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 1o5w_1_A DATA FIRST_RESID 10 DATA SEQUENCE AGHMFDVVVI GGGISGLAAA KLLSEYKINV LVLEARDRVG GRTYTVRNEH DATA SEQUENCE VKWVDVGGAY VGPTQNRILR LSKELGIETY KVNVNERLVQ YVKGKTYPFR DATA SEQUENCE GAFPPVWNPL AYLDYNNLWR TMDEMGKEIP VDAPWQARHA QEWDKMTMKD DATA SEQUENCE LIDKICWTKT AREFAYLFVN INVTSEPHEV SALWFLWYVR QCGGTARIFS DATA SEQUENCE VTNGGQERKF VGGSGQVSEQ IMGLLGDKVK LSSPVTYIDQ TDDNIIVETL DATA SEQUENCE NHEHYECKYV ISAIPPILTA KIHFKPELPP ERNQLIQRLP MGAVIKCMVY DATA SEQUENCE YKEAFWKKKD YCGCMIIEDE EAPIAITLDD TKPDGSLPAI MGFILARKAD DATA SEQUENCE RLAKLHKDIR KRKICELYAK VLGSQEALYP VHYEEKNWCE EQYSGGCYTA DATA SEQUENCE YFPPGIMTQY GRVIRQPVGR IYFAGTETAT QWSGYMEGAV EAGERAAREV DATA SEQUENCE LNALGKVAKK DIWVEEPESK DVPAIEITHT FLERNLPSVP GLLKITGVST DATA SEQUENCE SVALLCFVLY K 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.641 177.584 0.095 0.000 1.274 10 A CA 0.000 52.084 52.037 0.079 0.000 0.836 10 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 11 G N 0.617 109.357 108.800 -0.099 0.000 2.367 11 G HA2 0.473 4.433 3.960 -0.000 0.000 0.282 11 G HA3 0.473 4.433 3.960 -0.000 0.000 0.282 11 G C 0.040 174.863 174.900 -0.128 0.000 1.140 11 G CA 0.262 45.164 45.100 -0.329 0.000 1.088 11 G HN 0.681 nan 8.290 nan 0.000 0.431 12 H N 1.718 120.955 119.070 0.278 0.000 3.315 12 H HA 0.486 5.042 4.556 -0.000 0.000 0.280 12 H C -0.177 175.379 175.328 0.379 0.000 1.664 12 H CA -0.705 55.471 56.048 0.213 0.000 1.531 12 H CB 1.936 31.694 29.762 -0.007 0.000 1.673 12 H HN 0.295 nan 8.280 nan 0.000 0.857 13 M N 1.620 121.434 119.600 0.357 0.000 2.268 13 M HA 0.304 4.784 4.480 -0.000 0.000 0.344 13 M C -1.479 174.860 176.300 0.065 0.000 1.106 13 M CA -0.146 55.337 55.300 0.304 0.000 1.010 13 M CB 0.113 32.825 32.600 0.188 0.000 1.649 13 M HN 0.388 nan 8.290 nan 0.000 0.443 14 F N 1.194 121.220 119.950 0.128 0.000 2.640 14 F HA 0.370 4.897 4.527 -0.000 0.000 0.324 14 F C 1.207 177.047 175.800 0.068 0.000 1.077 14 F CA -0.959 57.092 58.000 0.085 0.000 0.965 14 F CB 1.137 40.181 39.000 0.074 0.000 1.351 14 F HN 0.503 nan 8.300 nan 0.000 0.487 15 D N 0.159 120.715 120.400 0.260 0.000 2.085 15 D HA 0.019 4.659 4.640 -0.000 0.000 0.199 15 D C 0.085 176.502 176.300 0.195 0.000 0.981 15 D CA 1.688 55.800 54.000 0.186 0.000 0.834 15 D CB 0.260 41.147 40.800 0.145 0.000 0.992 15 D HN -0.010 nan 8.370 nan 0.000 0.457 16 V N 1.342 121.357 119.914 0.167 0.000 2.604 16 V HA 0.323 4.443 4.120 -0.000 0.000 0.305 16 V C -0.130 175.981 176.094 0.028 0.000 1.043 16 V CA -0.748 61.615 62.300 0.106 0.000 0.888 16 V CB 2.683 34.535 31.823 0.049 0.000 0.995 16 V HN -0.194 nan 8.190 nan 0.000 0.429 17 V N 5.020 124.918 119.914 -0.027 0.000 2.417 17 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 17 V C -0.266 175.754 176.094 -0.124 0.000 1.024 17 V CA -0.606 61.605 62.300 -0.147 0.000 0.861 17 V CB 1.962 33.674 31.823 -0.185 0.000 0.985 17 V HN 0.592 nan 8.190 nan 0.000 0.436 18 V N 6.633 126.458 119.914 -0.149 0.000 2.347 18 V HA 0.444 4.564 4.120 -0.000 0.000 0.280 18 V C 0.016 176.037 176.094 -0.123 0.000 1.021 18 V CA -0.355 61.879 62.300 -0.110 0.000 0.847 18 V CB 1.635 33.407 31.823 -0.084 0.000 0.990 18 V HN 0.681 nan 8.190 nan 0.000 0.444 19 I N 5.297 125.811 120.570 -0.094 0.000 2.322 19 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 19 I C 0.765 176.860 176.117 -0.037 0.000 1.060 19 I CA 0.168 61.420 61.300 -0.080 0.000 1.309 19 I CB 0.856 38.822 38.000 -0.058 0.000 1.415 19 I HN 0.812 nan 8.210 nan 0.000 0.492 20 G N 3.649 112.422 108.800 -0.044 0.000 2.897 20 G HA2 0.057 4.017 3.960 -0.000 0.000 0.392 20 G HA3 0.057 4.017 3.960 -0.000 0.000 0.392 20 G C -0.025 174.865 174.900 -0.016 0.000 1.263 20 G CA -0.596 44.499 45.100 -0.009 0.000 1.185 20 G HN 0.888 nan 8.290 nan 0.000 0.573 21 G N 0.528 109.318 108.800 -0.017 0.000 3.562 21 G HA2 0.612 4.572 3.960 -0.000 0.000 0.279 21 G HA3 0.612 4.572 3.960 -0.000 0.000 0.279 21 G C 0.857 175.769 174.900 0.019 0.000 1.314 21 G CA 0.821 45.914 45.100 -0.012 0.000 1.189 21 G HN 1.127 nan 8.290 nan 0.000 0.562 22 G N -0.438 108.383 108.800 0.035 0.000 2.557 22 G HA2 0.424 4.384 3.960 -0.000 0.000 0.302 22 G HA3 0.424 4.384 3.960 -0.000 0.000 0.302 22 G C 1.075 176.006 174.900 0.051 0.000 1.311 22 G CA -0.801 44.335 45.100 0.059 0.000 1.030 22 G HN 0.096 nan 8.290 nan 0.000 0.509 23 I N -0.388 120.220 120.570 0.063 0.000 2.099 23 I HA -0.225 3.945 4.170 -0.000 0.000 0.239 23 I C 3.069 179.214 176.117 0.045 0.000 1.066 23 I CA 1.886 63.217 61.300 0.052 0.000 1.324 23 I CB -0.195 37.845 38.000 0.067 0.000 1.037 23 I HN 0.519 nan 8.210 nan 0.000 0.401 24 S N 0.620 116.356 115.700 0.060 0.000 2.387 24 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 24 S C 2.004 176.624 174.600 0.033 0.000 1.035 24 S CA 1.752 59.985 58.200 0.055 0.000 1.014 24 S CB -0.729 62.520 63.200 0.081 0.000 0.836 24 S HN 0.594 nan 8.310 nan 0.000 0.466 25 G N 1.856 110.675 108.800 0.032 0.000 2.484 25 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.215 25 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.215 25 G C 1.291 176.188 174.900 -0.005 0.000 1.219 25 G CA 0.985 46.091 45.100 0.010 0.000 0.791 25 G HN 0.439 nan 8.290 nan 0.000 0.550 26 L N 1.730 122.952 121.223 -0.001 0.000 1.990 26 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 26 L C 3.417 180.282 176.870 -0.008 0.000 1.072 26 L CA 1.748 56.584 54.840 -0.007 0.000 0.755 26 L CB -1.565 40.493 42.059 -0.002 0.000 0.889 26 L HN 0.341 nan 8.230 nan 0.000 0.432 27 A N -0.347 122.472 122.820 -0.002 0.000 1.896 27 A HA -0.313 4.006 4.320 -0.000 0.000 0.220 27 A C 2.515 180.089 177.584 -0.018 0.000 1.206 27 A CA 2.871 54.905 52.037 -0.005 0.000 0.647 27 A CB -1.037 17.965 19.000 0.003 0.000 0.828 27 A HN 0.463 nan 8.150 nan 0.000 0.455 28 A N -0.558 122.247 122.820 -0.025 0.000 1.858 28 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 28 A C 2.601 180.159 177.584 -0.043 0.000 1.190 28 A CA 2.532 54.541 52.037 -0.048 0.000 0.617 28 A CB -1.314 17.655 19.000 -0.051 0.000 0.827 28 A HN 1.333 nan 8.150 nan 0.000 0.443 29 A N -0.234 122.567 122.820 -0.032 0.000 1.903 29 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 29 A C 2.133 179.712 177.584 -0.008 0.000 1.191 29 A CA 2.421 54.443 52.037 -0.024 0.000 0.638 29 A CB -0.614 18.371 19.000 -0.025 0.000 0.823 29 A HN 0.598 nan 8.150 nan 0.000 0.451 30 K N -0.653 119.744 120.400 -0.005 0.000 1.965 30 K HA -0.126 4.194 4.320 -0.000 0.000 0.218 30 K C 2.012 178.625 176.600 0.022 0.000 1.048 30 K CA 1.658 57.949 56.287 0.007 0.000 0.960 30 K CB -0.490 32.011 32.500 0.003 0.000 0.732 30 K HN 0.419 nan 8.250 nan 0.000 0.444 31 L N 1.248 122.480 121.223 0.014 0.000 2.064 31 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 31 L C 2.323 179.223 176.870 0.051 0.000 1.077 31 L CA 1.449 56.309 54.840 0.034 0.000 0.766 31 L CB -0.253 41.789 42.059 -0.029 0.000 0.890 31 L HN 0.404 nan 8.230 nan 0.000 0.435 32 L N -0.948 120.271 121.223 -0.007 0.000 2.093 32 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 32 L C 2.842 179.754 176.870 0.071 0.000 1.085 32 L CA 1.499 56.335 54.840 -0.006 0.000 0.755 32 L CB -0.574 41.462 42.059 -0.037 0.000 0.904 32 L HN 0.450 nan 8.230 nan 0.000 0.435 33 S N -0.364 115.374 115.700 0.062 0.000 2.383 33 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 33 S C 1.646 176.294 174.600 0.080 0.000 1.026 33 S CA 0.978 59.218 58.200 0.065 0.000 0.981 33 S CB -0.363 62.864 63.200 0.045 0.000 0.818 33 S HN 0.472 nan 8.310 nan 0.000 0.472 34 E N -0.235 120.023 120.200 0.097 0.000 2.333 34 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 34 E C 0.501 177.145 176.600 0.072 0.000 1.007 34 E CA 0.945 57.392 56.400 0.079 0.000 0.845 34 E CB -0.255 29.500 29.700 0.092 0.000 0.766 34 E HN 0.709 nan 8.360 nan 0.000 0.507 35 Y N 0.467 120.756 120.300 -0.018 0.000 2.583 35 Y HA 0.120 4.670 4.550 -0.000 0.000 0.294 35 Y C 0.176 176.068 175.900 -0.013 0.000 1.170 35 Y CA -0.249 57.839 58.100 -0.019 0.000 1.265 35 Y CB 0.270 38.712 38.460 -0.030 0.000 1.119 35 Y HN -0.196 nan 8.280 nan 0.000 0.522 36 K N 0.104 120.557 120.400 0.088 0.000 3.069 36 K HA -0.234 4.086 4.320 -0.000 0.000 0.267 36 K C -0.437 176.203 176.600 0.066 0.000 1.082 36 K CA 0.657 56.975 56.287 0.053 0.000 0.782 36 K CB -1.848 30.664 32.500 0.021 0.000 1.230 36 K HN 0.427 nan 8.250 nan 0.000 0.488 37 I N 1.256 121.877 120.570 0.086 0.000 2.353 37 I HA 0.050 4.219 4.170 -0.000 0.000 0.293 37 I C 0.872 177.037 176.117 0.079 0.000 0.992 37 I CA -0.705 60.640 61.300 0.075 0.000 1.268 37 I CB 1.076 39.114 38.000 0.062 0.000 1.387 37 I HN -0.011 nan 8.210 nan 0.000 0.478 38 N N 6.428 125.179 118.700 0.086 0.000 2.434 38 N HA 0.110 4.850 4.740 -0.000 0.000 0.273 38 N C -1.023 174.622 175.510 0.225 0.000 1.210 38 N CA 0.151 53.274 53.050 0.121 0.000 0.992 38 N CB 0.418 38.937 38.487 0.052 0.000 1.355 38 N HN 0.339 nan 8.380 nan 0.000 0.495 39 V N 4.191 124.226 119.914 0.202 0.000 2.581 39 V HA 0.630 4.750 4.120 -0.000 0.000 0.303 39 V C -0.787 175.378 176.094 0.118 0.000 1.041 39 V CA -0.929 61.461 62.300 0.151 0.000 0.907 39 V CB 1.589 33.442 31.823 0.049 0.000 0.994 39 V HN 0.522 nan 8.190 nan 0.000 0.442 40 L N 6.336 127.476 121.223 -0.138 0.000 2.342 40 L HA 0.795 5.135 4.340 -0.000 0.000 0.271 40 L C -0.986 175.687 176.870 -0.328 0.000 1.008 40 L CA -0.093 54.479 54.840 -0.446 0.000 0.818 40 L CB 2.180 43.423 42.059 -1.360 0.000 1.296 40 L HN 0.462 nan 8.230 nan 0.000 0.427 41 V N 5.783 125.531 119.914 -0.277 0.000 2.409 41 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 41 V C -0.389 175.567 176.094 -0.231 0.000 1.017 41 V CA -0.474 61.701 62.300 -0.208 0.000 0.841 41 V CB 1.476 33.229 31.823 -0.116 0.000 1.003 41 V HN 0.598 nan 8.190 nan 0.000 0.426 42 L N 4.161 125.231 121.223 -0.255 0.000 2.275 42 L HA 0.690 5.030 4.340 -0.000 0.000 0.288 42 L C -0.120 176.656 176.870 -0.156 0.000 1.046 42 L CA -0.314 54.384 54.840 -0.238 0.000 0.805 42 L CB 1.500 43.384 42.059 -0.293 0.000 1.193 42 L HN 0.605 nan 8.230 nan 0.000 0.426 43 E N 2.045 122.162 120.200 -0.138 0.000 2.222 43 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 43 E C -0.007 176.485 176.600 -0.180 0.000 0.884 43 E CA -0.361 55.963 56.400 -0.127 0.000 0.764 43 E CB 2.108 31.752 29.700 -0.093 0.000 1.169 43 E HN 0.544 nan 8.360 nan 0.000 0.413 44 A N 4.859 127.516 122.820 -0.273 0.000 1.975 44 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 44 A C 0.901 178.204 177.584 -0.469 0.000 1.170 44 A CA 0.545 52.286 52.037 -0.493 0.000 0.656 44 A CB -0.125 18.273 19.000 -1.004 0.000 0.821 44 A HN 0.574 nan 8.150 nan 0.000 0.449 45 R N 0.257 120.560 120.500 -0.328 0.000 2.649 45 R HA 0.257 4.597 4.340 -0.000 0.000 0.270 45 R C 0.302 176.525 176.300 -0.128 0.000 1.105 45 R CA 0.312 56.290 56.100 -0.203 0.000 1.193 45 R CB 0.204 30.426 30.300 -0.129 0.000 1.120 45 R HN 0.464 nan 8.270 nan 0.000 0.561 46 D N -0.188 120.160 120.400 -0.088 0.000 2.336 46 D HA -0.044 4.596 4.640 -0.000 0.000 0.229 46 D C 0.308 176.589 176.300 -0.031 0.000 1.061 46 D CA 0.227 54.197 54.000 -0.050 0.000 0.875 46 D CB 0.114 40.897 40.800 -0.029 0.000 0.904 46 D HN 0.451 nan 8.370 nan 0.000 0.525 47 R N -1.980 118.495 120.500 -0.042 0.000 3.080 47 R HA 0.764 5.104 4.340 -0.000 0.000 0.248 47 R C -1.641 174.655 176.300 -0.006 0.000 1.324 47 R CA -1.138 54.958 56.100 -0.007 0.000 1.036 47 R CB 1.179 31.485 30.300 0.009 0.000 1.360 47 R HN -0.077 nan 8.270 nan 0.000 0.479 48 V N -1.197 118.736 119.914 0.032 0.000 3.078 48 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 48 V C 0.110 176.255 176.094 0.084 0.000 1.138 48 V CA 0.459 62.781 62.300 0.037 0.000 1.007 48 V CB 1.664 33.502 31.823 0.025 0.000 1.045 48 V HN 1.112 nan 8.190 nan 0.000 0.432 49 G N 2.563 111.414 108.800 0.086 0.000 2.278 49 G HA2 0.085 4.045 3.960 -0.000 0.000 0.210 49 G HA3 0.085 4.045 3.960 -0.000 0.000 0.210 49 G C 1.665 176.655 174.900 0.151 0.000 1.000 49 G CA 0.874 46.050 45.100 0.126 0.000 0.635 49 G HN 2.496 nan 8.290 nan 0.000 0.495 50 G N 0.539 109.422 108.800 0.140 0.000 2.672 50 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.324 50 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.324 50 G C 1.007 176.081 174.900 0.290 0.000 1.286 50 G CA 1.619 46.825 45.100 0.177 0.000 1.004 50 G HN 1.134 nan 8.290 nan 0.000 0.548 51 R N 0.490 121.110 120.500 0.199 0.000 2.316 51 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 51 R C 1.153 177.452 176.300 -0.001 0.000 1.137 51 R CA 1.266 57.351 56.100 -0.025 0.000 1.012 51 R CB -0.403 29.812 30.300 -0.142 0.000 0.859 51 R HN 0.381 nan 8.270 nan 0.000 0.474 52 T N -0.368 114.298 114.554 0.186 0.000 2.771 52 T HA 0.299 4.649 4.350 -0.000 0.000 0.281 52 T C -1.795 173.153 174.700 0.413 0.000 0.982 52 T CA -0.388 61.852 62.100 0.232 0.000 0.978 52 T CB 0.798 69.767 68.868 0.169 0.000 0.930 52 T HN 0.118 nan 8.240 nan 0.000 0.447 53 Y N 2.961 123.435 120.300 0.290 0.000 2.313 53 Y HA 0.377 4.927 4.550 -0.000 0.000 0.320 53 Y C -0.912 175.132 175.900 0.239 0.000 1.171 53 Y CA -0.974 57.290 58.100 0.273 0.000 1.093 53 Y CB 1.187 39.857 38.460 0.351 0.000 1.224 53 Y HN 0.535 nan 8.280 nan 0.000 0.421 54 T N 6.340 120.903 114.554 0.015 0.000 2.738 54 T HA 0.438 4.788 4.350 -0.000 0.000 0.298 54 T C -0.425 174.105 174.700 -0.285 0.000 0.962 54 T CA -0.411 61.650 62.100 -0.065 0.000 0.972 54 T CB 0.644 69.579 68.868 0.111 0.000 0.928 54 T HN 0.407 nan 8.240 nan 0.000 0.474 55 V N 5.583 125.280 119.914 -0.361 0.000 2.530 55 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 55 V C 0.526 176.587 176.094 -0.056 0.000 1.048 55 V CA -0.366 61.753 62.300 -0.302 0.000 0.997 55 V CB 0.615 32.288 31.823 -0.249 0.000 0.987 55 V HN 0.718 nan 8.190 nan 0.000 0.477 56 R N 4.217 124.709 120.500 -0.013 0.000 2.513 56 R HA 0.618 4.958 4.340 -0.000 0.000 0.301 56 R C -0.915 175.399 176.300 0.025 0.000 0.968 56 R CA -0.676 55.449 56.100 0.042 0.000 0.872 56 R CB 1.891 32.231 30.300 0.066 0.000 1.177 56 R HN 0.987 nan 8.270 nan 0.000 0.444 57 N N -0.226 118.480 118.700 0.011 0.000 2.927 57 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 57 N C -0.338 175.134 175.510 -0.063 0.000 1.443 57 N CA -0.827 52.214 53.050 -0.016 0.000 0.870 57 N CB 0.715 39.203 38.487 0.001 0.000 1.444 57 N HN 0.180 nan 8.380 nan 0.000 0.519 58 E N -0.911 119.214 120.200 -0.126 0.000 2.204 58 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 58 E C 0.900 177.345 176.600 -0.259 0.000 0.989 58 E CA 1.169 57.456 56.400 -0.189 0.000 0.824 58 E CB -0.307 29.248 29.700 -0.242 0.000 0.756 58 E HN 0.521 nan 8.360 nan 0.000 0.477 59 H N -1.025 117.881 119.070 -0.273 0.000 2.489 59 H HA -0.022 4.534 4.556 -0.000 0.000 0.293 59 H C 1.601 176.687 175.328 -0.403 0.000 1.066 59 H CA 1.660 57.453 56.048 -0.424 0.000 1.305 59 H CB 0.404 29.615 29.762 -0.918 0.000 1.386 59 H HN 0.207 nan 8.280 nan 0.000 0.551 60 V N -4.058 115.734 119.914 -0.204 0.000 3.392 60 V HA 0.263 4.383 4.120 -0.000 0.000 0.294 60 V C 1.039 177.047 176.094 -0.142 0.000 1.561 60 V CA -0.286 61.866 62.300 -0.245 0.000 1.056 60 V CB 1.234 32.886 31.823 -0.285 0.000 0.882 60 V HN -0.024 nan 8.190 nan 0.000 0.440 61 K N 0.523 120.886 120.400 -0.062 0.000 11.134 61 K HA -0.214 4.106 4.320 -0.000 0.000 0.527 61 K C 0.258 176.962 176.600 0.173 0.000 0.391 61 K CA 2.840 59.160 56.287 0.056 0.000 1.928 61 K CB -1.678 30.877 32.500 0.093 0.000 0.781 61 K HN 1.043 nan 8.250 nan 0.000 1.243 62 W N 0.605 121.908 121.300 0.006 0.000 3.274 62 W HA 0.589 5.249 4.660 -0.000 0.000 0.327 62 W C -0.888 175.660 176.519 0.048 0.000 1.172 62 W CA -0.860 56.492 57.345 0.013 0.000 1.217 62 W CB 0.767 30.236 29.460 0.015 0.000 1.376 62 W HN 0.240 nan 8.180 nan 0.000 0.507 63 V N -0.217 119.779 119.914 0.137 0.000 2.777 63 V HA 0.356 4.476 4.120 -0.000 0.000 0.306 63 V C -0.967 175.202 176.094 0.125 0.000 1.112 63 V CA -0.698 61.627 62.300 0.042 0.000 0.917 63 V CB 1.993 33.838 31.823 0.037 0.000 1.018 63 V HN 0.502 nan 8.190 nan 0.000 0.426 64 D N 2.809 123.301 120.400 0.154 0.000 2.352 64 D HA 0.281 4.921 4.640 -0.000 0.000 0.245 64 D C 0.591 176.982 176.300 0.152 0.000 1.224 64 D CA 0.278 54.376 54.000 0.164 0.000 0.879 64 D CB 2.033 42.922 40.800 0.148 0.000 1.057 64 D HN 0.490 nan 8.370 nan 0.000 0.491 65 V N 2.635 122.660 119.914 0.185 0.000 3.649 65 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 65 V C 1.056 177.496 176.094 0.577 0.000 1.281 65 V CA 0.991 63.461 62.300 0.283 0.000 1.143 65 V CB 0.292 32.219 31.823 0.173 0.000 0.892 65 V HN 0.579 nan 8.190 nan 0.000 0.441 66 G N -0.838 108.264 108.800 0.503 0.000 3.392 66 G HA2 0.478 4.438 3.960 -0.000 0.000 0.185 66 G HA3 0.478 4.438 3.960 -0.000 0.000 0.185 66 G C 0.421 175.413 174.900 0.153 0.000 1.206 66 G CA 0.021 45.357 45.100 0.393 0.000 0.776 66 G HN 0.467 nan 8.290 nan 0.000 0.697 67 G N -0.781 108.049 108.800 0.049 0.000 2.491 67 G HA2 0.532 4.492 3.960 -0.000 0.000 0.238 67 G HA3 0.532 4.492 3.960 -0.000 0.000 0.238 67 G C 0.464 175.395 174.900 0.053 0.000 1.277 67 G CA 1.082 46.196 45.100 0.022 0.000 0.851 67 G HN 1.419 nan 8.290 nan 0.000 0.573 68 A N 1.476 124.281 122.820 -0.025 0.000 1.660 68 A HA 0.385 4.705 4.320 -0.000 0.000 0.204 68 A C 0.061 177.386 177.584 -0.432 0.000 1.880 68 A CA -0.142 51.770 52.037 -0.208 0.000 1.437 68 A CB 0.003 18.782 19.000 -0.368 0.000 1.444 68 A HN 0.562 nan 8.150 nan 0.000 0.360 69 Y N 0.795 121.000 120.300 -0.159 0.000 2.299 69 Y HA 0.485 5.035 4.550 -0.000 0.000 0.326 69 Y C 0.493 176.215 175.900 -0.295 0.000 1.164 69 Y CA -0.211 57.740 58.100 -0.248 0.000 1.234 69 Y CB 1.261 39.615 38.460 -0.177 0.000 1.219 69 Y HN 0.370 nan 8.280 nan 0.000 0.497 70 V N -0.603 119.158 119.914 -0.255 0.000 3.102 70 V HA 1.110 5.230 4.120 -0.000 0.000 0.312 70 V C -0.329 175.581 176.094 -0.307 0.000 1.135 70 V CA -0.520 61.579 62.300 -0.336 0.000 1.022 70 V CB 1.735 33.280 31.823 -0.463 0.000 1.056 70 V HN 0.972 nan 8.190 nan 0.000 0.436 71 G N 0.178 108.753 108.800 -0.374 0.000 2.663 71 G HA2 0.636 4.596 3.960 -0.000 0.000 0.299 71 G HA3 0.636 4.596 3.960 -0.000 0.000 0.299 71 G C -2.714 172.032 174.900 -0.257 0.000 1.372 71 G CA -0.637 44.287 45.100 -0.294 0.000 0.781 71 G HN 0.528 nan 8.290 nan 0.000 0.491 72 P HA -0.245 nan 4.420 nan 0.000 0.224 72 P C 1.934 179.195 177.300 -0.066 0.000 1.153 72 P CA 3.432 66.482 63.100 -0.084 0.000 0.947 72 P CB 0.073 31.748 31.700 -0.041 0.000 0.790 73 T N -5.150 109.382 114.554 -0.037 0.000 3.086 73 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 73 T C 0.996 175.677 174.700 -0.031 0.000 1.074 73 T CA -0.003 62.130 62.100 0.056 0.000 0.988 73 T CB -0.629 68.392 68.868 0.255 0.000 0.988 73 T HN 0.171 nan 8.240 nan 0.000 0.530 74 Q N 1.585 121.190 119.800 -0.325 0.000 2.380 74 Q HA 0.191 4.531 4.340 -0.000 0.000 0.254 74 Q C 0.969 176.876 176.000 -0.156 0.000 0.927 74 Q CA -0.497 55.049 55.803 -0.428 0.000 0.950 74 Q CB -0.162 28.170 28.738 -0.677 0.000 1.206 74 Q HN 0.479 nan 8.270 nan 0.000 0.414 75 N N 1.270 119.935 118.700 -0.059 0.000 2.069 75 N HA -0.242 4.498 4.740 -0.000 0.000 0.196 75 N C 1.349 176.862 175.510 0.004 0.000 1.024 75 N CA 1.505 54.547 53.050 -0.013 0.000 0.869 75 N CB -0.087 38.409 38.487 0.016 0.000 1.035 75 N HN 0.391 nan 8.380 nan 0.000 0.434 76 R N 0.391 120.902 120.500 0.018 0.000 2.094 76 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 76 R C 2.287 178.604 176.300 0.028 0.000 1.137 76 R CA 1.247 57.365 56.100 0.030 0.000 0.943 76 R CB -0.517 29.812 30.300 0.050 0.000 0.850 76 R HN 0.194 nan 8.270 nan 0.000 0.433 77 I N 0.861 121.447 120.570 0.027 0.000 2.252 77 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 77 I C 1.833 178.007 176.117 0.094 0.000 1.102 77 I CA 1.375 62.714 61.300 0.066 0.000 1.385 77 I CB -0.144 37.911 38.000 0.091 0.000 1.064 77 I HN 0.111 nan 8.210 nan 0.000 0.414 78 L N 0.296 121.565 121.223 0.076 0.000 1.990 78 L HA -0.270 4.069 4.340 -0.000 0.000 0.213 78 L C 2.806 179.708 176.870 0.053 0.000 1.072 78 L CA 1.945 56.841 54.840 0.094 0.000 0.755 78 L CB -0.885 41.195 42.059 0.036 0.000 0.889 78 L HN 0.284 nan 8.230 nan 0.000 0.432 79 R N 0.452 120.968 120.500 0.027 0.000 2.094 79 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 79 R C 2.372 178.671 176.300 -0.001 0.000 1.137 79 R CA 2.164 58.272 56.100 0.013 0.000 0.943 79 R CB -0.566 29.743 30.300 0.014 0.000 0.850 79 R HN 0.244 nan 8.270 nan 0.000 0.433 80 L N 0.963 122.184 121.223 -0.003 0.000 2.083 80 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 80 L C 2.463 179.293 176.870 -0.067 0.000 1.083 80 L CA 2.315 57.140 54.840 -0.025 0.000 0.752 80 L CB -0.818 41.232 42.059 -0.016 0.000 0.899 80 L HN 0.239 nan 8.230 nan 0.000 0.433 81 S N -0.777 114.873 115.700 -0.084 0.000 2.353 81 S HA -0.273 4.197 4.470 -0.000 0.000 0.222 81 S C 2.182 176.693 174.600 -0.149 0.000 1.035 81 S CA 1.748 59.821 58.200 -0.213 0.000 1.025 81 S CB -0.324 62.748 63.200 -0.213 0.000 0.902 81 S HN 0.480 nan 8.310 nan 0.000 0.440 82 K N 1.435 121.800 120.400 -0.059 0.000 1.991 82 K HA -0.084 4.236 4.320 -0.000 0.000 0.212 82 K C 2.173 178.745 176.600 -0.047 0.000 1.049 82 K CA 2.208 58.473 56.287 -0.037 0.000 0.932 82 K CB -0.799 31.698 32.500 -0.005 0.000 0.717 82 K HN 0.603 nan 8.250 nan 0.000 0.441 83 E N -0.456 119.720 120.200 -0.039 0.000 2.187 83 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 83 E C 1.133 177.703 176.600 -0.050 0.000 1.004 83 E CA 1.252 57.631 56.400 -0.036 0.000 0.813 83 E CB -0.069 29.615 29.700 -0.027 0.000 0.736 83 E HN 0.166 nan 8.360 nan 0.000 0.468 84 L N 0.145 121.323 121.223 -0.074 0.000 2.599 84 L HA 0.208 4.548 4.340 -0.000 0.000 0.230 84 L C 1.137 177.951 176.870 -0.093 0.000 1.141 84 L CA 1.188 55.976 54.840 -0.087 0.000 0.877 84 L CB -0.026 41.963 42.059 -0.117 0.000 1.009 84 L HN 0.324 nan 8.230 nan 0.000 0.447 85 G N 0.584 109.335 108.800 -0.082 0.000 2.298 85 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 85 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 85 G C 0.109 174.949 174.900 -0.101 0.000 1.075 85 G CA 0.187 45.242 45.100 -0.075 0.000 0.960 85 G HN 0.293 nan 8.290 nan 0.000 0.502 86 I N -0.090 120.401 120.570 -0.130 0.000 2.436 86 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 86 I C 0.393 176.466 176.117 -0.074 0.000 1.010 86 I CA -0.812 60.385 61.300 -0.171 0.000 1.098 86 I CB 1.696 39.480 38.000 -0.360 0.000 1.266 86 I HN 0.145 nan 8.210 nan 0.000 0.434 87 E N 3.329 123.528 120.200 -0.002 0.000 2.283 87 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 87 E C -0.375 176.376 176.600 0.251 0.000 1.045 87 E CA -0.568 55.891 56.400 0.097 0.000 0.884 87 E CB 1.766 31.507 29.700 0.068 0.000 1.106 87 E HN 0.632 nan 8.360 nan 0.000 0.408 88 T N -0.815 113.877 114.554 0.230 0.000 2.918 88 T HA 0.565 4.915 4.350 -0.000 0.000 0.286 88 T C -0.954 173.867 174.700 0.203 0.000 1.026 88 T CA -0.834 61.385 62.100 0.198 0.000 1.031 88 T CB 0.684 69.600 68.868 0.079 0.000 1.046 88 T HN 0.512 nan 8.240 nan 0.000 0.479 89 Y N -0.505 119.824 120.300 0.049 0.000 2.421 89 Y HA 0.645 5.195 4.550 -0.000 0.000 0.339 89 Y C -0.468 175.450 175.900 0.030 0.000 0.996 89 Y CA -1.420 56.712 58.100 0.053 0.000 1.046 89 Y CB 1.312 39.828 38.460 0.094 0.000 1.226 89 Y HN 0.700 nan 8.280 nan 0.000 0.445 90 K N 3.152 123.600 120.400 0.079 0.000 2.469 90 K HA 0.266 4.586 4.320 -0.000 0.000 0.274 90 K C -0.580 176.022 176.600 0.004 0.000 0.983 90 K CA -0.312 55.970 56.287 -0.008 0.000 0.974 90 K CB 0.907 33.430 32.500 0.038 0.000 0.913 90 K HN 0.598 nan 8.250 nan 0.000 0.493 91 V N 3.430 123.309 119.914 -0.058 0.000 2.583 91 V HA -0.018 4.102 4.120 -0.000 0.000 0.287 91 V C 0.668 176.788 176.094 0.044 0.000 1.051 91 V CA -0.767 61.532 62.300 -0.002 0.000 1.010 91 V CB 1.016 32.835 31.823 -0.007 0.000 0.988 91 V HN 0.745 nan 8.190 nan 0.000 0.478 92 N N 3.618 122.370 118.700 0.086 0.000 2.447 92 N HA 0.073 4.813 4.740 -0.000 0.000 0.263 92 N C -0.137 175.390 175.510 0.029 0.000 1.226 92 N CA 0.353 53.446 53.050 0.072 0.000 0.906 92 N CB 1.419 39.968 38.487 0.104 0.000 1.060 92 N HN 0.473 nan 8.380 nan 0.000 0.468 93 V N 3.556 123.480 119.914 0.018 0.000 3.486 93 V HA 0.085 4.205 4.120 -0.000 0.000 0.335 93 V C 1.417 177.511 176.094 -0.001 0.000 1.506 93 V CA -0.537 61.757 62.300 -0.010 0.000 1.206 93 V CB 0.010 31.814 31.823 -0.032 0.000 1.049 93 V HN 0.634 nan 8.190 nan 0.000 0.502 94 N N 1.205 119.916 118.700 0.020 0.000 2.120 94 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 94 N C 1.013 176.535 175.510 0.021 0.000 1.024 94 N CA 1.141 54.203 53.050 0.020 0.000 0.852 94 N CB 0.333 38.835 38.487 0.025 0.000 1.003 94 N HN 0.590 nan 8.380 nan 0.000 0.424 95 E N 1.200 121.422 120.200 0.036 0.000 3.638 95 E HA 0.148 4.498 4.350 -0.000 0.000 0.289 95 E C 0.470 177.089 176.600 0.031 0.000 1.464 95 E CA -0.125 56.308 56.400 0.055 0.000 1.396 95 E CB 0.416 30.183 29.700 0.112 0.000 1.303 95 E HN 0.096 nan 8.360 nan 0.000 0.785 96 R N -0.137 120.409 120.500 0.077 0.000 2.500 96 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 96 R C 0.151 176.374 176.300 -0.128 0.000 1.026 96 R CA -0.516 55.584 56.100 0.002 0.000 1.058 96 R CB 0.628 31.009 30.300 0.134 0.000 1.078 96 R HN 0.265 nan 8.270 nan 0.000 0.509 97 L N 1.583 122.548 121.223 -0.429 0.000 2.400 97 L HA 0.626 4.966 4.340 -0.000 0.000 0.264 97 L C -0.062 176.506 176.870 -0.503 0.000 1.061 97 L CA -1.065 53.411 54.840 -0.607 0.000 0.799 97 L CB 1.451 42.807 42.059 -1.171 0.000 1.240 97 L HN 0.409 nan 8.230 nan 0.000 0.461 98 V N -0.764 119.063 119.914 -0.144 0.000 2.888 98 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 98 V C -0.962 175.383 176.094 0.418 0.000 1.114 98 V CA -0.762 61.624 62.300 0.143 0.000 0.940 98 V CB 1.650 33.365 31.823 -0.179 0.000 1.021 98 V HN 0.898 nan 8.190 nan 0.000 0.426 99 Q N 3.070 123.146 119.800 0.461 0.000 2.322 99 Q HA 0.525 4.865 4.340 -0.000 0.000 0.265 99 Q C -2.107 174.089 176.000 0.327 0.000 0.985 99 Q CA -0.751 55.247 55.803 0.325 0.000 0.849 99 Q CB 2.045 30.858 28.738 0.125 0.000 1.274 99 Q HN 0.952 nan 8.270 nan 0.000 0.449 100 Y N 4.654 125.051 120.300 0.163 0.000 2.491 100 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 100 Y C -1.573 174.400 175.900 0.122 0.000 0.969 100 Y CA -0.446 57.755 58.100 0.168 0.000 1.241 100 Y CB 0.805 39.336 38.460 0.119 0.000 1.105 100 Y HN 0.456 nan 8.280 nan 0.000 0.503 101 V N 6.776 126.559 119.914 -0.218 0.000 2.715 101 V HA 0.266 4.386 4.120 -0.000 0.000 0.310 101 V C 0.871 176.805 176.094 -0.266 0.000 1.054 101 V CA -1.235 60.940 62.300 -0.207 0.000 0.928 101 V CB 1.864 33.564 31.823 -0.205 0.000 1.007 101 V HN 0.885 nan 8.190 nan 0.000 0.437 102 K N 2.080 122.382 120.400 -0.162 0.000 2.465 102 K HA -0.370 3.950 4.320 -0.000 0.000 0.211 102 K C 1.517 178.038 176.600 -0.132 0.000 0.729 102 K CA 2.457 58.685 56.287 -0.098 0.000 1.125 102 K CB -1.242 31.234 32.500 -0.039 0.000 1.061 102 K HN 0.980 nan 8.250 nan 0.000 0.630 103 G N 0.897 109.663 108.800 -0.057 0.000 2.645 103 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.179 103 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.179 103 G C 0.767 175.578 174.900 -0.148 0.000 1.515 103 G CA 1.073 46.162 45.100 -0.019 0.000 0.852 103 G HN 0.310 nan 8.290 nan 0.000 0.481 104 K N -2.131 118.209 120.400 -0.100 0.000 1.841 104 K HA 0.441 4.761 4.320 -0.000 0.000 0.259 104 K C -0.482 176.053 176.600 -0.108 0.000 0.999 104 K CA -0.550 55.643 56.287 -0.157 0.000 1.053 104 K CB 0.824 33.295 32.500 -0.047 0.000 2.249 104 K HN 0.311 nan 8.250 nan 0.000 0.894 105 T N 0.517 115.075 114.554 0.007 0.000 2.889 105 T HA 0.398 4.748 4.350 -0.000 0.000 0.291 105 T C -1.469 173.166 174.700 -0.108 0.000 0.995 105 T CA -0.252 61.926 62.100 0.130 0.000 1.092 105 T CB 0.075 69.046 68.868 0.173 0.000 0.954 105 T HN 0.233 nan 8.240 nan 0.000 0.506 106 Y N 4.713 125.071 120.300 0.097 0.000 2.363 106 Y HA 0.397 4.947 4.550 -0.000 0.000 0.325 106 Y C -2.228 173.780 175.900 0.180 0.000 0.984 106 Y CA -2.650 55.517 58.100 0.111 0.000 1.248 106 Y CB 1.234 39.729 38.460 0.059 0.000 1.116 106 Y HN 0.549 nan 8.280 nan 0.000 0.470 107 P HA 0.237 nan 4.420 nan 0.000 0.270 107 P C -0.850 176.660 177.300 0.351 0.000 1.223 107 P CA 0.158 63.403 63.100 0.241 0.000 0.785 107 P CB 0.570 32.424 31.700 0.256 0.000 0.923 108 F N -1.621 118.377 119.950 0.080 0.000 2.799 108 F HA 0.715 5.242 4.527 -0.000 0.000 0.316 108 F C -1.657 174.180 175.800 0.060 0.000 1.155 108 F CA -1.242 56.790 58.000 0.053 0.000 0.916 108 F CB 1.231 40.246 39.000 0.025 0.000 1.294 108 F HN 0.077 nan 8.300 nan 0.000 0.447 109 R N 1.300 121.883 120.500 0.138 0.000 2.686 109 R HA 0.817 5.157 4.340 -0.000 0.000 0.283 109 R C -0.181 176.245 176.300 0.209 0.000 0.978 109 R CA 0.099 56.208 56.100 0.016 0.000 0.897 109 R CB 2.091 32.415 30.300 0.040 0.000 1.192 109 R HN 1.837 nan 8.270 nan 0.000 0.457 110 G N 0.784 109.672 108.800 0.146 0.000 2.331 110 G HA2 0.192 4.152 3.960 -0.000 0.000 0.479 110 G HA3 0.192 4.152 3.960 -0.000 0.000 0.479 110 G C -0.095 174.949 174.900 0.239 0.000 1.262 110 G CA -0.249 44.972 45.100 0.202 0.000 1.029 110 G HN 0.770 nan 8.290 nan 0.000 0.487 111 A N -0.396 122.547 122.820 0.206 0.000 1.839 111 A HA 0.619 4.939 4.320 -0.000 0.000 0.213 111 A C 1.008 178.696 177.584 0.174 0.000 1.274 111 A CA 1.595 53.706 52.037 0.124 0.000 0.608 111 A CB -0.667 18.375 19.000 0.069 0.000 0.920 111 A HN 0.984 nan 8.150 nan 0.000 0.465 112 F N 0.093 120.098 119.950 0.092 0.000 2.370 112 F HA 0.462 4.989 4.527 -0.000 0.000 0.319 112 F C -1.912 173.851 175.800 -0.062 0.000 1.129 112 F CA -2.139 55.855 58.000 -0.010 0.000 1.109 112 F CB 0.139 38.978 39.000 -0.268 0.000 1.262 112 F HN 0.066 nan 8.300 nan 0.000 0.534 113 P HA 0.139 nan 4.420 nan 0.000 0.273 113 P C -2.592 174.420 177.300 -0.481 0.000 1.250 113 P CA -0.795 61.743 63.100 -0.937 0.000 0.793 113 P CB 0.028 31.326 31.700 -0.671 0.000 1.011 114 P HA 0.198 nan 4.420 nan 0.000 0.293 114 P C -1.401 175.523 177.300 -0.626 0.000 1.291 114 P CA -0.489 62.291 63.100 -0.533 0.000 0.867 114 P CB 1.303 32.602 31.700 -0.668 0.000 1.074 115 V N -0.413 119.180 119.914 -0.536 0.000 2.409 115 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 115 V C 0.460 176.532 176.094 -0.035 0.000 1.020 115 V CA -0.572 61.495 62.300 -0.389 0.000 0.848 115 V CB 1.551 33.052 31.823 -0.536 0.000 0.990 115 V HN 0.679 nan 8.190 nan 0.000 0.430 116 W N 1.488 122.696 121.300 -0.154 0.000 2.812 116 W HA 0.195 4.855 4.660 -0.000 0.000 0.263 116 W C 1.389 177.843 176.519 -0.108 0.000 1.284 116 W CA -0.513 56.749 57.345 -0.138 0.000 1.430 116 W CB 0.549 29.949 29.460 -0.100 0.000 1.088 116 W HN 0.722 nan 8.180 nan 0.000 0.623 117 N N 1.781 120.577 118.700 0.161 0.000 2.452 117 N HA -0.003 4.737 4.740 -0.000 0.000 0.266 117 N C -1.878 173.687 175.510 0.091 0.000 1.209 117 N CA -0.811 52.284 53.050 0.076 0.000 0.929 117 N CB 1.408 39.917 38.487 0.037 0.000 1.063 117 N HN -0.141 nan 8.380 nan 0.000 0.472 118 P HA -0.190 nan 4.420 nan 0.000 0.213 118 P C 1.697 179.052 177.300 0.090 0.000 1.176 118 P CA 1.332 64.471 63.100 0.065 0.000 0.919 118 P CB 0.251 31.951 31.700 -0.000 0.000 0.791 119 L N -1.343 119.900 121.223 0.033 0.000 1.990 119 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 119 L C 2.502 179.382 176.870 0.017 0.000 1.072 119 L CA 1.889 56.732 54.840 0.006 0.000 0.755 119 L CB -1.278 40.776 42.059 -0.008 0.000 0.889 119 L HN -0.024 nan 8.230 nan 0.000 0.432 120 A N -0.598 122.239 122.820 0.029 0.000 1.859 120 A HA -0.342 3.978 4.320 -0.000 0.000 0.217 120 A C 2.167 179.765 177.584 0.022 0.000 1.198 120 A CA 2.064 54.106 52.037 0.008 0.000 0.629 120 A CB -1.258 17.732 19.000 -0.017 0.000 0.830 120 A HN 0.477 nan 8.150 nan 0.000 0.446 121 Y N 0.517 120.784 120.300 -0.054 0.000 2.096 121 Y HA -0.293 4.257 4.550 -0.000 0.000 0.278 121 Y C 2.090 177.993 175.900 0.005 0.000 1.192 121 Y CA 2.144 60.232 58.100 -0.020 0.000 1.143 121 Y CB -0.485 37.993 38.460 0.029 0.000 0.963 121 Y HN 0.258 nan 8.280 nan 0.000 0.505 122 L N -0.564 120.633 121.223 -0.044 0.000 1.994 122 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 122 L C 2.325 179.078 176.870 -0.194 0.000 1.071 122 L CA 1.806 56.554 54.840 -0.152 0.000 0.745 122 L CB -0.728 41.280 42.059 -0.084 0.000 0.892 122 L HN 0.188 nan 8.230 nan 0.000 0.431 123 D N -0.842 119.481 120.400 -0.129 0.000 2.092 123 D HA -0.278 4.362 4.640 -0.000 0.000 0.193 123 D C 2.022 178.187 176.300 -0.225 0.000 0.994 123 D CA 1.355 55.277 54.000 -0.129 0.000 0.828 123 D CB -0.153 40.623 40.800 -0.041 0.000 0.963 123 D HN 0.267 nan 8.370 nan 0.000 0.450 124 Y N 1.167 121.239 120.300 -0.380 0.000 2.081 124 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 124 Y C 2.165 177.665 175.900 -0.667 0.000 1.163 124 Y CA 2.495 60.266 58.100 -0.548 0.000 1.135 124 Y CB -0.869 37.337 38.460 -0.422 0.000 0.970 124 Y HN 0.029 nan 8.280 nan 0.000 0.498 125 N N 0.377 118.832 118.700 -0.408 0.000 2.043 125 N HA -0.275 4.465 4.740 -0.000 0.000 0.193 125 N C 1.728 176.986 175.510 -0.420 0.000 1.037 125 N CA 1.837 54.625 53.050 -0.436 0.000 0.851 125 N CB -0.765 37.437 38.487 -0.476 0.000 1.027 125 N HN 0.476 nan 8.380 nan 0.000 0.422 126 N N -0.184 118.298 118.700 -0.364 0.000 2.091 126 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 126 N C 1.570 176.866 175.510 -0.358 0.000 1.021 126 N CA 1.230 54.103 53.050 -0.296 0.000 0.862 126 N CB -0.548 37.802 38.487 -0.228 0.000 1.018 126 N HN 0.370 nan 8.380 nan 0.000 0.429 127 L N 0.031 120.924 121.223 -0.549 0.000 1.929 127 L HA -0.148 4.192 4.340 -0.000 0.000 0.229 127 L C 1.814 178.311 176.870 -0.622 0.000 1.086 127 L CA 2.173 56.580 54.840 -0.722 0.000 0.798 127 L CB -1.457 39.845 42.059 -1.262 0.000 0.898 127 L HN 0.425 nan 8.230 nan 0.000 0.436 128 W N -0.140 120.841 121.300 -0.531 0.000 2.277 128 W HA -0.337 4.323 4.660 -0.000 0.000 0.327 128 W C 2.878 179.219 176.519 -0.297 0.000 1.284 128 W CA 1.674 58.715 57.345 -0.507 0.000 1.277 128 W CB -0.716 28.313 29.460 -0.719 0.000 1.141 128 W HN 0.260 nan 8.180 nan 0.000 0.482 129 R N 0.127 120.587 120.500 -0.067 0.000 2.096 129 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 129 R C 2.059 178.321 176.300 -0.063 0.000 1.139 129 R CA 2.434 58.500 56.100 -0.056 0.000 0.952 129 R CB -0.839 29.377 30.300 -0.140 0.000 0.854 129 R HN 0.101 nan 8.270 nan 0.000 0.436 130 T N 1.011 115.492 114.554 -0.123 0.000 2.746 130 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 130 T C 1.826 176.472 174.700 -0.091 0.000 1.039 130 T CA 1.698 63.733 62.100 -0.108 0.000 1.142 130 T CB -0.117 68.665 68.868 -0.143 0.000 0.866 130 T HN 0.265 nan 8.240 nan 0.000 0.444 131 M N 0.907 120.450 119.600 -0.096 0.000 2.149 131 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 131 M C 1.828 178.118 176.300 -0.018 0.000 1.064 131 M CA 1.424 56.694 55.300 -0.050 0.000 1.102 131 M CB -0.297 32.315 32.600 0.020 0.000 1.369 131 M HN 0.163 nan 8.290 nan 0.000 0.408 132 D N -0.210 120.191 120.400 0.001 0.000 2.162 132 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 132 D C 1.789 178.099 176.300 0.017 0.000 0.967 132 D CA 1.047 55.053 54.000 0.010 0.000 0.840 132 D CB -0.204 40.618 40.800 0.037 0.000 0.972 132 D HN 0.472 nan 8.370 nan 0.000 0.482 133 E N 0.419 120.629 120.200 0.017 0.000 2.051 133 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 133 E C 2.220 178.865 176.600 0.075 0.000 0.991 133 E CA 0.830 57.253 56.400 0.037 0.000 0.799 133 E CB -0.063 29.650 29.700 0.022 0.000 0.748 133 E HN 0.255 nan 8.360 nan 0.000 0.449 134 M N 0.134 119.761 119.600 0.045 0.000 2.159 134 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 134 M C 2.428 178.828 176.300 0.167 0.000 1.063 134 M CA 1.452 56.812 55.300 0.100 0.000 1.110 134 M CB -0.370 32.063 32.600 -0.279 0.000 1.374 134 M HN 0.191 nan 8.290 nan 0.000 0.411 135 G N 0.578 109.416 108.800 0.062 0.000 2.421 135 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 135 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 135 G C 1.566 176.511 174.900 0.074 0.000 1.171 135 G CA 0.730 45.865 45.100 0.059 0.000 0.775 135 G HN 0.380 nan 8.290 nan 0.000 0.543 136 K N 0.210 120.641 120.400 0.053 0.000 2.286 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 136 K C 2.201 178.837 176.600 0.059 0.000 1.045 136 K CA 1.234 57.543 56.287 0.037 0.000 0.935 136 K CB -0.044 32.477 32.500 0.034 0.000 0.737 136 K HN 0.514 nan 8.250 nan 0.000 0.460 137 E N 0.586 120.860 120.200 0.125 0.000 2.481 137 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 137 E C -0.213 176.443 176.600 0.092 0.000 1.047 137 E CA -0.008 56.463 56.400 0.119 0.000 0.867 137 E CB 0.333 30.164 29.700 0.218 0.000 0.858 137 E HN 0.194 nan 8.360 nan 0.000 0.513 138 I N 2.113 122.757 120.570 0.122 0.000 2.359 138 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 138 I C -2.293 173.843 176.117 0.033 0.000 0.987 138 I CA -2.657 58.703 61.300 0.101 0.000 1.225 138 I CB 1.604 39.736 38.000 0.219 0.000 1.366 138 I HN -0.177 nan 8.210 nan 0.000 0.466 139 P HA 0.057 nan 4.420 nan 0.000 0.274 139 P C 1.074 178.342 177.300 -0.055 0.000 1.291 139 P CA -0.224 62.807 63.100 -0.116 0.000 0.815 139 P CB 0.660 32.212 31.700 -0.247 0.000 0.897 140 V N 2.750 122.685 119.914 0.035 0.000 2.313 140 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 140 V C 1.757 177.984 176.094 0.221 0.000 1.070 140 V CA 2.413 64.820 62.300 0.178 0.000 1.057 140 V CB -1.122 30.713 31.823 0.021 0.000 0.653 140 V HN 0.552 nan 8.190 nan 0.000 0.450 141 D N 0.566 120.952 120.400 -0.024 0.000 2.339 141 D HA 0.260 4.900 4.640 -0.000 0.000 0.217 141 D C 0.830 176.935 176.300 -0.326 0.000 1.050 141 D CA 0.957 54.908 54.000 -0.082 0.000 0.856 141 D CB 0.558 41.249 40.800 -0.182 0.000 0.922 141 D HN 0.578 nan 8.370 nan 0.000 0.518 142 A N 1.037 123.487 122.820 -0.618 0.000 3.399 142 A HA 0.429 4.749 4.320 -0.000 0.000 0.262 142 A C -2.243 174.526 177.584 -1.357 0.000 1.145 142 A CA -0.839 50.277 52.037 -1.536 0.000 0.916 142 A CB 1.042 19.287 19.000 -1.258 0.000 1.360 142 A HN -0.171 nan 8.150 nan 0.000 0.628 143 P HA -0.239 nan 4.420 nan 0.000 0.217 143 P C 1.382 178.476 177.300 -0.343 0.000 1.162 143 P CA 2.292 65.075 63.100 -0.528 0.000 0.901 143 P CB -0.227 31.088 31.700 -0.642 0.000 0.793 144 W N -0.384 120.823 121.300 -0.155 0.000 2.560 144 W HA -0.080 4.580 4.660 -0.000 0.000 0.252 144 W C 1.606 178.079 176.519 -0.077 0.000 1.242 144 W CA 0.550 57.838 57.345 -0.095 0.000 1.242 144 W CB -1.616 27.790 29.460 -0.091 0.000 1.136 144 W HN 0.011 nan 8.180 nan 0.000 0.625 145 Q N 1.150 120.673 119.800 -0.461 0.000 2.392 145 Q HA 0.318 4.658 4.340 -0.000 0.000 0.203 145 Q C 1.325 177.209 176.000 -0.193 0.000 0.917 145 Q CA 0.533 56.167 55.803 -0.282 0.000 0.939 145 Q CB -0.196 28.297 28.738 -0.409 0.000 1.063 145 Q HN 0.284 nan 8.270 nan 0.000 0.516 146 A N 0.353 123.066 122.820 -0.179 0.000 2.536 146 A HA -0.023 4.297 4.320 -0.000 0.000 0.234 146 A C 1.077 178.525 177.584 -0.226 0.000 1.076 146 A CA 0.305 52.244 52.037 -0.162 0.000 0.769 146 A CB 0.188 19.132 19.000 -0.093 0.000 1.020 146 A HN 0.501 nan 8.150 nan 0.000 0.508 147 R N -0.043 120.280 120.500 -0.294 0.000 2.109 147 R HA -0.147 4.193 4.340 -0.000 0.000 0.227 147 R C 0.735 176.714 176.300 -0.536 0.000 1.132 147 R CA 1.834 57.687 56.100 -0.411 0.000 0.907 147 R CB -0.415 29.587 30.300 -0.497 0.000 0.825 147 R HN 0.869 nan 8.270 nan 0.000 0.432 148 H N 0.477 119.172 119.070 -0.625 0.000 2.682 148 H HA 0.119 4.675 4.556 -0.000 0.000 0.293 148 H C 1.338 176.147 175.328 -0.865 0.000 1.080 148 H CA 0.458 55.992 56.048 -0.856 0.000 1.189 148 H CB 0.044 29.000 29.762 -1.343 0.000 1.311 148 H HN 0.455 nan 8.280 nan 0.000 0.599 149 A N 0.634 123.221 122.820 -0.389 0.000 1.873 149 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 149 A C 2.394 179.970 177.584 -0.012 0.000 1.193 149 A CA 1.861 53.819 52.037 -0.132 0.000 0.629 149 A CB -0.374 18.589 19.000 -0.061 0.000 0.826 149 A HN 0.434 nan 8.150 nan 0.000 0.447 150 Q N -0.919 118.859 119.800 -0.037 0.000 2.079 150 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 150 Q C 2.139 178.172 176.000 0.055 0.000 0.974 150 Q CA 1.637 57.452 55.803 0.020 0.000 0.840 150 Q CB -0.145 28.592 28.738 -0.002 0.000 0.898 150 Q HN 0.813 nan 8.270 nan 0.000 0.430 151 E N -0.717 119.495 120.200 0.021 0.000 2.077 151 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 151 E C 1.414 178.167 176.600 0.255 0.000 0.989 151 E CA 1.325 57.781 56.400 0.092 0.000 0.800 151 E CB -0.074 29.657 29.700 0.052 0.000 0.746 151 E HN 0.462 nan 8.360 nan 0.000 0.452 152 W N 1.199 122.554 121.300 0.092 0.000 2.379 152 W HA -0.090 4.570 4.660 -0.000 0.000 0.307 152 W C 1.972 178.559 176.519 0.113 0.000 1.200 152 W CA 1.022 58.425 57.345 0.098 0.000 1.297 152 W CB -1.278 28.253 29.460 0.118 0.000 1.140 152 W HN 0.229 nan 8.180 nan 0.000 0.507 153 D N -0.140 120.471 120.400 0.352 0.000 2.384 153 D HA -0.114 4.526 4.640 -0.000 0.000 0.222 153 D C 1.480 177.897 176.300 0.195 0.000 0.976 153 D CA 1.009 55.167 54.000 0.264 0.000 0.915 153 D CB -0.021 40.910 40.800 0.218 0.000 0.896 153 D HN 0.064 nan 8.370 nan 0.000 0.523 154 K N -0.807 119.697 120.400 0.174 0.000 2.367 154 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 154 K C 0.415 177.086 176.600 0.119 0.000 1.027 154 K CA -0.147 56.213 56.287 0.122 0.000 1.075 154 K CB 0.501 33.058 32.500 0.096 0.000 0.845 154 K HN 0.208 nan 8.250 nan 0.000 0.529 155 M N 1.508 121.197 119.600 0.148 0.000 2.205 155 M HA 0.155 4.635 4.480 -0.000 0.000 0.344 155 M C -0.621 175.744 176.300 0.108 0.000 1.085 155 M CA -0.168 55.201 55.300 0.115 0.000 1.001 155 M CB 1.589 34.261 32.600 0.120 0.000 1.626 155 M HN -0.171 nan 8.290 nan 0.000 0.442 156 T N 4.756 119.356 114.554 0.076 0.000 2.926 156 T HA 0.077 4.427 4.350 -0.000 0.000 0.307 156 T C 1.435 176.155 174.700 0.035 0.000 1.059 156 T CA -0.338 61.800 62.100 0.064 0.000 1.122 156 T CB 0.705 69.601 68.868 0.047 0.000 0.972 156 T HN 0.702 nan 8.240 nan 0.000 0.545 157 M N 2.358 121.969 119.600 0.018 0.000 2.337 157 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 157 M C 2.041 178.310 176.300 -0.052 0.000 1.067 157 M CA 1.546 56.817 55.300 -0.048 0.000 1.074 157 M CB -0.848 31.646 32.600 -0.176 0.000 1.395 157 M HN 0.619 nan 8.290 nan 0.000 0.431 158 K N 0.271 120.647 120.400 -0.039 0.000 1.980 158 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 158 K C 1.321 177.927 176.600 0.011 0.000 1.043 158 K CA 1.932 58.208 56.287 -0.020 0.000 0.938 158 K CB -0.105 32.356 32.500 -0.064 0.000 0.724 158 K HN 0.081 nan 8.250 nan 0.000 0.438 159 D N 1.203 121.603 120.400 -0.000 0.000 2.268 159 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 159 D C 1.819 178.105 176.300 -0.023 0.000 1.010 159 D CA 1.684 55.680 54.000 -0.006 0.000 0.862 159 D CB -0.458 40.347 40.800 0.009 0.000 0.943 159 D HN 0.200 nan 8.370 nan 0.000 0.451 160 L N 0.349 121.554 121.223 -0.031 0.000 1.989 160 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 160 L C 2.158 178.982 176.870 -0.075 0.000 1.071 160 L CA 1.486 56.285 54.840 -0.069 0.000 0.749 160 L CB -0.486 41.513 42.059 -0.100 0.000 0.890 160 L HN 0.129 nan 8.230 nan 0.000 0.431 161 I N -0.235 120.311 120.570 -0.041 0.000 2.163 161 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 161 I C 1.680 177.761 176.117 -0.060 0.000 1.085 161 I CA 1.558 62.835 61.300 -0.038 0.000 1.347 161 I CB -0.534 37.519 38.000 0.088 0.000 1.044 161 I HN 0.326 nan 8.210 nan 0.000 0.408 162 D N 0.399 120.787 120.400 -0.020 0.000 2.371 162 D HA -0.136 4.504 4.640 -0.000 0.000 0.221 162 D C 1.882 178.084 176.300 -0.163 0.000 0.986 162 D CA 0.845 54.799 54.000 -0.076 0.000 0.899 162 D CB -0.081 40.701 40.800 -0.030 0.000 0.902 162 D HN 0.324 nan 8.370 nan 0.000 0.530 163 K N 0.548 120.867 120.400 -0.135 0.000 2.379 163 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 163 K C 1.564 178.078 176.600 -0.143 0.000 1.031 163 K CA 0.216 56.413 56.287 -0.150 0.000 1.037 163 K CB 0.429 32.876 32.500 -0.090 0.000 0.824 163 K HN 0.201 nan 8.250 nan 0.000 0.516 164 I N -3.544 116.947 120.570 -0.133 0.000 4.338 164 I HA 0.294 4.464 4.170 -0.000 0.000 0.329 164 I C -0.392 175.704 176.117 -0.036 0.000 1.378 164 I CA -0.698 60.565 61.300 -0.062 0.000 1.170 164 I CB 0.700 38.645 38.000 -0.092 0.000 1.206 164 I HN -0.154 nan 8.210 nan 0.000 0.432 165 C N 1.506 120.728 119.300 -0.129 0.000 2.281 165 C HA 0.379 4.839 4.460 -0.000 0.000 0.323 165 C C 0.564 175.483 174.990 -0.118 0.000 1.270 165 C CA -0.333 58.629 59.018 -0.093 0.000 1.559 165 C CB -0.035 27.599 27.740 -0.176 0.000 2.239 165 C HN 0.635 nan 8.230 nan 0.000 0.488 166 W N 1.442 122.671 121.300 -0.117 0.000 2.942 166 W HA 0.122 4.782 4.660 -0.000 0.000 0.263 166 W C 1.030 177.500 176.519 -0.081 0.000 1.296 166 W CA 0.058 57.351 57.345 -0.087 0.000 1.504 166 W CB -0.227 29.187 29.460 -0.078 0.000 1.096 166 W HN 0.453 nan 8.180 nan 0.000 0.639 167 T N 1.132 115.747 114.554 0.101 0.000 2.767 167 T HA 0.102 4.452 4.350 -0.000 0.000 0.288 167 T C 1.126 175.807 174.700 -0.032 0.000 0.963 167 T CA -0.637 61.482 62.100 0.032 0.000 1.019 167 T CB 2.018 70.894 68.868 0.014 0.000 0.923 167 T HN -0.006 nan 8.240 nan 0.000 0.468 168 K N 2.414 122.795 120.400 -0.032 0.000 2.218 168 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 168 K C 1.701 178.260 176.600 -0.069 0.000 1.046 168 K CA 1.483 57.733 56.287 -0.062 0.000 0.933 168 K CB -0.155 32.324 32.500 -0.034 0.000 0.728 168 K HN 0.568 nan 8.250 nan 0.000 0.454 169 T N 0.619 115.155 114.554 -0.031 0.000 2.590 169 T HA -0.096 4.254 4.350 -0.000 0.000 0.257 169 T C 1.883 176.611 174.700 0.046 0.000 1.080 169 T CA 1.459 63.565 62.100 0.010 0.000 1.180 169 T CB -0.501 68.369 68.868 0.003 0.000 0.865 169 T HN 0.403 nan 8.240 nan 0.000 0.403 170 A N 1.746 124.572 122.820 0.008 0.000 2.042 170 A HA -0.215 4.105 4.320 -0.000 0.000 0.222 170 A C 2.254 179.762 177.584 -0.128 0.000 1.167 170 A CA 2.154 54.180 52.037 -0.018 0.000 0.649 170 A CB -0.711 18.229 19.000 -0.100 0.000 0.809 170 A HN 0.524 nan 8.150 nan 0.000 0.457 171 R N -0.275 120.109 120.500 -0.193 0.000 2.052 171 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 171 R C 1.865 177.756 176.300 -0.682 0.000 1.145 171 R CA 1.371 57.230 56.100 -0.401 0.000 0.952 171 R CB -0.486 29.591 30.300 -0.372 0.000 0.847 171 R HN 0.549 nan 8.270 nan 0.000 0.431 172 E N -0.030 119.856 120.200 -0.523 0.000 2.130 172 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 172 E C 1.891 178.412 176.600 -0.132 0.000 0.998 172 E CA 1.388 57.526 56.400 -0.436 0.000 0.806 172 E CB -0.272 29.346 29.700 -0.136 0.000 0.738 172 E HN 0.361 nan 8.360 nan 0.000 0.459 173 F N 1.272 121.165 119.950 -0.096 0.000 2.102 173 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 173 F C 2.528 178.425 175.800 0.162 0.000 1.105 173 F CA 1.287 59.351 58.000 0.106 0.000 1.239 173 F CB -0.177 38.932 39.000 0.181 0.000 0.991 173 F HN -0.021 nan 8.300 nan 0.000 0.474 174 A N -0.110 122.818 122.820 0.180 0.000 1.873 174 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 174 A C 1.991 179.790 177.584 0.358 0.000 1.193 174 A CA 1.932 54.047 52.037 0.129 0.000 0.629 174 A CB -1.471 17.453 19.000 -0.126 0.000 0.826 174 A HN 0.462 nan 8.150 nan 0.000 0.447 175 Y N -0.782 119.595 120.300 0.129 0.000 2.014 175 Y HA -0.238 4.312 4.550 -0.000 0.000 0.272 175 Y C 2.336 178.325 175.900 0.149 0.000 1.164 175 Y CA 1.059 59.212 58.100 0.088 0.000 1.114 175 Y CB -1.634 36.860 38.460 0.056 0.000 0.961 175 Y HN 0.292 nan 8.280 nan 0.000 0.489 176 L N -0.531 120.902 121.223 0.350 0.000 1.997 176 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 176 L C 2.378 179.482 176.870 0.389 0.000 1.074 176 L CA 1.782 56.789 54.840 0.277 0.000 0.763 176 L CB -1.201 40.949 42.059 0.151 0.000 0.890 176 L HN 0.181 nan 8.230 nan 0.000 0.434 177 F N -0.872 119.322 119.950 0.408 0.000 2.087 177 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 177 F C 2.235 178.314 175.800 0.464 0.000 1.100 177 F CA 2.132 60.445 58.000 0.522 0.000 1.226 177 F CB -0.633 38.781 39.000 0.690 0.000 0.983 177 F HN -0.050 nan 8.300 nan 0.000 0.479 178 V N 0.865 121.004 119.914 0.375 0.000 2.295 178 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 178 V C 2.281 178.448 176.094 0.123 0.000 1.049 178 V CA 2.198 64.572 62.300 0.123 0.000 1.024 178 V CB -0.826 30.900 31.823 -0.162 0.000 0.648 178 V HN 0.378 nan 8.190 nan 0.000 0.447 179 N N 0.379 119.144 118.700 0.107 0.000 2.036 179 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 179 N C 1.779 177.325 175.510 0.060 0.000 1.037 179 N CA 1.927 55.010 53.050 0.055 0.000 0.855 179 N CB -0.444 38.086 38.487 0.072 0.000 1.033 179 N HN 0.442 nan 8.380 nan 0.000 0.423 180 I N 1.164 121.811 120.570 0.129 0.000 2.286 180 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 180 I C 1.501 177.730 176.117 0.186 0.000 1.115 180 I CA 0.967 62.357 61.300 0.151 0.000 1.392 180 I CB -0.215 37.915 38.000 0.217 0.000 1.065 180 I HN 0.147 nan 8.210 nan 0.000 0.418 181 N N -0.165 118.606 118.700 0.120 0.000 2.392 181 N HA 0.042 4.782 4.740 -0.000 0.000 0.177 181 N C 1.155 176.814 175.510 0.248 0.000 1.066 181 N CA 0.789 53.935 53.050 0.161 0.000 0.895 181 N CB 1.286 39.749 38.487 -0.041 0.000 0.988 181 N HN 0.189 nan 8.380 nan 0.000 0.457 182 V N 0.491 120.518 119.914 0.189 0.000 3.382 182 V HA -0.018 4.102 4.120 -0.000 0.000 0.296 182 V C 0.419 176.506 176.094 -0.011 0.000 1.529 182 V CA 0.398 62.776 62.300 0.131 0.000 1.048 182 V CB 0.263 32.244 31.823 0.264 0.000 0.878 182 V HN 0.347 nan 8.190 nan 0.000 0.442 183 T N -1.830 112.626 114.554 -0.163 0.000 3.897 183 T HA -0.205 4.145 4.350 -0.000 0.000 0.353 183 T C 0.148 174.735 174.700 -0.188 0.000 0.758 183 T CA 0.975 62.892 62.100 -0.304 0.000 1.883 183 T CB -2.132 66.392 68.868 -0.573 0.000 1.849 183 T HN 0.521 nan 8.240 nan 0.000 0.791 184 S N -0.188 115.411 115.700 -0.168 0.000 2.607 184 S HA 0.580 5.050 4.470 -0.000 0.000 0.273 184 S C -0.826 173.627 174.600 -0.245 0.000 1.148 184 S CA -1.224 56.814 58.200 -0.270 0.000 0.833 184 S CB 1.802 64.682 63.200 -0.533 0.000 1.130 184 S HN 0.371 nan 8.310 nan 0.000 0.470 185 E N 2.797 122.799 120.200 -0.331 0.000 2.331 185 E HA 0.207 4.557 4.350 -0.000 0.000 0.272 185 E C -1.575 174.799 176.600 -0.377 0.000 1.036 185 E CA -2.125 54.084 56.400 -0.320 0.000 0.864 185 E CB 0.595 30.066 29.700 -0.382 0.000 1.035 185 E HN 0.273 nan 8.360 nan 0.000 0.408 186 P HA -0.205 nan 4.420 nan 0.000 0.218 186 P C 0.858 178.040 177.300 -0.197 0.000 1.146 186 P CA 1.561 64.513 63.100 -0.246 0.000 0.813 186 P CB 0.021 31.573 31.700 -0.247 0.000 0.778 187 H N -1.017 117.921 119.070 -0.220 0.000 2.539 187 H HA 0.251 4.807 4.556 -0.000 0.000 0.267 187 H C 1.113 176.379 175.328 -0.103 0.000 0.982 187 H CA 0.130 56.088 56.048 -0.151 0.000 1.146 187 H CB -0.250 29.416 29.762 -0.160 0.000 1.382 187 H HN 0.211 nan 8.280 nan 0.000 0.577 188 E N 1.200 121.073 120.200 -0.544 0.000 2.276 188 E HA 0.069 4.418 4.350 -0.000 0.000 0.193 188 E C 0.957 177.439 176.600 -0.195 0.000 0.983 188 E CA 0.391 56.548 56.400 -0.404 0.000 0.861 188 E CB 1.008 30.359 29.700 -0.583 0.000 0.817 188 E HN 0.330 nan 8.360 nan 0.000 0.485 189 V N -0.845 118.969 119.914 -0.167 0.000 2.975 189 V HA 0.438 4.558 4.120 -0.000 0.000 0.318 189 V C -0.049 176.168 176.094 0.206 0.000 1.077 189 V CA -1.054 61.288 62.300 0.070 0.000 1.000 189 V CB 1.875 33.809 31.823 0.186 0.000 1.066 189 V HN -0.015 nan 8.190 nan 0.000 0.452 190 S N 2.641 118.559 115.700 0.364 0.000 2.505 190 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 190 S C 1.364 176.220 174.600 0.426 0.000 1.274 190 S CA 0.072 58.494 58.200 0.370 0.000 1.053 190 S CB 0.702 64.151 63.200 0.416 0.000 0.919 190 S HN 1.767 nan 8.310 nan 0.000 0.490 191 A N 5.454 128.438 122.820 0.272 0.000 1.892 191 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 191 A C 2.026 179.781 177.584 0.285 0.000 1.188 191 A CA 1.879 54.043 52.037 0.211 0.000 0.631 191 A CB -1.047 17.994 19.000 0.067 0.000 0.822 191 A HN 1.009 nan 8.150 nan 0.000 0.447 192 L N -1.328 120.101 121.223 0.344 0.000 1.971 192 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 192 L C 2.226 179.353 176.870 0.429 0.000 1.072 192 L CA 2.798 57.888 54.840 0.417 0.000 0.758 192 L CB -1.070 41.247 42.059 0.430 0.000 0.889 192 L HN 0.655 nan 8.230 nan 0.000 0.433 193 W N -0.338 121.134 121.300 0.286 0.000 2.317 193 W HA -0.323 4.337 4.660 -0.000 0.000 0.318 193 W C 2.445 179.263 176.519 0.498 0.000 1.227 193 W CA 2.327 59.861 57.345 0.315 0.000 1.269 193 W CB -0.971 28.682 29.460 0.321 0.000 1.155 193 W HN 0.313 nan 8.180 nan 0.000 0.484 194 F N 0.792 120.832 119.950 0.149 0.000 2.043 194 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 194 F C 2.334 178.097 175.800 -0.061 0.000 1.121 194 F CA 2.649 60.553 58.000 -0.159 0.000 1.199 194 F CB -0.974 38.081 39.000 0.092 0.000 0.968 194 F HN -0.156 nan 8.300 nan 0.000 0.478 195 L N -1.180 120.173 121.223 0.216 0.000 2.089 195 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 195 L C 2.317 179.185 176.870 -0.004 0.000 1.079 195 L CA 2.000 56.892 54.840 0.087 0.000 0.758 195 L CB -1.005 41.088 42.059 0.057 0.000 0.891 195 L HN 0.527 nan 8.230 nan 0.000 0.433 196 W N -0.139 121.077 121.300 -0.140 0.000 2.378 196 W HA -0.268 4.392 4.660 -0.000 0.000 0.313 196 W C 2.654 178.990 176.519 -0.305 0.000 1.197 196 W CA 1.401 58.637 57.345 -0.182 0.000 1.304 196 W CB -0.786 28.590 29.460 -0.140 0.000 1.148 196 W HN 0.098 nan 8.180 nan 0.000 0.494 197 Y N 0.919 120.745 120.300 -0.788 0.000 2.102 197 Y HA -0.375 4.175 4.550 -0.000 0.000 0.280 197 Y C 2.297 177.624 175.900 -0.954 0.000 1.178 197 Y CA 3.319 60.721 58.100 -1.164 0.000 1.146 197 Y CB -0.760 37.028 38.460 -1.119 0.000 0.968 197 Y HN -0.123 nan 8.280 nan 0.000 0.504 198 V N 0.333 119.848 119.914 -0.666 0.000 2.307 198 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 198 V C 2.371 178.141 176.094 -0.540 0.000 1.045 198 V CA 2.163 64.148 62.300 -0.525 0.000 1.024 198 V CB -0.795 30.872 31.823 -0.260 0.000 0.651 198 V HN 0.289 nan 8.190 nan 0.000 0.449 199 R N 1.701 121.921 120.500 -0.467 0.000 2.083 199 R HA -0.242 4.098 4.340 -0.000 0.000 0.237 199 R C 2.348 178.300 176.300 -0.579 0.000 1.137 199 R CA 2.312 58.171 56.100 -0.401 0.000 0.951 199 R CB -0.869 29.284 30.300 -0.246 0.000 0.851 199 R HN 0.734 nan 8.270 nan 0.000 0.434 200 Q N -1.199 118.085 119.800 -0.859 0.000 2.368 200 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 200 Q C 1.525 176.911 176.000 -1.023 0.000 0.982 200 Q CA 1.857 57.104 55.803 -0.928 0.000 0.884 200 Q CB -0.634 27.261 28.738 -1.405 0.000 0.933 200 Q HN 0.354 nan 8.270 nan 0.000 0.460 201 C N -0.747 117.844 119.300 -1.180 0.000 2.735 201 C HA 0.563 5.023 4.460 -0.000 0.000 0.271 201 C C 1.443 175.677 174.990 -1.259 0.000 1.281 201 C CA 0.222 58.197 59.018 -1.738 0.000 1.719 201 C CB -0.374 26.331 27.740 -1.725 0.000 2.024 201 C HN 0.817 nan 8.230 nan 0.000 0.566 202 G N 0.007 108.383 108.800 -0.708 0.000 2.189 202 G HA2 0.407 4.367 3.960 -0.000 0.000 0.113 202 G HA3 0.407 4.367 3.960 -0.000 0.000 0.113 202 G C 0.296 175.032 174.900 -0.274 0.000 1.038 202 G CA -0.166 44.694 45.100 -0.401 0.000 0.704 202 G HN 1.443 nan 8.290 nan 0.000 0.490 203 G N -1.261 107.371 108.800 -0.279 0.000 2.785 203 G HA2 0.222 4.182 3.960 -0.000 0.000 0.685 203 G HA3 0.222 4.182 3.960 -0.000 0.000 0.685 203 G C 1.363 176.222 174.900 -0.068 0.000 1.480 203 G CA 0.841 45.848 45.100 -0.155 0.000 0.915 203 G HN 1.990 nan 8.290 nan 0.000 0.576 204 T N -0.796 113.779 114.554 0.035 0.000 2.594 204 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 204 T C 2.749 177.523 174.700 0.124 0.000 1.070 204 T CA 3.696 65.893 62.100 0.162 0.000 1.166 204 T CB -0.956 67.943 68.868 0.052 0.000 0.862 204 T HN 2.375 nan 8.240 nan 0.000 0.436 205 A N 2.471 125.319 122.820 0.048 0.000 1.882 205 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 205 A C 2.482 180.073 177.584 0.011 0.000 1.253 205 A CA 3.096 55.146 52.037 0.022 0.000 0.664 205 A CB -1.140 17.841 19.000 -0.033 0.000 0.838 205 A HN 0.599 nan 8.150 nan 0.000 0.460 206 R N -0.475 120.023 120.500 -0.005 0.000 2.070 206 R HA -0.010 4.330 4.340 -0.000 0.000 0.233 206 R C 2.059 178.408 176.300 0.081 0.000 1.137 206 R CA 1.753 57.868 56.100 0.026 0.000 0.945 206 R CB -0.694 29.611 30.300 0.007 0.000 0.845 206 R HN 0.576 nan 8.270 nan 0.000 0.430 207 I N -0.285 120.312 120.570 0.045 0.000 2.623 207 I HA -0.252 3.918 4.170 -0.000 0.000 0.261 207 I C 1.194 177.412 176.117 0.168 0.000 1.204 207 I CA 1.233 62.583 61.300 0.084 0.000 1.444 207 I CB 0.037 38.028 38.000 -0.015 0.000 1.094 207 I HN 0.282 nan 8.210 nan 0.000 0.451 208 F N -0.383 119.549 119.950 -0.030 0.000 2.592 208 F HA 0.262 4.789 4.527 -0.000 0.000 0.280 208 F C 1.540 177.225 175.800 -0.192 0.000 1.083 208 F CA -0.198 57.734 58.000 -0.113 0.000 1.365 208 F CB 0.147 39.027 39.000 -0.200 0.000 1.100 208 F HN -0.240 nan 8.300 nan 0.000 0.633 209 S N 0.635 116.349 115.700 0.024 0.000 2.558 209 S HA 0.031 4.501 4.470 -0.000 0.000 0.287 209 S C 0.889 175.420 174.600 -0.116 0.000 1.321 209 S CA 0.324 58.497 58.200 -0.046 0.000 1.048 209 S CB 1.721 64.906 63.200 -0.025 0.000 0.844 209 S HN 0.224 nan 8.310 nan 0.000 0.512 210 V N 2.503 122.346 119.914 -0.118 0.000 2.908 210 V HA -0.056 4.064 4.120 -0.000 0.000 0.240 210 V C 1.960 178.002 176.094 -0.087 0.000 1.117 210 V CA 1.443 63.658 62.300 -0.141 0.000 1.133 210 V CB -0.573 31.153 31.823 -0.162 0.000 0.857 210 V HN 1.027 nan 8.190 nan 0.000 0.478 211 T N 0.763 115.284 114.554 -0.055 0.000 2.881 211 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 211 T C 1.347 176.029 174.700 -0.030 0.000 1.068 211 T CA 1.994 64.075 62.100 -0.033 0.000 1.131 211 T CB -0.248 68.614 68.868 -0.011 0.000 0.871 211 T HN 0.500 nan 8.240 nan 0.000 0.479 212 N N 0.153 118.834 118.700 -0.032 0.000 2.193 212 N HA 0.236 4.976 4.740 -0.000 0.000 0.236 212 N C 0.159 175.651 175.510 -0.030 0.000 1.347 212 N CA -0.029 53.005 53.050 -0.027 0.000 0.812 212 N CB 0.555 39.035 38.487 -0.011 0.000 1.297 212 N HN 0.312 nan 8.380 nan 0.000 0.499 213 G N -1.725 107.048 108.800 -0.046 0.000 2.642 213 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 213 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 213 G C 0.799 175.649 174.900 -0.084 0.000 1.345 213 G CA -0.370 44.709 45.100 -0.034 0.000 1.043 213 G HN 0.093 nan 8.290 nan 0.000 0.528 214 G N -0.920 107.837 108.800 -0.071 0.000 2.776 214 G HA2 0.087 4.047 3.960 -0.000 0.000 0.209 214 G HA3 0.087 4.047 3.960 -0.000 0.000 0.209 214 G C 0.866 175.681 174.900 -0.142 0.000 1.145 214 G CA 0.406 45.370 45.100 -0.227 0.000 0.791 214 G HN 0.378 nan 8.290 nan 0.000 0.530 215 Q N 0.040 119.747 119.800 -0.156 0.000 2.175 215 Q HA 0.199 4.539 4.340 -0.000 0.000 0.225 215 Q C 1.148 177.059 176.000 -0.147 0.000 0.837 215 Q CA -0.210 55.448 55.803 -0.242 0.000 1.032 215 Q CB 0.533 29.009 28.738 -0.438 0.000 1.137 215 Q HN 0.655 nan 8.270 nan 0.000 0.483 216 E N 2.069 122.199 120.200 -0.116 0.000 2.107 216 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 216 E C 0.225 176.762 176.600 -0.105 0.000 0.982 216 E CA 0.772 57.111 56.400 -0.102 0.000 0.809 216 E CB 0.462 30.101 29.700 -0.102 0.000 0.756 216 E HN 0.353 nan 8.360 nan 0.000 0.459 217 R N -1.272 119.144 120.500 -0.141 0.000 2.716 217 R HA 0.436 4.776 4.340 -0.000 0.000 0.271 217 R C -1.196 174.853 176.300 -0.417 0.000 1.028 217 R CA -0.995 54.940 56.100 -0.274 0.000 0.883 217 R CB 1.157 31.308 30.300 -0.249 0.000 1.250 217 R HN -0.237 nan 8.270 nan 0.000 0.465 218 K N 0.459 120.443 120.400 -0.692 0.000 2.354 218 K HA 0.473 4.793 4.320 -0.000 0.000 0.238 218 K C -0.964 175.377 176.600 -0.432 0.000 1.068 218 K CA -0.815 55.068 56.287 -0.674 0.000 0.925 218 K CB 1.218 33.354 32.500 -0.607 0.000 1.286 218 K HN 0.293 nan 8.250 nan 0.000 0.500 219 F N 1.121 121.072 119.950 0.001 0.000 2.415 219 F HA 0.196 4.723 4.527 -0.000 0.000 0.348 219 F C 0.159 176.031 175.800 0.120 0.000 1.119 219 F CA -1.247 56.786 58.000 0.054 0.000 1.069 219 F CB 1.404 40.391 39.000 -0.021 0.000 1.124 219 F HN -0.009 nan 8.300 nan 0.000 0.472 220 V N 3.876 123.966 119.914 0.293 0.000 2.403 220 V HA 0.293 4.413 4.120 -0.000 0.000 0.265 220 V C 0.809 176.527 176.094 -0.628 0.000 1.034 220 V CA 1.042 63.316 62.300 -0.044 0.000 1.036 220 V CB -0.055 31.792 31.823 0.040 0.000 1.032 220 V HN 1.143 nan 8.190 nan 0.000 0.478 221 G N 3.213 110.891 108.800 -1.870 0.000 2.284 221 G HA2 0.247 4.207 3.960 -0.000 0.000 0.201 221 G HA3 0.247 4.207 3.960 -0.000 0.000 0.201 221 G C 0.585 174.858 174.900 -1.045 0.000 0.998 221 G CA -0.245 43.853 45.100 -1.670 0.000 0.651 221 G HN 2.214 nan 8.290 nan 0.000 0.489 222 G N -0.792 107.672 108.800 -0.561 0.000 3.055 222 G HA2 0.400 4.360 3.960 -0.000 0.000 0.685 222 G HA3 0.400 4.360 3.960 -0.000 0.000 0.685 222 G C 0.857 175.848 174.900 0.151 0.000 1.212 222 G CA 0.888 46.086 45.100 0.163 0.000 0.822 222 G HN 1.838 nan 8.290 nan 0.000 0.610 223 S N 0.862 116.749 115.700 0.312 0.000 2.419 223 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 223 S C 2.665 177.356 174.600 0.151 0.000 1.019 223 S CA 2.049 60.472 58.200 0.372 0.000 0.982 223 S CB -0.408 63.032 63.200 0.401 0.000 0.789 223 S HN 2.222 nan 8.310 nan 0.000 0.490 224 G N 1.705 110.596 108.800 0.152 0.000 2.469 224 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 224 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 224 G C 1.476 176.407 174.900 0.053 0.000 1.150 224 G CA 0.993 46.173 45.100 0.133 0.000 0.763 224 G HN 0.657 nan 8.290 nan 0.000 0.561 225 Q N -0.116 119.678 119.800 -0.009 0.000 2.197 225 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 225 Q C 2.785 178.728 176.000 -0.095 0.000 0.993 225 Q CA 1.653 57.413 55.803 -0.072 0.000 0.883 225 Q CB -0.510 28.142 28.738 -0.144 0.000 0.916 225 Q HN 0.444 nan 8.270 nan 0.000 0.418 226 V N 0.685 120.517 119.914 -0.136 0.000 2.324 226 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 226 V C 2.206 178.262 176.094 -0.063 0.000 1.060 226 V CA 2.202 64.415 62.300 -0.145 0.000 1.042 226 V CB -0.637 31.084 31.823 -0.169 0.000 0.650 226 V HN 0.324 nan 8.190 nan 0.000 0.450 227 S N -0.598 115.093 115.700 -0.015 0.000 2.357 227 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 227 S C 1.859 176.461 174.600 0.003 0.000 1.031 227 S CA 1.290 59.495 58.200 0.008 0.000 0.982 227 S CB -0.290 62.936 63.200 0.044 0.000 0.853 227 S HN 0.718 nan 8.310 nan 0.000 0.458 228 E N 1.370 121.575 120.200 0.009 0.000 2.049 228 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 228 E C 2.321 178.913 176.600 -0.014 0.000 1.007 228 E CA 1.094 57.498 56.400 0.006 0.000 0.809 228 E CB -0.231 29.475 29.700 0.010 0.000 0.749 228 E HN 0.375 nan 8.360 nan 0.000 0.450 229 Q N 0.748 120.527 119.800 -0.035 0.000 1.948 229 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 229 Q C 2.384 178.364 176.000 -0.032 0.000 0.992 229 Q CA 1.094 56.871 55.803 -0.044 0.000 0.849 229 Q CB -0.733 27.962 28.738 -0.071 0.000 0.918 229 Q HN 0.382 nan 8.270 nan 0.000 0.421 230 I N 0.463 121.012 120.570 -0.035 0.000 2.730 230 I HA -0.280 3.890 4.170 -0.000 0.000 0.266 230 I C 2.177 178.286 176.117 -0.013 0.000 1.228 230 I CA 0.755 62.040 61.300 -0.024 0.000 1.445 230 I CB -0.005 37.981 38.000 -0.023 0.000 1.102 230 I HN 0.264 nan 8.210 nan 0.000 0.464 231 M N -0.281 119.312 119.600 -0.010 0.000 2.248 231 M HA 0.025 4.505 4.480 -0.000 0.000 0.265 231 M C 2.054 178.353 176.300 -0.003 0.000 1.079 231 M CA 1.647 56.944 55.300 -0.005 0.000 1.150 231 M CB -0.335 32.265 32.600 -0.000 0.000 1.366 231 M HN 0.215 nan 8.290 nan 0.000 0.433 232 G N 1.106 109.902 108.800 -0.006 0.000 2.450 232 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 232 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 232 G C 1.371 176.269 174.900 -0.003 0.000 1.130 232 G CA 0.722 45.819 45.100 -0.004 0.000 0.760 232 G HN 0.478 nan 8.290 nan 0.000 0.557 233 L N -0.440 120.779 121.223 -0.006 0.000 2.291 233 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 233 L C 2.508 179.381 176.870 0.005 0.000 1.120 233 L CA 0.336 55.174 54.840 -0.003 0.000 0.799 233 L CB -0.230 41.825 42.059 -0.007 0.000 0.925 233 L HN 0.222 nan 8.230 nan 0.000 0.446 234 L N -1.408 119.819 121.223 0.007 0.000 2.425 234 L HA 0.251 4.591 4.340 -0.000 0.000 0.215 234 L C 1.937 178.819 176.870 0.022 0.000 1.065 234 L CA 0.505 55.354 54.840 0.016 0.000 0.842 234 L CB -0.651 41.415 42.059 0.011 0.000 1.033 234 L HN 0.334 nan 8.230 nan 0.000 0.474 235 G N 1.319 110.128 108.800 0.016 0.000 2.692 235 G HA2 -0.514 3.446 3.960 -0.000 0.000 0.339 235 G HA3 -0.514 3.446 3.960 -0.000 0.000 0.339 235 G C 0.930 175.848 174.900 0.031 0.000 1.226 235 G CA 0.892 46.004 45.100 0.020 0.000 0.979 235 G HN 0.362 nan 8.290 nan 0.000 0.549 236 D N 0.830 121.255 120.400 0.041 0.000 2.242 236 D HA -0.158 4.482 4.640 -0.000 0.000 0.190 236 D C 1.993 178.343 176.300 0.083 0.000 1.012 236 D CA 1.815 55.852 54.000 0.062 0.000 0.875 236 D CB -0.223 40.617 40.800 0.066 0.000 0.922 236 D HN 0.599 nan 8.370 nan 0.000 0.448 237 K N -0.306 120.144 120.400 0.083 0.000 2.706 237 K HA 0.098 4.418 4.320 -0.000 0.000 0.217 237 K C -0.465 176.139 176.600 0.006 0.000 1.019 237 K CA -0.094 56.248 56.287 0.092 0.000 1.181 237 K CB 0.692 33.262 32.500 0.116 0.000 0.940 237 K HN -0.008 nan 8.250 nan 0.000 0.491 238 V N 2.435 122.347 119.914 -0.003 0.000 2.439 238 V HA 0.108 4.228 4.120 -0.000 0.000 0.277 238 V C -0.664 175.408 176.094 -0.038 0.000 1.008 238 V CA -1.044 61.231 62.300 -0.042 0.000 0.846 238 V CB 1.312 33.120 31.823 -0.026 0.000 1.031 238 V HN 0.071 nan 8.190 nan 0.000 0.441 239 K N 5.423 125.779 120.400 -0.073 0.000 2.276 239 K HA 0.545 4.865 4.320 -0.000 0.000 0.285 239 K C -0.310 176.255 176.600 -0.059 0.000 1.062 239 K CA -0.153 56.107 56.287 -0.045 0.000 0.918 239 K CB 1.721 34.192 32.500 -0.049 0.000 1.055 239 K HN 0.485 nan 8.250 nan 0.000 0.477 240 L N 0.683 121.886 121.223 -0.034 0.000 2.454 240 L HA 0.141 4.481 4.340 -0.000 0.000 0.256 240 L C 0.809 177.647 176.870 -0.053 0.000 1.136 240 L CA -0.548 54.262 54.840 -0.049 0.000 0.804 240 L CB 0.483 42.524 42.059 -0.031 0.000 1.181 240 L HN 0.712 nan 8.230 nan 0.000 0.469 241 S N 0.357 116.009 115.700 -0.081 0.000 3.559 241 S HA -0.154 4.316 4.470 -0.000 0.000 0.369 241 S C -0.013 174.542 174.600 -0.075 0.000 0.987 241 S CA 0.649 58.797 58.200 -0.087 0.000 1.187 241 S CB -1.036 62.137 63.200 -0.045 0.000 0.914 241 S HN 0.644 nan 8.310 nan 0.000 0.480 242 S N 1.233 116.873 115.700 -0.100 0.000 2.204 242 S HA 0.343 4.813 4.470 -0.000 0.000 0.147 242 S C -2.698 171.838 174.600 -0.106 0.000 1.711 242 S CA -0.941 57.217 58.200 -0.069 0.000 1.274 242 S CB 1.279 64.453 63.200 -0.043 0.000 1.257 242 S HN 0.119 nan 8.310 nan 0.000 0.404 243 P HA 0.116 nan 4.420 nan 0.000 0.270 243 P C -0.165 177.119 177.300 -0.028 0.000 1.242 243 P CA -0.089 62.949 63.100 -0.104 0.000 0.768 243 P CB 0.489 32.151 31.700 -0.064 0.000 0.820 244 V N 3.950 123.845 119.914 -0.031 0.000 2.655 244 V HA 0.032 4.152 4.120 -0.000 0.000 0.300 244 V C 1.518 177.620 176.094 0.013 0.000 1.044 244 V CA 1.239 63.521 62.300 -0.030 0.000 1.095 244 V CB 0.799 32.581 31.823 -0.068 0.000 0.952 244 V HN 0.621 nan 8.190 nan 0.000 0.485 245 T N 3.103 117.669 114.554 0.022 0.000 3.009 245 T HA 0.217 4.567 4.350 -0.000 0.000 0.267 245 T C -0.724 174.052 174.700 0.127 0.000 0.942 245 T CA 0.028 62.171 62.100 0.071 0.000 0.883 245 T CB 0.032 68.925 68.868 0.041 0.000 1.192 245 T HN 0.590 nan 8.240 nan 0.000 0.524 246 Y N 0.814 121.042 120.300 -0.120 0.000 2.482 246 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 246 Y C -2.153 173.620 175.900 -0.210 0.000 1.091 246 Y CA -1.800 56.210 58.100 -0.149 0.000 1.027 246 Y CB 1.305 39.701 38.460 -0.107 0.000 1.306 246 Y HN 0.040 nan 8.280 nan 0.000 0.446 247 I N 5.776 125.876 120.570 -0.784 0.000 2.497 247 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 247 I C -1.515 174.135 176.117 -0.779 0.000 1.060 247 I CA -0.609 60.281 61.300 -0.683 0.000 1.071 247 I CB 1.656 39.337 38.000 -0.533 0.000 1.216 247 I HN 0.536 nan 8.210 nan 0.000 0.442 248 D N 6.885 126.855 120.400 -0.716 0.000 2.414 248 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 248 D C -0.286 175.898 176.300 -0.192 0.000 1.070 248 D CA -0.260 53.470 54.000 -0.450 0.000 0.839 248 D CB 1.263 41.859 40.800 -0.339 0.000 1.079 248 D HN 0.593 nan 8.370 nan 0.000 0.521 249 Q N 1.304 121.038 119.800 -0.111 0.000 2.324 249 Q HA 0.240 4.580 4.340 -0.000 0.000 0.373 249 Q C 0.096 176.079 176.000 -0.029 0.000 0.909 249 Q CA -0.501 55.265 55.803 -0.062 0.000 1.135 249 Q CB 0.317 29.026 28.738 -0.048 0.000 1.313 249 Q HN 0.258 nan 8.270 nan 0.000 0.417 250 T N -4.222 110.323 114.554 -0.016 0.000 3.015 250 T HA 0.090 4.440 4.350 -0.000 0.000 0.250 250 T C 0.555 175.258 174.700 0.004 0.000 1.057 250 T CA 0.068 62.170 62.100 0.003 0.000 1.066 250 T CB 0.225 69.104 68.868 0.018 0.000 0.959 250 T HN 0.240 nan 8.240 nan 0.000 0.488 251 D N 1.502 121.904 120.400 0.004 0.000 2.451 251 D HA 0.166 4.806 4.640 -0.000 0.000 0.259 251 D C 0.606 176.902 176.300 -0.006 0.000 1.201 251 D CA -0.416 53.589 54.000 0.009 0.000 1.028 251 D CB 1.074 41.888 40.800 0.023 0.000 1.095 251 D HN -0.008 nan 8.370 nan 0.000 0.539 252 D N -0.271 120.128 120.400 -0.001 0.000 2.219 252 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 252 D C -0.037 176.249 176.300 -0.025 0.000 0.970 252 D CA 0.983 54.976 54.000 -0.012 0.000 0.851 252 D CB 0.293 41.093 40.800 -0.000 0.000 0.943 252 D HN 0.204 nan 8.370 nan 0.000 0.488 253 N N 0.482 119.179 118.700 -0.006 0.000 2.321 253 N HA 0.306 5.046 4.740 -0.000 0.000 0.299 253 N C -0.276 175.231 175.510 -0.005 0.000 1.048 253 N CA -0.440 52.610 53.050 -0.000 0.000 0.836 253 N CB 2.440 40.951 38.487 0.041 0.000 1.269 253 N HN -0.058 nan 8.380 nan 0.000 0.486 254 I N 2.616 123.170 120.570 -0.027 0.000 2.441 254 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 254 I C 0.619 176.717 176.117 -0.031 0.000 1.049 254 I CA -0.206 61.066 61.300 -0.046 0.000 1.381 254 I CB 0.665 38.624 38.000 -0.069 0.000 1.409 254 I HN 0.250 nan 8.210 nan 0.000 0.523 255 I N 6.638 127.164 120.570 -0.074 0.000 2.499 255 I HA 0.387 4.557 4.170 -0.000 0.000 0.296 255 I C -0.477 175.518 176.117 -0.202 0.000 0.992 255 I CA -0.614 60.614 61.300 -0.120 0.000 1.297 255 I CB 1.699 39.659 38.000 -0.067 0.000 1.410 255 I HN 0.204 nan 8.210 nan 0.000 0.507 256 V N 5.519 125.304 119.914 -0.216 0.000 2.610 256 V HA 0.237 4.357 4.120 -0.000 0.000 0.288 256 V C -0.625 175.431 176.094 -0.063 0.000 1.055 256 V CA -0.672 61.547 62.300 -0.136 0.000 0.902 256 V CB 1.665 33.432 31.823 -0.094 0.000 1.030 256 V HN 0.725 nan 8.190 nan 0.000 0.448 257 E N 2.231 122.439 120.200 0.012 0.000 2.202 257 E HA 0.697 5.047 4.350 -0.000 0.000 0.272 257 E C -0.058 176.588 176.600 0.077 0.000 0.951 257 E CA -0.614 55.823 56.400 0.061 0.000 0.813 257 E CB 2.689 32.437 29.700 0.079 0.000 1.151 257 E HN 0.752 nan 8.360 nan 0.000 0.398 258 T N -1.293 113.312 114.554 0.086 0.000 2.855 258 T HA 0.257 4.607 4.350 -0.000 0.000 0.275 258 T C 0.549 175.228 174.700 -0.036 0.000 1.022 258 T CA -0.679 61.444 62.100 0.038 0.000 0.977 258 T CB 0.383 69.294 68.868 0.072 0.000 1.559 258 T HN 0.273 nan 8.240 nan 0.000 0.600 259 L N 0.665 121.852 121.223 -0.059 0.000 2.585 259 L HA 0.388 4.728 4.340 -0.000 0.000 0.226 259 L C 1.500 178.247 176.870 -0.205 0.000 1.113 259 L CA 0.603 55.358 54.840 -0.142 0.000 0.876 259 L CB -0.702 41.320 42.059 -0.062 0.000 1.072 259 L HN 0.564 nan 8.230 nan 0.000 0.468 260 N N -0.866 117.785 118.700 -0.082 0.000 2.398 260 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 260 N C -0.067 175.496 175.510 0.088 0.000 1.122 260 N CA 0.321 53.372 53.050 0.002 0.000 0.866 260 N CB -0.074 38.447 38.487 0.057 0.000 0.970 260 N HN 0.391 nan 8.380 nan 0.000 0.462 261 H N -1.153 117.934 119.070 0.027 0.000 3.433 261 H HA -0.099 4.457 4.556 -0.000 0.000 0.197 261 H C -0.240 175.099 175.328 0.019 0.000 1.059 261 H CA 0.610 56.667 56.048 0.014 0.000 1.185 261 H CB -1.069 28.692 29.762 -0.001 0.000 1.106 261 H HN 0.283 nan 8.280 nan 0.000 0.329 262 E N 0.888 121.157 120.200 0.114 0.000 2.392 262 E HA 0.294 4.644 4.350 -0.000 0.000 0.256 262 E C 0.543 177.162 176.600 0.032 0.000 1.145 262 E CA 0.046 56.465 56.400 0.031 0.000 0.929 262 E CB 1.069 30.820 29.700 0.086 0.000 0.998 262 E HN 0.340 nan 8.360 nan 0.000 0.442 263 H N 0.793 119.661 119.070 -0.336 0.000 2.947 263 H HA 0.319 4.875 4.556 -0.000 0.000 0.354 263 H C -1.649 173.427 175.328 -0.419 0.000 1.085 263 H CA -0.440 55.493 56.048 -0.191 0.000 1.253 263 H CB 0.465 30.166 29.762 -0.102 0.000 1.757 263 H HN 0.376 nan 8.280 nan 0.000 0.523 264 Y N 1.635 121.974 120.300 0.066 0.000 2.524 264 Y HA 0.364 4.913 4.550 -0.000 0.000 0.347 264 Y C -0.042 175.909 175.900 0.085 0.000 1.005 264 Y CA -0.850 57.345 58.100 0.158 0.000 1.025 264 Y CB 1.945 40.424 38.460 0.030 0.000 1.275 264 Y HN 0.452 nan 8.280 nan 0.000 0.460 265 E N 1.720 122.133 120.200 0.355 0.000 2.244 265 E HA 0.781 5.131 4.350 -0.000 0.000 0.266 265 E C -1.141 175.597 176.600 0.230 0.000 0.914 265 E CA -0.921 55.615 56.400 0.226 0.000 0.794 265 E CB 2.462 32.297 29.700 0.225 0.000 1.210 265 E HN 0.775 nan 8.360 nan 0.000 0.414 266 C N -0.489 118.888 119.300 0.128 0.000 3.321 266 C HA 0.471 4.931 4.460 -0.000 0.000 0.329 266 C C 0.624 175.629 174.990 0.025 0.000 1.394 266 C CA -0.822 58.267 59.018 0.119 0.000 1.291 266 C CB 1.556 29.359 27.740 0.105 0.000 1.606 266 C HN 0.678 nan 8.230 nan 0.000 0.463 267 K N -0.758 119.649 120.400 0.013 0.000 2.284 267 K HA 0.324 4.644 4.320 -0.000 0.000 0.198 267 K C -0.683 175.641 176.600 -0.460 0.000 1.048 267 K CA 1.077 57.260 56.287 -0.173 0.000 0.987 267 K CB -0.008 32.455 32.500 -0.061 0.000 0.800 267 K HN 0.781 nan 8.250 nan 0.000 0.486 268 Y N -1.493 118.830 120.300 0.037 0.000 2.571 268 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 268 Y C -0.673 175.235 175.900 0.012 0.000 1.076 268 Y CA -1.095 57.029 58.100 0.041 0.000 1.029 268 Y CB 2.079 40.543 38.460 0.006 0.000 1.308 268 Y HN -0.459 nan 8.280 nan 0.000 0.461 269 V N 3.764 123.797 119.914 0.198 0.000 2.656 269 V HA 0.513 4.633 4.120 -0.000 0.000 0.307 269 V C -0.726 175.398 176.094 0.050 0.000 1.051 269 V CA -0.822 61.515 62.300 0.062 0.000 0.893 269 V CB 2.173 33.987 31.823 -0.015 0.000 0.999 269 V HN 0.563 nan 8.190 nan 0.000 0.426 270 I N 2.895 123.452 120.570 -0.022 0.000 2.418 270 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 270 I C -0.004 176.064 176.117 -0.082 0.000 1.008 270 I CA -0.263 61.010 61.300 -0.044 0.000 1.104 270 I CB 2.095 40.073 38.000 -0.037 0.000 1.264 270 I HN 0.629 nan 8.210 nan 0.000 0.438 271 S N 5.499 121.112 115.700 -0.144 0.000 2.399 271 S HA 0.506 4.976 4.470 -0.000 0.000 0.301 271 S C 0.448 175.080 174.600 0.053 0.000 1.093 271 S CA -0.436 57.728 58.200 -0.060 0.000 1.077 271 S CB 0.692 63.833 63.200 -0.099 0.000 0.980 271 S HN 0.704 nan 8.310 nan 0.000 0.494 272 A N 5.846 128.697 122.820 0.051 0.000 2.842 272 A HA 0.488 4.808 4.320 -0.000 0.000 0.298 272 A C 0.339 177.982 177.584 0.099 0.000 1.293 272 A CA -0.676 51.407 52.037 0.078 0.000 0.959 272 A CB -0.740 18.286 19.000 0.043 0.000 1.119 272 A HN 0.953 nan 8.150 nan 0.000 0.564 273 I N -4.385 116.262 120.570 0.129 0.000 2.846 273 I HA 0.681 4.851 4.170 -0.000 0.000 0.307 273 I C -3.049 173.161 176.117 0.154 0.000 1.053 273 I CA -3.111 58.270 61.300 0.135 0.000 1.050 273 I CB 1.727 39.807 38.000 0.133 0.000 1.239 273 I HN -0.168 nan 8.210 nan 0.000 0.439 274 P HA 0.108 nan 4.420 nan 0.000 0.263 274 P C -2.169 175.185 177.300 0.090 0.000 1.175 274 P CA -0.476 62.691 63.100 0.112 0.000 0.761 274 P CB 0.076 31.832 31.700 0.093 0.000 0.794 275 P HA -0.225 nan 4.420 nan 0.000 0.215 275 P C 1.564 178.842 177.300 -0.036 0.000 1.163 275 P CA 1.237 64.335 63.100 -0.004 0.000 0.894 275 P CB -0.238 31.421 31.700 -0.069 0.000 0.791 276 I N -1.199 119.331 120.570 -0.067 0.000 2.264 276 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 276 I C 2.010 178.107 176.117 -0.033 0.000 1.111 276 I CA 1.627 62.876 61.300 -0.084 0.000 1.382 276 I CB -1.208 36.725 38.000 -0.110 0.000 1.060 276 I HN -0.018 nan 8.210 nan 0.000 0.418 277 L N -0.474 120.756 121.223 0.012 0.000 2.551 277 L HA -0.117 4.223 4.340 -0.000 0.000 0.228 277 L C 2.151 179.072 176.870 0.086 0.000 1.153 277 L CA 0.483 55.347 54.840 0.041 0.000 0.851 277 L CB -0.759 41.345 42.059 0.074 0.000 0.959 277 L HN 0.151 nan 8.230 nan 0.000 0.451 278 T N 0.175 114.793 114.554 0.106 0.000 2.849 278 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 278 T C 1.921 176.753 174.700 0.220 0.000 1.066 278 T CA 1.259 63.479 62.100 0.200 0.000 1.130 278 T CB -0.003 68.981 68.868 0.194 0.000 0.864 278 T HN 0.491 nan 8.240 nan 0.000 0.481 279 A N 1.041 123.917 122.820 0.095 0.000 2.119 279 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 279 A C 2.118 179.721 177.584 0.030 0.000 1.153 279 A CA 0.803 52.872 52.037 0.054 0.000 0.692 279 A CB -0.169 18.813 19.000 -0.029 0.000 0.799 279 A HN 0.192 nan 8.150 nan 0.000 0.458 280 K N -0.171 120.260 120.400 0.052 0.000 2.515 280 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 280 K C 0.081 176.735 176.600 0.090 0.000 1.038 280 K CA 0.487 56.806 56.287 0.053 0.000 0.967 280 K CB -0.275 32.267 32.500 0.070 0.000 0.780 280 K HN 0.540 nan 8.250 nan 0.000 0.483 281 I N 0.951 121.569 120.570 0.080 0.000 2.460 281 I HA 0.113 4.283 4.170 -0.000 0.000 0.298 281 I C 0.205 176.300 176.117 -0.037 0.000 0.989 281 I CA -0.644 60.651 61.300 -0.009 0.000 1.173 281 I CB 1.351 39.204 38.000 -0.245 0.000 1.338 281 I HN -0.004 nan 8.210 nan 0.000 0.456 282 H N 5.981 125.008 119.070 -0.072 0.000 2.556 282 H HA 0.322 4.878 4.556 -0.000 0.000 0.310 282 H C -1.068 174.220 175.328 -0.066 0.000 1.057 282 H CA -0.443 55.657 56.048 0.085 0.000 1.264 282 H CB 1.031 30.894 29.762 0.168 0.000 1.404 282 H HN 0.281 nan 8.280 nan 0.000 0.462 283 F N 2.258 122.271 119.950 0.105 0.000 2.394 283 F HA 0.100 4.627 4.527 -0.000 0.000 0.340 283 F C 1.455 177.264 175.800 0.016 0.000 1.105 283 F CA -0.768 57.231 58.000 -0.001 0.000 1.124 283 F CB 1.214 40.205 39.000 -0.015 0.000 1.145 283 F HN 0.432 nan 8.300 nan 0.000 0.505 284 K N 3.720 124.138 120.400 0.030 0.000 1.969 284 K HA 0.035 4.355 4.320 -0.000 0.000 0.220 284 K C -1.952 174.711 176.600 0.106 0.000 1.040 284 K CA 0.855 57.179 56.287 0.062 0.000 0.981 284 K CB -1.331 31.136 32.500 -0.055 0.000 0.746 284 K HN 0.270 nan 8.250 nan 0.000 0.444 285 P HA 0.095 nan 4.420 nan 0.000 0.273 285 P C -1.299 176.046 177.300 0.075 0.000 1.319 285 P CA 0.067 63.206 63.100 0.064 0.000 0.885 285 P CB 0.450 32.173 31.700 0.039 0.000 1.015 286 E N 2.512 122.754 120.200 0.070 0.000 2.975 286 E HA -0.109 4.241 4.350 -0.000 0.000 0.269 286 E C 0.109 176.691 176.600 -0.030 0.000 0.905 286 E CA 0.078 56.502 56.400 0.041 0.000 0.967 286 E CB 0.051 29.762 29.700 0.019 0.000 0.925 286 E HN 0.298 nan 8.360 nan 0.000 0.507 287 L N 4.743 125.894 121.223 -0.121 0.000 2.492 287 L HA 0.105 4.445 4.340 -0.000 0.000 0.280 287 L C -1.985 174.794 176.870 -0.151 0.000 1.240 287 L CA -1.111 53.610 54.840 -0.200 0.000 0.831 287 L CB -0.698 41.116 42.059 -0.407 0.000 1.100 287 L HN 0.377 nan 8.230 nan 0.000 0.505 288 P HA 0.066 nan 4.420 nan 0.000 0.268 288 P C -2.033 175.174 177.300 -0.155 0.000 1.208 288 P CA -0.868 62.161 63.100 -0.119 0.000 0.777 288 P CB 0.084 31.721 31.700 -0.105 0.000 0.875 289 P HA -0.272 nan 4.420 nan 0.000 0.214 289 P C 1.194 178.333 177.300 -0.269 0.000 1.172 289 P CA 1.749 64.750 63.100 -0.165 0.000 0.925 289 P CB -0.150 31.492 31.700 -0.097 0.000 0.793 290 E N -0.688 119.383 120.200 -0.215 0.000 2.132 290 E HA -0.279 4.071 4.350 -0.000 0.000 0.218 290 E C 2.144 178.508 176.600 -0.393 0.000 1.058 290 E CA 1.834 58.072 56.400 -0.269 0.000 0.882 290 E CB -0.780 28.862 29.700 -0.097 0.000 0.774 290 E HN 0.112 nan 8.360 nan 0.000 0.467 291 R N 0.485 120.800 120.500 -0.307 0.000 2.061 291 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 291 R C 2.242 178.323 176.300 -0.365 0.000 1.140 291 R CA 1.593 57.488 56.100 -0.342 0.000 0.940 291 R CB -0.436 29.667 30.300 -0.329 0.000 0.839 291 R HN 0.193 nan 8.270 nan 0.000 0.429 292 N N 0.206 118.707 118.700 -0.331 0.000 2.049 292 N HA -0.284 4.456 4.740 -0.000 0.000 0.198 292 N C 1.680 176.993 175.510 -0.327 0.000 1.030 292 N CA 2.146 55.017 53.050 -0.300 0.000 0.870 292 N CB -0.128 38.215 38.487 -0.239 0.000 1.045 292 N HN 0.250 nan 8.380 nan 0.000 0.434 293 Q N 0.362 119.901 119.800 -0.436 0.000 2.050 293 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 293 Q C 2.086 177.763 176.000 -0.539 0.000 0.980 293 Q CA 1.082 56.549 55.803 -0.559 0.000 0.840 293 Q CB -0.514 27.626 28.738 -0.997 0.000 0.898 293 Q HN 0.419 nan 8.270 nan 0.000 0.424 294 L N -0.102 120.785 121.223 -0.559 0.000 2.056 294 L HA -0.028 4.311 4.340 -0.000 0.000 0.207 294 L C 1.714 178.394 176.870 -0.316 0.000 1.078 294 L CA 1.550 56.167 54.840 -0.372 0.000 0.749 294 L CB -0.417 41.466 42.059 -0.293 0.000 0.901 294 L HN 0.342 nan 8.230 nan 0.000 0.433 295 I N 0.258 120.647 120.570 -0.302 0.000 2.953 295 I HA -0.242 3.928 4.170 -0.000 0.000 0.271 295 I C 1.363 177.350 176.117 -0.217 0.000 1.286 295 I CA 1.006 62.159 61.300 -0.244 0.000 1.449 295 I CB -0.551 37.318 38.000 -0.218 0.000 1.086 295 I HN 0.583 nan 8.210 nan 0.000 0.483 296 Q N 1.033 120.695 119.800 -0.230 0.000 2.165 296 Q HA 0.248 4.588 4.340 -0.000 0.000 0.245 296 Q C 0.689 176.562 176.000 -0.211 0.000 0.841 296 Q CA -0.287 55.399 55.803 -0.195 0.000 1.078 296 Q CB 0.451 29.091 28.738 -0.163 0.000 1.169 296 Q HN 0.472 nan 8.270 nan 0.000 0.475 297 R N 0.503 120.841 120.500 -0.271 0.000 2.549 297 R HA 0.339 4.679 4.340 -0.000 0.000 0.399 297 R C -0.319 175.691 176.300 -0.483 0.000 0.964 297 R CA -0.175 55.741 56.100 -0.308 0.000 1.173 297 R CB 0.850 31.008 30.300 -0.237 0.000 1.535 297 R HN 0.150 nan 8.270 nan 0.000 0.551 298 L N 2.981 123.911 121.223 -0.488 0.000 2.506 298 L HA 0.425 4.765 4.340 -0.000 0.000 0.247 298 L C -2.547 174.027 176.870 -0.493 0.000 1.141 298 L CA -1.884 52.590 54.840 -0.609 0.000 0.973 298 L CB 1.156 42.879 42.059 -0.560 0.000 1.319 298 L HN -0.293 nan 8.230 nan 0.000 0.455 299 P HA 0.127 nan 4.420 nan 0.000 0.272 299 P C -0.368 176.721 177.300 -0.351 0.000 1.223 299 P CA -0.169 62.636 63.100 -0.492 0.000 0.784 299 P CB 0.600 31.930 31.700 -0.617 0.000 0.923 300 M N 1.640 121.168 119.600 -0.121 0.000 2.209 300 M HA 0.315 4.795 4.480 -0.000 0.000 0.355 300 M C 1.069 177.422 176.300 0.088 0.000 1.171 300 M CA -0.350 54.951 55.300 0.003 0.000 1.069 300 M CB 0.711 33.325 32.600 0.024 0.000 1.622 300 M HN 0.421 nan 8.290 nan 0.000 0.459 301 G N 2.210 111.091 108.800 0.136 0.000 2.744 301 G HA2 0.440 4.400 3.960 -0.000 0.000 0.257 301 G HA3 0.440 4.400 3.960 -0.000 0.000 0.257 301 G C -0.725 174.177 174.900 0.003 0.000 1.244 301 G CA -0.390 44.764 45.100 0.090 0.000 0.916 301 G HN 0.866 nan 8.290 nan 0.000 0.564 302 A N -1.052 121.736 122.820 -0.053 0.000 2.330 302 A HA 0.721 5.041 4.320 -0.000 0.000 0.313 302 A C -0.700 176.826 177.584 -0.096 0.000 1.124 302 A CA -0.532 51.484 52.037 -0.034 0.000 0.774 302 A CB 1.887 20.884 19.000 -0.005 0.000 1.198 302 A HN 1.877 nan 8.150 nan 0.000 0.465 303 V N 3.186 123.079 119.914 -0.034 0.000 3.147 303 V HA 0.664 4.784 4.120 -0.000 0.000 0.299 303 V C -1.934 174.265 176.094 0.175 0.000 1.302 303 V CA -0.638 61.642 62.300 -0.032 0.000 1.015 303 V CB 2.079 33.724 31.823 -0.298 0.000 1.086 303 V HN 0.791 nan 8.190 nan 0.000 0.437 304 I N 4.486 125.195 120.570 0.231 0.000 2.468 304 I HA 0.468 4.638 4.170 -0.000 0.000 0.284 304 I C -0.330 176.023 176.117 0.393 0.000 1.038 304 I CA -0.581 60.895 61.300 0.294 0.000 1.083 304 I CB 1.737 39.855 38.000 0.196 0.000 1.223 304 I HN 0.566 nan 8.210 nan 0.000 0.443 305 K N 5.418 126.111 120.400 0.488 0.000 2.276 305 K HA 0.542 4.862 4.320 -0.000 0.000 0.283 305 K C -1.263 175.462 176.600 0.209 0.000 1.044 305 K CA -0.180 56.392 56.287 0.476 0.000 0.944 305 K CB 0.809 33.658 32.500 0.582 0.000 1.012 305 K HN 0.671 nan 8.250 nan 0.000 0.472 306 C N 5.149 124.507 119.300 0.096 0.000 2.397 306 C HA 0.476 4.936 4.460 -0.000 0.000 0.325 306 C C -0.985 174.010 174.990 0.007 0.000 1.201 306 C CA -1.129 57.923 59.018 0.057 0.000 1.377 306 C CB 0.703 28.575 27.740 0.221 0.000 2.038 306 C HN 0.772 nan 8.230 nan 0.000 0.457 307 M N 3.182 122.732 119.600 -0.084 0.000 2.205 307 M HA 0.579 5.059 4.480 -0.000 0.000 0.344 307 M C -0.419 175.834 176.300 -0.078 0.000 1.085 307 M CA -0.253 54.949 55.300 -0.163 0.000 1.001 307 M CB 1.471 33.931 32.600 -0.234 0.000 1.626 307 M HN 0.415 nan 8.290 nan 0.000 0.442 308 V N 4.284 124.150 119.914 -0.081 0.000 2.448 308 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 308 V C -1.153 174.804 176.094 -0.228 0.000 1.025 308 V CA -0.808 61.520 62.300 0.046 0.000 0.859 308 V CB 1.087 33.029 31.823 0.199 0.000 0.988 308 V HN 0.629 nan 8.190 nan 0.000 0.431 309 Y N 4.044 124.290 120.300 -0.090 0.000 2.342 309 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 309 Y C -0.284 175.520 175.900 -0.161 0.000 1.067 309 Y CA -0.626 57.468 58.100 -0.010 0.000 1.128 309 Y CB 1.277 39.783 38.460 0.076 0.000 1.200 309 Y HN 0.531 nan 8.280 nan 0.000 0.464 310 Y N 0.318 120.831 120.300 0.355 0.000 2.630 310 Y HA 0.288 4.838 4.550 -0.000 0.000 0.337 310 Y C 1.064 177.110 175.900 0.244 0.000 1.051 310 Y CA -1.486 56.817 58.100 0.339 0.000 1.121 310 Y CB 1.691 40.421 38.460 0.450 0.000 1.299 310 Y HN 0.542 nan 8.280 nan 0.000 0.498 311 K N -0.067 120.552 120.400 0.365 0.000 2.365 311 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 311 K C -0.144 176.537 176.600 0.134 0.000 1.042 311 K CA 0.969 57.382 56.287 0.209 0.000 0.987 311 K CB 0.619 33.216 32.500 0.162 0.000 0.779 311 K HN 0.644 nan 8.250 nan 0.000 0.484 312 E N -0.041 120.241 120.200 0.136 0.000 2.321 312 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 312 E C -1.519 174.872 176.600 -0.348 0.000 0.902 312 E CA -0.701 55.668 56.400 -0.052 0.000 0.758 312 E CB 1.860 31.552 29.700 -0.013 0.000 1.213 312 E HN 0.211 nan 8.360 nan 0.000 0.426 313 A N 4.726 127.122 122.820 -0.708 0.000 3.046 313 A HA 0.094 4.414 4.320 -0.000 0.000 0.259 313 A C 0.801 177.399 177.584 -1.644 0.000 1.843 313 A CA -0.089 50.848 52.037 -1.832 0.000 1.451 313 A CB -1.367 16.832 19.000 -1.334 0.000 1.025 313 A HN 0.620 nan 8.150 nan 0.000 0.625 314 F N -1.192 118.242 119.950 -0.859 0.000 2.271 314 F HA -0.230 4.297 4.527 -0.000 0.000 0.302 314 F C 1.439 177.090 175.800 -0.249 0.000 1.063 314 F CA 0.815 58.579 58.000 -0.394 0.000 1.362 314 F CB -1.301 37.594 39.000 -0.176 0.000 1.060 314 F HN 0.671 nan 8.300 nan 0.000 0.521 315 W N 1.084 122.231 121.300 -0.255 0.000 2.519 315 W HA 0.159 4.819 4.660 -0.000 0.000 0.266 315 W C 1.789 178.293 176.519 -0.025 0.000 1.253 315 W CA 0.591 57.922 57.345 -0.024 0.000 1.274 315 W CB -0.904 28.470 29.460 -0.143 0.000 1.114 315 W HN -0.108 nan 8.180 nan 0.000 0.596 316 K N 1.167 121.343 120.400 -0.373 0.000 2.288 316 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 316 K C 1.697 178.216 176.600 -0.135 0.000 1.048 316 K CA 1.101 57.273 56.287 -0.192 0.000 0.956 316 K CB -0.194 32.125 32.500 -0.301 0.000 0.746 316 K HN 0.180 nan 8.250 nan 0.000 0.461 317 K N 0.670 120.983 120.400 -0.145 0.000 2.504 317 K HA -0.055 4.265 4.320 -0.000 0.000 0.195 317 K C 0.814 177.343 176.600 -0.119 0.000 1.036 317 K CA 0.785 57.009 56.287 -0.105 0.000 0.984 317 K CB 0.203 32.659 32.500 -0.073 0.000 0.788 317 K HN 0.036 nan 8.250 nan 0.000 0.488 318 K N 0.700 120.995 120.400 -0.175 0.000 2.564 318 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 318 K C -0.827 175.516 176.600 -0.429 0.000 1.053 318 K CA -0.062 56.002 56.287 -0.373 0.000 1.072 318 K CB 0.656 32.771 32.500 -0.642 0.000 0.822 318 K HN -0.041 nan 8.250 nan 0.000 0.497 319 D N 1.147 121.452 120.400 -0.157 0.000 2.689 319 D HA -0.241 4.399 4.640 -0.000 0.000 0.237 319 D C -1.413 174.978 176.300 0.152 0.000 1.148 319 D CA 1.093 55.080 54.000 -0.022 0.000 0.656 319 D CB -1.213 39.575 40.800 -0.020 0.000 1.050 319 D HN 0.394 nan 8.370 nan 0.000 0.426 320 Y N -0.305 120.046 120.300 0.085 0.000 2.361 320 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 320 Y C 1.074 177.083 175.900 0.182 0.000 0.965 320 Y CA -1.488 56.673 58.100 0.103 0.000 1.091 320 Y CB 1.199 39.747 38.460 0.147 0.000 1.182 320 Y HN 0.291 nan 8.280 nan 0.000 0.450 321 C N -0.312 119.124 119.300 0.227 0.000 2.335 321 C HA 0.600 5.060 4.460 -0.000 0.000 0.363 321 C C 1.843 176.808 174.990 -0.043 0.000 1.198 321 C CA 0.004 59.135 59.018 0.189 0.000 2.279 321 C CB 0.629 28.405 27.740 0.059 0.000 2.334 321 C HN 1.107 nan 8.230 nan 0.000 0.559 322 G N -0.173 108.477 108.800 -0.251 0.000 2.562 322 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.223 322 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.223 322 G C 0.800 175.430 174.900 -0.450 0.000 1.102 322 G CA 1.206 45.889 45.100 -0.695 0.000 0.742 322 G HN 1.156 nan 8.290 nan 0.000 0.587 323 C N 1.258 120.403 119.300 -0.259 0.000 2.633 323 C HA 0.589 5.049 4.460 -0.000 0.000 0.415 323 C C 0.302 175.204 174.990 -0.146 0.000 1.393 323 C CA -0.332 58.572 59.018 -0.191 0.000 1.700 323 C CB -1.387 26.265 27.740 -0.146 0.000 2.541 323 C HN 0.393 nan 8.230 nan 0.000 0.603 324 M N 6.811 126.364 119.600 -0.078 0.000 2.433 324 M HA 0.488 4.968 4.480 -0.000 0.000 0.290 324 M C -0.889 175.482 176.300 0.118 0.000 1.173 324 M CA -0.257 55.055 55.300 0.020 0.000 0.905 324 M CB 1.925 34.519 32.600 -0.010 0.000 1.692 324 M HN 0.400 nan 8.290 nan 0.000 0.462 325 I N 4.273 124.973 120.570 0.215 0.000 2.460 325 I HA 0.393 4.563 4.170 -0.000 0.000 0.277 325 I C -0.736 175.501 176.117 0.200 0.000 1.057 325 I CA -0.386 61.053 61.300 0.232 0.000 1.179 325 I CB 0.658 38.856 38.000 0.330 0.000 1.329 325 I HN 0.605 nan 8.210 nan 0.000 0.478 326 I N 5.389 126.064 120.570 0.174 0.000 2.337 326 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 326 I C 0.525 176.727 176.117 0.141 0.000 1.046 326 I CA -0.003 61.416 61.300 0.199 0.000 1.324 326 I CB 0.738 38.820 38.000 0.137 0.000 1.409 326 I HN 0.609 nan 8.210 nan 0.000 0.494 327 E N 6.434 126.715 120.200 0.135 0.000 2.267 327 E HA 0.288 4.638 4.350 -0.000 0.000 0.241 327 E C -1.401 175.258 176.600 0.099 0.000 0.950 327 E CA -0.393 56.028 56.400 0.036 0.000 0.776 327 E CB 0.656 30.286 29.700 -0.117 0.000 1.207 327 E HN 0.621 nan 8.360 nan 0.000 0.436 328 D N 3.083 123.560 120.400 0.129 0.000 2.300 328 D HA 0.020 4.660 4.640 -0.000 0.000 0.218 328 D C 0.624 176.986 176.300 0.104 0.000 1.326 328 D CA -0.323 53.761 54.000 0.141 0.000 0.942 328 D CB 0.917 41.882 40.800 0.274 0.000 1.495 328 D HN 0.341 nan 8.370 nan 0.000 0.545 329 E N 2.085 122.332 120.200 0.078 0.000 2.340 329 E HA -0.371 3.979 4.350 -0.000 0.000 0.246 329 E C 1.269 177.901 176.600 0.053 0.000 1.077 329 E CA 2.363 58.800 56.400 0.062 0.000 1.060 329 E CB 0.149 29.881 29.700 0.053 0.000 0.935 329 E HN 0.596 nan 8.360 nan 0.000 0.495 330 E N 0.370 120.602 120.200 0.053 0.000 2.049 330 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 330 E C 0.772 177.384 176.600 0.020 0.000 1.007 330 E CA 1.060 57.482 56.400 0.036 0.000 0.809 330 E CB -0.929 28.795 29.700 0.040 0.000 0.749 330 E HN 0.419 nan 8.360 nan 0.000 0.450 331 A N 2.723 125.559 122.820 0.026 0.000 2.580 331 A HA 0.031 4.351 4.320 -0.000 0.000 0.244 331 A C -1.466 176.111 177.584 -0.013 0.000 1.045 331 A CA -0.629 51.398 52.037 -0.016 0.000 0.761 331 A CB -0.034 18.957 19.000 -0.014 0.000 0.962 331 A HN -0.049 nan 8.150 nan 0.000 0.512 332 P HA -0.065 nan 4.420 nan 0.000 0.214 332 P C 0.106 177.406 177.300 -0.000 0.000 1.162 332 P CA 0.771 63.853 63.100 -0.031 0.000 0.879 332 P CB 0.046 31.701 31.700 -0.075 0.000 0.786 333 I N -1.168 119.386 120.570 -0.026 0.000 2.440 333 I HA 0.203 4.373 4.170 -0.000 0.000 0.294 333 I C 1.289 177.455 176.117 0.082 0.000 0.995 333 I CA -0.309 61.019 61.300 0.045 0.000 1.306 333 I CB 0.837 38.864 38.000 0.045 0.000 1.407 333 I HN -0.115 nan 8.210 nan 0.000 0.501 334 A N 5.988 128.887 122.820 0.131 0.000 1.881 334 A HA 0.348 4.668 4.320 -0.000 0.000 0.210 334 A C 0.498 178.175 177.584 0.155 0.000 1.239 334 A CA 1.070 53.191 52.037 0.139 0.000 0.629 334 A CB -0.226 18.866 19.000 0.154 0.000 0.906 334 A HN 0.598 nan 8.150 nan 0.000 0.460 335 I N -2.586 118.090 120.570 0.176 0.000 2.892 335 I HA 0.716 4.886 4.170 -0.000 0.000 0.306 335 I C -0.241 175.913 176.117 0.062 0.000 1.078 335 I CA -0.745 60.634 61.300 0.132 0.000 1.032 335 I CB 1.665 39.744 38.000 0.131 0.000 1.229 335 I HN 0.210 nan 8.210 nan 0.000 0.435 336 T N 0.958 115.496 114.554 -0.027 0.000 2.841 336 T HA 0.895 5.245 4.350 -0.000 0.000 0.296 336 T C -0.951 173.623 174.700 -0.209 0.000 1.166 336 T CA -0.843 61.172 62.100 -0.141 0.000 1.007 336 T CB 1.490 70.253 68.868 -0.174 0.000 1.253 336 T HN 0.741 nan 8.240 nan 0.000 0.511 337 L N 0.355 121.419 121.223 -0.265 0.000 2.540 337 L HA 0.471 4.811 4.340 -0.000 0.000 0.256 337 L C -1.206 175.505 176.870 -0.264 0.000 1.001 337 L CA -1.148 53.554 54.840 -0.230 0.000 0.843 337 L CB 2.444 44.409 42.059 -0.157 0.000 1.436 337 L HN 0.822 nan 8.230 nan 0.000 0.410 338 D N 1.048 121.328 120.400 -0.199 0.000 2.339 338 D HA 0.007 4.647 4.640 -0.000 0.000 0.256 338 D C -0.463 175.814 176.300 -0.038 0.000 1.214 338 D CA 0.333 54.246 54.000 -0.144 0.000 0.877 338 D CB 1.290 42.110 40.800 0.033 0.000 1.111 338 D HN 0.514 nan 8.370 nan 0.000 0.478 339 D N 2.565 122.915 120.400 -0.083 0.000 2.463 339 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 339 D C -0.165 176.117 176.300 -0.030 0.000 1.174 339 D CA -0.225 53.743 54.000 -0.052 0.000 0.829 339 D CB 0.403 41.117 40.800 -0.145 0.000 0.993 339 D HN 0.198 nan 8.370 nan 0.000 0.497 340 T N 0.913 115.495 114.554 0.047 0.000 2.802 340 T HA 0.084 4.434 4.350 -0.000 0.000 0.305 340 T C 0.485 175.183 174.700 -0.004 0.000 1.053 340 T CA -0.228 61.906 62.100 0.055 0.000 1.058 340 T CB 0.782 69.717 68.868 0.112 0.000 0.988 340 T HN -0.074 nan 8.240 nan 0.000 0.539 341 K N 2.245 122.605 120.400 -0.067 0.000 2.126 341 K HA 0.206 4.526 4.320 -0.000 0.000 0.257 341 K C -1.657 174.847 176.600 -0.160 0.000 1.007 341 K CA -2.350 53.834 56.287 -0.173 0.000 0.928 341 K CB 0.136 32.545 32.500 -0.152 0.000 1.013 341 K HN 0.214 nan 8.250 nan 0.000 0.473 342 P HA -0.199 nan 4.420 nan 0.000 0.216 342 P C 0.338 177.593 177.300 -0.075 0.000 1.157 342 P CA 1.514 64.485 63.100 -0.215 0.000 0.880 342 P CB 0.104 31.620 31.700 -0.306 0.000 0.791 343 D N -1.459 118.906 120.400 -0.058 0.000 2.400 343 D HA 0.044 4.684 4.640 -0.000 0.000 0.243 343 D C 1.250 177.537 176.300 -0.022 0.000 1.184 343 D CA 0.508 54.493 54.000 -0.025 0.000 0.853 343 D CB -1.132 39.662 40.800 -0.010 0.000 0.944 343 D HN 0.254 nan 8.370 nan 0.000 0.501 344 G N 0.442 109.227 108.800 -0.026 0.000 2.205 344 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.269 344 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.269 344 G C 0.427 175.318 174.900 -0.016 0.000 0.977 344 G CA 0.663 45.749 45.100 -0.023 0.000 0.652 344 G HN 0.671 nan 8.290 nan 0.000 0.539 345 S N -0.174 115.518 115.700 -0.014 0.000 2.549 345 S HA 0.477 4.947 4.470 -0.000 0.000 0.283 345 S C 1.143 175.753 174.600 0.017 0.000 1.320 345 S CA 0.338 58.538 58.200 -0.001 0.000 1.058 345 S CB 0.025 63.223 63.200 -0.003 0.000 0.882 345 S HN 1.327 nan 8.310 nan 0.000 0.498 346 L N 3.572 124.826 121.223 0.053 0.000 3.721 346 L HA -0.095 4.245 4.340 -0.000 0.000 0.625 346 L C -2.112 174.868 176.870 0.184 0.000 1.186 346 L CA -0.511 54.410 54.840 0.134 0.000 0.961 346 L CB -1.463 40.670 42.059 0.124 0.000 1.418 346 L HN 0.591 nan 8.230 nan 0.000 0.838 347 P HA 0.382 nan 4.420 nan 0.000 0.268 347 P C -0.194 177.279 177.300 0.288 0.000 1.205 347 P CA 0.306 63.514 63.100 0.181 0.000 0.771 347 P CB 1.729 33.452 31.700 0.039 0.000 0.858 348 A N 3.381 126.335 122.820 0.222 0.000 2.601 348 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 348 A C -1.403 176.061 177.584 -0.200 0.000 1.075 348 A CA -0.667 51.335 52.037 -0.058 0.000 0.671 348 A CB 1.036 19.582 19.000 -0.756 0.000 1.277 348 A HN 0.424 nan 8.150 nan 0.000 0.417 349 I N 1.923 122.278 120.570 -0.359 0.000 2.418 349 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 349 I C -0.319 175.582 176.117 -0.360 0.000 1.008 349 I CA -0.483 60.506 61.300 -0.518 0.000 1.104 349 I CB 1.882 39.352 38.000 -0.884 0.000 1.264 349 I HN 0.695 nan 8.210 nan 0.000 0.438 350 M N 6.006 125.417 119.600 -0.315 0.000 2.144 350 M HA 0.570 5.050 4.480 -0.000 0.000 0.356 350 M C -0.394 175.738 176.300 -0.279 0.000 1.217 350 M CA -0.103 55.040 55.300 -0.260 0.000 1.087 350 M CB 0.801 33.265 32.600 -0.226 0.000 1.609 350 M HN 0.696 nan 8.290 nan 0.000 0.467 351 G N 4.464 113.142 108.800 -0.203 0.000 2.574 351 G HA2 0.723 4.683 3.960 -0.000 0.000 0.299 351 G HA3 0.723 4.683 3.960 -0.000 0.000 0.299 351 G C -1.964 172.815 174.900 -0.202 0.000 1.298 351 G CA -0.551 44.473 45.100 -0.126 0.000 0.952 351 G HN 0.667 nan 8.290 nan 0.000 0.477 352 F N -0.105 119.917 119.950 0.119 0.000 2.508 352 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 352 F C 0.271 176.116 175.800 0.076 0.000 1.090 352 F CA -0.848 57.216 58.000 0.106 0.000 0.945 352 F CB 2.639 41.704 39.000 0.108 0.000 1.156 352 F HN 0.029 nan 8.300 nan 0.000 0.463 353 I N 5.039 125.792 120.570 0.306 0.000 2.390 353 I HA 0.334 4.504 4.170 -0.000 0.000 0.283 353 I C -0.753 175.424 176.117 0.099 0.000 1.016 353 I CA -0.302 61.094 61.300 0.160 0.000 1.151 353 I CB 0.931 39.010 38.000 0.131 0.000 1.293 353 I HN 0.354 nan 8.210 nan 0.000 0.458 354 L N 4.956 126.212 121.223 0.055 0.000 2.304 354 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 354 L C 1.207 178.062 176.870 -0.026 0.000 1.010 354 L CA -0.631 54.194 54.840 -0.025 0.000 0.813 354 L CB 1.254 43.284 42.059 -0.047 0.000 1.315 354 L HN 0.761 nan 8.230 nan 0.000 0.445 355 A N 1.752 124.531 122.820 -0.068 0.000 5.389 355 A HA -0.381 3.939 4.320 -0.000 0.000 0.356 355 A C 1.822 179.390 177.584 -0.026 0.000 1.646 355 A CA 2.750 54.749 52.037 -0.064 0.000 0.770 355 A CB -1.329 17.623 19.000 -0.080 0.000 1.478 355 A HN 1.032 nan 8.150 nan 0.000 0.424 356 R N -0.376 120.114 120.500 -0.016 0.000 2.134 356 R HA -0.224 4.116 4.340 -0.000 0.000 0.248 356 R C 1.982 178.290 176.300 0.013 0.000 1.143 356 R CA 2.166 58.270 56.100 0.006 0.000 0.957 356 R CB -0.613 29.700 30.300 0.021 0.000 0.867 356 R HN 0.710 nan 8.270 nan 0.000 0.441 357 K N 0.688 121.099 120.400 0.018 0.000 2.103 357 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 357 K C 2.403 179.020 176.600 0.028 0.000 1.048 357 K CA 1.337 57.639 56.287 0.025 0.000 0.930 357 K CB -0.291 32.229 32.500 0.033 0.000 0.716 357 K HN 0.363 nan 8.250 nan 0.000 0.444 358 A N 1.980 124.815 122.820 0.026 0.000 1.859 358 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 358 A C 1.976 179.581 177.584 0.035 0.000 1.209 358 A CA 2.398 54.457 52.037 0.036 0.000 0.639 358 A CB -0.953 18.061 19.000 0.023 0.000 0.835 358 A HN 0.459 nan 8.150 nan 0.000 0.450 359 D N -1.463 118.952 120.400 0.025 0.000 2.144 359 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 359 D C 2.122 178.435 176.300 0.022 0.000 0.984 359 D CA 1.393 55.407 54.000 0.023 0.000 0.834 359 D CB -0.135 40.675 40.800 0.017 0.000 0.955 359 D HN 0.430 nan 8.370 nan 0.000 0.465 360 R N -0.077 120.435 120.500 0.020 0.000 2.082 360 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 360 R C 2.394 178.706 176.300 0.020 0.000 1.136 360 R CA 1.417 57.528 56.100 0.018 0.000 0.935 360 R CB -0.457 29.852 30.300 0.017 0.000 0.842 360 R HN 0.294 nan 8.270 nan 0.000 0.430 361 L N 0.299 121.537 121.223 0.024 0.000 2.191 361 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 361 L C 2.591 179.482 176.870 0.036 0.000 1.103 361 L CA 1.000 55.856 54.840 0.026 0.000 0.769 361 L CB -0.450 41.627 42.059 0.030 0.000 0.908 361 L HN 0.322 nan 8.230 nan 0.000 0.438 362 A N 0.022 122.866 122.820 0.039 0.000 2.125 362 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 362 A C 2.171 179.773 177.584 0.029 0.000 1.156 362 A CA 1.248 53.309 52.037 0.040 0.000 0.671 362 A CB -0.323 18.699 19.000 0.037 0.000 0.794 362 A HN 0.356 nan 8.150 nan 0.000 0.459 363 K N -0.647 119.767 120.400 0.024 0.000 2.486 363 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 363 K C 0.162 176.775 176.600 0.022 0.000 1.033 363 K CA 0.040 56.336 56.287 0.016 0.000 1.004 363 K CB -0.113 32.395 32.500 0.013 0.000 0.798 363 K HN 0.449 nan 8.250 nan 0.000 0.495 364 L N 0.152 121.396 121.223 0.035 0.000 2.448 364 L HA 0.198 4.538 4.340 -0.000 0.000 0.258 364 L C 0.593 177.522 176.870 0.099 0.000 1.104 364 L CA -0.999 53.874 54.840 0.055 0.000 0.800 364 L CB 0.276 42.361 42.059 0.042 0.000 1.241 364 L HN 0.132 nan 8.230 nan 0.000 0.472 365 H N 0.781 119.848 119.070 -0.004 0.000 2.525 365 H HA 0.089 4.645 4.556 -0.000 0.000 0.339 365 H C 0.524 175.853 175.328 0.002 0.000 1.109 365 H CA -0.050 55.998 56.048 0.000 0.000 1.352 365 H CB 1.286 31.044 29.762 -0.006 0.000 1.461 365 H HN 0.476 nan 8.280 nan 0.000 0.533 366 K N 2.667 123.402 120.400 0.558 0.000 2.052 366 K HA -0.248 4.072 4.320 -0.000 0.000 0.215 366 K C 0.913 177.530 176.600 0.029 0.000 1.053 366 K CA 2.342 58.784 56.287 0.258 0.000 0.934 366 K CB 0.107 32.776 32.500 0.282 0.000 0.717 366 K HN 0.649 nan 8.250 nan 0.000 0.450 367 D N 0.661 120.946 120.400 -0.191 0.000 2.092 367 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 367 D C 2.037 178.204 176.300 -0.222 0.000 0.994 367 D CA 1.150 54.984 54.000 -0.276 0.000 0.828 367 D CB -0.297 40.250 40.800 -0.423 0.000 0.963 367 D HN 0.212 nan 8.370 nan 0.000 0.450 368 I N 1.093 121.559 120.570 -0.173 0.000 2.091 368 I HA -0.262 3.908 4.170 -0.000 0.000 0.239 368 I C 2.580 178.629 176.117 -0.114 0.000 1.061 368 I CA 1.041 62.275 61.300 -0.109 0.000 1.317 368 I CB -1.098 36.880 38.000 -0.037 0.000 1.031 368 I HN 0.075 nan 8.210 nan 0.000 0.401 369 R N 1.359 121.814 120.500 -0.076 0.000 2.115 369 R HA -0.278 4.062 4.340 -0.000 0.000 0.239 369 R C 2.392 178.570 176.300 -0.204 0.000 1.133 369 R CA 2.531 58.580 56.100 -0.084 0.000 0.935 369 R CB -0.355 29.944 30.300 -0.001 0.000 0.853 369 R HN 0.285 nan 8.270 nan 0.000 0.433 370 K N 0.299 120.490 120.400 -0.349 0.000 2.034 370 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 370 K C 2.359 178.723 176.600 -0.393 0.000 1.051 370 K CA 2.162 58.057 56.287 -0.653 0.000 0.931 370 K CB -0.287 31.738 32.500 -0.792 0.000 0.715 370 K HN 0.190 nan 8.250 nan 0.000 0.446 371 R N 0.610 120.944 120.500 -0.277 0.000 2.103 371 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 371 R C 2.165 178.356 176.300 -0.181 0.000 1.132 371 R CA 2.077 58.056 56.100 -0.202 0.000 0.925 371 R CB -0.167 30.036 30.300 -0.162 0.000 0.842 371 R HN 0.102 nan 8.270 nan 0.000 0.430 372 K N 0.531 120.834 120.400 -0.162 0.000 2.097 372 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 372 K C 2.145 178.622 176.600 -0.206 0.000 1.052 372 K CA 2.043 58.242 56.287 -0.148 0.000 0.932 372 K CB -0.615 31.815 32.500 -0.117 0.000 0.716 372 K HN 0.402 nan 8.250 nan 0.000 0.455 373 I N 0.629 121.040 120.570 -0.264 0.000 2.127 373 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 373 I C 2.662 178.490 176.117 -0.482 0.000 1.075 373 I CA 1.225 62.267 61.300 -0.430 0.000 1.334 373 I CB -0.582 37.187 38.000 -0.385 0.000 1.040 373 I HN 0.139 nan 8.210 nan 0.000 0.405 374 C N 0.978 120.146 119.300 -0.221 0.000 2.413 374 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 374 C C 2.663 177.643 174.990 -0.015 0.000 1.228 374 C CA 0.870 59.892 59.018 0.007 0.000 1.731 374 C CB -1.219 26.535 27.740 0.025 0.000 2.042 374 C HN 0.511 nan 8.230 nan 0.000 0.468 375 E N 0.534 120.685 120.200 -0.082 0.000 2.147 375 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 375 E C 1.923 178.476 176.600 -0.078 0.000 1.005 375 E CA 1.404 57.764 56.400 -0.067 0.000 0.810 375 E CB -0.372 29.279 29.700 -0.082 0.000 0.736 375 E HN 0.574 nan 8.360 nan 0.000 0.460 376 L N 0.283 121.411 121.223 -0.159 0.000 1.973 376 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 376 L C 2.116 178.931 176.870 -0.091 0.000 1.073 376 L CA 1.741 56.459 54.840 -0.204 0.000 0.746 376 L CB -0.849 41.019 42.059 -0.318 0.000 0.891 376 L HN 0.028 nan 8.230 nan 0.000 0.433 377 Y N 0.534 120.807 120.300 -0.046 0.000 2.228 377 Y HA -0.273 4.277 4.550 -0.000 0.000 0.285 377 Y C 2.531 178.450 175.900 0.033 0.000 1.178 377 Y CA 0.823 58.922 58.100 -0.001 0.000 1.202 377 Y CB -1.766 36.743 38.460 0.082 0.000 0.974 377 Y HN 0.387 nan 8.280 nan 0.000 0.527 378 A N 0.486 123.409 122.820 0.172 0.000 1.824 378 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 378 A C 2.299 179.931 177.584 0.080 0.000 1.209 378 A CA 2.090 54.187 52.037 0.100 0.000 0.614 378 A CB -0.768 18.264 19.000 0.054 0.000 0.852 378 A HN 0.413 nan 8.150 nan 0.000 0.447 379 K N -0.446 119.974 120.400 0.033 0.000 2.077 379 K HA -0.175 4.145 4.320 -0.000 0.000 0.213 379 K C 1.840 178.480 176.600 0.067 0.000 1.051 379 K CA 1.756 58.067 56.287 0.041 0.000 0.929 379 K CB -0.696 31.799 32.500 -0.008 0.000 0.715 379 K HN 0.307 nan 8.250 nan 0.000 0.451 380 V N 1.667 121.555 119.914 -0.043 0.000 2.255 380 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 380 V C 2.252 178.428 176.094 0.137 0.000 1.051 380 V CA 1.753 64.063 62.300 0.017 0.000 1.018 380 V CB -0.489 31.299 31.823 -0.059 0.000 0.641 380 V HN 0.239 nan 8.190 nan 0.000 0.445 381 L N -1.118 120.206 121.223 0.169 0.000 2.004 381 L HA 0.306 4.646 4.340 -0.000 0.000 0.205 381 L C 1.919 178.999 176.870 0.350 0.000 1.089 381 L CA 1.697 56.719 54.840 0.304 0.000 0.756 381 L CB -0.622 41.674 42.059 0.395 0.000 0.900 381 L HN 0.531 nan 8.230 nan 0.000 0.440 382 G N -1.549 107.386 108.800 0.225 0.000 3.620 382 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.112 382 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.112 382 G C -0.004 174.932 174.900 0.060 0.000 2.274 382 G CA 0.042 45.232 45.100 0.151 0.000 1.052 382 G HN 0.357 nan 8.290 nan 0.000 0.298 383 S N 1.285 116.992 115.700 0.012 0.000 2.552 383 S HA 0.257 4.727 4.470 -0.000 0.000 0.289 383 S C 0.878 175.373 174.600 -0.175 0.000 1.304 383 S CA 0.793 58.928 58.200 -0.108 0.000 1.063 383 S CB 1.363 64.446 63.200 -0.195 0.000 0.848 383 S HN 0.547 nan 8.310 nan 0.000 0.499 384 Q N 1.284 121.026 119.800 -0.095 0.000 2.515 384 Q HA -0.061 4.279 4.340 -0.000 0.000 0.212 384 Q C 1.361 177.361 176.000 -0.001 0.000 0.970 384 Q CA 0.603 56.403 55.803 -0.005 0.000 0.941 384 Q CB -0.189 28.604 28.738 0.092 0.000 0.998 384 Q HN 0.835 nan 8.270 nan 0.000 0.518 385 E N 0.617 120.644 120.200 -0.289 0.000 2.331 385 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 385 E C 1.662 178.066 176.600 -0.325 0.000 1.008 385 E CA 0.770 56.947 56.400 -0.371 0.000 0.843 385 E CB -0.027 29.233 29.700 -0.733 0.000 0.761 385 E HN 0.356 nan 8.360 nan 0.000 0.507 386 A N 0.582 123.148 122.820 -0.423 0.000 2.119 386 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 386 A C 1.917 179.773 177.584 0.452 0.000 1.153 386 A CA 0.522 52.592 52.037 0.056 0.000 0.692 386 A CB -0.162 18.911 19.000 0.122 0.000 0.799 386 A HN 0.157 nan 8.150 nan 0.000 0.458 387 L N -1.778 119.603 121.223 0.263 0.000 2.558 387 L HA 0.058 4.398 4.340 -0.000 0.000 0.225 387 L C -0.150 176.574 176.870 -0.243 0.000 1.128 387 L CA 0.253 55.084 54.840 -0.016 0.000 0.868 387 L CB -0.191 41.728 42.059 -0.232 0.000 1.006 387 L HN 0.420 nan 8.230 nan 0.000 0.454 388 Y N 0.122 120.554 120.300 0.219 0.000 2.836 388 Y HA 0.395 4.945 4.550 -0.000 0.000 0.359 388 Y C -2.282 173.727 175.900 0.181 0.000 1.060 388 Y CA -3.260 54.938 58.100 0.163 0.000 1.161 388 Y CB -0.245 38.294 38.460 0.132 0.000 1.225 388 Y HN -0.042 nan 8.280 nan 0.000 0.621 389 P HA 0.188 nan 4.420 nan 0.000 0.276 389 P C 0.669 177.978 177.300 0.016 0.000 1.244 389 P CA -0.269 62.718 63.100 -0.188 0.000 0.801 389 P CB 2.000 33.520 31.700 -0.301 0.000 1.006 390 V N -0.585 119.363 119.914 0.056 0.000 2.436 390 V HA 0.033 4.153 4.120 -0.000 0.000 0.240 390 V C 0.990 177.170 176.094 0.144 0.000 1.040 390 V CA 1.201 63.578 62.300 0.127 0.000 1.052 390 V CB -0.729 31.195 31.823 0.169 0.000 0.707 390 V HN 0.614 nan 8.190 nan 0.000 0.469 391 H N -1.645 117.449 119.070 0.041 0.000 2.865 391 H HA 0.467 5.023 4.556 -0.000 0.000 0.372 391 H C -2.080 173.378 175.328 0.217 0.000 1.173 391 H CA -0.695 55.344 56.048 -0.013 0.000 1.147 391 H CB 2.527 32.156 29.762 -0.222 0.000 1.805 391 H HN 0.166 nan 8.280 nan 0.000 0.553 392 Y N 2.462 122.360 120.300 -0.669 0.000 2.361 392 Y HA 0.276 4.826 4.550 -0.000 0.000 0.328 392 Y C -1.535 174.056 175.900 -0.515 0.000 1.044 392 Y CA -0.642 57.231 58.100 -0.379 0.000 1.085 392 Y CB 1.346 39.691 38.460 -0.191 0.000 1.194 392 Y HN 0.555 nan 8.280 nan 0.000 0.438 393 E N 5.039 124.795 120.200 -0.741 0.000 2.212 393 E HA 0.357 4.707 4.350 -0.000 0.000 0.268 393 E C -1.237 174.964 176.600 -0.666 0.000 0.902 393 E CA -0.578 55.483 56.400 -0.566 0.000 0.779 393 E CB 2.281 31.884 29.700 -0.161 0.000 1.172 393 E HN 0.863 nan 8.360 nan 0.000 0.409 394 E N 0.837 120.756 120.200 -0.468 0.000 2.433 394 E HA 0.696 5.046 4.350 -0.000 0.000 0.278 394 E C -1.169 175.378 176.600 -0.087 0.000 0.976 394 E CA -1.045 55.191 56.400 -0.273 0.000 0.793 394 E CB 2.128 31.669 29.700 -0.266 0.000 1.311 394 E HN 0.041 nan 8.360 nan 0.000 0.460 395 K N 1.266 121.670 120.400 0.007 0.000 2.588 395 K HA 0.305 4.625 4.320 -0.000 0.000 0.250 395 K C -1.960 174.631 176.600 -0.014 0.000 0.972 395 K CA -0.545 55.706 56.287 -0.059 0.000 0.821 395 K CB 1.520 33.974 32.500 -0.077 0.000 1.249 395 K HN 0.550 nan 8.250 nan 0.000 0.442 396 N N 4.235 122.885 118.700 -0.084 0.000 2.485 396 N HA 0.149 4.889 4.740 -0.000 0.000 0.243 396 N C -0.342 175.141 175.510 -0.045 0.000 0.987 396 N CA -0.356 52.708 53.050 0.022 0.000 0.940 396 N CB 0.321 38.824 38.487 0.026 0.000 1.122 396 N HN 0.657 nan 8.380 nan 0.000 0.509 397 W N 2.217 123.555 121.300 0.064 0.000 3.077 397 W HA 0.110 4.770 4.660 -0.000 0.000 0.245 397 W C 1.760 178.297 176.519 0.030 0.000 1.316 397 W CA -0.221 57.158 57.345 0.056 0.000 1.537 397 W CB -0.181 29.318 29.460 0.066 0.000 1.131 397 W HN 0.581 nan 8.180 nan 0.000 0.695 398 C N -0.400 119.005 119.300 0.175 0.000 2.464 398 C HA -0.080 4.380 4.460 -0.000 0.000 0.278 398 C C 2.234 177.259 174.990 0.058 0.000 1.375 398 C CA 0.677 59.758 59.018 0.106 0.000 1.761 398 C CB -0.917 26.865 27.740 0.070 0.000 1.944 398 C HN 0.389 nan 8.230 nan 0.000 0.509 399 E N 0.930 121.146 120.200 0.026 0.000 2.106 399 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 399 E C 0.416 177.006 176.600 -0.017 0.000 0.984 399 E CA 0.441 56.833 56.400 -0.013 0.000 0.806 399 E CB -0.193 29.479 29.700 -0.046 0.000 0.750 399 E HN 0.573 nan 8.360 nan 0.000 0.458 400 E N 1.807 122.004 120.200 -0.005 0.000 2.606 400 E HA -0.139 4.211 4.350 -0.000 0.000 0.248 400 E C 0.642 177.254 176.600 0.019 0.000 1.005 400 E CA 0.484 56.895 56.400 0.018 0.000 0.946 400 E CB 0.796 30.554 29.700 0.097 0.000 0.928 400 E HN 0.316 nan 8.360 nan 0.000 0.494 401 Q N 3.161 122.938 119.800 -0.038 0.000 2.079 401 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 401 Q C 0.232 176.046 176.000 -0.310 0.000 0.974 401 Q CA 1.200 56.877 55.803 -0.212 0.000 0.840 401 Q CB 0.107 28.635 28.738 -0.350 0.000 0.898 401 Q HN 0.578 nan 8.270 nan 0.000 0.430 402 Y N -0.279 120.045 120.300 0.040 0.000 2.801 402 Y HA 0.249 4.799 4.550 -0.000 0.000 0.340 402 Y C 0.800 176.755 175.900 0.092 0.000 1.088 402 Y CA -0.225 57.907 58.100 0.053 0.000 1.444 402 Y CB 0.664 39.144 38.460 0.034 0.000 1.251 402 Y HN 0.049 nan 8.280 nan 0.000 0.522 403 S N -2.272 113.536 115.700 0.179 0.000 2.786 403 S HA 0.283 4.753 4.470 -0.000 0.000 0.269 403 S C 1.733 176.419 174.600 0.143 0.000 1.040 403 S CA 0.353 58.677 58.200 0.206 0.000 1.099 403 S CB 0.434 63.846 63.200 0.354 0.000 0.936 403 S HN 0.575 nan 8.310 nan 0.000 0.450 404 G N 1.187 110.054 108.800 0.111 0.000 2.498 404 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.229 404 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.229 404 G C 0.519 175.478 174.900 0.098 0.000 1.156 404 G CA 0.359 45.499 45.100 0.067 0.000 0.680 404 G HN 1.471 nan 8.290 nan 0.000 0.512 405 G N -3.033 105.853 108.800 0.142 0.000 2.348 405 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 405 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 405 G C 0.141 175.094 174.900 0.090 0.000 1.258 405 G CA 0.549 45.735 45.100 0.143 0.000 0.868 405 G HN 1.020 nan 8.290 nan 0.000 0.488 406 C N -1.533 117.753 119.300 -0.023 0.000 2.503 406 C HA 0.384 4.844 4.460 -0.000 0.000 0.344 406 C C 0.597 175.599 174.990 0.020 0.000 1.610 406 C CA -0.109 58.823 59.018 -0.144 0.000 2.351 406 C CB -0.546 26.928 27.740 -0.444 0.000 2.044 406 C HN 0.531 nan 8.230 nan 0.000 0.680 407 Y N 4.022 124.234 120.300 -0.146 0.000 2.601 407 Y HA 0.198 4.748 4.550 -0.000 0.000 0.350 407 Y C 1.468 177.396 175.900 0.047 0.000 1.230 407 Y CA 0.446 58.491 58.100 -0.092 0.000 1.733 407 Y CB -0.879 37.516 38.460 -0.109 0.000 1.497 407 Y HN 0.695 nan 8.280 nan 0.000 0.472 408 T N -0.247 114.438 114.554 0.219 0.000 0.566 408 T HA -0.317 4.033 4.350 -0.000 0.000 0.771 408 T C 0.176 175.001 174.700 0.209 0.000 0.991 408 T CA -0.051 62.194 62.100 0.242 0.000 4.057 408 T CB -0.589 68.511 68.868 0.387 0.000 2.293 408 T HN 0.749 nan 8.240 nan 0.000 0.398 409 A N 1.141 124.081 122.820 0.200 0.000 2.269 409 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 409 A C -0.372 177.247 177.584 0.059 0.000 1.110 409 A CA -0.494 51.562 52.037 0.030 0.000 0.847 409 A CB 0.532 19.475 19.000 -0.095 0.000 1.161 409 A HN 1.752 nan 8.150 nan 0.000 0.497 410 Y N -1.630 118.472 120.300 -0.329 0.000 2.485 410 Y HA 0.774 5.324 4.550 -0.000 0.000 0.345 410 Y C -1.366 173.937 175.900 -0.996 0.000 0.998 410 Y CA -2.052 55.443 58.100 -1.009 0.000 1.059 410 Y CB 0.826 38.894 38.460 -0.654 0.000 1.234 410 Y HN 0.390 nan 8.280 nan 0.000 0.461 411 F N 4.218 123.222 119.950 -1.577 0.000 2.411 411 F HA 0.573 5.100 4.527 -0.000 0.000 0.350 411 F C -2.136 173.531 175.800 -0.222 0.000 1.114 411 F CA -2.308 55.250 58.000 -0.736 0.000 1.135 411 F CB 1.240 39.890 39.000 -0.583 0.000 1.120 411 F HN 0.384 nan 8.300 nan 0.000 0.495 412 P HA 0.262 nan 4.420 nan 0.000 0.282 412 P C -2.669 174.729 177.300 0.163 0.000 1.287 412 P CA -1.517 61.670 63.100 0.144 0.000 0.792 412 P CB 0.297 32.033 31.700 0.060 0.000 1.163 413 P HA 0.053 nan 4.420 nan 0.000 0.268 413 P C 0.928 178.295 177.300 0.112 0.000 1.205 413 P CA 1.307 64.491 63.100 0.140 0.000 0.771 413 P CB -0.097 31.667 31.700 0.106 0.000 0.858 414 G N 2.139 111.011 108.800 0.120 0.000 2.284 414 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 414 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 414 G C 0.930 175.866 174.900 0.061 0.000 0.997 414 G CA 0.465 45.610 45.100 0.076 0.000 0.621 414 G HN 0.444 nan 8.290 nan 0.000 0.534 415 I N 0.077 120.714 120.570 0.112 0.000 2.277 415 I HA 0.108 4.278 4.170 -0.000 0.000 0.243 415 I C 2.677 178.936 176.117 0.236 0.000 1.094 415 I CA 2.137 63.514 61.300 0.128 0.000 1.393 415 I CB -0.457 37.591 38.000 0.081 0.000 1.078 415 I HN 0.340 nan 8.210 nan 0.000 0.417 416 M N 0.723 120.551 119.600 0.381 0.000 2.088 416 M HA -0.238 4.242 4.480 -0.000 0.000 0.256 416 M C 2.202 178.594 176.300 0.153 0.000 1.071 416 M CA 2.508 57.975 55.300 0.278 0.000 1.097 416 M CB -1.130 31.553 32.600 0.138 0.000 1.315 416 M HN 0.409 nan 8.290 nan 0.000 0.406 417 T N -2.218 112.408 114.554 0.120 0.000 3.284 417 T HA 0.018 4.368 4.350 -0.000 0.000 0.252 417 T C 1.384 176.050 174.700 -0.056 0.000 1.144 417 T CA 1.077 63.217 62.100 0.067 0.000 1.021 417 T CB -0.219 68.692 68.868 0.071 0.000 0.984 417 T HN 0.723 nan 8.240 nan 0.000 0.545 418 Q N -0.686 119.033 119.800 -0.136 0.000 2.577 418 Q HA 0.258 4.598 4.340 -0.000 0.000 0.242 418 Q C 0.655 176.399 176.000 -0.426 0.000 0.818 418 Q CA -0.185 55.397 55.803 -0.368 0.000 0.962 418 Q CB 0.611 29.000 28.738 -0.580 0.000 1.272 418 Q HN 0.680 nan 8.270 nan 0.000 0.593 419 Y N -1.108 119.139 120.300 -0.088 0.000 2.527 419 Y HA 0.367 4.917 4.550 -0.000 0.000 0.247 419 Y C 1.665 177.465 175.900 -0.166 0.000 1.138 419 Y CA -0.189 57.825 58.100 -0.142 0.000 1.228 419 Y CB 1.173 39.555 38.460 -0.130 0.000 1.252 419 Y HN 0.293 nan 8.280 nan 0.000 0.531 420 G N 1.589 110.391 108.800 0.003 0.000 2.422 420 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 420 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 420 G C 1.599 176.148 174.900 -0.585 0.000 1.146 420 G CA 0.840 45.927 45.100 -0.022 0.000 0.769 420 G HN 0.468 nan 8.290 nan 0.000 0.547 421 R N 0.188 120.010 120.500 -1.131 0.000 2.417 421 R HA 0.016 4.356 4.340 -0.000 0.000 0.220 421 R C 1.348 177.182 176.300 -0.776 0.000 1.128 421 R CA 1.256 56.306 56.100 -1.750 0.000 1.048 421 R CB -0.434 29.113 30.300 -1.256 0.000 0.835 421 R HN 0.305 nan 8.270 nan 0.000 0.483 422 V N 1.462 121.110 119.914 -0.443 0.000 3.085 422 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 422 V C 2.244 178.228 176.094 -0.183 0.000 1.114 422 V CA 0.719 62.867 62.300 -0.254 0.000 1.108 422 V CB -0.221 31.464 31.823 -0.231 0.000 0.798 422 V HN 0.370 nan 8.190 nan 0.000 0.471 423 I N 1.875 122.372 120.570 -0.121 0.000 2.317 423 I HA -0.464 3.706 4.170 -0.000 0.000 0.244 423 I C 2.401 178.500 176.117 -0.031 0.000 0.986 423 I CA 2.955 64.227 61.300 -0.047 0.000 1.286 423 I CB -0.913 37.176 38.000 0.147 0.000 0.983 423 I HN 0.460 nan 8.210 nan 0.000 0.422 424 R N 1.466 122.022 120.500 0.093 0.000 2.265 424 R HA 0.161 4.501 4.340 -0.000 0.000 0.194 424 R C 1.276 177.692 176.300 0.194 0.000 0.931 424 R CA -0.068 56.152 56.100 0.200 0.000 1.032 424 R CB -0.235 30.256 30.300 0.317 0.000 0.980 424 R HN 0.485 nan 8.270 nan 0.000 0.497 425 Q N 2.635 122.486 119.800 0.085 0.000 2.274 425 Q HA 0.140 4.480 4.340 -0.000 0.000 0.280 425 Q C -2.109 173.955 176.000 0.105 0.000 1.047 425 Q CA -1.850 53.995 55.803 0.071 0.000 0.907 425 Q CB 0.824 29.555 28.738 -0.010 0.000 1.171 425 Q HN 0.075 nan 8.270 nan 0.000 0.381 426 P HA 0.012 nan 4.420 nan 0.000 0.272 426 P C -1.232 176.067 177.300 -0.002 0.000 1.223 426 P CA -0.181 62.891 63.100 -0.047 0.000 0.784 426 P CB 0.765 32.138 31.700 -0.546 0.000 0.923 427 V N 2.651 122.601 119.914 0.059 0.000 2.235 427 V HA 0.421 4.541 4.120 -0.000 0.000 0.266 427 V C 0.578 176.658 176.094 -0.022 0.000 1.055 427 V CA -0.307 62.017 62.300 0.040 0.000 0.844 427 V CB -0.008 31.886 31.823 0.119 0.000 1.097 427 V HN 0.947 nan 8.190 nan 0.000 0.453 428 G N 4.214 112.981 108.800 -0.055 0.000 2.415 428 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.189 428 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.189 428 G C 0.683 175.579 174.900 -0.007 0.000 0.317 428 G CA 0.716 45.801 45.100 -0.025 0.000 0.991 428 G HN 0.863 nan 8.290 nan 0.000 0.415 429 R N -0.687 119.851 120.500 0.063 0.000 4.024 429 R HA -0.240 4.100 4.340 -0.000 0.000 0.391 429 R C 0.821 177.264 176.300 0.238 0.000 1.157 429 R CA 1.911 58.172 56.100 0.269 0.000 1.215 429 R CB -1.186 29.149 30.300 0.058 0.000 1.738 429 R HN 0.681 nan 8.270 nan 0.000 0.566 430 I N 1.329 121.886 120.570 -0.021 0.000 2.354 430 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 430 I C -0.268 175.643 176.117 -0.344 0.000 1.007 430 I CA -0.671 60.569 61.300 -0.099 0.000 1.167 430 I CB 0.889 38.808 38.000 -0.135 0.000 1.320 430 I HN -0.123 nan 8.210 nan 0.000 0.458 431 Y N 5.605 125.754 120.300 -0.251 0.000 2.453 431 Y HA 0.507 5.057 4.550 -0.000 0.000 0.326 431 Y C -0.352 175.298 175.900 -0.416 0.000 1.186 431 Y CA -0.703 57.287 58.100 -0.183 0.000 1.200 431 Y CB 1.238 39.660 38.460 -0.064 0.000 1.247 431 Y HN 0.267 nan 8.280 nan 0.000 0.482 432 F N 0.902 120.946 119.950 0.156 0.000 2.444 432 F HA 0.720 5.247 4.527 -0.000 0.000 0.342 432 F C 0.435 176.302 175.800 0.111 0.000 1.121 432 F CA -0.604 57.466 58.000 0.116 0.000 0.997 432 F CB 1.253 40.303 39.000 0.083 0.000 1.130 432 F HN 0.599 nan 8.300 nan 0.000 0.454 433 A N 1.932 124.892 122.820 0.232 0.000 3.791 433 A HA 0.948 5.268 4.320 -0.000 0.000 0.159 433 A C 0.263 177.963 177.584 0.193 0.000 1.359 433 A CA -0.466 51.669 52.037 0.163 0.000 0.899 433 A CB 0.011 19.063 19.000 0.087 0.000 1.642 433 A HN 1.577 nan 8.150 nan 0.000 0.612 434 G N -2.244 106.648 108.800 0.153 0.000 2.879 434 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 434 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 434 G C 0.447 175.463 174.900 0.193 0.000 1.115 434 G CA 0.675 45.876 45.100 0.167 0.000 0.770 434 G HN 1.664 nan 8.290 nan 0.000 0.601 435 T N 0.175 114.846 114.554 0.196 0.000 2.849 435 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 435 T C 2.137 177.020 174.700 0.305 0.000 1.066 435 T CA 2.310 64.552 62.100 0.237 0.000 1.130 435 T CB -0.267 68.742 68.868 0.235 0.000 0.864 435 T HN 0.643 nan 8.240 nan 0.000 0.481 436 E N 0.913 121.295 120.200 0.302 0.000 2.333 436 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 436 E C 2.039 178.874 176.600 0.391 0.000 1.007 436 E CA 1.443 58.066 56.400 0.372 0.000 0.845 436 E CB -0.721 29.155 29.700 0.292 0.000 0.766 436 E HN 0.794 nan 8.360 nan 0.000 0.507 437 T N -2.469 112.281 114.554 0.326 0.000 3.054 437 T HA 0.537 4.887 4.350 -0.000 0.000 0.255 437 T C 0.888 175.794 174.700 0.344 0.000 1.035 437 T CA 0.088 62.382 62.100 0.323 0.000 0.941 437 T CB 0.302 69.333 68.868 0.273 0.000 1.026 437 T HN 0.145 nan 8.240 nan 0.000 0.533 438 A N 0.990 124.016 122.820 0.344 0.000 2.281 438 A HA 0.570 4.889 4.320 -0.000 0.000 0.271 438 A C 1.345 179.167 177.584 0.395 0.000 1.196 438 A CA 0.098 52.328 52.037 0.320 0.000 0.807 438 A CB -0.010 19.154 19.000 0.273 0.000 1.138 438 A HN 0.305 nan 8.150 nan 0.000 0.506 439 T N -0.616 114.138 114.554 0.333 0.000 2.980 439 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 439 T C 0.114 174.872 174.700 0.096 0.000 0.962 439 T CA 0.384 62.668 62.100 0.308 0.000 0.932 439 T CB 0.112 69.175 68.868 0.325 0.000 1.188 439 T HN 0.651 nan 8.240 nan 0.000 0.500 440 Q N -0.118 119.725 119.800 0.070 0.000 2.310 440 Q HA 0.367 4.707 4.340 -0.000 0.000 0.270 440 Q C -1.101 174.893 176.000 -0.009 0.000 1.025 440 Q CA -0.759 54.990 55.803 -0.090 0.000 0.772 440 Q CB 1.599 30.365 28.738 0.047 0.000 1.253 440 Q HN 0.397 nan 8.270 nan 0.000 0.450 441 W N 0.640 121.773 121.300 -0.279 0.000 4.706 441 W HA -0.240 4.420 4.660 -0.000 0.000 0.366 441 W C 0.245 176.723 176.519 -0.069 0.000 1.382 441 W CA 0.519 57.676 57.345 -0.315 0.000 0.832 441 W CB -1.525 27.776 29.460 -0.265 0.000 2.504 441 W HN 0.509 nan 8.180 nan 0.000 1.403 442 S N 0.476 116.195 115.700 0.033 0.000 2.549 442 S HA 0.437 4.907 4.470 -0.000 0.000 0.286 442 S C 1.371 176.203 174.600 0.387 0.000 1.314 442 S CA 1.611 59.967 58.200 0.260 0.000 1.062 442 S CB 0.991 64.421 63.200 0.383 0.000 0.865 442 S HN 1.393 nan 8.310 nan 0.000 0.498 443 G N 3.065 112.133 108.800 0.447 0.000 2.258 443 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.233 443 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.233 443 G C -0.111 174.961 174.900 0.286 0.000 1.006 443 G CA 0.265 45.639 45.100 0.456 0.000 0.620 443 G HN 0.674 nan 8.290 nan 0.000 0.511 444 Y N -0.116 120.296 120.300 0.186 0.000 2.545 444 Y HA 0.731 5.281 4.550 -0.000 0.000 0.324 444 Y C 2.113 178.069 175.900 0.094 0.000 1.220 444 Y CA -0.516 57.653 58.100 0.116 0.000 1.290 444 Y CB 0.672 39.220 38.460 0.147 0.000 1.355 444 Y HN 0.018 nan 8.280 nan 0.000 0.516 445 M N -0.193 119.523 119.600 0.193 0.000 2.086 445 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 445 M C 2.008 178.392 176.300 0.139 0.000 1.067 445 M CA 1.694 57.078 55.300 0.140 0.000 1.116 445 M CB -0.253 32.423 32.600 0.127 0.000 1.348 445 M HN 0.747 nan 8.290 nan 0.000 0.407 446 E N 0.340 120.604 120.200 0.106 0.000 2.097 446 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 446 E C 1.998 178.691 176.600 0.155 0.000 1.000 446 E CA 1.663 58.107 56.400 0.073 0.000 0.804 446 E CB -0.240 29.416 29.700 -0.073 0.000 0.740 446 E HN 0.586 nan 8.360 nan 0.000 0.454 447 G N 0.851 109.796 108.800 0.242 0.000 2.442 447 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 447 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 447 G C 1.692 176.710 174.900 0.196 0.000 1.141 447 G CA 1.384 46.635 45.100 0.252 0.000 0.763 447 G HN 0.421 nan 8.290 nan 0.000 0.554 448 A N 0.240 123.165 122.820 0.175 0.000 1.883 448 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 448 A C 2.641 180.287 177.584 0.103 0.000 1.186 448 A CA 2.122 54.242 52.037 0.138 0.000 0.624 448 A CB -0.784 18.289 19.000 0.121 0.000 0.822 448 A HN 0.318 nan 8.150 nan 0.000 0.444 449 V N 0.269 120.236 119.914 0.090 0.000 2.287 449 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 449 V C 2.503 178.624 176.094 0.046 0.000 1.053 449 V CA 2.379 64.714 62.300 0.058 0.000 1.027 449 V CB -0.977 30.877 31.823 0.052 0.000 0.646 449 V HN 0.769 nan 8.190 nan 0.000 0.447 450 E N 0.495 120.739 120.200 0.073 0.000 2.068 450 E HA -0.353 3.997 4.350 -0.000 0.000 0.207 450 E C 2.205 178.800 176.600 -0.008 0.000 1.032 450 E CA 2.133 58.566 56.400 0.054 0.000 0.839 450 E CB -0.271 29.500 29.700 0.119 0.000 0.758 450 E HN 0.556 nan 8.360 nan 0.000 0.457 451 A N 0.778 123.619 122.820 0.036 0.000 1.845 451 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 451 A C 2.545 180.119 177.584 -0.018 0.000 1.195 451 A CA 2.148 54.194 52.037 0.015 0.000 0.616 451 A CB -1.595 17.466 19.000 0.102 0.000 0.832 451 A HN 0.510 nan 8.150 nan 0.000 0.443 452 G N -0.156 108.651 108.800 0.013 0.000 2.606 452 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 452 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 452 G C 1.415 176.282 174.900 -0.055 0.000 1.152 452 G CA 1.352 46.447 45.100 -0.008 0.000 0.765 452 G HN 0.704 nan 8.290 nan 0.000 0.595 453 E N -0.279 119.880 120.200 -0.068 0.000 2.051 453 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 453 E C 2.618 179.110 176.600 -0.180 0.000 0.979 453 E CA 0.310 56.647 56.400 -0.106 0.000 0.803 453 E CB -0.265 29.389 29.700 -0.077 0.000 0.761 453 E HN 0.189 nan 8.360 nan 0.000 0.451 454 R N 1.678 122.036 120.500 -0.236 0.000 2.115 454 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 454 R C 2.179 178.297 176.300 -0.304 0.000 1.133 454 R CA 2.036 57.886 56.100 -0.415 0.000 0.935 454 R CB -0.811 29.118 30.300 -0.618 0.000 0.853 454 R HN 0.184 nan 8.270 nan 0.000 0.433 455 A N 0.651 123.364 122.820 -0.177 0.000 1.883 455 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 455 A C 2.497 179.960 177.584 -0.202 0.000 1.186 455 A CA 2.489 54.465 52.037 -0.101 0.000 0.624 455 A CB -1.020 17.973 19.000 -0.011 0.000 0.822 455 A HN 0.566 nan 8.150 nan 0.000 0.444 456 A N 0.047 122.751 122.820 -0.194 0.000 1.869 456 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 456 A C 2.222 179.615 177.584 -0.320 0.000 1.203 456 A CA 2.003 53.898 52.037 -0.237 0.000 0.638 456 A CB -0.684 18.202 19.000 -0.190 0.000 0.831 456 A HN 0.590 nan 8.150 nan 0.000 0.450 457 R N -0.394 119.924 120.500 -0.303 0.000 2.117 457 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 457 R C 2.152 178.268 176.300 -0.308 0.000 1.143 457 R CA 1.650 57.561 56.100 -0.314 0.000 0.968 457 R CB -0.483 29.666 30.300 -0.251 0.000 0.863 457 R HN 0.727 nan 8.270 nan 0.000 0.444 458 E N 0.255 120.274 120.200 -0.302 0.000 2.058 458 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 458 E C 2.070 178.333 176.600 -0.561 0.000 0.997 458 E CA 1.648 57.873 56.400 -0.292 0.000 0.801 458 E CB -0.069 29.549 29.700 -0.138 0.000 0.746 458 E HN 0.144 nan 8.360 nan 0.000 0.450 459 V N 1.462 120.912 119.914 -0.773 0.000 2.427 459 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 459 V C 2.312 178.029 176.094 -0.629 0.000 1.051 459 V CA 1.314 63.066 62.300 -0.914 0.000 1.048 459 V CB -0.455 30.931 31.823 -0.729 0.000 0.666 459 V HN 0.241 nan 8.190 nan 0.000 0.456 460 L N 0.884 121.834 121.223 -0.456 0.000 2.017 460 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 460 L C 2.647 179.357 176.870 -0.267 0.000 1.073 460 L CA 2.100 56.727 54.840 -0.355 0.000 0.745 460 L CB -0.898 40.896 42.059 -0.442 0.000 0.894 460 L HN 0.505 nan 8.230 nan 0.000 0.432 461 N N 1.106 119.658 118.700 -0.246 0.000 2.149 461 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 461 N C 1.691 177.120 175.510 -0.136 0.000 1.019 461 N CA 1.653 54.617 53.050 -0.142 0.000 0.857 461 N CB 0.074 38.504 38.487 -0.094 0.000 0.997 461 N HN 0.316 nan 8.380 nan 0.000 0.426 462 A N 0.558 123.228 122.820 -0.250 0.000 2.172 462 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 462 A C 2.107 179.587 177.584 -0.173 0.000 1.154 462 A CA 0.432 52.332 52.037 -0.228 0.000 0.701 462 A CB -0.227 18.475 19.000 -0.497 0.000 0.789 462 A HN 0.377 nan 8.150 nan 0.000 0.465 463 L N -1.937 119.171 121.223 -0.192 0.000 2.640 463 L HA 0.278 4.618 4.340 -0.000 0.000 0.230 463 L C 1.627 178.487 176.870 -0.018 0.000 1.123 463 L CA 0.485 55.283 54.840 -0.070 0.000 0.900 463 L CB 0.157 42.161 42.059 -0.091 0.000 1.146 463 L HN 0.497 nan 8.230 nan 0.000 0.484 464 G N 0.320 109.103 108.800 -0.028 0.000 2.179 464 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 464 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 464 G C 1.091 176.000 174.900 0.015 0.000 0.977 464 G CA 0.316 45.418 45.100 0.003 0.000 0.641 464 G HN 0.288 nan 8.290 nan 0.000 0.533 465 K N -0.488 119.917 120.400 0.007 0.000 2.365 465 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 465 K C 0.639 177.286 176.600 0.078 0.000 1.042 465 K CA 0.849 57.178 56.287 0.069 0.000 0.987 465 K CB 0.842 33.409 32.500 0.112 0.000 0.779 465 K HN 0.411 nan 8.250 nan 0.000 0.484 466 V N 0.837 120.748 119.914 -0.004 0.000 2.760 466 V HA 0.368 4.488 4.120 -0.000 0.000 0.309 466 V C -0.400 175.693 176.094 -0.002 0.000 1.077 466 V CA -1.437 60.860 62.300 -0.005 0.000 0.910 466 V CB 1.755 33.522 31.823 -0.095 0.000 1.008 466 V HN 0.142 nan 8.190 nan 0.000 0.424 467 A N 2.766 125.601 122.820 0.025 0.000 2.425 467 A HA 0.325 4.645 4.320 -0.000 0.000 0.242 467 A C 1.249 178.856 177.584 0.039 0.000 1.077 467 A CA 0.101 52.158 52.037 0.033 0.000 0.781 467 A CB 0.120 19.146 19.000 0.042 0.000 1.020 467 A HN 0.986 nan 8.150 nan 0.000 0.494 468 K N 0.166 120.596 120.400 0.050 0.000 2.280 468 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 468 K C 1.805 178.466 176.600 0.102 0.000 1.047 468 K CA 1.636 57.968 56.287 0.074 0.000 0.942 468 K CB 0.053 32.596 32.500 0.072 0.000 0.739 468 K HN 0.632 nan 8.250 nan 0.000 0.457 469 K N 1.216 121.667 120.400 0.085 0.000 2.020 469 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 469 K C 0.440 177.109 176.600 0.115 0.000 1.038 469 K CA 1.403 57.749 56.287 0.098 0.000 0.947 469 K CB -0.144 32.398 32.500 0.070 0.000 0.744 469 K HN 0.103 nan 8.250 nan 0.000 0.442 470 D N 1.613 122.063 120.400 0.083 0.000 2.488 470 D HA -0.075 4.565 4.640 -0.000 0.000 0.260 470 D C 1.344 177.677 176.300 0.055 0.000 1.273 470 D CA 0.230 54.275 54.000 0.074 0.000 0.912 470 D CB -0.082 40.755 40.800 0.060 0.000 0.982 470 D HN 0.299 nan 8.370 nan 0.000 0.492 471 I N -1.322 119.298 120.570 0.084 0.000 2.731 471 I HA -0.021 4.149 4.170 -0.000 0.000 0.260 471 I C 0.021 176.107 176.117 -0.052 0.000 1.138 471 I CA 0.252 61.556 61.300 0.006 0.000 1.461 471 I CB 0.612 38.644 38.000 0.053 0.000 1.128 471 I HN -0.092 nan 8.210 nan 0.000 0.438 472 W N 1.392 122.707 121.300 0.024 0.000 2.288 472 W HA 0.437 5.097 4.660 -0.000 0.000 0.325 472 W C -0.680 175.857 176.519 0.030 0.000 1.019 472 W CA -0.465 56.900 57.345 0.033 0.000 1.403 472 W CB 0.986 30.470 29.460 0.040 0.000 1.226 472 W HN -0.330 nan 8.180 nan 0.000 0.391 473 V N 3.503 123.512 119.914 0.158 0.000 2.394 473 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 473 V C 0.406 176.573 176.094 0.122 0.000 1.031 473 V CA -1.218 61.154 62.300 0.119 0.000 0.881 473 V CB 1.116 32.977 31.823 0.063 0.000 0.982 473 V HN 0.364 nan 8.190 nan 0.000 0.451 474 E N 2.469 122.735 120.200 0.110 0.000 2.373 474 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 474 E C -0.438 176.204 176.600 0.071 0.000 1.032 474 E CA -0.227 56.228 56.400 0.093 0.000 0.889 474 E CB 1.089 30.833 29.700 0.074 0.000 0.984 474 E HN 0.649 nan 8.360 nan 0.000 0.425 475 E N 3.046 123.287 120.200 0.067 0.000 2.216 475 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 475 E C -2.446 174.180 176.600 0.042 0.000 0.997 475 E CA -2.069 54.362 56.400 0.053 0.000 0.817 475 E CB 0.839 30.572 29.700 0.055 0.000 1.096 475 E HN 0.103 nan 8.360 nan 0.000 0.393 476 P HA 0.082 nan 4.420 nan 0.000 0.276 476 P C -1.015 176.299 177.300 0.023 0.000 1.243 476 P CA -0.202 62.914 63.100 0.027 0.000 0.768 476 P CB 0.570 32.283 31.700 0.023 0.000 0.856 477 E N 2.569 122.781 120.200 0.021 0.000 2.585 477 E HA -0.014 4.336 4.350 -0.000 0.000 0.252 477 E C -0.121 176.486 176.600 0.012 0.000 0.981 477 E CA -0.006 56.404 56.400 0.016 0.000 0.943 477 E CB 0.279 29.988 29.700 0.015 0.000 0.923 477 E HN 0.313 nan 8.360 nan 0.000 0.486 478 S N 4.070 119.775 115.700 0.008 0.000 2.546 478 S HA -0.012 4.458 4.470 -0.000 0.000 0.290 478 S C 0.789 175.392 174.600 0.005 0.000 1.262 478 S CA 0.026 58.230 58.200 0.006 0.000 1.083 478 S CB 0.459 63.660 63.200 0.002 0.000 0.859 478 S HN 0.548 nan 8.310 nan 0.000 0.495 479 K N 3.317 123.722 120.400 0.007 0.000 2.439 479 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 479 K C 0.595 177.199 176.600 0.007 0.000 1.041 479 K CA 1.095 57.386 56.287 0.007 0.000 0.970 479 K CB 0.043 32.548 32.500 0.008 0.000 0.773 479 K HN 0.608 nan 8.250 nan 0.000 0.479 480 D N -0.349 120.055 120.400 0.008 0.000 2.271 480 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 480 D C -0.225 176.078 176.300 0.004 0.000 0.967 480 D CA 0.647 54.653 54.000 0.010 0.000 0.867 480 D CB 0.619 41.429 40.800 0.016 0.000 0.960 480 D HN -0.163 nan 8.370 nan 0.000 0.509 481 V N 2.103 122.015 119.914 -0.003 0.000 2.383 481 V HA 0.285 4.405 4.120 -0.000 0.000 0.264 481 V C -2.447 173.638 176.094 -0.015 0.000 1.001 481 V CA -1.579 60.712 62.300 -0.016 0.000 0.828 481 V CB 1.150 32.953 31.823 -0.033 0.000 1.069 481 V HN -0.095 nan 8.190 nan 0.000 0.451 482 P HA 0.129 nan 4.420 nan 0.000 0.266 482 P C 0.111 177.407 177.300 -0.007 0.000 1.195 482 P CA 0.147 63.245 63.100 -0.004 0.000 0.768 482 P CB 0.722 32.422 31.700 0.000 0.000 0.838 483 A N 4.920 127.739 122.820 -0.002 0.000 3.037 483 A HA 0.190 4.510 4.320 -0.000 0.000 0.272 483 A C 0.483 178.067 177.584 0.001 0.000 1.723 483 A CA -0.403 51.635 52.037 0.001 0.000 1.413 483 A CB -1.368 17.637 19.000 0.008 0.000 1.112 483 A HN 0.507 nan 8.150 nan 0.000 0.606 484 I N 2.330 122.899 120.570 -0.001 0.000 2.742 484 I HA -0.035 4.135 4.170 -0.000 0.000 0.287 484 I C 0.555 176.671 176.117 -0.002 0.000 1.186 484 I CA -0.113 61.187 61.300 0.000 0.000 1.417 484 I CB 0.318 38.319 38.000 0.001 0.000 1.377 484 I HN 0.527 nan 8.210 nan 0.000 0.556 485 E N 6.512 126.711 120.200 -0.001 0.000 2.468 485 E HA 0.050 4.400 4.350 -0.000 0.000 0.263 485 E C -0.103 176.489 176.600 -0.014 0.000 1.192 485 E CA 0.060 56.455 56.400 -0.008 0.000 1.016 485 E CB 0.600 30.299 29.700 -0.002 0.000 0.980 485 E HN 0.497 nan 8.360 nan 0.000 0.467 486 I N -1.310 119.240 120.570 -0.035 0.000 2.297 486 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 486 I C -0.068 176.027 176.117 -0.037 0.000 1.033 486 I CA -0.705 60.562 61.300 -0.056 0.000 1.253 486 I CB 0.789 38.713 38.000 -0.126 0.000 1.396 486 I HN -0.051 nan 8.210 nan 0.000 0.476 487 T N 5.212 119.773 114.554 0.011 0.000 2.751 487 T HA 0.097 4.447 4.350 -0.000 0.000 0.290 487 T C -0.108 174.674 174.700 0.137 0.000 0.919 487 T CA 0.296 62.437 62.100 0.067 0.000 1.136 487 T CB -0.473 68.440 68.868 0.074 0.000 0.875 487 T HN 0.523 nan 8.240 nan 0.000 0.532 488 H N 2.739 121.833 119.070 0.040 0.000 2.691 488 H HA 0.190 4.746 4.556 -0.000 0.000 0.281 488 H C 0.378 175.740 175.328 0.056 0.000 1.121 488 H CA -0.839 55.230 56.048 0.037 0.000 1.254 488 H CB 0.515 30.289 29.762 0.020 0.000 1.390 488 H HN 0.565 nan 8.280 nan 0.000 0.491 489 T N 3.389 118.034 114.554 0.151 0.000 2.923 489 T HA -0.198 4.152 4.350 -0.000 0.000 0.320 489 T C 1.325 176.076 174.700 0.085 0.000 1.074 489 T CA 0.372 62.544 62.100 0.120 0.000 1.131 489 T CB 0.251 69.186 68.868 0.112 0.000 1.058 489 T HN 0.476 nan 8.240 nan 0.000 0.535 490 F N 2.516 122.473 119.950 0.011 0.000 2.134 490 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 490 F C 1.874 177.663 175.800 -0.017 0.000 1.097 490 F CA 1.411 59.408 58.000 -0.005 0.000 1.264 490 F CB -0.443 38.562 39.000 0.009 0.000 1.001 490 F HN 0.507 nan 8.300 nan 0.000 0.479 491 L N 0.307 121.464 121.223 -0.111 0.000 1.970 491 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 491 L C 2.511 179.242 176.870 -0.233 0.000 1.071 491 L CA 2.091 56.816 54.840 -0.192 0.000 0.751 491 L CB -0.891 41.194 42.059 0.044 0.000 0.889 491 L HN 0.185 nan 8.230 nan 0.000 0.432 492 E N -0.278 119.828 120.200 -0.157 0.000 2.070 492 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 492 E C 2.172 178.585 176.600 -0.312 0.000 1.004 492 E CA 1.415 57.684 56.400 -0.219 0.000 0.805 492 E CB -0.253 29.322 29.700 -0.209 0.000 0.744 492 E HN 0.232 nan 8.360 nan 0.000 0.451 493 R N 1.189 121.483 120.500 -0.343 0.000 2.159 493 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 493 R C 1.211 177.332 176.300 -0.299 0.000 1.131 493 R CA 1.673 57.580 56.100 -0.322 0.000 0.982 493 R CB -0.031 30.131 30.300 -0.230 0.000 0.868 493 R HN 0.157 nan 8.270 nan 0.000 0.453 494 N N -0.895 117.574 118.700 -0.385 0.000 2.382 494 N HA 0.095 4.835 4.740 -0.000 0.000 0.200 494 N C -0.248 175.106 175.510 -0.259 0.000 1.122 494 N CA -0.085 52.758 53.050 -0.343 0.000 0.870 494 N CB 0.281 38.474 38.487 -0.490 0.000 1.176 494 N HN 0.110 nan 8.380 nan 0.000 0.474 495 L N 3.302 124.379 121.223 -0.244 0.000 2.640 495 L HA 0.015 4.355 4.340 -0.000 0.000 0.280 495 L C -1.869 174.908 176.870 -0.156 0.000 1.229 495 L CA -0.773 53.969 54.840 -0.163 0.000 0.919 495 L CB -0.259 41.729 42.059 -0.119 0.000 1.168 495 L HN -0.141 nan 8.230 nan 0.000 0.496 496 P HA 0.014 nan 4.420 nan 0.000 0.270 496 P C -0.573 176.636 177.300 -0.152 0.000 1.227 496 P CA -0.280 62.741 63.100 -0.132 0.000 0.788 496 P CB 0.565 32.195 31.700 -0.116 0.000 0.926 497 S N -0.175 115.427 115.700 -0.164 0.000 2.652 497 S HA 0.172 4.641 4.470 -0.000 0.000 0.270 497 S C 1.274 175.724 174.600 -0.250 0.000 1.243 497 S CA -0.716 57.371 58.200 -0.189 0.000 0.999 497 S CB 0.452 63.554 63.200 -0.164 0.000 0.973 497 S HN 0.163 nan 8.310 nan 0.000 0.544 498 V N 2.184 121.910 119.914 -0.314 0.000 2.278 498 V HA -0.116 4.004 4.120 -0.000 0.000 0.251 498 V C -0.765 174.962 176.094 -0.613 0.000 1.062 498 V CA 2.199 64.231 62.300 -0.446 0.000 1.038 498 V CB -1.703 29.797 31.823 -0.539 0.000 0.646 498 V HN 0.769 nan 8.190 nan 0.000 0.447 499 P HA -0.062 nan 4.420 nan 0.000 0.216 499 P C 1.713 178.817 177.300 -0.327 0.000 1.153 499 P CA 1.637 64.365 63.100 -0.620 0.000 0.844 499 P CB -0.347 31.102 31.700 -0.418 0.000 0.787 500 G N 0.235 108.886 108.800 -0.247 0.000 2.469 500 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 500 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 500 G C 1.477 176.283 174.900 -0.157 0.000 1.150 500 G CA 0.685 45.684 45.100 -0.167 0.000 0.763 500 G HN 0.221 nan 8.290 nan 0.000 0.561 501 L N 0.301 121.416 121.223 -0.181 0.000 2.093 501 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 501 L C 2.681 179.466 176.870 -0.142 0.000 1.085 501 L CA 1.222 55.975 54.840 -0.146 0.000 0.755 501 L CB -0.247 41.725 42.059 -0.145 0.000 0.904 501 L HN 0.214 nan 8.230 nan 0.000 0.435 502 L N -1.005 120.106 121.223 -0.188 0.000 2.109 502 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 502 L C 2.509 179.307 176.870 -0.119 0.000 1.086 502 L CA 1.136 55.880 54.840 -0.160 0.000 0.760 502 L CB -0.608 41.324 42.059 -0.212 0.000 0.910 502 L HN 0.225 nan 8.230 nan 0.000 0.437 503 K N 0.386 120.712 120.400 -0.122 0.000 2.097 503 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 503 K C 2.050 178.609 176.600 -0.067 0.000 1.049 503 K CA 1.272 57.508 56.287 -0.085 0.000 0.933 503 K CB -0.139 32.312 32.500 -0.081 0.000 0.717 503 K HN 0.278 nan 8.250 nan 0.000 0.442 504 I N 0.654 121.179 120.570 -0.074 0.000 2.233 504 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 504 I C 2.180 178.266 176.117 -0.052 0.000 1.093 504 I CA 1.185 62.450 61.300 -0.058 0.000 1.380 504 I CB -0.405 37.558 38.000 -0.062 0.000 1.067 504 I HN 0.136 nan 8.210 nan 0.000 0.413 505 T N 0.515 115.033 114.554 -0.061 0.000 2.737 505 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 505 T C 1.960 176.633 174.700 -0.045 0.000 1.038 505 T CA 1.386 63.454 62.100 -0.053 0.000 1.144 505 T CB -0.761 68.070 68.868 -0.061 0.000 0.866 505 T HN 0.554 nan 8.240 nan 0.000 0.434 506 G N 0.754 109.525 108.800 -0.049 0.000 2.549 506 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.222 506 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.222 506 G C 1.399 176.282 174.900 -0.028 0.000 1.100 506 G CA 0.953 46.030 45.100 -0.038 0.000 0.739 506 G HN 0.487 nan 8.290 nan 0.000 0.577 507 V N -0.410 119.487 119.914 -0.029 0.000 3.565 507 V HA 0.081 4.201 4.120 -0.000 0.000 0.260 507 V C 2.582 178.666 176.094 -0.017 0.000 1.231 507 V CA 1.278 63.566 62.300 -0.020 0.000 1.100 507 V CB 0.751 32.562 31.823 -0.020 0.000 0.807 507 V HN 0.426 nan 8.190 nan 0.000 0.454 508 S N 0.036 115.722 115.700 -0.023 0.000 2.436 508 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 508 S C 2.044 176.632 174.600 -0.019 0.000 1.014 508 S CA 1.985 60.172 58.200 -0.022 0.000 0.950 508 S CB -0.110 63.073 63.200 -0.029 0.000 0.784 508 S HN 0.632 nan 8.310 nan 0.000 0.504 509 T N 1.726 116.267 114.554 -0.022 0.000 2.737 509 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 509 T C 2.230 176.926 174.700 -0.007 0.000 1.038 509 T CA 1.648 63.737 62.100 -0.019 0.000 1.144 509 T CB -0.585 68.270 68.868 -0.022 0.000 0.866 509 T HN 0.699 nan 8.240 nan 0.000 0.434 510 S N 1.298 116.995 115.700 -0.004 0.000 2.399 510 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 510 S C 2.143 176.751 174.600 0.013 0.000 1.022 510 S CA 0.904 59.107 58.200 0.005 0.000 0.983 510 S CB -0.868 62.333 63.200 0.002 0.000 0.803 510 S HN 0.290 nan 8.310 nan 0.000 0.480 511 V N 2.244 122.164 119.914 0.009 0.000 2.323 511 V HA 0.006 4.126 4.120 -0.000 0.000 0.244 511 V C 3.142 179.253 176.094 0.028 0.000 1.041 511 V CA 1.510 63.819 62.300 0.016 0.000 1.025 511 V CB -1.414 30.413 31.823 0.008 0.000 0.656 511 V HN 0.656 nan 8.190 nan 0.000 0.451 512 A N -0.069 122.761 122.820 0.017 0.000 1.873 512 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 512 A C 2.138 179.755 177.584 0.055 0.000 1.186 512 A CA 1.611 53.660 52.037 0.020 0.000 0.616 512 A CB -0.485 18.502 19.000 -0.022 0.000 0.823 512 A HN 0.500 nan 8.150 nan 0.000 0.442 513 L N -1.197 120.051 121.223 0.041 0.000 2.313 513 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 513 L C 2.351 179.281 176.870 0.099 0.000 1.119 513 L CA 0.372 55.253 54.840 0.069 0.000 0.809 513 L CB -0.290 41.788 42.059 0.032 0.000 0.933 513 L HN 0.393 nan 8.230 nan 0.000 0.449 514 L N -1.061 120.207 121.223 0.075 0.000 2.209 514 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 514 L C 2.370 179.291 176.870 0.085 0.000 1.094 514 L CA 1.398 56.278 54.840 0.068 0.000 0.790 514 L CB -0.182 41.903 42.059 0.043 0.000 0.932 514 L HN 0.176 nan 8.230 nan 0.000 0.447 515 C N -1.157 118.202 119.300 0.098 0.000 2.476 515 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 515 C C 2.545 177.620 174.990 0.142 0.000 1.274 515 C CA 0.671 59.751 59.018 0.103 0.000 1.713 515 C CB -0.996 26.800 27.740 0.092 0.000 2.039 515 C HN 0.624 nan 8.230 nan 0.000 0.484 516 F N 1.308 121.273 119.950 0.024 0.000 2.113 516 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 516 F C 2.294 178.149 175.800 0.091 0.000 1.103 516 F CA 1.654 59.672 58.000 0.030 0.000 1.248 516 F CB -0.457 38.539 39.000 -0.007 0.000 0.999 516 F HN -0.023 nan 8.300 nan 0.000 0.475 517 V N 0.864 120.920 119.914 0.237 0.000 2.287 517 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 517 V C 2.463 178.593 176.094 0.060 0.000 1.053 517 V CA 2.030 64.416 62.300 0.143 0.000 1.027 517 V CB -0.844 31.052 31.823 0.122 0.000 0.646 517 V HN 0.358 nan 8.190 nan 0.000 0.447 518 L N -1.367 119.890 121.223 0.056 0.000 2.187 518 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 518 L C 2.437 179.303 176.870 -0.007 0.000 1.100 518 L CA 1.922 56.776 54.840 0.022 0.000 0.765 518 L CB -0.698 41.378 42.059 0.029 0.000 0.904 518 L HN 0.423 nan 8.230 nan 0.000 0.437 519 Y N 0.763 120.982 120.300 -0.136 0.000 2.293 519 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 519 Y C 1.290 177.073 175.900 -0.196 0.000 1.137 519 Y CA 1.171 59.153 58.100 -0.196 0.000 1.202 519 Y CB 0.268 38.526 38.460 -0.336 0.000 0.990 519 Y HN 0.054 nan 8.280 nan 0.000 0.537 520 K N 0.000 120.367 120.400 -0.054 0.000 2.780 520 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 520 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 520 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 520 K HN 0.000 nan 8.250 nan 0.000 0.543