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_A 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 63.037 63.100 -0.106 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.083 0.000 0.726 3 G N -0.725 107.981 108.800 -0.156 0.000 2.690 3 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 3 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 3 G C -1.524 173.306 174.900 -0.118 0.000 1.403 3 G CA -0.367 44.640 45.100 -0.154 0.000 0.864 3 G HN 0.504 nan 8.290 nan 0.000 0.480 4 S N -0.703 114.952 115.700 -0.075 0.000 2.549 4 S HA 0.836 5.306 4.470 0.000 0.000 0.297 4 S C -0.099 174.498 174.600 -0.004 0.000 1.115 4 S CA -0.663 57.514 58.200 -0.038 0.000 1.059 4 S CB 0.533 63.717 63.200 -0.026 0.000 1.046 4 S HN 1.033 nan 8.310 nan 0.000 0.506 5 I N 0.390 120.979 120.570 0.031 0.000 3.195 5 I HA 0.690 4.860 4.170 0.000 0.000 0.313 5 I C -3.011 173.177 176.117 0.119 0.000 1.237 5 I CA -2.936 58.435 61.300 0.118 0.000 0.963 5 I CB 1.396 39.501 38.000 0.176 0.000 1.278 5 I HN 0.373 nan 8.210 nan 0.000 0.460 6 P HA 0.538 nan 4.420 nan 0.000 0.276 6 P C -1.244 176.159 177.300 0.172 0.000 1.252 6 P CA -0.396 62.776 63.100 0.119 0.000 0.802 6 P CB 0.720 32.473 31.700 0.088 0.000 1.035 7 L N 0.565 121.859 121.223 0.118 0.000 2.341 7 L HA 0.490 4.830 4.340 0.000 0.000 0.267 7 L C 0.313 177.240 176.870 0.094 0.000 1.009 7 L CA -1.184 53.717 54.840 0.102 0.000 0.819 7 L CB 1.386 43.482 42.059 0.061 0.000 1.323 7 L HN 0.262 nan 8.230 nan 0.000 0.425 8 I N 1.491 122.107 120.570 0.078 0.000 2.815 8 I HA 0.030 4.200 4.170 0.000 0.000 0.291 8 I C 1.354 177.494 176.117 0.037 0.000 1.209 8 I CA 1.479 62.813 61.300 0.058 0.000 1.431 8 I CB 0.515 38.539 38.000 0.040 0.000 1.351 8 I HN 0.979 nan 8.210 nan 0.000 0.585 9 G N 4.025 112.838 108.800 0.023 0.000 2.268 9 G HA2 -0.221 3.739 3.960 0.000 0.000 0.240 9 G HA3 -0.221 3.739 3.960 0.000 0.000 0.240 9 G C 0.162 175.070 174.900 0.013 0.000 1.010 9 G CA -0.292 44.814 45.100 0.009 0.000 0.618 9 G HN 0.637 nan 8.290 nan 0.000 0.516 10 E N 0.580 120.798 120.200 0.029 0.000 2.318 10 E HA 0.492 4.842 4.350 0.000 0.000 0.265 10 E C 0.558 177.179 176.600 0.035 0.000 1.069 10 E CA -0.873 55.543 56.400 0.026 0.000 0.893 10 E CB 0.945 30.661 29.700 0.027 0.000 1.076 10 E HN 0.209 nan 8.360 nan 0.000 0.414 11 R N 1.562 122.081 120.500 0.033 0.000 2.590 11 R HA 0.051 4.391 4.340 0.000 0.000 0.274 11 R C -0.333 176.027 176.300 0.099 0.000 1.061 11 R CA -0.136 56.002 56.100 0.063 0.000 1.081 11 R CB 0.293 30.627 30.300 0.055 0.000 0.984 11 R HN 0.424 nan 8.270 nan 0.000 0.448 12 F N 5.575 125.527 119.950 0.002 0.000 2.607 12 F HA 0.097 4.625 4.527 0.000 0.000 0.374 12 F C -1.669 174.141 175.800 0.016 0.000 1.104 12 F CA -1.380 56.623 58.000 0.005 0.000 1.296 12 F CB 0.457 39.493 39.000 0.061 0.000 1.085 12 F HN 0.427 nan 8.300 nan 0.000 0.584 13 P HA -0.051 nan 4.420 nan 0.000 0.260 13 P C -0.680 176.565 177.300 -0.091 0.000 1.185 13 P CA 0.325 63.240 63.100 -0.308 0.000 0.763 13 P CB 0.433 31.870 31.700 -0.440 0.000 0.776 17 V N -0.504 119.395 119.914 -0.026 0.000 2.876 17 V HA 0.717 4.837 4.120 0.000 0.000 0.312 17 V C -0.241 175.827 176.094 -0.044 0.000 1.085 17 V CA -0.609 61.677 62.300 -0.023 0.000 0.945 17 V CB 1.898 33.715 31.823 -0.009 0.000 1.017 17 V HN 0.565 nan 8.190 nan 0.000 0.428 18 T N 3.642 118.177 114.554 -0.032 0.000 2.771 18 T HA 0.650 5.000 4.350 0.000 0.000 0.291 18 T C 0.331 175.014 174.700 -0.028 0.000 0.954 18 T CA 0.262 62.339 62.100 -0.039 0.000 1.045 18 T CB 0.903 69.747 68.868 -0.041 0.000 0.917 18 T HN 1.255 nan 8.240 nan 0.000 0.484 19 T N -1.077 113.456 114.554 -0.035 0.000 2.910 19 T HA 0.397 4.747 4.350 0.000 0.000 0.287 19 T C 0.650 175.362 174.700 0.019 0.000 1.050 19 T CA -0.866 61.229 62.100 -0.009 0.000 1.011 19 T CB 1.398 70.224 68.868 -0.070 0.000 1.195 19 T HN 0.422 nan 8.240 nan 0.000 0.540 20 D N -1.287 119.154 120.400 0.068 0.000 2.378 20 D HA -0.066 4.574 4.640 0.000 0.000 0.227 20 D C 0.932 177.367 176.300 0.225 0.000 1.012 20 D CA 0.705 54.771 54.000 0.109 0.000 0.905 20 D CB -0.633 40.260 40.800 0.154 0.000 0.895 20 D HN 0.843 nan 8.370 nan 0.000 0.532 21 H N -0.795 118.257 119.070 -0.030 0.000 2.652 21 H HA 0.451 5.007 4.556 0.000 0.000 0.274 21 H C 0.758 176.055 175.328 -0.052 0.000 1.021 21 H CA -0.197 55.831 56.048 -0.033 0.000 1.187 21 H CB 0.950 30.698 29.762 -0.024 0.000 1.505 21 H HN 0.283 nan 8.280 nan 0.000 0.530 22 G N 0.560 109.390 108.800 0.050 0.000 2.392 22 G HA2 -0.152 3.808 3.960 0.000 0.000 0.677 22 G HA3 -0.152 3.808 3.960 0.000 0.000 0.677 22 G C -1.067 173.800 174.900 -0.054 0.000 1.334 22 G CA -0.906 44.189 45.100 -0.008 0.000 0.961 22 G HN 0.043 nan 8.290 nan 0.000 0.616 23 V N 1.210 121.086 119.914 -0.063 0.000 2.521 23 V HA 0.520 4.640 4.120 0.000 0.000 0.286 23 V C 1.130 177.141 176.094 -0.138 0.000 1.034 23 V CA 0.873 63.125 62.300 -0.080 0.000 1.045 23 V CB 0.321 32.113 31.823 -0.052 0.000 0.974 23 V HN 1.061 nan 8.190 nan 0.000 0.480 24 I N 1.769 122.231 120.570 -0.179 0.000 3.074 24 I HA 0.701 4.871 4.170 0.000 0.000 0.310 24 I C -0.753 175.261 176.117 -0.171 0.000 1.153 24 I CA -1.212 59.919 61.300 -0.282 0.000 0.993 24 I CB 2.325 39.949 38.000 -0.626 0.000 1.237 24 I HN 0.447 nan 8.210 nan 0.000 0.443 25 K N 3.801 124.124 120.400 -0.130 0.000 2.206 25 K HA 0.681 5.002 4.320 0.000 0.000 0.264 25 K C -1.695 174.880 176.600 -0.042 0.000 0.967 25 K CA -0.642 55.617 56.287 -0.046 0.000 0.844 25 K CB 1.553 34.047 32.500 -0.010 0.000 1.099 25 K HN 0.694 nan 8.250 nan 0.000 0.441 26 L N 6.186 127.421 121.223 0.020 0.000 2.346 26 L HA 0.441 4.781 4.340 0.000 0.000 0.276 26 L C -1.635 175.378 176.870 0.239 0.000 1.006 26 L CA -2.012 52.860 54.840 0.053 0.000 0.817 26 L CB 2.187 44.331 42.059 0.141 0.000 1.272 26 L HN 0.636 nan 8.230 nan 0.000 0.421 27 P HA 0.034 nan 4.420 nan 0.000 0.255 27 P C 0.201 177.579 177.300 0.130 0.000 1.248 27 P CA 0.208 63.442 63.100 0.224 0.000 0.807 27 P CB 0.393 32.343 31.700 0.417 0.000 1.150 28 D N -0.146 120.303 120.400 0.082 0.000 2.133 28 D HA -0.232 4.408 4.640 0.000 0.000 0.195 28 D C 1.904 178.191 176.300 -0.022 0.000 0.997 28 D CA 1.395 55.417 54.000 0.038 0.000 0.840 28 D CB -1.161 39.656 40.800 0.028 0.000 0.947 28 D HN 0.303 nan 8.370 nan 0.000 0.452 29 H N -0.844 118.100 119.070 -0.210 0.000 2.319 29 H HA -0.201 4.356 4.556 0.000 0.000 0.297 29 H C 1.582 176.645 175.328 -0.441 0.000 1.097 29 H CA 1.802 57.620 56.048 -0.384 0.000 1.285 29 H CB -0.317 29.065 29.762 -0.633 0.000 1.368 29 H HN 0.328 nan 8.280 nan 0.000 0.495 30 Y N -1.533 118.672 120.300 -0.159 0.000 2.314 30 Y HA -0.042 4.508 4.550 0.000 0.000 0.294 30 Y C 2.757 178.652 175.900 -0.008 0.000 1.119 30 Y CA 0.653 58.687 58.100 -0.111 0.000 1.179 30 Y CB -0.150 38.294 38.460 -0.027 0.000 1.025 30 Y HN 0.030 nan 8.280 nan 0.000 0.541 31 V N -0.536 119.479 119.914 0.169 0.000 2.324 31 V HA -0.329 3.791 4.120 0.000 0.000 0.250 31 V C 2.143 178.266 176.094 0.048 0.000 1.060 31 V CA 2.311 64.678 62.300 0.112 0.000 1.042 31 V CB -0.781 31.097 31.823 0.090 0.000 0.650 31 V HN 0.374 nan 8.190 nan 0.000 0.450 32 S N -0.385 115.309 115.700 -0.010 0.000 2.419 32 S HA -0.215 4.256 4.470 0.000 0.000 0.233 32 S C 1.668 176.245 174.600 -0.038 0.000 1.016 32 S CA 1.212 59.390 58.200 -0.037 0.000 0.974 32 S CB -0.270 62.880 63.200 -0.082 0.000 0.786 32 S HN 0.772 nan 8.310 nan 0.000 0.492 33 Q N 0.103 119.876 119.800 -0.045 0.000 2.280 33 Q HA 0.347 4.687 4.340 0.000 0.000 0.201 33 Q C 1.079 177.112 176.000 0.055 0.000 0.890 33 Q CA 0.255 56.051 55.803 -0.013 0.000 0.947 33 Q CB 0.335 29.052 28.738 -0.036 0.000 1.081 33 Q HN 0.499 nan 8.270 nan 0.000 0.502 34 G N 1.730 110.579 108.800 0.082 0.000 2.147 34 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 34 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 34 G C -0.219 174.800 174.900 0.199 0.000 1.005 34 G CA 0.068 45.240 45.100 0.120 0.000 0.713 34 G HN 0.199 nan 8.290 nan 0.000 0.515 35 K N -1.009 119.532 120.400 0.236 0.000 2.156 35 K HA 0.551 4.871 4.320 0.000 0.000 0.254 35 K C -0.158 176.690 176.600 0.414 0.000 0.950 35 K CA -0.904 55.580 56.287 0.328 0.000 0.849 35 K CB 1.263 33.947 32.500 0.307 0.000 1.100 35 K HN 0.092 nan 8.250 nan 0.000 0.434 36 W N 2.095 123.446 121.300 0.085 0.000 2.166 36 W HA 0.391 5.051 4.660 0.001 0.000 0.364 36 W C 0.131 176.672 176.519 0.036 0.000 1.344 36 W CA -0.380 56.983 57.345 0.031 0.000 1.471 36 W CB 0.105 29.546 29.460 -0.031 0.000 1.220 36 W HN 0.470 nan 8.180 nan 0.000 0.666 37 F N -1.581 118.348 119.950 -0.035 0.000 2.631 37 F HA 0.745 5.273 4.527 0.000 0.000 0.308 37 F C -1.513 174.174 175.800 -0.190 0.000 1.097 37 F CA -1.647 56.165 58.000 -0.314 0.000 0.952 37 F CB 0.637 39.096 39.000 -0.903 0.000 1.307 37 F HN -0.053 nan 8.300 nan 0.000 0.450 38 V N 3.519 123.385 119.914 -0.080 0.000 2.384 38 V HA 0.461 4.581 4.120 0.000 0.000 0.287 38 V C -0.839 175.243 176.094 -0.019 0.000 1.020 38 V CA -0.595 61.643 62.300 -0.104 0.000 0.850 38 V CB 1.384 33.092 31.823 -0.193 0.000 0.987 38 V HN 0.771 nan 8.190 nan 0.000 0.436 39 L N 7.916 129.197 121.223 0.096 0.000 2.272 39 L HA 0.759 5.099 4.340 0.000 0.000 0.289 39 L C -0.675 176.332 176.870 0.227 0.000 1.032 39 L CA 0.043 54.965 54.840 0.137 0.000 0.810 39 L CB 0.767 42.938 42.059 0.188 0.000 1.205 39 L HN 0.562 nan 8.230 nan 0.000 0.422 40 F N 2.389 122.288 119.950 -0.084 0.000 2.593 40 F HA 0.946 5.474 4.527 0.000 0.000 0.320 40 F C -0.259 175.603 175.800 0.103 0.000 1.060 40 F CA -0.544 57.438 58.000 -0.031 0.000 0.940 40 F CB 1.419 40.282 39.000 -0.229 0.000 1.268 40 F HN 0.588 nan 8.300 nan 0.000 0.475 41 S N 0.225 116.038 115.700 0.189 0.000 2.677 41 S HA 0.764 5.235 4.470 0.000 0.000 0.304 41 S C -1.417 173.399 174.600 0.359 0.000 1.108 41 S CA -0.572 57.719 58.200 0.151 0.000 0.944 41 S CB 1.839 65.139 63.200 0.167 0.000 1.127 41 S HN 1.219 nan 8.310 nan 0.000 0.511 42 H N -1.471 117.733 119.070 0.223 0.000 3.012 42 H HA 0.493 5.050 4.556 0.000 0.000 0.367 42 H C -3.015 172.426 175.328 0.187 0.000 1.211 42 H CA -1.808 54.409 56.048 0.282 0.000 1.139 42 H CB 0.865 30.900 29.762 0.455 0.000 1.838 42 H HN 0.409 nan 8.280 nan 0.000 0.550 43 P HA 0.063 nan 4.420 nan 0.000 0.217 43 P C 0.107 177.382 177.300 -0.042 0.000 1.151 43 P CA 1.525 64.644 63.100 0.032 0.000 0.828 43 P CB 0.510 32.252 31.700 0.070 0.000 0.788 44 A N -0.687 122.079 122.820 -0.090 0.000 2.565 44 A HA 0.400 4.720 4.320 0.000 0.000 0.298 44 A C -1.370 176.019 177.584 -0.324 0.000 1.062 44 A CA -0.658 51.283 52.037 -0.160 0.000 0.723 44 A CB 0.512 19.360 19.000 -0.254 0.000 1.282 44 A HN -0.190 nan 8.150 nan 0.000 0.400 45 D N 0.361 120.441 120.400 -0.533 0.000 2.382 45 D HA 0.469 5.110 4.640 0.000 0.000 0.240 45 D C 0.398 176.033 176.300 -1.108 0.000 1.146 45 D CA 0.765 53.838 54.000 -1.546 0.000 0.897 45 D CB -0.158 40.108 40.800 -0.890 0.000 1.197 45 D HN 0.570 nan 8.370 nan 0.000 0.432 46 F N -1.194 117.746 119.950 -1.682 0.000 3.071 46 F HA -0.269 4.258 4.527 0.000 0.000 0.295 46 F C 0.370 175.891 175.800 -0.466 0.000 0.919 46 F CA 0.407 57.932 58.000 -0.791 0.000 1.050 46 F CB -1.472 37.197 39.000 -0.552 0.000 1.040 46 F HN 0.125 nan 8.300 nan 0.000 0.692 47 T N 0.159 114.563 114.554 -0.250 0.000 2.893 47 T HA 0.313 4.663 4.350 0.000 0.000 0.293 47 T C -1.307 173.414 174.700 0.035 0.000 1.027 47 T CA -1.077 60.966 62.100 -0.095 0.000 0.988 47 T CB 2.382 71.172 68.868 -0.130 0.000 1.043 47 T HN -0.156 nan 8.240 nan 0.000 0.461 48 P HA -0.048 nan 4.420 nan 0.000 0.215 48 P C 1.577 178.966 177.300 0.147 0.000 1.157 48 P CA 0.934 64.096 63.100 0.102 0.000 0.859 48 P CB 0.108 31.843 31.700 0.059 0.000 0.786 49 V N 0.709 120.704 119.914 0.135 0.000 2.343 49 V HA -0.255 3.865 4.120 0.000 0.000 0.247 49 V C 3.000 179.239 176.094 0.242 0.000 1.051 49 V CA 2.199 64.594 62.300 0.159 0.000 1.036 49 V CB -1.592 30.316 31.823 0.143 0.000 0.654 49 V HN 0.177 nan 8.190 nan 0.000 0.451 50 C N -0.476 119.004 119.300 0.300 0.000 2.429 50 C HA -0.169 4.292 4.460 0.000 0.000 0.277 50 C C 2.959 178.284 174.990 0.557 0.000 1.262 50 C CA 1.603 60.900 59.018 0.465 0.000 1.733 50 C CB -1.438 26.570 27.740 0.448 0.000 2.010 50 C HN 0.603 nan 8.230 nan 0.000 0.483 51 T N 1.282 116.144 114.554 0.513 0.000 2.746 51 T HA -0.173 4.178 4.350 0.000 0.000 0.267 51 T C 1.960 176.817 174.700 0.262 0.000 1.039 51 T CA 2.281 64.612 62.100 0.386 0.000 1.142 51 T CB -0.632 68.453 68.868 0.361 0.000 0.866 51 T HN 0.842 nan 8.240 nan 0.000 0.444 52 T N 0.908 115.600 114.554 0.231 0.000 2.803 52 T HA -0.102 4.248 4.350 0.000 0.000 0.269 52 T C 1.722 176.508 174.700 0.143 0.000 1.052 52 T CA 1.264 63.460 62.100 0.160 0.000 1.136 52 T CB -0.330 68.607 68.868 0.115 0.000 0.864 52 T HN 0.485 nan 8.240 nan 0.000 0.467 53 E N -0.001 120.329 120.200 0.217 0.000 2.076 53 E HA 0.077 4.427 4.350 0.000 0.000 0.190 53 E C 1.802 178.547 176.600 0.243 0.000 0.979 53 E CA 0.682 57.177 56.400 0.160 0.000 0.807 53 E CB -0.221 29.633 29.700 0.258 0.000 0.761 53 E HN 0.466 nan 8.360 nan 0.000 0.454 54 F N 0.656 120.728 119.950 0.204 0.000 2.171 54 F HA -0.186 4.341 4.527 0.000 0.000 0.300 54 F C 2.259 178.143 175.800 0.139 0.000 1.090 54 F CA 0.756 58.882 58.000 0.210 0.000 1.293 54 F CB -0.418 38.471 39.000 -0.186 0.000 1.013 54 F HN -0.126 nan 8.300 nan 0.000 0.486 55 V N -1.402 118.629 119.914 0.195 0.000 2.427 55 V HA -0.275 3.845 4.120 0.000 0.000 0.248 55 V C 2.521 178.663 176.094 0.080 0.000 1.051 55 V CA 1.996 64.362 62.300 0.111 0.000 1.048 55 V CB -0.709 31.168 31.823 0.091 0.000 0.666 55 V HN 0.402 nan 8.190 nan 0.000 0.456 56 S N -0.755 114.957 115.700 0.020 0.000 2.355 56 S HA -0.171 4.299 4.470 0.000 0.000 0.222 56 S C 1.915 176.449 174.600 -0.109 0.000 1.031 56 S CA 1.626 59.770 58.200 -0.092 0.000 0.993 56 S CB -0.423 62.648 63.200 -0.215 0.000 0.859 56 S HN 0.514 nan 8.310 nan 0.000 0.453 57 F N 1.788 121.686 119.950 -0.087 0.000 2.069 57 F HA -0.087 4.440 4.527 0.000 0.000 0.298 57 F C 2.730 178.587 175.800 0.096 0.000 1.113 57 F CA 1.157 59.074 58.000 -0.139 0.000 1.214 57 F CB -0.634 38.078 39.000 -0.480 0.000 0.978 57 F HN 0.310 nan 8.300 nan 0.000 0.474 58 A N 0.110 123.171 122.820 0.403 0.000 1.908 58 A HA -0.221 4.099 4.320 0.000 0.000 0.218 58 A C 2.138 179.862 177.584 0.232 0.000 1.181 58 A CA 1.740 53.965 52.037 0.314 0.000 0.627 58 A CB -0.692 18.400 19.000 0.153 0.000 0.818 58 A HN 0.350 nan 8.150 nan 0.000 0.445 59 R N -1.146 119.449 120.500 0.157 0.000 2.235 59 R HA 0.034 4.374 4.340 0.000 0.000 0.213 59 R C 1.586 177.966 176.300 0.132 0.000 1.059 59 R CA 0.997 57.168 56.100 0.118 0.000 0.997 59 R CB -0.088 30.250 30.300 0.063 0.000 0.884 59 R HN 0.425 nan 8.270 nan 0.000 0.462 60 R N -0.969 119.632 120.500 0.169 0.000 2.393 60 R HA 0.035 4.375 4.340 0.000 0.000 0.244 60 R C 0.942 177.441 176.300 0.333 0.000 0.920 60 R CA -0.132 56.060 56.100 0.155 0.000 1.076 60 R CB 0.132 30.465 30.300 0.056 0.000 1.119 60 R HN 0.152 nan 8.270 nan 0.000 0.524 61 Y N 2.237 122.689 120.300 0.254 0.000 2.128 61 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 61 Y C 2.247 178.285 175.900 0.229 0.000 1.154 61 Y CA 2.086 60.362 58.100 0.294 0.000 1.149 61 Y CB -0.023 38.588 38.460 0.252 0.000 0.976 61 Y HN 0.131 nan 8.280 nan 0.000 0.505 62 E N -0.583 119.734 120.200 0.195 0.000 2.153 62 E HA -0.218 4.132 4.350 0.000 0.000 0.194 62 E C 1.605 178.190 176.600 -0.025 0.000 0.988 62 E CA 1.448 57.865 56.400 0.029 0.000 0.811 62 E CB -0.189 29.559 29.700 0.080 0.000 0.746 62 E HN 0.435 nan 8.360 nan 0.000 0.466 63 D N -0.131 120.253 120.400 -0.027 0.000 2.144 63 D HA -0.146 4.494 4.640 0.000 0.000 0.199 63 D C 1.575 177.718 176.300 -0.262 0.000 0.984 63 D CA 0.924 54.838 54.000 -0.143 0.000 0.834 63 D CB -0.317 40.350 40.800 -0.221 0.000 0.955 63 D HN 0.266 nan 8.370 nan 0.000 0.465 64 F N 1.159 121.027 119.950 -0.137 0.000 2.102 64 F HA -0.120 4.408 4.527 0.000 0.000 0.298 64 F C 2.707 178.380 175.800 -0.212 0.000 1.105 64 F CA 0.993 58.886 58.000 -0.178 0.000 1.239 64 F CB -0.303 38.602 39.000 -0.159 0.000 0.991 64 F HN -0.073 nan 8.300 nan 0.000 0.474 65 Q N -0.100 119.622 119.800 -0.129 0.000 2.084 65 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 65 Q C 2.367 178.313 176.000 -0.089 0.000 0.978 65 Q CA 1.287 56.983 55.803 -0.178 0.000 0.844 65 Q CB -0.211 28.373 28.738 -0.256 0.000 0.898 65 Q HN 0.391 nan 8.270 nan 0.000 0.426 66 R N 0.247 120.701 120.500 -0.078 0.000 2.103 66 R HA -0.131 4.210 4.340 0.000 0.000 0.242 66 R C 2.105 178.368 176.300 -0.063 0.000 1.142 66 R CA 1.050 57.117 56.100 -0.055 0.000 0.960 66 R CB -0.283 29.991 30.300 -0.044 0.000 0.858 66 R HN 0.282 nan 8.270 nan 0.000 0.439 67 L N -0.369 120.801 121.223 -0.088 0.000 2.610 67 L HA 0.084 4.424 4.340 0.000 0.000 0.232 67 L C 1.111 177.901 176.870 -0.133 0.000 1.149 67 L CA 0.552 55.316 54.840 -0.127 0.000 0.872 67 L CB -0.132 41.821 42.059 -0.177 0.000 0.992 67 L HN 0.478 nan 8.230 nan 0.000 0.447 68 G N 0.444 109.203 108.800 -0.067 0.000 2.149 68 G HA2 -0.226 3.735 3.960 0.000 0.000 0.235 68 G HA3 -0.226 3.735 3.960 0.000 0.000 0.235 68 G C -0.091 174.829 174.900 0.034 0.000 1.018 68 G CA 0.051 45.141 45.100 -0.016 0.000 0.728 68 G HN 0.137 nan 8.290 nan 0.000 0.508 69 V N 0.386 120.315 119.914 0.026 0.000 2.540 69 V HA 0.624 4.744 4.120 0.000 0.000 0.302 69 V C -0.224 175.909 176.094 0.065 0.000 1.035 69 V CA -1.015 61.345 62.300 0.101 0.000 0.873 69 V CB 1.959 33.866 31.823 0.140 0.000 0.992 69 V HN 0.284 nan 8.190 nan 0.000 0.428 70 D N 2.588 123.005 120.400 0.029 0.000 2.385 70 D HA 0.666 5.307 4.640 0.000 0.000 0.254 70 D C -0.866 175.338 176.300 -0.161 0.000 1.053 70 D CA -0.279 53.709 54.000 -0.020 0.000 0.992 70 D CB 2.057 42.890 40.800 0.055 0.000 1.145 70 D HN 0.325 nan 8.370 nan 0.000 0.523 71 L N 1.656 122.801 121.223 -0.130 0.000 2.342 71 L HA 0.621 4.961 4.340 0.000 0.000 0.271 71 L C -0.268 176.437 176.870 -0.274 0.000 1.008 71 L CA -0.833 53.749 54.840 -0.429 0.000 0.818 71 L CB 2.332 43.789 42.059 -1.004 0.000 1.296 71 L HN 0.278 nan 8.230 nan 0.000 0.427 72 I N 0.794 121.201 120.570 -0.272 0.000 2.649 72 I HA 0.583 4.753 4.170 0.000 0.000 0.289 72 I C -0.315 175.596 176.117 -0.344 0.000 1.222 72 I CA -0.164 61.045 61.300 -0.153 0.000 1.046 72 I CB 1.898 39.841 38.000 -0.095 0.000 1.272 72 I HN 0.637 nan 8.210 nan 0.000 0.425 73 G N 5.857 114.454 108.800 -0.337 0.000 2.531 73 G HA2 0.691 4.651 3.960 0.000 0.000 0.313 73 G HA3 0.691 4.651 3.960 0.000 0.000 0.313 73 G C -1.627 173.104 174.900 -0.281 0.000 1.238 73 G CA -0.531 44.129 45.100 -0.735 0.000 0.994 73 G HN 0.585 nan 8.290 nan 0.000 0.493 74 L N 0.145 121.265 121.223 -0.171 0.000 2.565 74 L HA 0.660 5.000 4.340 0.000 0.000 0.261 74 L C -0.231 176.639 176.870 0.000 0.000 0.932 74 L CA -0.296 54.534 54.840 -0.016 0.000 0.878 74 L CB 1.624 43.677 42.059 -0.009 0.000 1.333 74 L HN 1.050 nan 8.230 nan 0.000 0.409 75 S N 2.006 117.723 115.700 0.027 0.000 2.688 75 S HA 0.527 4.997 4.470 0.000 0.000 0.275 75 S C 0.495 175.087 174.600 -0.013 0.000 1.175 75 S CA -0.143 57.978 58.200 -0.132 0.000 0.818 75 S CB 1.027 63.919 63.200 -0.515 0.000 1.157 75 S HN 1.551 nan 8.310 nan 0.000 0.482 76 V N -1.358 118.523 119.914 -0.054 0.000 3.510 76 V HA 0.216 4.336 4.120 0.000 0.000 0.270 76 V C 0.181 176.240 176.094 -0.059 0.000 1.201 76 V CA 0.353 62.621 62.300 -0.055 0.000 1.166 76 V CB -1.511 30.245 31.823 -0.112 0.000 0.825 76 V HN 0.694 nan 8.190 nan 0.000 0.484 77 D N 2.100 122.468 120.400 -0.053 0.000 2.371 77 D HA 0.244 4.885 4.640 0.000 0.000 0.242 77 D C 0.685 176.788 176.300 -0.328 0.000 1.218 77 D CA 0.781 54.695 54.000 -0.143 0.000 0.945 77 D CB 1.409 42.136 40.800 -0.122 0.000 1.137 77 D HN 0.581 nan 8.370 nan 0.000 0.464 78 S N -1.039 114.491 115.700 -0.283 0.000 2.645 78 S HA 0.115 4.586 4.470 0.000 0.000 0.266 78 S C 1.434 175.692 174.600 -0.571 0.000 1.258 78 S CA -0.574 57.450 58.200 -0.293 0.000 0.990 78 S CB 1.196 64.391 63.200 -0.008 0.000 0.967 78 S HN 0.367 nan 8.310 nan 0.000 0.556 79 V N -1.340 118.252 119.914 -0.537 0.000 2.667 79 V HA 0.000 4.120 4.120 0.000 0.000 0.252 79 V C 1.820 177.669 176.094 -0.409 0.000 1.065 79 V CA 1.180 63.209 62.300 -0.451 0.000 1.083 79 V CB -1.646 29.913 31.823 -0.441 0.000 0.692 79 V HN 0.803 nan 8.190 nan 0.000 0.468 80 F N 1.580 121.518 119.950 -0.021 0.000 2.186 80 F HA -0.038 4.489 4.527 0.000 0.000 0.299 80 F C 2.769 178.621 175.800 0.086 0.000 1.090 80 F CA 1.595 59.620 58.000 0.041 0.000 1.307 80 F CB -0.960 38.059 39.000 0.032 0.000 1.019 80 F HN 0.067 nan 8.300 nan 0.000 0.489 81 S N -1.051 114.759 115.700 0.184 0.000 2.383 81 S HA -0.173 4.297 4.470 0.000 0.000 0.227 81 S C 1.787 176.547 174.600 0.267 0.000 1.026 81 S CA 0.997 59.346 58.200 0.249 0.000 0.981 81 S CB -0.453 62.838 63.200 0.150 0.000 0.818 81 S HN 0.367 nan 8.310 nan 0.000 0.472 82 H N 1.281 120.425 119.070 0.124 0.000 2.319 82 H HA 0.030 4.587 4.556 0.000 0.000 0.299 82 H C 2.055 177.457 175.328 0.122 0.000 1.092 82 H CA 1.081 57.206 56.048 0.128 0.000 1.302 82 H CB -0.624 29.176 29.762 0.064 0.000 1.373 82 H HN 0.370 nan 8.280 nan 0.000 0.497 83 I N 0.406 121.123 120.570 0.245 0.000 2.439 83 I HA -0.185 3.986 4.170 0.000 0.000 0.251 83 I C 2.134 178.379 176.117 0.214 0.000 1.139 83 I CA 0.764 62.173 61.300 0.180 0.000 1.438 83 I CB -0.014 38.077 38.000 0.152 0.000 1.085 83 I HN 0.051 nan 8.210 nan 0.000 0.427 84 K N -0.085 120.493 120.400 0.296 0.000 2.097 84 K HA -0.208 4.112 4.320 0.000 0.000 0.205 84 K C 1.750 178.614 176.600 0.441 0.000 1.050 84 K CA 1.204 57.731 56.287 0.400 0.000 0.938 84 K CB -0.610 32.200 32.500 0.517 0.000 0.718 84 K HN 0.399 nan 8.250 nan 0.000 0.442 85 W N 2.648 123.886 121.300 -0.103 0.000 2.381 85 W HA -0.090 4.570 4.660 0.000 0.000 0.301 85 W C 1.771 178.188 176.519 -0.170 0.000 1.205 85 W CA 1.247 58.229 57.345 -0.604 0.000 1.285 85 W CB -0.178 28.692 29.460 -0.983 0.000 1.133 85 W HN -0.029 nan 8.180 nan 0.000 0.521 86 K N 0.044 120.399 120.400 -0.075 0.000 2.057 86 K HA -0.205 4.115 4.320 0.000 0.000 0.207 86 K C 1.924 178.509 176.600 -0.024 0.000 1.049 86 K CA 2.011 58.181 56.287 -0.195 0.000 0.931 86 K CB -0.330 32.098 32.500 -0.120 0.000 0.714 86 K HN 0.230 nan 8.250 nan 0.000 0.440 87 E N -0.388 119.873 120.200 0.102 0.000 2.077 87 E HA -0.226 4.124 4.350 0.000 0.000 0.193 87 E C 1.716 178.438 176.600 0.203 0.000 0.989 87 E CA 1.126 57.605 56.400 0.131 0.000 0.800 87 E CB -0.143 29.664 29.700 0.178 0.000 0.746 87 E HN 0.392 nan 8.360 nan 0.000 0.452 88 W N 1.563 122.965 121.300 0.170 0.000 2.333 88 W HA -0.203 4.458 4.660 0.000 0.000 0.316 88 W C 1.903 178.560 176.519 0.229 0.000 1.215 88 W CA 1.599 59.136 57.345 0.320 0.000 1.278 88 W CB -0.232 29.457 29.460 0.381 0.000 1.154 88 W HN -0.062 nan 8.180 nan 0.000 0.486 89 I N 0.310 121.134 120.570 0.424 0.000 2.151 89 I HA -0.361 3.809 4.170 0.000 0.000 0.243 89 I C 2.450 178.542 176.117 -0.041 0.000 1.080 89 I CA 2.105 63.506 61.300 0.167 0.000 1.339 89 I CB -0.797 37.131 38.000 -0.121 0.000 1.039 89 I HN 0.132 nan 8.210 nan 0.000 0.409 90 E N 0.944 121.111 120.200 -0.055 0.000 2.051 90 E HA -0.283 4.068 4.350 0.000 0.000 0.192 90 E C 2.342 178.860 176.600 -0.136 0.000 0.991 90 E CA 1.276 57.627 56.400 -0.082 0.000 0.799 90 E CB 0.016 29.678 29.700 -0.062 0.000 0.748 90 E HN 0.308 nan 8.360 nan 0.000 0.449 91 R N -0.654 119.739 120.500 -0.180 0.000 2.090 91 R HA -0.104 4.236 4.340 0.000 0.000 0.228 91 R C 1.964 177.921 176.300 -0.571 0.000 1.110 91 R CA 1.652 57.548 56.100 -0.339 0.000 0.973 91 R CB -0.074 30.003 30.300 -0.372 0.000 0.869 91 R HN 0.319 nan 8.270 nan 0.000 0.440 92 H N -1.039 117.696 119.070 -0.557 0.000 2.582 92 H HA 0.127 4.684 4.556 0.000 0.000 0.269 92 H C 1.197 176.317 175.328 -0.346 0.000 0.962 92 H CA 0.608 56.296 56.048 -0.600 0.000 1.230 92 H CB 0.846 29.833 29.762 -1.292 0.000 1.445 92 H HN 0.207 nan 8.280 nan 0.000 0.528 93 I N -0.889 119.584 120.570 -0.161 0.000 4.187 93 I HA 0.169 4.339 4.170 0.000 0.000 0.326 93 I C 1.557 177.648 176.117 -0.044 0.000 1.302 93 I CA 0.834 62.114 61.300 -0.035 0.000 1.196 93 I CB 0.020 38.051 38.000 0.052 0.000 1.095 93 I HN 0.287 nan 8.210 nan 0.000 0.411 94 G N 1.780 110.530 108.800 -0.084 0.000 2.132 94 G HA2 -0.191 3.769 3.960 0.000 0.000 0.234 94 G HA3 -0.191 3.769 3.960 0.000 0.000 0.234 94 G C 0.143 175.017 174.900 -0.043 0.000 0.989 94 G CA 0.162 45.220 45.100 -0.070 0.000 0.676 94 G HN 0.165 nan 8.290 nan 0.000 0.522 95 V N 0.703 120.594 119.914 -0.038 0.000 2.417 95 V HA 0.598 4.718 4.120 0.000 0.000 0.291 95 V C 0.707 176.769 176.094 -0.053 0.000 1.024 95 V CA -0.878 61.406 62.300 -0.026 0.000 0.861 95 V CB 1.686 33.508 31.823 -0.002 0.000 0.985 95 V HN 0.455 nan 8.190 nan 0.000 0.436 96 R N 4.781 125.252 120.500 -0.049 0.000 2.297 96 R HA 0.458 4.798 4.340 0.000 0.000 0.308 96 R C -0.811 175.417 176.300 -0.121 0.000 1.029 96 R CA -0.663 55.391 56.100 -0.077 0.000 0.929 96 R CB 0.705 30.973 30.300 -0.054 0.000 1.046 96 R HN 0.521 nan 8.270 nan 0.000 0.461 97 I N 7.937 128.386 120.570 -0.203 0.000 2.352 97 I HA 0.189 4.359 4.170 0.000 0.000 0.290 97 I C -1.468 174.406 176.117 -0.405 0.000 1.036 97 I CA -2.687 58.392 61.300 -0.368 0.000 1.336 97 I CB 1.268 38.986 38.000 -0.469 0.000 1.407 97 I HN 0.665 nan 8.210 nan 0.000 0.497 98 P HA 0.107 nan 4.420 nan 0.000 0.267 98 P C -0.208 176.980 177.300 -0.187 0.000 1.289 98 P CA 0.281 63.206 63.100 -0.292 0.000 0.866 98 P CB 0.205 31.731 31.700 -0.289 0.000 1.309 99 F N 0.161 119.950 119.950 -0.267 0.000 2.509 99 F HA 0.837 5.364 4.527 0.000 0.000 0.334 99 F C -2.701 172.871 175.800 -0.380 0.000 1.060 99 F CA -3.622 54.233 58.000 -0.242 0.000 0.997 99 F CB -0.386 38.449 39.000 -0.276 0.000 1.271 99 F HN -0.348 nan 8.300 nan 0.000 0.488 100 P HA 0.379 nan 4.420 nan 0.000 0.276 100 P C -0.901 176.291 177.300 -0.180 0.000 1.244 100 P CA -0.077 62.645 63.100 -0.629 0.000 0.801 100 P CB 1.959 33.288 31.700 -0.618 0.000 1.006 101 I N 1.803 122.259 120.570 -0.190 0.000 2.498 101 I HA 0.370 4.540 4.170 0.000 0.000 0.290 101 I C 0.583 176.652 176.117 -0.079 0.000 1.032 101 I CA -1.164 60.035 61.300 -0.168 0.000 1.073 101 I CB 1.883 39.595 38.000 -0.480 0.000 1.251 101 I HN 0.158 nan 8.210 nan 0.000 0.426 102 I N 4.605 125.164 120.570 -0.017 0.000 2.575 102 I HA 0.299 4.469 4.170 0.000 0.000 0.285 102 I C 0.622 176.883 176.117 0.241 0.000 1.085 102 I CA 0.004 61.340 61.300 0.060 0.000 1.403 102 I CB 1.165 39.179 38.000 0.024 0.000 1.409 102 I HN 0.640 nan 8.210 nan 0.000 0.557 103 A N 4.220 127.148 122.820 0.180 0.000 2.258 103 A HA 0.379 4.699 4.320 0.000 0.000 0.316 103 A C -0.393 177.202 177.584 0.020 0.000 1.279 103 A CA -0.311 51.777 52.037 0.085 0.000 0.876 103 A CB 0.340 19.283 19.000 -0.096 0.000 1.170 103 A HN 0.710 nan 8.150 nan 0.000 0.520 104 D N 3.295 123.703 120.400 0.014 0.000 3.010 104 D HA 0.256 4.896 4.640 0.000 0.000 0.347 104 D C -2.508 173.775 176.300 -0.028 0.000 1.340 104 D CA -1.613 52.384 54.000 -0.004 0.000 0.858 104 D CB 0.733 41.539 40.800 0.011 0.000 1.111 104 D HN 0.301 nan 8.370 nan 0.000 0.482 105 P HA 0.114 nan 4.420 nan 0.000 0.271 105 P C 0.033 177.311 177.300 -0.037 0.000 1.226 105 P CA 0.282 63.354 63.100 -0.046 0.000 0.765 105 P CB 1.660 33.336 31.700 -0.040 0.000 0.835 106 Q N 2.595 122.368 119.800 -0.044 0.000 6.125 106 Q HA -0.109 4.232 4.340 0.000 0.000 0.294 106 Q C 1.142 177.122 176.000 -0.034 0.000 0.877 106 Q CA 1.321 57.103 55.803 -0.035 0.000 0.815 106 Q CB -2.351 26.373 28.738 -0.023 0.000 0.501 106 Q HN 0.853 nan 8.270 nan 0.000 1.037 107 G N -0.159 108.621 108.800 -0.033 0.000 2.148 107 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 107 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 107 G C 0.772 175.666 174.900 -0.009 0.000 0.981 107 G CA 1.544 46.630 45.100 -0.023 0.000 0.670 107 G HN 0.350 nan 8.290 nan 0.000 0.528 108 T N 0.077 114.625 114.554 -0.011 0.000 2.674 108 T HA -0.102 4.248 4.350 0.000 0.000 0.265 108 T C 2.537 177.233 174.700 -0.007 0.000 1.039 108 T CA 1.831 63.925 62.100 -0.010 0.000 1.150 108 T CB -0.176 68.685 68.868 -0.011 0.000 0.864 108 T HN 0.306 nan 8.240 nan 0.000 0.427 109 V N 1.543 121.457 119.914 -0.000 0.000 2.379 109 V HA -0.087 4.033 4.120 0.000 0.000 0.245 109 V C 2.872 178.976 176.094 0.016 0.000 1.044 109 V CA 1.473 63.775 62.300 0.003 0.000 1.036 109 V CB -1.163 30.674 31.823 0.022 0.000 0.664 109 V HN 0.521 nan 8.190 nan 0.000 0.453 110 A N 0.039 122.879 122.820 0.033 0.000 1.908 110 A HA -0.240 4.080 4.320 0.000 0.000 0.218 110 A C 2.376 180.002 177.584 0.071 0.000 1.181 110 A CA 1.884 53.962 52.037 0.068 0.000 0.627 110 A CB -0.477 18.556 19.000 0.054 0.000 0.818 110 A HN 0.505 nan 8.150 nan 0.000 0.445 111 R N -0.857 119.663 120.500 0.033 0.000 2.081 111 R HA -0.057 4.283 4.340 0.000 0.000 0.235 111 R C 2.364 178.675 176.300 0.018 0.000 1.131 111 R CA 1.244 57.359 56.100 0.025 0.000 0.960 111 R CB -0.276 30.026 30.300 0.004 0.000 0.856 111 R HN 0.404 nan 8.270 nan 0.000 0.436 112 R N 0.623 121.116 120.500 -0.010 0.000 2.127 112 R HA -0.094 4.246 4.340 0.000 0.000 0.238 112 R C 1.861 178.132 176.300 -0.048 0.000 1.134 112 R CA 1.040 57.111 56.100 -0.049 0.000 0.975 112 R CB -0.245 29.993 30.300 -0.103 0.000 0.865 112 R HN 0.311 nan 8.270 nan 0.000 0.447 113 L N -0.249 120.979 121.223 0.008 0.000 2.607 113 L HA 0.225 4.566 4.340 0.000 0.000 0.228 113 L C 0.809 177.875 176.870 0.327 0.000 1.123 113 L CA 0.164 55.073 54.840 0.116 0.000 0.890 113 L CB 0.100 42.190 42.059 0.051 0.000 1.103 113 L HN 0.290 nan 8.230 nan 0.000 0.468 114 G N 1.070 109.988 108.800 0.197 0.000 2.273 114 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 114 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 114 G C 0.614 175.713 174.900 0.332 0.000 1.047 114 G CA 0.272 45.484 45.100 0.186 0.000 0.869 114 G HN 0.391 nan 8.290 nan 0.000 0.502 115 L N -1.087 120.338 121.223 0.338 0.000 2.592 115 L HA 0.325 4.665 4.340 0.000 0.000 0.227 115 L C 1.175 178.240 176.870 0.325 0.000 1.127 115 L CA 0.099 55.172 54.840 0.389 0.000 0.884 115 L CB 0.140 42.389 42.059 0.316 0.000 1.065 115 L HN 0.248 nan 8.230 nan 0.000 0.457 116 L N -0.021 121.362 121.223 0.267 0.000 2.259 116 L HA 0.306 4.646 4.340 0.000 0.000 0.288 116 L C -0.196 176.833 176.870 0.265 0.000 1.051 116 L CA -0.437 54.529 54.840 0.211 0.000 0.824 116 L CB 0.315 42.428 42.059 0.090 0.000 1.206 116 L HN 0.055 nan 8.230 nan 0.000 0.429 117 H N 0.985 120.072 119.070 0.028 0.000 2.760 117 H HA 0.693 5.249 4.556 0.000 0.000 0.301 117 H C 0.334 175.667 175.328 0.009 0.000 1.498 117 H CA -0.257 55.791 56.048 0.000 0.000 1.525 117 H CB 0.876 30.637 29.762 -0.002 0.000 1.771 117 H HN 0.632 nan 8.280 nan 0.000 0.827 118 A N -0.408 122.490 122.820 0.130 0.000 2.311 118 A HA 0.232 4.552 4.320 0.000 0.000 0.272 118 A C 0.798 178.435 177.584 0.088 0.000 1.438 118 A CA 0.668 52.747 52.037 0.070 0.000 0.819 118 A CB -0.208 18.815 19.000 0.039 0.000 1.336 118 A HN 0.893 nan 8.150 nan 0.000 0.528 119 E N -2.574 117.664 120.200 0.064 0.000 4.308 119 E HA -0.202 4.148 4.350 0.000 0.000 0.178 119 E C 0.244 176.887 176.600 0.072 0.000 1.202 119 E CA 1.625 58.065 56.400 0.067 0.000 2.440 119 E CB -1.488 28.260 29.700 0.080 0.000 1.767 119 E HN 0.866 nan 8.360 nan 0.000 0.455 120 S N -1.299 114.454 115.700 0.088 0.000 2.572 120 S HA 0.639 5.110 4.470 0.000 0.000 0.274 120 S C -0.244 174.400 174.600 0.074 0.000 1.150 120 S CA 0.297 58.552 58.200 0.092 0.000 0.944 120 S CB 1.921 65.203 63.200 0.136 0.000 1.071 120 S HN 0.460 nan 8.310 nan 0.000 0.479 121 A N 3.090 125.939 122.820 0.048 0.000 2.251 121 A HA 0.245 4.565 4.320 0.000 0.000 0.209 121 A C 1.673 179.246 177.584 -0.017 0.000 1.187 121 A CA 1.157 53.206 52.037 0.020 0.000 0.823 121 A CB -0.378 18.628 19.000 0.009 0.000 0.846 121 A HN 0.812 nan 8.150 nan 0.000 0.486 122 T N -1.834 112.702 114.554 -0.030 0.000 2.987 122 T HA 0.198 4.549 4.350 0.000 0.000 0.248 122 T C 0.366 174.799 174.700 -0.446 0.000 0.997 122 T CA 0.096 62.078 62.100 -0.196 0.000 1.013 122 T CB -0.043 68.726 68.868 -0.165 0.000 1.077 122 T HN 0.482 nan 8.240 nan 0.000 0.483 123 H N 1.965 121.039 119.070 0.006 0.000 2.569 123 H HA 0.415 4.971 4.556 0.000 0.000 0.357 123 H C 0.033 175.374 175.328 0.022 0.000 1.153 123 H CA -0.282 55.762 56.048 -0.006 0.000 1.193 123 H CB 1.759 31.512 29.762 -0.016 0.000 1.602 123 H HN 0.365 nan 8.280 nan 0.000 0.523 124 T N -0.851 113.763 114.554 0.099 0.000 2.860 124 T HA 0.225 4.575 4.350 0.000 0.000 0.299 124 T C 0.944 175.718 174.700 0.123 0.000 1.045 124 T CA -0.613 61.554 62.100 0.111 0.000 1.071 124 T CB 1.095 70.025 68.868 0.103 0.000 0.985 124 T HN 0.206 nan 8.240 nan 0.000 0.537 125 V N 1.392 121.369 119.914 0.105 0.000 3.751 125 V HA 0.272 4.392 4.120 0.000 0.000 0.279 125 V C 0.957 177.141 176.094 0.150 0.000 1.010 125 V CA -0.669 61.670 62.300 0.065 0.000 1.015 125 V CB 0.626 32.346 31.823 -0.171 0.000 1.240 125 V HN 0.910 nan 8.190 nan 0.000 0.438 126 R N 1.314 121.923 120.500 0.183 0.000 2.825 126 R HA 0.397 4.738 4.340 0.000 0.000 0.261 126 R C 0.095 176.516 176.300 0.201 0.000 1.341 126 R CA -0.024 56.222 56.100 0.244 0.000 1.353 126 R CB 0.455 30.916 30.300 0.268 0.000 1.191 126 R HN 0.798 nan 8.270 nan 0.000 0.590 127 G N 0.684 109.587 108.800 0.171 0.000 2.451 127 G HA2 0.478 4.438 3.960 0.000 0.000 0.303 127 G HA3 0.478 4.438 3.960 0.000 0.000 0.303 127 G C -0.760 174.142 174.900 0.003 0.000 1.166 127 G CA -0.310 44.768 45.100 -0.037 0.000 0.884 127 G HN 0.236 nan 8.290 nan 0.000 0.514 128 V N 0.942 120.713 119.914 -0.238 0.000 2.612 128 V HA 0.432 4.552 4.120 0.000 0.000 0.301 128 V C -1.315 174.613 176.094 -0.278 0.000 1.059 128 V CA -0.589 61.673 62.300 -0.063 0.000 0.886 128 V CB 1.486 33.282 31.823 -0.045 0.000 1.007 128 V HN 0.607 nan 8.190 nan 0.000 0.426 129 F N 4.737 124.680 119.950 -0.012 0.000 2.467 129 F HA 0.631 5.158 4.527 0.001 0.000 0.336 129 F C 0.188 175.931 175.800 -0.095 0.000 1.123 129 F CA -0.540 57.450 58.000 -0.018 0.000 0.964 129 F CB 1.680 40.733 39.000 0.090 0.000 1.136 129 F HN 0.233 nan 8.300 nan 0.000 0.447 130 I N 4.385 124.992 120.570 0.061 0.000 2.359 130 I HA 0.515 4.685 4.170 0.000 0.000 0.294 130 I C -0.899 175.132 176.117 -0.143 0.000 0.987 130 I CA -0.856 60.439 61.300 -0.008 0.000 1.225 130 I CB 1.553 39.608 38.000 0.091 0.000 1.366 130 I HN 0.193 nan 8.210 nan 0.000 0.466 131 V N 4.915 124.580 119.914 -0.415 0.000 2.638 131 V HA 0.258 4.378 4.120 0.000 0.000 0.306 131 V C -0.488 175.177 176.094 -0.716 0.000 1.052 131 V CA -0.776 61.124 62.300 -0.666 0.000 0.885 131 V CB 2.096 33.069 31.823 -1.415 0.000 0.999 131 V HN 0.820 nan 8.190 nan 0.000 0.424 132 D N 3.942 123.817 120.400 -0.875 0.000 2.511 132 D HA 0.459 5.099 4.640 0.000 0.000 0.276 132 D C 1.019 176.784 176.300 -0.892 0.000 1.220 132 D CA -0.052 52.974 54.000 -1.623 0.000 1.077 132 D CB 1.342 41.062 40.800 -1.799 0.000 1.126 132 D HN 0.522 nan 8.370 nan 0.000 0.583 133 A N -0.881 121.425 122.820 -0.857 0.000 2.235 133 A HA 0.009 4.329 4.320 0.000 0.000 0.208 133 A C 1.711 179.224 177.584 -0.117 0.000 1.172 133 A CA 0.306 52.223 52.037 -0.200 0.000 0.786 133 A CB -0.541 18.493 19.000 0.057 0.000 0.804 133 A HN 0.476 nan 8.150 nan 0.000 0.479 134 R N -1.142 119.241 120.500 -0.195 0.000 2.359 134 R HA 0.250 4.591 4.340 0.000 0.000 0.231 134 R C 1.099 177.366 176.300 -0.055 0.000 0.913 134 R CA 0.468 56.516 56.100 -0.087 0.000 1.075 134 R CB 0.109 30.358 30.300 -0.086 0.000 1.087 134 R HN 0.557 nan 8.270 nan 0.000 0.515 135 G N 0.894 109.652 108.800 -0.070 0.000 2.143 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 135 G C 0.062 174.954 174.900 -0.013 0.000 0.991 135 G CA 0.043 45.158 45.100 0.025 0.000 0.689 135 G HN 0.149 nan 8.290 nan 0.000 0.522 136 V N 1.513 121.348 119.914 -0.133 0.000 2.481 136 V HA 0.481 4.601 4.120 0.000 0.000 0.286 136 V C 1.176 177.195 176.094 -0.124 0.000 1.042 136 V CA -0.819 61.426 62.300 -0.093 0.000 0.928 136 V CB 1.663 33.419 31.823 -0.113 0.000 0.986 136 V HN 0.311 nan 8.190 nan 0.000 0.462 137 I N 6.002 126.570 120.570 -0.003 0.000 2.533 137 I HA 0.191 4.362 4.170 0.000 0.000 0.284 137 I C 1.174 177.290 176.117 -0.001 0.000 1.109 137 I CA 0.032 61.364 61.300 0.053 0.000 1.412 137 I CB 0.508 38.625 38.000 0.195 0.000 1.396 137 I HN 0.627 nan 8.210 nan 0.000 0.543 138 R N 3.401 123.888 120.500 -0.021 0.000 2.344 138 R HA 0.350 4.690 4.340 0.000 0.000 0.209 138 R C 0.009 176.325 176.300 0.026 0.000 0.886 138 R CA 0.226 56.320 56.100 -0.010 0.000 1.040 138 R CB 0.757 31.049 30.300 -0.014 0.000 1.114 138 R HN 0.618 nan 8.270 nan 0.000 0.547 142 Y N 1.826 122.184 120.300 0.098 0.000 2.447 142 Y HA 0.552 5.102 4.550 0.000 0.000 0.325 142 Y C -0.527 175.428 175.900 0.090 0.000 0.976 142 Y CA -0.502 57.638 58.100 0.067 0.000 1.280 142 Y CB 1.234 39.692 38.460 -0.004 0.000 1.104 142 Y HN 0.293 nan 8.280 nan 0.000 0.486 143 Y N 4.989 125.332 120.300 0.072 0.000 2.403 143 Y HA 0.473 5.023 4.550 0.000 0.000 0.323 143 Y C -2.005 173.928 175.900 0.056 0.000 1.226 143 Y CA -2.485 55.653 58.100 0.063 0.000 1.235 143 Y CB 1.221 39.717 38.460 0.061 0.000 1.248 143 Y HN 0.350 nan 8.280 nan 0.000 0.489 147 L N 1.883 123.188 121.223 0.137 0.000 2.376 147 L HA 0.736 5.077 4.340 0.000 0.000 0.275 147 L C 0.054 177.055 176.870 0.219 0.000 0.987 147 L CA -0.476 54.465 54.840 0.168 0.000 0.828 147 L CB 1.676 43.847 42.059 0.188 0.000 1.249 147 L HN 0.205 nan 8.230 nan 0.000 0.409 148 G N 3.891 112.782 108.800 0.151 0.000 2.503 148 G HA2 0.364 4.325 3.960 0.000 0.000 0.257 148 G HA3 0.364 4.325 3.960 0.000 0.000 0.257 148 G C -0.128 174.778 174.900 0.010 0.000 1.214 148 G CA -0.469 44.685 45.100 0.090 0.000 0.839 148 G HN 0.673 nan 8.290 nan 0.000 0.559 149 R N -0.680 119.694 120.500 -0.210 0.000 2.726 149 R HA 0.281 4.622 4.340 0.000 0.000 0.272 149 R C -0.479 175.630 176.300 -0.318 0.000 1.097 149 R CA -0.651 55.116 56.100 -0.555 0.000 1.198 149 R CB 0.604 30.527 30.300 -0.628 0.000 1.114 149 R HN 0.320 nan 8.270 nan 0.000 0.550 150 L N 2.251 123.295 121.223 -0.298 0.000 2.283 150 L HA 0.161 4.501 4.340 0.000 0.000 0.281 150 L C 0.371 177.075 176.870 -0.276 0.000 1.033 150 L CA 0.152 54.879 54.840 -0.188 0.000 0.848 150 L CB 1.543 43.562 42.059 -0.066 0.000 1.226 150 L HN 0.500 nan 8.230 nan 0.000 0.429 151 V N 3.445 123.130 119.914 -0.382 0.000 2.667 151 V HA -0.126 3.994 4.120 0.000 0.000 0.252 151 V C 1.592 177.491 176.094 -0.326 0.000 1.065 151 V CA 1.443 63.434 62.300 -0.515 0.000 1.083 151 V CB -0.567 30.749 31.823 -0.846 0.000 0.692 151 V HN 0.743 nan 8.190 nan 0.000 0.468 152 D N 0.192 120.437 120.400 -0.259 0.000 2.178 152 D HA -0.197 4.443 4.640 0.000 0.000 0.201 152 D C 2.149 178.337 176.300 -0.187 0.000 0.980 152 D CA 1.393 55.252 54.000 -0.237 0.000 0.842 152 D CB 0.055 40.792 40.800 -0.105 0.000 0.948 152 D HN 0.519 nan 8.370 nan 0.000 0.472 153 E N 1.061 121.189 120.200 -0.119 0.000 2.150 153 E HA -0.102 4.248 4.350 0.000 0.000 0.193 153 E C 2.083 178.641 176.600 -0.071 0.000 0.985 153 E CA 0.575 56.942 56.400 -0.056 0.000 0.814 153 E CB -0.303 29.387 29.700 -0.016 0.000 0.752 153 E HN 0.310 nan 8.360 nan 0.000 0.466 154 I N -0.023 120.486 120.570 -0.101 0.000 2.252 154 I HA -0.234 3.936 4.170 0.000 0.000 0.245 154 I C 2.250 178.321 176.117 -0.076 0.000 1.102 154 I CA 0.749 62.037 61.300 -0.020 0.000 1.385 154 I CB -0.254 37.794 38.000 0.080 0.000 1.064 154 I HN 0.150 nan 8.210 nan 0.000 0.414 155 L N 0.348 121.368 121.223 -0.339 0.000 2.012 155 L HA -0.237 4.103 4.340 0.000 0.000 0.210 155 L C 2.814 179.400 176.870 -0.475 0.000 1.073 155 L CA 1.429 55.798 54.840 -0.785 0.000 0.748 155 L CB -0.561 40.473 42.059 -1.708 0.000 0.891 155 L HN 0.201 nan 8.230 nan 0.000 0.431 156 R N 0.461 120.823 120.500 -0.229 0.000 2.091 156 R HA -0.191 4.149 4.340 0.000 0.000 0.238 156 R C 2.305 178.660 176.300 0.091 0.000 1.136 156 R CA 1.652 57.835 56.100 0.138 0.000 0.959 156 R CB -0.288 30.116 30.300 0.173 0.000 0.856 156 R HN 0.310 nan 8.270 nan 0.000 0.437 157 I N -0.271 120.316 120.570 0.028 0.000 2.179 157 I HA -0.273 3.897 4.170 0.000 0.000 0.242 157 I C 2.444 178.575 176.117 0.022 0.000 1.088 157 I CA 1.137 62.462 61.300 0.042 0.000 1.357 157 I CB -0.305 37.723 38.000 0.046 0.000 1.051 157 I HN 0.114 nan 8.210 nan 0.000 0.409 158 V N 0.714 120.619 119.914 -0.015 0.000 2.427 158 V HA -0.257 3.864 4.120 0.000 0.000 0.248 158 V C 2.559 178.528 176.094 -0.208 0.000 1.051 158 V CA 1.834 64.082 62.300 -0.087 0.000 1.048 158 V CB -0.426 31.381 31.823 -0.026 0.000 0.666 158 V HN 0.343 nan 8.190 nan 0.000 0.456 159 K N -0.112 120.227 120.400 -0.102 0.000 2.032 159 K HA -0.159 4.161 4.320 0.000 0.000 0.209 159 K C 2.183 178.750 176.600 -0.056 0.000 1.048 159 K CA 1.708 57.972 56.287 -0.038 0.000 0.927 159 K CB -0.492 32.130 32.500 0.203 0.000 0.712 159 K HN 0.553 nan 8.250 nan 0.000 0.441 160 A N 1.163 123.982 122.820 -0.001 0.000 1.902 160 A HA -0.165 4.156 4.320 0.000 0.000 0.217 160 A C 2.063 179.566 177.584 -0.136 0.000 1.181 160 A CA 1.146 53.118 52.037 -0.108 0.000 0.623 160 A CB -0.460 18.530 19.000 -0.017 0.000 0.818 160 A HN 0.228 nan 8.150 nan 0.000 0.443 161 L N -0.135 121.056 121.223 -0.053 0.000 2.027 161 L HA -0.112 4.228 4.340 0.000 0.000 0.206 161 L C 2.363 179.249 176.870 0.027 0.000 1.074 161 L CA 1.987 56.855 54.840 0.047 0.000 0.745 161 L CB -0.774 41.410 42.059 0.208 0.000 0.898 161 L HN 0.369 nan 8.230 nan 0.000 0.433 162 K N -1.012 119.257 120.400 -0.218 0.000 2.057 162 K HA -0.132 4.188 4.320 0.000 0.000 0.206 162 K C 2.134 178.672 176.600 -0.104 0.000 1.050 162 K CA 0.930 57.076 56.287 -0.234 0.000 0.935 162 K CB -0.215 31.973 32.500 -0.520 0.000 0.715 162 K HN 0.241 nan 8.250 nan 0.000 0.439 163 L N 0.342 121.484 121.223 -0.136 0.000 2.017 163 L HA -0.140 4.200 4.340 0.000 0.000 0.208 163 L C 2.471 179.269 176.870 -0.121 0.000 1.073 163 L CA 1.441 56.207 54.840 -0.124 0.000 0.745 163 L CB -0.834 41.108 42.059 -0.196 0.000 0.894 163 L HN 0.366 nan 8.230 nan 0.000 0.432 164 G N -0.392 108.318 108.800 -0.151 0.000 2.476 164 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 164 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 164 G C 1.072 175.952 174.900 -0.033 0.000 1.164 164 G CA 1.097 46.127 45.100 -0.115 0.000 0.768 164 G HN 0.342 nan 8.290 nan 0.000 0.560 165 D N 0.689 121.103 120.400 0.024 0.000 2.117 165 D HA -0.083 4.557 4.640 0.000 0.000 0.197 165 D C 2.974 179.301 176.300 0.045 0.000 0.987 165 D CA 1.560 55.599 54.000 0.066 0.000 0.829 165 D CB -0.344 40.552 40.800 0.160 0.000 0.961 165 D HN 0.436 nan 8.370 nan 0.000 0.460 166 S N -0.270 115.446 115.700 0.027 0.000 2.461 166 S HA -0.011 4.459 4.470 0.000 0.000 0.228 166 S C 1.581 176.190 174.600 0.016 0.000 1.005 166 S CA 0.244 58.461 58.200 0.027 0.000 0.942 166 S CB 0.142 63.353 63.200 0.018 0.000 0.776 166 S HN 0.060 nan 8.310 nan 0.000 0.514 167 L N 0.893 122.115 121.223 -0.002 0.000 2.585 167 L HA 0.380 4.721 4.340 0.000 0.000 0.226 167 L C 0.334 177.207 176.870 0.004 0.000 1.113 167 L CA 0.345 55.186 54.840 0.002 0.000 0.876 167 L CB -1.042 41.007 42.059 -0.018 0.000 1.072 167 L HN 0.228 nan 8.230 nan 0.000 0.468 168 K N 0.573 120.974 120.400 0.000 0.000 3.244 168 K HA -0.190 4.130 4.320 0.000 0.000 0.270 168 K C -0.293 176.295 176.600 -0.021 0.000 1.016 168 K CA 0.318 56.605 56.287 0.000 0.000 0.754 168 K CB -0.956 31.555 32.500 0.019 0.000 1.326 168 K HN 0.106 nan 8.250 nan 0.000 0.465 169 R N -0.444 120.027 120.500 -0.048 0.000 2.771 169 R HA 0.672 5.013 4.340 0.000 0.000 0.274 169 R C -0.418 175.819 176.300 -0.105 0.000 0.987 169 R CA -0.522 55.531 56.100 -0.077 0.000 0.908 169 R CB 1.801 32.045 30.300 -0.092 0.000 1.213 169 R HN 0.250 nan 8.270 nan 0.000 0.468 170 A N 1.168 123.920 122.820 -0.114 0.000 2.279 170 A HA 0.643 4.963 4.320 0.000 0.000 0.303 170 A C -0.478 176.990 177.584 -0.194 0.000 1.108 170 A CA -0.538 51.423 52.037 -0.127 0.000 0.830 170 A CB 0.971 19.905 19.000 -0.110 0.000 1.106 170 A HN 0.310 nan 8.150 nan 0.000 0.493 171 V N 3.501 123.289 119.914 -0.210 0.000 2.384 171 V HA 0.401 4.521 4.120 0.000 0.000 0.287 171 V C -1.885 174.135 176.094 -0.124 0.000 1.020 171 V CA -1.202 60.925 62.300 -0.289 0.000 0.850 171 V CB 1.187 32.815 31.823 -0.325 0.000 0.987 171 V HN 0.933 nan 8.190 nan 0.000 0.436 172 P HA 0.269 nan 4.420 nan 0.000 0.272 172 P C -0.173 177.172 177.300 0.075 0.000 1.240 172 P CA -0.208 62.892 63.100 0.000 0.000 0.791 172 P CB 0.823 32.542 31.700 0.030 0.000 0.978 173 A N 1.643 124.490 122.820 0.045 0.000 2.587 173 A HA -0.026 4.295 4.320 0.000 0.000 0.233 173 A C 0.830 178.469 177.584 0.092 0.000 1.049 173 A CA 0.661 52.732 52.037 0.057 0.000 0.754 173 A CB -0.908 18.114 19.000 0.036 0.000 0.977 173 A HN 0.751 nan 8.150 nan 0.000 0.509 174 D N -1.014 119.441 120.400 0.091 0.000 2.955 174 D HA -0.197 4.443 4.640 0.000 0.000 0.226 174 D C -0.217 176.142 176.300 0.098 0.000 1.178 174 D CA 1.652 55.697 54.000 0.075 0.000 0.808 174 D CB -1.756 39.061 40.800 0.028 0.000 1.099 174 D HN 0.757 nan 8.370 nan 0.000 0.421 175 W N 2.443 123.729 121.300 -0.024 0.000 2.158 175 W HA 0.219 4.879 4.660 0.000 0.000 0.339 175 W C -1.560 174.945 176.519 -0.023 0.000 1.294 175 W CA -1.217 56.111 57.345 -0.029 0.000 1.231 175 W CB 0.526 29.970 29.460 -0.027 0.000 1.143 175 W HN -0.146 nan 8.180 nan 0.000 0.571 176 P HA 0.051 nan 4.420 nan 0.000 0.249 176 P C -0.534 176.395 177.300 -0.618 0.000 1.544 176 P CA 0.496 62.731 63.100 -1.442 0.000 0.932 176 P CB 0.177 30.833 31.700 -1.740 0.000 1.524 177 N N 0.462 118.973 118.700 -0.314 0.000 2.416 177 N HA 0.043 4.783 4.740 0.000 0.000 0.267 177 N C 0.143 175.600 175.510 -0.089 0.000 1.294 177 N CA -0.220 52.724 53.050 -0.176 0.000 0.891 177 N CB -0.239 38.166 38.487 -0.138 0.000 1.238 177 N HN 0.236 nan 8.380 nan 0.000 0.508 178 N N 1.268 119.932 118.700 -0.060 0.000 2.412 178 N HA -0.057 4.683 4.740 0.000 0.000 0.258 178 N C 0.513 176.000 175.510 -0.038 0.000 1.236 178 N CA 0.526 53.569 53.050 -0.012 0.000 0.882 178 N CB 0.989 39.496 38.487 0.033 0.000 1.066 178 N HN 0.188 nan 8.380 nan 0.000 0.465 179 E N 2.868 123.051 120.200 -0.028 0.000 2.347 179 E HA -0.063 4.287 4.350 0.000 0.000 0.196 179 E C 1.185 177.753 176.600 -0.053 0.000 1.008 179 E CA 0.813 57.191 56.400 -0.035 0.000 0.852 179 E CB 0.295 29.983 29.700 -0.021 0.000 0.783 179 E HN 0.668 nan 8.360 nan 0.000 0.505 180 I N 0.040 120.567 120.570 -0.070 0.000 2.729 180 I HA -0.006 4.164 4.170 0.000 0.000 0.256 180 I C 1.883 177.861 176.117 -0.233 0.000 1.115 180 I CA 0.622 61.842 61.300 -0.133 0.000 1.446 180 I CB 0.294 38.226 38.000 -0.114 0.000 1.176 180 I HN 0.088 nan 8.210 nan 0.000 0.446 181 I N -2.392 118.006 120.570 -0.286 0.000 4.050 181 I HA 0.570 4.740 4.170 0.000 0.000 0.327 181 I C 1.063 177.085 176.117 -0.159 0.000 1.473 181 I CA -0.056 60.973 61.300 -0.452 0.000 1.124 181 I CB 0.237 37.574 38.000 -1.105 0.000 1.129 181 I HN 0.233 nan 8.210 nan 0.000 0.428 182 G N 3.769 112.520 108.800 -0.082 0.000 2.565 182 G HA2 -0.361 3.599 3.960 0.000 0.000 0.295 182 G HA3 -0.361 3.599 3.960 0.000 0.000 0.295 182 G C 0.537 175.407 174.900 -0.050 0.000 1.165 182 G CA 0.699 45.767 45.100 -0.053 0.000 0.977 182 G HN 0.751 nan 8.290 nan 0.000 0.546 183 E N 1.603 121.790 120.200 -0.021 0.000 2.451 183 E HA 0.432 4.782 4.350 0.000 0.000 0.194 183 E C 1.137 178.007 176.600 0.451 0.000 1.027 183 E CA 0.207 56.599 56.400 -0.014 0.000 0.914 183 E CB 0.111 29.709 29.700 -0.170 0.000 1.054 183 E HN 0.906 nan 8.360 nan 0.000 0.461 184 G N 1.394 110.380 108.800 0.309 0.000 2.554 184 G HA2 0.340 4.300 3.960 0.000 0.000 0.238 184 G HA3 0.340 4.300 3.960 0.000 0.000 0.238 184 G C -0.338 174.742 174.900 0.300 0.000 1.259 184 G CA -0.336 44.986 45.100 0.370 0.000 0.843 184 G HN 0.143 nan 8.290 nan 0.000 0.582 185 L N 0.138 121.514 121.223 0.255 0.000 2.319 185 L HA 0.544 4.884 4.340 0.000 0.000 0.267 185 L C -0.212 176.715 176.870 0.094 0.000 1.011 185 L CA -0.942 53.920 54.840 0.037 0.000 0.818 185 L CB 2.168 44.191 42.059 -0.059 0.000 1.316 185 L HN 0.325 nan 8.230 nan 0.000 0.432 186 I N 0.972 121.527 120.570 -0.025 0.000 2.412 186 I HA 0.258 4.428 4.170 0.000 0.000 0.296 186 I C -0.293 175.779 176.117 -0.075 0.000 0.987 186 I CA -0.750 60.538 61.300 -0.021 0.000 1.180 186 I CB 2.071 39.986 38.000 -0.141 0.000 1.340 186 I HN 0.149 nan 8.210 nan 0.000 0.455 187 V N 8.069 127.911 119.914 -0.120 0.000 2.508 187 V HA 0.136 4.256 4.120 0.000 0.000 0.281 187 V C -2.052 173.971 176.094 -0.118 0.000 1.041 187 V CA -1.437 60.734 62.300 -0.214 0.000 1.016 187 V CB 0.287 31.783 31.823 -0.545 0.000 0.984 187 V HN 0.600 nan 8.190 nan 0.000 0.478 188 P HA 0.083 nan 4.420 nan 0.000 0.262 188 P C -2.287 175.021 177.300 0.013 0.000 1.182 188 P CA -0.614 62.469 63.100 -0.030 0.000 0.761 188 P CB -0.190 31.502 31.700 -0.013 0.000 0.795 189 P HA 0.141 nan 4.420 nan 0.000 0.269 189 P C -2.547 174.870 177.300 0.196 0.000 1.215 189 P CA -1.277 61.906 63.100 0.139 0.000 0.780 189 P CB -0.578 31.215 31.700 0.155 0.000 0.898 190 P HA 0.081 nan 4.420 nan 0.000 0.269 190 P C 0.744 178.212 177.300 0.279 0.000 1.209 190 P CA 0.245 63.509 63.100 0.273 0.000 0.776 190 P CB 0.073 31.974 31.700 0.336 0.000 0.876 191 T N -2.917 111.730 114.554 0.155 0.000 3.044 191 T HA 0.213 4.563 4.350 0.000 0.000 0.260 191 T C 0.386 175.121 174.700 0.058 0.000 1.019 191 T CA -0.099 62.073 62.100 0.120 0.000 0.921 191 T CB -0.505 68.412 68.868 0.082 0.000 1.053 191 T HN 0.519 nan 8.240 nan 0.000 0.533 192 T N -2.132 112.435 114.554 0.021 0.000 2.903 192 T HA 0.515 4.865 4.350 0.000 0.000 0.299 192 T C 0.595 175.231 174.700 -0.106 0.000 1.093 192 T CA -0.755 61.326 62.100 -0.032 0.000 1.002 192 T CB 2.625 71.484 68.868 -0.015 0.000 1.127 192 T HN -0.029 nan 8.240 nan 0.000 0.488 193 E N 0.744 120.864 120.200 -0.134 0.000 2.038 193 E HA -0.199 4.151 4.350 0.000 0.000 0.195 193 E C 1.115 177.623 176.600 -0.153 0.000 1.000 193 E CA 1.847 58.124 56.400 -0.203 0.000 0.803 193 E CB -0.118 29.495 29.700 -0.144 0.000 0.750 193 E HN 0.814 nan 8.360 nan 0.000 0.448 194 D N -0.144 120.205 120.400 -0.085 0.000 2.149 194 D HA -0.194 4.446 4.640 0.000 0.000 0.198 194 D C 1.926 178.209 176.300 -0.028 0.000 0.990 194 D CA 1.067 55.036 54.000 -0.052 0.000 0.839 194 D CB -0.005 40.778 40.800 -0.029 0.000 0.948 194 D HN 0.151 nan 8.370 nan 0.000 0.460 195 Q N -0.152 119.641 119.800 -0.012 0.000 2.119 195 Q HA -0.142 4.199 4.340 0.000 0.000 0.201 195 Q C 2.039 178.065 176.000 0.044 0.000 0.972 195 Q CA 1.290 57.112 55.803 0.032 0.000 0.847 195 Q CB -0.047 28.721 28.738 0.050 0.000 0.903 195 Q HN 0.290 nan 8.270 nan 0.000 0.433 196 A N 0.707 123.512 122.820 -0.025 0.000 1.898 196 A HA -0.175 4.145 4.320 0.000 0.000 0.216 196 A C 2.073 179.654 177.584 -0.006 0.000 1.181 196 A CA 1.345 53.368 52.037 -0.024 0.000 0.620 196 A CB -0.420 18.290 19.000 -0.483 0.000 0.819 196 A HN 0.188 nan 8.150 nan 0.000 0.442 197 R N -0.025 120.433 120.500 -0.070 0.000 2.073 197 R HA -0.013 4.327 4.340 0.000 0.000 0.234 197 R C 2.367 178.680 176.300 0.022 0.000 1.134 197 R CA 1.606 57.689 56.100 -0.028 0.000 0.952 197 R CB -1.276 28.995 30.300 -0.049 0.000 0.850 197 R HN 0.475 nan 8.270 nan 0.000 0.433 198 A N 0.762 123.598 122.820 0.026 0.000 1.908 198 A HA -0.163 4.158 4.320 0.000 0.000 0.218 198 A C 1.602 179.229 177.584 0.072 0.000 1.181 198 A CA 1.106 53.167 52.037 0.040 0.000 0.627 198 A CB -0.449 18.575 19.000 0.039 0.000 0.818 198 A HN 0.314 nan 8.150 nan 0.000 0.445 202 S N -2.032 113.674 115.700 0.010 0.000 2.760 202 S HA 0.200 4.670 4.470 0.000 0.000 0.263 202 S C 1.391 175.957 174.600 -0.056 0.000 1.007 202 S CA 0.500 58.688 58.200 -0.020 0.000 1.358 202 S CB 0.621 63.812 63.200 -0.015 0.000 1.228 202 S HN 0.468 nan 8.310 nan 0.000 0.684 203 G N 2.271 111.046 108.800 -0.042 0.000 2.352 203 G HA2 -0.426 3.534 3.960 0.000 0.000 0.295 203 G HA3 -0.426 3.534 3.960 0.000 0.000 0.295 203 G C 0.693 175.500 174.900 -0.155 0.000 0.991 203 G CA 1.125 46.180 45.100 -0.074 0.000 0.796 203 G HN 0.686 nan 8.290 nan 0.000 0.511 204 Q N -1.671 117.983 119.800 -0.244 0.000 2.291 204 Q HA 0.062 4.402 4.340 0.000 0.000 0.205 204 Q C 0.360 175.944 176.000 -0.693 0.000 0.970 204 Q CA 0.865 56.354 55.803 -0.524 0.000 0.876 204 Q CB 0.062 28.334 28.738 -0.775 0.000 0.935 204 Q HN 0.728 nan 8.270 nan 0.000 0.455 205 Y N -1.404 118.845 120.300 -0.085 0.000 2.638 205 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 205 Y C -0.407 175.345 175.900 -0.246 0.000 1.084 205 Y CA -1.376 56.634 58.100 -0.150 0.000 1.068 205 Y CB 1.154 39.559 38.460 -0.090 0.000 1.294 205 Y HN -0.259 nan 8.280 nan 0.000 0.480 206 R N 0.973 121.300 120.500 -0.288 0.000 2.490 206 R HA 0.510 4.850 4.340 0.000 0.000 0.280 206 R C -0.684 175.378 176.300 -0.397 0.000 1.077 206 R CA -0.138 55.612 56.100 -0.583 0.000 1.065 206 R CB 0.995 30.497 30.300 -1.330 0.000 1.003 206 R HN 0.649 nan 8.270 nan 0.000 0.470 207 S N 2.590 118.156 115.700 -0.225 0.000 2.536 207 S HA 0.302 4.773 4.470 0.000 0.000 0.271 207 S C -0.627 173.920 174.600 -0.088 0.000 1.134 207 S CA -0.763 57.406 58.200 -0.051 0.000 0.897 207 S CB 1.415 64.611 63.200 -0.007 0.000 1.094 207 S HN 0.401 nan 8.310 nan 0.000 0.473 208 L N 2.458 123.572 121.223 -0.182 0.000 2.575 208 L HA 0.628 4.968 4.340 0.000 0.000 0.228 208 L C 0.313 176.970 176.870 -0.355 0.000 1.075 208 L CA 1.091 55.736 54.840 -0.324 0.000 0.867 208 L CB -0.098 41.577 42.059 -0.640 0.000 1.097 208 L HN 0.893 nan 8.230 nan 0.000 0.485 209 D N -3.030 117.109 120.400 -0.435 0.000 2.725 209 D HA 0.040 4.680 4.640 0.000 0.000 0.292 209 D C 0.311 176.370 176.300 -0.403 0.000 1.288 209 D CA -0.375 53.349 54.000 -0.459 0.000 0.784 209 D CB 0.224 40.515 40.800 -0.849 0.000 1.308 209 D HN -0.022 nan 8.370 nan 0.000 0.429 210 W N 1.059 122.309 121.300 -0.083 0.000 2.468 210 W HA 0.006 4.666 4.660 0.000 0.000 0.262 210 W C 1.039 177.622 176.519 0.106 0.000 1.241 210 W CA 0.368 57.740 57.345 0.045 0.000 1.232 210 W CB -0.785 28.751 29.460 0.127 0.000 1.124 210 W HN 0.504 nan 8.180 nan 0.000 0.597 211 W N -1.587 119.298 121.300 -0.692 0.000 3.220 211 W HA 0.350 5.010 4.660 0.000 0.000 0.328 211 W C -0.410 175.988 176.519 -0.202 0.000 1.205 211 W CA -0.904 56.071 57.345 -0.615 0.000 1.773 211 W CB -1.491 27.253 29.460 -1.194 0.000 1.086 211 W HN -0.158 nan 8.180 nan 0.000 0.622 212 F N 2.448 121.987 119.950 -0.684 0.000 2.550 212 F HA 0.459 4.986 4.527 0.000 0.000 0.348 212 F C -0.654 175.035 175.800 -0.184 0.000 1.219 212 F CA -0.348 57.354 58.000 -0.497 0.000 1.203 212 F CB 0.137 38.549 39.000 -0.980 0.000 1.436 212 F HN -0.316 nan 8.300 nan 0.000 0.541 213 C N 2.449 121.894 119.300 0.241 0.000 2.454 213 C HA 0.728 5.188 4.460 0.000 0.000 0.336 213 C C -0.824 174.354 174.990 0.313 0.000 1.189 213 C CA -0.529 58.617 59.018 0.213 0.000 1.877 213 C CB 0.840 28.565 27.740 -0.024 0.000 2.348 213 C HN 0.933 nan 8.230 nan 0.000 0.508 214 W N 2.465 123.788 121.300 0.038 0.000 3.066 214 W HA 0.684 5.344 4.660 0.000 0.000 0.330 214 W C -1.722 174.862 176.519 0.109 0.000 1.253 214 W CA -0.583 56.783 57.345 0.036 0.000 1.187 214 W CB 0.542 30.090 29.460 0.148 0.000 1.434 214 W HN 0.696 nan 8.180 nan 0.000 0.572 215 D N -0.266 120.276 120.400 0.236 0.000 2.812 215 D HA 0.563 5.203 4.640 0.000 0.000 0.318 215 D C -0.917 175.564 176.300 0.301 0.000 1.234 215 D CA -0.373 53.696 54.000 0.114 0.000 0.989 215 D CB 1.217 42.127 40.800 0.184 0.000 1.442 215 D HN 0.511 nan 8.370 nan 0.000 0.537 216 T N -2.277 112.397 114.554 0.200 0.000 3.410 216 T HA 0.442 4.793 4.350 0.000 0.000 0.328 216 T C -2.002 172.792 174.700 0.156 0.000 1.567 216 T CA -0.913 61.321 62.100 0.222 0.000 1.626 216 T CB 0.947 69.934 68.868 0.199 0.000 0.939 216 T HN 0.313 nan 8.240 nan 0.000 0.656 217 P HA 0.321 nan 4.420 nan 0.000 0.245 217 P C 0.612 177.970 177.300 0.095 0.000 1.203 217 P CA -0.110 63.050 63.100 0.101 0.000 0.792 217 P CB 0.105 31.858 31.700 0.089 0.000 0.997 218 A N 1.287 124.187 122.820 0.134 0.000 2.462 218 A HA 0.394 4.714 4.320 0.000 0.000 0.243 218 A C 0.833 178.488 177.584 0.118 0.000 1.076 218 A CA -0.074 52.048 52.037 0.142 0.000 0.773 218 A CB -0.106 19.064 19.000 0.284 0.000 1.010 218 A HN 0.342 nan 8.150 nan 0.000 0.493 219 S N 1.610 117.361 115.700 0.084 0.000 2.593 219 S HA 0.160 4.630 4.470 0.000 0.000 0.269 219 S C 1.163 175.791 174.600 0.047 0.000 1.334 219 S CA 0.223 58.456 58.200 0.054 0.000 1.015 219 S CB 0.656 63.876 63.200 0.033 0.000 0.912 219 S HN 0.831 nan 8.310 nan 0.000 0.541 220 R N 0.779 121.291 120.500 0.020 0.000 2.117 220 R HA -0.153 4.188 4.340 0.000 0.000 0.243 220 R C 1.035 177.319 176.300 -0.027 0.000 1.143 220 R CA 2.143 58.239 56.100 -0.007 0.000 0.968 220 R CB -0.524 29.767 30.300 -0.015 0.000 0.863 220 R HN 0.787 nan 8.270 nan 0.000 0.444 221 D N 0.466 120.854 120.400 -0.019 0.000 2.117 221 D HA -0.152 4.488 4.640 0.000 0.000 0.197 221 D C 1.325 177.599 176.300 -0.042 0.000 0.987 221 D CA 1.148 55.125 54.000 -0.039 0.000 0.829 221 D CB -0.295 40.488 40.800 -0.029 0.000 0.961 221 D HN 0.313 nan 8.370 nan 0.000 0.460 222 D N 0.451 120.855 120.400 0.007 0.000 2.117 222 D HA -0.088 4.552 4.640 0.000 0.000 0.198 222 D C 2.356 178.694 176.300 0.063 0.000 0.982 222 D CA 0.459 54.492 54.000 0.056 0.000 0.828 222 D CB -0.141 40.743 40.800 0.139 0.000 0.967 222 D HN 0.068 nan 8.370 nan 0.000 0.464 223 V N 1.351 121.285 119.914 0.032 0.000 2.358 223 V HA -0.198 3.922 4.120 0.000 0.000 0.246 223 V C 2.226 178.159 176.094 -0.269 0.000 1.047 223 V CA 1.618 63.818 62.300 -0.166 0.000 1.035 223 V CB -0.400 31.341 31.823 -0.136 0.000 0.658 223 V HN 0.181 nan 8.190 nan 0.000 0.452 224 E N -0.386 119.702 120.200 -0.188 0.000 2.216 224 E HA -0.199 4.151 4.350 0.000 0.000 0.192 224 E C 2.189 178.624 176.600 -0.275 0.000 0.988 224 E CA 0.827 57.100 56.400 -0.212 0.000 0.834 224 E CB 0.011 29.622 29.700 -0.148 0.000 0.772 224 E HN 0.718 nan 8.360 nan 0.000 0.479 225 E N 1.049 121.079 120.200 -0.283 0.000 2.077 225 E HA -0.183 4.167 4.350 0.000 0.000 0.193 225 E C 1.964 178.054 176.600 -0.850 0.000 0.989 225 E CA 1.084 57.210 56.400 -0.456 0.000 0.800 225 E CB -0.012 29.495 29.700 -0.322 0.000 0.746 225 E HN 0.196 nan 8.360 nan 0.000 0.452 226 A N 1.115 123.577 122.820 -0.597 0.000 1.968 226 A HA -0.097 4.223 4.320 0.000 0.000 0.217 226 A C 2.196 179.519 177.584 -0.436 0.000 1.169 226 A CA 1.255 52.969 52.037 -0.539 0.000 0.638 226 A CB -0.412 18.538 19.000 -0.082 0.000 0.812 226 A HN 0.220 nan 8.150 nan 0.000 0.446 227 R N -0.353 119.903 120.500 -0.405 0.000 2.193 227 R HA -0.023 4.317 4.340 0.000 0.000 0.213 227 R C 2.273 178.431 176.300 -0.238 0.000 1.055 227 R CA 1.089 57.012 56.100 -0.295 0.000 0.995 227 R CB -0.227 29.906 30.300 -0.277 0.000 0.893 227 R HN 0.542 nan 8.270 nan 0.000 0.459 228 R N -0.367 119.944 120.500 -0.315 0.000 2.092 228 R HA -0.153 4.188 4.340 0.000 0.000 0.231 228 R C 1.450 177.685 176.300 -0.109 0.000 1.119 228 R CA 1.571 57.540 56.100 -0.218 0.000 0.970 228 R CB -0.354 29.792 30.300 -0.257 0.000 0.864 228 R HN 0.373 nan 8.270 nan 0.000 0.440 229 Y N 0.750 120.985 120.300 -0.107 0.000 2.128 229 Y HA -0.256 4.295 4.550 0.000 0.000 0.284 229 Y C 2.339 178.182 175.900 -0.095 0.000 1.154 229 Y CA 0.863 58.895 58.100 -0.112 0.000 1.149 229 Y CB -0.200 38.186 38.460 -0.124 0.000 0.976 229 Y HN 0.041 nan 8.280 nan 0.000 0.505 230 L N -0.064 121.196 121.223 0.062 0.000 2.056 230 L HA -0.215 4.125 4.340 0.000 0.000 0.207 230 L C 2.659 179.520 176.870 -0.015 0.000 1.078 230 L CA 1.372 56.218 54.840 0.010 0.000 0.749 230 L CB -0.533 41.511 42.059 -0.025 0.000 0.901 230 L HN 0.190 nan 8.230 nan 0.000 0.433 231 R N 0.677 121.154 120.500 -0.037 0.000 2.091 231 R HA -0.228 4.112 4.340 0.000 0.000 0.238 231 R C 2.462 178.748 176.300 -0.024 0.000 1.136 231 R CA 1.757 57.832 56.100 -0.041 0.000 0.959 231 R CB -0.191 30.073 30.300 -0.061 0.000 0.856 231 R HN 0.208 nan 8.270 nan 0.000 0.437 232 R N -0.029 120.463 120.500 -0.013 0.000 2.075 232 R HA -0.065 4.276 4.340 0.000 0.000 0.232 232 R C 2.143 178.435 176.300 -0.014 0.000 1.126 232 R CA 1.483 57.578 56.100 -0.008 0.000 0.963 232 R CB -0.367 29.937 30.300 0.007 0.000 0.858 232 R HN 0.321 nan 8.270 nan 0.000 0.435 233 A N 0.549 123.362 122.820 -0.013 0.000 1.940 233 A HA -0.098 4.222 4.320 0.000 0.000 0.219 233 A C 2.225 179.798 177.584 -0.017 0.000 1.176 233 A CA 1.745 53.768 52.037 -0.022 0.000 0.631 233 A CB -0.640 18.348 19.000 -0.021 0.000 0.814 233 A HN 0.546 nan 8.150 nan 0.000 0.446 234 A N -0.895 121.916 122.820 -0.016 0.000 2.178 234 A HA 0.174 4.494 4.320 0.000 0.000 0.211 234 A C 0.967 178.543 177.584 -0.013 0.000 1.157 234 A CA 0.398 52.426 52.037 -0.014 0.000 0.780 234 A CB -0.194 18.795 19.000 -0.018 0.000 0.828 234 A HN 0.601 nan 8.150 nan 0.000 0.476 235 E N 1.088 121.280 120.200 -0.013 0.000 2.313 235 E HA 0.170 4.521 4.350 0.000 0.000 0.276 235 E C -0.221 176.375 176.600 -0.006 0.000 1.031 235 E CA -0.504 55.890 56.400 -0.011 0.000 0.857 235 E CB 0.456 30.149 29.700 -0.012 0.000 1.040 235 E HN 0.237 nan 8.360 nan 0.000 0.408 236 K N 5.517 125.915 120.400 -0.003 0.000 2.339 236 K HA 0.194 4.514 4.320 0.000 0.000 0.286 236 K C -2.244 174.359 176.600 0.005 0.000 1.050 236 K CA -1.644 54.645 56.287 0.002 0.000 0.956 236 K CB 0.531 33.033 32.500 0.004 0.000 0.990 236 K HN 0.350 nan 8.250 nan 0.000 0.475 237 P HA -0.057 nan 4.420 nan 0.000 0.264 237 P C -0.206 177.103 177.300 0.015 0.000 1.183 237 P CA 0.081 63.189 63.100 0.013 0.000 0.763 237 P CB 0.928 32.641 31.700 0.021 0.000 0.807 238 A N 3.589 126.417 122.820 0.013 0.000 1.930 238 A HA -0.091 4.229 4.320 0.000 0.000 0.217 238 A C 0.961 178.556 177.584 0.019 0.000 1.175 238 A CA 1.411 53.456 52.037 0.012 0.000 0.627 238 A CB -0.296 18.709 19.000 0.008 0.000 0.815 238 A HN 0.530 nan 8.150 nan 0.000 0.443 239 K N -0.226 120.188 120.400 0.023 0.000 2.468 239 K HA 0.574 4.894 4.320 0.000 0.000 0.252 239 K C -1.591 175.035 176.600 0.044 0.000 0.932 239 K CA -0.595 55.710 56.287 0.030 0.000 0.794 239 K CB 1.337 33.850 32.500 0.021 0.000 1.241 239 K HN 0.239 nan 8.250 nan 0.000 0.428 240 L N 5.818 127.080 121.223 0.065 0.000 2.326 240 L HA 0.221 4.561 4.340 0.000 0.000 0.278 240 L C 1.668 178.602 176.870 0.105 0.000 1.092 240 L CA -0.413 54.483 54.840 0.093 0.000 0.810 240 L CB 0.925 43.064 42.059 0.133 0.000 1.153 240 L HN 0.712 nan 8.230 nan 0.000 0.439 241 L N 2.664 123.949 121.223 0.103 0.000 2.187 241 L HA -0.287 4.054 4.340 0.000 0.000 0.213 241 L C 2.189 179.149 176.870 0.150 0.000 1.100 241 L CA 1.361 56.260 54.840 0.098 0.000 0.765 241 L CB -0.617 41.498 42.059 0.094 0.000 0.904 241 L HN 0.698 nan 8.230 nan 0.000 0.437 242 Y N 1.304 121.631 120.300 0.044 0.000 2.165 242 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 242 Y C 2.365 178.288 175.900 0.038 0.000 1.155 242 Y CA 1.714 59.846 58.100 0.054 0.000 1.164 242 Y CB -0.215 38.281 38.460 0.059 0.000 0.978 242 Y HN 0.218 nan 8.280 nan 0.000 0.513 243 E N -0.031 120.164 120.200 -0.009 0.000 2.006 243 E HA -0.205 4.146 4.350 0.000 0.000 0.192 243 E C 2.114 178.616 176.600 -0.164 0.000 0.993 243 E CA 1.050 57.341 56.400 -0.182 0.000 0.808 243 E CB -0.293 29.398 29.700 -0.016 0.000 0.764 243 E HN 0.477 nan 8.360 nan 0.000 0.449 244 E N 0.586 120.747 120.200 -0.066 0.000 2.271 244 E HA -0.243 4.108 4.350 0.000 0.000 0.209 244 E C 0.793 177.347 176.600 -0.076 0.000 1.046 244 E CA 0.976 57.347 56.400 -0.048 0.000 0.840 244 E CB -0.141 29.552 29.700 -0.011 0.000 0.738 244 E HN 0.153 nan 8.360 nan 0.000 0.470 245 A N 0.000 122.758 122.820 -0.103 0.000 2.254 245 A HA 0.000 4.320 4.320 0.000 0.000 0.244 245 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 245 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486