 119.300 -0.004 0.000 2.493 90 C HA 0.941 5.397 4.460 -0.006 0.000 0.326 90 C C 0.518 175.524 174.990 0.027 0.000 1.200 90 C CA -0.915 58.108 59.018 0.007 0.000 1.739 90 C CB 0.803 28.547 27.740 0.008 0.000 2.300 90 C HN 1.005 nan 8.230 nan 0.000 0.500 91 A N 1.431 124.275 122.820 0.040 0.000 2.401 91 A HA 0.859 5.175 4.320 -0.006 0.000 0.310 91 A C -1.388 176.275 177.584 0.131 0.000 1.075 91 A CA -0.270 51.806 52.037 0.065 0.000 0.746 91 A CB 0.976 19.988 19.000 0.020 0.000 1.277 91 A HN 0.809 nan 8.150 nan 0.000 0.425 92 F N 3.647 123.585 119.950 -0.021 0.000 2.445 92 F HA 0.552 5.076 4.527 -0.006 0.000 0.348 92 F C -0.916 174.883 175.800 -0.000 0.000 1.125 92 F CA -1.101 56.892 58.000 -0.012 0.000 0.983 92 F CB 1.094 40.093 39.000 -0.002 0.000 1.198 92 F HN 0.355 nan 8.300 nan 0.000 0.436 93 I N 4.806 125.160 120.570 -0.362 0.000 2.291 93 I HA 0.189 4.355 4.170 -0.006 0.000 0.290 93 I C -0.450 175.396 176.117 -0.451 0.000 1.050 93 I CA -0.393 60.748 61.300 -0.265 0.000 1.245 93 I CB 0.660 38.557 38.000 -0.171 0.000 1.405 93 I HN 0.503 nan 8.210 nan 0.000 0.478 94 D N 5.149 125.394 120.400 -0.259 0.000 2.256 94 D HA 0.625 5.261 4.640 -0.006 0.000 0.240 94 D C 0.263 176.597 176.300 0.057 0.000 1.062 94 D CA -0.398 53.510 54.000 -0.154 0.000 0.832 94 D CB 1.915 42.807 40.800 0.153 0.000 1.135 94 D HN 0.587 nan 8.370 nan 0.000 0.484 95 A N 3.729 126.546 122.820 -0.005 0.000 2.508 95 A HA 0.155 4.471 4.320 -0.006 0.000 0.250 95 A C 1.202 178.639 177.584 -0.245 0.000 1.208 95 A CA -0.237 51.765 52.037 -0.060 0.000 0.960 95 A CB 0.244 19.209 19.000 -0.057 0.000 1.099 95 A HN 0.548 nan 8.150 nan 0.000 0.542 96 E N -0.167 119.971 120.200 -0.104 0.000 2.251 96 E HA 0.050 4.396 4.350 -0.006 0.000 0.194 96 E C -0.584 175.999 176.600 -0.028 0.000 0.964 96 E CA 0.384 56.725 56.400 -0.097 0.000 0.868 96 E CB -0.267 29.452 29.700 0.031 0.000 0.828 96 E HN 0.791 nan 8.360 nan 0.000 0.481 97 H N -0.592 118.532 119.070 0.090 0.000 2.748 97 H HA -0.174 4.379 4.556 -0.004 0.000 0.322 97 H C 0.335 175.710 175.328 0.077 0.000 1.208 97 H CA 0.040 56.139 56.048 0.086 0.000 1.151 97 H CB -1.261 28.533 29.762 0.053 0.000 1.505 97 H HN 0.244 nan 8.280 nan 0.000 0.429 98 A N 0.509 123.454 122.820 0.209 0.000 2.653 98 A HA 0.243 4.559 4.320 -0.006 0.000 0.248 98 A C 0.466 178.111 177.584 0.101 0.000 1.211 98 A CA -0.435 51.678 52.037 0.127 0.000 0.991 98 A CB 0.657 19.713 19.000 0.095 0.000 1.252 98 A HN 0.213 nan 8.150 nan 0.000 0.593 99 L N 1.432 122.724 121.223 0.115 0.000 2.540 99 L HA 0.229 4.565 4.340 -0.006 0.000 0.276 99 L C -0.428 176.441 176.870 -0.001 0.000 1.212 99 L CA 0.570 55.415 54.840 0.009 0.000 0.893 99 L CB 0.334 42.303 42.059 -0.149 0.000 1.138 99 L HN 0.226 nan 8.230 nan 0.000 0.491 100 D N 7.322 127.731 120.400 0.014 0.000 2.473 100 D HA 0.276 4.912 4.640 -0.006 0.000 0.226 100 D C -1.802 174.516 176.300 0.030 0.000 1.089 100 D CA -2.027 51.993 54.000 0.033 0.000 0.883 100 D CB 1.533 42.368 40.800 0.058 0.000 1.029 100 D HN 0.399 nan 8.370 nan 0.000 0.517 101 P HA -0.120 nan 4.420 nan 0.000 0.219 101 P C 1.805 179.099 177.300 -0.010 0.000 1.146 101 P CA 0.633 63.713 63.100 -0.034 0.000 0.808 101 P CB 0.699 32.374 31.700 -0.041 0.000 0.779 102 I N -1.482 119.102 120.570 0.024 0.000 2.163 102 I HA -0.260 3.906 4.170 -0.006 0.000 0.240 102 I C 2.777 178.937 176.117 0.072 0.000 1.081 102 I CA 1.467 62.789 61.300 0.037 0.000 1.353 102 I CB -0.928 37.099 38.000 0.045 0.000 1.054 102 I HN -0.125 nan 8.210 nan 0.000 0.407 103 Y N 1.891 122.170 120.300 -0.034 0.000 2.224 103 Y HA -0.242 4.304 4.550 -0.006 0.000 0.289 103 Y C 2.473 178.349 175.900 -0.040 0.000 1.146 103 Y CA 1.106 59.188 58.100 -0.031 0.000 1.182 103 Y CB -0.497 37.944 38.460 -0.032 0.000 0.983 103 Y HN 0.119 nan 8.280 nan 0.000 0.524 104 A N 0.722 123.483 122.820 -0.098 0.000 1.902 104 A HA -0.195 4.121 4.320 -0.006 0.000 0.217 104 A C 2.359 179.830 177.584 -0.189 0.000 1.181 104 A CA 1.830 53.746 52.037 -0.201 0.000 0.623 104 A CB -0.591 18.325 19.000 -0.140 0.000 0.818 104 A HN 0.524 nan 8.150 nan 0.000 0.443 105 R N -0.302 120.126 120.500 -0.120 0.000 2.092 105 R HA -0.087 4.249 4.340 -0.006 0.000 0.231 105 R C 2.113 178.347 176.300 -0.110 0.000 1.119 105 R CA 1.461 57.502 56.100 -0.098 0.000 0.970 105 R CB -0.300 29.965 30.300 -0.060 0.000 0.864 105 R HN 0.506 nan 8.270 nan 0.000 0.440 106 K N 0.694 121.022 120.400 -0.119 0.000 2.152 106 K HA -0.085 4.231 4.320 -0.006 0.000 0.206 106 K C 1.815 178.315 176.600 -0.166 0.000 1.048 106 K CA 1.005 57.225 56.287 -0.111 0.000 0.933 106 K CB -0.043 32.416 32.500 -0.069 0.000 0.721 106 K HN 0.190 nan 8.250 nan 0.000 0.447 107 L N -0.481 120.580 121.223 -0.270 0.000 2.599 107 L HA 0.060 4.396 4.340 -0.006 0.000 0.230 107 L C 1.167 177.930 176.870 -0.179 0.000 1.141 107 L CA 0.496 55.179 54.840 -0.261 0.000 0.877 107 L CB -0.022 41.809 42.059 -0.379 0.000 1.009 107 L HN 0.493 nan 8.230 nan 0.000 0.447 108 G N -0.385 108.327 108.800 -0.147 0.000 2.179 108 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.220 108 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.220 108 G C 0.265 175.100 174.900 -0.108 0.000 0.990 108 G CA -0.135 44.896 45.100 -0.116 0.000 0.646 108 G HN 0.058 nan 8.290 nan 0.000 0.517 109 V N 1.722 121.561 119.914 -0.124 0.000 2.585 109 V HA 0.345 4.461 4.120 -0.006 0.000 0.296 109 V C 0.622 176.663 176.094 -0.089 0.000 1.035 109 V CA 0.558 62.792 62.300 -0.109 0.000 1.084 109 V CB 1.567 33.312 31.823 -0.131 0.000 0.953 109 V HN 0.387 nan 8.190 nan 0.000 0.483 110 D N 4.950 125.306 120.400 -0.074 0.000 2.494 110 D HA 0.162 4.798 4.640 -0.006 0.000 0.217 110 D C 1.035 177.299 176.300 -0.060 0.000 1.153 110 D CA -0.313 53.651 54.000 -0.060 0.000 0.954 110 D CB 0.363 41.133 40.800 -0.049 0.000 1.034 110 D HN 0.291 nan 8.370 nan 0.000 0.518 111 I N 2.263 122.794 120.570 -0.065 0.000 2.163 111 I HA -0.233 3.933 4.170 -0.006 0.000 0.243 111 I C 1.403 177.491 176.117 -0.047 0.000 1.085 111 I CA 1.047 62.307 61.300 -0.067 0.000 1.347 111 I CB -0.499 37.460 38.000 -0.068 0.000 1.044 111 I HN 0.410 nan 8.210 nan 0.000 0.408 112 D N 0.926 121.303 120.400 -0.038 0.000 2.158 112 D HA -0.186 4.450 4.640 -0.006 0.000 0.197 112 D C 1.496 177.782 176.300 -0.023 0.000 0.995 112 D CA 1.154 55.137 54.000 -0.028 0.000 0.846 112 D CB -0.315 40.470 40.800 -0.025 0.000 0.941 112 D HN 0.399 nan 8.370 nan 0.000 0.456 113 N N 0.123 118.807 118.700 -0.026 0.000 2.230 113 N HA 0.029 4.765 4.740 -0.006 0.000 0.202 113 N C 0.164 175.664 175.510 -0.016 0.000 1.119 113 N CA -0.208 52.830 53.050 -0.020 0.000 0.851 113 N CB 0.808 39.283 38.487 -0.021 0.000 0.990 113 N HN 0.150 nan 8.380 nan 0.000 0.497 114 L N 1.928 123.139 121.223 -0.021 0.000 2.313 114 L HA 0.293 4.630 4.340 -0.006 0.000 0.282 114 L C -0.191 176.687 176.870 0.013 0.000 1.092 114 L CA -0.199 54.635 54.840 -0.010 0.000 0.831 114 L CB 0.349 42.385 42.059 -0.038 0.000 1.159 114 L HN -0.059 nan 8.230 nan 0.000 0.442 115 L N 5.154 126.395 121.223 0.030 0.000 2.417 115 L HA 0.315 4.651 4.340 -0.006 0.000 0.268 115 L C -0.032 176.889 176.870 0.084 0.000 1.158 115 L CA -0.105 54.759 54.840 0.041 0.000 0.819 115 L CB 1.099 43.177 42.059 0.031 0.000 1.112 115 L HN 0.750 nan 8.230 nan 0.000 0.458 116 C N 2.116 121.465 119.300 0.082 0.000 2.783 116 C HA 0.717 5.173 4.460 -0.006 0.000 0.312 116 C C -0.385 174.658 174.990 0.088 0.000 1.182 116 C CA -0.360 58.739 59.018 0.134 0.000 1.432 116 C CB 1.752 29.580 27.740 0.147 0.000 1.933 116 C HN 0.817 nan 8.230 nan 0.000 0.473 117 S N 3.138 118.890 115.700 0.087 0.000 2.547 117 S HA 0.604 5.070 4.470 -0.006 0.000 0.281 117 S C -1.297 173.332 174.600 0.049 0.000 1.118 117 S CA -0.305 57.922 58.200 0.046 0.000 0.947 117 S CB 1.443 64.655 63.200 0.020 0.000 1.053 117 S HN 0.839 nan 8.310 nan 0.000 0.482 118 Q N 4.026 123.852 119.800 0.043 0.000 2.965 118 Q HA 0.303 4.639 4.340 -0.006 0.000 0.288 118 Q C -2.357 173.681 176.000 0.063 0.000 0.974 118 Q CA -1.737 54.105 55.803 0.065 0.000 0.849 118 Q CB 1.129 29.868 28.738 0.002 0.000 1.280 118 Q HN 0.555 nan 8.270 nan 0.000 0.441 119 P HA -0.062 nan 4.420 nan 0.000 0.267 119 P C -0.214 177.118 177.300 0.054 0.000 1.201 119 P CA 0.146 63.271 63.100 0.041 0.000 0.775 119 P CB 1.293 33.009 31.700 0.027 0.000 0.854 120 D N -0.183 120.239 120.400 0.037 0.000 2.194 120 D HA -0.025 4.611 4.640 -0.006 0.000 0.204 120 D C 1.061 177.378 176.300 0.029 0.000 0.964 120 D CA 1.414 55.436 54.000 0.036 0.000 0.846 120 D CB 0.151 40.966 40.800 0.025 0.000 0.962 120 D HN 0.585 nan 8.370 nan 0.000 0.490 121 T N -4.484 110.083 114.554 0.022 0.000 2.841 121 T HA 0.513 4.860 4.350 -0.006 0.000 0.296 121 T C 1.263 175.970 174.700 0.012 0.000 1.166 121 T CA -0.388 61.720 62.100 0.014 0.000 1.007 121 T CB 1.681 70.554 68.868 0.009 0.000 1.253 121 T HN -0.102 nan 8.240 nan 0.000 0.511 122 G N 0.248 109.051 108.800 0.005 0.000 2.418 122 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.217 122 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.217 122 G C 1.034 175.940 174.900 0.009 0.000 1.158 122 G CA 0.886 45.989 45.100 0.005 0.000 0.771 122 G HN 0.783 nan 8.290 nan 0.000 0.545 123 E N 0.064 120.267 120.200 0.005 0.000 2.077 123 E HA -0.121 4.225 4.350 -0.006 0.000 0.193 123 E C 2.412 179.017 176.600 0.009 0.000 0.989 123 E CA 1.157 57.560 56.400 0.005 0.000 0.800 123 E CB -0.311 29.390 29.700 0.002 0.000 0.746 123 E HN 0.605 nan 8.360 nan 0.000 0.452 124 Q N -0.121 119.685 119.800 0.010 0.000 2.124 124 Q HA -0.155 4.181 4.340 -0.006 0.000 0.202 124 Q C 2.062 178.069 176.000 0.013 0.000 0.977 124 Q CA 1.410 57.220 55.803 0.011 0.000 0.850 124 Q CB -0.130 28.615 28.738 0.012 0.000 0.901 124 Q HN 0.312 nan 8.270 nan 0.000 0.429 125 A N 0.799 123.629 122.820 0.017 0.000 1.858 125 A HA -0.177 4.139 4.320 -0.006 0.000 0.216 125 A C 2.038 179.638 177.584 0.026 0.000 1.190 125 A CA 1.275 53.324 52.037 0.019 0.000 0.617 125 A CB -0.798 18.218 19.000 0.027 0.000 0.827 125 A HN 0.437 nan 8.150 nan 0.000 0.443 126 L N -0.609 120.637 121.223 0.039 0.000 2.083 126 L HA -0.216 4.120 4.340 -0.006 0.000 0.209 126 L C 2.607 179.490 176.870 0.022 0.000 1.083 126 L CA 1.638 56.507 54.840 0.049 0.000 0.752 126 L CB -0.598 41.487 42.059 0.044 0.000 0.899 126 L HN 0.495 nan 8.230 nan 0.000 0.433 127 E N 0.157 120.365 120.200 0.012 0.000 2.107 127 E HA -0.173 4.174 4.350 -0.006 0.000 0.191 127 E C 2.311 178.912 176.600 0.001 0.000 0.982 127 E CA 1.014 57.416 56.400 0.005 0.000 0.809 127 E CB -0.044 29.659 29.700 0.004 0.000 0.756 127 E HN 0.512 nan 8.360 nan 0.000 0.459 128 I N 0.838 121.408 120.570 0.001 0.000 2.226 128 I HA -0.298 3.868 4.170 -0.006 0.000 0.245 128 I C 2.457 178.567 176.117 -0.012 0.000 1.100 128 I CA 0.601 61.899 61.300 -0.004 0.000 1.374 128 I CB -0.277 37.721 38.000 -0.004 0.000 1.057 128 I HN 0.230 nan 8.210 nan 0.000 0.413 129 C N 0.543 119.834 119.300 -0.015 0.000 2.413 129 C HA -0.223 4.233 4.460 -0.006 0.000 0.276 129 C C 2.579 177.553 174.990 -0.026 0.000 1.236 129 C CA 1.500 60.498 59.018 -0.033 0.000 1.735 129 C CB -0.986 26.733 27.740 -0.036 0.000 2.031 129 C HN 0.554 nan 8.230 nan 0.000 0.474 130 D N 0.364 120.756 120.400 -0.012 0.000 2.117 130 D HA -0.076 4.560 4.640 -0.006 0.000 0.197 130 D C 2.145 178.439 176.300 -0.011 0.000 0.987 130 D CA 1.509 55.502 54.000 -0.011 0.000 0.829 130 D CB -0.122 40.674 40.800 -0.006 0.000 0.961 130 D HN 0.404 nan 8.370 nan 0.000 0.460 131 A N 0.072 122.887 122.820 -0.009 0.000 1.902 131 A HA -0.098 4.218 4.320 -0.006 0.000 0.217 131 A C 2.361 179.940 177.584 -0.010 0.000 1.181 131 A CA 1.074 53.106 52.037 -0.007 0.000 0.623 131 A CB -0.847 18.150 19.000 -0.005 0.000 0.818 131 A HN 0.355 nan 8.150 nan 0.000 0.443 132 L N -0.883 120.331 121.223 -0.014 0.000 2.093 132 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 132 L C 3.078 179.938 176.870 -0.018 0.000 1.085 132 L CA 0.923 55.753 54.840 -0.016 0.000 0.755 132 L CB -0.587 41.459 42.059 -0.021 0.000 0.904 132 L HN 0.454 nan 8.230 nan 0.000 0.435 133 A N 0.288 123.096 122.820 -0.021 0.000 1.855 133 A HA -0.189 4.127 4.320 -0.006 0.000 0.215 133 A C 2.349 179.926 177.584 -0.012 0.000 1.191 133 A CA 1.341 53.366 52.037 -0.019 0.000 0.613 133 A CB -0.488 18.499 19.000 -0.021 0.000 0.829 133 A HN 0.290 nan 8.150 nan 0.000 0.442 134 R N 0.385 120.880 120.500 -0.009 0.000 2.293 134 R HA -0.091 4.245 4.340 -0.006 0.000 0.219 134 R C 2.338 178.635 176.300 -0.005 0.000 1.091 134 R CA 1.212 57.308 56.100 -0.005 0.000 1.004 134 R CB -0.304 29.993 30.300 -0.004 0.000 0.865 134 R HN 0.745 nan 8.270 nan 0.000 0.469 135 S N -0.615 115.081 115.700 -0.006 0.000 2.453 135 S HA -0.029 4.437 4.470 -0.006 0.000 0.231 135 S C 1.633 176.229 174.600 -0.005 0.000 1.005 135 S CA 0.764 58.961 58.200 -0.006 0.000 0.949 135 S CB 0.036 63.232 63.200 -0.006 0.000 0.774 135 S HN 0.468 nan 8.310 nan 0.000 0.510 136 G N 0.708 109.504 108.800 -0.006 0.000 2.166 136 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.260 136 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.260 136 G C 0.549 175.445 174.900 -0.007 0.000 0.986 136 G CA 0.154 45.251 45.100 -0.006 0.000 0.683 136 G HN 1.550 nan 8.290 nan 0.000 0.527 137 A N -1.137 121.678 122.820 -0.008 0.000 2.545 137 A HA 0.701 5.017 4.320 -0.006 0.000 0.263 137 A C 0.377 177.956 177.584 -0.009 0.000 1.202 137 A CA 0.773 52.805 52.037 -0.008 0.000 0.959 137 A CB 0.985 19.981 19.000 -0.006 0.000 1.124 137 A HN 0.984 nan 8.150 nan 0.000 0.543 138 V N 0.905 120.812 119.914 -0.011 0.000 2.531 138 V HA 0.262 4.378 4.120 -0.006 0.000 0.301 138 V C -0.133 175.951 176.094 -0.016 0.000 1.034 138 V CA -0.600 61.692 62.300 -0.013 0.000 0.865 138 V CB 1.707 33.521 31.823 -0.015 0.000 0.995 138 V HN 0.410 nan 8.190 nan 0.000 0.424 139 D N 2.466 122.856 120.400 -0.016 0.000 2.201 139 D HA 0.077 4.713 4.640 -0.006 0.000 0.209 139 D C 0.263 176.549 176.300 -0.023 0.000 0.961 139 D CA 1.237 55.226 54.000 -0.018 0.000 0.861 139 D CB 1.071 41.861 40.800 -0.017 0.000 0.997 139 D HN 0.350 nan 8.370 nan 0.000 0.486 140 V N 1.695 121.595 119.914 -0.022 0.000 2.638 140 V HA 0.394 4.510 4.120 -0.006 0.000 0.306 140 V C -0.431 175.646 176.094 -0.028 0.000 1.052 140 V CA -0.685 61.599 62.300 -0.027 0.000 0.885 140 V CB 2.680 34.492 31.823 -0.018 0.000 0.999 140 V HN -0.062 nan 8.190 nan 0.000 0.424 141 I N 4.462 124.997 120.570 -0.058 0.000 2.447 141 I HA 0.540 4.707 4.170 -0.006 0.000 0.287 141 I C -0.810 175.235 176.117 -0.120 0.000 1.023 141 I CA -0.834 60.417 61.300 -0.082 0.000 1.083 141 I CB 2.157 40.083 38.000 -0.123 0.000 1.245 141 I HN 0.271 nan 8.210 nan 0.000 0.434 142 V N 7.075 126.941 119.914 -0.080 0.000 2.417 142 V HA 0.409 4.525 4.120 -0.006 0.000 0.291 142 V C -0.138 175.805 176.094 -0.250 0.000 1.024 142 V CA -0.678 61.561 62.300 -0.102 0.000 0.861 142 V CB 2.197 34.067 31.823 0.079 0.000 0.985 142 V HN 0.393 nan 8.190 nan 0.000 0.436 143 V N 3.746 123.505 119.914 -0.258 0.000 2.357 143 V HA 0.480 4.596 4.120 -0.006 0.000 0.284 143 V C -0.632 175.372 176.094 -0.150 0.000 1.018 143 V CA -0.401 61.757 62.300 -0.236 0.000 0.841 143 V CB 1.651 33.396 31.823 -0.130 0.000 0.991 143 V HN 0.861 nan 8.190 nan 0.000 0.437 144 D N 3.483 123.712 120.400 -0.284 0.000 2.469 144 D HA 0.567 5.203 4.640 -0.006 0.000 0.251 144 D C -0.270 175.972 176.300 -0.096 0.000 1.173 144 D CA 0.105 54.020 54.000 -0.142 0.000 0.882 144 D CB 1.884 42.609 40.800 -0.125 0.000 1.129 144 D HN 0.675 nan 8.370 nan 0.000 0.549 145 S N 0.989 116.671 115.700 -0.030 0.000 2.740 145 S HA 0.430 4.896 4.470 -0.006 0.000 0.300 145 S C 0.978 175.600 174.600 0.037 0.000 1.147 145 S CA -0.626 57.587 58.200 0.022 0.000 0.871 145 S CB 1.261 64.479 63.200 0.031 0.000 1.173 145 S HN 0.003 nan 8.310 nan 0.000 0.510 146 V N 1.315 121.264 119.914 0.060 0.000 2.358 146 V HA -0.060 4.056 4.120 -0.006 0.000 0.246 146 V C 3.023 179.100 176.094 -0.028 0.000 1.047 146 V CA 2.351 64.652 62.300 0.002 0.000 1.035 146 V CB -1.584 30.198 31.823 -0.068 0.000 0.658 146 V HN 1.008 nan 8.190 nan 0.000 0.452 147 A N -0.193 122.616 122.820 -0.019 0.000 2.076 147 A HA -0.042 4.274 4.320 -0.006 0.000 0.220 147 A C 2.092 179.657 177.584 -0.031 0.000 1.160 147 A CA 1.860 53.880 52.037 -0.027 0.000 0.653 147 A CB -0.447 18.544 19.000 -0.016 0.000 0.801 147 A HN 0.620 nan 8.150 nan 0.000 0.455 148 A N -1.519 121.283 122.820 -0.031 0.000 2.387 148 A HA 0.494 4.810 4.320 -0.006 0.000 0.234 148 A C 0.417 177.978 177.584 -0.040 0.000 1.253 148 A CA -0.199 51.810 52.037 -0.047 0.000 0.894 148 A CB -0.100 18.858 19.000 -0.071 0.000 0.963 148 A HN 0.251 nan 8.150 nan 0.000 0.508 149 L N 2.361 123.567 121.223 -0.028 0.000 2.423 149 L HA 0.180 4.517 4.340 -0.006 0.000 0.249 149 L C 0.169 177.026 176.870 -0.022 0.000 1.276 149 L CA 0.528 55.356 54.840 -0.019 0.000 1.199 149 L CB -0.718 41.333 42.059 -0.013 0.000 1.407 149 L HN 0.110 nan 8.230 nan 0.000 0.410 150 T N 3.117 117.659 114.554 -0.020 0.000 2.853 150 T HA 0.160 4.506 4.350 -0.006 0.000 0.298 150 T C -2.194 172.499 174.700 -0.011 0.000 0.978 150 T CA -0.836 61.254 62.100 -0.017 0.000 1.152 150 T CB 0.325 69.184 68.868 -0.016 0.000 0.914 150 T HN 0.179 nan 8.240 nan 0.000 0.539 151 P HA 0.136 nan 4.420 nan 0.000 0.269 151 P C 0.941 178.238 177.300 -0.005 0.000 1.209 151 P CA -0.482 62.612 63.100 -0.010 0.000 0.776 151 P CB 0.702 32.395 31.700 -0.012 0.000 0.876 152 K N 3.087 123.486 120.400 -0.002 0.000 2.034 152 K HA -0.289 4.027 4.320 -0.006 0.000 0.214 152 K C 1.815 178.414 176.600 -0.001 0.000 1.051 152 K CA 2.227 58.514 56.287 0.000 0.000 0.931 152 K CB -0.741 31.760 32.500 0.001 0.000 0.715 152 K HN 0.475 nan 8.250 nan 0.000 0.446 153 A N 1.092 123.911 122.820 -0.002 0.000 1.917 153 A HA -0.264 4.052 4.320 -0.006 0.000 0.219 153 A C 2.011 179.593 177.584 -0.003 0.000 1.182 153 A CA 2.062 54.098 52.037 -0.002 0.000 0.633 153 A CB -0.685 18.313 19.000 -0.003 0.000 0.819 153 A HN 0.628 nan 8.150 nan 0.000 0.448 154 E N -0.600 119.598 120.200 -0.005 0.000 2.265 154 E HA -0.118 4.229 4.350 -0.006 0.000 0.196 154 E C 1.674 178.272 176.600 -0.004 0.000 0.996 154 E CA 0.871 57.268 56.400 -0.005 0.000 0.832 154 E CB -0.152 29.543 29.700 -0.009 0.000 0.756 154 E HN 0.735 nan 8.360 nan 0.000 0.491 155 I N 0.359 120.928 120.570 -0.002 0.000 2.703 155 I HA -0.054 4.113 4.170 -0.006 0.000 0.259 155 I C 0.944 177.063 176.117 0.002 0.000 1.151 155 I CA 0.469 61.769 61.300 0.001 0.000 1.470 155 I CB 0.115 38.117 38.000 0.004 0.000 1.112 155 I HN 0.021 nan 8.210 nan 0.000 0.437 168 A N 0.339 123.141 122.820 -0.030 0.000 1.933 168 A HA -0.071 4.245 4.320 -0.006 0.000 0.218 168 A C 2.036 179.610 177.584 -0.017 0.000 1.175 168 A CA 1.955 53.976 52.037 -0.027 0.000 0.628 168 A CB -0.604 18.386 19.000 -0.018 0.000 0.814 168 A HN 0.553 nan 8.150 nan 0.000 0.444 169 R N -1.193 119.299 120.500 -0.012 0.000 2.075 169 R HA -0.072 4.264 4.340 -0.006 0.000 0.232 169 R C 2.347 178.640 176.300 -0.011 0.000 1.126 169 R CA 1.501 57.597 56.100 -0.006 0.000 0.963 169 R CB -0.465 29.832 30.300 -0.005 0.000 0.858 169 R HN 0.695 nan 8.270 nan 0.000 0.435 170 M N 0.291 119.879 119.600 -0.019 0.000 2.106 170 M HA -0.222 4.254 4.480 -0.006 0.000 0.259 170 M C 1.823 178.102 176.300 -0.035 0.000 1.068 170 M CA 1.660 56.945 55.300 -0.024 0.000 1.100 170 M CB 0.047 32.632 32.600 -0.026 0.000 1.351 170 M HN 0.099 nan 8.290 nan 0.000 0.404 171 M N -0.278 119.292 119.600 -0.050 0.000 2.117 171 M HA -0.129 4.347 4.480 -0.006 0.000 0.262 171 M C 2.225 178.493 176.300 -0.053 0.000 1.065 171 M CA 1.537 56.791 55.300 -0.077 0.000 1.114 171 M CB -1.449 31.086 32.600 -0.108 0.000 1.361 171 M HN 0.298 nan 8.290 nan 0.000 0.408 172 S N 0.252 115.946 115.700 -0.011 0.000 2.423 172 S HA -0.114 4.352 4.470 -0.006 0.000 0.231 172 S C 1.812 176.410 174.600 -0.004 0.000 1.014 172 S CA 0.683 58.899 58.200 0.026 0.000 0.965 172 S CB -0.071 63.162 63.200 0.054 0.000 0.785 172 S HN 0.423 nan 8.310 nan 0.000 0.495 173 Q N 1.775 121.565 119.800 -0.017 0.000 1.857 173 Q HA -0.050 4.287 4.340 -0.006 0.000 0.237 173 Q C 2.162 178.139 176.000 -0.040 0.000 1.004 173 Q CA 1.782 57.573 55.803 -0.019 0.000 0.881 173 Q CB -0.987 27.741 28.738 -0.016 0.000 0.946 173 Q HN 0.561 nan 8.270 nan 0.000 0.421 174 A N -0.319 122.471 122.820 -0.049 0.000 2.337 174 A HA 0.082 4.399 4.320 -0.006 0.000 0.227 174 A C 1.743 179.261 177.584 -0.110 0.000 1.259 174 A CA 0.082 52.084 52.037 -0.059 0.000 0.870 174 A CB -0.234 18.748 19.000 -0.029 0.000 0.927 174 A HN 0.276 nan 8.150 nan 0.000 0.497 175 M N 0.134 119.621 119.600 -0.189 0.000 2.175 175 M HA -0.037 4.439 4.480 -0.006 0.000 0.264 175 M C 2.000 177.940 176.300 -0.599 0.000 1.063 175 M CA 1.758 56.842 55.300 -0.360 0.000 1.119 175 M CB -0.440 31.888 32.600 -0.452 0.000 1.377 175 M HN 0.522 nan 8.290 nan 0.000 0.415 176 R N -0.266 119.907 120.500 -0.545 0.000 2.075 176 R HA -0.171 4.165 4.340 -0.006 0.000 0.232 176 R C 2.290 178.512 176.300 -0.131 0.000 1.126 176 R CA 1.817 57.709 56.100 -0.347 0.000 0.963 176 R CB -0.309 29.971 30.300 -0.032 0.000 0.858 176 R HN 0.405 nan 8.270 nan 0.000 0.435 177 K N 0.473 120.815 120.400 -0.096 0.000 2.057 177 K HA -0.099 4.217 4.320 -0.006 0.000 0.206 177 K C 2.147 178.723 176.600 -0.040 0.000 1.050 177 K CA 1.129 57.391 56.287 -0.042 0.000 0.935 177 K CB -0.128 32.354 32.500 -0.030 0.000 0.715 177 K HN 0.260 nan 8.250 nan 0.000 0.439 178 L N 0.676 121.864 121.223 -0.058 0.000 2.012 178 L HA -0.187 4.149 4.340 -0.006 0.000 0.210 178 L C 2.420 179.278 176.870 -0.020 0.000 1.073 178 L CA 1.656 56.478 54.840 -0.030 0.000 0.748 178 L CB -0.538 41.515 42.059 -0.009 0.000 0.891 178 L HN 0.328 nan 8.230 nan 0.000 0.431 179 A N -0.204 122.592 122.820 -0.040 0.000 1.908 179 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 179 A C 2.280 179.888 177.584 0.040 0.000 1.181 179 A CA 1.755 53.805 52.037 0.023 0.000 0.627 179 A CB -1.313 17.725 19.000 0.064 0.000 0.818 179 A HN 0.541 nan 8.150 nan 0.000 0.445 180 G N -0.096 108.721 108.800 0.029 0.000 2.421 180 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.216 180 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.216 180 G C 1.429 176.343 174.900 0.022 0.000 1.171 180 G CA 1.025 46.147 45.100 0.035 0.000 0.775 180 G HN 0.546 nan 8.290 nan 0.000 0.543 181 N N 0.422 119.128 118.700 0.010 0.000 2.244 181 N HA 0.001 4.737 4.740 -0.006 0.000 0.183 181 N C 2.310 177.822 175.510 0.004 0.000 1.016 181 N CA 0.548 53.601 53.050 0.005 0.000 0.866 181 N CB -0.197 38.289 38.487 -0.002 0.000 0.980 181 N HN 0.295 nan 8.380 nan 0.000 0.430 182 L N 0.809 122.035 121.223 0.004 0.000 2.027 182 L HA -0.146 4.190 4.340 -0.006 0.000 0.206 182 L C 2.454 179.329 176.870 0.009 0.000 1.074 182 L CA 1.092 55.932 54.840 -0.000 0.000 0.745 182 L CB -0.341 41.717 42.059 -0.001 0.000 0.898 182 L HN 0.033 nan 8.230 nan 0.000 0.433 183 K N 0.544 120.957 120.400 0.022 0.000 2.032 183 K HA -0.265 4.051 4.320 -0.006 0.000 0.209 183 K C 2.148 178.759 176.600 0.018 0.000 1.048 183 K CA 1.718 58.021 56.287 0.027 0.000 0.927 183 K CB -0.319 32.205 32.500 0.041 0.000 0.712 183 K HN 0.226 nan 8.250 nan 0.000 0.441 184 Q N -0.537 119.273 119.800 0.016 0.000 2.170 184 Q HA -0.081 4.255 4.340 -0.006 0.000 0.203 184 Q C 1.062 177.066 176.000 0.007 0.000 0.976 184 Q CA 1.930 57.740 55.803 0.012 0.000 0.858 184 Q CB 0.017 28.762 28.738 0.011 0.000 0.907 184 Q HN 0.299 nan 8.270 nan 0.000 0.433 185 S N 0.371 116.073 115.700 0.004 0.000 2.535 185 S HA 0.063 4.529 4.470 -0.006 0.000 0.214 185 S C 0.233 174.832 174.600 -0.002 0.000 0.980 185 S CA 0.368 58.568 58.200 -0.000 0.000 0.907 185 S CB 0.175 63.373 63.200 -0.004 0.000 0.790 185 S HN 0.613 nan 8.310 nan 0.000 0.510 186 N N 1.707 120.408 118.700 0.001 0.000 2.758 186 N HA -0.145 4.591 4.740 -0.006 0.000 0.248 186 N C -1.224 174.283 175.510 -0.006 0.000 1.076 186 N CA 0.810 53.860 53.050 0.000 0.000 0.696 186 N CB -1.765 36.722 38.487 -0.000 0.000 0.979 186 N HN 0.233 nan 8.380 nan 0.000 0.550 187 T N 1.071 115.620 114.554 -0.009 0.000 2.767 187 T HA 0.447 4.793 4.350 -0.006 0.000 0.288 187 T C 0.162 174.848 174.700 -0.024 0.000 0.963 187 T CA -0.600 61.489 62.100 -0.019 0.000 1.019 187 T CB 1.238 70.091 68.868 -0.025 0.000 0.923 187 T HN 0.311 nan 8.240 nan 0.000 0.468 188 L N 5.024 126.230 121.223 -0.028 0.000 2.331 188 L HA 0.630 4.967 4.340 -0.006 0.000 0.278 188 L C -0.902 175.929 176.870 -0.065 0.000 1.106 188 L CA -0.246 54.574 54.840 -0.033 0.000 0.824 188 L CB 0.358 42.401 42.059 -0.026 0.000 1.142 188 L HN 0.636 nan 8.230 nan 0.000 0.443 189 L N 6.435 127.604 121.223 -0.089 0.000 2.381 189 L HA 0.609 4.945 4.340 -0.006 0.000 0.274 189 L C -1.197 175.549 176.870 -0.208 0.000 0.988 189 L CA -0.403 54.325 54.840 -0.188 0.000 0.824 189 L CB 1.392 43.296 42.059 -0.258 0.000 1.263 189 L HN 0.652 nan 8.230 nan 0.000 0.410 190 I N 4.517 124.950 120.570 -0.228 0.000 2.378 190 I HA 0.331 4.497 4.170 -0.006 0.000 0.291 190 I C -1.054 174.940 176.117 -0.204 0.000 0.992 190 I CA -0.358 60.860 61.300 -0.136 0.000 1.154 190 I CB 1.534 39.510 38.000 -0.042 0.000 1.315 190 I HN 0.417 nan 8.210 nan 0.000 0.448 191 F N 6.450 126.410 119.950 0.016 0.000 2.404 191 F HA 0.489 5.013 4.527 -0.004 0.000 0.354 191 F C 0.349 176.166 175.800 0.029 0.000 1.122 191 F CA -0.448 57.557 58.000 0.009 0.000 1.080 191 F CB 1.089 40.099 39.000 0.017 0.000 1.131 191 F HN 0.194 nan 8.300 nan 0.000 0.471 192 I N 3.863 124.557 120.570 0.207 0.000 2.396 192 I HA 0.245 4.411 4.170 -0.006 0.000 0.292 192 I C -0.222 175.984 176.117 0.148 0.000 0.999 192 I CA -0.440 60.950 61.300 0.150 0.000 1.310 192 I CB 1.147 39.210 38.000 0.105 0.000 1.404 192 I HN 0.504 nan 8.210 nan 0.000 0.496 193 N N 5.430 124.220 118.700 0.150 0.000 2.310 193 N HA 0.218 4.954 4.740 -0.006 0.000 0.292 193 N C -1.377 174.207 175.510 0.123 0.000 1.049 193 N CA -0.571 52.550 53.050 0.117 0.000 0.849 193 N CB 2.393 40.949 38.487 0.114 0.000 1.532 193 N HN 0.565 nan 8.380 nan 0.000 0.479 194 Q N 3.459 123.302 119.800 0.071 0.000 2.257 194 Q HA 0.471 4.807 4.340 -0.006 0.000 0.255 194 Q C -0.047 175.980 176.000 0.045 0.000 0.920 194 Q CA -0.532 55.310 55.803 0.065 0.000 0.927 194 Q CB 1.250 30.012 28.738 0.040 0.000 1.229 194 Q HN 0.601 nan 8.270 nan 0.000 0.433 213 N N 0.870 119.570 118.700 -0.000 0.000 2.553 213 N HA 0.519 5.255 4.740 -0.006 0.000 0.298 213 N C 1.184 176.740 175.510 0.077 0.000 1.596 213 N CA 0.401 53.429 53.050 -0.037 0.000 0.910 213 N CB 1.632 40.064 38.487 -0.092 0.000 1.336 213 N HN 0.442 nan 8.380 nan 0.000 0.497 214 A N 0.569 123.459 122.820 0.116 0.000 1.970 214 A HA -0.017 4.299 4.320 -0.006 0.000 0.216 214 A C 2.041 179.792 177.584 0.280 0.000 1.170 214 A CA 0.398 52.596 52.037 0.267 0.000 0.645 214 A CB -0.236 18.884 19.000 0.199 0.000 0.816 214 A HN 0.361 nan 8.150 nan 0.000 0.447 215 L N 0.272 121.533 121.223 0.064 0.000 2.056 215 L HA -0.060 4.276 4.340 -0.006 0.000 0.207 215 L C 2.187 179.075 176.870 0.030 0.000 1.078 215 L CA 2.497 57.347 54.840 0.017 0.000 0.749 215 L CB -0.599 41.365 42.059 -0.159 0.000 0.901 215 L HN 0.434 nan 8.230 nan 0.000 0.433 216 K N -1.383 118.958 120.400 -0.098 0.000 2.103 216 K HA -0.220 4.096 4.320 -0.006 0.000 0.207 216 K C 1.839 178.247 176.600 -0.319 0.000 1.048 216 K CA 1.955 58.085 56.287 -0.261 0.000 0.930 216 K CB -0.225 31.984 32.500 -0.485 0.000 0.716 216 K HN 0.346 nan 8.250 nan 0.000 0.444 217 F N -1.083 118.862 119.950 -0.008 0.000 2.446 217 F HA 0.066 4.588 4.527 -0.007 0.000 0.292 217 F C 1.584 177.296 175.800 -0.147 0.000 1.096 217 F CA 0.390 58.326 58.000 -0.106 0.000 1.438 217 F CB -0.270 38.609 39.000 -0.201 0.000 1.107 217 F HN -0.037 nan 8.300 nan 0.000 0.546 218 Y N 0.298 120.705 120.300 0.178 0.000 2.457 218 Y HA 0.298 4.844 4.550 -0.008 0.000 0.292 218 Y C 1.585 177.550 175.900 0.108 0.000 1.125 218 Y CA -0.085 58.093 58.100 0.130 0.000 1.254 218 Y CB -0.711 37.818 38.460 0.115 0.000 1.012 218 Y HN -0.122 nan 8.280 nan 0.000 0.555 219 A N -0.405 122.548 122.820 0.221 0.000 2.425 219 A HA 0.243 4.559 4.320 -0.006 0.000 0.249 219 A C 1.239 178.888 177.584 0.108 0.000 1.084 219 A CA 0.268 52.405 52.037 0.167 0.000 0.781 219 A CB 0.266 19.353 19.000 0.144 0.000 1.019 219 A HN 0.280 nan 8.150 nan 0.000 0.490 220 S N 0.143 115.899 115.700 0.093 0.000 2.486 220 S HA 0.203 4.669 4.470 -0.006 0.000 0.220 220 S C 0.247 174.866 174.600 0.032 0.000 1.011 220 S CA 0.408 58.642 58.200 0.057 0.000 0.921 220 S CB 0.101 63.333 63.200 0.054 0.000 0.785 220 S HN 0.555 nan 8.310 nan 0.000 0.517 221 V N 1.970 121.910 119.914 0.042 0.000 2.733 221 V HA 0.476 4.593 4.120 -0.006 0.000 0.306 221 V C -0.908 175.214 176.094 0.045 0.000 1.084 221 V CA -0.831 61.484 62.300 0.024 0.000 0.905 221 V CB 2.130 33.964 31.823 0.017 0.000 1.010 221 V HN 0.123 nan 8.190 nan 0.000 0.424 222 R N 4.620 125.141 120.500 0.035 0.000 2.513 222 R HA 0.749 5.085 4.340 -0.006 0.000 0.301 222 R C -1.581 174.714 176.300 -0.009 0.000 0.968 222 R CA -0.683 55.458 56.100 0.067 0.000 0.872 222 R CB 2.298 32.680 30.300 0.138 0.000 1.177 222 R HN 0.546 nan 8.270 nan 0.000 0.444 223 L N 2.121 123.289 121.223 -0.092 0.000 2.341 223 L HA 0.393 4.729 4.340 -0.006 0.000 0.278 223 L C -0.458 176.101 176.870 -0.519 0.000 1.005 223 L CA -0.833 53.896 54.840 -0.186 0.000 0.818 223 L CB 1.862 43.869 42.059 -0.087 0.000 1.259 223 L HN 0.508 nan 8.230 nan 0.000 0.418 224 D N 4.663 124.776 120.400 -0.478 0.000 2.329 224 D HA 0.411 5.047 4.640 -0.006 0.000 0.232 224 D C -1.129 175.010 176.300 -0.268 0.000 1.088 224 D CA -0.174 53.448 54.000 -0.631 0.000 0.835 224 D CB 1.756 42.372 40.800 -0.305 0.000 1.078 224 D HN 0.411 nan 8.370 nan 0.000 0.495 225 I N 3.884 124.324 120.570 -0.217 0.000 2.569 225 I HA 0.546 4.712 4.170 -0.006 0.000 0.296 225 I C -1.010 175.079 176.117 -0.048 0.000 1.028 225 I CA -0.707 60.538 61.300 -0.091 0.000 1.082 225 I CB 1.223 39.203 38.000 -0.033 0.000 1.264 225 I HN 0.474 nan 8.210 nan 0.000 0.429 226 R N 5.406 125.876 120.500 -0.051 0.000 2.692 226 R HA 0.441 4.777 4.340 -0.006 0.000 0.269 226 R C -1.539 174.731 176.300 -0.049 0.000 1.030 226 R CA -1.108 54.974 56.100 -0.030 0.000 0.882 226 R CB 1.274 31.565 30.300 -0.014 0.000 1.250 226 R HN 0.615 nan 8.270 nan 0.000 0.465 227 R N 2.266 122.752 120.500 -0.024 0.000 2.234 227 R HA 0.261 4.598 4.340 -0.006 0.000 0.324 227 R C 0.621 176.906 176.300 -0.025 0.000 1.054 227 R CA -0.259 55.828 56.100 -0.022 0.000 0.912 227 R CB 0.472 30.777 30.300 0.008 0.000 1.030 227 R HN 0.789 nan 8.270 nan 0.000 0.455 228 I N 0.942 121.487 120.570 -0.041 0.000 4.009 228 I HA 0.525 4.691 4.170 -0.006 0.000 0.331 228 I C 0.259 176.361 176.117 -0.025 0.000 1.462 228 I CA -0.289 60.990 61.300 -0.035 0.000 1.117 228 I CB 0.899 38.869 38.000 -0.050 0.000 1.091 228 I HN 0.699 nan 8.210 nan 0.000 0.410 229 G N 0.958 109.749 108.800 -0.015 0.000 2.324 229 G HA2 0.589 4.545 3.960 -0.006 0.000 0.293 229 G HA3 0.589 4.545 3.960 -0.006 0.000 0.293 229 G C -2.035 172.866 174.900 0.002 0.000 1.297 229 G CA -0.206 44.889 45.100 -0.009 0.000 0.853 229 G HN 0.400 nan 8.290 nan 0.000 0.535 230 A N -0.994 121.823 122.820 -0.004 0.000 2.356 230 A HA 0.840 5.156 4.320 -0.006 0.000 0.323 230 A C -0.606 176.957 177.584 -0.034 0.000 1.119 230 A CA -0.614 51.417 52.037 -0.009 0.000 0.790 230 A CB 1.964 20.959 19.000 -0.009 0.000 1.273 230 A HN 1.574 nan 8.150 nan 0.000 0.452 231 V N 2.341 122.216 119.914 -0.065 0.000 2.370 231 V HA 0.335 4.452 4.120 -0.006 0.000 0.279 231 V C -0.064 175.967 176.094 -0.105 0.000 1.029 231 V CA -0.313 61.943 62.300 -0.074 0.000 0.870 231 V CB 0.976 32.755 31.823 -0.074 0.000 0.984 231 V HN 0.828 nan 8.190 nan 0.000 0.451 232 K N 3.750 124.107 120.400 -0.072 0.000 2.323 232 K HA 0.470 4.786 4.320 -0.006 0.000 0.259 232 K C -0.579 175.987 176.600 -0.057 0.000 0.947 232 K CA -0.677 55.568 56.287 -0.070 0.000 0.819 232 K CB 1.921 34.392 32.500 -0.049 0.000 1.109 232 K HN 0.468 nan 8.250 nan 0.000 0.429 233 E N 2.459 122.622 120.200 -0.061 0.000 2.201 233 E HA 0.177 4.523 4.350 -0.006 0.000 0.272 233 E C 0.688 177.267 176.600 -0.035 0.000 1.228 233 E CA -0.107 56.266 56.400 -0.045 0.000 1.305 233 E CB 0.728 30.401 29.700 -0.045 0.000 1.381 233 E HN 1.010 nan 8.360 nan 0.000 0.475 234 G N 2.184 110.965 108.800 -0.031 0.000 3.662 234 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.251 234 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.251 234 G C 0.574 175.460 174.900 -0.025 0.000 1.815 234 G CA -0.162 44.923 45.100 -0.025 0.000 1.373 234 G HN 0.325 nan 8.290 nan 0.000 0.571 235 E N 1.150 121.335 120.200 -0.025 0.000 2.702 235 E HA 0.175 4.521 4.350 -0.006 0.000 0.225 235 E C -0.152 176.432 176.600 -0.027 0.000 0.942 235 E CA -0.200 56.186 56.400 -0.022 0.000 1.210 235 E CB 0.419 30.110 29.700 -0.015 0.000 1.143 235 E HN 0.433 nan 8.360 nan 0.000 0.544 236 N N 1.229 119.907 118.700 -0.036 0.000 2.438 236 N HA 0.169 4.905 4.740 -0.006 0.000 0.282 236 N C -0.223 175.239 175.510 -0.080 0.000 1.037 236 N CA -0.175 52.848 53.050 -0.044 0.000 0.942 236 N CB 2.416 40.880 38.487 -0.038 0.000 1.136 236 N HN -0.203 nan 8.380 nan 0.000 0.481 237 V N 2.917 122.778 119.914 -0.088 0.000 2.446 237 V HA 0.007 4.123 4.120 -0.006 0.000 0.276 237 V C 1.536 177.416 176.094 -0.355 0.000 1.030 237 V CA 0.008 62.210 62.300 -0.164 0.000 1.033 237 V CB 0.733 32.506 31.823 -0.084 0.000 0.993 237 V HN 0.600 nan 8.190 nan 0.000 0.477 238 V N 2.202 121.834 119.914 -0.469 0.000 3.604 238 V HA 0.743 4.859 4.120 -0.006 0.000 0.277 238 V C 0.683 176.159 176.094 -1.029 0.000 1.399 238 V CA 0.834 62.755 62.300 -0.631 0.000 1.034 238 V CB 0.178 31.843 31.823 -0.263 0.000 0.824 238 V HN 0.865 nan 8.190 nan 0.000 0.439 239 G N -0.490 107.822 108.800 -0.814 0.000 2.619 239 G HA2 0.606 4.562 3.960 -0.006 0.000 0.305 239 G HA3 0.606 4.562 3.960 -0.006 0.000 0.305 239 G C -1.562 173.333 174.900 -0.008 0.000 1.330 239 G CA -0.149 44.751 45.100 -0.334 0.000 0.789 239 G HN 0.191 nan 8.290 nan 0.000 0.487 240 S N -0.322 115.478 115.700 0.167 0.000 2.521 240 S HA 0.567 5.033 4.470 -0.006 0.000 0.295 240 S C -0.918 173.713 174.600 0.052 0.000 1.098 240 S CA -0.552 57.722 58.200 0.123 0.000 0.999 240 S CB 2.052 65.350 63.200 0.163 0.000 1.034 240 S HN 0.623 nan 8.310 nan 0.000 0.483 241 E N 1.966 122.167 120.200 0.002 0.000 2.223 241 E HA 0.425 4.771 4.350 -0.006 0.000 0.282 241 E C -0.756 175.780 176.600 -0.107 0.000 1.046 241 E CA 0.093 56.465 56.400 -0.046 0.000 0.857 241 E CB 0.494 30.169 29.700 -0.042 0.000 1.055 241 E HN 0.527 nan 8.360 nan 0.000 0.409 242 T N 4.923 119.332 114.554 -0.242 0.000 2.887 242 T HA 0.555 4.901 4.350 -0.006 0.000 0.288 242 T C -0.563 173.811 174.700 -0.543 0.000 1.021 242 T CA -0.802 61.062 62.100 -0.394 0.000 1.000 242 T CB 1.292 69.843 68.868 -0.528 0.000 1.034 242 T HN 0.367 nan 8.240 nan 0.000 0.467 243 R N 1.763 122.044 120.500 -0.365 0.000 2.532 243 R HA 0.683 5.019 4.340 -0.006 0.000 0.297 243 R C -1.953 174.237 176.300 -0.182 0.000 0.984 243 R CA -0.520 55.414 56.100 -0.276 0.000 0.884 243 R CB 1.349 31.561 30.300 -0.147 0.000 1.182 243 R HN 0.475 nan 8.270 nan 0.000 0.442 244 V N 4.293 124.136 119.914 -0.117 0.000 2.555 244 V HA 0.459 4.575 4.120 -0.006 0.000 0.302 244 V C -0.580 175.511 176.094 -0.004 0.000 1.038 244 V CA -0.836 61.448 62.300 -0.027 0.000 0.887 244 V CB 2.016 33.894 31.823 0.091 0.000 0.991 244 V HN 0.717 nan 8.190 nan 0.000 0.434 245 K N 2.821 123.210 120.400 -0.019 0.000 2.292 245 K HA 0.607 4.923 4.320 -0.006 0.000 0.257 245 K C -1.017 175.590 176.600 0.012 0.000 0.940 245 K CA -0.739 55.559 56.287 0.018 0.000 0.811 245 K CB 2.431 34.952 32.500 0.035 0.000 1.120 245 K HN 0.434 nan 8.250 nan 0.000 0.428 246 V N 4.430 124.366 119.914 0.036 0.000 2.223 246 V HA -0.032 4.084 4.120 -0.006 0.000 0.249 246 V C 1.425 177.527 176.094 0.013 0.000 1.233 246 V CA -0.212 62.089 62.300 0.003 0.000 1.131 246 V CB -0.031 31.782 31.823 -0.017 0.000 1.298 246 V HN 0.747 nan 8.190 nan 0.000 0.498 247 V N 1.104 121.054 119.914 0.060 0.000 2.759 247 V HA 0.086 4.202 4.120 -0.006 0.000 0.256 247 V C 0.839 176.940 176.094 0.011 0.000 1.080 247 V CA 1.197 63.592 62.300 0.158 0.000 1.101 247 V CB -0.455 31.494 31.823 0.210 0.000 0.698 247 V HN 0.685 nan 8.190 nan 0.000 0.477 248 K N 0.953 121.319 120.400 -0.058 0.000 2.535 248 K HA 0.468 4.784 4.320 -0.006 0.000 0.250 248 K C -1.591 174.942 176.600 -0.113 0.000 0.948 248 K CA -0.579 55.645 56.287 -0.106 0.000 0.796 248 K CB 1.463 33.949 32.500 -0.024 0.000 1.216 248 K HN 0.259 nan 8.250 nan 0.000 0.432 249 N N 3.678 122.283 118.700 -0.158 0.000 2.594 249 N HA 0.176 4.912 4.740 -0.006 0.000 0.280 249 N C -0.761 174.699 175.510 -0.083 0.000 1.156 249 N CA -0.409 52.577 53.050 -0.108 0.000 0.831 249 N CB 1.259 39.668 38.487 -0.129 0.000 1.379 249 N HN 0.530 nan 8.380 nan 0.000 0.536 250 K N 2.732 123.109 120.400 -0.038 0.000 2.417 250 K HA 0.205 4.521 4.320 -0.006 0.000 0.196 250 K C 1.386 177.983 176.600 -0.005 0.000 1.023 250 K CA 0.215 56.493 56.287 -0.016 0.000 1.122 250 K CB 0.454 32.958 32.500 0.008 0.000 0.850 250 K HN 0.721 nan 8.250 nan 0.000 0.521 251 I N -4.233 116.330 120.570 -0.012 0.000 4.187 251 I HA 0.368 4.534 4.170 -0.006 0.000 0.326 251 I C 0.504 176.616 176.117 -0.008 0.000 1.302 251 I CA -0.411 60.887 61.300 -0.003 0.000 1.196 251 I CB 0.633 38.633 38.000 0.001 0.000 1.095 251 I HN -0.162 nan 8.210 nan 0.000 0.411 252 A N 1.226 124.032 122.820 -0.023 0.000 2.586 252 A HA 0.780 5.096 4.320 -0.006 0.000 0.290 252 A C -0.648 176.907 177.584 -0.049 0.000 1.086 252 A CA -0.251 51.772 52.037 -0.023 0.000 0.665 252 A CB 0.305 19.297 19.000 -0.014 0.000 1.279 252 A HN 0.374 nan 8.150 nan 0.000 0.423 253 A N 1.835 124.631 122.820 -0.039 0.000 2.580 253 A HA 0.496 4.812 4.320 -0.006 0.000 0.244 253 A C -1.795 175.716 177.584 -0.122 0.000 1.045 253 A CA 0.217 52.218 52.037 -0.060 0.000 0.761 253 A CB -0.817 18.177 19.000 -0.009 0.000 0.962 253 A HN 0.560 nan 8.150 nan 0.000 0.512 254 P HA 0.511 nan 4.420 nan 0.000 0.293 254 P C -0.070 176.988 177.300 -0.402 0.000 1.304 254 P CA -0.268 62.530 63.100 -0.504 0.000 0.767 254 P CB 0.228 31.354 31.700 -0.956 0.000 1.247 255 F N -4.765 115.195 119.950 0.016 0.000 2.794 255 F HA -0.199 4.324 4.527 -0.007 0.000 0.335 255 F C 0.748 176.556 175.800 0.012 0.000 0.653 255 F CA 0.544 58.552 58.000 0.013 0.000 1.266 255 F CB -2.496 36.512 39.000 0.013 0.000 1.666 255 F HN 0.236 nan 8.300 nan 0.000 0.314 256 K N 0.732 121.210 120.400 0.131 0.000 2.120 256 K HA 0.525 4.841 4.320 -0.006 0.000 0.245 256 K C 0.407 177.055 176.600 0.080 0.000 1.024 256 K CA -0.337 56.007 56.287 0.093 0.000 0.906 256 K CB 0.773 33.307 32.500 0.057 0.000 1.051 256 K HN 0.245 nan 8.250 nan 0.000 0.491 257 Q N -0.548 119.290 119.800 0.064 0.000 2.458 257 Q HA 0.659 4.995 4.340 -0.006 0.000 0.282 257 Q C -1.538 174.496 176.000 0.057 0.000 1.106 257 Q CA -1.035 54.799 55.803 0.052 0.000 0.814 257 Q CB 2.358 31.117 28.738 0.035 0.000 1.425 257 Q HN 0.646 nan 8.270 nan 0.000 0.437 258 A N 1.102 123.959 122.820 0.062 0.000 2.449 258 A HA 0.649 4.965 4.320 -0.006 0.000 0.302 258 A C -1.526 176.077 177.584 0.032 0.000 1.048 258 A CA -0.453 51.653 52.037 0.115 0.000 0.708 258 A CB 1.804 20.945 19.000 0.235 0.000 1.274 258 A HN 0.681 nan 8.150 nan 0.000 0.410 259 E N 0.922 121.148 120.200 0.044 0.000 2.256 259 E HA 0.727 5.073 4.350 -0.006 0.000 0.268 259 E C -1.556 175.050 176.600 0.010 0.000 0.877 259 E CA -0.466 55.864 56.400 -0.116 0.000 0.757 259 E CB 1.485 31.147 29.700 -0.063 0.000 1.183 259 E HN 0.720 nan 8.360 nan 0.000 0.418 260 F N -0.073 119.880 119.950 0.004 0.000 2.773 260 F HA 0.408 4.931 4.527 -0.006 0.000 0.314 260 F C -1.401 174.410 175.800 0.019 0.000 1.160 260 F CA -1.098 56.904 58.000 0.003 0.000 0.920 260 F CB 0.751 39.754 39.000 0.005 0.000 1.323 260 F HN 0.238 nan 8.300 nan 0.000 0.457 261 Q N 1.314 121.298 119.800 0.307 0.000 2.257 261 Q HA 0.740 5.076 4.340 -0.006 0.000 0.262 261 Q C -1.232 174.962 176.000 0.322 0.000 0.997 261 Q CA -0.937 54.992 55.803 0.210 0.000 0.873 261 Q CB 3.015 31.825 28.738 0.119 0.000 1.312 261 Q HN 0.638 nan 8.270 nan 0.000 0.450 262 I N 2.772 123.499 120.570 0.262 0.000 2.420 262 I HA 0.258 4.424 4.170 -0.006 0.000 0.282 262 I C -0.790 175.492 176.117 0.275 0.000 1.019 262 I CA -0.488 60.982 61.300 0.285 0.000 1.130 262 I CB 0.929 39.106 38.000 0.295 0.000 1.262 262 I HN 0.368 nan 8.210 nan 0.000 0.454 263 L N 6.431 127.800 121.223 0.243 0.000 2.349 263 L HA 0.333 4.669 4.340 -0.006 0.000 0.275 263 L C -0.174 176.919 176.870 0.372 0.000 1.115 263 L CA -0.584 54.396 54.840 0.233 0.000 0.820 263 L CB 0.330 42.477 42.059 0.146 0.000 1.135 263 L HN 0.427 nan 8.230 nan 0.000 0.445 264 Y N 1.953 122.299 120.300 0.076 0.000 2.802 264 Y HA -0.038 4.509 4.550 -0.006 0.000 0.333 264 Y C 1.576 177.534 175.900 0.096 0.000 1.244 264 Y CA 0.174 58.304 58.100 0.050 0.000 1.558 264 Y CB 0.395 38.862 38.460 0.012 0.000 1.233 264 Y HN 0.962 nan 8.280 nan 0.000 0.547 265 G N 2.851 111.811 108.800 0.268 0.000 2.189 265 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.267 265 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.267 265 G C 0.445 175.550 174.900 0.342 0.000 0.975 265 G CA 0.721 46.020 45.100 0.332 0.000 0.644 265 G HN 0.761 nan 8.290 nan 0.000 0.537 266 E N -1.197 119.199 120.200 0.327 0.000 2.467 266 E HA 0.422 4.769 4.350 -0.006 0.000 0.213 266 E C 1.404 178.078 176.600 0.123 0.000 0.823 266 E CA 0.327 56.831 56.400 0.174 0.000 1.233 266 E CB 1.151 30.937 29.700 0.143 0.000 1.233 266 E HN 1.503 nan 8.360 nan 0.000 0.585 267 G N 2.068 111.004 108.800 0.228 0.000 2.587 267 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.212 267 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.212 267 G C -0.316 174.669 174.900 0.142 0.000 1.327 267 G CA -0.554 44.639 45.100 0.155 0.000 0.898 267 G HN 0.103 nan 8.290 nan 0.000 0.551 268 I N 1.445 122.057 120.570 0.071 0.000 2.668 268 I HA 0.005 4.171 4.170 -0.006 0.000 0.285 268 I C 0.907 177.064 176.117 0.068 0.000 1.168 268 I CA -0.078 61.249 61.300 0.045 0.000 1.424 268 I CB 0.531 38.427 38.000 -0.172 0.000 1.377 268 I HN 0.480 nan 8.210 nan 0.000 0.560 269 N N 6.878 125.649 118.700 0.119 0.000 2.971 269 N HA -0.074 4.662 4.740 -0.006 0.000 0.294 269 N C 0.714 176.258 175.510 0.057 0.000 1.210 269 N CA 0.144 53.262 53.050 0.113 0.000 1.157 269 N CB -0.192 38.366 38.487 0.118 0.000 1.450 269 N HN 0.539 nan 8.380 nan 0.000 0.527 270 F N 2.790 122.650 119.950 -0.149 0.000 2.095 270 F HA -0.232 4.291 4.527 -0.007 0.000 0.298 270 F C 0.921 176.544 175.800 -0.295 0.000 1.104 270 F CA 1.625 59.453 58.000 -0.288 0.000 1.232 270 F CB -0.222 38.501 39.000 -0.462 0.000 0.987 270 F HN 0.351 nan 8.300 nan 0.000 0.475 271 Y N 0.486 120.752 120.300 -0.056 0.000 2.274 271 Y HA -0.022 4.524 4.550 -0.006 0.000 0.290 271 Y C 2.732 178.518 175.900 -0.189 0.000 1.145 271 Y CA 1.158 59.166 58.100 -0.153 0.000 1.203 271 Y CB -1.341 37.129 38.460 0.017 0.000 0.984 271 Y HN 0.147 nan 8.280 nan 0.000 0.533 272 G N -0.353 108.444 108.800 -0.006 0.000 2.422 272 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.218 272 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.218 272 G C 1.470 176.311 174.900 -0.098 0.000 1.140 272 G CA 0.844 45.921 45.100 -0.039 0.000 0.775 272 G HN 0.417 nan 8.290 nan 0.000 0.545 273 E N -0.432 119.668 120.200 -0.166 0.000 2.107 273 E HA -0.031 4.315 4.350 -0.006 0.000 0.191 273 E C 2.316 178.769 176.600 -0.244 0.000 0.982 273 E CA 0.339 56.633 56.400 -0.176 0.000 0.809 273 E CB -0.107 29.463 29.700 -0.217 0.000 0.756 273 E HN 0.322 nan 8.360 nan 0.000 0.459 274 L N 0.723 121.710 121.223 -0.395 0.000 2.141 274 L HA -0.131 4.205 4.340 -0.006 0.000 0.209 274 L C 2.127 178.904 176.870 -0.155 0.000 1.094 274 L CA 1.213 55.855 54.840 -0.330 0.000 0.763 274 L CB -0.186 41.628 42.059 -0.408 0.000 0.908 274 L HN -0.052 nan 8.230 nan 0.000 0.437 275 V N -0.264 119.570 119.914 -0.133 0.000 2.261 275 V HA -0.283 3.833 4.120 -0.006 0.000 0.246 275 V C 2.247 178.302 176.094 -0.065 0.000 1.047 275 V CA 2.031 64.254 62.300 -0.129 0.000 1.015 275 V CB -0.661 31.016 31.823 -0.244 0.000 0.642 275 V HN 0.433 nan 8.190 nan 0.000 0.446 276 D N -0.088 120.280 120.400 -0.054 0.000 2.117 276 D HA -0.104 4.532 4.640 -0.006 0.000 0.198 276 D C 2.132 178.438 176.300 0.010 0.000 0.982 276 D CA 1.152 55.156 54.000 0.006 0.000 0.828 276 D CB -0.241 40.561 40.800 0.004 0.000 0.967 276 D HN 0.317 nan 8.370 nan 0.000 0.464 277 L N 0.528 121.735 121.223 -0.026 0.000 2.141 277 L HA -0.032 4.304 4.340 -0.006 0.000 0.209 277 L C 2.477 179.347 176.870 0.001 0.000 1.094 277 L CA 1.118 55.948 54.840 -0.017 0.000 0.763 277 L CB -0.480 41.551 42.059 -0.047 0.000 0.908 277 L HN 0.083 nan 8.230 nan 0.000 0.437 278 G N -0.543 108.252 108.800 -0.007 0.000 2.404 278 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.215 278 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.215 278 G C 1.575 176.512 174.900 0.063 0.000 1.174 278 G CA 0.804 45.915 45.100 0.018 0.000 0.780 278 G HN 0.156 nan 8.290 nan 0.000 0.537 279 V N 1.083 121.046 119.914 0.083 0.000 2.237 279 V HA -0.196 3.921 4.120 -0.006 0.000 0.245 279 V C 2.657 178.796 176.094 0.075 0.000 1.046 279 V CA 2.397 64.763 62.300 0.110 0.000 1.007 279 V CB -0.581 31.339 31.823 0.161 0.000 0.638 279 V HN 0.462 nan 8.190 nan 0.000 0.445 280 K N 0.015 120.451 120.400 0.060 0.000 2.059 280 K HA -0.257 4.059 4.320 -0.006 0.000 0.212 280 K C 1.782 178.407 176.600 0.043 0.000 1.050 280 K CA 1.976 58.291 56.287 0.045 0.000 0.927 280 K CB -0.135 32.386 32.500 0.036 0.000 0.714 280 K HN 0.387 nan 8.250 nan 0.000 0.447 281 E N 0.719 120.945 120.200 0.044 0.000 2.494 281 E HA -0.043 4.303 4.350 -0.006 0.000 0.193 281 E C -0.263 176.371 176.600 0.056 0.000 1.074 281 E CA 0.320 56.748 56.400 0.045 0.000 0.867 281 E CB 0.246 29.972 29.700 0.043 0.000 0.924 281 E HN 0.200 nan 8.360 nan 0.000 0.502 282 K N -0.635 119.802 120.400 0.062 0.000 3.071 282 K HA -0.180 4.136 4.320 -0.006 0.000 0.265 282 K C 0.640 177.296 176.600 0.092 0.000 1.060 282 K CA 0.331 56.659 56.287 0.067 0.000 0.767 282 K CB -2.022 30.508 32.500 0.049 0.000 1.241 282 K HN 0.197 nan 8.250 nan 0.000 0.486 283 L N -1.052 120.244 121.223 0.120 0.000 2.470 283 L HA 0.318 4.654 4.340 -0.006 0.000 0.219 283 L C 0.644 177.683 176.870 0.283 0.000 1.071 283 L CA 0.151 55.107 54.840 0.194 0.000 0.850 283 L CB 0.291 42.453 42.059 0.172 0.000 1.040 283 L HN 0.142 nan 8.230 nan 0.000 0.475 284 I N 0.016 120.705 120.570 0.198 0.000 2.436 284 I HA 0.202 4.368 4.170 -0.006 0.000 0.289 284 I C -0.394 175.826 176.117 0.171 0.000 1.010 284 I CA -0.464 60.969 61.300 0.221 0.000 1.098 284 I CB 2.265 40.366 38.000 0.168 0.000 1.266 284 I HN 0.007 nan 8.210 nan 0.000 0.434 285 E N 5.784 126.071 120.200 0.144 0.000 2.301 285 E HA 0.317 4.663 4.350 -0.006 0.000 0.275 285 E C -0.619 176.004 176.600 0.037 0.000 1.030 285 E CA -0.695 55.750 56.400 0.075 0.000 0.852 285 E CB 1.986 31.709 29.700 0.039 0.000 1.060 285 E HN 0.324 nan 8.360 nan 0.000 0.401 286 K N 1.580 121.951 120.400 -0.048 0.000 2.450 286 K HA 0.499 4.815 4.320 -0.006 0.000 0.257 286 K C -1.588 174.911 176.600 -0.168 0.000 0.953 286 K CA -0.566 55.574 56.287 -0.245 0.000 0.844 286 K CB 1.322 33.631 32.500 -0.317 0.000 1.103 286 K HN 0.532 nan 8.250 nan 0.000 0.429 287 A N 3.902 126.633 122.820 -0.149 0.000 2.802 287 A HA 0.599 4.915 4.320 -0.006 0.000 0.344 287 A C 0.617 178.172 177.584 -0.048 0.000 1.215 287 A CA 0.172 52.171 52.037 -0.063 0.000 0.821 287 A CB 0.144 19.135 19.000 -0.015 0.000 1.099 287 A HN 1.075 nan 8.150 nan 0.000 0.479 288 G N 1.327 110.075 108.800 -0.087 0.000 3.594 288 G HA2 -0.013 3.943 3.960 -0.006 0.000 0.285 288 G HA3 -0.013 3.943 3.960 -0.006 0.000 0.285 288 G C 1.224 176.045 174.900 -0.133 0.000 1.551 288 G CA 0.843 45.902 45.100 -0.068 0.000 1.061 288 G HN 1.965 nan 8.290 nan 0.000 0.624 289 A N -1.063 121.682 122.820 -0.124 0.000 2.358 289 A HA 0.558 4.874 4.320 -0.006 0.000 0.223 289 A C 0.490 177.916 177.584 -0.264 0.000 1.218 289 A CA 0.465 52.383 52.037 -0.199 0.000 0.942 289 A CB 0.196 19.071 19.000 -0.209 0.000 1.005 289 A HN 0.603 nan 8.150 nan 0.000 0.514 290 W N -0.150 121.050 121.300 -0.167 0.000 2.322 290 W HA 0.561 5.217 4.660 -0.006 0.000 0.307 290 W C -0.662 175.720 176.519 -0.229 0.000 1.220 290 W CA -0.035 57.248 57.345 -0.102 0.000 1.210 290 W CB 0.480 29.899 29.460 -0.067 0.000 1.223 290 W HN 0.223 nan 8.180 nan 0.000 0.511 291 Y N 2.217 122.668 120.300 0.251 0.000 2.420 291 Y HA 0.558 5.104 4.550 -0.007 0.000 0.334 291 Y C 0.480 176.434 175.900 0.091 0.000 1.094 291 Y CA -0.822 57.352 58.100 0.123 0.000 1.126 291 Y CB 1.929 40.423 38.460 0.057 0.000 1.217 291 Y HN 0.313 nan 8.280 nan 0.000 0.462 292 S N 1.358 117.167 115.700 0.180 0.000 2.556 292 S HA 0.627 5.093 4.470 -0.006 0.000 0.271 292 S C -2.096 172.574 174.600 0.116 0.000 1.135 292 S CA -0.848 57.390 58.200 0.063 0.000 0.858 292 S CB 1.878 65.080 63.200 0.003 0.000 1.114 292 S HN 0.553 nan 8.310 nan 0.000 0.468 293 Y N 1.859 122.090 120.300 -0.116 0.000 2.361 293 Y HA 0.512 5.058 4.550 -0.006 0.000 0.337 293 Y C 0.160 176.027 175.900 -0.056 0.000 0.965 293 Y CA -0.949 57.111 58.100 -0.067 0.000 1.091 293 Y CB 1.280 39.695 38.460 -0.075 0.000 1.182 293 Y HN 0.994 nan 8.280 nan 0.000 0.450 294 K N 4.528 124.650 120.400 -0.464 0.000 3.016 294 K HA -0.261 4.055 4.320 -0.006 0.000 0.262 294 K C 0.883 177.365 176.600 -0.198 0.000 1.043 294 K CA 1.064 57.104 56.287 -0.411 0.000 0.761 294 K CB -1.624 30.532 32.500 -0.573 0.000 1.230 294 K HN 1.367 nan 8.250 nan 0.000 0.485 295 G N -0.542 108.180 108.800 -0.131 0.000 2.284 295 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.230 295 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.230 295 G C -0.239 174.602 174.900 -0.098 0.000 1.021 295 G CA 0.242 45.284 45.100 -0.098 0.000 0.619 295 G HN 0.263 nan 8.290 nan 0.000 0.510 296 E N 1.623 121.759 120.200 -0.106 0.000 2.175 296 E HA 0.448 4.794 4.350 -0.006 0.000 0.278 296 E C 0.226 176.732 176.600 -0.158 0.000 0.969 296 E CA -0.527 55.800 56.400 -0.121 0.000 0.796 296 E CB 1.170 30.811 29.700 -0.098 0.000 1.104 296 E HN 0.489 nan 8.360 nan 0.000 0.395 297 K N 2.399 122.701 120.400 -0.164 0.000 2.489 297 K HA 0.061 4.377 4.320 -0.006 0.000 0.278 297 K C 1.239 177.716 176.600 -0.205 0.000 1.000 297 K CA 0.311 56.525 56.287 -0.122 0.000 1.012 297 K CB 0.393 32.761 32.500 -0.219 0.000 0.903 297 K HN 0.522 nan 8.250 nan 0.000 0.485 298 I N -1.771 118.679 120.570 -0.200 0.000 4.154 298 I HA 0.355 4.521 4.170 -0.006 0.000 0.334 298 I C 0.455 176.525 176.117 -0.078 0.000 1.371 298 I CA -0.484 60.469 61.300 -0.578 0.000 1.110 298 I CB 0.762 38.232 38.000 -0.883 0.000 1.085 298 I HN 0.616 nan 8.210 nan 0.000 0.398 299 G N 1.738 110.686 108.800 0.247 0.000 2.343 299 G HA2 0.066 4.022 3.960 -0.006 0.000 0.298 299 G HA3 0.066 4.022 3.960 -0.006 0.000 0.298 299 G C -1.908 173.027 174.900 0.057 0.000 1.644 299 G CA -0.766 44.477 45.100 0.238 0.000 0.958 299 G HN 0.247 nan 8.290 nan 0.000 0.702 300 Q N 0.548 119.956 119.800 -0.653 0.000 2.340 300 Q HA 0.563 4.899 4.340 -0.006 0.000 0.259 300 Q C 0.387 176.119 176.000 -0.446 0.000 0.964 300 Q CA 0.430 55.517 55.803 -1.193 0.000 0.900 300 Q CB 1.053 28.490 28.738 -2.169 0.000 1.228 300 Q HN 2.500 nan 8.270 nan 0.000 0.449 301 G N 3.212 111.923 108.800 -0.149 0.000 2.907 301 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.686 301 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.686 301 G C -0.031 174.895 174.900 0.044 0.000 1.115 301 G CA -0.088 45.007 45.100 -0.008 0.000 0.760 301 G HN 0.794 nan 8.290 nan 0.000 0.620 302 K N 0.942 121.378 120.400 0.060 0.000 2.173 302 K HA -0.083 4.233 4.320 -0.006 0.000 0.207 302 K C 2.806 179.313 176.600 -0.155 0.000 1.046 302 K CA 2.733 58.909 56.287 -0.184 0.000 0.929 302 K CB -0.239 32.217 32.500 -0.073 0.000 0.720 302 K HN 1.103 nan 8.250 nan 0.000 0.453 303 A N 1.313 124.088 122.820 -0.075 0.000 1.873 303 A HA -0.165 4.151 4.320 -0.006 0.000 0.215 303 A C 1.793 179.354 177.584 -0.038 0.000 1.186 303 A CA 1.645 53.653 52.037 -0.049 0.000 0.616 303 A CB -0.511 18.468 19.000 -0.035 0.000 0.823 303 A HN 0.379 nan 8.150 nan 0.000 0.442 304 N N 0.398 119.073 118.700 -0.042 0.000 2.171 304 N HA -0.068 4.668 4.740 -0.006 0.000 0.184 304 N C 1.925 177.459 175.510 0.041 0.000 1.021 304 N CA 1.403 54.454 53.050 0.001 0.000 0.854 304 N CB -0.518 37.958 38.487 -0.019 0.000 0.994 304 N HN 0.450 nan 8.380 nan 0.000 0.426 305 A N 0.654 123.454 122.820 -0.033 0.000 1.972 305 A HA -0.111 4.205 4.320 -0.006 0.000 0.219 305 A C 2.352 179.944 177.584 0.012 0.000 1.169 305 A CA 1.784 53.797 52.037 -0.042 0.000 0.635 305 A CB -0.877 17.912 19.000 -0.352 0.000 0.810 305 A HN 0.268 nan 8.150 nan 0.000 0.446 306 T N 0.085 114.615 114.554 -0.041 0.000 2.812 306 T HA 0.056 4.402 4.350 -0.006 0.000 0.264 306 T C 2.268 176.974 174.700 0.009 0.000 1.042 306 T CA 1.369 63.474 62.100 0.009 0.000 1.140 306 T CB -0.424 68.450 68.868 0.008 0.000 0.870 306 T HN 0.589 nan 8.240 nan 0.000 0.445 307 A N 0.393 123.222 122.820 0.015 0.000 1.940 307 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 307 A C 2.050 179.616 177.584 -0.030 0.000 1.176 307 A CA 1.554 53.582 52.037 -0.015 0.000 0.631 307 A CB -1.113 17.898 19.000 0.018 0.000 0.814 307 A HN 0.708 nan 8.150 nan 0.000 0.446 308 W N 0.468 121.712 121.300 -0.093 0.000 2.379 308 W HA -0.119 4.537 4.660 -0.007 0.000 0.307 308 W C 1.818 178.257 176.519 -0.133 0.000 1.200 308 W CA 1.827 59.127 57.345 -0.075 0.000 1.297 308 W CB -0.268 29.184 29.460 -0.014 0.000 1.140 308 W HN 0.252 nan 8.180 nan 0.000 0.507 309 L N 0.712 121.982 121.223 0.079 0.000 2.083 309 L HA -0.243 4.093 4.340 -0.006 0.000 0.209 309 L C 2.562 179.056 176.870 -0.628 0.000 1.083 309 L CA 1.854 56.619 54.840 -0.125 0.000 0.752 309 L CB -0.922 41.200 42.059 0.105 0.000 0.899 309 L HN -0.029 nan 8.230 nan 0.000 0.433 310 K N -0.143 119.740 120.400 -0.863 0.000 2.148 310 K HA -0.181 4.135 4.320 -0.006 0.000 0.204 310 K C 1.202 177.456 176.600 -0.578 0.000 1.050 310 K CA 1.486 57.097 56.287 -1.127 0.000 0.942 310 K CB 0.122 32.201 32.500 -0.702 0.000 0.724 310 K HN 0.224 nan 8.250 nan 0.000 0.446 311 D N 0.127 120.242 120.400 -0.474 0.000 2.349 311 D HA 0.007 4.643 4.640 -0.006 0.000 0.215 311 D C -0.125 175.910 176.300 -0.442 0.000 1.016 311 D CA 0.469 54.242 54.000 -0.378 0.000 0.870 311 D CB 0.273 40.884 40.800 -0.315 0.000 0.917 311 D HN 0.136 nan 8.370 nan 0.000 0.524 312 N N 1.210 119.552 118.700 -0.597 0.000 2.696 312 N HA 0.097 4.833 4.740 -0.006 0.000 0.308 312 N C -1.906 173.398 175.510 -0.344 0.000 1.915 312 N CA -0.953 51.757 53.050 -0.567 0.000 0.906 312 N CB 1.824 39.660 38.487 -1.085 0.000 1.284 312 N HN 0.075 nan 8.380 nan 0.000 0.488 313 P HA -0.176 nan 4.420 nan 0.000 0.217 313 P C 0.974 178.268 177.300 -0.009 0.000 1.151 313 P CA 1.374 64.439 63.100 -0.059 0.000 0.849 313 P CB 0.596 32.277 31.700 -0.032 0.000 0.787 314 E N -0.431 119.745 120.200 -0.039 0.000 2.110 314 E HA -0.095 4.251 4.350 -0.006 0.000 0.193 314 E C 2.086 178.706 176.600 0.034 0.000 0.988 314 E CA 1.370 57.770 56.400 0.001 0.000 0.804 314 E CB -1.285 28.412 29.700 -0.006 0.000 0.745 314 E HN 0.304 nan 8.360 nan 0.000 0.458 315 T N 0.984 115.551 114.554 0.022 0.000 2.942 315 T HA 0.039 4.385 4.350 -0.006 0.000 0.265 315 T C 1.912 176.655 174.700 0.072 0.000 1.062 315 T CA 1.013 63.172 62.100 0.098 0.000 1.139 315 T CB -0.070 68.910 68.868 0.186 0.000 0.883 315 T HN 0.249 nan 8.240 nan 0.000 0.468 316 A N 2.118 124.975 122.820 0.061 0.000 1.902 316 A HA -0.127 4.189 4.320 -0.006 0.000 0.217 316 A C 2.229 179.906 177.584 0.156 0.000 1.181 316 A CA 1.490 53.614 52.037 0.144 0.000 0.623 316 A CB -0.406 18.776 19.000 0.304 0.000 0.818 316 A HN 0.440 nan 8.150 nan 0.000 0.443 317 K N -0.565 119.913 120.400 0.130 0.000 2.097 317 K HA -0.196 4.120 4.320 -0.006 0.000 0.206 317 K C 2.112 178.765 176.600 0.088 0.000 1.049 317 K CA 1.581 57.930 56.287 0.105 0.000 0.933 317 K CB -0.136 32.402 32.500 0.064 0.000 0.717 317 K HN 0.727 nan 8.250 nan 0.000 0.442 318 E N 1.262 121.514 120.200 0.085 0.000 2.051 318 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 318 E C 1.946 178.597 176.600 0.085 0.000 0.991 318 E CA 1.058 57.513 56.400 0.092 0.000 0.799 318 E CB -0.004 29.772 29.700 0.127 0.000 0.748 318 E HN 0.230 nan 8.360 nan 0.000 0.449 319 I N 1.055 121.653 120.570 0.048 0.000 2.286 319 I HA -0.247 3.919 4.170 -0.006 0.000 0.248 319 I C 2.684 178.821 176.117 0.033 0.000 1.115 319 I CA 1.461 62.762 61.300 0.002 0.000 1.392 319 I CB -0.429 37.489 38.000 -0.137 0.000 1.065 319 I HN 0.309 nan 8.210 nan 0.000 0.418 320 E N 1.824 122.063 120.200 0.066 0.000 2.051 320 E HA -0.301 4.045 4.350 -0.006 0.000 0.192 320 E C 2.249 178.893 176.600 0.075 0.000 0.991 320 E CA 1.451 57.906 56.400 0.091 0.000 0.799 320 E CB -0.036 29.784 29.700 0.201 0.000 0.748 320 E HN 0.330 nan 8.360 nan 0.000 0.449 321 K N 0.407 120.850 120.400 0.071 0.000 2.103 321 K HA -0.183 4.133 4.320 -0.006 0.000 0.207 321 K C 2.321 178.953 176.600 0.053 0.000 1.048 321 K CA 1.201 57.522 56.287 0.057 0.000 0.930 321 K CB 0.058 32.590 32.500 0.054 0.000 0.716 321 K HN -0.079 nan 8.250 nan 0.000 0.444 322 K N 0.657 121.093 120.400 0.061 0.000 2.026 322 K HA -0.093 4.223 4.320 -0.006 0.000 0.208 322 K C 2.047 178.677 176.600 0.050 0.000 1.048 322 K CA 1.154 57.478 56.287 0.062 0.000 0.929 322 K CB -0.398 32.152 32.500 0.083 0.000 0.713 322 K HN 0.047 nan 8.250 nan 0.000 0.439 323 V N 1.253 121.193 119.914 0.043 0.000 2.295 323 V HA -0.244 3.873 4.120 -0.006 0.000 0.246 323 V C 2.519 178.632 176.094 0.032 0.000 1.049 323 V CA 1.739 64.058 62.300 0.032 0.000 1.024 323 V CB -0.418 31.414 31.823 0.015 0.000 0.648 323 V HN 0.322 nan 8.190 nan 0.000 0.447 324 R N -0.091 120.430 120.500 0.036 0.000 2.083 324 R HA -0.183 4.153 4.340 -0.006 0.000 0.237 324 R C 2.311 178.629 176.300 0.030 0.000 1.137 324 R CA 1.820 57.940 56.100 0.033 0.000 0.951 324 R CB -0.358 29.963 30.300 0.035 0.000 0.851 324 R HN 0.639 nan 8.270 nan 0.000 0.434 325 E N 0.541 120.760 120.200 0.032 0.000 2.153 325 E HA -0.179 4.167 4.350 -0.006 0.000 0.194 325 E C 2.018 178.635 176.600 0.029 0.000 0.988 325 E CA 0.955 57.373 56.400 0.030 0.000 0.811 325 E CB -0.057 29.662 29.700 0.033 0.000 0.746 325 E HN 0.349 nan 8.360 nan 0.000 0.466 326 L N 0.097 121.339 121.223 0.031 0.000 2.179 326 L HA -0.061 4.275 4.340 -0.006 0.000 0.208 326 L C 2.048 178.934 176.870 0.027 0.000 1.096 326 L CA 0.705 55.563 54.840 0.030 0.000 0.779 326 L CB 0.013 42.092 42.059 0.034 0.000 0.922 326 L HN 0.124 nan 8.230 nan 0.000 0.443 327 L N -1.023 120.216 121.223 0.026 0.000 2.693 327 L HA 0.203 4.539 4.340 -0.006 0.000 0.235 327 L C -0.076 176.808 176.870 0.022 0.000 1.127 327 L CA -0.199 54.655 54.840 0.024 0.000 0.914 327 L CB 0.507 42.580 42.059 0.024 0.000 1.193 327 L HN 0.098 nan 8.230 nan 0.000 0.502 328 L N 0.000 121.236 121.223 0.022 0.000 2.949 328 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 328 L CA 0.000 54.851 54.840 0.019 0.000 0.813 328 L CB 0.000 42.070 42.059 0.018 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502