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 2d3b_1_E DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 4 L N 2.230 123.453 121.223 -0.001 0.000 2.162 4 L HA 0.151 4.353 4.340 -0.230 0.000 0.205 4 L C 2.728 179.599 176.870 0.000 0.000 1.086 4 L CA 2.872 57.711 54.840 -0.001 0.000 0.778 4 L CB -0.380 41.677 42.059 -0.003 0.000 0.928 4 L HN 0.900 nan 8.230 nan 0.000 0.446 5 T N -5.057 109.497 114.554 -0.000 0.000 3.085 5 T HA -0.068 4.144 4.350 -0.230 0.000 0.263 5 T C 1.411 176.113 174.700 0.003 0.000 1.127 5 T CA 0.716 62.817 62.100 0.001 0.000 1.103 5 T CB -0.409 68.459 68.868 -0.001 0.000 0.921 5 T HN 0.209 nan 8.240 nan 0.000 0.510 6 D N 1.362 121.764 120.400 0.003 0.000 2.183 6 D HA 0.074 4.576 4.640 -0.230 0.000 0.203 6 D C 1.949 178.253 176.300 0.007 0.000 0.969 6 D CA 0.731 54.733 54.000 0.004 0.000 0.842 6 D CB -0.004 40.798 40.800 0.003 0.000 0.957 6 D HN 0.421 nan 8.370 nan 0.000 0.484 7 L N 0.034 121.262 121.223 0.007 0.000 2.168 7 L HA -0.027 4.175 4.340 -0.230 0.000 0.203 7 L C 2.455 179.334 176.870 0.015 0.000 1.078 7 L CA 0.256 55.102 54.840 0.011 0.000 0.780 7 L CB -0.192 41.873 42.059 0.009 0.000 0.939 7 L HN -0.138 nan 8.230 nan 0.000 0.451 8 V N 0.160 120.082 119.914 0.014 0.000 2.490 8 V HA -0.223 3.759 4.120 -0.230 0.000 0.250 8 V C 1.410 177.519 176.094 0.025 0.000 1.061 8 V CA 1.506 63.819 62.300 0.021 0.000 1.064 8 V CB -0.566 31.268 31.823 0.018 0.000 0.670 8 V HN 0.495 nan 8.190 nan 0.000 0.461 9 N N -0.066 118.644 118.700 0.017 0.000 2.251 9 N HA 0.239 4.841 4.740 -0.230 0.000 0.217 9 N C 0.220 175.738 175.510 0.014 0.000 1.124 9 N CA -0.008 53.050 53.050 0.014 0.000 0.843 9 N CB 0.231 38.721 38.487 0.005 0.000 1.024 9 N HN 0.390 nan 8.380 nan 0.000 0.501 10 L N 1.213 122.446 121.223 0.017 0.000 2.525 10 L HA -0.005 4.197 4.340 -0.230 0.000 0.278 10 L C 0.808 177.690 176.870 0.020 0.000 1.218 10 L CA 0.193 55.043 54.840 0.017 0.000 0.878 10 L CB 0.296 42.366 42.059 0.018 0.000 1.127 10 L HN 0.007 nan 8.230 nan 0.000 0.492 11 N N 3.484 122.194 118.700 0.017 0.000 2.406 11 N HA 0.153 4.755 4.740 -0.230 0.000 0.251 11 N C 0.618 176.140 175.510 0.020 0.000 1.069 11 N CA -0.021 53.041 53.050 0.020 0.000 0.947 11 N CB 1.137 39.634 38.487 0.017 0.000 1.111 11 N HN 0.543 nan 8.380 nan 0.000 0.497 12 L N 1.701 122.938 121.223 0.024 0.000 2.341 12 L HA -0.031 4.170 4.340 -0.230 0.000 0.214 12 L C 1.890 178.771 176.870 0.019 0.000 1.115 12 L CA 0.353 55.206 54.840 0.022 0.000 0.820 12 L CB -0.074 42.001 42.059 0.026 0.000 0.944 12 L HN 0.456 nan 8.230 nan 0.000 0.452 13 S N 0.196 115.908 115.700 0.020 0.000 2.402 13 S HA -0.194 4.138 4.470 -0.230 0.000 0.233 13 S C 1.286 175.893 174.600 0.012 0.000 1.030 13 S CA 1.526 59.736 58.200 0.016 0.000 1.003 13 S CB -0.299 62.912 63.200 0.018 0.000 0.813 13 S HN 0.491 nan 8.310 nan 0.000 0.477 14 D N 0.676 121.083 120.400 0.012 0.000 2.310 14 D HA -0.006 4.496 4.640 -0.230 0.000 0.212 14 D C 1.614 177.918 176.300 0.008 0.000 0.965 14 D CA 1.100 55.106 54.000 0.009 0.000 0.879 14 D CB -0.288 40.517 40.800 0.008 0.000 0.921 14 D HN 0.450 nan 8.370 nan 0.000 0.510 15 T N -1.834 112.725 114.554 0.009 0.000 3.098 15 T HA 0.107 4.318 4.350 -0.230 0.000 0.246 15 T C 1.109 175.813 174.700 0.007 0.000 0.983 15 T CA 0.504 62.609 62.100 0.008 0.000 1.094 15 T CB 0.623 69.496 68.868 0.009 0.000 1.035 15 T HN 0.273 nan 8.240 nan 0.000 0.456 16 T N -0.331 114.228 114.554 0.008 0.000 2.804 16 T HA 0.480 4.692 4.350 -0.230 0.000 0.290 16 T C -0.098 174.606 174.700 0.007 0.000 1.099 16 T CA -0.711 61.392 62.100 0.006 0.000 1.011 16 T CB 2.192 71.063 68.868 0.005 0.000 1.291 16 T HN -0.005 nan 8.240 nan 0.000 0.523 17 E N -0.043 120.159 120.200 0.004 0.000 2.385 17 E HA 0.113 4.325 4.350 -0.230 0.000 0.194 17 E C 0.317 176.920 176.600 0.005 0.000 1.013 17 E CA 0.048 56.450 56.400 0.003 0.000 0.866 17 E CB 0.167 29.867 29.700 -0.001 0.000 0.832 17 E HN 0.456 nan 8.360 nan 0.000 0.500 18 K N 0.828 121.231 120.400 0.004 0.000 2.455 18 K HA 0.069 4.251 4.320 -0.230 0.000 0.269 18 K C -0.380 176.228 176.600 0.013 0.000 0.972 18 K CA 0.383 56.673 56.287 0.004 0.000 0.938 18 K CB 0.453 32.954 32.500 0.002 0.000 0.931 18 K HN -0.122 nan 8.250 nan 0.000 0.507 19 I N 1.621 122.199 120.570 0.013 0.000 2.730 19 I HA 0.326 4.358 4.170 -0.230 0.000 0.298 19 I C -0.918 175.220 176.117 0.035 0.000 1.089 19 I CA -0.521 60.795 61.300 0.028 0.000 1.041 19 I CB 1.965 39.981 38.000 0.026 0.000 1.235 19 I HN 0.412 nan 8.210 nan 0.000 0.423 20 I N 4.932 125.537 120.570 0.059 0.000 2.330 20 I HA 0.624 4.656 4.170 -0.230 0.000 0.289 20 I C -0.181 176.006 176.117 0.117 0.000 1.001 20 I CA -0.456 60.892 61.300 0.080 0.000 1.193 20 I CB 1.463 39.517 38.000 0.091 0.000 1.345 20 I HN 0.609 nan 8.210 nan 0.000 0.461 21 A N 5.120 128.023 122.820 0.139 0.000 2.288 21 A HA 0.586 4.768 4.320 -0.230 0.000 0.320 21 A C -0.422 177.371 177.584 0.348 0.000 1.217 21 A CA -0.458 51.719 52.037 0.234 0.000 0.840 21 A CB 0.847 20.028 19.000 0.302 0.000 1.179 21 A HN 0.667 nan 8.150 nan 0.000 0.504 22 E N 2.139 122.540 120.200 0.334 0.000 2.035 22 E HA 0.418 4.630 4.350 -0.230 0.000 0.271 22 E C -1.714 175.123 176.600 0.395 0.000 0.953 22 E CA -0.206 56.403 56.400 0.349 0.000 0.777 22 E CB 0.084 29.931 29.700 0.245 0.000 1.104 22 E HN 0.476 nan 8.360 nan 0.000 0.408 23 Y N 4.365 124.843 120.300 0.296 0.000 2.486 23 Y HA 0.274 4.690 4.550 -0.223 0.000 0.348 23 Y C 0.205 176.286 175.900 0.302 0.000 1.000 23 Y CA -0.610 57.692 58.100 0.336 0.000 1.253 23 Y CB 0.343 39.126 38.460 0.538 0.000 1.140 23 Y HN 0.462 nan 8.280 nan 0.000 0.526 24 I N 4.817 125.520 120.570 0.222 0.000 2.353 24 I HA 0.285 4.317 4.170 -0.230 0.000 0.293 24 I C -0.393 175.871 176.117 0.246 0.000 0.992 24 I CA -0.539 60.774 61.300 0.021 0.000 1.268 24 I CB 0.690 38.505 38.000 -0.307 0.000 1.387 24 I HN 0.706 nan 8.210 nan 0.000 0.478 25 W N 5.805 127.035 121.300 -0.117 0.000 3.055 25 W HA 0.823 5.345 4.660 -0.228 0.000 0.340 25 W C -1.838 174.543 176.519 -0.231 0.000 1.180 25 W CA -1.095 56.156 57.345 -0.156 0.000 1.077 25 W CB 0.411 29.787 29.460 -0.141 0.000 1.479 25 W HN 0.067 nan 8.180 nan 0.000 0.593 26 I N 2.239 122.770 120.570 -0.065 0.000 2.392 26 I HA 0.621 4.653 4.170 -0.230 0.000 0.295 26 I C 0.816 176.911 176.117 -0.036 0.000 0.985 26 I CA -0.473 60.661 61.300 -0.276 0.000 1.221 26 I CB 1.319 39.007 38.000 -0.520 0.000 1.366 26 I HN 0.722 nan 8.210 nan 0.000 0.467 27 G N 2.755 111.485 108.800 -0.117 0.000 2.671 27 G HA2 0.411 4.233 3.960 -0.230 0.000 0.275 27 G HA3 0.411 4.233 3.960 -0.230 0.000 0.275 27 G C 0.986 175.905 174.900 0.031 0.000 1.368 27 G CA -0.100 45.006 45.100 0.010 0.000 1.044 27 G HN 0.756 nan 8.290 nan 0.000 0.543 28 G N -0.284 108.551 108.800 0.059 0.000 2.505 28 G HA2 -0.255 3.566 3.960 -0.230 0.000 0.220 28 G HA3 -0.255 3.566 3.960 -0.230 0.000 0.220 28 G C 2.115 177.034 174.900 0.033 0.000 1.145 28 G CA 2.233 47.364 45.100 0.051 0.000 0.761 28 G HN 1.123 nan 8.290 nan 0.000 0.571 29 S N -0.234 115.482 115.700 0.026 0.000 2.453 29 S HA 0.284 4.616 4.470 -0.230 0.000 0.231 29 S C 2.073 176.700 174.600 0.044 0.000 1.005 29 S CA 1.114 59.334 58.200 0.034 0.000 0.949 29 S CB -0.313 62.908 63.200 0.035 0.000 0.774 29 S HN 1.712 nan 8.310 nan 0.000 0.510 30 G N 0.340 109.158 108.800 0.030 0.000 2.179 30 G HA2 -0.211 3.611 3.960 -0.230 0.000 0.260 30 G HA3 -0.211 3.611 3.960 -0.230 0.000 0.260 30 G C 0.521 175.489 174.900 0.113 0.000 0.977 30 G CA 0.601 45.727 45.100 0.043 0.000 0.641 30 G HN 0.495 nan 8.290 nan 0.000 0.533 31 M N 1.223 120.890 119.600 0.112 0.000 2.314 31 M HA 0.225 4.567 4.480 -0.230 0.000 0.383 31 M C -0.358 176.038 176.300 0.160 0.000 0.984 31 M CA 0.241 55.663 55.300 0.204 0.000 0.982 31 M CB 0.500 33.198 32.600 0.162 0.000 1.745 31 M HN 0.461 nan 8.290 nan 0.000 0.600 32 D N 1.381 121.809 120.400 0.047 0.000 2.425 32 D HA 0.355 4.857 4.640 -0.230 0.000 0.240 32 D C -0.568 175.673 176.300 -0.098 0.000 1.080 32 D CA -0.311 53.690 54.000 0.002 0.000 0.836 32 D CB 1.743 42.527 40.800 -0.027 0.000 1.125 32 D HN 0.145 nan 8.370 nan 0.000 0.525 33 L N 2.079 123.270 121.223 -0.052 0.000 2.397 33 L HA 0.374 4.576 4.340 -0.230 0.000 0.271 33 L C 0.763 177.461 176.870 -0.287 0.000 1.148 33 L CA -0.394 54.365 54.840 -0.134 0.000 0.825 33 L CB 0.636 42.757 42.059 0.103 0.000 1.117 33 L HN 0.203 nan 8.230 nan 0.000 0.456 34 R N 1.904 122.029 120.500 -0.625 0.000 2.673 34 R HA 0.649 4.851 4.340 -0.230 0.000 0.281 34 R C -1.089 174.560 176.300 -1.084 0.000 0.991 34 R CA -0.684 54.840 56.100 -0.959 0.000 0.896 34 R CB 2.128 31.497 30.300 -1.552 0.000 1.201 34 R HN 0.742 nan 8.270 nan 0.000 0.457 35 S N 0.692 116.025 115.700 -0.612 0.000 2.579 35 S HA 0.766 5.098 4.470 -0.230 0.000 0.272 35 S C -1.031 173.583 174.600 0.024 0.000 1.141 35 S CA -0.927 57.144 58.200 -0.214 0.000 0.843 35 S CB 2.718 65.940 63.200 0.036 0.000 1.122 35 S HN 0.675 nan 8.310 nan 0.000 0.468 36 K N 0.051 120.615 120.400 0.272 0.000 2.548 36 K HA 0.886 5.068 4.320 -0.230 0.000 0.282 36 K C -1.328 175.523 176.600 0.419 0.000 1.006 36 K CA -1.212 55.239 56.287 0.273 0.000 0.892 36 K CB 1.585 34.195 32.500 0.184 0.000 1.499 36 K HN 0.999 nan 8.250 nan 0.000 0.433 37 A N 1.068 124.125 122.820 0.394 0.000 2.401 37 A HA 0.791 4.973 4.320 -0.230 0.000 0.310 37 A C -1.130 176.626 177.584 0.288 0.000 1.075 37 A CA -1.008 51.239 52.037 0.351 0.000 0.746 37 A CB 1.269 20.406 19.000 0.228 0.000 1.277 37 A HN 0.860 nan 8.150 nan 0.000 0.425 38 R N 0.132 120.647 120.500 0.024 0.000 2.837 38 R HA 0.767 4.969 4.340 -0.230 0.000 0.271 38 R C -1.253 174.977 176.300 -0.116 0.000 0.993 38 R CA -0.537 55.438 56.100 -0.208 0.000 0.931 38 R CB 1.305 31.084 30.300 -0.867 0.000 1.206 38 R HN 0.433 nan 8.270 nan 0.000 0.474 39 T N 2.806 117.296 114.554 -0.106 0.000 2.817 39 T HA 0.388 4.599 4.350 -0.230 0.000 0.293 39 T C 0.020 174.665 174.700 -0.091 0.000 0.964 39 T CA -0.510 61.554 62.100 -0.060 0.000 1.085 39 T CB 0.559 69.406 68.868 -0.034 0.000 0.921 39 T HN 0.274 nan 8.240 nan 0.000 0.502 40 L N 4.512 125.703 121.223 -0.052 0.000 2.342 40 L HA 0.382 4.584 4.340 -0.230 0.000 0.271 40 L C -1.671 175.181 176.870 -0.030 0.000 1.008 40 L CA -2.668 52.142 54.840 -0.051 0.000 0.818 40 L CB 2.242 44.285 42.059 -0.027 0.000 1.296 40 L HN 0.354 nan 8.230 nan 0.000 0.427 41 P HA 0.016 nan 4.420 nan 0.000 0.223 41 P C 0.316 177.608 177.300 -0.014 0.000 1.151 41 P CA 0.456 63.543 63.100 -0.022 0.000 0.787 41 P CB 0.404 32.089 31.700 -0.025 0.000 0.788 42 G N -1.808 106.985 108.800 -0.012 0.000 2.663 42 G HA2 0.499 4.320 3.960 -0.230 0.000 0.299 42 G HA3 0.499 4.320 3.960 -0.230 0.000 0.299 42 G C -3.241 171.657 174.900 -0.004 0.000 1.372 42 G CA -1.232 43.864 45.100 -0.007 0.000 0.781 42 G HN -0.320 nan 8.290 nan 0.000 0.491 43 P HA 0.417 nan 4.420 nan 0.000 0.269 43 P C -0.637 176.657 177.300 -0.010 0.000 1.217 43 P CA -0.229 62.869 63.100 -0.003 0.000 0.783 43 P CB 1.056 32.752 31.700 -0.007 0.000 0.898 44 V N 0.575 120.481 119.914 -0.012 0.000 2.851 44 V HA 0.332 4.314 4.120 -0.230 0.000 0.307 44 V C 0.499 176.572 176.094 -0.035 0.000 1.129 44 V CA -0.451 61.836 62.300 -0.022 0.000 0.932 44 V CB 1.937 33.749 31.823 -0.018 0.000 1.024 44 V HN 0.624 nan 8.190 nan 0.000 0.426 45 T N -0.683 113.845 114.554 -0.044 0.000 2.959 45 T HA 0.162 4.373 4.350 -0.230 0.000 0.254 45 T C 0.085 174.742 174.700 -0.071 0.000 1.003 45 T CA 0.099 62.162 62.100 -0.062 0.000 0.950 45 T CB 0.292 69.125 68.868 -0.059 0.000 1.090 45 T HN 0.662 nan 8.240 nan 0.000 0.503 46 D N 2.036 122.402 120.400 -0.058 0.000 2.349 46 D HA 0.377 4.879 4.640 -0.230 0.000 0.232 46 D C -1.831 174.434 176.300 -0.058 0.000 1.071 46 D CA -2.505 51.460 54.000 -0.058 0.000 0.832 46 D CB 1.890 42.662 40.800 -0.046 0.000 1.086 46 D HN -0.210 nan 8.370 nan 0.000 0.504 47 P HA -0.212 nan 4.420 nan 0.000 0.218 47 P C 0.806 178.077 177.300 -0.049 0.000 1.154 47 P CA 1.284 64.346 63.100 -0.063 0.000 0.872 47 P CB 0.072 31.737 31.700 -0.057 0.000 0.790 48 S N -2.055 113.617 115.700 -0.046 0.000 2.603 48 S HA 0.089 4.421 4.470 -0.230 0.000 0.220 48 S C 1.263 175.836 174.600 -0.046 0.000 0.967 48 S CA 0.360 58.531 58.200 -0.050 0.000 0.920 48 S CB -0.470 62.700 63.200 -0.049 0.000 0.773 48 S HN 0.225 nan 8.310 nan 0.000 0.529 49 K N 0.582 120.958 120.400 -0.039 0.000 2.358 49 K HA 0.373 4.554 4.320 -0.230 0.000 0.200 49 K C -0.286 176.300 176.600 -0.022 0.000 1.030 49 K CA -0.092 56.175 56.287 -0.032 0.000 1.097 49 K CB 0.272 32.753 32.500 -0.031 0.000 0.862 49 K HN 0.347 nan 8.250 nan 0.000 0.534 50 L N 3.150 124.364 121.223 -0.016 0.000 2.312 50 L HA 0.295 4.497 4.340 -0.230 0.000 0.281 50 L C -1.992 174.900 176.870 0.037 0.000 1.070 50 L CA -2.228 52.622 54.840 0.017 0.000 0.805 50 L CB 0.514 42.580 42.059 0.011 0.000 1.174 50 L HN -0.061 nan 8.230 nan 0.000 0.434 51 P HA 0.083 nan 4.420 nan 0.000 0.269 51 P C -0.947 176.449 177.300 0.160 0.000 1.209 51 P CA -0.218 62.913 63.100 0.051 0.000 0.776 51 P CB 0.629 32.317 31.700 -0.020 0.000 0.876 52 K N 0.964 121.442 120.400 0.130 0.000 2.168 52 K HA 0.341 4.523 4.320 -0.230 0.000 0.258 52 K C -0.352 176.443 176.600 0.325 0.000 1.010 52 K CA 0.000 56.432 56.287 0.241 0.000 0.929 52 K CB 0.526 33.108 32.500 0.136 0.000 0.998 52 K HN 0.474 nan 8.250 nan 0.000 0.479 53 W N 1.552 122.948 121.300 0.159 0.000 3.038 53 W HA 0.291 4.952 4.660 0.003 0.000 0.347 53 W C -1.271 175.250 176.519 0.004 0.000 1.219 53 W CA -0.834 56.527 57.345 0.028 0.000 1.142 53 W CB 1.043 30.430 29.460 -0.121 0.000 1.484 53 W HN 0.744 nan 8.180 nan 0.000 0.586 54 N N 1.028 119.673 118.700 -0.092 0.000 2.469 54 N HA 0.566 5.167 4.740 -0.230 0.000 0.286 54 N C -1.429 173.735 175.510 -0.576 0.000 1.275 54 N CA -0.292 52.564 53.050 -0.322 0.000 0.790 54 N CB 2.855 41.209 38.487 -0.222 0.000 1.446 54 N HN 0.431 nan 8.380 nan 0.000 0.501 55 Y N -2.308 117.660 120.300 -0.553 0.000 2.818 55 Y HA 0.484 4.891 4.550 -0.238 0.000 0.322 55 Y C -1.196 174.534 175.900 -0.283 0.000 1.323 55 Y CA -1.221 56.569 58.100 -0.517 0.000 1.090 55 Y CB 0.463 38.498 38.460 -0.709 0.000 1.328 55 Y HN 0.360 nan 8.280 nan 0.000 0.482 56 D N 0.612 121.079 120.400 0.112 0.000 2.422 56 D HA 0.215 4.717 4.640 -0.230 0.000 0.227 56 D C 1.069 177.475 176.300 0.176 0.000 1.190 56 D CA 0.420 54.454 54.000 0.057 0.000 0.905 56 D CB 1.028 41.869 40.800 0.068 0.000 1.034 56 D HN 0.925 nan 8.370 nan 0.000 0.507 57 G N 2.136 110.890 108.800 -0.076 0.000 2.471 57 G HA2 -0.239 3.583 3.960 -0.230 0.000 0.219 57 G HA3 -0.239 3.583 3.960 -0.230 0.000 0.219 57 G C 1.468 176.416 174.900 0.079 0.000 1.125 57 G CA 0.925 46.032 45.100 0.012 0.000 0.775 57 G HN 0.532 nan 8.290 nan 0.000 0.548 58 S N -0.112 115.609 115.700 0.035 0.000 2.481 58 S HA 0.043 4.375 4.470 -0.230 0.000 0.231 58 S C 1.986 176.619 174.600 0.055 0.000 0.996 58 S CA 1.372 59.591 58.200 0.032 0.000 0.942 58 S CB -0.055 63.148 63.200 0.006 0.000 0.768 58 S HN 0.104 nan 8.310 nan 0.000 0.520 59 S N 1.043 116.796 115.700 0.089 0.000 2.577 59 S HA 0.166 4.498 4.470 -0.230 0.000 0.219 59 S C 1.049 175.708 174.600 0.099 0.000 0.962 59 S CA 0.439 58.688 58.200 0.083 0.000 0.921 59 S CB 0.417 63.664 63.200 0.078 0.000 0.789 59 S HN 0.888 nan 8.310 nan 0.000 0.497 60 T N -2.099 112.541 114.554 0.143 0.000 3.170 60 T HA 0.427 4.639 4.350 -0.230 0.000 0.288 60 T C 1.043 175.810 174.700 0.112 0.000 0.992 60 T CA 0.228 62.411 62.100 0.139 0.000 0.909 60 T CB 0.402 69.420 68.868 0.250 0.000 1.133 60 T HN 0.327 nan 8.240 nan 0.000 0.530 61 G N 1.833 110.685 108.800 0.087 0.000 2.350 61 G HA2 -0.260 3.562 3.960 -0.230 0.000 0.298 61 G HA3 -0.260 3.562 3.960 -0.230 0.000 0.298 61 G C 0.204 175.141 174.900 0.061 0.000 1.037 61 G CA 0.557 45.692 45.100 0.058 0.000 1.074 61 G HN 0.602 nan 8.290 nan 0.000 0.511 62 Q N -1.449 118.394 119.800 0.072 0.000 2.126 62 Q HA 0.573 4.774 4.340 -0.230 0.000 0.233 62 Q C 0.712 176.708 176.000 -0.006 0.000 0.788 62 Q CA 0.646 56.479 55.803 0.051 0.000 0.968 62 Q CB 1.311 30.120 28.738 0.119 0.000 1.163 62 Q HN 1.261 nan 8.270 nan 0.000 0.471 63 A N 1.377 124.191 122.820 -0.010 0.000 2.605 63 A HA 0.618 4.800 4.320 -0.230 0.000 0.294 63 A C -2.865 174.704 177.584 -0.024 0.000 1.062 63 A CA -1.236 50.777 52.037 -0.039 0.000 0.682 63 A CB 1.015 19.964 19.000 -0.086 0.000 1.278 63 A HN -0.154 nan 8.150 nan 0.000 0.410 64 P HA 0.185 nan 4.420 nan 0.000 0.272 64 P C 1.047 178.333 177.300 -0.023 0.000 1.240 64 P CA 0.592 63.680 63.100 -0.020 0.000 0.791 64 P CB 0.661 32.348 31.700 -0.021 0.000 0.978 65 G N 1.665 110.455 108.800 -0.016 0.000 2.422 65 G HA2 -0.233 3.589 3.960 -0.230 0.000 0.218 65 G HA3 -0.233 3.589 3.960 -0.230 0.000 0.218 65 G C 0.960 175.847 174.900 -0.022 0.000 1.146 65 G CA 0.593 45.684 45.100 -0.016 0.000 0.769 65 G HN 0.516 nan 8.290 nan 0.000 0.547 66 E N 0.004 120.192 120.200 -0.021 0.000 2.358 66 E HA 0.101 4.313 4.350 -0.230 0.000 0.195 66 E C 0.292 176.875 176.600 -0.029 0.000 1.010 66 E CA 0.636 57.023 56.400 -0.021 0.000 0.856 66 E CB 0.264 29.954 29.700 -0.017 0.000 0.795 66 E HN 0.313 nan 8.360 nan 0.000 0.504 67 D N -0.356 120.023 120.400 -0.036 0.000 2.443 67 D HA 0.118 4.620 4.640 -0.230 0.000 0.281 67 D C 0.186 176.447 176.300 -0.065 0.000 1.210 67 D CA -0.113 53.858 54.000 -0.047 0.000 0.875 67 D CB 0.358 41.132 40.800 -0.044 0.000 1.125 67 D HN -0.026 nan 8.370 nan 0.000 0.503 68 S N 1.300 116.956 115.700 -0.072 0.000 2.486 68 S HA 0.124 4.456 4.470 -0.230 0.000 0.220 68 S C 0.657 175.164 174.600 -0.155 0.000 1.011 68 S CA -0.113 58.033 58.200 -0.089 0.000 0.921 68 S CB 0.000 63.161 63.200 -0.065 0.000 0.785 68 S HN 0.294 nan 8.310 nan 0.000 0.517 69 E N 1.400 121.504 120.200 -0.161 0.000 2.324 69 E HA 0.404 4.616 4.350 -0.230 0.000 0.271 69 E C -1.225 175.187 176.600 -0.314 0.000 1.028 69 E CA -0.236 56.026 56.400 -0.231 0.000 0.890 69 E CB 1.337 30.942 29.700 -0.158 0.000 1.004 69 E HN 0.156 nan 8.360 nan 0.000 0.431 70 V N 4.862 124.451 119.914 -0.541 0.000 2.680 70 V HA 0.355 4.336 4.120 -0.230 0.000 0.309 70 V C -0.191 175.561 176.094 -0.569 0.000 1.052 70 V CA -0.907 61.024 62.300 -0.615 0.000 0.908 70 V CB 1.777 33.047 31.823 -0.922 0.000 1.001 70 V HN 0.535 nan 8.190 nan 0.000 0.431 71 I N 4.387 124.780 120.570 -0.295 0.000 2.460 71 I HA 0.494 4.526 4.170 -0.230 0.000 0.298 71 I C -0.416 175.703 176.117 0.004 0.000 0.989 71 I CA -0.550 60.698 61.300 -0.087 0.000 1.173 71 I CB 1.682 39.727 38.000 0.076 0.000 1.338 71 I HN 0.388 nan 8.210 nan 0.000 0.456 72 L N 5.775 127.104 121.223 0.175 0.000 2.305 72 L HA 0.359 4.561 4.340 -0.230 0.000 0.284 72 L C -1.082 176.104 176.870 0.527 0.000 1.013 72 L CA -0.670 54.344 54.840 0.290 0.000 0.819 72 L CB 1.024 43.275 42.059 0.321 0.000 1.227 72 L HN 0.320 nan 8.230 nan 0.000 0.417 73 Y N 3.721 124.160 120.300 0.231 0.000 2.353 73 Y HA 0.354 4.764 4.550 -0.233 0.000 0.340 73 Y C -2.090 173.879 175.900 0.116 0.000 0.972 73 Y CA -3.833 54.364 58.100 0.162 0.000 1.157 73 Y CB 0.754 39.306 38.460 0.153 0.000 1.157 73 Y HN 0.358 nan 8.280 nan 0.000 0.495 74 P HA 0.063 nan 4.420 nan 0.000 0.266 74 P C 0.169 177.502 177.300 0.055 0.000 1.215 74 P CA 0.270 63.380 63.100 0.017 0.000 0.763 74 P CB 0.917 32.575 31.700 -0.070 0.000 0.806 75 Q N 1.876 121.715 119.800 0.066 0.000 2.532 75 Q HA 0.327 4.529 4.340 -0.230 0.000 0.247 75 Q C 0.462 176.482 176.000 0.032 0.000 0.872 75 Q CA 0.536 56.386 55.803 0.078 0.000 0.963 75 Q CB 0.638 29.457 28.738 0.135 0.000 1.159 75 Q HN 0.487 nan 8.270 nan 0.000 0.598 76 A N 0.730 123.568 122.820 0.031 0.000 2.454 76 A HA 0.750 4.932 4.320 -0.230 0.000 0.302 76 A C -1.097 176.390 177.584 -0.161 0.000 1.079 76 A CA -0.543 51.444 52.037 -0.082 0.000 0.731 76 A CB 1.385 20.392 19.000 0.011 0.000 1.299 76 A HN 0.143 nan 8.150 nan 0.000 0.413 77 I N 1.275 121.603 120.570 -0.403 0.000 2.433 77 I HA 0.563 4.595 4.170 -0.230 0.000 0.292 77 I C -1.394 174.348 176.117 -0.625 0.000 1.001 77 I CA -0.298 60.820 61.300 -0.303 0.000 1.119 77 I CB 1.634 39.522 38.000 -0.187 0.000 1.289 77 I HN 0.599 nan 8.210 nan 0.000 0.438 78 F N 3.679 123.622 119.950 -0.012 0.000 2.603 78 F HA 0.470 4.858 4.527 -0.233 0.000 0.317 78 F C -0.121 175.681 175.800 0.004 0.000 1.066 78 F CA -1.097 56.896 58.000 -0.011 0.000 0.941 78 F CB 1.281 40.283 39.000 0.003 0.000 1.291 78 F HN 0.172 nan 8.300 nan 0.000 0.472 79 K N 0.897 121.399 120.400 0.170 0.000 2.368 79 K HA 0.098 4.280 4.320 -0.230 0.000 0.282 79 K C -0.709 176.040 176.600 0.249 0.000 1.035 79 K CA -0.498 55.871 56.287 0.137 0.000 0.973 79 K CB 0.451 32.921 32.500 -0.050 0.000 0.957 79 K HN 0.433 nan 8.250 nan 0.000 0.474 80 D N 4.604 125.143 120.400 0.233 0.000 2.346 80 D HA 0.017 4.519 4.640 -0.230 0.000 0.260 80 D C -1.462 174.890 176.300 0.087 0.000 1.252 80 D CA -2.059 52.056 54.000 0.192 0.000 0.895 80 D CB 1.074 42.003 40.800 0.216 0.000 1.097 80 D HN 0.291 nan 8.370 nan 0.000 0.489 81 P HA -0.038 nan 4.420 nan 0.000 0.236 81 P C 1.100 178.039 177.300 -0.603 0.000 1.177 81 P CA 0.557 63.295 63.100 -0.604 0.000 0.773 81 P CB 0.091 31.352 31.700 -0.731 0.000 0.878 82 F N 0.520 120.443 119.950 -0.044 0.000 2.188 82 F HA 0.170 4.557 4.527 -0.234 0.000 0.289 82 F C 2.704 178.490 175.800 -0.024 0.000 1.082 82 F CA 0.618 58.596 58.000 -0.037 0.000 1.282 82 F CB -0.748 38.255 39.000 0.005 0.000 1.060 82 F HN -0.314 nan 8.300 nan 0.000 0.493 83 R N 0.306 120.931 120.500 0.207 0.000 2.236 83 R HA 0.094 4.296 4.340 -0.230 0.000 0.208 83 R C 0.611 176.957 176.300 0.077 0.000 1.036 83 R CA 0.143 56.322 56.100 0.132 0.000 1.001 83 R CB -0.144 30.244 30.300 0.148 0.000 0.896 83 R HN 0.231 nan 8.270 nan 0.000 0.464 84 R N -1.535 118.995 120.500 0.049 0.000 3.623 84 R HA -0.296 3.906 4.340 -0.230 0.000 0.562 84 R C 0.942 177.315 176.300 0.121 0.000 0.241 84 R CA 0.979 57.116 56.100 0.062 0.000 1.741 84 R CB -1.490 28.785 30.300 -0.042 0.000 0.937 84 R HN 0.471 nan 8.270 nan 0.000 0.594 85 G N -0.214 108.661 108.800 0.125 0.000 2.614 85 G HA2 -0.392 3.430 3.960 -0.230 0.000 0.303 85 G HA3 -0.392 3.430 3.960 -0.230 0.000 0.303 85 G C 0.208 175.168 174.900 0.101 0.000 1.270 85 G CA 0.707 45.865 45.100 0.097 0.000 0.988 85 G HN 0.667 nan 8.290 nan 0.000 0.551 86 N N 2.383 121.124 118.700 0.068 0.000 2.383 86 N HA 0.048 4.650 4.740 -0.230 0.000 0.192 86 N C 0.410 175.959 175.510 0.064 0.000 1.141 86 N CA 0.199 53.280 53.050 0.052 0.000 0.851 86 N CB -0.215 38.290 38.487 0.030 0.000 0.976 86 N HN 0.465 nan 8.380 nan 0.000 0.465 87 N N 1.307 120.062 118.700 0.091 0.000 2.513 87 N HA 0.282 4.884 4.740 -0.230 0.000 0.274 87 N C 0.287 175.871 175.510 0.124 0.000 1.189 87 N CA -0.059 53.053 53.050 0.104 0.000 0.975 87 N CB 1.666 40.221 38.487 0.114 0.000 1.157 87 N HN 0.151 nan 8.380 nan 0.000 0.465 88 I N -2.139 118.507 120.570 0.127 0.000 2.828 88 I HA 0.521 4.553 4.170 -0.230 0.000 0.302 88 I C -0.949 175.265 176.117 0.161 0.000 1.101 88 I CA -1.103 60.275 61.300 0.131 0.000 1.031 88 I CB 1.624 39.672 38.000 0.081 0.000 1.231 88 I HN 0.117 nan 8.210 nan 0.000 0.427 89 L N 4.615 125.946 121.223 0.181 0.000 2.309 89 L HA 0.652 4.854 4.340 -0.230 0.000 0.282 89 L C -0.685 176.276 176.870 0.152 0.000 1.036 89 L CA -1.016 53.924 54.840 0.166 0.000 0.806 89 L CB 1.847 44.007 42.059 0.168 0.000 1.220 89 L HN 0.397 nan 8.230 nan 0.000 0.429 90 V N 3.779 123.730 119.914 0.061 0.000 2.376 90 V HA 0.296 4.278 4.120 -0.230 0.000 0.287 90 V C 0.085 176.179 176.094 0.001 0.000 1.015 90 V CA -0.474 61.805 62.300 -0.036 0.000 0.834 90 V CB 1.521 33.134 31.823 -0.351 0.000 1.001 90 V HN 0.695 nan 8.190 nan 0.000 0.428 91 M N 5.313 124.986 119.600 0.121 0.000 2.217 91 M HA 0.444 4.786 4.480 -0.230 0.000 0.354 91 M C -0.409 175.969 176.300 0.129 0.000 1.225 91 M CA 0.596 55.987 55.300 0.152 0.000 1.137 91 M CB 0.263 33.035 32.600 0.286 0.000 1.576 91 M HN 0.738 nan 8.290 nan 0.000 0.461 92 C N 2.524 121.918 119.300 0.158 0.000 2.973 92 C HA 0.746 5.068 4.460 -0.230 0.000 0.329 92 C C -0.539 174.554 174.990 0.171 0.000 1.327 92 C CA -0.816 58.313 59.018 0.184 0.000 1.632 92 C CB 2.368 30.252 27.740 0.241 0.000 2.098 92 C HN 0.797 nan 8.230 nan 0.000 0.469 93 D N -0.636 119.872 120.400 0.180 0.000 2.575 93 D HA 0.538 5.039 4.640 -0.230 0.000 0.236 93 D C -1.499 174.774 176.300 -0.044 0.000 1.075 93 D CA -0.055 53.999 54.000 0.090 0.000 0.860 93 D CB 2.007 42.989 40.800 0.303 0.000 1.475 93 D HN 0.601 nan 8.370 nan 0.000 0.474 94 C N 2.809 121.898 119.300 -0.352 0.000 2.319 94 C HA 0.610 4.932 4.460 -0.230 0.000 0.323 94 C C -0.944 173.580 174.990 -0.776 0.000 1.277 94 C CA -0.525 58.261 59.018 -0.387 0.000 1.517 94 C CB -0.713 26.926 27.740 -0.167 0.000 2.206 94 C HN 0.428 nan 8.230 nan 0.000 0.486 95 Y N 0.832 120.900 120.300 -0.387 0.000 2.512 95 Y HA 0.522 4.933 4.550 -0.232 0.000 0.348 95 Y C 0.868 176.600 175.900 -0.280 0.000 0.990 95 Y CA -0.632 57.226 58.100 -0.402 0.000 1.033 95 Y CB 1.478 39.546 38.460 -0.654 0.000 1.259 95 Y HN 0.666 nan 8.280 nan 0.000 0.461 96 T N -1.219 113.291 114.554 -0.073 0.000 2.813 96 T HA 0.160 4.372 4.350 -0.230 0.000 0.297 96 T C -2.023 172.661 174.700 -0.027 0.000 1.036 96 T CA -1.488 60.566 62.100 -0.076 0.000 1.044 96 T CB 1.034 69.859 68.868 -0.070 0.000 0.993 96 T HN 0.391 nan 8.240 nan 0.000 0.535 97 P HA 0.114 nan 4.420 nan 0.000 0.225 97 P C 1.184 178.488 177.300 0.008 0.000 1.148 97 P CA 0.795 63.888 63.100 -0.012 0.000 0.779 97 P CB -0.280 31.402 31.700 -0.031 0.000 0.780 98 A N -0.526 122.294 122.820 -0.001 0.000 2.235 98 A HA 0.362 4.544 4.320 -0.230 0.000 0.208 98 A C 1.751 179.349 177.584 0.022 0.000 1.172 98 A CA 0.882 52.922 52.037 0.005 0.000 0.786 98 A CB -1.416 17.579 19.000 -0.008 0.000 0.804 98 A HN 0.257 nan 8.150 nan 0.000 0.479 99 G N -0.794 108.033 108.800 0.045 0.000 2.143 99 G HA2 -0.205 3.617 3.960 -0.230 0.000 0.249 99 G HA3 -0.205 3.617 3.960 -0.230 0.000 0.249 99 G C -0.196 174.755 174.900 0.083 0.000 0.981 99 G CA 0.245 45.387 45.100 0.069 0.000 0.665 99 G HN 0.509 nan 8.290 nan 0.000 0.528 100 E N 1.376 121.601 120.200 0.041 0.000 2.313 100 E HA 0.316 4.528 4.350 -0.230 0.000 0.276 100 E C -2.246 174.307 176.600 -0.078 0.000 1.031 100 E CA -1.847 54.533 56.400 -0.035 0.000 0.857 100 E CB 1.217 30.873 29.700 -0.072 0.000 1.040 100 E HN 0.259 nan 8.360 nan 0.000 0.408 101 P HA 0.085 nan 4.420 nan 0.000 0.271 101 P C 0.273 177.333 177.300 -0.400 0.000 1.233 101 P CA -0.154 62.558 63.100 -0.647 0.000 0.764 101 P CB 0.117 31.302 31.700 -0.858 0.000 0.825 102 I N 2.215 122.563 120.570 -0.370 0.000 2.892 102 I HA 0.149 4.181 4.170 -0.230 0.000 0.287 102 I C -1.440 174.576 176.117 -0.168 0.000 1.205 102 I CA -1.933 59.235 61.300 -0.219 0.000 1.409 102 I CB -0.508 37.384 38.000 -0.180 0.000 1.367 102 I HN 0.113 nan 8.210 nan 0.000 0.597 103 P HA -0.179 nan 4.420 nan 0.000 0.217 103 P C 1.136 178.408 177.300 -0.047 0.000 1.148 103 P CA 1.818 64.880 63.100 -0.063 0.000 0.834 103 P CB -0.232 31.446 31.700 -0.037 0.000 0.783 104 T N -4.830 109.694 114.554 -0.051 0.000 3.129 104 T HA -0.025 4.187 4.350 -0.230 0.000 0.251 104 T C 0.723 175.398 174.700 -0.042 0.000 1.117 104 T CA -0.209 61.876 62.100 -0.025 0.000 1.034 104 T CB -1.029 67.837 68.868 -0.004 0.000 0.968 104 T HN 0.191 nan 8.240 nan 0.000 0.526 105 N N 1.794 120.433 118.700 -0.102 0.000 2.508 105 N HA 0.059 4.661 4.740 -0.230 0.000 0.253 105 N C 0.839 176.315 175.510 -0.057 0.000 1.145 105 N CA -0.498 52.469 53.050 -0.138 0.000 0.973 105 N CB 0.211 38.505 38.487 -0.321 0.000 1.305 105 N HN -0.008 nan 8.380 nan 0.000 0.506 106 K N 2.024 122.433 120.400 0.015 0.000 2.444 106 K HA -0.045 4.137 4.320 -0.230 0.000 0.193 106 K C 1.504 178.093 176.600 -0.019 0.000 1.024 106 K CA 0.131 56.464 56.287 0.076 0.000 1.077 106 K CB 0.160 32.779 32.500 0.198 0.000 0.833 106 K HN 0.568 nan 8.250 nan 0.000 0.517 107 R N -0.183 120.164 120.500 -0.255 0.000 2.100 107 R HA -0.079 4.123 4.340 -0.230 0.000 0.220 107 R C 1.957 178.159 176.300 -0.163 0.000 1.091 107 R CA 0.665 56.410 56.100 -0.592 0.000 0.986 107 R CB -0.175 29.593 30.300 -0.887 0.000 0.888 107 R HN 0.110 nan 8.270 nan 0.000 0.444 108 Y N 1.273 121.481 120.300 -0.154 0.000 2.053 108 Y HA -0.311 4.100 4.550 -0.232 0.000 0.277 108 Y C 2.366 178.261 175.900 -0.007 0.000 1.159 108 Y CA 2.548 60.628 58.100 -0.034 0.000 1.125 108 Y CB -0.299 38.137 38.460 -0.040 0.000 0.969 108 Y HN 0.087 nan 8.280 nan 0.000 0.492 109 S N 0.473 116.241 115.700 0.113 0.000 2.374 109 S HA -0.284 4.048 4.470 -0.230 0.000 0.227 109 S C 2.149 176.719 174.600 -0.051 0.000 1.037 109 S CA 1.221 59.434 58.200 0.022 0.000 1.024 109 S CB -0.926 62.322 63.200 0.080 0.000 0.861 109 S HN 0.636 nan 8.310 nan 0.000 0.456 110 A N 1.379 124.191 122.820 -0.013 0.000 2.014 110 A HA 0.355 4.537 4.320 -0.230 0.000 0.218 110 A C 2.323 179.958 177.584 0.085 0.000 1.163 110 A CA 1.292 53.340 52.037 0.019 0.000 0.652 110 A CB -0.914 18.192 19.000 0.176 0.000 0.808 110 A HN 0.510 nan 8.150 nan 0.000 0.449 111 A N 0.184 123.025 122.820 0.035 0.000 1.858 111 A HA -0.145 4.037 4.320 -0.230 0.000 0.216 111 A C 2.117 179.704 177.584 0.006 0.000 1.190 111 A CA 1.684 53.758 52.037 0.062 0.000 0.617 111 A CB -0.458 18.522 19.000 -0.033 0.000 0.827 111 A HN 0.350 nan 8.150 nan 0.000 0.443 112 K N -0.366 119.948 120.400 -0.143 0.000 2.059 112 K HA -0.183 3.999 4.320 -0.230 0.000 0.212 112 K C 1.867 178.424 176.600 -0.071 0.000 1.050 112 K CA 1.824 58.029 56.287 -0.137 0.000 0.927 112 K CB -0.569 31.808 32.500 -0.205 0.000 0.714 112 K HN 0.622 nan 8.250 nan 0.000 0.447 113 I N -0.298 120.200 120.570 -0.121 0.000 2.315 113 I HA -0.227 3.805 4.170 -0.230 0.000 0.248 113 I C 1.739 177.758 176.117 -0.162 0.000 1.117 113 I CA 1.052 62.237 61.300 -0.191 0.000 1.404 113 I CB -0.168 37.631 38.000 -0.335 0.000 1.071 113 I HN -0.007 nan 8.210 nan 0.000 0.419 114 F N 0.066 120.058 119.950 0.070 0.000 2.743 114 F HA 0.016 4.405 4.527 -0.231 0.000 0.297 114 F C 2.521 178.365 175.800 0.074 0.000 1.131 114 F CA 0.391 58.451 58.000 0.100 0.000 1.426 114 F CB -0.498 38.575 39.000 0.123 0.000 1.116 114 F HN -0.093 nan 8.300 nan 0.000 0.583 115 S N -0.845 114.965 115.700 0.184 0.000 2.336 115 S HA -0.117 4.215 4.470 -0.230 0.000 0.216 115 S C 1.044 175.695 174.600 0.086 0.000 1.032 115 S CA 0.535 58.802 58.200 0.111 0.000 0.973 115 S CB -0.518 62.714 63.200 0.054 0.000 0.888 115 S HN 0.271 nan 8.310 nan 0.000 0.455 116 S N 2.968 118.702 115.700 0.057 0.000 3.332 116 S HA -0.057 4.275 4.470 -0.230 0.000 0.395 116 S C -1.798 172.843 174.600 0.068 0.000 1.180 116 S CA -0.707 57.522 58.200 0.048 0.000 0.985 116 S CB 0.452 63.669 63.200 0.028 0.000 0.694 116 S HN 0.072 nan 8.310 nan 0.000 0.502 117 P HA -0.075 nan 4.420 nan 0.000 0.219 117 P C 1.367 178.706 177.300 0.064 0.000 1.150 117 P CA 0.879 64.015 63.100 0.060 0.000 0.814 117 P CB -0.007 31.720 31.700 0.044 0.000 0.787 118 E N -0.001 120.235 120.200 0.061 0.000 2.358 118 E HA -0.041 4.171 4.350 -0.230 0.000 0.195 118 E C 1.575 178.226 176.600 0.085 0.000 1.010 118 E CA 0.814 57.252 56.400 0.062 0.000 0.856 118 E CB -1.008 28.724 29.700 0.052 0.000 0.795 118 E HN 0.092 nan 8.360 nan 0.000 0.504 119 V N 1.940 121.917 119.914 0.105 0.000 2.300 119 V HA -0.075 3.907 4.120 -0.230 0.000 0.241 119 V C 2.703 178.906 176.094 0.182 0.000 1.034 119 V CA 1.628 64.020 62.300 0.154 0.000 1.021 119 V CB -0.860 31.054 31.823 0.151 0.000 0.662 119 V HN 0.395 nan 8.190 nan 0.000 0.458 120 A N 0.270 123.194 122.820 0.174 0.000 1.958 120 A HA -0.250 3.932 4.320 -0.230 0.000 0.221 120 A C 2.350 180.004 177.584 0.116 0.000 1.178 120 A CA 2.543 54.679 52.037 0.165 0.000 0.642 120 A CB -0.841 18.240 19.000 0.135 0.000 0.816 120 A HN 0.619 nan 8.150 nan 0.000 0.453 121 A N -1.032 121.840 122.820 0.087 0.000 1.930 121 A HA -0.100 4.082 4.320 -0.230 0.000 0.217 121 A C 1.913 179.520 177.584 0.038 0.000 1.175 121 A CA 1.464 53.534 52.037 0.055 0.000 0.627 121 A CB -0.336 18.691 19.000 0.044 0.000 0.815 121 A HN 0.472 nan 8.150 nan 0.000 0.443 122 E N -0.349 119.884 120.200 0.054 0.000 2.418 122 E HA -0.071 4.141 4.350 -0.230 0.000 0.197 122 E C -0.197 176.399 176.600 -0.006 0.000 1.026 122 E CA 0.225 56.639 56.400 0.024 0.000 0.862 122 E CB -0.163 29.573 29.700 0.060 0.000 0.799 122 E HN 0.648 nan 8.360 nan 0.000 0.518 123 E N 1.111 121.344 120.200 0.054 0.000 2.513 123 E HA -0.162 4.050 4.350 -0.230 0.000 0.156 123 E C -2.433 174.184 176.600 0.029 0.000 1.740 123 E CA -0.224 56.214 56.400 0.063 0.000 0.646 123 E CB -0.238 29.465 29.700 0.006 0.000 1.080 123 E HN 0.103 nan 8.360 nan 0.000 0.345 124 P HA 0.202 nan 4.420 nan 0.000 0.277 124 P C -0.680 176.762 177.300 0.236 0.000 1.240 124 P CA -0.098 63.069 63.100 0.112 0.000 0.798 124 P CB 0.464 32.399 31.700 0.392 0.000 0.979 125 W N 2.071 123.163 121.300 -0.346 0.000 2.683 125 W HA 0.387 4.910 4.660 -0.230 0.000 0.329 125 W C -1.047 175.236 176.519 -0.394 0.000 1.037 125 W CA -0.033 57.161 57.345 -0.251 0.000 1.232 125 W CB 0.939 30.285 29.460 -0.189 0.000 1.390 125 W HN 0.276 nan 8.180 nan 0.000 0.465 126 Y N 1.491 121.888 120.300 0.161 0.000 2.376 126 Y HA 0.686 5.098 4.550 -0.230 0.000 0.340 126 Y C 0.752 176.618 175.900 -0.057 0.000 0.965 126 Y CA -1.450 56.698 58.100 0.081 0.000 1.078 126 Y CB 1.981 40.484 38.460 0.072 0.000 1.193 126 Y HN 0.477 nan 8.280 nan 0.000 0.452 127 G N 3.082 111.906 108.800 0.040 0.000 2.487 127 G HA2 0.567 4.389 3.960 -0.230 0.000 0.314 127 G HA3 0.567 4.389 3.960 -0.230 0.000 0.314 127 G C -1.345 173.539 174.900 -0.026 0.000 1.267 127 G CA -0.659 44.412 45.100 -0.048 0.000 0.937 127 G HN 0.691 nan 8.290 nan 0.000 0.481 128 I N -0.108 120.435 120.570 -0.046 0.000 2.404 128 I HA 0.620 4.652 4.170 -0.230 0.000 0.293 128 I C -0.404 175.623 176.117 -0.151 0.000 0.992 128 I CA -0.909 60.337 61.300 -0.091 0.000 1.149 128 I CB 1.937 39.856 38.000 -0.136 0.000 1.315 128 I HN 0.440 nan 8.210 nan 0.000 0.446 129 E N 5.573 125.677 120.200 -0.160 0.000 2.035 129 E HA 0.244 4.456 4.350 -0.230 0.000 0.271 129 E C -0.957 175.429 176.600 -0.356 0.000 0.953 129 E CA -0.663 55.599 56.400 -0.231 0.000 0.777 129 E CB 0.990 30.598 29.700 -0.154 0.000 1.104 129 E HN 0.548 nan 8.360 nan 0.000 0.408 130 Q N 3.025 122.492 119.800 -0.555 0.000 2.296 130 Q HA 0.080 4.282 4.340 -0.230 0.000 0.263 130 Q C -0.842 174.957 176.000 -0.336 0.000 1.026 130 Q CA 0.411 55.864 55.803 -0.583 0.000 0.912 130 Q CB 0.537 28.628 28.738 -1.079 0.000 1.198 130 Q HN 0.388 nan 8.270 nan 0.000 0.407 131 E N 2.941 123.049 120.200 -0.153 0.000 2.227 131 E HA 0.570 4.782 4.350 -0.230 0.000 0.268 131 E C -1.249 175.442 176.600 0.152 0.000 0.990 131 E CA -0.786 55.571 56.400 -0.071 0.000 0.856 131 E CB 1.210 30.819 29.700 -0.151 0.000 1.159 131 E HN 0.641 nan 8.360 nan 0.000 0.401 132 Y N -2.716 117.583 120.300 -0.001 0.000 2.677 132 Y HA 0.515 4.928 4.550 -0.228 0.000 0.334 132 Y C -1.217 174.643 175.900 -0.065 0.000 1.196 132 Y CA -1.190 56.889 58.100 -0.034 0.000 1.059 132 Y CB 1.075 39.508 38.460 -0.044 0.000 1.315 132 Y HN 0.232 nan 8.280 nan 0.000 0.455 133 T N 3.165 117.676 114.554 -0.071 0.000 2.841 133 T HA 0.599 4.811 4.350 -0.230 0.000 0.283 133 T C -0.734 173.902 174.700 -0.106 0.000 1.000 133 T CA -0.717 61.293 62.100 -0.151 0.000 0.977 133 T CB 1.366 70.093 68.868 -0.235 0.000 0.979 133 T HN 0.630 nan 8.240 nan 0.000 0.446 134 L N 3.434 124.610 121.223 -0.079 0.000 2.307 134 L HA 0.609 4.811 4.340 -0.230 0.000 0.282 134 L C -0.581 176.178 176.870 -0.185 0.000 1.051 134 L CA -0.797 54.004 54.840 -0.065 0.000 0.804 134 L CB 0.822 42.910 42.059 0.050 0.000 1.197 134 L HN 0.382 nan 8.230 nan 0.000 0.431 135 L N 2.758 123.875 121.223 -0.177 0.000 2.370 135 L HA 0.434 4.636 4.340 -0.230 0.000 0.266 135 L C -0.348 176.439 176.870 -0.140 0.000 1.002 135 L CA -0.805 53.909 54.840 -0.210 0.000 0.818 135 L CB 2.163 44.098 42.059 -0.206 0.000 1.325 135 L HN 0.561 nan 8.230 nan 0.000 0.418 136 Q N 2.152 121.879 119.800 -0.121 0.000 2.337 136 Q HA 0.098 4.300 4.340 -0.230 0.000 0.270 136 Q C -0.272 175.690 176.000 -0.063 0.000 1.002 136 Q CA 0.150 55.910 55.803 -0.072 0.000 0.888 136 Q CB 1.086 29.801 28.738 -0.039 0.000 1.222 136 Q HN 0.284 nan 8.270 nan 0.000 0.400 137 K N 2.469 122.834 120.400 -0.059 0.000 2.401 137 K HA -0.124 4.058 4.320 -0.230 0.000 0.278 137 K C -0.390 176.182 176.600 -0.047 0.000 1.018 137 K CA 0.292 56.545 56.287 -0.056 0.000 0.981 137 K CB 0.465 32.932 32.500 -0.055 0.000 0.933 137 K HN 0.675 nan 8.250 nan 0.000 0.477 138 D N 0.405 120.778 120.400 -0.046 0.000 3.507 138 D HA -0.242 4.260 4.640 -0.230 0.000 0.208 138 D C 1.189 177.465 176.300 -0.040 0.000 1.223 138 D CA 2.596 56.571 54.000 -0.042 0.000 2.248 138 D CB -1.222 39.554 40.800 -0.041 0.000 1.247 138 D HN 0.796 nan 8.370 nan 0.000 0.475 139 T N -1.467 113.065 114.554 -0.037 0.000 2.985 139 T HA -0.015 4.197 4.350 -0.230 0.000 0.266 139 T C 0.904 175.605 174.700 0.001 0.000 1.076 139 T CA 1.650 63.728 62.100 -0.036 0.000 1.135 139 T CB -0.094 68.752 68.868 -0.038 0.000 0.890 139 T HN 0.275 nan 8.240 nan 0.000 0.480 140 N N 0.285 118.986 118.700 0.001 0.000 2.747 140 N HA -0.126 4.476 4.740 -0.230 0.000 0.249 140 N C -0.882 174.663 175.510 0.059 0.000 1.107 140 N CA 0.781 53.828 53.050 -0.005 0.000 0.707 140 N CB -1.630 36.849 38.487 -0.013 0.000 1.054 140 N HN 0.776 nan 8.380 nan 0.000 0.555 141 W N 0.459 121.611 121.300 -0.246 0.000 2.551 141 W HA 0.387 4.909 4.660 -0.230 0.000 0.330 141 W C -2.246 174.000 176.519 -0.455 0.000 1.063 141 W CA -2.032 55.107 57.345 -0.344 0.000 1.222 141 W CB 1.397 30.703 29.460 -0.257 0.000 1.349 141 W HN -0.122 nan 8.180 nan 0.000 0.536 142 P HA -0.124 nan 4.420 nan 0.000 0.263 142 P C 0.096 176.946 177.300 -0.750 0.000 1.175 142 P CA 0.610 62.976 63.100 -1.223 0.000 0.761 142 P CB 0.425 30.560 31.700 -2.607 0.000 0.794 143 L N 2.864 123.830 121.223 -0.429 0.000 2.525 143 L HA 0.044 4.246 4.340 -0.230 0.000 0.278 143 L C 1.606 178.286 176.870 -0.316 0.000 1.218 143 L CA 1.365 56.068 54.840 -0.229 0.000 0.878 143 L CB -0.503 41.515 42.059 -0.068 0.000 1.127 143 L HN 0.835 nan 8.230 nan 0.000 0.492 144 G N 2.618 111.167 108.800 -0.419 0.000 2.212 144 G HA2 -0.281 3.541 3.960 -0.230 0.000 0.266 144 G HA3 -0.281 3.541 3.960 -0.230 0.000 0.266 144 G C -0.356 174.173 174.900 -0.619 0.000 0.978 144 G CA -0.009 44.490 45.100 -1.003 0.000 0.632 144 G HN 0.565 nan 8.290 nan 0.000 0.537 145 W N 2.359 123.320 121.300 -0.565 0.000 2.316 145 W HA 0.584 5.107 4.660 -0.229 0.000 0.321 145 W C -1.509 174.953 176.519 -0.095 0.000 1.203 145 W CA -2.441 54.701 57.345 -0.338 0.000 1.214 145 W CB 0.331 29.497 29.460 -0.490 0.000 1.169 145 W HN 0.009 nan 8.180 nan 0.000 0.561 146 P HA 0.223 nan 4.420 nan 0.000 0.278 146 P C -0.428 176.969 177.300 0.161 0.000 1.238 146 P CA -0.254 62.916 63.100 0.118 0.000 0.794 146 P CB 0.966 32.699 31.700 0.055 0.000 0.955 147 I N 0.758 121.333 120.570 0.009 0.000 2.556 147 I HA 0.268 4.300 4.170 -0.230 0.000 0.284 147 I C 1.564 177.473 176.117 -0.348 0.000 1.114 147 I CA 0.480 61.655 61.300 -0.208 0.000 1.418 147 I CB -0.851 37.041 38.000 -0.179 0.000 1.394 147 I HN 0.673 nan 8.210 nan 0.000 0.552 148 G N 3.681 112.029 108.800 -0.753 0.000 2.314 148 G HA2 0.090 3.912 3.960 -0.230 0.000 0.292 148 G HA3 0.090 3.912 3.960 -0.230 0.000 0.292 148 G C 0.176 174.876 174.900 -0.333 0.000 1.059 148 G CA 0.078 44.808 45.100 -0.617 0.000 0.982 148 G HN 1.368 nan 8.290 nan 0.000 0.505 149 G N -1.796 106.831 108.800 -0.287 0.000 2.495 149 G HA2 0.751 4.573 3.960 -0.230 0.000 0.294 149 G HA3 0.751 4.573 3.960 -0.230 0.000 0.294 149 G C -1.159 173.628 174.900 -0.188 0.000 1.397 149 G CA -0.825 44.201 45.100 -0.123 0.000 0.790 149 G HN 0.624 nan 8.290 nan 0.000 0.486 150 F N 0.410 120.449 119.950 0.149 0.000 2.593 150 F HA 0.721 5.110 4.527 -0.230 0.000 0.320 150 F C -1.737 173.914 175.800 -0.249 0.000 1.060 150 F CA -1.578 56.334 58.000 -0.147 0.000 0.940 150 F CB 2.328 41.337 39.000 0.016 0.000 1.268 150 F HN 0.350 nan 8.300 nan 0.000 0.475 151 P HA 0.292 nan 4.420 nan 0.000 0.293 151 P C -0.195 177.174 177.300 0.115 0.000 1.304 151 P CA -0.386 62.619 63.100 -0.159 0.000 0.767 151 P CB 0.355 31.837 31.700 -0.364 0.000 1.247 152 G N 0.346 109.274 108.800 0.213 0.000 2.670 152 G HA2 0.219 4.041 3.960 -0.230 0.000 0.233 152 G HA3 0.219 4.041 3.960 -0.230 0.000 0.233 152 G C -2.346 172.769 174.900 0.359 0.000 1.251 152 G CA -0.428 44.814 45.100 0.236 0.000 0.849 152 G HN 0.367 nan 8.290 nan 0.000 0.588 153 P HA 0.136 nan 4.420 nan 0.000 0.274 153 P C 0.122 177.554 177.300 0.220 0.000 1.237 153 P CA -0.437 62.714 63.100 0.085 0.000 0.793 153 P CB 0.548 32.200 31.700 -0.079 0.000 0.977 154 Q N 0.008 119.914 119.800 0.176 0.000 2.394 154 Q HA 0.246 4.448 4.340 -0.230 0.000 0.303 154 Q C 1.106 177.175 176.000 0.116 0.000 1.117 154 Q CA 1.735 57.728 55.803 0.316 0.000 0.966 154 Q CB -0.136 28.711 28.738 0.183 0.000 1.275 154 Q HN 0.842 nan 8.270 nan 0.000 0.429 155 G N 1.420 110.272 108.800 0.087 0.000 4.241 155 G HA2 -0.151 3.671 3.960 -0.230 0.000 0.193 155 G HA3 -0.151 3.671 3.960 -0.230 0.000 0.193 155 G C -1.725 173.102 174.900 -0.120 0.000 1.789 155 G CA 0.034 45.111 45.100 -0.038 0.000 1.025 155 G HN 0.637 nan 8.290 nan 0.000 0.346 156 P HA 0.229 nan 4.420 nan 0.000 0.245 156 P C 0.752 177.847 177.300 -0.343 0.000 1.212 156 P CA 0.623 63.499 63.100 -0.374 0.000 0.774 156 P CB -0.142 31.268 31.700 -0.485 0.000 0.999 157 Y N -1.290 119.015 120.300 0.009 0.000 2.301 157 Y HA 0.021 4.433 4.550 -0.230 0.000 0.295 157 Y C 1.403 177.249 175.900 -0.090 0.000 1.119 157 Y CA -0.445 57.620 58.100 -0.059 0.000 1.162 157 Y CB -0.947 37.497 38.460 -0.026 0.000 1.046 157 Y HN -0.194 nan 8.280 nan 0.000 0.538 158 Y N 1.297 121.601 120.300 0.008 0.000 2.804 158 Y HA -0.058 4.354 4.550 -0.230 0.000 0.338 158 Y C 0.724 176.580 175.900 -0.073 0.000 1.252 158 Y CA -0.587 57.479 58.100 -0.056 0.000 1.576 158 Y CB -0.235 38.213 38.460 -0.020 0.000 1.223 158 Y HN 0.412 nan 8.280 nan 0.000 0.536 159 C N 3.772 122.735 119.300 -0.562 0.000 4.331 159 C HA -0.214 4.108 4.460 -0.230 0.000 0.293 159 C C 1.318 176.202 174.990 -0.176 0.000 1.436 159 C CA 0.472 59.238 59.018 -0.420 0.000 1.993 159 C CB -2.442 24.980 27.740 -0.529 0.000 1.266 159 C HN 1.258 nan 8.230 nan 0.000 0.795 160 G N -0.343 108.369 108.800 -0.146 0.000 2.580 160 G HA2 0.685 4.507 3.960 -0.230 0.000 0.278 160 G HA3 0.685 4.507 3.960 -0.230 0.000 0.278 160 G C -0.516 174.351 174.900 -0.055 0.000 1.212 160 G CA -0.030 45.018 45.100 -0.087 0.000 0.939 160 G HN 1.195 nan 8.290 nan 0.000 0.513 161 I N -3.234 117.312 120.570 -0.041 0.000 2.802 161 I HA 0.893 4.925 4.170 -0.230 0.000 0.298 161 I C 0.045 176.144 176.117 -0.029 0.000 1.176 161 I CA -0.750 60.542 61.300 -0.014 0.000 1.025 161 I CB 2.280 40.283 38.000 0.005 0.000 1.243 161 I HN 1.378 nan 8.210 nan 0.000 0.424 162 G N 2.495 111.284 108.800 -0.018 0.000 2.428 162 G HA2 0.328 4.150 3.960 -0.230 0.000 0.681 162 G HA3 0.328 4.150 3.960 -0.230 0.000 0.681 162 G C 0.081 174.965 174.900 -0.027 0.000 1.340 162 G CA -0.237 44.854 45.100 -0.015 0.000 0.915 162 G HN 1.396 nan 8.290 nan 0.000 0.645 163 A N -0.201 122.628 122.820 0.015 0.000 2.019 163 A HA 0.125 4.307 4.320 -0.230 0.000 0.219 163 A C 1.938 179.570 177.584 0.079 0.000 1.164 163 A CA 2.410 54.481 52.037 0.057 0.000 0.644 163 A CB -0.377 18.676 19.000 0.088 0.000 0.805 163 A HN 1.138 nan 8.150 nan 0.000 0.449 164 E N 0.071 120.301 120.200 0.050 0.000 2.478 164 E HA 0.032 4.244 4.350 -0.230 0.000 0.194 164 E C 1.312 177.905 176.600 -0.011 0.000 1.045 164 E CA 0.932 57.404 56.400 0.120 0.000 0.868 164 E CB 0.006 29.775 29.700 0.114 0.000 0.885 164 E HN 0.679 nan 8.360 nan 0.000 0.505 165 K N -0.312 119.951 120.400 -0.227 0.000 2.435 165 K HA 0.239 4.421 4.320 -0.230 0.000 0.199 165 K C 0.336 176.617 176.600 -0.532 0.000 1.153 165 K CA 0.139 56.290 56.287 -0.227 0.000 0.974 165 K CB 0.984 33.399 32.500 -0.141 0.000 0.997 165 K HN -0.061 nan 8.250 nan 0.000 0.547 166 S N 1.340 116.634 115.700 -0.678 0.000 2.653 166 S HA 0.434 4.766 4.470 -0.230 0.000 0.272 166 S C -1.397 173.093 174.600 -0.183 0.000 1.221 166 S CA -0.792 57.195 58.200 -0.355 0.000 1.149 166 S CB 0.015 63.195 63.200 -0.034 0.000 1.029 166 S HN 0.064 nan 8.310 nan 0.000 0.481 167 F N 2.528 122.672 119.950 0.324 0.000 2.371 167 F HA 0.583 4.972 4.527 -0.231 0.000 0.363 167 F C 1.384 177.414 175.800 0.383 0.000 1.122 167 F CA -0.699 57.473 58.000 0.287 0.000 1.129 167 F CB 1.108 40.218 39.000 0.183 0.000 1.173 167 F HN 0.741 nan 8.300 nan 0.000 0.489 168 G N 2.571 111.578 108.800 0.345 0.000 2.204 168 G HA2 -0.305 3.517 3.960 -0.230 0.000 0.244 168 G HA3 -0.305 3.517 3.960 -0.230 0.000 0.244 168 G C 1.305 176.100 174.900 -0.175 0.000 1.062 168 G CA 0.239 45.401 45.100 0.104 0.000 0.798 168 G HN 0.704 nan 8.290 nan 0.000 0.496 169 R N -0.216 120.215 120.500 -0.116 0.000 2.096 169 R HA -0.101 4.101 4.340 -0.230 0.000 0.235 169 R C 2.153 178.312 176.300 -0.236 0.000 1.127 169 R CA 1.881 57.793 56.100 -0.313 0.000 0.968 169 R CB -0.278 29.994 30.300 -0.047 0.000 0.861 169 R HN 0.416 nan 8.270 nan 0.000 0.440 170 D N 0.603 120.937 120.400 -0.110 0.000 2.303 170 D HA -0.259 4.243 4.640 -0.230 0.000 0.190 170 D C 1.770 178.009 176.300 -0.101 0.000 1.011 170 D CA 2.094 56.048 54.000 -0.077 0.000 0.860 170 D CB -0.310 40.467 40.800 -0.039 0.000 0.961 170 D HN 0.286 nan 8.370 nan 0.000 0.453 171 I N -0.132 120.358 120.570 -0.133 0.000 2.127 171 I HA -0.265 3.767 4.170 -0.230 0.000 0.241 171 I C 2.493 178.528 176.117 -0.136 0.000 1.075 171 I CA 0.668 61.895 61.300 -0.122 0.000 1.334 171 I CB -0.326 37.596 38.000 -0.130 0.000 1.040 171 I HN -0.053 nan 8.210 nan 0.000 0.405 172 V N 0.770 120.510 119.914 -0.290 0.000 2.233 172 V HA -0.347 3.635 4.120 -0.230 0.000 0.247 172 V C 2.192 178.254 176.094 -0.054 0.000 1.050 172 V CA 2.272 64.414 62.300 -0.264 0.000 1.010 172 V CB -0.672 30.721 31.823 -0.715 0.000 0.637 172 V HN 0.404 nan 8.190 nan 0.000 0.444 173 D N -0.010 120.346 120.400 -0.073 0.000 2.133 173 D HA -0.164 4.338 4.640 -0.230 0.000 0.195 173 D C 2.201 178.524 176.300 0.038 0.000 0.997 173 D CA 1.721 55.741 54.000 0.032 0.000 0.840 173 D CB -0.431 40.366 40.800 -0.005 0.000 0.947 173 D HN 0.429 nan 8.370 nan 0.000 0.452 174 A N 0.424 123.243 122.820 -0.002 0.000 1.873 174 A HA -0.264 3.918 4.320 -0.230 0.000 0.218 174 A C 2.152 179.741 177.584 0.007 0.000 1.193 174 A CA 1.994 54.025 52.037 -0.010 0.000 0.629 174 A CB -1.045 17.949 19.000 -0.010 0.000 0.826 174 A HN 0.453 nan 8.150 nan 0.000 0.447 175 H N -2.350 116.679 119.070 -0.070 0.000 2.353 175 H HA -0.194 4.224 4.556 -0.231 0.000 0.300 175 H C 1.977 177.269 175.328 -0.060 0.000 1.090 175 H CA 1.984 57.967 56.048 -0.109 0.000 1.327 175 H CB -0.417 29.243 29.762 -0.170 0.000 1.383 175 H HN 0.688 nan 8.280 nan 0.000 0.508 176 Y N 1.608 121.819 120.300 -0.147 0.000 2.053 176 Y HA -0.295 4.116 4.550 -0.231 0.000 0.277 176 Y C 2.781 178.568 175.900 -0.188 0.000 1.159 176 Y CA 1.644 59.644 58.100 -0.167 0.000 1.125 176 Y CB 0.067 38.498 38.460 -0.049 0.000 0.969 176 Y HN 0.188 nan 8.280 nan 0.000 0.492 177 K N 0.048 120.431 120.400 -0.028 0.000 2.026 177 K HA -0.216 3.965 4.320 -0.230 0.000 0.208 177 K C 2.290 178.826 176.600 -0.108 0.000 1.048 177 K CA 0.961 57.177 56.287 -0.118 0.000 0.929 177 K CB -0.421 32.004 32.500 -0.125 0.000 0.713 177 K HN 0.403 nan 8.250 nan 0.000 0.439 178 A N 1.494 124.211 122.820 -0.171 0.000 1.869 178 A HA -0.276 3.906 4.320 -0.230 0.000 0.218 178 A C 2.539 180.008 177.584 -0.191 0.000 1.203 178 A CA 2.037 53.924 52.037 -0.250 0.000 0.638 178 A CB -1.284 17.518 19.000 -0.330 0.000 0.831 178 A HN 0.460 nan 8.150 nan 0.000 0.450 179 C N -1.019 118.108 119.300 -0.288 0.000 2.413 179 C HA -0.097 4.225 4.460 -0.230 0.000 0.277 179 C C 2.668 177.604 174.990 -0.090 0.000 1.228 179 C CA 1.081 59.939 59.018 -0.267 0.000 1.731 179 C CB -1.660 25.806 27.740 -0.457 0.000 2.042 179 C HN 0.644 nan 8.230 nan 0.000 0.468 180 L N -0.465 120.736 121.223 -0.037 0.000 2.021 180 L HA -0.262 3.940 4.340 -0.230 0.000 0.215 180 L C 2.501 179.382 176.870 0.019 0.000 1.074 180 L CA 2.346 57.185 54.840 -0.002 0.000 0.760 180 L CB -0.892 41.149 42.059 -0.029 0.000 0.889 180 L HN 0.487 nan 8.230 nan 0.000 0.433 181 Y N 0.490 120.730 120.300 -0.100 0.000 2.145 181 Y HA -0.313 4.097 4.550 -0.233 0.000 0.286 181 Y C 2.497 178.367 175.900 -0.051 0.000 1.145 181 Y CA 1.549 59.598 58.100 -0.084 0.000 1.148 181 Y CB -0.294 38.098 38.460 -0.113 0.000 0.981 181 Y HN 0.119 nan 8.280 nan 0.000 0.507 182 A N 0.093 123.027 122.820 0.190 0.000 1.986 182 A HA -0.031 4.151 4.320 -0.230 0.000 0.220 182 A C 2.060 179.728 177.584 0.139 0.000 1.171 182 A CA 1.930 54.053 52.037 0.143 0.000 0.640 182 A CB -1.597 17.445 19.000 0.070 0.000 0.811 182 A HN 1.254 nan 8.150 nan 0.000 0.451 183 G N -2.166 106.683 108.800 0.080 0.000 2.144 183 G HA2 -0.151 3.670 3.960 -0.230 0.000 0.218 183 G HA3 -0.151 3.670 3.960 -0.230 0.000 0.218 183 G C -0.008 175.011 174.900 0.199 0.000 0.988 183 G CA -0.044 45.119 45.100 0.105 0.000 0.659 183 G HN 0.386 nan 8.290 nan 0.000 0.522 184 I N 1.201 121.848 120.570 0.129 0.000 2.618 184 I HA 0.080 4.112 4.170 -0.230 0.000 0.284 184 I C 0.808 176.946 176.117 0.036 0.000 1.146 184 I CA -0.409 60.923 61.300 0.053 0.000 1.425 184 I CB 0.628 38.548 38.000 -0.134 0.000 1.383 184 I HN 0.162 nan 8.210 nan 0.000 0.562 185 N N 6.962 125.687 118.700 0.042 0.000 2.498 185 N HA 0.133 4.735 4.740 -0.230 0.000 0.277 185 N C -0.555 174.962 175.510 0.012 0.000 1.208 185 N CA 0.076 53.133 53.050 0.011 0.000 1.029 185 N CB -0.107 38.366 38.487 -0.023 0.000 1.403 185 N HN 0.557 nan 8.380 nan 0.000 0.500 186 I N 1.949 122.538 120.570 0.033 0.000 2.353 186 I HA 0.182 4.214 4.170 -0.230 0.000 0.293 186 I C 1.090 177.256 176.117 0.081 0.000 0.992 186 I CA -0.117 61.213 61.300 0.049 0.000 1.268 186 I CB 1.018 39.027 38.000 0.015 0.000 1.387 186 I HN 0.539 nan 8.210 nan 0.000 0.478 187 S N 4.751 120.479 115.700 0.045 0.000 2.511 187 S HA 0.550 4.882 4.470 -0.230 0.000 0.214 187 S C 0.449 175.080 174.600 0.051 0.000 0.997 187 S CA 0.236 58.464 58.200 0.046 0.000 0.908 187 S CB 0.271 63.473 63.200 0.004 0.000 0.803 187 S HN 1.020 nan 8.310 nan 0.000 0.504 188 G N 0.793 109.558 108.800 -0.058 0.000 2.340 188 G HA2 0.425 4.247 3.960 -0.230 0.000 0.300 188 G HA3 0.425 4.247 3.960 -0.230 0.000 0.300 188 G C -1.465 173.298 174.900 -0.229 0.000 1.488 188 G CA -0.513 44.512 45.100 -0.125 0.000 0.878 188 G HN 0.861 nan 8.290 nan 0.000 0.618 189 I N -1.749 118.702 120.570 -0.197 0.000 3.174 189 I HA 0.977 5.009 4.170 -0.230 0.000 0.313 189 I C -0.919 175.227 176.117 0.049 0.000 1.155 189 I CA -1.467 59.798 61.300 -0.059 0.000 0.977 189 I CB 2.843 40.775 38.000 -0.114 0.000 1.248 189 I HN 0.957 nan 8.210 nan 0.000 0.453 190 N N 0.411 119.189 118.700 0.130 0.000 2.815 190 N HA 0.475 5.077 4.740 -0.230 0.000 0.253 190 N C -0.821 174.740 175.510 0.086 0.000 1.202 190 N CA -0.879 52.215 53.050 0.072 0.000 0.925 190 N CB 1.344 39.780 38.487 -0.085 0.000 1.622 190 N HN 0.995 nan 8.380 nan 0.000 0.497 191 G N 0.471 109.179 108.800 -0.153 0.000 2.365 191 G HA2 0.233 4.055 3.960 -0.230 0.000 0.249 191 G HA3 0.233 4.055 3.960 -0.230 0.000 0.249 191 G C -0.220 174.353 174.900 -0.545 0.000 1.288 191 G CA -0.078 44.553 45.100 -0.782 0.000 0.887 191 G HN 0.549 nan 8.290 nan 0.000 0.524 192 E N 0.953 120.849 120.200 -0.508 0.000 2.602 192 E HA 0.173 4.384 4.350 -0.230 0.000 0.255 192 E C 1.750 178.346 176.600 -0.007 0.000 1.268 192 E CA -0.753 55.549 56.400 -0.163 0.000 1.007 192 E CB 1.389 30.999 29.700 -0.150 0.000 1.208 192 E HN 0.119 nan 8.360 nan 0.000 0.584 193 V N 0.580 120.584 119.914 0.150 0.000 2.358 193 V HA -0.133 3.849 4.120 -0.230 0.000 0.246 193 V C 1.556 177.772 176.094 0.203 0.000 1.047 193 V CA 1.270 63.693 62.300 0.205 0.000 1.035 193 V CB -0.237 31.677 31.823 0.151 0.000 0.658 193 V HN 0.528 nan 8.190 nan 0.000 0.452 194 M N 3.140 122.807 119.600 0.111 0.000 2.146 194 M HA 0.302 4.644 4.480 -0.230 0.000 0.357 194 M C -2.489 173.778 176.300 -0.055 0.000 1.261 194 M CA -1.897 53.481 55.300 0.130 0.000 1.106 194 M CB 1.506 34.183 32.600 0.128 0.000 1.612 194 M HN -0.018 nan 8.290 nan 0.000 0.470 195 P HA 0.083 nan 4.420 nan 0.000 0.263 195 P C 0.450 177.807 177.300 0.095 0.000 1.195 195 P CA 1.053 63.942 63.100 -0.352 0.000 0.762 195 P CB 0.432 31.575 31.700 -0.929 0.000 0.799 196 G N 1.773 110.627 108.800 0.091 0.000 2.176 196 G HA2 -0.218 3.604 3.960 -0.230 0.000 0.232 196 G HA3 -0.218 3.604 3.960 -0.230 0.000 0.232 196 G C -0.037 174.806 174.900 -0.094 0.000 0.986 196 G CA -0.103 45.042 45.100 0.076 0.000 0.643 196 G HN 0.688 nan 8.290 nan 0.000 0.522 197 Q N -0.824 118.794 119.800 -0.303 0.000 2.309 197 Q HA 0.668 4.870 4.340 -0.230 0.000 0.264 197 Q C -0.930 174.701 176.000 -0.615 0.000 1.008 197 Q CA -1.037 54.557 55.803 -0.347 0.000 0.853 197 Q CB 1.348 29.938 28.738 -0.247 0.000 1.314 197 Q HN 0.321 nan 8.270 nan 0.000 0.448 198 W N 0.897 121.849 121.300 -0.580 0.000 3.047 198 W HA 0.477 5.000 4.660 -0.229 0.000 0.341 198 W C -0.882 175.281 176.519 -0.594 0.000 1.225 198 W CA -0.541 56.464 57.345 -0.567 0.000 1.150 198 W CB 1.799 30.914 29.460 -0.576 0.000 1.470 198 W HN 0.571 nan 8.180 nan 0.000 0.578 199 E N 1.160 121.403 120.200 0.072 0.000 2.314 199 E HA 0.594 4.806 4.350 -0.230 0.000 0.272 199 E C -1.667 175.088 176.600 0.258 0.000 0.884 199 E CA -0.781 55.660 56.400 0.068 0.000 0.753 199 E CB 1.925 31.613 29.700 -0.020 0.000 1.213 199 E HN 0.277 nan 8.360 nan 0.000 0.432 200 F N 0.382 120.423 119.950 0.152 0.000 2.599 200 F HA 0.607 4.997 4.527 -0.230 0.000 0.311 200 F C -1.382 174.415 175.800 -0.005 0.000 1.076 200 F CA -0.951 57.074 58.000 0.042 0.000 0.937 200 F CB 1.360 40.409 39.000 0.081 0.000 1.282 200 F HN 0.197 nan 8.300 nan 0.000 0.460 201 Q N 1.824 121.698 119.800 0.123 0.000 2.331 201 Q HA 0.572 4.774 4.340 -0.230 0.000 0.267 201 Q C -1.067 175.010 176.000 0.128 0.000 1.006 201 Q CA -0.897 54.924 55.803 0.030 0.000 0.818 201 Q CB 2.337 31.066 28.738 -0.015 0.000 1.276 201 Q HN 0.671 nan 8.270 nan 0.000 0.450 202 V N 3.294 123.272 119.914 0.107 0.000 2.352 202 V HA 0.297 4.279 4.120 -0.230 0.000 0.253 202 V C 0.938 177.026 176.094 -0.009 0.000 1.083 202 V CA -0.104 62.240 62.300 0.074 0.000 0.993 202 V CB -0.091 31.775 31.823 0.072 0.000 1.111 202 V HN 0.889 nan 8.190 nan 0.000 0.490 203 G N 7.276 116.061 108.800 -0.025 0.000 2.794 203 G HA2 0.117 3.939 3.960 -0.230 0.000 0.249 203 G HA3 0.117 3.939 3.960 -0.230 0.000 0.249 203 G C -2.173 172.637 174.900 -0.151 0.000 1.236 203 G CA -0.762 44.290 45.100 -0.081 0.000 0.880 203 G HN 0.582 nan 8.290 nan 0.000 0.586 204 P HA 0.080 nan 4.420 nan 0.000 0.256 204 P C -0.525 176.483 177.300 -0.486 0.000 1.189 204 P CA 0.481 63.331 63.100 -0.416 0.000 0.808 204 P CB 0.543 31.841 31.700 -0.670 0.000 0.793 205 S N 2.142 117.673 115.700 -0.282 0.000 2.513 205 S HA 0.404 4.736 4.470 -0.230 0.000 0.299 205 S C -0.226 174.331 174.600 -0.070 0.000 1.087 205 S CA -0.796 57.291 58.200 -0.189 0.000 1.012 205 S CB 1.805 64.963 63.200 -0.071 0.000 1.044 205 S HN 0.393 nan 8.310 nan 0.000 0.485 206 V N 2.890 122.769 119.914 -0.058 0.000 2.406 206 V HA 0.790 4.772 4.120 -0.230 0.000 0.272 206 V C 0.838 176.911 176.094 -0.035 0.000 1.043 206 V CA 0.847 63.193 62.300 0.077 0.000 0.915 206 V CB -0.114 31.799 31.823 0.150 0.000 0.988 206 V HN 1.250 nan 8.190 nan 0.000 0.466 207 G N 5.518 114.248 108.800 -0.116 0.000 2.651 207 G HA2 -0.388 3.434 3.960 -0.230 0.000 0.315 207 G HA3 -0.388 3.434 3.960 -0.230 0.000 0.315 207 G C 0.628 174.922 174.900 -1.009 0.000 1.258 207 G CA 0.982 45.461 45.100 -1.035 0.000 1.002 207 G HN 1.373 nan 8.290 nan 0.000 0.551 208 I N 2.069 122.205 120.570 -0.722 0.000 2.194 208 I HA -0.158 3.874 4.170 -0.230 0.000 0.246 208 I C 3.148 179.266 176.117 0.001 0.000 1.093 208 I CA 2.932 64.136 61.300 -0.159 0.000 1.355 208 I CB -0.526 37.523 38.000 0.081 0.000 1.046 208 I HN 0.902 nan 8.210 nan 0.000 0.413 209 S N -1.530 114.158 115.700 -0.021 0.000 2.469 209 S HA -0.173 4.159 4.470 -0.230 0.000 0.238 209 S C 2.136 176.771 174.600 0.057 0.000 0.998 209 S CA 1.306 59.543 58.200 0.063 0.000 0.957 209 S CB -0.849 62.374 63.200 0.039 0.000 0.764 209 S HN 0.520 nan 8.310 nan 0.000 0.514 210 S N 1.904 117.594 115.700 -0.017 0.000 2.344 210 S HA 0.032 4.364 4.470 -0.230 0.000 0.217 210 S C 2.178 176.742 174.600 -0.061 0.000 1.033 210 S CA 1.480 59.655 58.200 -0.041 0.000 1.017 210 S CB -1.433 61.716 63.200 -0.086 0.000 0.941 210 S HN 0.736 nan 8.310 nan 0.000 0.430 211 G N 1.253 110.019 108.800 -0.056 0.000 2.556 211 G HA2 -0.305 3.517 3.960 -0.230 0.000 0.220 211 G HA3 -0.305 3.517 3.960 -0.230 0.000 0.220 211 G C 1.156 176.015 174.900 -0.069 0.000 1.156 211 G CA 1.543 46.539 45.100 -0.174 0.000 0.766 211 G HN 0.533 nan 8.290 nan 0.000 0.583 212 D N -0.006 120.559 120.400 0.275 0.000 2.097 212 D HA -0.061 4.441 4.640 -0.230 0.000 0.195 212 D C 2.666 179.099 176.300 0.221 0.000 0.989 212 D CA 1.021 55.238 54.000 0.361 0.000 0.827 212 D CB -0.302 40.728 40.800 0.384 0.000 0.966 212 D HN 0.419 nan 8.370 nan 0.000 0.456 213 Q N -0.130 119.754 119.800 0.141 0.000 2.046 213 Q HA -0.075 4.127 4.340 -0.230 0.000 0.200 213 Q C 2.321 178.282 176.000 -0.066 0.000 0.975 213 Q CA 0.729 56.544 55.803 0.020 0.000 0.836 213 Q CB 0.062 28.835 28.738 0.059 0.000 0.896 213 Q HN 0.102 nan 8.270 nan 0.000 0.428 214 V N -0.463 119.392 119.914 -0.098 0.000 2.332 214 V HA -0.275 3.707 4.120 -0.230 0.000 0.248 214 V C 1.591 177.536 176.094 -0.250 0.000 1.055 214 V CA 1.828 64.017 62.300 -0.184 0.000 1.038 214 V CB -0.603 31.022 31.823 -0.329 0.000 0.651 214 V HN 0.496 nan 8.190 nan 0.000 0.450 215 W N -0.376 120.816 121.300 -0.180 0.000 2.333 215 W HA -0.178 4.346 4.660 -0.227 0.000 0.316 215 W C 2.434 178.909 176.519 -0.073 0.000 1.215 215 W CA 1.547 58.804 57.345 -0.147 0.000 1.278 215 W CB -0.827 28.548 29.460 -0.142 0.000 1.154 215 W HN -0.005 nan 8.180 nan 0.000 0.486 216 V N 0.560 120.537 119.914 0.104 0.000 2.594 216 V HA -0.282 3.700 4.120 -0.230 0.000 0.253 216 V C 2.216 178.291 176.094 -0.032 0.000 1.069 216 V CA 1.736 64.011 62.300 -0.042 0.000 1.082 216 V CB -1.529 30.036 31.823 -0.430 0.000 0.680 216 V HN 0.273 nan 8.190 nan 0.000 0.469 217 A N 0.108 122.886 122.820 -0.069 0.000 1.898 217 A HA -0.185 3.997 4.320 -0.230 0.000 0.216 217 A C 2.403 180.031 177.584 0.074 0.000 1.181 217 A CA 1.577 53.570 52.037 -0.073 0.000 0.620 217 A CB -0.421 18.527 19.000 -0.085 0.000 0.819 217 A HN 0.485 nan 8.150 nan 0.000 0.442 218 R N -2.266 118.290 120.500 0.093 0.000 2.092 218 R HA -0.107 4.095 4.340 -0.230 0.000 0.231 218 R C 2.106 178.501 176.300 0.158 0.000 1.119 218 R CA 1.491 57.649 56.100 0.096 0.000 0.970 218 R CB -0.467 29.783 30.300 -0.083 0.000 0.864 218 R HN 0.709 nan 8.270 nan 0.000 0.440 219 Y N 1.447 121.796 120.300 0.082 0.000 2.128 219 Y HA -0.212 4.203 4.550 -0.226 0.000 0.284 219 Y C 1.946 177.905 175.900 0.098 0.000 1.154 219 Y CA 1.607 59.754 58.100 0.078 0.000 1.149 219 Y CB -0.143 38.358 38.460 0.068 0.000 0.976 219 Y HN -0.071 nan 8.280 nan 0.000 0.505 220 I N -0.521 120.195 120.570 0.243 0.000 2.286 220 I HA -0.278 3.754 4.170 -0.230 0.000 0.248 220 I C 2.308 178.551 176.117 0.210 0.000 1.115 220 I CA 1.136 62.609 61.300 0.288 0.000 1.392 220 I CB -0.465 37.636 38.000 0.169 0.000 1.065 220 I HN 0.329 nan 8.210 nan 0.000 0.418 221 L N 1.122 122.398 121.223 0.088 0.000 1.989 221 L HA -0.259 3.943 4.340 -0.230 0.000 0.211 221 L C 2.483 179.249 176.870 -0.172 0.000 1.071 221 L CA 2.072 56.785 54.840 -0.212 0.000 0.749 221 L CB -0.560 41.184 42.059 -0.526 0.000 0.890 221 L HN 0.198 nan 8.230 nan 0.000 0.431 222 E N -1.216 118.893 120.200 -0.152 0.000 2.106 222 E HA -0.197 4.015 4.350 -0.230 0.000 0.192 222 E C 2.225 178.676 176.600 -0.248 0.000 0.984 222 E CA 0.544 56.833 56.400 -0.186 0.000 0.806 222 E CB 0.001 29.618 29.700 -0.138 0.000 0.750 222 E HN 0.312 nan 8.360 nan 0.000 0.458 223 R N 0.199 120.491 120.500 -0.346 0.000 2.152 223 R HA -0.099 4.103 4.340 -0.230 0.000 0.232 223 R C 2.243 178.355 176.300 -0.312 0.000 1.117 223 R CA 0.869 56.685 56.100 -0.474 0.000 0.981 223 R CB -0.322 29.494 30.300 -0.807 0.000 0.870 223 R HN 0.386 nan 8.270 nan 0.000 0.451 224 I N 0.296 120.802 120.570 -0.107 0.000 2.333 224 I HA -0.212 3.820 4.170 -0.230 0.000 0.246 224 I C 2.498 178.569 176.117 -0.077 0.000 1.106 224 I CA 1.503 62.798 61.300 -0.008 0.000 1.411 224 I CB -0.425 37.625 38.000 0.084 0.000 1.082 224 I HN 0.236 nan 8.210 nan 0.000 0.420 225 T N -1.681 112.805 114.554 -0.114 0.000 2.746 225 T HA -0.264 3.947 4.350 -0.230 0.000 0.267 225 T C 1.733 176.364 174.700 -0.116 0.000 1.039 225 T CA 1.496 63.528 62.100 -0.113 0.000 1.142 225 T CB -0.525 68.264 68.868 -0.133 0.000 0.866 225 T HN 0.371 nan 8.240 nan 0.000 0.444 226 E N 0.836 120.947 120.200 -0.147 0.000 2.108 226 E HA -0.189 4.023 4.350 -0.230 0.000 0.203 226 E C 2.163 178.690 176.600 -0.121 0.000 1.022 226 E CA 1.874 58.186 56.400 -0.148 0.000 0.823 226 E CB -0.360 29.221 29.700 -0.198 0.000 0.744 226 E HN 0.699 nan 8.360 nan 0.000 0.456 227 I N 0.349 120.848 120.570 -0.118 0.000 2.252 227 I HA -0.212 3.819 4.170 -0.230 0.000 0.245 227 I C 2.419 178.500 176.117 -0.060 0.000 1.102 227 I CA 0.968 62.218 61.300 -0.083 0.000 1.385 227 I CB -0.325 37.639 38.000 -0.059 0.000 1.064 227 I HN 0.121 nan 8.210 nan 0.000 0.414 228 A N 0.574 123.359 122.820 -0.058 0.000 2.206 228 A HA 0.229 4.411 4.320 -0.230 0.000 0.211 228 A C 1.766 179.321 177.584 -0.048 0.000 1.158 228 A CA 0.765 52.775 52.037 -0.046 0.000 0.761 228 A CB -0.782 18.192 19.000 -0.043 0.000 0.801 228 A HN 0.579 nan 8.150 nan 0.000 0.473 229 G N -1.026 107.738 108.800 -0.060 0.000 2.295 229 G HA2 -0.111 3.711 3.960 -0.230 0.000 0.287 229 G HA3 -0.111 3.711 3.960 -0.230 0.000 0.287 229 G C -0.110 174.754 174.900 -0.060 0.000 1.055 229 G CA 0.410 45.475 45.100 -0.059 0.000 0.922 229 G HN 0.883 nan 8.290 nan 0.000 0.503 230 V N -0.743 119.129 119.914 -0.071 0.000 2.914 230 V HA 0.712 4.694 4.120 -0.230 0.000 0.314 230 V C 0.376 176.413 176.094 -0.095 0.000 1.084 230 V CA -0.863 61.392 62.300 -0.075 0.000 0.963 230 V CB 2.386 34.172 31.823 -0.062 0.000 1.025 230 V HN 0.348 nan 8.190 nan 0.000 0.432 231 V N 3.575 123.426 119.914 -0.105 0.000 2.547 231 V HA 0.548 4.530 4.120 -0.230 0.000 0.299 231 V C -0.256 175.744 176.094 -0.157 0.000 1.040 231 V CA -0.651 61.573 62.300 -0.127 0.000 0.913 231 V CB 1.807 33.559 31.823 -0.117 0.000 0.992 231 V HN 0.670 nan 8.190 nan 0.000 0.449 232 V N 1.731 121.520 119.914 -0.208 0.000 2.539 232 V HA 0.806 4.788 4.120 -0.230 0.000 0.292 232 V C 0.161 176.025 176.094 -0.383 0.000 1.045 232 V CA -0.404 61.708 62.300 -0.314 0.000 0.945 232 V CB 1.253 32.783 31.823 -0.488 0.000 0.993 232 V HN 0.980 nan 8.190 nan 0.000 0.464 233 T N -0.032 114.282 114.554 -0.401 0.000 2.863 233 T HA 0.670 4.882 4.350 -0.230 0.000 0.285 233 T C -0.303 174.109 174.700 -0.480 0.000 1.009 233 T CA -0.342 61.532 62.100 -0.377 0.000 0.989 233 T CB 1.623 70.378 68.868 -0.188 0.000 1.004 233 T HN 0.372 nan 8.240 nan 0.000 0.455 234 F N 0.096 120.038 119.950 -0.013 0.000 2.641 234 F HA 0.232 4.621 4.527 -0.231 0.000 0.302 234 F C 1.353 177.136 175.800 -0.027 0.000 1.098 234 F CA -0.844 57.145 58.000 -0.019 0.000 1.318 234 F CB 0.374 39.349 39.000 -0.042 0.000 1.035 234 F HN 0.602 nan 8.300 nan 0.000 0.551 235 D N 3.672 124.110 120.400 0.064 0.000 2.434 235 D HA -0.020 4.482 4.640 -0.230 0.000 0.252 235 D C -1.439 174.876 176.300 0.025 0.000 1.185 235 D CA -1.199 52.823 54.000 0.037 0.000 0.886 235 D CB 1.452 42.250 40.800 -0.003 0.000 1.148 235 D HN 0.052 nan 8.370 nan 0.000 0.483 236 P HA -0.123 nan 4.420 nan 0.000 0.219 236 P C 0.113 177.427 177.300 0.023 0.000 1.146 236 P CA 1.136 64.257 63.100 0.035 0.000 0.808 236 P CB 0.316 32.045 31.700 0.047 0.000 0.779 237 K N -0.514 119.896 120.400 0.016 0.000 2.803 237 K HA 0.296 4.477 4.320 -0.230 0.000 0.229 237 K C -2.413 174.182 176.600 -0.008 0.000 1.084 237 K CA -1.458 54.836 56.287 0.012 0.000 1.063 237 K CB 1.139 33.663 32.500 0.040 0.000 1.254 237 K HN -0.232 nan 8.250 nan 0.000 0.551 238 P HA 0.058 nan 4.420 nan 0.000 0.221 238 P C -0.168 177.060 177.300 -0.121 0.000 1.155 238 P CA 0.348 63.382 63.100 -0.109 0.000 0.812 238 P CB 0.354 31.937 31.700 -0.195 0.000 0.801 239 I N 0.718 121.221 120.570 -0.112 0.000 2.406 239 I HA 0.376 4.408 4.170 -0.230 0.000 0.290 239 I C -2.517 173.688 176.117 0.148 0.000 0.999 239 I CA -3.773 57.503 61.300 -0.040 0.000 1.124 239 I CB 1.053 38.920 38.000 -0.222 0.000 1.289 239 I HN -0.219 nan 8.210 nan 0.000 0.441 240 P HA 0.503 nan 4.420 nan 0.000 0.274 240 P C 0.429 177.906 177.300 0.295 0.000 1.246 240 P CA 0.349 63.574 63.100 0.208 0.000 0.795 240 P CB 0.833 32.643 31.700 0.183 0.000 1.006 241 G N 0.971 109.888 108.800 0.194 0.000 2.475 241 G HA2 -0.189 3.633 3.960 -0.230 0.000 0.223 241 G HA3 -0.189 3.633 3.960 -0.230 0.000 0.223 241 G C -0.600 174.316 174.900 0.027 0.000 1.201 241 G CA -0.039 45.138 45.100 0.127 0.000 0.962 241 G HN 0.555 nan 8.290 nan 0.000 0.586 242 D N 1.255 121.518 120.400 -0.228 0.000 3.057 242 D HA 0.488 4.990 4.640 -0.230 0.000 0.246 242 D C -0.728 175.038 176.300 -0.889 0.000 1.238 242 D CA -0.038 53.730 54.000 -0.386 0.000 0.949 242 D CB -0.499 40.039 40.800 -0.436 0.000 1.086 242 D HN 0.418 nan 8.370 nan 0.000 0.487 243 W N 0.354 121.528 121.300 -0.210 0.000 3.022 243 W HA 0.358 4.880 4.660 -0.230 0.000 0.335 243 W C 0.092 176.340 176.519 -0.451 0.000 1.133 243 W CA -1.244 55.980 57.345 -0.202 0.000 1.219 243 W CB 0.654 30.126 29.460 0.021 0.000 1.409 243 W HN -0.222 nan 8.180 nan 0.000 0.507 244 N N 0.933 119.600 118.700 -0.054 0.000 2.407 244 N HA 0.299 4.901 4.740 -0.230 0.000 0.250 244 N C 0.507 175.997 175.510 -0.032 0.000 1.236 244 N CA 0.625 53.623 53.050 -0.088 0.000 0.879 244 N CB 0.611 39.122 38.487 0.040 0.000 1.088 244 N HN 0.630 nan 8.380 nan 0.000 0.450 245 G N -0.421 108.369 108.800 -0.016 0.000 2.543 245 G HA2 0.616 4.438 3.960 -0.230 0.000 0.290 245 G HA3 0.616 4.438 3.960 -0.230 0.000 0.290 245 G C -1.086 173.816 174.900 0.004 0.000 1.310 245 G CA -0.381 44.724 45.100 0.007 0.000 1.025 245 G HN 0.648 nan 8.290 nan 0.000 0.502 246 A N -1.007 121.812 122.820 -0.002 0.000 2.330 246 A HA 0.826 5.008 4.320 -0.230 0.000 0.313 246 A C 0.203 177.776 177.584 -0.018 0.000 1.124 246 A CA 0.071 52.093 52.037 -0.025 0.000 0.774 246 A CB 1.468 20.453 19.000 -0.026 0.000 1.198 246 A HN 1.409 nan 8.150 nan 0.000 0.465 247 G N -0.137 108.619 108.800 -0.074 0.000 2.568 247 G HA2 0.652 4.474 3.960 -0.230 0.000 0.313 247 G HA3 0.652 4.474 3.960 -0.230 0.000 0.313 247 G C -0.226 174.550 174.900 -0.205 0.000 1.227 247 G CA -0.033 45.022 45.100 -0.076 0.000 0.979 247 G HN 1.590 nan 8.290 nan 0.000 0.486 248 A N 0.542 123.269 122.820 -0.155 0.000 3.150 248 A HA 0.488 4.670 4.320 -0.230 0.000 0.328 248 A C 0.145 177.659 177.584 -0.116 0.000 1.104 248 A CA -0.588 51.320 52.037 -0.215 0.000 0.937 248 A CB -0.925 17.924 19.000 -0.251 0.000 1.073 248 A HN 0.764 nan 8.150 nan 0.000 0.497 249 H N 0.823 119.833 119.070 -0.099 0.000 3.167 249 H HA 0.056 4.474 4.556 -0.230 0.000 0.306 249 H C 0.052 175.334 175.328 -0.077 0.000 0.965 249 H CA 0.533 56.546 56.048 -0.059 0.000 1.408 249 H CB 0.412 30.170 29.762 -0.007 0.000 1.406 249 H HN 0.359 nan 8.280 nan 0.000 0.576 250 T N 5.227 119.817 114.554 0.060 0.000 2.743 250 T HA 0.127 4.339 4.350 -0.230 0.000 0.292 250 T C 0.357 175.091 174.700 0.057 0.000 0.972 250 T CA -0.938 61.181 62.100 0.032 0.000 0.967 250 T CB 0.339 69.203 68.868 -0.007 0.000 0.926 250 T HN 0.567 nan 8.240 nan 0.000 0.459 251 N N 2.637 121.359 118.700 0.036 0.000 2.509 251 N HA 0.412 5.014 4.740 -0.230 0.000 0.287 251 N C -1.154 174.360 175.510 0.006 0.000 1.121 251 N CA -0.399 52.636 53.050 -0.025 0.000 0.977 251 N CB 1.854 40.231 38.487 -0.184 0.000 1.167 251 N HN 0.661 nan 8.380 nan 0.000 0.476 252 Y N 0.020 120.134 120.300 -0.310 0.000 2.519 252 Y HA 0.328 4.740 4.550 -0.231 0.000 0.336 252 Y C -1.196 174.560 175.900 -0.241 0.000 1.089 252 Y CA -0.602 57.267 58.100 -0.385 0.000 1.025 252 Y CB 1.509 39.651 38.460 -0.530 0.000 1.318 252 Y HN 0.637 nan 8.280 nan 0.000 0.452 253 S N 2.689 117.953 115.700 -0.727 0.000 2.537 253 S HA 0.712 5.044 4.470 -0.230 0.000 0.271 253 S C -1.158 173.011 174.600 -0.720 0.000 1.148 253 S CA -0.334 57.518 58.200 -0.580 0.000 0.868 253 S CB 1.532 64.648 63.200 -0.141 0.000 1.115 253 S HN 0.932 nan 8.310 nan 0.000 0.461 254 T N -0.352 113.885 114.554 -0.529 0.000 2.950 254 T HA 0.577 4.789 4.350 -0.230 0.000 0.288 254 T C 0.937 175.444 174.700 -0.321 0.000 1.035 254 T CA -0.440 61.440 62.100 -0.366 0.000 1.028 254 T CB 1.430 70.179 68.868 -0.198 0.000 1.109 254 T HN 0.667 nan 8.240 nan 0.000 0.514 255 E N 1.482 121.509 120.200 -0.288 0.000 2.095 255 E HA -0.249 3.963 4.350 -0.230 0.000 0.212 255 E C 2.207 178.698 176.600 -0.181 0.000 1.044 255 E CA 2.684 58.930 56.400 -0.256 0.000 0.857 255 E CB -0.844 28.760 29.700 -0.160 0.000 0.764 255 E HN 0.791 nan 8.360 nan 0.000 0.462 256 S N -0.710 114.919 115.700 -0.119 0.000 2.419 256 S HA -0.146 4.186 4.470 -0.230 0.000 0.233 256 S C 2.087 176.646 174.600 -0.068 0.000 1.016 256 S CA 1.429 59.585 58.200 -0.074 0.000 0.974 256 S CB -0.295 62.881 63.200 -0.040 0.000 0.786 256 S HN 0.258 nan 8.310 nan 0.000 0.492 257 M N 1.385 120.930 119.600 -0.091 0.000 2.349 257 M HA 0.052 4.394 4.480 -0.230 0.000 0.266 257 M C 2.211 178.479 176.300 -0.053 0.000 1.076 257 M CA 0.954 56.224 55.300 -0.050 0.000 1.126 257 M CB -0.149 32.425 32.600 -0.045 0.000 1.392 257 M HN 0.454 nan 8.290 nan 0.000 0.440 258 R N -0.366 120.064 120.500 -0.117 0.000 2.312 258 R HA 0.228 4.430 4.340 -0.230 0.000 0.205 258 R C 0.819 177.068 176.300 -0.084 0.000 0.904 258 R CA -0.010 56.026 56.100 -0.107 0.000 1.052 258 R CB 0.131 30.316 30.300 -0.193 0.000 1.014 258 R HN 0.122 nan 8.270 nan 0.000 0.503 259 K N 1.561 121.913 120.400 -0.081 0.000 2.155 259 K HA 0.064 4.245 4.320 -0.230 0.000 0.237 259 K C -0.318 176.267 176.600 -0.025 0.000 1.040 259 K CA -0.562 55.694 56.287 -0.053 0.000 0.912 259 K CB 0.667 33.134 32.500 -0.055 0.000 1.137 259 K HN -0.209 nan 8.250 nan 0.000 0.498 260 E N -0.098 120.093 120.200 -0.015 0.000 2.452 260 E HA 0.066 4.278 4.350 -0.230 0.000 0.261 260 E C -0.097 176.508 176.600 0.008 0.000 0.987 260 E CA 1.532 57.931 56.400 -0.001 0.000 0.926 260 E CB 0.321 30.020 29.700 -0.000 0.000 0.934 260 E HN 0.668 nan 8.360 nan 0.000 0.452 261 G N 3.176 111.991 108.800 0.025 0.000 2.366 261 G HA2 -0.259 3.563 3.960 -0.230 0.000 0.299 261 G HA3 -0.259 3.563 3.960 -0.230 0.000 0.299 261 G C 0.837 175.763 174.900 0.044 0.000 1.020 261 G CA 0.514 45.640 45.100 0.044 0.000 1.026 261 G HN 0.734 nan 8.290 nan 0.000 0.512 262 G N -0.828 108.003 108.800 0.051 0.000 2.511 262 G HA2 -0.020 3.802 3.960 -0.230 0.000 0.217 262 G HA3 -0.020 3.802 3.960 -0.230 0.000 0.217 262 G C 1.285 176.251 174.900 0.109 0.000 1.133 262 G CA 1.140 46.269 45.100 0.048 0.000 0.792 262 G HN 0.567 nan 8.290 nan 0.000 0.539 263 Y N 1.689 121.973 120.300 -0.026 0.000 2.483 263 Y HA -0.034 4.378 4.550 -0.230 0.000 0.291 263 Y C 2.377 178.252 175.900 -0.042 0.000 1.143 263 Y CA 0.827 58.909 58.100 -0.031 0.000 1.289 263 Y CB 0.168 38.619 38.460 -0.016 0.000 0.983 263 Y HN 0.191 nan 8.280 nan 0.000 0.556 264 E N -0.876 119.303 120.200 -0.034 0.000 2.122 264 E HA -0.066 4.146 4.350 -0.230 0.000 0.190 264 E C 2.399 178.940 176.600 -0.100 0.000 0.977 264 E CA 1.185 57.513 56.400 -0.119 0.000 0.820 264 E CB -0.413 29.249 29.700 -0.063 0.000 0.770 264 E HN 0.377 nan 8.360 nan 0.000 0.462 265 V N 1.366 121.256 119.914 -0.041 0.000 2.515 265 V HA -0.179 3.803 4.120 -0.230 0.000 0.250 265 V C 2.405 178.476 176.094 -0.039 0.000 1.058 265 V CA 1.054 63.338 62.300 -0.026 0.000 1.064 265 V CB -0.539 31.285 31.823 0.002 0.000 0.675 265 V HN 0.137 nan 8.190 nan 0.000 0.461 266 I N 0.068 120.616 120.570 -0.038 0.000 2.113 266 I HA -0.255 3.777 4.170 -0.230 0.000 0.238 266 I C 2.686 178.598 176.117 -0.341 0.000 1.070 266 I CA 1.807 63.048 61.300 -0.099 0.000 1.332 266 I CB -0.410 37.632 38.000 0.071 0.000 1.044 266 I HN 0.234 nan 8.210 nan 0.000 0.402 267 K N 0.810 120.978 120.400 -0.387 0.000 2.074 267 K HA -0.208 3.973 4.320 -0.230 0.000 0.209 267 K C 2.221 178.633 176.600 -0.312 0.000 1.048 267 K CA 1.641 57.644 56.287 -0.473 0.000 0.926 267 K CB -0.330 31.932 32.500 -0.397 0.000 0.713 267 K HN 0.352 nan 8.250 nan 0.000 0.444 268 A N 1.518 124.220 122.820 -0.197 0.000 1.902 268 A HA -0.154 4.028 4.320 -0.230 0.000 0.217 268 A C 2.378 179.909 177.584 -0.088 0.000 1.181 268 A CA 1.946 53.917 52.037 -0.111 0.000 0.623 268 A CB -0.705 18.256 19.000 -0.065 0.000 0.818 268 A HN 0.356 nan 8.150 nan 0.000 0.443 269 A N 0.063 122.824 122.820 -0.099 0.000 1.858 269 A HA -0.086 4.096 4.320 -0.230 0.000 0.216 269 A C 2.113 179.608 177.584 -0.148 0.000 1.190 269 A CA 1.507 53.521 52.037 -0.038 0.000 0.617 269 A CB -0.719 18.323 19.000 0.070 0.000 0.827 269 A HN 0.483 nan 8.150 nan 0.000 0.443 270 I N -0.548 119.780 120.570 -0.403 0.000 2.185 270 I HA -0.310 3.721 4.170 -0.230 0.000 0.246 270 I C 2.580 178.574 176.117 -0.205 0.000 1.088 270 I CA 1.888 62.952 61.300 -0.394 0.000 1.347 270 I CB -0.368 37.180 38.000 -0.754 0.000 1.041 270 I HN 0.347 nan 8.210 nan 0.000 0.415 271 E N 1.502 121.589 120.200 -0.187 0.000 2.058 271 E HA -0.230 3.981 4.350 -0.230 0.000 0.194 271 E C 2.070 178.620 176.600 -0.083 0.000 0.997 271 E CA 1.643 57.979 56.400 -0.106 0.000 0.801 271 E CB -0.085 29.577 29.700 -0.063 0.000 0.746 271 E HN 0.340 nan 8.360 nan 0.000 0.450 272 K N -0.176 120.223 120.400 -0.002 0.000 2.097 272 K HA -0.114 4.068 4.320 -0.230 0.000 0.206 272 K C 2.319 178.900 176.600 -0.032 0.000 1.049 272 K CA 1.219 57.592 56.287 0.143 0.000 0.933 272 K CB -0.257 32.403 32.500 0.266 0.000 0.717 272 K HN 0.196 nan 8.250 nan 0.000 0.442 273 L N 1.202 122.365 121.223 -0.100 0.000 2.093 273 L HA -0.175 4.027 4.340 -0.230 0.000 0.208 273 L C 2.629 179.245 176.870 -0.423 0.000 1.085 273 L CA 1.153 55.900 54.840 -0.156 0.000 0.755 273 L CB -0.311 41.821 42.059 0.122 0.000 0.904 273 L HN 0.193 nan 8.230 nan 0.000 0.435 274 K N 0.636 120.562 120.400 -0.790 0.000 2.103 274 K HA -0.185 3.997 4.320 -0.230 0.000 0.207 274 K C 2.053 178.339 176.600 -0.524 0.000 1.048 274 K CA 1.277 56.804 56.287 -1.267 0.000 0.930 274 K CB -0.043 31.846 32.500 -1.019 0.000 0.716 274 K HN 0.268 nan 8.250 nan 0.000 0.444 275 L N 0.064 121.111 121.223 -0.293 0.000 2.217 275 L HA -0.088 4.114 4.340 -0.230 0.000 0.211 275 L C 1.872 178.619 176.870 -0.206 0.000 1.107 275 L CA 0.982 55.739 54.840 -0.139 0.000 0.783 275 L CB -0.152 41.953 42.059 0.077 0.000 0.919 275 L HN 0.093 nan 8.230 nan 0.000 0.442 276 R N -1.591 118.693 120.500 -0.361 0.000 2.468 276 R HA 0.054 4.256 4.340 -0.230 0.000 0.280 276 R C 1.642 177.721 176.300 -0.368 0.000 0.963 276 R CA -0.166 55.656 56.100 -0.463 0.000 1.083 276 R CB -0.106 29.713 30.300 -0.801 0.000 1.200 276 R HN 0.318 nan 8.270 nan 0.000 0.541 277 H N 2.239 121.133 119.070 -0.294 0.000 2.289 277 H HA -0.217 4.202 4.556 -0.230 0.000 0.294 277 H C 1.566 176.845 175.328 -0.081 0.000 1.095 277 H CA 2.049 58.040 56.048 -0.095 0.000 1.256 277 H CB 0.444 30.246 29.762 0.068 0.000 1.359 277 H HN -0.053 nan 8.280 nan 0.000 0.487 278 K N 0.592 121.039 120.400 0.079 0.000 2.052 278 K HA -0.181 4.001 4.320 -0.230 0.000 0.215 278 K C 2.236 178.789 176.600 -0.078 0.000 1.053 278 K CA 2.381 58.684 56.287 0.026 0.000 0.934 278 K CB -0.168 32.347 32.500 0.025 0.000 0.717 278 K HN 0.627 nan 8.250 nan 0.000 0.450 279 E N -1.567 118.565 120.200 -0.113 0.000 2.442 279 E HA -0.114 4.098 4.350 -0.230 0.000 0.195 279 E C 1.694 178.254 176.600 -0.068 0.000 1.030 279 E CA 0.808 57.153 56.400 -0.092 0.000 0.869 279 E CB -0.250 29.389 29.700 -0.101 0.000 0.857 279 E HN 0.577 nan 8.360 nan 0.000 0.505 280 H N 0.782 119.638 119.070 -0.356 0.000 2.317 280 H HA 0.061 4.479 4.556 -0.230 0.000 0.304 280 H C 2.173 177.011 175.328 -0.816 0.000 1.067 280 H CA 0.615 56.287 56.048 -0.627 0.000 1.352 280 H CB 0.348 29.668 29.762 -0.737 0.000 1.398 280 H HN 0.031 nan 8.280 nan 0.000 0.510 281 I N 1.322 121.579 120.570 -0.522 0.000 2.185 281 I HA -0.297 3.735 4.170 -0.230 0.000 0.246 281 I C 2.695 178.739 176.117 -0.120 0.000 1.088 281 I CA 1.236 62.346 61.300 -0.317 0.000 1.347 281 I CB -1.195 36.644 38.000 -0.267 0.000 1.041 281 I HN 0.256 nan 8.210 nan 0.000 0.415 282 A N 0.175 122.936 122.820 -0.100 0.000 2.076 282 A HA -0.010 4.172 4.320 -0.230 0.000 0.220 282 A C 2.262 179.851 177.584 0.009 0.000 1.160 282 A CA 1.900 53.920 52.037 -0.028 0.000 0.653 282 A CB -0.412 18.574 19.000 -0.024 0.000 0.801 282 A HN 0.484 nan 8.150 nan 0.000 0.455 283 A N -2.915 119.912 122.820 0.012 0.000 2.419 283 A HA 0.348 4.530 4.320 -0.230 0.000 0.233 283 A C 1.177 178.895 177.584 0.224 0.000 1.217 283 A CA -0.264 51.827 52.037 0.091 0.000 0.944 283 A CB -0.214 18.827 19.000 0.069 0.000 1.025 283 A HN 0.530 nan 8.150 nan 0.000 0.524 284 Y N 1.202 121.479 120.300 -0.040 0.000 2.506 284 Y HA 0.279 4.691 4.550 -0.230 0.000 0.335 284 Y C 1.323 177.210 175.900 -0.022 0.000 1.218 284 Y CA 0.176 58.251 58.100 -0.042 0.000 1.260 284 Y CB -0.221 38.217 38.460 -0.037 0.000 1.085 284 Y HN 0.489 nan 8.280 nan 0.000 0.495 285 G N 1.764 110.640 108.800 0.127 0.000 2.788 285 G HA2 -0.184 3.638 3.960 -0.230 0.000 0.686 285 G HA3 -0.184 3.638 3.960 -0.230 0.000 0.686 285 G C -0.798 174.146 174.900 0.073 0.000 1.147 285 G CA -0.822 44.321 45.100 0.072 0.000 0.755 285 G HN 0.364 nan 8.290 nan 0.000 0.634 286 E N 0.883 121.121 120.200 0.063 0.000 2.343 286 E HA 0.591 4.803 4.350 -0.230 0.000 0.269 286 E C 1.181 177.814 176.600 0.056 0.000 1.047 286 E CA -0.200 56.235 56.400 0.058 0.000 0.874 286 E CB 1.526 31.258 29.700 0.053 0.000 1.033 286 E HN 2.428 nan 8.360 nan 0.000 0.409 287 G N 2.828 111.661 108.800 0.054 0.000 2.195 287 G HA2 -0.386 3.435 3.960 -0.230 0.000 0.246 287 G HA3 -0.386 3.435 3.960 -0.230 0.000 0.246 287 G C 0.793 175.728 174.900 0.059 0.000 0.984 287 G CA 0.380 45.512 45.100 0.053 0.000 0.633 287 G HN 0.741 nan 8.290 nan 0.000 0.525 288 N N 0.530 119.269 118.700 0.066 0.000 2.272 288 N HA -0.094 4.508 4.740 -0.230 0.000 0.185 288 N C 1.961 177.517 175.510 0.078 0.000 1.014 288 N CA 1.559 54.655 53.050 0.076 0.000 0.870 288 N CB -0.060 38.482 38.487 0.092 0.000 0.975 288 N HN 0.668 nan 8.380 nan 0.000 0.433 289 E N 0.442 120.684 120.200 0.070 0.000 2.160 289 E HA -0.169 4.043 4.350 -0.230 0.000 0.195 289 E C 1.570 178.213 176.600 0.071 0.000 0.991 289 E CA 0.940 57.382 56.400 0.070 0.000 0.810 289 E CB -0.066 29.671 29.700 0.061 0.000 0.742 289 E HN 0.377 nan 8.360 nan 0.000 0.466 290 R N 0.250 120.791 120.500 0.069 0.000 2.193 290 R HA 0.084 4.286 4.340 -0.230 0.000 0.213 290 R C 2.269 178.617 176.300 0.080 0.000 1.055 290 R CA 0.887 57.029 56.100 0.071 0.000 0.995 290 R CB -0.078 30.260 30.300 0.063 0.000 0.893 290 R HN 0.113 nan 8.270 nan 0.000 0.459 291 R N 1.038 121.587 120.500 0.082 0.000 2.051 291 R HA 0.092 4.294 4.340 -0.230 0.000 0.218 291 R C 0.367 176.732 176.300 0.109 0.000 1.188 291 R CA 0.360 56.514 56.100 0.091 0.000 0.992 291 R CB 0.029 30.379 30.300 0.084 0.000 0.883 291 R HN 0.019 nan 8.270 nan 0.000 0.444 292 L N 2.957 124.242 121.223 0.104 0.000 2.536 292 L HA 0.108 4.310 4.340 -0.230 0.000 0.282 292 L C 0.494 177.421 176.870 0.094 0.000 1.174 292 L CA -0.015 54.889 54.840 0.106 0.000 0.989 292 L CB 1.024 43.152 42.059 0.114 0.000 1.311 292 L HN 0.485 nan 8.230 nan 0.000 0.455 293 T N -3.183 111.425 114.554 0.091 0.000 3.043 293 T HA 0.280 4.492 4.350 -0.230 0.000 0.272 293 T C 1.337 176.062 174.700 0.041 0.000 0.990 293 T CA 0.316 62.459 62.100 0.071 0.000 0.897 293 T CB 0.976 69.896 68.868 0.087 0.000 1.111 293 T HN 0.672 nan 8.240 nan 0.000 0.529 294 G N 1.740 110.563 108.800 0.038 0.000 2.284 294 G HA2 -0.263 3.559 3.960 -0.230 0.000 0.247 294 G HA3 -0.263 3.559 3.960 -0.230 0.000 0.247 294 G C 0.277 175.160 174.900 -0.027 0.000 1.012 294 G CA 0.046 45.149 45.100 0.006 0.000 0.618 294 G HN 0.709 nan 8.290 nan 0.000 0.521 295 R N -0.565 119.904 120.500 -0.051 0.000 2.553 295 R HA 0.598 4.800 4.340 -0.230 0.000 0.263 295 R C 0.856 177.094 176.300 -0.104 0.000 1.066 295 R CA -0.363 55.629 56.100 -0.180 0.000 1.135 295 R CB 0.238 30.321 30.300 -0.361 0.000 1.148 295 R HN 0.412 nan 8.270 nan 0.000 0.558 296 H N 0.991 120.058 119.070 -0.004 0.000 2.826 296 H HA -0.149 4.269 4.556 -0.230 0.000 0.306 296 H C -0.740 174.602 175.328 0.023 0.000 1.235 296 H CA 0.994 57.047 56.048 0.009 0.000 1.150 296 H CB -1.674 28.105 29.762 0.028 0.000 1.409 296 H HN 0.853 nan 8.280 nan 0.000 0.420 297 E N -1.168 119.073 120.200 0.069 0.000 2.320 297 E HA -0.188 4.024 4.350 -0.230 0.000 0.234 297 E C 0.170 176.816 176.600 0.077 0.000 1.183 297 E CA 1.042 57.475 56.400 0.055 0.000 0.713 297 E CB -1.118 28.619 29.700 0.061 0.000 1.226 297 E HN 0.774 nan 8.360 nan 0.000 0.382 298 T N -3.358 111.237 114.554 0.069 0.000 2.901 298 T HA 0.802 5.014 4.350 -0.230 0.000 0.293 298 T C -0.224 174.500 174.700 0.039 0.000 1.084 298 T CA -0.523 61.619 62.100 0.070 0.000 1.008 298 T CB 2.287 71.218 68.868 0.106 0.000 1.170 298 T HN 0.368 nan 8.240 nan 0.000 0.509 299 A N 0.916 123.761 122.820 0.041 0.000 2.312 299 A HA 0.646 4.828 4.320 -0.230 0.000 0.326 299 A C -0.091 177.529 177.584 0.059 0.000 1.172 299 A CA -0.674 51.379 52.037 0.027 0.000 0.821 299 A CB 0.486 19.486 19.000 -0.000 0.000 1.166 299 A HN 1.001 nan 8.150 nan 0.000 0.493 300 D N 1.194 121.622 120.400 0.046 0.000 2.525 300 D HA 0.034 4.535 4.640 -0.230 0.000 0.235 300 D C 1.231 177.597 176.300 0.110 0.000 1.137 300 D CA 0.367 54.405 54.000 0.064 0.000 0.868 300 D CB 0.231 41.055 40.800 0.040 0.000 1.180 300 D HN 0.376 nan 8.370 nan 0.000 0.465 301 I N 2.086 122.732 120.570 0.127 0.000 2.335 301 I HA -0.263 3.769 4.170 -0.230 0.000 0.251 301 I C 1.753 178.027 176.117 0.262 0.000 1.129 301 I CA 0.931 62.340 61.300 0.182 0.000 1.402 301 I CB -0.480 37.599 38.000 0.132 0.000 1.069 301 I HN 0.380 nan 8.210 nan 0.000 0.424 302 N N 0.515 119.306 118.700 0.153 0.000 2.333 302 N HA -0.014 4.588 4.740 -0.230 0.000 0.178 302 N C 1.032 176.555 175.510 0.022 0.000 1.018 302 N CA 1.246 54.364 53.050 0.114 0.000 0.882 302 N CB -0.152 38.377 38.487 0.069 0.000 0.984 302 N HN 0.522 nan 8.380 nan 0.000 0.434 303 T N -1.602 112.951 114.554 -0.002 0.000 2.922 303 T HA 0.436 4.648 4.350 -0.230 0.000 0.285 303 T C -0.418 174.185 174.700 -0.162 0.000 1.005 303 T CA -0.761 61.300 62.100 -0.064 0.000 1.061 303 T CB 1.439 70.296 68.868 -0.018 0.000 1.007 303 T HN 0.018 nan 8.240 nan 0.000 0.502 304 F N 2.289 122.036 119.950 -0.339 0.000 2.469 304 F HA 0.617 5.006 4.527 -0.230 0.000 0.332 304 F C -0.017 175.767 175.800 -0.026 0.000 1.103 304 F CA -0.199 57.665 58.000 -0.226 0.000 0.979 304 F CB 1.518 40.358 39.000 -0.268 0.000 1.137 304 F HN 1.016 nan 8.300 nan 0.000 0.463 305 S N 5.343 120.801 115.700 -0.405 0.000 2.638 305 S HA 0.714 5.046 4.470 -0.230 0.000 0.274 305 S C -1.639 172.860 174.600 -0.168 0.000 1.157 305 S CA -0.832 57.278 58.200 -0.150 0.000 0.826 305 S CB 2.185 65.321 63.200 -0.107 0.000 1.139 305 S HN 0.994 nan 8.310 nan 0.000 0.474 306 W N 0.049 121.284 121.300 -0.109 0.000 3.479 306 W HA 0.720 5.242 4.660 -0.230 0.000 0.304 306 W C -0.873 175.645 176.519 -0.002 0.000 1.243 306 W CA -0.828 56.482 57.345 -0.059 0.000 1.202 306 W CB 0.925 30.392 29.460 0.013 0.000 1.346 306 W HN 1.139 nan 8.180 nan 0.000 0.539 307 G N 0.519 109.403 108.800 0.140 0.000 3.022 307 G HA2 0.545 4.367 3.960 -0.230 0.000 0.284 307 G HA3 0.545 4.367 3.960 -0.230 0.000 0.284 307 G C -0.960 174.071 174.900 0.218 0.000 1.375 307 G CA -0.372 44.725 45.100 -0.004 0.000 0.902 307 G HN 0.377 nan 8.290 nan 0.000 0.538 308 V N 0.405 120.396 119.914 0.129 0.000 2.423 308 V HA 0.277 4.259 4.120 -0.230 0.000 0.233 308 V C 2.590 178.745 176.094 0.103 0.000 1.067 308 V CA 1.707 64.104 62.300 0.162 0.000 1.073 308 V CB -0.175 31.730 31.823 0.137 0.000 0.715 308 V HN 0.838 nan 8.190 nan 0.000 0.485 309 A N 0.634 123.489 122.820 0.058 0.000 2.476 309 A HA 0.219 4.401 4.320 -0.230 0.000 0.263 309 A C 0.567 178.170 177.584 0.031 0.000 1.342 309 A CA 0.031 52.094 52.037 0.043 0.000 0.926 309 A CB -0.925 18.091 19.000 0.025 0.000 1.019 309 A HN 0.486 nan 8.150 nan 0.000 0.515 310 N N 0.394 119.116 118.700 0.037 0.000 2.437 310 N HA 0.231 4.833 4.740 -0.230 0.000 0.243 310 N C 0.786 176.303 175.510 0.013 0.000 1.041 310 N CA -0.200 52.858 53.050 0.013 0.000 0.940 310 N CB 0.452 38.937 38.487 -0.004 0.000 1.133 310 N HN 0.284 nan 8.380 nan 0.000 0.506 311 R N 1.828 122.327 120.500 -0.001 0.000 2.275 311 R HA 0.102 4.304 4.340 -0.230 0.000 0.199 311 R C 1.528 177.820 176.300 -0.012 0.000 0.989 311 R CA 0.604 56.700 56.100 -0.007 0.000 1.016 311 R CB 0.243 30.542 30.300 -0.003 0.000 0.918 311 R HN 0.593 nan 8.270 nan 0.000 0.473 312 G N 0.433 109.222 108.800 -0.018 0.000 2.679 312 G HA2 0.013 3.835 3.960 -0.230 0.000 0.212 312 G HA3 0.013 3.835 3.960 -0.230 0.000 0.212 312 G C 0.396 175.280 174.900 -0.027 0.000 1.137 312 G CA 0.359 45.445 45.100 -0.023 0.000 0.787 312 G HN 0.308 nan 8.290 nan 0.000 0.534 313 A N -0.413 122.391 122.820 -0.027 0.000 2.252 313 A HA 0.663 4.845 4.320 -0.230 0.000 0.305 313 A C 1.524 179.075 177.584 -0.055 0.000 1.097 313 A CA 0.173 52.186 52.037 -0.040 0.000 0.849 313 A CB 0.950 19.945 19.000 -0.007 0.000 1.142 313 A HN 0.086 nan 8.150 nan 0.000 0.499 314 S N -1.187 114.433 115.700 -0.133 0.000 2.395 314 S HA 0.109 4.441 4.470 -0.230 0.000 0.225 314 S C 0.497 175.043 174.600 -0.091 0.000 1.027 314 S CA 0.809 58.909 58.200 -0.166 0.000 0.965 314 S CB -0.041 62.900 63.200 -0.432 0.000 0.812 314 S HN 0.500 nan 8.310 nan 0.000 0.482 315 V N 1.174 121.053 119.914 -0.059 0.000 2.823 315 V HA 0.553 4.534 4.120 -0.230 0.000 0.312 315 V C -0.359 175.859 176.094 0.206 0.000 1.072 315 V CA -0.999 61.387 62.300 0.143 0.000 0.937 315 V CB 2.077 34.029 31.823 0.214 0.000 1.013 315 V HN 0.211 nan 8.190 nan 0.000 0.430 316 R N 2.427 123.067 120.500 0.233 0.000 2.628 316 R HA 0.811 5.013 4.340 -0.230 0.000 0.288 316 R C -2.211 174.250 176.300 0.269 0.000 0.980 316 R CA -0.444 55.790 56.100 0.223 0.000 0.891 316 R CB 2.249 32.625 30.300 0.127 0.000 1.188 316 R HN 0.492 nan 8.270 nan 0.000 0.450 317 V N 3.761 123.827 119.914 0.254 0.000 2.376 317 V HA 0.407 4.389 4.120 -0.230 0.000 0.287 317 V C 0.756 176.899 176.094 0.082 0.000 1.015 317 V CA -0.677 61.738 62.300 0.191 0.000 0.834 317 V CB 1.316 33.282 31.823 0.239 0.000 1.001 317 V HN 0.994 nan 8.190 nan 0.000 0.428 318 G N 3.848 112.644 108.800 -0.006 0.000 2.460 318 G HA2 0.012 3.834 3.960 -0.230 0.000 0.230 318 G HA3 0.012 3.834 3.960 -0.230 0.000 0.230 318 G C 1.021 175.885 174.900 -0.059 0.000 1.248 318 G CA -0.200 44.879 45.100 -0.036 0.000 0.863 318 G HN 0.629 nan 8.290 nan 0.000 0.549 319 R N 0.669 121.155 120.500 -0.024 0.000 2.113 319 R HA -0.142 4.060 4.340 -0.230 0.000 0.244 319 R C 2.286 178.542 176.300 -0.073 0.000 1.142 319 R CA 1.771 57.851 56.100 -0.033 0.000 0.953 319 R CB -0.651 29.645 30.300 -0.007 0.000 0.860 319 R HN 0.878 nan 8.270 nan 0.000 0.438 320 E N -0.252 119.904 120.200 -0.073 0.000 2.051 320 E HA -0.153 4.059 4.350 -0.230 0.000 0.192 320 E C 1.645 178.158 176.600 -0.145 0.000 0.991 320 E CA 1.869 58.219 56.400 -0.083 0.000 0.799 320 E CB 0.001 29.672 29.700 -0.048 0.000 0.748 320 E HN 0.417 nan 8.360 nan 0.000 0.449 321 T N -1.198 113.222 114.554 -0.223 0.000 3.085 321 T HA -0.070 4.142 4.350 -0.230 0.000 0.263 321 T C 1.629 176.088 174.700 -0.402 0.000 1.127 321 T CA 1.045 62.974 62.100 -0.284 0.000 1.103 321 T CB 0.120 68.767 68.868 -0.368 0.000 0.921 321 T HN 0.189 nan 8.240 nan 0.000 0.510 322 E N 0.673 120.618 120.200 -0.424 0.000 2.028 322 E HA -0.174 4.038 4.350 -0.230 0.000 0.190 322 E C 2.279 178.656 176.600 -0.372 0.000 0.984 322 E CA 0.779 56.795 56.400 -0.640 0.000 0.800 322 E CB -0.313 29.189 29.700 -0.329 0.000 0.758 322 E HN 0.661 nan 8.360 nan 0.000 0.448 323 Q N 0.154 119.839 119.800 -0.192 0.000 2.291 323 Q HA -0.111 4.091 4.340 -0.230 0.000 0.206 323 Q C 1.025 176.973 176.000 -0.087 0.000 0.976 323 Q CA 1.145 56.889 55.803 -0.099 0.000 0.875 323 Q CB -0.034 28.666 28.738 -0.063 0.000 0.927 323 Q HN 0.353 nan 8.270 nan 0.000 0.450 324 N N -1.441 117.187 118.700 -0.120 0.000 2.280 324 N HA 0.076 4.677 4.740 -0.230 0.000 0.192 324 N C 0.639 176.107 175.510 -0.070 0.000 1.109 324 N CA 0.280 53.283 53.050 -0.079 0.000 0.855 324 N CB 0.652 39.097 38.487 -0.069 0.000 0.974 324 N HN 0.329 nan 8.380 nan 0.000 0.482 325 G N 2.164 110.899 108.800 -0.109 0.000 2.200 325 G HA2 -0.345 3.477 3.960 -0.230 0.000 0.268 325 G HA3 -0.345 3.477 3.960 -0.230 0.000 0.268 325 G C -0.094 174.814 174.900 0.014 0.000 0.986 325 G CA 1.268 46.357 45.100 -0.018 0.000 0.677 325 G HN 0.525 nan 8.290 nan 0.000 0.532 326 K N -2.082 118.285 120.400 -0.055 0.000 2.542 326 K HA 0.766 4.948 4.320 -0.230 0.000 0.259 326 K C 0.174 176.731 176.600 -0.070 0.000 0.932 326 K CA -0.573 55.697 56.287 -0.028 0.000 0.820 326 K CB 1.874 34.364 32.500 -0.016 0.000 1.345 326 K HN 1.241 nan 8.250 nan 0.000 0.432 327 G N 1.116 109.889 108.800 -0.045 0.000 2.593 327 G HA2 0.275 4.097 3.960 -0.230 0.000 0.103 327 G HA3 0.275 4.097 3.960 -0.230 0.000 0.103 327 G C -1.990 172.933 174.900 0.039 0.000 1.103 327 G CA -0.113 44.946 45.100 -0.068 0.000 1.109 327 G HN 0.785 nan 8.290 nan 0.000 0.516 328 Y N -0.477 119.865 120.300 0.070 0.000 2.638 328 Y HA 0.867 5.279 4.550 -0.229 0.000 0.339 328 Y C -0.669 175.347 175.900 0.194 0.000 1.084 328 Y CA -2.300 55.843 58.100 0.072 0.000 1.068 328 Y CB 1.152 39.620 38.460 0.014 0.000 1.294 328 Y HN 0.943 nan 8.280 nan 0.000 0.480 329 F N -1.022 119.127 119.950 0.331 0.000 2.598 329 F HA 0.732 5.121 4.527 -0.229 0.000 0.327 329 F C -0.781 175.236 175.800 0.363 0.000 1.057 329 F CA -1.314 56.851 58.000 0.275 0.000 0.957 329 F CB 2.148 41.250 39.000 0.170 0.000 1.278 329 F HN 0.668 nan 8.300 nan 0.000 0.484 330 E N 1.733 122.168 120.200 0.391 0.000 2.141 330 E HA 0.120 4.332 4.350 -0.230 0.000 0.259 330 E C -1.663 175.090 176.600 0.255 0.000 0.883 330 E CA -0.671 55.871 56.400 0.236 0.000 0.744 330 E CB 0.923 30.750 29.700 0.212 0.000 1.150 330 E HN 0.710 nan 8.360 nan 0.000 0.420 331 D N 4.245 124.777 120.400 0.220 0.000 2.352 331 D HA 0.059 4.561 4.640 -0.230 0.000 0.245 331 D C 0.529 176.900 176.300 0.118 0.000 1.224 331 D CA -0.033 54.117 54.000 0.250 0.000 0.879 331 D CB 0.557 41.540 40.800 0.306 0.000 1.057 331 D HN 0.457 nan 8.370 nan 0.000 0.491 332 R N 2.965 123.489 120.500 0.040 0.000 2.310 332 R HA 0.139 4.341 4.340 -0.230 0.000 0.202 332 R C 1.567 177.919 176.300 0.087 0.000 0.933 332 R CA 0.042 56.071 56.100 -0.117 0.000 1.054 332 R CB 0.488 30.606 30.300 -0.303 0.000 0.985 332 R HN 0.312 nan 8.270 nan 0.000 0.489 333 R N 0.857 121.461 120.500 0.173 0.000 2.093 333 R HA 0.024 4.226 4.340 -0.230 0.000 0.224 333 R C -1.613 174.830 176.300 0.238 0.000 1.101 333 R CA 0.277 56.538 56.100 0.268 0.000 0.979 333 R CB -1.112 29.442 30.300 0.422 0.000 0.877 333 R HN 0.142 nan 8.270 nan 0.000 0.441 334 P HA 0.046 nan 4.420 nan 0.000 0.271 334 P C -0.883 176.377 177.300 -0.068 0.000 1.220 334 P CA 0.206 63.140 63.100 -0.276 0.000 0.768 334 P CB 1.174 32.509 31.700 -0.609 0.000 0.848 335 A N 2.848 125.652 122.820 -0.026 0.000 2.332 335 A HA 0.296 4.478 4.320 -0.230 0.000 0.258 335 A C 1.591 179.138 177.584 -0.061 0.000 1.087 335 A CA 0.167 52.202 52.037 -0.004 0.000 0.802 335 A CB -0.207 18.814 19.000 0.036 0.000 1.042 335 A HN 0.579 nan 8.150 nan 0.000 0.489 336 S N 0.833 116.513 115.700 -0.034 0.000 2.440 336 S HA -0.200 4.131 4.470 -0.230 0.000 0.240 336 S C 0.936 175.491 174.600 -0.075 0.000 1.014 336 S CA 1.440 59.615 58.200 -0.041 0.000 0.980 336 S CB -0.566 62.675 63.200 0.067 0.000 0.775 336 S HN 0.896 nan 8.310 nan 0.000 0.499 337 N N 1.268 119.948 118.700 -0.033 0.000 2.276 337 N HA 0.118 4.720 4.740 -0.230 0.000 0.212 337 N C 0.407 175.853 175.510 -0.106 0.000 1.127 337 N CA -0.276 52.742 53.050 -0.054 0.000 0.834 337 N CB -0.415 38.107 38.487 0.058 0.000 1.014 337 N HN 0.477 nan 8.380 nan 0.000 0.491 338 M N 1.094 120.597 119.600 -0.163 0.000 2.251 338 M HA 0.012 4.354 4.480 -0.230 0.000 0.343 338 M C -0.663 175.488 176.300 -0.247 0.000 1.245 338 M CA 0.463 55.653 55.300 -0.183 0.000 1.061 338 M CB 0.436 32.880 32.600 -0.260 0.000 1.723 338 M HN -0.001 nan 8.290 nan 0.000 0.449 339 D N 7.491 127.827 120.400 -0.107 0.000 2.325 339 D HA 0.246 4.748 4.640 -0.230 0.000 0.251 339 D C -1.810 174.400 176.300 -0.150 0.000 1.196 339 D CA -1.821 52.160 54.000 -0.031 0.000 0.866 339 D CB 1.219 42.150 40.800 0.219 0.000 1.101 339 D HN 0.406 nan 8.370 nan 0.000 0.476 340 P HA -0.178 nan 4.420 nan 0.000 0.218 340 P C 1.101 178.318 177.300 -0.139 0.000 1.149 340 P CA 0.904 63.787 63.100 -0.362 0.000 0.817 340 P CB 0.117 31.486 31.700 -0.553 0.000 0.785 341 Y N 0.237 120.599 120.300 0.104 0.000 2.114 341 Y HA -0.169 4.242 4.550 -0.231 0.000 0.282 341 Y C 2.691 178.639 175.900 0.080 0.000 1.165 341 Y CA 0.570 58.756 58.100 0.142 0.000 1.148 341 Y CB -1.892 36.697 38.460 0.216 0.000 0.972 341 Y HN -0.217 nan 8.280 nan 0.000 0.504 342 V N -1.164 118.882 119.914 0.220 0.000 2.270 342 V HA -0.229 3.753 4.120 -0.230 0.000 0.245 342 V C 2.327 178.439 176.094 0.030 0.000 1.043 342 V CA 1.628 63.995 62.300 0.113 0.000 1.014 342 V CB -0.896 30.991 31.823 0.107 0.000 0.645 342 V HN 0.217 nan 8.190 nan 0.000 0.447 343 V N -0.711 119.179 119.914 -0.040 0.000 2.427 343 V HA -0.253 3.728 4.120 -0.230 0.000 0.248 343 V C 2.603 178.619 176.094 -0.130 0.000 1.051 343 V CA 2.553 64.779 62.300 -0.123 0.000 1.048 343 V CB -0.616 31.013 31.823 -0.323 0.000 0.666 343 V HN 0.620 nan 8.190 nan 0.000 0.456 344 T N -0.264 114.193 114.554 -0.161 0.000 2.812 344 T HA -0.133 4.079 4.350 -0.230 0.000 0.264 344 T C 2.146 176.841 174.700 -0.007 0.000 1.042 344 T CA 1.891 63.786 62.100 -0.342 0.000 1.140 344 T CB -0.157 68.372 68.868 -0.565 0.000 0.870 344 T HN 0.739 nan 8.240 nan 0.000 0.445 345 S N 0.527 116.257 115.700 0.050 0.000 2.377 345 S HA 0.034 4.366 4.470 -0.230 0.000 0.223 345 S C 2.196 176.731 174.600 -0.110 0.000 1.030 345 S CA 0.816 58.911 58.200 -0.175 0.000 0.970 345 S CB -0.585 62.468 63.200 -0.246 0.000 0.830 345 S HN 0.474 nan 8.310 nan 0.000 0.473 346 M N 0.736 120.307 119.600 -0.048 0.000 2.358 346 M HA 0.088 4.430 4.480 -0.230 0.000 0.264 346 M C 1.728 178.052 176.300 0.041 0.000 1.064 346 M CA 1.252 56.539 55.300 -0.022 0.000 1.093 346 M CB -0.313 32.241 32.600 -0.077 0.000 1.401 346 M HN 0.379 nan 8.290 nan 0.000 0.440 347 I N -0.480 120.098 120.570 0.014 0.000 2.286 347 I HA -0.181 3.851 4.170 -0.230 0.000 0.245 347 I C 2.475 178.590 176.117 -0.004 0.000 1.104 347 I CA 0.995 62.311 61.300 0.027 0.000 1.397 347 I CB -0.432 37.495 38.000 -0.123 0.000 1.072 347 I HN 0.283 nan 8.210 nan 0.000 0.417 348 A N -0.096 122.762 122.820 0.063 0.000 1.972 348 A HA -0.214 3.968 4.320 -0.230 0.000 0.219 348 A C 2.304 179.972 177.584 0.140 0.000 1.169 348 A CA 1.491 53.644 52.037 0.193 0.000 0.635 348 A CB -0.437 18.717 19.000 0.257 0.000 0.810 348 A HN 0.410 nan 8.150 nan 0.000 0.446 349 E N -0.801 119.443 120.200 0.073 0.000 2.033 349 E HA -0.104 4.108 4.350 -0.230 0.000 0.189 349 E C 1.695 178.387 176.600 0.153 0.000 0.979 349 E CA 1.445 57.895 56.400 0.084 0.000 0.802 349 E CB -0.087 29.631 29.700 0.031 0.000 0.763 349 E HN 0.495 nan 8.360 nan 0.000 0.449 350 T N 0.023 114.659 114.554 0.135 0.000 3.051 350 T HA -0.056 4.156 4.350 -0.230 0.000 0.269 350 T C 1.498 176.343 174.700 0.241 0.000 1.127 350 T CA 1.199 63.358 62.100 0.097 0.000 1.107 350 T CB -0.035 68.788 68.868 -0.075 0.000 0.898 350 T HN 0.094 nan 8.240 nan 0.000 0.517 351 T N 0.303 115.007 114.554 0.251 0.000 3.034 351 T HA 0.364 4.576 4.350 -0.230 0.000 0.248 351 T C 1.602 176.460 174.700 0.263 0.000 1.040 351 T CA 0.099 62.375 62.100 0.294 0.000 1.107 351 T CB 0.231 69.341 68.868 0.404 0.000 0.932 351 T HN 0.257 nan 8.240 nan 0.000 0.474 352 I N -0.144 120.569 120.570 0.238 0.000 3.341 352 I HA 0.067 4.099 4.170 -0.230 0.000 0.243 352 I C 2.217 178.428 176.117 0.157 0.000 1.094 352 I CA 0.293 61.703 61.300 0.183 0.000 1.507 352 I CB -0.181 37.925 38.000 0.176 0.000 1.441 352 I HN -0.065 nan 8.210 nan 0.000 0.465 353 V N 0.278 120.288 119.914 0.161 0.000 2.261 353 V HA -0.236 3.746 4.120 -0.230 0.000 0.246 353 V C 0.944 177.143 176.094 0.174 0.000 1.047 353 V CA 1.185 63.569 62.300 0.141 0.000 1.015 353 V CB -0.671 31.227 31.823 0.124 0.000 0.642 353 V HN 0.508 nan 8.190 nan 0.000 0.446 354 W N 1.746 123.061 121.300 0.026 0.000 2.181 354 W HA 0.395 4.917 4.660 -0.230 0.000 0.335 354 W C 0.368 176.891 176.519 0.007 0.000 1.310 354 W CA 0.113 57.466 57.345 0.014 0.000 1.226 354 W CB 0.344 29.810 29.460 0.011 0.000 1.155 354 W HN -0.020 nan 8.180 nan 0.000 0.565 355 K N 0.000 119.931 120.400 -0.782 0.000 2.780 355 K HA 0.000 4.182 4.320 -0.230 0.000 0.191 355 K CA 0.000 55.776 56.287 -0.852 0.000 0.838 355 K CB 0.000 32.263 32.500 -0.395 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543