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 2ghi_1_C DATA FIRST_RESID 2 DATA SEQUENCE LESFSLTSHE KKFGVNIEFS DVNFSYPKQT NHRTLKSINF FIPSGTTCAL DATA SEQUENCE VGHTGSGKST IAKLLYRFYD AEGDIKIGGK NVNKYNRNSI RSIIGIVPQD DATA SEQUENCE TILFNETIKY NILYGKLDAT XEEVIKATKS AQLYDFIEAL PKKWDTIVGX DATA SEQUENCE XGMKLXXGER QRIAIARCLL KDPKIVIFDE ATSSLDSKTE YLFQKAVEDL DATA SEQUENCE RKNRTLIIIA HRLSTISSAE SIILLNKGKI VEKGTHKDLL KLNGEYAEMW DATA SEQUENCE NMQ 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.890 176.870 0.033 0.000 1.165 2 L CA 0.000 54.842 54.840 0.003 0.000 0.813 2 L CB 0.000 42.059 42.059 0.000 0.000 0.961 3 E N 0.790 121.004 120.200 0.023 0.000 2.436 3 E HA 0.108 4.463 4.350 0.008 0.000 0.262 3 E C -0.661 176.078 176.600 0.232 0.000 1.063 3 E CA 0.186 56.640 56.400 0.090 0.000 0.944 3 E CB 0.885 30.616 29.700 0.053 0.000 0.950 3 E HN 0.416 nan 8.360 nan 0.000 0.444 4 S N 2.745 118.571 115.700 0.210 0.000 2.499 4 S HA 0.182 4.657 4.470 0.008 0.000 0.279 4 S C -0.668 174.049 174.600 0.194 0.000 1.219 4 S CA -0.604 57.718 58.200 0.205 0.000 1.062 4 S CB 0.247 63.505 63.200 0.096 0.000 0.978 4 S HN 0.437 nan 8.310 nan 0.000 0.489 5 F N 4.314 124.197 119.950 -0.112 0.000 2.623 5 F HA 0.219 4.751 4.527 0.008 0.000 0.383 5 F C 0.725 176.389 175.800 -0.227 0.000 1.077 5 F CA 0.595 58.277 58.000 -0.531 0.000 1.268 5 F CB 0.366 38.986 39.000 -0.635 0.000 1.053 5 F HN 0.495 nan 8.300 nan 0.000 0.571 6 S N 6.168 121.419 115.700 -0.749 0.000 2.569 6 S HA 0.763 5.238 4.470 0.008 0.000 0.280 6 S C -1.204 173.072 174.600 -0.540 0.000 1.111 6 S CA -1.106 56.851 58.200 -0.406 0.000 0.887 6 S CB 1.523 64.605 63.200 -0.195 0.000 1.095 6 S HN 0.664 nan 8.310 nan 0.000 0.476 7 L N 2.609 123.712 121.223 -0.200 0.000 2.343 7 L HA 0.556 4.901 4.340 0.008 0.000 0.275 7 L C 1.134 177.963 176.870 -0.069 0.000 1.056 7 L CA -0.705 54.081 54.840 -0.091 0.000 0.804 7 L CB 1.661 43.749 42.059 0.048 0.000 1.203 7 L HN 0.985 nan 8.230 nan 0.000 0.440 8 T N -2.066 112.473 114.554 -0.024 0.000 2.802 8 T HA 0.063 4.417 4.350 0.008 0.000 0.305 8 T C 1.281 176.001 174.700 0.034 0.000 1.053 8 T CA -0.159 61.949 62.100 0.013 0.000 1.058 8 T CB 0.916 69.816 68.868 0.054 0.000 0.988 8 T HN 0.722 nan 8.240 nan 0.000 0.539 9 S N -0.246 115.476 115.700 0.037 0.000 2.382 9 S HA -0.233 4.242 4.470 0.008 0.000 0.228 9 S C 1.860 176.482 174.600 0.037 0.000 1.027 9 S CA 1.079 59.291 58.200 0.020 0.000 0.991 9 S CB -1.062 62.150 63.200 0.020 0.000 0.823 9 S HN 0.854 nan 8.310 nan 0.000 0.469 10 H N 1.838 120.935 119.070 0.045 0.000 2.290 10 H HA -0.082 4.478 4.556 0.008 0.000 0.298 10 H C 2.127 177.533 175.328 0.131 0.000 1.087 10 H CA 2.189 58.318 56.048 0.134 0.000 1.291 10 H CB -0.270 29.597 29.762 0.175 0.000 1.369 10 H HN 0.581 nan 8.280 nan 0.000 0.492 11 E N 0.525 120.848 120.200 0.204 0.000 2.070 11 E HA -0.203 4.151 4.350 0.008 0.000 0.197 11 E C 2.414 179.034 176.600 0.033 0.000 1.004 11 E CA 1.390 57.875 56.400 0.141 0.000 0.805 11 E CB 0.017 29.807 29.700 0.149 0.000 0.744 11 E HN 0.461 nan 8.360 nan 0.000 0.451 12 K N 0.750 121.140 120.400 -0.016 0.000 2.063 12 K HA -0.163 4.162 4.320 0.008 0.000 0.208 12 K C 2.114 178.609 176.600 -0.174 0.000 1.048 12 K CA 1.248 57.495 56.287 -0.067 0.000 0.928 12 K CB -0.053 32.407 32.500 -0.066 0.000 0.713 12 K HN 0.030 nan 8.250 nan 0.000 0.442 13 K N -0.530 119.669 120.400 -0.334 0.000 2.097 13 K HA -0.072 4.253 4.320 0.008 0.000 0.205 13 K C 1.521 177.658 176.600 -0.771 0.000 1.050 13 K CA 1.199 57.061 56.287 -0.708 0.000 0.938 13 K CB 0.070 31.826 32.500 -1.239 0.000 0.718 13 K HN 0.104 nan 8.250 nan 0.000 0.442 14 F N -0.799 119.059 119.950 -0.154 0.000 2.789 14 F HA 0.280 4.811 4.527 0.008 0.000 0.320 14 F C 0.851 176.617 175.800 -0.057 0.000 1.079 14 F CA 0.203 58.118 58.000 -0.143 0.000 1.205 14 F CB 1.203 40.029 39.000 -0.290 0.000 1.046 14 F HN 0.105 nan 8.300 nan 0.000 0.586 15 G N 0.501 109.380 108.800 0.132 0.000 2.479 15 G HA2 0.263 4.228 3.960 0.008 0.000 0.686 15 G HA3 0.263 4.228 3.960 0.008 0.000 0.686 15 G C -1.466 173.514 174.900 0.134 0.000 1.295 15 G CA -0.740 44.424 45.100 0.107 0.000 0.922 15 G HN 0.552 nan 8.290 nan 0.000 0.582 16 V N -1.995 117.979 119.914 0.100 0.000 2.864 16 V HA 0.759 4.884 4.120 0.008 0.000 0.314 16 V C 0.560 176.689 176.094 0.058 0.000 1.073 16 V CA -1.262 61.106 62.300 0.114 0.000 0.956 16 V CB 1.724 33.617 31.823 0.117 0.000 1.023 16 V HN 0.937 nan 8.190 nan 0.000 0.435 17 N N 2.062 120.809 118.700 0.078 0.000 2.416 17 N HA 0.437 5.182 4.740 0.008 0.000 0.246 17 N C -0.924 174.592 175.510 0.010 0.000 1.260 17 N CA 0.113 53.156 53.050 -0.012 0.000 0.897 17 N CB 1.037 39.659 38.487 0.226 0.000 1.110 17 N HN 0.641 nan 8.380 nan 0.000 0.439 18 I N 0.337 120.858 120.570 -0.081 0.000 2.571 18 I HA 0.213 4.388 4.170 0.008 0.000 0.289 18 I C -0.576 175.643 176.117 0.170 0.000 1.115 18 I CA -0.484 60.873 61.300 0.095 0.000 1.045 18 I CB 2.271 40.360 38.000 0.148 0.000 1.238 18 I HN 0.526 nan 8.210 nan 0.000 0.424 19 E N 5.440 125.804 120.200 0.273 0.000 2.256 19 E HA 0.537 4.892 4.350 0.008 0.000 0.268 19 E C -1.815 174.889 176.600 0.173 0.000 0.877 19 E CA -0.589 55.975 56.400 0.273 0.000 0.757 19 E CB 1.688 31.622 29.700 0.390 0.000 1.183 19 E HN 0.297 nan 8.360 nan 0.000 0.418 20 F N 1.917 121.525 119.950 -0.571 0.000 2.415 20 F HA 0.382 4.914 4.527 0.008 0.000 0.348 20 F C -0.091 175.523 175.800 -0.310 0.000 1.119 20 F CA -0.832 56.837 58.000 -0.551 0.000 1.069 20 F CB 2.082 40.498 39.000 -0.973 0.000 1.124 20 F HN 0.231 nan 8.300 nan 0.000 0.472 21 S N 3.307 118.966 115.700 -0.069 0.000 2.530 21 S HA 0.217 4.692 4.470 0.008 0.000 0.322 21 S C -0.495 174.087 174.600 -0.030 0.000 1.085 21 S CA -0.778 57.404 58.200 -0.030 0.000 1.096 21 S CB 0.859 64.044 63.200 -0.024 0.000 0.988 21 S HN 0.631 nan 8.310 nan 0.000 0.466 22 D N 1.258 121.661 120.400 0.004 0.000 2.733 22 D HA -0.133 4.512 4.640 0.008 0.000 0.232 22 D C -0.233 176.073 176.300 0.009 0.000 1.161 22 D CA 0.600 54.609 54.000 0.015 0.000 0.653 22 D CB -0.918 39.888 40.800 0.008 0.000 1.052 22 D HN 0.322 nan 8.370 nan 0.000 0.424 23 V N 1.296 121.216 119.914 0.010 0.000 2.572 23 V HA 0.113 4.238 4.120 0.008 0.000 0.291 23 V C 0.818 176.963 176.094 0.084 0.000 1.039 23 V CA 0.016 62.318 62.300 0.003 0.000 1.055 23 V CB 1.330 33.100 31.823 -0.088 0.000 0.969 23 V HN 0.138 nan 8.190 nan 0.000 0.482 24 N N 3.801 122.552 118.700 0.085 0.000 2.238 24 N HA 0.600 5.345 4.740 0.008 0.000 0.302 24 N C -1.360 174.255 175.510 0.175 0.000 1.072 24 N CA -0.337 52.778 53.050 0.109 0.000 0.792 24 N CB 2.855 41.377 38.487 0.057 0.000 1.425 24 N HN 0.584 nan 8.380 nan 0.000 0.478 25 F N 0.423 120.357 119.950 -0.027 0.000 2.615 25 F HA 0.414 4.945 4.527 0.007 0.000 0.312 25 F C -1.198 174.531 175.800 -0.118 0.000 1.119 25 F CA -0.308 57.634 58.000 -0.097 0.000 0.979 25 F CB 1.641 40.559 39.000 -0.137 0.000 1.266 25 F HN 0.215 nan 8.300 nan 0.000 0.444 26 S N 3.984 118.986 115.700 -1.164 0.000 2.532 26 S HA 0.493 4.967 4.470 0.008 0.000 0.299 26 S C -1.360 172.473 174.600 -1.279 0.000 1.105 26 S CA -0.467 57.245 58.200 -0.815 0.000 1.018 26 S CB 1.009 63.963 63.200 -0.409 0.000 1.021 26 S HN 0.505 nan 8.310 nan 0.000 0.483 27 Y N 2.567 122.507 120.300 -0.601 0.000 2.457 27 Y HA 0.145 4.699 4.550 0.007 0.000 0.341 27 Y C -1.265 174.467 175.900 -0.280 0.000 1.240 27 Y CA -1.121 56.736 58.100 -0.406 0.000 1.437 27 Y CB -0.018 38.372 38.460 -0.117 0.000 1.328 27 Y HN 0.529 nan 8.280 nan 0.000 0.588 28 P HA -0.294 nan 4.420 nan 0.000 0.217 28 P C 1.116 178.437 177.300 0.035 0.000 1.158 28 P CA 2.620 65.737 63.100 0.028 0.000 0.887 28 P CB 0.077 31.848 31.700 0.118 0.000 0.792 29 K N -0.380 120.062 120.400 0.070 0.000 2.281 29 K HA -0.157 4.168 4.320 0.008 0.000 0.203 29 K C 0.615 177.225 176.600 0.017 0.000 1.046 29 K CA 1.022 57.331 56.287 0.036 0.000 0.938 29 K CB -0.577 31.937 32.500 0.023 0.000 0.737 29 K HN 0.282 nan 8.250 nan 0.000 0.458 30 Q N 0.908 120.720 119.800 0.020 0.000 2.267 30 Q HA 0.097 4.442 4.340 0.008 0.000 0.255 30 Q C 0.091 176.064 176.000 -0.044 0.000 0.923 30 Q CA -0.244 55.557 55.803 -0.003 0.000 0.925 30 Q CB 1.810 30.563 28.738 0.024 0.000 1.195 30 Q HN 0.080 nan 8.270 nan 0.000 0.417 31 T N 0.719 115.232 114.554 -0.068 0.000 3.004 31 T HA -0.034 4.321 4.350 0.008 0.000 0.243 31 T C 1.537 176.167 174.700 -0.117 0.000 1.020 31 T CA 1.298 63.348 62.100 -0.084 0.000 1.145 31 T CB 0.030 68.849 68.868 -0.081 0.000 0.876 31 T HN 0.777 nan 8.240 nan 0.000 0.449 32 N N 0.700 119.271 118.700 -0.216 0.000 2.171 32 N HA 0.184 4.929 4.740 0.008 0.000 0.212 32 N C 0.027 175.384 175.510 -0.254 0.000 1.184 32 N CA -0.128 52.745 53.050 -0.296 0.000 0.888 32 N CB 0.252 38.483 38.487 -0.428 0.000 1.038 32 N HN 0.285 nan 8.380 nan 0.000 0.517 33 H N -0.644 118.420 119.070 -0.010 0.000 2.980 33 H HA 0.588 5.149 4.556 0.009 0.000 0.367 33 H C -0.743 174.574 175.328 -0.017 0.000 1.206 33 H CA -0.835 55.212 56.048 -0.002 0.000 1.126 33 H CB 1.454 31.226 29.762 0.015 0.000 1.838 33 H HN 0.253 nan 8.280 nan 0.000 0.552 34 R N -0.447 120.132 120.500 0.130 0.000 2.532 34 R HA 0.391 4.736 4.340 0.008 0.000 0.272 34 R C 0.872 177.235 176.300 0.104 0.000 1.032 34 R CA -0.303 55.833 56.100 0.060 0.000 1.089 34 R CB 0.697 31.025 30.300 0.046 0.000 1.098 34 R HN 0.545 nan 8.270 nan 0.000 0.526 35 T N 0.348 114.977 114.554 0.126 0.000 2.983 35 T HA 0.233 4.588 4.350 0.008 0.000 0.250 35 T C 0.298 175.113 174.700 0.190 0.000 1.037 35 T CA 0.608 62.832 62.100 0.207 0.000 1.142 35 T CB 0.215 69.299 68.868 0.360 0.000 0.876 35 T HN 0.168 nan 8.240 nan 0.000 0.455 36 L N 1.566 122.907 121.223 0.197 0.000 2.362 36 L HA 0.532 4.877 4.340 0.008 0.000 0.275 36 L C -0.850 176.108 176.870 0.147 0.000 0.998 36 L CA -0.798 54.156 54.840 0.189 0.000 0.820 36 L CB 2.129 44.333 42.059 0.242 0.000 1.270 36 L HN -0.114 nan 8.230 nan 0.000 0.415 37 K N 2.005 122.480 120.400 0.125 0.000 2.604 37 K HA 0.351 4.676 4.320 0.008 0.000 0.247 37 K C -0.373 176.283 176.600 0.093 0.000 0.956 37 K CA -0.518 55.825 56.287 0.093 0.000 0.896 37 K CB 1.716 34.258 32.500 0.070 0.000 1.131 37 K HN 0.509 nan 8.250 nan 0.000 0.440 38 S N 1.995 117.746 115.700 0.085 0.000 3.524 38 S HA -0.142 4.332 4.470 0.008 0.000 0.377 38 S C 0.215 174.872 174.600 0.096 0.000 0.949 38 S CA 0.214 58.459 58.200 0.076 0.000 1.264 38 S CB -0.956 62.279 63.200 0.057 0.000 0.918 38 S HN 0.495 nan 8.310 nan 0.000 0.517 39 I N 2.903 123.551 120.570 0.130 0.000 2.406 39 I HA 0.125 4.300 4.170 0.008 0.000 0.293 39 I C 0.676 176.864 176.117 0.118 0.000 1.101 39 I CA 0.450 61.854 61.300 0.174 0.000 1.334 39 I CB -0.220 37.955 38.000 0.292 0.000 1.421 39 I HN 0.326 nan 8.210 nan 0.000 0.513 40 N N 8.663 127.429 118.700 0.111 0.000 2.443 40 N HA 0.550 5.295 4.740 0.008 0.000 0.269 40 N C -0.875 174.728 175.510 0.155 0.000 0.985 40 N CA -0.278 52.815 53.050 0.071 0.000 0.921 40 N CB 2.378 40.907 38.487 0.070 0.000 1.195 40 N HN 0.398 nan 8.380 nan 0.000 0.492 41 F N 0.179 120.212 119.950 0.138 0.000 2.668 41 F HA 0.661 5.193 4.527 0.008 0.000 0.309 41 F C -2.016 173.902 175.800 0.198 0.000 1.117 41 F CA -1.518 56.543 58.000 0.102 0.000 0.951 41 F CB 1.097 40.085 39.000 -0.021 0.000 1.323 41 F HN 0.186 nan 8.300 nan 0.000 0.451 42 F N 3.519 123.677 119.950 0.347 0.000 2.507 42 F HA 0.775 5.307 4.527 0.008 0.000 0.328 42 F C -1.585 174.354 175.800 0.230 0.000 1.136 42 F CA -1.461 56.694 58.000 0.258 0.000 0.930 42 F CB 1.341 40.419 39.000 0.130 0.000 1.166 42 F HN 0.500 nan 8.300 nan 0.000 0.436 43 I N 8.290 128.563 120.570 -0.495 0.000 2.355 43 I HA 0.361 4.536 4.170 0.008 0.000 0.288 43 I C -2.348 173.281 176.117 -0.813 0.000 0.999 43 I CA -2.161 58.861 61.300 -0.463 0.000 1.163 43 I CB 1.558 39.415 38.000 -0.239 0.000 1.316 43 I HN 0.422 nan 8.210 nan 0.000 0.454 44 P HA 0.106 nan 4.420 nan 0.000 0.275 44 P C -0.443 176.773 177.300 -0.140 0.000 1.227 44 P CA -0.443 62.477 63.100 -0.301 0.000 0.781 44 P CB 0.578 32.279 31.700 0.003 0.000 0.906 45 S N 1.347 117.027 115.700 -0.033 0.000 2.558 45 S HA 0.285 4.760 4.470 0.008 0.000 0.291 45 S C 1.444 176.061 174.600 0.029 0.000 1.306 45 S CA 0.306 58.523 58.200 0.029 0.000 1.056 45 S CB -0.766 62.513 63.200 0.132 0.000 0.836 45 S HN 1.006 nan 8.310 nan 0.000 0.504 46 G N 1.184 110.003 108.800 0.033 0.000 2.168 46 G HA2 -0.281 3.683 3.960 0.008 0.000 0.263 46 G HA3 -0.281 3.683 3.960 0.008 0.000 0.263 46 G C 0.276 175.168 174.900 -0.013 0.000 0.977 46 G CA 0.666 45.783 45.100 0.029 0.000 0.659 46 G HN 1.537 nan 8.290 nan 0.000 0.533 47 T N -3.001 111.530 114.554 -0.038 0.000 2.910 47 T HA 0.695 5.050 4.350 0.008 0.000 0.279 47 T C 0.112 174.772 174.700 -0.066 0.000 0.989 47 T CA 0.368 62.435 62.100 -0.055 0.000 0.968 47 T CB 2.351 71.180 68.868 -0.065 0.000 1.135 47 T HN 0.763 nan 8.240 nan 0.000 0.562 48 T N 0.015 114.524 114.554 -0.074 0.000 2.786 48 T HA 0.465 4.819 4.350 0.008 0.000 0.283 48 T C -0.956 173.683 174.700 -0.101 0.000 0.992 48 T CA -0.700 61.350 62.100 -0.083 0.000 0.954 48 T CB -0.070 68.752 68.868 -0.077 0.000 0.934 48 T HN 0.899 nan 8.240 nan 0.000 0.440 49 C N 5.547 124.772 119.300 -0.124 0.000 2.319 49 C HA 0.863 5.328 4.460 0.008 0.000 0.323 49 C C 0.478 175.378 174.990 -0.149 0.000 1.277 49 C CA -0.558 58.360 59.018 -0.166 0.000 1.517 49 C CB -0.969 26.621 27.740 -0.250 0.000 2.206 49 C HN 1.044 nan 8.230 nan 0.000 0.486 50 A N 6.647 129.390 122.820 -0.128 0.000 2.301 50 A HA 0.686 5.010 4.320 0.008 0.000 0.298 50 A C -0.694 176.815 177.584 -0.126 0.000 1.185 50 A CA -0.330 51.651 52.037 -0.094 0.000 0.830 50 A CB 0.350 19.328 19.000 -0.036 0.000 1.112 50 A HN 0.938 nan 8.150 nan 0.000 0.508 51 L N 4.127 125.274 121.223 -0.126 0.000 2.276 51 L HA 0.505 4.850 4.340 0.008 0.000 0.286 51 L C -0.087 176.728 176.870 -0.091 0.000 1.024 51 L CA -0.698 54.062 54.840 -0.134 0.000 0.826 51 L CB 1.234 43.204 42.059 -0.148 0.000 1.211 51 L HN 0.650 nan 8.230 nan 0.000 0.422 52 V N 0.517 120.403 119.914 -0.047 0.000 2.919 52 V HA 1.108 5.233 4.120 0.008 0.000 0.316 52 V C -0.045 176.030 176.094 -0.031 0.000 1.077 52 V CA -0.284 62.002 62.300 -0.023 0.000 0.977 52 V CB 1.786 33.651 31.823 0.069 0.000 1.039 52 V HN 0.824 nan 8.190 nan 0.000 0.441 53 G N 0.839 109.600 108.800 -0.064 0.000 2.358 53 G HA2 0.314 4.279 3.960 0.008 0.000 0.303 53 G HA3 0.314 4.279 3.960 0.008 0.000 0.303 53 G C -1.244 173.606 174.900 -0.083 0.000 1.537 53 G CA -0.907 44.136 45.100 -0.094 0.000 0.928 53 G HN 1.163 nan 8.290 nan 0.000 0.656 54 H N 0.091 119.192 119.070 0.052 0.000 2.822 54 H HA 0.285 4.846 4.556 0.008 0.000 0.373 54 H C 1.023 176.390 175.328 0.064 0.000 1.223 54 H CA 0.911 56.991 56.048 0.052 0.000 1.436 54 H CB 0.397 30.182 29.762 0.039 0.000 1.439 54 H HN 0.486 nan 8.280 nan 0.000 0.618 55 T N 0.668 115.350 114.554 0.214 0.000 2.934 55 T HA 0.248 4.603 4.350 0.008 0.000 0.306 55 T C 1.325 176.097 174.700 0.120 0.000 1.042 55 T CA 0.928 63.110 62.100 0.136 0.000 1.145 55 T CB 0.274 69.195 68.868 0.088 0.000 0.982 55 T HN 0.844 nan 8.240 nan 0.000 0.544 56 G N 1.842 110.705 108.800 0.104 0.000 2.157 56 G HA2 -0.309 3.656 3.960 0.008 0.000 0.239 56 G HA3 -0.309 3.656 3.960 0.008 0.000 0.239 56 G C 0.925 175.893 174.900 0.112 0.000 0.982 56 G CA 0.503 45.661 45.100 0.097 0.000 0.650 56 G HN 1.059 nan 8.290 nan 0.000 0.527 57 S N -0.729 115.042 115.700 0.118 0.000 2.535 57 S HA 0.474 4.949 4.470 0.008 0.000 0.214 57 S C 1.938 176.607 174.600 0.115 0.000 0.980 57 S CA 1.265 59.531 58.200 0.110 0.000 0.907 57 S CB 0.651 63.909 63.200 0.096 0.000 0.790 57 S HN 2.302 nan 8.310 nan 0.000 0.510 58 G N 1.619 110.501 108.800 0.137 0.000 2.184 58 G HA2 -0.226 3.739 3.960 0.008 0.000 0.206 58 G HA3 -0.226 3.739 3.960 0.008 0.000 0.206 58 G C 0.757 175.738 174.900 0.135 0.000 0.995 58 G CA 0.179 45.375 45.100 0.161 0.000 0.651 58 G HN 0.499 nan 8.290 nan 0.000 0.511 59 K N 1.047 121.506 120.400 0.099 0.000 2.025 59 K HA -0.006 4.319 4.320 0.008 0.000 0.207 59 K C 2.769 179.416 176.600 0.078 0.000 1.049 59 K CA 1.821 58.141 56.287 0.055 0.000 0.933 59 K CB -0.297 32.210 32.500 0.012 0.000 0.714 59 K HN 0.614 nan 8.250 nan 0.000 0.438 60 S N 0.499 116.267 115.700 0.113 0.000 2.489 60 S HA -0.045 4.430 4.470 0.008 0.000 0.228 60 S C 1.890 176.598 174.600 0.180 0.000 0.995 60 S CA 1.028 59.306 58.200 0.130 0.000 0.934 60 S CB -0.289 62.989 63.200 0.129 0.000 0.771 60 S HN 0.123 nan 8.310 nan 0.000 0.522 61 T N 2.926 117.602 114.554 0.204 0.000 2.821 61 T HA 0.160 4.515 4.350 0.008 0.000 0.267 61 T C 1.635 176.417 174.700 0.136 0.000 1.046 61 T CA 1.287 63.505 62.100 0.196 0.000 1.139 61 T CB -0.406 68.604 68.868 0.236 0.000 0.871 61 T HN 0.420 nan 8.240 nan 0.000 0.454 62 I N 1.519 122.190 120.570 0.169 0.000 2.151 62 I HA -0.246 3.929 4.170 0.008 0.000 0.243 62 I C 2.960 179.221 176.117 0.240 0.000 1.080 62 I CA 1.341 62.777 61.300 0.228 0.000 1.339 62 I CB -0.607 37.446 38.000 0.088 0.000 1.039 62 I HN 0.207 nan 8.210 nan 0.000 0.409 63 A N 1.029 123.944 122.820 0.157 0.000 1.883 63 A HA -0.235 4.089 4.320 0.008 0.000 0.217 63 A C 2.323 180.032 177.584 0.208 0.000 1.186 63 A CA 1.793 53.921 52.037 0.152 0.000 0.624 63 A CB -0.506 18.555 19.000 0.100 0.000 0.822 63 A HN 0.356 nan 8.150 nan 0.000 0.444 64 K N -0.459 120.100 120.400 0.264 0.000 2.097 64 K HA -0.017 4.308 4.320 0.008 0.000 0.206 64 K C 1.836 178.600 176.600 0.273 0.000 1.049 64 K CA 1.273 57.815 56.287 0.426 0.000 0.933 64 K CB -0.349 32.457 32.500 0.509 0.000 0.717 64 K HN 0.459 nan 8.250 nan 0.000 0.442 65 L N 0.498 121.804 121.223 0.139 0.000 2.109 65 L HA -0.156 4.189 4.340 0.008 0.000 0.207 65 L C 2.299 179.212 176.870 0.071 0.000 1.086 65 L CA 0.329 55.188 54.840 0.032 0.000 0.760 65 L CB -0.277 41.736 42.059 -0.077 0.000 0.910 65 L HN 0.153 nan 8.230 nan 0.000 0.437 66 L N -0.966 120.375 121.223 0.196 0.000 2.083 66 L HA -0.238 4.107 4.340 0.008 0.000 0.209 66 L C 2.046 178.958 176.870 0.070 0.000 1.083 66 L CA 1.797 56.745 54.840 0.180 0.000 0.752 66 L CB -0.791 41.427 42.059 0.265 0.000 0.899 66 L HN 0.171 nan 8.230 nan 0.000 0.433 67 Y N 0.973 121.200 120.300 -0.123 0.000 2.553 67 Y HA 0.039 4.593 4.550 0.007 0.000 0.303 67 Y C 0.654 176.277 175.900 -0.461 0.000 1.194 67 Y CA -0.201 57.703 58.100 -0.326 0.000 1.305 67 Y CB -0.169 38.004 38.460 -0.479 0.000 1.045 67 Y HN 0.211 nan 8.280 nan 0.000 0.514 68 R N -2.126 118.238 120.500 -0.227 0.000 3.770 68 R HA -0.259 4.085 4.340 0.008 0.000 0.305 68 R C 0.566 176.770 176.300 -0.161 0.000 1.184 68 R CA 0.821 56.803 56.100 -0.197 0.000 0.823 68 R CB -3.077 27.080 30.300 -0.238 0.000 1.285 68 R HN 0.365 nan 8.270 nan 0.000 0.499 69 F N -0.762 119.193 119.950 0.009 0.000 2.293 69 F HA 0.047 4.580 4.527 0.010 0.000 0.300 69 F C 0.982 176.571 175.800 -0.352 0.000 1.086 69 F CA 0.974 58.896 58.000 -0.131 0.000 1.375 69 F CB -0.007 38.952 39.000 -0.068 0.000 1.045 69 F HN 0.078 nan 8.300 nan 0.000 0.516 70 Y N -1.721 118.664 120.300 0.142 0.000 2.625 70 Y HA 0.380 4.933 4.550 0.005 0.000 0.338 70 Y C -0.648 175.262 175.900 0.017 0.000 1.123 70 Y CA -2.013 56.144 58.100 0.094 0.000 1.046 70 Y CB 0.919 39.399 38.460 0.034 0.000 1.299 70 Y HN -0.379 nan 8.280 nan 0.000 0.464 71 D N 0.619 121.187 120.400 0.279 0.000 2.217 71 D HA 0.700 5.345 4.640 0.008 0.000 0.248 71 D C -0.815 175.611 176.300 0.211 0.000 1.008 71 D CA -0.404 53.685 54.000 0.149 0.000 0.914 71 D CB 1.786 42.651 40.800 0.109 0.000 1.182 71 D HN 0.654 nan 8.370 nan 0.000 0.451 72 A N 0.477 123.356 122.820 0.098 0.000 2.354 72 A HA 0.554 4.879 4.320 0.008 0.000 0.321 72 A C -0.086 177.543 177.584 0.075 0.000 1.125 72 A CA -0.664 51.469 52.037 0.159 0.000 0.799 72 A CB 0.884 19.895 19.000 0.020 0.000 1.293 72 A HN 0.291 nan 8.150 nan 0.000 0.452 73 E N -0.353 119.893 120.200 0.076 0.000 2.392 73 E HA 0.461 4.816 4.350 0.008 0.000 0.264 73 E C 0.791 177.387 176.600 -0.005 0.000 1.024 73 E CA 0.694 57.108 56.400 0.025 0.000 0.903 73 E CB 0.669 30.381 29.700 0.020 0.000 0.963 73 E HN 2.408 nan 8.360 nan 0.000 0.432 74 G N 2.057 110.843 108.800 -0.024 0.000 2.660 74 G HA2 -0.131 3.834 3.960 0.008 0.000 0.247 74 G HA3 -0.131 3.834 3.960 0.008 0.000 0.247 74 G C -1.283 173.564 174.900 -0.088 0.000 1.328 74 G CA -0.326 44.745 45.100 -0.048 0.000 0.884 74 G HN 0.632 nan 8.290 nan 0.000 0.531 75 D N -0.117 120.213 120.400 -0.118 0.000 2.498 75 D HA 0.598 5.242 4.640 0.008 0.000 0.247 75 D C -0.096 176.055 176.300 -0.249 0.000 1.070 75 D CA -0.234 53.683 54.000 -0.139 0.000 0.842 75 D CB 1.953 42.712 40.800 -0.069 0.000 1.361 75 D HN 0.505 nan 8.370 nan 0.000 0.484 76 I N 1.611 122.018 120.570 -0.271 0.000 2.389 76 I HA 0.261 4.436 4.170 0.008 0.000 0.288 76 I C 0.018 176.084 176.117 -0.086 0.000 0.999 76 I CA -0.609 60.502 61.300 -0.315 0.000 1.129 76 I CB 1.307 39.021 38.000 -0.477 0.000 1.288 76 I HN -0.062 nan 8.210 nan 0.000 0.444 77 K N 6.965 127.371 120.400 0.010 0.000 2.270 77 K HA 0.693 5.018 4.320 0.008 0.000 0.255 77 K C -1.023 175.651 176.600 0.123 0.000 0.936 77 K CA -0.619 55.724 56.287 0.093 0.000 0.809 77 K CB 2.759 35.335 32.500 0.127 0.000 1.131 77 K HN 0.473 nan 8.250 nan 0.000 0.427 78 I N 1.353 121.988 120.570 0.109 0.000 2.389 78 I HA 0.234 4.409 4.170 0.008 0.000 0.288 78 I C 0.679 176.934 176.117 0.229 0.000 0.999 78 I CA -0.201 61.149 61.300 0.082 0.000 1.129 78 I CB 1.834 39.733 38.000 -0.168 0.000 1.288 78 I HN 0.911 nan 8.210 nan 0.000 0.444 79 G N 4.409 113.347 108.800 0.230 0.000 2.338 79 G HA2 -0.129 3.835 3.960 0.008 0.000 0.296 79 G HA3 -0.129 3.835 3.960 0.008 0.000 0.296 79 G C 0.984 176.023 174.900 0.231 0.000 1.040 79 G CA 0.523 45.775 45.100 0.253 0.000 1.004 79 G HN 1.488 nan 8.290 nan 0.000 0.509 80 G N -1.516 107.423 108.800 0.232 0.000 2.175 80 G HA2 -0.303 3.662 3.960 0.008 0.000 0.265 80 G HA3 -0.303 3.662 3.960 0.008 0.000 0.265 80 G C 0.325 175.328 174.900 0.172 0.000 0.979 80 G CA 1.369 46.578 45.100 0.182 0.000 0.663 80 G HN 1.141 nan 8.290 nan 0.000 0.533 81 K N 0.378 120.916 120.400 0.230 0.000 2.244 81 K HA 0.356 4.681 4.320 0.008 0.000 0.260 81 K C -0.089 176.678 176.600 0.278 0.000 0.951 81 K CA -0.948 55.510 56.287 0.284 0.000 0.826 81 K CB 0.999 33.755 32.500 0.427 0.000 1.108 81 K HN 0.094 nan 8.250 nan 0.000 0.433 82 N N 2.418 121.246 118.700 0.213 0.000 2.468 82 N HA -0.052 4.693 4.740 0.008 0.000 0.265 82 N C 1.035 176.688 175.510 0.239 0.000 1.199 82 N CA 0.042 53.180 53.050 0.147 0.000 0.928 82 N CB 1.202 39.724 38.487 0.060 0.000 1.059 82 N HN 0.507 nan 8.380 nan 0.000 0.467 83 V N 2.045 122.059 119.914 0.167 0.000 2.913 83 V HA -0.184 3.941 4.120 0.008 0.000 0.260 83 V C 1.747 177.935 176.094 0.156 0.000 1.098 83 V CA 1.692 64.113 62.300 0.203 0.000 1.121 83 V CB -0.789 31.048 31.823 0.023 0.000 0.714 83 V HN 0.724 nan 8.190 nan 0.000 0.487 84 N N 1.592 120.325 118.700 0.054 0.000 2.453 84 N HA -0.158 4.587 4.740 0.008 0.000 0.183 84 N C 1.406 176.867 175.510 -0.082 0.000 1.041 84 N CA 1.415 54.462 53.050 -0.006 0.000 0.900 84 N CB -0.715 37.760 38.487 -0.021 0.000 0.961 84 N HN 0.586 nan 8.380 nan 0.000 0.443 85 K N -1.192 119.087 120.400 -0.203 0.000 2.486 85 K HA 0.041 4.365 4.320 0.008 0.000 0.194 85 K C -0.483 175.655 176.600 -0.769 0.000 1.033 85 K CA 0.505 56.476 56.287 -0.526 0.000 1.004 85 K CB -0.053 32.015 32.500 -0.720 0.000 0.798 85 K HN 0.247 nan 8.250 nan 0.000 0.495 86 Y N 0.425 120.751 120.300 0.044 0.000 2.536 86 Y HA 0.170 4.725 4.550 0.008 0.000 0.347 86 Y C -0.139 175.771 175.900 0.016 0.000 1.000 86 Y CA -2.374 55.758 58.100 0.053 0.000 1.051 86 Y CB 0.779 39.310 38.460 0.119 0.000 1.259 86 Y HN 0.005 nan 8.280 nan 0.000 0.468 87 N N 0.413 119.218 118.700 0.175 0.000 2.479 87 N HA 0.163 4.908 4.740 0.008 0.000 0.257 87 N C 0.366 175.907 175.510 0.052 0.000 1.232 87 N CA -0.543 52.556 53.050 0.082 0.000 0.920 87 N CB 1.007 39.528 38.487 0.056 0.000 1.105 87 N HN 0.610 nan 8.380 nan 0.000 0.444 88 R N 1.145 121.638 120.500 -0.012 0.000 2.081 88 R HA -0.109 4.236 4.340 0.008 0.000 0.235 88 R C 1.128 177.345 176.300 -0.139 0.000 1.131 88 R CA 1.238 57.284 56.100 -0.089 0.000 0.960 88 R CB -0.469 29.768 30.300 -0.105 0.000 0.856 88 R HN 0.632 nan 8.270 nan 0.000 0.436 89 N N 0.777 119.423 118.700 -0.090 0.000 2.223 89 N HA -0.139 4.606 4.740 0.008 0.000 0.185 89 N C 1.830 177.287 175.510 -0.088 0.000 1.016 89 N CA 1.852 54.844 53.050 -0.098 0.000 0.863 89 N CB -0.186 38.272 38.487 -0.048 0.000 0.983 89 N HN 0.285 nan 8.380 nan 0.000 0.429 90 S N 0.163 115.838 115.700 -0.040 0.000 2.481 90 S HA 0.052 4.527 4.470 0.008 0.000 0.231 90 S C 1.822 176.376 174.600 -0.077 0.000 0.996 90 S CA 0.178 58.369 58.200 -0.014 0.000 0.942 90 S CB -0.024 63.214 63.200 0.062 0.000 0.768 90 S HN 0.072 nan 8.310 nan 0.000 0.520 91 I N 2.199 122.675 120.570 -0.157 0.000 2.339 91 I HA 0.068 4.243 4.170 0.008 0.000 0.245 91 I C 2.708 178.641 176.117 -0.306 0.000 1.096 91 I CA 0.738 61.866 61.300 -0.288 0.000 1.408 91 I CB -1.181 36.644 38.000 -0.291 0.000 1.092 91 I HN 0.347 nan 8.210 nan 0.000 0.423 92 R N 1.209 121.473 120.500 -0.393 0.000 2.139 92 R HA -0.155 4.189 4.340 0.008 0.000 0.243 92 R C 2.271 178.445 176.300 -0.210 0.000 1.145 92 R CA 1.859 57.633 56.100 -0.545 0.000 0.976 92 R CB -0.541 29.332 30.300 -0.711 0.000 0.866 92 R HN 0.481 nan 8.270 nan 0.000 0.449 93 S N 1.059 116.681 115.700 -0.130 0.000 2.489 93 S HA -0.040 4.435 4.470 0.008 0.000 0.228 93 S C 1.940 176.530 174.600 -0.016 0.000 0.995 93 S CA 0.707 58.883 58.200 -0.041 0.000 0.934 93 S CB -0.403 62.782 63.200 -0.025 0.000 0.771 93 S HN 0.548 nan 8.310 nan 0.000 0.522 94 I N -1.614 118.929 120.570 -0.045 0.000 3.793 94 I HA 0.476 4.650 4.170 0.008 0.000 0.315 94 I C -0.187 175.926 176.117 -0.007 0.000 1.275 94 I CA -0.299 60.987 61.300 -0.024 0.000 1.214 94 I CB -0.079 37.897 38.000 -0.041 0.000 1.018 94 I HN 0.087 nan 8.210 nan 0.000 0.439 95 I N 1.939 122.523 120.570 0.024 0.000 2.404 95 I HA 0.589 4.764 4.170 0.008 0.000 0.293 95 I C 0.354 176.580 176.117 0.183 0.000 0.992 95 I CA -0.692 60.676 61.300 0.113 0.000 1.149 95 I CB 1.700 39.816 38.000 0.193 0.000 1.315 95 I HN 0.080 nan 8.210 nan 0.000 0.446 96 G N 7.067 115.938 108.800 0.118 0.000 2.416 96 G HA2 0.681 4.646 3.960 0.008 0.000 0.324 96 G HA3 0.681 4.646 3.960 0.008 0.000 0.324 96 G C -0.679 174.248 174.900 0.045 0.000 1.194 96 G CA -0.416 44.738 45.100 0.091 0.000 0.922 96 G HN 0.365 nan 8.290 nan 0.000 0.467 97 I N 2.368 122.924 120.570 -0.023 0.000 2.354 97 I HA 0.263 4.438 4.170 0.008 0.000 0.292 97 I C -0.339 175.757 176.117 -0.036 0.000 0.989 97 I CA -0.908 60.347 61.300 -0.074 0.000 1.188 97 I CB 1.620 39.493 38.000 -0.213 0.000 1.342 97 I HN 0.035 nan 8.210 nan 0.000 0.457 98 V N 8.470 128.361 119.914 -0.038 0.000 2.277 98 V HA 0.259 4.384 4.120 0.008 0.000 0.269 98 V C -1.874 174.075 176.094 -0.242 0.000 1.036 98 V CA -1.386 60.842 62.300 -0.120 0.000 0.821 98 V CB 1.067 32.824 31.823 -0.111 0.000 1.052 98 V HN 0.611 nan 8.190 nan 0.000 0.462 99 P HA 0.128 nan 4.420 nan 0.000 0.274 99 P C 0.293 177.485 177.300 -0.181 0.000 1.256 99 P CA -0.188 62.825 63.100 -0.145 0.000 0.795 99 P CB 1.421 33.065 31.700 -0.093 0.000 1.038 100 Q N 0.372 120.093 119.800 -0.132 0.000 2.046 100 Q HA -0.079 4.265 4.340 0.008 0.000 0.200 100 Q C -0.150 175.774 176.000 -0.127 0.000 0.975 100 Q CA 1.886 57.611 55.803 -0.131 0.000 0.836 100 Q CB -0.370 28.303 28.738 -0.108 0.000 0.896 100 Q HN 0.391 nan 8.270 nan 0.000 0.428 101 D N 0.519 120.854 120.400 -0.109 0.000 2.453 101 D HA 0.204 4.849 4.640 0.008 0.000 0.238 101 D C -1.091 175.149 176.300 -0.100 0.000 1.088 101 D CA -0.125 53.815 54.000 -0.100 0.000 0.854 101 D CB 1.557 42.303 40.800 -0.090 0.000 1.076 101 D HN -0.014 nan 8.370 nan 0.000 0.533 102 T N 1.364 115.857 114.554 -0.102 0.000 2.814 102 T HA 0.168 4.523 4.350 0.008 0.000 0.297 102 T C 0.909 175.526 174.700 -0.138 0.000 0.956 102 T CA -0.248 61.790 62.100 -0.102 0.000 1.123 102 T CB 0.586 69.406 68.868 -0.081 0.000 0.902 102 T HN 0.076 nan 8.240 nan 0.000 0.528 103 I N 4.934 125.387 120.570 -0.196 0.000 2.533 103 I HA 0.145 4.320 4.170 0.008 0.000 0.284 103 I C 0.226 176.092 176.117 -0.419 0.000 1.109 103 I CA -0.771 60.328 61.300 -0.335 0.000 1.412 103 I CB 0.242 37.965 38.000 -0.461 0.000 1.396 103 I HN 0.478 nan 8.210 nan 0.000 0.543 104 L N 7.270 128.304 121.223 -0.314 0.000 2.264 104 L HA 0.520 4.865 4.340 0.008 0.000 0.289 104 L C -0.158 176.558 176.870 -0.257 0.000 1.044 104 L CA -0.249 54.464 54.840 -0.212 0.000 0.807 104 L CB 0.697 42.718 42.059 -0.064 0.000 1.192 104 L HN 0.417 nan 8.230 nan 0.000 0.425 105 F N 2.577 122.589 119.950 0.104 0.000 2.418 105 F HA 0.203 4.734 4.527 0.007 0.000 0.341 105 F C 1.202 177.023 175.800 0.034 0.000 1.120 105 F CA -0.391 57.664 58.000 0.091 0.000 1.232 105 F CB 0.236 39.352 39.000 0.194 0.000 1.175 105 F HN 0.409 nan 8.300 nan 0.000 0.569 106 N N 3.890 122.695 118.700 0.176 0.000 2.400 106 N HA 0.113 4.858 4.740 0.008 0.000 0.278 106 N C -0.232 175.271 175.510 -0.011 0.000 1.247 106 N CA 0.382 53.470 53.050 0.063 0.000 0.970 106 N CB -0.166 38.343 38.487 0.036 0.000 1.312 106 N HN 0.511 nan 8.380 nan 0.000 0.488 107 E N -0.995 119.205 120.200 -0.001 0.000 2.299 107 E HA 0.126 4.481 4.350 0.008 0.000 0.260 107 E C -0.596 176.037 176.600 0.054 0.000 1.288 107 E CA -0.477 55.873 56.400 -0.083 0.000 0.904 107 E CB 0.529 29.999 29.700 -0.383 0.000 1.562 107 E HN 0.403 nan 8.360 nan 0.000 0.462 108 T N -1.094 113.521 114.554 0.102 0.000 2.813 108 T HA 0.315 4.669 4.350 0.008 0.000 0.297 108 T C 1.534 176.366 174.700 0.221 0.000 1.036 108 T CA -0.318 61.875 62.100 0.155 0.000 1.044 108 T CB 0.529 69.504 68.868 0.179 0.000 0.993 108 T HN 0.571 nan 8.240 nan 0.000 0.535 109 I N 0.453 121.129 120.570 0.178 0.000 2.315 109 I HA -0.052 4.123 4.170 0.008 0.000 0.248 109 I C 2.680 178.950 176.117 0.255 0.000 1.117 109 I CA 1.370 62.783 61.300 0.188 0.000 1.404 109 I CB -0.269 37.797 38.000 0.111 0.000 1.071 109 I HN 0.880 nan 8.210 nan 0.000 0.419 110 K N 0.091 120.683 120.400 0.320 0.000 2.074 110 K HA -0.318 4.007 4.320 0.008 0.000 0.209 110 K C 2.284 179.039 176.600 0.258 0.000 1.048 110 K CA 2.201 58.717 56.287 0.382 0.000 0.926 110 K CB -0.535 32.217 32.500 0.421 0.000 0.713 110 K HN 0.448 nan 8.250 nan 0.000 0.444 111 Y N 1.988 122.381 120.300 0.154 0.000 2.128 111 Y HA -0.299 4.255 4.550 0.007 0.000 0.284 111 Y C 1.966 177.945 175.900 0.132 0.000 1.154 111 Y CA 2.078 60.245 58.100 0.111 0.000 1.149 111 Y CB -0.362 38.151 38.460 0.088 0.000 0.976 111 Y HN 0.222 nan 8.280 nan 0.000 0.505 112 N N 0.574 119.483 118.700 0.347 0.000 2.137 112 N HA -0.233 4.511 4.740 0.008 0.000 0.190 112 N C 1.844 177.440 175.510 0.143 0.000 1.017 112 N CA 2.185 55.409 53.050 0.290 0.000 0.859 112 N CB -0.334 38.330 38.487 0.296 0.000 1.002 112 N HN 0.485 nan 8.380 nan 0.000 0.428 113 I N 0.926 121.576 120.570 0.133 0.000 2.333 113 I HA -0.156 4.019 4.170 0.008 0.000 0.246 113 I C 2.212 178.349 176.117 0.033 0.000 1.106 113 I CA 0.487 61.854 61.300 0.113 0.000 1.411 113 I CB -0.137 37.978 38.000 0.193 0.000 1.082 113 I HN 0.045 nan 8.210 nan 0.000 0.420 114 L N 0.083 121.289 121.223 -0.028 0.000 2.187 114 L HA -0.286 4.059 4.340 0.008 0.000 0.213 114 L C 3.201 179.958 176.870 -0.189 0.000 1.100 114 L CA 1.791 56.566 54.840 -0.109 0.000 0.765 114 L CB -1.128 40.844 42.059 -0.144 0.000 0.904 114 L HN 0.521 nan 8.230 nan 0.000 0.437 115 Y N -0.080 120.057 120.300 -0.272 0.000 2.348 115 Y HA -0.230 4.325 4.550 0.008 0.000 0.285 115 Y C 2.321 178.182 175.900 -0.065 0.000 1.173 115 Y CA 1.685 59.656 58.100 -0.215 0.000 1.263 115 Y CB -1.557 36.831 38.460 -0.121 0.000 0.974 115 Y HN 0.333 nan 8.280 nan 0.000 0.547 116 G N -1.226 107.561 108.800 -0.021 0.000 2.421 116 G HA2 0.124 4.089 3.960 0.008 0.000 0.217 116 G HA3 0.124 4.089 3.960 0.008 0.000 0.217 116 G C 0.797 175.698 174.900 0.003 0.000 1.143 116 G CA 0.945 46.053 45.100 0.014 0.000 0.784 116 G HN 0.578 nan 8.290 nan 0.000 0.541 117 K N -0.181 120.206 120.400 -0.021 0.000 2.664 117 K HA 0.237 4.561 4.320 0.008 0.000 0.298 117 K C 0.471 177.045 176.600 -0.043 0.000 1.152 117 K CA -0.440 55.834 56.287 -0.022 0.000 1.038 117 K CB 0.562 33.056 32.500 -0.009 0.000 1.342 117 K HN -0.004 nan 8.250 nan 0.000 0.496 118 L N 1.944 123.134 121.223 -0.056 0.000 2.191 118 L HA -0.134 4.211 4.340 0.008 0.000 0.212 118 L C 1.014 177.856 176.870 -0.047 0.000 1.103 118 L CA 1.791 56.587 54.840 -0.072 0.000 0.769 118 L CB -0.332 41.683 42.059 -0.073 0.000 0.908 118 L HN 0.679 nan 8.230 nan 0.000 0.438 119 D N -0.559 119.821 120.400 -0.034 0.000 2.561 119 D HA 0.257 4.902 4.640 0.008 0.000 0.232 119 D C 0.495 176.778 176.300 -0.028 0.000 1.198 119 D CA -0.268 53.716 54.000 -0.027 0.000 0.826 119 D CB 0.256 41.044 40.800 -0.020 0.000 0.992 119 D HN 0.116 nan 8.370 nan 0.000 0.490 120 A N 0.950 123.751 122.820 -0.031 0.000 2.401 120 A HA 0.464 4.789 4.320 0.008 0.000 0.259 120 A C 1.142 178.702 177.584 -0.041 0.000 1.103 120 A CA -0.421 51.597 52.037 -0.031 0.000 0.789 120 A CB 0.139 19.124 19.000 -0.026 0.000 1.035 120 A HN 0.422 nan 8.150 nan 0.000 0.491 124 E N 0.765 120.932 120.200 -0.055 0.000 2.077 124 E HA -0.100 4.255 4.350 0.008 0.000 0.193 124 E C 2.227 178.817 176.600 -0.017 0.000 0.989 124 E CA 1.596 57.976 56.400 -0.033 0.000 0.800 124 E CB -0.060 29.623 29.700 -0.028 0.000 0.746 124 E HN 0.403 nan 8.360 nan 0.000 0.452 125 V N 1.658 121.552 119.914 -0.034 0.000 2.252 125 V HA -0.296 3.829 4.120 0.008 0.000 0.249 125 V C 2.286 178.418 176.094 0.062 0.000 1.056 125 V CA 1.798 64.097 62.300 -0.002 0.000 1.022 125 V CB -0.439 31.329 31.823 -0.092 0.000 0.641 125 V HN 0.277 nan 8.190 nan 0.000 0.445 126 I N -0.733 119.834 120.570 -0.006 0.000 2.286 126 I HA -0.248 3.927 4.170 0.008 0.000 0.248 126 I C 2.588 178.720 176.117 0.024 0.000 1.115 126 I CA 1.555 62.894 61.300 0.064 0.000 1.392 126 I CB -0.462 37.507 38.000 -0.052 0.000 1.065 126 I HN 0.274 nan 8.210 nan 0.000 0.418 127 K N 1.156 121.552 120.400 -0.006 0.000 1.985 127 K HA -0.194 4.131 4.320 0.008 0.000 0.210 127 K C 2.306 178.927 176.600 0.036 0.000 1.047 127 K CA 1.633 57.917 56.287 -0.006 0.000 0.932 127 K CB -0.190 32.300 32.500 -0.015 0.000 0.716 127 K HN 0.288 nan 8.250 nan 0.000 0.439 128 A N 0.832 123.686 122.820 0.057 0.000 1.892 128 A HA -0.221 4.103 4.320 0.008 0.000 0.218 128 A C 2.242 179.899 177.584 0.123 0.000 1.188 128 A CA 2.793 54.877 52.037 0.079 0.000 0.631 128 A CB -1.370 17.677 19.000 0.078 0.000 0.822 128 A HN 0.646 nan 8.150 nan 0.000 0.447 129 T N -2.109 112.563 114.554 0.197 0.000 2.821 129 T HA -0.120 4.235 4.350 0.008 0.000 0.267 129 T C 1.816 176.661 174.700 0.242 0.000 1.046 129 T CA 1.649 63.910 62.100 0.268 0.000 1.139 129 T CB -0.320 68.824 68.868 0.461 0.000 0.871 129 T HN 0.530 nan 8.240 nan 0.000 0.454 130 K N 0.877 121.386 120.400 0.182 0.000 2.026 130 K HA 0.003 4.328 4.320 0.008 0.000 0.208 130 K C 2.837 179.486 176.600 0.081 0.000 1.048 130 K CA 1.544 57.897 56.287 0.109 0.000 0.929 130 K CB -0.313 32.166 32.500 -0.035 0.000 0.713 130 K HN 0.299 nan 8.250 nan 0.000 0.439 131 S N 0.774 116.509 115.700 0.060 0.000 2.399 131 S HA -0.113 4.362 4.470 0.008 0.000 0.231 131 S C 1.861 176.492 174.600 0.052 0.000 1.022 131 S CA 1.189 59.415 58.200 0.043 0.000 0.983 131 S CB -0.081 63.139 63.200 0.032 0.000 0.803 131 S HN 0.415 nan 8.310 nan 0.000 0.480 132 A N 0.477 123.342 122.820 0.074 0.000 2.238 132 A HA 0.094 4.418 4.320 0.008 0.000 0.208 132 A C 0.541 178.166 177.584 0.067 0.000 1.177 132 A CA 0.189 52.269 52.037 0.072 0.000 0.804 132 A CB -0.135 18.918 19.000 0.088 0.000 0.823 132 A HN 0.335 nan 8.150 nan 0.000 0.482 133 Q N -1.899 117.950 119.800 0.081 0.000 2.468 133 Q HA -0.194 4.151 4.340 0.008 0.000 0.289 133 Q C 0.318 176.371 176.000 0.089 0.000 1.299 133 Q CA 1.042 56.894 55.803 0.083 0.000 0.838 133 Q CB -2.217 26.549 28.738 0.048 0.000 1.195 133 Q HN 0.707 nan 8.270 nan 0.000 0.456 134 L N -1.833 119.469 121.223 0.131 0.000 2.966 134 L HA 0.136 4.481 4.340 0.008 0.000 0.262 134 L C 1.570 178.533 176.870 0.155 0.000 1.165 134 L CA -0.125 54.790 54.840 0.125 0.000 0.978 134 L CB 0.102 42.214 42.059 0.088 0.000 1.337 134 L HN 0.277 nan 8.230 nan 0.000 0.563 135 Y N 1.019 121.367 120.300 0.080 0.000 2.145 135 Y HA -0.285 4.269 4.550 0.008 0.000 0.286 135 Y C 2.215 178.128 175.900 0.022 0.000 1.145 135 Y CA 1.967 60.109 58.100 0.070 0.000 1.148 135 Y CB 0.347 38.881 38.460 0.123 0.000 0.981 135 Y HN 0.225 nan 8.280 nan 0.000 0.507 136 D N -0.355 120.072 120.400 0.044 0.000 2.097 136 D HA -0.207 4.438 4.640 0.008 0.000 0.197 136 D C 2.012 178.252 176.300 -0.100 0.000 0.984 136 D CA 1.377 55.349 54.000 -0.048 0.000 0.826 136 D CB -0.614 40.224 40.800 0.064 0.000 0.973 136 D HN 0.384 nan 8.370 nan 0.000 0.460 137 F N 1.928 121.797 119.950 -0.135 0.000 2.087 137 F HA -0.230 4.301 4.527 0.008 0.000 0.299 137 F C 2.254 177.907 175.800 -0.245 0.000 1.100 137 F CA 1.394 59.306 58.000 -0.147 0.000 1.226 137 F CB -0.298 38.643 39.000 -0.099 0.000 0.983 137 F HN -0.128 nan 8.300 nan 0.000 0.479 138 I N 0.074 120.475 120.570 -0.281 0.000 2.394 138 I HA -0.223 3.952 4.170 0.008 0.000 0.251 138 I C 2.109 177.828 176.117 -0.664 0.000 1.136 138 I CA 0.990 61.940 61.300 -0.583 0.000 1.425 138 I CB -0.489 37.011 38.000 -0.833 0.000 1.079 138 I HN 0.154 nan 8.210 nan 0.000 0.425 139 E N 0.928 120.773 120.200 -0.592 0.000 2.150 139 E HA -0.107 4.248 4.350 0.008 0.000 0.193 139 E C 2.137 178.547 176.600 -0.317 0.000 0.985 139 E CA 1.175 57.310 56.400 -0.441 0.000 0.814 139 E CB -0.171 29.299 29.700 -0.382 0.000 0.752 139 E HN 0.462 nan 8.360 nan 0.000 0.466 140 A N 0.702 123.319 122.820 -0.337 0.000 2.238 140 A HA 0.105 4.430 4.320 0.008 0.000 0.208 140 A C 1.173 178.562 177.584 -0.326 0.000 1.177 140 A CA -0.069 51.797 52.037 -0.285 0.000 0.804 140 A CB -0.236 18.617 19.000 -0.245 0.000 0.823 140 A HN 0.081 nan 8.150 nan 0.000 0.482 141 L N -0.280 120.697 121.223 -0.409 0.000 2.452 141 L HA 0.134 4.479 4.340 0.008 0.000 0.267 141 L C -1.210 175.530 176.870 -0.216 0.000 1.188 141 L CA -1.556 53.071 54.840 -0.355 0.000 0.821 141 L CB 0.460 42.286 42.059 -0.389 0.000 1.102 141 L HN 0.074 nan 8.230 nan 0.000 0.470 142 P HA -0.128 nan 4.420 nan 0.000 0.219 142 P C 0.228 177.482 177.300 -0.077 0.000 1.146 142 P CA 1.447 64.487 63.100 -0.100 0.000 0.808 142 P CB 0.184 31.840 31.700 -0.074 0.000 0.779 143 K N -1.494 118.859 120.400 -0.079 0.000 2.706 143 K HA 0.164 4.489 4.320 0.008 0.000 0.203 143 K C 0.369 176.942 176.600 -0.044 0.000 1.102 143 K CA -0.322 55.940 56.287 -0.040 0.000 1.058 143 K CB 0.662 33.155 32.500 -0.011 0.000 0.779 143 K HN -0.096 nan 8.250 nan 0.000 0.483 144 K N -0.266 120.057 120.400 -0.128 0.000 1.770 144 K HA -0.291 4.034 4.320 0.008 0.000 0.116 144 K C 0.698 177.153 176.600 -0.242 0.000 1.151 144 K CA 2.376 58.517 56.287 -0.243 0.000 0.383 144 K CB -1.006 31.410 32.500 -0.140 0.000 0.607 144 K HN 0.196 nan 8.250 nan 0.000 0.907 145 W N 1.602 122.894 121.300 -0.013 0.000 2.421 145 W HA -0.074 4.590 4.660 0.008 0.000 0.270 145 W C 1.461 178.002 176.519 0.037 0.000 1.233 145 W CA 1.075 58.434 57.345 0.023 0.000 1.226 145 W CB -0.026 29.457 29.460 0.038 0.000 1.121 145 W HN 0.348 nan 8.180 nan 0.000 0.579 146 D N -0.526 119.993 120.400 0.198 0.000 2.342 146 D HA 0.013 4.658 4.640 0.008 0.000 0.221 146 D C 0.095 176.435 176.300 0.067 0.000 1.101 146 D CA 0.427 54.505 54.000 0.131 0.000 0.837 146 D CB -0.171 40.697 40.800 0.113 0.000 0.938 146 D HN -0.057 nan 8.370 nan 0.000 0.508 147 T N 2.451 117.022 114.554 0.027 0.000 2.867 147 T HA 0.056 4.411 4.350 0.008 0.000 0.297 147 T C 0.922 175.642 174.700 0.034 0.000 0.989 147 T CA -0.206 61.895 62.100 0.002 0.000 1.159 147 T CB 1.064 69.902 68.868 -0.050 0.000 0.928 147 T HN -0.015 nan 8.240 nan 0.000 0.538 148 I N 4.851 125.437 120.570 0.027 0.000 2.471 148 I HA 0.062 4.237 4.170 0.008 0.000 0.286 148 I C 1.496 177.634 176.117 0.035 0.000 1.079 148 I CA 0.110 61.430 61.300 0.033 0.000 1.398 148 I CB 0.683 38.694 38.000 0.017 0.000 1.403 148 I HN 0.576 nan 8.210 nan 0.000 0.530 149 V N 3.414 123.361 119.914 0.054 0.000 3.090 149 V HA 0.397 4.522 4.120 0.008 0.000 0.237 149 V C 1.280 177.400 176.094 0.043 0.000 1.209 149 V CA 0.478 62.810 62.300 0.053 0.000 1.209 149 V CB -0.764 31.104 31.823 0.075 0.000 0.971 149 V HN 0.803 nan 8.190 nan 0.000 0.477 154 M N -0.785 118.823 119.600 0.013 0.000 2.245 154 M HA 0.776 5.261 4.480 0.008 0.000 0.344 154 M C 0.341 176.658 176.300 0.029 0.000 1.170 154 M CA 0.643 55.953 55.300 0.018 0.000 1.135 154 M CB -1.016 31.593 32.600 0.015 0.000 1.574 154 M HN 2.061 nan 8.290 nan 0.000 0.452 155 K N 1.927 122.344 120.400 0.027 0.000 2.375 155 K HA 1.000 5.325 4.320 0.008 0.000 0.249 155 K C -0.687 175.941 176.600 0.046 0.000 0.942 155 K CA -0.077 56.227 56.287 0.029 0.000 0.806 155 K CB 1.389 33.893 32.500 0.007 0.000 1.227 155 K HN 2.415 nan 8.250 nan 0.000 0.430 160 E N 0.785 120.845 120.200 -0.233 0.000 2.158 160 E HA 0.168 4.523 4.350 0.008 0.000 0.191 160 E C 2.445 178.946 176.600 -0.165 0.000 0.982 160 E CA 0.581 56.797 56.400 -0.306 0.000 0.823 160 E CB -0.006 29.380 29.700 -0.523 0.000 0.766 160 E HN 0.315 nan 8.360 nan 0.000 0.468 161 R N 0.329 120.757 120.500 -0.121 0.000 2.083 161 R HA -0.186 4.159 4.340 0.008 0.000 0.237 161 R C 2.354 178.617 176.300 -0.063 0.000 1.137 161 R CA 1.694 57.746 56.100 -0.080 0.000 0.951 161 R CB -0.128 30.125 30.300 -0.080 0.000 0.851 161 R HN 0.195 nan 8.270 nan 0.000 0.434 162 Q N 0.028 119.790 119.800 -0.063 0.000 2.245 162 Q HA -0.062 4.282 4.340 0.008 0.000 0.201 162 Q C 1.876 177.883 176.000 0.011 0.000 0.955 162 Q CA 0.865 56.642 55.803 -0.044 0.000 0.870 162 Q CB 0.292 28.996 28.738 -0.058 0.000 0.945 162 Q HN 0.249 nan 8.270 nan 0.000 0.461 163 R N -0.141 120.358 120.500 -0.002 0.000 2.148 163 R HA -0.057 4.288 4.340 0.008 0.000 0.227 163 R C 2.057 178.378 176.300 0.035 0.000 1.103 163 R CA 0.871 56.984 56.100 0.023 0.000 0.983 163 R CB -0.145 30.144 30.300 -0.017 0.000 0.874 163 R HN 0.336 nan 8.270 nan 0.000 0.451 164 I N 0.739 121.318 120.570 0.016 0.000 2.394 164 I HA -0.205 3.970 4.170 0.008 0.000 0.251 164 I C 2.523 178.674 176.117 0.056 0.000 1.136 164 I CA 1.027 62.354 61.300 0.045 0.000 1.425 164 I CB -0.227 37.795 38.000 0.037 0.000 1.079 164 I HN 0.129 nan 8.210 nan 0.000 0.425 165 A N 0.705 123.547 122.820 0.037 0.000 1.929 165 A HA -0.097 4.228 4.320 0.008 0.000 0.216 165 A C 2.273 179.899 177.584 0.071 0.000 1.176 165 A CA 1.174 53.233 52.037 0.036 0.000 0.628 165 A CB -0.613 18.380 19.000 -0.011 0.000 0.816 165 A HN 0.350 nan 8.150 nan 0.000 0.444 166 I N -0.328 120.301 120.570 0.100 0.000 2.252 166 I HA -0.241 3.933 4.170 0.008 0.000 0.245 166 I C 2.990 179.165 176.117 0.096 0.000 1.102 166 I CA 0.916 62.295 61.300 0.131 0.000 1.385 166 I CB -0.369 37.727 38.000 0.159 0.000 1.064 166 I HN 0.359 nan 8.210 nan 0.000 0.414 167 A N 1.172 124.046 122.820 0.089 0.000 1.883 167 A HA -0.232 4.093 4.320 0.008 0.000 0.217 167 A C 2.407 180.040 177.584 0.081 0.000 1.186 167 A CA 1.610 53.702 52.037 0.092 0.000 0.624 167 A CB -0.636 18.432 19.000 0.114 0.000 0.822 167 A HN 0.314 nan 8.150 nan 0.000 0.444 168 R N -1.179 119.368 120.500 0.078 0.000 2.091 168 R HA -0.184 4.161 4.340 0.008 0.000 0.238 168 R C 2.380 178.716 176.300 0.060 0.000 1.136 168 R CA 1.516 57.656 56.100 0.065 0.000 0.959 168 R CB -1.157 29.184 30.300 0.069 0.000 0.856 168 R HN 0.665 nan 8.270 nan 0.000 0.437 169 C N 1.101 120.442 119.300 0.068 0.000 2.429 169 C HA -0.050 4.415 4.460 0.008 0.000 0.277 169 C C 2.651 177.675 174.990 0.057 0.000 1.262 169 C CA 0.647 59.706 59.018 0.068 0.000 1.733 169 C CB -1.033 26.761 27.740 0.089 0.000 2.010 169 C HN 0.416 nan 8.230 nan 0.000 0.483 170 L N 0.202 121.458 121.223 0.055 0.000 2.083 170 L HA -0.152 4.193 4.340 0.008 0.000 0.209 170 L C 2.615 179.504 176.870 0.032 0.000 1.083 170 L CA 1.327 56.192 54.840 0.040 0.000 0.752 170 L CB -0.555 41.529 42.059 0.042 0.000 0.899 170 L HN 0.401 nan 8.230 nan 0.000 0.433 171 L N -0.193 121.052 121.223 0.036 0.000 2.093 171 L HA -0.233 4.112 4.340 0.008 0.000 0.208 171 L C 2.700 179.582 176.870 0.018 0.000 1.085 171 L CA 1.308 56.163 54.840 0.025 0.000 0.755 171 L CB -0.403 41.672 42.059 0.027 0.000 0.904 171 L HN 0.296 nan 8.230 nan 0.000 0.435 172 K N 0.021 120.437 120.400 0.027 0.000 2.097 172 K HA -0.245 4.080 4.320 0.008 0.000 0.206 172 K C 0.339 176.952 176.600 0.022 0.000 1.049 172 K CA 1.545 57.849 56.287 0.027 0.000 0.933 172 K CB 0.145 32.671 32.500 0.043 0.000 0.717 172 K HN 0.123 nan 8.250 nan 0.000 0.442 173 D N 0.192 120.605 120.400 0.022 0.000 2.739 173 D HA -0.086 4.559 4.640 0.008 0.000 0.240 173 D C -2.485 173.824 176.300 0.016 0.000 1.114 173 D CA 0.379 54.387 54.000 0.013 0.000 0.695 173 D CB -0.439 40.362 40.800 0.001 0.000 1.078 173 D HN 0.295 nan 8.370 nan 0.000 0.434 174 P HA 0.153 nan 4.420 nan 0.000 0.274 174 P C 0.547 177.860 177.300 0.021 0.000 1.246 174 P CA -0.328 62.789 63.100 0.029 0.000 0.795 174 P CB 0.810 32.539 31.700 0.047 0.000 1.006 175 K N 0.185 120.597 120.400 0.021 0.000 2.367 175 K HA 0.344 4.669 4.320 0.008 0.000 0.194 175 K C 0.552 177.166 176.600 0.022 0.000 1.027 175 K CA 0.095 56.396 56.287 0.023 0.000 1.075 175 K CB 0.012 32.534 32.500 0.037 0.000 0.845 175 K HN 0.478 nan 8.250 nan 0.000 0.529 176 I N 0.646 121.227 120.570 0.020 0.000 2.533 176 I HA 0.244 4.418 4.170 0.008 0.000 0.290 176 I C -0.916 175.225 176.117 0.040 0.000 1.056 176 I CA -1.105 60.208 61.300 0.022 0.000 1.057 176 I CB 2.617 40.627 38.000 0.016 0.000 1.240 176 I HN -0.419 nan 8.210 nan 0.000 0.423 177 V N 6.831 126.769 119.914 0.041 0.000 2.487 177 V HA 0.472 4.597 4.120 0.008 0.000 0.298 177 V C -0.186 175.953 176.094 0.074 0.000 1.028 177 V CA -0.484 61.856 62.300 0.066 0.000 0.860 177 V CB 1.958 33.822 31.823 0.069 0.000 0.991 177 V HN 0.456 nan 8.190 nan 0.000 0.427 178 I N 5.343 125.960 120.570 0.079 0.000 2.312 178 I HA 0.403 4.578 4.170 0.008 0.000 0.290 178 I C -0.829 175.360 176.117 0.119 0.000 1.008 178 I CA -0.148 61.196 61.300 0.073 0.000 1.226 178 I CB 0.939 38.957 38.000 0.030 0.000 1.371 178 I HN 0.529 nan 8.210 nan 0.000 0.468 179 F N 6.129 126.063 119.950 -0.026 0.000 2.403 179 F HA 0.342 4.875 4.527 0.009 0.000 0.355 179 F C -0.105 175.690 175.800 -0.008 0.000 1.119 179 F CA -0.637 57.353 58.000 -0.016 0.000 1.007 179 F CB 0.910 39.899 39.000 -0.017 0.000 1.194 179 F HN 0.356 nan 8.300 nan 0.000 0.443 180 D N 5.502 125.709 120.400 -0.323 0.000 2.479 180 D HA 0.091 4.736 4.640 0.008 0.000 0.218 180 D C -0.339 175.787 176.300 -0.289 0.000 1.131 180 D CA -0.237 53.659 54.000 -0.173 0.000 0.916 180 D CB 0.402 41.161 40.800 -0.070 0.000 1.022 180 D HN 0.655 nan 8.370 nan 0.000 0.515 181 E N 1.259 121.404 120.200 -0.091 0.000 2.398 181 E HA 0.390 4.745 4.350 0.008 0.000 0.263 181 E C -0.668 175.985 176.600 0.089 0.000 1.046 181 E CA -0.665 55.752 56.400 0.029 0.000 0.908 181 E CB 1.124 31.021 29.700 0.328 0.000 0.963 181 E HN 0.147 nan 8.360 nan 0.000 0.431 182 A N 2.631 125.469 122.820 0.030 0.000 3.234 182 A HA 0.228 4.553 4.320 0.008 0.000 0.247 182 A C 0.609 178.202 177.584 0.015 0.000 0.938 182 A CA -0.070 51.963 52.037 -0.007 0.000 1.039 182 A CB -0.426 18.527 19.000 -0.077 0.000 1.197 182 A HN 0.717 nan 8.150 nan 0.000 0.498 183 T N -3.207 111.379 114.554 0.054 0.000 3.107 183 T HA 0.030 4.385 4.350 0.008 0.000 0.249 183 T C 1.523 176.231 174.700 0.013 0.000 1.096 183 T CA 1.187 63.311 62.100 0.040 0.000 1.012 183 T CB -0.149 68.757 68.868 0.062 0.000 0.977 183 T HN 0.184 nan 8.240 nan 0.000 0.527 184 S N 2.466 118.169 115.700 0.005 0.000 2.419 184 S HA -0.051 4.423 4.470 0.008 0.000 0.233 184 S C 1.940 176.526 174.600 -0.023 0.000 1.016 184 S CA 1.194 59.386 58.200 -0.013 0.000 0.974 184 S CB -0.298 62.890 63.200 -0.020 0.000 0.786 184 S HN 0.826 nan 8.310 nan 0.000 0.492 185 S N 0.447 116.132 115.700 -0.026 0.000 2.574 185 S HA 0.431 4.905 4.470 0.008 0.000 0.242 185 S C 0.075 174.658 174.600 -0.027 0.000 0.982 185 S CA -0.542 57.639 58.200 -0.031 0.000 0.977 185 S CB -0.296 62.881 63.200 -0.039 0.000 0.814 185 S HN 0.226 nan 8.310 nan 0.000 0.464 186 L N 2.579 123.790 121.223 -0.020 0.000 2.334 186 L HA 0.520 4.864 4.340 0.008 0.000 0.275 186 L C 0.392 177.253 176.870 -0.016 0.000 1.036 186 L CA -0.946 53.883 54.840 -0.018 0.000 0.807 186 L CB 1.033 43.087 42.059 -0.009 0.000 1.231 186 L HN 0.405 nan 8.230 nan 0.000 0.438 187 D N -0.067 120.324 120.400 -0.015 0.000 2.451 187 D HA 0.020 4.665 4.640 0.008 0.000 0.259 187 D C 0.892 177.186 176.300 -0.009 0.000 1.201 187 D CA -0.119 53.873 54.000 -0.012 0.000 1.028 187 D CB 1.414 42.208 40.800 -0.011 0.000 1.095 187 D HN 0.538 nan 8.370 nan 0.000 0.539 188 S N -0.515 115.180 115.700 -0.007 0.000 2.406 188 S HA -0.128 4.347 4.470 0.008 0.000 0.228 188 S C 2.152 176.751 174.600 -0.001 0.000 1.020 188 S CA 1.622 59.819 58.200 -0.004 0.000 0.965 188 S CB -0.686 62.512 63.200 -0.004 0.000 0.798 188 S HN 0.698 nan 8.310 nan 0.000 0.488 189 K N 0.890 121.290 120.400 -0.001 0.000 2.062 189 K HA 0.052 4.377 4.320 0.008 0.000 0.205 189 K C 2.331 178.931 176.600 0.001 0.000 1.051 189 K CA 1.721 58.010 56.287 0.003 0.000 0.941 189 K CB -1.975 30.528 32.500 0.006 0.000 0.719 189 K HN 0.526 nan 8.250 nan 0.000 0.440 190 T N -0.187 114.364 114.554 -0.005 0.000 2.821 190 T HA -0.086 4.268 4.350 0.008 0.000 0.267 190 T C 2.250 176.947 174.700 -0.005 0.000 1.046 190 T CA 2.328 64.421 62.100 -0.011 0.000 1.139 190 T CB -0.346 68.508 68.868 -0.023 0.000 0.871 190 T HN 0.689 nan 8.240 nan 0.000 0.454 191 E N -0.147 120.052 120.200 -0.001 0.000 2.051 191 E HA -0.106 4.249 4.350 0.008 0.000 0.192 191 E C 2.215 178.819 176.600 0.006 0.000 0.991 191 E CA 2.055 58.459 56.400 0.006 0.000 0.799 191 E CB -1.831 27.872 29.700 0.004 0.000 0.748 191 E HN 0.929 nan 8.360 nan 0.000 0.449 192 Y N 0.240 120.543 120.300 0.004 0.000 2.181 192 Y HA 0.039 4.594 4.550 0.008 0.000 0.284 192 Y C 2.711 178.613 175.900 0.004 0.000 1.179 192 Y CA 2.146 60.248 58.100 0.004 0.000 1.179 192 Y CB -0.871 37.592 38.460 0.005 0.000 0.973 192 Y HN 0.283 nan 8.280 nan 0.000 0.519 193 L N -0.404 120.823 121.223 0.006 0.000 2.109 193 L HA -0.003 4.342 4.340 0.008 0.000 0.207 193 L C 2.908 179.784 176.870 0.009 0.000 1.086 193 L CA 2.275 57.120 54.840 0.008 0.000 0.760 193 L CB -1.307 40.755 42.059 0.005 0.000 0.910 193 L HN 0.558 nan 8.230 nan 0.000 0.437 194 F N -0.904 119.054 119.950 0.013 0.000 2.186 194 F HA -0.192 4.340 4.527 0.008 0.000 0.299 194 F C 2.399 178.200 175.800 0.001 0.000 1.090 194 F CA 1.850 59.868 58.000 0.029 0.000 1.307 194 F CB -0.959 38.075 39.000 0.057 0.000 1.019 194 F HN 0.249 nan 8.300 nan 0.000 0.489 195 Q N -0.124 119.671 119.800 -0.008 0.000 2.230 195 Q HA -0.134 4.211 4.340 0.008 0.000 0.202 195 Q C 2.270 178.250 176.000 -0.035 0.000 0.963 195 Q CA 1.551 57.337 55.803 -0.029 0.000 0.866 195 Q CB -0.302 28.425 28.738 -0.018 0.000 0.931 195 Q HN 0.633 nan 8.270 nan 0.000 0.452 196 K N 0.397 120.786 120.400 -0.018 0.000 2.137 196 K HA 0.099 4.424 4.320 0.008 0.000 0.202 196 K C 2.164 178.754 176.600 -0.016 0.000 1.052 196 K CA 0.740 57.019 56.287 -0.014 0.000 0.961 196 K CB -0.582 31.919 32.500 0.001 0.000 0.741 196 K HN 0.388 nan 8.250 nan 0.000 0.452 197 A N 0.772 123.587 122.820 -0.009 0.000 1.940 197 A HA -0.133 4.191 4.320 0.008 0.000 0.219 197 A C 2.403 179.957 177.584 -0.049 0.000 1.176 197 A CA 1.930 53.963 52.037 -0.006 0.000 0.631 197 A CB -0.742 18.271 19.000 0.021 0.000 0.814 197 A HN 0.230 nan 8.150 nan 0.000 0.446 198 V N -0.452 119.400 119.914 -0.103 0.000 2.488 198 V HA -0.176 3.949 4.120 0.008 0.000 0.246 198 V C 2.313 178.315 176.094 -0.154 0.000 1.046 198 V CA 2.068 64.241 62.300 -0.212 0.000 1.053 198 V CB -0.562 31.073 31.823 -0.314 0.000 0.679 198 V HN 0.647 nan 8.190 nan 0.000 0.458 199 E N -0.218 119.925 120.200 -0.096 0.000 2.150 199 E HA -0.214 4.141 4.350 0.008 0.000 0.193 199 E C 1.642 178.213 176.600 -0.049 0.000 0.985 199 E CA 1.290 57.649 56.400 -0.068 0.000 0.814 199 E CB -0.072 29.601 29.700 -0.047 0.000 0.752 199 E HN 0.534 nan 8.360 nan 0.000 0.466 200 D N -0.386 119.990 120.400 -0.041 0.000 2.317 200 D HA -0.055 4.590 4.640 0.008 0.000 0.211 200 D C 1.334 177.618 176.300 -0.026 0.000 0.966 200 D CA 0.260 54.245 54.000 -0.024 0.000 0.876 200 D CB 0.287 41.081 40.800 -0.010 0.000 0.927 200 D HN 0.052 nan 8.370 nan 0.000 0.519 201 L N -0.062 121.132 121.223 -0.049 0.000 2.298 201 L HA 0.223 4.568 4.340 0.008 0.000 0.209 201 L C 1.936 178.776 176.870 -0.050 0.000 1.084 201 L CA 0.990 55.804 54.840 -0.043 0.000 0.816 201 L CB -0.202 41.820 42.059 -0.062 0.000 0.967 201 L HN -0.221 nan 8.230 nan 0.000 0.460 202 R N 0.537 120.992 120.500 -0.073 0.000 2.127 202 R HA -0.123 4.222 4.340 0.008 0.000 0.238 202 R C 0.465 176.750 176.300 -0.025 0.000 1.134 202 R CA 0.712 56.774 56.100 -0.064 0.000 0.975 202 R CB -0.094 30.158 30.300 -0.080 0.000 0.865 202 R HN 0.193 nan 8.270 nan 0.000 0.447 203 K N 1.885 122.276 120.400 -0.014 0.000 2.453 203 K HA -0.051 4.274 4.320 0.008 0.000 0.280 203 K C -0.231 176.385 176.600 0.027 0.000 1.045 203 K CA 0.740 57.035 56.287 0.013 0.000 1.059 203 K CB 0.231 32.736 32.500 0.008 0.000 0.901 203 K HN 0.335 nan 8.250 nan 0.000 0.475 204 N N 2.199 120.943 118.700 0.073 0.000 2.776 204 N HA -0.205 4.540 4.740 0.008 0.000 0.249 204 N C -0.906 174.631 175.510 0.046 0.000 1.111 204 N CA 1.005 54.102 53.050 0.079 0.000 0.711 204 N CB -0.716 37.758 38.487 -0.022 0.000 1.065 204 N HN 0.592 nan 8.380 nan 0.000 0.556 205 R N -0.914 119.617 120.500 0.051 0.000 2.710 205 R HA 0.368 4.713 4.340 0.008 0.000 0.270 205 R C -0.825 175.490 176.300 0.025 0.000 1.021 205 R CA -0.611 55.507 56.100 0.031 0.000 0.889 205 R CB 1.196 31.503 30.300 0.012 0.000 1.243 205 R HN -0.115 nan 8.270 nan 0.000 0.464 206 T N 2.285 116.849 114.554 0.016 0.000 2.780 206 T HA 0.332 4.687 4.350 0.008 0.000 0.294 206 T C -0.779 173.911 174.700 -0.017 0.000 0.949 206 T CA -0.322 61.773 62.100 -0.008 0.000 1.074 206 T CB 0.613 69.473 68.868 -0.013 0.000 0.910 206 T HN 0.173 nan 8.240 nan 0.000 0.501 207 L N 5.647 126.848 121.223 -0.037 0.000 2.319 207 L HA 0.598 4.943 4.340 0.008 0.000 0.281 207 L C -1.005 175.833 176.870 -0.052 0.000 1.005 207 L CA -0.545 54.271 54.840 -0.039 0.000 0.828 207 L CB 0.623 42.642 42.059 -0.067 0.000 1.227 207 L HN 0.594 nan 8.230 nan 0.000 0.415 208 I N 6.423 126.975 120.570 -0.030 0.000 2.321 208 I HA 0.384 4.558 4.170 0.008 0.000 0.291 208 I C -0.503 175.620 176.117 0.011 0.000 0.998 208 I CA -0.464 60.805 61.300 -0.051 0.000 1.227 208 I CB 1.309 39.263 38.000 -0.078 0.000 1.368 208 I HN 0.499 nan 8.210 nan 0.000 0.466 209 I N 7.054 127.620 120.570 -0.006 0.000 2.355 209 I HA 0.358 4.533 4.170 0.008 0.000 0.288 209 I C -0.137 175.970 176.117 -0.015 0.000 0.999 209 I CA -0.489 60.849 61.300 0.064 0.000 1.163 209 I CB 1.616 39.657 38.000 0.068 0.000 1.316 209 I HN 0.425 nan 8.210 nan 0.000 0.454 210 I N 6.249 126.801 120.570 -0.029 0.000 2.363 210 I HA 0.334 4.509 4.170 0.008 0.000 0.292 210 I C 0.544 176.486 176.117 -0.292 0.000 1.075 210 I CA 0.231 61.445 61.300 -0.143 0.000 1.333 210 I CB 0.697 38.637 38.000 -0.101 0.000 1.415 210 I HN 0.637 nan 8.210 nan 0.000 0.502 211 A N 6.299 128.932 122.820 -0.310 0.000 2.337 211 A HA 0.564 4.889 4.320 0.008 0.000 0.329 211 A C 0.201 177.521 177.584 -0.441 0.000 1.146 211 A CA -0.501 51.374 52.037 -0.271 0.000 0.800 211 A CB 0.611 19.576 19.000 -0.058 0.000 1.220 211 A HN 0.771 nan 8.150 nan 0.000 0.472 212 H N 1.535 120.623 119.070 0.030 0.000 2.393 212 H HA 0.181 4.742 4.556 0.008 0.000 0.301 212 H C 0.025 175.355 175.328 0.003 0.000 1.019 212 H CA 0.224 56.279 56.048 0.013 0.000 1.311 212 H CB 0.192 29.956 29.762 0.003 0.000 1.475 212 H HN 0.513 nan 8.280 nan 0.000 0.572 213 R N 2.152 122.715 120.500 0.104 0.000 2.210 213 R HA 0.103 4.448 4.340 0.008 0.000 0.338 213 R C 0.631 176.951 176.300 0.034 0.000 1.062 213 R CA -0.222 55.894 56.100 0.027 0.000 0.902 213 R CB 1.094 31.401 30.300 0.011 0.000 1.050 213 R HN 0.097 nan 8.270 nan 0.000 0.461 214 L N 1.846 123.084 121.223 0.025 0.000 2.261 214 L HA -0.218 4.127 4.340 0.008 0.000 0.216 214 L C 2.250 179.318 176.870 0.331 0.000 1.114 214 L CA 1.642 56.593 54.840 0.186 0.000 0.777 214 L CB -0.553 41.661 42.059 0.259 0.000 0.910 214 L HN 0.602 nan 8.230 nan 0.000 0.440 215 S N -2.917 112.838 115.700 0.091 0.000 2.461 215 S HA -0.102 4.372 4.470 0.008 0.000 0.228 215 S C 1.832 176.499 174.600 0.112 0.000 1.005 215 S CA 1.036 59.320 58.200 0.139 0.000 0.942 215 S CB -0.771 62.388 63.200 -0.068 0.000 0.776 215 S HN 0.417 nan 8.310 nan 0.000 0.514 216 T N 1.469 116.071 114.554 0.080 0.000 3.025 216 T HA 0.176 4.531 4.350 0.008 0.000 0.270 216 T C 1.070 175.803 174.700 0.056 0.000 1.126 216 T CA 0.864 63.001 62.100 0.063 0.000 1.105 216 T CB -0.219 68.694 68.868 0.076 0.000 0.884 216 T HN 0.352 nan 8.240 nan 0.000 0.522 217 I N 0.410 121.036 120.570 0.092 0.000 4.338 217 I HA 0.120 4.295 4.170 0.008 0.000 0.329 217 I C 1.966 178.108 176.117 0.042 0.000 1.378 217 I CA 0.071 61.413 61.300 0.070 0.000 1.170 217 I CB 0.305 38.364 38.000 0.099 0.000 1.206 217 I HN 0.086 nan 8.210 nan 0.000 0.432 218 S N -0.279 115.423 115.700 0.005 0.000 2.469 218 S HA -0.130 4.345 4.470 0.008 0.000 0.238 218 S C 1.834 176.320 174.600 -0.189 0.000 0.998 218 S CA 1.285 59.331 58.200 -0.257 0.000 0.957 218 S CB -0.615 62.247 63.200 -0.563 0.000 0.764 218 S HN 0.481 nan 8.310 nan 0.000 0.514 219 S N 0.541 116.186 115.700 -0.092 0.000 2.557 219 S HA 0.645 5.120 4.470 0.008 0.000 0.223 219 S C 0.631 175.198 174.600 -0.055 0.000 0.969 219 S CA -0.141 58.018 58.200 -0.069 0.000 0.927 219 S CB -0.224 62.943 63.200 -0.055 0.000 0.806 219 S HN 0.736 nan 8.310 nan 0.000 0.489 220 A N 1.548 124.338 122.820 -0.050 0.000 2.445 220 A HA 0.371 4.696 4.320 0.008 0.000 0.242 220 A C 0.989 178.536 177.584 -0.061 0.000 1.075 220 A CA -0.250 51.754 52.037 -0.056 0.000 0.777 220 A CB 0.079 19.047 19.000 -0.052 0.000 1.013 220 A HN 0.486 nan 8.150 nan 0.000 0.493 221 E N 0.155 120.315 120.200 -0.066 0.000 2.208 221 E HA -0.019 4.336 4.350 0.008 0.000 0.193 221 E C 0.527 177.085 176.600 -0.071 0.000 0.988 221 E CA 1.343 57.706 56.400 -0.062 0.000 0.828 221 E CB 0.111 29.777 29.700 -0.056 0.000 0.763 221 E HN 0.701 nan 8.360 nan 0.000 0.478 222 S N -0.301 115.345 115.700 -0.089 0.000 2.546 222 S HA 0.501 4.976 4.470 0.008 0.000 0.272 222 S C -0.914 173.610 174.600 -0.127 0.000 1.140 222 S CA -0.966 57.172 58.200 -0.104 0.000 0.920 222 S CB 1.029 64.173 63.200 -0.093 0.000 1.083 222 S HN 0.047 nan 8.310 nan 0.000 0.476 223 I N 3.369 123.851 120.570 -0.147 0.000 2.377 223 I HA 0.492 4.667 4.170 0.008 0.000 0.293 223 I C -0.635 175.394 176.117 -0.146 0.000 0.987 223 I CA -0.817 60.394 61.300 -0.148 0.000 1.185 223 I CB 1.657 39.549 38.000 -0.181 0.000 1.341 223 I HN 0.618 nan 8.210 nan 0.000 0.455 224 I N 6.886 127.374 120.570 -0.136 0.000 2.354 224 I HA 0.261 4.436 4.170 0.008 0.000 0.286 224 I C -0.781 175.299 176.117 -0.061 0.000 1.007 224 I CA -0.715 60.513 61.300 -0.121 0.000 1.167 224 I CB 1.638 39.514 38.000 -0.207 0.000 1.320 224 I HN 0.328 nan 8.210 nan 0.000 0.458 225 L N 8.477 129.690 121.223 -0.017 0.000 2.264 225 L HA 0.525 4.869 4.340 0.008 0.000 0.289 225 L C -0.880 176.003 176.870 0.021 0.000 1.044 225 L CA 0.049 54.906 54.840 0.028 0.000 0.807 225 L CB 0.783 42.890 42.059 0.080 0.000 1.192 225 L HN 0.443 nan 8.230 nan 0.000 0.425 226 L N 5.267 126.500 121.223 0.017 0.000 2.325 226 L HA 0.566 4.911 4.340 0.008 0.000 0.278 226 L C -0.211 176.682 176.870 0.039 0.000 1.023 226 L CA -0.528 54.333 54.840 0.034 0.000 0.811 226 L CB 1.574 43.658 42.059 0.041 0.000 1.249 226 L HN 0.616 nan 8.230 nan 0.000 0.431 227 N N 2.872 121.605 118.700 0.056 0.000 2.480 227 N HA 0.142 4.887 4.740 0.008 0.000 0.289 227 N C -0.946 174.605 175.510 0.069 0.000 1.073 227 N CA -0.483 52.608 53.050 0.069 0.000 0.885 227 N CB 1.436 39.962 38.487 0.064 0.000 1.421 227 N HN 0.383 nan 8.380 nan 0.000 0.503 228 K N 2.135 122.581 120.400 0.078 0.000 3.213 228 K HA -0.222 4.102 4.320 0.008 0.000 0.266 228 K C 0.818 177.457 176.600 0.064 0.000 0.911 228 K CA 1.206 57.531 56.287 0.063 0.000 0.684 228 K CB -1.818 30.701 32.500 0.032 0.000 1.402 228 K HN 1.050 nan 8.250 nan 0.000 0.465 229 G N -1.129 107.721 108.800 0.084 0.000 2.176 229 G HA2 -0.336 3.628 3.960 0.008 0.000 0.232 229 G HA3 -0.336 3.628 3.960 0.008 0.000 0.232 229 G C -0.001 174.957 174.900 0.097 0.000 0.986 229 G CA 0.479 45.639 45.100 0.100 0.000 0.643 229 G HN 0.462 nan 8.290 nan 0.000 0.522 230 K N 0.316 120.763 120.400 0.080 0.000 2.316 230 K HA 0.729 5.053 4.320 0.008 0.000 0.251 230 K C 0.140 176.784 176.600 0.073 0.000 0.934 230 K CA -1.135 55.197 56.287 0.076 0.000 0.802 230 K CB 1.102 33.637 32.500 0.058 0.000 1.171 230 K HN 0.106 nan 8.250 nan 0.000 0.426 231 I N 5.356 125.974 120.570 0.080 0.000 2.452 231 I HA -0.007 4.168 4.170 0.008 0.000 0.287 231 I C 1.242 177.391 176.117 0.053 0.000 1.079 231 I CA -0.230 61.110 61.300 0.068 0.000 1.387 231 I CB 1.135 39.187 38.000 0.087 0.000 1.404 231 I HN 0.584 nan 8.210 nan 0.000 0.522 232 V N 2.199 122.139 119.914 0.043 0.000 2.908 232 V HA 0.305 4.430 4.120 0.008 0.000 0.240 232 V C 0.547 176.658 176.094 0.028 0.000 1.117 232 V CA 0.358 62.681 62.300 0.038 0.000 1.133 232 V CB -0.142 31.707 31.823 0.042 0.000 0.857 232 V HN 0.704 nan 8.190 nan 0.000 0.478 233 E N 0.944 121.156 120.200 0.020 0.000 2.293 233 E HA 0.681 5.036 4.350 0.008 0.000 0.270 233 E C -1.227 175.354 176.600 -0.032 0.000 0.879 233 E CA -0.701 55.696 56.400 -0.005 0.000 0.756 233 E CB 2.819 32.518 29.700 -0.002 0.000 1.208 233 E HN 0.428 nan 8.360 nan 0.000 0.428 234 K N 1.165 121.534 120.400 -0.051 0.000 2.501 234 K HA 0.710 5.035 4.320 0.008 0.000 0.252 234 K C -0.774 175.767 176.600 -0.098 0.000 0.934 234 K CA -0.361 55.883 56.287 -0.071 0.000 0.797 234 K CB 1.923 34.409 32.500 -0.024 0.000 1.270 234 K HN 0.706 nan 8.250 nan 0.000 0.431 235 G N 0.752 109.469 108.800 -0.138 0.000 2.345 235 G HA2 0.114 4.079 3.960 0.008 0.000 0.285 235 G HA3 0.114 4.079 3.960 0.008 0.000 0.285 235 G C -0.808 173.983 174.900 -0.182 0.000 1.297 235 G CA -0.306 44.710 45.100 -0.140 0.000 0.875 235 G HN 0.755 nan 8.290 nan 0.000 0.506 236 T N -2.730 111.729 114.554 -0.159 0.000 2.813 236 T HA 0.351 4.706 4.350 0.008 0.000 0.297 236 T C 1.354 175.916 174.700 -0.230 0.000 1.036 236 T CA 1.114 63.126 62.100 -0.148 0.000 1.044 236 T CB 1.242 70.053 68.868 -0.095 0.000 0.993 236 T HN 1.095 nan 8.240 nan 0.000 0.535 237 H N 1.468 120.366 119.070 -0.286 0.000 2.352 237 H HA -0.013 4.548 4.556 0.008 0.000 0.299 237 H C 2.342 177.491 175.328 -0.299 0.000 1.097 237 H CA 3.025 58.859 56.048 -0.356 0.000 1.311 237 H CB -0.668 28.942 29.762 -0.253 0.000 1.377 237 H HN 0.781 nan 8.280 nan 0.000 0.504 238 K N 0.721 120.971 120.400 -0.251 0.000 2.001 238 K HA -0.124 4.201 4.320 0.008 0.000 0.208 238 K C 2.046 178.500 176.600 -0.243 0.000 1.048 238 K CA 1.670 57.808 56.287 -0.247 0.000 0.932 238 K CB -0.891 31.549 32.500 -0.100 0.000 0.715 238 K HN 0.513 nan 8.250 nan 0.000 0.437 239 D N 0.832 121.115 120.400 -0.195 0.000 2.104 239 D HA -0.124 4.521 4.640 0.008 0.000 0.194 239 D C 1.922 178.098 176.300 -0.207 0.000 0.994 239 D CA 1.422 55.321 54.000 -0.169 0.000 0.830 239 D CB -0.241 40.479 40.800 -0.134 0.000 0.959 239 D HN 0.418 nan 8.370 nan 0.000 0.452 240 L N 0.094 121.126 121.223 -0.317 0.000 2.191 240 L HA -0.100 4.245 4.340 0.008 0.000 0.212 240 L C 2.457 179.227 176.870 -0.167 0.000 1.103 240 L CA 0.518 55.162 54.840 -0.328 0.000 0.769 240 L CB -0.276 41.354 42.059 -0.715 0.000 0.908 240 L HN 0.066 nan 8.230 nan 0.000 0.438 241 L N 0.027 121.098 121.223 -0.254 0.000 2.162 241 L HA -0.131 4.214 4.340 0.008 0.000 0.205 241 L C 2.737 179.535 176.870 -0.120 0.000 1.086 241 L CA 0.891 55.618 54.840 -0.189 0.000 0.778 241 L CB -0.417 41.404 42.059 -0.397 0.000 0.928 241 L HN 0.309 nan 8.230 nan 0.000 0.446 242 K N 0.868 121.189 120.400 -0.132 0.000 2.057 242 K HA -0.234 4.091 4.320 0.008 0.000 0.207 242 K C 2.133 178.700 176.600 -0.054 0.000 1.049 242 K CA 1.304 57.541 56.287 -0.082 0.000 0.931 242 K CB -0.232 32.218 32.500 -0.082 0.000 0.714 242 K HN 0.103 nan 8.250 nan 0.000 0.440 243 L N 2.609 123.797 121.223 -0.059 0.000 2.263 243 L HA -0.179 4.166 4.340 0.008 0.000 0.216 243 L C 0.375 177.240 176.870 -0.010 0.000 1.111 243 L CA 1.944 56.764 54.840 -0.033 0.000 0.773 243 L CB -1.314 40.722 42.059 -0.038 0.000 0.906 243 L HN 0.556 nan 8.230 nan 0.000 0.439 244 N N -1.667 117.030 118.700 -0.005 0.000 2.707 244 N HA -0.197 4.548 4.740 0.008 0.000 0.253 244 N C 0.682 176.211 175.510 0.032 0.000 0.998 244 N CA 0.158 53.218 53.050 0.016 0.000 0.751 244 N CB -0.821 37.672 38.487 0.011 0.000 0.920 244 N HN 0.662 nan 8.380 nan 0.000 0.539 245 G N -0.019 108.809 108.800 0.046 0.000 3.310 245 G HA2 0.183 4.148 3.960 0.008 0.000 0.176 245 G HA3 0.183 4.148 3.960 0.008 0.000 0.176 245 G C 0.569 175.515 174.900 0.077 0.000 1.307 245 G CA -0.042 45.090 45.100 0.054 0.000 0.935 245 G HN 0.233 nan 8.290 nan 0.000 0.628 246 E N -0.392 119.858 120.200 0.084 0.000 2.072 246 E HA -0.086 4.269 4.350 0.008 0.000 0.191 246 E C 1.923 178.587 176.600 0.108 0.000 0.985 246 E CA 0.950 57.403 56.400 0.087 0.000 0.801 246 E CB -0.460 29.285 29.700 0.076 0.000 0.750 246 E HN 0.498 nan 8.360 nan 0.000 0.452 247 Y N 1.453 121.759 120.300 0.011 0.000 2.133 247 Y HA -0.148 4.407 4.550 0.008 0.000 0.287 247 Y C 2.366 178.311 175.900 0.075 0.000 1.134 247 Y CA 1.804 59.920 58.100 0.025 0.000 1.133 247 Y CB -0.450 38.002 38.460 -0.013 0.000 0.987 247 Y HN 0.015 nan 8.280 nan 0.000 0.502 248 A N 0.272 123.218 122.820 0.210 0.000 1.927 248 A HA -0.340 3.985 4.320 0.008 0.000 0.220 248 A C 2.072 179.712 177.584 0.094 0.000 1.185 248 A CA 2.306 54.414 52.037 0.118 0.000 0.639 248 A CB -1.010 18.045 19.000 0.091 0.000 0.820 248 A HN 0.605 nan 8.150 nan 0.000 0.451 249 E N -0.284 119.957 120.200 0.068 0.000 2.051 249 E HA -0.171 4.184 4.350 0.008 0.000 0.192 249 E C 2.056 178.676 176.600 0.034 0.000 0.991 249 E CA 1.790 58.225 56.400 0.057 0.000 0.799 249 E CB -0.359 29.378 29.700 0.061 0.000 0.748 249 E HN 0.626 nan 8.360 nan 0.000 0.449 250 M N -0.803 118.787 119.600 -0.016 0.000 2.080 250 M HA -0.178 4.307 4.480 0.008 0.000 0.260 250 M C 2.238 178.498 176.300 -0.066 0.000 1.068 250 M CA 1.580 56.845 55.300 -0.059 0.000 1.109 250 M CB -0.678 31.826 32.600 -0.160 0.000 1.342 250 M HN 0.391 nan 8.290 nan 0.000 0.405 251 W N 1.955 123.066 121.300 -0.315 0.000 2.335 251 W HA -0.231 4.433 4.660 0.008 0.000 0.311 251 W C 1.692 178.149 176.519 -0.103 0.000 1.213 251 W CA 1.666 58.865 57.345 -0.244 0.000 1.274 251 W CB -0.531 28.760 29.460 -0.282 0.000 1.148 251 W HN 0.321 nan 8.180 nan 0.000 0.498 252 N N 0.044 118.806 118.700 0.104 0.000 2.244 252 N HA -0.169 4.576 4.740 0.008 0.000 0.183 252 N C 1.737 177.217 175.510 -0.050 0.000 1.016 252 N CA 1.556 54.630 53.050 0.040 0.000 0.866 252 N CB -0.727 37.815 38.487 0.091 0.000 0.980 252 N HN 0.141 nan 8.380 nan 0.000 0.430 253 M N 0.273 119.848 119.600 -0.043 0.000 2.066 253 M HA -0.058 4.426 4.480 0.008 0.000 0.259 253 M C 0.525 176.756 176.300 -0.114 0.000 1.074 253 M CA 1.470 56.739 55.300 -0.052 0.000 1.114 253 M CB -0.827 31.766 32.600 -0.011 0.000 1.306 253 M HN 0.141 nan 8.290 nan 0.000 0.411 254 Q N 0.000 119.701 119.800 -0.165 0.000 2.315 254 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 254 Q CA 0.000 55.644 55.803 -0.265 0.000 1.022 254 Q CB 0.000 28.591 28.738 -0.245 0.000 1.108 254 Q HN 0.000 nan 8.270 nan 0.000 0.481