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 1vjd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSNKLTLDK LDVKGKRVVM RVDFNVPMKN NQITNNQRIK AAIPSIKFCL DATA SEQUENCE DNGAKSVVLM SHLGRPDGIP MPDKYSLEPV AVELKSLLGK DVLFLKDCVG DATA SEQUENCE PEVEKACADP AAGSVILLEN LRFHVEEEGK GKDASGSKVK ADPAKIEAFR DATA SEQUENCE ASLSKLGDVY VNDAFGTAHR AHSSMVGVNL PKKAGGFLMK KELNYFAKAL DATA SEQUENCE ESPERPFLAI LGGAKVADKI QLINNMLDKV NEMIIGGGMA FTFLKVLNNM DATA SEQUENCE EIGTSLFDEE GSKIVKDLMS KAEKNGVKIT LPVDFVTADK FDENAKTGQA DATA SEQUENCE TVASGIPAGW MGLDCGPESS KKYSEAVARA KQIVWNGPVG VFEWEAFAQG DATA SEQUENCE TKALMDEVVK ATSRGCITII GGGDTATCCA KWNTEDKVSH VSTGGGASLE DATA SEQUENCE LLEGKVLPGV DALSNV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.026 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 L N 3.532 124.775 121.223 0.034 0.000 2.362 2 L HA 0.018 4.359 4.340 0.002 0.000 0.219 2 L C 2.290 179.176 176.870 0.027 0.000 1.134 2 L CA 1.374 56.241 54.840 0.046 0.000 0.807 2 L CB -0.301 41.800 42.059 0.070 0.000 0.927 2 L HN 0.766 nan 8.230 nan 0.000 0.447 3 S N -1.823 113.882 115.700 0.009 0.000 2.562 3 S HA 0.037 4.508 4.470 0.002 0.000 0.221 3 S C 1.310 175.908 174.600 -0.003 0.000 0.975 3 S CA 0.132 58.327 58.200 -0.009 0.000 0.918 3 S CB -0.167 63.017 63.200 -0.026 0.000 0.772 3 S HN 0.370 nan 8.310 nan 0.000 0.531 4 N N 1.187 119.891 118.700 0.007 0.000 2.214 4 N HA 0.226 4.967 4.740 0.002 0.000 0.214 4 N C -0.468 175.051 175.510 0.015 0.000 1.132 4 N CA 0.087 53.142 53.050 0.008 0.000 0.856 4 N CB 0.293 38.785 38.487 0.008 0.000 1.020 4 N HN 0.284 nan 8.380 nan 0.000 0.509 5 K N 0.835 121.248 120.400 0.021 0.000 2.144 5 K HA 0.181 4.502 4.320 0.002 0.000 0.270 5 K C 0.026 176.640 176.600 0.024 0.000 1.005 5 K CA -0.783 55.522 56.287 0.029 0.000 0.932 5 K CB 1.532 34.057 32.500 0.042 0.000 1.021 5 K HN 0.005 nan 8.250 nan 0.000 0.462 6 L N 2.033 123.272 121.223 0.027 0.000 2.416 6 L HA 0.115 4.456 4.340 0.002 0.000 0.272 6 L C 0.031 176.908 176.870 0.012 0.000 1.161 6 L CA 0.694 55.547 54.840 0.021 0.000 0.845 6 L CB 0.467 42.541 42.059 0.025 0.000 1.119 6 L HN 0.766 nan 8.230 nan 0.000 0.464 7 T N 1.854 116.408 114.554 -0.000 0.000 2.924 7 T HA 0.318 4.669 4.350 0.002 0.000 0.291 7 T C 0.841 175.497 174.700 -0.073 0.000 1.045 7 T CA -0.742 61.343 62.100 -0.026 0.000 1.015 7 T CB 1.150 70.024 68.868 0.009 0.000 1.103 7 T HN 0.554 nan 8.240 nan 0.000 0.496 8 L N 1.560 122.663 121.223 -0.199 0.000 2.089 8 L HA -0.146 4.195 4.340 0.002 0.000 0.213 8 L C 2.199 178.907 176.870 -0.270 0.000 1.079 8 L CA 2.439 57.077 54.840 -0.338 0.000 0.758 8 L CB -0.997 40.580 42.059 -0.803 0.000 0.891 8 L HN 0.920 nan 8.230 nan 0.000 0.433 9 D N -1.168 119.108 120.400 -0.207 0.000 2.264 9 D HA -0.235 4.406 4.640 0.002 0.000 0.208 9 D C 1.579 177.943 176.300 0.106 0.000 0.966 9 D CA 1.111 55.093 54.000 -0.029 0.000 0.864 9 D CB -0.297 40.550 40.800 0.080 0.000 0.933 9 D HN 0.367 nan 8.370 nan 0.000 0.499 10 K N -0.576 119.857 120.400 0.054 0.000 2.410 10 K HA 0.237 4.558 4.320 0.002 0.000 0.200 10 K C -0.207 176.431 176.600 0.063 0.000 1.023 10 K CA -0.359 55.964 56.287 0.061 0.000 1.149 10 K CB 0.478 33.000 32.500 0.036 0.000 0.859 10 K HN 0.050 nan 8.250 nan 0.000 0.514 11 L N 0.987 122.258 121.223 0.080 0.000 2.325 11 L HA 0.313 4.655 4.340 0.002 0.000 0.281 11 L C -1.133 175.799 176.870 0.105 0.000 1.004 11 L CA -0.672 54.212 54.840 0.073 0.000 0.823 11 L CB 1.387 43.471 42.059 0.041 0.000 1.236 11 L HN -0.100 nan 8.230 nan 0.000 0.415 12 D N 2.969 123.410 120.400 0.069 0.000 2.343 12 D HA 0.223 4.864 4.640 0.002 0.000 0.255 12 D C 0.724 177.047 176.300 0.038 0.000 1.187 12 D CA 0.313 54.344 54.000 0.053 0.000 0.875 12 D CB 1.186 42.006 40.800 0.033 0.000 1.136 12 D HN 0.402 nan 8.370 nan 0.000 0.469 13 V N 1.675 121.604 119.914 0.026 0.000 3.477 13 V HA 0.284 4.405 4.120 0.002 0.000 0.297 13 V C 0.780 176.864 176.094 -0.016 0.000 1.433 13 V CA -0.557 61.748 62.300 0.008 0.000 1.052 13 V CB -0.340 31.493 31.823 0.016 0.000 0.895 13 V HN 0.360 nan 8.190 nan 0.000 0.438 14 K N 2.198 122.584 120.400 -0.024 0.000 2.405 14 K HA 0.194 4.515 4.320 0.002 0.000 0.276 14 K C 1.339 177.928 176.600 -0.019 0.000 1.099 14 K CA 1.246 57.515 56.287 -0.030 0.000 1.120 14 K CB -0.152 32.331 32.500 -0.027 0.000 0.877 14 K HN 1.005 nan 8.250 nan 0.000 0.472 15 G N 3.409 112.197 108.800 -0.020 0.000 2.153 15 G HA2 -0.251 3.710 3.960 0.002 0.000 0.252 15 G HA3 -0.251 3.710 3.960 0.002 0.000 0.252 15 G C -0.141 174.753 174.900 -0.009 0.000 0.994 15 G CA 0.294 45.386 45.100 -0.014 0.000 0.698 15 G HN 0.547 nan 8.290 nan 0.000 0.521 16 K N -0.166 120.228 120.400 -0.009 0.000 2.156 16 K HA 0.521 4.842 4.320 0.002 0.000 0.250 16 K C 0.400 176.997 176.600 -0.005 0.000 0.955 16 K CA -0.900 55.385 56.287 -0.004 0.000 0.855 16 K CB 1.498 33.999 32.500 0.001 0.000 1.101 16 K HN 0.212 nan 8.250 nan 0.000 0.434 17 R N 0.910 121.408 120.500 -0.004 0.000 2.254 17 R HA 0.288 4.629 4.340 0.002 0.000 0.318 17 R C -0.477 175.821 176.300 -0.004 0.000 1.031 17 R CA -0.509 55.588 56.100 -0.005 0.000 0.905 17 R CB 0.930 31.226 30.300 -0.006 0.000 1.050 17 R HN 0.213 nan 8.270 nan 0.000 0.456 18 V N 4.473 124.381 119.914 -0.009 0.000 2.347 18 V HA 0.211 4.332 4.120 0.002 0.000 0.280 18 V C -0.038 176.039 176.094 -0.028 0.000 1.021 18 V CA -0.788 61.501 62.300 -0.018 0.000 0.847 18 V CB 1.717 33.524 31.823 -0.026 0.000 0.990 18 V HN 0.456 nan 8.190 nan 0.000 0.444 19 V N 6.819 126.721 119.914 -0.020 0.000 2.364 19 V HA 0.438 4.560 4.120 0.002 0.000 0.272 19 V C 0.016 176.050 176.094 -0.100 0.000 1.036 19 V CA -0.123 62.166 62.300 -0.019 0.000 0.880 19 V CB 1.338 33.191 31.823 0.050 0.000 0.991 19 V HN 0.893 nan 8.190 nan 0.000 0.460 20 M N 6.228 125.749 119.600 -0.132 0.000 2.253 20 M HA 0.544 5.025 4.480 0.002 0.000 0.314 20 M C -0.552 175.624 176.300 -0.206 0.000 1.019 20 M CA -0.690 54.474 55.300 -0.226 0.000 0.932 20 M CB 1.289 33.781 32.600 -0.181 0.000 1.606 20 M HN 0.430 nan 8.290 nan 0.000 0.430 21 R N 4.223 124.572 120.500 -0.251 0.000 2.221 21 R HA 0.582 4.923 4.340 0.002 0.000 0.327 21 R C -1.296 174.893 176.300 -0.185 0.000 1.033 21 R CA -0.106 55.908 56.100 -0.142 0.000 0.887 21 R CB 0.566 30.860 30.300 -0.010 0.000 1.057 21 R HN 0.667 nan 8.270 nan 0.000 0.455 22 V N -0.075 119.679 119.914 -0.267 0.000 3.113 22 V HA 0.489 4.610 4.120 0.002 0.000 0.316 22 V C -0.366 175.553 176.094 -0.291 0.000 1.125 22 V CA -1.127 60.960 62.300 -0.354 0.000 1.026 22 V CB 2.231 33.608 31.823 -0.744 0.000 1.080 22 V HN 0.527 nan 8.190 nan 0.000 0.444 23 D N 0.633 120.937 120.400 -0.160 0.000 2.485 23 D HA 0.379 5.021 4.640 0.002 0.000 0.229 23 D C -0.331 176.073 176.300 0.173 0.000 1.101 23 D CA -0.409 53.583 54.000 -0.013 0.000 0.906 23 D CB 0.062 40.908 40.800 0.076 0.000 1.019 23 D HN 0.575 nan 8.370 nan 0.000 0.516 24 F N 1.882 121.782 119.950 -0.084 0.000 2.750 24 F HA 0.133 4.661 4.527 0.000 0.000 0.297 24 F C 1.238 176.969 175.800 -0.116 0.000 1.138 24 F CA -0.767 57.190 58.000 -0.071 0.000 1.346 24 F CB 0.335 39.309 39.000 -0.043 0.000 0.965 24 F HN 0.157 nan 8.300 nan 0.000 0.514 25 N N 2.432 121.123 118.700 -0.015 0.000 3.103 25 N HA 0.019 4.760 4.740 0.002 0.000 0.305 25 N C -0.199 175.310 175.510 -0.001 0.000 1.232 25 N CA -0.004 52.984 53.050 -0.103 0.000 1.190 25 N CB -0.240 38.107 38.487 -0.234 0.000 1.461 25 N HN 0.129 nan 8.380 nan 0.000 0.538 26 V N 0.109 120.035 119.914 0.018 0.000 2.834 26 V HA 0.640 4.762 4.120 0.002 0.000 0.301 26 V C -2.162 173.946 176.094 0.025 0.000 1.066 26 V CA -1.906 60.400 62.300 0.011 0.000 1.052 26 V CB 0.576 32.383 31.823 -0.026 0.000 1.021 26 V HN 0.254 nan 8.190 nan 0.000 0.480 27 P HA 0.487 nan 4.420 nan 0.000 0.276 27 P C -0.692 176.626 177.300 0.030 0.000 1.230 27 P CA -0.032 63.088 63.100 0.033 0.000 0.776 27 P CB 0.542 32.255 31.700 0.022 0.000 0.888 28 M N 1.897 121.526 119.600 0.049 0.000 2.501 28 M HA 0.526 5.007 4.480 0.002 0.000 0.293 28 M C 0.571 176.893 176.300 0.037 0.000 1.192 28 M CA -0.653 54.670 55.300 0.038 0.000 0.886 28 M CB 2.689 35.319 32.600 0.050 0.000 1.710 28 M HN 0.155 nan 8.290 nan 0.000 0.457 29 K N 0.355 120.767 120.400 0.019 0.000 2.593 29 K HA 0.548 4.869 4.320 0.002 0.000 0.208 29 K C 0.042 176.644 176.600 0.003 0.000 1.051 29 K CA 0.488 56.784 56.287 0.015 0.000 1.111 29 K CB -0.624 31.882 32.500 0.010 0.000 0.849 29 K HN 1.139 nan 8.250 nan 0.000 0.479 30 N N -1.126 117.573 118.700 -0.002 0.000 2.468 30 N HA 0.359 5.100 4.740 0.002 0.000 0.274 30 N C 0.553 176.053 175.510 -0.017 0.000 1.380 30 N CA 1.204 54.243 53.050 -0.018 0.000 0.782 30 N CB -2.625 nan 38.487 nan 0.000 0.898 30 N HN 2.172 nan 8.380 nan 0.000 0.496 31 N N -3.689 114.999 118.700 -0.020 0.000 2.994 31 N HA 0.553 5.295 4.740 0.002 0.000 0.246 31 N C 0.540 176.037 175.510 -0.022 0.000 1.061 31 N CA 2.271 55.308 53.050 -0.021 0.000 0.845 31 N CB -2.219 nan 38.487 nan 0.000 1.119 31 N HN 3.201 nan 8.380 nan 0.000 0.551 32 Q N -1.520 118.268 119.800 -0.020 0.000 2.849 32 Q HA 0.734 5.075 4.340 0.002 0.000 0.267 32 Q C -1.311 174.677 176.000 -0.019 0.000 0.957 32 Q CA 0.034 55.823 55.803 -0.023 0.000 0.856 32 Q CB 0.090 28.817 28.738 -0.019 0.000 1.740 32 Q HN 1.390 nan 8.270 nan 0.000 0.441 33 I N 2.229 122.782 120.570 -0.029 0.000 2.331 33 I HA 0.443 4.614 4.170 0.002 0.000 0.292 33 I C 1.645 177.747 176.117 -0.024 0.000 0.998 33 I CA 0.164 61.447 61.300 -0.028 0.000 1.267 33 I CB 2.234 40.203 38.000 -0.051 0.000 1.386 33 I HN 0.963 nan 8.210 nan 0.000 0.476 34 T N 0.811 115.356 114.554 -0.015 0.000 3.054 34 T HA 0.098 4.449 4.350 0.002 0.000 0.259 34 T C 0.707 175.397 174.700 -0.017 0.000 1.092 34 T CA 0.255 62.347 62.100 -0.012 0.000 1.121 34 T CB -0.051 68.815 68.868 -0.004 0.000 0.912 34 T HN 0.448 nan 8.240 nan 0.000 0.489 35 N N 1.975 120.663 118.700 -0.021 0.000 2.500 35 N HA 0.234 4.975 4.740 0.002 0.000 0.291 35 N C -0.947 174.541 175.510 -0.037 0.000 1.092 35 N CA -0.502 52.533 53.050 -0.025 0.000 0.890 35 N CB 1.516 39.992 38.487 -0.018 0.000 1.466 35 N HN 0.265 nan 8.380 nan 0.000 0.507 36 N N 1.310 119.982 118.700 -0.047 0.000 2.279 36 N HA -0.042 4.699 4.740 0.002 0.000 0.226 36 N C 0.838 176.314 175.510 -0.056 0.000 1.126 36 N CA -0.082 52.925 53.050 -0.071 0.000 0.846 36 N CB 0.340 38.777 38.487 -0.083 0.000 1.050 36 N HN 0.389 nan 8.380 nan 0.000 0.502 37 Q N 1.113 120.893 119.800 -0.033 0.000 2.061 37 Q HA -0.063 4.278 4.340 0.002 0.000 0.204 37 Q C 2.018 178.018 176.000 0.001 0.000 0.984 37 Q CA 1.712 57.505 55.803 -0.018 0.000 0.846 37 Q CB -0.399 28.329 28.738 -0.017 0.000 0.902 37 Q HN 0.662 nan 8.270 nan 0.000 0.421 38 R N -0.557 119.950 120.500 0.012 0.000 2.091 38 R HA -0.062 4.279 4.340 0.002 0.000 0.238 38 R C 2.485 178.842 176.300 0.096 0.000 1.136 38 R CA 1.972 58.114 56.100 0.070 0.000 0.959 38 R CB -0.538 29.818 30.300 0.093 0.000 0.856 38 R HN 0.520 nan 8.270 nan 0.000 0.437 39 I N 0.616 121.150 120.570 -0.060 0.000 2.142 39 I HA -0.291 3.881 4.170 0.002 0.000 0.240 39 I C 2.090 178.194 176.117 -0.023 0.000 1.078 39 I CA 1.441 62.612 61.300 -0.215 0.000 1.343 39 I CB -0.277 37.458 38.000 -0.443 0.000 1.046 39 I HN 0.077 nan 8.210 nan 0.000 0.405 40 K N 0.926 121.312 120.400 -0.023 0.000 2.211 40 K HA -0.145 4.177 4.320 0.002 0.000 0.204 40 K C 2.141 178.776 176.600 0.059 0.000 1.047 40 K CA 1.342 57.637 56.287 0.013 0.000 0.935 40 K CB -0.227 32.273 32.500 -0.001 0.000 0.728 40 K HN 0.360 nan 8.250 nan 0.000 0.452 41 A N 0.829 123.696 122.820 0.078 0.000 2.015 41 A HA -0.026 4.295 4.320 0.002 0.000 0.219 41 A C 2.214 179.880 177.584 0.137 0.000 1.163 41 A CA 1.593 53.689 52.037 0.098 0.000 0.646 41 A CB -0.391 18.665 19.000 0.094 0.000 0.806 41 A HN 0.315 nan 8.150 nan 0.000 0.448 42 A N -0.201 122.733 122.820 0.190 0.000 2.072 42 A HA 0.139 4.461 4.320 0.002 0.000 0.216 42 A C 1.821 179.507 177.584 0.170 0.000 1.156 42 A CA 0.841 52.997 52.037 0.198 0.000 0.701 42 A CB -0.377 18.815 19.000 0.320 0.000 0.816 42 A HN 0.347 nan 8.150 nan 0.000 0.458 43 I N 0.726 121.390 120.570 0.157 0.000 2.113 43 I HA -0.232 3.939 4.170 0.002 0.000 0.242 43 I C -0.373 175.837 176.117 0.155 0.000 1.057 43 I CA 1.841 63.222 61.300 0.135 0.000 1.314 43 I CB -2.468 35.590 38.000 0.098 0.000 1.022 43 I HN 0.181 nan 8.210 nan 0.000 0.408 44 P HA -0.103 nan 4.420 nan 0.000 0.216 44 P C 2.079 179.593 177.300 0.356 0.000 1.150 44 P CA 1.600 64.862 63.100 0.269 0.000 0.843 44 P CB -0.016 31.843 31.700 0.265 0.000 0.787 45 S N -1.085 114.747 115.700 0.219 0.000 2.368 45 S HA -0.066 4.406 4.470 0.002 0.000 0.224 45 S C 1.839 176.473 174.600 0.056 0.000 1.029 45 S CA 0.928 59.120 58.200 -0.013 0.000 0.988 45 S CB -0.940 62.191 63.200 -0.115 0.000 0.838 45 S HN 0.097 nan 8.310 nan 0.000 0.462 46 I N 2.026 122.651 120.570 0.092 0.000 2.163 46 I HA -0.176 3.995 4.170 0.002 0.000 0.240 46 I C 2.940 179.123 176.117 0.111 0.000 1.081 46 I CA 1.579 62.931 61.300 0.087 0.000 1.353 46 I CB -0.629 37.429 38.000 0.097 0.000 1.054 46 I HN 0.279 nan 8.210 nan 0.000 0.407 47 K N 0.859 121.343 120.400 0.140 0.000 2.103 47 K HA -0.245 4.076 4.320 0.002 0.000 0.207 47 K C 1.932 178.624 176.600 0.153 0.000 1.048 47 K CA 1.902 58.267 56.287 0.130 0.000 0.930 47 K CB -1.712 30.869 32.500 0.136 0.000 0.716 47 K HN 0.405 nan 8.250 nan 0.000 0.444 48 F N 0.683 120.685 119.950 0.088 0.000 2.095 48 F HA -0.233 4.296 4.527 0.003 0.000 0.298 48 F C 2.492 178.308 175.800 0.026 0.000 1.104 48 F CA 1.730 59.788 58.000 0.097 0.000 1.232 48 F CB -0.419 38.669 39.000 0.146 0.000 0.987 48 F HN 0.286 nan 8.300 nan 0.000 0.475 49 C N 0.795 120.166 119.300 0.119 0.000 2.413 49 C HA -0.176 4.285 4.460 0.002 0.000 0.277 49 C C 2.777 177.723 174.990 -0.072 0.000 1.228 49 C CA 1.247 60.266 59.018 0.002 0.000 1.731 49 C CB -1.419 26.347 27.740 0.043 0.000 2.042 49 C HN 0.523 nan 8.230 nan 0.000 0.468 50 L N 0.551 121.758 121.223 -0.027 0.000 2.083 50 L HA -0.141 4.201 4.340 0.002 0.000 0.209 50 L C 2.113 178.944 176.870 -0.064 0.000 1.083 50 L CA 1.439 56.261 54.840 -0.031 0.000 0.752 50 L CB -0.789 41.272 42.059 0.002 0.000 0.899 50 L HN 0.300 nan 8.230 nan 0.000 0.433 51 D N -0.275 120.073 120.400 -0.088 0.000 2.269 51 D HA -0.105 4.536 4.640 0.002 0.000 0.208 51 D C 1.375 177.565 176.300 -0.182 0.000 0.963 51 D CA 0.851 54.786 54.000 -0.109 0.000 0.864 51 D CB -0.136 40.612 40.800 -0.087 0.000 0.936 51 D HN 0.264 nan 8.370 nan 0.000 0.505 52 N N -0.085 118.444 118.700 -0.284 0.000 2.295 52 N HA 0.126 4.867 4.740 0.002 0.000 0.221 52 N C 0.743 176.155 175.510 -0.163 0.000 1.129 52 N CA 0.302 53.174 53.050 -0.296 0.000 0.836 52 N CB 1.123 39.285 38.487 -0.541 0.000 1.040 52 N HN 0.107 nan 8.380 nan 0.000 0.494 53 G N 0.717 109.450 108.800 -0.112 0.000 2.147 53 G HA2 -0.291 3.670 3.960 0.002 0.000 0.244 53 G HA3 -0.291 3.670 3.960 0.002 0.000 0.244 53 G C 0.326 175.195 174.900 -0.051 0.000 1.005 53 G CA 0.215 45.274 45.100 -0.068 0.000 0.713 53 G HN 0.542 nan 8.290 nan 0.000 0.515 54 A N -0.458 122.330 122.820 -0.054 0.000 2.483 54 A HA 0.623 4.944 4.320 0.002 0.000 0.238 54 A C 1.422 178.993 177.584 -0.021 0.000 1.070 54 A CA 1.376 53.393 52.037 -0.032 0.000 0.770 54 A CB 0.384 19.369 19.000 -0.026 0.000 1.008 54 A HN 0.921 nan 8.150 nan 0.000 0.497 55 K N 0.824 121.216 120.400 -0.015 0.000 2.103 55 K HA -0.010 4.311 4.320 0.002 0.000 0.204 55 K C 0.433 177.029 176.600 -0.007 0.000 1.052 55 K CA 1.598 57.879 56.287 -0.010 0.000 0.945 55 K CB -0.050 32.445 32.500 -0.008 0.000 0.722 55 K HN 0.988 nan 8.250 nan 0.000 0.443 56 S N -1.823 113.873 115.700 -0.006 0.000 2.587 56 S HA 0.486 4.958 4.470 0.002 0.000 0.269 56 S C -1.332 173.266 174.600 -0.003 0.000 1.154 56 S CA -1.111 57.088 58.200 -0.002 0.000 0.824 56 S CB 1.927 65.126 63.200 -0.002 0.000 1.118 56 S HN -0.152 nan 8.310 nan 0.000 0.462 57 V N 1.616 121.532 119.914 0.002 0.000 2.409 57 V HA 0.511 4.632 4.120 0.002 0.000 0.290 57 V C -0.805 175.289 176.094 -0.001 0.000 1.017 57 V CA -0.605 61.693 62.300 -0.002 0.000 0.841 57 V CB 1.525 33.352 31.823 0.007 0.000 1.003 57 V HN 0.825 nan 8.190 nan 0.000 0.426 58 V N 6.799 126.704 119.914 -0.015 0.000 2.333 58 V HA 0.419 4.540 4.120 0.002 0.000 0.274 58 V C -0.023 176.052 176.094 -0.032 0.000 1.028 58 V CA -0.357 61.934 62.300 -0.015 0.000 0.851 58 V CB 1.328 33.138 31.823 -0.022 0.000 1.000 58 V HN 0.635 nan 8.190 nan 0.000 0.456 59 L N 7.037 128.249 121.223 -0.018 0.000 2.276 59 L HA 0.645 4.986 4.340 0.002 0.000 0.286 59 L C 0.072 176.908 176.870 -0.056 0.000 1.061 59 L CA -0.106 54.698 54.840 -0.060 0.000 0.807 59 L CB 1.059 43.105 42.059 -0.023 0.000 1.177 59 L HN 0.687 nan 8.230 nan 0.000 0.429 60 M N 2.163 121.704 119.600 -0.097 0.000 2.464 60 M HA 0.830 5.311 4.480 0.002 0.000 0.308 60 M C -0.721 175.529 176.300 -0.084 0.000 1.127 60 M CA -0.324 54.945 55.300 -0.052 0.000 0.913 60 M CB 2.303 34.892 32.600 -0.017 0.000 1.689 60 M HN 0.469 nan 8.290 nan 0.000 0.445 61 S N 0.444 116.127 115.700 -0.028 0.000 2.661 61 S HA 0.599 5.070 4.470 0.002 0.000 0.268 61 S C -1.797 172.842 174.600 0.065 0.000 1.162 61 S CA -0.760 57.426 58.200 -0.023 0.000 0.817 61 S CB 1.608 64.719 63.200 -0.147 0.000 1.141 61 S HN 1.073 nan 8.310 nan 0.000 0.477 62 H N 1.438 120.525 119.070 0.028 0.000 2.710 62 H HA 0.805 5.362 4.556 0.001 0.000 0.361 62 H C -1.511 173.835 175.328 0.031 0.000 1.175 62 H CA -1.045 55.011 56.048 0.014 0.000 1.206 62 H CB 1.443 31.215 29.762 0.017 0.000 1.750 62 H HN 0.542 nan 8.280 nan 0.000 0.553 63 L N 1.435 122.669 121.223 0.018 0.000 2.505 63 L HA 0.427 4.768 4.340 0.002 0.000 0.266 63 L C 0.516 177.363 176.870 -0.037 0.000 0.954 63 L CA 1.172 56.005 54.840 -0.011 0.000 0.852 63 L CB 0.921 43.018 42.059 0.063 0.000 1.282 63 L HN 1.200 nan 8.230 nan 0.000 0.403 64 G N 3.830 112.572 108.800 -0.096 0.000 2.601 64 G HA2 -0.257 3.704 3.960 0.002 0.000 0.252 64 G HA3 -0.257 3.704 3.960 0.002 0.000 0.252 64 G C -0.312 174.367 174.900 -0.368 0.000 1.294 64 G CA 0.051 44.891 45.100 -0.433 0.000 0.912 64 G HN 0.724 nan 8.290 nan 0.000 0.574 65 R N 0.693 120.830 120.500 -0.605 0.000 2.886 65 R HA 0.523 4.864 4.340 0.002 0.000 0.306 65 R C -1.179 175.015 176.300 -0.176 0.000 1.300 65 R CA -0.069 55.877 56.100 -0.257 0.000 1.441 65 R CB 0.541 30.767 30.300 -0.123 0.000 1.328 65 R HN 0.499 nan 8.270 nan 0.000 0.629 66 P HA -0.123 nan 4.420 nan 0.000 0.217 66 P C -0.074 177.262 177.300 0.060 0.000 1.148 66 P CA 1.215 64.390 63.100 0.126 0.000 0.834 66 P CB 0.192 32.095 31.700 0.338 0.000 0.783 67 D N -3.413 116.991 120.400 0.007 0.000 2.907 67 D HA -0.135 4.506 4.640 0.002 0.000 0.226 67 D C 1.139 177.421 176.300 -0.030 0.000 1.141 67 D CA 1.536 55.523 54.000 -0.021 0.000 0.779 67 D CB -1.730 39.064 40.800 -0.011 0.000 1.095 67 D HN 0.396 nan 8.370 nan 0.000 0.430 68 G N -0.576 108.212 108.800 -0.020 0.000 2.194 68 G HA2 -0.274 3.687 3.960 0.002 0.000 0.236 68 G HA3 -0.274 3.687 3.960 0.002 0.000 0.236 68 G C 0.432 175.298 174.900 -0.057 0.000 0.987 68 G CA 0.290 45.364 45.100 -0.043 0.000 0.635 68 G HN 0.825 nan 8.290 nan 0.000 0.520 69 I N -1.883 118.648 120.570 -0.065 0.000 2.646 69 I HA 0.735 4.906 4.170 0.002 0.000 0.299 69 I C -2.732 173.206 176.117 -0.298 0.000 1.036 69 I CA -3.283 57.931 61.300 -0.143 0.000 1.074 69 I CB 2.163 40.092 38.000 -0.118 0.000 1.258 69 I HN -0.168 nan 8.210 nan 0.000 0.430 70 P HA 0.223 nan 4.420 nan 0.000 0.266 70 P C -0.723 176.029 177.300 -0.913 0.000 1.215 70 P CA 0.291 62.804 63.100 -0.978 0.000 0.763 70 P CB 0.373 31.768 31.700 -0.508 0.000 0.806 71 M N 5.734 124.494 119.600 -1.401 0.000 3.053 71 M HA 0.185 4.667 4.480 0.002 0.000 0.293 71 M C -1.750 174.428 176.300 -0.203 0.000 1.470 71 M CA -1.474 53.531 55.300 -0.492 0.000 0.582 71 M CB 1.974 34.519 32.600 -0.091 0.000 1.435 71 M HN 0.178 nan 8.290 nan 0.000 0.451 72 P HA -0.160 nan 4.420 nan 0.000 0.218 72 P C 0.552 177.935 177.300 0.138 0.000 1.149 72 P CA 1.383 64.637 63.100 0.256 0.000 0.817 72 P CB 0.212 32.035 31.700 0.206 0.000 0.785 73 D N -0.551 119.860 120.400 0.018 0.000 2.263 73 D HA -0.104 4.538 4.640 0.002 0.000 0.208 73 D C 1.918 178.179 176.300 -0.065 0.000 0.971 73 D CA 1.073 55.061 54.000 -0.019 0.000 0.867 73 D CB 0.131 40.903 40.800 -0.047 0.000 0.929 73 D HN 0.209 nan 8.370 nan 0.000 0.492 74 K N -0.864 119.466 120.400 -0.117 0.000 2.380 74 K HA 0.078 4.400 4.320 0.002 0.000 0.200 74 K C 0.537 176.924 176.600 -0.355 0.000 1.201 74 K CA 0.006 56.086 56.287 -0.344 0.000 0.916 74 K CB 0.084 32.200 32.500 -0.640 0.000 1.187 74 K HN 0.192 nan 8.250 nan 0.000 0.498 75 Y N 1.388 121.827 120.300 0.232 0.000 2.669 75 Y HA 0.462 5.014 4.550 0.004 0.000 0.302 75 Y C 0.364 176.427 175.900 0.271 0.000 1.000 75 Y CA -0.499 57.754 58.100 0.254 0.000 1.222 75 Y CB 0.966 39.605 38.460 0.297 0.000 1.209 75 Y HN 0.111 nan 8.280 nan 0.000 0.571 76 S N 0.360 116.272 115.700 0.354 0.000 2.601 76 S HA 0.270 4.741 4.470 0.002 0.000 0.271 76 S C 0.655 175.326 174.600 0.119 0.000 1.305 76 S CA -0.443 57.920 58.200 0.271 0.000 1.022 76 S CB 0.769 64.141 63.200 0.287 0.000 0.940 76 S HN 0.602 nan 8.310 nan 0.000 0.525 77 L N 3.299 124.591 121.223 0.115 0.000 2.611 77 L HA 0.237 4.578 4.340 0.002 0.000 0.229 77 L C 2.251 178.912 176.870 -0.349 0.000 1.137 77 L CA 0.131 54.986 54.840 0.025 0.000 0.901 77 L CB -0.315 41.869 42.059 0.209 0.000 1.098 77 L HN 0.835 nan 8.230 nan 0.000 0.456 78 E N 1.295 121.092 120.200 -0.672 0.000 2.070 78 E HA -0.225 4.126 4.350 0.002 0.000 0.197 78 E C -0.631 175.662 176.600 -0.513 0.000 1.004 78 E CA 1.462 57.205 56.400 -1.095 0.000 0.805 78 E CB -0.381 28.923 29.700 -0.660 0.000 0.744 78 E HN 0.333 nan 8.360 nan 0.000 0.451 79 P HA -0.136 nan 4.420 nan 0.000 0.218 79 P C 1.405 178.601 177.300 -0.173 0.000 1.148 79 P CA 0.910 63.906 63.100 -0.174 0.000 0.822 79 P CB 0.048 31.684 31.700 -0.107 0.000 0.784 80 V N 0.170 119.975 119.914 -0.182 0.000 2.427 80 V HA -0.230 3.891 4.120 0.002 0.000 0.248 80 V C 2.497 178.484 176.094 -0.178 0.000 1.051 80 V CA 2.069 64.254 62.300 -0.190 0.000 1.048 80 V CB -1.697 30.033 31.823 -0.155 0.000 0.666 80 V HN 0.106 nan 8.190 nan 0.000 0.456 81 A N -0.020 122.696 122.820 -0.173 0.000 1.902 81 A HA -0.164 4.158 4.320 0.002 0.000 0.217 81 A C 2.379 179.912 177.584 -0.085 0.000 1.181 81 A CA 2.147 54.128 52.037 -0.093 0.000 0.623 81 A CB -0.656 18.265 19.000 -0.131 0.000 0.818 81 A HN 0.354 nan 8.150 nan 0.000 0.443 82 V N 0.024 119.866 119.914 -0.120 0.000 2.358 82 V HA -0.221 3.900 4.120 0.002 0.000 0.246 82 V C 2.574 178.622 176.094 -0.077 0.000 1.047 82 V CA 2.355 64.605 62.300 -0.083 0.000 1.035 82 V CB -0.725 31.045 31.823 -0.088 0.000 0.658 82 V HN 0.737 nan 8.190 nan 0.000 0.452 83 E N 0.570 120.707 120.200 -0.104 0.000 2.106 83 E HA -0.210 4.141 4.350 0.002 0.000 0.192 83 E C 1.927 178.462 176.600 -0.108 0.000 0.984 83 E CA 1.252 57.588 56.400 -0.108 0.000 0.806 83 E CB -0.401 29.215 29.700 -0.139 0.000 0.750 83 E HN 0.435 nan 8.360 nan 0.000 0.458 84 L N 0.917 122.065 121.223 -0.125 0.000 2.093 84 L HA -0.052 4.289 4.340 0.002 0.000 0.208 84 L C 2.210 179.060 176.870 -0.032 0.000 1.085 84 L CA 1.914 56.697 54.840 -0.095 0.000 0.755 84 L CB -0.515 41.498 42.059 -0.076 0.000 0.904 84 L HN 0.082 nan 8.230 nan 0.000 0.435 85 K N -0.699 119.687 120.400 -0.023 0.000 2.057 85 K HA -0.183 4.138 4.320 0.002 0.000 0.207 85 K C 2.251 178.846 176.600 -0.008 0.000 1.049 85 K CA 1.594 57.878 56.287 -0.004 0.000 0.931 85 K CB -0.189 32.309 32.500 -0.002 0.000 0.714 85 K HN 0.605 nan 8.250 nan 0.000 0.440 86 S N 0.536 116.223 115.700 -0.022 0.000 2.383 86 S HA -0.119 4.353 4.470 0.002 0.000 0.227 86 S C 2.019 176.610 174.600 -0.015 0.000 1.026 86 S CA 0.890 59.079 58.200 -0.019 0.000 0.981 86 S CB -0.371 62.812 63.200 -0.027 0.000 0.818 86 S HN 0.318 nan 8.310 nan 0.000 0.472 87 L N 0.127 121.337 121.223 -0.021 0.000 2.131 87 L HA 0.219 4.561 4.340 0.002 0.000 0.206 87 L C 2.607 179.480 176.870 0.006 0.000 1.087 87 L CA 0.807 55.639 54.840 -0.013 0.000 0.767 87 L CB -0.264 41.778 42.059 -0.027 0.000 0.917 87 L HN 0.310 nan 8.230 nan 0.000 0.441 88 L N -0.975 120.255 121.223 0.011 0.000 2.307 88 L HA 0.085 4.426 4.340 0.002 0.000 0.211 88 L C 1.513 178.397 176.870 0.022 0.000 1.099 88 L CA 0.843 55.699 54.840 0.027 0.000 0.816 88 L CB -0.159 41.923 42.059 0.039 0.000 0.952 88 L HN 0.512 nan 8.230 nan 0.000 0.455 89 G N 0.140 108.949 108.800 0.015 0.000 2.159 89 G HA2 -0.250 3.711 3.960 0.002 0.000 0.256 89 G HA3 -0.250 3.711 3.960 0.002 0.000 0.256 89 G C 0.131 175.040 174.900 0.015 0.000 0.977 89 G CA 0.464 45.572 45.100 0.013 0.000 0.652 89 G HN 0.192 nan 8.290 nan 0.000 0.531 90 K N 0.207 120.619 120.400 0.020 0.000 2.385 90 K HA 0.539 4.861 4.320 0.002 0.000 0.248 90 K C -0.244 176.371 176.600 0.025 0.000 0.955 90 K CA -0.648 55.652 56.287 0.022 0.000 0.816 90 K CB 1.498 34.014 32.500 0.027 0.000 1.250 90 K HN 0.330 nan 8.250 nan 0.000 0.434 91 D N 0.811 121.226 120.400 0.026 0.000 2.399 91 D HA 0.197 4.838 4.640 0.002 0.000 0.241 91 D C -0.447 175.878 176.300 0.043 0.000 1.133 91 D CA 0.166 54.184 54.000 0.031 0.000 0.890 91 D CB 1.243 42.060 40.800 0.029 0.000 1.201 91 D HN 0.078 nan 8.370 nan 0.000 0.432 92 V N 2.839 122.785 119.914 0.053 0.000 2.483 92 V HA 0.134 4.255 4.120 0.002 0.000 0.297 92 V C -0.201 175.954 176.094 0.101 0.000 1.027 92 V CA -0.917 61.429 62.300 0.078 0.000 0.855 92 V CB 1.792 33.667 31.823 0.086 0.000 0.995 92 V HN 0.318 nan 8.190 nan 0.000 0.424 93 L N 5.943 127.226 121.223 0.101 0.000 2.281 93 L HA 0.546 4.887 4.340 0.002 0.000 0.285 93 L C -0.798 176.173 176.870 0.169 0.000 1.074 93 L CA 0.278 55.184 54.840 0.110 0.000 0.817 93 L CB 0.470 42.567 42.059 0.062 0.000 1.168 93 L HN 0.570 nan 8.230 nan 0.000 0.434 94 F N 6.038 126.007 119.950 0.032 0.000 2.415 94 F HA 0.579 5.107 4.527 0.001 0.000 0.348 94 F C -0.991 174.832 175.800 0.038 0.000 1.119 94 F CA -0.709 57.313 58.000 0.038 0.000 1.069 94 F CB 0.858 39.881 39.000 0.039 0.000 1.124 94 F HN 0.383 nan 8.300 nan 0.000 0.472 95 L N 7.080 127.919 121.223 -0.640 0.000 2.309 95 L HA 0.362 4.703 4.340 0.002 0.000 0.282 95 L C 1.050 177.447 176.870 -0.789 0.000 1.036 95 L CA -0.819 53.717 54.840 -0.507 0.000 0.806 95 L CB 1.774 43.678 42.059 -0.258 0.000 1.220 95 L HN 0.682 nan 8.230 nan 0.000 0.429 96 K N 0.761 120.924 120.400 -0.396 0.000 2.574 96 K HA -0.030 4.291 4.320 0.002 0.000 0.193 96 K C -0.200 176.354 176.600 -0.076 0.000 1.035 96 K CA 0.640 56.803 56.287 -0.206 0.000 0.982 96 K CB 0.019 32.512 32.500 -0.011 0.000 0.795 96 K HN 0.511 nan 8.250 nan 0.000 0.491 97 D N -2.018 118.321 120.400 -0.102 0.000 2.664 97 D HA 0.128 4.769 4.640 0.002 0.000 0.292 97 D C -0.127 176.163 176.300 -0.017 0.000 1.214 97 D CA -0.573 53.451 54.000 0.041 0.000 0.932 97 D CB 1.509 42.375 40.800 0.109 0.000 1.420 97 D HN 0.052 nan 8.370 nan 0.000 0.471 98 C N -0.294 119.035 119.300 0.048 0.000 3.559 98 C HA 0.656 5.117 4.460 0.002 0.000 0.314 98 C C 0.367 175.274 174.990 -0.138 0.000 1.419 98 C CA -0.088 58.904 59.018 -0.043 0.000 1.775 98 C CB -0.882 26.861 27.740 0.004 0.000 2.430 98 C HN 0.354 nan 8.230 nan 0.000 0.686 99 V N -1.816 118.024 119.914 -0.124 0.000 3.159 99 V HA 1.029 5.151 4.120 0.002 0.000 0.308 99 V C -0.109 175.941 176.094 -0.073 0.000 1.190 99 V CA 0.110 62.300 62.300 -0.183 0.000 1.037 99 V CB 0.869 32.498 31.823 -0.323 0.000 1.060 99 V HN 1.744 nan 8.190 nan 0.000 0.437 100 G N 1.807 110.566 108.800 -0.070 0.000 2.440 100 G HA2 0.162 4.124 3.960 0.002 0.000 0.684 100 G HA3 0.162 4.124 3.960 0.002 0.000 0.684 100 G C -2.651 172.232 174.900 -0.028 0.000 1.309 100 G CA -0.019 45.067 45.100 -0.024 0.000 0.931 100 G HN 0.717 nan 8.290 nan 0.000 0.612 101 P HA 0.038 nan 4.420 nan 0.000 0.217 101 P C 1.490 178.781 177.300 -0.015 0.000 1.150 101 P CA 1.523 64.615 63.100 -0.014 0.000 0.832 101 P CB 0.235 31.931 31.700 -0.006 0.000 0.787 102 E N -0.590 119.604 120.200 -0.010 0.000 2.051 102 E HA -0.111 4.240 4.350 0.002 0.000 0.192 102 E C 2.014 178.601 176.600 -0.021 0.000 0.991 102 E CA 0.917 57.310 56.400 -0.011 0.000 0.799 102 E CB -1.103 28.594 29.700 -0.004 0.000 0.748 102 E HN -0.062 nan 8.360 nan 0.000 0.449 103 V N 0.885 120.781 119.914 -0.030 0.000 2.307 103 V HA -0.241 3.880 4.120 0.002 0.000 0.245 103 V C 1.944 178.011 176.094 -0.045 0.000 1.045 103 V CA 1.965 64.238 62.300 -0.045 0.000 1.024 103 V CB -0.446 31.341 31.823 -0.060 0.000 0.651 103 V HN 0.279 nan 8.190 nan 0.000 0.449 104 E N -0.148 120.025 120.200 -0.046 0.000 2.118 104 E HA -0.287 4.064 4.350 0.002 0.000 0.195 104 E C 2.237 178.818 176.600 -0.031 0.000 0.992 104 E CA 1.367 57.741 56.400 -0.044 0.000 0.804 104 E CB -0.126 29.547 29.700 -0.044 0.000 0.741 104 E HN 0.469 nan 8.360 nan 0.000 0.458 105 K N 0.505 120.891 120.400 -0.024 0.000 2.057 105 K HA -0.082 4.239 4.320 0.002 0.000 0.206 105 K C 2.011 178.602 176.600 -0.016 0.000 1.050 105 K CA 1.095 57.371 56.287 -0.017 0.000 0.935 105 K CB -0.086 32.407 32.500 -0.013 0.000 0.715 105 K HN 0.078 nan 8.250 nan 0.000 0.439 106 A N -0.099 122.709 122.820 -0.019 0.000 1.972 106 A HA -0.168 4.153 4.320 0.002 0.000 0.219 106 A C 2.016 179.590 177.584 -0.016 0.000 1.169 106 A CA 1.620 53.647 52.037 -0.016 0.000 0.635 106 A CB -0.629 18.359 19.000 -0.021 0.000 0.810 106 A HN 0.501 nan 8.150 nan 0.000 0.446 107 C N -1.396 117.891 119.300 -0.022 0.000 2.799 107 C HA 0.469 4.930 4.460 0.002 0.000 0.267 107 C C 2.923 177.902 174.990 -0.018 0.000 1.257 107 C CA -0.278 58.727 59.018 -0.021 0.000 1.702 107 C CB -0.994 26.728 27.740 -0.030 0.000 1.934 107 C HN 0.704 nan 8.230 nan 0.000 0.594 108 A N 0.498 123.308 122.820 -0.017 0.000 1.902 108 A HA -0.103 4.218 4.320 0.002 0.000 0.217 108 A C 0.916 178.493 177.584 -0.011 0.000 1.181 108 A CA 2.099 54.127 52.037 -0.015 0.000 0.623 108 A CB -0.166 18.826 19.000 -0.014 0.000 0.818 108 A HN 0.536 nan 8.150 nan 0.000 0.443 109 D N -1.255 119.139 120.400 -0.009 0.000 2.934 109 D HA 0.349 4.990 4.640 0.002 0.000 0.249 109 D C -2.931 173.366 176.300 -0.005 0.000 1.293 109 D CA -1.072 52.924 54.000 -0.006 0.000 0.812 109 D CB 0.588 41.385 40.800 -0.006 0.000 1.439 109 D HN 0.111 nan 8.370 nan 0.000 0.555 110 P HA 0.452 nan 4.420 nan 0.000 0.274 110 P C -0.547 176.753 177.300 0.000 0.000 1.246 110 P CA -0.698 62.401 63.100 -0.001 0.000 0.795 110 P CB 0.744 32.443 31.700 -0.001 0.000 1.006 111 A N 1.373 124.195 122.820 0.003 0.000 2.520 111 A HA 0.431 4.752 4.320 0.002 0.000 0.245 111 A C 0.687 178.273 177.584 0.002 0.000 1.072 111 A CA -0.021 52.017 52.037 0.003 0.000 0.761 111 A CB -0.878 18.126 19.000 0.006 0.000 1.004 111 A HN 0.682 nan 8.150 nan 0.000 0.499 112 A N 2.168 124.988 122.820 -0.000 0.000 2.598 112 A HA 0.428 4.749 4.320 0.002 0.000 0.239 112 A C 1.712 179.296 177.584 -0.000 0.000 1.032 112 A CA 1.037 53.072 52.037 -0.002 0.000 0.760 112 A CB -0.778 18.219 19.000 -0.005 0.000 0.946 112 A HN 2.802 nan 8.150 nan 0.000 0.512 113 G N 1.990 110.790 108.800 -0.001 0.000 2.157 113 G HA2 -0.202 3.759 3.960 0.002 0.000 0.248 113 G HA3 -0.202 3.759 3.960 0.002 0.000 0.248 113 G C 0.459 175.365 174.900 0.009 0.000 0.979 113 G CA 0.371 45.472 45.100 0.002 0.000 0.650 113 G HN 1.272 nan 8.290 nan 0.000 0.529 114 S N -0.653 115.053 115.700 0.010 0.000 2.562 114 S HA 0.492 4.963 4.470 0.002 0.000 0.281 114 S C 0.396 175.010 174.600 0.022 0.000 1.333 114 S CA -0.030 58.180 58.200 0.017 0.000 1.052 114 S CB 2.080 65.289 63.200 0.014 0.000 0.884 114 S HN 0.729 nan 8.310 nan 0.000 0.506 115 V N 4.619 124.554 119.914 0.034 0.000 2.407 115 V HA 0.461 4.582 4.120 0.002 0.000 0.291 115 V C -0.333 175.795 176.094 0.057 0.000 1.018 115 V CA -0.452 61.876 62.300 0.046 0.000 0.842 115 V CB 1.016 32.874 31.823 0.059 0.000 0.996 115 V HN 0.720 nan 8.190 nan 0.000 0.426 116 I N 5.628 126.229 120.570 0.051 0.000 2.474 116 I HA 0.511 4.682 4.170 0.002 0.000 0.294 116 I C -0.914 175.249 176.117 0.076 0.000 1.005 116 I CA -0.856 60.477 61.300 0.055 0.000 1.113 116 I CB 2.077 40.089 38.000 0.019 0.000 1.289 116 I HN 0.409 nan 8.210 nan 0.000 0.436 117 L N 7.394 128.692 121.223 0.125 0.000 2.325 117 L HA 0.561 4.902 4.340 0.002 0.000 0.281 117 L C -0.837 176.088 176.870 0.092 0.000 1.004 117 L CA -0.150 54.796 54.840 0.178 0.000 0.823 117 L CB 1.142 43.403 42.059 0.336 0.000 1.236 117 L HN 0.445 nan 8.230 nan 0.000 0.415 118 L N 2.357 123.592 121.223 0.020 0.000 2.456 118 L HA 0.467 4.808 4.340 0.002 0.000 0.257 118 L C 0.427 177.262 176.870 -0.058 0.000 1.162 118 L CA -0.717 54.070 54.840 -0.087 0.000 0.808 118 L CB 0.727 42.750 42.059 -0.061 0.000 1.136 118 L HN 0.610 nan 8.230 nan 0.000 0.466 119 E N 1.124 121.221 120.200 -0.171 0.000 2.371 119 E HA -0.018 4.333 4.350 0.002 0.000 0.257 119 E C -0.035 176.506 176.600 -0.098 0.000 1.134 119 E CA -0.428 55.920 56.400 -0.085 0.000 0.919 119 E CB 0.438 30.069 29.700 -0.116 0.000 1.025 119 E HN 0.394 nan 8.360 nan 0.000 0.438 120 N N 2.949 121.465 118.700 -0.307 0.000 2.182 120 N HA -0.150 4.591 4.740 0.002 0.000 0.283 120 N C 0.770 176.168 175.510 -0.187 0.000 1.380 120 N CA 0.422 53.216 53.050 -0.428 0.000 0.874 120 N CB 0.011 37.826 38.487 -1.119 0.000 1.190 120 N HN 0.595 nan 8.380 nan 0.000 0.494 121 L N 3.572 124.823 121.223 0.047 0.000 2.081 121 L HA -0.183 4.158 4.340 0.002 0.000 0.212 121 L C 2.072 179.075 176.870 0.222 0.000 1.080 121 L CA 1.324 56.295 54.840 0.218 0.000 0.754 121 L CB -0.120 42.073 42.059 0.222 0.000 0.893 121 L HN 0.521 nan 8.230 nan 0.000 0.433 122 R N -1.023 119.553 120.500 0.126 0.000 2.369 122 R HA -0.092 4.249 4.340 0.002 0.000 0.200 122 R C 1.399 177.853 176.300 0.258 0.000 1.046 122 R CA 0.219 56.384 56.100 0.109 0.000 1.057 122 R CB -0.030 30.305 30.300 0.058 0.000 0.888 122 R HN 0.188 nan 8.270 nan 0.000 0.474 123 F N -0.311 119.674 119.950 0.059 0.000 2.748 123 F HA 0.029 4.557 4.527 0.000 0.000 0.299 123 F C 0.707 176.355 175.800 -0.252 0.000 1.154 123 F CA 0.298 58.258 58.000 -0.066 0.000 1.446 123 F CB -0.136 38.824 39.000 -0.067 0.000 1.112 123 F HN 0.002 nan 8.300 nan 0.000 0.584 124 H N -1.071 118.064 119.070 0.109 0.000 2.489 124 H HA 0.191 4.748 4.556 0.001 0.000 0.343 124 H C 0.903 176.095 175.328 -0.227 0.000 1.086 124 H CA -0.302 55.694 56.048 -0.087 0.000 1.198 124 H CB 2.820 32.465 29.762 -0.195 0.000 1.490 124 H HN -0.208 nan 8.280 nan 0.000 0.504 125 V N 3.443 123.294 119.914 -0.105 0.000 3.078 125 V HA -0.172 3.949 4.120 0.002 0.000 0.265 125 V C 1.173 177.118 176.094 -0.250 0.000 1.122 125 V CA 1.740 63.949 62.300 -0.152 0.000 1.141 125 V CB -0.289 31.472 31.823 -0.104 0.000 0.735 125 V HN 0.628 nan 8.190 nan 0.000 0.498 126 E N -0.001 119.957 120.200 -0.405 0.000 2.418 126 E HA -0.144 4.207 4.350 0.002 0.000 0.197 126 E C 1.901 178.149 176.600 -0.587 0.000 1.026 126 E CA 0.919 57.006 56.400 -0.521 0.000 0.862 126 E CB -0.007 29.283 29.700 -0.683 0.000 0.799 126 E HN 0.781 nan 8.360 nan 0.000 0.518 127 E N 1.290 121.114 120.200 -0.625 0.000 2.016 127 E HA -0.145 4.206 4.350 0.002 0.000 0.190 127 E C 1.425 177.822 176.600 -0.339 0.000 0.985 127 E CA 1.458 57.668 56.400 -0.317 0.000 0.802 127 E CB -0.016 29.585 29.700 -0.165 0.000 0.762 127 E HN 0.240 nan 8.360 nan 0.000 0.448 128 E N -1.197 118.720 120.200 -0.473 0.000 2.299 128 E HA 0.099 4.450 4.350 0.002 0.000 0.193 128 E C 0.930 177.377 176.600 -0.256 0.000 0.998 128 E CA 0.461 56.470 56.400 -0.652 0.000 0.851 128 E CB 0.163 29.526 29.700 -0.562 0.000 0.795 128 E HN 0.501 nan 8.360 nan 0.000 0.492 129 G N 1.384 110.063 108.800 -0.202 0.000 2.179 129 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 129 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 129 G C 0.221 175.062 174.900 -0.097 0.000 0.977 129 G CA 0.836 45.865 45.100 -0.119 0.000 0.641 129 G HN 0.313 nan 8.290 nan 0.000 0.533 130 K N -1.648 118.683 120.400 -0.115 0.000 2.556 130 K HA 0.966 5.287 4.320 0.002 0.000 0.274 130 K C 0.157 176.702 176.600 -0.091 0.000 0.966 130 K CA 0.372 56.610 56.287 -0.083 0.000 0.865 130 K CB 1.503 33.967 32.500 -0.059 0.000 1.444 130 K HN 2.039 nan 8.250 nan 0.000 0.433 131 G N 0.154 108.915 108.800 -0.066 0.000 2.510 131 G HA2 0.542 4.503 3.960 0.002 0.000 0.277 131 G HA3 0.542 4.503 3.960 0.002 0.000 0.277 131 G C -1.725 173.150 174.900 -0.041 0.000 1.223 131 G CA -0.878 44.187 45.100 -0.059 0.000 0.887 131 G HN 0.730 nan 8.290 nan 0.000 0.485 132 K N 0.440 120.819 120.400 -0.035 0.000 2.527 132 K HA 0.429 4.751 4.320 0.002 0.000 0.260 132 K C -1.451 175.133 176.600 -0.028 0.000 0.937 132 K CA -0.778 55.494 56.287 -0.026 0.000 0.826 132 K CB 2.554 35.044 32.500 -0.017 0.000 1.359 132 K HN 0.750 nan 8.250 nan 0.000 0.434 133 D N 0.198 120.583 120.400 -0.025 0.000 2.451 133 D HA 0.234 4.875 4.640 0.002 0.000 0.259 133 D C 0.940 177.226 176.300 -0.024 0.000 1.201 133 D CA -0.593 53.391 54.000 -0.027 0.000 1.028 133 D CB 0.465 41.251 40.800 -0.024 0.000 1.095 133 D HN 0.437 nan 8.370 nan 0.000 0.539 134 A N -0.359 122.445 122.820 -0.027 0.000 2.131 134 A HA -0.112 4.209 4.320 0.002 0.000 0.220 134 A C 1.858 179.432 177.584 -0.016 0.000 1.158 134 A CA 1.384 53.406 52.037 -0.024 0.000 0.665 134 A CB -0.809 18.174 19.000 -0.028 0.000 0.795 134 A HN 0.439 nan 8.150 nan 0.000 0.460 135 S N -1.886 113.805 115.700 -0.015 0.000 2.558 135 S HA 0.363 4.834 4.470 0.002 0.000 0.217 135 S C 1.432 176.027 174.600 -0.008 0.000 0.975 135 S CA 0.725 58.918 58.200 -0.011 0.000 0.912 135 S CB 0.209 63.403 63.200 -0.011 0.000 0.776 135 S HN 1.606 nan 8.310 nan 0.000 0.526 136 G N 1.429 110.224 108.800 -0.009 0.000 2.157 136 G HA2 -0.233 3.729 3.960 0.002 0.000 0.239 136 G HA3 -0.233 3.729 3.960 0.002 0.000 0.239 136 G C 0.104 174.999 174.900 -0.008 0.000 0.982 136 G CA 0.085 45.182 45.100 -0.006 0.000 0.650 136 G HN 0.459 nan 8.290 nan 0.000 0.527 137 S N 1.002 116.695 115.700 -0.011 0.000 2.545 137 S HA 0.630 5.101 4.470 0.002 0.000 0.275 137 S C 0.711 175.301 174.600 -0.015 0.000 1.299 137 S CA 0.359 58.552 58.200 -0.012 0.000 1.048 137 S CB 1.260 64.453 63.200 -0.012 0.000 0.938 137 S HN 1.184 nan 8.310 nan 0.000 0.496 138 K N 1.835 122.226 120.400 -0.015 0.000 2.416 138 K HA 0.419 4.740 4.320 0.002 0.000 0.283 138 K C -0.486 176.101 176.600 -0.022 0.000 1.037 138 K CA -0.207 56.068 56.287 -0.019 0.000 0.995 138 K CB -0.040 32.450 32.500 -0.017 0.000 0.938 138 K HN 0.500 nan 8.250 nan 0.000 0.475 139 V N 2.746 122.644 119.914 -0.027 0.000 2.540 139 V HA 0.425 4.546 4.120 0.002 0.000 0.302 139 V C -0.247 175.826 176.094 -0.036 0.000 1.035 139 V CA -1.105 61.177 62.300 -0.030 0.000 0.873 139 V CB 2.028 33.831 31.823 -0.033 0.000 0.992 139 V HN 0.761 nan 8.190 nan 0.000 0.428 140 K N 2.533 122.913 120.400 -0.033 0.000 2.159 140 K HA 0.790 5.111 4.320 0.002 0.000 0.266 140 K C 0.246 176.822 176.600 -0.039 0.000 0.975 140 K CA -0.108 56.157 56.287 -0.036 0.000 0.865 140 K CB 1.720 34.203 32.500 -0.028 0.000 1.087 140 K HN 1.047 nan 8.250 nan 0.000 0.446 141 A N 2.044 124.833 122.820 -0.051 0.000 2.466 141 A HA 0.175 4.497 4.320 0.002 0.000 0.238 141 A C 0.088 177.650 177.584 -0.037 0.000 1.074 141 A CA 0.026 52.030 52.037 -0.054 0.000 0.774 141 A CB 0.002 18.954 19.000 -0.081 0.000 1.015 141 A HN 0.869 nan 8.150 nan 0.000 0.498 142 D N 1.601 121.983 120.400 -0.030 0.000 2.277 142 D HA 0.399 5.040 4.640 0.002 0.000 0.249 142 D C -1.677 174.616 176.300 -0.013 0.000 1.134 142 D CA -1.523 52.467 54.000 -0.017 0.000 0.863 142 D CB 1.094 41.888 40.800 -0.010 0.000 1.143 142 D HN 0.131 nan 8.370 nan 0.000 0.458 143 P HA -0.214 nan 4.420 nan 0.000 0.216 143 P C 0.890 178.192 177.300 0.004 0.000 1.157 143 P CA 1.698 64.795 63.100 -0.004 0.000 0.880 143 P CB 0.097 31.794 31.700 -0.005 0.000 0.791 144 A N -0.333 122.490 122.820 0.005 0.000 1.933 144 A HA -0.204 4.117 4.320 0.002 0.000 0.218 144 A C 2.102 179.698 177.584 0.020 0.000 1.175 144 A CA 1.553 53.597 52.037 0.010 0.000 0.628 144 A CB -0.884 18.121 19.000 0.008 0.000 0.814 144 A HN 0.117 nan 8.150 nan 0.000 0.444 145 K N -0.419 119.993 120.400 0.019 0.000 2.155 145 K HA 0.043 4.364 4.320 0.002 0.000 0.203 145 K C 1.810 178.443 176.600 0.055 0.000 1.052 145 K CA 1.050 57.357 56.287 0.034 0.000 0.948 145 K CB -0.327 32.185 32.500 0.019 0.000 0.728 145 K HN 0.574 nan 8.250 nan 0.000 0.448 146 I N 1.274 121.862 120.570 0.030 0.000 2.226 146 I HA -0.237 3.935 4.170 0.002 0.000 0.245 146 I C 2.635 178.808 176.117 0.094 0.000 1.100 146 I CA 1.069 62.399 61.300 0.050 0.000 1.374 146 I CB -0.211 37.798 38.000 0.015 0.000 1.057 146 I HN 0.179 nan 8.210 nan 0.000 0.413 147 E N 1.395 121.627 120.200 0.053 0.000 2.051 147 E HA -0.225 4.126 4.350 0.002 0.000 0.192 147 E C 2.266 178.893 176.600 0.044 0.000 0.991 147 E CA 1.685 58.108 56.400 0.038 0.000 0.799 147 E CB -0.035 29.676 29.700 0.019 0.000 0.748 147 E HN 0.461 nan 8.360 nan 0.000 0.449 148 A N 0.219 123.072 122.820 0.055 0.000 1.933 148 A HA -0.161 4.161 4.320 0.002 0.000 0.218 148 A C 2.142 179.764 177.584 0.063 0.000 1.175 148 A CA 1.194 53.259 52.037 0.047 0.000 0.628 148 A CB -0.855 18.175 19.000 0.050 0.000 0.814 148 A HN 0.385 nan 8.150 nan 0.000 0.444 149 F N 0.349 120.266 119.950 -0.055 0.000 2.113 149 F HA -0.140 4.389 4.527 0.002 0.000 0.297 149 F C 2.465 178.220 175.800 -0.075 0.000 1.103 149 F CA 1.838 59.787 58.000 -0.084 0.000 1.248 149 F CB -0.085 38.864 39.000 -0.085 0.000 0.999 149 F HN 0.086 nan 8.300 nan 0.000 0.475 150 R N 0.024 120.545 120.500 0.035 0.000 2.115 150 R HA -0.078 4.263 4.340 0.002 0.000 0.230 150 R C 2.395 178.628 176.300 -0.112 0.000 1.111 150 R CA 1.028 57.090 56.100 -0.065 0.000 0.976 150 R CB -0.668 29.643 30.300 0.018 0.000 0.870 150 R HN 0.386 nan 8.270 nan 0.000 0.445 151 A N 0.070 122.847 122.820 -0.073 0.000 1.930 151 A HA -0.153 4.168 4.320 0.002 0.000 0.217 151 A C 2.154 179.677 177.584 -0.102 0.000 1.175 151 A CA 1.681 53.676 52.037 -0.070 0.000 0.627 151 A CB -0.479 18.497 19.000 -0.040 0.000 0.815 151 A HN 0.269 nan 8.150 nan 0.000 0.443 152 S N -0.432 115.182 115.700 -0.144 0.000 2.345 152 S HA -0.071 4.400 4.470 0.002 0.000 0.220 152 S C 1.940 176.413 174.600 -0.211 0.000 1.031 152 S CA 1.307 59.404 58.200 -0.172 0.000 0.996 152 S CB -0.475 62.599 63.200 -0.211 0.000 0.882 152 S HN 0.498 nan 8.310 nan 0.000 0.445 153 L N 1.082 122.116 121.223 -0.315 0.000 2.043 153 L HA -0.111 4.230 4.340 0.002 0.000 0.212 153 L C 2.571 179.352 176.870 -0.147 0.000 1.075 153 L CA 1.355 56.032 54.840 -0.273 0.000 0.752 153 L CB -0.622 41.236 42.059 -0.335 0.000 0.891 153 L HN 0.295 nan 8.230 nan 0.000 0.432 154 S N -0.867 114.755 115.700 -0.130 0.000 2.469 154 S HA -0.102 4.370 4.470 0.002 0.000 0.238 154 S C 1.815 176.379 174.600 -0.060 0.000 0.998 154 S CA 0.880 59.030 58.200 -0.083 0.000 0.957 154 S CB -0.059 63.091 63.200 -0.082 0.000 0.764 154 S HN 0.283 nan 8.310 nan 0.000 0.514 155 K N 0.981 121.339 120.400 -0.071 0.000 2.400 155 K HA 0.227 4.548 4.320 0.002 0.000 0.194 155 K C 1.352 177.924 176.600 -0.046 0.000 1.033 155 K CA 0.214 56.469 56.287 -0.053 0.000 1.021 155 K CB -0.051 32.414 32.500 -0.057 0.000 0.808 155 K HN 0.411 nan 8.250 nan 0.000 0.505 156 L N -0.276 120.915 121.223 -0.053 0.000 2.552 156 L HA 0.050 4.391 4.340 0.002 0.000 0.227 156 L C 1.157 178.013 176.870 -0.023 0.000 1.146 156 L CA 0.130 54.944 54.840 -0.043 0.000 0.858 156 L CB -0.231 41.794 42.059 -0.057 0.000 0.969 156 L HN 0.029 nan 8.230 nan 0.000 0.451 157 G N -1.467 107.325 108.800 -0.013 0.000 2.608 157 G HA2 0.269 4.230 3.960 0.002 0.000 0.291 157 G HA3 0.269 4.230 3.960 0.002 0.000 0.291 157 G C -0.782 174.122 174.900 0.006 0.000 1.425 157 G CA -0.356 44.744 45.100 -0.000 0.000 0.787 157 G HN -0.168 nan 8.290 nan 0.000 0.484 158 D N -1.218 119.188 120.400 0.010 0.000 2.324 158 D HA 0.112 4.753 4.640 0.002 0.000 0.212 158 D C 1.134 177.450 176.300 0.027 0.000 0.984 158 D CA 1.140 55.147 54.000 0.012 0.000 0.885 158 D CB 1.232 42.036 40.800 0.007 0.000 0.996 158 D HN 0.444 nan 8.370 nan 0.000 0.505 159 V N -1.360 118.576 119.914 0.037 0.000 2.876 159 V HA 0.539 4.661 4.120 0.002 0.000 0.312 159 V C -1.166 174.984 176.094 0.094 0.000 1.085 159 V CA -1.220 61.115 62.300 0.058 0.000 0.945 159 V CB 2.056 33.900 31.823 0.034 0.000 1.017 159 V HN -0.000 nan 8.190 nan 0.000 0.428 160 Y N 2.578 122.864 120.300 -0.023 0.000 2.341 160 Y HA 0.816 5.367 4.550 0.001 0.000 0.337 160 Y C -0.804 175.079 175.900 -0.029 0.000 1.014 160 Y CA -0.777 57.306 58.100 -0.028 0.000 1.111 160 Y CB 1.951 40.395 38.460 -0.026 0.000 1.194 160 Y HN 0.654 nan 8.280 nan 0.000 0.462 161 V N 6.462 125.945 119.914 -0.720 0.000 2.531 161 V HA 0.312 4.433 4.120 0.002 0.000 0.301 161 V C -1.087 174.518 176.094 -0.815 0.000 1.034 161 V CA -0.951 61.006 62.300 -0.572 0.000 0.865 161 V CB 1.759 33.394 31.823 -0.314 0.000 0.995 161 V HN 0.793 nan 8.190 nan 0.000 0.424 162 N N 2.965 121.353 118.700 -0.520 0.000 2.476 162 N HA 0.358 5.099 4.740 0.002 0.000 0.257 162 N C -0.527 174.916 175.510 -0.111 0.000 0.970 162 N CA -0.241 52.633 53.050 -0.293 0.000 0.938 162 N CB 1.738 40.216 38.487 -0.015 0.000 1.144 162 N HN 0.605 nan 8.380 nan 0.000 0.500 163 D N 1.829 122.171 120.400 -0.095 0.000 2.571 163 D HA 0.308 4.949 4.640 0.002 0.000 0.239 163 D C -0.473 175.856 176.300 0.048 0.000 1.267 163 D CA -0.028 53.962 54.000 -0.017 0.000 0.823 163 D CB 0.360 41.129 40.800 -0.052 0.000 1.056 163 D HN 0.537 nan 8.370 nan 0.000 0.494 164 A N 0.516 123.374 122.820 0.063 0.000 3.173 164 A HA 0.206 4.527 4.320 0.002 0.000 0.304 164 A C 0.875 178.557 177.584 0.163 0.000 1.318 164 A CA -0.596 51.502 52.037 0.102 0.000 1.069 164 A CB -1.030 18.011 19.000 0.067 0.000 1.147 164 A HN 0.266 nan 8.150 nan 0.000 0.547 165 F N 1.268 121.262 119.950 0.073 0.000 2.236 165 F HA -0.145 4.383 4.527 0.002 0.000 0.302 165 F C 1.957 177.812 175.800 0.091 0.000 1.073 165 F CA 2.107 60.157 58.000 0.083 0.000 1.336 165 F CB 0.125 39.187 39.000 0.103 0.000 1.040 165 F HN 0.445 nan 8.300 nan 0.000 0.507 166 G N -1.323 107.547 108.800 0.117 0.000 2.559 166 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 166 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 166 G C 1.300 176.252 174.900 0.086 0.000 1.126 166 G CA 1.206 46.338 45.100 0.054 0.000 0.778 166 G HN 0.483 nan 8.290 nan 0.000 0.543 167 T N -3.766 110.830 114.554 0.071 0.000 3.040 167 T HA 0.526 4.877 4.350 0.002 0.000 0.266 167 T C 2.118 176.776 174.700 -0.069 0.000 1.005 167 T CA 0.871 62.993 62.100 0.037 0.000 0.906 167 T CB 0.637 69.548 68.868 0.073 0.000 1.082 167 T HN 0.179 nan 8.240 nan 0.000 0.531 168 A N 2.424 125.200 122.820 -0.072 0.000 2.178 168 A HA -0.071 4.250 4.320 0.002 0.000 0.218 168 A C 1.774 179.293 177.584 -0.109 0.000 1.157 168 A CA 1.399 53.371 52.037 -0.108 0.000 0.689 168 A CB -1.144 17.765 19.000 -0.151 0.000 0.787 168 A HN 0.978 nan 8.150 nan 0.000 0.465 169 H N -2.918 115.984 119.070 -0.279 0.000 2.526 169 H HA 0.379 4.933 4.556 -0.002 0.000 0.274 169 H C 0.190 175.381 175.328 -0.227 0.000 0.999 169 H CA -0.453 55.456 56.048 -0.233 0.000 1.157 169 H CB 0.196 29.819 29.762 -0.231 0.000 1.407 169 H HN 0.054 nan 8.280 nan 0.000 0.568 170 R N 1.266 121.429 120.500 -0.562 0.000 2.494 170 R HA 0.438 4.779 4.340 0.002 0.000 0.305 170 R C -0.561 175.457 176.300 -0.469 0.000 0.959 170 R CA -0.514 55.169 56.100 -0.694 0.000 0.864 170 R CB 1.624 31.208 30.300 -1.194 0.000 1.159 170 R HN 0.360 nan 8.270 nan 0.000 0.446 171 A N 4.270 126.910 122.820 -0.301 0.000 3.074 171 A HA 0.160 4.482 4.320 0.002 0.000 0.251 171 A C -0.144 177.443 177.584 0.005 0.000 1.695 171 A CA -0.152 51.813 52.037 -0.120 0.000 1.343 171 A CB -0.777 18.183 19.000 -0.067 0.000 1.078 171 A HN 0.682 nan 8.150 nan 0.000 0.644 172 H N -0.493 118.535 119.070 -0.070 0.000 2.505 172 H HA 0.194 4.751 4.556 0.001 0.000 0.355 172 H C 1.239 176.566 175.328 -0.003 0.000 1.179 172 H CA -0.490 55.530 56.048 -0.048 0.000 1.343 172 H CB 1.247 30.971 29.762 -0.063 0.000 1.501 172 H HN 0.458 nan 8.280 nan 0.000 0.569 173 S N 0.762 116.562 115.700 0.166 0.000 2.365 173 S HA -0.242 4.230 4.470 0.002 0.000 0.225 173 S C 2.247 176.923 174.600 0.125 0.000 1.039 173 S CA 1.787 60.085 58.200 0.163 0.000 1.033 173 S CB -0.348 63.050 63.200 0.331 0.000 0.887 173 S HN 0.790 nan 8.310 nan 0.000 0.447 174 S N 0.510 116.314 115.700 0.172 0.000 2.507 174 S HA 0.073 4.545 4.470 0.002 0.000 0.235 174 S C 1.626 176.308 174.600 0.137 0.000 0.988 174 S CA 0.645 58.931 58.200 0.143 0.000 0.944 174 S CB -0.240 63.066 63.200 0.177 0.000 0.762 174 S HN 0.271 nan 8.310 nan 0.000 0.526 175 M N 1.170 120.829 119.600 0.099 0.000 2.556 175 M HA 0.211 4.692 4.480 0.002 0.000 0.264 175 M C 2.033 178.321 176.300 -0.020 0.000 1.163 175 M CA 1.122 56.466 55.300 0.074 0.000 1.186 175 M CB -0.362 32.254 32.600 0.026 0.000 1.321 175 M HN 0.458 nan 8.290 nan 0.000 0.485 176 V N -4.502 115.385 119.914 -0.046 0.000 3.502 176 V HA 0.479 4.600 4.120 0.002 0.000 0.288 176 V C 1.472 177.503 176.094 -0.106 0.000 1.461 176 V CA 0.718 62.970 62.300 -0.080 0.000 1.029 176 V CB -0.421 31.375 31.823 -0.045 0.000 0.843 176 V HN 0.324 nan 8.190 nan 0.000 0.438 177 G N 0.533 109.276 108.800 -0.096 0.000 3.088 177 G HA2 0.255 4.216 3.960 0.002 0.000 0.217 177 G HA3 0.255 4.216 3.960 0.002 0.000 0.217 177 G C 0.413 175.226 174.900 -0.144 0.000 1.159 177 G CA 0.332 45.381 45.100 -0.085 0.000 0.760 177 G HN 0.378 nan 8.290 nan 0.000 0.550 178 V N 1.878 121.631 119.914 -0.268 0.000 2.387 178 V HA 0.125 4.246 4.120 0.002 0.000 0.260 178 V C -0.014 175.920 176.094 -0.267 0.000 1.054 178 V CA -0.756 61.367 62.300 -0.296 0.000 0.967 178 V CB 0.578 32.123 31.823 -0.462 0.000 1.036 178 V HN 0.229 nan 8.190 nan 0.000 0.481 179 N N 6.205 124.814 118.700 -0.152 0.000 2.663 179 N HA 0.394 5.135 4.740 0.002 0.000 0.250 179 N C -0.938 174.528 175.510 -0.073 0.000 1.129 179 N CA 0.093 53.080 53.050 -0.106 0.000 0.995 179 N CB -0.039 38.405 38.487 -0.072 0.000 1.324 179 N HN 0.657 nan 8.380 nan 0.000 0.512 180 L N 3.343 124.526 121.223 -0.065 0.000 2.388 180 L HA 0.485 4.826 4.340 0.002 0.000 0.264 180 L C -1.394 175.474 176.870 -0.003 0.000 0.998 180 L CA -2.054 52.776 54.840 -0.016 0.000 0.817 180 L CB 2.329 44.404 42.059 0.026 0.000 1.338 180 L HN 0.275 nan 8.230 nan 0.000 0.414 181 P HA -0.101 nan 4.420 nan 0.000 0.223 181 P C -0.534 176.779 177.300 0.022 0.000 1.144 181 P CA 1.272 64.377 63.100 0.009 0.000 0.783 181 P CB 0.123 31.828 31.700 0.008 0.000 0.771 182 K N 0.338 120.762 120.400 0.040 0.000 2.545 182 K HA 0.339 4.661 4.320 0.002 0.000 0.252 182 K C -0.493 176.171 176.600 0.106 0.000 0.948 182 K CA -0.351 55.969 56.287 0.056 0.000 0.827 182 K CB 2.326 34.854 32.500 0.046 0.000 1.128 182 K HN -0.025 nan 8.250 nan 0.000 0.429 183 K N 1.652 122.125 120.400 0.121 0.000 2.507 183 K HA 0.527 4.849 4.320 0.002 0.000 0.253 183 K C -0.870 175.825 176.600 0.159 0.000 0.969 183 K CA -0.403 56.033 56.287 0.247 0.000 0.908 183 K CB 1.887 34.508 32.500 0.202 0.000 1.127 183 K HN 0.663 nan 8.250 nan 0.000 0.437 184 A N 1.836 124.712 122.820 0.093 0.000 2.356 184 A HA 0.789 5.110 4.320 0.002 0.000 0.323 184 A C 0.037 177.600 177.584 -0.035 0.000 1.119 184 A CA -0.706 51.340 52.037 0.016 0.000 0.790 184 A CB 1.238 20.224 19.000 -0.023 0.000 1.273 184 A HN 0.692 nan 8.150 nan 0.000 0.452 185 G N 0.039 108.829 108.800 -0.018 0.000 2.467 185 G HA2 0.496 4.458 3.960 0.002 0.000 0.257 185 G HA3 0.496 4.458 3.960 0.002 0.000 0.257 185 G C 0.436 175.277 174.900 -0.099 0.000 1.227 185 G CA 0.276 45.361 45.100 -0.025 0.000 0.835 185 G HN 1.103 nan 8.290 nan 0.000 0.556 186 G N -0.570 108.161 108.800 -0.115 0.000 2.525 186 G HA2 0.402 4.363 3.960 0.002 0.000 0.287 186 G HA3 0.402 4.363 3.960 0.002 0.000 0.287 186 G C 0.556 175.405 174.900 -0.085 0.000 1.350 186 G CA -0.529 44.441 45.100 -0.218 0.000 1.039 186 G HN 0.340 nan 8.290 nan 0.000 0.513 187 F N -0.569 119.331 119.950 -0.084 0.000 2.216 187 F HA 0.014 4.542 4.527 0.001 0.000 0.300 187 F C 2.608 178.396 175.800 -0.020 0.000 1.085 187 F CA 0.659 58.615 58.000 -0.074 0.000 1.326 187 F CB -0.645 38.305 39.000 -0.084 0.000 1.027 187 F HN 0.114 nan 8.300 nan 0.000 0.497 188 L N -1.233 120.101 121.223 0.186 0.000 2.044 188 L HA -0.219 4.122 4.340 0.002 0.000 0.205 188 L C 2.474 179.411 176.870 0.113 0.000 1.075 188 L CA 1.152 56.077 54.840 0.142 0.000 0.747 188 L CB -0.579 41.558 42.059 0.130 0.000 0.903 188 L HN 0.136 nan 8.230 nan 0.000 0.435 189 M N 0.318 119.982 119.600 0.107 0.000 2.159 189 M HA -0.229 4.252 4.480 0.002 0.000 0.263 189 M C 2.203 178.541 176.300 0.064 0.000 1.063 189 M CA 1.787 57.152 55.300 0.109 0.000 1.110 189 M CB -0.295 32.379 32.600 0.122 0.000 1.374 189 M HN -0.008 nan 8.290 nan 0.000 0.411 190 K N -0.143 120.302 120.400 0.075 0.000 2.063 190 K HA -0.260 4.061 4.320 0.002 0.000 0.208 190 K C 2.184 178.789 176.600 0.008 0.000 1.048 190 K CA 1.924 58.244 56.287 0.055 0.000 0.928 190 K CB -0.211 32.356 32.500 0.112 0.000 0.713 190 K HN 0.410 nan 8.250 nan 0.000 0.442 191 K N 0.420 120.838 120.400 0.031 0.000 2.026 191 K HA -0.149 4.172 4.320 0.002 0.000 0.208 191 K C 1.934 178.451 176.600 -0.139 0.000 1.048 191 K CA 1.608 57.904 56.287 0.014 0.000 0.929 191 K CB 0.082 32.660 32.500 0.131 0.000 0.713 191 K HN 0.153 nan 8.250 nan 0.000 0.439 192 E N 0.839 120.952 120.200 -0.145 0.000 2.058 192 E HA -0.222 4.130 4.350 0.002 0.000 0.194 192 E C 2.126 178.678 176.600 -0.080 0.000 0.997 192 E CA 1.288 57.522 56.400 -0.276 0.000 0.801 192 E CB -0.258 28.961 29.700 -0.802 0.000 0.746 192 E HN 0.394 nan 8.360 nan 0.000 0.450 193 L N 0.719 121.921 121.223 -0.035 0.000 2.141 193 L HA -0.148 4.193 4.340 0.002 0.000 0.209 193 L C 2.137 178.993 176.870 -0.023 0.000 1.094 193 L CA 0.914 55.780 54.840 0.043 0.000 0.763 193 L CB -0.493 41.598 42.059 0.054 0.000 0.908 193 L HN 0.152 nan 8.230 nan 0.000 0.437 194 N N -0.986 117.642 118.700 -0.120 0.000 2.142 194 N HA -0.180 4.561 4.740 0.002 0.000 0.186 194 N C 1.841 177.122 175.510 -0.381 0.000 1.023 194 N CA 1.039 53.941 53.050 -0.247 0.000 0.852 194 N CB -0.035 38.257 38.487 -0.325 0.000 0.998 194 N HN 0.236 nan 8.380 nan 0.000 0.424 195 Y N -0.418 119.680 120.300 -0.337 0.000 2.286 195 Y HA 0.007 4.559 4.550 0.002 0.000 0.293 195 Y C 1.557 177.228 175.900 -0.382 0.000 1.124 195 Y CA 0.824 58.664 58.100 -0.434 0.000 1.178 195 Y CB -0.094 37.925 38.460 -0.734 0.000 1.010 195 Y HN 0.019 nan 8.280 nan 0.000 0.536 196 F N -1.016 118.914 119.950 -0.034 0.000 2.407 196 F HA -0.086 4.443 4.527 0.003 0.000 0.299 196 F C 2.319 178.115 175.800 -0.006 0.000 1.097 196 F CA 0.563 58.571 58.000 0.013 0.000 1.422 196 F CB -0.278 38.743 39.000 0.036 0.000 1.067 196 F HN 0.006 nan 8.300 nan 0.000 0.539 197 A N -0.143 122.727 122.820 0.083 0.000 1.930 197 A HA -0.144 4.177 4.320 0.002 0.000 0.217 197 A C 2.313 179.879 177.584 -0.030 0.000 1.175 197 A CA 1.253 53.304 52.037 0.023 0.000 0.627 197 A CB -0.288 18.691 19.000 -0.034 0.000 0.815 197 A HN 0.068 nan 8.150 nan 0.000 0.443 198 K N -0.207 120.135 120.400 -0.097 0.000 2.062 198 K HA 0.042 4.363 4.320 0.002 0.000 0.205 198 K C 2.183 178.675 176.600 -0.181 0.000 1.051 198 K CA 1.227 57.420 56.287 -0.157 0.000 0.941 198 K CB -0.674 31.703 32.500 -0.205 0.000 0.719 198 K HN 0.421 nan 8.250 nan 0.000 0.440 199 A N 0.655 123.418 122.820 -0.096 0.000 2.121 199 A HA -0.057 4.264 4.320 0.002 0.000 0.218 199 A C 1.858 179.539 177.584 0.162 0.000 1.154 199 A CA 1.180 53.215 52.037 -0.004 0.000 0.679 199 A CB -0.226 18.909 19.000 0.224 0.000 0.795 199 A HN 0.243 nan 8.150 nan 0.000 0.458 200 L N -3.124 118.171 121.223 0.120 0.000 2.948 200 L HA 0.255 4.597 4.340 0.002 0.000 0.259 200 L C 1.821 178.736 176.870 0.076 0.000 1.136 200 L CA 0.215 55.138 54.840 0.138 0.000 0.959 200 L CB 0.172 42.323 42.059 0.154 0.000 1.370 200 L HN 0.207 nan 8.230 nan 0.000 0.552 201 E N 0.474 120.692 120.200 0.029 0.000 2.228 201 E HA 0.129 4.480 4.350 0.002 0.000 0.197 201 E C 0.348 176.939 176.600 -0.016 0.000 0.909 201 E CA 0.759 57.165 56.400 0.010 0.000 0.911 201 E CB 0.769 30.470 29.700 0.001 0.000 0.887 201 E HN 0.273 nan 8.360 nan 0.000 0.481 202 S N 1.485 117.152 115.700 -0.054 0.000 2.386 202 S HA 0.319 4.790 4.470 0.002 0.000 0.152 202 S C -2.828 171.695 174.600 -0.129 0.000 1.511 202 S CA -1.284 56.873 58.200 -0.071 0.000 1.246 202 S CB 1.048 64.211 63.200 -0.062 0.000 1.338 202 S HN -0.099 nan 8.310 nan 0.000 0.409 203 P HA 0.414 nan 4.420 nan 0.000 0.276 203 P C -0.419 176.749 177.300 -0.221 0.000 1.244 203 P CA -0.148 62.748 63.100 -0.340 0.000 0.801 203 P CB 0.750 32.032 31.700 -0.695 0.000 1.006 204 E N 1.826 121.894 120.200 -0.220 0.000 2.349 204 E HA 0.273 4.624 4.350 0.002 0.000 0.262 204 E C 0.325 176.887 176.600 -0.064 0.000 1.088 204 E CA -0.148 56.186 56.400 -0.110 0.000 0.899 204 E CB 0.882 30.530 29.700 -0.086 0.000 1.044 204 E HN 0.395 nan 8.360 nan 0.000 0.420 205 R N 1.401 121.897 120.500 -0.007 0.000 2.750 205 R HA 0.454 4.795 4.340 0.002 0.000 0.281 205 R C -2.432 173.890 176.300 0.037 0.000 0.972 205 R CA -2.038 54.089 56.100 0.045 0.000 0.912 205 R CB 1.128 31.457 30.300 0.048 0.000 1.187 205 R HN 0.248 nan 8.270 nan 0.000 0.464 206 P HA 0.026 nan 4.420 nan 0.000 0.269 206 P C -1.065 176.336 177.300 0.169 0.000 1.209 206 P CA 0.074 63.226 63.100 0.087 0.000 0.776 206 P CB 0.402 32.133 31.700 0.052 0.000 0.876 207 F N 3.871 123.815 119.950 -0.010 0.000 2.388 207 F HA 0.470 4.999 4.527 0.003 0.000 0.358 207 F C -0.770 175.019 175.800 -0.017 0.000 1.122 207 F CA -1.419 56.577 58.000 -0.008 0.000 1.056 207 F CB 0.699 39.700 39.000 0.002 0.000 1.155 207 F HN 0.117 nan 8.300 nan 0.000 0.461 208 L N 6.965 128.264 121.223 0.127 0.000 2.329 208 L HA 0.819 5.160 4.340 0.002 0.000 0.279 208 L C -1.186 175.551 176.870 -0.222 0.000 1.014 208 L CA -0.232 54.536 54.840 -0.120 0.000 0.814 208 L CB 1.551 43.572 42.059 -0.064 0.000 1.257 208 L HN 0.585 nan 8.230 nan 0.000 0.424 209 A N 6.148 128.781 122.820 -0.312 0.000 2.318 209 A HA 0.763 5.084 4.320 0.002 0.000 0.324 209 A C -0.774 176.690 177.584 -0.201 0.000 1.170 209 A CA -0.484 51.408 52.037 -0.241 0.000 0.810 209 A CB 0.543 19.370 19.000 -0.288 0.000 1.198 209 A HN 0.712 nan 8.150 nan 0.000 0.484 210 I N 3.423 123.893 120.570 -0.167 0.000 2.354 210 I HA 0.294 4.465 4.170 0.002 0.000 0.286 210 I C -0.864 175.222 176.117 -0.051 0.000 1.007 210 I CA -0.124 61.007 61.300 -0.282 0.000 1.167 210 I CB 1.148 38.734 38.000 -0.689 0.000 1.320 210 I HN 0.460 nan 8.210 nan 0.000 0.458 211 L N 6.309 127.489 121.223 -0.072 0.000 2.305 211 L HA 0.684 5.025 4.340 0.002 0.000 0.284 211 L C 0.517 177.410 176.870 0.038 0.000 1.013 211 L CA -0.299 54.556 54.840 0.025 0.000 0.819 211 L CB 1.594 43.648 42.059 -0.009 0.000 1.227 211 L HN 0.684 nan 8.230 nan 0.000 0.417 212 G N 1.114 109.989 108.800 0.125 0.000 3.212 212 G HA2 0.858 4.819 3.960 0.002 0.000 0.188 212 G HA3 0.858 4.819 3.960 0.002 0.000 0.188 212 G C -0.224 174.748 174.900 0.120 0.000 1.254 212 G CA -0.355 44.826 45.100 0.135 0.000 0.957 212 G HN 0.922 nan 8.290 nan 0.000 0.596 213 G N -2.599 106.283 108.800 0.136 0.000 2.498 213 G HA2 0.435 4.396 3.960 0.002 0.000 0.651 213 G HA3 0.435 4.396 3.960 0.002 0.000 0.651 213 G C 0.547 175.524 174.900 0.127 0.000 1.284 213 G CA 0.577 45.749 45.100 0.120 0.000 0.950 213 G HN 1.754 nan 8.290 nan 0.000 0.511 214 A N -0.786 122.096 122.820 0.103 0.000 1.944 214 A HA 0.820 5.141 4.320 0.002 0.000 0.207 214 A C 1.620 179.252 177.584 0.079 0.000 1.265 214 A CA 2.511 54.606 52.037 0.097 0.000 0.712 214 A CB -0.775 18.259 19.000 0.056 0.000 0.915 214 A HN 2.260 nan 8.150 nan 0.000 0.470 215 K N -0.175 120.257 120.400 0.052 0.000 2.118 215 K HA 0.634 4.955 4.320 0.002 0.000 0.264 215 K C 0.620 177.244 176.600 0.040 0.000 1.000 215 K CA 0.154 56.458 56.287 0.029 0.000 0.929 215 K CB 0.927 33.432 32.500 0.007 0.000 1.021 215 K HN 0.209 nan 8.250 nan 0.000 0.463 216 V N 0.882 120.805 119.914 0.015 0.000 2.627 216 V HA 0.034 4.155 4.120 0.002 0.000 0.239 216 V C 2.840 178.933 176.094 -0.001 0.000 1.077 216 V CA 1.465 63.780 62.300 0.026 0.000 1.103 216 V CB -0.125 31.688 31.823 -0.016 0.000 0.802 216 V HN 0.994 nan 8.190 nan 0.000 0.482 217 A N 1.780 124.577 122.820 -0.039 0.000 1.903 217 A HA -0.319 4.003 4.320 0.002 0.000 0.219 217 A C 1.770 179.344 177.584 -0.016 0.000 1.191 217 A CA 2.498 54.511 52.037 -0.040 0.000 0.638 217 A CB -0.846 18.120 19.000 -0.056 0.000 0.823 217 A HN 0.754 nan 8.150 nan 0.000 0.451 218 D N -1.281 119.115 120.400 -0.007 0.000 2.363 218 D HA -0.017 4.624 4.640 0.002 0.000 0.226 218 D C 1.194 177.501 176.300 0.012 0.000 1.020 218 D CA 0.937 54.938 54.000 0.001 0.000 0.892 218 D CB -0.173 40.629 40.800 0.003 0.000 0.900 218 D HN 0.486 nan 8.370 nan 0.000 0.531 219 K N -0.260 120.153 120.400 0.022 0.000 2.414 219 K HA 0.326 4.647 4.320 0.002 0.000 0.204 219 K C 1.546 178.169 176.600 0.039 0.000 1.026 219 K CA -0.236 56.072 56.287 0.035 0.000 1.108 219 K CB 0.466 32.998 32.500 0.053 0.000 0.855 219 K HN 0.079 nan 8.250 nan 0.000 0.517 220 I N 0.861 121.447 120.570 0.026 0.000 2.179 220 I HA -0.310 3.861 4.170 0.002 0.000 0.242 220 I C 2.395 178.528 176.117 0.027 0.000 1.088 220 I CA 1.303 62.618 61.300 0.026 0.000 1.357 220 I CB 0.013 38.016 38.000 0.006 0.000 1.051 220 I HN 0.221 nan 8.210 nan 0.000 0.409 221 Q N 1.128 120.939 119.800 0.019 0.000 2.172 221 Q HA -0.186 4.155 4.340 0.002 0.000 0.200 221 Q C 1.970 177.985 176.000 0.024 0.000 0.964 221 Q CA 1.490 57.304 55.803 0.019 0.000 0.855 221 Q CB -0.390 28.355 28.738 0.012 0.000 0.918 221 Q HN 0.465 nan 8.270 nan 0.000 0.444 222 L N -0.282 120.957 121.223 0.027 0.000 1.994 222 L HA -0.078 4.263 4.340 0.002 0.000 0.208 222 L C 2.019 178.908 176.870 0.031 0.000 1.071 222 L CA 1.744 56.603 54.840 0.031 0.000 0.745 222 L CB -0.489 41.591 42.059 0.035 0.000 0.892 222 L HN 0.333 nan 8.230 nan 0.000 0.431 223 I N -0.043 120.549 120.570 0.037 0.000 2.226 223 I HA -0.294 3.877 4.170 0.002 0.000 0.245 223 I C 2.329 178.463 176.117 0.028 0.000 1.100 223 I CA 1.514 62.835 61.300 0.035 0.000 1.374 223 I CB -0.624 37.419 38.000 0.072 0.000 1.057 223 I HN 0.445 nan 8.210 nan 0.000 0.413 224 N N 1.396 120.116 118.700 0.034 0.000 2.036 224 N HA -0.273 4.468 4.740 0.002 0.000 0.195 224 N C 1.660 177.184 175.510 0.024 0.000 1.037 224 N CA 2.051 55.118 53.050 0.028 0.000 0.855 224 N CB -0.315 38.188 38.487 0.026 0.000 1.033 224 N HN 0.198 nan 8.380 nan 0.000 0.423 225 N N -0.836 117.880 118.700 0.026 0.000 2.188 225 N HA -0.030 4.711 4.740 0.002 0.000 0.184 225 N C 1.463 176.991 175.510 0.031 0.000 1.018 225 N CA 0.989 54.058 53.050 0.032 0.000 0.858 225 N CB -0.089 38.421 38.487 0.039 0.000 0.989 225 N HN 0.225 nan 8.380 nan 0.000 0.426 226 M N -0.015 119.594 119.600 0.014 0.000 2.296 226 M HA 0.013 4.494 4.480 0.002 0.000 0.265 226 M C 1.544 177.814 176.300 -0.051 0.000 1.064 226 M CA 0.764 56.050 55.300 -0.024 0.000 1.109 226 M CB -0.763 31.804 32.600 -0.056 0.000 1.396 226 M HN 0.246 nan 8.290 nan 0.000 0.430 227 L N -0.429 120.779 121.223 -0.025 0.000 2.465 227 L HA -0.164 4.177 4.340 0.002 0.000 0.224 227 L C 1.054 177.921 176.870 -0.004 0.000 1.145 227 L CA 0.561 55.387 54.840 -0.023 0.000 0.834 227 L CB -0.481 41.577 42.059 -0.002 0.000 0.944 227 L HN 0.190 nan 8.230 nan 0.000 0.451 228 D N -0.126 120.281 120.400 0.012 0.000 2.339 228 D HA -0.022 4.619 4.640 0.002 0.000 0.217 228 D C 1.540 177.870 176.300 0.049 0.000 1.050 228 D CA 0.582 54.599 54.000 0.030 0.000 0.856 228 D CB 0.447 41.269 40.800 0.036 0.000 0.922 228 D HN 0.457 nan 8.370 nan 0.000 0.518 229 K N -0.610 119.821 120.400 0.051 0.000 2.544 229 K HA 0.134 4.455 4.320 0.002 0.000 0.213 229 K C 0.906 177.585 176.600 0.132 0.000 1.392 229 K CA 0.020 56.383 56.287 0.126 0.000 0.980 229 K CB 0.923 33.556 32.500 0.223 0.000 1.177 229 K HN -0.020 nan 8.250 nan 0.000 0.570 230 V N -0.032 119.832 119.914 -0.084 0.000 3.134 230 V HA 0.313 4.434 4.120 0.002 0.000 0.313 230 V C 0.146 176.196 176.094 -0.072 0.000 1.069 230 V CA -0.514 61.645 62.300 -0.235 0.000 1.048 230 V CB 1.241 32.751 31.823 -0.521 0.000 1.119 230 V HN 0.111 nan 8.190 nan 0.000 0.461 231 N N -0.461 118.207 118.700 -0.054 0.000 2.407 231 N HA 0.259 5.000 4.740 0.002 0.000 0.182 231 N C -0.157 175.324 175.510 -0.048 0.000 1.079 231 N CA 0.052 53.093 53.050 -0.015 0.000 0.882 231 N CB 0.544 39.051 38.487 0.032 0.000 1.106 231 N HN 0.820 nan 8.380 nan 0.000 0.461 232 E N 0.320 120.465 120.200 -0.092 0.000 2.366 232 E HA 0.380 4.731 4.350 0.002 0.000 0.278 232 E C -1.541 174.966 176.600 -0.154 0.000 0.923 232 E CA -0.510 55.830 56.400 -0.099 0.000 0.761 232 E CB 2.831 32.487 29.700 -0.074 0.000 1.231 232 E HN -0.052 nan 8.360 nan 0.000 0.443 233 M N 3.635 123.148 119.600 -0.145 0.000 2.271 233 M HA 0.462 4.943 4.480 0.002 0.000 0.285 233 M C -1.901 174.290 176.300 -0.182 0.000 1.059 233 M CA -0.521 54.673 55.300 -0.177 0.000 0.940 233 M CB 1.392 33.892 32.600 -0.166 0.000 1.636 233 M HN 0.521 nan 8.290 nan 0.000 0.460 234 I N 5.617 126.050 120.570 -0.229 0.000 2.331 234 I HA 0.381 4.552 4.170 0.002 0.000 0.292 234 I C -0.746 175.213 176.117 -0.264 0.000 0.998 234 I CA -0.522 60.615 61.300 -0.272 0.000 1.267 234 I CB 1.376 39.084 38.000 -0.486 0.000 1.386 234 I HN 0.651 nan 8.210 nan 0.000 0.476 235 I N 6.247 126.679 120.570 -0.230 0.000 2.390 235 I HA 0.423 4.594 4.170 0.002 0.000 0.283 235 I C 0.476 176.512 176.117 -0.135 0.000 1.016 235 I CA -0.078 61.080 61.300 -0.237 0.000 1.151 235 I CB 1.358 39.082 38.000 -0.459 0.000 1.293 235 I HN 0.652 nan 8.210 nan 0.000 0.458 236 G N 3.165 111.915 108.800 -0.082 0.000 3.251 236 G HA2 0.796 4.757 3.960 0.002 0.000 0.248 236 G HA3 0.796 4.757 3.960 0.002 0.000 0.248 236 G C -0.043 174.897 174.900 0.067 0.000 1.320 236 G CA -0.334 44.781 45.100 0.024 0.000 0.982 236 G HN 0.866 nan 8.290 nan 0.000 0.575 237 G N -1.438 107.442 108.800 0.134 0.000 2.645 237 G HA2 0.240 4.201 3.960 0.002 0.000 0.239 237 G HA3 0.240 4.201 3.960 0.002 0.000 0.239 237 G C 1.311 176.307 174.900 0.161 0.000 1.331 237 G CA 0.559 45.766 45.100 0.179 0.000 0.890 237 G HN 1.860 nan 8.290 nan 0.000 0.572 238 G N -0.756 108.185 108.800 0.235 0.000 2.448 238 G HA2 -0.028 3.934 3.960 0.002 0.000 0.219 238 G HA3 -0.028 3.934 3.960 0.002 0.000 0.219 238 G C 1.852 176.912 174.900 0.267 0.000 1.127 238 G CA 1.956 47.257 45.100 0.335 0.000 0.766 238 G HN 1.032 nan 8.290 nan 0.000 0.552 239 M N 0.961 120.665 119.600 0.173 0.000 2.143 239 M HA -0.105 4.376 4.480 0.002 0.000 0.258 239 M C 2.687 179.121 176.300 0.224 0.000 1.071 239 M CA 1.902 57.311 55.300 0.182 0.000 1.088 239 M CB -0.084 32.609 32.600 0.156 0.000 1.360 239 M HN 0.277 nan 8.290 nan 0.000 0.404 240 A N -0.578 122.280 122.820 0.063 0.000 2.019 240 A HA -0.128 4.194 4.320 0.002 0.000 0.219 240 A C 1.710 179.314 177.584 0.032 0.000 1.164 240 A CA 1.242 53.291 52.037 0.020 0.000 0.644 240 A CB -1.210 17.713 19.000 -0.129 0.000 0.805 240 A HN 0.635 nan 8.150 nan 0.000 0.449 241 F N 0.038 120.127 119.950 0.232 0.000 2.365 241 F HA -0.103 4.420 4.527 -0.006 0.000 0.300 241 F C 2.546 178.505 175.800 0.265 0.000 1.090 241 F CA 1.383 59.490 58.000 0.177 0.000 1.408 241 F CB -0.386 38.672 39.000 0.097 0.000 1.060 241 F HN 0.122 nan 8.300 nan 0.000 0.534 242 T N -0.331 114.468 114.554 0.409 0.000 2.851 242 T HA -0.089 4.262 4.350 0.002 0.000 0.262 242 T C 1.660 176.492 174.700 0.220 0.000 1.043 242 T CA 0.992 63.288 62.100 0.327 0.000 1.140 242 T CB -0.398 68.472 68.868 0.004 0.000 0.872 242 T HN 0.061 nan 8.240 nan 0.000 0.446 243 F N 1.346 121.380 119.950 0.141 0.000 2.102 243 F HA 0.040 4.564 4.527 -0.005 0.000 0.298 243 F C 2.113 177.982 175.800 0.115 0.000 1.105 243 F CA 1.022 59.083 58.000 0.102 0.000 1.239 243 F CB -0.527 38.509 39.000 0.061 0.000 0.991 243 F HN 0.054 nan 8.300 nan 0.000 0.474 244 L N -0.156 121.265 121.223 0.329 0.000 2.083 244 L HA -0.237 4.104 4.340 0.002 0.000 0.209 244 L C 2.395 179.380 176.870 0.191 0.000 1.083 244 L CA 1.519 56.503 54.840 0.240 0.000 0.752 244 L CB -0.692 41.511 42.059 0.239 0.000 0.899 244 L HN 0.107 nan 8.230 nan 0.000 0.433 245 K N 0.193 120.712 120.400 0.198 0.000 2.057 245 K HA -0.126 4.195 4.320 0.002 0.000 0.206 245 K C 2.014 178.672 176.600 0.097 0.000 1.050 245 K CA 1.206 57.558 56.287 0.108 0.000 0.935 245 K CB 0.054 32.576 32.500 0.036 0.000 0.715 245 K HN 0.038 nan 8.250 nan 0.000 0.439 246 V N 1.544 121.542 119.914 0.140 0.000 2.270 246 V HA -0.227 3.895 4.120 0.002 0.000 0.245 246 V C 2.237 178.380 176.094 0.082 0.000 1.043 246 V CA 1.658 64.018 62.300 0.099 0.000 1.014 246 V CB -0.322 31.541 31.823 0.066 0.000 0.645 246 V HN 0.300 nan 8.190 nan 0.000 0.447 247 L N -0.162 121.126 121.223 0.108 0.000 2.162 247 L HA 0.025 4.366 4.340 0.002 0.000 0.205 247 L C 1.973 178.896 176.870 0.088 0.000 1.086 247 L CA 1.181 56.082 54.840 0.103 0.000 0.778 247 L CB -0.493 41.651 42.059 0.141 0.000 0.928 247 L HN 0.323 nan 8.230 nan 0.000 0.446 248 N N -0.265 118.493 118.700 0.098 0.000 2.254 248 N HA -0.049 4.692 4.740 0.002 0.000 0.190 248 N C 0.243 175.792 175.510 0.064 0.000 1.107 248 N CA 0.207 53.307 53.050 0.082 0.000 0.869 248 N CB 0.302 38.850 38.487 0.101 0.000 0.983 248 N HN 0.186 nan 8.380 nan 0.000 0.487 249 N N 0.781 119.515 118.700 0.057 0.000 2.776 249 N HA -0.195 4.546 4.740 0.002 0.000 0.250 249 N C -0.304 175.222 175.510 0.028 0.000 1.112 249 N CA 0.263 53.332 53.050 0.032 0.000 0.733 249 N CB -1.676 36.825 38.487 0.024 0.000 1.097 249 N HN 0.345 nan 8.380 nan 0.000 0.558 250 M N 0.725 120.356 119.600 0.052 0.000 2.239 250 M HA 0.241 4.722 4.480 0.002 0.000 0.348 250 M C 0.650 176.956 176.300 0.011 0.000 1.239 250 M CA 0.604 55.937 55.300 0.055 0.000 1.114 250 M CB 0.405 33.071 32.600 0.109 0.000 1.641 250 M HN 0.300 nan 8.290 nan 0.000 0.453 251 E N 5.639 125.838 120.200 -0.003 0.000 2.223 251 E HA 0.334 4.685 4.350 0.002 0.000 0.282 251 E C -0.057 176.509 176.600 -0.056 0.000 1.046 251 E CA -0.350 56.026 56.400 -0.040 0.000 0.857 251 E CB -0.271 29.410 29.700 -0.032 0.000 1.055 251 E HN 0.819 nan 8.360 nan 0.000 0.409 252 I N -0.008 120.503 120.570 -0.098 0.000 3.974 252 I HA 0.537 4.708 4.170 0.002 0.000 0.334 252 I C 1.248 177.242 176.117 -0.205 0.000 1.437 252 I CA 0.242 61.442 61.300 -0.167 0.000 1.113 252 I CB 0.076 37.992 38.000 -0.139 0.000 1.063 252 I HN 0.841 nan 8.210 nan 0.000 0.400 253 G N 2.880 111.608 108.800 -0.121 0.000 2.634 253 G HA2 -0.428 3.533 3.960 0.002 0.000 0.309 253 G HA3 -0.428 3.533 3.960 0.002 0.000 0.309 253 G C 0.722 175.565 174.900 -0.095 0.000 1.265 253 G CA 1.159 46.216 45.100 -0.073 0.000 0.998 253 G HN 0.733 nan 8.290 nan 0.000 0.551 254 T N -1.687 112.819 114.554 -0.079 0.000 3.223 254 T HA 0.604 4.955 4.350 0.002 0.000 0.259 254 T C 0.826 175.443 174.700 -0.138 0.000 1.015 254 T CA 0.878 62.927 62.100 -0.084 0.000 0.908 254 T CB 0.051 68.888 68.868 -0.052 0.000 1.054 254 T HN 0.738 nan 8.240 nan 0.000 0.567 255 S N 1.554 117.103 115.700 -0.251 0.000 2.593 255 S HA 0.395 4.866 4.470 0.002 0.000 0.269 255 S C 0.538 175.031 174.600 -0.178 0.000 1.334 255 S CA -0.773 57.186 58.200 -0.401 0.000 1.015 255 S CB 0.357 62.908 63.200 -1.080 0.000 0.912 255 S HN 0.482 nan 8.310 nan 0.000 0.541 256 L N 2.295 123.471 121.223 -0.078 0.000 2.559 256 L HA 0.088 4.429 4.340 0.002 0.000 0.282 256 L C -0.437 176.569 176.870 0.227 0.000 1.232 256 L CA 0.535 55.415 54.840 0.068 0.000 0.885 256 L CB -0.213 41.907 42.059 0.101 0.000 1.131 256 L HN 0.544 nan 8.230 nan 0.000 0.498 257 F N 3.370 123.327 119.950 0.013 0.000 2.557 257 F HA 0.292 4.828 4.527 0.016 0.000 0.316 257 F C -0.433 175.374 175.800 0.013 0.000 1.141 257 F CA -1.142 56.876 58.000 0.030 0.000 0.922 257 F CB 1.463 40.467 39.000 0.006 0.000 1.194 257 F HN 0.319 nan 8.300 nan 0.000 0.443 258 D N 4.999 124.998 120.400 -0.669 0.000 2.485 258 D HA 0.115 4.756 4.640 0.002 0.000 0.221 258 D C 0.901 176.712 176.300 -0.815 0.000 1.112 258 D CA 0.153 53.830 54.000 -0.538 0.000 0.911 258 D CB 1.139 41.763 40.800 -0.293 0.000 1.019 258 D HN 0.852 nan 8.370 nan 0.000 0.516 259 E N 2.467 122.283 120.200 -0.639 0.000 2.070 259 E HA -0.220 4.131 4.350 0.002 0.000 0.197 259 E C 1.413 177.853 176.600 -0.266 0.000 1.004 259 E CA 1.346 57.500 56.400 -0.410 0.000 0.805 259 E CB 0.289 29.922 29.700 -0.112 0.000 0.744 259 E HN 0.493 nan 8.360 nan 0.000 0.451 260 E N -0.781 119.298 120.200 -0.202 0.000 2.023 260 E HA -0.173 4.178 4.350 0.002 0.000 0.196 260 E C 2.105 178.609 176.600 -0.160 0.000 1.003 260 E CA 1.228 57.545 56.400 -0.138 0.000 0.809 260 E CB -0.426 29.212 29.700 -0.103 0.000 0.755 260 E HN 0.429 nan 8.360 nan 0.000 0.449 261 G N 0.855 109.534 108.800 -0.200 0.000 2.450 261 G HA2 -0.302 3.659 3.960 0.002 0.000 0.220 261 G HA3 -0.302 3.659 3.960 0.002 0.000 0.220 261 G C 1.682 176.430 174.900 -0.252 0.000 1.130 261 G CA 1.414 46.393 45.100 -0.202 0.000 0.760 261 G HN 0.415 nan 8.290 nan 0.000 0.557 262 S N 0.540 116.057 115.700 -0.306 0.000 2.419 262 S HA -0.097 4.374 4.470 0.002 0.000 0.235 262 S C 2.016 176.539 174.600 -0.128 0.000 1.019 262 S CA 1.658 59.721 58.200 -0.229 0.000 0.982 262 S CB -0.216 62.870 63.200 -0.190 0.000 0.789 262 S HN 0.413 nan 8.310 nan 0.000 0.490 263 K N 0.173 120.506 120.400 -0.111 0.000 2.459 263 K HA 0.278 4.599 4.320 0.002 0.000 0.193 263 K C 0.822 177.380 176.600 -0.070 0.000 1.030 263 K CA 0.360 56.607 56.287 -0.066 0.000 1.026 263 K CB 0.118 32.588 32.500 -0.049 0.000 0.809 263 K HN 0.392 nan 8.250 nan 0.000 0.504 264 I N -0.504 120.003 120.570 -0.104 0.000 4.082 264 I HA 0.006 4.177 4.170 0.002 0.000 0.337 264 I C 1.582 177.632 176.117 -0.112 0.000 1.352 264 I CA 0.320 61.568 61.300 -0.086 0.000 1.097 264 I CB -0.277 37.679 38.000 -0.074 0.000 1.048 264 I HN -0.179 nan 8.210 nan 0.000 0.393 265 V N 1.822 121.613 119.914 -0.206 0.000 2.255 265 V HA -0.300 3.821 4.120 0.002 0.000 0.247 265 V C 2.535 178.582 176.094 -0.077 0.000 1.051 265 V CA 2.027 64.141 62.300 -0.311 0.000 1.018 265 V CB -0.511 30.996 31.823 -0.526 0.000 0.641 265 V HN 0.360 nan 8.190 nan 0.000 0.445 266 K N -0.431 119.947 120.400 -0.036 0.000 2.103 266 K HA -0.194 4.127 4.320 0.002 0.000 0.207 266 K C 1.894 178.513 176.600 0.031 0.000 1.048 266 K CA 1.673 57.972 56.287 0.020 0.000 0.930 266 K CB -0.270 32.239 32.500 0.015 0.000 0.716 266 K HN 0.512 nan 8.250 nan 0.000 0.444 267 D N 0.774 121.181 120.400 0.012 0.000 2.144 267 D HA -0.125 4.516 4.640 0.002 0.000 0.200 267 D C 1.931 178.255 176.300 0.040 0.000 0.978 267 D CA 0.986 54.998 54.000 0.019 0.000 0.833 267 D CB 0.009 40.812 40.800 0.005 0.000 0.961 267 D HN 0.166 nan 8.370 nan 0.000 0.470 268 L N 0.334 121.591 121.223 0.058 0.000 2.056 268 L HA -0.137 4.204 4.340 0.002 0.000 0.207 268 L C 2.575 179.516 176.870 0.118 0.000 1.078 268 L CA 0.687 55.589 54.840 0.103 0.000 0.749 268 L CB -0.292 41.876 42.059 0.181 0.000 0.901 268 L HN 0.016 nan 8.230 nan 0.000 0.433 269 M N -0.827 118.860 119.600 0.145 0.000 2.159 269 M HA -0.151 4.330 4.480 0.002 0.000 0.263 269 M C 2.490 178.831 176.300 0.068 0.000 1.063 269 M CA 1.409 56.782 55.300 0.120 0.000 1.110 269 M CB -1.141 31.541 32.600 0.138 0.000 1.374 269 M HN 0.152 nan 8.290 nan 0.000 0.411 270 S N 0.475 116.209 115.700 0.057 0.000 2.356 270 S HA -0.160 4.311 4.470 0.002 0.000 0.223 270 S C 1.912 176.532 174.600 0.032 0.000 1.032 270 S CA 1.500 59.723 58.200 0.038 0.000 1.005 270 S CB -0.212 63.007 63.200 0.031 0.000 0.867 270 S HN 0.445 nan 8.310 nan 0.000 0.449 271 K N 1.397 121.818 120.400 0.035 0.000 2.097 271 K HA -0.032 4.289 4.320 0.002 0.000 0.206 271 K C 2.120 178.734 176.600 0.023 0.000 1.049 271 K CA 1.117 57.420 56.287 0.027 0.000 0.933 271 K CB -0.343 32.174 32.500 0.029 0.000 0.717 271 K HN 0.276 nan 8.250 nan 0.000 0.442 272 A N 0.885 123.722 122.820 0.028 0.000 1.883 272 A HA -0.210 4.111 4.320 0.002 0.000 0.217 272 A C 2.254 179.844 177.584 0.011 0.000 1.186 272 A CA 2.368 54.413 52.037 0.015 0.000 0.624 272 A CB -1.236 17.773 19.000 0.016 0.000 0.822 272 A HN 0.613 nan 8.150 nan 0.000 0.444 273 E N -0.272 119.938 120.200 0.017 0.000 2.072 273 E HA -0.173 4.179 4.350 0.002 0.000 0.191 273 E C 2.109 178.717 176.600 0.013 0.000 0.985 273 E CA 1.850 58.259 56.400 0.014 0.000 0.801 273 E CB -0.831 28.880 29.700 0.019 0.000 0.750 273 E HN 0.519 nan 8.360 nan 0.000 0.452 274 K N 0.490 120.899 120.400 0.015 0.000 2.147 274 K HA -0.065 4.256 4.320 0.002 0.000 0.205 274 K C 1.776 178.383 176.600 0.012 0.000 1.049 274 K CA 1.161 57.456 56.287 0.014 0.000 0.936 274 K CB -0.377 32.132 32.500 0.015 0.000 0.722 274 K HN 0.544 nan 8.250 nan 0.000 0.446 275 N N -0.879 117.827 118.700 0.011 0.000 2.336 275 N HA 0.115 4.857 4.740 0.002 0.000 0.189 275 N C 0.878 176.393 175.510 0.007 0.000 1.113 275 N CA 0.798 53.854 53.050 0.010 0.000 0.858 275 N CB 0.835 39.328 38.487 0.009 0.000 0.970 275 N HN 0.453 nan 8.380 nan 0.000 0.471 276 G N 0.164 108.967 108.800 0.005 0.000 2.198 276 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 276 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 276 G C -0.251 174.647 174.900 -0.004 0.000 1.042 276 G CA 0.208 45.310 45.100 0.003 0.000 0.791 276 G HN 0.160 nan 8.290 nan 0.000 0.502 277 V N 0.399 120.307 119.914 -0.009 0.000 2.465 277 V HA 0.407 4.528 4.120 0.002 0.000 0.279 277 V C 0.830 176.907 176.094 -0.028 0.000 1.045 277 V CA -0.495 61.790 62.300 -0.025 0.000 0.938 277 V CB 1.729 33.531 31.823 -0.035 0.000 0.986 277 V HN 0.394 nan 8.190 nan 0.000 0.467 278 K N 5.383 125.762 120.400 -0.035 0.000 2.276 278 K HA 0.403 4.724 4.320 0.002 0.000 0.285 278 K C -0.815 175.752 176.600 -0.054 0.000 1.062 278 K CA -0.572 55.694 56.287 -0.035 0.000 0.918 278 K CB 0.532 33.014 32.500 -0.030 0.000 1.055 278 K HN 0.479 nan 8.250 nan 0.000 0.477 279 I N 3.889 124.427 120.570 -0.053 0.000 2.353 279 I HA 0.166 4.337 4.170 0.002 0.000 0.293 279 I C 0.010 176.086 176.117 -0.068 0.000 0.992 279 I CA -0.387 60.864 61.300 -0.081 0.000 1.268 279 I CB 1.414 39.359 38.000 -0.091 0.000 1.387 279 I HN 0.580 nan 8.210 nan 0.000 0.478 280 T N 7.584 122.093 114.554 -0.076 0.000 2.791 280 T HA 0.626 4.978 4.350 0.002 0.000 0.288 280 T C 0.037 174.733 174.700 -0.007 0.000 0.999 280 T CA -0.392 61.694 62.100 -0.025 0.000 0.952 280 T CB 1.304 70.183 68.868 0.017 0.000 0.938 280 T HN 0.269 nan 8.240 nan 0.000 0.444 281 L N 4.849 126.068 121.223 -0.008 0.000 2.322 281 L HA 0.596 4.937 4.340 0.002 0.000 0.269 281 L C -1.878 174.989 176.870 -0.005 0.000 1.012 281 L CA -2.610 52.227 54.840 -0.004 0.000 0.815 281 L CB 1.682 43.723 42.059 -0.030 0.000 1.295 281 L HN 0.374 nan 8.230 nan 0.000 0.438 282 P HA 0.023 nan 4.420 nan 0.000 0.272 282 P C 0.181 177.299 177.300 -0.304 0.000 1.223 282 P CA -0.161 62.789 63.100 -0.249 0.000 0.784 282 P CB 1.319 32.883 31.700 -0.227 0.000 0.923 283 V N -2.225 117.424 119.914 -0.443 0.000 3.645 283 V HA 0.244 4.366 4.120 0.002 0.000 0.275 283 V C 0.042 175.856 176.094 -0.467 0.000 1.356 283 V CA 0.398 62.504 62.300 -0.323 0.000 1.051 283 V CB -0.230 31.472 31.823 -0.202 0.000 0.828 283 V HN 0.570 nan 8.190 nan 0.000 0.441 284 D N -0.308 119.597 120.400 -0.825 0.000 2.583 284 D HA 0.630 5.271 4.640 0.002 0.000 0.248 284 D C -1.113 174.569 176.300 -1.030 0.000 1.209 284 D CA -0.588 52.994 54.000 -0.696 0.000 0.848 284 D CB 1.715 42.361 40.800 -0.256 0.000 1.431 284 D HN 0.107 nan 8.370 nan 0.000 0.436 285 F N -1.379 118.635 119.950 0.107 0.000 2.645 285 F HA 0.536 5.063 4.527 0.001 0.000 0.310 285 F C -0.528 175.385 175.800 0.188 0.000 1.102 285 F CA -1.275 56.832 58.000 0.178 0.000 0.952 285 F CB 1.852 41.028 39.000 0.292 0.000 1.326 285 F HN 0.116 nan 8.300 nan 0.000 0.456 286 V N 1.411 121.592 119.914 0.445 0.000 2.370 286 V HA 0.576 4.698 4.120 0.002 0.000 0.279 286 V C -0.002 176.361 176.094 0.449 0.000 1.029 286 V CA -0.522 62.017 62.300 0.398 0.000 0.870 286 V CB 1.277 33.350 31.823 0.417 0.000 0.984 286 V HN 0.921 nan 8.190 nan 0.000 0.451 287 T N 2.251 117.059 114.554 0.423 0.000 2.948 287 T HA 0.918 5.270 4.350 0.002 0.000 0.285 287 T C -0.308 174.720 174.700 0.547 0.000 1.019 287 T CA -0.521 61.844 62.100 0.440 0.000 1.013 287 T CB 2.176 71.314 68.868 0.449 0.000 1.117 287 T HN 1.055 nan 8.240 nan 0.000 0.533 288 A N 0.864 123.919 122.820 0.393 0.000 2.515 288 A HA 0.621 4.942 4.320 0.002 0.000 0.298 288 A C 0.403 177.748 177.584 -0.398 0.000 1.059 288 A CA -0.598 51.504 52.037 0.108 0.000 0.698 288 A CB 1.448 20.449 19.000 0.002 0.000 1.289 288 A HN 0.880 nan 8.150 nan 0.000 0.404 289 D N 0.626 120.441 120.400 -0.977 0.000 2.347 289 D HA 0.053 4.694 4.640 0.002 0.000 0.213 289 D C 0.338 176.296 176.300 -0.570 0.000 0.985 289 D CA 0.848 54.046 54.000 -1.336 0.000 0.879 289 D CB 0.018 39.968 40.800 -1.416 0.000 0.919 289 D HN 0.670 nan 8.370 nan 0.000 0.526 290 K N -1.646 118.565 120.400 -0.315 0.000 2.575 290 K HA 0.288 4.609 4.320 0.002 0.000 0.279 290 K C -1.544 175.047 176.600 -0.014 0.000 0.969 290 K CA -0.993 55.214 56.287 -0.134 0.000 0.868 290 K CB 0.525 32.947 32.500 -0.129 0.000 1.457 290 K HN -0.145 nan 8.250 nan 0.000 0.426 291 F N 2.366 122.280 119.950 -0.059 0.000 2.652 291 F HA 0.235 4.769 4.527 0.011 0.000 0.352 291 F C -0.840 175.002 175.800 0.070 0.000 1.259 291 F CA 0.476 58.516 58.000 0.067 0.000 1.249 291 F CB -0.007 39.053 39.000 0.100 0.000 1.628 291 F HN 0.737 nan 8.300 nan 0.000 0.654 292 D N 1.594 121.751 120.400 -0.404 0.000 2.736 292 D HA 0.066 4.707 4.640 0.002 0.000 0.223 292 D C 0.590 176.228 176.300 -1.103 0.000 1.231 292 D CA -0.485 53.023 54.000 -0.819 0.000 0.818 292 D CB 1.425 41.985 40.800 -0.400 0.000 1.587 292 D HN 0.360 nan 8.370 nan 0.000 0.463 293 E N 1.772 120.926 120.200 -1.745 0.000 2.219 293 E HA -0.246 4.105 4.350 0.002 0.000 0.198 293 E C 0.868 177.185 176.600 -0.471 0.000 0.998 293 E CA 1.794 57.414 56.400 -1.298 0.000 0.818 293 E CB -0.115 28.825 29.700 -1.266 0.000 0.741 293 E HN 0.482 nan 8.360 nan 0.000 0.477 294 N N -0.372 118.108 118.700 -0.368 0.000 2.204 294 N HA 0.438 5.179 4.740 0.002 0.000 0.219 294 N C 0.239 175.680 175.510 -0.114 0.000 1.151 294 N CA 0.417 53.350 53.050 -0.195 0.000 0.867 294 N CB 0.392 38.774 38.487 -0.174 0.000 1.043 294 N HN 0.314 nan 8.380 nan 0.000 0.516 295 A N 0.564 123.334 122.820 -0.083 0.000 2.455 295 A HA 0.433 4.754 4.320 0.002 0.000 0.244 295 A C 0.810 178.404 177.584 0.017 0.000 1.099 295 A CA -0.047 51.962 52.037 -0.046 0.000 0.786 295 A CB 0.054 19.034 19.000 -0.033 0.000 1.051 295 A HN 0.472 nan 8.150 nan 0.000 0.508 296 K N 0.370 120.751 120.400 -0.031 0.000 2.237 296 K HA 0.468 4.789 4.320 0.002 0.000 0.270 296 K C 0.113 176.835 176.600 0.203 0.000 1.015 296 K CA -0.176 56.151 56.287 0.066 0.000 0.949 296 K CB 1.052 33.595 32.500 0.070 0.000 0.976 296 K HN 0.776 nan 8.250 nan 0.000 0.472 297 T N 0.645 115.372 114.554 0.289 0.000 2.895 297 T HA 0.690 5.042 4.350 0.002 0.000 0.283 297 T C 0.406 175.372 174.700 0.445 0.000 1.014 297 T CA -0.400 61.935 62.100 0.391 0.000 1.037 297 T CB 1.822 70.832 68.868 0.237 0.000 1.006 297 T HN 0.796 nan 8.240 nan 0.000 0.468 298 G N -0.062 109.012 108.800 0.457 0.000 2.866 298 G HA2 0.733 4.695 3.960 0.002 0.000 0.289 298 G HA3 0.733 4.695 3.960 0.002 0.000 0.289 298 G C -1.631 173.371 174.900 0.170 0.000 1.396 298 G CA -0.590 44.624 45.100 0.190 0.000 0.848 298 G HN 0.916 nan 8.290 nan 0.000 0.515 299 Q N -1.955 117.887 119.800 0.070 0.000 2.421 299 Q HA 0.972 5.313 4.340 0.002 0.000 0.280 299 Q C -0.658 175.394 176.000 0.087 0.000 1.085 299 Q CA -0.455 55.414 55.803 0.110 0.000 0.807 299 Q CB 2.079 30.862 28.738 0.075 0.000 1.405 299 Q HN 2.546 nan 8.270 nan 0.000 0.419 300 A N 0.401 123.326 122.820 0.174 0.000 2.612 300 A HA 0.980 5.302 4.320 0.002 0.000 0.293 300 A C -0.055 177.710 177.584 0.303 0.000 1.075 300 A CA 0.041 52.193 52.037 0.192 0.000 0.680 300 A CB 1.317 20.426 19.000 0.182 0.000 1.279 300 A HN 1.983 nan 8.150 nan 0.000 0.411 301 T N -2.186 112.518 114.554 0.249 0.000 2.858 301 T HA 0.583 4.934 4.350 0.002 0.000 0.285 301 T C 1.166 176.071 174.700 0.341 0.000 1.052 301 T CA 0.124 62.363 62.100 0.233 0.000 1.009 301 T CB 0.620 69.539 68.868 0.085 0.000 1.241 301 T HN 1.795 nan 8.240 nan 0.000 0.542 302 V N -0.815 119.281 119.914 0.303 0.000 2.515 302 V HA 0.114 4.235 4.120 0.002 0.000 0.250 302 V C 2.841 179.029 176.094 0.156 0.000 1.058 302 V CA 1.666 64.139 62.300 0.288 0.000 1.064 302 V CB -1.971 29.980 31.823 0.212 0.000 0.675 302 V HN 1.026 nan 8.190 nan 0.000 0.461 303 A N 1.617 124.501 122.820 0.107 0.000 1.897 303 A HA -0.105 4.216 4.320 0.002 0.000 0.215 303 A C 2.567 180.183 177.584 0.054 0.000 1.181 303 A CA 2.167 54.243 52.037 0.065 0.000 0.620 303 A CB -0.886 18.139 19.000 0.042 0.000 0.821 303 A HN 0.861 nan 8.150 nan 0.000 0.443 304 S N -1.249 114.488 115.700 0.061 0.000 2.436 304 S HA 0.376 4.847 4.470 0.002 0.000 0.228 304 S C 1.262 175.879 174.600 0.030 0.000 1.014 304 S CA 1.128 59.349 58.200 0.036 0.000 0.950 304 S CB -0.915 62.303 63.200 0.030 0.000 0.784 304 S HN 2.131 nan 8.310 nan 0.000 0.504 305 G N 0.581 109.417 108.800 0.059 0.000 2.829 305 G HA2 -0.136 3.826 3.960 0.002 0.000 0.628 305 G HA3 -0.136 3.826 3.960 0.002 0.000 0.628 305 G C -0.723 174.180 174.900 0.004 0.000 1.412 305 G CA -0.330 44.788 45.100 0.031 0.000 0.864 305 G HN 0.596 nan 8.290 nan 0.000 0.544 306 I N 2.559 123.107 120.570 -0.036 0.000 2.354 306 I HA 0.335 4.506 4.170 0.002 0.000 0.292 306 I C -1.567 174.520 176.117 -0.050 0.000 0.989 306 I CA -2.096 59.171 61.300 -0.054 0.000 1.188 306 I CB 2.074 40.011 38.000 -0.106 0.000 1.342 306 I HN 0.375 nan 8.210 nan 0.000 0.457 307 P HA 0.005 nan 4.420 nan 0.000 0.266 307 P C -0.431 176.912 177.300 0.070 0.000 1.193 307 P CA -0.270 62.780 63.100 -0.083 0.000 0.770 307 P CB 0.494 31.994 31.700 -0.333 0.000 0.836 308 A N 1.991 124.854 122.820 0.071 0.000 2.498 308 A HA 0.420 4.741 4.320 0.002 0.000 0.239 308 A C 1.531 179.240 177.584 0.209 0.000 1.068 308 A CA 0.642 52.734 52.037 0.093 0.000 0.766 308 A CB -1.233 17.799 19.000 0.053 0.000 1.003 308 A HN 0.925 nan 8.150 nan 0.000 0.497 309 G N -0.017 108.867 108.800 0.140 0.000 2.179 309 G HA2 -0.249 3.712 3.960 0.002 0.000 0.260 309 G HA3 -0.249 3.712 3.960 0.002 0.000 0.260 309 G C -0.197 174.737 174.900 0.058 0.000 0.977 309 G CA 0.605 45.767 45.100 0.102 0.000 0.641 309 G HN 0.813 nan 8.290 nan 0.000 0.533 310 W N 0.517 121.791 121.300 -0.044 0.000 2.706 310 W HA 0.823 5.484 4.660 0.001 0.000 0.346 310 W C 0.510 176.968 176.519 -0.102 0.000 1.071 310 W CA -0.873 56.446 57.345 -0.044 0.000 1.206 310 W CB 1.156 30.600 29.460 -0.026 0.000 1.413 310 W HN 0.287 nan 8.180 nan 0.000 0.542 311 M N 1.372 121.027 119.600 0.092 0.000 2.501 311 M HA 0.791 5.272 4.480 0.002 0.000 0.293 311 M C -0.084 176.162 176.300 -0.090 0.000 1.192 311 M CA -0.935 54.308 55.300 -0.096 0.000 0.886 311 M CB 1.867 34.402 32.600 -0.108 0.000 1.710 311 M HN 0.517 nan 8.290 nan 0.000 0.457 312 G N 2.442 111.032 108.800 -0.350 0.000 2.349 312 G HA2 0.519 4.480 3.960 0.002 0.000 0.281 312 G HA3 0.519 4.480 3.960 0.002 0.000 0.281 312 G C 0.048 175.065 174.900 0.196 0.000 1.182 312 G CA -0.651 44.433 45.100 -0.026 0.000 0.899 312 G HN 0.839 nan 8.290 nan 0.000 0.455 313 L N 1.287 122.642 121.223 0.219 0.000 2.701 313 L HA 0.338 4.679 4.340 0.002 0.000 0.238 313 L C 0.208 177.275 176.870 0.329 0.000 1.106 313 L CA 0.126 55.046 54.840 0.133 0.000 0.898 313 L CB 0.518 42.296 42.059 -0.468 0.000 1.188 313 L HN 0.434 nan 8.230 nan 0.000 0.508 314 D N -1.046 119.625 120.400 0.453 0.000 2.623 314 D HA 0.222 4.863 4.640 0.002 0.000 0.241 314 D C -0.907 175.643 176.300 0.417 0.000 1.241 314 D CA -0.515 53.750 54.000 0.441 0.000 0.788 314 D CB 1.816 42.895 40.800 0.465 0.000 1.413 314 D HN 0.039 nan 8.370 nan 0.000 0.429 315 C N 0.710 120.185 119.300 0.291 0.000 2.520 315 C HA 0.994 5.455 4.460 0.002 0.000 0.376 315 C C 1.178 176.193 174.990 0.041 0.000 1.268 315 C CA -0.149 58.931 59.018 0.104 0.000 2.414 315 C CB 0.171 27.905 27.740 -0.010 0.000 2.521 315 C HN 0.494 nan 8.230 nan 0.000 0.618 316 G N 1.096 109.833 108.800 -0.105 0.000 2.537 316 G HA2 0.583 4.544 3.960 0.002 0.000 0.297 316 G HA3 0.583 4.544 3.960 0.002 0.000 0.297 316 G C -1.381 173.454 174.900 -0.109 0.000 1.310 316 G CA -0.704 44.358 45.100 -0.064 0.000 1.027 316 G HN 0.592 nan 8.290 nan 0.000 0.505 317 P HA -0.097 nan 4.420 nan 0.000 0.216 317 P C 1.175 178.398 177.300 -0.128 0.000 1.150 317 P CA 1.067 64.118 63.100 -0.082 0.000 0.837 317 P CB 0.393 32.064 31.700 -0.050 0.000 0.786 318 E N 0.040 120.150 120.200 -0.150 0.000 2.106 318 E HA -0.082 4.269 4.350 0.002 0.000 0.192 318 E C 2.258 178.701 176.600 -0.262 0.000 0.984 318 E CA 1.144 57.441 56.400 -0.171 0.000 0.806 318 E CB -0.902 28.704 29.700 -0.155 0.000 0.750 318 E HN 0.137 nan 8.360 nan 0.000 0.458 319 S N -0.356 115.121 115.700 -0.372 0.000 2.368 319 S HA -0.093 4.378 4.470 0.002 0.000 0.224 319 S C 2.075 176.231 174.600 -0.739 0.000 1.029 319 S CA 1.045 58.862 58.200 -0.638 0.000 0.988 319 S CB -0.245 62.509 63.200 -0.744 0.000 0.838 319 S HN 0.179 nan 8.310 nan 0.000 0.462 320 S N 0.936 116.385 115.700 -0.418 0.000 2.383 320 S HA -0.126 4.345 4.470 0.002 0.000 0.229 320 S C 2.066 176.588 174.600 -0.131 0.000 1.030 320 S CA 1.156 59.233 58.200 -0.205 0.000 1.002 320 S CB -0.209 62.937 63.200 -0.090 0.000 0.829 320 S HN 0.489 nan 8.310 nan 0.000 0.467 321 K N 1.298 121.609 120.400 -0.148 0.000 2.025 321 K HA 0.026 4.347 4.320 0.002 0.000 0.207 321 K C 1.976 178.524 176.600 -0.087 0.000 1.049 321 K CA 1.231 57.460 56.287 -0.096 0.000 0.933 321 K CB -0.424 32.020 32.500 -0.092 0.000 0.714 321 K HN 0.488 nan 8.250 nan 0.000 0.438 322 K N -1.034 119.280 120.400 -0.143 0.000 2.057 322 K HA -0.102 4.220 4.320 0.002 0.000 0.207 322 K C 2.247 178.863 176.600 0.027 0.000 1.049 322 K CA 1.781 58.013 56.287 -0.091 0.000 0.931 322 K CB -0.347 32.064 32.500 -0.149 0.000 0.714 322 K HN 0.278 nan 8.250 nan 0.000 0.440 323 Y N 1.376 121.609 120.300 -0.112 0.000 2.181 323 Y HA -0.198 4.354 4.550 0.002 0.000 0.288 323 Y C 2.855 178.676 175.900 -0.132 0.000 1.146 323 Y CA 1.181 59.198 58.100 -0.139 0.000 1.164 323 Y CB -1.120 37.245 38.460 -0.158 0.000 0.982 323 Y HN 0.159 nan 8.280 nan 0.000 0.515 324 S N -0.567 115.169 115.700 0.060 0.000 2.423 324 S HA -0.159 4.312 4.470 0.002 0.000 0.231 324 S C 1.777 176.369 174.600 -0.013 0.000 1.014 324 S CA 1.229 59.428 58.200 -0.001 0.000 0.965 324 S CB -0.360 62.833 63.200 -0.012 0.000 0.785 324 S HN 0.509 nan 8.310 nan 0.000 0.495 325 E N 1.265 121.460 120.200 -0.009 0.000 2.107 325 E HA 0.099 4.451 4.350 0.002 0.000 0.191 325 E C 2.324 178.914 176.600 -0.017 0.000 0.982 325 E CA 0.878 57.269 56.400 -0.015 0.000 0.809 325 E CB -0.338 29.351 29.700 -0.019 0.000 0.756 325 E HN 0.719 nan 8.360 nan 0.000 0.459 326 A N 0.421 123.232 122.820 -0.016 0.000 1.930 326 A HA -0.119 4.203 4.320 0.002 0.000 0.217 326 A C 2.375 179.931 177.584 -0.047 0.000 1.175 326 A CA 0.955 52.972 52.037 -0.034 0.000 0.627 326 A CB -0.441 18.531 19.000 -0.047 0.000 0.815 326 A HN 0.132 nan 8.150 nan 0.000 0.443 327 V N -0.081 119.798 119.914 -0.058 0.000 2.427 327 V HA -0.223 3.898 4.120 0.002 0.000 0.248 327 V C 3.028 179.104 176.094 -0.031 0.000 1.051 327 V CA 1.737 64.001 62.300 -0.061 0.000 1.048 327 V CB -1.180 30.595 31.823 -0.080 0.000 0.666 327 V HN 0.600 nan 8.190 nan 0.000 0.456 328 A N 0.321 123.127 122.820 -0.024 0.000 1.940 328 A HA -0.234 4.087 4.320 0.002 0.000 0.219 328 A C 2.351 179.930 177.584 -0.010 0.000 1.176 328 A CA 1.851 53.879 52.037 -0.015 0.000 0.631 328 A CB -0.440 18.551 19.000 -0.015 0.000 0.814 328 A HN 0.561 nan 8.150 nan 0.000 0.446 329 R N -0.461 120.033 120.500 -0.010 0.000 2.200 329 R HA 0.249 4.590 4.340 0.002 0.000 0.208 329 R C 0.965 177.268 176.300 0.005 0.000 1.033 329 R CA 0.386 56.484 56.100 -0.004 0.000 1.000 329 R CB -0.313 29.984 30.300 -0.005 0.000 0.906 329 R HN 0.456 nan 8.270 nan 0.000 0.462 330 A N 1.401 124.226 122.820 0.007 0.000 2.371 330 A HA 0.157 4.478 4.320 0.002 0.000 0.257 330 A C 0.432 178.033 177.584 0.028 0.000 1.089 330 A CA -0.125 51.929 52.037 0.028 0.000 0.794 330 A CB 0.605 19.627 19.000 0.036 0.000 1.029 330 A HN 0.157 nan 8.150 nan 0.000 0.488 331 K N -0.487 119.936 120.400 0.039 0.000 2.373 331 K HA 0.146 4.467 4.320 0.002 0.000 0.200 331 K C 0.191 176.802 176.600 0.018 0.000 1.054 331 K CA 0.322 56.620 56.287 0.020 0.000 1.065 331 K CB 0.638 33.142 32.500 0.007 0.000 0.886 331 K HN 0.783 nan 8.250 nan 0.000 0.546 332 Q N 0.954 120.788 119.800 0.057 0.000 2.320 332 Q HA 0.434 4.775 4.340 0.002 0.000 0.272 332 Q C -1.853 174.281 176.000 0.224 0.000 1.023 332 Q CA -0.478 55.359 55.803 0.056 0.000 0.855 332 Q CB 1.771 30.431 28.738 -0.130 0.000 1.367 332 Q HN 0.031 nan 8.270 nan 0.000 0.406 333 I N 2.784 123.472 120.570 0.196 0.000 2.619 333 I HA 0.493 4.665 4.170 0.002 0.000 0.292 333 I C -1.030 175.246 176.117 0.265 0.000 1.100 333 I CA -1.061 60.376 61.300 0.229 0.000 1.043 333 I CB 2.409 40.467 38.000 0.096 0.000 1.239 333 I HN 0.342 nan 8.210 nan 0.000 0.420 334 V N 4.936 125.030 119.914 0.300 0.000 2.444 334 V HA 0.389 4.511 4.120 0.002 0.000 0.294 334 V C -1.426 174.817 176.094 0.249 0.000 1.022 334 V CA -0.382 62.084 62.300 0.277 0.000 0.850 334 V CB 2.088 34.118 31.823 0.345 0.000 0.992 334 V HN 0.632 nan 8.190 nan 0.000 0.426 335 W N 6.627 127.945 121.300 0.030 0.000 2.475 335 W HA 0.492 5.151 4.660 -0.001 0.000 0.320 335 W C -0.645 175.876 176.519 0.002 0.000 1.022 335 W CA -1.331 56.008 57.345 -0.010 0.000 1.240 335 W CB 1.273 30.715 29.460 -0.030 0.000 1.328 335 W HN 0.558 nan 8.180 nan 0.000 0.439 336 N N 4.545 123.472 118.700 0.379 0.000 2.573 336 N HA 0.495 5.236 4.740 0.002 0.000 0.262 336 N C -0.431 175.160 175.510 0.135 0.000 1.029 336 N CA 0.324 53.460 53.050 0.142 0.000 0.882 336 N CB 1.168 39.733 38.487 0.129 0.000 1.204 336 N HN 0.746 nan 8.380 nan 0.000 0.519 337 G N 3.497 112.278 108.800 -0.031 0.000 2.911 337 G HA2 -0.132 3.829 3.960 0.002 0.000 0.686 337 G HA3 -0.132 3.829 3.960 0.002 0.000 0.686 337 G C -3.297 171.669 174.900 0.109 0.000 1.136 337 G CA -1.035 44.076 45.100 0.019 0.000 0.764 337 G HN 0.392 nan 8.290 nan 0.000 0.626 338 P HA 0.364 nan 4.420 nan 0.000 0.274 338 P C 1.180 178.658 177.300 0.297 0.000 1.237 338 P CA 0.275 63.468 63.100 0.156 0.000 0.793 338 P CB 1.285 33.016 31.700 0.052 0.000 0.977 339 V N -1.743 118.385 119.914 0.356 0.000 3.646 339 V HA 0.489 4.610 4.120 0.002 0.000 0.277 339 V C 0.736 177.021 176.094 0.319 0.000 1.274 339 V CA 0.720 63.196 62.300 0.292 0.000 1.164 339 V CB -0.844 31.140 31.823 0.268 0.000 0.926 339 V HN 0.767 nan 8.190 nan 0.000 0.442 340 G N -0.933 108.077 108.800 0.350 0.000 2.488 340 G HA2 0.444 4.406 3.960 0.002 0.000 0.301 340 G HA3 0.444 4.406 3.960 0.002 0.000 0.301 340 G C -1.131 173.990 174.900 0.368 0.000 1.339 340 G CA -0.207 45.111 45.100 0.363 0.000 0.803 340 G HN 0.150 nan 8.290 nan 0.000 0.482 341 V N 2.328 122.423 119.914 0.301 0.000 2.157 341 V HA 0.120 4.241 4.120 0.002 0.000 0.241 341 V C 1.427 177.611 176.094 0.149 0.000 1.349 341 V CA 0.362 62.730 62.300 0.113 0.000 1.319 341 V CB -1.497 30.265 31.823 -0.100 0.000 1.421 341 V HN 0.647 nan 8.190 nan 0.000 0.501 342 F N 1.073 121.096 119.950 0.123 0.000 2.583 342 F HA -0.021 4.501 4.527 -0.008 0.000 0.297 342 F C 1.533 177.400 175.800 0.111 0.000 1.131 342 F CA 0.764 58.882 58.000 0.196 0.000 1.467 342 F CB -0.276 38.868 39.000 0.240 0.000 1.097 342 F HN 0.360 nan 8.300 nan 0.000 0.586 343 E N -0.355 119.355 120.200 -0.817 0.000 2.274 343 E HA -0.060 4.291 4.350 0.002 0.000 0.194 343 E C -0.150 176.359 176.600 -0.152 0.000 0.996 343 E CA 0.693 56.658 56.400 -0.723 0.000 0.840 343 E CB -0.045 29.106 29.700 -0.914 0.000 0.772 343 E HN 0.373 nan 8.360 nan 0.000 0.491 344 W N 0.474 121.771 121.300 -0.005 0.000 2.471 344 W HA 0.274 4.942 4.660 0.013 0.000 0.318 344 W C 1.063 177.628 176.519 0.077 0.000 1.034 344 W CA -1.500 55.879 57.345 0.057 0.000 1.224 344 W CB 1.163 30.715 29.460 0.154 0.000 1.335 344 W HN -0.065 nan 8.180 nan 0.000 0.452 345 E N 3.121 123.464 120.200 0.238 0.000 2.130 345 E HA -0.219 4.133 4.350 0.002 0.000 0.196 345 E C 2.090 178.698 176.600 0.013 0.000 0.998 345 E CA 2.384 58.868 56.400 0.139 0.000 0.806 345 E CB 0.050 29.806 29.700 0.092 0.000 0.738 345 E HN 0.454 nan 8.360 nan 0.000 0.459 346 A N -0.821 121.889 122.820 -0.183 0.000 2.019 346 A HA -0.100 4.221 4.320 0.002 0.000 0.219 346 A C 1.258 178.487 177.584 -0.591 0.000 1.164 346 A CA 1.241 52.965 52.037 -0.521 0.000 0.644 346 A CB -0.455 17.980 19.000 -0.942 0.000 0.805 346 A HN 0.332 nan 8.150 nan 0.000 0.449 347 F N -2.135 117.958 119.950 0.238 0.000 2.805 347 F HA 0.517 5.047 4.527 0.006 0.000 0.317 347 F C 1.429 177.382 175.800 0.256 0.000 1.146 347 F CA 0.284 58.432 58.000 0.247 0.000 1.265 347 F CB 0.490 39.658 39.000 0.280 0.000 0.992 347 F HN 0.157 nan 8.300 nan 0.000 0.511 348 A N -0.759 122.258 122.820 0.327 0.000 2.382 348 A HA 0.125 4.446 4.320 0.002 0.000 0.228 348 A C 1.926 179.649 177.584 0.232 0.000 1.217 348 A CA 0.077 52.335 52.037 0.369 0.000 0.923 348 A CB 0.088 19.348 19.000 0.434 0.000 0.979 348 A HN 0.114 nan 8.150 nan 0.000 0.515 349 Q N 0.181 120.072 119.800 0.152 0.000 2.124 349 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 349 Q C 2.009 178.054 176.000 0.074 0.000 0.977 349 Q CA 1.697 57.537 55.803 0.062 0.000 0.850 349 Q CB -0.972 27.795 28.738 0.047 0.000 0.901 349 Q HN 0.594 nan 8.270 nan 0.000 0.429 350 G N 0.193 109.087 108.800 0.157 0.000 2.418 350 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 350 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 350 G C 1.435 176.451 174.900 0.192 0.000 1.158 350 G CA 1.355 46.558 45.100 0.171 0.000 0.771 350 G HN 0.357 nan 8.290 nan 0.000 0.545 351 T N 0.683 115.385 114.554 0.248 0.000 2.812 351 T HA -0.004 4.347 4.350 0.002 0.000 0.264 351 T C 2.329 177.106 174.700 0.128 0.000 1.042 351 T CA 1.089 63.388 62.100 0.332 0.000 1.140 351 T CB -0.079 69.075 68.868 0.476 0.000 0.870 351 T HN 0.227 nan 8.240 nan 0.000 0.445 352 K N 1.265 121.543 120.400 -0.203 0.000 2.026 352 K HA 0.016 4.337 4.320 0.002 0.000 0.208 352 K C 2.709 179.149 176.600 -0.268 0.000 1.048 352 K CA 1.257 57.166 56.287 -0.629 0.000 0.929 352 K CB -0.371 31.718 32.500 -0.685 0.000 0.713 352 K HN 0.294 nan 8.250 nan 0.000 0.439 353 A N 1.502 124.252 122.820 -0.116 0.000 1.908 353 A HA -0.171 4.150 4.320 0.002 0.000 0.218 353 A C 2.092 179.664 177.584 -0.019 0.000 1.181 353 A CA 1.210 53.213 52.037 -0.056 0.000 0.627 353 A CB -0.477 18.511 19.000 -0.020 0.000 0.818 353 A HN 0.205 nan 8.150 nan 0.000 0.445 354 L N -1.442 119.792 121.223 0.019 0.000 2.093 354 L HA -0.074 4.267 4.340 0.002 0.000 0.208 354 L C 2.371 179.262 176.870 0.034 0.000 1.085 354 L CA 2.394 57.209 54.840 -0.043 0.000 0.755 354 L CB -0.602 41.346 42.059 -0.187 0.000 0.904 354 L HN 0.439 nan 8.230 nan 0.000 0.435 355 M N -0.391 119.342 119.600 0.222 0.000 2.086 355 M HA -0.195 4.286 4.480 0.002 0.000 0.261 355 M C 1.755 178.133 176.300 0.130 0.000 1.067 355 M CA 1.708 57.200 55.300 0.320 0.000 1.116 355 M CB -0.759 32.010 32.600 0.282 0.000 1.348 355 M HN 0.241 nan 8.290 nan 0.000 0.407 356 D N -0.013 120.402 120.400 0.026 0.000 2.104 356 D HA -0.170 4.471 4.640 0.002 0.000 0.194 356 D C 1.990 178.297 176.300 0.012 0.000 0.994 356 D CA 1.334 55.336 54.000 0.003 0.000 0.830 356 D CB -0.274 40.504 40.800 -0.037 0.000 0.959 356 D HN 0.392 nan 8.370 nan 0.000 0.452 357 E N 0.250 120.450 120.200 0.000 0.000 2.077 357 E HA -0.084 4.267 4.350 0.002 0.000 0.193 357 E C 2.439 179.038 176.600 -0.002 0.000 0.989 357 E CA 0.286 56.679 56.400 -0.012 0.000 0.800 357 E CB -0.391 29.288 29.700 -0.035 0.000 0.746 357 E HN 0.168 nan 8.360 nan 0.000 0.452 358 V N 0.887 120.811 119.914 0.016 0.000 2.427 358 V HA -0.183 3.938 4.120 0.002 0.000 0.248 358 V C 2.520 178.650 176.094 0.060 0.000 1.051 358 V CA 1.093 63.419 62.300 0.044 0.000 1.048 358 V CB -0.426 31.471 31.823 0.123 0.000 0.666 358 V HN 0.057 nan 8.190 nan 0.000 0.456 359 V N -0.477 119.477 119.914 0.068 0.000 2.358 359 V HA -0.250 3.871 4.120 0.002 0.000 0.246 359 V C 2.462 178.575 176.094 0.031 0.000 1.047 359 V CA 1.967 64.299 62.300 0.053 0.000 1.035 359 V CB -0.564 31.293 31.823 0.057 0.000 0.658 359 V HN 0.499 nan 8.190 nan 0.000 0.452 360 K N -0.183 120.230 120.400 0.022 0.000 2.057 360 K HA -0.164 4.157 4.320 0.002 0.000 0.207 360 K C 2.284 178.889 176.600 0.010 0.000 1.049 360 K CA 1.482 57.776 56.287 0.011 0.000 0.931 360 K CB -0.368 32.134 32.500 0.004 0.000 0.714 360 K HN 0.471 nan 8.250 nan 0.000 0.440 361 A N 0.663 123.489 122.820 0.010 0.000 1.908 361 A HA -0.167 4.154 4.320 0.002 0.000 0.218 361 A C 2.162 179.753 177.584 0.013 0.000 1.181 361 A CA 2.165 54.207 52.037 0.008 0.000 0.627 361 A CB -0.969 18.035 19.000 0.006 0.000 0.818 361 A HN 0.306 nan 8.150 nan 0.000 0.445 362 T N 0.248 114.813 114.554 0.019 0.000 2.759 362 T HA -0.126 4.225 4.350 0.002 0.000 0.269 362 T C 2.162 176.870 174.700 0.014 0.000 1.042 362 T CA 1.699 63.810 62.100 0.018 0.000 1.140 362 T CB -0.351 68.529 68.868 0.020 0.000 0.864 362 T HN 0.492 nan 8.240 nan 0.000 0.455 363 S N 1.585 117.292 115.700 0.012 0.000 2.419 363 S HA -0.120 4.351 4.470 0.002 0.000 0.233 363 S C 1.856 176.460 174.600 0.006 0.000 1.016 363 S CA 1.081 59.286 58.200 0.009 0.000 0.974 363 S CB -0.166 63.039 63.200 0.008 0.000 0.786 363 S HN 0.675 nan 8.310 nan 0.000 0.492 364 R N 0.563 121.066 120.500 0.006 0.000 2.388 364 R HA 0.479 4.820 4.340 0.002 0.000 0.247 364 R C 1.087 177.389 176.300 0.003 0.000 0.931 364 R CA 0.625 56.727 56.100 0.003 0.000 1.082 364 R CB -0.416 29.886 30.300 0.002 0.000 1.135 364 R HN 0.194 nan 8.270 nan 0.000 0.525 365 G N -0.496 108.308 108.800 0.006 0.000 2.184 365 G HA2 -0.277 3.685 3.960 0.002 0.000 0.206 365 G HA3 -0.277 3.685 3.960 0.002 0.000 0.206 365 G C 0.103 175.008 174.900 0.008 0.000 0.995 365 G CA -0.233 44.870 45.100 0.006 0.000 0.651 365 G HN 0.446 nan 8.290 nan 0.000 0.511 366 C N 2.415 121.722 119.300 0.012 0.000 2.637 366 C HA 0.570 5.031 4.460 0.002 0.000 0.418 366 C C 1.057 176.061 174.990 0.023 0.000 1.319 366 C CA -0.865 58.162 59.018 0.016 0.000 1.949 366 C CB -0.700 27.051 27.740 0.019 0.000 2.639 366 C HN 0.357 nan 8.230 nan 0.000 0.594 367 I N 6.710 127.293 120.570 0.023 0.000 2.308 367 I HA 0.207 4.379 4.170 0.002 0.000 0.293 367 I C 0.867 177.007 176.117 0.039 0.000 1.078 367 I CA 0.496 61.821 61.300 0.041 0.000 1.292 367 I CB 0.218 38.237 38.000 0.031 0.000 1.423 367 I HN 0.794 nan 8.210 nan 0.000 0.493 368 T N 5.176 119.746 114.554 0.026 0.000 2.758 368 T HA 0.755 5.107 4.350 0.002 0.000 0.285 368 T C -0.294 174.393 174.700 -0.022 0.000 0.981 368 T CA -0.596 61.524 62.100 0.033 0.000 0.965 368 T CB 1.325 70.223 68.868 0.049 0.000 0.927 368 T HN 0.271 nan 8.240 nan 0.000 0.448 369 I N 4.287 124.864 120.570 0.012 0.000 2.389 369 I HA 0.396 4.567 4.170 0.002 0.000 0.288 369 I C -0.483 175.648 176.117 0.023 0.000 0.999 369 I CA -1.105 60.164 61.300 -0.052 0.000 1.129 369 I CB 1.578 39.512 38.000 -0.110 0.000 1.288 369 I HN 0.502 nan 8.210 nan 0.000 0.444 370 I N 5.265 125.807 120.570 -0.047 0.000 2.354 370 I HA 0.381 4.552 4.170 0.002 0.000 0.292 370 I C 0.948 177.041 176.117 -0.041 0.000 0.989 370 I CA -0.284 60.984 61.300 -0.053 0.000 1.188 370 I CB 1.033 38.936 38.000 -0.162 0.000 1.342 370 I HN 0.595 nan 8.210 nan 0.000 0.457 371 G N 4.046 112.862 108.800 0.026 0.000 2.667 371 G HA2 0.408 4.369 3.960 0.002 0.000 0.250 371 G HA3 0.408 4.369 3.960 0.002 0.000 0.250 371 G C 0.481 175.387 174.900 0.010 0.000 1.212 371 G CA -0.193 44.976 45.100 0.115 0.000 0.874 371 G HN 0.781 nan 8.290 nan 0.000 0.561 372 G N -1.514 107.329 108.800 0.071 0.000 2.611 372 G HA2 0.597 4.559 3.960 0.002 0.000 0.273 372 G HA3 0.597 4.559 3.960 0.002 0.000 0.273 372 G C 0.842 175.722 174.900 -0.033 0.000 1.305 372 G CA 0.589 45.699 45.100 0.017 0.000 1.010 372 G HN 2.028 nan 8.290 nan 0.000 0.509 373 G N -0.715 108.065 108.800 -0.033 0.000 2.512 373 G HA2 -0.255 3.706 3.960 0.002 0.000 0.240 373 G HA3 -0.255 3.706 3.960 0.002 0.000 0.240 373 G C 0.794 175.652 174.900 -0.069 0.000 1.246 373 G CA 0.597 45.678 45.100 -0.032 0.000 0.919 373 G HN 0.598 nan 8.290 nan 0.000 0.577 374 D N -0.301 120.074 120.400 -0.042 0.000 2.127 374 D HA -0.208 4.433 4.640 0.002 0.000 0.190 374 D C 2.390 178.446 176.300 -0.407 0.000 1.000 374 D CA 2.690 56.663 54.000 -0.044 0.000 0.839 374 D CB -0.779 40.086 40.800 0.107 0.000 0.955 374 D HN 0.611 nan 8.370 nan 0.000 0.446 375 T N 0.450 114.719 114.554 -0.476 0.000 2.737 375 T HA -0.188 4.163 4.350 0.002 0.000 0.269 375 T C 1.941 176.307 174.700 -0.556 0.000 1.040 375 T CA 2.184 63.871 62.100 -0.687 0.000 1.142 375 T CB -0.269 68.170 68.868 -0.714 0.000 0.861 375 T HN 0.203 nan 8.240 nan 0.000 0.456 376 A N 0.172 122.780 122.820 -0.352 0.000 1.972 376 A HA -0.034 4.287 4.320 0.002 0.000 0.219 376 A C 2.589 180.014 177.584 -0.264 0.000 1.169 376 A CA 2.231 54.108 52.037 -0.267 0.000 0.635 376 A CB -1.134 17.769 19.000 -0.162 0.000 0.810 376 A HN 0.587 nan 8.150 nan 0.000 0.446 377 T N -0.688 113.716 114.554 -0.250 0.000 2.867 377 T HA -0.163 4.188 4.350 0.002 0.000 0.268 377 T C 1.857 176.343 174.700 -0.357 0.000 1.057 377 T CA 1.429 63.409 62.100 -0.199 0.000 1.136 377 T CB -0.692 68.154 68.868 -0.037 0.000 0.874 377 T HN 0.603 nan 8.240 nan 0.000 0.466 378 C N 0.943 119.891 119.300 -0.587 0.000 2.413 378 C HA -0.103 4.358 4.460 0.002 0.000 0.277 378 C C 3.059 177.556 174.990 -0.820 0.000 1.265 378 C CA -0.091 58.340 59.018 -0.978 0.000 1.752 378 C CB -1.481 25.701 27.740 -0.929 0.000 1.998 378 C HN 0.634 nan 8.230 nan 0.000 0.489 379 C N 0.822 119.870 119.300 -0.420 0.000 2.432 379 C HA 0.013 4.474 4.460 0.002 0.000 0.280 379 C C 3.049 177.929 174.990 -0.182 0.000 1.353 379 C CA 1.114 60.011 59.018 -0.200 0.000 1.766 379 C CB -1.524 26.116 27.740 -0.166 0.000 1.924 379 C HN 0.721 nan 8.230 nan 0.000 0.509 380 A N 0.879 123.556 122.820 -0.237 0.000 1.930 380 A HA -0.095 4.226 4.320 0.002 0.000 0.215 380 A C 2.259 179.728 177.584 -0.191 0.000 1.176 380 A CA 1.592 53.528 52.037 -0.168 0.000 0.632 380 A CB -0.369 18.546 19.000 -0.142 0.000 0.819 380 A HN 0.531 nan 8.150 nan 0.000 0.445 381 K N -0.962 119.220 120.400 -0.363 0.000 2.002 381 K HA -0.140 4.181 4.320 0.002 0.000 0.209 381 K C 1.469 177.923 176.600 -0.243 0.000 1.048 381 K CA 1.306 57.350 56.287 -0.406 0.000 0.930 381 K CB -0.831 31.223 32.500 -0.743 0.000 0.714 381 K HN 0.906 nan 8.250 nan 0.000 0.438 382 W N 1.330 122.645 121.300 0.026 0.000 3.388 382 W HA 0.346 5.006 4.660 0.001 0.000 0.324 382 W C -0.244 176.281 176.519 0.010 0.000 1.250 382 W CA -0.912 56.448 57.345 0.024 0.000 1.809 382 W CB -1.372 28.107 29.460 0.032 0.000 1.083 382 W HN 0.389 nan 8.180 nan 0.000 0.685 383 N N 1.052 119.817 118.700 0.109 0.000 2.688 383 N HA -0.172 4.569 4.740 0.002 0.000 0.258 383 N C 0.512 176.070 175.510 0.080 0.000 1.016 383 N CA 1.536 54.625 53.050 0.065 0.000 0.747 383 N CB -1.963 36.561 38.487 0.063 0.000 0.895 383 N HN 0.277 nan 8.380 nan 0.000 0.543 384 T N -3.878 110.724 114.554 0.081 0.000 3.182 384 T HA 0.127 4.479 4.350 0.002 0.000 0.277 384 T C 1.232 175.942 174.700 0.017 0.000 1.013 384 T CA -0.484 61.662 62.100 0.076 0.000 0.900 384 T CB 0.512 69.465 68.868 0.141 0.000 1.098 384 T HN 0.150 nan 8.240 nan 0.000 0.543 385 E N 2.940 123.130 120.200 -0.016 0.000 2.209 385 E HA -0.168 4.184 4.350 0.002 0.000 0.196 385 E C 1.317 177.887 176.600 -0.050 0.000 0.993 385 E CA 1.476 57.843 56.400 -0.054 0.000 0.819 385 E CB -0.152 29.511 29.700 -0.061 0.000 0.745 385 E HN 0.848 nan 8.360 nan 0.000 0.477 386 D N 0.296 120.682 120.400 -0.023 0.000 2.363 386 D HA -0.005 4.636 4.640 0.002 0.000 0.214 386 D C 0.979 177.274 176.300 -0.009 0.000 1.093 386 D CA 0.009 53.998 54.000 -0.020 0.000 0.837 386 D CB 0.126 40.920 40.800 -0.009 0.000 0.948 386 D HN 0.068 nan 8.370 nan 0.000 0.507 387 K N 0.807 121.206 120.400 -0.001 0.000 2.358 387 K HA 0.164 4.485 4.320 0.002 0.000 0.197 387 K C 1.018 177.622 176.600 0.008 0.000 1.025 387 K CA 0.028 56.322 56.287 0.012 0.000 1.104 387 K CB 1.708 34.228 32.500 0.033 0.000 0.855 387 K HN 0.153 nan 8.250 nan 0.000 0.531 388 V N -2.612 117.292 119.914 -0.016 0.000 3.103 388 V HA 0.367 4.488 4.120 0.002 0.000 0.318 388 V C 1.298 177.346 176.094 -0.077 0.000 1.114 388 V CA -0.840 61.444 62.300 -0.028 0.000 1.020 388 V CB 1.819 33.626 31.823 -0.027 0.000 1.085 388 V HN -0.117 nan 8.190 nan 0.000 0.446 389 S N 0.028 115.666 115.700 -0.103 0.000 2.355 389 S HA -0.049 4.422 4.470 0.002 0.000 0.222 389 S C 0.435 174.778 174.600 -0.428 0.000 1.031 389 S CA 2.076 60.159 58.200 -0.195 0.000 0.993 389 S CB -0.410 62.701 63.200 -0.149 0.000 0.859 389 S HN 1.048 nan 8.310 nan 0.000 0.453 390 H N -0.954 117.766 119.070 -0.583 0.000 3.029 390 H HA 0.545 5.102 4.556 0.001 0.000 0.358 390 H C -1.808 173.309 175.328 -0.352 0.000 1.129 390 H CA -0.533 55.138 56.048 -0.628 0.000 1.230 390 H CB 1.231 30.315 29.762 -1.131 0.000 1.827 390 H HN -0.088 nan 8.280 nan 0.000 0.530 391 V N 4.210 123.649 119.914 -0.792 0.000 2.350 391 V HA 0.288 4.409 4.120 0.002 0.000 0.285 391 V C 0.262 175.902 176.094 -0.757 0.000 1.014 391 V CA -0.662 61.306 62.300 -0.553 0.000 0.831 391 V CB 1.272 32.901 31.823 -0.323 0.000 1.000 391 V HN 0.879 nan 8.190 nan 0.000 0.433 392 S N 3.109 118.527 115.700 -0.471 0.000 2.549 392 S HA 0.089 4.560 4.470 0.002 0.000 0.283 392 S C 1.409 175.993 174.600 -0.026 0.000 1.320 392 S CA 0.317 58.438 58.200 -0.132 0.000 1.058 392 S CB 0.850 64.224 63.200 0.289 0.000 0.882 392 S HN 1.020 nan 8.310 nan 0.000 0.498 393 T N 1.537 116.138 114.554 0.078 0.000 3.107 393 T HA 0.309 4.660 4.350 0.002 0.000 0.249 393 T C 0.627 175.465 174.700 0.230 0.000 1.096 393 T CA 0.103 62.277 62.100 0.124 0.000 1.012 393 T CB 0.063 69.013 68.868 0.137 0.000 0.977 393 T HN 0.609 nan 8.240 nan 0.000 0.527 394 G N -0.312 108.708 108.800 0.365 0.000 2.660 394 G HA2 0.561 4.522 3.960 0.002 0.000 0.305 394 G HA3 0.561 4.522 3.960 0.002 0.000 0.305 394 G C 0.729 175.700 174.900 0.117 0.000 1.329 394 G CA -0.277 44.984 45.100 0.270 0.000 1.000 394 G HN 0.243 nan 8.290 nan 0.000 0.514 395 G N 2.337 111.152 108.800 0.025 0.000 2.637 395 G HA2 0.075 4.036 3.960 0.002 0.000 0.215 395 G HA3 0.075 4.036 3.960 0.002 0.000 0.215 395 G C 1.820 176.653 174.900 -0.111 0.000 1.289 395 G CA 1.312 46.401 45.100 -0.018 0.000 0.816 395 G HN 0.899 nan 8.290 nan 0.000 0.580 396 G N 0.884 109.567 108.800 -0.197 0.000 2.442 396 G HA2 0.047 4.008 3.960 0.002 0.000 0.219 396 G HA3 0.047 4.008 3.960 0.002 0.000 0.219 396 G C 2.030 176.546 174.900 -0.640 0.000 1.141 396 G CA 1.692 46.588 45.100 -0.340 0.000 0.763 396 G HN 0.723 nan 8.290 nan 0.000 0.554 397 A N 1.234 123.516 122.820 -0.897 0.000 1.898 397 A HA -0.009 4.312 4.320 0.002 0.000 0.216 397 A C 2.748 180.053 177.584 -0.466 0.000 1.181 397 A CA 2.480 53.998 52.037 -0.865 0.000 0.620 397 A CB -0.775 17.657 19.000 -0.946 0.000 0.819 397 A HN 0.773 nan 8.150 nan 0.000 0.442 398 S N -0.519 115.050 115.700 -0.218 0.000 2.423 398 S HA -0.118 4.353 4.470 0.002 0.000 0.231 398 S C 1.854 176.344 174.600 -0.183 0.000 1.014 398 S CA 1.380 59.479 58.200 -0.168 0.000 0.965 398 S CB -0.481 62.789 63.200 0.116 0.000 0.785 398 S HN 0.412 nan 8.310 nan 0.000 0.495 399 L N 2.136 123.280 121.223 -0.132 0.000 2.027 399 L HA 0.068 4.409 4.340 0.002 0.000 0.206 399 L C 2.456 179.273 176.870 -0.089 0.000 1.074 399 L CA 1.945 56.739 54.840 -0.076 0.000 0.745 399 L CB -0.990 41.028 42.059 -0.067 0.000 0.898 399 L HN 0.329 nan 8.230 nan 0.000 0.433 400 E N -0.481 119.637 120.200 -0.137 0.000 2.153 400 E HA -0.230 4.121 4.350 0.002 0.000 0.194 400 E C 2.325 178.874 176.600 -0.086 0.000 0.988 400 E CA 1.138 57.481 56.400 -0.094 0.000 0.811 400 E CB -0.233 29.412 29.700 -0.091 0.000 0.746 400 E HN 0.517 nan 8.360 nan 0.000 0.466 401 L N 0.705 121.843 121.223 -0.141 0.000 2.005 401 L HA -0.169 4.172 4.340 0.002 0.000 0.207 401 L C 2.449 179.288 176.870 -0.052 0.000 1.072 401 L CA 1.030 55.795 54.840 -0.124 0.000 0.744 401 L CB -0.261 41.635 42.059 -0.273 0.000 0.895 401 L HN 0.197 nan 8.230 nan 0.000 0.433 402 L N -0.663 120.533 121.223 -0.044 0.000 2.265 402 L HA -0.218 4.123 4.340 0.002 0.000 0.215 402 L C 2.205 179.103 176.870 0.047 0.000 1.117 402 L CA 1.000 55.876 54.840 0.060 0.000 0.782 402 L CB -0.415 41.705 42.059 0.102 0.000 0.914 402 L HN 0.345 nan 8.230 nan 0.000 0.441 403 E N -0.206 120.003 120.200 0.014 0.000 2.285 403 E HA -0.039 4.312 4.350 0.002 0.000 0.194 403 E C 1.428 178.040 176.600 0.020 0.000 0.997 403 E CA 0.579 56.988 56.400 0.016 0.000 0.845 403 E CB 0.154 29.855 29.700 0.001 0.000 0.782 403 E HN 0.559 nan 8.360 nan 0.000 0.491 404 G N 1.612 110.424 108.800 0.020 0.000 2.148 404 G HA2 -0.220 3.742 3.960 0.002 0.000 0.203 404 G HA3 -0.220 3.742 3.960 0.002 0.000 0.203 404 G C -0.071 174.838 174.900 0.014 0.000 0.993 404 G CA -0.112 45.003 45.100 0.025 0.000 0.661 404 G HN 0.121 nan 8.290 nan 0.000 0.518 405 K N -0.079 120.321 120.400 0.001 0.000 2.090 405 K HA 0.667 4.988 4.320 0.002 0.000 0.250 405 K C 0.126 176.724 176.600 -0.004 0.000 1.004 405 K CA -0.780 55.505 56.287 -0.003 0.000 0.919 405 K CB 2.015 34.508 32.500 -0.011 0.000 1.045 405 K HN 0.004 nan 8.250 nan 0.000 0.471 406 V N 2.745 122.657 119.914 -0.004 0.000 2.406 406 V HA 0.098 4.220 4.120 0.002 0.000 0.272 406 V C -0.383 175.704 176.094 -0.012 0.000 1.043 406 V CA -0.768 61.531 62.300 -0.002 0.000 0.915 406 V CB 0.815 32.638 31.823 0.001 0.000 0.988 406 V HN 0.441 nan 8.190 nan 0.000 0.466 407 L N 9.232 130.447 121.223 -0.013 0.000 2.319 407 L HA 0.340 4.682 4.340 0.002 0.000 0.280 407 L C -1.296 175.559 176.870 -0.025 0.000 1.099 407 L CA -1.518 53.304 54.840 -0.030 0.000 0.828 407 L CB 0.974 43.001 42.059 -0.053 0.000 1.150 407 L HN 0.388 nan 8.230 nan 0.000 0.442 408 P HA -0.133 nan 4.420 nan 0.000 0.216 408 P C 1.393 178.676 177.300 -0.028 0.000 1.153 408 P CA 1.357 64.431 63.100 -0.043 0.000 0.858 408 P CB 0.288 31.945 31.700 -0.072 0.000 0.789 409 G N -0.730 108.051 108.800 -0.032 0.000 2.422 409 G HA2 -0.165 3.796 3.960 0.002 0.000 0.218 409 G HA3 -0.165 3.796 3.960 0.002 0.000 0.218 409 G C 1.568 176.496 174.900 0.046 0.000 1.140 409 G CA 0.463 45.568 45.100 0.008 0.000 0.775 409 G HN 0.177 nan 8.290 nan 0.000 0.545 410 V N 0.842 120.780 119.914 0.040 0.000 2.407 410 V HA -0.093 4.028 4.120 0.002 0.000 0.245 410 V C 2.431 178.556 176.094 0.052 0.000 1.041 410 V CA 1.966 64.308 62.300 0.071 0.000 1.040 410 V CB -0.236 31.638 31.823 0.085 0.000 0.671 410 V HN 0.301 nan 8.190 nan 0.000 0.455 411 D N 0.665 121.082 120.400 0.028 0.000 2.149 411 D HA -0.139 4.503 4.640 0.002 0.000 0.198 411 D C 2.034 178.343 176.300 0.016 0.000 0.990 411 D CA 1.455 55.466 54.000 0.018 0.000 0.839 411 D CB -0.095 40.708 40.800 0.004 0.000 0.948 411 D HN 0.391 nan 8.370 nan 0.000 0.460 412 A N -0.186 122.641 122.820 0.012 0.000 2.168 412 A HA 0.079 4.400 4.320 0.002 0.000 0.215 412 A C 1.068 178.665 177.584 0.022 0.000 1.152 412 A CA 0.083 52.120 52.037 -0.000 0.000 0.716 412 A CB -0.401 18.582 19.000 -0.028 0.000 0.794 412 A HN 0.246 nan 8.150 nan 0.000 0.465 413 L N 0.653 121.910 121.223 0.056 0.000 2.467 413 L HA 0.102 4.443 4.340 0.002 0.000 0.270 413 L C 0.655 177.556 176.870 0.052 0.000 1.205 413 L CA -0.446 54.442 54.840 0.080 0.000 0.828 413 L CB 0.706 42.818 42.059 0.087 0.000 1.101 413 L HN 0.126 nan 8.230 nan 0.000 0.479 414 S N 1.441 117.175 115.700 0.056 0.000 2.579 414 S HA 0.131 4.602 4.470 0.002 0.000 0.275 414 S C -0.012 174.607 174.600 0.032 0.000 1.345 414 S CA -0.632 57.591 58.200 0.038 0.000 1.031 414 S CB 0.393 63.617 63.200 0.040 0.000 0.892 414 S HN 0.485 nan 8.310 nan 0.000 0.529 415 N N 0.896 119.610 118.700 0.023 0.000 2.456 415 N HA 0.432 5.173 4.740 0.002 0.000 0.296 415 N C 0.016 175.537 175.510 0.017 0.000 1.102 415 N CA -0.522 52.540 53.050 0.020 0.000 0.924 415 N CB 1.393 39.889 38.487 0.015 0.000 1.186 415 N HN 0.394 nan 8.380 nan 0.000 0.492 416 V N 0.000 119.923 119.914 0.015 0.000 2.409 416 V HA 0.000 4.121 4.120 0.002 0.000 0.244 416 V CA 0.000 62.308 62.300 0.013 0.000 1.235 416 V CB 0.000 31.830 31.823 0.012 0.000 1.184 416 V HN 0.000 nan 8.190 nan 0.000 0.556