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 1t4p_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG 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 0.000 176.394 176.600 -0.343 0.000 0.988 6 K CA 0.000 56.062 56.287 -0.376 0.000 0.838 6 K CB 0.000 32.106 32.500 -0.657 0.000 1.064 7 P HA 0.489 nan 4.420 nan 0.000 0.286 7 P C -0.558 176.648 177.300 -0.156 0.000 1.261 7 P CA -0.683 62.329 63.100 -0.147 0.000 0.821 7 P CB 0.773 32.418 31.700 -0.092 0.000 1.013 8 I N 1.904 122.396 120.570 -0.131 0.000 2.545 8 I HA 0.379 4.547 4.170 -0.004 0.000 0.292 8 I C -0.049 176.009 176.117 -0.097 0.000 1.040 8 I CA -0.683 60.526 61.300 -0.151 0.000 1.068 8 I CB 1.793 39.628 38.000 -0.274 0.000 1.251 8 I HN 0.396 nan 8.210 nan 0.000 0.424 9 E N 5.554 125.714 120.200 -0.068 0.000 2.216 9 E HA 0.502 4.850 4.350 -0.004 0.000 0.260 9 E C -1.382 175.214 176.600 -0.006 0.000 0.880 9 E CA -0.602 55.777 56.400 -0.034 0.000 0.765 9 E CB 1.441 31.114 29.700 -0.046 0.000 1.174 9 E HN 0.338 nan 8.360 nan 0.000 0.417 10 I N 5.273 125.852 120.570 0.015 0.000 2.441 10 I HA 0.252 4.420 4.170 -0.004 0.000 0.287 10 I C -0.266 175.902 176.117 0.085 0.000 1.049 10 I CA 0.104 61.430 61.300 0.043 0.000 1.381 10 I CB 0.924 38.944 38.000 0.034 0.000 1.409 10 I HN 0.533 nan 8.210 nan 0.000 0.523 11 I N 5.622 126.248 120.570 0.094 0.000 2.468 11 I HA 0.422 4.590 4.170 -0.004 0.000 0.285 11 I C 0.414 176.607 176.117 0.127 0.000 1.039 11 I CA -0.548 60.833 61.300 0.134 0.000 1.074 11 I CB 1.723 39.787 38.000 0.107 0.000 1.228 11 I HN 0.644 nan 8.210 nan 0.000 0.436 12 G N 4.229 113.099 108.800 0.117 0.000 2.372 12 G HA2 0.594 4.552 3.960 -0.004 0.000 0.283 12 G HA3 0.594 4.552 3.960 -0.004 0.000 0.283 12 G C -0.238 174.765 174.900 0.172 0.000 1.177 12 G CA -0.350 44.821 45.100 0.118 0.000 0.842 12 G HN 0.748 nan 8.290 nan 0.000 0.503 13 A N 4.282 127.246 122.820 0.241 0.000 3.105 13 A HA 0.601 4.919 4.320 -0.004 0.000 0.336 13 A C -2.248 175.600 177.584 0.440 0.000 1.042 13 A CA -1.235 51.055 52.037 0.423 0.000 0.851 13 A CB 1.067 20.275 19.000 0.348 0.000 1.068 13 A HN 0.478 nan 8.150 nan 0.000 0.477 14 P HA 0.208 nan 4.420 nan 0.000 0.256 14 P C -0.976 176.591 177.300 0.444 0.000 1.688 14 P CA 0.419 63.720 63.100 0.336 0.000 1.162 14 P CB -0.412 31.428 31.700 0.233 0.000 1.870 15 F N 2.401 122.426 119.950 0.125 0.000 2.577 15 F HA 0.461 4.985 4.527 -0.004 0.000 0.318 15 F C 0.573 176.366 175.800 -0.012 0.000 1.065 15 F CA -0.508 57.472 58.000 -0.034 0.000 0.929 15 F CB 2.377 41.176 39.000 -0.334 0.000 1.237 15 F HN 0.134 nan 8.300 nan 0.000 0.468 16 S N 1.363 116.587 115.700 -0.792 0.000 3.067 16 S HA 0.199 4.666 4.470 -0.004 0.000 0.253 16 S C 0.331 174.626 174.600 -0.508 0.000 0.942 16 S CA -0.486 57.436 58.200 -0.463 0.000 1.197 16 S CB -0.121 62.942 63.200 -0.228 0.000 1.143 16 S HN 0.624 nan 8.310 nan 0.000 0.638 17 K N 1.587 121.493 120.400 -0.825 0.000 2.487 17 K HA 0.308 4.625 4.320 -0.004 0.000 0.192 17 K C 1.863 178.389 176.600 -0.124 0.000 1.027 17 K CA 0.654 56.719 56.287 -0.370 0.000 1.054 17 K CB -0.352 31.979 32.500 -0.281 0.000 0.824 17 K HN 0.519 nan 8.250 nan 0.000 0.510 18 G N 0.735 109.495 108.800 -0.066 0.000 2.471 18 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.219 18 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.219 18 G C 0.233 175.034 174.900 -0.166 0.000 1.125 18 G CA 0.604 45.739 45.100 0.059 0.000 0.775 18 G HN 0.392 nan 8.290 nan 0.000 0.548 19 Q N -1.902 117.729 119.800 -0.281 0.000 2.534 19 Q HA 0.448 4.785 4.340 -0.004 0.000 0.290 19 Q C -2.442 173.417 176.000 -0.235 0.000 0.991 19 Q CA -1.596 53.945 55.803 -0.436 0.000 0.783 19 Q CB 1.572 29.784 28.738 -0.876 0.000 1.470 19 Q HN -0.072 nan 8.270 nan 0.000 0.406 20 P HA -0.157 nan 4.420 nan 0.000 0.217 20 P C -0.498 176.753 177.300 -0.082 0.000 1.150 20 P CA 0.970 64.008 63.100 -0.104 0.000 0.832 20 P CB 0.291 31.949 31.700 -0.071 0.000 0.787 21 R N 1.016 121.471 120.500 -0.076 0.000 2.351 21 R HA 0.373 4.710 4.340 -0.004 0.000 0.318 21 R C 0.957 177.228 176.300 -0.047 0.000 1.055 21 R CA -0.192 55.881 56.100 -0.044 0.000 0.968 21 R CB 0.210 30.499 30.300 -0.018 0.000 0.974 21 R HN 0.096 nan 8.270 nan 0.000 0.439 22 G N 0.632 109.408 108.800 -0.039 0.000 2.432 22 G HA2 0.412 4.370 3.960 -0.004 0.000 0.257 22 G HA3 0.412 4.370 3.960 -0.004 0.000 0.257 22 G C 0.744 175.633 174.900 -0.018 0.000 1.238 22 G CA 0.380 45.457 45.100 -0.039 0.000 0.838 22 G HN 0.699 nan 8.290 nan 0.000 0.547 23 G N -0.342 108.450 108.800 -0.013 0.000 3.514 23 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.197 23 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.197 23 G C 1.479 176.389 174.900 0.018 0.000 1.098 23 G CA 0.806 45.909 45.100 0.005 0.000 0.884 23 G HN 1.529 nan 8.290 nan 0.000 0.433 24 V N 1.166 121.092 119.914 0.020 0.000 2.546 24 V HA -0.111 4.006 4.120 -0.004 0.000 0.254 24 V C 2.365 178.494 176.094 0.057 0.000 1.076 24 V CA 2.888 65.214 62.300 0.043 0.000 1.087 24 V CB -1.017 30.838 31.823 0.054 0.000 0.674 24 V HN 0.597 nan 8.190 nan 0.000 0.470 25 E N 1.095 121.321 120.200 0.045 0.000 2.338 25 E HA -0.105 4.242 4.350 -0.004 0.000 0.197 25 E C 1.862 178.509 176.600 0.077 0.000 1.007 25 E CA 0.862 57.309 56.400 0.080 0.000 0.849 25 E CB -0.523 29.217 29.700 0.067 0.000 0.774 25 E HN 0.640 nan 8.360 nan 0.000 0.506 26 K N 0.567 120.999 120.400 0.053 0.000 2.444 26 K HA 0.121 4.439 4.320 -0.004 0.000 0.193 26 K C 1.933 178.562 176.600 0.048 0.000 1.024 26 K CA 0.411 56.725 56.287 0.045 0.000 1.077 26 K CB 0.173 32.692 32.500 0.031 0.000 0.833 26 K HN 0.256 nan 8.250 nan 0.000 0.517 27 G N 2.980 111.814 108.800 0.058 0.000 2.514 27 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 27 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 27 G C -1.042 173.890 174.900 0.054 0.000 1.198 27 G CA 0.708 45.842 45.100 0.056 0.000 0.780 27 G HN 0.203 nan 8.290 nan 0.000 0.565 28 P HA -0.076 nan 4.420 nan 0.000 0.216 28 P C 2.257 179.583 177.300 0.043 0.000 1.153 28 P CA 2.138 65.275 63.100 0.062 0.000 0.858 28 P CB -0.190 31.558 31.700 0.080 0.000 0.789 29 A N -0.058 122.787 122.820 0.041 0.000 1.883 29 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 29 A C 2.340 179.937 177.584 0.023 0.000 1.186 29 A CA 2.336 54.390 52.037 0.028 0.000 0.624 29 A CB -1.677 17.339 19.000 0.026 0.000 0.822 29 A HN 0.195 nan 8.150 nan 0.000 0.444 30 A N -0.300 122.535 122.820 0.025 0.000 1.883 30 A HA -0.077 4.241 4.320 -0.004 0.000 0.217 30 A C 2.169 179.764 177.584 0.017 0.000 1.186 30 A CA 1.614 53.663 52.037 0.020 0.000 0.624 30 A CB -0.678 18.335 19.000 0.022 0.000 0.822 30 A HN 0.482 nan 8.150 nan 0.000 0.444 31 L N -1.147 120.089 121.223 0.021 0.000 2.131 31 L HA -0.161 4.177 4.340 -0.004 0.000 0.210 31 L C 2.860 179.739 176.870 0.015 0.000 1.092 31 L CA 1.173 56.024 54.840 0.018 0.000 0.759 31 L CB -0.418 41.654 42.059 0.022 0.000 0.903 31 L HN 0.338 nan 8.230 nan 0.000 0.435 32 R N -0.019 120.491 120.500 0.017 0.000 2.075 32 R HA -0.131 4.206 4.340 -0.004 0.000 0.226 32 R C 2.263 178.567 176.300 0.008 0.000 1.114 32 R CA 0.843 56.950 56.100 0.012 0.000 0.972 32 R CB -0.219 30.089 30.300 0.012 0.000 0.869 32 R HN 0.048 nan 8.270 nan 0.000 0.437 33 K N 1.305 121.710 120.400 0.008 0.000 2.211 33 K HA -0.076 4.241 4.320 -0.004 0.000 0.204 33 K C 1.494 178.097 176.600 0.004 0.000 1.047 33 K CA 1.502 57.793 56.287 0.005 0.000 0.935 33 K CB -0.156 32.348 32.500 0.007 0.000 0.728 33 K HN 0.163 nan 8.250 nan 0.000 0.452 34 A N -0.697 122.126 122.820 0.005 0.000 2.238 34 A HA 0.314 4.632 4.320 -0.004 0.000 0.208 34 A C 1.206 178.791 177.584 0.001 0.000 1.177 34 A CA 0.605 52.644 52.037 0.003 0.000 0.804 34 A CB -0.547 18.456 19.000 0.004 0.000 0.823 34 A HN 0.483 nan 8.150 nan 0.000 0.482 35 G N -1.156 107.645 108.800 0.001 0.000 2.149 35 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.235 35 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.235 35 G C 0.676 175.575 174.900 -0.001 0.000 1.018 35 G CA 0.497 45.596 45.100 -0.001 0.000 0.728 35 G HN 0.826 nan 8.290 nan 0.000 0.508 36 L N 0.440 121.665 121.223 0.003 0.000 1.989 36 L HA -0.031 4.307 4.340 -0.004 0.000 0.211 36 L C 2.844 179.713 176.870 -0.001 0.000 1.071 36 L CA 2.992 57.835 54.840 0.005 0.000 0.749 36 L CB -0.805 41.262 42.059 0.013 0.000 0.890 36 L HN 0.331 nan 8.230 nan 0.000 0.431 37 V N -0.304 119.609 119.914 -0.003 0.000 2.287 37 V HA -0.288 3.830 4.120 -0.004 0.000 0.248 37 V C 2.602 178.686 176.094 -0.016 0.000 1.053 37 V CA 1.974 64.268 62.300 -0.011 0.000 1.027 37 V CB -0.771 31.048 31.823 -0.007 0.000 0.646 37 V HN 0.442 nan 8.190 nan 0.000 0.447 38 E N 0.282 120.475 120.200 -0.011 0.000 2.077 38 E HA -0.176 4.171 4.350 -0.004 0.000 0.193 38 E C 2.217 178.808 176.600 -0.015 0.000 0.989 38 E CA 1.162 57.554 56.400 -0.012 0.000 0.800 38 E CB -0.320 29.375 29.700 -0.009 0.000 0.746 38 E HN 0.552 nan 8.360 nan 0.000 0.452 39 K N 0.066 120.457 120.400 -0.014 0.000 2.147 39 K HA -0.047 4.270 4.320 -0.004 0.000 0.205 39 K C 2.075 178.659 176.600 -0.026 0.000 1.049 39 K CA 0.710 56.986 56.287 -0.017 0.000 0.936 39 K CB -0.103 32.390 32.500 -0.012 0.000 0.722 39 K HN 0.111 nan 8.250 nan 0.000 0.446 40 L N 0.999 122.204 121.223 -0.030 0.000 2.109 40 L HA -0.156 4.181 4.340 -0.004 0.000 0.207 40 L C 2.061 178.897 176.870 -0.056 0.000 1.086 40 L CA 1.208 56.015 54.840 -0.055 0.000 0.760 40 L CB -0.127 41.886 42.059 -0.077 0.000 0.910 40 L HN 0.110 nan 8.230 nan 0.000 0.437 41 K N -0.052 120.327 120.400 -0.036 0.000 2.280 41 K HA -0.179 4.138 4.320 -0.004 0.000 0.202 41 K C 1.617 178.208 176.600 -0.016 0.000 1.047 41 K CA 1.021 57.295 56.287 -0.022 0.000 0.942 41 K CB -0.017 32.473 32.500 -0.016 0.000 0.739 41 K HN 0.387 nan 8.250 nan 0.000 0.457 42 E N 0.651 120.838 120.200 -0.022 0.000 2.478 42 E HA -0.068 4.280 4.350 -0.004 0.000 0.198 42 E C 0.734 177.319 176.600 -0.025 0.000 1.046 42 E CA 0.566 56.955 56.400 -0.018 0.000 0.870 42 E CB 0.105 29.793 29.700 -0.019 0.000 0.818 42 E HN 0.359 nan 8.360 nan 0.000 0.527 43 T N -1.404 113.125 114.554 -0.042 0.000 2.849 43 T HA 0.067 4.414 4.350 -0.004 0.000 0.276 43 T C 1.040 175.741 174.700 0.002 0.000 0.971 43 T CA -0.720 61.340 62.100 -0.067 0.000 0.949 43 T CB 1.264 70.031 68.868 -0.169 0.000 1.093 43 T HN 0.117 nan 8.240 nan 0.000 0.545 44 E N -0.639 119.582 120.200 0.035 0.000 2.526 44 E HA -0.024 4.324 4.350 -0.004 0.000 0.198 44 E C -0.703 176.097 176.600 0.334 0.000 1.091 44 E CA -0.038 56.453 56.400 0.152 0.000 0.880 44 E CB -0.229 29.574 29.700 0.173 0.000 0.873 44 E HN 0.552 nan 8.360 nan 0.000 0.527 45 Y N 1.111 121.396 120.300 -0.025 0.000 2.387 45 Y HA 0.322 4.871 4.550 -0.003 0.000 0.330 45 Y C 0.556 176.410 175.900 -0.077 0.000 1.133 45 Y CA -2.346 55.719 58.100 -0.059 0.000 1.152 45 Y CB 0.927 39.306 38.460 -0.135 0.000 1.215 45 Y HN -0.065 nan 8.280 nan 0.000 0.466 46 N N 1.393 120.114 118.700 0.035 0.000 2.444 46 N HA 0.314 5.051 4.740 -0.004 0.000 0.271 46 N C -1.304 174.187 175.510 -0.032 0.000 1.069 46 N CA -0.010 53.034 53.050 -0.010 0.000 0.965 46 N CB 1.329 39.794 38.487 -0.037 0.000 1.092 46 N HN 0.246 nan 8.380 nan 0.000 0.476 47 V N 3.313 123.208 119.914 -0.031 0.000 2.513 47 V HA 0.484 4.601 4.120 -0.004 0.000 0.299 47 V C 0.315 176.389 176.094 -0.034 0.000 1.035 47 V CA -0.784 61.486 62.300 -0.050 0.000 0.889 47 V CB 2.036 33.825 31.823 -0.057 0.000 0.988 47 V HN 0.523 nan 8.190 nan 0.000 0.440 48 R N 2.341 122.822 120.500 -0.031 0.000 2.502 48 R HA 0.363 4.700 4.340 -0.004 0.000 0.300 48 R C -1.672 174.634 176.300 0.010 0.000 0.984 48 R CA -0.576 55.519 56.100 -0.008 0.000 0.882 48 R CB 1.776 32.074 30.300 -0.004 0.000 1.180 48 R HN 0.795 nan 8.270 nan 0.000 0.444 49 D N 2.165 122.575 120.400 0.017 0.000 2.313 49 D HA 0.047 4.684 4.640 -0.004 0.000 0.239 49 D C 0.627 176.965 176.300 0.064 0.000 1.142 49 D CA 0.031 54.050 54.000 0.033 0.000 0.847 49 D CB 0.845 41.651 40.800 0.010 0.000 1.082 49 D HN 0.638 nan 8.370 nan 0.000 0.480 50 H N 3.381 122.439 119.070 -0.019 0.000 2.535 50 H HA 0.131 4.684 4.556 -0.004 0.000 0.273 50 H C 0.872 176.183 175.328 -0.027 0.000 0.983 50 H CA 0.937 56.971 56.048 -0.023 0.000 1.238 50 H CB 0.451 30.201 29.762 -0.020 0.000 1.412 50 H HN 0.673 nan 8.280 nan 0.000 0.562 51 G N 0.931 109.698 108.800 -0.055 0.000 2.660 51 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.247 51 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.247 51 G C -1.328 173.526 174.900 -0.077 0.000 1.328 51 G CA -0.196 44.841 45.100 -0.104 0.000 0.884 51 G HN 0.374 nan 8.290 nan 0.000 0.531 52 D N 0.500 120.851 120.400 -0.083 0.000 2.225 52 D HA 0.505 5.143 4.640 -0.004 0.000 0.248 52 D C 1.003 177.209 176.300 -0.157 0.000 1.096 52 D CA -0.193 53.769 54.000 -0.064 0.000 0.863 52 D CB 1.279 42.061 40.800 -0.030 0.000 1.156 52 D HN 0.486 nan 8.370 nan 0.000 0.450 53 L N 1.176 122.271 121.223 -0.212 0.000 2.439 53 L HA 0.332 4.670 4.340 -0.004 0.000 0.269 53 L C 0.698 177.186 176.870 -0.636 0.000 1.179 53 L CA -0.489 54.091 54.840 -0.434 0.000 0.828 53 L CB 0.549 42.263 42.059 -0.575 0.000 1.106 53 L HN 0.307 nan 8.230 nan 0.000 0.467 54 A N 3.439 125.943 122.820 -0.527 0.000 2.249 54 A HA 0.634 4.952 4.320 -0.004 0.000 0.314 54 A C -0.876 176.452 177.584 -0.427 0.000 1.290 54 A CA -0.395 51.420 52.037 -0.371 0.000 0.893 54 A CB -0.011 18.881 19.000 -0.179 0.000 1.165 54 A HN 0.440 nan 8.150 nan 0.000 0.530 55 F N 2.562 122.543 119.950 0.051 0.000 2.405 55 F HA 0.393 4.917 4.527 -0.004 0.000 0.355 55 F C 0.681 176.519 175.800 0.063 0.000 1.121 55 F CA -0.777 57.257 58.000 0.056 0.000 1.112 55 F CB 1.582 40.670 39.000 0.145 0.000 1.126 55 F HN 0.436 nan 8.300 nan 0.000 0.481 56 V N 0.484 120.516 119.914 0.198 0.000 2.470 56 V HA 0.230 4.348 4.120 -0.004 0.000 0.276 56 V C 0.145 176.326 176.094 0.146 0.000 1.040 56 V CA -0.793 61.582 62.300 0.124 0.000 1.008 56 V CB 0.577 32.438 31.823 0.064 0.000 0.990 56 V HN 0.561 nan 8.190 nan 0.000 0.477 57 D N 3.585 124.062 120.400 0.127 0.000 2.383 57 D HA 0.208 4.845 4.640 -0.004 0.000 0.252 57 D C -0.164 176.186 176.300 0.084 0.000 1.166 57 D CA 0.084 54.154 54.000 0.117 0.000 0.879 57 D CB 1.886 42.741 40.800 0.091 0.000 1.164 57 D HN 0.530 nan 8.370 nan 0.000 0.462 58 V N 7.140 127.106 119.914 0.085 0.000 2.387 58 V HA 0.129 4.246 4.120 -0.004 0.000 0.260 58 V C -1.595 174.534 176.094 0.058 0.000 1.054 58 V CA -1.172 61.167 62.300 0.065 0.000 0.967 58 V CB 0.598 32.461 31.823 0.066 0.000 1.036 58 V HN 0.442 nan 8.190 nan 0.000 0.481 59 P HA 0.107 nan 4.420 nan 0.000 0.271 59 P C 0.201 177.527 177.300 0.045 0.000 1.218 59 P CA -0.098 63.027 63.100 0.043 0.000 0.780 59 P CB 0.366 32.087 31.700 0.036 0.000 0.901 60 N N 0.281 119.007 118.700 0.043 0.000 2.738 60 N HA -0.178 4.560 4.740 -0.004 0.000 0.249 60 N C -0.528 175.016 175.510 0.057 0.000 1.047 60 N CA 0.727 53.804 53.050 0.046 0.000 0.707 60 N CB -1.742 36.770 38.487 0.042 0.000 0.937 60 N HN 0.473 nan 8.380 nan 0.000 0.545 61 D N 0.144 120.581 120.400 0.062 0.000 2.551 61 D HA 0.149 4.787 4.640 -0.004 0.000 0.223 61 D C -0.528 175.823 176.300 0.085 0.000 1.144 61 D CA 0.060 54.107 54.000 0.078 0.000 1.025 61 D CB -0.235 40.614 40.800 0.081 0.000 1.085 61 D HN 0.221 nan 8.370 nan 0.000 0.506 62 S N 3.814 119.567 115.700 0.090 0.000 2.549 62 S HA 0.201 4.669 4.470 -0.004 0.000 0.283 62 S C -2.040 172.635 174.600 0.125 0.000 1.320 62 S CA -1.069 57.186 58.200 0.092 0.000 1.058 62 S CB 0.750 64.003 63.200 0.088 0.000 0.882 62 S HN 0.432 nan 8.310 nan 0.000 0.498 63 P HA 0.122 nan 4.420 nan 0.000 0.269 63 P C -0.800 176.610 177.300 0.184 0.000 1.209 63 P CA -0.306 62.876 63.100 0.137 0.000 0.776 63 P CB 0.277 32.028 31.700 0.084 0.000 0.876 64 F N 3.848 123.838 119.950 0.066 0.000 2.335 64 F HA 0.139 4.664 4.527 -0.004 0.000 0.365 64 F C 1.401 177.228 175.800 0.044 0.000 1.122 64 F CA 0.235 58.274 58.000 0.066 0.000 1.151 64 F CB 0.087 39.142 39.000 0.092 0.000 1.282 64 F HN 0.557 nan 8.300 nan 0.000 0.513 65 Q N 3.014 122.603 119.800 -0.352 0.000 2.108 65 Q HA -0.388 3.950 4.340 -0.004 0.000 0.376 65 Q C 1.033 176.973 176.000 -0.100 0.000 1.048 65 Q CA 2.232 57.866 55.803 -0.283 0.000 0.965 65 Q CB -1.391 27.095 28.738 -0.419 0.000 2.066 65 Q HN 0.755 nan 8.270 nan 0.000 0.828 66 I N 0.517 121.055 120.570 -0.053 0.000 4.035 66 I HA 0.136 4.303 4.170 -0.004 0.000 0.321 66 I C 0.016 176.163 176.117 0.050 0.000 1.289 66 I CA -0.002 61.299 61.300 0.000 0.000 1.236 66 I CB 1.095 39.089 38.000 -0.011 0.000 1.076 66 I HN 0.157 nan 8.210 nan 0.000 0.418 67 V N 3.371 123.348 119.914 0.105 0.000 2.529 67 V HA 0.028 4.146 4.120 -0.004 0.000 0.292 67 V C 0.114 176.296 176.094 0.147 0.000 1.028 67 V CA 0.134 62.523 62.300 0.147 0.000 1.074 67 V CB 0.196 32.161 31.823 0.238 0.000 0.958 67 V HN 0.188 nan 8.190 nan 0.000 0.481 68 K N 3.969 124.434 120.400 0.109 0.000 2.110 68 K HA 0.374 4.691 4.320 -0.004 0.000 0.263 68 K C 0.570 177.240 176.600 0.117 0.000 0.975 68 K CA -0.716 55.627 56.287 0.095 0.000 0.895 68 K CB 0.474 33.003 32.500 0.048 0.000 1.060 68 K HN 0.667 nan 8.250 nan 0.000 0.448 69 N N 1.353 120.118 118.700 0.109 0.000 2.708 69 N HA -0.155 4.583 4.740 -0.004 0.000 0.251 69 N C -1.841 173.782 175.510 0.188 0.000 1.017 69 N CA 0.476 53.600 53.050 0.123 0.000 0.742 69 N CB -0.920 37.616 38.487 0.083 0.000 0.943 69 N HN 0.574 nan 8.380 nan 0.000 0.539 70 P HA -0.201 nan 4.420 nan 0.000 0.215 70 P C 1.305 178.760 177.300 0.259 0.000 1.157 70 P CA 1.414 64.720 63.100 0.344 0.000 0.868 70 P CB 0.099 31.982 31.700 0.305 0.000 0.788 71 R N -0.113 120.475 120.500 0.146 0.000 2.075 71 R HA -0.014 4.324 4.340 -0.004 0.000 0.232 71 R C 2.770 179.086 176.300 0.027 0.000 1.126 71 R CA 1.554 57.686 56.100 0.054 0.000 0.963 71 R CB -0.967 29.373 30.300 0.067 0.000 0.858 71 R HN 0.190 nan 8.270 nan 0.000 0.435 72 S N 0.446 116.206 115.700 0.100 0.000 2.382 72 S HA -0.089 4.379 4.470 -0.004 0.000 0.228 72 S C 2.089 176.786 174.600 0.161 0.000 1.027 72 S CA 1.098 59.389 58.200 0.152 0.000 0.991 72 S CB -0.074 63.253 63.200 0.211 0.000 0.823 72 S HN 0.074 nan 8.310 nan 0.000 0.469 73 V N 1.343 121.378 119.914 0.200 0.000 2.379 73 V HA -0.077 4.040 4.120 -0.004 0.000 0.245 73 V C 2.571 178.516 176.094 -0.248 0.000 1.044 73 V CA 1.852 64.229 62.300 0.129 0.000 1.036 73 V CB -1.294 30.742 31.823 0.354 0.000 0.664 73 V HN 0.575 nan 8.190 nan 0.000 0.453 74 G N -0.287 108.193 108.800 -0.534 0.000 2.408 74 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.217 74 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.217 74 G C 1.605 176.329 174.900 -0.294 0.000 1.150 74 G CA 1.121 45.624 45.100 -0.995 0.000 0.776 74 G HN 0.444 nan 8.290 nan 0.000 0.542 75 K N 1.243 121.499 120.400 -0.240 0.000 2.031 75 K HA 0.237 4.554 4.320 -0.004 0.000 0.205 75 K C 2.673 179.129 176.600 -0.240 0.000 1.049 75 K CA 1.417 57.586 56.287 -0.197 0.000 0.939 75 K CB -0.783 31.659 32.500 -0.096 0.000 0.717 75 K HN 0.124 nan 8.250 nan 0.000 0.438 76 A N 1.079 123.694 122.820 -0.341 0.000 1.940 76 A HA -0.165 4.152 4.320 -0.004 0.000 0.219 76 A C 1.936 179.272 177.584 -0.413 0.000 1.176 76 A CA 1.848 53.564 52.037 -0.535 0.000 0.631 76 A CB -0.622 17.340 19.000 -1.731 0.000 0.814 76 A HN 0.426 nan 8.150 nan 0.000 0.446 77 N N -0.795 117.693 118.700 -0.353 0.000 2.354 77 N HA -0.104 4.633 4.740 -0.004 0.000 0.179 77 N C 1.738 177.102 175.510 -0.244 0.000 1.021 77 N CA 1.191 54.181 53.050 -0.099 0.000 0.887 77 N CB -0.079 38.505 38.487 0.161 0.000 0.974 77 N HN 0.803 nan 8.380 nan 0.000 0.437 78 E N 1.158 120.959 120.200 -0.665 0.000 2.072 78 E HA -0.171 4.177 4.350 -0.004 0.000 0.190 78 E C 1.915 178.086 176.600 -0.716 0.000 0.982 78 E CA 0.718 56.202 56.400 -1.527 0.000 0.803 78 E CB 0.100 28.865 29.700 -1.558 0.000 0.755 78 E HN 0.285 nan 8.360 nan 0.000 0.453 79 Q N 0.264 119.840 119.800 -0.372 0.000 2.020 79 Q HA -0.197 4.140 4.340 -0.004 0.000 0.202 79 Q C 2.363 178.305 176.000 -0.096 0.000 0.982 79 Q CA 1.504 57.205 55.803 -0.170 0.000 0.838 79 Q CB -0.150 28.576 28.738 -0.021 0.000 0.899 79 Q HN 0.354 nan 8.270 nan 0.000 0.423 80 L N 0.766 121.979 121.223 -0.017 0.000 2.012 80 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 80 L C 2.250 179.122 176.870 0.003 0.000 1.073 80 L CA 2.349 57.219 54.840 0.049 0.000 0.748 80 L CB -0.990 41.135 42.059 0.109 0.000 0.891 80 L HN 0.287 nan 8.230 nan 0.000 0.431 81 A N -0.473 122.317 122.820 -0.050 0.000 1.908 81 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 81 A C 2.471 180.034 177.584 -0.034 0.000 1.181 81 A CA 2.135 54.171 52.037 -0.002 0.000 0.627 81 A CB -1.268 17.732 19.000 -0.000 0.000 0.818 81 A HN 0.626 nan 8.150 nan 0.000 0.445 82 A N -0.477 122.276 122.820 -0.112 0.000 1.851 82 A HA -0.079 4.238 4.320 -0.004 0.000 0.216 82 A C 2.250 179.800 177.584 -0.056 0.000 1.195 82 A CA 2.089 54.073 52.037 -0.087 0.000 0.622 82 A CB -1.215 17.715 19.000 -0.117 0.000 0.831 82 A HN 0.492 nan 8.150 nan 0.000 0.444 83 V N -0.322 119.558 119.914 -0.057 0.000 2.282 83 V HA -0.267 3.851 4.120 -0.004 0.000 0.249 83 V C 2.574 178.613 176.094 -0.091 0.000 1.057 83 V CA 2.132 64.382 62.300 -0.083 0.000 1.032 83 V CB -0.933 30.850 31.823 -0.066 0.000 0.645 83 V HN 0.377 nan 8.190 nan 0.000 0.447 84 V N 0.205 120.100 119.914 -0.032 0.000 2.343 84 V HA -0.246 3.872 4.120 -0.004 0.000 0.247 84 V C 2.694 178.791 176.094 0.005 0.000 1.051 84 V CA 1.933 64.231 62.300 -0.003 0.000 1.036 84 V CB -1.133 30.732 31.823 0.069 0.000 0.654 84 V HN 0.568 nan 8.190 nan 0.000 0.451 85 A N -0.244 122.588 122.820 0.020 0.000 1.933 85 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 85 A C 2.174 179.753 177.584 -0.009 0.000 1.175 85 A CA 2.045 54.098 52.037 0.026 0.000 0.628 85 A CB -0.480 18.536 19.000 0.027 0.000 0.814 85 A HN 0.534 nan 8.150 nan 0.000 0.444 86 E N -0.010 120.169 120.200 -0.035 0.000 2.038 86 E HA -0.164 4.184 4.350 -0.004 0.000 0.195 86 E C 2.295 178.861 176.600 -0.057 0.000 1.000 86 E CA 2.398 58.767 56.400 -0.050 0.000 0.803 86 E CB -0.543 29.114 29.700 -0.070 0.000 0.750 86 E HN 0.704 nan 8.360 nan 0.000 0.448 87 T N -1.559 112.947 114.554 -0.081 0.000 2.821 87 T HA -0.121 4.227 4.350 -0.004 0.000 0.267 87 T C 1.786 176.464 174.700 -0.037 0.000 1.046 87 T CA 0.928 62.982 62.100 -0.076 0.000 1.139 87 T CB -0.204 68.599 68.868 -0.109 0.000 0.871 87 T HN 0.014 nan 8.240 nan 0.000 0.454 88 Q N 1.175 120.964 119.800 -0.018 0.000 2.124 88 Q HA -0.041 4.297 4.340 -0.004 0.000 0.202 88 Q C 2.335 178.346 176.000 0.017 0.000 0.977 88 Q CA 1.401 57.221 55.803 0.027 0.000 0.850 88 Q CB -0.385 28.394 28.738 0.068 0.000 0.901 88 Q HN 0.688 nan 8.270 nan 0.000 0.429 89 K N 0.831 121.221 120.400 -0.016 0.000 2.063 89 K HA -0.106 4.211 4.320 -0.004 0.000 0.208 89 K C 1.129 177.718 176.600 -0.019 0.000 1.048 89 K CA 1.065 57.333 56.287 -0.033 0.000 0.928 89 K CB 0.005 32.487 32.500 -0.031 0.000 0.713 89 K HN 0.168 nan 8.250 nan 0.000 0.442 90 N N 0.404 119.094 118.700 -0.017 0.000 2.567 90 N HA -0.038 4.700 4.740 -0.004 0.000 0.195 90 N C 0.503 176.010 175.510 -0.005 0.000 1.242 90 N CA 1.006 54.047 53.050 -0.015 0.000 0.884 90 N CB 0.376 38.849 38.487 -0.024 0.000 1.007 90 N HN 0.514 nan 8.380 nan 0.000 0.450 91 G N 1.479 110.289 108.800 0.017 0.000 2.179 91 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.257 91 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.257 91 G C 0.358 175.266 174.900 0.014 0.000 1.010 91 G CA 1.020 46.142 45.100 0.038 0.000 0.736 91 G HN 0.516 nan 8.290 nan 0.000 0.513 92 T N -1.757 112.797 114.554 0.001 0.000 2.943 92 T HA 0.736 5.084 4.350 -0.004 0.000 0.284 92 T C 0.432 175.122 174.700 -0.017 0.000 1.015 92 T CA -1.037 61.046 62.100 -0.028 0.000 1.042 92 T CB 1.901 70.742 68.868 -0.044 0.000 1.055 92 T HN 0.474 nan 8.240 nan 0.000 0.500 93 I N 3.262 123.820 120.570 -0.021 0.000 2.371 93 I HA 0.255 4.423 4.170 -0.004 0.000 0.290 93 I C 0.859 176.983 176.117 0.012 0.000 1.028 93 I CA -0.584 60.729 61.300 0.023 0.000 1.345 93 I CB 1.326 39.409 38.000 0.139 0.000 1.407 93 I HN 0.853 nan 8.210 nan 0.000 0.501 94 S N 6.154 121.842 115.700 -0.020 0.000 2.499 94 S HA 0.578 5.045 4.470 -0.004 0.000 0.279 94 S C -0.511 174.121 174.600 0.054 0.000 1.219 94 S CA -0.689 57.507 58.200 -0.006 0.000 1.062 94 S CB 1.618 64.798 63.200 -0.034 0.000 0.978 94 S HN 0.336 nan 8.310 nan 0.000 0.489 95 V N 4.187 124.146 119.914 0.076 0.000 2.357 95 V HA 0.325 4.442 4.120 -0.004 0.000 0.281 95 V C -0.416 175.735 176.094 0.094 0.000 1.015 95 V CA -0.725 61.644 62.300 0.116 0.000 0.827 95 V CB 1.317 33.235 31.823 0.159 0.000 1.018 95 V HN 0.867 nan 8.190 nan 0.000 0.432 96 V N 6.477 126.451 119.914 0.100 0.000 2.465 96 V HA 0.409 4.527 4.120 -0.004 0.000 0.279 96 V C 0.053 176.209 176.094 0.104 0.000 1.045 96 V CA -0.407 61.962 62.300 0.115 0.000 0.938 96 V CB 1.677 33.589 31.823 0.147 0.000 0.986 96 V HN 0.623 nan 8.190 nan 0.000 0.467 97 L N 4.836 126.124 121.223 0.108 0.000 2.262 97 L HA 0.532 4.870 4.340 -0.004 0.000 0.288 97 L C 0.980 177.919 176.870 0.116 0.000 1.035 97 L CA -0.218 54.678 54.840 0.093 0.000 0.820 97 L CB 1.140 43.248 42.059 0.083 0.000 1.204 97 L HN 0.793 nan 8.230 nan 0.000 0.424 98 G N 2.271 111.131 108.800 0.099 0.000 2.406 98 G HA2 0.373 4.330 3.960 -0.004 0.000 0.251 98 G HA3 0.373 4.330 3.960 -0.004 0.000 0.251 98 G C 0.787 175.760 174.900 0.122 0.000 1.271 98 G CA 0.166 45.339 45.100 0.122 0.000 0.859 98 G HN 0.761 nan 8.290 nan 0.000 0.540 99 G N 2.052 110.947 108.800 0.157 0.000 1.967 99 G HA2 0.001 3.959 3.960 -0.004 0.000 1.010 99 G HA3 0.001 3.959 3.960 -0.004 0.000 1.010 99 G C 0.430 175.423 174.900 0.156 0.000 1.140 99 G CA 0.808 46.003 45.100 0.159 0.000 1.465 99 G HN 1.051 nan 8.290 nan 0.000 0.792 100 D N -3.503 117.009 120.400 0.187 0.000 2.329 100 D HA 0.161 4.799 4.640 -0.004 0.000 0.246 100 D C 0.979 177.468 176.300 0.315 0.000 1.111 100 D CA -0.377 53.764 54.000 0.237 0.000 0.941 100 D CB 0.505 41.435 40.800 0.218 0.000 1.169 100 D HN 0.521 nan 8.370 nan 0.000 0.441 101 H N -0.704 118.512 119.070 0.243 0.000 2.568 101 H HA -0.088 4.466 4.556 -0.004 0.000 0.281 101 H C 1.379 176.873 175.328 0.275 0.000 1.028 101 H CA 0.533 56.720 56.048 0.231 0.000 1.199 101 H CB 0.388 30.289 29.762 0.231 0.000 1.352 101 H HN 0.500 nan 8.280 nan 0.000 0.605 102 S N -0.473 115.463 115.700 0.393 0.000 2.515 102 S HA -0.090 4.378 4.470 -0.004 0.000 0.231 102 S C 1.845 176.585 174.600 0.235 0.000 0.987 102 S CA 0.263 58.636 58.200 0.288 0.000 0.936 102 S CB -0.021 63.346 63.200 0.278 0.000 0.766 102 S HN 0.297 nan 8.310 nan 0.000 0.528 103 M N 1.587 121.335 119.600 0.247 0.000 2.557 103 M HA 0.270 4.747 4.480 -0.004 0.000 0.259 103 M C 2.281 178.718 176.300 0.227 0.000 1.086 103 M CA 0.637 56.037 55.300 0.167 0.000 1.096 103 M CB -1.793 30.899 32.600 0.154 0.000 1.424 103 M HN 0.560 nan 8.290 nan 0.000 0.488 104 A N 0.296 123.301 122.820 0.308 0.000 2.121 104 A HA -0.079 4.239 4.320 -0.004 0.000 0.218 104 A C 2.230 179.976 177.584 0.270 0.000 1.154 104 A CA 0.876 53.108 52.037 0.325 0.000 0.679 104 A CB -0.703 18.532 19.000 0.392 0.000 0.795 104 A HN 0.449 nan 8.150 nan 0.000 0.458 105 I N -0.548 120.166 120.570 0.240 0.000 2.113 105 I HA -0.196 3.972 4.170 -0.004 0.000 0.238 105 I C 2.737 179.020 176.117 0.276 0.000 1.070 105 I CA 1.364 62.793 61.300 0.216 0.000 1.332 105 I CB -0.669 37.433 38.000 0.171 0.000 1.044 105 I HN 0.386 nan 8.210 nan 0.000 0.402 106 G N -0.577 108.405 108.800 0.305 0.000 2.408 106 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.217 106 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.217 106 G C 1.759 176.800 174.900 0.235 0.000 1.150 106 G CA 0.933 46.229 45.100 0.325 0.000 0.776 106 G HN 0.374 nan 8.290 nan 0.000 0.542 107 S N 0.383 116.214 115.700 0.218 0.000 2.351 107 S HA -0.107 4.361 4.470 -0.004 0.000 0.220 107 S C 2.414 177.145 174.600 0.218 0.000 1.035 107 S CA 1.361 59.705 58.200 0.240 0.000 1.031 107 S CB -0.323 63.059 63.200 0.303 0.000 0.928 107 S HN 0.347 nan 8.310 nan 0.000 0.433 108 I N 0.941 121.561 120.570 0.084 0.000 2.252 108 I HA -0.119 4.048 4.170 -0.004 0.000 0.245 108 I C 2.653 178.819 176.117 0.082 0.000 1.102 108 I CA 1.052 62.290 61.300 -0.103 0.000 1.385 108 I CB -0.526 37.369 38.000 -0.174 0.000 1.064 108 I HN 0.293 nan 8.210 nan 0.000 0.414 109 S N 0.922 116.718 115.700 0.159 0.000 2.359 109 S HA -0.154 4.314 4.470 -0.004 0.000 0.224 109 S C 2.154 176.880 174.600 0.210 0.000 1.035 109 S CA 1.552 59.873 58.200 0.203 0.000 1.018 109 S CB -0.820 62.583 63.200 0.338 0.000 0.876 109 S HN 0.644 nan 8.310 nan 0.000 0.448 110 G N 0.464 109.394 108.800 0.216 0.000 2.446 110 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.217 110 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.217 110 G C 1.142 176.170 174.900 0.214 0.000 1.168 110 G CA 1.232 46.436 45.100 0.175 0.000 0.771 110 G HN 0.667 nan 8.290 nan 0.000 0.551 111 H N 0.636 119.785 119.070 0.132 0.000 2.290 111 H HA -0.047 4.506 4.556 -0.004 0.000 0.298 111 H C 2.858 178.277 175.328 0.151 0.000 1.087 111 H CA 1.051 57.203 56.048 0.172 0.000 1.291 111 H CB 0.028 29.930 29.762 0.233 0.000 1.369 111 H HN 0.347 nan 8.280 nan 0.000 0.492 112 A N 1.045 123.966 122.820 0.168 0.000 2.024 112 A HA -0.195 4.122 4.320 -0.004 0.000 0.220 112 A C 2.378 180.010 177.584 0.080 0.000 1.164 112 A CA 1.442 53.517 52.037 0.064 0.000 0.643 112 A CB -0.477 18.544 19.000 0.035 0.000 0.806 112 A HN 0.477 nan 8.150 nan 0.000 0.451 113 R N -0.921 119.639 120.500 0.101 0.000 2.081 113 R HA -0.090 4.247 4.340 -0.004 0.000 0.235 113 R C 1.926 178.238 176.300 0.019 0.000 1.131 113 R CA 1.619 57.758 56.100 0.065 0.000 0.960 113 R CB -0.386 29.958 30.300 0.074 0.000 0.856 113 R HN 0.426 nan 8.270 nan 0.000 0.436 114 V N -0.717 119.203 119.914 0.009 0.000 2.535 114 V HA -0.105 4.012 4.120 -0.004 0.000 0.246 114 V C 0.188 176.091 176.094 -0.318 0.000 1.045 114 V CA 1.261 63.467 62.300 -0.156 0.000 1.058 114 V CB -0.277 31.436 31.823 -0.183 0.000 0.689 114 V HN 0.321 nan 8.190 nan 0.000 0.461 115 H N 0.498 119.628 119.070 0.100 0.000 2.541 115 H HA 0.255 4.809 4.556 -0.004 0.000 0.246 115 H C -1.825 173.492 175.328 -0.019 0.000 1.341 115 H CA -1.564 54.510 56.048 0.044 0.000 1.469 115 H CB 1.042 30.842 29.762 0.064 0.000 1.472 115 H HN 0.146 nan 8.280 nan 0.000 0.503 116 P HA -0.162 nan 4.420 nan 0.000 0.225 116 P C 0.471 177.782 177.300 0.018 0.000 1.148 116 P CA 1.124 64.243 63.100 0.031 0.000 0.779 116 P CB 0.489 32.202 31.700 0.021 0.000 0.780 117 D N -0.366 120.053 120.400 0.033 0.000 2.427 117 D HA 0.062 4.699 4.640 -0.004 0.000 0.224 117 D C 0.830 177.126 176.300 -0.006 0.000 1.157 117 D CA -0.478 53.528 54.000 0.010 0.000 0.828 117 D CB -0.792 40.018 40.800 0.016 0.000 0.974 117 D HN 0.139 nan 8.370 nan 0.000 0.498 118 L N 0.394 121.601 121.223 -0.027 0.000 2.464 118 L HA 0.447 4.785 4.340 -0.004 0.000 0.264 118 L C 0.197 177.047 176.870 -0.034 0.000 1.199 118 L CA -1.269 53.530 54.840 -0.068 0.000 0.818 118 L CB 0.635 42.559 42.059 -0.225 0.000 1.102 118 L HN 0.178 nan 8.230 nan 0.000 0.473 119 C N 0.024 119.328 119.300 0.006 0.000 2.667 119 C HA 0.922 5.380 4.460 -0.004 0.000 0.323 119 C C -0.098 174.956 174.990 0.105 0.000 1.214 119 C CA -0.932 58.112 59.018 0.044 0.000 1.721 119 C CB 1.032 28.806 27.740 0.056 0.000 2.275 119 C HN 0.772 nan 8.230 nan 0.000 0.491 120 V N 2.654 122.637 119.914 0.115 0.000 2.409 120 V HA 0.437 4.554 4.120 -0.004 0.000 0.291 120 V C -0.144 176.052 176.094 0.170 0.000 1.020 120 V CA -0.227 62.185 62.300 0.188 0.000 0.848 120 V CB 1.330 33.270 31.823 0.195 0.000 0.990 120 V HN 0.822 nan 8.190 nan 0.000 0.430 121 I N 4.671 125.359 120.570 0.196 0.000 2.312 121 I HA 0.290 4.458 4.170 -0.004 0.000 0.290 121 I C -0.639 175.591 176.117 0.188 0.000 1.008 121 I CA -0.214 61.178 61.300 0.154 0.000 1.226 121 I CB 1.090 39.167 38.000 0.129 0.000 1.371 121 I HN 0.643 nan 8.210 nan 0.000 0.468 122 W N 8.187 129.450 121.300 -0.062 0.000 2.322 122 W HA 0.404 5.062 4.660 -0.003 0.000 0.321 122 W C -1.267 175.269 176.519 0.028 0.000 0.991 122 W CA -0.573 56.765 57.345 -0.012 0.000 1.448 122 W CB 1.457 30.829 29.460 -0.146 0.000 1.239 122 W HN 0.096 nan 8.180 nan 0.000 0.399 123 V N 6.874 126.723 119.914 -0.109 0.000 2.370 123 V HA 0.147 4.265 4.120 -0.004 0.000 0.257 123 V C 0.167 176.154 176.094 -0.179 0.000 1.064 123 V CA 0.581 62.703 62.300 -0.296 0.000 0.975 123 V CB 0.577 31.765 31.823 -1.057 0.000 1.067 123 V HN 0.424 nan 8.190 nan 0.000 0.485 124 D N 3.176 123.655 120.400 0.132 0.000 2.677 124 D HA 0.629 5.267 4.640 -0.004 0.000 0.298 124 D C 0.311 176.671 176.300 0.100 0.000 1.250 124 D CA 0.019 54.153 54.000 0.223 0.000 0.888 124 D CB 2.731 43.908 40.800 0.629 0.000 1.397 124 D HN 0.326 nan 8.370 nan 0.000 0.461 125 A N 0.044 122.851 122.820 -0.022 0.000 2.229 125 A HA 0.224 4.542 4.320 -0.004 0.000 0.211 125 A C -0.045 177.255 177.584 -0.474 0.000 1.193 125 A CA 0.531 52.394 52.037 -0.290 0.000 0.879 125 A CB -0.091 18.644 19.000 -0.442 0.000 0.911 125 A HN 0.505 nan 8.150 nan 0.000 0.492 126 H N -1.532 117.596 119.070 0.097 0.000 2.622 126 H HA 0.408 4.961 4.556 -0.004 0.000 0.363 126 H C 1.216 176.540 175.328 -0.007 0.000 1.151 126 H CA 0.105 56.173 56.048 0.032 0.000 1.184 126 H CB 1.541 31.333 29.762 0.050 0.000 1.643 126 H HN 0.123 nan 8.280 nan 0.000 0.531 127 T N -2.196 112.288 114.554 -0.117 0.000 2.985 127 T HA -0.068 4.280 4.350 -0.004 0.000 0.266 127 T C 0.175 174.733 174.700 -0.237 0.000 1.076 127 T CA 0.504 62.303 62.100 -0.502 0.000 1.135 127 T CB -0.209 68.305 68.868 -0.589 0.000 0.890 127 T HN 0.718 nan 8.240 nan 0.000 0.480 128 D N 0.348 120.710 120.400 -0.064 0.000 2.689 128 D HA -0.145 4.492 4.640 -0.004 0.000 0.237 128 D C -0.021 176.205 176.300 -0.124 0.000 1.148 128 D CA 0.419 54.386 54.000 -0.054 0.000 0.656 128 D CB -1.710 39.112 40.800 0.036 0.000 1.050 128 D HN 0.603 nan 8.370 nan 0.000 0.426 129 I N -0.802 119.704 120.570 -0.107 0.000 3.707 129 I HA 0.025 4.193 4.170 -0.004 0.000 0.330 129 I C 0.046 176.124 176.117 -0.065 0.000 1.572 129 I CA -0.305 60.940 61.300 -0.092 0.000 1.104 129 I CB 0.146 38.094 38.000 -0.087 0.000 1.240 129 I HN -0.126 nan 8.210 nan 0.000 0.475 130 N N 2.083 120.751 118.700 -0.054 0.000 2.513 130 N HA 0.114 4.852 4.740 -0.004 0.000 0.268 130 N C 0.117 175.551 175.510 -0.126 0.000 1.180 130 N CA 0.390 53.407 53.050 -0.055 0.000 0.948 130 N CB 1.157 39.627 38.487 -0.028 0.000 1.083 130 N HN 0.277 nan 8.380 nan 0.000 0.455 131 T N -0.673 113.785 114.554 -0.161 0.000 2.934 131 T HA 0.347 4.695 4.350 -0.004 0.000 0.283 131 T C -1.815 172.691 174.700 -0.324 0.000 1.005 131 T CA -1.772 60.104 62.100 -0.373 0.000 1.041 131 T CB 1.743 70.500 68.868 -0.184 0.000 1.042 131 T HN 0.144 nan 8.240 nan 0.000 0.505 132 P HA -0.047 nan 4.420 nan 0.000 0.218 132 P C 1.360 178.615 177.300 -0.074 0.000 1.146 132 P CA 0.977 63.954 63.100 -0.205 0.000 0.820 132 P CB -0.061 31.532 31.700 -0.177 0.000 0.778 133 L N -1.731 119.452 121.223 -0.065 0.000 2.209 133 L HA -0.023 4.314 4.340 -0.004 0.000 0.207 133 L C 2.285 179.141 176.870 -0.024 0.000 1.094 133 L CA 1.860 56.689 54.840 -0.017 0.000 0.790 133 L CB -1.279 40.792 42.059 0.020 0.000 0.932 133 L HN 0.126 nan 8.230 nan 0.000 0.447 134 T N -4.125 110.410 114.554 -0.032 0.000 3.057 134 T HA -0.007 4.341 4.350 -0.004 0.000 0.254 134 T C 1.061 175.751 174.700 -0.017 0.000 1.094 134 T CA 0.235 62.322 62.100 -0.020 0.000 1.088 134 T CB -0.705 68.158 68.868 -0.008 0.000 0.934 134 T HN 0.298 nan 8.240 nan 0.000 0.497 135 T N 0.936 115.477 114.554 -0.022 0.000 2.946 135 T HA 0.222 4.570 4.350 -0.004 0.000 0.311 135 T C 1.027 175.727 174.700 0.001 0.000 1.063 135 T CA -0.158 61.939 62.100 -0.005 0.000 1.139 135 T CB 1.060 69.929 68.868 0.003 0.000 0.994 135 T HN 0.133 nan 8.240 nan 0.000 0.547 136 S N 1.460 117.166 115.700 0.009 0.000 2.441 136 S HA 0.148 4.616 4.470 -0.004 0.000 0.224 136 S C 1.169 175.776 174.600 0.012 0.000 1.043 136 S CA 0.136 58.341 58.200 0.008 0.000 0.948 136 S CB 0.029 63.236 63.200 0.011 0.000 0.810 136 S HN 1.007 nan 8.310 nan 0.000 0.504 137 S N 0.220 115.933 115.700 0.023 0.000 2.578 137 S HA 0.662 5.130 4.470 -0.004 0.000 0.301 137 S C 0.625 175.245 174.600 0.033 0.000 1.091 137 S CA -0.500 57.715 58.200 0.026 0.000 1.032 137 S CB 1.611 64.832 63.200 0.035 0.000 1.064 137 S HN 0.197 nan 8.310 nan 0.000 0.508 138 G N 1.139 109.958 108.800 0.031 0.000 3.262 138 G HA2 0.104 4.062 3.960 -0.004 0.000 0.228 138 G HA3 0.104 4.062 3.960 -0.004 0.000 0.228 138 G C -0.044 174.890 174.900 0.056 0.000 1.197 138 G CA -0.584 44.543 45.100 0.045 0.000 0.819 138 G HN 0.669 nan 8.290 nan 0.000 0.531 139 N N 0.806 119.539 118.700 0.055 0.000 2.452 139 N HA 0.114 4.852 4.740 -0.004 0.000 0.266 139 N C 1.239 176.838 175.510 0.150 0.000 1.175 139 N CA -0.128 52.955 53.050 0.055 0.000 0.945 139 N CB 1.926 40.410 38.487 -0.005 0.000 1.063 139 N HN 0.042 nan 8.380 nan 0.000 0.472 140 L N 1.729 123.030 121.223 0.130 0.000 2.217 140 L HA -0.126 4.212 4.340 -0.004 0.000 0.211 140 L C 2.033 179.043 176.870 0.233 0.000 1.107 140 L CA 0.810 55.736 54.840 0.143 0.000 0.783 140 L CB -0.422 41.697 42.059 0.100 0.000 0.919 140 L HN 0.733 nan 8.230 nan 0.000 0.442 141 H N -2.075 117.054 119.070 0.099 0.000 2.543 141 H HA -0.035 4.518 4.556 -0.004 0.000 0.286 141 H C 1.652 177.061 175.328 0.134 0.000 1.037 141 H CA 0.578 56.713 56.048 0.145 0.000 1.250 141 H CB -0.091 29.763 29.762 0.153 0.000 1.373 141 H HN 0.246 nan 8.280 nan 0.000 0.580 142 G N -0.083 108.816 108.800 0.165 0.000 3.393 142 G HA2 0.086 4.044 3.960 -0.004 0.000 0.255 142 G HA3 0.086 4.044 3.960 -0.004 0.000 0.255 142 G C 0.638 175.556 174.900 0.029 0.000 1.097 142 G CA -0.300 44.785 45.100 -0.024 0.000 0.780 142 G HN 0.485 nan 8.290 nan 0.000 0.540 143 Q N -0.595 119.253 119.800 0.080 0.000 2.113 143 Q HA 0.097 4.435 4.340 -0.004 0.000 0.225 143 Q C -1.438 174.658 176.000 0.161 0.000 0.786 143 Q CA -0.872 54.983 55.803 0.088 0.000 0.989 143 Q CB 1.024 29.847 28.738 0.143 0.000 1.174 143 Q HN 0.187 nan 8.270 nan 0.000 0.470 144 P HA -0.253 nan 4.420 nan 0.000 0.216 144 P C 1.441 178.809 177.300 0.113 0.000 1.167 144 P CA 1.449 64.627 63.100 0.130 0.000 0.914 144 P CB 0.062 31.872 31.700 0.182 0.000 0.793 145 V N -0.346 119.511 119.914 -0.095 0.000 2.469 145 V HA -0.282 3.836 4.120 -0.004 0.000 0.251 145 V C 2.442 178.522 176.094 -0.023 0.000 1.064 145 V CA 2.102 64.308 62.300 -0.157 0.000 1.066 145 V CB -1.892 29.710 31.823 -0.368 0.000 0.667 145 V HN 0.141 nan 8.190 nan 0.000 0.461 146 A N -0.408 122.417 122.820 0.009 0.000 1.933 146 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 146 A C 1.910 179.508 177.584 0.024 0.000 1.175 146 A CA 1.671 53.692 52.037 -0.027 0.000 0.628 146 A CB -0.638 18.236 19.000 -0.211 0.000 0.814 146 A HN 0.510 nan 8.150 nan 0.000 0.444 147 F N -0.593 119.354 119.950 -0.006 0.000 2.661 147 F HA 0.157 4.681 4.527 -0.004 0.000 0.298 147 F C 1.712 177.518 175.800 0.011 0.000 1.137 147 F CA 0.580 58.605 58.000 0.043 0.000 1.454 147 F CB -0.080 38.880 39.000 -0.068 0.000 1.103 147 F HN 0.094 nan 8.300 nan 0.000 0.577 148 L N -1.167 120.147 121.223 0.152 0.000 2.425 148 L HA 0.140 4.478 4.340 -0.004 0.000 0.215 148 L C 0.689 177.570 176.870 0.019 0.000 1.065 148 L CA 0.056 54.940 54.840 0.073 0.000 0.842 148 L CB -0.064 42.031 42.059 0.060 0.000 1.033 148 L HN -0.115 nan 8.230 nan 0.000 0.474 149 L N 1.143 122.368 121.223 0.002 0.000 2.455 149 L HA -0.004 4.333 4.340 -0.004 0.000 0.272 149 L C 1.282 178.129 176.870 -0.039 0.000 1.174 149 L CA 0.196 55.021 54.840 -0.025 0.000 0.869 149 L CB 0.914 42.953 42.059 -0.033 0.000 1.130 149 L HN 0.150 nan 8.230 nan 0.000 0.474 150 K N 1.952 122.326 120.400 -0.044 0.000 2.057 150 K HA -0.164 4.154 4.320 -0.004 0.000 0.206 150 K C 1.448 178.005 176.600 -0.071 0.000 1.050 150 K CA 1.300 57.553 56.287 -0.057 0.000 0.935 150 K CB 0.117 32.590 32.500 -0.046 0.000 0.715 150 K HN 0.513 nan 8.250 nan 0.000 0.439 151 E N 0.403 120.565 120.200 -0.063 0.000 2.401 151 E HA -0.127 4.220 4.350 -0.004 0.000 0.199 151 E C 0.738 177.293 176.600 -0.076 0.000 1.023 151 E CA 0.645 57.005 56.400 -0.066 0.000 0.859 151 E CB 0.113 29.777 29.700 -0.061 0.000 0.780 151 E HN 0.039 nan 8.360 nan 0.000 0.523 152 L N -0.033 121.141 121.223 -0.082 0.000 2.728 152 L HA 0.176 4.514 4.340 -0.004 0.000 0.238 152 L C 0.157 176.878 176.870 -0.248 0.000 1.143 152 L CA -0.060 54.725 54.840 -0.092 0.000 0.937 152 L CB 0.005 42.067 42.059 0.005 0.000 1.225 152 L HN -0.189 nan 8.230 nan 0.000 0.507 153 K N 0.260 120.519 120.400 -0.234 0.000 2.416 153 K HA 0.401 4.718 4.320 -0.004 0.000 0.283 153 K C 1.326 177.727 176.600 -0.331 0.000 1.037 153 K CA 1.007 57.108 56.287 -0.311 0.000 0.995 153 K CB 0.102 32.490 32.500 -0.187 0.000 0.938 153 K HN 0.228 nan 8.250 nan 0.000 0.475 154 G N 3.926 112.449 108.800 -0.462 0.000 2.162 154 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.260 154 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.260 154 G C 0.518 175.240 174.900 -0.296 0.000 0.976 154 G CA 0.461 45.360 45.100 -0.336 0.000 0.655 154 G HN 0.608 nan 8.290 nan 0.000 0.533 155 K N -0.445 119.728 120.400 -0.378 0.000 2.404 155 K HA 0.347 4.665 4.320 -0.004 0.000 0.194 155 K C 0.458 177.030 176.600 -0.046 0.000 1.023 155 K CA 0.659 56.846 56.287 -0.167 0.000 1.094 155 K CB -0.157 32.294 32.500 -0.082 0.000 0.841 155 K HN 0.864 nan 8.250 nan 0.000 0.523 156 F N -0.482 119.414 119.950 -0.091 0.000 2.665 156 F HA 0.453 4.977 4.527 -0.004 0.000 0.308 156 F C -2.911 172.857 175.800 -0.053 0.000 1.112 156 F CA -2.576 55.376 58.000 -0.080 0.000 0.972 156 F CB 0.655 39.571 39.000 -0.140 0.000 1.295 156 F HN -0.245 nan 8.300 nan 0.000 0.440 157 P HA 0.026 nan 4.420 nan 0.000 0.266 157 P C -0.689 176.763 177.300 0.254 0.000 1.195 157 P CA 0.072 63.325 63.100 0.254 0.000 0.768 157 P CB 0.787 32.705 31.700 0.364 0.000 0.838 158 D N 1.096 121.557 120.400 0.102 0.000 2.488 158 D HA 0.087 4.724 4.640 -0.004 0.000 0.238 158 D C 0.198 176.379 176.300 -0.198 0.000 1.138 158 D CA 0.274 54.284 54.000 0.017 0.000 0.873 158 D CB 0.747 41.550 40.800 0.005 0.000 1.183 158 D HN 0.050 nan 8.370 nan 0.000 0.458 159 V N 3.774 123.578 119.914 -0.184 0.000 2.547 159 V HA 0.248 4.365 4.120 -0.004 0.000 0.299 159 V C -2.122 173.910 176.094 -0.103 0.000 1.040 159 V CA -1.858 60.166 62.300 -0.459 0.000 0.913 159 V CB 1.601 33.328 31.823 -0.159 0.000 0.992 159 V HN 0.374 nan 8.190 nan 0.000 0.449 160 P HA 0.249 nan 4.420 nan 0.000 0.261 160 P C 0.855 178.233 177.300 0.131 0.000 1.203 160 P CA 1.321 64.429 63.100 0.013 0.000 0.767 160 P CB 0.371 32.088 31.700 0.029 0.000 0.785 161 G N 2.085 110.936 108.800 0.085 0.000 2.179 161 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.220 161 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.220 161 G C 0.412 175.217 174.900 -0.158 0.000 0.990 161 G CA -0.439 44.645 45.100 -0.027 0.000 0.646 161 G HN 0.441 nan 8.290 nan 0.000 0.517 162 F N 1.935 121.904 119.950 0.032 0.000 2.661 162 F HA 0.249 4.774 4.527 -0.004 0.000 0.306 162 F C 2.213 177.849 175.800 -0.274 0.000 1.094 162 F CA 0.765 58.656 58.000 -0.181 0.000 1.254 162 F CB 0.650 39.625 39.000 -0.041 0.000 1.040 162 F HN 0.182 nan 8.300 nan 0.000 0.562 163 S N 0.505 116.234 115.700 0.049 0.000 2.419 163 S HA -0.217 4.251 4.470 -0.004 0.000 0.233 163 S C 1.852 176.468 174.600 0.026 0.000 1.016 163 S CA 1.085 59.312 58.200 0.044 0.000 0.974 163 S CB -0.879 62.374 63.200 0.089 0.000 0.786 163 S HN 0.723 nan 8.310 nan 0.000 0.492 164 W N 2.241 123.575 121.300 0.057 0.000 2.519 164 W HA 0.246 4.903 4.660 -0.004 0.000 0.266 164 W C -0.170 176.391 176.519 0.069 0.000 1.253 164 W CA -0.298 57.071 57.345 0.039 0.000 1.274 164 W CB -1.060 28.401 29.460 0.001 0.000 1.114 164 W HN -0.033 nan 8.180 nan 0.000 0.596 165 V N 3.205 122.627 119.914 -0.820 0.000 2.655 165 V HA 0.097 4.215 4.120 -0.004 0.000 0.300 165 V C 0.313 176.292 176.094 -0.192 0.000 1.044 165 V CA 0.790 62.668 62.300 -0.703 0.000 1.095 165 V CB 0.910 32.335 31.823 -0.663 0.000 0.952 165 V HN -0.000 nan 8.190 nan 0.000 0.485 166 T N 6.471 120.976 114.554 -0.080 0.000 2.892 166 T HA 0.333 4.681 4.350 -0.004 0.000 0.311 166 T C -2.578 172.116 174.700 -0.009 0.000 1.033 166 T CA -1.112 60.978 62.100 -0.017 0.000 0.991 166 T CB 1.418 70.305 68.868 0.031 0.000 0.981 166 T HN 0.446 nan 8.240 nan 0.000 0.457 167 P HA 0.014 nan 4.420 nan 0.000 0.253 167 P C 0.935 178.232 177.300 -0.006 0.000 1.170 167 P CA -0.079 63.013 63.100 -0.013 0.000 0.806 167 P CB -0.231 31.445 31.700 -0.039 0.000 0.775 168 C N 3.772 123.076 119.300 0.007 0.000 2.590 168 C HA 0.283 4.741 4.460 -0.004 0.000 0.272 168 C C 1.060 176.046 174.990 -0.006 0.000 1.338 168 C CA -0.274 58.748 59.018 0.007 0.000 1.746 168 C CB -0.840 26.913 27.740 0.023 0.000 2.020 168 C HN 0.478 nan 8.230 nan 0.000 0.531 169 I N 1.406 121.968 120.570 -0.012 0.000 2.740 169 I HA 0.691 4.859 4.170 -0.004 0.000 0.303 169 I C -0.273 175.827 176.117 -0.028 0.000 1.044 169 I CA -0.522 60.765 61.300 -0.021 0.000 1.064 169 I CB 1.559 39.546 38.000 -0.021 0.000 1.249 169 I HN 0.284 nan 8.210 nan 0.000 0.433 170 S N 3.150 118.830 115.700 -0.032 0.000 2.745 170 S HA 0.722 5.189 4.470 -0.004 0.000 0.292 170 S C 1.151 175.729 174.600 -0.037 0.000 1.133 170 S CA -0.159 58.019 58.200 -0.037 0.000 0.998 170 S CB 1.402 64.579 63.200 -0.038 0.000 1.087 170 S HN 1.089 nan 8.310 nan 0.000 0.551 171 A N 0.435 123.232 122.820 -0.038 0.000 2.076 171 A HA -0.034 4.284 4.320 -0.004 0.000 0.220 171 A C 1.764 179.349 177.584 0.001 0.000 1.160 171 A CA 1.085 53.102 52.037 -0.033 0.000 0.653 171 A CB -0.584 18.389 19.000 -0.046 0.000 0.801 171 A HN 0.624 nan 8.150 nan 0.000 0.455 172 K N 0.316 120.713 120.400 -0.006 0.000 2.426 172 K HA 0.034 4.352 4.320 -0.004 0.000 0.193 172 K C -0.034 176.547 176.600 -0.031 0.000 1.028 172 K CA 0.504 56.790 56.287 -0.003 0.000 1.047 172 K CB 0.053 32.510 32.500 -0.070 0.000 0.821 172 K HN 0.494 nan 8.250 nan 0.000 0.513 173 D N 0.182 120.574 120.400 -0.013 0.000 2.402 173 D HA 0.118 4.756 4.640 -0.004 0.000 0.216 173 D C 0.142 176.457 176.300 0.025 0.000 1.128 173 D CA -0.002 53.993 54.000 -0.009 0.000 0.833 173 D CB 0.869 41.656 40.800 -0.022 0.000 0.971 173 D HN 0.134 nan 8.370 nan 0.000 0.503 174 I N 0.540 121.129 120.570 0.031 0.000 2.608 174 I HA 0.328 4.496 4.170 -0.004 0.000 0.295 174 I C -1.588 174.504 176.117 -0.043 0.000 1.049 174 I CA -0.823 60.455 61.300 -0.037 0.000 1.063 174 I CB 2.407 40.302 38.000 -0.175 0.000 1.248 174 I HN -0.399 nan 8.210 nan 0.000 0.424 175 V N 6.932 126.796 119.914 -0.082 0.000 2.623 175 V HA 0.389 4.506 4.120 -0.004 0.000 0.304 175 V C -1.242 174.802 176.094 -0.083 0.000 1.054 175 V CA -0.546 61.701 62.300 -0.089 0.000 0.882 175 V CB 1.695 33.525 31.823 0.012 0.000 1.002 175 V HN 0.513 nan 8.190 nan 0.000 0.424 176 Y N 4.699 125.020 120.300 0.036 0.000 2.334 176 Y HA 0.717 5.264 4.550 -0.004 0.000 0.328 176 Y C 0.235 176.202 175.900 0.112 0.000 1.130 176 Y CA -0.668 57.500 58.100 0.113 0.000 1.163 176 Y CB 1.550 40.060 38.460 0.083 0.000 1.207 176 Y HN 0.433 nan 8.280 nan 0.000 0.471 177 I N 1.530 122.286 120.570 0.310 0.000 2.534 177 I HA 0.480 4.648 4.170 -0.004 0.000 0.288 177 I C 0.419 176.607 176.117 0.119 0.000 1.077 177 I CA -0.484 60.946 61.300 0.217 0.000 1.051 177 I CB 2.146 40.245 38.000 0.165 0.000 1.234 177 I HN 0.790 nan 8.210 nan 0.000 0.425 178 G N 5.036 113.885 108.800 0.082 0.000 2.184 178 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.206 178 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.206 178 G C 0.135 175.026 174.900 -0.015 0.000 0.995 178 G CA -0.713 44.403 45.100 0.027 0.000 0.651 178 G HN 0.453 nan 8.290 nan 0.000 0.511 179 L N 0.618 121.821 121.223 -0.033 0.000 2.559 179 L HA 0.338 4.676 4.340 -0.004 0.000 0.282 179 L C 1.693 178.485 176.870 -0.129 0.000 1.232 179 L CA 1.386 56.156 54.840 -0.116 0.000 0.885 179 L CB 0.310 42.255 42.059 -0.189 0.000 1.131 179 L HN 0.605 nan 8.230 nan 0.000 0.498 180 R N 0.220 120.632 120.500 -0.146 0.000 2.361 180 R HA 0.125 4.462 4.340 -0.004 0.000 0.233 180 R C -0.827 175.410 176.300 -0.106 0.000 0.668 180 R CA -0.365 55.666 56.100 -0.115 0.000 0.890 180 R CB 0.065 30.314 30.300 -0.086 0.000 1.565 180 R HN 0.537 nan 8.270 nan 0.000 0.480 181 D N 1.360 121.686 120.400 -0.124 0.000 2.586 181 D HA 0.244 4.882 4.640 -0.004 0.000 0.254 181 D C -1.370 174.938 176.300 0.014 0.000 1.248 181 D CA -0.228 53.746 54.000 -0.044 0.000 0.843 181 D CB 1.638 42.425 40.800 -0.022 0.000 1.332 181 D HN 0.072 nan 8.370 nan 0.000 0.523 182 V N 2.262 122.168 119.914 -0.013 0.000 2.459 182 V HA 0.415 4.532 4.120 -0.004 0.000 0.295 182 V C 0.267 176.376 176.094 0.024 0.000 1.029 182 V CA -0.935 61.368 62.300 0.006 0.000 0.874 182 V CB 1.852 33.671 31.823 -0.006 0.000 0.985 182 V HN 0.284 nan 8.190 nan 0.000 0.438 183 D N 5.433 125.856 120.400 0.039 0.000 2.362 183 D HA 0.212 4.849 4.640 -0.004 0.000 0.242 183 D C -1.501 174.837 176.300 0.062 0.000 1.132 183 D CA -1.581 52.442 54.000 0.038 0.000 0.907 183 D CB 1.375 42.194 40.800 0.033 0.000 1.195 183 D HN 0.229 nan 8.370 nan 0.000 0.429 184 P HA -0.158 nan 4.420 nan 0.000 0.215 184 P C 1.417 178.794 177.300 0.128 0.000 1.163 184 P CA 1.697 64.844 63.100 0.078 0.000 0.894 184 P CB 0.144 31.864 31.700 0.033 0.000 0.791 185 G N 0.014 108.862 108.800 0.080 0.000 2.514 185 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.217 185 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.217 185 G C 1.453 176.435 174.900 0.137 0.000 1.198 185 G CA 1.023 46.180 45.100 0.094 0.000 0.780 185 G HN 0.295 nan 8.290 nan 0.000 0.565 186 E N -0.604 119.647 120.200 0.084 0.000 2.085 186 E HA -0.198 4.149 4.350 -0.004 0.000 0.194 186 E C 2.207 178.843 176.600 0.061 0.000 0.994 186 E CA 0.931 57.359 56.400 0.046 0.000 0.801 186 E CB -0.327 29.375 29.700 0.003 0.000 0.743 186 E HN 0.601 nan 8.360 nan 0.000 0.453 187 H N -0.321 118.767 119.070 0.030 0.000 2.387 187 H HA -0.174 4.379 4.556 -0.004 0.000 0.299 187 H C 1.996 177.360 175.328 0.061 0.000 1.090 187 H CA 1.498 57.569 56.048 0.038 0.000 1.332 187 H CB -0.012 29.774 29.762 0.041 0.000 1.386 187 H HN 0.236 nan 8.280 nan 0.000 0.516 188 Y N 1.327 121.625 120.300 -0.004 0.000 2.114 188 Y HA -0.193 4.355 4.550 -0.004 0.000 0.284 188 Y C 2.616 178.460 175.900 -0.094 0.000 1.143 188 Y CA 1.738 59.811 58.100 -0.044 0.000 1.135 188 Y CB -0.662 37.801 38.460 0.005 0.000 0.980 188 Y HN 0.101 nan 8.280 nan 0.000 0.499 189 I N 0.799 121.323 120.570 -0.077 0.000 2.091 189 I HA -0.360 3.808 4.170 -0.004 0.000 0.239 189 I C 2.563 178.547 176.117 -0.221 0.000 1.061 189 I CA 2.306 63.513 61.300 -0.154 0.000 1.317 189 I CB -0.782 37.203 38.000 -0.024 0.000 1.031 189 I HN 0.428 nan 8.210 nan 0.000 0.401 190 I N -1.090 119.369 120.570 -0.185 0.000 2.361 190 I HA -0.223 3.944 4.170 -0.004 0.000 0.251 190 I C 2.383 178.325 176.117 -0.292 0.000 1.133 190 I CA 1.461 62.647 61.300 -0.190 0.000 1.413 190 I CB -0.490 37.442 38.000 -0.113 0.000 1.073 190 I HN 0.102 nan 8.210 nan 0.000 0.424 191 K N 1.292 121.466 120.400 -0.376 0.000 2.031 191 K HA -0.025 4.293 4.320 -0.004 0.000 0.205 191 K C 2.203 178.602 176.600 -0.335 0.000 1.049 191 K CA 1.856 57.920 56.287 -0.372 0.000 0.939 191 K CB -0.897 31.362 32.500 -0.402 0.000 0.717 191 K HN 0.364 nan 8.250 nan 0.000 0.438 192 T N 1.962 116.251 114.554 -0.441 0.000 2.746 192 T HA -0.094 4.253 4.350 -0.004 0.000 0.267 192 T C 1.635 176.179 174.700 -0.260 0.000 1.039 192 T CA 0.982 62.834 62.100 -0.413 0.000 1.142 192 T CB -0.074 68.406 68.868 -0.648 0.000 0.866 192 T HN -0.043 nan 8.240 nan 0.000 0.444 193 L N 0.345 121.427 121.223 -0.234 0.000 2.599 193 L HA 0.335 4.672 4.340 -0.004 0.000 0.230 193 L C 1.788 178.571 176.870 -0.144 0.000 1.141 193 L CA 0.603 55.347 54.840 -0.159 0.000 0.877 193 L CB -0.852 41.131 42.059 -0.127 0.000 1.009 193 L HN 0.456 nan 8.230 nan 0.000 0.447 194 G N 0.232 108.922 108.800 -0.184 0.000 2.221 194 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.265 194 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.265 194 G C 0.415 175.202 174.900 -0.188 0.000 1.041 194 G CA 0.117 45.108 45.100 -0.181 0.000 0.807 194 G HN 0.317 nan 8.290 nan 0.000 0.502 195 I N -0.086 120.355 120.570 -0.214 0.000 2.618 195 I HA 0.185 4.352 4.170 -0.004 0.000 0.284 195 I C 0.902 176.804 176.117 -0.358 0.000 1.146 195 I CA -0.298 60.891 61.300 -0.185 0.000 1.425 195 I CB 0.805 38.759 38.000 -0.077 0.000 1.383 195 I HN 0.068 nan 8.210 nan 0.000 0.562 196 K N 7.184 127.376 120.400 -0.348 0.000 2.298 196 K HA 0.274 4.591 4.320 -0.004 0.000 0.280 196 K C -1.049 175.312 176.600 -0.399 0.000 1.032 196 K CA 0.037 55.963 56.287 -0.601 0.000 0.958 196 K CB 0.419 32.276 32.500 -1.072 0.000 0.978 196 K HN 0.421 nan 8.250 nan 0.000 0.472 197 Y N 1.207 121.201 120.300 -0.510 0.000 2.638 197 Y HA 0.568 5.115 4.550 -0.004 0.000 0.335 197 Y C -1.657 173.904 175.900 -0.566 0.000 1.155 197 Y CA -2.304 55.570 58.100 -0.377 0.000 1.046 197 Y CB 0.564 38.971 38.460 -0.089 0.000 1.303 197 Y HN 0.389 nan 8.280 nan 0.000 0.460 198 F N 2.230 122.291 119.950 0.185 0.000 2.810 198 F HA 0.483 5.008 4.527 -0.004 0.000 0.373 198 F C 0.486 176.238 175.800 -0.079 0.000 1.174 198 F CA -0.792 57.227 58.000 0.033 0.000 1.141 198 F CB 1.705 40.719 39.000 0.023 0.000 1.420 198 F HN 0.713 nan 8.300 nan 0.000 0.518 199 S N 2.212 117.846 115.700 -0.110 0.000 2.633 199 S HA 0.182 4.649 4.470 -0.004 0.000 0.257 199 S C 1.473 176.046 174.600 -0.045 0.000 1.265 199 S CA -0.700 57.406 58.200 -0.155 0.000 0.980 199 S CB 0.711 63.736 63.200 -0.291 0.000 1.017 199 S HN 0.513 nan 8.310 nan 0.000 0.577 200 M N 1.319 120.887 119.600 -0.053 0.000 2.213 200 M HA -0.062 4.416 4.480 -0.004 0.000 0.263 200 M C 2.503 178.790 176.300 -0.022 0.000 1.062 200 M CA 2.074 57.359 55.300 -0.025 0.000 1.105 200 M CB -2.461 30.124 32.600 -0.025 0.000 1.385 200 M HN 1.023 nan 8.290 nan 0.000 0.417 201 T N -1.812 112.720 114.554 -0.036 0.000 2.788 201 T HA -0.141 4.207 4.350 -0.004 0.000 0.268 201 T C 1.635 176.334 174.700 -0.002 0.000 1.044 201 T CA 1.548 63.635 62.100 -0.022 0.000 1.139 201 T CB -0.183 68.669 68.868 -0.027 0.000 0.867 201 T HN 0.260 nan 8.240 nan 0.000 0.454 202 E N 0.775 120.987 120.200 0.019 0.000 2.112 202 E HA 0.078 4.426 4.350 -0.004 0.000 0.190 202 E C 2.377 178.975 176.600 -0.004 0.000 0.979 202 E CA 0.592 57.025 56.400 0.055 0.000 0.814 202 E CB -0.499 29.319 29.700 0.197 0.000 0.762 202 E HN 0.402 nan 8.360 nan 0.000 0.460 203 V N 1.633 121.541 119.914 -0.010 0.000 2.295 203 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 203 V C 1.507 177.573 176.094 -0.047 0.000 1.049 203 V CA 1.981 64.252 62.300 -0.049 0.000 1.024 203 V CB -0.472 31.336 31.823 -0.025 0.000 0.648 203 V HN 0.225 nan 8.190 nan 0.000 0.447 204 D N -0.011 120.373 120.400 -0.027 0.000 2.117 204 D HA -0.192 4.445 4.640 -0.004 0.000 0.197 204 D C 2.155 178.439 176.300 -0.027 0.000 0.987 204 D CA 1.637 55.623 54.000 -0.024 0.000 0.829 204 D CB -0.181 40.611 40.800 -0.014 0.000 0.961 204 D HN 0.466 nan 8.370 nan 0.000 0.460 205 K N 0.335 120.722 120.400 -0.022 0.000 2.062 205 K HA -0.038 4.280 4.320 -0.004 0.000 0.205 205 K C 2.149 178.729 176.600 -0.032 0.000 1.051 205 K CA 0.724 57.000 56.287 -0.019 0.000 0.941 205 K CB 0.011 32.509 32.500 -0.003 0.000 0.719 205 K HN 0.090 nan 8.250 nan 0.000 0.440 206 L N -0.323 120.869 121.223 -0.052 0.000 2.249 206 L HA 0.220 4.558 4.340 -0.004 0.000 0.207 206 L C 0.771 177.585 176.870 -0.094 0.000 1.090 206 L CA 0.282 55.076 54.840 -0.076 0.000 0.802 206 L CB 0.025 42.014 42.059 -0.117 0.000 0.947 206 L HN 0.504 nan 8.230 nan 0.000 0.453 207 G N 0.101 108.839 108.800 -0.104 0.000 2.675 207 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.686 207 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.686 207 G C -0.123 174.683 174.900 -0.156 0.000 1.215 207 G CA -0.326 44.702 45.100 -0.120 0.000 0.777 207 G HN -0.039 nan 8.290 nan 0.000 0.638 208 I N 1.954 122.418 120.570 -0.177 0.000 2.614 208 I HA 0.142 4.310 4.170 -0.004 0.000 0.258 208 I C 2.392 178.413 176.117 -0.161 0.000 1.189 208 I CA 2.650 63.852 61.300 -0.164 0.000 1.462 208 I CB -0.516 37.400 38.000 -0.139 0.000 1.092 208 I HN 0.879 nan 8.210 nan 0.000 0.442 209 G N -0.042 108.604 108.800 -0.257 0.000 2.394 209 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.214 209 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.214 209 G C 1.713 176.594 174.900 -0.031 0.000 1.176 209 G CA 0.805 45.821 45.100 -0.140 0.000 0.786 209 G HN 0.307 nan 8.290 nan 0.000 0.533 210 K N 0.464 120.806 120.400 -0.096 0.000 2.148 210 K HA 0.068 4.385 4.320 -0.004 0.000 0.204 210 K C 2.437 178.921 176.600 -0.194 0.000 1.050 210 K CA 0.853 57.081 56.287 -0.098 0.000 0.942 210 K CB -0.616 31.827 32.500 -0.095 0.000 0.724 210 K HN 0.159 nan 8.250 nan 0.000 0.446 211 V N 0.786 120.516 119.914 -0.306 0.000 2.287 211 V HA -0.279 3.839 4.120 -0.004 0.000 0.248 211 V C 2.330 178.144 176.094 -0.467 0.000 1.053 211 V CA 1.797 63.721 62.300 -0.628 0.000 1.027 211 V CB -0.438 31.039 31.823 -0.577 0.000 0.646 211 V HN 0.346 nan 8.190 nan 0.000 0.447 212 M N -0.724 118.729 119.600 -0.245 0.000 2.132 212 M HA -0.147 4.330 4.480 -0.004 0.000 0.263 212 M C 2.133 178.247 176.300 -0.310 0.000 1.065 212 M CA 1.483 56.593 55.300 -0.316 0.000 1.122 212 M CB -1.273 31.243 32.600 -0.140 0.000 1.365 212 M HN 0.457 nan 8.290 nan 0.000 0.411 213 E N 0.381 120.543 120.200 -0.063 0.000 2.058 213 E HA -0.214 4.134 4.350 -0.004 0.000 0.194 213 E C 1.822 178.471 176.600 0.081 0.000 0.997 213 E CA 1.393 57.838 56.400 0.075 0.000 0.801 213 E CB 0.099 29.838 29.700 0.066 0.000 0.746 213 E HN 0.541 nan 8.360 nan 0.000 0.450 214 E N -0.780 119.430 120.200 0.017 0.000 2.208 214 E HA -0.111 4.236 4.350 -0.004 0.000 0.193 214 E C 1.942 178.683 176.600 0.236 0.000 0.988 214 E CA 1.444 57.918 56.400 0.123 0.000 0.828 214 E CB 0.136 29.906 29.700 0.117 0.000 0.763 214 E HN 0.356 nan 8.360 nan 0.000 0.478 215 T N -0.134 114.511 114.554 0.150 0.000 2.951 215 T HA -0.068 4.280 4.350 -0.004 0.000 0.268 215 T C 1.424 176.255 174.700 0.219 0.000 1.073 215 T CA 0.611 62.837 62.100 0.210 0.000 1.134 215 T CB -0.164 68.740 68.868 0.060 0.000 0.884 215 T HN 0.025 nan 8.240 nan 0.000 0.479 216 F N 2.589 122.644 119.950 0.175 0.000 2.149 216 F HA 0.073 4.597 4.527 -0.005 0.000 0.294 216 F C 2.902 178.769 175.800 0.112 0.000 1.095 216 F CA 0.401 58.471 58.000 0.117 0.000 1.276 216 F CB -1.165 37.877 39.000 0.070 0.000 1.023 216 F HN 0.216 nan 8.300 nan 0.000 0.480 217 S N -0.994 114.898 115.700 0.320 0.000 2.474 217 S HA -0.250 4.218 4.470 -0.004 0.000 0.235 217 S C 1.888 176.611 174.600 0.204 0.000 0.997 217 S CA 0.920 59.246 58.200 0.211 0.000 0.949 217 S CB -1.236 62.068 63.200 0.174 0.000 0.766 217 S HN 0.492 nan 8.310 nan 0.000 0.517 218 Y N 1.582 121.957 120.300 0.124 0.000 2.314 218 Y HA 0.355 4.902 4.550 -0.004 0.000 0.294 218 Y C 1.758 177.699 175.900 0.069 0.000 1.119 218 Y CA 0.805 58.954 58.100 0.082 0.000 1.179 218 Y CB -0.036 38.469 38.460 0.075 0.000 1.025 218 Y HN 0.199 nan 8.280 nan 0.000 0.541 219 L N -0.508 120.778 121.223 0.104 0.000 2.513 219 L HA 0.109 4.447 4.340 -0.004 0.000 0.222 219 L C 0.952 177.830 176.870 0.014 0.000 1.096 219 L CA 0.369 55.212 54.840 0.005 0.000 0.857 219 L CB 0.197 42.354 42.059 0.163 0.000 1.026 219 L HN 0.212 nan 8.230 nan 0.000 0.469 220 L N -1.672 119.592 121.223 0.067 0.000 3.016 220 L HA 0.305 4.642 4.340 -0.004 0.000 0.267 220 L C 2.141 179.019 176.870 0.013 0.000 1.182 220 L CA 0.044 54.901 54.840 0.029 0.000 0.997 220 L CB 0.126 42.201 42.059 0.026 0.000 1.354 220 L HN 0.076 nan 8.230 nan 0.000 0.569 221 G N 1.165 109.976 108.800 0.019 0.000 2.514 221 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 221 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 221 G C 1.691 176.586 174.900 -0.008 0.000 1.198 221 G CA 0.758 45.867 45.100 0.015 0.000 0.780 221 G HN 0.237 nan 8.290 nan 0.000 0.565 222 R N -0.223 120.259 120.500 -0.030 0.000 2.060 222 R HA 0.112 4.450 4.340 -0.004 0.000 0.225 222 R C 0.343 176.626 176.300 -0.028 0.000 1.155 222 R CA 0.807 56.889 56.100 -0.030 0.000 0.930 222 R CB -0.152 30.122 30.300 -0.044 0.000 0.829 222 R HN 0.156 nan 8.270 nan 0.000 0.433 223 K N 1.611 121.991 120.400 -0.033 0.000 2.259 223 K HA 0.285 4.603 4.320 -0.004 0.000 0.252 223 K C -0.731 175.851 176.600 -0.029 0.000 0.936 223 K CA -0.905 55.365 56.287 -0.028 0.000 0.810 223 K CB 1.939 34.423 32.500 -0.027 0.000 1.143 223 K HN -0.241 nan 8.250 nan 0.000 0.427 224 K N 3.100 123.482 120.400 -0.031 0.000 2.297 224 K HA 0.214 4.532 4.320 -0.004 0.000 0.286 224 K C 0.294 176.874 176.600 -0.033 0.000 1.053 224 K CA -0.180 56.083 56.287 -0.039 0.000 0.940 224 K CB 0.671 33.142 32.500 -0.049 0.000 1.019 224 K HN 0.593 nan 8.250 nan 0.000 0.475 225 R N 2.179 122.659 120.500 -0.032 0.000 2.869 225 R HA 0.613 4.951 4.340 -0.004 0.000 0.263 225 R C -2.809 173.467 176.300 -0.040 0.000 1.066 225 R CA -2.303 53.780 56.100 -0.029 0.000 0.960 225 R CB 0.016 30.305 30.300 -0.019 0.000 1.221 225 R HN 0.221 nan 8.270 nan 0.000 0.474 226 P HA 0.230 nan 4.420 nan 0.000 0.271 226 P C -0.563 176.737 177.300 0.001 0.000 1.218 226 P CA -0.063 62.991 63.100 -0.076 0.000 0.780 226 P CB 0.493 32.069 31.700 -0.207 0.000 0.901 227 I N 2.242 122.848 120.570 0.060 0.000 2.404 227 I HA 0.274 4.441 4.170 -0.004 0.000 0.293 227 I C 0.152 176.395 176.117 0.210 0.000 0.992 227 I CA -0.585 60.787 61.300 0.120 0.000 1.149 227 I CB 1.189 39.257 38.000 0.113 0.000 1.315 227 I HN 0.419 nan 8.210 nan 0.000 0.446 228 H N 6.355 125.513 119.070 0.147 0.000 2.595 228 H HA 0.427 4.981 4.556 -0.003 0.000 0.313 228 H C -1.240 174.187 175.328 0.166 0.000 1.023 228 H CA -0.732 55.446 56.048 0.217 0.000 1.218 228 H CB 1.236 31.135 29.762 0.228 0.000 1.403 228 H HN 0.400 nan 8.280 nan 0.000 0.477 229 L N 4.810 125.995 121.223 -0.065 0.000 2.259 229 L HA 0.361 4.699 4.340 -0.004 0.000 0.288 229 L C -0.539 176.320 176.870 -0.018 0.000 1.051 229 L CA 0.102 54.954 54.840 0.019 0.000 0.824 229 L CB 0.943 43.022 42.059 0.033 0.000 1.206 229 L HN 0.542 nan 8.230 nan 0.000 0.429 230 S N 5.416 121.142 115.700 0.043 0.000 2.434 230 S HA 0.418 4.886 4.470 -0.004 0.000 0.318 230 S C -0.807 173.643 174.600 -0.250 0.000 1.062 230 S CA -0.405 57.739 58.200 -0.093 0.000 1.116 230 S CB -0.237 62.788 63.200 -0.292 0.000 0.977 230 S HN 0.429 nan 8.310 nan 0.000 0.480 231 F N 4.711 124.514 119.950 -0.246 0.000 2.334 231 F HA 0.343 4.868 4.527 -0.003 0.000 0.367 231 F C 0.149 175.782 175.800 -0.278 0.000 1.115 231 F CA -1.430 56.445 58.000 -0.209 0.000 1.116 231 F CB 0.754 39.683 39.000 -0.118 0.000 1.230 231 F HN 0.426 nan 8.300 nan 0.000 0.484 232 D N 5.044 125.396 120.400 -0.080 0.000 2.339 232 D HA 0.037 4.674 4.640 -0.004 0.000 0.241 232 D C 1.126 177.570 176.300 0.240 0.000 1.183 232 D CA 0.150 54.120 54.000 -0.049 0.000 0.859 232 D CB 1.654 42.476 40.800 0.037 0.000 1.067 232 D HN 0.441 nan 8.370 nan 0.000 0.484 233 V N 3.861 123.919 119.914 0.239 0.000 2.794 233 V HA -0.282 3.835 4.120 -0.004 0.000 0.260 233 V C 1.433 177.667 176.094 0.234 0.000 1.103 233 V CA 2.353 64.804 62.300 0.251 0.000 1.125 233 V CB -0.449 31.447 31.823 0.121 0.000 0.702 233 V HN 0.642 nan 8.190 nan 0.000 0.494 234 D N -1.076 119.447 120.400 0.206 0.000 2.349 234 D HA 0.051 4.689 4.640 -0.004 0.000 0.224 234 D C 1.924 178.321 176.300 0.162 0.000 1.029 234 D CA 0.885 55.002 54.000 0.195 0.000 0.879 234 D CB -0.370 40.574 40.800 0.239 0.000 0.906 234 D HN 0.332 nan 8.370 nan 0.000 0.528 235 G N 0.206 109.106 108.800 0.167 0.000 2.443 235 G HA2 -0.013 3.944 3.960 -0.004 0.000 0.219 235 G HA3 -0.013 3.944 3.960 -0.004 0.000 0.219 235 G C 0.752 175.736 174.900 0.139 0.000 1.131 235 G CA 0.089 45.245 45.100 0.094 0.000 0.775 235 G HN 0.267 nan 8.290 nan 0.000 0.547 236 L N 0.260 121.621 121.223 0.230 0.000 2.439 236 L HA 0.264 4.601 4.340 -0.004 0.000 0.261 236 L C 0.076 177.100 176.870 0.256 0.000 1.153 236 L CA -0.806 54.192 54.840 0.263 0.000 0.808 236 L CB 0.951 43.203 42.059 0.321 0.000 1.126 236 L HN 0.059 nan 8.230 nan 0.000 0.460 237 D N 1.195 121.796 120.400 0.335 0.000 2.443 237 D HA 0.042 4.679 4.640 -0.004 0.000 0.239 237 D C -1.699 174.689 176.300 0.147 0.000 1.136 237 D CA -0.942 53.192 54.000 0.224 0.000 0.879 237 D CB 1.208 42.149 40.800 0.235 0.000 1.195 237 D HN 0.202 nan 8.370 nan 0.000 0.443 238 P HA -0.161 nan 4.420 nan 0.000 0.222 238 P C 1.026 178.285 177.300 -0.068 0.000 1.142 238 P CA 0.526 63.638 63.100 0.019 0.000 0.788 238 P CB 0.243 31.951 31.700 0.012 0.000 0.767 239 V N -2.354 117.433 119.914 -0.213 0.000 2.970 239 V HA -0.142 3.976 4.120 -0.004 0.000 0.260 239 V C 1.475 177.238 176.094 -0.551 0.000 1.100 239 V CA 1.627 63.664 62.300 -0.439 0.000 1.122 239 V CB -0.907 30.504 31.823 -0.687 0.000 0.721 239 V HN 0.059 nan 8.190 nan 0.000 0.483 240 F N -0.225 119.740 119.950 0.026 0.000 2.602 240 F HA 0.160 4.684 4.527 -0.004 0.000 0.284 240 F C 1.359 177.168 175.800 0.014 0.000 1.111 240 F CA 0.693 58.699 58.000 0.011 0.000 1.405 240 F CB -0.012 39.033 39.000 0.075 0.000 1.121 240 F HN 0.143 nan 8.300 nan 0.000 0.603 241 T N -1.591 113.078 114.554 0.192 0.000 3.418 241 T HA 0.278 4.626 4.350 -0.004 0.000 0.315 241 T C -2.149 172.604 174.700 0.088 0.000 1.447 241 T CA -1.579 60.601 62.100 0.133 0.000 1.641 241 T CB 1.068 70.035 68.868 0.165 0.000 0.904 241 T HN -0.120 nan 8.240 nan 0.000 0.640 242 P HA 0.141 nan 4.420 nan 0.000 0.225 242 P C 0.820 178.145 177.300 0.041 0.000 1.156 242 P CA 0.198 63.317 63.100 0.032 0.000 0.787 242 P CB 0.006 31.707 31.700 0.002 0.000 0.802 243 A N 0.936 123.782 122.820 0.044 0.000 3.077 243 A HA 0.383 4.700 4.320 -0.004 0.000 0.255 243 A C 0.486 178.105 177.584 0.058 0.000 1.728 243 A CA 0.090 52.153 52.037 0.043 0.000 1.383 243 A CB -1.343 17.677 19.000 0.034 0.000 1.097 243 A HN 0.312 nan 8.150 nan 0.000 0.634 244 T N -4.366 110.231 114.554 0.070 0.000 2.883 244 T HA 0.589 4.937 4.350 -0.004 0.000 0.296 244 T C 1.154 175.909 174.700 0.091 0.000 1.117 244 T CA 0.000 62.154 62.100 0.089 0.000 1.006 244 T CB 1.422 70.361 68.868 0.117 0.000 1.191 244 T HN 0.333 nan 8.240 nan 0.000 0.508 245 G N 0.151 109.014 108.800 0.106 0.000 2.403 245 G HA2 0.157 4.115 3.960 -0.004 0.000 0.216 245 G HA3 0.157 4.115 3.960 -0.004 0.000 0.216 245 G C 0.515 175.482 174.900 0.113 0.000 1.154 245 G CA 0.503 45.664 45.100 0.102 0.000 0.784 245 G HN 0.804 nan 8.290 nan 0.000 0.538 246 T N 2.797 117.437 114.554 0.143 0.000 3.401 246 T HA 0.387 4.734 4.350 -0.004 0.000 0.341 246 T C -2.730 172.100 174.700 0.218 0.000 1.674 246 T CA -0.985 61.211 62.100 0.159 0.000 1.600 246 T CB 2.037 70.955 68.868 0.084 0.000 0.974 246 T HN 0.072 nan 8.240 nan 0.000 0.672 247 P HA 0.411 nan 4.420 nan 0.000 0.271 247 P C -0.758 176.609 177.300 0.112 0.000 1.218 247 P CA -0.307 62.867 63.100 0.124 0.000 0.780 247 P CB 1.183 32.932 31.700 0.082 0.000 0.901 248 V N 2.658 122.621 119.914 0.081 0.000 2.668 248 V HA 0.176 4.293 4.120 -0.004 0.000 0.304 248 V C 0.531 176.643 176.094 0.029 0.000 1.071 248 V CA -0.918 61.410 62.300 0.046 0.000 0.894 248 V CB 2.048 33.872 31.823 0.002 0.000 1.008 248 V HN 0.492 nan 8.190 nan 0.000 0.425 249 V N 1.297 121.223 119.914 0.021 0.000 3.133 249 V HA 0.859 4.977 4.120 -0.004 0.000 0.305 249 V C 1.106 177.209 176.094 0.015 0.000 1.084 249 V CA 0.429 62.739 62.300 0.017 0.000 1.089 249 V CB 0.747 32.575 31.823 0.007 0.000 1.073 249 V HN 2.023 nan 8.190 nan 0.000 0.477 250 G N 1.045 109.859 108.800 0.024 0.000 2.291 250 G HA2 0.116 4.074 3.960 -0.004 0.000 0.271 250 G HA3 0.116 4.074 3.960 -0.004 0.000 0.271 250 G C 0.236 175.158 174.900 0.037 0.000 1.099 250 G CA 0.099 45.215 45.100 0.026 0.000 0.919 250 G HN 1.756 nan 8.290 nan 0.000 0.496 251 G N -1.287 107.556 108.800 0.072 0.000 2.887 251 G HA2 0.755 4.713 3.960 -0.004 0.000 0.277 251 G HA3 0.755 4.713 3.960 -0.004 0.000 0.277 251 G C 0.384 175.358 174.900 0.122 0.000 1.346 251 G CA -1.268 43.883 45.100 0.085 0.000 1.058 251 G HN 0.702 nan 8.290 nan 0.000 0.535 252 L N 1.087 122.378 121.223 0.114 0.000 2.485 252 L HA 0.205 4.542 4.340 -0.004 0.000 0.275 252 L C 1.292 178.245 176.870 0.138 0.000 1.207 252 L CA -0.317 54.584 54.840 0.101 0.000 0.855 252 L CB 0.695 42.808 42.059 0.089 0.000 1.114 252 L HN 0.623 nan 8.230 nan 0.000 0.485 253 S N 1.494 117.221 115.700 0.045 0.000 2.652 253 S HA 0.092 4.559 4.470 -0.004 0.000 0.270 253 S C 0.802 175.124 174.600 -0.464 0.000 1.243 253 S CA -0.570 57.545 58.200 -0.141 0.000 0.999 253 S CB 0.753 63.923 63.200 -0.050 0.000 0.973 253 S HN 0.556 nan 8.310 nan 0.000 0.544 254 Y N 1.851 121.327 120.300 -1.374 0.000 2.114 254 Y HA -0.166 4.380 4.550 -0.006 0.000 0.282 254 Y C 2.489 178.175 175.900 -0.357 0.000 1.165 254 Y CA 1.946 59.536 58.100 -0.850 0.000 1.148 254 Y CB -0.528 37.371 38.460 -0.936 0.000 0.972 254 Y HN 0.739 nan 8.280 nan 0.000 0.504 255 R N 0.206 120.492 120.500 -0.358 0.000 2.097 255 R HA -0.216 4.122 4.340 -0.004 0.000 0.236 255 R C 2.253 178.457 176.300 -0.160 0.000 1.135 255 R CA 2.192 58.142 56.100 -0.251 0.000 0.934 255 R CB -0.456 29.774 30.300 -0.117 0.000 0.846 255 R HN 0.480 nan 8.270 nan 0.000 0.431 256 E N -0.573 119.564 120.200 -0.105 0.000 2.097 256 E HA -0.185 4.162 4.350 -0.004 0.000 0.196 256 E C 2.103 178.725 176.600 0.038 0.000 1.000 256 E CA 1.210 57.602 56.400 -0.013 0.000 0.804 256 E CB -0.307 29.385 29.700 -0.014 0.000 0.740 256 E HN 0.538 nan 8.360 nan 0.000 0.454 257 G N 1.455 110.251 108.800 -0.006 0.000 2.476 257 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.218 257 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.218 257 G C 1.559 176.467 174.900 0.014 0.000 1.164 257 G CA 0.689 45.846 45.100 0.095 0.000 0.768 257 G HN 0.095 nan 8.290 nan 0.000 0.560 258 L N -1.089 120.038 121.223 -0.160 0.000 2.093 258 L HA -0.057 4.281 4.340 -0.004 0.000 0.208 258 L C 2.607 179.441 176.870 -0.059 0.000 1.085 258 L CA 1.148 55.881 54.840 -0.179 0.000 0.755 258 L CB -0.602 41.265 42.059 -0.320 0.000 0.904 258 L HN 0.278 nan 8.230 nan 0.000 0.435 259 Y N 0.983 121.221 120.300 -0.104 0.000 2.224 259 Y HA -0.233 4.314 4.550 -0.006 0.000 0.289 259 Y C 2.398 178.293 175.900 -0.009 0.000 1.146 259 Y CA 1.392 59.460 58.100 -0.053 0.000 1.182 259 Y CB -0.129 38.297 38.460 -0.057 0.000 0.983 259 Y HN 0.009 nan 8.280 nan 0.000 0.524 260 I N -0.556 120.039 120.570 0.043 0.000 2.163 260 I HA -0.334 3.834 4.170 -0.004 0.000 0.240 260 I C 2.493 178.604 176.117 -0.012 0.000 1.081 260 I CA 1.972 63.278 61.300 0.011 0.000 1.353 260 I CB -0.741 37.316 38.000 0.096 0.000 1.054 260 I HN 0.321 nan 8.210 nan 0.000 0.407 261 T N -1.890 112.674 114.554 0.016 0.000 2.833 261 T HA -0.163 4.185 4.350 -0.004 0.000 0.269 261 T C 1.621 176.291 174.700 -0.051 0.000 1.054 261 T CA 1.244 63.335 62.100 -0.015 0.000 1.135 261 T CB -0.431 68.394 68.868 -0.073 0.000 0.869 261 T HN 0.394 nan 8.240 nan 0.000 0.466 262 E N 0.776 120.911 120.200 -0.108 0.000 2.047 262 E HA -0.103 4.244 4.350 -0.004 0.000 0.191 262 E C 2.573 179.137 176.600 -0.060 0.000 0.987 262 E CA 1.004 57.347 56.400 -0.094 0.000 0.799 262 E CB -0.020 29.588 29.700 -0.153 0.000 0.752 262 E HN 0.466 nan 8.360 nan 0.000 0.449 263 E N 0.602 120.691 120.200 -0.184 0.000 2.110 263 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 263 E C 2.113 178.806 176.600 0.156 0.000 0.988 263 E CA 0.733 57.107 56.400 -0.043 0.000 0.804 263 E CB -0.087 29.558 29.700 -0.091 0.000 0.745 263 E HN 0.365 nan 8.360 nan 0.000 0.458 264 I N 0.337 121.015 120.570 0.181 0.000 2.394 264 I HA -0.263 3.904 4.170 -0.004 0.000 0.251 264 I C 2.416 178.557 176.117 0.039 0.000 1.136 264 I CA 0.785 62.199 61.300 0.190 0.000 1.425 264 I CB -0.250 37.847 38.000 0.161 0.000 1.079 264 I HN 0.077 nan 8.210 nan 0.000 0.425 265 Y N 2.190 122.449 120.300 -0.068 0.000 2.145 265 Y HA -0.245 4.304 4.550 -0.003 0.000 0.286 265 Y C 2.375 178.240 175.900 -0.058 0.000 1.145 265 Y CA 1.572 59.623 58.100 -0.082 0.000 1.148 265 Y CB -0.297 38.098 38.460 -0.108 0.000 0.981 265 Y HN -0.067 nan 8.280 nan 0.000 0.507 266 K N -0.385 119.881 120.400 -0.222 0.000 2.160 266 K HA -0.184 4.134 4.320 -0.004 0.000 0.206 266 K C 2.053 178.454 176.600 -0.333 0.000 1.047 266 K CA 1.959 58.065 56.287 -0.301 0.000 0.930 266 K CB -0.465 31.978 32.500 -0.096 0.000 0.720 266 K HN 0.604 nan 8.250 nan 0.000 0.450 267 T N -2.462 111.898 114.554 -0.324 0.000 3.007 267 T HA -0.036 4.312 4.350 -0.004 0.000 0.270 267 T C 1.597 176.132 174.700 -0.275 0.000 1.107 267 T CA 0.990 62.874 62.100 -0.361 0.000 1.118 267 T CB -0.390 68.189 68.868 -0.481 0.000 0.889 267 T HN 0.392 nan 8.240 nan 0.000 0.506 268 G N 1.182 109.807 108.800 -0.292 0.000 2.175 268 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.265 268 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.265 268 G C 0.610 175.436 174.900 -0.123 0.000 0.979 268 G CA 0.631 45.599 45.100 -0.219 0.000 0.663 268 G HN 0.613 nan 8.290 nan 0.000 0.533 269 L N -0.464 120.687 121.223 -0.120 0.000 2.640 269 L HA 0.413 4.751 4.340 -0.004 0.000 0.230 269 L C 1.215 178.075 176.870 -0.018 0.000 1.123 269 L CA -0.624 54.172 54.840 -0.073 0.000 0.900 269 L CB 0.268 42.273 42.059 -0.090 0.000 1.146 269 L HN 0.253 nan 8.230 nan 0.000 0.484 270 L N -0.222 121.006 121.223 0.007 0.000 2.534 270 L HA -0.042 4.295 4.340 -0.004 0.000 0.271 270 L C 1.116 178.039 176.870 0.089 0.000 1.178 270 L CA 0.870 55.741 54.840 0.051 0.000 0.907 270 L CB 1.037 43.116 42.059 0.032 0.000 1.164 270 L HN -0.018 nan 8.230 nan 0.000 0.482 271 S N 2.615 118.380 115.700 0.108 0.000 2.575 271 S HA 0.475 4.942 4.470 -0.004 0.000 0.230 271 S C 0.418 175.024 174.600 0.010 0.000 1.062 271 S CA 0.296 58.558 58.200 0.104 0.000 0.913 271 S CB 0.133 63.447 63.200 0.190 0.000 0.837 271 S HN 0.873 nan 8.310 nan 0.000 0.487 272 G N 1.138 109.973 108.800 0.058 0.000 2.719 272 G HA2 0.614 4.572 3.960 -0.004 0.000 0.298 272 G HA3 0.614 4.572 3.960 -0.004 0.000 0.298 272 G C -2.077 172.624 174.900 -0.331 0.000 1.411 272 G CA -0.410 44.597 45.100 -0.155 0.000 0.991 272 G HN 0.300 nan 8.290 nan 0.000 0.509 273 L N 1.630 122.725 121.223 -0.213 0.000 2.431 273 L HA 0.587 4.924 4.340 -0.004 0.000 0.266 273 L C -1.551 175.288 176.870 -0.053 0.000 0.978 273 L CA -0.844 53.908 54.840 -0.148 0.000 0.822 273 L CB 2.514 44.572 42.059 -0.002 0.000 1.310 273 L HN 0.426 nan 8.230 nan 0.000 0.409 274 D N 5.598 125.983 120.400 -0.026 0.000 2.593 274 D HA 0.383 5.021 4.640 -0.004 0.000 0.251 274 D C -0.492 175.819 176.300 0.019 0.000 1.140 274 D CA -0.264 53.761 54.000 0.042 0.000 0.855 274 D CB 2.796 43.653 40.800 0.096 0.000 1.267 274 D HN 0.223 nan 8.370 nan 0.000 0.532 275 I N 3.771 124.350 120.570 0.016 0.000 2.412 275 I HA 0.236 4.404 4.170 -0.004 0.000 0.279 275 I C 0.099 176.205 176.117 -0.017 0.000 1.063 275 I CA -0.313 60.981 61.300 -0.011 0.000 1.193 275 I CB 0.239 38.227 38.000 -0.021 0.000 1.370 275 I HN 0.176 nan 8.210 nan 0.000 0.479 276 M N 4.136 123.687 119.600 -0.081 0.000 2.706 276 M HA 0.435 4.912 4.480 -0.004 0.000 0.304 276 M C 0.840 177.114 176.300 -0.044 0.000 1.217 276 M CA -0.324 54.915 55.300 -0.103 0.000 0.922 276 M CB 1.027 33.426 32.600 -0.335 0.000 1.637 276 M HN 0.298 nan 8.290 nan 0.000 0.492 277 E N -1.144 119.069 120.200 0.023 0.000 3.286 277 E HA -0.123 4.225 4.350 -0.004 0.000 0.292 277 E C -0.807 175.839 176.600 0.075 0.000 0.928 277 E CA 0.297 56.744 56.400 0.078 0.000 0.982 277 E CB -2.192 27.569 29.700 0.101 0.000 1.500 277 E HN 0.511 nan 8.360 nan 0.000 0.441 278 V N 2.282 122.231 119.914 0.058 0.000 2.415 278 V HA 0.098 4.215 4.120 -0.004 0.000 0.267 278 V C 0.762 176.888 176.094 0.054 0.000 1.042 278 V CA -0.042 62.290 62.300 0.053 0.000 1.000 278 V CB 0.870 32.717 31.823 0.039 0.000 1.015 278 V HN 0.132 nan 8.190 nan 0.000 0.478 279 N N 7.716 126.448 118.700 0.053 0.000 2.707 279 N HA 0.341 5.079 4.740 -0.004 0.000 0.235 279 N C -1.918 173.613 175.510 0.035 0.000 1.028 279 N CA -2.042 51.035 53.050 0.045 0.000 0.906 279 N CB 2.146 40.661 38.487 0.047 0.000 1.131 279 N HN 0.209 nan 8.380 nan 0.000 0.509 280 P HA -0.116 nan 4.420 nan 0.000 0.220 280 P C 1.090 178.401 177.300 0.018 0.000 1.144 280 P CA 1.447 64.561 63.100 0.023 0.000 0.800 280 P CB 0.214 31.927 31.700 0.022 0.000 0.772 281 T N -4.427 110.138 114.554 0.018 0.000 3.088 281 T HA 0.071 4.419 4.350 -0.004 0.000 0.259 281 T C 1.375 176.084 174.700 0.014 0.000 1.122 281 T CA 0.396 62.504 62.100 0.014 0.000 1.095 281 T CB -0.847 68.028 68.868 0.011 0.000 0.930 281 T HN 0.068 nan 8.240 nan 0.000 0.508 282 L N 1.212 122.446 121.223 0.019 0.000 2.611 282 L HA 0.369 4.706 4.340 -0.004 0.000 0.229 282 L C 1.407 178.288 176.870 0.019 0.000 1.137 282 L CA -0.461 54.391 54.840 0.021 0.000 0.901 282 L CB -0.341 41.736 42.059 0.030 0.000 1.098 282 L HN 0.355 nan 8.230 nan 0.000 0.456 283 G N -0.045 108.764 108.800 0.015 0.000 2.355 283 G HA2 0.128 4.086 3.960 -0.004 0.000 0.276 283 G HA3 0.128 4.086 3.960 -0.004 0.000 0.276 283 G C 0.643 175.547 174.900 0.006 0.000 1.198 283 G CA -0.353 44.754 45.100 0.011 0.000 0.876 283 G HN 0.133 nan 8.290 nan 0.000 0.478 284 K N 0.303 120.704 120.400 0.003 0.000 2.147 284 K HA -0.038 4.280 4.320 -0.004 0.000 0.205 284 K C 1.418 178.017 176.600 -0.002 0.000 1.049 284 K CA 1.471 57.758 56.287 0.000 0.000 0.936 284 K CB 0.044 32.542 32.500 -0.003 0.000 0.722 284 K HN 0.676 nan 8.250 nan 0.000 0.446 285 T N -3.633 110.918 114.554 -0.004 0.000 2.906 285 T HA 0.273 4.621 4.350 -0.004 0.000 0.295 285 T C -2.522 172.175 174.700 -0.004 0.000 1.061 285 T CA -2.150 59.947 62.100 -0.005 0.000 1.000 285 T CB 2.038 70.900 68.868 -0.009 0.000 1.103 285 T HN -0.305 nan 8.240 nan 0.000 0.486 286 P HA -0.156 nan 4.420 nan 0.000 0.217 286 P C 1.445 178.742 177.300 -0.005 0.000 1.148 286 P CA 1.386 64.484 63.100 -0.003 0.000 0.828 286 P CB 0.143 31.841 31.700 -0.003 0.000 0.783 287 E N 0.744 120.939 120.200 -0.009 0.000 2.110 287 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 287 E C 1.737 178.329 176.600 -0.014 0.000 0.988 287 E CA 1.627 58.019 56.400 -0.013 0.000 0.804 287 E CB -1.048 28.642 29.700 -0.017 0.000 0.745 287 E HN 0.275 nan 8.360 nan 0.000 0.458 288 E N 0.042 120.235 120.200 -0.012 0.000 2.110 288 E HA -0.135 4.212 4.350 -0.004 0.000 0.193 288 E C 2.187 178.787 176.600 -0.001 0.000 0.988 288 E CA 1.435 57.829 56.400 -0.010 0.000 0.804 288 E CB 0.007 29.703 29.700 -0.008 0.000 0.745 288 E HN 0.229 nan 8.360 nan 0.000 0.458 289 V N 1.026 120.942 119.914 0.002 0.000 2.379 289 V HA -0.197 3.920 4.120 -0.004 0.000 0.245 289 V C 2.321 178.418 176.094 0.005 0.000 1.044 289 V CA 1.933 64.238 62.300 0.008 0.000 1.036 289 V CB -0.579 31.248 31.823 0.008 0.000 0.664 289 V HN 0.285 nan 8.190 nan 0.000 0.453 290 T N -0.541 114.012 114.554 -0.002 0.000 2.788 290 T HA -0.210 4.138 4.350 -0.004 0.000 0.268 290 T C 2.057 176.750 174.700 -0.011 0.000 1.044 290 T CA 1.610 63.706 62.100 -0.006 0.000 1.139 290 T CB -0.218 68.644 68.868 -0.010 0.000 0.867 290 T HN 0.348 nan 8.240 nan 0.000 0.454 291 R N 0.422 120.914 120.500 -0.014 0.000 2.080 291 R HA -0.129 4.209 4.340 -0.004 0.000 0.236 291 R C 2.549 178.846 176.300 -0.005 0.000 1.137 291 R CA 1.924 58.010 56.100 -0.022 0.000 0.943 291 R CB -0.614 29.673 30.300 -0.022 0.000 0.846 291 R HN 0.303 nan 8.270 nan 0.000 0.431 292 T N 0.511 115.074 114.554 0.014 0.000 2.635 292 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 292 T C 1.873 176.587 174.700 0.023 0.000 1.040 292 T CA 1.706 63.826 62.100 0.033 0.000 1.156 292 T CB -0.294 68.596 68.868 0.037 0.000 0.863 292 T HN 0.049 nan 8.240 nan 0.000 0.430 293 V N 2.468 122.390 119.914 0.014 0.000 2.343 293 V HA -0.191 3.926 4.120 -0.004 0.000 0.247 293 V C 2.479 178.575 176.094 0.004 0.000 1.051 293 V CA 1.564 63.869 62.300 0.009 0.000 1.036 293 V CB -0.666 31.162 31.823 0.008 0.000 0.654 293 V HN 0.443 nan 8.190 nan 0.000 0.451 294 N N 0.288 118.988 118.700 -0.000 0.000 2.084 294 N HA -0.165 4.573 4.740 -0.004 0.000 0.190 294 N C 2.146 177.667 175.510 0.019 0.000 1.030 294 N CA 2.169 55.219 53.050 -0.001 0.000 0.849 294 N CB -0.746 37.729 38.487 -0.019 0.000 1.012 294 N HN 0.623 nan 8.380 nan 0.000 0.423 295 T N -0.306 114.262 114.554 0.023 0.000 2.867 295 T HA 0.033 4.380 4.350 -0.004 0.000 0.268 295 T C 1.914 176.640 174.700 0.043 0.000 1.057 295 T CA 1.378 63.548 62.100 0.116 0.000 1.136 295 T CB -0.195 68.760 68.868 0.145 0.000 0.874 295 T HN 0.183 nan 8.240 nan 0.000 0.466 296 A N 0.837 123.650 122.820 -0.012 0.000 1.877 296 A HA 0.050 4.367 4.320 -0.004 0.000 0.216 296 A C 2.656 180.193 177.584 -0.080 0.000 1.186 296 A CA 1.859 53.846 52.037 -0.083 0.000 0.620 296 A CB -1.140 17.832 19.000 -0.047 0.000 0.822 296 A HN 0.451 nan 8.150 nan 0.000 0.443 297 V N -0.129 119.767 119.914 -0.029 0.000 2.343 297 V HA -0.255 3.862 4.120 -0.004 0.000 0.247 297 V C 3.064 179.145 176.094 -0.022 0.000 1.051 297 V CA 1.950 64.240 62.300 -0.017 0.000 1.036 297 V CB -1.227 30.596 31.823 -0.000 0.000 0.654 297 V HN 0.632 nan 8.190 nan 0.000 0.451 298 A N -0.169 122.651 122.820 -0.001 0.000 1.883 298 A HA -0.189 4.129 4.320 -0.004 0.000 0.217 298 A C 2.205 179.742 177.584 -0.079 0.000 1.186 298 A CA 1.936 53.974 52.037 0.001 0.000 0.624 298 A CB -0.590 18.479 19.000 0.116 0.000 0.822 298 A HN 0.508 nan 8.150 nan 0.000 0.444 299 L N -0.733 120.408 121.223 -0.136 0.000 2.042 299 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 299 L C 2.802 179.545 176.870 -0.211 0.000 1.076 299 L CA 1.788 56.480 54.840 -0.246 0.000 0.749 299 L CB -0.981 40.794 42.059 -0.473 0.000 0.893 299 L HN 0.362 nan 8.230 nan 0.000 0.432 300 T N 0.235 114.701 114.554 -0.146 0.000 2.708 300 T HA -0.156 4.191 4.350 -0.004 0.000 0.266 300 T C 1.932 176.629 174.700 -0.005 0.000 1.037 300 T CA 1.286 63.349 62.100 -0.062 0.000 1.146 300 T CB -0.278 68.607 68.868 0.029 0.000 0.865 300 T HN 0.170 nan 8.240 nan 0.000 0.435 301 L N 0.973 122.192 121.223 -0.007 0.000 2.201 301 L HA -0.037 4.300 4.340 -0.004 0.000 0.212 301 L C 2.766 179.564 176.870 -0.120 0.000 1.105 301 L CA 0.849 55.684 54.840 -0.009 0.000 0.775 301 L CB -0.465 41.574 42.059 -0.034 0.000 0.913 301 L HN 0.247 nan 8.230 nan 0.000 0.440 302 S N -1.115 114.489 115.700 -0.161 0.000 2.406 302 S HA -0.176 4.292 4.470 -0.004 0.000 0.228 302 S C 2.122 176.564 174.600 -0.264 0.000 1.020 302 S CA 1.151 59.225 58.200 -0.209 0.000 0.965 302 S CB -0.302 62.792 63.200 -0.177 0.000 0.798 302 S HN 0.540 nan 8.310 nan 0.000 0.488 303 C N 0.715 119.820 119.300 -0.324 0.000 2.419 303 C HA 0.117 4.574 4.460 -0.004 0.000 0.281 303 C C 1.166 175.792 174.990 -0.608 0.000 1.336 303 C CA 0.222 58.952 59.018 -0.481 0.000 1.770 303 C CB -1.654 25.651 27.740 -0.726 0.000 1.929 303 C HN 0.620 nan 8.230 nan 0.000 0.509 304 F N 0.403 120.227 119.950 -0.210 0.000 2.983 304 F HA 0.465 4.988 4.527 -0.006 0.000 0.307 304 F C 1.447 176.768 175.800 -0.799 0.000 1.218 304 F CA 0.361 58.099 58.000 -0.437 0.000 1.323 304 F CB -0.390 38.307 39.000 -0.504 0.000 0.989 304 F HN 0.295 nan 8.300 nan 0.000 0.509 305 G N -0.592 107.498 108.800 -1.184 0.000 2.397 305 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.211 305 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.211 305 G C 0.541 175.016 174.900 -0.709 0.000 1.077 305 G CA -0.244 43.976 45.100 -1.467 0.000 0.649 305 G HN 0.199 nan 8.290 nan 0.000 0.511 306 T N 3.399 117.706 114.554 -0.412 0.000 2.750 306 T HA 0.378 4.725 4.350 -0.004 0.000 0.277 306 T C 0.329 174.907 174.700 -0.202 0.000 0.996 306 T CA 0.976 62.936 62.100 -0.234 0.000 1.195 306 T CB 0.435 69.209 68.868 -0.156 0.000 0.963 306 T HN 0.484 nan 8.240 nan 0.000 0.516 307 K N 2.638 122.956 120.400 -0.136 0.000 2.208 307 K HA 0.385 4.703 4.320 -0.004 0.000 0.247 307 K C 1.108 177.683 176.600 -0.041 0.000 0.953 307 K CA -0.981 55.258 56.287 -0.080 0.000 0.837 307 K CB 1.638 34.114 32.500 -0.040 0.000 1.131 307 K HN 0.370 nan 8.250 nan 0.000 0.431 308 R N 1.116 121.600 120.500 -0.026 0.000 2.236 308 R HA -0.104 4.233 4.340 -0.004 0.000 0.208 308 R C 1.381 177.688 176.300 0.011 0.000 1.036 308 R CA 1.079 57.174 56.100 -0.008 0.000 1.001 308 R CB 0.147 30.441 30.300 -0.009 0.000 0.896 308 R HN 0.697 nan 8.270 nan 0.000 0.464 309 E N -0.167 120.044 120.200 0.019 0.000 2.371 309 E HA 0.116 4.463 4.350 -0.004 0.000 0.194 309 E C 0.580 177.202 176.600 0.038 0.000 1.012 309 E CA 0.424 56.843 56.400 0.031 0.000 0.860 309 E CB 0.379 30.103 29.700 0.040 0.000 0.811 309 E HN 0.163 nan 8.360 nan 0.000 0.502 310 G N 0.211 109.030 108.800 0.032 0.000 2.440 310 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.684 310 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.684 310 G C -1.650 173.286 174.900 0.061 0.000 1.309 310 G CA -0.517 44.611 45.100 0.047 0.000 0.931 310 G HN 0.143 nan 8.290 nan 0.000 0.612 311 N N 0.387 119.136 118.700 0.081 0.000 2.277 311 N HA 0.596 5.333 4.740 -0.004 0.000 0.286 311 N C -1.185 174.434 175.510 0.180 0.000 1.140 311 N CA -0.584 52.514 53.050 0.080 0.000 0.799 311 N CB 2.178 40.666 38.487 0.002 0.000 1.596 311 N HN 0.974 nan 8.380 nan 0.000 0.473 312 H N -0.992 118.126 119.070 0.081 0.000 2.974 312 H HA 0.352 4.907 4.556 -0.001 0.000 0.366 312 H C -1.307 174.070 175.328 0.081 0.000 1.155 312 H CA -0.638 55.503 56.048 0.154 0.000 1.186 312 H CB 1.831 31.680 29.762 0.145 0.000 1.799 312 H HN 0.279 nan 8.280 nan 0.000 0.541 313 K N 3.538 123.994 120.400 0.093 0.000 2.349 313 K HA 0.233 4.551 4.320 -0.004 0.000 0.288 313 K C -2.363 174.176 176.600 -0.101 0.000 1.058 313 K CA -1.439 54.835 56.287 -0.021 0.000 0.953 313 K CB 0.501 33.067 32.500 0.110 0.000 0.997 313 K HN 0.392 nan 8.250 nan 0.000 0.477 314 P HA -0.100 nan 4.420 nan 0.000 0.267 314 P C -0.638 176.641 177.300 -0.035 0.000 1.201 314 P CA 0.535 63.576 63.100 -0.097 0.000 0.775 314 P CB 0.420 32.074 31.700 -0.076 0.000 0.854 315 E N -2.365 117.822 120.200 -0.021 0.000 3.680 315 E HA -0.195 4.152 4.350 -0.004 0.000 0.309 315 E C -0.507 176.079 176.600 -0.023 0.000 0.793 315 E CA 1.084 57.475 56.400 -0.015 0.000 1.083 315 E CB -1.944 27.754 29.700 -0.003 0.000 1.548 315 E HN 0.453 nan 8.360 nan 0.000 0.456 316 T N 1.263 115.780 114.554 -0.061 0.000 2.753 316 T HA 0.254 4.601 4.350 -0.004 0.000 0.297 316 T C -0.510 174.056 174.700 -0.223 0.000 0.981 316 T CA -0.527 61.534 62.100 -0.066 0.000 0.956 316 T CB 1.069 69.973 68.868 0.060 0.000 0.936 316 T HN 0.075 nan 8.240 nan 0.000 0.463 317 D N 2.374 122.733 120.400 -0.067 0.000 2.422 317 D HA 0.130 4.767 4.640 -0.004 0.000 0.227 317 D C 0.305 176.655 176.300 0.082 0.000 1.190 317 D CA -0.413 53.552 54.000 -0.058 0.000 0.905 317 D CB 0.254 41.048 40.800 -0.010 0.000 1.034 317 D HN 0.408 nan 8.370 nan 0.000 0.507 318 Y N 2.526 122.830 120.300 0.007 0.000 2.680 318 Y HA 0.118 4.668 4.550 -0.000 0.000 0.303 318 Y C 0.699 176.596 175.900 -0.004 0.000 1.166 318 Y CA 0.134 58.236 58.100 0.003 0.000 1.344 318 Y CB -0.541 37.916 38.460 -0.004 0.000 1.002 318 Y HN 0.369 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.297 121.223 0.124 0.000 2.949 319 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 319 L CA 0.000 54.881 54.840 0.068 0.000 0.813 319 L CB 0.000 42.081 42.059 0.037 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502