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 2d3c_1_B 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 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.923 123.145 121.223 -0.001 0.000 2.162 4 L HA 0.112 4.453 4.340 0.001 0.000 0.205 4 L C 2.764 179.634 176.870 0.000 0.000 1.086 4 L CA 2.915 57.755 54.840 -0.001 0.000 0.778 4 L CB -0.524 41.533 42.059 -0.004 0.000 0.928 4 L HN 0.962 nan 8.230 nan 0.000 0.446 5 T N -5.113 109.441 114.554 -0.000 0.000 3.055 5 T HA -0.087 4.264 4.350 0.001 0.000 0.265 5 T C 1.507 176.208 174.700 0.002 0.000 1.111 5 T CA 0.789 62.889 62.100 0.001 0.000 1.118 5 T CB -0.347 68.520 68.868 -0.001 0.000 0.909 5 T HN 0.177 nan 8.240 nan 0.000 0.501 6 D N 1.431 121.832 120.400 0.002 0.000 2.144 6 D HA 0.046 4.687 4.640 0.001 0.000 0.200 6 D C 2.022 178.326 176.300 0.006 0.000 0.978 6 D CA 0.781 54.783 54.000 0.003 0.000 0.833 6 D CB -0.127 40.675 40.800 0.002 0.000 0.961 6 D HN 0.410 nan 8.370 nan 0.000 0.470 7 L N 0.114 121.342 121.223 0.007 0.000 2.068 7 L HA -0.072 4.269 4.340 0.001 0.000 0.204 7 L C 2.472 179.351 176.870 0.014 0.000 1.076 7 L CA 0.432 55.278 54.840 0.010 0.000 0.753 7 L CB -0.309 41.756 42.059 0.009 0.000 0.910 7 L HN -0.109 nan 8.230 nan 0.000 0.439 8 V N 0.096 120.018 119.914 0.014 0.000 2.594 8 V HA -0.197 3.923 4.120 0.001 0.000 0.253 8 V C 1.405 177.514 176.094 0.025 0.000 1.069 8 V CA 1.403 63.715 62.300 0.021 0.000 1.082 8 V CB -0.597 31.236 31.823 0.018 0.000 0.680 8 V HN 0.493 nan 8.190 nan 0.000 0.469 9 N N -0.305 118.404 118.700 0.016 0.000 2.235 9 N HA 0.230 4.971 4.740 0.001 0.000 0.209 9 N C 0.311 175.828 175.510 0.013 0.000 1.122 9 N CA -0.047 53.011 53.050 0.013 0.000 0.845 9 N CB 0.254 38.743 38.487 0.003 0.000 1.004 9 N HN 0.376 nan 8.380 nan 0.000 0.499 10 L N 1.593 122.826 121.223 0.016 0.000 2.615 10 L HA -0.081 4.259 4.340 0.001 0.000 0.284 10 L C 0.734 177.616 176.870 0.019 0.000 1.237 10 L CA 0.235 55.084 54.840 0.016 0.000 0.905 10 L CB 0.152 42.222 42.059 0.018 0.000 1.149 10 L HN 0.028 nan 8.230 nan 0.000 0.499 11 N N 3.730 122.440 118.700 0.016 0.000 2.401 11 N HA 0.131 4.872 4.740 0.001 0.000 0.255 11 N C 0.674 176.196 175.510 0.020 0.000 1.110 11 N CA -0.000 53.061 53.050 0.019 0.000 0.949 11 N CB 0.974 39.471 38.487 0.016 0.000 1.110 11 N HN 0.524 nan 8.380 nan 0.000 0.490 12 L N 1.813 123.051 121.223 0.024 0.000 2.179 12 L HA -0.069 4.271 4.340 0.001 0.000 0.208 12 L C 1.898 178.779 176.870 0.019 0.000 1.096 12 L CA 0.435 55.289 54.840 0.023 0.000 0.779 12 L CB -0.273 41.803 42.059 0.028 0.000 0.922 12 L HN 0.499 nan 8.230 nan 0.000 0.443 13 S N 0.249 115.961 115.700 0.020 0.000 2.413 13 S HA -0.238 4.233 4.470 0.001 0.000 0.237 13 S C 1.236 175.843 174.600 0.012 0.000 1.044 13 S CA 1.732 59.942 58.200 0.016 0.000 1.024 13 S CB -0.403 62.807 63.200 0.017 0.000 0.829 13 S HN 0.483 nan 8.310 nan 0.000 0.475 14 D N 0.226 120.633 120.400 0.011 0.000 2.371 14 D HA 0.043 4.684 4.640 0.001 0.000 0.221 14 D C 1.416 177.721 176.300 0.008 0.000 0.986 14 D CA 0.936 54.941 54.000 0.009 0.000 0.899 14 D CB -0.088 40.717 40.800 0.008 0.000 0.902 14 D HN 0.474 nan 8.370 nan 0.000 0.530 15 T N -2.106 112.453 114.554 0.009 0.000 3.168 15 T HA 0.099 4.449 4.350 0.001 0.000 0.261 15 T C 0.820 175.524 174.700 0.008 0.000 0.931 15 T CA 0.177 62.281 62.100 0.008 0.000 0.949 15 T CB 1.031 69.905 68.868 0.009 0.000 1.229 15 T HN 0.221 nan 8.240 nan 0.000 0.504 16 T N -0.445 114.114 114.554 0.009 0.000 2.841 16 T HA 0.516 4.866 4.350 0.001 0.000 0.296 16 T C -0.091 174.614 174.700 0.008 0.000 1.166 16 T CA -0.740 61.364 62.100 0.007 0.000 1.007 16 T CB 2.407 71.279 68.868 0.007 0.000 1.253 16 T HN -0.076 nan 8.240 nan 0.000 0.511 17 E N -0.047 120.156 120.200 0.005 0.000 2.371 17 E HA 0.075 4.426 4.350 0.001 0.000 0.194 17 E C 0.291 176.893 176.600 0.005 0.000 1.012 17 E CA 0.172 56.574 56.400 0.004 0.000 0.860 17 E CB 0.193 29.892 29.700 -0.000 0.000 0.811 17 E HN 0.442 nan 8.360 nan 0.000 0.502 18 K N 0.830 121.234 120.400 0.006 0.000 2.380 18 K HA 0.117 4.437 4.320 0.001 0.000 0.267 18 K C -0.377 176.232 176.600 0.014 0.000 0.990 18 K CA 0.203 56.493 56.287 0.006 0.000 0.946 18 K CB 0.563 33.067 32.500 0.006 0.000 0.937 18 K HN -0.135 nan 8.250 nan 0.000 0.491 19 I N 2.073 122.652 120.570 0.015 0.000 2.689 19 I HA 0.345 4.516 4.170 0.001 0.000 0.299 19 I C -0.696 175.444 176.117 0.038 0.000 1.059 19 I CA -0.560 60.757 61.300 0.027 0.000 1.055 19 I CB 1.887 39.900 38.000 0.021 0.000 1.243 19 I HN 0.424 nan 8.210 nan 0.000 0.425 20 I N 4.884 125.491 120.570 0.061 0.000 2.362 20 I HA 0.644 4.815 4.170 0.001 0.000 0.289 20 I C -0.248 175.937 176.117 0.114 0.000 0.994 20 I CA -0.651 60.699 61.300 0.084 0.000 1.158 20 I CB 1.515 39.572 38.000 0.096 0.000 1.315 20 I HN 0.593 nan 8.210 nan 0.000 0.451 21 A N 5.031 127.936 122.820 0.142 0.000 2.318 21 A HA 0.612 4.933 4.320 0.001 0.000 0.324 21 A C -0.541 177.241 177.584 0.331 0.000 1.170 21 A CA -0.481 51.675 52.037 0.198 0.000 0.810 21 A CB 1.154 20.278 19.000 0.206 0.000 1.198 21 A HN 0.692 nan 8.150 nan 0.000 0.484 22 E N 1.857 122.233 120.200 0.293 0.000 2.073 22 E HA 0.465 4.816 4.350 0.001 0.000 0.269 22 E C -1.761 175.044 176.600 0.343 0.000 0.917 22 E CA -0.206 56.391 56.400 0.329 0.000 0.757 22 E CB 0.202 30.038 29.700 0.227 0.000 1.111 22 E HN 0.486 nan 8.360 nan 0.000 0.410 23 Y N 4.161 124.639 120.300 0.297 0.000 2.393 23 Y HA 0.316 4.867 4.550 0.001 0.000 0.338 23 Y C 0.208 176.275 175.900 0.279 0.000 1.029 23 Y CA -0.458 57.840 58.100 0.330 0.000 1.239 23 Y CB 0.542 39.317 38.460 0.525 0.000 1.170 23 Y HN 0.449 nan 8.280 nan 0.000 0.515 24 I N 4.423 125.131 120.570 0.229 0.000 2.412 24 I HA 0.387 4.558 4.170 0.001 0.000 0.296 24 I C -0.669 175.577 176.117 0.216 0.000 0.987 24 I CA -0.694 60.610 61.300 0.007 0.000 1.180 24 I CB 1.132 38.947 38.000 -0.307 0.000 1.340 24 I HN 0.738 nan 8.210 nan 0.000 0.455 25 W N 5.611 126.837 121.300 -0.124 0.000 3.039 25 W HA 0.808 5.469 4.660 0.002 0.000 0.354 25 W C -2.065 174.315 176.519 -0.231 0.000 1.206 25 W CA -1.022 56.228 57.345 -0.158 0.000 1.134 25 W CB 0.474 29.844 29.460 -0.149 0.000 1.493 25 W HN 0.070 nan 8.180 nan 0.000 0.591 26 I N 2.478 123.012 120.570 -0.059 0.000 2.377 26 I HA 0.584 4.755 4.170 0.001 0.000 0.293 26 I C 0.881 176.967 176.117 -0.052 0.000 0.987 26 I CA -0.685 60.458 61.300 -0.262 0.000 1.185 26 I CB 1.289 39.010 38.000 -0.467 0.000 1.341 26 I HN 0.743 nan 8.210 nan 0.000 0.455 27 G N 2.943 111.671 108.800 -0.120 0.000 2.525 27 G HA2 0.337 4.297 3.960 0.001 0.000 0.287 27 G HA3 0.337 4.297 3.960 0.001 0.000 0.287 27 G C 1.052 175.975 174.900 0.038 0.000 1.350 27 G CA -0.047 45.055 45.100 0.002 0.000 1.039 27 G HN 0.792 nan 8.290 nan 0.000 0.513 28 G N -0.608 108.230 108.800 0.064 0.000 2.462 28 G HA2 -0.184 3.777 3.960 0.001 0.000 0.220 28 G HA3 -0.184 3.777 3.960 0.001 0.000 0.220 28 G C 1.920 176.839 174.900 0.031 0.000 1.121 28 G CA 1.893 47.025 45.100 0.052 0.000 0.758 28 G HN 1.039 nan 8.290 nan 0.000 0.559 29 S N -0.754 114.961 115.700 0.024 0.000 2.558 29 S HA 0.357 4.828 4.470 0.001 0.000 0.217 29 S C 1.948 176.571 174.600 0.037 0.000 0.975 29 S CA 0.950 59.168 58.200 0.030 0.000 0.912 29 S CB -0.061 63.158 63.200 0.031 0.000 0.776 29 S HN 1.531 nan 8.310 nan 0.000 0.526 30 G N 0.787 109.601 108.800 0.023 0.000 2.184 30 G HA2 -0.236 3.725 3.960 0.001 0.000 0.264 30 G HA3 -0.236 3.725 3.960 0.001 0.000 0.264 30 G C 0.573 175.527 174.900 0.091 0.000 0.975 30 G CA 0.705 45.826 45.100 0.034 0.000 0.642 30 G HN 0.487 nan 8.290 nan 0.000 0.536 31 M N 0.937 120.588 119.600 0.085 0.000 2.268 31 M HA 0.215 4.696 4.480 0.001 0.000 0.355 31 M C -0.227 176.146 176.300 0.122 0.000 0.938 31 M CA 0.295 55.693 55.300 0.163 0.000 1.025 31 M CB 0.494 33.174 32.600 0.133 0.000 1.773 31 M HN 0.438 nan 8.290 nan 0.000 0.613 32 D N 1.577 121.990 120.400 0.022 0.000 2.349 32 D HA 0.361 5.002 4.640 0.001 0.000 0.232 32 D C -0.435 175.793 176.300 -0.120 0.000 1.071 32 D CA -0.270 53.718 54.000 -0.020 0.000 0.832 32 D CB 1.644 42.421 40.800 -0.039 0.000 1.086 32 D HN 0.140 nan 8.370 nan 0.000 0.504 33 L N 2.129 123.306 121.223 -0.076 0.000 2.397 33 L HA 0.353 4.694 4.340 0.001 0.000 0.271 33 L C 0.850 177.532 176.870 -0.314 0.000 1.148 33 L CA -0.365 54.379 54.840 -0.160 0.000 0.825 33 L CB 0.613 42.717 42.059 0.075 0.000 1.117 33 L HN 0.179 nan 8.230 nan 0.000 0.456 34 R N 1.826 121.915 120.500 -0.684 0.000 2.744 34 R HA 0.692 5.033 4.340 0.001 0.000 0.279 34 R C -1.099 174.505 176.300 -1.159 0.000 0.977 34 R CA -0.737 54.750 56.100 -1.023 0.000 0.906 34 R CB 2.133 31.468 30.300 -1.608 0.000 1.197 34 R HN 0.727 nan 8.270 nan 0.000 0.463 35 S N 0.394 115.677 115.700 -0.695 0.000 2.537 35 S HA 0.672 5.142 4.470 0.001 0.000 0.270 35 S C -1.047 173.558 174.600 0.007 0.000 1.142 35 S CA -0.999 57.047 58.200 -0.257 0.000 0.870 35 S CB 2.517 65.725 63.200 0.014 0.000 1.112 35 S HN 0.654 nan 8.310 nan 0.000 0.466 36 K N 0.505 121.068 120.400 0.272 0.000 2.480 36 K HA 0.918 5.239 4.320 0.001 0.000 0.258 36 K C -1.063 175.790 176.600 0.422 0.000 0.990 36 K CA -1.205 55.244 56.287 0.270 0.000 0.857 36 K CB 1.918 34.520 32.500 0.170 0.000 1.384 36 K HN 0.927 nan 8.250 nan 0.000 0.446 37 A N 1.247 124.299 122.820 0.387 0.000 2.374 37 A HA 0.753 5.074 4.320 0.001 0.000 0.317 37 A C -1.032 176.763 177.584 0.351 0.000 1.094 37 A CA -1.022 51.242 52.037 0.380 0.000 0.765 37 A CB 1.124 20.271 19.000 0.246 0.000 1.268 37 A HN 0.890 nan 8.150 nan 0.000 0.438 38 R N 0.205 120.797 120.500 0.154 0.000 2.837 38 R HA 0.740 5.081 4.340 0.001 0.000 0.271 38 R C -1.301 174.974 176.300 -0.042 0.000 0.993 38 R CA -0.520 55.532 56.100 -0.080 0.000 0.931 38 R CB 1.261 31.158 30.300 -0.672 0.000 1.206 38 R HN 0.456 nan 8.270 nan 0.000 0.474 39 T N 2.834 117.354 114.554 -0.056 0.000 2.856 39 T HA 0.417 4.768 4.350 0.001 0.000 0.292 39 T C 0.066 174.727 174.700 -0.066 0.000 0.980 39 T CA -0.529 61.553 62.100 -0.031 0.000 1.091 39 T CB 0.645 69.504 68.868 -0.015 0.000 0.936 39 T HN 0.294 nan 8.240 nan 0.000 0.503 40 L N 3.977 125.179 121.223 -0.035 0.000 2.341 40 L HA 0.390 4.731 4.340 0.001 0.000 0.267 40 L C -1.742 175.113 176.870 -0.025 0.000 1.009 40 L CA -2.670 52.145 54.840 -0.041 0.000 0.819 40 L CB 2.334 44.378 42.059 -0.025 0.000 1.323 40 L HN 0.353 nan 8.230 nan 0.000 0.425 41 P HA 0.031 nan 4.420 nan 0.000 0.225 41 P C 0.285 177.577 177.300 -0.013 0.000 1.156 41 P CA 0.450 63.538 63.100 -0.020 0.000 0.787 41 P CB 0.412 32.098 31.700 -0.024 0.000 0.802 42 G N -1.535 107.257 108.800 -0.013 0.000 2.649 42 G HA2 0.498 4.458 3.960 0.001 0.000 0.290 42 G HA3 0.498 4.458 3.960 0.001 0.000 0.290 42 G C -3.277 171.618 174.900 -0.009 0.000 1.426 42 G CA -1.310 43.784 45.100 -0.010 0.000 0.794 42 G HN -0.333 nan 8.290 nan 0.000 0.483 43 P HA 0.361 nan 4.420 nan 0.000 0.266 43 P C -0.580 176.709 177.300 -0.018 0.000 1.193 43 P CA -0.154 62.940 63.100 -0.010 0.000 0.770 43 P CB 1.101 32.794 31.700 -0.012 0.000 0.836 44 V N 2.001 121.901 119.914 -0.023 0.000 2.760 44 V HA 0.318 4.439 4.120 0.001 0.000 0.309 44 V C 0.690 176.757 176.094 -0.045 0.000 1.077 44 V CA -0.334 61.947 62.300 -0.033 0.000 0.910 44 V CB 2.068 33.871 31.823 -0.033 0.000 1.008 44 V HN 0.644 nan 8.190 nan 0.000 0.424 45 T N -0.704 113.819 114.554 -0.051 0.000 2.959 45 T HA 0.171 4.522 4.350 0.001 0.000 0.254 45 T C 0.075 174.729 174.700 -0.076 0.000 1.003 45 T CA 0.021 62.081 62.100 -0.067 0.000 0.950 45 T CB 0.266 69.098 68.868 -0.061 0.000 1.090 45 T HN 0.635 nan 8.240 nan 0.000 0.503 46 D N 1.769 122.130 120.400 -0.064 0.000 2.344 46 D HA 0.397 5.038 4.640 0.001 0.000 0.239 46 D C -1.884 174.377 176.300 -0.064 0.000 1.064 46 D CA -2.491 51.471 54.000 -0.064 0.000 0.829 46 D CB 2.085 42.856 40.800 -0.049 0.000 1.129 46 D HN -0.238 nan 8.370 nan 0.000 0.506 47 P HA -0.201 nan 4.420 nan 0.000 0.216 47 P C 0.974 178.246 177.300 -0.046 0.000 1.154 47 P CA 1.289 64.350 63.100 -0.065 0.000 0.865 47 P CB 0.040 31.706 31.700 -0.057 0.000 0.789 48 S N -1.481 114.193 115.700 -0.043 0.000 2.555 48 S HA 0.005 4.476 4.470 0.001 0.000 0.230 48 S C 1.415 175.988 174.600 -0.044 0.000 0.978 48 S CA 0.616 58.789 58.200 -0.045 0.000 0.934 48 S CB -0.660 62.514 63.200 -0.042 0.000 0.766 48 S HN 0.240 nan 8.310 nan 0.000 0.533 49 K N 0.473 120.849 120.400 -0.040 0.000 2.374 49 K HA 0.342 4.662 4.320 0.001 0.000 0.196 49 K C -0.198 176.385 176.600 -0.029 0.000 1.023 49 K CA -0.063 56.203 56.287 -0.036 0.000 1.103 49 K CB 0.105 32.584 32.500 -0.035 0.000 0.848 49 K HN 0.371 nan 8.250 nan 0.000 0.528 50 L N 3.227 124.436 121.223 -0.024 0.000 2.312 50 L HA 0.277 4.617 4.340 0.001 0.000 0.281 50 L C -2.019 174.867 176.870 0.026 0.000 1.070 50 L CA -2.211 52.630 54.840 0.003 0.000 0.805 50 L CB 0.702 42.757 42.059 -0.007 0.000 1.174 50 L HN -0.066 nan 8.230 nan 0.000 0.434 51 P HA 0.140 nan 4.420 nan 0.000 0.271 51 P C -0.948 176.425 177.300 0.122 0.000 1.218 51 P CA -0.401 62.714 63.100 0.025 0.000 0.780 51 P CB 0.824 32.499 31.700 -0.041 0.000 0.901 52 K N 0.777 121.237 120.400 0.100 0.000 2.149 52 K HA 0.346 4.666 4.320 0.001 0.000 0.245 52 K C -0.316 176.456 176.600 0.285 0.000 1.024 52 K CA 0.097 56.509 56.287 0.207 0.000 0.899 52 K CB 0.391 32.952 32.500 0.102 0.000 1.038 52 K HN 0.474 nan 8.250 nan 0.000 0.496 53 W N 0.513 121.862 121.300 0.083 0.000 2.961 53 W HA 0.284 4.944 4.660 0.001 0.000 0.368 53 W C -1.509 174.980 176.519 -0.049 0.000 1.213 53 W CA -0.723 56.590 57.345 -0.053 0.000 1.173 53 W CB 0.939 30.234 29.460 -0.275 0.000 1.487 53 W HN 0.783 nan 8.180 nan 0.000 0.585 54 N N 0.915 119.506 118.700 -0.181 0.000 2.571 54 N HA 0.610 5.351 4.740 0.001 0.000 0.273 54 N C -1.647 173.507 175.510 -0.593 0.000 1.340 54 N CA -0.390 52.446 53.050 -0.357 0.000 0.789 54 N CB 3.079 41.422 38.487 -0.239 0.000 1.514 54 N HN 0.438 nan 8.380 nan 0.000 0.499 55 Y N -2.542 117.417 120.300 -0.569 0.000 2.705 55 Y HA 0.438 4.989 4.550 0.002 0.000 0.332 55 Y C -1.385 174.332 175.900 -0.306 0.000 1.221 55 Y CA -1.179 56.602 58.100 -0.533 0.000 1.059 55 Y CB 0.580 38.590 38.460 -0.750 0.000 1.298 55 Y HN 0.398 nan 8.280 nan 0.000 0.459 56 D N 0.907 121.333 120.400 0.044 0.000 2.470 56 D HA 0.196 4.837 4.640 0.001 0.000 0.226 56 D C 1.236 177.609 176.300 0.122 0.000 1.196 56 D CA 0.618 54.622 54.000 0.007 0.000 0.979 56 D CB 0.766 41.591 40.800 0.041 0.000 1.059 56 D HN 0.932 nan 8.370 nan 0.000 0.515 57 G N 2.167 110.891 108.800 -0.127 0.000 2.462 57 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 57 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 57 G C 1.512 176.449 174.900 0.062 0.000 1.121 57 G CA 1.044 46.147 45.100 0.005 0.000 0.758 57 G HN 0.543 nan 8.290 nan 0.000 0.559 58 S N 0.035 115.743 115.700 0.014 0.000 2.442 58 S HA -0.005 4.466 4.470 0.001 0.000 0.236 58 S C 2.074 176.704 174.600 0.049 0.000 1.007 58 S CA 1.627 59.838 58.200 0.019 0.000 0.965 58 S CB -0.182 63.016 63.200 -0.003 0.000 0.773 58 S HN 0.138 nan 8.310 nan 0.000 0.504 59 S N 0.876 116.627 115.700 0.085 0.000 2.556 59 S HA 0.154 4.625 4.470 0.001 0.000 0.216 59 S C 1.142 175.805 174.600 0.106 0.000 0.970 59 S CA 0.501 58.752 58.200 0.085 0.000 0.912 59 S CB 0.409 63.657 63.200 0.080 0.000 0.790 59 S HN 0.901 nan 8.310 nan 0.000 0.504 60 T N -2.204 112.441 114.554 0.151 0.000 3.170 60 T HA 0.442 4.792 4.350 0.001 0.000 0.288 60 T C 1.078 175.848 174.700 0.116 0.000 0.992 60 T CA 0.289 62.480 62.100 0.150 0.000 0.909 60 T CB 0.385 69.416 68.868 0.272 0.000 1.133 60 T HN 0.325 nan 8.240 nan 0.000 0.530 61 G N 1.730 110.581 108.800 0.086 0.000 2.295 61 G HA2 -0.271 3.690 3.960 0.001 0.000 0.287 61 G HA3 -0.271 3.690 3.960 0.001 0.000 0.287 61 G C 0.282 175.214 174.900 0.054 0.000 1.055 61 G CA 0.591 45.724 45.100 0.056 0.000 0.922 61 G HN 0.604 nan 8.290 nan 0.000 0.503 62 Q N -1.435 118.403 119.800 0.063 0.000 2.179 62 Q HA 0.590 4.930 4.340 0.001 0.000 0.244 62 Q C 0.804 176.795 176.000 -0.015 0.000 0.808 62 Q CA 0.700 56.526 55.803 0.039 0.000 0.955 62 Q CB 1.278 30.075 28.738 0.098 0.000 1.141 62 Q HN 1.154 nan 8.270 nan 0.000 0.485 63 A N 1.369 124.178 122.820 -0.019 0.000 2.606 63 A HA 0.670 4.991 4.320 0.001 0.000 0.293 63 A C -2.846 174.720 177.584 -0.030 0.000 1.082 63 A CA -1.290 50.718 52.037 -0.047 0.000 0.685 63 A CB 1.109 20.052 19.000 -0.095 0.000 1.284 63 A HN -0.154 nan 8.150 nan 0.000 0.408 64 P HA 0.284 nan 4.420 nan 0.000 0.276 64 P C 1.013 178.296 177.300 -0.029 0.000 1.252 64 P CA 0.339 63.424 63.100 -0.025 0.000 0.802 64 P CB 0.879 32.564 31.700 -0.024 0.000 1.035 65 G N 1.385 110.173 108.800 -0.020 0.000 2.422 65 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 65 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 65 G C 0.895 175.780 174.900 -0.025 0.000 1.146 65 G CA 0.641 45.729 45.100 -0.020 0.000 0.769 65 G HN 0.521 nan 8.290 nan 0.000 0.547 66 E N -0.108 120.077 120.200 -0.024 0.000 2.371 66 E HA 0.104 4.454 4.350 0.001 0.000 0.194 66 E C 0.483 177.063 176.600 -0.033 0.000 1.012 66 E CA 0.684 57.069 56.400 -0.025 0.000 0.860 66 E CB 0.279 29.967 29.700 -0.020 0.000 0.811 66 E HN 0.332 nan 8.360 nan 0.000 0.502 67 D N -0.341 120.035 120.400 -0.040 0.000 2.861 67 D HA 0.091 4.732 4.640 0.001 0.000 0.357 67 D C 0.438 176.695 176.300 -0.072 0.000 1.250 67 D CA -0.013 53.956 54.000 -0.052 0.000 0.802 67 D CB 0.016 40.788 40.800 -0.047 0.000 1.141 67 D HN -0.019 nan 8.370 nan 0.000 0.489 68 S N -0.277 115.377 115.700 -0.077 0.000 2.489 68 S HA 0.037 4.507 4.470 0.001 0.000 0.228 68 S C 0.741 175.242 174.600 -0.166 0.000 0.995 68 S CA 0.049 58.190 58.200 -0.098 0.000 0.934 68 S CB -0.110 63.046 63.200 -0.074 0.000 0.771 68 S HN 0.285 nan 8.310 nan 0.000 0.522 69 E N 1.194 121.293 120.200 -0.168 0.000 2.344 69 E HA 0.413 4.764 4.350 0.001 0.000 0.270 69 E C -1.188 175.227 176.600 -0.309 0.000 1.021 69 E CA -0.263 55.995 56.400 -0.237 0.000 0.887 69 E CB 1.372 30.974 29.700 -0.163 0.000 0.997 69 E HN 0.149 nan 8.360 nan 0.000 0.429 70 V N 4.633 124.234 119.914 -0.522 0.000 2.789 70 V HA 0.344 4.465 4.120 0.001 0.000 0.311 70 V C -0.270 175.503 176.094 -0.536 0.000 1.073 70 V CA -0.931 61.022 62.300 -0.579 0.000 0.921 70 V CB 1.839 33.144 31.823 -0.863 0.000 1.009 70 V HN 0.530 nan 8.190 nan 0.000 0.426 71 I N 4.481 124.894 120.570 -0.261 0.000 2.437 71 I HA 0.496 4.667 4.170 0.001 0.000 0.298 71 I C -0.372 175.778 176.117 0.055 0.000 0.984 71 I CA -0.506 60.760 61.300 -0.058 0.000 1.214 71 I CB 1.606 39.668 38.000 0.103 0.000 1.365 71 I HN 0.401 nan 8.210 nan 0.000 0.469 72 L N 5.918 127.258 121.223 0.196 0.000 2.305 72 L HA 0.379 4.720 4.340 0.001 0.000 0.284 72 L C -1.080 176.127 176.870 0.562 0.000 1.013 72 L CA -0.732 54.300 54.840 0.319 0.000 0.819 72 L CB 1.053 43.300 42.059 0.313 0.000 1.227 72 L HN 0.314 nan 8.230 nan 0.000 0.417 73 Y N 3.350 123.814 120.300 0.274 0.000 2.342 73 Y HA 0.384 4.935 4.550 0.001 0.000 0.338 73 Y C -2.131 173.879 175.900 0.182 0.000 0.965 73 Y CA -3.679 54.552 58.100 0.219 0.000 1.159 73 Y CB 0.937 39.539 38.460 0.236 0.000 1.157 73 Y HN 0.353 nan 8.280 nan 0.000 0.486 74 P HA 0.082 nan 4.420 nan 0.000 0.267 74 P C 0.159 177.522 177.300 0.105 0.000 1.205 74 P CA 0.213 63.370 63.100 0.095 0.000 0.765 74 P CB 0.988 32.685 31.700 -0.004 0.000 0.828 75 Q N 1.339 121.193 119.800 0.090 0.000 2.384 75 Q HA 0.367 4.707 4.340 0.001 0.000 0.264 75 Q C 0.188 176.206 176.000 0.030 0.000 0.825 75 Q CA 0.430 56.288 55.803 0.093 0.000 0.984 75 Q CB 0.946 29.774 28.738 0.150 0.000 1.183 75 Q HN 0.501 nan 8.270 nan 0.000 0.537 76 A N 0.772 123.593 122.820 0.002 0.000 2.520 76 A HA 0.714 5.035 4.320 0.001 0.000 0.298 76 A C -1.159 176.268 177.584 -0.262 0.000 1.051 76 A CA -0.521 51.431 52.037 -0.142 0.000 0.690 76 A CB 1.242 20.200 19.000 -0.070 0.000 1.281 76 A HN 0.120 nan 8.150 nan 0.000 0.402 77 I N 1.411 121.696 120.570 -0.475 0.000 2.460 77 I HA 0.646 4.816 4.170 0.001 0.000 0.298 77 I C -1.178 174.479 176.117 -0.765 0.000 0.989 77 I CA -0.419 60.644 61.300 -0.395 0.000 1.173 77 I CB 1.592 39.449 38.000 -0.239 0.000 1.338 77 I HN 0.629 nan 8.210 nan 0.000 0.456 78 F N 3.239 123.171 119.950 -0.030 0.000 2.626 78 F HA 0.436 4.964 4.527 0.001 0.000 0.311 78 F C -0.221 175.565 175.800 -0.023 0.000 1.088 78 F CA -1.060 56.920 58.000 -0.033 0.000 0.949 78 F CB 1.370 40.361 39.000 -0.015 0.000 1.322 78 F HN 0.169 nan 8.300 nan 0.000 0.461 79 K N 0.856 121.341 120.400 0.142 0.000 2.350 79 K HA 0.117 4.438 4.320 0.001 0.000 0.279 79 K C -0.730 175.995 176.600 0.208 0.000 1.027 79 K CA -0.393 55.945 56.287 0.085 0.000 0.969 79 K CB 0.404 32.809 32.500 -0.158 0.000 0.954 79 K HN 0.432 nan 8.250 nan 0.000 0.474 80 D N 4.194 124.730 120.400 0.227 0.000 2.336 80 D HA 0.053 4.694 4.640 0.001 0.000 0.249 80 D C -1.631 174.760 176.300 0.152 0.000 1.213 80 D CA -2.317 51.812 54.000 0.214 0.000 0.870 80 D CB 1.157 42.096 40.800 0.232 0.000 1.076 80 D HN 0.241 nan 8.370 nan 0.000 0.483 81 P HA -0.022 nan 4.420 nan 0.000 0.235 81 P C 1.136 178.091 177.300 -0.574 0.000 1.177 81 P CA 0.450 63.259 63.100 -0.485 0.000 0.785 81 P CB 0.112 31.438 31.700 -0.624 0.000 0.885 82 F N 0.834 120.770 119.950 -0.024 0.000 2.123 82 F HA 0.133 4.661 4.527 0.001 0.000 0.289 82 F C 2.749 178.538 175.800 -0.019 0.000 1.099 82 F CA 0.827 58.809 58.000 -0.030 0.000 1.234 82 F CB -0.877 38.127 39.000 0.008 0.000 1.034 82 F HN -0.305 nan 8.300 nan 0.000 0.479 83 R N 0.126 120.759 120.500 0.222 0.000 2.236 83 R HA 0.082 4.423 4.340 0.001 0.000 0.208 83 R C 0.633 176.984 176.300 0.085 0.000 1.036 83 R CA 0.206 56.390 56.100 0.140 0.000 1.001 83 R CB -0.143 30.249 30.300 0.152 0.000 0.896 83 R HN 0.209 nan 8.270 nan 0.000 0.464 84 R N -1.847 118.693 120.500 0.066 0.000 3.819 84 R HA -0.287 4.054 4.340 0.001 0.000 0.488 84 R C 0.962 177.339 176.300 0.128 0.000 0.241 84 R CA 0.899 57.042 56.100 0.071 0.000 1.530 84 R CB -1.471 28.803 30.300 -0.043 0.000 1.019 84 R HN 0.455 nan 8.270 nan 0.000 0.557 85 G N -0.297 108.579 108.800 0.125 0.000 2.672 85 G HA2 -0.410 3.551 3.960 0.001 0.000 0.324 85 G HA3 -0.410 3.551 3.960 0.001 0.000 0.324 85 G C 0.282 175.242 174.900 0.100 0.000 1.286 85 G CA 0.850 46.010 45.100 0.100 0.000 1.004 85 G HN 0.663 nan 8.290 nan 0.000 0.548 86 N N 2.357 121.098 118.700 0.067 0.000 2.270 86 N HA 0.070 4.811 4.740 0.001 0.000 0.198 86 N C 0.430 175.974 175.510 0.057 0.000 1.117 86 N CA 0.081 53.160 53.050 0.048 0.000 0.845 86 N CB -0.118 38.385 38.487 0.026 0.000 0.980 86 N HN 0.492 nan 8.380 nan 0.000 0.486 87 N N 1.456 120.206 118.700 0.084 0.000 2.444 87 N HA 0.229 4.970 4.740 0.001 0.000 0.255 87 N C 0.338 175.914 175.510 0.110 0.000 1.255 87 N CA 0.124 53.230 53.050 0.095 0.000 0.933 87 N CB 1.506 40.060 38.487 0.111 0.000 1.143 87 N HN 0.174 nan 8.380 nan 0.000 0.453 88 I N -2.446 118.189 120.570 0.108 0.000 2.865 88 I HA 0.515 4.686 4.170 0.001 0.000 0.302 88 I C -1.044 175.149 176.117 0.126 0.000 1.140 88 I CA -1.090 60.270 61.300 0.100 0.000 1.021 88 I CB 1.652 39.676 38.000 0.040 0.000 1.233 88 I HN 0.137 nan 8.210 nan 0.000 0.427 89 L N 4.487 125.798 121.223 0.146 0.000 2.322 89 L HA 0.714 5.055 4.340 0.001 0.000 0.279 89 L C -0.734 176.194 176.870 0.097 0.000 1.036 89 L CA -1.104 53.816 54.840 0.134 0.000 0.807 89 L CB 1.925 44.087 42.059 0.172 0.000 1.226 89 L HN 0.404 nan 8.230 nan 0.000 0.433 90 V N 3.381 123.298 119.914 0.004 0.000 2.447 90 V HA 0.310 4.431 4.120 0.001 0.000 0.292 90 V C -0.088 175.997 176.094 -0.015 0.000 1.021 90 V CA -0.423 61.822 62.300 -0.090 0.000 0.850 90 V CB 1.638 33.212 31.823 -0.415 0.000 1.005 90 V HN 0.681 nan 8.190 nan 0.000 0.426 91 M N 5.013 124.673 119.600 0.100 0.000 2.235 91 M HA 0.546 5.027 4.480 0.001 0.000 0.351 91 M C -0.480 175.906 176.300 0.144 0.000 1.178 91 M CA 0.435 55.827 55.300 0.153 0.000 1.143 91 M CB 0.594 33.364 32.600 0.283 0.000 1.530 91 M HN 0.733 nan 8.290 nan 0.000 0.461 92 C N 2.350 121.755 119.300 0.175 0.000 2.913 92 C HA 0.764 5.224 4.460 0.001 0.000 0.322 92 C C -0.761 174.333 174.990 0.173 0.000 1.292 92 C CA -0.679 58.465 59.018 0.211 0.000 1.649 92 C CB 2.395 30.311 27.740 0.292 0.000 2.139 92 C HN 0.819 nan 8.230 nan 0.000 0.475 93 D N -0.300 120.203 120.400 0.173 0.000 2.738 93 D HA 0.556 5.197 4.640 0.001 0.000 0.237 93 D C -1.383 174.849 176.300 -0.112 0.000 1.123 93 D CA -0.062 53.959 54.000 0.037 0.000 0.856 93 D CB 1.717 42.648 40.800 0.218 0.000 1.552 93 D HN 0.605 nan 8.370 nan 0.000 0.480 94 C N 3.049 122.091 119.300 -0.431 0.000 2.351 94 C HA 0.668 5.129 4.460 0.001 0.000 0.326 94 C C -0.849 173.616 174.990 -0.875 0.000 1.272 94 C CA -0.536 58.210 59.018 -0.453 0.000 1.650 94 C CB -0.569 27.051 27.740 -0.200 0.000 2.257 94 C HN 0.474 nan 8.230 nan 0.000 0.505 95 Y N 0.338 120.428 120.300 -0.351 0.000 2.553 95 Y HA 0.517 5.067 4.550 0.001 0.000 0.347 95 Y C 0.844 176.591 175.900 -0.255 0.000 1.019 95 Y CA -0.711 57.167 58.100 -0.370 0.000 1.032 95 Y CB 1.409 39.514 38.460 -0.591 0.000 1.284 95 Y HN 0.688 nan 8.280 nan 0.000 0.466 96 T N -1.598 112.931 114.554 -0.041 0.000 2.766 96 T HA 0.154 4.505 4.350 0.001 0.000 0.295 96 T C -2.064 172.622 174.700 -0.023 0.000 1.024 96 T CA -1.395 60.669 62.100 -0.060 0.000 1.018 96 T CB 0.935 69.768 68.868 -0.058 0.000 1.002 96 T HN 0.387 nan 8.240 nan 0.000 0.532 97 P HA 0.150 nan 4.420 nan 0.000 0.223 97 P C 1.135 178.435 177.300 -0.001 0.000 1.151 97 P CA 0.690 63.781 63.100 -0.015 0.000 0.787 97 P CB -0.267 31.414 31.700 -0.033 0.000 0.788 98 A N -0.406 122.408 122.820 -0.010 0.000 2.235 98 A HA 0.394 4.715 4.320 0.001 0.000 0.208 98 A C 1.660 179.244 177.584 -0.001 0.000 1.172 98 A CA 0.735 52.768 52.037 -0.007 0.000 0.786 98 A CB -1.470 17.521 19.000 -0.015 0.000 0.804 98 A HN 0.247 nan 8.150 nan 0.000 0.479 99 G N -0.623 108.182 108.800 0.008 0.000 2.143 99 G HA2 -0.203 3.758 3.960 0.001 0.000 0.248 99 G HA3 -0.203 3.758 3.960 0.001 0.000 0.248 99 G C -0.246 174.646 174.900 -0.013 0.000 0.991 99 G CA 0.244 45.338 45.100 -0.010 0.000 0.689 99 G HN 0.512 nan 8.290 nan 0.000 0.522 100 E N 1.195 121.396 120.200 0.002 0.000 2.283 100 E HA 0.337 4.687 4.350 0.001 0.000 0.278 100 E C -2.238 174.342 176.600 -0.034 0.000 1.027 100 E CA -1.851 54.524 56.400 -0.043 0.000 0.843 100 E CB 1.588 31.251 29.700 -0.062 0.000 1.062 100 E HN 0.271 nan 8.360 nan 0.000 0.401 101 P HA 0.133 nan 4.420 nan 0.000 0.276 101 P C 0.218 177.317 177.300 -0.335 0.000 1.235 101 P CA -0.240 62.559 63.100 -0.501 0.000 0.772 101 P CB 0.409 31.681 31.700 -0.713 0.000 0.871 102 I N 1.715 122.083 120.570 -0.337 0.000 2.882 102 I HA 0.245 4.416 4.170 0.001 0.000 0.286 102 I C -1.495 174.531 176.117 -0.152 0.000 1.139 102 I CA -2.324 58.857 61.300 -0.198 0.000 1.379 102 I CB -0.426 37.474 38.000 -0.166 0.000 1.410 102 I HN 0.105 nan 8.210 nan 0.000 0.594 103 P HA -0.143 nan 4.420 nan 0.000 0.218 103 P C 1.089 178.363 177.300 -0.043 0.000 1.146 103 P CA 1.610 64.677 63.100 -0.055 0.000 0.813 103 P CB -0.178 31.503 31.700 -0.033 0.000 0.778 104 T N -5.370 109.154 114.554 -0.050 0.000 3.107 104 T HA 0.024 4.374 4.350 0.001 0.000 0.249 104 T C 0.620 175.289 174.700 -0.051 0.000 1.096 104 T CA -0.336 61.747 62.100 -0.029 0.000 1.012 104 T CB -1.005 67.857 68.868 -0.009 0.000 0.977 104 T HN 0.110 nan 8.240 nan 0.000 0.527 105 N N 1.582 120.218 118.700 -0.108 0.000 2.402 105 N HA 0.106 4.846 4.740 0.001 0.000 0.252 105 N C 0.779 176.238 175.510 -0.084 0.000 1.118 105 N CA -0.498 52.460 53.050 -0.154 0.000 0.945 105 N CB 0.267 38.558 38.487 -0.326 0.000 1.147 105 N HN 0.006 nan 8.380 nan 0.000 0.495 106 K N 2.742 123.119 120.400 -0.038 0.000 2.358 106 K HA 0.015 4.336 4.320 0.001 0.000 0.200 106 K C 1.356 177.892 176.600 -0.107 0.000 1.030 106 K CA -0.051 56.247 56.287 0.018 0.000 1.097 106 K CB 0.421 33.006 32.500 0.142 0.000 0.862 106 K HN 0.561 nan 8.250 nan 0.000 0.534 107 R N 0.100 120.382 120.500 -0.362 0.000 2.073 107 R HA -0.092 4.249 4.340 0.001 0.000 0.229 107 R C 1.948 178.131 176.300 -0.194 0.000 1.120 107 R CA 1.009 56.710 56.100 -0.666 0.000 0.967 107 R CB -0.200 29.632 30.300 -0.781 0.000 0.862 107 R HN 0.127 nan 8.270 nan 0.000 0.436 108 Y N 1.034 121.226 120.300 -0.180 0.000 2.081 108 Y HA -0.289 4.262 4.550 0.001 0.000 0.280 108 Y C 2.374 178.263 175.900 -0.018 0.000 1.163 108 Y CA 2.389 60.459 58.100 -0.051 0.000 1.135 108 Y CB -0.182 38.252 38.460 -0.044 0.000 0.970 108 Y HN 0.102 nan 8.280 nan 0.000 0.498 109 S N 0.374 116.108 115.700 0.058 0.000 2.370 109 S HA -0.286 4.185 4.470 0.001 0.000 0.226 109 S C 2.190 176.749 174.600 -0.068 0.000 1.033 109 S CA 1.203 59.391 58.200 -0.021 0.000 1.011 109 S CB -0.894 62.330 63.200 0.039 0.000 0.852 109 S HN 0.639 nan 8.310 nan 0.000 0.457 110 A N 1.464 124.273 122.820 -0.018 0.000 1.969 110 A HA 0.211 4.532 4.320 0.001 0.000 0.218 110 A C 2.348 180.003 177.584 0.119 0.000 1.169 110 A CA 1.531 53.597 52.037 0.047 0.000 0.635 110 A CB -0.983 18.138 19.000 0.201 0.000 0.810 110 A HN 0.517 nan 8.150 nan 0.000 0.445 111 A N -0.198 122.653 122.820 0.051 0.000 1.902 111 A HA -0.141 4.180 4.320 0.001 0.000 0.217 111 A C 2.137 179.732 177.584 0.018 0.000 1.181 111 A CA 1.686 53.773 52.037 0.083 0.000 0.623 111 A CB -0.405 18.591 19.000 -0.006 0.000 0.818 111 A HN 0.445 nan 8.150 nan 0.000 0.443 112 K N -0.432 119.889 120.400 -0.131 0.000 2.032 112 K HA -0.124 4.197 4.320 0.001 0.000 0.209 112 K C 1.880 178.437 176.600 -0.072 0.000 1.048 112 K CA 1.691 57.899 56.287 -0.133 0.000 0.927 112 K CB -0.427 31.953 32.500 -0.199 0.000 0.712 112 K HN 0.572 nan 8.250 nan 0.000 0.441 113 I N 0.030 120.524 120.570 -0.126 0.000 2.286 113 I HA -0.250 3.921 4.170 0.001 0.000 0.248 113 I C 1.776 177.782 176.117 -0.185 0.000 1.115 113 I CA 1.268 62.447 61.300 -0.202 0.000 1.392 113 I CB -0.218 37.572 38.000 -0.351 0.000 1.065 113 I HN 0.031 nan 8.210 nan 0.000 0.418 114 F N 0.152 120.144 119.950 0.071 0.000 2.710 114 F HA -0.018 4.510 4.527 0.002 0.000 0.298 114 F C 2.529 178.375 175.800 0.077 0.000 1.137 114 F CA 0.501 58.562 58.000 0.102 0.000 1.444 114 F CB -0.490 38.586 39.000 0.127 0.000 1.111 114 F HN -0.080 nan 8.300 nan 0.000 0.580 115 S N -0.994 114.814 115.700 0.179 0.000 2.388 115 S HA -0.083 4.388 4.470 0.001 0.000 0.223 115 S C 1.056 175.705 174.600 0.082 0.000 1.034 115 S CA 0.380 58.648 58.200 0.113 0.000 0.963 115 S CB -0.385 62.852 63.200 0.062 0.000 0.827 115 S HN 0.280 nan 8.310 nan 0.000 0.481 116 S N 3.304 119.037 115.700 0.055 0.000 3.074 116 S HA -0.014 4.456 4.470 0.001 0.000 0.359 116 S C -1.811 172.827 174.600 0.063 0.000 1.207 116 S CA -0.855 57.371 58.200 0.043 0.000 1.061 116 S CB 0.483 63.696 63.200 0.021 0.000 0.769 116 S HN 0.064 nan 8.310 nan 0.000 0.512 117 P HA -0.091 nan 4.420 nan 0.000 0.221 117 P C 1.381 178.718 177.300 0.061 0.000 1.150 117 P CA 0.872 64.007 63.100 0.059 0.000 0.800 117 P CB 0.015 31.741 31.700 0.044 0.000 0.787 118 E N -0.279 119.956 120.200 0.058 0.000 2.358 118 E HA -0.041 4.310 4.350 0.001 0.000 0.195 118 E C 1.658 178.306 176.600 0.079 0.000 1.010 118 E CA 0.827 57.262 56.400 0.058 0.000 0.856 118 E CB -1.114 28.615 29.700 0.049 0.000 0.795 118 E HN 0.101 nan 8.360 nan 0.000 0.504 119 V N 1.980 121.953 119.914 0.097 0.000 2.300 119 V HA -0.078 4.043 4.120 0.001 0.000 0.241 119 V C 2.693 178.888 176.094 0.168 0.000 1.034 119 V CA 1.597 63.981 62.300 0.140 0.000 1.021 119 V CB -0.817 31.085 31.823 0.132 0.000 0.662 119 V HN 0.390 nan 8.190 nan 0.000 0.458 120 A N 0.305 123.222 122.820 0.162 0.000 1.927 120 A HA -0.280 4.041 4.320 0.001 0.000 0.220 120 A C 2.336 179.989 177.584 0.114 0.000 1.185 120 A CA 2.614 54.746 52.037 0.157 0.000 0.639 120 A CB -0.854 18.223 19.000 0.128 0.000 0.820 120 A HN 0.632 nan 8.150 nan 0.000 0.451 121 A N -1.251 121.620 122.820 0.084 0.000 2.015 121 A HA -0.071 4.250 4.320 0.001 0.000 0.219 121 A C 1.912 179.518 177.584 0.036 0.000 1.163 121 A CA 1.434 53.503 52.037 0.054 0.000 0.646 121 A CB -0.283 18.742 19.000 0.042 0.000 0.806 121 A HN 0.477 nan 8.150 nan 0.000 0.448 122 E N -0.469 119.762 120.200 0.050 0.000 2.358 122 E HA -0.056 4.294 4.350 0.001 0.000 0.195 122 E C -0.124 176.468 176.600 -0.013 0.000 1.010 122 E CA 0.229 56.639 56.400 0.017 0.000 0.856 122 E CB -0.123 29.606 29.700 0.048 0.000 0.795 122 E HN 0.665 nan 8.360 nan 0.000 0.504 123 E N 1.199 121.433 120.200 0.058 0.000 2.369 123 E HA -0.154 4.197 4.350 0.001 0.000 0.165 123 E C -2.408 174.220 176.600 0.047 0.000 1.622 123 E CA -0.266 56.182 56.400 0.080 0.000 0.660 123 E CB -0.294 29.425 29.700 0.031 0.000 1.085 123 E HN 0.087 nan 8.360 nan 0.000 0.346 124 P HA 0.160 nan 4.420 nan 0.000 0.274 124 P C -0.599 176.842 177.300 0.235 0.000 1.231 124 P CA -0.011 63.136 63.100 0.078 0.000 0.790 124 P CB 0.436 32.320 31.700 0.307 0.000 0.951 125 W N 1.751 122.851 121.300 -0.333 0.000 2.656 125 W HA 0.417 5.078 4.660 0.001 0.000 0.327 125 W C -0.915 175.385 176.519 -0.366 0.000 1.041 125 W CA -0.031 57.174 57.345 -0.233 0.000 1.229 125 W CB 0.936 30.288 29.460 -0.179 0.000 1.397 125 W HN 0.287 nan 8.180 nan 0.000 0.479 126 Y N 1.195 121.602 120.300 0.178 0.000 2.391 126 Y HA 0.638 5.188 4.550 0.001 0.000 0.341 126 Y C 0.699 176.577 175.900 -0.037 0.000 0.965 126 Y CA -1.342 56.818 58.100 0.101 0.000 1.067 126 Y CB 2.135 40.650 38.460 0.092 0.000 1.199 126 Y HN 0.485 nan 8.280 nan 0.000 0.450 127 G N 3.191 112.033 108.800 0.071 0.000 2.437 127 G HA2 0.550 4.511 3.960 0.001 0.000 0.315 127 G HA3 0.550 4.511 3.960 0.001 0.000 0.315 127 G C -1.465 173.432 174.900 -0.006 0.000 1.210 127 G CA -0.542 44.542 45.100 -0.027 0.000 0.943 127 G HN 0.612 nan 8.290 nan 0.000 0.471 128 I N -0.038 120.511 120.570 -0.034 0.000 2.441 128 I HA 0.597 4.768 4.170 0.001 0.000 0.295 128 I C -0.443 175.592 176.117 -0.137 0.000 0.994 128 I CA -0.918 60.335 61.300 -0.078 0.000 1.144 128 I CB 1.973 39.899 38.000 -0.124 0.000 1.314 128 I HN 0.410 nan 8.210 nan 0.000 0.445 129 E N 5.450 125.558 120.200 -0.153 0.000 2.063 129 E HA 0.223 4.574 4.350 0.001 0.000 0.265 129 E C -1.097 175.293 176.600 -0.349 0.000 0.919 129 E CA -0.590 55.682 56.400 -0.213 0.000 0.756 129 E CB 1.104 30.724 29.700 -0.132 0.000 1.120 129 E HN 0.512 nan 8.360 nan 0.000 0.414 130 Q N 3.208 122.676 119.800 -0.554 0.000 2.337 130 Q HA 0.094 4.435 4.340 0.001 0.000 0.255 130 Q C -0.883 174.898 176.000 -0.364 0.000 0.997 130 Q CA 0.190 55.636 55.803 -0.594 0.000 0.925 130 Q CB 0.543 28.653 28.738 -1.046 0.000 1.212 130 Q HN 0.345 nan 8.270 nan 0.000 0.436 131 E N 3.393 123.488 120.200 -0.175 0.000 2.242 131 E HA 0.468 4.819 4.350 0.001 0.000 0.275 131 E C -1.031 175.635 176.600 0.110 0.000 1.002 131 E CA -0.702 55.641 56.400 -0.094 0.000 0.841 131 E CB 1.112 30.712 29.700 -0.165 0.000 1.109 131 E HN 0.657 nan 8.360 nan 0.000 0.394 132 Y N -2.095 118.183 120.300 -0.037 0.000 2.705 132 Y HA 0.633 5.184 4.550 0.001 0.000 0.332 132 Y C -0.912 174.925 175.900 -0.105 0.000 1.221 132 Y CA -1.179 56.857 58.100 -0.107 0.000 1.059 132 Y CB 1.270 39.608 38.460 -0.203 0.000 1.298 132 Y HN 0.216 nan 8.280 nan 0.000 0.459 133 T N 2.440 116.952 114.554 -0.071 0.000 2.876 133 T HA 0.594 4.945 4.350 0.001 0.000 0.289 133 T C -0.924 173.727 174.700 -0.082 0.000 1.014 133 T CA -0.715 61.301 62.100 -0.140 0.000 0.986 133 T CB 1.522 70.260 68.868 -0.217 0.000 1.021 133 T HN 0.615 nan 8.240 nan 0.000 0.458 134 L N 3.040 124.225 121.223 -0.063 0.000 2.309 134 L HA 0.658 4.999 4.340 0.001 0.000 0.282 134 L C -0.670 176.096 176.870 -0.174 0.000 1.036 134 L CA -0.885 53.922 54.840 -0.054 0.000 0.806 134 L CB 1.032 43.123 42.059 0.054 0.000 1.220 134 L HN 0.366 nan 8.230 nan 0.000 0.429 135 L N 2.549 123.671 121.223 -0.167 0.000 2.388 135 L HA 0.426 4.766 4.340 0.001 0.000 0.264 135 L C -0.565 176.226 176.870 -0.132 0.000 0.998 135 L CA -0.807 53.911 54.840 -0.202 0.000 0.817 135 L CB 2.421 44.360 42.059 -0.199 0.000 1.338 135 L HN 0.580 nan 8.230 nan 0.000 0.414 136 Q N 2.334 122.065 119.800 -0.114 0.000 2.313 136 Q HA 0.123 4.464 4.340 0.001 0.000 0.266 136 Q C -0.256 175.710 176.000 -0.056 0.000 0.989 136 Q CA 0.056 55.820 55.803 -0.066 0.000 0.890 136 Q CB 1.258 29.976 28.738 -0.033 0.000 1.200 136 Q HN 0.281 nan 8.270 nan 0.000 0.396 137 K N 2.536 122.904 120.400 -0.054 0.000 2.485 137 K HA -0.187 4.134 4.320 0.001 0.000 0.277 137 K C -0.289 176.284 176.600 -0.044 0.000 0.990 137 K CA 0.478 56.733 56.287 -0.052 0.000 0.994 137 K CB 0.393 32.863 32.500 -0.050 0.000 0.906 137 K HN 0.678 nan 8.250 nan 0.000 0.488 138 D N 0.178 120.552 120.400 -0.044 0.000 3.164 138 D HA -0.238 4.403 4.640 0.001 0.000 0.194 138 D C 1.142 177.417 176.300 -0.042 0.000 1.437 138 D CA 2.607 56.582 54.000 -0.041 0.000 2.125 138 D CB -1.190 39.586 40.800 -0.040 0.000 1.321 138 D HN 0.812 nan 8.370 nan 0.000 0.465 139 T N -2.253 112.278 114.554 -0.039 0.000 3.014 139 T HA 0.055 4.406 4.350 0.001 0.000 0.263 139 T C 0.888 175.583 174.700 -0.008 0.000 1.078 139 T CA 1.302 63.375 62.100 -0.044 0.000 1.135 139 T CB 0.068 68.907 68.868 -0.048 0.000 0.895 139 T HN 0.196 nan 8.240 nan 0.000 0.480 140 N N 0.058 118.757 118.700 -0.001 0.000 2.776 140 N HA -0.122 4.619 4.740 0.001 0.000 0.250 140 N C -0.877 174.665 175.510 0.052 0.000 1.112 140 N CA 0.694 53.740 53.050 -0.005 0.000 0.733 140 N CB -1.775 36.704 38.487 -0.014 0.000 1.097 140 N HN 0.774 nan 8.380 nan 0.000 0.558 141 W N 0.551 121.696 121.300 -0.258 0.000 2.551 141 W HA 0.396 5.056 4.660 0.001 0.000 0.330 141 W C -2.299 173.939 176.519 -0.469 0.000 1.063 141 W CA -1.945 55.181 57.345 -0.365 0.000 1.222 141 W CB 1.448 30.745 29.460 -0.273 0.000 1.349 141 W HN -0.134 nan 8.180 nan 0.000 0.536 142 P HA -0.067 nan 4.420 nan 0.000 0.265 142 P C 0.034 176.896 177.300 -0.729 0.000 1.193 142 P CA 0.318 62.716 63.100 -1.171 0.000 0.765 142 P CB 0.451 30.749 31.700 -2.336 0.000 0.823 143 L N 3.302 124.292 121.223 -0.389 0.000 2.601 143 L HA -0.019 4.322 4.340 0.001 0.000 0.277 143 L C 1.525 178.228 176.870 -0.278 0.000 1.219 143 L CA 1.614 56.333 54.840 -0.201 0.000 0.915 143 L CB -0.718 41.308 42.059 -0.056 0.000 1.160 143 L HN 0.854 nan 8.230 nan 0.000 0.494 144 G N 2.954 111.530 108.800 -0.372 0.000 2.241 144 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 144 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 144 G C -0.359 174.215 174.900 -0.544 0.000 0.998 144 G CA -0.154 44.383 45.100 -0.938 0.000 0.621 144 G HN 0.566 nan 8.290 nan 0.000 0.519 145 W N 3.047 124.016 121.300 -0.552 0.000 2.261 145 W HA 0.582 5.243 4.660 0.001 0.000 0.323 145 W C -1.485 174.974 176.519 -0.101 0.000 1.243 145 W CA -2.278 54.858 57.345 -0.347 0.000 1.210 145 W CB 0.168 29.299 29.460 -0.548 0.000 1.149 145 W HN 0.034 nan 8.180 nan 0.000 0.562 146 P HA 0.232 nan 4.420 nan 0.000 0.277 146 P C -0.404 177.017 177.300 0.202 0.000 1.240 146 P CA -0.210 62.972 63.100 0.137 0.000 0.798 146 P CB 1.085 32.833 31.700 0.080 0.000 0.979 147 I N 0.802 121.400 120.570 0.048 0.000 2.496 147 I HA 0.270 4.441 4.170 0.001 0.000 0.285 147 I C 1.538 177.496 176.117 -0.265 0.000 1.080 147 I CA 0.485 61.696 61.300 -0.148 0.000 1.404 147 I CB -0.524 37.384 38.000 -0.153 0.000 1.403 147 I HN 0.691 nan 8.210 nan 0.000 0.539 148 G N 3.770 112.197 108.800 -0.621 0.000 2.221 148 G HA2 -0.005 3.956 3.960 0.001 0.000 0.265 148 G HA3 -0.005 3.956 3.960 0.001 0.000 0.265 148 G C 0.166 174.924 174.900 -0.236 0.000 1.041 148 G CA 0.045 44.840 45.100 -0.509 0.000 0.807 148 G HN 1.271 nan 8.290 nan 0.000 0.502 149 G N -1.850 106.870 108.800 -0.132 0.000 2.606 149 G HA2 0.805 4.766 3.960 0.001 0.000 0.300 149 G HA3 0.805 4.766 3.960 0.001 0.000 0.300 149 G C -1.291 173.594 174.900 -0.025 0.000 1.360 149 G CA -0.842 44.276 45.100 0.031 0.000 0.783 149 G HN 0.605 nan 8.290 nan 0.000 0.484 150 F N 0.413 120.469 119.950 0.177 0.000 2.613 150 F HA 0.668 5.195 4.527 0.001 0.000 0.314 150 F C -1.823 173.853 175.800 -0.206 0.000 1.075 150 F CA -1.441 56.499 58.000 -0.099 0.000 0.945 150 F CB 2.329 41.359 39.000 0.049 0.000 1.310 150 F HN 0.340 nan 8.300 nan 0.000 0.467 151 P HA 0.285 nan 4.420 nan 0.000 0.289 151 P C -0.157 177.209 177.300 0.111 0.000 1.299 151 P CA -0.328 62.680 63.100 -0.154 0.000 0.766 151 P CB 0.407 31.857 31.700 -0.417 0.000 1.226 152 G N 0.219 109.145 108.800 0.209 0.000 2.690 152 G HA2 0.298 4.259 3.960 0.001 0.000 0.239 152 G HA3 0.298 4.259 3.960 0.001 0.000 0.239 152 G C -2.338 172.741 174.900 0.298 0.000 1.233 152 G CA -0.598 44.627 45.100 0.209 0.000 0.847 152 G HN 0.369 nan 8.290 nan 0.000 0.588 153 P HA 0.104 nan 4.420 nan 0.000 0.272 153 P C 0.077 177.465 177.300 0.147 0.000 1.230 153 P CA -0.301 62.814 63.100 0.026 0.000 0.788 153 P CB 0.486 32.128 31.700 -0.097 0.000 0.949 154 Q N -0.042 119.823 119.800 0.109 0.000 2.414 154 Q HA 0.294 4.635 4.340 0.001 0.000 0.288 154 Q C 1.082 177.110 176.000 0.048 0.000 1.086 154 Q CA 1.452 57.403 55.803 0.246 0.000 0.943 154 Q CB -0.042 28.791 28.738 0.159 0.000 1.282 154 Q HN 0.835 nan 8.270 nan 0.000 0.438 155 G N 1.413 110.220 108.800 0.012 0.000 4.241 155 G HA2 -0.148 3.813 3.960 0.001 0.000 0.193 155 G HA3 -0.148 3.813 3.960 0.001 0.000 0.193 155 G C -1.827 172.975 174.900 -0.163 0.000 1.789 155 G CA -0.043 45.005 45.100 -0.087 0.000 1.025 155 G HN 0.619 nan 8.290 nan 0.000 0.346 156 P HA 0.279 nan 4.420 nan 0.000 0.249 156 P C 0.746 177.840 177.300 -0.343 0.000 1.229 156 P CA 0.471 63.347 63.100 -0.374 0.000 0.788 156 P CB -0.185 31.254 31.700 -0.435 0.000 1.072 157 Y N -1.455 118.848 120.300 0.006 0.000 2.269 157 Y HA 0.001 4.551 4.550 0.001 0.000 0.294 157 Y C 1.348 177.196 175.900 -0.086 0.000 1.120 157 Y CA -0.438 57.629 58.100 -0.056 0.000 1.159 157 Y CB -0.920 37.527 38.460 -0.023 0.000 1.024 157 Y HN -0.183 nan 8.280 nan 0.000 0.532 158 Y N 1.307 121.615 120.300 0.013 0.000 2.804 158 Y HA -0.065 4.486 4.550 0.002 0.000 0.338 158 Y C 0.750 176.607 175.900 -0.072 0.000 1.252 158 Y CA -0.592 57.476 58.100 -0.053 0.000 1.576 158 Y CB -0.226 38.221 38.460 -0.022 0.000 1.223 158 Y HN 0.393 nan 8.280 nan 0.000 0.536 159 C N 3.932 122.875 119.300 -0.596 0.000 4.259 159 C HA -0.210 4.250 4.460 0.001 0.000 0.294 159 C C 1.270 176.149 174.990 -0.185 0.000 1.459 159 C CA 0.543 59.303 59.018 -0.430 0.000 2.016 159 C CB -2.438 24.994 27.740 -0.514 0.000 1.274 159 C HN 1.243 nan 8.230 nan 0.000 0.792 160 G N -0.418 108.292 108.800 -0.150 0.000 2.547 160 G HA2 0.731 4.692 3.960 0.001 0.000 0.291 160 G HA3 0.731 4.692 3.960 0.001 0.000 0.291 160 G C -0.498 174.370 174.900 -0.052 0.000 1.211 160 G CA -0.121 44.929 45.100 -0.083 0.000 0.950 160 G HN 1.120 nan 8.290 nan 0.000 0.504 161 I N -2.986 117.562 120.570 -0.036 0.000 2.865 161 I HA 0.906 5.077 4.170 0.001 0.000 0.302 161 I C 0.117 176.219 176.117 -0.026 0.000 1.140 161 I CA -0.814 60.478 61.300 -0.013 0.000 1.021 161 I CB 2.250 40.253 38.000 0.004 0.000 1.233 161 I HN 1.355 nan 8.210 nan 0.000 0.427 162 G N 2.327 111.117 108.800 -0.017 0.000 2.484 162 G HA2 0.269 4.230 3.960 0.001 0.000 0.685 162 G HA3 0.269 4.230 3.960 0.001 0.000 0.685 162 G C 0.082 174.964 174.900 -0.030 0.000 1.294 162 G CA -0.214 44.877 45.100 -0.014 0.000 0.879 162 G HN 1.385 nan 8.290 nan 0.000 0.646 163 A N -0.258 122.568 122.820 0.010 0.000 2.015 163 A HA 0.156 4.477 4.320 0.001 0.000 0.219 163 A C 1.916 179.541 177.584 0.068 0.000 1.163 163 A CA 2.403 54.468 52.037 0.045 0.000 0.646 163 A CB -0.359 18.691 19.000 0.085 0.000 0.806 163 A HN 1.182 nan 8.150 nan 0.000 0.448 164 E N 0.069 120.306 120.200 0.061 0.000 2.479 164 E HA 0.073 4.423 4.350 0.001 0.000 0.193 164 E C 1.256 177.909 176.600 0.089 0.000 1.049 164 E CA 0.755 57.251 56.400 0.160 0.000 0.870 164 E CB 0.022 29.807 29.700 0.142 0.000 0.944 164 E HN 0.671 nan 8.360 nan 0.000 0.492 165 K N -0.144 120.159 120.400 -0.162 0.000 2.367 165 K HA 0.206 4.526 4.320 0.001 0.000 0.198 165 K C 0.442 176.703 176.600 -0.564 0.000 1.132 165 K CA 0.390 56.589 56.287 -0.148 0.000 0.941 165 K CB 0.799 33.251 32.500 -0.081 0.000 1.052 165 K HN 0.006 nan 8.250 nan 0.000 0.507 166 S N 1.308 116.594 115.700 -0.691 0.000 2.669 166 S HA 0.466 4.937 4.470 0.001 0.000 0.315 166 S C -1.242 173.147 174.600 -0.353 0.000 1.106 166 S CA -0.840 57.112 58.200 -0.413 0.000 1.107 166 S CB 0.098 63.259 63.200 -0.066 0.000 0.990 166 S HN 0.062 nan 8.310 nan 0.000 0.471 167 F N 3.170 123.312 119.950 0.319 0.000 2.361 167 F HA 0.634 5.162 4.527 0.002 0.000 0.364 167 F C 1.401 177.411 175.800 0.350 0.000 1.120 167 F CA -0.504 57.664 58.000 0.281 0.000 1.102 167 F CB 1.184 40.293 39.000 0.182 0.000 1.183 167 F HN 0.860 nan 8.300 nan 0.000 0.476 168 G N 2.305 111.284 108.800 0.298 0.000 2.130 168 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 168 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 168 G C 1.362 176.127 174.900 -0.225 0.000 0.999 168 G CA 0.149 45.282 45.100 0.055 0.000 0.686 168 G HN 0.656 nan 8.290 nan 0.000 0.515 169 R N 0.083 120.484 120.500 -0.166 0.000 2.117 169 R HA -0.142 4.199 4.340 0.001 0.000 0.243 169 R C 2.135 178.289 176.300 -0.242 0.000 1.143 169 R CA 2.126 58.026 56.100 -0.335 0.000 0.968 169 R CB -0.339 29.930 30.300 -0.053 0.000 0.863 169 R HN 0.416 nan 8.270 nan 0.000 0.444 170 D N 0.394 120.722 120.400 -0.120 0.000 2.412 170 D HA -0.263 4.378 4.640 0.001 0.000 0.191 170 D C 1.753 177.987 176.300 -0.110 0.000 1.019 170 D CA 2.117 56.066 54.000 -0.084 0.000 0.866 170 D CB -0.304 40.467 40.800 -0.049 0.000 0.966 170 D HN 0.292 nan 8.370 nan 0.000 0.459 171 I N -0.206 120.275 120.570 -0.149 0.000 2.179 171 I HA -0.241 3.930 4.170 0.001 0.000 0.242 171 I C 2.422 178.451 176.117 -0.148 0.000 1.088 171 I CA 0.578 61.798 61.300 -0.132 0.000 1.357 171 I CB -0.150 37.764 38.000 -0.144 0.000 1.051 171 I HN -0.047 nan 8.210 nan 0.000 0.409 172 V N 0.509 120.243 119.914 -0.300 0.000 2.255 172 V HA -0.321 3.800 4.120 0.001 0.000 0.247 172 V C 2.072 178.139 176.094 -0.045 0.000 1.051 172 V CA 2.083 64.231 62.300 -0.254 0.000 1.018 172 V CB -0.711 30.745 31.823 -0.611 0.000 0.641 172 V HN 0.400 nan 8.190 nan 0.000 0.445 173 D N 0.071 120.438 120.400 -0.055 0.000 2.178 173 D HA -0.105 4.536 4.640 0.001 0.000 0.201 173 D C 2.175 178.497 176.300 0.036 0.000 0.980 173 D CA 1.526 55.552 54.000 0.044 0.000 0.842 173 D CB -0.193 40.608 40.800 0.002 0.000 0.948 173 D HN 0.452 nan 8.370 nan 0.000 0.472 174 A N 0.446 123.265 122.820 -0.001 0.000 1.858 174 A HA -0.224 4.097 4.320 0.001 0.000 0.216 174 A C 2.119 179.702 177.584 -0.001 0.000 1.190 174 A CA 1.609 53.636 52.037 -0.017 0.000 0.617 174 A CB -0.939 18.050 19.000 -0.017 0.000 0.827 174 A HN 0.361 nan 8.150 nan 0.000 0.443 175 H N -2.048 116.975 119.070 -0.078 0.000 2.290 175 H HA -0.230 4.327 4.556 0.001 0.000 0.298 175 H C 1.988 177.278 175.328 -0.064 0.000 1.087 175 H CA 2.287 58.263 56.048 -0.119 0.000 1.291 175 H CB -0.508 29.142 29.762 -0.186 0.000 1.369 175 H HN 0.666 nan 8.280 nan 0.000 0.492 176 Y N 1.449 121.693 120.300 -0.093 0.000 2.069 176 Y HA -0.305 4.246 4.550 0.002 0.000 0.278 176 Y C 2.741 178.541 175.900 -0.168 0.000 1.175 176 Y CA 1.772 59.800 58.100 -0.121 0.000 1.134 176 Y CB 0.089 38.537 38.460 -0.020 0.000 0.965 176 Y HN 0.223 nan 8.280 nan 0.000 0.498 177 K N -0.179 120.223 120.400 0.003 0.000 2.062 177 K HA -0.138 4.183 4.320 0.001 0.000 0.205 177 K C 2.319 178.860 176.600 -0.099 0.000 1.051 177 K CA 0.752 56.982 56.287 -0.094 0.000 0.941 177 K CB -0.324 32.104 32.500 -0.120 0.000 0.719 177 K HN 0.362 nan 8.250 nan 0.000 0.440 178 A N 1.576 124.290 122.820 -0.178 0.000 1.869 178 A HA -0.270 4.051 4.320 0.001 0.000 0.218 178 A C 2.507 179.971 177.584 -0.201 0.000 1.203 178 A CA 1.956 53.837 52.037 -0.260 0.000 0.638 178 A CB -1.285 17.492 19.000 -0.371 0.000 0.831 178 A HN 0.437 nan 8.150 nan 0.000 0.450 179 C N -0.988 118.122 119.300 -0.317 0.000 2.413 179 C HA -0.117 4.344 4.460 0.001 0.000 0.277 179 C C 2.674 177.600 174.990 -0.105 0.000 1.228 179 C CA 1.137 59.979 59.018 -0.294 0.000 1.731 179 C CB -1.662 25.799 27.740 -0.465 0.000 2.042 179 C HN 0.645 nan 8.230 nan 0.000 0.468 180 L N -0.506 120.699 121.223 -0.031 0.000 2.013 180 L HA -0.253 4.088 4.340 0.001 0.000 0.212 180 L C 2.505 179.385 176.870 0.017 0.000 1.073 180 L CA 2.258 57.103 54.840 0.008 0.000 0.753 180 L CB -0.862 41.200 42.059 0.005 0.000 0.890 180 L HN 0.481 nan 8.230 nan 0.000 0.432 181 Y N 0.456 120.696 120.300 -0.099 0.000 2.181 181 Y HA -0.281 4.269 4.550 0.001 0.000 0.288 181 Y C 2.432 178.299 175.900 -0.054 0.000 1.146 181 Y CA 1.460 59.508 58.100 -0.085 0.000 1.164 181 Y CB -0.201 38.188 38.460 -0.118 0.000 0.982 181 Y HN 0.111 nan 8.280 nan 0.000 0.515 182 A N -0.217 122.648 122.820 0.075 0.000 2.015 182 A HA 0.142 4.463 4.320 0.001 0.000 0.219 182 A C 1.986 179.624 177.584 0.091 0.000 1.163 182 A CA 1.502 53.576 52.037 0.062 0.000 0.646 182 A CB -1.299 17.719 19.000 0.030 0.000 0.806 182 A HN 1.109 nan 8.150 nan 0.000 0.448 183 G N -1.785 107.046 108.800 0.053 0.000 2.143 183 G HA2 -0.126 3.835 3.960 0.001 0.000 0.175 183 G HA3 -0.126 3.835 3.960 0.001 0.000 0.175 183 G C -0.058 174.946 174.900 0.174 0.000 1.004 183 G CA -0.082 45.081 45.100 0.106 0.000 0.671 183 G HN 0.307 nan 8.290 nan 0.000 0.512 184 I N 1.218 121.819 120.570 0.052 0.000 2.556 184 I HA 0.126 4.297 4.170 0.001 0.000 0.284 184 I C 0.731 176.850 176.117 0.004 0.000 1.114 184 I CA -0.586 60.701 61.300 -0.021 0.000 1.418 184 I CB 0.774 38.666 38.000 -0.179 0.000 1.394 184 I HN 0.146 nan 8.210 nan 0.000 0.552 185 N N 6.984 125.694 118.700 0.017 0.000 2.671 185 N HA 0.134 4.875 4.740 0.001 0.000 0.274 185 N C -0.591 174.920 175.510 0.002 0.000 1.188 185 N CA 0.053 53.103 53.050 -0.001 0.000 1.065 185 N CB -0.149 38.320 38.487 -0.029 0.000 1.415 185 N HN 0.579 nan 8.380 nan 0.000 0.511 186 I N 1.988 122.571 120.570 0.022 0.000 2.336 186 I HA 0.197 4.368 4.170 0.001 0.000 0.292 186 I C 0.979 177.131 176.117 0.058 0.000 0.991 186 I CA -0.185 61.135 61.300 0.032 0.000 1.227 186 I CB 0.951 38.947 38.000 -0.008 0.000 1.366 186 I HN 0.480 nan 8.210 nan 0.000 0.466 187 S N 4.808 120.524 115.700 0.025 0.000 2.492 187 S HA 0.549 5.019 4.470 0.001 0.000 0.218 187 S C 0.660 175.286 174.600 0.044 0.000 1.016 187 S CA 0.201 58.422 58.200 0.035 0.000 0.916 187 S CB 0.329 63.529 63.200 0.001 0.000 0.791 187 S HN 0.964 nan 8.310 nan 0.000 0.513 188 G N 0.801 109.562 108.800 -0.065 0.000 2.316 188 G HA2 0.452 4.413 3.960 0.001 0.000 0.296 188 G HA3 0.452 4.413 3.960 0.001 0.000 0.296 188 G C -1.561 173.220 174.900 -0.199 0.000 1.399 188 G CA -0.554 44.475 45.100 -0.120 0.000 0.833 188 G HN 0.758 nan 8.290 nan 0.000 0.565 189 I N -1.891 118.594 120.570 -0.143 0.000 3.174 189 I HA 0.990 5.161 4.170 0.001 0.000 0.313 189 I C -0.920 175.249 176.117 0.086 0.000 1.155 189 I CA -1.412 59.881 61.300 -0.011 0.000 0.977 189 I CB 2.848 40.823 38.000 -0.042 0.000 1.248 189 I HN 0.960 nan 8.210 nan 0.000 0.453 190 N N 0.383 119.170 118.700 0.146 0.000 2.935 190 N HA 0.497 5.238 4.740 0.001 0.000 0.248 190 N C -0.917 174.615 175.510 0.036 0.000 1.276 190 N CA -0.794 52.298 53.050 0.069 0.000 0.906 190 N CB 1.190 39.634 38.487 -0.071 0.000 1.564 190 N HN 0.999 nan 8.380 nan 0.000 0.500 191 G N 0.193 108.858 108.800 -0.225 0.000 2.378 191 G HA2 0.327 4.288 3.960 0.001 0.000 0.255 191 G HA3 0.327 4.288 3.960 0.001 0.000 0.255 191 G C -0.373 174.187 174.900 -0.566 0.000 1.270 191 G CA -0.197 44.400 45.100 -0.838 0.000 0.876 191 G HN 0.549 nan 8.290 nan 0.000 0.521 192 E N 0.841 120.730 120.200 -0.519 0.000 2.504 192 E HA 0.211 4.562 4.350 0.001 0.000 0.253 192 E C 1.641 178.227 176.600 -0.023 0.000 1.151 192 E CA -0.769 55.535 56.400 -0.160 0.000 0.972 192 E CB 1.547 31.166 29.700 -0.135 0.000 1.247 192 E HN 0.129 nan 8.360 nan 0.000 0.519 193 V N 0.542 120.535 119.914 0.131 0.000 2.427 193 V HA -0.126 3.995 4.120 0.001 0.000 0.248 193 V C 1.527 177.749 176.094 0.213 0.000 1.051 193 V CA 1.269 63.686 62.300 0.195 0.000 1.048 193 V CB -0.247 31.662 31.823 0.144 0.000 0.666 193 V HN 0.534 nan 8.190 nan 0.000 0.456 194 M N 3.166 122.843 119.600 0.129 0.000 2.146 194 M HA 0.333 4.814 4.480 0.001 0.000 0.357 194 M C -2.540 173.743 176.300 -0.029 0.000 1.261 194 M CA -1.888 53.508 55.300 0.160 0.000 1.106 194 M CB 1.610 34.310 32.600 0.165 0.000 1.612 194 M HN -0.039 nan 8.290 nan 0.000 0.470 195 P HA 0.107 nan 4.420 nan 0.000 0.267 195 P C 0.450 177.816 177.300 0.110 0.000 1.209 195 P CA 1.033 63.935 63.100 -0.329 0.000 0.763 195 P CB 0.528 31.743 31.700 -0.808 0.000 0.816 196 G N 1.756 110.625 108.800 0.114 0.000 2.176 196 G HA2 -0.221 3.739 3.960 0.001 0.000 0.232 196 G HA3 -0.221 3.739 3.960 0.001 0.000 0.232 196 G C -0.019 174.867 174.900 -0.023 0.000 0.986 196 G CA -0.109 45.075 45.100 0.140 0.000 0.643 196 G HN 0.703 nan 8.290 nan 0.000 0.522 197 Q N -0.505 119.153 119.800 -0.237 0.000 2.293 197 Q HA 0.628 4.968 4.340 0.001 0.000 0.261 197 Q C -0.685 174.975 176.000 -0.566 0.000 0.960 197 Q CA -1.004 54.619 55.803 -0.300 0.000 0.882 197 Q CB 1.129 29.735 28.738 -0.220 0.000 1.275 197 Q HN 0.325 nan 8.270 nan 0.000 0.445 198 W N 1.285 122.225 121.300 -0.601 0.000 3.055 198 W HA 0.544 5.205 4.660 0.001 0.000 0.340 198 W C -0.695 175.466 176.519 -0.597 0.000 1.180 198 W CA -0.528 56.479 57.345 -0.565 0.000 1.077 198 W CB 1.509 30.653 29.460 -0.527 0.000 1.479 198 W HN 0.574 nan 8.180 nan 0.000 0.593 199 E N 0.980 121.215 120.200 0.058 0.000 2.352 199 E HA 0.471 4.822 4.350 0.001 0.000 0.280 199 E C -1.841 174.897 176.600 0.229 0.000 0.930 199 E CA -0.689 55.736 56.400 0.043 0.000 0.765 199 E CB 1.833 31.507 29.700 -0.043 0.000 1.219 199 E HN 0.281 nan 8.360 nan 0.000 0.434 200 F N 0.521 120.548 119.950 0.128 0.000 2.603 200 F HA 0.638 5.166 4.527 0.001 0.000 0.317 200 F C -1.205 174.589 175.800 -0.011 0.000 1.066 200 F CA -0.874 57.141 58.000 0.025 0.000 0.941 200 F CB 1.406 40.433 39.000 0.046 0.000 1.291 200 F HN 0.227 nan 8.300 nan 0.000 0.472 201 Q N 1.573 121.443 119.800 0.117 0.000 2.333 201 Q HA 0.625 4.965 4.340 0.001 0.000 0.267 201 Q C -1.251 174.818 176.000 0.115 0.000 1.012 201 Q CA -0.962 54.854 55.803 0.022 0.000 0.824 201 Q CB 2.620 31.355 28.738 -0.005 0.000 1.290 201 Q HN 0.663 nan 8.270 nan 0.000 0.449 202 V N 3.076 123.034 119.914 0.072 0.000 2.320 202 V HA 0.404 4.525 4.120 0.001 0.000 0.265 202 V C 0.842 176.928 176.094 -0.013 0.000 1.048 202 V CA -0.323 62.011 62.300 0.057 0.000 0.865 202 V CB 0.349 32.204 31.823 0.052 0.000 1.043 202 V HN 0.899 nan 8.190 nan 0.000 0.474 203 G N 6.777 115.560 108.800 -0.030 0.000 2.593 203 G HA2 0.196 4.157 3.960 0.001 0.000 0.279 203 G HA3 0.196 4.157 3.960 0.001 0.000 0.279 203 G C -2.432 172.382 174.900 -0.143 0.000 1.329 203 G CA -0.835 44.216 45.100 -0.080 0.000 1.036 203 G HN 0.576 nan 8.290 nan 0.000 0.555 204 P HA 0.241 nan 4.420 nan 0.000 0.269 204 P C -0.731 176.288 177.300 -0.469 0.000 1.263 204 P CA 0.183 63.046 63.100 -0.396 0.000 0.813 204 P CB 0.870 32.193 31.700 -0.628 0.000 0.868 205 S N 1.925 117.471 115.700 -0.257 0.000 2.513 205 S HA 0.440 4.911 4.470 0.001 0.000 0.299 205 S C -0.180 174.392 174.600 -0.046 0.000 1.087 205 S CA -0.803 57.297 58.200 -0.166 0.000 1.012 205 S CB 1.565 64.728 63.200 -0.062 0.000 1.044 205 S HN 0.363 nan 8.310 nan 0.000 0.485 206 V N 2.597 122.489 119.914 -0.037 0.000 2.461 206 V HA 0.760 4.880 4.120 0.001 0.000 0.275 206 V C 0.988 177.083 176.094 0.001 0.000 1.047 206 V CA 0.719 63.080 62.300 0.101 0.000 0.955 206 V CB -0.164 31.746 31.823 0.144 0.000 0.988 206 V HN 1.207 nan 8.190 nan 0.000 0.471 207 G N 5.161 113.949 108.800 -0.020 0.000 2.702 207 G HA2 -0.418 3.543 3.960 0.001 0.000 0.342 207 G HA3 -0.418 3.543 3.960 0.001 0.000 0.342 207 G C 0.716 175.014 174.900 -1.003 0.000 1.258 207 G CA 1.244 45.806 45.100 -0.897 0.000 0.990 207 G HN 1.352 nan 8.290 nan 0.000 0.548 208 I N 2.128 122.254 120.570 -0.741 0.000 2.286 208 I HA -0.087 4.084 4.170 0.001 0.000 0.248 208 I C 3.113 179.224 176.117 -0.011 0.000 1.115 208 I CA 2.677 63.845 61.300 -0.220 0.000 1.392 208 I CB -0.489 37.541 38.000 0.049 0.000 1.065 208 I HN 0.779 nan 8.210 nan 0.000 0.418 209 S N -1.407 114.278 115.700 -0.024 0.000 2.442 209 S HA -0.175 4.296 4.470 0.001 0.000 0.236 209 S C 2.177 176.806 174.600 0.049 0.000 1.007 209 S CA 1.308 59.545 58.200 0.061 0.000 0.965 209 S CB -0.924 62.305 63.200 0.047 0.000 0.773 209 S HN 0.524 nan 8.310 nan 0.000 0.504 210 S N 1.931 117.614 115.700 -0.028 0.000 2.344 210 S HA -0.006 4.465 4.470 0.001 0.000 0.217 210 S C 2.163 176.710 174.600 -0.087 0.000 1.033 210 S CA 1.623 59.789 58.200 -0.056 0.000 1.017 210 S CB -1.471 61.669 63.200 -0.099 0.000 0.941 210 S HN 0.747 nan 8.310 nan 0.000 0.430 211 G N 1.334 110.076 108.800 -0.097 0.000 2.513 211 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 211 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 211 G C 1.186 175.987 174.900 -0.165 0.000 1.160 211 G CA 1.441 46.393 45.100 -0.247 0.000 0.767 211 G HN 0.542 nan 8.290 nan 0.000 0.571 212 D N 0.197 120.714 120.400 0.195 0.000 2.104 212 D HA -0.085 4.556 4.640 0.001 0.000 0.194 212 D C 2.693 179.102 176.300 0.183 0.000 0.994 212 D CA 1.070 55.254 54.000 0.307 0.000 0.830 212 D CB -0.340 40.681 40.800 0.368 0.000 0.959 212 D HN 0.429 nan 8.370 nan 0.000 0.452 213 Q N 0.015 119.878 119.800 0.106 0.000 2.079 213 Q HA -0.071 4.270 4.340 0.001 0.000 0.200 213 Q C 2.390 178.340 176.000 -0.083 0.000 0.974 213 Q CA 0.615 56.404 55.803 -0.024 0.000 0.840 213 Q CB 0.074 28.823 28.738 0.017 0.000 0.898 213 Q HN 0.111 nan 8.270 nan 0.000 0.430 214 V N -0.301 119.545 119.914 -0.113 0.000 2.287 214 V HA -0.278 3.843 4.120 0.001 0.000 0.248 214 V C 1.663 177.634 176.094 -0.206 0.000 1.053 214 V CA 1.942 64.131 62.300 -0.185 0.000 1.027 214 V CB -0.600 31.006 31.823 -0.361 0.000 0.646 214 V HN 0.496 nan 8.190 nan 0.000 0.447 215 W N -0.494 120.699 121.300 -0.180 0.000 2.335 215 W HA -0.183 4.478 4.660 0.001 0.000 0.311 215 W C 2.454 178.932 176.519 -0.069 0.000 1.213 215 W CA 1.458 58.715 57.345 -0.146 0.000 1.274 215 W CB -0.671 28.695 29.460 -0.157 0.000 1.148 215 W HN -0.001 nan 8.180 nan 0.000 0.498 216 V N 0.443 120.422 119.914 0.108 0.000 2.407 216 V HA -0.299 3.822 4.120 0.001 0.000 0.248 216 V C 2.282 178.368 176.094 -0.013 0.000 1.055 216 V CA 1.846 64.129 62.300 -0.028 0.000 1.049 216 V CB -1.474 30.112 31.823 -0.395 0.000 0.662 216 V HN 0.260 nan 8.190 nan 0.000 0.455 217 A N 0.097 122.874 122.820 -0.071 0.000 1.902 217 A HA -0.241 4.080 4.320 0.001 0.000 0.217 217 A C 2.372 180.009 177.584 0.088 0.000 1.181 217 A CA 1.903 53.907 52.037 -0.055 0.000 0.623 217 A CB -0.482 18.479 19.000 -0.065 0.000 0.818 217 A HN 0.510 nan 8.150 nan 0.000 0.443 218 R N -2.270 118.297 120.500 0.112 0.000 2.096 218 R HA -0.143 4.198 4.340 0.001 0.000 0.235 218 R C 2.152 178.549 176.300 0.161 0.000 1.127 218 R CA 1.622 57.793 56.100 0.117 0.000 0.968 218 R CB -0.535 29.739 30.300 -0.043 0.000 0.861 218 R HN 0.713 nan 8.270 nan 0.000 0.440 219 Y N 1.517 121.869 120.300 0.088 0.000 2.097 219 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 219 Y C 1.973 177.934 175.900 0.102 0.000 1.152 219 Y CA 1.628 59.776 58.100 0.080 0.000 1.136 219 Y CB -0.199 38.303 38.460 0.071 0.000 0.975 219 Y HN -0.071 nan 8.280 nan 0.000 0.498 220 I N -0.492 120.220 120.570 0.238 0.000 2.208 220 I HA -0.306 3.864 4.170 0.001 0.000 0.245 220 I C 2.348 178.580 176.117 0.191 0.000 1.097 220 I CA 1.321 62.773 61.300 0.252 0.000 1.363 220 I CB -0.525 37.547 38.000 0.121 0.000 1.051 220 I HN 0.333 nan 8.210 nan 0.000 0.413 221 L N 1.052 122.340 121.223 0.108 0.000 1.989 221 L HA -0.261 4.080 4.340 0.001 0.000 0.211 221 L C 2.486 179.275 176.870 -0.135 0.000 1.071 221 L CA 2.071 56.833 54.840 -0.131 0.000 0.749 221 L CB -0.571 41.224 42.059 -0.439 0.000 0.890 221 L HN 0.203 nan 8.230 nan 0.000 0.431 222 E N -1.232 118.893 120.200 -0.126 0.000 2.150 222 E HA -0.199 4.152 4.350 0.001 0.000 0.193 222 E C 2.222 178.687 176.600 -0.225 0.000 0.985 222 E CA 0.607 56.911 56.400 -0.159 0.000 0.814 222 E CB 0.030 29.663 29.700 -0.111 0.000 0.752 222 E HN 0.337 nan 8.360 nan 0.000 0.466 223 R N 0.195 120.506 120.500 -0.315 0.000 2.092 223 R HA -0.084 4.257 4.340 0.001 0.000 0.231 223 R C 2.327 178.468 176.300 -0.265 0.000 1.119 223 R CA 0.886 56.725 56.100 -0.436 0.000 0.970 223 R CB -0.376 29.450 30.300 -0.789 0.000 0.864 223 R HN 0.373 nan 8.270 nan 0.000 0.440 224 I N 0.698 121.232 120.570 -0.060 0.000 2.163 224 I HA -0.251 3.919 4.170 0.001 0.000 0.240 224 I C 2.553 178.633 176.117 -0.061 0.000 1.081 224 I CA 1.812 63.126 61.300 0.024 0.000 1.353 224 I CB -0.750 37.309 38.000 0.099 0.000 1.054 224 I HN 0.257 nan 8.210 nan 0.000 0.407 225 T N -1.409 113.086 114.554 -0.098 0.000 2.699 225 T HA -0.300 4.051 4.350 0.001 0.000 0.268 225 T C 1.704 176.341 174.700 -0.105 0.000 1.036 225 T CA 1.737 63.774 62.100 -0.104 0.000 1.147 225 T CB -0.614 68.178 68.868 -0.127 0.000 0.862 225 T HN 0.449 nan 8.240 nan 0.000 0.446 226 E N 0.940 121.059 120.200 -0.134 0.000 2.070 226 E HA -0.169 4.181 4.350 0.001 0.000 0.197 226 E C 2.218 178.751 176.600 -0.113 0.000 1.004 226 E CA 1.626 57.945 56.400 -0.136 0.000 0.805 226 E CB -0.385 29.206 29.700 -0.181 0.000 0.744 226 E HN 0.683 nan 8.360 nan 0.000 0.451 227 I N 0.819 121.321 120.570 -0.112 0.000 2.208 227 I HA -0.267 3.903 4.170 0.001 0.000 0.245 227 I C 2.481 178.564 176.117 -0.057 0.000 1.097 227 I CA 1.143 62.395 61.300 -0.079 0.000 1.363 227 I CB -0.300 37.668 38.000 -0.053 0.000 1.051 227 I HN 0.189 nan 8.210 nan 0.000 0.413 228 A N 0.298 123.085 122.820 -0.055 0.000 2.168 228 A HA 0.144 4.465 4.320 0.001 0.000 0.215 228 A C 1.829 179.386 177.584 -0.044 0.000 1.152 228 A CA 0.926 52.937 52.037 -0.043 0.000 0.716 228 A CB -0.795 18.179 19.000 -0.044 0.000 0.794 228 A HN 0.617 nan 8.150 nan 0.000 0.465 229 G N -1.496 107.271 108.800 -0.055 0.000 2.225 229 G HA2 -0.113 3.848 3.960 0.001 0.000 0.264 229 G HA3 -0.113 3.848 3.960 0.001 0.000 0.264 229 G C -0.073 174.794 174.900 -0.054 0.000 1.060 229 G CA 0.315 45.384 45.100 -0.052 0.000 0.833 229 G HN 0.932 nan 8.290 nan 0.000 0.498 230 V N -0.813 119.062 119.914 -0.064 0.000 2.962 230 V HA 0.742 4.863 4.120 0.001 0.000 0.313 230 V C 0.312 176.354 176.094 -0.087 0.000 1.099 230 V CA -0.876 61.383 62.300 -0.069 0.000 0.971 230 V CB 2.378 34.166 31.823 -0.059 0.000 1.028 230 V HN 0.339 nan 8.190 nan 0.000 0.430 231 V N 3.203 123.060 119.914 -0.096 0.000 2.547 231 V HA 0.577 4.698 4.120 0.001 0.000 0.299 231 V C -0.355 175.653 176.094 -0.143 0.000 1.040 231 V CA -0.655 61.577 62.300 -0.114 0.000 0.913 231 V CB 1.871 33.631 31.823 -0.106 0.000 0.992 231 V HN 0.648 nan 8.190 nan 0.000 0.449 232 V N 1.909 121.711 119.914 -0.187 0.000 2.532 232 V HA 0.760 4.881 4.120 0.001 0.000 0.295 232 V C 0.181 176.061 176.094 -0.356 0.000 1.041 232 V CA -0.471 61.654 62.300 -0.292 0.000 0.926 232 V CB 1.395 32.939 31.823 -0.465 0.000 0.992 232 V HN 0.985 nan 8.190 nan 0.000 0.457 233 T N -0.123 114.202 114.554 -0.382 0.000 2.856 233 T HA 0.677 5.027 4.350 0.001 0.000 0.283 233 T C -0.261 174.154 174.700 -0.474 0.000 1.008 233 T CA -0.356 61.540 62.100 -0.340 0.000 0.997 233 T CB 1.534 70.300 68.868 -0.169 0.000 0.992 233 T HN 0.346 nan 8.240 nan 0.000 0.454 234 F N 0.042 119.983 119.950 -0.014 0.000 2.641 234 F HA 0.242 4.770 4.527 0.001 0.000 0.302 234 F C 1.371 177.154 175.800 -0.029 0.000 1.098 234 F CA -0.848 57.140 58.000 -0.020 0.000 1.318 234 F CB 0.323 39.297 39.000 -0.042 0.000 1.035 234 F HN 0.615 nan 8.300 nan 0.000 0.551 235 D N 3.577 124.023 120.400 0.077 0.000 2.493 235 D HA -0.032 4.608 4.640 0.001 0.000 0.240 235 D C -1.466 174.850 176.300 0.027 0.000 1.142 235 D CA -1.042 52.984 54.000 0.044 0.000 0.872 235 D CB 1.510 42.312 40.800 0.002 0.000 1.173 235 D HN 0.054 nan 8.370 nan 0.000 0.467 236 P HA -0.065 nan 4.420 nan 0.000 0.223 236 P C 0.106 177.417 177.300 0.018 0.000 1.151 236 P CA 0.890 64.008 63.100 0.029 0.000 0.787 236 P CB 0.384 32.109 31.700 0.042 0.000 0.788 237 K N 0.288 120.696 120.400 0.013 0.000 2.814 237 K HA 0.273 4.594 4.320 0.001 0.000 0.205 237 K C -2.188 174.405 176.600 -0.012 0.000 1.093 237 K CA -1.716 54.576 56.287 0.009 0.000 1.035 237 K CB 0.977 33.500 32.500 0.037 0.000 1.220 237 K HN -0.192 nan 8.250 nan 0.000 0.576 238 P HA 0.021 nan 4.420 nan 0.000 0.221 238 P C -0.056 177.168 177.300 -0.127 0.000 1.155 238 P CA 0.449 63.481 63.100 -0.113 0.000 0.812 238 P CB 0.463 32.044 31.700 -0.198 0.000 0.801 239 I N 1.155 121.657 120.570 -0.114 0.000 2.436 239 I HA 0.371 4.542 4.170 0.001 0.000 0.289 239 I C -2.584 173.609 176.117 0.127 0.000 1.010 239 I CA -3.679 57.585 61.300 -0.060 0.000 1.098 239 I CB 1.275 39.131 38.000 -0.241 0.000 1.266 239 I HN -0.222 nan 8.210 nan 0.000 0.434 240 P HA 0.491 nan 4.420 nan 0.000 0.274 240 P C 0.383 177.870 177.300 0.311 0.000 1.231 240 P CA 0.403 63.630 63.100 0.212 0.000 0.790 240 P CB 0.932 32.743 31.700 0.186 0.000 0.951 241 G N 1.934 110.864 108.800 0.216 0.000 2.466 241 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 241 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 241 G C -0.642 174.293 174.900 0.059 0.000 1.237 241 G CA -0.195 45.000 45.100 0.159 0.000 0.954 241 G HN 0.546 nan 8.290 nan 0.000 0.580 242 D N 1.151 121.437 120.400 -0.190 0.000 2.801 242 D HA 0.471 5.112 4.640 0.001 0.000 0.232 242 D C -0.719 175.076 176.300 -0.841 0.000 1.128 242 D CA 0.224 54.016 54.000 -0.347 0.000 1.003 242 D CB -0.510 40.065 40.800 -0.376 0.000 1.110 242 D HN 0.441 nan 8.370 nan 0.000 0.477 243 W N 0.864 122.023 121.300 -0.235 0.000 3.259 243 W HA 0.299 4.959 4.660 0.001 0.000 0.331 243 W C -0.061 176.228 176.519 -0.382 0.000 1.144 243 W CA -1.286 55.950 57.345 -0.182 0.000 1.227 243 W CB 0.651 30.122 29.460 0.019 0.000 1.371 243 W HN -0.211 nan 8.180 nan 0.000 0.491 244 N N 1.075 119.774 118.700 -0.001 0.000 2.345 244 N HA 0.252 4.993 4.740 0.001 0.000 0.243 244 N C 0.528 176.027 175.510 -0.019 0.000 1.246 244 N CA 0.828 53.846 53.050 -0.053 0.000 0.863 244 N CB 0.578 39.097 38.487 0.053 0.000 1.096 244 N HN 0.621 nan 8.380 nan 0.000 0.446 245 G N -0.722 108.073 108.800 -0.008 0.000 2.543 245 G HA2 0.659 4.620 3.960 0.001 0.000 0.290 245 G HA3 0.659 4.620 3.960 0.001 0.000 0.290 245 G C -1.161 173.741 174.900 0.004 0.000 1.310 245 G CA -0.315 44.791 45.100 0.009 0.000 1.025 245 G HN 0.659 nan 8.290 nan 0.000 0.502 246 A N -1.181 121.637 122.820 -0.003 0.000 2.374 246 A HA 0.858 5.179 4.320 0.001 0.000 0.305 246 A C 0.096 177.662 177.584 -0.030 0.000 1.053 246 A CA 0.101 52.119 52.037 -0.031 0.000 0.726 246 A CB 1.637 20.616 19.000 -0.036 0.000 1.229 246 A HN 1.542 nan 8.150 nan 0.000 0.431 247 G N -0.354 108.388 108.800 -0.097 0.000 2.816 247 G HA2 0.715 4.676 3.960 0.001 0.000 0.288 247 G HA3 0.715 4.676 3.960 0.001 0.000 0.288 247 G C -0.432 174.318 174.900 -0.250 0.000 1.334 247 G CA -0.037 44.989 45.100 -0.124 0.000 0.978 247 G HN 1.717 nan 8.290 nan 0.000 0.493 248 A N 0.320 123.018 122.820 -0.203 0.000 3.165 248 A HA 0.544 4.865 4.320 0.001 0.000 0.331 248 A C -0.057 177.447 177.584 -0.134 0.000 1.034 248 A CA -0.559 51.337 52.037 -0.235 0.000 0.906 248 A CB -0.787 18.068 19.000 -0.241 0.000 1.054 248 A HN 0.720 nan 8.150 nan 0.000 0.484 249 H N 0.852 119.873 119.070 -0.082 0.000 3.094 249 H HA 0.148 4.705 4.556 0.001 0.000 0.320 249 H C 0.075 175.372 175.328 -0.052 0.000 1.000 249 H CA 0.652 56.676 56.048 -0.039 0.000 1.413 249 H CB 0.551 30.317 29.762 0.008 0.000 1.405 249 H HN 0.388 nan 8.280 nan 0.000 0.586 250 T N 4.777 119.387 114.554 0.094 0.000 2.756 250 T HA 0.154 4.505 4.350 0.001 0.000 0.290 250 T C 0.235 174.983 174.700 0.080 0.000 0.985 250 T CA -1.031 61.107 62.100 0.062 0.000 0.955 250 T CB 0.342 69.228 68.868 0.029 0.000 0.930 250 T HN 0.552 nan 8.240 nan 0.000 0.451 251 N N 2.586 121.329 118.700 0.072 0.000 2.509 251 N HA 0.393 5.134 4.740 0.001 0.000 0.287 251 N C -1.203 174.336 175.510 0.049 0.000 1.121 251 N CA -0.382 52.685 53.050 0.028 0.000 0.977 251 N CB 1.938 40.373 38.487 -0.087 0.000 1.167 251 N HN 0.685 nan 8.380 nan 0.000 0.476 252 Y N 0.128 120.274 120.300 -0.257 0.000 2.513 252 Y HA 0.333 4.884 4.550 0.001 0.000 0.340 252 Y C -1.067 174.725 175.900 -0.180 0.000 1.055 252 Y CA -0.615 57.286 58.100 -0.332 0.000 1.020 252 Y CB 1.445 39.598 38.460 -0.511 0.000 1.301 252 Y HN 0.638 nan 8.280 nan 0.000 0.453 253 S N 2.406 117.749 115.700 -0.596 0.000 2.537 253 S HA 0.688 5.159 4.470 0.001 0.000 0.270 253 S C -0.971 173.211 174.600 -0.696 0.000 1.142 253 S CA -0.523 57.371 58.200 -0.509 0.000 0.870 253 S CB 1.614 64.747 63.200 -0.112 0.000 1.112 253 S HN 0.848 nan 8.310 nan 0.000 0.466 254 T N -0.859 113.383 114.554 -0.521 0.000 2.952 254 T HA 0.571 4.922 4.350 0.001 0.000 0.286 254 T C 0.954 175.453 174.700 -0.334 0.000 1.024 254 T CA -0.403 61.473 62.100 -0.374 0.000 1.029 254 T CB 1.451 70.196 68.868 -0.205 0.000 1.094 254 T HN 0.681 nan 8.240 nan 0.000 0.515 255 E N 1.496 121.516 120.200 -0.300 0.000 2.095 255 E HA -0.245 4.106 4.350 0.001 0.000 0.212 255 E C 2.185 178.673 176.600 -0.186 0.000 1.044 255 E CA 2.703 58.942 56.400 -0.268 0.000 0.857 255 E CB -0.819 28.782 29.700 -0.166 0.000 0.764 255 E HN 0.801 nan 8.360 nan 0.000 0.462 256 S N -0.843 114.784 115.700 -0.121 0.000 2.474 256 S HA -0.116 4.355 4.470 0.001 0.000 0.235 256 S C 2.044 176.604 174.600 -0.066 0.000 0.997 256 S CA 1.255 59.410 58.200 -0.075 0.000 0.949 256 S CB -0.260 62.915 63.200 -0.042 0.000 0.766 256 S HN 0.256 nan 8.310 nan 0.000 0.517 257 M N 1.354 120.901 119.600 -0.090 0.000 2.288 257 M HA 0.069 4.550 4.480 0.001 0.000 0.266 257 M C 2.091 178.364 176.300 -0.044 0.000 1.072 257 M CA 0.938 56.212 55.300 -0.044 0.000 1.132 257 M CB -0.095 32.486 32.600 -0.033 0.000 1.386 257 M HN 0.408 nan 8.290 nan 0.000 0.432 258 R N -0.314 120.120 120.500 -0.110 0.000 2.334 258 R HA 0.234 4.575 4.340 0.001 0.000 0.216 258 R C 0.621 176.876 176.300 -0.075 0.000 0.905 258 R CA 0.031 56.072 56.100 -0.098 0.000 1.064 258 R CB 0.112 30.299 30.300 -0.189 0.000 1.046 258 R HN 0.144 nan 8.270 nan 0.000 0.508 259 K N 1.417 121.775 120.400 -0.069 0.000 2.177 259 K HA 0.115 4.435 4.320 0.001 0.000 0.238 259 K C -0.407 176.183 176.600 -0.017 0.000 1.015 259 K CA -0.762 55.498 56.287 -0.044 0.000 0.922 259 K CB 0.988 33.457 32.500 -0.051 0.000 1.127 259 K HN -0.229 nan 8.250 nan 0.000 0.469 260 E N 0.082 120.277 120.200 -0.009 0.000 2.608 260 E HA -0.007 4.344 4.350 0.001 0.000 0.259 260 E C 0.107 176.714 176.600 0.013 0.000 0.951 260 E CA 1.712 58.115 56.400 0.004 0.000 0.945 260 E CB 0.086 29.789 29.700 0.004 0.000 0.916 260 E HN 0.702 nan 8.360 nan 0.000 0.477 261 G N 3.139 111.958 108.800 0.030 0.000 2.356 261 G HA2 -0.275 3.686 3.960 0.001 0.000 0.296 261 G HA3 -0.275 3.686 3.960 0.001 0.000 0.296 261 G C 0.906 175.837 174.900 0.052 0.000 1.022 261 G CA 0.572 45.701 45.100 0.049 0.000 0.961 261 G HN 0.749 nan 8.290 nan 0.000 0.510 262 G N -0.843 107.991 108.800 0.057 0.000 2.484 262 G HA2 -0.056 3.905 3.960 0.001 0.000 0.218 262 G HA3 -0.056 3.905 3.960 0.001 0.000 0.218 262 G C 1.315 176.285 174.900 0.116 0.000 1.130 262 G CA 1.302 46.435 45.100 0.054 0.000 0.784 262 G HN 0.559 nan 8.290 nan 0.000 0.543 263 Y N 1.890 122.178 120.300 -0.020 0.000 2.256 263 Y HA -0.115 4.436 4.550 0.002 0.000 0.288 263 Y C 2.547 178.420 175.900 -0.045 0.000 1.155 263 Y CA 1.236 59.322 58.100 -0.024 0.000 1.203 263 Y CB -0.038 38.419 38.460 -0.006 0.000 0.980 263 Y HN 0.201 nan 8.280 nan 0.000 0.530 264 E N -0.425 119.760 120.200 -0.024 0.000 2.077 264 E HA -0.141 4.210 4.350 0.001 0.000 0.193 264 E C 2.453 178.987 176.600 -0.110 0.000 0.989 264 E CA 1.560 57.887 56.400 -0.122 0.000 0.800 264 E CB -0.701 28.959 29.700 -0.066 0.000 0.746 264 E HN 0.409 nan 8.360 nan 0.000 0.452 265 V N 1.447 121.333 119.914 -0.047 0.000 2.407 265 V HA -0.225 3.895 4.120 0.001 0.000 0.248 265 V C 2.464 178.521 176.094 -0.062 0.000 1.055 265 V CA 1.306 63.583 62.300 -0.038 0.000 1.049 265 V CB -0.603 31.216 31.823 -0.006 0.000 0.662 265 V HN 0.146 nan 8.190 nan 0.000 0.455 266 I N -0.009 120.531 120.570 -0.050 0.000 2.099 266 I HA -0.280 3.891 4.170 0.001 0.000 0.239 266 I C 2.689 178.590 176.117 -0.359 0.000 1.066 266 I CA 1.878 63.108 61.300 -0.117 0.000 1.324 266 I CB -0.442 37.603 38.000 0.074 0.000 1.037 266 I HN 0.250 nan 8.210 nan 0.000 0.401 267 K N 0.749 120.912 120.400 -0.394 0.000 2.063 267 K HA -0.193 4.128 4.320 0.001 0.000 0.208 267 K C 2.196 178.567 176.600 -0.381 0.000 1.048 267 K CA 1.643 57.617 56.287 -0.523 0.000 0.928 267 K CB -0.321 31.913 32.500 -0.444 0.000 0.713 267 K HN 0.359 nan 8.250 nan 0.000 0.442 268 A N 1.387 124.062 122.820 -0.242 0.000 1.930 268 A HA -0.050 4.271 4.320 0.001 0.000 0.217 268 A C 2.348 179.848 177.584 -0.139 0.000 1.175 268 A CA 1.624 53.567 52.037 -0.157 0.000 0.627 268 A CB -0.517 18.426 19.000 -0.095 0.000 0.815 268 A HN 0.330 nan 8.150 nan 0.000 0.443 269 A N 0.170 122.897 122.820 -0.154 0.000 1.873 269 A HA -0.054 4.267 4.320 0.001 0.000 0.215 269 A C 2.087 179.549 177.584 -0.203 0.000 1.186 269 A CA 1.405 53.388 52.037 -0.091 0.000 0.616 269 A CB -0.619 18.383 19.000 0.003 0.000 0.823 269 A HN 0.472 nan 8.150 nan 0.000 0.442 270 I N -0.566 119.737 120.570 -0.445 0.000 2.151 270 I HA -0.296 3.875 4.170 0.001 0.000 0.243 270 I C 2.585 178.527 176.117 -0.291 0.000 1.080 270 I CA 1.861 62.895 61.300 -0.443 0.000 1.339 270 I CB -0.346 37.183 38.000 -0.785 0.000 1.039 270 I HN 0.324 nan 8.210 nan 0.000 0.409 271 E N 1.499 121.533 120.200 -0.277 0.000 2.070 271 E HA -0.233 4.118 4.350 0.001 0.000 0.197 271 E C 2.076 178.588 176.600 -0.147 0.000 1.004 271 E CA 1.627 57.913 56.400 -0.190 0.000 0.805 271 E CB -0.084 29.539 29.700 -0.128 0.000 0.744 271 E HN 0.327 nan 8.360 nan 0.000 0.451 272 K N -0.205 120.159 120.400 -0.061 0.000 2.097 272 K HA -0.100 4.221 4.320 0.001 0.000 0.206 272 K C 2.344 178.896 176.600 -0.081 0.000 1.049 272 K CA 1.067 57.407 56.287 0.088 0.000 0.933 272 K CB -0.239 32.387 32.500 0.211 0.000 0.717 272 K HN 0.217 nan 8.250 nan 0.000 0.442 273 L N 1.264 122.385 121.223 -0.169 0.000 2.093 273 L HA -0.164 4.176 4.340 0.001 0.000 0.208 273 L C 2.634 179.203 176.870 -0.501 0.000 1.085 273 L CA 1.150 55.839 54.840 -0.252 0.000 0.755 273 L CB -0.318 41.748 42.059 0.011 0.000 0.904 273 L HN 0.173 nan 8.230 nan 0.000 0.435 274 K N 0.492 120.395 120.400 -0.828 0.000 2.152 274 K HA -0.191 4.130 4.320 0.001 0.000 0.206 274 K C 1.996 178.290 176.600 -0.509 0.000 1.048 274 K CA 1.306 56.876 56.287 -1.194 0.000 0.933 274 K CB -0.021 31.940 32.500 -0.898 0.000 0.721 274 K HN 0.292 nan 8.250 nan 0.000 0.447 275 L N -0.204 120.842 121.223 -0.295 0.000 2.270 275 L HA -0.017 4.324 4.340 0.001 0.000 0.210 275 L C 1.621 178.383 176.870 -0.180 0.000 1.104 275 L CA 0.650 55.413 54.840 -0.127 0.000 0.804 275 L CB 0.008 42.115 42.059 0.081 0.000 0.937 275 L HN 0.033 nan 8.230 nan 0.000 0.450 276 R N -1.447 118.855 120.500 -0.330 0.000 2.633 276 R HA 0.076 4.417 4.340 0.001 0.000 0.348 276 R C 1.414 177.521 176.300 -0.320 0.000 1.100 276 R CA -0.147 55.710 56.100 -0.405 0.000 1.068 276 R CB -0.014 29.873 30.300 -0.688 0.000 1.351 276 R HN 0.318 nan 8.270 nan 0.000 0.575 277 H N 1.870 120.779 119.070 -0.268 0.000 2.267 277 H HA -0.168 4.389 4.556 0.001 0.000 0.297 277 H C 1.573 176.860 175.328 -0.069 0.000 1.080 277 H CA 1.944 57.931 56.048 -0.102 0.000 1.278 277 H CB 0.504 30.293 29.762 0.045 0.000 1.365 277 H HN -0.039 nan 8.280 nan 0.000 0.489 278 K N 0.492 120.930 120.400 0.064 0.000 2.077 278 K HA -0.185 4.136 4.320 0.001 0.000 0.213 278 K C 2.239 178.795 176.600 -0.073 0.000 1.051 278 K CA 2.352 58.646 56.287 0.013 0.000 0.929 278 K CB -0.064 32.459 32.500 0.038 0.000 0.715 278 K HN 0.603 nan 8.250 nan 0.000 0.451 279 E N -1.470 118.682 120.200 -0.080 0.000 2.318 279 E HA -0.133 4.218 4.350 0.001 0.000 0.193 279 E C 1.775 178.338 176.600 -0.062 0.000 0.998 279 E CA 0.848 57.210 56.400 -0.063 0.000 0.859 279 E CB -0.362 29.300 29.700 -0.063 0.000 0.812 279 E HN 0.567 nan 8.360 nan 0.000 0.492 280 H N 0.904 119.764 119.070 -0.349 0.000 2.299 280 H HA -0.028 4.528 4.556 0.001 0.000 0.302 280 H C 2.193 177.083 175.328 -0.730 0.000 1.078 280 H CA 1.001 56.684 56.048 -0.608 0.000 1.323 280 H CB 0.252 29.566 29.762 -0.747 0.000 1.381 280 H HN 0.067 nan 8.280 nan 0.000 0.498 281 I N 1.260 121.550 120.570 -0.466 0.000 2.145 281 I HA -0.286 3.884 4.170 0.001 0.000 0.244 281 I C 2.772 178.831 176.117 -0.097 0.000 1.075 281 I CA 1.273 62.404 61.300 -0.282 0.000 1.332 281 I CB -1.371 36.476 38.000 -0.255 0.000 1.033 281 I HN 0.219 nan 8.210 nan 0.000 0.410 282 A N 0.086 122.853 122.820 -0.087 0.000 2.076 282 A HA 0.001 4.322 4.320 0.001 0.000 0.220 282 A C 2.147 179.738 177.584 0.012 0.000 1.160 282 A CA 1.837 53.860 52.037 -0.022 0.000 0.653 282 A CB -0.478 18.508 19.000 -0.023 0.000 0.801 282 A HN 0.468 nan 8.150 nan 0.000 0.455 283 A N -2.913 119.916 122.820 0.016 0.000 2.508 283 A HA 0.421 4.741 4.320 0.001 0.000 0.257 283 A C 0.880 178.591 177.584 0.211 0.000 1.226 283 A CA -0.323 51.759 52.037 0.076 0.000 0.947 283 A CB -0.186 18.833 19.000 0.031 0.000 1.079 283 A HN 0.525 nan 8.150 nan 0.000 0.531 284 Y N 0.927 121.201 120.300 -0.043 0.000 2.496 284 Y HA 0.349 4.900 4.550 0.002 0.000 0.313 284 Y C 1.277 177.167 175.900 -0.017 0.000 1.184 284 Y CA 0.219 58.297 58.100 -0.036 0.000 1.275 284 Y CB 0.112 38.558 38.460 -0.024 0.000 1.103 284 Y HN 0.509 nan 8.280 nan 0.000 0.513 285 G N 1.812 110.677 108.800 0.108 0.000 2.712 285 G HA2 -0.184 3.776 3.960 0.001 0.000 0.686 285 G HA3 -0.184 3.776 3.960 0.001 0.000 0.686 285 G C -0.850 174.090 174.900 0.065 0.000 1.181 285 G CA -0.861 44.274 45.100 0.058 0.000 0.762 285 G HN 0.356 nan 8.290 nan 0.000 0.641 286 E N 0.751 120.985 120.200 0.056 0.000 2.277 286 E HA 0.619 4.969 4.350 0.001 0.000 0.274 286 E C 1.145 177.776 176.600 0.053 0.000 1.022 286 E CA -0.366 56.066 56.400 0.054 0.000 0.853 286 E CB 1.617 31.347 29.700 0.049 0.000 1.086 286 E HN 2.413 nan 8.360 nan 0.000 0.397 287 G N 2.699 111.530 108.800 0.052 0.000 2.175 287 G HA2 -0.383 3.578 3.960 0.001 0.000 0.244 287 G HA3 -0.383 3.578 3.960 0.001 0.000 0.244 287 G C 0.747 175.682 174.900 0.059 0.000 0.982 287 G CA 0.381 45.512 45.100 0.052 0.000 0.641 287 G HN 0.745 nan 8.290 nan 0.000 0.527 288 N N 0.461 119.200 118.700 0.065 0.000 2.272 288 N HA -0.100 4.641 4.740 0.001 0.000 0.185 288 N C 1.973 177.530 175.510 0.078 0.000 1.014 288 N CA 1.560 54.656 53.050 0.076 0.000 0.870 288 N CB -0.072 38.471 38.487 0.092 0.000 0.975 288 N HN 0.669 nan 8.380 nan 0.000 0.433 289 E N 0.409 120.652 120.200 0.071 0.000 2.209 289 E HA -0.183 4.168 4.350 0.001 0.000 0.196 289 E C 1.563 178.206 176.600 0.073 0.000 0.993 289 E CA 0.989 57.432 56.400 0.071 0.000 0.819 289 E CB -0.054 29.683 29.700 0.062 0.000 0.745 289 E HN 0.393 nan 8.360 nan 0.000 0.477 290 R N 0.093 120.635 120.500 0.070 0.000 2.200 290 R HA 0.133 4.474 4.340 0.001 0.000 0.208 290 R C 2.271 178.620 176.300 0.080 0.000 1.033 290 R CA 0.763 56.906 56.100 0.072 0.000 1.000 290 R CB -0.030 30.308 30.300 0.063 0.000 0.906 290 R HN 0.092 nan 8.270 nan 0.000 0.462 291 R N 1.062 121.610 120.500 0.081 0.000 2.055 291 R HA 0.094 4.435 4.340 0.001 0.000 0.221 291 R C 0.338 176.703 176.300 0.108 0.000 1.154 291 R CA 0.392 56.546 56.100 0.090 0.000 0.975 291 R CB 0.016 30.365 30.300 0.081 0.000 0.869 291 R HN 0.022 nan 8.270 nan 0.000 0.437 292 L N 2.962 124.248 121.223 0.105 0.000 2.536 292 L HA 0.089 4.430 4.340 0.001 0.000 0.282 292 L C 0.579 177.507 176.870 0.096 0.000 1.174 292 L CA -0.008 54.897 54.840 0.108 0.000 0.989 292 L CB 0.963 43.093 42.059 0.118 0.000 1.311 292 L HN 0.500 nan 8.230 nan 0.000 0.455 293 T N -3.310 111.300 114.554 0.093 0.000 2.975 293 T HA 0.281 4.632 4.350 0.001 0.000 0.261 293 T C 1.328 176.056 174.700 0.046 0.000 0.984 293 T CA 0.374 62.519 62.100 0.076 0.000 0.911 293 T CB 1.016 69.940 68.868 0.094 0.000 1.127 293 T HN 0.645 nan 8.240 nan 0.000 0.514 294 G N 1.530 110.355 108.800 0.041 0.000 2.234 294 G HA2 -0.210 3.751 3.960 0.001 0.000 0.235 294 G HA3 -0.210 3.751 3.960 0.001 0.000 0.235 294 G C 0.202 175.087 174.900 -0.024 0.000 0.997 294 G CA -0.134 44.971 45.100 0.009 0.000 0.623 294 G HN 0.692 nan 8.290 nan 0.000 0.514 295 R N -0.540 119.936 120.500 -0.041 0.000 2.691 295 R HA 0.620 4.961 4.340 0.001 0.000 0.259 295 R C 0.718 176.974 176.300 -0.074 0.000 1.048 295 R CA -0.507 55.493 56.100 -0.167 0.000 1.086 295 R CB 0.335 30.422 30.300 -0.355 0.000 1.166 295 R HN 0.385 nan 8.270 nan 0.000 0.526 296 H N 1.438 120.506 119.070 -0.003 0.000 2.770 296 H HA -0.156 4.401 4.556 0.001 0.000 0.309 296 H C -0.677 174.664 175.328 0.021 0.000 1.206 296 H CA 1.077 57.130 56.048 0.008 0.000 1.147 296 H CB -1.566 28.214 29.762 0.030 0.000 1.422 296 H HN 0.885 nan 8.280 nan 0.000 0.420 297 E N -1.876 118.368 120.200 0.073 0.000 2.637 297 E HA -0.193 4.158 4.350 0.001 0.000 0.265 297 E C 0.314 176.957 176.600 0.071 0.000 1.073 297 E CA 1.023 57.456 56.400 0.054 0.000 0.778 297 E CB -1.410 28.324 29.700 0.057 0.000 1.362 297 E HN 0.776 nan 8.360 nan 0.000 0.413 298 T N -3.196 111.400 114.554 0.070 0.000 2.926 298 T HA 0.805 5.156 4.350 0.001 0.000 0.289 298 T C -0.116 174.608 174.700 0.040 0.000 1.054 298 T CA -0.413 61.731 62.100 0.073 0.000 1.015 298 T CB 2.402 71.333 68.868 0.106 0.000 1.167 298 T HN 0.369 nan 8.240 nan 0.000 0.526 299 A N 0.733 123.578 122.820 0.042 0.000 2.325 299 A HA 0.645 4.966 4.320 0.001 0.000 0.333 299 A C -0.183 177.435 177.584 0.057 0.000 1.155 299 A CA -0.721 51.331 52.037 0.025 0.000 0.814 299 A CB 0.642 19.637 19.000 -0.008 0.000 1.206 299 A HN 1.000 nan 8.150 nan 0.000 0.482 300 D N 0.847 121.274 120.400 0.045 0.000 2.525 300 D HA 0.073 4.714 4.640 0.001 0.000 0.235 300 D C 1.226 177.592 176.300 0.110 0.000 1.137 300 D CA 0.328 54.367 54.000 0.065 0.000 0.868 300 D CB 0.259 41.084 40.800 0.042 0.000 1.180 300 D HN 0.365 nan 8.370 nan 0.000 0.465 301 I N 2.062 122.711 120.570 0.132 0.000 2.264 301 I HA -0.232 3.939 4.170 0.001 0.000 0.248 301 I C 1.790 178.070 176.117 0.272 0.000 1.111 301 I CA 0.839 62.256 61.300 0.195 0.000 1.382 301 I CB -0.481 37.603 38.000 0.140 0.000 1.060 301 I HN 0.363 nan 8.210 nan 0.000 0.418 302 N N 0.606 119.400 118.700 0.158 0.000 2.300 302 N HA -0.030 4.711 4.740 0.001 0.000 0.179 302 N C 1.109 176.648 175.510 0.048 0.000 1.016 302 N CA 1.374 54.500 53.050 0.126 0.000 0.876 302 N CB -0.279 38.255 38.487 0.079 0.000 0.979 302 N HN 0.555 nan 8.380 nan 0.000 0.432 303 T N -1.940 112.621 114.554 0.011 0.000 2.918 303 T HA 0.455 4.806 4.350 0.001 0.000 0.283 303 T C -0.404 174.197 174.700 -0.165 0.000 1.001 303 T CA -0.785 61.285 62.100 -0.050 0.000 1.041 303 T CB 1.498 70.359 68.868 -0.012 0.000 1.028 303 T HN 0.031 nan 8.240 nan 0.000 0.511 304 F N 1.765 121.520 119.950 -0.324 0.000 2.495 304 F HA 0.619 5.147 4.527 0.002 0.000 0.327 304 F C -0.288 175.483 175.800 -0.048 0.000 1.103 304 F CA -0.294 57.543 58.000 -0.271 0.000 0.949 304 F CB 1.665 40.465 39.000 -0.334 0.000 1.142 304 F HN 1.003 nan 8.300 nan 0.000 0.457 305 S N 5.562 121.061 115.700 -0.336 0.000 2.579 305 S HA 0.688 5.159 4.470 0.001 0.000 0.272 305 S C -1.578 172.960 174.600 -0.103 0.000 1.141 305 S CA -0.843 57.311 58.200 -0.077 0.000 0.843 305 S CB 2.061 65.219 63.200 -0.071 0.000 1.122 305 S HN 0.967 nan 8.310 nan 0.000 0.468 306 W N 0.323 121.583 121.300 -0.066 0.000 3.062 306 W HA 0.837 5.498 4.660 0.001 0.000 0.336 306 W C -0.609 175.914 176.519 0.006 0.000 1.224 306 W CA -0.803 56.521 57.345 -0.036 0.000 1.159 306 W CB 0.974 30.468 29.460 0.056 0.000 1.454 306 W HN 1.294 nan 8.180 nan 0.000 0.569 307 G N -0.315 108.491 108.800 0.011 0.000 2.488 307 G HA2 0.404 4.365 3.960 0.001 0.000 0.301 307 G HA3 0.404 4.365 3.960 0.001 0.000 0.301 307 G C -1.168 173.778 174.900 0.077 0.000 1.339 307 G CA -0.231 44.749 45.100 -0.200 0.000 0.803 307 G HN 0.464 nan 8.290 nan 0.000 0.482 308 V N 0.510 120.436 119.914 0.021 0.000 2.284 308 V HA 0.318 4.438 4.120 0.001 0.000 0.236 308 V C 2.528 178.660 176.094 0.063 0.000 1.044 308 V CA 2.078 64.436 62.300 0.096 0.000 1.019 308 V CB -0.227 31.641 31.823 0.075 0.000 0.657 308 V HN 1.154 nan 8.190 nan 0.000 0.465 309 A N 0.618 123.452 122.820 0.023 0.000 2.684 309 A HA 0.267 4.587 4.320 0.001 0.000 0.288 309 A C 0.503 178.090 177.584 0.006 0.000 1.337 309 A CA -0.083 51.965 52.037 0.018 0.000 0.946 309 A CB -0.798 18.206 19.000 0.006 0.000 1.093 309 A HN 0.437 nan 8.150 nan 0.000 0.543 310 N N 0.706 119.411 118.700 0.008 0.000 2.469 310 N HA 0.179 4.920 4.740 0.001 0.000 0.239 310 N C 0.701 176.204 175.510 -0.012 0.000 1.053 310 N CA -0.225 52.817 53.050 -0.013 0.000 0.937 310 N CB 0.342 38.809 38.487 -0.034 0.000 1.163 310 N HN 0.339 nan 8.380 nan 0.000 0.509 311 R N 1.583 122.072 120.500 -0.019 0.000 2.323 311 R HA 0.076 4.417 4.340 0.001 0.000 0.198 311 R C 1.356 177.641 176.300 -0.024 0.000 0.988 311 R CA 0.635 56.720 56.100 -0.024 0.000 1.041 311 R CB 0.256 30.543 30.300 -0.022 0.000 0.926 311 R HN 0.514 nan 8.270 nan 0.000 0.476 312 G N -0.212 108.571 108.800 -0.029 0.000 2.985 312 G HA2 0.195 4.156 3.960 0.001 0.000 0.209 312 G HA3 0.195 4.156 3.960 0.001 0.000 0.209 312 G C 0.173 175.053 174.900 -0.035 0.000 1.165 312 G CA 0.079 45.161 45.100 -0.030 0.000 0.776 312 G HN 0.269 nan 8.290 nan 0.000 0.541 313 A N -0.570 122.227 122.820 -0.037 0.000 2.269 313 A HA 0.712 5.033 4.320 0.001 0.000 0.327 313 A C 1.383 178.927 177.584 -0.067 0.000 1.112 313 A CA -0.029 51.976 52.037 -0.054 0.000 0.865 313 A CB 1.155 20.136 19.000 -0.033 0.000 1.227 313 A HN 0.044 nan 8.150 nan 0.000 0.498 314 S N -1.178 114.425 115.700 -0.161 0.000 2.395 314 S HA 0.093 4.564 4.470 0.001 0.000 0.225 314 S C 0.548 175.080 174.600 -0.114 0.000 1.027 314 S CA 0.936 59.010 58.200 -0.210 0.000 0.965 314 S CB -0.074 62.813 63.200 -0.522 0.000 0.812 314 S HN 0.504 nan 8.310 nan 0.000 0.482 315 V N 0.935 120.810 119.914 -0.064 0.000 2.823 315 V HA 0.558 4.679 4.120 0.001 0.000 0.312 315 V C -0.352 175.875 176.094 0.222 0.000 1.072 315 V CA -1.012 61.385 62.300 0.162 0.000 0.937 315 V CB 2.088 34.076 31.823 0.275 0.000 1.013 315 V HN 0.223 nan 8.190 nan 0.000 0.430 316 R N 2.211 122.857 120.500 0.244 0.000 2.628 316 R HA 0.810 5.151 4.340 0.001 0.000 0.288 316 R C -2.208 174.251 176.300 0.264 0.000 0.980 316 R CA -0.435 55.796 56.100 0.218 0.000 0.891 316 R CB 2.241 32.606 30.300 0.108 0.000 1.188 316 R HN 0.488 nan 8.270 nan 0.000 0.450 317 V N 3.444 123.510 119.914 0.254 0.000 2.409 317 V HA 0.436 4.556 4.120 0.001 0.000 0.291 317 V C 0.765 176.889 176.094 0.050 0.000 1.020 317 V CA -0.665 61.746 62.300 0.184 0.000 0.848 317 V CB 1.434 33.425 31.823 0.280 0.000 0.990 317 V HN 0.979 nan 8.190 nan 0.000 0.430 318 G N 3.765 112.519 108.800 -0.077 0.000 2.368 318 G HA2 0.056 4.016 3.960 0.001 0.000 0.233 318 G HA3 0.056 4.016 3.960 0.001 0.000 0.233 318 G C 0.970 175.811 174.900 -0.099 0.000 1.267 318 G CA -0.244 44.794 45.100 -0.104 0.000 0.873 318 G HN 0.637 nan 8.290 nan 0.000 0.539 319 R N 0.880 121.349 120.500 -0.052 0.000 2.096 319 R HA -0.125 4.216 4.340 0.001 0.000 0.240 319 R C 2.273 178.522 176.300 -0.085 0.000 1.139 319 R CA 1.614 57.683 56.100 -0.052 0.000 0.952 319 R CB -0.643 29.644 30.300 -0.021 0.000 0.854 319 R HN 0.866 nan 8.270 nan 0.000 0.436 320 E N -0.198 119.954 120.200 -0.079 0.000 2.038 320 E HA -0.188 4.163 4.350 0.001 0.000 0.195 320 E C 1.759 178.279 176.600 -0.133 0.000 1.000 320 E CA 2.137 58.491 56.400 -0.077 0.000 0.803 320 E CB -0.014 29.663 29.700 -0.037 0.000 0.750 320 E HN 0.455 nan 8.360 nan 0.000 0.448 321 T N -1.269 113.156 114.554 -0.214 0.000 2.995 321 T HA -0.118 4.233 4.350 0.001 0.000 0.269 321 T C 1.726 176.189 174.700 -0.395 0.000 1.091 321 T CA 1.309 63.248 62.100 -0.268 0.000 1.128 321 T CB 0.026 68.696 68.868 -0.331 0.000 0.891 321 T HN 0.196 nan 8.240 nan 0.000 0.492 322 E N 0.590 120.544 120.200 -0.411 0.000 2.047 322 E HA -0.192 4.158 4.350 0.001 0.000 0.191 322 E C 2.324 178.732 176.600 -0.320 0.000 0.987 322 E CA 0.919 56.978 56.400 -0.568 0.000 0.799 322 E CB -0.266 29.263 29.700 -0.285 0.000 0.752 322 E HN 0.684 nan 8.360 nan 0.000 0.449 323 Q N 0.011 119.707 119.800 -0.173 0.000 2.291 323 Q HA -0.066 4.275 4.340 0.001 0.000 0.205 323 Q C 1.043 176.998 176.000 -0.075 0.000 0.970 323 Q CA 0.936 56.686 55.803 -0.089 0.000 0.876 323 Q CB 0.055 28.759 28.738 -0.056 0.000 0.935 323 Q HN 0.344 nan 8.270 nan 0.000 0.455 324 N N -1.399 117.238 118.700 -0.105 0.000 2.236 324 N HA 0.074 4.814 4.740 0.001 0.000 0.196 324 N C 0.580 176.056 175.510 -0.057 0.000 1.114 324 N CA 0.309 53.321 53.050 -0.064 0.000 0.859 324 N CB 0.739 39.195 38.487 -0.050 0.000 0.982 324 N HN 0.309 nan 8.380 nan 0.000 0.493 325 G N 2.317 111.058 108.800 -0.100 0.000 2.200 325 G HA2 -0.341 3.619 3.960 0.001 0.000 0.268 325 G HA3 -0.341 3.619 3.960 0.001 0.000 0.268 325 G C -0.054 174.857 174.900 0.018 0.000 0.986 325 G CA 1.258 46.350 45.100 -0.014 0.000 0.677 325 G HN 0.534 nan 8.290 nan 0.000 0.532 326 K N -2.255 118.114 120.400 -0.053 0.000 2.550 326 K HA 0.730 5.051 4.320 0.001 0.000 0.252 326 K C 0.236 176.812 176.600 -0.040 0.000 0.943 326 K CA -0.465 55.813 56.287 -0.015 0.000 0.806 326 K CB 1.789 34.289 32.500 0.000 0.000 1.289 326 K HN 1.208 nan 8.250 nan 0.000 0.435 327 G N 1.613 110.410 108.800 -0.005 0.000 2.570 327 G HA2 0.247 4.208 3.960 0.001 0.000 0.072 327 G HA3 0.247 4.208 3.960 0.001 0.000 0.072 327 G C -1.922 173.063 174.900 0.141 0.000 1.030 327 G CA 0.098 45.216 45.100 0.030 0.000 1.277 327 G HN 0.898 nan 8.290 nan 0.000 0.559 328 Y N -0.498 119.859 120.300 0.096 0.000 2.638 328 Y HA 0.811 5.361 4.550 0.001 0.000 0.335 328 Y C -0.993 175.045 175.900 0.230 0.000 1.155 328 Y CA -2.250 55.922 58.100 0.120 0.000 1.046 328 Y CB 0.928 39.417 38.460 0.048 0.000 1.303 328 Y HN 1.018 nan 8.280 nan 0.000 0.460 329 F N -0.519 119.621 119.950 0.318 0.000 2.598 329 F HA 0.759 5.287 4.527 0.001 0.000 0.327 329 F C -0.765 175.259 175.800 0.373 0.000 1.057 329 F CA -1.224 56.929 58.000 0.256 0.000 0.957 329 F CB 2.192 41.301 39.000 0.183 0.000 1.278 329 F HN 0.704 nan 8.300 nan 0.000 0.484 330 E N 1.779 122.185 120.200 0.344 0.000 2.129 330 E HA 0.116 4.467 4.350 0.001 0.000 0.268 330 E C -1.658 175.083 176.600 0.234 0.000 0.900 330 E CA -0.706 55.821 56.400 0.212 0.000 0.755 330 E CB 1.002 30.818 29.700 0.192 0.000 1.117 330 E HN 0.714 nan 8.360 nan 0.000 0.410 331 D N 4.284 124.799 120.400 0.192 0.000 2.365 331 D HA 0.075 4.716 4.640 0.001 0.000 0.237 331 D C 0.343 176.740 176.300 0.161 0.000 1.190 331 D CA -0.093 54.062 54.000 0.259 0.000 0.867 331 D CB 0.575 41.567 40.800 0.320 0.000 1.050 331 D HN 0.458 nan 8.370 nan 0.000 0.491 332 R N 3.008 123.565 120.500 0.094 0.000 2.320 332 R HA 0.167 4.508 4.340 0.001 0.000 0.211 332 R C 1.490 177.887 176.300 0.162 0.000 0.931 332 R CA -0.027 56.076 56.100 0.004 0.000 1.071 332 R CB 0.555 30.747 30.300 -0.180 0.000 1.025 332 R HN 0.293 nan 8.270 nan 0.000 0.495 333 R N 0.759 121.395 120.500 0.227 0.000 2.119 333 R HA 0.042 4.383 4.340 0.001 0.000 0.222 333 R C -1.666 174.786 176.300 0.254 0.000 1.088 333 R CA 0.181 56.462 56.100 0.302 0.000 0.984 333 R CB -0.947 29.619 30.300 0.443 0.000 0.884 333 R HN 0.136 nan 8.270 nan 0.000 0.447 334 P HA 0.055 nan 4.420 nan 0.000 0.271 334 P C -0.862 176.393 177.300 -0.075 0.000 1.216 334 P CA 0.157 63.097 63.100 -0.266 0.000 0.771 334 P CB 1.166 32.520 31.700 -0.576 0.000 0.864 335 A N 2.500 125.293 122.820 -0.045 0.000 2.313 335 A HA 0.282 4.603 4.320 0.001 0.000 0.261 335 A C 1.573 179.111 177.584 -0.077 0.000 1.090 335 A CA 0.237 52.261 52.037 -0.022 0.000 0.807 335 A CB -0.296 18.716 19.000 0.020 0.000 1.055 335 A HN 0.585 nan 8.150 nan 0.000 0.492 336 S N 0.555 116.229 115.700 -0.044 0.000 2.440 336 S HA -0.179 4.292 4.470 0.001 0.000 0.238 336 S C 0.920 175.482 174.600 -0.063 0.000 1.010 336 S CA 1.316 59.493 58.200 -0.039 0.000 0.972 336 S CB -0.528 62.713 63.200 0.067 0.000 0.774 336 S HN 0.892 nan 8.310 nan 0.000 0.501 337 N N 1.226 119.904 118.700 -0.038 0.000 2.276 337 N HA 0.118 4.859 4.740 0.001 0.000 0.212 337 N C 0.425 175.867 175.510 -0.113 0.000 1.127 337 N CA -0.296 52.715 53.050 -0.066 0.000 0.834 337 N CB -0.405 38.109 38.487 0.045 0.000 1.014 337 N HN 0.468 nan 8.380 nan 0.000 0.491 338 M N 1.107 120.608 119.600 -0.165 0.000 2.250 338 M HA 0.028 4.509 4.480 0.001 0.000 0.337 338 M C -0.713 175.451 176.300 -0.226 0.000 1.161 338 M CA 0.437 55.631 55.300 -0.177 0.000 1.088 338 M CB 0.480 32.929 32.600 -0.251 0.000 1.639 338 M HN 0.002 nan 8.290 nan 0.000 0.447 339 D N 7.199 127.549 120.400 -0.084 0.000 2.316 339 D HA 0.275 4.916 4.640 0.001 0.000 0.245 339 D C -1.838 174.402 176.300 -0.099 0.000 1.171 339 D CA -1.888 52.122 54.000 0.016 0.000 0.856 339 D CB 1.258 42.211 40.800 0.255 0.000 1.090 339 D HN 0.398 nan 8.370 nan 0.000 0.476 340 P HA -0.179 nan 4.420 nan 0.000 0.218 340 P C 1.084 178.320 177.300 -0.108 0.000 1.149 340 P CA 0.869 63.777 63.100 -0.320 0.000 0.817 340 P CB 0.166 31.548 31.700 -0.529 0.000 0.785 341 Y N 0.429 120.794 120.300 0.109 0.000 2.081 341 Y HA -0.177 4.374 4.550 0.002 0.000 0.280 341 Y C 2.725 178.673 175.900 0.079 0.000 1.163 341 Y CA 0.728 58.912 58.100 0.140 0.000 1.135 341 Y CB -1.841 36.744 38.460 0.209 0.000 0.970 341 Y HN -0.234 nan 8.280 nan 0.000 0.498 342 V N -1.049 119.000 119.914 0.225 0.000 2.261 342 V HA -0.263 3.858 4.120 0.001 0.000 0.246 342 V C 2.332 178.446 176.094 0.033 0.000 1.047 342 V CA 1.777 64.144 62.300 0.110 0.000 1.015 342 V CB -0.958 30.923 31.823 0.097 0.000 0.642 342 V HN 0.237 nan 8.190 nan 0.000 0.446 343 V N -0.843 119.055 119.914 -0.027 0.000 2.427 343 V HA -0.246 3.875 4.120 0.001 0.000 0.248 343 V C 2.594 178.643 176.094 -0.074 0.000 1.051 343 V CA 2.532 64.780 62.300 -0.088 0.000 1.048 343 V CB -0.596 31.055 31.823 -0.288 0.000 0.666 343 V HN 0.624 nan 8.190 nan 0.000 0.456 344 T N -0.243 114.247 114.554 -0.105 0.000 2.812 344 T HA -0.128 4.223 4.350 0.001 0.000 0.264 344 T C 2.118 176.847 174.700 0.049 0.000 1.042 344 T CA 1.886 63.842 62.100 -0.240 0.000 1.140 344 T CB -0.142 68.436 68.868 -0.484 0.000 0.870 344 T HN 0.736 nan 8.240 nan 0.000 0.445 345 S N 0.491 116.251 115.700 0.101 0.000 2.388 345 S HA 0.022 4.493 4.470 0.001 0.000 0.223 345 S C 2.190 176.745 174.600 -0.075 0.000 1.034 345 S CA 0.891 59.029 58.200 -0.103 0.000 0.963 345 S CB -0.626 62.451 63.200 -0.205 0.000 0.827 345 S HN 0.481 nan 8.310 nan 0.000 0.481 346 M N 1.265 120.840 119.600 -0.042 0.000 2.144 346 M HA -0.048 4.433 4.480 0.001 0.000 0.260 346 M C 1.898 178.217 176.300 0.032 0.000 1.067 346 M CA 1.639 56.906 55.300 -0.056 0.000 1.095 346 M CB -0.438 32.055 32.600 -0.177 0.000 1.365 346 M HN 0.363 nan 8.290 nan 0.000 0.406 347 I N -0.246 120.359 120.570 0.059 0.000 2.252 347 I HA -0.255 3.916 4.170 0.001 0.000 0.245 347 I C 2.554 178.695 176.117 0.040 0.000 1.102 347 I CA 1.191 62.547 61.300 0.092 0.000 1.385 347 I CB -0.606 37.362 38.000 -0.054 0.000 1.064 347 I HN 0.375 nan 8.210 nan 0.000 0.414 348 A N 0.019 122.898 122.820 0.098 0.000 1.902 348 A HA -0.260 4.061 4.320 0.001 0.000 0.217 348 A C 2.330 180.001 177.584 0.144 0.000 1.181 348 A CA 1.793 53.955 52.037 0.208 0.000 0.623 348 A CB -0.594 18.542 19.000 0.227 0.000 0.818 348 A HN 0.455 nan 8.150 nan 0.000 0.443 349 E N -0.902 119.338 120.200 0.068 0.000 2.047 349 E HA -0.144 4.207 4.350 0.001 0.000 0.191 349 E C 1.749 178.434 176.600 0.141 0.000 0.987 349 E CA 1.593 58.038 56.400 0.074 0.000 0.799 349 E CB -0.117 29.596 29.700 0.021 0.000 0.752 349 E HN 0.518 nan 8.360 nan 0.000 0.449 350 T N -0.382 114.249 114.554 0.128 0.000 3.072 350 T HA -0.045 4.306 4.350 0.001 0.000 0.266 350 T C 1.495 176.325 174.700 0.216 0.000 1.127 350 T CA 1.184 63.342 62.100 0.097 0.000 1.107 350 T CB -0.009 68.848 68.868 -0.018 0.000 0.910 350 T HN 0.093 nan 8.240 nan 0.000 0.513 351 T N 0.161 114.854 114.554 0.232 0.000 3.000 351 T HA 0.379 4.730 4.350 0.001 0.000 0.248 351 T C 1.507 176.355 174.700 0.248 0.000 1.034 351 T CA 0.046 62.309 62.100 0.272 0.000 1.060 351 T CB 0.245 69.340 68.868 0.378 0.000 0.983 351 T HN 0.238 nan 8.240 nan 0.000 0.482 352 I N -0.437 120.268 120.570 0.226 0.000 3.523 352 I HA 0.089 4.260 4.170 0.001 0.000 0.244 352 I C 2.181 178.387 176.117 0.149 0.000 1.110 352 I CA 0.245 61.648 61.300 0.172 0.000 1.517 352 I CB -0.187 37.913 38.000 0.166 0.000 1.505 352 I HN -0.085 nan 8.210 nan 0.000 0.460 353 V N 0.418 120.424 119.914 0.152 0.000 2.233 353 V HA -0.260 3.861 4.120 0.001 0.000 0.247 353 V C 0.913 177.113 176.094 0.177 0.000 1.050 353 V CA 1.419 63.803 62.300 0.139 0.000 1.010 353 V CB -0.583 31.314 31.823 0.123 0.000 0.637 353 V HN 0.502 nan 8.190 nan 0.000 0.444 354 W N 1.483 122.798 121.300 0.025 0.000 2.158 354 W HA 0.394 5.055 4.660 0.001 0.000 0.339 354 W C 0.393 176.916 176.519 0.007 0.000 1.294 354 W CA 0.162 57.516 57.345 0.015 0.000 1.231 354 W CB 0.334 29.804 29.460 0.017 0.000 1.143 354 W HN -0.010 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.997 120.400 -0.671 0.000 2.780 355 K HA 0.000 4.321 4.320 0.001 0.000 0.191 355 K CA 0.000 55.861 56.287 -0.710 0.000 0.838 355 K CB 0.000 32.301 32.500 -0.332 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543