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 2wqo_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXXGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRXX XXXXXXXXXL KPANVFLDGK DATA SEQUENCE QNVKLGDXXX XXXXXXXXXX XXXXXGTPYY MSPEQMNRXX XNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.697 174.600 0.162 0.000 1.055 3 S CA 0.000 58.294 58.200 0.156 0.000 1.107 3 S CB 0.000 63.270 63.200 0.117 0.000 0.593 4 R N 0.186 120.786 120.500 0.167 0.000 2.795 4 R HA 0.727 5.070 4.340 0.005 0.000 0.275 4 R C 1.220 177.649 176.300 0.214 0.000 0.981 4 R CA -0.261 55.927 56.100 0.147 0.000 0.917 4 R CB 0.964 31.316 30.300 0.086 0.000 1.202 4 R HN 0.115 nan 8.270 nan 0.000 0.469 5 A N 1.430 124.325 122.820 0.125 0.000 2.032 5 A HA -0.213 4.109 4.320 0.005 0.000 0.221 5 A C 1.312 179.054 177.584 0.263 0.000 1.165 5 A CA 1.715 53.825 52.037 0.121 0.000 0.645 5 A CB -0.362 18.474 19.000 -0.274 0.000 0.807 5 A HN 0.809 nan 8.150 nan 0.000 0.453 6 E N 0.497 120.781 120.200 0.140 0.000 2.418 6 E HA -0.080 4.273 4.350 0.005 0.000 0.197 6 E C 0.841 177.463 176.600 0.036 0.000 1.026 6 E CA 0.874 57.326 56.400 0.087 0.000 0.862 6 E CB -0.109 29.619 29.700 0.046 0.000 0.799 6 E HN 0.552 nan 8.360 nan 0.000 0.518 7 D N -0.457 119.947 120.400 0.006 0.000 2.363 7 D HA -0.061 4.582 4.640 0.005 0.000 0.220 7 D C -0.322 175.708 176.300 -0.450 0.000 0.994 7 D CA 0.758 54.607 54.000 -0.252 0.000 0.890 7 D CB 0.148 40.711 40.800 -0.396 0.000 0.906 7 D HN 0.239 nan 8.370 nan 0.000 0.530 8 Y N 0.443 120.710 120.300 -0.055 0.000 2.485 8 Y HA 0.384 4.937 4.550 0.004 0.000 0.345 8 Y C 0.257 176.051 175.900 -0.177 0.000 0.998 8 Y CA -1.118 56.879 58.100 -0.172 0.000 1.059 8 Y CB 1.389 39.645 38.460 -0.339 0.000 1.234 8 Y HN -0.327 nan 8.280 nan 0.000 0.461 9 E N 1.346 121.506 120.200 -0.066 0.000 2.166 9 E HA 0.465 4.817 4.350 0.005 0.000 0.275 9 E C -1.144 175.339 176.600 -0.195 0.000 0.941 9 E CA -0.924 55.421 56.400 -0.091 0.000 0.784 9 E CB 1.974 31.629 29.700 -0.075 0.000 1.115 9 E HN 0.284 nan 8.360 nan 0.000 0.399 10 V N 4.967 124.783 119.914 -0.163 0.000 2.572 10 V HA -0.041 4.082 4.120 0.005 0.000 0.291 10 V C 1.175 177.174 176.094 -0.157 0.000 1.039 10 V CA 0.420 62.594 62.300 -0.209 0.000 1.055 10 V CB 0.382 32.183 31.823 -0.036 0.000 0.969 10 V HN 0.738 nan 8.190 nan 0.000 0.482 11 L N 4.984 126.057 121.223 -0.251 0.000 2.221 11 L HA 0.243 4.586 4.340 0.005 0.000 0.202 11 L C 0.309 177.160 176.870 -0.032 0.000 1.074 11 L CA 0.706 55.435 54.840 -0.186 0.000 0.795 11 L CB -0.030 41.829 42.059 -0.333 0.000 0.960 11 L HN 0.846 nan 8.230 nan 0.000 0.458 12 Y N -4.243 116.018 120.300 -0.065 0.000 2.765 12 Y HA 0.332 4.885 4.550 0.005 0.000 0.350 12 Y C -0.833 175.068 175.900 0.002 0.000 1.196 12 Y CA -1.655 56.435 58.100 -0.018 0.000 1.119 12 Y CB 0.057 38.511 38.460 -0.011 0.000 1.368 12 Y HN -0.341 nan 8.280 nan 0.000 0.463 13 T N 2.807 117.541 114.554 0.300 0.000 2.832 13 T HA 0.395 4.748 4.350 0.005 0.000 0.296 13 T C 1.171 176.048 174.700 0.294 0.000 0.968 13 T CA -0.208 62.024 62.100 0.219 0.000 1.107 13 T CB 0.618 69.590 68.868 0.174 0.000 0.916 13 T HN 0.669 nan 8.240 nan 0.000 0.517 14 I N 1.563 122.263 120.570 0.216 0.000 2.296 14 I HA 0.251 4.423 4.170 0.005 0.000 0.242 14 I C 1.473 177.698 176.117 0.179 0.000 1.087 14 I CA 0.487 61.927 61.300 0.233 0.000 1.393 14 I CB 0.031 38.148 38.000 0.195 0.000 1.093 14 I HN 0.690 nan 8.210 nan 0.000 0.421 15 G N -0.751 108.140 108.800 0.152 0.000 2.677 15 G HA2 0.582 4.545 3.960 0.005 0.000 0.291 15 G HA3 0.582 4.545 3.960 0.005 0.000 0.291 15 G C -1.174 173.792 174.900 0.110 0.000 1.435 15 G CA -0.237 44.938 45.100 0.126 0.000 0.826 15 G HN -0.084 nan 8.290 nan 0.000 0.491 21 R N -1.292 119.225 120.500 0.028 0.000 2.668 21 R HA 0.644 4.986 4.340 0.005 0.000 0.272 21 R C -1.744 174.632 176.300 0.127 0.000 1.019 21 R CA -0.486 55.660 56.100 0.076 0.000 0.894 21 R CB 1.675 32.021 30.300 0.077 0.000 1.228 21 R HN 0.711 nan 8.270 nan 0.000 0.460 22 C N 2.455 121.847 119.300 0.154 0.000 2.417 22 C HA 0.575 5.037 4.460 0.005 0.000 0.324 22 C C -0.885 174.217 174.990 0.188 0.000 1.240 22 C CA -0.487 58.645 59.018 0.190 0.000 1.632 22 C CB 1.589 29.415 27.740 0.143 0.000 2.241 22 C HN 0.756 nan 8.230 nan 0.000 0.499 23 Q N 1.256 121.174 119.800 0.196 0.000 2.359 23 Q HA 0.386 4.729 4.340 0.005 0.000 0.274 23 Q C -1.062 174.808 176.000 -0.217 0.000 1.074 23 Q CA -0.666 55.154 55.803 0.029 0.000 0.810 23 Q CB 2.660 31.473 28.738 0.126 0.000 1.342 23 Q HN 0.620 nan 8.270 nan 0.000 0.427 24 K N 3.459 123.627 120.400 -0.386 0.000 2.339 24 K HA 0.419 4.741 4.320 0.005 0.000 0.286 24 K C -0.565 175.666 176.600 -0.616 0.000 1.050 24 K CA -0.087 55.848 56.287 -0.587 0.000 0.956 24 K CB 0.410 32.353 32.500 -0.928 0.000 0.990 24 K HN 0.616 nan 8.250 nan 0.000 0.475 25 I N 0.220 120.435 120.570 -0.592 0.000 3.042 25 I HA 0.577 4.750 4.170 0.005 0.000 0.310 25 I C -1.159 174.737 176.117 -0.368 0.000 1.117 25 I CA -1.264 59.691 61.300 -0.576 0.000 1.003 25 I CB 2.164 39.598 38.000 -0.944 0.000 1.228 25 I HN 0.541 nan 8.210 nan 0.000 0.443 26 R N 3.133 123.483 120.500 -0.250 0.000 2.513 26 R HA 0.443 4.786 4.340 0.005 0.000 0.301 26 R C -0.967 175.290 176.300 -0.071 0.000 0.968 26 R CA -0.803 55.209 56.100 -0.148 0.000 0.872 26 R CB 1.990 32.202 30.300 -0.147 0.000 1.177 26 R HN 0.859 nan 8.270 nan 0.000 0.444 27 R N 3.642 124.113 120.500 -0.049 0.000 2.347 27 R HA 0.060 4.403 4.340 0.005 0.000 0.304 27 R C 0.525 176.701 176.300 -0.206 0.000 1.072 27 R CA 0.182 56.164 56.100 -0.197 0.000 0.980 27 R CB 0.776 30.969 30.300 -0.179 0.000 0.986 27 R HN 0.659 nan 8.270 nan 0.000 0.448 28 K N 1.244 121.493 120.400 -0.253 0.000 2.057 28 K HA -0.158 4.165 4.320 0.005 0.000 0.207 28 K C 1.995 178.511 176.600 -0.140 0.000 1.049 28 K CA 2.011 58.197 56.287 -0.167 0.000 0.931 28 K CB 0.032 32.438 32.500 -0.157 0.000 0.714 28 K HN 0.738 nan 8.250 nan 0.000 0.440 29 S N 1.474 117.074 115.700 -0.165 0.000 2.383 29 S HA -0.172 4.301 4.470 0.005 0.000 0.229 29 S C 1.298 175.841 174.600 -0.095 0.000 1.030 29 S CA 1.787 59.913 58.200 -0.122 0.000 1.002 29 S CB -0.199 62.923 63.200 -0.130 0.000 0.829 29 S HN 0.454 nan 8.310 nan 0.000 0.467 30 D N -1.690 118.650 120.400 -0.100 0.000 2.516 30 D HA 0.227 4.870 4.640 0.005 0.000 0.241 30 D C 1.201 177.460 176.300 -0.069 0.000 1.246 30 D CA 0.438 54.392 54.000 -0.076 0.000 0.808 30 D CB -0.408 40.348 40.800 -0.072 0.000 1.147 30 D HN 0.639 nan 8.370 nan 0.000 0.527 31 G N 1.478 110.229 108.800 -0.081 0.000 2.155 31 G HA2 -0.368 3.595 3.960 0.005 0.000 0.257 31 G HA3 -0.368 3.595 3.960 0.005 0.000 0.257 31 G C 0.208 175.066 174.900 -0.069 0.000 0.983 31 G CA 0.447 45.503 45.100 -0.073 0.000 0.676 31 G HN 0.601 nan 8.290 nan 0.000 0.528 32 K N 0.963 121.321 120.400 -0.071 0.000 2.412 32 K HA 0.361 4.683 4.320 0.005 0.000 0.284 32 K C 0.990 177.551 176.600 -0.065 0.000 1.046 32 K CA -0.501 55.750 56.287 -0.060 0.000 0.999 32 K CB 0.088 32.545 32.500 -0.072 0.000 0.941 32 K HN 0.100 nan 8.250 nan 0.000 0.474 33 I N 6.962 127.493 120.570 -0.065 0.000 2.471 33 I HA 0.131 4.304 4.170 0.005 0.000 0.286 33 I C 0.338 176.411 176.117 -0.072 0.000 1.079 33 I CA 0.163 61.390 61.300 -0.122 0.000 1.398 33 I CB -0.350 37.563 38.000 -0.145 0.000 1.403 33 I HN 0.673 nan 8.210 nan 0.000 0.530 34 L N 6.332 127.471 121.223 -0.140 0.000 2.251 34 L HA 0.761 5.104 4.340 0.005 0.000 0.244 34 L C -0.408 176.369 176.870 -0.155 0.000 1.095 34 L CA -1.008 53.798 54.840 -0.057 0.000 0.910 34 L CB 2.196 44.230 42.059 -0.041 0.000 1.516 34 L HN 0.390 nan 8.230 nan 0.000 0.429 35 V N -1.702 118.168 119.914 -0.074 0.000 3.078 35 V HA 0.779 4.902 4.120 0.005 0.000 0.311 35 V C -2.158 173.933 176.094 -0.005 0.000 1.138 35 V CA -0.323 61.908 62.300 -0.115 0.000 1.007 35 V CB 2.302 34.123 31.823 -0.003 0.000 1.045 35 V HN 0.805 nan 8.190 nan 0.000 0.432 36 W N 2.364 123.636 121.300 -0.047 0.000 2.950 36 W HA 0.815 5.477 4.660 0.004 0.000 0.340 36 W C -1.086 175.464 176.519 0.052 0.000 1.139 36 W CA -2.056 55.293 57.345 0.007 0.000 1.188 36 W CB 1.292 30.757 29.460 0.007 0.000 1.426 36 W HN 0.876 nan 8.180 nan 0.000 0.531 37 K N 1.647 122.248 120.400 0.334 0.000 2.206 37 K HA 0.377 4.700 4.320 0.005 0.000 0.264 37 K C -0.710 175.891 176.600 0.002 0.000 0.967 37 K CA -0.306 56.085 56.287 0.172 0.000 0.844 37 K CB 1.276 33.854 32.500 0.131 0.000 1.099 37 K HN 0.627 nan 8.250 nan 0.000 0.441 38 E N 4.419 124.565 120.200 -0.090 0.000 2.109 38 E HA 0.211 4.564 4.350 0.005 0.000 0.278 38 E C -0.985 175.471 176.600 -0.241 0.000 0.954 38 E CA -0.861 55.328 56.400 -0.351 0.000 0.779 38 E CB 1.053 30.541 29.700 -0.352 0.000 1.093 38 E HN 0.233 nan 8.360 nan 0.000 0.401 39 L N 3.084 124.153 121.223 -0.258 0.000 2.305 39 L HA 0.264 4.607 4.340 0.005 0.000 0.284 39 L C -0.098 176.659 176.870 -0.190 0.000 1.013 39 L CA -0.729 54.022 54.840 -0.149 0.000 0.819 39 L CB 0.999 43.022 42.059 -0.061 0.000 1.227 39 L HN 0.485 nan 8.230 nan 0.000 0.417 40 D N 2.539 122.828 120.400 -0.185 0.000 2.352 40 D HA 0.061 4.704 4.640 0.005 0.000 0.245 40 D C 0.568 176.766 176.300 -0.171 0.000 1.224 40 D CA -0.145 53.700 54.000 -0.259 0.000 0.879 40 D CB 0.681 41.356 40.800 -0.208 0.000 1.057 40 D HN 0.447 nan 8.370 nan 0.000 0.491 41 Y N 1.632 121.874 120.300 -0.097 0.000 2.466 41 Y HA 0.360 4.913 4.550 0.006 0.000 0.272 41 Y C 1.884 177.751 175.900 -0.054 0.000 1.169 41 Y CA -0.189 57.869 58.100 -0.070 0.000 1.285 41 Y CB -0.333 38.085 38.460 -0.069 0.000 1.078 41 Y HN 0.280 nan 8.280 nan 0.000 0.523 42 G N 0.016 108.647 108.800 -0.282 0.000 2.516 42 G HA2 -0.254 3.709 3.960 0.005 0.000 0.221 42 G HA3 -0.254 3.709 3.960 0.005 0.000 0.221 42 G C 1.463 176.349 174.900 -0.024 0.000 1.107 42 G CA 1.153 46.162 45.100 -0.153 0.000 0.747 42 G HN 0.439 nan 8.290 nan 0.000 0.567 43 S N -0.417 115.275 115.700 -0.014 0.000 2.568 43 S HA 0.444 4.917 4.470 0.005 0.000 0.232 43 S C 0.751 175.365 174.600 0.023 0.000 0.975 43 S CA -0.459 57.741 58.200 -0.000 0.000 0.949 43 S CB -0.178 63.011 63.200 -0.017 0.000 0.829 43 S HN 0.239 nan 8.310 nan 0.000 0.479 44 M N 1.988 121.623 119.600 0.059 0.000 2.478 44 M HA 0.293 4.776 4.480 0.005 0.000 0.327 44 M C 0.680 177.005 176.300 0.043 0.000 1.187 44 M CA -0.518 54.815 55.300 0.054 0.000 1.022 44 M CB 1.636 34.283 32.600 0.078 0.000 1.629 44 M HN 0.210 nan 8.290 nan 0.000 0.461 45 T N -2.115 112.451 114.554 0.020 0.000 2.754 45 T HA 0.195 4.547 4.350 0.005 0.000 0.286 45 T C 0.781 175.480 174.700 -0.002 0.000 0.997 45 T CA -0.486 61.619 62.100 0.009 0.000 0.982 45 T CB 0.812 69.681 68.868 0.002 0.000 1.027 45 T HN 0.734 nan 8.240 nan 0.000 0.529 46 E N 0.252 120.447 120.200 -0.009 0.000 2.150 46 E HA -0.056 4.297 4.350 0.005 0.000 0.193 46 E C 2.383 178.966 176.600 -0.029 0.000 0.985 46 E CA 0.974 57.360 56.400 -0.024 0.000 0.814 46 E CB -0.323 29.364 29.700 -0.021 0.000 0.752 46 E HN 0.778 nan 8.360 nan 0.000 0.466 47 A N 1.300 124.108 122.820 -0.020 0.000 1.929 47 A HA -0.185 4.138 4.320 0.005 0.000 0.216 47 A C 1.864 179.434 177.584 -0.023 0.000 1.176 47 A CA 1.082 53.106 52.037 -0.021 0.000 0.628 47 A CB -0.242 18.749 19.000 -0.015 0.000 0.816 47 A HN 0.135 nan 8.150 nan 0.000 0.444 48 E N 0.030 120.219 120.200 -0.018 0.000 2.110 48 E HA -0.171 4.182 4.350 0.005 0.000 0.193 48 E C 1.898 178.481 176.600 -0.028 0.000 0.988 48 E CA 1.209 57.600 56.400 -0.016 0.000 0.804 48 E CB -0.139 29.559 29.700 -0.003 0.000 0.745 48 E HN 0.561 nan 8.360 nan 0.000 0.458 49 K N 0.620 120.995 120.400 -0.043 0.000 2.155 49 K HA -0.102 4.221 4.320 0.005 0.000 0.203 49 K C 2.182 178.729 176.600 -0.087 0.000 1.052 49 K CA 0.751 56.987 56.287 -0.085 0.000 0.948 49 K CB 0.017 32.435 32.500 -0.136 0.000 0.728 49 K HN 0.125 nan 8.250 nan 0.000 0.448 50 Q N 0.134 119.896 119.800 -0.064 0.000 2.119 50 Q HA -0.037 4.305 4.340 0.005 0.000 0.201 50 Q C 2.183 178.155 176.000 -0.047 0.000 0.972 50 Q CA 1.021 56.791 55.803 -0.055 0.000 0.847 50 Q CB 0.064 28.777 28.738 -0.042 0.000 0.903 50 Q HN 0.262 nan 8.270 nan 0.000 0.433 51 M N 0.186 119.762 119.600 -0.040 0.000 2.080 51 M HA -0.177 4.306 4.480 0.005 0.000 0.260 51 M C 2.240 178.515 176.300 -0.042 0.000 1.068 51 M CA 1.154 56.432 55.300 -0.035 0.000 1.109 51 M CB -0.550 32.034 32.600 -0.028 0.000 1.342 51 M HN 0.292 nan 8.290 nan 0.000 0.405 52 L N 0.161 121.356 121.223 -0.047 0.000 2.042 52 L HA -0.135 4.207 4.340 0.005 0.000 0.210 52 L C 2.219 179.054 176.870 -0.060 0.000 1.076 52 L CA 1.590 56.399 54.840 -0.051 0.000 0.749 52 L CB -0.854 41.175 42.059 -0.051 0.000 0.893 52 L HN 0.028 nan 8.230 nan 0.000 0.432 53 V N -0.313 119.560 119.914 -0.069 0.000 2.358 53 V HA -0.245 3.878 4.120 0.005 0.000 0.246 53 V C 2.736 178.801 176.094 -0.049 0.000 1.047 53 V CA 1.634 63.896 62.300 -0.064 0.000 1.035 53 V CB -0.742 31.038 31.823 -0.072 0.000 0.658 53 V HN 0.752 nan 8.190 nan 0.000 0.452 54 S N 0.038 115.711 115.700 -0.045 0.000 2.348 54 S HA -0.274 4.198 4.470 0.005 0.000 0.221 54 S C 1.823 176.398 174.600 -0.042 0.000 1.033 54 S CA 1.717 59.895 58.200 -0.037 0.000 1.010 54 S CB -0.609 62.572 63.200 -0.032 0.000 0.891 54 S HN 0.686 nan 8.310 nan 0.000 0.442 55 E N 0.845 121.015 120.200 -0.049 0.000 2.070 55 E HA -0.118 4.235 4.350 0.005 0.000 0.197 55 E C 2.174 178.724 176.600 -0.082 0.000 1.004 55 E CA 1.518 57.882 56.400 -0.061 0.000 0.805 55 E CB -0.462 29.202 29.700 -0.060 0.000 0.744 55 E HN 0.403 nan 8.360 nan 0.000 0.451 56 V N 1.846 121.713 119.914 -0.078 0.000 2.407 56 V HA -0.224 3.898 4.120 0.005 0.000 0.248 56 V C 1.764 177.818 176.094 -0.067 0.000 1.055 56 V CA 1.582 63.830 62.300 -0.088 0.000 1.049 56 V CB -0.459 31.330 31.823 -0.057 0.000 0.662 56 V HN 0.254 nan 8.190 nan 0.000 0.455 57 N N -0.002 118.672 118.700 -0.044 0.000 2.309 57 N HA -0.022 4.721 4.740 0.005 0.000 0.182 57 N C 1.637 177.132 175.510 -0.026 0.000 1.018 57 N CA 1.047 54.082 53.050 -0.025 0.000 0.876 57 N CB -0.197 38.279 38.487 -0.018 0.000 0.972 57 N HN 0.420 nan 8.380 nan 0.000 0.434 58 L N -0.578 120.619 121.223 -0.042 0.000 2.162 58 L HA -0.006 4.337 4.340 0.005 0.000 0.205 58 L C 1.568 178.405 176.870 -0.055 0.000 1.086 58 L CA 0.355 55.172 54.840 -0.039 0.000 0.778 58 L CB -0.354 41.682 42.059 -0.039 0.000 0.928 58 L HN 0.066 nan 8.230 nan 0.000 0.446 59 L N 0.888 122.045 121.223 -0.110 0.000 2.079 59 L HA -0.209 4.134 4.340 0.005 0.000 0.210 59 L C 3.284 180.114 176.870 -0.066 0.000 1.081 59 L CA 2.250 56.977 54.840 -0.188 0.000 0.752 59 L CB -1.434 40.364 42.059 -0.436 0.000 0.896 59 L HN 0.239 nan 8.230 nan 0.000 0.433 60 R N -0.066 120.422 120.500 -0.021 0.000 2.152 60 R HA -0.141 4.202 4.340 0.005 0.000 0.232 60 R C 2.018 178.348 176.300 0.050 0.000 1.117 60 R CA 1.667 57.795 56.100 0.046 0.000 0.981 60 R CB -1.282 29.046 30.300 0.046 0.000 0.870 60 R HN 0.605 nan 8.270 nan 0.000 0.451 61 E N 0.078 120.295 120.200 0.029 0.000 2.158 61 E HA 0.106 4.459 4.350 0.005 0.000 0.191 61 E C 0.179 176.804 176.600 0.043 0.000 0.982 61 E CA -0.036 56.384 56.400 0.033 0.000 0.823 61 E CB -0.001 29.711 29.700 0.020 0.000 0.766 61 E HN 0.451 nan 8.360 nan 0.000 0.468 62 L N 2.671 123.923 121.223 0.047 0.000 2.704 62 L HA 0.010 4.352 4.340 0.005 0.000 0.279 62 L C -0.342 176.575 176.870 0.078 0.000 1.147 62 L CA 0.289 55.166 54.840 0.063 0.000 0.994 62 L CB -0.177 41.923 42.059 0.069 0.000 1.332 62 L HN -0.184 nan 8.230 nan 0.000 0.471 63 K N 3.238 123.683 120.400 0.076 0.000 2.334 63 K HA 0.452 4.775 4.320 0.005 0.000 0.265 63 K C -0.716 175.950 176.600 0.109 0.000 1.039 63 K CA -0.414 55.913 56.287 0.067 0.000 0.920 63 K CB 0.731 33.261 32.500 0.049 0.000 1.160 63 K HN 0.312 nan 8.250 nan 0.000 0.451 64 H N 3.526 122.576 119.070 -0.034 0.000 3.086 64 H HA 0.140 4.699 4.556 0.005 0.000 0.353 64 H C -2.354 172.907 175.328 -0.111 0.000 1.134 64 H CA -1.649 54.361 56.048 -0.063 0.000 1.248 64 H CB 2.266 31.999 29.762 -0.047 0.000 1.878 64 H HN 0.315 nan 8.280 nan 0.000 0.527 65 P HA -0.052 nan 4.420 nan 0.000 0.222 65 P C 0.022 177.227 177.300 -0.159 0.000 1.147 65 P CA 1.001 63.851 63.100 -0.417 0.000 0.790 65 P CB 0.427 31.472 31.700 -1.091 0.000 0.780 66 N N -0.681 118.096 118.700 0.129 0.000 2.238 66 N HA 0.237 4.980 4.740 0.005 0.000 0.222 66 N C 0.038 175.628 175.510 0.132 0.000 1.133 66 N CA -0.140 53.001 53.050 0.151 0.000 0.854 66 N CB 0.241 38.827 38.487 0.164 0.000 1.041 66 N HN 0.163 nan 8.380 nan 0.000 0.510 67 I N 0.791 121.443 120.570 0.138 0.000 2.465 67 I HA 0.244 4.417 4.170 0.005 0.000 0.291 67 I C -0.052 176.075 176.117 0.017 0.000 1.014 67 I CA -1.220 60.127 61.300 0.078 0.000 1.093 67 I CB 2.273 40.319 38.000 0.076 0.000 1.267 67 I HN -0.235 nan 8.210 nan 0.000 0.431 68 V N 5.300 125.205 119.914 -0.015 0.000 2.584 68 V HA -0.088 4.035 4.120 0.005 0.000 0.303 68 V C 0.617 176.457 176.094 -0.424 0.000 1.035 68 V CA 0.305 62.462 62.300 -0.238 0.000 1.172 68 V CB -0.058 31.558 31.823 -0.344 0.000 0.896 68 V HN 0.613 nan 8.190 nan 0.000 0.486 69 R N 5.363 125.584 120.500 -0.464 0.000 2.267 69 R HA 0.234 4.576 4.340 0.005 0.000 0.319 69 R C -1.168 174.644 176.300 -0.814 0.000 1.067 69 R CA -0.061 55.722 56.100 -0.527 0.000 0.936 69 R CB 0.028 29.994 30.300 -0.556 0.000 1.006 69 R HN 0.549 nan 8.270 nan 0.000 0.452 70 Y N 5.434 125.541 120.300 -0.322 0.000 2.404 70 Y HA 0.179 4.732 4.550 0.005 0.000 0.344 70 Y C 0.286 176.078 175.900 -0.180 0.000 0.970 70 Y CA -0.315 57.659 58.100 -0.210 0.000 1.180 70 Y CB 0.598 39.011 38.460 -0.079 0.000 1.138 70 Y HN 0.654 nan 8.280 nan 0.000 0.510 71 Y N 0.208 120.587 120.300 0.132 0.000 2.231 71 Y HA -0.017 4.536 4.550 0.006 0.000 0.294 71 Y C 0.868 176.841 175.900 0.122 0.000 1.120 71 Y CA 0.723 58.888 58.100 0.108 0.000 1.141 71 Y CB 0.604 39.116 38.460 0.086 0.000 1.022 71 Y HN 0.434 nan 8.280 nan 0.000 0.523 72 D N -1.506 119.070 120.400 0.294 0.000 2.599 72 D HA 0.333 4.976 4.640 0.005 0.000 0.252 72 D C -1.529 174.883 176.300 0.186 0.000 1.232 72 D CA -0.891 53.243 54.000 0.223 0.000 0.819 72 D CB 1.411 42.354 40.800 0.239 0.000 1.401 72 D HN 0.068 nan 8.370 nan 0.000 0.429 73 R N 0.953 121.543 120.500 0.149 0.000 2.532 73 R HA 0.770 5.113 4.340 0.005 0.000 0.297 73 R C -0.804 175.573 176.300 0.128 0.000 0.984 73 R CA -0.697 55.479 56.100 0.125 0.000 0.884 73 R CB 1.358 31.706 30.300 0.080 0.000 1.182 73 R HN 0.242 nan 8.270 nan 0.000 0.442 74 I N 3.869 124.529 120.570 0.151 0.000 2.465 74 I HA 0.391 4.563 4.170 0.005 0.000 0.291 74 I C -0.772 175.458 176.117 0.188 0.000 1.014 74 I CA -1.277 60.122 61.300 0.165 0.000 1.093 74 I CB 1.930 40.023 38.000 0.155 0.000 1.267 74 I HN 0.525 nan 8.210 nan 0.000 0.431 75 I N 4.822 125.481 120.570 0.150 0.000 2.354 75 I HA 0.225 4.398 4.170 0.005 0.000 0.292 75 I C -0.309 175.908 176.117 0.168 0.000 0.989 75 I CA -0.031 61.365 61.300 0.160 0.000 1.188 75 I CB 1.297 39.360 38.000 0.105 0.000 1.342 75 I HN 0.432 nan 8.210 nan 0.000 0.457 76 D N 4.397 124.907 120.400 0.183 0.000 2.485 76 D HA 0.255 4.898 4.640 0.005 0.000 0.256 76 D C 1.242 177.602 176.300 0.101 0.000 1.141 76 D CA -0.274 53.811 54.000 0.141 0.000 0.942 76 D CB 0.466 41.377 40.800 0.185 0.000 1.003 76 D HN 0.344 nan 8.370 nan 0.000 0.507 77 R N 1.060 121.633 120.500 0.122 0.000 2.249 77 R HA -0.109 4.234 4.340 0.005 0.000 0.230 77 R C 1.324 177.659 176.300 0.058 0.000 1.121 77 R CA 1.192 57.371 56.100 0.132 0.000 0.997 77 R CB 0.200 30.570 30.300 0.117 0.000 0.867 77 R HN 0.315 nan 8.270 nan 0.000 0.465 78 T N -0.370 114.209 114.554 0.041 0.000 2.788 78 T HA -0.152 4.201 4.350 0.005 0.000 0.268 78 T C 1.734 176.425 174.700 -0.015 0.000 1.044 78 T CA 1.808 63.919 62.100 0.018 0.000 1.139 78 T CB -0.294 68.590 68.868 0.027 0.000 0.867 78 T HN 0.676 nan 8.240 nan 0.000 0.454 79 N N 0.229 118.906 118.700 -0.037 0.000 2.282 79 N HA 0.130 4.873 4.740 0.005 0.000 0.185 79 N C 1.201 176.579 175.510 -0.221 0.000 1.099 79 N CA 1.202 54.194 53.050 -0.096 0.000 0.878 79 N CB -0.295 38.148 38.487 -0.073 0.000 0.993 79 N HN 0.528 nan 8.380 nan 0.000 0.481 80 T N -2.921 111.482 114.554 -0.251 0.000 4.096 80 T HA -0.186 4.167 4.350 0.005 0.000 0.343 80 T C -0.062 173.996 174.700 -1.070 0.000 0.756 80 T CA 1.162 62.849 62.100 -0.688 0.000 1.914 80 T CB -2.855 65.622 68.868 -0.652 0.000 1.873 80 T HN 0.467 nan 8.240 nan 0.000 0.850 81 T N 2.015 116.264 114.554 -0.508 0.000 2.794 81 T HA 0.667 5.020 4.350 0.005 0.000 0.280 81 T C -0.199 174.291 174.700 -0.350 0.000 0.987 81 T CA -0.756 61.040 62.100 -0.507 0.000 0.993 81 T CB 1.425 69.961 68.868 -0.554 0.000 0.939 81 T HN 0.530 nan 8.240 nan 0.000 0.449 82 L N 4.626 125.681 121.223 -0.280 0.000 2.295 82 L HA 0.566 4.909 4.340 0.005 0.000 0.285 82 L C -1.631 174.969 176.870 -0.451 0.000 1.035 82 L CA -0.668 54.082 54.840 -0.150 0.000 0.806 82 L CB 0.398 42.492 42.059 0.059 0.000 1.214 82 L HN 0.584 nan 8.230 nan 0.000 0.426 83 Y N 5.499 125.694 120.300 -0.176 0.000 2.328 83 Y HA 0.549 5.101 4.550 0.004 0.000 0.336 83 Y C -0.388 175.470 175.900 -0.070 0.000 0.960 83 Y CA -0.619 57.311 58.100 -0.283 0.000 1.134 83 Y CB 1.320 39.428 38.460 -0.587 0.000 1.166 83 Y HN 0.407 nan 8.280 nan 0.000 0.464 84 I N 4.351 125.004 120.570 0.137 0.000 2.304 84 I HA 0.260 4.433 4.170 0.005 0.000 0.291 84 I C -0.482 175.797 176.117 0.271 0.000 1.018 84 I CA -0.435 60.982 61.300 0.195 0.000 1.260 84 I CB 0.805 38.913 38.000 0.180 0.000 1.390 84 I HN 0.264 nan 8.210 nan 0.000 0.475 85 V N 7.889 127.955 119.914 0.254 0.000 2.432 85 V HA 0.564 4.687 4.120 0.005 0.000 0.275 85 V C 0.291 176.518 176.094 0.222 0.000 1.043 85 V CA -0.376 62.058 62.300 0.224 0.000 0.925 85 V CB 1.018 32.925 31.823 0.140 0.000 0.985 85 V HN 0.822 nan 8.190 nan 0.000 0.466 86 M N 2.879 122.567 119.600 0.147 0.000 2.664 86 M HA 0.688 5.171 4.480 0.005 0.000 0.279 86 M C -0.442 175.909 176.300 0.086 0.000 1.275 86 M CA -0.925 54.357 55.300 -0.030 0.000 0.829 86 M CB 2.194 34.590 32.600 -0.340 0.000 1.727 86 M HN 0.671 nan 8.290 nan 0.000 0.459 87 E N 0.874 121.064 120.200 -0.018 0.000 2.418 87 E HA 0.058 4.411 4.350 0.005 0.000 0.261 87 E C -1.664 174.977 176.600 0.069 0.000 1.070 87 E CA -0.353 56.137 56.400 0.151 0.000 0.931 87 E CB 0.499 30.238 29.700 0.064 0.000 0.954 87 E HN 0.599 nan 8.360 nan 0.000 0.439 88 Y N 2.133 122.424 120.300 -0.015 0.000 2.326 88 Y HA 0.289 4.842 4.550 0.004 0.000 0.337 88 Y C -1.051 174.835 175.900 -0.023 0.000 1.023 88 Y CA -1.733 56.337 58.100 -0.050 0.000 1.143 88 Y CB 0.930 39.364 38.460 -0.043 0.000 1.183 88 Y HN 0.593 nan 8.280 nan 0.000 0.485 89 C N 7.602 126.584 119.300 -0.530 0.000 2.206 89 C HA 0.179 4.642 4.460 0.005 0.000 0.324 89 C C 1.333 175.910 174.990 -0.688 0.000 1.120 89 C CA -0.498 58.254 59.018 -0.444 0.000 1.546 89 C CB -1.166 26.484 27.740 -0.151 0.000 2.023 89 C HN 0.980 nan 8.230 nan 0.000 0.448 90 E N 1.412 121.145 120.200 -0.778 0.000 2.401 90 E HA -0.096 4.257 4.350 0.005 0.000 0.199 90 E C 1.713 178.209 176.600 -0.173 0.000 1.023 90 E CA 1.331 57.365 56.400 -0.609 0.000 0.859 90 E CB 0.056 29.638 29.700 -0.197 0.000 0.780 90 E HN 0.782 nan 8.360 nan 0.000 0.523 91 G N 0.549 109.288 108.800 -0.103 0.000 2.880 91 G HA2 0.336 4.299 3.960 0.005 0.000 0.209 91 G HA3 0.336 4.299 3.960 0.005 0.000 0.209 91 G C 0.804 175.732 174.900 0.047 0.000 1.157 91 G CA 0.099 45.201 45.100 0.002 0.000 0.779 91 G HN 0.635 nan 8.290 nan 0.000 0.539 92 G N 0.605 109.448 108.800 0.072 0.000 2.632 92 G HA2 -0.009 3.954 3.960 0.005 0.000 0.224 92 G HA3 -0.009 3.954 3.960 0.005 0.000 0.224 92 G C -0.476 174.544 174.900 0.201 0.000 1.341 92 G CA 0.007 45.201 45.100 0.157 0.000 0.880 92 G HN 0.796 nan 8.290 nan 0.000 0.566 93 D N -0.812 119.653 120.400 0.109 0.000 2.440 93 D HA 0.538 5.181 4.640 0.005 0.000 0.258 93 D C 1.755 178.009 176.300 -0.077 0.000 1.092 93 D CA -0.792 53.126 54.000 -0.136 0.000 1.016 93 D CB 0.874 41.469 40.800 -0.341 0.000 1.141 93 D HN 0.421 nan 8.370 nan 0.000 0.552 94 L N 0.004 121.150 121.223 -0.128 0.000 2.156 94 L HA -0.082 4.261 4.340 0.005 0.000 0.208 94 L C 2.441 179.304 176.870 -0.012 0.000 1.095 94 L CA 1.208 56.038 54.840 -0.017 0.000 0.770 94 L CB -0.453 41.592 42.059 -0.023 0.000 0.914 94 L HN 0.615 nan 8.230 nan 0.000 0.439 95 A N -0.458 122.331 122.820 -0.051 0.000 1.908 95 A HA -0.226 4.097 4.320 0.005 0.000 0.218 95 A C 2.463 180.043 177.584 -0.007 0.000 1.181 95 A CA 2.276 54.297 52.037 -0.028 0.000 0.627 95 A CB -0.573 18.404 19.000 -0.038 0.000 0.818 95 A HN 0.412 nan 8.150 nan 0.000 0.445 96 S N -0.582 115.117 115.700 -0.001 0.000 2.383 96 S HA -0.093 4.380 4.470 0.005 0.000 0.227 96 S C 1.867 176.467 174.600 0.001 0.000 1.026 96 S CA 1.228 59.433 58.200 0.009 0.000 0.981 96 S CB -0.413 62.801 63.200 0.024 0.000 0.818 96 S HN 0.346 nan 8.310 nan 0.000 0.472 97 V N 2.183 122.099 119.914 0.003 0.000 2.287 97 V HA -0.179 3.943 4.120 0.005 0.000 0.248 97 V C 2.056 178.148 176.094 -0.005 0.000 1.053 97 V CA 1.591 63.882 62.300 -0.015 0.000 1.027 97 V CB -0.626 31.197 31.823 -0.000 0.000 0.646 97 V HN 0.454 nan 8.190 nan 0.000 0.447 98 I N -0.346 120.236 120.570 0.019 0.000 2.286 98 I HA -0.222 3.951 4.170 0.005 0.000 0.248 98 I C 2.526 178.646 176.117 0.005 0.000 1.115 98 I CA 1.709 63.023 61.300 0.023 0.000 1.392 98 I CB -0.507 37.508 38.000 0.025 0.000 1.065 98 I HN 0.309 nan 8.210 nan 0.000 0.418 99 T N 0.289 114.842 114.554 -0.001 0.000 2.777 99 T HA -0.214 4.138 4.350 0.005 0.000 0.266 99 T C 1.921 176.613 174.700 -0.013 0.000 1.040 99 T CA 1.421 63.518 62.100 -0.006 0.000 1.141 99 T CB -0.128 68.739 68.868 -0.001 0.000 0.868 99 T HN 0.249 nan 8.240 nan 0.000 0.444 100 K N 0.523 120.913 120.400 -0.017 0.000 2.074 100 K HA -0.118 4.204 4.320 0.005 0.000 0.209 100 K C 2.378 178.955 176.600 -0.037 0.000 1.048 100 K CA 1.693 57.964 56.287 -0.027 0.000 0.926 100 K CB -0.587 31.892 32.500 -0.035 0.000 0.713 100 K HN 0.342 nan 8.250 nan 0.000 0.444 101 G N -0.474 108.306 108.800 -0.034 0.000 2.402 101 G HA2 -0.208 3.755 3.960 0.005 0.000 0.216 101 G HA3 -0.208 3.755 3.960 0.005 0.000 0.216 101 G C 1.396 176.257 174.900 -0.066 0.000 1.162 101 G CA 1.267 46.342 45.100 -0.042 0.000 0.777 101 G HN 0.364 nan 8.290 nan 0.000 0.539 102 T N 0.979 115.506 114.554 -0.045 0.000 2.652 102 T HA -0.148 4.205 4.350 0.005 0.000 0.267 102 T C 2.298 176.963 174.700 -0.058 0.000 1.039 102 T CA 1.770 63.838 62.100 -0.053 0.000 1.153 102 T CB -0.172 68.680 68.868 -0.026 0.000 0.863 102 T HN 0.330 nan 8.240 nan 0.000 0.428 103 K N 1.669 122.044 120.400 -0.041 0.000 1.991 103 K HA -0.108 4.215 4.320 0.005 0.000 0.212 103 K C 1.822 178.393 176.600 -0.048 0.000 1.049 103 K CA 1.658 57.923 56.287 -0.036 0.000 0.932 103 K CB -0.347 32.137 32.500 -0.026 0.000 0.717 103 K HN 0.407 nan 8.250 nan 0.000 0.441 104 E N 0.508 120.675 120.200 -0.054 0.000 2.463 104 E HA 0.064 4.417 4.350 0.005 0.000 0.191 104 E C -0.475 176.075 176.600 -0.083 0.000 1.083 104 E CA -0.111 56.254 56.400 -0.059 0.000 0.872 104 E CB -0.004 29.665 29.700 -0.052 0.000 0.966 104 E HN 0.218 nan 8.360 nan 0.000 0.491 105 R N 0.853 121.288 120.500 -0.108 0.000 3.516 105 R HA -0.208 4.135 4.340 0.005 0.000 0.271 105 R C -0.238 175.928 176.300 -0.223 0.000 1.098 105 R CA 0.507 56.508 56.100 -0.164 0.000 0.732 105 R CB -1.393 28.833 30.300 -0.124 0.000 1.152 105 R HN 0.116 nan 8.270 nan 0.000 0.455 106 Q N 0.226 119.901 119.800 -0.207 0.000 2.321 106 Q HA 0.331 4.673 4.340 0.005 0.000 0.270 106 Q C -1.273 174.648 176.000 -0.133 0.000 1.032 106 Q CA -0.645 55.057 55.803 -0.167 0.000 0.784 106 Q CB 1.023 29.712 28.738 -0.082 0.000 1.264 106 Q HN 0.205 nan 8.270 nan 0.000 0.448 107 Y N 2.531 122.826 120.300 -0.008 0.000 2.336 107 Y HA 0.256 4.809 4.550 0.005 0.000 0.331 107 Y C 0.332 176.259 175.900 0.045 0.000 1.211 107 Y CA -0.694 57.424 58.100 0.030 0.000 1.346 107 Y CB 0.837 39.307 38.460 0.016 0.000 1.271 107 Y HN 0.444 nan 8.280 nan 0.000 0.538 108 L N 2.795 124.210 121.223 0.321 0.000 2.426 108 L HA 0.058 4.400 4.340 0.005 0.000 0.271 108 L C -0.136 176.901 176.870 0.279 0.000 1.169 108 L CA -0.488 54.485 54.840 0.222 0.000 0.836 108 L CB 0.130 42.338 42.059 0.248 0.000 1.112 108 L HN 0.583 nan 8.230 nan 0.000 0.465 109 D N 1.742 122.260 120.400 0.197 0.000 2.533 109 D HA -0.099 4.544 4.640 0.005 0.000 0.236 109 D C 1.015 177.499 176.300 0.306 0.000 1.137 109 D CA 0.402 54.525 54.000 0.205 0.000 0.867 109 D CB 0.793 41.697 40.800 0.173 0.000 1.170 109 D HN 0.567 nan 8.370 nan 0.000 0.474 110 E N 2.202 122.574 120.200 0.288 0.000 2.097 110 E HA -0.278 4.074 4.350 0.005 0.000 0.196 110 E C 1.172 177.871 176.600 0.165 0.000 1.000 110 E CA 1.256 57.827 56.400 0.285 0.000 0.804 110 E CB 0.235 30.075 29.700 0.234 0.000 0.740 110 E HN 0.394 nan 8.360 nan 0.000 0.454 111 E N -0.111 120.206 120.200 0.196 0.000 2.097 111 E HA -0.216 4.137 4.350 0.005 0.000 0.196 111 E C 1.867 178.594 176.600 0.211 0.000 1.000 111 E CA 1.094 57.633 56.400 0.233 0.000 0.804 111 E CB -0.432 29.436 29.700 0.280 0.000 0.740 111 E HN 0.383 nan 8.360 nan 0.000 0.454 112 F N 1.302 121.301 119.950 0.081 0.000 2.134 112 F HA -0.187 4.344 4.527 0.006 0.000 0.299 112 F C 2.256 178.049 175.800 -0.010 0.000 1.097 112 F CA 0.940 58.968 58.000 0.047 0.000 1.264 112 F CB -0.277 38.751 39.000 0.047 0.000 1.001 112 F HN -0.212 nan 8.300 nan 0.000 0.479 113 V N 0.850 120.740 119.914 -0.040 0.000 2.407 113 V HA -0.308 3.814 4.120 0.005 0.000 0.248 113 V C 2.494 178.404 176.094 -0.308 0.000 1.055 113 V CA 1.925 64.088 62.300 -0.227 0.000 1.049 113 V CB -0.803 30.915 31.823 -0.174 0.000 0.662 113 V HN 0.380 nan 8.190 nan 0.000 0.455 114 L N -0.737 120.316 121.223 -0.284 0.000 2.093 114 L HA -0.139 4.203 4.340 0.005 0.000 0.208 114 L C 2.795 179.397 176.870 -0.446 0.000 1.085 114 L CA 1.476 56.040 54.840 -0.461 0.000 0.755 114 L CB -0.605 40.971 42.059 -0.806 0.000 0.904 114 L HN 0.226 nan 8.230 nan 0.000 0.435 115 R N -0.408 119.914 120.500 -0.296 0.000 2.083 115 R HA -0.138 4.205 4.340 0.005 0.000 0.237 115 R C 2.261 178.382 176.300 -0.298 0.000 1.137 115 R CA 1.396 57.372 56.100 -0.207 0.000 0.951 115 R CB -0.528 29.701 30.300 -0.119 0.000 0.851 115 R HN 0.194 nan 8.270 nan 0.000 0.434 116 V N 1.511 121.156 119.914 -0.448 0.000 2.343 116 V HA -0.287 3.836 4.120 0.005 0.000 0.247 116 V C 2.415 178.344 176.094 -0.274 0.000 1.051 116 V CA 1.913 63.978 62.300 -0.393 0.000 1.036 116 V CB -0.436 31.090 31.823 -0.495 0.000 0.654 116 V HN 0.377 nan 8.190 nan 0.000 0.451 117 M N -0.142 119.289 119.600 -0.282 0.000 2.080 117 M HA -0.211 4.271 4.480 0.005 0.000 0.260 117 M C 2.194 178.367 176.300 -0.211 0.000 1.068 117 M CA 2.514 57.675 55.300 -0.232 0.000 1.109 117 M CB -0.400 32.054 32.600 -0.242 0.000 1.342 117 M HN 0.376 nan 8.290 nan 0.000 0.405 118 T N 0.636 115.040 114.554 -0.251 0.000 2.674 118 T HA -0.173 4.180 4.350 0.005 0.000 0.265 118 T C 1.756 176.322 174.700 -0.222 0.000 1.039 118 T CA 1.839 63.775 62.100 -0.273 0.000 1.150 118 T CB -0.277 68.357 68.868 -0.391 0.000 0.864 118 T HN 0.562 nan 8.240 nan 0.000 0.427 119 Q N 0.185 119.872 119.800 -0.188 0.000 2.172 119 Q HA 0.130 4.473 4.340 0.005 0.000 0.200 119 Q C 2.400 178.355 176.000 -0.075 0.000 0.964 119 Q CA 0.791 56.534 55.803 -0.099 0.000 0.855 119 Q CB -0.216 28.481 28.738 -0.068 0.000 0.918 119 Q HN 0.441 nan 8.270 nan 0.000 0.444 120 L N 0.071 121.229 121.223 -0.109 0.000 2.156 120 L HA -0.126 4.217 4.340 0.005 0.000 0.208 120 L C 2.168 178.976 176.870 -0.103 0.000 1.095 120 L CA 1.000 55.781 54.840 -0.097 0.000 0.770 120 L CB -0.336 41.660 42.059 -0.106 0.000 0.914 120 L HN 0.266 nan 8.230 nan 0.000 0.439 121 T N 0.161 114.651 114.554 -0.106 0.000 2.777 121 T HA -0.120 4.233 4.350 0.005 0.000 0.266 121 T C 1.963 176.610 174.700 -0.089 0.000 1.040 121 T CA 1.005 63.050 62.100 -0.092 0.000 1.141 121 T CB -0.137 68.683 68.868 -0.080 0.000 0.868 121 T HN 0.177 nan 8.240 nan 0.000 0.444 122 L N 0.822 122.009 121.223 -0.060 0.000 2.093 122 L HA -0.050 4.293 4.340 0.005 0.000 0.208 122 L C 3.011 179.792 176.870 -0.149 0.000 1.085 122 L CA 1.056 55.890 54.840 -0.011 0.000 0.755 122 L CB -0.648 41.483 42.059 0.120 0.000 0.904 122 L HN 0.229 nan 8.230 nan 0.000 0.435 123 A N 0.161 122.879 122.820 -0.170 0.000 1.883 123 A HA -0.194 4.129 4.320 0.005 0.000 0.217 123 A C 2.269 179.666 177.584 -0.312 0.000 1.186 123 A CA 1.567 53.425 52.037 -0.297 0.000 0.624 123 A CB -0.738 18.174 19.000 -0.147 0.000 0.822 123 A HN 0.353 nan 8.150 nan 0.000 0.444 124 L N -0.779 120.281 121.223 -0.271 0.000 2.046 124 L HA -0.204 4.139 4.340 0.005 0.000 0.208 124 L C 2.667 179.179 176.870 -0.595 0.000 1.077 124 L CA 1.931 56.513 54.840 -0.431 0.000 0.747 124 L CB -0.438 41.407 42.059 -0.356 0.000 0.896 124 L HN 0.510 nan 8.230 nan 0.000 0.432 125 K N 0.345 120.548 120.400 -0.329 0.000 2.063 125 K HA -0.286 4.037 4.320 0.005 0.000 0.208 125 K C 2.046 178.550 176.600 -0.160 0.000 1.048 125 K CA 1.942 58.123 56.287 -0.176 0.000 0.928 125 K CB 0.035 32.502 32.500 -0.055 0.000 0.713 125 K HN 0.082 nan 8.250 nan 0.000 0.442 126 E N 0.483 120.538 120.200 -0.242 0.000 2.072 126 E HA -0.145 4.208 4.350 0.005 0.000 0.191 126 E C 1.787 178.295 176.600 -0.153 0.000 0.985 126 E CA 1.656 57.926 56.400 -0.218 0.000 0.801 126 E CB -0.411 28.992 29.700 -0.495 0.000 0.750 126 E HN 0.419 nan 8.360 nan 0.000 0.452 127 C N 0.020 119.195 119.300 -0.208 0.000 2.429 127 C HA -0.073 4.390 4.460 0.005 0.000 0.277 127 C C 2.402 177.396 174.990 0.005 0.000 1.262 127 C CA 1.136 60.085 59.018 -0.115 0.000 1.733 127 C CB -1.450 26.206 27.740 -0.140 0.000 2.010 127 C HN 0.572 nan 8.230 nan 0.000 0.483 128 H N -0.261 118.792 119.070 -0.029 0.000 2.389 128 H HA -0.114 4.442 4.556 0.001 0.000 0.299 128 H C 2.570 177.893 175.328 -0.009 0.000 1.081 128 H CA 0.976 57.015 56.048 -0.014 0.000 1.345 128 H CB -0.103 29.654 29.762 -0.008 0.000 1.393 128 H HN 0.365 nan 8.280 nan 0.000 0.520 129 R N 1.110 121.672 120.500 0.103 0.000 2.105 129 R HA -0.096 4.247 4.340 0.005 0.000 0.239 129 R C 0.626 176.952 176.300 0.044 0.000 1.135 129 R CA 0.671 56.807 56.100 0.060 0.000 0.967 129 R CB 0.192 30.515 30.300 0.038 0.000 0.861 129 R HN 0.175 nan 8.270 nan 0.000 0.442 143 K N 2.260 122.694 120.400 0.056 0.000 2.555 143 K HA 0.769 5.091 4.320 0.005 0.000 0.279 143 K C -2.787 173.792 176.600 -0.034 0.000 0.986 143 K CA -1.718 54.559 56.287 -0.018 0.000 0.880 143 K CB 1.362 33.752 32.500 -0.182 0.000 1.474 143 K HN -0.105 nan 8.250 nan 0.000 0.433 144 P HA -0.180 nan 4.420 nan 0.000 0.218 144 P C 0.940 178.141 177.300 -0.165 0.000 1.148 144 P CA 1.705 64.765 63.100 -0.066 0.000 0.822 144 P CB -0.010 31.674 31.700 -0.026 0.000 0.784 145 A N -0.950 121.784 122.820 -0.142 0.000 2.172 145 A HA -0.101 4.222 4.320 0.005 0.000 0.216 145 A C 1.629 179.050 177.584 -0.270 0.000 1.154 145 A CA 1.157 53.097 52.037 -0.162 0.000 0.701 145 A CB -1.315 17.652 19.000 -0.056 0.000 0.789 145 A HN 0.276 nan 8.150 nan 0.000 0.465 146 N N -0.884 117.665 118.700 -0.251 0.000 2.214 146 N HA 0.247 4.990 4.740 0.005 0.000 0.214 146 N C -1.102 174.203 175.510 -0.341 0.000 1.132 146 N CA -0.180 52.763 53.050 -0.179 0.000 0.856 146 N CB 1.097 39.587 38.487 0.005 0.000 1.020 146 N HN 0.147 nan 8.380 nan 0.000 0.509 147 V N 1.566 121.105 119.914 -0.624 0.000 2.487 147 V HA 0.460 4.583 4.120 0.005 0.000 0.298 147 V C -0.895 174.809 176.094 -0.649 0.000 1.028 147 V CA -0.607 61.435 62.300 -0.431 0.000 0.860 147 V CB 1.038 32.746 31.823 -0.192 0.000 0.991 147 V HN 0.006 nan 8.190 nan 0.000 0.427 148 F N 4.245 124.205 119.950 0.017 0.000 2.561 148 F HA 0.705 5.234 4.527 0.003 0.000 0.321 148 F C -0.139 175.667 175.800 0.010 0.000 1.065 148 F CA -0.875 57.130 58.000 0.010 0.000 0.934 148 F CB 1.805 40.797 39.000 -0.014 0.000 1.215 148 F HN 0.163 nan 8.300 nan 0.000 0.471 149 L N 2.485 123.823 121.223 0.192 0.000 2.322 149 L HA 0.434 4.776 4.340 0.005 0.000 0.281 149 L C -0.471 176.436 176.870 0.063 0.000 1.014 149 L CA -0.960 53.956 54.840 0.128 0.000 0.815 149 L CB 1.331 43.474 42.059 0.141 0.000 1.247 149 L HN 0.628 nan 8.230 nan 0.000 0.421 150 D N 1.928 122.354 120.400 0.044 0.000 2.496 150 D HA 0.137 4.780 4.640 0.005 0.000 0.283 150 D C 1.139 177.443 176.300 0.007 0.000 1.214 150 D CA -0.310 53.684 54.000 -0.010 0.000 1.089 150 D CB 0.675 41.478 40.800 0.005 0.000 1.141 150 D HN 0.488 nan 8.370 nan 0.000 0.580 151 G N -1.672 107.133 108.800 0.009 0.000 2.920 151 G HA2 -0.036 3.926 3.960 0.005 0.000 0.208 151 G HA3 -0.036 3.926 3.960 0.005 0.000 0.208 151 G C 0.586 175.517 174.900 0.052 0.000 1.159 151 G CA -0.079 45.038 45.100 0.029 0.000 0.784 151 G HN 0.427 nan 8.290 nan 0.000 0.535 152 K N -0.033 120.406 120.400 0.065 0.000 2.792 152 K HA 0.275 4.598 4.320 0.005 0.000 0.207 152 K C 0.412 177.073 176.600 0.100 0.000 1.103 152 K CA -0.293 56.041 56.287 0.078 0.000 1.048 152 K CB 0.582 33.134 32.500 0.087 0.000 0.777 152 K HN 0.160 nan 8.250 nan 0.000 0.468 153 Q N -0.269 119.597 119.800 0.110 0.000 2.465 153 Q HA -0.176 4.167 4.340 0.005 0.000 0.248 153 Q C -0.685 175.400 176.000 0.142 0.000 0.819 153 Q CA 0.471 56.365 55.803 0.151 0.000 1.219 153 Q CB -1.473 27.361 28.738 0.159 0.000 1.472 153 Q HN 0.408 nan 8.270 nan 0.000 0.630 154 N N 0.381 119.148 118.700 0.112 0.000 2.508 154 N HA 0.463 5.205 4.740 0.005 0.000 0.285 154 N C -0.268 175.285 175.510 0.072 0.000 1.144 154 N CA -0.234 52.870 53.050 0.089 0.000 0.978 154 N CB 1.512 40.042 38.487 0.071 0.000 1.180 154 N HN -0.082 nan 8.380 nan 0.000 0.484 155 V N 1.498 121.437 119.914 0.041 0.000 2.513 155 V HA 0.425 4.547 4.120 0.005 0.000 0.299 155 V C -0.089 176.029 176.094 0.039 0.000 1.035 155 V CA -0.649 61.666 62.300 0.026 0.000 0.889 155 V CB 1.514 33.306 31.823 -0.053 0.000 0.988 155 V HN 0.519 nan 8.190 nan 0.000 0.440 156 K N 3.638 124.085 120.400 0.080 0.000 2.443 156 K HA 0.577 4.900 4.320 0.005 0.000 0.252 156 K C -1.383 175.309 176.600 0.153 0.000 0.933 156 K CA -0.857 55.490 56.287 0.101 0.000 0.792 156 K CB 2.545 35.101 32.500 0.092 0.000 1.185 156 K HN 0.452 nan 8.250 nan 0.000 0.425 157 L N 2.366 123.654 121.223 0.107 0.000 2.331 157 L HA 0.445 4.788 4.340 0.005 0.000 0.278 157 L C 0.253 177.251 176.870 0.214 0.000 1.106 157 L CA 0.709 55.623 54.840 0.123 0.000 0.824 157 L CB 0.920 43.006 42.059 0.046 0.000 1.142 157 L HN 0.800 nan 8.230 nan 0.000 0.443 158 G N 2.400 111.402 108.800 0.335 0.000 3.008 158 G HA2 0.328 4.291 3.960 0.005 0.000 0.181 158 G HA3 0.328 4.291 3.960 0.005 0.000 0.181 158 G C -0.609 174.484 174.900 0.322 0.000 1.309 158 G CA -0.303 45.024 45.100 0.378 0.000 1.009 158 G HN 0.695 nan 8.290 nan 0.000 0.584 179 T N 3.300 117.768 114.554 -0.142 0.000 2.834 179 T HA 0.418 4.771 4.350 0.005 0.000 0.298 179 T C -1.907 172.584 174.700 -0.349 0.000 0.966 179 T CA -0.714 61.178 62.100 -0.347 0.000 1.141 179 T CB 1.522 69.952 68.868 -0.729 0.000 0.905 179 T HN 0.405 nan 8.240 nan 0.000 0.535 180 P HA 0.176 nan 4.420 nan 0.000 0.225 180 P C 0.114 177.408 177.300 -0.009 0.000 1.813 180 P CA -0.397 62.648 63.100 -0.093 0.000 1.013 180 P CB -0.288 31.379 31.700 -0.054 0.000 1.961 181 Y N 0.024 120.383 120.300 0.098 0.000 2.241 181 Y HA -0.222 4.330 4.550 0.004 0.000 0.286 181 Y C 1.430 177.639 175.900 0.515 0.000 1.166 181 Y CA 1.379 59.632 58.100 0.255 0.000 1.203 181 Y CB -0.439 38.161 38.460 0.233 0.000 0.977 181 Y HN 0.210 nan 8.280 nan 0.000 0.529 182 Y N -1.179 119.290 120.300 0.282 0.000 2.485 182 Y HA 0.179 4.731 4.550 0.003 0.000 0.260 182 Y C 0.740 176.847 175.900 0.345 0.000 1.173 182 Y CA -1.234 57.049 58.100 0.306 0.000 1.252 182 Y CB -0.768 37.812 38.460 0.201 0.000 1.123 182 Y HN 0.034 nan 8.280 nan 0.000 0.524 183 M N 1.723 121.521 119.600 0.330 0.000 2.269 183 M HA 0.085 4.567 4.480 0.005 0.000 0.350 183 M C 0.645 176.871 176.300 -0.124 0.000 1.429 183 M CA 0.141 55.499 55.300 0.097 0.000 1.063 183 M CB 0.369 32.969 32.600 0.000 0.000 1.841 183 M HN 0.261 nan 8.290 nan 0.000 0.455 184 S N 5.525 120.984 115.700 -0.402 0.000 2.592 184 S HA 0.364 4.836 4.470 0.005 0.000 0.271 184 S C -2.075 172.052 174.600 -0.788 0.000 1.326 184 S CA -1.176 56.338 58.200 -1.143 0.000 1.024 184 S CB 0.725 63.438 63.200 -0.811 0.000 0.921 184 S HN 0.616 nan 8.310 nan 0.000 0.527 185 P HA -0.234 nan 4.420 nan 0.000 0.215 185 P C 1.744 178.827 177.300 -0.362 0.000 1.163 185 P CA 1.807 64.567 63.100 -0.567 0.000 0.894 185 P CB -0.088 31.280 31.700 -0.554 0.000 0.791 186 E N -0.108 119.888 120.200 -0.340 0.000 2.072 186 E HA -0.212 4.140 4.350 0.005 0.000 0.191 186 E C 1.547 178.042 176.600 -0.174 0.000 0.985 186 E CA 1.217 57.489 56.400 -0.212 0.000 0.801 186 E CB -1.129 28.468 29.700 -0.171 0.000 0.750 186 E HN 0.324 nan 8.360 nan 0.000 0.452 187 Q N -0.064 119.619 119.800 -0.194 0.000 2.482 187 Q HA 0.105 4.448 4.340 0.005 0.000 0.209 187 Q C 1.807 177.728 176.000 -0.131 0.000 0.961 187 Q CA 0.505 56.226 55.803 -0.136 0.000 0.945 187 Q CB 0.023 28.693 28.738 -0.113 0.000 1.012 187 Q HN 0.406 nan 8.270 nan 0.000 0.515 188 M N -0.104 119.396 119.600 -0.168 0.000 2.509 188 M HA 0.015 4.498 4.480 0.005 0.000 0.250 188 M C 0.477 176.708 176.300 -0.115 0.000 1.132 188 M CA 0.489 55.702 55.300 -0.144 0.000 1.080 188 M CB 0.443 32.931 32.600 -0.186 0.000 1.408 188 M HN -0.002 nan 8.290 nan 0.000 0.484 189 N N 0.742 119.374 118.700 -0.114 0.000 2.531 189 N HA 0.170 4.913 4.740 0.005 0.000 0.223 189 N C 1.022 176.490 175.510 -0.070 0.000 1.023 189 N CA 0.895 53.892 53.050 -0.088 0.000 1.124 189 N CB -0.318 38.115 38.487 -0.089 0.000 1.427 189 N HN 0.259 nan 8.380 nan 0.000 0.558 195 E N 1.148 121.254 120.200 -0.156 0.000 2.268 195 E HA -0.069 4.283 4.350 0.005 0.000 0.195 195 E C 0.749 177.301 176.600 -0.079 0.000 0.995 195 E CA 0.680 56.913 56.400 -0.279 0.000 0.836 195 E CB 0.324 29.668 29.700 -0.593 0.000 0.763 195 E HN 0.390 nan 8.360 nan 0.000 0.491 196 K N 0.288 120.669 120.400 -0.030 0.000 2.365 196 K HA 0.043 4.366 4.320 0.005 0.000 0.199 196 K C 1.985 178.629 176.600 0.072 0.000 1.045 196 K CA 0.450 56.757 56.287 0.033 0.000 0.962 196 K CB 0.127 32.643 32.500 0.026 0.000 0.759 196 K HN -0.012 nan 8.250 nan 0.000 0.469 197 S N 1.638 117.364 115.700 0.043 0.000 2.406 197 S HA -0.096 4.376 4.470 0.005 0.000 0.228 197 S C 1.243 175.935 174.600 0.153 0.000 1.020 197 S CA 1.068 59.308 58.200 0.066 0.000 0.965 197 S CB -0.091 63.109 63.200 -0.001 0.000 0.798 197 S HN 0.279 nan 8.310 nan 0.000 0.488 198 D N 1.865 122.348 120.400 0.139 0.000 2.117 198 D HA -0.044 4.598 4.640 0.005 0.000 0.197 198 D C 1.901 178.290 176.300 0.150 0.000 0.987 198 D CA 0.716 54.816 54.000 0.167 0.000 0.829 198 D CB -0.292 40.650 40.800 0.238 0.000 0.961 198 D HN 0.274 nan 8.370 nan 0.000 0.460 199 I N 0.541 121.198 120.570 0.145 0.000 2.208 199 I HA -0.240 3.932 4.170 0.005 0.000 0.245 199 I C 2.455 178.628 176.117 0.093 0.000 1.097 199 I CA 0.871 62.231 61.300 0.099 0.000 1.363 199 I CB -1.144 36.913 38.000 0.095 0.000 1.051 199 I HN 0.289 nan 8.210 nan 0.000 0.413 200 W N 2.454 123.737 121.300 -0.028 0.000 2.333 200 W HA -0.238 4.424 4.660 0.003 0.000 0.316 200 W C 2.562 179.027 176.519 -0.090 0.000 1.215 200 W CA 2.020 59.335 57.345 -0.051 0.000 1.278 200 W CB -0.492 28.948 29.460 -0.033 0.000 1.154 200 W HN 0.093 nan 8.180 nan 0.000 0.486 201 S N 1.330 117.182 115.700 0.253 0.000 2.382 201 S HA -0.230 4.242 4.470 0.005 0.000 0.228 201 S C 1.729 176.256 174.600 -0.121 0.000 1.027 201 S CA 1.535 59.805 58.200 0.117 0.000 0.991 201 S CB -0.775 62.582 63.200 0.262 0.000 0.823 201 S HN 0.306 nan 8.310 nan 0.000 0.469 202 L N 2.144 123.324 121.223 -0.072 0.000 2.046 202 L HA 0.041 4.384 4.340 0.005 0.000 0.208 202 L C 2.238 178.961 176.870 -0.246 0.000 1.077 202 L CA 1.978 56.742 54.840 -0.126 0.000 0.747 202 L CB -1.279 40.735 42.059 -0.075 0.000 0.896 202 L HN 0.282 nan 8.230 nan 0.000 0.432 203 G N -1.071 107.547 108.800 -0.303 0.000 2.440 203 G HA2 -0.293 3.670 3.960 0.005 0.000 0.218 203 G HA3 -0.293 3.670 3.960 0.005 0.000 0.218 203 G C 1.558 176.137 174.900 -0.534 0.000 1.154 203 G CA 1.091 45.947 45.100 -0.407 0.000 0.767 203 G HN 0.552 nan 8.290 nan 0.000 0.552 204 C N -0.138 118.720 119.300 -0.736 0.000 2.440 204 C HA 0.094 4.557 4.460 0.005 0.000 0.278 204 C C 2.729 177.251 174.990 -0.781 0.000 1.295 204 C CA 0.653 59.132 59.018 -0.899 0.000 1.738 204 C CB -1.075 25.900 27.740 -1.275 0.000 1.987 204 C HN 0.509 nan 8.230 nan 0.000 0.492 205 L N 0.348 121.154 121.223 -0.695 0.000 2.027 205 L HA -0.113 4.229 4.340 0.005 0.000 0.206 205 L C 2.409 179.171 176.870 -0.180 0.000 1.074 205 L CA 1.665 56.358 54.840 -0.245 0.000 0.745 205 L CB -0.338 41.698 42.059 -0.037 0.000 0.898 205 L HN 0.319 nan 8.230 nan 0.000 0.433 206 L N -1.322 119.763 121.223 -0.230 0.000 2.131 206 L HA -0.255 4.088 4.340 0.005 0.000 0.210 206 L C 2.515 179.226 176.870 -0.266 0.000 1.092 206 L CA 1.243 55.941 54.840 -0.237 0.000 0.759 206 L CB -0.740 41.167 42.059 -0.252 0.000 0.903 206 L HN 0.341 nan 8.230 nan 0.000 0.435 207 Y N 0.970 121.031 120.300 -0.398 0.000 2.145 207 Y HA -0.297 4.255 4.550 0.004 0.000 0.286 207 Y C 2.660 178.368 175.900 -0.321 0.000 1.145 207 Y CA 2.031 59.880 58.100 -0.418 0.000 1.148 207 Y CB -0.062 38.071 38.460 -0.545 0.000 0.981 207 Y HN 0.187 nan 8.280 nan 0.000 0.507 208 E N -0.162 120.025 120.200 -0.022 0.000 2.204 208 E HA -0.167 4.185 4.350 0.005 0.000 0.194 208 E C 2.194 178.755 176.600 -0.065 0.000 0.989 208 E CA 0.788 57.187 56.400 -0.003 0.000 0.824 208 E CB -0.234 29.500 29.700 0.057 0.000 0.756 208 E HN 0.565 nan 8.360 nan 0.000 0.477 209 L N 0.170 121.334 121.223 -0.097 0.000 2.083 209 L HA -0.249 4.094 4.340 0.005 0.000 0.209 209 L C 2.485 179.280 176.870 -0.124 0.000 1.083 209 L CA 1.009 55.812 54.840 -0.063 0.000 0.752 209 L CB -0.245 41.772 42.059 -0.070 0.000 0.899 209 L HN 0.424 nan 8.230 nan 0.000 0.433 210 C N -0.940 118.147 119.300 -0.356 0.000 2.518 210 C HA 0.006 4.469 4.460 0.005 0.000 0.279 210 C C 2.852 177.636 174.990 -0.342 0.000 1.279 210 C CA 0.685 59.351 59.018 -0.587 0.000 1.703 210 C CB -0.815 26.288 27.740 -1.063 0.000 2.072 210 C HN 0.596 nan 8.230 nan 0.000 0.487 211 A N -0.545 122.036 122.820 -0.398 0.000 2.178 211 A HA 0.376 4.698 4.320 0.005 0.000 0.211 211 A C 1.262 178.888 177.584 0.071 0.000 1.157 211 A CA 0.313 52.223 52.037 -0.213 0.000 0.780 211 A CB -0.443 18.333 19.000 -0.374 0.000 0.828 211 A HN 0.666 nan 8.150 nan 0.000 0.476 212 L N -2.017 119.239 121.223 0.054 0.000 4.291 212 L HA -0.232 4.111 4.340 0.005 0.000 0.413 212 L C -0.020 176.871 176.870 0.036 0.000 1.162 212 L CA 0.853 55.738 54.840 0.075 0.000 0.961 212 L CB -2.235 39.895 42.059 0.119 0.000 2.095 212 L HN 0.818 nan 8.230 nan 0.000 0.838 213 M N -3.750 115.868 119.600 0.030 0.000 2.534 213 M HA 0.726 5.209 4.480 0.005 0.000 0.280 213 M C -3.012 173.317 176.300 0.048 0.000 1.217 213 M CA -1.897 53.406 55.300 0.005 0.000 0.893 213 M CB 2.106 34.712 32.600 0.010 0.000 1.730 213 M HN -0.340 nan 8.290 nan 0.000 0.483 214 P HA 0.262 nan 4.420 nan 0.000 0.272 214 P C -2.159 174.999 177.300 -0.237 0.000 1.223 214 P CA -0.927 62.120 63.100 -0.090 0.000 0.784 214 P CB -0.072 31.527 31.700 -0.168 0.000 0.923 215 P HA -0.042 nan 4.420 nan 0.000 0.219 215 P C -0.307 176.435 177.300 -0.930 0.000 1.150 215 P CA 1.424 63.666 63.100 -1.431 0.000 0.814 215 P CB 0.131 30.495 31.700 -2.226 0.000 0.787 216 F N 0.745 120.615 119.950 -0.133 0.000 2.477 216 F HA 0.403 4.932 4.527 0.004 0.000 0.335 216 F C 0.780 176.664 175.800 0.140 0.000 1.130 216 F CA -0.654 57.367 58.000 0.035 0.000 0.948 216 F CB 1.453 40.512 39.000 0.098 0.000 1.154 216 F HN -0.257 nan 8.300 nan 0.000 0.439 217 T N 0.216 114.914 114.554 0.240 0.000 2.907 217 T HA 0.979 5.332 4.350 0.005 0.000 0.292 217 T C -0.728 174.019 174.700 0.078 0.000 1.043 217 T CA -0.829 61.405 62.100 0.224 0.000 1.003 217 T CB 2.141 71.052 68.868 0.071 0.000 1.084 217 T HN 1.021 nan 8.240 nan 0.000 0.483 218 A N 0.842 123.664 122.820 0.004 0.000 2.601 218 A HA 0.703 5.026 4.320 0.005 0.000 0.291 218 A C -0.375 177.098 177.584 -0.184 0.000 1.075 218 A CA -0.989 50.977 52.037 -0.117 0.000 0.671 218 A CB 0.327 19.326 19.000 -0.001 0.000 1.277 218 A HN 0.766 nan 8.150 nan 0.000 0.417 219 F N 0.926 120.918 119.950 0.070 0.000 2.569 219 F HA 0.178 4.707 4.527 0.005 0.000 0.295 219 F C 1.564 177.378 175.800 0.023 0.000 1.115 219 F CA 1.320 59.352 58.000 0.052 0.000 1.450 219 F CB 0.569 39.597 39.000 0.046 0.000 1.107 219 F HN 0.614 nan 8.300 nan 0.000 0.563 220 S N -1.072 114.722 115.700 0.156 0.000 2.599 220 S HA 0.255 4.728 4.470 0.005 0.000 0.294 220 S C 0.478 175.086 174.600 0.013 0.000 1.094 220 S CA -0.706 57.540 58.200 0.077 0.000 0.931 220 S CB 1.954 65.198 63.200 0.074 0.000 1.093 220 S HN 0.106 nan 8.310 nan 0.000 0.488 221 Q N 1.836 121.626 119.800 -0.016 0.000 2.135 221 Q HA -0.086 4.257 4.340 0.005 0.000 0.204 221 Q C 1.880 177.859 176.000 -0.034 0.000 0.981 221 Q CA 2.193 57.968 55.803 -0.048 0.000 0.856 221 Q CB -0.259 28.448 28.738 -0.052 0.000 0.902 221 Q HN 0.812 nan 8.270 nan 0.000 0.425 222 K N -0.115 120.277 120.400 -0.014 0.000 2.103 222 K HA -0.177 4.146 4.320 0.005 0.000 0.204 222 K C 2.030 178.627 176.600 -0.005 0.000 1.052 222 K CA 1.342 57.621 56.287 -0.013 0.000 0.945 222 K CB -0.113 32.385 32.500 -0.003 0.000 0.722 222 K HN 0.372 nan 8.250 nan 0.000 0.443 223 E N 0.545 120.754 120.200 0.014 0.000 2.077 223 E HA -0.212 4.141 4.350 0.005 0.000 0.193 223 E C 2.057 178.667 176.600 0.017 0.000 0.989 223 E CA 0.917 57.334 56.400 0.027 0.000 0.800 223 E CB -0.051 29.681 29.700 0.055 0.000 0.746 223 E HN 0.231 nan 8.360 nan 0.000 0.452 224 L N 1.262 122.486 121.223 0.001 0.000 1.971 224 L HA -0.198 4.145 4.340 0.005 0.000 0.215 224 L C 2.365 179.212 176.870 -0.037 0.000 1.072 224 L CA 2.530 57.367 54.840 -0.004 0.000 0.758 224 L CB -0.980 41.048 42.059 -0.052 0.000 0.889 224 L HN 0.178 nan 8.230 nan 0.000 0.433 225 A N -0.665 122.119 122.820 -0.059 0.000 1.940 225 A HA -0.125 4.197 4.320 0.005 0.000 0.219 225 A C 2.347 179.878 177.584 -0.088 0.000 1.176 225 A CA 1.768 53.750 52.037 -0.091 0.000 0.631 225 A CB -1.664 17.289 19.000 -0.079 0.000 0.814 225 A HN 0.589 nan 8.150 nan 0.000 0.446 226 G N -0.297 108.475 108.800 -0.046 0.000 2.459 226 G HA2 -0.266 3.696 3.960 0.005 0.000 0.217 226 G HA3 -0.266 3.696 3.960 0.005 0.000 0.217 226 G C 1.687 176.573 174.900 -0.023 0.000 1.183 226 G CA 1.146 46.229 45.100 -0.027 0.000 0.776 226 G HN 0.574 nan 8.290 nan 0.000 0.552 227 K N -0.100 120.302 120.400 0.005 0.000 2.063 227 K HA 0.006 4.328 4.320 0.005 0.000 0.208 227 K C 2.491 179.037 176.600 -0.089 0.000 1.048 227 K CA 1.043 57.373 56.287 0.072 0.000 0.928 227 K CB -0.287 32.331 32.500 0.198 0.000 0.713 227 K HN 0.333 nan 8.250 nan 0.000 0.442 228 I N 0.824 121.171 120.570 -0.371 0.000 2.264 228 I HA -0.290 3.882 4.170 0.005 0.000 0.248 228 I C 2.459 178.342 176.117 -0.390 0.000 1.111 228 I CA 1.267 62.098 61.300 -0.780 0.000 1.382 228 I CB -0.172 37.502 38.000 -0.543 0.000 1.060 228 I HN 0.150 nan 8.210 nan 0.000 0.418 229 R N 0.389 120.763 120.500 -0.210 0.000 2.090 229 R HA -0.137 4.206 4.340 0.005 0.000 0.228 229 R C 2.075 178.350 176.300 -0.043 0.000 1.110 229 R CA 1.170 57.194 56.100 -0.127 0.000 0.973 229 R CB -0.158 30.083 30.300 -0.099 0.000 0.869 229 R HN 0.419 nan 8.270 nan 0.000 0.440 230 E N -0.649 119.551 120.200 0.001 0.000 2.208 230 E HA -0.033 4.320 4.350 0.005 0.000 0.193 230 E C 0.818 177.492 176.600 0.124 0.000 0.988 230 E CA 0.607 57.040 56.400 0.054 0.000 0.828 230 E CB 0.181 29.920 29.700 0.066 0.000 0.763 230 E HN 0.510 nan 8.360 nan 0.000 0.478 231 G N 1.733 110.664 108.800 0.219 0.000 2.198 231 G HA2 -0.321 3.641 3.960 0.005 0.000 0.260 231 G HA3 -0.321 3.641 3.960 0.005 0.000 0.260 231 G C -0.200 174.959 174.900 0.432 0.000 1.025 231 G CA 0.527 45.901 45.100 0.457 0.000 0.769 231 G HN 0.132 nan 8.290 nan 0.000 0.507 232 K N -0.644 119.969 120.400 0.356 0.000 2.164 232 K HA 0.812 5.135 4.320 0.005 0.000 0.258 232 K C -0.100 176.508 176.600 0.014 0.000 0.951 232 K CA -0.722 55.550 56.287 -0.024 0.000 0.844 232 K CB 1.250 33.747 32.500 -0.005 0.000 1.099 232 K HN 0.451 nan 8.250 nan 0.000 0.435 233 F N -2.038 117.848 119.950 -0.107 0.000 2.741 233 F HA 0.488 5.018 4.527 0.005 0.000 0.311 233 F C -0.642 175.087 175.800 -0.117 0.000 1.149 233 F CA -1.535 56.309 58.000 -0.260 0.000 0.930 233 F CB 0.716 39.299 39.000 -0.696 0.000 1.312 233 F HN 0.142 nan 8.300 nan 0.000 0.450 234 R N 1.058 121.656 120.500 0.164 0.000 2.641 234 R HA 0.341 4.684 4.340 0.005 0.000 0.269 234 R C 0.146 176.581 176.300 0.225 0.000 1.074 234 R CA -0.883 55.295 56.100 0.131 0.000 1.133 234 R CB 0.741 31.103 30.300 0.104 0.000 1.029 234 R HN 0.686 nan 8.270 nan 0.000 0.488 235 R N 2.948 123.473 120.500 0.042 0.000 2.623 235 R HA 0.023 4.366 4.340 0.005 0.000 0.271 235 R C 0.589 176.788 176.300 -0.168 0.000 1.043 235 R CA -0.141 55.938 56.100 -0.034 0.000 1.083 235 R CB 0.309 30.504 30.300 -0.174 0.000 0.974 235 R HN 0.601 nan 8.270 nan 0.000 0.436 236 I N 1.523 121.932 120.570 -0.268 0.000 3.161 236 I HA 0.148 4.321 4.170 0.005 0.000 0.284 236 I C -2.077 173.809 176.117 -0.386 0.000 1.252 236 I CA -1.807 59.208 61.300 -0.476 0.000 1.374 236 I CB -0.132 37.522 38.000 -0.577 0.000 1.359 236 I HN 0.442 nan 8.210 nan 0.000 0.606 237 P HA -0.025 nan 4.420 nan 0.000 0.267 237 P C -0.375 176.746 177.300 -0.300 0.000 1.201 237 P CA 0.508 63.380 63.100 -0.380 0.000 0.775 237 P CB 0.132 31.474 31.700 -0.595 0.000 0.854 238 Y N 1.139 121.382 120.300 -0.095 0.000 2.574 238 Y HA -0.163 4.390 4.550 0.005 0.000 0.294 238 Y C 2.426 178.247 175.900 -0.131 0.000 1.142 238 Y CA 0.507 58.562 58.100 -0.075 0.000 1.314 238 Y CB -0.381 38.051 38.460 -0.048 0.000 0.991 238 Y HN 0.368 nan 8.280 nan 0.000 0.555 239 R N -0.162 120.248 120.500 -0.149 0.000 2.241 239 R HA -0.135 4.208 4.340 0.005 0.000 0.224 239 R C -0.538 175.516 176.300 -0.410 0.000 1.101 239 R CA 0.724 56.643 56.100 -0.301 0.000 0.995 239 R CB -0.803 29.229 30.300 -0.446 0.000 0.870 239 R HN 0.240 nan 8.270 nan 0.000 0.463 240 Y N 2.337 122.572 120.300 -0.108 0.000 2.304 240 Y HA 0.131 4.684 4.550 0.005 0.000 0.328 240 Y C 0.880 176.744 175.900 -0.060 0.000 1.123 240 Y CA -0.721 57.314 58.100 -0.108 0.000 1.218 240 Y CB 1.237 39.587 38.460 -0.183 0.000 1.207 240 Y HN 0.073 nan 8.280 nan 0.000 0.495 241 S N 0.807 116.575 115.700 0.113 0.000 2.573 241 S HA -0.026 4.447 4.470 0.005 0.000 0.277 241 S C 0.619 175.250 174.600 0.053 0.000 1.346 241 S CA -0.642 57.598 58.200 0.066 0.000 1.034 241 S CB 0.777 64.008 63.200 0.051 0.000 0.879 241 S HN 0.697 nan 8.310 nan 0.000 0.528 242 D N 1.761 122.189 120.400 0.047 0.000 2.149 242 D HA -0.106 4.537 4.640 0.005 0.000 0.198 242 D C 1.727 178.036 176.300 0.016 0.000 0.990 242 D CA 1.638 55.660 54.000 0.036 0.000 0.839 242 D CB -0.313 40.509 40.800 0.038 0.000 0.948 242 D HN 0.758 nan 8.370 nan 0.000 0.460 243 E N 0.259 120.467 120.200 0.014 0.000 2.077 243 E HA -0.120 4.232 4.350 0.005 0.000 0.193 243 E C 1.933 178.521 176.600 -0.019 0.000 0.989 243 E CA 0.229 56.630 56.400 0.002 0.000 0.800 243 E CB -0.279 29.426 29.700 0.008 0.000 0.746 243 E HN 0.162 nan 8.360 nan 0.000 0.452 244 L N 1.172 122.381 121.223 -0.024 0.000 2.027 244 L HA -0.133 4.209 4.340 0.005 0.000 0.206 244 L C 1.852 178.668 176.870 -0.089 0.000 1.074 244 L CA 1.961 56.759 54.840 -0.069 0.000 0.745 244 L CB -0.874 41.143 42.059 -0.069 0.000 0.898 244 L HN 0.083 nan 8.230 nan 0.000 0.433 245 N N -0.334 118.330 118.700 -0.061 0.000 2.094 245 N HA -0.299 4.443 4.740 0.005 0.000 0.191 245 N C 1.903 177.397 175.510 -0.027 0.000 1.023 245 N CA 1.703 54.718 53.050 -0.058 0.000 0.857 245 N CB -0.174 38.297 38.487 -0.027 0.000 1.013 245 N HN 0.518 nan 8.380 nan 0.000 0.426 246 E N 0.064 120.255 120.200 -0.015 0.000 2.110 246 E HA -0.087 4.266 4.350 0.005 0.000 0.193 246 E C 1.951 178.543 176.600 -0.014 0.000 0.988 246 E CA 0.966 57.364 56.400 -0.003 0.000 0.804 246 E CB -0.339 29.361 29.700 -0.001 0.000 0.745 246 E HN 0.595 nan 8.360 nan 0.000 0.458 247 I N -0.257 120.290 120.570 -0.038 0.000 2.406 247 I HA -0.140 4.032 4.170 0.005 0.000 0.249 247 I C 1.854 177.927 176.117 -0.072 0.000 1.122 247 I CA 0.711 61.982 61.300 -0.048 0.000 1.431 247 I CB 0.038 38.002 38.000 -0.061 0.000 1.087 247 I HN 0.172 nan 8.210 nan 0.000 0.424 248 I N 0.489 120.997 120.570 -0.103 0.000 2.226 248 I HA -0.302 3.871 4.170 0.005 0.000 0.245 248 I C 2.347 178.394 176.117 -0.117 0.000 1.100 248 I CA 1.677 62.890 61.300 -0.144 0.000 1.374 248 I CB -0.662 37.228 38.000 -0.182 0.000 1.057 248 I HN 0.228 nan 8.210 nan 0.000 0.413 249 T N 0.336 114.882 114.554 -0.013 0.000 2.746 249 T HA -0.149 4.204 4.350 0.005 0.000 0.267 249 T C 2.029 176.777 174.700 0.081 0.000 1.039 249 T CA 1.128 63.295 62.100 0.111 0.000 1.142 249 T CB -0.234 68.731 68.868 0.162 0.000 0.866 249 T HN 0.288 nan 8.240 nan 0.000 0.444 250 R N 0.527 121.046 120.500 0.032 0.000 2.105 250 R HA 0.014 4.357 4.340 0.005 0.000 0.239 250 R C 2.491 178.810 176.300 0.032 0.000 1.135 250 R CA 1.341 57.464 56.100 0.038 0.000 0.967 250 R CB -0.366 29.947 30.300 0.021 0.000 0.861 250 R HN 0.433 nan 8.270 nan 0.000 0.442 251 M N 0.221 119.803 119.600 -0.031 0.000 2.374 251 M HA -0.116 4.366 4.480 0.005 0.000 0.264 251 M C 1.439 177.690 176.300 -0.081 0.000 1.067 251 M CA 1.231 56.501 55.300 -0.051 0.000 1.103 251 M CB 0.099 32.622 32.600 -0.128 0.000 1.402 251 M HN 0.124 nan 8.290 nan 0.000 0.444 252 L N -0.362 120.765 121.223 -0.160 0.000 2.653 252 L HA 0.129 4.472 4.340 0.005 0.000 0.231 252 L C 0.727 177.717 176.870 0.201 0.000 1.153 252 L CA -0.433 54.195 54.840 -0.354 0.000 0.933 252 L CB -0.554 41.100 42.059 -0.675 0.000 1.175 252 L HN 0.248 nan 8.230 nan 0.000 0.473 253 N N 1.057 119.910 118.700 0.256 0.000 2.454 253 N HA -0.019 4.724 4.740 0.005 0.000 0.254 253 N C 1.105 176.840 175.510 0.375 0.000 1.228 253 N CA 0.148 53.370 53.050 0.287 0.000 0.900 253 N CB 1.261 39.862 38.487 0.189 0.000 1.089 253 N HN 0.207 nan 8.380 nan 0.000 0.449 254 L N 1.860 123.244 121.223 0.270 0.000 2.131 254 L HA -0.092 4.250 4.340 0.005 0.000 0.210 254 L C 0.675 177.504 176.870 -0.067 0.000 1.092 254 L CA 1.075 55.985 54.840 0.116 0.000 0.759 254 L CB -0.217 41.883 42.059 0.069 0.000 0.903 254 L HN 0.316 nan 8.230 nan 0.000 0.435 255 K N 1.086 121.398 120.400 -0.147 0.000 2.248 255 K HA 0.058 4.381 4.320 0.005 0.000 0.281 255 K C 0.441 176.761 176.600 -0.468 0.000 1.054 255 K CA -0.235 55.753 56.287 -0.497 0.000 0.903 255 K CB 1.161 33.049 32.500 -1.021 0.000 1.077 255 K HN 0.039 nan 8.250 nan 0.000 0.474 256 D N 2.017 122.209 120.400 -0.347 0.000 2.149 256 D HA -0.255 4.387 4.640 0.005 0.000 0.198 256 D C 1.416 177.647 176.300 -0.116 0.000 0.990 256 D CA 1.595 55.508 54.000 -0.145 0.000 0.839 256 D CB -0.622 40.139 40.800 -0.066 0.000 0.948 256 D HN 0.691 nan 8.370 nan 0.000 0.460 257 Y N -1.082 119.168 120.300 -0.082 0.000 2.574 257 Y HA 0.081 4.633 4.550 0.003 0.000 0.294 257 Y C 1.650 177.538 175.900 -0.019 0.000 1.142 257 Y CA 0.716 58.766 58.100 -0.084 0.000 1.314 257 Y CB -0.733 37.641 38.460 -0.143 0.000 0.991 257 Y HN 0.023 nan 8.280 nan 0.000 0.555 258 H N 0.823 119.816 119.070 -0.128 0.000 2.563 258 H HA 0.270 4.829 4.556 0.005 0.000 0.264 258 H C 0.339 175.677 175.328 0.016 0.000 0.957 258 H CA -0.178 55.863 56.048 -0.011 0.000 1.173 258 H CB 0.105 29.827 29.762 -0.066 0.000 1.420 258 H HN 0.324 nan 8.280 nan 0.000 0.551 259 R N 2.233 122.805 120.500 0.120 0.000 2.543 259 R HA 0.120 4.463 4.340 0.005 0.000 0.277 259 R C -2.242 174.112 176.300 0.089 0.000 1.074 259 R CA -1.554 54.607 56.100 0.101 0.000 1.076 259 R CB 0.019 30.380 30.300 0.100 0.000 0.993 259 R HN 0.105 nan 8.270 nan 0.000 0.459 260 P HA -0.016 nan 4.420 nan 0.000 0.271 260 P C -0.446 176.888 177.300 0.057 0.000 1.218 260 P CA -0.250 62.884 63.100 0.057 0.000 0.780 260 P CB 1.003 32.723 31.700 0.033 0.000 0.901 261 S N 0.996 116.730 115.700 0.057 0.000 2.624 261 S HA 0.115 4.587 4.470 0.005 0.000 0.263 261 S C 1.507 176.141 174.600 0.057 0.000 1.287 261 S CA -0.662 57.575 58.200 0.061 0.000 0.990 261 S CB 0.091 63.325 63.200 0.057 0.000 0.950 261 S HN 0.213 nan 8.310 nan 0.000 0.561 262 V N 1.643 121.602 119.914 0.074 0.000 2.317 262 V HA -0.216 3.907 4.120 0.005 0.000 0.251 262 V C 2.611 178.732 176.094 0.044 0.000 1.065 262 V CA 2.567 64.901 62.300 0.058 0.000 1.049 262 V CB -1.262 30.608 31.823 0.078 0.000 0.651 262 V HN 0.904 nan 8.190 nan 0.000 0.450 263 E N -0.264 119.967 120.200 0.052 0.000 2.106 263 E HA -0.192 4.161 4.350 0.005 0.000 0.192 263 E C 2.175 178.799 176.600 0.040 0.000 0.984 263 E CA 1.240 57.669 56.400 0.047 0.000 0.806 263 E CB -0.227 29.502 29.700 0.048 0.000 0.750 263 E HN 0.675 nan 8.360 nan 0.000 0.458 264 E N 0.147 120.370 120.200 0.039 0.000 2.153 264 E HA -0.136 4.216 4.350 0.005 0.000 0.194 264 E C 1.974 178.588 176.600 0.023 0.000 0.988 264 E CA 0.724 57.144 56.400 0.033 0.000 0.811 264 E CB -0.090 29.633 29.700 0.038 0.000 0.746 264 E HN 0.274 nan 8.360 nan 0.000 0.466 265 I N 0.745 121.325 120.570 0.016 0.000 2.226 265 I HA -0.272 3.901 4.170 0.005 0.000 0.245 265 I C 2.096 178.210 176.117 -0.005 0.000 1.100 265 I CA 1.066 62.363 61.300 -0.005 0.000 1.374 265 I CB -0.114 37.875 38.000 -0.018 0.000 1.057 265 I HN 0.115 nan 8.210 nan 0.000 0.413 266 L N 0.206 121.437 121.223 0.013 0.000 2.291 266 L HA -0.134 4.208 4.340 0.005 0.000 0.214 266 L C 2.411 179.310 176.870 0.048 0.000 1.120 266 L CA 0.806 55.665 54.840 0.031 0.000 0.799 266 L CB -0.514 41.580 42.059 0.058 0.000 0.925 266 L HN 0.309 nan 8.230 nan 0.000 0.446 267 E N 0.621 120.844 120.200 0.039 0.000 2.418 267 E HA -0.136 4.217 4.350 0.005 0.000 0.197 267 E C 0.793 177.414 176.600 0.034 0.000 1.026 267 E CA -0.150 56.274 56.400 0.039 0.000 0.862 267 E CB 0.187 29.908 29.700 0.035 0.000 0.799 267 E HN 0.351 nan 8.360 nan 0.000 0.518 268 N N 1.408 120.122 118.700 0.024 0.000 2.483 268 N HA -0.018 4.724 4.740 0.005 0.000 0.264 268 N C -1.867 173.661 175.510 0.029 0.000 1.197 268 N CA -1.186 51.874 53.050 0.016 0.000 0.927 268 N CB 1.364 39.848 38.487 -0.006 0.000 1.065 268 N HN -0.031 nan 8.380 nan 0.000 0.461 269 P HA -0.074 nan 4.420 nan 0.000 0.221 269 P C 1.525 178.863 177.300 0.063 0.000 1.145 269 P CA 0.822 63.951 63.100 0.048 0.000 0.795 269 P CB 0.289 32.012 31.700 0.039 0.000 0.775 270 L N -1.324 119.923 121.223 0.039 0.000 2.127 270 L HA -0.102 4.240 4.340 0.005 0.000 0.211 270 L C 1.261 178.175 176.870 0.073 0.000 1.089 270 L CA 0.844 55.706 54.840 0.036 0.000 0.757 270 L CB -0.492 41.545 42.059 -0.036 0.000 0.899 270 L HN -0.030 nan 8.230 nan 0.000 0.434 271 I N 1.057 121.665 120.570 0.063 0.000 2.291 271 I HA 0.142 4.315 4.170 0.005 0.000 0.292 271 I C -0.223 176.050 176.117 0.259 0.000 1.064 271 I CA -0.052 61.315 61.300 0.111 0.000 1.269 271 I CB 0.608 38.617 38.000 0.015 0.000 1.418 271 I HN 0.061 nan 8.210 nan 0.000 0.485 272 L N 5.040 126.517 121.223 0.424 0.000 2.298 272 L HA 0.376 4.719 4.340 0.005 0.000 0.268 272 L C 1.588 178.562 176.870 0.173 0.000 1.010 272 L CA -0.663 54.292 54.840 0.192 0.000 0.812 272 L CB 0.985 43.113 42.059 0.114 0.000 1.331 272 L HN 0.451 nan 8.230 nan 0.000 0.450 273 E N 0.766 121.036 120.200 0.118 0.000 2.058 273 E HA -0.255 4.097 4.350 0.005 0.000 0.194 273 E C 1.780 178.500 176.600 0.200 0.000 0.997 273 E CA 1.884 58.334 56.400 0.084 0.000 0.801 273 E CB -0.076 29.649 29.700 0.042 0.000 0.746 273 E HN 0.759 nan 8.360 nan 0.000 0.450 274 H N -1.591 117.510 119.070 0.052 0.000 2.545 274 H HA -0.064 4.496 4.556 0.005 0.000 0.282 274 H C 1.097 176.493 175.328 0.114 0.000 1.020 274 H CA 1.297 57.386 56.048 0.069 0.000 1.243 274 H CB -0.743 28.940 29.762 -0.131 0.000 1.377 274 H HN 0.382 nan 8.280 nan 0.000 0.581 275 H N -0.324 118.589 119.070 -0.262 0.000 2.529 275 H HA 0.065 4.624 4.556 0.004 0.000 0.277 275 H C 0.329 175.589 175.328 -0.115 0.000 0.999 275 H CA 0.201 56.118 56.048 -0.219 0.000 1.256 275 H CB 0.081 29.657 29.762 -0.309 0.000 1.402 275 H HN 0.428 nan 8.280 nan 0.000 0.566 276 H N -0.400 118.673 119.070 0.004 0.000 2.581 276 H HA 0.081 4.639 4.556 0.003 0.000 0.369 276 H C 0.413 175.594 175.328 -0.246 0.000 1.351 276 H CA -0.420 55.567 56.048 -0.103 0.000 1.434 276 H CB 0.287 29.939 29.762 -0.183 0.000 1.558 276 H HN 0.432 nan 8.280 nan 0.000 0.608 277 H N -1.021 117.963 119.070 -0.143 0.000 2.871 277 H HA 0.233 4.792 4.556 0.006 0.000 0.355 277 H C -0.897 174.123 175.328 -0.514 0.000 1.092 277 H CA -0.160 55.760 56.048 -0.214 0.000 1.420 277 H CB 0.233 29.872 29.762 -0.205 0.000 1.400 277 H HN 0.592 nan 8.280 nan 0.000 0.604 278 H N 1.430 120.377 119.070 -0.205 0.000 2.759 278 H HA 0.259 4.818 4.556 0.006 0.000 0.354 278 H C -0.230 175.044 175.328 -0.090 0.000 1.074 278 H CA -0.830 55.090 56.048 -0.214 0.000 1.226 278 H CB 0.728 30.437 29.762 -0.088 0.000 1.648 278 H HN 0.678 nan 8.280 nan 0.000 0.529 279 H N 0.000 119.176 119.070 0.176 0.000 2.539 279 H HA 0.000 4.558 4.556 0.004 0.000 0.296 279 H CA 0.000 56.140 56.048 0.154 0.000 1.023 279 H CB 0.000 29.839 29.762 0.128 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496