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 1x0r_1_H DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.225 177.300 -0.125 0.000 1.155 2 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.081 0.000 0.726 3 G N -0.834 107.874 108.800 -0.152 0.000 2.692 3 G HA2 0.568 4.528 3.960 -0.000 0.000 0.291 3 G HA3 0.568 4.528 3.960 -0.000 0.000 0.291 3 G C -1.530 173.308 174.900 -0.102 0.000 1.423 3 G CA -0.478 44.538 45.100 -0.140 0.000 0.843 3 G HN 0.484 nan 8.290 nan 0.000 0.486 4 S N -0.655 115.009 115.700 -0.059 0.000 2.541 4 S HA 0.758 5.228 4.470 -0.000 0.000 0.283 4 S C 0.084 174.692 174.600 0.014 0.000 1.196 4 S CA -0.709 57.476 58.200 -0.024 0.000 1.062 4 S CB 0.218 63.409 63.200 -0.014 0.000 1.009 4 S HN 0.872 nan 8.310 nan 0.000 0.502 5 I N 1.360 121.959 120.570 0.049 0.000 3.042 5 I HA 0.732 4.902 4.170 -0.000 0.000 0.310 5 I C -2.873 173.323 176.117 0.132 0.000 1.117 5 I CA -2.938 58.449 61.300 0.144 0.000 1.003 5 I CB 1.528 39.655 38.000 0.211 0.000 1.228 5 I HN 0.367 nan 8.210 nan 0.000 0.443 6 P HA 0.501 nan 4.420 nan 0.000 0.275 6 P C -1.158 176.243 177.300 0.169 0.000 1.266 6 P CA -0.377 62.794 63.100 0.118 0.000 0.793 6 P CB 0.661 32.428 31.700 0.111 0.000 1.074 7 L N -0.061 121.235 121.223 0.121 0.000 2.333 7 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 7 L C 0.270 177.202 176.870 0.102 0.000 1.014 7 L CA -1.225 53.679 54.840 0.106 0.000 0.820 7 L CB 1.375 43.473 42.059 0.066 0.000 1.352 7 L HN 0.244 nan 8.230 nan 0.000 0.421 8 I N 1.312 121.932 120.570 0.083 0.000 2.815 8 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 8 I C 1.318 177.463 176.117 0.046 0.000 1.209 8 I CA 1.569 62.908 61.300 0.065 0.000 1.431 8 I CB 0.537 38.563 38.000 0.044 0.000 1.351 8 I HN 0.959 nan 8.210 nan 0.000 0.585 9 G N 3.912 112.733 108.800 0.035 0.000 2.268 9 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.240 9 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.240 9 G C 0.172 175.086 174.900 0.023 0.000 1.010 9 G CA -0.249 44.862 45.100 0.020 0.000 0.618 9 G HN 0.624 nan 8.290 nan 0.000 0.516 10 E N 0.370 120.593 120.200 0.039 0.000 2.314 10 E HA 0.525 4.875 4.350 -0.000 0.000 0.262 10 E C 0.549 177.178 176.600 0.048 0.000 1.093 10 E CA -0.832 55.589 56.400 0.035 0.000 0.908 10 E CB 0.908 30.628 29.700 0.034 0.000 1.091 10 E HN 0.265 nan 8.360 nan 0.000 0.425 11 R N 1.385 121.911 120.500 0.043 0.000 2.438 11 R HA 0.078 4.418 4.340 -0.000 0.000 0.287 11 R C -0.531 175.828 176.300 0.099 0.000 1.077 11 R CA -0.348 55.795 56.100 0.072 0.000 1.034 11 R CB 0.294 30.628 30.300 0.058 0.000 0.993 11 R HN 0.411 nan 8.270 nan 0.000 0.459 12 F N 6.407 126.366 119.950 0.015 0.000 2.629 12 F HA 0.080 4.607 4.527 -0.000 0.000 0.377 12 F C -1.726 174.091 175.800 0.027 0.000 1.101 12 F CA -1.357 56.655 58.000 0.020 0.000 1.301 12 F CB 0.403 39.450 39.000 0.078 0.000 1.062 12 F HN 0.483 nan 8.300 nan 0.000 0.583 13 P HA -0.070 nan 4.420 nan 0.000 0.261 13 P C -0.403 176.810 177.300 -0.145 0.000 1.183 13 P CA 0.340 63.250 63.100 -0.317 0.000 0.761 13 P CB 0.380 31.805 31.700 -0.459 0.000 0.785 17 V N -0.222 119.679 119.914 -0.022 0.000 2.914 17 V HA 0.754 4.874 4.120 -0.000 0.000 0.314 17 V C -0.286 175.784 176.094 -0.039 0.000 1.084 17 V CA -0.628 61.660 62.300 -0.020 0.000 0.963 17 V CB 1.934 33.753 31.823 -0.007 0.000 1.025 17 V HN 0.577 nan 8.190 nan 0.000 0.432 18 T N 3.174 117.710 114.554 -0.030 0.000 2.767 18 T HA 0.665 5.015 4.350 -0.000 0.000 0.288 18 T C 0.236 174.919 174.700 -0.029 0.000 0.963 18 T CA 0.203 62.279 62.100 -0.039 0.000 1.019 18 T CB 0.998 69.840 68.868 -0.044 0.000 0.923 18 T HN 1.273 nan 8.240 nan 0.000 0.468 19 T N -0.940 113.593 114.554 -0.035 0.000 2.926 19 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 19 T C 0.539 175.244 174.700 0.008 0.000 1.054 19 T CA -0.896 61.197 62.100 -0.011 0.000 1.015 19 T CB 1.459 70.288 68.868 -0.064 0.000 1.167 19 T HN 0.420 nan 8.240 nan 0.000 0.526 20 D N -1.164 119.268 120.400 0.054 0.000 2.363 20 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 20 D C 0.954 177.380 176.300 0.210 0.000 1.020 20 D CA 0.630 54.682 54.000 0.086 0.000 0.892 20 D CB -0.619 40.263 40.800 0.137 0.000 0.900 20 D HN 0.849 nan 8.370 nan 0.000 0.531 21 H N -0.967 118.093 119.070 -0.017 0.000 2.755 21 H HA 0.446 5.002 4.556 -0.000 0.000 0.273 21 H C 0.776 176.077 175.328 -0.044 0.000 1.055 21 H CA -0.194 55.840 56.048 -0.023 0.000 1.191 21 H CB 1.093 30.848 29.762 -0.013 0.000 1.536 21 H HN 0.277 nan 8.280 nan 0.000 0.529 22 G N 0.513 109.343 108.800 0.051 0.000 2.347 22 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.477 22 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.477 22 G C -1.381 173.490 174.900 -0.049 0.000 1.349 22 G CA -0.891 44.206 45.100 -0.005 0.000 1.000 22 G HN 0.031 nan 8.290 nan 0.000 0.605 23 V N 1.024 120.904 119.914 -0.057 0.000 2.546 23 V HA 0.675 4.795 4.120 -0.000 0.000 0.284 23 V C 0.961 176.984 176.094 -0.119 0.000 1.050 23 V CA 0.480 62.737 62.300 -0.071 0.000 0.981 23 V CB 0.752 32.549 31.823 -0.044 0.000 0.990 23 V HN 1.076 nan 8.190 nan 0.000 0.474 24 I N 1.327 121.804 120.570 -0.156 0.000 3.095 24 I HA 0.676 4.846 4.170 -0.000 0.000 0.310 24 I C -0.855 175.180 176.117 -0.137 0.000 1.196 24 I CA -1.090 60.069 61.300 -0.234 0.000 0.985 24 I CB 2.338 40.011 38.000 -0.545 0.000 1.250 24 I HN 0.419 nan 8.210 nan 0.000 0.446 25 K N 3.602 123.948 120.400 -0.091 0.000 2.244 25 K HA 0.669 4.989 4.320 -0.000 0.000 0.260 25 K C -1.706 174.880 176.600 -0.024 0.000 0.951 25 K CA -0.659 55.612 56.287 -0.027 0.000 0.826 25 K CB 1.652 34.153 32.500 0.002 0.000 1.108 25 K HN 0.686 nan 8.250 nan 0.000 0.433 26 L N 5.868 127.108 121.223 0.028 0.000 2.346 26 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 26 L C -1.559 175.454 176.870 0.239 0.000 1.007 26 L CA -1.939 52.945 54.840 0.073 0.000 0.818 26 L CB 2.184 44.326 42.059 0.138 0.000 1.284 26 L HN 0.575 nan 8.230 nan 0.000 0.424 27 P HA 0.006 nan 4.420 nan 0.000 0.240 27 P C 0.323 177.709 177.300 0.143 0.000 1.190 27 P CA 0.335 63.603 63.100 0.280 0.000 0.781 27 P CB 0.403 32.375 31.700 0.453 0.000 0.931 28 D N -0.010 120.445 120.400 0.092 0.000 2.191 28 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 28 D C 1.872 178.143 176.300 -0.048 0.000 1.003 28 D CA 1.477 55.495 54.000 0.031 0.000 0.867 28 D CB -1.194 39.619 40.800 0.022 0.000 0.926 28 D HN 0.362 nan 8.370 nan 0.000 0.450 29 H N -1.398 117.532 119.070 -0.235 0.000 2.422 29 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 29 H C 1.380 176.415 175.328 -0.489 0.000 1.098 29 H CA 1.607 57.410 56.048 -0.409 0.000 1.315 29 H CB -0.082 29.310 29.762 -0.617 0.000 1.382 29 H HN 0.321 nan 8.280 nan 0.000 0.523 30 Y N -1.867 118.373 120.300 -0.101 0.000 2.389 30 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 30 Y C 2.585 178.493 175.900 0.014 0.000 1.117 30 Y CA 0.543 58.612 58.100 -0.051 0.000 1.195 30 Y CB 0.054 38.539 38.460 0.042 0.000 1.076 30 Y HN 0.016 nan 8.280 nan 0.000 0.548 31 V N 0.127 120.134 119.914 0.154 0.000 2.332 31 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 31 V C 2.347 178.459 176.094 0.030 0.000 1.055 31 V CA 2.314 64.672 62.300 0.097 0.000 1.038 31 V CB -0.952 30.917 31.823 0.077 0.000 0.651 31 V HN 0.574 nan 8.190 nan 0.000 0.450 32 S N -0.615 115.067 115.700 -0.030 0.000 2.515 32 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 32 S C 1.579 176.146 174.600 -0.055 0.000 0.987 32 S CA 0.982 59.151 58.200 -0.052 0.000 0.936 32 S CB -0.258 62.890 63.200 -0.087 0.000 0.766 32 S HN 0.752 nan 8.310 nan 0.000 0.528 33 Q N 0.264 120.035 119.800 -0.049 0.000 2.247 33 Q HA 0.338 4.678 4.340 -0.000 0.000 0.211 33 Q C 0.886 176.918 176.000 0.053 0.000 0.861 33 Q CA 0.108 55.900 55.803 -0.018 0.000 0.949 33 Q CB 0.583 29.302 28.738 -0.032 0.000 1.115 33 Q HN 0.701 nan 8.270 nan 0.000 0.507 34 G N 2.091 110.932 108.800 0.068 0.000 2.246 34 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 34 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 34 G C -0.276 174.726 174.900 0.171 0.000 1.055 34 G CA 0.451 45.611 45.100 0.100 0.000 0.851 34 G HN 0.153 nan 8.290 nan 0.000 0.500 35 K N -1.317 119.212 120.400 0.216 0.000 2.318 35 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 35 K C -0.227 176.601 176.600 0.381 0.000 0.942 35 K CA -0.998 55.476 56.287 0.312 0.000 0.808 35 K CB 1.287 33.966 32.500 0.298 0.000 1.189 35 K HN 0.120 nan 8.250 nan 0.000 0.428 36 W N 2.804 124.163 121.300 0.099 0.000 2.141 36 W HA 0.402 5.062 4.660 -0.000 0.000 0.354 36 W C -0.027 176.521 176.519 0.049 0.000 1.297 36 W CA -0.081 57.293 57.345 0.047 0.000 1.380 36 W CB 0.338 29.790 29.460 -0.014 0.000 1.168 36 W HN 0.414 nan 8.180 nan 0.000 0.639 37 F N -1.357 118.584 119.950 -0.014 0.000 2.626 37 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 37 F C -1.374 174.313 175.800 -0.189 0.000 1.088 37 F CA -1.699 56.116 58.000 -0.308 0.000 0.949 37 F CB 0.627 39.102 39.000 -0.875 0.000 1.322 37 F HN -0.080 nan 8.300 nan 0.000 0.461 38 V N 3.508 123.373 119.914 -0.081 0.000 2.370 38 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 38 V C -0.938 175.141 176.094 -0.024 0.000 1.023 38 V CA -0.577 61.658 62.300 -0.109 0.000 0.857 38 V CB 1.339 33.032 31.823 -0.215 0.000 0.985 38 V HN 0.706 nan 8.190 nan 0.000 0.443 39 L N 8.250 129.513 121.223 0.066 0.000 2.280 39 L HA 0.718 5.058 4.340 -0.000 0.000 0.287 39 L C -0.709 176.260 176.870 0.166 0.000 1.023 39 L CA -0.395 54.499 54.840 0.090 0.000 0.819 39 L CB 0.689 42.832 42.059 0.141 0.000 1.212 39 L HN 0.544 nan 8.230 nan 0.000 0.420 40 F N 2.456 122.331 119.950 -0.125 0.000 2.561 40 F HA 0.933 5.460 4.527 -0.000 0.000 0.321 40 F C -0.174 175.654 175.800 0.048 0.000 1.065 40 F CA -0.647 57.311 58.000 -0.069 0.000 0.934 40 F CB 1.492 40.322 39.000 -0.282 0.000 1.215 40 F HN 0.568 nan 8.300 nan 0.000 0.471 41 S N 0.663 116.449 115.700 0.142 0.000 2.648 41 S HA 0.742 5.212 4.470 -0.000 0.000 0.305 41 S C -1.359 173.425 174.600 0.307 0.000 1.094 41 S CA -0.578 57.688 58.200 0.111 0.000 0.983 41 S CB 1.691 64.978 63.200 0.145 0.000 1.101 41 S HN 1.186 nan 8.310 nan 0.000 0.514 42 H N -1.177 118.012 119.070 0.198 0.000 2.930 42 H HA 0.485 5.041 4.556 -0.000 0.000 0.371 42 H C -2.982 172.440 175.328 0.157 0.000 1.169 42 H CA -1.887 54.316 56.048 0.259 0.000 1.157 42 H CB 1.014 31.046 29.762 0.450 0.000 1.789 42 H HN 0.390 nan 8.280 nan 0.000 0.547 43 P HA 0.016 nan 4.420 nan 0.000 0.215 43 P C 0.159 177.348 177.300 -0.186 0.000 1.157 43 P CA 1.594 64.691 63.100 -0.006 0.000 0.863 43 P CB 0.445 32.169 31.700 0.041 0.000 0.787 44 A N -0.785 121.912 122.820 -0.205 0.000 2.540 44 A HA 0.421 4.741 4.320 -0.000 0.000 0.297 44 A C -1.289 176.073 177.584 -0.370 0.000 1.056 44 A CA -0.637 51.204 52.037 -0.325 0.000 0.700 44 A CB 0.711 19.395 19.000 -0.526 0.000 1.280 44 A HN -0.176 nan 8.150 nan 0.000 0.398 45 D N 0.385 120.446 120.400 -0.565 0.000 2.382 45 D HA 0.439 5.079 4.640 -0.000 0.000 0.240 45 D C 0.261 175.886 176.300 -1.126 0.000 1.146 45 D CA 0.784 53.857 54.000 -1.546 0.000 0.897 45 D CB -0.174 40.015 40.800 -1.018 0.000 1.197 45 D HN 0.535 nan 8.370 nan 0.000 0.432 46 F N -1.365 117.532 119.950 -1.755 0.000 3.071 46 F HA -0.252 4.275 4.527 -0.000 0.000 0.295 46 F C 0.430 175.957 175.800 -0.456 0.000 0.919 46 F CA 0.613 58.130 58.000 -0.804 0.000 1.050 46 F CB -1.943 36.721 39.000 -0.559 0.000 1.040 46 F HN 0.263 nan 8.300 nan 0.000 0.692 47 T N -2.861 111.554 114.554 -0.233 0.000 2.893 47 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 47 T C -1.328 173.395 174.700 0.037 0.000 1.027 47 T CA -1.536 60.509 62.100 -0.091 0.000 0.988 47 T CB 2.937 71.742 68.868 -0.105 0.000 1.043 47 T HN -0.174 nan 8.240 nan 0.000 0.461 48 P HA -0.080 nan 4.420 nan 0.000 0.216 48 P C 1.581 178.972 177.300 0.152 0.000 1.153 48 P CA 0.676 63.837 63.100 0.101 0.000 0.848 48 P CB -0.044 31.694 31.700 0.063 0.000 0.787 49 V N 0.438 120.438 119.914 0.144 0.000 2.358 49 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 49 V C 2.947 179.193 176.094 0.254 0.000 1.047 49 V CA 2.029 64.431 62.300 0.170 0.000 1.035 49 V CB -1.530 30.385 31.823 0.153 0.000 0.658 49 V HN 0.169 nan 8.190 nan 0.000 0.452 50 C N -0.150 119.338 119.300 0.314 0.000 2.425 50 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 50 C C 2.924 178.270 174.990 0.595 0.000 1.280 50 C CA 1.547 60.865 59.018 0.500 0.000 1.744 50 C CB -1.426 26.594 27.740 0.466 0.000 1.989 50 C HN 0.616 nan 8.230 nan 0.000 0.491 51 T N 1.077 115.928 114.554 0.495 0.000 2.821 51 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 51 T C 1.978 176.831 174.700 0.254 0.000 1.046 51 T CA 2.133 64.439 62.100 0.343 0.000 1.139 51 T CB -0.549 68.501 68.868 0.302 0.000 0.871 51 T HN 0.831 nan 8.240 nan 0.000 0.454 52 T N 0.882 115.578 114.554 0.236 0.000 2.904 52 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 52 T C 1.741 176.544 174.700 0.172 0.000 1.059 52 T CA 0.962 63.166 62.100 0.175 0.000 1.137 52 T CB -0.295 68.652 68.868 0.130 0.000 0.879 52 T HN 0.443 nan 8.240 nan 0.000 0.467 53 E N 0.276 120.622 120.200 0.242 0.000 2.072 53 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 53 E C 1.783 178.541 176.600 0.262 0.000 0.985 53 E CA 0.939 57.461 56.400 0.203 0.000 0.801 53 E CB -0.307 29.565 29.700 0.288 0.000 0.750 53 E HN 0.489 nan 8.360 nan 0.000 0.452 54 F N 0.558 120.627 119.950 0.198 0.000 2.161 54 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 54 F C 2.270 178.151 175.800 0.135 0.000 1.089 54 F CA 0.831 58.935 58.000 0.174 0.000 1.282 54 F CB -0.443 38.425 39.000 -0.220 0.000 1.010 54 F HN -0.116 nan 8.300 nan 0.000 0.485 55 V N -1.439 118.599 119.914 0.206 0.000 2.379 55 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 55 V C 2.476 178.630 176.094 0.101 0.000 1.044 55 V CA 1.876 64.249 62.300 0.122 0.000 1.036 55 V CB -0.690 31.192 31.823 0.097 0.000 0.664 55 V HN 0.413 nan 8.190 nan 0.000 0.453 56 S N -0.513 115.220 115.700 0.055 0.000 2.368 56 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 56 S C 1.921 176.487 174.600 -0.056 0.000 1.030 56 S CA 1.574 59.747 58.200 -0.046 0.000 0.999 56 S CB -0.435 62.670 63.200 -0.159 0.000 0.844 56 S HN 0.509 nan 8.310 nan 0.000 0.459 57 F N 1.759 121.643 119.950 -0.110 0.000 2.146 57 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 57 F C 2.676 178.559 175.800 0.138 0.000 1.096 57 F CA 0.937 58.851 58.000 -0.143 0.000 1.275 57 F CB -0.578 38.094 39.000 -0.546 0.000 1.008 57 F HN 0.307 nan 8.300 nan 0.000 0.480 58 A N 0.260 123.333 122.820 0.423 0.000 1.902 58 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 58 A C 2.232 179.971 177.584 0.258 0.000 1.181 58 A CA 1.335 53.585 52.037 0.356 0.000 0.623 58 A CB -0.478 18.599 19.000 0.128 0.000 0.818 58 A HN 0.174 nan 8.150 nan 0.000 0.443 59 R N -0.432 120.167 120.500 0.166 0.000 2.193 59 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 59 R C 1.450 177.829 176.300 0.131 0.000 1.110 59 R CA 1.189 57.359 56.100 0.117 0.000 0.988 59 R CB -0.417 29.918 30.300 0.058 0.000 0.871 59 R HN 0.544 nan 8.270 nan 0.000 0.458 60 R N -0.665 119.934 120.500 0.166 0.000 2.393 60 R HA 0.071 4.411 4.340 -0.000 0.000 0.244 60 R C 1.308 177.787 176.300 0.299 0.000 0.920 60 R CA -0.234 55.940 56.100 0.123 0.000 1.076 60 R CB 0.003 30.315 30.300 0.019 0.000 1.119 60 R HN 0.136 nan 8.270 nan 0.000 0.524 61 Y N 1.795 122.242 120.300 0.245 0.000 2.151 61 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 61 Y C 2.132 178.159 175.900 0.211 0.000 1.166 61 Y CA 2.127 60.392 58.100 0.275 0.000 1.163 61 Y CB 0.146 38.765 38.460 0.264 0.000 0.974 61 Y HN 0.024 nan 8.280 nan 0.000 0.511 62 E N -0.052 120.234 120.200 0.143 0.000 2.107 62 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 62 E C 1.716 178.300 176.600 -0.027 0.000 0.982 62 E CA 1.564 57.978 56.400 0.022 0.000 0.809 62 E CB -0.212 29.549 29.700 0.102 0.000 0.756 62 E HN 0.481 nan 8.360 nan 0.000 0.459 63 D N -0.527 119.863 120.400 -0.017 0.000 2.117 63 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 63 D C 1.571 177.755 176.300 -0.193 0.000 0.982 63 D CA 0.896 54.839 54.000 -0.095 0.000 0.828 63 D CB -0.293 40.406 40.800 -0.168 0.000 0.967 63 D HN 0.238 nan 8.370 nan 0.000 0.464 64 F N 1.119 120.974 119.950 -0.158 0.000 2.134 64 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 64 F C 2.633 178.313 175.800 -0.201 0.000 1.097 64 F CA 0.835 58.722 58.000 -0.188 0.000 1.264 64 F CB -0.065 38.828 39.000 -0.179 0.000 1.001 64 F HN -0.116 nan 8.300 nan 0.000 0.479 65 Q N -0.000 119.748 119.800 -0.086 0.000 2.167 65 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 65 Q C 2.242 178.204 176.000 -0.064 0.000 0.970 65 Q CA 1.122 56.840 55.803 -0.141 0.000 0.855 65 Q CB -0.452 28.114 28.738 -0.287 0.000 0.911 65 Q HN 0.270 nan 8.270 nan 0.000 0.438 66 R N 0.840 121.304 120.500 -0.060 0.000 2.193 66 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 66 R C 1.679 177.951 176.300 -0.047 0.000 1.110 66 R CA 0.938 57.014 56.100 -0.039 0.000 0.988 66 R CB -0.333 29.950 30.300 -0.028 0.000 0.871 66 R HN 0.212 nan 8.270 nan 0.000 0.458 67 L N -0.709 120.471 121.223 -0.072 0.000 2.592 67 L HA 0.299 4.639 4.340 -0.000 0.000 0.227 67 L C 0.837 177.625 176.870 -0.136 0.000 1.127 67 L CA 0.409 55.176 54.840 -0.121 0.000 0.884 67 L CB 0.127 42.078 42.059 -0.180 0.000 1.065 67 L HN 0.567 nan 8.230 nan 0.000 0.457 68 G N 0.486 109.257 108.800 -0.047 0.000 2.142 68 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 68 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 68 G C -0.128 174.819 174.900 0.078 0.000 1.015 68 G CA -0.066 45.050 45.100 0.026 0.000 0.716 68 G HN 0.103 nan 8.290 nan 0.000 0.508 69 V N 0.814 120.756 119.914 0.047 0.000 2.448 69 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 69 V C -0.313 175.805 176.094 0.039 0.000 1.025 69 V CA -1.037 61.323 62.300 0.100 0.000 0.859 69 V CB 1.855 33.775 31.823 0.160 0.000 0.988 69 V HN 0.256 nan 8.190 nan 0.000 0.431 70 D N 3.397 123.794 120.400 -0.005 0.000 2.217 70 D HA 0.611 5.251 4.640 -0.000 0.000 0.248 70 D C -0.572 175.592 176.300 -0.227 0.000 1.008 70 D CA -0.212 53.742 54.000 -0.075 0.000 0.914 70 D CB 2.413 43.156 40.800 -0.095 0.000 1.182 70 D HN 0.296 nan 8.370 nan 0.000 0.451 71 L N 1.833 122.932 121.223 -0.206 0.000 2.334 71 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 71 L C -0.236 176.469 176.870 -0.275 0.000 1.014 71 L CA -0.763 53.825 54.840 -0.420 0.000 0.815 71 L CB 2.055 43.610 42.059 -0.840 0.000 1.268 71 L HN 0.206 nan 8.230 nan 0.000 0.428 72 I N 1.348 121.745 120.570 -0.289 0.000 2.571 72 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 72 I C 0.122 175.992 176.117 -0.411 0.000 1.115 72 I CA -0.186 60.988 61.300 -0.209 0.000 1.045 72 I CB 1.760 39.666 38.000 -0.157 0.000 1.238 72 I HN 0.617 nan 8.210 nan 0.000 0.424 73 G N 6.926 115.480 108.800 -0.411 0.000 2.543 73 G HA2 0.632 4.592 3.960 -0.000 0.000 0.290 73 G HA3 0.632 4.592 3.960 -0.000 0.000 0.290 73 G C -1.361 173.334 174.900 -0.341 0.000 1.310 73 G CA -0.463 44.175 45.100 -0.770 0.000 1.025 73 G HN 0.518 nan 8.290 nan 0.000 0.502 74 L N 0.111 121.204 121.223 -0.216 0.000 2.666 74 L HA 0.600 4.939 4.340 -0.000 0.000 0.259 74 L C -0.687 176.128 176.870 -0.092 0.000 0.919 74 L CA -0.363 54.431 54.840 -0.076 0.000 0.927 74 L CB 1.117 43.143 42.059 -0.056 0.000 1.423 74 L HN 1.128 nan 8.230 nan 0.000 0.426 75 S N 2.057 117.721 115.700 -0.060 0.000 2.643 75 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 75 S C 0.573 175.170 174.600 -0.005 0.000 1.166 75 S CA -0.073 58.003 58.200 -0.206 0.000 0.815 75 S CB 1.546 64.392 63.200 -0.590 0.000 1.139 75 S HN 1.279 nan 8.310 nan 0.000 0.472 76 V N -1.536 118.378 119.914 -0.001 0.000 3.510 76 V HA 0.201 4.321 4.120 -0.000 0.000 0.270 76 V C 0.167 176.275 176.094 0.023 0.000 1.201 76 V CA 0.482 62.797 62.300 0.025 0.000 1.166 76 V CB -1.384 30.445 31.823 0.009 0.000 0.825 76 V HN 0.719 nan 8.190 nan 0.000 0.484 77 D N 2.208 122.626 120.400 0.031 0.000 2.371 77 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 77 D C 0.749 176.917 176.300 -0.221 0.000 1.218 77 D CA 0.867 54.841 54.000 -0.043 0.000 0.945 77 D CB 1.432 42.227 40.800 -0.009 0.000 1.137 77 D HN 0.606 nan 8.370 nan 0.000 0.464 78 S N -1.069 114.501 115.700 -0.217 0.000 2.655 78 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 78 S C 1.405 175.662 174.600 -0.571 0.000 1.240 78 S CA -0.587 57.459 58.200 -0.257 0.000 0.986 78 S CB 1.105 64.332 63.200 0.045 0.000 0.985 78 S HN 0.334 nan 8.310 nan 0.000 0.562 79 V N -1.653 117.907 119.914 -0.589 0.000 2.809 79 V HA 0.040 4.160 4.120 -0.000 0.000 0.256 79 V C 1.699 177.502 176.094 -0.485 0.000 1.080 79 V CA 1.039 62.998 62.300 -0.570 0.000 1.102 79 V CB -1.627 29.876 31.823 -0.532 0.000 0.705 79 V HN 0.789 nan 8.190 nan 0.000 0.475 80 F N 1.215 121.128 119.950 -0.061 0.000 2.206 80 F HA 0.010 4.536 4.527 -0.000 0.000 0.298 80 F C 2.782 178.622 175.800 0.067 0.000 1.090 80 F CA 1.457 59.469 58.000 0.020 0.000 1.323 80 F CB -0.837 38.175 39.000 0.019 0.000 1.028 80 F HN 0.032 nan 8.300 nan 0.000 0.492 81 S N -0.808 115.007 115.700 0.192 0.000 2.370 81 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 81 S C 1.838 176.584 174.600 0.243 0.000 1.033 81 S CA 1.333 59.670 58.200 0.229 0.000 1.011 81 S CB -0.449 62.816 63.200 0.110 0.000 0.852 81 S HN 0.362 nan 8.310 nan 0.000 0.457 82 H N 1.245 120.386 119.070 0.119 0.000 2.319 82 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 82 H C 2.076 177.482 175.328 0.131 0.000 1.092 82 H CA 1.158 57.281 56.048 0.126 0.000 1.302 82 H CB -0.665 29.134 29.762 0.062 0.000 1.373 82 H HN 0.392 nan 8.280 nan 0.000 0.497 83 I N 0.340 121.050 120.570 0.233 0.000 2.252 83 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 83 I C 2.186 178.438 176.117 0.225 0.000 1.102 83 I CA 0.922 62.332 61.300 0.183 0.000 1.385 83 I CB -0.145 37.945 38.000 0.150 0.000 1.064 83 I HN 0.058 nan 8.210 nan 0.000 0.414 84 K N 0.069 120.654 120.400 0.308 0.000 2.147 84 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 84 K C 1.781 178.657 176.600 0.460 0.000 1.049 84 K CA 1.249 57.782 56.287 0.409 0.000 0.936 84 K CB -0.572 32.249 32.500 0.535 0.000 0.722 84 K HN 0.440 nan 8.250 nan 0.000 0.446 85 W N 2.560 123.820 121.300 -0.068 0.000 2.418 85 W HA -0.069 4.591 4.660 0.000 0.000 0.292 85 W C 1.680 178.088 176.519 -0.184 0.000 1.213 85 W CA 1.084 58.072 57.345 -0.594 0.000 1.283 85 W CB -0.059 28.852 29.460 -0.915 0.000 1.119 85 W HN -0.033 nan 8.180 nan 0.000 0.542 86 K N 0.031 120.420 120.400 -0.018 0.000 2.097 86 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 86 K C 1.898 178.486 176.600 -0.020 0.000 1.050 86 K CA 1.787 57.978 56.287 -0.161 0.000 0.938 86 K CB -0.235 32.205 32.500 -0.099 0.000 0.718 86 K HN 0.193 nan 8.250 nan 0.000 0.442 87 E N -0.307 119.958 120.200 0.107 0.000 2.077 87 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 87 E C 1.674 178.377 176.600 0.172 0.000 0.989 87 E CA 1.082 57.554 56.400 0.121 0.000 0.800 87 E CB -0.133 29.669 29.700 0.169 0.000 0.746 87 E HN 0.388 nan 8.360 nan 0.000 0.452 88 W N 1.569 122.957 121.300 0.148 0.000 2.335 88 W HA -0.201 4.459 4.660 0.000 0.000 0.311 88 W C 1.834 178.469 176.519 0.193 0.000 1.213 88 W CA 1.511 59.022 57.345 0.276 0.000 1.274 88 W CB -0.152 29.527 29.460 0.365 0.000 1.148 88 W HN -0.049 nan 8.180 nan 0.000 0.498 89 I N 0.274 121.023 120.570 0.298 0.000 2.179 89 I HA -0.326 3.843 4.170 -0.000 0.000 0.242 89 I C 2.453 178.519 176.117 -0.086 0.000 1.088 89 I CA 2.108 63.462 61.300 0.090 0.000 1.357 89 I CB -0.766 37.144 38.000 -0.150 0.000 1.051 89 I HN 0.108 nan 8.210 nan 0.000 0.409 90 E N 1.156 121.304 120.200 -0.087 0.000 2.051 90 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 90 E C 2.391 178.898 176.600 -0.155 0.000 0.991 90 E CA 1.238 57.575 56.400 -0.105 0.000 0.799 90 E CB -0.023 29.630 29.700 -0.079 0.000 0.748 90 E HN 0.275 nan 8.360 nan 0.000 0.449 91 R N -0.806 119.578 120.500 -0.193 0.000 2.073 91 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 91 R C 1.976 177.947 176.300 -0.550 0.000 1.120 91 R CA 1.586 57.486 56.100 -0.332 0.000 0.967 91 R CB -0.072 30.025 30.300 -0.339 0.000 0.862 91 R HN 0.369 nan 8.270 nan 0.000 0.436 92 H N -0.974 117.731 119.070 -0.607 0.000 2.582 92 H HA 0.136 4.692 4.556 0.000 0.000 0.269 92 H C 1.577 176.671 175.328 -0.389 0.000 0.962 92 H CA 0.727 56.403 56.048 -0.621 0.000 1.230 92 H CB 0.810 29.827 29.762 -1.242 0.000 1.445 92 H HN 0.232 nan 8.280 nan 0.000 0.528 93 I N -0.894 119.559 120.570 -0.195 0.000 4.187 93 I HA 0.133 4.303 4.170 -0.000 0.000 0.326 93 I C 1.326 177.405 176.117 -0.063 0.000 1.302 93 I CA 0.712 61.978 61.300 -0.057 0.000 1.196 93 I CB 0.661 38.682 38.000 0.034 0.000 1.095 93 I HN 0.238 nan 8.210 nan 0.000 0.411 94 G N 2.350 111.088 108.800 -0.103 0.000 2.137 94 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.237 94 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.237 94 G C 0.016 174.881 174.900 -0.058 0.000 1.002 94 G CA 0.083 45.133 45.100 -0.083 0.000 0.702 94 G HN 0.183 nan 8.290 nan 0.000 0.515 95 V N 0.857 120.736 119.914 -0.058 0.000 2.604 95 V HA 0.640 4.760 4.120 -0.000 0.000 0.305 95 V C 0.508 176.558 176.094 -0.073 0.000 1.043 95 V CA -1.184 61.089 62.300 -0.045 0.000 0.888 95 V CB 1.907 33.718 31.823 -0.018 0.000 0.995 95 V HN 0.334 nan 8.190 nan 0.000 0.429 96 R N 4.072 124.526 120.500 -0.077 0.000 2.265 96 R HA 0.451 4.791 4.340 -0.000 0.000 0.319 96 R C -1.029 175.174 176.300 -0.163 0.000 1.006 96 R CA -0.667 55.368 56.100 -0.109 0.000 0.880 96 R CB 1.172 31.418 30.300 -0.091 0.000 1.077 96 R HN 0.477 nan 8.270 nan 0.000 0.454 97 I N 7.714 128.146 120.570 -0.230 0.000 2.337 97 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 97 I C -1.181 174.660 176.117 -0.460 0.000 1.046 97 I CA -2.552 58.504 61.300 -0.406 0.000 1.324 97 I CB 1.211 38.922 38.000 -0.480 0.000 1.409 97 I HN 0.428 nan 8.210 nan 0.000 0.494 98 P HA 0.071 nan 4.420 nan 0.000 0.261 98 P C -0.205 176.993 177.300 -0.170 0.000 1.268 98 P CA 0.354 63.217 63.100 -0.395 0.000 0.833 98 P CB 0.202 31.487 31.700 -0.692 0.000 1.231 99 F N 0.017 119.910 119.950 -0.096 0.000 2.541 99 F HA 0.828 5.354 4.527 -0.000 0.000 0.331 99 F C -2.741 172.886 175.800 -0.288 0.000 1.057 99 F CA -3.808 54.162 58.000 -0.050 0.000 0.975 99 F CB -0.433 38.572 39.000 0.010 0.000 1.246 99 F HN -0.349 nan 8.300 nan 0.000 0.484 100 P HA 0.396 nan 4.420 nan 0.000 0.276 100 P C -0.871 176.346 177.300 -0.139 0.000 1.244 100 P CA -0.122 62.617 63.100 -0.602 0.000 0.801 100 P CB 1.756 33.153 31.700 -0.505 0.000 1.006 101 I N 1.399 121.880 120.570 -0.149 0.000 2.466 101 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 101 I C 0.529 176.633 176.117 -0.023 0.000 1.026 101 I CA -1.108 60.120 61.300 -0.121 0.000 1.078 101 I CB 1.783 39.557 38.000 -0.377 0.000 1.249 101 I HN 0.150 nan 8.210 nan 0.000 0.429 102 I N 4.567 125.131 120.570 -0.010 0.000 2.638 102 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 102 I C 0.610 176.866 176.117 0.232 0.000 1.088 102 I CA 0.032 61.369 61.300 0.063 0.000 1.397 102 I CB 1.094 39.103 38.000 0.016 0.000 1.414 102 I HN 0.658 nan 8.210 nan 0.000 0.566 103 A N 3.906 126.825 122.820 0.165 0.000 2.304 103 A HA 0.434 4.754 4.320 -0.000 0.000 0.314 103 A C -0.584 177.024 177.584 0.039 0.000 1.187 103 A CA -0.344 51.763 52.037 0.118 0.000 0.810 103 A CB 0.637 19.558 19.000 -0.131 0.000 1.183 103 A HN 0.708 nan 8.150 nan 0.000 0.487 104 D N 3.094 123.518 120.400 0.040 0.000 2.886 104 D HA 0.353 4.993 4.640 -0.000 0.000 0.355 104 D C -2.729 173.574 176.300 0.004 0.000 1.274 104 D CA -1.665 52.346 54.000 0.018 0.000 0.836 104 D CB 0.507 41.324 40.800 0.029 0.000 1.109 104 D HN 0.210 nan 8.370 nan 0.000 0.488 105 P HA 0.090 nan 4.420 nan 0.000 0.268 105 P C 0.206 177.500 177.300 -0.009 0.000 1.205 105 P CA 0.271 63.366 63.100 -0.009 0.000 0.771 105 P CB 0.934 32.630 31.700 -0.006 0.000 0.858 106 Q N 1.741 121.531 119.800 -0.016 0.000 6.027 106 Q HA -0.151 4.189 4.340 -0.000 0.000 0.290 106 Q C 1.134 177.125 176.000 -0.014 0.000 1.224 106 Q CA 1.794 57.588 55.803 -0.015 0.000 0.731 106 Q CB -2.485 26.248 28.738 -0.009 0.000 0.521 106 Q HN 0.875 nan 8.270 nan 0.000 0.977 107 G N 0.037 108.832 108.800 -0.009 0.000 2.198 107 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 107 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 107 G C 0.688 175.591 174.900 0.004 0.000 1.042 107 G CA 1.442 46.541 45.100 -0.001 0.000 0.791 107 G HN 0.386 nan 8.290 nan 0.000 0.502 108 T N -0.359 114.196 114.554 0.001 0.000 2.777 108 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 108 T C 2.617 177.317 174.700 -0.001 0.000 1.040 108 T CA 1.710 63.809 62.100 -0.002 0.000 1.141 108 T CB -0.048 68.817 68.868 -0.005 0.000 0.868 108 T HN 0.319 nan 8.240 nan 0.000 0.444 109 V N 1.635 121.553 119.914 0.006 0.000 2.379 109 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 109 V C 2.891 178.998 176.094 0.022 0.000 1.044 109 V CA 1.492 63.795 62.300 0.007 0.000 1.036 109 V CB -1.188 30.650 31.823 0.025 0.000 0.664 109 V HN 0.500 nan 8.190 nan 0.000 0.453 110 A N 0.236 123.082 122.820 0.042 0.000 1.908 110 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 110 A C 2.359 179.991 177.584 0.079 0.000 1.181 110 A CA 2.009 54.093 52.037 0.079 0.000 0.627 110 A CB -0.470 18.574 19.000 0.074 0.000 0.818 110 A HN 0.510 nan 8.150 nan 0.000 0.445 111 R N -1.007 119.518 120.500 0.041 0.000 2.092 111 R HA 0.023 4.363 4.340 -0.000 0.000 0.231 111 R C 2.347 178.662 176.300 0.024 0.000 1.119 111 R CA 1.026 57.144 56.100 0.031 0.000 0.970 111 R CB -0.208 30.098 30.300 0.009 0.000 0.864 111 R HN 0.339 nan 8.270 nan 0.000 0.440 112 R N 0.447 120.947 120.500 0.000 0.000 2.148 112 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 112 R C 1.670 177.954 176.300 -0.027 0.000 1.103 112 R CA 1.009 57.089 56.100 -0.034 0.000 0.983 112 R CB -0.075 30.172 30.300 -0.089 0.000 0.874 112 R HN 0.297 nan 8.270 nan 0.000 0.451 113 L N -0.626 120.616 121.223 0.030 0.000 2.607 113 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 113 L C 0.838 177.928 176.870 0.368 0.000 1.123 113 L CA 0.241 55.158 54.840 0.128 0.000 0.890 113 L CB 0.233 42.305 42.059 0.022 0.000 1.103 113 L HN 0.277 nan 8.230 nan 0.000 0.468 114 G N 1.035 109.967 108.800 0.221 0.000 2.246 114 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 114 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 114 G C 0.498 175.590 174.900 0.321 0.000 1.055 114 G CA 0.163 45.380 45.100 0.196 0.000 0.851 114 G HN 0.360 nan 8.290 nan 0.000 0.500 115 L N -1.043 120.377 121.223 0.329 0.000 2.592 115 L HA 0.375 4.715 4.340 -0.000 0.000 0.227 115 L C 1.174 178.228 176.870 0.306 0.000 1.127 115 L CA 0.072 55.140 54.840 0.381 0.000 0.884 115 L CB 0.237 42.497 42.059 0.335 0.000 1.065 115 L HN 0.242 nan 8.230 nan 0.000 0.457 116 L N -0.119 121.250 121.223 0.244 0.000 2.262 116 L HA 0.322 4.662 4.340 -0.000 0.000 0.288 116 L C -0.105 176.897 176.870 0.220 0.000 1.035 116 L CA -0.390 54.562 54.840 0.185 0.000 0.820 116 L CB 0.603 42.712 42.059 0.083 0.000 1.204 116 L HN 0.081 nan 8.230 nan 0.000 0.424 117 H N 1.236 120.316 119.070 0.016 0.000 3.047 117 H HA 0.469 5.025 4.556 -0.000 0.000 0.253 117 H C 0.698 176.023 175.328 -0.004 0.000 1.587 117 H CA -0.042 55.998 56.048 -0.014 0.000 1.652 117 H CB 1.077 30.828 29.762 -0.018 0.000 1.618 117 H HN 0.503 nan 8.280 nan 0.000 0.956 118 A N -0.129 122.772 122.820 0.135 0.000 2.178 118 A HA -0.027 4.293 4.320 -0.000 0.000 0.211 118 A C 1.601 179.226 177.584 0.069 0.000 1.157 118 A CA 0.963 53.038 52.037 0.063 0.000 0.780 118 A CB -0.516 18.500 19.000 0.026 0.000 0.828 118 A HN 0.766 nan 8.150 nan 0.000 0.476 119 E N -0.629 119.626 120.200 0.093 0.000 2.489 119 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 119 E C 0.136 176.778 176.600 0.070 0.000 1.057 119 E CA 0.706 57.148 56.400 0.071 0.000 0.866 119 E CB 0.024 29.765 29.700 0.069 0.000 0.916 119 E HN 0.256 nan 8.360 nan 0.000 0.500 120 S N -0.980 114.765 115.700 0.076 0.000 2.592 120 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 120 S C -0.186 174.438 174.600 0.039 0.000 1.169 120 S CA -0.113 58.126 58.200 0.065 0.000 0.958 120 S CB 1.486 64.747 63.200 0.101 0.000 1.095 120 S HN 0.223 nan 8.310 nan 0.000 0.471 121 A N 3.299 126.124 122.820 0.008 0.000 2.208 121 A HA 0.222 4.542 4.320 -0.000 0.000 0.209 121 A C 1.732 179.279 177.584 -0.061 0.000 1.161 121 A CA 1.405 53.433 52.037 -0.014 0.000 0.782 121 A CB -0.374 18.614 19.000 -0.019 0.000 0.816 121 A HN 0.763 nan 8.150 nan 0.000 0.477 122 T N -1.677 112.810 114.554 -0.113 0.000 3.026 122 T HA 0.201 4.551 4.350 -0.000 0.000 0.245 122 T C 0.289 174.710 174.700 -0.466 0.000 1.004 122 T CA 0.042 61.971 62.100 -0.285 0.000 1.069 122 T CB -0.048 68.632 68.868 -0.315 0.000 1.005 122 T HN 0.502 nan 8.240 nan 0.000 0.472 123 H N 1.817 120.894 119.070 0.012 0.000 2.621 123 H HA 0.412 4.968 4.556 -0.000 0.000 0.360 123 H C 0.240 175.585 175.328 0.029 0.000 1.163 123 H CA -0.316 55.733 56.048 0.002 0.000 1.194 123 H CB 1.467 31.224 29.762 -0.008 0.000 1.649 123 H HN 0.328 nan 8.280 nan 0.000 0.532 124 T N -0.893 113.741 114.554 0.133 0.000 2.856 124 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 124 T C 1.182 175.964 174.700 0.135 0.000 1.062 124 T CA -0.631 61.546 62.100 0.130 0.000 1.083 124 T CB 0.395 69.333 68.868 0.117 0.000 0.984 124 T HN 0.392 nan 8.240 nan 0.000 0.542 125 V N 0.295 120.280 119.914 0.119 0.000 3.815 125 V HA 0.472 4.592 4.120 -0.000 0.000 0.269 125 V C 0.573 176.770 176.094 0.172 0.000 0.928 125 V CA -1.176 61.178 62.300 0.089 0.000 0.912 125 V CB -0.200 31.556 31.823 -0.111 0.000 1.227 125 V HN 0.886 nan 8.190 nan 0.000 0.404 126 R N 0.830 121.452 120.500 0.203 0.000 2.666 126 R HA 0.528 4.868 4.340 -0.000 0.000 0.275 126 R C 0.175 176.610 176.300 0.225 0.000 1.266 126 R CA 0.137 56.388 56.100 0.252 0.000 1.401 126 R CB 0.634 31.089 30.300 0.258 0.000 1.145 126 R HN 0.988 nan 8.270 nan 0.000 0.581 127 G N 0.536 109.462 108.800 0.210 0.000 2.477 127 G HA2 0.500 4.460 3.960 -0.000 0.000 0.304 127 G HA3 0.500 4.460 3.960 -0.000 0.000 0.304 127 G C -0.768 174.157 174.900 0.042 0.000 1.175 127 G CA -0.331 44.789 45.100 0.033 0.000 0.907 127 G HN 0.206 nan 8.290 nan 0.000 0.509 128 V N 0.569 120.367 119.914 -0.193 0.000 2.612 128 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 128 V C -1.367 174.607 176.094 -0.201 0.000 1.059 128 V CA -0.594 61.683 62.300 -0.038 0.000 0.886 128 V CB 1.436 33.242 31.823 -0.029 0.000 1.007 128 V HN 0.579 nan 8.190 nan 0.000 0.426 129 F N 4.760 124.696 119.950 -0.024 0.000 2.467 129 F HA 0.641 5.168 4.527 -0.000 0.000 0.336 129 F C 0.144 175.871 175.800 -0.121 0.000 1.123 129 F CA -0.689 57.289 58.000 -0.036 0.000 0.964 129 F CB 1.668 40.713 39.000 0.075 0.000 1.136 129 F HN 0.243 nan 8.300 nan 0.000 0.447 130 I N 4.504 125.107 120.570 0.054 0.000 2.330 130 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 130 I C -0.913 175.145 176.117 -0.098 0.000 1.001 130 I CA -0.769 60.534 61.300 0.005 0.000 1.193 130 I CB 1.280 39.338 38.000 0.097 0.000 1.345 130 I HN 0.193 nan 8.210 nan 0.000 0.461 131 V N 5.339 125.030 119.914 -0.372 0.000 2.487 131 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 131 V C -0.326 175.404 176.094 -0.608 0.000 1.028 131 V CA -0.801 61.131 62.300 -0.612 0.000 0.860 131 V CB 1.843 32.880 31.823 -1.310 0.000 0.991 131 V HN 0.794 nan 8.190 nan 0.000 0.427 132 D N 4.247 124.164 120.400 -0.805 0.000 2.433 132 D HA 0.373 5.013 4.640 -0.000 0.000 0.255 132 D C 1.080 176.836 176.300 -0.906 0.000 1.226 132 D CA -0.077 52.965 54.000 -1.597 0.000 1.015 132 D CB 1.146 40.909 40.800 -1.728 0.000 1.091 132 D HN 0.524 nan 8.370 nan 0.000 0.527 133 A N -0.672 121.565 122.820 -0.972 0.000 2.239 133 A HA -0.023 4.297 4.320 -0.000 0.000 0.209 133 A C 1.453 178.945 177.584 -0.154 0.000 1.171 133 A CA 0.312 52.176 52.037 -0.289 0.000 0.768 133 A CB -0.617 18.355 19.000 -0.047 0.000 0.790 133 A HN 0.496 nan 8.150 nan 0.000 0.478 134 R N -1.381 118.991 120.500 -0.213 0.000 2.468 134 R HA 0.303 4.643 4.340 -0.000 0.000 0.280 134 R C 1.119 177.384 176.300 -0.058 0.000 0.963 134 R CA 0.432 56.474 56.100 -0.097 0.000 1.083 134 R CB 0.208 30.450 30.300 -0.097 0.000 1.200 134 R HN 0.530 nan 8.270 nan 0.000 0.541 135 G N 0.868 109.630 108.800 -0.063 0.000 2.159 135 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 135 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 135 G C 0.113 175.020 174.900 0.012 0.000 0.977 135 G CA 0.043 45.170 45.100 0.046 0.000 0.652 135 G HN 0.152 nan 8.290 nan 0.000 0.531 136 V N 1.666 121.516 119.914 -0.108 0.000 2.439 136 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 136 V C 1.051 177.089 176.094 -0.094 0.000 1.039 136 V CA -0.737 61.518 62.300 -0.074 0.000 0.913 136 V CB 1.651 33.417 31.823 -0.096 0.000 0.983 136 V HN 0.303 nan 8.190 nan 0.000 0.460 137 I N 6.229 126.813 120.570 0.023 0.000 2.452 137 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 137 I C 1.159 177.291 176.117 0.025 0.000 1.079 137 I CA -0.092 61.255 61.300 0.078 0.000 1.387 137 I CB 0.623 38.756 38.000 0.222 0.000 1.404 137 I HN 0.614 nan 8.210 nan 0.000 0.522 138 R N 3.325 123.827 120.500 0.004 0.000 2.279 138 R HA 0.341 4.681 4.340 -0.000 0.000 0.195 138 R C 0.135 176.459 176.300 0.041 0.000 0.905 138 R CA 0.288 56.398 56.100 0.018 0.000 1.044 138 R CB 0.584 30.905 30.300 0.035 0.000 1.056 138 R HN 0.575 nan 8.270 nan 0.000 0.535 142 Y N 1.694 122.069 120.300 0.124 0.000 2.447 142 Y HA 0.565 5.115 4.550 0.000 0.000 0.325 142 Y C -0.610 175.368 175.900 0.130 0.000 0.976 142 Y CA -0.580 57.574 58.100 0.090 0.000 1.280 142 Y CB 1.281 39.733 38.460 -0.013 0.000 1.104 142 Y HN 0.284 nan 8.280 nan 0.000 0.486 143 Y N 5.053 125.413 120.300 0.100 0.000 2.376 143 Y HA 0.439 4.989 4.550 0.000 0.000 0.325 143 Y C -1.976 173.960 175.900 0.061 0.000 1.199 143 Y CA -2.581 55.563 58.100 0.074 0.000 1.206 143 Y CB 1.141 39.644 38.460 0.072 0.000 1.229 143 Y HN 0.352 nan 8.280 nan 0.000 0.480 147 L N 1.878 123.187 121.223 0.143 0.000 2.404 147 L HA 0.700 5.040 4.340 -0.000 0.000 0.272 147 L C 0.069 177.074 176.870 0.224 0.000 0.980 147 L CA -0.603 54.341 54.840 0.173 0.000 0.836 147 L CB 1.646 43.823 42.059 0.197 0.000 1.238 147 L HN 0.209 nan 8.230 nan 0.000 0.408 148 G N 3.618 112.512 108.800 0.156 0.000 2.539 148 G HA2 0.399 4.359 3.960 -0.000 0.000 0.258 148 G HA3 0.399 4.359 3.960 -0.000 0.000 0.258 148 G C -0.192 174.725 174.900 0.028 0.000 1.202 148 G CA -0.494 44.667 45.100 0.102 0.000 0.851 148 G HN 0.645 nan 8.290 nan 0.000 0.556 149 R N -0.995 119.383 120.500 -0.202 0.000 2.637 149 R HA 0.328 4.668 4.340 -0.000 0.000 0.269 149 R C -0.476 175.644 176.300 -0.301 0.000 1.089 149 R CA -0.622 55.150 56.100 -0.547 0.000 1.177 149 R CB 0.685 30.572 30.300 -0.689 0.000 1.091 149 R HN 0.323 nan 8.270 nan 0.000 0.540 150 L N 2.119 123.181 121.223 -0.268 0.000 2.277 150 L HA 0.179 4.519 4.340 -0.000 0.000 0.284 150 L C 0.310 177.013 176.870 -0.278 0.000 1.028 150 L CA 0.031 54.767 54.840 -0.173 0.000 0.835 150 L CB 1.690 43.718 42.059 -0.053 0.000 1.215 150 L HN 0.508 nan 8.230 nan 0.000 0.425 151 V N 3.369 123.051 119.914 -0.385 0.000 2.667 151 V HA -0.108 4.012 4.120 -0.000 0.000 0.252 151 V C 1.501 177.368 176.094 -0.379 0.000 1.065 151 V CA 1.340 63.319 62.300 -0.534 0.000 1.083 151 V CB -0.669 30.649 31.823 -0.842 0.000 0.692 151 V HN 0.760 nan 8.190 nan 0.000 0.468 152 D N 0.324 120.546 120.400 -0.298 0.000 2.263 152 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 152 D C 2.144 178.305 176.300 -0.232 0.000 0.971 152 D CA 1.258 55.084 54.000 -0.290 0.000 0.867 152 D CB 0.095 40.803 40.800 -0.154 0.000 0.929 152 D HN 0.551 nan 8.370 nan 0.000 0.492 153 E N 0.836 120.943 120.200 -0.155 0.000 2.285 153 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 153 E C 2.012 178.556 176.600 -0.093 0.000 0.997 153 E CA 0.394 56.746 56.400 -0.080 0.000 0.845 153 E CB -0.244 29.441 29.700 -0.025 0.000 0.782 153 E HN 0.274 nan 8.360 nan 0.000 0.491 154 I N 0.114 120.606 120.570 -0.131 0.000 2.353 154 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 154 I C 2.233 178.281 176.117 -0.114 0.000 1.119 154 I CA 0.685 61.962 61.300 -0.039 0.000 1.417 154 I CB -0.214 37.825 38.000 0.064 0.000 1.078 154 I HN 0.151 nan 8.210 nan 0.000 0.421 155 L N 0.338 121.297 121.223 -0.439 0.000 2.027 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 155 L C 2.845 179.452 176.870 -0.439 0.000 1.074 155 L CA 1.328 55.655 54.840 -0.854 0.000 0.745 155 L CB -0.491 40.582 42.059 -1.644 0.000 0.898 155 L HN 0.195 nan 8.230 nan 0.000 0.433 156 R N 0.456 120.831 120.500 -0.209 0.000 2.091 156 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 156 R C 2.298 178.636 176.300 0.063 0.000 1.136 156 R CA 1.607 57.771 56.100 0.105 0.000 0.959 156 R CB -0.288 30.088 30.300 0.127 0.000 0.856 156 R HN 0.304 nan 8.270 nan 0.000 0.437 157 I N 0.070 120.643 120.570 0.005 0.000 2.163 157 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 157 I C 2.275 178.382 176.117 -0.017 0.000 1.085 157 I CA 1.166 62.476 61.300 0.017 0.000 1.347 157 I CB -0.162 37.853 38.000 0.025 0.000 1.044 157 I HN 0.050 nan 8.210 nan 0.000 0.408 158 V N 0.615 120.490 119.914 -0.066 0.000 2.358 158 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 158 V C 2.567 178.506 176.094 -0.259 0.000 1.047 158 V CA 1.577 63.769 62.300 -0.180 0.000 1.035 158 V CB -0.664 31.037 31.823 -0.204 0.000 0.658 158 V HN 0.352 nan 8.190 nan 0.000 0.452 159 K N 0.643 120.966 120.400 -0.130 0.000 2.032 159 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 159 K C 2.213 178.757 176.600 -0.094 0.000 1.048 159 K CA 1.959 58.206 56.287 -0.066 0.000 0.927 159 K CB -0.652 31.948 32.500 0.167 0.000 0.712 159 K HN 0.428 nan 8.250 nan 0.000 0.441 160 A N 1.135 123.923 122.820 -0.055 0.000 1.933 160 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 160 A C 2.154 179.628 177.584 -0.183 0.000 1.175 160 A CA 1.068 52.983 52.037 -0.203 0.000 0.628 160 A CB -0.428 18.516 19.000 -0.093 0.000 0.814 160 A HN 0.239 nan 8.150 nan 0.000 0.444 161 L N 0.026 121.193 121.223 -0.094 0.000 2.017 161 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 161 L C 2.347 179.224 176.870 0.013 0.000 1.073 161 L CA 2.019 56.865 54.840 0.010 0.000 0.745 161 L CB -1.000 41.147 42.059 0.147 0.000 0.894 161 L HN 0.395 nan 8.230 nan 0.000 0.432 162 K N -0.887 119.425 120.400 -0.146 0.000 2.057 162 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 162 K C 2.149 178.706 176.600 -0.073 0.000 1.049 162 K CA 1.037 57.252 56.287 -0.120 0.000 0.931 162 K CB -0.273 32.023 32.500 -0.341 0.000 0.714 162 K HN 0.228 nan 8.250 nan 0.000 0.440 163 L N 0.195 121.337 121.223 -0.135 0.000 2.046 163 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 163 L C 2.514 179.303 176.870 -0.135 0.000 1.077 163 L CA 1.483 56.236 54.840 -0.145 0.000 0.747 163 L CB -0.682 41.226 42.059 -0.252 0.000 0.896 163 L HN 0.372 nan 8.230 nan 0.000 0.432 164 G N -0.930 107.778 108.800 -0.153 0.000 2.408 164 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 164 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 164 G C 1.110 175.985 174.900 -0.041 0.000 1.150 164 G CA 0.749 45.777 45.100 -0.121 0.000 0.776 164 G HN 0.292 nan 8.290 nan 0.000 0.542 165 D N 0.694 121.100 120.400 0.011 0.000 2.144 165 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 165 D C 2.960 179.285 176.300 0.041 0.000 0.984 165 D CA 1.588 55.622 54.000 0.057 0.000 0.834 165 D CB -0.160 40.728 40.800 0.148 0.000 0.955 165 D HN 0.475 nan 8.370 nan 0.000 0.465 166 S N -0.594 115.122 115.700 0.026 0.000 2.458 166 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 166 S C 1.555 176.161 174.600 0.010 0.000 1.019 166 S CA 0.086 58.301 58.200 0.024 0.000 0.937 166 S CB 0.046 63.259 63.200 0.022 0.000 0.788 166 S HN 0.027 nan 8.310 nan 0.000 0.511 167 L N 1.240 122.457 121.223 -0.010 0.000 2.592 167 L HA 0.402 4.742 4.340 -0.000 0.000 0.227 167 L C 0.492 177.359 176.870 -0.005 0.000 1.127 167 L CA 0.388 55.224 54.840 -0.006 0.000 0.884 167 L CB -1.329 40.717 42.059 -0.023 0.000 1.065 167 L HN 0.305 nan 8.230 nan 0.000 0.457 168 K N 0.930 121.324 120.400 -0.009 0.000 3.393 168 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 168 K C -0.276 176.304 176.600 -0.033 0.000 1.004 168 K CA 0.358 56.639 56.287 -0.011 0.000 0.764 168 K CB -0.889 31.616 32.500 0.007 0.000 1.373 168 K HN 0.166 nan 8.250 nan 0.000 0.458 169 R N -0.525 119.939 120.500 -0.059 0.000 2.771 169 R HA 0.636 4.976 4.340 -0.000 0.000 0.274 169 R C -0.419 175.812 176.300 -0.115 0.000 0.987 169 R CA -0.520 55.527 56.100 -0.089 0.000 0.908 169 R CB 1.871 32.110 30.300 -0.102 0.000 1.213 169 R HN 0.274 nan 8.270 nan 0.000 0.468 170 A N 1.331 124.078 122.820 -0.122 0.000 2.282 170 A HA 0.663 4.983 4.320 -0.000 0.000 0.319 170 A C -0.454 177.021 177.584 -0.181 0.000 1.121 170 A CA -0.543 51.416 52.037 -0.129 0.000 0.836 170 A CB 0.996 19.932 19.000 -0.106 0.000 1.146 170 A HN 0.315 nan 8.150 nan 0.000 0.494 171 V N 3.234 123.036 119.914 -0.186 0.000 2.417 171 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 171 V C -1.899 174.135 176.094 -0.100 0.000 1.024 171 V CA -1.180 60.973 62.300 -0.245 0.000 0.861 171 V CB 1.242 32.889 31.823 -0.293 0.000 0.985 171 V HN 0.932 nan 8.190 nan 0.000 0.436 172 P HA 0.335 nan 4.420 nan 0.000 0.274 172 P C -0.307 177.039 177.300 0.077 0.000 1.256 172 P CA -0.307 62.800 63.100 0.011 0.000 0.795 172 P CB 0.876 32.585 31.700 0.016 0.000 1.038 173 A N 1.281 124.131 122.820 0.050 0.000 2.561 173 A HA 0.018 4.338 4.320 -0.000 0.000 0.234 173 A C 0.805 178.437 177.584 0.080 0.000 1.055 173 A CA 0.676 52.747 52.037 0.057 0.000 0.756 173 A CB -0.941 18.081 19.000 0.037 0.000 0.986 173 A HN 0.751 nan 8.150 nan 0.000 0.505 174 D N -0.977 119.471 120.400 0.080 0.000 3.059 174 D HA -0.188 4.452 4.640 -0.000 0.000 0.220 174 D C -0.192 176.154 176.300 0.075 0.000 1.169 174 D CA 1.596 55.632 54.000 0.061 0.000 0.902 174 D CB -1.840 38.970 40.800 0.017 0.000 1.116 174 D HN 0.779 nan 8.370 nan 0.000 0.417 175 W N 2.826 124.108 121.300 -0.031 0.000 2.170 175 W HA 0.177 4.837 4.660 -0.000 0.000 0.342 175 W C -1.414 175.088 176.519 -0.029 0.000 1.294 175 W CA -0.849 56.475 57.345 -0.035 0.000 1.246 175 W CB 0.478 29.918 29.460 -0.034 0.000 1.156 175 W HN -0.151 nan 8.180 nan 0.000 0.572 176 P HA -0.014 nan 4.420 nan 0.000 0.255 176 P C -0.434 176.464 177.300 -0.669 0.000 1.301 176 P CA 0.736 62.894 63.100 -1.570 0.000 0.817 176 P CB 0.245 30.887 31.700 -1.764 0.000 1.259 177 N N 0.828 119.317 118.700 -0.350 0.000 2.635 177 N HA 0.048 4.787 4.740 -0.000 0.000 0.307 177 N C 0.060 175.505 175.510 -0.109 0.000 1.433 177 N CA -0.169 52.758 53.050 -0.205 0.000 0.973 177 N CB -0.222 38.171 38.487 -0.156 0.000 1.304 177 N HN 0.221 nan 8.380 nan 0.000 0.507 178 N N 1.071 119.723 118.700 -0.080 0.000 2.492 178 N HA -0.026 4.714 4.740 -0.000 0.000 0.262 178 N C 0.568 176.045 175.510 -0.055 0.000 1.202 178 N CA 0.311 53.343 53.050 -0.031 0.000 0.926 178 N CB 1.160 39.653 38.487 0.011 0.000 1.078 178 N HN 0.133 nan 8.380 nan 0.000 0.454 179 E N 2.681 122.855 120.200 -0.043 0.000 2.338 179 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 179 E C 1.185 177.745 176.600 -0.067 0.000 1.007 179 E CA 0.986 57.357 56.400 -0.048 0.000 0.849 179 E CB 0.229 29.910 29.700 -0.033 0.000 0.774 179 E HN 0.665 nan 8.360 nan 0.000 0.506 180 I N -0.222 120.296 120.570 -0.085 0.000 2.810 180 I HA 0.009 4.179 4.170 -0.000 0.000 0.262 180 I C 1.823 177.802 176.117 -0.230 0.000 1.131 180 I CA 0.570 61.784 61.300 -0.143 0.000 1.453 180 I CB 0.275 38.184 38.000 -0.150 0.000 1.161 180 I HN 0.090 nan 8.210 nan 0.000 0.444 181 I N -2.445 117.963 120.570 -0.269 0.000 4.147 181 I HA 0.568 4.738 4.170 -0.000 0.000 0.329 181 I C 1.122 177.140 176.117 -0.164 0.000 1.424 181 I CA -0.032 61.015 61.300 -0.422 0.000 1.127 181 I CB 0.248 37.615 38.000 -1.054 0.000 1.128 181 I HN 0.214 nan 8.210 nan 0.000 0.417 182 G N 3.802 112.545 108.800 -0.095 0.000 2.602 182 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.310 182 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.310 182 G C 0.595 175.450 174.900 -0.074 0.000 1.183 182 G CA 0.811 45.869 45.100 -0.071 0.000 0.979 182 G HN 0.768 nan 8.290 nan 0.000 0.545 183 E N 1.663 121.832 120.200 -0.051 0.000 2.419 183 E HA 0.431 4.781 4.350 -0.000 0.000 0.190 183 E C 1.200 178.033 176.600 0.388 0.000 1.040 183 E CA 0.216 56.589 56.400 -0.045 0.000 0.900 183 E CB 0.058 29.680 29.700 -0.130 0.000 1.054 183 E HN 0.863 nan 8.360 nan 0.000 0.462 184 G N 1.307 110.276 108.800 0.281 0.000 2.636 184 G HA2 0.365 4.325 3.960 -0.000 0.000 0.246 184 G HA3 0.365 4.325 3.960 -0.000 0.000 0.246 184 G C -0.350 174.744 174.900 0.323 0.000 1.216 184 G CA -0.397 44.931 45.100 0.381 0.000 0.854 184 G HN 0.134 nan 8.290 nan 0.000 0.572 185 L N -0.441 120.941 121.223 0.265 0.000 2.323 185 L HA 0.522 4.862 4.340 -0.000 0.000 0.265 185 L C -0.263 176.669 176.870 0.104 0.000 1.012 185 L CA -0.928 53.947 54.840 0.059 0.000 0.820 185 L CB 2.262 44.285 42.059 -0.060 0.000 1.334 185 L HN 0.314 nan 8.230 nan 0.000 0.427 186 I N 1.327 121.875 120.570 -0.036 0.000 2.359 186 I HA 0.247 4.417 4.170 -0.000 0.000 0.294 186 I C -0.279 175.768 176.117 -0.116 0.000 0.987 186 I CA -0.761 60.494 61.300 -0.074 0.000 1.225 186 I CB 1.958 39.843 38.000 -0.193 0.000 1.366 186 I HN 0.172 nan 8.210 nan 0.000 0.466 187 V N 8.552 128.363 119.914 -0.172 0.000 2.555 187 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 187 V C -1.932 174.069 176.094 -0.154 0.000 1.044 187 V CA -1.486 60.668 62.300 -0.243 0.000 1.026 187 V CB 0.292 31.800 31.823 -0.525 0.000 0.981 187 V HN 0.586 nan 8.190 nan 0.000 0.480 188 P HA 0.118 nan 4.420 nan 0.000 0.264 188 P C -2.300 174.999 177.300 -0.003 0.000 1.183 188 P CA -0.878 62.194 63.100 -0.046 0.000 0.763 188 P CB -0.322 31.366 31.700 -0.021 0.000 0.807 189 P HA 0.142 nan 4.420 nan 0.000 0.269 189 P C -2.477 174.941 177.300 0.197 0.000 1.215 189 P CA -1.255 61.925 63.100 0.133 0.000 0.780 189 P CB -0.623 31.168 31.700 0.150 0.000 0.898 190 P HA 0.069 nan 4.420 nan 0.000 0.271 190 P C 0.705 178.173 177.300 0.280 0.000 1.218 190 P CA 0.193 63.458 63.100 0.274 0.000 0.780 190 P CB 0.062 31.955 31.700 0.322 0.000 0.901 191 T N -2.846 111.800 114.554 0.154 0.000 3.085 191 T HA 0.206 4.556 4.350 -0.000 0.000 0.264 191 T C 0.462 175.195 174.700 0.056 0.000 1.019 191 T CA -0.086 62.088 62.100 0.123 0.000 0.910 191 T CB -0.549 68.369 68.868 0.084 0.000 1.059 191 T HN 0.567 nan 8.240 nan 0.000 0.542 192 T N -1.954 112.608 114.554 0.015 0.000 2.903 192 T HA 0.513 4.862 4.350 -0.000 0.000 0.299 192 T C 0.679 175.308 174.700 -0.118 0.000 1.093 192 T CA -0.646 61.431 62.100 -0.039 0.000 1.002 192 T CB 2.594 71.449 68.868 -0.021 0.000 1.127 192 T HN 0.008 nan 8.240 nan 0.000 0.488 193 E N 0.566 120.677 120.200 -0.149 0.000 2.085 193 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 193 E C 1.060 177.562 176.600 -0.163 0.000 0.994 193 E CA 1.940 58.210 56.400 -0.216 0.000 0.801 193 E CB -0.102 29.508 29.700 -0.150 0.000 0.743 193 E HN 0.692 nan 8.360 nan 0.000 0.453 194 D N -0.176 120.169 120.400 -0.092 0.000 2.183 194 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 194 D C 1.740 178.017 176.300 -0.039 0.000 0.969 194 D CA 0.700 54.665 54.000 -0.060 0.000 0.842 194 D CB -0.206 40.574 40.800 -0.033 0.000 0.957 194 D HN 0.327 nan 8.370 nan 0.000 0.484 195 Q N 0.184 119.967 119.800 -0.028 0.000 2.167 195 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 195 Q C 1.924 177.944 176.000 0.034 0.000 0.970 195 Q CA 1.149 56.963 55.803 0.018 0.000 0.855 195 Q CB 0.082 28.843 28.738 0.039 0.000 0.911 195 Q HN 0.183 nan 8.270 nan 0.000 0.438 196 A N 0.760 123.555 122.820 -0.042 0.000 1.873 196 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 196 A C 2.075 179.652 177.584 -0.011 0.000 1.186 196 A CA 1.451 53.462 52.037 -0.043 0.000 0.616 196 A CB -0.462 18.178 19.000 -0.600 0.000 0.823 196 A HN 0.284 nan 8.150 nan 0.000 0.442 197 R N -0.245 120.204 120.500 -0.084 0.000 2.073 197 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 197 R C 2.348 178.658 176.300 0.016 0.000 1.134 197 R CA 1.666 57.744 56.100 -0.037 0.000 0.952 197 R CB -0.642 29.627 30.300 -0.052 0.000 0.850 197 R HN 0.467 nan 8.270 nan 0.000 0.433 198 A N 0.768 123.600 122.820 0.019 0.000 1.873 198 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 198 A C 1.501 179.126 177.584 0.068 0.000 1.193 198 A CA 1.317 53.376 52.037 0.036 0.000 0.629 198 A CB -0.587 18.435 19.000 0.037 0.000 0.826 198 A HN 0.364 nan 8.150 nan 0.000 0.447 202 S N -0.119 115.585 115.700 0.007 0.000 2.423 202 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 202 S C 1.862 176.423 174.600 -0.065 0.000 1.014 202 S CA 1.308 59.489 58.200 -0.031 0.000 0.965 202 S CB -0.053 63.121 63.200 -0.042 0.000 0.785 202 S HN 0.689 nan 8.310 nan 0.000 0.495 203 G N 1.432 110.202 108.800 -0.051 0.000 2.166 203 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.260 203 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.260 203 G C 0.635 175.441 174.900 -0.157 0.000 0.986 203 G CA 0.792 45.847 45.100 -0.074 0.000 0.683 203 G HN 0.897 nan 8.290 nan 0.000 0.527 204 Q N -1.173 118.467 119.800 -0.267 0.000 2.425 204 Q HA 0.478 4.817 4.340 -0.000 0.000 0.204 204 Q C 0.549 176.140 176.000 -0.682 0.000 0.933 204 Q CA 0.396 55.901 55.803 -0.496 0.000 0.939 204 Q CB 0.082 28.477 28.738 -0.571 0.000 1.044 204 Q HN 0.629 nan 8.270 nan 0.000 0.513 205 Y N -0.488 119.752 120.300 -0.100 0.000 2.605 205 Y HA 0.524 5.074 4.550 0.000 0.000 0.343 205 Y C -0.019 175.711 175.900 -0.283 0.000 1.036 205 Y CA -1.705 56.288 58.100 -0.179 0.000 1.065 205 Y CB 1.347 39.734 38.460 -0.121 0.000 1.288 205 Y HN -0.225 nan 8.280 nan 0.000 0.481 206 R N 0.741 121.033 120.500 -0.348 0.000 2.679 206 R HA 0.512 4.852 4.340 -0.000 0.000 0.269 206 R C -0.582 175.447 176.300 -0.452 0.000 1.076 206 R CA -0.002 55.725 56.100 -0.620 0.000 1.160 206 R CB 0.966 30.480 30.300 -1.309 0.000 1.054 206 R HN 0.639 nan 8.270 nan 0.000 0.507 207 S N 0.884 116.468 115.700 -0.193 0.000 2.547 207 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 207 S C -0.786 173.834 174.600 0.033 0.000 1.150 207 S CA -0.680 57.545 58.200 0.041 0.000 0.850 207 S CB 1.266 64.477 63.200 0.019 0.000 1.118 207 S HN 0.369 nan 8.310 nan 0.000 0.461 208 L N 2.328 123.523 121.223 -0.047 0.000 2.642 208 L HA 0.624 4.964 4.340 -0.000 0.000 0.233 208 L C 0.299 176.970 176.870 -0.331 0.000 1.077 208 L CA 0.976 55.651 54.840 -0.275 0.000 0.879 208 L CB 0.136 41.796 42.059 -0.664 0.000 1.151 208 L HN 0.777 nan 8.230 nan 0.000 0.495 209 D N -2.988 117.169 120.400 -0.406 0.000 2.738 209 D HA 0.041 4.681 4.640 -0.000 0.000 0.308 209 D C 0.183 176.232 176.300 -0.418 0.000 1.311 209 D CA -0.339 53.368 54.000 -0.489 0.000 0.799 209 D CB 0.137 40.374 40.800 -0.938 0.000 1.332 209 D HN -0.031 nan 8.370 nan 0.000 0.441 210 W N 0.932 122.161 121.300 -0.118 0.000 2.519 210 W HA 0.046 4.706 4.660 -0.000 0.000 0.266 210 W C 0.964 177.540 176.519 0.095 0.000 1.253 210 W CA 0.302 57.666 57.345 0.031 0.000 1.274 210 W CB -0.688 28.843 29.460 0.119 0.000 1.114 210 W HN 0.488 nan 8.180 nan 0.000 0.596 211 W N -1.390 119.505 121.300 -0.674 0.000 3.239 211 W HA 0.365 5.025 4.660 0.000 0.000 0.348 211 W C -0.621 175.780 176.519 -0.197 0.000 1.183 211 W CA -0.992 56.037 57.345 -0.528 0.000 1.819 211 W CB -1.513 27.286 29.460 -1.101 0.000 1.091 211 W HN -0.167 nan 8.180 nan 0.000 0.629 212 F N 2.486 122.073 119.950 -0.605 0.000 2.550 212 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 212 F C -0.703 175.018 175.800 -0.133 0.000 1.219 212 F CA -0.321 57.421 58.000 -0.431 0.000 1.203 212 F CB 0.111 38.569 39.000 -0.903 0.000 1.436 212 F HN -0.290 nan 8.300 nan 0.000 0.541 213 C N 2.708 122.069 119.300 0.102 0.000 2.562 213 C HA 0.776 5.236 4.460 -0.000 0.000 0.332 213 C C -0.833 174.293 174.990 0.227 0.000 1.201 213 C CA -0.573 58.542 59.018 0.163 0.000 1.803 213 C CB 0.916 28.614 27.740 -0.070 0.000 2.328 213 C HN 0.958 nan 8.230 nan 0.000 0.500 214 W N 1.959 123.248 121.300 -0.019 0.000 2.937 214 W HA 0.700 5.360 4.660 0.000 0.000 0.360 214 W C -1.913 174.650 176.519 0.074 0.000 1.215 214 W CA -0.567 56.761 57.345 -0.029 0.000 1.183 214 W CB 0.490 29.984 29.460 0.055 0.000 1.458 214 W HN 0.689 nan 8.180 nan 0.000 0.574 215 D N -0.769 119.753 120.400 0.203 0.000 2.692 215 D HA 0.433 5.073 4.640 -0.000 0.000 0.303 215 D C -0.907 175.569 176.300 0.292 0.000 1.278 215 D CA -0.391 53.654 54.000 0.074 0.000 0.852 215 D CB 1.138 42.016 40.800 0.130 0.000 1.375 215 D HN 0.521 nan 8.370 nan 0.000 0.453 216 T N -2.099 112.572 114.554 0.196 0.000 3.390 216 T HA 0.420 4.770 4.350 -0.000 0.000 0.315 216 T C -1.736 173.053 174.700 0.147 0.000 1.799 216 T CA -0.940 61.288 62.100 0.214 0.000 1.553 216 T CB 0.605 69.586 68.868 0.189 0.000 1.002 216 T HN 0.312 nan 8.240 nan 0.000 0.715 217 P HA 0.259 nan 4.420 nan 0.000 0.240 217 P C 0.583 177.936 177.300 0.088 0.000 1.190 217 P CA -0.059 63.098 63.100 0.094 0.000 0.781 217 P CB 0.070 31.817 31.700 0.078 0.000 0.931 218 A N 1.138 124.034 122.820 0.126 0.000 2.388 218 A HA 0.424 4.744 4.320 -0.000 0.000 0.257 218 A C 0.817 178.468 177.584 0.111 0.000 1.095 218 A CA -0.194 51.922 52.037 0.131 0.000 0.791 218 A CB 0.015 19.175 19.000 0.268 0.000 1.029 218 A HN 0.323 nan 8.150 nan 0.000 0.489 219 S N 2.236 117.982 115.700 0.077 0.000 2.589 219 S HA 0.197 4.667 4.470 -0.000 0.000 0.265 219 S C 1.103 175.728 174.600 0.042 0.000 1.342 219 S CA -0.520 57.709 58.200 0.049 0.000 1.005 219 S CB 0.603 63.819 63.200 0.028 0.000 0.909 219 S HN 0.661 nan 8.310 nan 0.000 0.555 220 R N 1.038 121.549 120.500 0.018 0.000 2.081 220 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 220 R C 1.388 177.675 176.300 -0.023 0.000 1.131 220 R CA 1.544 57.641 56.100 -0.004 0.000 0.960 220 R CB -1.158 29.133 30.300 -0.014 0.000 0.856 220 R HN 0.718 nan 8.270 nan 0.000 0.436 221 D N 0.776 121.164 120.400 -0.019 0.000 2.144 221 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 221 D C 1.403 177.675 176.300 -0.047 0.000 0.984 221 D CA 1.009 54.986 54.000 -0.039 0.000 0.834 221 D CB -0.206 40.575 40.800 -0.030 0.000 0.955 221 D HN 0.129 nan 8.370 nan 0.000 0.465 222 D N -0.186 120.210 120.400 -0.005 0.000 2.117 222 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 222 D C 2.240 178.562 176.300 0.037 0.000 0.982 222 D CA 0.414 54.430 54.000 0.027 0.000 0.828 222 D CB 0.018 40.870 40.800 0.086 0.000 0.967 222 D HN 0.064 nan 8.370 nan 0.000 0.464 223 V N 1.119 121.047 119.914 0.023 0.000 2.307 223 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 223 V C 2.210 178.170 176.094 -0.223 0.000 1.045 223 V CA 1.549 63.782 62.300 -0.112 0.000 1.024 223 V CB -0.430 31.328 31.823 -0.109 0.000 0.651 223 V HN 0.162 nan 8.190 nan 0.000 0.449 224 E N -0.090 120.011 120.200 -0.166 0.000 2.153 224 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 224 E C 2.208 178.654 176.600 -0.257 0.000 0.988 224 E CA 1.347 57.633 56.400 -0.189 0.000 0.811 224 E CB -0.096 29.525 29.700 -0.132 0.000 0.746 224 E HN 0.716 nan 8.360 nan 0.000 0.466 225 E N 0.792 120.827 120.200 -0.275 0.000 2.051 225 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 225 E C 2.067 178.180 176.600 -0.811 0.000 0.991 225 E CA 1.050 57.180 56.400 -0.450 0.000 0.799 225 E CB -0.076 29.425 29.700 -0.331 0.000 0.748 225 E HN 0.225 nan 8.360 nan 0.000 0.449 226 A N 1.265 123.750 122.820 -0.559 0.000 1.902 226 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 226 A C 2.231 179.582 177.584 -0.389 0.000 1.181 226 A CA 1.624 53.386 52.037 -0.459 0.000 0.623 226 A CB -0.574 18.365 19.000 -0.103 0.000 0.818 226 A HN 0.218 nan 8.150 nan 0.000 0.443 227 R N -0.894 119.387 120.500 -0.366 0.000 2.120 227 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 227 R C 2.450 178.623 176.300 -0.212 0.000 1.123 227 R CA 1.160 57.097 56.100 -0.271 0.000 0.975 227 R CB -0.210 29.935 30.300 -0.260 0.000 0.866 227 R HN 0.467 nan 8.270 nan 0.000 0.446 228 R N -0.645 119.688 120.500 -0.277 0.000 2.096 228 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 228 R C 1.946 178.206 176.300 -0.068 0.000 1.127 228 R CA 1.715 57.703 56.100 -0.187 0.000 0.968 228 R CB -0.264 29.892 30.300 -0.240 0.000 0.861 228 R HN 0.429 nan 8.270 nan 0.000 0.440 229 Y N 0.403 120.632 120.300 -0.119 0.000 2.145 229 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 229 Y C 2.370 178.202 175.900 -0.112 0.000 1.145 229 Y CA 0.535 58.556 58.100 -0.132 0.000 1.148 229 Y CB -0.192 38.178 38.460 -0.151 0.000 0.981 229 Y HN 0.028 nan 8.280 nan 0.000 0.507 230 L N -0.373 120.889 121.223 0.064 0.000 2.093 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 230 L C 2.596 179.451 176.870 -0.024 0.000 1.085 230 L CA 1.047 55.886 54.840 -0.001 0.000 0.755 230 L CB -0.453 41.587 42.059 -0.033 0.000 0.904 230 L HN 0.144 nan 8.230 nan 0.000 0.435 231 R N 0.071 120.547 120.500 -0.040 0.000 2.075 231 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 231 R C 2.502 178.787 176.300 -0.026 0.000 1.126 231 R CA 1.361 57.436 56.100 -0.041 0.000 0.963 231 R CB -0.111 30.157 30.300 -0.054 0.000 0.858 231 R HN 0.201 nan 8.270 nan 0.000 0.435 232 R N 0.058 120.549 120.500 -0.015 0.000 2.073 232 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 232 R C 2.077 178.365 176.300 -0.020 0.000 1.134 232 R CA 1.642 57.734 56.100 -0.013 0.000 0.952 232 R CB -0.303 29.996 30.300 -0.001 0.000 0.850 232 R HN 0.242 nan 8.270 nan 0.000 0.433 233 A N 0.454 123.260 122.820 -0.023 0.000 1.940 233 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 233 A C 2.250 179.821 177.584 -0.022 0.000 1.176 233 A CA 1.831 53.849 52.037 -0.032 0.000 0.631 233 A CB -0.677 18.302 19.000 -0.034 0.000 0.814 233 A HN 0.557 nan 8.150 nan 0.000 0.446 234 A N -0.815 121.993 122.820 -0.020 0.000 2.123 234 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 234 A C 1.077 178.653 177.584 -0.013 0.000 1.152 234 A CA 0.628 52.655 52.037 -0.016 0.000 0.728 234 A CB -0.196 18.792 19.000 -0.020 0.000 0.814 234 A HN 0.621 nan 8.150 nan 0.000 0.464 235 E N 1.000 121.192 120.200 -0.014 0.000 2.259 235 E HA 0.218 4.568 4.350 -0.000 0.000 0.281 235 E C -0.319 176.279 176.600 -0.004 0.000 1.027 235 E CA -0.602 55.792 56.400 -0.010 0.000 0.838 235 E CB 0.486 30.178 29.700 -0.013 0.000 1.066 235 E HN 0.248 nan 8.360 nan 0.000 0.401 236 K N 5.491 125.892 120.400 0.001 0.000 2.379 236 K HA 0.184 4.504 4.320 -0.000 0.000 0.284 236 K C -2.189 174.418 176.600 0.011 0.000 1.044 236 K CA -1.575 54.718 56.287 0.009 0.000 0.974 236 K CB 0.475 32.981 32.500 0.011 0.000 0.962 236 K HN 0.358 nan 8.250 nan 0.000 0.474 237 P HA -0.008 nan 4.420 nan 0.000 0.267 237 P C -0.303 177.011 177.300 0.022 0.000 1.200 237 P CA -0.105 63.007 63.100 0.019 0.000 0.772 237 P CB 1.029 32.746 31.700 0.028 0.000 0.855 238 A N 2.938 125.767 122.820 0.015 0.000 1.897 238 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 238 A C 0.957 178.549 177.584 0.014 0.000 1.181 238 A CA 1.337 53.381 52.037 0.011 0.000 0.620 238 A CB -0.398 18.604 19.000 0.004 0.000 0.821 238 A HN 0.573 nan 8.150 nan 0.000 0.443 239 K N 0.128 120.536 120.400 0.014 0.000 2.507 239 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 239 K C -1.467 175.148 176.600 0.026 0.000 0.943 239 K CA -0.598 55.694 56.287 0.008 0.000 0.794 239 K CB 1.071 33.563 32.500 -0.012 0.000 1.188 239 K HN 0.263 nan 8.250 nan 0.000 0.428 240 L N 5.874 127.129 121.223 0.053 0.000 2.380 240 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 240 L C 1.473 178.382 176.870 0.065 0.000 1.138 240 L CA -0.346 54.568 54.840 0.124 0.000 0.832 240 L CB 0.666 42.906 42.059 0.301 0.000 1.124 240 L HN 0.728 nan 8.230 nan 0.000 0.454 241 L N 2.629 123.911 121.223 0.098 0.000 2.275 241 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 241 L C 2.147 179.058 176.870 0.067 0.000 1.119 241 L CA 1.085 55.960 54.840 0.058 0.000 0.790 241 L CB -0.500 41.602 42.059 0.071 0.000 0.919 241 L HN 0.731 nan 8.230 nan 0.000 0.443 242 Y N -0.194 120.134 120.300 0.047 0.000 2.497 242 Y HA -0.103 4.447 4.550 0.000 0.000 0.292 242 Y C 1.958 177.882 175.900 0.040 0.000 1.137 242 Y CA 0.675 58.809 58.100 0.057 0.000 1.285 242 Y CB -0.480 38.023 38.460 0.071 0.000 0.991 242 Y HN 0.190 nan 8.280 nan 0.000 0.556 243 E N 1.126 120.770 120.200 -0.927 0.000 2.008 243 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 243 E C 1.983 178.383 176.600 -0.335 0.000 0.986 243 E CA 1.390 57.322 56.400 -0.780 0.000 0.807 243 E CB -0.165 29.220 29.700 -0.524 0.000 0.766 243 E HN 0.622 nan 8.360 nan 0.000 0.450 244 E N 1.442 121.518 120.200 -0.206 0.000 2.058 244 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 244 E C 1.075 177.609 176.600 -0.111 0.000 0.997 244 E CA 0.634 56.959 56.400 -0.125 0.000 0.801 244 E CB -0.256 29.393 29.700 -0.085 0.000 0.746 244 E HN 0.193 nan 8.360 nan 0.000 0.450 245 A N 0.000 122.761 122.820 -0.099 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 245 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486