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_E 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 0.000 177.231 177.300 -0.114 0.000 1.155 2 P CA 0.000 63.047 63.100 -0.089 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 3 G N -0.372 108.346 108.800 -0.137 0.000 2.698 3 G HA2 0.536 4.496 3.960 0.001 0.000 0.293 3 G HA3 0.536 4.496 3.960 0.001 0.000 0.293 3 G C -1.628 173.204 174.900 -0.114 0.000 1.437 3 G CA -0.366 44.644 45.100 -0.150 0.000 0.852 3 G HN 0.043 nan 8.290 nan 0.000 0.499 4 S N -0.103 115.553 115.700 -0.073 0.000 2.454 4 S HA 0.792 5.262 4.470 0.001 0.000 0.306 4 S C -0.060 174.539 174.600 -0.003 0.000 1.100 4 S CA -0.750 57.428 58.200 -0.037 0.000 1.087 4 S CB 0.300 63.486 63.200 -0.024 0.000 1.019 4 S HN 0.993 nan 8.310 nan 0.000 0.480 5 I N 1.350 121.936 120.570 0.027 0.000 3.042 5 I HA 0.721 4.892 4.170 0.001 0.000 0.310 5 I C -2.852 173.338 176.117 0.121 0.000 1.117 5 I CA -3.080 58.292 61.300 0.119 0.000 1.003 5 I CB 1.277 39.385 38.000 0.180 0.000 1.228 5 I HN 0.342 nan 8.210 nan 0.000 0.443 6 P HA 0.426 nan 4.420 nan 0.000 0.272 6 P C -1.086 176.316 177.300 0.169 0.000 1.240 6 P CA -0.195 62.972 63.100 0.111 0.000 0.791 6 P CB 0.616 32.369 31.700 0.088 0.000 0.978 7 L N 0.573 121.865 121.223 0.114 0.000 2.323 7 L HA 0.491 4.832 4.340 0.001 0.000 0.265 7 L C 0.336 177.269 176.870 0.104 0.000 1.012 7 L CA -1.241 53.663 54.840 0.107 0.000 0.820 7 L CB 1.220 43.316 42.059 0.062 0.000 1.334 7 L HN 0.243 nan 8.230 nan 0.000 0.427 8 I N 1.267 121.889 120.570 0.087 0.000 2.710 8 I HA 0.073 4.244 4.170 0.001 0.000 0.286 8 I C 1.251 177.396 176.117 0.047 0.000 1.181 8 I CA 1.370 62.712 61.300 0.069 0.000 1.430 8 I CB 0.581 38.612 38.000 0.052 0.000 1.367 8 I HN 0.965 nan 8.210 nan 0.000 0.577 9 G N 4.169 112.990 108.800 0.035 0.000 2.213 9 G HA2 -0.209 3.751 3.960 0.001 0.000 0.236 9 G HA3 -0.209 3.751 3.960 0.001 0.000 0.236 9 G C 0.147 175.060 174.900 0.021 0.000 0.991 9 G CA -0.353 44.758 45.100 0.018 0.000 0.629 9 G HN 0.614 nan 8.290 nan 0.000 0.517 10 E N 0.217 120.439 120.200 0.037 0.000 2.280 10 E HA 0.519 4.870 4.350 0.001 0.000 0.264 10 E C 0.458 177.084 176.600 0.043 0.000 1.064 10 E CA -0.948 55.471 56.400 0.032 0.000 0.900 10 E CB 0.826 30.544 29.700 0.030 0.000 1.123 10 E HN 0.129 nan 8.360 nan 0.000 0.418 11 R N 1.632 122.156 120.500 0.039 0.000 2.491 11 R HA 0.081 4.422 4.340 0.001 0.000 0.283 11 R C -0.499 175.857 176.300 0.094 0.000 1.072 11 R CA -0.155 55.987 56.100 0.070 0.000 1.048 11 R CB 0.263 30.597 30.300 0.056 0.000 0.983 11 R HN 0.428 nan 8.270 nan 0.000 0.450 12 F N 5.872 125.832 119.950 0.016 0.000 2.608 12 F HA 0.096 4.623 4.527 0.001 0.000 0.380 12 F C -1.607 174.204 175.800 0.018 0.000 1.083 12 F CA -1.288 56.722 58.000 0.017 0.000 1.266 12 F CB 0.449 39.499 39.000 0.084 0.000 1.076 12 F HN 0.419 nan 8.300 nan 0.000 0.574 13 P HA -0.063 nan 4.420 nan 0.000 0.260 13 P C -0.392 176.868 177.300 -0.067 0.000 1.185 13 P CA 0.325 63.231 63.100 -0.324 0.000 0.763 13 P CB 0.382 31.802 31.700 -0.467 0.000 0.776 17 V N -0.391 119.503 119.914 -0.034 0.000 3.001 17 V HA 0.753 4.873 4.120 0.001 0.000 0.314 17 V C -0.203 175.863 176.094 -0.048 0.000 1.099 17 V CA -0.605 61.678 62.300 -0.029 0.000 0.989 17 V CB 1.987 33.800 31.823 -0.017 0.000 1.040 17 V HN 0.554 nan 8.190 nan 0.000 0.434 18 T N 3.166 117.698 114.554 -0.037 0.000 2.767 18 T HA 0.680 5.031 4.350 0.001 0.000 0.288 18 T C 0.195 174.874 174.700 -0.035 0.000 0.963 18 T CA 0.184 62.257 62.100 -0.045 0.000 1.019 18 T CB 0.985 69.823 68.868 -0.050 0.000 0.923 18 T HN 1.274 nan 8.240 nan 0.000 0.468 19 T N -1.183 113.349 114.554 -0.038 0.000 2.907 19 T HA 0.393 4.743 4.350 0.001 0.000 0.290 19 T C 0.496 175.204 174.700 0.014 0.000 1.066 19 T CA -0.951 61.144 62.100 -0.009 0.000 1.012 19 T CB 1.473 70.302 68.868 -0.065 0.000 1.184 19 T HN 0.425 nan 8.240 nan 0.000 0.522 20 D N -0.988 119.452 120.400 0.066 0.000 2.390 20 D HA -0.077 4.563 4.640 0.001 0.000 0.235 20 D C 0.847 177.278 176.300 0.218 0.000 1.040 20 D CA 0.708 54.762 54.000 0.090 0.000 0.923 20 D CB -0.649 40.228 40.800 0.129 0.000 0.886 20 D HN 0.853 nan 8.370 nan 0.000 0.532 21 H N -1.114 117.938 119.070 -0.029 0.000 2.755 21 H HA 0.430 4.986 4.556 0.001 0.000 0.273 21 H C 0.836 176.136 175.328 -0.046 0.000 1.055 21 H CA -0.212 55.818 56.048 -0.030 0.000 1.191 21 H CB 1.022 30.772 29.762 -0.020 0.000 1.536 21 H HN 0.292 nan 8.280 nan 0.000 0.529 22 G N 0.648 109.482 108.800 0.056 0.000 2.408 22 G HA2 -0.168 3.793 3.960 0.001 0.000 0.682 22 G HA3 -0.168 3.793 3.960 0.001 0.000 0.682 22 G C -1.132 173.740 174.900 -0.046 0.000 1.303 22 G CA -0.759 44.339 45.100 -0.003 0.000 0.966 22 G HN 0.049 nan 8.290 nan 0.000 0.560 23 V N 1.092 120.973 119.914 -0.055 0.000 2.530 23 V HA 0.603 4.723 4.120 0.001 0.000 0.282 23 V C 1.064 177.082 176.094 -0.126 0.000 1.048 23 V CA 0.587 62.842 62.300 -0.075 0.000 0.997 23 V CB 0.605 32.399 31.823 -0.048 0.000 0.987 23 V HN 1.040 nan 8.190 nan 0.000 0.477 24 I N 1.529 121.994 120.570 -0.175 0.000 3.042 24 I HA 0.696 4.866 4.170 0.001 0.000 0.310 24 I C -0.713 175.295 176.117 -0.182 0.000 1.117 24 I CA -1.229 59.906 61.300 -0.274 0.000 1.003 24 I CB 2.266 39.903 38.000 -0.606 0.000 1.228 24 I HN 0.450 nan 8.210 nan 0.000 0.443 25 K N 3.825 124.141 120.400 -0.141 0.000 2.213 25 K HA 0.667 4.987 4.320 0.001 0.000 0.270 25 K C -1.555 174.996 176.600 -0.082 0.000 1.002 25 K CA -0.567 55.679 56.287 -0.067 0.000 0.868 25 K CB 1.309 33.795 32.500 -0.023 0.000 1.093 25 K HN 0.673 nan 8.250 nan 0.000 0.454 26 L N 6.222 127.431 121.223 -0.024 0.000 2.331 26 L HA 0.460 4.801 4.340 0.001 0.000 0.275 26 L C -1.543 175.435 176.870 0.181 0.000 1.022 26 L CA -2.062 52.772 54.840 -0.011 0.000 0.812 26 L CB 1.986 44.068 42.059 0.038 0.000 1.257 26 L HN 0.648 nan 8.230 nan 0.000 0.435 27 P HA 0.023 nan 4.420 nan 0.000 0.255 27 P C 0.189 177.545 177.300 0.093 0.000 1.248 27 P CA 0.229 63.436 63.100 0.180 0.000 0.807 27 P CB 0.402 32.340 31.700 0.396 0.000 1.150 28 D N -0.030 120.402 120.400 0.054 0.000 2.149 28 D HA -0.230 4.411 4.640 0.001 0.000 0.194 28 D C 1.876 178.142 176.300 -0.056 0.000 1.001 28 D CA 1.412 55.421 54.000 0.016 0.000 0.849 28 D CB -1.190 39.617 40.800 0.011 0.000 0.939 28 D HN 0.344 nan 8.370 nan 0.000 0.449 29 H N -1.279 117.622 119.070 -0.282 0.000 2.387 29 H HA -0.142 4.414 4.556 0.001 0.000 0.299 29 H C 1.419 176.441 175.328 -0.511 0.000 1.099 29 H CA 1.648 57.425 56.048 -0.452 0.000 1.315 29 H CB -0.107 29.222 29.762 -0.722 0.000 1.380 29 H HN 0.316 nan 8.280 nan 0.000 0.513 30 Y N -1.897 118.361 120.300 -0.069 0.000 2.343 30 Y HA 0.000 4.551 4.550 0.001 0.000 0.294 30 Y C 2.624 178.543 175.900 0.031 0.000 1.122 30 Y CA 0.531 58.614 58.100 -0.029 0.000 1.173 30 Y CB 0.023 38.501 38.460 0.030 0.000 1.077 30 Y HN -0.001 nan 8.280 nan 0.000 0.542 31 V N 0.252 120.269 119.914 0.172 0.000 2.380 31 V HA -0.332 3.789 4.120 0.001 0.000 0.251 31 V C 2.352 178.476 176.094 0.050 0.000 1.063 31 V CA 2.340 64.708 62.300 0.113 0.000 1.055 31 V CB -0.985 30.890 31.823 0.086 0.000 0.657 31 V HN 0.580 nan 8.190 nan 0.000 0.455 32 S N -0.617 115.079 115.700 -0.007 0.000 2.507 32 S HA -0.173 4.297 4.470 0.001 0.000 0.235 32 S C 1.612 176.193 174.600 -0.032 0.000 0.988 32 S CA 1.088 59.269 58.200 -0.032 0.000 0.944 32 S CB -0.278 62.880 63.200 -0.070 0.000 0.762 32 S HN 0.755 nan 8.310 nan 0.000 0.526 33 Q N 0.055 119.843 119.800 -0.021 0.000 2.247 33 Q HA 0.334 4.675 4.340 0.001 0.000 0.211 33 Q C 1.204 177.248 176.000 0.072 0.000 0.861 33 Q CA 0.197 56.005 55.803 0.008 0.000 0.949 33 Q CB 0.544 29.282 28.738 0.000 0.000 1.115 33 Q HN 0.730 nan 8.270 nan 0.000 0.507 34 G N 1.822 110.679 108.800 0.095 0.000 2.162 34 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 34 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 34 G C 0.030 175.062 174.900 0.221 0.000 0.976 34 G CA 0.122 45.302 45.100 0.134 0.000 0.655 34 G HN 0.132 nan 8.290 nan 0.000 0.533 35 K N -0.513 120.042 120.400 0.257 0.000 2.174 35 K HA 0.403 4.723 4.320 0.001 0.000 0.275 35 K C 0.041 176.907 176.600 0.442 0.000 1.015 35 K CA -0.561 55.935 56.287 0.349 0.000 0.933 35 K CB 0.905 33.612 32.500 0.345 0.000 1.025 35 K HN 0.155 nan 8.250 nan 0.000 0.463 36 W N 2.647 124.011 121.300 0.106 0.000 2.213 36 W HA 0.338 4.999 4.660 0.001 0.000 0.356 36 W C 0.235 176.773 176.519 0.032 0.000 1.273 36 W CA -0.270 57.101 57.345 0.043 0.000 1.391 36 W CB 0.169 29.619 29.460 -0.017 0.000 1.187 36 W HN 0.469 nan 8.180 nan 0.000 0.649 37 F N -1.491 118.453 119.950 -0.011 0.000 2.631 37 F HA 0.729 5.256 4.527 0.001 0.000 0.308 37 F C -1.460 174.231 175.800 -0.182 0.000 1.097 37 F CA -1.690 56.133 58.000 -0.297 0.000 0.952 37 F CB 0.594 39.062 39.000 -0.887 0.000 1.307 37 F HN -0.068 nan 8.300 nan 0.000 0.450 38 V N 3.703 123.547 119.914 -0.116 0.000 2.347 38 V HA 0.426 4.547 4.120 0.001 0.000 0.280 38 V C -0.800 175.286 176.094 -0.013 0.000 1.021 38 V CA -0.539 61.691 62.300 -0.118 0.000 0.847 38 V CB 1.203 32.904 31.823 -0.204 0.000 0.990 38 V HN 0.723 nan 8.190 nan 0.000 0.444 39 L N 8.109 129.381 121.223 0.083 0.000 2.272 39 L HA 0.742 5.083 4.340 0.001 0.000 0.289 39 L C -0.675 176.301 176.870 0.176 0.000 1.032 39 L CA -0.224 54.680 54.840 0.107 0.000 0.810 39 L CB 0.789 42.959 42.059 0.185 0.000 1.205 39 L HN 0.553 nan 8.230 nan 0.000 0.422 40 F N 2.355 122.244 119.950 -0.102 0.000 2.577 40 F HA 0.933 5.460 4.527 0.001 0.000 0.318 40 F C -0.249 175.582 175.800 0.051 0.000 1.065 40 F CA -0.643 57.317 58.000 -0.068 0.000 0.929 40 F CB 1.402 40.243 39.000 -0.265 0.000 1.237 40 F HN 0.561 nan 8.300 nan 0.000 0.468 41 S N 0.592 116.400 115.700 0.180 0.000 2.648 41 S HA 0.773 5.243 4.470 0.001 0.000 0.305 41 S C -1.348 173.460 174.600 0.346 0.000 1.094 41 S CA -0.593 57.697 58.200 0.150 0.000 0.983 41 S CB 1.734 65.024 63.200 0.151 0.000 1.101 41 S HN 1.164 nan 8.310 nan 0.000 0.514 42 H N -1.597 117.604 119.070 0.218 0.000 3.012 42 H HA 0.474 5.031 4.556 0.001 0.000 0.367 42 H C -2.984 172.446 175.328 0.170 0.000 1.211 42 H CA -1.862 54.349 56.048 0.271 0.000 1.139 42 H CB 0.739 30.770 29.762 0.449 0.000 1.838 42 H HN 0.374 nan 8.280 nan 0.000 0.550 43 P HA -0.021 nan 4.420 nan 0.000 0.215 43 P C 0.198 177.430 177.300 -0.113 0.000 1.157 43 P CA 1.837 64.950 63.100 0.021 0.000 0.868 43 P CB 0.386 32.102 31.700 0.027 0.000 0.788 44 A N -1.055 121.698 122.820 -0.112 0.000 2.594 44 A HA 0.432 4.753 4.320 0.001 0.000 0.296 44 A C -1.260 176.109 177.584 -0.358 0.000 1.061 44 A CA -0.657 51.242 52.037 -0.229 0.000 0.689 44 A CB 0.669 19.441 19.000 -0.381 0.000 1.280 44 A HN -0.166 nan 8.150 nan 0.000 0.406 45 D N 0.177 120.242 120.400 -0.559 0.000 2.361 45 D HA 0.458 5.098 4.640 0.001 0.000 0.239 45 D C 0.344 175.939 176.300 -1.176 0.000 1.200 45 D CA 0.511 53.568 54.000 -1.572 0.000 0.915 45 D CB -0.174 40.062 40.800 -0.939 0.000 1.170 45 D HN 0.542 nan 8.370 nan 0.000 0.444 46 F N -1.672 117.260 119.950 -1.698 0.000 3.067 46 F HA -0.252 4.275 4.527 0.001 0.000 0.279 46 F C 0.543 176.052 175.800 -0.484 0.000 0.945 46 F CA 0.652 58.179 58.000 -0.787 0.000 0.948 46 F CB -2.175 36.516 39.000 -0.514 0.000 0.898 46 F HN 0.228 nan 8.300 nan 0.000 0.746 47 T N -2.929 111.440 114.554 -0.308 0.000 2.886 47 T HA 0.509 4.860 4.350 0.001 0.000 0.292 47 T C -1.247 173.457 174.700 0.007 0.000 1.012 47 T CA -1.546 60.481 62.100 -0.123 0.000 0.982 47 T CB 3.143 71.937 68.868 -0.122 0.000 1.018 47 T HN -0.161 nan 8.240 nan 0.000 0.451 48 P HA -0.114 nan 4.420 nan 0.000 0.215 48 P C 1.571 178.959 177.300 0.146 0.000 1.157 48 P CA 0.814 63.974 63.100 0.100 0.000 0.868 48 P CB -0.014 31.728 31.700 0.070 0.000 0.788 49 V N 0.486 120.478 119.914 0.130 0.000 2.358 49 V HA -0.223 3.897 4.120 0.001 0.000 0.246 49 V C 3.047 179.279 176.094 0.229 0.000 1.047 49 V CA 2.053 64.444 62.300 0.152 0.000 1.035 49 V CB -1.552 30.350 31.823 0.131 0.000 0.658 49 V HN 0.180 nan 8.190 nan 0.000 0.452 50 C N -0.211 119.254 119.300 0.275 0.000 2.413 50 C HA -0.176 4.284 4.460 0.001 0.000 0.276 50 C C 2.964 178.314 174.990 0.599 0.000 1.248 50 C CA 1.633 60.916 59.018 0.442 0.000 1.742 50 C CB -1.448 26.500 27.740 0.345 0.000 2.017 50 C HN 0.611 nan 8.230 nan 0.000 0.481 51 T N 1.315 116.200 114.554 0.552 0.000 2.684 51 T HA -0.205 4.145 4.350 0.001 0.000 0.267 51 T C 1.962 176.841 174.700 0.299 0.000 1.036 51 T CA 2.453 64.814 62.100 0.435 0.000 1.148 51 T CB -0.749 68.347 68.868 0.379 0.000 0.863 51 T HN 0.845 nan 8.240 nan 0.000 0.436 52 T N 1.046 115.751 114.554 0.251 0.000 2.759 52 T HA -0.129 4.221 4.350 0.001 0.000 0.269 52 T C 1.752 176.549 174.700 0.161 0.000 1.042 52 T CA 1.397 63.604 62.100 0.178 0.000 1.140 52 T CB -0.409 68.534 68.868 0.126 0.000 0.864 52 T HN 0.492 nan 8.240 nan 0.000 0.455 53 E N 0.040 120.370 120.200 0.216 0.000 2.107 53 E HA 0.043 4.393 4.350 0.001 0.000 0.191 53 E C 1.820 178.573 176.600 0.255 0.000 0.982 53 E CA 0.849 57.341 56.400 0.154 0.000 0.809 53 E CB -0.236 29.597 29.700 0.220 0.000 0.756 53 E HN 0.515 nan 8.360 nan 0.000 0.459 54 F N 0.398 120.496 119.950 0.247 0.000 2.186 54 F HA -0.160 4.367 4.527 0.001 0.000 0.299 54 F C 2.263 178.166 175.800 0.173 0.000 1.090 54 F CA 0.674 58.829 58.000 0.258 0.000 1.307 54 F CB -0.391 38.537 39.000 -0.120 0.000 1.019 54 F HN -0.133 nan 8.300 nan 0.000 0.489 55 V N -1.234 118.822 119.914 0.236 0.000 2.407 55 V HA -0.279 3.842 4.120 0.001 0.000 0.248 55 V C 2.513 178.679 176.094 0.120 0.000 1.055 55 V CA 2.033 64.419 62.300 0.144 0.000 1.049 55 V CB -0.739 31.152 31.823 0.113 0.000 0.662 55 V HN 0.416 nan 8.190 nan 0.000 0.455 56 S N -0.782 114.957 115.700 0.064 0.000 2.383 56 S HA -0.134 4.337 4.470 0.001 0.000 0.227 56 S C 1.865 176.423 174.600 -0.070 0.000 1.026 56 S CA 1.409 59.576 58.200 -0.055 0.000 0.981 56 S CB -0.380 62.715 63.200 -0.176 0.000 0.818 56 S HN 0.534 nan 8.310 nan 0.000 0.472 57 F N 1.716 121.621 119.950 -0.076 0.000 2.163 57 F HA 0.126 4.653 4.527 0.001 0.000 0.297 57 F C 2.657 178.569 175.800 0.188 0.000 1.094 57 F CA 0.827 58.772 58.000 -0.091 0.000 1.290 57 F CB -0.579 38.135 39.000 -0.477 0.000 1.017 57 F HN 0.286 nan 8.300 nan 0.000 0.483 58 A N 0.318 123.440 122.820 0.503 0.000 1.908 58 A HA -0.209 4.112 4.320 0.001 0.000 0.218 58 A C 2.224 179.981 177.584 0.287 0.000 1.181 58 A CA 1.580 53.854 52.037 0.394 0.000 0.627 58 A CB -0.656 18.444 19.000 0.167 0.000 0.818 58 A HN 0.298 nan 8.150 nan 0.000 0.445 59 R N -1.028 119.589 120.500 0.195 0.000 2.148 59 R HA -0.019 4.322 4.340 0.001 0.000 0.227 59 R C 1.716 178.107 176.300 0.152 0.000 1.103 59 R CA 1.253 57.435 56.100 0.138 0.000 0.983 59 R CB -0.138 30.207 30.300 0.076 0.000 0.874 59 R HN 0.449 nan 8.270 nan 0.000 0.451 60 R N -1.028 119.588 120.500 0.194 0.000 2.362 60 R HA 0.023 4.363 4.340 0.001 0.000 0.227 60 R C 1.174 177.670 176.300 0.326 0.000 0.905 60 R CA -0.121 56.072 56.100 0.156 0.000 1.067 60 R CB 0.080 30.407 30.300 0.045 0.000 1.078 60 R HN 0.170 nan 8.270 nan 0.000 0.516 61 Y N 2.099 122.574 120.300 0.292 0.000 2.114 61 Y HA -0.304 4.246 4.550 0.001 0.000 0.282 61 Y C 2.157 178.202 175.900 0.242 0.000 1.165 61 Y CA 2.002 60.300 58.100 0.329 0.000 1.148 61 Y CB 0.048 38.689 38.460 0.302 0.000 0.972 61 Y HN 0.075 nan 8.280 nan 0.000 0.504 62 E N -0.534 119.739 120.200 0.122 0.000 2.204 62 E HA -0.206 4.145 4.350 0.001 0.000 0.194 62 E C 1.612 178.186 176.600 -0.043 0.000 0.989 62 E CA 1.199 57.592 56.400 -0.011 0.000 0.824 62 E CB -0.082 29.656 29.700 0.062 0.000 0.756 62 E HN 0.507 nan 8.360 nan 0.000 0.477 63 D N -0.117 120.256 120.400 -0.044 0.000 2.097 63 D HA -0.170 4.471 4.640 0.001 0.000 0.195 63 D C 1.607 177.769 176.300 -0.230 0.000 0.989 63 D CA 0.995 54.912 54.000 -0.138 0.000 0.827 63 D CB -0.388 40.259 40.800 -0.255 0.000 0.966 63 D HN 0.230 nan 8.370 nan 0.000 0.456 64 F N 1.374 121.234 119.950 -0.150 0.000 2.095 64 F HA -0.165 4.362 4.527 0.001 0.000 0.298 64 F C 2.741 178.426 175.800 -0.193 0.000 1.104 64 F CA 1.108 59.002 58.000 -0.176 0.000 1.232 64 F CB -0.256 38.644 39.000 -0.166 0.000 0.987 64 F HN -0.070 nan 8.300 nan 0.000 0.475 65 Q N 0.055 119.798 119.800 -0.094 0.000 2.061 65 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 65 Q C 2.312 178.274 176.000 -0.063 0.000 0.984 65 Q CA 1.486 57.204 55.803 -0.142 0.000 0.846 65 Q CB -0.414 28.170 28.738 -0.257 0.000 0.902 65 Q HN 0.434 nan 8.270 nan 0.000 0.421 66 R N 0.275 120.739 120.500 -0.061 0.000 2.159 66 R HA -0.098 4.243 4.340 0.001 0.000 0.237 66 R C 2.061 178.336 176.300 -0.042 0.000 1.131 66 R CA 0.885 56.962 56.100 -0.038 0.000 0.982 66 R CB -0.142 30.140 30.300 -0.031 0.000 0.868 66 R HN 0.233 nan 8.270 nan 0.000 0.453 67 L N -0.999 120.187 121.223 -0.061 0.000 2.558 67 L HA 0.180 4.520 4.340 0.001 0.000 0.225 67 L C 0.931 177.743 176.870 -0.096 0.000 1.128 67 L CA 0.350 55.132 54.840 -0.096 0.000 0.868 67 L CB 0.366 42.339 42.059 -0.143 0.000 1.006 67 L HN 0.450 nan 8.230 nan 0.000 0.454 68 G N 0.649 109.429 108.800 -0.034 0.000 2.165 68 G HA2 -0.202 3.758 3.960 0.001 0.000 0.226 68 G HA3 -0.202 3.758 3.960 0.001 0.000 0.226 68 G C -0.224 174.716 174.900 0.066 0.000 1.035 68 G CA -0.109 45.002 45.100 0.019 0.000 0.744 68 G HN 0.081 nan 8.290 nan 0.000 0.501 69 V N 0.559 120.513 119.914 0.066 0.000 2.487 69 V HA 0.591 4.712 4.120 0.001 0.000 0.298 69 V C -0.155 175.982 176.094 0.072 0.000 1.028 69 V CA -1.006 61.368 62.300 0.124 0.000 0.860 69 V CB 1.899 33.844 31.823 0.203 0.000 0.991 69 V HN 0.309 nan 8.190 nan 0.000 0.427 70 D N 2.832 123.245 120.400 0.020 0.000 2.326 70 D HA 0.634 5.274 4.640 0.001 0.000 0.251 70 D C -0.825 175.354 176.300 -0.201 0.000 1.023 70 D CA -0.265 53.711 54.000 -0.039 0.000 0.966 70 D CB 2.003 42.804 40.800 0.001 0.000 1.156 70 D HN 0.320 nan 8.370 nan 0.000 0.494 71 L N 1.917 123.025 121.223 -0.191 0.000 2.346 71 L HA 0.607 4.947 4.340 0.001 0.000 0.274 71 L C -0.284 176.399 176.870 -0.312 0.000 1.007 71 L CA -0.808 53.766 54.840 -0.445 0.000 0.818 71 L CB 2.273 43.794 42.059 -0.896 0.000 1.284 71 L HN 0.270 nan 8.230 nan 0.000 0.424 72 I N 1.146 121.514 120.570 -0.336 0.000 2.610 72 I HA 0.573 4.744 4.170 0.001 0.000 0.289 72 I C -0.194 175.597 176.117 -0.544 0.000 1.163 72 I CA -0.147 61.008 61.300 -0.243 0.000 1.044 72 I CB 1.881 39.791 38.000 -0.150 0.000 1.251 72 I HN 0.639 nan 8.210 nan 0.000 0.424 73 G N 5.894 114.363 108.800 -0.552 0.000 2.557 73 G HA2 0.701 4.661 3.960 0.001 0.000 0.302 73 G HA3 0.701 4.661 3.960 0.001 0.000 0.302 73 G C -1.556 173.147 174.900 -0.330 0.000 1.311 73 G CA -0.522 44.022 45.100 -0.927 0.000 1.030 73 G HN 0.646 nan 8.290 nan 0.000 0.509 74 L N -0.004 121.134 121.223 -0.141 0.000 2.641 74 L HA 0.652 4.992 4.340 0.001 0.000 0.261 74 L C -0.367 176.472 176.870 -0.052 0.000 0.926 74 L CA -0.308 54.511 54.840 -0.036 0.000 0.917 74 L CB 1.520 43.562 42.059 -0.027 0.000 1.361 74 L HN 1.085 nan 8.230 nan 0.000 0.417 75 S N 2.111 117.793 115.700 -0.029 0.000 2.656 75 S HA 0.564 5.034 4.470 0.001 0.000 0.273 75 S C 0.532 175.128 174.600 -0.007 0.000 1.168 75 S CA -0.168 57.913 58.200 -0.199 0.000 0.817 75 S CB 1.117 63.944 63.200 -0.622 0.000 1.146 75 S HN 1.698 nan 8.310 nan 0.000 0.475 76 V N -1.443 118.461 119.914 -0.015 0.000 3.510 76 V HA 0.201 4.322 4.120 0.001 0.000 0.270 76 V C 0.244 176.334 176.094 -0.007 0.000 1.201 76 V CA 0.408 62.705 62.300 -0.005 0.000 1.166 76 V CB -1.494 30.305 31.823 -0.040 0.000 0.825 76 V HN 0.716 nan 8.190 nan 0.000 0.484 77 D N 2.026 122.428 120.400 0.005 0.000 2.377 77 D HA 0.260 4.901 4.640 0.001 0.000 0.245 77 D C 0.656 176.802 176.300 -0.257 0.000 1.196 77 D CA 0.759 54.719 54.000 -0.067 0.000 0.962 77 D CB 1.457 42.245 40.800 -0.020 0.000 1.127 77 D HN 0.580 nan 8.370 nan 0.000 0.471 78 S N -1.040 114.516 115.700 -0.240 0.000 2.645 78 S HA 0.120 4.590 4.470 0.001 0.000 0.266 78 S C 1.421 175.660 174.600 -0.602 0.000 1.258 78 S CA -0.658 57.373 58.200 -0.281 0.000 0.990 78 S CB 1.188 64.405 63.200 0.028 0.000 0.967 78 S HN 0.352 nan 8.310 nan 0.000 0.556 79 V N -1.383 118.164 119.914 -0.612 0.000 2.809 79 V HA 0.003 4.123 4.120 0.001 0.000 0.256 79 V C 1.794 177.617 176.094 -0.452 0.000 1.080 79 V CA 1.112 63.081 62.300 -0.553 0.000 1.102 79 V CB -1.674 29.819 31.823 -0.550 0.000 0.705 79 V HN 0.797 nan 8.190 nan 0.000 0.475 80 F N 1.537 121.465 119.950 -0.037 0.000 2.113 80 F HA -0.066 4.461 4.527 0.001 0.000 0.297 80 F C 2.840 178.697 175.800 0.095 0.000 1.103 80 F CA 1.759 59.782 58.000 0.038 0.000 1.248 80 F CB -1.061 37.956 39.000 0.030 0.000 0.999 80 F HN 0.047 nan 8.300 nan 0.000 0.475 81 S N -0.873 114.951 115.700 0.206 0.000 2.359 81 S HA -0.217 4.254 4.470 0.001 0.000 0.224 81 S C 1.842 176.610 174.600 0.280 0.000 1.035 81 S CA 1.389 59.746 58.200 0.262 0.000 1.018 81 S CB -0.498 62.803 63.200 0.168 0.000 0.876 81 S HN 0.361 nan 8.310 nan 0.000 0.448 82 H N 1.194 120.330 119.070 0.109 0.000 2.319 82 H HA -0.031 4.526 4.556 0.001 0.000 0.297 82 H C 2.112 177.497 175.328 0.096 0.000 1.097 82 H CA 1.289 57.403 56.048 0.111 0.000 1.285 82 H CB -0.770 29.016 29.762 0.041 0.000 1.368 82 H HN 0.370 nan 8.280 nan 0.000 0.495 83 I N 0.365 121.065 120.570 0.216 0.000 2.202 83 I HA -0.223 3.947 4.170 0.001 0.000 0.242 83 I C 2.312 178.544 176.117 0.193 0.000 1.091 83 I CA 1.012 62.403 61.300 0.152 0.000 1.368 83 I CB -0.123 37.955 38.000 0.130 0.000 1.058 83 I HN 0.045 nan 8.210 nan 0.000 0.410 84 K N -0.053 120.516 120.400 0.282 0.000 2.103 84 K HA -0.242 4.078 4.320 0.001 0.000 0.207 84 K C 1.750 178.609 176.600 0.431 0.000 1.048 84 K CA 1.354 57.874 56.287 0.387 0.000 0.930 84 K CB -0.660 32.153 32.500 0.520 0.000 0.716 84 K HN 0.445 nan 8.250 nan 0.000 0.444 85 W N 2.211 123.459 121.300 -0.088 0.000 2.418 85 W HA -0.053 4.607 4.660 0.001 0.000 0.292 85 W C 1.632 178.042 176.519 -0.181 0.000 1.213 85 W CA 1.041 58.024 57.345 -0.604 0.000 1.283 85 W CB -0.119 28.744 29.460 -0.996 0.000 1.119 85 W HN -0.016 nan 8.180 nan 0.000 0.542 86 K N 0.070 120.381 120.400 -0.149 0.000 2.097 86 K HA -0.168 4.152 4.320 0.001 0.000 0.206 86 K C 1.842 178.408 176.600 -0.057 0.000 1.049 86 K CA 1.853 57.991 56.287 -0.249 0.000 0.933 86 K CB -0.241 32.144 32.500 -0.191 0.000 0.717 86 K HN 0.217 nan 8.250 nan 0.000 0.442 87 E N -0.362 119.887 120.200 0.081 0.000 2.150 87 E HA -0.210 4.140 4.350 0.001 0.000 0.193 87 E C 1.681 178.397 176.600 0.195 0.000 0.985 87 E CA 0.923 57.392 56.400 0.114 0.000 0.814 87 E CB -0.110 29.687 29.700 0.162 0.000 0.752 87 E HN 0.417 nan 8.360 nan 0.000 0.466 88 W N 1.535 122.923 121.300 0.148 0.000 2.358 88 W HA -0.134 4.527 4.660 0.001 0.000 0.303 88 W C 1.783 178.433 176.519 0.218 0.000 1.208 88 W CA 1.219 58.745 57.345 0.302 0.000 1.274 88 W CB -0.041 29.670 29.460 0.419 0.000 1.138 88 W HN -0.082 nan 8.180 nan 0.000 0.515 89 I N 0.410 121.217 120.570 0.395 0.000 2.252 89 I HA -0.290 3.881 4.170 0.001 0.000 0.245 89 I C 2.447 178.530 176.117 -0.056 0.000 1.102 89 I CA 1.981 63.391 61.300 0.183 0.000 1.385 89 I CB -0.711 37.227 38.000 -0.102 0.000 1.064 89 I HN 0.080 nan 8.210 nan 0.000 0.414 90 E N 1.174 121.330 120.200 -0.072 0.000 2.110 90 E HA -0.284 4.066 4.350 0.001 0.000 0.193 90 E C 2.356 178.867 176.600 -0.149 0.000 0.988 90 E CA 1.221 57.563 56.400 -0.096 0.000 0.804 90 E CB 0.030 29.685 29.700 -0.075 0.000 0.745 90 E HN 0.312 nan 8.360 nan 0.000 0.458 91 R N -0.744 119.640 120.500 -0.192 0.000 2.075 91 R HA -0.095 4.245 4.340 0.001 0.000 0.226 91 R C 2.041 177.977 176.300 -0.607 0.000 1.114 91 R CA 1.545 57.433 56.100 -0.353 0.000 0.972 91 R CB -0.116 29.975 30.300 -0.347 0.000 0.869 91 R HN 0.340 nan 8.270 nan 0.000 0.437 92 H N -0.834 117.890 119.070 -0.577 0.000 2.520 92 H HA 0.127 4.684 4.556 0.001 0.000 0.279 92 H C 1.728 176.806 175.328 -0.416 0.000 0.990 92 H CA 1.013 56.672 56.048 -0.650 0.000 1.288 92 H CB 0.633 29.602 29.762 -1.322 0.000 1.446 92 H HN 0.258 nan 8.280 nan 0.000 0.538 93 I N -0.676 119.764 120.570 -0.216 0.000 4.035 93 I HA 0.109 4.280 4.170 0.001 0.000 0.321 93 I C 1.274 177.346 176.117 -0.074 0.000 1.289 93 I CA 0.533 61.788 61.300 -0.075 0.000 1.236 93 I CB 0.893 38.916 38.000 0.037 0.000 1.076 93 I HN 0.281 nan 8.210 nan 0.000 0.418 94 G N 1.858 110.592 108.800 -0.110 0.000 2.132 94 G HA2 -0.197 3.763 3.960 0.001 0.000 0.234 94 G HA3 -0.197 3.763 3.960 0.001 0.000 0.234 94 G C -0.018 174.849 174.900 -0.055 0.000 0.989 94 G CA -0.020 45.028 45.100 -0.087 0.000 0.676 94 G HN 0.155 nan 8.290 nan 0.000 0.522 95 V N 0.555 120.438 119.914 -0.051 0.000 2.540 95 V HA 0.585 4.706 4.120 0.001 0.000 0.302 95 V C 0.655 176.711 176.094 -0.064 0.000 1.035 95 V CA -1.035 61.244 62.300 -0.035 0.000 0.873 95 V CB 1.814 33.634 31.823 -0.005 0.000 0.992 95 V HN 0.408 nan 8.190 nan 0.000 0.428 96 R N 3.932 124.394 120.500 -0.064 0.000 2.357 96 R HA 0.475 4.815 4.340 0.001 0.000 0.296 96 R C -1.032 175.178 176.300 -0.150 0.000 1.052 96 R CA -0.652 55.389 56.100 -0.098 0.000 0.988 96 R CB 0.786 31.043 30.300 -0.073 0.000 1.025 96 R HN 0.484 nan 8.270 nan 0.000 0.469 97 I N 7.669 128.095 120.570 -0.240 0.000 2.304 97 I HA 0.219 4.389 4.170 0.001 0.000 0.291 97 I C -1.476 174.354 176.117 -0.478 0.000 1.018 97 I CA -2.867 58.178 61.300 -0.425 0.000 1.260 97 I CB 1.385 39.068 38.000 -0.529 0.000 1.390 97 I HN 0.600 nan 8.210 nan 0.000 0.475 98 P HA 0.089 nan 4.420 nan 0.000 0.257 98 P C -0.144 176.976 177.300 -0.300 0.000 1.241 98 P CA 0.347 63.200 63.100 -0.413 0.000 0.816 98 P CB 0.192 31.560 31.700 -0.554 0.000 1.150 99 F N 0.108 119.900 119.950 -0.262 0.000 2.497 99 F HA 0.825 5.352 4.527 0.001 0.000 0.331 99 F C -2.688 172.877 175.800 -0.391 0.000 1.060 99 F CA -3.812 54.061 58.000 -0.211 0.000 0.989 99 F CB -0.577 38.331 39.000 -0.153 0.000 1.245 99 F HN -0.348 nan 8.300 nan 0.000 0.486 100 P HA 0.333 nan 4.420 nan 0.000 0.274 100 P C -0.813 176.389 177.300 -0.165 0.000 1.237 100 P CA 0.019 62.728 63.100 -0.651 0.000 0.793 100 P CB 1.599 32.984 31.700 -0.524 0.000 0.977 101 I N 1.651 122.122 120.570 -0.166 0.000 2.498 101 I HA 0.353 4.523 4.170 0.001 0.000 0.290 101 I C 0.531 176.628 176.117 -0.034 0.000 1.032 101 I CA -1.171 60.050 61.300 -0.131 0.000 1.073 101 I CB 1.906 39.674 38.000 -0.387 0.000 1.251 101 I HN 0.156 nan 8.210 nan 0.000 0.426 102 I N 4.719 125.287 120.570 -0.002 0.000 2.588 102 I HA 0.245 4.416 4.170 0.001 0.000 0.283 102 I C 0.636 176.904 176.117 0.251 0.000 1.119 102 I CA 0.102 61.447 61.300 0.074 0.000 1.419 102 I CB 1.030 39.042 38.000 0.020 0.000 1.394 102 I HN 0.633 nan 8.210 nan 0.000 0.562 103 A N 6.024 128.936 122.820 0.153 0.000 2.253 103 A HA 0.431 4.751 4.320 0.001 0.000 0.316 103 A C -0.608 176.978 177.584 0.003 0.000 1.327 103 A CA -0.563 51.504 52.037 0.048 0.000 0.917 103 A CB 0.087 18.981 19.000 -0.177 0.000 1.162 103 A HN 0.729 nan 8.150 nan 0.000 0.535 104 D N 3.313 123.720 120.400 0.011 0.000 2.443 104 D HA 0.299 4.940 4.640 0.001 0.000 0.281 104 D C -3.135 173.155 176.300 -0.016 0.000 1.210 104 D CA -1.697 52.301 54.000 -0.004 0.000 0.875 104 D CB 0.980 41.783 40.800 0.006 0.000 1.125 104 D HN 0.152 nan 8.370 nan 0.000 0.503 105 P HA 0.086 nan 4.420 nan 0.000 0.271 105 P C 0.547 177.833 177.300 -0.023 0.000 1.216 105 P CA 0.270 63.354 63.100 -0.027 0.000 0.771 105 P CB 1.233 32.921 31.700 -0.021 0.000 0.864 106 Q N 2.071 121.853 119.800 -0.030 0.000 6.027 106 Q HA -0.148 4.193 4.340 0.001 0.000 0.290 106 Q C 1.125 177.110 176.000 -0.024 0.000 1.224 106 Q CA 1.732 57.520 55.803 -0.025 0.000 0.731 106 Q CB -2.568 26.161 28.738 -0.016 0.000 0.521 106 Q HN 0.889 nan 8.270 nan 0.000 0.977 107 G N -0.134 108.654 108.800 -0.021 0.000 2.176 107 G HA2 -0.342 3.618 3.960 0.001 0.000 0.252 107 G HA3 -0.342 3.618 3.960 0.001 0.000 0.252 107 G C 0.681 175.581 174.900 -0.002 0.000 1.024 107 G CA 1.443 46.536 45.100 -0.011 0.000 0.755 107 G HN 0.382 nan 8.290 nan 0.000 0.507 108 T N -0.257 114.294 114.554 -0.004 0.000 2.777 108 T HA -0.044 4.306 4.350 0.001 0.000 0.266 108 T C 2.615 177.314 174.700 -0.002 0.000 1.040 108 T CA 1.729 63.827 62.100 -0.004 0.000 1.141 108 T CB -0.031 68.833 68.868 -0.007 0.000 0.868 108 T HN 0.334 nan 8.240 nan 0.000 0.444 109 V N 1.691 121.608 119.914 0.006 0.000 2.379 109 V HA -0.056 4.064 4.120 0.001 0.000 0.245 109 V C 2.909 179.018 176.094 0.025 0.000 1.044 109 V CA 1.393 63.699 62.300 0.010 0.000 1.036 109 V CB -1.258 30.582 31.823 0.027 0.000 0.664 109 V HN 0.485 nan 8.190 nan 0.000 0.453 110 A N 0.414 123.259 122.820 0.042 0.000 1.917 110 A HA -0.270 4.051 4.320 0.001 0.000 0.219 110 A C 2.396 180.031 177.584 0.085 0.000 1.182 110 A CA 2.149 54.234 52.037 0.079 0.000 0.633 110 A CB -0.517 18.522 19.000 0.065 0.000 0.819 110 A HN 0.522 nan 8.150 nan 0.000 0.448 111 R N -1.372 119.156 120.500 0.047 0.000 2.092 111 R HA -0.086 4.254 4.340 0.001 0.000 0.231 111 R C 2.445 178.761 176.300 0.027 0.000 1.119 111 R CA 1.467 57.590 56.100 0.038 0.000 0.970 111 R CB -0.254 30.054 30.300 0.012 0.000 0.864 111 R HN 0.518 nan 8.270 nan 0.000 0.440 112 R N 0.881 121.381 120.500 0.000 0.000 2.152 112 R HA -0.033 4.307 4.340 0.001 0.000 0.232 112 R C 1.435 177.708 176.300 -0.046 0.000 1.117 112 R CA 1.105 57.181 56.100 -0.040 0.000 0.981 112 R CB 0.028 30.285 30.300 -0.071 0.000 0.870 112 R HN 0.194 nan 8.270 nan 0.000 0.451 113 L N -0.953 120.280 121.223 0.017 0.000 2.640 113 L HA 0.327 4.667 4.340 0.001 0.000 0.230 113 L C 0.726 177.809 176.870 0.354 0.000 1.123 113 L CA 0.286 55.180 54.840 0.089 0.000 0.900 113 L CB 0.498 42.578 42.059 0.036 0.000 1.146 113 L HN 0.499 nan 8.230 nan 0.000 0.484 114 G N 1.117 110.054 108.800 0.228 0.000 2.246 114 G HA2 -0.276 3.685 3.960 0.001 0.000 0.273 114 G HA3 -0.276 3.685 3.960 0.001 0.000 0.273 114 G C 0.481 175.619 174.900 0.396 0.000 1.055 114 G CA 0.146 45.381 45.100 0.225 0.000 0.851 114 G HN 0.357 nan 8.290 nan 0.000 0.500 115 L N -0.969 120.480 121.223 0.376 0.000 2.640 115 L HA 0.382 4.722 4.340 0.001 0.000 0.230 115 L C 1.047 178.128 176.870 0.352 0.000 1.123 115 L CA 0.051 55.148 54.840 0.429 0.000 0.900 115 L CB 0.216 42.472 42.059 0.329 0.000 1.146 115 L HN 0.236 nan 8.230 nan 0.000 0.484 116 L N -0.230 121.176 121.223 0.305 0.000 2.276 116 L HA 0.380 4.720 4.340 0.001 0.000 0.286 116 L C -0.266 176.781 176.870 0.295 0.000 1.024 116 L CA -0.517 54.459 54.840 0.228 0.000 0.826 116 L CB 0.737 42.860 42.059 0.107 0.000 1.211 116 L HN 0.060 nan 8.230 nan 0.000 0.422 117 H N 1.204 120.296 119.070 0.037 0.000 2.994 117 H HA 0.472 5.029 4.556 0.001 0.000 0.276 117 H C 0.732 176.066 175.328 0.011 0.000 1.575 117 H CA -0.188 55.863 56.048 0.006 0.000 1.583 117 H CB 1.192 30.956 29.762 0.004 0.000 1.735 117 H HN 0.535 nan 8.280 nan 0.000 0.901 118 A N -0.228 122.671 122.820 0.131 0.000 2.119 118 A HA -0.042 4.278 4.320 0.001 0.000 0.216 118 A C 1.709 179.336 177.584 0.072 0.000 1.152 118 A CA 0.923 53.000 52.037 0.065 0.000 0.708 118 A CB -0.415 18.603 19.000 0.030 0.000 0.805 118 A HN 0.736 nan 8.150 nan 0.000 0.460 119 E N -0.451 119.807 120.200 0.096 0.000 2.204 119 E HA -0.019 4.331 4.350 0.001 0.000 0.194 119 E C 0.118 176.767 176.600 0.081 0.000 0.989 119 E CA 0.831 57.279 56.400 0.080 0.000 0.824 119 E CB 0.077 29.827 29.700 0.084 0.000 0.756 119 E HN 0.383 nan 8.360 nan 0.000 0.477 120 S N -1.907 113.848 115.700 0.092 0.000 2.566 120 S HA 0.462 4.932 4.470 0.001 0.000 0.273 120 S C -0.302 174.336 174.600 0.063 0.000 1.157 120 S CA -0.284 57.968 58.200 0.088 0.000 0.938 120 S CB 1.641 64.921 63.200 0.134 0.000 1.087 120 S HN 0.064 nan 8.310 nan 0.000 0.474 121 A N 3.019 125.859 122.820 0.032 0.000 2.218 121 A HA 0.202 4.523 4.320 0.001 0.000 0.209 121 A C 1.782 179.341 177.584 -0.041 0.000 1.168 121 A CA 1.422 53.461 52.037 0.005 0.000 0.804 121 A CB -0.445 18.552 19.000 -0.004 0.000 0.834 121 A HN 0.815 nan 8.150 nan 0.000 0.482 122 T N -1.738 112.766 114.554 -0.084 0.000 3.038 122 T HA 0.175 4.525 4.350 0.001 0.000 0.244 122 T C 0.422 174.806 174.700 -0.525 0.000 1.016 122 T CA 0.112 62.039 62.100 -0.287 0.000 1.098 122 T CB -0.090 68.597 68.868 -0.301 0.000 0.954 122 T HN 0.482 nan 8.240 nan 0.000 0.469 123 H N 2.008 121.086 119.070 0.014 0.000 2.569 123 H HA 0.412 4.969 4.556 0.001 0.000 0.357 123 H C 0.172 175.519 175.328 0.031 0.000 1.153 123 H CA -0.274 55.777 56.048 0.005 0.000 1.193 123 H CB 1.588 31.349 29.762 -0.003 0.000 1.602 123 H HN 0.372 nan 8.280 nan 0.000 0.523 124 T N -0.841 113.792 114.554 0.131 0.000 2.860 124 T HA 0.296 4.646 4.350 0.001 0.000 0.299 124 T C 1.160 175.937 174.700 0.128 0.000 1.045 124 T CA -0.738 61.437 62.100 0.125 0.000 1.071 124 T CB 0.475 69.411 68.868 0.114 0.000 0.985 124 T HN 0.399 nan 8.240 nan 0.000 0.537 125 V N 0.297 120.269 119.914 0.096 0.000 3.751 125 V HA 0.416 4.537 4.120 0.001 0.000 0.279 125 V C 0.623 176.803 176.094 0.144 0.000 1.010 125 V CA -1.137 61.201 62.300 0.064 0.000 1.015 125 V CB -0.197 31.542 31.823 -0.139 0.000 1.240 125 V HN 0.885 nan 8.190 nan 0.000 0.438 126 R N 1.077 121.680 120.500 0.172 0.000 3.171 126 R HA 0.482 4.823 4.340 0.001 0.000 0.241 126 R C 0.306 176.709 176.300 0.171 0.000 1.421 126 R CA 0.229 56.460 56.100 0.218 0.000 1.444 126 R CB 0.374 30.812 30.300 0.229 0.000 1.247 126 R HN 0.994 nan 8.270 nan 0.000 0.636 127 G N 0.476 109.355 108.800 0.131 0.000 2.502 127 G HA2 0.508 4.469 3.960 0.001 0.000 0.305 127 G HA3 0.508 4.469 3.960 0.001 0.000 0.305 127 G C -0.760 174.129 174.900 -0.019 0.000 1.190 127 G CA -0.323 44.718 45.100 -0.100 0.000 0.933 127 G HN 0.203 nan 8.290 nan 0.000 0.503 128 V N 0.216 119.988 119.914 -0.237 0.000 2.668 128 V HA 0.462 4.583 4.120 0.001 0.000 0.304 128 V C -1.406 174.539 176.094 -0.248 0.000 1.071 128 V CA -0.608 61.662 62.300 -0.050 0.000 0.894 128 V CB 1.640 33.453 31.823 -0.017 0.000 1.008 128 V HN 0.607 nan 8.190 nan 0.000 0.425 129 F N 4.302 124.244 119.950 -0.013 0.000 2.493 129 F HA 0.656 5.184 4.527 0.001 0.000 0.329 129 F C 0.033 175.775 175.800 -0.097 0.000 1.126 129 F CA -0.549 57.442 58.000 -0.015 0.000 0.937 129 F CB 1.834 40.898 39.000 0.108 0.000 1.146 129 F HN 0.256 nan 8.300 nan 0.000 0.442 130 I N 4.313 124.917 120.570 0.057 0.000 2.321 130 I HA 0.449 4.620 4.170 0.001 0.000 0.291 130 I C -0.845 175.195 176.117 -0.128 0.000 0.998 130 I CA -0.600 60.693 61.300 -0.012 0.000 1.227 130 I CB 1.206 39.260 38.000 0.089 0.000 1.368 130 I HN 0.212 nan 8.210 nan 0.000 0.466 131 V N 5.457 125.116 119.914 -0.426 0.000 2.604 131 V HA 0.328 4.449 4.120 0.001 0.000 0.305 131 V C -0.427 175.280 176.094 -0.645 0.000 1.043 131 V CA -0.772 61.160 62.300 -0.614 0.000 0.888 131 V CB 2.037 33.037 31.823 -1.372 0.000 0.995 131 V HN 0.798 nan 8.190 nan 0.000 0.429 132 D N 3.705 123.616 120.400 -0.814 0.000 2.506 132 D HA 0.439 5.079 4.640 0.001 0.000 0.272 132 D C 1.056 176.831 176.300 -0.876 0.000 1.214 132 D CA -0.052 53.017 54.000 -1.552 0.000 1.067 132 D CB 1.279 41.007 40.800 -1.786 0.000 1.117 132 D HN 0.507 nan 8.370 nan 0.000 0.578 133 A N -0.681 121.613 122.820 -0.876 0.000 2.168 133 A HA -0.067 4.254 4.320 0.001 0.000 0.215 133 A C 1.862 179.374 177.584 -0.119 0.000 1.152 133 A CA 0.620 52.528 52.037 -0.214 0.000 0.716 133 A CB -0.576 18.444 19.000 0.033 0.000 0.794 133 A HN 0.508 nan 8.150 nan 0.000 0.465 134 R N -1.273 119.112 120.500 -0.191 0.000 2.310 134 R HA 0.242 4.582 4.340 0.001 0.000 0.202 134 R C 1.163 177.435 176.300 -0.047 0.000 0.933 134 R CA 0.535 56.585 56.100 -0.083 0.000 1.054 134 R CB 0.044 30.297 30.300 -0.078 0.000 0.985 134 R HN 0.600 nan 8.270 nan 0.000 0.489 135 G N 0.423 109.185 108.800 -0.064 0.000 2.141 135 G HA2 -0.223 3.737 3.960 0.001 0.000 0.231 135 G HA3 -0.223 3.737 3.960 0.001 0.000 0.231 135 G C -0.069 174.843 174.900 0.021 0.000 0.984 135 G CA -0.247 44.883 45.100 0.050 0.000 0.660 135 G HN 0.126 nan 8.290 nan 0.000 0.525 136 V N 1.938 121.790 119.914 -0.103 0.000 2.427 136 V HA 0.492 4.612 4.120 0.001 0.000 0.286 136 V C 1.079 177.115 176.094 -0.097 0.000 1.034 136 V CA -0.842 61.415 62.300 -0.072 0.000 0.893 136 V CB 1.623 33.388 31.823 -0.097 0.000 0.982 136 V HN 0.316 nan 8.190 nan 0.000 0.452 137 I N 6.189 126.773 120.570 0.023 0.000 2.598 137 I HA 0.163 4.333 4.170 0.001 0.000 0.284 137 I C 1.211 177.342 176.117 0.025 0.000 1.140 137 I CA 0.077 61.423 61.300 0.076 0.000 1.420 137 I CB 0.429 38.557 38.000 0.213 0.000 1.387 137 I HN 0.623 nan 8.210 nan 0.000 0.553 138 R N 3.374 123.878 120.500 0.008 0.000 2.316 138 R HA 0.324 4.664 4.340 0.001 0.000 0.201 138 R C 0.128 176.455 176.300 0.046 0.000 0.888 138 R CA 0.357 56.468 56.100 0.018 0.000 1.041 138 R CB 0.663 30.980 30.300 0.028 0.000 1.115 138 R HN 0.595 nan 8.270 nan 0.000 0.559 142 Y N 1.484 121.826 120.300 0.070 0.000 2.376 142 Y HA 0.550 5.100 4.550 0.001 0.000 0.326 142 Y C -0.515 175.428 175.900 0.072 0.000 0.970 142 Y CA -0.471 57.661 58.100 0.054 0.000 1.248 142 Y CB 1.289 39.747 38.460 -0.003 0.000 1.117 142 Y HN 0.281 nan 8.280 nan 0.000 0.476 143 Y N 5.062 125.404 120.300 0.069 0.000 2.432 143 Y HA 0.474 5.025 4.550 0.001 0.000 0.322 143 Y C -1.977 173.956 175.900 0.055 0.000 1.246 143 Y CA -2.188 55.949 58.100 0.061 0.000 1.268 143 Y CB 1.098 39.591 38.460 0.054 0.000 1.276 143 Y HN 0.347 nan 8.280 nan 0.000 0.499 147 L N 1.702 123.008 121.223 0.138 0.000 2.441 147 L HA 0.715 5.055 4.340 0.001 0.000 0.270 147 L C -0.005 176.981 176.870 0.193 0.000 0.973 147 L CA -0.426 54.512 54.840 0.162 0.000 0.842 147 L CB 1.585 43.767 42.059 0.205 0.000 1.239 147 L HN 0.199 nan 8.230 nan 0.000 0.406 148 G N 3.826 112.697 108.800 0.119 0.000 2.569 148 G HA2 0.351 4.312 3.960 0.001 0.000 0.249 148 G HA3 0.351 4.312 3.960 0.001 0.000 0.249 148 G C -0.113 174.755 174.900 -0.053 0.000 1.216 148 G CA -0.459 44.670 45.100 0.049 0.000 0.845 148 G HN 0.691 nan 8.290 nan 0.000 0.568 149 R N -0.905 119.425 120.500 -0.284 0.000 2.649 149 R HA 0.295 4.635 4.340 0.001 0.000 0.270 149 R C -0.426 175.660 176.300 -0.357 0.000 1.105 149 R CA -0.688 55.021 56.100 -0.652 0.000 1.193 149 R CB 0.575 30.429 30.300 -0.743 0.000 1.120 149 R HN 0.301 nan 8.270 nan 0.000 0.561 150 L N 2.416 123.447 121.223 -0.320 0.000 2.314 150 L HA 0.152 4.492 4.340 0.001 0.000 0.275 150 L C 0.443 177.134 176.870 -0.299 0.000 1.068 150 L CA 0.173 54.892 54.840 -0.202 0.000 0.894 150 L CB 1.327 43.341 42.059 -0.074 0.000 1.275 150 L HN 0.527 nan 8.230 nan 0.000 0.432 151 V N 3.019 122.678 119.914 -0.426 0.000 2.594 151 V HA -0.195 3.925 4.120 0.001 0.000 0.253 151 V C 1.624 177.492 176.094 -0.376 0.000 1.069 151 V CA 1.739 63.689 62.300 -0.584 0.000 1.082 151 V CB -0.614 30.652 31.823 -0.928 0.000 0.680 151 V HN 0.722 nan 8.190 nan 0.000 0.469 152 D N 0.003 120.228 120.400 -0.292 0.000 2.218 152 D HA -0.185 4.456 4.640 0.001 0.000 0.204 152 D C 2.153 178.331 176.300 -0.204 0.000 0.976 152 D CA 1.343 55.182 54.000 -0.269 0.000 0.853 152 D CB 0.029 40.747 40.800 -0.137 0.000 0.939 152 D HN 0.551 nan 8.370 nan 0.000 0.481 153 E N 1.008 121.128 120.200 -0.133 0.000 2.208 153 E HA -0.084 4.267 4.350 0.001 0.000 0.193 153 E C 2.026 178.587 176.600 -0.065 0.000 0.988 153 E CA 0.508 56.874 56.400 -0.057 0.000 0.828 153 E CB -0.286 29.408 29.700 -0.010 0.000 0.763 153 E HN 0.291 nan 8.360 nan 0.000 0.478 154 I N 0.002 120.511 120.570 -0.101 0.000 2.315 154 I HA -0.209 3.961 4.170 0.001 0.000 0.248 154 I C 2.191 178.276 176.117 -0.053 0.000 1.117 154 I CA 0.657 61.950 61.300 -0.012 0.000 1.404 154 I CB -0.179 37.857 38.000 0.060 0.000 1.071 154 I HN 0.141 nan 8.210 nan 0.000 0.419 155 L N 0.281 121.311 121.223 -0.321 0.000 2.027 155 L HA -0.198 4.142 4.340 0.001 0.000 0.206 155 L C 2.806 179.425 176.870 -0.420 0.000 1.074 155 L CA 1.323 55.716 54.840 -0.744 0.000 0.745 155 L CB -0.516 40.569 42.059 -1.623 0.000 0.898 155 L HN 0.187 nan 8.230 nan 0.000 0.433 156 R N 0.553 120.941 120.500 -0.187 0.000 2.091 156 R HA -0.199 4.141 4.340 0.001 0.000 0.238 156 R C 2.288 178.650 176.300 0.103 0.000 1.136 156 R CA 1.650 57.840 56.100 0.151 0.000 0.959 156 R CB -0.325 30.082 30.300 0.179 0.000 0.856 156 R HN 0.300 nan 8.270 nan 0.000 0.437 157 I N 0.612 121.207 120.570 0.041 0.000 2.127 157 I HA -0.299 3.872 4.170 0.001 0.000 0.241 157 I C 2.446 178.574 176.117 0.018 0.000 1.075 157 I CA 1.611 62.940 61.300 0.048 0.000 1.334 157 I CB -0.337 37.695 38.000 0.054 0.000 1.040 157 I HN 0.162 nan 8.210 nan 0.000 0.405 158 V N -1.285 118.618 119.914 -0.017 0.000 2.427 158 V HA -0.192 3.929 4.120 0.001 0.000 0.248 158 V C 2.559 178.510 176.094 -0.238 0.000 1.051 158 V CA 1.553 63.775 62.300 -0.129 0.000 1.048 158 V CB -0.767 30.991 31.823 -0.108 0.000 0.666 158 V HN 0.236 nan 8.190 nan 0.000 0.456 159 K N 1.852 122.191 120.400 -0.102 0.000 2.032 159 K HA -0.025 4.295 4.320 0.001 0.000 0.209 159 K C 2.193 178.751 176.600 -0.071 0.000 1.048 159 K CA 2.257 58.524 56.287 -0.034 0.000 0.927 159 K CB -1.233 31.404 32.500 0.228 0.000 0.712 159 K HN 0.608 nan 8.250 nan 0.000 0.441 160 A N 0.468 123.273 122.820 -0.026 0.000 1.930 160 A HA -0.047 4.274 4.320 0.001 0.000 0.217 160 A C 2.399 179.879 177.584 -0.173 0.000 1.175 160 A CA 1.268 53.206 52.037 -0.166 0.000 0.627 160 A CB -0.519 18.428 19.000 -0.088 0.000 0.815 160 A HN 0.290 nan 8.150 nan 0.000 0.443 161 L N -0.759 120.414 121.223 -0.084 0.000 2.017 161 L HA -0.207 4.134 4.340 0.001 0.000 0.208 161 L C 2.614 179.486 176.870 0.003 0.000 1.073 161 L CA 1.789 56.643 54.840 0.022 0.000 0.745 161 L CB -0.428 41.765 42.059 0.224 0.000 0.894 161 L HN 0.329 nan 8.230 nan 0.000 0.432 162 K N -0.002 120.262 120.400 -0.227 0.000 2.026 162 K HA -0.166 4.154 4.320 0.001 0.000 0.208 162 K C 2.130 178.671 176.600 -0.098 0.000 1.048 162 K CA 1.249 57.405 56.287 -0.218 0.000 0.929 162 K CB -0.192 32.034 32.500 -0.455 0.000 0.713 162 K HN 0.197 nan 8.250 nan 0.000 0.439 163 L N -0.112 121.025 121.223 -0.144 0.000 2.017 163 L HA -0.166 4.174 4.340 0.001 0.000 0.208 163 L C 2.515 179.307 176.870 -0.130 0.000 1.073 163 L CA 1.530 56.286 54.840 -0.139 0.000 0.745 163 L CB -0.808 41.108 42.059 -0.237 0.000 0.894 163 L HN 0.399 nan 8.230 nan 0.000 0.432 164 G N -0.633 108.073 108.800 -0.158 0.000 2.442 164 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 164 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 164 G C 1.118 175.996 174.900 -0.037 0.000 1.141 164 G CA 0.983 46.011 45.100 -0.120 0.000 0.763 164 G HN 0.314 nan 8.290 nan 0.000 0.554 165 D N 0.042 120.452 120.400 0.017 0.000 2.117 165 D HA -0.066 4.574 4.640 0.001 0.000 0.198 165 D C 2.681 179.008 176.300 0.046 0.000 0.982 165 D CA 1.314 55.352 54.000 0.063 0.000 0.828 165 D CB -0.301 40.593 40.800 0.157 0.000 0.967 165 D HN 0.310 nan 8.370 nan 0.000 0.464 166 S N -0.497 115.222 115.700 0.032 0.000 2.406 166 S HA -0.056 4.414 4.470 0.001 0.000 0.228 166 S C 1.445 176.053 174.600 0.015 0.000 1.020 166 S CA 0.405 58.622 58.200 0.028 0.000 0.965 166 S CB 0.077 63.288 63.200 0.018 0.000 0.798 166 S HN 0.012 nan 8.310 nan 0.000 0.488 167 L N 1.004 122.224 121.223 -0.005 0.000 2.607 167 L HA 0.448 4.789 4.340 0.001 0.000 0.228 167 L C 0.566 177.437 176.870 0.001 0.000 1.123 167 L CA 0.554 55.393 54.840 -0.001 0.000 0.890 167 L CB -0.962 41.085 42.059 -0.020 0.000 1.103 167 L HN 0.231 nan 8.230 nan 0.000 0.468 168 K N 0.479 120.878 120.400 -0.002 0.000 3.393 168 K HA -0.196 4.125 4.320 0.001 0.000 0.272 168 K C -0.203 176.385 176.600 -0.021 0.000 1.004 168 K CA 0.418 56.705 56.287 -0.001 0.000 0.764 168 K CB -0.691 31.819 32.500 0.016 0.000 1.373 168 K HN 0.085 nan 8.250 nan 0.000 0.458 169 R N -0.426 120.045 120.500 -0.048 0.000 2.867 169 R HA 0.746 5.086 4.340 0.001 0.000 0.268 169 R C -0.444 175.798 176.300 -0.096 0.000 1.014 169 R CA -0.472 55.585 56.100 -0.072 0.000 0.946 169 R CB 1.801 32.048 30.300 -0.088 0.000 1.208 169 R HN 0.212 nan 8.270 nan 0.000 0.477 170 A N 0.809 123.566 122.820 -0.104 0.000 2.281 170 A HA 0.674 4.995 4.320 0.001 0.000 0.329 170 A C -0.606 176.871 177.584 -0.178 0.000 1.122 170 A CA -0.559 51.407 52.037 -0.118 0.000 0.850 170 A CB 1.105 20.046 19.000 -0.098 0.000 1.207 170 A HN 0.291 nan 8.150 nan 0.000 0.495 171 V N 3.032 122.830 119.914 -0.193 0.000 2.384 171 V HA 0.409 4.529 4.120 0.001 0.000 0.287 171 V C -1.929 174.104 176.094 -0.102 0.000 1.020 171 V CA -1.204 60.940 62.300 -0.260 0.000 0.850 171 V CB 1.181 32.805 31.823 -0.333 0.000 0.987 171 V HN 0.930 nan 8.190 nan 0.000 0.436 172 P HA 0.267 nan 4.420 nan 0.000 0.272 172 P C -0.174 177.177 177.300 0.085 0.000 1.240 172 P CA -0.199 62.916 63.100 0.025 0.000 0.791 172 P CB 0.872 32.602 31.700 0.050 0.000 0.978 173 A N 1.543 124.395 122.820 0.053 0.000 2.561 173 A HA 0.008 4.328 4.320 0.001 0.000 0.234 173 A C 0.831 178.473 177.584 0.098 0.000 1.055 173 A CA 0.717 52.792 52.037 0.064 0.000 0.756 173 A CB -0.859 18.165 19.000 0.041 0.000 0.986 173 A HN 0.743 nan 8.150 nan 0.000 0.505 174 D N -1.209 119.251 120.400 0.100 0.000 3.076 174 D HA -0.175 4.465 4.640 0.001 0.000 0.218 174 D C -0.267 176.089 176.300 0.094 0.000 1.156 174 D CA 1.616 55.661 54.000 0.075 0.000 0.921 174 D CB -1.765 39.051 40.800 0.026 0.000 1.113 174 D HN 0.782 nan 8.370 nan 0.000 0.418 175 W N 1.251 122.537 121.300 -0.023 0.000 2.181 175 W HA 0.346 5.006 4.660 0.001 0.000 0.335 175 W C -1.692 174.811 176.519 -0.026 0.000 1.310 175 W CA 0.876 58.205 57.345 -0.027 0.000 1.226 175 W CB 0.662 30.107 29.460 -0.025 0.000 1.155 175 W HN 0.025 nan 8.180 nan 0.000 0.565 176 P HA -0.163 nan 4.420 nan 0.000 0.535 176 P C -0.539 176.325 177.300 -0.727 0.000 0.651 176 P CA 0.071 62.208 63.100 -1.605 0.000 2.509 176 P CB -0.060 31.013 31.700 -1.045 0.000 1.141 177 N N 0.119 118.583 118.700 -0.392 0.000 2.541 177 N HA 0.137 4.877 4.740 0.001 0.000 0.297 177 N C -0.393 175.054 175.510 -0.105 0.000 1.503 177 N CA -0.136 52.791 53.050 -0.204 0.000 0.919 177 N CB -0.134 38.257 38.487 -0.159 0.000 1.305 177 N HN 0.251 nan 8.380 nan 0.000 0.501 178 N N 1.053 119.710 118.700 -0.072 0.000 2.458 178 N HA -0.029 4.712 4.740 0.001 0.000 0.258 178 N C 0.488 175.969 175.510 -0.049 0.000 1.219 178 N CA 0.388 53.427 53.050 -0.018 0.000 0.902 178 N CB 1.136 39.643 38.487 0.034 0.000 1.076 178 N HN 0.158 nan 8.380 nan 0.000 0.455 179 E N 2.715 122.892 120.200 -0.038 0.000 2.347 179 E HA -0.042 4.309 4.350 0.001 0.000 0.196 179 E C 1.288 177.846 176.600 -0.070 0.000 1.008 179 E CA 0.841 57.212 56.400 -0.048 0.000 0.852 179 E CB 0.262 29.943 29.700 -0.033 0.000 0.783 179 E HN 0.663 nan 8.360 nan 0.000 0.505 180 I N 0.232 120.749 120.570 -0.088 0.000 2.556 180 I HA -0.030 4.140 4.170 0.001 0.000 0.251 180 I C 1.901 177.860 176.117 -0.263 0.000 1.105 180 I CA 0.782 61.984 61.300 -0.163 0.000 1.436 180 I CB 0.148 38.049 38.000 -0.166 0.000 1.139 180 I HN 0.105 nan 8.210 nan 0.000 0.438 181 I N -2.333 118.065 120.570 -0.288 0.000 4.050 181 I HA 0.564 4.734 4.170 0.001 0.000 0.327 181 I C 1.091 177.115 176.117 -0.156 0.000 1.473 181 I CA -0.089 60.951 61.300 -0.433 0.000 1.124 181 I CB 0.245 37.662 38.000 -0.971 0.000 1.129 181 I HN 0.227 nan 8.210 nan 0.000 0.428 182 G N 3.811 112.557 108.800 -0.091 0.000 2.574 182 G HA2 -0.385 3.575 3.960 0.001 0.000 0.301 182 G HA3 -0.385 3.575 3.960 0.001 0.000 0.301 182 G C 0.640 175.502 174.900 -0.063 0.000 1.166 182 G CA 0.834 45.894 45.100 -0.067 0.000 0.971 182 G HN 0.778 nan 8.290 nan 0.000 0.542 183 E N 1.576 121.761 120.200 -0.026 0.000 2.501 183 E HA 0.439 4.790 4.350 0.001 0.000 0.200 183 E C 1.187 178.047 176.600 0.433 0.000 1.016 183 E CA 0.331 56.724 56.400 -0.011 0.000 0.921 183 E CB 0.110 29.724 29.700 -0.144 0.000 1.034 183 E HN 0.940 nan 8.360 nan 0.000 0.468 184 G N 1.427 110.410 108.800 0.305 0.000 2.614 184 G HA2 0.331 4.292 3.960 0.001 0.000 0.239 184 G HA3 0.331 4.292 3.960 0.001 0.000 0.239 184 G C -0.417 174.688 174.900 0.342 0.000 1.240 184 G CA -0.286 45.045 45.100 0.386 0.000 0.842 184 G HN 0.159 nan 8.290 nan 0.000 0.584 185 L N 0.074 121.470 121.223 0.289 0.000 2.354 185 L HA 0.477 4.818 4.340 0.001 0.000 0.269 185 L C -0.193 176.764 176.870 0.145 0.000 1.005 185 L CA -0.883 54.011 54.840 0.089 0.000 0.819 185 L CB 2.320 44.362 42.059 -0.029 0.000 1.311 185 L HN 0.338 nan 8.230 nan 0.000 0.423 186 I N 1.815 122.397 120.570 0.019 0.000 2.365 186 I HA 0.196 4.366 4.170 0.001 0.000 0.291 186 I C -0.168 175.913 176.117 -0.059 0.000 1.004 186 I CA -0.589 60.715 61.300 0.007 0.000 1.311 186 I CB 1.745 39.671 38.000 -0.123 0.000 1.401 186 I HN 0.193 nan 8.210 nan 0.000 0.491 187 V N 8.879 128.728 119.914 -0.109 0.000 2.508 187 V HA 0.147 4.268 4.120 0.001 0.000 0.281 187 V C -1.832 174.197 176.094 -0.109 0.000 1.041 187 V CA -1.520 60.662 62.300 -0.198 0.000 1.016 187 V CB 0.279 31.805 31.823 -0.494 0.000 0.984 187 V HN 0.617 nan 8.190 nan 0.000 0.478 188 P HA 0.078 nan 4.420 nan 0.000 0.261 188 P C -2.449 174.863 177.300 0.019 0.000 1.173 188 P CA -0.742 62.345 63.100 -0.021 0.000 0.760 188 P CB -0.271 31.426 31.700 -0.006 0.000 0.783 189 P HA 0.212 nan 4.420 nan 0.000 0.269 189 P C -2.502 174.925 177.300 0.212 0.000 1.209 189 P CA -1.476 61.717 63.100 0.153 0.000 0.776 189 P CB -0.829 30.977 31.700 0.176 0.000 0.876 190 P HA 0.113 nan 4.420 nan 0.000 0.269 190 P C 0.620 178.095 177.300 0.292 0.000 1.209 190 P CA 0.376 63.645 63.100 0.282 0.000 0.776 190 P CB 0.245 32.151 31.700 0.343 0.000 0.876 191 T N -0.846 113.806 114.554 0.164 0.000 3.040 191 T HA 0.168 4.518 4.350 0.001 0.000 0.266 191 T C 0.248 174.981 174.700 0.056 0.000 1.005 191 T CA 0.244 62.416 62.100 0.120 0.000 0.906 191 T CB -0.077 68.845 68.868 0.089 0.000 1.082 191 T HN 0.643 nan 8.240 nan 0.000 0.531 192 T N -2.168 112.399 114.554 0.021 0.000 2.896 192 T HA 0.504 4.854 4.350 0.001 0.000 0.297 192 T C 0.685 175.324 174.700 -0.102 0.000 1.108 192 T CA -0.695 61.387 62.100 -0.031 0.000 1.004 192 T CB 2.330 71.189 68.868 -0.015 0.000 1.159 192 T HN -0.058 nan 8.240 nan 0.000 0.499 193 E N 0.189 120.311 120.200 -0.130 0.000 2.072 193 E HA -0.173 4.177 4.350 0.001 0.000 0.191 193 E C 1.380 177.891 176.600 -0.148 0.000 0.985 193 E CA 1.972 58.252 56.400 -0.199 0.000 0.801 193 E CB -0.038 29.569 29.700 -0.155 0.000 0.750 193 E HN 0.865 nan 8.360 nan 0.000 0.452 194 D N -0.455 119.895 120.400 -0.083 0.000 2.234 194 D HA -0.210 4.431 4.640 0.001 0.000 0.205 194 D C 1.987 178.270 176.300 -0.030 0.000 0.962 194 D CA 0.754 54.721 54.000 -0.055 0.000 0.855 194 D CB -0.349 40.431 40.800 -0.033 0.000 0.951 194 D HN 0.164 nan 8.370 nan 0.000 0.500 195 Q N 0.167 119.958 119.800 -0.014 0.000 2.084 195 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 195 Q C 2.127 178.154 176.000 0.045 0.000 0.978 195 Q CA 1.711 57.530 55.803 0.028 0.000 0.844 195 Q CB -0.275 28.490 28.738 0.045 0.000 0.898 195 Q HN 0.392 nan 8.270 nan 0.000 0.426 196 A N 0.794 123.607 122.820 -0.013 0.000 1.902 196 A HA -0.225 4.096 4.320 0.001 0.000 0.217 196 A C 2.067 179.660 177.584 0.015 0.000 1.181 196 A CA 1.651 53.691 52.037 0.005 0.000 0.623 196 A CB -0.574 18.172 19.000 -0.424 0.000 0.818 196 A HN 0.374 nan 8.150 nan 0.000 0.443 197 R N -0.213 120.255 120.500 -0.054 0.000 2.073 197 R HA -0.032 4.308 4.340 0.001 0.000 0.234 197 R C 2.260 178.573 176.300 0.022 0.000 1.134 197 R CA 1.734 57.820 56.100 -0.023 0.000 0.952 197 R CB -0.600 29.672 30.300 -0.045 0.000 0.850 197 R HN 0.408 nan 8.270 nan 0.000 0.433 198 A N 0.841 123.676 122.820 0.024 0.000 1.883 198 A HA -0.149 4.171 4.320 0.001 0.000 0.217 198 A C 1.525 179.146 177.584 0.062 0.000 1.186 198 A CA 1.119 53.176 52.037 0.035 0.000 0.624 198 A CB -0.570 18.450 19.000 0.033 0.000 0.822 198 A HN 0.394 nan 8.150 nan 0.000 0.444 202 S N 0.158 115.856 115.700 -0.004 0.000 2.382 202 S HA 0.023 4.493 4.470 0.001 0.000 0.228 202 S C 1.869 176.425 174.600 -0.073 0.000 1.027 202 S CA 1.544 59.719 58.200 -0.042 0.000 0.991 202 S CB -0.276 62.890 63.200 -0.055 0.000 0.823 202 S HN 0.838 nan 8.310 nan 0.000 0.469 203 G N 0.910 109.675 108.800 -0.057 0.000 2.187 203 G HA2 -0.350 3.610 3.960 0.001 0.000 0.261 203 G HA3 -0.350 3.610 3.960 0.001 0.000 0.261 203 G C 0.575 175.371 174.900 -0.174 0.000 1.000 203 G CA 0.723 45.773 45.100 -0.084 0.000 0.718 203 G HN 0.621 nan 8.290 nan 0.000 0.519 204 Q N -1.679 117.936 119.800 -0.307 0.000 2.369 204 Q HA 0.144 4.485 4.340 0.001 0.000 0.206 204 Q C 0.547 176.147 176.000 -0.668 0.000 0.963 204 Q CA 0.912 56.379 55.803 -0.560 0.000 0.894 204 Q CB 0.137 28.272 28.738 -1.005 0.000 0.965 204 Q HN 0.781 nan 8.270 nan 0.000 0.475 205 Y N -1.216 119.011 120.300 -0.122 0.000 2.633 205 Y HA 0.440 4.991 4.550 0.001 0.000 0.339 205 Y C -0.053 175.639 175.900 -0.346 0.000 1.045 205 Y CA -1.516 56.453 58.100 -0.220 0.000 1.098 205 Y CB 1.191 39.548 38.460 -0.171 0.000 1.296 205 Y HN -0.277 nan 8.280 nan 0.000 0.494 206 R N 0.936 121.163 120.500 -0.455 0.000 2.539 206 R HA 0.570 4.911 4.340 0.001 0.000 0.275 206 R C -0.881 174.984 176.300 -0.726 0.000 1.077 206 R CA -0.201 55.457 56.100 -0.737 0.000 1.097 206 R CB 0.902 30.409 30.300 -1.321 0.000 1.018 206 R HN 0.786 nan 8.270 nan 0.000 0.483 207 S N 1.091 116.573 115.700 -0.363 0.000 2.570 207 S HA 0.345 4.815 4.470 0.001 0.000 0.270 207 S C -0.565 173.998 174.600 -0.061 0.000 1.149 207 S CA -0.902 57.240 58.200 -0.096 0.000 0.837 207 S CB 1.432 64.607 63.200 -0.042 0.000 1.124 207 S HN 0.306 nan 8.310 nan 0.000 0.465 208 L N 0.783 121.925 121.223 -0.135 0.000 2.642 208 L HA 0.589 4.929 4.340 0.001 0.000 0.233 208 L C 0.038 176.699 176.870 -0.350 0.000 1.077 208 L CA 1.305 55.965 54.840 -0.300 0.000 0.879 208 L CB -0.350 41.306 42.059 -0.671 0.000 1.151 208 L HN 0.969 nan 8.230 nan 0.000 0.495 209 D N -3.039 117.098 120.400 -0.438 0.000 2.764 209 D HA 0.042 4.683 4.640 0.001 0.000 0.293 209 D C 0.388 176.418 176.300 -0.449 0.000 1.287 209 D CA -0.353 53.343 54.000 -0.507 0.000 0.768 209 D CB 0.187 40.437 40.800 -0.917 0.000 1.288 209 D HN -0.022 nan 8.370 nan 0.000 0.426 210 W N 1.077 122.319 121.300 -0.098 0.000 2.421 210 W HA -0.008 4.652 4.660 0.001 0.000 0.270 210 W C 1.125 177.693 176.519 0.081 0.000 1.233 210 W CA 0.456 57.821 57.345 0.034 0.000 1.226 210 W CB -0.839 28.697 29.460 0.127 0.000 1.121 210 W HN 0.511 nan 8.180 nan 0.000 0.579 211 W N -1.517 119.349 121.300 -0.724 0.000 3.278 211 W HA 0.324 4.984 4.660 0.001 0.000 0.308 211 W C -0.322 176.104 176.519 -0.156 0.000 1.253 211 W CA -0.864 56.155 57.345 -0.543 0.000 1.759 211 W CB -1.560 27.258 29.460 -1.070 0.000 1.093 211 W HN -0.158 nan 8.180 nan 0.000 0.648 212 F N 2.309 121.831 119.950 -0.712 0.000 2.449 212 F HA 0.445 4.972 4.527 0.001 0.000 0.344 212 F C -0.630 175.090 175.800 -0.134 0.000 1.180 212 F CA -0.369 57.342 58.000 -0.481 0.000 1.209 212 F CB 0.156 38.610 39.000 -0.909 0.000 1.440 212 F HN -0.324 nan 8.300 nan 0.000 0.526 213 C N 2.507 121.962 119.300 0.258 0.000 2.435 213 C HA 0.702 5.162 4.460 0.001 0.000 0.333 213 C C -0.745 174.421 174.990 0.294 0.000 1.202 213 C CA -0.523 58.603 59.018 0.179 0.000 1.830 213 C CB 0.541 28.231 27.740 -0.084 0.000 2.326 213 C HN 0.943 nan 8.230 nan 0.000 0.507 214 W N 2.633 123.943 121.300 0.017 0.000 3.025 214 W HA 0.743 5.403 4.660 0.001 0.000 0.343 214 W C -1.418 175.149 176.519 0.080 0.000 1.246 214 W CA -0.607 56.742 57.345 0.007 0.000 1.178 214 W CB 0.578 30.110 29.460 0.119 0.000 1.463 214 W HN 0.649 nan 8.180 nan 0.000 0.578 215 D N -0.723 119.780 120.400 0.171 0.000 2.895 215 D HA 0.522 5.163 4.640 0.001 0.000 0.320 215 D C -0.788 175.683 176.300 0.286 0.000 1.249 215 D CA -0.404 53.656 54.000 0.099 0.000 0.997 215 D CB 1.102 41.993 40.800 0.152 0.000 1.430 215 D HN 0.496 nan 8.370 nan 0.000 0.558 216 T N -2.381 112.291 114.554 0.198 0.000 3.504 216 T HA 0.432 4.782 4.350 0.001 0.000 0.286 216 T C -2.078 172.712 174.700 0.150 0.000 1.530 216 T CA -0.904 61.325 62.100 0.215 0.000 1.652 216 T CB 0.766 69.749 68.868 0.192 0.000 0.895 216 T HN 0.282 nan 8.240 nan 0.000 0.674 217 P HA 0.366 nan 4.420 nan 0.000 0.255 217 P C 0.443 177.799 177.300 0.093 0.000 1.248 217 P CA -0.158 63.000 63.100 0.097 0.000 0.807 217 P CB 0.031 31.779 31.700 0.080 0.000 1.150 218 A N 0.941 123.842 122.820 0.134 0.000 2.354 218 A HA 0.471 4.792 4.320 0.001 0.000 0.269 218 A C 0.748 178.401 177.584 0.115 0.000 1.109 218 A CA -0.233 51.887 52.037 0.139 0.000 0.800 218 A CB 0.167 19.325 19.000 0.262 0.000 1.045 218 A HN 0.274 nan 8.150 nan 0.000 0.489 219 S N 2.048 117.797 115.700 0.081 0.000 2.579 219 S HA 0.142 4.612 4.470 0.001 0.000 0.275 219 S C 1.042 175.670 174.600 0.046 0.000 1.345 219 S CA -0.190 58.041 58.200 0.051 0.000 1.031 219 S CB 0.513 63.732 63.200 0.032 0.000 0.892 219 S HN 0.694 nan 8.310 nan 0.000 0.529 220 R N 0.759 121.271 120.500 0.021 0.000 2.127 220 R HA -0.107 4.233 4.340 0.001 0.000 0.238 220 R C 1.112 177.397 176.300 -0.025 0.000 1.134 220 R CA 1.787 57.884 56.100 -0.005 0.000 0.975 220 R CB -0.452 29.841 30.300 -0.012 0.000 0.865 220 R HN 0.699 nan 8.270 nan 0.000 0.447 221 D N 0.329 120.719 120.400 -0.018 0.000 2.123 221 D HA -0.097 4.544 4.640 0.001 0.000 0.200 221 D C 1.395 177.669 176.300 -0.043 0.000 0.976 221 D CA 1.011 54.988 54.000 -0.038 0.000 0.831 221 D CB -0.235 40.547 40.800 -0.028 0.000 0.974 221 D HN 0.081 nan 8.370 nan 0.000 0.469 222 D N 0.072 120.473 120.400 0.001 0.000 2.144 222 D HA -0.092 4.549 4.640 0.001 0.000 0.199 222 D C 2.240 178.565 176.300 0.042 0.000 0.984 222 D CA 0.413 54.434 54.000 0.035 0.000 0.834 222 D CB -0.115 40.741 40.800 0.092 0.000 0.955 222 D HN 0.060 nan 8.370 nan 0.000 0.465 223 V N 0.859 120.785 119.914 0.021 0.000 2.358 223 V HA -0.194 3.927 4.120 0.001 0.000 0.246 223 V C 2.296 178.241 176.094 -0.249 0.000 1.047 223 V CA 1.532 63.748 62.300 -0.140 0.000 1.035 223 V CB -0.396 31.360 31.823 -0.113 0.000 0.658 223 V HN 0.165 nan 8.190 nan 0.000 0.452 224 E N -0.282 119.810 120.200 -0.180 0.000 2.106 224 E HA -0.239 4.111 4.350 0.001 0.000 0.192 224 E C 2.284 178.718 176.600 -0.276 0.000 0.984 224 E CA 1.200 57.479 56.400 -0.201 0.000 0.806 224 E CB -0.030 29.587 29.700 -0.138 0.000 0.750 224 E HN 0.694 nan 8.360 nan 0.000 0.458 225 E N 0.404 120.430 120.200 -0.290 0.000 2.051 225 E HA -0.204 4.147 4.350 0.001 0.000 0.192 225 E C 1.955 178.004 176.600 -0.919 0.000 0.991 225 E CA 1.082 57.203 56.400 -0.465 0.000 0.799 225 E CB -0.052 29.453 29.700 -0.325 0.000 0.748 225 E HN 0.218 nan 8.360 nan 0.000 0.449 226 A N 1.050 123.477 122.820 -0.655 0.000 1.930 226 A HA -0.105 4.215 4.320 0.001 0.000 0.217 226 A C 2.172 179.459 177.584 -0.494 0.000 1.175 226 A CA 1.001 52.659 52.037 -0.631 0.000 0.627 226 A CB -0.339 18.558 19.000 -0.173 0.000 0.815 226 A HN 0.134 nan 8.150 nan 0.000 0.443 227 R N -0.862 119.383 120.500 -0.425 0.000 2.090 227 R HA -0.070 4.271 4.340 0.001 0.000 0.228 227 R C 2.430 178.584 176.300 -0.244 0.000 1.110 227 R CA 1.217 57.133 56.100 -0.306 0.000 0.973 227 R CB -0.305 29.831 30.300 -0.272 0.000 0.869 227 R HN 0.606 nan 8.270 nan 0.000 0.440 228 R N 0.284 120.599 120.500 -0.308 0.000 2.105 228 R HA -0.176 4.164 4.340 0.001 0.000 0.239 228 R C 1.856 178.097 176.300 -0.099 0.000 1.135 228 R CA 1.603 57.575 56.100 -0.214 0.000 0.967 228 R CB -0.312 29.840 30.300 -0.246 0.000 0.861 228 R HN 0.338 nan 8.270 nan 0.000 0.442 229 Y N 0.526 120.755 120.300 -0.118 0.000 2.128 229 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 229 Y C 2.360 178.196 175.900 -0.107 0.000 1.154 229 Y CA 0.789 58.814 58.100 -0.125 0.000 1.149 229 Y CB -0.217 38.161 38.460 -0.137 0.000 0.976 229 Y HN 0.066 nan 8.280 nan 0.000 0.505 230 L N -0.267 121.000 121.223 0.074 0.000 2.083 230 L HA -0.208 4.133 4.340 0.001 0.000 0.209 230 L C 2.569 179.427 176.870 -0.019 0.000 1.083 230 L CA 1.210 56.056 54.840 0.010 0.000 0.752 230 L CB -0.481 41.561 42.059 -0.029 0.000 0.899 230 L HN 0.193 nan 8.230 nan 0.000 0.433 231 R N -0.300 120.176 120.500 -0.039 0.000 2.092 231 R HA -0.154 4.187 4.340 0.001 0.000 0.231 231 R C 2.424 178.709 176.300 -0.026 0.000 1.119 231 R CA 1.139 57.213 56.100 -0.042 0.000 0.970 231 R CB -0.232 30.035 30.300 -0.056 0.000 0.864 231 R HN 0.265 nan 8.270 nan 0.000 0.440 232 R N 0.654 121.146 120.500 -0.014 0.000 2.091 232 R HA -0.141 4.199 4.340 0.001 0.000 0.238 232 R C 2.115 178.403 176.300 -0.019 0.000 1.136 232 R CA 1.673 57.766 56.100 -0.010 0.000 0.959 232 R CB -0.261 30.043 30.300 0.006 0.000 0.856 232 R HN 0.205 nan 8.270 nan 0.000 0.437 233 A N 0.491 123.299 122.820 -0.020 0.000 1.933 233 A HA -0.099 4.221 4.320 0.001 0.000 0.218 233 A C 2.285 179.854 177.584 -0.025 0.000 1.175 233 A CA 1.730 53.747 52.037 -0.032 0.000 0.628 233 A CB -0.690 18.291 19.000 -0.032 0.000 0.814 233 A HN 0.554 nan 8.150 nan 0.000 0.444 234 A N -0.711 122.096 122.820 -0.021 0.000 2.067 234 A HA 0.082 4.403 4.320 0.001 0.000 0.217 234 A C 1.115 178.689 177.584 -0.017 0.000 1.156 234 A CA 0.703 52.728 52.037 -0.019 0.000 0.683 234 A CB -0.233 18.754 19.000 -0.023 0.000 0.808 234 A HN 0.615 nan 8.150 nan 0.000 0.455 235 E N 0.855 121.044 120.200 -0.018 0.000 2.259 235 E HA 0.251 4.602 4.350 0.001 0.000 0.281 235 E C -0.321 176.273 176.600 -0.010 0.000 1.037 235 E CA -0.556 55.836 56.400 -0.014 0.000 0.854 235 E CB 0.416 30.107 29.700 -0.015 0.000 1.051 235 E HN 0.264 nan 8.360 nan 0.000 0.409 236 K N 6.010 126.406 120.400 -0.007 0.000 2.416 236 K HA 0.153 4.474 4.320 0.001 0.000 0.283 236 K C -2.058 174.543 176.600 0.002 0.000 1.037 236 K CA -1.354 54.932 56.287 -0.002 0.000 0.995 236 K CB 0.513 33.013 32.500 0.000 0.000 0.938 236 K HN 0.332 nan 8.250 nan 0.000 0.475 237 P HA 0.039 nan 4.420 nan 0.000 0.271 237 P C -1.208 176.101 177.300 0.014 0.000 1.218 237 P CA -0.370 62.736 63.100 0.010 0.000 0.780 237 P CB 1.092 32.802 31.700 0.016 0.000 0.901 238 A N 2.740 125.568 122.820 0.013 0.000 2.363 238 A HA 0.359 4.680 4.320 0.001 0.000 0.270 238 A C 0.259 177.856 177.584 0.022 0.000 1.121 238 A CA -0.388 51.657 52.037 0.014 0.000 0.800 238 A CB -0.275 18.730 19.000 0.009 0.000 1.052 238 A HN 0.647 nan 8.150 nan 0.000 0.493 239 K N 1.220 121.637 120.400 0.028 0.000 6.402 239 K HA -0.107 4.213 4.320 0.001 0.000 0.650 239 K C -1.066 175.563 176.600 0.048 0.000 1.670 239 K CA 0.169 56.478 56.287 0.036 0.000 1.619 239 K CB -1.191 31.324 32.500 0.025 0.000 1.825 239 K HN 0.695 nan 8.250 nan 0.000 0.338 240 L N 5.471 126.738 121.223 0.073 0.000 2.350 240 L HA 0.166 4.507 4.340 0.001 0.000 0.275 240 L C 1.937 178.873 176.870 0.110 0.000 1.099 240 L CA -0.677 54.224 54.840 0.100 0.000 0.808 240 L CB 0.698 42.840 42.059 0.138 0.000 1.149 240 L HN 0.591 nan 8.230 nan 0.000 0.442 241 L N 1.956 123.245 121.223 0.109 0.000 2.275 241 L HA -0.219 4.122 4.340 0.001 0.000 0.215 241 L C 2.127 179.064 176.870 0.112 0.000 1.119 241 L CA 1.012 55.903 54.840 0.086 0.000 0.790 241 L CB -0.466 41.640 42.059 0.079 0.000 0.919 241 L HN 0.653 nan 8.230 nan 0.000 0.443 242 Y N 1.311 121.639 120.300 0.046 0.000 2.207 242 Y HA -0.280 4.271 4.550 0.001 0.000 0.287 242 Y C 2.299 178.222 175.900 0.038 0.000 1.156 242 Y CA 1.819 59.952 58.100 0.056 0.000 1.182 242 Y CB -0.041 38.457 38.460 0.064 0.000 0.979 242 Y HN 0.205 nan 8.280 nan 0.000 0.521 243 E N 0.053 120.289 120.200 0.061 0.000 2.046 243 E HA -0.165 4.185 4.350 0.001 0.000 0.190 243 E C 2.029 178.571 176.600 -0.097 0.000 0.982 243 E CA 1.346 57.733 56.400 -0.022 0.000 0.800 243 E CB -0.105 29.650 29.700 0.091 0.000 0.756 243 E HN 0.623 nan 8.360 nan 0.000 0.449 244 E N 1.212 121.387 120.200 -0.042 0.000 2.118 244 E HA -0.132 4.219 4.350 0.001 0.000 0.195 244 E C 0.930 177.471 176.600 -0.099 0.000 0.992 244 E CA 0.659 57.028 56.400 -0.051 0.000 0.804 244 E CB -0.166 29.521 29.700 -0.021 0.000 0.741 244 E HN 0.171 nan 8.360 nan 0.000 0.458 245 A N 0.000 122.738 122.820 -0.136 0.000 2.254 245 A HA 0.000 4.320 4.320 0.001 0.000 0.244 245 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 245 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486