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 1xct_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KVLIYWASTR ESGVPDRFTG RGSGTDFTLT ISSVQAEDQA VYYcKQAYIP DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N 0.755 121.369 120.570 0.074 0.000 2.815 2 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 2 I C 0.352 176.501 176.117 0.053 0.000 1.209 2 I CA 0.227 61.572 61.300 0.074 0.000 1.431 2 I CB 0.579 38.639 38.000 0.099 0.000 1.351 2 I HN -0.055 nan 8.210 nan 0.000 0.585 3 V N 7.014 126.959 119.914 0.050 0.000 2.513 3 V HA 0.395 4.515 4.120 -0.000 0.000 0.299 3 V C 0.119 176.243 176.094 0.050 0.000 1.035 3 V CA -0.792 61.537 62.300 0.049 0.000 0.889 3 V CB 1.767 33.620 31.823 0.050 0.000 0.988 3 V HN 0.531 nan 8.190 nan 0.000 0.440 4 M N 3.129 122.761 119.600 0.053 0.000 2.205 4 M HA 0.450 4.930 4.480 -0.000 0.000 0.344 4 M C -0.274 176.073 176.300 0.079 0.000 1.085 4 M CA -0.239 55.095 55.300 0.056 0.000 1.001 4 M CB 1.165 33.786 32.600 0.035 0.000 1.626 4 M HN 0.533 nan 8.290 nan 0.000 0.442 5 S N 3.563 119.315 115.700 0.086 0.000 2.577 5 S HA 0.411 4.880 4.470 -0.000 0.000 0.294 5 S C -0.097 174.572 174.600 0.116 0.000 1.161 5 S CA -0.706 57.551 58.200 0.095 0.000 1.143 5 S CB 0.765 64.014 63.200 0.083 0.000 0.991 5 S HN 0.548 nan 8.310 nan 0.000 0.475 6 Q N 1.969 121.846 119.800 0.129 0.000 2.299 6 Q HA 0.620 4.959 4.340 -0.000 0.000 0.246 6 Q C -0.250 175.830 176.000 0.134 0.000 0.935 6 Q CA -0.414 55.485 55.803 0.160 0.000 0.887 6 Q CB 1.206 30.052 28.738 0.179 0.000 1.223 6 Q HN 0.741 nan 8.270 nan 0.000 0.439 7 S N 0.682 116.466 115.700 0.140 0.000 2.548 7 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 7 S C -2.903 171.751 174.600 0.089 0.000 1.150 7 S CA -1.361 56.899 58.200 0.100 0.000 0.907 7 S CB 1.544 64.795 63.200 0.084 0.000 1.108 7 S HN 0.266 nan 8.310 nan 0.000 0.459 8 P HA 0.430 nan 4.420 nan 0.000 0.288 8 P C 0.554 177.892 177.300 0.064 0.000 1.291 8 P CA -0.550 62.583 63.100 0.055 0.000 0.766 8 P CB 0.361 32.084 31.700 0.039 0.000 1.242 9 S N -2.104 113.629 115.700 0.055 0.000 2.421 9 S HA 0.079 4.548 4.470 -0.000 0.000 0.224 9 S C 0.908 175.537 174.600 0.049 0.000 1.035 9 S CA 0.574 58.808 58.200 0.055 0.000 0.953 9 S CB -0.162 63.067 63.200 0.049 0.000 0.810 9 S HN 0.580 nan 8.310 nan 0.000 0.497 10 S N -0.176 115.551 115.700 0.045 0.000 2.595 10 S HA 0.759 5.229 4.470 -0.000 0.000 0.281 10 S C -1.734 172.890 174.600 0.040 0.000 1.117 10 S CA -0.735 57.492 58.200 0.045 0.000 0.873 10 S CB 1.483 64.708 63.200 0.042 0.000 1.108 10 S HN 0.270 nan 8.310 nan 0.000 0.477 11 L N 2.548 123.796 121.223 0.042 0.000 2.737 11 L HA 0.604 4.944 4.340 -0.000 0.000 0.261 11 L C -0.758 176.135 176.870 0.038 0.000 0.949 11 L CA -0.468 54.390 54.840 0.030 0.000 0.952 11 L CB 1.388 43.453 42.059 0.010 0.000 1.337 11 L HN 0.917 nan 8.230 nan 0.000 0.430 12 A N 4.644 127.491 122.820 0.045 0.000 2.269 12 A HA 0.659 4.979 4.320 -0.000 0.000 0.302 12 A C -0.176 177.432 177.584 0.040 0.000 1.266 12 A CA -0.169 51.904 52.037 0.061 0.000 0.894 12 A CB 0.842 19.892 19.000 0.082 0.000 1.147 12 A HN 0.646 nan 8.150 nan 0.000 0.537 13 V N 0.437 120.369 119.914 0.030 0.000 3.271 13 V HA 0.965 5.085 4.120 -0.000 0.000 0.305 13 V C 0.050 176.145 176.094 0.002 0.000 1.303 13 V CA -0.504 61.798 62.300 0.005 0.000 1.038 13 V CB 1.415 33.225 31.823 -0.022 0.000 1.197 13 V HN 0.764 nan 8.190 nan 0.000 0.478 14 S N -0.640 115.047 115.700 -0.020 0.000 2.618 14 S HA 0.841 5.311 4.470 -0.000 0.000 0.277 14 S C -0.151 174.421 174.600 -0.046 0.000 1.138 14 S CA -0.115 58.065 58.200 -0.034 0.000 0.844 14 S CB 1.536 64.716 63.200 -0.033 0.000 1.127 14 S HN 1.629 nan 8.310 nan 0.000 0.474 15 A N 0.427 123.214 122.820 -0.054 0.000 2.555 15 A HA 0.460 4.780 4.320 -0.000 0.000 0.233 15 A C 1.635 179.187 177.584 -0.054 0.000 1.060 15 A CA 0.868 52.872 52.037 -0.055 0.000 0.759 15 A CB -1.203 17.763 19.000 -0.057 0.000 0.995 15 A HN 2.042 nan 8.150 nan 0.000 0.506 16 G N 0.857 109.622 108.800 -0.058 0.000 2.530 16 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.247 16 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.247 16 G C 0.390 175.253 174.900 -0.062 0.000 1.067 16 G CA 0.994 46.059 45.100 -0.058 0.000 0.650 16 G HN 0.996 nan 8.290 nan 0.000 0.531 17 E N 0.804 120.969 120.200 -0.059 0.000 2.442 17 E HA 0.327 4.677 4.350 -0.000 0.000 0.260 17 E C 0.583 177.138 176.600 -0.076 0.000 1.148 17 E CA 0.275 56.640 56.400 -0.058 0.000 0.976 17 E CB 0.380 30.051 29.700 -0.048 0.000 0.967 17 E HN 0.438 nan 8.360 nan 0.000 0.454 18 K N 0.885 121.242 120.400 -0.073 0.000 2.110 18 K HA 0.415 4.735 4.320 -0.000 0.000 0.263 18 K C -1.441 175.103 176.600 -0.093 0.000 0.975 18 K CA -0.541 55.693 56.287 -0.089 0.000 0.895 18 K CB 1.493 33.947 32.500 -0.076 0.000 1.060 18 K HN 0.223 nan 8.250 nan 0.000 0.448 19 V N 2.578 122.420 119.914 -0.121 0.000 2.686 19 V HA 0.424 4.543 4.120 -0.000 0.000 0.306 19 V C -1.442 174.564 176.094 -0.145 0.000 1.065 19 V CA -0.317 61.908 62.300 -0.124 0.000 0.894 19 V CB 2.127 33.864 31.823 -0.143 0.000 1.004 19 V HN 0.954 nan 8.190 nan 0.000 0.424 20 T N 7.872 122.355 114.554 -0.119 0.000 2.881 20 T HA 0.647 4.997 4.350 -0.000 0.000 0.291 20 T C -0.784 173.859 174.700 -0.096 0.000 0.990 20 T CA -0.415 61.612 62.100 -0.120 0.000 0.976 20 T CB 0.741 69.559 68.868 -0.082 0.000 0.970 20 T HN 0.641 nan 8.240 nan 0.000 0.438 21 M N 3.281 122.806 119.600 -0.125 0.000 2.436 21 M HA 0.512 4.992 4.480 -0.000 0.000 0.331 21 M C 0.035 176.371 176.300 0.059 0.000 1.135 21 M CA -0.744 54.537 55.300 -0.032 0.000 0.987 21 M CB 2.197 34.775 32.600 -0.037 0.000 1.687 21 M HN 0.537 nan 8.290 nan 0.000 0.445 22 S N 1.068 116.862 115.700 0.158 0.000 2.578 22 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 22 S C -1.549 173.260 174.600 0.349 0.000 1.091 22 S CA -0.587 57.753 58.200 0.233 0.000 1.032 22 S CB 1.480 64.764 63.200 0.140 0.000 1.064 22 S HN 0.898 nan 8.310 nan 0.000 0.508 23 c N 5.278 124.120 118.600 0.403 0.000 2.705 23 c HA 0.660 5.230 4.570 -0.000 0.000 0.369 23 c C -1.204 173.060 174.090 0.290 0.000 1.069 23 c CA -0.714 55.804 56.329 0.315 0.000 1.260 23 c CB 0.344 42.998 42.510 0.241 0.000 1.764 23 c HN 0.987 nan 8.230 nan 0.000 0.469 24 K N 4.295 124.812 120.400 0.194 0.000 2.323 24 K HA 0.631 4.951 4.320 -0.000 0.000 0.259 24 K C -0.119 176.562 176.600 0.135 0.000 0.947 24 K CA 0.057 56.448 56.287 0.173 0.000 0.819 24 K CB 1.672 34.241 32.500 0.115 0.000 1.109 24 K HN 0.889 nan 8.250 nan 0.000 0.429 25 S N 2.194 117.985 115.700 0.152 0.000 2.499 25 S HA 0.036 4.506 4.470 -0.000 0.000 0.279 25 S C 0.860 175.503 174.600 0.071 0.000 1.219 25 S CA -0.502 57.756 58.200 0.096 0.000 1.062 25 S CB 1.650 64.907 63.200 0.094 0.000 0.978 25 S HN 0.627 nan 8.310 nan 0.000 0.489 26 S N 1.909 117.643 115.700 0.058 0.000 2.641 26 S HA 0.027 4.497 4.470 -0.000 0.000 0.239 26 S C 0.394 175.022 174.600 0.046 0.000 0.972 26 S CA 0.540 58.770 58.200 0.050 0.000 0.954 26 S CB -0.799 62.431 63.200 0.049 0.000 0.767 26 S HN 0.831 nan 8.310 nan 0.000 0.539 27 Q N 0.055 119.880 119.800 0.042 0.000 2.721 27 Q HA 0.225 4.565 4.340 -0.000 0.000 0.282 27 Q C -0.813 175.183 176.000 -0.008 0.000 0.932 27 Q CA -0.419 55.404 55.803 0.033 0.000 0.816 27 Q CB 1.337 30.113 28.738 0.063 0.000 1.506 27 Q HN 0.392 nan 8.270 nan 0.000 0.399 28 S N 1.021 116.711 115.700 -0.017 0.000 2.536 28 S HA -0.026 4.444 4.470 -0.000 0.000 0.294 28 S C 0.455 174.904 174.600 -0.253 0.000 1.289 28 S CA 0.414 58.571 58.200 -0.071 0.000 1.035 28 S CB 0.132 63.318 63.200 -0.024 0.000 0.783 28 S HN 0.571 nan 8.310 nan 0.000 0.497 29 L N 0.843 121.933 121.223 -0.222 0.000 3.573 29 L HA 0.352 4.692 4.340 -0.000 0.000 0.335 29 L C -0.689 176.081 176.870 -0.168 0.000 1.321 29 L CA -0.293 54.345 54.840 -0.336 0.000 1.009 29 L CB 0.674 42.692 42.059 -0.069 0.000 1.417 29 L HN 0.639 nan 8.230 nan 0.000 0.619 30 L N 0.400 121.554 121.223 -0.116 0.000 2.318 30 L HA 0.459 4.798 4.340 -0.000 0.000 0.277 30 L C -0.756 176.103 176.870 -0.019 0.000 1.008 30 L CA 0.178 54.980 54.840 -0.063 0.000 0.846 30 L CB 1.030 43.061 42.059 -0.047 0.000 1.220 30 L HN 0.066 nan 8.230 nan 0.000 0.423 31 N N 3.611 122.306 118.700 -0.008 0.000 2.626 31 N HA 0.309 5.048 4.740 -0.000 0.000 0.242 31 N C -0.427 175.086 175.510 0.004 0.000 1.005 31 N CA -0.523 52.557 53.050 0.050 0.000 0.905 31 N CB 1.073 39.646 38.487 0.144 0.000 1.128 31 N HN 0.631 nan 8.380 nan 0.000 0.512 32 S N 1.282 116.983 115.700 0.002 0.000 2.540 32 S HA -0.137 4.333 4.470 -0.000 0.000 0.272 32 S C 1.376 175.975 174.600 -0.003 0.000 1.357 32 S CA 0.598 58.791 58.200 -0.011 0.000 1.011 32 S CB 0.517 63.714 63.200 -0.004 0.000 0.852 32 S HN 1.011 nan 8.310 nan 0.000 0.535 33 R N -1.465 119.029 120.500 -0.010 0.000 2.707 33 R HA -0.244 4.096 4.340 -0.000 0.000 0.241 33 R C 1.087 177.383 176.300 -0.007 0.000 0.746 33 R CA 2.197 58.297 56.100 -0.000 0.000 1.713 33 R CB -2.782 27.527 30.300 0.017 0.000 1.214 33 R HN 0.705 nan 8.270 nan 0.000 0.559 34 T N -3.220 111.323 114.554 -0.019 0.000 3.018 34 T HA 0.381 4.731 4.350 -0.000 0.000 0.246 34 T C 1.199 175.831 174.700 -0.114 0.000 1.026 34 T CA 0.466 62.541 62.100 -0.042 0.000 1.081 34 T CB 0.055 68.906 68.868 -0.028 0.000 0.970 34 T HN 0.534 nan 8.240 nan 0.000 0.475 35 R N -0.085 120.353 120.500 -0.105 0.000 3.793 35 R HA -0.201 4.138 4.340 -0.000 0.000 0.318 35 R C 0.482 176.676 176.300 -0.177 0.000 0.729 35 R CA 1.870 57.899 56.100 -0.119 0.000 1.731 35 R CB -1.754 28.482 30.300 -0.108 0.000 1.879 35 R HN 0.348 nan 8.270 nan 0.000 0.498 36 K N 0.997 121.237 120.400 -0.266 0.000 2.443 36 K HA -0.050 4.270 4.320 -0.000 0.000 0.268 36 K C 1.039 177.459 176.600 -0.301 0.000 0.971 36 K CA 1.116 57.199 56.287 -0.340 0.000 0.902 36 K CB 0.149 32.375 32.500 -0.458 0.000 0.950 36 K HN 0.204 nan 8.250 nan 0.000 0.525 37 N N 0.503 119.121 118.700 -0.136 0.000 2.454 37 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 37 N C -0.507 175.060 175.510 0.096 0.000 1.049 37 N CA 0.285 53.352 53.050 0.028 0.000 0.887 37 N CB 0.192 38.845 38.487 0.277 0.000 1.095 37 N HN 0.575 nan 8.380 nan 0.000 0.446 38 Y N 1.022 121.434 120.300 0.186 0.000 2.987 38 Y HA -0.184 4.366 4.550 -0.000 0.000 0.177 38 Y C -0.479 175.399 175.900 -0.037 0.000 1.560 38 Y CA -0.383 57.802 58.100 0.141 0.000 0.893 38 Y CB -0.934 37.621 38.460 0.159 0.000 1.372 38 Y HN 0.132 nan 8.280 nan 0.000 0.397 39 L N 1.154 122.396 121.223 0.032 0.000 2.493 39 L HA 0.900 5.240 4.340 -0.000 0.000 0.265 39 L C -1.092 175.645 176.870 -0.221 0.000 0.954 39 L CA -0.026 54.641 54.840 -0.289 0.000 0.844 39 L CB 1.875 43.437 42.059 -0.829 0.000 1.302 39 L HN 0.210 nan 8.230 nan 0.000 0.405 40 A N 3.860 126.495 122.820 -0.308 0.000 2.430 40 A HA 0.881 5.201 4.320 -0.000 0.000 0.300 40 A C -2.276 174.964 177.584 -0.575 0.000 1.124 40 A CA -0.512 51.339 52.037 -0.310 0.000 0.766 40 A CB 1.295 20.087 19.000 -0.345 0.000 1.328 40 A HN 0.695 nan 8.150 nan 0.000 0.424 41 W N 0.159 121.272 121.300 -0.312 0.000 2.538 41 W HA 0.636 5.296 4.660 -0.000 0.000 0.322 41 W C -1.443 174.902 176.519 -0.291 0.000 1.028 41 W CA 0.089 57.351 57.345 -0.139 0.000 1.228 41 W CB 1.226 30.694 29.460 0.013 0.000 1.356 41 W HN 0.537 nan 8.180 nan 0.000 0.452 42 Y N 2.085 122.567 120.300 0.303 0.000 2.341 42 Y HA 0.320 4.870 4.550 -0.000 0.000 0.338 42 Y C 0.345 176.336 175.900 0.153 0.000 0.965 42 Y CA -1.190 57.029 58.100 0.199 0.000 1.108 42 Y CB 1.624 40.197 38.460 0.188 0.000 1.180 42 Y HN 0.266 nan 8.280 nan 0.000 0.458 43 Q N 3.597 123.456 119.800 0.098 0.000 2.241 43 Q HA 0.272 4.612 4.340 -0.000 0.000 0.254 43 Q C -1.255 174.689 176.000 -0.093 0.000 0.917 43 Q CA -0.689 54.975 55.803 -0.232 0.000 0.919 43 Q CB 1.690 30.178 28.738 -0.416 0.000 1.237 43 Q HN 0.843 nan 8.270 nan 0.000 0.434 44 Q N 4.019 123.745 119.800 -0.124 0.000 2.490 44 Q HA 0.289 4.629 4.340 -0.000 0.000 0.255 44 Q C -1.235 174.735 176.000 -0.050 0.000 0.997 44 Q CA -0.365 55.429 55.803 -0.014 0.000 0.709 44 Q CB 1.061 29.878 28.738 0.132 0.000 1.255 44 Q HN 0.491 nan 8.270 nan 0.000 0.486 45 K N 2.929 123.299 120.400 -0.049 0.000 2.138 45 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 45 K C -2.370 174.228 176.600 -0.003 0.000 1.015 45 K CA -1.616 54.654 56.287 -0.028 0.000 0.917 45 K CB 0.202 32.691 32.500 -0.019 0.000 1.021 45 K HN 0.404 nan 8.250 nan 0.000 0.485 46 P HA -0.194 nan 4.420 nan 0.000 0.264 46 P C 0.699 178.005 177.300 0.009 0.000 1.173 46 P CA 1.346 64.456 63.100 0.016 0.000 0.761 46 P CB 0.373 32.085 31.700 0.021 0.000 0.794 47 G N 2.137 110.943 108.800 0.010 0.000 5.359 47 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.333 47 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.333 47 G C -0.012 174.885 174.900 -0.005 0.000 1.365 47 G CA 0.279 45.380 45.100 0.003 0.000 1.008 47 G HN 0.654 nan 8.290 nan 0.000 0.816 48 Q N 1.796 121.593 119.800 -0.006 0.000 2.437 48 Q HA 0.321 4.660 4.340 -0.000 0.000 0.363 48 Q C 1.135 177.126 176.000 -0.015 0.000 1.206 48 Q CA 0.628 56.424 55.803 -0.011 0.000 1.070 48 Q CB 0.233 28.965 28.738 -0.010 0.000 1.208 48 Q HN 0.996 nan 8.270 nan 0.000 0.423 49 S N 1.803 117.489 115.700 -0.024 0.000 2.655 49 S HA 0.463 4.933 4.470 -0.000 0.000 0.265 49 S C -2.287 172.298 174.600 -0.025 0.000 1.240 49 S CA -1.390 56.787 58.200 -0.038 0.000 0.986 49 S CB 0.598 63.768 63.200 -0.051 0.000 0.985 49 S HN 0.313 nan 8.310 nan 0.000 0.562 50 P HA 0.337 nan 4.420 nan 0.000 0.271 50 P C -0.686 176.642 177.300 0.047 0.000 1.233 50 P CA -0.288 62.818 63.100 0.010 0.000 0.789 50 P CB 0.338 32.000 31.700 -0.065 0.000 0.951 51 K N -0.118 120.366 120.400 0.140 0.000 2.532 51 K HA 0.484 4.804 4.320 -0.000 0.000 0.265 51 K C -1.358 175.395 176.600 0.256 0.000 0.948 51 K CA -1.009 55.364 56.287 0.144 0.000 0.842 51 K CB 2.405 34.930 32.500 0.043 0.000 1.392 51 K HN 0.080 nan 8.250 nan 0.000 0.436 52 V N 3.528 123.555 119.914 0.189 0.000 2.834 52 V HA 0.285 4.404 4.120 -0.000 0.000 0.301 52 V C 0.369 176.434 176.094 -0.048 0.000 1.066 52 V CA 0.164 62.467 62.300 0.006 0.000 1.052 52 V CB 0.982 32.768 31.823 -0.062 0.000 1.021 52 V HN 0.682 nan 8.190 nan 0.000 0.480 53 L N 3.939 125.115 121.223 -0.078 0.000 2.775 53 L HA 0.467 4.807 4.340 -0.000 0.000 0.175 53 L C -0.657 176.248 176.870 0.058 0.000 1.110 53 L CA 0.001 54.804 54.840 -0.060 0.000 0.862 53 L CB 0.342 42.328 42.059 -0.122 0.000 1.381 53 L HN 0.406 nan 8.230 nan 0.000 0.499 54 I N -0.290 120.352 120.570 0.119 0.000 2.608 54 I HA 0.379 4.549 4.170 -0.000 0.000 0.295 54 I C -0.853 175.395 176.117 0.218 0.000 1.049 54 I CA -0.641 60.763 61.300 0.174 0.000 1.063 54 I CB 1.832 39.963 38.000 0.219 0.000 1.248 54 I HN 0.022 nan 8.210 nan 0.000 0.424 55 Y N 1.648 121.975 120.300 0.044 0.000 2.773 55 Y HA 0.604 5.154 4.550 -0.000 0.000 0.323 55 Y C -0.677 175.402 175.900 0.299 0.000 1.183 55 Y CA -2.257 55.822 58.100 -0.033 0.000 1.144 55 Y CB -0.094 38.180 38.460 -0.311 0.000 1.340 55 Y HN 0.702 nan 8.280 nan 0.000 0.531 56 W N 0.549 122.001 121.300 0.252 0.000 8.164 56 W HA -0.009 4.651 4.660 -0.000 0.000 0.422 56 W C 0.351 176.922 176.519 0.086 0.000 1.728 56 W CA 1.484 58.964 57.345 0.225 0.000 1.296 56 W CB -2.346 27.336 29.460 0.369 0.000 2.964 56 W HN 1.675 nan 8.180 nan 0.000 1.717 57 A N -1.359 121.646 122.820 0.309 0.000 4.513 57 A HA -0.116 4.203 4.320 -0.000 0.000 0.285 57 A C 0.786 178.555 177.584 0.308 0.000 2.175 57 A CA 2.412 54.647 52.037 0.328 0.000 0.750 57 A CB -2.300 16.874 19.000 0.291 0.000 1.185 57 A HN 2.252 nan 8.150 nan 0.000 0.384 58 S N -0.994 114.828 115.700 0.202 0.000 2.532 58 S HA 0.774 5.244 4.470 -0.000 0.000 0.299 58 S C -0.123 174.509 174.600 0.052 0.000 1.105 58 S CA 0.983 59.257 58.200 0.123 0.000 1.018 58 S CB 1.974 65.225 63.200 0.084 0.000 1.021 58 S HN 2.439 nan 8.310 nan 0.000 0.483 59 T N 0.705 115.262 114.554 0.006 0.000 3.945 59 T HA 0.215 4.565 4.350 -0.000 0.000 0.307 59 T C -0.342 174.332 174.700 -0.043 0.000 0.891 59 T CA 0.478 62.546 62.100 -0.053 0.000 1.223 59 T CB -0.634 68.121 68.868 -0.188 0.000 1.008 59 T HN 1.119 nan 8.240 nan 0.000 0.465 60 R N 2.113 122.579 120.500 -0.058 0.000 2.233 60 R HA -0.103 4.237 4.340 -0.000 0.000 0.355 60 R C -0.316 176.045 176.300 0.102 0.000 1.099 60 R CA 0.853 56.982 56.100 0.048 0.000 0.867 60 R CB -1.241 29.098 30.300 0.065 0.000 2.603 60 R HN 0.835 nan 8.270 nan 0.000 0.487 61 E N 2.244 122.579 120.200 0.225 0.000 2.405 61 E HA 0.313 4.663 4.350 -0.000 0.000 0.253 61 E C -0.106 176.573 176.600 0.131 0.000 1.257 61 E CA -0.355 56.196 56.400 0.250 0.000 0.960 61 E CB 0.554 30.455 29.700 0.335 0.000 1.077 61 E HN 0.419 nan 8.360 nan 0.000 0.512 62 S N -0.436 115.325 115.700 0.102 0.000 2.553 62 S HA 0.242 4.712 4.470 -0.000 0.000 0.293 62 S C 1.075 175.706 174.600 0.052 0.000 1.296 62 S CA 0.934 59.174 58.200 0.067 0.000 1.046 62 S CB -0.676 62.554 63.200 0.050 0.000 0.810 62 S HN 1.132 nan 8.310 nan 0.000 0.505 63 G N 2.924 111.752 108.800 0.047 0.000 3.586 63 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.212 63 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.212 63 G C 0.154 175.083 174.900 0.049 0.000 1.411 63 G CA -0.140 44.983 45.100 0.039 0.000 0.898 63 G HN 1.682 nan 8.290 nan 0.000 0.575 64 V N 4.632 124.569 119.914 0.038 0.000 2.539 64 V HA 0.320 4.440 4.120 -0.000 0.000 0.300 64 V C -0.204 175.973 176.094 0.138 0.000 1.019 64 V CA -0.100 62.226 62.300 0.043 0.000 1.160 64 V CB 0.170 31.990 31.823 -0.004 0.000 0.901 64 V HN 0.635 nan 8.190 nan 0.000 0.481 65 P HA 0.196 nan 4.420 nan 0.000 0.312 65 P C 0.099 177.516 177.300 0.195 0.000 1.307 65 P CA -0.134 63.087 63.100 0.202 0.000 0.738 65 P CB 0.937 32.762 31.700 0.209 0.000 1.422 66 D N -1.307 119.158 120.400 0.109 0.000 2.162 66 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 66 D C 2.110 178.417 176.300 0.011 0.000 0.964 66 D CA 0.975 55.010 54.000 0.059 0.000 0.847 66 D CB -0.596 40.216 40.800 0.021 0.000 0.988 66 D HN 0.419 nan 8.370 nan 0.000 0.480 67 R N 0.592 121.045 120.500 -0.079 0.000 2.178 67 R HA -0.188 4.152 4.340 -0.000 0.000 0.257 67 R C 0.080 176.186 176.300 -0.324 0.000 1.163 67 R CA 0.865 56.810 56.100 -0.258 0.000 0.981 67 R CB -1.178 28.861 30.300 -0.436 0.000 0.878 67 R HN 0.114 nan 8.270 nan 0.000 0.454 68 F N 1.411 121.347 119.950 -0.023 0.000 2.412 68 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 68 F C 0.216 175.978 175.800 -0.063 0.000 1.102 68 F CA -0.025 57.948 58.000 -0.045 0.000 1.196 68 F CB 1.711 40.712 39.000 0.001 0.000 1.144 68 F HN -0.140 nan 8.300 nan 0.000 0.541 69 T N 1.827 116.413 114.554 0.053 0.000 3.071 69 T HA 0.520 4.870 4.350 -0.000 0.000 0.311 69 T C -0.112 174.540 174.700 -0.080 0.000 1.042 69 T CA -0.939 61.155 62.100 -0.010 0.000 1.028 69 T CB 1.484 70.329 68.868 -0.039 0.000 1.068 69 T HN 0.850 nan 8.240 nan 0.000 0.451 70 G N 2.421 111.194 108.800 -0.044 0.000 2.367 70 G HA2 0.748 4.708 3.960 -0.000 0.000 0.314 70 G HA3 0.748 4.708 3.960 -0.000 0.000 0.314 70 G C -0.612 174.310 174.900 0.036 0.000 1.130 70 G CA -0.595 44.478 45.100 -0.046 0.000 0.864 70 G HN 0.628 nan 8.290 nan 0.000 0.486 71 R N 0.070 120.624 120.500 0.089 0.000 2.781 71 R HA 0.786 5.126 4.340 -0.000 0.000 0.269 71 R C -0.071 176.345 176.300 0.194 0.000 1.025 71 R CA -0.090 56.071 56.100 0.102 0.000 0.914 71 R CB 2.237 32.545 30.300 0.013 0.000 1.236 71 R HN 1.410 nan 8.270 nan 0.000 0.465 72 G N 0.111 108.919 108.800 0.012 0.000 2.525 72 G HA2 0.207 4.167 3.960 -0.000 0.000 0.685 72 G HA3 0.207 4.167 3.960 -0.000 0.000 0.685 72 G C -1.135 173.490 174.900 -0.460 0.000 1.290 72 G CA -0.194 44.730 45.100 -0.293 0.000 0.915 72 G HN 0.681 nan 8.290 nan 0.000 0.548 73 S N -1.767 113.383 115.700 -0.917 0.000 2.683 73 S HA 0.659 5.129 4.470 -0.000 0.000 0.278 73 S C 1.164 175.494 174.600 -0.449 0.000 1.059 73 S CA 1.345 59.227 58.200 -0.529 0.000 0.847 73 S CB 0.700 63.794 63.200 -0.177 0.000 1.078 73 S HN 3.085 nan 8.310 nan 0.000 0.456 74 G N 2.290 110.993 108.800 -0.162 0.000 4.754 74 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.222 74 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.222 74 G C 1.081 175.949 174.900 -0.053 0.000 1.377 74 G CA 1.868 46.911 45.100 -0.096 0.000 0.942 74 G HN 1.889 nan 8.290 nan 0.000 0.671 75 T N -1.085 113.383 114.554 -0.143 0.000 3.236 75 T HA 0.293 4.643 4.350 -0.000 0.000 0.265 75 T C -0.585 174.096 174.700 -0.031 0.000 0.912 75 T CA 1.221 63.310 62.100 -0.018 0.000 0.946 75 T CB 0.376 69.234 68.868 -0.016 0.000 1.241 75 T HN 0.322 nan 8.240 nan 0.000 0.513 76 D N 0.991 121.250 120.400 -0.234 0.000 2.193 76 D HA 0.613 5.253 4.640 -0.000 0.000 0.244 76 D C -1.080 174.984 176.300 -0.393 0.000 1.064 76 D CA -0.005 53.905 54.000 -0.150 0.000 0.845 76 D CB 1.045 41.792 40.800 -0.090 0.000 1.148 76 D HN 0.306 nan 8.370 nan 0.000 0.464 77 F N 0.056 120.094 119.950 0.146 0.000 2.603 77 F HA 0.572 5.099 4.527 -0.000 0.000 0.317 77 F C 0.518 176.495 175.800 0.295 0.000 1.066 77 F CA -0.696 57.447 58.000 0.240 0.000 0.941 77 F CB 2.302 41.518 39.000 0.360 0.000 1.291 77 F HN 0.127 nan 8.300 nan 0.000 0.472 78 T N -0.016 114.785 114.554 0.412 0.000 2.868 78 T HA 0.712 5.062 4.350 -0.000 0.000 0.306 78 T C -2.001 172.515 174.700 -0.307 0.000 1.224 78 T CA -0.781 61.391 62.100 0.120 0.000 1.012 78 T CB 1.908 70.793 68.868 0.030 0.000 1.221 78 T HN 0.537 nan 8.240 nan 0.000 0.499 79 L N 1.575 122.416 121.223 -0.636 0.000 2.349 79 L HA 0.768 5.108 4.340 -0.000 0.000 0.278 79 L C -0.749 175.868 176.870 -0.422 0.000 0.996 79 L CA -0.028 54.292 54.840 -0.867 0.000 0.825 79 L CB 1.747 42.932 42.059 -1.457 0.000 1.243 79 L HN 1.020 nan 8.230 nan 0.000 0.412 80 T N 6.203 120.582 114.554 -0.292 0.000 2.824 80 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 80 T C -0.293 174.289 174.700 -0.197 0.000 0.993 80 T CA -0.215 61.762 62.100 -0.206 0.000 0.967 80 T CB 1.205 69.985 68.868 -0.148 0.000 0.960 80 T HN 0.417 nan 8.240 nan 0.000 0.441 81 I N 1.893 122.322 120.570 -0.235 0.000 2.404 81 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 81 I C 1.157 177.132 176.117 -0.237 0.000 0.992 81 I CA -0.471 60.634 61.300 -0.324 0.000 1.149 81 I CB 2.027 39.780 38.000 -0.412 0.000 1.315 81 I HN 0.619 nan 8.210 nan 0.000 0.446 82 S N 2.463 118.027 115.700 -0.227 0.000 2.406 82 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 82 S C 0.615 175.130 174.600 -0.142 0.000 1.020 82 S CA 0.841 58.949 58.200 -0.154 0.000 0.965 82 S CB 0.050 63.175 63.200 -0.126 0.000 0.798 82 S HN 0.677 nan 8.310 nan 0.000 0.488 83 S N 1.411 117.006 115.700 -0.175 0.000 2.413 83 S HA 0.248 4.718 4.470 -0.000 0.000 0.170 83 S C -0.512 173.997 174.600 -0.152 0.000 1.294 83 S CA -0.705 57.414 58.200 -0.136 0.000 1.201 83 S CB 1.107 64.245 63.200 -0.104 0.000 1.328 83 S HN 0.218 nan 8.310 nan 0.000 0.418 84 V N 2.233 122.059 119.914 -0.147 0.000 2.583 84 V HA 0.035 4.155 4.120 -0.000 0.000 0.302 84 V C 0.408 176.455 176.094 -0.079 0.000 1.033 84 V CA 0.259 62.486 62.300 -0.123 0.000 1.194 84 V CB -0.316 31.454 31.823 -0.088 0.000 0.879 84 V HN 0.689 nan 8.190 nan 0.000 0.482 85 Q N 3.021 122.786 119.800 -0.058 0.000 2.266 85 Q HA 0.605 4.945 4.340 -0.000 0.000 0.261 85 Q C 1.360 177.358 176.000 -0.003 0.000 0.985 85 Q CA -0.261 55.524 55.803 -0.030 0.000 0.873 85 Q CB 2.139 30.865 28.738 -0.020 0.000 1.306 85 Q HN 0.817 nan 8.270 nan 0.000 0.447 86 A N 2.196 125.008 122.820 -0.014 0.000 1.940 86 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 86 A C 1.483 179.074 177.584 0.012 0.000 1.190 86 A CA 2.334 54.362 52.037 -0.014 0.000 0.647 86 A CB -0.624 18.356 19.000 -0.033 0.000 0.821 86 A HN 0.872 nan 8.150 nan 0.000 0.457 87 E N -0.872 119.343 120.200 0.024 0.000 2.405 87 E HA -0.017 4.332 4.350 -0.000 0.000 0.194 87 E C -0.225 176.436 176.600 0.101 0.000 1.149 87 E CA 0.703 57.132 56.400 0.048 0.000 0.933 87 E CB -0.091 29.635 29.700 0.045 0.000 1.028 87 E HN 0.452 nan 8.360 nan 0.000 0.487 88 D N 0.530 121.004 120.400 0.124 0.000 2.469 88 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 88 D C -0.243 176.213 176.300 0.260 0.000 1.135 88 D CA 0.002 54.148 54.000 0.243 0.000 0.834 88 D CB 0.333 41.263 40.800 0.217 0.000 1.009 88 D HN 0.260 nan 8.370 nan 0.000 0.507 89 Q N 0.900 120.789 119.800 0.147 0.000 2.244 89 Q HA 0.411 4.751 4.340 -0.000 0.000 0.278 89 Q C -0.083 175.985 176.000 0.112 0.000 1.093 89 Q CA 0.223 56.105 55.803 0.132 0.000 0.916 89 Q CB 0.948 29.722 28.738 0.059 0.000 1.159 89 Q HN 0.146 nan 8.270 nan 0.000 0.384 90 A N 2.195 125.107 122.820 0.154 0.000 2.775 90 A HA 0.592 4.912 4.320 -0.000 0.000 0.305 90 A C -1.656 175.957 177.584 0.049 0.000 1.082 90 A CA -0.624 51.424 52.037 0.018 0.000 0.591 90 A CB 0.892 19.788 19.000 -0.175 0.000 1.472 90 A HN 0.338 nan 8.150 nan 0.000 0.636 91 V N 0.903 120.745 119.914 -0.120 0.000 2.483 91 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 91 V C -1.610 174.306 176.094 -0.297 0.000 1.027 91 V CA -0.337 61.880 62.300 -0.138 0.000 0.855 91 V CB 1.034 32.708 31.823 -0.249 0.000 0.995 91 V HN 0.647 nan 8.190 nan 0.000 0.424 92 Y N 4.288 124.495 120.300 -0.155 0.000 2.361 92 Y HA 0.712 5.262 4.550 -0.000 0.000 0.332 92 Y C -0.397 175.474 175.900 -0.048 0.000 1.101 92 Y CA -1.045 57.084 58.100 0.047 0.000 1.137 92 Y CB 1.259 39.858 38.460 0.232 0.000 1.207 92 Y HN 0.533 nan 8.280 nan 0.000 0.463 93 Y N 0.735 121.276 120.300 0.401 0.000 2.477 93 Y HA 0.539 5.088 4.550 -0.000 0.000 0.347 93 Y C -0.342 175.626 175.900 0.115 0.000 0.981 93 Y CA -1.524 56.743 58.100 0.278 0.000 1.033 93 Y CB 1.501 40.133 38.460 0.286 0.000 1.245 93 Y HN 0.724 nan 8.280 nan 0.000 0.455 94 c N 1.453 120.026 118.600 -0.046 0.000 2.350 94 c HA 0.718 5.288 4.570 -0.000 0.000 0.348 94 c C -0.442 173.507 174.090 -0.236 0.000 1.260 94 c CA -1.102 54.865 56.329 -0.604 0.000 1.966 94 c CB 0.785 42.651 42.510 -1.073 0.000 2.380 94 c HN 0.716 nan 8.230 nan 0.000 0.535 95 K N 2.838 123.066 120.400 -0.287 0.000 2.394 95 K HA 0.248 4.568 4.320 -0.000 0.000 0.260 95 K C -0.703 175.711 176.600 -0.310 0.000 0.967 95 K CA 0.090 56.180 56.287 -0.328 0.000 0.855 95 K CB 1.545 33.982 32.500 -0.105 0.000 1.101 95 K HN 0.953 nan 8.250 nan 0.000 0.433 96 Q N 3.348 122.973 119.800 -0.291 0.000 2.377 96 Q HA 0.276 4.616 4.340 -0.000 0.000 0.249 96 Q C -1.304 174.634 176.000 -0.103 0.000 1.005 96 Q CA -0.219 55.476 55.803 -0.179 0.000 0.912 96 Q CB 1.005 29.672 28.738 -0.119 0.000 1.223 96 Q HN 0.586 nan 8.270 nan 0.000 0.459 97 A N 5.829 128.633 122.820 -0.027 0.000 2.391 97 A HA 0.529 4.849 4.320 -0.000 0.000 0.316 97 A C -1.484 176.247 177.584 0.245 0.000 1.381 97 A CA -0.213 51.842 52.037 0.031 0.000 0.998 97 A CB -0.052 18.930 19.000 -0.030 0.000 1.147 97 A HN 0.744 nan 8.150 nan 0.000 0.545 98 Y N 1.152 121.448 120.300 -0.007 0.000 2.687 98 Y HA 0.379 4.929 4.550 -0.000 0.000 0.338 98 Y C -0.080 175.823 175.900 0.006 0.000 1.189 98 Y CA -0.652 57.469 58.100 0.035 0.000 1.097 98 Y CB 0.795 39.289 38.460 0.056 0.000 1.342 98 Y HN 1.478 nan 8.280 nan 0.000 0.461 99 I N 0.469 120.931 120.570 -0.180 0.000 7.482 99 I HA -0.281 3.888 4.170 -0.000 0.000 0.126 99 I C -2.140 173.940 176.117 -0.061 0.000 1.553 99 I CA 0.085 61.309 61.300 -0.127 0.000 2.371 99 I CB -0.842 37.137 38.000 -0.035 0.000 3.126 99 I HN 0.520 nan 8.210 nan 0.000 0.260 100 P HA -0.102 nan 4.420 nan 0.000 0.214 100 P C -2.057 175.227 177.300 -0.028 0.000 1.169 100 P CA 2.278 65.356 63.100 -0.038 0.000 0.908 100 P CB -1.187 30.496 31.700 -0.029 0.000 0.791 101 P HA 0.153 nan 4.420 nan 0.000 0.293 101 P C -0.394 176.893 177.300 -0.022 0.000 1.300 101 P CA 0.153 63.245 63.100 -0.013 0.000 0.792 101 P CB 0.839 32.540 31.700 0.002 0.000 0.925 102 L N 3.269 124.461 121.223 -0.052 0.000 2.418 102 L HA 0.500 4.840 4.340 -0.000 0.000 0.265 102 L C 1.056 177.841 176.870 -0.141 0.000 1.143 102 L CA 0.095 54.864 54.840 -0.119 0.000 0.809 102 L CB 1.035 42.986 42.059 -0.181 0.000 1.124 102 L HN 0.543 nan 8.230 nan 0.000 0.456 103 T N -1.862 112.543 114.554 -0.248 0.000 2.843 103 T HA 0.683 5.033 4.350 -0.000 0.000 0.302 103 T C -0.832 173.653 174.700 -0.359 0.000 1.232 103 T CA -0.751 61.249 62.100 -0.167 0.000 1.009 103 T CB 1.681 70.541 68.868 -0.014 0.000 1.254 103 T HN 0.169 nan 8.240 nan 0.000 0.504 104 F N -0.455 119.466 119.950 -0.048 0.000 2.654 104 F HA 0.847 5.374 4.527 -0.000 0.000 0.334 104 F C 0.996 176.808 175.800 0.020 0.000 1.078 104 F CA -0.936 57.044 58.000 -0.033 0.000 0.986 104 F CB 1.141 40.086 39.000 -0.092 0.000 1.362 104 F HN 1.024 nan 8.300 nan 0.000 0.498 105 G N -0.535 108.444 108.800 0.298 0.000 2.531 105 G HA2 0.488 4.448 3.960 -0.000 0.000 0.313 105 G HA3 0.488 4.448 3.960 -0.000 0.000 0.313 105 G C 0.500 175.567 174.900 0.277 0.000 1.238 105 G CA -0.320 44.913 45.100 0.221 0.000 0.994 105 G HN 0.866 nan 8.290 nan 0.000 0.493 106 A N -1.392 121.551 122.820 0.204 0.000 2.178 106 A HA 0.455 4.775 4.320 -0.000 0.000 0.218 106 A C 1.563 179.294 177.584 0.246 0.000 1.157 106 A CA 1.660 53.813 52.037 0.194 0.000 0.689 106 A CB -1.041 18.035 19.000 0.126 0.000 0.787 106 A HN 2.597 nan 8.150 nan 0.000 0.465 107 G N -2.412 106.530 108.800 0.236 0.000 2.721 107 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 107 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 107 G C -0.423 174.460 174.900 -0.028 0.000 1.236 107 G CA -0.318 44.758 45.100 -0.040 0.000 0.786 107 G HN 0.686 nan 8.290 nan 0.000 0.616 108 T N 2.364 116.904 114.554 -0.023 0.000 2.779 108 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 108 T C 0.389 175.128 174.700 0.066 0.000 0.987 108 T CA -0.553 61.581 62.100 0.057 0.000 0.966 108 T CB 1.594 70.528 68.868 0.110 0.000 0.933 108 T HN 0.687 nan 8.240 nan 0.000 0.442 109 K N 3.982 124.417 120.400 0.059 0.000 2.263 109 K HA 0.309 4.628 4.320 -0.000 0.000 0.282 109 K C -0.701 175.967 176.600 0.112 0.000 1.089 109 K CA -0.720 55.617 56.287 0.084 0.000 0.907 109 K CB 0.279 32.815 32.500 0.060 0.000 1.148 109 K HN 0.363 nan 8.250 nan 0.000 0.470 110 L N 6.069 127.401 121.223 0.182 0.000 2.312 110 L HA 0.163 4.503 4.340 -0.000 0.000 0.287 110 L C -0.627 176.326 176.870 0.138 0.000 1.091 110 L CA 0.298 55.223 54.840 0.142 0.000 0.846 110 L CB 0.268 42.421 42.059 0.157 0.000 1.219 110 L HN 0.608 nan 8.230 nan 0.000 0.439 111 E N 4.711 124.975 120.200 0.106 0.000 2.199 111 E HA 0.617 4.967 4.350 -0.000 0.000 0.269 111 E C -1.241 175.420 176.600 0.102 0.000 0.899 111 E CA -1.081 55.387 56.400 0.112 0.000 0.772 111 E CB 1.883 31.667 29.700 0.140 0.000 1.155 111 E HN 0.405 nan 8.360 nan 0.000 0.408 112 L N -0.703 120.574 121.223 0.091 0.000 2.319 112 L HA 0.612 4.952 4.340 -0.000 0.000 0.267 112 L C -0.465 176.466 176.870 0.102 0.000 1.011 112 L CA -1.143 53.740 54.840 0.072 0.000 0.818 112 L CB 1.018 43.089 42.059 0.020 0.000 1.316 112 L HN 0.447 nan 8.230 nan 0.000 0.432 113 K N 1.042 121.487 120.400 0.075 0.000 2.090 113 K HA 0.799 5.119 4.320 -0.000 0.000 0.250 113 K C -0.510 175.965 176.600 -0.209 0.000 1.004 113 K CA -0.602 55.718 56.287 0.056 0.000 0.919 113 K CB 1.067 33.627 32.500 0.100 0.000 1.045 113 K HN 0.873 nan 8.250 nan 0.000 0.471 114 R N -1.072 119.088 120.500 -0.566 0.000 2.826 114 R HA 0.579 4.919 4.340 -0.000 0.000 0.269 114 R C -1.593 174.387 176.300 -0.534 0.000 1.031 114 R CA -1.154 54.615 56.100 -0.550 0.000 0.900 114 R CB 0.574 30.526 30.300 -0.580 0.000 1.318 114 R HN 0.534 nan 8.270 nan 0.000 0.447 115 A N 1.074 123.724 122.820 -0.285 0.000 2.440 115 A HA 0.257 4.577 4.320 -0.000 0.000 0.251 115 A C -0.693 176.887 177.584 -0.008 0.000 1.089 115 A CA -0.194 51.781 52.037 -0.105 0.000 0.779 115 A CB -0.173 18.798 19.000 -0.048 0.000 1.022 115 A HN 0.588 nan 8.150 nan 0.000 0.492 116 D N 0.879 121.370 120.400 0.151 0.000 2.488 116 D HA 0.416 5.056 4.640 -0.000 0.000 0.238 116 D C 0.238 176.671 176.300 0.221 0.000 1.138 116 D CA 1.524 55.695 54.000 0.284 0.000 0.873 116 D CB 0.777 41.680 40.800 0.173 0.000 1.183 116 D HN 0.753 nan 8.370 nan 0.000 0.458 117 A N 1.251 124.268 122.820 0.328 0.000 2.414 117 A HA 0.750 5.070 4.320 -0.000 0.000 0.306 117 A C -0.306 177.506 177.584 0.380 0.000 1.054 117 A CA -0.677 51.529 52.037 0.282 0.000 0.724 117 A CB 1.510 20.658 19.000 0.247 0.000 1.267 117 A HN 0.575 nan 8.150 nan 0.000 0.418 118 A N 2.498 125.485 122.820 0.279 0.000 2.346 118 A HA 0.705 5.025 4.320 -0.000 0.000 0.252 118 A C -2.373 175.381 177.584 0.283 0.000 1.089 118 A CA -1.182 51.028 52.037 0.289 0.000 0.797 118 A CB -0.265 18.837 19.000 0.170 0.000 1.047 118 A HN 0.594 nan 8.150 nan 0.000 0.494 119 P HA 0.313 nan 4.420 nan 0.000 0.292 119 P C -0.846 176.514 177.300 0.101 0.000 1.283 119 P CA -0.123 63.050 63.100 0.122 0.000 0.835 119 P CB 1.266 32.835 31.700 -0.219 0.000 1.017 120 T N 1.734 116.369 114.554 0.135 0.000 2.767 120 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 120 T C 0.037 174.797 174.700 0.100 0.000 0.963 120 T CA -0.437 61.724 62.100 0.101 0.000 1.019 120 T CB 0.789 69.719 68.868 0.103 0.000 0.923 120 T HN 0.149 nan 8.240 nan 0.000 0.468 121 V N 3.313 123.272 119.914 0.075 0.000 2.638 121 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 121 V C -0.252 175.905 176.094 0.105 0.000 1.052 121 V CA -0.883 61.469 62.300 0.087 0.000 0.885 121 V CB 2.175 34.006 31.823 0.013 0.000 0.999 121 V HN 1.095 nan 8.190 nan 0.000 0.424 122 S N 5.338 121.161 115.700 0.205 0.000 2.513 122 S HA 0.767 5.237 4.470 -0.000 0.000 0.299 122 S C -0.889 173.843 174.600 0.219 0.000 1.087 122 S CA -0.756 57.545 58.200 0.169 0.000 1.012 122 S CB 2.385 65.729 63.200 0.240 0.000 1.044 122 S HN 0.498 nan 8.310 nan 0.000 0.485 123 I N 2.064 122.620 120.570 -0.023 0.000 2.493 123 I HA 0.610 4.780 4.170 -0.000 0.000 0.298 123 I C -1.764 174.223 176.117 -0.217 0.000 0.998 123 I CA -1.383 59.976 61.300 0.099 0.000 1.137 123 I CB 1.315 39.425 38.000 0.184 0.000 1.310 123 I HN 0.729 nan 8.210 nan 0.000 0.445 124 F N 7.084 127.031 119.950 -0.006 0.000 2.507 124 F HA 0.512 5.039 4.527 -0.000 0.000 0.328 124 F C -2.219 173.406 175.800 -0.292 0.000 1.136 124 F CA -2.294 55.611 58.000 -0.158 0.000 0.930 124 F CB 1.439 40.381 39.000 -0.096 0.000 1.166 124 F HN 0.255 nan 8.300 nan 0.000 0.436 125 P HA 0.205 nan 4.420 nan 0.000 0.272 125 P C -2.477 174.705 177.300 -0.197 0.000 1.240 125 P CA -0.956 61.828 63.100 -0.528 0.000 0.791 125 P CB 0.191 31.452 31.700 -0.731 0.000 0.978 126 P HA 0.016 nan 4.420 nan 0.000 0.270 126 P C -0.452 176.754 177.300 -0.158 0.000 1.227 126 P CA 0.184 63.110 63.100 -0.290 0.000 0.788 126 P CB 0.176 31.535 31.700 -0.568 0.000 0.926 127 S N -0.923 114.701 115.700 -0.126 0.000 2.480 127 S HA 0.214 4.684 4.470 -0.000 0.000 0.286 127 S C 1.343 175.908 174.600 -0.059 0.000 1.180 127 S CA 0.034 58.193 58.200 -0.069 0.000 1.075 127 S CB 0.873 64.040 63.200 -0.054 0.000 0.996 127 S HN 0.489 nan 8.310 nan 0.000 0.487 128 S N 1.634 117.317 115.700 -0.028 0.000 2.392 128 S HA -0.326 4.144 4.470 -0.000 0.000 0.232 128 S C 1.578 176.167 174.600 -0.019 0.000 1.041 128 S CA 1.571 59.764 58.200 -0.012 0.000 1.026 128 S CB -0.872 62.330 63.200 0.003 0.000 0.845 128 S HN 0.912 nan 8.310 nan 0.000 0.465 129 E N 1.150 121.336 120.200 -0.023 0.000 2.110 129 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 129 E C 2.377 178.956 176.600 -0.034 0.000 0.988 129 E CA 1.348 57.734 56.400 -0.024 0.000 0.804 129 E CB -0.350 29.336 29.700 -0.022 0.000 0.745 129 E HN 0.851 nan 8.360 nan 0.000 0.458 130 Q N -0.086 119.683 119.800 -0.052 0.000 2.123 130 Q HA -0.148 4.192 4.340 -0.000 0.000 0.199 130 Q C 2.150 178.110 176.000 -0.065 0.000 0.966 130 Q CA 0.850 56.613 55.803 -0.067 0.000 0.845 130 Q CB 0.031 28.711 28.738 -0.097 0.000 0.907 130 Q HN 0.300 nan 8.270 nan 0.000 0.439 131 L N 0.536 121.721 121.223 -0.064 0.000 2.131 131 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 131 L C 2.140 178.999 176.870 -0.019 0.000 1.092 131 L CA 1.775 56.589 54.840 -0.043 0.000 0.759 131 L CB -0.642 41.405 42.059 -0.020 0.000 0.903 131 L HN 0.208 nan 8.230 nan 0.000 0.435 132 T N -2.628 111.916 114.554 -0.017 0.000 3.160 132 T HA -0.065 4.284 4.350 -0.000 0.000 0.257 132 T C 1.855 176.547 174.700 -0.014 0.000 1.147 132 T CA 1.045 63.139 62.100 -0.009 0.000 1.064 132 T CB -0.050 68.813 68.868 -0.007 0.000 0.949 132 T HN 0.212 nan 8.240 nan 0.000 0.526 133 S N 0.127 115.813 115.700 -0.022 0.000 2.539 133 S HA 0.415 4.885 4.470 -0.000 0.000 0.221 133 S C 1.192 175.777 174.600 -0.024 0.000 0.987 133 S CA 0.416 58.602 58.200 -0.023 0.000 0.929 133 S CB -0.183 62.999 63.200 -0.030 0.000 0.832 133 S HN 0.665 nan 8.310 nan 0.000 0.492 134 G N 0.361 109.148 108.800 -0.022 0.000 2.452 134 G HA2 0.152 4.112 3.960 -0.000 0.000 0.275 134 G HA3 0.152 4.112 3.960 -0.000 0.000 0.275 134 G C 0.138 175.020 174.900 -0.030 0.000 1.131 134 G CA -0.118 44.971 45.100 -0.018 0.000 1.031 134 G HN 1.113 nan 8.290 nan 0.000 0.511 135 G N -1.536 107.235 108.800 -0.049 0.000 2.556 135 G HA2 0.894 4.854 3.960 -0.000 0.000 0.294 135 G HA3 0.894 4.854 3.960 -0.000 0.000 0.294 135 G C -0.729 174.088 174.900 -0.138 0.000 1.516 135 G CA 0.606 45.660 45.100 -0.077 0.000 0.824 135 G HN 2.067 nan 8.290 nan 0.000 0.535 136 A N 0.733 123.430 122.820 -0.205 0.000 2.569 136 A HA 0.778 5.098 4.320 -0.000 0.000 0.282 136 A C -0.188 177.137 177.584 -0.432 0.000 1.165 136 A CA -0.366 51.428 52.037 -0.406 0.000 0.747 136 A CB 1.108 19.694 19.000 -0.689 0.000 1.215 136 A HN 1.112 nan 8.150 nan 0.000 0.431 137 S N 0.805 116.294 115.700 -0.352 0.000 2.508 137 S HA 0.554 5.024 4.470 -0.000 0.000 0.284 137 S C -0.052 174.351 174.600 -0.328 0.000 1.192 137 S CA -0.473 57.539 58.200 -0.314 0.000 1.070 137 S CB 1.459 64.525 63.200 -0.223 0.000 1.004 137 S HN 0.640 nan 8.310 nan 0.000 0.493 138 V N 4.223 123.929 119.914 -0.346 0.000 2.311 138 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 138 V C 0.041 176.072 176.094 -0.105 0.000 1.022 138 V CA -0.696 61.483 62.300 -0.202 0.000 0.830 138 V CB 0.868 32.563 31.823 -0.213 0.000 1.012 138 V HN 0.684 nan 8.190 nan 0.000 0.452 139 V N 3.151 123.062 119.914 -0.005 0.000 2.904 139 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 139 V C 0.177 176.373 176.094 0.171 0.000 1.067 139 V CA -0.457 61.803 62.300 -0.066 0.000 1.044 139 V CB 1.718 33.269 31.823 -0.453 0.000 1.050 139 V HN 0.971 nan 8.190 nan 0.000 0.475 140 c N 4.416 123.032 118.600 0.028 0.000 2.620 140 c HA 0.600 5.170 4.570 -0.000 0.000 0.356 140 c C -0.990 173.056 174.090 -0.073 0.000 1.082 140 c CA -0.720 55.661 56.329 0.088 0.000 1.293 140 c CB -0.405 42.124 42.510 0.031 0.000 1.836 140 c HN 0.660 nan 8.230 nan 0.000 0.453 141 F N 6.284 126.331 119.950 0.163 0.000 2.405 141 F HA 0.587 5.114 4.527 -0.000 0.000 0.355 141 F C 0.356 176.192 175.800 0.060 0.000 1.121 141 F CA -0.634 57.414 58.000 0.080 0.000 1.112 141 F CB 1.078 40.136 39.000 0.097 0.000 1.126 141 F HN 0.352 nan 8.300 nan 0.000 0.481 142 L N 5.213 126.567 121.223 0.218 0.000 2.324 142 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 142 L C -0.629 176.407 176.870 0.277 0.000 1.012 142 L CA -0.645 54.264 54.840 0.116 0.000 0.859 142 L CB 0.595 42.587 42.059 -0.111 0.000 1.224 142 L HN 0.497 nan 8.230 nan 0.000 0.429 143 N N 2.219 121.077 118.700 0.264 0.000 2.384 143 N HA 0.294 5.033 4.740 -0.000 0.000 0.301 143 N C -0.559 175.125 175.510 0.290 0.000 1.133 143 N CA -0.864 52.339 53.050 0.255 0.000 0.853 143 N CB 1.401 39.953 38.487 0.108 0.000 1.241 143 N HN 0.460 nan 8.380 nan 0.000 0.502 144 N N -0.018 118.777 118.700 0.159 0.000 2.584 144 N HA -0.222 4.518 4.740 -0.000 0.000 0.291 144 N C -1.363 174.281 175.510 0.223 0.000 1.203 144 N CA 0.762 53.863 53.050 0.086 0.000 0.735 144 N CB -1.420 37.109 38.487 0.070 0.000 0.936 144 N HN 0.487 nan 8.380 nan 0.000 0.549 145 F N -1.325 118.733 119.950 0.181 0.000 2.626 145 F HA 0.823 5.350 4.527 -0.000 0.000 0.311 145 F C -0.918 175.120 175.800 0.397 0.000 1.088 145 F CA -1.473 56.666 58.000 0.232 0.000 0.949 145 F CB 1.474 40.492 39.000 0.030 0.000 1.322 145 F HN 0.094 nan 8.300 nan 0.000 0.461 146 Y N 2.463 123.073 120.300 0.516 0.000 2.479 146 Y HA 0.604 5.154 4.550 -0.000 0.000 0.338 146 Y C -2.930 173.206 175.900 0.392 0.000 1.055 146 Y CA -2.219 56.114 58.100 0.388 0.000 1.023 146 Y CB 2.882 41.471 38.460 0.214 0.000 1.287 146 Y HN 0.531 nan 8.280 nan 0.000 0.447 147 P HA 0.190 nan 4.420 nan 0.000 0.278 147 P C -1.164 176.033 177.300 -0.171 0.000 1.266 147 P CA -0.484 62.131 63.100 -0.808 0.000 0.807 147 P CB 1.457 32.797 31.700 -0.601 0.000 1.094 148 K N -0.067 120.059 120.400 -0.457 0.000 2.274 148 K HA -0.000 4.320 4.320 -0.000 0.000 0.255 148 K C -0.075 176.471 176.600 -0.091 0.000 1.005 148 K CA -0.089 55.875 56.287 -0.538 0.000 0.864 148 K CB -0.422 31.153 32.500 -1.542 0.000 1.013 148 K HN 0.473 nan 8.250 nan 0.000 0.519 149 D N 0.085 120.496 120.400 0.018 0.000 4.847 149 D HA -0.172 4.468 4.640 -0.000 0.000 0.237 149 D C -1.413 175.026 176.300 0.233 0.000 1.164 149 D CA 0.653 54.679 54.000 0.043 0.000 1.196 149 D CB -0.373 40.346 40.800 -0.134 0.000 0.717 149 D HN 0.647 nan 8.370 nan 0.000 0.348 150 I N 1.913 122.661 120.570 0.296 0.000 3.206 150 I HA 0.533 4.703 4.170 -0.000 0.000 0.313 150 I C -0.756 175.413 176.117 0.087 0.000 1.103 150 I CA -1.014 60.300 61.300 0.023 0.000 0.985 150 I CB 1.858 39.521 38.000 -0.561 0.000 1.240 150 I HN 0.399 nan 8.210 nan 0.000 0.464 151 N N 2.774 121.469 118.700 -0.008 0.000 2.314 151 N HA 0.597 5.337 4.740 -0.000 0.000 0.304 151 N C -1.571 173.903 175.510 -0.060 0.000 1.073 151 N CA -0.286 52.773 53.050 0.015 0.000 0.822 151 N CB 2.268 40.768 38.487 0.020 0.000 1.280 151 N HN 0.465 nan 8.380 nan 0.000 0.489 152 V N -0.258 119.629 119.914 -0.044 0.000 2.962 152 V HA 0.734 4.853 4.120 -0.000 0.000 0.313 152 V C -0.697 175.338 176.094 -0.098 0.000 1.099 152 V CA -0.921 61.302 62.300 -0.128 0.000 0.971 152 V CB 1.816 33.535 31.823 -0.173 0.000 1.028 152 V HN 0.762 nan 8.190 nan 0.000 0.430 153 K N 1.900 122.185 120.400 -0.192 0.000 2.525 153 K HA 0.531 4.851 4.320 -0.000 0.000 0.254 153 K C -2.370 174.117 176.600 -0.189 0.000 0.934 153 K CA -0.530 55.698 56.287 -0.098 0.000 0.802 153 K CB 2.319 34.789 32.500 -0.049 0.000 1.295 153 K HN 0.810 nan 8.250 nan 0.000 0.433 154 W N 3.340 124.645 121.300 0.008 0.000 2.529 154 W HA 0.475 5.135 4.660 -0.000 0.000 0.321 154 W C -0.449 176.067 176.519 -0.005 0.000 1.047 154 W CA -0.585 56.771 57.345 0.019 0.000 1.216 154 W CB 1.832 31.317 29.460 0.043 0.000 1.357 154 W HN 0.259 nan 8.180 nan 0.000 0.489 155 K N 4.175 124.725 120.400 0.249 0.000 2.443 155 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 155 K C -1.005 175.588 176.600 -0.011 0.000 0.933 155 K CA -0.836 55.497 56.287 0.077 0.000 0.792 155 K CB 2.188 34.690 32.500 0.003 0.000 1.185 155 K HN 0.359 nan 8.250 nan 0.000 0.425 156 I N 3.144 123.619 120.570 -0.158 0.000 2.328 156 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 156 I C 0.085 175.949 176.117 -0.422 0.000 1.012 156 I CA -0.214 60.822 61.300 -0.440 0.000 1.195 156 I CB 1.165 38.819 38.000 -0.576 0.000 1.350 156 I HN 0.735 nan 8.210 nan 0.000 0.464 157 D N 4.746 124.912 120.400 -0.390 0.000 2.673 157 D HA -0.237 4.403 4.640 -0.000 0.000 0.186 157 D C 1.108 177.309 176.300 -0.165 0.000 1.079 157 D CA 2.150 55.998 54.000 -0.254 0.000 1.050 157 D CB -0.591 40.075 40.800 -0.223 0.000 1.118 157 D HN 1.022 nan 8.370 nan 0.000 0.426 158 G N -1.049 107.659 108.800 -0.154 0.000 3.617 158 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 158 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 158 G C 0.118 174.970 174.900 -0.080 0.000 0.967 158 G CA 0.697 45.738 45.100 -0.097 0.000 0.878 158 G HN 0.524 nan 8.290 nan 0.000 0.439 159 S N 0.476 116.116 115.700 -0.100 0.000 2.632 159 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 159 S C 0.086 174.657 174.600 -0.048 0.000 1.260 159 S CA -0.023 58.135 58.200 -0.069 0.000 1.010 159 S CB 1.559 64.712 63.200 -0.078 0.000 0.965 159 S HN 0.436 nan 8.310 nan 0.000 0.534 160 E N 1.357 121.550 120.200 -0.012 0.000 2.318 160 E HA 0.348 4.697 4.350 -0.000 0.000 0.265 160 E C -0.546 176.078 176.600 0.040 0.000 1.069 160 E CA -0.688 55.730 56.400 0.030 0.000 0.893 160 E CB 0.607 30.328 29.700 0.035 0.000 1.076 160 E HN 0.379 nan 8.360 nan 0.000 0.414 161 R N 1.690 122.246 120.500 0.094 0.000 2.686 161 R HA 0.218 4.558 4.340 -0.000 0.000 0.286 161 R C -0.326 176.037 176.300 0.106 0.000 0.969 161 R CA -0.224 55.925 56.100 0.082 0.000 0.898 161 R CB 1.657 32.004 30.300 0.078 0.000 1.183 161 R HN 0.743 nan 8.270 nan 0.000 0.456 162 Q N 0.324 120.166 119.800 0.070 0.000 2.210 162 Q HA 0.255 4.595 4.340 -0.000 0.000 0.252 162 Q C -0.299 175.733 176.000 0.054 0.000 0.811 162 Q CA -0.123 55.725 55.803 0.076 0.000 0.953 162 Q CB 1.061 29.836 28.738 0.061 0.000 1.136 162 Q HN 0.415 nan 8.270 nan 0.000 0.491 163 N N 0.025 118.743 118.700 0.031 0.000 2.456 163 N HA 0.305 5.045 4.740 -0.000 0.000 0.296 163 N C 0.609 176.110 175.510 -0.014 0.000 1.102 163 N CA 0.792 53.850 53.050 0.014 0.000 0.924 163 N CB 1.644 40.140 38.487 0.014 0.000 1.186 163 N HN 0.289 nan 8.380 nan 0.000 0.492 164 G N -0.525 108.262 108.800 -0.023 0.000 2.205 164 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 164 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 164 G C 0.003 174.845 174.900 -0.097 0.000 0.980 164 G CA 0.446 45.510 45.100 -0.060 0.000 0.632 164 G HN 0.582 nan 8.290 nan 0.000 0.533 165 V N 1.305 121.180 119.914 -0.065 0.000 2.439 165 V HA 0.818 4.938 4.120 -0.000 0.000 0.282 165 V C 0.121 176.229 176.094 0.022 0.000 1.039 165 V CA -0.618 61.649 62.300 -0.054 0.000 0.913 165 V CB 1.574 33.416 31.823 0.032 0.000 0.983 165 V HN 0.638 nan 8.190 nan 0.000 0.460 166 L N 6.782 128.014 121.223 0.015 0.000 2.385 166 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 166 L C -1.102 175.777 176.870 0.015 0.000 0.990 166 L CA -0.561 54.295 54.840 0.027 0.000 0.821 166 L CB 1.937 43.995 42.059 -0.002 0.000 1.279 166 L HN 0.710 nan 8.230 nan 0.000 0.412 167 N N 2.505 121.211 118.700 0.011 0.000 2.314 167 N HA 0.443 5.183 4.740 -0.000 0.000 0.304 167 N C -1.370 174.036 175.510 -0.174 0.000 1.073 167 N CA -0.498 52.454 53.050 -0.164 0.000 0.822 167 N CB 2.168 40.473 38.487 -0.303 0.000 1.280 167 N HN 0.416 nan 8.380 nan 0.000 0.489 168 S N 1.019 116.532 115.700 -0.311 0.000 2.594 168 S HA 0.494 4.964 4.470 -0.000 0.000 0.296 168 S C -1.352 173.146 174.600 -0.170 0.000 1.124 168 S CA -0.749 57.402 58.200 -0.081 0.000 1.011 168 S CB 0.558 63.770 63.200 0.019 0.000 1.016 168 S HN 0.387 nan 8.310 nan 0.000 0.485 169 W N 3.398 124.766 121.300 0.113 0.000 2.449 169 W HA 0.345 5.005 4.660 -0.000 0.000 0.331 169 W C 0.974 177.573 176.519 0.133 0.000 1.119 169 W CA -0.691 56.737 57.345 0.139 0.000 1.240 169 W CB 1.706 31.230 29.460 0.106 0.000 1.251 169 W HN 0.753 nan 8.180 nan 0.000 0.576 170 T N -1.249 113.499 114.554 0.324 0.000 2.867 170 T HA 0.297 4.647 4.350 -0.000 0.000 0.286 170 T C -0.075 174.794 174.700 0.280 0.000 1.022 170 T CA -0.633 61.599 62.100 0.221 0.000 0.933 170 T CB 1.455 70.394 68.868 0.120 0.000 1.280 170 T HN 0.188 nan 8.240 nan 0.000 0.566 171 D N 0.336 120.829 120.400 0.155 0.000 2.437 171 D HA 0.223 4.863 4.640 -0.000 0.000 0.259 171 D C 0.248 176.481 176.300 -0.112 0.000 1.118 171 D CA -0.506 53.566 54.000 0.118 0.000 1.017 171 D CB 0.641 41.482 40.800 0.067 0.000 1.120 171 D HN 0.495 nan 8.370 nan 0.000 0.541 172 Q N 0.863 120.479 119.800 -0.306 0.000 2.315 172 Q HA -0.039 4.301 4.340 -0.000 0.000 0.289 172 Q C -0.381 175.463 176.000 -0.261 0.000 1.044 172 Q CA 0.455 55.924 55.803 -0.556 0.000 0.920 172 Q CB 0.452 28.964 28.738 -0.377 0.000 1.214 172 Q HN 0.289 nan 8.270 nan 0.000 0.392 173 D N 1.271 121.522 120.400 -0.248 0.000 2.342 173 D HA -0.021 4.619 4.640 -0.000 0.000 0.260 173 D C 0.950 177.193 176.300 -0.094 0.000 1.278 173 D CA 0.126 54.047 54.000 -0.132 0.000 0.910 173 D CB 0.603 41.336 40.800 -0.111 0.000 1.079 173 D HN 0.501 nan 8.370 nan 0.000 0.496 174 S N 3.567 119.229 115.700 -0.062 0.000 2.444 174 S HA -0.323 4.147 4.470 -0.000 0.000 0.244 174 S C 1.426 176.008 174.600 -0.030 0.000 1.025 174 S CA 1.521 59.700 58.200 -0.035 0.000 0.995 174 S CB -0.279 62.912 63.200 -0.016 0.000 0.781 174 S HN 0.732 nan 8.310 nan 0.000 0.496 175 K N 0.625 121.003 120.400 -0.038 0.000 2.286 175 K HA 0.266 4.586 4.320 -0.000 0.000 0.203 175 K C 1.722 178.298 176.600 -0.040 0.000 1.078 175 K CA 0.730 56.998 56.287 -0.031 0.000 0.957 175 K CB -0.406 32.080 32.500 -0.025 0.000 1.018 175 K HN 0.312 nan 8.250 nan 0.000 0.484 176 D N 0.503 120.872 120.400 -0.050 0.000 2.144 176 D HA -0.017 4.623 4.640 -0.000 0.000 0.207 176 D C -0.010 176.245 176.300 -0.076 0.000 0.970 176 D CA 1.558 55.526 54.000 -0.053 0.000 0.853 176 D CB 0.418 41.190 40.800 -0.046 0.000 1.007 176 D HN 0.174 nan 8.370 nan 0.000 0.469 177 S N -1.453 114.185 115.700 -0.103 0.000 3.196 177 S HA -0.117 4.353 4.470 -0.000 0.000 0.275 177 S C 0.180 174.696 174.600 -0.140 0.000 1.317 177 S CA 0.575 58.694 58.200 -0.134 0.000 0.915 177 S CB -2.147 60.984 63.200 -0.115 0.000 1.138 177 S HN 0.701 nan 8.310 nan 0.000 0.690 178 T N -1.418 113.048 114.554 -0.147 0.000 2.819 178 T HA 0.851 5.201 4.350 -0.000 0.000 0.271 178 T C -0.522 173.951 174.700 -0.379 0.000 0.986 178 T CA -0.632 61.425 62.100 -0.071 0.000 0.989 178 T CB 1.106 69.986 68.868 0.019 0.000 1.396 178 T HN 0.149 nan 8.240 nan 0.000 0.597 179 Y N -0.944 119.142 120.300 -0.356 0.000 2.570 179 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 179 Y C 0.283 175.781 175.900 -0.670 0.000 1.014 179 Y CA -0.967 56.874 58.100 -0.432 0.000 1.063 179 Y CB 2.569 40.795 38.460 -0.389 0.000 1.272 179 Y HN 0.710 nan 8.280 nan 0.000 0.477 180 S N 2.692 118.361 115.700 -0.052 0.000 2.566 180 S HA 0.701 5.171 4.470 -0.000 0.000 0.298 180 S C -1.337 173.406 174.600 0.238 0.000 1.083 180 S CA -0.788 57.493 58.200 0.135 0.000 0.978 180 S CB 1.565 64.820 63.200 0.093 0.000 1.073 180 S HN 0.591 nan 8.310 nan 0.000 0.491 181 M N 2.741 122.502 119.600 0.269 0.000 2.271 181 M HA 0.416 4.896 4.480 -0.000 0.000 0.285 181 M C -1.147 175.088 176.300 -0.109 0.000 1.059 181 M CA -0.290 54.926 55.300 -0.140 0.000 0.940 181 M CB 1.826 34.139 32.600 -0.479 0.000 1.636 181 M HN 0.661 nan 8.290 nan 0.000 0.460 182 S N 2.076 117.692 115.700 -0.140 0.000 2.617 182 S HA 0.695 5.165 4.470 -0.000 0.000 0.283 182 S C -0.805 173.687 174.600 -0.180 0.000 1.189 182 S CA -0.269 57.894 58.200 -0.062 0.000 1.036 182 S CB 1.258 64.475 63.200 0.028 0.000 1.014 182 S HN 0.716 nan 8.310 nan 0.000 0.522 183 S N 2.192 117.828 115.700 -0.106 0.000 2.776 183 S HA 0.533 5.003 4.470 -0.000 0.000 0.284 183 S C -1.211 173.472 174.600 0.139 0.000 1.160 183 S CA -0.610 57.607 58.200 0.028 0.000 1.051 183 S CB 0.768 64.026 63.200 0.096 0.000 1.037 183 S HN 0.756 nan 8.310 nan 0.000 0.485 184 T N 4.675 119.251 114.554 0.037 0.000 2.771 184 T HA 0.535 4.885 4.350 -0.000 0.000 0.281 184 T C -0.774 173.823 174.700 -0.171 0.000 0.982 184 T CA -0.534 61.525 62.100 -0.068 0.000 0.978 184 T CB 1.205 70.007 68.868 -0.110 0.000 0.930 184 T HN 0.474 nan 8.240 nan 0.000 0.447 185 L N 4.410 125.385 121.223 -0.414 0.000 2.324 185 L HA 0.490 4.830 4.340 -0.000 0.000 0.274 185 L C 0.230 176.857 176.870 -0.405 0.000 1.012 185 L CA -0.290 54.192 54.840 -0.597 0.000 0.859 185 L CB 0.709 41.979 42.059 -1.316 0.000 1.224 185 L HN 0.836 nan 8.230 nan 0.000 0.429 186 T N 3.834 118.233 114.554 -0.258 0.000 2.799 186 T HA 0.757 5.107 4.350 -0.000 0.000 0.286 186 T C -0.079 174.532 174.700 -0.149 0.000 0.973 186 T CA -0.600 61.381 62.100 -0.198 0.000 1.035 186 T CB 0.817 69.602 68.868 -0.140 0.000 0.932 186 T HN 0.490 nan 8.240 nan 0.000 0.469 187 L N 1.889 123.027 121.223 -0.141 0.000 2.250 187 L HA 0.696 5.036 4.340 -0.000 0.000 0.252 187 L C 0.788 177.630 176.870 -0.046 0.000 1.054 187 L CA -1.528 53.275 54.840 -0.063 0.000 0.856 187 L CB 2.009 44.067 42.059 -0.001 0.000 1.443 187 L HN 0.853 nan 8.230 nan 0.000 0.427 188 T N -3.136 111.419 114.554 0.002 0.000 2.849 188 T HA 0.184 4.534 4.350 -0.000 0.000 0.284 188 T C 0.709 175.430 174.700 0.035 0.000 1.004 188 T CA -0.431 61.673 62.100 0.007 0.000 1.021 188 T CB 1.678 70.555 68.868 0.016 0.000 1.013 188 T HN 0.722 nan 8.240 nan 0.000 0.527 189 K N 0.348 120.765 120.400 0.028 0.000 2.025 189 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 189 K C 1.489 178.148 176.600 0.098 0.000 1.049 189 K CA 1.726 58.053 56.287 0.065 0.000 0.933 189 K CB -0.311 32.212 32.500 0.037 0.000 0.714 189 K HN 0.642 nan 8.250 nan 0.000 0.438 190 D N 0.635 121.068 120.400 0.054 0.000 2.178 190 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 190 D C 1.633 177.950 176.300 0.029 0.000 0.980 190 D CA 1.407 55.427 54.000 0.033 0.000 0.842 190 D CB -0.043 40.764 40.800 0.013 0.000 0.948 190 D HN 0.611 nan 8.370 nan 0.000 0.472 191 E N -0.682 119.553 120.200 0.058 0.000 2.385 191 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 191 E C 1.671 178.366 176.600 0.157 0.000 1.013 191 E CA 0.210 56.648 56.400 0.064 0.000 0.866 191 E CB -0.345 29.405 29.700 0.082 0.000 0.832 191 E HN 0.372 nan 8.360 nan 0.000 0.500 192 Y N 1.719 122.054 120.300 0.059 0.000 2.517 192 Y HA 0.186 4.736 4.550 -0.000 0.000 0.281 192 Y C 1.349 177.349 175.900 0.167 0.000 1.125 192 Y CA 0.851 59.017 58.100 0.111 0.000 1.283 192 Y CB 0.478 38.904 38.460 -0.056 0.000 1.042 192 Y HN -0.042 nan 8.280 nan 0.000 0.547 193 E N -0.527 119.661 120.200 -0.020 0.000 2.447 193 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 193 E C 1.661 178.184 176.600 -0.128 0.000 1.028 193 E CA -0.091 56.249 56.400 -0.100 0.000 0.876 193 E CB 0.169 29.862 29.700 -0.013 0.000 0.885 193 E HN 0.107 nan 8.360 nan 0.000 0.500 194 R N 0.408 120.796 120.500 -0.187 0.000 2.316 194 R HA -0.020 4.320 4.340 -0.000 0.000 0.202 194 R C 0.556 176.513 176.300 -0.572 0.000 1.029 194 R CA 0.958 56.838 56.100 -0.366 0.000 1.018 194 R CB -0.018 30.008 30.300 -0.456 0.000 0.888 194 R HN 0.162 nan 8.270 nan 0.000 0.471 195 H N -3.198 115.827 119.070 -0.074 0.000 4.003 195 H HA 0.374 4.930 4.556 -0.000 0.000 0.368 195 H C 0.056 175.259 175.328 -0.209 0.000 1.587 195 H CA -0.360 55.590 56.048 -0.164 0.000 1.281 195 H CB 0.559 30.164 29.762 -0.261 0.000 1.104 195 H HN -0.019 nan 8.280 nan 0.000 0.776 196 N N -1.073 117.514 118.700 -0.188 0.000 2.584 196 N HA -0.079 4.661 4.740 -0.000 0.000 0.318 196 N C -0.611 174.684 175.510 -0.358 0.000 0.669 196 N CA 0.398 53.324 53.050 -0.207 0.000 1.248 196 N CB 0.252 38.661 38.487 -0.129 0.000 1.659 196 N HN 0.231 nan 8.380 nan 0.000 1.460 197 S N 0.465 115.914 115.700 -0.418 0.000 2.400 197 S HA 0.340 4.810 4.470 -0.000 0.000 0.295 197 S C -1.436 172.822 174.600 -0.571 0.000 1.113 197 S CA -0.334 57.625 58.200 -0.402 0.000 1.064 197 S CB -0.669 62.385 63.200 -0.242 0.000 0.990 197 S HN 0.264 nan 8.310 nan 0.000 0.502 198 Y N 3.116 123.196 120.300 -0.366 0.000 2.331 198 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 198 Y C 0.961 176.845 175.900 -0.027 0.000 0.992 198 Y CA -0.476 57.518 58.100 -0.176 0.000 1.121 198 Y CB 1.895 40.220 38.460 -0.225 0.000 1.184 198 Y HN 0.669 nan 8.280 nan 0.000 0.469 199 T N -0.319 114.400 114.554 0.275 0.000 2.883 199 T HA 0.723 5.073 4.350 -0.000 0.000 0.301 199 T C -1.161 173.542 174.700 0.005 0.000 1.158 199 T CA -0.946 61.244 62.100 0.150 0.000 1.007 199 T CB 1.033 69.914 68.868 0.021 0.000 1.186 199 T HN 0.832 nan 8.240 nan 0.000 0.499 200 c N 1.135 119.557 118.600 -0.295 0.000 2.522 200 c HA 0.767 5.337 4.570 -0.000 0.000 0.344 200 c C -0.482 173.357 174.090 -0.417 0.000 1.104 200 c CA -0.884 54.997 56.329 -0.746 0.000 1.317 200 c CB -0.228 41.411 42.510 -1.451 0.000 1.896 200 c HN 1.024 nan 8.230 nan 0.000 0.443 201 E N 1.838 121.840 120.200 -0.330 0.000 2.197 201 E HA 0.635 4.985 4.350 -0.000 0.000 0.281 201 E C -0.174 176.301 176.600 -0.209 0.000 0.995 201 E CA -0.226 56.051 56.400 -0.205 0.000 0.808 201 E CB 1.978 31.600 29.700 -0.130 0.000 1.093 201 E HN 0.935 nan 8.360 nan 0.000 0.394 202 A N 2.806 125.523 122.820 -0.171 0.000 2.304 202 A HA 0.452 4.772 4.320 -0.000 0.000 0.314 202 A C -0.373 177.146 177.584 -0.108 0.000 1.187 202 A CA -0.679 51.255 52.037 -0.171 0.000 0.810 202 A CB 1.111 19.976 19.000 -0.226 0.000 1.183 202 A HN 0.505 nan 8.150 nan 0.000 0.487 203 T N 2.740 117.248 114.554 -0.077 0.000 2.799 203 T HA 0.535 4.885 4.350 -0.000 0.000 0.286 203 T C -0.399 174.333 174.700 0.053 0.000 0.973 203 T CA 0.125 62.217 62.100 -0.013 0.000 1.035 203 T CB 0.288 69.154 68.868 -0.004 0.000 0.932 203 T HN 0.730 nan 8.240 nan 0.000 0.469 204 H N 0.691 119.725 119.070 -0.060 0.000 3.008 204 H HA 0.310 4.866 4.556 -0.000 0.000 0.354 204 H C 0.548 175.872 175.328 -0.006 0.000 1.252 204 H CA -0.914 55.108 56.048 -0.044 0.000 1.117 204 H CB 1.786 31.510 29.762 -0.065 0.000 1.857 204 H HN 0.457 nan 8.280 nan 0.000 0.547 205 K N -0.068 120.148 120.400 -0.307 0.000 1.985 205 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 205 K C 1.922 178.416 176.600 -0.177 0.000 1.047 205 K CA 2.091 58.241 56.287 -0.228 0.000 0.932 205 K CB -0.474 31.868 32.500 -0.262 0.000 0.716 205 K HN 0.751 nan 8.250 nan 0.000 0.439 206 T N -0.101 114.284 114.554 -0.282 0.000 2.634 206 T HA -0.274 4.076 4.350 -0.000 0.000 0.256 206 T C 1.440 176.137 174.700 -0.004 0.000 1.131 206 T CA 1.985 64.045 62.100 -0.067 0.000 1.149 206 T CB -0.540 68.377 68.868 0.082 0.000 0.849 206 T HN 0.183 nan 8.240 nan 0.000 0.457 207 S N -0.233 115.479 115.700 0.019 0.000 2.704 207 S HA 0.574 5.044 4.470 -0.000 0.000 0.305 207 S C 1.391 175.996 174.600 0.009 0.000 1.107 207 S CA -0.068 58.145 58.200 0.022 0.000 0.993 207 S CB 1.808 65.029 63.200 0.035 0.000 1.110 207 S HN 0.735 nan 8.310 nan 0.000 0.534 208 T N -0.222 114.336 114.554 0.007 0.000 2.925 208 T HA 0.166 4.516 4.350 -0.000 0.000 0.245 208 T C 0.907 175.609 174.700 0.003 0.000 1.025 208 T CA 0.721 62.822 62.100 0.002 0.000 1.149 208 T CB -0.852 68.016 68.868 0.001 0.000 0.866 208 T HN 0.686 nan 8.240 nan 0.000 0.437 209 S N 2.624 118.326 115.700 0.003 0.000 2.586 209 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 209 S C -2.905 171.694 174.600 -0.002 0.000 1.281 209 S CA -1.468 56.731 58.200 -0.002 0.000 1.035 209 S CB 0.729 63.928 63.200 -0.003 0.000 0.962 209 S HN 0.186 nan 8.310 nan 0.000 0.512 210 P HA 0.243 nan 4.420 nan 0.000 0.269 210 P C -0.451 176.833 177.300 -0.028 0.000 1.209 210 P CA -0.484 62.600 63.100 -0.026 0.000 0.776 210 P CB 0.303 31.978 31.700 -0.042 0.000 0.876 211 I N 2.782 123.330 120.570 -0.037 0.000 2.315 211 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 211 I C -0.535 175.549 176.117 -0.055 0.000 1.006 211 I CA -0.912 60.368 61.300 -0.033 0.000 1.265 211 I CB 0.722 38.708 38.000 -0.023 0.000 1.387 211 I HN 0.085 nan 8.210 nan 0.000 0.475 212 V N 5.108 124.996 119.914 -0.043 0.000 2.769 212 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 212 V C -0.806 175.268 176.094 -0.033 0.000 1.058 212 V CA -0.558 61.710 62.300 -0.054 0.000 0.952 212 V CB 1.839 33.634 31.823 -0.047 0.000 1.019 212 V HN 0.751 nan 8.190 nan 0.000 0.445 213 K N 2.552 122.931 120.400 -0.035 0.000 2.525 213 K HA 0.772 5.092 4.320 -0.000 0.000 0.254 213 K C -0.982 175.653 176.600 0.058 0.000 0.934 213 K CA -0.200 56.093 56.287 0.010 0.000 0.802 213 K CB 2.171 34.675 32.500 0.007 0.000 1.295 213 K HN 1.278 nan 8.250 nan 0.000 0.433 214 S N 0.365 116.140 115.700 0.125 0.000 2.655 214 S HA 0.820 5.290 4.470 -0.000 0.000 0.266 214 S C -1.390 173.395 174.600 0.308 0.000 1.149 214 S CA -1.123 57.202 58.200 0.209 0.000 0.818 214 S CB 1.267 64.510 63.200 0.071 0.000 1.130 214 S HN 0.613 nan 8.310 nan 0.000 0.476 215 F N -0.865 119.157 119.950 0.120 0.000 2.639 215 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 215 F C -1.580 174.297 175.800 0.128 0.000 1.128 215 F CA -1.001 57.061 58.000 0.102 0.000 1.037 215 F CB 0.490 39.550 39.000 0.101 0.000 1.288 215 F HN 0.476 nan 8.300 nan 0.000 0.463 216 N N 2.888 121.609 118.700 0.035 0.000 2.488 216 N HA 0.288 5.028 4.740 -0.000 0.000 0.274 216 N C 0.899 176.465 175.510 0.094 0.000 1.111 216 N CA -0.587 52.442 53.050 -0.035 0.000 0.974 216 N CB 1.484 39.968 38.487 -0.004 0.000 1.089 216 N HN 0.782 nan 8.380 nan 0.000 0.465 217 R N 1.754 122.279 120.500 0.042 0.000 2.193 217 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 217 R C -0.157 176.212 176.300 0.115 0.000 1.110 217 R CA 0.945 57.135 56.100 0.151 0.000 0.988 217 R CB 0.084 30.402 30.300 0.031 0.000 0.871 217 R HN 0.523 nan 8.270 nan 0.000 0.458 218 N N 0.806 119.542 118.700 0.060 0.000 2.375 218 N HA -0.024 4.716 4.740 -0.000 0.000 0.220 218 N C -0.088 175.457 175.510 0.059 0.000 1.170 218 N CA 0.426 53.504 53.050 0.047 0.000 0.833 218 N CB 0.830 39.327 38.487 0.017 0.000 1.069 218 N HN 0.422 nan 8.380 nan 0.000 0.479 219 E N -0.621 119.634 120.200 0.092 0.000 2.465 219 E HA 0.128 4.478 4.350 -0.000 0.000 0.209 219 E C 0.219 176.871 176.600 0.087 0.000 0.951 219 E CA -0.006 56.446 56.400 0.086 0.000 0.997 219 E CB 0.615 30.379 29.700 0.107 0.000 1.025 219 E HN 0.212 nan 8.360 nan 0.000 0.500 220 C N 0.000 119.365 119.300 0.108 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.072 59.018 0.089 0.000 1.963 220 C CB 0.000 27.809 27.740 0.116 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568