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 1t5f_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGCPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.629 176.600 0.049 0.000 0.988 6 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 6 K CB 0.000 32.523 32.500 0.039 0.000 1.064 7 P HA 0.561 nan 4.420 nan 0.000 0.301 7 P C -0.972 176.350 177.300 0.037 0.000 1.350 7 P CA -0.749 62.383 63.100 0.053 0.000 0.941 7 P CB 0.965 32.680 31.700 0.025 0.000 1.128 8 I N 1.609 122.155 120.570 -0.040 0.000 2.474 8 I HA 0.434 4.604 4.170 0.000 0.000 0.294 8 I C 0.179 176.234 176.117 -0.102 0.000 1.005 8 I CA -0.811 60.396 61.300 -0.156 0.000 1.113 8 I CB 1.529 39.276 38.000 -0.420 0.000 1.289 8 I HN 0.453 nan 8.210 nan 0.000 0.436 9 E N 5.212 125.366 120.200 -0.077 0.000 2.216 9 E HA 0.498 4.849 4.350 0.000 0.000 0.260 9 E C -1.346 175.234 176.600 -0.033 0.000 0.880 9 E CA -0.595 55.786 56.400 -0.032 0.000 0.765 9 E CB 1.322 31.023 29.700 0.002 0.000 1.174 9 E HN 0.339 nan 8.360 nan 0.000 0.417 10 I N 5.313 125.870 120.570 -0.020 0.000 2.441 10 I HA 0.255 4.425 4.170 0.000 0.000 0.287 10 I C -0.297 175.833 176.117 0.023 0.000 1.049 10 I CA 0.089 61.385 61.300 -0.007 0.000 1.381 10 I CB 0.937 38.931 38.000 -0.011 0.000 1.409 10 I HN 0.541 nan 8.210 nan 0.000 0.523 11 I N 5.701 126.275 120.570 0.007 0.000 2.468 11 I HA 0.424 4.594 4.170 0.000 0.000 0.285 11 I C 0.421 176.555 176.117 0.029 0.000 1.039 11 I CA -0.513 60.782 61.300 -0.010 0.000 1.074 11 I CB 1.709 39.657 38.000 -0.088 0.000 1.228 11 I HN 0.644 nan 8.210 nan 0.000 0.436 12 G N 4.290 113.118 108.800 0.046 0.000 2.372 12 G HA2 0.599 4.559 3.960 0.000 0.000 0.283 12 G HA3 0.599 4.559 3.960 0.000 0.000 0.283 12 G C -0.279 174.690 174.900 0.115 0.000 1.177 12 G CA -0.363 44.780 45.100 0.071 0.000 0.842 12 G HN 0.739 nan 8.290 nan 0.000 0.503 13 A N 4.416 127.354 122.820 0.196 0.000 2.978 13 A HA 0.615 4.935 4.320 0.000 0.000 0.341 13 A C -2.213 175.622 177.584 0.418 0.000 1.105 13 A CA -1.298 50.973 52.037 0.391 0.000 0.819 13 A CB 1.117 20.314 19.000 0.329 0.000 1.080 13 A HN 0.472 nan 8.150 nan 0.000 0.476 14 P HA 0.195 nan 4.420 nan 0.000 0.241 14 P C -0.979 176.589 177.300 0.447 0.000 1.760 14 P CA 0.336 63.630 63.100 0.324 0.000 1.081 14 P CB -0.514 31.315 31.700 0.215 0.000 1.975 15 F N 2.242 122.287 119.950 0.158 0.000 2.551 15 F HA 0.412 4.939 4.527 0.000 0.000 0.316 15 F C 0.813 176.615 175.800 0.003 0.000 1.089 15 F CA -0.449 57.555 58.000 0.006 0.000 0.915 15 F CB 2.290 41.110 39.000 -0.300 0.000 1.186 15 F HN 0.071 nan 8.300 nan 0.000 0.456 16 S N 1.893 117.207 115.700 -0.644 0.000 2.787 16 S HA 0.168 4.638 4.470 0.000 0.000 0.255 16 S C 0.890 175.183 174.600 -0.511 0.000 1.051 16 S CA -0.366 57.593 58.200 -0.401 0.000 1.124 16 S CB 0.009 63.093 63.200 -0.193 0.000 1.104 16 S HN 0.586 nan 8.310 nan 0.000 0.623 17 K N 2.076 121.865 120.400 -1.019 0.000 2.515 17 K HA 0.216 4.536 4.320 0.000 0.000 0.196 17 K C 1.752 178.267 176.600 -0.141 0.000 1.038 17 K CA 0.883 56.868 56.287 -0.503 0.000 0.967 17 K CB -0.743 31.491 32.500 -0.443 0.000 0.780 17 K HN 0.552 nan 8.250 nan 0.000 0.483 18 G N -0.274 108.498 108.800 -0.047 0.000 2.679 18 G HA2 -0.056 3.905 3.960 0.000 0.000 0.212 18 G HA3 -0.056 3.905 3.960 0.000 0.000 0.212 18 G C 0.298 175.232 174.900 0.057 0.000 1.137 18 G CA 0.619 45.787 45.100 0.115 0.000 0.787 18 G HN 0.420 nan 8.290 nan 0.000 0.534 19 C N -3.543 115.758 119.300 0.001 0.000 3.288 19 C HA 0.648 5.108 4.460 0.000 0.000 0.318 19 C C -1.672 173.306 174.990 -0.020 0.000 1.356 19 C CA -1.339 57.681 59.018 0.003 0.000 1.359 19 C CB 1.773 29.522 27.740 0.015 0.000 1.688 19 C HN 0.026 nan 8.230 nan 0.000 0.467 20 P HA -0.033 nan 4.420 nan 0.000 0.225 20 P C 0.121 177.411 177.300 -0.016 0.000 1.156 20 P CA 0.869 63.961 63.100 -0.013 0.000 0.787 20 P CB 0.202 31.900 31.700 -0.004 0.000 0.802 21 R N 0.987 121.480 120.500 -0.013 0.000 2.220 21 R HA 0.441 4.781 4.340 0.000 0.000 0.340 21 R C 0.946 177.236 176.300 -0.018 0.000 1.076 21 R CA -0.387 55.708 56.100 -0.009 0.000 0.920 21 R CB 0.649 30.951 30.300 0.002 0.000 1.062 21 R HN 0.046 nan 8.270 nan 0.000 0.469 22 G N 0.451 109.239 108.800 -0.021 0.000 2.594 22 G HA2 0.362 4.322 3.960 0.000 0.000 0.243 22 G HA3 0.362 4.322 3.960 0.000 0.000 0.243 22 G C 0.830 175.723 174.900 -0.011 0.000 1.229 22 G CA 0.431 45.515 45.100 -0.026 0.000 0.843 22 G HN 0.699 nan 8.290 nan 0.000 0.578 23 G N -1.170 107.625 108.800 -0.008 0.000 2.699 23 G HA2 -0.184 3.776 3.960 0.000 0.000 0.198 23 G HA3 -0.184 3.776 3.960 0.000 0.000 0.198 23 G C 1.388 176.297 174.900 0.016 0.000 1.033 23 G CA 0.744 45.848 45.100 0.006 0.000 0.728 23 G HN 1.646 nan 8.290 nan 0.000 0.484 24 V N 1.461 121.384 119.914 0.014 0.000 2.867 24 V HA -0.015 4.105 4.120 0.000 0.000 0.260 24 V C 2.571 178.694 176.094 0.048 0.000 1.099 24 V CA 2.452 64.771 62.300 0.032 0.000 1.122 24 V CB -0.537 31.308 31.823 0.036 0.000 0.708 24 V HN 0.686 nan 8.190 nan 0.000 0.490 25 E N 2.131 122.354 120.200 0.040 0.000 2.204 25 E HA -0.244 4.106 4.350 0.000 0.000 0.194 25 E C 1.745 178.389 176.600 0.074 0.000 0.989 25 E CA 1.335 57.780 56.400 0.076 0.000 0.824 25 E CB -0.422 29.315 29.700 0.062 0.000 0.756 25 E HN 0.673 nan 8.360 nan 0.000 0.477 26 K N 0.722 121.152 120.400 0.049 0.000 2.486 26 K HA 0.080 4.400 4.320 0.000 0.000 0.194 26 K C 2.003 178.629 176.600 0.042 0.000 1.033 26 K CA 0.466 56.778 56.287 0.042 0.000 1.004 26 K CB -0.048 32.470 32.500 0.030 0.000 0.798 26 K HN 0.264 nan 8.250 nan 0.000 0.495 27 G N 3.030 111.859 108.800 0.049 0.000 2.514 27 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 27 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 27 G C -1.016 173.910 174.900 0.042 0.000 1.198 27 G CA 0.712 45.839 45.100 0.044 0.000 0.780 27 G HN 0.224 nan 8.290 nan 0.000 0.565 28 P HA -0.064 nan 4.420 nan 0.000 0.215 28 P C 2.252 179.572 177.300 0.034 0.000 1.153 28 P CA 2.111 65.239 63.100 0.047 0.000 0.853 28 P CB -0.185 31.554 31.700 0.064 0.000 0.788 29 A N -0.014 122.827 122.820 0.034 0.000 1.877 29 A HA -0.152 4.168 4.320 0.000 0.000 0.216 29 A C 2.341 179.937 177.584 0.020 0.000 1.186 29 A CA 2.257 54.309 52.037 0.025 0.000 0.620 29 A CB -1.674 17.342 19.000 0.025 0.000 0.822 29 A HN 0.191 nan 8.150 nan 0.000 0.443 30 A N -0.350 122.483 122.820 0.022 0.000 1.908 30 A HA -0.061 4.259 4.320 0.000 0.000 0.218 30 A C 2.180 179.772 177.584 0.015 0.000 1.181 30 A CA 1.569 53.617 52.037 0.018 0.000 0.627 30 A CB -0.591 18.421 19.000 0.020 0.000 0.818 30 A HN 0.486 nan 8.150 nan 0.000 0.445 31 L N -1.314 119.917 121.223 0.015 0.000 2.056 31 L HA -0.140 4.200 4.340 0.000 0.000 0.207 31 L C 2.879 179.753 176.870 0.007 0.000 1.078 31 L CA 1.174 56.019 54.840 0.009 0.000 0.749 31 L CB -0.467 41.597 42.059 0.008 0.000 0.901 31 L HN 0.342 nan 8.230 nan 0.000 0.433 32 R N 0.117 120.622 120.500 0.009 0.000 2.092 32 R HA -0.162 4.178 4.340 0.000 0.000 0.231 32 R C 2.271 178.573 176.300 0.004 0.000 1.119 32 R CA 0.986 57.089 56.100 0.005 0.000 0.970 32 R CB -0.203 30.101 30.300 0.007 0.000 0.864 32 R HN 0.094 nan 8.270 nan 0.000 0.440 33 K N 0.993 121.398 120.400 0.007 0.000 2.152 33 K HA -0.086 4.234 4.320 0.000 0.000 0.206 33 K C 1.607 178.210 176.600 0.005 0.000 1.048 33 K CA 1.484 57.774 56.287 0.006 0.000 0.933 33 K CB -0.124 32.381 32.500 0.009 0.000 0.721 33 K HN 0.163 nan 8.250 nan 0.000 0.447 34 A N -0.805 122.018 122.820 0.006 0.000 2.235 34 A HA 0.261 4.581 4.320 0.000 0.000 0.208 34 A C 1.252 178.837 177.584 0.003 0.000 1.172 34 A CA 0.765 52.806 52.037 0.005 0.000 0.786 34 A CB -0.562 18.442 19.000 0.007 0.000 0.804 34 A HN 0.464 nan 8.150 nan 0.000 0.479 35 G N -1.385 107.416 108.800 0.001 0.000 2.132 35 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 35 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 35 G C 0.747 175.645 174.900 -0.005 0.000 0.989 35 G CA 0.554 45.654 45.100 -0.002 0.000 0.676 35 G HN 0.862 nan 8.290 nan 0.000 0.522 36 L N 0.733 121.953 121.223 -0.005 0.000 1.997 36 L HA -0.109 4.231 4.340 0.000 0.000 0.216 36 L C 2.856 179.716 176.870 -0.017 0.000 1.074 36 L CA 3.137 57.971 54.840 -0.009 0.000 0.763 36 L CB -0.862 41.193 42.059 -0.007 0.000 0.890 36 L HN 0.359 nan 8.230 nan 0.000 0.434 37 V N -0.447 119.456 119.914 -0.018 0.000 2.295 37 V HA -0.284 3.836 4.120 0.000 0.000 0.246 37 V C 2.586 178.664 176.094 -0.027 0.000 1.049 37 V CA 1.961 64.244 62.300 -0.028 0.000 1.024 37 V CB -0.757 31.052 31.823 -0.022 0.000 0.648 37 V HN 0.446 nan 8.190 nan 0.000 0.447 38 E N 0.345 120.535 120.200 -0.017 0.000 2.051 38 E HA -0.190 4.160 4.350 0.000 0.000 0.192 38 E C 2.214 178.807 176.600 -0.012 0.000 0.991 38 E CA 1.231 57.623 56.400 -0.013 0.000 0.799 38 E CB -0.333 29.362 29.700 -0.008 0.000 0.748 38 E HN 0.550 nan 8.360 nan 0.000 0.449 39 K N 0.102 120.496 120.400 -0.010 0.000 2.147 39 K HA -0.069 4.251 4.320 0.000 0.000 0.205 39 K C 2.059 178.652 176.600 -0.011 0.000 1.049 39 K CA 0.806 57.089 56.287 -0.007 0.000 0.936 39 K CB -0.138 32.358 32.500 -0.005 0.000 0.722 39 K HN 0.107 nan 8.250 nan 0.000 0.446 40 L N 0.944 122.152 121.223 -0.026 0.000 2.141 40 L HA -0.160 4.180 4.340 0.000 0.000 0.209 40 L C 1.981 178.829 176.870 -0.037 0.000 1.094 40 L CA 1.192 56.003 54.840 -0.049 0.000 0.763 40 L CB -0.156 41.839 42.059 -0.108 0.000 0.908 40 L HN 0.119 nan 8.230 nan 0.000 0.437 41 K N -0.063 120.321 120.400 -0.026 0.000 2.362 41 K HA -0.144 4.176 4.320 0.000 0.000 0.200 41 K C 1.578 178.182 176.600 0.006 0.000 1.046 41 K CA 0.834 57.114 56.287 -0.012 0.000 0.952 41 K CB 0.025 32.517 32.500 -0.013 0.000 0.753 41 K HN 0.387 nan 8.250 nan 0.000 0.466 42 E N 0.661 120.865 120.200 0.008 0.000 2.482 42 E HA -0.059 4.291 4.350 0.000 0.000 0.196 42 E C 0.746 177.363 176.600 0.029 0.000 1.047 42 E CA 0.512 56.922 56.400 0.017 0.000 0.869 42 E CB 0.184 29.891 29.700 0.013 0.000 0.836 42 E HN 0.341 nan 8.360 nan 0.000 0.520 43 T N -1.176 113.403 114.554 0.041 0.000 2.810 43 T HA 0.059 4.409 4.350 0.000 0.000 0.277 43 T C 1.070 175.831 174.700 0.102 0.000 0.973 43 T CA -0.649 61.498 62.100 0.080 0.000 0.949 43 T CB 1.159 70.101 68.868 0.123 0.000 1.075 43 T HN 0.115 nan 8.240 nan 0.000 0.537 44 E N -0.907 119.370 120.200 0.130 0.000 2.516 44 E HA 0.007 4.357 4.350 0.000 0.000 0.199 44 E C -0.650 175.939 176.600 -0.018 0.000 1.069 44 E CA 0.078 56.503 56.400 0.041 0.000 0.876 44 E CB -0.387 29.311 29.700 -0.004 0.000 0.843 44 E HN 0.632 nan 8.360 nan 0.000 0.530 45 Y N 1.062 121.357 120.300 -0.009 0.000 2.403 45 Y HA 0.276 4.826 4.550 0.000 0.000 0.323 45 Y C 0.634 176.495 175.900 -0.065 0.000 1.226 45 Y CA -1.231 56.844 58.100 -0.043 0.000 1.235 45 Y CB 0.889 39.283 38.460 -0.109 0.000 1.248 45 Y HN -0.098 nan 8.280 nan 0.000 0.489 46 N N 0.984 119.723 118.700 0.066 0.000 2.434 46 N HA 0.353 5.093 4.740 0.000 0.000 0.272 46 N C -1.538 173.968 175.510 -0.007 0.000 1.040 46 N CA -0.097 52.962 53.050 0.015 0.000 0.956 46 N CB 1.430 39.918 38.487 0.002 0.000 1.108 46 N HN 0.248 nan 8.380 nan 0.000 0.481 47 V N 3.266 123.162 119.914 -0.030 0.000 2.459 47 V HA 0.462 4.582 4.120 0.000 0.000 0.295 47 V C 0.272 176.342 176.094 -0.041 0.000 1.029 47 V CA -0.739 61.523 62.300 -0.062 0.000 0.874 47 V CB 1.933 33.706 31.823 -0.084 0.000 0.985 47 V HN 0.535 nan 8.190 nan 0.000 0.438 48 R N 2.508 122.985 120.500 -0.039 0.000 2.502 48 R HA 0.360 4.700 4.340 0.000 0.000 0.300 48 R C -1.567 174.729 176.300 -0.007 0.000 0.984 48 R CA -0.584 55.505 56.100 -0.018 0.000 0.882 48 R CB 1.631 31.928 30.300 -0.005 0.000 1.180 48 R HN 0.786 nan 8.270 nan 0.000 0.444 49 D N 2.223 122.619 120.400 -0.006 0.000 2.313 49 D HA 0.028 4.668 4.640 0.000 0.000 0.239 49 D C 0.520 176.841 176.300 0.035 0.000 1.142 49 D CA -0.003 54.005 54.000 0.012 0.000 0.847 49 D CB 0.834 41.632 40.800 -0.004 0.000 1.082 49 D HN 0.602 nan 8.370 nan 0.000 0.480 50 H N 3.693 122.744 119.070 -0.033 0.000 2.551 50 H HA 0.153 4.709 4.556 0.000 0.000 0.266 50 H C 0.872 176.177 175.328 -0.038 0.000 0.977 50 H CA 1.162 57.190 56.048 -0.034 0.000 1.163 50 H CB 0.157 29.900 29.762 -0.032 0.000 1.381 50 H HN 0.691 nan 8.280 nan 0.000 0.581 51 G N 0.945 109.794 108.800 0.082 0.000 2.725 51 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 51 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 51 G C -1.223 173.721 174.900 0.073 0.000 1.357 51 G CA -0.122 45.002 45.100 0.040 0.000 0.866 51 G HN 0.403 nan 8.290 nan 0.000 0.548 52 D N 0.369 120.782 120.400 0.022 0.000 2.168 52 D HA 0.543 5.183 4.640 0.000 0.000 0.246 52 D C 0.888 177.137 176.300 -0.086 0.000 1.050 52 D CA -0.314 53.681 54.000 -0.008 0.000 0.857 52 D CB 1.306 42.103 40.800 -0.005 0.000 1.169 52 D HN 0.523 nan 8.370 nan 0.000 0.453 53 L N 1.142 122.243 121.223 -0.203 0.000 2.426 53 L HA 0.364 4.704 4.340 0.000 0.000 0.271 53 L C 0.682 177.156 176.870 -0.660 0.000 1.169 53 L CA -0.563 54.011 54.840 -0.444 0.000 0.836 53 L CB 0.544 42.200 42.059 -0.671 0.000 1.112 53 L HN 0.312 nan 8.230 nan 0.000 0.465 54 A N 4.004 126.537 122.820 -0.479 0.000 2.252 54 A HA 0.615 4.935 4.320 0.000 0.000 0.309 54 A C -0.799 176.563 177.584 -0.371 0.000 1.285 54 A CA -0.373 51.467 52.037 -0.330 0.000 0.900 54 A CB -0.108 18.807 19.000 -0.142 0.000 1.157 54 A HN 0.453 nan 8.150 nan 0.000 0.536 55 F N 2.553 122.537 119.950 0.055 0.000 2.410 55 F HA 0.392 4.919 4.527 0.000 0.000 0.349 55 F C 0.661 176.498 175.800 0.061 0.000 1.117 55 F CA -0.771 57.260 58.000 0.052 0.000 1.104 55 F CB 1.512 40.587 39.000 0.125 0.000 1.122 55 F HN 0.438 nan 8.300 nan 0.000 0.483 56 V N 0.415 120.451 119.914 0.204 0.000 2.508 56 V HA 0.213 4.334 4.120 0.000 0.000 0.281 56 V C 0.092 176.271 176.094 0.143 0.000 1.041 56 V CA -0.738 61.638 62.300 0.126 0.000 1.016 56 V CB 0.612 32.475 31.823 0.067 0.000 0.984 56 V HN 0.571 nan 8.190 nan 0.000 0.478 57 D N 3.465 123.940 120.400 0.124 0.000 2.312 57 D HA 0.266 4.906 4.640 0.000 0.000 0.252 57 D C -0.266 176.082 176.300 0.081 0.000 1.150 57 D CA -0.024 54.045 54.000 0.116 0.000 0.870 57 D CB 1.943 42.801 40.800 0.097 0.000 1.153 57 D HN 0.518 nan 8.370 nan 0.000 0.457 58 V N 7.093 127.055 119.914 0.080 0.000 2.387 58 V HA 0.139 4.259 4.120 0.000 0.000 0.260 58 V C -1.567 174.561 176.094 0.057 0.000 1.054 58 V CA -1.162 61.174 62.300 0.060 0.000 0.967 58 V CB 0.625 32.481 31.823 0.056 0.000 1.036 58 V HN 0.449 nan 8.190 nan 0.000 0.481 59 P HA 0.107 nan 4.420 nan 0.000 0.271 59 P C 0.187 177.514 177.300 0.045 0.000 1.218 59 P CA -0.101 63.025 63.100 0.043 0.000 0.780 59 P CB 0.397 32.119 31.700 0.036 0.000 0.901 60 N N 0.157 118.883 118.700 0.044 0.000 2.740 60 N HA -0.168 4.572 4.740 0.000 0.000 0.248 60 N C -0.493 175.051 175.510 0.058 0.000 1.062 60 N CA 0.753 53.831 53.050 0.047 0.000 0.704 60 N CB -1.763 36.749 38.487 0.043 0.000 0.968 60 N HN 0.482 nan 8.380 nan 0.000 0.547 61 D N 0.255 120.693 120.400 0.063 0.000 2.551 61 D HA 0.145 4.785 4.640 0.000 0.000 0.223 61 D C -0.479 175.873 176.300 0.087 0.000 1.144 61 D CA 0.149 54.197 54.000 0.079 0.000 1.025 61 D CB -0.185 40.665 40.800 0.083 0.000 1.085 61 D HN 0.196 nan 8.370 nan 0.000 0.506 62 S N 3.767 119.521 115.700 0.091 0.000 2.562 62 S HA 0.237 4.707 4.470 0.000 0.000 0.281 62 S C -2.040 172.636 174.600 0.127 0.000 1.333 62 S CA -1.065 57.191 58.200 0.094 0.000 1.052 62 S CB 0.899 64.152 63.200 0.088 0.000 0.884 62 S HN 0.435 nan 8.310 nan 0.000 0.506 63 P HA 0.110 nan 4.420 nan 0.000 0.271 63 P C -0.856 176.556 177.300 0.187 0.000 1.216 63 P CA -0.306 62.880 63.100 0.143 0.000 0.776 63 P CB 0.281 32.036 31.700 0.090 0.000 0.881 64 F N 4.073 124.072 119.950 0.082 0.000 2.334 64 F HA 0.159 4.686 4.527 0.000 0.000 0.365 64 F C 1.347 177.185 175.800 0.062 0.000 1.124 64 F CA 0.311 58.360 58.000 0.082 0.000 1.166 64 F CB -0.123 38.946 39.000 0.115 0.000 1.355 64 F HN 0.566 nan 8.300 nan 0.000 0.532 65 Q N 2.342 121.956 119.800 -0.309 0.000 1.802 65 Q HA -0.359 3.981 4.340 0.000 0.000 0.335 65 Q C 1.139 177.085 176.000 -0.090 0.000 0.998 65 Q CA 2.323 57.963 55.803 -0.271 0.000 0.959 65 Q CB -1.423 27.059 28.738 -0.426 0.000 2.323 65 Q HN 0.687 nan 8.270 nan 0.000 0.689 66 I N 0.620 121.163 120.570 -0.046 0.000 3.081 66 I HA 0.033 4.203 4.170 0.000 0.000 0.274 66 I C 0.575 176.726 176.117 0.057 0.000 1.178 66 I CA 0.132 61.434 61.300 0.004 0.000 1.460 66 I CB 0.634 38.632 38.000 -0.003 0.000 1.137 66 I HN 0.097 nan 8.210 nan 0.000 0.443 67 V N 3.784 123.766 119.914 0.113 0.000 2.506 67 V HA -0.114 4.006 4.120 0.000 0.000 0.296 67 V C 0.324 176.519 176.094 0.168 0.000 1.004 67 V CA 0.582 62.983 62.300 0.168 0.000 1.150 67 V CB -0.720 31.272 31.823 0.281 0.000 0.911 67 V HN 0.256 nan 8.190 nan 0.000 0.476 68 K N 4.576 125.053 120.400 0.130 0.000 2.118 68 K HA 0.343 4.663 4.320 0.000 0.000 0.267 68 K C 0.703 177.388 176.600 0.140 0.000 0.991 68 K CA -0.654 55.702 56.287 0.115 0.000 0.916 68 K CB 0.413 32.958 32.500 0.074 0.000 1.041 68 K HN 0.683 nan 8.250 nan 0.000 0.455 69 N N 1.323 120.101 118.700 0.131 0.000 2.708 69 N HA -0.152 4.588 4.740 0.000 0.000 0.251 69 N C -1.853 173.776 175.510 0.198 0.000 1.017 69 N CA 0.501 53.636 53.050 0.142 0.000 0.742 69 N CB -0.980 37.575 38.487 0.113 0.000 0.943 69 N HN 0.574 nan 8.380 nan 0.000 0.539 70 P HA -0.203 nan 4.420 nan 0.000 0.215 70 P C 1.338 178.761 177.300 0.205 0.000 1.157 70 P CA 1.433 64.737 63.100 0.341 0.000 0.874 70 P CB 0.101 32.000 31.700 0.332 0.000 0.790 71 R N -0.138 120.429 120.500 0.112 0.000 2.075 71 R HA -0.019 4.321 4.340 0.000 0.000 0.232 71 R C 2.787 179.078 176.300 -0.015 0.000 1.126 71 R CA 1.635 57.744 56.100 0.015 0.000 0.963 71 R CB -0.839 29.489 30.300 0.046 0.000 0.858 71 R HN 0.203 nan 8.270 nan 0.000 0.435 72 S N 0.311 116.052 115.700 0.069 0.000 2.368 72 S HA -0.098 4.372 4.470 0.000 0.000 0.225 72 S C 2.096 176.750 174.600 0.089 0.000 1.030 72 S CA 1.231 59.501 58.200 0.118 0.000 0.999 72 S CB -0.110 63.210 63.200 0.200 0.000 0.844 72 S HN 0.068 nan 8.310 nan 0.000 0.459 73 V N 1.562 121.561 119.914 0.142 0.000 2.358 73 V HA -0.087 4.033 4.120 0.000 0.000 0.246 73 V C 2.627 178.534 176.094 -0.311 0.000 1.047 73 V CA 1.850 64.175 62.300 0.041 0.000 1.035 73 V CB -1.446 30.560 31.823 0.305 0.000 0.658 73 V HN 0.577 nan 8.190 nan 0.000 0.452 74 G N -0.122 108.314 108.800 -0.607 0.000 2.418 74 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 74 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 74 G C 1.612 176.325 174.900 -0.311 0.000 1.158 74 G CA 1.210 45.685 45.100 -1.040 0.000 0.771 74 G HN 0.450 nan 8.290 nan 0.000 0.545 75 K N 1.191 121.436 120.400 -0.259 0.000 2.031 75 K HA 0.218 4.539 4.320 0.000 0.000 0.205 75 K C 2.681 179.134 176.600 -0.245 0.000 1.049 75 K CA 1.435 57.599 56.287 -0.204 0.000 0.939 75 K CB -0.765 31.669 32.500 -0.109 0.000 0.717 75 K HN 0.142 nan 8.250 nan 0.000 0.438 76 A N 1.036 123.643 122.820 -0.355 0.000 1.940 76 A HA -0.165 4.155 4.320 0.000 0.000 0.219 76 A C 1.945 179.276 177.584 -0.422 0.000 1.176 76 A CA 1.828 53.535 52.037 -0.550 0.000 0.631 76 A CB -0.610 17.394 19.000 -1.660 0.000 0.814 76 A HN 0.417 nan 8.150 nan 0.000 0.446 77 N N -0.751 117.734 118.700 -0.357 0.000 2.354 77 N HA -0.113 4.627 4.740 0.000 0.000 0.179 77 N C 1.768 177.127 175.510 -0.250 0.000 1.021 77 N CA 1.247 54.232 53.050 -0.109 0.000 0.887 77 N CB -0.118 38.464 38.487 0.158 0.000 0.974 77 N HN 0.794 nan 8.380 nan 0.000 0.437 78 E N 1.236 121.046 120.200 -0.650 0.000 2.072 78 E HA -0.194 4.156 4.350 0.000 0.000 0.191 78 E C 1.936 178.120 176.600 -0.694 0.000 0.985 78 E CA 0.902 56.421 56.400 -1.469 0.000 0.801 78 E CB 0.047 28.874 29.700 -1.455 0.000 0.750 78 E HN 0.289 nan 8.360 nan 0.000 0.452 79 Q N 0.166 119.744 119.800 -0.369 0.000 2.084 79 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 79 Q C 2.337 178.269 176.000 -0.112 0.000 0.978 79 Q CA 1.390 57.086 55.803 -0.179 0.000 0.844 79 Q CB -0.104 28.614 28.738 -0.034 0.000 0.898 79 Q HN 0.361 nan 8.270 nan 0.000 0.426 80 L N 0.581 121.777 121.223 -0.044 0.000 2.083 80 L HA -0.052 4.288 4.340 0.000 0.000 0.209 80 L C 2.184 179.034 176.870 -0.033 0.000 1.083 80 L CA 2.153 56.999 54.840 0.009 0.000 0.752 80 L CB -0.851 41.254 42.059 0.076 0.000 0.899 80 L HN 0.239 nan 8.230 nan 0.000 0.433 81 A N -0.410 122.361 122.820 -0.081 0.000 1.933 81 A HA -0.099 4.221 4.320 0.000 0.000 0.218 81 A C 2.458 180.008 177.584 -0.056 0.000 1.175 81 A CA 1.805 53.825 52.037 -0.029 0.000 0.628 81 A CB -1.129 17.845 19.000 -0.043 0.000 0.814 81 A HN 0.591 nan 8.150 nan 0.000 0.444 82 A N -0.420 122.322 122.820 -0.130 0.000 1.858 82 A HA -0.023 4.297 4.320 0.000 0.000 0.216 82 A C 2.236 179.781 177.584 -0.064 0.000 1.190 82 A CA 1.881 53.860 52.037 -0.097 0.000 0.617 82 A CB -1.118 17.807 19.000 -0.124 0.000 0.827 82 A HN 0.431 nan 8.150 nan 0.000 0.443 83 V N -0.246 119.617 119.914 -0.084 0.000 2.287 83 V HA -0.267 3.853 4.120 0.000 0.000 0.248 83 V C 2.566 178.604 176.094 -0.093 0.000 1.053 83 V CA 2.158 64.389 62.300 -0.114 0.000 1.027 83 V CB -0.983 30.717 31.823 -0.205 0.000 0.646 83 V HN 0.366 nan 8.190 nan 0.000 0.447 84 V N 0.224 120.106 119.914 -0.053 0.000 2.407 84 V HA -0.243 3.877 4.120 0.000 0.000 0.248 84 V C 2.704 178.806 176.094 0.014 0.000 1.055 84 V CA 1.910 64.203 62.300 -0.012 0.000 1.049 84 V CB -1.154 30.700 31.823 0.051 0.000 0.662 84 V HN 0.566 nan 8.190 nan 0.000 0.455 85 A N -0.175 122.661 122.820 0.025 0.000 1.902 85 A HA -0.266 4.054 4.320 0.000 0.000 0.217 85 A C 2.179 179.771 177.584 0.012 0.000 1.181 85 A CA 2.110 54.168 52.037 0.035 0.000 0.623 85 A CB -0.485 18.533 19.000 0.031 0.000 0.818 85 A HN 0.545 nan 8.150 nan 0.000 0.443 86 E N -0.074 120.124 120.200 -0.003 0.000 2.017 86 E HA -0.167 4.183 4.350 0.000 0.000 0.193 86 E C 2.291 178.894 176.600 0.005 0.000 0.997 86 E CA 2.456 58.856 56.400 -0.001 0.000 0.804 86 E CB -0.565 29.134 29.700 -0.002 0.000 0.757 86 E HN 0.691 nan 8.360 nan 0.000 0.448 87 T N -1.401 113.151 114.554 -0.004 0.000 2.788 87 T HA -0.153 4.197 4.350 0.000 0.000 0.268 87 T C 1.799 176.507 174.700 0.014 0.000 1.044 87 T CA 1.089 63.192 62.100 0.004 0.000 1.139 87 T CB -0.249 68.611 68.868 -0.014 0.000 0.867 87 T HN 0.032 nan 8.240 nan 0.000 0.454 88 Q N 1.107 120.915 119.800 0.014 0.000 2.124 88 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 88 Q C 2.294 178.317 176.000 0.037 0.000 0.977 88 Q CA 1.615 57.445 55.803 0.044 0.000 0.850 88 Q CB -0.369 28.409 28.738 0.068 0.000 0.901 88 Q HN 0.676 nan 8.270 nan 0.000 0.429 89 K N 0.798 121.203 120.400 0.008 0.000 2.057 89 K HA -0.098 4.222 4.320 0.000 0.000 0.207 89 K C 1.299 177.905 176.600 0.010 0.000 1.049 89 K CA 1.186 57.469 56.287 -0.007 0.000 0.931 89 K CB 0.097 32.593 32.500 -0.006 0.000 0.714 89 K HN 0.099 nan 8.250 nan 0.000 0.440 90 N N 0.059 118.770 118.700 0.020 0.000 2.515 90 N HA 0.002 4.742 4.740 0.000 0.000 0.191 90 N C 0.399 175.931 175.510 0.036 0.000 1.182 90 N CA 1.127 54.191 53.050 0.024 0.000 0.879 90 N CB 0.618 39.118 38.487 0.022 0.000 0.984 90 N HN 0.471 nan 8.380 nan 0.000 0.453 91 G N 1.102 109.935 108.800 0.055 0.000 2.176 91 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 91 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 91 G C 0.279 175.224 174.900 0.074 0.000 1.024 91 G CA 0.843 45.992 45.100 0.083 0.000 0.755 91 G HN 0.532 nan 8.290 nan 0.000 0.507 92 T N -1.862 112.728 114.554 0.060 0.000 2.952 92 T HA 0.750 5.100 4.350 0.000 0.000 0.286 92 T C 0.399 175.123 174.700 0.039 0.000 1.024 92 T CA -1.053 61.074 62.100 0.046 0.000 1.029 92 T CB 1.974 70.858 68.868 0.025 0.000 1.094 92 T HN 0.501 nan 8.240 nan 0.000 0.515 93 I N 3.266 123.859 120.570 0.039 0.000 2.352 93 I HA 0.247 4.417 4.170 0.000 0.000 0.290 93 I C 0.852 176.964 176.117 -0.008 0.000 1.036 93 I CA -0.572 60.748 61.300 0.034 0.000 1.336 93 I CB 1.247 39.321 38.000 0.123 0.000 1.407 93 I HN 0.839 nan 8.210 nan 0.000 0.497 94 S N 6.103 121.776 115.700 -0.045 0.000 2.537 94 S HA 0.585 5.055 4.470 0.000 0.000 0.275 94 S C -0.448 174.149 174.600 -0.005 0.000 1.272 94 S CA -0.718 57.459 58.200 -0.039 0.000 1.050 94 S CB 1.676 64.842 63.200 -0.055 0.000 0.961 94 S HN 0.335 nan 8.310 nan 0.000 0.496 95 V N 3.714 123.633 119.914 0.007 0.000 2.380 95 V HA 0.325 4.445 4.120 0.000 0.000 0.286 95 V C -0.493 175.618 176.094 0.028 0.000 1.015 95 V CA -0.748 61.575 62.300 0.038 0.000 0.834 95 V CB 1.471 33.328 31.823 0.057 0.000 1.009 95 V HN 0.860 nan 8.190 nan 0.000 0.428 96 V N 6.593 126.532 119.914 0.042 0.000 2.383 96 V HA 0.421 4.541 4.120 0.000 0.000 0.275 96 V C 0.023 176.150 176.094 0.054 0.000 1.036 96 V CA -0.387 61.948 62.300 0.058 0.000 0.889 96 V CB 1.516 33.396 31.823 0.096 0.000 0.985 96 V HN 0.622 nan 8.190 nan 0.000 0.459 97 L N 5.142 126.399 121.223 0.057 0.000 2.265 97 L HA 0.601 4.941 4.340 0.000 0.000 0.289 97 L C 0.968 177.884 176.870 0.076 0.000 1.033 97 L CA -0.201 54.669 54.840 0.050 0.000 0.814 97 L CB 1.153 43.237 42.059 0.043 0.000 1.203 97 L HN 0.750 nan 8.230 nan 0.000 0.423 98 G N 1.649 110.485 108.800 0.059 0.000 2.562 98 G HA2 0.553 4.513 3.960 0.000 0.000 0.275 98 G HA3 0.553 4.513 3.960 0.000 0.000 0.275 98 G C 0.146 175.101 174.900 0.091 0.000 1.196 98 G CA 0.183 45.331 45.100 0.079 0.000 0.908 98 G HN 0.704 nan 8.290 nan 0.000 0.524 99 G N -0.706 108.169 108.800 0.125 0.000 3.247 99 G HA2 0.499 4.459 3.960 0.000 0.000 0.163 99 G HA3 0.499 4.459 3.960 0.000 0.000 0.163 99 G C -0.457 174.513 174.900 0.116 0.000 1.206 99 G CA 0.113 45.289 45.100 0.127 0.000 0.918 99 G HN 0.837 nan 8.290 nan 0.000 0.625 100 D N -2.471 118.014 120.400 0.142 0.000 2.358 100 D HA 0.110 4.750 4.640 0.000 0.000 0.244 100 D C 0.816 177.250 176.300 0.222 0.000 1.163 100 D CA -0.304 53.788 54.000 0.154 0.000 0.945 100 D CB 0.787 41.668 40.800 0.135 0.000 1.152 100 D HN 0.516 nan 8.370 nan 0.000 0.451 101 H N -0.849 118.302 119.070 0.136 0.000 2.560 101 H HA -0.108 4.448 4.556 0.000 0.000 0.283 101 H C 1.613 177.058 175.328 0.195 0.000 1.028 101 H CA 0.640 56.781 56.048 0.154 0.000 1.221 101 H CB 0.361 30.235 29.762 0.188 0.000 1.363 101 H HN 0.515 nan 8.280 nan 0.000 0.594 102 S N -0.255 115.624 115.700 0.299 0.000 2.447 102 S HA -0.141 4.329 4.470 0.000 0.000 0.233 102 S C 1.888 176.599 174.600 0.185 0.000 1.006 102 S CA 0.592 58.920 58.200 0.213 0.000 0.957 102 S CB -0.081 63.238 63.200 0.199 0.000 0.773 102 S HN 0.305 nan 8.310 nan 0.000 0.507 103 M N 1.643 121.359 119.600 0.193 0.000 2.632 103 M HA 0.224 4.704 4.480 0.000 0.000 0.256 103 M C 2.234 178.648 176.300 0.190 0.000 1.080 103 M CA 0.588 55.963 55.300 0.124 0.000 1.084 103 M CB -1.870 30.798 32.600 0.113 0.000 1.439 103 M HN 0.579 nan 8.290 nan 0.000 0.509 104 A N 0.193 123.175 122.820 0.270 0.000 2.066 104 A HA -0.058 4.262 4.320 0.000 0.000 0.218 104 A C 2.235 179.959 177.584 0.233 0.000 1.157 104 A CA 0.779 52.988 52.037 0.286 0.000 0.670 104 A CB -0.587 18.622 19.000 0.349 0.000 0.804 104 A HN 0.444 nan 8.150 nan 0.000 0.453 105 I N -0.338 120.357 120.570 0.207 0.000 2.113 105 I HA -0.229 3.941 4.170 0.000 0.000 0.238 105 I C 2.742 179.010 176.117 0.251 0.000 1.070 105 I CA 1.410 62.822 61.300 0.186 0.000 1.332 105 I CB -0.679 37.402 38.000 0.135 0.000 1.044 105 I HN 0.387 nan 8.210 nan 0.000 0.402 106 G N -0.571 108.393 108.800 0.273 0.000 2.402 106 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 106 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 106 G C 1.773 176.801 174.900 0.213 0.000 1.162 106 G CA 0.981 46.256 45.100 0.292 0.000 0.777 106 G HN 0.392 nan 8.290 nan 0.000 0.539 107 S N 0.276 116.092 115.700 0.193 0.000 2.359 107 S HA -0.078 4.392 4.470 0.000 0.000 0.224 107 S C 2.398 177.127 174.600 0.216 0.000 1.035 107 S CA 1.280 59.612 58.200 0.221 0.000 1.018 107 S CB -0.288 63.076 63.200 0.273 0.000 0.876 107 S HN 0.351 nan 8.310 nan 0.000 0.448 108 I N 0.855 121.474 120.570 0.082 0.000 2.353 108 I HA -0.079 4.091 4.170 0.000 0.000 0.248 108 I C 2.562 178.729 176.117 0.085 0.000 1.119 108 I CA 0.816 62.067 61.300 -0.081 0.000 1.417 108 I CB -0.448 37.457 38.000 -0.158 0.000 1.078 108 I HN 0.296 nan 8.210 nan 0.000 0.421 109 S N 1.018 116.814 115.700 0.159 0.000 2.356 109 S HA -0.126 4.345 4.470 0.000 0.000 0.223 109 S C 2.151 176.878 174.600 0.212 0.000 1.032 109 S CA 1.535 59.858 58.200 0.206 0.000 1.005 109 S CB -0.755 62.653 63.200 0.347 0.000 0.867 109 S HN 0.616 nan 8.310 nan 0.000 0.449 110 G N 0.385 109.313 108.800 0.214 0.000 2.418 110 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 110 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 110 G C 1.146 176.177 174.900 0.217 0.000 1.158 110 G CA 1.084 46.287 45.100 0.171 0.000 0.771 110 G HN 0.672 nan 8.290 nan 0.000 0.545 111 H N 0.542 119.696 119.070 0.140 0.000 2.353 111 H HA 0.021 4.578 4.556 0.000 0.000 0.300 111 H C 2.778 178.204 175.328 0.164 0.000 1.090 111 H CA 0.931 57.090 56.048 0.185 0.000 1.327 111 H CB 0.088 30.009 29.762 0.266 0.000 1.383 111 H HN 0.351 nan 8.280 nan 0.000 0.508 112 A N 0.930 123.866 122.820 0.194 0.000 2.067 112 A HA -0.132 4.188 4.320 0.000 0.000 0.219 112 A C 2.348 179.990 177.584 0.096 0.000 1.158 112 A CA 1.032 53.122 52.037 0.088 0.000 0.661 112 A CB -0.370 18.658 19.000 0.046 0.000 0.801 112 A HN 0.452 nan 8.150 nan 0.000 0.452 113 R N -0.846 119.721 120.500 0.111 0.000 2.096 113 R HA -0.074 4.266 4.340 0.000 0.000 0.235 113 R C 1.771 178.088 176.300 0.028 0.000 1.127 113 R CA 1.561 57.705 56.100 0.072 0.000 0.968 113 R CB -0.269 30.078 30.300 0.078 0.000 0.861 113 R HN 0.431 nan 8.270 nan 0.000 0.440 114 V N -1.064 118.860 119.914 0.016 0.000 2.685 114 V HA -0.059 4.061 4.120 0.000 0.000 0.244 114 V C 0.169 176.084 176.094 -0.300 0.000 1.054 114 V CA 1.056 63.268 62.300 -0.147 0.000 1.076 114 V CB -0.168 31.541 31.823 -0.190 0.000 0.725 114 V HN 0.284 nan 8.190 nan 0.000 0.467 115 H N 0.766 119.914 119.070 0.130 0.000 2.423 115 H HA 0.258 4.814 4.556 0.000 0.000 0.237 115 H C -1.790 173.546 175.328 0.013 0.000 1.391 115 H CA -1.556 54.540 56.048 0.079 0.000 1.453 115 H CB 1.096 30.930 29.762 0.120 0.000 1.484 115 H HN 0.150 nan 8.280 nan 0.000 0.505 116 P HA -0.178 nan 4.420 nan 0.000 0.221 116 P C 0.661 177.982 177.300 0.034 0.000 1.145 116 P CA 1.168 64.296 63.100 0.048 0.000 0.795 116 P CB 0.475 32.195 31.700 0.034 0.000 0.775 117 D N -0.124 120.306 120.400 0.050 0.000 2.325 117 D HA 0.031 4.671 4.640 0.000 0.000 0.225 117 D C 0.866 177.169 176.300 0.005 0.000 1.096 117 D CA -0.344 53.671 54.000 0.024 0.000 0.844 117 D CB -0.880 39.937 40.800 0.029 0.000 0.925 117 D HN 0.110 nan 8.370 nan 0.000 0.513 118 L N -0.624 120.591 121.223 -0.013 0.000 2.482 118 L HA 0.576 4.916 4.340 0.000 0.000 0.273 118 L C -0.012 176.841 176.870 -0.028 0.000 1.228 118 L CA -1.146 53.659 54.840 -0.058 0.000 0.827 118 L CB 0.074 42.007 42.059 -0.210 0.000 1.099 118 L HN 0.012 nan 8.230 nan 0.000 0.494 119 A N 1.964 124.787 122.820 0.004 0.000 2.380 119 A HA 0.844 5.165 4.320 0.000 0.000 0.315 119 A C -0.823 176.817 177.584 0.093 0.000 1.101 119 A CA -0.660 51.403 52.037 0.043 0.000 0.771 119 A CB 1.639 20.674 19.000 0.058 0.000 1.287 119 A HN 0.678 nan 8.150 nan 0.000 0.436 120 V N 2.252 122.231 119.914 0.108 0.000 2.495 120 V HA 0.419 4.539 4.120 0.000 0.000 0.298 120 V C -0.490 175.706 176.094 0.169 0.000 1.031 120 V CA -0.167 62.235 62.300 0.169 0.000 0.871 120 V CB 1.400 33.319 31.823 0.161 0.000 0.988 120 V HN 0.703 nan 8.190 nan 0.000 0.432 121 I N 4.451 125.139 120.570 0.198 0.000 2.359 121 I HA 0.288 4.458 4.170 0.000 0.000 0.284 121 I C -0.722 175.506 176.117 0.184 0.000 1.018 121 I CA -0.191 61.205 61.300 0.159 0.000 1.173 121 I CB 1.069 39.146 38.000 0.128 0.000 1.326 121 I HN 0.640 nan 8.210 nan 0.000 0.462 122 W N 8.171 129.437 121.300 -0.057 0.000 2.283 122 W HA 0.465 5.125 4.660 0.000 0.000 0.317 122 W C -1.381 175.136 176.519 -0.004 0.000 1.042 122 W CA -0.495 56.834 57.345 -0.027 0.000 1.348 122 W CB 1.500 30.856 29.460 -0.175 0.000 1.216 122 W HN 0.086 nan 8.180 nan 0.000 0.404 123 V N 7.134 126.951 119.914 -0.160 0.000 2.350 123 V HA 0.308 4.429 4.120 0.000 0.000 0.276 123 V C -0.152 175.807 176.094 -0.225 0.000 1.028 123 V CA 0.045 62.147 62.300 -0.330 0.000 0.860 123 V CB 1.146 32.345 31.823 -1.040 0.000 0.990 123 V HN 0.464 nan 8.190 nan 0.000 0.453 124 D N 3.110 123.552 120.400 0.070 0.000 2.683 124 D HA 0.436 5.076 4.640 0.000 0.000 0.246 124 D C 0.328 176.695 176.300 0.112 0.000 1.238 124 D CA 0.015 54.127 54.000 0.187 0.000 0.759 124 D CB 2.411 43.535 40.800 0.539 0.000 1.349 124 D HN 0.407 nan 8.370 nan 0.000 0.426 125 A N 1.124 123.923 122.820 -0.034 0.000 2.169 125 A HA 0.149 4.469 4.320 0.000 0.000 0.212 125 A C 0.223 177.537 177.584 -0.451 0.000 1.153 125 A CA 0.983 52.852 52.037 -0.280 0.000 0.756 125 A CB -0.311 18.428 19.000 -0.435 0.000 0.813 125 A HN 0.525 nan 8.150 nan 0.000 0.471 126 H N -2.468 116.687 119.070 0.142 0.000 2.731 126 H HA 0.419 4.975 4.556 0.000 0.000 0.368 126 H C 1.222 176.587 175.328 0.061 0.000 1.168 126 H CA 0.057 56.157 56.048 0.087 0.000 1.181 126 H CB 1.337 31.176 29.762 0.127 0.000 1.743 126 H HN 0.112 nan 8.280 nan 0.000 0.547 127 T N -2.659 111.869 114.554 -0.043 0.000 3.043 127 T HA -0.033 4.318 4.350 0.000 0.000 0.263 127 T C 0.194 174.822 174.700 -0.120 0.000 1.094 127 T CA 0.422 62.289 62.100 -0.388 0.000 1.127 127 T CB -0.203 68.306 68.868 -0.597 0.000 0.905 127 T HN 0.678 nan 8.240 nan 0.000 0.490 128 D N 0.308 120.726 120.400 0.030 0.000 2.737 128 D HA -0.148 4.492 4.640 0.000 0.000 0.233 128 D C 0.056 176.304 176.300 -0.087 0.000 1.155 128 D CA 0.397 54.416 54.000 0.030 0.000 0.667 128 D CB -1.638 39.259 40.800 0.162 0.000 1.060 128 D HN 0.601 nan 8.370 nan 0.000 0.427 129 I N -0.787 119.720 120.570 -0.105 0.000 3.856 129 I HA 0.026 4.196 4.170 0.000 0.000 0.330 129 I C 0.196 176.241 176.117 -0.121 0.000 1.546 129 I CA -0.298 60.928 61.300 -0.123 0.000 1.132 129 I CB 0.112 38.042 38.000 -0.118 0.000 1.157 129 I HN -0.117 nan 8.210 nan 0.000 0.440 130 N N 2.039 120.679 118.700 -0.100 0.000 2.492 130 N HA 0.087 4.827 4.740 0.000 0.000 0.260 130 N C 0.172 175.560 175.510 -0.202 0.000 1.215 130 N CA 0.468 53.451 53.050 -0.110 0.000 0.923 130 N CB 1.071 39.516 38.487 -0.071 0.000 1.092 130 N HN 0.282 nan 8.380 nan 0.000 0.448 131 T N -0.892 113.510 114.554 -0.254 0.000 2.912 131 T HA 0.362 4.712 4.350 0.000 0.000 0.280 131 T C -1.874 172.615 174.700 -0.351 0.000 0.989 131 T CA -1.734 60.067 62.100 -0.498 0.000 0.995 131 T CB 1.681 70.290 68.868 -0.433 0.000 1.077 131 T HN 0.138 nan 8.240 nan 0.000 0.531 132 P HA 0.043 nan 4.420 nan 0.000 0.221 132 P C 1.269 178.541 177.300 -0.047 0.000 1.145 132 P CA 0.806 63.828 63.100 -0.130 0.000 0.795 132 P CB -0.039 31.655 31.700 -0.011 0.000 0.775 133 L N -1.745 119.439 121.223 -0.064 0.000 2.307 133 L HA 0.005 4.345 4.340 0.000 0.000 0.211 133 L C 2.147 178.990 176.870 -0.045 0.000 1.099 133 L CA 1.680 56.503 54.840 -0.028 0.000 0.816 133 L CB -1.081 40.978 42.059 0.000 0.000 0.952 133 L HN 0.098 nan 8.230 nan 0.000 0.455 134 T N -4.321 110.194 114.554 -0.065 0.000 3.065 134 T HA 0.020 4.370 4.350 0.000 0.000 0.252 134 T C 0.948 175.619 174.700 -0.047 0.000 1.099 134 T CA -0.012 62.056 62.100 -0.054 0.000 1.063 134 T CB -0.635 68.203 68.868 -0.052 0.000 0.948 134 T HN 0.206 nan 8.240 nan 0.000 0.506 135 T N 1.521 116.045 114.554 -0.049 0.000 2.940 135 T HA 0.250 4.600 4.350 0.000 0.000 0.309 135 T C 1.036 175.722 174.700 -0.023 0.000 1.056 135 T CA -0.367 61.713 62.100 -0.033 0.000 1.137 135 T CB 1.177 70.032 68.868 -0.022 0.000 0.976 135 T HN 0.135 nan 8.240 nan 0.000 0.547 136 S N 1.290 116.979 115.700 -0.019 0.000 2.478 136 S HA 0.130 4.600 4.470 0.000 0.000 0.222 136 S C 1.112 175.706 174.600 -0.010 0.000 1.008 136 S CA -0.020 58.171 58.200 -0.016 0.000 0.928 136 S CB 0.014 63.206 63.200 -0.014 0.000 0.781 136 S HN 0.961 nan 8.310 nan 0.000 0.518 137 S N -0.164 115.533 115.700 -0.006 0.000 2.568 137 S HA 0.673 5.143 4.470 0.000 0.000 0.293 137 S C 0.634 175.240 174.600 0.010 0.000 1.089 137 S CA -0.507 57.694 58.200 0.002 0.000 0.945 137 S CB 1.608 64.808 63.200 0.000 0.000 1.077 137 S HN 0.134 nan 8.310 nan 0.000 0.485 138 G N 0.908 109.722 108.800 0.023 0.000 3.124 138 G HA2 0.081 4.041 3.960 0.000 0.000 0.212 138 G HA3 0.081 4.041 3.960 0.000 0.000 0.212 138 G C -0.005 174.927 174.900 0.054 0.000 1.181 138 G CA -0.510 44.616 45.100 0.043 0.000 0.803 138 G HN 0.678 nan 8.290 nan 0.000 0.529 139 N N 0.904 119.626 118.700 0.038 0.000 2.434 139 N HA 0.066 4.806 4.740 0.000 0.000 0.268 139 N C 1.211 176.754 175.510 0.055 0.000 1.256 139 N CA -0.021 53.055 53.050 0.044 0.000 0.914 139 N CB 1.712 40.213 38.487 0.025 0.000 1.088 139 N HN 0.063 nan 8.380 nan 0.000 0.478 140 L N 1.519 122.789 121.223 0.078 0.000 2.376 140 L HA -0.065 4.275 4.340 0.000 0.000 0.219 140 L C 2.116 179.040 176.870 0.089 0.000 1.133 140 L CA 0.517 55.403 54.840 0.077 0.000 0.816 140 L CB -0.131 41.981 42.059 0.089 0.000 0.933 140 L HN 0.585 nan 8.230 nan 0.000 0.449 141 A N -0.071 122.813 122.820 0.107 0.000 2.121 141 A HA -0.050 4.271 4.320 0.000 0.000 0.218 141 A C 2.080 179.742 177.584 0.130 0.000 1.154 141 A CA 1.394 53.519 52.037 0.146 0.000 0.679 141 A CB -0.655 18.430 19.000 0.141 0.000 0.795 141 A HN 0.416 nan 8.150 nan 0.000 0.458 142 G N -1.591 107.252 108.800 0.072 0.000 3.284 142 G HA2 0.292 4.252 3.960 0.000 0.000 0.236 142 G HA3 0.292 4.252 3.960 0.000 0.000 0.236 142 G C 0.866 175.785 174.900 0.032 0.000 1.158 142 G CA 0.205 45.330 45.100 0.042 0.000 0.774 142 G HN 0.589 nan 8.290 nan 0.000 0.545 143 Q N -0.640 119.195 119.800 0.057 0.000 2.140 143 Q HA 0.092 4.433 4.340 0.000 0.000 0.227 143 Q C -1.337 174.746 176.000 0.139 0.000 0.798 143 Q CA -0.833 55.008 55.803 0.064 0.000 0.987 143 Q CB 0.918 29.730 28.738 0.123 0.000 1.161 143 Q HN 0.202 nan 8.270 nan 0.000 0.480 144 P HA -0.255 nan 4.420 nan 0.000 0.216 144 P C 1.413 178.766 177.300 0.089 0.000 1.167 144 P CA 1.449 64.621 63.100 0.120 0.000 0.914 144 P CB 0.054 31.870 31.700 0.192 0.000 0.793 145 V N -0.415 119.430 119.914 -0.115 0.000 2.568 145 V HA -0.259 3.861 4.120 0.000 0.000 0.253 145 V C 2.463 178.507 176.094 -0.083 0.000 1.072 145 V CA 2.026 64.206 62.300 -0.200 0.000 1.084 145 V CB -1.879 29.692 31.823 -0.421 0.000 0.676 145 V HN 0.135 nan 8.190 nan 0.000 0.469 146 A N -0.160 122.612 122.820 -0.081 0.000 1.902 146 A HA -0.171 4.149 4.320 0.000 0.000 0.217 146 A C 1.956 179.457 177.584 -0.137 0.000 1.181 146 A CA 1.768 53.690 52.037 -0.192 0.000 0.623 146 A CB -0.682 18.041 19.000 -0.462 0.000 0.818 146 A HN 0.498 nan 8.150 nan 0.000 0.443 147 F N -0.423 119.466 119.950 -0.102 0.000 2.502 147 F HA 0.074 4.601 4.527 0.000 0.000 0.298 147 F C 1.776 177.563 175.800 -0.022 0.000 1.111 147 F CA 0.783 58.774 58.000 -0.016 0.000 1.445 147 F CB -0.161 38.767 39.000 -0.119 0.000 1.081 147 F HN 0.088 nan 8.300 nan 0.000 0.558 148 L N -0.928 120.371 121.223 0.126 0.000 2.513 148 L HA 0.121 4.461 4.340 0.000 0.000 0.222 148 L C 0.554 177.433 176.870 0.014 0.000 1.096 148 L CA 0.046 54.920 54.840 0.056 0.000 0.857 148 L CB -0.041 42.041 42.059 0.040 0.000 1.026 148 L HN -0.063 nan 8.230 nan 0.000 0.469 149 L N 0.697 121.920 121.223 -0.001 0.000 2.367 149 L HA 0.083 4.423 4.340 0.000 0.000 0.275 149 L C 1.240 178.102 176.870 -0.013 0.000 1.129 149 L CA 0.038 54.869 54.840 -0.015 0.000 0.839 149 L CB 1.307 43.349 42.059 -0.027 0.000 1.133 149 L HN 0.094 nan 8.230 nan 0.000 0.453 150 K N 1.792 122.181 120.400 -0.018 0.000 2.057 150 K HA -0.167 4.153 4.320 0.000 0.000 0.206 150 K C 1.373 177.956 176.600 -0.029 0.000 1.050 150 K CA 1.402 57.674 56.287 -0.024 0.000 0.935 150 K CB 0.124 32.612 32.500 -0.020 0.000 0.715 150 K HN 0.519 nan 8.250 nan 0.000 0.439 151 E N 0.387 120.572 120.200 -0.024 0.000 2.463 151 E HA -0.120 4.230 4.350 0.000 0.000 0.201 151 E C 0.717 177.304 176.600 -0.022 0.000 1.045 151 E CA 0.584 56.969 56.400 -0.025 0.000 0.872 151 E CB 0.125 29.810 29.700 -0.025 0.000 0.797 151 E HN 0.041 nan 8.360 nan 0.000 0.538 152 L N -0.052 121.163 121.223 -0.013 0.000 2.728 152 L HA 0.178 4.518 4.340 0.000 0.000 0.238 152 L C 0.169 177.021 176.870 -0.030 0.000 1.143 152 L CA -0.044 54.808 54.840 0.020 0.000 0.937 152 L CB 0.045 42.143 42.059 0.064 0.000 1.225 152 L HN -0.190 nan 8.230 nan 0.000 0.507 153 K N 0.244 120.589 120.400 -0.092 0.000 2.412 153 K HA 0.404 4.724 4.320 0.000 0.000 0.284 153 K C 1.304 177.774 176.600 -0.216 0.000 1.046 153 K CA 1.007 57.181 56.287 -0.188 0.000 0.999 153 K CB 0.051 32.477 32.500 -0.124 0.000 0.941 153 K HN 0.231 nan 8.250 nan 0.000 0.474 154 G N 3.960 112.547 108.800 -0.355 0.000 2.184 154 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 154 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 154 G C 0.568 175.349 174.900 -0.199 0.000 0.975 154 G CA 0.421 45.361 45.100 -0.267 0.000 0.642 154 G HN 0.611 nan 8.290 nan 0.000 0.536 155 K N -0.511 119.779 120.400 -0.183 0.000 2.404 155 K HA 0.330 4.650 4.320 0.000 0.000 0.194 155 K C 0.491 177.138 176.600 0.078 0.000 1.023 155 K CA 0.682 56.958 56.287 -0.019 0.000 1.094 155 K CB 0.042 32.575 32.500 0.056 0.000 0.841 155 K HN 0.819 nan 8.250 nan 0.000 0.523 156 F N 0.057 119.948 119.950 -0.098 0.000 2.619 156 F HA 0.514 5.041 4.527 0.000 0.000 0.308 156 F C -2.900 172.863 175.800 -0.062 0.000 1.097 156 F CA -2.988 54.958 58.000 -0.090 0.000 0.953 156 F CB 0.480 39.386 39.000 -0.156 0.000 1.287 156 F HN -0.247 nan 8.300 nan 0.000 0.446 157 P HA 0.035 nan 4.420 nan 0.000 0.267 157 P C -0.737 176.602 177.300 0.065 0.000 1.200 157 P CA 0.037 63.218 63.100 0.134 0.000 0.772 157 P CB 0.772 32.670 31.700 0.330 0.000 0.855 158 D N 1.008 121.380 120.400 -0.047 0.000 2.458 158 D HA 0.106 4.746 4.640 0.000 0.000 0.243 158 D C 0.150 176.296 176.300 -0.257 0.000 1.146 158 D CA 0.203 54.136 54.000 -0.112 0.000 0.877 158 D CB 0.831 41.580 40.800 -0.086 0.000 1.176 158 D HN 0.039 nan 8.370 nan 0.000 0.461 159 V N 4.143 123.943 119.914 -0.190 0.000 2.472 159 V HA 0.230 4.350 4.120 0.000 0.000 0.290 159 V C -2.084 173.958 176.094 -0.087 0.000 1.037 159 V CA -1.830 60.235 62.300 -0.392 0.000 0.908 159 V CB 1.489 33.297 31.823 -0.025 0.000 0.985 159 V HN 0.371 nan 8.190 nan 0.000 0.454 160 P HA 0.244 nan 4.420 nan 0.000 0.261 160 P C 0.872 178.231 177.300 0.099 0.000 1.203 160 P CA 1.339 64.435 63.100 -0.007 0.000 0.767 160 P CB 0.387 32.094 31.700 0.011 0.000 0.785 161 G N 2.097 110.925 108.800 0.047 0.000 2.195 161 G HA2 -0.270 3.690 3.960 0.000 0.000 0.224 161 G HA3 -0.270 3.690 3.960 0.000 0.000 0.224 161 G C 0.376 175.141 174.900 -0.226 0.000 0.990 161 G CA -0.450 44.597 45.100 -0.089 0.000 0.639 161 G HN 0.439 nan 8.290 nan 0.000 0.514 162 F N 1.900 121.853 119.950 0.005 0.000 2.668 162 F HA 0.286 4.813 4.527 0.000 0.000 0.301 162 F C 2.159 177.783 175.800 -0.294 0.000 1.106 162 F CA 0.653 58.524 58.000 -0.215 0.000 1.289 162 F CB 0.758 39.703 39.000 -0.092 0.000 1.006 162 F HN 0.224 nan 8.300 nan 0.000 0.535 163 S N 0.391 116.108 115.700 0.029 0.000 2.447 163 S HA -0.179 4.292 4.470 0.000 0.000 0.233 163 S C 1.797 176.412 174.600 0.025 0.000 1.006 163 S CA 0.707 58.921 58.200 0.023 0.000 0.957 163 S CB -0.849 62.390 63.200 0.064 0.000 0.773 163 S HN 0.694 nan 8.310 nan 0.000 0.507 164 W N 1.822 123.151 121.300 0.049 0.000 2.678 164 W HA 0.313 4.973 4.660 0.000 0.000 0.256 164 W C -0.261 176.295 176.519 0.061 0.000 1.280 164 W CA -0.413 56.952 57.345 0.033 0.000 1.345 164 W CB -0.918 28.542 29.460 -0.001 0.000 1.118 164 W HN -0.022 nan 8.180 nan 0.000 0.629 165 V N 3.318 122.777 119.914 -0.758 0.000 2.637 165 V HA 0.130 4.250 4.120 0.000 0.000 0.296 165 V C 0.276 176.255 176.094 -0.191 0.000 1.046 165 V CA 0.729 62.617 62.300 -0.687 0.000 1.066 165 V CB 0.936 32.333 31.823 -0.711 0.000 0.968 165 V HN -0.012 nan 8.190 nan 0.000 0.483 166 T N 6.596 121.105 114.554 -0.075 0.000 2.847 166 T HA 0.361 4.711 4.350 0.000 0.000 0.291 166 T C -2.588 172.108 174.700 -0.007 0.000 0.998 166 T CA -1.169 60.921 62.100 -0.017 0.000 0.967 166 T CB 1.537 70.423 68.868 0.031 0.000 0.954 166 T HN 0.433 nan 8.240 nan 0.000 0.441 167 P HA 0.168 nan 4.420 nan 0.000 0.257 167 P C 0.182 177.484 177.300 0.003 0.000 1.189 167 P CA 0.084 63.182 63.100 -0.005 0.000 0.780 167 P CB 0.411 32.098 31.700 -0.021 0.000 0.772 168 A N 5.355 128.183 122.820 0.013 0.000 2.014 168 A HA 0.115 4.435 4.320 0.000 0.000 0.210 168 A C 0.958 178.544 177.584 0.002 0.000 1.188 168 A CA 0.674 52.720 52.037 0.015 0.000 0.731 168 A CB -0.198 18.819 19.000 0.029 0.000 0.858 168 A HN 0.575 nan 8.150 nan 0.000 0.464 169 I N -0.860 119.707 120.570 -0.004 0.000 2.693 169 I HA 0.659 4.829 4.170 0.000 0.000 0.303 169 I C -0.221 175.888 176.117 -0.013 0.000 1.025 169 I CA -0.671 60.623 61.300 -0.011 0.000 1.086 169 I CB 1.368 39.359 38.000 -0.015 0.000 1.268 169 I HN 0.140 nan 8.210 nan 0.000 0.440 170 S N 3.566 119.259 115.700 -0.012 0.000 2.722 170 S HA 0.703 5.173 4.470 0.000 0.000 0.292 170 S C 1.188 175.786 174.600 -0.005 0.000 1.135 170 S CA -0.156 58.037 58.200 -0.011 0.000 1.003 170 S CB 1.444 64.638 63.200 -0.011 0.000 1.067 170 S HN 1.094 nan 8.310 nan 0.000 0.546 171 A N 0.807 123.628 122.820 0.001 0.000 2.024 171 A HA -0.076 4.244 4.320 0.000 0.000 0.220 171 A C 1.853 179.475 177.584 0.064 0.000 1.164 171 A CA 1.393 53.442 52.037 0.020 0.000 0.643 171 A CB -0.748 18.261 19.000 0.014 0.000 0.806 171 A HN 0.642 nan 8.150 nan 0.000 0.451 172 K N 0.538 120.968 120.400 0.050 0.000 2.365 172 K HA -0.017 4.303 4.320 0.000 0.000 0.199 172 K C 0.351 176.972 176.600 0.036 0.000 1.045 172 K CA 0.820 57.143 56.287 0.059 0.000 0.962 172 K CB -0.157 32.328 32.500 -0.025 0.000 0.759 172 K HN 0.544 nan 8.250 nan 0.000 0.469 173 D N -0.326 120.095 120.400 0.034 0.000 2.363 173 D HA 0.092 4.732 4.640 0.000 0.000 0.214 173 D C 0.121 176.459 176.300 0.064 0.000 1.093 173 D CA 0.001 54.018 54.000 0.029 0.000 0.837 173 D CB 0.675 41.476 40.800 0.001 0.000 0.948 173 D HN 0.147 nan 8.370 nan 0.000 0.507 174 I N 0.506 121.125 120.570 0.081 0.000 2.608 174 I HA 0.317 4.487 4.170 0.000 0.000 0.295 174 I C -1.541 174.604 176.117 0.047 0.000 1.049 174 I CA -0.802 60.505 61.300 0.011 0.000 1.063 174 I CB 2.383 40.289 38.000 -0.156 0.000 1.248 174 I HN -0.402 nan 8.210 nan 0.000 0.424 175 V N 7.207 127.134 119.914 0.021 0.000 2.577 175 V HA 0.402 4.522 4.120 0.000 0.000 0.303 175 V C -1.154 174.979 176.094 0.065 0.000 1.042 175 V CA -0.480 61.870 62.300 0.084 0.000 0.872 175 V CB 1.719 33.649 31.823 0.179 0.000 0.998 175 V HN 0.531 nan 8.190 nan 0.000 0.423 176 Y N 4.750 125.161 120.300 0.185 0.000 2.352 176 Y HA 0.702 5.253 4.550 0.000 0.000 0.326 176 Y C 0.280 176.316 175.900 0.226 0.000 1.166 176 Y CA -0.580 57.645 58.100 0.209 0.000 1.182 176 Y CB 1.520 40.068 38.460 0.146 0.000 1.216 176 Y HN 0.409 nan 8.280 nan 0.000 0.474 177 I N 1.262 122.045 120.570 0.354 0.000 2.571 177 I HA 0.436 4.606 4.170 0.000 0.000 0.289 177 I C 0.354 176.553 176.117 0.138 0.000 1.115 177 I CA -0.509 60.918 61.300 0.213 0.000 1.045 177 I CB 2.167 40.207 38.000 0.067 0.000 1.238 177 I HN 0.803 nan 8.210 nan 0.000 0.424 178 G N 5.082 113.956 108.800 0.122 0.000 2.179 178 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 178 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 178 G C 0.125 175.049 174.900 0.040 0.000 0.990 178 G CA -0.656 44.484 45.100 0.067 0.000 0.646 178 G HN 0.468 nan 8.290 nan 0.000 0.517 179 L N 0.393 121.644 121.223 0.048 0.000 2.559 179 L HA 0.311 4.651 4.340 0.000 0.000 0.282 179 L C 1.707 178.543 176.870 -0.056 0.000 1.232 179 L CA 1.367 56.182 54.840 -0.041 0.000 0.885 179 L CB 0.355 42.350 42.059 -0.106 0.000 1.131 179 L HN 0.602 nan 8.230 nan 0.000 0.498 180 R N 0.329 120.768 120.500 -0.101 0.000 2.371 180 R HA 0.140 4.480 4.340 0.000 0.000 0.261 180 R C -0.717 175.531 176.300 -0.087 0.000 0.768 180 R CA -0.362 55.690 56.100 -0.079 0.000 0.992 180 R CB 0.263 30.531 30.300 -0.054 0.000 1.687 180 R HN 0.521 nan 8.270 nan 0.000 0.463 181 D N 1.383 121.718 120.400 -0.109 0.000 2.517 181 D HA 0.245 4.885 4.640 0.000 0.000 0.263 181 D C -1.412 174.902 176.300 0.024 0.000 1.233 181 D CA -0.255 53.728 54.000 -0.027 0.000 0.849 181 D CB 1.691 42.501 40.800 0.018 0.000 1.261 181 D HN 0.067 nan 8.370 nan 0.000 0.516 182 V N 2.523 122.416 119.914 -0.035 0.000 2.417 182 V HA 0.389 4.509 4.120 0.000 0.000 0.291 182 V C 0.407 176.486 176.094 -0.026 0.000 1.024 182 V CA -0.976 61.299 62.300 -0.042 0.000 0.861 182 V CB 1.707 33.468 31.823 -0.102 0.000 0.985 182 V HN 0.315 nan 8.190 nan 0.000 0.436 183 D N 5.649 126.046 120.400 -0.004 0.000 2.368 183 D HA 0.166 4.806 4.640 0.000 0.000 0.240 183 D C -1.449 174.859 176.300 0.014 0.000 1.169 183 D CA -1.394 52.605 54.000 -0.002 0.000 0.906 183 D CB 1.342 42.140 40.800 -0.003 0.000 1.187 183 D HN 0.244 nan 8.370 nan 0.000 0.435 184 P HA -0.111 nan 4.420 nan 0.000 0.215 184 P C 1.368 178.722 177.300 0.089 0.000 1.157 184 P CA 1.510 64.637 63.100 0.045 0.000 0.868 184 P CB 0.161 31.866 31.700 0.009 0.000 0.788 185 G N -0.045 108.781 108.800 0.043 0.000 2.421 185 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 185 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 185 G C 1.441 176.391 174.900 0.082 0.000 1.171 185 G CA 0.729 45.861 45.100 0.054 0.000 0.775 185 G HN 0.286 nan 8.290 nan 0.000 0.543 186 E N -0.555 119.662 120.200 0.028 0.000 2.077 186 E HA -0.167 4.183 4.350 0.000 0.000 0.193 186 E C 2.169 178.751 176.600 -0.029 0.000 0.989 186 E CA 0.818 57.204 56.400 -0.023 0.000 0.800 186 E CB -0.351 29.313 29.700 -0.061 0.000 0.746 186 E HN 0.584 nan 8.360 nan 0.000 0.452 187 H N -0.165 118.859 119.070 -0.077 0.000 2.352 187 H HA -0.200 4.356 4.556 0.000 0.000 0.299 187 H C 2.113 177.414 175.328 -0.046 0.000 1.097 187 H CA 1.747 57.733 56.048 -0.103 0.000 1.311 187 H CB -0.092 29.622 29.762 -0.080 0.000 1.377 187 H HN 0.224 nan 8.280 nan 0.000 0.504 188 Y N 1.365 121.603 120.300 -0.103 0.000 2.128 188 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 188 Y C 2.594 178.406 175.900 -0.146 0.000 1.154 188 Y CA 1.891 59.916 58.100 -0.126 0.000 1.149 188 Y CB -0.637 37.794 38.460 -0.049 0.000 0.976 188 Y HN 0.141 nan 8.280 nan 0.000 0.505 189 I N 0.629 121.118 120.570 -0.135 0.000 2.127 189 I HA -0.333 3.837 4.170 0.000 0.000 0.241 189 I C 2.555 178.534 176.117 -0.231 0.000 1.075 189 I CA 2.108 63.295 61.300 -0.188 0.000 1.334 189 I CB -0.685 37.276 38.000 -0.066 0.000 1.040 189 I HN 0.415 nan 8.210 nan 0.000 0.405 190 I N -1.081 119.359 120.570 -0.217 0.000 2.394 190 I HA -0.204 3.966 4.170 0.000 0.000 0.251 190 I C 2.333 178.337 176.117 -0.190 0.000 1.136 190 I CA 1.426 62.622 61.300 -0.173 0.000 1.425 190 I CB -0.450 37.426 38.000 -0.207 0.000 1.079 190 I HN 0.085 nan 8.210 nan 0.000 0.425 191 K N 1.359 121.563 120.400 -0.326 0.000 2.031 191 K HA -0.014 4.306 4.320 0.000 0.000 0.205 191 K C 2.182 178.622 176.600 -0.267 0.000 1.049 191 K CA 1.853 57.966 56.287 -0.290 0.000 0.939 191 K CB -0.895 31.365 32.500 -0.400 0.000 0.717 191 K HN 0.376 nan 8.250 nan 0.000 0.438 192 T N 2.107 116.421 114.554 -0.400 0.000 2.746 192 T HA -0.096 4.254 4.350 0.000 0.000 0.267 192 T C 1.721 176.295 174.700 -0.210 0.000 1.039 192 T CA 0.994 62.871 62.100 -0.372 0.000 1.142 192 T CB -0.103 68.401 68.868 -0.606 0.000 0.866 192 T HN -0.042 nan 8.240 nan 0.000 0.444 193 L N 0.408 121.526 121.223 -0.176 0.000 2.552 193 L HA 0.315 4.655 4.340 0.000 0.000 0.227 193 L C 1.840 178.676 176.870 -0.056 0.000 1.146 193 L CA 0.728 55.511 54.840 -0.095 0.000 0.858 193 L CB -0.977 41.038 42.059 -0.073 0.000 0.969 193 L HN 0.491 nan 8.230 nan 0.000 0.451 194 G N 0.175 108.936 108.800 -0.065 0.000 2.198 194 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 194 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 194 G C 0.375 175.277 174.900 0.003 0.000 1.042 194 G CA 0.052 45.132 45.100 -0.034 0.000 0.791 194 G HN 0.300 nan 8.290 nan 0.000 0.502 195 I N 0.079 120.665 120.570 0.027 0.000 2.556 195 I HA 0.182 4.352 4.170 0.000 0.000 0.284 195 I C 0.930 177.081 176.117 0.058 0.000 1.114 195 I CA -0.446 60.904 61.300 0.082 0.000 1.418 195 I CB 0.852 38.941 38.000 0.147 0.000 1.394 195 I HN 0.073 nan 8.210 nan 0.000 0.552 196 K N 7.528 127.884 120.400 -0.073 0.000 2.368 196 K HA 0.206 4.526 4.320 0.000 0.000 0.282 196 K C -1.148 175.389 176.600 -0.105 0.000 1.035 196 K CA 0.254 56.332 56.287 -0.349 0.000 0.973 196 K CB 0.324 32.301 32.500 -0.872 0.000 0.957 196 K HN 0.428 nan 8.250 nan 0.000 0.474 197 Y N 1.070 121.219 120.300 -0.252 0.000 2.609 197 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 197 Y C -1.591 174.099 175.900 -0.350 0.000 1.129 197 Y CA -1.640 56.404 58.100 -0.093 0.000 1.040 197 Y CB 0.976 39.438 38.460 0.003 0.000 1.310 197 Y HN 0.309 nan 8.280 nan 0.000 0.460 198 F N 2.255 122.316 119.950 0.184 0.000 2.646 198 F HA 0.535 5.062 4.527 0.000 0.000 0.364 198 F C 0.259 176.149 175.800 0.151 0.000 1.137 198 F CA -0.698 57.359 58.000 0.095 0.000 1.085 198 F CB 1.611 40.622 39.000 0.019 0.000 1.331 198 F HN 0.726 nan 8.300 nan 0.000 0.472 199 S N 2.231 118.095 115.700 0.273 0.000 2.634 199 S HA 0.228 4.698 4.470 0.000 0.000 0.261 199 S C 1.445 176.118 174.600 0.122 0.000 1.271 199 S CA -0.811 57.483 58.200 0.157 0.000 0.985 199 S CB 0.788 64.051 63.200 0.105 0.000 0.968 199 S HN 0.487 nan 8.310 nan 0.000 0.568 200 M N 1.276 120.919 119.600 0.071 0.000 2.260 200 M HA -0.089 4.391 4.480 0.000 0.000 0.261 200 M C 2.491 178.826 176.300 0.058 0.000 1.066 200 M CA 2.099 57.435 55.300 0.059 0.000 1.082 200 M CB -2.404 30.217 32.600 0.036 0.000 1.388 200 M HN 1.036 nan 8.290 nan 0.000 0.419 201 T N -1.127 113.461 114.554 0.056 0.000 2.867 201 T HA -0.136 4.214 4.350 0.000 0.000 0.268 201 T C 1.600 176.335 174.700 0.059 0.000 1.057 201 T CA 1.608 63.737 62.100 0.048 0.000 1.136 201 T CB 0.063 68.953 68.868 0.036 0.000 0.874 201 T HN 0.275 nan 8.240 nan 0.000 0.466 202 E N 0.644 120.898 120.200 0.090 0.000 2.152 202 E HA 0.052 4.402 4.350 0.000 0.000 0.192 202 E C 2.351 179.024 176.600 0.120 0.000 0.983 202 E CA 0.765 57.233 56.400 0.113 0.000 0.818 202 E CB -0.480 29.316 29.700 0.160 0.000 0.758 202 E HN 0.413 nan 8.360 nan 0.000 0.467 203 V N 1.524 121.503 119.914 0.108 0.000 2.358 203 V HA -0.238 3.883 4.120 0.000 0.000 0.246 203 V C 1.460 177.571 176.094 0.028 0.000 1.047 203 V CA 1.894 64.227 62.300 0.055 0.000 1.035 203 V CB -0.423 31.429 31.823 0.047 0.000 0.658 203 V HN 0.216 nan 8.190 nan 0.000 0.452 204 D N -0.039 120.382 120.400 0.035 0.000 2.117 204 D HA -0.165 4.475 4.640 0.000 0.000 0.198 204 D C 2.165 178.475 176.300 0.016 0.000 0.982 204 D CA 1.450 55.463 54.000 0.022 0.000 0.828 204 D CB -0.168 40.646 40.800 0.024 0.000 0.967 204 D HN 0.439 nan 8.370 nan 0.000 0.464 205 K N 0.440 120.855 120.400 0.024 0.000 2.025 205 K HA -0.059 4.261 4.320 0.000 0.000 0.207 205 K C 2.083 178.692 176.600 0.014 0.000 1.049 205 K CA 0.855 57.154 56.287 0.019 0.000 0.933 205 K CB -0.028 32.486 32.500 0.025 0.000 0.714 205 K HN 0.107 nan 8.250 nan 0.000 0.438 206 L N -0.232 121.004 121.223 0.021 0.000 2.354 206 L HA 0.218 4.558 4.340 0.000 0.000 0.212 206 L C 0.717 177.573 176.870 -0.024 0.000 1.091 206 L CA 0.232 55.077 54.840 0.009 0.000 0.828 206 L CB -0.021 42.059 42.059 0.034 0.000 0.973 206 L HN 0.507 nan 8.230 nan 0.000 0.461 207 G N 0.447 109.226 108.800 -0.034 0.000 2.777 207 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 207 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 207 G C 0.076 174.909 174.900 -0.111 0.000 1.177 207 G CA -0.255 44.801 45.100 -0.074 0.000 0.775 207 G HN 0.009 nan 8.290 nan 0.000 0.613 208 I N 2.420 122.901 120.570 -0.149 0.000 2.335 208 I HA 0.012 4.182 4.170 0.000 0.000 0.251 208 I C 2.573 178.569 176.117 -0.203 0.000 1.129 208 I CA 3.125 64.326 61.300 -0.165 0.000 1.402 208 I CB -0.565 37.347 38.000 -0.148 0.000 1.069 208 I HN 0.940 nan 8.210 nan 0.000 0.424 209 G N -0.135 108.468 108.800 -0.328 0.000 2.446 209 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 209 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 209 G C 1.743 176.612 174.900 -0.052 0.000 1.168 209 G CA 1.056 46.023 45.100 -0.222 0.000 0.771 209 G HN 0.327 nan 8.290 nan 0.000 0.551 210 K N 0.277 120.630 120.400 -0.079 0.000 2.155 210 K HA 0.098 4.418 4.320 0.000 0.000 0.203 210 K C 2.466 178.996 176.600 -0.117 0.000 1.052 210 K CA 0.741 56.996 56.287 -0.053 0.000 0.948 210 K CB -0.557 31.925 32.500 -0.029 0.000 0.728 210 K HN 0.165 nan 8.250 nan 0.000 0.448 211 V N 0.801 120.595 119.914 -0.200 0.000 2.287 211 V HA -0.271 3.850 4.120 0.000 0.000 0.248 211 V C 2.276 178.043 176.094 -0.544 0.000 1.053 211 V CA 1.717 63.728 62.300 -0.482 0.000 1.027 211 V CB -0.430 31.107 31.823 -0.477 0.000 0.646 211 V HN 0.346 nan 8.190 nan 0.000 0.447 212 M N -0.825 118.570 119.600 -0.341 0.000 2.175 212 M HA -0.131 4.349 4.480 0.000 0.000 0.264 212 M C 2.090 178.108 176.300 -0.471 0.000 1.063 212 M CA 1.376 56.386 55.300 -0.483 0.000 1.119 212 M CB -1.242 31.198 32.600 -0.268 0.000 1.377 212 M HN 0.434 nan 8.290 nan 0.000 0.415 213 E N 0.362 120.471 120.200 -0.152 0.000 2.058 213 E HA -0.208 4.142 4.350 0.000 0.000 0.194 213 E C 1.914 178.522 176.600 0.013 0.000 0.997 213 E CA 1.394 57.801 56.400 0.011 0.000 0.801 213 E CB 0.109 29.831 29.700 0.038 0.000 0.746 213 E HN 0.523 nan 8.360 nan 0.000 0.450 214 E N -0.758 119.418 120.200 -0.039 0.000 2.107 214 E HA -0.144 4.206 4.350 0.000 0.000 0.191 214 E C 2.199 178.859 176.600 0.100 0.000 0.982 214 E CA 1.460 57.898 56.400 0.063 0.000 0.809 214 E CB 0.004 29.789 29.700 0.142 0.000 0.756 214 E HN 0.368 nan 8.360 nan 0.000 0.459 215 T N -1.016 113.483 114.554 -0.092 0.000 2.867 215 T HA -0.111 4.239 4.350 0.000 0.000 0.268 215 T C 1.617 176.405 174.700 0.148 0.000 1.057 215 T CA 0.698 62.809 62.100 0.018 0.000 1.136 215 T CB -0.259 68.505 68.868 -0.174 0.000 0.874 215 T HN -0.035 nan 8.240 nan 0.000 0.466 216 F N 2.795 122.799 119.950 0.089 0.000 2.163 216 F HA 0.115 4.643 4.527 0.000 0.000 0.297 216 F C 3.089 178.936 175.800 0.080 0.000 1.094 216 F CA 0.569 58.610 58.000 0.069 0.000 1.290 216 F CB -1.149 37.870 39.000 0.031 0.000 1.017 216 F HN 0.390 nan 8.300 nan 0.000 0.483 217 S N -0.996 114.871 115.700 0.279 0.000 2.423 217 S HA -0.243 4.227 4.470 0.000 0.000 0.231 217 S C 1.967 176.681 174.600 0.190 0.000 1.014 217 S CA 0.843 59.157 58.200 0.190 0.000 0.965 217 S CB -1.269 62.022 63.200 0.152 0.000 0.785 217 S HN 0.465 nan 8.310 nan 0.000 0.495 218 Y N 1.886 122.250 120.300 0.106 0.000 2.243 218 Y HA 0.270 4.820 4.550 0.000 0.000 0.293 218 Y C 1.844 177.792 175.900 0.080 0.000 1.124 218 Y CA 1.104 59.254 58.100 0.083 0.000 1.159 218 Y CB -0.186 38.328 38.460 0.091 0.000 1.008 218 Y HN 0.206 nan 8.280 nan 0.000 0.527 219 L N -0.720 120.577 121.223 0.125 0.000 2.307 219 L HA 0.016 4.356 4.340 0.000 0.000 0.211 219 L C 1.385 178.258 176.870 0.006 0.000 1.099 219 L CA 0.561 55.411 54.840 0.016 0.000 0.816 219 L CB -0.015 42.150 42.059 0.175 0.000 0.952 219 L HN 0.195 nan 8.230 nan 0.000 0.455 220 L N -1.447 119.814 121.223 0.062 0.000 2.766 220 L HA 0.282 4.622 4.340 0.000 0.000 0.242 220 L C 2.281 179.155 176.870 0.007 0.000 1.136 220 L CA 0.100 54.952 54.840 0.020 0.000 0.933 220 L CB -0.153 41.910 42.059 0.008 0.000 1.241 220 L HN 0.115 nan 8.230 nan 0.000 0.522 221 G N 0.795 109.606 108.800 0.018 0.000 2.469 221 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 221 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 221 G C 1.794 176.689 174.900 -0.008 0.000 1.150 221 G CA 0.759 45.868 45.100 0.014 0.000 0.763 221 G HN 0.257 nan 8.290 nan 0.000 0.561 222 R N -0.664 119.819 120.500 -0.028 0.000 2.055 222 R HA 0.169 4.509 4.340 0.000 0.000 0.221 222 R C 0.247 176.532 176.300 -0.026 0.000 1.154 222 R CA 0.663 56.746 56.100 -0.029 0.000 0.975 222 R CB 0.100 30.375 30.300 -0.042 0.000 0.869 222 R HN 0.119 nan 8.270 nan 0.000 0.437 223 K N 1.290 121.671 120.400 -0.031 0.000 2.371 223 K HA 0.292 4.612 4.320 0.000 0.000 0.251 223 K C -0.945 175.638 176.600 -0.028 0.000 0.934 223 K CA -0.924 55.347 56.287 -0.026 0.000 0.798 223 K CB 2.143 34.629 32.500 -0.024 0.000 1.204 223 K HN -0.268 nan 8.250 nan 0.000 0.427 224 K N 3.180 123.562 120.400 -0.030 0.000 2.276 224 K HA 0.274 4.594 4.320 0.000 0.000 0.283 224 K C 0.377 176.958 176.600 -0.033 0.000 1.044 224 K CA -0.204 56.058 56.287 -0.041 0.000 0.944 224 K CB 0.728 33.198 32.500 -0.050 0.000 1.012 224 K HN 0.648 nan 8.250 nan 0.000 0.472 225 R N 1.715 122.194 120.500 -0.036 0.000 2.799 225 R HA 0.573 4.913 4.340 0.000 0.000 0.270 225 R C -2.886 173.388 176.300 -0.043 0.000 1.010 225 R CA -2.226 53.857 56.100 -0.029 0.000 0.916 225 R CB 0.122 30.413 30.300 -0.016 0.000 1.228 225 R HN 0.195 nan 8.270 nan 0.000 0.469 226 P HA 0.156 nan 4.420 nan 0.000 0.266 226 P C -0.541 176.752 177.300 -0.011 0.000 1.195 226 P CA 0.096 63.148 63.100 -0.080 0.000 0.768 226 P CB 0.446 32.029 31.700 -0.194 0.000 0.838 227 I N 2.301 122.893 120.570 0.036 0.000 2.441 227 I HA 0.292 4.462 4.170 0.000 0.000 0.295 227 I C 0.214 176.435 176.117 0.174 0.000 0.994 227 I CA -0.600 60.754 61.300 0.090 0.000 1.144 227 I CB 1.246 39.291 38.000 0.074 0.000 1.314 227 I HN 0.416 nan 8.210 nan 0.000 0.445 228 H N 6.143 125.283 119.070 0.116 0.000 2.551 228 H HA 0.504 5.060 4.556 0.000 0.000 0.321 228 H C -1.354 174.059 175.328 0.143 0.000 1.028 228 H CA -0.724 55.437 56.048 0.188 0.000 1.215 228 H CB 1.451 31.322 29.762 0.182 0.000 1.414 228 H HN 0.421 nan 8.280 nan 0.000 0.480 229 L N 4.696 125.908 121.223 -0.019 0.000 2.276 229 L HA 0.417 4.757 4.340 0.000 0.000 0.286 229 L C -0.767 176.133 176.870 0.050 0.000 1.024 229 L CA -0.008 54.869 54.840 0.062 0.000 0.826 229 L CB 1.279 43.360 42.059 0.037 0.000 1.211 229 L HN 0.538 nan 8.230 nan 0.000 0.422 230 S N 5.141 120.902 115.700 0.103 0.000 2.420 230 S HA 0.492 4.962 4.470 0.000 0.000 0.313 230 S C -0.945 173.540 174.600 -0.191 0.000 1.079 230 S CA -0.353 57.827 58.200 -0.033 0.000 1.104 230 S CB -0.038 63.022 63.200 -0.233 0.000 0.969 230 S HN 0.448 nan 8.310 nan 0.000 0.471 231 F N 4.672 124.484 119.950 -0.230 0.000 2.332 231 F HA 0.356 4.883 4.527 0.000 0.000 0.368 231 F C 0.031 175.659 175.800 -0.288 0.000 1.110 231 F CA -1.360 56.514 58.000 -0.210 0.000 1.087 231 F CB 0.885 39.805 39.000 -0.134 0.000 1.235 231 F HN 0.443 nan 8.300 nan 0.000 0.470 232 D N 4.677 125.017 120.400 -0.101 0.000 2.295 232 D HA 0.056 4.696 4.640 0.000 0.000 0.248 232 D C 1.036 177.469 176.300 0.222 0.000 1.154 232 D CA 0.141 54.102 54.000 -0.065 0.000 0.857 232 D CB 1.909 42.735 40.800 0.044 0.000 1.117 232 D HN 0.444 nan 8.370 nan 0.000 0.468 233 V N 3.757 123.793 119.914 0.204 0.000 2.688 233 V HA -0.262 3.858 4.120 0.000 0.000 0.256 233 V C 1.431 177.656 176.094 0.218 0.000 1.084 233 V CA 2.306 64.744 62.300 0.230 0.000 1.103 233 V CB -0.421 31.464 31.823 0.103 0.000 0.688 233 V HN 0.662 nan 8.190 nan 0.000 0.480 234 D N -0.734 119.778 120.400 0.187 0.000 2.363 234 D HA 0.033 4.673 4.640 0.000 0.000 0.226 234 D C 1.875 178.262 176.300 0.144 0.000 1.020 234 D CA 0.903 55.009 54.000 0.175 0.000 0.892 234 D CB -0.419 40.511 40.800 0.217 0.000 0.900 234 D HN 0.354 nan 8.370 nan 0.000 0.531 235 G N 0.124 109.015 108.800 0.152 0.000 2.422 235 G HA2 -0.011 3.949 3.960 0.000 0.000 0.218 235 G HA3 -0.011 3.949 3.960 0.000 0.000 0.218 235 G C 0.757 175.737 174.900 0.132 0.000 1.140 235 G CA 0.064 45.214 45.100 0.083 0.000 0.775 235 G HN 0.282 nan 8.290 nan 0.000 0.545 236 L N 0.568 121.923 121.223 0.219 0.000 2.421 236 L HA 0.244 4.585 4.340 0.000 0.000 0.263 236 L C 0.272 177.290 176.870 0.246 0.000 1.122 236 L CA -0.838 54.154 54.840 0.254 0.000 0.804 236 L CB 0.912 43.151 42.059 0.301 0.000 1.150 236 L HN 0.095 nan 8.230 nan 0.000 0.457 237 D N 2.056 122.643 120.400 0.312 0.000 2.443 237 D HA 0.004 4.645 4.640 0.000 0.000 0.239 237 D C -1.750 174.621 176.300 0.118 0.000 1.136 237 D CA -1.131 52.986 54.000 0.195 0.000 0.879 237 D CB 1.799 42.710 40.800 0.185 0.000 1.195 237 D HN 0.245 nan 8.370 nan 0.000 0.443 238 P HA -0.138 nan 4.420 nan 0.000 0.220 238 P C 1.402 178.659 177.300 -0.073 0.000 1.144 238 P CA 0.414 63.520 63.100 0.009 0.000 0.800 238 P CB 0.315 32.017 31.700 0.003 0.000 0.772 239 V N -2.169 117.610 119.914 -0.225 0.000 2.667 239 V HA -0.173 3.947 4.120 0.000 0.000 0.252 239 V C 1.603 177.398 176.094 -0.499 0.000 1.065 239 V CA 1.716 63.758 62.300 -0.430 0.000 1.083 239 V CB -0.903 30.512 31.823 -0.679 0.000 0.692 239 V HN 0.037 nan 8.190 nan 0.000 0.468 240 F N -0.117 119.870 119.950 0.061 0.000 2.500 240 F HA 0.138 4.665 4.527 0.000 0.000 0.285 240 F C 1.524 177.372 175.800 0.079 0.000 1.088 240 F CA 0.833 58.882 58.000 0.082 0.000 1.432 240 F CB -0.278 38.810 39.000 0.147 0.000 1.131 240 F HN 0.155 nan 8.300 nan 0.000 0.582 241 T N -1.667 113.022 114.554 0.225 0.000 3.514 241 T HA 0.266 4.616 4.350 0.000 0.000 0.259 241 T C -1.987 172.772 174.700 0.098 0.000 1.466 241 T CA -1.606 60.587 62.100 0.156 0.000 1.562 241 T CB 0.700 69.671 68.868 0.172 0.000 0.924 241 T HN -0.107 nan 8.240 nan 0.000 0.678 242 P HA 0.028 nan 4.420 nan 0.000 0.218 242 P C 0.806 178.133 177.300 0.044 0.000 1.149 242 P CA 0.533 63.656 63.100 0.039 0.000 0.817 242 P CB -0.069 31.639 31.700 0.013 0.000 0.785 243 A N 0.834 123.682 122.820 0.047 0.000 3.026 243 A HA 0.391 4.711 4.320 0.000 0.000 0.272 243 A C 0.158 177.773 177.584 0.052 0.000 1.782 243 A CA 0.199 52.262 52.037 0.043 0.000 1.451 243 A CB -1.238 17.784 19.000 0.037 0.000 1.081 243 A HN 0.247 nan 8.150 nan 0.000 0.611 244 T N -2.084 112.505 114.554 0.058 0.000 2.864 244 T HA 0.555 4.905 4.350 0.000 0.000 0.299 244 T C 1.221 175.960 174.700 0.064 0.000 1.166 244 T CA -0.070 62.071 62.100 0.068 0.000 1.007 244 T CB 1.525 70.450 68.868 0.095 0.000 1.219 244 T HN 0.340 nan 8.240 nan 0.000 0.506 245 G N 0.375 109.213 108.800 0.064 0.000 2.403 245 G HA2 0.148 4.108 3.960 0.000 0.000 0.216 245 G HA3 0.148 4.108 3.960 0.000 0.000 0.216 245 G C 0.441 175.376 174.900 0.058 0.000 1.154 245 G CA 0.412 45.542 45.100 0.051 0.000 0.784 245 G HN 0.738 nan 8.290 nan 0.000 0.538 246 T N 2.691 117.301 114.554 0.092 0.000 3.401 246 T HA 0.382 4.732 4.350 0.000 0.000 0.341 246 T C -2.817 172.002 174.700 0.199 0.000 1.674 246 T CA -0.975 61.199 62.100 0.123 0.000 1.600 246 T CB 2.093 70.999 68.868 0.063 0.000 0.974 246 T HN 0.088 nan 8.240 nan 0.000 0.672 247 P HA 0.417 nan 4.420 nan 0.000 0.276 247 P C -0.786 176.572 177.300 0.097 0.000 1.230 247 P CA -0.340 62.827 63.100 0.112 0.000 0.776 247 P CB 1.386 33.130 31.700 0.074 0.000 0.888 248 V N 3.917 123.874 119.914 0.073 0.000 2.577 248 V HA 0.188 4.308 4.120 0.000 0.000 0.303 248 V C 0.793 176.903 176.094 0.026 0.000 1.042 248 V CA -1.008 61.316 62.300 0.041 0.000 0.872 248 V CB 1.817 33.641 31.823 0.001 0.000 0.998 248 V HN 0.519 nan 8.190 nan 0.000 0.423 249 V N 1.827 121.752 119.914 0.019 0.000 3.139 249 V HA 0.719 4.839 4.120 0.000 0.000 0.307 249 V C 1.177 177.281 176.094 0.017 0.000 1.095 249 V CA 0.612 62.920 62.300 0.014 0.000 1.160 249 V CB 0.472 32.298 31.823 0.005 0.000 1.003 249 V HN 1.992 nan 8.190 nan 0.000 0.489 250 G N 1.548 110.363 108.800 0.024 0.000 2.212 250 G HA2 0.024 3.984 3.960 0.000 0.000 0.255 250 G HA3 0.024 3.984 3.960 0.000 0.000 0.255 250 G C 0.380 175.310 174.900 0.050 0.000 1.062 250 G CA 0.210 45.330 45.100 0.034 0.000 0.815 250 G HN 1.802 nan 8.290 nan 0.000 0.497 251 G N -1.271 107.575 108.800 0.076 0.000 2.583 251 G HA2 0.704 4.665 3.960 0.000 0.000 0.280 251 G HA3 0.704 4.665 3.960 0.000 0.000 0.280 251 G C 0.512 175.492 174.900 0.134 0.000 1.376 251 G CA -1.129 44.028 45.100 0.094 0.000 1.043 251 G HN 0.663 nan 8.290 nan 0.000 0.538 252 L N 0.688 121.990 121.223 0.132 0.000 2.483 252 L HA 0.228 4.569 4.340 0.000 0.000 0.276 252 L C 1.293 178.272 176.870 0.181 0.000 1.213 252 L CA -0.343 54.572 54.840 0.124 0.000 0.843 252 L CB 0.876 42.995 42.059 0.100 0.000 1.107 252 L HN 0.635 nan 8.230 nan 0.000 0.487 253 S N 1.084 116.848 115.700 0.107 0.000 2.669 253 S HA 0.106 4.576 4.470 0.000 0.000 0.270 253 S C 0.782 175.173 174.600 -0.348 0.000 1.225 253 S CA -0.537 57.660 58.200 -0.005 0.000 0.991 253 S CB 0.640 63.864 63.200 0.040 0.000 0.987 253 S HN 0.574 nan 8.310 nan 0.000 0.552 254 Y N 1.515 121.109 120.300 -1.177 0.000 2.128 254 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 254 Y C 2.586 178.275 175.900 -0.351 0.000 1.154 254 Y CA 1.946 59.552 58.100 -0.822 0.000 1.149 254 Y CB -0.266 37.598 38.460 -0.994 0.000 0.976 254 Y HN 0.689 nan 8.280 nan 0.000 0.505 255 R N 0.159 120.575 120.500 -0.140 0.000 2.083 255 R HA -0.181 4.159 4.340 0.000 0.000 0.237 255 R C 2.211 178.487 176.300 -0.040 0.000 1.137 255 R CA 2.041 58.110 56.100 -0.051 0.000 0.951 255 R CB -0.332 29.971 30.300 0.005 0.000 0.851 255 R HN 0.494 nan 8.270 nan 0.000 0.434 256 E N -0.597 119.582 120.200 -0.034 0.000 2.106 256 E HA -0.117 4.233 4.350 0.000 0.000 0.192 256 E C 2.064 178.698 176.600 0.057 0.000 0.984 256 E CA 0.993 57.411 56.400 0.029 0.000 0.806 256 E CB -0.138 29.570 29.700 0.014 0.000 0.750 256 E HN 0.500 nan 8.360 nan 0.000 0.458 257 G N 1.387 110.179 108.800 -0.012 0.000 2.421 257 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 257 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 257 G C 1.574 176.448 174.900 -0.042 0.000 1.171 257 G CA 0.408 45.534 45.100 0.042 0.000 0.775 257 G HN 0.089 nan 8.290 nan 0.000 0.543 258 L N -1.073 120.039 121.223 -0.184 0.000 2.093 258 L HA -0.053 4.287 4.340 0.000 0.000 0.208 258 L C 2.586 179.414 176.870 -0.070 0.000 1.085 258 L CA 1.055 55.782 54.840 -0.189 0.000 0.755 258 L CB -0.427 41.478 42.059 -0.256 0.000 0.904 258 L HN 0.288 nan 8.230 nan 0.000 0.435 259 Y N 0.763 121.014 120.300 -0.082 0.000 2.181 259 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 259 Y C 2.372 178.264 175.900 -0.013 0.000 1.146 259 Y CA 1.472 59.548 58.100 -0.039 0.000 1.164 259 Y CB -0.116 38.321 38.460 -0.039 0.000 0.982 259 Y HN 0.023 nan 8.280 nan 0.000 0.515 260 I N -0.486 120.103 120.570 0.032 0.000 2.179 260 I HA -0.354 3.817 4.170 0.000 0.000 0.242 260 I C 2.461 178.567 176.117 -0.020 0.000 1.088 260 I CA 2.046 63.352 61.300 0.010 0.000 1.357 260 I CB -0.730 37.325 38.000 0.092 0.000 1.051 260 I HN 0.348 nan 8.210 nan 0.000 0.409 261 T N -1.917 112.627 114.554 -0.017 0.000 2.821 261 T HA -0.144 4.206 4.350 0.000 0.000 0.267 261 T C 1.626 176.285 174.700 -0.068 0.000 1.046 261 T CA 1.128 63.199 62.100 -0.049 0.000 1.139 261 T CB -0.455 68.342 68.868 -0.118 0.000 0.871 261 T HN 0.390 nan 8.240 nan 0.000 0.454 262 E N 0.828 120.955 120.200 -0.122 0.000 2.077 262 E HA -0.118 4.232 4.350 0.000 0.000 0.193 262 E C 2.527 179.091 176.600 -0.061 0.000 0.989 262 E CA 1.003 57.341 56.400 -0.102 0.000 0.800 262 E CB -0.035 29.562 29.700 -0.171 0.000 0.746 262 E HN 0.454 nan 8.360 nan 0.000 0.452 263 E N 0.614 120.714 120.200 -0.166 0.000 2.072 263 E HA -0.127 4.223 4.350 0.000 0.000 0.191 263 E C 2.138 178.821 176.600 0.139 0.000 0.985 263 E CA 0.675 57.062 56.400 -0.023 0.000 0.801 263 E CB -0.101 29.581 29.700 -0.030 0.000 0.750 263 E HN 0.340 nan 8.360 nan 0.000 0.452 264 I N 0.367 121.034 120.570 0.162 0.000 2.252 264 I HA -0.292 3.878 4.170 0.000 0.000 0.245 264 I C 2.461 178.566 176.117 -0.020 0.000 1.102 264 I CA 1.019 62.398 61.300 0.131 0.000 1.385 264 I CB -0.318 37.751 38.000 0.115 0.000 1.064 264 I HN 0.085 nan 8.210 nan 0.000 0.414 265 Y N 2.202 122.441 120.300 -0.102 0.000 2.165 265 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 265 Y C 2.341 178.194 175.900 -0.079 0.000 1.155 265 Y CA 1.695 59.730 58.100 -0.109 0.000 1.164 265 Y CB -0.295 38.099 38.460 -0.110 0.000 0.978 265 Y HN -0.023 nan 8.280 nan 0.000 0.513 266 K N -0.470 119.816 120.400 -0.189 0.000 2.280 266 K HA -0.133 4.187 4.320 0.000 0.000 0.202 266 K C 2.010 178.424 176.600 -0.310 0.000 1.047 266 K CA 1.589 57.723 56.287 -0.254 0.000 0.942 266 K CB -0.312 32.148 32.500 -0.066 0.000 0.739 266 K HN 0.600 nan 8.250 nan 0.000 0.457 267 T N -2.797 111.553 114.554 -0.341 0.000 2.951 267 T HA -0.002 4.348 4.350 0.000 0.000 0.268 267 T C 1.640 176.164 174.700 -0.294 0.000 1.073 267 T CA 0.913 62.785 62.100 -0.381 0.000 1.134 267 T CB -0.219 68.341 68.868 -0.513 0.000 0.884 267 T HN 0.344 nan 8.240 nan 0.000 0.479 268 G N 1.164 109.774 108.800 -0.316 0.000 2.162 268 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 268 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 268 G C 0.578 175.385 174.900 -0.155 0.000 0.976 268 G CA 0.482 45.431 45.100 -0.251 0.000 0.655 268 G HN 0.598 nan 8.290 nan 0.000 0.533 269 L N -0.346 120.784 121.223 -0.155 0.000 2.693 269 L HA 0.431 4.771 4.340 0.000 0.000 0.235 269 L C 1.169 178.007 176.870 -0.054 0.000 1.127 269 L CA -0.627 54.152 54.840 -0.102 0.000 0.914 269 L CB 0.299 42.287 42.059 -0.118 0.000 1.193 269 L HN 0.253 nan 8.230 nan 0.000 0.502 270 L N -0.404 120.790 121.223 -0.048 0.000 2.513 270 L HA -0.021 4.319 4.340 0.000 0.000 0.272 270 L C 1.052 177.943 176.870 0.035 0.000 1.187 270 L CA 0.950 55.781 54.840 -0.015 0.000 0.895 270 L CB 1.130 43.147 42.059 -0.070 0.000 1.147 270 L HN -0.035 nan 8.230 nan 0.000 0.483 271 S N 2.376 118.116 115.700 0.067 0.000 2.670 271 S HA 0.487 4.957 4.470 0.000 0.000 0.241 271 S C 0.350 174.938 174.600 -0.021 0.000 1.077 271 S CA 0.299 58.545 58.200 0.076 0.000 0.899 271 S CB 0.158 63.458 63.200 0.167 0.000 0.835 271 S HN 0.888 nan 8.310 nan 0.000 0.481 272 G N 1.139 109.948 108.800 0.016 0.000 2.682 272 G HA2 0.640 4.600 3.960 0.000 0.000 0.300 272 G HA3 0.640 4.600 3.960 0.000 0.000 0.300 272 G C -2.049 172.602 174.900 -0.414 0.000 1.391 272 G CA -0.378 44.586 45.100 -0.226 0.000 0.990 272 G HN 0.299 nan 8.290 nan 0.000 0.501 273 L N 1.551 122.598 121.223 -0.292 0.000 2.455 273 L HA 0.556 4.896 4.340 0.000 0.000 0.264 273 L C -1.566 175.251 176.870 -0.087 0.000 0.968 273 L CA -0.853 53.870 54.840 -0.195 0.000 0.827 273 L CB 2.547 44.569 42.059 -0.061 0.000 1.317 273 L HN 0.438 nan 8.230 nan 0.000 0.407 274 D N 5.325 125.706 120.400 -0.032 0.000 2.505 274 D HA 0.451 5.091 4.640 0.000 0.000 0.249 274 D C -0.482 175.820 176.300 0.003 0.000 1.082 274 D CA -0.234 53.785 54.000 0.032 0.000 0.839 274 D CB 2.975 43.831 40.800 0.094 0.000 1.317 274 D HN 0.211 nan 8.370 nan 0.000 0.497 275 I N 3.194 123.757 120.570 -0.012 0.000 2.502 275 I HA 0.230 4.400 4.170 0.000 0.000 0.276 275 I C -0.123 175.966 176.117 -0.047 0.000 1.057 275 I CA -0.363 60.914 61.300 -0.038 0.000 1.163 275 I CB 0.340 38.308 38.000 -0.054 0.000 1.288 275 I HN 0.170 nan 8.210 nan 0.000 0.479 276 M N 4.108 123.643 119.600 -0.108 0.000 2.654 276 M HA 0.450 4.930 4.480 0.000 0.000 0.310 276 M C 0.821 177.071 176.300 -0.082 0.000 1.211 276 M CA -0.303 54.911 55.300 -0.143 0.000 0.947 276 M CB 1.070 33.427 32.600 -0.406 0.000 1.647 276 M HN 0.312 nan 8.290 nan 0.000 0.481 277 E N -1.116 119.067 120.200 -0.029 0.000 3.286 277 E HA -0.123 4.227 4.350 0.000 0.000 0.292 277 E C -0.837 175.786 176.600 0.039 0.000 0.928 277 E CA 0.292 56.706 56.400 0.025 0.000 0.982 277 E CB -2.181 27.545 29.700 0.044 0.000 1.500 277 E HN 0.517 nan 8.360 nan 0.000 0.441 278 V N 2.228 122.160 119.914 0.030 0.000 2.405 278 V HA 0.136 4.256 4.120 0.000 0.000 0.264 278 V C 0.705 176.821 176.094 0.036 0.000 1.048 278 V CA -0.127 62.193 62.300 0.034 0.000 0.966 278 V CB 1.008 32.846 31.823 0.024 0.000 1.015 278 V HN 0.141 nan 8.190 nan 0.000 0.477 279 N N 7.586 126.308 118.700 0.038 0.000 2.564 279 N HA 0.365 5.106 4.740 0.000 0.000 0.248 279 N C -1.990 173.538 175.510 0.029 0.000 0.986 279 N CA -2.088 50.981 53.050 0.033 0.000 0.921 279 N CB 2.423 40.930 38.487 0.032 0.000 1.136 279 N HN 0.176 nan 8.380 nan 0.000 0.509 280 P HA -0.094 nan 4.420 nan 0.000 0.219 280 P C 1.084 178.396 177.300 0.020 0.000 1.146 280 P CA 1.420 64.534 63.100 0.023 0.000 0.808 280 P CB 0.154 31.867 31.700 0.022 0.000 0.779 281 T N -4.019 110.546 114.554 0.018 0.000 3.118 281 T HA 0.055 4.406 4.350 0.000 0.000 0.260 281 T C 1.318 176.027 174.700 0.015 0.000 1.139 281 T CA 0.484 62.593 62.100 0.015 0.000 1.085 281 T CB -0.925 67.951 68.868 0.012 0.000 0.934 281 T HN 0.064 nan 8.240 nan 0.000 0.518 282 L N 0.986 122.220 121.223 0.019 0.000 2.628 282 L HA 0.398 4.738 4.340 0.000 0.000 0.229 282 L C 1.393 178.274 176.870 0.019 0.000 1.137 282 L CA -0.546 54.306 54.840 0.019 0.000 0.909 282 L CB -0.156 41.917 42.059 0.024 0.000 1.137 282 L HN 0.357 nan 8.230 nan 0.000 0.470 283 G N -0.156 108.654 108.800 0.017 0.000 2.370 283 G HA2 0.152 4.112 3.960 0.000 0.000 0.272 283 G HA3 0.152 4.112 3.960 0.000 0.000 0.272 283 G C 0.572 175.478 174.900 0.010 0.000 1.208 283 G CA -0.358 44.751 45.100 0.015 0.000 0.856 283 G HN 0.137 nan 8.290 nan 0.000 0.500 284 K N 0.057 120.461 120.400 0.008 0.000 2.288 284 K HA 0.010 4.330 4.320 0.000 0.000 0.201 284 K C 1.259 177.861 176.600 0.003 0.000 1.048 284 K CA 1.257 57.546 56.287 0.004 0.000 0.956 284 K CB 0.101 32.602 32.500 0.002 0.000 0.746 284 K HN 0.680 nan 8.250 nan 0.000 0.461 285 T N -4.146 110.410 114.554 0.003 0.000 2.883 285 T HA 0.264 4.614 4.350 0.000 0.000 0.301 285 T C -2.576 172.127 174.700 0.005 0.000 1.158 285 T CA -1.997 60.105 62.100 0.003 0.000 1.007 285 T CB 2.023 70.890 68.868 -0.000 0.000 1.186 285 T HN -0.340 nan 8.240 nan 0.000 0.499 286 P HA -0.128 nan 4.420 nan 0.000 0.216 286 P C 1.465 178.769 177.300 0.007 0.000 1.150 286 P CA 1.397 64.501 63.100 0.006 0.000 0.843 286 P CB 0.131 31.834 31.700 0.005 0.000 0.787 287 E N 0.822 121.025 120.200 0.005 0.000 2.118 287 E HA -0.233 4.117 4.350 0.000 0.000 0.195 287 E C 1.700 178.304 176.600 0.008 0.000 0.992 287 E CA 1.660 58.062 56.400 0.004 0.000 0.804 287 E CB -1.061 28.639 29.700 -0.000 0.000 0.741 287 E HN 0.292 nan 8.360 nan 0.000 0.458 288 E N -0.045 120.159 120.200 0.007 0.000 2.150 288 E HA -0.111 4.239 4.350 0.000 0.000 0.193 288 E C 2.143 178.756 176.600 0.021 0.000 0.985 288 E CA 1.306 57.713 56.400 0.011 0.000 0.814 288 E CB 0.062 29.766 29.700 0.008 0.000 0.752 288 E HN 0.224 nan 8.360 nan 0.000 0.466 289 V N 1.085 121.010 119.914 0.019 0.000 2.379 289 V HA -0.193 3.927 4.120 0.000 0.000 0.245 289 V C 2.314 178.423 176.094 0.025 0.000 1.044 289 V CA 1.927 64.241 62.300 0.023 0.000 1.036 289 V CB -0.600 31.234 31.823 0.019 0.000 0.664 289 V HN 0.284 nan 8.190 nan 0.000 0.453 290 T N -0.374 114.192 114.554 0.020 0.000 2.720 290 T HA -0.255 4.095 4.350 0.000 0.000 0.268 290 T C 2.060 176.778 174.700 0.030 0.000 1.037 290 T CA 1.784 63.897 62.100 0.021 0.000 1.144 290 T CB -0.258 68.618 68.868 0.014 0.000 0.864 290 T HN 0.339 nan 8.240 nan 0.000 0.444 291 R N 0.322 120.842 120.500 0.033 0.000 2.073 291 R HA -0.110 4.230 4.340 0.000 0.000 0.234 291 R C 2.526 178.873 176.300 0.079 0.000 1.134 291 R CA 1.733 57.864 56.100 0.052 0.000 0.952 291 R CB -0.474 29.854 30.300 0.047 0.000 0.850 291 R HN 0.333 nan 8.270 nan 0.000 0.433 292 T N 0.375 114.970 114.554 0.067 0.000 2.737 292 T HA -0.097 4.253 4.350 0.000 0.000 0.265 292 T C 1.882 176.615 174.700 0.055 0.000 1.038 292 T CA 1.432 63.576 62.100 0.074 0.000 1.144 292 T CB -0.205 68.698 68.868 0.060 0.000 0.866 292 T HN 0.019 nan 8.240 nan 0.000 0.434 293 V N 2.561 122.498 119.914 0.039 0.000 2.287 293 V HA -0.198 3.922 4.120 0.000 0.000 0.248 293 V C 2.462 178.571 176.094 0.025 0.000 1.053 293 V CA 1.643 63.958 62.300 0.025 0.000 1.027 293 V CB -0.720 31.116 31.823 0.020 0.000 0.646 293 V HN 0.414 nan 8.190 nan 0.000 0.447 294 N N 0.204 118.927 118.700 0.039 0.000 2.149 294 N HA -0.165 4.575 4.740 0.000 0.000 0.188 294 N C 2.059 177.616 175.510 0.078 0.000 1.019 294 N CA 2.032 55.111 53.050 0.049 0.000 0.857 294 N CB -0.630 37.887 38.487 0.050 0.000 0.997 294 N HN 0.657 nan 8.380 nan 0.000 0.426 295 T N -1.244 113.377 114.554 0.112 0.000 2.985 295 T HA 0.149 4.499 4.350 0.000 0.000 0.266 295 T C 1.859 176.536 174.700 -0.038 0.000 1.076 295 T CA 1.050 63.234 62.100 0.140 0.000 1.135 295 T CB -0.150 68.880 68.868 0.270 0.000 0.890 295 T HN 0.149 nan 8.240 nan 0.000 0.480 296 A N 0.862 123.654 122.820 -0.046 0.000 1.898 296 A HA 0.108 4.428 4.320 0.000 0.000 0.216 296 A C 2.583 180.096 177.584 -0.118 0.000 1.181 296 A CA 1.646 53.609 52.037 -0.123 0.000 0.620 296 A CB -0.996 17.961 19.000 -0.072 0.000 0.819 296 A HN 0.439 nan 8.150 nan 0.000 0.442 297 V N -0.111 119.769 119.914 -0.057 0.000 2.307 297 V HA -0.238 3.883 4.120 0.000 0.000 0.245 297 V C 3.081 179.138 176.094 -0.060 0.000 1.045 297 V CA 1.914 64.189 62.300 -0.042 0.000 1.024 297 V CB -1.265 30.551 31.823 -0.012 0.000 0.651 297 V HN 0.607 nan 8.190 nan 0.000 0.449 298 A N -0.295 122.494 122.820 -0.052 0.000 1.940 298 A HA -0.208 4.113 4.320 0.000 0.000 0.219 298 A C 2.221 179.706 177.584 -0.165 0.000 1.176 298 A CA 2.004 53.998 52.037 -0.072 0.000 0.631 298 A CB -0.593 18.402 19.000 -0.009 0.000 0.814 298 A HN 0.515 nan 8.150 nan 0.000 0.446 299 L N -0.954 120.123 121.223 -0.242 0.000 2.056 299 L HA -0.152 4.188 4.340 0.000 0.000 0.207 299 L C 2.824 179.532 176.870 -0.270 0.000 1.078 299 L CA 1.744 56.382 54.840 -0.337 0.000 0.749 299 L CB -0.793 40.929 42.059 -0.562 0.000 0.901 299 L HN 0.358 nan 8.230 nan 0.000 0.433 300 T N 0.203 114.641 114.554 -0.194 0.000 2.708 300 T HA -0.146 4.204 4.350 0.000 0.000 0.266 300 T C 1.956 176.640 174.700 -0.028 0.000 1.037 300 T CA 1.214 63.256 62.100 -0.097 0.000 1.146 300 T CB -0.290 68.574 68.868 -0.006 0.000 0.865 300 T HN 0.175 nan 8.240 nan 0.000 0.435 301 L N 0.983 122.192 121.223 -0.024 0.000 2.079 301 L HA -0.116 4.224 4.340 0.000 0.000 0.210 301 L C 2.874 179.689 176.870 -0.091 0.000 1.081 301 L CA 1.081 55.920 54.840 -0.002 0.000 0.752 301 L CB -0.656 41.387 42.059 -0.026 0.000 0.896 301 L HN 0.286 nan 8.230 nan 0.000 0.433 302 S N -0.130 115.476 115.700 -0.157 0.000 2.368 302 S HA -0.175 4.295 4.470 0.000 0.000 0.225 302 S C 2.137 176.585 174.600 -0.255 0.000 1.030 302 S CA 1.194 59.272 58.200 -0.204 0.000 0.999 302 S CB -0.100 62.983 63.200 -0.195 0.000 0.844 302 S HN 0.443 nan 8.310 nan 0.000 0.459 303 A N -0.076 122.547 122.820 -0.328 0.000 2.019 303 A HA 0.098 4.418 4.320 0.000 0.000 0.219 303 A C 1.098 178.313 177.584 -0.615 0.000 1.164 303 A CA 0.998 52.742 52.037 -0.487 0.000 0.644 303 A CB -0.586 17.977 19.000 -0.729 0.000 0.805 303 A HN 0.598 nan 8.150 nan 0.000 0.449 304 F N -0.833 119.025 119.950 -0.153 0.000 2.837 304 F HA 0.459 4.986 4.527 0.000 0.000 0.298 304 F C 1.593 177.213 175.800 -0.299 0.000 1.161 304 F CA 0.150 58.018 58.000 -0.219 0.000 1.353 304 F CB 0.237 38.976 39.000 -0.436 0.000 0.951 304 F HN 0.301 nan 8.300 nan 0.000 0.508 305 G N -0.549 107.779 108.800 -0.786 0.000 2.238 305 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 305 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 305 G C 0.467 175.020 174.900 -0.579 0.000 0.996 305 G CA -0.151 44.215 45.100 -1.224 0.000 0.632 305 G HN 0.217 nan 8.290 nan 0.000 0.503 306 T N 2.853 117.217 114.554 -0.316 0.000 2.817 306 T HA 0.443 4.793 4.350 0.000 0.000 0.295 306 T C 0.343 174.931 174.700 -0.186 0.000 0.958 306 T CA 0.596 62.584 62.100 -0.187 0.000 1.157 306 T CB 0.941 69.743 68.868 -0.111 0.000 0.898 306 T HN 0.395 nan 8.240 nan 0.000 0.536 307 K N 2.505 122.822 120.400 -0.139 0.000 2.156 307 K HA 0.390 4.710 4.320 0.000 0.000 0.254 307 K C 1.159 177.730 176.600 -0.049 0.000 0.950 307 K CA -0.952 55.279 56.287 -0.093 0.000 0.849 307 K CB 1.713 34.171 32.500 -0.071 0.000 1.100 307 K HN 0.395 nan 8.250 nan 0.000 0.434 308 R N 1.183 121.667 120.500 -0.026 0.000 2.148 308 R HA -0.127 4.213 4.340 0.000 0.000 0.223 308 R C 1.546 177.850 176.300 0.006 0.000 1.088 308 R CA 1.386 57.486 56.100 -0.001 0.000 0.985 308 R CB 0.122 30.433 30.300 0.018 0.000 0.880 308 R HN 0.708 nan 8.270 nan 0.000 0.451 309 E N -0.066 120.138 120.200 0.007 0.000 2.418 309 E HA 0.063 4.413 4.350 0.000 0.000 0.197 309 E C 0.545 177.149 176.600 0.008 0.000 1.026 309 E CA 0.477 56.885 56.400 0.013 0.000 0.862 309 E CB 0.240 29.953 29.700 0.021 0.000 0.799 309 E HN 0.215 nan 8.360 nan 0.000 0.518 310 G N 0.216 109.013 108.800 -0.004 0.000 2.497 310 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 310 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 310 G C -1.560 173.331 174.900 -0.015 0.000 1.288 310 G CA -0.473 44.623 45.100 -0.008 0.000 0.899 310 G HN 0.156 nan 8.290 nan 0.000 0.608 311 N N 0.380 119.070 118.700 -0.016 0.000 2.277 311 N HA 0.577 5.317 4.740 0.000 0.000 0.286 311 N C -1.019 174.500 175.510 0.015 0.000 1.140 311 N CA -0.556 52.470 53.050 -0.039 0.000 0.799 311 N CB 2.048 40.505 38.487 -0.050 0.000 1.596 311 N HN 0.940 nan 8.380 nan 0.000 0.473 312 H N -1.128 117.943 119.070 0.003 0.000 2.894 312 H HA 0.384 4.940 4.556 0.000 0.000 0.367 312 H C -1.136 174.269 175.328 0.128 0.000 1.144 312 H CA -0.695 55.376 56.048 0.038 0.000 1.180 312 H CB 2.109 31.859 29.762 -0.019 0.000 1.758 312 H HN 0.253 nan 8.280 nan 0.000 0.541 313 K N 3.176 123.784 120.400 0.346 0.000 2.368 313 K HA 0.202 4.523 4.320 0.000 0.000 0.282 313 K C -2.368 174.382 176.600 0.250 0.000 1.035 313 K CA -1.416 54.993 56.287 0.204 0.000 0.973 313 K CB 0.513 33.110 32.500 0.162 0.000 0.957 313 K HN 0.415 nan 8.250 nan 0.000 0.474 314 P HA -0.003 nan 4.420 nan 0.000 0.269 314 P C -0.821 176.532 177.300 0.088 0.000 1.209 314 P CA 0.237 63.410 63.100 0.121 0.000 0.776 314 P CB 0.570 32.298 31.700 0.048 0.000 0.876 315 E N -2.121 118.128 120.200 0.082 0.000 3.916 315 E HA -0.162 4.188 4.350 0.000 0.000 0.331 315 E C -0.544 176.048 176.600 -0.014 0.000 0.729 315 E CA 1.009 57.426 56.400 0.029 0.000 1.222 315 E CB -2.011 27.696 29.700 0.012 0.000 1.633 315 E HN 0.466 nan 8.360 nan 0.000 0.437 316 T N 1.381 115.917 114.554 -0.030 0.000 2.738 316 T HA 0.258 4.608 4.350 0.000 0.000 0.298 316 T C -0.485 174.071 174.700 -0.240 0.000 0.962 316 T CA -0.467 61.513 62.100 -0.200 0.000 0.972 316 T CB 0.983 69.623 68.868 -0.380 0.000 0.928 316 T HN 0.095 nan 8.240 nan 0.000 0.474 317 D N 1.991 122.285 120.400 -0.177 0.000 2.393 317 D HA 0.140 4.780 4.640 0.000 0.000 0.232 317 D C 0.178 176.398 176.300 -0.134 0.000 1.192 317 D CA -0.317 53.624 54.000 -0.099 0.000 0.882 317 D CB 0.319 41.087 40.800 -0.053 0.000 1.038 317 D HN 0.506 nan 8.370 nan 0.000 0.499 318 Y N 2.622 122.893 120.300 -0.048 0.000 2.632 318 Y HA 0.137 4.687 4.550 0.000 0.000 0.301 318 Y C 0.520 176.401 175.900 -0.032 0.000 1.172 318 Y CA 0.176 58.253 58.100 -0.038 0.000 1.328 318 Y CB -0.008 38.420 38.460 -0.053 0.000 1.016 318 Y HN 0.310 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.258 121.223 0.058 0.000 2.949 319 L HA 0.000 4.340 4.340 0.000 0.000 0.249 319 L CA 0.000 54.859 54.840 0.031 0.000 0.813 319 L CB 0.000 42.071 42.059 0.021 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502