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 2c39_1_U DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVXXXXXXX XVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 3.178 118.877 115.700 -0.002 0.000 2.438 2 S HA 0.862 5.332 4.470 -0.000 0.000 0.293 2 S C -0.637 173.961 174.600 -0.003 0.000 1.141 2 S CA -0.010 58.188 58.200 -0.003 0.000 1.080 2 S CB 0.636 63.834 63.200 -0.002 0.000 0.978 2 S HN 0.744 nan 8.310 nan 0.000 0.479 3 S N 3.350 119.048 115.700 -0.004 0.000 2.568 3 S HA 0.535 5.005 4.470 -0.000 0.000 0.293 3 S C -0.405 174.191 174.600 -0.007 0.000 1.089 3 S CA -0.926 57.271 58.200 -0.005 0.000 0.945 3 S CB 0.955 64.152 63.200 -0.005 0.000 1.077 3 S HN 0.647 nan 8.310 nan 0.000 0.485 4 T N 4.242 118.792 114.554 -0.007 0.000 2.800 4 T HA 0.162 4.512 4.350 -0.000 0.000 0.283 4 T C -2.088 172.605 174.700 -0.011 0.000 0.999 4 T CA -0.288 61.807 62.100 -0.008 0.000 1.176 4 T CB -0.857 68.007 68.868 -0.007 0.000 0.973 4 T HN 0.556 nan 8.240 nan 0.000 0.519 5 P HA 0.133 nan 4.420 nan 0.000 0.267 5 P C 0.674 177.962 177.300 -0.020 0.000 1.209 5 P CA -0.278 62.810 63.100 -0.020 0.000 0.763 5 P CB 0.883 32.566 31.700 -0.027 0.000 0.816 6 S N 0.860 116.548 115.700 -0.019 0.000 2.478 6 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 6 S C 1.113 175.700 174.600 -0.022 0.000 1.008 6 S CA 0.331 58.520 58.200 -0.018 0.000 0.928 6 S CB -0.914 62.278 63.200 -0.014 0.000 0.781 6 S HN 0.613 nan 8.310 nan 0.000 0.518 7 N N 1.614 120.297 118.700 -0.028 0.000 3.112 7 N HA 0.547 5.287 4.740 -0.000 0.000 0.270 7 N C -0.374 175.108 175.510 -0.047 0.000 1.385 7 N CA -0.833 52.197 53.050 -0.034 0.000 0.986 7 N CB 0.208 38.675 38.487 -0.033 0.000 1.261 7 N HN 0.644 nan 8.380 nan 0.000 0.495 8 Q N -1.365 118.409 119.800 -0.042 0.000 2.576 8 Q HA 0.659 4.999 4.340 -0.000 0.000 0.249 8 Q C 0.218 176.193 176.000 -0.042 0.000 1.041 8 Q CA -0.597 55.175 55.803 -0.051 0.000 0.928 8 Q CB 0.279 28.991 28.738 -0.043 0.000 1.302 8 Q HN 0.368 nan 8.270 nan 0.000 0.504 9 N N -0.417 118.258 118.700 -0.041 0.000 2.801 9 N HA 0.561 5.301 4.740 -0.000 0.000 0.235 9 N C -0.104 175.395 175.510 -0.019 0.000 1.069 9 N CA 0.055 53.088 53.050 -0.029 0.000 0.946 9 N CB -0.459 38.009 38.487 -0.030 0.000 1.212 9 N HN 0.784 nan 8.380 nan 0.000 0.509 10 I N 0.626 121.186 120.570 -0.017 0.000 2.683 10 I HA 0.582 4.752 4.170 -0.000 0.000 0.286 10 I C 0.695 176.805 176.117 -0.011 0.000 1.175 10 I CA -0.261 61.031 61.300 -0.012 0.000 1.429 10 I CB -0.259 37.734 38.000 -0.011 0.000 1.371 10 I HN 0.829 nan 8.210 nan 0.000 0.569 11 I N 7.417 127.981 120.570 -0.010 0.000 2.410 11 I HA 0.644 4.814 4.170 -0.000 0.000 0.286 11 I C -2.180 173.929 176.117 -0.013 0.000 1.009 11 I CA -2.067 59.227 61.300 -0.011 0.000 1.111 11 I CB 1.754 39.748 38.000 -0.010 0.000 1.262 11 I HN 0.662 nan 8.210 nan 0.000 0.443 12 P HA 0.099 nan 4.420 nan 0.000 0.267 12 P C 0.850 178.140 177.300 -0.017 0.000 1.195 12 P CA 0.032 63.124 63.100 -0.014 0.000 0.773 12 P CB 0.608 32.299 31.700 -0.015 0.000 0.837 13 I N 0.697 121.258 120.570 -0.015 0.000 2.361 13 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 13 I C 1.737 177.841 176.117 -0.021 0.000 1.133 13 I CA 1.276 62.567 61.300 -0.015 0.000 1.413 13 I CB -0.571 37.423 38.000 -0.011 0.000 1.073 13 I HN 0.293 nan 8.210 nan 0.000 0.424 14 I N 0.927 121.485 120.570 -0.021 0.000 2.252 14 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 14 I C 2.534 178.630 176.117 -0.035 0.000 1.102 14 I CA 1.540 62.825 61.300 -0.025 0.000 1.385 14 I CB -0.563 37.425 38.000 -0.020 0.000 1.064 14 I HN 0.103 nan 8.210 nan 0.000 0.414 15 K N 1.152 121.531 120.400 -0.035 0.000 2.148 15 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 15 K C 2.237 178.797 176.600 -0.067 0.000 1.050 15 K CA 1.223 57.483 56.287 -0.046 0.000 0.942 15 K CB -0.014 32.464 32.500 -0.036 0.000 0.724 15 K HN 0.139 nan 8.250 nan 0.000 0.446 16 K N 0.901 121.265 120.400 -0.060 0.000 2.057 16 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 16 K C 1.517 178.054 176.600 -0.104 0.000 1.049 16 K CA 1.799 58.039 56.287 -0.077 0.000 0.931 16 K CB 0.051 32.524 32.500 -0.044 0.000 0.714 16 K HN 0.243 nan 8.250 nan 0.000 0.440 17 E N -0.076 120.080 120.200 -0.073 0.000 2.338 17 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 17 E C 1.806 178.351 176.600 -0.092 0.000 1.007 17 E CA 0.931 57.290 56.400 -0.068 0.000 0.849 17 E CB 0.211 29.889 29.700 -0.037 0.000 0.774 17 E HN 0.268 nan 8.360 nan 0.000 0.506 18 S N 0.713 116.351 115.700 -0.103 0.000 2.377 18 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 18 S C 2.033 176.527 174.600 -0.178 0.000 1.030 18 S CA 0.643 58.778 58.200 -0.109 0.000 0.970 18 S CB -0.072 63.077 63.200 -0.084 0.000 0.830 18 S HN 0.185 nan 8.310 nan 0.000 0.473 19 I N 1.369 121.787 120.570 -0.253 0.000 2.286 19 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 19 I C 2.170 177.816 176.117 -0.786 0.000 1.104 19 I CA 0.722 61.747 61.300 -0.459 0.000 1.397 19 I CB -0.448 37.282 38.000 -0.449 0.000 1.072 19 I HN 0.113 nan 8.210 nan 0.000 0.417 20 V N 0.075 119.653 119.914 -0.560 0.000 2.427 20 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 20 V C 2.518 178.470 176.094 -0.237 0.000 1.051 20 V CA 2.017 64.063 62.300 -0.424 0.000 1.048 20 V CB -0.503 31.258 31.823 -0.103 0.000 0.666 20 V HN 0.369 nan 8.190 nan 0.000 0.456 21 S N -0.108 115.495 115.700 -0.161 0.000 2.419 21 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 21 S C 1.837 176.383 174.600 -0.089 0.000 1.019 21 S CA 1.363 59.513 58.200 -0.083 0.000 0.982 21 S CB -0.282 62.882 63.200 -0.059 0.000 0.789 21 S HN 0.470 nan 8.310 nan 0.000 0.490 22 L N -0.202 120.941 121.223 -0.134 0.000 2.131 22 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 22 L C 2.054 178.943 176.870 0.032 0.000 1.087 22 L CA 0.796 55.605 54.840 -0.052 0.000 0.767 22 L CB -0.443 41.590 42.059 -0.044 0.000 0.917 22 L HN 0.243 nan 8.230 nan 0.000 0.441 23 F N 1.123 120.889 119.950 -0.307 0.000 2.161 23 F HA -0.226 4.301 4.527 0.000 0.000 0.300 23 F C 2.974 178.334 175.800 -0.732 0.000 1.089 23 F CA 1.330 58.982 58.000 -0.579 0.000 1.282 23 F CB -1.393 37.081 39.000 -0.877 0.000 1.010 23 F HN 0.230 nan 8.300 nan 0.000 0.485 24 E N 0.548 120.536 120.200 -0.352 0.000 2.209 24 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 24 E C 1.685 178.282 176.600 -0.005 0.000 0.993 24 E CA 1.521 57.882 56.400 -0.066 0.000 0.819 24 E CB -0.782 28.962 29.700 0.074 0.000 0.745 24 E HN 0.257 nan 8.360 nan 0.000 0.477 25 K N -1.343 119.039 120.400 -0.030 0.000 2.397 25 K HA 0.294 4.614 4.320 -0.000 0.000 0.202 25 K C 1.311 177.904 176.600 -0.012 0.000 1.022 25 K CA 0.340 56.624 56.287 -0.005 0.000 1.141 25 K CB 0.525 33.024 32.500 -0.001 0.000 0.857 25 K HN 0.553 nan 8.250 nan 0.000 0.514 26 G N 2.201 110.977 108.800 -0.040 0.000 2.179 26 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 26 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 26 G C 0.046 174.923 174.900 -0.038 0.000 1.010 26 G CA 0.596 45.665 45.100 -0.050 0.000 0.736 26 G HN 0.433 nan 8.290 nan 0.000 0.513 27 I N -0.979 119.590 120.570 -0.002 0.000 2.892 27 I HA 0.785 4.955 4.170 -0.000 0.000 0.306 27 I C 0.264 176.438 176.117 0.096 0.000 1.078 27 I CA -1.611 59.702 61.300 0.021 0.000 1.032 27 I CB 1.287 39.296 38.000 0.016 0.000 1.229 27 I HN 0.117 nan 8.210 nan 0.000 0.435 28 R N 3.261 123.814 120.500 0.089 0.000 2.943 28 R HA 0.389 4.729 4.340 -0.000 0.000 0.246 28 R C 0.161 176.512 176.300 0.086 0.000 1.201 28 R CA -0.823 55.377 56.100 0.166 0.000 1.056 28 R CB 0.866 31.254 30.300 0.148 0.000 1.243 28 R HN 0.581 nan 8.270 nan 0.000 0.498 29 Q N 0.462 120.309 119.800 0.078 0.000 2.364 29 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 29 Q C 1.460 177.476 176.000 0.027 0.000 0.970 29 Q CA 2.134 57.956 55.803 0.032 0.000 0.888 29 Q CB -0.081 28.666 28.738 0.015 0.000 0.951 29 Q HN 0.857 nan 8.270 nan 0.000 0.469 30 D N -0.603 119.818 120.400 0.034 0.000 2.240 30 D HA 0.164 4.804 4.640 -0.000 0.000 0.206 30 D C 1.555 177.866 176.300 0.019 0.000 0.963 30 D CA 1.207 55.221 54.000 0.023 0.000 0.863 30 D CB 0.048 40.861 40.800 0.023 0.000 0.973 30 D HN 0.362 nan 8.370 nan 0.000 0.501 31 G N -0.196 108.616 108.800 0.021 0.000 2.336 31 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.194 31 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.194 31 G C 0.730 175.636 174.900 0.010 0.000 0.999 31 G CA 0.244 45.353 45.100 0.015 0.000 0.669 31 G HN 0.909 nan 8.290 nan 0.000 0.482 32 R N 1.198 121.702 120.500 0.007 0.000 2.582 32 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 32 R C 0.093 176.381 176.300 -0.020 0.000 1.078 32 R CA -0.285 55.813 56.100 -0.004 0.000 1.127 32 R CB 0.947 31.244 30.300 -0.005 0.000 1.038 32 R HN 0.182 nan 8.270 nan 0.000 0.500 33 K N 1.092 121.475 120.400 -0.028 0.000 2.230 33 K HA 0.040 4.360 4.320 -0.000 0.000 0.253 33 K C 1.346 177.892 176.600 -0.090 0.000 1.008 33 K CA -0.289 55.969 56.287 -0.048 0.000 0.910 33 K CB 0.443 32.923 32.500 -0.034 0.000 0.994 33 K HN 0.510 nan 8.250 nan 0.000 0.495 34 L N 0.875 122.020 121.223 -0.131 0.000 2.261 34 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 34 L C 1.914 178.694 176.870 -0.151 0.000 1.114 34 L CA 1.533 56.248 54.840 -0.208 0.000 0.777 34 L CB -0.748 41.179 42.059 -0.220 0.000 0.910 34 L HN 0.838 nan 8.230 nan 0.000 0.440 35 T N -6.134 108.366 114.554 -0.090 0.000 3.085 35 T HA 0.144 4.494 4.350 -0.000 0.000 0.264 35 T C 0.362 175.045 174.700 -0.028 0.000 1.019 35 T CA -0.576 61.490 62.100 -0.057 0.000 0.910 35 T CB 0.013 68.861 68.868 -0.032 0.000 1.059 35 T HN -0.055 nan 8.240 nan 0.000 0.542 36 D N 1.376 121.755 120.400 -0.037 0.000 2.302 36 D HA 0.329 4.969 4.640 -0.000 0.000 0.248 36 D C -0.579 175.717 176.300 -0.007 0.000 1.094 36 D CA -0.345 53.661 54.000 0.010 0.000 0.897 36 D CB 0.665 41.469 40.800 0.007 0.000 1.200 36 D HN 0.249 nan 8.370 nan 0.000 0.429 37 Y N 0.898 121.192 120.300 -0.010 0.000 2.314 37 Y HA 0.155 4.705 4.550 -0.000 0.000 0.334 37 Y C 1.515 177.414 175.900 -0.001 0.000 1.266 37 Y CA 0.054 58.152 58.100 -0.003 0.000 1.391 37 Y CB 0.790 39.250 38.460 0.001 0.000 1.306 37 Y HN 0.086 nan 8.280 nan 0.000 0.558 38 R N 2.365 122.950 120.500 0.143 0.000 2.707 38 R HA 0.200 4.540 4.340 -0.000 0.000 0.270 38 R C -2.370 174.004 176.300 0.123 0.000 1.083 38 R CA -1.570 54.589 56.100 0.097 0.000 1.182 38 R CB -0.205 30.129 30.300 0.058 0.000 1.084 38 R HN 0.396 nan 8.270 nan 0.000 0.528 39 P HA -0.071 nan 4.420 nan 0.000 0.264 39 P C -1.205 176.128 177.300 0.056 0.000 1.183 39 P CA 0.181 63.318 63.100 0.062 0.000 0.763 39 P CB 0.412 32.137 31.700 0.042 0.000 0.807 40 L N 3.163 124.419 121.223 0.054 0.000 2.319 40 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 40 L C -0.601 176.249 176.870 -0.032 0.000 1.005 40 L CA 0.069 54.912 54.840 0.006 0.000 0.828 40 L CB 1.453 43.510 42.059 -0.004 0.000 1.227 40 L HN 0.141 nan 8.230 nan 0.000 0.415 41 S N 5.891 121.528 115.700 -0.104 0.000 2.454 41 S HA 0.744 5.214 4.470 -0.000 0.000 0.306 41 S C -0.568 173.863 174.600 -0.282 0.000 1.100 41 S CA -0.381 57.738 58.200 -0.134 0.000 1.087 41 S CB 1.014 64.181 63.200 -0.056 0.000 1.019 41 S HN 0.523 nan 8.310 nan 0.000 0.480 42 I N 2.605 122.932 120.570 -0.405 0.000 2.478 42 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 42 I C -0.534 175.534 176.117 -0.081 0.000 1.042 42 I CA -0.406 60.718 61.300 -0.293 0.000 1.067 42 I CB 2.274 40.020 38.000 -0.422 0.000 1.233 42 I HN 0.411 nan 8.210 nan 0.000 0.431 43 T N 6.938 121.460 114.554 -0.053 0.000 2.772 43 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 43 T C -0.013 174.721 174.700 0.057 0.000 0.994 43 T CA -0.430 61.684 62.100 0.024 0.000 0.951 43 T CB 0.800 69.683 68.868 0.024 0.000 0.933 43 T HN 0.259 nan 8.240 nan 0.000 0.447 44 L N 1.937 123.205 121.223 0.076 0.000 2.421 44 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 44 L C 1.321 178.252 176.870 0.103 0.000 1.122 44 L CA 0.031 54.919 54.840 0.081 0.000 0.804 44 L CB 0.101 42.201 42.059 0.067 0.000 1.150 44 L HN 0.966 nan 8.230 nan 0.000 0.457 45 D N 0.308 120.763 120.400 0.091 0.000 2.686 45 D HA -0.296 4.344 4.640 -0.000 0.000 0.235 45 D C 0.606 176.963 176.300 0.095 0.000 1.160 45 D CA 1.505 55.551 54.000 0.077 0.000 0.645 45 D CB -2.166 38.661 40.800 0.045 0.000 1.039 45 D HN 0.731 nan 8.370 nan 0.000 0.423 46 Y N -0.235 120.069 120.300 0.006 0.000 2.184 46 Y HA 0.368 4.918 4.550 -0.000 0.000 0.290 46 Y C 2.185 178.083 175.900 -0.003 0.000 1.129 46 Y CA 1.675 59.777 58.100 0.002 0.000 1.144 46 Y CB 0.052 38.512 38.460 0.001 0.000 0.995 46 Y HN 0.862 nan 8.280 nan 0.000 0.513 47 A N 1.623 124.472 122.820 0.049 0.000 2.343 47 A HA 0.212 4.532 4.320 -0.000 0.000 0.305 47 A C 1.028 178.588 177.584 -0.040 0.000 1.308 47 A CA -0.563 51.452 52.037 -0.037 0.000 0.949 47 A CB 0.151 19.162 19.000 0.018 0.000 1.148 47 A HN 0.325 nan 8.150 nan 0.000 0.545 48 K N 2.194 122.547 120.400 -0.078 0.000 2.211 48 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 48 K C 1.114 177.704 176.600 -0.016 0.000 1.050 48 K CA 1.389 57.648 56.287 -0.046 0.000 0.945 48 K CB 0.015 32.476 32.500 -0.064 0.000 0.732 48 K HN 0.685 nan 8.250 nan 0.000 0.451 49 K N 0.551 120.937 120.400 -0.022 0.000 2.426 49 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 49 K C 0.489 177.097 176.600 0.013 0.000 1.028 49 K CA -0.115 56.167 56.287 -0.008 0.000 1.047 49 K CB 0.394 32.879 32.500 -0.025 0.000 0.821 49 K HN 0.062 nan 8.250 nan 0.000 0.513 50 A N 1.080 123.909 122.820 0.015 0.000 2.366 50 A HA 0.029 4.349 4.320 -0.000 0.000 0.249 50 A C 0.136 177.756 177.584 0.060 0.000 1.084 50 A CA -0.205 51.853 52.037 0.035 0.000 0.794 50 A CB 0.273 19.291 19.000 0.030 0.000 1.034 50 A HN 0.118 nan 8.150 nan 0.000 0.491 51 D N 0.141 120.583 120.400 0.072 0.000 2.277 51 D HA 0.255 4.895 4.640 -0.000 0.000 0.208 51 D C 0.765 177.064 176.300 -0.002 0.000 0.962 51 D CA 1.830 55.872 54.000 0.070 0.000 0.865 51 D CB 0.159 40.998 40.800 0.065 0.000 0.939 51 D HN 0.754 nan 8.370 nan 0.000 0.510 52 G N -0.645 108.160 108.800 0.008 0.000 2.768 52 G HA2 0.500 4.460 3.960 -0.000 0.000 0.297 52 G HA3 0.500 4.460 3.960 -0.000 0.000 0.297 52 G C -1.043 173.878 174.900 0.034 0.000 1.430 52 G CA -0.473 44.632 45.100 0.007 0.000 1.030 52 G HN 0.065 nan 8.290 nan 0.000 0.553 53 S N -0.321 115.409 115.700 0.050 0.000 2.618 53 S HA 0.963 5.433 4.470 -0.000 0.000 0.277 53 S C -0.552 174.096 174.600 0.080 0.000 1.138 53 S CA -0.362 57.879 58.200 0.070 0.000 0.844 53 S CB 2.256 65.506 63.200 0.084 0.000 1.127 53 S HN 2.363 nan 8.310 nan 0.000 0.474 54 A N 0.716 123.581 122.820 0.076 0.000 2.513 54 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 54 A C -1.676 175.916 177.584 0.013 0.000 1.052 54 A CA -0.562 51.505 52.037 0.051 0.000 0.714 54 A CB 1.349 20.368 19.000 0.033 0.000 1.279 54 A HN 1.270 nan 8.150 nan 0.000 0.397 55 L N 3.399 124.594 121.223 -0.045 0.000 2.280 55 L HA 0.705 5.045 4.340 -0.000 0.000 0.287 55 L C -1.060 175.721 176.870 -0.148 0.000 1.023 55 L CA -0.280 54.465 54.840 -0.159 0.000 0.819 55 L CB 1.353 43.141 42.059 -0.452 0.000 1.212 55 L HN 0.437 nan 8.230 nan 0.000 0.420 56 V N 5.642 125.487 119.914 -0.115 0.000 2.398 56 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 56 V C -0.084 175.948 176.094 -0.103 0.000 1.026 56 V CA -0.687 61.544 62.300 -0.115 0.000 0.868 56 V CB 1.499 33.270 31.823 -0.086 0.000 0.982 56 V HN 0.650 nan 8.190 nan 0.000 0.443 57 K N 4.818 125.155 120.400 -0.104 0.000 2.389 57 K HA 0.510 4.830 4.320 -0.000 0.000 0.261 57 K C -1.140 175.432 176.600 -0.046 0.000 1.014 57 K CA -0.653 55.593 56.287 -0.070 0.000 0.920 57 K CB 1.569 34.031 32.500 -0.063 0.000 1.149 57 K HN 0.416 nan 8.250 nan 0.000 0.444 58 L N 3.594 124.803 121.223 -0.023 0.000 2.301 58 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 58 L C 0.591 177.472 176.870 0.020 0.000 1.022 58 L CA 0.778 55.629 54.840 0.019 0.000 0.854 58 L CB 0.386 42.474 42.059 0.050 0.000 1.226 58 L HN 0.876 nan 8.230 nan 0.000 0.429 59 G N 3.554 112.369 108.800 0.025 0.000 2.591 59 G HA2 -0.436 3.523 3.960 -0.000 0.000 0.298 59 G HA3 -0.436 3.523 3.960 -0.000 0.000 0.298 59 G C 0.726 175.631 174.900 0.008 0.000 1.195 59 G CA 0.744 45.855 45.100 0.018 0.000 0.989 59 G HN 1.070 nan 8.290 nan 0.000 0.551 60 T N -1.654 112.905 114.554 0.009 0.000 3.065 60 T HA 0.354 4.704 4.350 -0.000 0.000 0.252 60 T C 1.188 175.888 174.700 0.001 0.000 1.099 60 T CA 1.526 63.632 62.100 0.009 0.000 1.063 60 T CB -0.154 68.727 68.868 0.022 0.000 0.948 60 T HN 0.849 nan 8.240 nan 0.000 0.506 61 T N 3.599 118.144 114.554 -0.015 0.000 2.888 61 T HA 0.433 4.783 4.350 -0.000 0.000 0.301 61 T C -0.231 174.443 174.700 -0.044 0.000 1.001 61 T CA 0.145 62.218 62.100 -0.046 0.000 1.147 61 T CB 0.303 69.123 68.868 -0.081 0.000 0.931 61 T HN 0.302 nan 8.240 nan 0.000 0.541 62 M N 3.463 123.037 119.600 -0.043 0.000 2.259 62 M HA 0.456 4.936 4.480 -0.000 0.000 0.304 62 M C -1.202 175.078 176.300 -0.034 0.000 1.019 62 M CA -0.859 54.415 55.300 -0.044 0.000 0.922 62 M CB 2.231 34.808 32.600 -0.039 0.000 1.600 62 M HN 0.281 nan 8.290 nan 0.000 0.433 63 V N 4.126 124.018 119.914 -0.037 0.000 2.604 63 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 63 V C -1.045 175.048 176.094 -0.001 0.000 1.043 63 V CA -0.815 61.482 62.300 -0.006 0.000 0.888 63 V CB 2.373 34.189 31.823 -0.011 0.000 0.995 63 V HN 0.700 nan 8.190 nan 0.000 0.429 64 L N 4.656 125.910 121.223 0.052 0.000 2.319 64 L HA 0.925 5.265 4.340 -0.000 0.000 0.281 64 L C -0.004 176.930 176.870 0.107 0.000 1.005 64 L CA -0.119 54.754 54.840 0.056 0.000 0.828 64 L CB 1.151 43.248 42.059 0.063 0.000 1.227 64 L HN 0.781 nan 8.230 nan 0.000 0.415 65 A N 3.398 126.268 122.820 0.084 0.000 2.350 65 A HA 0.936 5.256 4.320 -0.000 0.000 0.324 65 A C -0.219 177.416 177.584 0.085 0.000 1.118 65 A CA -0.001 52.097 52.037 0.101 0.000 0.783 65 A CB 1.353 20.404 19.000 0.084 0.000 1.236 65 A HN 0.930 nan 8.150 nan 0.000 0.457 66 G N 0.425 109.278 108.800 0.089 0.000 2.638 66 G HA2 0.608 4.568 3.960 -0.000 0.000 0.302 66 G HA3 0.608 4.568 3.960 -0.000 0.000 0.302 66 G C -0.415 174.536 174.900 0.085 0.000 1.365 66 G CA 0.051 45.192 45.100 0.069 0.000 0.987 66 G HN 1.153 nan 8.290 nan 0.000 0.495 67 T N -1.306 113.290 114.554 0.071 0.000 2.902 67 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 67 T C -0.479 174.279 174.700 0.098 0.000 1.009 67 T CA -0.814 61.337 62.100 0.085 0.000 1.051 67 T CB 2.253 71.141 68.868 0.035 0.000 0.999 67 T HN 0.402 nan 8.240 nan 0.000 0.474 68 K N 1.713 122.211 120.400 0.164 0.000 2.601 68 K HA 0.599 4.919 4.320 -0.000 0.000 0.249 68 K C -1.676 175.091 176.600 0.279 0.000 0.966 68 K CA -0.646 55.749 56.287 0.180 0.000 0.827 68 K CB 1.145 33.728 32.500 0.139 0.000 1.178 68 K HN 0.485 nan 8.250 nan 0.000 0.437 69 L N 2.729 124.075 121.223 0.205 0.000 2.307 69 L HA 0.529 4.869 4.340 -0.000 0.000 0.282 69 L C -0.209 176.911 176.870 0.417 0.000 1.051 69 L CA 0.178 55.151 54.840 0.222 0.000 0.804 69 L CB 1.354 43.360 42.059 -0.089 0.000 1.197 69 L HN 0.653 nan 8.230 nan 0.000 0.431 70 E N 2.511 123.034 120.200 0.537 0.000 2.408 70 E HA 0.497 4.847 4.350 -0.000 0.000 0.275 70 E C -1.292 175.545 176.600 0.396 0.000 0.935 70 E CA -0.747 55.942 56.400 0.482 0.000 0.775 70 E CB 2.647 32.630 29.700 0.471 0.000 1.277 70 E HN 0.341 nan 8.360 nan 0.000 0.455 71 I N 2.285 122.947 120.570 0.154 0.000 2.307 71 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 71 I C -0.479 175.626 176.117 -0.019 0.000 1.021 71 I CA -0.222 61.024 61.300 -0.090 0.000 1.224 71 I CB 0.702 38.527 38.000 -0.293 0.000 1.376 71 I HN 0.224 nan 8.210 nan 0.000 0.470 72 D N 5.202 125.585 120.400 -0.028 0.000 2.340 72 D HA 0.365 5.005 4.640 -0.000 0.000 0.243 72 D C 0.128 176.397 176.300 -0.052 0.000 0.988 72 D CA -0.491 53.505 54.000 -0.006 0.000 0.959 72 D CB 1.671 42.480 40.800 0.015 0.000 1.226 72 D HN 0.377 nan 8.370 nan 0.000 0.509 73 K N 1.585 121.975 120.400 -0.017 0.000 2.368 73 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 73 K C -2.283 174.295 176.600 -0.036 0.000 1.035 73 K CA -1.205 55.068 56.287 -0.023 0.000 0.973 73 K CB -0.573 31.934 32.500 0.012 0.000 0.957 73 K HN 0.275 nan 8.250 nan 0.000 0.474 74 P HA 0.072 nan 4.420 nan 0.000 0.272 74 P C -0.624 176.672 177.300 -0.007 0.000 1.223 74 P CA -0.186 62.833 63.100 -0.135 0.000 0.784 74 P CB 0.140 31.777 31.700 -0.105 0.000 0.923 75 Y N -0.836 119.453 120.300 -0.019 0.000 2.652 75 Y HA 0.025 4.575 4.550 -0.000 0.000 0.344 75 Y C 2.462 178.355 175.900 -0.012 0.000 1.254 75 Y CA -0.181 57.911 58.100 -0.014 0.000 1.480 75 Y CB -0.063 38.388 38.460 -0.016 0.000 1.345 75 Y HN 0.478 nan 8.280 nan 0.000 0.617 76 E N 1.753 122.054 120.200 0.168 0.000 2.153 76 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 76 E C 1.568 178.211 176.600 0.070 0.000 0.988 76 E CA 1.718 58.168 56.400 0.083 0.000 0.811 76 E CB -1.308 28.422 29.700 0.049 0.000 0.746 76 E HN 0.896 nan 8.360 nan 0.000 0.466 77 D N 0.415 120.869 120.400 0.091 0.000 2.103 77 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 77 D C 1.881 178.221 176.300 0.066 0.000 0.978 77 D CA 1.715 55.757 54.000 0.068 0.000 0.829 77 D CB -0.521 40.318 40.800 0.065 0.000 0.981 77 D HN 0.665 nan 8.370 nan 0.000 0.464 78 T N -1.778 112.832 114.554 0.092 0.000 3.254 78 T HA 0.515 4.865 4.350 -0.000 0.000 0.385 78 T C -2.364 172.341 174.700 0.008 0.000 1.528 78 T CA -1.222 60.904 62.100 0.043 0.000 1.212 78 T CB 1.504 70.395 68.868 0.038 0.000 1.145 78 T HN 0.018 nan 8.240 nan 0.000 0.631 79 P HA 0.106 nan 4.420 nan 0.000 0.227 79 P C 0.734 178.018 177.300 -0.027 0.000 1.161 79 P CA 0.455 63.550 63.100 -0.008 0.000 0.788 79 P CB 0.171 31.871 31.700 0.001 0.000 0.822 80 N N -0.231 118.454 118.700 -0.025 0.000 2.380 80 N HA 0.147 4.887 4.740 -0.000 0.000 0.255 80 N C -0.226 175.261 175.510 -0.037 0.000 1.158 80 N CA 0.134 53.167 53.050 -0.029 0.000 0.878 80 N CB 0.170 38.646 38.487 -0.019 0.000 1.138 80 N HN 0.255 nan 8.380 nan 0.000 0.509 81 Q N -0.953 118.814 119.800 -0.055 0.000 2.372 81 Q HA 0.553 4.893 4.340 -0.000 0.000 0.273 81 Q C 0.110 176.048 176.000 -0.103 0.000 1.078 81 Q CA -0.945 54.817 55.803 -0.068 0.000 0.806 81 Q CB 2.377 31.075 28.738 -0.067 0.000 1.332 81 Q HN 0.231 nan 8.270 nan 0.000 0.435 82 G N 1.425 110.176 108.800 -0.080 0.000 2.621 82 G HA2 0.247 4.207 3.960 -0.000 0.000 0.271 82 G HA3 0.247 4.207 3.960 -0.000 0.000 0.271 82 G C -0.346 174.459 174.900 -0.159 0.000 1.236 82 G CA -0.341 44.705 45.100 -0.090 0.000 0.958 82 G HN 0.521 nan 8.290 nan 0.000 0.512 83 N N -0.851 117.734 118.700 -0.193 0.000 2.361 83 N HA 0.449 5.189 4.740 -0.000 0.000 0.302 83 N C -1.394 173.986 175.510 -0.217 0.000 1.074 83 N CA -0.486 52.409 53.050 -0.258 0.000 0.850 83 N CB 2.485 40.734 38.487 -0.397 0.000 1.228 83 N HN 0.327 nan 8.380 nan 0.000 0.491 84 L N 2.182 123.296 121.223 -0.182 0.000 2.349 84 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 84 L C -1.321 175.449 176.870 -0.167 0.000 0.996 84 L CA -0.357 54.386 54.840 -0.161 0.000 0.825 84 L CB 0.904 42.909 42.059 -0.091 0.000 1.243 84 L HN 0.486 nan 8.230 nan 0.000 0.412 85 I N 6.206 126.642 120.570 -0.224 0.000 2.437 85 I HA 0.357 4.527 4.170 -0.000 0.000 0.279 85 I C -0.597 175.532 176.117 0.021 0.000 1.028 85 I CA -0.701 60.508 61.300 -0.152 0.000 1.142 85 I CB 1.697 39.462 38.000 -0.391 0.000 1.266 85 I HN 0.280 nan 8.210 nan 0.000 0.461 86 V N 5.415 125.356 119.914 0.044 0.000 2.607 86 V HA 0.355 4.475 4.120 -0.000 0.000 0.289 86 V C -0.147 176.013 176.094 0.110 0.000 1.053 86 V CA -0.437 61.911 62.300 0.080 0.000 0.996 86 V CB 1.671 33.525 31.823 0.051 0.000 0.995 86 V HN 0.767 nan 8.190 nan 0.000 0.476 87 N N 2.509 121.286 118.700 0.127 0.000 2.478 87 N HA 0.506 5.246 4.740 -0.000 0.000 0.291 87 N C -1.475 174.080 175.510 0.075 0.000 1.090 87 N CA -0.336 52.785 53.050 0.117 0.000 0.911 87 N CB 1.877 40.470 38.487 0.176 0.000 1.546 87 N HN 0.374 nan 8.380 nan 0.000 0.500 88 V N 1.200 121.126 119.914 0.019 0.000 2.483 88 V HA 0.856 4.976 4.120 -0.000 0.000 0.295 88 V C 0.090 176.105 176.094 -0.132 0.000 1.035 88 V CA -0.503 61.775 62.300 -0.036 0.000 0.896 88 V CB 1.198 33.012 31.823 -0.014 0.000 0.986 88 V HN 0.761 nan 8.190 nan 0.000 0.447 89 E N 4.859 124.885 120.200 -0.290 0.000 2.255 89 E HA 0.676 5.026 4.350 -0.000 0.000 0.256 89 E C -1.086 175.334 176.600 -0.299 0.000 0.887 89 E CA -0.589 55.549 56.400 -0.436 0.000 0.782 89 E CB 1.411 30.498 29.700 -1.021 0.000 1.214 89 E HN 0.707 nan 8.360 nan 0.000 0.417 90 L N 2.504 123.651 121.223 -0.127 0.000 2.326 90 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 90 L C 1.032 177.894 176.870 -0.015 0.000 1.092 90 L CA -0.367 54.465 54.840 -0.014 0.000 0.810 90 L CB 1.107 43.207 42.059 0.068 0.000 1.153 90 L HN 0.699 nan 8.230 nan 0.000 0.439 91 L N 0.966 122.209 121.223 0.034 0.000 2.577 91 L HA 0.243 4.583 4.340 -0.000 0.000 0.225 91 L C -0.955 175.945 176.870 0.050 0.000 1.053 91 L CA -0.372 54.494 54.840 0.044 0.000 0.866 91 L CB -0.890 41.218 42.059 0.081 0.000 1.132 91 L HN 0.572 nan 8.230 nan 0.000 0.486 105 E N -1.635 118.568 120.200 0.004 0.000 1.555 105 E HA -0.008 4.342 4.350 -0.000 0.000 0.232 105 E C 0.402 177.008 176.600 0.011 0.000 1.063 105 E CA 0.110 56.514 56.400 0.006 0.000 1.393 105 E CB -0.655 29.047 29.700 0.003 0.000 4.318 105 E HN 0.211 nan 8.360 nan 0.000 0.821 106 N N 1.301 120.011 118.700 0.017 0.000 2.300 106 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 106 N C 1.699 177.228 175.510 0.031 0.000 1.016 106 N CA 1.185 54.254 53.050 0.031 0.000 0.876 106 N CB 0.040 38.559 38.487 0.053 0.000 0.979 106 N HN 0.234 nan 8.380 nan 0.000 0.432 107 A N 2.001 124.834 122.820 0.022 0.000 1.858 107 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 107 A C 2.313 179.902 177.584 0.008 0.000 1.190 107 A CA 0.929 52.971 52.037 0.008 0.000 0.617 107 A CB -0.763 18.230 19.000 -0.012 0.000 0.827 107 A HN 0.141 nan 8.150 nan 0.000 0.443 108 I N -0.543 120.033 120.570 0.010 0.000 2.163 108 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 108 I C 2.669 178.793 176.117 0.013 0.000 1.085 108 I CA 1.899 63.207 61.300 0.013 0.000 1.347 108 I CB -0.360 37.648 38.000 0.012 0.000 1.044 108 I HN 0.520 nan 8.210 nan 0.000 0.408 109 E N 1.172 121.379 120.200 0.011 0.000 2.077 109 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 109 E C 2.373 178.978 176.600 0.008 0.000 0.989 109 E CA 1.284 57.688 56.400 0.008 0.000 0.800 109 E CB -0.031 29.674 29.700 0.008 0.000 0.746 109 E HN 0.464 nan 8.360 nan 0.000 0.452 110 L N 0.322 121.552 121.223 0.012 0.000 2.056 110 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 110 L C 2.651 179.528 176.870 0.012 0.000 1.078 110 L CA 1.169 56.015 54.840 0.010 0.000 0.749 110 L CB -0.375 41.690 42.059 0.010 0.000 0.901 110 L HN 0.159 nan 8.230 nan 0.000 0.433 111 A N 0.091 122.920 122.820 0.016 0.000 1.883 111 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 111 A C 2.359 179.956 177.584 0.022 0.000 1.186 111 A CA 1.672 53.724 52.037 0.024 0.000 0.624 111 A CB -0.487 18.532 19.000 0.031 0.000 0.822 111 A HN 0.338 nan 8.150 nan 0.000 0.444 112 R N -0.795 119.714 120.500 0.016 0.000 2.081 112 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 112 R C 2.059 178.363 176.300 0.006 0.000 1.131 112 R CA 1.396 57.503 56.100 0.011 0.000 0.960 112 R CB -0.680 29.625 30.300 0.008 0.000 0.856 112 R HN 0.380 nan 8.270 nan 0.000 0.436 113 V N 0.783 120.698 119.914 0.002 0.000 2.295 113 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 113 V C 2.395 178.491 176.094 0.003 0.000 1.049 113 V CA 1.647 63.944 62.300 -0.005 0.000 1.024 113 V CB -0.312 31.503 31.823 -0.013 0.000 0.648 113 V HN 0.123 nan 8.190 nan 0.000 0.447 114 V N 0.336 120.257 119.914 0.012 0.000 2.261 114 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 114 V C 2.449 178.556 176.094 0.022 0.000 1.047 114 V CA 2.388 64.701 62.300 0.021 0.000 1.015 114 V CB -0.746 31.093 31.823 0.027 0.000 0.642 114 V HN 0.697 nan 8.190 nan 0.000 0.446 115 D N 0.118 120.530 120.400 0.020 0.000 2.127 115 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 115 D C 2.354 178.662 176.300 0.014 0.000 1.000 115 D CA 2.024 56.033 54.000 0.016 0.000 0.839 115 D CB -0.114 40.695 40.800 0.015 0.000 0.955 115 D HN 0.313 nan 8.370 nan 0.000 0.446 116 R N -0.130 120.376 120.500 0.010 0.000 2.103 116 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 116 R C 2.632 178.939 176.300 0.013 0.000 1.142 116 R CA 1.844 57.948 56.100 0.008 0.000 0.960 116 R CB -0.235 30.065 30.300 -0.000 0.000 0.858 116 R HN 0.288 nan 8.270 nan 0.000 0.439 117 S N -0.185 115.524 115.700 0.015 0.000 2.461 117 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 117 S C 1.918 176.548 174.600 0.049 0.000 1.005 117 S CA 0.449 58.664 58.200 0.025 0.000 0.942 117 S CB -0.063 63.147 63.200 0.017 0.000 0.776 117 S HN 0.240 nan 8.310 nan 0.000 0.514 118 L N 0.381 121.630 121.223 0.043 0.000 2.240 118 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 118 L C 3.061 179.951 176.870 0.034 0.000 1.106 118 L CA 0.883 55.752 54.840 0.048 0.000 0.793 118 L CB -0.261 41.817 42.059 0.032 0.000 0.927 118 L HN 0.318 nan 8.230 nan 0.000 0.446 119 R N 0.005 120.518 120.500 0.023 0.000 2.064 119 R HA -0.090 4.250 4.340 -0.000 0.000 0.221 119 R C 1.720 178.034 176.300 0.024 0.000 1.136 119 R CA 1.198 57.305 56.100 0.012 0.000 0.980 119 R CB 0.103 30.407 30.300 0.005 0.000 0.876 119 R HN 0.215 nan 8.270 nan 0.000 0.437 120 D N 0.224 120.642 120.400 0.030 0.000 2.178 120 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 120 D C 1.842 178.180 176.300 0.062 0.000 0.974 120 D CA 1.580 55.601 54.000 0.035 0.000 0.841 120 D CB -0.093 40.721 40.800 0.024 0.000 0.953 120 D HN 0.297 nan 8.370 nan 0.000 0.478 121 S N 0.137 115.891 115.700 0.091 0.000 2.453 121 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 121 S C 1.030 175.763 174.600 0.221 0.000 1.005 121 S CA 0.351 58.654 58.200 0.173 0.000 0.949 121 S CB -0.074 63.262 63.200 0.228 0.000 0.774 121 S HN 0.156 nan 8.310 nan 0.000 0.510 122 K N -0.225 120.236 120.400 0.101 0.000 3.230 122 K HA -0.198 4.122 4.320 -0.000 0.000 0.285 122 K C 1.114 177.647 176.600 -0.113 0.000 1.196 122 K CA 0.511 56.805 56.287 0.012 0.000 0.838 122 K CB -2.065 30.448 32.500 0.021 0.000 1.262 122 K HN 0.572 nan 8.250 nan 0.000 0.492 123 A N 0.407 123.210 122.820 -0.029 0.000 1.933 123 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 123 A C 0.950 178.416 177.584 -0.197 0.000 1.175 123 A CA 1.059 53.009 52.037 -0.144 0.000 0.628 123 A CB 0.067 19.150 19.000 0.137 0.000 0.814 123 A HN 0.270 nan 8.150 nan 0.000 0.444 124 L N 0.473 121.624 121.223 -0.120 0.000 2.287 124 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 124 L C -0.995 175.804 176.870 -0.118 0.000 1.022 124 L CA -0.704 54.054 54.840 -0.136 0.000 0.814 124 L CB 1.348 43.344 42.059 -0.106 0.000 1.217 124 L HN 0.130 nan 8.230 nan 0.000 0.420 125 D N 4.623 124.946 120.400 -0.130 0.000 2.380 125 D HA 0.144 4.784 4.640 -0.000 0.000 0.230 125 D C 1.001 177.257 176.300 -0.073 0.000 1.154 125 D CA 0.028 53.971 54.000 -0.096 0.000 0.859 125 D CB 0.814 41.554 40.800 -0.099 0.000 1.045 125 D HN 0.648 nan 8.370 nan 0.000 0.495 126 L N 2.646 123.833 121.223 -0.060 0.000 2.291 126 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 126 L C 2.422 179.269 176.870 -0.039 0.000 1.120 126 L CA 1.169 55.977 54.840 -0.053 0.000 0.799 126 L CB -0.401 41.624 42.059 -0.058 0.000 0.925 126 L HN 0.465 nan 8.230 nan 0.000 0.446 127 T N -3.202 111.330 114.554 -0.036 0.000 3.072 127 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 127 T C 1.638 176.327 174.700 -0.017 0.000 1.127 127 T CA 1.173 63.257 62.100 -0.027 0.000 1.107 127 T CB -0.198 68.655 68.868 -0.024 0.000 0.910 127 T HN 0.308 nan 8.240 nan 0.000 0.513 128 K N 0.861 121.250 120.400 -0.019 0.000 2.410 128 K HA 0.580 4.900 4.320 -0.000 0.000 0.200 128 K C 1.381 178.001 176.600 0.034 0.000 1.023 128 K CA -0.025 56.259 56.287 -0.005 0.000 1.149 128 K CB -0.608 31.875 32.500 -0.029 0.000 0.859 128 K HN 0.612 nan 8.250 nan 0.000 0.514 129 L N 0.852 122.106 121.223 0.052 0.000 2.872 129 L HA 0.268 4.608 4.340 -0.000 0.000 0.245 129 L C -0.497 176.455 176.870 0.137 0.000 1.211 129 L CA -0.370 54.569 54.840 0.165 0.000 1.013 129 L CB 1.053 43.188 42.059 0.126 0.000 1.326 129 L HN 0.013 nan 8.230 nan 0.000 0.525 130 V N 0.357 120.302 119.914 0.052 0.000 2.439 130 V HA 0.248 4.368 4.120 -0.000 0.000 0.282 130 V C 1.015 177.089 176.094 -0.034 0.000 1.039 130 V CA -0.129 62.161 62.300 -0.017 0.000 0.913 130 V CB 2.228 34.035 31.823 -0.026 0.000 0.983 130 V HN 0.193 nan 8.190 nan 0.000 0.460 131 I N 2.394 122.893 120.570 -0.117 0.000 2.834 131 I HA 0.255 4.425 4.170 -0.000 0.000 0.239 131 I C 1.261 177.325 176.117 -0.089 0.000 1.073 131 I CA 0.837 62.058 61.300 -0.132 0.000 1.459 131 I CB 0.075 37.912 38.000 -0.271 0.000 1.288 131 I HN 0.715 nan 8.210 nan 0.000 0.455 132 E N 2.584 122.724 120.200 -0.100 0.000 2.155 132 E HA 0.446 4.796 4.350 -0.000 0.000 0.264 132 E C -2.622 173.941 176.600 -0.062 0.000 0.886 132 E CA -2.312 54.047 56.400 -0.068 0.000 0.752 132 E CB 0.253 29.913 29.700 -0.066 0.000 1.133 132 E HN 0.020 nan 8.360 nan 0.000 0.414 133 P HA 0.191 nan 4.420 nan 0.000 0.261 133 P C 1.262 178.541 177.300 -0.035 0.000 1.183 133 P CA 1.964 65.041 63.100 -0.038 0.000 0.761 133 P CB 1.096 32.780 31.700 -0.027 0.000 0.785 134 G N 1.603 110.382 108.800 -0.036 0.000 2.328 134 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.256 134 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.256 134 G C 1.238 176.120 174.900 -0.030 0.000 1.014 134 G CA 0.960 46.044 45.100 -0.026 0.000 0.620 134 G HN 0.786 nan 8.290 nan 0.000 0.530 135 K N -0.410 119.965 120.400 -0.042 0.000 2.108 135 K HA 0.715 5.035 4.320 -0.000 0.000 0.204 135 K C 1.399 177.960 176.600 -0.065 0.000 1.036 135 K CA 2.184 58.443 56.287 -0.046 0.000 0.965 135 K CB -0.241 32.231 32.500 -0.047 0.000 0.804 135 K HN 2.116 nan 8.250 nan 0.000 0.454 136 S N -0.604 115.039 115.700 -0.094 0.000 2.566 136 S HA 0.600 5.070 4.470 -0.000 0.000 0.273 136 S C -0.571 173.920 174.600 -0.182 0.000 1.157 136 S CA -0.125 57.993 58.200 -0.137 0.000 0.938 136 S CB 0.929 64.031 63.200 -0.162 0.000 1.087 136 S HN 1.137 nan 8.310 nan 0.000 0.474 137 V N -0.935 118.862 119.914 -0.194 0.000 3.102 137 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 137 V C -1.078 174.899 176.094 -0.195 0.000 1.135 137 V CA -1.517 60.668 62.300 -0.191 0.000 1.022 137 V CB 0.818 32.568 31.823 -0.121 0.000 1.056 137 V HN 0.996 nan 8.190 nan 0.000 0.436 138 W N 0.355 121.613 121.300 -0.069 0.000 2.238 138 W HA 0.600 5.260 4.660 -0.000 0.000 0.321 138 W C 0.277 176.727 176.519 -0.115 0.000 1.293 138 W CA 0.014 57.322 57.345 -0.062 0.000 1.204 138 W CB 1.366 30.793 29.460 -0.054 0.000 1.167 138 W HN 0.621 nan 8.180 nan 0.000 0.553 139 T N 3.001 117.674 114.554 0.198 0.000 2.770 139 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 139 T C -0.562 174.090 174.700 -0.080 0.000 0.988 139 T CA -0.651 61.406 62.100 -0.071 0.000 0.957 139 T CB 0.874 69.627 68.868 -0.192 0.000 0.930 139 T HN 0.047 nan 8.240 nan 0.000 0.443 140 V N 4.443 124.256 119.914 -0.169 0.000 2.334 140 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 140 V C -0.638 175.359 176.094 -0.161 0.000 1.040 140 V CA -0.889 61.349 62.300 -0.104 0.000 0.866 140 V CB 0.092 31.860 31.823 -0.092 0.000 1.019 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 W N 5.881 127.206 121.300 0.041 0.000 2.387 141 W HA 0.526 5.186 4.660 0.000 0.000 0.310 141 W C -0.197 176.347 176.519 0.042 0.000 1.181 141 W CA -0.509 56.866 57.345 0.050 0.000 1.333 141 W CB 0.918 30.414 29.460 0.061 0.000 1.286 141 W HN 0.362 nan 8.180 nan 0.000 0.455 142 L N 5.610 126.970 121.223 0.229 0.000 2.272 142 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 142 L C -0.624 176.370 176.870 0.206 0.000 1.032 142 L CA -0.143 54.798 54.840 0.169 0.000 0.810 142 L CB 0.496 42.612 42.059 0.096 0.000 1.205 142 L HN 0.299 nan 8.230 nan 0.000 0.422 143 D N 5.083 125.605 120.400 0.204 0.000 2.492 143 D HA 0.358 4.998 4.640 -0.000 0.000 0.248 143 D C -1.037 175.429 176.300 0.276 0.000 1.101 143 D CA -0.202 53.950 54.000 0.253 0.000 0.840 143 D CB 2.561 43.531 40.800 0.283 0.000 1.209 143 D HN 0.244 nan 8.370 nan 0.000 0.524 144 V N 3.069 123.139 119.914 0.260 0.000 2.384 144 V HA 0.255 4.375 4.120 -0.000 0.000 0.287 144 V C -0.992 175.245 176.094 0.239 0.000 1.020 144 V CA -0.642 61.786 62.300 0.214 0.000 0.850 144 V CB 1.030 32.913 31.823 0.101 0.000 0.987 144 V HN 0.412 nan 8.190 nan 0.000 0.436 145 Y N 3.285 123.604 120.300 0.033 0.000 2.345 145 Y HA 0.470 5.020 4.550 -0.000 0.000 0.331 145 Y C 0.141 176.052 175.900 0.018 0.000 0.959 145 Y CA -0.852 57.267 58.100 0.032 0.000 1.204 145 Y CB 1.968 40.451 38.460 0.038 0.000 1.135 145 Y HN 0.402 nan 8.280 nan 0.000 0.477 146 V N 6.460 126.400 119.914 0.044 0.000 2.405 146 V HA 0.051 4.171 4.120 -0.000 0.000 0.264 146 V C 0.897 177.033 176.094 0.071 0.000 1.048 146 V CA 0.259 62.576 62.300 0.029 0.000 0.966 146 V CB 0.271 32.085 31.823 -0.016 0.000 1.015 146 V HN 0.821 nan 8.190 nan 0.000 0.477 147 L N 2.108 123.374 121.223 0.072 0.000 2.357 147 L HA 0.384 4.724 4.340 -0.000 0.000 0.211 147 L C 0.424 177.336 176.870 0.070 0.000 1.075 147 L CA 0.592 55.481 54.840 0.082 0.000 0.830 147 L CB 0.222 42.323 42.059 0.070 0.000 0.996 147 L HN 0.516 nan 8.230 nan 0.000 0.467 148 D N -0.848 119.582 120.400 0.050 0.000 2.620 148 D HA 0.171 4.811 4.640 -0.000 0.000 0.252 148 D C -1.426 174.912 176.300 0.065 0.000 1.207 148 D CA -0.497 53.539 54.000 0.061 0.000 0.884 148 D CB 1.207 42.025 40.800 0.030 0.000 1.262 148 D HN -0.068 nan 8.370 nan 0.000 0.552 149 Y N 2.231 122.537 120.300 0.010 0.000 2.636 149 Y HA 0.406 4.956 4.550 0.000 0.000 0.341 149 Y C 1.329 177.234 175.900 0.008 0.000 1.169 149 Y CA -0.156 57.948 58.100 0.008 0.000 1.498 149 Y CB 0.746 39.209 38.460 0.005 0.000 1.362 149 Y HN 0.550 nan 8.280 nan 0.000 0.494 150 G N 2.624 111.454 108.800 0.051 0.000 3.337 150 G HA2 0.419 4.379 3.960 -0.000 0.000 0.246 150 G HA3 0.419 4.379 3.960 -0.000 0.000 0.246 150 G C 0.398 175.330 174.900 0.053 0.000 1.131 150 G CA 0.154 45.295 45.100 0.068 0.000 0.773 150 G HN 1.032 nan 8.290 nan 0.000 0.544 151 G N 0.337 109.158 108.800 0.035 0.000 2.705 151 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 151 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 151 G C 0.032 174.892 174.900 -0.066 0.000 1.285 151 G CA 0.057 45.182 45.100 0.042 0.000 0.800 151 G HN 1.284 nan 8.290 nan 0.000 0.611 152 N N -0.952 117.721 118.700 -0.045 0.000 2.727 152 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 152 N C 1.413 176.865 175.510 -0.098 0.000 1.040 152 N CA 1.722 54.741 53.050 -0.052 0.000 0.712 152 N CB -0.974 37.488 38.487 -0.041 0.000 0.912 152 N HN 1.419 nan 8.380 nan 0.000 0.545 153 V N 0.022 119.811 119.914 -0.207 0.000 2.407 153 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 153 V C 2.330 178.357 176.094 -0.111 0.000 1.055 153 V CA 1.805 63.947 62.300 -0.263 0.000 1.049 153 V CB -0.463 31.057 31.823 -0.505 0.000 0.662 153 V HN 0.578 nan 8.190 nan 0.000 0.455 154 L N 0.552 121.739 121.223 -0.060 0.000 2.042 154 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 154 L C 2.026 178.905 176.870 0.015 0.000 1.076 154 L CA 2.229 57.061 54.840 -0.014 0.000 0.749 154 L CB -0.899 41.160 42.059 -0.000 0.000 0.893 154 L HN 0.324 nan 8.230 nan 0.000 0.432 155 D N -0.234 120.191 120.400 0.043 0.000 2.144 155 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 155 D C 2.216 178.556 176.300 0.067 0.000 0.978 155 D CA 1.465 55.525 54.000 0.101 0.000 0.833 155 D CB -0.276 40.655 40.800 0.218 0.000 0.961 155 D HN 0.505 nan 8.370 nan 0.000 0.470 156 A N 0.111 122.951 122.820 0.033 0.000 1.930 156 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 156 A C 2.458 180.038 177.584 -0.006 0.000 1.175 156 A CA 1.041 53.080 52.037 0.002 0.000 0.627 156 A CB -0.871 18.111 19.000 -0.029 0.000 0.815 156 A HN 0.328 nan 8.150 nan 0.000 0.443 157 C N -1.298 117.998 119.300 -0.006 0.000 2.462 157 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 157 C C 3.054 178.057 174.990 0.021 0.000 1.253 157 C CA 1.593 60.614 59.018 0.005 0.000 1.713 157 C CB -1.400 26.340 27.740 -0.000 0.000 2.049 157 C HN 0.637 nan 8.230 nan 0.000 0.477 158 T N 1.663 116.233 114.554 0.027 0.000 2.699 158 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 158 T C 1.661 176.382 174.700 0.036 0.000 1.036 158 T CA 1.468 63.591 62.100 0.038 0.000 1.147 158 T CB -0.366 68.530 68.868 0.046 0.000 0.862 158 T HN 0.455 nan 8.240 nan 0.000 0.446 159 L N 0.666 121.900 121.223 0.018 0.000 1.994 159 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 159 L C 3.094 179.967 176.870 0.004 0.000 1.071 159 L CA 1.404 56.242 54.840 -0.002 0.000 0.745 159 L CB -0.788 41.249 42.059 -0.035 0.000 0.892 159 L HN 0.232 nan 8.230 nan 0.000 0.431 160 A N -0.507 122.315 122.820 0.003 0.000 1.892 160 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 160 A C 2.502 180.110 177.584 0.041 0.000 1.188 160 A CA 2.345 54.390 52.037 0.013 0.000 0.631 160 A CB -0.771 18.238 19.000 0.015 0.000 0.822 160 A HN 0.410 nan 8.150 nan 0.000 0.447 161 S N -0.556 115.173 115.700 0.048 0.000 2.354 161 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 161 S C 1.940 176.585 174.600 0.075 0.000 1.035 161 S CA 1.514 59.749 58.200 0.060 0.000 1.037 161 S CB -0.724 62.509 63.200 0.055 0.000 0.956 161 S HN 0.345 nan 8.310 nan 0.000 0.428 162 V N 2.184 122.152 119.914 0.090 0.000 2.282 162 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 162 V C 2.640 178.856 176.094 0.203 0.000 1.057 162 V CA 1.951 64.343 62.300 0.154 0.000 1.032 162 V CB -1.265 30.645 31.823 0.145 0.000 0.645 162 V HN 0.567 nan 8.190 nan 0.000 0.447 163 A N -0.320 122.570 122.820 0.117 0.000 1.902 163 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 163 A C 2.410 180.064 177.584 0.117 0.000 1.181 163 A CA 2.144 54.245 52.037 0.106 0.000 0.623 163 A CB -0.788 18.234 19.000 0.036 0.000 0.818 163 A HN 0.611 nan 8.150 nan 0.000 0.443 164 A N -0.398 122.473 122.820 0.084 0.000 1.933 164 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 164 A C 2.155 179.767 177.584 0.046 0.000 1.175 164 A CA 1.424 53.500 52.037 0.064 0.000 0.628 164 A CB -0.539 18.497 19.000 0.060 0.000 0.814 164 A HN 0.474 nan 8.150 nan 0.000 0.444 165 L N -2.482 118.768 121.223 0.044 0.000 2.056 165 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 165 L C 2.444 179.260 176.870 -0.089 0.000 1.078 165 L CA 1.281 56.098 54.840 -0.039 0.000 0.749 165 L CB -0.536 41.485 42.059 -0.064 0.000 0.901 165 L HN 0.455 nan 8.230 nan 0.000 0.433 166 Y N -0.524 119.761 120.300 -0.026 0.000 2.439 166 Y HA -0.160 4.390 4.550 -0.000 0.000 0.292 166 Y C 2.446 178.326 175.900 -0.033 0.000 1.130 166 Y CA 1.207 59.291 58.100 -0.027 0.000 1.254 166 Y CB -0.142 38.313 38.460 -0.009 0.000 1.000 166 Y HN 0.266 nan 8.280 nan 0.000 0.554 167 N N -0.496 118.262 118.700 0.096 0.000 2.373 167 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 167 N C -0.216 175.281 175.510 -0.021 0.000 1.082 167 N CA 0.193 53.270 53.050 0.045 0.000 0.885 167 N CB 0.234 38.753 38.487 0.054 0.000 0.977 167 N HN 0.074 nan 8.380 nan 0.000 0.462 168 T N 1.675 116.191 114.554 -0.063 0.000 2.902 168 T HA 0.073 4.423 4.350 -0.000 0.000 0.301 168 T C -0.044 174.537 174.700 -0.199 0.000 1.012 168 T CA 0.421 62.445 62.100 -0.127 0.000 1.151 168 T CB 1.012 69.788 68.868 -0.153 0.000 0.946 168 T HN 0.008 nan 8.240 nan 0.000 0.542 169 K N 2.610 122.848 120.400 -0.270 0.000 2.235 169 K HA 0.510 4.830 4.320 -0.000 0.000 0.266 169 K C -0.677 175.500 176.600 -0.706 0.000 0.980 169 K CA -0.496 55.539 56.287 -0.419 0.000 0.849 169 K CB 1.279 33.537 32.500 -0.404 0.000 1.098 169 K HN 0.346 nan 8.250 nan 0.000 0.445 170 V N 4.192 123.735 119.914 -0.620 0.000 2.567 170 V HA 0.380 4.500 4.120 -0.000 0.000 0.289 170 V C -0.369 175.390 176.094 -0.559 0.000 1.049 170 V CA -0.769 61.129 62.300 -0.670 0.000 0.969 170 V CB 0.440 31.955 31.823 -0.514 0.000 0.995 170 V HN 0.576 nan 8.190 nan 0.000 0.471 171 Y N 0.969 121.220 120.300 -0.081 0.000 2.568 171 Y HA 0.638 5.188 4.550 -0.000 0.000 0.327 171 Y C 0.796 176.797 175.900 0.169 0.000 1.163 171 Y CA -0.915 57.222 58.100 0.061 0.000 1.219 171 Y CB 0.902 39.414 38.460 0.086 0.000 1.308 171 Y HN 0.620 nan 8.280 nan 0.000 0.503 172 K N 0.747 121.337 120.400 0.317 0.000 2.401 172 K HA 0.525 4.845 4.320 -0.000 0.000 0.278 172 K C -0.520 176.210 176.600 0.217 0.000 1.018 172 K CA -0.298 56.117 56.287 0.215 0.000 0.981 172 K CB -0.262 32.323 32.500 0.141 0.000 0.933 172 K HN 0.512 nan 8.250 nan 0.000 0.477 183 N N 2.250 120.989 118.700 0.065 0.000 3.040 183 N HA 0.235 4.975 4.740 -0.000 0.000 0.305 183 N C 0.746 176.222 175.510 -0.056 0.000 1.611 183 N CA -0.325 52.734 53.050 0.014 0.000 1.049 183 N CB 0.727 39.241 38.487 0.045 0.000 1.342 183 N HN 0.684 nan 8.380 nan 0.000 0.497 184 K N 0.439 120.715 120.400 -0.207 0.000 2.640 184 K HA -0.109 4.211 4.320 -0.000 0.000 0.193 184 K C 0.385 176.678 176.600 -0.512 0.000 1.036 184 K CA 0.681 56.594 56.287 -0.624 0.000 0.962 184 K CB 0.015 32.148 32.500 -0.612 0.000 0.791 184 K HN 0.454 nan 8.250 nan 0.000 0.491 185 N N -1.142 117.460 118.700 -0.163 0.000 2.177 185 N HA 0.001 4.741 4.740 -0.000 0.000 0.218 185 N C -0.321 175.228 175.510 0.065 0.000 1.182 185 N CA -0.006 53.022 53.050 -0.037 0.000 0.882 185 N CB 0.316 38.782 38.487 -0.034 0.000 1.052 185 N HN 0.055 nan 8.380 nan 0.000 0.519 186 E N 0.410 120.680 120.200 0.116 0.000 2.145 186 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 186 E C -1.065 175.686 176.600 0.252 0.000 0.906 186 E CA -0.920 55.568 56.400 0.146 0.000 0.761 186 E CB 1.426 31.187 29.700 0.101 0.000 1.116 186 E HN 0.154 nan 8.360 nan 0.000 0.408 187 V N 4.092 124.111 119.914 0.174 0.000 2.364 187 V HA 0.121 4.241 4.120 -0.000 0.000 0.272 187 V C 1.362 177.469 176.094 0.021 0.000 1.036 187 V CA -0.338 62.009 62.300 0.078 0.000 0.880 187 V CB 0.958 32.785 31.823 0.006 0.000 0.991 187 V HN 0.788 nan 8.190 nan 0.000 0.460 188 V N 4.346 124.260 119.914 0.000 0.000 2.346 188 V HA 0.300 4.420 4.120 -0.000 0.000 0.244 188 V C 1.245 177.316 176.094 -0.038 0.000 1.037 188 V CA 2.004 64.307 62.300 0.004 0.000 1.029 188 V CB -0.119 31.729 31.823 0.043 0.000 0.663 188 V HN 1.012 nan 8.190 nan 0.000 0.454 189 G N -1.323 107.419 108.800 -0.096 0.000 2.428 189 G HA2 0.372 4.332 3.960 -0.000 0.000 0.305 189 G HA3 0.372 4.332 3.960 -0.000 0.000 0.305 189 G C -1.481 173.318 174.900 -0.167 0.000 1.260 189 G CA -0.695 44.342 45.100 -0.105 0.000 0.853 189 G HN 0.072 nan 8.290 nan 0.000 0.480 190 K N -0.750 119.560 120.400 -0.150 0.000 2.280 190 K HA 0.642 4.962 4.320 -0.000 0.000 0.234 190 K C -0.779 175.693 176.600 -0.212 0.000 1.028 190 K CA -0.896 55.281 56.287 -0.184 0.000 0.882 190 K CB 1.775 34.193 32.500 -0.137 0.000 1.194 190 K HN 0.171 nan 8.250 nan 0.000 0.458 191 L N 2.826 123.898 121.223 -0.252 0.000 2.461 191 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 191 L C -1.895 174.834 176.870 -0.236 0.000 1.197 191 L CA -1.491 53.192 54.840 -0.261 0.000 0.836 191 L CB -0.263 41.628 42.059 -0.279 0.000 1.105 191 L HN 0.447 nan 8.230 nan 0.000 0.477 192 P HA 0.085 nan 4.420 nan 0.000 0.259 192 P C -0.853 176.320 177.300 -0.212 0.000 1.635 192 P CA 0.154 63.154 63.100 -0.166 0.000 1.199 192 P CB -0.227 31.402 31.700 -0.118 0.000 1.850 193 L N 3.287 124.347 121.223 -0.270 0.000 2.287 193 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 193 L C 1.572 178.292 176.870 -0.249 0.000 1.022 193 L CA -0.612 54.028 54.840 -0.333 0.000 0.814 193 L CB 1.093 42.762 42.059 -0.649 0.000 1.217 193 L HN 0.069 nan 8.230 nan 0.000 0.420 194 N N 2.305 120.795 118.700 -0.350 0.000 2.207 194 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 194 N C -0.691 174.626 175.510 -0.322 0.000 1.020 194 N CA 1.176 53.941 53.050 -0.475 0.000 0.858 194 N CB 0.265 38.221 38.487 -0.885 0.000 0.991 194 N HN 0.531 nan 8.380 nan 0.000 0.427 195 Y N -2.622 117.755 120.300 0.128 0.000 2.702 195 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 195 Y C -2.971 173.071 175.900 0.237 0.000 1.203 195 Y CA -2.692 55.515 58.100 0.180 0.000 1.072 195 Y CB -0.005 38.512 38.460 0.095 0.000 1.327 195 Y HN -0.193 nan 8.280 nan 0.000 0.456 196 P HA 0.422 nan 4.420 nan 0.000 0.274 196 P C -0.955 176.487 177.300 0.237 0.000 1.246 196 P CA -0.262 63.010 63.100 0.287 0.000 0.795 196 P CB 2.071 33.795 31.700 0.040 0.000 1.006 197 V N 0.919 120.938 119.914 0.175 0.000 2.709 197 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 197 V C 0.171 176.322 176.094 0.094 0.000 1.062 197 V CA -0.776 61.604 62.300 0.133 0.000 0.901 197 V CB 2.175 34.085 31.823 0.145 0.000 1.003 197 V HN 0.492 nan 8.190 nan 0.000 0.425 198 V N 1.307 121.279 119.914 0.097 0.000 2.628 198 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 198 V C -0.207 175.971 176.094 0.139 0.000 1.045 198 V CA -0.329 62.024 62.300 0.087 0.000 0.905 198 V CB 1.879 33.729 31.823 0.045 0.000 0.997 198 V HN 0.787 nan 8.190 nan 0.000 0.436 199 T N 5.358 119.985 114.554 0.122 0.000 2.779 199 T HA 0.737 5.087 4.350 -0.000 0.000 0.280 199 T C -0.627 174.206 174.700 0.222 0.000 0.987 199 T CA 0.023 62.213 62.100 0.151 0.000 0.966 199 T CB 1.077 69.999 68.868 0.090 0.000 0.933 199 T HN 0.587 nan 8.240 nan 0.000 0.442 200 I N 2.619 123.372 120.570 0.304 0.000 2.389 200 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 200 I C 0.212 176.509 176.117 0.299 0.000 0.999 200 I CA -0.072 61.453 61.300 0.376 0.000 1.129 200 I CB 1.875 40.128 38.000 0.421 0.000 1.288 200 I HN 0.491 nan 8.210 nan 0.000 0.444 201 S N 4.929 120.748 115.700 0.198 0.000 2.457 201 S HA 0.615 5.085 4.470 -0.000 0.000 0.289 201 S C -0.367 174.281 174.600 0.080 0.000 1.163 201 S CA -0.586 57.679 58.200 0.109 0.000 1.078 201 S CB 1.281 64.507 63.200 0.045 0.000 0.987 201 S HN 0.286 nan 8.310 nan 0.000 0.482 202 V N 3.161 123.146 119.914 0.118 0.000 2.378 202 V HA 0.647 4.767 4.120 -0.000 0.000 0.288 202 V C 0.257 176.387 176.094 0.062 0.000 1.016 202 V CA -0.755 61.600 62.300 0.092 0.000 0.840 202 V CB 1.177 33.101 31.823 0.169 0.000 0.994 202 V HN 0.965 nan 8.190 nan 0.000 0.431 203 A N 4.366 127.203 122.820 0.028 0.000 2.304 203 A HA 0.767 5.087 4.320 -0.000 0.000 0.301 203 A C -0.076 177.541 177.584 0.055 0.000 1.132 203 A CA -0.607 51.455 52.037 0.041 0.000 0.819 203 A CB 0.843 19.868 19.000 0.042 0.000 1.094 203 A HN 0.798 nan 8.150 nan 0.000 0.492 204 K N 2.267 122.709 120.400 0.069 0.000 2.419 204 K HA 0.484 4.804 4.320 -0.000 0.000 0.244 204 K C -1.544 175.126 176.600 0.116 0.000 1.045 204 K CA -0.101 56.235 56.287 0.082 0.000 1.004 204 K CB 0.474 33.011 32.500 0.061 0.000 1.376 204 K HN 0.309 nan 8.250 nan 0.000 0.460 205 V N 4.935 124.962 119.914 0.189 0.000 2.350 205 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 205 V C 0.643 176.917 176.094 0.300 0.000 1.028 205 V CA -0.057 62.403 62.300 0.266 0.000 0.860 205 V CB 0.496 32.595 31.823 0.461 0.000 0.990 205 V HN 1.093 nan 8.190 nan 0.000 0.453 206 D N 3.900 124.412 120.400 0.186 0.000 4.454 206 D HA -0.289 4.351 4.640 -0.000 0.000 0.140 206 D C 1.189 177.514 176.300 0.042 0.000 0.720 206 D CA 2.336 56.421 54.000 0.142 0.000 1.158 206 D CB -0.472 40.484 40.800 0.261 0.000 0.598 206 D HN 0.778 nan 8.370 nan 0.000 0.553 207 K N -0.428 119.922 120.400 -0.083 0.000 2.592 207 K HA 0.317 4.637 4.320 -0.000 0.000 0.203 207 K C -0.621 175.722 176.600 -0.428 0.000 1.070 207 K CA -0.449 55.670 56.287 -0.279 0.000 1.062 207 K CB 0.316 32.594 32.500 -0.369 0.000 0.814 207 K HN 0.353 nan 8.250 nan 0.000 0.502 208 Y N 0.842 121.188 120.300 0.076 0.000 2.468 208 Y HA 0.485 5.035 4.550 -0.000 0.000 0.342 208 Y C -0.259 175.627 175.900 -0.022 0.000 1.021 208 Y CA -1.314 56.800 58.100 0.023 0.000 1.079 208 Y CB 1.670 40.147 38.460 0.028 0.000 1.226 208 Y HN -0.131 nan 8.280 nan 0.000 0.460 209 L N 3.027 124.304 121.223 0.089 0.000 2.307 209 L HA 0.701 5.041 4.340 -0.000 0.000 0.284 209 L C -1.036 175.795 176.870 -0.066 0.000 1.023 209 L CA -0.937 53.916 54.840 0.021 0.000 0.810 209 L CB 1.439 43.514 42.059 0.026 0.000 1.231 209 L HN 0.345 nan 8.230 nan 0.000 0.423 210 V N 4.033 123.891 119.914 -0.092 0.000 2.482 210 V HA 0.302 4.422 4.120 -0.000 0.000 0.295 210 V C -0.015 176.007 176.094 -0.120 0.000 1.026 210 V CA -0.664 61.526 62.300 -0.183 0.000 0.856 210 V CB 2.298 33.946 31.823 -0.292 0.000 1.001 210 V HN 0.402 nan 8.190 nan 0.000 0.424 211 V N 4.158 123.990 119.914 -0.137 0.000 2.614 211 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 211 V C 0.507 176.420 176.094 -0.301 0.000 1.049 211 V CA 0.156 62.359 62.300 -0.162 0.000 1.038 211 V CB 1.003 32.751 31.823 -0.125 0.000 0.980 211 V HN 1.159 nan 8.190 nan 0.000 0.481 212 D N 4.371 124.536 120.400 -0.391 0.000 3.205 212 D HA -0.125 4.515 4.640 -0.000 0.000 0.227 212 D C -2.306 173.855 176.300 -0.231 0.000 1.171 212 D CA -0.041 53.678 54.000 -0.468 0.000 0.929 212 D CB 0.055 40.228 40.800 -1.045 0.000 0.900 212 D HN 0.402 nan 8.370 nan 0.000 0.404 213 P HA 0.155 nan 4.420 nan 0.000 0.276 213 P C 0.055 177.345 177.300 -0.016 0.000 1.230 213 P CA -0.297 62.780 63.100 -0.038 0.000 0.776 213 P CB 0.864 32.568 31.700 0.007 0.000 0.888 214 D N 2.856 123.263 120.400 0.012 0.000 2.425 214 D HA -0.012 4.628 4.640 -0.000 0.000 0.274 214 D C 1.312 177.645 176.300 0.055 0.000 1.242 214 D CA -0.480 53.535 54.000 0.026 0.000 1.060 214 D CB -0.071 40.746 40.800 0.029 0.000 1.112 214 D HN 0.073 nan 8.370 nan 0.000 0.561 215 L N 0.136 121.399 121.223 0.066 0.000 2.012 215 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 215 L C 1.707 178.616 176.870 0.066 0.000 1.073 215 L CA 1.997 56.889 54.840 0.087 0.000 0.748 215 L CB -0.967 41.144 42.059 0.087 0.000 0.891 215 L HN 0.335 nan 8.230 nan 0.000 0.431 216 D N -0.572 119.859 120.400 0.050 0.000 2.117 216 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 216 D C 2.164 178.493 176.300 0.049 0.000 0.987 216 D CA 1.313 55.335 54.000 0.037 0.000 0.829 216 D CB 0.036 40.850 40.800 0.023 0.000 0.961 216 D HN 0.460 nan 8.370 nan 0.000 0.460 217 E N 0.360 120.606 120.200 0.077 0.000 2.150 217 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 217 E C 1.907 178.565 176.600 0.097 0.000 0.985 217 E CA 0.583 57.054 56.400 0.118 0.000 0.814 217 E CB 0.045 29.845 29.700 0.166 0.000 0.752 217 E HN 0.355 nan 8.360 nan 0.000 0.466 218 E N 0.129 120.375 120.200 0.078 0.000 2.150 218 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 218 E C 1.930 178.566 176.600 0.059 0.000 0.985 218 E CA 1.197 57.641 56.400 0.073 0.000 0.814 218 E CB 0.111 29.864 29.700 0.088 0.000 0.752 218 E HN 0.200 nan 8.360 nan 0.000 0.466 219 S N 0.305 116.034 115.700 0.048 0.000 2.562 219 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 219 S C 1.821 176.437 174.600 0.026 0.000 0.975 219 S CA 0.250 58.468 58.200 0.029 0.000 0.918 219 S CB -0.366 62.843 63.200 0.016 0.000 0.772 219 S HN 0.403 nan 8.310 nan 0.000 0.531 220 I N -1.119 119.473 120.570 0.036 0.000 4.139 220 I HA 0.397 4.567 4.170 -0.000 0.000 0.335 220 I C 0.721 176.872 176.117 0.056 0.000 1.327 220 I CA -0.811 60.509 61.300 0.033 0.000 1.112 220 I CB -0.068 37.939 38.000 0.011 0.000 1.058 220 I HN 0.224 nan 8.210 nan 0.000 0.396 221 M N 0.571 120.213 119.600 0.070 0.000 2.226 221 M HA 0.287 4.767 4.480 -0.000 0.000 0.324 221 M C -0.025 176.310 176.300 0.058 0.000 1.112 221 M CA 0.314 55.664 55.300 0.083 0.000 1.176 221 M CB 0.796 33.446 32.600 0.082 0.000 1.430 221 M HN -0.096 nan 8.290 nan 0.000 0.462 222 D N 1.715 122.150 120.400 0.059 0.000 2.106 222 D HA 0.258 4.898 4.640 -0.000 0.000 0.203 222 D C 0.337 176.657 176.300 0.033 0.000 0.977 222 D CA 1.547 55.572 54.000 0.041 0.000 0.844 222 D CB 0.136 40.960 40.800 0.039 0.000 1.002 222 D HN 0.740 nan 8.370 nan 0.000 0.461 223 A N -0.438 122.403 122.820 0.036 0.000 2.610 223 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 223 A C -1.275 176.326 177.584 0.029 0.000 1.086 223 A CA -0.798 51.254 52.037 0.025 0.000 0.677 223 A CB 1.690 20.699 19.000 0.015 0.000 1.278 223 A HN 0.064 nan 8.150 nan 0.000 0.414 224 K N 0.404 120.815 120.400 0.017 0.000 2.328 224 K HA 0.871 5.191 4.320 -0.000 0.000 0.246 224 K C -1.371 175.219 176.600 -0.018 0.000 0.955 224 K CA -0.602 55.694 56.287 0.015 0.000 0.817 224 K CB 2.262 34.773 32.500 0.020 0.000 1.208 224 K HN 0.743 nan 8.250 nan 0.000 0.432 225 I N 1.147 121.702 120.570 -0.025 0.000 2.545 225 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 225 I C -1.487 174.513 176.117 -0.194 0.000 1.040 225 I CA -0.476 60.738 61.300 -0.144 0.000 1.068 225 I CB 2.324 40.233 38.000 -0.153 0.000 1.251 225 I HN 0.808 nan 8.210 nan 0.000 0.424 226 S N 6.862 122.364 115.700 -0.329 0.000 2.478 226 S HA 0.607 5.077 4.470 -0.000 0.000 0.312 226 S C -0.955 173.402 174.600 -0.406 0.000 1.094 226 S CA -0.369 57.708 58.200 -0.205 0.000 1.081 226 S CB 0.941 64.084 63.200 -0.094 0.000 1.007 226 S HN 0.378 nan 8.310 nan 0.000 0.475 227 F N 1.373 121.322 119.950 -0.002 0.000 2.444 227 F HA 0.466 4.993 4.527 0.000 0.000 0.342 227 F C 0.753 176.436 175.800 -0.194 0.000 1.121 227 F CA -0.554 57.363 58.000 -0.138 0.000 0.997 227 F CB 1.659 40.590 39.000 -0.115 0.000 1.130 227 F HN 0.365 nan 8.300 nan 0.000 0.454 228 S N 2.815 118.426 115.700 -0.149 0.000 2.489 228 S HA 0.596 5.066 4.470 -0.000 0.000 0.291 228 S C -1.270 173.147 174.600 -0.304 0.000 1.151 228 S CA -0.522 57.611 58.200 -0.110 0.000 1.082 228 S CB 0.552 63.721 63.200 -0.052 0.000 1.019 228 S HN 0.427 nan 8.310 nan 0.000 0.492 229 Y N 0.730 121.063 120.300 0.056 0.000 2.462 229 Y HA 0.417 4.967 4.550 -0.000 0.000 0.346 229 Y C 0.967 176.844 175.900 -0.039 0.000 0.976 229 Y CA -0.960 57.146 58.100 0.009 0.000 1.044 229 Y CB 1.638 40.097 38.460 -0.002 0.000 1.230 229 Y HN 0.644 nan 8.280 nan 0.000 0.455 230 T N -1.150 113.436 114.554 0.054 0.000 2.847 230 T HA 0.261 4.611 4.350 -0.000 0.000 0.279 230 T C -2.165 172.457 174.700 -0.129 0.000 0.984 230 T CA -2.093 59.911 62.100 -0.159 0.000 0.988 230 T CB 1.480 70.085 68.868 -0.439 0.000 1.040 230 T HN 0.306 nan 8.240 nan 0.000 0.528 231 P HA -0.056 nan 4.420 nan 0.000 0.219 231 P C 0.750 177.986 177.300 -0.107 0.000 1.146 231 P CA 1.031 64.059 63.100 -0.120 0.000 0.808 231 P CB -0.095 31.550 31.700 -0.091 0.000 0.779 232 D N -0.322 119.999 120.400 -0.132 0.000 2.561 232 D HA 0.026 4.666 4.640 -0.000 0.000 0.232 232 D C 0.155 176.425 176.300 -0.050 0.000 1.198 232 D CA -0.674 53.279 54.000 -0.079 0.000 0.826 232 D CB -0.814 39.950 40.800 -0.060 0.000 0.992 232 D HN -0.158 nan 8.370 nan 0.000 0.490 233 L N -0.637 120.568 121.223 -0.030 0.000 3.597 233 L HA -0.247 4.093 4.340 -0.000 0.000 0.440 233 L C 0.108 177.055 176.870 0.129 0.000 1.277 233 L CA 0.598 55.462 54.840 0.041 0.000 0.852 233 L CB -2.164 39.855 42.059 -0.067 0.000 1.708 233 L HN 0.352 nan 8.230 nan 0.000 0.885 234 K N 0.308 120.769 120.400 0.102 0.000 2.201 234 K HA 0.552 4.872 4.320 -0.000 0.000 0.278 234 K C 0.435 177.085 176.600 0.082 0.000 1.027 234 K CA -0.753 55.580 56.287 0.076 0.000 0.909 234 K CB 0.684 33.189 32.500 0.009 0.000 1.062 234 K HN 0.240 nan 8.250 nan 0.000 0.465 235 I N 4.312 124.897 120.570 0.025 0.000 2.598 235 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 235 I C 0.713 176.778 176.117 -0.087 0.000 1.140 235 I CA -0.052 61.161 61.300 -0.146 0.000 1.420 235 I CB 0.978 38.930 38.000 -0.080 0.000 1.387 235 I HN 0.454 nan 8.210 nan 0.000 0.553 236 V N 5.037 124.878 119.914 -0.121 0.000 3.432 236 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 236 V C 0.491 176.556 176.094 -0.048 0.000 1.464 236 V CA 0.366 62.636 62.300 -0.050 0.000 1.046 236 V CB 0.787 32.599 31.823 -0.018 0.000 0.887 236 V HN 0.969 nan 8.190 nan 0.000 0.441 237 G N 0.484 109.234 108.800 -0.082 0.000 2.476 237 G HA2 0.513 4.473 3.960 -0.000 0.000 0.309 237 G HA3 0.513 4.473 3.960 -0.000 0.000 0.309 237 G C -1.566 173.257 174.900 -0.127 0.000 1.575 237 G CA -0.463 44.590 45.100 -0.078 0.000 0.913 237 G HN 0.026 nan 8.290 nan 0.000 0.623 238 I N 0.724 121.206 120.570 -0.147 0.000 2.582 238 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 238 I C -0.574 175.408 176.117 -0.225 0.000 1.066 238 I CA -0.900 60.234 61.300 -0.278 0.000 1.053 238 I CB 2.639 40.466 38.000 -0.290 0.000 1.241 238 I HN 0.434 nan 8.210 nan 0.000 0.421 239 Q N 5.814 125.453 119.800 -0.267 0.000 2.337 239 Q HA 0.280 4.620 4.340 -0.000 0.000 0.260 239 Q C -1.029 174.864 176.000 -0.177 0.000 0.982 239 Q CA -0.603 55.098 55.803 -0.170 0.000 0.734 239 Q CB 1.514 30.186 28.738 -0.110 0.000 1.272 239 Q HN 0.450 nan 8.270 nan 0.000 0.461 240 K N 1.927 122.241 120.400 -0.143 0.000 2.350 240 K HA 0.470 4.790 4.320 -0.000 0.000 0.279 240 K C -1.035 175.528 176.600 -0.061 0.000 1.027 240 K CA 0.124 56.350 56.287 -0.101 0.000 0.969 240 K CB 0.801 33.258 32.500 -0.072 0.000 0.954 240 K HN 0.593 nan 8.250 nan 0.000 0.474 241 S N 2.081 117.756 115.700 -0.042 0.000 2.543 241 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 241 S C -1.135 173.463 174.600 -0.003 0.000 1.148 241 S CA 0.273 58.461 58.200 -0.019 0.000 0.914 241 S CB 1.401 64.591 63.200 -0.017 0.000 1.096 241 S HN 1.074 nan 8.310 nan 0.000 0.471 242 G N 3.162 111.964 108.800 0.003 0.000 2.428 242 G HA2 0.044 4.004 3.960 -0.000 0.000 0.681 242 G HA3 0.044 4.004 3.960 -0.000 0.000 0.681 242 G C -1.046 173.859 174.900 0.007 0.000 1.340 242 G CA -0.850 44.257 45.100 0.011 0.000 0.915 242 G HN 0.747 nan 8.290 nan 0.000 0.645 243 K N 0.664 121.070 120.400 0.009 0.000 3.100 243 K HA 0.455 4.775 4.320 -0.000 0.000 0.256 243 K C 0.971 177.576 176.600 0.009 0.000 1.146 243 K CA 0.463 56.754 56.287 0.007 0.000 1.233 243 K CB 0.440 32.943 32.500 0.005 0.000 1.226 243 K HN 1.007 nan 8.250 nan 0.000 0.442 244 G N -0.088 108.718 108.800 0.010 0.000 2.682 244 G HA2 0.378 4.338 3.960 -0.000 0.000 0.303 244 G HA3 0.378 4.338 3.960 -0.000 0.000 0.303 244 G C -1.212 173.694 174.900 0.009 0.000 1.341 244 G CA -0.662 44.445 45.100 0.011 0.000 0.784 244 G HN 0.154 nan 8.290 nan 0.000 0.497 245 S N -1.417 114.290 115.700 0.011 0.000 2.689 245 S HA 0.858 5.328 4.470 -0.000 0.000 0.306 245 S C -0.483 174.125 174.600 0.014 0.000 1.104 245 S CA -0.694 57.511 58.200 0.009 0.000 0.973 245 S CB 2.140 65.345 63.200 0.007 0.000 1.121 245 S HN 0.749 nan 8.310 nan 0.000 0.523 246 M N 2.204 121.812 119.600 0.014 0.000 2.446 246 M HA 0.445 4.925 4.480 -0.000 0.000 0.294 246 M C -0.206 176.105 176.300 0.018 0.000 1.158 246 M CA -0.449 54.863 55.300 0.020 0.000 0.899 246 M CB 2.440 35.056 32.600 0.027 0.000 1.687 246 M HN 1.069 nan 8.290 nan 0.000 0.455 247 S N 2.702 118.412 115.700 0.017 0.000 2.624 247 S HA 0.342 4.812 4.470 -0.000 0.000 0.263 247 S C 0.873 175.486 174.600 0.021 0.000 1.287 247 S CA -0.605 57.603 58.200 0.014 0.000 0.990 247 S CB 0.697 63.901 63.200 0.006 0.000 0.950 247 S HN 0.809 nan 8.310 nan 0.000 0.561 248 L N 0.771 122.005 121.223 0.018 0.000 2.027 248 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 248 L C 3.078 179.964 176.870 0.026 0.000 1.074 248 L CA 1.517 56.371 54.840 0.023 0.000 0.745 248 L CB -0.619 41.450 42.059 0.017 0.000 0.898 248 L HN 0.772 nan 8.230 nan 0.000 0.433 249 Q N -0.388 119.423 119.800 0.017 0.000 2.291 249 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 249 Q C 1.590 177.601 176.000 0.019 0.000 0.976 249 Q CA 1.179 56.990 55.803 0.014 0.000 0.875 249 Q CB -0.051 28.689 28.738 0.004 0.000 0.927 249 Q HN 0.515 nan 8.270 nan 0.000 0.450 250 D N 0.511 120.927 120.400 0.026 0.000 2.103 250 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 250 D C 1.859 178.200 176.300 0.068 0.000 0.978 250 D CA 0.843 54.865 54.000 0.037 0.000 0.829 250 D CB -0.077 40.743 40.800 0.034 0.000 0.981 250 D HN 0.229 nan 8.370 nan 0.000 0.464 251 I N 1.135 121.756 120.570 0.086 0.000 2.226 251 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 251 I C 2.232 178.431 176.117 0.138 0.000 1.100 251 I CA 0.977 62.368 61.300 0.152 0.000 1.374 251 I CB -0.165 37.917 38.000 0.136 0.000 1.057 251 I HN -0.037 nan 8.210 nan 0.000 0.413 252 D N 0.892 121.335 120.400 0.072 0.000 2.108 252 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 252 D C 2.160 178.459 176.300 -0.002 0.000 0.995 252 D CA 1.792 55.810 54.000 0.031 0.000 0.834 252 D CB -0.131 40.681 40.800 0.020 0.000 0.967 252 D HN 0.353 nan 8.370 nan 0.000 0.446 253 Q N -0.088 119.715 119.800 0.006 0.000 2.061 253 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 253 Q C 2.286 178.274 176.000 -0.019 0.000 0.984 253 Q CA 1.627 57.425 55.803 -0.009 0.000 0.846 253 Q CB -0.223 28.516 28.738 0.002 0.000 0.902 253 Q HN 0.339 nan 8.270 nan 0.000 0.421 254 A N 1.480 124.315 122.820 0.024 0.000 1.892 254 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 254 A C 1.935 179.454 177.584 -0.107 0.000 1.188 254 A CA 2.070 54.141 52.037 0.057 0.000 0.631 254 A CB -0.697 18.436 19.000 0.223 0.000 0.822 254 A HN 0.512 nan 8.150 nan 0.000 0.447 255 E N 0.477 120.493 120.200 -0.308 0.000 2.106 255 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 255 E C 1.555 177.944 176.600 -0.352 0.000 0.984 255 E CA 1.724 57.665 56.400 -0.765 0.000 0.806 255 E CB -0.432 28.812 29.700 -0.761 0.000 0.750 255 E HN 0.536 nan 8.360 nan 0.000 0.458 256 N N 0.168 118.755 118.700 -0.189 0.000 2.084 256 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 256 N C 1.737 177.173 175.510 -0.123 0.000 1.030 256 N CA 2.208 55.181 53.050 -0.129 0.000 0.849 256 N CB -0.882 37.557 38.487 -0.080 0.000 1.012 256 N HN 0.361 nan 8.380 nan 0.000 0.423 257 T N 1.061 115.557 114.554 -0.095 0.000 2.708 257 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 257 T C 2.047 176.710 174.700 -0.062 0.000 1.037 257 T CA 1.492 63.555 62.100 -0.062 0.000 1.146 257 T CB -0.564 68.287 68.868 -0.028 0.000 0.865 257 T HN 0.323 nan 8.240 nan 0.000 0.435 258 A N 1.698 124.477 122.820 -0.067 0.000 1.917 258 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 258 A C 2.345 179.862 177.584 -0.112 0.000 1.182 258 A CA 2.096 54.144 52.037 0.018 0.000 0.633 258 A CB -0.648 18.382 19.000 0.050 0.000 0.819 258 A HN 0.455 nan 8.150 nan 0.000 0.448 259 R N -0.028 120.293 120.500 -0.297 0.000 2.075 259 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 259 R C 2.410 178.471 176.300 -0.397 0.000 1.114 259 R CA 1.704 57.417 56.100 -0.644 0.000 0.972 259 R CB -0.260 29.750 30.300 -0.484 0.000 0.869 259 R HN 0.637 nan 8.270 nan 0.000 0.437 260 S N -1.038 114.530 115.700 -0.221 0.000 2.453 260 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 260 S C 1.612 176.146 174.600 -0.110 0.000 1.005 260 S CA 1.271 59.382 58.200 -0.148 0.000 0.949 260 S CB -0.017 63.124 63.200 -0.099 0.000 0.774 260 S HN 0.298 nan 8.310 nan 0.000 0.510 261 T N 2.613 117.115 114.554 -0.086 0.000 2.809 261 T HA 0.200 4.550 4.350 -0.000 0.000 0.260 261 T C 2.285 176.946 174.700 -0.065 0.000 1.039 261 T CA 1.087 63.179 62.100 -0.012 0.000 1.141 261 T CB -0.815 68.116 68.868 0.106 0.000 0.869 261 T HN 0.594 nan 8.240 nan 0.000 0.437 262 A N 1.536 124.269 122.820 -0.143 0.000 1.958 262 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 262 A C 2.560 180.048 177.584 -0.159 0.000 1.178 262 A CA 1.877 53.809 52.037 -0.176 0.000 0.642 262 A CB -1.250 17.502 19.000 -0.413 0.000 0.816 262 A HN 0.381 nan 8.150 nan 0.000 0.453 263 V N -0.306 119.507 119.914 -0.168 0.000 2.255 263 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 263 V C 2.460 178.497 176.094 -0.096 0.000 1.051 263 V CA 2.465 64.690 62.300 -0.126 0.000 1.018 263 V CB -0.836 30.917 31.823 -0.117 0.000 0.641 263 V HN 0.445 nan 8.190 nan 0.000 0.445 264 K N 0.115 120.464 120.400 -0.086 0.000 2.009 264 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 264 K C 1.967 178.511 176.600 -0.093 0.000 1.049 264 K CA 1.425 57.670 56.287 -0.071 0.000 0.929 264 K CB -0.910 31.563 32.500 -0.045 0.000 0.714 264 K HN 0.306 nan 8.250 nan 0.000 0.440 265 L N 0.540 121.680 121.223 -0.138 0.000 2.083 265 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 265 L C 1.815 178.603 176.870 -0.137 0.000 1.083 265 L CA 1.449 56.165 54.840 -0.208 0.000 0.752 265 L CB -0.286 41.554 42.059 -0.366 0.000 0.899 265 L HN 0.172 nan 8.230 nan 0.000 0.433 266 L N -0.528 120.632 121.223 -0.105 0.000 2.056 266 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 266 L C 2.928 179.756 176.870 -0.070 0.000 1.078 266 L CA 1.701 56.495 54.840 -0.077 0.000 0.749 266 L CB -0.920 41.099 42.059 -0.067 0.000 0.901 266 L HN 0.427 nan 8.230 nan 0.000 0.433 267 E N -0.176 119.982 120.200 -0.070 0.000 2.150 267 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 267 E C 1.985 178.548 176.600 -0.062 0.000 0.985 267 E CA 1.409 57.771 56.400 -0.063 0.000 0.814 267 E CB -0.522 29.142 29.700 -0.059 0.000 0.752 267 E HN 0.628 nan 8.360 nan 0.000 0.466 268 E N -0.795 119.373 120.200 -0.054 0.000 2.072 268 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 268 E C 2.200 178.830 176.600 0.051 0.000 0.982 268 E CA 0.947 57.332 56.400 -0.025 0.000 0.803 268 E CB -0.067 29.628 29.700 -0.008 0.000 0.755 268 E HN 0.419 nan 8.360 nan 0.000 0.453 269 L N 1.762 122.997 121.223 0.021 0.000 2.042 269 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 269 L C 1.944 178.810 176.870 -0.007 0.000 1.076 269 L CA 1.921 56.778 54.840 0.028 0.000 0.749 269 L CB -0.253 41.777 42.059 -0.047 0.000 0.893 269 L HN -0.066 nan 8.230 nan 0.000 0.432 270 K N -0.562 119.800 120.400 -0.063 0.000 2.097 270 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 270 K C 2.135 178.684 176.600 -0.085 0.000 1.049 270 K CA 1.580 57.806 56.287 -0.102 0.000 0.933 270 K CB -0.123 32.319 32.500 -0.096 0.000 0.717 270 K HN 0.339 nan 8.250 nan 0.000 0.442 271 K N -0.237 120.108 120.400 -0.091 0.000 2.057 271 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 271 K C 1.971 178.476 176.600 -0.159 0.000 1.049 271 K CA 1.592 57.794 56.287 -0.142 0.000 0.931 271 K CB -0.169 32.211 32.500 -0.201 0.000 0.714 271 K HN 0.296 nan 8.250 nan 0.000 0.440 272 H N -0.529 118.505 119.070 -0.061 0.000 2.357 272 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 272 H C 1.533 176.830 175.328 -0.052 0.000 1.082 272 H CA 1.522 57.540 56.048 -0.049 0.000 1.342 272 H CB 0.013 29.746 29.762 -0.049 0.000 1.389 272 H HN 0.099 nan 8.280 nan 0.000 0.511 273 L N 0.760 122.005 121.223 0.036 0.000 2.805 273 L HA 0.499 4.839 4.340 -0.000 0.000 0.237 273 L C 1.373 178.206 176.870 -0.061 0.000 1.252 273 L CA 0.289 55.108 54.840 -0.036 0.000 1.064 273 L CB -1.567 40.404 42.059 -0.147 0.000 1.361 273 L HN 0.528 nan 8.230 nan 0.000 0.474 274 G N 0.000 108.777 108.800 -0.039 0.000 5.446 274 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 274 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925