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 3bsz_1_E DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc 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 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 R N 1.244 121.744 120.500 0.001 0.000 1.240 2 R HA -0.033 4.307 4.340 0.000 0.000 0.091 2 R C -0.264 176.036 176.300 0.000 0.000 0.586 2 R CA 1.784 57.883 56.100 -0.003 0.000 1.956 2 R CB 0.106 30.400 30.300 -0.010 0.000 0.524 2 R HN -0.056 nan 8.270 nan 0.000 0.749 3 D N -2.803 117.589 120.400 -0.013 0.000 5.308 3 D HA -0.175 4.465 4.640 0.000 0.000 0.305 3 D C -0.720 175.557 176.300 -0.039 0.000 2.365 3 D CA 0.914 54.901 54.000 -0.021 0.000 1.346 3 D CB -0.662 40.148 40.800 0.017 0.000 1.074 3 D HN 0.772 nan 8.370 nan 0.000 1.238 4 c N -0.226 118.334 118.600 -0.068 0.000 4.668 4 c HA -0.121 4.449 4.570 0.000 0.000 0.314 4 c C 0.237 174.129 174.090 -0.331 0.000 1.125 4 c CA 0.197 56.452 56.329 -0.123 0.000 2.537 4 c CB -1.968 40.545 42.510 0.006 0.000 1.169 4 c HN 0.364 nan 8.230 nan 0.000 0.723 5 R N -0.009 120.181 120.500 -0.516 0.000 2.360 5 R HA 0.482 4.822 4.340 0.000 0.000 0.318 5 R C 1.160 176.965 176.300 -0.825 0.000 0.950 5 R CA -0.587 55.237 56.100 -0.460 0.000 0.837 5 R CB 1.244 31.391 30.300 -0.255 0.000 1.165 5 R HN 0.181 nan 8.270 nan 0.000 0.458 6 V N 1.588 121.044 119.914 -0.764 0.000 2.277 6 V HA -0.373 3.747 4.120 0.000 0.000 0.253 6 V C 2.193 178.174 176.094 -0.189 0.000 1.067 6 V CA 2.715 64.583 62.300 -0.720 0.000 1.047 6 V CB -0.475 31.183 31.823 -0.275 0.000 0.649 6 V HN 0.921 nan 8.190 nan 0.000 0.447 7 S N -1.028 114.650 115.700 -0.037 0.000 2.399 7 S HA -0.187 4.283 4.470 0.000 0.000 0.231 7 S C 2.014 176.629 174.600 0.025 0.000 1.022 7 S CA 1.548 59.819 58.200 0.119 0.000 0.983 7 S CB -0.469 62.761 63.200 0.050 0.000 0.803 7 S HN 0.507 nan 8.310 nan 0.000 0.480 8 S N 1.146 116.781 115.700 -0.107 0.000 2.368 8 S HA 0.142 4.612 4.470 0.000 0.000 0.225 8 S C 0.517 175.142 174.600 0.043 0.000 1.030 8 S CA 0.277 58.433 58.200 -0.073 0.000 0.999 8 S CB -0.660 62.458 63.200 -0.136 0.000 0.844 8 S HN 0.600 nan 8.310 nan 0.000 0.459 9 F N 2.305 122.264 119.950 0.015 0.000 2.594 9 F HA -0.080 4.447 4.527 0.000 0.000 0.384 9 F C 1.226 177.026 175.800 -0.000 0.000 1.060 9 F CA 0.011 58.010 58.000 -0.001 0.000 1.278 9 F CB 0.313 39.305 39.000 -0.013 0.000 0.977 9 F HN 0.046 nan 8.300 nan 0.000 0.576 10 R N 4.576 125.177 120.500 0.168 0.000 2.265 10 R HA 0.461 4.801 4.340 0.000 0.000 0.328 10 R C -1.269 175.021 176.300 -0.016 0.000 0.969 10 R CA -0.337 55.784 56.100 0.035 0.000 0.832 10 R CB 1.195 31.507 30.300 0.020 0.000 1.139 10 R HN 0.558 nan 8.270 nan 0.000 0.457 11 V N 3.354 123.210 119.914 -0.097 0.000 3.211 11 V HA 0.369 4.489 4.120 0.000 0.000 0.319 11 V C -0.413 175.610 176.094 -0.118 0.000 1.096 11 V CA -0.918 61.302 62.300 -0.133 0.000 1.029 11 V CB 1.736 33.389 31.823 -0.283 0.000 1.137 11 V HN 0.711 nan 8.190 nan 0.000 0.453 12 K N 3.263 123.593 120.400 -0.116 0.000 2.383 12 K HA 0.152 4.472 4.320 0.000 0.000 0.286 12 K C 0.089 176.664 176.600 -0.043 0.000 1.051 12 K CA 0.163 56.411 56.287 -0.065 0.000 0.974 12 K CB 0.138 32.600 32.500 -0.063 0.000 0.968 12 K HN 0.751 nan 8.250 nan 0.000 0.475 13 E N 4.000 124.193 120.200 -0.012 0.000 2.354 13 E HA 0.067 4.417 4.350 0.000 0.000 0.269 13 E C -0.661 175.980 176.600 0.069 0.000 1.036 13 E CA -0.420 55.982 56.400 0.003 0.000 0.876 13 E CB 0.289 29.987 29.700 -0.004 0.000 1.009 13 E HN 0.590 nan 8.360 nan 0.000 0.416 14 N N 1.243 119.987 118.700 0.073 0.000 2.699 14 N HA -0.213 4.527 4.740 0.000 0.000 0.257 14 N C -0.717 174.926 175.510 0.222 0.000 1.077 14 N CA 0.534 53.650 53.050 0.110 0.000 0.702 14 N CB -1.836 36.703 38.487 0.087 0.000 0.886 14 N HN 0.626 nan 8.380 nan 0.000 0.549 15 F N 0.870 120.860 119.950 0.067 0.000 2.480 15 F HA 0.213 4.740 4.527 0.000 0.000 0.319 15 F C 0.862 176.797 175.800 0.225 0.000 1.230 15 F CA -0.066 58.023 58.000 0.148 0.000 1.285 15 F CB 0.697 39.746 39.000 0.082 0.000 1.208 15 F HN 0.119 nan 8.300 nan 0.000 0.579 16 D N 2.896 122.845 120.400 -0.752 0.000 2.472 16 D HA 0.152 4.792 4.640 0.000 0.000 0.248 16 D C 0.334 176.163 176.300 -0.784 0.000 1.271 16 D CA -0.379 53.282 54.000 -0.564 0.000 0.888 16 D CB 0.795 41.392 40.800 -0.338 0.000 1.337 16 D HN 0.545 nan 8.370 nan 0.000 0.526 17 K N 0.899 120.851 120.400 -0.748 0.000 2.148 17 K HA -0.296 4.024 4.320 0.000 0.000 0.213 17 K C 1.805 178.332 176.600 -0.122 0.000 1.050 17 K CA 2.048 58.132 56.287 -0.339 0.000 0.932 17 K CB -0.072 32.391 32.500 -0.062 0.000 0.717 17 K HN 0.399 nan 8.250 nan 0.000 0.462 18 A N 1.681 124.416 122.820 -0.142 0.000 1.827 18 A HA -0.196 4.125 4.320 0.000 0.000 0.215 18 A C 2.080 179.609 177.584 -0.092 0.000 1.212 18 A CA 1.698 53.681 52.037 -0.089 0.000 0.624 18 A CB -0.678 18.255 19.000 -0.111 0.000 0.853 18 A HN 0.238 nan 8.150 nan 0.000 0.450 19 R N -2.041 118.320 120.500 -0.231 0.000 2.154 19 R HA -0.188 4.152 4.340 0.000 0.000 0.248 19 R C 1.928 178.225 176.300 -0.006 0.000 1.155 19 R CA 1.742 57.655 56.100 -0.313 0.000 0.979 19 R CB -0.484 29.295 30.300 -0.869 0.000 0.869 19 R HN 0.621 nan 8.270 nan 0.000 0.452 20 F N 1.871 121.869 119.950 0.079 0.000 2.293 20 F HA -0.026 4.501 4.527 0.000 0.000 0.297 20 F C 1.208 177.188 175.800 0.300 0.000 1.089 20 F CA 0.302 58.544 58.000 0.404 0.000 1.377 20 F CB -0.126 39.143 39.000 0.449 0.000 1.051 20 F HN -0.126 nan 8.300 nan 0.000 0.511 21 S N 0.426 116.362 115.700 0.393 0.000 2.537 21 S HA 0.388 4.858 4.470 0.000 0.000 0.280 21 S C 0.464 175.141 174.600 0.129 0.000 1.335 21 S CA 0.089 58.481 58.200 0.319 0.000 1.025 21 S CB 0.051 63.355 63.200 0.174 0.000 0.836 21 S HN 1.118 nan 8.310 nan 0.000 0.523 22 G N 0.620 109.492 108.800 0.119 0.000 2.280 22 G HA2 0.203 4.163 3.960 0.000 0.000 0.277 22 G HA3 0.203 4.163 3.960 0.000 0.000 0.277 22 G C -0.547 174.306 174.900 -0.079 0.000 1.288 22 G CA -0.374 44.690 45.100 -0.061 0.000 1.075 22 G HN 1.032 nan 8.290 nan 0.000 0.480 23 T N 0.093 114.499 114.554 -0.247 0.000 2.922 23 T HA 0.624 4.974 4.350 0.000 0.000 0.285 23 T C -1.044 173.407 174.700 -0.416 0.000 1.005 23 T CA 0.448 62.398 62.100 -0.251 0.000 1.061 23 T CB 0.953 69.686 68.868 -0.226 0.000 1.007 23 T HN 0.497 nan 8.240 nan 0.000 0.502 24 W N 1.159 122.293 121.300 -0.277 0.000 3.274 24 W HA 0.490 5.150 4.660 0.000 0.000 0.327 24 W C -1.580 174.782 176.519 -0.262 0.000 1.172 24 W CA -0.997 56.236 57.345 -0.187 0.000 1.217 24 W CB 1.442 30.738 29.460 -0.273 0.000 1.376 24 W HN 0.594 nan 8.180 nan 0.000 0.507 25 Y N 1.889 122.478 120.300 0.481 0.000 2.352 25 Y HA 0.628 5.178 4.550 0.000 0.000 0.339 25 Y C 0.543 176.772 175.900 0.548 0.000 0.992 25 Y CA -1.285 57.051 58.100 0.394 0.000 1.100 25 Y CB 1.609 40.167 38.460 0.164 0.000 1.192 25 Y HN 0.419 nan 8.280 nan 0.000 0.458 26 A N 4.465 127.707 122.820 0.702 0.000 2.347 26 A HA 0.321 4.641 4.320 0.000 0.000 0.287 26 A C 0.521 178.370 177.584 0.442 0.000 1.199 26 A CA -0.402 51.998 52.037 0.605 0.000 0.851 26 A CB 0.231 19.584 19.000 0.589 0.000 1.118 26 A HN 0.841 nan 8.150 nan 0.000 0.525 27 M N 1.572 121.346 119.600 0.290 0.000 2.556 27 M HA 0.286 4.766 4.480 0.000 0.000 0.264 27 M C 0.913 177.319 176.300 0.176 0.000 1.163 27 M CA 1.190 56.608 55.300 0.197 0.000 1.186 27 M CB -1.316 31.360 32.600 0.127 0.000 1.321 27 M HN 0.776 nan 8.290 nan 0.000 0.485 28 A N 0.865 123.777 122.820 0.154 0.000 2.569 28 A HA 0.762 5.082 4.320 0.000 0.000 0.290 28 A C -0.586 177.107 177.584 0.181 0.000 1.136 28 A CA -0.616 51.522 52.037 0.168 0.000 0.710 28 A CB 2.161 21.246 19.000 0.142 0.000 1.303 28 A HN 0.296 nan 8.150 nan 0.000 0.413 29 K N -0.161 120.337 120.400 0.162 0.000 2.428 29 K HA 0.740 5.060 4.320 0.000 0.000 0.279 29 K C -1.510 174.838 176.600 -0.420 0.000 1.041 29 K CA -1.032 55.161 56.287 -0.155 0.000 0.887 29 K CB 1.331 33.631 32.500 -0.332 0.000 1.535 29 K HN 0.386 nan 8.250 nan 0.000 0.417 30 K N 1.460 121.513 120.400 -0.579 0.000 2.601 30 K HA 0.229 4.549 4.320 0.000 0.000 0.249 30 K C -1.727 174.626 176.600 -0.411 0.000 0.966 30 K CA -0.388 55.522 56.287 -0.628 0.000 0.827 30 K CB 1.667 33.639 32.500 -0.879 0.000 1.178 30 K HN 0.697 nan 8.250 nan 0.000 0.437 31 D N 6.074 126.293 120.400 -0.302 0.000 2.358 31 D HA 0.180 4.820 4.640 0.000 0.000 0.258 31 D C -1.789 174.267 176.300 -0.406 0.000 1.223 31 D CA -0.922 52.885 54.000 -0.322 0.000 0.886 31 D CB 0.976 41.693 40.800 -0.139 0.000 1.120 31 D HN 0.296 nan 8.370 nan 0.000 0.482 32 P HA 0.122 nan 4.420 nan 0.000 0.297 32 P C -0.096 177.030 177.300 -0.290 0.000 1.303 32 P CA -0.517 62.334 63.100 -0.414 0.000 0.753 32 P CB 1.163 32.595 31.700 -0.446 0.000 1.281 33 E N -1.187 118.904 120.200 -0.182 0.000 2.371 33 E HA 0.407 4.757 4.350 0.000 0.000 0.257 33 E C 0.608 177.152 176.600 -0.093 0.000 1.134 33 E CA 0.203 56.536 56.400 -0.112 0.000 0.919 33 E CB -0.057 29.602 29.700 -0.070 0.000 1.025 33 E HN 0.787 nan 8.360 nan 0.000 0.438 34 G N 0.199 108.972 108.800 -0.045 0.000 2.632 34 G HA2 -0.256 3.704 3.960 0.000 0.000 0.224 34 G HA3 -0.256 3.704 3.960 0.000 0.000 0.224 34 G C -0.564 174.345 174.900 0.015 0.000 1.341 34 G CA -0.709 44.388 45.100 -0.006 0.000 0.880 34 G HN 0.400 nan 8.290 nan 0.000 0.566 35 L N -0.377 120.880 121.223 0.057 0.000 2.439 35 L HA 0.809 5.149 4.340 0.000 0.000 0.261 35 L C 0.296 177.279 176.870 0.188 0.000 1.153 35 L CA -0.438 54.458 54.840 0.092 0.000 0.808 35 L CB 1.060 43.169 42.059 0.082 0.000 1.126 35 L HN 0.630 nan 8.230 nan 0.000 0.460 36 F N 0.558 120.464 119.950 -0.072 0.000 2.688 36 F HA 0.308 4.835 4.527 0.000 0.000 0.308 36 F C -0.808 174.935 175.800 -0.096 0.000 1.117 36 F CA -1.091 56.840 58.000 -0.114 0.000 0.976 36 F CB 1.282 40.187 39.000 -0.158 0.000 1.291 36 F HN 0.112 nan 8.300 nan 0.000 0.439 37 L N 5.654 126.504 121.223 -0.622 0.000 2.737 37 L HA -0.086 4.255 4.340 0.000 0.000 0.275 37 L C 0.797 177.465 176.870 -0.337 0.000 1.179 37 L CA 0.627 55.187 54.840 -0.467 0.000 0.970 37 L CB 0.279 42.014 42.059 -0.540 0.000 1.268 37 L HN 0.750 nan 8.230 nan 0.000 0.485 38 Q N 2.687 122.381 119.800 -0.176 0.000 1.714 38 Q HA 0.003 4.343 4.340 0.000 0.000 0.383 38 Q C -0.092 175.844 176.000 -0.107 0.000 0.936 38 Q CA 0.623 56.359 55.803 -0.111 0.000 0.888 38 Q CB 0.050 28.733 28.738 -0.093 0.000 0.973 38 Q HN 0.794 nan 8.270 nan 0.000 0.420 39 D N -1.191 119.134 120.400 -0.126 0.000 2.384 39 D HA 0.224 4.864 4.640 0.000 0.000 0.250 39 D C -0.851 175.357 176.300 -0.154 0.000 1.029 39 D CA -0.709 53.215 54.000 -0.127 0.000 0.990 39 D CB 0.593 41.312 40.800 -0.136 0.000 1.175 39 D HN 0.252 nan 8.370 nan 0.000 0.532 40 N N -1.335 117.226 118.700 -0.232 0.000 2.780 40 N HA -0.140 4.600 4.740 0.000 0.000 0.247 40 N C -1.348 174.044 175.510 -0.197 0.000 1.076 40 N CA 0.239 53.089 53.050 -0.333 0.000 0.688 40 N CB -1.311 37.099 38.487 -0.127 0.000 0.957 40 N HN 0.404 nan 8.380 nan 0.000 0.551 41 I N 0.062 120.568 120.570 -0.107 0.000 2.428 41 I HA 0.508 4.678 4.170 0.000 0.000 0.289 41 I C 0.306 176.537 176.117 0.189 0.000 1.019 41 I CA -0.549 60.782 61.300 0.051 0.000 1.351 41 I CB 1.642 39.722 38.000 0.134 0.000 1.412 41 I HN -0.020 nan 8.210 nan 0.000 0.513 42 V N 5.953 125.901 119.914 0.057 0.000 2.752 42 V HA 0.864 4.984 4.120 0.000 0.000 0.302 42 V C -0.938 175.070 176.094 -0.144 0.000 1.133 42 V CA -0.241 62.047 62.300 -0.021 0.000 0.919 42 V CB 1.569 33.339 31.823 -0.088 0.000 1.026 42 V HN 0.909 nan 8.190 nan 0.000 0.429 43 A N 4.677 127.382 122.820 -0.192 0.000 2.330 43 A HA 0.975 5.295 4.320 0.000 0.000 0.329 43 A C -0.670 176.821 177.584 -0.156 0.000 1.135 43 A CA -0.628 51.260 52.037 -0.249 0.000 0.817 43 A CB 1.836 20.605 19.000 -0.385 0.000 1.269 43 A HN 0.993 nan 8.150 nan 0.000 0.469 44 E N 0.547 120.638 120.200 -0.182 0.000 2.373 44 E HA 0.537 4.887 4.350 0.000 0.000 0.251 44 E C -1.820 174.738 176.600 -0.070 0.000 0.923 44 E CA -0.106 56.252 56.400 -0.070 0.000 0.798 44 E CB 0.348 29.983 29.700 -0.109 0.000 1.303 44 E HN 0.423 nan 8.360 nan 0.000 0.412 45 F N 2.116 122.127 119.950 0.101 0.000 2.375 45 F HA 0.600 5.127 4.527 0.000 0.000 0.333 45 F C 0.601 176.473 175.800 0.120 0.000 1.104 45 F CA -0.031 58.072 58.000 0.171 0.000 1.149 45 F CB 1.851 41.083 39.000 0.387 0.000 1.190 45 F HN 0.294 nan 8.300 nan 0.000 0.533 46 S N 2.105 117.959 115.700 0.257 0.000 2.482 46 S HA 0.255 4.725 4.470 0.000 0.000 0.295 46 S C -1.417 173.259 174.600 0.127 0.000 1.038 46 S CA -0.666 57.631 58.200 0.162 0.000 0.968 46 S CB 0.516 63.768 63.200 0.087 0.000 1.182 46 S HN 0.566 nan 8.310 nan 0.000 0.441 47 V N 4.190 124.176 119.914 0.120 0.000 2.785 47 V HA 0.672 4.792 4.120 0.000 0.000 0.300 47 V C -0.128 176.006 176.094 0.066 0.000 1.062 47 V CA 0.152 62.509 62.300 0.095 0.000 1.029 47 V CB 1.390 33.261 31.823 0.079 0.000 1.024 47 V HN 0.990 nan 8.190 nan 0.000 0.477 48 D N 3.116 123.554 120.400 0.064 0.000 2.588 48 D HA 0.258 4.898 4.640 0.000 0.000 0.268 48 D C 0.972 177.297 176.300 0.042 0.000 1.176 48 D CA 0.001 54.030 54.000 0.049 0.000 1.080 48 D CB 0.345 41.176 40.800 0.051 0.000 1.186 48 D HN 0.591 nan 8.370 nan 0.000 0.619 49 E N -0.574 119.647 120.200 0.034 0.000 2.085 49 E HA -0.253 4.097 4.350 0.000 0.000 0.194 49 E C 1.667 178.287 176.600 0.034 0.000 0.994 49 E CA 1.994 58.412 56.400 0.029 0.000 0.801 49 E CB -1.042 28.672 29.700 0.024 0.000 0.743 49 E HN 0.644 nan 8.360 nan 0.000 0.453 50 T N -2.582 111.997 114.554 0.043 0.000 3.072 50 T HA 0.197 4.547 4.350 0.000 0.000 0.266 50 T C 1.573 176.308 174.700 0.059 0.000 1.127 50 T CA 1.212 63.341 62.100 0.048 0.000 1.107 50 T CB 0.038 68.938 68.868 0.053 0.000 0.910 50 T HN 0.486 nan 8.240 nan 0.000 0.513 51 G N 0.424 109.262 108.800 0.063 0.000 2.232 51 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 51 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 51 G C -0.056 174.909 174.900 0.107 0.000 0.996 51 G CA 0.171 45.316 45.100 0.076 0.000 0.626 51 G HN 0.893 nan 8.290 nan 0.000 0.509 52 Q N 0.388 120.255 119.800 0.112 0.000 2.395 52 Q HA 0.571 4.911 4.340 0.000 0.000 0.271 52 Q C 0.281 176.368 176.000 0.146 0.000 1.026 52 Q CA 0.040 55.929 55.803 0.143 0.000 0.900 52 Q CB 0.359 29.174 28.738 0.128 0.000 1.266 52 Q HN 0.510 nan 8.270 nan 0.000 0.430 53 M N 3.099 122.810 119.600 0.186 0.000 2.243 53 M HA 0.395 4.875 4.480 0.000 0.000 0.324 53 M C -1.298 175.216 176.300 0.357 0.000 1.031 53 M CA -0.319 55.098 55.300 0.195 0.000 0.949 53 M CB 1.594 34.228 32.600 0.058 0.000 1.615 53 M HN 0.830 nan 8.290 nan 0.000 0.430 54 S N 3.438 119.299 115.700 0.268 0.000 2.745 54 S HA 1.052 5.522 4.470 0.000 0.000 0.306 54 S C -0.942 173.702 174.600 0.073 0.000 1.137 54 S CA -0.629 57.664 58.200 0.155 0.000 0.900 54 S CB 2.106 65.313 63.200 0.011 0.000 1.176 54 S HN 1.006 nan 8.310 nan 0.000 0.520 55 A N 0.033 122.750 122.820 -0.171 0.000 2.599 55 A HA 0.842 5.163 4.320 0.000 0.000 0.290 55 A C -0.882 176.474 177.584 -0.380 0.000 1.101 55 A CA -0.784 51.045 52.037 -0.348 0.000 0.674 55 A CB 1.218 19.811 19.000 -0.678 0.000 1.277 55 A HN 0.908 nan 8.150 nan 0.000 0.419 56 T N 0.354 114.693 114.554 -0.358 0.000 2.909 56 T HA 0.779 5.129 4.350 0.000 0.000 0.299 56 T C -0.731 173.786 174.700 -0.304 0.000 1.073 56 T CA 0.237 62.156 62.100 -0.302 0.000 0.999 56 T CB 1.831 70.577 68.868 -0.204 0.000 1.098 56 T HN 1.975 nan 8.240 nan 0.000 0.477 57 A N 2.672 125.325 122.820 -0.279 0.000 2.611 57 A HA 0.550 4.870 4.320 0.000 0.000 0.282 57 A C -0.589 176.878 177.584 -0.195 0.000 1.114 57 A CA -0.903 50.984 52.037 -0.250 0.000 0.800 57 A CB 0.554 19.371 19.000 -0.305 0.000 1.325 57 A HN 0.703 nan 8.150 nan 0.000 0.411 58 K N 1.252 121.565 120.400 -0.146 0.000 2.339 58 K HA 0.514 4.834 4.320 0.000 0.000 0.286 58 K C 0.404 176.946 176.600 -0.097 0.000 1.050 58 K CA 0.383 56.605 56.287 -0.108 0.000 0.956 58 K CB 1.285 33.741 32.500 -0.073 0.000 0.990 58 K HN 0.808 nan 8.250 nan 0.000 0.475 59 G N 1.883 110.620 108.800 -0.105 0.000 2.720 59 G HA2 0.286 4.246 3.960 0.000 0.000 0.295 59 G HA3 0.286 4.246 3.960 0.000 0.000 0.295 59 G C -1.522 173.320 174.900 -0.097 0.000 1.437 59 G CA -0.798 44.239 45.100 -0.104 0.000 0.886 59 G HN 0.482 nan 8.290 nan 0.000 0.509 60 R N -0.089 120.358 120.500 -0.088 0.000 2.500 60 R HA 0.712 5.052 4.340 0.000 0.000 0.277 60 R C -1.360 174.862 176.300 -0.130 0.000 1.026 60 R CA -0.512 55.537 56.100 -0.084 0.000 1.058 60 R CB 1.729 31.964 30.300 -0.108 0.000 1.078 60 R HN 0.469 nan 8.270 nan 0.000 0.509 61 V N 4.609 124.446 119.914 -0.130 0.000 2.777 61 V HA 0.320 4.440 4.120 0.000 0.000 0.306 61 V C -0.348 175.676 176.094 -0.117 0.000 1.112 61 V CA -0.723 61.505 62.300 -0.121 0.000 0.917 61 V CB 2.037 33.790 31.823 -0.117 0.000 1.018 61 V HN 0.836 nan 8.190 nan 0.000 0.426 62 R N 5.105 125.563 120.500 -0.070 0.000 4.464 62 R HA 0.232 4.572 4.340 0.000 0.000 0.229 62 R C 0.283 176.594 176.300 0.018 0.000 1.916 62 R CA -0.258 55.825 56.100 -0.029 0.000 1.601 62 R CB -0.075 30.220 30.300 -0.009 0.000 1.315 62 R HN 0.684 nan 8.270 nan 0.000 0.725 63 L N 1.551 122.759 121.223 -0.024 0.000 2.653 63 L HA -0.198 4.142 4.340 0.000 0.000 0.288 63 L C 1.327 178.327 176.870 0.217 0.000 1.243 63 L CA 0.820 55.696 54.840 0.060 0.000 0.906 63 L CB 0.287 42.340 42.059 -0.009 0.000 1.154 63 L HN 0.607 nan 8.230 nan 0.000 0.498 64 L N 2.525 123.871 121.223 0.206 0.000 3.639 64 L HA -0.405 3.935 4.340 0.000 0.000 0.053 64 L C -0.334 176.628 176.870 0.153 0.000 4.336 64 L CA 1.702 56.665 54.840 0.206 0.000 0.628 64 L CB -0.692 41.551 42.059 0.306 0.000 3.503 64 L HN 1.044 nan 8.230 nan 0.000 0.874 65 N N -0.864 117.951 118.700 0.192 0.000 6.152 65 N HA 0.076 4.816 4.740 0.000 0.000 0.132 65 N C -0.435 175.175 175.510 0.165 0.000 0.982 65 N CA 0.430 53.561 53.050 0.134 0.000 1.136 65 N CB 0.386 38.924 38.487 0.085 0.000 1.445 65 N HN 0.760 nan 8.380 nan 0.000 0.939 66 N N 0.887 119.672 118.700 0.142 0.000 2.895 66 N HA -0.236 4.504 4.740 0.000 0.000 0.237 66 N C -0.653 175.024 175.510 0.278 0.000 0.934 66 N CA 1.274 54.414 53.050 0.151 0.000 0.984 66 N CB -1.375 37.170 38.487 0.097 0.000 1.089 66 N HN 0.661 nan 8.380 nan 0.000 0.604 67 W N 2.035 123.354 121.300 0.032 0.000 2.289 67 W HA 0.360 5.020 4.660 0.000 0.000 0.342 67 W C -1.149 175.411 176.519 0.069 0.000 0.958 67 W CA -0.622 56.750 57.345 0.046 0.000 1.492 67 W CB 0.363 29.845 29.460 0.037 0.000 1.336 67 W HN -0.035 nan 8.180 nan 0.000 0.371 68 D N 4.398 124.912 120.400 0.191 0.000 2.456 68 D HA 0.181 4.821 4.640 0.000 0.000 0.219 68 D C -0.494 175.721 176.300 -0.141 0.000 1.126 68 D CA 0.118 54.116 54.000 -0.003 0.000 0.890 68 D CB 1.607 42.467 40.800 0.099 0.000 1.025 68 D HN -0.045 nan 8.370 nan 0.000 0.511 69 V N 2.835 122.527 119.914 -0.370 0.000 2.328 69 V HA 0.112 4.232 4.120 0.000 0.000 0.278 69 V C 0.492 176.501 176.094 -0.142 0.000 1.021 69 V CA -0.995 61.083 62.300 -0.370 0.000 0.838 69 V CB 1.578 33.043 31.823 -0.596 0.000 0.999 69 V HN 0.602 nan 8.190 nan 0.000 0.447 70 c N 6.513 125.097 118.600 -0.027 0.000 2.663 70 c HA 0.571 5.141 4.570 0.000 0.000 0.398 70 c C 1.052 175.097 174.090 -0.075 0.000 1.356 70 c CA -0.435 55.894 56.329 0.000 0.000 1.629 70 c CB -1.248 41.276 42.510 0.024 0.000 2.402 70 c HN 0.989 nan 8.230 nan 0.000 0.598 71 A N 5.364 128.120 122.820 -0.107 0.000 2.290 71 A HA 0.478 4.798 4.320 0.000 0.000 0.310 71 A C -0.211 177.295 177.584 -0.131 0.000 1.202 71 A CA -0.252 51.702 52.037 -0.139 0.000 0.837 71 A CB 0.392 19.290 19.000 -0.170 0.000 1.139 71 A HN 0.855 nan 8.150 nan 0.000 0.509 72 D N 3.412 123.739 120.400 -0.122 0.000 2.456 72 D HA 0.370 5.010 4.640 0.000 0.000 0.219 72 D C -0.060 176.154 176.300 -0.143 0.000 1.126 72 D CA -0.050 53.880 54.000 -0.117 0.000 0.890 72 D CB 0.316 41.068 40.800 -0.079 0.000 1.025 72 D HN 0.325 nan 8.370 nan 0.000 0.511 73 M N 1.538 121.023 119.600 -0.193 0.000 2.368 73 M HA 0.497 4.978 4.480 0.000 0.000 0.311 73 M C -0.168 175.929 176.300 -0.339 0.000 1.168 73 M CA -1.007 54.142 55.300 -0.252 0.000 1.044 73 M CB 1.569 33.994 32.600 -0.291 0.000 1.506 73 M HN -0.016 nan 8.290 nan 0.000 0.475 74 V N -0.353 119.251 119.914 -0.518 0.000 2.969 74 V HA 0.858 4.978 4.120 0.000 0.000 0.304 74 V C -0.452 175.029 176.094 -1.022 0.000 1.192 74 V CA -0.647 61.226 62.300 -0.712 0.000 0.962 74 V CB 2.505 33.920 31.823 -0.679 0.000 1.045 74 V HN 1.016 nan 8.190 nan 0.000 0.428 75 G N 1.328 109.608 108.800 -0.866 0.000 2.753 75 G HA2 0.643 4.603 3.960 0.000 0.000 0.297 75 G HA3 0.643 4.603 3.960 0.000 0.000 0.297 75 G C -0.767 173.660 174.900 -0.789 0.000 1.430 75 G CA -0.226 44.362 45.100 -0.853 0.000 1.040 75 G HN 0.778 nan 8.290 nan 0.000 0.530 76 T N -0.572 113.642 114.554 -0.568 0.000 2.767 76 T HA 0.639 4.989 4.350 0.000 0.000 0.284 76 T C -0.597 173.904 174.700 -0.331 0.000 0.973 76 T CA -0.594 61.319 62.100 -0.311 0.000 0.996 76 T CB 1.040 69.905 68.868 -0.005 0.000 0.927 76 T HN 0.224 nan 8.240 nan 0.000 0.456 77 F N 1.957 121.911 119.950 0.006 0.000 2.411 77 F HA 0.433 4.960 4.527 0.000 0.000 0.355 77 F C 1.366 177.267 175.800 0.168 0.000 1.117 77 F CA -0.742 57.300 58.000 0.070 0.000 1.139 77 F CB 1.358 40.311 39.000 -0.079 0.000 1.120 77 F HN 0.620 nan 8.300 nan 0.000 0.493 78 T N 2.857 117.641 114.554 0.382 0.000 2.845 78 T HA 0.204 4.554 4.350 0.000 0.000 0.288 78 T C -0.272 174.697 174.700 0.448 0.000 0.980 78 T CA -1.063 61.231 62.100 0.324 0.000 1.071 78 T CB 0.177 69.184 68.868 0.231 0.000 0.941 78 T HN 0.425 nan 8.240 nan 0.000 0.487 79 D N 3.333 123.957 120.400 0.374 0.000 2.345 79 D HA 0.316 4.956 4.640 0.000 0.000 0.247 79 D C 0.275 176.667 176.300 0.154 0.000 1.108 79 D CA 0.115 54.322 54.000 0.345 0.000 0.894 79 D CB 1.511 42.472 40.800 0.268 0.000 1.203 79 D HN 0.541 nan 8.370 nan 0.000 0.430 80 T N -0.336 114.210 114.554 -0.014 0.000 2.940 80 T HA 0.110 4.460 4.350 0.000 0.000 0.288 80 T C 0.715 175.358 174.700 -0.095 0.000 1.045 80 T CA -0.775 61.299 62.100 -0.044 0.000 1.018 80 T CB 0.901 69.726 68.868 -0.071 0.000 1.151 80 T HN 0.347 nan 8.240 nan 0.000 0.529 81 E N 1.507 121.669 120.200 -0.064 0.000 2.453 81 E HA -0.058 4.293 4.350 0.000 0.000 0.207 81 E C -0.358 176.173 176.600 -0.114 0.000 1.212 81 E CA 0.425 56.786 56.400 -0.066 0.000 0.959 81 E CB -0.151 29.524 29.700 -0.041 0.000 0.957 81 E HN 0.358 nan 8.360 nan 0.000 0.540 82 D N 0.448 120.737 120.400 -0.185 0.000 2.891 82 D HA 0.089 4.729 4.640 0.000 0.000 0.224 82 D C -1.998 174.110 176.300 -0.322 0.000 1.321 82 D CA -2.086 51.771 54.000 -0.238 0.000 0.929 82 D CB 2.072 42.685 40.800 -0.311 0.000 1.551 82 D HN -0.250 nan 8.370 nan 0.000 0.574 83 P HA -0.148 nan 4.420 nan 0.000 0.218 83 P C 0.882 178.118 177.300 -0.106 0.000 1.146 83 P CA 0.987 64.048 63.100 -0.065 0.000 0.813 83 P CB 0.467 32.212 31.700 0.074 0.000 0.778 84 A N -0.250 122.411 122.820 -0.265 0.000 1.943 84 A HA 0.040 4.360 4.320 0.000 0.000 0.213 84 A C 1.361 178.569 177.584 -0.626 0.000 1.181 84 A CA 0.468 52.282 52.037 -0.371 0.000 0.653 84 A CB -0.465 18.348 19.000 -0.312 0.000 0.833 84 A HN 0.129 nan 8.150 nan 0.000 0.451 85 K N -0.605 119.360 120.400 -0.726 0.000 2.270 85 K HA 0.515 4.835 4.320 0.000 0.000 0.276 85 K C -1.466 174.744 176.600 -0.649 0.000 1.023 85 K CA 0.275 56.196 56.287 -0.610 0.000 0.955 85 K CB 0.500 32.633 32.500 -0.611 0.000 0.975 85 K HN 0.277 nan 8.250 nan 0.000 0.471 86 F N 0.447 120.532 119.950 0.225 0.000 2.668 86 F HA 0.358 4.885 4.527 0.000 0.000 0.309 86 F C -0.377 175.669 175.800 0.410 0.000 1.117 86 F CA -0.993 57.197 58.000 0.316 0.000 0.951 86 F CB 1.769 40.983 39.000 0.355 0.000 1.323 86 F HN 0.115 nan 8.300 nan 0.000 0.451 87 K N 2.145 122.900 120.400 0.591 0.000 2.450 87 K HA 0.485 4.805 4.320 0.000 0.000 0.257 87 K C -1.169 175.650 176.600 0.365 0.000 0.953 87 K CA -0.598 55.938 56.287 0.414 0.000 0.844 87 K CB 2.202 34.873 32.500 0.285 0.000 1.103 87 K HN 0.649 nan 8.250 nan 0.000 0.429 88 M N 4.213 123.986 119.600 0.289 0.000 2.069 88 M HA 0.178 4.658 4.480 0.000 0.000 0.349 88 M C -0.577 175.765 176.300 0.070 0.000 1.194 88 M CA -0.613 54.699 55.300 0.020 0.000 1.081 88 M CB 0.358 32.893 32.600 -0.107 0.000 1.500 88 M HN 0.248 nan 8.290 nan 0.000 0.438 89 K N 5.251 125.640 120.400 -0.017 0.000 2.185 89 K HA 0.457 4.777 4.320 0.000 0.000 0.271 89 K C -1.503 175.082 176.600 -0.025 0.000 1.013 89 K CA 0.123 56.431 56.287 0.034 0.000 0.943 89 K CB 0.592 33.153 32.500 0.101 0.000 0.998 89 K HN 0.608 nan 8.250 nan 0.000 0.468 90 Y N 0.006 120.249 120.300 -0.094 0.000 2.905 90 Y HA 0.776 5.326 4.550 0.000 0.000 0.322 90 Y C -1.518 174.400 175.900 0.030 0.000 1.455 90 Y CA -1.347 56.515 58.100 -0.397 0.000 1.083 90 Y CB 0.715 38.924 38.460 -0.418 0.000 1.473 90 Y HN 0.753 nan 8.280 nan 0.000 0.449 91 W N -1.067 120.346 121.300 0.188 0.000 3.153 91 W HA 0.636 5.296 4.660 0.000 0.000 0.366 91 W C -1.510 175.028 176.519 0.032 0.000 0.833 91 W CA -1.453 55.920 57.345 0.047 0.000 0.919 91 W CB 0.199 29.620 29.460 -0.064 0.000 1.461 91 W HN 1.021 nan 8.180 nan 0.000 0.530 92 G N 0.200 109.155 108.800 0.258 0.000 2.432 92 G HA2 0.526 4.486 3.960 0.000 0.000 0.331 92 G HA3 0.526 4.486 3.960 0.000 0.000 0.331 92 G C 0.066 175.089 174.900 0.204 0.000 1.170 92 G CA -0.369 44.772 45.100 0.069 0.000 0.943 92 G HN 1.007 nan 8.290 nan 0.000 0.483 93 V N 1.307 121.278 119.914 0.095 0.000 2.295 93 V HA -0.016 4.104 4.120 0.000 0.000 0.246 93 V C 2.146 178.275 176.094 0.058 0.000 1.049 93 V CA 1.705 64.077 62.300 0.121 0.000 1.024 93 V CB -1.438 30.417 31.823 0.053 0.000 0.648 93 V HN 0.870 nan 8.190 nan 0.000 0.447 94 A N -0.173 122.633 122.820 -0.024 0.000 2.466 94 A HA 0.273 4.593 4.320 0.000 0.000 0.238 94 A C 1.779 179.308 177.584 -0.092 0.000 1.074 94 A CA 0.743 52.748 52.037 -0.053 0.000 0.774 94 A CB 0.385 19.287 19.000 -0.163 0.000 1.015 94 A HN 0.228 nan 8.150 nan 0.000 0.498 95 S N 0.065 115.771 115.700 0.010 0.000 2.377 95 S HA -0.082 4.388 4.470 0.000 0.000 0.223 95 S C 1.557 176.176 174.600 0.032 0.000 1.030 95 S CA 1.669 59.889 58.200 0.033 0.000 0.970 95 S CB -0.602 62.651 63.200 0.089 0.000 0.830 95 S HN 0.900 nan 8.310 nan 0.000 0.473 96 F N 1.435 121.431 119.950 0.077 0.000 2.451 96 F HA 0.287 4.814 4.527 0.000 0.000 0.299 96 F C 0.440 176.292 175.800 0.087 0.000 1.101 96 F CA -0.071 57.981 58.000 0.086 0.000 1.436 96 F CB -0.781 38.290 39.000 0.117 0.000 1.074 96 F HN -0.017 nan 8.300 nan 0.000 0.553 97 L N 2.920 123.770 121.223 -0.620 0.000 2.534 97 L HA -0.033 4.308 4.340 0.000 0.000 0.271 97 L C 0.897 177.721 176.870 -0.076 0.000 1.178 97 L CA 0.117 54.719 54.840 -0.396 0.000 0.907 97 L CB 0.184 41.985 42.059 -0.431 0.000 1.164 97 L HN 0.338 nan 8.230 nan 0.000 0.482 98 Q N 4.719 124.526 119.800 0.011 0.000 3.130 98 Q HA -0.124 4.216 4.340 0.000 0.000 0.382 98 Q C -0.750 175.325 176.000 0.125 0.000 1.060 98 Q CA 0.999 56.855 55.803 0.089 0.000 1.211 98 Q CB 0.411 29.226 28.738 0.129 0.000 1.041 98 Q HN 0.473 nan 8.270 nan 0.000 0.440 99 K N 2.255 122.684 120.400 0.048 0.000 2.123 99 K HA 0.815 5.135 4.320 0.000 0.000 0.248 99 K C -0.186 176.216 176.600 -0.330 0.000 0.969 99 K CA -0.250 56.001 56.287 -0.061 0.000 0.882 99 K CB 1.907 34.395 32.500 -0.020 0.000 1.080 99 K HN 0.815 nan 8.250 nan 0.000 0.441 100 G N 0.678 108.907 108.800 -0.952 0.000 2.451 100 G HA2 0.151 4.111 3.960 0.000 0.000 0.292 100 G HA3 0.151 4.111 3.960 0.000 0.000 0.292 100 G C -1.992 172.285 174.900 -1.038 0.000 1.427 100 G CA -0.614 43.915 45.100 -0.953 0.000 0.792 100 G HN 0.507 nan 8.290 nan 0.000 0.498 101 N N 0.704 119.238 118.700 -0.277 0.000 2.533 101 N HA 0.434 5.174 4.740 0.000 0.000 0.289 101 N C -1.770 173.850 175.510 0.184 0.000 1.103 101 N CA -0.371 52.685 53.050 0.011 0.000 0.877 101 N CB 2.189 40.680 38.487 0.007 0.000 1.419 101 N HN 0.458 nan 8.380 nan 0.000 0.517 102 D N 0.771 121.362 120.400 0.318 0.000 2.533 102 D HA 0.381 5.021 4.640 0.000 0.000 0.247 102 D C -0.446 176.001 176.300 0.244 0.000 1.056 102 D CA -0.306 53.856 54.000 0.270 0.000 1.054 102 D CB 1.183 42.197 40.800 0.357 0.000 1.400 102 D HN 0.344 nan 8.370 nan 0.000 0.533 103 D N -0.730 119.776 120.400 0.177 0.000 2.411 103 D HA 0.295 4.935 4.640 0.000 0.000 0.251 103 D C -0.623 175.882 176.300 0.342 0.000 1.201 103 D CA 0.375 54.508 54.000 0.222 0.000 0.996 103 D CB 0.698 41.536 40.800 0.064 0.000 1.101 103 D HN 0.273 nan 8.370 nan 0.000 0.504 104 H N -0.383 118.892 119.070 0.342 0.000 3.278 104 H HA 0.210 4.766 4.556 0.000 0.000 0.326 104 H C -1.742 173.934 175.328 0.579 0.000 1.113 104 H CA -0.524 55.767 56.048 0.404 0.000 1.553 104 H CB 0.110 30.196 29.762 0.540 0.000 1.997 104 H HN 0.175 nan 8.280 nan 0.000 0.456 105 W N 6.567 127.819 121.300 -0.080 0.000 2.318 105 W HA 0.353 5.013 4.660 0.000 0.000 0.315 105 W C -0.356 175.979 176.519 -0.305 0.000 1.033 105 W CA -1.185 56.083 57.345 -0.128 0.000 1.275 105 W CB 0.738 30.180 29.460 -0.031 0.000 1.250 105 W HN 0.496 nan 8.180 nan 0.000 0.421 106 I N 5.718 126.122 120.570 -0.276 0.000 2.472 106 I HA -0.105 4.065 4.170 0.000 0.000 0.305 106 I C 1.403 177.357 176.117 -0.271 0.000 1.196 106 I CA 0.262 61.269 61.300 -0.488 0.000 1.613 106 I CB -0.859 36.495 38.000 -1.077 0.000 1.501 106 I HN 0.224 nan 8.210 nan 0.000 0.754 107 V N 4.461 124.318 119.914 -0.095 0.000 2.236 107 V HA -0.284 3.836 4.120 0.000 0.000 0.255 107 V C 0.946 176.997 176.094 -0.072 0.000 1.068 107 V CA 2.152 64.428 62.300 -0.040 0.000 1.044 107 V CB -0.475 31.346 31.823 -0.004 0.000 0.653 107 V HN 0.812 nan 8.190 nan 0.000 0.448 108 D N -3.750 116.620 120.400 -0.051 0.000 2.692 108 D HA 0.532 5.172 4.640 0.000 0.000 0.290 108 D C -0.714 175.643 176.300 0.095 0.000 1.281 108 D CA 0.411 54.420 54.000 0.014 0.000 0.804 108 D CB 2.132 42.968 40.800 0.060 0.000 1.331 108 D HN 0.242 nan 8.370 nan 0.000 0.432 109 T N -0.836 113.798 114.554 0.135 0.000 2.669 109 T HA 0.347 4.697 4.350 0.000 0.000 0.305 109 T C -1.715 172.682 174.700 -0.505 0.000 1.838 109 T CA 0.036 62.051 62.100 -0.141 0.000 0.978 109 T CB 0.682 69.426 68.868 -0.206 0.000 1.851 109 T HN 0.486 nan 8.240 nan 0.000 0.503 110 D N 0.024 119.862 120.400 -0.935 0.000 2.527 110 D HA 0.166 4.806 4.640 0.000 0.000 0.224 110 D C 0.831 177.072 176.300 -0.098 0.000 1.217 110 D CA 0.018 53.726 54.000 -0.486 0.000 0.819 110 D CB -0.192 40.258 40.800 -0.584 0.000 1.061 110 D HN 0.602 nan 8.370 nan 0.000 0.515 111 Y N 1.183 121.443 120.300 -0.066 0.000 2.818 111 Y HA -0.400 4.151 4.550 0.000 0.000 0.487 111 Y C 1.665 177.592 175.900 0.046 0.000 1.146 111 Y CA 1.937 60.087 58.100 0.083 0.000 2.839 111 Y CB -1.639 36.858 38.460 0.060 0.000 0.893 111 Y HN 0.359 nan 8.280 nan 0.000 0.545 112 D N -0.885 119.589 120.400 0.124 0.000 2.271 112 D HA 0.009 4.649 4.640 0.000 0.000 0.206 112 D C 1.601 177.894 176.300 -0.012 0.000 0.967 112 D CA 1.938 55.943 54.000 0.010 0.000 0.867 112 D CB -0.195 40.607 40.800 0.002 0.000 0.960 112 D HN 0.625 nan 8.370 nan 0.000 0.509 113 T N -2.736 111.865 114.554 0.078 0.000 3.115 113 T HA 0.111 4.461 4.350 0.000 0.000 0.256 113 T C 0.545 175.510 174.700 0.441 0.000 0.970 113 T CA -0.247 61.955 62.100 0.170 0.000 1.010 113 T CB -0.217 68.739 68.868 0.146 0.000 1.151 113 T HN 0.268 nan 8.240 nan 0.000 0.479 114 Y N 1.385 121.909 120.300 0.375 0.000 2.598 114 Y HA 0.897 5.447 4.550 0.000 0.000 0.340 114 Y C -0.928 174.969 175.900 -0.006 0.000 1.038 114 Y CA -2.345 55.900 58.100 0.241 0.000 1.100 114 Y CB 1.384 39.907 38.460 0.104 0.000 1.281 114 Y HN 0.374 nan 8.280 nan 0.000 0.488 115 A N 1.516 124.441 122.820 0.175 0.000 2.513 115 A HA 0.685 5.006 4.320 0.000 0.000 0.296 115 A C -2.311 175.299 177.584 0.044 0.000 1.052 115 A CA -0.644 51.360 52.037 -0.055 0.000 0.714 115 A CB 1.304 19.873 19.000 -0.719 0.000 1.279 115 A HN 0.825 nan 8.150 nan 0.000 0.397 116 V N 3.458 123.406 119.914 0.056 0.000 2.525 116 V HA 0.591 4.711 4.120 0.000 0.000 0.299 116 V C -0.325 175.772 176.094 0.005 0.000 1.034 116 V CA -0.441 61.857 62.300 -0.002 0.000 0.863 116 V CB 1.641 33.446 31.823 -0.031 0.000 0.999 116 V HN 0.964 nan 8.190 nan 0.000 0.423 117 Q N 4.164 123.993 119.800 0.047 0.000 2.351 117 Q HA 0.524 4.864 4.340 0.000 0.000 0.273 117 Q C -2.264 173.822 176.000 0.143 0.000 1.077 117 Q CA -0.577 55.269 55.803 0.071 0.000 0.843 117 Q CB 2.968 31.785 28.738 0.132 0.000 1.367 117 Q HN 0.703 nan 8.270 nan 0.000 0.449 118 Y N 0.334 120.602 120.300 -0.052 0.000 2.524 118 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 118 Y C -1.554 174.188 175.900 -0.264 0.000 1.005 118 Y CA -0.541 57.466 58.100 -0.154 0.000 1.025 118 Y CB 2.363 40.701 38.460 -0.203 0.000 1.275 118 Y HN 0.590 nan 8.280 nan 0.000 0.460 119 S N 4.528 119.780 115.700 -0.747 0.000 2.720 119 S HA 0.298 4.768 4.470 0.000 0.000 0.278 119 S C -1.736 172.380 174.600 -0.807 0.000 1.172 119 S CA -0.598 57.193 58.200 -0.682 0.000 1.019 119 S CB 0.343 62.955 63.200 -0.980 0.000 1.049 119 S HN 0.925 nan 8.310 nan 0.000 0.483 120 c N 7.605 125.951 118.600 -0.423 0.000 2.135 120 c HA 0.479 5.049 4.570 0.000 0.000 0.345 120 c C 1.764 175.742 174.090 -0.187 0.000 1.067 120 c CA -0.451 55.728 56.329 -0.250 0.000 1.517 120 c CB -1.580 40.913 42.510 -0.028 0.000 1.923 120 c HN 1.128 nan 8.230 nan 0.000 0.466 121 R N 2.292 122.682 120.500 -0.184 0.000 2.097 121 R HA -0.053 4.287 4.340 0.000 0.000 0.236 121 R C 0.117 176.394 176.300 -0.038 0.000 1.135 121 R CA 1.220 57.280 56.100 -0.067 0.000 0.934 121 R CB -0.008 30.275 30.300 -0.027 0.000 0.846 121 R HN 0.515 nan 8.270 nan 0.000 0.431 122 L N 0.491 121.686 121.223 -0.046 0.000 2.422 122 L HA 0.342 4.682 4.340 0.000 0.000 0.264 122 L C -0.276 176.579 176.870 -0.025 0.000 0.984 122 L CA -0.871 53.954 54.840 -0.025 0.000 0.819 122 L CB 1.511 43.560 42.059 -0.017 0.000 1.330 122 L HN 0.021 nan 8.230 nan 0.000 0.410 123 L N 1.984 123.196 121.223 -0.018 0.000 2.436 123 L HA 0.283 4.623 4.340 0.000 0.000 0.265 123 L C 0.363 177.221 176.870 -0.020 0.000 1.168 123 L CA 0.220 55.048 54.840 -0.020 0.000 0.815 123 L CB 0.828 42.877 42.059 -0.016 0.000 1.109 123 L HN 0.705 nan 8.230 nan 0.000 0.462 124 N N 0.530 119.215 118.700 -0.026 0.000 2.456 124 N HA 0.285 5.025 4.740 0.000 0.000 0.296 124 N C 1.188 176.683 175.510 -0.024 0.000 1.102 124 N CA -0.777 52.259 53.050 -0.024 0.000 0.924 124 N CB 1.495 39.966 38.487 -0.027 0.000 1.186 124 N HN 0.439 nan 8.380 nan 0.000 0.492 125 L N 0.571 121.783 121.223 -0.019 0.000 2.125 125 L HA -0.377 3.963 4.340 0.000 0.000 0.234 125 L C 1.610 178.468 176.870 -0.021 0.000 1.110 125 L CA 1.934 56.764 54.840 -0.017 0.000 0.832 125 L CB -1.130 40.921 42.059 -0.015 0.000 0.922 125 L HN 0.652 nan 8.230 nan 0.000 0.449 126 D N -0.648 119.736 120.400 -0.026 0.000 2.154 126 D HA 0.108 4.748 4.640 0.000 0.000 0.211 126 D C 1.823 178.097 176.300 -0.042 0.000 0.977 126 D CA 1.322 55.303 54.000 -0.032 0.000 0.869 126 D CB -0.499 40.280 40.800 -0.034 0.000 1.022 126 D HN 0.562 nan 8.370 nan 0.000 0.461 127 G N -0.511 108.255 108.800 -0.057 0.000 4.731 127 G HA2 0.057 4.017 3.960 0.000 0.000 0.219 127 G HA3 0.057 4.017 3.960 0.000 0.000 0.219 127 G C -0.040 174.788 174.900 -0.119 0.000 0.668 127 G CA -0.056 44.996 45.100 -0.081 0.000 0.964 127 G HN 0.332 nan 8.290 nan 0.000 0.679 128 T N 0.217 114.718 114.554 -0.089 0.000 2.816 128 T HA 0.462 4.812 4.350 0.000 0.000 0.282 128 T C 0.024 174.698 174.700 -0.043 0.000 0.993 128 T CA -0.130 61.919 62.100 -0.084 0.000 0.994 128 T CB 1.940 70.786 68.868 -0.038 0.000 1.025 128 T HN 0.326 nan 8.240 nan 0.000 0.529 129 c N 1.249 119.862 118.600 0.022 0.000 2.303 129 c HA 0.758 5.328 4.570 0.000 0.000 0.326 129 c C 1.337 175.441 174.090 0.024 0.000 1.285 129 c CA -0.298 56.061 56.329 0.050 0.000 1.675 129 c CB -0.716 41.903 42.510 0.182 0.000 2.289 129 c HN 1.000 nan 8.230 nan 0.000 0.512 130 A N 3.608 126.421 122.820 -0.011 0.000 1.908 130 A HA 0.176 4.496 4.320 0.000 0.000 0.217 130 A C 0.843 178.395 177.584 -0.055 0.000 1.378 130 A CA 0.686 52.707 52.037 -0.027 0.000 0.613 130 A CB -0.665 18.320 19.000 -0.026 0.000 1.053 130 A HN 0.840 nan 8.150 nan 0.000 0.484 131 D N 1.277 121.639 120.400 -0.063 0.000 2.358 131 D HA 0.374 5.014 4.640 0.000 0.000 0.258 131 D C -0.682 175.530 176.300 -0.146 0.000 1.223 131 D CA 0.682 54.627 54.000 -0.092 0.000 0.886 131 D CB 0.404 41.166 40.800 -0.064 0.000 1.120 131 D HN 0.347 nan 8.370 nan 0.000 0.482 132 S N 2.565 118.138 115.700 -0.212 0.000 2.546 132 S HA 0.571 5.041 4.470 0.000 0.000 0.272 132 S C -0.954 173.394 174.600 -0.419 0.000 1.140 132 S CA -1.052 56.919 58.200 -0.383 0.000 0.920 132 S CB 1.367 64.363 63.200 -0.339 0.000 1.083 132 S HN 0.391 nan 8.310 nan 0.000 0.476 133 Y N -0.027 119.916 120.300 -0.594 0.000 2.553 133 Y HA 0.896 5.447 4.550 0.000 0.000 0.347 133 Y C -0.630 174.965 175.900 -0.509 0.000 1.019 133 Y CA -0.707 57.041 58.100 -0.585 0.000 1.032 133 Y CB 1.419 39.477 38.460 -0.671 0.000 1.284 133 Y HN 1.144 nan 8.280 nan 0.000 0.466 134 S N 1.977 117.544 115.700 -0.221 0.000 2.638 134 S HA 0.862 5.332 4.470 0.000 0.000 0.274 134 S C -1.924 172.445 174.600 -0.384 0.000 1.157 134 S CA -0.709 57.401 58.200 -0.149 0.000 0.826 134 S CB 1.703 64.847 63.200 -0.094 0.000 1.139 134 S HN 0.637 nan 8.310 nan 0.000 0.474 135 F N -0.563 119.410 119.950 0.038 0.000 2.629 135 F HA 0.711 5.238 4.527 0.000 0.000 0.316 135 F C -0.627 174.955 175.800 -0.363 0.000 1.081 135 F CA -0.890 56.958 58.000 -0.254 0.000 0.954 135 F CB 2.576 41.111 39.000 -0.776 0.000 1.337 135 F HN 0.461 nan 8.300 nan 0.000 0.474 136 V N 2.354 122.143 119.914 -0.209 0.000 2.467 136 V HA 0.268 4.388 4.120 0.000 0.000 0.260 136 V C -0.808 175.240 176.094 -0.077 0.000 0.963 136 V CA -0.724 61.488 62.300 -0.147 0.000 0.856 136 V CB -0.384 31.388 31.823 -0.086 0.000 1.087 136 V HN 0.455 nan 8.190 nan 0.000 0.467 137 F N 1.526 121.552 119.950 0.127 0.000 2.506 137 F HA 0.522 5.049 4.527 0.000 0.000 0.351 137 F C 1.002 176.959 175.800 0.263 0.000 1.136 137 F CA 0.316 58.400 58.000 0.140 0.000 1.298 137 F CB 1.012 39.921 39.000 -0.152 0.000 1.145 137 F HN 0.413 nan 8.300 nan 0.000 0.593 138 S N 2.342 118.523 115.700 0.802 0.000 2.526 138 S HA 0.438 4.908 4.470 0.000 0.000 0.293 138 S C 0.783 175.816 174.600 0.721 0.000 1.092 138 S CA -0.929 57.720 58.200 0.749 0.000 0.980 138 S CB 1.394 64.819 63.200 0.376 0.000 1.048 138 S HN 0.595 nan 8.310 nan 0.000 0.483 139 R N 1.557 122.219 120.500 0.270 0.000 2.235 139 R HA 0.087 4.427 4.340 0.000 0.000 0.213 139 R C -0.318 175.964 176.300 -0.030 0.000 1.059 139 R CA 0.635 56.581 56.100 -0.256 0.000 0.997 139 R CB -0.611 29.390 30.300 -0.498 0.000 0.884 139 R HN 0.731 nan 8.270 nan 0.000 0.462 140 D N 0.395 120.789 120.400 -0.010 0.000 2.454 140 D HA 0.151 4.791 4.640 0.000 0.000 0.247 140 D C -1.743 174.408 176.300 -0.248 0.000 1.129 140 D CA -2.348 51.557 54.000 -0.158 0.000 0.877 140 D CB 1.615 42.357 40.800 -0.096 0.000 1.082 140 D HN -0.168 nan 8.370 nan 0.000 0.537 141 P HA -0.154 nan 4.420 nan 0.000 0.222 141 P C 0.629 177.735 177.300 -0.323 0.000 1.142 141 P CA 0.589 63.321 63.100 -0.613 0.000 0.788 141 P CB 0.356 31.409 31.700 -1.078 0.000 0.767 142 N N -0.434 118.120 118.700 -0.243 0.000 2.571 142 N HA 0.093 4.833 4.740 0.000 0.000 0.189 142 N C 1.119 176.579 175.510 -0.084 0.000 1.154 142 N CA 1.145 54.113 53.050 -0.137 0.000 0.907 142 N CB -0.064 38.358 38.487 -0.108 0.000 0.977 142 N HN 0.271 nan 8.380 nan 0.000 0.449 143 G N -0.938 107.816 108.800 -0.077 0.000 2.225 143 G HA2 0.136 4.096 3.960 0.000 0.000 0.203 143 G HA3 0.136 4.096 3.960 0.000 0.000 0.203 143 G C -1.958 172.952 174.900 0.016 0.000 1.335 143 G CA -0.535 44.551 45.100 -0.025 0.000 1.183 143 G HN 0.223 nan 8.290 nan 0.000 0.488 144 L N 1.104 122.343 121.223 0.026 0.000 2.735 144 L HA 0.567 4.907 4.340 0.000 0.000 0.258 144 L C -2.263 174.631 176.870 0.040 0.000 0.920 144 L CA -0.862 54.012 54.840 0.056 0.000 0.958 144 L CB 2.100 44.204 42.059 0.075 0.000 1.499 144 L HN 0.630 nan 8.230 nan 0.000 0.441 145 P HA 0.161 nan 4.420 nan 0.000 0.265 145 P C -2.286 175.030 177.300 0.027 0.000 1.193 145 P CA -0.820 62.303 63.100 0.038 0.000 0.765 145 P CB 0.421 32.153 31.700 0.053 0.000 0.823 146 P HA -0.255 nan 4.420 nan 0.000 0.218 146 P C 1.413 178.706 177.300 -0.012 0.000 1.154 146 P CA 1.579 64.675 63.100 -0.005 0.000 0.872 146 P CB 0.195 31.892 31.700 -0.005 0.000 0.790 147 E N 0.375 120.579 120.200 0.006 0.000 2.086 147 E HA -0.214 4.136 4.350 0.000 0.000 0.200 147 E C 2.155 178.748 176.600 -0.012 0.000 1.012 147 E CA 2.015 58.420 56.400 0.008 0.000 0.812 147 E CB -1.200 28.523 29.700 0.038 0.000 0.743 147 E HN 0.218 nan 8.360 nan 0.000 0.453 148 A N 0.239 123.069 122.820 0.017 0.000 1.858 148 A HA -0.267 4.053 4.320 0.000 0.000 0.216 148 A C 2.150 179.633 177.584 -0.167 0.000 1.190 148 A CA 1.925 53.939 52.037 -0.039 0.000 0.617 148 A CB -0.726 18.350 19.000 0.127 0.000 0.827 148 A HN 0.398 nan 8.150 nan 0.000 0.443 149 Q N -0.459 119.287 119.800 -0.091 0.000 2.029 149 Q HA -0.278 4.062 4.340 0.000 0.000 0.209 149 Q C 2.210 178.125 176.000 -0.142 0.000 0.999 149 Q CA 2.001 57.736 55.803 -0.113 0.000 0.857 149 Q CB -0.349 28.349 28.738 -0.068 0.000 0.926 149 Q HN 0.681 nan 8.270 nan 0.000 0.415 150 K N 0.280 120.620 120.400 -0.101 0.000 2.077 150 K HA -0.228 4.092 4.320 0.000 0.000 0.213 150 K C 2.022 178.545 176.600 -0.127 0.000 1.051 150 K CA 1.638 57.870 56.287 -0.092 0.000 0.929 150 K CB -0.080 32.386 32.500 -0.057 0.000 0.715 150 K HN 0.179 nan 8.250 nan 0.000 0.451 151 I N 0.576 121.041 120.570 -0.175 0.000 2.202 151 I HA -0.208 3.962 4.170 0.000 0.000 0.242 151 I C 2.372 178.315 176.117 -0.289 0.000 1.091 151 I CA 0.947 62.109 61.300 -0.230 0.000 1.368 151 I CB -1.018 36.777 38.000 -0.340 0.000 1.058 151 I HN 0.024 nan 8.210 nan 0.000 0.410 152 V N 1.335 121.034 119.914 -0.359 0.000 2.282 152 V HA -0.308 3.812 4.120 0.000 0.000 0.249 152 V C 2.771 178.711 176.094 -0.256 0.000 1.057 152 V CA 2.036 64.134 62.300 -0.336 0.000 1.032 152 V CB -0.906 30.726 31.823 -0.318 0.000 0.645 152 V HN 0.425 nan 8.190 nan 0.000 0.447 153 R N -0.273 120.101 120.500 -0.209 0.000 2.143 153 R HA -0.283 4.057 4.340 0.000 0.000 0.239 153 R C 2.448 178.666 176.300 -0.137 0.000 1.126 153 R CA 2.435 58.437 56.100 -0.162 0.000 0.927 153 R CB -0.426 29.805 30.300 -0.115 0.000 0.860 153 R HN 0.536 nan 8.270 nan 0.000 0.433 154 Q N 0.216 119.944 119.800 -0.120 0.000 1.906 154 Q HA -0.257 4.083 4.340 0.000 0.000 0.221 154 Q C 2.059 178.003 176.000 -0.094 0.000 1.021 154 Q CA 1.906 57.655 55.803 -0.090 0.000 0.880 154 Q CB -0.682 28.005 28.738 -0.084 0.000 0.966 154 Q HN 0.400 nan 8.270 nan 0.000 0.418 155 R N 0.855 121.285 120.500 -0.117 0.000 2.224 155 R HA -0.246 4.094 4.340 0.000 0.000 0.251 155 R C 2.237 178.472 176.300 -0.109 0.000 1.123 155 R CA 2.227 58.258 56.100 -0.115 0.000 0.944 155 R CB -1.265 28.953 30.300 -0.138 0.000 0.910 155 R HN 0.580 nan 8.270 nan 0.000 0.440 156 Q N 0.300 120.026 119.800 -0.124 0.000 2.045 156 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 156 Q C 2.212 178.203 176.000 -0.015 0.000 0.991 156 Q CA 1.806 57.571 55.803 -0.062 0.000 0.851 156 Q CB -0.260 28.380 28.738 -0.163 0.000 0.911 156 Q HN 0.522 nan 8.270 nan 0.000 0.418 157 E N 0.668 120.851 120.200 -0.029 0.000 2.118 157 E HA -0.218 4.132 4.350 0.000 0.000 0.195 157 E C 1.769 178.378 176.600 0.015 0.000 0.992 157 E CA 1.114 57.515 56.400 0.002 0.000 0.804 157 E CB 0.140 29.834 29.700 -0.009 0.000 0.741 157 E HN 0.372 nan 8.360 nan 0.000 0.458 158 E N -0.020 120.170 120.200 -0.016 0.000 2.150 158 E HA -0.152 4.198 4.350 0.000 0.000 0.193 158 E C 1.677 178.252 176.600 -0.041 0.000 0.985 158 E CA 0.672 57.074 56.400 0.003 0.000 0.814 158 E CB 0.008 29.692 29.700 -0.027 0.000 0.752 158 E HN 0.343 nan 8.360 nan 0.000 0.466 159 L N 0.279 121.373 121.223 -0.215 0.000 2.627 159 L HA 0.125 4.465 4.340 0.000 0.000 0.232 159 L C 0.156 176.965 176.870 -0.102 0.000 1.150 159 L CA -0.513 53.950 54.840 -0.628 0.000 0.917 159 L CB -0.114 41.701 42.059 -0.407 0.000 1.104 159 L HN 0.170 nan 8.230 nan 0.000 0.445 160 c N 0.993 119.659 118.600 0.110 0.000 3.896 160 c HA -0.171 4.399 4.570 0.000 0.000 0.300 160 c C 1.234 175.400 174.090 0.127 0.000 1.322 160 c CA 0.376 56.806 56.329 0.167 0.000 2.130 160 c CB -2.346 40.330 42.510 0.276 0.000 1.363 160 c HN 0.607 nan 8.230 nan 0.000 0.642 161 L N -1.174 120.112 121.223 0.105 0.000 3.520 161 L HA 0.289 4.629 4.340 0.000 0.000 0.323 161 L C 1.398 178.372 176.870 0.173 0.000 1.246 161 L CA 0.367 55.277 54.840 0.117 0.000 1.085 161 L CB -0.261 41.874 42.059 0.126 0.000 1.477 161 L HN 0.535 nan 8.230 nan 0.000 0.624 162 A N 0.736 123.628 122.820 0.119 0.000 2.613 162 A HA 0.109 4.429 4.320 0.000 0.000 0.230 162 A C 1.210 178.857 177.584 0.104 0.000 1.051 162 A CA 1.042 53.135 52.037 0.092 0.000 0.754 162 A CB 0.053 19.075 19.000 0.037 0.000 0.979 162 A HN 0.633 nan 8.150 nan 0.000 0.510 163 R N -0.311 120.250 120.500 0.101 0.000 2.991 163 R HA -0.275 4.065 4.340 0.000 0.000 0.236 163 R C 1.262 177.634 176.300 0.120 0.000 0.788 163 R CA 2.170 58.322 56.100 0.086 0.000 1.764 163 R CB -1.436 28.891 30.300 0.045 0.000 1.289 163 R HN 0.893 nan 8.270 nan 0.000 0.583 164 Q N 0.450 120.315 119.800 0.110 0.000 2.624 164 Q HA -0.061 4.279 4.340 0.000 0.000 0.219 164 Q C -0.506 175.456 176.000 -0.063 0.000 0.973 164 Q CA 0.685 56.493 55.803 0.008 0.000 0.983 164 Q CB -0.194 28.503 28.738 -0.069 0.000 0.992 164 Q HN 0.383 nan 8.270 nan 0.000 0.574 165 Y N 0.760 121.031 120.300 -0.048 0.000 2.335 165 Y HA 0.235 4.785 4.550 0.000 0.000 0.339 165 Y C 0.152 176.030 175.900 -0.036 0.000 0.987 165 Y CA -1.026 57.041 58.100 -0.054 0.000 1.140 165 Y CB 0.844 39.270 38.460 -0.057 0.000 1.173 165 Y HN -0.049 nan 8.280 nan 0.000 0.486 166 R N 4.447 124.980 120.500 0.055 0.000 2.202 166 R HA 0.328 4.668 4.340 0.000 0.000 0.334 166 R C -0.893 175.451 176.300 0.074 0.000 1.036 166 R CA -0.676 55.449 56.100 0.042 0.000 0.878 166 R CB 0.938 31.239 30.300 0.002 0.000 1.067 166 R HN 0.639 nan 8.270 nan 0.000 0.457 167 L N 4.415 125.684 121.223 0.076 0.000 2.416 167 L HA 0.215 4.555 4.340 0.000 0.000 0.272 167 L C 0.142 177.066 176.870 0.089 0.000 1.161 167 L CA -0.178 54.714 54.840 0.087 0.000 0.845 167 L CB 0.586 42.687 42.059 0.070 0.000 1.119 167 L HN 0.522 nan 8.230 nan 0.000 0.464 168 I N 4.516 125.163 120.570 0.129 0.000 2.638 168 I HA 0.176 4.346 4.170 0.000 0.000 0.286 168 I C -0.017 176.219 176.117 0.197 0.000 1.088 168 I CA -0.518 60.876 61.300 0.157 0.000 1.397 168 I CB 1.208 39.355 38.000 0.245 0.000 1.414 168 I HN 0.307 nan 8.210 nan 0.000 0.566 169 V N 1.998 121.996 119.914 0.141 0.000 2.667 169 V HA 0.453 4.574 4.120 0.000 0.000 0.308 169 V C -0.754 175.420 176.094 0.135 0.000 1.048 169 V CA -0.682 61.708 62.300 0.149 0.000 0.928 169 V CB 1.457 33.313 31.823 0.055 0.000 1.004 169 V HN 0.652 nan 8.190 nan 0.000 0.444 170 H N 3.051 122.162 119.070 0.067 0.000 2.348 170 H HA 0.335 4.891 4.556 0.000 0.000 0.232 170 H C 0.753 176.125 175.328 0.074 0.000 1.419 170 H CA -0.146 55.953 56.048 0.084 0.000 1.416 170 H CB 0.373 30.193 29.762 0.097 0.000 1.510 170 H HN 0.964 nan 8.280 nan 0.000 0.507 171 N N 0.355 119.118 118.700 0.106 0.000 2.515 171 N HA 0.017 4.757 4.740 0.000 0.000 0.185 171 N C 1.440 177.018 175.510 0.113 0.000 1.109 171 N CA 0.675 53.786 53.050 0.102 0.000 0.903 171 N CB 0.502 39.041 38.487 0.087 0.000 0.969 171 N HN 0.445 nan 8.380 nan 0.000 0.450 172 G N -0.683 108.188 108.800 0.119 0.000 2.137 172 G HA2 -0.387 3.573 3.960 0.000 0.000 0.237 172 G HA3 -0.387 3.573 3.960 0.000 0.000 0.237 172 G C 0.381 175.348 174.900 0.112 0.000 1.002 172 G CA 0.240 45.405 45.100 0.109 0.000 0.702 172 G HN 0.364 nan 8.290 nan 0.000 0.515 173 Y N 0.053 120.350 120.300 -0.006 0.000 2.181 173 Y HA -0.289 4.261 4.550 0.000 0.000 0.279 173 Y C 2.096 177.991 175.900 -0.008 0.000 1.228 173 Y CA 1.785 59.878 58.100 -0.011 0.000 1.164 173 Y CB -0.433 38.008 38.460 -0.031 0.000 0.959 173 Y HN 0.608 nan 8.280 nan 0.000 0.521 174 c N 0.000 118.593 118.600 -0.011 0.000 2.653 174 c HA 0.000 4.570 4.570 0.000 0.000 0.325 174 c CA 0.000 56.280 56.329 -0.082 0.000 1.963 174 c CB 0.000 42.492 42.510 -0.029 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568