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 2xgz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGANT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD RLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 V N 3.571 123.521 119.914 0.060 0.000 2.439 2 V HA 0.370 4.442 4.120 -0.080 0.000 0.271 2 V C 1.450 177.601 176.094 0.095 0.000 1.040 2 V CA 0.898 63.268 62.300 0.116 0.000 1.002 2 V CB 0.743 32.698 31.823 0.220 0.000 1.000 2 V HN 0.789 nan 8.190 nan 0.000 0.477 3 S N 3.200 118.952 115.700 0.087 0.000 2.497 3 S HA 0.272 4.694 4.470 -0.080 0.000 0.218 3 S C 0.442 175.083 174.600 0.069 0.000 1.023 3 S CA -0.180 58.058 58.200 0.063 0.000 0.913 3 S CB 0.379 63.606 63.200 0.044 0.000 0.800 3 S HN 0.648 nan 8.310 nan 0.000 0.505 4 K N 0.343 120.794 120.400 0.084 0.000 2.557 4 K HA 0.575 4.847 4.320 -0.080 0.000 0.261 4 K C -2.297 174.358 176.600 0.091 0.000 0.932 4 K CA -0.546 55.790 56.287 0.082 0.000 0.829 4 K CB 2.423 34.955 32.500 0.052 0.000 1.358 4 K HN 0.045 nan 8.250 nan 0.000 0.430 5 V N 3.789 123.760 119.914 0.094 0.000 2.638 5 V HA 0.523 4.595 4.120 -0.080 0.000 0.306 5 V C -1.492 174.681 176.094 0.133 0.000 1.052 5 V CA -0.767 61.568 62.300 0.058 0.000 0.885 5 V CB 1.569 33.370 31.823 -0.036 0.000 0.999 5 V HN 0.763 nan 8.190 nan 0.000 0.424 6 Y N 3.211 123.492 120.300 -0.032 0.000 2.513 6 Y HA 0.808 5.309 4.550 -0.081 0.000 0.340 6 Y C -0.437 175.443 175.900 -0.033 0.000 1.055 6 Y CA -0.537 57.549 58.100 -0.022 0.000 1.020 6 Y CB 1.998 40.450 38.460 -0.013 0.000 1.301 6 Y HN 0.813 nan 8.280 nan 0.000 0.453 7 A N 5.908 128.281 122.820 -0.745 0.000 2.401 7 A HA 0.967 5.239 4.320 -0.080 0.000 0.310 7 A C -1.305 175.824 177.584 -0.759 0.000 1.075 7 A CA -0.931 50.775 52.037 -0.552 0.000 0.746 7 A CB 1.604 20.414 19.000 -0.318 0.000 1.277 7 A HN 0.898 nan 8.150 nan 0.000 0.425 8 R N -0.058 120.210 120.500 -0.388 0.000 2.799 8 R HA 0.759 5.051 4.340 -0.080 0.000 0.270 8 R C -0.657 175.529 176.300 -0.190 0.000 1.010 8 R CA -0.423 55.529 56.100 -0.246 0.000 0.916 8 R CB 1.438 31.702 30.300 -0.059 0.000 1.228 8 R HN 0.620 nan 8.270 nan 0.000 0.469 9 S N 0.707 116.298 115.700 -0.182 0.000 2.513 9 S HA 0.513 4.934 4.470 -0.080 0.000 0.276 9 S C 0.083 174.554 174.600 -0.214 0.000 1.254 9 S CA -0.328 57.705 58.200 -0.278 0.000 1.053 9 S CB 0.672 63.625 63.200 -0.411 0.000 0.958 9 S HN 0.603 nan 8.310 nan 0.000 0.491 10 V N 3.068 122.824 119.914 -0.263 0.000 3.156 10 V HA 0.702 4.774 4.120 -0.080 0.000 0.310 10 V C -1.762 174.147 176.094 -0.309 0.000 1.234 10 V CA -1.180 61.037 62.300 -0.139 0.000 1.065 10 V CB 0.894 32.711 31.823 -0.010 0.000 1.088 10 V HN 0.810 nan 8.190 nan 0.000 0.451 11 Y N 1.314 121.594 120.300 -0.033 0.000 2.341 11 Y HA 0.586 5.088 4.550 -0.081 0.000 0.337 11 Y C 0.381 176.268 175.900 -0.022 0.000 1.014 11 Y CA -0.384 57.699 58.100 -0.029 0.000 1.111 11 Y CB 1.272 39.743 38.460 0.017 0.000 1.194 11 Y HN 0.975 nan 8.280 nan 0.000 0.462 12 D N -0.377 120.066 120.400 0.071 0.000 2.414 12 D HA 0.012 4.604 4.640 -0.080 0.000 0.251 12 D C 1.094 177.446 176.300 0.085 0.000 1.252 12 D CA -0.192 53.839 54.000 0.051 0.000 0.999 12 D CB 0.627 41.427 40.800 -0.001 0.000 1.093 12 D HN 0.441 nan 8.370 nan 0.000 0.515 13 S N -0.948 114.787 115.700 0.059 0.000 2.507 13 S HA -0.107 4.315 4.470 -0.080 0.000 0.235 13 S C 1.510 176.145 174.600 0.058 0.000 0.988 13 S CA 0.352 58.587 58.200 0.059 0.000 0.944 13 S CB -0.345 62.885 63.200 0.050 0.000 0.762 13 S HN 0.506 nan 8.310 nan 0.000 0.526 14 R N 0.452 120.986 120.500 0.057 0.000 2.334 14 R HA 0.258 4.550 4.340 -0.080 0.000 0.216 14 R C 1.282 177.636 176.300 0.089 0.000 0.905 14 R CA 0.425 56.561 56.100 0.059 0.000 1.064 14 R CB 0.044 30.369 30.300 0.042 0.000 1.046 14 R HN 0.574 nan 8.270 nan 0.000 0.508 15 G N 1.475 110.353 108.800 0.131 0.000 2.137 15 G HA2 -0.218 3.694 3.960 -0.080 0.000 0.237 15 G HA3 -0.218 3.694 3.960 -0.080 0.000 0.237 15 G C -0.486 174.600 174.900 0.310 0.000 1.002 15 G CA -0.304 44.929 45.100 0.222 0.000 0.702 15 G HN 0.242 nan 8.290 nan 0.000 0.515 16 N N 1.177 119.975 118.700 0.164 0.000 2.443 16 N HA 0.530 5.222 4.740 -0.080 0.000 0.295 16 N C -2.585 172.813 175.510 -0.186 0.000 1.076 16 N CA -1.432 51.640 53.050 0.037 0.000 0.919 16 N CB 1.956 40.438 38.487 -0.008 0.000 1.176 16 N HN 0.073 nan 8.380 nan 0.000 0.487 17 P HA 0.101 nan 4.420 nan 0.000 0.269 17 P C -0.109 176.916 177.300 -0.458 0.000 1.215 17 P CA 0.094 62.732 63.100 -0.770 0.000 0.780 17 P CB 0.802 31.752 31.700 -1.250 0.000 0.898 18 T N 0.338 114.652 114.554 -0.399 0.000 2.754 18 T HA 0.401 4.703 4.350 -0.080 0.000 0.296 18 T C -1.246 173.303 174.700 -0.252 0.000 1.205 18 T CA -0.603 61.336 62.100 -0.269 0.000 1.009 18 T CB 0.929 69.695 68.868 -0.171 0.000 1.368 18 T HN 0.012 nan 8.240 nan 0.000 0.509 19 V N 2.607 122.406 119.914 -0.191 0.000 2.432 19 V HA 0.528 4.600 4.120 -0.080 0.000 0.275 19 V C 0.140 176.153 176.094 -0.134 0.000 1.043 19 V CA -0.441 61.754 62.300 -0.174 0.000 0.925 19 V CB 1.129 32.858 31.823 -0.155 0.000 0.985 19 V HN 0.834 nan 8.190 nan 0.000 0.466 20 E N 4.002 124.126 120.200 -0.128 0.000 2.187 20 E HA 0.645 4.947 4.350 -0.080 0.000 0.268 20 E C -1.709 174.838 176.600 -0.088 0.000 0.896 20 E CA -0.511 55.840 56.400 -0.083 0.000 0.766 20 E CB 2.106 31.777 29.700 -0.048 0.000 1.142 20 E HN 0.459 nan 8.360 nan 0.000 0.408 21 V N 4.072 123.950 119.914 -0.062 0.000 2.555 21 V HA 0.351 4.422 4.120 -0.080 0.000 0.302 21 V C -0.599 175.500 176.094 0.008 0.000 1.038 21 V CA -0.678 61.588 62.300 -0.057 0.000 0.887 21 V CB 1.856 33.626 31.823 -0.088 0.000 0.991 21 V HN 0.756 nan 8.190 nan 0.000 0.434 22 E N 3.610 123.843 120.200 0.055 0.000 2.187 22 E HA 0.588 4.890 4.350 -0.080 0.000 0.268 22 E C -1.252 175.396 176.600 0.081 0.000 0.896 22 E CA -0.608 55.844 56.400 0.087 0.000 0.766 22 E CB 2.777 32.550 29.700 0.121 0.000 1.142 22 E HN 0.476 nan 8.360 nan 0.000 0.408 23 L N 2.375 123.656 121.223 0.098 0.000 2.333 23 L HA 0.449 4.741 4.340 -0.080 0.000 0.280 23 L C -0.929 176.045 176.870 0.174 0.000 1.004 23 L CA -0.232 54.673 54.840 0.110 0.000 0.820 23 L CB 1.759 43.871 42.059 0.089 0.000 1.247 23 L HN 0.474 nan 8.230 nan 0.000 0.416 24 T N 2.479 117.111 114.554 0.130 0.000 2.794 24 T HA 0.603 4.905 4.350 -0.080 0.000 0.280 24 T C -0.025 174.767 174.700 0.153 0.000 0.987 24 T CA -0.439 61.727 62.100 0.109 0.000 0.993 24 T CB 1.412 70.304 68.868 0.041 0.000 0.939 24 T HN 0.763 nan 8.240 nan 0.000 0.449 25 T N -0.986 113.689 114.554 0.202 0.000 2.693 25 T HA 0.404 4.705 4.350 -0.080 0.000 0.278 25 T C 1.266 176.042 174.700 0.128 0.000 0.994 25 T CA -0.795 61.408 62.100 0.171 0.000 1.033 25 T CB 1.313 70.303 68.868 0.204 0.000 1.342 25 T HN 0.442 nan 8.240 nan 0.000 0.538 26 E N 0.515 120.774 120.200 0.098 0.000 2.265 26 E HA -0.135 4.167 4.350 -0.080 0.000 0.196 26 E C 1.068 177.721 176.600 0.089 0.000 0.996 26 E CA 0.980 57.422 56.400 0.069 0.000 0.832 26 E CB -0.229 29.498 29.700 0.046 0.000 0.756 26 E HN 0.533 nan 8.360 nan 0.000 0.491 27 K N 0.787 121.287 120.400 0.167 0.000 2.426 27 K HA 0.220 4.492 4.320 -0.080 0.000 0.193 27 K C 1.106 177.804 176.600 0.164 0.000 1.028 27 K CA 0.726 57.143 56.287 0.216 0.000 1.047 27 K CB 0.853 33.541 32.500 0.313 0.000 0.821 27 K HN 0.343 nan 8.250 nan 0.000 0.513 28 G N -0.030 108.797 108.800 0.044 0.000 2.255 28 G HA2 -0.120 3.792 3.960 -0.080 0.000 0.216 28 G HA3 -0.120 3.792 3.960 -0.080 0.000 0.216 28 G C -1.542 173.078 174.900 -0.466 0.000 1.307 28 G CA -0.609 44.344 45.100 -0.245 0.000 1.162 28 G HN -0.107 nan 8.290 nan 0.000 0.494 29 V N 0.670 120.143 119.914 -0.736 0.000 2.487 29 V HA 0.737 4.809 4.120 -0.080 0.000 0.298 29 V C -1.002 174.620 176.094 -0.786 0.000 1.028 29 V CA -0.456 61.529 62.300 -0.525 0.000 0.860 29 V CB 1.244 32.919 31.823 -0.247 0.000 0.991 29 V HN 0.618 nan 8.190 nan 0.000 0.427 30 F N 3.592 123.553 119.950 0.019 0.000 2.477 30 F HA 0.641 5.120 4.527 -0.081 0.000 0.335 30 F C 0.234 176.049 175.800 0.024 0.000 1.130 30 F CA -0.586 57.428 58.000 0.025 0.000 0.948 30 F CB 1.616 40.631 39.000 0.024 0.000 1.154 30 F HN 0.329 nan 8.300 nan 0.000 0.439 31 R N 1.882 122.477 120.500 0.158 0.000 2.393 31 R HA 0.765 5.057 4.340 -0.080 0.000 0.310 31 R C -1.124 175.235 176.300 0.100 0.000 0.968 31 R CA -0.254 55.903 56.100 0.096 0.000 0.867 31 R CB 1.397 31.733 30.300 0.060 0.000 1.124 31 R HN 0.726 nan 8.270 nan 0.000 0.450 32 S N 4.331 120.061 115.700 0.050 0.000 2.536 32 S HA 0.571 4.992 4.470 -0.080 0.000 0.287 32 S C -0.794 173.796 174.600 -0.016 0.000 1.101 32 S CA -0.662 57.547 58.200 0.016 0.000 0.950 32 S CB 1.445 64.618 63.200 -0.046 0.000 1.056 32 S HN 0.504 nan 8.310 nan 0.000 0.481 33 I N 1.868 122.430 120.570 -0.014 0.000 2.509 33 I HA 0.457 4.579 4.170 -0.080 0.000 0.293 33 I C -0.789 175.300 176.117 -0.047 0.000 1.020 33 I CA -1.112 60.171 61.300 -0.029 0.000 1.088 33 I CB 1.924 39.922 38.000 -0.004 0.000 1.267 33 I HN 0.229 nan 8.210 nan 0.000 0.430 34 V N 7.309 127.181 119.914 -0.069 0.000 2.432 34 V HA 0.302 4.374 4.120 -0.080 0.000 0.275 34 V C -1.844 174.215 176.094 -0.059 0.000 1.043 34 V CA -1.297 60.958 62.300 -0.075 0.000 0.925 34 V CB 1.041 32.808 31.823 -0.093 0.000 0.985 34 V HN 0.602 nan 8.190 nan 0.000 0.466 35 P HA 0.327 nan 4.420 nan 0.000 0.279 35 P C -0.754 176.517 177.300 -0.049 0.000 1.276 35 P CA -0.515 62.565 63.100 -0.032 0.000 0.801 35 P CB 1.360 33.056 31.700 -0.007 0.000 1.127 36 S N -0.925 114.744 115.700 -0.050 0.000 2.614 36 S HA 0.615 5.036 4.470 -0.080 0.000 0.275 36 S C -0.164 174.401 174.600 -0.057 0.000 1.161 36 S CA -0.623 57.543 58.200 -0.056 0.000 0.969 36 S CB 0.312 63.474 63.200 -0.063 0.000 1.059 36 S HN 0.635 nan 8.310 nan 0.000 0.482 37 G N 2.224 110.991 108.800 -0.055 0.000 2.580 37 G HA2 0.693 4.605 3.960 -0.080 0.000 0.278 37 G HA3 0.693 4.605 3.960 -0.080 0.000 0.278 37 G C -0.189 174.685 174.900 -0.043 0.000 1.212 37 G CA -0.238 44.827 45.100 -0.058 0.000 0.939 37 G HN 1.113 nan 8.290 nan 0.000 0.513 38 A N -0.030 122.768 122.820 -0.037 0.000 2.340 38 A HA 0.632 4.904 4.320 -0.080 0.000 0.331 38 A C 0.557 178.129 177.584 -0.019 0.000 1.140 38 A CA -0.664 51.361 52.037 -0.021 0.000 0.801 38 A CB 0.537 19.531 19.000 -0.009 0.000 1.234 38 A HN 0.855 nan 8.150 nan 0.000 0.469 39 N N 1.014 119.706 118.700 -0.013 0.000 2.705 39 N HA -0.139 4.553 4.740 -0.080 0.000 0.255 39 N C 0.239 175.732 175.510 -0.030 0.000 1.008 39 N CA 1.368 54.408 53.050 -0.017 0.000 0.742 39 N CB -1.105 37.377 38.487 -0.008 0.000 0.906 39 N HN 1.077 nan 8.380 nan 0.000 0.541 40 T N -2.293 112.241 114.554 -0.032 0.000 2.932 40 T HA 0.341 4.643 4.350 -0.080 0.000 0.312 40 T C 1.272 175.945 174.700 -0.046 0.000 1.071 40 T CA -0.136 61.941 62.100 -0.037 0.000 1.128 40 T CB 1.323 70.169 68.868 -0.035 0.000 0.984 40 T HN 0.327 nan 8.240 nan 0.000 0.549 41 G N 0.924 109.698 108.800 -0.043 0.000 2.484 41 G HA2 0.282 4.194 3.960 -0.080 0.000 0.235 41 G HA3 0.282 4.194 3.960 -0.080 0.000 0.235 41 G C 1.281 176.124 174.900 -0.095 0.000 1.282 41 G CA -0.388 44.678 45.100 -0.056 0.000 0.857 41 G HN 1.344 nan 8.290 nan 0.000 0.571 42 V N -0.468 119.334 119.914 -0.186 0.000 2.568 42 V HA -0.168 3.904 4.120 -0.080 0.000 0.253 42 V C 1.638 177.528 176.094 -0.340 0.000 1.072 42 V CA 1.825 63.948 62.300 -0.295 0.000 1.084 42 V CB -0.791 30.779 31.823 -0.422 0.000 0.676 42 V HN 0.751 nan 8.190 nan 0.000 0.469 43 H N 0.136 119.195 119.070 -0.018 0.000 2.551 43 H HA 0.387 4.894 4.556 -0.081 0.000 0.271 43 H C 0.603 175.920 175.328 -0.018 0.000 0.984 43 H CA -0.156 55.884 56.048 -0.013 0.000 1.164 43 H CB 0.165 29.921 29.762 -0.009 0.000 1.437 43 H HN 0.637 nan 8.280 nan 0.000 0.550 44 E N 1.210 121.436 120.200 0.044 0.000 2.413 44 E HA 0.288 4.590 4.350 -0.080 0.000 0.263 44 E C 0.321 176.927 176.600 0.010 0.000 1.015 44 E CA -0.349 56.062 56.400 0.019 0.000 0.916 44 E CB 1.174 30.869 29.700 -0.007 0.000 0.947 44 E HN 0.244 nan 8.360 nan 0.000 0.440 45 A N 2.820 125.642 122.820 0.004 0.000 2.555 45 A HA -0.035 4.237 4.320 -0.080 0.000 0.233 45 A C -0.025 177.551 177.584 -0.015 0.000 1.060 45 A CA -0.263 51.771 52.037 -0.005 0.000 0.759 45 A CB 0.098 19.090 19.000 -0.012 0.000 0.995 45 A HN 0.521 nan 8.150 nan 0.000 0.506 46 L N 1.497 122.711 121.223 -0.016 0.000 2.477 46 L HA 0.134 4.426 4.340 -0.080 0.000 0.272 46 L C 0.715 177.569 176.870 -0.028 0.000 1.157 46 L CA 0.541 55.369 54.840 -0.020 0.000 0.889 46 L CB 0.179 42.229 42.059 -0.016 0.000 1.158 46 L HN 0.755 nan 8.230 nan 0.000 0.473 47 E N 6.418 126.598 120.200 -0.033 0.000 2.105 47 E HA 0.125 4.427 4.350 -0.080 0.000 0.285 47 E C -0.519 176.056 176.600 -0.040 0.000 1.055 47 E CA -0.496 55.878 56.400 -0.043 0.000 0.843 47 E CB 0.732 30.403 29.700 -0.049 0.000 1.067 47 E HN 0.731 nan 8.360 nan 0.000 0.398 48 M N 5.787 125.362 119.600 -0.041 0.000 2.143 48 M HA 0.193 4.625 4.480 -0.080 0.000 0.348 48 M C -0.754 175.515 176.300 -0.052 0.000 1.375 48 M CA -0.170 55.114 55.300 -0.026 0.000 1.124 48 M CB 0.233 32.828 32.600 -0.008 0.000 1.669 48 M HN 0.364 nan 8.290 nan 0.000 0.469 49 R N 3.219 123.692 120.500 -0.045 0.000 2.732 49 R HA 0.279 4.571 4.340 -0.080 0.000 0.278 49 R C 0.002 176.253 176.300 -0.081 0.000 0.976 49 R CA -0.674 55.378 56.100 -0.079 0.000 0.963 49 R CB 1.125 31.390 30.300 -0.058 0.000 1.150 49 R HN 0.675 nan 8.270 nan 0.000 0.478 50 D N 0.521 120.815 120.400 -0.178 0.000 2.183 50 D HA -0.001 4.591 4.640 -0.080 0.000 0.203 50 D C 1.085 177.347 176.300 -0.063 0.000 0.969 50 D CA 1.445 55.268 54.000 -0.296 0.000 0.842 50 D CB 0.059 40.614 40.800 -0.408 0.000 0.957 50 D HN 0.903 nan 8.370 nan 0.000 0.484 51 G N 1.379 110.168 108.800 -0.019 0.000 2.168 51 G HA2 -0.283 3.629 3.960 -0.080 0.000 0.257 51 G HA3 -0.283 3.629 3.960 -0.080 0.000 0.257 51 G C -0.052 174.869 174.900 0.035 0.000 0.997 51 G CA 0.420 45.532 45.100 0.021 0.000 0.708 51 G HN 0.360 nan 8.290 nan 0.000 0.520 52 D N 0.248 120.669 120.400 0.035 0.000 2.393 52 D HA 0.351 4.943 4.640 -0.080 0.000 0.232 52 D C 1.631 177.959 176.300 0.048 0.000 1.192 52 D CA -0.590 53.437 54.000 0.046 0.000 0.882 52 D CB 0.486 41.317 40.800 0.052 0.000 1.038 52 D HN 0.036 nan 8.370 nan 0.000 0.499 53 K N 1.456 121.878 120.400 0.035 0.000 2.360 53 K HA -0.095 4.177 4.320 -0.080 0.000 0.201 53 K C 1.541 178.151 176.600 0.017 0.000 1.046 53 K CA 0.558 56.863 56.287 0.031 0.000 0.945 53 K CB -0.220 32.294 32.500 0.024 0.000 0.750 53 K HN 0.454 nan 8.250 nan 0.000 0.464 54 S N -0.206 115.497 115.700 0.005 0.000 2.593 54 S HA 0.096 4.517 4.470 -0.080 0.000 0.217 54 S C 0.278 174.838 174.600 -0.067 0.000 0.966 54 S CA -0.050 58.136 58.200 -0.024 0.000 0.914 54 S CB 0.159 63.345 63.200 -0.023 0.000 0.776 54 S HN -0.038 nan 8.310 nan 0.000 0.523 55 K N 0.518 120.893 120.400 -0.041 0.000 2.535 55 K HA 0.353 4.625 4.320 -0.080 0.000 0.250 55 K C -0.982 175.674 176.600 0.094 0.000 0.948 55 K CA -0.553 55.658 56.287 -0.128 0.000 0.796 55 K CB 0.824 33.271 32.500 -0.088 0.000 1.216 55 K HN 0.158 nan 8.250 nan 0.000 0.432 56 W N 5.214 126.520 121.300 0.010 0.000 5.538 56 W HA -0.291 4.322 4.660 -0.079 0.000 0.377 56 W C -0.388 176.135 176.519 0.006 0.000 1.406 56 W CA 0.543 57.898 57.345 0.017 0.000 0.940 56 W CB -1.594 27.859 29.460 -0.012 0.000 2.536 56 W HN 0.779 nan 8.180 nan 0.000 1.504 57 M N -1.823 117.869 119.600 0.154 0.000 2.682 57 M HA -0.256 4.176 4.480 -0.080 0.000 0.196 57 M C 1.340 177.695 176.300 0.092 0.000 0.542 57 M CA 2.268 57.628 55.300 0.101 0.000 0.593 57 M CB -2.610 30.049 32.600 0.098 0.000 2.183 57 M HN 1.014 nan 8.290 nan 0.000 0.663 58 G N -0.269 108.596 108.800 0.108 0.000 2.157 58 G HA2 -0.300 3.612 3.960 -0.080 0.000 0.248 58 G HA3 -0.300 3.612 3.960 -0.080 0.000 0.248 58 G C 0.636 175.575 174.900 0.064 0.000 0.979 58 G CA 0.640 45.786 45.100 0.077 0.000 0.650 58 G HN 0.546 nan 8.290 nan 0.000 0.529 59 K N 0.580 121.041 120.400 0.101 0.000 2.455 59 K HA 0.339 4.610 4.320 -0.080 0.000 0.206 59 K C 1.483 178.024 176.600 -0.097 0.000 1.027 59 K CA 0.106 56.399 56.287 0.011 0.000 1.113 59 K CB 0.829 33.338 32.500 0.016 0.000 0.850 59 K HN 0.389 nan 8.250 nan 0.000 0.503 60 G N 0.883 109.664 108.800 -0.032 0.000 2.614 60 G HA2 0.112 4.023 3.960 -0.080 0.000 0.239 60 G HA3 0.112 4.023 3.960 -0.080 0.000 0.239 60 G C 0.656 175.342 174.900 -0.357 0.000 1.240 60 G CA -0.303 44.630 45.100 -0.279 0.000 0.842 60 G HN 0.114 nan 8.290 nan 0.000 0.584 61 V N 0.325 119.950 119.914 -0.481 0.000 2.988 61 V HA 0.292 4.364 4.120 -0.080 0.000 0.356 61 V C 1.706 177.641 176.094 -0.265 0.000 1.380 61 V CA -0.158 61.942 62.300 -0.334 0.000 1.184 61 V CB -0.543 31.090 31.823 -0.317 0.000 1.204 61 V HN 0.635 nan 8.190 nan 0.000 0.530 62 L N -0.252 120.818 121.223 -0.255 0.000 2.079 62 L HA -0.135 4.157 4.340 -0.080 0.000 0.210 62 L C 2.689 179.566 176.870 0.011 0.000 1.081 62 L CA 2.485 57.260 54.840 -0.109 0.000 0.752 62 L CB -0.901 41.148 42.059 -0.017 0.000 0.896 62 L HN 0.512 nan 8.230 nan 0.000 0.433 63 H N -0.497 118.543 119.070 -0.051 0.000 2.357 63 H HA -0.072 4.436 4.556 -0.080 0.000 0.301 63 H C 2.395 177.687 175.328 -0.061 0.000 1.082 63 H CA 0.680 56.702 56.048 -0.042 0.000 1.342 63 H CB 0.077 29.822 29.762 -0.030 0.000 1.389 63 H HN 0.387 nan 8.280 nan 0.000 0.511 64 A N 0.827 123.666 122.820 0.031 0.000 1.902 64 A HA -0.128 4.143 4.320 -0.080 0.000 0.217 64 A C 2.601 180.145 177.584 -0.066 0.000 1.181 64 A CA 1.422 53.439 52.037 -0.034 0.000 0.623 64 A CB -0.799 18.156 19.000 -0.076 0.000 0.818 64 A HN 0.198 nan 8.150 nan 0.000 0.443 65 V N 0.269 120.125 119.914 -0.096 0.000 2.343 65 V HA -0.275 3.797 4.120 -0.080 0.000 0.247 65 V C 2.540 178.576 176.094 -0.097 0.000 1.051 65 V CA 2.398 64.619 62.300 -0.132 0.000 1.036 65 V CB -0.642 31.081 31.823 -0.166 0.000 0.654 65 V HN 0.673 nan 8.190 nan 0.000 0.451 66 K N 0.046 120.422 120.400 -0.040 0.000 2.097 66 K HA -0.204 4.068 4.320 -0.080 0.000 0.206 66 K C 2.022 178.613 176.600 -0.016 0.000 1.049 66 K CA 1.552 57.831 56.287 -0.014 0.000 0.933 66 K CB -0.145 32.371 32.500 0.027 0.000 0.717 66 K HN 0.421 nan 8.250 nan 0.000 0.442 67 N N 0.452 119.143 118.700 -0.016 0.000 2.166 67 N HA -0.141 4.551 4.740 -0.080 0.000 0.186 67 N C 1.742 177.238 175.510 -0.022 0.000 1.019 67 N CA 1.178 54.218 53.050 -0.017 0.000 0.856 67 N CB -0.261 38.216 38.487 -0.017 0.000 0.993 67 N HN 0.014 nan 8.380 nan 0.000 0.426 68 V N 1.731 121.616 119.914 -0.049 0.000 2.270 68 V HA -0.154 3.917 4.120 -0.080 0.000 0.245 68 V C 1.939 178.009 176.094 -0.040 0.000 1.043 68 V CA 1.369 63.633 62.300 -0.060 0.000 1.014 68 V CB -0.491 31.266 31.823 -0.110 0.000 0.645 68 V HN 0.295 nan 8.190 nan 0.000 0.447 69 N N 0.499 119.164 118.700 -0.059 0.000 2.142 69 N HA -0.140 4.552 4.740 -0.080 0.000 0.186 69 N C 1.390 176.914 175.510 0.025 0.000 1.023 69 N CA 1.744 54.782 53.050 -0.021 0.000 0.852 69 N CB -0.265 38.197 38.487 -0.043 0.000 0.998 69 N HN 0.492 nan 8.380 nan 0.000 0.424 70 D N -0.941 119.470 120.400 0.017 0.000 2.392 70 D HA 0.112 4.704 4.640 -0.080 0.000 0.206 70 D C 1.646 177.966 176.300 0.034 0.000 1.046 70 D CA 0.171 54.189 54.000 0.029 0.000 0.865 70 D CB 0.717 41.529 40.800 0.019 0.000 0.969 70 D HN 0.023 nan 8.370 nan 0.000 0.509 71 V N -0.216 119.718 119.914 0.033 0.000 3.097 71 V HA 0.124 4.196 4.120 -0.080 0.000 0.223 71 V C 2.161 178.302 176.094 0.079 0.000 1.199 71 V CA -0.045 62.280 62.300 0.041 0.000 1.260 71 V CB -0.115 31.719 31.823 0.017 0.000 1.155 71 V HN -0.030 nan 8.190 nan 0.000 0.509 72 I N 1.268 121.884 120.570 0.077 0.000 2.179 72 I HA -0.219 3.902 4.170 -0.080 0.000 0.242 72 I C 2.749 178.984 176.117 0.196 0.000 1.088 72 I CA 1.771 63.157 61.300 0.143 0.000 1.357 72 I CB -0.535 37.511 38.000 0.077 0.000 1.051 72 I HN 0.339 nan 8.210 nan 0.000 0.409 73 A N 1.606 124.494 122.820 0.114 0.000 1.859 73 A HA -0.159 4.113 4.320 -0.080 0.000 0.217 73 A C 0.140 177.824 177.584 0.168 0.000 1.198 73 A CA 2.205 54.315 52.037 0.123 0.000 0.629 73 A CB -2.175 16.874 19.000 0.082 0.000 0.830 73 A HN 0.305 nan 8.150 nan 0.000 0.446 74 P HA -0.081 nan 4.420 nan 0.000 0.217 74 P C 1.565 178.953 177.300 0.147 0.000 1.150 74 P CA 1.895 65.068 63.100 0.121 0.000 0.832 74 P CB -0.201 31.553 31.700 0.090 0.000 0.787 75 A N -0.666 122.278 122.820 0.207 0.000 1.898 75 A HA -0.164 4.107 4.320 -0.080 0.000 0.216 75 A C 2.168 179.910 177.584 0.263 0.000 1.181 75 A CA 1.220 53.433 52.037 0.293 0.000 0.620 75 A CB -1.792 17.439 19.000 0.386 0.000 0.819 75 A HN 0.106 nan 8.150 nan 0.000 0.442 76 F N 0.501 120.530 119.950 0.132 0.000 2.113 76 F HA -0.138 4.340 4.527 -0.081 0.000 0.297 76 F C 2.312 178.019 175.800 -0.154 0.000 1.103 76 F CA 1.890 59.824 58.000 -0.110 0.000 1.248 76 F CB -0.119 38.897 39.000 0.026 0.000 0.999 76 F HN 0.032 nan 8.300 nan 0.000 0.475 77 V N 0.133 120.160 119.914 0.187 0.000 2.407 77 V HA -0.296 3.776 4.120 -0.080 0.000 0.248 77 V C 1.963 178.041 176.094 -0.026 0.000 1.055 77 V CA 2.029 64.385 62.300 0.093 0.000 1.049 77 V CB -0.621 31.270 31.823 0.113 0.000 0.662 77 V HN 0.252 nan 8.190 nan 0.000 0.455 78 K N -0.028 120.354 120.400 -0.030 0.000 2.444 78 K HA 0.227 4.499 4.320 -0.080 0.000 0.193 78 K C 1.772 178.296 176.600 -0.127 0.000 1.024 78 K CA 0.664 56.922 56.287 -0.048 0.000 1.077 78 K CB 0.041 32.546 32.500 0.009 0.000 0.833 78 K HN 0.456 nan 8.250 nan 0.000 0.517 79 A N 1.055 123.697 122.820 -0.297 0.000 2.238 79 A HA 0.065 4.337 4.320 -0.080 0.000 0.210 79 A C 0.845 178.201 177.584 -0.379 0.000 1.179 79 A CA 0.666 52.439 52.037 -0.439 0.000 0.827 79 A CB -0.779 17.571 19.000 -1.083 0.000 0.856 79 A HN 0.469 nan 8.150 nan 0.000 0.488 80 N N -0.409 118.106 118.700 -0.308 0.000 2.738 80 N HA -0.172 4.520 4.740 -0.080 0.000 0.249 80 N C -0.044 175.311 175.510 -0.260 0.000 1.047 80 N CA 1.226 54.145 53.050 -0.218 0.000 0.707 80 N CB -2.541 35.864 38.487 -0.137 0.000 0.937 80 N HN 0.588 nan 8.380 nan 0.000 0.545 81 I N -0.151 120.183 120.570 -0.394 0.000 2.474 81 I HA 0.211 4.333 4.170 -0.080 0.000 0.287 81 I C 0.581 176.582 176.117 -0.193 0.000 1.048 81 I CA -0.529 60.544 61.300 -0.379 0.000 1.383 81 I CB 1.347 38.939 38.000 -0.679 0.000 1.412 81 I HN 0.425 nan 8.210 nan 0.000 0.531 82 D N 5.732 126.058 120.400 -0.124 0.000 2.344 82 D HA 0.052 4.643 4.640 -0.080 0.000 0.253 82 D C 1.120 177.403 176.300 -0.029 0.000 1.255 82 D CA -0.322 53.640 54.000 -0.063 0.000 0.894 82 D CB 1.193 41.966 40.800 -0.044 0.000 1.067 82 D HN 0.367 nan 8.370 nan 0.000 0.492 83 V N 2.527 122.436 119.914 -0.008 0.000 2.688 83 V HA -0.210 3.861 4.120 -0.080 0.000 0.256 83 V C 1.852 177.959 176.094 0.021 0.000 1.084 83 V CA 1.207 63.525 62.300 0.030 0.000 1.103 83 V CB -0.703 31.130 31.823 0.015 0.000 0.688 83 V HN 0.391 nan 8.190 nan 0.000 0.480 84 K N 0.562 120.959 120.400 -0.005 0.000 2.211 84 K HA -0.061 4.211 4.320 -0.080 0.000 0.203 84 K C 0.897 177.565 176.600 0.112 0.000 1.050 84 K CA 1.092 57.401 56.287 0.037 0.000 0.945 84 K CB -0.191 32.312 32.500 0.005 0.000 0.732 84 K HN 0.473 nan 8.250 nan 0.000 0.451 85 D N 1.228 121.665 120.400 0.063 0.000 2.517 85 D HA -0.017 4.574 4.640 -0.080 0.000 0.220 85 D C 0.850 177.194 176.300 0.074 0.000 1.158 85 D CA 0.065 54.099 54.000 0.057 0.000 0.992 85 D CB 0.979 41.793 40.800 0.023 0.000 1.058 85 D HN -0.064 nan 8.370 nan 0.000 0.516 86 Q N 3.194 123.053 119.800 0.098 0.000 2.124 86 Q HA -0.140 4.151 4.340 -0.080 0.000 0.202 86 Q C 1.485 177.534 176.000 0.082 0.000 0.977 86 Q CA 1.552 57.418 55.803 0.105 0.000 0.850 86 Q CB 0.197 28.997 28.738 0.103 0.000 0.901 86 Q HN 0.348 nan 8.270 nan 0.000 0.429 87 K N -0.539 119.896 120.400 0.059 0.000 2.063 87 K HA -0.125 4.147 4.320 -0.080 0.000 0.208 87 K C 2.007 178.642 176.600 0.058 0.000 1.048 87 K CA 1.204 57.520 56.287 0.048 0.000 0.928 87 K CB -0.265 32.254 32.500 0.030 0.000 0.713 87 K HN 0.290 nan 8.250 nan 0.000 0.442 88 A N 1.112 123.964 122.820 0.052 0.000 1.898 88 A HA -0.097 4.174 4.320 -0.080 0.000 0.216 88 A C 2.398 180.034 177.584 0.087 0.000 1.181 88 A CA 1.186 53.253 52.037 0.050 0.000 0.620 88 A CB -0.585 18.420 19.000 0.009 0.000 0.819 88 A HN 0.057 nan 8.150 nan 0.000 0.442 89 V N 0.758 120.734 119.914 0.103 0.000 2.287 89 V HA -0.271 3.801 4.120 -0.080 0.000 0.248 89 V C 2.137 178.388 176.094 0.262 0.000 1.053 89 V CA 2.445 64.867 62.300 0.202 0.000 1.027 89 V CB -0.712 31.260 31.823 0.248 0.000 0.646 89 V HN 0.516 nan 8.190 nan 0.000 0.447 90 D N -0.592 119.910 120.400 0.169 0.000 2.194 90 D HA -0.106 4.485 4.640 -0.080 0.000 0.204 90 D C 1.905 178.273 176.300 0.114 0.000 0.964 90 D CA 0.941 55.020 54.000 0.133 0.000 0.846 90 D CB -0.308 40.540 40.800 0.080 0.000 0.962 90 D HN 0.397 nan 8.370 nan 0.000 0.490 91 D N 0.119 120.582 120.400 0.105 0.000 2.123 91 D HA -0.154 4.438 4.640 -0.080 0.000 0.196 91 D C 1.786 178.146 176.300 0.100 0.000 0.992 91 D CA 0.470 54.518 54.000 0.079 0.000 0.833 91 D CB -0.421 40.419 40.800 0.067 0.000 0.954 91 D HN 0.187 nan 8.370 nan 0.000 0.455 92 F N 1.090 121.052 119.950 0.020 0.000 2.102 92 F HA -0.118 4.360 4.527 -0.081 0.000 0.298 92 F C 2.148 177.985 175.800 0.062 0.000 1.105 92 F CA 1.115 59.127 58.000 0.019 0.000 1.239 92 F CB -0.252 38.732 39.000 -0.027 0.000 0.991 92 F HN -0.114 nan 8.300 nan 0.000 0.474 93 L N -0.048 121.304 121.223 0.215 0.000 2.017 93 L HA -0.244 4.048 4.340 -0.080 0.000 0.208 93 L C 2.463 179.316 176.870 -0.029 0.000 1.073 93 L CA 1.581 56.489 54.840 0.112 0.000 0.745 93 L CB -0.788 41.377 42.059 0.175 0.000 0.894 93 L HN 0.153 nan 8.230 nan 0.000 0.432 94 I N -0.727 119.837 120.570 -0.010 0.000 2.264 94 I HA -0.301 3.821 4.170 -0.080 0.000 0.248 94 I C 2.559 178.629 176.117 -0.078 0.000 1.111 94 I CA 1.241 62.521 61.300 -0.034 0.000 1.382 94 I CB -0.266 37.726 38.000 -0.014 0.000 1.060 94 I HN 0.167 nan 8.210 nan 0.000 0.418 95 S N 0.466 116.093 115.700 -0.122 0.000 2.402 95 S HA -0.023 4.399 4.470 -0.080 0.000 0.229 95 S C 1.963 176.443 174.600 -0.200 0.000 1.021 95 S CA 0.897 59.005 58.200 -0.154 0.000 0.974 95 S CB -0.168 62.931 63.200 -0.169 0.000 0.800 95 S HN 0.339 nan 8.310 nan 0.000 0.484 96 L N 1.410 122.465 121.223 -0.281 0.000 2.027 96 L HA -0.137 4.155 4.340 -0.080 0.000 0.206 96 L C 2.579 179.373 176.870 -0.127 0.000 1.074 96 L CA 1.552 56.248 54.840 -0.240 0.000 0.745 96 L CB -0.564 41.339 42.059 -0.260 0.000 0.898 96 L HN 0.409 nan 8.230 nan 0.000 0.433 97 D N -0.053 120.288 120.400 -0.098 0.000 2.097 97 D HA -0.164 4.427 4.640 -0.080 0.000 0.197 97 D C 1.553 177.819 176.300 -0.056 0.000 0.984 97 D CA 1.493 55.455 54.000 -0.062 0.000 0.826 97 D CB 0.210 40.983 40.800 -0.046 0.000 0.973 97 D HN 0.387 nan 8.370 nan 0.000 0.460 98 G N 0.644 109.409 108.800 -0.059 0.000 2.168 98 G HA2 -0.264 3.648 3.960 -0.080 0.000 0.263 98 G HA3 -0.264 3.648 3.960 -0.080 0.000 0.263 98 G C 0.511 175.390 174.900 -0.035 0.000 0.977 98 G CA 1.240 46.311 45.100 -0.049 0.000 0.659 98 G HN 0.741 nan 8.290 nan 0.000 0.533 99 T N -3.622 110.913 114.554 -0.031 0.000 2.885 99 T HA 0.820 5.122 4.350 -0.080 0.000 0.285 99 T C 1.396 176.084 174.700 -0.019 0.000 1.019 99 T CA 0.295 62.382 62.100 -0.023 0.000 1.010 99 T CB 1.980 70.837 68.868 -0.019 0.000 1.022 99 T HN 1.330 nan 8.240 nan 0.000 0.466 100 A N 2.558 125.370 122.820 -0.014 0.000 1.908 100 A HA -0.103 4.169 4.320 -0.080 0.000 0.218 100 A C 1.943 179.523 177.584 -0.007 0.000 1.181 100 A CA 1.787 53.817 52.037 -0.011 0.000 0.627 100 A CB -0.840 18.156 19.000 -0.006 0.000 0.818 100 A HN 0.964 nan 8.150 nan 0.000 0.445 101 N N -1.490 117.207 118.700 -0.004 0.000 2.251 101 N HA 0.058 4.750 4.740 -0.080 0.000 0.217 101 N C -0.165 175.339 175.510 -0.009 0.000 1.124 101 N CA 0.429 53.478 53.050 -0.001 0.000 0.843 101 N CB -0.154 38.337 38.487 0.006 0.000 1.024 101 N HN 0.456 nan 8.380 nan 0.000 0.501 102 K N -0.185 120.206 120.400 -0.015 0.000 3.071 102 K HA -0.174 4.098 4.320 -0.080 0.000 0.265 102 K C 0.457 177.046 176.600 -0.019 0.000 1.060 102 K CA 0.816 57.092 56.287 -0.019 0.000 0.767 102 K CB -1.912 30.576 32.500 -0.021 0.000 1.241 102 K HN 0.551 nan 8.250 nan 0.000 0.486 103 S N -0.689 115.002 115.700 -0.016 0.000 2.527 103 S HA -0.064 4.357 4.470 -0.080 0.000 0.222 103 S C 1.647 176.238 174.600 -0.015 0.000 0.985 103 S CA 0.747 58.939 58.200 -0.013 0.000 0.921 103 S CB 0.275 63.470 63.200 -0.010 0.000 0.772 103 S HN 0.368 nan 8.310 nan 0.000 0.529 104 K N 2.000 122.388 120.400 -0.020 0.000 2.007 104 K HA 0.219 4.491 4.320 -0.080 0.000 0.206 104 K C 1.730 178.316 176.600 -0.023 0.000 1.047 104 K CA 1.404 57.677 56.287 -0.023 0.000 0.937 104 K CB -0.530 31.953 32.500 -0.028 0.000 0.718 104 K HN 0.460 nan 8.250 nan 0.000 0.438 105 L N -1.126 120.082 121.223 -0.024 0.000 2.470 105 L HA 0.331 4.622 4.340 -0.080 0.000 0.219 105 L C 0.326 177.183 176.870 -0.022 0.000 1.071 105 L CA 0.032 54.858 54.840 -0.023 0.000 0.850 105 L CB 0.121 42.165 42.059 -0.025 0.000 1.040 105 L HN 0.457 nan 8.230 nan 0.000 0.475 106 G N -0.210 108.576 108.800 -0.023 0.000 3.055 106 G HA2 -0.056 3.856 3.960 -0.080 0.000 0.686 106 G HA3 -0.056 3.856 3.960 -0.080 0.000 0.686 106 G C 0.511 175.389 174.900 -0.036 0.000 1.087 106 G CA -0.317 44.767 45.100 -0.028 0.000 0.779 106 G HN 0.151 nan 8.290 nan 0.000 0.599 107 A N 2.004 124.802 122.820 -0.036 0.000 1.972 107 A HA -0.072 4.200 4.320 -0.080 0.000 0.219 107 A C 2.214 179.765 177.584 -0.055 0.000 1.169 107 A CA 2.189 54.201 52.037 -0.041 0.000 0.635 107 A CB -0.350 18.628 19.000 -0.037 0.000 0.810 107 A HN 1.716 nan 8.150 nan 0.000 0.446 108 N N 0.189 118.852 118.700 -0.061 0.000 2.521 108 N HA 0.171 4.862 4.740 -0.080 0.000 0.188 108 N C 1.120 176.579 175.510 -0.085 0.000 1.146 108 N CA 1.192 54.195 53.050 -0.078 0.000 0.893 108 N CB -0.289 38.145 38.487 -0.088 0.000 0.975 108 N HN 0.369 nan 8.380 nan 0.000 0.451 109 A N 0.734 123.511 122.820 -0.071 0.000 1.942 109 A HA 0.304 4.576 4.320 -0.080 0.000 0.209 109 A C 2.204 179.745 177.584 -0.072 0.000 1.214 109 A CA 0.053 52.046 52.037 -0.073 0.000 0.686 109 A CB -0.261 18.706 19.000 -0.055 0.000 0.871 109 A HN 0.168 nan 8.150 nan 0.000 0.460 110 I N -0.455 120.081 120.570 -0.056 0.000 2.202 110 I HA -0.195 3.927 4.170 -0.080 0.000 0.242 110 I C 2.391 178.468 176.117 -0.065 0.000 1.091 110 I CA 1.047 62.320 61.300 -0.046 0.000 1.368 110 I CB -0.176 37.808 38.000 -0.027 0.000 1.058 110 I HN 0.366 nan 8.210 nan 0.000 0.410 111 L N 1.107 122.284 121.223 -0.077 0.000 2.042 111 L HA -0.127 4.165 4.340 -0.080 0.000 0.210 111 L C 2.342 179.132 176.870 -0.134 0.000 1.076 111 L CA 2.230 57.008 54.840 -0.103 0.000 0.749 111 L CB -1.141 40.855 42.059 -0.105 0.000 0.893 111 L HN 0.220 nan 8.230 nan 0.000 0.432 112 G N -1.339 107.385 108.800 -0.125 0.000 2.422 112 G HA2 -0.195 3.717 3.960 -0.080 0.000 0.218 112 G HA3 -0.195 3.717 3.960 -0.080 0.000 0.218 112 G C 1.485 176.304 174.900 -0.136 0.000 1.146 112 G CA 1.074 46.097 45.100 -0.130 0.000 0.769 112 G HN 0.351 nan 8.290 nan 0.000 0.547 113 V N 0.598 120.421 119.914 -0.152 0.000 2.307 113 V HA -0.156 3.916 4.120 -0.080 0.000 0.245 113 V C 2.954 178.947 176.094 -0.168 0.000 1.045 113 V CA 2.052 64.220 62.300 -0.220 0.000 1.024 113 V CB -0.543 31.097 31.823 -0.305 0.000 0.651 113 V HN 0.455 nan 8.190 nan 0.000 0.449 114 S N -0.185 115.451 115.700 -0.106 0.000 2.365 114 S HA -0.203 4.218 4.470 -0.080 0.000 0.225 114 S C 1.918 176.467 174.600 -0.084 0.000 1.039 114 S CA 2.023 60.191 58.200 -0.054 0.000 1.033 114 S CB -0.335 62.833 63.200 -0.054 0.000 0.887 114 S HN 0.491 nan 8.310 nan 0.000 0.447 115 L N 0.729 121.841 121.223 -0.185 0.000 2.044 115 L HA -0.007 4.285 4.340 -0.080 0.000 0.205 115 L C 2.957 179.776 176.870 -0.085 0.000 1.075 115 L CA 1.151 55.810 54.840 -0.301 0.000 0.747 115 L CB -0.825 40.898 42.059 -0.560 0.000 0.903 115 L HN 0.393 nan 8.230 nan 0.000 0.435 116 A N 0.317 123.104 122.820 -0.056 0.000 1.940 116 A HA -0.212 4.060 4.320 -0.080 0.000 0.219 116 A C 2.540 180.137 177.584 0.022 0.000 1.176 116 A CA 1.839 53.894 52.037 0.030 0.000 0.631 116 A CB -0.681 18.330 19.000 0.018 0.000 0.814 116 A HN 0.420 nan 8.150 nan 0.000 0.446 117 A N 0.367 123.182 122.820 -0.008 0.000 1.908 117 A HA -0.137 4.135 4.320 -0.080 0.000 0.218 117 A C 2.542 180.131 177.584 0.008 0.000 1.181 117 A CA 2.523 54.572 52.037 0.020 0.000 0.627 117 A CB -1.056 18.001 19.000 0.095 0.000 0.818 117 A HN 1.093 nan 8.150 nan 0.000 0.445 118 S N -0.210 115.539 115.700 0.083 0.000 2.402 118 S HA -0.171 4.250 4.470 -0.080 0.000 0.229 118 S C 1.995 176.629 174.600 0.057 0.000 1.021 118 S CA 1.148 59.454 58.200 0.177 0.000 0.974 118 S CB -0.470 62.941 63.200 0.352 0.000 0.800 118 S HN 0.620 nan 8.310 nan 0.000 0.484 119 R N 1.365 121.885 120.500 0.033 0.000 2.075 119 R HA 0.110 4.401 4.340 -0.080 0.000 0.232 119 R C 2.797 178.729 176.300 -0.613 0.000 1.126 119 R CA 1.239 57.285 56.100 -0.089 0.000 0.963 119 R CB -0.821 29.554 30.300 0.125 0.000 0.858 119 R HN 0.579 nan 8.270 nan 0.000 0.435 120 A N 1.407 123.750 122.820 -0.794 0.000 1.933 120 A HA -0.102 4.170 4.320 -0.080 0.000 0.218 120 A C 2.376 179.547 177.584 -0.687 0.000 1.175 120 A CA 1.667 52.963 52.037 -1.235 0.000 0.628 120 A CB -0.525 18.164 19.000 -0.518 0.000 0.814 120 A HN 0.392 nan 8.150 nan 0.000 0.444 121 A N -0.070 122.472 122.820 -0.463 0.000 1.873 121 A HA 0.182 4.454 4.320 -0.080 0.000 0.215 121 A C 2.527 179.755 177.584 -0.593 0.000 1.186 121 A CA 2.030 53.778 52.037 -0.482 0.000 0.616 121 A CB -1.102 17.579 19.000 -0.532 0.000 0.823 121 A HN 1.084 nan 8.150 nan 0.000 0.442 122 A N -0.068 122.390 122.820 -0.603 0.000 1.917 122 A HA 0.074 4.346 4.320 -0.080 0.000 0.219 122 A C 2.491 179.923 177.584 -0.255 0.000 1.182 122 A CA 2.352 54.167 52.037 -0.370 0.000 0.633 122 A CB -1.008 17.881 19.000 -0.185 0.000 0.819 122 A HN 1.091 nan 8.150 nan 0.000 0.448 123 A N -0.606 122.033 122.820 -0.301 0.000 1.898 123 A HA -0.151 4.120 4.320 -0.080 0.000 0.216 123 A C 2.029 179.545 177.584 -0.115 0.000 1.181 123 A CA 1.710 53.655 52.037 -0.154 0.000 0.620 123 A CB -0.526 18.416 19.000 -0.097 0.000 0.819 123 A HN 0.679 nan 8.150 nan 0.000 0.442 124 E N 0.087 120.180 120.200 -0.178 0.000 2.085 124 E HA -0.214 4.088 4.350 -0.080 0.000 0.194 124 E C 1.612 178.157 176.600 -0.093 0.000 0.994 124 E CA 1.443 57.777 56.400 -0.111 0.000 0.801 124 E CB -0.093 29.531 29.700 -0.126 0.000 0.743 124 E HN 0.604 nan 8.360 nan 0.000 0.453 125 K N 0.185 120.508 120.400 -0.129 0.000 2.459 125 K HA -0.032 4.240 4.320 -0.080 0.000 0.193 125 K C 0.507 177.070 176.600 -0.063 0.000 1.030 125 K CA 0.446 56.680 56.287 -0.088 0.000 1.026 125 K CB 0.072 32.514 32.500 -0.096 0.000 0.809 125 K HN 0.077 nan 8.250 nan 0.000 0.504 126 N N 0.477 119.138 118.700 -0.065 0.000 2.740 126 N HA -0.151 4.541 4.740 -0.080 0.000 0.248 126 N C -1.103 174.373 175.510 -0.056 0.000 1.062 126 N CA 0.872 53.896 53.050 -0.043 0.000 0.704 126 N CB -1.304 37.169 38.487 -0.023 0.000 0.968 126 N HN 0.127 nan 8.380 nan 0.000 0.547 127 V N -2.678 117.186 119.914 -0.084 0.000 2.914 127 V HA 0.902 4.973 4.120 -0.080 0.000 0.314 127 V C -2.199 173.795 176.094 -0.168 0.000 1.084 127 V CA -1.860 60.369 62.300 -0.117 0.000 0.963 127 V CB 2.103 33.866 31.823 -0.099 0.000 1.025 127 V HN 0.016 nan 8.190 nan 0.000 0.432 128 P HA 0.141 nan 4.420 nan 0.000 0.270 128 P C 0.710 177.788 177.300 -0.369 0.000 1.223 128 P CA -0.286 62.616 63.100 -0.331 0.000 0.785 128 P CB 0.913 32.303 31.700 -0.516 0.000 0.923 129 L N 2.884 123.990 121.223 -0.195 0.000 2.042 129 L HA -0.225 4.067 4.340 -0.080 0.000 0.210 129 L C 2.521 179.323 176.870 -0.112 0.000 1.076 129 L CA 1.937 56.720 54.840 -0.095 0.000 0.749 129 L CB -1.940 40.090 42.059 -0.049 0.000 0.893 129 L HN 0.478 nan 8.230 nan 0.000 0.432 130 Y N -1.262 118.989 120.300 -0.081 0.000 2.256 130 Y HA -0.148 4.411 4.550 0.015 0.000 0.288 130 Y C 2.183 178.091 175.900 0.013 0.000 1.155 130 Y CA 1.398 59.452 58.100 -0.077 0.000 1.203 130 Y CB -1.115 37.268 38.460 -0.128 0.000 0.980 130 Y HN 0.116 nan 8.280 nan 0.000 0.530 131 K N -0.408 119.715 120.400 -0.461 0.000 2.103 131 K HA -0.186 4.086 4.320 -0.080 0.000 0.204 131 K C 1.979 178.594 176.600 0.025 0.000 1.052 131 K CA 1.504 57.719 56.287 -0.120 0.000 0.945 131 K CB -0.423 31.930 32.500 -0.245 0.000 0.722 131 K HN 0.462 nan 8.250 nan 0.000 0.443 132 H N 1.391 120.400 119.070 -0.102 0.000 2.357 132 H HA 0.003 4.509 4.556 -0.083 0.000 0.301 132 H C 1.784 177.115 175.328 0.005 0.000 1.082 132 H CA 1.355 57.376 56.048 -0.045 0.000 1.342 132 H CB -0.186 29.538 29.762 -0.063 0.000 1.389 132 H HN 0.020 nan 8.280 nan 0.000 0.511 133 L N -0.357 120.794 121.223 -0.118 0.000 2.083 133 L HA -0.093 4.199 4.340 -0.080 0.000 0.209 133 L C 2.798 179.637 176.870 -0.051 0.000 1.083 133 L CA 0.926 55.694 54.840 -0.121 0.000 0.752 133 L CB -0.692 41.342 42.059 -0.042 0.000 0.899 133 L HN 0.413 nan 8.230 nan 0.000 0.433 134 A N -0.023 122.821 122.820 0.040 0.000 1.933 134 A HA -0.214 4.058 4.320 -0.080 0.000 0.218 134 A C 1.880 179.459 177.584 -0.008 0.000 1.175 134 A CA 1.853 53.928 52.037 0.062 0.000 0.628 134 A CB -0.428 18.678 19.000 0.175 0.000 0.814 134 A HN 0.334 nan 8.150 nan 0.000 0.444 135 D N 0.336 120.714 120.400 -0.037 0.000 2.084 135 D HA -0.138 4.454 4.640 -0.080 0.000 0.194 135 D C 1.951 178.197 176.300 -0.089 0.000 0.990 135 D CA 1.159 55.128 54.000 -0.053 0.000 0.826 135 D CB -0.488 40.297 40.800 -0.026 0.000 0.971 135 D HN 0.436 nan 8.370 nan 0.000 0.453 136 L N 0.825 121.934 121.223 -0.189 0.000 2.079 136 L HA -0.172 4.120 4.340 -0.080 0.000 0.210 136 L C 2.238 179.076 176.870 -0.054 0.000 1.081 136 L CA 1.557 56.311 54.840 -0.143 0.000 0.752 136 L CB -0.510 41.425 42.059 -0.206 0.000 0.896 136 L HN 0.103 nan 8.230 nan 0.000 0.433 137 S N -1.838 113.843 115.700 -0.032 0.000 2.556 137 S HA 0.046 4.467 4.470 -0.080 0.000 0.216 137 S C 0.842 175.450 174.600 0.013 0.000 0.970 137 S CA -0.358 57.850 58.200 0.014 0.000 0.912 137 S CB 0.083 63.315 63.200 0.053 0.000 0.790 137 S HN 0.347 nan 8.310 nan 0.000 0.504 138 K N 1.109 121.503 120.400 -0.011 0.000 3.069 138 K HA -0.125 4.147 4.320 -0.080 0.000 0.267 138 K C -0.594 175.986 176.600 -0.033 0.000 1.082 138 K CA 0.627 56.901 56.287 -0.020 0.000 0.782 138 K CB -2.518 29.974 32.500 -0.014 0.000 1.230 138 K HN 0.484 nan 8.250 nan 0.000 0.488 139 S N 1.081 116.759 115.700 -0.037 0.000 2.585 139 S HA 0.107 4.528 4.470 -0.080 0.000 0.273 139 S C 0.417 174.940 174.600 -0.128 0.000 1.339 139 S CA -0.716 57.440 58.200 -0.074 0.000 1.028 139 S CB 1.475 64.645 63.200 -0.050 0.000 0.906 139 S HN 0.242 nan 8.310 nan 0.000 0.528 140 K N 1.240 121.548 120.400 -0.155 0.000 2.412 140 K HA 0.063 4.335 4.320 -0.080 0.000 0.281 140 K C 0.559 176.974 176.600 -0.308 0.000 1.027 140 K CA 0.213 56.390 56.287 -0.183 0.000 0.989 140 K CB 0.225 32.634 32.500 -0.151 0.000 0.935 140 K HN 0.776 nan 8.250 nan 0.000 0.475 141 T N -0.602 113.734 114.554 -0.363 0.000 3.266 141 T HA 0.132 4.434 4.350 -0.080 0.000 0.278 141 T C -0.524 173.935 174.700 -0.402 0.000 1.010 141 T CA -0.500 61.176 62.100 -0.705 0.000 0.909 141 T CB -0.177 68.269 68.868 -0.703 0.000 1.122 141 T HN 0.369 nan 8.240 nan 0.000 0.536 142 S N 1.300 116.874 115.700 -0.210 0.000 2.356 142 S HA 0.538 4.960 4.470 -0.080 0.000 0.171 142 S C -3.046 171.522 174.600 -0.053 0.000 1.399 142 S CA -1.011 57.142 58.200 -0.078 0.000 1.225 142 S CB 1.246 64.418 63.200 -0.047 0.000 1.271 142 S HN 0.296 nan 8.310 nan 0.000 0.427 143 P HA 0.490 nan 4.420 nan 0.000 0.284 143 P C -0.795 176.482 177.300 -0.038 0.000 1.287 143 P CA -0.714 62.396 63.100 0.016 0.000 0.824 143 P CB 0.719 32.457 31.700 0.063 0.000 1.180 144 Y N -1.073 119.235 120.300 0.014 0.000 2.357 144 Y HA 0.272 4.766 4.550 -0.093 0.000 0.340 144 Y C 0.804 176.700 175.900 -0.006 0.000 1.260 144 Y CA 0.129 58.232 58.100 0.006 0.000 1.425 144 Y CB 0.585 39.049 38.460 0.007 0.000 1.326 144 Y HN -0.052 nan 8.280 nan 0.000 0.580 145 V N 4.106 124.110 119.914 0.151 0.000 2.487 145 V HA 0.227 4.299 4.120 -0.080 0.000 0.298 145 V C -0.551 175.585 176.094 0.071 0.000 1.028 145 V CA -0.975 61.376 62.300 0.084 0.000 0.860 145 V CB 1.488 33.329 31.823 0.031 0.000 0.991 145 V HN 0.459 nan 8.190 nan 0.000 0.427 146 L N 7.523 128.802 121.223 0.093 0.000 2.312 146 L HA 0.522 4.814 4.340 -0.080 0.000 0.281 146 L C -2.097 174.871 176.870 0.164 0.000 1.070 146 L CA -1.681 53.219 54.840 0.100 0.000 0.805 146 L CB 1.843 44.014 42.059 0.186 0.000 1.174 146 L HN 0.422 nan 8.230 nan 0.000 0.434 147 P HA 0.116 nan 4.420 nan 0.000 0.278 147 P C -0.467 177.059 177.300 0.378 0.000 1.238 147 P CA -0.448 62.766 63.100 0.189 0.000 0.794 147 P CB 1.226 33.017 31.700 0.152 0.000 0.955 148 V N 5.144 125.166 119.914 0.180 0.000 2.485 148 V HA 0.080 4.152 4.120 -0.080 0.000 0.287 148 V C -1.637 174.636 176.094 0.298 0.000 1.022 148 V CA -0.953 61.479 62.300 0.219 0.000 1.067 148 V CB 0.024 31.820 31.823 -0.045 0.000 0.967 148 V HN 0.588 nan 8.190 nan 0.000 0.479 149 P HA 0.258 nan 4.420 nan 0.000 0.287 149 P C -0.907 176.418 177.300 0.041 0.000 1.281 149 P CA -0.351 62.877 63.100 0.212 0.000 0.781 149 P CB 0.481 32.281 31.700 0.166 0.000 0.903 150 F N 3.546 123.471 119.950 -0.042 0.000 2.368 150 F HA 0.274 4.750 4.527 -0.086 0.000 0.362 150 F C 0.707 176.466 175.800 -0.069 0.000 1.137 150 F CA -0.230 57.724 58.000 -0.076 0.000 1.161 150 F CB 0.229 39.177 39.000 -0.086 0.000 1.265 150 F HN 0.057 nan 8.300 nan 0.000 0.530 151 L N 4.160 125.387 121.223 0.006 0.000 2.260 151 L HA 0.247 4.539 4.340 -0.080 0.000 0.289 151 L C 0.682 177.569 176.870 0.029 0.000 1.057 151 L CA -0.408 54.421 54.840 -0.018 0.000 0.811 151 L CB 0.471 42.484 42.059 -0.077 0.000 1.184 151 L HN 0.527 nan 8.230 nan 0.000 0.429 152 N N 2.695 121.421 118.700 0.043 0.000 2.447 152 N HA 0.019 4.711 4.740 -0.080 0.000 0.263 152 N C 0.573 176.153 175.510 0.117 0.000 1.226 152 N CA 0.034 53.142 53.050 0.096 0.000 0.906 152 N CB 1.422 39.978 38.487 0.115 0.000 1.060 152 N HN 0.561 nan 8.380 nan 0.000 0.468 153 V N 2.161 122.171 119.914 0.160 0.000 3.473 153 V HA 0.414 4.486 4.120 -0.080 0.000 0.253 153 V C 0.387 176.575 176.094 0.156 0.000 1.340 153 V CA -0.019 62.408 62.300 0.211 0.000 1.103 153 V CB 0.114 32.039 31.823 0.169 0.000 0.881 153 V HN 0.496 nan 8.190 nan 0.000 0.451 154 L N 1.561 122.872 121.223 0.147 0.000 2.493 154 L HA 0.689 4.981 4.340 -0.080 0.000 0.265 154 L C -1.799 175.189 176.870 0.197 0.000 0.954 154 L CA -0.311 54.580 54.840 0.085 0.000 0.844 154 L CB 2.323 44.334 42.059 -0.080 0.000 1.302 154 L HN 0.129 nan 8.230 nan 0.000 0.405 155 N N 2.768 121.542 118.700 0.124 0.000 2.372 155 N HA 0.731 5.423 4.740 -0.080 0.000 0.291 155 N C -0.349 175.243 175.510 0.136 0.000 1.024 155 N CA -0.196 52.946 53.050 0.153 0.000 0.873 155 N CB 2.268 40.817 38.487 0.103 0.000 1.206 155 N HN 0.823 nan 8.380 nan 0.000 0.486 156 G N -0.877 108.046 108.800 0.206 0.000 3.243 156 G HA2 0.708 4.620 3.960 -0.080 0.000 0.248 156 G HA3 0.708 4.620 3.960 -0.080 0.000 0.248 156 G C 0.198 175.198 174.900 0.166 0.000 1.267 156 G CA -0.110 45.095 45.100 0.176 0.000 0.906 156 G HN 0.724 nan 8.290 nan 0.000 0.592 157 G N -0.676 108.236 108.800 0.186 0.000 2.528 157 G HA2 -0.162 3.750 3.960 -0.080 0.000 0.262 157 G HA3 -0.162 3.750 3.960 -0.080 0.000 0.262 157 G C 1.489 176.537 174.900 0.247 0.000 1.200 157 G CA 1.065 46.355 45.100 0.316 0.000 0.951 157 G HN 1.514 nan 8.290 nan 0.000 0.566 158 S N 0.441 116.354 115.700 0.356 0.000 2.359 158 S HA -0.018 4.404 4.470 -0.080 0.000 0.222 158 S C 1.746 176.416 174.600 0.117 0.000 1.038 158 S CA 2.876 61.235 58.200 0.265 0.000 1.051 158 S CB -0.930 62.415 63.200 0.241 0.000 0.944 158 S HN 1.988 nan 8.310 nan 0.000 0.433 159 H N 0.051 119.181 119.070 0.100 0.000 2.982 159 H HA 0.765 5.272 4.556 -0.080 0.000 0.261 159 H C -0.010 175.348 175.328 0.049 0.000 1.603 159 H CA -0.021 56.063 56.048 0.061 0.000 1.398 159 H CB -0.691 29.105 29.762 0.056 0.000 1.693 159 H HN 0.735 nan 8.280 nan 0.000 0.535 160 A N 1.566 124.400 122.820 0.024 0.000 2.594 160 A HA 0.630 4.902 4.320 -0.080 0.000 0.301 160 A C 0.675 178.240 177.584 -0.032 0.000 1.022 160 A CA -0.180 51.857 52.037 0.000 0.000 0.738 160 A CB 0.071 19.078 19.000 0.012 0.000 1.263 160 A HN 1.525 nan 8.150 nan 0.000 0.409 161 G N 0.220 108.997 108.800 -0.038 0.000 2.525 161 G HA2 0.729 4.641 3.960 -0.080 0.000 0.276 161 G HA3 0.729 4.641 3.960 -0.080 0.000 0.276 161 G C 1.048 175.907 174.900 -0.067 0.000 1.388 161 G CA 0.526 45.595 45.100 -0.051 0.000 1.050 161 G HN 2.668 nan 8.290 nan 0.000 0.520 162 G N -2.403 106.359 108.800 -0.063 0.000 2.877 162 G HA2 0.302 4.214 3.960 -0.080 0.000 0.279 162 G HA3 0.302 4.214 3.960 -0.080 0.000 0.279 162 G C 0.788 175.632 174.900 -0.094 0.000 1.431 162 G CA 0.402 45.464 45.100 -0.063 0.000 0.883 162 G HN 1.823 nan 8.290 nan 0.000 0.547 163 A N -0.672 122.099 122.820 -0.081 0.000 2.308 163 A HA 0.576 4.847 4.320 -0.080 0.000 0.217 163 A C 1.179 178.704 177.584 -0.099 0.000 1.216 163 A CA 1.016 52.990 52.037 -0.106 0.000 0.864 163 A CB 0.056 19.015 19.000 -0.069 0.000 0.902 163 A HN 1.914 nan 8.150 nan 0.000 0.499 164 L N 0.744 121.929 121.223 -0.064 0.000 2.597 164 L HA 0.340 4.632 4.340 -0.080 0.000 0.271 164 L C 1.255 178.138 176.870 0.022 0.000 1.157 164 L CA 0.462 55.297 54.840 -0.008 0.000 0.928 164 L CB 0.194 42.262 42.059 0.014 0.000 1.216 164 L HN 0.234 nan 8.230 nan 0.000 0.481 165 A N 6.192 129.017 122.820 0.009 0.000 1.898 165 A HA 0.127 4.399 4.320 -0.080 0.000 0.214 165 A C 0.973 178.656 177.584 0.167 0.000 1.183 165 A CA 0.456 52.521 52.037 0.047 0.000 0.622 165 A CB -0.503 18.294 19.000 -0.338 0.000 0.824 165 A HN 0.661 nan 8.150 nan 0.000 0.444 166 L N 0.288 121.584 121.223 0.121 0.000 2.416 166 L HA 0.085 4.377 4.340 -0.080 0.000 0.272 166 L C 1.512 178.449 176.870 0.111 0.000 1.161 166 L CA -0.067 54.836 54.840 0.103 0.000 0.845 166 L CB 0.640 42.656 42.059 -0.071 0.000 1.119 166 L HN 0.577 nan 8.230 nan 0.000 0.464 167 Q N 2.120 121.946 119.800 0.044 0.000 2.089 167 Q HA 0.040 4.331 4.340 -0.080 0.000 0.195 167 Q C -0.094 175.932 176.000 0.043 0.000 0.963 167 Q CA 0.937 56.787 55.803 0.078 0.000 0.834 167 Q CB 0.512 29.292 28.738 0.070 0.000 0.906 167 Q HN 0.689 nan 8.270 nan 0.000 0.452 168 E N -0.226 119.903 120.200 -0.118 0.000 2.234 168 E HA 0.350 4.652 4.350 -0.080 0.000 0.266 168 E C -1.689 174.740 176.600 -0.285 0.000 0.877 168 E CA -0.582 55.786 56.400 -0.053 0.000 0.758 168 E CB 1.589 31.281 29.700 -0.015 0.000 1.170 168 E HN 0.075 nan 8.360 nan 0.000 0.415 169 F N 2.695 122.656 119.950 0.019 0.000 2.449 169 F HA 0.469 4.948 4.527 -0.081 0.000 0.342 169 F C 0.021 175.836 175.800 0.026 0.000 1.127 169 F CA -0.566 57.437 58.000 0.005 0.000 0.975 169 F CB 1.026 40.010 39.000 -0.027 0.000 1.146 169 F HN 0.198 nan 8.300 nan 0.000 0.444 170 M N 4.709 124.405 119.600 0.159 0.000 2.598 170 M HA 0.645 5.077 4.480 -0.080 0.000 0.317 170 M C -0.618 175.720 176.300 0.063 0.000 1.179 170 M CA -0.915 54.460 55.300 0.126 0.000 0.936 170 M CB 2.673 35.379 32.600 0.177 0.000 1.713 170 M HN 0.517 nan 8.290 nan 0.000 0.460 171 I N -0.342 120.222 120.570 -0.010 0.000 2.493 171 I HA 0.925 5.047 4.170 -0.080 0.000 0.298 171 I C -0.721 175.222 176.117 -0.289 0.000 0.998 171 I CA -0.814 60.422 61.300 -0.106 0.000 1.137 171 I CB 1.880 39.845 38.000 -0.058 0.000 1.310 171 I HN 0.686 nan 8.210 nan 0.000 0.445 172 A N 5.629 128.185 122.820 -0.439 0.000 2.409 172 A HA 0.713 4.985 4.320 -0.080 0.000 0.300 172 A C -2.641 174.700 177.584 -0.405 0.000 1.273 172 A CA -1.493 50.104 52.037 -0.733 0.000 0.774 172 A CB 0.588 18.691 19.000 -1.495 0.000 1.144 172 A HN 0.594 nan 8.150 nan 0.000 0.472 173 P HA 0.093 nan 4.420 nan 0.000 0.230 173 P C 1.237 178.537 177.300 -0.001 0.000 1.791 173 P CA 0.195 63.214 63.100 -0.137 0.000 1.020 173 P CB -0.172 31.426 31.700 -0.171 0.000 1.977 174 T N -2.971 111.553 114.554 -0.051 0.000 2.929 174 T HA -0.097 4.205 4.350 -0.080 0.000 0.271 174 T C 1.945 176.736 174.700 0.151 0.000 1.085 174 T CA 1.340 63.468 62.100 0.048 0.000 1.125 174 T CB -0.845 68.033 68.868 0.017 0.000 0.874 174 T HN 0.244 nan 8.240 nan 0.000 0.494 175 G N 0.967 109.825 108.800 0.095 0.000 2.712 175 G HA2 0.454 4.365 3.960 -0.080 0.000 0.212 175 G HA3 0.454 4.365 3.960 -0.080 0.000 0.212 175 G C 0.656 175.613 174.900 0.095 0.000 1.142 175 G CA 0.067 45.221 45.100 0.090 0.000 0.789 175 G HN 0.858 nan 8.290 nan 0.000 0.535 176 A N 0.156 123.034 122.820 0.096 0.000 2.425 176 A HA 0.496 4.768 4.320 -0.080 0.000 0.242 176 A C 1.362 178.990 177.584 0.073 0.000 1.077 176 A CA -0.084 51.938 52.037 -0.024 0.000 0.781 176 A CB 0.618 19.464 19.000 -0.257 0.000 1.020 176 A HN 0.113 nan 8.150 nan 0.000 0.494 177 K N -0.126 120.247 120.400 -0.044 0.000 2.334 177 K HA 0.079 4.350 4.320 -0.080 0.000 0.195 177 K C 0.622 177.206 176.600 -0.026 0.000 1.045 177 K CA 1.367 57.682 56.287 0.047 0.000 1.004 177 K CB 0.082 32.595 32.500 0.022 0.000 0.837 177 K HN 0.947 nan 8.250 nan 0.000 0.510 178 T N -3.613 110.733 114.554 -0.346 0.000 2.865 178 T HA 0.317 4.619 4.350 -0.080 0.000 0.294 178 T C 0.612 174.757 174.700 -0.926 0.000 1.119 178 T CA -0.847 61.011 62.100 -0.403 0.000 1.007 178 T CB 0.905 69.673 68.868 -0.167 0.000 1.225 178 T HN -0.072 nan 8.240 nan 0.000 0.515 179 F N 1.633 121.182 119.950 -0.668 0.000 2.134 179 F HA 0.140 4.633 4.527 -0.057 0.000 0.299 179 F C 2.606 178.196 175.800 -0.349 0.000 1.097 179 F CA 1.985 59.676 58.000 -0.515 0.000 1.264 179 F CB -0.838 38.104 39.000 -0.096 0.000 1.001 179 F HN 0.798 nan 8.300 nan 0.000 0.479 180 A N -0.011 122.690 122.820 -0.199 0.000 1.917 180 A HA -0.294 3.978 4.320 -0.080 0.000 0.219 180 A C 2.288 179.681 177.584 -0.319 0.000 1.182 180 A CA 2.049 53.963 52.037 -0.205 0.000 0.633 180 A CB -1.120 17.836 19.000 -0.074 0.000 0.819 180 A HN 0.593 nan 8.150 nan 0.000 0.448 181 E N -0.263 119.735 120.200 -0.337 0.000 2.072 181 E HA -0.108 4.194 4.350 -0.080 0.000 0.191 181 E C 2.205 178.565 176.600 -0.401 0.000 0.985 181 E CA 0.944 57.158 56.400 -0.310 0.000 0.801 181 E CB -0.251 29.293 29.700 -0.261 0.000 0.750 181 E HN 0.531 nan 8.360 nan 0.000 0.452 182 A N 1.305 123.780 122.820 -0.575 0.000 1.883 182 A HA -0.198 4.074 4.320 -0.080 0.000 0.217 182 A C 2.147 179.433 177.584 -0.496 0.000 1.186 182 A CA 1.423 53.137 52.037 -0.539 0.000 0.624 182 A CB -0.731 17.888 19.000 -0.635 0.000 0.822 182 A HN 0.373 nan 8.150 nan 0.000 0.444 183 L N -0.174 120.659 121.223 -0.649 0.000 2.093 183 L HA -0.098 4.194 4.340 -0.080 0.000 0.208 183 L C 2.452 179.145 176.870 -0.295 0.000 1.085 183 L CA 2.301 56.844 54.840 -0.496 0.000 0.755 183 L CB -0.709 41.003 42.059 -0.578 0.000 0.904 183 L HN 0.507 nan 8.230 nan 0.000 0.435 184 R N 0.201 120.544 120.500 -0.262 0.000 2.080 184 R HA -0.193 4.099 4.340 -0.080 0.000 0.236 184 R C 2.425 178.626 176.300 -0.166 0.000 1.137 184 R CA 2.450 58.454 56.100 -0.161 0.000 0.943 184 R CB -0.610 29.614 30.300 -0.128 0.000 0.846 184 R HN 0.632 nan 8.270 nan 0.000 0.431 185 I N -1.916 118.484 120.570 -0.284 0.000 2.394 185 I HA 0.017 4.139 4.170 -0.080 0.000 0.251 185 I C 2.116 178.055 176.117 -0.296 0.000 1.136 185 I CA 1.746 62.767 61.300 -0.464 0.000 1.425 185 I CB -0.871 36.593 38.000 -0.892 0.000 1.079 185 I HN 0.197 nan 8.210 nan 0.000 0.425 186 G N 1.744 110.396 108.800 -0.245 0.000 2.421 186 G HA2 -0.323 3.589 3.960 -0.080 0.000 0.216 186 G HA3 -0.323 3.589 3.960 -0.080 0.000 0.216 186 G C 1.820 176.655 174.900 -0.108 0.000 1.171 186 G CA 1.424 46.424 45.100 -0.167 0.000 0.775 186 G HN 0.601 nan 8.290 nan 0.000 0.543 187 S N 0.654 116.278 115.700 -0.127 0.000 2.383 187 S HA -0.112 4.310 4.470 -0.080 0.000 0.229 187 S C 2.008 176.558 174.600 -0.085 0.000 1.030 187 S CA 1.810 59.927 58.200 -0.138 0.000 1.002 187 S CB -0.391 62.765 63.200 -0.073 0.000 0.829 187 S HN 0.580 nan 8.310 nan 0.000 0.467 188 E N 0.781 121.013 120.200 0.054 0.000 2.072 188 E HA -0.060 4.242 4.350 -0.080 0.000 0.191 188 E C 2.173 178.854 176.600 0.135 0.000 0.985 188 E CA 1.266 57.768 56.400 0.170 0.000 0.801 188 E CB -0.357 29.480 29.700 0.230 0.000 0.750 188 E HN 0.448 nan 8.360 nan 0.000 0.452 189 V N 0.777 120.756 119.914 0.109 0.000 2.343 189 V HA -0.286 3.785 4.120 -0.080 0.000 0.247 189 V C 2.050 178.170 176.094 0.043 0.000 1.051 189 V CA 1.897 64.249 62.300 0.086 0.000 1.036 189 V CB -0.643 31.224 31.823 0.073 0.000 0.654 189 V HN 0.315 nan 8.190 nan 0.000 0.451 190 Y N 1.135 121.358 120.300 -0.127 0.000 2.128 190 Y HA -0.309 4.195 4.550 -0.078 0.000 0.284 190 Y C 2.583 178.396 175.900 -0.145 0.000 1.154 190 Y CA 2.274 60.266 58.100 -0.180 0.000 1.149 190 Y CB -0.523 37.760 38.460 -0.295 0.000 0.976 190 Y HN 0.420 nan 8.280 nan 0.000 0.505 191 H N -0.910 118.187 119.070 0.045 0.000 2.389 191 H HA -0.136 4.371 4.556 -0.080 0.000 0.299 191 H C 2.127 177.407 175.328 -0.080 0.000 1.081 191 H CA 1.204 57.228 56.048 -0.039 0.000 1.345 191 H CB -0.119 29.673 29.762 0.050 0.000 1.393 191 H HN 0.377 nan 8.280 nan 0.000 0.520 192 N N 0.626 119.364 118.700 0.063 0.000 2.120 192 N HA -0.141 4.550 4.740 -0.080 0.000 0.188 192 N C 1.976 177.464 175.510 -0.037 0.000 1.024 192 N CA 0.904 53.963 53.050 0.016 0.000 0.852 192 N CB -0.179 38.322 38.487 0.023 0.000 1.003 192 N HN 0.211 nan 8.380 nan 0.000 0.424 193 L N 2.079 123.252 121.223 -0.084 0.000 2.046 193 L HA -0.129 4.163 4.340 -0.080 0.000 0.208 193 L C 2.292 179.066 176.870 -0.161 0.000 1.077 193 L CA 1.753 56.521 54.840 -0.119 0.000 0.747 193 L CB -0.430 41.542 42.059 -0.144 0.000 0.896 193 L HN -0.008 nan 8.230 nan 0.000 0.432 194 K N -1.237 119.005 120.400 -0.263 0.000 2.057 194 K HA -0.189 4.082 4.320 -0.080 0.000 0.207 194 K C 2.385 178.930 176.600 -0.092 0.000 1.049 194 K CA 1.475 57.626 56.287 -0.228 0.000 0.931 194 K CB -0.287 32.039 32.500 -0.290 0.000 0.714 194 K HN 0.442 nan 8.250 nan 0.000 0.440 195 S N 0.652 116.317 115.700 -0.057 0.000 2.353 195 S HA -0.140 4.282 4.470 -0.080 0.000 0.222 195 S C 1.940 176.533 174.600 -0.012 0.000 1.035 195 S CA 1.296 59.483 58.200 -0.022 0.000 1.025 195 S CB -0.351 62.844 63.200 -0.009 0.000 0.902 195 S HN 0.329 nan 8.310 nan 0.000 0.440 196 L N 0.735 121.951 121.223 -0.012 0.000 2.042 196 L HA -0.133 4.159 4.340 -0.080 0.000 0.210 196 L C 2.850 179.752 176.870 0.053 0.000 1.076 196 L CA 1.817 56.662 54.840 0.008 0.000 0.749 196 L CB -1.108 40.955 42.059 0.006 0.000 0.893 196 L HN 0.384 nan 8.230 nan 0.000 0.432 197 T N -0.792 113.796 114.554 0.056 0.000 2.746 197 T HA -0.191 4.111 4.350 -0.080 0.000 0.267 197 T C 1.935 176.734 174.700 0.165 0.000 1.039 197 T CA 1.221 63.408 62.100 0.145 0.000 1.142 197 T CB -0.061 68.800 68.868 -0.012 0.000 0.866 197 T HN 0.264 nan 8.240 nan 0.000 0.444 198 K N 0.977 121.414 120.400 0.061 0.000 2.097 198 K HA -0.043 4.229 4.320 -0.080 0.000 0.205 198 K C 2.909 179.530 176.600 0.035 0.000 1.050 198 K CA 1.425 57.740 56.287 0.046 0.000 0.938 198 K CB -0.174 32.334 32.500 0.015 0.000 0.718 198 K HN 0.332 nan 8.250 nan 0.000 0.442 199 K N 1.517 121.927 120.400 0.017 0.000 2.057 199 K HA -0.110 4.162 4.320 -0.080 0.000 0.206 199 K C 1.975 178.545 176.600 -0.049 0.000 1.050 199 K CA 1.451 57.730 56.287 -0.013 0.000 0.935 199 K CB -0.427 32.062 32.500 -0.019 0.000 0.715 199 K HN 0.185 nan 8.250 nan 0.000 0.439 200 R N -1.957 118.503 120.500 -0.066 0.000 2.140 200 R HA 0.127 4.419 4.340 -0.080 0.000 0.213 200 R C 1.404 177.437 176.300 -0.445 0.000 1.059 200 R CA 1.259 57.195 56.100 -0.273 0.000 1.000 200 R CB 0.112 30.190 30.300 -0.370 0.000 0.910 200 R HN 0.624 nan 8.270 nan 0.000 0.455 201 Y N -0.813 119.467 120.300 -0.034 0.000 2.453 201 Y HA 0.352 4.854 4.550 -0.080 0.000 0.247 201 Y C 0.747 176.632 175.900 -0.026 0.000 1.124 201 Y CA 0.177 58.258 58.100 -0.032 0.000 1.243 201 Y CB 1.547 39.984 38.460 -0.038 0.000 1.213 201 Y HN 0.136 nan 8.280 nan 0.000 0.523 202 G N 0.315 109.167 108.800 0.086 0.000 2.663 202 G HA2 0.052 3.964 3.960 -0.080 0.000 0.686 202 G HA3 0.052 3.964 3.960 -0.080 0.000 0.686 202 G C 0.703 175.633 174.900 0.049 0.000 1.246 202 G CA -0.498 44.631 45.100 0.049 0.000 0.795 202 G HN 0.416 nan 8.290 nan 0.000 0.627 203 A N 0.420 123.257 122.820 0.028 0.000 1.958 203 A HA 0.004 4.275 4.320 -0.080 0.000 0.221 203 A C 2.772 180.369 177.584 0.022 0.000 1.178 203 A CA 3.483 55.532 52.037 0.021 0.000 0.642 203 A CB -0.759 18.249 19.000 0.013 0.000 0.816 203 A HN 2.364 nan 8.150 nan 0.000 0.453 204 S N -0.556 115.158 115.700 0.024 0.000 2.461 204 S HA 0.263 4.685 4.470 -0.080 0.000 0.228 204 S C 1.873 176.481 174.600 0.014 0.000 1.005 204 S CA 0.878 59.090 58.200 0.019 0.000 0.942 204 S CB -0.394 62.816 63.200 0.018 0.000 0.776 204 S HN 0.889 nan 8.310 nan 0.000 0.514 205 A N 1.444 124.276 122.820 0.020 0.000 2.168 205 A HA 0.393 4.665 4.320 -0.080 0.000 0.215 205 A C 2.114 179.680 177.584 -0.029 0.000 1.152 205 A CA 0.878 52.908 52.037 -0.012 0.000 0.716 205 A CB -1.174 17.828 19.000 0.003 0.000 0.794 205 A HN 0.606 nan 8.150 nan 0.000 0.465 206 G N -0.127 108.670 108.800 -0.006 0.000 2.572 206 G HA2 -0.050 3.862 3.960 -0.080 0.000 0.216 206 G HA3 -0.050 3.862 3.960 -0.080 0.000 0.216 206 G C 0.611 175.510 174.900 -0.001 0.000 1.133 206 G CA -0.018 45.072 45.100 -0.016 0.000 0.791 206 G HN 0.652 nan 8.290 nan 0.000 0.538 207 N N -0.596 118.110 118.700 0.011 0.000 2.371 207 N HA 0.378 5.070 4.740 -0.080 0.000 0.243 207 N C -0.141 175.389 175.510 0.034 0.000 1.287 207 N CA -0.187 52.880 53.050 0.027 0.000 0.911 207 N CB 1.510 40.012 38.487 0.025 0.000 1.142 207 N HN 0.101 nan 8.380 nan 0.000 0.451 208 V N -1.828 118.119 119.914 0.056 0.000 2.881 208 V HA 0.810 4.881 4.120 -0.080 0.000 0.316 208 V C 0.700 176.830 176.094 0.061 0.000 1.070 208 V CA -0.818 61.528 62.300 0.075 0.000 0.976 208 V CB 1.152 33.046 31.823 0.119 0.000 1.038 208 V HN 0.658 nan 8.190 nan 0.000 0.446 209 G N 0.865 109.705 108.800 0.066 0.000 2.535 209 G HA2 0.305 4.217 3.960 -0.080 0.000 0.282 209 G HA3 0.305 4.217 3.960 -0.080 0.000 0.282 209 G C 0.197 175.134 174.900 0.062 0.000 1.350 209 G CA 0.060 45.194 45.100 0.058 0.000 1.039 209 G HN 0.784 nan 8.290 nan 0.000 0.509 210 D N -0.375 120.057 120.400 0.053 0.000 2.149 210 D HA -0.084 4.508 4.640 -0.080 0.000 0.198 210 D C 1.966 178.299 176.300 0.055 0.000 0.990 210 D CA 1.214 55.241 54.000 0.045 0.000 0.839 210 D CB 0.164 40.980 40.800 0.027 0.000 0.948 210 D HN 0.622 nan 8.370 nan 0.000 0.460 211 E N -1.045 119.199 120.200 0.074 0.000 2.474 211 E HA 0.284 4.586 4.350 -0.080 0.000 0.195 211 E C 1.130 177.790 176.600 0.100 0.000 1.039 211 E CA 0.270 56.739 56.400 0.115 0.000 0.881 211 E CB 0.715 30.521 29.700 0.175 0.000 0.970 211 E HN 0.262 nan 8.360 nan 0.000 0.486 212 G N 0.978 109.831 108.800 0.089 0.000 2.176 212 G HA2 -0.239 3.672 3.960 -0.080 0.000 0.232 212 G HA3 -0.239 3.672 3.960 -0.080 0.000 0.232 212 G C 0.576 175.575 174.900 0.165 0.000 0.986 212 G CA -0.323 44.829 45.100 0.087 0.000 0.643 212 G HN 0.474 nan 8.290 nan 0.000 0.522 213 G N -0.154 108.747 108.800 0.167 0.000 2.569 213 G HA2 0.625 4.537 3.960 -0.080 0.000 0.249 213 G HA3 0.625 4.537 3.960 -0.080 0.000 0.249 213 G C 0.740 175.735 174.900 0.157 0.000 1.216 213 G CA 0.390 45.624 45.100 0.223 0.000 0.845 213 G HN 1.600 nan 8.290 nan 0.000 0.568 214 V N -0.904 119.069 119.914 0.099 0.000 2.963 214 V HA 0.604 4.676 4.120 -0.080 0.000 0.306 214 V C 0.671 176.751 176.094 -0.024 0.000 1.077 214 V CA -0.133 62.166 62.300 -0.001 0.000 1.124 214 V CB 1.193 32.962 31.823 -0.090 0.000 0.987 214 V HN 1.316 nan 8.190 nan 0.000 0.487 215 A N 4.683 127.475 122.820 -0.046 0.000 3.258 215 A HA 0.671 4.943 4.320 -0.080 0.000 0.318 215 A C -1.952 175.562 177.584 -0.117 0.000 0.990 215 A CA -1.239 50.762 52.037 -0.061 0.000 0.885 215 A CB -0.206 18.788 19.000 -0.010 0.000 1.090 215 A HN 0.837 nan 8.150 nan 0.000 0.479 216 P HA 0.126 nan 4.420 nan 0.000 0.274 216 P C -0.524 176.624 177.300 -0.254 0.000 1.246 216 P CA -0.351 62.555 63.100 -0.323 0.000 0.795 216 P CB 0.499 31.736 31.700 -0.771 0.000 1.006 217 N N 0.787 119.391 118.700 -0.160 0.000 2.498 217 N HA 0.179 4.870 4.740 -0.080 0.000 0.277 217 N C -0.120 175.346 175.510 -0.074 0.000 1.208 217 N CA -0.141 52.861 53.050 -0.080 0.000 1.029 217 N CB -0.423 38.059 38.487 -0.008 0.000 1.403 217 N HN 0.335 nan 8.380 nan 0.000 0.500 218 I N 1.601 122.097 120.570 -0.123 0.000 2.437 218 I HA 0.076 4.198 4.170 -0.080 0.000 0.298 218 I C 1.148 177.238 176.117 -0.045 0.000 0.984 218 I CA -0.636 60.608 61.300 -0.094 0.000 1.214 218 I CB 1.943 39.825 38.000 -0.197 0.000 1.365 218 I HN 0.409 nan 8.210 nan 0.000 0.469 219 Q N 2.524 122.318 119.800 -0.011 0.000 2.123 219 Q HA 0.041 4.333 4.340 -0.080 0.000 0.196 219 Q C 0.614 176.603 176.000 -0.017 0.000 0.958 219 Q CA 1.019 56.816 55.803 -0.010 0.000 0.841 219 Q CB 0.324 29.066 28.738 0.008 0.000 0.915 219 Q HN 0.860 nan 8.270 nan 0.000 0.455 220 T N -5.080 109.464 114.554 -0.017 0.000 2.865 220 T HA 0.679 4.981 4.350 -0.080 0.000 0.294 220 T C 0.744 175.435 174.700 -0.016 0.000 1.119 220 T CA -0.225 61.872 62.100 -0.005 0.000 1.007 220 T CB 1.457 70.332 68.868 0.011 0.000 1.225 220 T HN -0.041 nan 8.240 nan 0.000 0.515 221 A N 0.432 123.275 122.820 0.039 0.000 1.933 221 A HA 0.014 4.286 4.320 -0.080 0.000 0.218 221 A C 1.953 179.510 177.584 -0.046 0.000 1.175 221 A CA 1.792 53.883 52.037 0.089 0.000 0.628 221 A CB -1.101 18.011 19.000 0.187 0.000 0.814 221 A HN 0.914 nan 8.150 nan 0.000 0.444 222 E N -0.041 120.160 120.200 0.002 0.000 2.077 222 E HA -0.183 4.119 4.350 -0.080 0.000 0.193 222 E C 1.911 178.488 176.600 -0.038 0.000 0.989 222 E CA 1.341 57.755 56.400 0.023 0.000 0.800 222 E CB -0.265 29.523 29.700 0.146 0.000 0.746 222 E HN 0.811 nan 8.360 nan 0.000 0.452 223 E N 0.404 120.580 120.200 -0.040 0.000 2.051 223 E HA -0.229 4.073 4.350 -0.080 0.000 0.192 223 E C 2.022 178.542 176.600 -0.134 0.000 0.991 223 E CA 1.117 57.493 56.400 -0.041 0.000 0.799 223 E CB -0.131 29.565 29.700 -0.006 0.000 0.748 223 E HN 0.257 nan 8.360 nan 0.000 0.449 224 A N 0.987 123.638 122.820 -0.282 0.000 1.883 224 A HA -0.173 4.099 4.320 -0.080 0.000 0.217 224 A C 2.217 179.517 177.584 -0.474 0.000 1.186 224 A CA 1.337 53.066 52.037 -0.513 0.000 0.624 224 A CB -0.689 17.684 19.000 -1.046 0.000 0.822 224 A HN 0.314 nan 8.150 nan 0.000 0.444 225 L N -0.707 120.233 121.223 -0.472 0.000 2.109 225 L HA -0.145 4.146 4.340 -0.080 0.000 0.207 225 L C 2.038 178.724 176.870 -0.307 0.000 1.086 225 L CA 1.190 55.710 54.840 -0.533 0.000 0.760 225 L CB -0.531 40.840 42.059 -1.147 0.000 0.910 225 L HN 0.286 nan 8.230 nan 0.000 0.437 226 D N -0.025 120.291 120.400 -0.139 0.000 2.117 226 D HA -0.179 4.412 4.640 -0.080 0.000 0.197 226 D C 2.079 178.384 176.300 0.007 0.000 0.987 226 D CA 1.019 55.052 54.000 0.055 0.000 0.829 226 D CB -0.104 40.749 40.800 0.090 0.000 0.961 226 D HN 0.107 nan 8.370 nan 0.000 0.460 227 L N 0.888 122.085 121.223 -0.044 0.000 2.042 227 L HA -0.119 4.172 4.340 -0.080 0.000 0.210 227 L C 2.139 178.984 176.870 -0.043 0.000 1.076 227 L CA 1.347 56.169 54.840 -0.030 0.000 0.749 227 L CB -0.455 41.579 42.059 -0.042 0.000 0.893 227 L HN 0.002 nan 8.230 nan 0.000 0.432 228 I N -1.952 118.570 120.570 -0.080 0.000 2.252 228 I HA -0.263 3.858 4.170 -0.080 0.000 0.245 228 I C 2.324 178.442 176.117 0.001 0.000 1.102 228 I CA 1.025 62.297 61.300 -0.047 0.000 1.385 228 I CB -0.394 37.570 38.000 -0.061 0.000 1.064 228 I HN 0.047 nan 8.210 nan 0.000 0.414 229 V N 0.884 120.814 119.914 0.027 0.000 2.332 229 V HA -0.310 3.761 4.120 -0.080 0.000 0.248 229 V C 2.070 178.190 176.094 0.044 0.000 1.055 229 V CA 2.030 64.371 62.300 0.068 0.000 1.038 229 V CB -0.692 31.215 31.823 0.141 0.000 0.651 229 V HN 0.404 nan 8.190 nan 0.000 0.450 230 D N 0.383 120.801 120.400 0.031 0.000 2.149 230 D HA -0.144 4.448 4.640 -0.080 0.000 0.198 230 D C 2.195 178.500 176.300 0.009 0.000 0.990 230 D CA 1.691 55.702 54.000 0.018 0.000 0.839 230 D CB -0.311 40.497 40.800 0.014 0.000 0.948 230 D HN 0.467 nan 8.370 nan 0.000 0.460 231 A N 0.341 123.165 122.820 0.006 0.000 1.930 231 A HA -0.083 4.189 4.320 -0.080 0.000 0.217 231 A C 2.361 179.958 177.584 0.021 0.000 1.175 231 A CA 0.686 52.725 52.037 0.004 0.000 0.627 231 A CB -0.574 18.421 19.000 -0.008 0.000 0.815 231 A HN 0.178 nan 8.150 nan 0.000 0.443 232 I N -0.611 119.978 120.570 0.032 0.000 2.179 232 I HA -0.273 3.849 4.170 -0.080 0.000 0.242 232 I C 2.527 178.658 176.117 0.023 0.000 1.088 232 I CA 1.667 62.998 61.300 0.052 0.000 1.357 232 I CB -0.274 37.760 38.000 0.057 0.000 1.051 232 I HN 0.255 nan 8.210 nan 0.000 0.409 233 K N 0.759 121.166 120.400 0.011 0.000 2.032 233 K HA -0.187 4.085 4.320 -0.080 0.000 0.209 233 K C 2.225 178.801 176.600 -0.040 0.000 1.048 233 K CA 1.691 57.971 56.287 -0.011 0.000 0.927 233 K CB -0.287 32.213 32.500 0.000 0.000 0.712 233 K HN 0.332 nan 8.250 nan 0.000 0.441 234 A N 0.868 123.671 122.820 -0.028 0.000 1.972 234 A HA -0.094 4.178 4.320 -0.080 0.000 0.219 234 A C 2.194 179.740 177.584 -0.063 0.000 1.169 234 A CA 1.826 53.842 52.037 -0.035 0.000 0.635 234 A CB -0.532 18.458 19.000 -0.017 0.000 0.810 234 A HN 0.366 nan 8.150 nan 0.000 0.446 235 A N -1.918 120.858 122.820 -0.073 0.000 2.167 235 A HA 0.393 4.665 4.320 -0.080 0.000 0.214 235 A C 1.826 179.140 177.584 -0.450 0.000 1.151 235 A CA 1.295 53.249 52.037 -0.139 0.000 0.735 235 A CB -0.813 18.210 19.000 0.040 0.000 0.802 235 A HN 1.906 nan 8.150 nan 0.000 0.467 236 G N -1.436 107.162 108.800 -0.337 0.000 2.132 236 G HA2 -0.214 3.697 3.960 -0.080 0.000 0.228 236 G HA3 -0.214 3.697 3.960 -0.080 0.000 0.228 236 G C 0.239 174.909 174.900 -0.382 0.000 1.000 236 G CA 0.391 45.284 45.100 -0.344 0.000 0.693 236 G HN 0.660 nan 8.290 nan 0.000 0.515 237 H N 0.952 120.020 119.070 -0.003 0.000 2.528 237 H HA 0.142 4.651 4.556 -0.077 0.000 0.282 237 H C 0.548 175.875 175.328 -0.002 0.000 1.097 237 H CA 0.143 56.187 56.048 -0.007 0.000 1.121 237 H CB 0.217 29.968 29.762 -0.017 0.000 1.590 237 H HN 0.695 nan 8.280 nan 0.000 0.553 238 D N 0.475 120.914 120.400 0.065 0.000 2.493 238 D HA 0.098 4.690 4.640 -0.080 0.000 0.240 238 D C 1.418 177.750 176.300 0.052 0.000 1.142 238 D CA 1.016 55.047 54.000 0.052 0.000 0.872 238 D CB 1.328 42.145 40.800 0.029 0.000 1.173 238 D HN 0.403 nan 8.370 nan 0.000 0.467 239 G N 2.727 111.557 108.800 0.050 0.000 2.241 239 G HA2 -0.328 3.584 3.960 -0.080 0.000 0.244 239 G HA3 -0.328 3.584 3.960 -0.080 0.000 0.244 239 G C 0.948 175.876 174.900 0.047 0.000 0.998 239 G CA 0.345 45.472 45.100 0.045 0.000 0.621 239 G HN 0.552 nan 8.290 nan 0.000 0.519 240 K N -0.326 120.106 120.400 0.053 0.000 2.367 240 K HA 0.363 4.634 4.320 -0.080 0.000 0.195 240 K C 0.410 177.011 176.600 0.002 0.000 1.060 240 K CA 0.226 56.535 56.287 0.037 0.000 1.022 240 K CB 0.814 33.340 32.500 0.043 0.000 0.894 240 K HN 0.359 nan 8.250 nan 0.000 0.540 241 I N 2.326 122.900 120.570 0.006 0.000 2.406 241 I HA 0.294 4.415 4.170 -0.080 0.000 0.290 241 I C -0.061 176.038 176.117 -0.030 0.000 0.999 241 I CA -0.776 60.503 61.300 -0.035 0.000 1.124 241 I CB 1.323 39.314 38.000 -0.015 0.000 1.289 241 I HN -0.176 nan 8.210 nan 0.000 0.441 242 K N 5.762 126.109 120.400 -0.088 0.000 2.245 242 K HA 0.705 4.977 4.320 -0.080 0.000 0.234 242 K C -0.441 176.108 176.600 -0.086 0.000 1.021 242 K CA -0.849 55.398 56.287 -0.066 0.000 0.898 242 K CB 2.293 34.748 32.500 -0.075 0.000 1.163 242 K HN 0.468 nan 8.250 nan 0.000 0.459 243 I N 0.065 120.627 120.570 -0.012 0.000 2.530 243 I HA 0.416 4.538 4.170 -0.080 0.000 0.297 243 I C 0.282 176.443 176.117 0.075 0.000 1.011 243 I CA -0.830 60.486 61.300 0.026 0.000 1.107 243 I CB 2.256 40.303 38.000 0.078 0.000 1.285 243 I HN 0.557 nan 8.210 nan 0.000 0.436 244 G N 5.874 114.746 108.800 0.120 0.000 2.482 244 G HA2 0.782 4.694 3.960 -0.080 0.000 0.317 244 G HA3 0.782 4.694 3.960 -0.080 0.000 0.317 244 G C -1.220 173.702 174.900 0.036 0.000 1.241 244 G CA -0.525 44.687 45.100 0.186 0.000 0.967 244 G HN 0.403 nan 8.290 nan 0.000 0.482 245 L N 0.998 122.176 121.223 -0.076 0.000 2.362 245 L HA 0.479 4.771 4.340 -0.080 0.000 0.271 245 L C -1.154 175.579 176.870 -0.227 0.000 1.002 245 L CA -1.036 53.657 54.840 -0.246 0.000 0.818 245 L CB 2.537 44.389 42.059 -0.344 0.000 1.298 245 L HN 0.413 nan 8.230 nan 0.000 0.420 246 D N 0.656 120.908 120.400 -0.247 0.000 2.441 246 D HA 0.254 4.846 4.640 -0.080 0.000 0.231 246 D C 0.455 176.620 176.300 -0.226 0.000 1.073 246 D CA -0.483 53.399 54.000 -0.197 0.000 0.850 246 D CB 1.524 42.261 40.800 -0.104 0.000 1.062 246 D HN 0.509 nan 8.370 nan 0.000 0.524 247 C N 3.214 122.361 119.300 -0.254 0.000 2.446 247 C HA 0.264 4.676 4.460 -0.080 0.000 0.279 247 C C 1.615 176.567 174.990 -0.064 0.000 1.366 247 C CA 0.420 59.341 59.018 -0.162 0.000 1.763 247 C CB -1.393 26.202 27.740 -0.241 0.000 1.929 247 C HN 0.898 nan 8.230 nan 0.000 0.509 248 A N 1.352 124.084 122.820 -0.146 0.000 2.560 248 A HA -0.209 4.063 4.320 -0.080 0.000 0.299 248 A C 1.580 178.968 177.584 -0.327 0.000 1.484 248 A CA 0.912 52.859 52.037 -0.150 0.000 0.749 248 A CB -1.768 17.196 19.000 -0.060 0.000 1.072 248 A HN 1.073 nan 8.150 nan 0.000 0.426 249 S N -0.874 114.516 115.700 -0.517 0.000 2.481 249 S HA -0.054 4.368 4.470 -0.080 0.000 0.231 249 S C 1.715 175.839 174.600 -0.794 0.000 0.996 249 S CA 1.323 58.853 58.200 -1.117 0.000 0.942 249 S CB -0.302 62.377 63.200 -0.867 0.000 0.768 249 S HN 1.013 nan 8.310 nan 0.000 0.520 250 S N 1.948 117.410 115.700 -0.396 0.000 2.400 250 S HA -0.067 4.355 4.470 -0.080 0.000 0.232 250 S C 1.782 176.230 174.600 -0.254 0.000 1.025 250 S CA 1.154 59.214 58.200 -0.233 0.000 0.993 250 S CB -0.355 62.763 63.200 -0.138 0.000 0.808 250 S HN 0.537 nan 8.310 nan 0.000 0.478 251 E N 0.968 120.956 120.200 -0.353 0.000 2.268 251 E HA -0.083 4.219 4.350 -0.080 0.000 0.195 251 E C 1.048 177.302 176.600 -0.576 0.000 0.995 251 E CA 0.743 56.928 56.400 -0.360 0.000 0.836 251 E CB -0.185 29.353 29.700 -0.269 0.000 0.763 251 E HN 0.855 nan 8.360 nan 0.000 0.491 252 F N -2.325 117.292 119.950 -0.554 0.000 2.764 252 F HA 0.356 4.835 4.527 -0.081 0.000 0.310 252 F C 0.004 175.653 175.800 -0.253 0.000 1.124 252 F CA -1.258 56.377 58.000 -0.608 0.000 1.252 252 F CB -0.337 38.211 39.000 -0.754 0.000 1.010 252 F HN -0.282 nan 8.300 nan 0.000 0.518 253 F N 4.461 124.171 119.950 -0.399 0.000 2.404 253 F HA 0.531 5.011 4.527 -0.079 0.000 0.358 253 F C -0.402 175.184 175.800 -0.357 0.000 1.120 253 F CA -1.115 56.598 58.000 -0.479 0.000 1.144 253 F CB 0.578 39.299 39.000 -0.465 0.000 1.133 253 F HN -0.056 nan 8.300 nan 0.000 0.495 254 K N 5.453 125.396 120.400 -0.761 0.000 2.463 254 K HA 0.154 4.426 4.320 -0.080 0.000 0.255 254 K C -0.842 175.423 176.600 -0.559 0.000 0.942 254 K CA -0.871 55.075 56.287 -0.569 0.000 0.814 254 K CB 1.605 33.823 32.500 -0.470 0.000 1.122 254 K HN 0.630 nan 8.250 nan 0.000 0.425 255 D N 2.135 122.230 120.400 -0.508 0.000 2.982 255 D HA -0.227 4.365 4.640 -0.080 0.000 0.207 255 D C 0.907 176.989 176.300 -0.364 0.000 1.258 255 D CA 2.124 55.915 54.000 -0.349 0.000 0.758 255 D CB -0.550 40.188 40.800 -0.103 0.000 0.886 255 D HN 1.035 nan 8.370 nan 0.000 0.389 256 G N 1.371 109.778 108.800 -0.655 0.000 2.234 256 G HA2 -0.330 3.582 3.960 -0.080 0.000 0.260 256 G HA3 -0.330 3.582 3.960 -0.080 0.000 0.260 256 G C 0.455 175.309 174.900 -0.078 0.000 0.987 256 G CA 0.951 45.938 45.100 -0.189 0.000 0.625 256 G HN 0.611 nan 8.290 nan 0.000 0.532 257 K N -1.095 119.122 120.400 -0.304 0.000 2.395 257 K HA 0.663 4.935 4.320 -0.080 0.000 0.245 257 K C -1.416 175.055 176.600 -0.216 0.000 1.017 257 K CA -0.964 55.302 56.287 -0.034 0.000 0.852 257 K CB 1.596 34.236 32.500 0.234 0.000 1.311 257 K HN 0.064 nan 8.250 nan 0.000 0.452 258 Y N 0.601 121.037 120.300 0.225 0.000 2.345 258 Y HA 0.133 4.635 4.550 -0.080 0.000 0.331 258 Y C -0.475 175.460 175.900 0.059 0.000 0.959 258 Y CA -0.881 57.358 58.100 0.230 0.000 1.204 258 Y CB 1.245 39.918 38.460 0.355 0.000 1.135 258 Y HN 0.473 nan 8.280 nan 0.000 0.477 259 D N 4.166 124.503 120.400 -0.105 0.000 2.441 259 D HA 0.168 4.760 4.640 -0.080 0.000 0.221 259 D C 0.407 176.640 176.300 -0.112 0.000 1.156 259 D CA 0.104 53.842 54.000 -0.437 0.000 0.896 259 D CB 0.703 40.840 40.800 -1.105 0.000 1.028 259 D HN 0.643 nan 8.370 nan 0.000 0.509 260 L N 2.204 123.360 121.223 -0.113 0.000 2.610 260 L HA 0.074 4.365 4.340 -0.080 0.000 0.232 260 L C 1.012 177.835 176.870 -0.078 0.000 1.149 260 L CA 0.479 55.176 54.840 -0.238 0.000 0.872 260 L CB 0.136 42.074 42.059 -0.200 0.000 0.992 260 L HN 0.317 nan 8.230 nan 0.000 0.447 261 D N -0.712 119.697 120.400 0.015 0.000 2.788 261 D HA 0.037 4.629 4.640 -0.080 0.000 0.289 261 D C 1.269 177.580 176.300 0.017 0.000 1.340 261 D CA -0.341 53.662 54.000 0.006 0.000 0.831 261 D CB 0.374 41.210 40.800 0.061 0.000 1.103 261 D HN 0.235 nan 8.370 nan 0.000 0.476 262 F N 0.072 119.970 119.950 -0.087 0.000 2.502 262 F HA 0.184 4.662 4.527 -0.081 0.000 0.298 262 F C 1.548 177.344 175.800 -0.006 0.000 1.111 262 F CA 0.498 58.464 58.000 -0.057 0.000 1.445 262 F CB -0.115 38.856 39.000 -0.049 0.000 1.081 262 F HN -0.176 nan 8.300 nan 0.000 0.558 263 K N 0.770 120.752 120.400 -0.698 0.000 2.366 263 K HA -0.066 4.206 4.320 -0.080 0.000 0.198 263 K C 0.367 176.856 176.600 -0.186 0.000 1.044 263 K CA 0.344 56.336 56.287 -0.493 0.000 0.973 263 K CB -0.280 31.886 32.500 -0.556 0.000 0.767 263 K HN 0.383 nan 8.250 nan 0.000 0.475 264 N N 1.593 120.227 118.700 -0.110 0.000 2.469 264 N HA 0.059 4.750 4.740 -0.080 0.000 0.239 264 N C -2.259 173.273 175.510 0.038 0.000 1.053 264 N CA -1.680 51.356 53.050 -0.023 0.000 0.937 264 N CB 1.108 39.594 38.487 -0.001 0.000 1.163 264 N HN -0.186 nan 8.380 nan 0.000 0.509 265 P HA -0.115 nan 4.420 nan 0.000 0.217 265 P C -0.097 177.254 177.300 0.085 0.000 1.148 265 P CA 1.154 64.293 63.100 0.064 0.000 0.828 265 P CB 0.199 31.924 31.700 0.041 0.000 0.783 266 N N -1.051 117.691 118.700 0.069 0.000 2.327 266 N HA 0.035 4.727 4.740 -0.080 0.000 0.231 266 N C 0.026 175.591 175.510 0.092 0.000 1.130 266 N CA 0.108 53.199 53.050 0.068 0.000 0.845 266 N CB -0.247 38.263 38.487 0.039 0.000 1.073 266 N HN 0.034 nan 8.380 nan 0.000 0.496 267 S N 1.154 116.947 115.700 0.155 0.000 2.573 267 S HA -0.148 4.274 4.470 -0.080 0.000 0.297 267 S C 0.110 174.830 174.600 0.200 0.000 1.280 267 S CA -0.215 58.129 58.200 0.240 0.000 1.061 267 S CB 0.386 63.834 63.200 0.413 0.000 0.812 267 S HN 0.202 nan 8.310 nan 0.000 0.500 268 D N 3.887 124.374 120.400 0.144 0.000 2.383 268 D HA 0.306 4.898 4.640 -0.080 0.000 0.245 268 D C 1.266 177.442 176.300 -0.206 0.000 1.263 268 D CA 0.368 54.366 54.000 -0.004 0.000 0.936 268 D CB 0.618 41.426 40.800 0.014 0.000 1.053 268 D HN 0.703 nan 8.370 nan 0.000 0.507 269 K N 1.954 122.030 120.400 -0.540 0.000 2.160 269 K HA -0.187 4.085 4.320 -0.080 0.000 0.206 269 K C 1.889 177.998 176.600 -0.818 0.000 1.047 269 K CA 1.919 57.405 56.287 -1.336 0.000 0.930 269 K CB -1.033 30.829 32.500 -1.064 0.000 0.720 269 K HN 0.575 nan 8.250 nan 0.000 0.450 270 S N -0.589 114.886 115.700 -0.375 0.000 2.555 270 S HA 0.035 4.457 4.470 -0.080 0.000 0.230 270 S C 1.722 176.282 174.600 -0.068 0.000 0.978 270 S CA 1.136 59.227 58.200 -0.182 0.000 0.934 270 S CB 0.214 63.345 63.200 -0.114 0.000 0.766 270 S HN 0.493 nan 8.310 nan 0.000 0.533 271 K N -0.097 120.286 120.400 -0.027 0.000 2.355 271 K HA 0.305 4.577 4.320 -0.080 0.000 0.198 271 K C -0.414 176.359 176.600 0.287 0.000 1.039 271 K CA -0.504 55.853 56.287 0.117 0.000 1.075 271 K CB 0.060 32.631 32.500 0.119 0.000 0.870 271 K HN 0.342 nan 8.250 nan 0.000 0.540 272 W N 1.736 123.069 121.300 0.056 0.000 2.231 272 W HA 0.062 4.675 4.660 -0.079 0.000 0.341 272 W C 0.346 176.929 176.519 0.107 0.000 1.298 272 W CA -0.659 56.739 57.345 0.088 0.000 1.266 272 W CB -0.326 29.176 29.460 0.071 0.000 1.172 272 W HN -0.100 nan 8.180 nan 0.000 0.568 273 L N 2.697 124.144 121.223 0.374 0.000 2.360 273 L HA 0.437 4.729 4.340 -0.080 0.000 0.271 273 L C 1.088 178.170 176.870 0.354 0.000 1.057 273 L CA -0.913 54.101 54.840 0.289 0.000 0.803 273 L CB 1.029 43.212 42.059 0.206 0.000 1.207 273 L HN 0.427 nan 8.230 nan 0.000 0.445 274 T N -1.671 113.047 114.554 0.273 0.000 2.847 274 T HA 0.250 4.552 4.350 -0.080 0.000 0.279 274 T C 1.342 176.242 174.700 0.333 0.000 0.984 274 T CA -0.110 62.164 62.100 0.289 0.000 0.988 274 T CB 1.452 70.425 68.868 0.175 0.000 1.040 274 T HN 0.706 nan 8.240 nan 0.000 0.528 275 G N 1.452 110.455 108.800 0.338 0.000 2.681 275 G HA2 -0.182 3.730 3.960 -0.080 0.000 0.220 275 G HA3 -0.182 3.730 3.960 -0.080 0.000 0.220 275 G C -0.883 174.103 174.900 0.144 0.000 1.210 275 G CA 1.119 46.339 45.100 0.200 0.000 0.783 275 G HN 0.683 nan 8.290 nan 0.000 0.609 276 P HA -0.049 nan 4.420 nan 0.000 0.218 276 P C 1.937 179.343 177.300 0.176 0.000 1.148 276 P CA 1.353 64.561 63.100 0.180 0.000 0.822 276 P CB -0.053 31.683 31.700 0.060 0.000 0.784 277 Q N -1.095 118.782 119.800 0.129 0.000 2.046 277 Q HA -0.122 4.170 4.340 -0.080 0.000 0.200 277 Q C 2.078 178.086 176.000 0.012 0.000 0.975 277 Q CA 0.916 56.772 55.803 0.088 0.000 0.836 277 Q CB -0.863 27.932 28.738 0.095 0.000 0.896 277 Q HN 0.153 nan 8.270 nan 0.000 0.428 278 L N 0.936 122.147 121.223 -0.020 0.000 2.042 278 L HA -0.137 4.155 4.340 -0.080 0.000 0.210 278 L C 2.163 178.705 176.870 -0.547 0.000 1.076 278 L CA 2.055 56.705 54.840 -0.317 0.000 0.749 278 L CB -0.824 41.015 42.059 -0.367 0.000 0.893 278 L HN 0.143 nan 8.230 nan 0.000 0.432 279 A N -1.017 121.740 122.820 -0.104 0.000 1.933 279 A HA -0.227 4.044 4.320 -0.080 0.000 0.218 279 A C 2.002 179.686 177.584 0.165 0.000 1.175 279 A CA 1.815 53.858 52.037 0.011 0.000 0.628 279 A CB -0.800 18.434 19.000 0.390 0.000 0.814 279 A HN 0.511 nan 8.150 nan 0.000 0.444 280 D N -0.337 120.160 120.400 0.162 0.000 2.104 280 D HA -0.154 4.438 4.640 -0.080 0.000 0.194 280 D C 1.879 178.237 176.300 0.097 0.000 0.994 280 D CA 1.250 55.358 54.000 0.181 0.000 0.830 280 D CB -0.400 40.469 40.800 0.116 0.000 0.959 280 D HN 0.428 nan 8.370 nan 0.000 0.452 281 L N -0.208 120.970 121.223 -0.074 0.000 2.042 281 L HA -0.265 4.027 4.340 -0.080 0.000 0.210 281 L C 2.207 179.054 176.870 -0.038 0.000 1.076 281 L CA 1.403 56.175 54.840 -0.114 0.000 0.749 281 L CB -0.268 41.630 42.059 -0.269 0.000 0.893 281 L HN 0.055 nan 8.230 nan 0.000 0.432 282 Y N -0.858 119.395 120.300 -0.078 0.000 2.181 282 Y HA -0.250 4.253 4.550 -0.079 0.000 0.288 282 Y C 2.799 178.708 175.900 0.015 0.000 1.146 282 Y CA 1.243 59.275 58.100 -0.113 0.000 1.164 282 Y CB -1.129 37.115 38.460 -0.360 0.000 0.982 282 Y HN 0.300 nan 8.280 nan 0.000 0.515 283 H N -0.778 118.468 119.070 0.293 0.000 2.387 283 H HA -0.110 4.398 4.556 -0.080 0.000 0.299 283 H C 2.310 177.726 175.328 0.147 0.000 1.090 283 H CA 1.564 57.745 56.048 0.221 0.000 1.332 283 H CB -0.275 29.600 29.762 0.188 0.000 1.386 283 H HN 0.268 nan 8.280 nan 0.000 0.516 284 S N 0.640 116.484 115.700 0.239 0.000 2.370 284 S HA -0.099 4.323 4.470 -0.080 0.000 0.226 284 S C 2.498 177.202 174.600 0.173 0.000 1.033 284 S CA 0.745 59.042 58.200 0.161 0.000 1.011 284 S CB -0.261 63.014 63.200 0.124 0.000 0.852 284 S HN 0.267 nan 8.310 nan 0.000 0.457 285 L N 0.584 121.943 121.223 0.226 0.000 2.027 285 L HA -0.062 4.230 4.340 -0.080 0.000 0.206 285 L C 2.504 179.555 176.870 0.301 0.000 1.074 285 L CA 1.192 56.229 54.840 0.328 0.000 0.745 285 L CB -0.523 41.714 42.059 0.297 0.000 0.898 285 L HN 0.327 nan 8.230 nan 0.000 0.433 286 M N -0.535 119.195 119.600 0.216 0.000 2.279 286 M HA -0.203 4.229 4.480 -0.080 0.000 0.264 286 M C 2.114 178.487 176.300 0.122 0.000 1.062 286 M CA 1.646 57.045 55.300 0.166 0.000 1.099 286 M CB -0.209 32.475 32.600 0.139 0.000 1.394 286 M HN 0.114 nan 8.290 nan 0.000 0.426 287 K N -0.568 119.894 120.400 0.104 0.000 2.167 287 K HA -0.007 4.264 4.320 -0.080 0.000 0.203 287 K C 1.891 178.460 176.600 -0.052 0.000 1.052 287 K CA 0.662 56.972 56.287 0.038 0.000 0.956 287 K CB 0.132 32.658 32.500 0.043 0.000 0.735 287 K HN 0.179 nan 8.250 nan 0.000 0.451 288 R N -0.276 120.134 120.500 -0.150 0.000 2.290 288 R HA 0.141 4.433 4.340 -0.080 0.000 0.197 288 R C -0.209 175.662 176.300 -0.715 0.000 0.913 288 R CA 0.415 56.228 56.100 -0.478 0.000 1.040 288 R CB 0.466 30.335 30.300 -0.718 0.000 0.992 288 R HN 0.114 nan 8.270 nan 0.000 0.500 289 Y N 0.050 120.384 120.300 0.057 0.000 2.524 289 Y HA 0.334 4.836 4.550 -0.081 0.000 0.347 289 Y C -1.975 173.957 175.900 0.053 0.000 1.005 289 Y CA -2.964 55.170 58.100 0.056 0.000 1.025 289 Y CB 1.684 40.187 38.460 0.071 0.000 1.275 289 Y HN -0.140 nan 8.280 nan 0.000 0.460 290 P HA 0.195 nan 4.420 nan 0.000 0.225 290 P C -0.503 176.870 177.300 0.121 0.000 1.768 290 P CA 0.432 63.608 63.100 0.126 0.000 0.943 290 P CB -0.498 31.260 31.700 0.096 0.000 1.936 291 I N 1.554 122.208 120.570 0.140 0.000 2.379 291 I HA 0.012 4.134 4.170 -0.080 0.000 0.290 291 I C 1.699 177.880 176.117 0.105 0.000 1.063 291 I CA -0.296 61.075 61.300 0.117 0.000 1.351 291 I CB 1.490 39.560 38.000 0.118 0.000 1.410 291 I HN -0.016 nan 8.210 nan 0.000 0.505 292 V N 1.537 121.530 119.914 0.131 0.000 3.528 292 V HA 0.321 4.393 4.120 -0.080 0.000 0.294 292 V C 0.441 176.676 176.094 0.236 0.000 1.404 292 V CA 0.035 62.453 62.300 0.195 0.000 1.065 292 V CB 0.442 32.438 31.823 0.289 0.000 0.904 292 V HN 0.639 nan 8.190 nan 0.000 0.435 293 S N 0.016 115.817 115.700 0.168 0.000 2.562 293 S HA 0.770 5.192 4.470 -0.080 0.000 0.274 293 S C -1.293 173.304 174.600 -0.005 0.000 1.160 293 S CA -0.486 57.779 58.200 0.108 0.000 0.933 293 S CB 1.585 64.865 63.200 0.133 0.000 1.100 293 S HN 0.352 nan 8.310 nan 0.000 0.468 294 I N 3.391 123.920 120.570 -0.068 0.000 2.478 294 I HA 0.436 4.558 4.170 -0.080 0.000 0.287 294 I C -0.290 175.717 176.117 -0.183 0.000 1.042 294 I CA -0.515 60.675 61.300 -0.182 0.000 1.067 294 I CB 1.979 39.807 38.000 -0.288 0.000 1.233 294 I HN 0.609 nan 8.210 nan 0.000 0.431 295 E N 5.826 125.902 120.200 -0.206 0.000 2.191 295 E HA 0.179 4.481 4.350 -0.080 0.000 0.274 295 E C -0.818 175.664 176.600 -0.197 0.000 0.948 295 E CA -0.452 55.867 56.400 -0.136 0.000 0.802 295 E CB 1.059 30.699 29.700 -0.099 0.000 1.137 295 E HN 0.523 nan 8.360 nan 0.000 0.397 296 D N 4.180 124.547 120.400 -0.054 0.000 2.740 296 D HA -0.144 4.448 4.640 -0.080 0.000 0.231 296 D C -1.783 174.187 176.300 -0.550 0.000 1.194 296 D CA 0.470 54.417 54.000 -0.089 0.000 0.673 296 D CB -0.397 40.390 40.800 -0.022 0.000 0.995 296 D HN 0.468 nan 8.370 nan 0.000 0.411 297 P HA -0.107 nan 4.420 nan 0.000 0.222 297 P C 0.308 176.628 177.300 -1.633 0.000 1.147 297 P CA 1.036 63.339 63.100 -1.329 0.000 0.790 297 P CB 0.249 31.043 31.700 -1.510 0.000 0.780 298 F N -0.873 118.466 119.950 -1.020 0.000 2.650 298 F HA 0.621 5.100 4.527 -0.081 0.000 0.320 298 F C 0.621 176.285 175.800 -0.227 0.000 1.091 298 F CA -1.525 56.023 58.000 -0.755 0.000 0.962 298 F CB 0.447 38.930 39.000 -0.862 0.000 1.363 298 F HN -0.239 nan 8.300 nan 0.000 0.482 299 A N 0.188 123.054 122.820 0.076 0.000 2.296 299 A HA 0.292 4.564 4.320 -0.080 0.000 0.264 299 A C 1.243 178.815 177.584 -0.020 0.000 1.097 299 A CA -0.004 51.936 52.037 -0.161 0.000 0.811 299 A CB 0.019 18.496 19.000 -0.872 0.000 1.072 299 A HN 0.940 nan 8.150 nan 0.000 0.495 300 E N -0.390 119.742 120.200 -0.114 0.000 2.265 300 E HA -0.163 4.139 4.350 -0.080 0.000 0.196 300 E C -0.452 175.960 176.600 -0.314 0.000 0.996 300 E CA 1.506 57.818 56.400 -0.147 0.000 0.832 300 E CB -0.033 29.632 29.700 -0.059 0.000 0.756 300 E HN 0.620 nan 8.360 nan 0.000 0.491 301 D N 0.684 120.922 120.400 -0.271 0.000 2.563 301 D HA 0.018 4.610 4.640 -0.080 0.000 0.237 301 D C -0.459 175.657 176.300 -0.308 0.000 1.282 301 D CA -0.062 53.730 54.000 -0.346 0.000 0.816 301 D CB 0.381 41.208 40.800 0.045 0.000 1.066 301 D HN 0.023 nan 8.370 nan 0.000 0.501 302 D N 0.003 120.256 120.400 -0.245 0.000 2.845 302 D HA 0.029 4.620 4.640 -0.080 0.000 0.235 302 D C 1.010 177.413 176.300 0.173 0.000 1.158 302 D CA -0.436 53.556 54.000 -0.012 0.000 0.990 302 D CB -0.334 40.408 40.800 -0.097 0.000 1.094 302 D HN 0.102 nan 8.370 nan 0.000 0.486 303 W N 1.024 122.412 121.300 0.148 0.000 2.318 303 W HA -0.216 4.395 4.660 -0.081 0.000 0.313 303 W C 2.599 179.225 176.519 0.178 0.000 1.221 303 W CA 1.715 59.130 57.345 0.117 0.000 1.266 303 W CB -0.560 28.914 29.460 0.024 0.000 1.150 303 W HN 0.371 nan 8.180 nan 0.000 0.496 304 E N 0.534 120.939 120.200 0.343 0.000 2.085 304 E HA -0.142 4.160 4.350 -0.080 0.000 0.194 304 E C 1.960 178.652 176.600 0.154 0.000 0.994 304 E CA 2.044 58.580 56.400 0.226 0.000 0.801 304 E CB -1.213 28.583 29.700 0.160 0.000 0.743 304 E HN 0.335 nan 8.360 nan 0.000 0.453 305 A N -0.285 122.561 122.820 0.043 0.000 1.902 305 A HA -0.025 4.246 4.320 -0.080 0.000 0.217 305 A C 2.198 179.469 177.584 -0.522 0.000 1.181 305 A CA 1.553 53.372 52.037 -0.363 0.000 0.623 305 A CB -0.805 17.853 19.000 -0.570 0.000 0.818 305 A HN 0.692 nan 8.150 nan 0.000 0.443 306 W N 0.517 121.697 121.300 -0.200 0.000 2.354 306 W HA -0.130 4.481 4.660 -0.082 0.000 0.315 306 W C 2.873 179.509 176.519 0.195 0.000 1.206 306 W CA 1.785 59.188 57.345 0.098 0.000 1.290 306 W CB -0.784 28.753 29.460 0.128 0.000 1.152 306 W HN 0.253 nan 8.180 nan 0.000 0.489 307 S N -1.502 114.456 115.700 0.430 0.000 2.382 307 S HA -0.278 4.143 4.470 -0.080 0.000 0.228 307 S C 1.689 176.486 174.600 0.328 0.000 1.027 307 S CA 1.583 59.998 58.200 0.357 0.000 0.991 307 S CB -0.815 62.557 63.200 0.287 0.000 0.823 307 S HN 0.414 nan 8.310 nan 0.000 0.469 308 H N -0.122 119.056 119.070 0.180 0.000 2.293 308 H HA -0.105 4.404 4.556 -0.080 0.000 0.300 308 H C 2.137 177.596 175.328 0.219 0.000 1.082 308 H CA 1.694 57.831 56.048 0.147 0.000 1.308 308 H CB -0.382 29.422 29.762 0.069 0.000 1.375 308 H HN 0.431 nan 8.280 nan 0.000 0.495 309 F N 0.883 120.779 119.950 -0.090 0.000 2.171 309 F HA -0.161 4.318 4.527 -0.081 0.000 0.300 309 F C 2.284 178.123 175.800 0.066 0.000 1.090 309 F CA 1.053 59.040 58.000 -0.022 0.000 1.293 309 F CB -0.928 38.199 39.000 0.212 0.000 1.013 309 F HN 0.138 nan 8.300 nan 0.000 0.486 310 F N 1.343 121.280 119.950 -0.021 0.000 2.216 310 F HA -0.139 4.339 4.527 -0.082 0.000 0.300 310 F C 2.160 177.881 175.800 -0.132 0.000 1.085 310 F CA 1.566 59.500 58.000 -0.110 0.000 1.326 310 F CB -0.498 38.538 39.000 0.060 0.000 1.027 310 F HN -0.122 nan 8.300 nan 0.000 0.497 311 K N -0.838 119.527 120.400 -0.060 0.000 2.113 311 K HA -0.186 4.086 4.320 -0.080 0.000 0.208 311 K C 1.603 178.061 176.600 -0.236 0.000 1.047 311 K CA 2.027 58.251 56.287 -0.105 0.000 0.928 311 K CB -0.496 31.991 32.500 -0.021 0.000 0.716 311 K HN 0.449 nan 8.250 nan 0.000 0.446 312 T N -3.710 110.679 114.554 -0.275 0.000 3.043 312 T HA 0.395 4.697 4.350 -0.080 0.000 0.272 312 T C 1.656 176.216 174.700 -0.234 0.000 0.990 312 T CA 0.138 62.108 62.100 -0.216 0.000 0.897 312 T CB 0.630 69.418 68.868 -0.133 0.000 1.111 312 T HN 0.088 nan 8.240 nan 0.000 0.529 313 A N 2.227 124.716 122.820 -0.551 0.000 1.859 313 A HA 0.324 4.595 4.320 -0.080 0.000 0.217 313 A C 2.462 179.822 177.584 -0.373 0.000 1.198 313 A CA 1.937 53.552 52.037 -0.703 0.000 0.629 313 A CB -1.614 16.790 19.000 -0.993 0.000 0.830 313 A HN 1.632 nan 8.150 nan 0.000 0.446 314 G N -1.347 107.214 108.800 -0.399 0.000 2.168 314 G HA2 -0.265 3.647 3.960 -0.080 0.000 0.263 314 G HA3 -0.265 3.647 3.960 -0.080 0.000 0.263 314 G C 0.293 175.061 174.900 -0.220 0.000 0.977 314 G CA 0.996 45.936 45.100 -0.268 0.000 0.659 314 G HN 1.709 nan 8.290 nan 0.000 0.533 315 I N -4.268 116.156 120.570 -0.244 0.000 3.264 315 I HA 0.721 4.842 4.170 -0.080 0.000 0.315 315 I C 0.093 176.099 176.117 -0.185 0.000 1.154 315 I CA -1.573 59.626 61.300 -0.169 0.000 0.962 315 I CB 1.488 39.445 38.000 -0.071 0.000 1.265 315 I HN 0.025 nan 8.210 nan 0.000 0.463 316 Q N 2.220 121.941 119.800 -0.131 0.000 2.263 316 Q HA 0.218 4.510 4.340 -0.080 0.000 0.289 316 Q C -1.276 174.717 176.000 -0.011 0.000 1.061 316 Q CA 0.049 55.801 55.803 -0.085 0.000 0.927 316 Q CB 0.571 29.355 28.738 0.078 0.000 1.154 316 Q HN 0.473 nan 8.270 nan 0.000 0.378 317 I N 5.755 126.344 120.570 0.032 0.000 2.354 317 I HA 0.234 4.356 4.170 -0.080 0.000 0.286 317 I C -0.509 175.624 176.117 0.026 0.000 1.007 317 I CA -0.628 60.719 61.300 0.078 0.000 1.167 317 I CB 1.289 39.441 38.000 0.253 0.000 1.320 317 I HN 0.387 nan 8.210 nan 0.000 0.458 318 V N 5.755 125.688 119.914 0.032 0.000 2.383 318 V HA 0.553 4.625 4.120 -0.080 0.000 0.275 318 V C 0.718 176.900 176.094 0.146 0.000 1.036 318 V CA -0.765 61.542 62.300 0.011 0.000 0.889 318 V CB 1.397 33.195 31.823 -0.041 0.000 0.985 318 V HN 0.828 nan 8.190 nan 0.000 0.459 319 A N 3.134 125.989 122.820 0.059 0.000 2.309 319 A HA 0.538 4.810 4.320 -0.080 0.000 0.290 319 A C 0.374 177.970 177.584 0.021 0.000 1.206 319 A CA -0.178 51.865 52.037 0.011 0.000 0.850 319 A CB 0.607 19.524 19.000 -0.138 0.000 1.118 319 A HN 0.901 nan 8.150 nan 0.000 0.523 320 D N 1.391 121.810 120.400 0.032 0.000 3.061 320 D HA 0.026 4.618 4.640 -0.080 0.000 0.243 320 D C 1.537 177.825 176.300 -0.019 0.000 1.572 320 D CA 0.279 54.285 54.000 0.010 0.000 1.269 320 D CB 0.205 41.014 40.800 0.016 0.000 1.023 320 D HN 0.317 nan 8.370 nan 0.000 0.280 321 R N 0.382 120.873 120.500 -0.015 0.000 2.189 321 R HA 0.021 4.313 4.340 -0.080 0.000 0.218 321 R C 2.196 178.446 176.300 -0.083 0.000 1.074 321 R CA 0.209 56.291 56.100 -0.030 0.000 0.991 321 R CB -0.775 29.509 30.300 -0.026 0.000 0.883 321 R HN 0.304 nan 8.270 nan 0.000 0.457 322 L N 1.116 122.212 121.223 -0.212 0.000 2.046 322 L HA -0.149 4.143 4.340 -0.080 0.000 0.208 322 L C 1.953 178.633 176.870 -0.318 0.000 1.077 322 L CA 2.201 56.743 54.840 -0.498 0.000 0.747 322 L CB -0.399 41.007 42.059 -1.089 0.000 0.896 322 L HN 0.257 nan 8.230 nan 0.000 0.432 323 T N -4.352 110.097 114.554 -0.175 0.000 2.990 323 T HA 0.113 4.414 4.350 -0.080 0.000 0.249 323 T C 0.991 175.672 174.700 -0.030 0.000 1.039 323 T CA 0.410 62.471 62.100 -0.064 0.000 1.036 323 T CB -0.521 68.347 68.868 0.000 0.000 0.994 323 T HN 0.561 nan 8.240 nan 0.000 0.489 324 V N 0.707 120.609 119.914 -0.021 0.000 4.931 324 V HA -0.274 3.798 4.120 -0.080 0.000 0.254 324 V C 0.461 176.552 176.094 -0.005 0.000 0.620 324 V CA 0.862 63.163 62.300 0.000 0.000 0.715 324 V CB -3.551 28.292 31.823 0.034 0.000 0.589 324 V HN 0.755 nan 8.190 nan 0.000 0.982 325 T N -1.437 113.111 114.554 -0.010 0.000 4.040 325 T HA -0.271 4.031 4.350 -0.080 0.000 0.341 325 T C 0.252 174.933 174.700 -0.031 0.000 0.758 325 T CA 1.573 63.662 62.100 -0.019 0.000 1.893 325 T CB -1.571 67.291 68.868 -0.010 0.000 1.886 325 T HN 1.311 nan 8.240 nan 0.000 0.833 326 N N 0.800 119.478 118.700 -0.036 0.000 2.476 326 N HA 0.309 5.000 4.740 -0.080 0.000 0.257 326 N C -1.797 173.671 175.510 -0.069 0.000 0.970 326 N CA -2.339 50.685 53.050 -0.043 0.000 0.938 326 N CB 2.037 40.506 38.487 -0.031 0.000 1.144 326 N HN -0.084 nan 8.380 nan 0.000 0.500 327 P HA -0.195 nan 4.420 nan 0.000 0.217 327 P C 1.236 178.468 177.300 -0.114 0.000 1.151 327 P CA 2.115 65.150 63.100 -0.109 0.000 0.849 327 P CB 0.347 31.992 31.700 -0.092 0.000 0.787 328 K N 0.414 120.760 120.400 -0.090 0.000 2.057 328 K HA -0.149 4.123 4.320 -0.080 0.000 0.207 328 K C 2.161 178.700 176.600 -0.102 0.000 1.049 328 K CA 1.520 57.750 56.287 -0.095 0.000 0.931 328 K CB -1.308 31.145 32.500 -0.077 0.000 0.714 328 K HN 0.181 nan 8.250 nan 0.000 0.440 329 R N -0.537 119.919 120.500 -0.072 0.000 2.093 329 R HA 0.176 4.468 4.340 -0.080 0.000 0.224 329 R C 2.441 178.739 176.300 -0.004 0.000 1.101 329 R CA 1.224 57.318 56.100 -0.010 0.000 0.979 329 R CB -0.414 29.889 30.300 0.005 0.000 0.877 329 R HN 0.459 nan 8.270 nan 0.000 0.441 330 I N 0.955 121.469 120.570 -0.093 0.000 2.226 330 I HA -0.256 3.866 4.170 -0.080 0.000 0.245 330 I C 2.650 178.594 176.117 -0.287 0.000 1.100 330 I CA 1.230 62.402 61.300 -0.213 0.000 1.374 330 I CB -0.428 37.398 38.000 -0.289 0.000 1.057 330 I HN 0.127 nan 8.210 nan 0.000 0.413 331 A N 0.431 123.113 122.820 -0.230 0.000 1.908 331 A HA -0.240 4.032 4.320 -0.080 0.000 0.218 331 A C 2.394 179.847 177.584 -0.218 0.000 1.181 331 A CA 2.647 54.551 52.037 -0.223 0.000 0.627 331 A CB -1.161 17.732 19.000 -0.178 0.000 0.818 331 A HN 0.408 nan 8.150 nan 0.000 0.445 332 T N 0.163 114.577 114.554 -0.233 0.000 2.737 332 T HA 0.030 4.332 4.350 -0.080 0.000 0.265 332 T C 2.245 176.761 174.700 -0.306 0.000 1.038 332 T CA 1.530 63.399 62.100 -0.386 0.000 1.144 332 T CB -0.476 68.005 68.868 -0.643 0.000 0.866 332 T HN 0.611 nan 8.240 nan 0.000 0.434 333 A N 1.109 123.918 122.820 -0.019 0.000 1.902 333 A HA -0.030 4.242 4.320 -0.080 0.000 0.217 333 A C 2.283 179.986 177.584 0.199 0.000 1.181 333 A CA 1.224 53.433 52.037 0.286 0.000 0.623 333 A CB -0.805 18.457 19.000 0.438 0.000 0.818 333 A HN 0.517 nan 8.150 nan 0.000 0.443 334 I N -0.321 120.232 120.570 -0.028 0.000 2.179 334 I HA -0.225 3.897 4.170 -0.080 0.000 0.242 334 I C 3.097 179.208 176.117 -0.010 0.000 1.088 334 I CA 1.648 62.915 61.300 -0.055 0.000 1.357 334 I CB -0.628 37.180 38.000 -0.320 0.000 1.051 334 I HN 0.529 nan 8.210 nan 0.000 0.409 335 E N 1.495 121.647 120.200 -0.079 0.000 2.077 335 E HA -0.245 4.057 4.350 -0.080 0.000 0.193 335 E C 2.062 178.642 176.600 -0.034 0.000 0.989 335 E CA 1.530 57.886 56.400 -0.072 0.000 0.800 335 E CB -0.680 28.944 29.700 -0.126 0.000 0.746 335 E HN 0.515 nan 8.360 nan 0.000 0.452 336 K N -0.394 119.982 120.400 -0.040 0.000 2.487 336 K HA 0.055 4.327 4.320 -0.080 0.000 0.192 336 K C -0.018 176.640 176.600 0.097 0.000 1.027 336 K CA 0.463 56.761 56.287 0.018 0.000 1.054 336 K CB 0.171 32.673 32.500 0.003 0.000 0.824 336 K HN 0.277 nan 8.250 nan 0.000 0.510 337 K N -0.420 120.028 120.400 0.081 0.000 3.257 337 K HA -0.238 4.033 4.320 -0.080 0.000 0.270 337 K C 0.582 177.135 176.600 -0.079 0.000 0.984 337 K CA 0.202 56.497 56.287 0.014 0.000 0.739 337 K CB -1.422 31.152 32.500 0.123 0.000 1.351 337 K HN 0.324 nan 8.250 nan 0.000 0.463 338 A N -0.049 122.780 122.820 0.015 0.000 1.975 338 A HA 0.458 4.730 4.320 -0.080 0.000 0.215 338 A C 0.862 178.466 177.584 0.032 0.000 1.170 338 A CA 1.356 53.491 52.037 0.163 0.000 0.656 338 A CB 0.287 19.436 19.000 0.248 0.000 0.821 338 A HN 0.706 nan 8.150 nan 0.000 0.449 339 A N -0.788 121.751 122.820 -0.469 0.000 2.581 339 A HA 0.553 4.825 4.320 -0.080 0.000 0.290 339 A C -1.153 175.648 177.584 -1.305 0.000 1.119 339 A CA 0.234 51.899 52.037 -0.620 0.000 0.670 339 A CB 0.427 19.207 19.000 -0.367 0.000 1.280 339 A HN 0.251 nan 8.150 nan 0.000 0.425 340 D N -1.141 118.660 120.400 -0.999 0.000 2.582 340 D HA 0.540 5.131 4.640 -0.080 0.000 0.246 340 D C -0.149 175.650 176.300 -0.835 0.000 1.334 340 D CA 0.732 54.075 54.000 -1.095 0.000 0.805 340 D CB 0.580 41.345 40.800 -0.059 0.000 1.087 340 D HN 1.245 nan 8.370 nan 0.000 0.499 341 A N 0.198 122.489 122.820 -0.880 0.000 2.547 341 A HA 0.590 4.862 4.320 -0.080 0.000 0.297 341 A C -1.899 175.624 177.584 -0.101 0.000 1.056 341 A CA -0.932 50.953 52.037 -0.253 0.000 0.688 341 A CB 1.444 20.415 19.000 -0.049 0.000 1.282 341 A HN 0.182 nan 8.150 nan 0.000 0.400 342 L N 1.866 123.198 121.223 0.182 0.000 2.295 342 L HA 0.752 5.044 4.340 -0.080 0.000 0.285 342 L C -0.886 176.014 176.870 0.050 0.000 1.035 342 L CA -0.579 54.374 54.840 0.188 0.000 0.806 342 L CB 1.258 43.427 42.059 0.183 0.000 1.214 342 L HN 0.678 nan 8.230 nan 0.000 0.426 343 L N 5.883 127.126 121.223 0.033 0.000 2.278 343 L HA 0.404 4.696 4.340 -0.080 0.000 0.287 343 L C -0.744 176.136 176.870 0.017 0.000 1.072 343 L CA 0.202 55.048 54.840 0.010 0.000 0.819 343 L CB 0.774 42.836 42.059 0.006 0.000 1.176 343 L HN 0.725 nan 8.230 nan 0.000 0.435 344 L N 6.255 127.487 121.223 0.016 0.000 2.255 344 L HA 0.417 4.709 4.340 -0.080 0.000 0.289 344 L C -0.628 176.266 176.870 0.038 0.000 1.046 344 L CA -0.295 54.555 54.840 0.017 0.000 0.816 344 L CB 0.055 42.118 42.059 0.007 0.000 1.197 344 L HN 0.623 nan 8.230 nan 0.000 0.427 345 K N 4.484 124.902 120.400 0.030 0.000 2.521 345 K HA 0.167 4.439 4.320 -0.080 0.000 0.248 345 K C 1.027 177.639 176.600 0.020 0.000 0.978 345 K CA -0.417 55.890 56.287 0.034 0.000 0.947 345 K CB 1.799 34.311 32.500 0.020 0.000 1.165 345 K HN 0.581 nan 8.250 nan 0.000 0.445 346 V N 0.212 120.144 119.914 0.030 0.000 2.370 346 V HA -0.343 3.729 4.120 -0.080 0.000 0.252 346 V C 1.764 177.845 176.094 -0.022 0.000 1.068 346 V CA 2.141 64.443 62.300 0.004 0.000 1.061 346 V CB -0.569 31.250 31.823 -0.008 0.000 0.656 346 V HN 0.875 nan 8.190 nan 0.000 0.455 347 N N 0.348 119.034 118.700 -0.023 0.000 2.515 347 N HA -0.156 4.535 4.740 -0.080 0.000 0.185 347 N C 1.736 177.230 175.510 -0.026 0.000 1.109 347 N CA 1.400 54.429 53.050 -0.035 0.000 0.903 347 N CB -0.326 38.136 38.487 -0.042 0.000 0.969 347 N HN 0.721 nan 8.380 nan 0.000 0.450 348 Q N -0.443 119.347 119.800 -0.016 0.000 2.230 348 Q HA 0.020 4.312 4.340 -0.080 0.000 0.202 348 Q C 1.235 177.229 176.000 -0.010 0.000 0.963 348 Q CA 0.881 56.677 55.803 -0.011 0.000 0.866 348 Q CB 0.165 28.900 28.738 -0.005 0.000 0.931 348 Q HN 0.345 nan 8.270 nan 0.000 0.452 349 I N -2.084 118.478 120.570 -0.014 0.000 3.445 349 I HA 0.178 4.299 4.170 -0.080 0.000 0.288 349 I C 1.191 177.296 176.117 -0.020 0.000 1.198 349 I CA 1.325 62.616 61.300 -0.015 0.000 1.417 349 I CB 0.862 38.852 38.000 -0.017 0.000 1.205 349 I HN 0.209 nan 8.210 nan 0.000 0.448 350 G N 0.267 109.050 108.800 -0.028 0.000 2.213 350 G HA2 -0.202 3.710 3.960 -0.080 0.000 0.226 350 G HA3 -0.202 3.710 3.960 -0.080 0.000 0.226 350 G C 0.536 175.414 174.900 -0.038 0.000 0.992 350 G CA 0.362 45.440 45.100 -0.036 0.000 0.632 350 G HN 0.724 nan 8.290 nan 0.000 0.511 351 T N -2.252 112.285 114.554 -0.028 0.000 2.906 351 T HA 0.666 4.968 4.350 -0.080 0.000 0.295 351 T C 1.004 175.693 174.700 -0.018 0.000 1.061 351 T CA 0.032 62.119 62.100 -0.023 0.000 1.000 351 T CB 2.137 71.006 68.868 0.003 0.000 1.103 351 T HN 0.876 nan 8.240 nan 0.000 0.486 352 L N 2.066 123.279 121.223 -0.018 0.000 2.046 352 L HA 0.028 4.320 4.340 -0.080 0.000 0.208 352 L C 2.584 179.477 176.870 0.038 0.000 1.077 352 L CA 2.056 56.908 54.840 0.020 0.000 0.747 352 L CB -1.188 40.898 42.059 0.046 0.000 0.896 352 L HN 0.860 nan 8.230 nan 0.000 0.432 353 S N -0.372 115.347 115.700 0.033 0.000 2.359 353 S HA -0.224 4.197 4.470 -0.080 0.000 0.224 353 S C 1.773 176.379 174.600 0.010 0.000 1.035 353 S CA 1.695 59.911 58.200 0.026 0.000 1.018 353 S CB -0.377 62.841 63.200 0.030 0.000 0.876 353 S HN 0.570 nan 8.310 nan 0.000 0.448 354 E N 0.889 121.090 120.200 0.003 0.000 2.153 354 E HA -0.063 4.239 4.350 -0.080 0.000 0.194 354 E C 2.250 178.840 176.600 -0.017 0.000 0.988 354 E CA 1.111 57.504 56.400 -0.012 0.000 0.811 354 E CB -0.121 29.570 29.700 -0.015 0.000 0.746 354 E HN 0.315 nan 8.360 nan 0.000 0.466 355 S N 0.732 116.430 115.700 -0.004 0.000 2.368 355 S HA -0.096 4.326 4.470 -0.080 0.000 0.224 355 S C 2.015 176.612 174.600 -0.004 0.000 1.029 355 S CA 0.722 58.922 58.200 -0.000 0.000 0.988 355 S CB -0.106 63.111 63.200 0.027 0.000 0.838 355 S HN 0.201 nan 8.310 nan 0.000 0.462 356 I N 1.255 121.834 120.570 0.014 0.000 2.226 356 I HA -0.197 3.925 4.170 -0.080 0.000 0.245 356 I C 2.477 178.586 176.117 -0.014 0.000 1.100 356 I CA 1.142 62.451 61.300 0.015 0.000 1.374 356 I CB -0.245 37.774 38.000 0.030 0.000 1.057 356 I HN 0.191 nan 8.210 nan 0.000 0.413 357 K N 1.721 122.108 120.400 -0.022 0.000 2.032 357 K HA -0.159 4.113 4.320 -0.080 0.000 0.209 357 K C 2.085 178.638 176.600 -0.080 0.000 1.048 357 K CA 1.821 58.083 56.287 -0.042 0.000 0.927 357 K CB -0.434 32.043 32.500 -0.038 0.000 0.712 357 K HN 0.261 nan 8.250 nan 0.000 0.441 358 A N 0.553 123.322 122.820 -0.086 0.000 1.908 358 A HA -0.129 4.143 4.320 -0.080 0.000 0.218 358 A C 2.395 179.866 177.584 -0.188 0.000 1.181 358 A CA 2.281 54.243 52.037 -0.125 0.000 0.627 358 A CB -1.179 17.766 19.000 -0.091 0.000 0.818 358 A HN 0.472 nan 8.150 nan 0.000 0.445 359 A N -0.973 121.732 122.820 -0.192 0.000 1.877 359 A HA -0.202 4.070 4.320 -0.080 0.000 0.216 359 A C 2.136 179.472 177.584 -0.412 0.000 1.186 359 A CA 1.684 53.493 52.037 -0.380 0.000 0.620 359 A CB -0.575 18.266 19.000 -0.265 0.000 0.822 359 A HN 0.646 nan 8.150 nan 0.000 0.443 360 Q N -0.542 119.183 119.800 -0.124 0.000 2.084 360 Q HA -0.177 4.115 4.340 -0.080 0.000 0.202 360 Q C 1.493 177.467 176.000 -0.042 0.000 0.978 360 Q CA 1.484 57.298 55.803 0.018 0.000 0.844 360 Q CB -0.178 28.577 28.738 0.029 0.000 0.898 360 Q HN 0.588 nan 8.270 nan 0.000 0.426 361 D N -0.228 120.094 120.400 -0.131 0.000 2.117 361 D HA -0.093 4.499 4.640 -0.080 0.000 0.197 361 D C 1.993 178.131 176.300 -0.270 0.000 0.987 361 D CA 1.062 54.953 54.000 -0.182 0.000 0.829 361 D CB -0.148 40.526 40.800 -0.209 0.000 0.961 361 D HN 0.040 nan 8.370 nan 0.000 0.460 362 S N 0.330 115.827 115.700 -0.337 0.000 2.348 362 S HA -0.133 4.289 4.470 -0.080 0.000 0.221 362 S C 1.808 176.359 174.600 -0.082 0.000 1.033 362 S CA 0.696 58.675 58.200 -0.369 0.000 1.010 362 S CB -0.415 62.620 63.200 -0.275 0.000 0.891 362 S HN 0.156 nan 8.310 nan 0.000 0.442 363 F N 1.966 121.916 119.950 -0.001 0.000 2.161 363 F HA -0.056 4.424 4.527 -0.079 0.000 0.300 363 F C 2.596 178.398 175.800 0.004 0.000 1.089 363 F CA 0.272 58.291 58.000 0.030 0.000 1.282 363 F CB -1.286 37.720 39.000 0.011 0.000 1.010 363 F HN 0.196 nan 8.300 nan 0.000 0.485 364 A N -0.426 122.477 122.820 0.139 0.000 2.015 364 A HA 0.115 4.387 4.320 -0.080 0.000 0.219 364 A C 2.184 179.780 177.584 0.020 0.000 1.163 364 A CA 1.373 53.440 52.037 0.050 0.000 0.646 364 A CB -0.992 18.006 19.000 -0.004 0.000 0.806 364 A HN 0.240 nan 8.150 nan 0.000 0.448 365 A N -1.758 121.049 122.820 -0.021 0.000 2.337 365 A HA 0.448 4.720 4.320 -0.080 0.000 0.227 365 A C 1.618 179.317 177.584 0.192 0.000 1.259 365 A CA 0.979 53.007 52.037 -0.016 0.000 0.870 365 A CB -0.927 17.914 19.000 -0.264 0.000 0.927 365 A HN 1.792 nan 8.150 nan 0.000 0.497 366 G N -2.194 106.752 108.800 0.244 0.000 2.148 366 G HA2 -0.266 3.646 3.960 -0.080 0.000 0.254 366 G HA3 -0.266 3.646 3.960 -0.080 0.000 0.254 366 G C -0.087 175.136 174.900 0.539 0.000 0.981 366 G CA 0.249 45.562 45.100 0.354 0.000 0.670 366 G HN 0.377 nan 8.290 nan 0.000 0.528 367 W N 0.452 121.846 121.300 0.158 0.000 2.161 367 W HA 0.618 5.228 4.660 -0.084 0.000 0.344 367 W C 1.066 177.594 176.519 0.015 0.000 1.262 367 W CA 0.212 57.602 57.345 0.076 0.000 1.270 367 W CB 0.416 29.875 29.460 -0.000 0.000 1.126 367 W HN 0.423 nan 8.180 nan 0.000 0.598 368 G N -0.053 108.733 108.800 -0.024 0.000 2.522 368 G HA2 0.579 4.491 3.960 -0.080 0.000 0.304 368 G HA3 0.579 4.491 3.960 -0.080 0.000 0.304 368 G C -1.671 173.272 174.900 0.071 0.000 1.210 368 G CA -0.669 44.395 45.100 -0.060 0.000 0.960 368 G HN 0.269 nan 8.290 nan 0.000 0.497 369 V N 0.882 120.858 119.914 0.103 0.000 2.569 369 V HA 0.405 4.477 4.120 -0.080 0.000 0.301 369 V C -0.277 175.853 176.094 0.059 0.000 1.044 369 V CA -0.499 61.799 62.300 -0.003 0.000 0.874 369 V CB 1.740 33.431 31.823 -0.220 0.000 1.002 369 V HN 0.794 nan 8.190 nan 0.000 0.424 370 M N 5.511 125.118 119.600 0.011 0.000 2.047 370 M HA 0.500 4.932 4.480 -0.080 0.000 0.342 370 M C -0.858 175.447 176.300 0.007 0.000 1.058 370 M CA -0.471 54.821 55.300 -0.013 0.000 0.991 370 M CB 1.158 33.680 32.600 -0.130 0.000 1.474 370 M HN 0.505 nan 8.290 nan 0.000 0.419 371 V N 3.600 123.538 119.914 0.041 0.000 2.655 371 V HA 0.137 4.209 4.120 -0.080 0.000 0.300 371 V C 0.290 176.418 176.094 0.057 0.000 1.044 371 V CA 0.204 62.537 62.300 0.055 0.000 1.095 371 V CB 1.242 33.108 31.823 0.072 0.000 0.952 371 V HN 0.886 nan 8.190 nan 0.000 0.485 372 S N 2.455 118.206 115.700 0.084 0.000 2.536 372 S HA 0.503 4.925 4.470 -0.080 0.000 0.287 372 S C -0.366 174.357 174.600 0.206 0.000 1.101 372 S CA -0.856 57.426 58.200 0.138 0.000 0.950 372 S CB 0.832 64.112 63.200 0.133 0.000 1.056 372 S HN 0.999 nan 8.310 nan 0.000 0.481 373 H N 2.265 121.361 119.070 0.043 0.000 2.654 373 H HA 0.573 5.082 4.556 -0.078 0.000 0.376 373 H C -0.007 175.337 175.328 0.027 0.000 1.503 373 H CA -0.864 55.208 56.048 0.041 0.000 1.464 373 H CB 0.423 30.211 29.762 0.042 0.000 1.565 373 H HN 0.283 nan 8.280 nan 0.000 0.614 374 R N -0.019 120.419 120.500 -0.102 0.000 2.758 374 R HA 0.108 4.400 4.340 -0.080 0.000 0.265 374 R C 1.220 177.286 176.300 -0.390 0.000 1.016 374 R CA -0.240 55.718 56.100 -0.236 0.000 1.040 374 R CB 1.405 31.645 30.300 -0.100 0.000 1.152 374 R HN 0.934 nan 8.270 nan 0.000 0.503 375 S N -0.500 115.019 115.700 -0.301 0.000 2.419 375 S HA -0.047 4.375 4.470 -0.080 0.000 0.233 375 S C 1.061 175.598 174.600 -0.106 0.000 1.016 375 S CA 0.682 58.751 58.200 -0.220 0.000 0.974 375 S CB -0.077 63.050 63.200 -0.122 0.000 0.786 375 S HN 0.687 nan 8.310 nan 0.000 0.492 376 G N 1.658 110.410 108.800 -0.081 0.000 2.504 376 G HA2 0.530 4.442 3.960 -0.080 0.000 0.326 376 G HA3 0.530 4.442 3.960 -0.080 0.000 0.326 376 G C -0.404 174.479 174.900 -0.028 0.000 1.073 376 G CA -0.435 44.643 45.100 -0.036 0.000 1.030 376 G HN 0.125 nan 8.290 nan 0.000 0.448 377 E N 0.406 120.608 120.200 0.003 0.000 2.390 377 E HA 0.702 5.004 4.350 -0.080 0.000 0.249 377 E C 0.433 177.057 176.600 0.040 0.000 0.981 377 E CA -0.379 56.040 56.400 0.032 0.000 0.860 377 E CB 2.103 31.849 29.700 0.077 0.000 1.278 377 E HN 0.574 nan 8.360 nan 0.000 0.416 378 T N -2.949 111.636 114.554 0.051 0.000 2.696 378 T HA 0.204 4.506 4.350 -0.080 0.000 0.291 378 T C 0.738 175.476 174.700 0.062 0.000 1.095 378 T CA -0.651 61.480 62.100 0.051 0.000 1.026 378 T CB 0.953 69.843 68.868 0.036 0.000 1.390 378 T HN 0.396 nan 8.240 nan 0.000 0.513 379 E N 0.438 120.674 120.200 0.060 0.000 2.472 379 E HA -0.094 4.208 4.350 -0.080 0.000 0.200 379 E C 0.252 176.893 176.600 0.070 0.000 1.046 379 E CA 0.220 56.657 56.400 0.061 0.000 0.871 379 E CB -0.407 29.326 29.700 0.055 0.000 0.806 379 E HN 0.738 nan 8.360 nan 0.000 0.533 380 D N 2.057 122.502 120.400 0.076 0.000 2.443 380 D HA -0.052 4.540 4.640 -0.080 0.000 0.239 380 D C 0.359 176.729 176.300 0.117 0.000 1.136 380 D CA 0.997 55.057 54.000 0.100 0.000 0.879 380 D CB 1.045 41.902 40.800 0.095 0.000 1.195 380 D HN 0.140 nan 8.370 nan 0.000 0.443 381 T N 1.060 115.694 114.554 0.133 0.000 3.182 381 T HA 0.037 4.339 4.350 -0.080 0.000 0.277 381 T C 1.573 176.347 174.700 0.125 0.000 1.013 381 T CA -0.580 61.585 62.100 0.108 0.000 0.900 381 T CB -0.452 68.456 68.868 0.067 0.000 1.098 381 T HN 0.370 nan 8.240 nan 0.000 0.543 382 F N 3.391 123.372 119.950 0.051 0.000 2.087 382 F HA -0.124 4.366 4.527 -0.063 0.000 0.299 382 F C 1.898 177.729 175.800 0.053 0.000 1.100 382 F CA 2.091 60.124 58.000 0.054 0.000 1.226 382 F CB -0.274 38.756 39.000 0.050 0.000 0.983 382 F HN 0.359 nan 8.300 nan 0.000 0.479 383 I N -1.327 119.366 120.570 0.204 0.000 2.567 383 I HA -0.107 4.014 4.170 -0.080 0.000 0.257 383 I C 2.234 178.347 176.117 -0.007 0.000 1.184 383 I CA 1.290 62.660 61.300 0.117 0.000 1.451 383 I CB -1.202 36.894 38.000 0.159 0.000 1.089 383 I HN 0.134 nan 8.210 nan 0.000 0.441 384 A N 1.869 124.667 122.820 -0.035 0.000 1.873 384 A HA -0.215 4.057 4.320 -0.080 0.000 0.215 384 A C 1.802 179.310 177.584 -0.126 0.000 1.186 384 A CA 2.256 54.243 52.037 -0.084 0.000 0.616 384 A CB -0.899 18.054 19.000 -0.079 0.000 0.823 384 A HN 0.513 nan 8.150 nan 0.000 0.442 385 D N -0.757 119.548 120.400 -0.159 0.000 2.144 385 D HA -0.086 4.506 4.640 -0.080 0.000 0.200 385 D C 1.771 177.973 176.300 -0.164 0.000 0.978 385 D CA 0.983 54.898 54.000 -0.142 0.000 0.833 385 D CB -0.109 40.580 40.800 -0.185 0.000 0.961 385 D HN 0.332 nan 8.370 nan 0.000 0.470 386 L N 0.266 121.326 121.223 -0.272 0.000 2.056 386 L HA -0.077 4.215 4.340 -0.080 0.000 0.207 386 L C 2.106 178.973 176.870 -0.005 0.000 1.078 386 L CA 1.244 55.999 54.840 -0.141 0.000 0.749 386 L CB -0.522 41.514 42.059 -0.038 0.000 0.901 386 L HN 0.007 nan 8.230 nan 0.000 0.433 387 V N -1.265 118.647 119.914 -0.003 0.000 2.343 387 V HA -0.222 3.849 4.120 -0.080 0.000 0.247 387 V C 2.386 178.505 176.094 0.042 0.000 1.051 387 V CA 1.875 64.198 62.300 0.038 0.000 1.036 387 V CB 0.016 31.858 31.823 0.031 0.000 0.654 387 V HN 0.333 nan 8.190 nan 0.000 0.451 388 V N 0.850 120.762 119.914 -0.004 0.000 2.261 388 V HA -0.125 3.947 4.120 -0.080 0.000 0.246 388 V C 2.765 178.947 176.094 0.147 0.000 1.047 388 V CA 2.098 64.410 62.300 0.021 0.000 1.015 388 V CB -1.672 30.064 31.823 -0.145 0.000 0.642 388 V HN 0.615 nan 8.190 nan 0.000 0.446 389 G N 0.124 109.011 108.800 0.145 0.000 2.513 389 G HA2 -0.256 3.656 3.960 -0.080 0.000 0.219 389 G HA3 -0.256 3.656 3.960 -0.080 0.000 0.219 389 G C 1.495 176.472 174.900 0.127 0.000 1.160 389 G CA 1.192 46.388 45.100 0.161 0.000 0.767 389 G HN 0.507 nan 8.290 nan 0.000 0.571 390 L N -1.048 120.250 121.223 0.125 0.000 2.554 390 L HA 0.250 4.542 4.340 -0.080 0.000 0.226 390 L C 1.711 178.679 176.870 0.163 0.000 1.137 390 L CA 0.230 55.177 54.840 0.179 0.000 0.863 390 L CB 0.039 42.233 42.059 0.226 0.000 0.985 390 L HN 0.262 nan 8.230 nan 0.000 0.451 391 R N 0.436 120.999 120.500 0.105 0.000 3.641 391 R HA -0.225 4.067 4.340 -0.080 0.000 0.286 391 R C 1.458 177.780 176.300 0.036 0.000 1.153 391 R CA 0.697 56.820 56.100 0.038 0.000 0.775 391 R CB -1.547 28.719 30.300 -0.057 0.000 1.215 391 R HN 0.520 nan 8.270 nan 0.000 0.474 392 T N -4.167 110.480 114.554 0.156 0.000 2.904 392 T HA 0.084 4.386 4.350 -0.080 0.000 0.267 392 T C 1.576 176.370 174.700 0.158 0.000 1.059 392 T CA 1.528 63.778 62.100 0.251 0.000 1.137 392 T CB 0.196 69.252 68.868 0.314 0.000 0.879 392 T HN 0.952 nan 8.240 nan 0.000 0.467 393 G N 1.288 110.159 108.800 0.119 0.000 2.176 393 G HA2 -0.209 3.703 3.960 -0.080 0.000 0.253 393 G HA3 -0.209 3.703 3.960 -0.080 0.000 0.253 393 G C -0.132 174.885 174.900 0.195 0.000 0.979 393 G CA 0.290 45.459 45.100 0.115 0.000 0.641 393 G HN 1.084 nan 8.290 nan 0.000 0.530 394 Q N -1.142 118.782 119.800 0.206 0.000 2.352 394 Q HA 0.774 5.066 4.340 -0.080 0.000 0.270 394 Q C -1.112 174.982 176.000 0.157 0.000 1.006 394 Q CA -1.089 54.861 55.803 0.245 0.000 0.880 394 Q CB 2.282 31.192 28.738 0.286 0.000 1.392 394 Q HN 0.692 nan 8.270 nan 0.000 0.401 395 I N 1.604 122.286 120.570 0.186 0.000 2.686 395 I HA 0.532 4.654 4.170 -0.080 0.000 0.295 395 I C -1.796 174.386 176.117 0.108 0.000 1.114 395 I CA -0.845 60.520 61.300 0.109 0.000 1.038 395 I CB 2.282 40.338 38.000 0.093 0.000 1.238 395 I HN 0.785 nan 8.210 nan 0.000 0.420 396 K N 4.005 124.409 120.400 0.006 0.000 2.358 396 K HA 0.492 4.763 4.320 -0.080 0.000 0.260 396 K C -0.762 175.632 176.600 -0.343 0.000 0.956 396 K CA -0.549 55.695 56.287 -0.071 0.000 0.834 396 K CB 1.923 34.406 32.500 -0.028 0.000 1.102 396 K HN 0.503 nan 8.250 nan 0.000 0.431 397 T N 1.792 116.052 114.554 -0.490 0.000 3.475 397 T HA 0.367 4.669 4.350 -0.080 0.000 0.310 397 T C 0.016 174.394 174.700 -0.537 0.000 0.963 397 T CA 0.374 62.071 62.100 -0.672 0.000 0.985 397 T CB -0.280 68.489 68.868 -0.165 0.000 1.198 397 T HN 1.170 nan 8.240 nan 0.000 0.508 398 G N 1.116 109.614 108.800 -0.504 0.000 2.525 398 G HA2 0.374 4.286 3.960 -0.080 0.000 0.685 398 G HA3 0.374 4.286 3.960 -0.080 0.000 0.685 398 G C -0.071 174.784 174.900 -0.075 0.000 1.290 398 G CA -0.400 44.650 45.100 -0.083 0.000 0.915 398 G HN 0.846 nan 8.290 nan 0.000 0.548 399 A N 0.435 123.219 122.820 -0.061 0.000 2.429 399 A HA 0.643 4.915 4.320 -0.080 0.000 0.242 399 A C -0.995 176.404 177.584 -0.307 0.000 1.088 399 A CA 0.063 51.976 52.037 -0.207 0.000 0.784 399 A CB 0.053 18.917 19.000 -0.226 0.000 1.038 399 A HN 0.848 nan 8.150 nan 0.000 0.501 400 P HA 0.367 nan 4.420 nan 0.000 0.220 400 P C -0.633 176.388 177.300 -0.464 0.000 1.778 400 P CA 0.720 63.572 63.100 -0.413 0.000 0.912 400 P CB -0.350 31.113 31.700 -0.396 0.000 1.861 401 A N 0.767 123.371 122.820 -0.360 0.000 2.574 401 A HA 0.751 5.023 4.320 -0.080 0.000 0.297 401 A C -0.755 176.794 177.584 -0.057 0.000 1.062 401 A CA -0.764 51.171 52.037 -0.171 0.000 0.686 401 A CB 1.284 20.208 19.000 -0.127 0.000 1.285 401 A HN 0.151 nan 8.150 nan 0.000 0.403 402 R N 0.678 121.180 120.500 0.003 0.000 1.272 402 R HA -0.104 4.188 4.340 -0.080 0.000 0.419 402 R C 0.356 176.671 176.300 0.025 0.000 1.318 402 R CA 0.546 56.662 56.100 0.027 0.000 1.012 402 R CB -1.439 28.884 30.300 0.039 0.000 3.123 402 R HN 0.802 nan 8.270 nan 0.000 0.502 403 S N 1.659 117.379 115.700 0.033 0.000 2.515 403 S HA -0.120 4.302 4.470 -0.080 0.000 0.231 403 S C 1.650 176.276 174.600 0.043 0.000 0.987 403 S CA 1.067 59.288 58.200 0.034 0.000 0.936 403 S CB -0.025 63.196 63.200 0.035 0.000 0.766 403 S HN 0.707 nan 8.310 nan 0.000 0.528 404 E N 1.571 121.802 120.200 0.052 0.000 2.338 404 E HA -0.127 4.175 4.350 -0.080 0.000 0.197 404 E C 1.385 178.031 176.600 0.076 0.000 1.007 404 E CA 0.641 57.081 56.400 0.065 0.000 0.849 404 E CB -0.024 29.718 29.700 0.070 0.000 0.774 404 E HN 0.343 nan 8.360 nan 0.000 0.506 405 R N 0.547 121.083 120.500 0.060 0.000 2.087 405 R HA 0.222 4.514 4.340 -0.080 0.000 0.213 405 R C 2.748 179.062 176.300 0.024 0.000 1.137 405 R CA 0.408 56.535 56.100 0.045 0.000 1.022 405 R CB -1.002 29.309 30.300 0.019 0.000 0.920 405 R HN 0.183 nan 8.270 nan 0.000 0.451 406 L N 1.433 122.664 121.223 0.014 0.000 2.127 406 L HA -0.112 4.179 4.340 -0.080 0.000 0.211 406 L C 2.619 179.511 176.870 0.036 0.000 1.089 406 L CA 1.510 56.360 54.840 0.018 0.000 0.757 406 L CB -0.740 41.325 42.059 0.010 0.000 0.899 406 L HN 0.155 nan 8.230 nan 0.000 0.434 407 A N -0.061 122.783 122.820 0.040 0.000 1.940 407 A HA -0.252 4.019 4.320 -0.080 0.000 0.219 407 A C 2.319 179.929 177.584 0.043 0.000 1.176 407 A CA 1.985 54.049 52.037 0.044 0.000 0.631 407 A CB -0.326 18.705 19.000 0.051 0.000 0.814 407 A HN 0.257 nan 8.150 nan 0.000 0.446 408 K N -0.287 120.140 120.400 0.046 0.000 2.044 408 K HA 0.150 4.422 4.320 -0.080 0.000 0.204 408 K C 1.772 178.391 176.600 0.033 0.000 1.049 408 K CA 0.986 57.294 56.287 0.035 0.000 0.945 408 K CB -0.432 32.093 32.500 0.041 0.000 0.724 408 K HN 0.471 nan 8.250 nan 0.000 0.440 409 L N 0.982 122.249 121.223 0.073 0.000 2.083 409 L HA -0.184 4.108 4.340 -0.080 0.000 0.209 409 L C 1.716 178.685 176.870 0.165 0.000 1.083 409 L CA 0.933 55.874 54.840 0.170 0.000 0.752 409 L CB -0.477 41.671 42.059 0.149 0.000 0.899 409 L HN 0.217 nan 8.230 nan 0.000 0.433 410 N N -0.148 118.605 118.700 0.088 0.000 2.142 410 N HA -0.220 4.472 4.740 -0.080 0.000 0.186 410 N C 1.883 177.412 175.510 0.032 0.000 1.023 410 N CA 1.057 54.148 53.050 0.067 0.000 0.852 410 N CB -0.237 38.277 38.487 0.045 0.000 0.998 410 N HN 0.273 nan 8.380 nan 0.000 0.424 411 Q N 0.904 120.709 119.800 0.007 0.000 2.124 411 Q HA 0.040 4.332 4.340 -0.080 0.000 0.202 411 Q C 1.972 177.907 176.000 -0.108 0.000 0.977 411 Q CA 1.072 56.857 55.803 -0.030 0.000 0.850 411 Q CB -0.317 28.409 28.738 -0.019 0.000 0.901 411 Q HN 0.376 nan 8.270 nan 0.000 0.429 412 L N -0.447 120.668 121.223 -0.180 0.000 2.046 412 L HA -0.199 4.093 4.340 -0.080 0.000 0.208 412 L C 2.330 178.991 176.870 -0.347 0.000 1.077 412 L CA 1.033 55.602 54.840 -0.452 0.000 0.747 412 L CB -0.562 40.918 42.059 -0.965 0.000 0.896 412 L HN 0.294 nan 8.230 nan 0.000 0.432 413 L N -0.557 120.644 121.223 -0.037 0.000 2.013 413 L HA -0.276 4.016 4.340 -0.080 0.000 0.212 413 L C 2.883 179.747 176.870 -0.010 0.000 1.073 413 L CA 1.515 56.408 54.840 0.087 0.000 0.753 413 L CB -0.565 41.572 42.059 0.130 0.000 0.890 413 L HN 0.244 nan 8.230 nan 0.000 0.432 414 R N -0.101 120.379 120.500 -0.033 0.000 2.081 414 R HA -0.127 4.164 4.340 -0.080 0.000 0.235 414 R C 2.274 178.526 176.300 -0.079 0.000 1.131 414 R CA 1.378 57.458 56.100 -0.034 0.000 0.960 414 R CB -0.386 29.907 30.300 -0.013 0.000 0.856 414 R HN 0.345 nan 8.270 nan 0.000 0.436 415 I N 0.581 121.050 120.570 -0.170 0.000 2.252 415 I HA -0.252 3.870 4.170 -0.080 0.000 0.245 415 I C 2.632 178.567 176.117 -0.303 0.000 1.102 415 I CA 1.264 62.363 61.300 -0.334 0.000 1.385 415 I CB -0.292 37.367 38.000 -0.568 0.000 1.064 415 I HN 0.265 nan 8.210 nan 0.000 0.414 416 E N 1.321 121.389 120.200 -0.220 0.000 2.058 416 E HA -0.316 3.986 4.350 -0.080 0.000 0.194 416 E C 2.136 178.696 176.600 -0.066 0.000 0.997 416 E CA 1.671 57.998 56.400 -0.122 0.000 0.801 416 E CB -0.107 29.576 29.700 -0.029 0.000 0.746 416 E HN 0.467 nan 8.360 nan 0.000 0.450 417 E N 0.415 120.589 120.200 -0.044 0.000 2.058 417 E HA -0.294 4.008 4.350 -0.080 0.000 0.194 417 E C 2.098 178.686 176.600 -0.019 0.000 0.997 417 E CA 1.550 57.939 56.400 -0.018 0.000 0.801 417 E CB -0.102 29.594 29.700 -0.007 0.000 0.746 417 E HN 0.353 nan 8.360 nan 0.000 0.450 418 E N 0.197 120.379 120.200 -0.030 0.000 2.058 418 E HA -0.191 4.111 4.350 -0.080 0.000 0.194 418 E C 2.324 178.918 176.600 -0.009 0.000 0.997 418 E CA 1.121 57.520 56.400 -0.003 0.000 0.801 418 E CB -0.070 29.651 29.700 0.035 0.000 0.746 418 E HN 0.305 nan 8.360 nan 0.000 0.450 419 L N -0.242 120.943 121.223 -0.064 0.000 2.141 419 L HA -0.053 4.239 4.340 -0.080 0.000 0.209 419 L C 1.768 178.639 176.870 0.002 0.000 1.094 419 L CA 0.667 55.473 54.840 -0.057 0.000 0.763 419 L CB -0.780 41.188 42.059 -0.152 0.000 0.908 419 L HN 0.480 nan 8.230 nan 0.000 0.437 420 G N 0.426 109.227 108.800 0.000 0.000 2.629 420 G HA2 -0.420 3.492 3.960 -0.080 0.000 0.313 420 G HA3 -0.420 3.492 3.960 -0.080 0.000 0.313 420 G C 0.459 175.379 174.900 0.034 0.000 1.217 420 G CA 0.571 45.682 45.100 0.019 0.000 0.994 420 G HN 0.306 nan 8.290 nan 0.000 0.549 421 D N 1.162 121.587 120.400 0.041 0.000 2.363 421 D HA 0.047 4.639 4.640 -0.080 0.000 0.226 421 D C 1.822 178.162 176.300 0.067 0.000 1.020 421 D CA 0.597 54.626 54.000 0.049 0.000 0.892 421 D CB -0.145 40.680 40.800 0.042 0.000 0.900 421 D HN 0.283 nan 8.370 nan 0.000 0.531 422 N N 0.032 118.783 118.700 0.085 0.000 2.313 422 N HA 0.148 4.839 4.740 -0.080 0.000 0.207 422 N C -0.875 174.741 175.510 0.177 0.000 1.141 422 N CA -0.116 53.014 53.050 0.134 0.000 0.830 422 N CB 0.293 38.887 38.487 0.180 0.000 1.008 422 N HN -0.027 nan 8.380 nan 0.000 0.481 423 A N -0.651 122.240 122.820 0.117 0.000 2.401 423 A HA 0.704 4.976 4.320 -0.080 0.000 0.310 423 A C -1.193 176.456 177.584 0.108 0.000 1.075 423 A CA -0.662 51.447 52.037 0.120 0.000 0.746 423 A CB 1.802 20.838 19.000 0.060 0.000 1.277 423 A HN 0.020 nan 8.150 nan 0.000 0.425 424 V N 2.260 122.246 119.914 0.119 0.000 2.735 424 V HA 0.694 4.766 4.120 -0.080 0.000 0.310 424 V C -1.235 174.974 176.094 0.192 0.000 1.061 424 V CA -0.805 61.577 62.300 0.137 0.000 0.913 424 V CB 1.596 33.477 31.823 0.096 0.000 1.005 424 V HN 0.951 nan 8.190 nan 0.000 0.428 425 F N 5.980 125.974 119.950 0.073 0.000 2.495 425 F HA 0.559 5.021 4.527 -0.108 0.000 0.365 425 F C 1.126 176.988 175.800 0.103 0.000 1.090 425 F CA 0.321 58.381 58.000 0.099 0.000 1.235 425 F CB 1.567 40.627 39.000 0.100 0.000 1.119 425 F HN 0.695 nan 8.300 nan 0.000 0.562 426 A N 5.178 127.684 122.820 -0.524 0.000 1.933 426 A HA 0.217 4.489 4.320 -0.080 0.000 0.218 426 A C 1.986 179.344 177.584 -0.376 0.000 1.175 426 A CA 1.338 53.172 52.037 -0.338 0.000 0.628 426 A CB -1.559 17.337 19.000 -0.174 0.000 0.814 426 A HN 1.624 nan 8.150 nan 0.000 0.444 427 G N -1.545 106.726 108.800 -0.881 0.000 2.634 427 G HA2 -0.316 3.596 3.960 -0.080 0.000 0.309 427 G HA3 -0.316 3.596 3.960 -0.080 0.000 0.309 427 G C 1.087 176.002 174.900 0.025 0.000 1.265 427 G CA 2.014 46.922 45.100 -0.320 0.000 0.998 427 G HN 1.415 nan 8.290 nan 0.000 0.551 428 E N 0.407 120.669 120.200 0.103 0.000 2.333 428 E HA -0.078 4.224 4.350 -0.080 0.000 0.198 428 E C 1.884 178.557 176.600 0.122 0.000 1.007 428 E CA 1.687 58.193 56.400 0.176 0.000 0.845 428 E CB -0.426 29.339 29.700 0.109 0.000 0.766 428 E HN 0.561 nan 8.360 nan 0.000 0.507 429 N N -0.169 118.561 118.700 0.051 0.000 2.295 429 N HA 0.100 4.792 4.740 -0.080 0.000 0.221 429 N C 1.220 176.693 175.510 -0.060 0.000 1.129 429 N CA 0.440 53.473 53.050 -0.028 0.000 0.836 429 N CB -0.122 38.363 38.487 -0.003 0.000 1.040 429 N HN 0.649 nan 8.380 nan 0.000 0.494 430 F N 0.797 120.756 119.950 0.015 0.000 2.126 430 F HA -0.183 4.291 4.527 -0.087 0.000 0.299 430 F C 2.386 178.234 175.800 0.080 0.000 1.096 430 F CA 1.206 59.230 58.000 0.040 0.000 1.255 430 F CB -0.830 38.236 39.000 0.111 0.000 0.997 430 F HN 0.091 nan 8.300 nan 0.000 0.479 431 H N -0.188 118.351 119.070 -0.884 0.000 2.319 431 H HA -0.135 4.374 4.556 -0.079 0.000 0.299 431 H C 0.588 175.727 175.328 -0.315 0.000 1.092 431 H CA 2.353 58.039 56.048 -0.604 0.000 1.302 431 H CB -0.617 28.643 29.762 -0.835 0.000 1.373 431 H HN 0.553 nan 8.280 nan 0.000 0.497 432 H N -0.727 118.231 119.070 -0.187 0.000 2.533 432 H HA 0.232 4.738 4.556 -0.083 0.000 0.281 432 H C 1.640 176.894 175.328 -0.124 0.000 1.238 432 H CA 0.018 55.973 56.048 -0.154 0.000 1.024 432 H CB 0.598 30.311 29.762 -0.080 0.000 1.604 432 H HN 0.519 nan 8.280 nan 0.000 0.531 433 G N 0.862 109.661 108.800 -0.000 0.000 2.475 433 G HA2 -0.322 3.589 3.960 -0.080 0.000 0.220 433 G HA3 -0.322 3.589 3.960 -0.080 0.000 0.220 433 G C 1.597 176.437 174.900 -0.101 0.000 1.125 433 G CA 1.157 46.247 45.100 -0.017 0.000 0.755 433 G HN 0.596 nan 8.290 nan 0.000 0.565 434 D N 0.607 120.864 120.400 -0.238 0.000 2.264 434 D HA -0.085 4.507 4.640 -0.080 0.000 0.208 434 D C 1.610 177.725 176.300 -0.309 0.000 0.966 434 D CA 0.741 54.467 54.000 -0.457 0.000 0.864 434 D CB -0.171 39.893 40.800 -1.226 0.000 0.933 434 D HN 0.260 nan 8.370 nan 0.000 0.499 435 K N -0.088 120.191 120.400 -0.202 0.000 2.358 435 K HA 0.143 4.415 4.320 -0.080 0.000 0.197 435 K C 0.595 177.136 176.600 -0.098 0.000 1.025 435 K CA -0.676 55.519 56.287 -0.154 0.000 1.104 435 K CB 0.624 33.022 32.500 -0.170 0.000 0.855 435 K HN 0.131 nan 8.250 nan 0.000 0.531 436 L N 2.270 123.448 121.223 -0.076 0.000 2.455 436 L HA 0.092 4.384 4.340 -0.080 0.000 0.272 436 L C -0.349 176.494 176.870 -0.046 0.000 1.174 436 L CA 0.000 54.814 54.840 -0.044 0.000 0.869 436 L CB 0.129 42.171 42.059 -0.029 0.000 1.130 436 L HN -0.130 nan 8.230 nan 0.000 0.474 437 L N 4.886 126.090 121.223 -0.032 0.000 2.304 437 L HA 0.920 5.212 4.340 -0.080 0.000 0.268 437 L C 0.364 177.226 176.870 -0.013 0.000 1.010 437 L CA 0.290 55.112 54.840 -0.030 0.000 0.813 437 L CB 1.355 43.394 42.059 -0.033 0.000 1.315 437 L HN 0.870 nan 8.230 nan 0.000 0.445 438 H N 0.000 119.063 119.070 -0.012 0.000 2.539 438 H HA 0.000 4.508 4.556 -0.080 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496