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 2oqh_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLKITDVDVW VVNLPLVNPF TSSFETKTGE TRTVVRVRTD SGVEGWGETX DATA SEQUENCE WGAPVAAIVR RXAPDLIGTS PFALEAFHRK QHXVPFFYGY LGYAAIAAVD DATA SEQUENCE VACWDAXGKA TGQSVTDLLG GAVRDEVPIT ALITRADAPG ATPADLPKAX DATA SEQUENCE AEHAVRVVEE GGFDAVKLKG TTDCAGDVAI LRAVREALPG VNLRVDPNAA DATA SEQUENCE WSVPDSVRAG IALEELDLEY LEDPCVGIEG XAQVKAKVRI PLCTNXCVVR DATA SEQUENCE FEDFAPAXRL NAVDVIHGDV YKWGGIAATK ALAAHCETFG LGXNLHSGGE DATA SEQUENCE LGIATAAHLA VVSSTPVLSR AIDSXYYLHA DDIIEPLHLE NGRLRVPSGP DATA SEQUENCE GLGVSVDEDK LRHYAGVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 L N 3.937 125.177 121.223 0.030 0.000 2.490 3 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 3 L C -0.524 176.369 176.870 0.038 0.000 1.201 3 L CA 1.134 56.005 54.840 0.051 0.000 0.869 3 L CB 0.279 42.407 42.059 0.116 0.000 1.123 3 L HN 0.198 nan 8.230 nan 0.000 0.484 4 K N 5.418 125.826 120.400 0.014 0.000 2.469 4 K HA 0.497 4.817 4.320 -0.000 0.000 0.254 4 K C -1.132 175.451 176.600 -0.027 0.000 0.939 4 K CA -0.798 55.486 56.287 -0.005 0.000 0.812 4 K CB 1.964 34.460 32.500 -0.007 0.000 1.301 4 K HN 0.487 nan 8.250 nan 0.000 0.433 5 I N 2.198 122.740 120.570 -0.048 0.000 2.471 5 I HA -0.012 4.158 4.170 -0.000 0.000 0.286 5 I C 1.392 177.471 176.117 -0.062 0.000 1.079 5 I CA 0.243 61.499 61.300 -0.073 0.000 1.398 5 I CB 1.054 38.991 38.000 -0.105 0.000 1.403 5 I HN 0.853 nan 8.210 nan 0.000 0.530 6 T N 0.087 114.602 114.554 -0.064 0.000 2.990 6 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 6 T C 0.336 174.997 174.700 -0.066 0.000 1.039 6 T CA -0.046 62.022 62.100 -0.054 0.000 1.036 6 T CB 0.381 69.225 68.868 -0.040 0.000 0.994 6 T HN 0.487 nan 8.240 nan 0.000 0.489 7 D N 0.343 120.690 120.400 -0.088 0.000 2.655 7 D HA 0.515 5.155 4.640 -0.000 0.000 0.229 7 D C -1.663 174.552 176.300 -0.141 0.000 1.229 7 D CA -0.431 53.505 54.000 -0.105 0.000 0.807 7 D CB 3.116 43.857 40.800 -0.099 0.000 1.514 7 D HN 0.028 nan 8.370 nan 0.000 0.444 8 V N 1.874 121.694 119.914 -0.157 0.000 2.462 8 V HA 0.261 4.381 4.120 -0.000 0.000 0.288 8 V C -0.899 175.056 176.094 -0.232 0.000 1.020 8 V CA -0.768 61.422 62.300 -0.184 0.000 0.857 8 V CB 1.913 33.644 31.823 -0.154 0.000 1.013 8 V HN 0.413 nan 8.190 nan 0.000 0.431 9 D N 3.319 123.528 120.400 -0.319 0.000 2.248 9 D HA 0.685 5.324 4.640 -0.000 0.000 0.246 9 D C -0.757 175.171 176.300 -0.620 0.000 1.027 9 D CA -0.284 53.393 54.000 -0.539 0.000 0.853 9 D CB 3.168 43.533 40.800 -0.724 0.000 1.243 9 D HN 0.281 nan 8.370 nan 0.000 0.462 10 V N 1.685 121.201 119.914 -0.664 0.000 2.735 10 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 10 V C -0.586 175.240 176.094 -0.447 0.000 1.061 10 V CA -0.884 61.187 62.300 -0.382 0.000 0.913 10 V CB 2.620 34.342 31.823 -0.169 0.000 1.005 10 V HN 0.476 nan 8.190 nan 0.000 0.428 11 W N 1.901 123.241 121.300 0.066 0.000 2.950 11 W HA 0.738 5.398 4.660 0.000 0.000 0.340 11 W C -1.288 175.269 176.519 0.063 0.000 1.139 11 W CA -0.722 56.667 57.345 0.072 0.000 1.188 11 W CB 2.304 31.829 29.460 0.110 0.000 1.426 11 W HN 0.282 nan 8.180 nan 0.000 0.531 12 V N 3.308 123.390 119.914 0.281 0.000 2.407 12 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 12 V C 0.013 176.199 176.094 0.154 0.000 1.018 12 V CA -0.786 61.617 62.300 0.171 0.000 0.842 12 V CB 1.125 33.014 31.823 0.109 0.000 0.996 12 V HN 0.345 nan 8.190 nan 0.000 0.426 13 V N 2.149 122.133 119.914 0.118 0.000 3.046 13 V HA 0.783 4.903 4.120 -0.000 0.000 0.316 13 V C -0.696 175.414 176.094 0.027 0.000 1.104 13 V CA -0.856 61.496 62.300 0.085 0.000 1.006 13 V CB 2.549 34.421 31.823 0.082 0.000 1.058 13 V HN 0.697 nan 8.190 nan 0.000 0.440 14 N N 2.136 120.848 118.700 0.021 0.000 2.483 14 N HA 0.692 5.432 4.740 -0.000 0.000 0.267 14 N C -1.100 174.344 175.510 -0.110 0.000 0.998 14 N CA -0.149 52.884 53.050 -0.028 0.000 0.918 14 N CB 1.362 39.849 38.487 0.001 0.000 1.215 14 N HN 0.772 nan 8.380 nan 0.000 0.500 15 L N 2.878 123.973 121.223 -0.213 0.000 2.331 15 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 15 L C -1.959 174.760 176.870 -0.251 0.000 1.022 15 L CA -1.916 52.681 54.840 -0.404 0.000 0.812 15 L CB 2.102 43.937 42.059 -0.373 0.000 1.257 15 L HN 0.277 nan 8.230 nan 0.000 0.435 16 P HA 0.279 nan 4.420 nan 0.000 0.278 16 P C -1.347 175.867 177.300 -0.143 0.000 1.238 16 P CA -0.228 62.788 63.100 -0.141 0.000 0.794 16 P CB 1.358 33.006 31.700 -0.086 0.000 0.955 17 L N 2.257 123.404 121.223 -0.127 0.000 2.408 17 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 17 L C -0.576 176.211 176.870 -0.137 0.000 0.986 17 L CA -1.087 53.669 54.840 -0.140 0.000 0.820 17 L CB 2.516 44.495 42.059 -0.133 0.000 1.303 17 L HN 0.104 nan 8.230 nan 0.000 0.411 18 V N 1.996 121.818 119.914 -0.154 0.000 2.569 18 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 18 V C -0.459 175.551 176.094 -0.139 0.000 1.044 18 V CA -0.752 61.460 62.300 -0.146 0.000 0.874 18 V CB 2.089 33.822 31.823 -0.151 0.000 1.002 18 V HN 0.691 nan 8.190 nan 0.000 0.424 19 N N 7.080 125.720 118.700 -0.101 0.000 2.406 19 N HA 0.270 5.010 4.740 -0.000 0.000 0.251 19 N C -1.336 174.103 175.510 -0.120 0.000 1.069 19 N CA -1.703 51.324 53.050 -0.039 0.000 0.947 19 N CB 1.995 40.503 38.487 0.035 0.000 1.111 19 N HN 0.384 nan 8.380 nan 0.000 0.497 20 P HA 0.006 nan 4.420 nan 0.000 0.237 20 P C -0.018 176.953 177.300 -0.549 0.000 1.178 20 P CA 0.714 63.506 63.100 -0.513 0.000 0.766 20 P CB -0.007 31.246 31.700 -0.745 0.000 0.876 21 F N -0.947 119.068 119.950 0.109 0.000 2.668 21 F HA 0.244 4.771 4.527 -0.000 0.000 0.301 21 F C 1.316 177.230 175.800 0.189 0.000 1.106 21 F CA -0.572 57.507 58.000 0.131 0.000 1.289 21 F CB -0.671 38.397 39.000 0.114 0.000 1.006 21 F HN -0.241 nan 8.300 nan 0.000 0.535 22 T N 0.348 115.021 114.554 0.199 0.000 2.916 22 T HA 0.130 4.480 4.350 -0.000 0.000 0.303 22 T C 1.259 176.027 174.700 0.113 0.000 1.025 22 T CA 0.377 62.552 62.100 0.125 0.000 1.142 22 T CB 0.686 69.569 68.868 0.024 0.000 0.947 22 T HN 0.332 nan 8.240 nan 0.000 0.544 23 S N 2.421 118.166 115.700 0.075 0.000 2.540 23 S HA 0.302 4.772 4.470 -0.000 0.000 0.218 23 S C 0.540 175.170 174.600 0.050 0.000 0.977 23 S CA -0.239 58.004 58.200 0.070 0.000 0.918 23 S CB -0.050 63.185 63.200 0.058 0.000 0.806 23 S HN 0.806 nan 8.310 nan 0.000 0.496 24 S N 0.395 116.120 115.700 0.042 0.000 2.697 24 S HA 0.722 5.192 4.470 -0.000 0.000 0.289 24 S C -0.835 173.820 174.600 0.091 0.000 1.149 24 S CA -0.932 57.308 58.200 0.067 0.000 0.850 24 S CB 0.522 63.747 63.200 0.042 0.000 1.151 24 S HN 0.171 nan 8.310 nan 0.000 0.491 25 F N 1.942 121.891 119.950 -0.001 0.000 2.538 25 F HA 0.375 4.902 4.527 -0.000 0.000 0.371 25 F C 0.540 176.336 175.800 -0.006 0.000 1.087 25 F CA -0.144 57.854 58.000 -0.004 0.000 1.250 25 F CB 0.342 39.339 39.000 -0.005 0.000 1.110 25 F HN 0.806 nan 8.300 nan 0.000 0.570 26 E N 4.880 124.482 120.200 -0.998 0.000 2.133 26 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 26 E C -0.413 175.509 176.600 -1.131 0.000 0.930 26 E CA -0.752 55.191 56.400 -0.761 0.000 0.770 26 E CB 0.868 30.318 29.700 -0.417 0.000 1.104 26 E HN 0.771 nan 8.360 nan 0.000 0.403 27 T N 1.863 116.043 114.554 -0.623 0.000 2.795 27 T HA 0.088 4.438 4.350 -0.000 0.000 0.314 27 T C 0.419 174.981 174.700 -0.231 0.000 1.069 27 T CA -0.553 61.360 62.100 -0.311 0.000 1.071 27 T CB 0.547 69.371 68.868 -0.073 0.000 0.988 27 T HN 0.388 nan 8.240 nan 0.000 0.543 28 K N 1.771 122.121 120.400 -0.083 0.000 2.466 28 K HA 0.152 4.472 4.320 -0.000 0.000 0.278 28 K C -0.113 176.440 176.600 -0.078 0.000 1.048 28 K CA 0.479 56.730 56.287 -0.059 0.000 1.088 28 K CB 0.010 32.510 32.500 -0.001 0.000 0.884 28 K HN 0.650 nan 8.250 nan 0.000 0.478 29 T N 1.007 115.505 114.554 -0.093 0.000 2.900 29 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 29 T C -0.156 174.491 174.700 -0.088 0.000 1.044 29 T CA -0.847 61.197 62.100 -0.094 0.000 0.995 29 T CB 2.050 70.850 68.868 -0.114 0.000 1.072 29 T HN 0.745 nan 8.240 nan 0.000 0.473 30 G N 0.901 109.648 108.800 -0.089 0.000 2.554 30 G HA2 0.730 4.689 3.960 -0.000 0.000 0.306 30 G HA3 0.730 4.689 3.960 -0.000 0.000 0.306 30 G C -2.014 172.824 174.900 -0.104 0.000 1.320 30 G CA -0.908 44.134 45.100 -0.097 0.000 0.800 30 G HN 0.867 nan 8.290 nan 0.000 0.481 31 E N -1.694 118.440 120.200 -0.110 0.000 2.449 31 E HA 0.682 5.032 4.350 -0.000 0.000 0.278 31 E C -1.464 175.074 176.600 -0.103 0.000 0.992 31 E CA -0.849 55.482 56.400 -0.115 0.000 0.807 31 E CB 1.814 31.446 29.700 -0.113 0.000 1.350 31 E HN 0.327 nan 8.360 nan 0.000 0.462 32 T N 1.319 115.809 114.554 -0.106 0.000 2.824 32 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 32 T C -0.585 174.096 174.700 -0.031 0.000 0.995 32 T CA -0.871 61.189 62.100 -0.067 0.000 1.009 32 T CB 0.803 69.628 68.868 -0.073 0.000 0.955 32 T HN 0.259 nan 8.240 nan 0.000 0.452 33 R N 1.347 121.848 120.500 0.001 0.000 2.867 33 R HA 0.636 4.976 4.340 -0.000 0.000 0.268 33 R C -0.875 175.469 176.300 0.073 0.000 1.014 33 R CA -0.829 55.288 56.100 0.028 0.000 0.946 33 R CB 1.700 31.993 30.300 -0.011 0.000 1.208 33 R HN 0.512 nan 8.270 nan 0.000 0.477 34 T N 0.947 115.554 114.554 0.089 0.000 2.779 34 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 34 T C -0.314 174.483 174.700 0.163 0.000 0.987 34 T CA -0.502 61.675 62.100 0.129 0.000 0.966 34 T CB 1.586 70.521 68.868 0.111 0.000 0.933 34 T HN 0.133 nan 8.240 nan 0.000 0.442 35 V N 4.048 124.118 119.914 0.261 0.000 2.459 35 V HA 0.606 4.726 4.120 -0.000 0.000 0.295 35 V C -0.255 176.108 176.094 0.447 0.000 1.029 35 V CA -0.684 61.834 62.300 0.363 0.000 0.874 35 V CB 1.854 33.927 31.823 0.417 0.000 0.985 35 V HN 0.682 nan 8.190 nan 0.000 0.438 36 V N 4.983 125.117 119.914 0.365 0.000 2.680 36 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 36 V C -0.210 175.953 176.094 0.115 0.000 1.052 36 V CA -0.837 61.587 62.300 0.206 0.000 0.908 36 V CB 2.110 33.987 31.823 0.089 0.000 1.001 36 V HN 0.897 nan 8.190 nan 0.000 0.431 37 R N 2.757 123.194 120.500 -0.105 0.000 2.513 37 R HA 0.745 5.085 4.340 -0.000 0.000 0.301 37 R C -1.942 174.141 176.300 -0.362 0.000 0.968 37 R CA -0.433 55.361 56.100 -0.510 0.000 0.872 37 R CB 2.051 31.860 30.300 -0.818 0.000 1.177 37 R HN 0.527 nan 8.270 nan 0.000 0.444 38 V N 5.505 125.206 119.914 -0.355 0.000 2.328 38 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 38 V C 0.078 176.032 176.094 -0.233 0.000 1.021 38 V CA -0.610 61.540 62.300 -0.250 0.000 0.838 38 V CB 1.152 32.849 31.823 -0.211 0.000 0.999 38 V HN 0.682 nan 8.190 nan 0.000 0.447 39 R N 3.389 123.777 120.500 -0.185 0.000 2.346 39 R HA 0.635 4.975 4.340 -0.000 0.000 0.311 39 R C 0.183 176.426 176.300 -0.096 0.000 0.983 39 R CA -0.217 55.804 56.100 -0.131 0.000 0.880 39 R CB 1.509 31.747 30.300 -0.103 0.000 1.100 39 R HN 0.845 nan 8.270 nan 0.000 0.453 40 T N -0.871 113.642 114.554 -0.069 0.000 2.922 40 T HA 0.177 4.527 4.350 -0.000 0.000 0.281 40 T C 0.551 175.236 174.700 -0.026 0.000 1.005 40 T CA -0.694 61.378 62.100 -0.047 0.000 0.982 40 T CB 1.315 70.161 68.868 -0.036 0.000 1.158 40 T HN 0.637 nan 8.240 nan 0.000 0.566 41 D N -0.549 119.842 120.400 -0.015 0.000 2.328 41 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 41 D C 1.609 177.911 176.300 0.003 0.000 1.066 41 D CA 0.330 54.327 54.000 -0.007 0.000 0.861 41 D CB -0.308 40.489 40.800 -0.006 0.000 0.912 41 D HN 0.511 nan 8.370 nan 0.000 0.521 42 S N -2.014 113.691 115.700 0.008 0.000 2.524 42 S HA 0.475 4.945 4.470 -0.000 0.000 0.215 42 S C 1.752 176.363 174.600 0.018 0.000 0.986 42 S CA 0.197 58.407 58.200 0.016 0.000 0.911 42 S CB 0.415 63.630 63.200 0.026 0.000 0.805 42 S HN 0.466 nan 8.310 nan 0.000 0.501 43 G N 0.767 109.575 108.800 0.013 0.000 2.339 43 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.209 43 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.209 43 G C 0.052 174.966 174.900 0.022 0.000 1.015 43 G CA -0.246 44.866 45.100 0.019 0.000 0.635 43 G HN 0.657 nan 8.290 nan 0.000 0.499 44 V N 2.404 122.330 119.914 0.020 0.000 2.617 44 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 44 V C 0.401 176.490 176.094 -0.008 0.000 1.040 44 V CA 0.828 63.141 62.300 0.020 0.000 1.149 44 V CB 1.024 32.858 31.823 0.017 0.000 0.914 44 V HN 0.454 nan 8.190 nan 0.000 0.487 45 E N 3.330 123.535 120.200 0.008 0.000 2.199 45 E HA 0.578 4.928 4.350 -0.000 0.000 0.265 45 E C 0.097 176.648 176.600 -0.082 0.000 0.882 45 E CA -0.484 55.871 56.400 -0.076 0.000 0.759 45 E CB 2.122 31.799 29.700 -0.039 0.000 1.148 45 E HN 0.792 nan 8.360 nan 0.000 0.412 46 G N 2.437 111.121 108.800 -0.193 0.000 2.371 46 G HA2 0.462 4.422 3.960 -0.000 0.000 0.326 46 G HA3 0.462 4.422 3.960 -0.000 0.000 0.326 46 G C -1.422 173.356 174.900 -0.203 0.000 1.127 46 G CA -0.495 44.552 45.100 -0.090 0.000 0.885 46 G HN 0.379 nan 8.290 nan 0.000 0.477 47 W N 0.263 121.600 121.300 0.061 0.000 2.736 47 W HA 0.661 5.321 4.660 0.000 0.000 0.335 47 W C 0.312 176.885 176.519 0.091 0.000 1.059 47 W CA -0.505 56.889 57.345 0.082 0.000 1.226 47 W CB 2.840 32.339 29.460 0.065 0.000 1.416 47 W HN 0.803 nan 8.180 nan 0.000 0.505 48 G N 1.188 110.201 108.800 0.355 0.000 2.612 48 G HA2 0.606 4.566 3.960 -0.000 0.000 0.298 48 G HA3 0.606 4.566 3.960 -0.000 0.000 0.298 48 G C -1.991 173.061 174.900 0.253 0.000 1.336 48 G CA -0.669 44.593 45.100 0.271 0.000 0.953 48 G HN 0.372 nan 8.290 nan 0.000 0.482 49 E N 0.073 120.381 120.200 0.181 0.000 2.275 49 E HA 0.607 4.957 4.350 -0.000 0.000 0.270 49 E C -1.297 175.261 176.600 -0.070 0.000 0.882 49 E CA -0.505 55.938 56.400 0.073 0.000 0.758 49 E CB 2.598 32.303 29.700 0.009 0.000 1.195 49 E HN 0.446 nan 8.360 nan 0.000 0.419 53 G N -0.320 108.611 108.800 0.218 0.000 2.667 53 G HA2 0.456 4.416 3.960 -0.000 0.000 0.209 53 G HA3 0.456 4.416 3.960 -0.000 0.000 0.209 53 G C 1.132 176.097 174.900 0.109 0.000 1.963 53 G CA 0.853 46.026 45.100 0.122 0.000 0.728 53 G HN 0.850 nan 8.290 nan 0.000 0.807 54 A N 1.588 124.458 122.820 0.084 0.000 1.896 54 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 54 A C 0.965 178.586 177.584 0.063 0.000 1.206 54 A CA 3.048 55.123 52.037 0.064 0.000 0.647 54 A CB -1.661 17.371 19.000 0.055 0.000 0.828 54 A HN 0.421 nan 8.150 nan 0.000 0.455 55 P HA -0.089 nan 4.420 nan 0.000 0.215 55 P C 1.604 178.906 177.300 0.002 0.000 1.157 55 P CA 1.681 64.824 63.100 0.072 0.000 0.863 55 P CB -0.303 31.476 31.700 0.133 0.000 0.787 56 V N 0.771 120.701 119.914 0.026 0.000 2.379 56 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 56 V C 2.915 178.996 176.094 -0.023 0.000 1.044 56 V CA 1.992 64.279 62.300 -0.021 0.000 1.036 56 V CB -1.702 30.136 31.823 0.024 0.000 0.664 56 V HN 0.098 nan 8.190 nan 0.000 0.453 57 A N 0.231 123.058 122.820 0.011 0.000 1.902 57 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 57 A C 2.440 180.002 177.584 -0.037 0.000 1.181 57 A CA 2.035 54.072 52.037 -0.001 0.000 0.623 57 A CB -0.782 18.229 19.000 0.018 0.000 0.818 57 A HN 0.558 nan 8.150 nan 0.000 0.443 58 A N -0.023 122.774 122.820 -0.038 0.000 1.940 58 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 58 A C 2.114 179.636 177.584 -0.104 0.000 1.176 58 A CA 1.596 53.602 52.037 -0.052 0.000 0.631 58 A CB -0.612 18.373 19.000 -0.024 0.000 0.814 58 A HN 0.521 nan 8.150 nan 0.000 0.446 59 I N -0.463 119.996 120.570 -0.184 0.000 2.202 59 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 59 I C 2.300 178.326 176.117 -0.151 0.000 1.091 59 I CA 1.104 62.224 61.300 -0.300 0.000 1.368 59 I CB -0.361 37.355 38.000 -0.473 0.000 1.058 59 I HN 0.149 nan 8.210 nan 0.000 0.410 60 V N 0.828 120.688 119.914 -0.091 0.000 2.407 60 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 60 V C 2.452 178.515 176.094 -0.051 0.000 1.055 60 V CA 1.779 64.054 62.300 -0.042 0.000 1.049 60 V CB -0.828 30.981 31.823 -0.023 0.000 0.662 60 V HN 0.375 nan 8.190 nan 0.000 0.455 61 R N -0.595 119.865 120.500 -0.065 0.000 2.189 61 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 61 R C 1.152 177.423 176.300 -0.049 0.000 1.092 61 R CA 0.437 56.497 56.100 -0.067 0.000 0.989 61 R CB -0.039 30.218 30.300 -0.071 0.000 0.876 61 R HN 0.404 nan 8.270 nan 0.000 0.457 65 P HA -0.132 nan 4.420 nan 0.000 0.217 65 P C 0.413 177.710 177.300 -0.004 0.000 1.148 65 P CA 1.676 64.765 63.100 -0.019 0.000 0.828 65 P CB -0.102 31.590 31.700 -0.013 0.000 0.783 66 D N -1.255 119.157 120.400 0.019 0.000 2.310 66 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 66 D C 1.674 177.998 176.300 0.039 0.000 0.965 66 D CA 0.930 54.957 54.000 0.045 0.000 0.879 66 D CB -0.084 40.770 40.800 0.089 0.000 0.921 66 D HN 0.265 nan 8.370 nan 0.000 0.510 67 L N 0.274 121.494 121.223 -0.005 0.000 2.463 67 L HA 0.072 4.412 4.340 -0.000 0.000 0.219 67 L C 0.741 177.574 176.870 -0.062 0.000 1.088 67 L CA -0.064 54.740 54.840 -0.060 0.000 0.849 67 L CB 0.427 42.394 42.059 -0.154 0.000 1.012 67 L HN -0.114 nan 8.230 nan 0.000 0.468 68 I N 1.842 122.382 120.570 -0.050 0.000 2.769 68 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 68 I C 1.383 177.481 176.117 -0.032 0.000 1.173 68 I CA 1.228 62.499 61.300 -0.047 0.000 1.389 68 I CB -0.600 37.375 38.000 -0.041 0.000 1.404 68 I HN 0.449 nan 8.210 nan 0.000 0.544 69 G N 4.499 113.279 108.800 -0.033 0.000 2.179 69 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 69 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 69 G C 0.343 175.234 174.900 -0.015 0.000 0.990 69 G CA 0.159 45.247 45.100 -0.020 0.000 0.646 69 G HN 0.789 nan 8.290 nan 0.000 0.517 70 T N -1.428 113.112 114.554 -0.024 0.000 2.927 70 T HA 0.715 5.064 4.350 -0.000 0.000 0.281 70 T C 0.382 175.070 174.700 -0.020 0.000 0.998 70 T CA 0.472 62.562 62.100 -0.015 0.000 1.019 70 T CB 1.968 70.826 68.868 -0.016 0.000 1.061 70 T HN 1.095 nan 8.240 nan 0.000 0.518 71 S N 1.649 117.353 115.700 0.006 0.000 2.537 71 S HA 0.368 4.838 4.470 -0.000 0.000 0.275 71 S C -1.295 173.296 174.600 -0.015 0.000 1.272 71 S CA -1.837 56.387 58.200 0.040 0.000 1.050 71 S CB 0.665 63.932 63.200 0.111 0.000 0.961 71 S HN 0.680 nan 8.310 nan 0.000 0.496 72 P HA -0.013 nan 4.420 nan 0.000 0.230 72 P C 0.780 177.878 177.300 -0.336 0.000 1.158 72 P CA 0.823 63.773 63.100 -0.252 0.000 0.769 72 P CB -0.071 31.436 31.700 -0.322 0.000 0.807 73 F N 0.929 120.781 119.950 -0.163 0.000 2.558 73 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 73 F C 1.999 177.714 175.800 -0.141 0.000 1.119 73 F CA 0.372 58.260 58.000 -0.186 0.000 1.451 73 F CB -0.688 38.233 39.000 -0.132 0.000 1.091 73 F HN -0.126 nan 8.300 nan 0.000 0.563 74 A N 0.648 123.512 122.820 0.074 0.000 3.074 74 A HA 0.260 4.580 4.320 -0.000 0.000 0.251 74 A C 1.515 179.155 177.584 0.094 0.000 1.695 74 A CA 0.024 52.105 52.037 0.073 0.000 1.343 74 A CB -1.251 17.790 19.000 0.069 0.000 1.078 74 A HN 0.440 nan 8.150 nan 0.000 0.644 75 L N -0.710 120.563 121.223 0.083 0.000 2.093 75 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 75 L C 2.394 179.471 176.870 0.344 0.000 1.085 75 L CA 0.920 55.897 54.840 0.228 0.000 0.755 75 L CB -0.311 41.863 42.059 0.192 0.000 0.904 75 L HN 0.460 nan 8.230 nan 0.000 0.435 76 E N 0.450 120.783 120.200 0.221 0.000 2.058 76 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 76 E C 2.290 178.987 176.600 0.161 0.000 0.997 76 E CA 1.579 58.089 56.400 0.183 0.000 0.801 76 E CB -0.174 29.589 29.700 0.106 0.000 0.746 76 E HN 0.488 nan 8.360 nan 0.000 0.450 77 A N 0.763 123.667 122.820 0.140 0.000 1.930 77 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 77 A C 2.023 179.692 177.584 0.141 0.000 1.175 77 A CA 1.071 53.176 52.037 0.113 0.000 0.627 77 A CB -0.678 18.379 19.000 0.095 0.000 0.815 77 A HN 0.283 nan 8.150 nan 0.000 0.443 78 F N 0.585 120.548 119.950 0.022 0.000 2.075 78 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 78 F C 2.374 178.150 175.800 -0.039 0.000 1.113 78 F CA 2.101 60.078 58.000 -0.039 0.000 1.218 78 F CB -0.649 38.284 39.000 -0.113 0.000 0.984 78 F HN 0.378 nan 8.300 nan 0.000 0.472 79 H N 0.378 119.324 119.070 -0.206 0.000 2.387 79 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 79 H C 2.320 177.563 175.328 -0.142 0.000 1.090 79 H CA 1.511 57.401 56.048 -0.264 0.000 1.332 79 H CB -0.029 29.726 29.762 -0.012 0.000 1.386 79 H HN 0.182 nan 8.280 nan 0.000 0.516 80 R N 1.023 121.546 120.500 0.039 0.000 2.115 80 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 80 R C 2.243 178.555 176.300 0.019 0.000 1.100 80 R CA 0.434 56.545 56.100 0.017 0.000 0.980 80 R CB -0.289 30.013 30.300 0.003 0.000 0.875 80 R HN 0.319 nan 8.270 nan 0.000 0.445 81 K N 0.495 120.878 120.400 -0.029 0.000 2.148 81 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 81 K C 1.205 177.779 176.600 -0.044 0.000 1.050 81 K CA 0.969 57.246 56.287 -0.017 0.000 0.942 81 K CB 0.319 32.824 32.500 0.008 0.000 0.724 81 K HN 0.038 nan 8.250 nan 0.000 0.446 82 Q N -0.366 119.331 119.800 -0.170 0.000 2.220 82 Q HA 0.005 4.345 4.340 -0.000 0.000 0.205 82 Q C 0.238 176.217 176.000 -0.034 0.000 0.865 82 Q CA 0.026 55.737 55.803 -0.153 0.000 0.960 82 Q CB 0.055 28.556 28.738 -0.395 0.000 1.097 82 Q HN 0.449 nan 8.270 nan 0.000 0.493 86 P HA -0.055 nan 4.420 nan 0.000 0.223 86 P C 1.538 178.675 177.300 -0.273 0.000 1.151 86 P CA 1.149 63.973 63.100 -0.460 0.000 0.787 86 P CB -0.006 30.965 31.700 -1.215 0.000 0.788 87 F N -0.801 118.927 119.950 -0.370 0.000 2.186 87 F HA -0.115 4.412 4.527 0.000 0.000 0.299 87 F C 1.573 177.045 175.800 -0.546 0.000 1.090 87 F CA 1.597 59.302 58.000 -0.491 0.000 1.307 87 F CB -0.408 38.177 39.000 -0.691 0.000 1.019 87 F HN -0.207 nan 8.300 nan 0.000 0.489 88 F N -2.006 117.837 119.950 -0.180 0.000 2.317 88 F HA 0.044 4.571 4.527 -0.000 0.000 0.290 88 F C 1.671 177.235 175.800 -0.393 0.000 1.075 88 F CA 0.753 58.541 58.000 -0.353 0.000 1.380 88 F CB -1.067 37.719 39.000 -0.357 0.000 1.093 88 F HN -0.173 nan 8.300 nan 0.000 0.524 89 Y N 0.227 120.545 120.300 0.030 0.000 2.482 89 Y HA 0.351 4.901 4.550 -0.000 0.000 0.270 89 Y C 1.823 177.674 175.900 -0.081 0.000 1.152 89 Y CA 0.102 58.184 58.100 -0.029 0.000 1.292 89 Y CB -0.606 37.839 38.460 -0.025 0.000 1.070 89 Y HN 0.141 nan 8.280 nan 0.000 0.528 90 G N 0.638 109.432 108.800 -0.010 0.000 2.574 90 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.286 90 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.286 90 G C 0.811 175.785 174.900 0.124 0.000 1.212 90 G CA 0.561 45.659 45.100 -0.003 0.000 0.979 90 G HN 0.227 nan 8.290 nan 0.000 0.557 91 Y N 1.260 121.573 120.300 0.022 0.000 2.114 91 Y HA -0.074 4.476 4.550 -0.000 0.000 0.282 91 Y C 3.023 178.914 175.900 -0.015 0.000 1.165 91 Y CA 2.579 60.707 58.100 0.047 0.000 1.148 91 Y CB -0.796 37.612 38.460 -0.085 0.000 0.972 91 Y HN 0.381 nan 8.280 nan 0.000 0.504 92 L N -1.018 120.193 121.223 -0.020 0.000 2.131 92 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 92 L C 2.680 179.531 176.870 -0.031 0.000 1.092 92 L CA 1.213 55.957 54.840 -0.160 0.000 0.759 92 L CB -1.290 40.644 42.059 -0.208 0.000 0.903 92 L HN 0.307 nan 8.230 nan 0.000 0.435 93 G N -0.832 107.981 108.800 0.020 0.000 2.421 93 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 93 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 93 G C 1.305 176.201 174.900 -0.006 0.000 1.171 93 G CA 0.510 45.588 45.100 -0.037 0.000 0.775 93 G HN 0.224 nan 8.290 nan 0.000 0.543 94 Y N 1.357 121.724 120.300 0.112 0.000 2.181 94 Y HA 0.039 4.589 4.550 -0.000 0.000 0.288 94 Y C 3.141 179.151 175.900 0.183 0.000 1.146 94 Y CA 0.692 58.874 58.100 0.137 0.000 1.164 94 Y CB -0.557 37.962 38.460 0.099 0.000 0.982 94 Y HN 0.266 nan 8.280 nan 0.000 0.515 95 A N -0.006 123.016 122.820 0.338 0.000 1.902 95 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 95 A C 2.477 180.191 177.584 0.217 0.000 1.181 95 A CA 1.966 54.167 52.037 0.274 0.000 0.623 95 A CB -1.264 17.791 19.000 0.092 0.000 0.818 95 A HN 0.399 nan 8.150 nan 0.000 0.443 96 A N -0.027 122.865 122.820 0.120 0.000 1.877 96 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 96 A C 2.121 179.803 177.584 0.163 0.000 1.186 96 A CA 1.542 53.633 52.037 0.090 0.000 0.620 96 A CB -0.649 18.341 19.000 -0.016 0.000 0.822 96 A HN 0.496 nan 8.150 nan 0.000 0.443 97 I N -0.164 120.520 120.570 0.190 0.000 2.286 97 I HA -0.294 3.875 4.170 -0.000 0.000 0.248 97 I C 2.916 179.242 176.117 0.349 0.000 1.115 97 I CA 1.013 62.480 61.300 0.277 0.000 1.392 97 I CB -0.326 37.803 38.000 0.214 0.000 1.065 97 I HN 0.372 nan 8.210 nan 0.000 0.418 98 A N 0.748 123.770 122.820 0.336 0.000 1.933 98 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 98 A C 2.555 180.329 177.584 0.317 0.000 1.175 98 A CA 1.742 53.973 52.037 0.323 0.000 0.628 98 A CB -0.687 18.488 19.000 0.291 0.000 0.814 98 A HN 0.432 nan 8.150 nan 0.000 0.444 99 A N -0.499 122.504 122.820 0.305 0.000 1.877 99 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 99 A C 2.229 179.923 177.584 0.182 0.000 1.186 99 A CA 1.810 54.001 52.037 0.256 0.000 0.620 99 A CB -0.950 18.166 19.000 0.194 0.000 0.822 99 A HN 0.386 nan 8.150 nan 0.000 0.443 100 V N 0.442 120.439 119.914 0.138 0.000 2.295 100 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 100 V C 2.296 178.396 176.094 0.010 0.000 1.049 100 V CA 2.511 64.812 62.300 0.001 0.000 1.024 100 V CB -0.924 30.839 31.823 -0.099 0.000 0.648 100 V HN 0.769 nan 8.190 nan 0.000 0.447 101 D N -0.037 120.471 120.400 0.180 0.000 2.106 101 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 101 D C 2.006 178.522 176.300 0.361 0.000 0.997 101 D CA 1.838 56.023 54.000 0.308 0.000 0.834 101 D CB -0.066 41.025 40.800 0.484 0.000 0.956 101 D HN 0.195 nan 8.370 nan 0.000 0.448 102 V N 0.606 120.700 119.914 0.300 0.000 2.343 102 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 102 V C 2.524 178.763 176.094 0.242 0.000 1.051 102 V CA 1.706 64.175 62.300 0.283 0.000 1.036 102 V CB -0.903 31.062 31.823 0.238 0.000 0.654 102 V HN 0.384 nan 8.190 nan 0.000 0.451 103 A N -0.971 121.947 122.820 0.163 0.000 1.908 103 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 103 A C 2.344 179.937 177.584 0.014 0.000 1.181 103 A CA 2.340 54.428 52.037 0.085 0.000 0.627 103 A CB -1.142 17.863 19.000 0.008 0.000 0.818 103 A HN 0.597 nan 8.150 nan 0.000 0.445 104 C N -3.046 116.232 119.300 -0.037 0.000 2.440 104 C HA -0.119 4.341 4.460 -0.000 0.000 0.278 104 C C 2.369 177.244 174.990 -0.191 0.000 1.295 104 C CA 0.433 59.344 59.018 -0.178 0.000 1.738 104 C CB -1.736 25.837 27.740 -0.278 0.000 1.987 104 C HN 0.828 nan 8.230 nan 0.000 0.492 105 W N 1.090 122.340 121.300 -0.082 0.000 2.388 105 W HA -0.079 4.581 4.660 -0.000 0.000 0.294 105 W C 2.241 178.723 176.519 -0.061 0.000 1.212 105 W CA 1.604 58.906 57.345 -0.072 0.000 1.271 105 W CB -0.518 28.939 29.460 -0.005 0.000 1.126 105 W HN 0.324 nan 8.180 nan 0.000 0.535 106 D N 0.159 120.682 120.400 0.205 0.000 2.097 106 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 106 D C 1.493 177.831 176.300 0.064 0.000 0.989 106 D CA 1.449 55.538 54.000 0.149 0.000 0.827 106 D CB -0.510 40.397 40.800 0.178 0.000 0.966 106 D HN -0.058 nan 8.370 nan 0.000 0.456 110 K N 0.979 121.417 120.400 0.064 0.000 2.062 110 K HA 0.240 4.560 4.320 -0.000 0.000 0.205 110 K C 2.758 179.401 176.600 0.071 0.000 1.051 110 K CA 1.208 57.535 56.287 0.067 0.000 0.941 110 K CB -0.076 32.464 32.500 0.067 0.000 0.719 110 K HN 0.275 nan 8.250 nan 0.000 0.440 111 A N 1.242 124.105 122.820 0.072 0.000 1.933 111 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 111 A C 2.147 179.818 177.584 0.145 0.000 1.175 111 A CA 2.089 54.196 52.037 0.116 0.000 0.628 111 A CB -0.788 18.316 19.000 0.173 0.000 0.814 111 A HN 0.459 nan 8.150 nan 0.000 0.444 112 T N -4.673 109.981 114.554 0.167 0.000 3.107 112 T HA 0.402 4.752 4.350 -0.000 0.000 0.249 112 T C 1.353 176.114 174.700 0.101 0.000 1.096 112 T CA 1.035 63.226 62.100 0.150 0.000 1.012 112 T CB 0.067 69.055 68.868 0.199 0.000 0.977 112 T HN 1.669 nan 8.240 nan 0.000 0.527 113 G N 1.296 110.149 108.800 0.089 0.000 2.153 113 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 113 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 113 G C -0.215 174.728 174.900 0.071 0.000 0.994 113 G CA 0.038 45.180 45.100 0.070 0.000 0.698 113 G HN 0.640 nan 8.290 nan 0.000 0.521 114 Q N 0.179 120.031 119.800 0.088 0.000 2.348 114 Q HA 0.637 4.977 4.340 -0.000 0.000 0.271 114 Q C 0.496 176.552 176.000 0.093 0.000 1.067 114 Q CA -0.012 55.844 55.803 0.088 0.000 0.839 114 Q CB 1.782 30.583 28.738 0.105 0.000 1.354 114 Q HN 0.722 nan 8.270 nan 0.000 0.447 115 S N -0.673 115.075 115.700 0.079 0.000 2.576 115 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 115 S C 1.243 175.901 174.600 0.097 0.000 1.339 115 S CA -0.633 57.611 58.200 0.074 0.000 1.039 115 S CB 0.696 63.926 63.200 0.050 0.000 0.902 115 S HN 0.383 nan 8.310 nan 0.000 0.516 116 V N 2.889 122.863 119.914 0.100 0.000 2.392 116 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 116 V C 2.728 178.848 176.094 0.044 0.000 1.059 116 V CA 2.467 64.837 62.300 0.117 0.000 1.051 116 V CB -1.689 30.179 31.823 0.074 0.000 0.658 116 V HN 1.051 nan 8.190 nan 0.000 0.455 117 T N -0.383 114.182 114.554 0.020 0.000 2.665 117 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 117 T C 1.649 176.362 174.700 0.022 0.000 1.035 117 T CA 1.837 63.937 62.100 -0.001 0.000 1.151 117 T CB -0.389 68.481 68.868 0.003 0.000 0.862 117 T HN 0.472 nan 8.240 nan 0.000 0.438 118 D N 0.749 121.179 120.400 0.050 0.000 2.269 118 D HA 0.049 4.689 4.640 -0.000 0.000 0.208 118 D C 1.696 178.054 176.300 0.097 0.000 0.963 118 D CA 0.510 54.548 54.000 0.063 0.000 0.864 118 D CB -0.100 40.739 40.800 0.064 0.000 0.936 118 D HN 0.360 nan 8.370 nan 0.000 0.505 119 L N -0.003 121.306 121.223 0.144 0.000 2.591 119 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 119 L C 1.390 178.394 176.870 0.224 0.000 1.133 119 L CA 0.156 55.141 54.840 0.243 0.000 0.880 119 L CB 0.260 42.567 42.059 0.413 0.000 1.033 119 L HN -0.082 nan 8.230 nan 0.000 0.450 120 L N -0.848 120.419 121.223 0.074 0.000 3.014 120 L HA 0.381 4.721 4.340 -0.000 0.000 0.263 120 L C 1.135 178.010 176.870 0.008 0.000 1.207 120 L CA 0.298 55.131 54.840 -0.013 0.000 1.017 120 L CB 0.535 42.504 42.059 -0.151 0.000 1.360 120 L HN 0.311 nan 8.230 nan 0.000 0.560 121 G N -0.729 108.094 108.800 0.038 0.000 2.192 121 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.193 121 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.193 121 G C 0.580 175.493 174.900 0.022 0.000 0.999 121 G CA -0.215 44.902 45.100 0.029 0.000 0.659 121 G HN 0.766 nan 8.290 nan 0.000 0.503 122 G N -0.628 108.185 108.800 0.022 0.000 2.781 122 G HA2 0.428 4.388 3.960 -0.000 0.000 0.683 122 G HA3 0.428 4.388 3.960 -0.000 0.000 0.683 122 G C 0.315 175.219 174.900 0.007 0.000 1.390 122 G CA 0.802 45.913 45.100 0.018 0.000 0.850 122 G HN 2.133 nan 8.290 nan 0.000 0.557 123 A N -0.646 122.178 122.820 0.007 0.000 2.388 123 A HA 0.758 5.078 4.320 -0.000 0.000 0.257 123 A C 1.581 179.167 177.584 0.002 0.000 1.095 123 A CA 0.773 52.811 52.037 0.002 0.000 0.791 123 A CB 1.048 20.050 19.000 0.003 0.000 1.029 123 A HN 2.358 nan 8.150 nan 0.000 0.489 124 V N -0.616 119.298 119.914 0.000 0.000 3.548 124 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 124 V C 0.309 176.404 176.094 0.002 0.000 1.446 124 V CA 0.559 62.860 62.300 0.001 0.000 1.023 124 V CB -1.113 30.710 31.823 -0.000 0.000 0.820 124 V HN 1.056 nan 8.190 nan 0.000 0.438 125 R N 0.371 120.872 120.500 0.002 0.000 2.663 125 R HA 0.553 4.893 4.340 -0.000 0.000 0.267 125 R C -1.155 175.148 176.300 0.004 0.000 1.038 125 R CA 0.128 56.231 56.100 0.004 0.000 0.886 125 R CB 1.121 31.425 30.300 0.007 0.000 1.249 125 R HN 0.142 nan 8.270 nan 0.000 0.463 126 D N -0.763 119.641 120.400 0.005 0.000 2.469 126 D HA 0.151 4.791 4.640 -0.000 0.000 0.213 126 D C -0.547 175.761 176.300 0.012 0.000 1.135 126 D CA -0.079 53.924 54.000 0.005 0.000 0.834 126 D CB 0.599 41.399 40.800 -0.001 0.000 1.009 126 D HN 0.373 nan 8.370 nan 0.000 0.507 127 E N 0.458 120.669 120.200 0.018 0.000 2.222 127 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 127 E C -0.982 175.637 176.600 0.030 0.000 0.884 127 E CA -0.924 55.494 56.400 0.030 0.000 0.764 127 E CB 2.963 32.682 29.700 0.032 0.000 1.169 127 E HN -0.107 nan 8.360 nan 0.000 0.413 128 V N 4.718 124.655 119.914 0.039 0.000 2.325 128 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 128 V C -2.342 173.786 176.094 0.058 0.000 1.016 128 V CA -2.030 60.296 62.300 0.042 0.000 0.818 128 V CB 1.548 33.394 31.823 0.037 0.000 1.019 128 V HN 0.413 nan 8.190 nan 0.000 0.434 129 P HA 0.314 nan 4.420 nan 0.000 0.268 129 P C -0.338 177.033 177.300 0.118 0.000 1.205 129 P CA 0.113 63.257 63.100 0.073 0.000 0.771 129 P CB 0.643 32.379 31.700 0.061 0.000 0.858 130 I N -1.665 119.010 120.570 0.175 0.000 3.023 130 I HA 0.671 4.841 4.170 -0.000 0.000 0.312 130 I C -0.659 175.665 176.117 0.344 0.000 1.056 130 I CA -0.787 60.669 61.300 0.260 0.000 1.033 130 I CB 2.302 40.509 38.000 0.346 0.000 1.233 130 I HN 0.055 nan 8.210 nan 0.000 0.462 131 T N 2.426 117.144 114.554 0.274 0.000 2.859 131 T HA 0.682 5.032 4.350 -0.000 0.000 0.281 131 T C -0.132 174.495 174.700 -0.121 0.000 1.005 131 T CA -0.495 61.679 62.100 0.123 0.000 1.025 131 T CB 1.555 70.473 68.868 0.083 0.000 0.977 131 T HN 0.806 nan 8.240 nan 0.000 0.458 132 A N 2.641 125.100 122.820 -0.602 0.000 2.301 132 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 132 A C -0.453 176.908 177.584 -0.371 0.000 1.185 132 A CA -0.600 50.808 52.037 -1.048 0.000 0.830 132 A CB 0.170 18.114 19.000 -1.760 0.000 1.112 132 A HN 0.719 nan 8.150 nan 0.000 0.508 133 L N 4.521 125.669 121.223 -0.125 0.000 2.289 133 L HA 0.753 5.093 4.340 -0.000 0.000 0.285 133 L C -0.332 176.541 176.870 0.005 0.000 1.049 133 L CA -0.313 54.523 54.840 -0.007 0.000 0.804 133 L CB 0.943 43.051 42.059 0.082 0.000 1.195 133 L HN 0.635 nan 8.230 nan 0.000 0.428 134 I N 1.915 122.490 120.570 0.009 0.000 2.569 134 I HA 0.843 5.013 4.170 -0.000 0.000 0.296 134 I C -0.517 175.630 176.117 0.050 0.000 1.028 134 I CA -0.311 61.023 61.300 0.056 0.000 1.082 134 I CB 2.166 40.203 38.000 0.063 0.000 1.264 134 I HN 0.723 nan 8.210 nan 0.000 0.429 135 T N 1.218 115.800 114.554 0.047 0.000 2.883 135 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 135 T C 0.700 175.405 174.700 0.010 0.000 1.117 135 T CA -0.950 61.168 62.100 0.030 0.000 1.006 135 T CB 2.205 71.090 68.868 0.027 0.000 1.191 135 T HN 0.748 nan 8.240 nan 0.000 0.508 136 R N 0.518 121.026 120.500 0.014 0.000 2.249 136 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 136 R C 2.340 178.628 176.300 -0.020 0.000 1.121 136 R CA 1.148 57.250 56.100 0.003 0.000 0.997 136 R CB -0.736 29.574 30.300 0.017 0.000 0.867 136 R HN 0.790 nan 8.270 nan 0.000 0.465 137 A N 1.298 124.105 122.820 -0.022 0.000 2.172 137 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 137 A C 1.092 178.627 177.584 -0.080 0.000 1.154 137 A CA 1.157 53.172 52.037 -0.036 0.000 0.701 137 A CB -0.066 18.920 19.000 -0.024 0.000 0.789 137 A HN 0.135 nan 8.150 nan 0.000 0.465 138 D N -0.354 119.970 120.400 -0.127 0.000 2.355 138 D HA 0.216 4.856 4.640 -0.000 0.000 0.218 138 D C 0.701 176.829 176.300 -0.288 0.000 1.004 138 D CA 1.101 54.911 54.000 -0.316 0.000 0.880 138 D CB 0.232 40.727 40.800 -0.509 0.000 0.911 138 D HN 0.392 nan 8.370 nan 0.000 0.528 139 A N 1.220 123.960 122.820 -0.133 0.000 3.365 139 A HA 0.276 4.596 4.320 -0.000 0.000 0.258 139 A C -1.530 176.030 177.584 -0.040 0.000 0.964 139 A CA -0.732 51.260 52.037 -0.075 0.000 0.988 139 A CB 0.678 19.653 19.000 -0.042 0.000 1.193 139 A HN -0.138 nan 8.150 nan 0.000 0.508 140 P HA -0.147 nan 4.420 nan 0.000 0.218 140 P C 1.105 178.402 177.300 -0.006 0.000 1.146 140 P CA 2.149 65.239 63.100 -0.018 0.000 0.813 140 P CB 0.173 31.864 31.700 -0.015 0.000 0.778 141 G N -1.275 107.523 108.800 -0.004 0.000 3.690 141 G HA2 0.461 4.421 3.960 -0.000 0.000 0.283 141 G HA3 0.461 4.421 3.960 -0.000 0.000 0.283 141 G C 0.282 175.184 174.900 0.003 0.000 1.057 141 G CA 0.161 45.262 45.100 0.002 0.000 0.821 141 G HN 0.482 nan 8.290 nan 0.000 0.526 142 A N 1.065 123.885 122.820 0.001 0.000 2.331 142 A HA 0.658 4.978 4.320 -0.000 0.000 0.283 142 A C 0.927 178.514 177.584 0.005 0.000 1.142 142 A CA 0.033 52.072 52.037 0.004 0.000 0.812 142 A CB 0.299 19.302 19.000 0.004 0.000 1.074 142 A HN 0.504 nan 8.150 nan 0.000 0.497 143 T N 0.713 115.270 114.554 0.006 0.000 2.766 143 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 143 T C -1.735 172.969 174.700 0.006 0.000 1.024 143 T CA -0.845 61.258 62.100 0.006 0.000 1.018 143 T CB 0.231 69.102 68.868 0.005 0.000 1.002 143 T HN 0.326 nan 8.240 nan 0.000 0.532 144 P HA -0.080 nan 4.420 nan 0.000 0.215 144 P C 1.723 179.026 177.300 0.006 0.000 1.157 144 P CA 1.787 64.890 63.100 0.006 0.000 0.874 144 P CB -0.383 31.320 31.700 0.004 0.000 0.790 145 A N -0.515 122.307 122.820 0.004 0.000 2.019 145 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 145 A C 1.792 179.379 177.584 0.006 0.000 1.164 145 A CA 1.940 53.979 52.037 0.004 0.000 0.644 145 A CB -1.095 17.907 19.000 0.003 0.000 0.805 145 A HN 0.133 nan 8.150 nan 0.000 0.449 146 D N -1.087 119.316 120.400 0.007 0.000 2.367 146 D HA 0.043 4.683 4.640 -0.000 0.000 0.207 146 D C 1.645 177.951 176.300 0.010 0.000 1.034 146 D CA 0.086 54.091 54.000 0.008 0.000 0.861 146 D CB 0.096 40.900 40.800 0.008 0.000 0.943 146 D HN 0.329 nan 8.370 nan 0.000 0.515 147 L N 1.781 123.010 121.223 0.010 0.000 2.012 147 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 147 L C -0.870 176.010 176.870 0.016 0.000 1.073 147 L CA 2.175 57.022 54.840 0.012 0.000 0.748 147 L CB -1.334 40.733 42.059 0.013 0.000 0.891 147 L HN -0.068 nan 8.230 nan 0.000 0.431 148 P HA -0.217 nan 4.420 nan 0.000 0.214 148 P C 1.563 178.874 177.300 0.019 0.000 1.163 148 P CA 1.652 64.763 63.100 0.018 0.000 0.883 148 P CB -0.060 31.648 31.700 0.014 0.000 0.788 149 K N -0.453 119.956 120.400 0.016 0.000 2.063 149 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 149 K C 1.123 177.738 176.600 0.024 0.000 1.048 149 K CA 0.806 57.103 56.287 0.017 0.000 0.928 149 K CB -0.559 31.949 32.500 0.014 0.000 0.713 149 K HN 0.050 nan 8.250 nan 0.000 0.442 153 E N 0.432 120.656 120.200 0.039 0.000 2.110 153 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 153 E C 1.569 178.201 176.600 0.053 0.000 0.988 153 E CA 1.844 58.267 56.400 0.038 0.000 0.804 153 E CB -0.467 29.260 29.700 0.045 0.000 0.745 153 E HN 0.831 nan 8.360 nan 0.000 0.458 154 H N 0.888 119.950 119.070 -0.014 0.000 2.326 154 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 154 H C 1.895 177.188 175.328 -0.058 0.000 1.081 154 H CA 1.998 58.033 56.048 -0.021 0.000 1.334 154 H CB -0.169 29.586 29.762 -0.012 0.000 1.385 154 H HN 0.123 nan 8.280 nan 0.000 0.504 155 A N 0.048 122.817 122.820 -0.085 0.000 1.908 155 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 155 A C 2.703 180.176 177.584 -0.185 0.000 1.181 155 A CA 1.871 53.806 52.037 -0.171 0.000 0.627 155 A CB -1.065 17.891 19.000 -0.073 0.000 0.818 155 A HN 0.346 nan 8.150 nan 0.000 0.445 156 V N -0.085 119.762 119.914 -0.112 0.000 2.343 156 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 156 V C 2.665 178.690 176.094 -0.115 0.000 1.051 156 V CA 2.371 64.618 62.300 -0.088 0.000 1.036 156 V CB -0.784 31.012 31.823 -0.045 0.000 0.654 156 V HN 0.710 nan 8.190 nan 0.000 0.451 157 R N -0.175 120.241 120.500 -0.139 0.000 2.081 157 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 157 R C 2.178 178.348 176.300 -0.217 0.000 1.131 157 R CA 1.746 57.769 56.100 -0.130 0.000 0.960 157 R CB -0.335 29.912 30.300 -0.088 0.000 0.856 157 R HN 0.377 nan 8.270 nan 0.000 0.436 158 V N 0.196 119.854 119.914 -0.427 0.000 2.343 158 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 158 V C 2.334 178.231 176.094 -0.327 0.000 1.051 158 V CA 1.638 63.545 62.300 -0.655 0.000 1.036 158 V CB -0.183 31.118 31.823 -0.870 0.000 0.654 158 V HN 0.209 nan 8.190 nan 0.000 0.451 159 V N -0.096 119.708 119.914 -0.183 0.000 2.358 159 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 159 V C 2.403 178.470 176.094 -0.044 0.000 1.047 159 V CA 2.000 64.281 62.300 -0.032 0.000 1.035 159 V CB -0.646 31.148 31.823 -0.048 0.000 0.658 159 V HN 0.619 nan 8.190 nan 0.000 0.452 160 E N -0.162 120.000 120.200 -0.064 0.000 2.072 160 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 160 E C 2.231 178.809 176.600 -0.037 0.000 0.985 160 E CA 1.334 57.707 56.400 -0.045 0.000 0.801 160 E CB -0.084 29.595 29.700 -0.035 0.000 0.750 160 E HN 0.674 nan 8.360 nan 0.000 0.452 161 E N -0.091 120.093 120.200 -0.026 0.000 2.046 161 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 161 E C 2.038 178.663 176.600 0.040 0.000 0.982 161 E CA 0.902 57.330 56.400 0.046 0.000 0.800 161 E CB -0.008 29.788 29.700 0.162 0.000 0.756 161 E HN 0.252 nan 8.360 nan 0.000 0.449 162 G N -0.536 108.240 108.800 -0.039 0.000 2.880 162 G HA2 0.114 4.074 3.960 -0.000 0.000 0.209 162 G HA3 0.114 4.074 3.960 -0.000 0.000 0.209 162 G C 1.051 175.596 174.900 -0.592 0.000 1.157 162 G CA 0.253 45.175 45.100 -0.298 0.000 0.779 162 G HN 0.397 nan 8.290 nan 0.000 0.539 163 G N -0.247 108.374 108.800 -0.299 0.000 2.225 163 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 163 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 163 G C 0.191 174.940 174.900 -0.251 0.000 1.024 163 G CA -0.081 44.881 45.100 -0.229 0.000 0.784 163 G HN 0.299 nan 8.290 nan 0.000 0.507 164 F N 0.266 120.146 119.950 -0.118 0.000 2.563 164 F HA 0.301 4.828 4.527 -0.000 0.000 0.363 164 F C 1.475 177.228 175.800 -0.078 0.000 1.123 164 F CA 0.174 58.109 58.000 -0.108 0.000 1.307 164 F CB 0.605 39.500 39.000 -0.174 0.000 1.115 164 F HN -0.032 nan 8.300 nan 0.000 0.592 165 D N 1.106 121.588 120.400 0.136 0.000 2.305 165 D HA 0.223 4.863 4.640 -0.000 0.000 0.206 165 D C 0.382 176.710 176.300 0.046 0.000 0.974 165 D CA 0.652 54.690 54.000 0.064 0.000 0.871 165 D CB 0.295 41.125 40.800 0.049 0.000 0.947 165 D HN 0.466 nan 8.370 nan 0.000 0.516 166 A N -0.521 122.338 122.820 0.064 0.000 2.594 166 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 166 A C -1.330 176.224 177.584 -0.051 0.000 1.105 166 A CA -0.538 51.495 52.037 -0.007 0.000 0.694 166 A CB 1.721 20.709 19.000 -0.020 0.000 1.291 166 A HN -0.119 nan 8.150 nan 0.000 0.410 167 V N 0.727 120.587 119.914 -0.090 0.000 2.841 167 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 167 V C -0.448 175.589 176.094 -0.095 0.000 1.090 167 V CA -0.651 61.572 62.300 -0.127 0.000 0.930 167 V CB 2.071 33.819 31.823 -0.125 0.000 1.014 167 V HN 0.948 nan 8.190 nan 0.000 0.425 168 K N 3.358 123.713 120.400 -0.075 0.000 2.426 168 K HA 0.689 5.009 4.320 -0.000 0.000 0.254 168 K C -1.626 174.971 176.600 -0.005 0.000 0.936 168 K CA -0.708 55.562 56.287 -0.027 0.000 0.801 168 K CB 1.985 34.498 32.500 0.021 0.000 1.139 168 K HN 0.543 nan 8.250 nan 0.000 0.424 169 L N 3.797 125.025 121.223 0.009 0.000 2.312 169 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 169 L C -0.514 176.378 176.870 0.036 0.000 1.070 169 L CA 0.060 54.916 54.840 0.028 0.000 0.805 169 L CB 1.042 43.127 42.059 0.042 0.000 1.174 169 L HN 0.615 nan 8.230 nan 0.000 0.434 170 K N 4.253 124.677 120.400 0.040 0.000 2.284 170 K HA 0.450 4.770 4.320 -0.000 0.000 0.287 170 K C 0.136 176.762 176.600 0.042 0.000 1.081 170 K CA -0.259 56.050 56.287 0.036 0.000 0.910 170 K CB 0.293 32.817 32.500 0.040 0.000 1.088 170 K HN 0.894 nan 8.250 nan 0.000 0.478 171 G N 2.224 111.034 108.800 0.016 0.000 2.634 171 G HA2 0.265 4.225 3.960 -0.000 0.000 0.255 171 G HA3 0.265 4.225 3.960 -0.000 0.000 0.255 171 G C -0.193 174.759 174.900 0.086 0.000 1.205 171 G CA -0.172 44.966 45.100 0.063 0.000 0.884 171 G HN 0.749 nan 8.290 nan 0.000 0.549 172 T N -4.464 110.217 114.554 0.212 0.000 2.696 172 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 172 T C 1.480 176.371 174.700 0.318 0.000 1.095 172 T CA 0.461 62.674 62.100 0.187 0.000 1.026 172 T CB 1.013 69.962 68.868 0.136 0.000 1.390 172 T HN 0.794 nan 8.240 nan 0.000 0.513 173 T N -1.977 112.707 114.554 0.217 0.000 3.007 173 T HA 0.007 4.357 4.350 -0.000 0.000 0.270 173 T C 0.659 175.448 174.700 0.149 0.000 1.107 173 T CA 1.241 63.472 62.100 0.219 0.000 1.118 173 T CB -0.694 68.249 68.868 0.126 0.000 0.889 173 T HN 0.695 nan 8.240 nan 0.000 0.506 174 D N 0.604 121.079 120.400 0.124 0.000 2.508 174 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 174 D C 1.023 177.327 176.300 0.007 0.000 1.171 174 D CA -0.700 53.327 54.000 0.045 0.000 1.006 174 D CB -0.511 40.315 40.800 0.045 0.000 1.073 174 D HN 0.296 nan 8.370 nan 0.000 0.513 175 C N 2.684 121.882 119.300 -0.170 0.000 2.393 175 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 175 C C 2.764 177.587 174.990 -0.278 0.000 1.215 175 C CA 0.992 59.723 59.018 -0.478 0.000 1.743 175 C CB -1.200 26.049 27.740 -0.818 0.000 2.044 175 C HN 0.759 nan 8.230 nan 0.000 0.464 176 A N 0.971 123.678 122.820 -0.187 0.000 1.883 176 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 176 A C 2.438 179.988 177.584 -0.057 0.000 1.186 176 A CA 2.268 54.235 52.037 -0.117 0.000 0.624 176 A CB -1.351 17.597 19.000 -0.086 0.000 0.822 176 A HN 0.586 nan 8.150 nan 0.000 0.444 177 G N -0.391 108.392 108.800 -0.027 0.000 2.422 177 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 177 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 177 G C 1.127 176.049 174.900 0.036 0.000 1.146 177 G CA 1.217 46.322 45.100 0.008 0.000 0.769 177 G HN 0.470 nan 8.290 nan 0.000 0.547 178 D N 0.341 120.781 120.400 0.067 0.000 2.097 178 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 178 D C 2.801 179.161 176.300 0.099 0.000 0.989 178 D CA 0.788 54.871 54.000 0.138 0.000 0.827 178 D CB -0.543 40.450 40.800 0.321 0.000 0.966 178 D HN 0.195 nan 8.370 nan 0.000 0.456 179 V N 1.576 121.514 119.914 0.041 0.000 2.287 179 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 179 V C 2.557 178.662 176.094 0.019 0.000 1.053 179 V CA 1.864 64.177 62.300 0.021 0.000 1.027 179 V CB -0.871 30.928 31.823 -0.040 0.000 0.646 179 V HN 0.187 nan 8.190 nan 0.000 0.447 180 A N -0.186 122.639 122.820 0.008 0.000 1.933 180 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 180 A C 2.187 179.783 177.584 0.019 0.000 1.175 180 A CA 1.962 54.003 52.037 0.008 0.000 0.628 180 A CB -0.536 18.466 19.000 0.002 0.000 0.814 180 A HN 0.523 nan 8.150 nan 0.000 0.444 181 I N -0.581 120.008 120.570 0.031 0.000 2.202 181 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 181 I C 2.382 178.519 176.117 0.033 0.000 1.091 181 I CA 1.073 62.393 61.300 0.034 0.000 1.368 181 I CB -0.335 37.693 38.000 0.046 0.000 1.058 181 I HN 0.281 nan 8.210 nan 0.000 0.410 182 L N 0.188 121.436 121.223 0.043 0.000 2.046 182 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 182 L C 2.778 179.662 176.870 0.023 0.000 1.077 182 L CA 1.403 56.265 54.840 0.037 0.000 0.747 182 L CB -0.529 41.564 42.059 0.056 0.000 0.896 182 L HN 0.162 nan 8.230 nan 0.000 0.432 183 R N -0.327 120.185 120.500 0.020 0.000 2.083 183 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 183 R C 2.419 178.724 176.300 0.009 0.000 1.137 183 R CA 1.513 57.620 56.100 0.012 0.000 0.951 183 R CB -0.522 29.783 30.300 0.008 0.000 0.851 183 R HN 0.383 nan 8.270 nan 0.000 0.434 184 A N 0.435 123.262 122.820 0.011 0.000 1.902 184 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 184 A C 2.345 179.933 177.584 0.006 0.000 1.181 184 A CA 1.356 53.398 52.037 0.009 0.000 0.623 184 A CB -0.502 18.505 19.000 0.012 0.000 0.818 184 A HN 0.127 nan 8.150 nan 0.000 0.443 185 V N 0.285 120.204 119.914 0.007 0.000 2.295 185 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 185 V C 2.698 178.788 176.094 -0.007 0.000 1.049 185 V CA 2.405 64.705 62.300 -0.001 0.000 1.024 185 V CB -0.832 30.990 31.823 -0.002 0.000 0.648 185 V HN 0.680 nan 8.190 nan 0.000 0.447 186 R N 0.866 121.364 120.500 -0.004 0.000 2.081 186 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 186 R C 2.205 178.501 176.300 -0.006 0.000 1.131 186 R CA 2.206 58.301 56.100 -0.007 0.000 0.960 186 R CB -0.751 29.547 30.300 -0.002 0.000 0.856 186 R HN 0.637 nan 8.270 nan 0.000 0.436 187 E N -0.773 119.426 120.200 -0.003 0.000 2.110 187 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 187 E C 1.564 178.161 176.600 -0.005 0.000 0.988 187 E CA 1.248 57.647 56.400 -0.003 0.000 0.804 187 E CB -0.139 29.561 29.700 -0.000 0.000 0.745 187 E HN 0.489 nan 8.360 nan 0.000 0.458 188 A N 0.347 123.163 122.820 -0.006 0.000 1.970 188 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 188 A C 1.227 178.802 177.584 -0.014 0.000 1.170 188 A CA 0.506 52.538 52.037 -0.009 0.000 0.645 188 A CB 0.184 19.180 19.000 -0.008 0.000 0.816 188 A HN 0.214 nan 8.150 nan 0.000 0.447 189 L N 0.594 121.807 121.223 -0.017 0.000 2.495 189 L HA 0.260 4.600 4.340 -0.000 0.000 0.248 189 L C -1.825 175.035 176.870 -0.017 0.000 1.229 189 L CA -1.405 53.422 54.840 -0.021 0.000 0.942 189 L CB 1.788 43.830 42.059 -0.030 0.000 1.242 189 L HN 0.134 nan 8.230 nan 0.000 0.484 190 P HA -0.111 nan 4.420 nan 0.000 0.220 190 P C 1.207 178.500 177.300 -0.012 0.000 1.148 190 P CA 1.095 64.188 63.100 -0.011 0.000 0.803 190 P CB 0.485 32.180 31.700 -0.008 0.000 0.782 191 G N -0.218 108.574 108.800 -0.013 0.000 2.887 191 G HA2 0.064 4.024 3.960 -0.000 0.000 0.211 191 G HA3 0.064 4.024 3.960 -0.000 0.000 0.211 191 G C 0.442 175.332 174.900 -0.016 0.000 1.152 191 G CA 0.011 45.103 45.100 -0.013 0.000 0.769 191 G HN 0.267 nan 8.290 nan 0.000 0.541 192 V N 1.148 121.049 119.914 -0.021 0.000 2.775 192 V HA 0.208 4.328 4.120 -0.000 0.000 0.299 192 V C -0.120 175.952 176.094 -0.036 0.000 1.062 192 V CA -0.808 61.477 62.300 -0.025 0.000 1.063 192 V CB 0.819 32.624 31.823 -0.030 0.000 0.994 192 V HN 0.339 nan 8.190 nan 0.000 0.483 193 N N 4.723 123.397 118.700 -0.042 0.000 2.431 193 N HA 0.273 5.013 4.740 -0.000 0.000 0.265 193 N C -0.858 174.593 175.510 -0.098 0.000 1.184 193 N CA -0.426 52.581 53.050 -0.071 0.000 0.943 193 N CB 0.793 39.235 38.487 -0.074 0.000 1.080 193 N HN 0.446 nan 8.380 nan 0.000 0.477 194 L N 3.332 124.492 121.223 -0.106 0.000 2.334 194 L HA 0.534 4.874 4.340 -0.000 0.000 0.276 194 L C -0.617 176.161 176.870 -0.154 0.000 1.014 194 L CA -0.391 54.387 54.840 -0.105 0.000 0.815 194 L CB 1.295 43.319 42.059 -0.059 0.000 1.268 194 L HN 0.503 nan 8.230 nan 0.000 0.428 195 R N 2.758 123.171 120.500 -0.144 0.000 2.799 195 R HA 0.855 5.195 4.340 -0.000 0.000 0.270 195 R C -1.803 174.478 176.300 -0.032 0.000 1.010 195 R CA -1.012 54.998 56.100 -0.151 0.000 0.916 195 R CB 2.326 32.450 30.300 -0.294 0.000 1.228 195 R HN 0.401 nan 8.270 nan 0.000 0.469 196 V N 0.793 120.718 119.914 0.018 0.000 2.760 196 V HA 0.445 4.565 4.120 -0.000 0.000 0.309 196 V C -1.813 174.277 176.094 -0.007 0.000 1.077 196 V CA -0.474 61.842 62.300 0.027 0.000 0.910 196 V CB 2.141 34.006 31.823 0.070 0.000 1.008 196 V HN 0.830 nan 8.190 nan 0.000 0.424 197 D N 6.644 127.024 120.400 -0.033 0.000 2.389 197 D HA 0.565 5.205 4.640 -0.000 0.000 0.256 197 D C -2.361 173.838 176.300 -0.168 0.000 1.239 197 D CA -1.884 52.070 54.000 -0.076 0.000 0.925 197 D CB 2.547 43.370 40.800 0.039 0.000 1.145 197 D HN 0.299 nan 8.370 nan 0.000 0.542 198 P HA 0.098 nan 4.420 nan 0.000 0.245 198 P C -0.495 176.632 177.300 -0.289 0.000 1.212 198 P CA -0.057 62.743 63.100 -0.501 0.000 0.774 198 P CB 0.063 30.948 31.700 -1.358 0.000 0.999 199 N N -0.083 118.504 118.700 -0.190 0.000 2.714 199 N HA -0.250 4.490 4.740 -0.000 0.000 0.252 199 N C 0.379 175.826 175.510 -0.105 0.000 1.014 199 N CA 1.111 54.102 53.050 -0.099 0.000 0.735 199 N CB -1.449 37.019 38.487 -0.032 0.000 0.924 199 N HN 0.289 nan 8.380 nan 0.000 0.540 200 A N -2.339 120.388 122.820 -0.156 0.000 2.847 200 A HA -0.246 4.074 4.320 -0.000 0.000 0.263 200 A C 1.669 179.216 177.584 -0.062 0.000 1.391 200 A CA 2.042 54.016 52.037 -0.105 0.000 0.866 200 A CB -1.824 17.143 19.000 -0.055 0.000 1.057 200 A HN 1.170 nan 8.150 nan 0.000 0.673 201 A N -1.428 121.327 122.820 -0.109 0.000 2.067 201 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 201 A C 0.684 178.400 177.584 0.221 0.000 1.156 201 A CA 0.943 52.998 52.037 0.030 0.000 0.683 201 A CB -0.181 18.843 19.000 0.039 0.000 0.808 201 A HN 0.982 nan 8.150 nan 0.000 0.455 202 W N 0.922 122.231 121.300 0.015 0.000 2.381 202 W HA 0.527 5.187 4.660 -0.000 0.000 0.329 202 W C 0.755 177.279 176.519 0.008 0.000 1.157 202 W CA -1.178 56.174 57.345 0.012 0.000 1.240 202 W CB 0.139 29.606 29.460 0.012 0.000 1.199 202 W HN 0.259 nan 8.180 nan 0.000 0.579 203 S N 0.169 116.006 115.700 0.228 0.000 2.608 203 S HA 0.191 4.661 4.470 -0.000 0.000 0.261 203 S C 0.779 175.459 174.600 0.133 0.000 1.314 203 S CA -0.605 57.672 58.200 0.129 0.000 0.992 203 S CB 0.946 64.190 63.200 0.074 0.000 0.935 203 S HN 0.257 nan 8.310 nan 0.000 0.564 204 V N 1.875 121.841 119.914 0.086 0.000 2.358 204 V HA -0.041 4.079 4.120 -0.000 0.000 0.246 204 V C -0.717 175.414 176.094 0.062 0.000 1.047 204 V CA 1.618 63.965 62.300 0.077 0.000 1.035 204 V CB -1.971 29.881 31.823 0.047 0.000 0.658 204 V HN 0.714 nan 8.190 nan 0.000 0.452 205 P HA -0.119 nan 4.420 nan 0.000 0.215 205 P C 1.198 178.496 177.300 -0.003 0.000 1.153 205 P CA 1.434 64.542 63.100 0.014 0.000 0.853 205 P CB -0.036 31.667 31.700 0.005 0.000 0.788 206 D N -1.379 119.015 120.400 -0.009 0.000 2.224 206 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 206 D C 1.932 178.170 176.300 -0.102 0.000 0.965 206 D CA 0.984 54.928 54.000 -0.093 0.000 0.852 206 D CB -0.299 40.419 40.800 -0.137 0.000 0.947 206 D HN 0.099 nan 8.370 nan 0.000 0.494 207 S N -0.113 115.642 115.700 0.092 0.000 2.387 207 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 207 S C 2.302 176.978 174.600 0.127 0.000 1.026 207 S CA 0.322 58.678 58.200 0.260 0.000 0.972 207 S CB 0.079 63.471 63.200 0.321 0.000 0.814 207 S HN 0.083 nan 8.310 nan 0.000 0.477 208 V N 2.066 122.017 119.914 0.063 0.000 2.307 208 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 208 V C 2.438 178.533 176.094 0.002 0.000 1.045 208 V CA 1.593 63.915 62.300 0.036 0.000 1.024 208 V CB -0.582 31.255 31.823 0.023 0.000 0.651 208 V HN 0.363 nan 8.190 nan 0.000 0.449 209 R N 0.256 120.735 120.500 -0.035 0.000 2.070 209 R HA -0.140 4.200 4.340 -0.000 0.000 0.233 209 R C 2.479 178.726 176.300 -0.088 0.000 1.137 209 R CA 1.606 57.668 56.100 -0.063 0.000 0.945 209 R CB -0.714 29.532 30.300 -0.089 0.000 0.845 209 R HN 0.526 nan 8.270 nan 0.000 0.430 210 A N 0.861 123.584 122.820 -0.161 0.000 1.877 210 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 210 A C 2.441 180.005 177.584 -0.033 0.000 1.186 210 A CA 1.845 53.756 52.037 -0.210 0.000 0.620 210 A CB -1.365 17.275 19.000 -0.600 0.000 0.822 210 A HN 0.486 nan 8.150 nan 0.000 0.443 211 G N 0.128 108.960 108.800 0.053 0.000 2.476 211 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 211 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 211 G C 1.532 176.462 174.900 0.050 0.000 1.164 211 G CA 1.247 46.406 45.100 0.099 0.000 0.768 211 G HN 0.493 nan 8.290 nan 0.000 0.560 212 I N 1.416 122.000 120.570 0.023 0.000 2.208 212 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 212 I C 3.267 179.387 176.117 0.006 0.000 1.097 212 I CA 1.075 62.382 61.300 0.012 0.000 1.363 212 I CB -0.220 37.780 38.000 0.000 0.000 1.051 212 I HN 0.260 nan 8.210 nan 0.000 0.413 213 A N 0.507 123.323 122.820 -0.006 0.000 1.969 213 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 213 A C 2.212 179.801 177.584 0.007 0.000 1.169 213 A CA 1.212 53.243 52.037 -0.010 0.000 0.635 213 A CB -0.619 18.361 19.000 -0.033 0.000 0.810 213 A HN 0.427 nan 8.150 nan 0.000 0.445 214 L N -0.649 120.590 121.223 0.026 0.000 2.492 214 L HA -0.047 4.293 4.340 -0.000 0.000 0.223 214 L C 2.124 179.016 176.870 0.037 0.000 1.132 214 L CA 0.401 55.267 54.840 0.043 0.000 0.850 214 L CB -0.387 41.722 42.059 0.082 0.000 0.966 214 L HN 0.463 nan 8.230 nan 0.000 0.454 215 E N 0.868 121.087 120.200 0.032 0.000 2.118 215 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 215 E C 1.798 178.409 176.600 0.019 0.000 0.992 215 E CA 1.598 58.014 56.400 0.027 0.000 0.804 215 E CB -0.122 29.592 29.700 0.023 0.000 0.741 215 E HN 0.637 nan 8.360 nan 0.000 0.458 216 E N 1.276 121.484 120.200 0.015 0.000 2.401 216 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 216 E C 1.733 178.339 176.600 0.009 0.000 1.023 216 E CA 0.735 57.141 56.400 0.010 0.000 0.859 216 E CB -0.198 29.506 29.700 0.007 0.000 0.780 216 E HN 0.315 nan 8.360 nan 0.000 0.523 217 L N 0.656 121.886 121.223 0.013 0.000 2.567 217 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 217 L C 0.269 177.142 176.870 0.005 0.000 1.119 217 L CA 0.120 54.966 54.840 0.009 0.000 0.871 217 L CB -0.480 41.587 42.059 0.014 0.000 1.036 217 L HN 0.104 nan 8.230 nan 0.000 0.459 218 D N 1.727 122.133 120.400 0.009 0.000 2.803 218 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 218 D C -0.128 176.171 176.300 -0.002 0.000 1.182 218 D CA 0.412 54.416 54.000 0.007 0.000 0.726 218 D CB -0.820 39.982 40.800 0.003 0.000 0.987 218 D HN 0.171 nan 8.370 nan 0.000 0.412 219 L N 0.747 121.971 121.223 0.001 0.000 2.439 219 L HA 0.158 4.498 4.340 -0.000 0.000 0.269 219 L C 2.080 178.927 176.870 -0.039 0.000 1.179 219 L CA -0.188 54.638 54.840 -0.024 0.000 0.828 219 L CB 0.543 42.599 42.059 -0.004 0.000 1.106 219 L HN 0.258 nan 8.230 nan 0.000 0.467 220 E N 1.715 121.843 120.200 -0.121 0.000 2.085 220 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 220 E C -0.820 175.762 176.600 -0.030 0.000 0.994 220 E CA 1.406 57.721 56.400 -0.140 0.000 0.801 220 E CB 0.291 29.798 29.700 -0.321 0.000 0.743 220 E HN 0.557 nan 8.360 nan 0.000 0.453 221 Y N -2.763 117.531 120.300 -0.011 0.000 2.687 221 Y HA 0.415 4.965 4.550 0.000 0.000 0.338 221 Y C -1.681 174.207 175.900 -0.020 0.000 1.189 221 Y CA -1.714 56.372 58.100 -0.024 0.000 1.097 221 Y CB 0.408 38.834 38.460 -0.055 0.000 1.342 221 Y HN -0.146 nan 8.280 nan 0.000 0.461 222 L N 2.607 123.981 121.223 0.252 0.000 2.265 222 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 222 L C -0.373 176.559 176.870 0.102 0.000 1.033 222 L CA -0.388 54.539 54.840 0.145 0.000 0.814 222 L CB 1.167 43.287 42.059 0.102 0.000 1.203 222 L HN 0.821 nan 8.230 nan 0.000 0.423 223 E N 4.112 124.364 120.200 0.086 0.000 2.156 223 E HA 0.157 4.507 4.350 -0.000 0.000 0.279 223 E C -0.742 175.801 176.600 -0.096 0.000 0.965 223 E CA -0.513 55.883 56.400 -0.006 0.000 0.789 223 E CB 0.658 30.419 29.700 0.101 0.000 1.098 223 E HN 0.654 nan 8.360 nan 0.000 0.397 224 D N 5.248 125.581 120.400 -0.112 0.000 2.829 224 D HA -0.164 4.476 4.640 -0.000 0.000 0.219 224 D C -1.712 174.464 176.300 -0.207 0.000 1.239 224 D CA 0.244 54.167 54.000 -0.130 0.000 0.685 224 D CB -0.258 40.478 40.800 -0.107 0.000 0.950 224 D HN 0.495 nan 8.370 nan 0.000 0.398 225 P HA -0.108 nan 4.420 nan 0.000 0.217 225 P C 0.975 178.175 177.300 -0.167 0.000 1.151 225 P CA 0.985 63.869 63.100 -0.361 0.000 0.828 225 P CB 0.192 31.834 31.700 -0.097 0.000 0.788 226 C N -1.565 117.706 119.300 -0.050 0.000 3.108 226 C HA 0.766 5.226 4.460 -0.000 0.000 0.321 226 C C 0.367 175.344 174.990 -0.021 0.000 1.357 226 C CA -1.254 57.768 59.018 0.007 0.000 1.562 226 C CB 1.519 29.296 27.740 0.062 0.000 2.003 226 C HN 0.128 nan 8.230 nan 0.000 0.460 227 V N 0.605 120.515 119.914 -0.006 0.000 2.732 227 V HA 0.826 4.946 4.120 -0.000 0.000 0.297 227 V C 0.680 176.761 176.094 -0.023 0.000 1.060 227 V CA 0.950 63.238 62.300 -0.019 0.000 1.038 227 V CB 0.150 31.968 31.823 -0.008 0.000 1.003 227 V HN 2.866 nan 8.190 nan 0.000 0.481 228 G N 2.504 111.283 108.800 -0.036 0.000 2.825 228 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.684 228 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.684 228 G C 0.071 174.944 174.900 -0.045 0.000 1.528 228 G CA 0.029 45.104 45.100 -0.040 0.000 0.963 228 G HN 1.106 nan 8.290 nan 0.000 0.577 229 I N 0.261 120.800 120.570 -0.052 0.000 2.226 229 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 229 I C 2.630 178.720 176.117 -0.045 0.000 1.100 229 I CA 2.106 63.371 61.300 -0.059 0.000 1.374 229 I CB -0.196 37.765 38.000 -0.066 0.000 1.057 229 I HN 0.801 nan 8.210 nan 0.000 0.413 230 E N 1.520 121.700 120.200 -0.033 0.000 2.031 230 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 230 E C 1.437 178.028 176.600 -0.016 0.000 0.994 230 E CA 1.198 57.584 56.400 -0.023 0.000 0.800 230 E CB -0.628 29.062 29.700 -0.016 0.000 0.752 230 E HN 0.355 nan 8.360 nan 0.000 0.447 234 Q N 0.545 120.343 119.800 -0.004 0.000 2.079 234 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 234 Q C 2.180 178.188 176.000 0.013 0.000 0.974 234 Q CA 1.964 57.771 55.803 0.005 0.000 0.840 234 Q CB -0.441 28.302 28.738 0.009 0.000 0.898 234 Q HN 0.531 nan 8.270 nan 0.000 0.430 235 V N 1.452 121.378 119.914 0.020 0.000 2.295 235 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 235 V C 2.452 178.561 176.094 0.025 0.000 1.049 235 V CA 1.948 64.268 62.300 0.034 0.000 1.024 235 V CB -0.543 31.310 31.823 0.049 0.000 0.648 235 V HN 0.352 nan 8.190 nan 0.000 0.447 236 K N 0.441 120.847 120.400 0.010 0.000 2.147 236 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 236 K C 2.116 178.721 176.600 0.007 0.000 1.049 236 K CA 1.447 57.737 56.287 0.005 0.000 0.936 236 K CB -0.294 32.200 32.500 -0.011 0.000 0.722 236 K HN 0.431 nan 8.250 nan 0.000 0.446 237 A N 1.069 123.892 122.820 0.005 0.000 2.019 237 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 237 A C 1.838 179.428 177.584 0.010 0.000 1.164 237 A CA 1.326 53.366 52.037 0.006 0.000 0.644 237 A CB -0.105 18.897 19.000 0.003 0.000 0.805 237 A HN 0.169 nan 8.150 nan 0.000 0.449 238 K N -1.013 119.395 120.400 0.014 0.000 2.306 238 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 238 K C 0.145 176.758 176.600 0.021 0.000 1.083 238 K CA 0.275 56.572 56.287 0.016 0.000 0.959 238 K CB 0.004 32.514 32.500 0.017 0.000 0.994 238 K HN 0.234 nan 8.250 nan 0.000 0.492 239 V N 3.663 123.594 119.914 0.028 0.000 2.488 239 V HA 0.146 4.266 4.120 -0.000 0.000 0.277 239 V C 0.526 176.639 176.094 0.032 0.000 1.046 239 V CA -0.132 62.189 62.300 0.036 0.000 0.986 239 V CB 0.814 32.670 31.823 0.054 0.000 0.989 239 V HN 0.161 nan 8.190 nan 0.000 0.475 240 R N 5.700 126.218 120.500 0.030 0.000 4.390 240 R HA 0.542 4.882 4.340 -0.000 0.000 0.229 240 R C -0.813 175.508 176.300 0.034 0.000 1.674 240 R CA 0.062 56.179 56.100 0.028 0.000 1.526 240 R CB -0.143 30.170 30.300 0.022 0.000 1.418 240 R HN 0.598 nan 8.270 nan 0.000 0.790 241 I N 0.683 121.278 120.570 0.042 0.000 2.607 241 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 241 I C -2.426 173.725 176.117 0.057 0.000 1.129 241 I CA -2.827 58.505 61.300 0.054 0.000 1.042 241 I CB 2.812 40.853 38.000 0.069 0.000 1.242 241 I HN 0.014 nan 8.210 nan 0.000 0.421 242 P HA 0.044 nan 4.420 nan 0.000 0.262 242 P C -0.950 176.385 177.300 0.059 0.000 1.182 242 P CA -0.108 63.030 63.100 0.063 0.000 0.761 242 P CB 0.419 32.179 31.700 0.101 0.000 0.795 243 L N 5.623 126.844 121.223 -0.004 0.000 2.282 243 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 243 L C -0.659 176.124 176.870 -0.145 0.000 1.033 243 L CA -0.535 54.280 54.840 -0.042 0.000 0.807 243 L CB 0.762 42.800 42.059 -0.035 0.000 1.209 243 L HN 0.442 nan 8.230 nan 0.000 0.423 244 C N 3.541 122.700 119.300 -0.235 0.000 2.529 244 C HA 0.906 5.366 4.460 -0.000 0.000 0.329 244 C C 0.009 174.820 174.990 -0.298 0.000 1.194 244 C CA -0.075 58.680 59.018 -0.439 0.000 1.779 244 C CB 1.577 28.699 27.740 -1.031 0.000 2.322 244 C HN 0.957 nan 8.230 nan 0.000 0.500 245 T N 2.428 116.817 114.554 -0.276 0.000 2.894 245 T HA 0.644 4.994 4.350 -0.000 0.000 0.309 245 T C -1.070 173.586 174.700 -0.073 0.000 1.208 245 T CA -0.456 61.554 62.100 -0.150 0.000 1.016 245 T CB 1.269 70.066 68.868 -0.118 0.000 1.192 245 T HN 1.073 nan 8.240 nan 0.000 0.491 249 V N 2.946 122.803 119.914 -0.094 0.000 2.443 249 V HA 0.525 4.645 4.120 -0.000 0.000 0.272 249 V C 0.419 176.477 176.094 -0.059 0.000 1.002 249 V CA 0.475 62.743 62.300 -0.054 0.000 0.840 249 V CB 1.295 33.127 31.823 0.014 0.000 1.042 249 V HN 0.705 nan 8.190 nan 0.000 0.446 250 V N 2.389 122.095 119.914 -0.347 0.000 3.166 250 V HA 0.611 4.731 4.120 -0.000 0.000 0.332 250 V C 0.138 175.270 176.094 -1.603 0.000 1.434 250 V CA -0.061 61.791 62.300 -0.747 0.000 1.121 250 V CB -0.115 31.348 31.823 -0.600 0.000 1.062 250 V HN 0.864 nan 8.190 nan 0.000 0.489 251 R N -2.694 116.892 120.500 -1.524 0.000 2.753 251 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 251 R C -0.644 175.247 176.300 -0.682 0.000 1.034 251 R CA -0.720 54.504 56.100 -1.459 0.000 0.869 251 R CB 0.072 29.954 30.300 -0.697 0.000 1.264 251 R HN -0.124 nan 8.270 nan 0.000 0.481 252 F N 1.188 121.058 119.950 -0.134 0.000 2.250 252 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 252 F C 1.732 177.596 175.800 0.106 0.000 1.077 252 F CA 1.693 59.764 58.000 0.119 0.000 1.348 252 F CB -0.163 38.887 39.000 0.083 0.000 1.040 252 F HN 0.690 nan 8.300 nan 0.000 0.509 253 E N -0.095 120.214 120.200 0.182 0.000 2.265 253 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 253 E C 1.520 178.177 176.600 0.095 0.000 0.996 253 E CA 1.274 57.755 56.400 0.136 0.000 0.832 253 E CB -0.311 29.445 29.700 0.092 0.000 0.756 253 E HN 0.349 nan 8.360 nan 0.000 0.491 254 D N -0.833 119.598 120.400 0.052 0.000 2.333 254 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 254 D C 1.361 177.694 176.300 0.054 0.000 0.984 254 D CA 0.164 54.172 54.000 0.013 0.000 0.873 254 D CB -0.135 40.628 40.800 -0.063 0.000 0.935 254 D HN 0.134 nan 8.370 nan 0.000 0.521 255 F N 2.384 122.347 119.950 0.022 0.000 2.069 255 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 255 F C 2.334 178.103 175.800 -0.051 0.000 1.113 255 F CA 1.732 59.744 58.000 0.019 0.000 1.214 255 F CB -0.167 38.923 39.000 0.149 0.000 0.978 255 F HN -0.049 nan 8.300 nan 0.000 0.474 256 A N 0.238 123.175 122.820 0.194 0.000 1.865 256 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 256 A C -0.071 177.470 177.584 -0.073 0.000 1.191 256 A CA 2.007 54.078 52.037 0.057 0.000 0.623 256 A CB -2.179 16.903 19.000 0.136 0.000 0.826 256 A HN 0.353 nan 8.150 nan 0.000 0.444 257 P HA -0.030 nan 4.420 nan 0.000 0.215 257 P C 1.016 178.242 177.300 -0.124 0.000 1.157 257 P CA 1.516 64.579 63.100 -0.060 0.000 0.868 257 P CB -0.203 31.477 31.700 -0.034 0.000 0.788 261 L N 1.513 122.695 121.223 -0.069 0.000 2.592 261 L HA 0.232 4.572 4.340 -0.000 0.000 0.227 261 L C -0.518 176.317 176.870 -0.058 0.000 1.127 261 L CA 0.160 54.967 54.840 -0.054 0.000 0.884 261 L CB -0.348 41.678 42.059 -0.056 0.000 1.065 261 L HN 0.210 nan 8.230 nan 0.000 0.457 262 N N 0.307 118.962 118.700 -0.074 0.000 2.688 262 N HA -0.248 4.492 4.740 -0.000 0.000 0.258 262 N C 0.957 176.423 175.510 -0.073 0.000 1.016 262 N CA 0.527 53.536 53.050 -0.067 0.000 0.747 262 N CB -0.402 38.066 38.487 -0.031 0.000 0.895 262 N HN 0.463 nan 8.380 nan 0.000 0.543 263 A N -0.699 122.058 122.820 -0.105 0.000 1.975 263 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 263 A C 0.965 178.491 177.584 -0.096 0.000 1.170 263 A CA 1.535 53.515 52.037 -0.095 0.000 0.656 263 A CB 0.398 19.332 19.000 -0.111 0.000 0.821 263 A HN 0.627 nan 8.150 nan 0.000 0.449 264 V N -4.986 114.856 119.914 -0.120 0.000 3.159 264 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 264 V C -0.742 175.293 176.094 -0.097 0.000 1.190 264 V CA -0.544 61.689 62.300 -0.113 0.000 1.037 264 V CB 1.819 33.558 31.823 -0.140 0.000 1.060 264 V HN 0.110 nan 8.190 nan 0.000 0.437 265 D N 0.315 120.662 120.400 -0.088 0.000 2.454 265 D HA 0.287 4.927 4.640 -0.000 0.000 0.219 265 D C 0.068 176.321 176.300 -0.079 0.000 1.081 265 D CA 0.843 54.808 54.000 -0.058 0.000 0.867 265 D CB 1.828 42.609 40.800 -0.031 0.000 1.054 265 D HN 0.424 nan 8.370 nan 0.000 0.500 266 V N 1.916 121.738 119.914 -0.154 0.000 2.686 266 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 266 V C -0.465 175.474 176.094 -0.258 0.000 1.065 266 V CA -0.736 61.431 62.300 -0.220 0.000 0.894 266 V CB 2.935 34.528 31.823 -0.383 0.000 1.004 266 V HN -0.088 nan 8.190 nan 0.000 0.424 267 I N 2.933 123.392 120.570 -0.186 0.000 2.404 267 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 267 I C -0.326 175.714 176.117 -0.128 0.000 0.992 267 I CA -0.538 60.677 61.300 -0.141 0.000 1.149 267 I CB 1.692 39.660 38.000 -0.053 0.000 1.315 267 I HN 0.640 nan 8.210 nan 0.000 0.446 268 H N 4.075 123.065 119.070 -0.134 0.000 2.705 268 H HA 0.314 4.870 4.556 -0.000 0.000 0.291 268 H C 0.547 175.810 175.328 -0.109 0.000 1.085 268 H CA -0.491 55.498 56.048 -0.099 0.000 1.357 268 H CB 1.129 30.864 29.762 -0.046 0.000 1.419 268 H HN 0.802 nan 8.280 nan 0.000 0.462 269 G N 2.116 110.874 108.800 -0.069 0.000 2.580 269 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 269 G HA3 0.251 4.211 3.960 -0.000 0.000 0.278 269 G C -0.749 174.086 174.900 -0.108 0.000 1.212 269 G CA -0.176 44.741 45.100 -0.306 0.000 0.939 269 G HN 0.707 nan 8.290 nan 0.000 0.513 270 D N -0.967 119.399 120.400 -0.058 0.000 2.087 270 D HA -0.033 4.607 4.640 -0.000 0.000 0.161 270 D C 0.901 177.347 176.300 0.243 0.000 1.196 270 D CA -0.590 53.532 54.000 0.203 0.000 0.916 270 D CB 0.832 41.855 40.800 0.372 0.000 2.216 270 D HN 0.113 nan 8.370 nan 0.000 0.512 271 V N 3.462 123.488 119.914 0.187 0.000 2.317 271 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 271 V C 1.726 177.670 176.094 -0.250 0.000 1.065 271 V CA 1.895 64.088 62.300 -0.177 0.000 1.049 271 V CB -0.759 30.738 31.823 -0.543 0.000 0.651 271 V HN 0.633 nan 8.190 nan 0.000 0.450 272 Y N -0.053 120.407 120.300 0.267 0.000 2.509 272 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 272 Y C 2.341 178.450 175.900 0.349 0.000 1.133 272 Y CA 1.230 59.490 58.100 0.265 0.000 1.283 272 Y CB -0.354 38.231 38.460 0.209 0.000 1.001 272 Y HN 0.219 nan 8.280 nan 0.000 0.555 273 K N -1.122 119.500 120.400 0.370 0.000 2.244 273 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 273 K C 0.595 177.050 176.600 -0.241 0.000 1.052 273 K CA 0.538 56.889 56.287 0.107 0.000 0.980 273 K CB -0.116 32.363 32.500 -0.035 0.000 0.838 273 K HN 0.261 nan 8.250 nan 0.000 0.481 274 W N 0.785 121.954 121.300 -0.219 0.000 3.353 274 W HA 0.299 4.959 4.660 -0.000 0.000 0.304 274 W C 0.847 177.310 176.519 -0.094 0.000 1.273 274 W CA 0.562 57.706 57.345 -0.336 0.000 1.773 274 W CB 0.397 29.682 29.460 -0.291 0.000 1.095 274 W HN 0.383 nan 8.180 nan 0.000 0.676 275 G N 0.510 109.459 108.800 0.250 0.000 2.153 275 G HA2 0.062 4.022 3.960 -0.000 0.000 0.252 275 G HA3 0.062 4.022 3.960 -0.000 0.000 0.252 275 G C 0.464 175.601 174.900 0.396 0.000 0.994 275 G CA 0.217 45.565 45.100 0.413 0.000 0.698 275 G HN 0.880 nan 8.290 nan 0.000 0.521 276 G N -2.093 106.852 108.800 0.242 0.000 2.339 276 G HA2 0.446 4.406 3.960 -0.000 0.000 0.302 276 G HA3 0.446 4.406 3.960 -0.000 0.000 0.302 276 G C 0.509 175.460 174.900 0.084 0.000 1.425 276 G CA -0.151 45.088 45.100 0.232 0.000 0.899 276 G HN 0.551 nan 8.290 nan 0.000 0.619 277 I N 0.863 121.456 120.570 0.039 0.000 2.286 277 I HA -0.047 4.123 4.170 -0.000 0.000 0.245 277 I C 3.076 179.132 176.117 -0.102 0.000 1.104 277 I CA 1.707 62.903 61.300 -0.173 0.000 1.397 277 I CB -0.261 37.372 38.000 -0.611 0.000 1.072 277 I HN 0.652 nan 8.210 nan 0.000 0.417 278 A N 0.872 123.738 122.820 0.077 0.000 1.902 278 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 278 A C 2.539 180.162 177.584 0.064 0.000 1.181 278 A CA 1.833 53.939 52.037 0.115 0.000 0.623 278 A CB -0.801 18.349 19.000 0.251 0.000 0.818 278 A HN 0.425 nan 8.150 nan 0.000 0.443 279 A N -0.963 121.909 122.820 0.087 0.000 1.902 279 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 279 A C 2.294 179.939 177.584 0.102 0.000 1.181 279 A CA 2.328 54.486 52.037 0.201 0.000 0.623 279 A CB -1.239 17.939 19.000 0.298 0.000 0.818 279 A HN 0.436 nan 8.150 nan 0.000 0.443 280 T N -0.054 114.479 114.554 -0.035 0.000 2.821 280 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 280 T C 1.932 176.540 174.700 -0.154 0.000 1.046 280 T CA 1.386 63.372 62.100 -0.189 0.000 1.139 280 T CB -0.108 68.660 68.868 -0.166 0.000 0.871 280 T HN 0.332 nan 8.240 nan 0.000 0.454 281 K N 1.501 121.848 120.400 -0.088 0.000 2.097 281 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 281 K C 2.579 179.165 176.600 -0.023 0.000 1.050 281 K CA 1.132 57.379 56.287 -0.065 0.000 0.938 281 K CB -0.680 31.789 32.500 -0.052 0.000 0.718 281 K HN 0.362 nan 8.250 nan 0.000 0.442 282 A N 1.430 124.259 122.820 0.014 0.000 1.902 282 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 282 A C 2.185 179.827 177.584 0.097 0.000 1.181 282 A CA 1.115 53.187 52.037 0.059 0.000 0.623 282 A CB -0.536 18.461 19.000 -0.005 0.000 0.818 282 A HN 0.206 nan 8.150 nan 0.000 0.443 283 L N -0.051 121.162 121.223 -0.016 0.000 2.042 283 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 283 L C 2.679 179.470 176.870 -0.132 0.000 1.076 283 L CA 2.167 56.843 54.840 -0.273 0.000 0.749 283 L CB -0.948 40.652 42.059 -0.765 0.000 0.893 283 L HN 0.367 nan 8.230 nan 0.000 0.432 284 A N -0.471 122.287 122.820 -0.103 0.000 1.883 284 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 284 A C 2.476 180.073 177.584 0.022 0.000 1.186 284 A CA 2.227 54.234 52.037 -0.049 0.000 0.624 284 A CB -1.274 17.692 19.000 -0.055 0.000 0.822 284 A HN 0.590 nan 8.150 nan 0.000 0.444 285 A N -0.976 121.876 122.820 0.052 0.000 1.902 285 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 285 A C 1.969 179.609 177.584 0.093 0.000 1.181 285 A CA 2.072 54.145 52.037 0.060 0.000 0.623 285 A CB -0.937 18.093 19.000 0.050 0.000 0.818 285 A HN 0.652 nan 8.150 nan 0.000 0.443 286 H N -0.799 118.246 119.070 -0.042 0.000 2.319 286 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 286 H C 2.290 177.743 175.328 0.208 0.000 1.092 286 H CA 1.758 57.787 56.048 -0.032 0.000 1.302 286 H CB -0.811 28.656 29.762 -0.491 0.000 1.373 286 H HN 0.523 nan 8.280 nan 0.000 0.497 287 C N 0.606 120.069 119.300 0.271 0.000 2.413 287 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 287 C C 2.551 177.662 174.990 0.203 0.000 1.248 287 C CA 1.084 60.259 59.018 0.262 0.000 1.742 287 C CB -0.608 27.204 27.740 0.119 0.000 2.017 287 C HN 0.648 nan 8.230 nan 0.000 0.481 288 E N 0.125 120.399 120.200 0.123 0.000 2.072 288 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 288 E C 2.146 178.779 176.600 0.056 0.000 0.985 288 E CA 1.674 58.116 56.400 0.070 0.000 0.801 288 E CB -0.343 29.376 29.700 0.032 0.000 0.750 288 E HN 0.598 nan 8.360 nan 0.000 0.452 289 T N 0.584 115.169 114.554 0.053 0.000 2.720 289 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 289 T C 1.120 175.722 174.700 -0.163 0.000 1.037 289 T CA 1.107 63.164 62.100 -0.071 0.000 1.144 289 T CB -0.217 68.588 68.868 -0.105 0.000 0.864 289 T HN 0.084 nan 8.240 nan 0.000 0.444 290 F N 0.633 120.648 119.950 0.108 0.000 2.660 290 F HA 0.390 4.917 4.527 -0.000 0.000 0.302 290 F C 1.657 177.496 175.800 0.065 0.000 1.103 290 F CA -0.355 57.711 58.000 0.110 0.000 1.340 290 F CB -0.145 38.974 39.000 0.198 0.000 1.048 290 F HN 0.245 nan 8.300 nan 0.000 0.551 291 G N 1.619 110.508 108.800 0.150 0.000 2.273 291 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 291 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 291 G C -0.114 174.849 174.900 0.105 0.000 1.047 291 G CA -0.045 45.113 45.100 0.097 0.000 0.869 291 G HN 0.322 nan 8.290 nan 0.000 0.502 292 L N -0.161 121.142 121.223 0.132 0.000 2.325 292 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 292 L C 1.326 178.225 176.870 0.049 0.000 1.023 292 L CA -0.628 54.263 54.840 0.085 0.000 0.811 292 L CB 1.495 43.620 42.059 0.111 0.000 1.249 292 L HN 0.222 nan 8.230 nan 0.000 0.431 296 L N 1.738 123.023 121.223 0.103 0.000 2.322 296 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 296 L C -0.242 176.469 176.870 -0.264 0.000 1.014 296 L CA -0.861 53.908 54.840 -0.117 0.000 0.815 296 L CB 1.436 43.314 42.059 -0.301 0.000 1.247 296 L HN 0.720 nan 8.230 nan 0.000 0.421 297 H N 1.827 120.623 119.070 -0.457 0.000 2.505 297 H HA 0.364 4.920 4.556 -0.000 0.000 0.351 297 H C -0.634 174.640 175.328 -0.091 0.000 1.151 297 H CA -0.078 55.681 56.048 -0.482 0.000 1.339 297 H CB 1.676 31.224 29.762 -0.355 0.000 1.483 297 H HN 0.488 nan 8.280 nan 0.000 0.558 298 S N 1.917 117.133 115.700 -0.807 0.000 2.482 298 S HA 0.499 4.969 4.470 -0.000 0.000 0.303 298 S C 0.455 174.687 174.600 -0.612 0.000 1.091 298 S CA -0.175 57.758 58.200 -0.446 0.000 1.057 298 S CB 0.722 63.824 63.200 -0.165 0.000 1.031 298 S HN 0.944 nan 8.310 nan 0.000 0.485 299 G N 1.356 110.055 108.800 -0.168 0.000 3.899 299 G HA2 0.483 4.443 3.960 -0.000 0.000 0.293 299 G HA3 0.483 4.443 3.960 -0.000 0.000 0.293 299 G C 0.822 175.740 174.900 0.029 0.000 1.054 299 G CA -0.017 45.098 45.100 0.026 0.000 0.846 299 G HN 1.640 nan 8.290 nan 0.000 0.525 300 G N 0.166 108.951 108.800 -0.024 0.000 2.140 300 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.211 300 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.211 300 G C 0.006 174.881 174.900 -0.042 0.000 1.013 300 G CA -0.225 44.855 45.100 -0.033 0.000 0.705 300 G HN 0.486 nan 8.290 nan 0.000 0.508 301 E N -0.259 119.920 120.200 -0.036 0.000 2.413 301 E HA 0.585 4.935 4.350 -0.000 0.000 0.263 301 E C 1.214 177.835 176.600 0.036 0.000 1.015 301 E CA 0.291 56.652 56.400 -0.064 0.000 0.916 301 E CB 0.892 30.565 29.700 -0.044 0.000 0.947 301 E HN 0.476 nan 8.360 nan 0.000 0.440 302 L N 0.680 121.914 121.223 0.018 0.000 2.535 302 L HA 0.443 4.783 4.340 -0.000 0.000 0.259 302 L C 1.911 178.852 176.870 0.119 0.000 1.263 302 L CA -0.446 54.472 54.840 0.130 0.000 1.282 302 L CB 0.006 42.073 42.059 0.014 0.000 1.901 302 L HN 0.740 nan 8.230 nan 0.000 0.572 303 G N 0.319 109.205 108.800 0.144 0.000 2.802 303 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.222 303 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.222 303 G C 1.288 176.149 174.900 -0.066 0.000 1.248 303 G CA 1.580 46.688 45.100 0.013 0.000 0.787 303 G HN 0.489 nan 8.290 nan 0.000 0.643 304 I N 1.436 121.981 120.570 -0.042 0.000 2.099 304 I HA -0.228 3.942 4.170 -0.000 0.000 0.239 304 I C 3.395 179.516 176.117 0.008 0.000 1.066 304 I CA 1.315 62.609 61.300 -0.010 0.000 1.324 304 I CB -0.534 37.484 38.000 0.029 0.000 1.037 304 I HN 0.300 nan 8.210 nan 0.000 0.401 305 A N 0.378 123.182 122.820 -0.027 0.000 1.917 305 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 305 A C 2.379 179.955 177.584 -0.012 0.000 1.182 305 A CA 2.720 54.729 52.037 -0.048 0.000 0.633 305 A CB -1.232 17.555 19.000 -0.355 0.000 0.819 305 A HN 0.444 nan 8.150 nan 0.000 0.448 306 T N 0.113 114.638 114.554 -0.049 0.000 2.821 306 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 306 T C 2.192 176.865 174.700 -0.045 0.000 1.046 306 T CA 1.392 63.465 62.100 -0.046 0.000 1.139 306 T CB -0.421 68.313 68.868 -0.223 0.000 0.871 306 T HN 0.620 nan 8.240 nan 0.000 0.454 307 A N 1.488 124.264 122.820 -0.073 0.000 1.940 307 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 307 A C 2.621 180.207 177.584 0.004 0.000 1.176 307 A CA 1.858 53.867 52.037 -0.047 0.000 0.631 307 A CB -1.066 17.910 19.000 -0.039 0.000 0.814 307 A HN 0.510 nan 8.150 nan 0.000 0.446 308 A N -0.871 121.966 122.820 0.028 0.000 1.858 308 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 308 A C 1.963 179.576 177.584 0.048 0.000 1.190 308 A CA 1.707 53.757 52.037 0.021 0.000 0.617 308 A CB -1.104 17.919 19.000 0.038 0.000 0.827 308 A HN 0.737 nan 8.150 nan 0.000 0.443 309 H N -0.629 118.457 119.070 0.027 0.000 2.387 309 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 309 H C 1.981 177.291 175.328 -0.030 0.000 1.099 309 H CA 1.241 57.287 56.048 -0.003 0.000 1.315 309 H CB -0.133 29.660 29.762 0.052 0.000 1.380 309 H HN 0.366 nan 8.280 nan 0.000 0.513 310 L N -0.029 121.252 121.223 0.097 0.000 2.083 310 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 310 L C 2.862 179.734 176.870 0.003 0.000 1.083 310 L CA 0.672 55.529 54.840 0.028 0.000 0.752 310 L CB -0.375 41.681 42.059 -0.005 0.000 0.899 310 L HN 0.336 nan 8.230 nan 0.000 0.433 311 A N -0.329 122.487 122.820 -0.007 0.000 1.933 311 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 311 A C 2.327 179.876 177.584 -0.058 0.000 1.175 311 A CA 1.664 53.680 52.037 -0.035 0.000 0.628 311 A CB -0.704 18.263 19.000 -0.055 0.000 0.814 311 A HN 0.192 nan 8.150 nan 0.000 0.444 312 V N -0.395 119.484 119.914 -0.058 0.000 2.270 312 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 312 V C 2.571 178.630 176.094 -0.059 0.000 1.043 312 V CA 2.015 64.266 62.300 -0.080 0.000 1.014 312 V CB -0.816 30.965 31.823 -0.069 0.000 0.645 312 V HN 0.368 nan 8.190 nan 0.000 0.447 313 V N -0.402 119.489 119.914 -0.038 0.000 2.407 313 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 313 V C 2.653 178.735 176.094 -0.021 0.000 1.055 313 V CA 2.258 64.540 62.300 -0.031 0.000 1.049 313 V CB -0.723 31.090 31.823 -0.017 0.000 0.662 313 V HN 0.601 nan 8.190 nan 0.000 0.455 314 S N 0.695 116.385 115.700 -0.017 0.000 2.400 314 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 314 S C 1.948 176.539 174.600 -0.015 0.000 1.025 314 S CA 1.921 60.114 58.200 -0.012 0.000 0.993 314 S CB -0.251 62.944 63.200 -0.010 0.000 0.808 314 S HN 0.812 nan 8.310 nan 0.000 0.478 315 S N -0.755 114.929 115.700 -0.026 0.000 2.554 315 S HA 0.270 4.740 4.470 -0.000 0.000 0.226 315 S C 0.154 174.738 174.600 -0.027 0.000 0.980 315 S CA -0.447 57.739 58.200 -0.025 0.000 0.939 315 S CB 0.445 63.624 63.200 -0.034 0.000 0.832 315 S HN 0.263 nan 8.310 nan 0.000 0.486 316 T N 4.158 118.694 114.554 -0.030 0.000 2.893 316 T HA 0.397 4.747 4.350 -0.000 0.000 0.324 316 T C -2.208 172.481 174.700 -0.018 0.000 1.082 316 T CA -1.327 60.755 62.100 -0.030 0.000 0.983 316 T CB 1.605 70.444 68.868 -0.048 0.000 1.005 316 T HN -0.064 nan 8.240 nan 0.000 0.475 317 P HA -0.155 nan 4.420 nan 0.000 0.216 317 P C 1.678 178.978 177.300 -0.001 0.000 1.157 317 P CA 0.577 63.674 63.100 -0.004 0.000 0.880 317 P CB 0.187 31.886 31.700 -0.002 0.000 0.791 318 V N -1.018 118.894 119.914 -0.003 0.000 2.759 318 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 318 V C 1.236 177.332 176.094 0.002 0.000 1.080 318 V CA 1.083 63.384 62.300 0.002 0.000 1.101 318 V CB -0.894 30.930 31.823 0.002 0.000 0.698 318 V HN 0.016 nan 8.190 nan 0.000 0.477 319 L N 1.343 122.562 121.223 -0.007 0.000 2.480 319 L HA 0.162 4.502 4.340 -0.000 0.000 0.243 319 L C 1.305 178.182 176.870 0.013 0.000 1.315 319 L CA 0.398 55.237 54.840 -0.002 0.000 1.231 319 L CB 0.156 42.201 42.059 -0.024 0.000 1.444 319 L HN 0.377 nan 8.230 nan 0.000 0.409 320 S N -0.739 114.975 115.700 0.023 0.000 2.577 320 S HA 0.220 4.690 4.470 -0.000 0.000 0.219 320 S C 0.782 175.407 174.600 0.040 0.000 0.962 320 S CA -0.595 57.621 58.200 0.027 0.000 0.921 320 S CB 0.223 63.438 63.200 0.024 0.000 0.789 320 S HN 0.464 nan 8.310 nan 0.000 0.497 321 R N 0.823 121.357 120.500 0.056 0.000 2.700 321 R HA 0.740 5.080 4.340 -0.000 0.000 0.253 321 R C -0.233 176.114 176.300 0.080 0.000 1.091 321 R CA -0.428 55.717 56.100 0.075 0.000 1.104 321 R CB 0.644 31.014 30.300 0.118 0.000 1.202 321 R HN 0.244 nan 8.270 nan 0.000 0.532 322 A N 2.179 125.050 122.820 0.085 0.000 2.404 322 A HA 0.257 4.577 4.320 -0.000 0.000 0.273 322 A C 0.539 178.199 177.584 0.128 0.000 1.144 322 A CA -0.415 51.681 52.037 0.098 0.000 0.806 322 A CB -0.568 18.489 19.000 0.095 0.000 1.080 322 A HN 0.708 nan 8.150 nan 0.000 0.509 323 I N -0.531 120.111 120.570 0.120 0.000 2.945 323 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 323 I C -0.580 175.617 176.117 0.134 0.000 1.093 323 I CA -0.826 60.545 61.300 0.118 0.000 1.336 323 I CB 0.578 38.610 38.000 0.054 0.000 1.435 323 I HN 0.360 nan 8.210 nan 0.000 0.593 324 D N 2.805 123.265 120.400 0.100 0.000 2.308 324 D HA 0.467 5.107 4.640 -0.000 0.000 0.251 324 D C -0.347 175.998 176.300 0.074 0.000 1.127 324 D CA 0.230 54.282 54.000 0.087 0.000 0.876 324 D CB 1.451 42.262 40.800 0.019 0.000 1.176 324 D HN 0.665 nan 8.370 nan 0.000 0.446 328 Y N 0.200 120.607 120.300 0.177 0.000 2.632 328 Y HA 0.331 4.881 4.550 -0.000 0.000 0.301 328 Y C 0.729 176.608 175.900 -0.036 0.000 1.172 328 Y CA 0.666 58.844 58.100 0.129 0.000 1.328 328 Y CB -0.734 37.931 38.460 0.342 0.000 1.016 328 Y HN 0.165 nan 8.280 nan 0.000 0.529 329 L N 1.158 122.199 121.223 -0.303 0.000 2.667 329 L HA 0.182 4.522 4.340 -0.000 0.000 0.232 329 L C 0.514 177.232 176.870 -0.254 0.000 1.138 329 L CA -0.394 54.288 54.840 -0.262 0.000 0.921 329 L CB -0.750 41.122 42.059 -0.311 0.000 1.180 329 L HN 0.385 nan 8.230 nan 0.000 0.487 330 H N -0.942 117.897 119.070 -0.386 0.000 2.603 330 H HA 0.666 5.222 4.556 -0.000 0.000 0.370 330 H C 0.091 175.256 175.328 -0.271 0.000 1.225 330 H CA 0.120 55.933 56.048 -0.392 0.000 1.410 330 H CB 1.108 30.470 29.762 -0.666 0.000 1.495 330 H HN 0.032 nan 8.280 nan 0.000 0.602 331 A N 1.340 124.035 122.820 -0.208 0.000 3.077 331 A HA 0.242 4.562 4.320 -0.000 0.000 0.179 331 A C -0.637 176.954 177.584 0.011 0.000 0.929 331 A CA 0.049 51.968 52.037 -0.197 0.000 1.294 331 A CB -0.441 18.472 19.000 -0.144 0.000 1.984 331 A HN 0.758 nan 8.150 nan 0.000 0.732 332 D N 0.908 121.304 120.400 -0.008 0.000 2.348 332 D HA 0.460 5.100 4.640 -0.000 0.000 0.253 332 D C -0.933 175.344 176.300 -0.039 0.000 1.161 332 D CA 0.379 54.402 54.000 0.040 0.000 0.876 332 D CB 0.615 41.490 40.800 0.126 0.000 1.160 332 D HN 0.315 nan 8.370 nan 0.000 0.459 333 D N 1.456 121.857 120.400 0.001 0.000 2.585 333 D HA 0.254 4.894 4.640 -0.000 0.000 0.254 333 D C 0.974 177.259 176.300 -0.025 0.000 1.067 333 D CA -0.613 53.348 54.000 -0.065 0.000 1.090 333 D CB 1.199 41.971 40.800 -0.048 0.000 1.408 333 D HN 0.418 nan 8.370 nan 0.000 0.554 334 I N -0.695 119.834 120.570 -0.068 0.000 3.793 334 I HA 0.262 4.432 4.170 -0.000 0.000 0.315 334 I C 0.531 176.557 176.117 -0.152 0.000 1.275 334 I CA -0.067 61.179 61.300 -0.090 0.000 1.214 334 I CB -0.406 37.507 38.000 -0.146 0.000 1.018 334 I HN 0.218 nan 8.210 nan 0.000 0.439 335 I N -2.588 117.913 120.570 -0.115 0.000 3.239 335 I HA 0.583 4.753 4.170 -0.000 0.000 0.314 335 I C -0.564 175.517 176.117 -0.059 0.000 1.126 335 I CA -1.036 60.193 61.300 -0.119 0.000 0.973 335 I CB 1.376 39.299 38.000 -0.129 0.000 1.252 335 I HN -0.244 nan 8.210 nan 0.000 0.463 336 E N 2.111 122.284 120.200 -0.045 0.000 2.373 336 E HA 0.299 4.649 4.350 -0.000 0.000 0.267 336 E C -2.328 174.276 176.600 0.008 0.000 1.032 336 E CA -1.731 54.664 56.400 -0.008 0.000 0.889 336 E CB -0.141 29.556 29.700 -0.004 0.000 0.984 336 E HN 0.414 nan 8.360 nan 0.000 0.425 337 P HA -0.057 nan 4.420 nan 0.000 0.261 337 P C -0.098 177.253 177.300 0.085 0.000 1.173 337 P CA 0.386 63.527 63.100 0.068 0.000 0.760 337 P CB 0.360 32.166 31.700 0.177 0.000 0.783 338 L N 2.620 123.896 121.223 0.088 0.000 2.472 338 L HA 0.126 4.466 4.340 -0.000 0.000 0.260 338 L C 1.357 178.309 176.870 0.138 0.000 1.209 338 L CA -0.295 54.563 54.840 0.030 0.000 0.817 338 L CB 0.114 42.039 42.059 -0.223 0.000 1.106 338 L HN 0.510 nan 8.230 nan 0.000 0.479 339 H N 3.106 122.197 119.070 0.035 0.000 3.004 339 H HA 0.194 4.750 4.556 -0.000 0.000 0.267 339 H C -1.215 174.159 175.328 0.076 0.000 1.165 339 H CA -0.650 55.433 56.048 0.058 0.000 1.450 339 H CB 0.919 30.697 29.762 0.027 0.000 1.488 339 H HN 0.185 nan 8.280 nan 0.000 0.478 340 L N 6.301 127.421 121.223 -0.173 0.000 2.294 340 L HA 0.336 4.676 4.340 -0.000 0.000 0.283 340 L C -0.785 175.943 176.870 -0.237 0.000 1.015 340 L CA -0.324 54.472 54.840 -0.074 0.000 0.831 340 L CB 1.232 43.386 42.059 0.159 0.000 1.217 340 L HN 0.750 nan 8.230 nan 0.000 0.420 341 E N 3.979 124.048 120.200 -0.219 0.000 2.290 341 E HA 0.279 4.628 4.350 -0.000 0.000 0.274 341 E C -0.259 176.284 176.600 -0.096 0.000 0.889 341 E CA -0.565 55.730 56.400 -0.176 0.000 0.760 341 E CB 1.127 30.718 29.700 -0.183 0.000 1.206 341 E HN 0.651 nan 8.360 nan 0.000 0.419 342 N N 2.984 121.616 118.700 -0.113 0.000 2.725 342 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 342 N C 0.461 175.863 175.510 -0.181 0.000 1.103 342 N CA 2.185 55.161 53.050 -0.123 0.000 0.707 342 N CB -1.232 37.219 38.487 -0.060 0.000 1.043 342 N HN 1.046 nan 8.380 nan 0.000 0.553 343 G N -0.834 107.797 108.800 -0.282 0.000 2.143 343 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 343 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 343 G C -0.179 174.647 174.900 -0.123 0.000 0.991 343 G CA 0.599 45.473 45.100 -0.376 0.000 0.689 343 G HN 0.947 nan 8.290 nan 0.000 0.522 344 R N -1.074 119.397 120.500 -0.048 0.000 2.651 344 R HA 0.773 5.113 4.340 -0.000 0.000 0.278 344 R C -0.694 175.639 176.300 0.055 0.000 1.010 344 R CA -1.252 54.863 56.100 0.025 0.000 0.896 344 R CB 1.501 31.817 30.300 0.026 0.000 1.211 344 R HN 0.117 nan 8.270 nan 0.000 0.456 345 L N 2.236 123.502 121.223 0.072 0.000 2.325 345 L HA 0.525 4.865 4.340 -0.000 0.000 0.279 345 L C 0.356 177.273 176.870 0.078 0.000 1.054 345 L CA -0.889 53.994 54.840 0.070 0.000 0.804 345 L CB 1.510 43.585 42.059 0.026 0.000 1.200 345 L HN 0.545 nan 8.230 nan 0.000 0.436 346 R N 1.567 122.137 120.500 0.118 0.000 2.349 346 R HA 0.443 4.783 4.340 -0.000 0.000 0.299 346 R C -0.986 175.332 176.300 0.030 0.000 1.027 346 R CA -0.672 55.479 56.100 0.084 0.000 0.958 346 R CB 1.342 31.701 30.300 0.098 0.000 1.047 346 R HN 0.392 nan 8.270 nan 0.000 0.468 347 V N 6.914 126.834 119.914 0.010 0.000 2.572 347 V HA 0.131 4.251 4.120 -0.000 0.000 0.291 347 V C -1.766 174.324 176.094 -0.006 0.000 1.039 347 V CA -1.188 61.110 62.300 -0.002 0.000 1.055 347 V CB 0.753 32.575 31.823 -0.002 0.000 0.969 347 V HN 0.828 nan 8.190 nan 0.000 0.482 348 P HA 0.081 nan 4.420 nan 0.000 0.270 348 P C 0.571 177.870 177.300 -0.001 0.000 1.227 348 P CA 0.096 63.192 63.100 -0.007 0.000 0.788 348 P CB 0.502 32.196 31.700 -0.010 0.000 0.926 349 S N -1.018 114.682 115.700 0.000 0.000 2.549 349 S HA 0.245 4.715 4.470 -0.000 0.000 0.225 349 S C 1.070 175.679 174.600 0.015 0.000 1.039 349 S CA 0.059 58.262 58.200 0.005 0.000 0.942 349 S CB -0.524 62.675 63.200 -0.003 0.000 0.881 349 S HN 0.535 nan 8.310 nan 0.000 0.503 350 G N 2.346 111.157 108.800 0.018 0.000 2.611 350 G HA2 0.517 4.477 3.960 -0.000 0.000 0.273 350 G HA3 0.517 4.477 3.960 -0.000 0.000 0.273 350 G C -2.866 172.058 174.900 0.040 0.000 1.305 350 G CA -1.397 43.719 45.100 0.027 0.000 1.010 350 G HN 0.265 nan 8.290 nan 0.000 0.509 351 P HA 0.306 nan 4.420 nan 0.000 0.272 351 P C 0.991 178.335 177.300 0.073 0.000 1.240 351 P CA 1.078 64.216 63.100 0.062 0.000 0.791 351 P CB 0.500 32.237 31.700 0.063 0.000 0.978 352 G N 0.338 109.191 108.800 0.089 0.000 2.582 352 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.288 352 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.288 352 G C 0.828 175.785 174.900 0.094 0.000 1.247 352 G CA 0.255 45.419 45.100 0.106 0.000 0.972 352 G HN 0.495 nan 8.290 nan 0.000 0.557 353 L N 1.897 123.179 121.223 0.098 0.000 2.456 353 L HA 0.270 4.610 4.340 -0.000 0.000 0.224 353 L C 2.409 179.303 176.870 0.040 0.000 1.148 353 L CA 1.195 56.076 54.840 0.069 0.000 0.825 353 L CB -0.705 41.402 42.059 0.081 0.000 0.937 353 L HN 2.068 nan 8.230 nan 0.000 0.450 354 G N 0.735 109.562 108.800 0.043 0.000 2.160 354 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 354 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 354 G C 0.079 174.983 174.900 0.006 0.000 1.022 354 G CA 0.223 45.337 45.100 0.024 0.000 0.741 354 G HN 0.304 nan 8.290 nan 0.000 0.508 355 V N -3.480 116.436 119.914 0.004 0.000 3.001 355 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 355 V C 0.011 176.073 176.094 -0.053 0.000 1.099 355 V CA -0.443 61.838 62.300 -0.032 0.000 0.989 355 V CB 2.202 33.995 31.823 -0.051 0.000 1.040 355 V HN 1.006 nan 8.190 nan 0.000 0.434 356 S N 1.390 117.033 115.700 -0.095 0.000 2.659 356 S HA 0.656 5.126 4.470 -0.000 0.000 0.312 356 S C -0.780 173.679 174.600 -0.235 0.000 1.114 356 S CA -0.448 57.676 58.200 -0.127 0.000 1.063 356 S CB 1.214 64.373 63.200 -0.070 0.000 0.996 356 S HN 0.904 nan 8.310 nan 0.000 0.478 357 V N 4.886 124.545 119.914 -0.424 0.000 2.488 357 V HA 0.235 4.355 4.120 -0.000 0.000 0.277 357 V C 0.404 176.254 176.094 -0.406 0.000 1.046 357 V CA -0.563 61.368 62.300 -0.616 0.000 0.986 357 V CB 1.212 32.163 31.823 -1.454 0.000 0.989 357 V HN 0.827 nan 8.190 nan 0.000 0.475 358 D N 4.223 124.445 120.400 -0.296 0.000 2.422 358 D HA 0.106 4.746 4.640 -0.000 0.000 0.227 358 D C 1.116 177.291 176.300 -0.209 0.000 1.190 358 D CA -0.075 53.815 54.000 -0.184 0.000 0.905 358 D CB 0.925 41.657 40.800 -0.114 0.000 1.034 358 D HN 0.653 nan 8.370 nan 0.000 0.507 359 E N 1.921 122.010 120.200 -0.185 0.000 2.265 359 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 359 E C 0.802 177.325 176.600 -0.129 0.000 0.996 359 E CA 0.694 56.990 56.400 -0.174 0.000 0.832 359 E CB 0.436 30.105 29.700 -0.050 0.000 0.756 359 E HN 0.514 nan 8.360 nan 0.000 0.491 360 D N 0.775 121.123 120.400 -0.088 0.000 2.103 360 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 360 D C 1.698 177.958 176.300 -0.066 0.000 0.978 360 D CA 0.935 54.896 54.000 -0.064 0.000 0.829 360 D CB 0.013 40.779 40.800 -0.057 0.000 0.981 360 D HN 0.089 nan 8.370 nan 0.000 0.464 361 K N 0.357 120.718 120.400 -0.065 0.000 2.097 361 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 361 K C 2.088 178.713 176.600 0.042 0.000 1.049 361 K CA 0.325 56.605 56.287 -0.012 0.000 0.933 361 K CB -0.139 32.404 32.500 0.071 0.000 0.717 361 K HN 0.013 nan 8.250 nan 0.000 0.442 362 L N 1.626 122.807 121.223 -0.071 0.000 2.012 362 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 362 L C 2.096 178.865 176.870 -0.169 0.000 1.073 362 L CA 1.725 56.464 54.840 -0.167 0.000 0.748 362 L CB -0.312 41.492 42.059 -0.425 0.000 0.891 362 L HN 0.013 nan 8.230 nan 0.000 0.431 363 R N -1.547 118.862 120.500 -0.151 0.000 2.092 363 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 363 R C 2.417 178.699 176.300 -0.031 0.000 1.119 363 R CA 1.256 57.316 56.100 -0.066 0.000 0.970 363 R CB -0.602 29.690 30.300 -0.014 0.000 0.864 363 R HN 0.641 nan 8.270 nan 0.000 0.440 364 H N -0.334 118.643 119.070 -0.156 0.000 2.293 364 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 364 H C 1.260 176.437 175.328 -0.252 0.000 1.082 364 H CA 1.769 57.667 56.048 -0.250 0.000 1.308 364 H CB -0.022 29.485 29.762 -0.426 0.000 1.375 364 H HN 0.186 nan 8.280 nan 0.000 0.495 365 Y N 0.417 120.588 120.300 -0.214 0.000 2.509 365 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 365 Y C 2.739 178.555 175.900 -0.140 0.000 1.133 365 Y CA 0.752 58.711 58.100 -0.235 0.000 1.283 365 Y CB -0.363 38.047 38.460 -0.084 0.000 1.001 365 Y HN 0.349 nan 8.280 nan 0.000 0.555 366 A N -0.325 122.517 122.820 0.037 0.000 1.970 366 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 366 A C 2.568 180.171 177.584 0.032 0.000 1.170 366 A CA 1.323 53.412 52.037 0.086 0.000 0.645 366 A CB -1.164 17.934 19.000 0.164 0.000 0.816 366 A HN 0.418 nan 8.150 nan 0.000 0.447 367 G N -0.421 108.351 108.800 -0.046 0.000 2.408 367 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 367 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 367 G C 1.458 176.305 174.900 -0.087 0.000 1.150 367 G CA 1.147 46.210 45.100 -0.063 0.000 0.776 367 G HN 0.274 nan 8.290 nan 0.000 0.542 368 V N 1.197 121.017 119.914 -0.157 0.000 2.392 368 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 368 V C 1.737 177.814 176.094 -0.030 0.000 1.059 368 V CA 1.234 63.471 62.300 -0.104 0.000 1.051 368 V CB -0.548 31.227 31.823 -0.081 0.000 0.658 368 V HN 0.500 nan 8.190 nan 0.000 0.455 369 N N 0.000 118.697 118.700 -0.005 0.000 1.763 369 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 369 N CA 0.000 53.057 53.050 0.011 0.000 0.885 369 N CB 0.000 38.508 38.487 0.035 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667