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 2wq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLXNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.019 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 R N 1.604 122.119 120.500 0.025 0.000 2.623 2 R HA 0.166 4.502 4.340 -0.007 0.000 0.271 2 R C -0.443 175.885 176.300 0.047 0.000 1.043 2 R CA -0.219 55.903 56.100 0.037 0.000 1.083 2 R CB 0.509 30.834 30.300 0.041 0.000 0.974 2 R HN 0.363 nan 8.270 nan 0.000 0.436 3 D N 2.416 122.850 120.400 0.057 0.000 2.325 3 D HA 0.100 4.736 4.640 -0.007 0.000 0.251 3 D C -0.379 175.987 176.300 0.109 0.000 1.196 3 D CA -0.611 53.420 54.000 0.053 0.000 0.866 3 D CB 0.731 41.553 40.800 0.037 0.000 1.101 3 D HN 0.536 nan 8.370 nan 0.000 0.476 4 c N 4.636 123.281 118.600 0.075 0.000 2.881 4 c HA 0.276 4.842 4.570 -0.007 0.000 0.290 4 c C 0.893 174.922 174.090 -0.102 0.000 1.362 4 c CA -0.506 55.906 56.329 0.139 0.000 1.757 4 c CB -1.124 41.473 42.510 0.145 0.000 2.265 4 c HN 0.427 nan 8.230 nan 0.000 0.600 5 R N 0.766 121.138 120.500 -0.214 0.000 2.449 5 R HA 0.157 4.493 4.340 -0.007 0.000 0.296 5 R C 1.163 176.993 176.300 -0.784 0.000 1.047 5 R CA -0.150 55.757 56.100 -0.323 0.000 1.018 5 R CB 0.717 30.904 30.300 -0.188 0.000 0.962 5 R HN 0.156 nan 8.270 nan 0.000 0.428 6 V N 2.234 121.736 119.914 -0.686 0.000 2.380 6 V HA -0.314 3.802 4.120 -0.007 0.000 0.251 6 V C 2.246 178.121 176.094 -0.366 0.000 1.063 6 V CA 2.447 64.295 62.300 -0.752 0.000 1.055 6 V CB -0.544 31.181 31.823 -0.165 0.000 0.657 6 V HN 0.954 nan 8.190 nan 0.000 0.455 7 S N 0.758 116.346 115.700 -0.186 0.000 2.469 7 S HA -0.168 4.298 4.470 -0.007 0.000 0.238 7 S C 1.940 176.479 174.600 -0.102 0.000 0.998 7 S CA 1.404 59.567 58.200 -0.061 0.000 0.957 7 S CB -0.530 62.641 63.200 -0.048 0.000 0.764 7 S HN 0.773 nan 8.310 nan 0.000 0.514 8 S N 0.302 115.873 115.700 -0.215 0.000 2.501 8 S HA 0.274 4.740 4.470 -0.007 0.000 0.220 8 S C 0.355 174.989 174.600 0.058 0.000 0.997 8 S CA -0.771 57.372 58.200 -0.096 0.000 0.919 8 S CB -0.798 62.348 63.200 -0.091 0.000 0.778 8 S HN 0.524 nan 8.310 nan 0.000 0.523 9 F N 3.120 123.084 119.950 0.023 0.000 2.543 9 F HA 0.286 4.809 4.527 -0.007 0.000 0.375 9 F C 1.281 177.054 175.800 -0.046 0.000 1.075 9 F CA -1.046 56.951 58.000 -0.005 0.000 1.225 9 F CB 0.538 39.553 39.000 0.025 0.000 1.099 9 F HN -0.061 nan 8.300 nan 0.000 0.561 10 R N 2.361 122.943 120.500 0.136 0.000 2.539 10 R HA 0.451 4.787 4.340 -0.007 0.000 0.275 10 R C -0.367 175.921 176.300 -0.019 0.000 1.077 10 R CA -0.509 55.602 56.100 0.018 0.000 1.097 10 R CB 1.181 31.485 30.300 0.007 0.000 1.018 10 R HN 0.555 nan 8.270 nan 0.000 0.483 11 V N -1.137 118.726 119.914 -0.086 0.000 3.164 11 V HA 0.478 4.594 4.120 -0.007 0.000 0.313 11 V C -0.580 175.459 176.094 -0.092 0.000 1.188 11 V CA -1.370 60.861 62.300 -0.114 0.000 1.058 11 V CB 1.647 33.324 31.823 -0.244 0.000 1.110 11 V HN 0.474 nan 8.190 nan 0.000 0.453 12 K N 1.724 122.067 120.400 -0.096 0.000 2.419 12 K HA 0.118 4.434 4.320 -0.007 0.000 0.282 12 K C 0.187 176.801 176.600 0.024 0.000 1.056 12 K CA 0.634 56.906 56.287 -0.026 0.000 1.035 12 K CB -0.206 32.285 32.500 -0.016 0.000 0.921 12 K HN 0.905 nan 8.250 nan 0.000 0.472 13 E N 4.212 124.431 120.200 0.033 0.000 2.414 13 E HA -0.076 4.270 4.350 -0.007 0.000 0.263 13 E C -0.456 176.199 176.600 0.092 0.000 1.000 13 E CA 0.076 56.500 56.400 0.039 0.000 0.914 13 E CB 0.247 29.965 29.700 0.030 0.000 0.948 13 E HN 0.682 nan 8.360 nan 0.000 0.444 14 N N 2.914 121.659 118.700 0.075 0.000 2.714 14 N HA -0.291 4.445 4.740 -0.007 0.000 0.252 14 N C -0.538 175.063 175.510 0.151 0.000 1.014 14 N CA 0.869 53.970 53.050 0.085 0.000 0.735 14 N CB -1.691 36.829 38.487 0.054 0.000 0.924 14 N HN 0.459 nan 8.380 nan 0.000 0.540 15 F N 1.363 121.344 119.950 0.052 0.000 2.623 15 F HA -0.027 4.496 4.527 -0.007 0.000 0.383 15 F C 0.804 176.691 175.800 0.144 0.000 1.077 15 F CA 0.236 58.308 58.000 0.119 0.000 1.268 15 F CB 0.477 39.496 39.000 0.033 0.000 1.053 15 F HN 0.023 nan 8.300 nan 0.000 0.571 16 D N 6.667 126.665 120.400 -0.669 0.000 2.460 16 D HA 0.152 4.788 4.640 -0.007 0.000 0.232 16 D C 0.549 176.353 176.300 -0.827 0.000 1.079 16 D CA -0.346 53.286 54.000 -0.612 0.000 0.864 16 D CB 1.292 41.760 40.800 -0.554 0.000 1.048 16 D HN 0.659 nan 8.370 nan 0.000 0.523 17 K N 1.881 121.934 120.400 -0.577 0.000 2.063 17 K HA -0.155 4.161 4.320 -0.007 0.000 0.208 17 K C 1.850 178.398 176.600 -0.088 0.000 1.048 17 K CA 1.472 57.594 56.287 -0.273 0.000 0.928 17 K CB 0.106 32.592 32.500 -0.023 0.000 0.713 17 K HN 0.405 nan 8.250 nan 0.000 0.442 18 A N 1.594 124.341 122.820 -0.122 0.000 1.877 18 A HA -0.173 4.143 4.320 -0.007 0.000 0.216 18 A C 2.038 179.572 177.584 -0.084 0.000 1.186 18 A CA 1.385 53.377 52.037 -0.075 0.000 0.620 18 A CB -0.395 18.549 19.000 -0.093 0.000 0.822 18 A HN 0.208 nan 8.150 nan 0.000 0.443 19 R N -2.364 118.008 120.500 -0.212 0.000 2.189 19 R HA -0.008 4.328 4.340 -0.007 0.000 0.223 19 R C 1.687 178.045 176.300 0.096 0.000 1.092 19 R CA 1.218 57.172 56.100 -0.243 0.000 0.989 19 R CB -0.299 29.531 30.300 -0.784 0.000 0.876 19 R HN 0.617 nan 8.270 nan 0.000 0.457 20 F N 1.560 121.552 119.950 0.070 0.000 2.710 20 F HA 0.021 4.544 4.527 -0.007 0.000 0.298 20 F C 1.129 177.104 175.800 0.291 0.000 1.137 20 F CA -0.191 58.016 58.000 0.345 0.000 1.444 20 F CB 0.250 39.415 39.000 0.274 0.000 1.111 20 F HN -0.127 nan 8.300 nan 0.000 0.580 21 S N 0.204 116.017 115.700 0.188 0.000 2.580 21 S HA 0.533 4.999 4.470 -0.007 0.000 0.266 21 S C 0.534 175.124 174.600 -0.017 0.000 1.354 21 S CA 0.003 58.290 58.200 0.146 0.000 1.008 21 S CB 0.730 63.989 63.200 0.097 0.000 0.898 21 S HN 0.897 nan 8.310 nan 0.000 0.555 22 G N 0.652 109.455 108.800 0.005 0.000 2.472 22 G HA2 0.003 3.959 3.960 -0.007 0.000 0.205 22 G HA3 0.003 3.959 3.960 -0.007 0.000 0.205 22 G C -0.486 174.302 174.900 -0.187 0.000 1.270 22 G CA -0.418 44.605 45.100 -0.128 0.000 0.974 22 G HN 1.231 nan 8.290 nan 0.000 0.542 23 T N 0.636 114.997 114.554 -0.322 0.000 2.771 23 T HA 0.535 4.881 4.350 -0.007 0.000 0.291 23 T C -0.783 173.610 174.700 -0.513 0.000 0.954 23 T CA 0.449 62.350 62.100 -0.332 0.000 1.045 23 T CB 0.852 69.547 68.868 -0.287 0.000 0.917 23 T HN 0.499 nan 8.240 nan 0.000 0.484 24 W N 2.286 123.407 121.300 -0.299 0.000 2.683 24 W HA 0.483 5.139 4.660 -0.007 0.000 0.329 24 W C -1.066 175.377 176.519 -0.127 0.000 1.037 24 W CA -1.081 56.133 57.345 -0.217 0.000 1.232 24 W CB 1.165 30.329 29.460 -0.493 0.000 1.390 24 W HN 0.613 nan 8.180 nan 0.000 0.465 25 Y N 2.495 123.047 120.300 0.421 0.000 2.326 25 Y HA 0.514 5.061 4.550 -0.006 0.000 0.337 25 Y C 0.734 176.985 175.900 0.586 0.000 1.023 25 Y CA -1.021 57.284 58.100 0.342 0.000 1.143 25 Y CB 0.960 39.404 38.460 -0.027 0.000 1.183 25 Y HN 0.460 nan 8.280 nan 0.000 0.485 26 A N 4.939 128.208 122.820 0.749 0.000 2.451 26 A HA 0.237 4.553 4.320 -0.007 0.000 0.266 26 A C 0.737 178.607 177.584 0.476 0.000 1.119 26 A CA -0.270 52.055 52.037 0.479 0.000 0.786 26 A CB 0.219 19.468 19.000 0.416 0.000 1.061 26 A HN 0.887 nan 8.150 nan 0.000 0.503 27 M N 1.249 121.028 119.600 0.299 0.000 2.534 27 M HA 0.261 4.737 4.480 -0.007 0.000 0.263 27 M C 0.748 177.129 176.300 0.135 0.000 1.152 27 M CA 1.062 56.503 55.300 0.235 0.000 1.145 27 M CB -0.588 32.121 32.600 0.181 0.000 1.333 27 M HN 0.851 nan 8.290 nan 0.000 0.477 28 A N 0.456 123.337 122.820 0.101 0.000 2.604 28 A HA 0.694 5.010 4.320 -0.007 0.000 0.295 28 A C -1.024 176.608 177.584 0.081 0.000 1.067 28 A CA -0.708 51.382 52.037 0.089 0.000 0.683 28 A CB 2.259 21.289 19.000 0.049 0.000 1.281 28 A HN 0.120 nan 8.150 nan 0.000 0.407 29 K N 1.143 121.564 120.400 0.036 0.000 2.501 29 K HA 0.403 4.719 4.320 -0.007 0.000 0.252 29 K C -1.446 174.961 176.600 -0.322 0.000 0.934 29 K CA -0.662 55.455 56.287 -0.284 0.000 0.797 29 K CB 1.741 33.927 32.500 -0.523 0.000 1.270 29 K HN 0.601 nan 8.250 nan 0.000 0.431 30 K N 3.841 123.862 120.400 -0.631 0.000 2.240 30 K HA 0.181 4.497 4.320 -0.007 0.000 0.271 30 K C -1.090 175.270 176.600 -0.400 0.000 1.018 30 K CA -0.271 55.618 56.287 -0.664 0.000 0.874 30 K CB 0.948 32.844 32.500 -1.006 0.000 1.098 30 K HN 0.666 nan 8.250 nan 0.000 0.458 31 D N 5.715 125.947 120.400 -0.280 0.000 2.304 31 D HA 0.269 4.905 4.640 -0.007 0.000 0.247 31 D C -1.962 174.265 176.300 -0.122 0.000 1.089 31 D CA -1.103 52.777 54.000 -0.199 0.000 0.910 31 D CB 1.424 42.133 40.800 -0.152 0.000 1.199 31 D HN 0.387 nan 8.370 nan 0.000 0.426 32 P HA 0.186 nan 4.420 nan 0.000 0.297 32 P C -0.471 176.812 177.300 -0.028 0.000 1.307 32 P CA -0.559 62.532 63.100 -0.015 0.000 0.773 32 P CB 1.078 32.815 31.700 0.061 0.000 1.265 33 E N -0.826 119.369 120.200 -0.008 0.000 2.413 33 E HA 0.297 4.643 4.350 -0.007 0.000 0.263 33 E C 0.591 177.193 176.600 0.005 0.000 1.015 33 E CA 0.356 56.753 56.400 -0.004 0.000 0.916 33 E CB -0.405 29.297 29.700 0.004 0.000 0.947 33 E HN 0.778 nan 8.360 nan 0.000 0.440 34 G N 2.759 111.565 108.800 0.010 0.000 2.359 34 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.298 34 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.298 34 G C 0.073 174.996 174.900 0.038 0.000 1.030 34 G CA 0.439 45.556 45.100 0.029 0.000 1.149 34 G HN 0.430 nan 8.290 nan 0.000 0.512 35 L N -1.890 119.340 121.223 0.012 0.000 2.506 35 L HA 0.697 5.033 4.340 -0.007 0.000 0.281 35 L C 1.099 178.021 176.870 0.087 0.000 1.228 35 L CA 0.320 55.159 54.840 -0.001 0.000 0.850 35 L CB 0.409 42.436 42.059 -0.054 0.000 1.110 35 L HN 0.155 nan 8.230 nan 0.000 0.496 36 F N 1.924 121.813 119.950 -0.101 0.000 2.495 36 F HA 0.447 4.972 4.527 -0.004 0.000 0.271 36 F C 0.645 176.409 175.800 -0.059 0.000 0.889 36 F CA -0.437 57.522 58.000 -0.068 0.000 1.129 36 F CB 0.394 39.351 39.000 -0.071 0.000 1.169 36 F HN 0.330 nan 8.300 nan 0.000 0.781 37 L N 2.475 123.618 121.223 -0.133 0.000 2.418 37 L HA 0.097 4.433 4.340 -0.007 0.000 0.274 37 L C 0.743 177.543 176.870 -0.118 0.000 1.135 37 L CA -0.101 54.635 54.840 -0.173 0.000 0.870 37 L CB 1.076 43.194 42.059 0.098 0.000 1.154 37 L HN 0.411 nan 8.230 nan 0.000 0.462 38 Q N 2.840 122.536 119.800 -0.173 0.000 2.252 38 Q HA 0.036 4.372 4.340 -0.007 0.000 0.195 38 Q C -0.276 175.661 176.000 -0.104 0.000 0.974 38 Q CA 1.251 56.968 55.803 -0.142 0.000 0.846 38 Q CB 0.580 29.211 28.738 -0.180 0.000 0.943 38 Q HN 0.854 nan 8.270 nan 0.000 0.516 39 D N -2.622 117.711 120.400 -0.111 0.000 2.768 39 D HA 0.230 4.866 4.640 -0.007 0.000 0.327 39 D C -0.940 175.294 176.300 -0.110 0.000 1.302 39 D CA -0.444 53.488 54.000 -0.114 0.000 0.897 39 D CB -0.253 40.461 40.800 -0.145 0.000 1.420 39 D HN 0.145 nan 8.370 nan 0.000 0.494 40 N N -0.963 117.610 118.700 -0.211 0.000 2.725 40 N HA -0.164 4.572 4.740 -0.007 0.000 0.249 40 N C -0.692 174.855 175.510 0.061 0.000 1.103 40 N CA 0.590 53.562 53.050 -0.130 0.000 0.707 40 N CB -1.140 37.368 38.487 0.034 0.000 1.043 40 N HN 0.469 nan 8.380 nan 0.000 0.553 41 I N 1.063 121.683 120.570 0.083 0.000 2.337 41 I HA 0.177 4.342 4.170 -0.007 0.000 0.291 41 I C 0.460 176.788 176.117 0.352 0.000 1.046 41 I CA -0.288 61.130 61.300 0.196 0.000 1.324 41 I CB 1.152 39.277 38.000 0.208 0.000 1.409 41 I HN -0.242 nan 8.210 nan 0.000 0.494 42 V N 6.073 126.101 119.914 0.191 0.000 2.531 42 V HA 0.708 4.824 4.120 -0.007 0.000 0.301 42 V C 0.101 176.180 176.094 -0.025 0.000 1.034 42 V CA -0.597 61.731 62.300 0.046 0.000 0.865 42 V CB 1.614 33.390 31.823 -0.079 0.000 0.995 42 V HN 0.804 nan 8.190 nan 0.000 0.424 43 A N 3.490 126.293 122.820 -0.028 0.000 2.325 43 A HA 0.908 5.224 4.320 -0.007 0.000 0.333 43 A C -0.606 176.946 177.584 -0.053 0.000 1.155 43 A CA -0.557 51.444 52.037 -0.059 0.000 0.814 43 A CB 1.527 20.512 19.000 -0.026 0.000 1.206 43 A HN 0.811 nan 8.150 nan 0.000 0.482 44 E N 1.216 121.346 120.200 -0.117 0.000 2.220 44 E HA 0.582 4.927 4.350 -0.007 0.000 0.256 44 E C -1.819 174.729 176.600 -0.087 0.000 0.881 44 E CA -0.166 56.199 56.400 -0.059 0.000 0.766 44 E CB 0.479 30.123 29.700 -0.093 0.000 1.187 44 E HN 0.416 nan 8.360 nan 0.000 0.419 45 F N 2.095 122.048 119.950 0.005 0.000 2.399 45 F HA 0.587 5.110 4.527 -0.007 0.000 0.334 45 F C 0.452 176.282 175.800 0.049 0.000 1.097 45 F CA -0.182 57.861 58.000 0.072 0.000 1.076 45 F CB 1.861 40.963 39.000 0.171 0.000 1.162 45 F HN 0.292 nan 8.300 nan 0.000 0.495 46 S N 1.307 117.134 115.700 0.211 0.000 2.588 46 S HA 0.677 5.143 4.470 -0.007 0.000 0.275 46 S C -1.540 173.145 174.600 0.142 0.000 1.130 46 S CA -0.782 57.498 58.200 0.133 0.000 0.855 46 S CB 2.335 65.572 63.200 0.061 0.000 1.116 46 S HN 0.436 nan 8.310 nan 0.000 0.472 47 V N 2.615 122.589 119.914 0.100 0.000 2.638 47 V HA 0.575 4.691 4.120 -0.007 0.000 0.306 47 V C -1.397 174.734 176.094 0.061 0.000 1.052 47 V CA -0.847 61.505 62.300 0.087 0.000 0.885 47 V CB 1.752 33.620 31.823 0.074 0.000 0.999 47 V HN 1.058 nan 8.190 nan 0.000 0.424 48 D N 4.394 124.832 120.400 0.063 0.000 2.451 48 D HA 0.260 4.896 4.640 -0.007 0.000 0.259 48 D C 0.760 177.085 176.300 0.041 0.000 1.201 48 D CA -0.279 53.750 54.000 0.049 0.000 1.028 48 D CB 0.695 41.526 40.800 0.052 0.000 1.095 48 D HN 0.380 nan 8.370 nan 0.000 0.539 49 E N -0.872 119.348 120.200 0.033 0.000 2.150 49 E HA -0.124 4.222 4.350 -0.007 0.000 0.193 49 E C 2.000 178.619 176.600 0.031 0.000 0.985 49 E CA 1.688 58.104 56.400 0.027 0.000 0.814 49 E CB -0.742 28.970 29.700 0.021 0.000 0.752 49 E HN 0.769 nan 8.360 nan 0.000 0.466 50 T N -2.738 111.840 114.554 0.039 0.000 3.007 50 T HA 0.047 4.393 4.350 -0.007 0.000 0.270 50 T C 1.486 176.219 174.700 0.055 0.000 1.107 50 T CA 1.295 63.422 62.100 0.045 0.000 1.118 50 T CB 0.043 68.941 68.868 0.049 0.000 0.889 50 T HN 0.245 nan 8.240 nan 0.000 0.506 51 G N 0.359 109.195 108.800 0.060 0.000 2.163 51 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.213 51 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.213 51 G C -0.233 174.729 174.900 0.102 0.000 0.991 51 G CA 0.046 45.189 45.100 0.072 0.000 0.653 51 G HN 0.845 nan 8.290 nan 0.000 0.518 52 Q N 0.337 120.199 119.800 0.104 0.000 2.267 52 Q HA 0.663 4.999 4.340 -0.007 0.000 0.255 52 Q C 0.598 176.676 176.000 0.131 0.000 0.923 52 Q CA -0.577 55.305 55.803 0.132 0.000 0.925 52 Q CB 0.555 29.369 28.738 0.126 0.000 1.195 52 Q HN 0.485 nan 8.270 nan 0.000 0.417 53 M N 2.940 122.627 119.600 0.145 0.000 2.249 53 M HA 0.312 4.788 4.480 -0.007 0.000 0.351 53 M C -0.954 175.541 176.300 0.324 0.000 1.180 53 M CA 0.115 55.508 55.300 0.155 0.000 1.127 53 M CB 0.895 33.459 32.600 -0.061 0.000 1.546 53 M HN 0.813 nan 8.290 nan 0.000 0.461 54 S N 2.945 118.823 115.700 0.297 0.000 2.638 54 S HA 0.996 5.462 4.470 -0.007 0.000 0.274 54 S C -1.329 173.313 174.600 0.069 0.000 1.157 54 S CA -0.669 57.645 58.200 0.191 0.000 0.826 54 S CB 1.781 65.004 63.200 0.038 0.000 1.139 54 S HN 1.062 nan 8.310 nan 0.000 0.474 55 A N 0.621 123.333 122.820 -0.179 0.000 2.609 55 A HA 0.933 5.249 4.320 -0.007 0.000 0.291 55 A C -0.371 176.984 177.584 -0.381 0.000 1.096 55 A CA -0.381 51.409 52.037 -0.412 0.000 0.684 55 A CB 1.178 19.615 19.000 -0.939 0.000 1.282 55 A HN 1.808 nan 8.150 nan 0.000 0.412 56 T N -1.485 112.867 114.554 -0.336 0.000 2.924 56 T HA 0.927 5.273 4.350 -0.007 0.000 0.291 56 T C -0.320 174.233 174.700 -0.245 0.000 1.045 56 T CA -0.147 61.789 62.100 -0.272 0.000 1.015 56 T CB 1.808 70.566 68.868 -0.183 0.000 1.103 56 T HN 2.294 nan 8.240 nan 0.000 0.496 57 A N 1.634 124.342 122.820 -0.188 0.000 2.549 57 A HA 0.812 5.128 4.320 -0.007 0.000 0.297 57 A C -0.937 176.599 177.584 -0.080 0.000 1.061 57 A CA -1.209 50.753 52.037 -0.126 0.000 0.690 57 A CB 1.501 20.428 19.000 -0.122 0.000 1.287 57 A HN 1.146 nan 8.150 nan 0.000 0.402 58 K N 0.901 121.275 120.400 -0.044 0.000 2.316 58 K HA 0.883 5.198 4.320 -0.007 0.000 0.251 58 K C -0.120 176.482 176.600 0.004 0.000 0.934 58 K CA -0.447 55.827 56.287 -0.021 0.000 0.802 58 K CB 2.441 34.935 32.500 -0.010 0.000 1.171 58 K HN 1.640 nan 8.250 nan 0.000 0.426 59 G N 1.026 109.817 108.800 -0.015 0.000 2.368 59 G HA2 0.219 4.175 3.960 -0.007 0.000 0.293 59 G HA3 0.219 4.175 3.960 -0.007 0.000 0.293 59 G C -1.811 173.048 174.900 -0.068 0.000 1.467 59 G CA -1.227 43.862 45.100 -0.018 0.000 0.804 59 G HN 0.636 nan 8.290 nan 0.000 0.535 60 R N -0.171 120.289 120.500 -0.066 0.000 2.401 60 R HA 0.493 4.829 4.340 -0.007 0.000 0.299 60 R C 0.319 176.469 176.300 -0.250 0.000 1.064 60 R CA -0.158 55.870 56.100 -0.120 0.000 1.000 60 R CB 0.516 30.748 30.300 -0.114 0.000 0.973 60 R HN 0.871 nan 8.270 nan 0.000 0.438 61 V N 1.589 121.291 119.914 -0.353 0.000 2.960 61 V HA 0.580 4.696 4.120 -0.007 0.000 0.315 61 V C -0.319 175.507 176.094 -0.446 0.000 1.087 61 V CA -1.186 60.760 62.300 -0.591 0.000 0.982 61 V CB 1.933 33.115 31.823 -1.068 0.000 1.039 61 V HN 0.750 nan 8.190 nan 0.000 0.437 62 R N 2.188 122.451 120.500 -0.394 0.000 2.216 62 R HA 0.491 4.827 4.340 -0.007 0.000 0.332 62 R C 0.383 176.670 176.300 -0.021 0.000 1.056 62 R CA -0.336 55.666 56.100 -0.164 0.000 0.901 62 R CB 1.199 31.460 30.300 -0.064 0.000 1.039 62 R HN 0.796 nan 8.270 nan 0.000 0.456 63 L N 2.941 124.155 121.223 -0.015 0.000 2.185 63 L HA 0.168 4.504 4.340 -0.007 0.000 0.198 63 L C 0.591 177.579 176.870 0.195 0.000 1.079 63 L CA 0.906 55.834 54.840 0.147 0.000 0.780 63 L CB 0.081 42.234 42.059 0.156 0.000 0.955 63 L HN 0.426 nan 8.230 nan 0.000 0.462 67 W N 1.845 123.151 121.300 0.010 0.000 2.687 67 W HA 0.371 5.026 4.660 -0.008 0.000 0.328 67 W C -1.805 174.726 176.519 0.021 0.000 1.012 67 W CA -0.276 57.080 57.345 0.019 0.000 1.262 67 W CB 1.095 30.570 29.460 0.025 0.000 1.331 67 W HN -0.064 nan 8.180 nan 0.000 0.433 68 D N 3.446 123.597 120.400 -0.416 0.000 2.299 68 D HA 0.638 5.274 4.640 -0.007 0.000 0.243 68 D C -0.951 174.776 176.300 -0.955 0.000 0.982 68 D CA -0.414 53.243 54.000 -0.572 0.000 0.924 68 D CB 2.917 43.532 40.800 -0.309 0.000 1.238 68 D HN 0.146 nan 8.370 nan 0.000 0.484 69 V N 0.141 119.679 119.914 -0.626 0.000 3.120 69 V HA 0.255 4.371 4.120 -0.007 0.000 0.303 69 V C -1.012 174.968 176.094 -0.189 0.000 1.238 69 V CA -0.685 61.340 62.300 -0.458 0.000 1.008 69 V CB 2.077 33.609 31.823 -0.484 0.000 1.064 69 V HN 0.791 nan 8.190 nan 0.000 0.434 70 c N 4.459 123.016 118.600 -0.072 0.000 2.629 70 c HA 0.790 5.356 4.570 -0.007 0.000 0.410 70 c C 0.653 174.719 174.090 -0.039 0.000 1.339 70 c CA 0.203 56.511 56.329 -0.035 0.000 1.810 70 c CB -0.637 41.864 42.510 -0.015 0.000 2.549 70 c HN 1.057 nan 8.230 nan 0.000 0.589 71 A N 3.355 126.145 122.820 -0.050 0.000 2.475 71 A HA 0.702 5.017 4.320 -0.007 0.000 0.301 71 A C -1.170 176.400 177.584 -0.024 0.000 1.059 71 A CA -0.504 51.517 52.037 -0.028 0.000 0.710 71 A CB 0.971 19.959 19.000 -0.020 0.000 1.288 71 A HN 0.804 nan 8.150 nan 0.000 0.408 72 D N 2.395 122.783 120.400 -0.019 0.000 2.233 72 D HA 0.512 5.148 4.640 -0.007 0.000 0.240 72 D C -0.435 175.834 176.300 -0.051 0.000 1.074 72 D CA -0.031 53.947 54.000 -0.038 0.000 0.838 72 D CB 1.474 42.252 40.800 -0.036 0.000 1.124 72 D HN 0.337 nan 8.370 nan 0.000 0.475 73 M N 1.325 120.874 119.600 -0.086 0.000 2.644 73 M HA 0.494 4.970 4.480 -0.007 0.000 0.316 73 M C -0.355 175.757 176.300 -0.313 0.000 1.200 73 M CA -1.119 54.093 55.300 -0.146 0.000 0.944 73 M CB 2.063 34.626 32.600 -0.061 0.000 1.691 73 M HN -0.000 nan 8.290 nan 0.000 0.471 74 V N 0.314 119.878 119.914 -0.584 0.000 2.709 74 V HA 0.916 5.031 4.120 -0.007 0.000 0.308 74 V C 0.023 175.480 176.094 -1.061 0.000 1.062 74 V CA -0.782 61.005 62.300 -0.854 0.000 0.901 74 V CB 2.115 33.270 31.823 -1.114 0.000 1.003 74 V HN 1.003 nan 8.190 nan 0.000 0.425 75 G N 1.401 109.714 108.800 -0.811 0.000 2.638 75 G HA2 0.724 4.680 3.960 -0.007 0.000 0.302 75 G HA3 0.724 4.680 3.960 -0.007 0.000 0.302 75 G C -0.653 173.817 174.900 -0.718 0.000 1.365 75 G CA -0.437 44.200 45.100 -0.772 0.000 0.987 75 G HN 0.808 nan 8.290 nan 0.000 0.495 76 T N -1.037 113.170 114.554 -0.579 0.000 2.841 76 T HA 0.714 5.060 4.350 -0.007 0.000 0.283 76 T C -0.958 173.473 174.700 -0.448 0.000 1.000 76 T CA -0.706 61.188 62.100 -0.343 0.000 0.977 76 T CB 1.424 70.310 68.868 0.030 0.000 0.979 76 T HN 0.225 nan 8.240 nan 0.000 0.446 77 F N 1.230 121.172 119.950 -0.014 0.000 2.427 77 F HA 0.508 5.032 4.527 -0.005 0.000 0.346 77 F C 0.901 176.788 175.800 0.145 0.000 1.120 77 F CA -0.763 57.244 58.000 0.011 0.000 1.033 77 F CB 1.994 40.836 39.000 -0.263 0.000 1.126 77 F HN 0.527 nan 8.300 nan 0.000 0.462 78 T N 2.980 117.770 114.554 0.393 0.000 2.795 78 T HA 0.213 4.559 4.350 -0.007 0.000 0.282 78 T C -0.498 174.481 174.700 0.465 0.000 0.980 78 T CA -0.792 61.514 62.100 0.344 0.000 1.012 78 T CB 0.589 69.593 68.868 0.227 0.000 0.936 78 T HN 0.335 nan 8.240 nan 0.000 0.457 79 D N 2.650 123.286 120.400 0.393 0.000 2.382 79 D HA 0.313 4.949 4.640 -0.007 0.000 0.240 79 D C 0.928 177.291 176.300 0.104 0.000 1.146 79 D CA 0.118 54.284 54.000 0.275 0.000 0.897 79 D CB 0.866 41.793 40.800 0.211 0.000 1.197 79 D HN 0.622 nan 8.370 nan 0.000 0.432 80 T N -2.070 112.453 114.554 -0.051 0.000 2.807 80 T HA 0.262 4.608 4.350 -0.007 0.000 0.277 80 T C 0.938 175.588 174.700 -0.083 0.000 1.006 80 T CA -0.703 61.368 62.100 -0.048 0.000 1.006 80 T CB 1.238 70.067 68.868 -0.065 0.000 1.274 80 T HN 0.054 nan 8.240 nan 0.000 0.569 81 E N 0.574 120.733 120.200 -0.068 0.000 2.265 81 E HA -0.039 4.307 4.350 -0.007 0.000 0.196 81 E C 0.253 176.787 176.600 -0.111 0.000 0.996 81 E CA 0.788 57.146 56.400 -0.069 0.000 0.832 81 E CB -0.153 29.517 29.700 -0.050 0.000 0.756 81 E HN 0.630 nan 8.360 nan 0.000 0.491 82 D N 0.514 120.806 120.400 -0.179 0.000 2.274 82 D HA 0.061 4.697 4.640 -0.007 0.000 0.239 82 D C -1.736 174.384 176.300 -0.300 0.000 1.104 82 D CA -2.257 51.603 54.000 -0.233 0.000 0.840 82 D CB 1.763 42.373 40.800 -0.317 0.000 1.100 82 D HN -0.165 nan 8.370 nan 0.000 0.477 83 P HA -0.040 nan 4.420 nan 0.000 0.225 83 P C 0.582 177.761 177.300 -0.202 0.000 1.148 83 P CA 0.495 63.518 63.100 -0.129 0.000 0.779 83 P CB 0.354 32.074 31.700 0.034 0.000 0.780 84 A N -0.854 121.770 122.820 -0.326 0.000 2.348 84 A HA 0.146 4.462 4.320 -0.007 0.000 0.224 84 A C 0.849 178.078 177.584 -0.592 0.000 1.227 84 A CA 0.120 51.898 52.037 -0.433 0.000 0.885 84 A CB -0.173 18.643 19.000 -0.307 0.000 0.933 84 A HN 0.100 nan 8.150 nan 0.000 0.506 85 K N -0.069 119.878 120.400 -0.754 0.000 2.274 85 K HA 0.633 4.949 4.320 -0.007 0.000 0.262 85 K C -1.637 174.638 176.600 -0.541 0.000 0.961 85 K CA -0.214 55.737 56.287 -0.560 0.000 0.833 85 K CB 1.386 33.466 32.500 -0.700 0.000 1.102 85 K HN 0.216 nan 8.250 nan 0.000 0.436 86 F N 0.910 121.030 119.950 0.283 0.000 2.611 86 F HA 0.437 4.959 4.527 -0.008 0.000 0.324 86 F C 0.196 176.226 175.800 0.383 0.000 1.061 86 F CA -1.161 57.030 58.000 0.319 0.000 0.954 86 F CB 1.325 40.547 39.000 0.368 0.000 1.301 86 F HN 0.002 nan 8.300 nan 0.000 0.482 87 K N 2.240 122.956 120.400 0.525 0.000 2.265 87 K HA 0.395 4.711 4.320 -0.007 0.000 0.267 87 K C -0.985 175.825 176.600 0.350 0.000 0.994 87 K CA -0.322 56.194 56.287 0.381 0.000 0.860 87 K CB 1.877 34.531 32.500 0.257 0.000 1.099 87 K HN 0.710 nan 8.250 nan 0.000 0.448 88 M N 3.596 123.371 119.600 0.293 0.000 2.066 88 M HA 0.174 4.650 4.480 -0.007 0.000 0.340 88 M C -0.417 175.938 176.300 0.092 0.000 1.053 88 M CA -0.504 54.823 55.300 0.044 0.000 0.983 88 M CB 0.600 33.227 32.600 0.044 0.000 1.520 88 M HN 0.348 nan 8.290 nan 0.000 0.428 89 K N 5.489 125.901 120.400 0.020 0.000 2.234 89 K HA 0.307 4.623 4.320 -0.007 0.000 0.282 89 K C -1.791 174.877 176.600 0.114 0.000 1.039 89 K CA -0.276 56.073 56.287 0.102 0.000 0.928 89 K CB 0.661 33.257 32.500 0.159 0.000 1.039 89 K HN 0.671 nan 8.250 nan 0.000 0.470 90 Y N 1.757 122.092 120.300 0.059 0.000 2.581 90 Y HA 0.741 5.290 4.550 -0.003 0.000 0.345 90 Y C -1.518 174.468 175.900 0.142 0.000 1.036 90 Y CA -1.282 56.736 58.100 -0.135 0.000 1.042 90 Y CB 0.928 39.255 38.460 -0.221 0.000 1.289 90 Y HN 0.719 nan 8.280 nan 0.000 0.471 91 W N 0.655 121.952 121.300 -0.006 0.000 3.005 91 W HA 0.838 5.497 4.660 -0.002 0.000 0.343 91 W C -1.181 175.335 176.519 -0.006 0.000 1.243 91 W CA -1.826 55.469 57.345 -0.083 0.000 1.186 91 W CB 0.935 30.316 29.460 -0.133 0.000 1.453 91 W HN 0.878 nan 8.180 nan 0.000 0.575 92 G N 0.393 109.285 108.800 0.153 0.000 2.412 92 G HA2 0.427 4.383 3.960 -0.007 0.000 0.318 92 G HA3 0.427 4.383 3.960 -0.007 0.000 0.318 92 G C 0.519 175.492 174.900 0.123 0.000 1.146 92 G CA -0.388 44.742 45.100 0.050 0.000 0.882 92 G HN 1.416 nan 8.290 nan 0.000 0.501 93 V N -0.798 119.140 119.914 0.039 0.000 2.594 93 V HA 0.186 4.302 4.120 -0.007 0.000 0.253 93 V C 1.456 177.547 176.094 -0.005 0.000 1.069 93 V CA 1.432 63.770 62.300 0.064 0.000 1.082 93 V CB -1.138 30.698 31.823 0.023 0.000 0.680 93 V HN 0.892 nan 8.190 nan 0.000 0.469 94 A N 0.410 123.150 122.820 -0.133 0.000 2.301 94 A HA 0.597 4.913 4.320 -0.007 0.000 0.298 94 A C 1.464 178.822 177.584 -0.378 0.000 1.185 94 A CA 0.363 52.200 52.037 -0.332 0.000 0.830 94 A CB 0.910 19.493 19.000 -0.695 0.000 1.112 94 A HN 0.412 nan 8.150 nan 0.000 0.508 95 S N 1.578 117.150 115.700 -0.214 0.000 2.374 95 S HA -0.244 4.222 4.470 -0.007 0.000 0.227 95 S C 1.330 175.899 174.600 -0.053 0.000 1.037 95 S CA 2.328 60.486 58.200 -0.070 0.000 1.024 95 S CB -0.681 62.546 63.200 0.046 0.000 0.861 95 S HN 0.983 nan 8.310 nan 0.000 0.456 96 F N 1.156 121.149 119.950 0.071 0.000 2.661 96 F HA 0.397 4.919 4.527 -0.008 0.000 0.298 96 F C 0.569 176.419 175.800 0.084 0.000 1.137 96 F CA -0.549 57.494 58.000 0.071 0.000 1.454 96 F CB -0.927 38.123 39.000 0.083 0.000 1.103 96 F HN -0.009 nan 8.300 nan 0.000 0.577 97 L N 1.317 122.442 121.223 -0.163 0.000 2.464 97 L HA 0.099 4.435 4.340 -0.007 0.000 0.264 97 L C 0.847 177.684 176.870 -0.055 0.000 1.199 97 L CA -0.372 54.471 54.840 0.004 0.000 0.818 97 L CB 0.267 42.317 42.059 -0.015 0.000 1.102 97 L HN 0.175 nan 8.230 nan 0.000 0.473 98 Q N 2.360 122.003 119.800 -0.262 0.000 2.283 98 Q HA 0.034 4.370 4.340 -0.007 0.000 0.301 98 Q C -0.832 175.037 176.000 -0.219 0.000 1.063 98 Q CA 0.587 56.153 55.803 -0.396 0.000 0.952 98 Q CB 0.505 28.657 28.738 -0.976 0.000 1.166 98 Q HN 0.508 nan 8.270 nan 0.000 0.381 99 K N 1.964 122.218 120.400 -0.242 0.000 2.443 99 K HA 0.925 5.241 4.320 -0.007 0.000 0.251 99 K C -0.548 175.620 176.600 -0.720 0.000 0.972 99 K CA -0.663 55.338 56.287 -0.476 0.000 0.833 99 K CB 2.097 34.474 32.500 -0.204 0.000 1.317 99 K HN 0.672 nan 8.250 nan 0.000 0.441 100 G N 0.518 108.630 108.800 -1.147 0.000 2.323 100 G HA2 0.230 4.185 3.960 -0.007 0.000 0.291 100 G HA3 0.230 4.185 3.960 -0.007 0.000 0.291 100 G C -2.006 172.618 174.900 -0.461 0.000 1.278 100 G CA -1.110 43.591 45.100 -0.665 0.000 0.860 100 G HN 0.611 nan 8.290 nan 0.000 0.504 101 N N 0.874 119.541 118.700 -0.056 0.000 2.519 101 N HA 0.533 5.269 4.740 -0.007 0.000 0.286 101 N C -2.044 173.591 175.510 0.208 0.000 1.079 101 N CA -0.651 52.461 53.050 0.104 0.000 0.878 101 N CB 2.274 40.794 38.487 0.056 0.000 1.375 101 N HN 0.371 nan 8.380 nan 0.000 0.514 102 D N 0.425 121.009 120.400 0.307 0.000 2.457 102 D HA 0.252 4.888 4.640 -0.007 0.000 0.240 102 D C -0.565 175.872 176.300 0.227 0.000 1.041 102 D CA -0.431 53.724 54.000 0.258 0.000 0.861 102 D CB 1.359 42.369 40.800 0.350 0.000 1.394 102 D HN 0.289 nan 8.370 nan 0.000 0.473 103 D N 0.287 120.757 120.400 0.116 0.000 2.449 103 D HA 0.063 4.699 4.640 -0.007 0.000 0.236 103 D C -0.155 176.243 176.300 0.164 0.000 1.149 103 D CA 0.799 54.879 54.000 0.132 0.000 0.878 103 D CB 0.335 41.077 40.800 -0.096 0.000 1.198 103 D HN 0.344 nan 8.370 nan 0.000 0.446 104 H N 0.978 120.236 119.070 0.313 0.000 3.172 104 H HA 0.284 4.836 4.556 -0.007 0.000 0.322 104 H C -1.464 174.215 175.328 0.585 0.000 1.003 104 H CA -0.783 55.489 56.048 0.374 0.000 1.466 104 H CB 0.375 30.472 29.762 0.559 0.000 1.673 104 H HN 0.203 nan 8.280 nan 0.000 0.512 105 W N 6.152 127.434 121.300 -0.030 0.000 2.475 105 W HA 0.337 4.992 4.660 -0.008 0.000 0.317 105 W C -0.796 175.610 176.519 -0.188 0.000 1.046 105 W CA -1.296 56.028 57.345 -0.035 0.000 1.215 105 W CB 0.936 30.429 29.460 0.054 0.000 1.335 105 W HN 0.452 nan 8.180 nan 0.000 0.471 106 I N 4.982 125.476 120.570 -0.127 0.000 2.278 106 I HA -0.009 4.157 4.170 -0.007 0.000 0.296 106 I C 1.011 177.006 176.117 -0.203 0.000 1.121 106 I CA -0.281 60.795 61.300 -0.373 0.000 1.267 106 I CB -0.229 37.158 38.000 -1.020 0.000 1.447 106 I HN 0.221 nan 8.210 nan 0.000 0.509 107 V N 4.600 124.481 119.914 -0.055 0.000 2.358 107 V HA -0.120 3.996 4.120 -0.007 0.000 0.246 107 V C 0.735 176.803 176.094 -0.044 0.000 1.047 107 V CA 1.706 63.996 62.300 -0.016 0.000 1.035 107 V CB -0.381 31.447 31.823 0.009 0.000 0.658 107 V HN 0.793 nan 8.190 nan 0.000 0.452 108 D N -2.591 117.787 120.400 -0.036 0.000 2.663 108 D HA 0.507 5.142 4.640 -0.007 0.000 0.233 108 D C -0.917 175.333 176.300 -0.084 0.000 1.240 108 D CA 0.008 54.006 54.000 -0.003 0.000 0.774 108 D CB 2.291 43.175 40.800 0.140 0.000 1.443 108 D HN 0.077 nan 8.370 nan 0.000 0.441 109 T N 0.128 114.520 114.554 -0.270 0.000 2.893 109 T HA 0.381 4.727 4.350 -0.007 0.000 0.337 109 T C -1.335 172.919 174.700 -0.743 0.000 1.587 109 T CA -0.490 61.230 62.100 -0.633 0.000 1.066 109 T CB 1.052 69.683 68.868 -0.395 0.000 1.414 109 T HN 0.387 nan 8.240 nan 0.000 0.488 110 D N 1.412 121.294 120.400 -0.863 0.000 2.440 110 D HA 0.152 4.788 4.640 -0.007 0.000 0.216 110 D C 0.735 177.018 176.300 -0.029 0.000 1.150 110 D CA -0.145 53.655 54.000 -0.332 0.000 0.832 110 D CB -0.378 40.354 40.800 -0.114 0.000 0.992 110 D HN 0.670 nan 8.370 nan 0.000 0.502 111 Y N 0.586 120.959 120.300 0.122 0.000 3.300 111 Y HA -0.370 4.175 4.550 -0.007 0.000 0.453 111 Y C 1.273 177.249 175.900 0.127 0.000 1.180 111 Y CA 1.635 59.892 58.100 0.261 0.000 2.522 111 Y CB -1.703 36.844 38.460 0.144 0.000 0.854 111 Y HN 0.379 nan 8.280 nan 0.000 0.511 112 D N -1.519 118.992 120.400 0.185 0.000 2.398 112 D HA 0.239 4.875 4.640 -0.007 0.000 0.210 112 D C 1.141 177.455 176.300 0.023 0.000 1.094 112 D CA 1.268 55.289 54.000 0.035 0.000 0.839 112 D CB 0.015 40.841 40.800 0.044 0.000 0.963 112 D HN 0.481 nan 8.370 nan 0.000 0.506 113 T N -1.497 113.140 114.554 0.139 0.000 3.449 113 T HA 0.169 4.515 4.350 -0.007 0.000 0.268 113 T C -0.409 174.557 174.700 0.444 0.000 0.996 113 T CA 0.193 62.429 62.100 0.226 0.000 1.125 113 T CB 0.423 69.453 68.868 0.270 0.000 1.172 113 T HN 0.298 nan 8.240 nan 0.000 0.430 114 Y N 0.649 121.192 120.300 0.404 0.000 2.581 114 Y HA 0.886 5.432 4.550 -0.007 0.000 0.345 114 Y C -1.274 174.752 175.900 0.209 0.000 1.036 114 Y CA -2.043 56.279 58.100 0.369 0.000 1.042 114 Y CB 1.295 39.859 38.460 0.175 0.000 1.289 114 Y HN 0.236 nan 8.280 nan 0.000 0.471 115 A N 1.487 124.384 122.820 0.127 0.000 2.520 115 A HA 0.755 5.071 4.320 -0.007 0.000 0.298 115 A C -2.148 175.550 177.584 0.190 0.000 1.051 115 A CA -0.804 51.187 52.037 -0.078 0.000 0.690 115 A CB 1.635 20.305 19.000 -0.550 0.000 1.281 115 A HN 0.817 nan 8.150 nan 0.000 0.402 116 V N 2.888 122.892 119.914 0.151 0.000 2.444 116 V HA 0.536 4.652 4.120 -0.007 0.000 0.294 116 V C -0.206 175.951 176.094 0.105 0.000 1.022 116 V CA -0.546 61.836 62.300 0.137 0.000 0.850 116 V CB 1.462 33.347 31.823 0.104 0.000 0.992 116 V HN 0.932 nan 8.190 nan 0.000 0.426 117 Q N 3.858 123.758 119.800 0.165 0.000 2.301 117 Q HA 0.536 4.872 4.340 -0.007 0.000 0.267 117 Q C -2.167 173.921 176.000 0.145 0.000 1.035 117 Q CA -0.620 55.254 55.803 0.119 0.000 0.856 117 Q CB 2.739 31.614 28.738 0.229 0.000 1.337 117 Q HN 0.758 nan 8.270 nan 0.000 0.450 118 Y N 0.161 120.387 120.300 -0.123 0.000 2.544 118 Y HA 0.463 5.009 4.550 -0.006 0.000 0.342 118 Y C -1.628 174.001 175.900 -0.451 0.000 1.062 118 Y CA -0.423 57.542 58.100 -0.225 0.000 1.023 118 Y CB 2.199 40.585 38.460 -0.123 0.000 1.308 118 Y HN 0.594 nan 8.280 nan 0.000 0.457 119 S N 4.666 119.581 115.700 -1.308 0.000 2.619 119 S HA 0.449 4.915 4.470 -0.007 0.000 0.280 119 S C -1.797 171.983 174.600 -1.366 0.000 1.150 119 S CA -0.549 56.890 58.200 -1.268 0.000 0.978 119 S CB 0.802 63.195 63.200 -1.346 0.000 1.041 119 S HN 0.876 nan 8.310 nan 0.000 0.485 120 c N 6.616 124.615 118.600 -1.001 0.000 2.239 120 c HA 0.549 5.115 4.570 -0.007 0.000 0.325 120 c C 1.533 175.430 174.090 -0.321 0.000 1.231 120 c CA -0.503 55.485 56.329 -0.568 0.000 1.652 120 c CB -0.713 41.614 42.510 -0.305 0.000 2.284 120 c HN 1.128 nan 8.230 nan 0.000 0.499 121 R N 2.316 122.694 120.500 -0.204 0.000 2.153 121 R HA 0.164 4.500 4.340 -0.007 0.000 0.218 121 R C -0.323 175.953 176.300 -0.041 0.000 1.072 121 R CA 0.651 56.709 56.100 -0.070 0.000 0.990 121 R CB 0.116 30.424 30.300 0.013 0.000 0.889 121 R HN 0.586 nan 8.270 nan 0.000 0.452 122 L N 0.394 121.586 121.223 -0.051 0.000 2.588 122 L HA 0.335 4.671 4.340 -0.007 0.000 0.263 122 L C -1.465 175.389 176.870 -0.026 0.000 0.935 122 L CA -0.423 54.402 54.840 -0.024 0.000 0.891 122 L CB 1.785 43.839 42.059 -0.009 0.000 1.318 122 L HN -0.153 nan 8.230 nan 0.000 0.409 123 L N 3.969 125.182 121.223 -0.016 0.000 2.399 123 L HA 0.483 4.819 4.340 -0.007 0.000 0.266 123 L C 0.373 177.239 176.870 -0.006 0.000 1.114 123 L CA -0.626 54.207 54.840 -0.012 0.000 0.804 123 L CB 0.870 42.923 42.059 -0.009 0.000 1.146 123 L HN 0.659 nan 8.230 nan 0.000 0.451 124 N N 1.059 119.757 118.700 -0.004 0.000 2.424 124 N HA 0.191 4.927 4.740 -0.007 0.000 0.257 124 N C 0.859 176.366 175.510 -0.005 0.000 1.250 124 N CA -0.315 52.733 53.050 -0.003 0.000 0.946 124 N CB 1.186 39.673 38.487 0.000 0.000 1.175 124 N HN 0.512 nan 8.380 nan 0.000 0.477 125 L N 0.235 121.457 121.223 -0.003 0.000 2.465 125 L HA -0.115 4.221 4.340 -0.007 0.000 0.224 125 L C 1.041 177.907 176.870 -0.007 0.000 1.145 125 L CA 0.824 55.662 54.840 -0.004 0.000 0.834 125 L CB -0.296 41.762 42.059 -0.002 0.000 0.944 125 L HN 0.549 nan 8.230 nan 0.000 0.451 126 D N -1.171 119.224 120.400 -0.008 0.000 2.340 126 D HA 0.083 4.719 4.640 -0.007 0.000 0.217 126 D C 1.423 177.709 176.300 -0.023 0.000 1.081 126 D CA 0.610 54.602 54.000 -0.012 0.000 0.842 126 D CB 0.428 41.223 40.800 -0.009 0.000 0.934 126 D HN 0.169 nan 8.370 nan 0.000 0.511 127 G N 0.355 109.140 108.800 -0.026 0.000 2.225 127 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.254 127 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.254 127 G C 0.618 175.478 174.900 -0.066 0.000 0.988 127 G CA 0.566 45.639 45.100 -0.045 0.000 0.625 127 G HN 0.787 nan 8.290 nan 0.000 0.527 128 T N -1.908 112.622 114.554 -0.041 0.000 2.766 128 T HA 0.456 4.802 4.350 -0.007 0.000 0.295 128 T C 0.870 175.573 174.700 0.006 0.000 1.024 128 T CA 0.098 62.185 62.100 -0.021 0.000 1.018 128 T CB 1.726 70.601 68.868 0.013 0.000 1.002 128 T HN 1.044 nan 8.240 nan 0.000 0.532 129 c N 1.395 120.030 118.600 0.057 0.000 2.435 129 c HA 0.701 5.267 4.570 -0.007 0.000 0.375 129 c C 1.688 175.794 174.090 0.028 0.000 1.281 129 c CA 0.037 56.398 56.329 0.053 0.000 1.963 129 c CB -0.835 41.751 42.510 0.127 0.000 2.490 129 c HN 1.046 nan 8.230 nan 0.000 0.557 130 A N 3.051 125.873 122.820 0.003 0.000 2.030 130 A HA 0.198 4.514 4.320 -0.007 0.000 0.215 130 A C 0.408 177.987 177.584 -0.009 0.000 1.164 130 A CA 0.984 53.021 52.037 -0.000 0.000 0.697 130 A CB -0.039 18.959 19.000 -0.002 0.000 0.827 130 A HN 0.861 nan 8.150 nan 0.000 0.457 131 D N -0.491 119.894 120.400 -0.024 0.000 2.365 131 D HA 0.397 5.033 4.640 -0.007 0.000 0.235 131 D C -0.865 175.388 176.300 -0.078 0.000 1.368 131 D CA 0.148 54.129 54.000 -0.031 0.000 1.001 131 D CB 1.088 41.881 40.800 -0.011 0.000 1.364 131 D HN 0.187 nan 8.370 nan 0.000 0.577 132 S N 1.831 117.470 115.700 -0.102 0.000 2.638 132 S HA 0.902 5.368 4.470 -0.007 0.000 0.302 132 S C -0.756 173.748 174.600 -0.161 0.000 1.096 132 S CA -0.778 57.269 58.200 -0.255 0.000 0.953 132 S CB 1.598 64.647 63.200 -0.251 0.000 1.107 132 S HN 0.448 nan 8.310 nan 0.000 0.503 133 Y N -1.489 118.577 120.300 -0.391 0.000 2.615 133 Y HA 0.871 5.416 4.550 -0.008 0.000 0.341 133 Y C -0.624 175.064 175.900 -0.353 0.000 1.089 133 Y CA -0.956 56.933 58.100 -0.351 0.000 1.049 133 Y CB 1.423 39.722 38.460 -0.268 0.000 1.296 133 Y HN 0.879 nan 8.280 nan 0.000 0.470 134 S N 1.440 117.043 115.700 -0.162 0.000 2.543 134 S HA 0.702 5.168 4.470 -0.007 0.000 0.273 134 S C -2.172 172.347 174.600 -0.136 0.000 1.152 134 S CA -0.590 57.571 58.200 -0.066 0.000 0.910 134 S CB 0.505 63.727 63.200 0.037 0.000 1.105 134 S HN 0.576 nan 8.310 nan 0.000 0.465 135 F N 2.593 122.567 119.950 0.041 0.000 2.480 135 F HA 0.647 5.169 4.527 -0.008 0.000 0.329 135 F C -0.007 175.643 175.800 -0.250 0.000 1.091 135 F CA -0.708 57.174 58.000 -0.196 0.000 0.972 135 F CB 2.126 40.764 39.000 -0.603 0.000 1.150 135 F HN 0.322 nan 8.300 nan 0.000 0.467 136 V N 4.134 124.005 119.914 -0.072 0.000 2.398 136 V HA 0.385 4.501 4.120 -0.007 0.000 0.286 136 V C -0.619 175.404 176.094 -0.118 0.000 1.026 136 V CA -0.751 61.513 62.300 -0.060 0.000 0.868 136 V CB 0.971 32.768 31.823 -0.045 0.000 0.982 136 V HN 0.465 nan 8.190 nan 0.000 0.443 137 F N 2.287 122.376 119.950 0.231 0.000 2.507 137 F HA 0.723 5.246 4.527 -0.007 0.000 0.327 137 F C 0.524 176.583 175.800 0.433 0.000 1.068 137 F CA -0.425 57.762 58.000 0.312 0.000 0.965 137 F CB 2.133 41.236 39.000 0.172 0.000 1.192 137 F HN 0.430 nan 8.300 nan 0.000 0.476 138 S N 0.915 117.062 115.700 0.745 0.000 2.548 138 S HA 0.460 4.926 4.470 -0.007 0.000 0.286 138 S C 0.734 175.640 174.600 0.511 0.000 1.098 138 S CA -0.797 57.754 58.200 0.586 0.000 0.930 138 S CB 1.387 64.791 63.200 0.340 0.000 1.070 138 S HN 0.606 nan 8.310 nan 0.000 0.480 139 R N 1.449 122.065 120.500 0.194 0.000 2.148 139 R HA 0.111 4.447 4.340 -0.007 0.000 0.223 139 R C -0.100 176.236 176.300 0.059 0.000 1.088 139 R CA 0.629 56.669 56.100 -0.101 0.000 0.985 139 R CB -0.598 29.518 30.300 -0.306 0.000 0.880 139 R HN 0.647 nan 8.270 nan 0.000 0.451 140 D N 0.648 121.064 120.400 0.027 0.000 2.344 140 D HA 0.143 4.779 4.640 -0.007 0.000 0.239 140 D C -1.790 174.363 176.300 -0.246 0.000 1.064 140 D CA -2.549 51.380 54.000 -0.120 0.000 0.829 140 D CB 1.971 42.735 40.800 -0.061 0.000 1.129 140 D HN -0.135 nan 8.370 nan 0.000 0.506 141 P HA -0.059 nan 4.420 nan 0.000 0.230 141 P C 0.411 177.541 177.300 -0.284 0.000 1.158 141 P CA 0.433 63.087 63.100 -0.744 0.000 0.769 141 P CB 0.472 31.480 31.700 -1.154 0.000 0.807 142 N N -0.086 118.502 118.700 -0.187 0.000 2.461 142 N HA 0.137 4.873 4.740 -0.007 0.000 0.188 142 N C 1.181 176.676 175.510 -0.025 0.000 1.134 142 N CA 1.057 54.059 53.050 -0.080 0.000 0.878 142 N CB 0.159 38.603 38.487 -0.071 0.000 0.972 142 N HN 0.208 nan 8.380 nan 0.000 0.456 143 G N 0.025 108.820 108.800 -0.007 0.000 2.555 143 G HA2 -0.145 3.810 3.960 -0.007 0.000 0.686 143 G HA3 -0.145 3.810 3.960 -0.007 0.000 0.686 143 G C -0.908 174.023 174.900 0.051 0.000 1.275 143 G CA -0.924 44.200 45.100 0.040 0.000 0.871 143 G HN 0.094 nan 8.290 nan 0.000 0.603 144 L N 1.751 123.014 121.223 0.067 0.000 2.417 144 L HA 0.414 4.750 4.340 -0.007 0.000 0.268 144 L C -1.077 175.817 176.870 0.038 0.000 1.158 144 L CA -1.528 53.356 54.840 0.074 0.000 0.819 144 L CB 0.539 42.637 42.059 0.065 0.000 1.112 144 L HN 0.526 nan 8.230 nan 0.000 0.458 145 P HA 0.195 nan 4.420 nan 0.000 0.274 145 P C -2.329 174.973 177.300 0.003 0.000 1.246 145 P CA -1.558 61.556 63.100 0.023 0.000 0.795 145 P CB 0.085 31.806 31.700 0.035 0.000 1.006 146 P HA -0.186 nan 4.420 nan 0.000 0.216 146 P C 1.501 178.781 177.300 -0.035 0.000 1.150 146 P CA 1.484 64.571 63.100 -0.021 0.000 0.837 146 P CB 0.008 31.699 31.700 -0.016 0.000 0.786 147 E N 0.124 120.312 120.200 -0.021 0.000 2.085 147 E HA -0.203 4.143 4.350 -0.007 0.000 0.194 147 E C 1.883 178.438 176.600 -0.075 0.000 0.994 147 E CA 1.590 57.972 56.400 -0.029 0.000 0.801 147 E CB -0.775 28.926 29.700 0.003 0.000 0.743 147 E HN 0.113 nan 8.360 nan 0.000 0.453 148 A N 0.351 123.127 122.820 -0.073 0.000 1.897 148 A HA -0.176 4.140 4.320 -0.007 0.000 0.215 148 A C 2.202 179.615 177.584 -0.285 0.000 1.181 148 A CA 1.465 53.379 52.037 -0.206 0.000 0.620 148 A CB -0.684 18.309 19.000 -0.012 0.000 0.821 148 A HN 0.360 nan 8.150 nan 0.000 0.443 149 Q N 0.248 119.961 119.800 -0.146 0.000 2.077 149 Q HA -0.216 4.120 4.340 -0.007 0.000 0.206 149 Q C 1.947 177.851 176.000 -0.160 0.000 0.989 149 Q CA 2.434 58.157 55.803 -0.134 0.000 0.853 149 Q CB -0.248 28.445 28.738 -0.076 0.000 0.907 149 Q HN 0.688 nan 8.270 nan 0.000 0.418 150 K N -0.408 119.910 120.400 -0.137 0.000 2.057 150 K HA -0.096 4.220 4.320 -0.007 0.000 0.206 150 K C 2.109 178.616 176.600 -0.155 0.000 1.050 150 K CA 1.491 57.705 56.287 -0.121 0.000 0.935 150 K CB -0.205 32.245 32.500 -0.083 0.000 0.715 150 K HN 0.262 nan 8.250 nan 0.000 0.439 151 I N 0.747 121.191 120.570 -0.210 0.000 2.163 151 I HA -0.293 3.873 4.170 -0.007 0.000 0.243 151 I C 2.227 178.177 176.117 -0.279 0.000 1.085 151 I CA 1.102 62.255 61.300 -0.246 0.000 1.347 151 I CB -0.328 37.462 38.000 -0.351 0.000 1.044 151 I HN -0.061 nan 8.210 nan 0.000 0.408 152 V N 0.664 120.357 119.914 -0.368 0.000 2.343 152 V HA -0.248 3.868 4.120 -0.007 0.000 0.247 152 V C 2.652 178.612 176.094 -0.223 0.000 1.051 152 V CA 1.636 63.761 62.300 -0.292 0.000 1.036 152 V CB -0.755 30.902 31.823 -0.276 0.000 0.654 152 V HN 0.356 nan 8.190 nan 0.000 0.451 153 R N -0.043 120.337 120.500 -0.200 0.000 2.103 153 R HA -0.220 4.116 4.340 -0.007 0.000 0.242 153 R C 2.272 178.492 176.300 -0.134 0.000 1.142 153 R CA 1.892 57.892 56.100 -0.168 0.000 0.960 153 R CB -0.867 29.356 30.300 -0.129 0.000 0.858 153 R HN 0.695 nan 8.270 nan 0.000 0.439 154 Q N 0.279 120.007 119.800 -0.121 0.000 2.084 154 Q HA -0.148 4.188 4.340 -0.007 0.000 0.202 154 Q C 1.819 177.759 176.000 -0.099 0.000 0.978 154 Q CA 1.297 57.044 55.803 -0.093 0.000 0.844 154 Q CB 0.110 28.800 28.738 -0.080 0.000 0.898 154 Q HN 0.079 nan 8.270 nan 0.000 0.426 155 R N 0.427 120.859 120.500 -0.114 0.000 2.075 155 R HA -0.102 4.233 4.340 -0.007 0.000 0.232 155 R C 2.176 178.394 176.300 -0.136 0.000 1.126 155 R CA 1.432 57.464 56.100 -0.115 0.000 0.963 155 R CB -0.648 29.602 30.300 -0.083 0.000 0.858 155 R HN 0.515 nan 8.270 nan 0.000 0.435 156 Q N 0.593 120.313 119.800 -0.133 0.000 2.096 156 Q HA -0.156 4.180 4.340 -0.007 0.000 0.204 156 Q C 1.948 177.917 176.000 -0.052 0.000 0.982 156 Q CA 1.498 57.253 55.803 -0.081 0.000 0.850 156 Q CB -0.064 28.548 28.738 -0.210 0.000 0.901 156 Q HN 0.499 nan 8.270 nan 0.000 0.422 157 E N 0.533 120.689 120.200 -0.074 0.000 2.077 157 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 157 E C 1.980 178.529 176.600 -0.084 0.000 0.989 157 E CA 0.622 56.988 56.400 -0.055 0.000 0.800 157 E CB -0.022 29.650 29.700 -0.047 0.000 0.746 157 E HN 0.277 nan 8.360 nan 0.000 0.452 158 E N 0.955 121.079 120.200 -0.127 0.000 2.153 158 E HA -0.162 4.183 4.350 -0.007 0.000 0.194 158 E C 1.819 178.186 176.600 -0.389 0.000 0.988 158 E CA 0.682 56.985 56.400 -0.162 0.000 0.811 158 E CB 0.071 29.684 29.700 -0.145 0.000 0.746 158 E HN 0.289 nan 8.360 nan 0.000 0.466 159 L N -0.323 120.578 121.223 -0.537 0.000 2.599 159 L HA -0.008 4.328 4.340 -0.007 0.000 0.230 159 L C 0.820 177.454 176.870 -0.393 0.000 1.141 159 L CA -0.091 54.170 54.840 -0.965 0.000 0.877 159 L CB -0.111 41.532 42.059 -0.692 0.000 1.009 159 L HN 0.144 nan 8.230 nan 0.000 0.447 160 c N -0.048 118.470 118.600 -0.136 0.000 4.454 160 c HA -0.169 4.397 4.570 -0.007 0.000 0.298 160 c C 1.368 175.475 174.090 0.029 0.000 1.384 160 c CA 0.203 56.539 56.329 0.013 0.000 2.002 160 c CB -2.831 39.746 42.510 0.111 0.000 1.249 160 c HN 0.539 nan 8.230 nan 0.000 0.783 161 L N -1.336 119.909 121.223 0.036 0.000 2.966 161 L HA 0.218 4.554 4.340 -0.007 0.000 0.262 161 L C 2.225 179.222 176.870 0.211 0.000 1.165 161 L CA 0.753 55.641 54.840 0.080 0.000 0.978 161 L CB -0.280 41.816 42.059 0.063 0.000 1.337 161 L HN 0.406 nan 8.230 nan 0.000 0.563 162 A N 0.748 123.661 122.820 0.155 0.000 2.019 162 A HA -0.145 4.171 4.320 -0.007 0.000 0.219 162 A C 2.175 179.845 177.584 0.142 0.000 1.164 162 A CA 1.314 53.436 52.037 0.141 0.000 0.644 162 A CB -0.299 18.716 19.000 0.026 0.000 0.805 162 A HN 0.385 nan 8.150 nan 0.000 0.449 163 R N -0.808 119.751 120.500 0.099 0.000 2.310 163 R HA 0.075 4.411 4.340 -0.007 0.000 0.202 163 R C 0.822 177.162 176.300 0.067 0.000 0.933 163 R CA 0.623 56.762 56.100 0.065 0.000 1.054 163 R CB 0.076 30.395 30.300 0.032 0.000 0.985 163 R HN 0.631 nan 8.270 nan 0.000 0.489 164 Q N -0.710 119.142 119.800 0.085 0.000 2.159 164 Q HA 0.162 4.498 4.340 -0.007 0.000 0.217 164 Q C -0.831 175.107 176.000 -0.103 0.000 0.818 164 Q CA -0.148 55.636 55.803 -0.033 0.000 1.008 164 Q CB 0.788 29.459 28.738 -0.111 0.000 1.148 164 Q HN 0.252 nan 8.270 nan 0.000 0.491 165 Y N 1.364 121.630 120.300 -0.057 0.000 2.335 165 Y HA 0.347 4.894 4.550 -0.006 0.000 0.323 165 Y C 0.535 176.395 175.900 -0.067 0.000 1.224 165 Y CA -0.835 57.220 58.100 -0.075 0.000 1.241 165 Y CB 0.892 39.308 38.460 -0.074 0.000 1.235 165 Y HN -0.011 nan 8.280 nan 0.000 0.492 166 R N 1.842 122.390 120.500 0.079 0.000 2.740 166 R HA 0.656 4.992 4.340 -0.007 0.000 0.282 166 R C -1.721 174.601 176.300 0.037 0.000 0.969 166 R CA -0.906 55.213 56.100 0.031 0.000 0.918 166 R CB 1.159 31.447 30.300 -0.021 0.000 1.175 166 R HN 0.599 nan 8.270 nan 0.000 0.464 167 L N 2.797 124.034 121.223 0.023 0.000 2.439 167 L HA 0.297 4.633 4.340 -0.007 0.000 0.269 167 L C 0.139 177.014 176.870 0.008 0.000 1.179 167 L CA -0.356 54.499 54.840 0.025 0.000 0.828 167 L CB 0.513 42.584 42.059 0.021 0.000 1.106 167 L HN 0.511 nan 8.230 nan 0.000 0.467 168 I N 3.048 123.633 120.570 0.026 0.000 2.339 168 I HA 0.235 4.400 4.170 -0.007 0.000 0.290 168 I C 0.096 176.174 176.117 -0.065 0.000 0.994 168 I CA -0.775 60.511 61.300 -0.023 0.000 1.191 168 I CB 1.698 39.713 38.000 0.025 0.000 1.343 168 I HN 0.325 nan 8.210 nan 0.000 0.458 169 V N 3.367 123.200 119.914 -0.134 0.000 2.785 169 V HA 0.453 4.569 4.120 -0.007 0.000 0.300 169 V C -0.286 175.627 176.094 -0.302 0.000 1.062 169 V CA -0.342 61.893 62.300 -0.108 0.000 1.029 169 V CB 1.192 32.980 31.823 -0.057 0.000 1.024 169 V HN 0.609 nan 8.190 nan 0.000 0.477 170 H N 4.201 123.313 119.070 0.070 0.000 2.860 170 H HA 0.403 4.955 4.556 -0.007 0.000 0.312 170 H C -0.604 174.765 175.328 0.068 0.000 0.995 170 H CA -0.218 55.885 56.048 0.091 0.000 1.311 170 H CB 1.547 31.373 29.762 0.108 0.000 1.478 170 H HN 1.001 nan 8.280 nan 0.000 0.508 171 N N 0.755 119.544 118.700 0.148 0.000 2.240 171 N HA 0.119 4.855 4.740 -0.007 0.000 0.240 171 N C 1.181 176.772 175.510 0.135 0.000 1.277 171 N CA 0.127 53.248 53.050 0.118 0.000 0.873 171 N CB 0.994 39.529 38.487 0.081 0.000 1.222 171 N HN 0.716 nan 8.380 nan 0.000 0.507 172 G N 0.073 108.965 108.800 0.154 0.000 2.148 172 G HA2 -0.435 3.521 3.960 -0.007 0.000 0.254 172 G HA3 -0.435 3.521 3.960 -0.007 0.000 0.254 172 G C 0.523 175.497 174.900 0.123 0.000 0.981 172 G CA 0.505 45.680 45.100 0.125 0.000 0.670 172 G HN 0.391 nan 8.290 nan 0.000 0.528 173 Y N 0.135 120.454 120.300 0.031 0.000 2.165 173 Y HA 0.046 4.592 4.550 -0.007 0.000 0.286 173 Y C 2.135 178.040 175.900 0.009 0.000 1.155 173 Y CA 1.814 59.920 58.100 0.011 0.000 1.164 173 Y CB -0.033 38.422 38.460 -0.010 0.000 0.978 173 Y HN 0.471 nan 8.280 nan 0.000 0.513 174 c N 0.000 118.656 118.600 0.093 0.000 2.653 174 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 174 c CA 0.000 56.342 56.329 0.021 0.000 1.963 174 c CB 0.000 42.549 42.510 0.065 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568