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 1wqs_1_C DATA FIRST_RESID 1 DATA SEQUENCE APPTLWSRVV RFGSGWGFWV SPTVFITTTH VIPTGVREFF GEPIESIAIH DATA SEQUENCE RAGEFTQFRF SRKVRPDLTG MVLEEGCPEG VVCSILIKRD SGELLPLAVR DATA SEQUENCE MGAIASMKIQ GRLVHGQSGM LLTGANAKGM DLGTLPGDCG APYVYKRNND DATA SEQUENCE WVVCGVHAAA TKSGNTVVCA VQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 1 A CB 0.000 18.548 19.000 -0.754 0.000 0.831 2 P HA 0.249 nan 4.420 nan 0.000 0.271 2 P C -2.120 175.309 177.300 0.214 0.000 1.233 2 P CA -0.913 62.213 63.100 0.044 0.000 0.789 2 P CB 0.098 31.793 31.700 -0.008 0.000 0.951 3 P HA -0.067 nan 4.420 nan 0.000 0.233 3 P C 0.854 178.224 177.300 0.116 0.000 1.167 3 P CA 1.108 64.319 63.100 0.184 0.000 0.770 3 P CB -0.155 31.582 31.700 0.062 0.000 0.837 4 T N -0.355 114.225 114.554 0.042 0.000 3.035 4 T HA 0.022 4.372 4.350 0.000 0.000 0.259 4 T C 1.749 176.425 174.700 -0.040 0.000 1.078 4 T CA 0.188 62.288 62.100 -0.000 0.000 1.132 4 T CB -0.505 68.357 68.868 -0.010 0.000 0.900 4 T HN 0.004 nan 8.240 nan 0.000 0.480 5 L N -0.012 121.145 121.223 -0.110 0.000 2.044 5 L HA 0.147 4.487 4.340 0.000 0.000 0.205 5 L C 1.929 178.723 176.870 -0.127 0.000 1.075 5 L CA 1.557 56.253 54.840 -0.239 0.000 0.747 5 L CB -0.475 41.224 42.059 -0.599 0.000 0.903 5 L HN 0.305 nan 8.230 nan 0.000 0.435 6 W N -0.290 120.927 121.300 -0.138 0.000 2.392 6 W HA -0.155 4.505 4.660 0.000 0.000 0.279 6 W C 2.613 179.090 176.519 -0.070 0.000 1.225 6 W CA 0.907 58.198 57.345 -0.090 0.000 1.233 6 W CB -0.650 28.753 29.460 -0.095 0.000 1.122 6 W HN 0.366 nan 8.180 nan 0.000 0.561 7 S N 0.185 115.970 115.700 0.141 0.000 2.653 7 S HA 0.013 4.483 4.470 0.000 0.000 0.233 7 S C 1.434 176.055 174.600 0.034 0.000 0.970 7 S CA 0.429 58.667 58.200 0.063 0.000 0.947 7 S CB -0.278 62.923 63.200 0.002 0.000 0.771 7 S HN 0.370 nan 8.310 nan 0.000 0.538 8 R N 0.122 120.616 120.500 -0.010 0.000 2.237 8 R HA 0.254 4.594 4.340 0.000 0.000 0.195 8 R C -0.370 175.928 176.300 -0.004 0.000 0.956 8 R CA 0.175 56.201 56.100 -0.123 0.000 1.029 8 R CB 0.337 30.229 30.300 -0.679 0.000 0.972 8 R HN 0.296 nan 8.270 nan 0.000 0.493 9 V N 3.495 123.470 119.914 0.101 0.000 2.389 9 V HA 0.146 4.266 4.120 0.000 0.000 0.264 9 V C 0.265 176.575 176.094 0.359 0.000 1.049 9 V CA -0.414 62.035 62.300 0.249 0.000 0.932 9 V CB 0.871 32.806 31.823 0.188 0.000 1.011 9 V HN -0.018 nan 8.190 nan 0.000 0.475 10 V N 3.777 124.002 119.914 0.517 0.000 3.103 10 V HA 0.682 4.803 4.120 0.000 0.000 0.318 10 V C 0.129 176.745 176.094 0.870 0.000 1.114 10 V CA -1.232 61.431 62.300 0.604 0.000 1.020 10 V CB 1.928 34.036 31.823 0.476 0.000 1.085 10 V HN 0.729 nan 8.190 nan 0.000 0.446 11 R N 1.121 121.971 120.500 0.584 0.000 2.594 11 R HA 0.504 4.844 4.340 0.000 0.000 0.272 11 R C -1.498 175.034 176.300 0.388 0.000 1.074 11 R CA -0.066 56.089 56.100 0.091 0.000 1.105 11 R CB 0.756 30.873 30.300 -0.305 0.000 1.008 11 R HN 0.838 nan 8.270 nan 0.000 0.472 12 F N 0.931 120.937 119.950 0.094 0.000 2.669 12 F HA 0.291 4.819 4.527 0.000 0.000 0.315 12 F C 0.203 176.025 175.800 0.036 0.000 1.109 12 F CA 0.694 58.779 58.000 0.143 0.000 1.028 12 F CB 1.113 40.310 39.000 0.327 0.000 1.287 12 F HN 0.836 nan 8.300 nan 0.000 0.452 13 G N 2.946 111.489 108.800 -0.428 0.000 2.574 13 G HA2 -0.313 3.647 3.960 0.000 0.000 0.295 13 G HA3 -0.313 3.647 3.960 0.000 0.000 0.295 13 G C 0.769 175.620 174.900 -0.082 0.000 1.300 13 G CA 0.359 45.331 45.100 -0.214 0.000 0.944 13 G HN 1.904 nan 8.290 nan 0.000 0.551 14 S N 0.166 115.851 115.700 -0.024 0.000 2.720 14 S HA 0.452 4.922 4.470 0.000 0.000 0.222 14 S C 1.288 175.889 174.600 0.000 0.000 0.958 14 S CA 1.043 59.236 58.200 -0.012 0.000 0.943 14 S CB -0.120 63.102 63.200 0.037 0.000 0.779 14 S HN 2.037 nan 8.310 nan 0.000 0.526 15 G N -0.121 108.687 108.800 0.014 0.000 3.420 15 G HA2 0.602 4.562 3.960 0.000 0.000 0.183 15 G HA3 0.602 4.562 3.960 0.000 0.000 0.183 15 G C -1.384 173.500 174.900 -0.027 0.000 1.315 15 G CA -0.779 44.353 45.100 0.054 0.000 0.958 15 G HN 0.468 nan 8.290 nan 0.000 0.745 16 W N -1.707 119.725 121.300 0.219 0.000 2.961 16 W HA 0.662 5.322 4.660 0.000 0.000 0.368 16 W C 0.104 176.750 176.519 0.212 0.000 1.213 16 W CA -0.062 57.439 57.345 0.260 0.000 1.173 16 W CB 1.498 31.078 29.460 0.200 0.000 1.487 16 W HN 0.821 nan 8.180 nan 0.000 0.585 17 G N -0.068 109.051 108.800 0.531 0.000 2.687 17 G HA2 0.683 4.643 3.960 0.000 0.000 0.291 17 G HA3 0.683 4.643 3.960 0.000 0.000 0.291 17 G C -2.612 172.292 174.900 0.007 0.000 1.420 17 G CA -0.831 44.279 45.100 0.016 0.000 0.796 17 G HN 0.414 nan 8.290 nan 0.000 0.485 18 F N -0.310 119.168 119.950 -0.788 0.000 2.557 18 F HA 0.602 5.129 4.527 0.000 0.000 0.316 18 F C -1.307 174.322 175.800 -0.286 0.000 1.141 18 F CA -1.186 56.621 58.000 -0.320 0.000 0.922 18 F CB 1.824 40.674 39.000 -0.251 0.000 1.194 18 F HN 0.464 nan 8.300 nan 0.000 0.443 19 W N 7.487 128.630 121.300 -0.261 0.000 2.433 19 W HA 0.369 5.029 4.660 0.000 0.000 0.331 19 W C 0.873 177.237 176.519 -0.257 0.000 1.110 19 W CA -0.439 56.876 57.345 -0.050 0.000 1.450 19 W CB 1.534 30.957 29.460 -0.062 0.000 1.348 19 W HN 0.508 nan 8.180 nan 0.000 0.415 20 V N 2.949 123.011 119.914 0.248 0.000 2.446 20 V HA -0.003 4.117 4.120 0.000 0.000 0.244 20 V C 0.896 177.137 176.094 0.245 0.000 1.039 20 V CA 2.117 64.600 62.300 0.305 0.000 1.045 20 V CB 0.220 32.250 31.823 0.344 0.000 0.681 20 V HN 0.414 nan 8.190 nan 0.000 0.459 21 S N -1.843 114.045 115.700 0.312 0.000 2.998 21 S HA 0.590 5.060 4.470 0.000 0.000 0.321 21 S C -2.342 172.468 174.600 0.349 0.000 1.171 21 S CA -0.338 58.015 58.200 0.256 0.000 0.882 21 S CB 0.853 64.177 63.200 0.207 0.000 1.301 21 S HN 0.067 nan 8.310 nan 0.000 0.629 22 P HA 0.004 nan 4.420 nan 0.000 0.216 22 P C 1.603 179.058 177.300 0.259 0.000 1.153 22 P CA 2.477 65.640 63.100 0.104 0.000 0.844 22 P CB -0.347 31.375 31.700 0.036 0.000 0.787 23 T N -2.572 112.199 114.554 0.362 0.000 2.684 23 T HA 0.002 4.352 4.350 0.000 0.000 0.253 23 T C 0.996 176.151 174.700 0.758 0.000 1.057 23 T CA 0.518 62.912 62.100 0.489 0.000 1.162 23 T CB -1.326 67.735 68.868 0.321 0.000 0.868 23 T HN -0.230 nan 8.240 nan 0.000 0.409 24 V N 2.782 123.016 119.914 0.534 0.000 2.637 24 V HA 0.466 4.586 4.120 0.000 0.000 0.296 24 V C -0.362 175.997 176.094 0.441 0.000 1.046 24 V CA -0.477 62.082 62.300 0.432 0.000 1.066 24 V CB -0.013 31.982 31.823 0.286 0.000 0.968 24 V HN 0.502 nan 8.190 nan 0.000 0.483 25 F N 5.436 125.418 119.950 0.052 0.000 2.599 25 F HA 0.803 5.330 4.527 0.000 0.000 0.311 25 F C -0.818 174.889 175.800 -0.155 0.000 1.076 25 F CA -0.895 56.925 58.000 -0.300 0.000 0.937 25 F CB 1.565 40.089 39.000 -0.794 0.000 1.282 25 F HN 0.345 nan 8.300 nan 0.000 0.460 26 I N 3.146 123.073 120.570 -1.072 0.000 2.686 26 I HA 0.591 4.761 4.170 0.000 0.000 0.295 26 I C -0.778 174.716 176.117 -1.038 0.000 1.114 26 I CA -0.386 60.421 61.300 -0.822 0.000 1.038 26 I CB 2.606 40.352 38.000 -0.424 0.000 1.238 26 I HN 0.739 nan 8.210 nan 0.000 0.420 27 T N 2.158 116.233 114.554 -0.798 0.000 2.786 27 T HA 0.381 4.732 4.350 0.000 0.000 0.316 27 T C -0.784 173.647 174.700 -0.449 0.000 1.503 27 T CA -0.380 61.392 62.100 -0.547 0.000 1.019 27 T CB 1.495 70.096 68.868 -0.445 0.000 1.415 27 T HN 0.751 nan 8.240 nan 0.000 0.496 28 T N 0.219 114.613 114.554 -0.266 0.000 2.849 28 T HA 0.380 4.730 4.350 0.000 0.000 0.284 28 T C 1.409 175.995 174.700 -0.191 0.000 1.004 28 T CA 0.383 62.349 62.100 -0.223 0.000 1.021 28 T CB 0.689 69.442 68.868 -0.192 0.000 1.013 28 T HN 0.604 nan 8.240 nan 0.000 0.527 29 T N 0.748 115.225 114.554 -0.129 0.000 2.812 29 T HA -0.117 4.233 4.350 0.000 0.000 0.264 29 T C 1.628 176.322 174.700 -0.009 0.000 1.042 29 T CA 1.531 63.600 62.100 -0.051 0.000 1.140 29 T CB -0.595 68.266 68.868 -0.012 0.000 0.870 29 T HN 0.934 nan 8.240 nan 0.000 0.445 30 H N 0.482 119.576 119.070 0.040 0.000 2.553 30 H HA 0.258 4.814 4.556 0.000 0.000 0.269 30 H C 1.380 176.755 175.328 0.078 0.000 1.011 30 H CA 0.176 56.255 56.048 0.052 0.000 1.150 30 H CB -0.293 29.490 29.762 0.035 0.000 1.339 30 H HN 0.206 nan 8.280 nan 0.000 0.604 31 V N 1.329 121.103 119.914 -0.233 0.000 3.565 31 V HA 0.077 4.197 4.120 0.000 0.000 0.260 31 V C 1.260 177.414 176.094 0.100 0.000 1.231 31 V CA -0.061 62.202 62.300 -0.061 0.000 1.100 31 V CB 0.129 31.892 31.823 -0.100 0.000 0.807 31 V HN 0.232 nan 8.190 nan 0.000 0.454 32 I N 3.478 124.141 120.570 0.155 0.000 2.752 32 I HA 0.066 4.236 4.170 0.000 0.000 0.289 32 I C -1.924 174.271 176.117 0.129 0.000 1.197 32 I CA -1.196 60.261 61.300 0.261 0.000 1.432 32 I CB 0.028 38.228 38.000 0.334 0.000 1.359 32 I HN 0.161 nan 8.210 nan 0.000 0.571 33 P HA 0.016 nan 4.420 nan 0.000 0.276 33 P C 0.798 178.143 177.300 0.076 0.000 1.235 33 P CA -0.216 62.893 63.100 0.016 0.000 0.772 33 P CB 0.988 32.636 31.700 -0.087 0.000 0.871 34 T N 2.255 116.841 114.554 0.053 0.000 2.464 34 T HA -0.190 4.160 4.350 0.000 0.000 0.245 34 T C 0.852 175.577 174.700 0.040 0.000 1.298 34 T CA 2.096 64.226 62.100 0.050 0.000 1.152 34 T CB -1.119 67.767 68.868 0.030 0.000 0.854 34 T HN 0.634 nan 8.240 nan 0.000 0.428 35 G N -0.583 108.224 108.800 0.011 0.000 2.481 35 G HA2 0.649 4.609 3.960 0.000 0.000 0.315 35 G HA3 0.649 4.609 3.960 0.000 0.000 0.315 35 G C -1.048 173.828 174.900 -0.040 0.000 1.231 35 G CA -0.157 44.940 45.100 -0.006 0.000 0.968 35 G HN 1.621 nan 8.290 nan 0.000 0.482 36 V N -0.584 119.283 119.914 -0.078 0.000 2.705 36 V HA 0.318 4.438 4.120 0.000 0.000 0.251 36 V C -0.099 175.858 176.094 -0.228 0.000 1.810 36 V CA -0.778 61.429 62.300 -0.155 0.000 0.845 36 V CB 0.681 32.370 31.823 -0.223 0.000 1.357 36 V HN 1.139 nan 8.190 nan 0.000 0.462 37 R N 1.566 121.951 120.500 -0.191 0.000 2.310 37 R HA 0.614 4.954 4.340 0.000 0.000 0.202 37 R C 0.279 176.423 176.300 -0.261 0.000 0.933 37 R CA 0.904 56.893 56.100 -0.185 0.000 1.054 37 R CB -0.080 30.163 30.300 -0.096 0.000 0.985 37 R HN 1.214 nan 8.270 nan 0.000 0.489 38 E N -0.521 119.436 120.200 -0.405 0.000 2.396 38 E HA 0.469 4.819 4.350 0.000 0.000 0.280 38 E C -1.288 174.988 176.600 -0.540 0.000 1.065 38 E CA -1.182 54.959 56.400 -0.432 0.000 0.831 38 E CB 0.901 30.530 29.700 -0.118 0.000 1.272 38 E HN -0.004 nan 8.360 nan 0.000 0.443 39 F N -0.057 119.890 119.950 -0.006 0.000 2.608 39 F HA 0.675 5.202 4.527 0.000 0.000 0.309 39 F C -0.658 175.141 175.800 -0.001 0.000 1.103 39 F CA -2.442 55.479 58.000 -0.132 0.000 0.954 39 F CB 0.459 39.214 39.000 -0.407 0.000 1.267 39 F HN 0.493 nan 8.300 nan 0.000 0.444 40 F N 1.229 121.345 119.950 0.277 0.000 3.090 40 F HA 0.004 4.531 4.527 0.000 0.000 0.282 40 F C 1.587 177.396 175.800 0.015 0.000 0.923 40 F CA 0.932 58.976 58.000 0.074 0.000 0.977 40 F CB -1.717 37.274 39.000 -0.014 0.000 0.954 40 F HN 1.326 nan 8.300 nan 0.000 0.695 41 G N -0.007 108.933 108.800 0.233 0.000 2.309 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.286 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.286 41 G C 0.337 175.310 174.900 0.121 0.000 1.002 41 G CA 1.015 46.190 45.100 0.126 0.000 0.786 41 G HN 0.861 nan 8.290 nan 0.000 0.511 42 E N -0.440 119.884 120.200 0.208 0.000 2.249 42 E HA 0.739 5.089 4.350 0.000 0.000 0.263 42 E C -2.598 174.126 176.600 0.206 0.000 0.950 42 E CA -2.794 53.717 56.400 0.185 0.000 0.827 42 E CB 2.041 31.846 29.700 0.175 0.000 1.220 42 E HN 0.113 nan 8.360 nan 0.000 0.411 43 P HA -0.027 nan 4.420 nan 0.000 0.271 43 P C 0.607 177.970 177.300 0.106 0.000 1.226 43 P CA -0.356 62.793 63.100 0.081 0.000 0.765 43 P CB 0.768 32.501 31.700 0.054 0.000 0.835 44 I N 4.503 125.090 120.570 0.029 0.000 2.121 44 I HA -0.288 3.882 4.170 0.000 0.000 0.243 44 I C 2.140 178.321 176.117 0.108 0.000 1.047 44 I CA 1.882 63.220 61.300 0.063 0.000 1.308 44 I CB -1.100 36.866 38.000 -0.057 0.000 1.015 44 I HN 0.505 nan 8.210 nan 0.000 0.410 45 E N 0.155 120.395 120.200 0.066 0.000 2.444 45 E HA -0.193 4.157 4.350 0.000 0.000 0.204 45 E C 1.612 178.265 176.600 0.088 0.000 1.049 45 E CA 1.417 57.857 56.400 0.067 0.000 0.872 45 E CB -0.774 28.953 29.700 0.046 0.000 0.791 45 E HN 0.685 nan 8.360 nan 0.000 0.548 46 S N -0.141 115.632 115.700 0.122 0.000 2.559 46 S HA 0.209 4.679 4.470 0.000 0.000 0.226 46 S C 0.639 175.335 174.600 0.160 0.000 1.000 46 S CA -0.668 57.612 58.200 0.134 0.000 0.948 46 S CB 0.146 63.437 63.200 0.151 0.000 0.870 46 S HN 0.043 nan 8.310 nan 0.000 0.497 47 I N 2.231 122.895 120.570 0.157 0.000 2.437 47 I HA 0.661 4.831 4.170 0.000 0.000 0.298 47 I C 0.227 176.386 176.117 0.071 0.000 0.984 47 I CA -1.439 59.924 61.300 0.104 0.000 1.214 47 I CB 0.717 38.787 38.000 0.116 0.000 1.365 47 I HN 0.201 nan 8.210 nan 0.000 0.469 48 A N 6.992 129.828 122.820 0.026 0.000 2.273 48 A HA 0.696 5.016 4.320 0.000 0.000 0.320 48 A C -0.414 177.141 177.584 -0.049 0.000 1.358 48 A CA -0.379 51.664 52.037 0.010 0.000 0.910 48 A CB -0.179 18.833 19.000 0.020 0.000 1.159 48 A HN 0.485 nan 8.150 nan 0.000 0.526 49 I N 1.998 122.517 120.570 -0.086 0.000 2.385 49 I HA 0.351 4.521 4.170 0.000 0.000 0.294 49 I C 0.233 176.286 176.117 -0.106 0.000 0.988 49 I CA -0.169 60.976 61.300 -0.257 0.000 1.265 49 I CB 1.269 39.060 38.000 -0.349 0.000 1.388 49 I HN 0.703 nan 8.210 nan 0.000 0.480 50 H N 5.431 124.373 119.070 -0.213 0.000 2.646 50 H HA 0.611 5.167 4.556 0.000 0.000 0.328 50 H C -0.869 174.394 175.328 -0.107 0.000 0.998 50 H CA -0.805 55.179 56.048 -0.106 0.000 1.225 50 H CB 0.947 30.687 29.762 -0.036 0.000 1.457 50 H HN 0.590 nan 8.280 nan 0.000 0.505 51 R N 4.112 124.419 120.500 -0.321 0.000 2.494 51 R HA 0.718 5.058 4.340 0.000 0.000 0.305 51 R C -1.442 174.544 176.300 -0.523 0.000 0.959 51 R CA -0.746 55.145 56.100 -0.348 0.000 0.864 51 R CB 1.157 31.332 30.300 -0.209 0.000 1.159 51 R HN 0.701 nan 8.270 nan 0.000 0.446 52 A N 3.714 126.288 122.820 -0.410 0.000 3.258 52 A HA 0.532 4.852 4.320 0.000 0.000 0.318 52 A C 0.542 178.043 177.584 -0.138 0.000 0.990 52 A CA 0.030 51.864 52.037 -0.337 0.000 0.885 52 A CB 0.291 19.066 19.000 -0.375 0.000 1.090 52 A HN 1.180 nan 8.150 nan 0.000 0.479 53 G N 0.803 109.525 108.800 -0.130 0.000 2.536 53 G HA2 -0.292 3.668 3.960 0.000 0.000 0.277 53 G HA3 -0.292 3.668 3.960 0.000 0.000 0.277 53 G C 0.847 175.729 174.900 -0.030 0.000 1.155 53 G CA 0.443 45.489 45.100 -0.090 0.000 0.960 53 G HN 0.439 nan 8.290 nan 0.000 0.544 54 E N 0.565 120.771 120.200 0.010 0.000 2.427 54 E HA 0.205 4.555 4.350 0.000 0.000 0.196 54 E C 0.835 177.467 176.600 0.052 0.000 1.028 54 E CA 0.138 56.567 56.400 0.048 0.000 0.864 54 E CB -0.055 29.688 29.700 0.072 0.000 0.813 54 E HN 0.326 nan 8.360 nan 0.000 0.514 55 F N 0.323 120.202 119.950 -0.118 0.000 2.397 55 F HA 0.309 4.836 4.527 0.000 0.000 0.331 55 F C -0.312 175.385 175.800 -0.173 0.000 1.090 55 F CA -0.097 57.823 58.000 -0.133 0.000 1.065 55 F CB 1.238 40.164 39.000 -0.124 0.000 1.184 55 F HN -0.348 nan 8.300 nan 0.000 0.499 56 T N 4.858 119.083 114.554 -0.549 0.000 3.032 56 T HA 0.236 4.586 4.350 0.000 0.000 0.312 56 T C -1.453 172.907 174.700 -0.566 0.000 1.078 56 T CA -0.711 61.138 62.100 -0.419 0.000 1.028 56 T CB 1.630 70.261 68.868 -0.395 0.000 1.091 56 T HN 0.701 nan 8.240 nan 0.000 0.457 57 Q N 2.193 121.809 119.800 -0.306 0.000 2.337 57 Q HA 0.658 4.998 4.340 0.000 0.000 0.266 57 Q C -1.720 174.112 176.000 -0.281 0.000 1.023 57 Q CA -0.826 54.881 55.803 -0.160 0.000 0.829 57 Q CB 1.076 29.899 28.738 0.143 0.000 1.306 57 Q HN 0.632 nan 8.270 nan 0.000 0.449 58 F N 2.383 122.218 119.950 -0.192 0.000 2.427 58 F HA 0.456 4.983 4.527 0.000 0.000 0.348 58 F C 0.103 175.727 175.800 -0.293 0.000 1.125 58 F CA -0.903 56.904 58.000 -0.322 0.000 0.989 58 F CB 1.531 40.170 39.000 -0.603 0.000 1.165 58 F HN 0.400 nan 8.300 nan 0.000 0.442 59 R N 3.443 123.921 120.500 -0.036 0.000 2.229 59 R HA 0.522 4.862 4.340 0.000 0.000 0.328 59 R C -1.198 175.137 176.300 0.058 0.000 1.009 59 R CA -0.234 55.918 56.100 0.086 0.000 0.864 59 R CB 0.513 30.863 30.300 0.084 0.000 1.085 59 R HN 0.471 nan 8.270 nan 0.000 0.453 60 F N 0.935 121.047 119.950 0.271 0.000 2.380 60 F HA 0.252 4.779 4.527 0.000 0.000 0.319 60 F C 1.672 177.581 175.800 0.182 0.000 1.113 60 F CA -0.160 57.992 58.000 0.253 0.000 1.056 60 F CB 1.567 40.756 39.000 0.314 0.000 1.289 60 F HN 0.556 nan 8.300 nan 0.000 0.515 61 S N -0.240 115.703 115.700 0.405 0.000 2.345 61 S HA -0.043 4.427 4.470 0.000 0.000 0.219 61 S C 0.520 175.234 174.600 0.189 0.000 1.031 61 S CA 0.693 59.037 58.200 0.240 0.000 0.984 61 S CB -0.167 63.161 63.200 0.213 0.000 0.874 61 S HN 0.530 nan 8.310 nan 0.000 0.451 62 R N 1.441 122.051 120.500 0.183 0.000 2.637 62 R HA 0.496 4.836 4.340 0.000 0.000 0.291 62 R C -1.528 174.810 176.300 0.063 0.000 0.963 62 R CA -0.795 55.366 56.100 0.101 0.000 0.901 62 R CB 0.852 31.187 30.300 0.058 0.000 1.160 62 R HN -0.140 nan 8.270 nan 0.000 0.457 63 K N 1.664 122.081 120.400 0.028 0.000 2.440 63 K HA -0.022 4.298 4.320 0.000 0.000 0.275 63 K C 0.266 176.788 176.600 -0.129 0.000 1.082 63 K CA 0.124 56.398 56.287 -0.021 0.000 1.135 63 K CB 0.660 33.142 32.500 -0.030 0.000 0.864 63 K HN 0.411 nan 8.250 nan 0.000 0.479 64 V N 3.579 123.335 119.914 -0.262 0.000 3.483 64 V HA 0.132 4.252 4.120 0.000 0.000 0.301 64 V C 0.020 175.701 176.094 -0.687 0.000 1.389 64 V CA -0.116 61.896 62.300 -0.480 0.000 1.101 64 V CB -0.447 30.958 31.823 -0.695 0.000 0.971 64 V HN 0.665 nan 8.190 nan 0.000 0.434 65 R N 0.607 120.786 120.500 -0.535 0.000 3.207 65 R HA 0.249 4.589 4.340 0.000 0.000 0.238 65 R C -2.793 173.339 176.300 -0.280 0.000 1.724 65 R CA -0.420 55.362 56.100 -0.531 0.000 1.079 65 R CB 1.396 31.194 30.300 -0.836 0.000 1.503 65 R HN 0.010 nan 8.270 nan 0.000 0.471 66 P HA 0.042 nan 4.420 nan 0.000 0.255 66 P C 0.247 177.490 177.300 -0.095 0.000 1.248 66 P CA 0.214 63.245 63.100 -0.115 0.000 0.807 66 P CB 0.394 32.039 31.700 -0.092 0.000 1.150 67 D N -0.140 120.183 120.400 -0.128 0.000 2.264 67 D HA -0.069 4.571 4.640 0.000 0.000 0.208 67 D C 0.704 176.953 176.300 -0.084 0.000 0.966 67 D CA 0.945 54.883 54.000 -0.104 0.000 0.864 67 D CB -0.591 40.134 40.800 -0.125 0.000 0.933 67 D HN 0.141 nan 8.370 nan 0.000 0.499 68 L N -2.754 118.416 121.223 -0.088 0.000 2.235 68 L HA 0.735 5.075 4.340 0.000 0.000 0.260 68 L C 0.098 176.960 176.870 -0.012 0.000 1.025 68 L CA -1.154 53.657 54.840 -0.048 0.000 0.836 68 L CB 0.775 42.801 42.059 -0.054 0.000 1.395 68 L HN -0.197 nan 8.230 nan 0.000 0.443 69 T N -1.507 113.053 114.554 0.011 0.000 2.950 69 T HA 0.809 5.159 4.350 0.000 0.000 0.288 69 T C -0.216 174.522 174.700 0.064 0.000 1.035 69 T CA -0.168 61.953 62.100 0.035 0.000 1.028 69 T CB 1.304 70.192 68.868 0.034 0.000 1.109 69 T HN 1.048 nan 8.240 nan 0.000 0.514 70 G N 3.070 111.917 108.800 0.077 0.000 2.372 70 G HA2 0.606 4.566 3.960 0.000 0.000 0.323 70 G HA3 0.606 4.566 3.960 0.000 0.000 0.323 70 G C -0.234 174.731 174.900 0.108 0.000 1.152 70 G CA -0.883 44.281 45.100 0.107 0.000 0.906 70 G HN 0.918 nan 8.290 nan 0.000 0.460 71 M N 1.325 121.008 119.600 0.139 0.000 2.753 71 M HA 0.663 5.144 4.480 0.000 0.000 0.299 71 M C -0.407 175.973 176.300 0.132 0.000 1.219 71 M CA -1.134 54.250 55.300 0.140 0.000 0.900 71 M CB 1.598 34.309 32.600 0.184 0.000 1.628 71 M HN 0.098 nan 8.290 nan 0.000 0.502 72 V N 2.080 122.058 119.914 0.107 0.000 2.555 72 V HA 0.222 4.342 4.120 0.000 0.000 0.286 72 V C -0.184 175.969 176.094 0.098 0.000 1.044 72 V CA -0.362 61.989 62.300 0.084 0.000 1.026 72 V CB 0.949 32.803 31.823 0.051 0.000 0.981 72 V HN 0.608 nan 8.190 nan 0.000 0.480 73 L N 5.789 127.066 121.223 0.090 0.000 2.318 73 L HA 0.511 4.851 4.340 0.000 0.000 0.277 73 L C 0.361 177.263 176.870 0.053 0.000 1.008 73 L CA -0.376 54.518 54.840 0.090 0.000 0.846 73 L CB 1.037 43.161 42.059 0.109 0.000 1.220 73 L HN 0.747 nan 8.230 nan 0.000 0.423 74 E N 2.929 123.165 120.200 0.060 0.000 2.359 74 E HA 0.057 4.408 4.350 0.000 0.000 0.255 74 E C -0.126 176.453 176.600 -0.036 0.000 1.191 74 E CA -0.530 55.890 56.400 0.033 0.000 0.952 74 E CB 1.083 30.835 29.700 0.088 0.000 1.152 74 E HN 0.551 nan 8.360 nan 0.000 0.496 75 E N -0.454 119.711 120.200 -0.059 0.000 2.418 75 E HA 0.029 4.379 4.350 0.000 0.000 0.197 75 E C 0.339 176.857 176.600 -0.136 0.000 1.026 75 E CA 0.583 56.911 56.400 -0.120 0.000 0.862 75 E CB 0.294 29.937 29.700 -0.095 0.000 0.799 75 E HN 0.560 nan 8.360 nan 0.000 0.518 76 G N -1.160 107.585 108.800 -0.091 0.000 2.324 76 G HA2 0.147 4.107 3.960 0.000 0.000 0.293 76 G HA3 0.147 4.107 3.960 0.000 0.000 0.293 76 G C -0.823 174.023 174.900 -0.090 0.000 1.297 76 G CA -0.560 44.476 45.100 -0.106 0.000 0.853 76 G HN 0.206 nan 8.290 nan 0.000 0.535 77 C N -0.885 118.331 119.300 -0.141 0.000 2.484 77 C HA 1.000 5.460 4.460 0.000 0.000 0.409 77 C C -2.172 172.707 174.990 -0.184 0.000 1.434 77 C CA -1.805 57.078 59.018 -0.226 0.000 1.913 77 C CB 1.794 29.210 27.740 -0.540 0.000 2.028 77 C HN 0.775 nan 8.230 nan 0.000 0.516 78 P HA 0.221 nan 4.420 nan 0.000 0.282 78 P C -0.622 176.604 177.300 -0.124 0.000 1.249 78 P CA 0.198 63.219 63.100 -0.131 0.000 0.806 78 P CB 0.462 32.109 31.700 -0.089 0.000 0.984 79 E N 0.888 121.039 120.200 -0.082 0.000 2.452 79 E HA 0.130 4.480 4.350 0.000 0.000 0.261 79 E C 1.157 177.721 176.600 -0.060 0.000 0.987 79 E CA 1.414 57.775 56.400 -0.065 0.000 0.926 79 E CB -0.228 29.444 29.700 -0.048 0.000 0.934 79 E HN 0.834 nan 8.360 nan 0.000 0.452 80 G N 2.613 111.381 108.800 -0.053 0.000 2.225 80 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 80 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 80 G C 0.372 175.245 174.900 -0.046 0.000 0.988 80 G CA 0.164 45.240 45.100 -0.040 0.000 0.625 80 G HN 0.520 nan 8.290 nan 0.000 0.527 81 V N 1.089 120.956 119.914 -0.078 0.000 2.843 81 V HA 0.391 4.511 4.120 0.000 0.000 0.305 81 V C 1.082 177.135 176.094 -0.068 0.000 1.065 81 V CA -0.038 62.208 62.300 -0.090 0.000 1.116 81 V CB 1.743 33.439 31.823 -0.212 0.000 0.968 81 V HN 0.331 nan 8.190 nan 0.000 0.487 82 V N 3.944 123.841 119.914 -0.029 0.000 2.370 82 V HA 0.311 4.432 4.120 0.000 0.000 0.279 82 V C 0.193 176.298 176.094 0.018 0.000 1.029 82 V CA -0.369 61.928 62.300 -0.006 0.000 0.870 82 V CB 1.073 32.901 31.823 0.009 0.000 0.984 82 V HN 1.020 nan 8.190 nan 0.000 0.451 83 C N 2.857 122.167 119.300 0.018 0.000 2.451 83 C HA 0.761 5.222 4.460 0.000 0.000 0.391 83 C C 0.650 175.647 174.990 0.011 0.000 1.286 83 C CA -0.364 58.693 59.018 0.064 0.000 1.935 83 C CB 2.014 29.803 27.740 0.081 0.000 2.188 83 C HN 0.821 nan 8.230 nan 0.000 0.523 84 S N 0.523 116.217 115.700 -0.011 0.000 2.532 84 S HA 0.616 5.086 4.470 0.000 0.000 0.299 84 S C -1.059 173.383 174.600 -0.262 0.000 1.105 84 S CA -0.281 57.858 58.200 -0.103 0.000 1.018 84 S CB 0.852 64.030 63.200 -0.036 0.000 1.021 84 S HN 0.418 nan 8.310 nan 0.000 0.483 85 I N 3.229 123.561 120.570 -0.396 0.000 2.325 85 I HA 0.241 4.412 4.170 0.000 0.000 0.291 85 I C -0.414 175.500 176.117 -0.339 0.000 1.019 85 I CA -0.369 60.601 61.300 -0.551 0.000 1.302 85 I CB 0.422 38.023 38.000 -0.665 0.000 1.401 85 I HN 0.381 nan 8.210 nan 0.000 0.485 86 L N 8.243 129.258 121.223 -0.346 0.000 2.387 86 L HA 0.302 4.642 4.340 0.000 0.000 0.267 86 L C 0.076 176.845 176.870 -0.169 0.000 1.197 86 L CA 0.251 54.854 54.840 -0.396 0.000 1.070 86 L CB -0.937 40.746 42.059 -0.626 0.000 1.349 86 L HN 0.408 nan 8.230 nan 0.000 0.422 87 I N 2.335 122.855 120.570 -0.083 0.000 2.312 87 I HA 0.153 4.323 4.170 0.000 0.000 0.291 87 I C 0.627 176.689 176.117 -0.090 0.000 1.031 87 I CA -0.319 60.891 61.300 -0.150 0.000 1.293 87 I CB 0.610 38.526 38.000 -0.140 0.000 1.403 87 I HN 0.381 nan 8.210 nan 0.000 0.484 88 K N 5.804 125.949 120.400 -0.426 0.000 2.143 88 K HA 0.469 4.789 4.320 0.000 0.000 0.272 88 K C -0.219 176.295 176.600 -0.143 0.000 1.001 88 K CA -0.718 55.289 56.287 -0.468 0.000 0.915 88 K CB 0.942 32.736 32.500 -1.176 0.000 1.047 88 K HN 0.392 nan 8.250 nan 0.000 0.458 89 R N 1.154 121.721 120.500 0.112 0.000 2.797 89 R HA 0.184 4.524 4.340 0.000 0.000 0.251 89 R C 0.064 176.617 176.300 0.421 0.000 1.107 89 R CA -0.606 55.670 56.100 0.292 0.000 1.084 89 R CB 0.676 31.061 30.300 0.140 0.000 1.205 89 R HN 0.656 nan 8.270 nan 0.000 0.515 90 D N -0.331 120.260 120.400 0.319 0.000 2.348 90 D HA 0.037 4.677 4.640 0.000 0.000 0.211 90 D C 0.500 176.886 176.300 0.142 0.000 0.998 90 D CA 0.780 54.916 54.000 0.226 0.000 0.873 90 D CB 0.371 41.235 40.800 0.105 0.000 0.925 90 D HN 0.244 nan 8.370 nan 0.000 0.524 91 S N -0.617 115.155 115.700 0.120 0.000 2.631 91 S HA 0.313 4.783 4.470 0.000 0.000 0.217 91 S C 1.553 176.182 174.600 0.047 0.000 0.958 91 S CA 0.419 58.660 58.200 0.069 0.000 0.920 91 S CB 0.685 63.916 63.200 0.052 0.000 0.776 91 S HN 0.464 nan 8.310 nan 0.000 0.517 92 G N 2.059 110.896 108.800 0.061 0.000 3.642 92 G HA2 -0.234 3.726 3.960 0.000 0.000 0.205 92 G HA3 -0.234 3.726 3.960 0.000 0.000 0.205 92 G C -0.362 174.510 174.900 -0.046 0.000 1.526 92 G CA -0.431 44.673 45.100 0.007 0.000 1.097 92 G HN 0.550 nan 8.290 nan 0.000 0.596 93 E N 1.682 121.855 120.200 -0.045 0.000 3.231 93 E HA 0.153 4.503 4.350 0.000 0.000 0.271 93 E C -0.578 175.936 176.600 -0.145 0.000 0.877 93 E CA 0.325 56.675 56.400 -0.084 0.000 0.973 93 E CB 0.508 30.190 29.700 -0.029 0.000 0.922 93 E HN 0.256 nan 8.360 nan 0.000 0.532 94 L N 3.815 124.885 121.223 -0.256 0.000 2.282 94 L HA 0.322 4.663 4.340 0.000 0.000 0.288 94 L C -0.573 176.214 176.870 -0.138 0.000 1.033 94 L CA -0.241 54.339 54.840 -0.434 0.000 0.807 94 L CB 1.232 42.738 42.059 -0.921 0.000 1.209 94 L HN 0.459 nan 8.230 nan 0.000 0.423 95 L N 6.396 127.658 121.223 0.065 0.000 2.490 95 L HA 0.403 4.743 4.340 0.000 0.000 0.256 95 L C -2.295 174.674 176.870 0.165 0.000 1.089 95 L CA -0.838 54.065 54.840 0.105 0.000 0.916 95 L CB 1.722 43.799 42.059 0.029 0.000 1.188 95 L HN 0.399 nan 8.230 nan 0.000 0.476 96 P HA 0.206 nan 4.420 nan 0.000 0.284 96 P C -0.614 176.692 177.300 0.010 0.000 1.343 96 P CA -0.167 62.987 63.100 0.091 0.000 0.826 96 P CB 0.801 32.582 31.700 0.134 0.000 0.956 97 L N 3.182 124.368 121.223 -0.062 0.000 2.290 97 L HA 0.454 4.794 4.340 0.000 0.000 0.284 97 L C 1.085 177.898 176.870 -0.096 0.000 1.078 97 L CA -0.734 54.060 54.840 -0.077 0.000 0.815 97 L CB 1.065 43.054 42.059 -0.117 0.000 1.162 97 L HN 0.338 nan 8.230 nan 0.000 0.435 98 A N 4.270 127.060 122.820 -0.050 0.000 2.388 98 A HA 0.651 4.971 4.320 0.000 0.000 0.257 98 A C -0.203 177.355 177.584 -0.043 0.000 1.095 98 A CA -0.352 51.663 52.037 -0.036 0.000 0.791 98 A CB 0.768 19.764 19.000 -0.007 0.000 1.029 98 A HN 0.585 nan 8.150 nan 0.000 0.489 99 V N -0.257 119.636 119.914 -0.035 0.000 3.147 99 V HA 0.895 5.015 4.120 0.000 0.000 0.306 99 V C -0.654 175.447 176.094 0.011 0.000 1.209 99 V CA -1.137 61.158 62.300 -0.007 0.000 1.023 99 V CB 1.731 33.559 31.823 0.009 0.000 1.059 99 V HN 1.147 nan 8.190 nan 0.000 0.435 100 R N 2.732 123.243 120.500 0.018 0.000 2.599 100 R HA 0.784 5.124 4.340 0.000 0.000 0.295 100 R C -0.821 175.487 176.300 0.013 0.000 0.963 100 R CA -0.595 55.509 56.100 0.006 0.000 0.883 100 R CB 1.759 32.059 30.300 0.000 0.000 1.171 100 R HN 0.796 nan 8.270 nan 0.000 0.450 101 M N 3.000 122.595 119.600 -0.008 0.000 2.233 101 M HA 0.455 4.935 4.480 0.000 0.000 0.355 101 M C 0.467 176.750 176.300 -0.028 0.000 1.191 101 M CA -0.448 54.843 55.300 -0.015 0.000 1.101 101 M CB 1.098 33.672 32.600 -0.044 0.000 1.592 101 M HN 0.895 nan 8.290 nan 0.000 0.461 102 G N 1.139 109.924 108.800 -0.025 0.000 3.262 102 G HA2 0.804 4.764 3.960 0.000 0.000 0.229 102 G HA3 0.804 4.764 3.960 0.000 0.000 0.229 102 G C -1.016 173.858 174.900 -0.044 0.000 1.280 102 G CA -0.515 44.566 45.100 -0.031 0.000 0.951 102 G HN 0.837 nan 8.290 nan 0.000 0.589 103 A N -0.907 121.885 122.820 -0.046 0.000 2.346 103 A HA 0.593 4.913 4.320 0.000 0.000 0.252 103 A C 0.205 177.742 177.584 -0.078 0.000 1.089 103 A CA -0.216 51.786 52.037 -0.059 0.000 0.797 103 A CB 0.048 19.014 19.000 -0.057 0.000 1.047 103 A HN 0.520 nan 8.150 nan 0.000 0.494 104 I N -0.043 120.472 120.570 -0.092 0.000 2.764 104 I HA 0.513 4.684 4.170 0.000 0.000 0.294 104 I C 0.650 176.634 176.117 -0.221 0.000 1.045 104 I CA 0.708 61.929 61.300 -0.133 0.000 1.340 104 I CB 1.398 39.347 38.000 -0.085 0.000 1.436 104 I HN 0.900 nan 8.210 nan 0.000 0.567 105 A N 3.430 126.014 122.820 -0.393 0.000 2.456 105 A HA 0.646 4.966 4.320 0.000 0.000 0.294 105 A C -1.260 176.049 177.584 -0.458 0.000 1.057 105 A CA -0.360 51.466 52.037 -0.352 0.000 0.623 105 A CB 1.331 20.222 19.000 -0.182 0.000 1.338 105 A HN 0.582 nan 8.150 nan 0.000 0.464 106 S N -0.114 115.434 115.700 -0.254 0.000 2.566 106 S HA 0.719 5.190 4.470 0.000 0.000 0.273 106 S C -0.617 173.940 174.600 -0.072 0.000 1.157 106 S CA 0.185 58.291 58.200 -0.157 0.000 0.938 106 S CB 0.850 63.976 63.200 -0.123 0.000 1.087 106 S HN 2.151 nan 8.310 nan 0.000 0.474 107 M N 1.906 121.483 119.600 -0.038 0.000 2.716 107 M HA 0.783 5.264 4.480 0.000 0.000 0.278 107 M C -2.057 174.234 176.300 -0.015 0.000 1.281 107 M CA -0.870 54.414 55.300 -0.027 0.000 0.814 107 M CB 1.965 34.549 32.600 -0.027 0.000 1.719 107 M HN 0.419 nan 8.290 nan 0.000 0.457 108 K N 2.018 122.411 120.400 -0.012 0.000 2.423 108 K HA 0.322 4.642 4.320 0.000 0.000 0.234 108 K C 0.277 176.870 176.600 -0.012 0.000 1.051 108 K CA -0.513 55.766 56.287 -0.012 0.000 1.021 108 K CB -0.235 32.259 32.500 -0.010 0.000 1.474 108 K HN 0.731 nan 8.250 nan 0.000 0.474 109 I N -1.790 118.771 120.570 -0.015 0.000 2.142 109 I HA -0.231 3.939 4.170 0.000 0.000 0.240 109 I C 1.516 177.628 176.117 -0.008 0.000 1.078 109 I CA 1.477 62.772 61.300 -0.009 0.000 1.343 109 I CB -0.376 37.621 38.000 -0.004 0.000 1.046 109 I HN 0.494 nan 8.210 nan 0.000 0.405 110 Q N 0.087 119.876 119.800 -0.019 0.000 2.006 110 Q HA 0.386 4.727 4.340 0.000 0.000 0.158 110 Q C 1.704 177.695 176.000 -0.016 0.000 0.530 110 Q CA 1.215 57.010 55.803 -0.012 0.000 0.784 110 Q CB -0.617 28.118 28.738 -0.006 0.000 1.031 110 Q HN 0.353 nan 8.270 nan 0.000 0.368 111 G N 1.557 110.343 108.800 -0.025 0.000 2.752 111 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 111 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 111 G C 0.788 175.672 174.900 -0.026 0.000 1.392 111 G CA 0.216 45.302 45.100 -0.024 0.000 0.873 111 G HN 0.193 nan 8.290 nan 0.000 0.586 112 R N -0.923 119.554 120.500 -0.038 0.000 2.519 112 R HA 0.446 4.786 4.340 0.000 0.000 0.244 112 R C -0.727 175.556 176.300 -0.028 0.000 1.241 112 R CA -0.809 55.273 56.100 -0.031 0.000 1.120 112 R CB 0.119 30.399 30.300 -0.033 0.000 1.333 112 R HN 0.199 nan 8.270 nan 0.000 0.587 113 L N 1.674 122.887 121.223 -0.017 0.000 2.281 113 L HA 0.210 4.550 4.340 0.000 0.000 0.285 113 L C -0.482 176.391 176.870 0.005 0.000 1.074 113 L CA 0.003 54.842 54.840 -0.003 0.000 0.817 113 L CB 1.303 43.367 42.059 0.008 0.000 1.168 113 L HN 0.313 nan 8.230 nan 0.000 0.434 114 V N 1.811 121.731 119.914 0.010 0.000 2.628 114 V HA 0.629 4.750 4.120 0.000 0.000 0.306 114 V C -0.791 175.349 176.094 0.076 0.000 1.045 114 V CA -0.543 61.773 62.300 0.027 0.000 0.905 114 V CB 1.619 33.439 31.823 -0.005 0.000 0.997 114 V HN 0.796 nan 8.190 nan 0.000 0.436 115 H N 2.357 121.412 119.070 -0.026 0.000 2.690 115 H HA 0.917 5.473 4.556 0.000 0.000 0.368 115 H C -0.166 175.139 175.328 -0.038 0.000 1.150 115 H CA 0.319 56.348 56.048 -0.032 0.000 1.174 115 H CB 1.995 31.739 29.762 -0.031 0.000 1.684 115 H HN 1.349 nan 8.280 nan 0.000 0.538 116 G N 2.312 111.222 108.800 0.182 0.000 2.321 116 G HA2 0.079 4.040 3.960 0.000 0.000 0.296 116 G HA3 0.079 4.040 3.960 0.000 0.000 0.296 116 G C -1.546 173.345 174.900 -0.014 0.000 1.287 116 G CA -0.896 44.266 45.100 0.104 0.000 0.846 116 G HN 0.641 nan 8.290 nan 0.000 0.508 117 Q N 0.704 120.466 119.800 -0.063 0.000 2.314 117 Q HA 0.528 4.868 4.340 0.000 0.000 0.257 117 Q C 0.693 176.648 176.000 -0.074 0.000 0.975 117 Q CA -0.269 55.484 55.803 -0.083 0.000 0.933 117 Q CB 0.532 29.206 28.738 -0.106 0.000 1.195 117 Q HN 0.790 nan 8.270 nan 0.000 0.426 118 S N 2.318 117.983 115.700 -0.058 0.000 2.593 118 S HA 0.783 5.253 4.470 0.000 0.000 0.269 118 S C 0.254 174.856 174.600 0.003 0.000 1.334 118 S CA -0.183 58.003 58.200 -0.023 0.000 1.015 118 S CB 1.573 64.754 63.200 -0.031 0.000 0.912 118 S HN 0.735 nan 8.310 nan 0.000 0.541 119 G N -0.160 108.668 108.800 0.047 0.000 2.692 119 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 119 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 119 G C -1.713 173.228 174.900 0.069 0.000 1.423 119 G CA -0.964 44.180 45.100 0.073 0.000 0.843 119 G HN 0.792 nan 8.290 nan 0.000 0.486 120 M N 0.977 120.608 119.600 0.052 0.000 2.253 120 M HA 0.614 5.094 4.480 0.000 0.000 0.314 120 M C -1.483 174.836 176.300 0.032 0.000 1.019 120 M CA -0.785 54.538 55.300 0.038 0.000 0.932 120 M CB 1.802 34.415 32.600 0.022 0.000 1.606 120 M HN 0.349 nan 8.290 nan 0.000 0.430 121 L N 4.926 126.166 121.223 0.028 0.000 2.312 121 L HA 0.340 4.680 4.340 0.000 0.000 0.281 121 L C -0.736 176.138 176.870 0.006 0.000 1.070 121 L CA -0.246 54.601 54.840 0.012 0.000 0.805 121 L CB 1.299 43.363 42.059 0.009 0.000 1.174 121 L HN 0.584 nan 8.230 nan 0.000 0.434 122 L N 3.795 125.017 121.223 -0.002 0.000 2.657 122 L HA 0.414 4.754 4.340 0.000 0.000 0.239 122 L C 0.074 176.945 176.870 0.002 0.000 1.215 122 L CA -0.165 54.675 54.840 0.001 0.000 1.161 122 L CB -1.103 40.957 42.059 0.002 0.000 1.436 122 L HN 0.626 nan 8.230 nan 0.000 0.414 123 T N -2.891 111.665 114.554 0.003 0.000 2.887 123 T HA 0.743 5.094 4.350 0.000 0.000 0.292 123 T C 0.959 175.663 174.700 0.007 0.000 1.087 123 T CA -0.339 61.764 62.100 0.005 0.000 1.009 123 T CB 1.661 70.531 68.868 0.003 0.000 1.203 123 T HN 0.380 nan 8.240 nan 0.000 0.518 124 G N 0.711 109.516 108.800 0.008 0.000 3.208 124 G HA2 0.167 4.127 3.960 0.000 0.000 1.016 124 G HA3 0.167 4.127 3.960 0.000 0.000 1.016 124 G C 0.458 175.364 174.900 0.009 0.000 1.026 124 G CA 0.389 45.494 45.100 0.008 0.000 0.854 124 G HN 1.573 nan 8.290 nan 0.000 1.121 125 A N -0.115 122.710 122.820 0.010 0.000 3.248 125 A HA 0.686 5.006 4.320 0.000 0.000 0.315 125 A C 0.124 177.716 177.584 0.013 0.000 0.974 125 A CA -0.058 51.986 52.037 0.011 0.000 0.939 125 A CB 0.132 19.138 19.000 0.010 0.000 1.061 125 A HN 0.730 nan 8.150 nan 0.000 0.481 126 N N -1.393 117.316 118.700 0.014 0.000 3.405 126 N HA 0.634 5.374 4.740 0.000 0.000 0.292 126 N C -0.805 174.716 175.510 0.019 0.000 1.456 126 N CA -0.145 52.916 53.050 0.018 0.000 0.861 126 N CB 0.819 39.316 38.487 0.017 0.000 1.643 126 N HN 0.548 nan 8.380 nan 0.000 0.474 127 A N -0.072 122.763 122.820 0.024 0.000 2.387 127 A HA 0.898 5.218 4.320 0.000 0.000 0.303 127 A C -0.886 176.713 177.584 0.025 0.000 1.145 127 A CA -0.221 51.831 52.037 0.025 0.000 0.801 127 A CB 1.612 20.630 19.000 0.031 0.000 1.342 127 A HN 0.688 nan 8.150 nan 0.000 0.440 128 K N -1.129 119.286 120.400 0.025 0.000 2.454 128 K HA 0.507 4.827 4.320 0.000 0.000 0.279 128 K C 1.077 177.692 176.600 0.026 0.000 1.020 128 K CA 0.025 56.327 56.287 0.024 0.000 0.850 128 K CB 0.176 32.688 32.500 0.020 0.000 1.529 128 K HN 1.198 nan 8.250 nan 0.000 0.390 129 G N 0.850 109.664 108.800 0.023 0.000 2.900 129 G HA2 -0.280 3.680 3.960 0.000 0.000 0.255 129 G HA3 -0.280 3.680 3.960 0.000 0.000 0.255 129 G C 0.195 175.110 174.900 0.026 0.000 1.105 129 G CA 1.991 47.104 45.100 0.023 0.000 0.735 129 G HN 0.405 nan 8.290 nan 0.000 0.652 130 M N -0.097 119.517 119.600 0.024 0.000 2.224 130 M HA 0.534 5.015 4.480 0.000 0.000 0.281 130 M C -1.417 174.896 176.300 0.022 0.000 1.025 130 M CA -0.364 54.951 55.300 0.025 0.000 0.954 130 M CB 2.928 35.542 32.600 0.023 0.000 1.639 130 M HN 0.136 nan 8.290 nan 0.000 0.461 131 D N 0.651 121.065 120.400 0.023 0.000 3.374 131 D HA 0.502 5.142 4.640 0.000 0.000 0.259 131 D C -0.070 176.239 176.300 0.015 0.000 1.376 131 D CA -0.461 53.550 54.000 0.019 0.000 1.030 131 D CB 0.724 41.536 40.800 0.019 0.000 1.281 131 D HN 0.329 nan 8.370 nan 0.000 0.637 132 L N -0.066 121.164 121.223 0.012 0.000 2.616 132 L HA 0.500 4.840 4.340 0.000 0.000 0.229 132 L C 0.971 177.842 176.870 0.002 0.000 1.110 132 L CA 0.486 55.330 54.840 0.007 0.000 0.884 132 L CB -0.107 41.958 42.059 0.009 0.000 1.115 132 L HN 0.373 nan 8.230 nan 0.000 0.481 133 G N -1.363 107.440 108.800 0.006 0.000 3.257 133 G HA2 0.479 4.439 3.960 0.000 0.000 0.205 133 G HA3 0.479 4.439 3.960 0.000 0.000 0.205 133 G C -0.595 174.303 174.900 -0.004 0.000 1.234 133 G CA 0.215 45.315 45.100 -0.001 0.000 0.918 133 G HN 0.072 nan 8.290 nan 0.000 0.602 134 T N -1.389 113.165 114.554 0.001 0.000 2.868 134 T HA 0.607 4.957 4.350 0.000 0.000 0.292 134 T C -0.534 174.206 174.700 0.066 0.000 1.028 134 T CA -0.230 61.875 62.100 0.008 0.000 1.059 134 T CB 1.456 70.325 68.868 0.001 0.000 0.991 134 T HN 0.278 nan 8.240 nan 0.000 0.531 135 L N 2.227 123.506 121.223 0.094 0.000 2.354 135 L HA 0.484 4.825 4.340 0.000 0.000 0.264 135 L C -1.751 175.214 176.870 0.159 0.000 1.008 135 L CA -2.643 52.266 54.840 0.115 0.000 0.819 135 L CB 1.860 43.993 42.059 0.123 0.000 1.339 135 L HN 0.396 nan 8.230 nan 0.000 0.420 136 P HA -0.134 nan 4.420 nan 0.000 0.217 136 P C 1.098 178.521 177.300 0.205 0.000 1.151 136 P CA 1.424 64.624 63.100 0.167 0.000 0.849 136 P CB 0.305 32.077 31.700 0.119 0.000 0.787 137 G N -1.060 107.855 108.800 0.193 0.000 2.848 137 G HA2 -0.142 3.819 3.960 0.000 0.000 0.208 137 G HA3 -0.142 3.819 3.960 0.000 0.000 0.208 137 G C 0.799 175.923 174.900 0.373 0.000 1.152 137 G CA 0.195 45.423 45.100 0.214 0.000 0.789 137 G HN 0.188 nan 8.290 nan 0.000 0.531 138 D N 0.235 120.872 120.400 0.394 0.000 2.348 138 D HA -0.012 4.628 4.640 0.000 0.000 0.216 138 D C 1.438 178.045 176.300 0.511 0.000 0.970 138 D CA 0.031 54.300 54.000 0.447 0.000 0.889 138 D CB -0.313 40.586 40.800 0.164 0.000 0.912 138 D HN 0.191 nan 8.370 nan 0.000 0.524 139 C N 0.342 119.942 119.300 0.499 0.000 2.568 139 C HA 0.317 4.777 4.460 0.000 0.000 0.401 139 C C 2.082 177.289 174.990 0.361 0.000 1.338 139 C CA 0.731 60.004 59.018 0.425 0.000 1.721 139 C CB -0.276 27.611 27.740 0.244 0.000 2.624 139 C HN 0.688 nan 8.230 nan 0.000 0.614 140 G N 0.701 109.650 108.800 0.248 0.000 2.258 140 G HA2 0.023 3.983 3.960 0.000 0.000 0.233 140 G HA3 0.023 3.983 3.960 0.000 0.000 0.233 140 G C 0.211 175.220 174.900 0.182 0.000 1.006 140 G CA 0.237 45.449 45.100 0.186 0.000 0.620 140 G HN 1.566 nan 8.290 nan 0.000 0.511 141 A N 2.114 125.056 122.820 0.204 0.000 2.407 141 A HA 0.697 5.017 4.320 0.000 0.000 0.248 141 A C -1.328 176.305 177.584 0.081 0.000 1.082 141 A CA -0.407 51.666 52.037 0.060 0.000 0.785 141 A CB 0.491 19.440 19.000 -0.086 0.000 1.020 141 A HN 0.321 nan 8.150 nan 0.000 0.489 142 P HA 0.227 nan 4.420 nan 0.000 0.276 142 P C -1.411 175.864 177.300 -0.043 0.000 1.244 142 P CA 0.103 63.098 63.100 -0.174 0.000 0.801 142 P CB 0.450 31.673 31.700 -0.795 0.000 1.006 143 Y N 0.729 120.895 120.300 -0.223 0.000 2.464 143 Y HA 0.322 4.872 4.550 0.000 0.000 0.326 143 Y C 0.755 176.606 175.900 -0.081 0.000 0.969 143 Y CA -0.877 57.156 58.100 -0.111 0.000 1.270 143 Y CB 1.607 40.039 38.460 -0.047 0.000 1.103 143 Y HN 0.181 nan 8.280 nan 0.000 0.491 144 V N 1.746 121.700 119.914 0.067 0.000 3.093 144 V HA 0.785 4.905 4.120 0.000 0.000 0.320 144 V C -1.118 175.202 176.094 0.376 0.000 1.093 144 V CA -1.100 61.305 62.300 0.174 0.000 1.016 144 V CB 1.932 33.786 31.823 0.051 0.000 1.096 144 V HN 0.661 nan 8.190 nan 0.000 0.452 145 Y N -0.393 120.024 120.300 0.195 0.000 2.604 145 Y HA 0.814 5.365 4.550 0.000 0.000 0.331 145 Y C -1.411 174.484 175.900 -0.008 0.000 1.158 145 Y CA -1.602 56.554 58.100 0.094 0.000 1.056 145 Y CB 1.276 39.755 38.460 0.032 0.000 1.330 145 Y HN 0.639 nan 8.280 nan 0.000 0.457 146 K N 2.872 123.022 120.400 -0.418 0.000 2.211 146 K HA 0.541 4.861 4.320 0.000 0.000 0.275 146 K C -0.370 175.927 176.600 -0.504 0.000 1.024 146 K CA -0.771 55.116 56.287 -0.668 0.000 0.887 146 K CB 2.209 34.202 32.500 -0.846 0.000 1.084 146 K HN 0.836 nan 8.250 nan 0.000 0.463 147 R N 1.324 121.543 120.500 -0.468 0.000 1.634 147 R HA 0.108 4.448 4.340 0.000 0.000 0.119 147 R C 0.915 177.091 176.300 -0.206 0.000 1.930 147 R CA 0.387 56.298 56.100 -0.314 0.000 1.862 147 R CB -0.150 29.977 30.300 -0.288 0.000 1.272 147 R HN 0.812 nan 8.270 nan 0.000 0.535 148 N N 1.033 119.645 118.700 -0.148 0.000 2.020 148 N HA -0.234 4.506 4.740 0.000 0.000 0.191 148 N C 0.929 176.348 175.510 -0.152 0.000 1.089 148 N CA 2.264 55.245 53.050 -0.115 0.000 0.879 148 N CB -0.648 37.794 38.487 -0.075 0.000 1.057 148 N HN 0.532 nan 8.380 nan 0.000 0.428 149 N N -1.527 117.091 118.700 -0.135 0.000 2.171 149 N HA 0.165 4.905 4.740 0.000 0.000 0.212 149 N C -1.120 174.296 175.510 -0.157 0.000 1.184 149 N CA -0.337 52.627 53.050 -0.144 0.000 0.888 149 N CB 0.426 38.864 38.487 -0.081 0.000 1.038 149 N HN 0.205 nan 8.380 nan 0.000 0.517 150 D N -0.886 119.422 120.400 -0.153 0.000 2.414 150 D HA 0.185 4.825 4.640 0.000 0.000 0.241 150 D C -0.858 175.360 176.300 -0.137 0.000 1.008 150 D CA -0.414 53.537 54.000 -0.081 0.000 1.001 150 D CB 1.370 42.172 40.800 0.004 0.000 1.277 150 D HN 0.053 nan 8.370 nan 0.000 0.538 151 W N 1.487 122.738 121.300 -0.082 0.000 2.469 151 W HA 0.424 5.084 4.660 0.000 0.000 0.320 151 W C -0.213 176.247 176.519 -0.098 0.000 1.086 151 W CA -0.624 56.658 57.345 -0.105 0.000 1.211 151 W CB 1.602 31.036 29.460 -0.042 0.000 1.298 151 W HN 0.094 nan 8.180 nan 0.000 0.525 152 V N 2.485 122.444 119.914 0.076 0.000 3.102 152 V HA 0.809 4.929 4.120 0.000 0.000 0.312 152 V C -1.403 174.753 176.094 0.105 0.000 1.135 152 V CA -0.901 61.419 62.300 0.033 0.000 1.022 152 V CB 1.874 33.631 31.823 -0.111 0.000 1.056 152 V HN 0.148 nan 8.190 nan 0.000 0.436 153 V N 2.251 122.223 119.914 0.096 0.000 2.444 153 V HA 0.396 4.516 4.120 0.000 0.000 0.294 153 V C 0.827 176.973 176.094 0.086 0.000 1.022 153 V CA 0.159 62.469 62.300 0.017 0.000 0.850 153 V CB 0.723 32.474 31.823 -0.121 0.000 0.992 153 V HN 1.358 nan 8.190 nan 0.000 0.426 154 C N 2.055 121.420 119.300 0.109 0.000 3.070 154 C HA 0.763 5.223 4.460 0.000 0.000 0.280 154 C C 0.907 175.887 174.990 -0.017 0.000 1.264 154 C CA 0.463 59.525 59.018 0.073 0.000 1.690 154 C CB -1.019 26.792 27.740 0.118 0.000 2.049 154 C HN 1.368 nan 8.230 nan 0.000 0.636 155 G N 0.197 109.001 108.800 0.007 0.000 2.327 155 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 155 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 155 G C -1.269 173.615 174.900 -0.027 0.000 1.290 155 G CA 0.230 45.345 45.100 0.025 0.000 0.857 155 G HN 1.273 nan 8.290 nan 0.000 0.520 156 V N -2.785 117.107 119.914 -0.037 0.000 3.074 156 V HA 0.836 4.957 4.120 0.000 0.000 0.314 156 V C -0.191 175.916 176.094 0.023 0.000 1.117 156 V CA -1.141 61.155 62.300 -0.006 0.000 1.014 156 V CB 1.693 33.446 31.823 -0.118 0.000 1.057 156 V HN 1.184 nan 8.190 nan 0.000 0.438 157 H N 1.954 121.123 119.070 0.164 0.000 2.878 157 H HA 0.705 5.261 4.556 0.000 0.000 0.290 157 H C 0.625 176.048 175.328 0.157 0.000 1.065 157 H CA 0.631 56.836 56.048 0.262 0.000 1.477 157 H CB 1.581 31.532 29.762 0.315 0.000 1.484 157 H HN 0.990 nan 8.280 nan 0.000 0.504 158 A N 3.769 126.382 122.820 -0.345 0.000 2.055 158 A HA 0.672 4.992 4.320 0.000 0.000 0.205 158 A C 0.596 178.094 177.584 -0.144 0.000 1.235 158 A CA 0.692 52.649 52.037 -0.134 0.000 0.822 158 A CB 0.162 19.126 19.000 -0.060 0.000 0.903 158 A HN 0.866 nan 8.150 nan 0.000 0.473 159 A N -2.274 120.290 122.820 -0.426 0.000 2.375 159 A HA 0.744 5.064 4.320 0.000 0.000 0.299 159 A C -1.077 176.463 177.584 -0.074 0.000 1.044 159 A CA 0.063 51.982 52.037 -0.197 0.000 0.585 159 A CB -0.405 18.558 19.000 -0.062 0.000 1.438 159 A HN 1.922 nan 8.150 nan 0.000 0.574 160 A N -0.362 122.502 122.820 0.073 0.000 2.577 160 A HA 0.776 5.096 4.320 0.000 0.000 0.297 160 A C -0.251 177.381 177.584 0.081 0.000 1.060 160 A CA 0.322 52.435 52.037 0.128 0.000 0.697 160 A CB 0.515 19.651 19.000 0.226 0.000 1.281 160 A HN 2.378 nan 8.150 nan 0.000 0.402 161 T N 0.177 114.770 114.554 0.065 0.000 2.870 161 T HA 0.475 4.825 4.350 0.000 0.000 0.300 161 T C 0.130 174.859 174.700 0.048 0.000 0.989 161 T CA -0.124 62.002 62.100 0.044 0.000 1.139 161 T CB 0.271 69.160 68.868 0.034 0.000 0.920 161 T HN 0.635 nan 8.240 nan 0.000 0.537 162 K N 2.872 123.296 120.400 0.039 0.000 2.355 162 K HA 0.289 4.609 4.320 0.000 0.000 0.270 162 K C 0.475 177.094 176.600 0.032 0.000 1.003 162 K CA 0.981 57.291 56.287 0.039 0.000 0.957 162 K CB 0.251 32.770 32.500 0.032 0.000 0.939 162 K HN 1.175 nan 8.250 nan 0.000 0.482 163 S N 0.112 115.831 115.700 0.032 0.000 3.310 163 S HA -0.065 4.405 4.470 0.000 0.000 0.431 163 S C 0.013 174.628 174.600 0.026 0.000 0.807 163 S CA 0.273 58.489 58.200 0.026 0.000 1.358 163 S CB -2.061 61.151 63.200 0.020 0.000 1.027 163 S HN 1.220 nan 8.310 nan 0.000 0.666 164 G N 2.116 110.933 108.800 0.029 0.000 2.320 164 G HA2 0.471 4.431 3.960 0.000 0.000 0.297 164 G HA3 0.471 4.431 3.960 0.000 0.000 0.297 164 G C -0.367 174.553 174.900 0.033 0.000 1.344 164 G CA -0.339 44.778 45.100 0.028 0.000 0.851 164 G HN 0.491 nan 8.290 nan 0.000 0.567 165 N N -1.227 117.492 118.700 0.031 0.000 2.220 165 N HA 0.186 4.926 4.740 0.000 0.000 0.195 165 N C 0.403 175.940 175.510 0.045 0.000 1.123 165 N CA 0.108 53.178 53.050 0.033 0.000 0.874 165 N CB 0.989 39.491 38.487 0.024 0.000 0.995 165 N HN 0.413 nan 8.380 nan 0.000 0.498 166 T N 0.854 115.436 114.554 0.046 0.000 2.884 166 T HA 0.305 4.656 4.350 0.000 0.000 0.298 166 T C -0.460 174.292 174.700 0.087 0.000 0.998 166 T CA 0.115 62.247 62.100 0.054 0.000 1.124 166 T CB 1.513 70.402 68.868 0.035 0.000 0.931 166 T HN -0.247 nan 8.240 nan 0.000 0.531 167 V N 4.180 124.159 119.914 0.109 0.000 2.823 167 V HA 0.589 4.710 4.120 0.000 0.000 0.312 167 V C -0.767 175.410 176.094 0.138 0.000 1.072 167 V CA -0.613 61.794 62.300 0.178 0.000 0.937 167 V CB 2.448 34.429 31.823 0.264 0.000 1.013 167 V HN 0.652 nan 8.190 nan 0.000 0.430 168 V N 4.016 123.983 119.914 0.088 0.000 2.409 168 V HA 0.393 4.513 4.120 0.000 0.000 0.291 168 V C -0.181 175.868 176.094 -0.075 0.000 1.020 168 V CA -0.597 61.700 62.300 -0.004 0.000 0.848 168 V CB 1.529 33.329 31.823 -0.038 0.000 0.990 168 V HN 0.987 nan 8.190 nan 0.000 0.430 169 C N 5.823 125.027 119.300 -0.161 0.000 2.319 169 C HA 0.856 5.317 4.460 0.000 0.000 0.335 169 C C 0.806 175.674 174.990 -0.202 0.000 1.274 169 C CA -0.382 58.401 59.018 -0.392 0.000 1.806 169 C CB -0.080 27.210 27.740 -0.751 0.000 2.329 169 C HN 1.050 nan 8.230 nan 0.000 0.524 170 A N 4.979 127.734 122.820 -0.109 0.000 2.302 170 A HA 0.768 5.089 4.320 0.000 0.000 0.285 170 A C -0.086 177.566 177.584 0.113 0.000 1.105 170 A CA 0.118 52.182 52.037 0.045 0.000 0.816 170 A CB 0.728 19.803 19.000 0.125 0.000 1.067 170 A HN 1.988 nan 8.150 nan 0.000 0.489 171 V N -0.335 119.580 119.914 0.002 0.000 3.159 171 V HA 0.425 4.545 4.120 0.000 0.000 0.308 171 V C 0.838 176.539 176.094 -0.655 0.000 1.190 171 V CA -0.581 61.542 62.300 -0.294 0.000 1.037 171 V CB 1.128 32.827 31.823 -0.207 0.000 1.060 171 V HN 0.972 nan 8.190 nan 0.000 0.437 172 Q N 0.840 120.059 119.800 -0.968 0.000 2.096 172 Q HA -0.122 4.218 4.340 0.000 0.000 0.208 172 Q C 1.430 177.238 176.000 -0.321 0.000 0.993 172 Q CA 2.451 57.822 55.803 -0.720 0.000 0.862 172 Q CB -0.216 28.232 28.738 -0.483 0.000 0.915 172 Q HN 1.068 nan 8.270 nan 0.000 0.416 173 A N 0.000 122.674 122.820 -0.243 0.000 2.254 173 A HA 0.000 4.320 4.320 0.000 0.000 0.244 173 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 173 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486