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 2cdp_1_D DATA FIRST_RESID 3 DATA SEQUENCE ASIAVEAENF NAVGGTFXXX XXXPVSVYTV NGNTAINYVN QGDYADYTIA DATA SEQUENCE VAQAGNYTIS YQAGSGVTGG SIEFLVNENG SWASKTVTAV PNQGWDNFQP DATA SEQUENCE LNGGSVYLSA GTHQVRLHGA GSNNWQWNLD KFTLSN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.643 177.584 0.098 0.000 1.274 3 A CA 0.000 52.066 52.037 0.048 0.000 0.836 3 A CB 0.000 19.058 19.000 0.097 0.000 0.831 4 S N 1.453 117.217 115.700 0.106 0.000 2.548 4 S HA 0.814 5.284 4.470 -0.000 0.000 0.276 4 S C -1.317 173.313 174.600 0.051 0.000 1.129 4 S CA -0.464 57.791 58.200 0.093 0.000 0.931 4 S CB 0.740 63.959 63.200 0.031 0.000 1.068 4 S HN 0.842 nan 8.310 nan 0.000 0.480 5 I N 3.423 124.005 120.570 0.020 0.000 2.447 5 I HA 0.636 4.806 4.170 -0.000 0.000 0.287 5 I C -0.027 176.019 176.117 -0.119 0.000 1.023 5 I CA -0.699 60.567 61.300 -0.057 0.000 1.083 5 I CB 1.809 39.751 38.000 -0.098 0.000 1.245 5 I HN 0.746 nan 8.210 nan 0.000 0.434 6 A N 6.312 129.043 122.820 -0.149 0.000 2.330 6 A HA 0.875 5.195 4.320 -0.000 0.000 0.327 6 A C -0.812 176.573 177.584 -0.331 0.000 1.155 6 A CA -0.529 51.368 52.037 -0.233 0.000 0.803 6 A CB 1.379 20.287 19.000 -0.152 0.000 1.208 6 A HN 0.444 nan 8.150 nan 0.000 0.477 7 V N 2.956 122.516 119.914 -0.591 0.000 2.531 7 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 7 V C -0.533 175.262 176.094 -0.498 0.000 1.034 7 V CA -0.802 61.116 62.300 -0.637 0.000 0.865 7 V CB 1.705 32.856 31.823 -1.120 0.000 0.995 7 V HN 0.925 nan 8.190 nan 0.000 0.424 8 E N 2.664 122.732 120.200 -0.219 0.000 2.290 8 E HA 0.295 4.645 4.350 -0.000 0.000 0.277 8 E C 1.122 177.755 176.600 0.054 0.000 1.035 8 E CA 0.229 56.579 56.400 -0.084 0.000 0.873 8 E CB 1.819 31.494 29.700 -0.040 0.000 1.029 8 E HN 0.771 nan 8.360 nan 0.000 0.419 9 A N 4.405 127.310 122.820 0.142 0.000 1.978 9 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 9 A C 1.636 179.559 177.584 0.566 0.000 1.170 9 A CA 1.556 53.840 52.037 0.411 0.000 0.636 9 A CB -0.289 18.943 19.000 0.386 0.000 0.810 9 A HN 0.617 nan 8.150 nan 0.000 0.448 10 E N 0.033 120.414 120.200 0.302 0.000 2.478 10 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 10 E C -0.161 176.358 176.600 -0.135 0.000 1.046 10 E CA 0.518 57.032 56.400 0.190 0.000 0.870 10 E CB -0.491 29.271 29.700 0.103 0.000 0.818 10 E HN 0.491 nan 8.360 nan 0.000 0.527 11 N N 1.478 120.198 118.700 0.033 0.000 2.376 11 N HA 0.110 4.850 4.740 -0.000 0.000 0.249 11 N C -0.427 175.110 175.510 0.044 0.000 1.140 11 N CA -0.317 52.693 53.050 -0.066 0.000 0.870 11 N CB -0.424 38.076 38.487 0.023 0.000 1.124 11 N HN 0.176 nan 8.380 nan 0.000 0.505 12 F N -0.549 119.509 119.950 0.179 0.000 2.595 12 F HA 0.172 4.699 4.527 0.000 0.000 0.359 12 F C 1.328 177.061 175.800 -0.112 0.000 1.147 12 F CA -0.383 57.479 58.000 -0.230 0.000 1.341 12 F CB 0.408 39.186 39.000 -0.371 0.000 1.104 12 F HN -0.084 nan 8.300 nan 0.000 0.603 13 N N 1.284 120.030 118.700 0.077 0.000 2.416 13 N HA 0.248 4.988 4.740 -0.000 0.000 0.177 13 N C -0.055 175.569 175.510 0.189 0.000 1.036 13 N CA 0.859 53.976 53.050 0.111 0.000 0.901 13 N CB 0.253 38.800 38.487 0.099 0.000 0.976 13 N HN 0.758 nan 8.380 nan 0.000 0.444 14 A N 0.232 123.201 122.820 0.248 0.000 2.590 14 A HA 0.476 4.796 4.320 -0.000 0.000 0.294 14 A C -1.120 176.399 177.584 -0.108 0.000 1.046 14 A CA -0.707 51.417 52.037 0.145 0.000 0.684 14 A CB 0.883 19.958 19.000 0.125 0.000 1.279 14 A HN -0.072 nan 8.150 nan 0.000 0.415 15 V N -1.332 118.395 119.914 -0.312 0.000 3.040 15 V HA 1.078 5.198 4.120 -0.000 0.000 0.312 15 V C 0.087 175.788 176.094 -0.656 0.000 1.115 15 V CA 0.021 61.940 62.300 -0.634 0.000 0.998 15 V CB 1.455 32.758 31.823 -0.866 0.000 1.042 15 V HN 2.362 nan 8.190 nan 0.000 0.433 16 G N -0.737 107.345 108.800 -1.197 0.000 2.649 16 G HA2 0.979 4.939 3.960 -0.000 0.000 0.290 16 G HA3 0.979 4.939 3.960 -0.000 0.000 0.290 16 G C -0.346 174.085 174.900 -0.783 0.000 1.426 16 G CA -0.085 44.444 45.100 -0.951 0.000 0.794 16 G HN 2.266 nan 8.290 nan 0.000 0.483 17 G N -2.066 106.556 108.800 -0.298 0.000 2.326 17 G HA2 0.440 4.400 3.960 -0.000 0.000 0.413 17 G HA3 0.440 4.400 3.960 -0.000 0.000 0.413 17 G C -0.051 174.803 174.900 -0.076 0.000 1.444 17 G CA 0.699 45.719 45.100 -0.133 0.000 1.002 17 G HN 1.151 nan 8.290 nan 0.000 0.649 18 T N -0.228 114.312 114.554 -0.024 0.000 2.971 18 T HA 0.348 4.698 4.350 -0.000 0.000 0.252 18 T C 1.034 175.717 174.700 -0.028 0.000 1.022 18 T CA 0.348 62.435 62.100 -0.022 0.000 0.980 18 T CB -0.274 68.592 68.868 -0.003 0.000 1.044 18 T HN 0.459 nan 8.240 nan 0.000 0.501 27 V N 0.371 120.152 119.914 -0.222 0.000 2.789 27 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 27 V C -0.353 175.677 176.094 -0.105 0.000 1.073 27 V CA -0.251 61.932 62.300 -0.195 0.000 0.921 27 V CB 2.365 33.979 31.823 -0.348 0.000 1.009 27 V HN 0.112 nan 8.190 nan 0.000 0.426 28 S N 1.776 117.501 115.700 0.042 0.000 2.634 28 S HA 0.790 5.260 4.470 -0.000 0.000 0.296 28 S C -0.769 173.991 174.600 0.267 0.000 1.104 28 S CA -0.579 57.698 58.200 0.129 0.000 0.920 28 S CB 2.232 65.489 63.200 0.095 0.000 1.111 28 S HN 0.461 nan 8.310 nan 0.000 0.493 29 V N 2.746 122.833 119.914 0.290 0.000 2.547 29 V HA 0.653 4.773 4.120 -0.000 0.000 0.299 29 V C -0.863 175.456 176.094 0.375 0.000 1.040 29 V CA -0.511 61.993 62.300 0.340 0.000 0.913 29 V CB 0.875 32.853 31.823 0.259 0.000 0.992 29 V HN 0.906 nan 8.190 nan 0.000 0.449 30 Y N 1.123 121.524 120.300 0.168 0.000 2.625 30 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 30 Y C -0.734 175.255 175.900 0.148 0.000 1.123 30 Y CA -0.821 57.370 58.100 0.152 0.000 1.046 30 Y CB 2.055 40.618 38.460 0.170 0.000 1.299 30 Y HN 0.440 nan 8.280 nan 0.000 0.464 31 T N 2.832 117.319 114.554 -0.112 0.000 2.863 31 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 31 T C -1.731 172.873 174.700 -0.161 0.000 1.009 31 T CA -0.751 61.240 62.100 -0.181 0.000 0.989 31 T CB 1.568 70.414 68.868 -0.037 0.000 1.004 31 T HN 0.788 nan 8.240 nan 0.000 0.455 32 V N 4.203 124.033 119.914 -0.140 0.000 2.789 32 V HA 0.370 4.490 4.120 -0.000 0.000 0.300 32 V C -0.992 175.125 176.094 0.038 0.000 1.184 32 V CA -0.702 61.588 62.300 -0.018 0.000 0.930 32 V CB 1.557 33.393 31.823 0.021 0.000 1.041 32 V HN 0.997 nan 8.190 nan 0.000 0.430 33 N N 4.421 123.146 118.700 0.041 0.000 2.747 33 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 33 N C 0.986 176.524 175.510 0.047 0.000 1.107 33 N CA 1.664 54.742 53.050 0.048 0.000 0.707 33 N CB -1.175 37.350 38.487 0.063 0.000 1.054 33 N HN 2.006 nan 8.380 nan 0.000 0.555 34 G N -0.728 108.090 108.800 0.030 0.000 2.148 34 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 34 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 34 G C -0.191 174.719 174.900 0.017 0.000 0.981 34 G CA 0.557 45.670 45.100 0.021 0.000 0.670 34 G HN 0.658 nan 8.290 nan 0.000 0.528 35 N N 0.101 118.814 118.700 0.021 0.000 2.342 35 N HA 0.581 5.321 4.740 -0.000 0.000 0.293 35 N C -0.566 174.903 175.510 -0.068 0.000 1.026 35 N CA -0.519 52.532 53.050 0.002 0.000 0.857 35 N CB 1.590 40.133 38.487 0.092 0.000 1.256 35 N HN 0.068 nan 8.380 nan 0.000 0.484 36 T N 1.336 115.838 114.554 -0.086 0.000 2.875 36 T HA 0.772 5.122 4.350 -0.000 0.000 0.284 36 T C -0.339 174.290 174.700 -0.119 0.000 0.995 36 T CA -0.419 61.624 62.100 -0.096 0.000 1.060 36 T CB 1.308 70.155 68.868 -0.036 0.000 0.967 36 T HN 0.624 nan 8.240 nan 0.000 0.476 37 A N 2.338 125.112 122.820 -0.076 0.000 2.581 37 A HA 0.818 5.138 4.320 -0.000 0.000 0.290 37 A C -1.169 176.619 177.584 0.340 0.000 1.119 37 A CA -1.025 51.030 52.037 0.030 0.000 0.670 37 A CB 0.949 19.856 19.000 -0.154 0.000 1.280 37 A HN 0.935 nan 8.150 nan 0.000 0.425 38 I N -0.558 120.268 120.570 0.426 0.000 2.498 38 I HA 0.800 4.970 4.170 -0.000 0.000 0.301 38 I C -0.333 176.042 176.117 0.430 0.000 0.984 38 I CA -0.733 60.839 61.300 0.453 0.000 1.204 38 I CB 1.817 40.049 38.000 0.388 0.000 1.362 38 I HN 0.824 nan 8.210 nan 0.000 0.471 39 N N 2.445 121.295 118.700 0.251 0.000 3.278 39 N HA 0.343 5.083 4.740 -0.000 0.000 0.307 39 N C -0.500 175.021 175.510 0.018 0.000 1.551 39 N CA -1.054 51.980 53.050 -0.027 0.000 0.794 39 N CB 0.242 38.411 38.487 -0.531 0.000 1.770 39 N HN 0.831 nan 8.380 nan 0.000 0.612 40 Y N -2.247 117.941 120.300 -0.186 0.000 3.825 40 Y HA -0.168 4.382 4.550 -0.000 0.000 0.221 40 Y C -0.334 175.430 175.900 -0.226 0.000 1.195 40 Y CA 0.383 58.441 58.100 -0.069 0.000 1.699 40 Y CB -1.895 36.540 38.460 -0.041 0.000 1.531 40 Y HN 0.335 nan 8.280 nan 0.000 0.640 41 V N 1.360 121.123 119.914 -0.253 0.000 2.389 41 V HA 0.160 4.280 4.120 -0.000 0.000 0.264 41 V C 0.514 176.267 176.094 -0.568 0.000 1.049 41 V CA -0.533 61.474 62.300 -0.488 0.000 0.932 41 V CB 0.889 32.193 31.823 -0.866 0.000 1.011 41 V HN 0.301 nan 8.190 nan 0.000 0.475 42 N N 2.667 121.006 118.700 -0.602 0.000 2.458 42 N HA 0.296 5.036 4.740 -0.000 0.000 0.271 42 N C -0.063 175.118 175.510 -0.550 0.000 1.210 42 N CA -0.767 51.806 53.050 -0.795 0.000 0.978 42 N CB 0.357 38.182 38.487 -1.103 0.000 1.206 42 N HN 0.696 nan 8.380 nan 0.000 0.536 43 Q N 0.409 119.923 119.800 -0.476 0.000 3.953 43 Q HA -0.234 4.106 4.340 -0.000 0.000 0.399 43 Q C 0.754 176.652 176.000 -0.170 0.000 1.023 43 Q CA 1.147 56.778 55.803 -0.288 0.000 1.305 43 Q CB -0.690 27.925 28.738 -0.204 0.000 1.091 43 Q HN 0.955 nan 8.270 nan 0.000 0.491 44 G N 3.275 111.997 108.800 -0.129 0.000 2.184 44 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 44 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 44 G C -0.200 174.810 174.900 0.184 0.000 0.975 44 G CA 0.211 45.393 45.100 0.137 0.000 0.642 44 G HN 0.680 nan 8.290 nan 0.000 0.536 45 D N -0.140 120.235 120.400 -0.042 0.000 2.360 45 D HA 0.576 5.216 4.640 -0.000 0.000 0.242 45 D C 0.439 176.781 176.300 0.070 0.000 1.184 45 D CA 1.015 54.947 54.000 -0.113 0.000 0.930 45 D CB 0.544 41.166 40.800 -0.296 0.000 1.161 45 D HN 0.689 nan 8.370 nan 0.000 0.447 46 Y N -2.421 117.832 120.300 -0.079 0.000 2.624 46 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 46 Y C -1.823 173.995 175.900 -0.137 0.000 1.155 46 Y CA -1.480 56.592 58.100 -0.046 0.000 1.046 46 Y CB 0.844 39.252 38.460 -0.088 0.000 1.316 46 Y HN 0.345 nan 8.280 nan 0.000 0.457 47 A N 2.037 124.916 122.820 0.098 0.000 2.374 47 A HA 0.710 5.030 4.320 -0.000 0.000 0.305 47 A C -1.772 175.757 177.584 -0.092 0.000 1.053 47 A CA -0.652 51.327 52.037 -0.097 0.000 0.726 47 A CB 1.089 20.090 19.000 0.002 0.000 1.229 47 A HN 0.692 nan 8.150 nan 0.000 0.431 48 D N 0.713 120.978 120.400 -0.225 0.000 2.192 48 D HA 0.638 5.278 4.640 -0.000 0.000 0.246 48 D C -1.284 174.800 176.300 -0.361 0.000 1.042 48 D CA 0.569 54.498 54.000 -0.117 0.000 0.847 48 D CB 1.153 42.018 40.800 0.108 0.000 1.186 48 D HN 0.401 nan 8.370 nan 0.000 0.461 49 Y N -0.256 120.197 120.300 0.255 0.000 2.512 49 Y HA 0.426 4.976 4.550 0.000 0.000 0.348 49 Y C 0.345 176.380 175.900 0.224 0.000 0.990 49 Y CA -0.820 57.438 58.100 0.263 0.000 1.033 49 Y CB 2.206 40.879 38.460 0.355 0.000 1.259 49 Y HN 0.040 nan 8.280 nan 0.000 0.461 50 T N 4.853 119.598 114.554 0.318 0.000 2.824 50 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 50 T C -0.616 174.205 174.700 0.203 0.000 0.995 50 T CA -0.559 61.677 62.100 0.226 0.000 1.009 50 T CB 0.409 69.365 68.868 0.146 0.000 0.955 50 T HN 0.551 nan 8.240 nan 0.000 0.452 51 I N -0.346 120.334 120.570 0.183 0.000 2.828 51 I HA 0.968 5.138 4.170 -0.000 0.000 0.302 51 I C -0.874 175.304 176.117 0.101 0.000 1.101 51 I CA -1.513 59.866 61.300 0.132 0.000 1.031 51 I CB 2.071 40.156 38.000 0.142 0.000 1.231 51 I HN 0.640 nan 8.210 nan 0.000 0.427 52 A N 4.533 127.384 122.820 0.052 0.000 2.342 52 A HA 0.812 5.132 4.320 -0.000 0.000 0.323 52 A C -0.966 176.626 177.584 0.014 0.000 1.125 52 A CA -0.648 51.410 52.037 0.035 0.000 0.785 52 A CB 1.728 20.737 19.000 0.015 0.000 1.221 52 A HN 0.593 nan 8.150 nan 0.000 0.463 53 V N 2.736 122.667 119.914 0.029 0.000 2.349 53 V HA 0.442 4.562 4.120 -0.000 0.000 0.284 53 V C 1.097 177.214 176.094 0.039 0.000 1.014 53 V CA 0.226 62.521 62.300 -0.008 0.000 0.826 53 V CB 0.752 32.568 31.823 -0.012 0.000 1.009 53 V HN 1.175 nan 8.190 nan 0.000 0.431 54 A N 3.926 126.773 122.820 0.045 0.000 1.897 54 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 54 A C 1.235 178.863 177.584 0.072 0.000 1.181 54 A CA 1.096 53.163 52.037 0.050 0.000 0.620 54 A CB -0.013 19.012 19.000 0.043 0.000 0.821 54 A HN 0.716 nan 8.150 nan 0.000 0.443 55 Q N -0.250 119.618 119.800 0.113 0.000 2.348 55 Q HA 0.628 4.968 4.340 -0.000 0.000 0.265 55 Q C -0.407 175.691 176.000 0.163 0.000 0.998 55 Q CA -0.031 55.844 55.803 0.120 0.000 0.831 55 Q CB 1.152 29.952 28.738 0.103 0.000 1.251 55 Q HN 0.467 nan 8.270 nan 0.000 0.456 56 A N 2.764 125.649 122.820 0.108 0.000 2.520 56 A HA 0.603 4.923 4.320 -0.000 0.000 0.235 56 A C 0.496 178.080 177.584 -0.001 0.000 1.065 56 A CA 0.901 52.976 52.037 0.065 0.000 0.764 56 A CB -0.215 18.861 19.000 0.125 0.000 1.002 56 A HN 1.148 nan 8.150 nan 0.000 0.502 57 G N 0.874 109.515 108.800 -0.266 0.000 2.321 57 G HA2 0.310 4.270 3.960 -0.000 0.000 0.298 57 G HA3 0.310 4.270 3.960 -0.000 0.000 0.298 57 G C -1.363 173.299 174.900 -0.397 0.000 1.385 57 G CA -1.043 43.895 45.100 -0.269 0.000 0.856 57 G HN 0.701 nan 8.290 nan 0.000 0.584 58 N N 0.306 118.938 118.700 -0.114 0.000 2.420 58 N HA 0.313 5.053 4.740 -0.000 0.000 0.262 58 N C -1.184 174.186 175.510 -0.234 0.000 1.144 58 N CA 0.439 53.473 53.050 -0.027 0.000 0.952 58 N CB 0.575 39.088 38.487 0.043 0.000 1.081 58 N HN 0.366 nan 8.380 nan 0.000 0.480 59 Y N 0.537 120.759 120.300 -0.129 0.000 2.331 59 Y HA 0.180 4.730 4.550 0.000 0.000 0.338 59 Y C 0.973 176.780 175.900 -0.154 0.000 0.992 59 Y CA -0.566 57.453 58.100 -0.135 0.000 1.121 59 Y CB 1.349 39.720 38.460 -0.149 0.000 1.184 59 Y HN 0.237 nan 8.280 nan 0.000 0.469 60 T N 5.432 119.966 114.554 -0.033 0.000 2.851 60 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 60 T C 0.062 174.694 174.700 -0.114 0.000 0.977 60 T CA -0.211 61.839 62.100 -0.083 0.000 1.126 60 T CB 0.024 68.846 68.868 -0.077 0.000 0.916 60 T HN 0.355 nan 8.240 nan 0.000 0.529 61 I N 2.801 123.237 120.570 -0.223 0.000 2.342 61 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 61 I C 0.501 176.409 176.117 -0.348 0.000 1.010 61 I CA -0.179 60.910 61.300 -0.351 0.000 1.308 61 I CB 1.408 39.048 38.000 -0.598 0.000 1.400 61 I HN 0.468 nan 8.210 nan 0.000 0.488 62 S N 6.125 121.641 115.700 -0.306 0.000 2.605 62 S HA 0.543 5.013 4.470 -0.000 0.000 0.308 62 S C -0.945 173.516 174.600 -0.231 0.000 1.113 62 S CA -0.493 57.564 58.200 -0.239 0.000 1.049 62 S CB 0.389 63.537 63.200 -0.087 0.000 1.001 62 S HN 0.313 nan 8.310 nan 0.000 0.480 63 Y N 2.257 122.580 120.300 0.038 0.000 2.320 63 Y HA 0.457 5.007 4.550 0.000 0.000 0.324 63 Y C 0.816 176.745 175.900 0.049 0.000 1.190 63 Y CA -0.744 57.382 58.100 0.044 0.000 1.215 63 Y CB 0.765 39.193 38.460 -0.054 0.000 1.221 63 Y HN 0.427 nan 8.280 nan 0.000 0.486 64 Q N 2.447 122.380 119.800 0.222 0.000 2.503 64 Q HA 0.579 4.919 4.340 -0.000 0.000 0.227 64 Q C -0.817 175.312 176.000 0.214 0.000 1.109 64 Q CA -0.345 55.560 55.803 0.170 0.000 0.922 64 Q CB 1.047 29.827 28.738 0.070 0.000 1.249 64 Q HN 0.747 nan 8.270 nan 0.000 0.530 65 A N 0.873 123.865 122.820 0.287 0.000 2.374 65 A HA 0.955 5.275 4.320 -0.000 0.000 0.317 65 A C -0.152 177.675 177.584 0.404 0.000 1.094 65 A CA -0.396 51.832 52.037 0.319 0.000 0.765 65 A CB 1.799 20.858 19.000 0.098 0.000 1.268 65 A HN 0.538 nan 8.150 nan 0.000 0.438 66 G N -0.593 108.498 108.800 0.485 0.000 2.574 66 G HA2 0.637 4.597 3.960 -0.000 0.000 0.299 66 G HA3 0.637 4.597 3.960 -0.000 0.000 0.299 66 G C -0.955 174.066 174.900 0.202 0.000 1.298 66 G CA -0.102 45.147 45.100 0.248 0.000 0.952 66 G HN 1.234 nan 8.290 nan 0.000 0.477 67 S N -1.520 114.118 115.700 -0.104 0.000 2.556 67 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 67 S C 0.359 174.336 174.600 -1.038 0.000 1.135 67 S CA 0.199 58.082 58.200 -0.528 0.000 0.858 67 S CB 1.646 64.672 63.200 -0.291 0.000 1.114 67 S HN 1.412 nan 8.310 nan 0.000 0.468 68 G N 1.170 108.587 108.800 -2.304 0.000 3.774 68 G HA2 0.484 4.444 3.960 -0.000 0.000 0.287 68 G HA3 0.484 4.444 3.960 -0.000 0.000 0.287 68 G C -0.094 174.276 174.900 -0.883 0.000 1.030 68 G CA 0.325 44.422 45.100 -1.673 0.000 0.824 68 G HN 1.201 nan 8.290 nan 0.000 0.518 69 V N -3.885 115.625 119.914 -0.672 0.000 3.160 69 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 69 V C -0.384 175.608 176.094 -0.171 0.000 1.181 69 V CA -0.891 61.262 62.300 -0.245 0.000 1.047 69 V CB 1.425 33.236 31.823 -0.021 0.000 1.068 69 V HN -0.092 nan 8.190 nan 0.000 0.441 70 T N 1.561 116.066 114.554 -0.081 0.000 2.882 70 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 70 T C 0.899 175.594 174.700 -0.010 0.000 0.992 70 T CA 0.787 62.859 62.100 -0.047 0.000 1.076 70 T CB 0.838 69.685 68.868 -0.035 0.000 0.961 70 T HN 2.252 nan 8.240 nan 0.000 0.490 71 G N 1.950 110.752 108.800 0.003 0.000 2.144 71 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 71 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 71 G C 0.355 175.281 174.900 0.044 0.000 0.988 71 G CA -0.392 44.721 45.100 0.021 0.000 0.659 71 G HN 1.098 nan 8.290 nan 0.000 0.522 72 G N -0.223 108.619 108.800 0.070 0.000 2.353 72 G HA2 0.617 4.577 3.960 -0.000 0.000 0.284 72 G HA3 0.617 4.577 3.960 -0.000 0.000 0.284 72 G C -0.177 174.840 174.900 0.195 0.000 1.172 72 G CA 0.662 45.865 45.100 0.173 0.000 0.854 72 G HN 0.880 nan 8.290 nan 0.000 0.485 73 S N 0.532 116.387 115.700 0.259 0.000 2.540 73 S HA 0.440 4.910 4.470 -0.000 0.000 0.275 73 S C -0.483 174.204 174.600 0.145 0.000 1.123 73 S CA -0.458 57.812 58.200 0.117 0.000 0.907 73 S CB 1.533 64.767 63.200 0.055 0.000 1.081 73 S HN 0.539 nan 8.310 nan 0.000 0.476 74 I N 2.304 122.727 120.570 -0.245 0.000 2.315 74 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 74 I C 0.329 176.375 176.117 -0.119 0.000 1.006 74 I CA -0.239 60.796 61.300 -0.442 0.000 1.265 74 I CB 0.970 38.204 38.000 -1.277 0.000 1.387 74 I HN 0.591 nan 8.210 nan 0.000 0.475 75 E N 6.887 127.114 120.200 0.044 0.000 2.156 75 E HA 0.298 4.648 4.350 -0.000 0.000 0.279 75 E C -1.581 175.122 176.600 0.170 0.000 0.965 75 E CA -0.660 55.826 56.400 0.142 0.000 0.789 75 E CB 1.253 31.082 29.700 0.215 0.000 1.098 75 E HN 0.480 nan 8.360 nan 0.000 0.397 76 F N 5.726 125.713 119.950 0.062 0.000 2.404 76 F HA 0.395 4.922 4.527 0.000 0.000 0.354 76 F C -1.468 174.381 175.800 0.082 0.000 1.122 76 F CA -0.658 57.377 58.000 0.059 0.000 1.080 76 F CB 0.485 39.528 39.000 0.071 0.000 1.131 76 F HN 0.381 nan 8.300 nan 0.000 0.471 77 L N 5.969 127.195 121.223 0.005 0.000 2.323 77 L HA 0.757 5.097 4.340 -0.000 0.000 0.265 77 L C -0.992 176.049 176.870 0.284 0.000 1.012 77 L CA -1.023 53.937 54.840 0.200 0.000 0.820 77 L CB 1.924 44.077 42.059 0.157 0.000 1.334 77 L HN 0.303 nan 8.230 nan 0.000 0.427 78 V N 0.660 120.835 119.914 0.435 0.000 2.709 78 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 78 V C -0.506 175.697 176.094 0.183 0.000 1.062 78 V CA -0.797 61.718 62.300 0.358 0.000 0.901 78 V CB 2.037 34.032 31.823 0.286 0.000 1.003 78 V HN 0.761 nan 8.190 nan 0.000 0.425 79 N N 3.480 122.081 118.700 -0.164 0.000 2.430 79 N HA 0.203 4.943 4.740 -0.000 0.000 0.265 79 N C -0.652 174.731 175.510 -0.211 0.000 1.100 79 N CA 0.027 52.742 53.050 -0.559 0.000 0.961 79 N CB 0.917 38.778 38.487 -1.044 0.000 1.075 79 N HN 0.740 nan 8.380 nan 0.000 0.478 80 E N 2.506 122.606 120.200 -0.168 0.000 2.182 80 E HA 0.101 4.451 4.350 -0.000 0.000 0.258 80 E C -0.639 175.903 176.600 -0.097 0.000 0.879 80 E CA -0.664 55.695 56.400 -0.068 0.000 0.754 80 E CB 0.700 30.403 29.700 0.004 0.000 1.162 80 E HN 0.534 nan 8.360 nan 0.000 0.419 81 N N 2.640 121.285 118.700 -0.091 0.000 2.714 81 N HA -0.236 4.504 4.740 -0.000 0.000 0.253 81 N C 0.502 175.945 175.510 -0.112 0.000 1.024 81 N CA 1.445 54.445 53.050 -0.083 0.000 0.726 81 N CB -1.095 37.363 38.487 -0.047 0.000 0.908 81 N HN 0.961 nan 8.380 nan 0.000 0.542 82 G N -1.718 106.979 108.800 -0.172 0.000 2.148 82 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 82 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 82 G C -0.041 174.725 174.900 -0.224 0.000 0.981 82 G CA 1.083 46.071 45.100 -0.188 0.000 0.670 82 G HN 1.842 nan 8.290 nan 0.000 0.528 83 S N -1.099 114.445 115.700 -0.260 0.000 2.541 83 S HA 0.640 5.110 4.470 -0.000 0.000 0.280 83 S C -0.445 173.979 174.600 -0.293 0.000 1.112 83 S CA -0.791 57.275 58.200 -0.224 0.000 0.925 83 S CB 1.217 64.371 63.200 -0.077 0.000 1.067 83 S HN 0.583 nan 8.310 nan 0.000 0.479 84 W N 2.314 123.589 121.300 -0.042 0.000 2.253 84 W HA 0.530 5.190 4.660 -0.001 0.000 0.322 84 W C 0.544 177.055 176.519 -0.015 0.000 1.342 84 W CA -0.134 57.185 57.345 -0.044 0.000 1.218 84 W CB 0.769 30.168 29.460 -0.102 0.000 1.205 84 W HN 0.924 nan 8.180 nan 0.000 0.551 85 A N 3.392 126.367 122.820 0.259 0.000 2.291 85 A HA 0.461 4.781 4.320 -0.000 0.000 0.311 85 A C -0.248 177.466 177.584 0.216 0.000 1.224 85 A CA -0.619 51.528 52.037 0.184 0.000 0.821 85 A CB 0.966 20.044 19.000 0.130 0.000 1.172 85 A HN 0.430 nan 8.150 nan 0.000 0.494 86 S N 1.778 117.581 115.700 0.172 0.000 2.533 86 S HA 0.216 4.686 4.470 -0.000 0.000 0.282 86 S C 0.899 175.603 174.600 0.174 0.000 1.304 86 S CA -0.141 58.161 58.200 0.170 0.000 1.063 86 S CB 0.272 63.550 63.200 0.129 0.000 0.881 86 S HN 0.636 nan 8.310 nan 0.000 0.493 87 K N 2.455 122.989 120.400 0.223 0.000 2.266 87 K HA 0.182 4.502 4.320 -0.000 0.000 0.209 87 K C 0.808 177.484 176.600 0.127 0.000 1.065 87 K CA 0.771 57.169 56.287 0.184 0.000 0.946 87 K CB -0.490 32.148 32.500 0.230 0.000 1.069 87 K HN 0.788 nan 8.250 nan 0.000 0.472 88 T N -1.398 113.250 114.554 0.158 0.000 2.900 88 T HA 0.632 4.982 4.350 -0.000 0.000 0.303 88 T C -0.822 173.960 174.700 0.137 0.000 1.142 88 T CA -0.799 61.365 62.100 0.105 0.000 1.007 88 T CB 2.097 70.988 68.868 0.039 0.000 1.156 88 T HN -0.189 nan 8.240 nan 0.000 0.490 89 V N 1.943 121.914 119.914 0.094 0.000 2.577 89 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 89 V C -0.409 175.716 176.094 0.052 0.000 1.042 89 V CA -0.661 61.687 62.300 0.080 0.000 0.872 89 V CB 2.106 33.973 31.823 0.073 0.000 0.998 89 V HN 1.177 nan 8.190 nan 0.000 0.423 90 T N 3.858 118.426 114.554 0.024 0.000 2.847 90 T HA 0.626 4.976 4.350 -0.000 0.000 0.291 90 T C 0.149 174.829 174.700 -0.034 0.000 0.998 90 T CA -0.264 61.843 62.100 0.012 0.000 0.967 90 T CB 1.531 70.439 68.868 0.067 0.000 0.954 90 T HN 0.961 nan 8.240 nan 0.000 0.441 91 A N 3.124 125.940 122.820 -0.006 0.000 2.511 91 A HA 0.486 4.806 4.320 -0.000 0.000 0.242 91 A C 0.273 177.843 177.584 -0.024 0.000 1.069 91 A CA -0.234 51.799 52.037 -0.006 0.000 0.763 91 A CB 0.100 19.103 19.000 0.005 0.000 1.001 91 A HN 0.698 nan 8.150 nan 0.000 0.498 92 V N 5.666 125.570 119.914 -0.017 0.000 2.350 92 V HA 0.260 4.380 4.120 -0.000 0.000 0.276 92 V C -2.066 174.018 176.094 -0.018 0.000 1.028 92 V CA -1.351 60.936 62.300 -0.022 0.000 0.860 92 V CB 1.087 32.914 31.823 0.007 0.000 0.990 92 V HN 0.811 nan 8.190 nan 0.000 0.453 93 P HA 0.004 nan 4.420 nan 0.000 0.264 93 P C -0.256 176.995 177.300 -0.083 0.000 1.183 93 P CA 0.062 63.138 63.100 -0.039 0.000 0.763 93 P CB 0.269 31.955 31.700 -0.023 0.000 0.807 94 N N 3.076 121.709 118.700 -0.111 0.000 2.448 94 N HA 0.027 4.767 4.740 -0.000 0.000 0.250 94 N C -0.146 175.267 175.510 -0.163 0.000 1.136 94 N CA 0.347 53.286 53.050 -0.185 0.000 0.953 94 N CB -0.143 38.240 38.487 -0.174 0.000 1.251 94 N HN 0.339 nan 8.380 nan 0.000 0.502 95 Q N 1.726 121.417 119.800 -0.181 0.000 2.023 95 Q HA 0.304 4.644 4.340 -0.000 0.000 0.221 95 Q C -0.340 175.567 176.000 -0.154 0.000 0.806 95 Q CA -0.457 55.265 55.803 -0.134 0.000 1.052 95 Q CB 0.932 29.622 28.738 -0.080 0.000 1.229 95 Q HN 0.677 nan 8.270 nan 0.000 0.440 96 G N -0.106 108.550 108.800 -0.241 0.000 2.885 96 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 96 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 96 G C -0.452 174.328 174.900 -0.200 0.000 1.216 96 G CA -0.918 44.050 45.100 -0.220 0.000 0.790 96 G HN 0.298 nan 8.290 nan 0.000 0.631 97 W N 0.132 121.360 121.300 -0.119 0.000 2.338 97 W HA 0.001 4.660 4.660 -0.000 0.000 0.304 97 W C 1.885 178.285 176.519 -0.197 0.000 1.212 97 W CA 1.388 58.663 57.345 -0.117 0.000 1.264 97 W CB 0.180 29.546 29.460 -0.157 0.000 1.142 97 W HN 0.578 nan 8.180 nan 0.000 0.512 98 D N -1.116 119.258 120.400 -0.044 0.000 2.349 98 D HA -0.041 4.599 4.640 -0.000 0.000 0.214 98 D C 0.269 176.134 176.300 -0.725 0.000 1.063 98 D CA 0.464 54.224 54.000 -0.401 0.000 0.847 98 D CB -0.537 40.219 40.800 -0.074 0.000 0.933 98 D HN 0.045 nan 8.370 nan 0.000 0.513 99 N N 1.179 119.618 118.700 -0.435 0.000 3.303 99 N HA -0.018 4.722 4.740 -0.000 0.000 0.304 99 N C -0.880 174.518 175.510 -0.186 0.000 1.302 99 N CA -0.322 52.571 53.050 -0.262 0.000 1.213 99 N CB -0.743 37.666 38.487 -0.129 0.000 1.481 99 N HN -0.209 nan 8.380 nan 0.000 0.546 100 F N 0.852 120.862 119.950 0.100 0.000 2.602 100 F HA 0.161 4.687 4.527 -0.000 0.000 0.385 100 F C 1.016 176.859 175.800 0.071 0.000 1.063 100 F CA 0.278 58.339 58.000 0.101 0.000 1.233 100 F CB 0.352 39.418 39.000 0.110 0.000 1.067 100 F HN 0.161 nan 8.300 nan 0.000 0.564 101 Q N 3.773 123.722 119.800 0.248 0.000 2.389 101 Q HA 0.407 4.747 4.340 -0.000 0.000 0.277 101 Q C -2.750 173.334 176.000 0.140 0.000 1.082 101 Q CA -2.364 53.527 55.803 0.147 0.000 0.810 101 Q CB 2.242 31.032 28.738 0.087 0.000 1.374 101 Q HN 0.203 nan 8.270 nan 0.000 0.422 102 P HA 0.248 nan 4.420 nan 0.000 0.276 102 P C -0.876 176.476 177.300 0.085 0.000 1.230 102 P CA -0.423 62.730 63.100 0.089 0.000 0.776 102 P CB 0.466 32.198 31.700 0.054 0.000 0.888 103 L N 3.009 124.298 121.223 0.110 0.000 2.439 103 L HA 0.426 4.766 4.340 -0.000 0.000 0.270 103 L C -0.618 176.314 176.870 0.102 0.000 0.972 103 L CA -0.578 54.335 54.840 0.121 0.000 0.836 103 L CB 1.347 43.509 42.059 0.172 0.000 1.255 103 L HN 0.228 nan 8.230 nan 0.000 0.404 104 N N 3.114 121.842 118.700 0.047 0.000 2.431 104 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 104 N C 0.618 176.138 175.510 0.017 0.000 1.184 104 N CA 0.679 53.725 53.050 -0.006 0.000 0.943 104 N CB 1.500 39.980 38.487 -0.012 0.000 1.080 104 N HN 0.945 nan 8.380 nan 0.000 0.477 105 G N 2.000 110.751 108.800 -0.082 0.000 3.383 105 G HA2 0.372 4.332 3.960 -0.000 0.000 0.251 105 G HA3 0.372 4.332 3.960 -0.000 0.000 0.251 105 G C 0.817 175.666 174.900 -0.085 0.000 1.203 105 G CA 0.304 45.394 45.100 -0.016 0.000 0.852 105 G HN 0.953 nan 8.290 nan 0.000 0.531 106 G N -0.018 108.732 108.800 -0.082 0.000 2.593 106 G HA2 0.110 4.070 3.960 -0.000 0.000 0.237 106 G HA3 0.110 4.070 3.960 -0.000 0.000 0.237 106 G C 0.103 174.923 174.900 -0.135 0.000 1.312 106 G CA 0.195 45.245 45.100 -0.084 0.000 0.896 106 G HN 1.674 nan 8.290 nan 0.000 0.574 107 S N -2.039 113.592 115.700 -0.115 0.000 2.570 107 S HA 0.794 5.264 4.470 -0.000 0.000 0.286 107 S C -0.822 173.712 174.600 -0.111 0.000 1.099 107 S CA 0.118 58.249 58.200 -0.115 0.000 0.913 107 S CB 2.201 65.368 63.200 -0.056 0.000 1.085 107 S HN 2.272 nan 8.310 nan 0.000 0.480 108 V N 2.500 122.350 119.914 -0.108 0.000 2.709 108 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 108 V C -1.829 174.299 176.094 0.056 0.000 1.062 108 V CA -0.858 61.409 62.300 -0.055 0.000 0.901 108 V CB 1.789 33.497 31.823 -0.192 0.000 1.003 108 V HN 0.997 nan 8.190 nan 0.000 0.425 109 Y N 6.649 126.960 120.300 0.018 0.000 2.359 109 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 109 Y C -0.474 175.448 175.900 0.037 0.000 1.058 109 Y CA -0.144 57.988 58.100 0.054 0.000 1.244 109 Y CB 0.887 39.371 38.460 0.040 0.000 1.187 109 Y HN 0.593 nan 8.280 nan 0.000 0.510 110 L N 6.747 127.622 121.223 -0.580 0.000 2.349 110 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 110 L C 0.005 176.635 176.870 -0.399 0.000 0.996 110 L CA -0.919 53.635 54.840 -0.477 0.000 0.825 110 L CB 1.734 43.472 42.059 -0.534 0.000 1.243 110 L HN 0.711 nan 8.230 nan 0.000 0.412 111 S N 2.091 117.809 115.700 0.031 0.000 2.584 111 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 111 S C 0.418 175.152 174.600 0.224 0.000 1.346 111 S CA -0.678 57.642 58.200 0.199 0.000 1.018 111 S CB 1.308 64.686 63.200 0.297 0.000 0.899 111 S HN 0.678 nan 8.310 nan 0.000 0.542 112 A N 1.629 124.534 122.820 0.142 0.000 2.540 112 A HA 0.595 4.915 4.320 -0.000 0.000 0.239 112 A C 1.159 178.775 177.584 0.054 0.000 1.061 112 A CA 0.424 52.523 52.037 0.103 0.000 0.758 112 A CB -1.113 17.930 19.000 0.073 0.000 0.991 112 A HN 2.265 nan 8.150 nan 0.000 0.502 113 G N 0.607 109.415 108.800 0.013 0.000 2.236 113 G HA2 0.316 4.276 3.960 -0.000 0.000 0.231 113 G HA3 0.316 4.276 3.960 -0.000 0.000 0.231 113 G C -0.394 174.414 174.900 -0.154 0.000 1.334 113 G CA -0.135 44.911 45.100 -0.091 0.000 1.137 113 G HN 1.201 nan 8.290 nan 0.000 0.482 114 T N 0.692 115.081 114.554 -0.276 0.000 2.855 114 T HA 0.760 5.110 4.350 -0.000 0.000 0.281 114 T C -0.842 173.597 174.700 -0.434 0.000 1.007 114 T CA -0.136 61.840 62.100 -0.207 0.000 1.009 114 T CB 1.401 70.211 68.868 -0.097 0.000 0.983 114 T HN 0.661 nan 8.240 nan 0.000 0.455 115 H N 0.665 119.754 119.070 0.031 0.000 2.851 115 H HA 0.422 4.978 4.556 -0.000 0.000 0.372 115 H C -0.690 174.690 175.328 0.087 0.000 1.158 115 H CA -0.982 55.094 56.048 0.047 0.000 1.159 115 H CB 1.318 31.119 29.762 0.065 0.000 1.757 115 H HN 0.228 nan 8.280 nan 0.000 0.546 116 Q N 2.079 121.993 119.800 0.189 0.000 2.278 116 Q HA 0.401 4.741 4.340 -0.000 0.000 0.257 116 Q C -0.476 175.737 176.000 0.355 0.000 0.928 116 Q CA -0.811 55.127 55.803 0.224 0.000 0.932 116 Q CB 2.184 30.965 28.738 0.072 0.000 1.221 116 Q HN 0.498 nan 8.270 nan 0.000 0.434 117 V N 0.266 120.413 119.914 0.389 0.000 2.604 117 V HA 0.753 4.873 4.120 -0.000 0.000 0.305 117 V C -0.393 175.786 176.094 0.143 0.000 1.043 117 V CA -1.128 61.303 62.300 0.218 0.000 0.888 117 V CB 2.288 34.095 31.823 -0.028 0.000 0.995 117 V HN 0.753 nan 8.190 nan 0.000 0.429 118 R N 3.703 124.085 120.500 -0.197 0.000 2.599 118 R HA 0.776 5.116 4.340 -0.000 0.000 0.295 118 R C -1.702 174.414 176.300 -0.308 0.000 0.963 118 R CA -0.844 55.014 56.100 -0.403 0.000 0.883 118 R CB 1.933 31.520 30.300 -1.187 0.000 1.171 118 R HN 0.919 nan 8.270 nan 0.000 0.450 119 L N 4.171 125.363 121.223 -0.052 0.000 2.325 119 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 119 L C -0.821 176.226 176.870 0.295 0.000 1.004 119 L CA -0.982 53.886 54.840 0.046 0.000 0.823 119 L CB 1.527 43.632 42.059 0.077 0.000 1.236 119 L HN 0.691 nan 8.230 nan 0.000 0.415 120 H N 2.077 121.256 119.070 0.182 0.000 2.600 120 H HA 0.489 5.045 4.556 -0.000 0.000 0.357 120 H C 0.002 175.541 175.328 0.353 0.000 1.106 120 H CA -0.619 55.549 56.048 0.201 0.000 1.193 120 H CB 2.186 31.956 29.762 0.014 0.000 1.594 120 H HN 0.588 nan 8.280 nan 0.000 0.526 121 G N 2.924 111.656 108.800 -0.115 0.000 2.605 121 G HA2 0.406 4.366 3.960 -0.000 0.000 0.301 121 G HA3 0.406 4.366 3.960 -0.000 0.000 0.301 121 G C 0.517 175.141 174.900 -0.460 0.000 0.881 121 G CA 0.138 45.135 45.100 -0.172 0.000 1.553 121 G HN 0.836 nan 8.290 nan 0.000 0.483 122 A N 2.403 125.070 122.820 -0.254 0.000 2.238 122 A HA 0.530 4.850 4.320 -0.000 0.000 0.210 122 A C 1.620 179.163 177.584 -0.067 0.000 1.179 122 A CA 0.597 52.494 52.037 -0.233 0.000 0.827 122 A CB 0.112 19.093 19.000 -0.031 0.000 0.856 122 A HN 0.778 nan 8.150 nan 0.000 0.488 123 G N -0.709 108.072 108.800 -0.030 0.000 2.621 123 G HA2 0.325 4.285 3.960 -0.000 0.000 0.271 123 G HA3 0.325 4.285 3.960 -0.000 0.000 0.271 123 G C 1.136 176.024 174.900 -0.019 0.000 1.236 123 G CA 0.459 45.562 45.100 0.004 0.000 0.958 123 G HN 0.560 nan 8.290 nan 0.000 0.512 124 S N -0.946 114.753 115.700 -0.002 0.000 2.446 124 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 124 S C 1.051 175.642 174.600 -0.014 0.000 1.016 124 S CA 0.068 58.265 58.200 -0.004 0.000 0.943 124 S CB -0.204 63.002 63.200 0.009 0.000 0.786 124 S HN 0.525 nan 8.310 nan 0.000 0.508 125 N N 2.305 120.999 118.700 -0.009 0.000 2.530 125 N HA 0.100 4.840 4.740 -0.000 0.000 0.273 125 N C 0.811 176.267 175.510 -0.089 0.000 1.173 125 N CA 0.077 53.128 53.050 0.001 0.000 0.967 125 N CB 0.881 39.402 38.487 0.057 0.000 1.109 125 N HN 0.258 nan 8.380 nan 0.000 0.453 126 N N 2.548 121.173 118.700 -0.125 0.000 2.137 126 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 126 N C -0.525 174.486 175.510 -0.833 0.000 1.017 126 N CA 1.486 54.264 53.050 -0.452 0.000 0.859 126 N CB 0.051 38.327 38.487 -0.352 0.000 1.002 126 N HN 0.451 nan 8.380 nan 0.000 0.428 127 W N 0.177 121.328 121.300 -0.249 0.000 2.551 127 W HA 0.446 5.106 4.660 0.001 0.000 0.330 127 W C 1.121 177.614 176.519 -0.043 0.000 1.063 127 W CA -0.807 56.424 57.345 -0.189 0.000 1.222 127 W CB 1.484 30.957 29.460 0.022 0.000 1.349 127 W HN -0.094 nan 8.180 nan 0.000 0.536 128 Q N 1.920 121.763 119.800 0.071 0.000 2.596 128 Q HA 0.268 4.608 4.340 -0.000 0.000 0.190 128 Q C -0.071 176.045 176.000 0.193 0.000 0.905 128 Q CA 0.876 56.624 55.803 -0.092 0.000 0.846 128 Q CB 0.811 29.152 28.738 -0.661 0.000 1.117 128 Q HN 0.668 nan 8.270 nan 0.000 0.630 129 W N -0.285 121.243 121.300 0.380 0.000 3.161 129 W HA 0.499 5.159 4.660 0.000 0.000 0.314 129 W C -1.389 175.379 176.519 0.415 0.000 1.245 129 W CA -0.797 56.780 57.345 0.386 0.000 1.191 129 W CB 0.092 29.630 29.460 0.129 0.000 1.392 129 W HN -0.085 nan 8.180 nan 0.000 0.568 130 N N 1.107 120.312 118.700 0.842 0.000 2.404 130 N HA 0.762 5.502 4.740 -0.000 0.000 0.297 130 N C -1.632 174.360 175.510 0.803 0.000 1.163 130 N CA -0.661 52.850 53.050 0.769 0.000 0.864 130 N CB 2.164 41.156 38.487 0.841 0.000 1.247 130 N HN 0.483 nan 8.380 nan 0.000 0.510 131 L N 0.911 122.490 121.223 0.593 0.000 2.505 131 L HA 0.347 4.687 4.340 -0.000 0.000 0.266 131 L C 0.279 177.152 176.870 0.006 0.000 0.954 131 L CA -0.356 54.670 54.840 0.309 0.000 0.852 131 L CB 1.881 44.173 42.059 0.388 0.000 1.282 131 L HN 0.481 nan 8.230 nan 0.000 0.403 132 D N 2.899 123.090 120.400 -0.349 0.000 2.144 132 D HA 0.080 4.720 4.640 -0.000 0.000 0.207 132 D C -0.023 176.206 176.300 -0.118 0.000 0.970 132 D CA 1.525 55.239 54.000 -0.476 0.000 0.853 132 D CB 0.536 40.889 40.800 -0.745 0.000 1.007 132 D HN 0.662 nan 8.370 nan 0.000 0.469 133 K N -1.896 118.490 120.400 -0.023 0.000 2.617 133 K HA 0.404 4.724 4.320 -0.000 0.000 0.293 133 K C -1.405 175.293 176.600 0.164 0.000 1.034 133 K CA -0.976 55.322 56.287 0.019 0.000 0.884 133 K CB 1.060 33.511 32.500 -0.082 0.000 1.541 133 K HN 0.062 nan 8.250 nan 0.000 0.409 134 F N -1.628 118.287 119.950 -0.058 0.000 2.643 134 F HA 0.753 5.280 4.527 0.000 0.000 0.314 134 F C -1.390 174.353 175.800 -0.095 0.000 1.096 134 F CA -0.755 57.205 58.000 -0.067 0.000 0.953 134 F CB 2.403 41.381 39.000 -0.037 0.000 1.345 134 F HN 0.442 nan 8.300 nan 0.000 0.468 135 T N 2.724 117.287 114.554 0.014 0.000 2.893 135 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 135 T C -1.089 173.623 174.700 0.020 0.000 1.027 135 T CA -0.588 61.476 62.100 -0.059 0.000 0.988 135 T CB 1.773 70.608 68.868 -0.054 0.000 1.043 135 T HN 0.632 nan 8.240 nan 0.000 0.461 136 L N 2.272 123.513 121.223 0.030 0.000 2.325 136 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 136 L C -0.157 176.840 176.870 0.212 0.000 1.004 136 L CA -0.613 54.287 54.840 0.100 0.000 0.823 136 L CB 1.841 43.919 42.059 0.031 0.000 1.236 136 L HN 0.565 nan 8.230 nan 0.000 0.415 137 S N 3.911 119.727 115.700 0.194 0.000 2.552 137 S HA 0.369 4.839 4.470 -0.000 0.000 0.314 137 S C -0.374 174.166 174.600 -0.100 0.000 1.099 137 S CA -0.845 57.405 58.200 0.082 0.000 1.070 137 S CB 1.325 64.523 63.200 -0.002 0.000 0.998 137 S HN 0.907 nan 8.310 nan 0.000 0.474 138 N N 0.000 118.557 118.700 -0.238 0.000 1.763 138 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 138 N CA 0.000 52.733 53.050 -0.528 0.000 0.885 138 N CB 0.000 38.336 38.487 -0.252 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667