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 2e8v_1_A DATA FIRST_RESID 5 DATA SEQUENCE KMEAKIDELI NNDPVWSSQN ESLISKPYNH ILLKPGKNFR LNLIVQINRV DATA SEQUENCE MNLPKDQLAI VSQIVELLHN SSLLIDDIED NAPLRRGQTT SHLIFGVPST DATA SEQUENCE INTANYMYFR AMQLVSQLTT KEPLYHNLIT IFNEELINLH RGQGLDIYWR DATA SEQUENCE DFLPEIIPTQ EMYLNMVMNK TGGLFRLTLR LMEALSPXXX XXXSLVPFIN DATA SEQUENCE LLGIIYQIRD DYLNLKDXXX XXEKGFAEDI TEGKLSFPIV HALNFTKTKG DATA SEQUENCE QTEQHNEILR ILLLRTSDKD IKLKLIQILE FDTNSLAYTK NFINQLVNMI DATA SEQUENCE KND 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.601 176.600 0.001 0.000 0.988 5 K CA 0.000 56.287 56.287 0.001 0.000 0.838 5 K CB 0.000 32.500 32.500 0.000 0.000 1.064 6 M N 1.647 121.247 119.600 0.001 0.000 2.200 6 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 6 M C 1.549 177.849 176.300 0.001 0.000 1.066 6 M CA 1.870 57.170 55.300 0.001 0.000 1.127 6 M CB 0.003 32.603 32.600 0.001 0.000 1.379 6 M HN 0.302 nan 8.290 nan 0.000 0.420 7 E N 0.308 120.509 120.200 0.001 0.000 2.038 7 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 7 E C 1.864 178.464 176.600 0.001 0.000 1.000 7 E CA 1.797 58.198 56.400 0.001 0.000 0.803 7 E CB -0.128 29.572 29.700 0.001 0.000 0.750 7 E HN 0.641 nan 8.360 nan 0.000 0.448 8 A N 1.507 124.328 122.820 0.001 0.000 1.972 8 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 8 A C 2.002 179.587 177.584 0.002 0.000 1.169 8 A CA 1.890 53.928 52.037 0.001 0.000 0.635 8 A CB -0.565 18.436 19.000 0.001 0.000 0.810 8 A HN 0.349 nan 8.150 nan 0.000 0.446 9 K N -0.695 119.706 120.400 0.002 0.000 2.103 9 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 9 K C 1.584 178.186 176.600 0.004 0.000 1.052 9 K CA 1.323 57.612 56.287 0.003 0.000 0.945 9 K CB -0.339 32.163 32.500 0.003 0.000 0.722 9 K HN 0.295 nan 8.250 nan 0.000 0.443 10 I N 2.876 123.448 120.570 0.003 0.000 2.252 10 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 10 I C 1.541 177.660 176.117 0.003 0.000 1.102 10 I CA 1.409 62.711 61.300 0.003 0.000 1.385 10 I CB -1.075 36.926 38.000 0.002 0.000 1.064 10 I HN 0.207 nan 8.210 nan 0.000 0.414 11 D N 0.662 121.063 120.400 0.002 0.000 2.104 11 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 11 D C 2.137 178.439 176.300 0.003 0.000 0.994 11 D CA 1.305 55.306 54.000 0.002 0.000 0.830 11 D CB -0.166 40.635 40.800 0.001 0.000 0.959 11 D HN 0.428 nan 8.370 nan 0.000 0.452 12 E N -0.227 119.975 120.200 0.004 0.000 2.077 12 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 12 E C 2.093 178.698 176.600 0.007 0.000 0.989 12 E CA 0.500 56.903 56.400 0.005 0.000 0.800 12 E CB -0.079 29.624 29.700 0.005 0.000 0.746 12 E HN 0.141 nan 8.360 nan 0.000 0.452 13 L N 1.582 122.810 121.223 0.007 0.000 1.988 13 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 13 L C 2.419 179.293 176.870 0.008 0.000 1.071 13 L CA 1.950 56.795 54.840 0.010 0.000 0.744 13 L CB -0.575 41.489 42.059 0.009 0.000 0.893 13 L HN 0.409 nan 8.230 nan 0.000 0.433 14 I N -2.812 117.760 120.570 0.004 0.000 2.614 14 I HA -0.114 4.056 4.170 -0.000 0.000 0.258 14 I C 1.307 177.425 176.117 0.001 0.000 1.189 14 I CA 1.321 62.622 61.300 0.002 0.000 1.462 14 I CB -0.650 37.350 38.000 -0.000 0.000 1.092 14 I HN 0.305 nan 8.210 nan 0.000 0.442 15 N N 1.691 120.392 118.700 0.002 0.000 2.336 15 N HA 0.137 4.877 4.740 -0.000 0.000 0.189 15 N C -0.316 175.196 175.510 0.003 0.000 1.113 15 N CA 0.170 53.220 53.050 0.001 0.000 0.858 15 N CB 0.069 38.556 38.487 0.001 0.000 0.970 15 N HN 0.523 nan 8.380 nan 0.000 0.471 16 N N 0.554 119.257 118.700 0.005 0.000 2.380 16 N HA 0.179 4.919 4.740 -0.000 0.000 0.290 16 N C -0.998 174.518 175.510 0.009 0.000 1.236 16 N CA -0.485 52.570 53.050 0.008 0.000 0.780 16 N CB 1.712 40.206 38.487 0.012 0.000 1.438 16 N HN -0.098 nan 8.380 nan 0.000 0.491 17 D N 1.183 121.590 120.400 0.011 0.000 2.382 17 D HA 0.192 4.831 4.640 -0.000 0.000 0.240 17 D C -2.002 174.312 176.300 0.022 0.000 1.146 17 D CA -0.444 53.563 54.000 0.011 0.000 0.897 17 D CB 0.000 40.807 40.800 0.012 0.000 1.197 17 D HN 0.178 nan 8.370 nan 0.000 0.432 18 P HA 0.007 nan 4.420 nan 0.000 0.264 18 P C -0.439 176.910 177.300 0.080 0.000 1.193 18 P CA -0.074 63.048 63.100 0.036 0.000 0.763 18 P CB 0.488 32.191 31.700 0.004 0.000 0.810 19 V N 4.325 124.304 119.914 0.109 0.000 2.686 19 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 19 V C -0.224 176.045 176.094 0.291 0.000 1.057 19 V CA -0.322 62.066 62.300 0.146 0.000 1.012 19 V CB 1.068 32.947 31.823 0.094 0.000 1.006 19 V HN 0.656 nan 8.190 nan 0.000 0.477 20 W N 4.214 125.513 121.300 -0.002 0.000 3.089 20 W HA 0.427 5.087 4.660 -0.000 0.000 0.333 20 W C -0.128 176.394 176.519 0.005 0.000 1.053 20 W CA -0.699 56.646 57.345 -0.001 0.000 1.257 20 W CB 2.041 31.506 29.460 0.009 0.000 1.281 20 W HN 0.720 nan 8.180 nan 0.000 0.427 21 S N 1.794 117.240 115.700 -0.423 0.000 2.617 21 S HA 0.199 4.669 4.470 -0.000 0.000 0.269 21 S C 1.168 175.473 174.600 -0.491 0.000 1.292 21 S CA 0.184 58.169 58.200 -0.358 0.000 1.010 21 S CB 1.828 64.854 63.200 -0.290 0.000 0.944 21 S HN 0.512 nan 8.310 nan 0.000 0.536 22 S N 1.355 116.907 115.700 -0.247 0.000 2.447 22 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 22 S C 1.556 176.024 174.600 -0.220 0.000 1.006 22 S CA 0.725 58.812 58.200 -0.187 0.000 0.957 22 S CB -0.625 62.530 63.200 -0.075 0.000 0.773 22 S HN 0.735 nan 8.310 nan 0.000 0.507 23 Q N 1.984 121.642 119.800 -0.237 0.000 2.079 23 Q HA 0.089 4.429 4.340 -0.000 0.000 0.200 23 Q C 1.961 177.795 176.000 -0.275 0.000 0.974 23 Q CA 1.429 57.113 55.803 -0.199 0.000 0.840 23 Q CB -0.409 28.231 28.738 -0.163 0.000 0.898 23 Q HN 0.504 nan 8.270 nan 0.000 0.430 24 N N 0.058 118.454 118.700 -0.508 0.000 2.270 24 N HA -0.146 4.594 4.740 -0.000 0.000 0.181 24 N C 1.558 176.744 175.510 -0.540 0.000 1.016 24 N CA 1.029 53.668 53.050 -0.686 0.000 0.870 24 N CB -0.097 37.608 38.487 -1.304 0.000 0.979 24 N HN 0.256 nan 8.380 nan 0.000 0.431 25 E N 0.819 120.695 120.200 -0.539 0.000 2.077 25 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 25 E C 1.661 178.309 176.600 0.079 0.000 0.989 25 E CA 1.314 57.751 56.400 0.063 0.000 0.800 25 E CB -0.212 29.580 29.700 0.153 0.000 0.746 25 E HN 0.106 nan 8.360 nan 0.000 0.452 26 S N -0.040 115.643 115.700 -0.028 0.000 2.383 26 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 26 S C 1.853 176.446 174.600 -0.011 0.000 1.026 26 S CA 0.978 59.177 58.200 -0.002 0.000 0.981 26 S CB -0.254 62.932 63.200 -0.024 0.000 0.818 26 S HN 0.267 nan 8.310 nan 0.000 0.472 27 L N 1.419 122.619 121.223 -0.038 0.000 2.017 27 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 27 L C 2.322 179.187 176.870 -0.008 0.000 1.073 27 L CA 1.343 56.167 54.840 -0.027 0.000 0.745 27 L CB -0.673 41.365 42.059 -0.036 0.000 0.894 27 L HN 0.424 nan 8.230 nan 0.000 0.432 28 I N -4.368 116.235 120.570 0.054 0.000 3.428 28 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 28 I C 1.869 178.033 176.117 0.077 0.000 1.287 28 I CA 0.579 61.917 61.300 0.063 0.000 1.396 28 I CB 0.073 38.126 38.000 0.088 0.000 1.062 28 I HN -0.002 nan 8.210 nan 0.000 0.471 29 S N 1.067 116.822 115.700 0.090 0.000 2.528 29 S HA 0.085 4.554 4.470 -0.000 0.000 0.219 29 S C 1.695 176.292 174.600 -0.004 0.000 0.985 29 S CA 0.155 58.424 58.200 0.116 0.000 0.914 29 S CB -0.071 63.218 63.200 0.148 0.000 0.776 29 S HN 0.459 nan 8.310 nan 0.000 0.526 30 K N 1.613 121.903 120.400 -0.184 0.000 2.052 30 K HA -0.166 4.153 4.320 -0.000 0.000 0.215 30 K C -0.952 175.235 176.600 -0.689 0.000 1.053 30 K CA 1.810 57.793 56.287 -0.506 0.000 0.934 30 K CB -1.294 30.667 32.500 -0.899 0.000 0.717 30 K HN 0.278 nan 8.250 nan 0.000 0.450 31 P HA -0.187 nan 4.420 nan 0.000 0.216 31 P C 1.067 178.411 177.300 0.074 0.000 1.150 31 P CA 1.167 64.147 63.100 -0.200 0.000 0.837 31 P CB -0.013 31.691 31.700 0.006 0.000 0.786 32 Y N 0.409 120.696 120.300 -0.021 0.000 2.243 32 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 32 Y C 1.964 177.889 175.900 0.040 0.000 1.124 32 Y CA 1.384 59.501 58.100 0.028 0.000 1.159 32 Y CB -0.772 37.702 38.460 0.024 0.000 1.008 32 Y HN -0.149 nan 8.280 nan 0.000 0.527 33 N N -0.468 118.283 118.700 0.085 0.000 2.205 33 N HA -0.237 4.503 4.740 -0.000 0.000 0.186 33 N C 1.708 177.224 175.510 0.011 0.000 1.015 33 N CA 1.733 54.800 53.050 0.028 0.000 0.862 33 N CB -0.731 37.797 38.487 0.068 0.000 0.986 33 N HN 0.563 nan 8.380 nan 0.000 0.429 34 H N 0.758 119.820 119.070 -0.014 0.000 2.353 34 H HA 0.104 4.660 4.556 -0.000 0.000 0.300 34 H C 2.057 177.380 175.328 -0.009 0.000 1.090 34 H CA 1.236 57.325 56.048 0.067 0.000 1.327 34 H CB -0.289 29.639 29.762 0.275 0.000 1.383 34 H HN 0.169 nan 8.280 nan 0.000 0.508 35 I N -0.173 120.332 120.570 -0.108 0.000 2.546 35 I HA -0.164 4.005 4.170 -0.000 0.000 0.255 35 I C 1.589 177.541 176.117 -0.275 0.000 1.163 35 I CA 0.637 61.804 61.300 -0.222 0.000 1.457 35 I CB 0.009 37.921 38.000 -0.146 0.000 1.092 35 I HN 0.332 nan 8.210 nan 0.000 0.434 36 L N 0.197 121.225 121.223 -0.325 0.000 2.191 36 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 36 L C 2.418 179.204 176.870 -0.140 0.000 1.103 36 L CA 0.855 55.549 54.840 -0.244 0.000 0.769 36 L CB -0.420 41.509 42.059 -0.218 0.000 0.908 36 L HN 0.324 nan 8.230 nan 0.000 0.438 37 L N -0.393 120.741 121.223 -0.149 0.000 2.021 37 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 37 L C 0.872 177.687 176.870 -0.090 0.000 1.074 37 L CA 1.367 56.142 54.840 -0.108 0.000 0.760 37 L CB -0.384 41.592 42.059 -0.138 0.000 0.889 37 L HN 0.180 nan 8.230 nan 0.000 0.433 38 K N 1.029 121.359 120.400 -0.117 0.000 2.281 38 K HA 0.337 4.656 4.320 -0.000 0.000 0.272 38 K C -2.236 174.335 176.600 -0.049 0.000 1.048 38 K CA -2.067 54.177 56.287 -0.071 0.000 0.898 38 K CB 1.041 33.494 32.500 -0.078 0.000 1.128 38 K HN -0.009 nan 8.250 nan 0.000 0.460 39 P HA 0.137 nan 4.420 nan 0.000 0.276 39 P C 0.208 177.529 177.300 0.035 0.000 1.252 39 P CA -0.238 62.867 63.100 0.009 0.000 0.802 39 P CB 1.154 32.866 31.700 0.021 0.000 1.035 40 G N 1.221 110.065 108.800 0.074 0.000 2.714 40 G HA2 0.144 4.104 3.960 -0.000 0.000 0.197 40 G HA3 0.144 4.104 3.960 -0.000 0.000 0.197 40 G C 0.624 175.589 174.900 0.108 0.000 1.449 40 G CA -0.244 44.919 45.100 0.104 0.000 1.065 40 G HN 0.318 nan 8.290 nan 0.000 0.575 41 K N 0.246 120.732 120.400 0.143 0.000 2.432 41 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 41 K C 0.592 177.290 176.600 0.164 0.000 1.038 41 K CA 0.278 56.656 56.287 0.152 0.000 0.986 41 K CB 0.024 32.639 32.500 0.192 0.000 0.782 41 K HN 0.390 nan 8.250 nan 0.000 0.485 42 N N -0.493 118.297 118.700 0.150 0.000 2.735 42 N HA -0.247 4.493 4.740 -0.000 0.000 0.248 42 N C 0.341 175.930 175.510 0.132 0.000 1.083 42 N CA 0.680 53.797 53.050 0.110 0.000 0.703 42 N CB -1.529 37.004 38.487 0.076 0.000 1.005 42 N HN 0.212 nan 8.380 nan 0.000 0.550 43 F N 1.076 121.036 119.950 0.016 0.000 2.134 43 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 43 F C 2.282 178.063 175.800 -0.031 0.000 1.097 43 F CA 1.615 59.627 58.000 0.019 0.000 1.264 43 F CB 0.033 39.065 39.000 0.054 0.000 1.001 43 F HN 0.062 nan 8.300 nan 0.000 0.479 44 R N -0.331 120.126 120.500 -0.071 0.000 2.075 44 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 44 R C 2.142 178.342 176.300 -0.166 0.000 1.126 44 R CA 1.208 57.180 56.100 -0.213 0.000 0.963 44 R CB -0.716 29.391 30.300 -0.321 0.000 0.858 44 R HN 0.279 nan 8.270 nan 0.000 0.435 45 L N 1.871 123.036 121.223 -0.097 0.000 2.017 45 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 45 L C 1.900 178.729 176.870 -0.069 0.000 1.073 45 L CA 1.776 56.581 54.840 -0.058 0.000 0.745 45 L CB -1.288 40.763 42.059 -0.014 0.000 0.894 45 L HN 0.307 nan 8.230 nan 0.000 0.432 46 N N -0.226 118.426 118.700 -0.080 0.000 2.188 46 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 46 N C 2.003 177.434 175.510 -0.132 0.000 1.018 46 N CA 1.067 54.069 53.050 -0.081 0.000 0.858 46 N CB 0.095 38.548 38.487 -0.056 0.000 0.989 46 N HN 0.262 nan 8.380 nan 0.000 0.426 47 L N 1.632 122.716 121.223 -0.231 0.000 2.079 47 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 47 L C 2.163 178.966 176.870 -0.111 0.000 1.081 47 L CA 1.226 55.929 54.840 -0.228 0.000 0.752 47 L CB -0.516 41.352 42.059 -0.319 0.000 0.896 47 L HN 0.190 nan 8.230 nan 0.000 0.433 48 I N -2.067 118.448 120.570 -0.092 0.000 2.202 48 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 48 I C 2.326 178.417 176.117 -0.043 0.000 1.091 48 I CA 1.076 62.344 61.300 -0.054 0.000 1.368 48 I CB -0.340 37.632 38.000 -0.046 0.000 1.058 48 I HN 0.034 nan 8.210 nan 0.000 0.410 49 V N 0.448 120.335 119.914 -0.044 0.000 2.255 49 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 49 V C 2.562 178.634 176.094 -0.035 0.000 1.051 49 V CA 1.693 63.974 62.300 -0.032 0.000 1.018 49 V CB -0.688 31.119 31.823 -0.027 0.000 0.641 49 V HN 0.441 nan 8.190 nan 0.000 0.445 50 Q N -0.332 119.440 119.800 -0.046 0.000 2.030 50 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 50 Q C 2.188 178.160 176.000 -0.047 0.000 0.986 50 Q CA 1.902 57.677 55.803 -0.046 0.000 0.843 50 Q CB -0.637 28.067 28.738 -0.056 0.000 0.904 50 Q HN 0.589 nan 8.270 nan 0.000 0.420 51 I N 1.155 121.697 120.570 -0.046 0.000 2.530 51 I HA -0.256 3.914 4.170 -0.000 0.000 0.257 51 I C 1.740 177.837 176.117 -0.033 0.000 1.179 51 I CA 0.846 62.121 61.300 -0.041 0.000 1.440 51 I CB -0.335 37.651 38.000 -0.023 0.000 1.087 51 I HN 0.198 nan 8.210 nan 0.000 0.440 52 N N 1.228 119.911 118.700 -0.028 0.000 2.512 52 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 52 N C 1.751 177.247 175.510 -0.023 0.000 1.073 52 N CA 0.737 53.774 53.050 -0.021 0.000 0.911 52 N CB 0.028 38.505 38.487 -0.017 0.000 0.964 52 N HN 0.229 nan 8.380 nan 0.000 0.447 53 R N -0.755 119.728 120.500 -0.028 0.000 2.091 53 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 53 R C 1.777 178.060 176.300 -0.028 0.000 1.136 53 R CA 1.500 57.583 56.100 -0.028 0.000 0.959 53 R CB -0.303 29.977 30.300 -0.034 0.000 0.856 53 R HN 0.106 nan 8.270 nan 0.000 0.437 54 V N 0.316 120.210 119.914 -0.034 0.000 2.446 54 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 54 V C 2.150 178.230 176.094 -0.023 0.000 1.039 54 V CA 1.221 63.502 62.300 -0.032 0.000 1.045 54 V CB -0.233 31.564 31.823 -0.043 0.000 0.681 54 V HN 0.238 nan 8.190 nan 0.000 0.459 55 M N -0.332 119.256 119.600 -0.020 0.000 2.319 55 M HA 0.077 4.556 4.480 -0.000 0.000 0.265 55 M C 0.664 176.959 176.300 -0.009 0.000 1.068 55 M CA 0.508 55.800 55.300 -0.012 0.000 1.118 55 M CB -1.222 31.373 32.600 -0.009 0.000 1.395 55 M HN 0.441 nan 8.290 nan 0.000 0.435 56 N N 2.093 120.787 118.700 -0.011 0.000 2.705 56 N HA -0.170 4.570 4.740 -0.000 0.000 0.255 56 N C -0.764 174.743 175.510 -0.004 0.000 1.008 56 N CA 0.502 53.547 53.050 -0.008 0.000 0.742 56 N CB -1.595 36.888 38.487 -0.008 0.000 0.906 56 N HN 0.422 nan 8.380 nan 0.000 0.541 57 L N 0.801 122.022 121.223 -0.003 0.000 2.395 57 L HA 0.355 4.695 4.340 -0.000 0.000 0.269 57 L C -1.352 175.518 176.870 -0.000 0.000 1.133 57 L CA -1.486 53.354 54.840 -0.000 0.000 0.812 57 L CB 0.245 42.304 42.059 0.001 0.000 1.125 57 L HN -0.068 nan 8.230 nan 0.000 0.452 58 P HA 0.033 nan 4.420 nan 0.000 0.268 58 P C 0.142 177.443 177.300 0.002 0.000 1.205 58 P CA -0.236 62.866 63.100 0.002 0.000 0.771 58 P CB 0.920 32.622 31.700 0.003 0.000 0.858 59 K N 1.941 122.342 120.400 0.002 0.000 2.097 59 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 59 K C 1.107 177.709 176.600 0.004 0.000 1.052 59 K CA 2.678 58.966 56.287 0.002 0.000 0.932 59 K CB -0.277 32.224 32.500 0.002 0.000 0.716 59 K HN 0.517 nan 8.250 nan 0.000 0.455 60 D N -0.500 119.902 120.400 0.004 0.000 2.117 60 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 60 D C 1.947 178.251 176.300 0.006 0.000 0.982 60 D CA 0.976 54.979 54.000 0.005 0.000 0.828 60 D CB -0.054 40.749 40.800 0.005 0.000 0.967 60 D HN 0.265 nan 8.370 nan 0.000 0.464 61 Q N -0.304 119.500 119.800 0.006 0.000 2.079 61 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 61 Q C 2.110 178.113 176.000 0.006 0.000 0.974 61 Q CA 0.505 56.312 55.803 0.007 0.000 0.840 61 Q CB -0.123 28.619 28.738 0.008 0.000 0.898 61 Q HN 0.234 nan 8.270 nan 0.000 0.430 62 L N 0.491 121.716 121.223 0.004 0.000 2.079 62 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 62 L C 2.134 179.006 176.870 0.003 0.000 1.081 62 L CA 1.993 56.834 54.840 0.002 0.000 0.752 62 L CB -0.535 41.524 42.059 -0.001 0.000 0.896 62 L HN 0.147 nan 8.230 nan 0.000 0.433 63 A N -0.610 122.213 122.820 0.005 0.000 1.933 63 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 63 A C 2.132 179.722 177.584 0.010 0.000 1.175 63 A CA 1.747 53.789 52.037 0.008 0.000 0.628 63 A CB -0.676 18.329 19.000 0.009 0.000 0.814 63 A HN 0.417 nan 8.150 nan 0.000 0.444 64 I N -0.256 120.319 120.570 0.008 0.000 2.202 64 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 64 I C 2.505 178.627 176.117 0.008 0.000 1.091 64 I CA 1.060 62.364 61.300 0.006 0.000 1.368 64 I CB -1.301 36.701 38.000 0.004 0.000 1.058 64 I HN 0.131 nan 8.210 nan 0.000 0.410 65 V N 0.682 120.600 119.914 0.008 0.000 2.407 65 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 65 V C 2.607 178.706 176.094 0.009 0.000 1.055 65 V CA 1.863 64.168 62.300 0.009 0.000 1.049 65 V CB -0.628 31.199 31.823 0.006 0.000 0.662 65 V HN 0.372 nan 8.190 nan 0.000 0.455 66 S N -0.723 114.982 115.700 0.007 0.000 2.368 66 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 66 S C 1.968 176.583 174.600 0.024 0.000 1.030 66 S CA 1.479 59.684 58.200 0.008 0.000 0.999 66 S CB -0.289 62.916 63.200 0.008 0.000 0.844 66 S HN 0.664 nan 8.310 nan 0.000 0.459 67 Q N 0.381 120.197 119.800 0.027 0.000 2.124 67 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 67 Q C 2.109 178.134 176.000 0.043 0.000 0.977 67 Q CA 1.120 56.946 55.803 0.037 0.000 0.850 67 Q CB -0.315 28.438 28.738 0.024 0.000 0.901 67 Q HN 0.528 nan 8.270 nan 0.000 0.429 68 I N -0.261 120.329 120.570 0.035 0.000 2.202 68 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 68 I C 2.158 178.314 176.117 0.065 0.000 1.091 68 I CA 0.857 62.188 61.300 0.052 0.000 1.368 68 I CB -0.204 37.830 38.000 0.056 0.000 1.058 68 I HN 0.042 nan 8.210 nan 0.000 0.410 69 V N 0.740 120.677 119.914 0.039 0.000 2.427 69 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 69 V C 2.474 178.607 176.094 0.066 0.000 1.051 69 V CA 2.069 64.379 62.300 0.017 0.000 1.048 69 V CB -0.595 31.205 31.823 -0.037 0.000 0.666 69 V HN 0.494 nan 8.190 nan 0.000 0.456 70 E N 0.008 120.259 120.200 0.085 0.000 2.072 70 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 70 E C 2.268 178.994 176.600 0.210 0.000 0.985 70 E CA 1.237 57.725 56.400 0.146 0.000 0.801 70 E CB -0.114 29.662 29.700 0.126 0.000 0.750 70 E HN 0.554 nan 8.360 nan 0.000 0.452 71 L N 0.559 121.886 121.223 0.174 0.000 2.017 71 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 71 L C 2.606 179.590 176.870 0.190 0.000 1.073 71 L CA 1.036 55.975 54.840 0.164 0.000 0.745 71 L CB -0.326 41.747 42.059 0.023 0.000 0.894 71 L HN 0.286 nan 8.230 nan 0.000 0.432 72 L N -1.387 119.924 121.223 0.147 0.000 2.056 72 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 72 L C 2.670 179.626 176.870 0.143 0.000 1.078 72 L CA 1.080 55.993 54.840 0.122 0.000 0.749 72 L CB -0.754 41.308 42.059 0.006 0.000 0.901 72 L HN 0.334 nan 8.230 nan 0.000 0.433 73 H N 0.684 119.775 119.070 0.034 0.000 2.293 73 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 73 H C 2.151 177.525 175.328 0.076 0.000 1.082 73 H CA 1.877 57.933 56.048 0.013 0.000 1.308 73 H CB -0.023 29.728 29.762 -0.018 0.000 1.375 73 H HN 0.167 nan 8.280 nan 0.000 0.495 74 N N -0.112 118.601 118.700 0.021 0.000 2.166 74 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 74 N C 2.148 177.706 175.510 0.080 0.000 1.019 74 N CA 1.510 54.531 53.050 -0.048 0.000 0.856 74 N CB -0.420 38.076 38.487 0.015 0.000 0.993 74 N HN 0.582 nan 8.380 nan 0.000 0.426 75 S N 0.305 116.149 115.700 0.241 0.000 2.406 75 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 75 S C 2.160 176.872 174.600 0.187 0.000 1.020 75 S CA 1.290 59.625 58.200 0.226 0.000 0.965 75 S CB -0.507 62.810 63.200 0.196 0.000 0.798 75 S HN 0.399 nan 8.310 nan 0.000 0.488 76 S N 2.517 118.340 115.700 0.206 0.000 2.399 76 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 76 S C 1.903 176.526 174.600 0.039 0.000 1.022 76 S CA 1.028 59.312 58.200 0.140 0.000 0.983 76 S CB -0.912 62.318 63.200 0.050 0.000 0.803 76 S HN 0.566 nan 8.310 nan 0.000 0.480 77 L N 0.502 121.704 121.223 -0.035 0.000 2.109 77 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 77 L C 2.647 179.530 176.870 0.022 0.000 1.086 77 L CA 0.851 55.665 54.840 -0.043 0.000 0.760 77 L CB -0.683 41.297 42.059 -0.132 0.000 0.910 77 L HN 0.305 nan 8.230 nan 0.000 0.437 78 L N -0.373 120.879 121.223 0.048 0.000 2.012 78 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 78 L C 2.589 179.499 176.870 0.066 0.000 1.073 78 L CA 1.214 56.108 54.840 0.090 0.000 0.748 78 L CB -0.439 41.685 42.059 0.108 0.000 0.891 78 L HN 0.233 nan 8.230 nan 0.000 0.431 79 I N -0.126 120.473 120.570 0.049 0.000 2.202 79 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 79 I C 2.240 178.362 176.117 0.009 0.000 1.091 79 I CA 1.695 63.014 61.300 0.032 0.000 1.368 79 I CB -1.002 37.047 38.000 0.083 0.000 1.058 79 I HN 0.333 nan 8.210 nan 0.000 0.410 80 D N 1.064 121.475 120.400 0.018 0.000 2.144 80 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 80 D C 1.655 177.954 176.300 -0.002 0.000 0.984 80 D CA 1.359 55.362 54.000 0.005 0.000 0.834 80 D CB 0.107 40.914 40.800 0.012 0.000 0.955 80 D HN 0.190 nan 8.370 nan 0.000 0.465 81 D N -0.415 119.996 120.400 0.018 0.000 2.178 81 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 81 D C 2.178 178.406 176.300 -0.120 0.000 0.974 81 D CA 0.447 54.475 54.000 0.047 0.000 0.841 81 D CB -0.077 40.824 40.800 0.167 0.000 0.953 81 D HN 0.395 nan 8.370 nan 0.000 0.478 82 I N 0.999 121.413 120.570 -0.261 0.000 2.202 82 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 82 I C 2.128 178.101 176.117 -0.239 0.000 1.091 82 I CA 1.022 62.015 61.300 -0.512 0.000 1.368 82 I CB -0.153 37.672 38.000 -0.293 0.000 1.058 82 I HN -0.078 nan 8.210 nan 0.000 0.410 83 E N 0.516 120.647 120.200 -0.116 0.000 2.267 83 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 83 E C 0.833 177.405 176.600 -0.047 0.000 0.998 83 E CA 1.080 57.445 56.400 -0.059 0.000 0.830 83 E CB 0.008 29.694 29.700 -0.023 0.000 0.751 83 E HN 0.463 nan 8.360 nan 0.000 0.491 84 D N -0.462 119.912 120.400 -0.043 0.000 2.398 84 D HA 0.009 4.649 4.640 -0.000 0.000 0.210 84 D C -0.103 176.193 176.300 -0.007 0.000 1.094 84 D CA 0.003 53.993 54.000 -0.016 0.000 0.839 84 D CB -0.079 40.726 40.800 0.008 0.000 0.963 84 D HN 0.112 nan 8.370 nan 0.000 0.506 85 N N 0.224 118.908 118.700 -0.027 0.000 2.727 85 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 85 N C -0.499 175.080 175.510 0.115 0.000 1.048 85 N CA 0.044 53.118 53.050 0.040 0.000 0.714 85 N CB -0.499 38.003 38.487 0.025 0.000 0.959 85 N HN 0.158 nan 8.380 nan 0.000 0.544 86 A N 0.846 123.753 122.820 0.145 0.000 2.409 86 A HA 0.341 4.661 4.320 -0.000 0.000 0.262 86 A C -0.822 176.850 177.584 0.147 0.000 1.113 86 A CA -0.963 51.154 52.037 0.132 0.000 0.790 86 A CB 0.564 19.630 19.000 0.109 0.000 1.046 86 A HN 0.332 nan 8.150 nan 0.000 0.496 87 P HA 0.093 nan 4.420 nan 0.000 0.230 87 P C -0.087 177.214 177.300 0.003 0.000 1.168 87 P CA 0.771 63.877 63.100 0.011 0.000 0.793 87 P CB 0.252 31.957 31.700 0.009 0.000 0.851 88 L N -0.814 120.428 121.223 0.031 0.000 2.409 88 L HA 0.632 4.972 4.340 -0.000 0.000 0.262 88 L C -0.240 176.658 176.870 0.047 0.000 0.992 88 L CA -1.089 53.771 54.840 0.034 0.000 0.817 88 L CB 2.645 44.721 42.059 0.028 0.000 1.350 88 L HN -0.296 nan 8.230 nan 0.000 0.411 89 R N 1.813 122.340 120.500 0.045 0.000 2.510 89 R HA 0.458 4.798 4.340 -0.000 0.000 0.287 89 R C -0.818 175.492 176.300 0.016 0.000 1.084 89 R CA -0.733 55.390 56.100 0.038 0.000 0.934 89 R CB 0.884 31.213 30.300 0.049 0.000 1.201 89 R HN 0.533 nan 8.270 nan 0.000 0.431 90 R N 3.460 123.970 120.500 0.016 0.000 3.416 90 R HA -0.209 4.131 4.340 -0.000 0.000 0.263 90 R C 0.602 176.904 176.300 0.003 0.000 1.053 90 R CA 1.014 57.120 56.100 0.008 0.000 0.705 90 R CB -1.870 28.425 30.300 -0.008 0.000 1.124 90 R HN 1.240 nan 8.270 nan 0.000 0.444 91 G N -0.514 108.294 108.800 0.013 0.000 2.168 91 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.263 91 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.263 91 G C 0.025 174.933 174.900 0.014 0.000 0.977 91 G CA 1.011 46.119 45.100 0.013 0.000 0.659 91 G HN 0.711 nan 8.290 nan 0.000 0.533 92 Q N -0.595 119.215 119.800 0.017 0.000 2.458 92 Q HA 0.707 5.046 4.340 -0.000 0.000 0.282 92 Q C -0.296 175.749 176.000 0.076 0.000 1.106 92 Q CA -0.522 55.306 55.803 0.041 0.000 0.814 92 Q CB 1.037 29.788 28.738 0.022 0.000 1.425 92 Q HN 0.101 nan 8.270 nan 0.000 0.437 93 T N 2.570 117.178 114.554 0.089 0.000 2.946 93 T HA 0.091 4.441 4.350 -0.000 0.000 0.311 93 T C 0.074 174.834 174.700 0.099 0.000 1.063 93 T CA 0.517 62.638 62.100 0.035 0.000 1.139 93 T CB 0.197 69.038 68.868 -0.045 0.000 0.994 93 T HN 0.677 nan 8.240 nan 0.000 0.547 94 T N 1.327 115.869 114.554 -0.020 0.000 2.918 94 T HA 0.144 4.494 4.350 -0.000 0.000 0.302 94 T C 1.605 176.263 174.700 -0.070 0.000 1.045 94 T CA -0.837 61.269 62.100 0.010 0.000 1.114 94 T CB 0.774 69.628 68.868 -0.024 0.000 0.965 94 T HN 0.406 nan 8.240 nan 0.000 0.540 95 S N 1.374 117.158 115.700 0.140 0.000 2.374 95 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 95 S C 1.982 176.635 174.600 0.089 0.000 1.037 95 S CA 1.542 59.837 58.200 0.158 0.000 1.024 95 S CB -0.722 62.708 63.200 0.382 0.000 0.861 95 S HN 0.992 nan 8.310 nan 0.000 0.456 96 H N 0.747 119.871 119.070 0.090 0.000 2.489 96 H HA 0.096 4.652 4.556 -0.000 0.000 0.293 96 H C 1.751 177.074 175.328 -0.008 0.000 1.066 96 H CA 0.914 56.999 56.048 0.062 0.000 1.305 96 H CB -0.568 29.226 29.762 0.054 0.000 1.386 96 H HN 0.373 nan 8.280 nan 0.000 0.551 97 L N 0.161 121.083 121.223 -0.501 0.000 2.341 97 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 97 L C 2.348 179.035 176.870 -0.305 0.000 1.115 97 L CA 0.366 54.998 54.840 -0.347 0.000 0.820 97 L CB -0.003 41.833 42.059 -0.372 0.000 0.944 97 L HN 0.189 nan 8.230 nan 0.000 0.452 98 I N -1.550 118.758 120.570 -0.436 0.000 2.512 98 I HA -0.115 4.055 4.170 -0.000 0.000 0.247 98 I C 1.644 177.324 176.117 -0.727 0.000 1.094 98 I CA 1.125 62.008 61.300 -0.695 0.000 1.427 98 I CB -0.024 37.250 38.000 -1.209 0.000 1.149 98 I HN 0.046 nan 8.210 nan 0.000 0.438 99 F N 1.011 120.912 119.950 -0.082 0.000 2.746 99 F HA 0.435 4.962 4.527 0.000 0.000 0.297 99 F C 1.121 176.922 175.800 0.002 0.000 1.113 99 F CA 0.236 58.218 58.000 -0.030 0.000 1.367 99 F CB 0.089 39.082 39.000 -0.011 0.000 1.111 99 F HN 0.103 nan 8.300 nan 0.000 0.590 100 G N 0.133 109.004 108.800 0.119 0.000 2.674 100 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 100 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 100 G C 0.222 175.219 174.900 0.162 0.000 1.195 100 G CA -0.641 44.527 45.100 0.114 0.000 0.776 100 G HN -0.141 nan 8.290 nan 0.000 0.654 101 V N 2.249 122.250 119.914 0.145 0.000 2.332 101 V HA -0.115 4.004 4.120 -0.000 0.000 0.248 101 V C 0.589 176.735 176.094 0.086 0.000 1.055 101 V CA 2.893 65.265 62.300 0.121 0.000 1.038 101 V CB -1.048 30.815 31.823 0.066 0.000 0.651 101 V HN 0.647 nan 8.190 nan 0.000 0.450 102 P HA -0.105 nan 4.420 nan 0.000 0.214 102 P C 2.037 179.375 177.300 0.062 0.000 1.163 102 P CA 1.822 64.956 63.100 0.056 0.000 0.883 102 P CB -0.101 31.628 31.700 0.048 0.000 0.788 103 S N -1.232 114.518 115.700 0.083 0.000 2.382 103 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 103 S C 1.894 176.544 174.600 0.083 0.000 1.027 103 S CA 1.753 60.000 58.200 0.078 0.000 0.991 103 S CB -1.348 61.913 63.200 0.102 0.000 0.823 103 S HN 0.277 nan 8.310 nan 0.000 0.469 104 T N 2.481 117.108 114.554 0.122 0.000 2.777 104 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 104 T C 1.735 176.478 174.700 0.071 0.000 1.040 104 T CA 0.887 63.063 62.100 0.127 0.000 1.141 104 T CB -0.333 68.653 68.868 0.197 0.000 0.868 104 T HN 0.304 nan 8.240 nan 0.000 0.444 105 I N 1.543 122.144 120.570 0.052 0.000 2.179 105 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 105 I C 2.561 178.679 176.117 0.001 0.000 1.088 105 I CA 1.319 62.629 61.300 0.017 0.000 1.357 105 I CB -0.368 37.645 38.000 0.022 0.000 1.051 105 I HN 0.236 nan 8.210 nan 0.000 0.409 106 N N 0.164 118.875 118.700 0.018 0.000 2.120 106 N HA -0.161 4.578 4.740 -0.000 0.000 0.188 106 N C 1.717 177.246 175.510 0.032 0.000 1.024 106 N CA 1.882 54.940 53.050 0.013 0.000 0.852 106 N CB -0.001 38.484 38.487 -0.002 0.000 1.003 106 N HN 0.162 nan 8.380 nan 0.000 0.424 107 T N -0.322 114.261 114.554 0.047 0.000 2.737 107 T HA -0.048 4.301 4.350 -0.000 0.000 0.265 107 T C 1.848 176.586 174.700 0.064 0.000 1.038 107 T CA 1.285 63.451 62.100 0.110 0.000 1.144 107 T CB -0.615 68.316 68.868 0.105 0.000 0.866 107 T HN 0.422 nan 8.240 nan 0.000 0.434 108 A N 2.017 124.823 122.820 -0.023 0.000 1.908 108 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 108 A C 2.139 179.410 177.584 -0.521 0.000 1.181 108 A CA 1.936 53.860 52.037 -0.187 0.000 0.627 108 A CB -0.905 17.995 19.000 -0.166 0.000 0.818 108 A HN 0.630 nan 8.150 nan 0.000 0.445 109 N N -1.958 116.508 118.700 -0.391 0.000 2.166 109 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 109 N C 1.769 177.280 175.510 0.001 0.000 1.019 109 N CA 1.396 54.223 53.050 -0.372 0.000 0.856 109 N CB -0.295 38.176 38.487 -0.027 0.000 0.993 109 N HN 0.610 nan 8.380 nan 0.000 0.426 110 Y N 1.869 122.144 120.300 -0.041 0.000 2.165 110 Y HA -0.154 4.395 4.550 -0.000 0.000 0.286 110 Y C 2.128 178.028 175.900 0.001 0.000 1.155 110 Y CA 1.402 59.528 58.100 0.043 0.000 1.164 110 Y CB -0.234 38.208 38.460 -0.030 0.000 0.978 110 Y HN 0.022 nan 8.280 nan 0.000 0.513 111 M N -0.996 118.496 119.600 -0.179 0.000 2.229 111 M HA -0.223 4.257 4.480 -0.000 0.000 0.264 111 M C 2.105 178.344 176.300 -0.102 0.000 1.063 111 M CA 1.239 56.349 55.300 -0.317 0.000 1.114 111 M CB -1.670 30.691 32.600 -0.398 0.000 1.387 111 M HN 0.453 nan 8.290 nan 0.000 0.420 112 Y N -0.932 119.264 120.300 -0.174 0.000 2.165 112 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 112 Y C 2.230 177.926 175.900 -0.339 0.000 1.155 112 Y CA 0.771 58.714 58.100 -0.261 0.000 1.164 112 Y CB -0.510 37.678 38.460 -0.453 0.000 0.978 112 Y HN 0.064 nan 8.280 nan 0.000 0.513 113 F N -0.463 119.589 119.950 0.171 0.000 2.456 113 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 113 F C 2.156 177.916 175.800 -0.067 0.000 1.104 113 F CA 0.459 58.498 58.000 0.065 0.000 1.435 113 F CB -0.113 38.923 39.000 0.060 0.000 1.078 113 F HN -0.108 nan 8.300 nan 0.000 0.546 114 R N 0.384 120.843 120.500 -0.068 0.000 2.115 114 R HA 0.009 4.348 4.340 -0.000 0.000 0.226 114 R C 2.334 178.566 176.300 -0.112 0.000 1.100 114 R CA 1.079 57.080 56.100 -0.165 0.000 0.980 114 R CB -1.200 28.891 30.300 -0.348 0.000 0.875 114 R HN 0.291 nan 8.270 nan 0.000 0.445 115 A N 1.289 124.066 122.820 -0.070 0.000 1.930 115 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 115 A C 2.235 179.724 177.584 -0.159 0.000 1.175 115 A CA 1.345 53.368 52.037 -0.024 0.000 0.627 115 A CB -0.425 18.651 19.000 0.128 0.000 0.815 115 A HN 0.272 nan 8.150 nan 0.000 0.443 116 M N -0.912 118.541 119.600 -0.246 0.000 2.117 116 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 116 M C 2.351 178.444 176.300 -0.346 0.000 1.065 116 M CA 2.239 57.154 55.300 -0.642 0.000 1.114 116 M CB -0.220 32.166 32.600 -0.358 0.000 1.361 116 M HN 0.593 nan 8.290 nan 0.000 0.408 117 Q N 0.329 120.040 119.800 -0.149 0.000 2.135 117 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 117 Q C 1.918 177.867 176.000 -0.086 0.000 0.981 117 Q CA 1.659 57.410 55.803 -0.085 0.000 0.856 117 Q CB -0.195 28.512 28.738 -0.050 0.000 0.902 117 Q HN 0.622 nan 8.270 nan 0.000 0.425 118 L N -0.452 120.710 121.223 -0.101 0.000 2.131 118 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 118 L C 2.250 179.079 176.870 -0.069 0.000 1.092 118 L CA 0.517 55.317 54.840 -0.067 0.000 0.759 118 L CB -0.387 41.640 42.059 -0.054 0.000 0.903 118 L HN 0.124 nan 8.230 nan 0.000 0.435 119 V N 0.134 119.962 119.914 -0.142 0.000 2.660 119 V HA -0.300 3.819 4.120 -0.000 0.000 0.257 119 V C 2.567 178.649 176.094 -0.019 0.000 1.088 119 V CA 2.050 64.266 62.300 -0.139 0.000 1.106 119 V CB -0.736 30.892 31.823 -0.325 0.000 0.686 119 V HN 0.656 nan 8.190 nan 0.000 0.481 120 S N -0.446 115.285 115.700 0.050 0.000 2.436 120 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 120 S C 1.635 176.288 174.600 0.089 0.000 1.014 120 S CA 0.538 58.852 58.200 0.189 0.000 0.950 120 S CB -0.316 62.970 63.200 0.143 0.000 0.784 120 S HN 0.680 nan 8.310 nan 0.000 0.504 121 Q N 0.467 120.288 119.800 0.035 0.000 2.431 121 Q HA 0.339 4.678 4.340 -0.000 0.000 0.210 121 Q C 1.342 177.357 176.000 0.024 0.000 0.958 121 Q CA 0.117 55.931 55.803 0.019 0.000 0.957 121 Q CB -0.306 28.434 28.738 0.004 0.000 1.007 121 Q HN 0.552 nan 8.270 nan 0.000 0.511 122 L N -1.266 119.982 121.223 0.041 0.000 2.354 122 L HA 0.142 4.482 4.340 -0.000 0.000 0.212 122 L C 0.888 177.787 176.870 0.050 0.000 1.091 122 L CA 0.543 55.404 54.840 0.036 0.000 0.828 122 L CB 0.737 42.813 42.059 0.027 0.000 0.973 122 L HN 0.045 nan 8.230 nan 0.000 0.461 123 T N -2.440 112.161 114.554 0.078 0.000 2.774 123 T HA 0.158 4.508 4.350 -0.000 0.000 0.325 123 T C 0.140 174.884 174.700 0.073 0.000 1.753 123 T CA 0.111 62.255 62.100 0.073 0.000 1.024 123 T CB 1.262 70.181 68.868 0.085 0.000 1.628 123 T HN 0.073 nan 8.240 nan 0.000 0.497 124 T N -0.567 114.007 114.554 0.033 0.000 3.040 124 T HA 0.371 4.721 4.350 -0.000 0.000 0.266 124 T C 0.289 174.994 174.700 0.008 0.000 1.005 124 T CA -0.267 61.824 62.100 -0.015 0.000 0.906 124 T CB -0.126 68.723 68.868 -0.033 0.000 1.082 124 T HN 0.508 nan 8.240 nan 0.000 0.531 125 K N 2.329 122.757 120.400 0.047 0.000 2.307 125 K HA 0.177 4.497 4.320 -0.000 0.000 0.285 125 K C 0.769 177.427 176.600 0.097 0.000 1.073 125 K CA -0.203 56.116 56.287 0.054 0.000 0.996 125 K CB 0.694 33.226 32.500 0.054 0.000 0.994 125 K HN 0.055 nan 8.250 nan 0.000 0.452 126 E N 3.050 123.294 120.200 0.073 0.000 2.187 126 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 126 E C -1.095 175.612 176.600 0.178 0.000 1.004 126 E CA 1.560 58.034 56.400 0.123 0.000 0.813 126 E CB -0.647 29.093 29.700 0.067 0.000 0.736 126 E HN 0.519 nan 8.360 nan 0.000 0.468 127 P HA -0.144 nan 4.420 nan 0.000 0.213 127 P C 1.489 178.861 177.300 0.120 0.000 1.170 127 P CA 0.713 63.866 63.100 0.089 0.000 0.893 127 P CB -0.047 31.681 31.700 0.047 0.000 0.784 128 L N -1.406 119.881 121.223 0.107 0.000 2.012 128 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 128 L C 2.469 179.409 176.870 0.116 0.000 1.073 128 L CA 1.822 56.719 54.840 0.095 0.000 0.748 128 L CB -1.709 40.397 42.059 0.079 0.000 0.891 128 L HN -0.088 nan 8.230 nan 0.000 0.431 129 Y N -0.367 119.960 120.300 0.046 0.000 2.040 129 Y HA -0.387 4.163 4.550 -0.000 0.000 0.275 129 Y C 2.872 178.800 175.900 0.047 0.000 1.171 129 Y CA 2.456 60.574 58.100 0.029 0.000 1.123 129 Y CB -0.858 37.613 38.460 0.018 0.000 0.963 129 Y HN 0.440 nan 8.280 nan 0.000 0.493 130 H N 0.521 119.613 119.070 0.036 0.000 2.289 130 H HA -0.207 4.349 4.556 -0.000 0.000 0.294 130 H C 1.848 177.114 175.328 -0.104 0.000 1.095 130 H CA 2.279 58.300 56.048 -0.045 0.000 1.256 130 H CB -0.434 29.365 29.762 0.062 0.000 1.359 130 H HN 0.417 nan 8.280 nan 0.000 0.487 131 N N 0.659 119.449 118.700 0.150 0.000 2.104 131 N HA -0.129 4.610 4.740 -0.000 0.000 0.190 131 N C 2.458 177.964 175.510 -0.006 0.000 1.024 131 N CA 0.947 54.047 53.050 0.083 0.000 0.853 131 N CB -0.607 37.918 38.487 0.063 0.000 1.008 131 N HN 0.371 nan 8.380 nan 0.000 0.424 132 L N 0.342 121.522 121.223 -0.072 0.000 1.994 132 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 132 L C 2.027 178.812 176.870 -0.141 0.000 1.071 132 L CA 0.810 55.590 54.840 -0.101 0.000 0.745 132 L CB -0.460 41.518 42.059 -0.136 0.000 0.892 132 L HN 0.111 nan 8.230 nan 0.000 0.431 133 I N -0.019 120.352 120.570 -0.332 0.000 2.208 133 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 133 I C 2.584 178.643 176.117 -0.095 0.000 1.097 133 I CA 1.787 62.902 61.300 -0.308 0.000 1.363 133 I CB -1.471 36.214 38.000 -0.526 0.000 1.051 133 I HN 0.307 nan 8.210 nan 0.000 0.413 134 T N 1.363 115.859 114.554 -0.096 0.000 2.746 134 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 134 T C 2.085 176.800 174.700 0.025 0.000 1.039 134 T CA 1.197 63.291 62.100 -0.010 0.000 1.142 134 T CB -0.236 68.662 68.868 0.049 0.000 0.866 134 T HN 0.227 nan 8.240 nan 0.000 0.444 135 I N 0.313 120.899 120.570 0.027 0.000 2.163 135 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 135 I C 2.104 178.246 176.117 0.041 0.000 1.085 135 I CA 1.479 62.796 61.300 0.029 0.000 1.347 135 I CB -0.392 37.626 38.000 0.030 0.000 1.044 135 I HN 0.175 nan 8.210 nan 0.000 0.408 136 F N 1.801 121.700 119.950 -0.085 0.000 2.102 136 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 136 F C 2.408 178.154 175.800 -0.090 0.000 1.105 136 F CA 1.887 59.830 58.000 -0.094 0.000 1.239 136 F CB -0.341 38.593 39.000 -0.110 0.000 0.991 136 F HN 0.057 nan 8.300 nan 0.000 0.474 137 N N 0.727 119.505 118.700 0.130 0.000 2.106 137 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 137 N C 1.776 177.246 175.510 -0.067 0.000 1.029 137 N CA 1.800 54.867 53.050 0.029 0.000 0.848 137 N CB -0.307 38.222 38.487 0.071 0.000 1.007 137 N HN 0.495 nan 8.380 nan 0.000 0.423 138 E N 0.199 120.374 120.200 -0.042 0.000 2.058 138 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 138 E C 1.574 178.125 176.600 -0.083 0.000 0.997 138 E CA 0.965 57.338 56.400 -0.045 0.000 0.801 138 E CB -0.017 29.670 29.700 -0.021 0.000 0.746 138 E HN 0.391 nan 8.360 nan 0.000 0.450 139 E N 0.423 120.550 120.200 -0.121 0.000 2.208 139 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 139 E C 2.123 178.594 176.600 -0.215 0.000 0.988 139 E CA 0.349 56.659 56.400 -0.150 0.000 0.828 139 E CB -0.019 29.592 29.700 -0.149 0.000 0.763 139 E HN 0.201 nan 8.360 nan 0.000 0.478 140 L N 0.688 121.719 121.223 -0.321 0.000 2.093 140 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 140 L C 2.336 179.165 176.870 -0.068 0.000 1.085 140 L CA 1.048 55.700 54.840 -0.313 0.000 0.755 140 L CB -0.789 40.957 42.059 -0.521 0.000 0.904 140 L HN 0.124 nan 8.230 nan 0.000 0.435 141 I N -0.052 120.465 120.570 -0.087 0.000 2.179 141 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 141 I C 2.175 178.284 176.117 -0.013 0.000 1.088 141 I CA 0.956 62.236 61.300 -0.033 0.000 1.357 141 I CB -0.219 37.755 38.000 -0.042 0.000 1.051 141 I HN 0.334 nan 8.210 nan 0.000 0.409 142 N N 0.894 119.566 118.700 -0.048 0.000 2.069 142 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 142 N C 1.941 177.410 175.510 -0.070 0.000 1.031 142 N CA 1.319 54.339 53.050 -0.050 0.000 0.852 142 N CB -0.564 37.892 38.487 -0.052 0.000 1.018 142 N HN 0.280 nan 8.380 nan 0.000 0.423 143 L N 0.613 121.770 121.223 -0.110 0.000 1.990 143 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 143 L C 2.330 179.065 176.870 -0.225 0.000 1.072 143 L CA 1.353 56.081 54.840 -0.187 0.000 0.755 143 L CB -0.573 41.314 42.059 -0.286 0.000 0.889 143 L HN 0.371 nan 8.230 nan 0.000 0.432 144 H N -0.410 118.583 119.070 -0.129 0.000 2.423 144 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 144 H C 2.489 177.766 175.328 -0.085 0.000 1.075 144 H CA 1.194 57.185 56.048 -0.095 0.000 1.342 144 H CB 0.069 29.778 29.762 -0.087 0.000 1.395 144 H HN 0.337 nan 8.280 nan 0.000 0.530 145 R N -0.100 120.407 120.500 0.012 0.000 2.073 145 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 145 R C 2.707 178.950 176.300 -0.096 0.000 1.134 145 R CA 1.062 57.140 56.100 -0.037 0.000 0.952 145 R CB -0.426 29.852 30.300 -0.036 0.000 0.850 145 R HN 0.258 nan 8.270 nan 0.000 0.433 146 G N 0.501 109.236 108.800 -0.108 0.000 2.402 146 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 146 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 146 G C 1.379 176.170 174.900 -0.183 0.000 1.162 146 G CA 0.653 45.662 45.100 -0.151 0.000 0.777 146 G HN 0.256 nan 8.290 nan 0.000 0.539 147 Q N 0.738 120.447 119.800 -0.152 0.000 2.124 147 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 147 Q C 2.494 178.423 176.000 -0.119 0.000 0.977 147 Q CA 2.057 57.778 55.803 -0.137 0.000 0.850 147 Q CB -0.900 27.745 28.738 -0.155 0.000 0.901 147 Q HN 0.302 nan 8.270 nan 0.000 0.429 148 G N 0.558 109.300 108.800 -0.097 0.000 2.418 148 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 148 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 148 G C 1.397 176.216 174.900 -0.136 0.000 1.158 148 G CA 0.853 45.916 45.100 -0.061 0.000 0.771 148 G HN 0.380 nan 8.290 nan 0.000 0.545 149 L N -0.016 121.024 121.223 -0.306 0.000 2.005 149 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 149 L C 2.644 178.968 176.870 -0.911 0.000 1.072 149 L CA 1.479 55.918 54.840 -0.669 0.000 0.744 149 L CB -0.341 41.226 42.059 -0.819 0.000 0.895 149 L HN 0.168 nan 8.230 nan 0.000 0.433 150 D N 0.286 120.311 120.400 -0.626 0.000 2.116 150 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 150 D C 2.172 178.413 176.300 -0.099 0.000 0.998 150 D CA 1.439 55.246 54.000 -0.322 0.000 0.836 150 D CB -0.054 40.662 40.800 -0.141 0.000 0.951 150 D HN 0.255 nan 8.370 nan 0.000 0.449 151 I N -0.579 119.947 120.570 -0.073 0.000 2.179 151 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 151 I C 2.155 178.327 176.117 0.092 0.000 1.088 151 I CA 0.954 62.265 61.300 0.018 0.000 1.357 151 I CB -0.345 37.672 38.000 0.027 0.000 1.051 151 I HN 0.112 nan 8.210 nan 0.000 0.409 152 Y N 0.967 121.263 120.300 -0.006 0.000 2.114 152 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 152 Y C 2.350 178.445 175.900 0.325 0.000 1.143 152 Y CA 1.822 60.029 58.100 0.179 0.000 1.135 152 Y CB -0.243 38.218 38.460 0.001 0.000 0.980 152 Y HN 0.120 nan 8.280 nan 0.000 0.499 153 W N 0.524 122.032 121.300 0.346 0.000 2.342 153 W HA -0.184 4.476 4.660 -0.000 0.000 0.297 153 W C 2.643 179.226 176.519 0.107 0.000 1.213 153 W CA 1.459 58.948 57.345 0.240 0.000 1.251 153 W CB -1.159 28.412 29.460 0.184 0.000 1.136 153 W HN 0.145 nan 8.180 nan 0.000 0.526 154 R N 0.560 121.234 120.500 0.289 0.000 2.066 154 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 154 R C 1.381 177.672 176.300 -0.015 0.000 1.131 154 R CA 1.872 58.047 56.100 0.126 0.000 0.955 154 R CB -0.422 29.931 30.300 0.090 0.000 0.851 154 R HN -0.039 nan 8.270 nan 0.000 0.432 155 D N -0.841 119.494 120.400 -0.109 0.000 2.317 155 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 155 D C 0.610 176.453 176.300 -0.762 0.000 0.966 155 D CA 0.850 54.612 54.000 -0.396 0.000 0.876 155 D CB 0.128 40.652 40.800 -0.460 0.000 0.927 155 D HN 0.206 nan 8.370 nan 0.000 0.519 156 F N -0.126 119.698 119.950 -0.211 0.000 2.661 156 F HA 0.241 4.768 4.527 -0.000 0.000 0.306 156 F C 0.507 176.276 175.800 -0.051 0.000 1.094 156 F CA -0.774 57.100 58.000 -0.210 0.000 1.254 156 F CB 0.146 38.838 39.000 -0.514 0.000 1.040 156 F HN -0.182 nan 8.300 nan 0.000 0.562 157 L N 4.303 125.554 121.223 0.046 0.000 2.559 157 L HA 0.061 4.401 4.340 -0.000 0.000 0.282 157 L C -1.376 175.512 176.870 0.031 0.000 1.232 157 L CA -0.589 54.288 54.840 0.061 0.000 0.885 157 L CB 0.286 42.359 42.059 0.024 0.000 1.131 157 L HN -0.106 nan 8.230 nan 0.000 0.498 158 P HA 0.029 nan 4.420 nan 0.000 0.254 158 P C 0.575 177.930 177.300 0.091 0.000 1.494 158 P CA -0.055 63.079 63.100 0.056 0.000 0.961 158 P CB 0.294 32.017 31.700 0.038 0.000 1.493 159 E N 0.814 121.100 120.200 0.143 0.000 2.070 159 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 159 E C 0.140 176.835 176.600 0.159 0.000 1.004 159 E CA 0.983 57.488 56.400 0.175 0.000 0.805 159 E CB -0.010 29.852 29.700 0.269 0.000 0.744 159 E HN 0.319 nan 8.360 nan 0.000 0.451 160 I N 1.833 122.511 120.570 0.181 0.000 2.418 160 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 160 I C -0.732 175.346 176.117 -0.065 0.000 1.008 160 I CA -0.812 60.538 61.300 0.083 0.000 1.104 160 I CB 1.988 40.104 38.000 0.193 0.000 1.264 160 I HN 0.006 nan 8.210 nan 0.000 0.438 161 I N 8.121 128.620 120.570 -0.119 0.000 2.330 161 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 161 I C -1.966 173.968 176.117 -0.305 0.000 1.025 161 I CA -2.322 58.877 61.300 -0.168 0.000 1.197 161 I CB 0.673 38.637 38.000 -0.060 0.000 1.358 161 I HN 0.263 nan 8.210 nan 0.000 0.467 162 P HA 0.166 nan 4.420 nan 0.000 0.272 162 P C 0.004 177.102 177.300 -0.337 0.000 1.230 162 P CA -0.009 62.706 63.100 -0.641 0.000 0.788 162 P CB 0.633 31.579 31.700 -1.257 0.000 0.949 163 T N -2.480 111.934 114.554 -0.235 0.000 2.881 163 T HA 0.135 4.485 4.350 -0.000 0.000 0.278 163 T C 1.287 175.931 174.700 -0.094 0.000 0.982 163 T CA -0.526 61.490 62.100 -0.140 0.000 0.989 163 T CB 1.000 69.824 68.868 -0.073 0.000 1.058 163 T HN 0.503 nan 8.240 nan 0.000 0.529 164 Q N -0.139 119.603 119.800 -0.096 0.000 2.135 164 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 164 Q C 2.070 178.152 176.000 0.136 0.000 0.981 164 Q CA 1.806 57.575 55.803 -0.056 0.000 0.856 164 Q CB -0.094 28.597 28.738 -0.078 0.000 0.902 164 Q HN 0.884 nan 8.270 nan 0.000 0.425 165 E N -0.160 120.106 120.200 0.109 0.000 2.072 165 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 165 E C 2.021 178.720 176.600 0.165 0.000 0.985 165 E CA 1.161 57.648 56.400 0.145 0.000 0.801 165 E CB -0.055 29.704 29.700 0.099 0.000 0.750 165 E HN 0.454 nan 8.360 nan 0.000 0.452 166 M N -0.326 119.347 119.600 0.122 0.000 2.117 166 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 166 M C 2.232 178.735 176.300 0.338 0.000 1.065 166 M CA 1.536 56.941 55.300 0.174 0.000 1.114 166 M CB -0.443 32.171 32.600 0.022 0.000 1.361 166 M HN 0.228 nan 8.290 nan 0.000 0.408 167 Y N 1.085 121.483 120.300 0.162 0.000 2.165 167 Y HA -0.240 4.309 4.550 -0.000 0.000 0.286 167 Y C 1.877 177.949 175.900 0.288 0.000 1.155 167 Y CA 1.706 59.984 58.100 0.296 0.000 1.164 167 Y CB -0.208 38.350 38.460 0.163 0.000 0.978 167 Y HN 0.087 nan 8.280 nan 0.000 0.513 168 L N 0.190 121.652 121.223 0.399 0.000 2.083 168 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 168 L C 2.020 178.974 176.870 0.140 0.000 1.083 168 L CA 1.292 56.304 54.840 0.288 0.000 0.752 168 L CB -0.612 41.652 42.059 0.341 0.000 0.899 168 L HN 0.301 nan 8.230 nan 0.000 0.433 169 N N -0.400 118.389 118.700 0.148 0.000 2.244 169 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 169 N C 1.805 177.348 175.510 0.054 0.000 1.016 169 N CA 1.004 54.114 53.050 0.101 0.000 0.866 169 N CB -0.191 38.366 38.487 0.115 0.000 0.980 169 N HN 0.277 nan 8.380 nan 0.000 0.430 170 M N 0.782 120.417 119.600 0.058 0.000 2.132 170 M HA -0.052 4.427 4.480 -0.000 0.000 0.263 170 M C 1.528 177.761 176.300 -0.111 0.000 1.065 170 M CA 1.143 56.414 55.300 -0.048 0.000 1.122 170 M CB -0.302 32.264 32.600 -0.057 0.000 1.365 170 M HN -0.137 nan 8.290 nan 0.000 0.411 171 V N 0.790 120.609 119.914 -0.158 0.000 2.427 171 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 171 V C 2.703 178.780 176.094 -0.028 0.000 1.051 171 V CA 1.229 63.453 62.300 -0.128 0.000 1.048 171 V CB -0.708 31.026 31.823 -0.150 0.000 0.666 171 V HN 0.453 nan 8.190 nan 0.000 0.456 172 M N -0.042 119.555 119.600 -0.004 0.000 2.108 172 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 172 M C 2.084 178.386 176.300 0.002 0.000 1.066 172 M CA 1.723 57.032 55.300 0.014 0.000 1.107 172 M CB -1.304 31.312 32.600 0.026 0.000 1.356 172 M HN 0.465 nan 8.290 nan 0.000 0.406 173 N N -0.172 118.516 118.700 -0.019 0.000 2.132 173 N HA -0.134 4.606 4.740 -0.000 0.000 0.187 173 N C 1.765 177.244 175.510 -0.051 0.000 1.038 173 N CA 1.112 54.140 53.050 -0.037 0.000 0.846 173 N CB -0.241 38.214 38.487 -0.053 0.000 1.012 173 N HN 0.362 nan 8.380 nan 0.000 0.429 174 K N 0.450 120.811 120.400 -0.065 0.000 2.026 174 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 174 K C 1.583 178.172 176.600 -0.018 0.000 1.048 174 K CA 1.572 57.818 56.287 -0.068 0.000 0.929 174 K CB 0.089 32.540 32.500 -0.082 0.000 0.713 174 K HN 0.091 nan 8.250 nan 0.000 0.439 175 T N -1.146 113.431 114.554 0.039 0.000 3.033 175 T HA 0.074 4.424 4.350 -0.000 0.000 0.248 175 T C 1.692 176.528 174.700 0.227 0.000 1.040 175 T CA 0.563 62.748 62.100 0.143 0.000 1.133 175 T CB 0.211 69.199 68.868 0.199 0.000 0.895 175 T HN 0.411 nan 8.240 nan 0.000 0.465 176 G N 1.183 110.068 108.800 0.143 0.000 2.471 176 G HA2 0.022 3.982 3.960 -0.000 0.000 0.219 176 G HA3 0.022 3.982 3.960 -0.000 0.000 0.219 176 G C 1.615 176.585 174.900 0.116 0.000 1.125 176 G CA 0.829 46.018 45.100 0.149 0.000 0.775 176 G HN 0.535 nan 8.290 nan 0.000 0.548 177 G N 1.041 109.862 108.800 0.035 0.000 2.459 177 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 177 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 177 G C 1.666 176.527 174.900 -0.065 0.000 1.183 177 G CA 1.062 46.142 45.100 -0.032 0.000 0.776 177 G HN 0.396 nan 8.290 nan 0.000 0.552 178 L N -0.615 120.538 121.223 -0.117 0.000 2.217 178 L HA 0.302 4.642 4.340 -0.000 0.000 0.211 178 L C 2.402 179.151 176.870 -0.202 0.000 1.107 178 L CA 1.034 55.752 54.840 -0.204 0.000 0.783 178 L CB -0.492 41.393 42.059 -0.288 0.000 0.919 178 L HN 0.176 nan 8.230 nan 0.000 0.442 179 F N -0.191 119.715 119.950 -0.073 0.000 2.113 179 F HA -0.087 4.439 4.527 -0.000 0.000 0.297 179 F C 2.623 178.393 175.800 -0.049 0.000 1.103 179 F CA 1.334 59.292 58.000 -0.070 0.000 1.248 179 F CB -0.487 38.470 39.000 -0.072 0.000 0.999 179 F HN -0.033 nan 8.300 nan 0.000 0.475 180 R N -0.314 120.271 120.500 0.141 0.000 2.092 180 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 180 R C 2.123 178.439 176.300 0.027 0.000 1.119 180 R CA 1.076 57.218 56.100 0.069 0.000 0.970 180 R CB -0.822 29.502 30.300 0.040 0.000 0.864 180 R HN 0.208 nan 8.270 nan 0.000 0.440 181 L N 0.987 122.202 121.223 -0.013 0.000 2.012 181 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 181 L C 1.852 178.717 176.870 -0.009 0.000 1.073 181 L CA 2.036 56.855 54.840 -0.034 0.000 0.748 181 L CB -1.061 40.942 42.059 -0.094 0.000 0.891 181 L HN 0.090 nan 8.230 nan 0.000 0.431 182 T N 0.039 114.582 114.554 -0.019 0.000 2.652 182 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 182 T C 1.846 176.555 174.700 0.014 0.000 1.039 182 T CA 1.935 64.028 62.100 -0.011 0.000 1.153 182 T CB -0.546 68.303 68.868 -0.030 0.000 0.863 182 T HN 0.342 nan 8.240 nan 0.000 0.428 183 L N 0.971 122.216 121.223 0.037 0.000 2.083 183 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 183 L C 2.472 179.362 176.870 0.032 0.000 1.083 183 L CA 1.672 56.538 54.840 0.044 0.000 0.752 183 L CB -0.387 41.716 42.059 0.073 0.000 0.899 183 L HN 0.079 nan 8.230 nan 0.000 0.433 184 R N -1.025 119.492 120.500 0.029 0.000 2.092 184 R HA -0.077 4.262 4.340 -0.000 0.000 0.231 184 R C 2.241 178.554 176.300 0.020 0.000 1.119 184 R CA 1.446 57.560 56.100 0.024 0.000 0.970 184 R CB -0.373 29.939 30.300 0.020 0.000 0.864 184 R HN 0.386 nan 8.270 nan 0.000 0.440 185 L N 0.049 121.284 121.223 0.020 0.000 2.027 185 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 185 L C 2.501 179.380 176.870 0.015 0.000 1.074 185 L CA 1.342 56.194 54.840 0.019 0.000 0.745 185 L CB -0.272 41.801 42.059 0.024 0.000 0.898 185 L HN 0.212 nan 8.230 nan 0.000 0.433 186 M N -0.757 118.851 119.600 0.013 0.000 2.117 186 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 186 M C 2.092 178.397 176.300 0.009 0.000 1.065 186 M CA 1.715 57.020 55.300 0.009 0.000 1.114 186 M CB -0.438 32.166 32.600 0.006 0.000 1.361 186 M HN 0.212 nan 8.290 nan 0.000 0.408 187 E N 0.430 120.638 120.200 0.012 0.000 2.110 187 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 187 E C 2.109 178.716 176.600 0.011 0.000 0.988 187 E CA 1.198 57.604 56.400 0.011 0.000 0.804 187 E CB -0.138 29.571 29.700 0.014 0.000 0.745 187 E HN 0.517 nan 8.360 nan 0.000 0.458 188 A N 0.901 123.729 122.820 0.014 0.000 1.969 188 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 188 A C 2.056 179.649 177.584 0.016 0.000 1.169 188 A CA 0.897 52.944 52.037 0.016 0.000 0.635 188 A CB -0.346 18.664 19.000 0.017 0.000 0.810 188 A HN 0.138 nan 8.150 nan 0.000 0.445 189 L N -0.224 121.008 121.223 0.014 0.000 2.554 189 L HA 0.057 4.397 4.340 -0.000 0.000 0.226 189 L C 1.288 178.165 176.870 0.010 0.000 1.137 189 L CA 0.012 54.860 54.840 0.014 0.000 0.863 189 L CB -0.093 41.973 42.059 0.013 0.000 0.985 189 L HN 0.318 nan 8.230 nan 0.000 0.451 190 S N 0.852 116.557 115.700 0.007 0.000 2.515 190 S HA 0.145 4.615 4.470 -0.000 0.000 0.285 190 S C -1.598 173.005 174.600 0.004 0.000 1.265 190 S CA -1.313 56.889 58.200 0.004 0.000 1.079 190 S CB 0.207 63.407 63.200 0.001 0.000 0.877 190 S HN 0.024 nan 8.310 nan 0.000 0.493 199 L N 4.621 125.868 121.223 0.040 0.000 2.653 199 L HA 0.226 4.566 4.340 -0.000 0.000 0.232 199 L C 1.719 178.673 176.870 0.140 0.000 1.169 199 L CA -0.034 54.858 54.840 0.086 0.000 0.951 199 L CB -0.089 42.005 42.059 0.058 0.000 1.181 199 L HN 0.576 nan 8.230 nan 0.000 0.460 200 V N 0.901 120.868 119.914 0.087 0.000 2.332 200 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 200 V C -0.107 176.026 176.094 0.065 0.000 1.055 200 V CA 1.987 64.331 62.300 0.072 0.000 1.038 200 V CB -1.157 30.695 31.823 0.047 0.000 0.651 200 V HN 0.409 nan 8.190 nan 0.000 0.450 201 P HA -0.176 nan 4.420 nan 0.000 0.216 201 P C 1.733 179.064 177.300 0.052 0.000 1.153 201 P CA 1.381 64.512 63.100 0.052 0.000 0.848 201 P CB -0.131 31.602 31.700 0.055 0.000 0.787 202 F N -0.075 119.859 119.950 -0.027 0.000 2.134 202 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 202 F C 1.895 177.658 175.800 -0.061 0.000 1.097 202 F CA 1.239 59.215 58.000 -0.041 0.000 1.264 202 F CB -0.786 38.192 39.000 -0.038 0.000 1.001 202 F HN -0.256 nan 8.300 nan 0.000 0.479 203 I N 1.077 121.614 120.570 -0.056 0.000 2.493 203 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 203 I C 1.949 177.912 176.117 -0.255 0.000 1.160 203 I CA 1.093 62.281 61.300 -0.187 0.000 1.445 203 I CB -0.793 37.240 38.000 0.056 0.000 1.086 203 I HN 0.155 nan 8.210 nan 0.000 0.433 204 N N -0.105 118.508 118.700 -0.144 0.000 2.142 204 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 204 N C 1.832 177.239 175.510 -0.170 0.000 1.023 204 N CA 1.068 54.054 53.050 -0.106 0.000 0.852 204 N CB -0.487 37.977 38.487 -0.039 0.000 0.998 204 N HN 0.228 nan 8.380 nan 0.000 0.424 205 L N 1.527 122.618 121.223 -0.221 0.000 2.017 205 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 205 L C 2.163 178.838 176.870 -0.325 0.000 1.073 205 L CA 1.161 55.864 54.840 -0.229 0.000 0.745 205 L CB -0.909 41.018 42.059 -0.219 0.000 0.894 205 L HN 0.172 nan 8.230 nan 0.000 0.432 206 L N -0.960 119.931 121.223 -0.554 0.000 2.043 206 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 206 L C 2.243 178.816 176.870 -0.495 0.000 1.075 206 L CA 1.891 56.389 54.840 -0.570 0.000 0.752 206 L CB -0.964 40.612 42.059 -0.804 0.000 0.891 206 L HN 0.414 nan 8.230 nan 0.000 0.432 207 G N -0.037 108.421 108.800 -0.570 0.000 2.402 207 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 207 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 207 G C 1.503 176.359 174.900 -0.074 0.000 1.162 207 G CA 1.046 45.899 45.100 -0.411 0.000 0.777 207 G HN 0.461 nan 8.290 nan 0.000 0.539 208 I N 0.473 121.000 120.570 -0.071 0.000 2.226 208 I HA -0.123 4.046 4.170 -0.000 0.000 0.245 208 I C 2.628 178.751 176.117 0.010 0.000 1.100 208 I CA 0.780 62.089 61.300 0.015 0.000 1.374 208 I CB -0.168 37.851 38.000 0.032 0.000 1.057 208 I HN 0.142 nan 8.210 nan 0.000 0.413 209 I N -0.511 120.027 120.570 -0.054 0.000 2.226 209 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 209 I C 2.563 178.661 176.117 -0.031 0.000 1.100 209 I CA 1.533 62.793 61.300 -0.066 0.000 1.374 209 I CB -0.433 37.508 38.000 -0.097 0.000 1.057 209 I HN 0.174 nan 8.210 nan 0.000 0.413 210 Y N 1.413 121.626 120.300 -0.145 0.000 2.128 210 Y HA -0.355 4.195 4.550 -0.000 0.000 0.284 210 Y C 2.752 178.635 175.900 -0.029 0.000 1.154 210 Y CA 2.138 60.164 58.100 -0.124 0.000 1.149 210 Y CB -0.244 38.149 38.460 -0.111 0.000 0.976 210 Y HN 0.145 nan 8.280 nan 0.000 0.505 211 Q N 0.400 120.292 119.800 0.154 0.000 2.046 211 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 211 Q C 2.111 178.174 176.000 0.103 0.000 0.975 211 Q CA 2.206 58.094 55.803 0.142 0.000 0.836 211 Q CB -0.555 28.290 28.738 0.178 0.000 0.896 211 Q HN 0.631 nan 8.270 nan 0.000 0.428 212 I N -0.021 120.589 120.570 0.068 0.000 2.286 212 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 212 I C 2.569 178.670 176.117 -0.026 0.000 1.115 212 I CA 1.319 62.609 61.300 -0.017 0.000 1.392 212 I CB -0.347 37.488 38.000 -0.275 0.000 1.065 212 I HN 0.228 nan 8.210 nan 0.000 0.418 213 R N 1.096 121.549 120.500 -0.077 0.000 2.081 213 R HA -0.236 4.104 4.340 -0.000 0.000 0.235 213 R C 1.929 178.203 176.300 -0.042 0.000 1.131 213 R CA 2.230 58.287 56.100 -0.072 0.000 0.960 213 R CB -0.245 29.951 30.300 -0.172 0.000 0.856 213 R HN 0.301 nan 8.270 nan 0.000 0.436 214 D N 0.064 120.389 120.400 -0.125 0.000 2.097 214 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 214 D C 1.280 177.584 176.300 0.006 0.000 0.989 214 D CA 1.691 55.628 54.000 -0.106 0.000 0.827 214 D CB -0.058 40.670 40.800 -0.119 0.000 0.966 214 D HN 0.220 nan 8.370 nan 0.000 0.456 215 D N -0.948 119.493 120.400 0.069 0.000 2.104 215 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 215 D C 1.667 178.030 176.300 0.106 0.000 0.994 215 D CA 0.861 54.928 54.000 0.110 0.000 0.830 215 D CB -0.528 40.384 40.800 0.186 0.000 0.959 215 D HN 0.357 nan 8.370 nan 0.000 0.452 216 Y N 1.240 121.533 120.300 -0.011 0.000 2.114 216 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 216 Y C 2.202 178.086 175.900 -0.028 0.000 1.143 216 Y CA 1.383 59.472 58.100 -0.018 0.000 1.135 216 Y CB -0.501 37.937 38.460 -0.036 0.000 0.980 216 Y HN -0.085 nan 8.280 nan 0.000 0.499 217 L N 0.607 121.840 121.223 0.018 0.000 2.079 217 L HA -0.279 4.060 4.340 -0.000 0.000 0.210 217 L C 2.494 179.305 176.870 -0.099 0.000 1.081 217 L CA 1.659 56.446 54.840 -0.088 0.000 0.752 217 L CB -0.803 41.244 42.059 -0.021 0.000 0.896 217 L HN 0.424 nan 8.230 nan 0.000 0.433 218 N N 0.611 119.274 118.700 -0.062 0.000 2.272 218 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 218 N C 1.756 177.212 175.510 -0.089 0.000 1.014 218 N CA 1.188 54.204 53.050 -0.056 0.000 0.870 218 N CB 0.192 38.657 38.487 -0.037 0.000 0.975 218 N HN 0.386 nan 8.380 nan 0.000 0.433 219 L N -0.158 120.988 121.223 -0.128 0.000 2.221 219 L HA 0.035 4.375 4.340 -0.000 0.000 0.202 219 L C 2.405 179.191 176.870 -0.139 0.000 1.074 219 L CA 0.368 55.124 54.840 -0.140 0.000 0.795 219 L CB -0.311 41.660 42.059 -0.147 0.000 0.960 219 L HN -0.035 nan 8.230 nan 0.000 0.458 220 K N 0.659 120.884 120.400 -0.291 0.000 2.026 220 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 220 K C 0.526 177.052 176.600 -0.122 0.000 1.048 220 K CA 0.892 56.991 56.287 -0.313 0.000 0.929 220 K CB -0.286 31.837 32.500 -0.630 0.000 0.713 220 K HN 0.143 nan 8.250 nan 0.000 0.439 228 K N 1.854 122.273 120.400 0.032 0.000 2.450 228 K HA 0.518 4.838 4.320 -0.000 0.000 0.206 228 K C 0.319 176.939 176.600 0.034 0.000 1.148 228 K CA 0.174 56.480 56.287 0.031 0.000 1.014 228 K CB 1.668 34.183 32.500 0.025 0.000 0.966 228 K HN 0.680 nan 8.250 nan 0.000 0.566 229 G N 1.728 110.558 108.800 0.049 0.000 2.423 229 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.684 229 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.684 229 G C -1.609 173.359 174.900 0.114 0.000 1.309 229 G CA -1.047 44.097 45.100 0.072 0.000 0.950 229 G HN 0.063 nan 8.290 nan 0.000 0.587 230 F N 2.170 122.115 119.950 -0.009 0.000 2.494 230 F HA 0.535 5.062 4.527 -0.000 0.000 0.369 230 F C 1.182 176.973 175.800 -0.015 0.000 1.098 230 F CA 0.411 58.403 58.000 -0.015 0.000 1.154 230 F CB 0.166 39.157 39.000 -0.015 0.000 1.103 230 F HN 2.314 nan 8.300 nan 0.000 0.549 231 A N 4.796 127.384 122.820 -0.385 0.000 2.560 231 A HA -0.299 4.021 4.320 -0.000 0.000 0.299 231 A C 1.559 178.964 177.584 -0.298 0.000 1.484 231 A CA 1.034 52.798 52.037 -0.454 0.000 0.749 231 A CB -2.293 16.197 19.000 -0.849 0.000 1.072 231 A HN 0.830 nan 8.150 nan 0.000 0.426 232 E N 0.219 120.329 120.200 -0.150 0.000 2.265 232 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 232 E C 1.252 177.809 176.600 -0.073 0.000 0.996 232 E CA 1.400 57.746 56.400 -0.090 0.000 0.832 232 E CB -0.055 29.625 29.700 -0.033 0.000 0.756 232 E HN 0.717 nan 8.360 nan 0.000 0.491 233 D N -0.615 119.742 120.400 -0.072 0.000 2.263 233 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 233 D C 1.674 177.942 176.300 -0.054 0.000 0.971 233 D CA 0.663 54.640 54.000 -0.038 0.000 0.867 233 D CB 0.016 40.806 40.800 -0.017 0.000 0.929 233 D HN 0.331 nan 8.370 nan 0.000 0.492 234 I N 0.284 120.792 120.570 -0.103 0.000 2.333 234 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 234 I C 2.102 178.172 176.117 -0.078 0.000 1.106 234 I CA 0.858 62.099 61.300 -0.099 0.000 1.411 234 I CB -0.334 37.576 38.000 -0.150 0.000 1.082 234 I HN -0.083 nan 8.210 nan 0.000 0.420 235 T N 0.412 114.915 114.554 -0.086 0.000 2.803 235 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 235 T C 1.589 176.266 174.700 -0.039 0.000 1.052 235 T CA 1.393 63.458 62.100 -0.058 0.000 1.136 235 T CB -0.274 68.563 68.868 -0.052 0.000 0.864 235 T HN 0.398 nan 8.240 nan 0.000 0.467 236 E N -0.027 120.154 120.200 -0.033 0.000 2.435 236 E HA 0.240 4.590 4.350 -0.000 0.000 0.195 236 E C 1.492 178.082 176.600 -0.016 0.000 1.029 236 E CA 0.213 56.603 56.400 -0.018 0.000 0.865 236 E CB 0.019 29.717 29.700 -0.004 0.000 0.833 236 E HN 0.498 nan 8.360 nan 0.000 0.510 237 G N 2.156 110.943 108.800 -0.021 0.000 2.147 237 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 237 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 237 G C -0.085 174.826 174.900 0.018 0.000 1.005 237 G CA 0.059 45.150 45.100 -0.014 0.000 0.713 237 G HN 0.134 nan 8.290 nan 0.000 0.515 238 K N -0.038 120.381 120.400 0.032 0.000 2.401 238 K HA 0.264 4.584 4.320 -0.000 0.000 0.278 238 K C 0.640 177.304 176.600 0.106 0.000 1.018 238 K CA -0.443 55.894 56.287 0.082 0.000 0.981 238 K CB 0.717 33.268 32.500 0.085 0.000 0.933 238 K HN 0.010 nan 8.250 nan 0.000 0.477 239 L N 3.990 125.325 121.223 0.186 0.000 2.423 239 L HA 0.032 4.371 4.340 -0.000 0.000 0.249 239 L C 0.758 177.786 176.870 0.262 0.000 1.276 239 L CA 0.477 55.430 54.840 0.189 0.000 1.199 239 L CB -1.354 40.862 42.059 0.263 0.000 1.407 239 L HN 0.667 nan 8.230 nan 0.000 0.410 240 S N -0.247 115.551 115.700 0.164 0.000 2.608 240 S HA 0.129 4.599 4.470 -0.000 0.000 0.261 240 S C 1.237 175.813 174.600 -0.040 0.000 1.314 240 S CA -0.414 57.899 58.200 0.189 0.000 0.992 240 S CB 0.731 64.000 63.200 0.116 0.000 0.935 240 S HN 0.371 nan 8.310 nan 0.000 0.564 241 F N 2.413 122.164 119.950 -0.332 0.000 2.095 241 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 241 F C -1.074 174.539 175.800 -0.312 0.000 1.104 241 F CA 1.317 58.914 58.000 -0.670 0.000 1.232 241 F CB -1.475 37.201 39.000 -0.539 0.000 0.987 241 F HN 0.462 nan 8.300 nan 0.000 0.475 242 P HA -0.201 nan 4.420 nan 0.000 0.215 242 P C 2.033 179.269 177.300 -0.108 0.000 1.153 242 P CA 1.517 64.599 63.100 -0.029 0.000 0.853 242 P CB -0.087 31.643 31.700 0.050 0.000 0.788 243 I N -1.234 119.272 120.570 -0.106 0.000 2.315 243 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 243 I C 2.230 178.248 176.117 -0.166 0.000 1.117 243 I CA 1.359 62.594 61.300 -0.109 0.000 1.404 243 I CB -1.236 36.724 38.000 -0.067 0.000 1.071 243 I HN -0.130 nan 8.210 nan 0.000 0.419 244 V N 0.718 120.483 119.914 -0.249 0.000 2.343 244 V HA -0.292 3.827 4.120 -0.000 0.000 0.247 244 V C 2.627 178.522 176.094 -0.332 0.000 1.051 244 V CA 1.946 64.065 62.300 -0.301 0.000 1.036 244 V CB -0.933 30.651 31.823 -0.399 0.000 0.654 244 V HN 0.497 nan 8.190 nan 0.000 0.451 245 H N 0.663 119.409 119.070 -0.541 0.000 2.321 245 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 245 H C 2.237 177.388 175.328 -0.295 0.000 1.087 245 H CA 2.044 57.771 56.048 -0.535 0.000 1.319 245 H CB 0.024 29.358 29.762 -0.713 0.000 1.379 245 H HN 0.384 nan 8.280 nan 0.000 0.501 246 A N 1.313 124.021 122.820 -0.187 0.000 1.883 246 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 246 A C 2.878 180.406 177.584 -0.093 0.000 1.186 246 A CA 1.472 53.420 52.037 -0.148 0.000 0.624 246 A CB -0.903 18.046 19.000 -0.085 0.000 0.822 246 A HN 0.437 nan 8.150 nan 0.000 0.444 247 L N -0.321 120.834 121.223 -0.113 0.000 2.093 247 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 247 L C 2.284 179.184 176.870 0.050 0.000 1.085 247 L CA 1.111 55.925 54.840 -0.043 0.000 0.755 247 L CB -0.513 41.467 42.059 -0.132 0.000 0.904 247 L HN 0.415 nan 8.230 nan 0.000 0.435 248 N N -0.381 118.261 118.700 -0.097 0.000 2.270 248 N HA -0.169 4.571 4.740 -0.000 0.000 0.181 248 N C 1.808 177.229 175.510 -0.148 0.000 1.016 248 N CA 1.160 54.133 53.050 -0.127 0.000 0.870 248 N CB -0.103 38.268 38.487 -0.193 0.000 0.979 248 N HN 0.256 nan 8.380 nan 0.000 0.431 249 F N 2.487 122.207 119.950 -0.382 0.000 2.113 249 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 249 F C 2.620 178.309 175.800 -0.185 0.000 1.103 249 F CA 1.788 59.567 58.000 -0.369 0.000 1.248 249 F CB -0.559 38.094 39.000 -0.578 0.000 0.999 249 F HN 0.009 nan 8.300 nan 0.000 0.475 250 T N -1.278 113.395 114.554 0.198 0.000 2.788 250 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 250 T C 2.048 176.720 174.700 -0.046 0.000 1.044 250 T CA 1.515 63.700 62.100 0.143 0.000 1.139 250 T CB -0.625 68.389 68.868 0.245 0.000 0.867 250 T HN 0.410 nan 8.240 nan 0.000 0.454 251 K N 1.126 121.474 120.400 -0.087 0.000 2.002 251 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 251 K C 2.359 178.825 176.600 -0.223 0.000 1.048 251 K CA 1.824 57.951 56.287 -0.267 0.000 0.930 251 K CB -0.731 31.622 32.500 -0.244 0.000 0.714 251 K HN 0.326 nan 8.250 nan 0.000 0.438 252 T N 1.569 115.989 114.554 -0.224 0.000 2.720 252 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 252 T C 1.493 176.035 174.700 -0.263 0.000 1.037 252 T CA 1.309 63.266 62.100 -0.239 0.000 1.144 252 T CB -0.010 68.694 68.868 -0.273 0.000 0.864 252 T HN 0.196 nan 8.240 nan 0.000 0.444 253 K N 0.419 120.610 120.400 -0.348 0.000 2.444 253 K HA 0.243 4.563 4.320 -0.000 0.000 0.193 253 K C 1.522 178.012 176.600 -0.183 0.000 1.024 253 K CA 0.458 56.555 56.287 -0.316 0.000 1.077 253 K CB -0.187 32.026 32.500 -0.478 0.000 0.833 253 K HN 0.479 nan 8.250 nan 0.000 0.517 254 G N 2.011 110.714 108.800 -0.160 0.000 2.160 254 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.251 254 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.251 254 G C -0.117 174.740 174.900 -0.071 0.000 1.008 254 G CA 0.018 45.050 45.100 -0.113 0.000 0.724 254 G HN 0.435 nan 8.290 nan 0.000 0.514 255 Q N 0.562 120.332 119.800 -0.051 0.000 3.026 255 Q HA 0.290 4.630 4.340 -0.000 0.000 0.258 255 Q C 1.725 177.746 176.000 0.036 0.000 1.388 255 Q CA 0.326 56.138 55.803 0.016 0.000 1.000 255 Q CB 0.037 28.820 28.738 0.076 0.000 1.634 255 Q HN 0.439 nan 8.270 nan 0.000 0.571 256 T N 0.636 115.194 114.554 0.007 0.000 2.684 256 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 256 T C 1.617 176.356 174.700 0.066 0.000 1.036 256 T CA 1.689 63.802 62.100 0.021 0.000 1.148 256 T CB 0.065 68.929 68.868 -0.006 0.000 0.863 256 T HN 0.515 nan 8.240 nan 0.000 0.436 257 E N 0.863 121.091 120.200 0.047 0.000 2.058 257 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 257 E C 2.359 178.993 176.600 0.057 0.000 0.997 257 E CA 1.267 57.694 56.400 0.044 0.000 0.801 257 E CB -0.153 29.566 29.700 0.032 0.000 0.746 257 E HN 0.310 nan 8.360 nan 0.000 0.450 258 Q N -0.884 118.958 119.800 0.070 0.000 2.187 258 Q HA -0.125 4.215 4.340 -0.000 0.000 0.199 258 Q C 2.061 178.104 176.000 0.072 0.000 0.957 258 Q CA 1.532 57.375 55.803 0.066 0.000 0.857 258 Q CB -0.542 28.241 28.738 0.075 0.000 0.929 258 Q HN 0.530 nan 8.270 nan 0.000 0.453 259 H N 1.547 120.620 119.070 0.006 0.000 2.290 259 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 259 H C 1.600 176.921 175.328 -0.012 0.000 1.087 259 H CA 2.174 58.217 56.048 -0.008 0.000 1.291 259 H CB -0.012 29.738 29.762 -0.019 0.000 1.369 259 H HN 0.312 nan 8.280 nan 0.000 0.492 260 N N -0.687 118.079 118.700 0.109 0.000 2.223 260 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 260 N C 1.706 177.204 175.510 -0.022 0.000 1.016 260 N CA 0.906 53.976 53.050 0.034 0.000 0.863 260 N CB -0.006 38.519 38.487 0.064 0.000 0.983 260 N HN 0.394 nan 8.380 nan 0.000 0.429 261 E N 1.564 121.758 120.200 -0.011 0.000 2.107 261 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 261 E C 1.754 178.328 176.600 -0.044 0.000 0.982 261 E CA 0.803 57.193 56.400 -0.017 0.000 0.809 261 E CB -0.128 29.572 29.700 0.001 0.000 0.756 261 E HN 0.312 nan 8.360 nan 0.000 0.459 262 I N 0.198 120.725 120.570 -0.071 0.000 2.179 262 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 262 I C 2.310 178.358 176.117 -0.114 0.000 1.088 262 I CA 1.004 62.246 61.300 -0.098 0.000 1.357 262 I CB -0.277 37.642 38.000 -0.134 0.000 1.051 262 I HN 0.160 nan 8.210 nan 0.000 0.409 263 L N 0.070 121.199 121.223 -0.157 0.000 2.012 263 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 263 L C 2.801 179.629 176.870 -0.071 0.000 1.073 263 L CA 1.426 56.191 54.840 -0.126 0.000 0.748 263 L CB -0.660 41.315 42.059 -0.140 0.000 0.891 263 L HN 0.251 nan 8.230 nan 0.000 0.431 264 R N 0.705 121.173 120.500 -0.054 0.000 2.073 264 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 264 R C 2.324 178.602 176.300 -0.036 0.000 1.134 264 R CA 1.622 57.701 56.100 -0.035 0.000 0.952 264 R CB -0.259 30.028 30.300 -0.022 0.000 0.850 264 R HN 0.291 nan 8.270 nan 0.000 0.433 265 I N 0.990 121.537 120.570 -0.038 0.000 2.179 265 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 265 I C 2.286 178.378 176.117 -0.043 0.000 1.088 265 I CA 1.201 62.479 61.300 -0.036 0.000 1.357 265 I CB -0.255 37.723 38.000 -0.035 0.000 1.051 265 I HN 0.239 nan 8.210 nan 0.000 0.409 266 L N 0.203 121.396 121.223 -0.051 0.000 2.042 266 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 266 L C 2.470 179.313 176.870 -0.044 0.000 1.076 266 L CA 1.447 56.258 54.840 -0.048 0.000 0.749 266 L CB -0.584 41.445 42.059 -0.050 0.000 0.893 266 L HN 0.286 nan 8.230 nan 0.000 0.432 267 L N -0.572 120.624 121.223 -0.045 0.000 2.362 267 L HA -0.183 4.157 4.340 -0.000 0.000 0.219 267 L C 2.318 179.163 176.870 -0.042 0.000 1.134 267 L CA 0.662 55.474 54.840 -0.046 0.000 0.807 267 L CB -0.325 41.708 42.059 -0.043 0.000 0.927 267 L HN 0.317 nan 8.230 nan 0.000 0.447 268 L N -0.914 120.288 121.223 -0.036 0.000 2.291 268 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 268 L C 0.667 177.518 176.870 -0.032 0.000 1.120 268 L CA -0.015 54.807 54.840 -0.030 0.000 0.799 268 L CB -0.196 41.849 42.059 -0.024 0.000 0.925 268 L HN 0.213 nan 8.230 nan 0.000 0.446 269 R N 0.774 121.253 120.500 -0.036 0.000 3.264 269 R HA -0.152 4.188 4.340 -0.000 0.000 0.251 269 R C 0.168 176.451 176.300 -0.028 0.000 0.971 269 R CA 0.687 56.766 56.100 -0.035 0.000 0.658 269 R CB -2.880 27.399 30.300 -0.035 0.000 1.095 269 R HN 0.240 nan 8.270 nan 0.000 0.443 270 T N -1.475 113.061 114.554 -0.030 0.000 2.909 270 T HA 0.414 4.764 4.350 -0.000 0.000 0.286 270 T C 0.996 175.683 174.700 -0.022 0.000 1.002 270 T CA -0.100 61.987 62.100 -0.021 0.000 1.074 270 T CB 1.030 69.888 68.868 -0.017 0.000 0.984 270 T HN 0.256 nan 8.240 nan 0.000 0.495 271 S N 2.474 118.171 115.700 -0.006 0.000 2.539 271 S HA 0.142 4.612 4.470 -0.000 0.000 0.221 271 S C 0.319 174.937 174.600 0.030 0.000 0.987 271 S CA -0.457 57.746 58.200 0.005 0.000 0.929 271 S CB 0.036 63.243 63.200 0.012 0.000 0.832 271 S HN 0.805 nan 8.310 nan 0.000 0.492 272 D N 2.735 123.151 120.400 0.025 0.000 2.401 272 D HA -0.015 4.625 4.640 -0.000 0.000 0.254 272 D C 1.164 177.513 176.300 0.082 0.000 1.192 272 D CA 0.154 54.181 54.000 0.045 0.000 0.885 272 D CB 0.735 41.553 40.800 0.029 0.000 1.147 272 D HN 0.035 nan 8.370 nan 0.000 0.478 273 K N 4.223 124.700 120.400 0.128 0.000 2.148 273 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 273 K C 0.624 177.358 176.600 0.223 0.000 1.050 273 K CA 1.097 57.534 56.287 0.250 0.000 0.942 273 K CB 0.121 32.747 32.500 0.210 0.000 0.724 273 K HN 0.520 nan 8.250 nan 0.000 0.446 274 D N 0.673 121.143 120.400 0.117 0.000 2.183 274 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 274 D C 2.096 178.445 176.300 0.081 0.000 0.969 274 D CA 0.925 54.980 54.000 0.091 0.000 0.842 274 D CB 0.043 40.873 40.800 0.051 0.000 0.957 274 D HN 0.301 nan 8.370 nan 0.000 0.484 275 I N 1.258 121.864 120.570 0.060 0.000 2.353 275 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 275 I C 2.363 178.497 176.117 0.028 0.000 1.119 275 I CA 0.922 62.243 61.300 0.034 0.000 1.417 275 I CB -0.073 37.936 38.000 0.015 0.000 1.078 275 I HN -0.135 nan 8.210 nan 0.000 0.421 276 K N 0.413 120.830 120.400 0.029 0.000 2.057 276 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 276 K C 2.106 178.724 176.600 0.030 0.000 1.049 276 K CA 1.259 57.518 56.287 -0.045 0.000 0.931 276 K CB -0.311 32.063 32.500 -0.209 0.000 0.714 276 K HN 0.145 nan 8.250 nan 0.000 0.440 277 L N 2.079 123.412 121.223 0.182 0.000 2.141 277 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 277 L C 2.267 179.204 176.870 0.111 0.000 1.094 277 L CA 1.693 56.657 54.840 0.206 0.000 0.763 277 L CB -0.387 41.801 42.059 0.215 0.000 0.908 277 L HN 0.040 nan 8.230 nan 0.000 0.437 278 K N -0.747 119.702 120.400 0.081 0.000 2.009 278 K HA -0.250 4.069 4.320 -0.000 0.000 0.210 278 K C 2.142 178.770 176.600 0.048 0.000 1.049 278 K CA 2.057 58.381 56.287 0.062 0.000 0.929 278 K CB -0.441 32.084 32.500 0.042 0.000 0.714 278 K HN 0.298 nan 8.250 nan 0.000 0.440 279 L N 1.752 122.987 121.223 0.020 0.000 2.012 279 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 279 L C 2.038 178.904 176.870 -0.007 0.000 1.073 279 L CA 1.623 56.460 54.840 -0.005 0.000 0.748 279 L CB -0.393 41.645 42.059 -0.034 0.000 0.891 279 L HN 0.305 nan 8.230 nan 0.000 0.431 280 I N -0.801 119.768 120.570 -0.002 0.000 2.226 280 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 280 I C 2.392 178.506 176.117 -0.006 0.000 1.100 280 I CA 0.865 62.157 61.300 -0.014 0.000 1.374 280 I CB -0.424 37.582 38.000 0.011 0.000 1.057 280 I HN 0.369 nan 8.210 nan 0.000 0.413 281 Q N 0.417 120.253 119.800 0.059 0.000 2.167 281 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 281 Q C 2.303 178.393 176.000 0.149 0.000 0.970 281 Q CA 1.413 57.299 55.803 0.138 0.000 0.855 281 Q CB -0.252 28.645 28.738 0.265 0.000 0.911 281 Q HN 0.581 nan 8.270 nan 0.000 0.438 282 I N 0.461 121.083 120.570 0.086 0.000 2.226 282 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 282 I C 2.155 178.270 176.117 -0.003 0.000 1.100 282 I CA 0.919 62.256 61.300 0.062 0.000 1.374 282 I CB -0.247 37.770 38.000 0.029 0.000 1.057 282 I HN 0.138 nan 8.210 nan 0.000 0.413 283 L N 0.099 121.296 121.223 -0.043 0.000 2.093 283 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 283 L C 2.571 179.356 176.870 -0.141 0.000 1.085 283 L CA 1.202 55.990 54.840 -0.086 0.000 0.755 283 L CB -0.637 41.380 42.059 -0.071 0.000 0.904 283 L HN 0.250 nan 8.230 nan 0.000 0.435 284 E N 0.630 120.707 120.200 -0.206 0.000 2.072 284 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 284 E C 1.808 178.093 176.600 -0.524 0.000 0.985 284 E CA 1.751 57.898 56.400 -0.422 0.000 0.801 284 E CB -0.108 29.194 29.700 -0.665 0.000 0.750 284 E HN 0.438 nan 8.360 nan 0.000 0.452 285 F N -1.040 118.894 119.950 -0.027 0.000 2.653 285 F HA 0.250 4.777 4.527 -0.000 0.000 0.288 285 F C 1.836 177.618 175.800 -0.030 0.000 1.121 285 F CA 0.429 58.417 58.000 -0.020 0.000 1.384 285 F CB 0.273 39.270 39.000 -0.005 0.000 1.115 285 F HN 0.055 nan 8.300 nan 0.000 0.599 286 D N -0.289 120.178 120.400 0.111 0.000 2.269 286 D HA -0.097 4.543 4.640 -0.000 0.000 0.220 286 D C 2.067 178.301 176.300 -0.109 0.000 0.962 286 D CA 1.662 55.700 54.000 0.062 0.000 0.884 286 D CB 0.086 40.932 40.800 0.077 0.000 1.023 286 D HN 0.117 nan 8.370 nan 0.000 0.484 287 T N -3.006 111.378 114.554 -0.284 0.000 3.022 287 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 287 T C 0.801 175.108 174.700 -0.654 0.000 1.060 287 T CA 0.232 61.824 62.100 -0.846 0.000 1.013 287 T CB -0.470 68.041 68.868 -0.596 0.000 0.982 287 T HN 0.331 nan 8.240 nan 0.000 0.508 288 N N 0.358 118.881 118.700 -0.294 0.000 2.725 288 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 288 N C 0.580 176.007 175.510 -0.139 0.000 1.103 288 N CA 0.363 53.313 53.050 -0.167 0.000 0.707 288 N CB -1.014 37.415 38.487 -0.097 0.000 1.043 288 N HN 0.415 nan 8.380 nan 0.000 0.553 289 S N -0.250 115.365 115.700 -0.142 0.000 2.419 289 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 289 S C 1.809 176.377 174.600 -0.052 0.000 1.016 289 S CA 0.642 58.751 58.200 -0.152 0.000 0.974 289 S CB 0.139 63.341 63.200 0.002 0.000 0.786 289 S HN 0.352 nan 8.310 nan 0.000 0.492 290 L N 0.792 122.011 121.223 -0.007 0.000 2.044 290 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 290 L C 2.823 179.796 176.870 0.172 0.000 1.075 290 L CA 1.148 56.063 54.840 0.125 0.000 0.747 290 L CB -0.764 41.313 42.059 0.031 0.000 0.903 290 L HN 0.312 nan 8.230 nan 0.000 0.435 291 A N -0.547 122.305 122.820 0.054 0.000 1.902 291 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 291 A C 2.204 179.792 177.584 0.008 0.000 1.181 291 A CA 1.451 53.504 52.037 0.027 0.000 0.623 291 A CB -0.879 18.123 19.000 0.004 0.000 0.818 291 A HN 0.471 nan 8.150 nan 0.000 0.443 292 Y N 1.180 121.400 120.300 -0.133 0.000 2.224 292 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 292 Y C 2.572 178.443 175.900 -0.048 0.000 1.146 292 Y CA 2.294 60.296 58.100 -0.162 0.000 1.182 292 Y CB -0.482 37.662 38.460 -0.528 0.000 0.983 292 Y HN 0.304 nan 8.280 nan 0.000 0.524 293 T N 0.312 114.954 114.554 0.145 0.000 2.812 293 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 293 T C 1.856 176.427 174.700 -0.215 0.000 1.042 293 T CA 1.477 63.654 62.100 0.128 0.000 1.140 293 T CB -0.220 68.812 68.868 0.273 0.000 0.870 293 T HN 0.262 nan 8.240 nan 0.000 0.445 294 K N 1.536 121.718 120.400 -0.364 0.000 2.063 294 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 294 K C 2.345 178.758 176.600 -0.311 0.000 1.048 294 K CA 1.438 57.377 56.287 -0.579 0.000 0.928 294 K CB -0.211 32.059 32.500 -0.384 0.000 0.713 294 K HN 0.290 nan 8.250 nan 0.000 0.442 295 N N 0.246 118.818 118.700 -0.213 0.000 2.084 295 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 295 N C 1.926 177.312 175.510 -0.208 0.000 1.030 295 N CA 1.322 54.257 53.050 -0.191 0.000 0.849 295 N CB -0.339 38.041 38.487 -0.180 0.000 1.012 295 N HN 0.211 nan 8.380 nan 0.000 0.423 296 F N 1.708 121.419 119.950 -0.399 0.000 2.091 296 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 296 F C 2.364 177.978 175.800 -0.310 0.000 1.103 296 F CA 1.369 59.150 58.000 -0.364 0.000 1.228 296 F CB -0.200 38.582 39.000 -0.364 0.000 0.984 296 F HN 0.027 nan 8.300 nan 0.000 0.477 297 I N 0.118 120.592 120.570 -0.160 0.000 2.163 297 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 297 I C 2.019 178.003 176.117 -0.223 0.000 1.085 297 I CA 1.412 62.584 61.300 -0.213 0.000 1.347 297 I CB -0.635 37.206 38.000 -0.265 0.000 1.044 297 I HN 0.168 nan 8.210 nan 0.000 0.408 298 N N 0.579 119.150 118.700 -0.215 0.000 2.166 298 N HA -0.197 4.542 4.740 -0.000 0.000 0.186 298 N C 1.842 177.237 175.510 -0.191 0.000 1.019 298 N CA 1.182 54.127 53.050 -0.175 0.000 0.856 298 N CB -0.303 38.094 38.487 -0.151 0.000 0.993 298 N HN 0.479 nan 8.380 nan 0.000 0.426 299 Q N 0.219 119.864 119.800 -0.258 0.000 2.119 299 Q HA 0.012 4.351 4.340 -0.000 0.000 0.201 299 Q C 2.110 177.936 176.000 -0.290 0.000 0.972 299 Q CA 0.797 56.431 55.803 -0.282 0.000 0.847 299 Q CB -0.036 28.472 28.738 -0.384 0.000 0.903 299 Q HN 0.363 nan 8.270 nan 0.000 0.433 300 L N -0.492 120.522 121.223 -0.349 0.000 2.056 300 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 300 L C 2.301 179.069 176.870 -0.169 0.000 1.078 300 L CA 0.666 55.342 54.840 -0.272 0.000 0.749 300 L CB -0.436 41.465 42.059 -0.262 0.000 0.901 300 L HN 0.075 nan 8.230 nan 0.000 0.433 301 V N 0.212 120.036 119.914 -0.150 0.000 2.407 301 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 301 V C 2.137 178.189 176.094 -0.070 0.000 1.055 301 V CA 1.625 63.869 62.300 -0.093 0.000 1.049 301 V CB -0.676 31.099 31.823 -0.080 0.000 0.662 301 V HN 0.494 nan 8.190 nan 0.000 0.455 302 N N -0.211 118.434 118.700 -0.091 0.000 2.381 302 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 302 N C 1.716 177.192 175.510 -0.057 0.000 1.025 302 N CA 1.161 54.169 53.050 -0.069 0.000 0.888 302 N CB -0.295 38.144 38.487 -0.081 0.000 0.965 302 N HN 0.461 nan 8.380 nan 0.000 0.438 303 M N -0.379 119.178 119.600 -0.072 0.000 2.279 303 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 303 M C 1.145 177.437 176.300 -0.012 0.000 1.062 303 M CA 1.126 56.396 55.300 -0.050 0.000 1.099 303 M CB -0.055 32.505 32.600 -0.067 0.000 1.394 303 M HN 0.035 nan 8.290 nan 0.000 0.426 304 I N -0.234 120.338 120.570 0.004 0.000 2.429 304 I HA -0.122 4.048 4.170 -0.000 0.000 0.247 304 I C 2.143 178.277 176.117 0.028 0.000 1.099 304 I CA 1.265 62.597 61.300 0.053 0.000 1.422 304 I CB -0.475 37.596 38.000 0.118 0.000 1.112 304 I HN 0.062 nan 8.210 nan 0.000 0.430 305 K N 0.686 121.092 120.400 0.009 0.000 2.152 305 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 305 K C 0.654 177.249 176.600 -0.007 0.000 1.048 305 K CA 1.124 57.411 56.287 0.000 0.000 0.933 305 K CB -0.188 32.305 32.500 -0.011 0.000 0.721 305 K HN 0.289 nan 8.250 nan 0.000 0.447 306 N N 1.250 119.942 118.700 -0.012 0.000 2.279 306 N HA -0.013 4.727 4.740 -0.000 0.000 0.226 306 N C -0.263 175.242 175.510 -0.010 0.000 1.126 306 N CA 0.157 53.199 53.050 -0.015 0.000 0.846 306 N CB 0.218 38.691 38.487 -0.023 0.000 1.050 306 N HN 0.194 nan 8.380 nan 0.000 0.502 307 D N 0.000 120.398 120.400 -0.003 0.000 6.856 307 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 307 D CA 0.000 54.000 54.000 0.000 0.000 0.868 307 D CB 0.000 40.808 40.800 0.013 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683