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 2g07_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITXFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.378 177.584 -0.343 0.000 1.274 7 A CA 0.000 51.911 52.037 -0.210 0.000 0.836 7 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 8 V N 4.033 123.696 119.914 -0.417 0.000 2.394 8 V HA 0.541 4.663 4.120 0.003 0.000 0.282 8 V C -0.464 175.272 176.094 -0.597 0.000 1.031 8 V CA -0.434 61.629 62.300 -0.395 0.000 0.881 8 V CB 1.293 32.959 31.823 -0.262 0.000 0.982 8 V HN 0.829 nan 8.190 nan 0.000 0.451 9 H N 5.610 124.606 119.070 -0.124 0.000 2.887 9 H HA 0.369 4.927 4.556 0.003 0.000 0.300 9 H C 0.680 175.899 175.328 -0.181 0.000 1.038 9 H CA -0.583 55.392 56.048 -0.121 0.000 1.352 9 H CB 1.783 31.499 29.762 -0.077 0.000 1.473 9 H HN 0.508 nan 8.280 nan 0.000 0.503 10 L N 0.876 122.009 121.223 -0.151 0.000 2.127 10 L HA -0.140 4.202 4.340 0.003 0.000 0.211 10 L C 1.435 178.243 176.870 -0.103 0.000 1.089 10 L CA 1.406 56.054 54.840 -0.319 0.000 0.757 10 L CB -0.154 41.745 42.059 -0.267 0.000 0.899 10 L HN 0.308 nan 8.230 nan 0.000 0.434 15 E N -0.268 120.030 120.200 0.163 0.000 2.204 15 E HA -0.034 4.318 4.350 0.003 0.000 0.195 15 E C 0.889 177.511 176.600 0.036 0.000 0.990 15 E CA 1.027 57.489 56.400 0.103 0.000 0.821 15 E CB -0.385 29.376 29.700 0.102 0.000 0.750 15 E HN 0.366 nan 8.360 nan 0.000 0.477 16 F N 0.328 120.283 119.950 0.008 0.000 2.765 16 F HA 0.076 4.605 4.527 0.003 0.000 0.302 16 F C 1.673 177.474 175.800 0.002 0.000 1.111 16 F CA 0.347 58.349 58.000 0.003 0.000 1.359 16 F CB 0.451 39.456 39.000 0.008 0.000 1.097 16 F HN -0.085 nan 8.300 nan 0.000 0.577 17 Q N 0.124 120.012 119.800 0.146 0.000 2.356 17 Q HA 0.054 4.396 4.340 0.003 0.000 0.205 17 Q C 0.706 176.728 176.000 0.036 0.000 0.901 17 Q CA 0.127 55.981 55.803 0.085 0.000 0.938 17 Q CB -0.039 28.744 28.738 0.075 0.000 1.081 17 Q HN 0.259 nan 8.270 nan 0.000 0.517 18 K N 1.751 122.159 120.400 0.012 0.000 2.448 18 K HA -0.001 4.321 4.320 0.003 0.000 0.278 18 K C 1.079 177.666 176.600 -0.022 0.000 1.009 18 K CA 0.335 56.615 56.287 -0.012 0.000 0.995 18 K CB 0.598 33.078 32.500 -0.034 0.000 0.917 18 K HN 0.105 nan 8.250 nan 0.000 0.481 19 S N 1.134 116.824 115.700 -0.018 0.000 2.547 19 S HA -0.116 4.356 4.470 0.003 0.000 0.235 19 S C 1.489 176.068 174.600 -0.035 0.000 0.980 19 S CA 1.198 59.387 58.200 -0.019 0.000 0.941 19 S CB -0.117 63.075 63.200 -0.014 0.000 0.763 19 S HN 0.640 nan 8.310 nan 0.000 0.532 20 S N 0.256 115.926 115.700 -0.050 0.000 2.558 20 S HA 0.221 4.692 4.470 0.003 0.000 0.217 20 S C 0.382 174.924 174.600 -0.096 0.000 0.975 20 S CA -0.337 57.822 58.200 -0.068 0.000 0.912 20 S CB -0.343 62.817 63.200 -0.066 0.000 0.776 20 S HN 0.281 nan 8.310 nan 0.000 0.526 21 V N 4.254 124.111 119.914 -0.095 0.000 2.389 21 V HA 0.438 4.560 4.120 0.003 0.000 0.264 21 V C -0.161 175.899 176.094 -0.058 0.000 1.049 21 V CA -0.421 61.807 62.300 -0.119 0.000 0.932 21 V CB 0.115 31.845 31.823 -0.155 0.000 1.011 21 V HN 0.376 nan 8.190 nan 0.000 0.475 22 R N 5.875 126.342 120.500 -0.056 0.000 2.494 22 R HA 0.699 5.041 4.340 0.003 0.000 0.305 22 R C -0.993 175.317 176.300 0.015 0.000 0.959 22 R CA -0.697 55.396 56.100 -0.012 0.000 0.864 22 R CB 2.020 32.312 30.300 -0.014 0.000 1.159 22 R HN 0.590 nan 8.270 nan 0.000 0.446 23 I N 2.024 122.619 120.570 0.041 0.000 2.529 23 I HA 0.177 4.348 4.170 0.003 0.000 0.284 23 I C 1.229 177.380 176.117 0.056 0.000 1.088 23 I CA -0.384 60.954 61.300 0.063 0.000 1.062 23 I CB 2.529 40.589 38.000 0.099 0.000 1.218 23 I HN 0.510 nan 8.210 nan 0.000 0.442 24 K N 3.616 124.050 120.400 0.055 0.000 2.057 24 K HA -0.027 4.295 4.320 0.003 0.000 0.207 24 K C 0.716 177.342 176.600 0.043 0.000 1.049 24 K CA 1.360 57.675 56.287 0.046 0.000 0.931 24 K CB 0.215 32.743 32.500 0.047 0.000 0.714 24 K HN 0.499 nan 8.250 nan 0.000 0.440 25 N N -0.146 118.583 118.700 0.048 0.000 2.790 25 N HA 0.137 4.879 4.740 0.003 0.000 0.256 25 N C -2.382 173.155 175.510 0.045 0.000 1.409 25 N CA -1.239 51.836 53.050 0.041 0.000 0.799 25 N CB 1.696 40.206 38.487 0.038 0.000 1.170 25 N HN 0.032 nan 8.380 nan 0.000 0.507 26 P HA -0.071 nan 4.420 nan 0.000 0.217 26 P C 1.195 178.506 177.300 0.018 0.000 1.150 26 P CA 1.234 64.358 63.100 0.041 0.000 0.832 26 P CB 0.353 32.079 31.700 0.043 0.000 0.787 27 T N 0.300 114.864 114.554 0.017 0.000 2.746 27 T HA -0.154 4.198 4.350 0.003 0.000 0.267 27 T C 2.019 176.722 174.700 0.006 0.000 1.039 27 T CA 1.664 63.768 62.100 0.008 0.000 1.142 27 T CB -0.508 68.368 68.868 0.013 0.000 0.866 27 T HN 0.105 nan 8.240 nan 0.000 0.444 28 R N 1.047 121.557 120.500 0.017 0.000 2.083 28 R HA -0.067 4.275 4.340 0.003 0.000 0.237 28 R C 2.211 178.526 176.300 0.025 0.000 1.137 28 R CA 1.380 57.493 56.100 0.023 0.000 0.951 28 R CB -1.012 29.306 30.300 0.030 0.000 0.851 28 R HN 0.233 nan 8.270 nan 0.000 0.434 29 V N 1.160 121.092 119.914 0.031 0.000 2.343 29 V HA -0.231 3.891 4.120 0.003 0.000 0.247 29 V C 2.100 178.189 176.094 -0.008 0.000 1.051 29 V CA 2.278 64.601 62.300 0.038 0.000 1.036 29 V CB -0.530 31.341 31.823 0.079 0.000 0.654 29 V HN 0.454 nan 8.190 nan 0.000 0.451 30 E N 0.336 120.512 120.200 -0.040 0.000 2.058 30 E HA -0.292 4.060 4.350 0.003 0.000 0.194 30 E C 2.220 178.768 176.600 -0.086 0.000 0.997 30 E CA 1.681 58.025 56.400 -0.093 0.000 0.801 30 E CB -0.214 29.424 29.700 -0.104 0.000 0.746 30 E HN 0.890 nan 8.360 nan 0.000 0.450 31 E N 1.173 121.343 120.200 -0.050 0.000 2.077 31 E HA -0.213 4.139 4.350 0.003 0.000 0.193 31 E C 2.118 178.687 176.600 -0.051 0.000 0.989 31 E CA 1.244 57.619 56.400 -0.042 0.000 0.800 31 E CB -0.469 29.227 29.700 -0.005 0.000 0.746 31 E HN 0.267 nan 8.360 nan 0.000 0.452 32 I N 1.129 121.693 120.570 -0.010 0.000 2.127 32 I HA -0.280 3.892 4.170 0.003 0.000 0.241 32 I C 2.674 178.733 176.117 -0.095 0.000 1.075 32 I CA 1.352 62.651 61.300 -0.001 0.000 1.334 32 I CB -0.354 37.684 38.000 0.062 0.000 1.040 32 I HN 0.126 nan 8.210 nan 0.000 0.405 33 I N 0.187 120.718 120.570 -0.066 0.000 2.335 33 I HA -0.362 3.810 4.170 0.003 0.000 0.251 33 I C 2.839 178.874 176.117 -0.136 0.000 1.129 33 I CA 1.126 62.379 61.300 -0.078 0.000 1.402 33 I CB -0.396 37.566 38.000 -0.064 0.000 1.069 33 I HN 0.503 nan 8.210 nan 0.000 0.424 34 C N 1.205 120.408 119.300 -0.161 0.000 2.425 34 C HA -0.111 4.351 4.460 0.003 0.000 0.277 34 C C 2.994 177.831 174.990 -0.255 0.000 1.280 34 C CA 1.221 60.133 59.018 -0.177 0.000 1.744 34 C CB -1.626 26.022 27.740 -0.153 0.000 1.989 34 C HN 0.637 nan 8.230 nan 0.000 0.491 35 G N 0.530 109.045 108.800 -0.475 0.000 2.421 35 G HA2 -0.137 3.825 3.960 0.003 0.000 0.216 35 G HA3 -0.137 3.825 3.960 0.003 0.000 0.216 35 G C 1.611 176.211 174.900 -0.500 0.000 1.171 35 G CA 1.067 45.563 45.100 -1.006 0.000 0.775 35 G HN 0.590 nan 8.290 nan 0.000 0.543 36 L N -0.047 120.998 121.223 -0.297 0.000 2.042 36 L HA -0.092 4.250 4.340 0.003 0.000 0.210 36 L C 2.876 179.703 176.870 -0.072 0.000 1.076 36 L CA 0.915 55.697 54.840 -0.098 0.000 0.749 36 L CB -0.438 41.598 42.059 -0.039 0.000 0.893 36 L HN 0.227 nan 8.230 nan 0.000 0.432 37 I N -0.324 120.189 120.570 -0.094 0.000 2.233 37 I HA -0.254 3.918 4.170 0.003 0.000 0.243 37 I C 2.568 178.651 176.117 -0.055 0.000 1.093 37 I CA 1.216 62.475 61.300 -0.068 0.000 1.380 37 I CB -0.245 37.709 38.000 -0.076 0.000 1.067 37 I HN 0.148 nan 8.210 nan 0.000 0.413 38 K N 0.748 121.106 120.400 -0.070 0.000 2.074 38 K HA -0.172 4.150 4.320 0.003 0.000 0.209 38 K C 2.087 178.680 176.600 -0.011 0.000 1.048 38 K CA 1.656 57.919 56.287 -0.041 0.000 0.926 38 K CB -0.501 31.972 32.500 -0.046 0.000 0.713 38 K HN 0.473 nan 8.250 nan 0.000 0.444 39 G N 0.273 109.071 108.800 -0.003 0.000 2.430 39 G HA2 0.127 4.089 3.960 0.003 0.000 0.216 39 G HA3 0.127 4.089 3.960 0.003 0.000 0.216 39 G C 0.757 175.668 174.900 0.018 0.000 1.146 39 G CA 0.528 45.645 45.100 0.027 0.000 0.793 39 G HN 0.553 nan 8.290 nan 0.000 0.537 40 G N -0.355 108.446 108.800 0.002 0.000 2.601 40 G HA2 0.098 4.059 3.960 0.003 0.000 0.252 40 G HA3 0.098 4.059 3.960 0.003 0.000 0.252 40 G C 1.273 176.179 174.900 0.009 0.000 1.294 40 G CA 0.985 46.084 45.100 -0.002 0.000 0.912 40 G HN 1.210 nan 8.290 nan 0.000 0.574 41 A N -0.892 121.938 122.820 0.017 0.000 1.930 41 A HA 0.372 4.693 4.320 0.003 0.000 0.217 41 A C 3.005 180.616 177.584 0.045 0.000 1.175 41 A CA 3.260 55.319 52.037 0.037 0.000 0.627 41 A CB -0.985 18.067 19.000 0.087 0.000 0.815 41 A HN 2.397 nan 8.150 nan 0.000 0.443 42 A N -0.220 122.625 122.820 0.041 0.000 2.024 42 A HA -0.148 4.174 4.320 0.003 0.000 0.220 42 A C 1.883 179.488 177.584 0.035 0.000 1.164 42 A CA 1.770 53.829 52.037 0.035 0.000 0.643 42 A CB -0.297 18.721 19.000 0.029 0.000 0.806 42 A HN 0.555 nan 8.150 nan 0.000 0.451 43 K N -1.639 118.786 120.400 0.041 0.000 2.387 43 K HA 0.326 4.648 4.320 0.003 0.000 0.203 43 K C -0.551 176.085 176.600 0.060 0.000 1.030 43 K CA -0.362 55.955 56.287 0.049 0.000 1.099 43 K CB 0.329 32.863 32.500 0.057 0.000 0.863 43 K HN 0.340 nan 8.250 nan 0.000 0.529 44 L N 2.385 123.643 121.223 0.058 0.000 2.325 44 L HA 0.212 4.554 4.340 0.003 0.000 0.279 44 L C -0.725 176.197 176.870 0.086 0.000 1.054 44 L CA 0.067 54.949 54.840 0.070 0.000 0.804 44 L CB 1.084 43.175 42.059 0.052 0.000 1.200 44 L HN 0.151 nan 8.230 nan 0.000 0.436 45 Q N 4.095 123.964 119.800 0.115 0.000 2.462 45 Q HA 0.606 4.948 4.340 0.003 0.000 0.285 45 Q C -1.837 174.281 176.000 0.196 0.000 1.035 45 Q CA -0.965 54.933 55.803 0.158 0.000 0.799 45 Q CB 2.073 30.921 28.738 0.184 0.000 1.452 45 Q HN 0.430 nan 8.270 nan 0.000 0.404 46 I N 2.317 123.030 120.570 0.239 0.000 2.441 46 I HA 0.498 4.670 4.170 0.003 0.000 0.295 46 I C -0.447 175.895 176.117 0.375 0.000 0.994 46 I CA -0.955 60.509 61.300 0.273 0.000 1.144 46 I CB 1.391 39.531 38.000 0.233 0.000 1.314 46 I HN 0.715 nan 8.210 nan 0.000 0.445 47 I N 4.558 125.356 120.570 0.380 0.000 2.410 47 I HA 0.400 4.572 4.170 0.003 0.000 0.286 47 I C 0.097 176.464 176.117 0.417 0.000 1.009 47 I CA -0.082 61.497 61.300 0.466 0.000 1.111 47 I CB 2.165 40.412 38.000 0.412 0.000 1.262 47 I HN 0.592 nan 8.210 nan 0.000 0.443 54 L N 2.252 123.175 121.223 -0.500 0.000 2.249 54 L HA 0.284 4.625 4.340 0.003 0.000 0.207 54 L C 1.300 177.846 176.870 -0.541 0.000 1.090 54 L CA 0.679 55.229 54.840 -0.484 0.000 0.802 54 L CB -0.075 41.783 42.059 -0.336 0.000 0.947 54 L HN 0.342 nan 8.230 nan 0.000 0.453 55 S N -0.284 114.984 115.700 -0.721 0.000 2.687 55 S HA 0.440 4.911 4.470 0.003 0.000 0.283 55 S C 0.057 174.451 174.600 -0.344 0.000 1.170 55 S CA -0.843 57.035 58.200 -0.537 0.000 1.008 55 S CB 1.620 64.447 63.200 -0.622 0.000 1.026 55 S HN 0.091 nan 8.310 nan 0.000 0.541 56 R N 0.117 120.485 120.500 -0.221 0.000 2.441 56 R HA 0.294 4.636 4.340 0.003 0.000 0.284 56 R C 0.374 176.650 176.300 -0.040 0.000 1.070 56 R CA -0.358 55.678 56.100 -0.108 0.000 1.047 56 R CB 0.361 30.636 30.300 -0.043 0.000 1.016 56 R HN 0.792 nan 8.270 nan 0.000 0.477 57 F N 0.987 120.865 119.950 -0.120 0.000 2.234 57 F HA -0.051 4.479 4.527 0.004 0.000 0.296 57 F C 0.750 176.530 175.800 -0.034 0.000 1.089 57 F CA 0.903 58.858 58.000 -0.075 0.000 1.343 57 F CB 0.443 39.405 39.000 -0.063 0.000 1.040 57 F HN 0.489 nan 8.300 nan 0.000 0.498 58 S N -1.666 114.144 115.700 0.185 0.000 2.547 58 S HA 0.421 4.893 4.470 0.003 0.000 0.270 58 S C -1.752 172.968 174.600 0.200 0.000 1.150 58 S CA -0.613 57.657 58.200 0.117 0.000 0.850 58 S CB 1.350 64.622 63.200 0.119 0.000 1.118 58 S HN 0.125 nan 8.310 nan 0.000 0.461 59 Y N 2.101 122.395 120.300 -0.011 0.000 2.477 59 Y HA 0.499 5.051 4.550 0.003 0.000 0.347 59 Y C 0.788 176.685 175.900 -0.005 0.000 0.981 59 Y CA -0.867 57.230 58.100 -0.005 0.000 1.033 59 Y CB 1.580 40.031 38.460 -0.016 0.000 1.245 59 Y HN 1.004 nan 8.280 nan 0.000 0.455 60 N N 3.114 121.610 118.700 -0.340 0.000 2.677 60 N HA -0.285 4.457 4.740 0.003 0.000 0.249 60 N C 0.766 176.227 175.510 -0.082 0.000 1.073 60 N CA 1.371 54.275 53.050 -0.243 0.000 0.737 60 N CB -0.799 37.564 38.487 -0.208 0.000 0.999 60 N HN 1.181 nan 8.380 nan 0.000 0.543 61 G N -1.317 107.454 108.800 -0.048 0.000 2.176 61 G HA2 -0.279 3.683 3.960 0.003 0.000 0.232 61 G HA3 -0.279 3.683 3.960 0.003 0.000 0.232 61 G C -0.010 174.890 174.900 0.001 0.000 0.986 61 G CA 0.622 45.712 45.100 -0.017 0.000 0.643 61 G HN 0.399 nan 8.290 nan 0.000 0.522 62 K N 0.070 120.479 120.400 0.015 0.000 2.259 62 K HA 0.788 5.110 4.320 0.003 0.000 0.249 62 K C 0.032 176.624 176.600 -0.014 0.000 0.942 62 K CA -1.546 54.745 56.287 0.007 0.000 0.816 62 K CB 1.149 33.665 32.500 0.026 0.000 1.155 62 K HN 0.183 nan 8.250 nan 0.000 0.428 63 R N 2.016 122.469 120.500 -0.078 0.000 2.340 63 R HA 0.311 4.653 4.340 0.003 0.000 0.300 63 R C -0.912 175.295 176.300 -0.156 0.000 1.069 63 R CA -0.060 55.927 56.100 -0.189 0.000 0.984 63 R CB 0.080 30.251 30.300 -0.215 0.000 1.003 63 R HN 0.651 nan 8.270 nan 0.000 0.459 64 C N 7.096 126.281 119.300 -0.191 0.000 2.401 64 C HA 0.488 4.950 4.460 0.003 0.000 0.365 64 C C -1.897 172.997 174.990 -0.160 0.000 1.250 64 C CA -1.165 57.769 59.018 -0.140 0.000 2.131 64 C CB 0.889 28.561 27.740 -0.114 0.000 2.445 64 C HN 0.736 nan 8.230 nan 0.000 0.550 65 P HA 0.158 nan 4.420 nan 0.000 0.271 65 P C 0.064 177.323 177.300 -0.068 0.000 1.216 65 P CA 0.319 63.368 63.100 -0.085 0.000 0.771 65 P CB 0.460 32.126 31.700 -0.057 0.000 0.864 66 T N -0.088 114.434 114.554 -0.054 0.000 2.802 66 T HA 0.034 4.385 4.350 0.003 0.000 0.305 66 T C 1.491 176.209 174.700 0.031 0.000 1.053 66 T CA -0.414 61.683 62.100 -0.005 0.000 1.058 66 T CB -0.299 68.558 68.868 -0.019 0.000 0.988 66 T HN 0.471 nan 8.240 nan 0.000 0.539 67 C N 0.692 120.035 119.300 0.073 0.000 2.391 67 C HA -0.131 4.331 4.460 0.003 0.000 0.276 67 C C 2.574 177.567 174.990 0.005 0.000 1.217 67 C CA 1.162 60.197 59.018 0.027 0.000 1.766 67 C CB -1.945 25.786 27.740 -0.016 0.000 2.046 67 C HN 1.013 nan 8.230 nan 0.000 0.475 68 H N 1.096 120.128 119.070 -0.063 0.000 2.290 68 H HA -0.110 4.448 4.556 0.004 0.000 0.298 68 H C 1.973 177.267 175.328 -0.058 0.000 1.087 68 H CA 2.095 58.100 56.048 -0.072 0.000 1.291 68 H CB -0.595 29.081 29.762 -0.143 0.000 1.369 68 H HN 0.614 nan 8.280 nan 0.000 0.492 69 N N 0.078 118.836 118.700 0.095 0.000 2.192 69 N HA -0.147 4.595 4.740 0.003 0.000 0.188 69 N C 2.141 177.650 175.510 -0.002 0.000 1.013 69 N CA 1.050 54.123 53.050 0.038 0.000 0.863 69 N CB -0.019 38.463 38.487 -0.010 0.000 0.990 69 N HN 0.324 nan 8.380 nan 0.000 0.430 70 I N 0.946 121.505 120.570 -0.019 0.000 2.208 70 I HA -0.273 3.899 4.170 0.003 0.000 0.245 70 I C 1.834 177.927 176.117 -0.040 0.000 1.097 70 I CA 0.900 62.180 61.300 -0.033 0.000 1.363 70 I CB -0.247 37.731 38.000 -0.038 0.000 1.051 70 I HN 0.185 nan 8.210 nan 0.000 0.413 71 I N 0.366 120.899 120.570 -0.063 0.000 2.233 71 I HA -0.217 3.955 4.170 0.003 0.000 0.243 71 I C 2.162 178.254 176.117 -0.043 0.000 1.093 71 I CA 1.410 62.668 61.300 -0.071 0.000 1.380 71 I CB -1.570 36.350 38.000 -0.133 0.000 1.067 71 I HN 0.224 nan 8.210 nan 0.000 0.413 72 D N 1.628 122.014 120.400 -0.024 0.000 2.133 72 D HA -0.212 4.430 4.640 0.003 0.000 0.192 72 D C 1.616 177.922 176.300 0.010 0.000 1.001 72 D CA 1.365 55.380 54.000 0.024 0.000 0.844 72 D CB -0.489 40.355 40.800 0.074 0.000 0.944 72 D HN 0.333 nan 8.370 nan 0.000 0.447 73 N N 0.097 118.796 118.700 -0.002 0.000 2.398 73 N HA -0.003 4.739 4.740 0.003 0.000 0.188 73 N C 0.698 176.201 175.510 -0.011 0.000 1.122 73 N CA 0.056 53.102 53.050 -0.007 0.000 0.866 73 N CB -0.161 38.317 38.487 -0.014 0.000 0.970 73 N HN 0.398 nan 8.380 nan 0.000 0.462 74 C N 0.707 119.999 119.300 -0.013 0.000 2.411 74 C HA 0.349 4.811 4.460 0.003 0.000 0.358 74 C C 1.983 176.967 174.990 -0.009 0.000 1.349 74 C CA -0.933 58.076 59.018 -0.014 0.000 2.326 74 C CB 0.875 28.604 27.740 -0.019 0.000 2.166 74 C HN 0.400 nan 8.230 nan 0.000 0.609 75 K N 0.328 120.722 120.400 -0.010 0.000 2.365 75 K HA 0.050 4.372 4.320 0.003 0.000 0.199 75 K C 1.291 177.889 176.600 -0.004 0.000 1.045 75 K CA 1.168 57.451 56.287 -0.007 0.000 0.962 75 K CB -0.339 32.156 32.500 -0.008 0.000 0.759 75 K HN 0.755 nan 8.250 nan 0.000 0.469 76 L N 1.579 122.799 121.223 -0.005 0.000 2.554 76 L HA 0.126 4.467 4.340 0.003 0.000 0.226 76 L C 0.126 176.998 176.870 0.002 0.000 1.137 76 L CA -0.215 54.624 54.840 -0.002 0.000 0.863 76 L CB 0.607 42.664 42.059 -0.003 0.000 0.985 76 L HN -0.038 nan 8.230 nan 0.000 0.451 77 V N -0.350 119.566 119.914 0.002 0.000 2.459 77 V HA 0.240 4.362 4.120 0.003 0.000 0.295 77 V C 0.373 176.473 176.094 0.010 0.000 1.029 77 V CA -0.733 61.572 62.300 0.008 0.000 0.874 77 V CB 1.895 33.723 31.823 0.008 0.000 0.985 77 V HN 0.244 nan 8.190 nan 0.000 0.438 78 T N -0.115 114.447 114.554 0.014 0.000 2.910 78 T HA 0.186 4.537 4.350 0.003 0.000 0.293 78 T C 0.786 175.495 174.700 0.015 0.000 1.015 78 T CA -0.543 61.565 62.100 0.013 0.000 1.094 78 T CB 1.016 69.893 68.868 0.015 0.000 0.968 78 T HN 0.577 nan 8.240 nan 0.000 0.521 79 D N 1.535 121.942 120.400 0.012 0.000 2.191 79 D HA -0.134 4.508 4.640 0.003 0.000 0.195 79 D C 1.828 178.137 176.300 0.015 0.000 1.003 79 D CA 1.651 55.657 54.000 0.011 0.000 0.867 79 D CB -0.096 40.709 40.800 0.008 0.000 0.926 79 D HN 0.784 nan 8.370 nan 0.000 0.450 80 E N -0.349 119.861 120.200 0.017 0.000 2.107 80 E HA -0.081 4.271 4.350 0.003 0.000 0.191 80 E C 2.119 178.736 176.600 0.027 0.000 0.982 80 E CA 0.427 56.839 56.400 0.020 0.000 0.809 80 E CB -0.526 29.185 29.700 0.019 0.000 0.756 80 E HN 0.277 nan 8.360 nan 0.000 0.459 81 C N 0.691 120.009 119.300 0.030 0.000 2.413 81 C HA -0.113 4.349 4.460 0.003 0.000 0.276 81 C C 2.498 177.516 174.990 0.046 0.000 1.236 81 C CA 0.958 60.001 59.018 0.041 0.000 1.735 81 C CB -0.669 27.096 27.740 0.041 0.000 2.031 81 C HN 0.363 nan 8.230 nan 0.000 0.474 82 R N -0.204 120.318 120.500 0.037 0.000 2.096 82 R HA -0.116 4.226 4.340 0.003 0.000 0.235 82 R C 2.620 178.940 176.300 0.033 0.000 1.127 82 R CA 1.436 57.557 56.100 0.036 0.000 0.968 82 R CB -0.439 29.875 30.300 0.024 0.000 0.861 82 R HN 0.576 nan 8.270 nan 0.000 0.440 83 R N 1.228 121.744 120.500 0.026 0.000 2.081 83 R HA -0.153 4.189 4.340 0.003 0.000 0.235 83 R C 1.801 178.118 176.300 0.029 0.000 1.131 83 R CA 1.680 57.793 56.100 0.021 0.000 0.960 83 R CB 0.056 30.366 30.300 0.016 0.000 0.856 83 R HN 0.119 nan 8.270 nan 0.000 0.436 84 K N 0.239 120.662 120.400 0.039 0.000 2.026 84 K HA -0.119 4.203 4.320 0.003 0.000 0.208 84 K C 2.177 178.818 176.600 0.068 0.000 1.048 84 K CA 1.433 57.751 56.287 0.050 0.000 0.929 84 K CB -0.178 32.356 32.500 0.056 0.000 0.713 84 K HN 0.181 nan 8.250 nan 0.000 0.439 85 L N 0.736 122.006 121.223 0.080 0.000 2.042 85 L HA -0.211 4.131 4.340 0.003 0.000 0.210 85 L C 2.420 179.348 176.870 0.096 0.000 1.076 85 L CA 0.549 55.454 54.840 0.108 0.000 0.749 85 L CB -0.459 41.669 42.059 0.114 0.000 0.893 85 L HN 0.151 nan 8.230 nan 0.000 0.432 86 L N -0.167 121.089 121.223 0.055 0.000 2.012 86 L HA -0.257 4.084 4.340 0.003 0.000 0.210 86 L C 2.596 179.470 176.870 0.007 0.000 1.073 86 L CA 1.830 56.685 54.840 0.026 0.000 0.748 86 L CB -0.600 41.464 42.059 0.008 0.000 0.891 86 L HN 0.251 nan 8.230 nan 0.000 0.431 87 Q N -1.061 118.745 119.800 0.011 0.000 2.124 87 Q HA -0.207 4.135 4.340 0.003 0.000 0.202 87 Q C 2.322 178.309 176.000 -0.022 0.000 0.977 87 Q CA 1.720 57.517 55.803 -0.009 0.000 0.850 87 Q CB -0.241 28.499 28.738 0.003 0.000 0.901 87 Q HN 0.512 nan 8.270 nan 0.000 0.429 88 L N 0.696 121.938 121.223 0.030 0.000 2.042 88 L HA -0.252 4.090 4.340 0.003 0.000 0.210 88 L C 2.597 179.335 176.870 -0.220 0.000 1.076 88 L CA 1.344 56.208 54.840 0.041 0.000 0.749 88 L CB -0.450 41.725 42.059 0.193 0.000 0.893 88 L HN 0.222 nan 8.230 nan 0.000 0.432 89 K N 0.344 120.676 120.400 -0.113 0.000 2.057 89 K HA -0.203 4.119 4.320 0.003 0.000 0.207 89 K C 1.874 178.314 176.600 -0.266 0.000 1.049 89 K CA 1.530 57.697 56.287 -0.200 0.000 0.931 89 K CB 0.026 32.570 32.500 0.073 0.000 0.714 89 K HN 0.378 nan 8.250 nan 0.000 0.440 90 E N 0.567 120.675 120.200 -0.153 0.000 2.031 90 E HA -0.249 4.103 4.350 0.003 0.000 0.193 90 E C 2.232 178.737 176.600 -0.158 0.000 0.994 90 E CA 1.751 58.083 56.400 -0.114 0.000 0.800 90 E CB -0.063 29.590 29.700 -0.079 0.000 0.752 90 E HN 0.525 nan 8.360 nan 0.000 0.447 91 Q N -0.217 119.446 119.800 -0.229 0.000 2.187 91 Q HA -0.137 4.204 4.340 0.003 0.000 0.199 91 Q C 1.524 177.239 176.000 -0.475 0.000 0.957 91 Q CA 1.173 56.784 55.803 -0.321 0.000 0.857 91 Q CB -0.221 28.310 28.738 -0.346 0.000 0.929 91 Q HN 0.343 nan 8.270 nan 0.000 0.453 92 Y N -0.601 119.397 120.300 -0.503 0.000 2.448 92 Y HA -0.039 4.513 4.550 0.003 0.000 0.289 92 Y C 2.013 177.549 175.900 -0.606 0.000 1.114 92 Y CA 0.642 58.364 58.100 -0.630 0.000 1.235 92 Y CB -0.113 37.719 38.460 -1.046 0.000 1.045 92 Y HN 0.211 nan 8.280 nan 0.000 0.554 93 Y N 0.309 120.220 120.300 -0.649 0.000 2.293 93 Y HA -0.147 4.405 4.550 0.003 0.000 0.291 93 Y C 2.335 178.159 175.900 -0.127 0.000 1.137 93 Y CA 0.943 58.861 58.100 -0.303 0.000 1.202 93 Y CB -0.354 37.992 38.460 -0.189 0.000 0.990 93 Y HN 0.049 nan 8.280 nan 0.000 0.537 94 A N 0.443 123.195 122.820 -0.114 0.000 1.940 94 A HA -0.164 4.158 4.320 0.003 0.000 0.219 94 A C 2.117 179.582 177.584 -0.199 0.000 1.176 94 A CA 1.824 53.776 52.037 -0.142 0.000 0.631 94 A CB -0.801 18.135 19.000 -0.106 0.000 0.814 94 A HN 0.491 nan 8.150 nan 0.000 0.446 95 I N -0.443 119.994 120.570 -0.222 0.000 2.162 95 I HA -0.185 3.987 4.170 0.003 0.000 0.238 95 I C 2.367 178.402 176.117 -0.136 0.000 1.076 95 I CA 1.593 62.735 61.300 -0.264 0.000 1.353 95 I CB -1.533 36.215 38.000 -0.419 0.000 1.063 95 I HN 0.548 nan 8.210 nan 0.000 0.408 96 E N 0.777 120.958 120.200 -0.031 0.000 2.172 96 E HA -0.263 4.089 4.350 0.003 0.000 0.213 96 E C 1.781 178.401 176.600 0.033 0.000 1.051 96 E CA 2.752 59.215 56.400 0.106 0.000 0.860 96 E CB 0.061 29.786 29.700 0.042 0.000 0.755 96 E HN 0.398 nan 8.360 nan 0.000 0.462 97 V N -1.494 118.297 119.914 -0.206 0.000 3.444 97 V HA 0.156 4.278 4.120 0.003 0.000 0.308 97 V C 0.302 176.330 176.094 -0.110 0.000 1.371 97 V CA -0.105 62.086 62.300 -0.180 0.000 1.141 97 V CB 0.298 31.902 31.823 -0.366 0.000 1.037 97 V HN 0.029 nan 8.190 nan 0.000 0.433 98 D N 3.288 123.622 120.400 -0.110 0.000 2.382 98 D HA 0.150 4.792 4.640 0.003 0.000 0.259 98 D C -1.030 175.229 176.300 -0.068 0.000 1.224 98 D CA -1.162 52.779 54.000 -0.098 0.000 0.894 98 D CB 2.056 42.776 40.800 -0.134 0.000 1.127 98 D HN 0.273 nan 8.370 nan 0.000 0.487 99 P HA -0.154 nan 4.420 nan 0.000 0.218 99 P C 1.521 178.797 177.300 -0.039 0.000 1.148 99 P CA 0.846 63.925 63.100 -0.035 0.000 0.822 99 P CB 0.097 31.783 31.700 -0.023 0.000 0.784 100 V N -3.392 116.495 119.914 -0.045 0.000 2.446 100 V HA -0.016 4.106 4.120 0.003 0.000 0.244 100 V C 1.213 177.281 176.094 -0.044 0.000 1.039 100 V CA 0.501 62.777 62.300 -0.039 0.000 1.045 100 V CB -1.595 30.208 31.823 -0.033 0.000 0.681 100 V HN -0.176 nan 8.190 nan 0.000 0.459 101 L N 3.031 124.218 121.223 -0.060 0.000 2.490 101 L HA 0.316 4.658 4.340 0.003 0.000 0.274 101 L C 1.060 177.891 176.870 -0.065 0.000 1.201 101 L CA 1.171 55.975 54.840 -0.059 0.000 0.869 101 L CB 0.454 42.456 42.059 -0.095 0.000 1.123 101 L HN 0.605 nan 8.230 nan 0.000 0.484 102 T N -0.302 114.222 114.554 -0.050 0.000 2.898 102 T HA 0.126 4.478 4.350 0.003 0.000 0.301 102 T C 1.332 175.970 174.700 -0.103 0.000 1.049 102 T CA -0.235 61.825 62.100 -0.067 0.000 1.095 102 T CB 0.939 69.778 68.868 -0.048 0.000 0.976 102 T HN 0.408 nan 8.240 nan 0.000 0.539 103 V N 1.783 121.595 119.914 -0.170 0.000 2.370 103 V HA -0.212 3.910 4.120 0.003 0.000 0.252 103 V C 2.374 178.434 176.094 -0.056 0.000 1.068 103 V CA 2.538 64.648 62.300 -0.317 0.000 1.061 103 V CB -0.965 30.622 31.823 -0.394 0.000 0.656 103 V HN 0.989 nan 8.190 nan 0.000 0.455 104 E N 0.241 120.441 120.200 0.001 0.000 2.077 104 E HA -0.206 4.146 4.350 0.003 0.000 0.193 104 E C 2.124 178.786 176.600 0.104 0.000 0.989 104 E CA 1.712 58.112 56.400 -0.001 0.000 0.800 104 E CB -0.313 29.316 29.700 -0.118 0.000 0.746 104 E HN 0.763 nan 8.360 nan 0.000 0.452 105 E N 0.326 120.579 120.200 0.088 0.000 2.338 105 E HA -0.130 4.222 4.350 0.003 0.000 0.197 105 E C 1.427 178.211 176.600 0.307 0.000 1.007 105 E CA 0.728 57.224 56.400 0.162 0.000 0.849 105 E CB 0.012 29.777 29.700 0.109 0.000 0.774 105 E HN 0.165 nan 8.360 nan 0.000 0.506 106 K N -0.392 120.169 120.400 0.269 0.000 2.361 106 K HA 0.011 4.333 4.320 0.003 0.000 0.196 106 K C 1.324 178.231 176.600 0.511 0.000 1.039 106 K CA 0.144 56.640 56.287 0.348 0.000 1.001 106 K CB 0.094 32.724 32.500 0.215 0.000 0.795 106 K HN 0.009 nan 8.250 nan 0.000 0.495 107 F N 2.313 122.423 119.950 0.267 0.000 2.043 107 F HA -0.189 4.340 4.527 0.003 0.000 0.297 107 F C -0.678 175.186 175.800 0.106 0.000 1.121 107 F CA 1.323 59.451 58.000 0.212 0.000 1.199 107 F CB -1.338 37.788 39.000 0.210 0.000 0.968 107 F HN 0.050 nan 8.300 nan 0.000 0.478 108 P HA -0.201 nan 4.420 nan 0.000 0.216 108 P C 0.449 177.822 177.300 0.123 0.000 1.150 108 P CA 1.394 64.590 63.100 0.159 0.000 0.837 108 P CB -0.345 31.396 31.700 0.068 0.000 0.786 112 E N -0.086 120.066 120.200 -0.080 0.000 2.031 112 E HA -0.256 4.095 4.350 0.003 0.000 0.193 112 E C 1.769 178.203 176.600 -0.276 0.000 0.994 112 E CA 2.143 58.468 56.400 -0.126 0.000 0.800 112 E CB -0.091 29.585 29.700 -0.040 0.000 0.752 112 E HN 0.668 nan 8.360 nan 0.000 0.447 113 W N 0.934 121.750 121.300 -0.808 0.000 2.332 113 W HA -0.252 4.409 4.660 0.002 0.000 0.321 113 W C 1.790 178.037 176.519 -0.454 0.000 1.219 113 W CA 1.520 58.341 57.345 -0.874 0.000 1.277 113 W CB -1.025 27.986 29.460 -0.748 0.000 1.161 113 W HN 0.133 nan 8.180 nan 0.000 0.476 114 Y N 0.436 120.429 120.300 -0.512 0.000 2.242 114 Y HA -0.195 4.357 4.550 0.003 0.000 0.291 114 Y C 2.812 178.273 175.900 -0.733 0.000 1.137 114 Y CA 2.373 59.995 58.100 -0.798 0.000 1.181 114 Y CB -1.245 36.768 38.460 -0.744 0.000 0.989 114 Y HN -0.164 nan 8.280 nan 0.000 0.527 115 T N -0.191 114.232 114.554 -0.220 0.000 2.708 115 T HA -0.184 4.168 4.350 0.003 0.000 0.266 115 T C 1.867 176.541 174.700 -0.044 0.000 1.037 115 T CA 1.680 63.718 62.100 -0.102 0.000 1.146 115 T CB -0.182 68.669 68.868 -0.028 0.000 0.865 115 T HN 0.239 nan 8.240 nan 0.000 0.435 116 K N 1.139 121.514 120.400 -0.043 0.000 2.057 116 K HA -0.076 4.246 4.320 0.003 0.000 0.207 116 K C 2.796 179.424 176.600 0.047 0.000 1.049 116 K CA 1.541 57.844 56.287 0.025 0.000 0.931 116 K CB -0.177 32.355 32.500 0.053 0.000 0.714 116 K HN 0.384 nan 8.250 nan 0.000 0.440 117 S N 0.018 115.706 115.700 -0.020 0.000 2.387 117 S HA -0.152 4.320 4.470 0.003 0.000 0.226 117 S C 1.775 176.499 174.600 0.207 0.000 1.026 117 S CA 0.932 59.150 58.200 0.030 0.000 0.972 117 S CB -0.511 62.546 63.200 -0.238 0.000 0.814 117 S HN 0.404 nan 8.310 nan 0.000 0.477 118 H N 0.766 119.868 119.070 0.054 0.000 2.387 118 H HA 0.056 4.613 4.556 0.003 0.000 0.299 118 H C 2.531 177.938 175.328 0.133 0.000 1.090 118 H CA 0.564 56.642 56.048 0.050 0.000 1.332 118 H CB -0.480 29.149 29.762 -0.222 0.000 1.386 118 H HN 0.594 nan 8.280 nan 0.000 0.516 119 G N 0.737 109.666 108.800 0.215 0.000 2.422 119 G HA2 -0.205 3.757 3.960 0.003 0.000 0.218 119 G HA3 -0.205 3.757 3.960 0.003 0.000 0.218 119 G C 1.608 176.584 174.900 0.127 0.000 1.146 119 G CA 0.507 45.700 45.100 0.154 0.000 0.769 119 G HN 0.239 nan 8.290 nan 0.000 0.547 120 L N -0.253 121.046 121.223 0.127 0.000 2.156 120 L HA 0.115 4.457 4.340 0.003 0.000 0.208 120 L C 2.780 179.708 176.870 0.097 0.000 1.095 120 L CA 0.249 55.151 54.840 0.104 0.000 0.770 120 L CB -0.234 41.889 42.059 0.107 0.000 0.914 120 L HN 0.194 nan 8.230 nan 0.000 0.439 121 L N -0.486 120.809 121.223 0.119 0.000 2.072 121 L HA -0.157 4.185 4.340 0.003 0.000 0.205 121 L C 2.425 179.333 176.870 0.063 0.000 1.079 121 L CA 1.046 55.933 54.840 0.079 0.000 0.752 121 L CB -0.341 41.756 42.059 0.064 0.000 0.906 121 L HN 0.167 nan 8.230 nan 0.000 0.436 122 I N 0.042 120.666 120.570 0.091 0.000 2.399 122 I HA -0.299 3.873 4.170 0.003 0.000 0.254 122 I C 2.279 178.418 176.117 0.038 0.000 1.146 122 I CA 1.374 62.703 61.300 0.048 0.000 1.412 122 I CB -0.307 37.734 38.000 0.068 0.000 1.076 122 I HN 0.302 nan 8.210 nan 0.000 0.432 123 E N 0.056 120.286 120.200 0.049 0.000 2.158 123 E HA -0.164 4.188 4.350 0.003 0.000 0.191 123 E C 2.054 178.673 176.600 0.031 0.000 0.982 123 E CA 0.498 56.922 56.400 0.039 0.000 0.823 123 E CB -0.022 29.705 29.700 0.045 0.000 0.766 123 E HN 0.451 nan 8.360 nan 0.000 0.468 124 Q N -0.096 119.722 119.800 0.031 0.000 2.364 124 Q HA -0.021 4.321 4.340 0.003 0.000 0.207 124 Q C 0.741 176.752 176.000 0.018 0.000 0.970 124 Q CA 0.971 56.788 55.803 0.023 0.000 0.888 124 Q CB 0.085 28.835 28.738 0.020 0.000 0.951 124 Q HN 0.340 nan 8.270 nan 0.000 0.469 125 G N 1.649 110.459 108.800 0.018 0.000 2.636 125 G HA2 -0.234 3.728 3.960 0.003 0.000 0.261 125 G HA3 -0.234 3.728 3.960 0.003 0.000 0.261 125 G C -0.624 174.289 174.900 0.022 0.000 1.018 125 G CA -0.249 44.863 45.100 0.019 0.000 1.308 125 G HN 0.200 nan 8.290 nan 0.000 0.514 126 I N 4.128 124.716 120.570 0.030 0.000 2.328 126 I HA 0.400 4.572 4.170 0.003 0.000 0.287 126 I C -1.904 174.274 176.117 0.102 0.000 1.012 126 I CA -2.386 58.941 61.300 0.044 0.000 1.195 126 I CB 2.032 40.047 38.000 0.025 0.000 1.350 126 I HN 0.139 nan 8.210 nan 0.000 0.464 127 P HA 0.221 nan 4.420 nan 0.000 0.282 127 P C 0.383 177.656 177.300 -0.045 0.000 1.249 127 P CA -0.735 62.375 63.100 0.018 0.000 0.806 127 P CB 1.181 32.865 31.700 -0.026 0.000 0.984 128 K N 2.638 122.870 120.400 -0.280 0.000 2.026 128 K HA -0.175 4.147 4.320 0.003 0.000 0.208 128 K C 1.813 178.267 176.600 -0.243 0.000 1.048 128 K CA 1.745 57.737 56.287 -0.492 0.000 0.929 128 K CB -0.774 31.064 32.500 -1.104 0.000 0.713 128 K HN 0.444 nan 8.250 nan 0.000 0.439 129 A N 1.192 123.889 122.820 -0.205 0.000 2.084 129 A HA -0.177 4.144 4.320 0.003 0.000 0.221 129 A C 1.705 179.236 177.584 -0.087 0.000 1.161 129 A CA 1.583 53.542 52.037 -0.131 0.000 0.653 129 A CB -0.287 18.649 19.000 -0.107 0.000 0.802 129 A HN 0.223 nan 8.150 nan 0.000 0.457 130 K N -0.712 119.644 120.400 -0.074 0.000 2.356 130 K HA 0.244 4.565 4.320 0.003 0.000 0.195 130 K C 1.598 178.174 176.600 -0.040 0.000 1.037 130 K CA 0.197 56.456 56.287 -0.047 0.000 1.014 130 K CB -0.174 32.307 32.500 -0.032 0.000 0.815 130 K HN 0.549 nan 8.250 nan 0.000 0.507 131 L N 0.953 122.150 121.223 -0.043 0.000 2.131 131 L HA -0.167 4.174 4.340 0.003 0.000 0.210 131 L C 2.560 179.407 176.870 -0.038 0.000 1.092 131 L CA 1.239 56.059 54.840 -0.032 0.000 0.759 131 L CB -0.424 41.623 42.059 -0.019 0.000 0.903 131 L HN 0.139 nan 8.230 nan 0.000 0.435 132 K N 0.831 121.206 120.400 -0.042 0.000 2.020 132 K HA -0.259 4.062 4.320 0.003 0.000 0.212 132 K C 2.069 178.648 176.600 -0.035 0.000 1.050 132 K CA 2.166 58.430 56.287 -0.039 0.000 0.929 132 K CB -0.030 32.447 32.500 -0.039 0.000 0.714 132 K HN 0.546 nan 8.250 nan 0.000 0.443 133 E N 0.133 120.314 120.200 -0.033 0.000 2.216 133 E HA -0.127 4.224 4.350 0.003 0.000 0.192 133 E C 2.045 178.628 176.600 -0.028 0.000 0.988 133 E CA 0.757 57.140 56.400 -0.029 0.000 0.834 133 E CB -0.245 29.439 29.700 -0.026 0.000 0.772 133 E HN 0.352 nan 8.360 nan 0.000 0.479 134 I N 1.401 121.953 120.570 -0.030 0.000 2.179 134 I HA -0.254 3.918 4.170 0.003 0.000 0.242 134 I C 2.412 178.508 176.117 -0.034 0.000 1.088 134 I CA 0.915 62.197 61.300 -0.030 0.000 1.357 134 I CB -0.137 37.846 38.000 -0.029 0.000 1.051 134 I HN 0.055 nan 8.210 nan 0.000 0.409 135 V N 0.972 120.863 119.914 -0.039 0.000 2.295 135 V HA -0.301 3.821 4.120 0.003 0.000 0.246 135 V C 2.700 178.768 176.094 -0.043 0.000 1.049 135 V CA 2.030 64.303 62.300 -0.045 0.000 1.024 135 V CB -1.007 30.785 31.823 -0.052 0.000 0.648 135 V HN 0.502 nan 8.190 nan 0.000 0.447 136 A N 0.117 122.914 122.820 -0.037 0.000 1.902 136 A HA -0.245 4.077 4.320 0.003 0.000 0.217 136 A C 1.895 179.460 177.584 -0.031 0.000 1.181 136 A CA 2.026 54.043 52.037 -0.033 0.000 0.623 136 A CB -0.602 18.381 19.000 -0.027 0.000 0.818 136 A HN 0.576 nan 8.150 nan 0.000 0.443 137 D N 0.328 120.711 120.400 -0.028 0.000 2.348 137 D HA -0.009 4.633 4.640 0.003 0.000 0.216 137 D C 1.420 177.703 176.300 -0.029 0.000 0.970 137 D CA 0.929 54.914 54.000 -0.025 0.000 0.889 137 D CB -0.332 40.455 40.800 -0.021 0.000 0.912 137 D HN 0.559 nan 8.370 nan 0.000 0.524 138 S N 0.266 115.944 115.700 -0.036 0.000 2.641 138 S HA 0.100 4.572 4.470 0.003 0.000 0.261 138 S C 0.473 175.044 174.600 -0.048 0.000 1.257 138 S CA -0.520 57.656 58.200 -0.039 0.000 0.983 138 S CB 1.247 64.422 63.200 -0.042 0.000 0.990 138 S HN -0.173 nan 8.310 nan 0.000 0.572 139 D N 0.320 120.689 120.400 -0.053 0.000 2.491 139 D HA 0.282 4.924 4.640 0.003 0.000 0.228 139 D C 0.407 176.649 176.300 -0.096 0.000 1.183 139 D CA -0.174 53.785 54.000 -0.067 0.000 0.827 139 D CB 0.207 40.978 40.800 -0.048 0.000 0.989 139 D HN 0.274 nan 8.370 nan 0.000 0.494 143 K N 1.233 121.586 120.400 -0.078 0.000 2.436 143 K HA 0.049 4.371 4.320 0.003 0.000 0.275 143 K C -0.008 176.694 176.600 0.171 0.000 0.999 143 K CA 0.042 56.323 56.287 -0.010 0.000 0.980 143 K CB 0.650 33.064 32.500 -0.142 0.000 0.919 143 K HN 0.508 nan 8.250 nan 0.000 0.484 144 E N 0.832 121.117 120.200 0.142 0.000 2.694 144 E HA -0.128 4.224 4.350 0.003 0.000 0.250 144 E C 0.622 177.292 176.600 0.117 0.000 0.963 144 E CA 1.015 57.504 56.400 0.148 0.000 0.949 144 E CB -0.075 29.693 29.700 0.113 0.000 0.911 144 E HN 0.779 nan 8.360 nan 0.000 0.500 145 G N 3.547 112.401 108.800 0.090 0.000 2.184 145 G HA2 -0.331 3.631 3.960 0.003 0.000 0.206 145 G HA3 -0.331 3.631 3.960 0.003 0.000 0.206 145 G C 0.381 175.348 174.900 0.111 0.000 0.995 145 G CA 0.247 45.385 45.100 0.064 0.000 0.651 145 G HN 0.738 nan 8.290 nan 0.000 0.511 146 Y N 1.004 121.411 120.300 0.177 0.000 2.293 146 Y HA 0.265 4.818 4.550 0.004 0.000 0.291 146 Y C 2.100 178.293 175.900 0.489 0.000 1.137 146 Y CA 1.808 60.107 58.100 0.332 0.000 1.202 146 Y CB -0.411 38.251 38.460 0.336 0.000 0.990 146 Y HN 0.298 nan 8.280 nan 0.000 0.537 147 E N 0.672 120.657 120.200 -0.358 0.000 2.106 147 E HA -0.158 4.194 4.350 0.003 0.000 0.192 147 E C 1.895 178.580 176.600 0.142 0.000 0.984 147 E CA 1.194 57.546 56.400 -0.080 0.000 0.806 147 E CB -0.289 29.259 29.700 -0.252 0.000 0.750 147 E HN 0.526 nan 8.360 nan 0.000 0.458 148 N N -0.433 118.326 118.700 0.098 0.000 2.207 148 N HA -0.089 4.653 4.740 0.003 0.000 0.182 148 N C 1.574 177.189 175.510 0.175 0.000 1.020 148 N CA 0.477 53.600 53.050 0.123 0.000 0.858 148 N CB -0.066 38.474 38.487 0.089 0.000 0.991 148 N HN 0.107 nan 8.380 nan 0.000 0.427 149 F N 1.355 121.338 119.950 0.056 0.000 2.025 149 F HA -0.199 4.330 4.527 0.003 0.000 0.297 149 F C 1.911 177.707 175.800 -0.006 0.000 1.132 149 F CA 1.672 59.650 58.000 -0.036 0.000 1.191 149 F CB -0.799 38.106 39.000 -0.158 0.000 0.963 149 F HN -0.081 nan 8.300 nan 0.000 0.481 150 F N 0.577 120.644 119.950 0.195 0.000 2.186 150 F HA 0.033 4.562 4.527 0.004 0.000 0.299 150 F C 2.669 178.559 175.800 0.149 0.000 1.090 150 F CA 1.335 59.436 58.000 0.168 0.000 1.307 150 F CB -1.389 37.837 39.000 0.377 0.000 1.019 150 F HN 0.095 nan 8.300 nan 0.000 0.489 151 G N -0.099 108.893 108.800 0.320 0.000 2.404 151 G HA2 -0.169 3.793 3.960 0.003 0.000 0.215 151 G HA3 -0.169 3.793 3.960 0.003 0.000 0.215 151 G C 1.861 176.812 174.900 0.085 0.000 1.174 151 G CA 0.421 45.618 45.100 0.162 0.000 0.780 151 G HN 0.075 nan 8.290 nan 0.000 0.537 152 K N 0.357 120.807 120.400 0.083 0.000 2.063 152 K HA 0.032 4.354 4.320 0.003 0.000 0.208 152 K C 2.527 179.198 176.600 0.118 0.000 1.048 152 K CA 0.636 56.988 56.287 0.108 0.000 0.928 152 K CB -0.622 31.901 32.500 0.039 0.000 0.713 152 K HN 0.344 nan 8.250 nan 0.000 0.442 153 L N 0.762 121.984 121.223 -0.002 0.000 2.027 153 L HA -0.217 4.125 4.340 0.003 0.000 0.206 153 L C 2.805 179.710 176.870 0.060 0.000 1.074 153 L CA 1.223 56.052 54.840 -0.019 0.000 0.745 153 L CB -0.438 41.518 42.059 -0.172 0.000 0.898 153 L HN 0.149 nan 8.230 nan 0.000 0.433 154 Q N 0.219 120.050 119.800 0.053 0.000 2.084 154 Q HA -0.273 4.068 4.340 0.003 0.000 0.202 154 Q C 2.167 178.140 176.000 -0.044 0.000 0.978 154 Q CA 1.726 57.517 55.803 -0.020 0.000 0.844 154 Q CB -0.289 28.286 28.738 -0.271 0.000 0.898 154 Q HN 0.374 nan 8.270 nan 0.000 0.426 155 Q N -1.087 118.692 119.800 -0.036 0.000 2.197 155 Q HA -0.214 4.128 4.340 0.003 0.000 0.207 155 Q C 0.687 176.541 176.000 -0.243 0.000 0.984 155 Q CA 1.755 57.491 55.803 -0.113 0.000 0.869 155 Q CB 0.018 28.718 28.738 -0.064 0.000 0.906 155 Q HN 0.648 nan 8.270 nan 0.000 0.426 156 H N -2.193 116.866 119.070 -0.020 0.000 2.594 156 H HA 0.261 4.819 4.556 0.003 0.000 0.279 156 H C 0.697 176.025 175.328 -0.001 0.000 1.042 156 H CA 0.504 56.546 56.048 -0.009 0.000 1.177 156 H CB 0.952 30.709 29.762 -0.008 0.000 1.524 156 H HN 0.427 nan 8.280 nan 0.000 0.537 157 G N 1.305 110.142 108.800 0.061 0.000 2.258 157 G HA2 -0.285 3.676 3.960 0.003 0.000 0.274 157 G HA3 -0.285 3.676 3.960 0.003 0.000 0.274 157 G C -0.054 174.892 174.900 0.077 0.000 1.021 157 G CA 0.124 45.257 45.100 0.054 0.000 0.798 157 G HN 0.222 nan 8.290 nan 0.000 0.507 158 I N 0.809 121.433 120.570 0.090 0.000 2.517 158 I HA 0.179 4.351 4.170 0.003 0.000 0.285 158 I C -1.657 174.528 176.117 0.113 0.000 1.106 158 I CA -3.062 58.289 61.300 0.085 0.000 1.402 158 I CB 0.087 38.120 38.000 0.056 0.000 1.399 158 I HN -0.102 nan 8.210 nan 0.000 0.535 159 P HA 0.075 nan 4.420 nan 0.000 0.264 159 P C -0.614 176.850 177.300 0.274 0.000 1.193 159 P CA 0.188 63.413 63.100 0.208 0.000 0.763 159 P CB 0.555 32.352 31.700 0.163 0.000 0.810 160 V N 5.254 125.367 119.914 0.330 0.000 2.443 160 V HA 0.362 4.484 4.120 0.003 0.000 0.293 160 V C -0.721 175.605 176.094 0.387 0.000 1.021 160 V CA -0.403 62.103 62.300 0.345 0.000 0.848 160 V CB 1.269 33.276 31.823 0.307 0.000 0.998 160 V HN 0.379 nan 8.190 nan 0.000 0.424 161 F N 6.482 126.570 119.950 0.230 0.000 2.325 161 F HA 0.629 5.158 4.527 0.004 0.000 0.369 161 F C -0.124 175.794 175.800 0.196 0.000 1.095 161 F CA -0.565 57.483 58.000 0.080 0.000 1.082 161 F CB 0.707 39.726 39.000 0.031 0.000 1.289 161 F HN 0.372 nan 8.300 nan 0.000 0.462 162 I N 6.767 127.325 120.570 -0.021 0.000 2.352 162 I HA 0.128 4.300 4.170 0.003 0.000 0.290 162 I C -0.898 175.187 176.117 -0.053 0.000 1.036 162 I CA -0.293 61.060 61.300 0.088 0.000 1.336 162 I CB 0.613 38.689 38.000 0.126 0.000 1.407 162 I HN 0.442 nan 8.210 nan 0.000 0.497 163 F N 7.289 127.226 119.950 -0.021 0.000 2.430 163 F HA 0.478 5.006 4.527 0.002 0.000 0.362 163 F C -0.315 175.520 175.800 0.060 0.000 1.103 163 F CA -1.007 56.989 58.000 -0.007 0.000 1.045 163 F CB 1.206 40.370 39.000 0.272 0.000 1.276 163 F HN 0.296 nan 8.300 nan 0.000 0.444 164 S N 3.611 119.483 115.700 0.286 0.000 2.500 164 S HA 0.721 5.193 4.470 0.003 0.000 0.301 164 S C 0.529 175.164 174.600 0.059 0.000 1.092 164 S CA -0.011 58.254 58.200 0.108 0.000 1.030 164 S CB 1.600 64.846 63.200 0.076 0.000 1.031 164 S HN 0.770 nan 8.310 nan 0.000 0.483 165 A N 3.773 126.594 122.820 0.002 0.000 2.235 165 A HA 0.399 4.721 4.320 0.003 0.000 0.208 165 A C 1.186 178.832 177.584 0.104 0.000 1.172 165 A CA 0.613 52.663 52.037 0.022 0.000 0.786 165 A CB -0.916 18.077 19.000 -0.012 0.000 0.804 165 A HN 0.897 nan 8.150 nan 0.000 0.479 166 G N -0.354 108.476 108.800 0.051 0.000 2.514 166 G HA2 0.427 4.389 3.960 0.003 0.000 0.245 166 G HA3 0.427 4.389 3.960 0.003 0.000 0.245 166 G C -0.018 174.866 174.900 -0.026 0.000 1.488 166 G CA -0.584 44.533 45.100 0.030 0.000 1.063 166 G HN 0.262 nan 8.290 nan 0.000 0.557 167 I N 0.828 121.349 120.570 -0.082 0.000 2.321 167 I HA 0.263 4.434 4.170 0.003 0.000 0.291 167 I C 1.608 177.503 176.117 -0.369 0.000 0.998 167 I CA -0.333 60.879 61.300 -0.146 0.000 1.227 167 I CB 1.806 39.768 38.000 -0.064 0.000 1.368 167 I HN 0.586 nan 8.210 nan 0.000 0.466 168 G N 3.795 112.160 108.800 -0.725 0.000 2.422 168 G HA2 -0.182 3.780 3.960 0.003 0.000 0.218 168 G HA3 -0.182 3.780 3.960 0.003 0.000 0.218 168 G C 0.880 175.299 174.900 -0.801 0.000 1.140 168 G CA 0.563 44.855 45.100 -1.346 0.000 0.775 168 G HN 0.652 nan 8.290 nan 0.000 0.545 169 D N 0.283 120.422 120.400 -0.434 0.000 2.117 169 D HA -0.074 4.568 4.640 0.003 0.000 0.197 169 D C 2.642 178.884 176.300 -0.097 0.000 0.987 169 D CA 0.758 54.732 54.000 -0.042 0.000 0.829 169 D CB -0.226 40.629 40.800 0.092 0.000 0.961 169 D HN 0.207 nan 8.370 nan 0.000 0.460 170 V N 0.971 120.791 119.914 -0.157 0.000 2.261 170 V HA -0.222 3.900 4.120 0.003 0.000 0.246 170 V C 2.391 178.343 176.094 -0.236 0.000 1.047 170 V CA 1.341 63.548 62.300 -0.154 0.000 1.015 170 V CB -0.622 31.121 31.823 -0.134 0.000 0.642 170 V HN 0.250 nan 8.190 nan 0.000 0.446 171 L N -0.078 120.918 121.223 -0.378 0.000 1.990 171 L HA -0.262 4.080 4.340 0.003 0.000 0.213 171 L C 2.699 179.223 176.870 -0.576 0.000 1.072 171 L CA 2.091 56.534 54.840 -0.662 0.000 0.755 171 L CB -0.379 41.185 42.059 -0.826 0.000 0.889 171 L HN 0.418 nan 8.230 nan 0.000 0.432 172 E N -0.546 119.407 120.200 -0.412 0.000 2.077 172 E HA -0.292 4.060 4.350 0.003 0.000 0.193 172 E C 2.016 178.510 176.600 -0.177 0.000 0.989 172 E CA 1.308 57.493 56.400 -0.357 0.000 0.800 172 E CB -0.045 29.648 29.700 -0.011 0.000 0.746 172 E HN 0.466 nan 8.360 nan 0.000 0.452 173 E N 0.796 120.926 120.200 -0.117 0.000 2.110 173 E HA -0.144 4.208 4.350 0.003 0.000 0.193 173 E C 2.003 178.541 176.600 -0.104 0.000 0.988 173 E CA 0.736 57.092 56.400 -0.074 0.000 0.804 173 E CB -0.052 29.613 29.700 -0.058 0.000 0.745 173 E HN 0.017 nan 8.360 nan 0.000 0.458 174 V N 1.786 121.609 119.914 -0.151 0.000 2.255 174 V HA -0.308 3.814 4.120 0.003 0.000 0.247 174 V C 2.484 178.487 176.094 -0.153 0.000 1.051 174 V CA 2.147 64.370 62.300 -0.128 0.000 1.018 174 V CB -0.879 30.897 31.823 -0.078 0.000 0.641 174 V HN 0.526 nan 8.190 nan 0.000 0.445 175 I N -0.890 119.539 120.570 -0.235 0.000 2.315 175 I HA -0.190 3.982 4.170 0.003 0.000 0.248 175 I C 2.616 178.629 176.117 -0.174 0.000 1.117 175 I CA 1.906 63.037 61.300 -0.280 0.000 1.404 175 I CB -0.602 37.116 38.000 -0.469 0.000 1.071 175 I HN 0.147 nan 8.210 nan 0.000 0.419 176 R N 1.162 121.623 120.500 -0.065 0.000 2.073 176 R HA -0.184 4.158 4.340 0.003 0.000 0.234 176 R C 2.390 178.673 176.300 -0.028 0.000 1.134 176 R CA 2.030 58.140 56.100 0.017 0.000 0.952 176 R CB -0.285 30.060 30.300 0.074 0.000 0.850 176 R HN 0.525 nan 8.270 nan 0.000 0.433 177 Q N -0.604 119.169 119.800 -0.045 0.000 2.167 177 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 177 Q C 1.899 177.880 176.000 -0.032 0.000 0.970 177 Q CA 1.334 57.115 55.803 -0.037 0.000 0.855 177 Q CB 0.039 28.750 28.738 -0.045 0.000 0.911 177 Q HN 0.448 nan 8.270 nan 0.000 0.438 178 A N 0.125 122.908 122.820 -0.062 0.000 2.167 178 A HA 0.171 4.493 4.320 0.003 0.000 0.214 178 A C 1.559 179.176 177.584 0.054 0.000 1.151 178 A CA 0.884 52.907 52.037 -0.023 0.000 0.735 178 A CB -0.431 18.473 19.000 -0.160 0.000 0.802 178 A HN 0.464 nan 8.150 nan 0.000 0.467 179 G N -1.377 107.414 108.800 -0.015 0.000 2.160 179 G HA2 -0.196 3.765 3.960 0.003 0.000 0.251 179 G HA3 -0.196 3.765 3.960 0.003 0.000 0.251 179 G C 0.662 175.480 174.900 -0.137 0.000 1.008 179 G CA 0.884 45.973 45.100 -0.018 0.000 0.724 179 G HN 1.702 nan 8.290 nan 0.000 0.514 180 V N -3.978 115.756 119.914 -0.299 0.000 3.252 180 V HA 0.486 4.608 4.120 0.003 0.000 0.320 180 V C 0.613 176.256 176.094 -0.752 0.000 1.459 180 V CA -0.540 61.375 62.300 -0.642 0.000 1.095 180 V CB 0.024 31.544 31.823 -0.505 0.000 0.997 180 V HN 0.463 nan 8.190 nan 0.000 0.469 181 Y N 3.957 123.893 120.300 -0.607 0.000 2.667 181 Y HA 0.467 5.018 4.550 0.002 0.000 0.340 181 Y C 0.549 176.298 175.900 -0.252 0.000 1.303 181 Y CA -1.414 56.468 58.100 -0.363 0.000 1.769 181 Y CB -1.174 37.150 38.460 -0.225 0.000 1.804 181 Y HN 0.426 nan 8.280 nan 0.000 0.451 182 H N 0.254 119.426 119.070 0.171 0.000 2.505 182 H HA 0.108 4.666 4.556 0.004 0.000 0.358 182 H C 1.535 176.897 175.328 0.058 0.000 1.304 182 H CA 0.483 56.580 56.048 0.081 0.000 1.393 182 H CB 0.867 30.702 29.762 0.122 0.000 1.591 182 H HN 0.411 nan 8.280 nan 0.000 0.595 183 S N 0.752 116.555 115.700 0.171 0.000 2.383 183 S HA -0.218 4.253 4.470 0.003 0.000 0.229 183 S C 1.369 176.046 174.600 0.128 0.000 1.030 183 S CA 1.309 59.558 58.200 0.082 0.000 1.002 183 S CB -0.324 62.906 63.200 0.051 0.000 0.829 183 S HN 0.768 nan 8.310 nan 0.000 0.467 184 N N 1.613 120.421 118.700 0.180 0.000 2.571 184 N HA -0.022 4.720 4.740 0.003 0.000 0.189 184 N C -0.054 175.612 175.510 0.260 0.000 1.154 184 N CA 0.282 53.451 53.050 0.198 0.000 0.907 184 N CB -0.488 38.106 38.487 0.178 0.000 0.977 184 N HN 0.391 nan 8.380 nan 0.000 0.449 185 V N 1.370 121.462 119.914 0.298 0.000 2.348 185 V HA 0.187 4.309 4.120 0.003 0.000 0.270 185 V C 0.275 176.542 176.094 0.288 0.000 1.037 185 V CA -0.812 61.693 62.300 0.342 0.000 0.872 185 V CB 1.094 33.174 31.823 0.427 0.000 1.002 185 V HN 0.145 nan 8.190 nan 0.000 0.464 186 K N 4.279 124.777 120.400 0.164 0.000 2.185 186 K HA 0.595 4.916 4.320 0.003 0.000 0.269 186 K C -1.250 175.252 176.600 -0.163 0.000 0.987 186 K CA -0.439 55.847 56.287 -0.002 0.000 0.865 186 K CB 1.836 34.245 32.500 -0.152 0.000 1.090 186 K HN 0.458 nan 8.250 nan 0.000 0.450 187 V N 4.698 124.555 119.914 -0.095 0.000 2.370 187 V HA 0.281 4.403 4.120 0.003 0.000 0.283 187 V C -0.420 175.612 176.094 -0.102 0.000 1.023 187 V CA -0.861 61.368 62.300 -0.117 0.000 0.857 187 V CB 1.648 33.469 31.823 -0.003 0.000 0.985 187 V HN 0.463 nan 8.190 nan 0.000 0.443 188 V N 4.658 124.419 119.914 -0.255 0.000 2.350 188 V HA 0.665 4.786 4.120 0.003 0.000 0.285 188 V C 0.067 176.212 176.094 0.085 0.000 1.014 188 V CA 0.230 62.449 62.300 -0.135 0.000 0.831 188 V CB 1.454 32.960 31.823 -0.528 0.000 1.000 188 V HN 0.944 nan 8.190 nan 0.000 0.433 189 S N 3.840 119.672 115.700 0.221 0.000 2.880 189 S HA 0.489 4.960 4.470 0.003 0.000 0.308 189 S C -1.004 173.644 174.600 0.079 0.000 1.195 189 S CA -0.828 57.392 58.200 0.033 0.000 0.866 189 S CB 1.640 64.675 63.200 -0.274 0.000 1.254 189 S HN 0.677 nan 8.310 nan 0.000 0.571 190 N N 1.654 120.342 118.700 -0.019 0.000 2.402 190 N HA 0.313 5.055 4.740 0.003 0.000 0.252 190 N C -1.073 174.469 175.510 0.054 0.000 1.118 190 N CA 0.291 53.395 53.050 0.090 0.000 0.945 190 N CB -0.084 38.424 38.487 0.034 0.000 1.147 190 N HN 0.316 nan 8.380 nan 0.000 0.495 194 F N 2.061 121.949 119.950 -0.104 0.000 2.450 194 F HA 0.359 4.884 4.527 -0.002 0.000 0.332 194 F C 0.902 176.666 175.800 -0.060 0.000 1.093 194 F CA -0.677 57.270 58.000 -0.089 0.000 1.003 194 F CB 1.194 40.147 39.000 -0.079 0.000 1.151 194 F HN 0.190 nan 8.300 nan 0.000 0.474 195 D N 0.399 120.878 120.400 0.132 0.000 2.411 195 D HA 0.069 4.710 4.640 0.003 0.000 0.251 195 D C 0.856 177.195 176.300 0.066 0.000 1.201 195 D CA -0.480 53.561 54.000 0.068 0.000 0.996 195 D CB 0.303 41.127 40.800 0.039 0.000 1.101 195 D HN 0.742 nan 8.370 nan 0.000 0.504 196 E N -0.110 120.111 120.200 0.034 0.000 2.333 196 E HA -0.222 4.129 4.350 0.003 0.000 0.198 196 E C 0.549 177.153 176.600 0.006 0.000 1.007 196 E CA 0.549 56.960 56.400 0.018 0.000 0.845 196 E CB -0.491 29.214 29.700 0.009 0.000 0.766 196 E HN 0.345 nan 8.360 nan 0.000 0.507 197 N N 1.075 119.782 118.700 0.012 0.000 2.521 197 N HA -0.015 4.727 4.740 0.003 0.000 0.188 197 N C 0.871 176.374 175.510 -0.011 0.000 1.146 197 N CA 1.011 54.062 53.050 0.000 0.000 0.893 197 N CB 0.555 39.046 38.487 0.006 0.000 0.975 197 N HN 0.451 nan 8.380 nan 0.000 0.451 198 G N 0.481 109.281 108.800 0.000 0.000 2.246 198 G HA2 -0.246 3.716 3.960 0.003 0.000 0.273 198 G HA3 -0.246 3.716 3.960 0.003 0.000 0.273 198 G C -0.293 174.616 174.900 0.016 0.000 1.055 198 G CA 0.161 45.219 45.100 -0.071 0.000 0.851 198 G HN 0.178 nan 8.290 nan 0.000 0.500 199 V N 0.767 120.783 119.914 0.169 0.000 2.495 199 V HA 0.591 4.713 4.120 0.003 0.000 0.298 199 V C 0.785 177.036 176.094 0.262 0.000 1.031 199 V CA -1.075 61.344 62.300 0.198 0.000 0.871 199 V CB 1.750 33.620 31.823 0.079 0.000 0.988 199 V HN 0.594 nan 8.190 nan 0.000 0.432 200 L N 5.387 126.739 121.223 0.214 0.000 2.706 200 L HA -0.026 4.316 4.340 0.003 0.000 0.282 200 L C 1.260 178.041 176.870 -0.149 0.000 1.219 200 L CA 1.102 55.827 54.840 -0.191 0.000 0.935 200 L CB 0.006 41.924 42.059 -0.235 0.000 1.204 200 L HN 0.907 nan 8.230 nan 0.000 0.491 201 K N 3.401 123.672 120.400 -0.215 0.000 2.412 201 K HA 0.598 4.920 4.320 0.003 0.000 0.202 201 K C 0.494 177.026 176.600 -0.113 0.000 1.102 201 K CA 0.182 56.400 56.287 -0.115 0.000 1.027 201 K CB 0.561 33.023 32.500 -0.062 0.000 0.931 201 K HN 0.722 nan 8.250 nan 0.000 0.557 202 G N 0.233 108.897 108.800 -0.226 0.000 2.323 202 G HA2 0.322 4.283 3.960 0.003 0.000 0.291 202 G HA3 0.322 4.283 3.960 0.003 0.000 0.291 202 G C -2.018 172.693 174.900 -0.314 0.000 1.278 202 G CA -1.039 43.999 45.100 -0.102 0.000 0.860 202 G HN 0.013 nan 8.290 nan 0.000 0.504 203 F N 0.920 120.814 119.950 -0.094 0.000 2.522 203 F HA 0.623 5.152 4.527 0.003 0.000 0.324 203 F C 0.755 176.536 175.800 -0.032 0.000 1.077 203 F CA -0.657 57.283 58.000 -0.100 0.000 0.944 203 F CB 2.395 41.330 39.000 -0.109 0.000 1.175 203 F HN 0.158 nan 8.300 nan 0.000 0.468 204 K N 1.539 122.016 120.400 0.128 0.000 2.174 204 K HA 0.584 4.906 4.320 0.003 0.000 0.275 204 K C 0.514 177.199 176.600 0.142 0.000 1.015 204 K CA 0.235 56.583 56.287 0.102 0.000 0.933 204 K CB 1.089 33.636 32.500 0.078 0.000 1.025 204 K HN 0.876 nan 8.250 nan 0.000 0.463 205 G N 2.114 110.974 108.800 0.101 0.000 2.512 205 G HA2 -0.251 3.711 3.960 0.003 0.000 0.240 205 G HA3 -0.251 3.711 3.960 0.003 0.000 0.240 205 G C -0.871 174.089 174.900 0.101 0.000 1.246 205 G CA -0.542 44.615 45.100 0.095 0.000 0.919 205 G HN 0.612 nan 8.290 nan 0.000 0.577 206 E N -0.541 119.718 120.200 0.099 0.000 2.212 206 E HA 0.531 4.883 4.350 0.003 0.000 0.270 206 E C -0.158 176.500 176.600 0.096 0.000 0.956 206 E CA -0.918 55.539 56.400 0.096 0.000 0.825 206 E CB 2.274 32.027 29.700 0.087 0.000 1.167 206 E HN 0.677 nan 8.360 nan 0.000 0.400 207 L N 2.907 124.177 121.223 0.079 0.000 2.410 207 L HA 0.246 4.588 4.340 0.003 0.000 0.273 207 L C -0.889 175.963 176.870 -0.030 0.000 1.152 207 L CA 0.398 55.263 54.840 0.041 0.000 0.855 207 L CB 0.199 42.271 42.059 0.022 0.000 1.129 207 L HN 0.408 nan 8.230 nan 0.000 0.463 208 I N 5.818 126.359 120.570 -0.048 0.000 2.315 208 I HA 0.334 4.505 4.170 0.003 0.000 0.291 208 I C -0.128 175.776 176.117 -0.354 0.000 1.006 208 I CA -0.544 60.673 61.300 -0.137 0.000 1.265 208 I CB 0.618 38.644 38.000 0.044 0.000 1.387 208 I HN 0.831 nan 8.210 nan 0.000 0.475 209 H N 3.408 122.172 119.070 -0.510 0.000 2.896 209 H HA 0.377 4.935 4.556 0.003 0.000 0.318 209 H C 0.616 175.615 175.328 -0.549 0.000 1.409 209 H CA -0.925 54.574 56.048 -0.914 0.000 1.328 209 H CB 0.739 29.707 29.762 -1.323 0.000 1.940 209 H HN 0.144 nan 8.280 nan 0.000 0.665 210 V N -0.490 119.237 119.914 -0.312 0.000 2.490 210 V HA -0.174 3.948 4.120 0.003 0.000 0.250 210 V C 0.668 176.583 176.094 -0.299 0.000 1.061 210 V CA 1.824 63.918 62.300 -0.343 0.000 1.064 210 V CB -0.895 30.644 31.823 -0.474 0.000 0.670 210 V HN 0.650 nan 8.190 nan 0.000 0.461 211 F N 1.217 121.113 119.950 -0.090 0.000 2.749 211 F HA 0.303 4.832 4.527 0.004 0.000 0.300 211 F C 1.341 176.885 175.800 -0.426 0.000 1.103 211 F CA -0.003 57.855 58.000 -0.236 0.000 1.342 211 F CB -0.465 38.372 39.000 -0.272 0.000 1.098 211 F HN 0.523 nan 8.300 nan 0.000 0.586 212 N N -0.234 118.151 118.700 -0.526 0.000 2.467 212 N HA 0.045 4.786 4.740 0.003 0.000 0.278 212 N C 0.641 176.103 175.510 -0.080 0.000 1.306 212 N CA -0.065 52.827 53.050 -0.264 0.000 0.905 212 N CB -0.317 37.893 38.487 -0.462 0.000 1.236 212 N HN 0.098 nan 8.380 nan 0.000 0.509 213 K N -0.509 119.843 120.400 -0.079 0.000 2.288 213 K HA -0.122 4.200 4.320 0.003 0.000 0.201 213 K C 1.242 177.984 176.600 0.237 0.000 1.048 213 K CA 0.543 56.786 56.287 -0.072 0.000 0.956 213 K CB -0.174 32.037 32.500 -0.482 0.000 0.746 213 K HN 0.364 nan 8.250 nan 0.000 0.461 214 H N 2.228 121.378 119.070 0.134 0.000 2.321 214 H HA -0.192 4.366 4.556 0.003 0.000 0.295 214 H C 1.288 176.720 175.328 0.173 0.000 1.102 214 H CA 2.330 58.468 56.048 0.149 0.000 1.266 214 H CB 0.026 29.860 29.762 0.119 0.000 1.363 214 H HN 0.157 nan 8.280 nan 0.000 0.492 215 D N -0.502 119.982 120.400 0.140 0.000 2.087 215 D HA -0.126 4.516 4.640 0.003 0.000 0.192 215 D C 2.501 178.848 176.300 0.079 0.000 0.993 215 D CA 1.588 55.636 54.000 0.079 0.000 0.828 215 D CB -1.149 39.752 40.800 0.168 0.000 0.968 215 D HN 0.613 nan 8.370 nan 0.000 0.448 216 G N 0.633 109.574 108.800 0.235 0.000 2.422 216 G HA2 -0.172 3.790 3.960 0.003 0.000 0.218 216 G HA3 -0.172 3.790 3.960 0.003 0.000 0.218 216 G C 1.701 176.662 174.900 0.102 0.000 1.146 216 G CA 1.329 46.578 45.100 0.250 0.000 0.769 216 G HN 0.418 nan 8.290 nan 0.000 0.547 217 A N 0.261 123.214 122.820 0.221 0.000 1.898 217 A HA 0.122 4.444 4.320 0.003 0.000 0.216 217 A C 2.299 179.859 177.584 -0.041 0.000 1.181 217 A CA 1.270 53.361 52.037 0.090 0.000 0.620 217 A CB -0.335 18.756 19.000 0.153 0.000 0.819 217 A HN 0.297 nan 8.150 nan 0.000 0.442 218 L N -0.183 120.971 121.223 -0.115 0.000 2.201 218 L HA -0.053 4.289 4.340 0.003 0.000 0.212 218 L C 1.652 178.516 176.870 -0.011 0.000 1.105 218 L CA 1.458 56.234 54.840 -0.106 0.000 0.775 218 L CB -0.220 41.716 42.059 -0.206 0.000 0.913 218 L HN 0.277 nan 8.230 nan 0.000 0.440 219 K N -0.158 120.251 120.400 0.015 0.000 2.551 219 K HA 0.141 4.462 4.320 0.003 0.000 0.204 219 K C 0.288 176.928 176.600 0.067 0.000 1.033 219 K CA 0.018 56.330 56.287 0.042 0.000 1.187 219 K CB -0.061 32.466 32.500 0.044 0.000 0.900 219 K HN 0.285 nan 8.250 nan 0.000 0.499 220 N N 0.258 119.026 118.700 0.114 0.000 2.232 220 N HA 0.017 4.759 4.740 0.003 0.000 0.240 220 N C 0.444 176.100 175.510 0.243 0.000 1.307 220 N CA 0.113 53.260 53.050 0.163 0.000 0.859 220 N CB 0.956 39.555 38.487 0.187 0.000 1.260 220 N HN -0.015 nan 8.380 nan 0.000 0.501 221 T N 1.446 116.122 114.554 0.203 0.000 2.656 221 T HA -0.268 4.084 4.350 0.003 0.000 0.262 221 T C 1.200 175.975 174.700 0.125 0.000 1.070 221 T CA 1.825 64.022 62.100 0.162 0.000 1.160 221 T CB -0.260 68.658 68.868 0.084 0.000 0.855 221 T HN 0.331 nan 8.240 nan 0.000 0.456 222 D N -0.038 120.417 120.400 0.091 0.000 2.321 222 D HA -0.202 4.440 4.640 0.003 0.000 0.194 222 D C 1.723 178.053 176.300 0.050 0.000 1.013 222 D CA 2.119 56.157 54.000 0.064 0.000 0.863 222 D CB -0.728 40.111 40.800 0.065 0.000 1.011 222 D HN 0.515 nan 8.370 nan 0.000 0.457 223 Y N 0.858 121.099 120.300 -0.100 0.000 2.069 223 Y HA -0.316 4.237 4.550 0.004 0.000 0.278 223 Y C 2.458 178.177 175.900 -0.301 0.000 1.175 223 Y CA 1.790 59.748 58.100 -0.238 0.000 1.134 223 Y CB -0.755 37.475 38.460 -0.383 0.000 0.965 223 Y HN -0.091 nan 8.280 nan 0.000 0.498 224 F N 0.120 120.055 119.950 -0.025 0.000 2.216 224 F HA -0.189 4.340 4.527 0.003 0.000 0.300 224 F C 2.804 178.518 175.800 -0.142 0.000 1.085 224 F CA 1.502 59.416 58.000 -0.143 0.000 1.326 224 F CB -0.993 37.961 39.000 -0.075 0.000 1.027 224 F HN 0.207 nan 8.300 nan 0.000 0.497 225 S N -0.595 115.130 115.700 0.041 0.000 2.436 225 S HA -0.139 4.333 4.470 0.003 0.000 0.228 225 S C 1.677 176.255 174.600 -0.037 0.000 1.014 225 S CA 0.435 58.642 58.200 0.013 0.000 0.950 225 S CB -0.624 62.589 63.200 0.020 0.000 0.784 225 S HN 0.494 nan 8.310 nan 0.000 0.504 226 Q N 0.719 120.465 119.800 -0.090 0.000 2.291 226 Q HA 0.143 4.485 4.340 0.003 0.000 0.205 226 Q C 1.015 176.940 176.000 -0.125 0.000 0.970 226 Q CA 0.794 56.531 55.803 -0.110 0.000 0.876 226 Q CB -0.366 28.287 28.738 -0.142 0.000 0.935 226 Q HN 0.560 nan 8.270 nan 0.000 0.455 227 L N 0.600 121.731 121.223 -0.154 0.000 3.017 227 L HA 0.189 4.531 4.340 0.003 0.000 0.255 227 L C 1.679 178.526 176.870 -0.038 0.000 1.247 227 L CA -0.201 54.564 54.840 -0.125 0.000 1.038 227 L CB 0.127 42.047 42.059 -0.232 0.000 1.380 227 L HN 0.064 nan 8.230 nan 0.000 0.548 228 K N 0.750 121.136 120.400 -0.024 0.000 2.113 228 K HA -0.206 4.115 4.320 0.003 0.000 0.208 228 K C 1.021 177.622 176.600 0.001 0.000 1.047 228 K CA 1.715 58.000 56.287 -0.003 0.000 0.928 228 K CB 0.235 32.731 32.500 -0.005 0.000 0.716 228 K HN 0.359 nan 8.250 nan 0.000 0.446 229 D N 0.690 121.088 120.400 -0.003 0.000 2.312 229 D HA -0.084 4.558 4.640 0.003 0.000 0.211 229 D C -0.040 176.269 176.300 0.016 0.000 0.964 229 D CA 0.723 54.726 54.000 0.005 0.000 0.877 229 D CB -0.254 40.548 40.800 0.003 0.000 0.924 229 D HN 0.287 nan 8.370 nan 0.000 0.515 230 N N 0.376 119.087 118.700 0.018 0.000 3.178 230 N HA 0.020 4.761 4.740 0.003 0.000 0.300 230 N C 0.556 176.097 175.510 0.053 0.000 1.242 230 N CA -0.131 52.942 53.050 0.039 0.000 1.192 230 N CB 0.424 38.935 38.487 0.039 0.000 1.463 230 N HN -0.072 nan 8.380 nan 0.000 0.539 231 S N -1.229 114.498 115.700 0.044 0.000 2.575 231 S HA 0.156 4.628 4.470 0.003 0.000 0.215 231 S C 0.376 175.007 174.600 0.053 0.000 0.966 231 S CA -0.438 57.782 58.200 0.034 0.000 0.911 231 S CB 0.073 63.279 63.200 0.009 0.000 0.780 231 S HN 0.225 nan 8.310 nan 0.000 0.514 232 N N 1.620 120.373 118.700 0.089 0.000 2.408 232 N HA 0.612 5.354 4.740 0.003 0.000 0.280 232 N C -1.335 174.243 175.510 0.114 0.000 1.002 232 N CA -0.336 52.790 53.050 0.127 0.000 0.907 232 N CB 1.349 39.922 38.487 0.143 0.000 1.161 232 N HN 0.189 nan 8.380 nan 0.000 0.488 233 I N 1.951 122.592 120.570 0.119 0.000 2.569 233 I HA 0.462 4.634 4.170 0.003 0.000 0.296 233 I C -0.111 176.088 176.117 0.138 0.000 1.028 233 I CA -0.437 60.941 61.300 0.130 0.000 1.082 233 I CB 2.028 40.098 38.000 0.118 0.000 1.264 233 I HN 0.305 nan 8.210 nan 0.000 0.429 234 I N 6.110 126.776 120.570 0.160 0.000 2.355 234 I HA 0.413 4.585 4.170 0.003 0.000 0.288 234 I C -0.857 175.384 176.117 0.208 0.000 0.999 234 I CA -0.589 60.815 61.300 0.173 0.000 1.163 234 I CB 1.499 39.605 38.000 0.178 0.000 1.316 234 I HN 0.355 nan 8.210 nan 0.000 0.454 235 L N 8.018 129.359 121.223 0.196 0.000 2.296 235 L HA 0.636 4.978 4.340 0.003 0.000 0.286 235 L C -1.413 175.602 176.870 0.242 0.000 1.023 235 L CA -0.442 54.531 54.840 0.222 0.000 0.812 235 L CB 1.138 43.307 42.059 0.182 0.000 1.223 235 L HN 0.503 nan 8.230 nan 0.000 0.421 236 L N 5.453 126.829 121.223 0.255 0.000 2.385 236 L HA 0.916 5.258 4.340 0.003 0.000 0.273 236 L C 0.136 177.159 176.870 0.255 0.000 0.990 236 L CA -0.170 54.811 54.840 0.236 0.000 0.821 236 L CB 1.876 44.054 42.059 0.198 0.000 1.279 236 L HN 0.712 nan 8.230 nan 0.000 0.412 237 G N 0.353 109.310 108.800 0.261 0.000 2.687 237 G HA2 0.440 4.402 3.960 0.003 0.000 0.291 237 G HA3 0.440 4.402 3.960 0.003 0.000 0.291 237 G C -0.817 174.191 174.900 0.179 0.000 1.420 237 G CA -0.051 45.195 45.100 0.244 0.000 0.796 237 G HN 0.599 nan 8.290 nan 0.000 0.485 238 D N -1.966 118.552 120.400 0.196 0.000 2.480 238 D HA 0.077 4.719 4.640 0.003 0.000 0.243 238 D C 1.066 177.565 176.300 0.333 0.000 1.120 238 D CA 0.630 54.760 54.000 0.217 0.000 0.835 238 D CB 0.485 41.382 40.800 0.161 0.000 1.204 238 D HN 0.508 nan 8.370 nan 0.000 0.513 239 S N -0.192 115.680 115.700 0.285 0.000 2.687 239 S HA 0.206 4.678 4.470 0.003 0.000 0.283 239 S C 1.130 175.879 174.600 0.249 0.000 1.170 239 S CA -0.528 57.852 58.200 0.301 0.000 1.008 239 S CB 2.653 65.975 63.200 0.203 0.000 1.026 239 S HN -0.143 nan 8.310 nan 0.000 0.541 240 Q N 1.059 120.954 119.800 0.160 0.000 2.170 240 Q HA -0.039 4.303 4.340 0.003 0.000 0.203 240 Q C 2.210 178.242 176.000 0.054 0.000 0.976 240 Q CA 1.773 57.579 55.803 0.005 0.000 0.858 240 Q CB -1.141 27.599 28.738 0.004 0.000 0.907 240 Q HN 1.001 nan 8.270 nan 0.000 0.433 241 G N 1.443 110.344 108.800 0.168 0.000 2.469 241 G HA2 -0.259 3.703 3.960 0.003 0.000 0.220 241 G HA3 -0.259 3.703 3.960 0.003 0.000 0.220 241 G C 0.978 175.910 174.900 0.053 0.000 1.136 241 G CA 0.953 46.146 45.100 0.156 0.000 0.759 241 G HN 0.295 nan 8.290 nan 0.000 0.562 242 D N 0.368 120.808 120.400 0.065 0.000 2.310 242 D HA -0.030 4.612 4.640 0.003 0.000 0.212 242 D C 2.446 178.774 176.300 0.048 0.000 0.965 242 D CA 0.241 54.280 54.000 0.065 0.000 0.879 242 D CB -0.094 40.807 40.800 0.169 0.000 0.921 242 D HN 0.323 nan 8.370 nan 0.000 0.510 243 L N 0.226 121.424 121.223 -0.043 0.000 2.450 243 L HA -0.099 4.242 4.340 0.003 0.000 0.224 243 L C 1.298 178.146 176.870 -0.037 0.000 1.149 243 L CA 0.640 55.396 54.840 -0.140 0.000 0.816 243 L CB -0.073 41.809 42.059 -0.295 0.000 0.932 243 L HN -0.104 nan 8.230 nan 0.000 0.449 247 D N 0.616 120.957 120.400 -0.100 0.000 2.277 247 D HA 0.027 4.669 4.640 0.003 0.000 0.208 247 D C 1.803 178.001 176.300 -0.170 0.000 0.962 247 D CA 1.598 55.567 54.000 -0.053 0.000 0.865 247 D CB -0.051 40.831 40.800 0.136 0.000 0.939 247 D HN 0.513 nan 8.370 nan 0.000 0.510 248 G N 0.135 108.725 108.800 -0.350 0.000 2.985 248 G HA2 0.070 4.032 3.960 0.003 0.000 0.209 248 G HA3 0.070 4.032 3.960 0.003 0.000 0.209 248 G C 0.582 175.120 174.900 -0.603 0.000 1.165 248 G CA -0.172 44.668 45.100 -0.433 0.000 0.776 248 G HN 0.071 nan 8.290 nan 0.000 0.541 249 V N 1.503 121.058 119.914 -0.599 0.000 2.521 249 V HA 0.313 4.435 4.120 0.003 0.000 0.286 249 V C 1.747 177.749 176.094 -0.152 0.000 1.034 249 V CA 0.207 62.263 62.300 -0.406 0.000 1.045 249 V CB 0.760 32.406 31.823 -0.296 0.000 0.974 249 V HN 0.378 nan 8.190 nan 0.000 0.480 250 A N 5.677 128.467 122.820 -0.051 0.000 1.859 250 A HA -0.178 4.143 4.320 0.003 0.000 0.218 250 A C 0.808 178.376 177.584 -0.027 0.000 1.242 250 A CA 2.331 54.358 52.037 -0.016 0.000 0.661 250 A CB -0.584 18.426 19.000 0.016 0.000 0.842 250 A HN 1.077 nan 8.150 nan 0.000 0.455 251 N N -3.194 115.492 118.700 -0.022 0.000 2.229 251 N HA 0.541 5.283 4.740 0.003 0.000 0.298 251 N C -1.399 174.093 175.510 -0.031 0.000 1.114 251 N CA -0.713 52.320 53.050 -0.029 0.000 0.776 251 N CB 2.360 40.833 38.487 -0.023 0.000 1.501 251 N HN 0.056 nan 8.380 nan 0.000 0.474 252 V N 1.029 120.917 119.914 -0.044 0.000 2.444 252 V HA 0.299 4.421 4.120 0.003 0.000 0.294 252 V C 0.490 176.529 176.094 -0.093 0.000 1.022 252 V CA -0.434 61.837 62.300 -0.049 0.000 0.850 252 V CB 1.205 33.002 31.823 -0.043 0.000 0.992 252 V HN 0.891 nan 8.190 nan 0.000 0.426 253 E N 2.194 122.318 120.200 -0.126 0.000 2.110 253 E HA 0.165 4.517 4.350 0.003 0.000 0.193 253 E C -0.437 175.814 176.600 -0.583 0.000 0.950 253 E CA 0.463 56.670 56.400 -0.321 0.000 0.840 253 E CB 0.419 29.952 29.700 -0.278 0.000 0.809 253 E HN 0.823 nan 8.360 nan 0.000 0.465 254 H N -0.937 118.141 119.070 0.014 0.000 2.771 254 H HA 0.479 5.037 4.556 0.003 0.000 0.361 254 H C -1.136 174.208 175.328 0.027 0.000 1.108 254 H CA -0.544 55.514 56.048 0.018 0.000 1.201 254 H CB 2.372 32.145 29.762 0.018 0.000 1.681 254 H HN 0.008 nan 8.280 nan 0.000 0.534 255 I N 3.250 123.899 120.570 0.131 0.000 2.533 255 I HA 0.360 4.532 4.170 0.003 0.000 0.290 255 I C -1.721 174.458 176.117 0.104 0.000 1.056 255 I CA -1.138 60.223 61.300 0.102 0.000 1.057 255 I CB 1.401 39.437 38.000 0.059 0.000 1.240 255 I HN 0.447 nan 8.210 nan 0.000 0.423 256 L N 8.038 129.329 121.223 0.113 0.000 2.307 256 L HA 0.541 4.882 4.340 0.003 0.000 0.284 256 L C -1.104 175.844 176.870 0.130 0.000 1.023 256 L CA -0.073 54.836 54.840 0.114 0.000 0.810 256 L CB 1.262 43.392 42.059 0.118 0.000 1.231 256 L HN 0.499 nan 8.230 nan 0.000 0.423 257 K N 6.338 126.821 120.400 0.139 0.000 2.394 257 K HA 0.579 4.901 4.320 0.003 0.000 0.260 257 K C -1.277 175.500 176.600 0.296 0.000 0.967 257 K CA -0.290 56.119 56.287 0.203 0.000 0.855 257 K CB 1.581 34.144 32.500 0.106 0.000 1.101 257 K HN 0.510 nan 8.250 nan 0.000 0.433 258 I N 1.849 122.571 120.570 0.254 0.000 2.389 258 I HA 0.322 4.494 4.170 0.003 0.000 0.288 258 I C 0.254 176.229 176.117 -0.237 0.000 0.999 258 I CA -0.654 60.658 61.300 0.019 0.000 1.129 258 I CB 2.043 40.008 38.000 -0.059 0.000 1.288 258 I HN 0.622 nan 8.210 nan 0.000 0.444 259 G N 5.313 113.731 108.800 -0.637 0.000 2.422 259 G HA2 0.471 4.433 3.960 0.003 0.000 0.317 259 G HA3 0.471 4.433 3.960 0.003 0.000 0.317 259 G C -1.229 173.324 174.900 -0.578 0.000 1.210 259 G CA -0.335 44.102 45.100 -1.104 0.000 0.930 259 G HN 0.377 nan 8.290 nan 0.000 0.468 260 Y N 2.121 122.258 120.300 -0.271 0.000 2.539 260 Y HA 0.203 4.755 4.550 0.004 0.000 0.352 260 Y C 0.439 176.235 175.900 -0.173 0.000 1.004 260 Y CA -0.492 57.499 58.100 -0.182 0.000 1.278 260 Y CB 1.386 39.760 38.460 -0.143 0.000 1.136 260 Y HN 0.366 nan 8.280 nan 0.000 0.528 261 L N 5.005 126.134 121.223 -0.157 0.000 2.302 261 L HA 0.321 4.663 4.340 0.003 0.000 0.285 261 L C 0.435 177.120 176.870 -0.308 0.000 1.090 261 L CA 0.300 54.932 54.840 -0.346 0.000 0.866 261 L CB -0.075 41.694 42.059 -0.483 0.000 1.244 261 L HN 0.557 nan 8.230 nan 0.000 0.435 262 N N 1.900 120.375 118.700 -0.374 0.000 2.409 262 N HA 0.055 4.797 4.740 0.003 0.000 0.174 262 N C -0.201 174.843 175.510 -0.778 0.000 1.037 262 N CA 0.318 52.968 53.050 -0.667 0.000 0.898 262 N CB 0.270 38.174 38.487 -0.971 0.000 1.010 262 N HN 0.606 nan 8.380 nan 0.000 0.445 263 D N -1.089 119.026 120.400 -0.475 0.000 2.615 263 D HA 0.331 4.973 4.640 0.003 0.000 0.267 263 D C -0.668 175.542 176.300 -0.149 0.000 1.236 263 D CA -0.550 53.290 54.000 -0.266 0.000 0.839 263 D CB 1.115 41.850 40.800 -0.108 0.000 1.380 263 D HN -0.173 nan 8.370 nan 0.000 0.433 264 R N 0.433 120.903 120.500 -0.050 0.000 3.405 264 R HA -0.144 4.198 4.340 0.003 0.000 0.258 264 R C 0.961 177.205 176.300 -0.095 0.000 1.030 264 R CA 0.371 56.450 56.100 -0.034 0.000 0.691 264 R CB -2.051 28.249 30.300 0.001 0.000 1.093 264 R HN 0.256 nan 8.270 nan 0.000 0.448 265 V N -0.040 119.807 119.914 -0.112 0.000 2.261 265 V HA -0.261 3.861 4.120 0.003 0.000 0.246 265 V C 1.987 178.028 176.094 -0.090 0.000 1.047 265 V CA 2.366 64.585 62.300 -0.136 0.000 1.015 265 V CB -0.214 31.532 31.823 -0.129 0.000 0.642 265 V HN 0.317 nan 8.190 nan 0.000 0.446 266 D N -0.427 119.940 120.400 -0.054 0.000 2.097 266 D HA -0.183 4.459 4.640 0.003 0.000 0.195 266 D C 2.234 178.524 176.300 -0.018 0.000 0.989 266 D CA 1.505 55.487 54.000 -0.030 0.000 0.827 266 D CB -0.252 40.537 40.800 -0.019 0.000 0.966 266 D HN 0.595 nan 8.370 nan 0.000 0.456 267 E N 0.125 120.317 120.200 -0.013 0.000 2.118 267 E HA -0.162 4.190 4.350 0.003 0.000 0.195 267 E C 1.645 178.255 176.600 0.016 0.000 0.992 267 E CA 0.870 57.272 56.400 0.003 0.000 0.804 267 E CB -0.009 29.696 29.700 0.009 0.000 0.741 267 E HN 0.289 nan 8.360 nan 0.000 0.458 268 L N 0.324 121.542 121.223 -0.009 0.000 2.638 268 L HA 0.061 4.403 4.340 0.003 0.000 0.232 268 L C 2.193 179.092 176.870 0.048 0.000 1.099 268 L CA -0.367 54.492 54.840 0.031 0.000 0.883 268 L CB 0.040 42.076 42.059 -0.038 0.000 1.136 268 L HN 0.162 nan 8.230 nan 0.000 0.492 269 L N 1.275 122.489 121.223 -0.015 0.000 1.990 269 L HA -0.263 4.079 4.340 0.003 0.000 0.213 269 L C 2.493 179.415 176.870 0.088 0.000 1.072 269 L CA 2.283 57.128 54.840 0.009 0.000 0.755 269 L CB -0.467 41.581 42.059 -0.018 0.000 0.889 269 L HN 0.360 nan 8.230 nan 0.000 0.432 270 E N -0.766 119.477 120.200 0.072 0.000 2.058 270 E HA -0.328 4.024 4.350 0.003 0.000 0.194 270 E C 2.211 178.877 176.600 0.110 0.000 0.997 270 E CA 1.687 58.132 56.400 0.076 0.000 0.801 270 E CB -0.165 29.565 29.700 0.050 0.000 0.746 270 E HN 0.323 nan 8.360 nan 0.000 0.450 271 K N -0.254 120.235 120.400 0.148 0.000 2.026 271 K HA -0.094 4.228 4.320 0.003 0.000 0.208 271 K C 0.159 176.880 176.600 0.201 0.000 1.048 271 K CA 0.985 57.367 56.287 0.158 0.000 0.929 271 K CB -0.635 31.966 32.500 0.168 0.000 0.713 271 K HN 0.122 nan 8.250 nan 0.000 0.439 275 S N -1.022 114.677 115.700 -0.002 0.000 2.527 275 S HA 0.195 4.667 4.470 0.003 0.000 0.227 275 S C 0.646 175.153 174.600 -0.154 0.000 1.059 275 S CA -0.103 58.031 58.200 -0.110 0.000 0.919 275 S CB 0.488 63.562 63.200 -0.209 0.000 0.805 275 S HN 0.061 nan 8.310 nan 0.000 0.500 276 Y N 2.761 123.030 120.300 -0.053 0.000 2.320 276 Y HA 0.404 4.955 4.550 0.003 0.000 0.324 276 Y C 1.113 177.014 175.900 0.003 0.000 1.190 276 Y CA -0.657 57.426 58.100 -0.028 0.000 1.215 276 Y CB 0.822 39.266 38.460 -0.027 0.000 1.221 276 Y HN 0.045 nan 8.280 nan 0.000 0.486 277 D N 1.673 122.182 120.400 0.181 0.000 2.123 277 D HA -0.014 4.628 4.640 0.003 0.000 0.200 277 D C 0.061 176.430 176.300 0.114 0.000 0.976 277 D CA 1.572 55.645 54.000 0.121 0.000 0.831 277 D CB 0.385 41.248 40.800 0.105 0.000 0.974 277 D HN 0.336 nan 8.370 nan 0.000 0.469 278 I N 1.285 121.917 120.570 0.102 0.000 2.406 278 I HA 0.176 4.348 4.170 0.003 0.000 0.290 278 I C -0.631 175.457 176.117 -0.049 0.000 0.999 278 I CA -0.723 60.591 61.300 0.024 0.000 1.124 278 I CB 2.701 40.689 38.000 -0.020 0.000 1.289 278 I HN -0.370 nan 8.210 nan 0.000 0.441 279 V N 7.278 127.154 119.914 -0.064 0.000 2.384 279 V HA 0.394 4.515 4.120 0.003 0.000 0.287 279 V C -0.057 175.919 176.094 -0.196 0.000 1.020 279 V CA -0.540 61.690 62.300 -0.117 0.000 0.850 279 V CB 1.609 33.429 31.823 -0.005 0.000 0.987 279 V HN 0.475 nan 8.190 nan 0.000 0.436 280 L N 5.706 126.737 121.223 -0.320 0.000 2.277 280 L HA 0.477 4.819 4.340 0.003 0.000 0.284 280 L C -0.406 176.335 176.870 -0.214 0.000 1.028 280 L CA -0.596 54.049 54.840 -0.326 0.000 0.835 280 L CB 1.529 43.240 42.059 -0.581 0.000 1.215 280 L HN 0.381 nan 8.230 nan 0.000 0.425 281 V N 4.345 124.170 119.914 -0.149 0.000 2.408 281 V HA 0.137 4.259 4.120 0.003 0.000 0.267 281 V C 0.593 176.628 176.094 -0.099 0.000 1.047 281 V CA -0.762 61.460 62.300 -0.130 0.000 0.937 281 V CB 0.675 32.431 31.823 -0.112 0.000 0.999 281 V HN 0.756 nan 8.190 nan 0.000 0.472 282 K N 2.277 122.605 120.400 -0.119 0.000 3.451 282 K HA -0.223 4.099 4.320 0.003 0.000 0.273 282 K C -0.057 176.526 176.600 -0.030 0.000 0.944 282 K CA 0.614 56.838 56.287 -0.105 0.000 0.734 282 K CB -0.549 31.892 32.500 -0.098 0.000 1.437 282 K HN 0.833 nan 8.250 nan 0.000 0.454 283 E N 1.301 121.520 120.200 0.032 0.000 2.199 283 E HA 0.184 4.536 4.350 0.003 0.000 0.265 283 E C -0.073 176.602 176.600 0.124 0.000 0.882 283 E CA -0.600 55.847 56.400 0.079 0.000 0.759 283 E CB 1.039 30.784 29.700 0.075 0.000 1.148 283 E HN 0.133 nan 8.360 nan 0.000 0.412 284 E N 2.180 122.425 120.200 0.075 0.000 2.496 284 E HA 0.158 4.509 4.350 0.003 0.000 0.200 284 E C -0.459 176.168 176.600 0.044 0.000 1.016 284 E CA -0.008 56.420 56.400 0.046 0.000 0.962 284 E CB 0.435 30.180 29.700 0.075 0.000 1.071 284 E HN 0.462 nan 8.360 nan 0.000 0.457 285 S N -0.823 114.921 115.700 0.073 0.000 2.671 285 S HA 0.512 4.984 4.470 0.003 0.000 0.299 285 S C 0.299 174.952 174.600 0.087 0.000 1.116 285 S CA -0.745 57.494 58.200 0.065 0.000 0.912 285 S CB 1.165 64.400 63.200 0.059 0.000 1.130 285 S HN 0.089 nan 8.310 nan 0.000 0.501 286 L N 1.247 122.498 121.223 0.048 0.000 2.741 286 L HA 0.293 4.634 4.340 0.003 0.000 0.237 286 L C 2.152 179.047 176.870 0.042 0.000 1.178 286 L CA 0.061 54.913 54.840 0.020 0.000 0.973 286 L CB -0.302 41.702 42.059 -0.092 0.000 1.255 286 L HN 0.941 nan 8.230 nan 0.000 0.498 287 E N -0.426 119.795 120.200 0.035 0.000 2.106 287 E HA -0.138 4.214 4.350 0.003 0.000 0.192 287 E C 1.896 178.502 176.600 0.009 0.000 0.984 287 E CA 1.055 57.475 56.400 0.033 0.000 0.806 287 E CB -0.193 29.524 29.700 0.028 0.000 0.750 287 E HN 0.242 nan 8.360 nan 0.000 0.458 288 V N 1.579 121.447 119.914 -0.078 0.000 2.255 288 V HA -0.259 3.863 4.120 0.003 0.000 0.247 288 V C 2.444 178.528 176.094 -0.017 0.000 1.051 288 V CA 1.681 63.871 62.300 -0.185 0.000 1.018 288 V CB -0.318 31.232 31.823 -0.454 0.000 0.641 288 V HN 0.284 nan 8.190 nan 0.000 0.445 289 V N 0.711 120.634 119.914 0.015 0.000 2.287 289 V HA -0.281 3.841 4.120 0.003 0.000 0.248 289 V C 2.377 178.574 176.094 0.173 0.000 1.053 289 V CA 2.546 64.917 62.300 0.119 0.000 1.027 289 V CB -0.712 31.199 31.823 0.146 0.000 0.646 289 V HN 0.645 nan 8.190 nan 0.000 0.447 290 N N 0.915 119.717 118.700 0.170 0.000 2.091 290 N HA -0.178 4.564 4.740 0.003 0.000 0.193 290 N C 2.084 177.664 175.510 0.116 0.000 1.021 290 N CA 2.003 55.145 53.050 0.153 0.000 0.862 290 N CB -0.709 37.859 38.487 0.135 0.000 1.018 290 N HN 0.744 nan 8.380 nan 0.000 0.429 291 S N 0.466 116.241 115.700 0.124 0.000 2.382 291 S HA -0.048 4.424 4.470 0.003 0.000 0.228 291 S C 2.097 176.779 174.600 0.137 0.000 1.027 291 S CA 0.706 58.991 58.200 0.141 0.000 0.991 291 S CB -0.602 62.724 63.200 0.209 0.000 0.823 291 S HN 0.287 nan 8.310 nan 0.000 0.469 292 I N 1.573 122.240 120.570 0.163 0.000 2.202 292 I HA -0.107 4.064 4.170 0.003 0.000 0.242 292 I C 2.486 178.641 176.117 0.064 0.000 1.091 292 I CA 1.052 62.426 61.300 0.124 0.000 1.368 292 I CB -0.482 37.612 38.000 0.157 0.000 1.058 292 I HN 0.250 nan 8.210 nan 0.000 0.410 293 L N 0.263 121.526 121.223 0.066 0.000 2.043 293 L HA -0.281 4.061 4.340 0.003 0.000 0.212 293 L C 2.700 179.554 176.870 -0.027 0.000 1.075 293 L CA 1.473 56.319 54.840 0.011 0.000 0.752 293 L CB -0.654 41.414 42.059 0.015 0.000 0.891 293 L HN 0.329 nan 8.230 nan 0.000 0.432 294 Q N 0.661 120.465 119.800 0.007 0.000 2.084 294 Q HA -0.192 4.150 4.340 0.003 0.000 0.202 294 Q C 2.099 178.090 176.000 -0.015 0.000 0.978 294 Q CA 1.677 57.478 55.803 -0.003 0.000 0.844 294 Q CB 0.003 28.758 28.738 0.029 0.000 0.898 294 Q HN 0.311 nan 8.270 nan 0.000 0.426 295 K N -0.870 119.528 120.400 -0.004 0.000 2.148 295 K HA -0.041 4.281 4.320 0.003 0.000 0.204 295 K C 2.034 178.612 176.600 -0.037 0.000 1.050 295 K CA 1.592 57.868 56.287 -0.019 0.000 0.942 295 K CB -0.060 32.427 32.500 -0.022 0.000 0.724 295 K HN 0.250 nan 8.250 nan 0.000 0.446 296 T N 1.683 116.212 114.554 -0.043 0.000 2.894 296 T HA 0.074 4.426 4.350 0.003 0.000 0.258 296 T C 1.281 175.928 174.700 -0.088 0.000 1.043 296 T CA 0.432 62.500 62.100 -0.054 0.000 1.141 296 T CB 0.060 68.905 68.868 -0.038 0.000 0.873 296 T HN -0.011 nan 8.240 nan 0.000 0.449 297 L N 0.000 121.132 121.223 -0.151 0.000 2.949 297 L HA 0.000 4.342 4.340 0.003 0.000 0.249 297 L CA 0.000 54.652 54.840 -0.313 0.000 0.813 297 L CB 0.000 41.704 42.059 -0.591 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502