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 1of3_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASNEARYVLA EEVDFSSPEE VKNWWNSGTW QAEFGSPDIE WNGEVGNGAL DATA SEQUENCE QLNVKLPGKS DWEEVRVARK FERLSECEIL EYDIYIPNVE GLKGRLRPYA DATA SEQUENCE VLNPGWVKIG LDXNNANVES AEIITFGGKE YRRFHVRIEF DRTAGVKELH DATA SEQUENCE IGVVGDHLRY DGPIFIDNVR LYKRT 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 0.000 177.580 177.584 -0.007 0.000 1.274 -1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 -1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 0 S N 1.163 116.860 115.700 -0.006 0.000 2.474 0 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 0 S C 0.959 175.557 174.600 -0.005 0.000 0.997 0 S CA 1.501 59.697 58.200 -0.007 0.000 0.949 0 S CB -0.422 62.775 63.200 -0.005 0.000 0.766 0 S HN 1.179 nan 8.310 nan 0.000 0.517 1 N N 0.880 119.578 118.700 -0.003 0.000 2.268 1 N HA 0.098 4.837 4.740 -0.000 0.000 0.204 1 N C -0.155 175.355 175.510 0.001 0.000 1.124 1 N CA -0.161 52.889 53.050 -0.001 0.000 0.838 1 N CB -0.230 38.256 38.487 -0.001 0.000 0.994 1 N HN 0.401 nan 8.380 nan 0.000 0.489 2 E N 1.493 121.691 120.200 -0.003 0.000 2.415 2 E HA 0.282 4.631 4.350 -0.000 0.000 0.263 2 E C -0.435 176.165 176.600 0.000 0.000 0.995 2 E CA -0.209 56.189 56.400 -0.003 0.000 0.915 2 E CB 0.648 30.342 29.700 -0.011 0.000 0.951 2 E HN 0.356 nan 8.360 nan 0.000 0.449 3 A N 5.327 128.155 122.820 0.013 0.000 2.491 3 A HA 0.100 4.420 4.320 -0.000 0.000 0.261 3 A C 0.435 178.021 177.584 0.004 0.000 1.101 3 A CA -0.019 52.039 52.037 0.035 0.000 0.772 3 A CB 0.144 19.177 19.000 0.055 0.000 1.043 3 A HN 0.793 nan 8.150 nan 0.000 0.501 4 R N 1.068 121.544 120.500 -0.040 0.000 2.335 4 R HA 0.154 4.494 4.340 -0.000 0.000 0.223 4 R C -1.117 174.882 176.300 -0.501 0.000 0.940 4 R CA 0.512 56.447 56.100 -0.275 0.000 1.086 4 R CB -0.059 30.004 30.300 -0.396 0.000 1.073 4 R HN 0.757 nan 8.270 nan 0.000 0.504 5 Y N -1.142 119.151 120.300 -0.012 0.000 2.562 5 Y HA 0.390 4.940 4.550 -0.000 0.000 0.345 5 Y C -0.199 175.763 175.900 0.103 0.000 1.045 5 Y CA -1.432 56.683 58.100 0.025 0.000 1.028 5 Y CB 1.956 40.397 38.460 -0.032 0.000 1.297 5 Y HN -0.277 nan 8.280 nan 0.000 0.463 6 V N 0.280 120.389 119.914 0.324 0.000 2.914 6 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 6 V C -1.035 175.221 176.094 0.269 0.000 1.084 6 V CA -1.284 61.179 62.300 0.272 0.000 0.963 6 V CB 1.892 33.794 31.823 0.131 0.000 1.025 6 V HN 0.651 nan 8.190 nan 0.000 0.432 7 L N 3.920 125.222 121.223 0.133 0.000 2.562 7 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 7 L C 1.139 177.931 176.870 -0.130 0.000 1.167 7 L CA 1.400 56.103 54.840 -0.228 0.000 0.917 7 L CB 0.650 42.583 42.059 -0.211 0.000 1.187 7 L HN 1.005 nan 8.230 nan 0.000 0.482 8 A N 4.577 127.299 122.820 -0.164 0.000 1.973 8 A HA 0.243 4.563 4.320 -0.000 0.000 0.210 8 A C 0.544 178.082 177.584 -0.078 0.000 1.200 8 A CA 0.424 52.416 52.037 -0.076 0.000 0.707 8 A CB 0.061 19.041 19.000 -0.034 0.000 0.862 8 A HN 0.683 nan 8.150 nan 0.000 0.461 9 E N -0.738 119.378 120.200 -0.140 0.000 2.340 9 E HA 0.529 4.879 4.350 -0.000 0.000 0.273 9 E C -1.530 175.008 176.600 -0.104 0.000 0.891 9 E CA -0.438 55.921 56.400 -0.068 0.000 0.757 9 E CB 2.189 31.871 29.700 -0.030 0.000 1.231 9 E HN 0.382 nan 8.360 nan 0.000 0.439 10 E N 1.322 121.516 120.200 -0.009 0.000 2.304 10 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 10 E C -1.837 174.781 176.600 0.030 0.000 0.898 10 E CA -0.572 55.821 56.400 -0.011 0.000 0.764 10 E CB 2.057 31.739 29.700 -0.030 0.000 1.216 10 E HN 0.161 nan 8.360 nan 0.000 0.419 11 V N 4.753 124.676 119.914 0.016 0.000 2.376 11 V HA 0.185 4.305 4.120 -0.000 0.000 0.287 11 V C -0.243 175.693 176.094 -0.264 0.000 1.015 11 V CA -0.547 61.664 62.300 -0.148 0.000 0.834 11 V CB 1.378 33.115 31.823 -0.143 0.000 1.001 11 V HN 0.791 nan 8.190 nan 0.000 0.428 12 D N 2.936 123.229 120.400 -0.178 0.000 2.398 12 D HA 0.072 4.712 4.640 -0.000 0.000 0.210 12 D C 0.548 176.953 176.300 0.174 0.000 1.094 12 D CA -0.531 53.480 54.000 0.018 0.000 0.839 12 D CB -0.105 40.743 40.800 0.080 0.000 0.963 12 D HN 0.330 nan 8.370 nan 0.000 0.506 13 F N 0.770 120.808 119.950 0.147 0.000 3.090 13 F HA -0.288 4.239 4.527 -0.001 0.000 0.282 13 F C 1.754 177.761 175.800 0.345 0.000 0.923 13 F CA 0.618 58.748 58.000 0.217 0.000 0.977 13 F CB -2.693 36.420 39.000 0.190 0.000 0.954 13 F HN 0.136 nan 8.300 nan 0.000 0.695 14 S N -2.381 113.503 115.700 0.308 0.000 2.402 14 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 14 S C 1.037 175.761 174.600 0.208 0.000 1.021 14 S CA 0.726 59.095 58.200 0.281 0.000 0.974 14 S CB 0.128 63.416 63.200 0.146 0.000 0.800 14 S HN 0.559 nan 8.310 nan 0.000 0.484 15 S N 1.867 117.569 115.700 0.003 0.000 2.472 15 S HA 0.487 4.957 4.470 -0.000 0.000 0.303 15 S C -1.999 172.187 174.600 -0.689 0.000 1.099 15 S CA -1.887 56.117 58.200 -0.328 0.000 1.077 15 S CB 1.690 64.776 63.200 -0.191 0.000 1.031 15 S HN 0.045 nan 8.310 nan 0.000 0.487 16 P HA -0.066 nan 4.420 nan 0.000 0.222 16 P C 0.882 177.960 177.300 -0.370 0.000 1.147 16 P CA 0.829 63.224 63.100 -1.177 0.000 0.790 16 P CB 0.165 31.269 31.700 -0.994 0.000 0.780 17 E N 0.495 120.531 120.200 -0.273 0.000 2.153 17 E HA -0.202 4.147 4.350 -0.000 0.000 0.194 17 E C 1.949 178.544 176.600 -0.008 0.000 0.988 17 E CA 1.042 57.379 56.400 -0.105 0.000 0.811 17 E CB -0.463 29.181 29.700 -0.093 0.000 0.746 17 E HN 0.340 nan 8.360 nan 0.000 0.466 18 E N 0.892 121.103 120.200 0.017 0.000 2.160 18 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 18 E C 1.948 178.753 176.600 0.343 0.000 0.991 18 E CA 0.837 57.328 56.400 0.152 0.000 0.810 18 E CB -0.241 29.549 29.700 0.150 0.000 0.742 18 E HN 0.030 nan 8.360 nan 0.000 0.466 19 V N 1.061 121.164 119.914 0.315 0.000 2.469 19 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 19 V C 2.100 178.385 176.094 0.318 0.000 1.064 19 V CA 2.154 64.666 62.300 0.353 0.000 1.066 19 V CB -0.511 31.460 31.823 0.246 0.000 0.667 19 V HN 0.296 nan 8.190 nan 0.000 0.461 20 K N 0.387 120.905 120.400 0.197 0.000 2.360 20 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 20 K C 1.566 178.260 176.600 0.156 0.000 1.046 20 K CA 1.073 57.445 56.287 0.141 0.000 0.945 20 K CB -0.224 32.316 32.500 0.068 0.000 0.750 20 K HN 0.495 nan 8.250 nan 0.000 0.464 21 N N -0.484 118.330 118.700 0.190 0.000 2.412 21 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 21 N C -0.251 175.276 175.510 0.029 0.000 1.101 21 N CA 0.547 53.636 53.050 0.064 0.000 0.881 21 N CB 0.248 38.692 38.487 -0.072 0.000 0.969 21 N HN 0.112 nan 8.380 nan 0.000 0.459 22 W N 0.706 122.076 121.300 0.117 0.000 2.516 22 W HA 0.429 5.089 4.660 -0.000 0.000 0.343 22 W C -0.144 176.486 176.519 0.186 0.000 1.094 22 W CA -0.860 56.515 57.345 0.050 0.000 1.250 22 W CB 0.518 29.987 29.460 0.016 0.000 1.308 22 W HN -0.036 nan 8.180 nan 0.000 0.588 23 W N 1.828 123.198 121.300 0.116 0.000 3.062 23 W HA 0.466 5.125 4.660 -0.001 0.000 0.336 23 W C -0.949 175.578 176.519 0.013 0.000 1.224 23 W CA -1.357 56.003 57.345 0.025 0.000 1.159 23 W CB 0.517 29.962 29.460 -0.024 0.000 1.454 23 W HN 0.382 nan 8.180 nan 0.000 0.569 24 N N 0.775 119.536 118.700 0.103 0.000 2.430 24 N HA 0.253 4.992 4.740 -0.000 0.000 0.265 24 N C 0.146 175.806 175.510 0.250 0.000 1.100 24 N CA 0.267 53.297 53.050 -0.032 0.000 0.961 24 N CB 1.636 39.811 38.487 -0.520 0.000 1.075 24 N HN 0.633 nan 8.380 nan 0.000 0.478 25 S N 1.387 117.248 115.700 0.267 0.000 2.578 25 S HA 0.506 4.976 4.470 -0.000 0.000 0.231 25 S C 0.545 175.408 174.600 0.439 0.000 0.994 25 S CA -0.011 58.465 58.200 0.461 0.000 0.956 25 S CB -0.487 63.065 63.200 0.586 0.000 0.870 25 S HN 0.952 nan 8.310 nan 0.000 0.494 26 G N 0.470 109.521 108.800 0.419 0.000 2.339 26 G HA2 0.412 4.372 3.960 -0.000 0.000 0.302 26 G HA3 0.412 4.372 3.960 -0.000 0.000 0.302 26 G C -1.067 174.077 174.900 0.408 0.000 1.425 26 G CA -0.148 45.183 45.100 0.384 0.000 0.899 26 G HN 0.898 nan 8.290 nan 0.000 0.619 27 T N -2.360 112.398 114.554 0.340 0.000 2.900 27 T HA 0.760 5.109 4.350 -0.000 0.000 0.303 27 T C -1.438 173.498 174.700 0.394 0.000 1.142 27 T CA -0.641 61.626 62.100 0.278 0.000 1.007 27 T CB 2.439 71.420 68.868 0.189 0.000 1.156 27 T HN 1.580 nan 8.240 nan 0.000 0.490 28 W N 2.905 124.278 121.300 0.121 0.000 3.216 28 W HA 0.276 4.935 4.660 -0.001 0.000 0.335 28 W C -0.648 175.937 176.519 0.110 0.000 1.077 28 W CA -0.850 56.575 57.345 0.133 0.000 1.252 28 W CB 1.202 30.788 29.460 0.210 0.000 1.312 28 W HN 1.059 nan 8.180 nan 0.000 0.446 29 Q N 2.109 121.521 119.800 -0.646 0.000 2.481 29 Q HA -0.207 4.132 4.340 -0.000 0.000 0.272 29 Q C -0.344 175.511 176.000 -0.242 0.000 1.157 29 Q CA 1.517 56.997 55.803 -0.538 0.000 0.935 29 Q CB -1.626 26.752 28.738 -0.601 0.000 1.338 29 Q HN 0.515 nan 8.270 nan 0.000 0.494 30 A N -0.317 122.406 122.820 -0.161 0.000 2.564 30 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 30 A C -1.365 176.154 177.584 -0.107 0.000 1.102 30 A CA -0.805 51.152 52.037 -0.133 0.000 0.660 30 A CB 1.522 20.436 19.000 -0.144 0.000 1.283 30 A HN 0.151 nan 8.150 nan 0.000 0.430 31 E N -0.590 119.532 120.200 -0.130 0.000 2.393 31 E HA 0.588 4.938 4.350 -0.000 0.000 0.273 31 E C -1.685 174.817 176.600 -0.164 0.000 0.918 31 E CA -0.550 55.806 56.400 -0.075 0.000 0.773 31 E CB 2.001 31.692 29.700 -0.015 0.000 1.275 31 E HN 0.421 nan 8.360 nan 0.000 0.451 32 F N 0.632 120.591 119.950 0.014 0.000 2.375 32 F HA 0.401 4.927 4.527 -0.001 0.000 0.333 32 F C 1.239 177.035 175.800 -0.006 0.000 1.104 32 F CA 0.145 58.147 58.000 0.004 0.000 1.149 32 F CB 1.082 40.094 39.000 0.020 0.000 1.190 32 F HN 0.527 nan 8.300 nan 0.000 0.533 33 G N 0.187 109.103 108.800 0.192 0.000 2.546 33 G HA2 0.367 4.326 3.960 -0.000 0.000 0.239 33 G HA3 0.367 4.326 3.960 -0.000 0.000 0.239 33 G C -1.038 173.926 174.900 0.107 0.000 1.476 33 G CA -0.395 44.770 45.100 0.108 0.000 1.064 33 G HN 0.551 nan 8.290 nan 0.000 0.561 34 S N 0.793 116.529 115.700 0.060 0.000 2.647 34 S HA 0.585 5.055 4.470 -0.000 0.000 0.300 34 S C -2.265 172.354 174.600 0.032 0.000 1.129 34 S CA -1.019 57.206 58.200 0.041 0.000 1.029 34 S CB 1.442 64.661 63.200 0.032 0.000 1.007 34 S HN 0.568 nan 8.310 nan 0.000 0.484 35 P HA 0.324 nan 4.420 nan 0.000 0.274 35 P C 0.086 177.394 177.300 0.013 0.000 1.256 35 P CA -0.351 62.759 63.100 0.016 0.000 0.795 35 P CB 0.573 32.282 31.700 0.015 0.000 1.038 36 D N 0.155 120.525 120.400 -0.050 0.000 2.103 36 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 36 D C 1.080 177.321 176.300 -0.100 0.000 0.978 36 D CA 1.092 55.007 54.000 -0.143 0.000 0.829 36 D CB -0.482 39.975 40.800 -0.572 0.000 0.981 36 D HN 0.593 nan 8.370 nan 0.000 0.464 37 I N -2.870 117.637 120.570 -0.105 0.000 2.865 37 I HA 0.705 4.874 4.170 -0.000 0.000 0.302 37 I C -1.108 175.005 176.117 -0.005 0.000 1.140 37 I CA -1.134 60.132 61.300 -0.057 0.000 1.021 37 I CB 2.810 40.764 38.000 -0.076 0.000 1.233 37 I HN 0.096 nan 8.210 nan 0.000 0.427 38 E N 2.751 122.956 120.200 0.008 0.000 2.439 38 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 38 E C -2.127 174.549 176.600 0.127 0.000 1.077 38 E CA -0.935 55.514 56.400 0.081 0.000 0.849 38 E CB 1.365 31.114 29.700 0.082 0.000 1.408 38 E HN 0.705 nan 8.360 nan 0.000 0.457 39 W N 1.968 123.263 121.300 -0.009 0.000 2.381 39 W HA 0.472 5.132 4.660 -0.001 0.000 0.329 39 W C -0.614 175.919 176.519 0.023 0.000 1.157 39 W CA -0.344 56.995 57.345 -0.009 0.000 1.240 39 W CB 1.251 30.724 29.460 0.021 0.000 1.199 39 W HN 0.507 nan 8.180 nan 0.000 0.579 40 N N 2.887 121.188 118.700 -0.664 0.000 2.399 40 N HA 0.263 5.002 4.740 -0.000 0.000 0.284 40 N C 0.284 174.941 175.510 -1.421 0.000 1.025 40 N CA -0.052 52.572 53.050 -0.711 0.000 0.885 40 N CB 1.983 40.332 38.487 -0.230 0.000 1.339 40 N HN 0.756 nan 8.380 nan 0.000 0.487 41 G N 1.689 109.675 108.800 -1.356 0.000 2.838 41 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.210 41 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.210 41 G C 1.031 175.598 174.900 -0.554 0.000 1.153 41 G CA 0.242 44.617 45.100 -1.209 0.000 0.778 41 G HN 0.573 nan 8.290 nan 0.000 0.539 42 E N -0.036 119.872 120.200 -0.487 0.000 2.190 42 E HA 0.080 4.429 4.350 -0.000 0.000 0.191 42 E C 0.822 177.105 176.600 -0.529 0.000 0.978 42 E CA -0.004 56.185 56.400 -0.351 0.000 0.839 42 E CB 0.168 29.735 29.700 -0.221 0.000 0.787 42 E HN 0.075 nan 8.360 nan 0.000 0.473 43 V N 0.843 120.270 119.914 -0.811 0.000 2.498 43 V HA 0.391 4.511 4.120 -0.000 0.000 0.279 43 V C 1.063 176.406 176.094 -1.251 0.000 1.048 43 V CA 0.045 61.554 62.300 -1.319 0.000 0.967 43 V CB 0.772 31.619 31.823 -1.626 0.000 0.988 43 V HN 0.473 nan 8.190 nan 0.000 0.473 44 G N 4.435 112.024 108.800 -2.019 0.000 2.361 44 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.294 44 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.294 44 G C 0.619 175.272 174.900 -0.410 0.000 1.004 44 G CA 0.871 45.336 45.100 -1.058 0.000 0.870 44 G HN 1.197 nan 8.290 nan 0.000 0.510 45 N N -1.302 117.175 118.700 -0.372 0.000 2.707 45 N HA -0.101 4.638 4.740 -0.000 0.000 0.253 45 N C 0.633 176.108 175.510 -0.059 0.000 0.998 45 N CA 1.574 54.534 53.050 -0.150 0.000 0.751 45 N CB -0.905 37.576 38.487 -0.011 0.000 0.920 45 N HN 2.305 nan 8.380 nan 0.000 0.539 46 G N -1.171 107.488 108.800 -0.236 0.000 3.400 46 G HA2 0.469 4.429 3.960 -0.000 0.000 0.679 46 G HA3 0.469 4.429 3.960 -0.000 0.000 0.679 46 G C -0.756 174.090 174.900 -0.091 0.000 1.239 46 G CA -0.137 44.899 45.100 -0.107 0.000 1.049 46 G HN 0.820 nan 8.290 nan 0.000 0.539 47 A N 1.518 124.127 122.820 -0.351 0.000 2.609 47 A HA 0.941 5.261 4.320 -0.000 0.000 0.291 47 A C -0.825 176.444 177.584 -0.525 0.000 1.096 47 A CA -0.666 51.170 52.037 -0.335 0.000 0.684 47 A CB 1.832 20.677 19.000 -0.259 0.000 1.282 47 A HN 2.192 nan 8.150 nan 0.000 0.412 48 L N 0.784 121.399 121.223 -1.014 0.000 2.313 48 L HA 0.456 4.796 4.340 -0.000 0.000 0.282 48 L C 0.331 176.960 176.870 -0.401 0.000 1.092 48 L CA 0.396 54.719 54.840 -0.862 0.000 0.831 48 L CB 0.882 42.093 42.059 -1.414 0.000 1.159 48 L HN 0.737 nan 8.230 nan 0.000 0.442 49 Q N 4.076 123.730 119.800 -0.243 0.000 2.303 49 Q HA 0.470 4.809 4.340 -0.000 0.000 0.257 49 Q C -1.587 174.264 176.000 -0.248 0.000 0.941 49 Q CA -0.743 54.873 55.803 -0.311 0.000 0.931 49 Q CB 1.048 29.706 28.738 -0.133 0.000 1.215 49 Q HN 0.619 nan 8.270 nan 0.000 0.437 50 L N 4.238 125.293 121.223 -0.281 0.000 2.287 50 L HA 0.373 4.712 4.340 -0.000 0.000 0.287 50 L C -0.541 176.299 176.870 -0.051 0.000 1.022 50 L CA -0.340 54.476 54.840 -0.041 0.000 0.814 50 L CB 1.468 43.535 42.059 0.014 0.000 1.217 50 L HN 0.582 nan 8.230 nan 0.000 0.420 51 N N 3.347 122.096 118.700 0.082 0.000 2.437 51 N HA 0.404 5.143 4.740 -0.000 0.000 0.243 51 N C -0.501 175.057 175.510 0.080 0.000 1.041 51 N CA -0.131 52.950 53.050 0.052 0.000 0.940 51 N CB 1.826 40.348 38.487 0.058 0.000 1.133 51 N HN 0.404 nan 8.380 nan 0.000 0.506 52 V N -0.158 119.740 119.914 -0.027 0.000 2.960 52 V HA 0.660 4.780 4.120 -0.000 0.000 0.315 52 V C -0.371 175.658 176.094 -0.107 0.000 1.087 52 V CA -0.913 61.316 62.300 -0.119 0.000 0.982 52 V CB 2.266 34.001 31.823 -0.147 0.000 1.039 52 V HN 0.338 nan 8.190 nan 0.000 0.437 53 K N 3.653 123.978 120.400 -0.125 0.000 2.616 53 K HA 0.630 4.949 4.320 -0.000 0.000 0.241 53 K C -1.457 175.081 176.600 -0.103 0.000 0.961 53 K CA -0.308 55.913 56.287 -0.111 0.000 0.942 53 K CB 1.632 34.080 32.500 -0.087 0.000 1.153 53 K HN 0.701 nan 8.250 nan 0.000 0.452 54 L N 4.580 125.759 121.223 -0.073 0.000 2.294 54 L HA 0.352 4.692 4.340 -0.000 0.000 0.283 54 L C -1.822 175.015 176.870 -0.055 0.000 1.015 54 L CA -2.150 52.651 54.840 -0.065 0.000 0.831 54 L CB 1.415 43.459 42.059 -0.026 0.000 1.217 54 L HN 0.312 nan 8.230 nan 0.000 0.420 55 P HA -0.057 nan 4.420 nan 0.000 0.226 55 P C 1.117 178.389 177.300 -0.046 0.000 1.153 55 P CA 0.834 63.896 63.100 -0.063 0.000 0.777 55 P CB 0.356 32.008 31.700 -0.080 0.000 0.794 56 G N -0.024 108.741 108.800 -0.059 0.000 2.225 56 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 56 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 56 G C 0.848 175.710 174.900 -0.063 0.000 1.024 56 G CA 0.510 45.583 45.100 -0.045 0.000 0.784 56 G HN 0.355 nan 8.290 nan 0.000 0.507 57 K N -0.596 119.725 120.400 -0.132 0.000 2.352 57 K HA 0.278 4.597 4.320 -0.000 0.000 0.194 57 K C 1.346 177.774 176.600 -0.287 0.000 1.038 57 K CA 0.872 57.095 56.287 -0.106 0.000 1.023 57 K CB 0.561 33.020 32.500 -0.068 0.000 0.840 57 K HN 0.535 nan 8.250 nan 0.000 0.519 58 S N 0.731 116.155 115.700 -0.461 0.000 2.704 58 S HA 0.121 4.591 4.470 -0.000 0.000 0.296 58 S C -0.264 174.029 174.600 -0.511 0.000 1.138 58 S CA -0.657 57.288 58.200 -0.424 0.000 0.875 58 S CB 1.714 64.822 63.200 -0.153 0.000 1.151 58 S HN 0.148 nan 8.310 nan 0.000 0.500 59 D N 0.203 120.514 120.400 -0.147 0.000 2.340 59 D HA 0.049 4.689 4.640 -0.000 0.000 0.220 59 D C -0.042 176.366 176.300 0.181 0.000 1.039 59 D CA 0.005 54.034 54.000 0.048 0.000 0.866 59 D CB 0.005 40.930 40.800 0.209 0.000 0.913 59 D HN 0.466 nan 8.370 nan 0.000 0.523 60 W N 1.720 123.000 121.300 -0.034 0.000 2.534 60 W HA 0.328 4.988 4.660 0.000 0.000 0.292 60 W C -1.662 174.874 176.519 0.028 0.000 1.027 60 W CA -0.446 56.920 57.345 0.035 0.000 1.304 60 W CB 0.853 30.380 29.460 0.112 0.000 1.187 60 W HN -0.218 nan 8.180 nan 0.000 0.356 61 E N 3.603 123.754 120.200 -0.083 0.000 2.186 61 E HA 0.165 4.515 4.350 -0.000 0.000 0.255 61 E C -0.756 175.762 176.600 -0.137 0.000 0.881 61 E CA -0.331 56.022 56.400 -0.077 0.000 0.752 61 E CB 2.671 32.295 29.700 -0.127 0.000 1.176 61 E HN 0.357 nan 8.360 nan 0.000 0.421 62 E N 2.973 123.178 120.200 0.007 0.000 2.199 62 E HA 0.437 4.786 4.350 -0.000 0.000 0.269 62 E C -1.038 175.570 176.600 0.013 0.000 0.899 62 E CA -0.939 55.470 56.400 0.015 0.000 0.772 62 E CB 1.638 31.504 29.700 0.276 0.000 1.155 62 E HN 0.300 nan 8.360 nan 0.000 0.408 63 V N 1.412 121.270 119.914 -0.093 0.000 2.769 63 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 63 V C -0.661 175.459 176.094 0.044 0.000 1.061 63 V CA -0.980 61.207 62.300 -0.188 0.000 0.931 63 V CB 1.807 33.170 31.823 -0.767 0.000 1.010 63 V HN 0.773 nan 8.190 nan 0.000 0.433 64 R N 1.725 122.386 120.500 0.268 0.000 2.651 64 R HA 0.850 5.190 4.340 -0.000 0.000 0.278 64 R C -1.246 175.216 176.300 0.270 0.000 1.010 64 R CA -0.386 55.863 56.100 0.247 0.000 0.896 64 R CB 2.416 32.907 30.300 0.318 0.000 1.211 64 R HN 1.176 nan 8.270 nan 0.000 0.456 65 V N -0.339 119.629 119.914 0.090 0.000 3.126 65 V HA 1.059 5.179 4.120 -0.000 0.000 0.314 65 V C -1.012 174.932 176.094 -0.250 0.000 1.138 65 V CA -0.604 61.679 62.300 -0.028 0.000 1.034 65 V CB 1.822 33.684 31.823 0.066 0.000 1.075 65 V HN 0.952 nan 8.190 nan 0.000 0.442 66 A N 1.474 123.931 122.820 -0.606 0.000 2.610 66 A HA 0.971 5.291 4.320 -0.000 0.000 0.291 66 A C -0.865 175.728 177.584 -1.650 0.000 1.086 66 A CA -0.857 50.417 52.037 -1.272 0.000 0.677 66 A CB 2.157 19.829 19.000 -2.214 0.000 1.278 66 A HN 1.138 nan 8.150 nan 0.000 0.414 67 R N 0.478 120.029 120.500 -1.581 0.000 2.629 67 R HA 0.367 4.707 4.340 -0.000 0.000 0.266 67 R C -1.348 174.463 176.300 -0.814 0.000 1.051 67 R CA -0.630 54.608 56.100 -1.438 0.000 0.895 67 R CB 1.661 30.534 30.300 -2.378 0.000 1.246 67 R HN 0.816 nan 8.270 nan 0.000 0.459 68 K N 2.197 122.330 120.400 -0.444 0.000 2.326 68 K HA 0.257 4.577 4.320 -0.000 0.000 0.275 68 K C -0.977 175.274 176.600 -0.582 0.000 1.018 68 K CA 0.387 56.509 56.287 -0.275 0.000 0.962 68 K CB 0.482 32.913 32.500 -0.115 0.000 0.953 68 K HN 0.229 nan 8.250 nan 0.000 0.475 69 F N 1.189 121.074 119.950 -0.110 0.000 2.671 69 F HA 0.106 4.633 4.527 -0.001 0.000 0.332 69 F C 1.008 176.784 175.800 -0.039 0.000 1.189 69 F CA -0.751 57.197 58.000 -0.087 0.000 0.988 69 F CB 1.760 40.707 39.000 -0.088 0.000 1.258 69 F HN 0.585 nan 8.300 nan 0.000 0.471 70 E N 1.793 122.065 120.200 0.121 0.000 2.110 70 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 70 E C 1.526 178.179 176.600 0.089 0.000 0.988 70 E CA 1.641 58.086 56.400 0.075 0.000 0.804 70 E CB 0.202 29.926 29.700 0.040 0.000 0.745 70 E HN 0.528 nan 8.360 nan 0.000 0.458 71 R N -0.435 120.131 120.500 0.109 0.000 2.334 71 R HA 0.110 4.450 4.340 -0.000 0.000 0.220 71 R C 1.701 178.053 176.300 0.087 0.000 0.917 71 R CA -0.128 56.021 56.100 0.082 0.000 1.073 71 R CB 0.032 30.370 30.300 0.064 0.000 1.056 71 R HN 0.144 nan 8.270 nan 0.000 0.506 72 L N 1.182 122.472 121.223 0.112 0.000 2.081 72 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 72 L C 2.051 179.002 176.870 0.135 0.000 1.080 72 L CA 2.089 56.993 54.840 0.107 0.000 0.754 72 L CB -0.455 41.671 42.059 0.112 0.000 0.893 72 L HN 0.182 nan 8.230 nan 0.000 0.433 73 S N -1.567 114.199 115.700 0.110 0.000 2.442 73 S HA -0.194 4.276 4.470 -0.000 0.000 0.236 73 S C 1.631 176.292 174.600 0.101 0.000 1.007 73 S CA 1.252 59.517 58.200 0.108 0.000 0.965 73 S CB -0.687 62.560 63.200 0.079 0.000 0.773 73 S HN 0.690 nan 8.310 nan 0.000 0.504 74 E N -0.010 120.240 120.200 0.085 0.000 2.371 74 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 74 E C 0.143 176.776 176.600 0.054 0.000 1.012 74 E CA 0.047 56.484 56.400 0.062 0.000 0.860 74 E CB -0.017 29.713 29.700 0.050 0.000 0.811 74 E HN 0.487 nan 8.360 nan 0.000 0.502 75 C N 0.738 120.085 119.300 0.078 0.000 2.382 75 C HA 0.219 4.679 4.460 -0.000 0.000 0.363 75 C C 1.284 176.102 174.990 -0.288 0.000 1.213 75 C CA -0.435 58.591 59.018 0.013 0.000 2.363 75 C CB 0.763 28.571 27.740 0.114 0.000 2.397 75 C HN 0.385 nan 8.230 nan 0.000 0.573 76 E N 0.112 119.979 120.200 -0.555 0.000 2.603 76 E HA 0.299 4.649 4.350 -0.000 0.000 0.224 76 E C -0.657 175.232 176.600 -1.184 0.000 0.896 76 E CA 0.270 56.041 56.400 -1.048 0.000 1.224 76 E CB 0.555 30.049 29.700 -0.343 0.000 1.206 76 E HN 0.577 nan 8.360 nan 0.000 0.576 77 I N 1.964 122.146 120.570 -0.647 0.000 2.533 77 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 77 I C -1.277 174.943 176.117 0.172 0.000 1.056 77 I CA -1.212 59.917 61.300 -0.285 0.000 1.057 77 I CB 2.155 39.874 38.000 -0.467 0.000 1.240 77 I HN -0.074 nan 8.210 nan 0.000 0.423 78 L N 6.054 127.468 121.223 0.318 0.000 2.346 78 L HA 0.608 4.947 4.340 -0.000 0.000 0.276 78 L C -0.859 176.103 176.870 0.153 0.000 1.006 78 L CA 0.176 55.187 54.840 0.284 0.000 0.817 78 L CB 1.679 43.906 42.059 0.279 0.000 1.272 78 L HN 0.570 nan 8.230 nan 0.000 0.421 79 E N 3.751 124.057 120.200 0.176 0.000 2.288 79 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 79 E C -1.891 174.765 176.600 0.093 0.000 0.885 79 E CA -0.599 55.809 56.400 0.013 0.000 0.767 79 E CB 2.388 32.177 29.700 0.148 0.000 1.220 79 E HN 0.576 nan 8.360 nan 0.000 0.427 80 Y N -1.393 118.825 120.300 -0.136 0.000 2.656 80 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 80 Y C -1.554 174.272 175.900 -0.124 0.000 1.179 80 Y CA -1.310 56.755 58.100 -0.060 0.000 1.050 80 Y CB 1.190 39.640 38.460 -0.015 0.000 1.308 80 Y HN 0.202 nan 8.280 nan 0.000 0.456 81 D N 2.077 122.555 120.400 0.130 0.000 2.248 81 D HA 0.565 5.205 4.640 -0.000 0.000 0.246 81 D C -0.689 175.546 176.300 -0.108 0.000 1.027 81 D CA -0.180 53.787 54.000 -0.055 0.000 0.853 81 D CB 2.800 43.479 40.800 -0.201 0.000 1.243 81 D HN 0.607 nan 8.370 nan 0.000 0.462 82 I N 1.665 122.187 120.570 -0.080 0.000 2.474 82 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 82 I C -1.033 175.090 176.117 0.011 0.000 1.005 82 I CA -0.861 60.422 61.300 -0.030 0.000 1.113 82 I CB 1.190 39.267 38.000 0.128 0.000 1.289 82 I HN 0.151 nan 8.210 nan 0.000 0.436 83 Y N 5.848 126.338 120.300 0.317 0.000 2.376 83 Y HA 0.601 5.151 4.550 -0.000 0.000 0.340 83 Y C -0.198 175.970 175.900 0.446 0.000 0.965 83 Y CA -1.025 57.300 58.100 0.373 0.000 1.078 83 Y CB 1.534 40.130 38.460 0.227 0.000 1.193 83 Y HN 0.276 nan 8.280 nan 0.000 0.452 84 I N 5.228 126.150 120.570 0.587 0.000 2.436 84 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 84 I C -2.559 173.747 176.117 0.314 0.000 1.010 84 I CA -2.547 58.945 61.300 0.320 0.000 1.098 84 I CB 2.153 40.181 38.000 0.047 0.000 1.266 84 I HN 0.308 nan 8.210 nan 0.000 0.434 85 P HA -0.100 nan 4.420 nan 0.000 0.260 85 P C -0.336 176.938 177.300 -0.044 0.000 1.172 85 P CA 0.207 63.288 63.100 -0.032 0.000 0.760 85 P CB 0.264 32.048 31.700 0.140 0.000 0.773 86 N N 3.728 122.343 118.700 -0.142 0.000 3.193 86 N HA 0.071 4.811 4.740 -0.000 0.000 0.312 86 N C -0.361 175.131 175.510 -0.031 0.000 1.261 86 N CA -0.245 52.770 53.050 -0.059 0.000 1.208 86 N CB -0.667 37.773 38.487 -0.078 0.000 1.471 86 N HN 0.066 nan 8.380 nan 0.000 0.548 87 V N -1.159 118.772 119.914 0.028 0.000 3.003 87 V HA 0.348 4.468 4.120 -0.000 0.000 0.305 87 V C 0.728 176.848 176.094 0.044 0.000 1.078 87 V CA -0.984 61.346 62.300 0.049 0.000 1.083 87 V CB 0.825 32.720 31.823 0.119 0.000 1.039 87 V HN 0.236 nan 8.190 nan 0.000 0.481 88 E N 1.756 121.974 120.200 0.030 0.000 2.465 88 E HA 0.273 4.622 4.350 -0.000 0.000 0.260 88 E C 1.259 177.882 176.600 0.038 0.000 0.980 88 E CA 1.313 57.728 56.400 0.024 0.000 0.927 88 E CB 0.650 30.358 29.700 0.014 0.000 0.934 88 E HN 1.419 nan 8.360 nan 0.000 0.459 89 G N 2.519 111.340 108.800 0.034 0.000 2.176 89 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.253 89 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.253 89 G C 0.227 175.161 174.900 0.056 0.000 0.979 89 G CA 0.236 45.360 45.100 0.040 0.000 0.641 89 G HN 0.445 nan 8.290 nan 0.000 0.530 90 L N 1.079 122.343 121.223 0.068 0.000 2.584 90 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 90 L C 0.392 177.301 176.870 0.065 0.000 1.195 90 L CA 1.254 56.143 54.840 0.081 0.000 0.920 90 L CB 0.384 42.486 42.059 0.072 0.000 1.173 90 L HN 0.454 nan 8.230 nan 0.000 0.489 91 K N 3.810 124.250 120.400 0.067 0.000 2.542 91 K HA 0.822 5.142 4.320 -0.000 0.000 0.259 91 K C -0.621 176.017 176.600 0.062 0.000 0.932 91 K CA -0.081 56.242 56.287 0.060 0.000 0.820 91 K CB 1.646 34.175 32.500 0.049 0.000 1.345 91 K HN 0.826 nan 8.250 nan 0.000 0.432 92 G N 1.892 110.729 108.800 0.061 0.000 2.315 92 G HA2 0.078 4.038 3.960 -0.000 0.000 0.296 92 G HA3 0.078 4.038 3.960 -0.000 0.000 0.296 92 G C -1.962 172.969 174.900 0.052 0.000 1.289 92 G CA -0.692 44.446 45.100 0.063 0.000 0.996 92 G HN 0.766 nan 8.290 nan 0.000 0.487 93 R N -1.007 119.512 120.500 0.032 0.000 2.807 93 R HA 0.812 5.152 4.340 -0.000 0.000 0.276 93 R C -1.607 174.645 176.300 -0.080 0.000 0.979 93 R CA -0.835 55.271 56.100 0.010 0.000 0.928 93 R CB 1.741 32.063 30.300 0.036 0.000 1.191 93 R HN 0.758 nan 8.270 nan 0.000 0.471 94 L N 2.660 123.800 121.223 -0.137 0.000 2.346 94 L HA 0.552 4.891 4.340 -0.000 0.000 0.276 94 L C -0.571 176.190 176.870 -0.182 0.000 1.006 94 L CA -0.304 54.374 54.840 -0.269 0.000 0.817 94 L CB 1.766 43.472 42.059 -0.587 0.000 1.272 94 L HN 0.709 nan 8.230 nan 0.000 0.421 95 R N 4.309 124.678 120.500 -0.219 0.000 2.886 95 R HA 0.305 4.645 4.340 -0.000 0.000 0.306 95 R C -2.463 173.761 176.300 -0.126 0.000 1.300 95 R CA -1.420 54.578 56.100 -0.171 0.000 1.441 95 R CB 0.356 30.504 30.300 -0.253 0.000 1.328 95 R HN 0.420 nan 8.270 nan 0.000 0.629 96 P HA -0.008 nan 4.420 nan 0.000 0.271 96 P C -1.072 176.388 177.300 0.266 0.000 1.218 96 P CA 0.255 63.410 63.100 0.092 0.000 0.780 96 P CB 0.626 32.367 31.700 0.068 0.000 0.901 97 Y N 0.082 120.440 120.300 0.097 0.000 2.967 97 Y HA 0.834 5.383 4.550 -0.000 0.000 0.311 97 Y C -1.811 174.181 175.900 0.154 0.000 1.555 97 Y CA -1.731 56.444 58.100 0.125 0.000 1.084 97 Y CB 0.164 38.700 38.460 0.127 0.000 1.508 97 Y HN 0.655 nan 8.280 nan 0.000 0.457 98 A N -0.001 122.645 122.820 -0.290 0.000 2.593 98 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 98 A C -2.133 175.214 177.584 -0.395 0.000 1.126 98 A CA -0.528 51.272 52.037 -0.394 0.000 0.695 98 A CB 1.562 20.477 19.000 -0.142 0.000 1.290 98 A HN 1.073 nan 8.150 nan 0.000 0.414 99 V N 0.603 120.258 119.914 -0.432 0.000 2.686 99 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 99 V C -0.757 175.060 176.094 -0.462 0.000 1.065 99 V CA -0.331 61.638 62.300 -0.551 0.000 0.894 99 V CB 1.555 32.718 31.823 -1.100 0.000 1.004 99 V HN 0.754 nan 8.190 nan 0.000 0.424 100 L N 3.760 124.735 121.223 -0.413 0.000 2.307 100 L HA 0.665 5.005 4.340 -0.000 0.000 0.282 100 L C -0.242 176.491 176.870 -0.229 0.000 1.051 100 L CA -0.141 54.531 54.840 -0.279 0.000 0.804 100 L CB 1.416 43.329 42.059 -0.243 0.000 1.197 100 L HN 0.675 nan 8.230 nan 0.000 0.431 101 N N 2.101 120.750 118.700 -0.086 0.000 2.396 101 N HA 0.498 5.238 4.740 -0.000 0.000 0.275 101 N C -2.851 172.714 175.510 0.092 0.000 1.218 101 N CA -1.564 51.489 53.050 0.004 0.000 0.812 101 N CB 2.663 41.158 38.487 0.013 0.000 1.592 101 N HN 0.098 nan 8.380 nan 0.000 0.480 102 P HA 0.183 nan 4.420 nan 0.000 0.269 102 P C 0.394 177.749 177.300 0.091 0.000 1.211 102 P CA 0.890 64.061 63.100 0.118 0.000 0.781 102 P CB 0.499 32.257 31.700 0.098 0.000 0.877 103 G N -0.075 108.800 108.800 0.126 0.000 2.218 103 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 103 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 103 G C 0.124 175.124 174.900 0.167 0.000 0.994 103 G CA -0.171 44.996 45.100 0.111 0.000 0.637 103 G HN 0.649 nan 8.290 nan 0.000 0.505 104 W N 0.325 121.606 121.300 -0.031 0.000 7.223 104 W HA -0.216 4.444 4.660 0.000 0.000 0.419 104 W C -0.166 176.337 176.519 -0.028 0.000 1.661 104 W CA 1.247 58.558 57.345 -0.057 0.000 1.173 104 W CB -1.339 28.085 29.460 -0.060 0.000 2.887 104 W HN 0.461 nan 8.180 nan 0.000 1.606 105 V N 3.688 123.499 119.914 -0.172 0.000 2.353 105 V HA 0.110 4.230 4.120 -0.000 0.000 0.264 105 V C 0.870 176.865 176.094 -0.165 0.000 1.049 105 V CA -0.095 62.145 62.300 -0.099 0.000 0.896 105 V CB 0.974 32.758 31.823 -0.066 0.000 1.025 105 V HN -0.039 nan 8.190 nan 0.000 0.475 106 K N 6.429 126.801 120.400 -0.046 0.000 2.349 106 K HA 0.497 4.817 4.320 -0.000 0.000 0.288 106 K C -0.250 176.396 176.600 0.077 0.000 1.058 106 K CA -0.015 56.309 56.287 0.062 0.000 0.953 106 K CB 0.802 33.418 32.500 0.192 0.000 0.997 106 K HN 0.751 nan 8.250 nan 0.000 0.477 107 I N -2.072 118.543 120.570 0.075 0.000 2.603 107 I HA 0.551 4.720 4.170 -0.000 0.000 0.300 107 I C 0.730 176.942 176.117 0.158 0.000 1.017 107 I CA -0.791 60.548 61.300 0.066 0.000 1.098 107 I CB 1.924 39.876 38.000 -0.080 0.000 1.279 107 I HN 0.723 nan 8.210 nan 0.000 0.437 108 G N 4.220 113.107 108.800 0.144 0.000 2.179 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 108 G C 0.058 175.064 174.900 0.177 0.000 1.010 108 G CA 0.057 45.245 45.100 0.146 0.000 0.736 108 G HN 0.660 nan 8.290 nan 0.000 0.513 109 L N 0.810 122.137 121.223 0.174 0.000 2.559 109 L HA 0.183 4.522 4.340 -0.000 0.000 0.274 109 L C 0.984 177.921 176.870 0.112 0.000 1.205 109 L CA 0.306 55.228 54.840 0.136 0.000 0.907 109 L CB 0.106 42.203 42.059 0.063 0.000 1.153 109 L HN 0.358 nan 8.230 nan 0.000 0.490 113 N N 1.855 120.582 118.700 0.044 0.000 2.479 113 N HA 0.427 5.166 4.740 -0.000 0.000 0.257 113 N C 0.056 175.613 175.510 0.077 0.000 1.232 113 N CA 0.479 53.554 53.050 0.042 0.000 0.920 113 N CB 1.099 39.611 38.487 0.042 0.000 1.105 113 N HN 0.330 nan 8.380 nan 0.000 0.444 114 A N 1.154 124.031 122.820 0.096 0.000 2.547 114 A HA 0.352 4.672 4.320 -0.000 0.000 0.297 114 A C -0.730 176.954 177.584 0.167 0.000 1.056 114 A CA -0.847 51.294 52.037 0.174 0.000 0.688 114 A CB 1.105 20.320 19.000 0.358 0.000 1.282 114 A HN 0.593 nan 8.150 nan 0.000 0.400 115 N N 1.367 120.154 118.700 0.146 0.000 2.470 115 N HA 0.163 4.902 4.740 -0.000 0.000 0.268 115 N C 1.375 177.007 175.510 0.203 0.000 1.136 115 N CA 0.414 53.541 53.050 0.129 0.000 0.961 115 N CB 1.630 40.165 38.487 0.080 0.000 1.067 115 N HN 1.029 nan 8.380 nan 0.000 0.468 116 V N 1.847 121.890 119.914 0.216 0.000 2.626 116 V HA -0.083 4.037 4.120 -0.000 0.000 0.252 116 V C 1.471 177.658 176.094 0.155 0.000 1.067 116 V CA 1.497 63.988 62.300 0.320 0.000 1.081 116 V CB -0.589 31.392 31.823 0.264 0.000 0.686 116 V HN 0.643 nan 8.190 nan 0.000 0.468 117 E N 1.628 121.884 120.200 0.094 0.000 2.347 117 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 117 E C 1.947 178.560 176.600 0.021 0.000 1.008 117 E CA 1.178 57.607 56.400 0.047 0.000 0.852 117 E CB -0.065 29.659 29.700 0.039 0.000 0.783 117 E HN 0.884 nan 8.360 nan 0.000 0.505 118 S N -0.239 115.475 115.700 0.024 0.000 2.554 118 S HA 0.394 4.864 4.470 -0.000 0.000 0.226 118 S C 0.582 175.157 174.600 -0.042 0.000 0.980 118 S CA -0.498 57.700 58.200 -0.002 0.000 0.939 118 S CB 0.695 63.902 63.200 0.011 0.000 0.832 118 S HN 0.163 nan 8.310 nan 0.000 0.486 119 A N 1.936 124.703 122.820 -0.088 0.000 2.371 119 A HA 0.417 4.737 4.320 -0.000 0.000 0.257 119 A C 0.382 177.841 177.584 -0.209 0.000 1.089 119 A CA -0.480 51.407 52.037 -0.250 0.000 0.794 119 A CB 0.061 18.654 19.000 -0.678 0.000 1.029 119 A HN 0.559 nan 8.150 nan 0.000 0.488 120 E N 0.994 121.073 120.200 -0.202 0.000 2.534 120 E HA 0.096 4.445 4.350 -0.000 0.000 0.264 120 E C -0.858 175.667 176.600 -0.124 0.000 0.981 120 E CA 0.310 56.630 56.400 -0.133 0.000 0.948 120 E CB 0.196 29.834 29.700 -0.102 0.000 0.934 120 E HN 0.464 nan 8.360 nan 0.000 0.459 121 I N 5.545 126.062 120.570 -0.090 0.000 2.392 121 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 121 I C 0.126 176.187 176.117 -0.094 0.000 0.985 121 I CA -0.510 60.745 61.300 -0.076 0.000 1.221 121 I CB 1.233 39.190 38.000 -0.070 0.000 1.366 121 I HN 0.539 nan 8.210 nan 0.000 0.467 122 I N 4.185 124.691 120.570 -0.106 0.000 2.828 122 I HA 0.448 4.618 4.170 -0.000 0.000 0.302 122 I C -0.842 175.098 176.117 -0.295 0.000 1.101 122 I CA -0.083 61.067 61.300 -0.250 0.000 1.031 122 I CB 2.413 40.226 38.000 -0.312 0.000 1.231 122 I HN 0.446 nan 8.210 nan 0.000 0.427 123 T N 5.966 120.243 114.554 -0.461 0.000 2.807 123 T HA 0.596 4.945 4.350 -0.000 0.000 0.279 123 T C -1.141 173.167 174.700 -0.653 0.000 0.993 123 T CA -0.153 61.737 62.100 -0.349 0.000 0.970 123 T CB 0.737 69.482 68.868 -0.205 0.000 0.950 123 T HN 0.208 nan 8.240 nan 0.000 0.441 124 F N 0.804 120.763 119.950 0.014 0.000 2.529 124 F HA 0.562 5.089 4.527 -0.000 0.000 0.320 124 F C 1.156 176.946 175.800 -0.018 0.000 1.118 124 F CA -0.979 56.962 58.000 -0.099 0.000 0.915 124 F CB 1.677 40.474 39.000 -0.338 0.000 1.161 124 F HN 0.803 nan 8.300 nan 0.000 0.445 125 G N 1.668 110.547 108.800 0.130 0.000 2.390 125 G HA2 0.083 4.043 3.960 -0.000 0.000 0.299 125 G HA3 0.083 4.043 3.960 -0.000 0.000 0.299 125 G C 1.090 176.021 174.900 0.051 0.000 1.002 125 G CA 0.834 45.975 45.100 0.068 0.000 0.979 125 G HN 1.980 nan 8.290 nan 0.000 0.513 126 G N -1.903 106.914 108.800 0.029 0.000 2.143 126 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 126 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 126 G C 0.192 175.092 174.900 0.001 0.000 0.991 126 G CA 1.181 46.284 45.100 0.005 0.000 0.689 126 G HN 1.075 nan 8.290 nan 0.000 0.522 127 K N 0.126 120.546 120.400 0.034 0.000 2.371 127 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 127 K C -0.199 176.346 176.600 -0.093 0.000 0.934 127 K CA -0.714 55.550 56.287 -0.039 0.000 0.798 127 K CB 1.844 34.321 32.500 -0.038 0.000 1.204 127 K HN 0.266 nan 8.250 nan 0.000 0.427 128 E N 1.646 121.696 120.200 -0.250 0.000 2.266 128 E HA 0.266 4.616 4.350 -0.000 0.000 0.277 128 E C -1.131 175.186 176.600 -0.471 0.000 1.018 128 E CA -0.509 55.759 56.400 -0.220 0.000 0.840 128 E CB 0.934 30.547 29.700 -0.145 0.000 1.082 128 E HN 0.329 nan 8.360 nan 0.000 0.395 129 Y N 0.667 120.943 120.300 -0.040 0.000 2.477 129 Y HA 0.334 4.884 4.550 -0.001 0.000 0.347 129 Y C 0.171 176.082 175.900 0.017 0.000 0.981 129 Y CA -1.208 56.917 58.100 0.042 0.000 1.033 129 Y CB 1.275 39.788 38.460 0.088 0.000 1.245 129 Y HN 0.206 nan 8.280 nan 0.000 0.455 130 R N 2.173 122.782 120.500 0.182 0.000 2.340 130 R HA 0.333 4.673 4.340 -0.000 0.000 0.300 130 R C -0.271 176.051 176.300 0.038 0.000 1.069 130 R CA -0.532 55.575 56.100 0.012 0.000 0.984 130 R CB 1.080 31.385 30.300 0.007 0.000 1.003 130 R HN 0.730 nan 8.270 nan 0.000 0.459 131 R N 2.687 123.077 120.500 -0.183 0.000 2.393 131 R HA 0.379 4.719 4.340 -0.000 0.000 0.310 131 R C -1.157 174.877 176.300 -0.443 0.000 0.968 131 R CA -0.383 55.719 56.100 0.003 0.000 0.867 131 R CB 0.726 31.117 30.300 0.150 0.000 1.124 131 R HN 0.361 nan 8.270 nan 0.000 0.450 132 F N 3.465 123.470 119.950 0.093 0.000 2.500 132 F HA 0.257 4.784 4.527 -0.000 0.000 0.349 132 F C -0.250 175.546 175.800 -0.006 0.000 1.127 132 F CA -0.865 57.154 58.000 0.033 0.000 0.998 132 F CB 1.364 40.363 39.000 -0.000 0.000 1.237 132 F HN 0.585 nan 8.300 nan 0.000 0.439 133 H N 2.531 121.624 119.070 0.039 0.000 2.527 133 H HA 0.736 5.292 4.556 -0.000 0.000 0.321 133 H C -1.297 173.962 175.328 -0.115 0.000 1.087 133 H CA -0.472 55.551 56.048 -0.041 0.000 1.337 133 H CB 1.183 30.932 29.762 -0.021 0.000 1.440 133 H HN 0.383 nan 8.280 nan 0.000 0.490 134 V N 6.684 126.127 119.914 -0.785 0.000 2.495 134 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 134 V C -0.214 175.467 176.094 -0.687 0.000 1.031 134 V CA -0.857 61.026 62.300 -0.694 0.000 0.871 134 V CB 1.507 32.664 31.823 -1.111 0.000 0.988 134 V HN 0.810 nan 8.190 nan 0.000 0.432 135 R N 4.554 124.850 120.500 -0.340 0.000 2.532 135 R HA 0.756 5.096 4.340 -0.000 0.000 0.297 135 R C -1.856 174.390 176.300 -0.090 0.000 0.984 135 R CA -0.522 55.462 56.100 -0.194 0.000 0.884 135 R CB 1.546 31.796 30.300 -0.083 0.000 1.182 135 R HN 0.741 nan 8.270 nan 0.000 0.442 136 I N 2.964 123.522 120.570 -0.019 0.000 2.533 136 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 136 I C -0.428 175.778 176.117 0.149 0.000 1.056 136 I CA -0.782 60.566 61.300 0.079 0.000 1.057 136 I CB 2.377 40.450 38.000 0.122 0.000 1.240 136 I HN 0.545 nan 8.210 nan 0.000 0.423 137 E N 5.934 126.197 120.200 0.106 0.000 2.191 137 E HA 0.641 4.991 4.350 -0.000 0.000 0.278 137 E C -1.425 175.288 176.600 0.188 0.000 0.972 137 E CA -0.518 55.898 56.400 0.027 0.000 0.804 137 E CB 2.046 31.721 29.700 -0.040 0.000 1.110 137 E HN 0.411 nan 8.360 nan 0.000 0.394 138 F N -0.969 118.972 119.950 -0.015 0.000 2.711 138 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 138 F C -0.911 174.902 175.800 0.022 0.000 1.141 138 F CA -1.412 56.592 58.000 0.007 0.000 0.941 138 F CB 0.777 39.780 39.000 0.004 0.000 1.349 138 F HN 0.091 nan 8.300 nan 0.000 0.464 139 D N 1.162 121.677 120.400 0.192 0.000 2.302 139 D HA 0.195 4.835 4.640 -0.000 0.000 0.248 139 D C -0.083 176.306 176.300 0.147 0.000 1.094 139 D CA -0.250 53.809 54.000 0.098 0.000 0.897 139 D CB 1.085 41.946 40.800 0.102 0.000 1.200 139 D HN 0.470 nan 8.370 nan 0.000 0.429 140 R N 0.866 121.399 120.500 0.055 0.000 2.486 140 R HA 0.013 4.353 4.340 -0.000 0.000 0.304 140 R C -0.178 176.193 176.300 0.118 0.000 0.913 140 R CA 0.733 56.886 56.100 0.088 0.000 1.124 140 R CB 0.002 30.331 30.300 0.049 0.000 0.891 140 R HN 0.284 nan 8.270 nan 0.000 0.410 141 T N 2.303 116.944 114.554 0.144 0.000 2.847 141 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 141 T C -0.240 174.512 174.700 0.086 0.000 0.998 141 T CA -0.668 61.499 62.100 0.113 0.000 0.967 141 T CB 1.744 70.685 68.868 0.121 0.000 0.954 141 T HN 0.654 nan 8.240 nan 0.000 0.441 142 A N 1.904 124.763 122.820 0.066 0.000 2.511 142 A HA 0.565 4.884 4.320 -0.000 0.000 0.242 142 A C 1.573 179.189 177.584 0.053 0.000 1.069 142 A CA 0.593 52.663 52.037 0.055 0.000 0.763 142 A CB -0.670 18.357 19.000 0.045 0.000 1.001 142 A HN 1.696 nan 8.150 nan 0.000 0.498 143 G N 0.545 109.376 108.800 0.052 0.000 2.225 143 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.254 143 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.254 143 G C 0.563 175.496 174.900 0.056 0.000 0.988 143 G CA 0.575 45.705 45.100 0.050 0.000 0.625 143 G HN 2.305 nan 8.290 nan 0.000 0.527 144 V N -1.834 118.115 119.914 0.059 0.000 2.637 144 V HA 0.763 4.883 4.120 -0.000 0.000 0.296 144 V C 0.960 177.096 176.094 0.070 0.000 1.046 144 V CA 0.394 62.728 62.300 0.057 0.000 1.066 144 V CB 1.625 33.470 31.823 0.036 0.000 0.968 144 V HN 0.076 nan 8.190 nan 0.000 0.483 145 K N 2.403 122.851 120.400 0.079 0.000 2.521 145 K HA 0.267 4.587 4.320 -0.000 0.000 0.213 145 K C 0.218 176.880 176.600 0.103 0.000 1.223 145 K CA 0.339 56.678 56.287 0.087 0.000 1.013 145 K CB 0.813 33.357 32.500 0.074 0.000 1.017 145 K HN 1.055 nan 8.250 nan 0.000 0.591 146 E N 0.300 120.566 120.200 0.111 0.000 2.390 146 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 146 E C -1.406 175.230 176.600 0.061 0.000 0.939 146 E CA -1.023 55.431 56.400 0.090 0.000 0.769 146 E CB 1.763 31.554 29.700 0.151 0.000 1.251 146 E HN -0.121 nan 8.360 nan 0.000 0.450 147 L N 2.029 123.248 121.223 -0.007 0.000 2.341 147 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 147 L C -1.200 175.530 176.870 -0.233 0.000 1.005 147 L CA -0.327 54.480 54.840 -0.056 0.000 0.818 147 L CB 1.352 43.427 42.059 0.027 0.000 1.259 147 L HN 0.601 nan 8.230 nan 0.000 0.418 148 H N 5.793 124.668 119.070 -0.325 0.000 2.457 148 H HA 0.474 5.030 4.556 -0.000 0.000 0.335 148 H C -0.839 174.288 175.328 -0.334 0.000 1.115 148 H CA -0.663 55.184 56.048 -0.334 0.000 1.219 148 H CB 2.136 31.659 29.762 -0.398 0.000 1.471 148 H HN 0.495 nan 8.280 nan 0.000 0.491 149 I N 1.938 122.392 120.570 -0.193 0.000 2.339 149 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 149 I C 0.596 176.546 176.117 -0.277 0.000 0.994 149 I CA -0.449 60.645 61.300 -0.343 0.000 1.191 149 I CB 1.683 39.368 38.000 -0.526 0.000 1.343 149 I HN 0.601 nan 8.210 nan 0.000 0.458 150 G N 6.064 114.625 108.800 -0.398 0.000 2.335 150 G HA2 0.525 4.485 3.960 -0.000 0.000 0.314 150 G HA3 0.525 4.485 3.960 -0.000 0.000 0.314 150 G C -0.679 174.182 174.900 -0.064 0.000 1.129 150 G CA -0.286 44.673 45.100 -0.235 0.000 0.912 150 G HN 0.345 nan 8.290 nan 0.000 0.443 151 V N 3.371 123.249 119.914 -0.061 0.000 2.350 151 V HA 0.351 4.471 4.120 -0.000 0.000 0.276 151 V C -0.159 175.836 176.094 -0.165 0.000 1.028 151 V CA -0.562 61.674 62.300 -0.106 0.000 0.860 151 V CB 1.248 32.990 31.823 -0.135 0.000 0.990 151 V HN 0.483 nan 8.190 nan 0.000 0.453 152 V N 4.295 124.058 119.914 -0.253 0.000 2.444 152 V HA 0.673 4.793 4.120 -0.000 0.000 0.294 152 V C 0.707 176.577 176.094 -0.373 0.000 1.022 152 V CA -0.444 61.587 62.300 -0.447 0.000 0.850 152 V CB 1.782 33.050 31.823 -0.925 0.000 0.992 152 V HN 0.893 nan 8.190 nan 0.000 0.426 153 G N 2.022 110.644 108.800 -0.297 0.000 2.420 153 G HA2 0.509 4.469 3.960 -0.000 0.000 0.284 153 G HA3 0.509 4.469 3.960 -0.000 0.000 0.284 153 G C -0.943 173.850 174.900 -0.178 0.000 1.177 153 G CA -0.101 44.873 45.100 -0.211 0.000 0.841 153 G HN 0.659 nan 8.290 nan 0.000 0.527 154 D N 0.223 120.563 120.400 -0.101 0.000 2.420 154 D HA 0.246 4.886 4.640 -0.000 0.000 0.255 154 D C 0.163 176.512 176.300 0.081 0.000 1.185 154 D CA -0.853 53.138 54.000 -0.016 0.000 0.904 154 D CB -0.218 40.606 40.800 0.039 0.000 1.102 154 D HN 0.560 nan 8.370 nan 0.000 0.534 155 H N 1.007 120.074 119.070 -0.005 0.000 2.713 155 H HA -0.216 4.339 4.556 -0.000 0.000 0.311 155 H C -0.476 174.851 175.328 -0.001 0.000 1.175 155 H CA 0.620 56.668 56.048 0.001 0.000 1.143 155 H CB -1.106 28.662 29.762 0.011 0.000 1.434 155 H HN 0.227 nan 8.280 nan 0.000 0.418 156 L N 0.626 121.871 121.223 0.037 0.000 2.301 156 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 156 L C 0.238 177.136 176.870 0.047 0.000 1.022 156 L CA -0.571 54.291 54.840 0.036 0.000 0.854 156 L CB 0.968 43.015 42.059 -0.019 0.000 1.226 156 L HN 0.282 nan 8.230 nan 0.000 0.429 157 R N 4.250 124.793 120.500 0.071 0.000 2.267 157 R HA 0.367 4.707 4.340 -0.000 0.000 0.319 157 R C -1.918 174.468 176.300 0.143 0.000 1.067 157 R CA -0.204 55.936 56.100 0.067 0.000 0.936 157 R CB 0.397 30.724 30.300 0.045 0.000 1.006 157 R HN 0.711 nan 8.270 nan 0.000 0.452 158 Y N 3.174 123.451 120.300 -0.039 0.000 2.333 158 Y HA 0.200 4.750 4.550 -0.001 0.000 0.319 158 Y C -1.920 173.951 175.900 -0.048 0.000 1.200 158 Y CA -1.201 56.878 58.100 -0.035 0.000 1.084 158 Y CB 1.556 39.996 38.460 -0.034 0.000 1.268 158 Y HN 0.648 nan 8.280 nan 0.000 0.422 159 D N 4.127 124.098 120.400 -0.715 0.000 2.471 159 D HA 0.675 5.315 4.640 -0.000 0.000 0.245 159 D C -0.176 175.636 176.300 -0.812 0.000 1.116 159 D CA 0.731 54.395 54.000 -0.560 0.000 0.853 159 D CB 1.342 41.972 40.800 -0.283 0.000 1.123 159 D HN 1.051 nan 8.370 nan 0.000 0.540 160 G N 3.137 111.537 108.800 -0.668 0.000 2.343 160 G HA2 0.209 4.169 3.960 -0.000 0.000 0.289 160 G HA3 0.209 4.169 3.960 -0.000 0.000 0.289 160 G C -3.148 171.742 174.900 -0.018 0.000 1.295 160 G CA -0.860 44.012 45.100 -0.379 0.000 0.869 160 G HN 0.294 nan 8.290 nan 0.000 0.522 161 P HA 0.621 nan 4.420 nan 0.000 0.279 161 P C -0.549 176.677 177.300 -0.123 0.000 1.239 161 P CA -0.177 62.850 63.100 -0.122 0.000 0.789 161 P CB 1.355 32.915 31.700 -0.233 0.000 0.933 162 I N 2.155 122.485 120.570 -0.401 0.000 2.689 162 I HA 0.429 4.599 4.170 -0.000 0.000 0.299 162 I C -0.371 175.346 176.117 -0.667 0.000 1.059 162 I CA -0.920 60.174 61.300 -0.344 0.000 1.055 162 I CB 1.635 39.542 38.000 -0.155 0.000 1.243 162 I HN 0.163 nan 8.210 nan 0.000 0.425 163 F N 4.924 124.881 119.950 0.011 0.000 2.508 163 F HA 0.609 5.135 4.527 -0.000 0.000 0.325 163 F C -0.061 175.628 175.800 -0.186 0.000 1.090 163 F CA -0.592 57.353 58.000 -0.092 0.000 0.945 163 F CB 1.606 40.596 39.000 -0.018 0.000 1.156 163 F HN 0.069 nan 8.300 nan 0.000 0.463 164 I N 2.075 122.537 120.570 -0.179 0.000 2.509 164 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 164 I C -1.093 174.870 176.117 -0.257 0.000 1.020 164 I CA -0.464 60.684 61.300 -0.254 0.000 1.088 164 I CB 1.999 39.769 38.000 -0.384 0.000 1.267 164 I HN 0.524 nan 8.210 nan 0.000 0.430 165 D N 4.103 124.477 120.400 -0.044 0.000 2.583 165 D HA 0.300 4.940 4.640 -0.000 0.000 0.248 165 D C -0.898 175.561 176.300 0.264 0.000 1.209 165 D CA -0.265 53.854 54.000 0.198 0.000 0.848 165 D CB 1.492 42.390 40.800 0.163 0.000 1.431 165 D HN 0.491 nan 8.370 nan 0.000 0.436 166 N N 0.240 119.120 118.700 0.299 0.000 2.714 166 N HA -0.130 4.610 4.740 -0.000 0.000 0.253 166 N C -0.645 174.996 175.510 0.219 0.000 1.024 166 N CA 0.402 53.582 53.050 0.217 0.000 0.726 166 N CB -1.476 37.141 38.487 0.217 0.000 0.908 166 N HN 0.158 nan 8.380 nan 0.000 0.542 167 V N 1.107 121.152 119.914 0.219 0.000 2.439 167 V HA 0.176 4.296 4.120 -0.000 0.000 0.271 167 V C 1.032 177.190 176.094 0.106 0.000 1.040 167 V CA 0.152 62.589 62.300 0.228 0.000 1.002 167 V CB 0.528 32.550 31.823 0.332 0.000 1.000 167 V HN 0.187 nan 8.190 nan 0.000 0.477 168 R N 5.056 125.598 120.500 0.070 0.000 2.621 168 R HA 0.744 5.084 4.340 -0.000 0.000 0.292 168 R C -1.394 174.814 176.300 -0.153 0.000 0.969 168 R CA -0.723 55.321 56.100 -0.094 0.000 0.887 168 R CB 2.268 32.531 30.300 -0.062 0.000 1.180 168 R HN 0.555 nan 8.270 nan 0.000 0.450 169 L N 3.258 124.276 121.223 -0.342 0.000 2.365 169 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 169 L C -1.278 175.392 176.870 -0.333 0.000 1.000 169 L CA -0.867 53.841 54.840 -0.219 0.000 0.819 169 L CB 1.372 43.264 42.059 -0.278 0.000 1.284 169 L HN 0.528 nan 8.230 nan 0.000 0.418 170 Y N 1.378 121.647 120.300 -0.051 0.000 2.499 170 Y HA 0.520 5.070 4.550 -0.001 0.000 0.347 170 Y C -0.366 175.533 175.900 -0.002 0.000 0.987 170 Y CA -1.054 57.033 58.100 -0.023 0.000 1.044 170 Y CB 1.984 40.407 38.460 -0.062 0.000 1.245 170 Y HN 0.396 nan 8.280 nan 0.000 0.461 171 K N 0.881 121.426 120.400 0.243 0.000 2.259 171 K HA 0.748 5.068 4.320 -0.000 0.000 0.252 171 K C -0.868 175.909 176.600 0.294 0.000 0.936 171 K CA -1.313 55.099 56.287 0.209 0.000 0.810 171 K CB 2.281 34.840 32.500 0.098 0.000 1.143 171 K HN 0.530 nan 8.250 nan 0.000 0.427 172 R N 1.365 121.999 120.500 0.224 0.000 2.623 172 R HA 0.031 4.371 4.340 -0.000 0.000 0.271 172 R C -0.374 175.862 176.300 -0.108 0.000 1.043 172 R CA 0.508 56.512 56.100 -0.160 0.000 1.083 172 R CB 0.297 30.455 30.300 -0.237 0.000 0.974 172 R HN 0.873 nan 8.270 nan 0.000 0.436 173 T N 0.000 114.455 114.554 -0.166 0.000 3.816 173 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 173 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 173 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658