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 3fsy_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTGAAGIGLA TLAADGSVLD TWFPAPELTE SGTSATSRLA VSDVPVELAA DATA SEQUENCE LIGRDDDRRT ETIAVRTVIG SLDDVAADPY DAYLRLHLLS HRLVAPHGLN DATA SEQUENCE AGGLFGVLTN VVWTNHGPCA IDGFEAVRAR LRRRGPVTVY GVDKFPRMVD DATA SEQUENCE YVVPTGVRIA DADRVRLGAH LAPGTTVMHE GFVNYNAGTL GASMVEGRIS DATA SEQUENCE AGVVVGDGSD VGGGASIMGT LSXXXTHVIS IGKRCLLGAN SGLGISLGDD DATA SEQUENCE CVVEAGLYVT AGTRVTMPDS NSVKARELSG SSNLLFRRNS VSGAVEVLAR DATA SEQUENCE DGQGIAL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.093 176.094 -0.002 0.000 1.182 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 5 T N 5.757 120.310 114.554 -0.003 0.000 2.856 5 T HA 0.846 5.196 4.350 0.000 0.000 0.283 5 T C 0.265 174.959 174.700 -0.010 0.000 1.008 5 T CA 0.268 62.364 62.100 -0.006 0.000 0.997 5 T CB 1.674 70.539 68.868 -0.004 0.000 0.992 5 T HN 1.221 nan 8.240 nan 0.000 0.454 6 G N 0.672 109.462 108.800 -0.016 0.000 2.938 6 G HA2 0.869 4.829 3.960 0.000 0.000 0.258 6 G HA3 0.869 4.829 3.960 0.000 0.000 0.258 6 G C -1.215 173.663 174.900 -0.038 0.000 1.356 6 G CA -0.522 44.563 45.100 -0.024 0.000 1.052 6 G HN 0.996 nan 8.290 nan 0.000 0.550 7 A N -2.385 120.402 122.820 -0.055 0.000 2.610 7 A HA 0.971 5.291 4.320 0.000 0.000 0.291 7 A C -0.796 176.724 177.584 -0.107 0.000 1.086 7 A CA 0.084 52.071 52.037 -0.084 0.000 0.677 7 A CB 1.250 20.189 19.000 -0.101 0.000 1.278 7 A HN 2.339 nan 8.150 nan 0.000 0.414 8 A N -0.763 121.974 122.820 -0.138 0.000 2.612 8 A HA 0.967 5.287 4.320 0.000 0.000 0.293 8 A C -0.323 177.148 177.584 -0.189 0.000 1.075 8 A CA -0.040 51.911 52.037 -0.143 0.000 0.680 8 A CB 1.429 20.378 19.000 -0.083 0.000 1.279 8 A HN 2.599 nan 8.150 nan 0.000 0.411 9 G N -0.015 108.687 108.800 -0.164 0.000 2.702 9 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 9 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 9 G C -1.328 173.676 174.900 0.172 0.000 1.463 9 G CA -0.570 44.487 45.100 -0.071 0.000 0.890 9 G HN 0.719 nan 8.290 nan 0.000 0.534 10 I N 1.133 121.782 120.570 0.131 0.000 2.395 10 I HA 0.574 4.744 4.170 0.000 0.000 0.289 10 I C 0.941 177.067 176.117 0.015 0.000 1.023 10 I CA -0.100 61.237 61.300 0.062 0.000 1.350 10 I CB 1.641 39.620 38.000 -0.034 0.000 1.409 10 I HN 0.604 nan 8.210 nan 0.000 0.507 11 G N 5.695 114.381 108.800 -0.191 0.000 2.642 11 G HA2 0.623 4.583 3.960 0.000 0.000 0.293 11 G HA3 0.623 4.583 3.960 0.000 0.000 0.293 11 G C -1.896 172.784 174.900 -0.366 0.000 1.341 11 G CA -0.565 44.157 45.100 -0.629 0.000 0.916 11 G HN 0.395 nan 8.290 nan 0.000 0.474 12 L N 1.537 122.586 121.223 -0.290 0.000 2.294 12 L HA 0.793 5.133 4.340 0.000 0.000 0.283 12 L C 0.377 177.220 176.870 -0.045 0.000 1.015 12 L CA -0.519 54.278 54.840 -0.072 0.000 0.831 12 L CB 0.887 43.010 42.059 0.107 0.000 1.217 12 L HN 0.731 nan 8.230 nan 0.000 0.420 13 A N 3.207 126.008 122.820 -0.030 0.000 2.312 13 A HA 0.778 5.098 4.320 0.000 0.000 0.326 13 A C -0.204 177.391 177.584 0.019 0.000 1.172 13 A CA -0.415 51.626 52.037 0.005 0.000 0.821 13 A CB 0.673 19.776 19.000 0.172 0.000 1.166 13 A HN 0.650 nan 8.150 nan 0.000 0.493 14 T N 3.210 117.758 114.554 -0.009 0.000 2.771 14 T HA 0.543 4.893 4.350 0.000 0.000 0.281 14 T C -0.265 174.413 174.700 -0.038 0.000 0.982 14 T CA -0.080 62.016 62.100 -0.007 0.000 0.978 14 T CB 0.318 69.188 68.868 0.002 0.000 0.930 14 T HN 0.452 nan 8.240 nan 0.000 0.447 15 L N 2.317 123.527 121.223 -0.021 0.000 2.331 15 L HA 0.765 5.105 4.340 0.000 0.000 0.275 15 L C 0.853 177.699 176.870 -0.039 0.000 1.022 15 L CA -1.286 53.533 54.840 -0.035 0.000 0.812 15 L CB 1.189 43.245 42.059 -0.005 0.000 1.257 15 L HN 0.650 nan 8.230 nan 0.000 0.435 16 A N 1.600 124.387 122.820 -0.055 0.000 2.292 16 A HA 0.516 4.836 4.320 0.000 0.000 0.265 16 A C 1.260 178.826 177.584 -0.030 0.000 1.133 16 A CA 0.518 52.526 52.037 -0.048 0.000 0.807 16 A CB 0.214 19.177 19.000 -0.063 0.000 1.102 16 A HN 0.937 nan 8.150 nan 0.000 0.502 17 A N -0.315 122.490 122.820 -0.025 0.000 2.015 17 A HA -0.092 4.228 4.320 0.000 0.000 0.219 17 A C 1.361 178.935 177.584 -0.017 0.000 1.163 17 A CA 1.981 54.007 52.037 -0.018 0.000 0.646 17 A CB -0.593 18.397 19.000 -0.017 0.000 0.806 17 A HN 0.872 nan 8.150 nan 0.000 0.448 18 D N -2.337 118.050 120.400 -0.021 0.000 2.328 18 D HA 0.283 4.923 4.640 0.000 0.000 0.226 18 D C 1.130 177.420 176.300 -0.017 0.000 1.066 18 D CA 0.910 54.898 54.000 -0.018 0.000 0.861 18 D CB -0.427 40.360 40.800 -0.022 0.000 0.912 18 D HN 0.718 nan 8.370 nan 0.000 0.521 19 G N -0.358 108.431 108.800 -0.018 0.000 2.195 19 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 19 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 19 G C 0.387 175.271 174.900 -0.026 0.000 0.984 19 G CA 0.143 45.237 45.100 -0.010 0.000 0.633 19 G HN 0.409 nan 8.290 nan 0.000 0.525 20 S N 0.113 115.785 115.700 -0.047 0.000 2.558 20 S HA 0.370 4.840 4.470 0.000 0.000 0.288 20 S C 0.816 175.351 174.600 -0.108 0.000 1.318 20 S CA 0.030 58.183 58.200 -0.078 0.000 1.056 20 S CB 1.679 64.830 63.200 -0.082 0.000 0.853 20 S HN 0.761 nan 8.310 nan 0.000 0.505 21 V N 5.704 125.516 119.914 -0.170 0.000 2.455 21 V HA 0.093 4.213 4.120 0.000 0.000 0.273 21 V C 1.194 177.187 176.094 -0.168 0.000 1.045 21 V CA 0.074 62.236 62.300 -0.231 0.000 0.976 21 V CB 0.378 31.915 31.823 -0.477 0.000 0.993 21 V HN 0.811 nan 8.190 nan 0.000 0.475 22 L N 3.104 124.234 121.223 -0.155 0.000 2.102 22 L HA 0.202 4.542 4.340 0.000 0.000 0.202 22 L C 0.770 177.578 176.870 -0.103 0.000 1.076 22 L CA 0.893 55.638 54.840 -0.158 0.000 0.761 22 L CB 0.031 41.968 42.059 -0.202 0.000 0.921 22 L HN 0.884 nan 8.230 nan 0.000 0.444 23 D N -2.238 118.037 120.400 -0.207 0.000 2.665 23 D HA 0.273 4.913 4.640 0.000 0.000 0.287 23 D C -1.002 174.968 176.300 -0.552 0.000 1.266 23 D CA -0.362 53.294 54.000 -0.574 0.000 0.830 23 D CB 1.998 42.817 40.800 0.032 0.000 1.356 23 D HN -0.246 nan 8.370 nan 0.000 0.437 24 T N 0.275 114.369 114.554 -0.767 0.000 3.032 24 T HA 0.368 4.718 4.350 0.000 0.000 0.312 24 T C -1.695 172.982 174.700 -0.038 0.000 1.078 24 T CA -0.539 61.355 62.100 -0.343 0.000 1.028 24 T CB 1.059 69.702 68.868 -0.375 0.000 1.091 24 T HN 0.471 nan 8.240 nan 0.000 0.457 25 W N 5.254 126.492 121.300 -0.103 0.000 2.335 25 W HA 0.692 5.352 4.660 0.000 0.000 0.307 25 W C -1.985 174.405 176.519 -0.215 0.000 1.117 25 W CA -2.052 55.414 57.345 0.201 0.000 1.228 25 W CB 0.179 29.752 29.460 0.188 0.000 1.240 25 W HN 0.531 nan 8.180 nan 0.000 0.468 26 F N 9.239 129.023 119.950 -0.276 0.000 2.332 26 F HA 0.298 4.825 4.527 0.000 0.000 0.368 26 F C -1.305 174.226 175.800 -0.448 0.000 1.110 26 F CA -2.261 55.445 58.000 -0.489 0.000 1.087 26 F CB 1.324 40.007 39.000 -0.529 0.000 1.235 26 F HN 0.238 nan 8.300 nan 0.000 0.470 27 P HA -0.093 nan 4.420 nan 0.000 0.218 27 P C 0.138 177.423 177.300 -0.024 0.000 1.149 27 P CA 1.015 63.891 63.100 -0.375 0.000 0.817 27 P CB 0.436 31.830 31.700 -0.511 0.000 0.785 28 A N -1.083 121.684 122.820 -0.089 0.000 3.370 28 A HA 0.403 4.723 4.320 0.000 0.000 0.295 28 A C -2.543 174.957 177.584 -0.141 0.000 1.030 28 A CA -1.052 50.934 52.037 -0.084 0.000 0.883 28 A CB -0.151 18.825 19.000 -0.040 0.000 1.191 28 A HN -0.004 nan 8.150 nan 0.000 0.507 29 P HA 0.321 nan 4.420 nan 0.000 0.269 29 P C -0.470 176.719 177.300 -0.184 0.000 1.215 29 P CA 0.412 63.358 63.100 -0.257 0.000 0.780 29 P CB 0.777 32.275 31.700 -0.336 0.000 0.898 30 E N 0.963 121.075 120.200 -0.146 0.000 2.390 30 E HA 0.473 4.823 4.350 0.000 0.000 0.277 30 E C -1.096 175.457 176.600 -0.078 0.000 0.939 30 E CA -1.045 55.301 56.400 -0.089 0.000 0.769 30 E CB 0.976 30.636 29.700 -0.066 0.000 1.251 30 E HN 0.203 nan 8.360 nan 0.000 0.450 31 L N 1.693 122.888 121.223 -0.048 0.000 2.418 31 L HA 0.498 4.838 4.340 0.000 0.000 0.265 31 L C 0.354 177.203 176.870 -0.034 0.000 1.143 31 L CA -0.072 54.745 54.840 -0.037 0.000 0.809 31 L CB 1.218 43.266 42.059 -0.018 0.000 1.124 31 L HN 0.891 nan 8.230 nan 0.000 0.456 32 T N -2.217 112.317 114.554 -0.032 0.000 2.816 32 T HA 0.271 4.621 4.350 0.000 0.000 0.299 32 T C -0.566 174.121 174.700 -0.020 0.000 1.230 32 T CA -0.962 61.121 62.100 -0.027 0.000 1.007 32 T CB 1.749 70.597 68.868 -0.034 0.000 1.289 32 T HN 0.593 nan 8.240 nan 0.000 0.508 33 E N 0.848 121.038 120.200 -0.017 0.000 2.436 33 E HA 0.123 4.473 4.350 0.000 0.000 0.262 33 E C 0.252 176.844 176.600 -0.014 0.000 1.063 33 E CA -0.074 56.319 56.400 -0.013 0.000 0.944 33 E CB 0.600 30.293 29.700 -0.011 0.000 0.950 33 E HN 0.682 nan 8.360 nan 0.000 0.444 34 S N 0.745 116.439 115.700 -0.010 0.000 2.554 34 S HA 0.251 4.721 4.470 0.000 0.000 0.290 34 S C 0.130 174.724 174.600 -0.010 0.000 1.309 34 S CA 0.682 58.877 58.200 -0.009 0.000 1.047 34 S CB 0.182 63.379 63.200 -0.006 0.000 0.828 34 S HN 0.645 nan 8.310 nan 0.000 0.509 35 G N 2.287 111.082 108.800 -0.010 0.000 2.604 35 G HA2 0.487 4.447 3.960 0.000 0.000 0.242 35 G HA3 0.487 4.447 3.960 0.000 0.000 0.242 35 G C -1.396 173.499 174.900 -0.008 0.000 1.208 35 G CA -0.414 44.679 45.100 -0.010 0.000 0.912 35 G HN 0.679 nan 8.290 nan 0.000 0.502 36 T N 1.407 115.956 114.554 -0.010 0.000 2.809 36 T HA 0.605 4.955 4.350 0.000 0.000 0.284 36 T C -0.121 174.575 174.700 -0.007 0.000 0.992 36 T CA -0.160 61.936 62.100 -0.006 0.000 0.957 36 T CB 1.355 70.219 68.868 -0.006 0.000 0.942 36 T HN 0.468 nan 8.240 nan 0.000 0.439 37 S N 2.637 118.336 115.700 -0.001 0.000 2.531 37 S HA 0.668 5.138 4.470 0.000 0.000 0.279 37 S C 0.174 174.777 174.600 0.005 0.000 1.305 37 S CA -0.554 57.648 58.200 0.003 0.000 1.058 37 S CB 0.451 63.658 63.200 0.013 0.000 0.899 37 S HN 1.025 nan 8.310 nan 0.000 0.493 38 A N 2.846 125.667 122.820 0.000 0.000 2.581 38 A HA 0.615 4.935 4.320 0.000 0.000 0.294 38 A C -0.699 176.867 177.584 -0.030 0.000 1.035 38 A CA -0.830 51.204 52.037 -0.006 0.000 0.684 38 A CB 0.983 19.975 19.000 -0.014 0.000 1.282 38 A HN 0.551 nan 8.150 nan 0.000 0.417 39 T N 2.033 116.550 114.554 -0.062 0.000 2.829 39 T HA 0.772 5.122 4.350 0.000 0.000 0.280 39 T C -0.071 174.522 174.700 -0.177 0.000 0.999 39 T CA 0.129 62.122 62.100 -0.179 0.000 0.983 39 T CB 1.312 69.919 68.868 -0.435 0.000 0.968 39 T HN 1.440 nan 8.240 nan 0.000 0.446 40 S N 2.667 118.268 115.700 -0.165 0.000 2.570 40 S HA 0.665 5.135 4.470 0.000 0.000 0.286 40 S C -0.756 173.767 174.600 -0.128 0.000 1.099 40 S CA -1.340 56.789 58.200 -0.118 0.000 0.913 40 S CB 1.519 64.676 63.200 -0.071 0.000 1.085 40 S HN 0.484 nan 8.310 nan 0.000 0.480 41 R N 1.221 121.665 120.500 -0.093 0.000 2.389 41 R HA 0.330 4.670 4.340 0.000 0.000 0.295 41 R C -0.390 175.875 176.300 -0.058 0.000 1.075 41 R CA -0.316 55.739 56.100 -0.076 0.000 1.005 41 R CB 0.219 30.490 30.300 -0.048 0.000 0.987 41 R HN 0.643 nan 8.270 nan 0.000 0.452 42 L N 2.379 123.569 121.223 -0.056 0.000 2.416 42 L HA 0.165 4.505 4.340 0.000 0.000 0.272 42 L C 0.997 177.849 176.870 -0.032 0.000 1.161 42 L CA -0.249 54.565 54.840 -0.043 0.000 0.845 42 L CB 0.879 42.912 42.059 -0.044 0.000 1.119 42 L HN 0.658 nan 8.230 nan 0.000 0.464 43 A N 3.278 126.082 122.820 -0.026 0.000 2.386 43 A HA 0.202 4.522 4.320 0.000 0.000 0.246 43 A C 1.255 178.828 177.584 -0.018 0.000 1.089 43 A CA -0.449 51.576 52.037 -0.020 0.000 0.790 43 A CB 0.584 19.574 19.000 -0.017 0.000 1.042 43 A HN 0.607 nan 8.150 nan 0.000 0.497 44 V N 1.503 121.409 119.914 -0.014 0.000 2.282 44 V HA -0.268 3.852 4.120 0.000 0.000 0.249 44 V C 2.815 178.902 176.094 -0.011 0.000 1.057 44 V CA 2.923 65.217 62.300 -0.011 0.000 1.032 44 V CB -0.906 30.913 31.823 -0.008 0.000 0.645 44 V HN 1.144 nan 8.190 nan 0.000 0.447 45 S N -0.815 114.879 115.700 -0.011 0.000 2.507 45 S HA -0.152 4.318 4.470 0.000 0.000 0.235 45 S C 1.226 175.818 174.600 -0.013 0.000 0.988 45 S CA 1.364 59.558 58.200 -0.011 0.000 0.944 45 S CB -0.287 62.907 63.200 -0.009 0.000 0.762 45 S HN 0.642 nan 8.310 nan 0.000 0.526 46 D N 0.824 121.214 120.400 -0.017 0.000 2.398 46 D HA 0.253 4.893 4.640 0.000 0.000 0.210 46 D C -0.347 175.938 176.300 -0.025 0.000 1.094 46 D CA 0.033 54.021 54.000 -0.021 0.000 0.839 46 D CB 0.796 41.582 40.800 -0.023 0.000 0.963 46 D HN 0.257 nan 8.370 nan 0.000 0.506 47 V N 3.034 122.934 119.914 -0.022 0.000 2.432 47 V HA 0.190 4.310 4.120 0.000 0.000 0.271 47 V C -1.954 174.127 176.094 -0.022 0.000 1.046 47 V CA -1.431 60.854 62.300 -0.026 0.000 0.945 47 V CB 1.034 32.845 31.823 -0.020 0.000 0.992 47 V HN -0.101 nan 8.190 nan 0.000 0.471 48 P HA 0.002 nan 4.420 nan 0.000 0.266 48 P C 1.066 178.359 177.300 -0.011 0.000 1.195 48 P CA 0.001 63.087 63.100 -0.024 0.000 0.768 48 P CB 0.670 32.346 31.700 -0.040 0.000 0.838 49 V N 2.093 122.005 119.914 -0.003 0.000 2.380 49 V HA -0.266 3.854 4.120 0.000 0.000 0.251 49 V C 1.673 177.777 176.094 0.016 0.000 1.063 49 V CA 2.161 64.465 62.300 0.007 0.000 1.055 49 V CB -1.206 30.622 31.823 0.008 0.000 0.657 49 V HN 0.640 nan 8.190 nan 0.000 0.455 50 E N 0.938 121.149 120.200 0.019 0.000 2.274 50 E HA -0.145 4.205 4.350 0.000 0.000 0.194 50 E C 2.070 178.703 176.600 0.056 0.000 0.996 50 E CA 1.605 58.031 56.400 0.043 0.000 0.840 50 E CB -0.440 29.292 29.700 0.054 0.000 0.772 50 E HN 0.673 nan 8.360 nan 0.000 0.491 51 L N 0.309 121.546 121.223 0.023 0.000 2.354 51 L HA 0.196 4.536 4.340 0.000 0.000 0.212 51 L C 2.638 179.526 176.870 0.030 0.000 1.091 51 L CA 0.560 55.417 54.840 0.029 0.000 0.828 51 L CB -0.373 41.667 42.059 -0.031 0.000 0.973 51 L HN 0.104 nan 8.230 nan 0.000 0.461 52 A N 0.742 123.572 122.820 0.018 0.000 1.972 52 A HA -0.138 4.182 4.320 0.000 0.000 0.219 52 A C 2.417 180.015 177.584 0.024 0.000 1.169 52 A CA 1.692 53.738 52.037 0.014 0.000 0.635 52 A CB -0.427 18.578 19.000 0.008 0.000 0.810 52 A HN 0.370 nan 8.150 nan 0.000 0.446 53 A N -0.927 121.913 122.820 0.032 0.000 2.167 53 A HA 0.275 4.595 4.320 0.000 0.000 0.214 53 A C 1.733 179.342 177.584 0.041 0.000 1.151 53 A CA 0.894 52.951 52.037 0.034 0.000 0.735 53 A CB -0.334 18.687 19.000 0.036 0.000 0.802 53 A HN 0.465 nan 8.150 nan 0.000 0.467 54 L N -0.748 120.507 121.223 0.054 0.000 2.693 54 L HA 0.337 4.677 4.340 0.000 0.000 0.235 54 L C 0.096 176.998 176.870 0.053 0.000 1.127 54 L CA -0.147 54.733 54.840 0.066 0.000 0.914 54 L CB 0.031 42.158 42.059 0.114 0.000 1.193 54 L HN 0.213 nan 8.230 nan 0.000 0.502 55 I N 0.453 121.046 120.570 0.038 0.000 2.519 55 I HA 0.468 4.638 4.170 0.000 0.000 0.287 55 I C 0.712 176.842 176.117 0.023 0.000 1.047 55 I CA 0.082 61.399 61.300 0.028 0.000 1.381 55 I CB 1.278 39.288 38.000 0.017 0.000 1.417 55 I HN 0.087 nan 8.210 nan 0.000 0.540 56 G N 5.392 114.204 108.800 0.020 0.000 2.317 56 G HA2 0.392 4.352 3.960 0.000 0.000 0.293 56 G HA3 0.392 4.352 3.960 0.000 0.000 0.293 56 G C -1.640 173.268 174.900 0.013 0.000 1.287 56 G CA -0.989 44.120 45.100 0.016 0.000 0.850 56 G HN 0.488 nan 8.290 nan 0.000 0.515 57 R N 0.092 120.598 120.500 0.009 0.000 2.621 57 R HA 0.500 4.840 4.340 0.000 0.000 0.292 57 R C -1.665 174.637 176.300 0.004 0.000 0.969 57 R CA -0.871 55.233 56.100 0.006 0.000 0.887 57 R CB 2.497 32.798 30.300 0.002 0.000 1.180 57 R HN 0.425 nan 8.270 nan 0.000 0.450 58 D N 1.918 122.320 120.400 0.003 0.000 2.412 58 D HA 0.087 4.727 4.640 0.000 0.000 0.224 58 D C -0.151 176.142 176.300 -0.013 0.000 1.093 58 D CA -0.241 53.758 54.000 -0.001 0.000 0.850 58 D CB 1.145 41.949 40.800 0.006 0.000 1.046 58 D HN 0.425 nan 8.370 nan 0.000 0.507 59 D N 2.342 122.732 120.400 -0.018 0.000 2.178 59 D HA -0.125 4.515 4.640 0.000 0.000 0.202 59 D C 1.022 177.299 176.300 -0.038 0.000 0.974 59 D CA 0.781 54.766 54.000 -0.025 0.000 0.841 59 D CB 0.408 41.194 40.800 -0.023 0.000 0.953 59 D HN 0.505 nan 8.370 nan 0.000 0.478 60 D N 0.242 120.612 120.400 -0.050 0.000 2.149 60 D HA -0.050 4.590 4.640 0.000 0.000 0.201 60 D C 1.984 178.238 176.300 -0.077 0.000 0.972 60 D CA 0.605 54.559 54.000 -0.076 0.000 0.835 60 D CB -0.027 40.710 40.800 -0.105 0.000 0.966 60 D HN 0.148 nan 8.370 nan 0.000 0.476 61 R N -0.132 120.337 120.500 -0.053 0.000 2.246 61 R HA 0.116 4.456 4.340 0.000 0.000 0.199 61 R C -0.014 176.274 176.300 -0.021 0.000 0.984 61 R CA -0.039 56.043 56.100 -0.030 0.000 1.015 61 R CB 0.372 30.672 30.300 -0.001 0.000 0.930 61 R HN -0.106 nan 8.270 nan 0.000 0.475 62 R N 0.750 121.236 120.500 -0.025 0.000 3.332 62 R HA -0.123 4.217 4.340 0.000 0.000 0.263 62 R C -0.605 175.686 176.300 -0.015 0.000 1.053 62 R CA 1.343 57.431 56.100 -0.020 0.000 0.705 62 R CB -3.039 27.247 30.300 -0.023 0.000 1.166 62 R HN 0.475 nan 8.270 nan 0.000 0.427 63 T N -2.690 111.858 114.554 -0.010 0.000 2.910 63 T HA 0.750 5.100 4.350 0.000 0.000 0.287 63 T C -0.079 174.620 174.700 -0.003 0.000 1.050 63 T CA -0.902 61.192 62.100 -0.009 0.000 1.011 63 T CB 3.084 71.947 68.868 -0.008 0.000 1.195 63 T HN 0.293 nan 8.240 nan 0.000 0.540 64 E N -0.371 119.829 120.200 0.000 0.000 2.340 64 E HA 0.584 4.934 4.350 0.000 0.000 0.273 64 E C -1.312 175.296 176.600 0.014 0.000 0.891 64 E CA -1.181 55.224 56.400 0.008 0.000 0.757 64 E CB 1.878 31.583 29.700 0.008 0.000 1.231 64 E HN 0.753 nan 8.360 nan 0.000 0.439 65 T N 0.663 115.229 114.554 0.020 0.000 2.779 65 T HA 0.669 5.019 4.350 0.000 0.000 0.280 65 T C 0.330 175.044 174.700 0.024 0.000 0.987 65 T CA -0.802 61.315 62.100 0.028 0.000 0.966 65 T CB 0.297 69.189 68.868 0.039 0.000 0.933 65 T HN 0.569 nan 8.240 nan 0.000 0.442 66 I N -0.543 120.040 120.570 0.022 0.000 2.892 66 I HA 0.909 5.079 4.170 0.000 0.000 0.306 66 I C -0.453 175.657 176.117 -0.011 0.000 1.078 66 I CA -1.914 59.391 61.300 0.009 0.000 1.032 66 I CB 2.005 40.015 38.000 0.016 0.000 1.229 66 I HN 0.738 nan 8.210 nan 0.000 0.435 67 A N 4.118 126.922 122.820 -0.028 0.000 2.274 67 A HA 0.776 5.096 4.320 0.000 0.000 0.309 67 A C -0.226 177.312 177.584 -0.077 0.000 1.226 67 A CA -0.451 51.553 52.037 -0.056 0.000 0.853 67 A CB 0.860 19.833 19.000 -0.045 0.000 1.146 67 A HN 1.073 nan 8.150 nan 0.000 0.518 68 V N 0.362 120.209 119.914 -0.112 0.000 3.102 68 V HA 0.851 4.971 4.120 0.000 0.000 0.312 68 V C -0.402 175.637 176.094 -0.091 0.000 1.135 68 V CA -1.164 61.052 62.300 -0.141 0.000 1.022 68 V CB 1.804 33.468 31.823 -0.265 0.000 1.056 68 V HN 1.006 nan 8.190 nan 0.000 0.436 69 R N 0.772 121.224 120.500 -0.080 0.000 2.480 69 R HA 0.709 5.049 4.340 0.000 0.000 0.306 69 R C -0.955 175.330 176.300 -0.024 0.000 0.958 69 R CA -0.154 55.937 56.100 -0.016 0.000 0.861 69 R CB 1.985 32.267 30.300 -0.030 0.000 1.171 69 R HN 0.985 nan 8.270 nan 0.000 0.445 70 T N 3.498 118.090 114.554 0.064 0.000 2.797 70 T HA 0.410 4.760 4.350 0.000 0.000 0.279 70 T C -0.896 173.779 174.700 -0.043 0.000 0.991 70 T CA -0.488 61.627 62.100 0.024 0.000 0.979 70 T CB 1.586 70.544 68.868 0.149 0.000 0.943 70 T HN 0.253 nan 8.240 nan 0.000 0.444 71 V N 4.558 124.448 119.914 -0.041 0.000 2.540 71 V HA 0.518 4.638 4.120 0.000 0.000 0.302 71 V C -0.320 175.751 176.094 -0.037 0.000 1.035 71 V CA -0.848 61.422 62.300 -0.050 0.000 0.873 71 V CB 1.777 33.578 31.823 -0.037 0.000 0.992 71 V HN 0.801 nan 8.190 nan 0.000 0.428 72 I N 3.277 123.818 120.570 -0.049 0.000 2.339 72 I HA 0.388 4.558 4.170 0.000 0.000 0.290 72 I C 1.466 177.568 176.117 -0.024 0.000 0.994 72 I CA -0.080 61.202 61.300 -0.030 0.000 1.191 72 I CB 1.878 39.854 38.000 -0.040 0.000 1.343 72 I HN 0.760 nan 8.210 nan 0.000 0.458 73 G N 3.644 112.437 108.800 -0.012 0.000 2.403 73 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 73 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 73 G C 0.576 175.471 174.900 -0.008 0.000 1.154 73 G CA 0.471 45.565 45.100 -0.010 0.000 0.784 73 G HN 0.511 nan 8.290 nan 0.000 0.538 74 S N -1.217 114.481 115.700 -0.004 0.000 2.614 74 S HA 0.401 4.871 4.470 0.000 0.000 0.275 74 S C 0.616 175.217 174.600 0.001 0.000 1.161 74 S CA -0.736 57.464 58.200 -0.001 0.000 0.969 74 S CB 1.199 64.400 63.200 0.003 0.000 1.059 74 S HN 0.058 nan 8.310 nan 0.000 0.482 75 L N 2.950 124.173 121.223 0.000 0.000 2.456 75 L HA 0.045 4.385 4.340 0.000 0.000 0.224 75 L C 1.214 178.093 176.870 0.015 0.000 1.148 75 L CA 0.698 55.541 54.840 0.005 0.000 0.825 75 L CB -0.135 41.926 42.059 0.003 0.000 0.937 75 L HN 0.642 nan 8.230 nan 0.000 0.450 76 D N -0.650 119.759 120.400 0.014 0.000 2.323 76 D HA -0.027 4.613 4.640 0.000 0.000 0.209 76 D C 0.453 176.766 176.300 0.022 0.000 0.973 76 D CA 0.539 54.551 54.000 0.019 0.000 0.874 76 D CB 0.033 40.842 40.800 0.015 0.000 0.930 76 D HN 0.243 nan 8.370 nan 0.000 0.521 77 D N 0.113 120.525 120.400 0.020 0.000 2.344 77 D HA 0.051 4.691 4.640 0.000 0.000 0.244 77 D C 0.200 176.518 176.300 0.030 0.000 1.134 77 D CA -0.342 53.672 54.000 0.023 0.000 0.930 77 D CB 1.636 42.447 40.800 0.019 0.000 1.175 77 D HN -0.218 nan 8.370 nan 0.000 0.437 78 V N 0.826 120.760 119.914 0.034 0.000 2.881 78 V HA 0.380 4.500 4.120 0.000 0.000 0.303 78 V C 0.049 176.166 176.094 0.038 0.000 1.070 78 V CA -0.525 61.800 62.300 0.041 0.000 1.074 78 V CB 1.181 33.031 31.823 0.045 0.000 1.012 78 V HN 0.673 nan 8.190 nan 0.000 0.482 79 A N 4.752 127.596 122.820 0.039 0.000 2.477 79 A HA 0.559 4.879 4.320 0.000 0.000 0.246 79 A C 1.057 178.664 177.584 0.038 0.000 1.078 79 A CA 0.417 52.476 52.037 0.037 0.000 0.770 79 A CB 0.583 19.600 19.000 0.028 0.000 1.011 79 A HN 1.636 nan 8.150 nan 0.000 0.494 80 A N 1.817 124.665 122.820 0.046 0.000 2.169 80 A HA 0.443 4.763 4.320 0.000 0.000 0.210 80 A C 0.391 178.004 177.584 0.049 0.000 1.168 80 A CA 1.189 53.254 52.037 0.046 0.000 0.813 80 A CB -0.211 18.819 19.000 0.051 0.000 0.861 80 A HN 1.025 nan 8.150 nan 0.000 0.481 81 D N -4.781 115.654 120.400 0.059 0.000 2.738 81 D HA 0.302 4.942 4.640 0.000 0.000 0.308 81 D C -2.860 173.465 176.300 0.042 0.000 1.311 81 D CA -1.003 53.026 54.000 0.048 0.000 0.799 81 D CB 0.289 41.150 40.800 0.101 0.000 1.332 81 D HN -0.221 nan 8.370 nan 0.000 0.441 82 P HA -0.025 nan 4.420 nan 0.000 0.222 82 P C 0.749 178.143 177.300 0.157 0.000 1.153 82 P CA 0.993 64.097 63.100 0.007 0.000 0.798 82 P CB -0.077 31.569 31.700 -0.091 0.000 0.796 83 Y N 0.107 120.526 120.300 0.199 0.000 2.145 83 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 83 Y C 2.446 178.520 175.900 0.291 0.000 1.145 83 Y CA 1.478 59.742 58.100 0.274 0.000 1.148 83 Y CB -1.382 37.200 38.460 0.203 0.000 0.981 83 Y HN 0.013 nan 8.280 nan 0.000 0.507 84 D N 0.265 120.862 120.400 0.329 0.000 2.104 84 D HA -0.206 4.434 4.640 0.000 0.000 0.194 84 D C 2.266 178.634 176.300 0.113 0.000 0.994 84 D CA 1.504 55.602 54.000 0.162 0.000 0.830 84 D CB -0.256 40.614 40.800 0.117 0.000 0.959 84 D HN 0.280 nan 8.370 nan 0.000 0.452 85 A N -0.358 122.520 122.820 0.097 0.000 1.892 85 A HA -0.228 4.092 4.320 0.000 0.000 0.218 85 A C 2.347 179.931 177.584 0.001 0.000 1.188 85 A CA 1.581 53.618 52.037 -0.001 0.000 0.631 85 A CB -1.369 17.569 19.000 -0.104 0.000 0.822 85 A HN 0.409 nan 8.150 nan 0.000 0.447 86 Y N -1.100 119.284 120.300 0.140 0.000 2.224 86 Y HA -0.156 4.394 4.550 0.000 0.000 0.289 86 Y C 2.268 178.363 175.900 0.324 0.000 1.146 86 Y CA 1.470 59.735 58.100 0.275 0.000 1.182 86 Y CB -0.285 38.401 38.460 0.377 0.000 0.983 86 Y HN 0.345 nan 8.280 nan 0.000 0.524 87 L N 0.527 121.881 121.223 0.219 0.000 2.017 87 L HA -0.209 4.131 4.340 0.000 0.000 0.208 87 L C 2.218 179.045 176.870 -0.072 0.000 1.073 87 L CA 1.700 56.348 54.840 -0.320 0.000 0.745 87 L CB -0.621 41.068 42.059 -0.617 0.000 0.894 87 L HN 0.064 nan 8.230 nan 0.000 0.432 88 R N -0.804 119.694 120.500 -0.004 0.000 2.083 88 R HA -0.169 4.171 4.340 0.000 0.000 0.237 88 R C 2.262 178.608 176.300 0.077 0.000 1.137 88 R CA 1.883 57.998 56.100 0.025 0.000 0.951 88 R CB -0.638 29.678 30.300 0.027 0.000 0.851 88 R HN 0.390 nan 8.270 nan 0.000 0.434 89 L N -0.817 120.465 121.223 0.098 0.000 2.083 89 L HA -0.175 4.165 4.340 0.000 0.000 0.209 89 L C 2.171 179.130 176.870 0.148 0.000 1.083 89 L CA 1.340 56.235 54.840 0.093 0.000 0.752 89 L CB -0.474 41.577 42.059 -0.014 0.000 0.899 89 L HN 0.238 nan 8.230 nan 0.000 0.433 90 H N -0.417 118.720 119.070 0.112 0.000 2.395 90 H HA -0.052 4.504 4.556 0.000 0.000 0.299 90 H C 2.264 177.692 175.328 0.167 0.000 1.070 90 H CA 1.103 57.276 56.048 0.209 0.000 1.356 90 H CB -0.046 29.845 29.762 0.215 0.000 1.401 90 H HN 0.137 nan 8.280 nan 0.000 0.524 91 L N -0.259 121.067 121.223 0.172 0.000 2.042 91 L HA -0.206 4.134 4.340 0.000 0.000 0.210 91 L C 2.048 179.008 176.870 0.150 0.000 1.076 91 L CA 1.053 55.954 54.840 0.102 0.000 0.749 91 L CB -0.436 41.643 42.059 0.033 0.000 0.893 91 L HN 0.270 nan 8.230 nan 0.000 0.432 92 L N -1.155 120.155 121.223 0.145 0.000 2.005 92 L HA -0.176 4.164 4.340 0.000 0.000 0.207 92 L C 2.675 179.636 176.870 0.152 0.000 1.072 92 L CA 1.230 56.170 54.840 0.166 0.000 0.744 92 L CB -0.419 41.714 42.059 0.123 0.000 0.895 92 L HN 0.139 nan 8.230 nan 0.000 0.433 93 S N -1.869 113.899 115.700 0.114 0.000 2.423 93 S HA -0.127 4.343 4.470 0.000 0.000 0.231 93 S C 1.685 176.284 174.600 -0.001 0.000 1.014 93 S CA 0.623 58.842 58.200 0.032 0.000 0.965 93 S CB -0.369 62.834 63.200 0.004 0.000 0.785 93 S HN 0.429 nan 8.310 nan 0.000 0.495 94 H N 0.893 119.979 119.070 0.026 0.000 2.556 94 H HA 0.181 4.737 4.556 0.000 0.000 0.268 94 H C 0.381 175.699 175.328 -0.017 0.000 0.996 94 H CA 0.387 56.450 56.048 0.026 0.000 1.157 94 H CB 0.138 29.945 29.762 0.075 0.000 1.355 94 H HN 0.281 nan 8.280 nan 0.000 0.597 95 R N -0.725 119.801 120.500 0.042 0.000 3.875 95 R HA -0.192 4.148 4.340 0.000 0.000 0.321 95 R C 1.006 177.383 176.300 0.128 0.000 1.196 95 R CA 0.338 56.436 56.100 -0.004 0.000 0.868 95 R CB -1.973 28.218 30.300 -0.182 0.000 1.333 95 R HN 0.298 nan 8.270 nan 0.000 0.522 96 L N -0.341 120.966 121.223 0.140 0.000 2.313 96 L HA 0.054 4.394 4.340 0.000 0.000 0.214 96 L C 0.758 177.685 176.870 0.094 0.000 1.119 96 L CA 0.795 55.695 54.840 0.101 0.000 0.809 96 L CB 0.302 42.403 42.059 0.070 0.000 0.933 96 L HN -0.031 nan 8.230 nan 0.000 0.449 97 V N -0.743 119.244 119.914 0.122 0.000 2.789 97 V HA 0.642 4.762 4.120 0.000 0.000 0.311 97 V C -0.048 176.109 176.094 0.106 0.000 1.073 97 V CA -0.916 61.436 62.300 0.086 0.000 0.921 97 V CB 1.871 33.728 31.823 0.057 0.000 1.009 97 V HN 0.072 nan 8.190 nan 0.000 0.426 98 A N 5.363 128.175 122.820 -0.014 0.000 2.252 98 A HA 0.888 5.208 4.320 0.000 0.000 0.305 98 A C -2.660 174.798 177.584 -0.209 0.000 1.097 98 A CA -1.780 50.097 52.037 -0.266 0.000 0.849 98 A CB 0.328 19.182 19.000 -0.243 0.000 1.142 98 A HN 0.639 nan 8.150 nan 0.000 0.499 99 P HA 0.122 nan 4.420 nan 0.000 0.266 99 P C -0.206 176.999 177.300 -0.158 0.000 1.195 99 P CA 0.837 63.776 63.100 -0.268 0.000 0.768 99 P CB 0.070 31.589 31.700 -0.301 0.000 0.838 100 H N 0.396 119.433 119.070 -0.055 0.000 3.641 100 H HA -0.155 4.401 4.556 0.000 0.000 0.193 100 H C 1.444 176.755 175.328 -0.028 0.000 1.013 100 H CA 1.411 57.436 56.048 -0.038 0.000 1.212 100 H CB -2.064 27.668 29.762 -0.049 0.000 1.089 100 H HN 0.673 nan 8.280 nan 0.000 0.339 101 G N 0.432 109.253 108.800 0.035 0.000 2.744 101 G HA2 0.319 4.279 3.960 0.000 0.000 0.211 101 G HA3 0.319 4.279 3.960 0.000 0.000 0.211 101 G C 0.656 175.571 174.900 0.025 0.000 1.143 101 G CA 0.861 45.976 45.100 0.026 0.000 0.788 101 G HN 0.307 nan 8.290 nan 0.000 0.534 102 L N -3.782 117.456 121.223 0.026 0.000 2.415 102 L HA 0.571 4.911 4.340 0.000 0.000 0.256 102 L C -0.950 175.945 176.870 0.041 0.000 1.010 102 L CA -1.906 52.951 54.840 0.028 0.000 0.826 102 L CB 1.021 43.093 42.059 0.023 0.000 1.405 102 L HN -0.216 nan 8.230 nan 0.000 0.410 103 N N 1.156 119.883 118.700 0.045 0.000 2.406 103 N HA 0.351 5.091 4.740 0.000 0.000 0.265 103 N C 0.292 175.845 175.510 0.072 0.000 1.203 103 N CA 0.598 53.684 53.050 0.060 0.000 0.945 103 N CB 1.408 39.925 38.487 0.050 0.000 1.165 103 N HN 0.930 nan 8.380 nan 0.000 0.485 104 A N 2.683 125.559 122.820 0.093 0.000 2.415 104 A HA 0.337 4.657 4.320 0.000 0.000 0.248 104 A C 1.059 178.758 177.584 0.192 0.000 1.299 104 A CA -0.183 51.943 52.037 0.147 0.000 0.899 104 A CB -0.430 18.682 19.000 0.187 0.000 0.997 104 A HN 0.599 nan 8.150 nan 0.000 0.506 105 G N -1.974 106.911 108.800 0.140 0.000 2.594 105 G HA2 0.447 4.407 3.960 0.000 0.000 0.243 105 G HA3 0.447 4.407 3.960 0.000 0.000 0.243 105 G C 1.160 176.140 174.900 0.134 0.000 1.229 105 G CA 0.198 45.382 45.100 0.140 0.000 0.843 105 G HN 1.436 nan 8.290 nan 0.000 0.578 106 G N -0.053 108.836 108.800 0.149 0.000 2.187 106 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 106 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 106 G C 1.184 176.161 174.900 0.129 0.000 1.000 106 G CA 0.694 45.877 45.100 0.138 0.000 0.718 106 G HN 0.603 nan 8.290 nan 0.000 0.519 107 L N -1.469 119.840 121.223 0.143 0.000 2.156 107 L HA 0.095 4.435 4.340 0.000 0.000 0.208 107 L C 2.476 179.360 176.870 0.023 0.000 1.095 107 L CA 1.393 56.253 54.840 0.033 0.000 0.770 107 L CB -0.455 41.586 42.059 -0.030 0.000 0.914 107 L HN 0.325 nan 8.230 nan 0.000 0.439 108 F N 1.265 121.244 119.950 0.048 0.000 2.126 108 F HA -0.168 4.359 4.527 0.000 0.000 0.299 108 F C 2.173 177.979 175.800 0.011 0.000 1.096 108 F CA 1.669 59.706 58.000 0.061 0.000 1.255 108 F CB -0.351 38.734 39.000 0.142 0.000 0.997 108 F HN -0.017 nan 8.300 nan 0.000 0.479 109 G N -0.997 107.886 108.800 0.138 0.000 2.511 109 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 109 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 109 G C 1.535 176.391 174.900 -0.074 0.000 1.133 109 G CA 0.899 46.014 45.100 0.024 0.000 0.792 109 G HN 0.351 nan 8.290 nan 0.000 0.539 110 V N 0.249 120.115 119.914 -0.080 0.000 2.992 110 V HA 0.297 4.417 4.120 0.000 0.000 0.250 110 V C 1.210 177.219 176.094 -0.142 0.000 1.090 110 V CA 0.254 62.503 62.300 -0.085 0.000 1.101 110 V CB -0.016 31.778 31.823 -0.049 0.000 0.743 110 V HN 0.150 nan 8.190 nan 0.000 0.468 111 L N 0.303 121.391 121.223 -0.226 0.000 2.375 111 L HA 0.315 4.655 4.340 0.000 0.000 0.271 111 L C 0.442 177.176 176.870 -0.227 0.000 1.107 111 L CA -0.010 54.679 54.840 -0.251 0.000 0.806 111 L CB 1.340 43.126 42.059 -0.454 0.000 1.146 111 L HN 0.093 nan 8.230 nan 0.000 0.447 112 T N 1.367 115.835 114.554 -0.143 0.000 2.897 112 T HA 0.077 4.427 4.350 0.000 0.000 0.294 112 T C 0.126 174.740 174.700 -0.142 0.000 1.004 112 T CA -0.412 61.602 62.100 -0.143 0.000 1.106 112 T CB 0.559 69.355 68.868 -0.119 0.000 0.949 112 T HN 0.393 nan 8.240 nan 0.000 0.520 113 N N 2.260 120.868 118.700 -0.154 0.000 2.452 113 N HA 0.225 4.965 4.740 0.000 0.000 0.266 113 N C -1.088 174.311 175.510 -0.186 0.000 1.175 113 N CA -0.041 52.937 53.050 -0.120 0.000 0.945 113 N CB 0.337 38.764 38.487 -0.101 0.000 1.063 113 N HN 0.294 nan 8.380 nan 0.000 0.472 114 V N 3.466 123.222 119.914 -0.264 0.000 2.680 114 V HA 0.332 4.452 4.120 0.000 0.000 0.309 114 V C -0.196 175.476 176.094 -0.703 0.000 1.052 114 V CA -1.011 60.912 62.300 -0.627 0.000 0.908 114 V CB 2.006 33.106 31.823 -1.206 0.000 1.001 114 V HN 0.354 nan 8.190 nan 0.000 0.431 115 V N 3.347 122.883 119.914 -0.631 0.000 2.356 115 V HA 0.196 4.316 4.120 0.000 0.000 0.258 115 V C -0.584 175.207 176.094 -0.504 0.000 1.065 115 V CA -0.368 61.583 62.300 -0.581 0.000 0.935 115 V CB -0.123 31.182 31.823 -0.862 0.000 1.061 115 V HN 0.854 nan 8.190 nan 0.000 0.484 116 W N 4.092 125.353 121.300 -0.064 0.000 2.358 116 W HA 0.541 5.201 4.660 0.000 0.000 0.307 116 W C 0.855 177.368 176.519 -0.011 0.000 1.203 116 W CA -0.335 57.041 57.345 0.051 0.000 1.279 116 W CB 1.049 30.609 29.460 0.166 0.000 1.264 116 W HN 0.638 nan 8.180 nan 0.000 0.474 117 T N -1.042 113.604 114.554 0.152 0.000 2.888 117 T HA 0.215 4.565 4.350 0.000 0.000 0.288 117 T C 0.868 175.508 174.700 -0.100 0.000 1.063 117 T CA -0.965 61.089 62.100 -0.077 0.000 1.010 117 T CB 1.342 70.260 68.868 0.084 0.000 1.214 117 T HN 0.442 nan 8.240 nan 0.000 0.533 118 N N -0.136 118.389 118.700 -0.291 0.000 2.571 118 N HA -0.097 4.644 4.740 0.000 0.000 0.189 118 N C 0.646 175.997 175.510 -0.264 0.000 1.154 118 N CA 0.524 53.475 53.050 -0.164 0.000 0.907 118 N CB -0.603 37.753 38.487 -0.218 0.000 0.977 118 N HN 0.719 nan 8.380 nan 0.000 0.449 119 H N -0.667 118.425 119.070 0.037 0.000 2.594 119 H HA 0.349 4.905 4.556 0.000 0.000 0.279 119 H C 1.055 176.416 175.328 0.056 0.000 1.042 119 H CA 0.526 56.600 56.048 0.043 0.000 1.177 119 H CB 0.676 30.456 29.762 0.030 0.000 1.524 119 H HN 0.426 nan 8.280 nan 0.000 0.537 120 G N 1.738 110.632 108.800 0.156 0.000 2.525 120 G HA2 -0.173 3.787 3.960 0.000 0.000 0.685 120 G HA3 -0.173 3.787 3.960 0.000 0.000 0.685 120 G C -2.991 171.991 174.900 0.137 0.000 1.290 120 G CA -1.249 43.940 45.100 0.149 0.000 0.915 120 G HN -0.057 nan 8.290 nan 0.000 0.548 121 P HA 0.501 nan 4.420 nan 0.000 0.271 121 P C -0.070 177.156 177.300 -0.123 0.000 1.216 121 P CA -0.182 62.840 63.100 -0.130 0.000 0.776 121 P CB 0.817 32.388 31.700 -0.216 0.000 0.881 122 C N 1.747 120.925 119.300 -0.204 0.000 2.889 122 C HA 0.779 5.239 4.460 0.000 0.000 0.307 122 C C 0.589 175.477 174.990 -0.170 0.000 1.251 122 C CA -0.563 58.406 59.018 -0.082 0.000 1.593 122 C CB 1.690 29.521 27.740 0.150 0.000 2.104 122 C HN 0.649 nan 8.230 nan 0.000 0.476 123 A N 1.531 124.307 122.820 -0.072 0.000 2.351 123 A HA 0.492 4.812 4.320 0.000 0.000 0.257 123 A C 1.224 178.775 177.584 -0.054 0.000 1.087 123 A CA -0.196 51.787 52.037 -0.090 0.000 0.798 123 A CB 0.120 19.092 19.000 -0.047 0.000 1.033 123 A HN 0.796 nan 8.150 nan 0.000 0.488 124 I N 0.461 120.975 120.570 -0.093 0.000 2.163 124 I HA -0.167 4.003 4.170 0.000 0.000 0.243 124 I C 0.258 176.398 176.117 0.038 0.000 1.085 124 I CA 1.184 62.455 61.300 -0.049 0.000 1.347 124 I CB -1.434 36.527 38.000 -0.065 0.000 1.044 124 I HN 0.638 nan 8.210 nan 0.000 0.408 125 D N 1.477 121.884 120.400 0.012 0.000 2.502 125 D HA 0.282 4.922 4.640 0.000 0.000 0.249 125 D C 1.274 177.598 176.300 0.040 0.000 1.188 125 D CA 1.086 55.097 54.000 0.019 0.000 0.890 125 D CB -0.034 40.764 40.800 -0.005 0.000 1.140 125 D HN 0.478 nan 8.370 nan 0.000 0.505 126 G N 1.917 110.740 108.800 0.039 0.000 2.153 126 G HA2 -0.406 3.554 3.960 0.000 0.000 0.252 126 G HA3 -0.406 3.554 3.960 0.000 0.000 0.252 126 G C 0.685 175.598 174.900 0.022 0.000 0.994 126 G CA 0.271 45.381 45.100 0.017 0.000 0.698 126 G HN 0.540 nan 8.290 nan 0.000 0.521 127 F N 0.995 120.918 119.950 -0.045 0.000 2.171 127 F HA -0.026 4.501 4.527 0.000 0.000 0.300 127 F C 2.401 178.176 175.800 -0.041 0.000 1.090 127 F CA 2.073 60.043 58.000 -0.049 0.000 1.293 127 F CB 0.194 39.163 39.000 -0.051 0.000 1.013 127 F HN 0.222 nan 8.300 nan 0.000 0.486 128 E N 0.530 120.666 120.200 -0.108 0.000 2.153 128 E HA -0.172 4.179 4.350 0.000 0.000 0.194 128 E C 2.329 178.781 176.600 -0.246 0.000 0.988 128 E CA 1.065 57.352 56.400 -0.188 0.000 0.811 128 E CB -0.721 28.956 29.700 -0.039 0.000 0.746 128 E HN 0.523 nan 8.360 nan 0.000 0.466 129 A N 0.796 123.504 122.820 -0.188 0.000 1.929 129 A HA -0.069 4.251 4.320 0.000 0.000 0.216 129 A C 2.586 180.031 177.584 -0.231 0.000 1.176 129 A CA 0.911 52.846 52.037 -0.169 0.000 0.628 129 A CB -0.470 18.467 19.000 -0.106 0.000 0.816 129 A HN 0.122 nan 8.150 nan 0.000 0.444 130 V N 0.300 120.031 119.914 -0.305 0.000 2.287 130 V HA -0.282 3.838 4.120 0.000 0.000 0.248 130 V C 2.650 178.471 176.094 -0.455 0.000 1.053 130 V CA 2.313 64.410 62.300 -0.339 0.000 1.027 130 V CB -0.791 30.854 31.823 -0.298 0.000 0.646 130 V HN 0.660 nan 8.190 nan 0.000 0.447 131 R N 0.164 120.211 120.500 -0.755 0.000 2.096 131 R HA -0.246 4.094 4.340 0.000 0.000 0.240 131 R C 2.295 178.414 176.300 -0.302 0.000 1.139 131 R CA 2.049 57.799 56.100 -0.584 0.000 0.952 131 R CB -0.529 29.394 30.300 -0.628 0.000 0.854 131 R HN 0.499 nan 8.270 nan 0.000 0.436 132 A N 1.022 123.694 122.820 -0.248 0.000 1.933 132 A HA -0.165 4.155 4.320 0.000 0.000 0.218 132 A C 2.215 179.710 177.584 -0.148 0.000 1.175 132 A CA 1.436 53.378 52.037 -0.159 0.000 0.628 132 A CB -0.435 18.491 19.000 -0.123 0.000 0.814 132 A HN 0.381 nan 8.150 nan 0.000 0.444 133 R N -0.683 119.717 120.500 -0.167 0.000 2.075 133 R HA 0.007 4.347 4.340 0.000 0.000 0.232 133 R C 2.018 178.216 176.300 -0.170 0.000 1.126 133 R CA 1.365 57.378 56.100 -0.144 0.000 0.963 133 R CB -0.487 29.731 30.300 -0.136 0.000 0.858 133 R HN 0.497 nan 8.270 nan 0.000 0.435 134 L N 0.061 121.143 121.223 -0.234 0.000 2.201 134 L HA -0.107 4.233 4.340 0.000 0.000 0.212 134 L C 2.568 179.282 176.870 -0.260 0.000 1.105 134 L CA 0.941 55.577 54.840 -0.341 0.000 0.775 134 L CB -0.302 41.483 42.059 -0.456 0.000 0.913 134 L HN 0.142 nan 8.230 nan 0.000 0.440 135 R N 0.311 120.716 120.500 -0.158 0.000 2.241 135 R HA -0.133 4.207 4.340 0.000 0.000 0.224 135 R C 2.264 178.530 176.300 -0.056 0.000 1.101 135 R CA 0.805 56.859 56.100 -0.076 0.000 0.995 135 R CB -0.022 30.242 30.300 -0.059 0.000 0.870 135 R HN 0.290 nan 8.270 nan 0.000 0.463 136 R N -0.516 119.939 120.500 -0.075 0.000 2.200 136 R HA -0.128 4.212 4.340 0.000 0.000 0.234 136 R C 1.887 178.168 176.300 -0.033 0.000 1.127 136 R CA 1.374 57.443 56.100 -0.052 0.000 0.989 136 R CB -0.042 30.222 30.300 -0.060 0.000 0.869 136 R HN 0.224 nan 8.270 nan 0.000 0.459 137 R N -0.665 119.811 120.500 -0.040 0.000 2.223 137 R HA 0.157 4.497 4.340 0.000 0.000 0.198 137 R C 0.769 177.115 176.300 0.077 0.000 0.984 137 R CA 0.550 56.662 56.100 0.020 0.000 1.018 137 R CB 0.847 31.164 30.300 0.028 0.000 0.945 137 R HN 0.271 nan 8.270 nan 0.000 0.479 138 G N 0.330 109.174 108.800 0.073 0.000 2.350 138 G HA2 -0.027 3.933 3.960 0.000 0.000 0.282 138 G HA3 -0.027 3.933 3.960 0.000 0.000 0.282 138 G C -3.000 171.964 174.900 0.106 0.000 1.314 138 G CA -1.261 43.890 45.100 0.085 0.000 0.915 138 G HN -0.210 nan 8.290 nan 0.000 0.499 139 P HA 0.446 nan 4.420 nan 0.000 0.269 139 P C -0.368 177.012 177.300 0.134 0.000 1.209 139 P CA -0.251 62.895 63.100 0.077 0.000 0.776 139 P CB 1.202 32.930 31.700 0.046 0.000 0.876 140 V N 3.173 123.149 119.914 0.103 0.000 2.378 140 V HA 0.296 4.416 4.120 0.000 0.000 0.288 140 V C 0.065 176.198 176.094 0.065 0.000 1.016 140 V CA -0.145 62.239 62.300 0.140 0.000 0.840 140 V CB 1.400 33.285 31.823 0.104 0.000 0.994 140 V HN 0.493 nan 8.190 nan 0.000 0.431 141 T N 4.638 119.181 114.554 -0.019 0.000 2.779 141 T HA 0.502 4.852 4.350 0.000 0.000 0.280 141 T C -0.268 174.267 174.700 -0.274 0.000 0.987 141 T CA -0.359 61.665 62.100 -0.127 0.000 0.966 141 T CB 1.628 70.396 68.868 -0.167 0.000 0.933 141 T HN 0.295 nan 8.240 nan 0.000 0.442 142 V N 4.943 124.764 119.914 -0.155 0.000 2.333 142 V HA 0.213 4.333 4.120 0.000 0.000 0.274 142 V C 0.230 176.274 176.094 -0.083 0.000 1.028 142 V CA -0.462 61.748 62.300 -0.149 0.000 0.851 142 V CB 0.480 32.266 31.823 -0.063 0.000 1.000 142 V HN 0.974 nan 8.190 nan 0.000 0.456 143 Y N 3.455 123.828 120.300 0.121 0.000 2.314 143 Y HA 0.308 4.858 4.550 0.000 0.000 0.293 143 Y C 1.510 177.483 175.900 0.123 0.000 1.129 143 Y CA 0.564 58.731 58.100 0.112 0.000 1.201 143 Y CB 0.482 39.014 38.460 0.121 0.000 0.999 143 Y HN 0.717 nan 8.280 nan 0.000 0.541 144 G N -1.022 107.965 108.800 0.313 0.000 2.489 144 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 144 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 144 G C -2.224 172.854 174.900 0.297 0.000 1.487 144 G CA -0.690 44.583 45.100 0.288 0.000 0.795 144 G HN -0.270 nan 8.290 nan 0.000 0.513 145 V N 1.665 121.714 119.914 0.225 0.000 2.445 145 V HA 0.679 4.799 4.120 0.000 0.000 0.283 145 V C -0.999 175.213 176.094 0.197 0.000 1.014 145 V CA -0.395 61.976 62.300 0.120 0.000 0.852 145 V CB 1.201 33.022 31.823 -0.003 0.000 1.021 145 V HN 0.900 nan 8.190 nan 0.000 0.435 146 D N 2.280 122.872 120.400 0.320 0.000 2.725 146 D HA 0.344 4.984 4.640 0.000 0.000 0.292 146 D C 0.382 176.922 176.300 0.401 0.000 1.288 146 D CA -0.620 53.588 54.000 0.346 0.000 0.784 146 D CB 2.152 43.185 40.800 0.388 0.000 1.308 146 D HN 0.226 nan 8.370 nan 0.000 0.429 147 K N -0.134 120.415 120.400 0.248 0.000 2.365 147 K HA 0.194 4.514 4.320 0.000 0.000 0.197 147 K C -0.018 176.484 176.600 -0.164 0.000 1.042 147 K CA 0.606 56.889 56.287 -0.008 0.000 0.987 147 K CB 0.287 32.623 32.500 -0.274 0.000 0.779 147 K HN 0.143 nan 8.250 nan 0.000 0.484 148 F N 1.689 121.735 119.950 0.160 0.000 2.467 148 F HA 0.314 4.841 4.527 0.000 0.000 0.336 148 F C -2.035 173.676 175.800 -0.149 0.000 1.123 148 F CA -2.751 55.241 58.000 -0.013 0.000 0.964 148 F CB 1.456 40.434 39.000 -0.038 0.000 1.136 148 F HN -0.142 nan 8.300 nan 0.000 0.447 149 P HA 0.390 nan 4.420 nan 0.000 0.306 149 P C -1.037 176.107 177.300 -0.259 0.000 1.309 149 P CA -0.808 61.833 63.100 -0.765 0.000 0.759 149 P CB 1.100 32.100 31.700 -1.167 0.000 1.314 150 R N 0.117 120.492 120.500 -0.210 0.000 2.265 150 R HA 0.292 4.632 4.340 0.000 0.000 0.314 150 R C 1.593 177.908 176.300 0.025 0.000 1.053 150 R CA -0.308 55.742 56.100 -0.083 0.000 0.931 150 R CB 0.434 30.657 30.300 -0.128 0.000 1.024 150 R HN 0.510 nan 8.270 nan 0.000 0.457 151 M N 3.653 123.255 119.600 0.004 0.000 2.082 151 M HA -0.198 4.282 4.480 0.000 0.000 0.258 151 M C 1.603 177.946 176.300 0.073 0.000 1.069 151 M CA 2.137 57.457 55.300 0.034 0.000 1.102 151 M CB 0.058 32.641 32.600 -0.030 0.000 1.336 151 M HN 0.575 nan 8.290 nan 0.000 0.404 152 V N -2.362 117.545 119.914 -0.012 0.000 3.078 152 V HA -0.151 3.969 4.120 0.000 0.000 0.265 152 V C 0.831 176.868 176.094 -0.096 0.000 1.122 152 V CA 1.764 64.034 62.300 -0.051 0.000 1.141 152 V CB -1.228 30.543 31.823 -0.085 0.000 0.735 152 V HN 0.370 nan 8.190 nan 0.000 0.498 153 D N -1.037 119.295 120.400 -0.114 0.000 2.349 153 D HA 0.093 4.733 4.640 0.000 0.000 0.224 153 D C 1.244 177.118 176.300 -0.711 0.000 1.029 153 D CA 0.891 54.672 54.000 -0.363 0.000 0.879 153 D CB 0.167 40.746 40.800 -0.369 0.000 0.906 153 D HN 0.694 nan 8.370 nan 0.000 0.528 154 Y N -1.143 119.100 120.300 -0.096 0.000 2.723 154 Y HA 0.259 4.809 4.550 -0.000 0.000 0.272 154 Y C 0.482 176.509 175.900 0.212 0.000 1.142 154 Y CA -0.249 57.897 58.100 0.077 0.000 1.217 154 Y CB 1.385 39.887 38.460 0.069 0.000 1.391 154 Y HN -0.241 nan 8.280 nan 0.000 0.479 155 V N 0.667 120.693 119.914 0.186 0.000 2.891 155 V HA 0.530 4.650 4.120 0.000 0.000 0.304 155 V C -1.714 174.356 176.094 -0.040 0.000 1.171 155 V CA -0.932 61.402 62.300 0.056 0.000 0.943 155 V CB 2.122 33.852 31.823 -0.154 0.000 1.037 155 V HN -0.221 nan 8.190 nan 0.000 0.427 156 V N 8.634 128.516 119.914 -0.054 0.000 2.318 156 V HA 0.458 4.578 4.120 0.000 0.000 0.271 156 V C -1.984 174.052 176.094 -0.096 0.000 1.030 156 V CA -1.276 60.980 62.300 -0.072 0.000 0.844 156 V CB 1.253 33.044 31.823 -0.055 0.000 1.015 156 V HN 0.879 nan 8.190 nan 0.000 0.460 157 P HA 0.257 nan 4.420 nan 0.000 0.275 157 P C 0.184 177.433 177.300 -0.085 0.000 1.227 157 P CA -0.129 62.896 63.100 -0.124 0.000 0.781 157 P CB 0.428 32.042 31.700 -0.143 0.000 0.906 158 T N -1.917 112.596 114.554 -0.068 0.000 2.860 158 T HA 0.406 4.756 4.350 0.000 0.000 0.299 158 T C 1.144 175.815 174.700 -0.048 0.000 1.045 158 T CA 0.196 62.267 62.100 -0.047 0.000 1.071 158 T CB 0.215 69.065 68.868 -0.031 0.000 0.985 158 T HN 0.848 nan 8.240 nan 0.000 0.537 159 G N 0.081 108.858 108.800 -0.038 0.000 2.143 159 G HA2 -0.142 3.818 3.960 0.000 0.000 0.248 159 G HA3 -0.142 3.818 3.960 0.000 0.000 0.248 159 G C -0.063 174.813 174.900 -0.040 0.000 0.991 159 G CA 0.016 45.096 45.100 -0.034 0.000 0.689 159 G HN 1.072 nan 8.290 nan 0.000 0.522 160 V N 0.117 120.003 119.914 -0.048 0.000 2.823 160 V HA 0.751 4.871 4.120 0.000 0.000 0.312 160 V C 0.287 176.350 176.094 -0.052 0.000 1.072 160 V CA -1.050 61.218 62.300 -0.054 0.000 0.937 160 V CB 1.971 33.752 31.823 -0.070 0.000 1.013 160 V HN 0.368 nan 8.190 nan 0.000 0.430 161 R N 3.585 124.053 120.500 -0.053 0.000 2.637 161 R HA 0.770 5.110 4.340 0.000 0.000 0.291 161 R C -1.446 174.809 176.300 -0.075 0.000 0.963 161 R CA -0.688 55.377 56.100 -0.059 0.000 0.901 161 R CB 2.317 32.587 30.300 -0.049 0.000 1.160 161 R HN 0.572 nan 8.270 nan 0.000 0.457 162 I N 1.862 122.378 120.570 -0.090 0.000 2.503 162 I HA 0.201 4.371 4.170 0.000 0.000 0.282 162 I C 0.727 176.753 176.117 -0.152 0.000 1.059 162 I CA -0.283 60.950 61.300 -0.111 0.000 1.081 162 I CB 2.014 39.956 38.000 -0.098 0.000 1.210 162 I HN 0.796 nan 8.210 nan 0.000 0.450 163 A N 3.675 126.355 122.820 -0.234 0.000 1.930 163 A HA -0.085 4.235 4.320 0.000 0.000 0.217 163 A C 0.807 178.176 177.584 -0.358 0.000 1.175 163 A CA 1.511 53.312 52.037 -0.393 0.000 0.627 163 A CB -0.084 18.399 19.000 -0.863 0.000 0.815 163 A HN 0.688 nan 8.150 nan 0.000 0.443 164 D N -1.757 118.479 120.400 -0.273 0.000 2.402 164 D HA 0.541 5.181 4.640 0.000 0.000 0.252 164 D C 0.172 176.422 176.300 -0.084 0.000 1.294 164 D CA 0.202 54.123 54.000 -0.132 0.000 0.948 164 D CB 1.208 41.972 40.800 -0.059 0.000 1.202 164 D HN 0.052 nan 8.370 nan 0.000 0.561 165 A N 3.251 126.020 122.820 -0.086 0.000 2.238 165 A HA 0.022 4.342 4.320 0.000 0.000 0.208 165 A C 1.303 178.850 177.584 -0.062 0.000 1.177 165 A CA 0.190 52.179 52.037 -0.080 0.000 0.804 165 A CB 0.013 18.955 19.000 -0.097 0.000 0.823 165 A HN 0.451 nan 8.150 nan 0.000 0.482 166 D N 0.422 120.796 120.400 -0.043 0.000 2.309 166 D HA -0.083 4.557 4.640 0.000 0.000 0.212 166 D C 1.408 177.740 176.300 0.052 0.000 0.968 166 D CA 0.749 54.742 54.000 -0.012 0.000 0.882 166 D CB -0.006 40.799 40.800 0.009 0.000 0.918 166 D HN 0.369 nan 8.370 nan 0.000 0.503 167 R N 0.206 120.747 120.500 0.067 0.000 2.466 167 R HA 0.202 4.542 4.340 0.000 0.000 0.279 167 R C -0.299 176.082 176.300 0.135 0.000 0.976 167 R CA -0.033 56.183 56.100 0.194 0.000 1.081 167 R CB 1.205 31.615 30.300 0.183 0.000 1.215 167 R HN -0.032 nan 8.270 nan 0.000 0.546 168 V N 1.960 121.884 119.914 0.016 0.000 2.447 168 V HA 0.311 4.431 4.120 0.000 0.000 0.292 168 V C 0.272 176.331 176.094 -0.058 0.000 1.021 168 V CA -0.858 61.385 62.300 -0.096 0.000 0.850 168 V CB 2.144 33.905 31.823 -0.104 0.000 1.005 168 V HN 0.112 nan 8.190 nan 0.000 0.426 169 R N 2.386 122.842 120.500 -0.073 0.000 2.594 169 R HA 0.373 4.713 4.340 0.000 0.000 0.272 169 R C -0.224 176.060 176.300 -0.026 0.000 1.074 169 R CA -0.745 55.349 56.100 -0.010 0.000 1.105 169 R CB 0.792 31.096 30.300 0.007 0.000 1.008 169 R HN 0.548 nan 8.270 nan 0.000 0.472 170 L N 1.707 122.921 121.223 -0.015 0.000 2.540 170 L HA 0.106 4.446 4.340 0.000 0.000 0.276 170 L C 1.106 177.982 176.870 0.009 0.000 1.212 170 L CA 2.011 56.816 54.840 -0.060 0.000 0.893 170 L CB 0.589 42.523 42.059 -0.209 0.000 1.138 170 L HN 0.926 nan 8.230 nan 0.000 0.491 171 G N 2.728 111.534 108.800 0.011 0.000 2.218 171 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 171 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 171 G C 0.354 175.286 174.900 0.053 0.000 0.994 171 G CA 0.081 45.230 45.100 0.080 0.000 0.637 171 G HN 1.233 nan 8.290 nan 0.000 0.505 172 A N 0.882 123.697 122.820 -0.008 0.000 2.425 172 A HA 0.564 4.884 4.320 0.000 0.000 0.249 172 A C 0.122 177.712 177.584 0.011 0.000 1.084 172 A CA 0.191 52.199 52.037 -0.048 0.000 0.781 172 A CB 0.200 19.125 19.000 -0.124 0.000 1.019 172 A HN 0.806 nan 8.150 nan 0.000 0.490 173 H N 3.629 122.652 119.070 -0.080 0.000 2.638 173 H HA 0.472 5.028 4.556 0.000 0.000 0.303 173 H C -1.578 173.713 175.328 -0.062 0.000 1.034 173 H CA -0.415 55.600 56.048 -0.054 0.000 1.225 173 H CB 0.447 30.180 29.762 -0.047 0.000 1.394 173 H HN 0.545 nan 8.280 nan 0.000 0.477 174 L N 5.187 126.299 121.223 -0.186 0.000 2.295 174 L HA 0.466 4.806 4.340 0.000 0.000 0.281 174 L C 0.652 177.426 176.870 -0.160 0.000 1.018 174 L CA -0.834 53.938 54.840 -0.112 0.000 0.841 174 L CB 1.301 43.299 42.059 -0.102 0.000 1.218 174 L HN 0.541 nan 8.230 nan 0.000 0.424 175 A N 5.288 128.068 122.820 -0.067 0.000 2.366 175 A HA 0.579 4.899 4.320 0.000 0.000 0.249 175 A C -2.303 175.253 177.584 -0.046 0.000 1.084 175 A CA -1.165 50.840 52.037 -0.053 0.000 0.794 175 A CB -0.215 18.819 19.000 0.057 0.000 1.034 175 A HN 0.410 nan 8.150 nan 0.000 0.491 176 P HA 0.252 nan 4.420 nan 0.000 0.266 176 P C 0.970 178.258 177.300 -0.020 0.000 1.195 176 P CA 1.870 64.951 63.100 -0.033 0.000 0.768 176 P CB 0.619 32.305 31.700 -0.024 0.000 0.838 177 G N 1.233 110.019 108.800 -0.022 0.000 2.195 177 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 177 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 177 G C 0.263 175.152 174.900 -0.019 0.000 0.984 177 G CA 0.025 45.115 45.100 -0.017 0.000 0.633 177 G HN 0.602 nan 8.290 nan 0.000 0.525 178 T N 1.969 116.508 114.554 -0.026 0.000 2.832 178 T HA 0.540 4.890 4.350 0.000 0.000 0.296 178 T C 0.137 174.815 174.700 -0.036 0.000 0.968 178 T CA 0.842 62.925 62.100 -0.029 0.000 1.107 178 T CB 1.433 70.281 68.868 -0.034 0.000 0.916 178 T HN 0.216 nan 8.240 nan 0.000 0.517 179 T N 3.139 117.674 114.554 -0.032 0.000 2.809 179 T HA 0.451 4.801 4.350 0.000 0.000 0.284 179 T C -0.334 174.342 174.700 -0.040 0.000 0.992 179 T CA -0.540 61.538 62.100 -0.037 0.000 0.957 179 T CB 1.088 69.940 68.868 -0.026 0.000 0.942 179 T HN 0.316 nan 8.240 nan 0.000 0.439 180 V N 5.534 125.414 119.914 -0.057 0.000 2.350 180 V HA 0.403 4.523 4.120 0.000 0.000 0.276 180 V C 0.266 176.317 176.094 -0.070 0.000 1.028 180 V CA -0.786 61.480 62.300 -0.057 0.000 0.860 180 V CB 1.065 32.845 31.823 -0.071 0.000 0.990 180 V HN 0.796 nan 8.190 nan 0.000 0.453 181 M N 2.548 122.127 119.600 -0.035 0.000 2.154 181 M HA 0.362 4.842 4.480 0.000 0.000 0.251 181 M C 1.465 177.752 176.300 -0.022 0.000 1.200 181 M CA -0.178 55.108 55.300 -0.024 0.000 0.967 181 M CB 0.108 32.752 32.600 0.074 0.000 1.362 181 M HN 0.677 nan 8.290 nan 0.000 0.522 182 H N -0.431 118.645 119.070 0.010 0.000 2.421 182 H HA -0.107 4.449 4.556 0.000 0.000 0.298 182 H C 1.440 176.785 175.328 0.028 0.000 1.087 182 H CA 1.474 57.531 56.048 0.016 0.000 1.330 182 H CB -0.001 29.767 29.762 0.011 0.000 1.388 182 H HN 0.513 nan 8.280 nan 0.000 0.526 183 E N 0.888 121.186 120.200 0.164 0.000 2.442 183 E HA 0.083 4.433 4.350 0.000 0.000 0.195 183 E C 1.000 177.658 176.600 0.097 0.000 1.030 183 E CA 0.190 56.654 56.400 0.107 0.000 0.869 183 E CB -0.106 29.642 29.700 0.079 0.000 0.857 183 E HN 0.426 nan 8.360 nan 0.000 0.505 184 G N 0.301 109.151 108.800 0.083 0.000 2.544 184 G HA2 0.266 4.226 3.960 0.000 0.000 0.242 184 G HA3 0.266 4.226 3.960 0.000 0.000 0.242 184 G C -0.928 174.057 174.900 0.142 0.000 1.247 184 G CA -0.197 44.947 45.100 0.074 0.000 0.840 184 G HN 0.173 nan 8.290 nan 0.000 0.578 185 F N 1.775 121.712 119.950 -0.022 0.000 2.574 185 F HA 0.583 5.110 4.527 0.000 0.000 0.313 185 F C -1.107 174.670 175.800 -0.038 0.000 1.130 185 F CA -1.092 56.891 58.000 -0.028 0.000 0.936 185 F CB 2.111 41.098 39.000 -0.022 0.000 1.219 185 F HN 0.409 nan 8.300 nan 0.000 0.445 186 V N 5.992 125.311 119.914 -0.992 0.000 2.483 186 V HA 0.381 4.501 4.120 0.000 0.000 0.297 186 V C -0.218 175.183 176.094 -1.154 0.000 1.027 186 V CA -0.867 60.893 62.300 -0.900 0.000 0.855 186 V CB 1.332 32.912 31.823 -0.406 0.000 0.995 186 V HN 0.849 nan 8.190 nan 0.000 0.424 187 N N 2.017 120.132 118.700 -0.976 0.000 2.366 187 N HA 0.286 5.026 4.740 0.000 0.000 0.277 187 N C -0.390 174.932 175.510 -0.314 0.000 1.275 187 N CA -0.347 52.378 53.050 -0.542 0.000 0.964 187 N CB 0.772 39.094 38.487 -0.275 0.000 1.167 187 N HN 0.664 nan 8.380 nan 0.000 0.568 188 Y N -0.098 120.015 120.300 -0.311 0.000 2.330 188 Y HA 0.193 4.743 4.550 0.000 0.000 0.341 188 Y C 0.806 176.598 175.900 -0.180 0.000 1.278 188 Y CA -0.875 57.088 58.100 -0.228 0.000 1.453 188 Y CB -0.035 38.282 38.460 -0.239 0.000 1.342 188 Y HN 0.689 nan 8.280 nan 0.000 0.590 189 N N -0.082 118.587 118.700 -0.051 0.000 2.714 189 N HA -0.180 4.560 4.740 0.000 0.000 0.252 189 N C -1.454 173.872 175.510 -0.307 0.000 1.014 189 N CA 0.939 53.876 53.050 -0.189 0.000 0.735 189 N CB -1.224 37.116 38.487 -0.244 0.000 0.924 189 N HN 1.225 nan 8.380 nan 0.000 0.540 190 A N -1.568 121.125 122.820 -0.211 0.000 2.610 190 A HA 0.923 5.243 4.320 0.000 0.000 0.291 190 A C 0.653 178.168 177.584 -0.114 0.000 1.086 190 A CA 0.289 52.211 52.037 -0.192 0.000 0.677 190 A CB 1.188 20.043 19.000 -0.241 0.000 1.278 190 A HN 1.283 nan 8.150 nan 0.000 0.414 191 G N -0.866 107.881 108.800 -0.088 0.000 2.288 191 G HA2 0.576 4.536 3.960 0.000 0.000 0.227 191 G HA3 0.576 4.536 3.960 0.000 0.000 0.227 191 G C -0.291 174.611 174.900 0.003 0.000 1.339 191 G CA 0.708 45.788 45.100 -0.035 0.000 1.057 191 G HN 2.225 nan 8.290 nan 0.000 0.470 192 T N -0.854 113.744 114.554 0.073 0.000 2.885 192 T HA 0.699 5.050 4.350 0.000 0.000 0.285 192 T C 1.052 175.826 174.700 0.123 0.000 1.019 192 T CA -0.574 61.560 62.100 0.057 0.000 1.010 192 T CB 1.888 70.773 68.868 0.029 0.000 1.022 192 T HN 0.657 nan 8.240 nan 0.000 0.466 193 L N 0.886 122.147 121.223 0.063 0.000 2.554 193 L HA 0.439 4.779 4.340 0.000 0.000 0.225 193 L C 1.398 178.312 176.870 0.073 0.000 1.104 193 L CA 0.175 55.061 54.840 0.076 0.000 0.866 193 L CB -0.244 41.827 42.059 0.019 0.000 1.047 193 L HN 1.007 nan 8.230 nan 0.000 0.468 194 G N -0.681 108.147 108.800 0.046 0.000 2.933 194 G HA2 0.580 4.540 3.960 0.000 0.000 0.203 194 G HA3 0.580 4.540 3.960 0.000 0.000 0.203 194 G C -1.433 173.475 174.900 0.014 0.000 1.170 194 G CA 0.103 45.220 45.100 0.028 0.000 0.880 194 G HN -0.039 nan 8.290 nan 0.000 0.573 195 A N 0.004 122.828 122.820 0.006 0.000 2.347 195 A HA 0.697 5.017 4.320 0.000 0.000 0.287 195 A C -0.004 177.579 177.584 -0.002 0.000 1.199 195 A CA 0.178 52.214 52.037 -0.001 0.000 0.851 195 A CB 0.028 19.027 19.000 -0.002 0.000 1.118 195 A HN 0.896 nan 8.150 nan 0.000 0.525 196 S N 1.514 117.210 115.700 -0.006 0.000 2.540 196 S HA 0.510 4.980 4.470 0.000 0.000 0.275 196 S C -0.606 173.987 174.600 -0.012 0.000 1.123 196 S CA -0.528 57.668 58.200 -0.008 0.000 0.907 196 S CB 1.430 64.625 63.200 -0.009 0.000 1.081 196 S HN 0.820 nan 8.310 nan 0.000 0.476 197 M N 4.059 123.653 119.600 -0.009 0.000 2.105 197 M HA 0.449 4.929 4.480 0.000 0.000 0.350 197 M C -1.536 174.759 176.300 -0.009 0.000 1.308 197 M CA -0.096 55.199 55.300 -0.008 0.000 1.108 197 M CB 0.129 32.728 32.600 -0.002 0.000 1.622 197 M HN 0.331 nan 8.290 nan 0.000 0.468 198 V N 6.880 126.787 119.914 -0.013 0.000 2.293 198 V HA 0.326 4.446 4.120 0.000 0.000 0.275 198 V C 0.051 176.146 176.094 0.001 0.000 1.021 198 V CA -0.284 62.008 62.300 -0.013 0.000 0.815 198 V CB 0.611 32.415 31.823 -0.031 0.000 1.025 198 V HN 0.932 nan 8.190 nan 0.000 0.448 199 E N 2.924 123.131 120.200 0.012 0.000 2.603 199 E HA 0.368 4.718 4.350 0.000 0.000 0.211 199 E C 0.821 177.443 176.600 0.036 0.000 0.995 199 E CA 0.039 56.456 56.400 0.030 0.000 0.990 199 E CB 1.722 31.441 29.700 0.031 0.000 1.036 199 E HN 0.763 nan 8.360 nan 0.000 0.475 200 G N 0.872 109.690 108.800 0.030 0.000 3.166 200 G HA2 0.489 4.449 3.960 0.000 0.000 0.267 200 G HA3 0.489 4.449 3.960 0.000 0.000 0.267 200 G C -0.988 173.954 174.900 0.070 0.000 1.256 200 G CA -0.885 44.242 45.100 0.044 0.000 0.859 200 G HN -0.095 nan 8.290 nan 0.000 0.590 201 R N -0.001 120.552 120.500 0.088 0.000 2.295 201 R HA 0.441 4.781 4.340 0.000 0.000 0.324 201 R C -0.755 175.610 176.300 0.107 0.000 0.968 201 R CA -0.395 55.812 56.100 0.179 0.000 0.837 201 R CB 1.708 32.138 30.300 0.216 0.000 1.133 201 R HN 0.270 nan 8.270 nan 0.000 0.450 202 I N 2.650 123.246 120.570 0.044 0.000 2.306 202 I HA 0.141 4.311 4.170 0.000 0.000 0.288 202 I C 0.227 176.311 176.117 -0.054 0.000 1.036 202 I CA -0.241 61.032 61.300 -0.044 0.000 1.221 202 I CB 1.543 39.471 38.000 -0.120 0.000 1.385 202 I HN 0.556 nan 8.210 nan 0.000 0.472 203 S N 4.255 119.956 115.700 0.000 0.000 2.600 203 S HA 0.405 4.875 4.470 0.000 0.000 0.265 203 S C 0.575 175.100 174.600 -0.125 0.000 1.325 203 S CA -0.756 57.445 58.200 0.003 0.000 1.002 203 S CB 1.114 64.320 63.200 0.010 0.000 0.921 203 S HN 0.722 nan 8.310 nan 0.000 0.554 204 A N 0.569 123.266 122.820 -0.204 0.000 2.531 204 A HA 0.471 4.791 4.320 0.000 0.000 0.236 204 A C 1.550 178.966 177.584 -0.280 0.000 1.062 204 A CA 0.313 52.093 52.037 -0.429 0.000 0.760 204 A CB -1.142 17.432 19.000 -0.709 0.000 0.995 204 A HN 1.805 nan 8.150 nan 0.000 0.501 205 G N 0.604 109.224 108.800 -0.300 0.000 2.234 205 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 205 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 205 G C 0.279 175.220 174.900 0.069 0.000 0.987 205 G CA 0.235 45.267 45.100 -0.113 0.000 0.625 205 G HN 1.460 nan 8.290 nan 0.000 0.532 206 V N 1.317 121.206 119.914 -0.041 0.000 2.461 206 V HA 0.583 4.703 4.120 0.000 0.000 0.275 206 V C 0.568 176.644 176.094 -0.030 0.000 1.047 206 V CA -0.468 61.825 62.300 -0.012 0.000 0.955 206 V CB 1.671 33.473 31.823 -0.036 0.000 0.988 206 V HN 0.282 nan 8.190 nan 0.000 0.471 207 V N 5.661 125.574 119.914 -0.002 0.000 2.628 207 V HA 0.545 4.665 4.120 0.000 0.000 0.306 207 V C -0.304 175.779 176.094 -0.018 0.000 1.045 207 V CA -0.602 61.687 62.300 -0.019 0.000 0.905 207 V CB 2.174 33.995 31.823 -0.002 0.000 0.997 207 V HN 0.574 nan 8.190 nan 0.000 0.436 208 V N 3.094 122.996 119.914 -0.019 0.000 2.487 208 V HA 0.696 4.816 4.120 0.000 0.000 0.298 208 V C 0.700 176.791 176.094 -0.005 0.000 1.028 208 V CA -0.336 61.955 62.300 -0.014 0.000 0.860 208 V CB 1.720 33.532 31.823 -0.018 0.000 0.991 208 V HN 0.989 nan 8.190 nan 0.000 0.427 209 G N 1.855 110.653 108.800 -0.003 0.000 2.562 209 G HA2 0.311 4.271 3.960 0.000 0.000 0.275 209 G HA3 0.311 4.271 3.960 0.000 0.000 0.275 209 G C -0.331 174.571 174.900 0.004 0.000 1.196 209 G CA -0.318 44.783 45.100 0.001 0.000 0.908 209 G HN 0.696 nan 8.290 nan 0.000 0.524 210 D N -0.589 119.816 120.400 0.007 0.000 2.531 210 D HA 0.311 4.951 4.640 0.000 0.000 0.239 210 D C 1.512 177.815 176.300 0.005 0.000 1.144 210 D CA 1.838 55.843 54.000 0.008 0.000 0.869 210 D CB 0.326 41.131 40.800 0.009 0.000 1.160 210 D HN 0.991 nan 8.370 nan 0.000 0.484 211 G N 2.476 111.278 108.800 0.003 0.000 2.176 211 G HA2 -0.246 3.715 3.960 0.000 0.000 0.253 211 G HA3 -0.246 3.715 3.960 0.000 0.000 0.253 211 G C 0.421 175.322 174.900 0.001 0.000 0.979 211 G CA 0.378 45.479 45.100 0.002 0.000 0.641 211 G HN 0.612 nan 8.290 nan 0.000 0.530 212 S N 1.175 116.875 115.700 0.000 0.000 2.565 212 S HA 0.562 5.032 4.470 0.000 0.000 0.274 212 S C -0.454 174.143 174.600 -0.004 0.000 1.309 212 S CA -0.355 57.844 58.200 -0.001 0.000 1.043 212 S CB 1.412 64.610 63.200 -0.002 0.000 0.939 212 S HN 0.330 nan 8.310 nan 0.000 0.504 213 D N 1.375 121.772 120.400 -0.004 0.000 2.498 213 D HA 0.429 5.069 4.640 0.000 0.000 0.247 213 D C -0.914 175.380 176.300 -0.009 0.000 1.070 213 D CA -0.348 53.649 54.000 -0.006 0.000 0.842 213 D CB 1.844 42.643 40.800 -0.003 0.000 1.361 213 D HN 0.176 nan 8.370 nan 0.000 0.484 214 V N 1.936 121.843 119.914 -0.011 0.000 2.328 214 V HA 0.531 4.651 4.120 0.000 0.000 0.278 214 V C 1.074 177.163 176.094 -0.009 0.000 1.021 214 V CA -0.741 61.549 62.300 -0.016 0.000 0.838 214 V CB 1.249 33.061 31.823 -0.017 0.000 0.999 214 V HN 0.600 nan 8.190 nan 0.000 0.447 215 G N 3.321 112.113 108.800 -0.012 0.000 2.667 215 G HA2 0.425 4.385 3.960 0.000 0.000 0.250 215 G HA3 0.425 4.385 3.960 0.000 0.000 0.250 215 G C 0.618 175.519 174.900 0.001 0.000 1.212 215 G CA -0.001 45.096 45.100 -0.005 0.000 0.874 215 G HN 1.021 nan 8.290 nan 0.000 0.561 216 G N -1.349 107.456 108.800 0.009 0.000 2.254 216 G HA2 0.503 4.463 3.960 0.000 0.000 0.253 216 G HA3 0.503 4.463 3.960 0.000 0.000 0.253 216 G C 1.282 176.191 174.900 0.015 0.000 1.246 216 G CA 0.745 45.856 45.100 0.018 0.000 0.946 216 G HN 1.988 nan 8.290 nan 0.000 0.474 217 G N 1.059 109.873 108.800 0.023 0.000 2.184 217 G HA2 0.091 4.051 3.960 0.000 0.000 0.264 217 G HA3 0.091 4.051 3.960 0.000 0.000 0.264 217 G C 0.818 175.724 174.900 0.010 0.000 0.975 217 G CA 0.667 45.780 45.100 0.022 0.000 0.642 217 G HN 1.951 nan 8.290 nan 0.000 0.536 218 A N -0.227 122.588 122.820 -0.008 0.000 2.425 218 A HA 0.676 4.996 4.320 0.000 0.000 0.242 218 A C 0.788 178.349 177.584 -0.038 0.000 1.077 218 A CA 1.152 53.161 52.037 -0.047 0.000 0.781 218 A CB 0.757 19.720 19.000 -0.062 0.000 1.020 218 A HN 1.700 nan 8.150 nan 0.000 0.494 219 S N 1.344 116.986 115.700 -0.098 0.000 2.596 219 S HA 0.601 5.071 4.470 0.000 0.000 0.318 219 S C -0.731 173.814 174.600 -0.093 0.000 1.097 219 S CA -0.597 57.584 58.200 -0.032 0.000 1.080 219 S CB -0.054 63.201 63.200 0.092 0.000 0.991 219 S HN 0.483 nan 8.310 nan 0.000 0.471 220 I N 5.524 126.080 120.570 -0.022 0.000 2.328 220 I HA 0.307 4.477 4.170 0.000 0.000 0.287 220 I C 0.382 176.513 176.117 0.023 0.000 1.012 220 I CA -0.505 60.778 61.300 -0.029 0.000 1.195 220 I CB 1.428 39.409 38.000 -0.033 0.000 1.350 220 I HN 0.493 nan 8.210 nan 0.000 0.464 221 M N 3.302 122.929 119.600 0.045 0.000 2.232 221 M HA 0.129 4.609 4.480 0.000 0.000 0.321 221 M C 1.538 177.851 176.300 0.021 0.000 1.101 221 M CA 0.411 55.744 55.300 0.055 0.000 1.181 221 M CB 0.741 33.386 32.600 0.075 0.000 1.432 221 M HN 0.794 nan 8.290 nan 0.000 0.457 222 G N 0.223 109.031 108.800 0.013 0.000 2.408 222 G HA2 0.008 3.968 3.960 0.000 0.000 0.215 222 G HA3 0.008 3.968 3.960 0.000 0.000 0.215 222 G C 0.414 175.319 174.900 0.009 0.000 1.156 222 G CA 0.870 45.970 45.100 -0.000 0.000 0.793 222 G HN 0.728 nan 8.290 nan 0.000 0.535 223 T N -2.871 111.690 114.554 0.012 0.000 2.883 223 T HA 0.570 4.920 4.350 0.000 0.000 0.296 223 T C -1.059 173.647 174.700 0.010 0.000 1.117 223 T CA -0.859 61.253 62.100 0.020 0.000 1.006 223 T CB 2.140 71.024 68.868 0.026 0.000 1.191 223 T HN 0.138 nan 8.240 nan 0.000 0.508 224 L N 3.340 124.567 121.223 0.006 0.000 2.295 224 L HA 0.481 4.821 4.340 0.000 0.000 0.288 224 L C 0.948 177.797 176.870 -0.036 0.000 1.079 224 L CA 0.090 54.913 54.840 -0.027 0.000 0.830 224 L CB 0.011 42.032 42.059 -0.064 0.000 1.200 224 L HN 1.020 nan 8.230 nan 0.000 0.438 230 H N 0.480 119.534 119.070 -0.027 0.000 2.722 230 H HA 0.456 5.012 4.556 0.000 0.000 0.328 230 H C 0.680 175.982 175.328 -0.043 0.000 1.067 230 H CA -0.598 55.425 56.048 -0.041 0.000 1.447 230 H CB 0.369 30.108 29.762 -0.038 0.000 1.469 230 H HN 0.203 nan 8.280 nan 0.000 0.544 231 V N 4.351 124.288 119.914 0.040 0.000 2.843 231 V HA -0.039 4.081 4.120 0.000 0.000 0.305 231 V C 1.108 177.208 176.094 0.010 0.000 1.065 231 V CA 0.048 62.349 62.300 0.001 0.000 1.116 231 V CB 0.321 32.096 31.823 -0.080 0.000 0.968 231 V HN 0.616 nan 8.190 nan 0.000 0.487 232 I N 4.244 124.820 120.570 0.010 0.000 2.428 232 I HA 0.380 4.550 4.170 0.000 0.000 0.289 232 I C 0.402 176.518 176.117 -0.002 0.000 1.019 232 I CA 0.452 61.753 61.300 0.002 0.000 1.351 232 I CB 1.460 39.458 38.000 -0.004 0.000 1.412 232 I HN 0.855 nan 8.210 nan 0.000 0.513 233 S N 6.784 122.479 115.700 -0.007 0.000 2.627 233 S HA 0.688 5.158 4.470 0.000 0.000 0.283 233 S C -0.934 173.661 174.600 -0.009 0.000 1.127 233 S CA -0.891 57.305 58.200 -0.008 0.000 0.863 233 S CB 2.320 65.514 63.200 -0.010 0.000 1.121 233 S HN 0.290 nan 8.310 nan 0.000 0.479 234 I N 1.738 122.303 120.570 -0.009 0.000 2.465 234 I HA 0.543 4.713 4.170 0.000 0.000 0.291 234 I C 1.156 177.272 176.117 -0.002 0.000 1.014 234 I CA -0.268 61.029 61.300 -0.006 0.000 1.093 234 I CB 1.206 39.199 38.000 -0.012 0.000 1.267 234 I HN 1.035 nan 8.210 nan 0.000 0.431 235 G N 6.082 114.884 108.800 0.004 0.000 2.624 235 G HA2 0.270 4.230 3.960 0.000 0.000 0.217 235 G HA3 0.270 4.230 3.960 0.000 0.000 0.217 235 G C -0.118 174.785 174.900 0.004 0.000 1.506 235 G CA -0.411 44.691 45.100 0.004 0.000 1.072 235 G HN 0.523 nan 8.290 nan 0.000 0.568 236 K N -0.081 120.322 120.400 0.005 0.000 2.130 236 K HA 0.452 4.772 4.320 0.000 0.000 0.268 236 K C -0.054 176.549 176.600 0.005 0.000 0.983 236 K CA -0.476 55.814 56.287 0.004 0.000 0.893 236 K CB 1.366 33.868 32.500 0.004 0.000 1.066 236 K HN 0.480 nan 8.250 nan 0.000 0.450 237 R N -0.545 119.958 120.500 0.004 0.000 3.651 237 R HA -0.185 4.155 4.340 0.000 0.000 0.292 237 R C -0.662 175.642 176.300 0.007 0.000 1.161 237 R CA 0.142 56.244 56.100 0.004 0.000 0.787 237 R CB -2.736 27.566 30.300 0.004 0.000 1.249 237 R HN 0.552 nan 8.270 nan 0.000 0.476 238 C N 0.254 119.559 119.300 0.008 0.000 2.382 238 C HA 0.678 5.138 4.460 0.000 0.000 0.363 238 C C 0.561 175.556 174.990 0.008 0.000 1.213 238 C CA -0.685 58.341 59.018 0.013 0.000 2.363 238 C CB 1.047 28.796 27.740 0.015 0.000 2.397 238 C HN 0.403 nan 8.230 nan 0.000 0.573 239 L N 2.523 123.753 121.223 0.012 0.000 2.406 239 L HA 0.601 4.941 4.340 0.000 0.000 0.272 239 L C -1.021 175.851 176.870 0.004 0.000 0.980 239 L CA -0.003 54.841 54.840 0.006 0.000 0.831 239 L CB 0.892 42.956 42.059 0.008 0.000 1.253 239 L HN 0.570 nan 8.230 nan 0.000 0.406 240 L N 4.854 126.070 121.223 -0.012 0.000 2.272 240 L HA 0.612 4.952 4.340 0.000 0.000 0.289 240 L C 0.953 177.809 176.870 -0.024 0.000 1.032 240 L CA -0.615 54.208 54.840 -0.029 0.000 0.810 240 L CB 1.339 43.364 42.059 -0.056 0.000 1.205 240 L HN 0.719 nan 8.230 nan 0.000 0.422 241 G N 1.877 110.664 108.800 -0.021 0.000 2.634 241 G HA2 0.437 4.397 3.960 0.000 0.000 0.255 241 G HA3 0.437 4.397 3.960 0.000 0.000 0.255 241 G C 0.159 175.048 174.900 -0.019 0.000 1.205 241 G CA -0.266 44.826 45.100 -0.013 0.000 0.884 241 G HN 0.796 nan 8.290 nan 0.000 0.549 242 A N 0.463 123.278 122.820 -0.009 0.000 2.520 242 A HA 0.331 4.651 4.320 0.000 0.000 0.235 242 A C 1.180 178.758 177.584 -0.010 0.000 1.065 242 A CA 0.502 52.535 52.037 -0.007 0.000 0.764 242 A CB -0.152 18.849 19.000 0.001 0.000 1.002 242 A HN 1.114 nan 8.150 nan 0.000 0.502 243 N N -0.894 117.801 118.700 -0.009 0.000 2.713 243 N HA -0.181 4.559 4.740 0.000 0.000 0.251 243 N C 0.380 175.877 175.510 -0.022 0.000 1.117 243 N CA 1.398 54.448 53.050 -0.001 0.000 0.770 243 N CB -1.940 36.556 38.487 0.014 0.000 1.137 243 N HN 1.108 nan 8.380 nan 0.000 0.566 244 S N -1.438 114.220 115.700 -0.069 0.000 2.686 244 S HA 0.817 5.287 4.470 0.000 0.000 0.270 244 S C 0.691 175.087 174.600 -0.341 0.000 1.194 244 S CA 0.053 58.166 58.200 -0.144 0.000 0.990 244 S CB 2.437 65.559 63.200 -0.130 0.000 1.029 244 S HN 0.468 nan 8.310 nan 0.000 0.560 245 G N -0.842 107.554 108.800 -0.673 0.000 2.696 245 G HA2 0.573 4.533 3.960 0.000 0.000 0.295 245 G HA3 0.573 4.533 3.960 0.000 0.000 0.295 245 G C -2.143 172.130 174.900 -1.044 0.000 1.398 245 G CA -0.708 43.521 45.100 -1.451 0.000 0.920 245 G HN 0.821 nan 8.290 nan 0.000 0.492 246 L N 1.589 122.413 121.223 -0.666 0.000 2.404 246 L HA 0.774 5.114 4.340 0.000 0.000 0.272 246 L C 0.603 177.415 176.870 -0.098 0.000 0.980 246 L CA -0.236 54.421 54.840 -0.305 0.000 0.836 246 L CB 2.000 43.927 42.059 -0.220 0.000 1.238 246 L HN 0.717 nan 8.230 nan 0.000 0.408 247 G N 5.805 114.593 108.800 -0.022 0.000 3.774 247 G HA2 0.394 4.354 3.960 0.000 0.000 0.287 247 G HA3 0.394 4.354 3.960 0.000 0.000 0.287 247 G C -0.109 174.774 174.900 -0.029 0.000 1.030 247 G CA 0.239 45.360 45.100 0.035 0.000 0.824 247 G HN 0.633 nan 8.290 nan 0.000 0.518 248 I N -3.881 116.644 120.570 -0.075 0.000 3.074 248 I HA 0.713 4.883 4.170 0.000 0.000 0.310 248 I C -0.420 175.665 176.117 -0.054 0.000 1.153 248 I CA -1.052 60.208 61.300 -0.066 0.000 0.993 248 I CB 1.892 39.841 38.000 -0.085 0.000 1.237 248 I HN -0.220 nan 8.210 nan 0.000 0.443 249 S N 2.918 118.603 115.700 -0.024 0.000 2.592 249 S HA 0.596 5.066 4.470 0.000 0.000 0.271 249 S C -0.265 174.339 174.600 0.006 0.000 1.326 249 S CA -0.504 57.690 58.200 -0.010 0.000 1.024 249 S CB 0.719 63.922 63.200 0.004 0.000 0.921 249 S HN 0.377 nan 8.310 nan 0.000 0.527 250 L N 1.528 122.759 121.223 0.013 0.000 2.346 250 L HA 0.566 4.906 4.340 0.000 0.000 0.274 250 L C 1.118 178.008 176.870 0.034 0.000 1.007 250 L CA -0.787 54.080 54.840 0.045 0.000 0.818 250 L CB 1.614 43.701 42.059 0.047 0.000 1.284 250 L HN 0.815 nan 8.230 nan 0.000 0.424 251 G N 0.908 109.733 108.800 0.042 0.000 2.873 251 G HA2 0.132 4.092 3.960 0.000 0.000 0.170 251 G HA3 0.132 4.092 3.960 0.000 0.000 0.170 251 G C -0.542 174.372 174.900 0.022 0.000 1.608 251 G CA -0.254 44.861 45.100 0.025 0.000 1.084 251 G HN 0.543 nan 8.290 nan 0.000 0.563 252 D N 0.322 120.732 120.400 0.016 0.000 2.277 252 D HA 0.307 4.947 4.640 0.000 0.000 0.250 252 D C -0.336 175.973 176.300 0.014 0.000 1.032 252 D CA -0.189 53.818 54.000 0.013 0.000 0.947 252 D CB 1.069 41.873 40.800 0.007 0.000 1.159 252 D HN 0.397 nan 8.370 nan 0.000 0.460 253 D N -0.257 120.150 120.400 0.012 0.000 2.723 253 D HA -0.164 4.476 4.640 0.000 0.000 0.236 253 D C -0.487 175.820 176.300 0.012 0.000 1.138 253 D CA 0.542 54.547 54.000 0.008 0.000 0.676 253 D CB -1.475 39.326 40.800 0.001 0.000 1.069 253 D HN 0.225 nan 8.370 nan 0.000 0.430 254 C N -0.015 119.303 119.300 0.029 0.000 2.397 254 C HA 0.731 5.191 4.460 0.000 0.000 0.343 254 C C 0.698 175.725 174.990 0.061 0.000 1.188 254 C CA -0.653 58.398 59.018 0.055 0.000 1.992 254 C CB 2.223 30.026 27.740 0.105 0.000 2.358 254 C HN 0.169 nan 8.230 nan 0.000 0.518 255 V N 2.459 122.424 119.914 0.085 0.000 2.638 255 V HA 0.497 4.617 4.120 0.000 0.000 0.306 255 V C -0.638 175.544 176.094 0.148 0.000 1.052 255 V CA -0.399 61.947 62.300 0.077 0.000 0.885 255 V CB 1.857 33.704 31.823 0.041 0.000 0.999 255 V HN 0.683 nan 8.190 nan 0.000 0.424 256 V N 3.831 123.806 119.914 0.101 0.000 2.384 256 V HA 0.361 4.481 4.120 0.000 0.000 0.287 256 V C 0.335 176.458 176.094 0.048 0.000 1.020 256 V CA -0.632 61.729 62.300 0.101 0.000 0.850 256 V CB 1.619 33.434 31.823 -0.013 0.000 0.987 256 V HN 1.006 nan 8.190 nan 0.000 0.436 257 E N 3.960 124.199 120.200 0.065 0.000 2.437 257 E HA 0.265 4.615 4.350 0.000 0.000 0.263 257 E C 0.445 177.053 176.600 0.013 0.000 1.030 257 E CA -0.129 56.294 56.400 0.037 0.000 0.934 257 E CB 0.883 30.611 29.700 0.047 0.000 0.943 257 E HN 0.886 nan 8.360 nan 0.000 0.444 258 A N 3.066 125.892 122.820 0.009 0.000 2.565 258 A HA 0.333 4.653 4.320 0.000 0.000 0.237 258 A C 1.289 178.877 177.584 0.006 0.000 1.053 258 A CA 0.700 52.738 52.037 0.002 0.000 0.755 258 A CB -0.519 18.485 19.000 0.005 0.000 0.980 258 A HN 1.192 nan 8.150 nan 0.000 0.506 259 G N 0.301 109.103 108.800 0.002 0.000 2.205 259 G HA2 -0.142 3.818 3.960 0.000 0.000 0.261 259 G HA3 -0.142 3.818 3.960 0.000 0.000 0.261 259 G C 0.066 174.983 174.900 0.028 0.000 0.980 259 G CA 0.549 45.660 45.100 0.017 0.000 0.632 259 G HN 1.724 nan 8.290 nan 0.000 0.533 260 L N 0.525 121.755 121.223 0.012 0.000 2.289 260 L HA 0.789 5.129 4.340 0.000 0.000 0.285 260 L C -0.420 176.445 176.870 -0.007 0.000 1.049 260 L CA -1.729 53.127 54.840 0.027 0.000 0.804 260 L CB 1.031 43.109 42.059 0.031 0.000 1.195 260 L HN 0.174 nan 8.230 nan 0.000 0.428 261 Y N 4.585 124.867 120.300 -0.030 0.000 2.342 261 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 261 Y C -0.580 175.271 175.900 -0.081 0.000 0.965 261 Y CA -0.732 57.337 58.100 -0.053 0.000 1.159 261 Y CB 1.401 39.837 38.460 -0.040 0.000 1.157 261 Y HN 0.385 nan 8.280 nan 0.000 0.486 262 V N 6.275 126.184 119.914 -0.009 0.000 2.320 262 V HA 0.192 4.312 4.120 0.000 0.000 0.265 262 V C 0.204 176.326 176.094 0.047 0.000 1.048 262 V CA -0.540 61.714 62.300 -0.076 0.000 0.865 262 V CB 0.697 32.266 31.823 -0.424 0.000 1.043 262 V HN 0.874 nan 8.190 nan 0.000 0.474 263 T N 2.088 116.699 114.554 0.096 0.000 2.874 263 T HA 0.572 4.922 4.350 0.000 0.000 0.281 263 T C 1.416 176.113 174.700 -0.005 0.000 0.994 263 T CA 0.028 62.167 62.100 0.065 0.000 1.015 263 T CB 1.865 70.735 68.868 0.003 0.000 1.028 263 T HN 0.588 nan 8.240 nan 0.000 0.523 264 A N 1.149 123.962 122.820 -0.013 0.000 1.978 264 A HA 0.148 4.469 4.320 0.000 0.000 0.220 264 A C 2.318 179.889 177.584 -0.021 0.000 1.170 264 A CA 1.614 53.635 52.037 -0.028 0.000 0.636 264 A CB -1.457 17.523 19.000 -0.033 0.000 0.810 264 A HN 1.096 nan 8.150 nan 0.000 0.448 265 G N -1.357 107.432 108.800 -0.018 0.000 2.880 265 G HA2 0.217 4.177 3.960 0.000 0.000 0.209 265 G HA3 0.217 4.177 3.960 0.000 0.000 0.209 265 G C 0.628 175.526 174.900 -0.003 0.000 1.157 265 G CA 0.624 45.716 45.100 -0.013 0.000 0.779 265 G HN 0.372 nan 8.290 nan 0.000 0.539 266 T N 2.035 116.590 114.554 0.001 0.000 2.905 266 T HA 0.128 4.478 4.350 0.000 0.000 0.299 266 T C 0.446 175.163 174.700 0.029 0.000 1.024 266 T CA 0.235 62.344 62.100 0.015 0.000 1.151 266 T CB 0.621 69.501 68.868 0.020 0.000 0.987 266 T HN 0.173 nan 8.240 nan 0.000 0.535 267 R N 2.277 122.795 120.500 0.030 0.000 2.216 267 R HA 0.409 4.749 4.340 0.000 0.000 0.332 267 R C 0.028 176.361 176.300 0.055 0.000 1.056 267 R CA -0.580 55.542 56.100 0.037 0.000 0.901 267 R CB 0.745 31.060 30.300 0.024 0.000 1.039 267 R HN 0.527 nan 8.270 nan 0.000 0.456 268 V N 0.327 120.287 119.914 0.076 0.000 2.483 268 V HA 0.452 4.572 4.120 0.000 0.000 0.295 268 V C 0.094 176.223 176.094 0.058 0.000 1.035 268 V CA -0.568 61.791 62.300 0.099 0.000 0.896 268 V CB 1.914 33.853 31.823 0.193 0.000 0.986 268 V HN 0.584 nan 8.190 nan 0.000 0.447 269 T N 7.219 121.798 114.554 0.042 0.000 2.845 269 T HA 0.586 4.936 4.350 0.000 0.000 0.288 269 T C -0.047 174.653 174.700 -0.000 0.000 0.980 269 T CA -0.161 61.950 62.100 0.018 0.000 1.071 269 T CB 1.084 69.960 68.868 0.014 0.000 0.941 269 T HN 0.770 nan 8.240 nan 0.000 0.487 270 M N 2.755 122.350 119.600 -0.009 0.000 2.753 270 M HA 0.323 4.803 4.480 0.000 0.000 0.299 270 M C -1.524 174.759 176.300 -0.027 0.000 1.219 270 M CA -2.518 52.765 55.300 -0.028 0.000 0.900 270 M CB 1.546 34.132 32.600 -0.024 0.000 1.628 270 M HN 0.285 nan 8.290 nan 0.000 0.502 271 P HA -0.178 nan 4.420 nan 0.000 0.216 271 P C 0.260 177.547 177.300 -0.021 0.000 1.150 271 P CA 1.334 64.415 63.100 -0.031 0.000 0.837 271 P CB -0.158 31.520 31.700 -0.037 0.000 0.786 272 D N -1.261 119.128 120.400 -0.019 0.000 2.363 272 D HA -0.050 4.590 4.640 0.000 0.000 0.226 272 D C 0.587 176.882 176.300 -0.009 0.000 1.020 272 D CA 1.034 55.026 54.000 -0.013 0.000 0.892 272 D CB -0.943 39.850 40.800 -0.012 0.000 0.900 272 D HN 0.180 nan 8.370 nan 0.000 0.531 273 S N -2.755 112.939 115.700 -0.009 0.000 3.084 273 S HA -0.252 4.219 4.470 0.000 0.000 0.277 273 S C 0.224 174.823 174.600 -0.002 0.000 1.295 273 S CA 0.436 58.633 58.200 -0.005 0.000 1.170 273 S CB -2.771 60.427 63.200 -0.004 0.000 1.412 273 S HN 0.485 nan 8.310 nan 0.000 0.669 274 N N 2.337 121.036 118.700 -0.002 0.000 2.483 274 N HA 0.578 5.318 4.740 0.000 0.000 0.269 274 N C 0.011 175.524 175.510 0.005 0.000 1.209 274 N CA 0.472 53.523 53.050 0.001 0.000 0.969 274 N CB 1.548 40.034 38.487 -0.000 0.000 1.173 274 N HN 0.773 nan 8.380 nan 0.000 0.475 275 S N -1.113 114.592 115.700 0.009 0.000 2.566 275 S HA 0.752 5.222 4.470 0.000 0.000 0.298 275 S C -0.233 174.378 174.600 0.018 0.000 1.083 275 S CA -0.771 57.439 58.200 0.016 0.000 0.978 275 S CB 1.410 64.621 63.200 0.018 0.000 1.073 275 S HN 0.378 nan 8.310 nan 0.000 0.491 276 V N -1.030 118.901 119.914 0.028 0.000 3.102 276 V HA 0.664 4.784 4.120 0.000 0.000 0.312 276 V C -0.601 175.515 176.094 0.037 0.000 1.135 276 V CA -1.416 60.901 62.300 0.028 0.000 1.022 276 V CB 1.163 33.004 31.823 0.029 0.000 1.056 276 V HN 0.981 nan 8.190 nan 0.000 0.436 277 K N 1.219 121.635 120.400 0.027 0.000 2.355 277 K HA 0.479 4.799 4.320 0.000 0.000 0.270 277 K C 1.345 177.970 176.600 0.042 0.000 1.003 277 K CA 0.261 56.563 56.287 0.026 0.000 0.957 277 K CB 1.186 33.690 32.500 0.008 0.000 0.939 277 K HN 0.920 nan 8.250 nan 0.000 0.482 278 A N 3.249 126.096 122.820 0.044 0.000 1.972 278 A HA -0.210 4.110 4.320 0.000 0.000 0.219 278 A C 2.067 179.671 177.584 0.035 0.000 1.169 278 A CA 1.556 53.629 52.037 0.061 0.000 0.635 278 A CB -0.533 18.458 19.000 -0.016 0.000 0.810 278 A HN 0.919 nan 8.150 nan 0.000 0.446 279 R N 0.098 120.600 120.500 0.003 0.000 2.127 279 R HA -0.149 4.191 4.340 0.000 0.000 0.238 279 R C 1.444 177.743 176.300 -0.001 0.000 1.134 279 R CA 1.709 57.800 56.100 -0.015 0.000 0.975 279 R CB -0.635 29.642 30.300 -0.038 0.000 0.865 279 R HN 0.580 nan 8.270 nan 0.000 0.447 280 E N 0.950 121.159 120.200 0.015 0.000 2.338 280 E HA -0.077 4.273 4.350 0.000 0.000 0.197 280 E C 1.531 178.154 176.600 0.037 0.000 1.007 280 E CA 0.840 57.251 56.400 0.018 0.000 0.849 280 E CB 0.011 29.723 29.700 0.019 0.000 0.774 280 E HN 0.445 nan 8.360 nan 0.000 0.506 281 L N 0.355 121.620 121.223 0.070 0.000 2.607 281 L HA 0.110 4.450 4.340 0.000 0.000 0.228 281 L C 1.025 177.954 176.870 0.100 0.000 1.123 281 L CA -0.406 54.497 54.840 0.105 0.000 0.890 281 L CB 0.428 42.614 42.059 0.213 0.000 1.103 281 L HN -0.109 nan 8.230 nan 0.000 0.468 282 S N 0.348 116.081 115.700 0.056 0.000 2.537 282 S HA 0.283 4.753 4.470 0.000 0.000 0.286 282 S C 1.356 175.979 174.600 0.038 0.000 1.299 282 S CA 0.710 58.931 58.200 0.036 0.000 1.067 282 S CB 0.463 63.663 63.200 -0.000 0.000 0.864 282 S HN 0.635 nan 8.310 nan 0.000 0.494 283 G N 3.574 112.398 108.800 0.041 0.000 2.184 283 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 283 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 283 G C 0.288 175.211 174.900 0.038 0.000 0.975 283 G CA 0.366 45.487 45.100 0.034 0.000 0.642 283 G HN 0.868 nan 8.290 nan 0.000 0.536 284 S N -0.044 115.688 115.700 0.054 0.000 2.614 284 S HA 0.677 5.147 4.470 0.000 0.000 0.265 284 S C 0.665 175.289 174.600 0.039 0.000 1.303 284 S CA 0.187 58.412 58.200 0.041 0.000 1.000 284 S CB 1.522 64.745 63.200 0.039 0.000 0.935 284 S HN 0.485 nan 8.310 nan 0.000 0.551 285 S N 1.582 117.293 115.700 0.018 0.000 2.722 285 S HA 0.428 4.898 4.470 0.000 0.000 0.292 285 S C 0.155 174.751 174.600 -0.007 0.000 1.135 285 S CA -0.823 57.384 58.200 0.011 0.000 1.003 285 S CB 0.526 63.730 63.200 0.005 0.000 1.067 285 S HN 0.770 nan 8.310 nan 0.000 0.546 286 N N 0.200 118.895 118.700 -0.009 0.000 2.747 286 N HA -0.144 4.596 4.740 0.000 0.000 0.249 286 N C -1.130 174.344 175.510 -0.061 0.000 1.107 286 N CA 0.548 53.582 53.050 -0.027 0.000 0.707 286 N CB -1.631 36.840 38.487 -0.028 0.000 1.054 286 N HN 0.458 nan 8.380 nan 0.000 0.555 287 L N 0.403 121.583 121.223 -0.071 0.000 2.325 287 L HA 0.606 4.946 4.340 0.000 0.000 0.278 287 L C 0.475 177.236 176.870 -0.182 0.000 1.023 287 L CA -0.741 53.980 54.840 -0.199 0.000 0.811 287 L CB 1.824 43.701 42.059 -0.303 0.000 1.249 287 L HN 0.065 nan 8.230 nan 0.000 0.431 288 L N 2.609 123.674 121.223 -0.262 0.000 2.325 288 L HA 0.542 4.882 4.340 0.000 0.000 0.281 288 L C -1.283 175.431 176.870 -0.259 0.000 1.004 288 L CA -0.174 54.575 54.840 -0.152 0.000 0.823 288 L CB 1.185 43.198 42.059 -0.077 0.000 1.236 288 L HN 0.304 nan 8.230 nan 0.000 0.415 289 F N 4.870 124.813 119.950 -0.012 0.000 2.420 289 F HA 0.649 5.176 4.527 0.000 0.000 0.342 289 F C 0.360 176.155 175.800 -0.008 0.000 1.113 289 F CA -0.318 57.676 58.000 -0.009 0.000 1.059 289 F CB 1.330 40.323 39.000 -0.012 0.000 1.128 289 F HN 0.469 nan 8.300 nan 0.000 0.475 290 R N 1.785 122.379 120.500 0.157 0.000 2.764 290 R HA 0.617 4.957 4.340 0.000 0.000 0.270 290 R C -1.537 174.813 176.300 0.084 0.000 1.014 290 R CA -1.244 54.913 56.100 0.095 0.000 0.904 290 R CB 1.830 32.159 30.300 0.048 0.000 1.236 290 R HN 0.647 nan 8.270 nan 0.000 0.466 291 R N 1.899 122.436 120.500 0.062 0.000 2.255 291 R HA 0.163 4.503 4.340 0.000 0.000 0.326 291 R C -0.646 175.675 176.300 0.034 0.000 0.986 291 R CA -0.589 55.541 56.100 0.050 0.000 0.847 291 R CB 0.932 31.260 30.300 0.046 0.000 1.111 291 R HN 0.694 nan 8.270 nan 0.000 0.452 292 N N 2.057 120.775 118.700 0.029 0.000 2.447 292 N HA -0.089 4.651 4.740 0.000 0.000 0.263 292 N C 0.413 175.933 175.510 0.017 0.000 1.226 292 N CA 0.501 53.563 53.050 0.019 0.000 0.906 292 N CB 1.059 39.555 38.487 0.015 0.000 1.060 292 N HN 0.742 nan 8.380 nan 0.000 0.468 293 S N 1.971 117.679 115.700 0.014 0.000 2.593 293 S HA 0.027 4.497 4.470 0.000 0.000 0.217 293 S C 1.466 176.072 174.600 0.010 0.000 0.966 293 S CA -0.013 58.194 58.200 0.012 0.000 0.914 293 S CB 0.264 63.471 63.200 0.011 0.000 0.776 293 S HN 0.355 nan 8.310 nan 0.000 0.523 294 V N 1.763 121.683 119.914 0.009 0.000 2.788 294 V HA 0.084 4.204 4.120 0.000 0.000 0.241 294 V C 2.740 178.838 176.094 0.007 0.000 1.083 294 V CA 1.278 63.582 62.300 0.007 0.000 1.103 294 V CB -0.065 31.761 31.823 0.005 0.000 0.800 294 V HN 0.709 nan 8.190 nan 0.000 0.476 295 S N -0.113 115.592 115.700 0.009 0.000 2.503 295 S HA 0.258 4.728 4.470 0.000 0.000 0.217 295 S C 1.774 176.380 174.600 0.011 0.000 0.999 295 S CA 1.109 59.315 58.200 0.009 0.000 0.914 295 S CB 0.764 63.969 63.200 0.009 0.000 0.782 295 S HN 1.155 nan 8.310 nan 0.000 0.520 296 G N 1.114 109.922 108.800 0.014 0.000 2.234 296 G HA2 -0.180 3.780 3.960 0.000 0.000 0.260 296 G HA3 -0.180 3.780 3.960 0.000 0.000 0.260 296 G C 0.324 175.237 174.900 0.021 0.000 0.987 296 G CA 0.102 45.212 45.100 0.017 0.000 0.625 296 G HN 1.378 nan 8.290 nan 0.000 0.532 297 A N 0.154 122.987 122.820 0.022 0.000 2.388 297 A HA 0.665 4.986 4.320 0.000 0.000 0.257 297 A C 0.658 178.265 177.584 0.039 0.000 1.095 297 A CA 0.295 52.348 52.037 0.027 0.000 0.791 297 A CB 0.937 19.950 19.000 0.022 0.000 1.029 297 A HN 1.156 nan 8.150 nan 0.000 0.489 298 V N 3.092 123.037 119.914 0.051 0.000 2.508 298 V HA 0.216 4.336 4.120 0.000 0.000 0.281 298 V C 0.342 176.485 176.094 0.082 0.000 1.041 298 V CA 0.207 62.555 62.300 0.079 0.000 1.016 298 V CB 0.346 32.225 31.823 0.093 0.000 0.984 298 V HN 0.964 nan 8.190 nan 0.000 0.478 299 E N 2.703 122.952 120.200 0.082 0.000 2.312 299 E HA 0.672 5.022 4.350 0.000 0.000 0.267 299 E C -1.408 175.190 176.600 -0.003 0.000 0.894 299 E CA -0.755 55.666 56.400 0.034 0.000 0.773 299 E CB 3.008 32.712 29.700 0.007 0.000 1.241 299 E HN 0.427 nan 8.360 nan 0.000 0.432 300 V N 3.133 122.989 119.914 -0.097 0.000 2.555 300 V HA 0.455 4.575 4.120 0.000 0.000 0.302 300 V C -1.557 174.406 176.094 -0.218 0.000 1.038 300 V CA -0.612 61.500 62.300 -0.312 0.000 0.887 300 V CB 1.320 32.840 31.823 -0.505 0.000 0.991 300 V HN 0.423 nan 8.190 nan 0.000 0.434 301 L N 5.378 126.463 121.223 -0.230 0.000 2.342 301 L HA 0.818 5.158 4.340 0.000 0.000 0.271 301 L C 0.433 177.212 176.870 -0.152 0.000 1.008 301 L CA -0.173 54.582 54.840 -0.142 0.000 0.818 301 L CB 1.698 43.699 42.059 -0.097 0.000 1.296 301 L HN 0.794 nan 8.230 nan 0.000 0.427 302 A N 3.286 126.042 122.820 -0.106 0.000 2.401 302 A HA 0.582 4.902 4.320 0.000 0.000 0.259 302 A C 0.097 177.639 177.584 -0.069 0.000 1.103 302 A CA -0.307 51.677 52.037 -0.088 0.000 0.789 302 A CB 0.037 19.000 19.000 -0.063 0.000 1.035 302 A HN 0.695 nan 8.150 nan 0.000 0.491 303 R N 1.775 122.238 120.500 -0.062 0.000 2.457 303 R HA 0.394 4.734 4.340 0.000 0.000 0.284 303 R C -0.781 175.500 176.300 -0.031 0.000 1.024 303 R CA -0.598 55.476 56.100 -0.043 0.000 1.025 303 R CB 0.594 30.871 30.300 -0.038 0.000 1.063 303 R HN 0.775 nan 8.270 nan 0.000 0.493 304 D N 0.984 121.369 120.400 -0.025 0.000 2.772 304 D HA -0.170 4.470 4.640 0.000 0.000 0.233 304 D C 0.736 177.025 176.300 -0.018 0.000 1.143 304 D CA 1.573 55.562 54.000 -0.018 0.000 0.700 304 D CB -1.366 39.425 40.800 -0.015 0.000 1.076 304 D HN 1.082 nan 8.370 nan 0.000 0.430 305 G N -0.193 108.595 108.800 -0.021 0.000 2.179 305 G HA2 -0.403 3.557 3.960 0.000 0.000 0.257 305 G HA3 -0.403 3.557 3.960 0.000 0.000 0.257 305 G C 0.881 175.769 174.900 -0.020 0.000 1.010 305 G CA 0.681 45.769 45.100 -0.020 0.000 0.736 305 G HN 0.396 nan 8.290 nan 0.000 0.513 306 Q N -0.186 119.599 119.800 -0.023 0.000 2.425 306 Q HA 0.328 4.668 4.340 0.000 0.000 0.204 306 Q C 1.789 177.774 176.000 -0.025 0.000 0.933 306 Q CA 1.100 56.890 55.803 -0.022 0.000 0.939 306 Q CB -0.048 28.677 28.738 -0.022 0.000 1.044 306 Q HN 1.814 nan 8.270 nan 0.000 0.513 307 G N 1.353 110.135 108.800 -0.030 0.000 2.915 307 G HA2 -0.264 3.696 3.960 0.000 0.000 0.337 307 G HA3 -0.264 3.696 3.960 0.000 0.000 0.337 307 G C -0.451 174.427 174.900 -0.037 0.000 1.477 307 G CA -0.424 44.657 45.100 -0.032 0.000 0.916 307 G HN 0.251 nan 8.290 nan 0.000 0.550 308 I N 0.895 121.443 120.570 -0.037 0.000 2.436 308 I HA 0.606 4.776 4.170 0.000 0.000 0.289 308 I C 0.580 176.681 176.117 -0.027 0.000 1.010 308 I CA -0.679 60.596 61.300 -0.042 0.000 1.098 308 I CB 1.789 39.755 38.000 -0.058 0.000 1.266 308 I HN 0.973 nan 8.210 nan 0.000 0.434 309 A N 7.164 129.972 122.820 -0.020 0.000 2.318 309 A HA 0.691 5.011 4.320 0.000 0.000 0.324 309 A C -0.398 177.186 177.584 -0.000 0.000 1.170 309 A CA -0.544 51.488 52.037 -0.009 0.000 0.810 309 A CB 1.033 20.030 19.000 -0.005 0.000 1.198 309 A HN 0.516 nan 8.150 nan 0.000 0.484 310 L N 0.000 121.225 121.223 0.003 0.000 2.949 310 L HA 0.000 4.340 4.340 0.000 0.000 0.249 310 L CA 0.000 54.846 54.840 0.010 0.000 0.813 310 L CB 0.000 42.064 42.059 0.008 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502