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 1a0r_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELDQLRQEA EQLKNQIRDA RKACADATLS QITNNIDPVG RIQMRTRRTL DATA SEQUENCE RGHLAKIYAM HWGTDSRLLL SASQDGKLII WDSYTTNKVH AIPLRSSWVM DATA SEQUENCE TCAYAPSGNY VACGGLDNIC SIYNLKTREG NVRVSRELAG HTGYLSCCRF DATA SEQUENCE LDDNQIVTSS GDTTCALWDI ETGQQTTTFT GHTGDVMSLS LAPDTRLFVS DATA SEQUENCE GACDASAKLW DVREGMCRQT FTGHESDINA ICFFPNGNAF ATGSDDATCR DATA SEQUENCE LFDLRADQEL MTYSHDNIIC GITSVSFSKS GRLLLAGYDD FNCNVWDALK DATA SEQUENCE ADRAGVLAGH DNRVSCLGVT DDGMAVATGS WDSFLKIWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 E N 3.592 123.789 120.200 -0.004 0.000 2.271 3 E HA 0.212 4.562 4.350 -0.001 0.000 0.255 3 E C 1.002 177.600 176.600 -0.003 0.000 1.177 3 E CA -0.086 56.312 56.400 -0.003 0.000 0.946 3 E CB -0.498 29.200 29.700 -0.004 0.000 1.009 3 E HN 0.393 nan 8.360 nan 0.000 0.451 4 L N 3.493 124.714 121.223 -0.003 0.000 2.013 4 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 4 L C 1.976 178.845 176.870 -0.003 0.000 1.073 4 L CA 1.627 56.465 54.840 -0.002 0.000 0.753 4 L CB -0.471 41.587 42.059 -0.001 0.000 0.890 4 L HN 0.557 nan 8.230 nan 0.000 0.432 5 D N 0.031 120.430 120.400 -0.003 0.000 2.106 5 D HA -0.235 4.404 4.640 -0.001 0.000 0.191 5 D C 2.227 178.525 176.300 -0.004 0.000 0.997 5 D CA 1.689 55.687 54.000 -0.003 0.000 0.834 5 D CB -0.011 40.788 40.800 -0.003 0.000 0.956 5 D HN 0.422 nan 8.370 nan 0.000 0.448 6 Q N -0.288 119.509 119.800 -0.004 0.000 2.084 6 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 6 Q C 2.646 178.642 176.000 -0.007 0.000 0.978 6 Q CA 0.734 56.533 55.803 -0.006 0.000 0.844 6 Q CB 0.003 28.738 28.738 -0.006 0.000 0.898 6 Q HN 0.351 nan 8.270 nan 0.000 0.426 7 L N 0.734 121.954 121.223 -0.006 0.000 1.994 7 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 7 L C 2.656 179.521 176.870 -0.008 0.000 1.071 7 L CA 1.611 56.446 54.840 -0.007 0.000 0.745 7 L CB -0.485 41.571 42.059 -0.006 0.000 0.892 7 L HN 0.282 nan 8.230 nan 0.000 0.431 8 R N -0.046 120.451 120.500 -0.006 0.000 2.189 8 R HA -0.201 4.139 4.340 -0.001 0.000 0.223 8 R C 1.994 178.290 176.300 -0.007 0.000 1.092 8 R CA 1.277 57.373 56.100 -0.006 0.000 0.989 8 R CB -0.441 29.857 30.300 -0.003 0.000 0.876 8 R HN 0.472 nan 8.270 nan 0.000 0.457 9 Q N 1.367 121.163 119.800 -0.007 0.000 2.049 9 Q HA -0.177 4.163 4.340 -0.001 0.000 0.198 9 Q C 2.039 178.033 176.000 -0.010 0.000 0.971 9 Q CA 1.567 57.365 55.803 -0.008 0.000 0.833 9 Q CB 0.037 28.771 28.738 -0.007 0.000 0.896 9 Q HN 0.559 nan 8.270 nan 0.000 0.434 10 E N -0.181 120.012 120.200 -0.011 0.000 2.085 10 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 10 E C 1.801 178.391 176.600 -0.017 0.000 0.994 10 E CA 1.085 57.477 56.400 -0.014 0.000 0.801 10 E CB -0.166 29.526 29.700 -0.013 0.000 0.743 10 E HN 0.461 nan 8.360 nan 0.000 0.453 11 A N 1.201 124.011 122.820 -0.016 0.000 1.908 11 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 11 A C 2.089 179.661 177.584 -0.020 0.000 1.181 11 A CA 1.874 53.899 52.037 -0.020 0.000 0.627 11 A CB -0.671 18.319 19.000 -0.017 0.000 0.818 11 A HN 0.478 nan 8.150 nan 0.000 0.445 12 E N -1.018 119.172 120.200 -0.015 0.000 2.051 12 E HA -0.288 4.061 4.350 -0.001 0.000 0.192 12 E C 2.220 178.810 176.600 -0.016 0.000 0.991 12 E CA 1.493 57.884 56.400 -0.014 0.000 0.799 12 E CB -0.136 29.558 29.700 -0.010 0.000 0.748 12 E HN 0.608 nan 8.360 nan 0.000 0.449 13 Q N 0.658 120.449 119.800 -0.016 0.000 2.124 13 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 13 Q C 2.081 178.068 176.000 -0.021 0.000 0.977 13 Q CA 1.395 57.188 55.803 -0.017 0.000 0.850 13 Q CB -0.224 28.505 28.738 -0.015 0.000 0.901 13 Q HN 0.383 nan 8.270 nan 0.000 0.429 14 L N -0.183 121.025 121.223 -0.025 0.000 2.056 14 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 14 L C 2.345 179.193 176.870 -0.036 0.000 1.078 14 L CA 1.532 56.353 54.840 -0.031 0.000 0.749 14 L CB -0.375 41.664 42.059 -0.034 0.000 0.901 14 L HN 0.166 nan 8.230 nan 0.000 0.433 15 K N -0.221 120.158 120.400 -0.034 0.000 2.097 15 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 15 K C 1.921 178.504 176.600 -0.030 0.000 1.049 15 K CA 1.190 57.456 56.287 -0.035 0.000 0.933 15 K CB -0.188 32.294 32.500 -0.029 0.000 0.717 15 K HN 0.283 nan 8.250 nan 0.000 0.442 16 N N 1.314 120.000 118.700 -0.024 0.000 2.084 16 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 16 N C 1.783 177.279 175.510 -0.023 0.000 1.030 16 N CA 1.284 54.322 53.050 -0.020 0.000 0.849 16 N CB -0.177 38.300 38.487 -0.017 0.000 1.012 16 N HN 0.304 nan 8.380 nan 0.000 0.423 17 Q N 0.404 120.189 119.800 -0.025 0.000 2.096 17 Q HA -0.046 4.293 4.340 -0.001 0.000 0.204 17 Q C 2.171 178.152 176.000 -0.032 0.000 0.982 17 Q CA 0.951 56.738 55.803 -0.027 0.000 0.850 17 Q CB -0.110 28.612 28.738 -0.028 0.000 0.901 17 Q HN 0.423 nan 8.270 nan 0.000 0.422 18 I N 0.987 121.534 120.570 -0.039 0.000 2.179 18 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 18 I C 2.646 178.738 176.117 -0.040 0.000 1.088 18 I CA 1.493 62.764 61.300 -0.049 0.000 1.357 18 I CB -0.447 37.514 38.000 -0.065 0.000 1.051 18 I HN 0.246 nan 8.210 nan 0.000 0.409 19 R N 1.131 121.612 120.500 -0.032 0.000 2.091 19 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 19 R C 1.554 177.841 176.300 -0.021 0.000 1.136 19 R CA 1.946 58.032 56.100 -0.023 0.000 0.959 19 R CB -0.792 29.498 30.300 -0.017 0.000 0.856 19 R HN 0.326 nan 8.270 nan 0.000 0.437 20 D N 1.555 121.942 120.400 -0.022 0.000 2.097 20 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 20 D C 2.121 178.408 176.300 -0.021 0.000 0.989 20 D CA 1.700 55.688 54.000 -0.020 0.000 0.827 20 D CB -0.376 40.413 40.800 -0.019 0.000 0.966 20 D HN 0.444 nan 8.370 nan 0.000 0.456 21 A N 1.548 124.354 122.820 -0.024 0.000 1.917 21 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 21 A C 2.230 179.800 177.584 -0.023 0.000 1.182 21 A CA 1.561 53.583 52.037 -0.025 0.000 0.633 21 A CB -0.557 18.424 19.000 -0.031 0.000 0.819 21 A HN 0.141 nan 8.150 nan 0.000 0.448 22 R N -0.606 119.880 120.500 -0.023 0.000 2.073 22 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 22 R C 2.133 178.422 176.300 -0.017 0.000 1.134 22 R CA 1.372 57.462 56.100 -0.017 0.000 0.952 22 R CB -0.260 30.033 30.300 -0.011 0.000 0.850 22 R HN 0.306 nan 8.270 nan 0.000 0.433 23 K N 0.636 121.025 120.400 -0.018 0.000 2.103 23 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 23 K C 2.030 178.618 176.600 -0.020 0.000 1.048 23 K CA 1.494 57.769 56.287 -0.020 0.000 0.930 23 K CB -0.414 32.074 32.500 -0.019 0.000 0.716 23 K HN 0.193 nan 8.250 nan 0.000 0.444 24 A N 0.607 123.416 122.820 -0.019 0.000 1.972 24 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 24 A C 2.473 180.046 177.584 -0.018 0.000 1.169 24 A CA 1.620 53.647 52.037 -0.017 0.000 0.635 24 A CB -0.690 18.300 19.000 -0.016 0.000 0.810 24 A HN 0.395 nan 8.150 nan 0.000 0.446 25 C N -1.079 118.210 119.300 -0.018 0.000 2.533 25 C HA 0.447 4.906 4.460 -0.001 0.000 0.272 25 C C 1.935 176.911 174.990 -0.023 0.000 1.371 25 C CA -0.275 58.732 59.018 -0.017 0.000 1.758 25 C CB -1.127 26.605 27.740 -0.014 0.000 1.972 25 C HN 0.636 nan 8.230 nan 0.000 0.522 26 A N 2.241 125.046 122.820 -0.026 0.000 3.048 26 A HA 0.148 4.468 4.320 -0.001 0.000 0.264 26 A C 1.268 178.831 177.584 -0.036 0.000 1.796 26 A CA 0.380 52.396 52.037 -0.035 0.000 1.445 26 A CB -0.497 18.480 19.000 -0.038 0.000 1.074 26 A HN 0.711 nan 8.150 nan 0.000 0.621 27 D N 0.353 120.733 120.400 -0.033 0.000 2.346 27 D HA 0.326 4.966 4.640 -0.001 0.000 0.206 27 D C 0.461 176.740 176.300 -0.035 0.000 1.001 27 D CA 1.005 54.987 54.000 -0.031 0.000 0.871 27 D CB 0.211 40.996 40.800 -0.025 0.000 0.943 27 D HN 0.506 nan 8.370 nan 0.000 0.518 28 A N -0.458 122.336 122.820 -0.043 0.000 2.601 28 A HA 0.579 4.898 4.320 -0.001 0.000 0.291 28 A C -0.837 176.708 177.584 -0.065 0.000 1.075 28 A CA -0.716 51.292 52.037 -0.048 0.000 0.671 28 A CB 1.275 20.251 19.000 -0.039 0.000 1.277 28 A HN -0.004 nan 8.150 nan 0.000 0.417 29 T N 1.373 115.884 114.554 -0.071 0.000 2.929 29 T HA 0.402 4.752 4.350 -0.001 0.000 0.284 29 T C 1.414 176.061 174.700 -0.088 0.000 1.014 29 T CA -0.279 61.763 62.100 -0.096 0.000 1.051 29 T CB 1.289 70.094 68.868 -0.106 0.000 1.028 29 T HN 0.881 nan 8.240 nan 0.000 0.485 30 L N 2.472 123.629 121.223 -0.111 0.000 2.013 30 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 30 L C 2.427 179.263 176.870 -0.056 0.000 1.073 30 L CA 2.024 56.811 54.840 -0.088 0.000 0.753 30 L CB -1.187 40.806 42.059 -0.110 0.000 0.890 30 L HN 0.728 nan 8.230 nan 0.000 0.432 31 S N -0.646 115.017 115.700 -0.063 0.000 2.380 31 S HA -0.320 4.150 4.470 -0.001 0.000 0.229 31 S C 1.802 176.391 174.600 -0.018 0.000 1.043 31 S CA 1.807 59.989 58.200 -0.029 0.000 1.038 31 S CB -0.498 62.681 63.200 -0.036 0.000 0.872 31 S HN 0.638 nan 8.310 nan 0.000 0.456 32 Q N 0.287 120.069 119.800 -0.029 0.000 2.050 32 Q HA -0.032 4.307 4.340 -0.001 0.000 0.202 32 Q C 2.097 178.088 176.000 -0.015 0.000 0.980 32 Q CA 1.065 56.855 55.803 -0.021 0.000 0.840 32 Q CB -0.322 28.399 28.738 -0.028 0.000 0.898 32 Q HN 0.431 nan 8.270 nan 0.000 0.424 33 I N 0.972 121.529 120.570 -0.021 0.000 2.454 33 I HA -0.163 4.006 4.170 -0.001 0.000 0.254 33 I C 1.960 178.074 176.117 -0.004 0.000 1.156 33 I CA 1.572 62.863 61.300 -0.015 0.000 1.433 33 I CB -1.217 36.769 38.000 -0.024 0.000 1.082 33 I HN 0.331 nan 8.210 nan 0.000 0.432 34 T N -3.559 110.996 114.554 0.001 0.000 3.129 34 T HA 0.107 4.457 4.350 -0.001 0.000 0.267 34 T C 1.184 175.896 174.700 0.020 0.000 1.018 34 T CA -0.146 61.963 62.100 0.015 0.000 0.903 34 T CB -0.525 68.359 68.868 0.027 0.000 1.067 34 T HN 0.063 nan 8.240 nan 0.000 0.549 35 N N 3.222 121.929 118.700 0.013 0.000 2.585 35 N HA -0.094 4.646 4.740 -0.001 0.000 0.188 35 N C 1.435 176.955 175.510 0.017 0.000 1.102 35 N CA 1.030 54.089 53.050 0.015 0.000 0.920 35 N CB -0.199 38.293 38.487 0.008 0.000 0.963 35 N HN 0.653 nan 8.380 nan 0.000 0.447 36 N N -0.517 118.193 118.700 0.016 0.000 2.205 36 N HA 0.001 4.741 4.740 -0.001 0.000 0.201 36 N C -0.596 174.926 175.510 0.020 0.000 1.128 36 N CA -0.070 52.989 53.050 0.015 0.000 0.867 36 N CB 0.470 38.964 38.487 0.012 0.000 0.996 36 N HN 0.056 nan 8.380 nan 0.000 0.503 37 I N 2.330 122.915 120.570 0.025 0.000 2.304 37 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 37 I C -0.363 175.774 176.117 0.033 0.000 1.018 37 I CA -0.900 60.417 61.300 0.030 0.000 1.260 37 I CB 0.456 38.478 38.000 0.037 0.000 1.390 37 I HN -0.114 nan 8.210 nan 0.000 0.475 38 D N 8.551 128.968 120.400 0.029 0.000 2.455 38 D HA 0.149 4.788 4.640 -0.001 0.000 0.241 38 D C -2.162 174.159 176.300 0.034 0.000 1.138 38 D CA -0.380 53.637 54.000 0.028 0.000 0.877 38 D CB 0.200 41.014 40.800 0.023 0.000 1.187 38 D HN 0.309 nan 8.370 nan 0.000 0.451 39 P HA 0.013 nan 4.420 nan 0.000 0.269 39 P C -0.531 176.789 177.300 0.033 0.000 1.209 39 P CA -0.515 62.609 63.100 0.040 0.000 0.776 39 P CB 0.489 32.209 31.700 0.034 0.000 0.876 40 V N 0.051 119.988 119.914 0.037 0.000 2.924 40 V HA 0.473 4.593 4.120 -0.001 0.000 0.305 40 V C 0.881 176.984 176.094 0.016 0.000 1.073 40 V CA -0.459 61.859 62.300 0.030 0.000 1.098 40 V CB -0.353 31.493 31.823 0.037 0.000 1.000 40 V HN 0.671 nan 8.190 nan 0.000 0.484 41 G N 1.732 110.539 108.800 0.011 0.000 2.554 41 G HA2 0.210 4.170 3.960 -0.001 0.000 0.238 41 G HA3 0.210 4.170 3.960 -0.001 0.000 0.238 41 G C 0.202 175.099 174.900 -0.006 0.000 1.259 41 G CA -0.549 44.552 45.100 0.002 0.000 0.843 41 G HN 1.135 nan 8.290 nan 0.000 0.582 42 R N 1.445 121.935 120.500 -0.016 0.000 2.513 42 R HA -0.053 4.286 4.340 -0.001 0.000 0.333 42 R C 0.253 176.537 176.300 -0.028 0.000 0.925 42 R CA -0.338 55.743 56.100 -0.031 0.000 1.072 42 R CB -0.056 30.222 30.300 -0.036 0.000 0.914 42 R HN 0.207 nan 8.270 nan 0.000 0.408 43 I N 5.878 126.427 120.570 -0.036 0.000 2.483 43 I HA -0.011 4.158 4.170 -0.001 0.000 0.291 43 I C 0.112 176.206 176.117 -0.037 0.000 1.112 43 I CA 0.690 61.974 61.300 -0.028 0.000 1.350 43 I CB 0.625 38.606 38.000 -0.031 0.000 1.419 43 I HN 0.655 nan 8.210 nan 0.000 0.523 44 Q N 6.738 126.531 119.800 -0.013 0.000 2.607 44 Q HA 0.453 4.792 4.340 -0.001 0.000 0.247 44 Q C -0.417 175.611 176.000 0.047 0.000 1.033 44 Q CA -0.301 55.502 55.803 -0.000 0.000 0.769 44 Q CB 1.706 30.443 28.738 -0.002 0.000 1.169 44 Q HN 0.569 nan 8.270 nan 0.000 0.508 45 M N 1.316 120.961 119.600 0.075 0.000 2.241 45 M HA 0.318 4.797 4.480 -0.001 0.000 0.335 45 M C 0.121 176.613 176.300 0.320 0.000 1.122 45 M CA 0.314 55.720 55.300 0.177 0.000 1.164 45 M CB 0.833 33.553 32.600 0.200 0.000 1.459 45 M HN 0.338 nan 8.290 nan 0.000 0.461 46 R N 0.050 120.716 120.500 0.277 0.000 2.803 46 R HA 0.444 4.783 4.340 -0.001 0.000 0.276 46 R C -1.120 175.146 176.300 -0.055 0.000 0.978 46 R CA -0.572 55.629 56.100 0.168 0.000 0.939 46 R CB 1.770 32.094 30.300 0.040 0.000 1.179 46 R HN 0.655 nan 8.270 nan 0.000 0.472 47 T N 3.725 118.011 114.554 -0.446 0.000 2.870 47 T HA 0.174 4.523 4.350 -0.001 0.000 0.300 47 T C 0.770 175.228 174.700 -0.403 0.000 0.989 47 T CA -0.366 61.239 62.100 -0.825 0.000 1.139 47 T CB 0.872 69.197 68.868 -0.905 0.000 0.920 47 T HN 0.423 nan 8.240 nan 0.000 0.537 48 R N 1.981 122.276 120.500 -0.343 0.000 2.167 48 R HA 0.313 4.652 4.340 -0.001 0.000 0.195 48 R C 0.466 176.655 176.300 -0.184 0.000 1.027 48 R CA 0.316 56.296 56.100 -0.200 0.000 1.114 48 R CB 0.021 30.241 30.300 -0.133 0.000 1.075 48 R HN 0.314 nan 8.270 nan 0.000 0.538 49 R N -0.007 120.375 120.500 -0.198 0.000 2.807 49 R HA 0.488 4.827 4.340 -0.001 0.000 0.276 49 R C -1.218 174.958 176.300 -0.206 0.000 0.979 49 R CA -0.207 55.803 56.100 -0.150 0.000 0.928 49 R CB 2.069 32.330 30.300 -0.065 0.000 1.191 49 R HN -0.109 nan 8.270 nan 0.000 0.471 50 T N 3.011 117.460 114.554 -0.175 0.000 2.847 50 T HA 0.426 4.776 4.350 -0.001 0.000 0.291 50 T C -0.610 173.991 174.700 -0.166 0.000 0.998 50 T CA -0.657 61.329 62.100 -0.189 0.000 0.967 50 T CB 0.590 69.338 68.868 -0.200 0.000 0.954 50 T HN 0.212 nan 8.240 nan 0.000 0.441 51 L N 4.293 125.337 121.223 -0.299 0.000 2.268 51 L HA 0.479 4.819 4.340 -0.001 0.000 0.289 51 L C 0.601 177.243 176.870 -0.381 0.000 1.064 51 L CA -0.528 53.948 54.840 -0.606 0.000 0.824 51 L CB 0.242 41.429 42.059 -1.453 0.000 1.202 51 L HN 0.352 nan 8.230 nan 0.000 0.433 52 R N 2.508 123.023 120.500 0.025 0.000 2.255 52 R HA 0.614 4.954 4.340 -0.001 0.000 0.326 52 R C 0.643 177.165 176.300 0.370 0.000 0.986 52 R CA -0.059 56.186 56.100 0.241 0.000 0.847 52 R CB 1.743 32.233 30.300 0.316 0.000 1.111 52 R HN 0.864 nan 8.270 nan 0.000 0.452 53 G N 1.377 110.338 108.800 0.268 0.000 4.137 53 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.194 53 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.194 53 G C -0.169 174.728 174.900 -0.007 0.000 0.891 53 G CA -0.456 44.748 45.100 0.175 0.000 0.946 53 G HN 0.469 nan 8.290 nan 0.000 0.332 54 H N 0.746 119.870 119.070 0.090 0.000 2.852 54 H HA 0.305 4.860 4.556 -0.001 0.000 0.362 54 H C 0.969 176.203 175.328 -0.157 0.000 1.122 54 H CA 0.620 56.645 56.048 -0.040 0.000 1.419 54 H CB 1.366 31.116 29.762 -0.019 0.000 1.401 54 H HN 0.124 nan 8.280 nan 0.000 0.609 55 L N 1.235 122.472 121.223 0.024 0.000 2.728 55 L HA 0.383 4.722 4.340 -0.001 0.000 0.238 55 L C 0.699 177.522 176.870 -0.077 0.000 1.143 55 L CA 0.056 54.862 54.840 -0.057 0.000 0.937 55 L CB 0.247 42.281 42.059 -0.042 0.000 1.225 55 L HN 0.512 nan 8.230 nan 0.000 0.507 56 A N -0.423 122.337 122.820 -0.100 0.000 2.536 56 A HA 0.356 4.675 4.320 -0.001 0.000 0.293 56 A C -1.006 176.469 177.584 -0.182 0.000 1.119 56 A CA -0.718 51.246 52.037 -0.122 0.000 0.654 56 A CB 0.801 19.720 19.000 -0.136 0.000 1.291 56 A HN -0.004 nan 8.150 nan 0.000 0.439 57 K N 0.919 121.222 120.400 -0.162 0.000 2.504 57 K HA 0.063 4.382 4.320 -0.001 0.000 0.278 57 K C -0.437 175.935 176.600 -0.379 0.000 1.025 57 K CA 0.218 56.400 56.287 -0.176 0.000 1.093 57 K CB -0.121 32.313 32.500 -0.110 0.000 0.873 57 K HN 0.411 nan 8.250 nan 0.000 0.483 58 I N 6.477 126.918 120.570 -0.217 0.000 2.471 58 I HA -0.049 4.121 4.170 -0.001 0.000 0.286 58 I C 0.695 176.783 176.117 -0.048 0.000 1.079 58 I CA 0.083 61.263 61.300 -0.200 0.000 1.398 58 I CB 0.038 37.996 38.000 -0.070 0.000 1.403 58 I HN 0.699 nan 8.210 nan 0.000 0.530 59 Y N 4.582 124.892 120.300 0.017 0.000 2.343 59 Y HA 0.415 4.964 4.550 -0.001 0.000 0.294 59 Y C 1.189 177.126 175.900 0.062 0.000 1.122 59 Y CA 0.059 58.196 58.100 0.061 0.000 1.173 59 Y CB 0.142 38.634 38.460 0.054 0.000 1.077 59 Y HN 0.647 nan 8.280 nan 0.000 0.542 60 A N -0.092 122.860 122.820 0.220 0.000 2.602 60 A HA 0.832 5.152 4.320 -0.001 0.000 0.290 60 A C -1.296 176.376 177.584 0.148 0.000 1.114 60 A CA -0.542 51.594 52.037 0.165 0.000 0.683 60 A CB 1.593 20.681 19.000 0.147 0.000 1.281 60 A HN 0.120 nan 8.150 nan 0.000 0.416 61 M N 0.039 119.732 119.600 0.154 0.000 2.534 61 M HA 0.685 5.165 4.480 -0.001 0.000 0.280 61 M C -1.104 175.333 176.300 0.228 0.000 1.217 61 M CA -0.178 55.213 55.300 0.151 0.000 0.893 61 M CB 1.565 34.203 32.600 0.063 0.000 1.730 61 M HN 0.856 nan 8.290 nan 0.000 0.483 62 H N 0.305 119.432 119.070 0.095 0.000 3.042 62 H HA 0.391 4.947 4.556 -0.000 0.000 0.345 62 H C -1.944 173.490 175.328 0.177 0.000 1.052 62 H CA -0.531 55.621 56.048 0.174 0.000 1.311 62 H CB 1.281 31.195 29.762 0.253 0.000 1.810 62 H HN 0.907 nan 8.280 nan 0.000 0.505 63 W N 2.950 124.157 121.300 -0.154 0.000 2.170 63 W HA 0.337 4.997 4.660 -0.000 0.000 0.336 63 W C 0.961 177.161 176.519 -0.531 0.000 1.283 63 W CA 0.184 57.396 57.345 -0.222 0.000 1.224 63 W CB 0.852 30.253 29.460 -0.098 0.000 1.132 63 W HN 0.645 nan 8.180 nan 0.000 0.571 64 G N 0.411 109.092 108.800 -0.199 0.000 2.477 64 G HA2 0.253 4.212 3.960 -0.001 0.000 0.304 64 G HA3 0.253 4.212 3.960 -0.001 0.000 0.304 64 G C 0.598 175.363 174.900 -0.226 0.000 1.175 64 G CA -0.516 44.227 45.100 -0.596 0.000 0.907 64 G HN 0.492 nan 8.290 nan 0.000 0.509 65 T N 0.685 115.119 114.554 -0.201 0.000 2.778 65 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 65 T C 1.914 176.565 174.700 -0.083 0.000 1.050 65 T CA 1.863 63.908 62.100 -0.092 0.000 1.137 65 T CB -0.175 68.659 68.868 -0.057 0.000 0.860 65 T HN 0.748 nan 8.240 nan 0.000 0.468 66 D N 0.830 121.168 120.400 -0.103 0.000 2.371 66 D HA 0.004 4.643 4.640 -0.001 0.000 0.221 66 D C 0.694 176.954 176.300 -0.066 0.000 0.986 66 D CA 0.413 54.364 54.000 -0.081 0.000 0.899 66 D CB -0.589 40.153 40.800 -0.098 0.000 0.902 66 D HN 0.216 nan 8.370 nan 0.000 0.530 67 S N -0.798 114.868 115.700 -0.057 0.000 3.587 67 S HA -0.271 4.198 4.470 -0.001 0.000 0.337 67 S C 0.808 175.418 174.600 0.016 0.000 1.119 67 S CA 1.182 59.298 58.200 -0.141 0.000 0.976 67 S CB -1.275 61.799 63.200 -0.210 0.000 0.922 67 S HN 0.708 nan 8.310 nan 0.000 0.503 68 R N -0.425 120.171 120.500 0.161 0.000 3.275 68 R HA 0.374 4.714 4.340 -0.001 0.000 0.154 68 R C -0.034 176.433 176.300 0.279 0.000 0.843 68 R CA -0.249 55.913 56.100 0.103 0.000 1.027 68 R CB 0.148 30.167 30.300 -0.468 0.000 1.423 68 R HN 0.378 nan 8.270 nan 0.000 0.530 69 L N 3.834 125.122 121.223 0.108 0.000 2.380 69 L HA 0.316 4.655 4.340 -0.001 0.000 0.273 69 L C -0.569 176.365 176.870 0.107 0.000 1.138 69 L CA -0.590 54.317 54.840 0.112 0.000 0.832 69 L CB 1.248 43.352 42.059 0.076 0.000 1.124 69 L HN 0.318 nan 8.230 nan 0.000 0.454 70 L N 2.341 123.637 121.223 0.122 0.000 2.415 70 L HA 0.786 5.126 4.340 -0.001 0.000 0.256 70 L C -1.330 175.707 176.870 0.279 0.000 1.010 70 L CA -0.770 54.061 54.840 -0.016 0.000 0.826 70 L CB 1.802 43.407 42.059 -0.757 0.000 1.405 70 L HN 0.364 nan 8.230 nan 0.000 0.410 71 L N 1.537 122.935 121.223 0.291 0.000 2.342 71 L HA 0.938 5.277 4.340 -0.001 0.000 0.271 71 L C -0.555 176.465 176.870 0.250 0.000 1.008 71 L CA 0.214 55.208 54.840 0.255 0.000 0.818 71 L CB 2.151 44.321 42.059 0.185 0.000 1.296 71 L HN 1.007 nan 8.230 nan 0.000 0.427 72 S N 3.124 119.010 115.700 0.309 0.000 2.677 72 S HA 0.893 5.362 4.470 -0.001 0.000 0.283 72 S C -0.791 173.981 174.600 0.286 0.000 1.159 72 S CA -0.308 58.091 58.200 0.332 0.000 1.001 72 S CB 1.233 64.728 63.200 0.491 0.000 1.032 72 S HN 1.053 nan 8.310 nan 0.000 0.487 73 A N 2.281 125.182 122.820 0.136 0.000 2.290 73 A HA 0.837 5.156 4.320 -0.001 0.000 0.310 73 A C 0.248 177.774 177.584 -0.096 0.000 1.202 73 A CA -0.563 51.512 52.037 0.063 0.000 0.837 73 A CB 0.951 20.020 19.000 0.116 0.000 1.139 73 A HN 1.264 nan 8.150 nan 0.000 0.509 74 S N 0.902 116.443 115.700 -0.266 0.000 2.634 74 S HA 0.305 4.774 4.470 -0.001 0.000 0.296 74 S C 0.747 175.154 174.600 -0.322 0.000 1.104 74 S CA -0.340 57.581 58.200 -0.465 0.000 0.920 74 S CB 1.630 64.257 63.200 -0.955 0.000 1.111 74 S HN 0.776 nan 8.310 nan 0.000 0.493 75 Q N 0.480 119.957 119.800 -0.539 0.000 2.364 75 Q HA -0.137 4.203 4.340 -0.001 0.000 0.209 75 Q C 0.699 176.517 176.000 -0.303 0.000 0.977 75 Q CA 1.966 57.514 55.803 -0.425 0.000 0.885 75 Q CB -0.243 28.194 28.738 -0.502 0.000 0.941 75 Q HN 0.824 nan 8.270 nan 0.000 0.464 76 D N -1.233 119.026 120.400 -0.235 0.000 2.363 76 D HA -0.003 4.636 4.640 -0.001 0.000 0.226 76 D C 0.830 177.051 176.300 -0.131 0.000 1.020 76 D CA 0.842 54.751 54.000 -0.152 0.000 0.892 76 D CB -0.466 40.292 40.800 -0.069 0.000 0.900 76 D HN 0.320 nan 8.370 nan 0.000 0.531 77 G N 0.316 109.026 108.800 -0.150 0.000 2.272 77 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.280 77 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.280 77 G C -0.230 174.633 174.900 -0.063 0.000 1.067 77 G CA 0.218 45.249 45.100 -0.114 0.000 0.902 77 G HN 0.496 nan 8.290 nan 0.000 0.500 78 K N -1.026 119.362 120.400 -0.021 0.000 2.501 78 K HA 0.595 4.915 4.320 -0.001 0.000 0.252 78 K C -1.190 175.469 176.600 0.099 0.000 0.934 78 K CA -1.099 55.196 56.287 0.012 0.000 0.797 78 K CB 2.307 34.828 32.500 0.037 0.000 1.270 78 K HN 0.043 nan 8.250 nan 0.000 0.431 79 L N 4.387 125.587 121.223 -0.038 0.000 2.280 79 L HA 0.502 4.841 4.340 -0.001 0.000 0.287 79 L C -1.095 175.697 176.870 -0.130 0.000 1.023 79 L CA -0.296 54.517 54.840 -0.044 0.000 0.819 79 L CB 0.893 42.834 42.059 -0.196 0.000 1.212 79 L HN 0.533 nan 8.230 nan 0.000 0.420 80 I N 5.292 125.799 120.570 -0.106 0.000 2.433 80 I HA 0.384 4.554 4.170 -0.001 0.000 0.292 80 I C -0.545 175.341 176.117 -0.385 0.000 1.001 80 I CA -0.727 60.312 61.300 -0.434 0.000 1.119 80 I CB 1.911 39.332 38.000 -0.966 0.000 1.289 80 I HN 0.298 nan 8.210 nan 0.000 0.438 81 I N 5.195 125.552 120.570 -0.355 0.000 2.297 81 I HA 0.203 4.373 4.170 -0.001 0.000 0.291 81 I C -0.572 175.403 176.117 -0.237 0.000 1.033 81 I CA -0.327 60.901 61.300 -0.120 0.000 1.253 81 I CB 0.386 38.428 38.000 0.071 0.000 1.396 81 I HN 0.514 nan 8.210 nan 0.000 0.476 82 W N 4.505 125.797 121.300 -0.014 0.000 2.497 82 W HA 0.341 5.000 4.660 -0.002 0.000 0.359 82 W C 0.372 176.882 176.519 -0.016 0.000 1.131 82 W CA -0.475 56.845 57.345 -0.041 0.000 1.280 82 W CB 0.644 30.068 29.460 -0.060 0.000 1.319 82 W HN 0.338 nan 8.180 nan 0.000 0.626 83 D N 0.114 120.675 120.400 0.268 0.000 2.462 83 D HA 0.094 4.734 4.640 -0.001 0.000 0.249 83 D C 1.260 177.702 176.300 0.237 0.000 1.117 83 D CA -0.148 53.951 54.000 0.164 0.000 0.900 83 D CB 0.767 41.617 40.800 0.083 0.000 1.039 83 D HN 0.365 nan 8.370 nan 0.000 0.516 84 S N 2.791 118.664 115.700 0.288 0.000 2.407 84 S HA -0.294 4.175 4.470 -0.001 0.000 0.235 84 S C 1.671 176.506 174.600 0.391 0.000 1.036 84 S CA 0.887 59.294 58.200 0.346 0.000 1.013 84 S CB -0.559 62.991 63.200 0.583 0.000 0.820 84 S HN 0.473 nan 8.310 nan 0.000 0.476 85 Y N 3.063 123.434 120.300 0.118 0.000 2.200 85 Y HA 0.018 4.567 4.550 -0.002 0.000 0.290 85 Y C 2.892 178.820 175.900 0.047 0.000 1.137 85 Y CA 1.061 59.203 58.100 0.070 0.000 1.163 85 Y CB -1.235 37.260 38.460 0.058 0.000 0.988 85 Y HN 0.617 nan 8.280 nan 0.000 0.518 86 T N -4.507 110.182 114.554 0.226 0.000 3.132 86 T HA 0.157 4.506 4.350 -0.001 0.000 0.274 86 T C 0.911 175.679 174.700 0.115 0.000 1.011 86 T CA 0.442 62.621 62.100 0.131 0.000 0.899 86 T CB -0.698 68.232 68.868 0.103 0.000 1.089 86 T HN 0.361 nan 8.240 nan 0.000 0.543 87 T N -0.906 113.732 114.554 0.141 0.000 7.879 87 T HA -0.288 4.061 4.350 -0.001 0.000 0.329 87 T C 0.063 174.910 174.700 0.246 0.000 1.790 87 T CA 1.437 63.632 62.100 0.158 0.000 2.688 87 T CB -2.877 66.038 68.868 0.079 0.000 2.624 87 T HN 0.733 nan 8.240 nan 0.000 1.233 88 N N 1.373 120.180 118.700 0.178 0.000 2.503 88 N HA 0.413 5.152 4.740 -0.001 0.000 0.267 88 N C -0.304 175.253 175.510 0.080 0.000 1.214 88 N CA -0.598 52.518 53.050 0.109 0.000 0.959 88 N CB 0.529 39.038 38.487 0.036 0.000 1.142 88 N HN 0.436 nan 8.380 nan 0.000 0.455 89 K N 1.303 121.652 120.400 -0.084 0.000 2.262 89 K HA 0.205 4.525 4.320 -0.001 0.000 0.282 89 K C 0.162 176.585 176.600 -0.296 0.000 1.066 89 K CA -0.439 55.648 56.287 -0.333 0.000 0.901 89 K CB 1.439 33.653 32.500 -0.478 0.000 1.089 89 K HN 0.278 nan 8.250 nan 0.000 0.476 90 V N 2.033 121.743 119.914 -0.341 0.000 2.500 90 V HA -0.045 4.075 4.120 -0.001 0.000 0.243 90 V C 0.551 176.237 176.094 -0.681 0.000 1.039 90 V CA 0.814 62.829 62.300 -0.475 0.000 1.053 90 V CB -0.344 31.199 31.823 -0.467 0.000 0.695 90 V HN 0.714 nan 8.190 nan 0.000 0.463 91 H N -0.760 118.161 119.070 -0.250 0.000 2.894 91 H HA 0.758 5.314 4.556 -0.001 0.000 0.367 91 H C -0.711 174.416 175.328 -0.334 0.000 1.144 91 H CA -0.177 55.722 56.048 -0.248 0.000 1.180 91 H CB 2.073 31.707 29.762 -0.214 0.000 1.758 91 H HN 0.274 nan 8.280 nan 0.000 0.541 92 A N 3.530 126.253 122.820 -0.162 0.000 2.335 92 A HA 0.630 4.949 4.320 -0.001 0.000 0.304 92 A C -0.612 176.854 177.584 -0.198 0.000 1.118 92 A CA -0.612 51.282 52.037 -0.237 0.000 0.757 92 A CB 0.438 19.299 19.000 -0.231 0.000 1.188 92 A HN 0.575 nan 8.150 nan 0.000 0.460 93 I N 3.759 124.186 120.570 -0.238 0.000 2.448 93 I HA 0.287 4.456 4.170 -0.001 0.000 0.281 93 I C -2.648 173.324 176.117 -0.242 0.000 1.027 93 I CA -2.085 59.040 61.300 -0.292 0.000 1.111 93 I CB 2.369 40.048 38.000 -0.535 0.000 1.236 93 I HN 0.345 nan 8.210 nan 0.000 0.452 94 P HA 0.228 nan 4.420 nan 0.000 0.271 94 P C -0.766 176.491 177.300 -0.072 0.000 1.220 94 P CA 0.154 63.196 63.100 -0.096 0.000 0.768 94 P CB 0.613 32.276 31.700 -0.062 0.000 0.848 95 L N 3.588 124.782 121.223 -0.049 0.000 2.334 95 L HA 0.461 4.800 4.340 -0.001 0.000 0.270 95 L C 1.668 178.546 176.870 0.013 0.000 1.018 95 L CA -0.778 54.069 54.840 0.012 0.000 0.811 95 L CB 1.258 43.320 42.059 0.006 0.000 1.271 95 L HN 0.286 nan 8.230 nan 0.000 0.443 96 R N -0.367 120.160 120.500 0.045 0.000 2.276 96 R HA 0.079 4.418 4.340 -0.001 0.000 0.203 96 R C 0.255 176.557 176.300 0.004 0.000 1.017 96 R CA 0.241 56.357 56.100 0.025 0.000 1.010 96 R CB 0.260 30.584 30.300 0.040 0.000 0.900 96 R HN 0.542 nan 8.270 nan 0.000 0.469 97 S N -1.442 114.250 115.700 -0.013 0.000 2.564 97 S HA 0.277 4.746 4.470 -0.001 0.000 0.274 97 S C 0.272 174.766 174.600 -0.177 0.000 1.124 97 S CA -0.808 57.353 58.200 -0.064 0.000 0.869 97 S CB 2.054 65.278 63.200 0.041 0.000 1.105 97 S HN 0.040 nan 8.310 nan 0.000 0.472 98 S N 1.602 117.020 115.700 -0.469 0.000 2.503 98 S HA 0.115 4.584 4.470 -0.001 0.000 0.217 98 S C -0.112 174.219 174.600 -0.449 0.000 0.999 98 S CA -0.034 57.802 58.200 -0.606 0.000 0.914 98 S CB -0.160 62.433 63.200 -1.012 0.000 0.782 98 S HN 0.775 nan 8.310 nan 0.000 0.520 99 W N 2.954 124.336 121.300 0.137 0.000 1.738 99 W HA 0.514 5.173 4.660 -0.001 0.000 0.399 99 W C -0.880 175.647 176.519 0.014 0.000 0.744 99 W CA -0.748 56.647 57.345 0.083 0.000 1.695 99 W CB -0.219 29.239 29.460 -0.004 0.000 1.820 99 W HN -0.173 nan 8.180 nan 0.000 0.262 100 V N 4.030 124.082 119.914 0.230 0.000 2.407 100 V HA 0.150 4.269 4.120 -0.001 0.000 0.278 100 V C 0.879 177.000 176.094 0.044 0.000 1.037 100 V CA -0.346 62.043 62.300 0.148 0.000 0.900 100 V CB 1.508 33.432 31.823 0.169 0.000 0.983 100 V HN 0.570 nan 8.190 nan 0.000 0.459 101 M N 2.144 121.738 119.600 -0.010 0.000 2.486 101 M HA 0.153 4.632 4.480 -0.001 0.000 0.264 101 M C 0.793 177.102 176.300 0.015 0.000 1.125 101 M CA 0.788 56.045 55.300 -0.072 0.000 1.144 101 M CB 0.572 33.119 32.600 -0.087 0.000 1.353 101 M HN 0.708 nan 8.290 nan 0.000 0.466 102 T N -0.170 114.414 114.554 0.050 0.000 2.792 102 T HA 0.543 4.893 4.350 -0.001 0.000 0.303 102 T C -2.019 172.731 174.700 0.082 0.000 1.310 102 T CA -0.802 61.335 62.100 0.062 0.000 1.007 102 T CB 1.877 70.762 68.868 0.029 0.000 1.335 102 T HN 0.401 nan 8.240 nan 0.000 0.504 103 C N 1.992 121.351 119.300 0.099 0.000 2.716 103 C HA 0.950 5.409 4.460 -0.001 0.000 0.366 103 C C -0.107 174.994 174.990 0.184 0.000 1.073 103 C CA -0.782 58.319 59.018 0.138 0.000 1.260 103 C CB -0.082 27.750 27.740 0.154 0.000 1.755 103 C HN 1.154 nan 8.230 nan 0.000 0.475 104 A N 2.656 125.609 122.820 0.222 0.000 2.294 104 A HA 0.878 5.198 4.320 -0.001 0.000 0.330 104 A C -1.568 176.400 177.584 0.641 0.000 1.133 104 A CA -0.446 51.811 52.037 0.366 0.000 0.836 104 A CB 1.124 20.265 19.000 0.236 0.000 1.190 104 A HN 1.327 nan 8.150 nan 0.000 0.492 105 Y N 0.692 121.438 120.300 0.744 0.000 2.346 105 Y HA 0.539 5.089 4.550 -0.000 0.000 0.332 105 Y C 0.335 176.366 175.900 0.218 0.000 0.985 105 Y CA -0.921 57.404 58.100 0.375 0.000 1.112 105 Y CB 1.322 39.903 38.460 0.200 0.000 1.170 105 Y HN 0.963 nan 8.280 nan 0.000 0.447 106 A N 8.178 131.010 122.820 0.020 0.000 2.511 106 A HA 0.265 4.584 4.320 -0.001 0.000 0.242 106 A C -1.585 176.049 177.584 0.084 0.000 1.069 106 A CA -0.842 51.018 52.037 -0.296 0.000 0.763 106 A CB -0.093 18.491 19.000 -0.694 0.000 1.001 106 A HN 0.661 nan 8.150 nan 0.000 0.498 107 P HA -0.136 nan 4.420 nan 0.000 0.226 107 P C 0.965 178.284 177.300 0.032 0.000 1.146 107 P CA 1.719 64.862 63.100 0.071 0.000 0.773 107 P CB 0.073 31.831 31.700 0.096 0.000 0.772 108 S N -2.349 113.372 115.700 0.035 0.000 2.511 108 S HA 0.338 4.807 4.470 -0.001 0.000 0.214 108 S C 1.768 176.391 174.600 0.039 0.000 0.997 108 S CA 0.530 58.749 58.200 0.030 0.000 0.908 108 S CB -0.788 62.437 63.200 0.041 0.000 0.803 108 S HN 0.264 nan 8.310 nan 0.000 0.504 109 G N 2.218 111.078 108.800 0.100 0.000 2.184 109 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.264 109 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.264 109 G C 0.780 175.734 174.900 0.090 0.000 0.975 109 G CA 0.476 45.722 45.100 0.243 0.000 0.642 109 G HN 0.511 nan 8.290 nan 0.000 0.536 110 N N -0.496 118.183 118.700 -0.035 0.000 2.216 110 N HA 0.118 4.857 4.740 -0.001 0.000 0.183 110 N C 0.542 175.739 175.510 -0.522 0.000 1.017 110 N CA 1.218 54.120 53.050 -0.247 0.000 0.861 110 N CB -0.092 38.279 38.487 -0.193 0.000 0.986 110 N HN 0.608 nan 8.380 nan 0.000 0.428 111 Y N -1.451 118.716 120.300 -0.222 0.000 2.605 111 Y HA 0.638 5.187 4.550 -0.001 0.000 0.343 111 Y C -0.198 175.471 175.900 -0.385 0.000 1.036 111 Y CA -0.975 56.959 58.100 -0.277 0.000 1.065 111 Y CB 1.934 40.223 38.460 -0.286 0.000 1.288 111 Y HN -0.411 nan 8.280 nan 0.000 0.481 112 V N 0.721 120.660 119.914 0.042 0.000 3.049 112 V HA 0.914 5.033 4.120 -0.001 0.000 0.309 112 V C -1.145 175.215 176.094 0.443 0.000 1.148 112 V CA -0.639 61.712 62.300 0.085 0.000 0.990 112 V CB 2.060 33.759 31.823 -0.206 0.000 1.039 112 V HN 0.928 nan 8.190 nan 0.000 0.430 113 A N 2.671 125.784 122.820 0.489 0.000 2.532 113 A HA 1.033 5.352 4.320 -0.001 0.000 0.290 113 A C -0.713 176.992 177.584 0.201 0.000 1.143 113 A CA -0.069 52.155 52.037 0.311 0.000 0.728 113 A CB 1.796 20.835 19.000 0.065 0.000 1.317 113 A HN 2.037 nan 8.150 nan 0.000 0.414 114 C N -1.698 117.682 119.300 0.132 0.000 3.312 114 C HA 1.017 5.476 4.460 -0.001 0.000 0.332 114 C C -0.042 174.978 174.990 0.050 0.000 1.340 114 C CA 0.000 59.082 59.018 0.105 0.000 1.265 114 C CB 1.138 28.968 27.740 0.150 0.000 1.563 114 C HN 2.423 nan 8.230 nan 0.000 0.471 115 G N -0.667 108.162 108.800 0.048 0.000 2.601 115 G HA2 0.954 4.913 3.960 -0.001 0.000 0.291 115 G HA3 0.954 4.913 3.960 -0.001 0.000 0.291 115 G C -0.560 174.377 174.900 0.061 0.000 1.456 115 G CA 0.227 45.347 45.100 0.034 0.000 0.804 115 G HN 2.333 nan 8.290 nan 0.000 0.499 116 G N -1.505 107.344 108.800 0.080 0.000 2.635 116 G HA2 0.392 4.352 3.960 -0.001 0.000 0.194 116 G HA3 0.392 4.352 3.960 -0.001 0.000 0.194 116 G C 0.614 175.597 174.900 0.138 0.000 1.198 116 G CA -0.286 44.870 45.100 0.094 0.000 0.972 116 G HN 0.841 nan 8.290 nan 0.000 0.520 117 L N 1.980 123.289 121.223 0.144 0.000 2.549 117 L HA 0.031 4.370 4.340 -0.001 0.000 0.230 117 L C 2.116 179.078 176.870 0.154 0.000 1.162 117 L CA 1.490 56.423 54.840 0.154 0.000 0.834 117 L CB -0.357 41.768 42.059 0.110 0.000 0.947 117 L HN 0.668 nan 8.230 nan 0.000 0.452 118 D N -0.970 119.514 120.400 0.141 0.000 2.363 118 D HA -0.178 4.462 4.640 -0.001 0.000 0.220 118 D C 0.465 176.816 176.300 0.084 0.000 0.994 118 D CA 0.298 54.362 54.000 0.107 0.000 0.890 118 D CB -0.245 40.607 40.800 0.087 0.000 0.906 118 D HN 0.454 nan 8.370 nan 0.000 0.530 119 N N -0.184 118.577 118.700 0.101 0.000 2.815 119 N HA -0.171 4.569 4.740 -0.001 0.000 0.247 119 N C -0.321 175.232 175.510 0.071 0.000 1.030 119 N CA 0.650 53.759 53.050 0.098 0.000 0.881 119 N CB -0.940 37.603 38.487 0.095 0.000 1.134 119 N HN 0.417 nan 8.380 nan 0.000 0.582 120 I N 0.237 120.818 120.570 0.018 0.000 2.603 120 I HA 0.274 4.443 4.170 -0.001 0.000 0.300 120 I C 0.311 176.354 176.117 -0.122 0.000 1.017 120 I CA -0.762 60.495 61.300 -0.072 0.000 1.098 120 I CB 2.289 40.246 38.000 -0.072 0.000 1.279 120 I HN -0.005 nan 8.210 nan 0.000 0.437 121 C N 4.703 123.837 119.300 -0.276 0.000 2.203 121 C HA 0.475 4.935 4.460 -0.001 0.000 0.325 121 C C 0.486 175.301 174.990 -0.292 0.000 1.156 121 C CA -0.298 58.543 59.018 -0.295 0.000 1.597 121 C CB -1.022 26.429 27.740 -0.481 0.000 2.148 121 C HN 0.772 nan 8.230 nan 0.000 0.472 122 S N 5.680 121.273 115.700 -0.178 0.000 2.545 122 S HA 0.574 5.044 4.470 -0.001 0.000 0.275 122 S C -0.312 174.139 174.600 -0.248 0.000 1.299 122 S CA -0.163 57.893 58.200 -0.240 0.000 1.048 122 S CB 0.593 63.686 63.200 -0.178 0.000 0.938 122 S HN 0.714 nan 8.310 nan 0.000 0.496 123 I N 2.826 123.174 120.570 -0.370 0.000 2.465 123 I HA 0.427 4.597 4.170 -0.001 0.000 0.291 123 I C -1.303 174.619 176.117 -0.325 0.000 1.014 123 I CA -0.705 60.499 61.300 -0.160 0.000 1.093 123 I CB 1.410 39.376 38.000 -0.056 0.000 1.267 123 I HN 0.559 nan 8.210 nan 0.000 0.431 124 Y N 3.565 123.945 120.300 0.132 0.000 2.468 124 Y HA 0.333 4.883 4.550 -0.001 0.000 0.342 124 Y C 0.107 176.050 175.900 0.073 0.000 1.021 124 Y CA -0.744 57.392 58.100 0.060 0.000 1.079 124 Y CB 1.569 40.006 38.460 -0.038 0.000 1.226 124 Y HN 0.469 nan 8.280 nan 0.000 0.460 125 N N 3.028 121.791 118.700 0.104 0.000 2.426 125 N HA 0.301 5.041 4.740 -0.001 0.000 0.257 125 N C 0.115 175.458 175.510 -0.278 0.000 1.002 125 N CA -0.161 52.768 53.050 -0.201 0.000 0.942 125 N CB 0.716 39.116 38.487 -0.145 0.000 1.112 125 N HN 0.712 nan 8.380 nan 0.000 0.499 126 L N 2.776 123.757 121.223 -0.404 0.000 2.168 126 L HA 0.114 4.454 4.340 -0.001 0.000 0.203 126 L C 0.469 177.158 176.870 -0.302 0.000 1.078 126 L CA 0.621 55.180 54.840 -0.468 0.000 0.780 126 L CB -0.149 41.630 42.059 -0.466 0.000 0.939 126 L HN 0.406 nan 8.230 nan 0.000 0.451 127 K N 2.433 122.681 120.400 -0.253 0.000 2.268 127 K HA 0.426 4.745 4.320 -0.001 0.000 0.276 127 K C -0.657 175.857 176.600 -0.143 0.000 1.080 127 K CA 0.106 56.307 56.287 -0.143 0.000 0.910 127 K CB 1.036 33.464 32.500 -0.119 0.000 1.163 127 K HN 0.123 nan 8.250 nan 0.000 0.465 128 T N -1.464 113.035 114.554 -0.091 0.000 2.827 128 T HA 0.242 4.592 4.350 -0.001 0.000 0.328 128 T C 0.722 175.398 174.700 -0.039 0.000 1.598 128 T CA -1.038 61.020 62.100 -0.069 0.000 1.043 128 T CB 2.071 70.891 68.868 -0.080 0.000 1.447 128 T HN 0.522 nan 8.240 nan 0.000 0.491 129 R N 0.569 121.052 120.500 -0.028 0.000 2.075 129 R HA 0.010 4.349 4.340 -0.001 0.000 0.232 129 R C 0.801 177.090 176.300 -0.018 0.000 1.126 129 R CA 1.378 57.466 56.100 -0.019 0.000 0.963 129 R CB 0.064 30.356 30.300 -0.014 0.000 0.858 129 R HN 0.778 nan 8.270 nan 0.000 0.435 130 E N 0.746 120.934 120.200 -0.020 0.000 2.136 130 E HA 0.162 4.511 4.350 -0.001 0.000 0.246 130 E C -0.836 175.748 176.600 -0.027 0.000 1.017 130 E CA -0.482 55.907 56.400 -0.018 0.000 0.883 130 E CB 0.583 30.276 29.700 -0.012 0.000 1.199 130 E HN 0.438 nan 8.360 nan 0.000 0.447 131 G N 3.145 111.927 108.800 -0.030 0.000 2.391 131 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.234 131 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.234 131 G C -0.121 174.753 174.900 -0.044 0.000 1.284 131 G CA -0.292 44.778 45.100 -0.049 0.000 0.873 131 G HN 0.587 nan 8.290 nan 0.000 0.549 132 N N 1.076 119.738 118.700 -0.063 0.000 2.408 132 N HA 0.363 5.102 4.740 -0.001 0.000 0.280 132 N C 0.087 175.608 175.510 0.019 0.000 1.002 132 N CA -0.651 52.396 53.050 -0.004 0.000 0.907 132 N CB 1.842 40.343 38.487 0.023 0.000 1.161 132 N HN 0.129 nan 8.380 nan 0.000 0.488 133 V N 3.830 123.781 119.914 0.062 0.000 3.392 133 V HA 0.171 4.290 4.120 -0.001 0.000 0.285 133 V C 1.710 177.899 176.094 0.159 0.000 1.582 133 V CA 0.043 62.363 62.300 0.033 0.000 1.034 133 V CB 0.333 32.130 31.823 -0.042 0.000 0.846 133 V HN 0.620 nan 8.190 nan 0.000 0.431 134 R N -0.009 120.603 120.500 0.187 0.000 2.074 134 R HA 0.474 4.813 4.340 -0.001 0.000 0.218 134 R C -0.252 176.156 176.300 0.179 0.000 1.137 134 R CA 0.830 57.030 56.100 0.168 0.000 0.998 134 R CB 0.786 31.126 30.300 0.066 0.000 0.895 134 R HN 0.210 nan 8.270 nan 0.000 0.442 135 V N -0.873 119.061 119.914 0.034 0.000 2.444 135 V HA -0.138 3.982 4.120 -0.001 0.000 0.277 135 V C -0.060 175.948 176.094 -0.144 0.000 1.779 135 V CA -0.130 62.001 62.300 -0.282 0.000 0.781 135 V CB 1.444 33.081 31.823 -0.312 0.000 1.322 135 V HN 0.230 nan 8.190 nan 0.000 0.396 136 S N 3.214 118.817 115.700 -0.161 0.000 2.444 136 S HA 0.433 4.902 4.470 -0.001 0.000 0.223 136 S C 0.644 175.193 174.600 -0.085 0.000 1.054 136 S CA 0.946 59.119 58.200 -0.045 0.000 0.947 136 S CB 0.181 63.424 63.200 0.073 0.000 0.850 136 S HN 0.673 nan 8.310 nan 0.000 0.527 137 R N 0.630 121.041 120.500 -0.149 0.000 2.774 137 R HA 0.560 4.900 4.340 -0.001 0.000 0.272 137 R C -1.776 174.396 176.300 -0.212 0.000 1.000 137 R CA -0.427 55.583 56.100 -0.150 0.000 0.906 137 R CB 1.658 31.877 30.300 -0.135 0.000 1.227 137 R HN 0.162 nan 8.270 nan 0.000 0.468 138 E N 2.357 122.446 120.200 -0.185 0.000 2.460 138 E HA 0.234 4.583 4.350 -0.001 0.000 0.249 138 E C -0.763 175.697 176.600 -0.233 0.000 0.962 138 E CA -0.266 56.010 56.400 -0.207 0.000 0.787 138 E CB 1.157 30.770 29.700 -0.145 0.000 1.341 138 E HN 0.332 nan 8.360 nan 0.000 0.407 139 L N 2.739 123.723 121.223 -0.397 0.000 2.536 139 L HA 0.238 4.577 4.340 -0.001 0.000 0.282 139 L C 0.406 176.921 176.870 -0.592 0.000 1.174 139 L CA -0.127 54.313 54.840 -0.668 0.000 0.989 139 L CB -0.240 40.990 42.059 -1.382 0.000 1.311 139 L HN 0.388 nan 8.230 nan 0.000 0.455 140 A N 2.134 124.844 122.820 -0.184 0.000 2.301 140 A HA 0.808 5.128 4.320 -0.001 0.000 0.312 140 A C 0.849 178.554 177.584 0.202 0.000 1.182 140 A CA 0.431 52.458 52.037 -0.017 0.000 0.826 140 A CB 1.351 20.352 19.000 0.002 0.000 1.134 140 A HN 0.805 nan 8.150 nan 0.000 0.501 141 G N 0.394 109.322 108.800 0.213 0.000 4.040 141 G HA2 0.016 3.976 3.960 -0.001 0.000 0.192 141 G HA3 0.016 3.976 3.960 -0.001 0.000 0.192 141 G C 0.047 175.016 174.900 0.114 0.000 0.963 141 G CA -0.413 44.798 45.100 0.185 0.000 0.886 141 G HN 0.738 nan 8.290 nan 0.000 0.333 142 H N 2.283 121.498 119.070 0.241 0.000 3.034 142 H HA 0.267 4.822 4.556 -0.001 0.000 0.324 142 H C 1.088 176.446 175.328 0.051 0.000 1.015 142 H CA 1.319 57.441 56.048 0.124 0.000 1.429 142 H CB 1.208 31.045 29.762 0.126 0.000 1.429 142 H HN 0.304 nan 8.280 nan 0.000 0.585 143 T N 0.915 115.561 114.554 0.152 0.000 3.330 143 T HA 0.417 4.767 4.350 -0.001 0.000 0.249 143 T C 0.828 175.536 174.700 0.013 0.000 0.980 143 T CA -0.192 61.948 62.100 0.067 0.000 0.920 143 T CB -0.202 68.691 68.868 0.041 0.000 1.065 143 T HN 0.667 nan 8.240 nan 0.000 0.588 144 G N 0.870 109.665 108.800 -0.008 0.000 2.646 144 G HA2 0.485 4.444 3.960 -0.001 0.000 0.291 144 G HA3 0.485 4.444 3.960 -0.001 0.000 0.291 144 G C -0.948 173.863 174.900 -0.147 0.000 1.445 144 G CA -1.237 43.773 45.100 -0.150 0.000 0.814 144 G HN 0.369 nan 8.290 nan 0.000 0.495 145 Y N -0.332 119.962 120.300 -0.010 0.000 2.788 145 Y HA 0.446 4.996 4.550 -0.001 0.000 0.341 145 Y C 0.284 176.156 175.900 -0.046 0.000 1.258 145 Y CA -1.197 56.893 58.100 -0.017 0.000 1.503 145 Y CB 0.426 38.867 38.460 -0.032 0.000 1.325 145 Y HN 0.377 nan 8.280 nan 0.000 0.614 146 L N 4.267 125.600 121.223 0.182 0.000 2.283 146 L HA 0.219 4.559 4.340 -0.001 0.000 0.287 146 L C 1.097 178.056 176.870 0.148 0.000 1.073 146 L CA 0.660 55.548 54.840 0.081 0.000 0.822 146 L CB 0.663 42.749 42.059 0.045 0.000 1.186 146 L HN 0.975 nan 8.230 nan 0.000 0.436 147 S N 2.725 118.504 115.700 0.132 0.000 2.421 147 S HA 0.078 4.547 4.470 -0.001 0.000 0.224 147 S C 0.639 175.264 174.600 0.042 0.000 1.035 147 S CA 0.120 58.398 58.200 0.131 0.000 0.953 147 S CB -0.022 63.278 63.200 0.168 0.000 0.810 147 S HN 0.620 nan 8.310 nan 0.000 0.497 148 C N 0.688 119.994 119.300 0.009 0.000 3.285 148 C HA 0.779 5.238 4.460 -0.001 0.000 0.325 148 C C -1.606 173.356 174.990 -0.047 0.000 1.304 148 C CA -0.531 58.480 59.018 -0.011 0.000 1.319 148 C CB 0.873 28.613 27.740 -0.000 0.000 1.640 148 C HN 0.991 nan 8.230 nan 0.000 0.477 149 C N 3.962 123.217 119.300 -0.077 0.000 3.090 149 C HA 0.902 5.362 4.460 -0.001 0.000 0.347 149 C C -1.456 173.442 174.990 -0.155 0.000 1.147 149 C CA -0.625 58.311 59.018 -0.137 0.000 1.305 149 C CB 1.550 29.181 27.740 -0.182 0.000 1.692 149 C HN 1.013 nan 8.230 nan 0.000 0.506 150 R N 1.876 122.269 120.500 -0.177 0.000 2.533 150 R HA 0.501 4.840 4.340 -0.001 0.000 0.288 150 R C -1.345 174.915 176.300 -0.067 0.000 1.039 150 R CA -0.502 55.546 56.100 -0.087 0.000 0.909 150 R CB 1.575 31.843 30.300 -0.053 0.000 1.195 150 R HN 0.832 nan 8.270 nan 0.000 0.438 151 F N 2.202 122.180 119.950 0.046 0.000 2.506 151 F HA 0.107 4.633 4.527 -0.000 0.000 0.351 151 F C 1.858 177.689 175.800 0.051 0.000 1.136 151 F CA 0.216 58.251 58.000 0.058 0.000 1.298 151 F CB 0.722 39.792 39.000 0.118 0.000 1.145 151 F HN 0.386 nan 8.300 nan 0.000 0.593 152 L N 0.830 122.196 121.223 0.239 0.000 2.500 152 L HA 0.185 4.524 4.340 -0.001 0.000 0.219 152 L C 0.007 176.976 176.870 0.164 0.000 1.057 152 L CA 0.277 55.206 54.840 0.149 0.000 0.854 152 L CB 0.034 42.145 42.059 0.088 0.000 1.078 152 L HN 0.714 nan 8.230 nan 0.000 0.480 153 D N -3.043 117.483 120.400 0.210 0.000 2.879 153 D HA -0.033 4.607 4.640 -0.001 0.000 0.346 153 D C -0.554 175.853 176.300 0.179 0.000 1.390 153 D CA -0.390 53.705 54.000 0.158 0.000 0.838 153 D CB 0.633 41.497 40.800 0.105 0.000 1.416 153 D HN -0.299 nan 8.370 nan 0.000 0.493 154 D N -0.675 119.789 120.400 0.107 0.000 2.263 154 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 154 D C 1.227 177.492 176.300 -0.058 0.000 0.971 154 D CA 1.374 55.398 54.000 0.040 0.000 0.867 154 D CB -0.178 40.694 40.800 0.120 0.000 0.929 154 D HN 0.414 nan 8.370 nan 0.000 0.492 155 N N -0.988 117.725 118.700 0.023 0.000 2.273 155 N HA 0.024 4.763 4.740 -0.001 0.000 0.192 155 N C -0.457 175.076 175.510 0.038 0.000 1.132 155 N CA 0.083 53.133 53.050 0.000 0.000 0.887 155 N CB 0.655 39.148 38.487 0.010 0.000 1.048 155 N HN -0.031 nan 8.380 nan 0.000 0.490 156 Q N 0.477 120.326 119.800 0.082 0.000 2.365 156 Q HA 0.472 4.811 4.340 -0.001 0.000 0.269 156 Q C -1.455 174.580 176.000 0.059 0.000 1.061 156 Q CA -0.671 55.177 55.803 0.074 0.000 0.816 156 Q CB 3.101 31.881 28.738 0.070 0.000 1.325 156 Q HN 0.210 nan 8.270 nan 0.000 0.446 157 I N 0.905 121.472 120.570 -0.006 0.000 2.775 157 I HA 0.425 4.595 4.170 -0.001 0.000 0.295 157 I C -1.600 174.494 176.117 -0.038 0.000 1.287 157 I CA -0.990 60.219 61.300 -0.153 0.000 1.029 157 I CB 1.987 39.677 38.000 -0.517 0.000 1.282 157 I HN 0.394 nan 8.210 nan 0.000 0.426 158 V N 4.794 124.625 119.914 -0.139 0.000 2.532 158 V HA 0.661 4.780 4.120 -0.001 0.000 0.295 158 V C -0.016 176.012 176.094 -0.110 0.000 1.041 158 V CA -0.318 61.886 62.300 -0.159 0.000 0.926 158 V CB 1.740 33.206 31.823 -0.595 0.000 0.992 158 V HN 0.815 nan 8.190 nan 0.000 0.457 159 T N 0.245 114.847 114.554 0.079 0.000 2.916 159 T HA 0.647 4.996 4.350 -0.001 0.000 0.298 159 T C -0.372 174.376 174.700 0.081 0.000 1.031 159 T CA -0.592 61.566 62.100 0.097 0.000 0.993 159 T CB 1.682 70.681 68.868 0.218 0.000 1.045 159 T HN 0.775 nan 8.240 nan 0.000 0.454 160 S N 2.039 117.719 115.700 -0.034 0.000 2.617 160 S HA 0.840 5.310 4.470 -0.001 0.000 0.283 160 S C -0.110 174.354 174.600 -0.227 0.000 1.189 160 S CA -0.755 57.392 58.200 -0.088 0.000 1.036 160 S CB 1.515 64.699 63.200 -0.027 0.000 1.014 160 S HN 1.174 nan 8.310 nan 0.000 0.522 161 S N -0.123 115.377 115.700 -0.333 0.000 2.607 161 S HA 0.634 5.103 4.470 -0.001 0.000 0.273 161 S C 0.845 175.175 174.600 -0.449 0.000 1.148 161 S CA -0.253 57.680 58.200 -0.446 0.000 0.833 161 S CB 0.931 63.636 63.200 -0.824 0.000 1.130 161 S HN 1.124 nan 8.310 nan 0.000 0.470 162 G N 1.025 109.339 108.800 -0.810 0.000 2.776 162 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.209 162 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.209 162 G C 0.636 175.234 174.900 -0.504 0.000 1.145 162 G CA 0.792 45.252 45.100 -1.066 0.000 0.791 162 G HN 0.856 nan 8.290 nan 0.000 0.530 163 D N -0.963 119.234 120.400 -0.338 0.000 2.319 163 D HA 0.060 4.700 4.640 -0.001 0.000 0.230 163 D C 0.969 177.221 176.300 -0.079 0.000 1.094 163 D CA 0.572 54.481 54.000 -0.151 0.000 0.856 163 D CB -0.468 40.299 40.800 -0.055 0.000 0.915 163 D HN 0.052 nan 8.370 nan 0.000 0.517 164 T N -1.654 112.842 114.554 -0.098 0.000 5.979 164 T HA -0.142 4.207 4.350 -0.001 0.000 0.273 164 T C 0.266 175.002 174.700 0.060 0.000 2.195 164 T CA 1.434 63.533 62.100 -0.001 0.000 3.693 164 T CB -1.874 67.017 68.868 0.037 0.000 0.944 164 T HN 0.557 nan 8.240 nan 0.000 1.117 165 T N -0.131 114.425 114.554 0.004 0.000 2.932 165 T HA 0.730 5.079 4.350 -0.001 0.000 0.289 165 T C 0.062 174.764 174.700 0.003 0.000 1.039 165 T CA -0.754 61.377 62.100 0.051 0.000 1.024 165 T CB 2.272 71.209 68.868 0.115 0.000 1.090 165 T HN 0.325 nan 8.240 nan 0.000 0.496 166 C N 1.116 120.448 119.300 0.053 0.000 2.667 166 C HA 1.023 5.483 4.460 -0.001 0.000 0.323 166 C C -0.004 175.147 174.990 0.269 0.000 1.214 166 C CA -0.322 58.745 59.018 0.082 0.000 1.721 166 C CB 1.063 28.749 27.740 -0.091 0.000 2.275 166 C HN 1.227 nan 8.230 nan 0.000 0.491 167 A N 1.362 124.374 122.820 0.321 0.000 2.594 167 A HA 0.715 5.034 4.320 -0.001 0.000 0.296 167 A C -1.823 175.821 177.584 0.101 0.000 1.061 167 A CA -0.380 51.745 52.037 0.147 0.000 0.689 167 A CB 0.949 19.801 19.000 -0.246 0.000 1.280 167 A HN 0.887 nan 8.150 nan 0.000 0.406 168 L N 1.097 122.305 121.223 -0.026 0.000 2.282 168 L HA 0.892 5.231 4.340 -0.001 0.000 0.288 168 L C -1.466 175.300 176.870 -0.173 0.000 1.033 168 L CA -0.305 54.555 54.840 0.033 0.000 0.807 168 L CB 0.430 42.560 42.059 0.118 0.000 1.209 168 L HN 0.650 nan 8.230 nan 0.000 0.423 169 W N 3.047 124.300 121.300 -0.078 0.000 2.706 169 W HA 0.416 5.075 4.660 -0.001 0.000 0.346 169 W C -0.323 176.147 176.519 -0.081 0.000 1.071 169 W CA -0.590 56.698 57.345 -0.096 0.000 1.206 169 W CB 1.026 30.413 29.460 -0.123 0.000 1.413 169 W HN 0.455 nan 8.180 nan 0.000 0.542 170 D N 2.880 123.377 120.400 0.161 0.000 2.485 170 D HA 0.177 4.816 4.640 -0.001 0.000 0.221 170 D C 1.202 177.544 176.300 0.069 0.000 1.112 170 D CA -0.054 53.992 54.000 0.076 0.000 0.911 170 D CB 0.604 41.423 40.800 0.032 0.000 1.019 170 D HN 0.433 nan 8.370 nan 0.000 0.516 171 I N 2.221 122.809 120.570 0.030 0.000 2.181 171 I HA -0.311 3.858 4.170 -0.001 0.000 0.247 171 I C 2.330 178.424 176.117 -0.039 0.000 1.081 171 I CA 1.161 62.440 61.300 -0.036 0.000 1.340 171 I CB -0.149 37.787 38.000 -0.106 0.000 1.036 171 I HN 0.503 nan 8.210 nan 0.000 0.417 172 E N 0.576 120.760 120.200 -0.027 0.000 2.160 172 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 172 E C 2.007 178.604 176.600 -0.005 0.000 0.991 172 E CA 2.091 58.480 56.400 -0.018 0.000 0.810 172 E CB 0.080 29.776 29.700 -0.007 0.000 0.742 172 E HN 0.664 nan 8.360 nan 0.000 0.466 173 T N -4.526 110.032 114.554 0.008 0.000 3.015 173 T HA 0.273 4.623 4.350 -0.001 0.000 0.250 173 T C 1.507 176.224 174.700 0.029 0.000 1.057 173 T CA 0.549 62.657 62.100 0.014 0.000 1.066 173 T CB 0.669 69.544 68.868 0.012 0.000 0.959 173 T HN 0.288 nan 8.240 nan 0.000 0.488 174 G N 1.208 110.040 108.800 0.053 0.000 2.148 174 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.254 174 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.254 174 G C -0.078 174.948 174.900 0.210 0.000 0.981 174 G CA -0.021 45.133 45.100 0.090 0.000 0.670 174 G HN 0.621 nan 8.290 nan 0.000 0.528 175 Q N -0.219 119.669 119.800 0.147 0.000 2.230 175 Q HA 0.388 4.728 4.340 -0.001 0.000 0.248 175 Q C 0.285 176.270 176.000 -0.026 0.000 0.915 175 Q CA -0.414 55.428 55.803 0.066 0.000 0.900 175 Q CB 1.236 29.965 28.738 -0.014 0.000 1.229 175 Q HN 0.545 nan 8.270 nan 0.000 0.439 176 Q N 1.338 120.929 119.800 -0.349 0.000 2.402 176 Q HA 0.105 4.445 4.340 -0.001 0.000 0.238 176 Q C 0.272 175.988 176.000 -0.474 0.000 1.126 176 Q CA -0.013 55.297 55.803 -0.822 0.000 0.904 176 Q CB 0.465 28.498 28.738 -1.176 0.000 1.357 176 Q HN 0.626 nan 8.270 nan 0.000 0.491 177 T N 1.445 115.795 114.554 -0.340 0.000 2.622 177 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 177 T C 0.361 174.895 174.700 -0.277 0.000 1.047 177 T CA 1.360 63.324 62.100 -0.226 0.000 1.159 177 T CB 0.121 68.910 68.868 -0.130 0.000 0.863 177 T HN 0.469 nan 8.240 nan 0.000 0.422 178 T N 1.756 116.097 114.554 -0.356 0.000 2.893 178 T HA 0.513 4.862 4.350 -0.001 0.000 0.293 178 T C -0.835 173.507 174.700 -0.597 0.000 1.027 178 T CA -0.704 61.114 62.100 -0.470 0.000 0.988 178 T CB 2.069 70.615 68.868 -0.537 0.000 1.043 178 T HN 0.010 nan 8.240 nan 0.000 0.461 179 T N 2.827 117.037 114.554 -0.574 0.000 2.791 179 T HA 0.459 4.809 4.350 -0.001 0.000 0.288 179 T C -0.607 173.824 174.700 -0.448 0.000 0.999 179 T CA -0.526 61.316 62.100 -0.429 0.000 0.952 179 T CB 0.022 68.719 68.868 -0.284 0.000 0.938 179 T HN 0.379 nan 8.240 nan 0.000 0.444 180 F N 3.531 123.348 119.950 -0.222 0.000 2.423 180 F HA 0.308 4.835 4.527 -0.001 0.000 0.356 180 F C 1.474 177.085 175.800 -0.315 0.000 1.170 180 F CA -0.877 56.883 58.000 -0.400 0.000 1.163 180 F CB 0.060 38.443 39.000 -1.027 0.000 1.318 180 F HN 0.437 nan 8.300 nan 0.000 0.569 181 T N -0.975 113.650 114.554 0.119 0.000 2.875 181 T HA 0.763 5.112 4.350 -0.001 0.000 0.284 181 T C 0.732 175.667 174.700 0.391 0.000 0.995 181 T CA -0.113 62.103 62.100 0.193 0.000 1.060 181 T CB 2.002 70.931 68.868 0.101 0.000 0.967 181 T HN 0.705 nan 8.240 nan 0.000 0.476 182 G N 0.505 109.506 108.800 0.335 0.000 4.040 182 G HA2 0.001 3.961 3.960 -0.001 0.000 0.192 182 G HA3 0.001 3.961 3.960 -0.001 0.000 0.192 182 G C 0.020 174.985 174.900 0.108 0.000 0.963 182 G CA -0.556 44.671 45.100 0.212 0.000 0.886 182 G HN 0.791 nan 8.290 nan 0.000 0.333 183 H N 1.556 120.783 119.070 0.263 0.000 2.852 183 H HA 0.306 4.861 4.556 -0.001 0.000 0.362 183 H C 1.127 176.511 175.328 0.094 0.000 1.122 183 H CA 1.485 57.627 56.048 0.156 0.000 1.419 183 H CB 1.305 31.170 29.762 0.172 0.000 1.401 183 H HN 0.327 nan 8.280 nan 0.000 0.609 184 T N -0.431 114.247 114.554 0.206 0.000 3.215 184 T HA 0.427 4.776 4.350 -0.001 0.000 0.271 184 T C 0.723 175.476 174.700 0.090 0.000 1.012 184 T CA -0.116 62.053 62.100 0.115 0.000 0.899 184 T CB 0.166 69.082 68.868 0.079 0.000 1.089 184 T HN 0.704 nan 8.240 nan 0.000 0.552 185 G N 0.028 108.887 108.800 0.098 0.000 2.623 185 G HA2 0.490 4.449 3.960 -0.001 0.000 0.290 185 G HA3 0.490 4.449 3.960 -0.001 0.000 0.290 185 G C -2.024 172.874 174.900 -0.004 0.000 1.437 185 G CA -0.979 44.145 45.100 0.039 0.000 0.798 185 G HN 0.059 nan 8.290 nan 0.000 0.488 186 D N 0.440 120.820 120.400 -0.033 0.000 2.581 186 D HA 0.211 4.850 4.640 -0.001 0.000 0.238 186 D C 0.827 177.066 176.300 -0.102 0.000 1.145 186 D CA 0.402 54.352 54.000 -0.083 0.000 0.866 186 D CB 1.091 41.878 40.800 -0.022 0.000 1.151 186 D HN 0.196 nan 8.370 nan 0.000 0.500 187 V N 4.484 124.311 119.914 -0.145 0.000 2.470 187 V HA -0.017 4.102 4.120 -0.001 0.000 0.276 187 V C 1.354 177.404 176.094 -0.073 0.000 1.040 187 V CA -0.181 62.012 62.300 -0.178 0.000 1.008 187 V CB 1.103 32.845 31.823 -0.134 0.000 0.990 187 V HN 0.513 nan 8.190 nan 0.000 0.477 188 M N 2.469 122.035 119.600 -0.057 0.000 2.466 188 M HA 0.174 4.653 4.480 -0.001 0.000 0.265 188 M C 0.829 177.134 176.300 0.009 0.000 1.122 188 M CA 0.840 56.144 55.300 0.007 0.000 1.157 188 M CB 0.239 32.833 32.600 -0.010 0.000 1.352 188 M HN 0.715 nan 8.290 nan 0.000 0.464 189 S N 0.083 115.783 115.700 -0.001 0.000 2.625 189 S HA 0.756 5.226 4.470 -0.001 0.000 0.271 189 S C -1.866 172.771 174.600 0.062 0.000 1.161 189 S CA -0.814 57.401 58.200 0.026 0.000 0.820 189 S CB 1.496 64.711 63.200 0.026 0.000 1.137 189 S HN 0.184 nan 8.310 nan 0.000 0.470 190 L N -0.117 121.159 121.223 0.088 0.000 2.518 190 L HA 0.975 5.315 4.340 -0.001 0.000 0.257 190 L C -0.863 176.109 176.870 0.171 0.000 0.980 190 L CA -0.426 54.517 54.840 0.172 0.000 0.837 190 L CB 1.433 43.600 42.059 0.180 0.000 1.410 190 L HN 0.514 nan 8.230 nan 0.000 0.410 191 S N 1.361 117.227 115.700 0.277 0.000 2.572 191 S HA 0.775 5.244 4.470 -0.001 0.000 0.274 191 S C -1.005 173.840 174.600 0.407 0.000 1.150 191 S CA -0.611 57.770 58.200 0.301 0.000 0.944 191 S CB 0.853 64.255 63.200 0.336 0.000 1.071 191 S HN 0.787 nan 8.310 nan 0.000 0.479 192 L N 3.609 124.969 121.223 0.227 0.000 2.395 192 L HA 0.602 4.942 4.340 -0.001 0.000 0.269 192 L C 0.938 177.695 176.870 -0.188 0.000 1.133 192 L CA -0.643 54.257 54.840 0.100 0.000 0.812 192 L CB 0.804 42.888 42.059 0.043 0.000 1.125 192 L HN 0.775 nan 8.230 nan 0.000 0.452 193 A N 3.688 126.191 122.820 -0.527 0.000 2.332 193 A HA 0.364 4.683 4.320 -0.001 0.000 0.258 193 A C -1.641 175.720 177.584 -0.373 0.000 1.087 193 A CA -1.165 50.253 52.037 -1.031 0.000 0.802 193 A CB 0.018 18.501 19.000 -0.862 0.000 1.042 193 A HN 0.630 nan 8.150 nan 0.000 0.489 194 P HA -0.166 nan 4.420 nan 0.000 0.218 194 P C 0.511 177.779 177.300 -0.054 0.000 1.146 194 P CA 1.733 64.778 63.100 -0.091 0.000 0.813 194 P CB 0.111 31.780 31.700 -0.052 0.000 0.778 195 D N -2.247 118.114 120.400 -0.066 0.000 2.340 195 D HA -0.033 4.607 4.640 -0.001 0.000 0.217 195 D C 0.556 176.855 176.300 -0.003 0.000 1.081 195 D CA 1.056 55.046 54.000 -0.017 0.000 0.842 195 D CB -1.181 39.619 40.800 -0.001 0.000 0.934 195 D HN 0.172 nan 8.370 nan 0.000 0.511 196 T N -1.964 112.577 114.554 -0.022 0.000 8.547 196 T HA -0.373 3.976 4.350 -0.001 0.000 0.354 196 T C 1.280 176.017 174.700 0.061 0.000 1.814 196 T CA 1.583 63.693 62.100 0.017 0.000 2.663 196 T CB -2.100 66.792 68.868 0.040 0.000 2.776 196 T HN 0.410 nan 8.240 nan 0.000 1.256 197 R N 0.339 120.873 120.500 0.057 0.000 2.236 197 R HA 0.448 4.788 4.340 -0.001 0.000 0.208 197 R C 0.946 177.331 176.300 0.142 0.000 1.036 197 R CA 0.832 56.990 56.100 0.097 0.000 1.001 197 R CB 0.051 30.398 30.300 0.078 0.000 0.896 197 R HN 0.497 nan 8.270 nan 0.000 0.464 198 L N -0.369 120.928 121.223 0.123 0.000 2.359 198 L HA 0.570 4.909 4.340 -0.001 0.000 0.256 198 L C -1.035 175.977 176.870 0.236 0.000 1.026 198 L CA -1.432 53.513 54.840 0.175 0.000 0.828 198 L CB 2.058 44.204 42.059 0.145 0.000 1.406 198 L HN -0.113 nan 8.230 nan 0.000 0.413 199 F N -0.325 119.706 119.950 0.135 0.000 2.665 199 F HA 0.749 5.276 4.527 -0.001 0.000 0.308 199 F C -1.786 174.202 175.800 0.315 0.000 1.112 199 F CA -0.953 57.158 58.000 0.186 0.000 0.972 199 F CB 1.110 40.127 39.000 0.029 0.000 1.295 199 F HN 0.188 nan 8.300 nan 0.000 0.440 200 V N 2.530 122.617 119.914 0.289 0.000 2.850 200 V HA 0.908 5.027 4.120 -0.001 0.000 0.315 200 V C -0.874 175.271 176.094 0.085 0.000 1.064 200 V CA 0.188 62.427 62.300 -0.101 0.000 0.979 200 V CB 2.140 33.508 31.823 -0.757 0.000 1.039 200 V HN 1.348 nan 8.190 nan 0.000 0.452 201 S N 3.264 119.033 115.700 0.115 0.000 2.540 201 S HA 0.831 5.301 4.470 -0.001 0.000 0.275 201 S C -0.451 174.244 174.600 0.158 0.000 1.123 201 S CA -0.171 58.176 58.200 0.245 0.000 0.907 201 S CB 1.553 65.043 63.200 0.482 0.000 1.081 201 S HN 1.382 nan 8.310 nan 0.000 0.476 202 G N 0.377 109.199 108.800 0.036 0.000 2.388 202 G HA2 0.807 4.767 3.960 -0.001 0.000 0.330 202 G HA3 0.807 4.767 3.960 -0.001 0.000 0.330 202 G C -0.478 174.318 174.900 -0.173 0.000 1.142 202 G CA -0.555 44.529 45.100 -0.026 0.000 0.908 202 G HN 1.283 nan 8.290 nan 0.000 0.473 203 A N 0.296 122.976 122.820 -0.233 0.000 2.530 203 A HA 0.545 4.864 4.320 -0.001 0.000 0.288 203 A C 0.507 178.031 177.584 -0.101 0.000 1.172 203 A CA -0.451 51.415 52.037 -0.285 0.000 0.733 203 A CB 0.716 19.309 19.000 -0.678 0.000 1.320 203 A HN 0.925 nan 8.150 nan 0.000 0.419 204 C N 1.160 120.422 119.300 -0.064 0.000 2.507 204 C HA 0.123 4.582 4.460 -0.001 0.000 0.301 204 C C 0.861 175.863 174.990 0.021 0.000 1.351 204 C CA 0.696 59.708 59.018 -0.010 0.000 1.650 204 C CB -2.076 25.667 27.740 0.004 0.000 1.676 204 C HN 0.774 nan 8.230 nan 0.000 0.594 205 D N -0.617 119.809 120.400 0.042 0.000 2.440 205 D HA 0.267 4.906 4.640 -0.001 0.000 0.216 205 D C 1.136 177.491 176.300 0.093 0.000 1.150 205 D CA 0.565 54.614 54.000 0.080 0.000 0.832 205 D CB -0.257 40.620 40.800 0.128 0.000 0.992 205 D HN 0.233 nan 8.370 nan 0.000 0.502 206 A N -0.045 122.826 122.820 0.084 0.000 2.847 206 A HA -0.140 4.179 4.320 -0.001 0.000 0.263 206 A C 0.565 178.240 177.584 0.151 0.000 1.391 206 A CA 1.031 53.140 52.037 0.121 0.000 0.866 206 A CB -2.481 16.593 19.000 0.125 0.000 1.057 206 A HN 0.936 nan 8.150 nan 0.000 0.673 207 S N -1.561 114.227 115.700 0.146 0.000 2.548 207 S HA 0.891 5.360 4.470 -0.001 0.000 0.286 207 S C -0.408 174.314 174.600 0.202 0.000 1.098 207 S CA 0.065 58.353 58.200 0.146 0.000 0.930 207 S CB 2.080 65.349 63.200 0.116 0.000 1.070 207 S HN 2.031 nan 8.310 nan 0.000 0.480 208 A N 2.405 125.294 122.820 0.115 0.000 2.318 208 A HA 0.765 5.084 4.320 -0.001 0.000 0.324 208 A C -0.442 177.196 177.584 0.089 0.000 1.170 208 A CA -0.834 51.268 52.037 0.107 0.000 0.810 208 A CB 0.809 19.789 19.000 -0.034 0.000 1.198 208 A HN 0.796 nan 8.150 nan 0.000 0.484 209 K N 1.453 121.849 120.400 -0.007 0.000 2.292 209 K HA 0.492 4.812 4.320 -0.001 0.000 0.257 209 K C -1.427 174.811 176.600 -0.602 0.000 0.940 209 K CA -0.733 55.296 56.287 -0.430 0.000 0.811 209 K CB 2.279 34.195 32.500 -0.974 0.000 1.120 209 K HN 0.548 nan 8.250 nan 0.000 0.428 210 L N 3.693 124.599 121.223 -0.528 0.000 2.275 210 L HA 0.473 4.813 4.340 -0.001 0.000 0.288 210 L C -1.719 174.784 176.870 -0.611 0.000 1.046 210 L CA -0.019 54.599 54.840 -0.369 0.000 0.805 210 L CB 0.262 42.344 42.059 0.040 0.000 1.193 210 L HN 0.497 nan 8.230 nan 0.000 0.426 211 W N 3.311 124.314 121.300 -0.496 0.000 2.689 211 W HA 0.418 5.077 4.660 -0.001 0.000 0.340 211 W C -0.358 176.045 176.519 -0.192 0.000 1.060 211 W CA -0.696 56.389 57.345 -0.434 0.000 1.218 211 W CB 0.911 29.813 29.460 -0.930 0.000 1.410 211 W HN 0.431 nan 8.180 nan 0.000 0.528 212 D N 1.747 122.314 120.400 0.277 0.000 2.396 212 D HA 0.135 4.774 4.640 -0.001 0.000 0.225 212 D C 0.980 177.535 176.300 0.425 0.000 1.121 212 D CA -0.013 54.149 54.000 0.270 0.000 0.853 212 D CB 1.757 42.677 40.800 0.199 0.000 1.043 212 D HN 0.224 nan 8.370 nan 0.000 0.500 213 V N 5.190 125.354 119.914 0.418 0.000 2.282 213 V HA -0.258 3.861 4.120 -0.001 0.000 0.249 213 V C 2.621 178.930 176.094 0.358 0.000 1.057 213 V CA 1.864 64.465 62.300 0.502 0.000 1.032 213 V CB -0.522 31.503 31.823 0.338 0.000 0.645 213 V HN 0.578 nan 8.190 nan 0.000 0.447 214 R N -0.383 120.255 120.500 0.230 0.000 2.148 214 R HA -0.134 4.205 4.340 -0.001 0.000 0.227 214 R C 2.049 178.426 176.300 0.127 0.000 1.103 214 R CA 1.264 57.454 56.100 0.149 0.000 0.983 214 R CB 0.028 30.395 30.300 0.112 0.000 0.874 214 R HN 0.495 nan 8.270 nan 0.000 0.451 215 E N -1.124 119.173 120.200 0.161 0.000 2.415 215 E HA 0.088 4.438 4.350 -0.001 0.000 0.197 215 E C 0.982 177.651 176.600 0.116 0.000 1.007 215 E CA 0.765 57.237 56.400 0.120 0.000 0.890 215 E CB 0.756 30.526 29.700 0.116 0.000 0.891 215 E HN 0.520 nan 8.360 nan 0.000 0.496 216 G N 2.463 111.385 108.800 0.203 0.000 2.168 216 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 216 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 216 G C 0.410 175.402 174.900 0.153 0.000 0.997 216 G CA 1.126 46.246 45.100 0.034 0.000 0.708 216 G HN 0.261 nan 8.290 nan 0.000 0.520 217 M N -0.798 119.008 119.600 0.344 0.000 2.727 217 M HA 0.733 5.212 4.480 -0.001 0.000 0.300 217 M C 0.185 176.718 176.300 0.388 0.000 1.246 217 M CA -1.626 53.871 55.300 0.329 0.000 0.835 217 M CB 1.123 33.811 32.600 0.147 0.000 1.755 217 M HN 0.515 nan 8.290 nan 0.000 0.473 218 C N 3.019 122.434 119.300 0.191 0.000 2.514 218 C HA 0.502 4.961 4.460 -0.001 0.000 0.392 218 C C 1.684 176.552 174.990 -0.203 0.000 1.294 218 C CA -0.300 58.569 59.018 -0.248 0.000 1.957 218 C CB 0.283 27.637 27.740 -0.642 0.000 2.541 218 C HN 0.963 nan 8.230 nan 0.000 0.569 219 R N 2.790 123.149 120.500 -0.236 0.000 2.048 219 R HA 0.190 4.529 4.340 -0.001 0.000 0.221 219 R C 0.319 176.484 176.300 -0.225 0.000 1.174 219 R CA 0.952 56.961 56.100 -0.151 0.000 0.971 219 R CB -0.475 29.783 30.300 -0.071 0.000 0.863 219 R HN 0.771 nan 8.270 nan 0.000 0.439 220 Q N -0.245 119.368 119.800 -0.312 0.000 2.421 220 Q HA 0.436 4.775 4.340 -0.001 0.000 0.280 220 Q C -1.267 174.397 176.000 -0.560 0.000 1.085 220 Q CA -0.472 55.065 55.803 -0.444 0.000 0.807 220 Q CB 2.933 31.350 28.738 -0.535 0.000 1.405 220 Q HN -0.094 nan 8.270 nan 0.000 0.419 221 T N 1.610 115.804 114.554 -0.601 0.000 2.840 221 T HA 0.560 4.909 4.350 -0.001 0.000 0.287 221 T C -1.129 173.281 174.700 -0.484 0.000 0.991 221 T CA -0.453 61.377 62.100 -0.450 0.000 0.964 221 T CB 0.245 68.915 68.868 -0.331 0.000 0.954 221 T HN 0.237 nan 8.240 nan 0.000 0.438 222 F N 2.299 122.120 119.950 -0.214 0.000 2.422 222 F HA 0.674 5.201 4.527 -0.001 0.000 0.333 222 F C 1.209 176.869 175.800 -0.234 0.000 1.095 222 F CA -0.715 57.123 58.000 -0.269 0.000 1.038 222 F CB 1.619 40.246 39.000 -0.621 0.000 1.156 222 F HN 0.519 nan 8.300 nan 0.000 0.483 223 T N -1.809 112.805 114.554 0.101 0.000 2.865 223 T HA 0.820 5.169 4.350 -0.001 0.000 0.294 223 T C 0.172 175.035 174.700 0.271 0.000 1.119 223 T CA -0.254 61.929 62.100 0.138 0.000 1.007 223 T CB 1.878 70.793 68.868 0.078 0.000 1.225 223 T HN 0.899 nan 8.240 nan 0.000 0.515 224 G N -0.436 108.485 108.800 0.202 0.000 3.819 224 G HA2 0.006 3.966 3.960 -0.001 0.000 0.210 224 G HA3 0.006 3.966 3.960 -0.001 0.000 0.210 224 G C -0.134 174.789 174.900 0.038 0.000 1.018 224 G CA -0.563 44.603 45.100 0.109 0.000 0.882 224 G HN 0.901 nan 8.290 nan 0.000 0.377 225 H N 2.327 121.502 119.070 0.175 0.000 2.815 225 H HA 0.245 4.800 4.556 -0.001 0.000 0.350 225 H C 0.941 176.316 175.328 0.079 0.000 1.080 225 H CA 1.055 57.171 56.048 0.114 0.000 1.433 225 H CB 1.246 31.085 29.762 0.128 0.000 1.432 225 H HN 0.600 nan 8.280 nan 0.000 0.592 226 E N 1.103 121.411 120.200 0.181 0.000 2.463 226 E HA 0.141 4.490 4.350 -0.001 0.000 0.193 226 E C -0.304 176.355 176.600 0.098 0.000 1.041 226 E CA -0.187 56.280 56.400 0.111 0.000 0.879 226 E CB 0.512 30.256 29.700 0.073 0.000 0.997 226 E HN 0.202 nan 8.360 nan 0.000 0.478 227 S N 0.860 116.630 115.700 0.117 0.000 2.685 227 S HA 0.226 4.695 4.470 -0.001 0.000 0.282 227 S C -0.994 173.631 174.600 0.042 0.000 1.159 227 S CA -0.962 57.278 58.200 0.066 0.000 0.833 227 S CB 1.371 64.602 63.200 0.051 0.000 1.151 227 S HN 0.111 nan 8.310 nan 0.000 0.485 228 D N 1.434 121.841 120.400 0.011 0.000 2.493 228 D HA 0.108 4.747 4.640 -0.001 0.000 0.240 228 D C -0.287 175.972 176.300 -0.068 0.000 1.142 228 D CA 0.580 54.572 54.000 -0.013 0.000 0.872 228 D CB 0.290 41.083 40.800 -0.012 0.000 1.173 228 D HN 0.336 nan 8.370 nan 0.000 0.467 229 I N 2.982 123.503 120.570 -0.082 0.000 2.322 229 I HA -0.013 4.156 4.170 -0.001 0.000 0.292 229 I C 1.416 177.478 176.117 -0.092 0.000 1.060 229 I CA -0.460 60.753 61.300 -0.145 0.000 1.309 229 I CB 0.475 38.421 38.000 -0.090 0.000 1.415 229 I HN 0.161 nan 8.210 nan 0.000 0.492 230 N N 4.836 123.478 118.700 -0.096 0.000 2.305 230 N HA 0.097 4.836 4.740 -0.001 0.000 0.179 230 N C 0.440 175.924 175.510 -0.044 0.000 1.019 230 N CA 0.466 53.478 53.050 -0.063 0.000 0.869 230 N CB 0.353 38.800 38.487 -0.067 0.000 1.000 230 N HN 0.629 nan 8.380 nan 0.000 0.431 231 A N 0.315 123.106 122.820 -0.048 0.000 2.423 231 A HA 0.796 5.115 4.320 -0.001 0.000 0.304 231 A C -1.027 176.568 177.584 0.018 0.000 1.104 231 A CA -0.510 51.518 52.037 -0.015 0.000 0.757 231 A CB 1.797 20.780 19.000 -0.028 0.000 1.313 231 A HN 0.132 nan 8.150 nan 0.000 0.423 232 I N -0.127 120.475 120.570 0.053 0.000 2.743 232 I HA 0.529 4.699 4.170 -0.001 0.000 0.292 232 I C -1.714 174.486 176.117 0.138 0.000 1.343 232 I CA -0.283 61.078 61.300 0.102 0.000 1.038 232 I CB 1.810 39.842 38.000 0.053 0.000 1.311 232 I HN 0.881 nan 8.210 nan 0.000 0.426 233 C N 6.877 126.306 119.300 0.214 0.000 2.608 233 C HA 0.562 5.021 4.460 -0.001 0.000 0.325 233 C C -0.824 174.462 174.990 0.494 0.000 1.147 233 C CA -0.598 58.604 59.018 0.306 0.000 1.359 233 C CB 0.905 28.783 27.740 0.230 0.000 1.912 233 C HN 0.678 nan 8.230 nan 0.000 0.466 234 F N 3.996 124.174 119.950 0.380 0.000 2.429 234 F HA 0.451 4.978 4.527 -0.001 0.000 0.348 234 F C 0.140 176.187 175.800 0.411 0.000 1.109 234 F CA 0.152 58.393 58.000 0.402 0.000 1.232 234 F CB 0.593 39.742 39.000 0.248 0.000 1.157 234 F HN 0.649 nan 8.300 nan 0.000 0.564 235 F N 6.734 126.903 119.950 0.366 0.000 2.399 235 F HA 0.308 4.835 4.527 -0.000 0.000 0.342 235 F C -1.539 174.319 175.800 0.096 0.000 1.106 235 F CA -2.325 55.613 58.000 -0.103 0.000 1.196 235 F CB 0.881 39.688 39.000 -0.323 0.000 1.163 235 F HN 0.361 nan 8.300 nan 0.000 0.547 236 P HA -0.268 nan 4.420 nan 0.000 0.218 236 P C 0.754 177.973 177.300 -0.136 0.000 1.152 236 P CA 1.954 64.825 63.100 -0.382 0.000 0.857 236 P CB -0.045 31.300 31.700 -0.591 0.000 0.787 237 N N -1.526 117.161 118.700 -0.021 0.000 2.461 237 N HA 0.026 4.766 4.740 -0.001 0.000 0.188 237 N C 1.306 176.951 175.510 0.224 0.000 1.134 237 N CA 1.085 54.227 53.050 0.152 0.000 0.878 237 N CB -1.152 37.481 38.487 0.245 0.000 0.972 237 N HN 0.196 nan 8.380 nan 0.000 0.456 238 G N 0.395 109.397 108.800 0.337 0.000 2.189 238 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.267 238 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.267 238 G C 0.661 175.884 174.900 0.539 0.000 0.975 238 G CA 0.466 45.830 45.100 0.440 0.000 0.644 238 G HN 0.479 nan 8.290 nan 0.000 0.537 239 N N 0.730 119.660 118.700 0.384 0.000 2.336 239 N HA 0.514 5.254 4.740 -0.001 0.000 0.189 239 N C 0.842 176.453 175.510 0.168 0.000 1.113 239 N CA 1.212 54.415 53.050 0.256 0.000 0.858 239 N CB 0.510 39.089 38.487 0.153 0.000 0.970 239 N HN 1.190 nan 8.380 nan 0.000 0.471 240 A N -0.036 122.894 122.820 0.182 0.000 2.493 240 A HA 0.738 5.057 4.320 -0.001 0.000 0.300 240 A C -1.797 175.788 177.584 0.002 0.000 1.152 240 A CA -0.785 51.210 52.037 -0.070 0.000 0.643 240 A CB 0.783 19.616 19.000 -0.277 0.000 1.316 240 A HN 0.089 nan 8.150 nan 0.000 0.469 241 F N -3.169 116.698 119.950 -0.138 0.000 2.744 241 F HA 0.833 5.359 4.527 -0.001 0.000 0.311 241 F C -0.445 175.489 175.800 0.223 0.000 1.144 241 F CA -0.603 57.400 58.000 0.005 0.000 0.938 241 F CB 0.992 39.727 39.000 -0.441 0.000 1.292 241 F HN 1.279 nan 8.300 nan 0.000 0.444 242 A N 1.098 124.250 122.820 0.553 0.000 2.340 242 A HA 0.893 5.212 4.320 -0.001 0.000 0.331 242 A C -0.459 177.303 177.584 0.297 0.000 1.140 242 A CA -0.181 52.020 52.037 0.272 0.000 0.801 242 A CB 1.108 20.039 19.000 -0.114 0.000 1.234 242 A HN 1.316 nan 8.150 nan 0.000 0.469 243 T N -1.127 113.600 114.554 0.289 0.000 2.907 243 T HA 0.795 5.144 4.350 -0.001 0.000 0.292 243 T C -0.143 174.635 174.700 0.130 0.000 1.043 243 T CA -0.190 62.076 62.100 0.278 0.000 1.003 243 T CB 1.890 71.057 68.868 0.499 0.000 1.084 243 T HN 1.496 nan 8.240 nan 0.000 0.483 244 G N 0.627 109.413 108.800 -0.024 0.000 2.643 244 G HA2 0.626 4.586 3.960 -0.001 0.000 0.305 244 G HA3 0.626 4.586 3.960 -0.001 0.000 0.305 244 G C -0.643 174.124 174.900 -0.221 0.000 1.387 244 G CA -0.581 44.453 45.100 -0.110 0.000 0.982 244 G HN 1.196 nan 8.290 nan 0.000 0.501 245 S N 0.477 116.017 115.700 -0.267 0.000 2.732 245 S HA 0.484 4.953 4.470 -0.001 0.000 0.293 245 S C 0.093 174.646 174.600 -0.078 0.000 1.159 245 S CA -0.683 57.365 58.200 -0.252 0.000 0.847 245 S CB 1.924 64.822 63.200 -0.504 0.000 1.169 245 S HN 0.283 nan 8.310 nan 0.000 0.501 246 D N 1.296 121.670 120.400 -0.043 0.000 2.218 246 D HA -0.066 4.573 4.640 -0.001 0.000 0.204 246 D C 0.845 177.174 176.300 0.049 0.000 0.976 246 D CA 1.626 55.631 54.000 0.008 0.000 0.853 246 D CB -0.510 40.294 40.800 0.006 0.000 0.939 246 D HN 0.823 nan 8.370 nan 0.000 0.481 247 D N -0.082 120.361 120.400 0.072 0.000 2.358 247 D HA 0.170 4.809 4.640 -0.001 0.000 0.241 247 D C 0.750 177.124 176.300 0.123 0.000 1.094 247 D CA 0.618 54.680 54.000 0.102 0.000 0.907 247 D CB -0.414 40.466 40.800 0.134 0.000 0.893 247 D HN 0.063 nan 8.370 nan 0.000 0.528 248 A N -0.590 122.313 122.820 0.137 0.000 2.822 248 A HA -0.114 4.205 4.320 -0.001 0.000 0.287 248 A C 0.626 178.341 177.584 0.218 0.000 1.479 248 A CA 1.177 53.339 52.037 0.207 0.000 0.779 248 A CB -2.638 16.475 19.000 0.189 0.000 1.022 248 A HN 0.888 nan 8.150 nan 0.000 0.532 249 T N -2.908 111.755 114.554 0.181 0.000 2.916 249 T HA 0.599 4.949 4.350 -0.001 0.000 0.298 249 T C -0.360 174.448 174.700 0.179 0.000 1.031 249 T CA -0.216 61.969 62.100 0.142 0.000 0.993 249 T CB 1.625 70.548 68.868 0.092 0.000 1.045 249 T HN 0.909 nan 8.240 nan 0.000 0.454 250 C N 3.133 122.457 119.300 0.040 0.000 2.350 250 C HA 0.737 5.197 4.460 -0.001 0.000 0.348 250 C C 0.635 175.699 174.990 0.124 0.000 1.260 250 C CA -0.725 58.329 59.018 0.059 0.000 1.966 250 C CB -0.097 27.535 27.740 -0.179 0.000 2.380 250 C HN 0.872 nan 8.230 nan 0.000 0.535 251 R N 1.723 122.290 120.500 0.113 0.000 2.670 251 R HA 0.645 4.985 4.340 -0.001 0.000 0.289 251 R C -1.352 174.806 176.300 -0.236 0.000 0.965 251 R CA -0.826 55.142 56.100 -0.220 0.000 0.899 251 R CB 1.719 31.692 30.300 -0.545 0.000 1.173 251 R HN 0.521 nan 8.270 nan 0.000 0.456 252 L N 3.623 124.605 121.223 -0.403 0.000 2.276 252 L HA 0.473 4.813 4.340 -0.001 0.000 0.286 252 L C -1.561 174.906 176.870 -0.671 0.000 1.024 252 L CA -0.026 54.625 54.840 -0.315 0.000 0.826 252 L CB 0.507 42.511 42.059 -0.092 0.000 1.211 252 L HN 0.420 nan 8.230 nan 0.000 0.422 253 F N 3.450 122.971 119.950 -0.716 0.000 2.436 253 F HA 0.398 4.924 4.527 -0.001 0.000 0.340 253 F C 0.468 175.760 175.800 -0.846 0.000 1.113 253 F CA -0.464 56.998 58.000 -0.895 0.000 1.022 253 F CB 1.368 39.446 39.000 -1.537 0.000 1.128 253 F HN 0.450 nan 8.300 nan 0.000 0.466 254 D N 3.229 123.487 120.400 -0.236 0.000 2.193 254 D HA 0.201 4.841 4.640 -0.001 0.000 0.244 254 D C 0.748 177.123 176.300 0.124 0.000 1.064 254 D CA -0.403 53.530 54.000 -0.112 0.000 0.845 254 D CB 1.692 42.446 40.800 -0.077 0.000 1.148 254 D HN 0.354 nan 8.370 nan 0.000 0.464 255 L N 4.305 125.634 121.223 0.177 0.000 1.970 255 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 255 L C 2.496 179.517 176.870 0.251 0.000 1.071 255 L CA 1.713 56.774 54.840 0.367 0.000 0.751 255 L CB -0.744 41.508 42.059 0.322 0.000 0.889 255 L HN 0.437 nan 8.230 nan 0.000 0.432 256 R N -0.333 120.257 120.500 0.150 0.000 2.103 256 R HA -0.116 4.224 4.340 -0.001 0.000 0.242 256 R C 2.201 178.546 176.300 0.074 0.000 1.142 256 R CA 1.462 57.617 56.100 0.092 0.000 0.960 256 R CB -1.109 29.230 30.300 0.063 0.000 0.858 256 R HN 0.414 nan 8.270 nan 0.000 0.439 257 A N 0.263 123.133 122.820 0.082 0.000 2.119 257 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 257 A C 0.569 178.208 177.584 0.093 0.000 1.152 257 A CA 0.909 52.983 52.037 0.062 0.000 0.708 257 A CB -0.204 18.817 19.000 0.034 0.000 0.805 257 A HN 0.408 nan 8.150 nan 0.000 0.460 258 D N -1.386 119.125 120.400 0.186 0.000 2.911 258 D HA -0.187 4.452 4.640 -0.001 0.000 0.227 258 D C 0.199 176.643 176.300 0.240 0.000 1.164 258 D CA 1.618 55.696 54.000 0.129 0.000 0.782 258 D CB -1.304 39.429 40.800 -0.113 0.000 1.094 258 D HN 0.878 nan 8.370 nan 0.000 0.425 259 Q N -1.503 118.524 119.800 0.379 0.000 2.738 259 Q HA 0.320 4.659 4.340 -0.001 0.000 0.301 259 Q C -1.114 174.990 176.000 0.174 0.000 0.901 259 Q CA -1.246 54.763 55.803 0.343 0.000 0.756 259 Q CB 0.539 29.353 28.738 0.126 0.000 1.463 259 Q HN 0.268 nan 8.270 nan 0.000 0.432 260 E N 1.240 121.393 120.200 -0.079 0.000 2.290 260 E HA 0.176 4.525 4.350 -0.001 0.000 0.277 260 E C 0.007 176.397 176.600 -0.350 0.000 1.035 260 E CA -0.281 55.785 56.400 -0.557 0.000 0.873 260 E CB 0.756 29.950 29.700 -0.843 0.000 1.029 260 E HN 0.605 nan 8.360 nan 0.000 0.419 261 L N 1.682 122.690 121.223 -0.358 0.000 2.307 261 L HA 0.208 4.547 4.340 -0.001 0.000 0.211 261 L C 0.660 177.351 176.870 -0.299 0.000 1.099 261 L CA 0.424 55.108 54.840 -0.260 0.000 0.816 261 L CB 0.003 41.929 42.059 -0.222 0.000 0.952 261 L HN 0.626 nan 8.230 nan 0.000 0.455 262 M N -1.266 118.086 119.600 -0.414 0.000 2.578 262 M HA 0.426 4.905 4.480 -0.001 0.000 0.276 262 M C -1.442 174.421 176.300 -0.729 0.000 1.245 262 M CA -0.122 54.858 55.300 -0.534 0.000 0.871 262 M CB 2.424 34.689 32.600 -0.560 0.000 1.722 262 M HN -0.272 nan 8.290 nan 0.000 0.473 263 T N 2.451 116.534 114.554 -0.785 0.000 2.876 263 T HA 0.724 5.073 4.350 -0.001 0.000 0.289 263 T C -1.816 172.362 174.700 -0.869 0.000 1.014 263 T CA -0.256 61.431 62.100 -0.688 0.000 0.986 263 T CB 0.896 69.518 68.868 -0.409 0.000 1.021 263 T HN 0.437 nan 8.240 nan 0.000 0.458 264 Y N 1.691 121.733 120.300 -0.429 0.000 2.326 264 Y HA 0.641 5.190 4.550 -0.001 0.000 0.331 264 Y C 0.630 176.164 175.900 -0.610 0.000 0.962 264 Y CA -0.652 56.987 58.100 -0.769 0.000 1.167 264 Y CB 1.666 39.295 38.460 -1.385 0.000 1.148 264 Y HN 0.870 nan 8.280 nan 0.000 0.463 265 S N 1.206 116.802 115.700 -0.172 0.000 2.655 265 S HA 0.598 5.068 4.470 -0.001 0.000 0.266 265 S C -1.996 172.870 174.600 0.443 0.000 1.149 265 S CA -0.883 57.431 58.200 0.189 0.000 0.818 265 S CB 2.667 65.923 63.200 0.094 0.000 1.130 265 S HN 0.795 nan 8.310 nan 0.000 0.476 266 H N -0.549 118.672 119.070 0.252 0.000 3.121 266 H HA 0.237 4.792 4.556 -0.001 0.000 0.337 266 H C -0.571 174.824 175.328 0.112 0.000 1.198 266 H CA -0.334 55.829 56.048 0.191 0.000 1.274 266 H CB 1.906 31.803 29.762 0.226 0.000 1.954 266 H HN 0.734 nan 8.280 nan 0.000 0.531 267 D N 1.534 121.835 120.400 -0.165 0.000 2.203 267 D HA -0.189 4.450 4.640 -0.001 0.000 0.199 267 D C 1.668 178.001 176.300 0.056 0.000 0.997 267 D CA 1.512 55.479 54.000 -0.056 0.000 0.863 267 D CB 0.135 40.860 40.800 -0.125 0.000 0.928 267 D HN 0.617 nan 8.370 nan 0.000 0.458 268 N N 1.079 119.882 118.700 0.172 0.000 2.409 268 N HA -0.124 4.616 4.740 -0.001 0.000 0.179 268 N C 0.920 176.467 175.510 0.062 0.000 1.032 268 N CA 0.168 53.291 53.050 0.123 0.000 0.898 268 N CB -0.156 38.421 38.487 0.150 0.000 0.971 268 N HN 0.215 nan 8.380 nan 0.000 0.441 269 I N 2.176 122.801 120.570 0.093 0.000 2.436 269 I HA 0.064 4.233 4.170 -0.001 0.000 0.289 269 I C 1.329 177.474 176.117 0.047 0.000 1.083 269 I CA -0.137 61.178 61.300 0.023 0.000 1.372 269 I CB 0.644 38.706 38.000 0.103 0.000 1.408 269 I HN 0.150 nan 8.210 nan 0.000 0.516 270 I N 1.744 122.321 120.570 0.012 0.000 4.526 270 I HA 0.259 4.428 4.170 -0.001 0.000 0.330 270 I C 0.385 176.532 176.117 0.050 0.000 1.323 270 I CA -0.125 61.197 61.300 0.036 0.000 1.218 270 I CB 0.398 38.409 38.000 0.018 0.000 1.233 270 I HN 0.359 nan 8.210 nan 0.000 0.430 271 C N 3.316 122.646 119.300 0.050 0.000 2.536 271 C HA 0.660 5.119 4.460 -0.001 0.000 0.396 271 C C 1.402 176.508 174.990 0.192 0.000 1.279 271 C CA -0.330 58.744 59.018 0.093 0.000 2.148 271 C CB 0.415 28.200 27.740 0.074 0.000 2.584 271 C HN 0.553 nan 8.230 nan 0.000 0.579 272 G N 2.375 111.246 108.800 0.119 0.000 2.442 272 G HA2 0.451 4.410 3.960 -0.001 0.000 0.249 272 G HA3 0.451 4.410 3.960 -0.001 0.000 0.249 272 G C -0.330 174.621 174.900 0.084 0.000 1.263 272 G CA -0.420 44.736 45.100 0.093 0.000 0.846 272 G HN 0.747 nan 8.290 nan 0.000 0.555 273 I N 1.375 121.950 120.570 0.009 0.000 2.441 273 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 273 I C 1.405 177.444 176.117 -0.129 0.000 1.049 273 I CA -0.235 60.968 61.300 -0.162 0.000 1.381 273 I CB 1.625 39.478 38.000 -0.245 0.000 1.409 273 I HN 0.670 nan 8.210 nan 0.000 0.523 274 T N -0.742 113.729 114.554 -0.138 0.000 2.958 274 T HA 0.220 4.570 4.350 -0.001 0.000 0.256 274 T C 0.485 175.141 174.700 -0.073 0.000 0.983 274 T CA -0.192 61.853 62.100 -0.092 0.000 0.924 274 T CB 0.328 69.148 68.868 -0.080 0.000 1.136 274 T HN 0.433 nan 8.240 nan 0.000 0.506 275 S N 1.364 117.006 115.700 -0.098 0.000 2.547 275 S HA 0.758 5.228 4.470 -0.001 0.000 0.281 275 S C -0.945 173.600 174.600 -0.091 0.000 1.118 275 S CA -0.762 57.404 58.200 -0.056 0.000 0.947 275 S CB 2.324 65.515 63.200 -0.016 0.000 1.053 275 S HN 0.707 nan 8.310 nan 0.000 0.482 276 V N -0.371 119.507 119.914 -0.059 0.000 2.808 276 V HA 0.971 5.091 4.120 -0.001 0.000 0.308 276 V C -0.675 175.374 176.094 -0.076 0.000 1.099 276 V CA -0.472 61.762 62.300 -0.110 0.000 0.920 276 V CB 1.592 33.331 31.823 -0.139 0.000 1.014 276 V HN 0.742 nan 8.190 nan 0.000 0.425 277 S N 3.343 118.967 115.700 -0.127 0.000 2.533 277 S HA 0.815 5.284 4.470 -0.001 0.000 0.271 277 S C -1.134 173.407 174.600 -0.097 0.000 1.143 277 S CA -0.396 57.783 58.200 -0.035 0.000 0.891 277 S CB 1.557 64.803 63.200 0.076 0.000 1.105 277 S HN 0.661 nan 8.310 nan 0.000 0.468 278 F N 2.184 122.196 119.950 0.103 0.000 2.408 278 F HA 0.560 5.086 4.527 -0.001 0.000 0.325 278 F C 1.387 177.215 175.800 0.045 0.000 1.082 278 F CA -0.350 57.703 58.000 0.089 0.000 1.032 278 F CB 1.151 40.213 39.000 0.104 0.000 1.259 278 F HN 0.625 nan 8.300 nan 0.000 0.503 279 S N 0.662 116.525 115.700 0.271 0.000 2.686 279 S HA 0.258 4.728 4.470 -0.001 0.000 0.270 279 S C 1.194 175.834 174.600 0.065 0.000 1.194 279 S CA -0.668 57.609 58.200 0.129 0.000 0.990 279 S CB 0.971 64.236 63.200 0.108 0.000 1.029 279 S HN 0.732 nan 8.310 nan 0.000 0.560 280 K N 0.529 120.936 120.400 0.012 0.000 2.009 280 K HA -0.147 4.173 4.320 -0.001 0.000 0.210 280 K C 2.170 178.726 176.600 -0.074 0.000 1.049 280 K CA 1.860 58.124 56.287 -0.037 0.000 0.929 280 K CB -0.656 31.823 32.500 -0.035 0.000 0.714 280 K HN 0.771 nan 8.250 nan 0.000 0.440 281 S N -1.115 114.569 115.700 -0.027 0.000 2.561 281 S HA 0.085 4.555 4.470 -0.001 0.000 0.225 281 S C 1.316 175.910 174.600 -0.010 0.000 0.977 281 S CA 0.601 58.790 58.200 -0.019 0.000 0.926 281 S CB 0.148 63.366 63.200 0.030 0.000 0.769 281 S HN 0.585 nan 8.310 nan 0.000 0.533 282 G N 1.621 110.421 108.800 -0.000 0.000 2.148 282 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.254 282 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.254 282 G C 0.826 175.946 174.900 0.368 0.000 0.981 282 G CA 0.466 45.648 45.100 0.137 0.000 0.670 282 G HN 0.564 nan 8.290 nan 0.000 0.528 283 R N -0.170 120.470 120.500 0.233 0.000 2.115 283 R HA 0.297 4.637 4.340 -0.001 0.000 0.226 283 R C 1.084 177.513 176.300 0.214 0.000 1.100 283 R CA 1.079 57.301 56.100 0.204 0.000 0.980 283 R CB -0.146 30.233 30.300 0.131 0.000 0.875 283 R HN 0.473 nan 8.270 nan 0.000 0.445 284 L N 1.139 122.492 121.223 0.217 0.000 2.322 284 L HA 0.425 4.765 4.340 -0.001 0.000 0.281 284 L C -1.112 175.864 176.870 0.176 0.000 1.014 284 L CA -1.298 53.642 54.840 0.168 0.000 0.815 284 L CB 1.921 44.042 42.059 0.103 0.000 1.247 284 L HN -0.027 nan 8.230 nan 0.000 0.421 285 L N 4.780 126.045 121.223 0.069 0.000 2.313 285 L HA 0.464 4.803 4.340 -0.001 0.000 0.273 285 L C -0.878 175.978 176.870 -0.024 0.000 1.028 285 L CA -0.265 54.491 54.840 -0.140 0.000 0.871 285 L CB 0.904 42.723 42.059 -0.400 0.000 1.242 285 L HN 0.359 nan 8.230 nan 0.000 0.434 286 L N 4.892 126.091 121.223 -0.040 0.000 2.319 286 L HA 0.686 5.026 4.340 -0.001 0.000 0.280 286 L C 0.428 177.286 176.870 -0.020 0.000 1.099 286 L CA 0.282 55.125 54.840 0.004 0.000 0.828 286 L CB 1.056 43.111 42.059 -0.007 0.000 1.150 286 L HN 0.737 nan 8.230 nan 0.000 0.442 287 A N 2.407 125.246 122.820 0.033 0.000 2.343 287 A HA 0.778 5.097 4.320 -0.001 0.000 0.308 287 A C 0.079 177.535 177.584 -0.214 0.000 1.092 287 A CA -0.326 51.635 52.037 -0.127 0.000 0.751 287 A CB 1.070 19.973 19.000 -0.163 0.000 1.203 287 A HN 0.709 nan 8.150 nan 0.000 0.452 288 G N 1.246 109.920 108.800 -0.210 0.000 2.322 288 G HA2 0.540 4.499 3.960 -0.001 0.000 0.309 288 G HA3 0.540 4.499 3.960 -0.001 0.000 0.309 288 G C -0.794 173.974 174.900 -0.221 0.000 1.121 288 G CA -0.144 44.897 45.100 -0.097 0.000 0.886 288 G HN 0.526 nan 8.290 nan 0.000 0.447 289 Y N 0.509 120.818 120.300 0.015 0.000 2.488 289 Y HA 0.255 4.804 4.550 -0.001 0.000 0.325 289 Y C 1.390 177.231 175.900 -0.099 0.000 1.204 289 Y CA -0.848 57.243 58.100 -0.016 0.000 1.229 289 Y CB 1.512 39.977 38.460 0.008 0.000 1.274 289 Y HN 0.593 nan 8.280 nan 0.000 0.493 290 D N 0.298 120.729 120.400 0.052 0.000 2.309 290 D HA -0.164 4.475 4.640 -0.001 0.000 0.212 290 D C 0.781 176.965 176.300 -0.193 0.000 0.968 290 D CA 1.306 55.233 54.000 -0.123 0.000 0.882 290 D CB -0.097 40.664 40.800 -0.065 0.000 0.918 290 D HN 0.619 nan 8.370 nan 0.000 0.503 291 D N -0.987 119.398 120.400 -0.026 0.000 2.336 291 D HA -0.078 4.561 4.640 -0.001 0.000 0.228 291 D C 0.174 176.617 176.300 0.238 0.000 1.120 291 D CA -0.410 53.628 54.000 0.062 0.000 0.839 291 D CB -1.019 39.803 40.800 0.036 0.000 0.932 291 D HN 0.208 nan 8.370 nan 0.000 0.509 292 F N -0.791 119.243 119.950 0.139 0.000 3.057 292 F HA -0.264 4.262 4.527 -0.001 0.000 0.287 292 F C 0.199 176.094 175.800 0.157 0.000 0.834 292 F CA 0.260 58.367 58.000 0.179 0.000 1.147 292 F CB -2.101 37.053 39.000 0.257 0.000 1.245 292 F HN 0.075 nan 8.300 nan 0.000 0.509 293 N N -0.537 118.315 118.700 0.254 0.000 2.471 293 N HA 0.708 5.448 4.740 -0.001 0.000 0.288 293 N C -0.794 174.894 175.510 0.297 0.000 1.220 293 N CA -0.285 52.891 53.050 0.210 0.000 0.893 293 N CB 2.120 40.574 38.487 -0.054 0.000 1.256 293 N HN 0.187 nan 8.380 nan 0.000 0.534 294 C N 1.316 120.785 119.300 0.283 0.000 2.551 294 C HA 0.519 4.978 4.460 -0.001 0.000 0.332 294 C C -1.518 173.594 174.990 0.203 0.000 1.139 294 C CA -0.704 58.450 59.018 0.227 0.000 1.328 294 C CB -0.066 27.701 27.740 0.044 0.000 1.903 294 C HN 0.592 nan 8.230 nan 0.000 0.459 295 N N 3.476 122.329 118.700 0.254 0.000 2.342 295 N HA 0.473 5.213 4.740 -0.001 0.000 0.293 295 N C -0.826 174.604 175.510 -0.134 0.000 1.026 295 N CA -0.323 52.728 53.050 0.002 0.000 0.857 295 N CB 2.215 40.667 38.487 -0.058 0.000 1.256 295 N HN 0.523 nan 8.380 nan 0.000 0.484 296 V N 2.984 122.765 119.914 -0.223 0.000 2.339 296 V HA 0.256 4.376 4.120 -0.001 0.000 0.261 296 V C -0.189 175.792 176.094 -0.189 0.000 1.058 296 V CA -0.713 61.504 62.300 -0.138 0.000 0.897 296 V CB -0.706 31.054 31.823 -0.105 0.000 1.052 296 V HN 0.505 nan 8.190 nan 0.000 0.480 297 W N 2.164 123.421 121.300 -0.073 0.000 2.215 297 W HA 0.350 5.009 4.660 -0.001 0.000 0.342 297 W C 0.624 177.103 176.519 -0.066 0.000 1.237 297 W CA -0.384 56.905 57.345 -0.093 0.000 1.283 297 W CB 0.518 29.814 29.460 -0.272 0.000 1.131 297 W HN 0.391 nan 8.180 nan 0.000 0.606 298 D N 1.562 122.132 120.400 0.284 0.000 2.467 298 D HA 0.244 4.883 4.640 -0.001 0.000 0.220 298 D C 1.044 177.501 176.300 0.262 0.000 1.103 298 D CA 0.030 54.157 54.000 0.212 0.000 0.886 298 D CB 1.270 42.179 40.800 0.182 0.000 1.025 298 D HN 0.464 nan 8.370 nan 0.000 0.514 299 A N 4.611 127.556 122.820 0.208 0.000 1.958 299 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 299 A C 2.164 179.932 177.584 0.307 0.000 1.178 299 A CA 1.235 53.427 52.037 0.259 0.000 0.642 299 A CB -0.347 18.842 19.000 0.315 0.000 0.816 299 A HN 0.702 nan 8.150 nan 0.000 0.453 300 L N -1.275 120.074 121.223 0.210 0.000 1.993 300 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 300 L C 2.278 179.232 176.870 0.140 0.000 1.074 300 L CA 1.624 56.550 54.840 0.142 0.000 0.746 300 L CB -0.497 41.624 42.059 0.104 0.000 0.896 300 L HN 0.288 nan 8.230 nan 0.000 0.435 301 K N 0.224 120.718 120.400 0.156 0.000 2.525 301 K HA 0.147 4.466 4.320 -0.001 0.000 0.192 301 K C 1.147 177.859 176.600 0.188 0.000 1.029 301 K CA 0.608 56.979 56.287 0.139 0.000 1.029 301 K CB 0.201 32.772 32.500 0.118 0.000 0.814 301 K HN 0.351 nan 8.250 nan 0.000 0.503 302 A N 1.563 124.567 122.820 0.306 0.000 3.132 302 A HA -0.195 4.124 4.320 -0.001 0.000 0.266 302 A C -0.245 177.655 177.584 0.527 0.000 1.216 302 A CA 1.545 53.819 52.037 0.394 0.000 0.985 302 A CB -1.560 17.474 19.000 0.057 0.000 1.102 302 A HN 0.403 nan 8.150 nan 0.000 0.833 303 D N -0.518 120.142 120.400 0.433 0.000 2.268 303 D HA 0.474 5.114 4.640 -0.001 0.000 0.249 303 D C 0.666 177.147 176.300 0.302 0.000 1.008 303 D CA -0.200 54.019 54.000 0.365 0.000 0.939 303 D CB 0.798 41.705 40.800 0.178 0.000 1.170 303 D HN 0.707 nan 8.370 nan 0.000 0.468 304 R N -0.299 120.167 120.500 -0.057 0.000 2.265 304 R HA 0.544 4.884 4.340 -0.001 0.000 0.314 304 R C 0.185 176.366 176.300 -0.199 0.000 1.053 304 R CA -0.517 55.343 56.100 -0.400 0.000 0.931 304 R CB 0.923 30.657 30.300 -0.943 0.000 1.024 304 R HN 0.347 nan 8.270 nan 0.000 0.457 305 A N 3.214 125.952 122.820 -0.135 0.000 2.072 305 A HA 0.267 4.587 4.320 -0.001 0.000 0.216 305 A C 0.928 178.442 177.584 -0.117 0.000 1.156 305 A CA 1.044 53.034 52.037 -0.079 0.000 0.701 305 A CB -0.060 18.927 19.000 -0.022 0.000 0.816 305 A HN 0.968 nan 8.150 nan 0.000 0.458 306 G N -2.663 106.029 108.800 -0.179 0.000 2.430 306 G HA2 0.449 4.409 3.960 -0.001 0.000 0.300 306 G HA3 0.449 4.409 3.960 -0.001 0.000 0.300 306 G C -1.803 172.955 174.900 -0.237 0.000 1.330 306 G CA -0.018 44.974 45.100 -0.181 0.000 0.813 306 G HN 0.412 nan 8.290 nan 0.000 0.487 307 V N 0.972 120.740 119.914 -0.243 0.000 2.487 307 V HA 0.522 4.641 4.120 -0.001 0.000 0.298 307 V C 0.038 175.983 176.094 -0.249 0.000 1.028 307 V CA -0.704 61.416 62.300 -0.300 0.000 0.860 307 V CB 1.491 33.003 31.823 -0.518 0.000 0.991 307 V HN 0.696 nan 8.190 nan 0.000 0.427 308 L N 4.870 125.954 121.223 -0.231 0.000 2.305 308 L HA 0.591 4.931 4.340 -0.001 0.000 0.281 308 L C 0.994 177.620 176.870 -0.406 0.000 1.085 308 L CA 0.464 55.091 54.840 -0.355 0.000 0.813 308 L CB 1.267 43.116 42.059 -0.351 0.000 1.157 308 L HN 1.042 nan 8.230 nan 0.000 0.436 309 A N 3.211 125.646 122.820 -0.642 0.000 2.887 309 A HA -0.169 4.150 4.320 -0.001 0.000 0.257 309 A C 1.204 178.737 177.584 -0.084 0.000 1.372 309 A CA 0.917 52.697 52.037 -0.428 0.000 0.879 309 A CB -2.360 16.439 19.000 -0.334 0.000 1.082 309 A HN 1.857 nan 8.150 nan 0.000 0.703 310 G N -1.237 107.495 108.800 -0.114 0.000 2.439 310 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.305 310 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.305 310 G C 0.527 175.432 174.900 0.007 0.000 0.966 310 G CA 1.362 46.409 45.100 -0.090 0.000 0.890 310 G HN 2.402 nan 8.290 nan 0.000 0.513 311 H N -1.694 117.365 119.070 -0.018 0.000 2.791 311 H HA -0.166 4.390 4.556 -0.001 0.000 0.302 311 H C 1.277 176.639 175.328 0.056 0.000 1.198 311 H CA 1.569 57.626 56.048 0.015 0.000 1.145 311 H CB -1.751 28.007 29.762 -0.007 0.000 1.385 311 H HN 0.831 nan 8.280 nan 0.000 0.409 312 D N -0.585 119.925 120.400 0.182 0.000 2.352 312 D HA -0.020 4.619 4.640 -0.001 0.000 0.232 312 D C 0.376 176.794 176.300 0.197 0.000 1.055 312 D CA 0.394 54.490 54.000 0.160 0.000 0.891 312 D CB -0.534 40.347 40.800 0.135 0.000 0.897 312 D HN 0.620 nan 8.370 nan 0.000 0.529 313 N N -0.247 118.589 118.700 0.228 0.000 2.727 313 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 313 N C -0.480 175.273 175.510 0.405 0.000 1.048 313 N CA 0.366 53.602 53.050 0.310 0.000 0.714 313 N CB -0.836 37.794 38.487 0.240 0.000 0.959 313 N HN 0.324 nan 8.380 nan 0.000 0.544 314 R N -0.131 120.564 120.500 0.326 0.000 2.661 314 R HA 0.248 4.588 4.340 -0.001 0.000 0.429 314 R C -1.233 175.188 176.300 0.201 0.000 1.044 314 R CA -0.200 56.002 56.100 0.170 0.000 1.065 314 R CB 1.159 31.420 30.300 -0.065 0.000 1.377 314 R HN -0.021 nan 8.270 nan 0.000 0.600 315 V N 1.528 121.696 119.914 0.423 0.000 2.325 315 V HA 0.118 4.237 4.120 -0.001 0.000 0.280 315 V C 0.965 177.346 176.094 0.478 0.000 1.016 315 V CA -0.255 62.249 62.300 0.340 0.000 0.818 315 V CB 1.485 33.431 31.823 0.205 0.000 1.019 315 V HN 0.372 nan 8.190 nan 0.000 0.434 316 S N 1.740 117.707 115.700 0.445 0.000 2.470 316 S HA 0.094 4.563 4.470 -0.001 0.000 0.222 316 S C 0.702 175.430 174.600 0.213 0.000 1.024 316 S CA 0.375 58.819 58.200 0.407 0.000 0.931 316 S CB 0.069 63.559 63.200 0.483 0.000 0.791 316 S HN 0.938 nan 8.310 nan 0.000 0.513 317 C N 0.180 119.588 119.300 0.180 0.000 3.321 317 C HA 0.931 5.391 4.460 -0.001 0.000 0.329 317 C C -1.504 173.564 174.990 0.129 0.000 1.394 317 C CA -1.416 57.684 59.018 0.136 0.000 1.291 317 C CB 0.720 28.544 27.740 0.141 0.000 1.606 317 C HN 0.755 nan 8.230 nan 0.000 0.463 318 L N -0.723 120.576 121.223 0.127 0.000 2.710 318 L HA 1.077 5.416 4.340 -0.001 0.000 0.260 318 L C -0.526 176.462 176.870 0.196 0.000 0.993 318 L CA -0.047 54.882 54.840 0.148 0.000 0.877 318 L CB 1.385 43.504 42.059 0.099 0.000 1.461 318 L HN 1.766 nan 8.230 nan 0.000 0.413 319 G N 0.172 109.144 108.800 0.285 0.000 2.702 319 G HA2 0.599 4.559 3.960 -0.001 0.000 0.296 319 G HA3 0.599 4.559 3.960 -0.001 0.000 0.296 319 G C -1.951 173.228 174.900 0.465 0.000 1.463 319 G CA -0.634 44.699 45.100 0.388 0.000 0.890 319 G HN 0.608 nan 8.290 nan 0.000 0.534 320 V N 1.219 121.307 119.914 0.290 0.000 2.532 320 V HA 0.645 4.765 4.120 -0.001 0.000 0.295 320 V C 1.023 177.007 176.094 -0.183 0.000 1.041 320 V CA -0.375 61.968 62.300 0.071 0.000 0.926 320 V CB 1.670 33.533 31.823 0.066 0.000 0.992 320 V HN 1.100 nan 8.190 nan 0.000 0.457 321 T N -0.194 114.020 114.554 -0.567 0.000 2.898 321 T HA 0.096 4.445 4.350 -0.001 0.000 0.301 321 T C 0.728 175.248 174.700 -0.300 0.000 1.049 321 T CA -0.477 61.172 62.100 -0.750 0.000 1.095 321 T CB 0.663 68.985 68.868 -0.910 0.000 0.976 321 T HN 0.618 nan 8.240 nan 0.000 0.539 322 D N 1.241 121.516 120.400 -0.208 0.000 2.182 322 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 322 D C 1.587 177.828 176.300 -0.097 0.000 0.986 322 D CA 1.437 55.378 54.000 -0.099 0.000 0.847 322 D CB -0.216 40.547 40.800 -0.062 0.000 0.942 322 D HN 0.882 nan 8.370 nan 0.000 0.467 323 D N -1.045 119.279 120.400 -0.127 0.000 2.340 323 D HA 0.092 4.731 4.640 -0.001 0.000 0.220 323 D C 1.518 177.763 176.300 -0.092 0.000 1.039 323 D CA 0.717 54.662 54.000 -0.093 0.000 0.866 323 D CB -0.425 40.328 40.800 -0.078 0.000 0.913 323 D HN 0.158 nan 8.370 nan 0.000 0.523 324 G N 0.720 109.450 108.800 -0.117 0.000 2.187 324 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.261 324 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.261 324 G C 0.942 175.791 174.900 -0.084 0.000 1.000 324 G CA 0.684 45.731 45.100 -0.087 0.000 0.718 324 G HN 0.282 nan 8.290 nan 0.000 0.519 325 M N -0.310 119.217 119.600 -0.120 0.000 2.595 325 M HA 0.502 4.982 4.480 -0.001 0.000 0.248 325 M C 1.109 177.354 176.300 -0.092 0.000 1.119 325 M CA 1.237 56.479 55.300 -0.097 0.000 1.079 325 M CB -0.652 31.888 32.600 -0.100 0.000 1.472 325 M HN 1.179 nan 8.290 nan 0.000 0.501 326 A N -0.432 122.311 122.820 -0.127 0.000 2.586 326 A HA 0.652 4.971 4.320 -0.001 0.000 0.291 326 A C -1.329 176.259 177.584 0.008 0.000 1.062 326 A CA -0.705 51.308 52.037 -0.039 0.000 0.666 326 A CB 1.251 20.235 19.000 -0.027 0.000 1.281 326 A HN -0.074 nan 8.150 nan 0.000 0.421 327 V N 0.484 120.523 119.914 0.209 0.000 2.540 327 V HA 0.766 4.885 4.120 -0.001 0.000 0.302 327 V C 0.373 176.780 176.094 0.522 0.000 1.035 327 V CA -0.091 62.394 62.300 0.307 0.000 0.873 327 V CB 1.450 33.392 31.823 0.197 0.000 0.992 327 V HN 1.684 nan 8.190 nan 0.000 0.428 328 A N 3.291 126.489 122.820 0.629 0.000 2.324 328 A HA 0.930 5.249 4.320 -0.001 0.000 0.330 328 A C 0.112 177.891 177.584 0.325 0.000 1.165 328 A CA -0.404 51.929 52.037 0.492 0.000 0.813 328 A CB 1.272 20.457 19.000 0.308 0.000 1.197 328 A HN 0.986 nan 8.150 nan 0.000 0.484 329 T N -0.425 114.315 114.554 0.311 0.000 2.876 329 T HA 0.771 5.121 4.350 -0.001 0.000 0.289 329 T C 0.061 174.857 174.700 0.160 0.000 1.014 329 T CA -0.097 62.140 62.100 0.230 0.000 0.986 329 T CB 1.738 70.760 68.868 0.256 0.000 1.021 329 T HN 1.249 nan 8.240 nan 0.000 0.458 330 G N 0.075 108.950 108.800 0.125 0.000 2.489 330 G HA2 0.678 4.638 3.960 -0.001 0.000 0.327 330 G HA3 0.678 4.638 3.960 -0.001 0.000 0.327 330 G C -1.015 173.942 174.900 0.094 0.000 1.189 330 G CA -0.770 44.380 45.100 0.082 0.000 0.962 330 G HN 0.959 nan 8.290 nan 0.000 0.486 331 S N -1.080 114.632 115.700 0.020 0.000 2.651 331 S HA 0.481 4.951 4.470 -0.001 0.000 0.279 331 S C 0.492 175.034 174.600 -0.098 0.000 1.148 331 S CA -0.662 57.496 58.200 -0.070 0.000 0.837 331 S CB 0.776 63.803 63.200 -0.288 0.000 1.138 331 S HN 0.818 nan 8.310 nan 0.000 0.478 332 W N 1.321 122.592 121.300 -0.048 0.000 2.525 332 W HA 0.070 4.730 4.660 -0.000 0.000 0.259 332 W C 0.108 176.575 176.519 -0.086 0.000 1.253 332 W CA 1.204 58.490 57.345 -0.099 0.000 1.262 332 W CB -1.083 28.228 29.460 -0.248 0.000 1.122 332 W HN 0.766 nan 8.180 nan 0.000 0.607 333 D N 0.320 120.430 120.400 -0.482 0.000 2.370 333 D HA 0.045 4.685 4.640 -0.001 0.000 0.230 333 D C 1.347 177.500 176.300 -0.245 0.000 1.143 333 D CA 0.747 54.554 54.000 -0.322 0.000 0.834 333 D CB -0.269 40.182 40.800 -0.583 0.000 0.944 333 D HN 0.153 nan 8.370 nan 0.000 0.504 334 S N -2.278 113.275 115.700 -0.244 0.000 2.769 334 S HA -0.272 4.198 4.470 -0.001 0.000 0.264 334 S C -0.030 174.341 174.600 -0.382 0.000 1.288 334 S CA 0.444 58.456 58.200 -0.313 0.000 1.378 334 S CB -2.685 60.286 63.200 -0.382 0.000 1.702 334 S HN 0.300 nan 8.310 nan 0.000 0.656 335 F N 1.527 121.404 119.950 -0.121 0.000 2.399 335 F HA 0.811 5.337 4.527 -0.001 0.000 0.328 335 F C 0.567 176.270 175.800 -0.161 0.000 1.084 335 F CA -0.950 56.962 58.000 -0.146 0.000 1.053 335 F CB 0.991 39.889 39.000 -0.170 0.000 1.209 335 F HN 0.142 nan 8.300 nan 0.000 0.502 336 L N 2.173 123.373 121.223 -0.039 0.000 2.354 336 L HA 0.576 4.915 4.340 -0.001 0.000 0.269 336 L C -0.739 176.060 176.870 -0.118 0.000 1.005 336 L CA -0.613 54.159 54.840 -0.115 0.000 0.819 336 L CB 2.137 44.005 42.059 -0.318 0.000 1.311 336 L HN 0.526 nan 8.230 nan 0.000 0.423 337 K N 2.676 123.069 120.400 -0.012 0.000 2.426 337 K HA 0.657 4.977 4.320 -0.001 0.000 0.251 337 K C -1.481 175.099 176.600 -0.035 0.000 0.941 337 K CA -0.817 55.397 56.287 -0.122 0.000 0.808 337 K CB 2.582 34.948 32.500 -0.224 0.000 1.265 337 K HN 0.265 nan 8.250 nan 0.000 0.432 338 I N 1.872 122.327 120.570 -0.192 0.000 2.377 338 I HA 0.388 4.557 4.170 -0.001 0.000 0.293 338 I C -0.899 175.121 176.117 -0.162 0.000 0.987 338 I CA -0.732 60.593 61.300 0.042 0.000 1.185 338 I CB 0.594 38.653 38.000 0.099 0.000 1.341 338 I HN 0.541 nan 8.210 nan 0.000 0.455 339 W N 5.827 127.170 121.300 0.072 0.000 2.864 339 W HA 0.599 5.258 4.660 -0.001 0.000 0.343 339 W C -0.001 176.529 176.519 0.018 0.000 1.109 339 W CA -0.314 57.050 57.345 0.033 0.000 1.192 339 W CB 1.231 30.712 29.460 0.034 0.000 1.426 339 W HN 0.654 nan 8.180 nan 0.000 0.529 340 N N 0.000 118.832 118.700 0.220 0.000 1.763 340 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 340 N CA 0.000 53.118 53.050 0.113 0.000 0.885 340 N CB 0.000 38.516 38.487 0.049 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667