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 2ihe_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARGLNQVFLI GTLTARPDMR YTPGGLAILD LNLAGQDAFT DESGQEREVP DATA SEQUENCE WYHRVRLLGR QAEMWGDLLE KGQLIFVEGR LEYRQWEKDG EKKSEVQVRA DATA SEQUENCE EFIDPLEGRG XXXXXXXXXX XXXXXALNQV ILMGNLTRDP DLRYTPQGTA DATA SEQUENCE VVRLGLAVNE XXXXXXXXRT HFLEVQAWRE LAEWASELRK GDGLLVIGRL DATA SEQUENCE VNDXXXXXXX XXRFQTRVEA LRLERPTRGP AQAGGSRP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N -0.032 120.467 120.500 -0.003 0.000 2.040 3 R HA 0.269 4.609 4.340 0.000 0.000 0.209 3 R C 0.952 177.244 176.300 -0.013 0.000 1.281 3 R CA 1.456 57.552 56.100 -0.007 0.000 1.064 3 R CB -0.426 29.868 30.300 -0.010 0.000 0.950 3 R HN 1.194 nan 8.270 nan 0.000 0.462 4 G N 1.877 110.668 108.800 -0.016 0.000 2.319 4 G HA2 0.486 4.446 3.960 0.000 0.000 0.308 4 G HA3 0.486 4.446 3.960 0.000 0.000 0.308 4 G C -1.428 173.461 174.900 -0.018 0.000 1.117 4 G CA -0.273 44.813 45.100 -0.022 0.000 0.903 4 G HN 0.180 nan 8.290 nan 0.000 0.436 5 L N 2.382 123.591 121.223 -0.023 0.000 2.386 5 L HA 0.702 5.042 4.340 0.000 0.000 0.271 5 L C -1.126 175.718 176.870 -0.045 0.000 0.993 5 L CA -0.998 53.827 54.840 -0.025 0.000 0.819 5 L CB 2.310 44.361 42.059 -0.015 0.000 1.294 5 L HN 0.443 nan 8.230 nan 0.000 0.414 6 N N 3.934 122.596 118.700 -0.062 0.000 2.621 6 N HA 0.333 5.073 4.740 0.000 0.000 0.271 6 N C -1.849 173.577 175.510 -0.141 0.000 1.181 6 N CA -0.280 52.709 53.050 -0.101 0.000 0.805 6 N CB 1.170 39.592 38.487 -0.109 0.000 1.351 6 N HN 0.629 nan 8.380 nan 0.000 0.539 7 Q N 1.666 121.367 119.800 -0.165 0.000 2.323 7 Q HA 0.499 4.839 4.340 0.000 0.000 0.271 7 Q C -1.031 174.758 176.000 -0.352 0.000 1.048 7 Q CA -0.777 54.858 55.803 -0.279 0.000 0.792 7 Q CB 3.112 31.711 28.738 -0.232 0.000 1.280 7 Q HN 0.241 nan 8.270 nan 0.000 0.441 8 V N 3.362 122.977 119.914 -0.500 0.000 2.588 8 V HA 0.574 4.694 4.120 0.000 0.000 0.304 8 V C -1.001 174.748 176.094 -0.575 0.000 1.042 8 V CA -0.597 61.453 62.300 -0.417 0.000 0.877 8 V CB 1.574 33.209 31.823 -0.313 0.000 0.996 8 V HN 0.613 nan 8.190 nan 0.000 0.425 9 F N 5.007 124.908 119.950 -0.082 0.000 2.507 9 F HA 0.742 5.269 4.527 0.000 0.000 0.328 9 F C -0.236 175.541 175.800 -0.038 0.000 1.136 9 F CA -0.555 57.424 58.000 -0.035 0.000 0.930 9 F CB 1.745 40.814 39.000 0.115 0.000 1.166 9 F HN 0.163 nan 8.300 nan 0.000 0.436 10 L N 4.513 125.814 121.223 0.129 0.000 2.350 10 L HA 0.686 5.026 4.340 0.000 0.000 0.260 10 L C -1.008 176.027 176.870 0.275 0.000 1.015 10 L CA -0.939 53.978 54.840 0.128 0.000 0.821 10 L CB 3.131 45.185 42.059 -0.008 0.000 1.370 10 L HN 0.508 nan 8.230 nan 0.000 0.416 11 I N 0.986 121.775 120.570 0.365 0.000 2.563 11 I HA 0.596 4.766 4.170 0.000 0.000 0.285 11 I C -0.261 176.069 176.117 0.355 0.000 1.123 11 I CA -0.171 61.334 61.300 0.342 0.000 1.059 11 I CB 1.965 40.139 38.000 0.289 0.000 1.229 11 I HN 0.722 nan 8.210 nan 0.000 0.442 12 G N 2.858 111.817 108.800 0.265 0.000 2.727 12 G HA2 0.701 4.661 3.960 0.000 0.000 0.289 12 G HA3 0.701 4.661 3.960 0.000 0.000 0.289 12 G C -1.006 173.906 174.900 0.021 0.000 1.418 12 G CA -0.512 44.645 45.100 0.096 0.000 0.818 12 G HN 0.404 nan 8.290 nan 0.000 0.486 13 T N -1.135 113.375 114.554 -0.072 0.000 2.824 13 T HA 0.643 4.993 4.350 0.000 0.000 0.280 13 T C 0.114 174.801 174.700 -0.022 0.000 0.995 13 T CA -0.615 61.460 62.100 -0.042 0.000 1.009 13 T CB 1.235 70.065 68.868 -0.063 0.000 0.955 13 T HN 0.414 nan 8.240 nan 0.000 0.452 14 L N 3.765 124.988 121.223 0.000 0.000 2.455 14 L HA 0.204 4.544 4.340 0.000 0.000 0.272 14 L C 1.803 178.682 176.870 0.015 0.000 1.174 14 L CA -0.206 54.643 54.840 0.015 0.000 0.869 14 L CB 0.861 42.927 42.059 0.013 0.000 1.130 14 L HN 1.065 nan 8.230 nan 0.000 0.474 15 T N -0.746 113.826 114.554 0.031 0.000 3.086 15 T HA 0.492 4.842 4.350 0.000 0.000 0.250 15 T C 0.300 175.013 174.700 0.022 0.000 1.074 15 T CA 0.211 62.330 62.100 0.032 0.000 0.988 15 T CB 0.370 69.276 68.868 0.063 0.000 0.988 15 T HN 0.628 nan 8.240 nan 0.000 0.530 16 A N 0.719 123.553 122.820 0.022 0.000 2.601 16 A HA 0.708 5.028 4.320 0.000 0.000 0.291 16 A C -1.016 176.581 177.584 0.021 0.000 1.075 16 A CA -1.187 50.860 52.037 0.018 0.000 0.671 16 A CB 0.978 19.988 19.000 0.015 0.000 1.277 16 A HN 0.248 nan 8.150 nan 0.000 0.417 17 R N 0.787 121.299 120.500 0.021 0.000 2.347 17 R HA 0.431 4.771 4.340 0.000 0.000 0.304 17 R C -2.396 173.921 176.300 0.027 0.000 1.072 17 R CA -1.291 54.824 56.100 0.026 0.000 0.980 17 R CB 0.154 30.470 30.300 0.027 0.000 0.986 17 R HN 0.452 nan 8.270 nan 0.000 0.448 18 P HA -0.040 nan 4.420 nan 0.000 0.265 18 P C -1.270 176.047 177.300 0.028 0.000 1.193 18 P CA 0.229 63.347 63.100 0.030 0.000 0.765 18 P CB 0.586 32.308 31.700 0.037 0.000 0.823 19 D N 2.570 122.980 120.400 0.017 0.000 2.425 19 D HA 0.338 4.978 4.640 0.000 0.000 0.240 19 D C -0.210 176.086 176.300 -0.006 0.000 1.080 19 D CA -0.599 53.409 54.000 0.013 0.000 0.836 19 D CB 0.438 41.245 40.800 0.012 0.000 1.125 19 D HN 0.040 nan 8.370 nan 0.000 0.525 20 M N 3.443 123.038 119.600 -0.007 0.000 2.150 20 M HA 0.358 4.838 4.480 0.000 0.000 0.278 20 M C -0.324 175.922 176.300 -0.091 0.000 1.213 20 M CA 0.595 55.856 55.300 -0.066 0.000 1.147 20 M CB 0.322 32.902 32.600 -0.032 0.000 1.371 20 M HN 0.569 nan 8.290 nan 0.000 0.444 21 R N 0.395 120.746 120.500 -0.248 0.000 3.197 21 R HA 0.333 4.673 4.340 0.000 0.000 0.261 21 R C -2.265 173.798 176.300 -0.394 0.000 1.015 21 R CA -0.546 55.451 56.100 -0.171 0.000 0.949 21 R CB 0.626 30.881 30.300 -0.075 0.000 1.256 21 R HN 0.705 nan 8.270 nan 0.000 0.514 22 Y N 0.310 120.611 120.300 0.001 0.000 2.570 22 Y HA 0.471 5.021 4.550 0.000 0.000 0.345 22 Y C 0.580 176.475 175.900 -0.008 0.000 1.014 22 Y CA -0.442 57.656 58.100 -0.002 0.000 1.063 22 Y CB 2.400 40.859 38.460 -0.001 0.000 1.272 22 Y HN 0.687 nan 8.280 nan 0.000 0.477 23 T N -2.247 112.398 114.554 0.151 0.000 2.881 23 T HA 0.289 4.639 4.350 0.000 0.000 0.278 23 T C -2.037 172.709 174.700 0.077 0.000 0.982 23 T CA -1.832 60.314 62.100 0.076 0.000 0.989 23 T CB 1.273 70.166 68.868 0.042 0.000 1.058 23 T HN 0.338 nan 8.240 nan 0.000 0.529 24 P HA 0.045 nan 4.420 nan 0.000 0.216 24 P C 1.691 179.005 177.300 0.023 0.000 1.150 24 P CA 1.131 64.247 63.100 0.027 0.000 0.837 24 P CB -0.372 31.335 31.700 0.013 0.000 0.786 25 G N -1.880 106.936 108.800 0.027 0.000 2.511 25 G HA2 0.182 4.142 3.960 0.000 0.000 0.217 25 G HA3 0.182 4.142 3.960 0.000 0.000 0.217 25 G C 1.089 176.008 174.900 0.031 0.000 1.133 25 G CA 0.727 45.840 45.100 0.022 0.000 0.792 25 G HN 0.450 nan 8.290 nan 0.000 0.539 26 G N -1.338 107.500 108.800 0.064 0.000 2.227 26 G HA2 -0.131 3.829 3.960 0.000 0.000 0.168 26 G HA3 -0.131 3.829 3.960 0.000 0.000 0.168 26 G C 0.080 175.096 174.900 0.193 0.000 1.006 26 G CA -0.044 45.112 45.100 0.094 0.000 0.684 26 G HN 0.543 nan 8.290 nan 0.000 0.489 27 L N 2.432 123.741 121.223 0.144 0.000 2.410 27 L HA 0.754 5.094 4.340 0.000 0.000 0.273 27 L C 0.883 177.803 176.870 0.083 0.000 1.144 27 L CA 0.188 55.092 54.840 0.107 0.000 0.863 27 L CB 0.617 42.700 42.059 0.040 0.000 1.140 27 L HN 0.677 nan 8.230 nan 0.000 0.463 28 A N 6.996 129.825 122.820 0.015 0.000 2.450 28 A HA 0.562 4.882 4.320 0.000 0.000 0.255 28 A C -0.295 177.160 177.584 -0.215 0.000 1.096 28 A CA -0.129 51.730 52.037 -0.298 0.000 0.778 28 A CB -0.204 18.674 19.000 -0.203 0.000 1.031 28 A HN 0.717 nan 8.150 nan 0.000 0.494 29 I N 2.649 123.048 120.570 -0.284 0.000 2.478 29 I HA 0.335 4.505 4.170 0.000 0.000 0.287 29 I C -1.147 174.883 176.117 -0.146 0.000 1.042 29 I CA -0.520 60.685 61.300 -0.158 0.000 1.067 29 I CB 1.868 39.798 38.000 -0.116 0.000 1.233 29 I HN 0.524 nan 8.210 nan 0.000 0.431 30 L N 6.115 127.286 121.223 -0.085 0.000 2.372 30 L HA 0.558 4.898 4.340 0.000 0.000 0.274 30 L C -1.306 175.549 176.870 -0.025 0.000 0.988 30 L CA -0.039 54.771 54.840 -0.049 0.000 0.833 30 L CB 1.478 43.528 42.059 -0.014 0.000 1.236 30 L HN 0.381 nan 8.230 nan 0.000 0.410 31 D N 5.035 125.425 120.400 -0.016 0.000 2.233 31 D HA 0.564 5.204 4.640 0.000 0.000 0.240 31 D C -0.837 175.472 176.300 0.016 0.000 1.074 31 D CA 0.228 54.229 54.000 0.002 0.000 0.838 31 D CB 1.583 42.387 40.800 0.006 0.000 1.124 31 D HN 0.394 nan 8.370 nan 0.000 0.475 32 L N 2.724 123.962 121.223 0.026 0.000 2.341 32 L HA 0.448 4.788 4.340 0.000 0.000 0.278 32 L C -0.175 176.738 176.870 0.072 0.000 1.005 32 L CA -0.965 53.897 54.840 0.036 0.000 0.818 32 L CB 1.407 43.476 42.059 0.016 0.000 1.259 32 L HN 0.162 nan 8.230 nan 0.000 0.418 33 N N 5.187 123.934 118.700 0.079 0.000 2.439 33 N HA 0.483 5.223 4.740 0.000 0.000 0.249 33 N C -0.866 174.722 175.510 0.131 0.000 1.003 33 N CA -0.284 52.836 53.050 0.117 0.000 0.942 33 N CB 2.117 40.660 38.487 0.093 0.000 1.115 33 N HN 0.420 nan 8.380 nan 0.000 0.505 34 L N 1.360 122.703 121.223 0.199 0.000 2.331 34 L HA 0.786 5.126 4.340 0.000 0.000 0.275 34 L C 0.162 177.095 176.870 0.106 0.000 1.022 34 L CA -0.857 54.097 54.840 0.190 0.000 0.812 34 L CB 1.684 43.940 42.059 0.327 0.000 1.257 34 L HN 0.408 nan 8.230 nan 0.000 0.435 35 A N 1.286 123.962 122.820 -0.240 0.000 2.454 35 A HA 0.981 5.301 4.320 0.000 0.000 0.302 35 A C -0.390 176.461 177.584 -1.221 0.000 1.079 35 A CA -0.040 51.555 52.037 -0.736 0.000 0.731 35 A CB 2.028 20.779 19.000 -0.416 0.000 1.299 35 A HN 0.818 nan 8.150 nan 0.000 0.413 36 G N -0.159 107.533 108.800 -1.848 0.000 2.490 36 G HA2 0.627 4.587 3.960 0.000 0.000 0.308 36 G HA3 0.627 4.587 3.960 0.000 0.000 0.308 36 G C -1.945 172.198 174.900 -1.262 0.000 1.286 36 G CA -0.180 44.019 45.100 -1.501 0.000 0.825 36 G HN 1.266 nan 8.290 nan 0.000 0.479 37 Q N 0.033 119.482 119.800 -0.586 0.000 2.435 37 Q HA 0.528 4.868 4.340 0.000 0.000 0.282 37 Q C -2.122 173.951 176.000 0.120 0.000 1.020 37 Q CA -0.921 54.770 55.803 -0.187 0.000 0.820 37 Q CB 2.836 31.485 28.738 -0.148 0.000 1.436 37 Q HN 0.448 nan 8.270 nan 0.000 0.395 38 D N 0.999 121.523 120.400 0.206 0.000 2.362 38 D HA 0.513 5.153 4.640 0.000 0.000 0.247 38 D C -0.892 175.499 176.300 0.152 0.000 1.050 38 D CA -0.464 53.662 54.000 0.209 0.000 0.839 38 D CB 2.094 43.043 40.800 0.248 0.000 1.283 38 D HN 0.653 nan 8.370 nan 0.000 0.477 39 A N 2.135 125.022 122.820 0.111 0.000 2.774 39 A HA 0.194 4.514 4.320 0.000 0.000 0.326 39 A C 0.628 178.251 177.584 0.064 0.000 1.478 39 A CA -0.622 51.454 52.037 0.065 0.000 1.099 39 A CB -0.836 18.171 19.000 0.011 0.000 1.148 39 A HN 0.580 nan 8.150 nan 0.000 0.519 40 F N 2.761 122.711 119.950 -0.001 0.000 2.641 40 F HA 0.030 4.557 4.527 0.000 0.000 0.298 40 F C 1.029 176.806 175.800 -0.038 0.000 1.146 40 F CA 0.971 58.957 58.000 -0.025 0.000 1.464 40 F CB -0.575 38.395 39.000 -0.050 0.000 1.101 40 F HN 0.372 nan 8.300 nan 0.000 0.585 41 T N 1.026 115.210 114.554 -0.618 0.000 2.748 41 T HA 0.205 4.555 4.350 0.000 0.000 0.304 41 T C -0.235 174.270 174.700 -0.324 0.000 1.041 41 T CA 0.001 61.727 62.100 -0.624 0.000 1.033 41 T CB 0.361 69.008 68.868 -0.369 0.000 0.995 41 T HN 0.458 nan 8.240 nan 0.000 0.536 42 D N -0.602 119.642 120.400 -0.260 0.000 2.921 42 D HA 0.269 4.909 4.640 0.000 0.000 0.329 42 D C 0.159 176.392 176.300 -0.111 0.000 1.293 42 D CA 0.124 54.038 54.000 -0.143 0.000 0.964 42 D CB 1.137 41.872 40.800 -0.109 0.000 1.435 42 D HN 0.901 nan 8.370 nan 0.000 0.548 43 E N -0.441 119.715 120.200 -0.072 0.000 3.657 43 E HA -0.290 4.060 4.350 0.000 0.000 0.292 43 E C -0.158 176.409 176.600 -0.056 0.000 1.536 43 E CA 1.223 57.590 56.400 -0.055 0.000 2.225 43 E CB -1.210 28.461 29.700 -0.048 0.000 1.996 43 E HN 0.267 nan 8.360 nan 0.000 0.444 44 S N 1.374 117.046 115.700 -0.047 0.000 3.697 44 S HA 0.503 4.973 4.470 0.000 0.000 0.207 44 S C 0.885 175.455 174.600 -0.051 0.000 1.459 44 S CA 0.140 58.315 58.200 -0.043 0.000 1.122 44 S CB -0.177 63.005 63.200 -0.031 0.000 1.311 44 S HN 1.421 nan 8.310 nan 0.000 0.487 45 G N 2.057 110.816 108.800 -0.069 0.000 2.520 45 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 45 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 45 G C 0.198 175.038 174.900 -0.100 0.000 1.161 45 G CA 0.985 46.037 45.100 -0.081 0.000 0.946 45 G HN 1.330 nan 8.290 nan 0.000 0.565 46 Q N -0.962 118.791 119.800 -0.079 0.000 2.258 46 Q HA -0.188 4.152 4.340 0.000 0.000 0.167 46 Q C 0.293 176.227 176.000 -0.110 0.000 0.586 46 Q CA 3.420 59.179 55.803 -0.074 0.000 1.398 46 Q CB -1.413 27.286 28.738 -0.065 0.000 1.415 46 Q HN 1.052 nan 8.270 nan 0.000 0.903 47 E N -1.549 118.542 120.200 -0.182 0.000 2.459 47 E HA 0.754 5.104 4.350 0.000 0.000 0.275 47 E C -0.477 175.983 176.600 -0.233 0.000 0.987 47 E CA -0.666 55.550 56.400 -0.306 0.000 0.828 47 E CB 1.263 30.526 29.700 -0.729 0.000 1.428 47 E HN 0.163 nan 8.360 nan 0.000 0.457 48 R N 0.164 120.536 120.500 -0.213 0.000 3.407 48 R HA 0.508 4.848 4.340 0.000 0.000 0.249 48 R C -1.153 175.161 176.300 0.025 0.000 1.359 48 R CA -0.957 55.104 56.100 -0.064 0.000 1.012 48 R CB -0.348 29.967 30.300 0.025 0.000 1.511 48 R HN 0.578 nan 8.270 nan 0.000 0.474 49 E N 0.275 120.538 120.200 0.105 0.000 2.290 49 E HA 0.553 4.903 4.350 0.000 0.000 0.274 49 E C -0.874 175.802 176.600 0.128 0.000 0.889 49 E CA -1.292 55.188 56.400 0.132 0.000 0.760 49 E CB 2.266 32.002 29.700 0.059 0.000 1.206 49 E HN 0.485 nan 8.360 nan 0.000 0.419 50 V N -0.140 119.864 119.914 0.150 0.000 2.713 50 V HA 0.709 4.830 4.120 0.000 0.000 0.307 50 V C -2.651 173.489 176.094 0.076 0.000 1.052 50 V CA -2.415 59.949 62.300 0.106 0.000 0.967 50 V CB 0.950 32.834 31.823 0.102 0.000 1.019 50 V HN 0.637 nan 8.190 nan 0.000 0.459 51 P HA 0.472 nan 4.420 nan 0.000 0.282 51 P C -1.078 176.168 177.300 -0.090 0.000 1.259 51 P CA -0.374 62.638 63.100 -0.146 0.000 0.826 51 P CB 0.786 32.405 31.700 -0.136 0.000 1.064 52 W N 1.174 122.201 121.300 -0.454 0.000 3.022 52 W HA 0.552 5.212 4.660 -0.000 0.000 0.335 52 W C -2.358 173.668 176.519 -0.821 0.000 1.133 52 W CA -0.942 56.127 57.345 -0.461 0.000 1.219 52 W CB 0.652 29.964 29.460 -0.247 0.000 1.409 52 W HN 0.318 nan 8.180 nan 0.000 0.507 53 Y N 2.697 123.010 120.300 0.023 0.000 2.327 53 Y HA 0.338 4.888 4.550 -0.000 0.000 0.325 53 Y C -0.220 175.662 175.900 -0.031 0.000 0.999 53 Y CA -0.726 57.388 58.100 0.023 0.000 1.195 53 Y CB 1.156 39.599 38.460 -0.029 0.000 1.132 53 Y HN 0.319 nan 8.280 nan 0.000 0.455 54 H N 2.405 121.771 119.070 0.494 0.000 2.529 54 H HA 0.387 4.943 4.556 0.000 0.000 0.348 54 H C -0.647 174.820 175.328 0.232 0.000 1.079 54 H CA -0.915 55.323 56.048 0.317 0.000 1.198 54 H CB 2.365 32.237 29.762 0.183 0.000 1.521 54 H HN 0.578 nan 8.280 nan 0.000 0.514 55 R N 2.796 123.481 120.500 0.309 0.000 2.265 55 R HA 0.338 4.678 4.340 0.000 0.000 0.314 55 R C -0.586 175.793 176.300 0.131 0.000 1.053 55 R CA -0.581 55.633 56.100 0.190 0.000 0.931 55 R CB 0.404 30.799 30.300 0.159 0.000 1.024 55 R HN 0.439 nan 8.270 nan 0.000 0.457 56 V N 2.482 122.447 119.914 0.086 0.000 2.513 56 V HA 0.592 4.712 4.120 0.000 0.000 0.299 56 V C -0.585 175.510 176.094 0.001 0.000 1.035 56 V CA -1.048 61.266 62.300 0.024 0.000 0.889 56 V CB 1.641 33.464 31.823 0.001 0.000 0.988 56 V HN 0.827 nan 8.190 nan 0.000 0.440 57 R N 3.798 124.284 120.500 -0.023 0.000 2.338 57 R HA 0.736 5.076 4.340 0.000 0.000 0.317 57 R C -1.571 174.699 176.300 -0.050 0.000 0.968 57 R CA -0.741 55.340 56.100 -0.032 0.000 0.849 57 R CB 1.634 31.914 30.300 -0.033 0.000 1.128 57 R HN 0.825 nan 8.270 nan 0.000 0.448 58 L N 5.784 126.981 121.223 -0.042 0.000 2.341 58 L HA 0.530 4.870 4.340 0.000 0.000 0.278 58 L C -1.502 175.343 176.870 -0.042 0.000 1.005 58 L CA -0.517 54.299 54.840 -0.041 0.000 0.818 58 L CB 1.695 43.750 42.059 -0.007 0.000 1.259 58 L HN 0.645 nan 8.230 nan 0.000 0.418 59 L N 4.050 125.243 121.223 -0.050 0.000 2.323 59 L HA 0.908 5.249 4.340 0.000 0.000 0.265 59 L C 0.708 177.558 176.870 -0.034 0.000 1.012 59 L CA -0.380 54.430 54.840 -0.049 0.000 0.820 59 L CB 1.725 43.754 42.059 -0.050 0.000 1.334 59 L HN 0.845 nan 8.230 nan 0.000 0.427 60 G N 0.993 109.778 108.800 -0.025 0.000 2.598 60 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 60 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 60 G C 0.427 175.338 174.900 0.018 0.000 1.302 60 G CA 0.580 45.680 45.100 0.001 0.000 0.903 60 G HN 0.765 nan 8.290 nan 0.000 0.575 61 R N -0.060 120.456 120.500 0.027 0.000 2.154 61 R HA -0.134 4.206 4.340 0.000 0.000 0.248 61 R C 2.615 178.940 176.300 0.041 0.000 1.155 61 R CA 2.978 59.098 56.100 0.032 0.000 0.979 61 R CB -0.736 29.581 30.300 0.029 0.000 0.869 61 R HN 0.672 nan 8.270 nan 0.000 0.452 62 Q N -0.787 119.054 119.800 0.068 0.000 2.046 62 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 62 Q C 1.907 178.026 176.000 0.198 0.000 0.975 62 Q CA 2.116 58.017 55.803 0.162 0.000 0.836 62 Q CB -0.410 28.427 28.738 0.164 0.000 0.896 62 Q HN 0.393 nan 8.270 nan 0.000 0.428 63 A N 0.087 122.970 122.820 0.106 0.000 1.940 63 A HA -0.239 4.081 4.320 0.000 0.000 0.219 63 A C 1.969 179.588 177.584 0.057 0.000 1.176 63 A CA 1.842 53.924 52.037 0.075 0.000 0.631 63 A CB -0.708 18.276 19.000 -0.027 0.000 0.814 63 A HN 0.531 nan 8.150 nan 0.000 0.446 64 E N 0.053 120.275 120.200 0.036 0.000 2.150 64 E HA -0.161 4.189 4.350 0.000 0.000 0.193 64 E C 1.996 178.595 176.600 -0.002 0.000 0.985 64 E CA 1.613 58.038 56.400 0.041 0.000 0.814 64 E CB -0.322 29.416 29.700 0.064 0.000 0.752 64 E HN 0.793 nan 8.360 nan 0.000 0.466 65 M N -2.722 116.828 119.600 -0.083 0.000 2.595 65 M HA 0.180 4.660 4.480 0.000 0.000 0.248 65 M C 0.887 176.942 176.300 -0.407 0.000 1.119 65 M CA 0.721 55.849 55.300 -0.287 0.000 1.079 65 M CB 0.018 32.350 32.600 -0.447 0.000 1.472 65 M HN 0.017 nan 8.290 nan 0.000 0.501 66 W N 0.603 121.922 121.300 0.031 0.000 3.063 66 W HA 0.412 5.072 4.660 0.000 0.000 0.246 66 W C 1.723 178.255 176.519 0.021 0.000 1.145 66 W CA -0.218 57.145 57.345 0.029 0.000 1.510 66 W CB -0.130 29.349 29.460 0.032 0.000 0.904 66 W HN 0.206 nan 8.180 nan 0.000 0.679 67 G N 1.941 110.875 108.800 0.224 0.000 2.809 67 G HA2 0.056 4.016 3.960 0.000 0.000 0.260 67 G HA3 0.056 4.016 3.960 0.000 0.000 0.260 67 G C -0.144 174.817 174.900 0.101 0.000 0.734 67 G CA 1.434 46.608 45.100 0.124 0.000 2.020 67 G HN 0.517 nan 8.290 nan 0.000 0.578 68 D N -2.257 118.217 120.400 0.122 0.000 1.675 68 D HA -0.147 4.493 4.640 0.000 0.000 0.756 68 D C 1.473 177.836 176.300 0.105 0.000 0.603 68 D CA -0.395 53.661 54.000 0.095 0.000 1.278 68 D CB -0.629 40.217 40.800 0.076 0.000 1.227 68 D HN 0.318 nan 8.370 nan 0.000 0.412 69 L N 0.647 121.964 121.223 0.157 0.000 2.616 69 L HA 0.411 4.751 4.340 0.000 0.000 0.229 69 L C 0.165 177.135 176.870 0.167 0.000 1.110 69 L CA -0.039 54.905 54.840 0.173 0.000 0.884 69 L CB 0.097 42.306 42.059 0.249 0.000 1.115 69 L HN -0.005 nan 8.230 nan 0.000 0.481 70 L N 1.513 122.825 121.223 0.149 0.000 2.281 70 L HA 0.260 4.600 4.340 0.000 0.000 0.285 70 L C 0.146 177.053 176.870 0.062 0.000 1.074 70 L CA -0.136 54.759 54.840 0.092 0.000 0.817 70 L CB 0.717 42.813 42.059 0.061 0.000 1.168 70 L HN 0.064 nan 8.230 nan 0.000 0.434 71 E N 3.174 123.403 120.200 0.049 0.000 2.214 71 E HA 0.185 4.535 4.350 0.000 0.000 0.274 71 E C -0.518 176.097 176.600 0.025 0.000 0.977 71 E CA -0.882 55.541 56.400 0.037 0.000 0.827 71 E CB 2.133 31.855 29.700 0.036 0.000 1.130 71 E HN 0.333 nan 8.360 nan 0.000 0.394 72 K N 0.395 120.808 120.400 0.021 0.000 2.491 72 K HA 0.048 4.368 4.320 0.000 0.000 0.279 72 K C 0.747 177.354 176.600 0.011 0.000 1.026 72 K CA 1.231 57.528 56.287 0.016 0.000 1.070 72 K CB -0.133 32.375 32.500 0.014 0.000 0.887 72 K HN 0.744 nan 8.250 nan 0.000 0.481 73 G N 2.655 111.458 108.800 0.006 0.000 2.201 73 G HA2 -0.228 3.732 3.960 0.000 0.000 0.212 73 G HA3 -0.228 3.732 3.960 0.000 0.000 0.212 73 G C -0.272 174.628 174.900 -0.000 0.000 0.994 73 G CA -0.282 44.818 45.100 0.000 0.000 0.644 73 G HN 0.636 nan 8.290 nan 0.000 0.508 74 Q N 0.086 119.889 119.800 0.004 0.000 2.332 74 Q HA 0.503 4.843 4.340 0.000 0.000 0.263 74 Q C -0.149 175.850 176.000 -0.002 0.000 0.979 74 Q CA -0.364 55.440 55.803 0.002 0.000 0.885 74 Q CB 1.878 30.617 28.738 0.002 0.000 1.218 74 Q HN 0.326 nan 8.270 nan 0.000 0.405 75 L N 4.272 125.497 121.223 0.002 0.000 2.319 75 L HA 0.285 4.625 4.340 0.000 0.000 0.280 75 L C -0.945 175.936 176.870 0.018 0.000 1.099 75 L CA 0.255 55.103 54.840 0.014 0.000 0.828 75 L CB 0.504 42.574 42.059 0.017 0.000 1.150 75 L HN 0.461 nan 8.230 nan 0.000 0.442 76 I N 5.220 125.814 120.570 0.039 0.000 2.608 76 I HA 0.283 4.453 4.170 0.000 0.000 0.295 76 I C -0.738 175.458 176.117 0.132 0.000 1.049 76 I CA -0.577 60.742 61.300 0.031 0.000 1.063 76 I CB 1.580 39.560 38.000 -0.034 0.000 1.248 76 I HN 0.460 nan 8.210 nan 0.000 0.424 77 F N 6.524 126.466 119.950 -0.014 0.000 2.420 77 F HA 0.650 5.177 4.527 0.000 0.000 0.342 77 F C -0.753 175.077 175.800 0.050 0.000 1.113 77 F CA -0.635 57.387 58.000 0.038 0.000 1.059 77 F CB 1.262 40.281 39.000 0.031 0.000 1.128 77 F HN 0.109 nan 8.300 nan 0.000 0.475 78 V N 5.811 125.330 119.914 -0.657 0.000 2.555 78 V HA 0.386 4.506 4.120 0.000 0.000 0.302 78 V C -0.734 174.901 176.094 -0.765 0.000 1.038 78 V CA -0.892 61.060 62.300 -0.579 0.000 0.887 78 V CB 1.681 33.357 31.823 -0.246 0.000 0.991 78 V HN 0.770 nan 8.190 nan 0.000 0.434 79 E N 2.588 122.498 120.200 -0.482 0.000 2.185 79 E HA 0.692 5.042 4.350 0.000 0.000 0.261 79 E C -0.176 176.298 176.600 -0.210 0.000 0.879 79 E CA -0.123 56.122 56.400 -0.259 0.000 0.756 79 E CB 1.777 31.532 29.700 0.090 0.000 1.152 79 E HN 0.892 nan 8.360 nan 0.000 0.416 80 G N 3.590 112.196 108.800 -0.323 0.000 2.694 80 G HA2 0.534 4.494 3.960 0.000 0.000 0.246 80 G HA3 0.534 4.494 3.960 0.000 0.000 0.246 80 G C -1.203 173.529 174.900 -0.278 0.000 1.205 80 G CA -0.742 44.205 45.100 -0.255 0.000 0.891 80 G HN 0.588 nan 8.290 nan 0.000 0.515 81 R N -1.246 119.112 120.500 -0.237 0.000 2.733 81 R HA 0.613 4.953 4.340 0.000 0.000 0.272 81 R C -1.551 174.611 176.300 -0.230 0.000 1.029 81 R CA -0.969 54.991 56.100 -0.234 0.000 0.888 81 R CB 0.844 31.020 30.300 -0.207 0.000 1.251 81 R HN 0.417 nan 8.270 nan 0.000 0.464 82 L N 1.170 122.247 121.223 -0.244 0.000 2.305 82 L HA 0.420 4.760 4.340 0.000 0.000 0.281 82 L C -0.027 176.635 176.870 -0.346 0.000 1.085 82 L CA -0.294 54.405 54.840 -0.236 0.000 0.813 82 L CB 1.279 43.225 42.059 -0.188 0.000 1.157 82 L HN 0.589 nan 8.230 nan 0.000 0.436 83 E N 2.335 122.398 120.200 -0.228 0.000 2.176 83 E HA 0.237 4.587 4.350 0.000 0.000 0.267 83 E C -1.673 174.977 176.600 0.082 0.000 0.893 83 E CA -0.694 55.587 56.400 -0.199 0.000 0.761 83 E CB 2.385 32.038 29.700 -0.078 0.000 1.133 83 E HN 0.342 nan 8.360 nan 0.000 0.409 84 Y N 3.757 124.185 120.300 0.213 0.000 2.330 84 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 84 Y C -0.732 175.339 175.900 0.285 0.000 1.036 84 Y CA -0.504 57.760 58.100 0.272 0.000 1.125 84 Y CB 0.816 39.481 38.460 0.342 0.000 1.194 84 Y HN 0.366 nan 8.280 nan 0.000 0.469 85 R N 5.206 125.468 120.500 -0.396 0.000 2.621 85 R HA 0.320 4.660 4.340 0.000 0.000 0.284 85 R C -1.555 174.570 176.300 -0.292 0.000 0.998 85 R CA -0.888 55.117 56.100 -0.160 0.000 0.895 85 R CB 2.452 32.853 30.300 0.169 0.000 1.195 85 R HN 0.799 nan 8.270 nan 0.000 0.450 86 Q N 2.717 122.432 119.800 -0.141 0.000 2.423 86 Q HA 0.552 4.892 4.340 0.000 0.000 0.278 86 Q C -1.641 174.435 176.000 0.126 0.000 1.097 86 Q CA -0.726 54.905 55.803 -0.286 0.000 0.809 86 Q CB 2.216 30.789 28.738 -0.276 0.000 1.391 86 Q HN 0.660 nan 8.270 nan 0.000 0.428 87 W N 0.576 121.822 121.300 -0.089 0.000 2.803 87 W HA 0.521 5.181 4.660 -0.000 0.000 0.424 87 W C -1.616 174.880 176.519 -0.038 0.000 1.092 87 W CA -0.771 56.542 57.345 -0.054 0.000 1.184 87 W CB 0.706 30.136 29.460 -0.050 0.000 1.470 87 W HN 0.339 nan 8.180 nan 0.000 0.598 88 E N 1.265 121.602 120.200 0.227 0.000 2.199 88 E HA 0.296 4.646 4.350 0.000 0.000 0.265 88 E C -0.368 176.374 176.600 0.237 0.000 0.882 88 E CA -0.741 55.726 56.400 0.112 0.000 0.759 88 E CB 1.778 31.519 29.700 0.068 0.000 1.148 88 E HN 0.583 nan 8.360 nan 0.000 0.412 89 K N 1.143 121.639 120.400 0.161 0.000 3.582 89 K HA -0.124 4.196 4.320 0.000 0.000 0.257 89 K C 0.077 176.776 176.600 0.165 0.000 1.145 89 K CA 1.329 57.725 56.287 0.182 0.000 1.005 89 K CB -0.799 31.808 32.500 0.178 0.000 1.309 89 K HN 0.683 nan 8.250 nan 0.000 0.540 90 D N -2.382 118.161 120.400 0.237 0.000 2.061 90 D HA 0.087 4.727 4.640 0.000 0.000 0.314 90 D C 0.940 177.364 176.300 0.206 0.000 1.237 90 D CA 0.996 55.143 54.000 0.244 0.000 1.206 90 D CB 0.612 41.465 40.800 0.089 0.000 1.911 90 D HN 0.180 nan 8.370 nan 0.000 0.481 91 G N 0.456 109.469 108.800 0.354 0.000 3.414 91 G HA2 0.177 4.137 3.960 0.000 0.000 0.196 91 G HA3 0.177 4.137 3.960 0.000 0.000 0.196 91 G C 0.870 175.905 174.900 0.225 0.000 1.486 91 G CA 0.328 45.632 45.100 0.340 0.000 0.811 91 G HN 0.006 nan 8.290 nan 0.000 0.704 92 E N -0.361 119.989 120.200 0.250 0.000 2.016 92 E HA 0.161 4.511 4.350 0.000 0.000 0.190 92 E C 0.457 177.143 176.600 0.142 0.000 0.985 92 E CA 1.078 57.585 56.400 0.179 0.000 0.802 92 E CB 0.120 29.927 29.700 0.179 0.000 0.762 92 E HN 0.238 nan 8.360 nan 0.000 0.448 93 K N -1.065 119.412 120.400 0.129 0.000 2.587 93 K HA 0.155 4.475 4.320 0.000 0.000 0.276 93 K C 0.318 176.686 176.600 -0.387 0.000 0.956 93 K CA -0.621 55.628 56.287 -0.062 0.000 0.857 93 K CB 1.202 33.666 32.500 -0.060 0.000 1.431 93 K HN -0.249 nan 8.250 nan 0.000 0.420 94 K N 0.289 120.406 120.400 -0.471 0.000 2.270 94 K HA -0.210 4.110 4.320 0.000 0.000 0.208 94 K C 1.059 176.903 176.600 -1.260 0.000 1.041 94 K CA 1.669 57.488 56.287 -0.780 0.000 0.935 94 K CB -0.161 32.092 32.500 -0.412 0.000 0.731 94 K HN 0.570 nan 8.250 nan 0.000 0.482 95 S N -0.475 114.649 115.700 -0.960 0.000 2.625 95 S HA 0.394 4.864 4.470 0.000 0.000 0.271 95 S C -2.002 172.373 174.600 -0.376 0.000 1.161 95 S CA -0.680 56.988 58.200 -0.886 0.000 0.820 95 S CB 1.952 64.873 63.200 -0.465 0.000 1.137 95 S HN 0.271 nan 8.310 nan 0.000 0.470 96 E N 0.260 120.359 120.200 -0.169 0.000 2.390 96 E HA 0.659 5.009 4.350 0.000 0.000 0.280 96 E C -1.876 174.755 176.600 0.051 0.000 0.992 96 E CA -1.046 55.380 56.400 0.044 0.000 0.790 96 E CB 1.453 31.302 29.700 0.249 0.000 1.248 96 E HN 0.395 nan 8.360 nan 0.000 0.447 97 V N 2.252 122.206 119.914 0.066 0.000 2.487 97 V HA 0.441 4.561 4.120 0.000 0.000 0.298 97 V C -0.500 175.610 176.094 0.027 0.000 1.028 97 V CA -0.434 61.920 62.300 0.091 0.000 0.860 97 V CB 1.149 33.030 31.823 0.098 0.000 0.991 97 V HN 0.785 nan 8.190 nan 0.000 0.427 98 Q N 3.405 123.213 119.800 0.012 0.000 2.484 98 Q HA 0.839 5.179 4.340 0.000 0.000 0.285 98 Q C -1.620 174.341 176.000 -0.064 0.000 1.097 98 Q CA -0.985 54.814 55.803 -0.006 0.000 0.802 98 Q CB 2.430 31.177 28.738 0.016 0.000 1.444 98 Q HN 0.352 nan 8.270 nan 0.000 0.429 99 V N 1.527 121.396 119.914 -0.076 0.000 2.432 99 V HA 0.422 4.542 4.120 0.000 0.000 0.275 99 V C -0.332 175.702 176.094 -0.101 0.000 1.043 99 V CA -0.525 61.700 62.300 -0.126 0.000 0.925 99 V CB 0.985 32.714 31.823 -0.156 0.000 0.985 99 V HN 0.705 nan 8.190 nan 0.000 0.466 100 R N 4.398 124.821 120.500 -0.128 0.000 2.310 100 R HA 0.669 5.009 4.340 0.000 0.000 0.324 100 R C -0.270 175.943 176.300 -0.144 0.000 0.955 100 R CA -0.144 55.885 56.100 -0.118 0.000 0.830 100 R CB 1.056 31.285 30.300 -0.118 0.000 1.154 100 R HN 0.831 nan 8.270 nan 0.000 0.458 101 A N 3.857 126.599 122.820 -0.130 0.000 2.362 101 A HA 0.255 4.575 4.320 0.000 0.000 0.276 101 A C 0.155 177.624 177.584 -0.192 0.000 1.153 101 A CA -0.409 51.539 52.037 -0.148 0.000 0.813 101 A CB 0.390 19.322 19.000 -0.114 0.000 1.081 101 A HN 0.981 nan 8.150 nan 0.000 0.507 102 E N 1.233 121.275 120.200 -0.263 0.000 2.190 102 E HA 0.173 4.523 4.350 0.000 0.000 0.191 102 E C -0.838 175.279 176.600 -0.805 0.000 0.978 102 E CA 0.858 56.933 56.400 -0.541 0.000 0.839 102 E CB 0.215 29.572 29.700 -0.573 0.000 0.787 102 E HN 0.729 nan 8.360 nan 0.000 0.473 103 F N -0.347 119.582 119.950 -0.035 0.000 2.662 103 F HA 0.478 5.005 4.527 -0.000 0.000 0.312 103 F C -0.582 175.172 175.800 -0.077 0.000 1.113 103 F CA -1.445 56.560 58.000 0.009 0.000 0.951 103 F CB 1.622 40.657 39.000 0.057 0.000 1.344 103 F HN -0.233 nan 8.300 nan 0.000 0.462 104 I N -1.504 119.157 120.570 0.152 0.000 2.913 104 I HA 0.689 4.859 4.170 0.000 0.000 0.302 104 I C -2.050 174.012 176.117 -0.092 0.000 1.246 104 I CA -0.676 60.570 61.300 -0.089 0.000 1.010 104 I CB 3.001 40.834 38.000 -0.278 0.000 1.259 104 I HN 0.416 nan 8.210 nan 0.000 0.434 105 D N 4.476 124.829 120.400 -0.079 0.000 2.479 105 D HA 0.338 4.978 4.640 0.000 0.000 0.246 105 D C -2.773 173.476 176.300 -0.086 0.000 1.336 105 D CA -0.834 53.150 54.000 -0.027 0.000 0.967 105 D CB 2.670 43.605 40.800 0.225 0.000 1.275 105 D HN 0.310 nan 8.370 nan 0.000 0.577 106 P HA 0.135 nan 4.420 nan 0.000 0.268 106 P C -0.332 176.961 177.300 -0.013 0.000 1.205 106 P CA 0.044 63.055 63.100 -0.148 0.000 0.771 106 P CB 0.899 32.488 31.700 -0.185 0.000 0.858 107 L N 1.463 122.693 121.223 0.012 0.000 2.330 107 L HA 0.500 4.840 4.340 0.000 0.000 0.271 107 L C 0.631 177.513 176.870 0.020 0.000 1.013 107 L CA -1.098 53.757 54.840 0.024 0.000 0.816 107 L CB 1.282 43.358 42.059 0.028 0.000 1.287 107 L HN 0.241 nan 8.230 nan 0.000 0.435 108 E N 0.537 120.747 120.200 0.018 0.000 2.338 108 E HA 0.185 4.535 4.350 0.000 0.000 0.272 108 E C 0.774 177.379 176.600 0.009 0.000 1.029 108 E CA 0.123 56.532 56.400 0.016 0.000 0.872 108 E CB 1.579 31.288 29.700 0.015 0.000 1.015 108 E HN 0.624 nan 8.360 nan 0.000 0.417 109 G N 4.297 113.103 108.800 0.009 0.000 3.088 109 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 109 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 109 G C 0.720 175.621 174.900 0.001 0.000 1.173 109 G CA 0.511 45.613 45.100 0.004 0.000 0.779 109 G HN 0.766 nan 8.290 nan 0.000 0.540 110 R N -1.699 118.803 120.500 0.002 0.000 3.982 110 R HA -0.171 4.169 4.340 0.000 0.000 0.360 110 R C 0.854 177.155 176.300 0.002 0.000 0.241 110 R CA 1.388 57.489 56.100 0.001 0.000 1.177 110 R CB -1.417 28.881 30.300 -0.003 0.000 1.024 110 R HN 0.545 nan 8.270 nan 0.000 0.550 128 L N 1.728 123.152 121.223 0.334 0.000 2.410 128 L HA 0.861 5.201 4.340 0.000 0.000 0.270 128 L C -0.983 176.036 176.870 0.250 0.000 0.983 128 L CA -0.162 54.832 54.840 0.258 0.000 0.822 128 L CB 2.019 44.209 42.059 0.218 0.000 1.285 128 L HN 0.757 nan 8.230 nan 0.000 0.409 129 N N 4.125 122.899 118.700 0.123 0.000 2.621 129 N HA 0.320 5.060 4.740 0.000 0.000 0.271 129 N C -1.976 173.514 175.510 -0.034 0.000 1.181 129 N CA -0.287 52.708 53.050 -0.091 0.000 0.805 129 N CB 1.184 39.487 38.487 -0.306 0.000 1.351 129 N HN 0.772 nan 8.380 nan 0.000 0.539 130 Q N 2.751 122.556 119.800 0.009 0.000 2.331 130 Q HA 0.602 4.942 4.340 0.000 0.000 0.272 130 Q C -1.734 174.277 176.000 0.018 0.000 1.062 130 Q CA -0.689 55.144 55.803 0.050 0.000 0.806 130 Q CB 2.166 30.989 28.738 0.143 0.000 1.312 130 Q HN 0.280 nan 8.270 nan 0.000 0.431 131 V N 4.752 124.658 119.914 -0.013 0.000 2.789 131 V HA 0.607 4.727 4.120 0.000 0.000 0.311 131 V C -0.715 175.366 176.094 -0.021 0.000 1.073 131 V CA -0.792 61.475 62.300 -0.055 0.000 0.921 131 V CB 2.077 33.841 31.823 -0.098 0.000 1.009 131 V HN 0.808 nan 8.190 nan 0.000 0.426 132 I N 5.238 125.788 120.570 -0.034 0.000 2.500 132 I HA 0.639 4.809 4.170 0.000 0.000 0.286 132 I C -1.578 174.517 176.117 -0.037 0.000 1.063 132 I CA -0.285 61.007 61.300 -0.014 0.000 1.062 132 I CB 1.062 39.076 38.000 0.024 0.000 1.223 132 I HN 0.533 nan 8.210 nan 0.000 0.435 133 L N 7.349 128.553 121.223 -0.031 0.000 2.350 133 L HA 0.698 5.038 4.340 0.000 0.000 0.260 133 L C -0.886 175.971 176.870 -0.022 0.000 1.015 133 L CA -0.816 54.001 54.840 -0.038 0.000 0.821 133 L CB 2.363 44.394 42.059 -0.048 0.000 1.370 133 L HN 0.643 nan 8.230 nan 0.000 0.416 134 M N 0.872 120.457 119.600 -0.025 0.000 2.255 134 M HA 0.666 5.146 4.480 0.000 0.000 0.275 134 M C -1.051 175.232 176.300 -0.028 0.000 1.050 134 M CA -0.069 55.222 55.300 -0.016 0.000 0.978 134 M CB 2.002 34.598 32.600 -0.007 0.000 1.761 134 M HN 0.722 nan 8.290 nan 0.000 0.479 135 G N 2.524 111.307 108.800 -0.028 0.000 2.772 135 G HA2 0.494 4.454 3.960 0.000 0.000 0.284 135 G HA3 0.494 4.454 3.960 0.000 0.000 0.284 135 G C -1.841 173.037 174.900 -0.036 0.000 1.217 135 G CA -0.660 44.411 45.100 -0.048 0.000 0.831 135 G HN 0.612 nan 8.290 nan 0.000 0.523 136 N N 0.067 118.737 118.700 -0.050 0.000 2.240 136 N HA 0.434 5.174 4.740 0.000 0.000 0.302 136 N C -0.591 174.900 175.510 -0.031 0.000 1.106 136 N CA -0.534 52.495 53.050 -0.034 0.000 0.778 136 N CB 2.569 41.034 38.487 -0.035 0.000 1.431 136 N HN 0.291 nan 8.380 nan 0.000 0.479 137 L N 1.178 122.389 121.223 -0.020 0.000 2.453 137 L HA 0.091 4.431 4.340 0.000 0.000 0.272 137 L C 1.839 178.706 176.870 -0.005 0.000 1.182 137 L CA 0.208 55.039 54.840 -0.016 0.000 0.858 137 L CB 0.428 42.474 42.059 -0.023 0.000 1.120 137 L HN 0.743 nan 8.230 nan 0.000 0.474 138 T N -0.453 114.108 114.554 0.012 0.000 3.044 138 T HA 0.143 4.493 4.350 0.000 0.000 0.250 138 T C 0.514 175.219 174.700 0.008 0.000 1.081 138 T CA -0.229 61.893 62.100 0.037 0.000 1.040 138 T CB 0.119 69.049 68.868 0.104 0.000 0.962 138 T HN 0.758 nan 8.240 nan 0.000 0.506 139 R N -0.601 119.893 120.500 -0.010 0.000 2.747 139 R HA 0.520 4.860 4.340 0.000 0.000 0.272 139 R C -2.085 174.195 176.300 -0.032 0.000 1.032 139 R CA -1.052 55.034 56.100 -0.023 0.000 0.896 139 R CB 0.336 30.619 30.300 -0.028 0.000 1.253 139 R HN -0.162 nan 8.270 nan 0.000 0.461 140 D N 1.561 121.939 120.400 -0.037 0.000 2.372 140 D HA 0.213 4.853 4.640 0.000 0.000 0.243 140 D C -1.988 174.281 176.300 -0.051 0.000 1.121 140 D CA -0.933 53.040 54.000 -0.046 0.000 0.898 140 D CB 0.801 41.574 40.800 -0.045 0.000 1.202 140 D HN 0.264 nan 8.370 nan 0.000 0.428 141 P HA 0.027 nan 4.420 nan 0.000 0.268 141 P C -0.573 176.688 177.300 -0.065 0.000 1.208 141 P CA 0.118 63.178 63.100 -0.067 0.000 0.777 141 P CB 0.463 32.115 31.700 -0.080 0.000 0.875 142 D N 1.621 121.976 120.400 -0.075 0.000 2.446 142 D HA 0.305 4.945 4.640 0.000 0.000 0.251 142 D C -1.428 174.809 176.300 -0.105 0.000 1.137 142 D CA -0.506 53.448 54.000 -0.076 0.000 0.890 142 D CB -0.127 40.629 40.800 -0.074 0.000 1.071 142 D HN -0.003 nan 8.370 nan 0.000 0.528 143 L N 3.817 124.983 121.223 -0.096 0.000 2.292 143 L HA 0.619 4.959 4.340 0.000 0.000 0.284 143 L C -0.710 176.081 176.870 -0.132 0.000 1.065 143 L CA 0.012 54.764 54.840 -0.146 0.000 0.806 143 L CB 0.588 42.580 42.059 -0.111 0.000 1.175 143 L HN 0.338 nan 8.230 nan 0.000 0.431 144 R N 3.621 123.978 120.500 -0.237 0.000 2.855 144 R HA 0.500 4.840 4.340 0.000 0.000 0.266 144 R C -1.676 174.453 176.300 -0.284 0.000 1.034 144 R CA -0.763 55.258 56.100 -0.131 0.000 0.944 144 R CB 1.606 31.845 30.300 -0.103 0.000 1.219 144 R HN 0.535 nan 8.270 nan 0.000 0.474 145 Y N -0.568 119.721 120.300 -0.019 0.000 2.477 145 Y HA 0.287 4.837 4.550 -0.000 0.000 0.347 145 Y C 0.704 176.627 175.900 0.037 0.000 0.981 145 Y CA -0.576 57.533 58.100 0.015 0.000 1.033 145 Y CB 2.180 40.655 38.460 0.025 0.000 1.245 145 Y HN 0.612 nan 8.280 nan 0.000 0.455 146 T N -0.747 113.940 114.554 0.222 0.000 2.849 146 T HA 0.239 4.589 4.350 0.000 0.000 0.284 146 T C -2.016 172.781 174.700 0.162 0.000 1.004 146 T CA -1.772 60.438 62.100 0.184 0.000 1.021 146 T CB 1.299 70.304 68.868 0.228 0.000 1.013 146 T HN 0.331 nan 8.240 nan 0.000 0.527 147 P HA -0.153 nan 4.420 nan 0.000 0.216 147 P C 1.799 179.153 177.300 0.090 0.000 1.157 147 P CA 1.072 64.226 63.100 0.090 0.000 0.880 147 P CB 0.004 31.747 31.700 0.072 0.000 0.791 148 Q N -1.800 118.061 119.800 0.103 0.000 2.364 148 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 148 Q C 1.477 177.546 176.000 0.114 0.000 0.977 148 Q CA 1.569 57.429 55.803 0.096 0.000 0.885 148 Q CB -0.776 28.020 28.738 0.097 0.000 0.941 148 Q HN 0.388 nan 8.270 nan 0.000 0.464 149 G N 0.743 109.637 108.800 0.155 0.000 2.141 149 G HA2 -0.187 3.773 3.960 0.000 0.000 0.195 149 G HA3 -0.187 3.773 3.960 0.000 0.000 0.195 149 G C -0.113 174.973 174.900 0.310 0.000 1.012 149 G CA 0.191 45.408 45.100 0.196 0.000 0.696 149 G HN 0.240 nan 8.290 nan 0.000 0.508 150 T N 1.336 116.067 114.554 0.295 0.000 2.771 150 T HA 0.649 5.000 4.350 0.000 0.000 0.291 150 T C 0.752 175.564 174.700 0.187 0.000 0.954 150 T CA 0.499 62.772 62.100 0.288 0.000 1.045 150 T CB 1.633 70.692 68.868 0.318 0.000 0.917 150 T HN 1.358 nan 8.240 nan 0.000 0.484 151 A N 3.252 126.094 122.820 0.037 0.000 2.488 151 A HA 0.545 4.865 4.320 0.000 0.000 0.249 151 A C 0.005 177.411 177.584 -0.297 0.000 1.083 151 A CA -0.380 51.399 52.037 -0.430 0.000 0.768 151 A CB 0.246 19.050 19.000 -0.326 0.000 1.017 151 A HN 0.713 nan 8.150 nan 0.000 0.496 152 V N 3.865 123.475 119.914 -0.507 0.000 2.733 152 V HA 0.608 4.728 4.120 0.000 0.000 0.306 152 V C -1.015 174.778 176.094 -0.500 0.000 1.084 152 V CA -0.465 61.431 62.300 -0.673 0.000 0.905 152 V CB 1.939 33.123 31.823 -1.065 0.000 1.010 152 V HN 1.054 nan 8.190 nan 0.000 0.424 153 V N 7.457 127.111 119.914 -0.434 0.000 2.735 153 V HA 0.788 4.908 4.120 0.000 0.000 0.310 153 V C -0.813 175.137 176.094 -0.240 0.000 1.061 153 V CA -0.691 61.446 62.300 -0.273 0.000 0.913 153 V CB 2.166 33.887 31.823 -0.169 0.000 1.005 153 V HN 0.897 nan 8.190 nan 0.000 0.428 154 R N 5.433 125.829 120.500 -0.172 0.000 2.437 154 R HA 0.669 5.009 4.340 0.000 0.000 0.310 154 R C -1.424 174.825 176.300 -0.085 0.000 0.955 154 R CA -0.445 55.579 56.100 -0.127 0.000 0.851 154 R CB 1.461 31.693 30.300 -0.113 0.000 1.161 154 R HN 0.688 nan 8.270 nan 0.000 0.446 155 L N 0.779 121.965 121.223 -0.062 0.000 2.381 155 L HA 0.639 4.979 4.340 0.000 0.000 0.268 155 L C 0.712 177.563 176.870 -0.032 0.000 0.997 155 L CA -1.153 53.661 54.840 -0.042 0.000 0.818 155 L CB 2.389 44.433 42.059 -0.024 0.000 1.310 155 L HN 0.598 nan 8.230 nan 0.000 0.416 156 G N 2.230 111.015 108.800 -0.025 0.000 2.370 156 G HA2 0.618 4.578 3.960 0.000 0.000 0.317 156 G HA3 0.618 4.578 3.960 0.000 0.000 0.317 156 G C -1.500 173.397 174.900 -0.004 0.000 1.162 156 G CA -0.274 44.819 45.100 -0.012 0.000 0.922 156 G HN 0.319 nan 8.290 nan 0.000 0.454 157 L N 2.307 123.522 121.223 -0.013 0.000 2.365 157 L HA 0.819 5.159 4.340 0.000 0.000 0.273 157 L C 0.108 176.918 176.870 -0.101 0.000 1.000 157 L CA -0.661 54.155 54.840 -0.040 0.000 0.819 157 L CB 2.082 44.115 42.059 -0.044 0.000 1.284 157 L HN 0.623 nan 8.230 nan 0.000 0.418 158 A N 4.767 127.493 122.820 -0.157 0.000 2.271 158 A HA 0.751 5.071 4.320 0.000 0.000 0.317 158 A C -1.284 176.131 177.584 -0.280 0.000 1.245 158 A CA -0.478 51.331 52.037 -0.380 0.000 0.857 158 A CB 0.939 19.728 19.000 -0.351 0.000 1.175 158 A HN 0.453 nan 8.150 nan 0.000 0.512 159 V N 3.999 123.737 119.914 -0.294 0.000 2.444 159 V HA 0.422 4.542 4.120 0.000 0.000 0.294 159 V C -0.419 175.605 176.094 -0.117 0.000 1.022 159 V CA -0.767 61.444 62.300 -0.149 0.000 0.850 159 V CB 1.623 33.401 31.823 -0.076 0.000 0.992 159 V HN 0.884 nan 8.190 nan 0.000 0.426 160 N N 3.809 122.451 118.700 -0.096 0.000 2.576 160 N HA 0.340 5.080 4.740 0.000 0.000 0.269 160 N C -0.317 175.174 175.510 -0.032 0.000 1.058 160 N CA -0.319 52.688 53.050 -0.071 0.000 0.860 160 N CB 1.887 40.311 38.487 -0.105 0.000 1.249 160 N HN 0.732 nan 8.380 nan 0.000 0.525 171 T N 1.652 116.044 114.554 -0.271 0.000 2.859 171 T HA 0.478 4.828 4.350 0.000 0.000 0.281 171 T C -1.073 173.286 174.700 -0.569 0.000 1.005 171 T CA -0.541 61.310 62.100 -0.415 0.000 1.025 171 T CB 0.634 69.260 68.868 -0.404 0.000 0.977 171 T HN 0.311 nan 8.240 nan 0.000 0.458 172 H N 1.924 120.788 119.070 -0.343 0.000 2.466 172 H HA 0.363 4.919 4.556 0.000 0.000 0.338 172 H C -0.934 174.029 175.328 -0.608 0.000 1.091 172 H CA -0.590 55.318 56.048 -0.233 0.000 1.207 172 H CB 0.836 30.556 29.762 -0.070 0.000 1.466 172 H HN 0.446 nan 8.280 nan 0.000 0.493 173 F N 3.410 123.092 119.950 -0.447 0.000 2.404 173 F HA 0.369 4.896 4.527 -0.000 0.000 0.354 173 F C 0.153 175.698 175.800 -0.425 0.000 1.122 173 F CA -0.552 57.128 58.000 -0.533 0.000 1.080 173 F CB 0.965 39.491 39.000 -0.789 0.000 1.131 173 F HN 0.167 nan 8.300 nan 0.000 0.471 174 L N 2.089 123.256 121.223 -0.094 0.000 2.354 174 L HA 0.605 4.945 4.340 0.000 0.000 0.264 174 L C -0.611 176.239 176.870 -0.033 0.000 1.008 174 L CA -1.149 53.662 54.840 -0.049 0.000 0.819 174 L CB 2.132 44.163 42.059 -0.048 0.000 1.339 174 L HN 0.350 nan 8.230 nan 0.000 0.420 175 E N 0.994 121.181 120.200 -0.022 0.000 2.191 175 E HA 0.638 4.988 4.350 0.000 0.000 0.278 175 E C -1.357 175.230 176.600 -0.021 0.000 0.972 175 E CA -0.338 56.049 56.400 -0.022 0.000 0.804 175 E CB 1.892 31.581 29.700 -0.018 0.000 1.110 175 E HN 0.270 nan 8.360 nan 0.000 0.394 176 V N 3.526 123.426 119.914 -0.024 0.000 2.876 176 V HA 0.504 4.624 4.120 0.000 0.000 0.312 176 V C -0.700 175.374 176.094 -0.034 0.000 1.085 176 V CA -0.914 61.376 62.300 -0.017 0.000 0.945 176 V CB 1.912 33.730 31.823 -0.009 0.000 1.017 176 V HN 0.645 nan 8.190 nan 0.000 0.428 177 Q N 1.858 121.643 119.800 -0.026 0.000 2.331 177 Q HA 0.827 5.167 4.340 0.000 0.000 0.272 177 Q C -1.320 174.643 176.000 -0.061 0.000 1.062 177 Q CA -0.546 55.204 55.803 -0.089 0.000 0.806 177 Q CB 2.418 31.099 28.738 -0.096 0.000 1.312 177 Q HN 1.045 nan 8.270 nan 0.000 0.431 178 A N 2.762 125.484 122.820 -0.163 0.000 2.498 178 A HA 0.819 5.139 4.320 0.000 0.000 0.298 178 A C -2.090 175.365 177.584 -0.215 0.000 1.075 178 A CA -0.613 51.397 52.037 -0.046 0.000 0.714 178 A CB 0.971 19.986 19.000 0.025 0.000 1.299 178 A HN 0.729 nan 8.150 nan 0.000 0.407 179 W N 0.809 122.109 121.300 0.000 0.000 2.820 179 W HA 0.747 5.407 4.660 0.000 0.000 0.350 179 W C 0.926 177.449 176.519 0.007 0.000 1.116 179 W CA -0.139 57.201 57.345 -0.008 0.000 1.146 179 W CB 0.886 30.347 29.460 0.002 0.000 1.433 179 W HN 1.163 nan 8.180 nan 0.000 0.561 180 R N 0.211 120.876 120.500 0.275 0.000 3.772 180 R HA -0.354 3.986 4.340 0.000 0.000 0.480 180 R C 1.768 178.145 176.300 0.128 0.000 0.241 180 R CA 1.984 58.193 56.100 0.182 0.000 1.508 180 R CB -1.294 29.118 30.300 0.188 0.000 0.956 180 R HN 0.781 nan 8.270 nan 0.000 0.583 181 E N 1.648 121.923 120.200 0.124 0.000 2.086 181 E HA -0.236 4.114 4.350 0.000 0.000 0.200 181 E C 2.047 178.724 176.600 0.128 0.000 1.012 181 E CA 2.218 58.685 56.400 0.112 0.000 0.812 181 E CB -0.362 29.386 29.700 0.081 0.000 0.743 181 E HN 0.560 nan 8.360 nan 0.000 0.453 182 L N 0.816 122.103 121.223 0.107 0.000 2.046 182 L HA -0.164 4.176 4.340 0.000 0.000 0.208 182 L C 2.864 179.842 176.870 0.180 0.000 1.077 182 L CA 1.190 56.100 54.840 0.116 0.000 0.747 182 L CB -0.562 41.538 42.059 0.069 0.000 0.896 182 L HN 0.268 nan 8.230 nan 0.000 0.432 183 A N -0.141 122.735 122.820 0.094 0.000 1.877 183 A HA -0.227 4.093 4.320 0.000 0.000 0.216 183 A C 2.109 179.712 177.584 0.032 0.000 1.186 183 A CA 1.660 53.702 52.037 0.009 0.000 0.620 183 A CB -0.450 18.478 19.000 -0.120 0.000 0.822 183 A HN 0.455 nan 8.150 nan 0.000 0.443 184 E N -1.825 118.413 120.200 0.063 0.000 2.153 184 E HA -0.227 4.123 4.350 0.000 0.000 0.194 184 E C 1.776 178.450 176.600 0.123 0.000 0.988 184 E CA 1.219 57.665 56.400 0.077 0.000 0.811 184 E CB -0.225 29.541 29.700 0.111 0.000 0.746 184 E HN 0.895 nan 8.360 nan 0.000 0.466 185 W N 1.533 122.831 121.300 -0.003 0.000 2.407 185 W HA -0.085 4.575 4.660 -0.000 0.000 0.305 185 W C 2.327 178.839 176.519 -0.012 0.000 1.196 185 W CA 1.771 59.116 57.345 -0.000 0.000 1.311 185 W CB -0.188 29.276 29.460 0.005 0.000 1.135 185 W HN -0.030 nan 8.180 nan 0.000 0.514 186 A N 0.246 123.215 122.820 0.248 0.000 2.067 186 A HA -0.177 4.143 4.320 0.000 0.000 0.219 186 A C 2.003 179.504 177.584 -0.138 0.000 1.158 186 A CA 2.018 54.067 52.037 0.020 0.000 0.661 186 A CB -1.401 17.712 19.000 0.188 0.000 0.801 186 A HN 0.409 nan 8.150 nan 0.000 0.452 187 S N -0.593 115.048 115.700 -0.098 0.000 2.507 187 S HA -0.108 4.362 4.470 0.000 0.000 0.235 187 S C 1.426 175.941 174.600 -0.142 0.000 0.988 187 S CA 1.190 59.329 58.200 -0.102 0.000 0.944 187 S CB -0.208 62.956 63.200 -0.060 0.000 0.762 187 S HN 0.694 nan 8.310 nan 0.000 0.526 188 E N 0.105 120.164 120.200 -0.235 0.000 2.479 188 E HA 0.249 4.599 4.350 0.000 0.000 0.193 188 E C 0.035 176.462 176.600 -0.288 0.000 1.049 188 E CA -0.262 55.984 56.400 -0.257 0.000 0.870 188 E CB 0.086 29.596 29.700 -0.316 0.000 0.944 188 E HN 0.564 nan 8.360 nan 0.000 0.492 189 L N 1.005 122.045 121.223 -0.305 0.000 2.466 189 L HA 0.334 4.674 4.340 0.000 0.000 0.257 189 L C 0.439 177.220 176.870 -0.149 0.000 1.189 189 L CA -0.153 54.536 54.840 -0.251 0.000 0.813 189 L CB 0.813 42.732 42.059 -0.233 0.000 1.118 189 L HN -0.033 nan 8.230 nan 0.000 0.471 190 R N 0.401 120.833 120.500 -0.113 0.000 2.854 190 R HA 0.353 4.693 4.340 0.000 0.000 0.271 190 R C -0.896 175.369 176.300 -0.058 0.000 0.996 190 R CA -1.117 54.936 56.100 -0.078 0.000 0.961 190 R CB 1.669 31.928 30.300 -0.067 0.000 1.182 190 R HN 0.376 nan 8.270 nan 0.000 0.479 191 K N 0.609 120.982 120.400 -0.045 0.000 2.489 191 K HA 0.007 4.327 4.320 0.000 0.000 0.278 191 K C 0.611 177.194 176.600 -0.028 0.000 1.000 191 K CA 1.504 57.772 56.287 -0.033 0.000 1.012 191 K CB 0.199 32.683 32.500 -0.027 0.000 0.903 191 K HN 0.777 nan 8.250 nan 0.000 0.485 192 G N 3.001 111.787 108.800 -0.022 0.000 2.241 192 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 192 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 192 G C -0.255 174.632 174.900 -0.021 0.000 0.998 192 G CA 0.191 45.279 45.100 -0.019 0.000 0.621 192 G HN 0.738 nan 8.290 nan 0.000 0.519 193 D N 1.347 121.730 120.400 -0.027 0.000 2.400 193 D HA 0.466 5.106 4.640 0.000 0.000 0.238 193 D C 1.100 177.394 176.300 -0.011 0.000 1.157 193 D CA 1.051 55.036 54.000 -0.025 0.000 0.889 193 D CB 0.808 41.582 40.800 -0.043 0.000 1.199 193 D HN 0.501 nan 8.370 nan 0.000 0.436 194 G N 0.302 109.103 108.800 0.001 0.000 2.444 194 G HA2 0.465 4.425 3.960 0.000 0.000 0.268 194 G HA3 0.465 4.425 3.960 0.000 0.000 0.268 194 G C -0.965 173.956 174.900 0.036 0.000 1.203 194 G CA -0.198 44.908 45.100 0.011 0.000 0.835 194 G HN 0.313 nan 8.290 nan 0.000 0.543 195 L N 1.587 122.832 121.223 0.037 0.000 2.464 195 L HA 0.630 4.970 4.340 0.000 0.000 0.266 195 L C -1.319 175.581 176.870 0.049 0.000 0.965 195 L CA -0.976 53.906 54.840 0.070 0.000 0.833 195 L CB 2.219 44.321 42.059 0.072 0.000 1.296 195 L HN 0.470 nan 8.230 nan 0.000 0.405 196 L N 5.854 127.112 121.223 0.059 0.000 2.272 196 L HA 0.783 5.123 4.340 0.000 0.000 0.289 196 L C -1.250 175.633 176.870 0.021 0.000 1.032 196 L CA -0.177 54.680 54.840 0.028 0.000 0.810 196 L CB 1.589 43.660 42.059 0.021 0.000 1.205 196 L HN 0.410 nan 8.230 nan 0.000 0.422 197 V N 6.660 126.579 119.914 0.009 0.000 2.495 197 V HA 0.544 4.664 4.120 0.000 0.000 0.298 197 V C -0.138 175.954 176.094 -0.003 0.000 1.031 197 V CA -0.465 61.838 62.300 0.004 0.000 0.871 197 V CB 1.741 33.565 31.823 0.003 0.000 0.988 197 V HN 0.615 nan 8.190 nan 0.000 0.432 198 I N 3.755 124.323 120.570 -0.003 0.000 2.468 198 I HA 0.784 4.954 4.170 0.000 0.000 0.285 198 I C 0.476 176.598 176.117 0.008 0.000 1.039 198 I CA -0.044 61.258 61.300 0.003 0.000 1.074 198 I CB 1.783 39.784 38.000 0.003 0.000 1.228 198 I HN 0.832 nan 8.210 nan 0.000 0.436 199 G N 6.082 114.887 108.800 0.008 0.000 2.694 199 G HA2 0.581 4.541 3.960 0.000 0.000 0.246 199 G HA3 0.581 4.541 3.960 0.000 0.000 0.246 199 G C -1.548 173.353 174.900 0.001 0.000 1.205 199 G CA -0.728 44.382 45.100 0.016 0.000 0.891 199 G HN 0.564 nan 8.290 nan 0.000 0.515 200 R N -0.847 119.652 120.500 -0.002 0.000 2.795 200 R HA 0.756 5.096 4.340 0.000 0.000 0.275 200 R C -1.579 174.684 176.300 -0.062 0.000 0.981 200 R CA -0.872 55.203 56.100 -0.042 0.000 0.917 200 R CB 2.146 32.439 30.300 -0.011 0.000 1.202 200 R HN 0.417 nan 8.270 nan 0.000 0.469 201 L N 2.493 123.626 121.223 -0.151 0.000 2.331 201 L HA 0.356 4.696 4.340 0.000 0.000 0.278 201 L C -0.366 176.527 176.870 0.038 0.000 1.106 201 L CA -0.092 54.655 54.840 -0.154 0.000 0.824 201 L CB 1.552 43.351 42.059 -0.433 0.000 1.142 201 L HN 0.627 nan 8.230 nan 0.000 0.443 202 V N 1.981 121.968 119.914 0.122 0.000 3.074 202 V HA 0.716 4.836 4.120 0.000 0.000 0.314 202 V C -0.615 175.636 176.094 0.261 0.000 1.117 202 V CA -1.052 61.374 62.300 0.210 0.000 1.014 202 V CB 2.170 34.080 31.823 0.145 0.000 1.057 202 V HN 0.735 nan 8.190 nan 0.000 0.438 203 N N 1.473 120.333 118.700 0.268 0.000 2.417 203 N HA 0.419 5.159 4.740 0.000 0.000 0.300 203 N C -0.673 174.994 175.510 0.263 0.000 1.102 203 N CA -0.084 53.160 53.050 0.322 0.000 0.886 203 N CB 1.028 39.773 38.487 0.430 0.000 1.203 203 N HN 0.996 nan 8.380 nan 0.000 0.496 215 F N 1.624 121.600 119.950 0.042 0.000 2.154 215 F HA -0.155 4.372 4.527 -0.000 0.000 0.513 215 F C -1.955 173.885 175.800 0.065 0.000 1.289 215 F CA 0.450 58.483 58.000 0.056 0.000 1.641 215 F CB -0.376 38.658 39.000 0.057 0.000 2.760 215 F HN 0.445 nan 8.300 nan 0.000 0.706 216 Q N 3.615 123.167 119.800 -0.413 0.000 2.353 216 Q HA 0.732 5.072 4.340 0.000 0.000 0.275 216 Q C -1.579 174.240 176.000 -0.302 0.000 1.029 216 Q CA -0.936 54.642 55.803 -0.375 0.000 0.848 216 Q CB 2.221 30.882 28.738 -0.130 0.000 1.390 216 Q HN 0.660 nan 8.270 nan 0.000 0.401 217 T N 2.665 117.072 114.554 -0.245 0.000 2.733 217 T HA 0.583 4.933 4.350 0.000 0.000 0.294 217 T C -0.527 174.157 174.700 -0.027 0.000 0.956 217 T CA -0.627 61.431 62.100 -0.070 0.000 0.987 217 T CB 0.261 69.099 68.868 -0.050 0.000 0.920 217 T HN 0.684 nan 8.240 nan 0.000 0.470 218 R N 0.819 121.327 120.500 0.013 0.000 2.905 218 R HA 0.837 5.177 4.340 0.000 0.000 0.260 218 R C -1.661 174.642 176.300 0.006 0.000 1.086 218 R CA -0.991 55.112 56.100 0.005 0.000 0.978 218 R CB 0.947 31.254 30.300 0.013 0.000 1.215 218 R HN 0.283 nan 8.270 nan 0.000 0.480 219 V N 0.949 120.861 119.914 -0.003 0.000 2.435 219 V HA 0.277 4.397 4.120 0.000 0.000 0.290 219 V C -0.560 175.551 176.094 0.029 0.000 1.030 219 V CA -0.622 61.675 62.300 -0.004 0.000 0.881 219 V CB 1.314 33.122 31.823 -0.025 0.000 0.983 219 V HN 0.797 nan 8.190 nan 0.000 0.445 220 E N 3.533 123.762 120.200 0.049 0.000 2.035 220 E HA 0.576 4.926 4.350 0.000 0.000 0.271 220 E C 0.088 176.738 176.600 0.083 0.000 0.953 220 E CA -0.276 56.183 56.400 0.098 0.000 0.777 220 E CB 1.040 30.815 29.700 0.124 0.000 1.104 220 E HN 0.886 nan 8.360 nan 0.000 0.408 221 A N 4.980 127.847 122.820 0.079 0.000 2.492 221 A HA 0.166 4.486 4.320 0.000 0.000 0.254 221 A C 0.456 178.086 177.584 0.077 0.000 1.091 221 A CA 0.061 52.134 52.037 0.060 0.000 0.768 221 A CB 0.170 19.199 19.000 0.048 0.000 1.028 221 A HN 0.895 nan 8.150 nan 0.000 0.498 222 L N 1.340 122.592 121.223 0.049 0.000 2.515 222 L HA 0.312 4.652 4.340 0.000 0.000 0.223 222 L C 1.125 178.001 176.870 0.009 0.000 1.079 222 L CA 0.421 55.288 54.840 0.045 0.000 0.857 222 L CB 0.073 42.157 42.059 0.040 0.000 1.050 222 L HN 0.785 nan 8.230 nan 0.000 0.476 223 R N 0.416 120.909 120.500 -0.012 0.000 2.604 223 R HA 0.669 5.009 4.340 0.000 0.000 0.270 223 R C -2.005 174.247 176.300 -0.080 0.000 1.052 223 R CA -0.462 55.602 56.100 -0.060 0.000 0.902 223 R CB 1.650 31.918 30.300 -0.054 0.000 1.233 223 R HN -0.081 nan 8.270 nan 0.000 0.455 224 L N 2.885 124.002 121.223 -0.176 0.000 2.431 224 L HA 0.617 4.957 4.340 0.000 0.000 0.266 224 L C -0.881 175.775 176.870 -0.358 0.000 0.978 224 L CA -0.961 53.767 54.840 -0.187 0.000 0.822 224 L CB 2.376 44.370 42.059 -0.109 0.000 1.310 224 L HN 0.625 nan 8.230 nan 0.000 0.409 225 E N 2.290 122.415 120.200 -0.125 0.000 2.390 225 E HA 0.420 4.770 4.350 0.000 0.000 0.277 225 E C -1.342 175.371 176.600 0.187 0.000 0.939 225 E CA -0.852 55.518 56.400 -0.049 0.000 0.769 225 E CB 3.339 33.013 29.700 -0.043 0.000 1.251 225 E HN 0.339 nan 8.360 nan 0.000 0.450 226 R N 2.677 123.353 120.500 0.293 0.000 2.246 226 R HA 0.371 4.711 4.340 0.000 0.000 0.332 226 R C -2.243 174.135 176.300 0.129 0.000 0.974 226 R CA -1.614 54.631 56.100 0.243 0.000 0.837 226 R CB 1.058 31.522 30.300 0.273 0.000 1.145 226 R HN 0.273 nan 8.270 nan 0.000 0.467 227 P HA 0.093 nan 4.420 nan 0.000 0.287 227 P C -0.447 176.878 177.300 0.043 0.000 1.281 227 P CA -0.333 62.799 63.100 0.053 0.000 0.781 227 P CB 1.078 32.799 31.700 0.036 0.000 0.903 228 T N 2.170 116.747 114.554 0.038 0.000 2.916 228 T HA 0.163 4.513 4.350 0.000 0.000 0.303 228 T C 0.870 175.581 174.700 0.019 0.000 1.025 228 T CA -0.845 61.272 62.100 0.028 0.000 1.142 228 T CB 0.448 69.331 68.868 0.026 0.000 0.947 228 T HN 0.245 nan 8.240 nan 0.000 0.544 229 R N 2.114 122.622 120.500 0.012 0.000 2.980 229 R HA 0.287 4.628 4.340 0.000 0.000 0.285 229 R C 1.558 177.863 176.300 0.007 0.000 1.072 229 R CA -0.002 56.102 56.100 0.007 0.000 1.203 229 R CB -0.988 29.314 30.300 0.003 0.000 1.163 229 R HN 1.010 nan 8.270 nan 0.000 0.545 230 G N 1.090 109.892 108.800 0.004 0.000 3.076 230 G HA2 -0.003 3.957 3.960 0.000 0.000 0.248 230 G HA3 -0.003 3.957 3.960 0.000 0.000 0.248 230 G C -1.666 173.237 174.900 0.004 0.000 1.258 230 G CA -0.559 44.543 45.100 0.004 0.000 0.895 230 G HN 0.315 nan 8.290 nan 0.000 0.618 231 P HA 0.367 nan 4.420 nan 0.000 0.310 231 P C 1.058 178.360 177.300 0.003 0.000 1.309 231 P CA 1.143 64.246 63.100 0.004 0.000 0.753 231 P CB -0.154 31.548 31.700 0.004 0.000 1.491 232 A N -2.039 120.783 122.820 0.003 0.000 5.700 232 A HA -0.271 4.049 4.320 0.000 0.000 0.288 232 A C 0.447 178.033 177.584 0.003 0.000 2.009 232 A CA 1.837 53.876 52.037 0.003 0.000 0.716 232 A CB -1.883 17.119 19.000 0.002 0.000 1.208 232 A HN 0.569 nan 8.150 nan 0.000 0.371 233 Q N -2.854 116.948 119.800 0.003 0.000 2.190 233 Q HA 0.600 4.940 4.340 0.000 0.000 0.434 233 Q C -0.670 175.331 176.000 0.002 0.000 0.453 233 Q CA 0.632 56.437 55.803 0.003 0.000 1.039 233 Q CB 0.504 29.244 28.738 0.003 0.000 0.779 233 Q HN 2.794 nan 8.270 nan 0.000 0.345 234 A N -0.870 121.951 122.820 0.002 0.000 2.452 234 A HA 0.632 4.952 4.320 0.000 0.000 0.294 234 A C -1.008 176.577 177.584 0.002 0.000 1.010 234 A CA 0.253 52.291 52.037 0.002 0.000 0.613 234 A CB 0.584 19.584 19.000 0.001 0.000 1.363 234 A HN 1.599 nan 8.150 nan 0.000 0.463 235 G N -1.202 107.599 108.800 0.001 0.000 2.719 235 G HA2 0.467 4.427 3.960 0.000 0.000 0.686 235 G HA3 0.467 4.427 3.960 0.000 0.000 0.686 235 G C 1.310 176.210 174.900 0.001 0.000 1.201 235 G CA 0.735 45.835 45.100 0.001 0.000 0.768 235 G HN 2.746 nan 8.290 nan 0.000 0.629 236 G N 0.438 109.239 108.800 0.001 0.000 2.113 236 G HA2 0.123 4.083 3.960 0.000 0.000 0.259 236 G HA3 0.123 4.083 3.960 0.000 0.000 0.259 236 G C 1.499 176.400 174.900 0.001 0.000 0.734 236 G CA 1.324 46.425 45.100 0.001 0.000 0.919 236 G HN 2.395 nan 8.290 nan 0.000 0.431 237 S N -0.684 115.015 115.700 -0.002 0.000 2.889 237 S HA 0.113 4.583 4.470 0.000 0.000 0.235 237 S C 1.583 176.181 174.600 -0.002 0.000 0.978 237 S CA 0.849 59.048 58.200 -0.002 0.000 1.010 237 S CB -0.027 63.172 63.200 -0.002 0.000 0.799 237 S HN 0.756 nan 8.310 nan 0.000 0.534 238 R N -1.292 119.207 120.500 -0.002 0.000 2.178 238 R HA -0.079 4.261 4.340 0.000 0.000 0.329 238 R C -2.300 173.999 176.300 -0.001 0.000 0.298 238 R CA 0.933 57.033 56.100 -0.001 0.000 1.449 238 R CB -2.507 27.792 30.300 -0.001 0.000 1.691 238 R HN 0.453 nan 8.270 nan 0.000 0.243 239 P HA 0.000 nan 4.420 nan 0.000 0.216 239 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 239 P CB 0.000 31.698 31.700 -0.003 0.000 0.726