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 1hbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYcD 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 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 R N 2.649 123.162 120.500 0.021 0.000 2.484 2 R HA 0.098 4.439 4.340 0.000 0.000 0.293 2 R C -0.105 176.222 176.300 0.045 0.000 1.023 2 R CA 0.088 56.209 56.100 0.034 0.000 1.037 2 R CB -0.076 30.245 30.300 0.034 0.000 0.951 2 R HN 0.170 nan 8.270 nan 0.000 0.418 3 D N 1.450 121.881 120.400 0.050 0.000 2.389 3 D HA 0.007 4.648 4.640 0.000 0.000 0.247 3 D C 0.066 176.423 176.300 0.095 0.000 1.128 3 D CA -0.268 53.756 54.000 0.041 0.000 0.884 3 D CB 0.792 41.599 40.800 0.012 0.000 1.194 3 D HN 0.440 nan 8.370 nan 0.000 0.441 4 c N 4.029 122.661 118.600 0.052 0.000 3.000 4 c HA 0.262 4.832 4.570 0.000 0.000 0.286 4 c C 0.777 174.778 174.090 -0.148 0.000 1.343 4 c CA -0.448 55.946 56.329 0.108 0.000 1.742 4 c CB -1.081 41.501 42.510 0.120 0.000 2.200 4 c HN 0.404 nan 8.230 nan 0.000 0.621 5 R N 0.674 121.023 120.500 -0.252 0.000 2.347 5 R HA 0.215 4.556 4.340 0.000 0.000 0.304 5 R C 1.173 177.019 176.300 -0.757 0.000 1.072 5 R CA -0.218 55.680 56.100 -0.336 0.000 0.980 5 R CB 0.756 30.940 30.300 -0.194 0.000 0.986 5 R HN 0.094 nan 8.270 nan 0.000 0.448 6 V N 2.218 121.732 119.914 -0.667 0.000 2.278 6 V HA -0.338 3.782 4.120 0.000 0.000 0.251 6 V C 2.258 178.127 176.094 -0.374 0.000 1.062 6 V CA 2.576 64.434 62.300 -0.737 0.000 1.038 6 V CB -0.537 31.170 31.823 -0.192 0.000 0.646 6 V HN 0.994 nan 8.190 nan 0.000 0.447 7 S N 0.511 116.116 115.700 -0.157 0.000 2.465 7 S HA -0.161 4.310 4.470 0.000 0.000 0.241 7 S C 1.821 176.378 174.600 -0.072 0.000 1.000 7 S CA 1.442 59.628 58.200 -0.025 0.000 0.964 7 S CB -0.510 62.680 63.200 -0.016 0.000 0.763 7 S HN 0.784 nan 8.310 nan 0.000 0.512 8 S N -0.258 115.332 115.700 -0.183 0.000 2.535 8 S HA 0.342 4.812 4.470 0.000 0.000 0.214 8 S C 0.078 174.704 174.600 0.045 0.000 0.980 8 S CA -0.793 57.357 58.200 -0.083 0.000 0.907 8 S CB -0.556 62.591 63.200 -0.087 0.000 0.790 8 S HN 0.267 nan 8.310 nan 0.000 0.510 9 F N 3.743 123.721 119.950 0.046 0.000 2.529 9 F HA 0.465 4.992 4.527 0.000 0.000 0.365 9 F C 1.146 176.934 175.800 -0.020 0.000 1.102 9 F CA -1.163 56.847 58.000 0.017 0.000 1.271 9 F CB 0.166 39.196 39.000 0.051 0.000 1.120 9 F HN -0.021 nan 8.300 nan 0.000 0.579 10 R N 2.108 122.704 120.500 0.161 0.000 2.539 10 R HA 0.521 4.862 4.340 0.000 0.000 0.275 10 R C -0.300 176.002 176.300 0.003 0.000 1.077 10 R CA -0.480 55.644 56.100 0.039 0.000 1.097 10 R CB 0.695 31.005 30.300 0.017 0.000 1.018 10 R HN 0.499 nan 8.270 nan 0.000 0.483 11 V N -1.303 118.574 119.914 -0.061 0.000 3.155 11 V HA 0.543 4.663 4.120 0.000 0.000 0.313 11 V C -0.125 175.922 176.094 -0.079 0.000 1.162 11 V CA -1.435 60.807 62.300 -0.096 0.000 1.048 11 V CB 1.605 33.293 31.823 -0.225 0.000 1.092 11 V HN 0.509 nan 8.190 nan 0.000 0.447 12 K N 2.551 122.899 120.400 -0.087 0.000 2.436 12 K HA 0.110 4.430 4.320 0.000 0.000 0.282 12 K C 0.402 177.019 176.600 0.028 0.000 1.044 12 K CA 0.291 56.566 56.287 -0.020 0.000 1.028 12 K CB 0.155 32.660 32.500 0.008 0.000 0.919 12 K HN 0.907 nan 8.250 nan 0.000 0.474 13 E N 5.064 125.289 120.200 0.042 0.000 2.344 13 E HA -0.058 4.293 4.350 0.000 0.000 0.270 13 E C -0.615 176.041 176.600 0.093 0.000 1.021 13 E CA -0.098 56.329 56.400 0.045 0.000 0.887 13 E CB 0.141 29.861 29.700 0.033 0.000 0.997 13 E HN 0.708 nan 8.360 nan 0.000 0.429 14 N N 1.736 120.483 118.700 0.078 0.000 2.714 14 N HA -0.249 4.491 4.740 0.000 0.000 0.252 14 N C -0.567 175.035 175.510 0.153 0.000 1.014 14 N CA 0.555 53.659 53.050 0.089 0.000 0.735 14 N CB -1.539 36.981 38.487 0.056 0.000 0.924 14 N HN 0.540 nan 8.380 nan 0.000 0.540 15 F N 1.828 121.804 119.950 0.043 0.000 2.623 15 F HA -0.046 4.481 4.527 0.000 0.000 0.386 15 F C 0.862 176.742 175.800 0.133 0.000 1.068 15 F CA 0.200 58.259 58.000 0.099 0.000 1.265 15 F CB 0.404 39.416 39.000 0.021 0.000 1.026 15 F HN 0.049 nan 8.300 nan 0.000 0.568 16 D N 6.521 126.563 120.400 -0.598 0.000 2.427 16 D HA 0.143 4.783 4.640 0.000 0.000 0.226 16 D C 0.718 176.578 176.300 -0.733 0.000 1.076 16 D CA -0.257 53.433 54.000 -0.518 0.000 0.849 16 D CB 1.109 41.614 40.800 -0.493 0.000 1.052 16 D HN 0.661 nan 8.370 nan 0.000 0.515 17 K N 1.883 122.021 120.400 -0.436 0.000 2.063 17 K HA -0.149 4.172 4.320 0.000 0.000 0.208 17 K C 1.780 178.335 176.600 -0.074 0.000 1.048 17 K CA 1.344 57.513 56.287 -0.196 0.000 0.928 17 K CB 0.152 32.684 32.500 0.053 0.000 0.713 17 K HN 0.393 nan 8.250 nan 0.000 0.442 18 A N 1.289 124.050 122.820 -0.099 0.000 1.930 18 A HA -0.126 4.194 4.320 0.000 0.000 0.217 18 A C 1.954 179.490 177.584 -0.080 0.000 1.175 18 A CA 1.142 53.141 52.037 -0.064 0.000 0.627 18 A CB -0.264 18.694 19.000 -0.072 0.000 0.815 18 A HN 0.188 nan 8.150 nan 0.000 0.443 19 R N -2.383 118.007 120.500 -0.183 0.000 2.236 19 R HA 0.050 4.390 4.340 0.000 0.000 0.208 19 R C 1.428 177.800 176.300 0.120 0.000 1.036 19 R CA 0.785 56.762 56.100 -0.204 0.000 1.001 19 R CB -0.209 29.671 30.300 -0.700 0.000 0.896 19 R HN 0.554 nan 8.270 nan 0.000 0.464 20 F N 1.198 121.182 119.950 0.057 0.000 2.710 20 F HA 0.275 4.802 4.527 0.000 0.000 0.298 20 F C 0.960 176.893 175.800 0.222 0.000 1.137 20 F CA -0.605 57.559 58.000 0.273 0.000 1.444 20 F CB -0.073 39.019 39.000 0.153 0.000 1.111 20 F HN -0.130 nan 8.300 nan 0.000 0.580 21 A N 0.521 123.430 122.820 0.147 0.000 2.492 21 A HA 0.459 4.780 4.320 0.000 0.000 0.236 21 A C 0.927 178.471 177.584 -0.067 0.000 1.078 21 A CA 0.753 52.837 52.037 0.078 0.000 0.773 21 A CB -0.920 18.108 19.000 0.047 0.000 1.023 21 A HN 1.008 nan 8.150 nan 0.000 0.504 22 G N -0.720 108.044 108.800 -0.059 0.000 2.362 22 G HA2 0.246 4.206 3.960 0.000 0.000 0.517 22 G HA3 0.246 4.206 3.960 0.000 0.000 0.517 22 G C -0.326 174.413 174.900 -0.268 0.000 1.256 22 G CA -0.267 44.714 45.100 -0.199 0.000 1.027 22 G HN 1.251 nan 8.290 nan 0.000 0.491 23 T N 0.612 114.938 114.554 -0.380 0.000 2.817 23 T HA 0.539 4.889 4.350 0.000 0.000 0.293 23 T C -0.782 173.548 174.700 -0.618 0.000 0.964 23 T CA 0.547 62.398 62.100 -0.415 0.000 1.085 23 T CB 0.642 69.290 68.868 -0.366 0.000 0.921 23 T HN 0.470 nan 8.240 nan 0.000 0.502 24 W N 2.249 123.308 121.300 -0.401 0.000 2.739 24 W HA 0.499 5.159 4.660 -0.000 0.000 0.331 24 W C -1.116 175.229 176.519 -0.291 0.000 1.049 24 W CA -1.041 56.110 57.345 -0.323 0.000 1.234 24 W CB 1.231 30.359 29.460 -0.554 0.000 1.404 24 W HN 0.602 nan 8.180 nan 0.000 0.477 25 Y N 2.370 122.900 120.300 0.384 0.000 2.335 25 Y HA 0.543 5.093 4.550 0.000 0.000 0.339 25 Y C 0.653 176.879 175.900 0.543 0.000 0.987 25 Y CA -1.126 57.155 58.100 0.300 0.000 1.140 25 Y CB 1.084 39.537 38.460 -0.012 0.000 1.173 25 Y HN 0.452 nan 8.280 nan 0.000 0.486 26 A N 4.993 128.248 122.820 0.724 0.000 2.404 26 A HA 0.182 4.503 4.320 0.000 0.000 0.273 26 A C 0.891 178.800 177.584 0.541 0.000 1.144 26 A CA -0.278 52.098 52.037 0.564 0.000 0.806 26 A CB 0.312 19.576 19.000 0.440 0.000 1.080 26 A HN 1.046 nan 8.150 nan 0.000 0.509 27 M N 1.543 121.370 119.600 0.378 0.000 2.545 27 M HA 0.282 4.763 4.480 0.000 0.000 0.264 27 M C 0.601 177.036 176.300 0.225 0.000 1.155 27 M CA 1.357 56.817 55.300 0.266 0.000 1.162 27 M CB 0.112 32.789 32.600 0.128 0.000 1.330 27 M HN 0.844 nan 8.290 nan 0.000 0.479 28 A N 0.435 123.395 122.820 0.233 0.000 2.609 28 A HA 0.653 4.973 4.320 0.000 0.000 0.291 28 A C -1.137 176.597 177.584 0.250 0.000 1.096 28 A CA -0.718 51.447 52.037 0.213 0.000 0.684 28 A CB 1.906 21.007 19.000 0.168 0.000 1.282 28 A HN 0.193 nan 8.150 nan 0.000 0.412 29 K N 0.600 121.135 120.400 0.225 0.000 2.556 29 K HA 0.511 4.831 4.320 0.000 0.000 0.274 29 K C -1.837 174.684 176.600 -0.131 0.000 0.966 29 K CA -0.708 55.584 56.287 0.009 0.000 0.865 29 K CB 1.904 34.252 32.500 -0.253 0.000 1.444 29 K HN 0.524 nan 8.250 nan 0.000 0.433 30 K N 2.696 122.829 120.400 -0.445 0.000 2.358 30 K HA 0.273 4.593 4.320 0.000 0.000 0.260 30 K C -1.384 174.945 176.600 -0.451 0.000 0.956 30 K CA -0.327 55.603 56.287 -0.595 0.000 0.834 30 K CB 1.213 33.130 32.500 -0.971 0.000 1.102 30 K HN 0.663 nan 8.250 nan 0.000 0.431 31 D N 4.919 125.093 120.400 -0.376 0.000 2.283 31 D HA 0.393 5.033 4.640 0.000 0.000 0.248 31 D C -1.955 174.060 176.300 -0.476 0.000 1.072 31 D CA -1.251 52.452 54.000 -0.495 0.000 0.929 31 D CB 1.250 41.876 40.800 -0.291 0.000 1.182 31 D HN 0.328 nan 8.370 nan 0.000 0.433 32 P HA 0.268 nan 4.420 nan 0.000 0.325 32 P C -0.553 176.583 177.300 -0.273 0.000 1.298 32 P CA -0.586 62.284 63.100 -0.382 0.000 0.771 32 P CB 1.190 32.671 31.700 -0.364 0.000 1.389 33 E N -0.988 119.114 120.200 -0.163 0.000 2.373 33 E HA 0.448 4.798 4.350 0.000 0.000 0.263 33 E C 0.438 176.996 176.600 -0.070 0.000 1.073 33 E CA 0.199 56.540 56.400 -0.099 0.000 0.894 33 E CB 0.016 29.679 29.700 -0.062 0.000 1.008 33 E HN 0.788 nan 8.360 nan 0.000 0.420 34 G N 0.942 109.722 108.800 -0.034 0.000 2.698 34 G HA2 -0.242 3.719 3.960 0.000 0.000 0.225 34 G HA3 -0.242 3.719 3.960 0.000 0.000 0.225 34 G C -0.973 173.953 174.900 0.045 0.000 1.345 34 G CA -0.694 44.410 45.100 0.008 0.000 0.871 34 G HN 0.448 nan 8.290 nan 0.000 0.540 35 L N -0.031 121.239 121.223 0.078 0.000 2.462 35 L HA 0.750 5.090 4.340 0.000 0.000 0.272 35 L C -0.076 176.921 176.870 0.211 0.000 1.166 35 L CA 0.262 55.169 54.840 0.113 0.000 0.880 35 L CB 0.146 42.261 42.059 0.093 0.000 1.142 35 L HN 0.807 nan 8.230 nan 0.000 0.473 36 F N 3.766 123.692 119.950 -0.039 0.000 2.685 36 F HA 0.453 4.980 4.527 0.000 0.000 0.315 36 F C -0.804 174.978 175.800 -0.030 0.000 1.126 36 F CA -1.036 56.922 58.000 -0.070 0.000 0.950 36 F CB 1.236 40.162 39.000 -0.124 0.000 1.360 36 F HN 0.283 nan 8.300 nan 0.000 0.469 37 L N 2.863 123.725 121.223 -0.603 0.000 2.499 37 L HA 0.028 4.369 4.340 0.000 0.000 0.273 37 L C 0.485 177.283 176.870 -0.119 0.000 1.195 37 L CA 0.366 54.988 54.840 -0.364 0.000 0.882 37 L CB 1.010 42.760 42.059 -0.515 0.000 1.133 37 L HN 0.740 nan 8.230 nan 0.000 0.483 38 Q N 1.586 121.362 119.800 -0.041 0.000 2.159 38 Q HA 0.057 4.397 4.340 0.000 0.000 0.194 38 Q C -0.516 175.483 176.000 -0.001 0.000 0.968 38 Q CA 1.075 56.878 55.803 0.000 0.000 0.837 38 Q CB 0.399 29.122 28.738 -0.025 0.000 0.920 38 Q HN 0.880 nan 8.270 nan 0.000 0.485 39 D N -2.970 117.410 120.400 -0.033 0.000 2.825 39 D HA 0.201 4.841 4.640 0.000 0.000 0.327 39 D C -0.931 175.319 176.300 -0.082 0.000 1.277 39 D CA -0.695 53.265 54.000 -0.068 0.000 0.950 39 D CB -0.043 40.699 40.800 -0.096 0.000 1.438 39 D HN 0.050 nan 8.370 nan 0.000 0.526 40 N N -0.857 117.710 118.700 -0.222 0.000 2.727 40 N HA -0.174 4.566 4.740 0.000 0.000 0.249 40 N C -0.689 174.862 175.510 0.069 0.000 1.048 40 N CA 0.505 53.490 53.050 -0.109 0.000 0.714 40 N CB -1.182 37.346 38.487 0.068 0.000 0.959 40 N HN 0.438 nan 8.380 nan 0.000 0.544 41 I N 0.908 121.525 120.570 0.078 0.000 2.352 41 I HA 0.225 4.396 4.170 0.000 0.000 0.290 41 I C 0.507 176.808 176.117 0.307 0.000 1.036 41 I CA -0.407 60.992 61.300 0.164 0.000 1.336 41 I CB 1.329 39.416 38.000 0.145 0.000 1.407 41 I HN -0.229 nan 8.210 nan 0.000 0.497 42 V N 5.586 125.591 119.914 0.152 0.000 2.638 42 V HA 0.795 4.915 4.120 0.000 0.000 0.306 42 V C -0.043 176.017 176.094 -0.056 0.000 1.052 42 V CA -0.612 61.713 62.300 0.043 0.000 0.885 42 V CB 1.630 33.421 31.823 -0.053 0.000 0.999 42 V HN 0.820 nan 8.190 nan 0.000 0.424 43 A N 3.193 125.954 122.820 -0.098 0.000 2.355 43 A HA 0.948 5.268 4.320 0.000 0.000 0.324 43 A C -0.832 176.658 177.584 -0.156 0.000 1.117 43 A CA -0.615 51.323 52.037 -0.165 0.000 0.785 43 A CB 1.822 20.703 19.000 -0.198 0.000 1.254 43 A HN 0.811 nan 8.150 nan 0.000 0.453 44 E N 0.759 120.835 120.200 -0.206 0.000 2.255 44 E HA 0.601 4.952 4.350 0.000 0.000 0.256 44 E C -1.872 174.623 176.600 -0.175 0.000 0.887 44 E CA -0.122 56.196 56.400 -0.137 0.000 0.782 44 E CB 0.617 30.231 29.700 -0.143 0.000 1.214 44 E HN 0.407 nan 8.360 nan 0.000 0.417 45 F N 1.741 121.642 119.950 -0.082 0.000 2.425 45 F HA 0.635 5.163 4.527 0.000 0.000 0.331 45 F C 0.343 176.122 175.800 -0.035 0.000 1.085 45 F CA -0.250 57.723 58.000 -0.044 0.000 1.028 45 F CB 1.952 40.955 39.000 0.004 0.000 1.177 45 F HN 0.272 nan 8.300 nan 0.000 0.487 46 S N 0.998 116.787 115.700 0.148 0.000 2.588 46 S HA 0.701 5.171 4.470 0.000 0.000 0.275 46 S C -1.538 173.123 174.600 0.102 0.000 1.130 46 S CA -0.840 57.415 58.200 0.092 0.000 0.855 46 S CB 2.238 65.465 63.200 0.044 0.000 1.116 46 S HN 0.504 nan 8.310 nan 0.000 0.472 47 V N 2.554 122.514 119.914 0.077 0.000 2.623 47 V HA 0.576 4.696 4.120 0.000 0.000 0.304 47 V C -1.376 174.750 176.094 0.053 0.000 1.054 47 V CA -0.784 61.565 62.300 0.081 0.000 0.882 47 V CB 1.601 33.468 31.823 0.073 0.000 1.002 47 V HN 1.052 nan 8.190 nan 0.000 0.424 48 D N 3.514 123.948 120.400 0.057 0.000 2.447 48 D HA 0.175 4.816 4.640 0.000 0.000 0.265 48 D C 0.854 177.130 176.300 -0.040 0.000 1.250 48 D CA -0.030 53.975 54.000 0.008 0.000 1.046 48 D CB 0.737 41.545 40.800 0.014 0.000 1.095 48 D HN 0.562 nan 8.370 nan 0.000 0.555 49 E N -1.027 119.137 120.200 -0.059 0.000 2.118 49 E HA -0.208 4.142 4.350 0.000 0.000 0.195 49 E C 1.405 177.943 176.600 -0.104 0.000 0.992 49 E CA 1.111 57.472 56.400 -0.065 0.000 0.804 49 E CB -0.163 29.508 29.700 -0.048 0.000 0.741 49 E HN 0.545 nan 8.360 nan 0.000 0.458 50 N N -1.553 117.019 118.700 -0.213 0.000 2.461 50 N HA -0.041 4.699 4.740 0.000 0.000 0.188 50 N C 0.539 175.890 175.510 -0.264 0.000 1.134 50 N CA 0.428 53.290 53.050 -0.314 0.000 0.878 50 N CB 0.309 38.379 38.487 -0.695 0.000 0.972 50 N HN 0.244 nan 8.380 nan 0.000 0.456 51 G N 0.453 109.180 108.800 -0.121 0.000 2.157 51 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 51 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 51 G C -0.702 174.371 174.900 0.288 0.000 0.982 51 G CA -0.235 44.907 45.100 0.071 0.000 0.650 51 G HN 0.445 nan 8.290 nan 0.000 0.527 52 H N 0.058 119.192 119.070 0.107 0.000 2.723 52 H HA 0.529 5.085 4.556 0.000 0.000 0.294 52 H C 0.736 176.137 175.328 0.120 0.000 1.079 52 H CA -0.360 55.767 56.048 0.132 0.000 1.411 52 H CB 0.750 30.584 29.762 0.121 0.000 1.439 52 H HN 0.462 nan 8.280 nan 0.000 0.474 53 M N 3.110 122.862 119.600 0.254 0.000 2.216 53 M HA 0.346 4.826 4.480 0.000 0.000 0.356 53 M C -0.401 176.041 176.300 0.237 0.000 1.205 53 M CA -0.113 55.264 55.300 0.128 0.000 1.122 53 M CB 0.394 32.924 32.600 -0.117 0.000 1.571 53 M HN 0.728 nan 8.290 nan 0.000 0.464 54 S N 3.229 119.048 115.700 0.198 0.000 2.685 54 S HA 1.024 5.494 4.470 0.000 0.000 0.282 54 S C -1.232 173.412 174.600 0.073 0.000 1.159 54 S CA -0.654 57.693 58.200 0.245 0.000 0.833 54 S CB 1.854 65.132 63.200 0.131 0.000 1.151 54 S HN 1.063 nan 8.310 nan 0.000 0.485 55 A N 0.477 123.269 122.820 -0.046 0.000 2.601 55 A HA 0.887 5.207 4.320 0.000 0.000 0.291 55 A C -0.591 176.802 177.584 -0.318 0.000 1.075 55 A CA -0.354 51.478 52.037 -0.341 0.000 0.671 55 A CB 1.064 19.546 19.000 -0.865 0.000 1.277 55 A HN 1.832 nan 8.150 nan 0.000 0.417 56 T N -1.260 113.096 114.554 -0.330 0.000 2.876 56 T HA 0.884 5.234 4.350 0.000 0.000 0.289 56 T C -0.371 174.167 174.700 -0.270 0.000 1.014 56 T CA -0.008 61.930 62.100 -0.270 0.000 0.986 56 T CB 1.676 70.431 68.868 -0.189 0.000 1.021 56 T HN 2.227 nan 8.240 nan 0.000 0.458 57 A N 2.133 124.812 122.820 -0.235 0.000 2.435 57 A HA 0.837 5.157 4.320 0.000 0.000 0.304 57 A C -0.641 176.860 177.584 -0.138 0.000 1.064 57 A CA -1.042 50.879 52.037 -0.194 0.000 0.727 57 A CB 1.774 20.647 19.000 -0.212 0.000 1.284 57 A HN 1.025 nan 8.150 nan 0.000 0.415 58 K N 0.998 121.344 120.400 -0.090 0.000 2.324 58 K HA 0.716 5.036 4.320 0.000 0.000 0.253 58 K C -0.282 176.310 176.600 -0.013 0.000 0.932 58 K CA -0.057 56.204 56.287 -0.043 0.000 0.799 58 K CB 1.996 34.485 32.500 -0.019 0.000 1.154 58 K HN 1.458 nan 8.250 nan 0.000 0.425 59 G N 2.234 111.036 108.800 0.003 0.000 2.411 59 G HA2 0.182 4.142 3.960 0.000 0.000 0.295 59 G HA3 0.182 4.142 3.960 0.000 0.000 0.295 59 G C -1.941 172.982 174.900 0.037 0.000 1.542 59 G CA -1.026 44.084 45.100 0.016 0.000 0.814 59 G HN 0.608 nan 8.290 nan 0.000 0.557 60 R N 0.068 120.593 120.500 0.040 0.000 2.340 60 R HA 0.630 4.971 4.340 0.000 0.000 0.300 60 R C -0.499 175.799 176.300 -0.003 0.000 1.069 60 R CA -0.307 55.815 56.100 0.035 0.000 0.984 60 R CB 0.938 31.205 30.300 -0.055 0.000 1.003 60 R HN 0.442 nan 8.270 nan 0.000 0.459 61 V N 3.865 123.799 119.914 0.033 0.000 2.735 61 V HA 0.512 4.633 4.120 0.000 0.000 0.310 61 V C -0.157 175.969 176.094 0.054 0.000 1.061 61 V CA -1.139 61.181 62.300 0.034 0.000 0.913 61 V CB 1.770 33.630 31.823 0.063 0.000 1.005 61 V HN 0.702 nan 8.190 nan 0.000 0.428 62 R N 3.176 123.699 120.500 0.039 0.000 2.215 62 R HA 0.445 4.786 4.340 0.000 0.000 0.336 62 R C -0.708 175.630 176.300 0.064 0.000 0.996 62 R CA -0.648 55.480 56.100 0.047 0.000 0.847 62 R CB 1.284 31.594 30.300 0.016 0.000 1.127 62 R HN 0.604 nan 8.270 nan 0.000 0.465 63 L N 3.956 125.236 121.223 0.094 0.000 2.473 63 L HA -0.058 4.282 4.340 0.000 0.000 0.268 63 L C 1.907 178.770 176.870 -0.012 0.000 1.215 63 L CA 0.325 55.193 54.840 0.047 0.000 0.823 63 L CB 0.601 42.677 42.059 0.029 0.000 1.099 63 L HN 0.563 nan 8.230 nan 0.000 0.483 64 L N 3.352 124.548 121.223 -0.045 0.000 2.187 64 L HA -0.202 4.138 4.340 0.000 0.000 0.213 64 L C 1.725 178.533 176.870 -0.104 0.000 1.100 64 L CA 1.591 56.395 54.840 -0.060 0.000 0.765 64 L CB -0.569 41.454 42.059 -0.061 0.000 0.904 64 L HN 0.844 nan 8.230 nan 0.000 0.437 65 N N -0.642 117.943 118.700 -0.192 0.000 2.370 65 N HA -0.149 4.591 4.740 0.000 0.000 0.198 65 N C 0.573 175.980 175.510 -0.172 0.000 1.156 65 N CA 0.546 53.420 53.050 -0.292 0.000 0.839 65 N CB -0.638 37.465 38.487 -0.641 0.000 0.989 65 N HN 0.259 nan 8.380 nan 0.000 0.468 66 N N -1.226 117.449 118.700 -0.042 0.000 2.828 66 N HA -0.166 4.574 4.740 0.000 0.000 0.248 66 N C -1.430 174.212 175.510 0.221 0.000 1.044 66 N CA 0.573 53.664 53.050 0.067 0.000 0.851 66 N CB -1.667 36.854 38.487 0.055 0.000 1.136 66 N HN 0.525 nan 8.380 nan 0.000 0.572 67 W N 0.585 121.877 121.300 -0.014 0.000 2.238 67 W HA 0.209 4.869 4.660 0.000 0.000 0.321 67 W C 0.294 176.822 176.519 0.016 0.000 1.293 67 W CA -0.830 56.513 57.345 -0.004 0.000 1.204 67 W CB 0.527 29.968 29.460 -0.030 0.000 1.167 67 W HN -0.001 nan 8.180 nan 0.000 0.553 68 D N 2.455 123.001 120.400 0.242 0.000 2.232 68 D HA 0.320 4.960 4.640 0.000 0.000 0.242 68 D C -0.493 175.946 176.300 0.231 0.000 1.093 68 D CA -0.028 54.066 54.000 0.156 0.000 0.845 68 D CB 1.661 42.486 40.800 0.042 0.000 1.124 68 D HN 0.130 nan 8.370 nan 0.000 0.467 69 V N -0.443 119.611 119.914 0.234 0.000 2.962 69 V HA 0.564 4.684 4.120 0.000 0.000 0.313 69 V C -0.429 175.817 176.094 0.253 0.000 1.099 69 V CA -0.915 61.542 62.300 0.263 0.000 0.971 69 V CB 1.803 33.814 31.823 0.313 0.000 1.028 69 V HN 0.530 nan 8.190 nan 0.000 0.430 70 c N 3.799 122.533 118.600 0.224 0.000 2.239 70 c HA 0.833 5.403 4.570 0.000 0.000 0.325 70 c C 0.919 175.073 174.090 0.106 0.000 1.231 70 c CA 0.082 56.512 56.329 0.169 0.000 1.652 70 c CB -0.317 42.268 42.510 0.125 0.000 2.284 70 c HN 1.220 nan 8.230 nan 0.000 0.499 71 A N 3.936 126.796 122.820 0.067 0.000 2.309 71 A HA 0.531 4.851 4.320 0.000 0.000 0.298 71 A C -0.257 177.308 177.584 -0.031 0.000 1.165 71 A CA -0.172 51.872 52.037 0.012 0.000 0.821 71 A CB 0.330 19.326 19.000 -0.006 0.000 1.102 71 A HN 0.824 nan 8.150 nan 0.000 0.500 72 D N 3.350 123.715 120.400 -0.058 0.000 2.441 72 D HA 0.385 5.025 4.640 0.000 0.000 0.231 72 D C -0.462 175.766 176.300 -0.119 0.000 1.073 72 D CA -0.008 53.946 54.000 -0.078 0.000 0.850 72 D CB 1.171 41.934 40.800 -0.061 0.000 1.062 72 D HN 0.320 nan 8.370 nan 0.000 0.524 73 M N 1.431 120.937 119.600 -0.156 0.000 2.537 73 M HA 0.466 4.946 4.480 0.000 0.000 0.324 73 M C -0.184 175.923 176.300 -0.323 0.000 1.187 73 M CA -1.141 54.027 55.300 -0.219 0.000 0.993 73 M CB 1.983 34.459 32.600 -0.205 0.000 1.666 73 M HN -0.062 nan 8.290 nan 0.000 0.461 74 V N 0.681 120.279 119.914 -0.527 0.000 2.656 74 V HA 0.931 5.051 4.120 0.000 0.000 0.307 74 V C 0.129 175.702 176.094 -0.868 0.000 1.051 74 V CA -0.751 61.115 62.300 -0.723 0.000 0.893 74 V CB 2.055 33.266 31.823 -1.020 0.000 0.999 74 V HN 0.999 nan 8.190 nan 0.000 0.426 75 G N 1.454 109.889 108.800 -0.608 0.000 2.662 75 G HA2 0.694 4.655 3.960 0.000 0.000 0.302 75 G HA3 0.694 4.655 3.960 0.000 0.000 0.302 75 G C -0.640 174.042 174.900 -0.363 0.000 1.389 75 G CA -0.427 44.355 45.100 -0.529 0.000 0.998 75 G HN 0.791 nan 8.290 nan 0.000 0.502 76 T N -0.937 113.452 114.554 -0.274 0.000 2.807 76 T HA 0.731 5.082 4.350 0.000 0.000 0.279 76 T C -0.985 173.651 174.700 -0.108 0.000 0.993 76 T CA -0.703 61.393 62.100 -0.006 0.000 0.970 76 T CB 1.267 70.241 68.868 0.176 0.000 0.950 76 T HN 0.203 nan 8.240 nan 0.000 0.441 77 F N 1.097 121.071 119.950 0.040 0.000 2.458 77 F HA 0.568 5.095 4.527 0.000 0.000 0.336 77 F C 0.848 176.754 175.800 0.177 0.000 1.114 77 F CA -0.843 57.210 58.000 0.088 0.000 0.987 77 F CB 2.118 41.054 39.000 -0.107 0.000 1.130 77 F HN 0.530 nan 8.300 nan 0.000 0.458 78 T N 2.295 117.099 114.554 0.417 0.000 2.794 78 T HA 0.310 4.660 4.350 0.000 0.000 0.280 78 T C -0.687 174.273 174.700 0.433 0.000 0.987 78 T CA -0.681 61.608 62.100 0.315 0.000 0.993 78 T CB 0.816 69.801 68.868 0.196 0.000 0.939 78 T HN 0.413 nan 8.240 nan 0.000 0.449 79 D N 1.892 122.493 120.400 0.335 0.000 2.344 79 D HA 0.478 5.118 4.640 0.000 0.000 0.244 79 D C 0.796 177.121 176.300 0.042 0.000 1.134 79 D CA 0.026 54.135 54.000 0.182 0.000 0.930 79 D CB 0.850 41.760 40.800 0.183 0.000 1.175 79 D HN 0.586 nan 8.370 nan 0.000 0.437 80 T N -2.371 112.123 114.554 -0.099 0.000 2.773 80 T HA 0.358 4.708 4.350 0.000 0.000 0.278 80 T C 0.654 175.299 174.700 -0.092 0.000 1.011 80 T CA -0.731 61.327 62.100 -0.069 0.000 1.014 80 T CB 0.937 69.758 68.868 -0.078 0.000 1.293 80 T HN 0.191 nan 8.240 nan 0.000 0.554 81 E N 0.393 120.549 120.200 -0.073 0.000 2.409 81 E HA 0.017 4.367 4.350 0.000 0.000 0.198 81 E C 0.098 176.633 176.600 -0.108 0.000 1.024 81 E CA 0.651 57.010 56.400 -0.069 0.000 0.861 81 E CB 0.110 29.783 29.700 -0.045 0.000 0.788 81 E HN 0.515 nan 8.360 nan 0.000 0.521 82 D N -0.156 120.140 120.400 -0.174 0.000 2.414 82 D HA 0.059 4.699 4.640 0.000 0.000 0.232 82 D C -1.838 174.298 176.300 -0.272 0.000 1.070 82 D CA -2.386 51.484 54.000 -0.217 0.000 0.839 82 D CB 1.372 41.988 40.800 -0.307 0.000 1.079 82 D HN -0.150 nan 8.370 nan 0.000 0.521 83 P HA -0.101 nan 4.420 nan 0.000 0.224 83 P C 0.678 177.842 177.300 -0.228 0.000 1.142 83 P CA 0.575 63.585 63.100 -0.150 0.000 0.778 83 P CB 0.293 32.009 31.700 0.027 0.000 0.764 84 A N -1.006 121.626 122.820 -0.314 0.000 2.348 84 A HA 0.146 4.466 4.320 0.000 0.000 0.224 84 A C 0.787 178.080 177.584 -0.485 0.000 1.227 84 A CA 0.074 51.870 52.037 -0.401 0.000 0.885 84 A CB -0.131 18.691 19.000 -0.297 0.000 0.933 84 A HN 0.143 nan 8.150 nan 0.000 0.506 85 K N -0.181 119.847 120.400 -0.620 0.000 2.323 85 K HA 0.644 4.964 4.320 0.000 0.000 0.259 85 K C -1.622 174.743 176.600 -0.391 0.000 0.947 85 K CA -0.236 55.779 56.287 -0.453 0.000 0.819 85 K CB 1.541 33.616 32.500 -0.708 0.000 1.109 85 K HN 0.186 nan 8.250 nan 0.000 0.429 86 F N 0.937 121.074 119.950 0.312 0.000 2.598 86 F HA 0.440 4.967 4.527 0.000 0.000 0.327 86 F C -0.023 176.009 175.800 0.387 0.000 1.057 86 F CA -1.157 57.054 58.000 0.352 0.000 0.957 86 F CB 1.496 40.797 39.000 0.501 0.000 1.278 86 F HN 0.083 nan 8.300 nan 0.000 0.484 87 K N 2.070 122.769 120.400 0.498 0.000 2.293 87 K HA 0.447 4.767 4.320 0.000 0.000 0.267 87 K C -0.907 175.847 176.600 0.256 0.000 1.010 87 K CA -0.263 56.220 56.287 0.326 0.000 0.875 87 K CB 1.290 33.926 32.500 0.225 0.000 1.106 87 K HN 0.601 nan 8.250 nan 0.000 0.450 88 M N 3.099 122.790 119.600 0.152 0.000 2.125 88 M HA 0.331 4.812 4.480 0.000 0.000 0.321 88 M C -1.004 175.310 176.300 0.024 0.000 0.983 88 M CA -0.586 54.627 55.300 -0.144 0.000 0.934 88 M CB 0.813 33.154 32.600 -0.433 0.000 1.542 88 M HN 0.345 nan 8.290 nan 0.000 0.424 89 K N 5.145 125.548 120.400 0.004 0.000 2.201 89 K HA 0.410 4.730 4.320 0.000 0.000 0.278 89 K C -1.858 174.831 176.600 0.149 0.000 1.027 89 K CA -0.368 55.981 56.287 0.104 0.000 0.909 89 K CB 0.877 33.477 32.500 0.167 0.000 1.062 89 K HN 0.681 nan 8.250 nan 0.000 0.465 90 Y N 1.432 121.787 120.300 0.092 0.000 2.581 90 Y HA 0.744 5.294 4.550 0.000 0.000 0.345 90 Y C -1.333 174.673 175.900 0.177 0.000 1.036 90 Y CA -1.298 56.758 58.100 -0.073 0.000 1.042 90 Y CB 0.869 39.221 38.460 -0.179 0.000 1.289 90 Y HN 0.701 nan 8.280 nan 0.000 0.471 91 W N 0.625 121.970 121.300 0.075 0.000 2.959 91 W HA 0.891 5.551 4.660 0.000 0.000 0.358 91 W C -1.232 175.302 176.519 0.024 0.000 1.228 91 W CA -1.718 55.624 57.345 -0.004 0.000 1.183 91 W CB 1.028 30.444 29.460 -0.073 0.000 1.467 91 W HN 0.867 nan 8.180 nan 0.000 0.578 92 G N 0.078 108.974 108.800 0.161 0.000 2.489 92 G HA2 0.473 4.433 3.960 0.000 0.000 0.327 92 G HA3 0.473 4.433 3.960 0.000 0.000 0.327 92 G C 0.361 175.298 174.900 0.062 0.000 1.189 92 G CA -0.431 44.667 45.100 -0.002 0.000 0.962 92 G HN 1.385 nan 8.290 nan 0.000 0.486 93 V N -1.523 118.376 119.914 -0.025 0.000 2.407 93 V HA 0.240 4.361 4.120 0.000 0.000 0.248 93 V C 1.473 177.537 176.094 -0.050 0.000 1.055 93 V CA 1.591 63.893 62.300 0.004 0.000 1.049 93 V CB -1.094 30.718 31.823 -0.018 0.000 0.662 93 V HN 0.962 nan 8.190 nan 0.000 0.455 94 A N 1.118 123.824 122.820 -0.189 0.000 2.331 94 A HA 0.559 4.879 4.320 0.000 0.000 0.283 94 A C 1.557 178.917 177.584 -0.372 0.000 1.142 94 A CA 0.344 52.159 52.037 -0.369 0.000 0.812 94 A CB 0.855 19.343 19.000 -0.854 0.000 1.074 94 A HN 0.854 nan 8.150 nan 0.000 0.497 95 S N 1.747 117.332 115.700 -0.191 0.000 2.442 95 S HA -0.178 4.292 4.470 0.000 0.000 0.236 95 S C 1.157 175.739 174.600 -0.030 0.000 1.007 95 S CA 1.682 59.845 58.200 -0.062 0.000 0.965 95 S CB -0.779 62.438 63.200 0.028 0.000 0.773 95 S HN 1.096 nan 8.310 nan 0.000 0.504 96 F N 0.858 120.852 119.950 0.073 0.000 2.811 96 F HA 0.516 5.043 4.527 0.001 0.000 0.301 96 F C 0.415 176.261 175.800 0.077 0.000 1.151 96 F CA -1.040 57.001 58.000 0.069 0.000 1.412 96 F CB -0.646 38.399 39.000 0.074 0.000 1.113 96 F HN 0.031 nan 8.300 nan 0.000 0.579 97 L N 1.471 122.567 121.223 -0.212 0.000 2.418 97 L HA 0.198 4.538 4.340 0.000 0.000 0.265 97 L C 0.707 177.618 176.870 0.069 0.000 1.143 97 L CA -0.588 54.225 54.840 -0.045 0.000 0.809 97 L CB 0.666 42.647 42.059 -0.130 0.000 1.124 97 L HN 0.183 nan 8.230 nan 0.000 0.456 98 Q N 2.219 122.097 119.800 0.130 0.000 2.315 98 Q HA 0.081 4.421 4.340 0.000 0.000 0.289 98 Q C -1.125 174.994 176.000 0.198 0.000 1.044 98 Q CA 0.430 56.338 55.803 0.175 0.000 0.920 98 Q CB 0.639 29.515 28.738 0.230 0.000 1.214 98 Q HN 0.445 nan 8.270 nan 0.000 0.392 99 K N 1.757 122.184 120.400 0.045 0.000 2.259 99 K HA 0.842 5.162 4.320 0.000 0.000 0.249 99 K C -0.535 175.779 176.600 -0.476 0.000 0.942 99 K CA -0.539 55.634 56.287 -0.190 0.000 0.816 99 K CB 2.170 34.623 32.500 -0.077 0.000 1.155 99 K HN 0.796 nan 8.250 nan 0.000 0.428 100 G N 0.861 108.989 108.800 -1.120 0.000 2.489 100 G HA2 0.298 4.258 3.960 0.000 0.000 0.305 100 G HA3 0.298 4.258 3.960 0.000 0.000 0.305 100 G C -1.814 172.770 174.900 -0.527 0.000 1.311 100 G CA -0.764 43.935 45.100 -0.668 0.000 0.813 100 G HN 0.517 nan 8.290 nan 0.000 0.480 101 N N 0.117 118.790 118.700 -0.044 0.000 2.454 101 N HA 0.548 5.288 4.740 0.000 0.000 0.291 101 N C -2.072 173.574 175.510 0.226 0.000 1.079 101 N CA -0.529 52.581 53.050 0.101 0.000 0.893 101 N CB 2.234 40.753 38.487 0.053 0.000 1.512 101 N HN 0.348 nan 8.380 nan 0.000 0.497 102 D N 0.613 121.193 120.400 0.300 0.000 2.732 102 D HA 0.264 4.904 4.640 0.000 0.000 0.229 102 D C -0.940 175.489 176.300 0.215 0.000 1.152 102 D CA -0.402 53.754 54.000 0.259 0.000 0.854 102 D CB 1.570 42.591 40.800 0.369 0.000 1.590 102 D HN 0.329 nan 8.370 nan 0.000 0.468 103 D N 0.106 120.576 120.400 0.116 0.000 2.368 103 D HA 0.152 4.792 4.640 0.000 0.000 0.240 103 D C -0.274 176.156 176.300 0.216 0.000 1.169 103 D CA 0.502 54.606 54.000 0.174 0.000 0.906 103 D CB 0.495 41.269 40.800 -0.042 0.000 1.187 103 D HN 0.327 nan 8.370 nan 0.000 0.435 104 H N 0.355 119.651 119.070 0.377 0.000 3.172 104 H HA 0.276 4.832 4.556 0.000 0.000 0.322 104 H C -1.417 174.304 175.328 0.655 0.000 1.003 104 H CA -0.742 55.576 56.048 0.451 0.000 1.466 104 H CB 0.341 30.485 29.762 0.635 0.000 1.673 104 H HN 0.182 nan 8.280 nan 0.000 0.512 105 W N 5.855 127.181 121.300 0.044 0.000 2.573 105 W HA 0.376 5.037 4.660 0.001 0.000 0.326 105 W C -0.743 175.726 176.519 -0.084 0.000 1.049 105 W CA -1.170 56.203 57.345 0.047 0.000 1.220 105 W CB 1.023 30.545 29.460 0.104 0.000 1.373 105 W HN 0.437 nan 8.180 nan 0.000 0.507 106 I N 5.854 126.400 120.570 -0.041 0.000 2.301 106 I HA 0.004 4.174 4.170 0.000 0.000 0.292 106 I C 1.028 177.060 176.117 -0.142 0.000 1.046 106 I CA -0.515 60.624 61.300 -0.268 0.000 1.282 106 I CB 0.784 38.270 38.000 -0.857 0.000 1.409 106 I HN 0.318 nan 8.210 nan 0.000 0.484 107 I N 3.772 124.325 120.570 -0.027 0.000 2.233 107 I HA -0.051 4.119 4.170 0.000 0.000 0.243 107 I C 0.837 176.933 176.117 -0.034 0.000 1.093 107 I CA 1.379 62.674 61.300 -0.009 0.000 1.380 107 I CB -0.596 37.406 38.000 0.004 0.000 1.067 107 I HN 0.565 nan 8.210 nan 0.000 0.413 108 D N -1.605 118.775 120.400 -0.034 0.000 2.694 108 D HA 0.421 5.062 4.640 0.000 0.000 0.260 108 D C -1.023 175.165 176.300 -0.187 0.000 1.250 108 D CA -0.174 53.812 54.000 -0.024 0.000 0.763 108 D CB 1.871 42.752 40.800 0.135 0.000 1.311 108 D HN -0.021 nan 8.370 nan 0.000 0.420 109 T N 0.009 114.312 114.554 -0.419 0.000 2.927 109 T HA 0.338 4.688 4.350 0.000 0.000 0.350 109 T C -1.454 172.775 174.700 -0.785 0.000 1.746 109 T CA -0.293 61.256 62.100 -0.918 0.000 1.081 109 T CB 0.853 69.384 68.868 -0.561 0.000 1.551 109 T HN 0.406 nan 8.240 nan 0.000 0.489 110 D N 1.578 121.517 120.400 -0.768 0.000 2.431 110 D HA 0.139 4.779 4.640 0.000 0.000 0.213 110 D C 0.850 177.196 176.300 0.077 0.000 1.130 110 D CA -0.033 53.851 54.000 -0.192 0.000 0.834 110 D CB -0.364 40.481 40.800 0.075 0.000 0.985 110 D HN 0.720 nan 8.370 nan 0.000 0.504 111 Y N 0.555 120.936 120.300 0.134 0.000 3.681 111 Y HA -0.348 4.202 4.550 0.001 0.000 0.406 111 Y C 1.314 177.316 175.900 0.171 0.000 1.163 111 Y CA 1.842 60.113 58.100 0.285 0.000 2.338 111 Y CB -1.546 37.003 38.460 0.148 0.000 0.885 111 Y HN 0.245 nan 8.280 nan 0.000 0.491 112 E N -1.329 119.023 120.200 0.253 0.000 2.473 112 E HA 0.169 4.519 4.350 0.000 0.000 0.204 112 E C 1.235 177.918 176.600 0.139 0.000 0.994 112 E CA 1.000 57.469 56.400 0.115 0.000 0.945 112 E CB 0.428 30.195 29.700 0.112 0.000 0.990 112 E HN 0.564 nan 8.360 nan 0.000 0.493 113 T N -0.119 114.606 114.554 0.285 0.000 3.177 113 T HA 0.167 4.518 4.350 0.000 0.000 0.262 113 T C -0.195 174.943 174.700 0.731 0.000 0.959 113 T CA 0.001 62.359 62.100 0.431 0.000 0.996 113 T CB 0.350 69.491 68.868 0.456 0.000 1.185 113 T HN 0.188 nan 8.240 nan 0.000 0.486 114 F N 0.594 120.853 119.950 0.515 0.000 2.685 114 F HA 0.898 5.425 4.527 0.001 0.000 0.315 114 F C -1.747 174.196 175.800 0.238 0.000 1.126 114 F CA -1.975 56.324 58.000 0.498 0.000 0.950 114 F CB 1.057 40.041 39.000 -0.026 0.000 1.360 114 F HN 0.102 nan 8.300 nan 0.000 0.469 115 A N 1.076 123.956 122.820 0.099 0.000 2.574 115 A HA 0.755 5.075 4.320 0.000 0.000 0.297 115 A C -2.238 175.473 177.584 0.211 0.000 1.062 115 A CA -0.793 51.140 52.037 -0.173 0.000 0.686 115 A CB 1.733 20.412 19.000 -0.535 0.000 1.285 115 A HN 1.094 nan 8.150 nan 0.000 0.403 116 V N 2.929 122.936 119.914 0.156 0.000 2.443 116 V HA 0.525 4.645 4.120 0.000 0.000 0.293 116 V C -0.272 175.897 176.094 0.125 0.000 1.021 116 V CA -0.513 61.881 62.300 0.158 0.000 0.848 116 V CB 1.391 33.291 31.823 0.127 0.000 0.998 116 V HN 0.921 nan 8.190 nan 0.000 0.424 117 Q N 3.868 123.780 119.800 0.187 0.000 2.301 117 Q HA 0.577 4.917 4.340 0.000 0.000 0.267 117 Q C -2.169 173.939 176.000 0.179 0.000 1.035 117 Q CA -0.603 55.299 55.803 0.165 0.000 0.856 117 Q CB 2.851 31.774 28.738 0.308 0.000 1.337 117 Q HN 0.724 nan 8.270 nan 0.000 0.450 118 Y N -0.089 120.149 120.300 -0.103 0.000 2.558 118 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 118 Y C -1.763 173.884 175.900 -0.422 0.000 1.125 118 Y CA -0.358 57.611 58.100 -0.218 0.000 1.039 118 Y CB 1.962 40.351 38.460 -0.119 0.000 1.331 118 Y HN 0.600 nan 8.280 nan 0.000 0.456 119 S N 3.250 118.085 115.700 -1.442 0.000 2.566 119 S HA 0.421 4.891 4.470 0.000 0.000 0.273 119 S C -1.784 172.031 174.600 -1.308 0.000 1.157 119 S CA -0.690 56.767 58.200 -1.238 0.000 0.938 119 S CB 1.208 63.739 63.200 -1.115 0.000 1.087 119 S HN 0.842 nan 8.310 nan 0.000 0.474 120 c N 4.318 122.380 118.600 -0.896 0.000 2.281 120 c HA 0.486 5.056 4.570 0.000 0.000 0.323 120 c C 1.400 175.301 174.090 -0.316 0.000 1.270 120 c CA -0.538 55.472 56.329 -0.531 0.000 1.559 120 c CB -0.389 41.950 42.510 -0.285 0.000 2.239 120 c HN 1.020 nan 8.230 nan 0.000 0.488 121 R N 2.720 123.092 120.500 -0.212 0.000 2.280 121 R HA 0.218 4.558 4.340 0.000 0.000 0.195 121 R C -0.566 175.702 176.300 -0.054 0.000 0.935 121 R CA 0.197 56.246 56.100 -0.084 0.000 1.033 121 R CB 0.183 30.478 30.300 -0.008 0.000 0.964 121 R HN 0.591 nan 8.270 nan 0.000 0.489 122 L N 0.757 121.939 121.223 -0.069 0.000 2.588 122 L HA 0.320 4.661 4.340 0.000 0.000 0.263 122 L C -1.773 175.071 176.870 -0.043 0.000 0.935 122 L CA -0.684 54.131 54.840 -0.041 0.000 0.891 122 L CB 1.727 43.767 42.059 -0.031 0.000 1.318 122 L HN -0.246 nan 8.230 nan 0.000 0.409 123 L N 4.457 125.661 121.223 -0.031 0.000 2.334 123 L HA 0.524 4.864 4.340 0.000 0.000 0.277 123 L C 0.425 177.282 176.870 -0.021 0.000 1.075 123 L CA 0.055 54.878 54.840 -0.028 0.000 0.804 123 L CB 1.024 43.070 42.059 -0.021 0.000 1.174 123 L HN 0.666 nan 8.230 nan 0.000 0.438 124 N N 1.825 120.512 118.700 -0.021 0.000 2.381 124 N HA 0.114 4.854 4.740 0.000 0.000 0.254 124 N C 0.947 176.446 175.510 -0.017 0.000 1.264 124 N CA -0.585 52.454 53.050 -0.018 0.000 0.942 124 N CB 0.795 39.272 38.487 -0.016 0.000 1.190 124 N HN 0.373 nan 8.380 nan 0.000 0.495 125 L N 0.874 122.089 121.223 -0.014 0.000 2.201 125 L HA -0.144 4.196 4.340 0.000 0.000 0.212 125 L C 1.506 178.366 176.870 -0.015 0.000 1.105 125 L CA 1.566 56.398 54.840 -0.013 0.000 0.775 125 L CB -1.372 40.681 42.059 -0.010 0.000 0.913 125 L HN 0.627 nan 8.230 nan 0.000 0.440 126 D N -1.321 119.069 120.400 -0.018 0.000 2.349 126 D HA 0.064 4.704 4.640 0.000 0.000 0.224 126 D C 1.593 177.874 176.300 -0.032 0.000 1.029 126 D CA 0.909 54.896 54.000 -0.021 0.000 0.879 126 D CB 0.052 40.841 40.800 -0.018 0.000 0.906 126 D HN 0.312 nan 8.370 nan 0.000 0.528 127 G N -0.145 108.634 108.800 -0.035 0.000 2.213 127 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 127 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 127 G C 0.560 175.414 174.900 -0.077 0.000 0.991 127 G CA 0.429 45.498 45.100 -0.052 0.000 0.629 127 G HN 0.801 nan 8.290 nan 0.000 0.517 128 T N -1.977 112.544 114.554 -0.056 0.000 2.816 128 T HA 0.523 4.873 4.350 0.000 0.000 0.282 128 T C 0.765 175.454 174.700 -0.019 0.000 0.993 128 T CA 0.056 62.129 62.100 -0.046 0.000 0.994 128 T CB 1.842 70.702 68.868 -0.013 0.000 1.025 128 T HN 1.017 nan 8.240 nan 0.000 0.529 129 c N 1.156 119.773 118.600 0.027 0.000 2.388 129 c HA 0.744 5.314 4.570 0.000 0.000 0.362 129 c C 1.617 175.709 174.090 0.004 0.000 1.266 129 c CA 0.073 56.417 56.329 0.026 0.000 2.028 129 c CB -0.564 42.008 42.510 0.102 0.000 2.440 129 c HN 1.056 nan 8.230 nan 0.000 0.547 130 A N 2.879 125.686 122.820 -0.022 0.000 2.044 130 A HA 0.232 4.552 4.320 0.000 0.000 0.213 130 A C 0.331 177.887 177.584 -0.046 0.000 1.169 130 A CA 0.829 52.849 52.037 -0.029 0.000 0.724 130 A CB -0.050 18.934 19.000 -0.027 0.000 0.840 130 A HN 0.871 nan 8.150 nan 0.000 0.463 131 D N -0.346 120.014 120.400 -0.066 0.000 2.479 131 D HA 0.479 5.119 4.640 0.000 0.000 0.246 131 D C -0.624 175.589 176.300 -0.144 0.000 1.336 131 D CA 0.174 54.120 54.000 -0.091 0.000 0.967 131 D CB 1.254 42.012 40.800 -0.069 0.000 1.275 131 D HN 0.200 nan 8.370 nan 0.000 0.577 132 S N 1.820 117.410 115.700 -0.183 0.000 2.704 132 S HA 0.871 5.342 4.470 0.000 0.000 0.296 132 S C -0.983 173.433 174.600 -0.307 0.000 1.138 132 S CA -0.907 57.095 58.200 -0.330 0.000 0.875 132 S CB 1.337 64.343 63.200 -0.323 0.000 1.151 132 S HN 0.528 nan 8.310 nan 0.000 0.500 133 Y N -1.709 118.283 120.300 -0.513 0.000 2.562 133 Y HA 0.864 5.415 4.550 0.000 0.000 0.345 133 Y C -0.709 174.946 175.900 -0.409 0.000 1.045 133 Y CA -0.885 56.901 58.100 -0.523 0.000 1.028 133 Y CB 1.502 39.562 38.460 -0.667 0.000 1.297 133 Y HN 0.854 nan 8.280 nan 0.000 0.463 134 S N 2.479 118.062 115.700 -0.195 0.000 2.543 134 S HA 0.760 5.230 4.470 0.000 0.000 0.271 134 S C -2.112 172.489 174.600 0.003 0.000 1.148 134 S CA -0.551 57.637 58.200 -0.019 0.000 0.914 134 S CB 0.643 63.918 63.200 0.125 0.000 1.096 134 S HN 0.574 nan 8.310 nan 0.000 0.471 135 F N 2.301 122.338 119.950 0.145 0.000 2.546 135 F HA 0.649 5.176 4.527 0.000 0.000 0.320 135 F C -0.157 175.529 175.800 -0.190 0.000 1.076 135 F CA -0.719 57.229 58.000 -0.086 0.000 0.928 135 F CB 2.164 40.810 39.000 -0.590 0.000 1.189 135 F HN 0.303 nan 8.300 nan 0.000 0.465 136 V N 4.076 124.018 119.914 0.047 0.000 2.357 136 V HA 0.401 4.521 4.120 0.000 0.000 0.284 136 V C -0.759 175.412 176.094 0.130 0.000 1.018 136 V CA -0.662 61.701 62.300 0.105 0.000 0.841 136 V CB 0.864 32.763 31.823 0.126 0.000 0.991 136 V HN 0.473 nan 8.190 nan 0.000 0.437 137 F N 2.711 122.914 119.950 0.421 0.000 2.556 137 F HA 0.882 5.409 4.527 0.000 0.000 0.327 137 F C 0.440 176.648 175.800 0.681 0.000 1.059 137 F CA -0.648 57.624 58.000 0.454 0.000 0.953 137 F CB 1.981 41.133 39.000 0.253 0.000 1.227 137 F HN 0.524 nan 8.300 nan 0.000 0.478 138 A N 1.505 124.883 122.820 0.931 0.000 2.454 138 A HA 0.731 5.052 4.320 0.000 0.000 0.302 138 A C 0.403 178.369 177.584 0.637 0.000 1.079 138 A CA -0.673 51.843 52.037 0.799 0.000 0.731 138 A CB 1.710 20.871 19.000 0.267 0.000 1.299 138 A HN 0.731 nan 8.150 nan 0.000 0.413 139 R N 0.368 121.078 120.500 0.349 0.000 2.090 139 R HA 0.045 4.385 4.340 0.000 0.000 0.228 139 R C -0.080 176.303 176.300 0.139 0.000 1.110 139 R CA 1.435 57.528 56.100 -0.010 0.000 0.973 139 R CB 0.208 30.448 30.300 -0.100 0.000 0.869 139 R HN 0.762 nan 8.270 nan 0.000 0.440 140 D N -0.745 119.706 120.400 0.085 0.000 2.256 140 D HA 0.152 4.792 4.640 0.000 0.000 0.240 140 D C -1.954 174.193 176.300 -0.255 0.000 1.062 140 D CA -2.254 51.693 54.000 -0.089 0.000 0.832 140 D CB 1.955 42.725 40.800 -0.050 0.000 1.135 140 D HN -0.079 nan 8.370 nan 0.000 0.484 141 P HA 0.001 nan 4.420 nan 0.000 0.234 141 P C 0.908 178.001 177.300 -0.346 0.000 1.167 141 P CA 0.376 63.077 63.100 -0.665 0.000 0.763 141 P CB 0.448 31.560 31.700 -0.981 0.000 0.835 142 S N -1.382 114.166 115.700 -0.253 0.000 2.528 142 S HA 0.355 4.825 4.470 0.000 0.000 0.219 142 S C 1.245 175.738 174.600 -0.180 0.000 0.985 142 S CA 0.749 58.848 58.200 -0.168 0.000 0.914 142 S CB -0.361 62.769 63.200 -0.116 0.000 0.776 142 S HN 0.478 nan 8.310 nan 0.000 0.526 143 G N 0.824 109.471 108.800 -0.255 0.000 2.445 143 G HA2 -0.117 3.844 3.960 0.000 0.000 0.212 143 G HA3 -0.117 3.844 3.960 0.000 0.000 0.212 143 G C -0.900 173.756 174.900 -0.407 0.000 1.217 143 G CA -0.660 44.160 45.100 -0.467 0.000 1.002 143 G HN 0.238 nan 8.290 nan 0.000 0.574 144 F N 0.985 120.974 119.950 0.066 0.000 2.598 144 F HA 0.790 5.317 4.527 0.000 0.000 0.327 144 F C 1.021 176.837 175.800 0.027 0.000 1.057 144 F CA -0.405 57.630 58.000 0.059 0.000 0.957 144 F CB 1.712 40.732 39.000 0.033 0.000 1.278 144 F HN 0.827 nan 8.300 nan 0.000 0.484 145 S N 0.219 116.080 115.700 0.269 0.000 2.652 145 S HA 0.386 4.856 4.470 0.000 0.000 0.270 145 S C -2.230 172.439 174.600 0.115 0.000 1.243 145 S CA -1.112 57.171 58.200 0.138 0.000 0.999 145 S CB 1.448 64.708 63.200 0.101 0.000 0.973 145 S HN 0.330 nan 8.310 nan 0.000 0.544 146 P HA -0.090 nan 4.420 nan 0.000 0.216 146 P C 1.003 178.300 177.300 -0.005 0.000 1.150 146 P CA 1.266 64.386 63.100 0.033 0.000 0.837 146 P CB -0.029 31.683 31.700 0.022 0.000 0.786 147 E N -0.615 119.582 120.200 -0.004 0.000 2.077 147 E HA -0.134 4.216 4.350 0.000 0.000 0.193 147 E C 2.016 178.557 176.600 -0.097 0.000 0.989 147 E CA 0.950 57.329 56.400 -0.035 0.000 0.800 147 E CB -1.392 28.302 29.700 -0.010 0.000 0.746 147 E HN 0.106 nan 8.360 nan 0.000 0.452 148 V N 0.089 119.941 119.914 -0.103 0.000 2.548 148 V HA -0.277 3.844 4.120 0.000 0.000 0.249 148 V C 2.035 177.858 176.094 -0.451 0.000 1.055 148 V CA 1.895 64.008 62.300 -0.311 0.000 1.065 148 V CB -0.156 31.471 31.823 -0.326 0.000 0.681 148 V HN 0.219 nan 8.190 nan 0.000 0.462 149 Q N 0.221 119.894 119.800 -0.212 0.000 2.096 149 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 149 Q C 2.334 178.214 176.000 -0.199 0.000 0.982 149 Q CA 2.338 58.047 55.803 -0.156 0.000 0.850 149 Q CB -0.295 28.443 28.738 0.000 0.000 0.901 149 Q HN 0.675 nan 8.270 nan 0.000 0.422 150 K N 0.940 121.244 120.400 -0.161 0.000 2.097 150 K HA -0.160 4.161 4.320 0.000 0.000 0.206 150 K C 1.656 178.143 176.600 -0.189 0.000 1.049 150 K CA 1.521 57.725 56.287 -0.138 0.000 0.933 150 K CB -0.364 32.082 32.500 -0.090 0.000 0.717 150 K HN 0.342 nan 8.250 nan 0.000 0.442 151 I N 0.888 121.294 120.570 -0.273 0.000 2.286 151 I HA -0.203 3.967 4.170 0.000 0.000 0.245 151 I C 2.434 178.333 176.117 -0.364 0.000 1.104 151 I CA 0.521 61.639 61.300 -0.303 0.000 1.397 151 I CB -0.154 37.610 38.000 -0.392 0.000 1.072 151 I HN -0.161 nan 8.210 nan 0.000 0.417 152 V N 1.957 121.557 119.914 -0.523 0.000 2.332 152 V HA -0.310 3.810 4.120 0.000 0.000 0.248 152 V C 2.659 178.580 176.094 -0.288 0.000 1.055 152 V CA 2.465 64.489 62.300 -0.460 0.000 1.038 152 V CB -0.941 30.552 31.823 -0.550 0.000 0.651 152 V HN 0.517 nan 8.190 nan 0.000 0.450 153 R N 0.978 121.341 120.500 -0.230 0.000 2.091 153 R HA -0.271 4.069 4.340 0.000 0.000 0.238 153 R C 2.251 178.474 176.300 -0.128 0.000 1.136 153 R CA 2.121 58.127 56.100 -0.156 0.000 0.959 153 R CB -0.838 29.398 30.300 -0.106 0.000 0.856 153 R HN 0.610 nan 8.270 nan 0.000 0.437 154 Q N 0.573 120.294 119.800 -0.131 0.000 2.084 154 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 154 Q C 1.835 177.773 176.000 -0.104 0.000 0.978 154 Q CA 1.222 56.965 55.803 -0.100 0.000 0.844 154 Q CB 0.108 28.791 28.738 -0.092 0.000 0.898 154 Q HN 0.226 nan 8.270 nan 0.000 0.426 155 R N 0.388 120.812 120.500 -0.127 0.000 2.148 155 R HA -0.085 4.255 4.340 0.000 0.000 0.227 155 R C 2.119 178.339 176.300 -0.133 0.000 1.103 155 R CA 1.358 57.386 56.100 -0.121 0.000 0.983 155 R CB -0.399 29.843 30.300 -0.097 0.000 0.874 155 R HN 0.551 nan 8.270 nan 0.000 0.451 156 Q N 0.132 119.859 119.800 -0.121 0.000 2.079 156 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 156 Q C 1.930 177.908 176.000 -0.037 0.000 0.974 156 Q CA 1.434 57.209 55.803 -0.046 0.000 0.840 156 Q CB -0.087 28.613 28.738 -0.063 0.000 0.898 156 Q HN 0.219 nan 8.270 nan 0.000 0.430 157 E N 1.345 121.512 120.200 -0.055 0.000 2.085 157 E HA -0.209 4.141 4.350 0.000 0.000 0.194 157 E C 1.411 177.966 176.600 -0.075 0.000 0.994 157 E CA 1.407 57.781 56.400 -0.045 0.000 0.801 157 E CB 0.101 29.779 29.700 -0.037 0.000 0.743 157 E HN 0.337 nan 8.360 nan 0.000 0.453 158 E N -0.496 119.634 120.200 -0.117 0.000 2.265 158 E HA -0.123 4.227 4.350 0.000 0.000 0.196 158 E C 1.505 177.891 176.600 -0.358 0.000 0.996 158 E CA 0.744 57.054 56.400 -0.150 0.000 0.832 158 E CB -0.011 29.617 29.700 -0.120 0.000 0.756 158 E HN 0.323 nan 8.360 nan 0.000 0.491 159 L N -0.568 120.362 121.223 -0.488 0.000 2.607 159 L HA 0.131 4.471 4.340 0.000 0.000 0.228 159 L C 0.175 176.817 176.870 -0.380 0.000 1.123 159 L CA -0.348 53.917 54.840 -0.959 0.000 0.890 159 L CB 0.296 41.872 42.059 -0.806 0.000 1.103 159 L HN 0.179 nan 8.230 nan 0.000 0.468 160 c N 0.285 118.807 118.600 -0.129 0.000 4.529 160 c HA -0.155 4.415 4.570 0.000 0.000 0.296 160 c C 1.267 175.358 174.090 0.003 0.000 1.353 160 c CA 0.163 56.493 56.329 0.002 0.000 2.011 160 c CB -2.695 39.875 42.510 0.100 0.000 1.235 160 c HN 0.520 nan 8.230 nan 0.000 0.784 161 L N -0.800 120.422 121.223 -0.002 0.000 3.069 161 L HA 0.338 4.679 4.340 0.000 0.000 0.271 161 L C 1.476 178.406 176.870 0.100 0.000 1.201 161 L CA 0.438 55.289 54.840 0.019 0.000 1.015 161 L CB -0.063 42.000 42.059 0.006 0.000 1.371 161 L HN 0.527 nan 8.230 nan 0.000 0.574 162 A N 0.626 123.493 122.820 0.079 0.000 2.561 162 A HA 0.160 4.481 4.320 0.000 0.000 0.234 162 A C 1.080 178.712 177.584 0.079 0.000 1.055 162 A CA 0.391 52.479 52.037 0.085 0.000 0.756 162 A CB -0.084 18.936 19.000 0.033 0.000 0.986 162 A HN 0.641 nan 8.150 nan 0.000 0.505 163 R N -0.055 120.506 120.500 0.102 0.000 3.994 163 R HA -0.215 4.126 4.340 0.000 0.000 0.403 163 R C 0.543 176.882 176.300 0.066 0.000 1.126 163 R CA 1.838 57.984 56.100 0.077 0.000 1.143 163 R CB -1.612 28.710 30.300 0.037 0.000 1.695 163 R HN 0.888 nan 8.270 nan 0.000 0.555 164 Q N -0.620 119.219 119.800 0.065 0.000 2.198 164 Q HA 0.165 4.505 4.340 0.000 0.000 0.209 164 Q C -0.681 175.239 176.000 -0.134 0.000 0.848 164 Q CA 0.094 55.862 55.803 -0.059 0.000 0.974 164 Q CB 0.539 29.189 28.738 -0.147 0.000 1.115 164 Q HN 0.261 nan 8.270 nan 0.000 0.494 165 Y N -0.042 120.241 120.300 -0.028 0.000 2.419 165 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 165 Y C 0.229 176.122 175.900 -0.012 0.000 1.162 165 Y CA -0.696 57.387 58.100 -0.028 0.000 1.174 165 Y CB 1.217 39.670 38.460 -0.012 0.000 1.228 165 Y HN -0.174 nan 8.280 nan 0.000 0.473 166 R N 1.187 121.777 120.500 0.150 0.000 2.750 166 R HA 0.506 4.846 4.340 0.000 0.000 0.281 166 R C -1.581 174.787 176.300 0.112 0.000 0.972 166 R CA -1.135 55.022 56.100 0.096 0.000 0.912 166 R CB 1.422 31.748 30.300 0.043 0.000 1.187 166 R HN 0.399 nan 8.270 nan 0.000 0.464 167 L N 2.946 124.223 121.223 0.090 0.000 2.426 167 L HA 0.288 4.629 4.340 0.000 0.000 0.271 167 L C 0.044 176.961 176.870 0.079 0.000 1.169 167 L CA 0.360 55.255 54.840 0.092 0.000 0.836 167 L CB 0.487 42.587 42.059 0.070 0.000 1.112 167 L HN 0.487 nan 8.230 nan 0.000 0.465 168 I N 5.018 125.645 120.570 0.095 0.000 2.354 168 I HA 0.302 4.472 4.170 0.000 0.000 0.292 168 I C -1.948 174.151 176.117 -0.029 0.000 0.989 168 I CA -1.783 59.538 61.300 0.036 0.000 1.188 168 I CB 1.642 39.685 38.000 0.073 0.000 1.342 168 I HN 0.467 nan 8.210 nan 0.000 0.457 169 P HA 0.221 nan 4.420 nan 0.000 0.276 169 P C -1.107 176.052 177.300 -0.236 0.000 1.244 169 P CA -0.200 62.868 63.100 -0.053 0.000 0.801 169 P CB 0.561 32.248 31.700 -0.021 0.000 1.006 170 H N 2.151 121.263 119.070 0.070 0.000 2.860 170 H HA 0.220 4.776 4.556 0.000 0.000 0.312 170 H C -0.056 175.314 175.328 0.070 0.000 0.995 170 H CA -0.301 55.798 56.048 0.085 0.000 1.311 170 H CB 0.941 30.755 29.762 0.088 0.000 1.478 170 H HN 0.453 nan 8.280 nan 0.000 0.508 171 N N 0.830 119.620 118.700 0.149 0.000 2.305 171 N HA 0.096 4.836 4.740 0.000 0.000 0.248 171 N C 1.079 176.670 175.510 0.135 0.000 1.290 171 N CA 0.046 53.170 53.050 0.124 0.000 0.873 171 N CB 0.744 39.290 38.487 0.098 0.000 1.261 171 N HN 0.697 nan 8.380 nan 0.000 0.504 172 G N 0.576 109.469 108.800 0.155 0.000 2.249 172 G HA2 -0.430 3.531 3.960 0.000 0.000 0.273 172 G HA3 -0.430 3.531 3.960 0.000 0.000 0.273 172 G C 0.422 175.397 174.900 0.125 0.000 1.036 172 G CA 0.678 45.856 45.100 0.130 0.000 0.824 172 G HN 0.516 nan 8.290 nan 0.000 0.504 173 Y N -0.331 119.995 120.300 0.043 0.000 2.274 173 Y HA 0.037 4.588 4.550 0.000 0.000 0.290 173 Y C 2.255 178.170 175.900 0.027 0.000 1.145 173 Y CA 1.438 59.555 58.100 0.028 0.000 1.203 173 Y CB 0.015 38.488 38.460 0.022 0.000 0.984 173 Y HN 0.440 nan 8.280 nan 0.000 0.533 174 c N 0.939 119.611 118.600 0.121 0.000 2.396 174 c HA 0.662 5.232 4.570 0.000 0.000 0.359 174 c C 0.513 174.593 174.090 -0.018 0.000 1.307 174 c CA 0.290 56.641 56.329 0.037 0.000 2.392 174 c CB 0.356 42.925 42.510 0.097 0.000 2.245 174 c HN 0.649 nan 8.230 nan 0.000 0.615 175 D N 0.000 120.383 120.400 -0.029 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683