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 3mi0_1_S DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAXXXXXX XXXXXXXGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALLV 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.119 176.117 0.003 0.000 1.063 7 I CA 0.000 61.301 61.300 0.001 0.000 1.566 7 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 8 S N -0.131 115.573 115.700 0.007 0.000 2.548 8 S HA 0.647 5.118 4.470 0.002 0.000 0.286 8 S C -2.527 172.080 174.600 0.013 0.000 1.098 8 S CA -1.530 56.675 58.200 0.009 0.000 0.930 8 S CB 2.371 65.577 63.200 0.011 0.000 1.070 8 S HN 0.511 nan 8.310 nan 0.000 0.480 9 P HA -0.255 nan 4.420 nan 0.000 0.222 9 P C 1.366 178.684 177.300 0.030 0.000 1.155 9 P CA 1.682 64.794 63.100 0.019 0.000 0.890 9 P CB 0.134 31.846 31.700 0.019 0.000 0.790 10 E N -1.109 119.109 120.200 0.030 0.000 2.216 10 E HA -0.187 4.164 4.350 0.002 0.000 0.192 10 E C 1.842 178.467 176.600 0.041 0.000 0.988 10 E CA 0.849 57.273 56.400 0.040 0.000 0.834 10 E CB -0.191 29.529 29.700 0.033 0.000 0.772 10 E HN 0.146 nan 8.360 nan 0.000 0.479 11 Q N 0.348 120.165 119.800 0.029 0.000 2.123 11 Q HA 0.006 4.347 4.340 0.002 0.000 0.199 11 Q C 1.986 177.999 176.000 0.023 0.000 0.966 11 Q CA 1.274 57.092 55.803 0.025 0.000 0.845 11 Q CB -0.361 28.386 28.738 0.016 0.000 0.907 11 Q HN 0.343 nan 8.270 nan 0.000 0.439 12 A N 0.826 123.655 122.820 0.015 0.000 1.851 12 A HA -0.202 4.118 4.320 0.002 0.000 0.216 12 A C 2.129 179.719 177.584 0.010 0.000 1.195 12 A CA 1.760 53.795 52.037 -0.004 0.000 0.622 12 A CB -0.568 18.423 19.000 -0.015 0.000 0.831 12 A HN 0.291 nan 8.150 nan 0.000 0.444 13 M N -0.676 118.957 119.600 0.054 0.000 2.113 13 M HA -0.249 4.232 4.480 0.002 0.000 0.255 13 M C 2.324 178.727 176.300 0.171 0.000 1.073 13 M CA 2.002 57.388 55.300 0.143 0.000 1.091 13 M CB -1.095 31.597 32.600 0.153 0.000 1.309 13 M HN 0.447 nan 8.290 nan 0.000 0.407 14 R N -0.289 120.277 120.500 0.110 0.000 2.082 14 R HA -0.149 4.192 4.340 0.002 0.000 0.234 14 R C 2.125 178.473 176.300 0.080 0.000 1.136 14 R CA 1.253 57.412 56.100 0.098 0.000 0.935 14 R CB -0.481 29.857 30.300 0.063 0.000 0.842 14 R HN 0.408 nan 8.270 nan 0.000 0.430 15 E N 0.898 121.123 120.200 0.042 0.000 2.045 15 E HA -0.255 4.096 4.350 0.002 0.000 0.212 15 E C 2.046 178.652 176.600 0.009 0.000 1.039 15 E CA 1.594 58.003 56.400 0.015 0.000 0.860 15 E CB -0.364 29.332 29.700 -0.007 0.000 0.776 15 E HN 0.321 nan 8.360 nan 0.000 0.467 16 R N 0.449 120.939 120.500 -0.016 0.000 2.115 16 R HA -0.139 4.202 4.340 0.002 0.000 0.239 16 R C 2.685 179.027 176.300 0.070 0.000 1.133 16 R CA 1.838 57.898 56.100 -0.065 0.000 0.935 16 R CB -0.560 29.545 30.300 -0.325 0.000 0.853 16 R HN 0.058 nan 8.270 nan 0.000 0.433 17 S N 0.588 116.454 115.700 0.276 0.000 2.374 17 S HA -0.168 4.303 4.470 0.002 0.000 0.227 17 S C 1.768 176.363 174.600 -0.009 0.000 1.037 17 S CA 1.271 59.654 58.200 0.304 0.000 1.024 17 S CB -0.191 63.253 63.200 0.407 0.000 0.861 17 S HN 0.289 nan 8.310 nan 0.000 0.456 18 E N 1.035 121.250 120.200 0.025 0.000 2.072 18 E HA -0.029 4.322 4.350 0.002 0.000 0.191 18 E C 2.109 178.675 176.600 -0.057 0.000 0.985 18 E CA 0.500 56.892 56.400 -0.014 0.000 0.801 18 E CB -0.559 29.147 29.700 0.010 0.000 0.750 18 E HN 0.450 nan 8.360 nan 0.000 0.452 19 L N 0.372 121.563 121.223 -0.052 0.000 2.042 19 L HA -0.227 4.114 4.340 0.002 0.000 0.210 19 L C 2.220 179.032 176.870 -0.096 0.000 1.076 19 L CA 1.723 56.529 54.840 -0.057 0.000 0.749 19 L CB -0.210 41.822 42.059 -0.044 0.000 0.893 19 L HN 0.073 nan 8.230 nan 0.000 0.432 20 A N -0.352 122.355 122.820 -0.189 0.000 1.872 20 A HA -0.220 4.101 4.320 0.002 0.000 0.214 20 A C 2.410 179.818 177.584 -0.293 0.000 1.187 20 A CA 1.447 53.303 52.037 -0.302 0.000 0.614 20 A CB -0.627 17.965 19.000 -0.679 0.000 0.826 20 A HN 0.459 nan 8.150 nan 0.000 0.442 21 R N 0.032 120.331 120.500 -0.335 0.000 2.091 21 R HA -0.174 4.167 4.340 0.002 0.000 0.238 21 R C 2.105 178.370 176.300 -0.059 0.000 1.136 21 R CA 1.920 57.934 56.100 -0.143 0.000 0.959 21 R CB -0.243 30.019 30.300 -0.063 0.000 0.856 21 R HN 0.521 nan 8.270 nan 0.000 0.437 22 K N -0.862 119.503 120.400 -0.057 0.000 2.002 22 K HA -0.103 4.218 4.320 0.002 0.000 0.209 22 K C 2.097 178.687 176.600 -0.016 0.000 1.048 22 K CA 1.475 57.746 56.287 -0.026 0.000 0.930 22 K CB -0.423 32.063 32.500 -0.023 0.000 0.714 22 K HN 0.366 nan 8.250 nan 0.000 0.438 23 G N 1.614 110.399 108.800 -0.024 0.000 2.440 23 G HA2 -0.250 3.710 3.960 0.002 0.000 0.218 23 G HA3 -0.250 3.710 3.960 0.002 0.000 0.218 23 G C 1.528 176.439 174.900 0.018 0.000 1.154 23 G CA 0.947 46.045 45.100 -0.003 0.000 0.767 23 G HN 0.166 nan 8.290 nan 0.000 0.552 24 I N 1.285 121.865 120.570 0.015 0.000 2.202 24 I HA -0.112 4.059 4.170 0.002 0.000 0.242 24 I C 3.311 179.450 176.117 0.036 0.000 1.091 24 I CA 0.882 62.207 61.300 0.042 0.000 1.368 24 I CB -0.327 37.704 38.000 0.052 0.000 1.058 24 I HN 0.231 nan 8.210 nan 0.000 0.410 25 A N 0.894 123.728 122.820 0.023 0.000 1.948 25 A HA -0.262 4.059 4.320 0.002 0.000 0.220 25 A C 2.342 179.939 177.584 0.023 0.000 1.177 25 A CA 1.830 53.881 52.037 0.023 0.000 0.636 25 A CB -0.706 18.304 19.000 0.016 0.000 0.815 25 A HN 0.411 nan 8.150 nan 0.000 0.449 26 R N -0.675 119.838 120.500 0.021 0.000 2.328 26 R HA 0.333 4.674 4.340 0.002 0.000 0.206 26 R C 0.350 176.669 176.300 0.032 0.000 0.990 26 R CA 0.546 56.660 56.100 0.022 0.000 1.085 26 R CB -0.337 29.973 30.300 0.016 0.000 0.998 26 R HN 0.495 nan 8.270 nan 0.000 0.484 27 A N 0.413 123.258 122.820 0.042 0.000 2.346 27 A HA 0.486 4.807 4.320 0.002 0.000 0.313 27 A C -0.757 176.858 177.584 0.051 0.000 1.140 27 A CA -0.931 51.140 52.037 0.057 0.000 0.826 27 A CB 0.896 19.948 19.000 0.086 0.000 1.332 27 A HN 0.104 nan 8.150 nan 0.000 0.457 28 K N 0.579 121.015 120.400 0.061 0.000 2.344 28 K HA 0.259 4.580 4.320 0.002 0.000 0.260 28 K C 0.030 176.654 176.600 0.039 0.000 0.988 28 K CA 0.307 56.624 56.287 0.049 0.000 0.909 28 K CB 0.235 32.771 32.500 0.060 0.000 0.968 28 K HN 0.568 nan 8.250 nan 0.000 0.505 29 S N 0.023 115.740 115.700 0.028 0.000 2.593 29 S HA 0.588 5.059 4.470 0.002 0.000 0.297 29 S C -0.534 174.076 174.600 0.017 0.000 1.112 29 S CA -0.880 57.331 58.200 0.019 0.000 1.043 29 S CB 1.580 64.789 63.200 0.016 0.000 1.054 29 S HN 0.287 nan 8.310 nan 0.000 0.516 30 V N 1.953 121.874 119.914 0.012 0.000 2.841 30 V HA 0.755 4.876 4.120 0.002 0.000 0.310 30 V C -0.628 175.491 176.094 0.042 0.000 1.090 30 V CA -0.870 61.444 62.300 0.024 0.000 0.930 30 V CB 1.713 33.532 31.823 -0.007 0.000 1.014 30 V HN 0.773 nan 8.190 nan 0.000 0.425 31 V N 0.219 120.173 119.914 0.066 0.000 2.876 31 V HA 1.071 5.192 4.120 0.002 0.000 0.312 31 V C -0.335 175.819 176.094 0.100 0.000 1.085 31 V CA -0.763 61.579 62.300 0.070 0.000 0.945 31 V CB 1.763 33.599 31.823 0.021 0.000 1.017 31 V HN 1.484 nan 8.190 nan 0.000 0.428 32 A N 4.723 127.593 122.820 0.084 0.000 2.374 32 A HA 0.984 5.305 4.320 0.002 0.000 0.305 32 A C -1.134 176.456 177.584 0.011 0.000 1.053 32 A CA -0.625 51.388 52.037 -0.041 0.000 0.726 32 A CB 1.495 20.464 19.000 -0.052 0.000 1.229 32 A HN 2.043 nan 8.150 nan 0.000 0.431 33 L N -0.349 120.866 121.223 -0.013 0.000 2.466 33 L HA 0.945 5.286 4.340 0.002 0.000 0.258 33 L C -0.011 176.960 176.870 0.169 0.000 0.973 33 L CA -1.072 53.859 54.840 0.152 0.000 0.826 33 L CB 0.952 43.175 42.059 0.273 0.000 1.372 33 L HN 0.953 nan 8.230 nan 0.000 0.409 34 A N 1.630 124.590 122.820 0.234 0.000 2.388 34 A HA 0.679 5.000 4.320 0.002 0.000 0.257 34 A C -0.713 177.078 177.584 0.344 0.000 1.095 34 A CA 0.176 52.344 52.037 0.218 0.000 0.791 34 A CB -0.093 19.008 19.000 0.170 0.000 1.029 34 A HN 1.183 nan 8.150 nan 0.000 0.489 35 Y N -1.690 118.652 120.300 0.070 0.000 2.715 35 Y HA 0.638 5.189 4.550 0.001 0.000 0.331 35 Y C 1.024 176.935 175.900 0.019 0.000 1.197 35 Y CA -0.408 57.713 58.100 0.036 0.000 1.079 35 Y CB 0.763 39.225 38.460 0.004 0.000 1.298 35 Y HN 0.700 nan 8.280 nan 0.000 0.477 36 A N 0.881 123.672 122.820 -0.047 0.000 1.892 36 A HA -0.062 4.259 4.320 0.002 0.000 0.218 36 A C 1.898 179.225 177.584 -0.428 0.000 1.188 36 A CA 2.313 54.254 52.037 -0.161 0.000 0.631 36 A CB -1.732 17.274 19.000 0.010 0.000 0.822 36 A HN 1.274 nan 8.150 nan 0.000 0.447 37 G N -2.602 105.641 108.800 -0.928 0.000 2.985 37 G HA2 0.441 4.402 3.960 0.002 0.000 0.209 37 G HA3 0.441 4.402 3.960 0.002 0.000 0.209 37 G C 0.788 175.243 174.900 -0.741 0.000 1.165 37 G CA 0.814 45.490 45.100 -0.706 0.000 0.776 37 G HN 1.505 nan 8.290 nan 0.000 0.541 38 G N -1.360 106.864 108.800 -0.961 0.000 2.061 38 G HA2 0.130 4.091 3.960 0.002 0.000 0.059 38 G HA3 0.130 4.091 3.960 0.002 0.000 0.059 38 G C -1.257 173.499 174.900 -0.241 0.000 1.013 38 G CA 0.044 44.902 45.100 -0.404 0.000 1.185 38 G HN 0.644 nan 8.290 nan 0.000 0.410 39 V N 0.882 120.807 119.914 0.019 0.000 2.789 39 V HA 0.771 4.891 4.120 0.002 0.000 0.311 39 V C -0.926 175.224 176.094 0.093 0.000 1.073 39 V CA -0.576 61.755 62.300 0.051 0.000 0.921 39 V CB 1.743 33.477 31.823 -0.149 0.000 1.009 39 V HN 1.018 nan 8.190 nan 0.000 0.426 40 L N 4.180 125.381 121.223 -0.036 0.000 2.341 40 L HA 0.740 5.081 4.340 0.002 0.000 0.278 40 L C -1.459 175.240 176.870 -0.285 0.000 1.005 40 L CA 0.097 54.855 54.840 -0.137 0.000 0.818 40 L CB 1.410 43.346 42.059 -0.205 0.000 1.259 40 L HN 0.455 nan 8.230 nan 0.000 0.418 41 F N 4.748 124.724 119.950 0.042 0.000 2.449 41 F HA 0.684 5.212 4.527 0.001 0.000 0.342 41 F C -0.339 175.471 175.800 0.017 0.000 1.127 41 F CA -0.667 57.363 58.000 0.049 0.000 0.975 41 F CB 2.037 41.093 39.000 0.093 0.000 1.146 41 F HN 0.128 nan 8.300 nan 0.000 0.444 42 V N 3.028 123.054 119.914 0.187 0.000 2.569 42 V HA 0.865 4.986 4.120 0.002 0.000 0.301 42 V C -0.621 175.527 176.094 0.091 0.000 1.044 42 V CA -0.806 61.555 62.300 0.102 0.000 0.874 42 V CB 1.546 33.391 31.823 0.037 0.000 1.002 42 V HN 0.888 nan 8.190 nan 0.000 0.424 43 A N 3.056 125.923 122.820 0.078 0.000 2.435 43 A HA 0.763 5.084 4.320 0.002 0.000 0.304 43 A C -0.505 177.108 177.584 0.048 0.000 1.064 43 A CA -0.654 51.418 52.037 0.059 0.000 0.727 43 A CB 1.552 20.587 19.000 0.057 0.000 1.284 43 A HN 0.818 nan 8.150 nan 0.000 0.415 44 E N 1.268 121.492 120.200 0.040 0.000 2.104 44 E HA 0.224 4.575 4.350 0.002 0.000 0.278 44 E C -0.941 175.687 176.600 0.048 0.000 1.127 44 E CA -0.048 56.373 56.400 0.036 0.000 0.897 44 E CB 0.162 29.880 29.700 0.029 0.000 1.043 44 E HN 0.494 nan 8.360 nan 0.000 0.410 45 N N 6.080 124.808 118.700 0.047 0.000 2.571 45 N HA 0.190 4.931 4.740 0.002 0.000 0.286 45 N C -2.230 173.303 175.510 0.038 0.000 1.138 45 N CA -1.654 51.429 53.050 0.054 0.000 0.859 45 N CB 1.641 40.175 38.487 0.078 0.000 1.414 45 N HN 0.191 nan 8.380 nan 0.000 0.529 46 P HA -0.072 nan 4.420 nan 0.000 0.216 46 P C 0.530 177.835 177.300 0.007 0.000 1.153 46 P CA 0.517 63.626 63.100 0.013 0.000 0.844 46 P CB 0.180 31.884 31.700 0.007 0.000 0.787 47 S N 0.131 115.831 115.700 0.000 0.000 2.566 47 S HA -0.019 4.452 4.470 0.002 0.000 0.280 47 S C 1.491 176.093 174.600 0.002 0.000 1.343 47 S CA -0.165 58.026 58.200 -0.016 0.000 1.036 47 S CB 0.369 63.538 63.200 -0.052 0.000 0.866 47 S HN 0.211 nan 8.310 nan 0.000 0.526 48 R N 1.559 122.057 120.500 -0.004 0.000 2.279 48 R HA 0.294 4.635 4.340 0.002 0.000 0.195 48 R C 1.705 178.015 176.300 0.016 0.000 0.905 48 R CA 0.407 56.514 56.100 0.011 0.000 1.044 48 R CB -0.308 29.996 30.300 0.007 0.000 1.056 48 R HN 0.453 nan 8.270 nan 0.000 0.535 49 S N 1.152 116.848 115.700 -0.006 0.000 2.506 49 S HA 0.282 4.753 4.470 0.002 0.000 0.230 49 S C 0.582 175.182 174.600 -0.001 0.000 1.066 49 S CA -0.172 58.026 58.200 -0.003 0.000 0.940 49 S CB 0.198 63.381 63.200 -0.028 0.000 0.818 49 S HN 0.082 nan 8.310 nan 0.000 0.518 50 L N 2.986 124.163 121.223 -0.077 0.000 2.313 50 L HA 0.356 4.697 4.340 0.002 0.000 0.282 50 L C -0.095 176.847 176.870 0.120 0.000 1.092 50 L CA -0.143 54.612 54.840 -0.142 0.000 0.831 50 L CB 0.318 42.020 42.059 -0.595 0.000 1.159 50 L HN 0.187 nan 8.230 nan 0.000 0.442 51 Q N 2.889 122.898 119.800 0.350 0.000 2.266 51 Q HA 0.365 4.706 4.340 0.002 0.000 0.261 51 Q C -0.188 176.115 176.000 0.503 0.000 0.985 51 Q CA -0.778 55.234 55.803 0.349 0.000 0.873 51 Q CB 2.490 31.381 28.738 0.254 0.000 1.306 51 Q HN 0.499 nan 8.270 nan 0.000 0.447 52 K N 0.707 121.301 120.400 0.323 0.000 2.373 52 K HA 0.336 4.657 4.320 0.002 0.000 0.200 52 K C 0.043 176.660 176.600 0.029 0.000 1.054 52 K CA 0.283 56.665 56.287 0.159 0.000 1.065 52 K CB 0.882 33.399 32.500 0.029 0.000 0.886 52 K HN 0.449 nan 8.250 nan 0.000 0.546 53 I N 0.723 121.360 120.570 0.110 0.000 2.465 53 I HA 0.230 4.401 4.170 0.002 0.000 0.291 53 I C -0.647 175.553 176.117 0.138 0.000 1.014 53 I CA -0.754 60.574 61.300 0.046 0.000 1.093 53 I CB 2.113 40.147 38.000 0.057 0.000 1.267 53 I HN -0.125 nan 8.210 nan 0.000 0.431 54 S N 4.295 119.985 115.700 -0.016 0.000 2.570 54 S HA 0.301 4.772 4.470 0.002 0.000 0.270 54 S C -1.127 172.935 174.600 -0.896 0.000 1.149 54 S CA -0.708 57.257 58.200 -0.392 0.000 0.837 54 S CB 1.857 64.939 63.200 -0.197 0.000 1.124 54 S HN 0.693 nan 8.310 nan 0.000 0.465 55 E N 2.560 121.919 120.200 -1.402 0.000 2.354 55 E HA 0.308 4.659 4.350 0.002 0.000 0.269 55 E C 0.050 176.462 176.600 -0.315 0.000 1.036 55 E CA -0.312 55.530 56.400 -0.930 0.000 0.876 55 E CB 0.562 29.846 29.700 -0.693 0.000 1.009 55 E HN 0.669 nan 8.360 nan 0.000 0.416 56 L N 3.288 124.470 121.223 -0.067 0.000 2.435 56 L HA 0.250 4.590 4.340 0.002 0.000 0.195 56 L C 0.130 177.123 176.870 0.205 0.000 1.072 56 L CA 0.038 54.917 54.840 0.064 0.000 0.833 56 L CB 0.335 42.495 42.059 0.167 0.000 1.081 56 L HN 0.607 nan 8.230 nan 0.000 0.485 57 Y N -0.680 119.649 120.300 0.049 0.000 2.829 57 Y HA 0.158 4.709 4.550 0.002 0.000 0.322 57 Y C 0.567 176.520 175.900 0.089 0.000 1.357 57 Y CA -1.076 57.066 58.100 0.069 0.000 1.081 57 Y CB 0.705 39.220 38.460 0.091 0.000 1.339 57 Y HN -0.060 nan 8.280 nan 0.000 0.469 58 D N 0.307 120.581 120.400 -0.211 0.000 2.154 58 D HA -0.186 4.455 4.640 0.002 0.000 0.190 58 D C 1.002 177.347 176.300 0.076 0.000 1.003 58 D CA 1.864 55.827 54.000 -0.062 0.000 0.849 58 D CB 0.139 40.922 40.800 -0.027 0.000 0.942 58 D HN 0.319 nan 8.370 nan 0.000 0.446 59 R N -0.234 120.333 120.500 0.111 0.000 2.577 59 R HA 0.273 4.614 4.340 0.002 0.000 0.344 59 R C -0.369 176.030 176.300 0.165 0.000 1.037 59 R CA -0.154 55.990 56.100 0.073 0.000 1.102 59 R CB 0.722 30.946 30.300 -0.126 0.000 1.313 59 R HN 0.036 nan 8.270 nan 0.000 0.561 60 V N 0.221 120.274 119.914 0.231 0.000 2.495 60 V HA 0.729 4.850 4.120 0.002 0.000 0.298 60 V C 0.488 176.758 176.094 0.294 0.000 1.031 60 V CA -0.951 61.510 62.300 0.269 0.000 0.871 60 V CB 1.891 33.874 31.823 0.266 0.000 0.988 60 V HN 0.283 nan 8.190 nan 0.000 0.432 61 G N 2.491 111.517 108.800 0.377 0.000 2.511 61 G HA2 0.765 4.726 3.960 0.002 0.000 0.318 61 G HA3 0.765 4.726 3.960 0.002 0.000 0.318 61 G C -1.751 173.328 174.900 0.298 0.000 1.210 61 G CA -0.577 44.744 45.100 0.369 0.000 0.969 61 G HN 0.575 nan 8.290 nan 0.000 0.484 62 F N 0.535 120.386 119.950 -0.165 0.000 2.565 62 F HA 0.751 5.279 4.527 0.002 0.000 0.313 62 F C -0.360 175.185 175.800 -0.424 0.000 1.091 62 F CA -0.725 57.163 58.000 -0.187 0.000 0.915 62 F CB 2.178 41.113 39.000 -0.108 0.000 1.208 62 F HN 0.783 nan 8.300 nan 0.000 0.453 63 A N 3.881 126.196 122.820 -0.842 0.000 2.520 63 A HA 0.970 5.291 4.320 0.002 0.000 0.298 63 A C -1.788 175.223 177.584 -0.956 0.000 1.051 63 A CA -0.122 51.492 52.037 -0.705 0.000 0.690 63 A CB 1.375 20.186 19.000 -0.316 0.000 1.281 63 A HN 1.654 nan 8.150 nan 0.000 0.402 64 A N 0.203 122.513 122.820 -0.851 0.000 2.594 64 A HA 1.019 5.340 4.320 0.002 0.000 0.291 64 A C -0.510 176.623 177.584 -0.751 0.000 1.105 64 A CA -0.049 51.452 52.037 -0.892 0.000 0.694 64 A CB 1.377 19.679 19.000 -1.164 0.000 1.291 64 A HN 2.605 nan 8.150 nan 0.000 0.410 65 A N -0.379 122.170 122.820 -0.451 0.000 2.475 65 A HA 1.021 5.342 4.320 0.002 0.000 0.301 65 A C 0.264 177.880 177.584 0.054 0.000 1.059 65 A CA 0.254 52.192 52.037 -0.165 0.000 0.710 65 A CB 1.242 20.202 19.000 -0.067 0.000 1.288 65 A HN 2.882 nan 8.150 nan 0.000 0.408 66 G N 0.512 109.457 108.800 0.242 0.000 2.265 66 G HA2 0.131 4.091 3.960 0.002 0.000 0.246 66 G HA3 0.131 4.091 3.960 0.002 0.000 0.246 66 G C -0.605 174.497 174.900 0.337 0.000 1.299 66 G CA -0.356 44.906 45.100 0.270 0.000 1.117 66 G HN 0.841 nan 8.290 nan 0.000 0.485 67 K N 0.435 120.937 120.400 0.170 0.000 2.383 67 K HA 0.386 4.707 4.320 0.002 0.000 0.286 67 K C 1.252 177.688 176.600 -0.273 0.000 1.051 67 K CA -0.237 56.050 56.287 0.000 0.000 0.974 67 K CB 0.232 32.682 32.500 -0.084 0.000 0.968 67 K HN 0.434 nan 8.250 nan 0.000 0.475 68 F N 5.327 124.946 119.950 -0.552 0.000 2.043 68 F HA -0.338 4.190 4.527 0.001 0.000 0.297 68 F C 1.757 177.034 175.800 -0.871 0.000 1.121 68 F CA 2.638 59.946 58.000 -1.154 0.000 1.199 68 F CB -0.366 38.310 39.000 -0.540 0.000 0.968 68 F HN 0.839 nan 8.300 nan 0.000 0.478 69 N N -0.541 117.959 118.700 -0.332 0.000 2.192 69 N HA -0.243 4.498 4.740 0.002 0.000 0.188 69 N C 1.438 176.686 175.510 -0.438 0.000 1.013 69 N CA 1.809 54.668 53.050 -0.319 0.000 0.863 69 N CB -0.635 37.785 38.487 -0.112 0.000 0.990 69 N HN 0.554 nan 8.380 nan 0.000 0.430 70 E N -0.030 119.867 120.200 -0.505 0.000 2.076 70 E HA -0.106 4.245 4.350 0.002 0.000 0.190 70 E C 1.565 178.051 176.600 -0.189 0.000 0.979 70 E CA 1.153 57.206 56.400 -0.580 0.000 0.807 70 E CB -0.237 28.889 29.700 -0.957 0.000 0.761 70 E HN 0.693 nan 8.360 nan 0.000 0.454 71 F N 1.000 120.867 119.950 -0.139 0.000 2.558 71 F HA 0.138 4.666 4.527 0.001 0.000 0.298 71 F C 1.559 177.324 175.800 -0.058 0.000 1.119 71 F CA 0.678 58.684 58.000 0.010 0.000 1.451 71 F CB -0.436 38.593 39.000 0.049 0.000 1.091 71 F HN -0.146 nan 8.300 nan 0.000 0.563 72 D N 0.475 120.664 120.400 -0.352 0.000 2.149 72 D HA -0.185 4.456 4.640 0.002 0.000 0.201 72 D C 2.051 178.249 176.300 -0.171 0.000 0.972 72 D CA 1.113 54.888 54.000 -0.376 0.000 0.835 72 D CB -0.346 39.878 40.800 -0.960 0.000 0.966 72 D HN 0.187 nan 8.370 nan 0.000 0.476 73 N N -0.154 118.474 118.700 -0.120 0.000 2.043 73 N HA -0.148 4.593 4.740 0.002 0.000 0.193 73 N C 1.660 177.227 175.510 0.096 0.000 1.037 73 N CA 0.844 53.903 53.050 0.016 0.000 0.851 73 N CB -0.184 38.371 38.487 0.113 0.000 1.027 73 N HN 0.183 nan 8.380 nan 0.000 0.422 74 L N 1.787 123.129 121.223 0.199 0.000 2.083 74 L HA -0.068 4.272 4.340 0.002 0.000 0.209 74 L C 2.533 179.513 176.870 0.183 0.000 1.083 74 L CA 1.176 56.188 54.840 0.288 0.000 0.752 74 L CB -1.052 41.213 42.059 0.344 0.000 0.899 74 L HN 0.204 nan 8.230 nan 0.000 0.433 75 R N -0.436 119.985 120.500 -0.132 0.000 2.073 75 R HA -0.141 4.200 4.340 0.002 0.000 0.234 75 R C 2.417 178.565 176.300 -0.254 0.000 1.134 75 R CA 1.307 57.033 56.100 -0.624 0.000 0.952 75 R CB -0.030 29.815 30.300 -0.758 0.000 0.850 75 R HN 0.274 nan 8.270 nan 0.000 0.433 76 R N -0.683 119.741 120.500 -0.127 0.000 2.073 76 R HA -0.075 4.266 4.340 0.002 0.000 0.234 76 R C 2.400 178.694 176.300 -0.010 0.000 1.134 76 R CA 1.377 57.439 56.100 -0.062 0.000 0.952 76 R CB -0.598 29.679 30.300 -0.038 0.000 0.850 76 R HN 0.387 nan 8.270 nan 0.000 0.433 77 G N 0.111 108.930 108.800 0.032 0.000 2.450 77 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 77 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 77 G C 1.440 176.359 174.900 0.031 0.000 1.130 77 G CA 0.926 46.056 45.100 0.049 0.000 0.760 77 G HN 0.471 nan 8.290 nan 0.000 0.557 78 G N 0.845 109.660 108.800 0.025 0.000 2.394 78 G HA2 -0.080 3.880 3.960 0.002 0.000 0.215 78 G HA3 -0.080 3.880 3.960 0.002 0.000 0.215 78 G C 1.754 176.682 174.900 0.045 0.000 1.165 78 G CA 0.615 45.687 45.100 -0.047 0.000 0.784 78 G HN 0.427 nan 8.290 nan 0.000 0.535 79 I N 0.336 120.918 120.570 0.020 0.000 2.226 79 I HA -0.207 3.964 4.170 0.002 0.000 0.245 79 I C 2.839 178.993 176.117 0.062 0.000 1.100 79 I CA 1.459 62.784 61.300 0.043 0.000 1.374 79 I CB -0.150 37.844 38.000 -0.010 0.000 1.057 79 I HN 0.198 nan 8.210 nan 0.000 0.413 80 Q N 1.103 120.930 119.800 0.046 0.000 2.030 80 Q HA -0.281 4.060 4.340 0.002 0.000 0.204 80 Q C 2.109 178.135 176.000 0.043 0.000 0.986 80 Q CA 2.154 57.980 55.803 0.039 0.000 0.843 80 Q CB -0.679 28.082 28.738 0.038 0.000 0.904 80 Q HN 0.474 nan 8.270 nan 0.000 0.420 81 F N 0.242 120.149 119.950 -0.071 0.000 2.095 81 F HA -0.184 4.344 4.527 0.002 0.000 0.298 81 F C 1.956 177.694 175.800 -0.103 0.000 1.104 81 F CA 1.946 59.890 58.000 -0.093 0.000 1.232 81 F CB -0.733 38.173 39.000 -0.156 0.000 0.987 81 F HN 0.177 nan 8.300 nan 0.000 0.475 82 A N -0.051 122.782 122.820 0.022 0.000 1.877 82 A HA -0.189 4.132 4.320 0.002 0.000 0.216 82 A C 1.987 179.408 177.584 -0.271 0.000 1.186 82 A CA 1.967 53.883 52.037 -0.202 0.000 0.620 82 A CB -1.069 17.881 19.000 -0.083 0.000 0.822 82 A HN 0.455 nan 8.150 nan 0.000 0.443 83 D N -0.657 119.750 120.400 0.011 0.000 2.117 83 D HA -0.085 4.556 4.640 0.002 0.000 0.197 83 D C 2.019 178.341 176.300 0.036 0.000 0.987 83 D CA 1.804 55.887 54.000 0.138 0.000 0.829 83 D CB -0.619 40.254 40.800 0.122 0.000 0.961 83 D HN 0.388 nan 8.370 nan 0.000 0.460 84 T N 0.421 114.933 114.554 -0.069 0.000 2.746 84 T HA -0.161 4.190 4.350 0.002 0.000 0.267 84 T C 1.959 176.598 174.700 -0.102 0.000 1.039 84 T CA 1.176 63.232 62.100 -0.073 0.000 1.142 84 T CB 0.033 68.822 68.868 -0.132 0.000 0.866 84 T HN -0.022 nan 8.240 nan 0.000 0.444 85 R N 1.239 121.570 120.500 -0.282 0.000 2.081 85 R HA 0.033 4.374 4.340 0.002 0.000 0.235 85 R C 2.478 178.767 176.300 -0.019 0.000 1.131 85 R CA 1.796 57.774 56.100 -0.205 0.000 0.960 85 R CB -1.094 28.914 30.300 -0.486 0.000 0.856 85 R HN 0.392 nan 8.270 nan 0.000 0.436 86 G N -1.242 107.513 108.800 -0.074 0.000 2.443 86 G HA2 -0.277 3.684 3.960 0.002 0.000 0.219 86 G HA3 -0.277 3.684 3.960 0.002 0.000 0.219 86 G C 1.298 176.276 174.900 0.130 0.000 1.131 86 G CA 0.708 45.850 45.100 0.070 0.000 0.775 86 G HN 0.452 nan 8.290 nan 0.000 0.547 87 Y N 1.673 121.973 120.300 0.001 0.000 2.243 87 Y HA 0.282 4.832 4.550 0.001 0.000 0.293 87 Y C 2.762 178.602 175.900 -0.100 0.000 1.124 87 Y CA 0.866 58.952 58.100 -0.024 0.000 1.159 87 Y CB -0.192 38.249 38.460 -0.033 0.000 1.008 87 Y HN 0.200 nan 8.280 nan 0.000 0.527 88 A N -1.270 121.415 122.820 -0.225 0.000 2.014 88 A HA -0.010 4.311 4.320 0.002 0.000 0.218 88 A C 0.880 177.984 177.584 -0.799 0.000 1.163 88 A CA 1.366 53.099 52.037 -0.506 0.000 0.652 88 A CB -0.580 18.136 19.000 -0.475 0.000 0.808 88 A HN 0.559 nan 8.150 nan 0.000 0.449 89 Y N -1.754 118.462 120.300 -0.139 0.000 2.641 89 Y HA 0.500 5.051 4.550 0.002 0.000 0.108 89 Y C 0.178 176.023 175.900 -0.092 0.000 0.887 89 Y CA -0.200 57.835 58.100 -0.107 0.000 1.812 89 Y CB 0.128 38.536 38.460 -0.087 0.000 1.148 89 Y HN 0.216 nan 8.280 nan 0.000 0.271 90 D N -1.646 118.845 120.400 0.152 0.000 2.602 90 D HA 0.345 4.986 4.640 0.002 0.000 0.236 90 D C 0.305 176.685 176.300 0.133 0.000 1.209 90 D CA -0.507 53.546 54.000 0.089 0.000 0.831 90 D CB 1.486 42.323 40.800 0.062 0.000 1.478 90 D HN 0.150 nan 8.370 nan 0.000 0.438 91 R N 0.644 121.251 120.500 0.178 0.000 2.096 91 R HA -0.101 4.240 4.340 0.002 0.000 0.240 91 R C 1.600 178.079 176.300 0.298 0.000 1.139 91 R CA 1.150 57.448 56.100 0.330 0.000 0.952 91 R CB -0.163 30.308 30.300 0.285 0.000 0.854 91 R HN 0.355 nan 8.270 nan 0.000 0.436 92 R N 0.572 121.170 120.500 0.164 0.000 2.357 92 R HA -0.067 4.274 4.340 0.002 0.000 0.202 92 R C 0.773 177.122 176.300 0.082 0.000 1.047 92 R CA 0.634 56.789 56.100 0.091 0.000 1.034 92 R CB 0.059 30.318 30.300 -0.068 0.000 0.875 92 R HN 0.303 nan 8.270 nan 0.000 0.473 93 D N -0.341 120.103 120.400 0.074 0.000 2.350 93 D HA 0.009 4.650 4.640 0.002 0.000 0.213 93 D C -0.025 176.268 176.300 -0.011 0.000 1.031 93 D CA 0.393 54.401 54.000 0.014 0.000 0.861 93 D CB 0.605 41.398 40.800 -0.011 0.000 0.926 93 D HN -0.060 nan 8.370 nan 0.000 0.520 94 V N 1.773 121.686 119.914 -0.002 0.000 2.498 94 V HA 0.260 4.381 4.120 0.002 0.000 0.279 94 V C 0.692 176.814 176.094 0.048 0.000 1.048 94 V CA -0.008 62.237 62.300 -0.092 0.000 0.967 94 V CB 1.376 32.906 31.823 -0.488 0.000 0.988 94 V HN 0.153 nan 8.190 nan 0.000 0.473 95 T N 1.077 115.656 114.554 0.042 0.000 2.896 95 T HA 0.546 4.897 4.350 0.002 0.000 0.297 95 T C 1.111 175.846 174.700 0.058 0.000 1.108 95 T CA 0.005 62.154 62.100 0.081 0.000 1.004 95 T CB 1.803 70.710 68.868 0.065 0.000 1.159 95 T HN 0.649 nan 8.240 nan 0.000 0.499 96 G N 0.508 109.366 108.800 0.096 0.000 2.442 96 G HA2 -0.199 3.761 3.960 0.002 0.000 0.219 96 G HA3 -0.199 3.761 3.960 0.002 0.000 0.219 96 G C 1.405 176.217 174.900 -0.146 0.000 1.141 96 G CA 0.843 45.996 45.100 0.089 0.000 0.763 96 G HN 0.881 nan 8.290 nan 0.000 0.554 97 R N 0.196 120.580 120.500 -0.192 0.000 2.091 97 R HA -0.103 4.238 4.340 0.002 0.000 0.238 97 R C 2.637 178.752 176.300 -0.309 0.000 1.136 97 R CA 1.769 57.607 56.100 -0.437 0.000 0.959 97 R CB -0.320 29.891 30.300 -0.149 0.000 0.856 97 R HN 0.471 nan 8.270 nan 0.000 0.437 98 Q N -0.001 119.705 119.800 -0.157 0.000 2.050 98 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 98 Q C 2.192 178.043 176.000 -0.249 0.000 0.980 98 Q CA 1.099 56.825 55.803 -0.130 0.000 0.840 98 Q CB -0.016 28.733 28.738 0.017 0.000 0.898 98 Q HN 0.287 nan 8.270 nan 0.000 0.424 99 L N 0.331 121.434 121.223 -0.200 0.000 2.046 99 L HA -0.165 4.176 4.340 0.002 0.000 0.208 99 L C 2.403 179.109 176.870 -0.273 0.000 1.077 99 L CA 1.844 56.507 54.840 -0.296 0.000 0.747 99 L CB -1.585 40.438 42.059 -0.061 0.000 0.896 99 L HN 0.219 nan 8.230 nan 0.000 0.432 100 A N -0.134 122.574 122.820 -0.187 0.000 1.902 100 A HA -0.253 4.068 4.320 0.002 0.000 0.217 100 A C 2.178 179.672 177.584 -0.149 0.000 1.181 100 A CA 1.877 53.840 52.037 -0.123 0.000 0.623 100 A CB -0.681 18.054 19.000 -0.442 0.000 0.818 100 A HN 0.470 nan 8.150 nan 0.000 0.443 101 N N 0.321 118.872 118.700 -0.249 0.000 2.069 101 N HA -0.143 4.598 4.740 0.002 0.000 0.191 101 N C 1.714 177.086 175.510 -0.230 0.000 1.031 101 N CA 1.884 54.810 53.050 -0.207 0.000 0.852 101 N CB -0.355 38.010 38.487 -0.204 0.000 1.018 101 N HN 0.218 nan 8.380 nan 0.000 0.423 102 V N 0.513 120.192 119.914 -0.392 0.000 2.358 102 V HA -0.206 3.914 4.120 0.002 0.000 0.246 102 V C 1.889 177.781 176.094 -0.336 0.000 1.047 102 V CA 1.323 63.314 62.300 -0.515 0.000 1.035 102 V CB -0.767 30.414 31.823 -1.069 0.000 0.658 102 V HN 0.253 nan 8.190 nan 0.000 0.452 103 Y N 0.688 120.870 120.300 -0.196 0.000 2.200 103 Y HA -0.113 4.438 4.550 0.001 0.000 0.290 103 Y C 2.529 178.376 175.900 -0.088 0.000 1.137 103 Y CA 0.884 58.925 58.100 -0.098 0.000 1.163 103 Y CB -1.173 37.268 38.460 -0.032 0.000 0.988 103 Y HN 0.183 nan 8.280 nan 0.000 0.518 104 A N -0.157 122.693 122.820 0.049 0.000 1.883 104 A HA -0.327 3.993 4.320 0.002 0.000 0.217 104 A C 2.241 179.805 177.584 -0.032 0.000 1.186 104 A CA 2.127 54.158 52.037 -0.011 0.000 0.624 104 A CB -0.964 18.008 19.000 -0.046 0.000 0.822 104 A HN 0.541 nan 8.150 nan 0.000 0.444 105 Q N -1.017 118.748 119.800 -0.059 0.000 2.124 105 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 105 Q C 1.981 177.956 176.000 -0.041 0.000 0.977 105 Q CA 2.011 57.779 55.803 -0.058 0.000 0.850 105 Q CB -0.228 28.460 28.738 -0.084 0.000 0.901 105 Q HN 0.646 nan 8.270 nan 0.000 0.429 106 T N 1.059 115.590 114.554 -0.037 0.000 2.770 106 T HA -0.074 4.277 4.350 0.002 0.000 0.263 106 T C 1.800 176.484 174.700 -0.027 0.000 1.039 106 T CA 1.024 63.107 62.100 -0.029 0.000 1.142 106 T CB -0.179 68.687 68.868 -0.002 0.000 0.868 106 T HN 0.223 nan 8.240 nan 0.000 0.435 107 L N 0.815 122.043 121.223 0.008 0.000 2.046 107 L HA -0.011 4.330 4.340 0.002 0.000 0.208 107 L C 3.003 179.900 176.870 0.045 0.000 1.077 107 L CA 1.294 56.143 54.840 0.015 0.000 0.747 107 L CB -0.959 41.126 42.059 0.043 0.000 0.896 107 L HN 0.378 nan 8.230 nan 0.000 0.432 108 G N -0.853 107.955 108.800 0.013 0.000 2.440 108 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 108 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 108 G C 1.564 176.514 174.900 0.083 0.000 1.154 108 G CA 1.399 46.518 45.100 0.032 0.000 0.767 108 G HN 0.300 nan 8.290 nan 0.000 0.552 109 T N 1.174 115.748 114.554 0.032 0.000 2.777 109 T HA 0.012 4.363 4.350 0.002 0.000 0.266 109 T C 2.395 177.108 174.700 0.022 0.000 1.040 109 T CA 0.829 62.943 62.100 0.023 0.000 1.141 109 T CB -0.106 68.757 68.868 -0.009 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.444 110 I N 0.356 120.920 120.570 -0.010 0.000 2.142 110 I HA -0.143 4.028 4.170 0.002 0.000 0.240 110 I C 2.133 178.279 176.117 0.049 0.000 1.078 110 I CA 1.390 62.658 61.300 -0.053 0.000 1.343 110 I CB -0.414 37.440 38.000 -0.243 0.000 1.046 110 I HN 0.137 nan 8.210 nan 0.000 0.405 111 F N 1.522 121.473 119.950 0.002 0.000 2.154 111 F HA -0.283 4.245 4.527 0.001 0.000 0.301 111 F C 2.426 178.255 175.800 0.049 0.000 1.087 111 F CA 2.075 60.115 58.000 0.066 0.000 1.274 111 F CB -0.310 38.742 39.000 0.087 0.000 1.009 111 F HN -0.025 nan 8.300 nan 0.000 0.485 112 T N -0.912 113.719 114.554 0.129 0.000 3.010 112 T HA -0.018 4.333 4.350 0.002 0.000 0.252 112 T C 1.546 176.239 174.700 -0.012 0.000 1.047 112 T CA 1.074 63.206 62.100 0.054 0.000 1.140 112 T CB 0.041 68.975 68.868 0.110 0.000 0.885 112 T HN 0.169 nan 8.240 nan 0.000 0.464 113 E N 0.980 121.177 120.200 -0.004 0.000 2.389 113 E HA 0.204 4.555 4.350 0.002 0.000 0.199 113 E C 0.732 177.320 176.600 -0.020 0.000 0.978 113 E CA 0.178 56.571 56.400 -0.013 0.000 0.912 113 E CB 0.242 29.940 29.700 -0.004 0.000 0.907 113 E HN 0.553 nan 8.360 nan 0.000 0.494 114 Q N -0.039 119.747 119.800 -0.024 0.000 2.260 114 Q HA 0.468 4.809 4.340 0.002 0.000 0.238 114 Q C 1.011 177.000 176.000 -0.019 0.000 0.948 114 Q CA -0.010 55.788 55.803 -0.009 0.000 0.895 114 Q CB 1.432 30.179 28.738 0.015 0.000 1.218 114 Q HN 0.041 nan 8.270 nan 0.000 0.470 115 A N 2.144 124.964 122.820 -0.001 0.000 1.908 115 A HA -0.146 4.175 4.320 0.002 0.000 0.218 115 A C 0.767 178.342 177.584 -0.016 0.000 1.181 115 A CA 1.503 53.533 52.037 -0.011 0.000 0.627 115 A CB 0.055 19.057 19.000 0.003 0.000 0.818 115 A HN 0.552 nan 8.150 nan 0.000 0.445 116 K N 0.501 120.913 120.400 0.020 0.000 2.463 116 K HA 0.372 4.693 4.320 0.002 0.000 0.255 116 K C -2.975 173.675 176.600 0.084 0.000 0.942 116 K CA -2.532 53.770 56.287 0.025 0.000 0.814 116 K CB 1.862 34.384 32.500 0.036 0.000 1.122 116 K HN 0.058 nan 8.250 nan 0.000 0.425 117 P HA -0.086 nan 4.420 nan 0.000 0.270 117 P C -0.852 176.642 177.300 0.323 0.000 1.227 117 P CA -0.080 63.114 63.100 0.156 0.000 0.788 117 P CB 0.366 32.131 31.700 0.108 0.000 0.926 118 Y N 0.332 120.732 120.300 0.167 0.000 2.335 118 Y HA 0.094 4.645 4.550 0.001 0.000 0.331 118 Y C 1.226 177.215 175.900 0.149 0.000 1.094 118 Y CA -0.236 57.947 58.100 0.139 0.000 1.253 118 Y CB 0.135 38.686 38.460 0.152 0.000 1.203 118 Y HN 0.367 nan 8.280 nan 0.000 0.508 119 E N 3.543 123.835 120.200 0.153 0.000 1.979 119 E HA 0.354 4.705 4.350 0.002 0.000 0.285 119 E C -0.787 175.900 176.600 0.145 0.000 1.188 119 E CA -0.323 56.136 56.400 0.099 0.000 1.214 119 E CB 0.053 29.770 29.700 0.029 0.000 1.210 119 E HN 0.392 nan 8.360 nan 0.000 0.477 120 V N -1.430 118.615 119.914 0.219 0.000 3.188 120 V HA 0.589 4.710 4.120 0.002 0.000 0.305 120 V C -1.006 175.186 176.094 0.163 0.000 1.232 120 V CA -1.053 61.373 62.300 0.209 0.000 1.043 120 V CB 2.457 34.445 31.823 0.275 0.000 1.068 120 V HN 0.307 nan 8.190 nan 0.000 0.439 121 E N 1.429 121.663 120.200 0.057 0.000 2.278 121 E HA 0.707 5.058 4.350 0.002 0.000 0.272 121 E C -1.799 174.716 176.600 -0.143 0.000 0.890 121 E CA -0.714 55.687 56.400 0.001 0.000 0.770 121 E CB 2.110 31.821 29.700 0.019 0.000 1.212 121 E HN 0.837 nan 8.360 nan 0.000 0.415 122 L N 2.594 123.708 121.223 -0.181 0.000 2.333 122 L HA 0.695 5.035 4.340 0.002 0.000 0.269 122 L C -0.636 176.082 176.870 -0.253 0.000 1.010 122 L CA -1.220 53.403 54.840 -0.361 0.000 0.818 122 L CB 1.955 43.740 42.059 -0.456 0.000 1.306 122 L HN 0.576 nan 8.230 nan 0.000 0.430 123 C N 2.459 121.568 119.300 -0.318 0.000 2.431 123 C HA 0.768 5.229 4.460 0.002 0.000 0.321 123 C C -0.512 174.475 174.990 -0.005 0.000 1.202 123 C CA -0.340 58.630 59.018 -0.080 0.000 1.398 123 C CB 1.029 28.784 27.740 0.026 0.000 2.047 123 C HN 0.562 nan 8.230 nan 0.000 0.465 124 V N 5.703 125.719 119.914 0.170 0.000 2.417 124 V HA 0.849 4.970 4.120 0.002 0.000 0.291 124 V C 0.487 176.807 176.094 0.378 0.000 1.024 124 V CA 0.005 62.481 62.300 0.293 0.000 0.861 124 V CB 1.405 33.414 31.823 0.310 0.000 0.985 124 V HN 1.175 nan 8.190 nan 0.000 0.436 125 A N 4.110 127.177 122.820 0.413 0.000 2.401 125 A HA 0.911 5.232 4.320 0.002 0.000 0.310 125 A C -0.740 177.032 177.584 0.314 0.000 1.075 125 A CA -0.624 51.622 52.037 0.348 0.000 0.746 125 A CB 1.809 21.007 19.000 0.330 0.000 1.277 125 A HN 0.845 nan 8.150 nan 0.000 0.425 126 E N 0.711 121.047 120.200 0.226 0.000 2.292 126 E HA 0.606 4.957 4.350 0.002 0.000 0.272 126 E C -1.152 175.507 176.600 0.099 0.000 0.881 126 E CA -0.729 55.778 56.400 0.177 0.000 0.754 126 E CB 2.112 31.924 29.700 0.187 0.000 1.201 126 E HN 0.886 nan 8.360 nan 0.000 0.425 127 V N 0.427 120.379 119.914 0.063 0.000 3.103 127 V HA 0.925 5.046 4.120 0.002 0.000 0.318 127 V C 0.301 176.379 176.094 -0.026 0.000 1.114 127 V CA -0.536 61.773 62.300 0.015 0.000 1.020 127 V CB 1.135 32.965 31.823 0.013 0.000 1.085 127 V HN 0.865 nan 8.190 nan 0.000 0.446 128 A N 0.621 123.428 122.820 -0.021 0.000 2.448 128 A HA 0.354 4.675 4.320 0.002 0.000 0.239 128 A C 0.371 177.929 177.584 -0.042 0.000 1.080 128 A CA -0.164 51.867 52.037 -0.010 0.000 0.779 128 A CB -0.431 18.577 19.000 0.013 0.000 1.026 128 A HN 0.993 nan 8.150 nan 0.000 0.499 129 H N -0.679 118.437 119.070 0.076 0.000 2.607 129 H HA 0.090 4.647 4.556 0.001 0.000 0.367 129 H C -0.325 175.071 175.328 0.113 0.000 1.181 129 H CA 0.448 56.561 56.048 0.108 0.000 1.402 129 H CB 0.389 30.211 29.762 0.100 0.000 1.474 129 H HN 0.661 nan 8.280 nan 0.000 0.596 130 Y N 0.601 120.990 120.300 0.148 0.000 2.904 130 Y HA -0.065 4.487 4.550 0.003 0.000 0.336 130 Y C 1.470 177.416 175.900 0.077 0.000 1.263 130 Y CA 1.320 59.473 58.100 0.088 0.000 1.547 130 Y CB 0.017 38.525 38.460 0.079 0.000 1.272 130 Y HN 0.959 nan 8.280 nan 0.000 0.596 131 G N 3.754 112.091 108.800 -0.772 0.000 2.212 131 G HA2 -0.348 3.613 3.960 0.002 0.000 0.267 131 G HA3 -0.348 3.613 3.960 0.002 0.000 0.267 131 G C 0.123 174.906 174.900 -0.196 0.000 1.002 131 G CA 0.578 45.348 45.100 -0.550 0.000 0.729 131 G HN 0.806 nan 8.290 nan 0.000 0.517 132 E N -0.195 119.947 120.200 -0.098 0.000 2.264 132 E HA 0.715 5.066 4.350 0.002 0.000 0.260 132 E C 0.078 176.661 176.600 -0.028 0.000 0.961 132 E CA -0.171 56.219 56.400 -0.018 0.000 0.834 132 E CB 1.188 30.930 29.700 0.070 0.000 1.230 132 E HN 0.324 nan 8.360 nan 0.000 0.412 133 T N 0.406 114.954 114.554 -0.011 0.000 2.840 133 T HA 0.592 4.943 4.350 0.002 0.000 0.287 133 T C -0.704 173.996 174.700 -0.000 0.000 0.991 133 T CA -0.911 61.179 62.100 -0.017 0.000 0.964 133 T CB 1.237 70.091 68.868 -0.022 0.000 0.954 133 T HN 0.451 nan 8.240 nan 0.000 0.438 134 K N 1.960 122.358 120.400 -0.003 0.000 2.589 134 K HA 0.338 4.659 4.320 0.002 0.000 0.265 134 K C -1.070 175.525 176.600 -0.009 0.000 0.935 134 K CA -0.777 55.512 56.287 0.003 0.000 0.850 134 K CB 2.385 34.901 32.500 0.026 0.000 1.372 134 K HN 0.755 nan 8.250 nan 0.000 0.420 135 R N 3.816 124.308 120.500 -0.014 0.000 2.491 135 R HA 0.229 4.570 4.340 0.002 0.000 0.283 135 R C -2.205 174.077 176.300 -0.031 0.000 1.072 135 R CA -0.938 55.147 56.100 -0.025 0.000 1.048 135 R CB 0.389 30.668 30.300 -0.035 0.000 0.983 135 R HN 0.323 nan 8.270 nan 0.000 0.450 136 P HA -0.051 nan 4.420 nan 0.000 0.269 136 P C -1.157 176.107 177.300 -0.061 0.000 1.211 136 P CA 0.415 63.495 63.100 -0.032 0.000 0.781 136 P CB 0.535 32.213 31.700 -0.036 0.000 0.877 137 E N 0.888 121.061 120.200 -0.045 0.000 2.238 137 E HA 0.561 4.912 4.350 0.002 0.000 0.267 137 E C -0.930 175.575 176.600 -0.159 0.000 0.887 137 E CA -0.624 55.690 56.400 -0.142 0.000 0.769 137 E CB 1.349 31.026 29.700 -0.038 0.000 1.187 137 E HN 0.271 nan 8.360 nan 0.000 0.416 138 L N 2.949 123.952 121.223 -0.366 0.000 2.410 138 L HA 0.539 4.880 4.340 0.002 0.000 0.270 138 L C -1.353 175.261 176.870 -0.427 0.000 0.983 138 L CA -0.863 53.838 54.840 -0.231 0.000 0.822 138 L CB 1.069 43.028 42.059 -0.167 0.000 1.285 138 L HN 0.540 nan 8.230 nan 0.000 0.409 139 Y N 1.295 121.599 120.300 0.008 0.000 2.499 139 Y HA 0.631 5.182 4.550 0.001 0.000 0.347 139 Y C -0.252 175.640 175.900 -0.014 0.000 0.987 139 Y CA -0.778 57.318 58.100 -0.008 0.000 1.044 139 Y CB 2.338 40.807 38.460 0.016 0.000 1.245 139 Y HN 0.463 nan 8.280 nan 0.000 0.461 140 R N 2.575 123.140 120.500 0.110 0.000 2.534 140 R HA 0.766 5.107 4.340 0.002 0.000 0.301 140 R C -2.136 174.179 176.300 0.026 0.000 0.961 140 R CA -0.656 55.465 56.100 0.036 0.000 0.871 140 R CB 0.866 31.163 30.300 -0.005 0.000 1.170 140 R HN 0.689 nan 8.270 nan 0.000 0.446 141 I N 3.457 124.021 120.570 -0.009 0.000 2.406 141 I HA 0.244 4.415 4.170 0.002 0.000 0.290 141 I C 0.382 176.467 176.117 -0.054 0.000 0.999 141 I CA -0.391 60.894 61.300 -0.025 0.000 1.124 141 I CB 2.080 40.080 38.000 -0.000 0.000 1.289 141 I HN 0.711 nan 8.210 nan 0.000 0.441 142 T N 1.709 116.201 114.554 -0.103 0.000 2.816 142 T HA 0.187 4.538 4.350 0.002 0.000 0.282 142 T C 1.273 175.875 174.700 -0.163 0.000 0.993 142 T CA -0.217 61.786 62.100 -0.161 0.000 0.994 142 T CB 0.415 69.083 68.868 -0.333 0.000 1.025 142 T HN 0.600 nan 8.240 nan 0.000 0.529 143 Y N 0.641 120.928 120.300 -0.021 0.000 2.207 143 Y HA -0.097 4.454 4.550 0.001 0.000 0.287 143 Y C 2.007 177.881 175.900 -0.044 0.000 1.156 143 Y CA 1.434 59.564 58.100 0.050 0.000 1.182 143 Y CB -1.004 37.531 38.460 0.125 0.000 0.979 143 Y HN 0.694 nan 8.280 nan 0.000 0.521 144 D N -0.150 119.622 120.400 -1.047 0.000 2.348 144 D HA 0.014 4.655 4.640 0.002 0.000 0.216 144 D C 1.754 177.750 176.300 -0.508 0.000 0.970 144 D CA 1.098 54.411 54.000 -1.145 0.000 0.889 144 D CB -0.233 39.692 40.800 -1.458 0.000 0.912 144 D HN 0.645 nan 8.370 nan 0.000 0.524 145 G N -0.006 108.601 108.800 -0.322 0.000 2.159 145 G HA2 -0.245 3.716 3.960 0.002 0.000 0.227 145 G HA3 -0.245 3.716 3.960 0.002 0.000 0.227 145 G C 0.233 175.035 174.900 -0.163 0.000 0.986 145 G CA 0.172 45.173 45.100 -0.166 0.000 0.651 145 G HN 0.419 nan 8.290 nan 0.000 0.523 146 S N -0.109 115.453 115.700 -0.230 0.000 2.572 146 S HA 0.597 5.068 4.470 0.002 0.000 0.279 146 S C 0.260 174.798 174.600 -0.104 0.000 1.341 146 S CA 0.476 58.575 58.200 -0.170 0.000 1.043 146 S CB 1.727 64.804 63.200 -0.206 0.000 0.887 146 S HN 0.917 nan 8.310 nan 0.000 0.516 147 I N 0.988 121.521 120.570 -0.061 0.000 2.647 147 I HA 0.747 4.918 4.170 0.002 0.000 0.295 147 I C -1.088 175.035 176.117 0.010 0.000 1.078 147 I CA -0.753 60.541 61.300 -0.009 0.000 1.048 147 I CB 1.590 39.593 38.000 0.005 0.000 1.239 147 I HN 0.691 nan 8.210 nan 0.000 0.421 148 A N 4.959 127.802 122.820 0.039 0.000 2.449 148 A HA 0.471 4.792 4.320 0.002 0.000 0.302 148 A C -1.621 175.965 177.584 0.002 0.000 1.048 148 A CA -0.565 51.476 52.037 0.006 0.000 0.708 148 A CB 1.490 20.466 19.000 -0.039 0.000 1.274 148 A HN 0.685 nan 8.150 nan 0.000 0.410 149 D N 1.983 122.347 120.400 -0.061 0.000 2.380 149 D HA 0.288 4.929 4.640 0.002 0.000 0.230 149 D C -0.562 175.577 176.300 -0.267 0.000 1.154 149 D CA 0.144 54.010 54.000 -0.222 0.000 0.859 149 D CB 0.711 41.413 40.800 -0.162 0.000 1.045 149 D HN 0.364 nan 8.370 nan 0.000 0.495 150 E N 4.096 124.103 120.200 -0.322 0.000 2.197 150 E HA 0.217 4.568 4.350 0.002 0.000 0.281 150 E C -1.533 174.822 176.600 -0.409 0.000 0.995 150 E CA -1.828 54.369 56.400 -0.338 0.000 0.808 150 E CB 1.859 31.379 29.700 -0.300 0.000 1.093 150 E HN 0.347 nan 8.360 nan 0.000 0.394 151 P HA 0.028 nan 4.420 nan 0.000 0.234 151 P C 0.487 177.334 177.300 -0.755 0.000 1.175 151 P CA 0.923 63.651 63.100 -0.620 0.000 0.801 151 P CB 0.776 32.045 31.700 -0.719 0.000 0.891 152 H N -1.062 117.700 119.070 -0.512 0.000 2.545 152 H HA 0.280 4.837 4.556 0.001 0.000 0.251 152 H C 0.699 175.765 175.328 -0.437 0.000 0.934 152 H CA 0.496 56.161 56.048 -0.639 0.000 1.116 152 H CB 0.540 29.566 29.762 -1.226 0.000 1.439 152 H HN 0.155 nan 8.280 nan 0.000 0.445 153 F N -1.086 118.735 119.950 -0.215 0.000 2.741 153 F HA 0.623 5.151 4.527 0.001 0.000 0.311 153 F C -1.722 174.018 175.800 -0.101 0.000 1.149 153 F CA -1.389 56.531 58.000 -0.133 0.000 0.930 153 F CB 1.075 40.010 39.000 -0.108 0.000 1.312 153 F HN -0.297 nan 8.300 nan 0.000 0.450 154 V N 1.639 121.694 119.914 0.235 0.000 2.841 154 V HA 0.800 4.921 4.120 0.002 0.000 0.310 154 V C -1.171 175.030 176.094 0.178 0.000 1.090 154 V CA -0.862 61.526 62.300 0.146 0.000 0.930 154 V CB 2.053 33.904 31.823 0.048 0.000 1.014 154 V HN 0.829 nan 8.190 nan 0.000 0.425 155 V N 5.159 125.157 119.914 0.141 0.000 2.638 155 V HA 0.673 4.794 4.120 0.002 0.000 0.306 155 V C -0.467 175.658 176.094 0.051 0.000 1.052 155 V CA -0.360 61.994 62.300 0.090 0.000 0.885 155 V CB 1.827 33.702 31.823 0.087 0.000 0.999 155 V HN 0.912 nan 8.190 nan 0.000 0.424 156 M N 2.764 122.380 119.600 0.027 0.000 2.531 156 M HA 0.837 5.318 4.480 0.002 0.000 0.286 156 M C 0.074 176.379 176.300 0.008 0.000 1.232 156 M CA -0.454 54.852 55.300 0.010 0.000 0.877 156 M CB 2.477 35.062 32.600 -0.025 0.000 1.726 156 M HN 0.958 nan 8.290 nan 0.000 0.463 157 G N 0.600 109.411 108.800 0.018 0.000 2.721 157 G HA2 0.367 4.328 3.960 0.002 0.000 0.686 157 G HA3 0.367 4.328 3.960 0.002 0.000 0.686 157 G C 0.103 175.020 174.900 0.028 0.000 1.236 157 G CA -0.110 45.005 45.100 0.026 0.000 0.786 157 G HN 1.738 nan 8.290 nan 0.000 0.616 158 G N 0.343 109.162 108.800 0.032 0.000 2.582 158 G HA2 0.236 4.197 3.960 0.002 0.000 0.288 158 G HA3 0.236 4.197 3.960 0.002 0.000 0.288 158 G C 0.793 175.707 174.900 0.024 0.000 1.247 158 G CA 1.468 46.584 45.100 0.027 0.000 0.972 158 G HN 2.806 nan 8.290 nan 0.000 0.557 159 T N -1.999 112.567 114.554 0.020 0.000 2.762 159 T HA 0.566 4.916 4.350 0.002 0.000 0.303 159 T C 1.443 176.154 174.700 0.018 0.000 0.977 159 T CA 0.747 62.858 62.100 0.019 0.000 0.961 159 T CB 1.100 69.976 68.868 0.014 0.000 0.944 159 T HN 1.467 nan 8.240 nan 0.000 0.481 160 T N 0.417 114.985 114.554 0.023 0.000 2.937 160 T HA -0.040 4.311 4.350 0.002 0.000 0.260 160 T C 1.635 176.350 174.700 0.024 0.000 1.051 160 T CA 0.153 62.268 62.100 0.026 0.000 1.141 160 T CB -0.191 68.700 68.868 0.037 0.000 0.879 160 T HN 0.485 nan 8.240 nan 0.000 0.459 161 E N 2.438 122.653 120.200 0.025 0.000 2.082 161 E HA -0.149 4.202 4.350 0.002 0.000 0.215 161 E C -0.144 176.464 176.600 0.013 0.000 1.048 161 E CA 1.983 58.397 56.400 0.023 0.000 0.869 161 E CB -2.017 27.695 29.700 0.020 0.000 0.773 161 E HN 0.430 nan 8.360 nan 0.000 0.466 162 P HA -0.121 nan 4.420 nan 0.000 0.215 162 P C 1.795 179.084 177.300 -0.019 0.000 1.157 162 P CA 1.236 64.333 63.100 -0.005 0.000 0.874 162 P CB -0.159 31.539 31.700 -0.004 0.000 0.790 163 I N -1.082 119.475 120.570 -0.022 0.000 2.315 163 I HA -0.227 3.943 4.170 0.002 0.000 0.248 163 I C 2.336 178.403 176.117 -0.083 0.000 1.117 163 I CA 1.342 62.613 61.300 -0.049 0.000 1.404 163 I CB -1.036 36.943 38.000 -0.035 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.820 124.620 122.820 -0.033 0.000 1.841 164 A HA -0.231 4.090 4.320 0.002 0.000 0.216 164 A C 2.148 179.713 177.584 -0.032 0.000 1.199 164 A CA 2.128 54.165 52.037 0.000 0.000 0.621 164 A CB -0.851 18.200 19.000 0.085 0.000 0.835 164 A HN 0.426 nan 8.150 nan 0.000 0.445 165 N N 0.498 119.197 118.700 -0.001 0.000 2.069 165 N HA -0.175 4.566 4.740 0.002 0.000 0.191 165 N C 1.944 177.432 175.510 -0.038 0.000 1.031 165 N CA 1.685 54.736 53.050 0.002 0.000 0.852 165 N CB -0.718 37.774 38.487 0.008 0.000 1.018 165 N HN 0.492 nan 8.380 nan 0.000 0.423 166 A N 1.590 124.373 122.820 -0.061 0.000 1.948 166 A HA -0.129 4.192 4.320 0.002 0.000 0.220 166 A C 2.434 179.945 177.584 -0.121 0.000 1.177 166 A CA 1.160 53.152 52.037 -0.075 0.000 0.636 166 A CB -0.767 18.190 19.000 -0.073 0.000 0.815 166 A HN 0.229 nan 8.150 nan 0.000 0.449 167 L N -1.123 119.962 121.223 -0.231 0.000 2.072 167 L HA -0.143 4.198 4.340 0.002 0.000 0.205 167 L C 2.612 179.326 176.870 -0.259 0.000 1.079 167 L CA 1.759 56.349 54.840 -0.417 0.000 0.752 167 L CB -0.401 41.059 42.059 -0.998 0.000 0.906 167 L HN 0.474 nan 8.230 nan 0.000 0.436 168 K N 0.067 120.410 120.400 -0.095 0.000 2.103 168 K HA -0.203 4.118 4.320 0.002 0.000 0.207 168 K C 1.984 178.647 176.600 0.105 0.000 1.048 168 K CA 1.335 57.720 56.287 0.164 0.000 0.930 168 K CB 0.153 32.759 32.500 0.177 0.000 0.716 168 K HN 0.198 nan 8.250 nan 0.000 0.444 169 E N 0.345 120.562 120.200 0.029 0.000 2.072 169 E HA -0.111 4.240 4.350 0.002 0.000 0.191 169 E C 1.881 178.482 176.600 0.003 0.000 0.985 169 E CA 1.633 58.042 56.400 0.014 0.000 0.801 169 E CB -0.143 29.553 29.700 -0.006 0.000 0.750 169 E HN 0.430 nan 8.360 nan 0.000 0.452 170 S N -0.424 115.266 115.700 -0.017 0.000 2.556 170 S HA 0.021 4.492 4.470 0.002 0.000 0.216 170 S C 0.531 175.107 174.600 -0.041 0.000 0.970 170 S CA -0.563 57.614 58.200 -0.038 0.000 0.912 170 S CB -0.473 62.693 63.200 -0.058 0.000 0.790 170 S HN 0.163 nan 8.310 nan 0.000 0.504 171 Y N 3.493 123.754 120.300 -0.066 0.000 2.697 171 Y HA 0.408 4.959 4.550 0.001 0.000 0.349 171 Y C 0.175 176.051 175.900 -0.039 0.000 1.120 171 Y CA -1.015 57.066 58.100 -0.031 0.000 1.468 171 Y CB -0.371 38.135 38.460 0.076 0.000 1.182 171 Y HN 0.301 nan 8.280 nan 0.000 0.525 172 A N 6.836 129.181 122.820 -0.793 0.000 2.273 172 A HA 0.364 4.685 4.320 0.002 0.000 0.315 172 A C -0.287 176.831 177.584 -0.775 0.000 1.256 172 A CA -0.834 50.854 52.037 -0.582 0.000 0.851 172 A CB 0.247 19.071 19.000 -0.292 0.000 1.172 172 A HN 0.816 nan 8.150 nan 0.000 0.508 173 E N 1.947 121.811 120.200 -0.560 0.000 2.392 173 E HA 0.058 4.409 4.350 0.002 0.000 0.264 173 E C -0.142 176.386 176.600 -0.119 0.000 1.024 173 E CA -0.021 56.236 56.400 -0.240 0.000 0.903 173 E CB 0.245 29.959 29.700 0.024 0.000 0.963 173 E HN 0.682 nan 8.360 nan 0.000 0.432 174 N N -0.574 118.109 118.700 -0.028 0.000 2.741 174 N HA -0.202 4.539 4.740 0.002 0.000 0.251 174 N C -0.600 174.910 175.510 -0.000 0.000 1.112 174 N CA 0.977 54.024 53.050 -0.005 0.000 0.750 174 N CB -1.769 36.711 38.487 -0.012 0.000 1.119 174 N HN 0.557 nan 8.380 nan 0.000 0.561 175 A N 0.399 123.207 122.820 -0.020 0.000 2.466 175 A HA 0.446 4.767 4.320 0.002 0.000 0.238 175 A C 1.171 178.811 177.584 0.094 0.000 1.074 175 A CA 0.493 52.522 52.037 -0.014 0.000 0.774 175 A CB 0.286 19.242 19.000 -0.074 0.000 1.015 175 A HN 0.567 nan 8.150 nan 0.000 0.498 176 S N 1.170 116.905 115.700 0.058 0.000 2.626 176 S HA 0.236 4.707 4.470 0.002 0.000 0.257 176 S C 1.145 175.782 174.600 0.062 0.000 1.288 176 S CA 0.153 58.416 58.200 0.106 0.000 0.980 176 S CB 0.247 63.473 63.200 0.043 0.000 0.975 176 S HN 1.190 nan 8.310 nan 0.000 0.577 177 L N 1.118 122.360 121.223 0.031 0.000 1.994 177 L HA -0.024 4.317 4.340 0.002 0.000 0.208 177 L C 2.568 179.305 176.870 -0.221 0.000 1.071 177 L CA 2.511 57.183 54.840 -0.280 0.000 0.745 177 L CB -1.799 40.171 42.059 -0.147 0.000 0.892 177 L HN 0.956 nan 8.230 nan 0.000 0.431 178 T N -0.471 114.020 114.554 -0.105 0.000 2.684 178 T HA -0.181 4.170 4.350 0.002 0.000 0.267 178 T C 1.574 176.221 174.700 -0.088 0.000 1.036 178 T CA 1.582 63.631 62.100 -0.086 0.000 1.148 178 T CB -0.442 68.396 68.868 -0.050 0.000 0.863 178 T HN 0.431 nan 8.240 nan 0.000 0.436 179 D N 1.249 121.605 120.400 -0.075 0.000 2.117 179 D HA -0.038 4.602 4.640 0.002 0.000 0.197 179 D C 2.428 178.672 176.300 -0.094 0.000 0.987 179 D CA 1.290 55.247 54.000 -0.072 0.000 0.829 179 D CB -0.290 40.474 40.800 -0.059 0.000 0.961 179 D HN 0.417 nan 8.370 nan 0.000 0.460 180 A N 1.039 123.785 122.820 -0.122 0.000 1.902 180 A HA -0.144 4.177 4.320 0.002 0.000 0.217 180 A C 2.169 179.668 177.584 -0.142 0.000 1.181 180 A CA 0.907 52.861 52.037 -0.138 0.000 0.623 180 A CB -0.689 18.180 19.000 -0.218 0.000 0.818 180 A HN 0.214 nan 8.150 nan 0.000 0.443 181 L N -0.413 120.709 121.223 -0.169 0.000 1.989 181 L HA -0.155 4.186 4.340 0.002 0.000 0.211 181 L C 2.376 179.194 176.870 -0.086 0.000 1.071 181 L CA 2.213 56.976 54.840 -0.129 0.000 0.749 181 L CB -0.772 41.212 42.059 -0.124 0.000 0.890 181 L HN 0.269 nan 8.230 nan 0.000 0.431 182 R N -0.028 120.425 120.500 -0.078 0.000 2.097 182 R HA -0.141 4.200 4.340 0.002 0.000 0.236 182 R C 2.262 178.525 176.300 -0.061 0.000 1.135 182 R CA 2.266 58.330 56.100 -0.061 0.000 0.934 182 R CB -1.025 29.242 30.300 -0.056 0.000 0.846 182 R HN 0.468 nan 8.270 nan 0.000 0.431 183 I N 0.029 120.558 120.570 -0.068 0.000 2.185 183 I HA -0.375 3.796 4.170 0.002 0.000 0.246 183 I C 2.272 178.346 176.117 -0.071 0.000 1.088 183 I CA 1.689 62.947 61.300 -0.070 0.000 1.347 183 I CB -0.464 37.491 38.000 -0.076 0.000 1.041 183 I HN 0.262 nan 8.210 nan 0.000 0.415 184 A N 0.365 123.144 122.820 -0.067 0.000 1.841 184 A HA -0.126 4.195 4.320 0.002 0.000 0.214 184 A C 2.382 179.935 177.584 -0.051 0.000 1.195 184 A CA 1.642 53.642 52.037 -0.062 0.000 0.611 184 A CB -1.012 17.956 19.000 -0.052 0.000 0.835 184 A HN 0.213 nan 8.150 nan 0.000 0.443 185 V N 0.193 120.081 119.914 -0.044 0.000 2.469 185 V HA -0.274 3.846 4.120 0.002 0.000 0.251 185 V C 2.937 179.011 176.094 -0.034 0.000 1.064 185 V CA 1.940 64.220 62.300 -0.033 0.000 1.066 185 V CB -1.429 30.376 31.823 -0.031 0.000 0.667 185 V HN 0.636 nan 8.190 nan 0.000 0.461 186 A N 0.388 123.183 122.820 -0.042 0.000 1.825 186 A HA -0.058 4.263 4.320 0.002 0.000 0.214 186 A C 2.482 180.039 177.584 -0.046 0.000 1.206 186 A CA 1.914 53.926 52.037 -0.041 0.000 0.609 186 A CB -1.195 17.778 19.000 -0.045 0.000 0.851 186 A HN 0.593 nan 8.150 nan 0.000 0.445 187 A N -1.126 121.656 122.820 -0.063 0.000 2.042 187 A HA -0.141 4.180 4.320 0.002 0.000 0.222 187 A C 2.074 179.623 177.584 -0.059 0.000 1.167 187 A CA 1.963 53.955 52.037 -0.076 0.000 0.649 187 A CB -0.576 18.349 19.000 -0.125 0.000 0.809 187 A HN 0.525 nan 8.150 nan 0.000 0.457 188 L N -0.261 120.935 121.223 -0.046 0.000 2.044 188 L HA -0.068 4.273 4.340 0.002 0.000 0.205 188 L C 2.553 179.411 176.870 -0.020 0.000 1.075 188 L CA 1.812 56.635 54.840 -0.028 0.000 0.747 188 L CB -0.600 41.447 42.059 -0.019 0.000 0.903 188 L HN 0.403 nan 8.230 nan 0.000 0.435 189 R N 0.099 120.586 120.500 -0.021 0.000 2.096 189 R HA -0.010 4.331 4.340 0.002 0.000 0.235 189 R C 1.371 177.662 176.300 -0.015 0.000 1.127 189 R CA 0.648 56.739 56.100 -0.015 0.000 0.968 189 R CB -1.037 29.253 30.300 -0.016 0.000 0.861 189 R HN 0.409 nan 8.270 nan 0.000 0.440 205 V N 1.521 121.436 119.914 0.001 0.000 3.305 205 V HA 0.309 4.430 4.120 0.002 0.000 0.269 205 V C 1.853 177.952 176.094 0.008 0.000 1.157 205 V CA 2.739 65.042 62.300 0.004 0.000 1.157 205 V CB 0.151 31.975 31.823 0.002 0.000 0.772 205 V HN 1.019 nan 8.190 nan 0.000 0.498 206 A N 0.123 122.948 122.820 0.007 0.000 2.303 206 A HA 0.326 4.647 4.320 0.002 0.000 0.217 206 A C 1.707 179.297 177.584 0.011 0.000 1.205 206 A CA 0.708 52.750 52.037 0.008 0.000 0.875 206 A CB 0.023 19.026 19.000 0.005 0.000 0.910 206 A HN 0.942 nan 8.150 nan 0.000 0.501 207 S N -0.720 114.987 115.700 0.011 0.000 2.809 207 S HA 0.683 5.154 4.470 0.002 0.000 0.248 207 S C -0.283 174.329 174.600 0.020 0.000 1.071 207 S CA -0.444 57.764 58.200 0.014 0.000 1.059 207 S CB -0.462 62.744 63.200 0.010 0.000 0.923 207 S HN 0.207 nan 8.310 nan 0.000 0.516 208 L N 0.548 121.785 121.223 0.023 0.000 2.409 208 L HA 0.664 5.005 4.340 0.002 0.000 0.255 208 L C -0.910 175.985 176.870 0.041 0.000 1.027 208 L CA -0.626 54.232 54.840 0.029 0.000 0.834 208 L CB 2.477 44.547 42.059 0.020 0.000 1.426 208 L HN 0.265 nan 8.230 nan 0.000 0.411 209 E N 0.886 121.118 120.200 0.053 0.000 2.260 209 E HA 0.589 4.940 4.350 0.002 0.000 0.266 209 E C -2.029 174.617 176.600 0.075 0.000 0.887 209 E CA -0.449 55.993 56.400 0.070 0.000 0.777 209 E CB 2.519 32.274 29.700 0.091 0.000 1.205 209 E HN 0.289 nan 8.360 nan 0.000 0.414 210 V N 2.464 122.415 119.914 0.062 0.000 2.588 210 V HA 0.908 5.029 4.120 0.002 0.000 0.304 210 V C -0.610 175.501 176.094 0.028 0.000 1.042 210 V CA -0.415 61.915 62.300 0.051 0.000 0.877 210 V CB 1.493 33.324 31.823 0.013 0.000 0.996 210 V HN 0.803 nan 8.190 nan 0.000 0.425 211 A N 3.762 126.609 122.820 0.045 0.000 2.612 211 A HA 0.961 5.282 4.320 0.002 0.000 0.293 211 A C -1.147 176.447 177.584 0.016 0.000 1.075 211 A CA -0.368 51.611 52.037 -0.096 0.000 0.680 211 A CB 2.139 20.959 19.000 -0.299 0.000 1.279 211 A HN 1.692 nan 8.150 nan 0.000 0.411 212 V N -1.354 118.498 119.914 -0.102 0.000 3.040 212 V HA 0.785 4.906 4.120 0.002 0.000 0.312 212 V C -0.753 175.383 176.094 0.071 0.000 1.115 212 V CA -0.882 61.458 62.300 0.066 0.000 0.998 212 V CB 1.811 33.705 31.823 0.118 0.000 1.042 212 V HN 0.808 nan 8.190 nan 0.000 0.433 213 L N 2.796 124.139 121.223 0.201 0.000 2.287 213 L HA 0.445 4.786 4.340 0.002 0.000 0.280 213 L C -0.420 176.528 176.870 0.131 0.000 1.055 213 L CA -0.129 54.843 54.840 0.220 0.000 0.863 213 L CB 0.762 42.983 42.059 0.269 0.000 1.245 213 L HN 0.807 nan 8.230 nan 0.000 0.432 214 D N 2.713 123.179 120.400 0.110 0.000 2.365 214 D HA 0.196 4.837 4.640 0.002 0.000 0.237 214 D C 0.932 177.273 176.300 0.069 0.000 1.190 214 D CA -0.173 53.878 54.000 0.084 0.000 0.867 214 D CB 1.976 42.830 40.800 0.090 0.000 1.050 214 D HN 0.527 nan 8.370 nan 0.000 0.491 215 A N 4.400 127.235 122.820 0.024 0.000 2.125 215 A HA -0.215 4.106 4.320 0.002 0.000 0.219 215 A C 1.878 179.529 177.584 0.111 0.000 1.156 215 A CA 0.969 53.029 52.037 0.039 0.000 0.671 215 A CB -0.412 18.573 19.000 -0.024 0.000 0.794 215 A HN 0.603 nan 8.150 nan 0.000 0.459 216 N N -0.087 118.681 118.700 0.113 0.000 2.512 216 N HA -0.058 4.683 4.740 0.002 0.000 0.183 216 N C 0.361 176.027 175.510 0.260 0.000 1.073 216 N CA 0.253 53.422 53.050 0.198 0.000 0.911 216 N CB -0.112 38.451 38.487 0.126 0.000 0.964 216 N HN 0.200 nan 8.380 nan 0.000 0.447 217 R N 1.056 121.652 120.500 0.160 0.000 2.438 217 R HA 0.130 4.471 4.340 0.002 0.000 0.287 217 R C -1.409 174.903 176.300 0.020 0.000 1.077 217 R CA -1.636 54.504 56.100 0.066 0.000 1.034 217 R CB 0.112 30.449 30.300 0.061 0.000 0.993 217 R HN 0.198 nan 8.270 nan 0.000 0.459 218 P HA -0.188 nan 4.420 nan 0.000 0.215 218 P C 0.805 178.065 177.300 -0.066 0.000 1.157 218 P CA 1.628 64.495 63.100 -0.388 0.000 0.874 218 P CB 0.512 31.960 31.700 -0.421 0.000 0.790 219 R N -1.504 118.983 120.500 -0.021 0.000 2.789 219 R HA 0.200 4.540 4.340 0.002 0.000 0.166 219 R C 0.700 177.024 176.300 0.040 0.000 0.957 219 R CA -0.139 55.982 56.100 0.035 0.000 1.084 219 R CB 0.590 30.895 30.300 0.009 0.000 1.312 219 R HN -0.100 nan 8.270 nan 0.000 0.546 220 R N 1.029 121.545 120.500 0.026 0.000 2.220 220 R HA 0.264 4.605 4.340 0.002 0.000 0.340 220 R C 0.344 176.702 176.300 0.097 0.000 1.076 220 R CA 0.199 56.331 56.100 0.053 0.000 0.920 220 R CB 1.525 31.852 30.300 0.046 0.000 1.062 220 R HN 0.357 nan 8.270 nan 0.000 0.469 221 A N 4.486 127.383 122.820 0.128 0.000 2.016 221 A HA -0.065 4.256 4.320 0.002 0.000 0.217 221 A C 0.569 178.269 177.584 0.194 0.000 1.162 221 A CA 0.274 52.398 52.037 0.145 0.000 0.662 221 A CB -0.038 19.046 19.000 0.140 0.000 0.812 221 A HN 0.634 nan 8.150 nan 0.000 0.450 222 F N 0.980 120.991 119.950 0.102 0.000 2.578 222 F HA 0.391 4.919 4.527 0.001 0.000 0.376 222 F C 0.676 176.537 175.800 0.101 0.000 1.085 222 F CA 0.352 58.427 58.000 0.124 0.000 1.260 222 F CB 0.269 39.333 39.000 0.107 0.000 1.095 222 F HN 0.181 nan 8.300 nan 0.000 0.573 223 R N 5.932 126.174 120.500 -0.430 0.000 2.510 223 R HA 0.358 4.699 4.340 0.002 0.000 0.287 223 R C -1.152 174.921 176.300 -0.378 0.000 1.084 223 R CA -0.790 55.166 56.100 -0.239 0.000 0.934 223 R CB 1.106 31.359 30.300 -0.077 0.000 1.201 223 R HN 0.731 nan 8.270 nan 0.000 0.431 224 R N 4.003 124.379 120.500 -0.207 0.000 2.410 224 R HA 0.409 4.750 4.340 0.002 0.000 0.288 224 R C -0.263 176.003 176.300 -0.058 0.000 1.051 224 R CA -0.279 55.745 56.100 -0.126 0.000 1.021 224 R CB 1.032 31.341 30.300 0.015 0.000 1.032 224 R HN 0.465 nan 8.270 nan 0.000 0.481 225 I N 2.990 123.533 120.570 -0.044 0.000 2.359 225 I HA 0.219 4.390 4.170 0.002 0.000 0.284 225 I C 0.158 176.272 176.117 -0.005 0.000 1.018 225 I CA -0.281 61.005 61.300 -0.023 0.000 1.173 225 I CB 1.504 39.485 38.000 -0.033 0.000 1.326 225 I HN 0.723 nan 8.210 nan 0.000 0.462 226 T N 1.378 115.935 114.554 0.004 0.000 2.804 226 T HA 0.818 5.169 4.350 0.002 0.000 0.290 226 T C 0.549 175.255 174.700 0.009 0.000 1.099 226 T CA -0.110 61.997 62.100 0.011 0.000 1.011 226 T CB 1.633 70.514 68.868 0.022 0.000 1.291 226 T HN 0.851 nan 8.240 nan 0.000 0.523 227 G N 1.541 110.347 108.800 0.010 0.000 2.614 227 G HA2 -0.350 3.611 3.960 0.002 0.000 0.303 227 G HA3 -0.350 3.611 3.960 0.002 0.000 0.303 227 G C 1.272 176.175 174.900 0.004 0.000 1.270 227 G CA 2.114 47.218 45.100 0.008 0.000 0.988 227 G HN 2.022 nan 8.290 nan 0.000 0.551 228 S N 0.252 115.954 115.700 0.004 0.000 2.365 228 S HA -0.021 4.450 4.470 0.002 0.000 0.225 228 S C 2.769 177.369 174.600 -0.001 0.000 1.039 228 S CA 3.013 61.213 58.200 0.001 0.000 1.033 228 S CB -1.046 62.155 63.200 0.002 0.000 0.887 228 S HN 2.099 nan 8.310 nan 0.000 0.447 229 A N 2.116 124.936 122.820 0.000 0.000 1.892 229 A HA -0.058 4.263 4.320 0.002 0.000 0.218 229 A C 2.272 179.851 177.584 -0.007 0.000 1.188 229 A CA 1.861 53.897 52.037 -0.002 0.000 0.631 229 A CB -0.976 18.023 19.000 -0.000 0.000 0.822 229 A HN 0.526 nan 8.150 nan 0.000 0.447 230 L N -0.583 120.636 121.223 -0.007 0.000 2.056 230 L HA -0.156 4.185 4.340 0.002 0.000 0.207 230 L C 2.404 179.267 176.870 -0.013 0.000 1.078 230 L CA 2.740 57.573 54.840 -0.011 0.000 0.749 230 L CB -0.981 41.074 42.059 -0.006 0.000 0.901 230 L HN 0.486 nan 8.230 nan 0.000 0.433 231 Q N 0.345 120.141 119.800 -0.008 0.000 2.029 231 Q HA -0.236 4.105 4.340 0.002 0.000 0.209 231 Q C 2.213 178.206 176.000 -0.011 0.000 0.999 231 Q CA 2.703 58.501 55.803 -0.008 0.000 0.857 231 Q CB -0.851 27.884 28.738 -0.005 0.000 0.926 231 Q HN 0.608 nan 8.270 nan 0.000 0.415 232 A N -0.699 122.115 122.820 -0.010 0.000 2.084 232 A HA -0.163 4.158 4.320 0.002 0.000 0.221 232 A C 1.759 179.332 177.584 -0.017 0.000 1.161 232 A CA 1.633 53.663 52.037 -0.011 0.000 0.653 232 A CB -0.497 18.498 19.000 -0.008 0.000 0.802 232 A HN 0.420 nan 8.150 nan 0.000 0.457 233 L N -1.393 119.816 121.223 -0.022 0.000 2.477 233 L HA 0.180 4.521 4.340 0.002 0.000 0.220 233 L C 1.947 178.797 176.870 -0.034 0.000 1.106 233 L CA 0.756 55.576 54.840 -0.032 0.000 0.851 233 L CB -0.270 41.763 42.059 -0.044 0.000 0.994 233 L HN 0.306 nan 8.230 nan 0.000 0.462 234 L N -1.324 119.883 121.223 -0.027 0.000 2.446 234 L HA 0.136 4.477 4.340 0.002 0.000 0.219 234 L C 0.321 177.178 176.870 -0.022 0.000 1.116 234 L CA 0.007 54.832 54.840 -0.026 0.000 0.844 234 L CB 0.068 42.115 42.059 -0.020 0.000 0.970 234 L HN 0.129 nan 8.230 nan 0.000 0.457 235 V N 0.000 119.903 119.914 -0.019 0.000 2.409 235 V HA 0.000 4.121 4.120 0.002 0.000 0.244 235 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 235 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556