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 2vdi_1_B DATA FIRST_RESID 8 DATA SEQUENCE KAGAGFKAGV KDYRLTYYTP DYVVRDTDIL AAFRMTPQPG VPPEECGAAV DATA SEQUENCE AAESSTGTWT TVWTDGLTSL DRYKGRCYDI EPVPGEDNQY IAYVAYXIDL DATA SEQUENCE FEEGSVTNMF TSIVGNVFGF KALRALRLED LRIPPAYVKT FVGXPHGIQV DATA SEQUENCE ERDKLNKYGR GLLGCTIKPK LGLSAKNYGR AVYESLRGGL DFTXDDENVN DATA SEQUENCE SQPFMRWRDR FLFVAEAIYK AQAETGEVKG HYLNATAGTC EEMMKRAVXA DATA SEQUENCE KELGVPIIMH DYLTGGFTAN TSLAIYCRDN GLLLHIHRAM HAVIDRQRNH DATA SEQUENCE GIHFRVLAKA LRMSGGDHLH SGTVVGKLEG EREVTLGFVD LMRDDYVEKD DATA SEQUENCE RSRGIYFTQD WXSMPGVMPV ASGGIHVWHM PALVEIFGDD ACLQFGGGTL DATA SEQUENCE GHPWGNAPGA AANRVALEAC TQARNEGRDL AREGGDVIRS ACKWSPELAA DATA SEQUENCE ACEVWKEIKF EFDTIDKL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.601 176.600 0.002 0.000 0.988 8 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 8 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 9 A N 2.406 125.227 122.820 0.002 0.000 2.547 9 A HA 0.432 4.752 4.320 -0.000 0.000 0.233 9 A C 0.665 178.252 177.584 0.006 0.000 1.067 9 A CA 1.056 53.096 52.037 0.005 0.000 0.763 9 A CB 0.228 19.231 19.000 0.005 0.000 1.007 9 A HN 0.835 nan 8.150 nan 0.000 0.506 10 G N -0.550 108.256 108.800 0.011 0.000 2.945 10 G HA2 0.546 4.506 3.960 -0.000 0.000 0.156 10 G HA3 0.546 4.506 3.960 -0.000 0.000 0.156 10 G C 0.340 175.250 174.900 0.016 0.000 1.375 10 G CA 0.046 45.153 45.100 0.012 0.000 1.039 10 G HN 1.617 nan 8.290 nan 0.000 0.586 11 A N 0.110 122.942 122.820 0.021 0.000 2.457 11 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 11 A C 0.749 178.364 177.584 0.052 0.000 1.288 11 A CA 0.341 52.395 52.037 0.029 0.000 0.956 11 A CB -0.596 18.419 19.000 0.024 0.000 1.135 11 A HN 1.030 nan 8.150 nan 0.000 0.535 12 G N 0.599 109.432 108.800 0.055 0.000 2.557 12 G HA2 0.494 4.454 3.960 -0.000 0.000 0.302 12 G HA3 0.494 4.454 3.960 -0.000 0.000 0.302 12 G C -0.479 174.514 174.900 0.156 0.000 1.311 12 G CA -0.676 44.480 45.100 0.093 0.000 1.030 12 G HN 0.636 nan 8.290 nan 0.000 0.509 13 F N 0.895 120.866 119.950 0.035 0.000 2.445 13 F HA 0.500 5.027 4.527 -0.000 0.000 0.359 13 F C 0.339 176.155 175.800 0.026 0.000 1.101 13 F CA -0.982 57.049 58.000 0.052 0.000 1.177 13 F CB 0.906 39.963 39.000 0.096 0.000 1.110 13 F HN 0.187 nan 8.300 nan 0.000 0.522 14 K N 6.330 126.455 120.400 -0.459 0.000 2.483 14 K HA 0.646 4.966 4.320 -0.000 0.000 0.256 14 K C -1.003 175.176 176.600 -0.703 0.000 0.961 14 K CA -0.677 55.268 56.287 -0.570 0.000 0.873 14 K CB 1.197 33.559 32.500 -0.230 0.000 1.107 14 K HN 0.803 nan 8.250 nan 0.000 0.432 15 A N 2.615 124.895 122.820 -0.900 0.000 2.425 15 A HA 0.638 4.958 4.320 -0.000 0.000 0.249 15 A C 0.388 177.843 177.584 -0.214 0.000 1.084 15 A CA 0.796 52.548 52.037 -0.474 0.000 0.781 15 A CB 0.202 19.023 19.000 -0.298 0.000 1.019 15 A HN 0.993 nan 8.150 nan 0.000 0.490 16 G N -0.580 108.144 108.800 -0.127 0.000 2.340 16 G HA2 0.369 4.329 3.960 -0.000 0.000 0.527 16 G HA3 0.369 4.329 3.960 -0.000 0.000 0.527 16 G C -1.033 173.802 174.900 -0.108 0.000 1.381 16 G CA -0.413 44.629 45.100 -0.097 0.000 1.001 16 G HN 1.323 nan 8.290 nan 0.000 0.626 17 V N 1.379 121.254 119.914 -0.066 0.000 2.546 17 V HA 0.668 4.788 4.120 -0.000 0.000 0.284 17 V C 0.635 176.696 176.094 -0.056 0.000 1.050 17 V CA 0.597 62.862 62.300 -0.058 0.000 0.981 17 V CB 1.131 32.988 31.823 0.058 0.000 0.990 17 V HN 1.088 nan 8.190 nan 0.000 0.474 18 K N 1.757 122.104 120.400 -0.089 0.000 2.509 18 K HA 0.582 4.902 4.320 -0.000 0.000 0.266 18 K C -1.481 175.055 176.600 -0.106 0.000 0.987 18 K CA -1.084 55.162 56.287 -0.068 0.000 0.868 18 K CB 1.669 34.141 32.500 -0.047 0.000 1.421 18 K HN 0.323 nan 8.250 nan 0.000 0.444 19 D N 1.191 121.561 120.400 -0.049 0.000 2.455 19 D HA 0.014 4.654 4.640 -0.000 0.000 0.241 19 D C 0.553 176.866 176.300 0.021 0.000 1.138 19 D CA 0.254 54.241 54.000 -0.021 0.000 0.877 19 D CB 0.202 41.020 40.800 0.030 0.000 1.187 19 D HN 0.443 nan 8.370 nan 0.000 0.451 20 Y N 1.621 121.979 120.300 0.097 0.000 2.207 20 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 20 Y C 2.403 178.426 175.900 0.205 0.000 1.156 20 Y CA 1.368 59.562 58.100 0.156 0.000 1.182 20 Y CB -0.283 38.204 38.460 0.045 0.000 0.979 20 Y HN 0.480 nan 8.280 nan 0.000 0.521 21 R N 0.357 121.019 120.500 0.270 0.000 2.193 21 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 21 R C 1.684 178.100 176.300 0.194 0.000 1.110 21 R CA 1.611 57.845 56.100 0.224 0.000 0.988 21 R CB -1.062 29.307 30.300 0.115 0.000 0.871 21 R HN 0.357 nan 8.270 nan 0.000 0.458 22 L N 0.815 122.118 121.223 0.134 0.000 2.275 22 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 22 L C 1.450 178.331 176.870 0.019 0.000 1.119 22 L CA 1.423 56.305 54.840 0.070 0.000 0.790 22 L CB -0.133 41.950 42.059 0.040 0.000 0.919 22 L HN 0.324 nan 8.230 nan 0.000 0.443 23 T N -3.329 111.229 114.554 0.007 0.000 2.987 23 T HA 0.058 4.408 4.350 -0.000 0.000 0.248 23 T C 0.973 175.460 174.700 -0.354 0.000 0.997 23 T CA 0.228 62.185 62.100 -0.237 0.000 1.013 23 T CB 0.145 68.757 68.868 -0.428 0.000 1.077 23 T HN 0.111 nan 8.240 nan 0.000 0.483 24 Y N -0.348 119.995 120.300 0.073 0.000 2.481 24 Y HA 0.423 4.973 4.550 -0.000 0.000 0.247 24 Y C 0.020 175.972 175.900 0.087 0.000 1.151 24 Y CA -1.205 56.922 58.100 0.045 0.000 1.238 24 Y CB 0.493 38.977 38.460 0.041 0.000 1.179 24 Y HN 0.171 nan 8.280 nan 0.000 0.524 25 Y N 2.299 122.652 120.300 0.088 0.000 2.434 25 Y HA 0.412 4.962 4.550 0.000 0.000 0.341 25 Y C -0.045 175.874 175.900 0.033 0.000 0.965 25 Y CA -1.419 56.710 58.100 0.049 0.000 1.205 25 Y CB 0.621 39.104 38.460 0.037 0.000 1.121 25 Y HN 0.032 nan 8.280 nan 0.000 0.507 26 T N 5.581 119.946 114.554 -0.315 0.000 3.327 26 T HA 0.277 4.627 4.350 -0.000 0.000 0.373 26 T C -2.390 172.159 174.700 -0.253 0.000 1.589 26 T CA -1.803 60.143 62.100 -0.257 0.000 1.497 26 T CB 1.079 69.873 68.868 -0.123 0.000 1.032 26 T HN 0.452 nan 8.240 nan 0.000 0.640 27 P HA 0.086 nan 4.420 nan 0.000 0.233 27 P C 0.239 177.505 177.300 -0.057 0.000 1.167 27 P CA 0.622 63.546 63.100 -0.294 0.000 0.770 27 P CB 0.277 31.742 31.700 -0.391 0.000 0.837 28 D N -1.974 118.401 120.400 -0.041 0.000 2.369 28 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 28 D C 0.433 176.753 176.300 0.034 0.000 1.077 28 D CA -0.293 53.706 54.000 -0.002 0.000 0.842 28 D CB -0.431 40.359 40.800 -0.017 0.000 0.947 28 D HN 0.167 nan 8.370 nan 0.000 0.509 29 Y N 1.914 122.176 120.300 -0.063 0.000 2.620 29 Y HA 0.087 4.637 4.550 -0.000 0.000 0.330 29 Y C -0.175 175.655 175.900 -0.118 0.000 1.186 29 Y CA -0.082 57.969 58.100 -0.082 0.000 1.467 29 Y CB 0.564 38.981 38.460 -0.072 0.000 1.262 29 Y HN -0.339 nan 8.280 nan 0.000 0.550 30 V N 8.577 128.037 119.914 -0.756 0.000 2.333 30 V HA 0.222 4.342 4.120 -0.000 0.000 0.274 30 V C -0.306 175.169 176.094 -1.032 0.000 1.028 30 V CA -0.824 61.083 62.300 -0.656 0.000 0.851 30 V CB 0.760 32.362 31.823 -0.368 0.000 1.000 30 V HN 0.757 nan 8.190 nan 0.000 0.456 31 V N 4.114 123.535 119.914 -0.823 0.000 2.872 31 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 31 V C 0.390 176.244 176.094 -0.400 0.000 1.072 31 V CA -0.437 61.464 62.300 -0.664 0.000 1.148 31 V CB 0.104 31.613 31.823 -0.522 0.000 0.954 31 V HN 0.836 nan 8.190 nan 0.000 0.490 32 R N 2.346 122.701 120.500 -0.240 0.000 2.486 32 R HA 0.354 4.694 4.340 -0.000 0.000 0.286 32 R C 0.200 176.444 176.300 -0.093 0.000 0.999 32 R CA -0.645 55.374 56.100 -0.135 0.000 0.993 32 R CB 0.932 31.198 30.300 -0.057 0.000 1.084 32 R HN 0.766 nan 8.270 nan 0.000 0.487 33 D N 0.483 120.840 120.400 -0.071 0.000 2.378 33 D HA -0.099 4.541 4.640 -0.000 0.000 0.222 33 D C 1.394 177.674 176.300 -0.033 0.000 0.980 33 D CA 1.349 55.318 54.000 -0.051 0.000 0.907 33 D CB 0.156 40.935 40.800 -0.034 0.000 0.899 33 D HN 0.634 nan 8.370 nan 0.000 0.527 34 T N -3.068 111.475 114.554 -0.019 0.000 3.040 34 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 34 T C 0.490 175.195 174.700 0.008 0.000 1.058 34 T CA -0.529 61.574 62.100 0.005 0.000 0.988 34 T CB 0.395 69.278 68.868 0.026 0.000 0.993 34 T HN -0.247 nan 8.240 nan 0.000 0.519 35 D N 1.724 122.124 120.400 -0.000 0.000 2.414 35 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 35 D C -0.188 176.101 176.300 -0.019 0.000 1.129 35 D CA -0.365 53.654 54.000 0.032 0.000 0.885 35 D CB 0.725 41.548 40.800 0.039 0.000 1.198 35 D HN 0.227 nan 8.370 nan 0.000 0.437 36 I N 2.270 122.854 120.570 0.024 0.000 2.416 36 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 36 I C 0.049 176.205 176.117 0.065 0.000 1.051 36 I CA -0.059 61.201 61.300 -0.067 0.000 1.375 36 I CB 0.472 38.310 38.000 -0.270 0.000 1.407 36 I HN 0.052 nan 8.210 nan 0.000 0.516 37 L N 6.341 127.468 121.223 -0.160 0.000 2.334 37 L HA 0.874 5.214 4.340 -0.000 0.000 0.276 37 L C -0.134 176.608 176.870 -0.214 0.000 1.014 37 L CA -0.778 53.948 54.840 -0.191 0.000 0.815 37 L CB 1.604 43.314 42.059 -0.583 0.000 1.268 37 L HN 0.646 nan 8.230 nan 0.000 0.428 38 A N 2.028 124.915 122.820 0.111 0.000 2.371 38 A HA 0.869 5.189 4.320 -0.000 0.000 0.311 38 A C -0.695 176.947 177.584 0.096 0.000 1.068 38 A CA -0.544 51.517 52.037 0.041 0.000 0.744 38 A CB 1.754 20.731 19.000 -0.039 0.000 1.239 38 A HN 0.752 nan 8.150 nan 0.000 0.435 39 A N 1.888 124.648 122.820 -0.100 0.000 2.277 39 A HA 0.698 5.018 4.320 -0.000 0.000 0.318 39 A C -1.174 176.049 177.584 -0.602 0.000 1.339 39 A CA -0.274 51.479 52.037 -0.473 0.000 0.875 39 A CB -0.290 18.251 19.000 -0.765 0.000 1.158 39 A HN 0.606 nan 8.150 nan 0.000 0.514 40 F N 1.593 121.342 119.950 -0.334 0.000 2.404 40 F HA 0.428 4.955 4.527 -0.000 0.000 0.354 40 F C 0.998 176.642 175.800 -0.260 0.000 1.122 40 F CA -0.270 57.572 58.000 -0.263 0.000 1.080 40 F CB 1.429 40.284 39.000 -0.241 0.000 1.131 40 F HN 0.600 nan 8.300 nan 0.000 0.471 41 R N 5.033 125.516 120.500 -0.028 0.000 2.248 41 R HA 0.397 4.737 4.340 -0.000 0.000 0.328 41 R C -0.830 175.478 176.300 0.012 0.000 1.067 41 R CA -0.171 55.919 56.100 -0.016 0.000 0.924 41 R CB 0.451 30.749 30.300 -0.004 0.000 1.013 41 R HN 0.809 nan 8.270 nan 0.000 0.454 42 M N 3.852 123.468 119.600 0.026 0.000 2.243 42 M HA 0.277 4.757 4.480 -0.000 0.000 0.324 42 M C -1.222 175.122 176.300 0.073 0.000 1.031 42 M CA -0.322 54.986 55.300 0.013 0.000 0.949 42 M CB 2.154 34.753 32.600 -0.002 0.000 1.615 42 M HN 0.482 nan 8.290 nan 0.000 0.430 43 T N 6.320 120.902 114.554 0.047 0.000 2.963 43 T HA 0.477 4.827 4.350 -0.000 0.000 0.343 43 T C -2.658 172.078 174.700 0.060 0.000 1.146 43 T CA -1.199 60.941 62.100 0.068 0.000 1.016 43 T CB 0.638 69.538 68.868 0.054 0.000 1.046 43 T HN 0.403 nan 8.240 nan 0.000 0.496 44 P HA 0.219 nan 4.420 nan 0.000 0.276 44 P C -0.015 177.315 177.300 0.050 0.000 1.244 44 P CA -0.746 62.383 63.100 0.049 0.000 0.801 44 P CB 0.623 32.348 31.700 0.041 0.000 1.006 45 Q N 1.432 121.255 119.800 0.037 0.000 2.421 45 Q HA 0.162 4.502 4.340 -0.000 0.000 0.255 45 Q C -1.993 174.027 176.000 0.034 0.000 1.013 45 Q CA -1.310 54.514 55.803 0.034 0.000 0.895 45 Q CB -0.901 27.856 28.738 0.032 0.000 1.271 45 Q HN 0.334 nan 8.270 nan 0.000 0.460 46 P HA -0.026 nan 4.420 nan 0.000 0.262 46 P C 0.442 177.756 177.300 0.023 0.000 1.182 46 P CA 1.012 64.129 63.100 0.028 0.000 0.761 46 P CB 0.214 31.927 31.700 0.022 0.000 0.795 47 G N 1.380 110.193 108.800 0.022 0.000 2.148 47 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 47 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 47 G C -0.079 174.826 174.900 0.009 0.000 0.981 47 G CA -0.178 44.931 45.100 0.014 0.000 0.670 47 G HN 0.526 nan 8.290 nan 0.000 0.528 48 V N 1.851 121.770 119.914 0.008 0.000 2.334 48 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 48 V C -1.577 174.492 176.094 -0.041 0.000 1.016 48 V CA -1.662 60.634 62.300 -0.005 0.000 0.832 48 V CB 1.622 33.449 31.823 0.007 0.000 0.999 48 V HN 0.127 nan 8.190 nan 0.000 0.439 49 P HA 0.170 nan 4.420 nan 0.000 0.269 49 P C -2.061 175.107 177.300 -0.220 0.000 1.209 49 P CA -1.133 61.889 63.100 -0.129 0.000 0.776 49 P CB 0.231 31.857 31.700 -0.123 0.000 0.876 50 P HA -0.197 nan 4.420 nan 0.000 0.216 50 P C 1.109 178.142 177.300 -0.444 0.000 1.153 50 P CA 1.539 64.305 63.100 -0.557 0.000 0.858 50 P CB 0.042 31.127 31.700 -1.026 0.000 0.789 51 E N -0.481 119.430 120.200 -0.482 0.000 2.085 51 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 51 E C 2.041 178.397 176.600 -0.407 0.000 0.994 51 E CA 1.277 57.270 56.400 -0.678 0.000 0.801 51 E CB -0.656 28.507 29.700 -0.895 0.000 0.743 51 E HN 0.272 nan 8.360 nan 0.000 0.453 52 E N -0.015 120.041 120.200 -0.241 0.000 2.107 52 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 52 E C 1.887 178.426 176.600 -0.102 0.000 0.982 52 E CA 0.948 57.295 56.400 -0.089 0.000 0.809 52 E CB -0.499 29.186 29.700 -0.025 0.000 0.756 52 E HN 0.308 nan 8.360 nan 0.000 0.459 53 C N -0.389 118.814 119.300 -0.162 0.000 2.446 53 C HA 0.115 4.575 4.460 -0.000 0.000 0.277 53 C C 2.687 177.515 174.990 -0.271 0.000 1.275 53 C CA 1.294 60.197 59.018 -0.191 0.000 1.727 53 C CB -1.369 26.274 27.740 -0.163 0.000 2.010 53 C HN 0.628 nan 8.230 nan 0.000 0.486 54 G N -0.069 108.582 108.800 -0.248 0.000 2.422 54 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 54 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 54 G C 1.921 176.697 174.900 -0.208 0.000 1.146 54 G CA 1.081 46.047 45.100 -0.225 0.000 0.769 54 G HN 0.720 nan 8.290 nan 0.000 0.547 55 A N 1.052 123.784 122.820 -0.146 0.000 1.929 55 A HA 0.376 4.696 4.320 -0.000 0.000 0.216 55 A C 2.805 180.180 177.584 -0.348 0.000 1.176 55 A CA 1.960 53.961 52.037 -0.060 0.000 0.628 55 A CB -0.704 18.375 19.000 0.131 0.000 0.816 55 A HN 0.710 nan 8.150 nan 0.000 0.444 56 A N -0.316 122.169 122.820 -0.557 0.000 1.883 56 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 56 A C 2.231 179.197 177.584 -1.029 0.000 1.186 56 A CA 1.923 53.233 52.037 -1.212 0.000 0.624 56 A CB -1.104 17.339 19.000 -0.928 0.000 0.822 56 A HN 0.398 nan 8.150 nan 0.000 0.444 57 V N -0.095 119.362 119.914 -0.761 0.000 2.287 57 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 57 V C 3.080 178.851 176.094 -0.538 0.000 1.053 57 V CA 2.187 64.051 62.300 -0.726 0.000 1.027 57 V CB -1.315 30.035 31.823 -0.787 0.000 0.646 57 V HN 0.647 nan 8.190 nan 0.000 0.447 58 A N -0.268 122.304 122.820 -0.413 0.000 1.902 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 58 A C 2.405 179.779 177.584 -0.350 0.000 1.181 58 A CA 2.276 54.153 52.037 -0.266 0.000 0.623 58 A CB -0.780 18.139 19.000 -0.134 0.000 0.818 58 A HN 0.593 nan 8.150 nan 0.000 0.443 59 A N -0.533 121.864 122.820 -0.705 0.000 1.855 59 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 59 A C 1.843 179.119 177.584 -0.514 0.000 1.191 59 A CA 1.462 52.862 52.037 -1.062 0.000 0.613 59 A CB -0.371 17.788 19.000 -1.400 0.000 0.829 59 A HN 0.467 nan 8.150 nan 0.000 0.442 60 E N 0.407 120.313 120.200 -0.491 0.000 2.502 60 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 60 E C 1.227 177.748 176.600 -0.131 0.000 1.062 60 E CA 0.833 57.080 56.400 -0.256 0.000 0.867 60 E CB -0.040 29.464 29.700 -0.327 0.000 0.888 60 E HN 0.692 nan 8.360 nan 0.000 0.510 61 S N -0.832 114.800 115.700 -0.114 0.000 2.568 61 S HA 0.150 4.620 4.470 -0.000 0.000 0.232 61 S C 1.267 175.937 174.600 0.118 0.000 0.975 61 S CA 0.252 58.477 58.200 0.041 0.000 0.949 61 S CB 0.317 63.601 63.200 0.140 0.000 0.829 61 S HN 0.139 nan 8.310 nan 0.000 0.479 62 S N 1.183 116.915 115.700 0.053 0.000 4.948 62 S HA 0.154 4.624 4.470 -0.000 0.000 0.154 62 S C 1.306 175.928 174.600 0.036 0.000 1.026 62 S CA 0.609 58.859 58.200 0.084 0.000 1.308 62 S CB -0.169 63.140 63.200 0.182 0.000 1.915 62 S HN 0.564 nan 8.310 nan 0.000 0.680 63 T N -1.030 113.561 114.554 0.063 0.000 2.992 63 T HA 0.475 4.825 4.350 -0.000 0.000 0.255 63 T C 0.870 175.624 174.700 0.090 0.000 0.938 63 T CA 0.455 62.607 62.100 0.087 0.000 0.895 63 T CB 0.065 69.035 68.868 0.170 0.000 1.221 63 T HN 0.754 nan 8.240 nan 0.000 0.512 64 G N 0.396 109.217 108.800 0.037 0.000 2.437 64 G HA2 0.557 4.517 3.960 -0.000 0.000 0.319 64 G HA3 0.557 4.517 3.960 -0.000 0.000 0.319 64 G C -0.808 174.150 174.900 0.097 0.000 1.158 64 G CA -0.201 44.943 45.100 0.074 0.000 0.899 64 G HN 0.291 nan 8.290 nan 0.000 0.502 65 T N -0.952 113.692 114.554 0.150 0.000 2.693 65 T HA 0.417 4.767 4.350 -0.000 0.000 0.278 65 T C 0.787 175.626 174.700 0.232 0.000 0.994 65 T CA -0.464 61.766 62.100 0.216 0.000 1.033 65 T CB 0.782 69.728 68.868 0.130 0.000 1.342 65 T HN 0.673 nan 8.240 nan 0.000 0.538 66 W N 0.671 122.068 121.300 0.162 0.000 2.595 66 W HA 0.260 4.920 4.660 0.000 0.000 0.257 66 W C 0.348 176.844 176.519 -0.038 0.000 1.267 66 W CA 0.551 57.945 57.345 0.082 0.000 1.300 66 W CB -1.036 28.482 29.460 0.097 0.000 1.120 66 W HN 0.532 nan 8.180 nan 0.000 0.618 67 T N 1.034 115.111 114.554 -0.796 0.000 2.896 67 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 67 T C -0.434 174.035 174.700 -0.384 0.000 1.108 67 T CA -0.355 61.310 62.100 -0.725 0.000 1.004 67 T CB 1.788 69.859 68.868 -1.328 0.000 1.159 67 T HN -0.193 nan 8.240 nan 0.000 0.499 68 T N 2.740 117.181 114.554 -0.188 0.000 2.888 68 T HA 0.431 4.781 4.350 -0.000 0.000 0.301 68 T C 0.269 175.027 174.700 0.096 0.000 1.001 68 T CA -0.395 61.700 62.100 -0.007 0.000 1.147 68 T CB 0.108 69.016 68.868 0.067 0.000 0.931 68 T HN 0.669 nan 8.240 nan 0.000 0.541 69 V N 2.845 122.779 119.914 0.032 0.000 2.581 69 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 69 V C 1.171 177.121 176.094 -0.239 0.000 1.041 69 V CA -1.207 61.028 62.300 -0.109 0.000 0.907 69 V CB 1.327 33.001 31.823 -0.247 0.000 0.994 69 V HN 1.050 nan 8.190 nan 0.000 0.442 70 W N 2.527 123.400 121.300 -0.712 0.000 2.425 70 W HA -0.095 4.564 4.660 -0.000 0.000 0.277 70 W C 1.424 177.711 176.519 -0.387 0.000 1.231 70 W CA 1.391 58.153 57.345 -0.972 0.000 1.248 70 W CB -1.598 26.951 29.460 -1.519 0.000 1.117 70 W HN 0.753 nan 8.180 nan 0.000 0.568 71 T N -1.048 112.877 114.554 -1.048 0.000 2.977 71 T HA -0.209 4.141 4.350 -0.000 0.000 0.271 71 T C 1.111 175.598 174.700 -0.355 0.000 1.105 71 T CA 1.557 63.105 62.100 -0.920 0.000 1.116 71 T CB -0.589 67.653 68.868 -1.043 0.000 0.878 71 T HN -0.086 nan 8.240 nan 0.000 0.509 72 D N 2.131 122.394 120.400 -0.229 0.000 2.133 72 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 72 D C 2.365 178.649 176.300 -0.027 0.000 0.997 72 D CA 1.549 55.497 54.000 -0.087 0.000 0.840 72 D CB -0.942 39.842 40.800 -0.027 0.000 0.947 72 D HN 0.594 nan 8.370 nan 0.000 0.452 73 G N 0.137 108.942 108.800 0.010 0.000 2.471 73 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.219 73 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.219 73 G C 1.689 176.619 174.900 0.050 0.000 1.125 73 G CA 0.091 45.224 45.100 0.054 0.000 0.775 73 G HN 0.275 nan 8.290 nan 0.000 0.548 74 L N -0.221 121.019 121.223 0.028 0.000 2.201 74 L HA 0.081 4.421 4.340 -0.000 0.000 0.212 74 L C 1.971 178.852 176.870 0.018 0.000 1.105 74 L CA 0.746 55.603 54.840 0.029 0.000 0.775 74 L CB -0.270 41.791 42.059 0.003 0.000 0.913 74 L HN 0.237 nan 8.230 nan 0.000 0.440 75 T N -2.334 112.226 114.554 0.010 0.000 2.819 75 T HA 0.257 4.607 4.350 -0.000 0.000 0.271 75 T C -0.196 174.557 174.700 0.088 0.000 0.986 75 T CA -0.452 61.682 62.100 0.057 0.000 0.989 75 T CB 1.820 70.703 68.868 0.025 0.000 1.396 75 T HN -0.077 nan 8.240 nan 0.000 0.597 76 S N 1.485 117.286 115.700 0.167 0.000 2.532 76 S HA 0.340 4.810 4.470 -0.000 0.000 0.256 76 S C 0.896 175.562 174.600 0.109 0.000 1.298 76 S CA -0.679 57.577 58.200 0.093 0.000 1.166 76 S CB 0.153 63.367 63.200 0.024 0.000 1.022 76 S HN 0.562 nan 8.310 nan 0.000 0.480 77 L N 4.003 125.264 121.223 0.064 0.000 2.081 77 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 77 L C 1.840 178.690 176.870 -0.034 0.000 1.080 77 L CA 1.960 56.822 54.840 0.037 0.000 0.754 77 L CB -0.488 41.556 42.059 -0.025 0.000 0.893 77 L HN 0.583 nan 8.230 nan 0.000 0.433 78 D N -1.018 119.339 120.400 -0.071 0.000 2.158 78 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 78 D C 2.349 178.563 176.300 -0.143 0.000 0.995 78 D CA 1.155 55.090 54.000 -0.109 0.000 0.846 78 D CB -0.083 40.666 40.800 -0.085 0.000 0.941 78 D HN 0.304 nan 8.370 nan 0.000 0.456 79 R N -1.072 119.306 120.500 -0.203 0.000 2.119 79 R HA -0.087 4.253 4.340 -0.000 0.000 0.222 79 R C 1.379 177.385 176.300 -0.490 0.000 1.088 79 R CA 0.900 56.756 56.100 -0.406 0.000 0.984 79 R CB 0.103 30.018 30.300 -0.641 0.000 0.884 79 R HN 0.253 nan 8.270 nan 0.000 0.447 80 Y N 0.379 120.659 120.300 -0.033 0.000 2.498 80 Y HA 0.139 4.689 4.550 -0.000 0.000 0.259 80 Y C 0.173 176.067 175.900 -0.010 0.000 1.086 80 Y CA -0.323 57.763 58.100 -0.024 0.000 1.287 80 Y CB 0.192 38.636 38.460 -0.027 0.000 1.146 80 Y HN -0.098 nan 8.280 nan 0.000 0.523 81 K N 1.430 121.891 120.400 0.102 0.000 2.436 81 K HA 0.283 4.603 4.320 -0.000 0.000 0.275 81 K C 0.619 177.254 176.600 0.058 0.000 0.999 81 K CA 0.170 56.530 56.287 0.121 0.000 0.980 81 K CB 0.547 33.050 32.500 0.005 0.000 0.919 81 K HN 0.143 nan 8.250 nan 0.000 0.484 82 G N 2.538 111.407 108.800 0.115 0.000 2.569 82 G HA2 0.218 4.178 3.960 -0.000 0.000 0.249 82 G HA3 0.218 4.178 3.960 -0.000 0.000 0.249 82 G C -0.789 174.085 174.900 -0.042 0.000 1.216 82 G CA -0.881 44.174 45.100 -0.075 0.000 0.845 82 G HN 0.660 nan 8.290 nan 0.000 0.568 83 R N 0.081 120.484 120.500 -0.161 0.000 2.502 83 R HA 0.268 4.608 4.340 -0.000 0.000 0.298 83 R C -1.120 175.208 176.300 0.046 0.000 1.018 83 R CA -0.624 55.421 56.100 -0.092 0.000 0.899 83 R CB 1.773 31.860 30.300 -0.354 0.000 1.181 83 R HN 0.524 nan 8.270 nan 0.000 0.444 84 C N 5.279 124.631 119.300 0.088 0.000 2.416 84 C HA 0.212 4.672 4.460 -0.000 0.000 0.355 84 C C 0.978 176.066 174.990 0.163 0.000 1.211 84 C CA -0.403 58.691 59.018 0.126 0.000 1.699 84 C CB -1.186 26.648 27.740 0.157 0.000 2.310 84 C HN 0.980 nan 8.230 nan 0.000 0.539 85 Y N 1.974 122.352 120.300 0.131 0.000 2.481 85 Y HA 0.528 5.078 4.550 0.000 0.000 0.247 85 Y C 0.191 176.152 175.900 0.103 0.000 1.151 85 Y CA -0.458 57.694 58.100 0.087 0.000 1.238 85 Y CB 0.085 38.659 38.460 0.190 0.000 1.179 85 Y HN 0.498 nan 8.280 nan 0.000 0.524 86 D N 0.700 121.026 120.400 -0.122 0.000 2.787 86 D HA 0.385 5.025 4.640 -0.000 0.000 0.215 86 D C -1.649 174.747 176.300 0.161 0.000 1.246 86 D CA -0.339 53.666 54.000 0.009 0.000 0.798 86 D CB 1.821 42.529 40.800 -0.154 0.000 1.649 86 D HN 0.210 nan 8.370 nan 0.000 0.507 87 I N 2.190 122.882 120.570 0.203 0.000 2.447 87 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 87 I C -0.218 176.023 176.117 0.206 0.000 1.023 87 I CA -0.693 60.713 61.300 0.177 0.000 1.083 87 I CB 2.175 40.209 38.000 0.055 0.000 1.245 87 I HN 0.198 nan 8.210 nan 0.000 0.434 88 E N 8.235 128.589 120.200 0.256 0.000 2.158 88 E HA 0.426 4.776 4.350 -0.000 0.000 0.271 88 E C -2.454 174.297 176.600 0.253 0.000 0.911 88 E CA -2.102 54.447 56.400 0.248 0.000 0.767 88 E CB 1.964 31.850 29.700 0.311 0.000 1.120 88 E HN 0.232 nan 8.360 nan 0.000 0.405 89 P HA 0.020 nan 4.420 nan 0.000 0.271 89 P C -0.566 176.744 177.300 0.016 0.000 1.218 89 P CA -0.275 62.897 63.100 0.120 0.000 0.780 89 P CB 0.982 32.745 31.700 0.106 0.000 0.901 90 V N 4.964 124.820 119.914 -0.097 0.000 2.364 90 V HA 0.215 4.335 4.120 -0.000 0.000 0.272 90 V C -1.765 174.292 176.094 -0.062 0.000 1.036 90 V CA -1.866 60.398 62.300 -0.059 0.000 0.880 90 V CB 0.765 32.543 31.823 -0.075 0.000 0.991 90 V HN 0.570 nan 8.190 nan 0.000 0.460 91 P HA 0.190 nan 4.420 nan 0.000 0.267 91 P C 0.863 178.148 177.300 -0.024 0.000 1.209 91 P CA 0.972 64.059 63.100 -0.021 0.000 0.763 91 P CB 0.943 32.638 31.700 -0.009 0.000 0.816 92 G N 1.778 110.561 108.800 -0.027 0.000 2.175 92 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 92 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 92 G C -0.180 174.699 174.900 -0.034 0.000 0.982 92 G CA -0.300 44.787 45.100 -0.023 0.000 0.641 92 G HN 0.578 nan 8.290 nan 0.000 0.527 93 E N 0.157 120.321 120.200 -0.061 0.000 2.246 93 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 93 E C -0.181 176.343 176.600 -0.126 0.000 0.880 93 E CA -0.551 55.798 56.400 -0.086 0.000 0.762 93 E CB 1.577 31.214 29.700 -0.105 0.000 1.180 93 E HN 0.122 nan 8.360 nan 0.000 0.416 94 D N 1.012 121.355 120.400 -0.096 0.000 2.183 94 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 94 D C 0.874 177.089 176.300 -0.141 0.000 0.969 94 D CA 0.982 54.930 54.000 -0.087 0.000 0.842 94 D CB 0.219 40.997 40.800 -0.036 0.000 0.957 94 D HN 0.197 nan 8.370 nan 0.000 0.484 95 N N -0.285 118.318 118.700 -0.161 0.000 2.365 95 N HA 0.101 4.841 4.740 -0.000 0.000 0.257 95 N C -1.218 174.163 175.510 -0.215 0.000 1.287 95 N CA -0.098 52.873 53.050 -0.131 0.000 0.882 95 N CB 0.452 38.936 38.487 -0.004 0.000 1.250 95 N HN -0.026 nan 8.380 nan 0.000 0.507 96 Q N 0.279 119.813 119.800 -0.443 0.000 2.353 96 Q HA 0.417 4.757 4.340 -0.000 0.000 0.268 96 Q C -1.534 174.092 176.000 -0.623 0.000 1.045 96 Q CA -0.671 54.928 55.803 -0.341 0.000 0.811 96 Q CB 1.618 30.261 28.738 -0.158 0.000 1.305 96 Q HN 0.213 nan 8.270 nan 0.000 0.447 97 Y N 1.461 121.754 120.300 -0.012 0.000 2.553 97 Y HA 0.440 4.990 4.550 -0.000 0.000 0.347 97 Y C -0.401 175.476 175.900 -0.039 0.000 1.019 97 Y CA -1.148 56.944 58.100 -0.015 0.000 1.032 97 Y CB 1.442 39.886 38.460 -0.025 0.000 1.284 97 Y HN 0.422 nan 8.280 nan 0.000 0.466 98 I N 2.697 123.336 120.570 0.115 0.000 2.291 98 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 98 I C 0.098 176.147 176.117 -0.113 0.000 1.050 98 I CA -0.651 60.608 61.300 -0.067 0.000 1.245 98 I CB 0.362 38.297 38.000 -0.108 0.000 1.405 98 I HN 0.696 nan 8.210 nan 0.000 0.478 99 A N 7.457 130.200 122.820 -0.128 0.000 2.274 99 A HA 0.581 4.901 4.320 -0.000 0.000 0.309 99 A C -1.077 176.399 177.584 -0.180 0.000 1.226 99 A CA -0.314 51.672 52.037 -0.085 0.000 0.853 99 A CB 0.171 19.143 19.000 -0.047 0.000 1.146 99 A HN 0.538 nan 8.150 nan 0.000 0.518 100 Y N 1.750 121.984 120.300 -0.109 0.000 2.326 100 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 100 Y C 0.154 175.902 175.900 -0.252 0.000 1.023 100 Y CA -0.300 57.667 58.100 -0.221 0.000 1.143 100 Y CB 1.700 39.808 38.460 -0.586 0.000 1.183 100 Y HN 0.397 nan 8.280 nan 0.000 0.485 101 V N 3.031 123.056 119.914 0.184 0.000 2.555 101 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 101 V C -0.321 175.892 176.094 0.200 0.000 1.038 101 V CA -1.089 61.291 62.300 0.133 0.000 0.887 101 V CB 1.621 33.458 31.823 0.022 0.000 0.991 101 V HN 0.839 nan 8.190 nan 0.000 0.434 102 A N 4.193 127.097 122.820 0.140 0.000 2.303 102 A HA 0.871 5.190 4.320 -0.000 0.000 0.320 102 A C -1.236 176.232 177.584 -0.194 0.000 1.192 102 A CA -0.342 51.736 52.037 0.068 0.000 0.821 102 A CB 0.501 19.594 19.000 0.156 0.000 1.188 102 A HN 0.722 nan 8.150 nan 0.000 0.492 106 D N 1.722 122.202 120.400 0.133 0.000 2.265 106 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 106 D C 2.041 178.382 176.300 0.068 0.000 0.977 106 D CA 1.374 55.459 54.000 0.142 0.000 0.871 106 D CB -0.039 40.901 40.800 0.234 0.000 0.925 106 D HN 0.434 nan 8.370 nan 0.000 0.485 107 L N -0.868 120.313 121.223 -0.069 0.000 2.362 107 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 107 L C 0.210 176.740 176.870 -0.566 0.000 1.134 107 L CA 0.375 54.979 54.840 -0.394 0.000 0.807 107 L CB -0.177 41.493 42.059 -0.648 0.000 0.927 107 L HN -0.093 nan 8.230 nan 0.000 0.447 108 F N -0.495 119.421 119.950 -0.058 0.000 2.480 108 F HA 0.303 4.830 4.527 -0.000 0.000 0.329 108 F C 0.611 176.450 175.800 0.065 0.000 1.091 108 F CA -1.160 56.804 58.000 -0.060 0.000 0.972 108 F CB 1.082 39.873 39.000 -0.347 0.000 1.150 108 F HN -0.193 nan 8.300 nan 0.000 0.467 109 E N 1.882 122.251 120.200 0.283 0.000 2.290 109 E HA 0.122 4.472 4.350 -0.000 0.000 0.277 109 E C -0.775 175.963 176.600 0.229 0.000 1.035 109 E CA -0.562 55.953 56.400 0.191 0.000 0.873 109 E CB 0.533 30.299 29.700 0.109 0.000 1.029 109 E HN 0.493 nan 8.360 nan 0.000 0.419 110 E N 2.765 123.037 120.200 0.120 0.000 2.558 110 E HA 0.137 4.487 4.350 -0.000 0.000 0.255 110 E C 0.921 177.294 176.600 -0.379 0.000 0.968 110 E CA 1.430 57.786 56.400 -0.074 0.000 0.939 110 E CB 0.438 30.102 29.700 -0.060 0.000 0.921 110 E HN 0.821 nan 8.360 nan 0.000 0.477 111 G N 2.557 110.723 108.800 -1.056 0.000 2.162 111 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 111 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 111 G C 0.344 174.775 174.900 -0.781 0.000 0.976 111 G CA 0.383 44.662 45.100 -1.368 0.000 0.655 111 G HN 0.592 nan 8.290 nan 0.000 0.533 112 S N -0.271 115.215 115.700 -0.357 0.000 2.577 112 S HA 0.540 5.010 4.470 -0.000 0.000 0.294 112 S C 1.556 176.334 174.600 0.296 0.000 1.161 112 S CA 0.167 58.414 58.200 0.079 0.000 1.143 112 S CB 1.187 64.432 63.200 0.074 0.000 0.991 112 S HN 0.617 nan 8.310 nan 0.000 0.475 113 V N 4.753 124.831 119.914 0.272 0.000 2.332 113 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 113 V C 2.629 178.654 176.094 -0.115 0.000 1.055 113 V CA 2.559 64.827 62.300 -0.053 0.000 1.038 113 V CB -1.165 30.313 31.823 -0.574 0.000 0.651 113 V HN 0.833 nan 8.190 nan 0.000 0.450 114 T N 0.097 114.618 114.554 -0.055 0.000 2.665 114 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 114 T C 1.934 176.721 174.700 0.145 0.000 1.035 114 T CA 2.034 64.165 62.100 0.051 0.000 1.151 114 T CB -0.522 68.408 68.868 0.102 0.000 0.862 114 T HN 0.576 nan 8.240 nan 0.000 0.438 115 N N 0.536 119.338 118.700 0.171 0.000 2.120 115 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 115 N C 2.111 177.799 175.510 0.296 0.000 1.024 115 N CA 1.247 54.419 53.050 0.204 0.000 0.852 115 N CB -0.240 38.367 38.487 0.199 0.000 1.003 115 N HN 0.406 nan 8.380 nan 0.000 0.424 116 M N -0.293 119.539 119.600 0.387 0.000 2.080 116 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 116 M C 1.577 178.057 176.300 0.300 0.000 1.068 116 M CA 1.620 57.163 55.300 0.405 0.000 1.109 116 M CB -0.197 32.563 32.600 0.267 0.000 1.342 116 M HN 0.039 nan 8.290 nan 0.000 0.405 117 F N 0.403 120.374 119.950 0.034 0.000 2.186 117 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 117 F C 2.486 178.323 175.800 0.061 0.000 1.090 117 F CA 1.759 59.772 58.000 0.023 0.000 1.307 117 F CB -1.077 37.922 39.000 -0.001 0.000 1.019 117 F HN 0.190 nan 8.300 nan 0.000 0.489 118 T N -1.399 113.305 114.554 0.251 0.000 2.821 118 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 118 T C 2.333 177.097 174.700 0.106 0.000 1.046 118 T CA 1.595 63.792 62.100 0.161 0.000 1.139 118 T CB -0.346 68.600 68.868 0.130 0.000 0.871 118 T HN 0.137 nan 8.240 nan 0.000 0.454 119 S N 0.888 116.636 115.700 0.081 0.000 2.329 119 S HA 0.091 4.561 4.470 -0.000 0.000 0.215 119 S C 2.062 176.670 174.600 0.015 0.000 1.031 119 S CA 0.794 58.996 58.200 0.002 0.000 0.985 119 S CB -0.332 62.794 63.200 -0.123 0.000 0.917 119 S HN 0.377 nan 8.310 nan 0.000 0.441 120 I N 1.499 122.060 120.570 -0.015 0.000 2.315 120 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 120 I C 1.705 177.960 176.117 0.231 0.000 1.117 120 I CA 1.044 62.356 61.300 0.020 0.000 1.404 120 I CB -0.101 37.819 38.000 -0.134 0.000 1.071 120 I HN 0.264 nan 8.210 nan 0.000 0.419 121 V N -2.915 117.082 119.914 0.138 0.000 3.276 121 V HA 0.459 4.579 4.120 -0.000 0.000 0.319 121 V C 1.663 177.861 176.094 0.172 0.000 1.427 121 V CA 0.313 62.748 62.300 0.224 0.000 1.102 121 V CB -0.399 31.355 31.823 -0.116 0.000 1.020 121 V HN 0.239 nan 8.190 nan 0.000 0.456 122 G N 1.830 110.729 108.800 0.165 0.000 2.453 122 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 122 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 122 G C 1.217 176.216 174.900 0.166 0.000 1.201 122 G CA 1.447 46.631 45.100 0.140 0.000 0.784 122 G HN 0.552 nan 8.290 nan 0.000 0.545 123 N N -0.677 118.141 118.700 0.197 0.000 2.360 123 N HA 0.014 4.754 4.740 -0.000 0.000 0.211 123 N C 2.248 177.942 175.510 0.307 0.000 1.147 123 N CA 0.857 54.045 53.050 0.230 0.000 0.866 123 N CB 0.372 38.991 38.487 0.219 0.000 1.206 123 N HN 0.271 nan 8.380 nan 0.000 0.478 124 V N -1.112 118.929 119.914 0.212 0.000 2.594 124 V HA -0.054 4.066 4.120 -0.000 0.000 0.253 124 V C 1.683 177.802 176.094 0.041 0.000 1.069 124 V CA 1.268 63.552 62.300 -0.027 0.000 1.082 124 V CB -1.178 30.421 31.823 -0.373 0.000 0.680 124 V HN -0.071 nan 8.190 nan 0.000 0.469 125 F N 2.561 122.551 119.950 0.067 0.000 2.451 125 F HA 0.235 4.762 4.527 -0.000 0.000 0.299 125 F C 2.357 178.278 175.800 0.203 0.000 1.101 125 F CA 1.234 59.309 58.000 0.126 0.000 1.436 125 F CB -0.785 38.284 39.000 0.115 0.000 1.074 125 F HN 0.339 nan 8.300 nan 0.000 0.553 126 G N -1.706 107.307 108.800 0.355 0.000 3.088 126 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 126 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 126 G C 0.169 175.171 174.900 0.171 0.000 1.159 126 G CA -0.244 44.992 45.100 0.228 0.000 0.760 126 G HN 0.029 nan 8.290 nan 0.000 0.550 127 F N 1.468 121.429 119.950 0.019 0.000 2.578 127 F HA 0.184 4.711 4.527 -0.000 0.000 0.376 127 F C 1.771 177.565 175.800 -0.010 0.000 1.085 127 F CA 0.169 58.161 58.000 -0.014 0.000 1.260 127 F CB 1.065 40.027 39.000 -0.063 0.000 1.095 127 F HN -0.043 nan 8.300 nan 0.000 0.573 128 K N 2.798 123.192 120.400 -0.010 0.000 2.152 128 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 128 K C 1.948 178.589 176.600 0.068 0.000 1.048 128 K CA 1.272 57.563 56.287 0.006 0.000 0.933 128 K CB -0.153 32.314 32.500 -0.056 0.000 0.721 128 K HN 0.714 nan 8.250 nan 0.000 0.447 129 A N 1.095 124.001 122.820 0.144 0.000 2.216 129 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 129 A C 0.630 178.261 177.584 0.078 0.000 1.160 129 A CA 0.596 52.709 52.037 0.127 0.000 0.725 129 A CB -0.495 18.619 19.000 0.191 0.000 0.784 129 A HN 0.233 nan 8.150 nan 0.000 0.472 130 L N -5.945 115.326 121.223 0.081 0.000 2.354 130 L HA 0.669 5.009 4.340 -0.000 0.000 0.264 130 L C 0.524 177.426 176.870 0.052 0.000 1.008 130 L CA -0.837 54.027 54.840 0.040 0.000 0.819 130 L CB 1.392 43.442 42.059 -0.015 0.000 1.339 130 L HN -0.023 nan 8.230 nan 0.000 0.420 131 R N 1.275 121.804 120.500 0.047 0.000 2.156 131 R HA 0.658 4.998 4.340 -0.000 0.000 0.207 131 R C 0.039 176.380 176.300 0.069 0.000 1.040 131 R CA 0.774 56.901 56.100 0.046 0.000 1.013 131 R CB 0.315 30.637 30.300 0.036 0.000 0.931 131 R HN 0.838 nan 8.270 nan 0.000 0.465 132 A N 0.767 123.653 122.820 0.110 0.000 2.604 132 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 132 A C -2.006 175.684 177.584 0.177 0.000 1.067 132 A CA -0.624 51.564 52.037 0.250 0.000 0.683 132 A CB 1.721 20.844 19.000 0.205 0.000 1.281 132 A HN 0.055 nan 8.150 nan 0.000 0.407 133 L N 0.748 122.098 121.223 0.210 0.000 2.482 133 L HA 0.801 5.141 4.340 -0.000 0.000 0.263 133 L C -0.640 176.156 176.870 -0.124 0.000 0.957 133 L CA -0.143 54.596 54.840 -0.170 0.000 0.836 133 L CB 1.977 43.646 42.059 -0.650 0.000 1.324 133 L HN 0.801 nan 8.230 nan 0.000 0.406 134 R N 4.082 124.592 120.500 0.018 0.000 2.514 134 R HA 0.469 4.809 4.340 -0.000 0.000 0.296 134 R C -1.775 174.609 176.300 0.139 0.000 1.012 134 R CA -0.890 55.305 56.100 0.157 0.000 0.897 134 R CB 1.668 32.030 30.300 0.104 0.000 1.184 134 R HN 0.668 nan 8.270 nan 0.000 0.440 135 L N 4.688 126.038 121.223 0.211 0.000 2.385 135 L HA 0.153 4.493 4.340 -0.000 0.000 0.281 135 L C 0.945 177.743 176.870 -0.120 0.000 1.106 135 L CA 0.689 55.462 54.840 -0.112 0.000 0.856 135 L CB 0.825 42.814 42.059 -0.116 0.000 1.186 135 L HN 0.667 nan 8.230 nan 0.000 0.453 136 E N 2.240 122.276 120.200 -0.275 0.000 2.140 136 E HA 0.080 4.430 4.350 -0.000 0.000 0.191 136 E C -0.186 176.278 176.600 -0.228 0.000 0.973 136 E CA 0.522 56.754 56.400 -0.279 0.000 0.829 136 E CB 0.395 29.710 29.700 -0.642 0.000 0.781 136 E HN 0.677 nan 8.360 nan 0.000 0.466 137 D N -1.151 119.096 120.400 -0.256 0.000 2.623 137 D HA 0.394 5.034 4.640 -0.000 0.000 0.241 137 D C -1.547 174.819 176.300 0.110 0.000 1.241 137 D CA -0.461 53.536 54.000 -0.005 0.000 0.788 137 D CB 1.428 42.281 40.800 0.089 0.000 1.413 137 D HN -0.155 nan 8.370 nan 0.000 0.429 138 L N 1.475 122.777 121.223 0.131 0.000 2.436 138 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 138 L C -0.250 176.538 176.870 -0.137 0.000 0.974 138 L CA -0.893 53.917 54.840 -0.051 0.000 0.826 138 L CB 2.223 44.203 42.059 -0.131 0.000 1.291 138 L HN 0.198 nan 8.230 nan 0.000 0.406 139 R N 4.424 124.613 120.500 -0.518 0.000 2.205 139 R HA 0.343 4.683 4.340 -0.000 0.000 0.342 139 R C -0.806 175.283 176.300 -0.352 0.000 1.058 139 R CA -0.601 55.206 56.100 -0.489 0.000 0.904 139 R CB 0.358 30.192 30.300 -0.778 0.000 1.089 139 R HN 0.421 nan 8.270 nan 0.000 0.471 140 I N 7.798 128.166 120.570 -0.337 0.000 2.291 140 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 140 I C -1.936 174.026 176.117 -0.258 0.000 1.064 140 I CA -2.830 58.302 61.300 -0.280 0.000 1.269 140 I CB 0.815 38.615 38.000 -0.333 0.000 1.418 140 I HN 0.229 nan 8.210 nan 0.000 0.485 141 P HA 0.219 nan 4.420 nan 0.000 0.274 141 P C -2.216 175.065 177.300 -0.031 0.000 1.231 141 P CA -1.459 61.587 63.100 -0.089 0.000 0.790 141 P CB 0.360 32.035 31.700 -0.041 0.000 0.951 142 P HA -0.212 nan 4.420 nan 0.000 0.216 142 P C 1.475 178.818 177.300 0.071 0.000 1.150 142 P CA 2.232 65.346 63.100 0.025 0.000 0.843 142 P CB -0.496 31.224 31.700 0.034 0.000 0.787 143 A N -2.187 120.681 122.820 0.079 0.000 2.019 143 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 143 A C 2.179 179.878 177.584 0.193 0.000 1.164 143 A CA 1.380 53.483 52.037 0.110 0.000 0.644 143 A CB -1.593 17.462 19.000 0.091 0.000 0.805 143 A HN 0.165 nan 8.150 nan 0.000 0.449 144 Y N -0.225 120.104 120.300 0.047 0.000 2.347 144 Y HA 0.025 4.575 4.550 -0.000 0.000 0.294 144 Y C 2.321 178.360 175.900 0.232 0.000 1.117 144 Y CA 0.840 59.004 58.100 0.106 0.000 1.184 144 Y CB -0.233 38.250 38.460 0.038 0.000 1.047 144 Y HN 0.040 nan 8.280 nan 0.000 0.546 145 V N 0.892 120.886 119.914 0.134 0.000 2.380 145 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 145 V C 2.205 178.406 176.094 0.177 0.000 1.063 145 V CA 2.065 64.432 62.300 0.112 0.000 1.055 145 V CB -0.538 31.339 31.823 0.091 0.000 0.657 145 V HN 0.247 nan 8.190 nan 0.000 0.455 146 K N 0.509 120.983 120.400 0.125 0.000 2.442 146 K HA -0.074 4.246 4.320 -0.000 0.000 0.198 146 K C 2.082 178.710 176.600 0.047 0.000 1.042 146 K CA 1.504 57.845 56.287 0.090 0.000 0.958 146 K CB -0.704 31.839 32.500 0.071 0.000 0.766 146 K HN 0.759 nan 8.250 nan 0.000 0.474 147 T N -2.113 112.440 114.554 -0.001 0.000 3.113 147 T HA 0.088 4.438 4.350 -0.000 0.000 0.256 147 T C 0.485 174.975 174.700 -0.350 0.000 1.131 147 T CA -0.160 61.830 62.100 -0.184 0.000 1.074 147 T CB -0.237 68.460 68.868 -0.284 0.000 0.944 147 T HN -0.160 nan 8.240 nan 0.000 0.516 148 F N 0.570 120.431 119.950 -0.148 0.000 2.421 148 F HA 0.524 5.051 4.527 -0.000 0.000 0.337 148 F C 1.342 177.096 175.800 -0.077 0.000 1.105 148 F CA -1.303 56.621 58.000 -0.126 0.000 1.049 148 F CB 1.587 40.498 39.000 -0.149 0.000 1.139 148 F HN -0.257 nan 8.300 nan 0.000 0.479 149 V N 2.547 122.507 119.914 0.077 0.000 2.407 149 V HA -0.029 4.091 4.120 -0.000 0.000 0.248 149 V C 1.382 177.496 176.094 0.034 0.000 1.055 149 V CA 1.644 63.961 62.300 0.029 0.000 1.049 149 V CB -1.301 30.519 31.823 -0.005 0.000 0.662 149 V HN 1.157 nan 8.190 nan 0.000 0.455 153 H N -0.996 118.053 119.070 -0.036 0.000 1.933 153 H HA 0.464 5.020 4.556 -0.000 0.000 0.174 153 H C 1.027 176.345 175.328 -0.015 0.000 0.918 153 H CA 1.089 57.125 56.048 -0.019 0.000 0.958 153 H CB 0.514 30.269 29.762 -0.012 0.000 1.056 153 H HN 0.273 nan 8.280 nan 0.000 0.350 154 G N 1.392 110.251 108.800 0.098 0.000 2.795 154 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.664 154 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.664 154 G C 0.863 175.805 174.900 0.069 0.000 1.381 154 G CA -0.016 45.109 45.100 0.042 0.000 0.853 154 G HN 0.204 nan 8.290 nan 0.000 0.545 155 I N 0.174 120.769 120.570 0.042 0.000 2.118 155 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 155 I C 2.946 179.106 176.117 0.071 0.000 1.070 155 I CA 2.522 63.854 61.300 0.053 0.000 1.327 155 I CB -0.254 37.764 38.000 0.031 0.000 1.034 155 I HN 0.763 nan 8.210 nan 0.000 0.405 156 Q N 0.909 120.752 119.800 0.072 0.000 2.030 156 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 156 Q C 2.381 178.442 176.000 0.102 0.000 0.986 156 Q CA 2.479 58.337 55.803 0.093 0.000 0.843 156 Q CB -0.077 28.707 28.738 0.078 0.000 0.904 156 Q HN 0.393 nan 8.270 nan 0.000 0.420 157 V N 1.337 121.307 119.914 0.093 0.000 2.407 157 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 157 V C 2.348 178.478 176.094 0.060 0.000 1.055 157 V CA 2.226 64.582 62.300 0.093 0.000 1.049 157 V CB -0.815 31.086 31.823 0.131 0.000 0.662 157 V HN 0.498 nan 8.190 nan 0.000 0.455 158 E N 0.463 120.702 120.200 0.066 0.000 2.038 158 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 158 E C 2.489 179.104 176.600 0.024 0.000 1.000 158 E CA 1.568 57.995 56.400 0.046 0.000 0.803 158 E CB -0.129 29.636 29.700 0.109 0.000 0.750 158 E HN 0.492 nan 8.360 nan 0.000 0.448 159 R N 0.333 120.843 120.500 0.016 0.000 2.091 159 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 159 R C 2.083 178.275 176.300 -0.180 0.000 1.136 159 R CA 1.615 57.647 56.100 -0.113 0.000 0.959 159 R CB -0.249 30.020 30.300 -0.052 0.000 0.856 159 R HN 0.317 nan 8.270 nan 0.000 0.437 160 D N 0.360 120.787 120.400 0.046 0.000 2.144 160 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 160 D C 1.671 178.001 176.300 0.050 0.000 0.984 160 D CA 1.293 55.376 54.000 0.138 0.000 0.834 160 D CB 0.024 40.920 40.800 0.160 0.000 0.955 160 D HN 0.210 nan 8.370 nan 0.000 0.465 161 K N -0.063 120.340 120.400 0.004 0.000 2.167 161 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 161 K C 2.084 178.672 176.600 -0.019 0.000 1.052 161 K CA 0.311 56.591 56.287 -0.013 0.000 0.956 161 K CB 0.148 32.613 32.500 -0.059 0.000 0.735 161 K HN 0.122 nan 8.250 nan 0.000 0.451 162 L N 0.575 121.771 121.223 -0.044 0.000 2.492 162 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 162 L C 0.488 177.284 176.870 -0.122 0.000 1.132 162 L CA 0.105 54.910 54.840 -0.059 0.000 0.850 162 L CB -0.455 41.581 42.059 -0.039 0.000 0.966 162 L HN 0.404 nan 8.230 nan 0.000 0.454 163 N N 1.480 120.075 118.700 -0.176 0.000 2.738 163 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 163 N C -0.572 174.708 175.510 -0.383 0.000 1.047 163 N CA 0.405 53.335 53.050 -0.199 0.000 0.707 163 N CB -0.381 38.102 38.487 -0.006 0.000 0.937 163 N HN 0.369 nan 8.380 nan 0.000 0.545 164 K N 1.607 121.558 120.400 -0.748 0.000 2.507 164 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 164 K C -1.527 174.633 176.600 -0.734 0.000 0.943 164 K CA -0.384 55.581 56.287 -0.536 0.000 0.808 164 K CB 1.140 33.470 32.500 -0.282 0.000 1.142 164 K HN 0.126 nan 8.250 nan 0.000 0.426 165 Y N -0.589 119.718 120.300 0.012 0.000 2.534 165 Y HA 0.433 4.983 4.550 -0.000 0.000 0.345 165 Y C 0.954 176.862 175.900 0.012 0.000 1.031 165 Y CA -0.786 57.323 58.100 0.015 0.000 1.022 165 Y CB 2.553 41.022 38.460 0.015 0.000 1.292 165 Y HN 0.755 nan 8.280 nan 0.000 0.459 166 G N 1.537 110.444 108.800 0.180 0.000 2.141 166 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 166 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 166 G C -0.242 174.699 174.900 0.068 0.000 0.982 166 G CA 0.187 45.352 45.100 0.107 0.000 0.662 166 G HN 0.916 nan 8.290 nan 0.000 0.527 167 R N -1.405 119.130 120.500 0.059 0.000 2.712 167 R HA 0.628 4.968 4.340 -0.000 0.000 0.272 167 R C 0.366 176.687 176.300 0.036 0.000 1.032 167 R CA -0.522 55.603 56.100 0.042 0.000 0.874 167 R CB 0.156 30.474 30.300 0.030 0.000 1.256 167 R HN 0.986 nan 8.270 nan 0.000 0.468 168 G N 1.404 110.228 108.800 0.039 0.000 2.554 168 G HA2 0.337 4.297 3.960 -0.000 0.000 0.238 168 G HA3 0.337 4.297 3.960 -0.000 0.000 0.238 168 G C -0.116 174.797 174.900 0.021 0.000 1.259 168 G CA -0.810 44.308 45.100 0.030 0.000 0.843 168 G HN 0.378 nan 8.290 nan 0.000 0.582 169 L N 0.243 121.477 121.223 0.018 0.000 2.399 169 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 169 L C 0.152 177.062 176.870 0.066 0.000 1.114 169 L CA -0.489 54.372 54.840 0.035 0.000 0.804 169 L CB 1.073 43.202 42.059 0.116 0.000 1.146 169 L HN 0.222 nan 8.230 nan 0.000 0.451 170 L N 1.564 122.824 121.223 0.061 0.000 2.333 170 L HA 0.674 5.014 4.340 -0.000 0.000 0.280 170 L C 0.296 177.244 176.870 0.129 0.000 1.004 170 L CA -0.283 54.624 54.840 0.111 0.000 0.820 170 L CB 1.760 43.873 42.059 0.090 0.000 1.247 170 L HN 0.702 nan 8.230 nan 0.000 0.416 171 G N 0.865 109.750 108.800 0.142 0.000 3.042 171 G HA2 0.652 4.612 3.960 -0.000 0.000 0.278 171 G HA3 0.652 4.612 3.960 -0.000 0.000 0.278 171 G C -1.785 173.139 174.900 0.039 0.000 1.371 171 G CA -0.532 44.620 45.100 0.087 0.000 1.009 171 G HN 0.690 nan 8.290 nan 0.000 0.523 172 C N -0.119 119.149 119.300 -0.053 0.000 3.094 172 C HA 0.646 5.106 4.460 -0.000 0.000 0.414 172 C C -0.346 174.600 174.990 -0.074 0.000 0.993 172 C CA -0.498 58.508 59.018 -0.019 0.000 1.217 172 C CB 0.460 28.215 27.740 0.026 0.000 1.603 172 C HN 0.825 nan 8.230 nan 0.000 0.564 173 T N 7.129 121.664 114.554 -0.030 0.000 2.780 173 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 173 T C 0.482 175.178 174.700 -0.007 0.000 0.949 173 T CA -0.275 61.818 62.100 -0.012 0.000 1.074 173 T CB 0.413 69.305 68.868 0.040 0.000 0.910 173 T HN 0.585 nan 8.240 nan 0.000 0.501 174 I N 4.017 124.570 120.570 -0.030 0.000 2.692 174 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 174 I C 0.675 176.754 176.117 -0.063 0.000 1.159 174 I CA 0.070 61.287 61.300 -0.138 0.000 1.423 174 I CB -0.016 37.675 38.000 -0.516 0.000 1.380 174 I HN 0.452 nan 8.210 nan 0.000 0.580 175 K N 6.374 126.738 120.400 -0.060 0.000 2.443 175 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 175 K C -2.461 174.129 176.600 -0.018 0.000 0.972 175 K CA -1.659 54.624 56.287 -0.005 0.000 0.833 175 K CB 1.498 34.014 32.500 0.027 0.000 1.317 175 K HN 0.278 nan 8.250 nan 0.000 0.441 176 P HA 0.119 nan 4.420 nan 0.000 0.269 176 P C 0.331 177.651 177.300 0.034 0.000 1.215 176 P CA -0.118 62.988 63.100 0.010 0.000 0.780 176 P CB 0.861 32.551 31.700 -0.015 0.000 0.898 177 K N 0.441 120.866 120.400 0.042 0.000 2.000 177 K HA -0.120 4.200 4.320 -0.000 0.000 0.218 177 K C 0.848 177.512 176.600 0.106 0.000 1.053 177 K CA 1.363 57.697 56.287 0.078 0.000 0.946 177 K CB -0.377 32.155 32.500 0.054 0.000 0.723 177 K HN 0.393 nan 8.250 nan 0.000 0.446 178 L N -2.191 119.033 121.223 0.002 0.000 2.303 178 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 178 L C 0.939 177.527 176.870 -0.470 0.000 1.011 178 L CA -0.190 54.556 54.840 -0.157 0.000 0.818 178 L CB 2.088 44.096 42.059 -0.086 0.000 1.326 178 L HN 0.536 nan 8.230 nan 0.000 0.435 179 G N 0.648 108.720 108.800 -1.214 0.000 2.278 179 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.210 179 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.210 179 G C -0.103 174.566 174.900 -0.386 0.000 1.000 179 G CA -0.593 43.989 45.100 -0.862 0.000 0.635 179 G HN 0.304 nan 8.290 nan 0.000 0.495 180 L N 2.559 123.720 121.223 -0.104 0.000 2.417 180 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 180 L C 1.537 178.589 176.870 0.302 0.000 1.158 180 L CA 0.058 54.983 54.840 0.142 0.000 0.819 180 L CB 1.366 43.571 42.059 0.243 0.000 1.112 180 L HN 0.498 nan 8.230 nan 0.000 0.458 181 S N 1.725 117.556 115.700 0.219 0.000 2.614 181 S HA 0.290 4.760 4.470 -0.000 0.000 0.265 181 S C 1.064 175.788 174.600 0.207 0.000 1.303 181 S CA -0.151 58.173 58.200 0.207 0.000 1.000 181 S CB 1.553 64.820 63.200 0.111 0.000 0.935 181 S HN 0.702 nan 8.310 nan 0.000 0.551 182 A N 1.662 124.590 122.820 0.179 0.000 1.883 182 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 182 A C 2.126 179.749 177.584 0.065 0.000 1.186 182 A CA 2.122 54.297 52.037 0.229 0.000 0.624 182 A CB -1.146 18.078 19.000 0.373 0.000 0.822 182 A HN 0.958 nan 8.150 nan 0.000 0.444 183 K N 0.169 120.390 120.400 -0.299 0.000 2.032 183 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 183 K C 1.696 178.127 176.600 -0.282 0.000 1.048 183 K CA 1.993 57.829 56.287 -0.752 0.000 0.927 183 K CB -0.286 31.817 32.500 -0.661 0.000 0.712 183 K HN 0.435 nan 8.250 nan 0.000 0.441 184 N N -0.551 118.095 118.700 -0.090 0.000 2.244 184 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 184 N C 1.555 177.090 175.510 0.041 0.000 1.016 184 N CA 0.996 54.038 53.050 -0.014 0.000 0.866 184 N CB -0.357 38.141 38.487 0.017 0.000 0.980 184 N HN 0.253 nan 8.380 nan 0.000 0.430 185 Y N 1.292 121.593 120.300 0.002 0.000 2.128 185 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 185 Y C 2.457 178.363 175.900 0.011 0.000 1.154 185 Y CA 1.946 60.070 58.100 0.039 0.000 1.149 185 Y CB -0.623 37.891 38.460 0.089 0.000 0.976 185 Y HN 0.085 nan 8.280 nan 0.000 0.505 186 G N -0.781 108.118 108.800 0.165 0.000 2.422 186 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 186 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 186 G C 1.706 176.651 174.900 0.076 0.000 1.140 186 G CA 0.774 45.939 45.100 0.108 0.000 0.775 186 G HN 0.345 nan 8.290 nan 0.000 0.545 187 R N 0.574 121.091 120.500 0.028 0.000 2.070 187 R HA 0.015 4.355 4.340 -0.000 0.000 0.233 187 R C 2.813 179.155 176.300 0.070 0.000 1.137 187 R CA 1.682 57.818 56.100 0.061 0.000 0.945 187 R CB -0.487 29.817 30.300 0.007 0.000 0.845 187 R HN 0.231 nan 8.270 nan 0.000 0.430 188 A N 0.320 123.138 122.820 -0.004 0.000 1.933 188 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 188 A C 2.293 179.856 177.584 -0.035 0.000 1.175 188 A CA 1.592 53.602 52.037 -0.044 0.000 0.628 188 A CB -0.513 18.413 19.000 -0.123 0.000 0.814 188 A HN 0.258 nan 8.150 nan 0.000 0.444 189 V N -1.212 118.694 119.914 -0.014 0.000 2.261 189 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 189 V C 2.360 178.491 176.094 0.062 0.000 1.047 189 V CA 2.147 64.461 62.300 0.024 0.000 1.015 189 V CB -1.065 30.757 31.823 -0.001 0.000 0.642 189 V HN 0.742 nan 8.190 nan 0.000 0.446 190 Y N 1.536 121.830 120.300 -0.010 0.000 2.114 190 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 190 Y C 2.556 178.454 175.900 -0.003 0.000 1.165 190 Y CA 2.099 60.199 58.100 -0.000 0.000 1.148 190 Y CB -0.368 38.096 38.460 0.007 0.000 0.972 190 Y HN 0.287 nan 8.280 nan 0.000 0.504 191 E N -0.191 119.831 120.200 -0.296 0.000 2.150 191 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 191 E C 2.360 178.805 176.600 -0.259 0.000 0.985 191 E CA 1.313 57.478 56.400 -0.392 0.000 0.814 191 E CB -0.291 29.314 29.700 -0.158 0.000 0.752 191 E HN 0.516 nan 8.360 nan 0.000 0.466 192 S N 1.002 116.615 115.700 -0.145 0.000 2.371 192 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 192 S C 2.194 176.735 174.600 -0.099 0.000 1.029 192 S CA 0.534 58.679 58.200 -0.093 0.000 0.978 192 S CB -0.139 63.037 63.200 -0.040 0.000 0.833 192 S HN 0.158 nan 8.310 nan 0.000 0.466 193 L N 1.809 122.978 121.223 -0.090 0.000 2.093 193 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 193 L C 2.684 179.495 176.870 -0.097 0.000 1.085 193 L CA 1.302 56.102 54.840 -0.066 0.000 0.755 193 L CB -0.547 41.505 42.059 -0.010 0.000 0.904 193 L HN 0.367 nan 8.230 nan 0.000 0.435 194 R N 0.496 120.888 120.500 -0.180 0.000 2.189 194 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 194 R C 1.911 178.130 176.300 -0.134 0.000 1.092 194 R CA 1.309 57.303 56.100 -0.177 0.000 0.989 194 R CB -0.671 29.410 30.300 -0.366 0.000 0.876 194 R HN 0.256 nan 8.270 nan 0.000 0.457 195 G N -0.610 108.107 108.800 -0.138 0.000 2.712 195 G HA2 0.221 4.181 3.960 -0.000 0.000 0.212 195 G HA3 0.221 4.181 3.960 -0.000 0.000 0.212 195 G C 0.919 175.772 174.900 -0.079 0.000 1.142 195 G CA 0.329 45.365 45.100 -0.107 0.000 0.789 195 G HN 0.585 nan 8.290 nan 0.000 0.535 196 G N -0.834 107.922 108.800 -0.072 0.000 2.370 196 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.174 196 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.174 196 G C 0.202 175.065 174.900 -0.061 0.000 1.002 196 G CA -0.441 44.624 45.100 -0.058 0.000 0.730 196 G HN 0.295 nan 8.290 nan 0.000 0.497 197 L N 1.529 122.714 121.223 -0.062 0.000 2.380 197 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 197 L C 1.055 177.856 176.870 -0.114 0.000 1.138 197 L CA -0.660 54.146 54.840 -0.056 0.000 0.832 197 L CB 0.687 42.732 42.059 -0.024 0.000 1.124 197 L HN 0.026 nan 8.230 nan 0.000 0.454 198 D N 1.887 122.174 120.400 -0.188 0.000 2.162 198 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 198 D C -0.081 175.886 176.300 -0.555 0.000 0.967 198 D CA 1.600 55.337 54.000 -0.438 0.000 0.840 198 D CB 0.270 40.696 40.800 -0.623 0.000 0.972 198 D HN 0.149 nan 8.370 nan 0.000 0.482 199 F N -0.080 119.844 119.950 -0.043 0.000 2.588 199 F HA 0.300 4.827 4.527 -0.000 0.000 0.314 199 F C 0.677 176.334 175.800 -0.237 0.000 1.069 199 F CA -1.027 56.886 58.000 -0.145 0.000 0.931 199 F CB 1.873 40.754 39.000 -0.199 0.000 1.260 199 F HN -0.324 nan 8.300 nan 0.000 0.465 203 D N 1.175 121.709 120.400 0.223 0.000 2.382 203 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 203 D C 1.530 177.829 176.300 -0.002 0.000 1.146 203 D CA 0.045 54.109 54.000 0.106 0.000 0.897 203 D CB 1.091 41.967 40.800 0.127 0.000 1.197 203 D HN 0.409 nan 8.370 nan 0.000 0.432 204 E N 2.707 122.790 120.200 -0.195 0.000 2.171 204 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 204 E C 0.738 177.226 176.600 -0.186 0.000 0.997 204 E CA 1.353 57.506 56.400 -0.412 0.000 0.810 204 E CB -0.348 28.691 29.700 -1.102 0.000 0.738 204 E HN 0.517 nan 8.360 nan 0.000 0.467 205 N N 0.904 119.554 118.700 -0.082 0.000 2.299 205 N HA -0.006 4.734 4.740 -0.000 0.000 0.187 205 N C 0.235 175.779 175.510 0.058 0.000 1.099 205 N CA -0.016 53.026 53.050 -0.014 0.000 0.867 205 N CB -0.058 38.432 38.487 0.005 0.000 0.974 205 N HN -0.044 nan 8.380 nan 0.000 0.477 206 V N 2.187 122.157 119.914 0.092 0.000 2.403 206 V HA 0.089 4.209 4.120 -0.000 0.000 0.265 206 V C 0.378 176.520 176.094 0.079 0.000 1.034 206 V CA 0.151 62.528 62.300 0.128 0.000 1.036 206 V CB -0.792 31.127 31.823 0.161 0.000 1.032 206 V HN 0.335 nan 8.190 nan 0.000 0.478 207 N N 2.651 121.382 118.700 0.050 0.000 3.189 207 N HA 0.244 4.984 4.740 -0.000 0.000 0.204 207 N C -0.168 175.371 175.510 0.049 0.000 1.231 207 N CA -0.274 52.799 53.050 0.039 0.000 1.130 207 N CB 0.617 39.102 38.487 -0.004 0.000 1.393 207 N HN 0.510 nan 8.380 nan 0.000 0.540 208 S N 0.179 115.877 115.700 -0.002 0.000 2.668 208 S HA 0.449 4.919 4.470 -0.000 0.000 0.277 208 S C -1.919 172.602 174.600 -0.132 0.000 1.170 208 S CA -0.417 57.783 58.200 0.000 0.000 0.994 208 S CB 1.250 64.570 63.200 0.200 0.000 1.051 208 S HN 0.258 nan 8.310 nan 0.000 0.484 209 Q N 3.340 122.947 119.800 -0.323 0.000 2.511 209 Q HA 0.461 4.801 4.340 -0.000 0.000 0.289 209 Q C -2.135 173.576 176.000 -0.480 0.000 1.021 209 Q CA -1.764 53.756 55.803 -0.471 0.000 0.785 209 Q CB 1.780 30.031 28.738 -0.811 0.000 1.472 209 Q HN 0.269 nan 8.270 nan 0.000 0.411 210 P HA -0.208 nan 4.420 nan 0.000 0.216 210 P C 0.674 177.916 177.300 -0.097 0.000 1.154 210 P CA 1.499 64.523 63.100 -0.126 0.000 0.865 210 P CB 0.014 31.711 31.700 -0.004 0.000 0.789 211 F N -2.526 117.439 119.950 0.026 0.000 2.407 211 F HA 0.211 4.738 4.527 -0.000 0.000 0.299 211 F C 1.037 176.858 175.800 0.035 0.000 1.097 211 F CA 0.317 58.337 58.000 0.032 0.000 1.422 211 F CB -0.667 38.357 39.000 0.041 0.000 1.067 211 F HN -0.167 nan 8.300 nan 0.000 0.539 212 M N 1.416 120.822 119.600 -0.324 0.000 2.272 212 M HA 0.334 4.814 4.480 -0.000 0.000 0.240 212 M C -1.351 174.814 176.300 -0.225 0.000 0.991 212 M CA -0.544 54.677 55.300 -0.132 0.000 1.008 212 M CB 0.972 33.611 32.600 0.066 0.000 2.221 212 M HN -0.205 nan 8.290 nan 0.000 0.469 213 R N 3.912 124.320 120.500 -0.153 0.000 2.490 213 R HA 0.173 4.513 4.340 -0.000 0.000 0.280 213 R C 1.153 177.340 176.300 -0.189 0.000 1.077 213 R CA -0.134 55.860 56.100 -0.177 0.000 1.065 213 R CB 0.456 30.620 30.300 -0.227 0.000 1.003 213 R HN 0.931 nan 8.270 nan 0.000 0.470 214 W N 4.533 125.718 121.300 -0.191 0.000 2.321 214 W HA -0.217 4.443 4.660 -0.000 0.000 0.306 214 W C 1.107 177.420 176.519 -0.344 0.000 1.217 214 W CA 0.862 58.058 57.345 -0.250 0.000 1.257 214 W CB -0.496 28.741 29.460 -0.372 0.000 1.145 214 W HN 0.562 nan 8.180 nan 0.000 0.509 215 R N 0.946 120.604 120.500 -1.404 0.000 2.090 215 R HA -0.126 4.214 4.340 -0.000 0.000 0.228 215 R C 1.912 177.916 176.300 -0.493 0.000 1.110 215 R CA 1.872 57.203 56.100 -1.281 0.000 0.973 215 R CB -0.364 28.987 30.300 -1.581 0.000 0.869 215 R HN -0.027 nan 8.270 nan 0.000 0.440 216 D N 0.090 120.264 120.400 -0.376 0.000 2.104 216 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 216 D C 1.842 178.157 176.300 0.026 0.000 0.994 216 D CA 1.172 55.070 54.000 -0.170 0.000 0.830 216 D CB -0.217 40.553 40.800 -0.049 0.000 0.959 216 D HN 0.237 nan 8.370 nan 0.000 0.452 217 R N -0.269 120.296 120.500 0.109 0.000 2.080 217 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 217 R C 2.333 178.819 176.300 0.310 0.000 1.137 217 R CA 1.211 57.450 56.100 0.231 0.000 0.943 217 R CB -0.392 30.014 30.300 0.178 0.000 0.846 217 R HN 0.037 nan 8.270 nan 0.000 0.431 218 F N 0.711 120.686 119.950 0.041 0.000 2.120 218 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 218 F C 2.132 177.939 175.800 0.012 0.000 1.095 218 F CA 1.009 59.052 58.000 0.073 0.000 1.249 218 F CB -0.759 38.338 39.000 0.161 0.000 0.995 218 F HN 0.068 nan 8.300 nan 0.000 0.480 219 L N -1.598 119.690 121.223 0.109 0.000 2.027 219 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 219 L C 2.277 179.117 176.870 -0.050 0.000 1.074 219 L CA 1.525 56.333 54.840 -0.054 0.000 0.745 219 L CB -0.944 40.960 42.059 -0.258 0.000 0.898 219 L HN -0.046 nan 8.230 nan 0.000 0.433 220 F N -1.564 118.418 119.950 0.054 0.000 2.206 220 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 220 F C 2.382 178.194 175.800 0.020 0.000 1.090 220 F CA 0.834 58.858 58.000 0.039 0.000 1.323 220 F CB -0.991 38.038 39.000 0.049 0.000 1.028 220 F HN -0.196 nan 8.300 nan 0.000 0.492 221 V N -0.107 119.916 119.914 0.181 0.000 2.343 221 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 221 V C 2.607 178.683 176.094 -0.030 0.000 1.051 221 V CA 1.715 64.017 62.300 0.002 0.000 1.036 221 V CB -1.319 30.399 31.823 -0.175 0.000 0.654 221 V HN 0.337 nan 8.190 nan 0.000 0.451 222 A N -0.648 122.166 122.820 -0.009 0.000 1.908 222 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 222 A C 2.299 179.875 177.584 -0.013 0.000 1.181 222 A CA 2.149 54.141 52.037 -0.074 0.000 0.627 222 A CB -0.553 18.486 19.000 0.066 0.000 0.818 222 A HN 0.611 nan 8.150 nan 0.000 0.445 223 E N -0.323 119.941 120.200 0.107 0.000 2.077 223 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 223 E C 2.211 178.868 176.600 0.095 0.000 0.989 223 E CA 1.018 57.506 56.400 0.146 0.000 0.800 223 E CB -0.225 29.569 29.700 0.157 0.000 0.746 223 E HN 0.559 nan 8.360 nan 0.000 0.452 224 A N 1.049 123.917 122.820 0.080 0.000 1.902 224 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 224 A C 2.145 179.791 177.584 0.104 0.000 1.181 224 A CA 1.162 53.264 52.037 0.107 0.000 0.623 224 A CB -0.585 18.495 19.000 0.133 0.000 0.818 224 A HN 0.280 nan 8.150 nan 0.000 0.443 225 I N -1.736 118.821 120.570 -0.021 0.000 2.127 225 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 225 I C 2.366 178.455 176.117 -0.046 0.000 1.075 225 I CA 1.571 62.814 61.300 -0.096 0.000 1.334 225 I CB -0.471 37.351 38.000 -0.296 0.000 1.040 225 I HN 0.382 nan 8.210 nan 0.000 0.405 226 Y N 0.723 121.069 120.300 0.076 0.000 2.293 226 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 226 Y C 2.530 178.463 175.900 0.055 0.000 1.137 226 Y CA 1.050 59.184 58.100 0.057 0.000 1.202 226 Y CB -0.651 37.833 38.460 0.041 0.000 0.990 226 Y HN 0.111 nan 8.280 nan 0.000 0.537 227 K N 0.202 120.713 120.400 0.185 0.000 2.025 227 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 227 K C 2.322 179.052 176.600 0.217 0.000 1.049 227 K CA 1.099 57.454 56.287 0.114 0.000 0.933 227 K CB -0.245 32.196 32.500 -0.098 0.000 0.714 227 K HN 0.203 nan 8.250 nan 0.000 0.438 228 A N 1.142 124.136 122.820 0.291 0.000 1.902 228 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 228 A C 2.091 179.755 177.584 0.134 0.000 1.181 228 A CA 1.735 53.916 52.037 0.240 0.000 0.623 228 A CB -0.635 18.463 19.000 0.163 0.000 0.818 228 A HN 0.565 nan 8.150 nan 0.000 0.443 229 Q N -0.636 119.239 119.800 0.125 0.000 2.050 229 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 229 Q C 2.167 178.225 176.000 0.098 0.000 0.980 229 Q CA 1.588 57.452 55.803 0.101 0.000 0.840 229 Q CB -0.348 28.471 28.738 0.135 0.000 0.898 229 Q HN 0.602 nan 8.270 nan 0.000 0.424 230 A N 0.483 123.372 122.820 0.116 0.000 1.972 230 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 230 A C 1.843 179.473 177.584 0.076 0.000 1.169 230 A CA 1.605 53.694 52.037 0.087 0.000 0.635 230 A CB -0.520 18.528 19.000 0.081 0.000 0.810 230 A HN 0.600 nan 8.150 nan 0.000 0.446 231 E N -0.586 119.673 120.200 0.098 0.000 2.112 231 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 231 E C 1.988 178.624 176.600 0.060 0.000 0.979 231 E CA 1.558 58.013 56.400 0.092 0.000 0.814 231 E CB 0.031 29.819 29.700 0.147 0.000 0.762 231 E HN 0.729 nan 8.360 nan 0.000 0.460 232 T N -3.976 110.609 114.554 0.052 0.000 3.040 232 T HA 0.242 4.592 4.350 -0.000 0.000 0.252 232 T C 1.538 176.253 174.700 0.024 0.000 1.064 232 T CA 0.565 62.681 62.100 0.027 0.000 1.110 232 T CB 0.560 69.434 68.868 0.010 0.000 0.921 232 T HN 0.282 nan 8.240 nan 0.000 0.480 233 G N 1.313 110.133 108.800 0.033 0.000 2.148 233 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 233 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 233 G C -0.268 174.643 174.900 0.019 0.000 0.981 233 G CA 0.250 45.367 45.100 0.029 0.000 0.670 233 G HN 0.672 nan 8.290 nan 0.000 0.528 234 E N -0.558 119.647 120.200 0.009 0.000 2.207 234 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 234 E C 0.300 176.891 176.600 -0.016 0.000 0.927 234 E CA -1.060 55.332 56.400 -0.013 0.000 0.799 234 E CB 2.423 32.102 29.700 -0.035 0.000 1.172 234 E HN 0.062 nan 8.360 nan 0.000 0.404 235 V N 3.827 123.722 119.914 -0.030 0.000 2.599 235 V HA -0.012 4.108 4.120 -0.000 0.000 0.300 235 V C 0.248 176.297 176.094 -0.076 0.000 1.034 235 V CA 0.509 62.793 62.300 -0.026 0.000 1.115 235 V CB 0.003 31.810 31.823 -0.027 0.000 0.934 235 V HN 0.512 nan 8.190 nan 0.000 0.485 236 K N 3.178 123.557 120.400 -0.035 0.000 2.340 236 K HA 0.842 5.162 4.320 -0.000 0.000 0.244 236 K C -0.014 176.601 176.600 0.025 0.000 0.973 236 K CA -0.445 55.809 56.287 -0.056 0.000 0.828 236 K CB 2.502 34.992 32.500 -0.017 0.000 1.226 236 K HN 0.849 nan 8.250 nan 0.000 0.437 237 G N 0.275 109.146 108.800 0.118 0.000 2.677 237 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 237 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 237 G C -1.994 173.128 174.900 0.369 0.000 1.435 237 G CA -0.311 44.972 45.100 0.305 0.000 0.826 237 G HN 0.561 nan 8.290 nan 0.000 0.491 238 H N 0.452 119.608 119.070 0.142 0.000 3.096 238 H HA 0.292 4.848 4.556 -0.000 0.000 0.335 238 H C -1.108 174.243 175.328 0.038 0.000 0.990 238 H CA -0.581 55.474 56.048 0.011 0.000 1.393 238 H CB 1.175 30.933 29.762 -0.007 0.000 1.742 238 H HN 0.378 nan 8.280 nan 0.000 0.501 239 Y N 5.669 125.710 120.300 -0.433 0.000 2.783 239 Y HA 0.071 4.621 4.550 -0.000 0.000 0.359 239 Y C 0.729 176.495 175.900 -0.222 0.000 1.220 239 Y CA -0.392 57.509 58.100 -0.332 0.000 1.649 239 Y CB -0.777 37.440 38.460 -0.404 0.000 1.273 239 Y HN 0.337 nan 8.280 nan 0.000 0.506 240 L N 3.618 124.848 121.223 0.013 0.000 2.319 240 L HA 0.180 4.520 4.340 -0.000 0.000 0.280 240 L C 0.714 177.576 176.870 -0.014 0.000 1.099 240 L CA -0.020 54.734 54.840 -0.143 0.000 0.828 240 L CB 0.454 42.036 42.059 -0.794 0.000 1.150 240 L HN 0.589 nan 8.230 nan 0.000 0.442 241 N N 1.800 120.579 118.700 0.132 0.000 2.420 241 N HA 0.213 4.953 4.740 -0.000 0.000 0.262 241 N C 0.503 176.153 175.510 0.232 0.000 1.144 241 N CA -0.109 53.046 53.050 0.175 0.000 0.952 241 N CB 1.061 39.637 38.487 0.148 0.000 1.081 241 N HN 0.780 nan 8.380 nan 0.000 0.480 242 A N 2.655 125.566 122.820 0.152 0.000 2.308 242 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 242 A C 0.633 178.231 177.584 0.024 0.000 1.216 242 A CA -0.064 52.006 52.037 0.055 0.000 0.864 242 A CB 0.066 19.069 19.000 0.004 0.000 0.902 242 A HN 0.588 nan 8.150 nan 0.000 0.499 243 T N 1.952 116.582 114.554 0.127 0.000 2.866 243 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 243 T C 0.245 174.942 174.700 -0.006 0.000 1.005 243 T CA 0.950 63.123 62.100 0.122 0.000 1.162 243 T CB 0.413 69.293 68.868 0.020 0.000 0.968 243 T HN 0.722 nan 8.240 nan 0.000 0.530 244 A N 2.728 125.536 122.820 -0.020 0.000 2.567 244 A HA 0.832 5.152 4.320 -0.000 0.000 0.289 244 A C 1.351 178.903 177.584 -0.054 0.000 1.177 244 A CA -0.301 51.688 52.037 -0.079 0.000 0.694 244 A CB 0.583 19.485 19.000 -0.163 0.000 1.292 244 A HN 0.730 nan 8.150 nan 0.000 0.425 245 G N -0.694 108.068 108.800 -0.063 0.000 2.408 245 G HA2 0.306 4.266 3.960 -0.000 0.000 0.217 245 G HA3 0.306 4.266 3.960 -0.000 0.000 0.217 245 G C 0.726 175.600 174.900 -0.044 0.000 1.150 245 G CA 1.908 46.980 45.100 -0.047 0.000 0.776 245 G HN 1.625 nan 8.290 nan 0.000 0.542 246 T N -4.113 110.406 114.554 -0.059 0.000 2.906 246 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 246 T C 0.925 175.580 174.700 -0.076 0.000 1.075 246 T CA -0.248 61.819 62.100 -0.056 0.000 1.005 246 T CB 1.433 70.269 68.868 -0.053 0.000 1.136 246 T HN -0.044 nan 8.240 nan 0.000 0.498 247 C N 0.787 120.046 119.300 -0.069 0.000 2.413 247 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 247 C C 2.622 177.540 174.990 -0.119 0.000 1.265 247 C CA 0.913 59.875 59.018 -0.092 0.000 1.752 247 C CB -1.361 26.337 27.740 -0.071 0.000 1.998 247 C HN 1.015 nan 8.230 nan 0.000 0.489 248 E N 0.917 121.058 120.200 -0.098 0.000 2.077 248 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 248 E C 2.218 178.733 176.600 -0.141 0.000 0.989 248 E CA 1.017 57.356 56.400 -0.102 0.000 0.800 248 E CB -0.297 29.362 29.700 -0.068 0.000 0.746 248 E HN 0.528 nan 8.360 nan 0.000 0.452 249 E N 0.113 120.223 120.200 -0.150 0.000 2.072 249 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 249 E C 2.016 178.418 176.600 -0.331 0.000 0.985 249 E CA 0.735 57.000 56.400 -0.224 0.000 0.801 249 E CB -0.273 29.312 29.700 -0.192 0.000 0.750 249 E HN 0.325 nan 8.360 nan 0.000 0.452 250 M N -0.197 119.250 119.600 -0.255 0.000 2.073 250 M HA -0.216 4.263 4.480 -0.000 0.000 0.258 250 M C 1.958 178.071 176.300 -0.312 0.000 1.070 250 M CA 1.492 56.635 55.300 -0.262 0.000 1.103 250 M CB -0.007 32.470 32.600 -0.204 0.000 1.321 250 M HN 0.039 nan 8.290 nan 0.000 0.405 251 M N 0.005 119.424 119.600 -0.301 0.000 2.175 251 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 251 M C 1.954 178.053 176.300 -0.336 0.000 1.063 251 M CA 1.720 56.797 55.300 -0.373 0.000 1.119 251 M CB -1.236 31.179 32.600 -0.307 0.000 1.377 251 M HN 0.256 nan 8.290 nan 0.000 0.415 252 K N -0.185 120.051 120.400 -0.273 0.000 2.103 252 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 252 K C 2.148 178.558 176.600 -0.317 0.000 1.048 252 K CA 1.311 57.471 56.287 -0.212 0.000 0.930 252 K CB -0.040 32.368 32.500 -0.152 0.000 0.716 252 K HN 0.278 nan 8.250 nan 0.000 0.444 253 R N -0.161 119.974 120.500 -0.609 0.000 2.092 253 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 253 R C 2.295 178.569 176.300 -0.044 0.000 1.119 253 R CA 1.193 56.890 56.100 -0.671 0.000 0.970 253 R CB -0.213 29.607 30.300 -0.800 0.000 0.864 253 R HN 0.162 nan 8.270 nan 0.000 0.440 254 A N 0.943 123.680 122.820 -0.137 0.000 1.930 254 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 254 A C 1.337 178.951 177.584 0.051 0.000 1.175 254 A CA 0.587 52.590 52.037 -0.058 0.000 0.627 254 A CB -0.303 18.507 19.000 -0.316 0.000 0.815 254 A HN 0.046 nan 8.150 nan 0.000 0.443 258 K N 0.715 121.247 120.400 0.221 0.000 2.034 258 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 258 K C 1.429 178.125 176.600 0.160 0.000 1.051 258 K CA 2.175 58.576 56.287 0.189 0.000 0.931 258 K CB -0.214 32.425 32.500 0.230 0.000 0.715 258 K HN 0.601 nan 8.250 nan 0.000 0.446 259 E N 0.143 120.443 120.200 0.167 0.000 2.418 259 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 259 E C 1.621 178.305 176.600 0.139 0.000 1.026 259 E CA 0.435 56.916 56.400 0.136 0.000 0.862 259 E CB 0.109 29.884 29.700 0.124 0.000 0.799 259 E HN 0.349 nan 8.360 nan 0.000 0.518 260 L N -0.787 120.540 121.223 0.173 0.000 2.592 260 L HA 0.183 4.523 4.340 -0.000 0.000 0.227 260 L C 1.406 178.419 176.870 0.238 0.000 1.127 260 L CA 0.213 55.171 54.840 0.197 0.000 0.884 260 L CB 0.207 42.389 42.059 0.206 0.000 1.065 260 L HN 0.217 nan 8.230 nan 0.000 0.457 261 G N 0.925 109.839 108.800 0.191 0.000 2.166 261 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 261 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 261 G C 0.460 175.492 174.900 0.219 0.000 0.986 261 G CA 0.426 45.643 45.100 0.195 0.000 0.683 261 G HN 0.284 nan 8.290 nan 0.000 0.527 262 V N -2.267 117.744 119.914 0.161 0.000 2.881 262 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 262 V C 0.110 176.250 176.094 0.076 0.000 1.070 262 V CA -0.817 61.525 62.300 0.070 0.000 1.074 262 V CB 1.093 32.911 31.823 -0.007 0.000 1.012 262 V HN 0.069 nan 8.190 nan 0.000 0.482 263 P HA 0.206 nan 4.420 nan 0.000 0.224 263 P C 0.170 177.496 177.300 0.043 0.000 1.157 263 P CA 0.892 64.036 63.100 0.073 0.000 0.799 263 P CB 0.515 32.288 31.700 0.121 0.000 0.809 264 I N -0.326 120.270 120.570 0.044 0.000 2.692 264 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 264 I C -0.964 175.144 176.117 -0.014 0.000 1.200 264 I CA -1.592 59.696 61.300 -0.020 0.000 1.036 264 I CB 2.296 40.243 38.000 -0.088 0.000 1.258 264 I HN -0.239 nan 8.210 nan 0.000 0.421 265 I N 4.675 125.220 120.570 -0.042 0.000 3.133 265 I HA 0.691 4.861 4.170 -0.000 0.000 0.311 265 I C -0.832 175.267 176.117 -0.030 0.000 1.072 265 I CA -0.946 60.343 61.300 -0.018 0.000 1.015 265 I CB 2.122 40.135 38.000 0.022 0.000 1.233 265 I HN 0.720 nan 8.210 nan 0.000 0.473 266 M N 1.630 121.258 119.600 0.047 0.000 2.658 266 M HA 0.629 5.109 4.480 -0.000 0.000 0.295 266 M C -1.638 174.765 176.300 0.171 0.000 1.248 266 M CA -0.535 54.829 55.300 0.108 0.000 0.843 266 M CB 2.267 34.992 32.600 0.208 0.000 1.749 266 M HN 0.813 nan 8.290 nan 0.000 0.464 267 H N -0.115 118.981 119.070 0.043 0.000 2.954 267 H HA 0.438 4.994 4.556 -0.000 0.000 0.361 267 H C -1.985 173.384 175.328 0.068 0.000 1.122 267 H CA -0.512 55.554 56.048 0.029 0.000 1.217 267 H CB 1.710 31.473 29.762 0.002 0.000 1.776 267 H HN 0.762 nan 8.280 nan 0.000 0.533 268 D N 5.221 125.351 120.400 -0.450 0.000 2.422 268 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 268 D C 0.800 176.759 176.300 -0.568 0.000 1.190 268 D CA -0.165 53.636 54.000 -0.332 0.000 0.905 268 D CB -0.035 40.616 40.800 -0.247 0.000 1.034 268 D HN 0.636 nan 8.370 nan 0.000 0.507 269 Y N 1.137 121.149 120.300 -0.480 0.000 2.352 269 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 269 Y C 1.340 176.946 175.900 -0.490 0.000 1.136 269 Y CA 0.820 58.666 58.100 -0.424 0.000 1.227 269 Y CB -0.458 37.854 38.460 -0.247 0.000 0.991 269 Y HN 0.228 nan 8.280 nan 0.000 0.545 270 L N 0.365 121.055 121.223 -0.888 0.000 2.202 270 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 270 L C 2.641 179.245 176.870 -0.444 0.000 1.083 270 L CA 1.427 55.777 54.840 -0.816 0.000 0.790 270 L CB -0.722 40.889 42.059 -0.745 0.000 0.942 270 L HN 0.411 nan 8.230 nan 0.000 0.452 271 T N -3.439 110.914 114.554 -0.335 0.000 2.896 271 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 271 T C 1.909 176.495 174.700 -0.190 0.000 1.050 271 T CA 0.832 62.799 62.100 -0.220 0.000 1.140 271 T CB -0.575 68.192 68.868 -0.168 0.000 0.877 271 T HN 0.305 nan 8.240 nan 0.000 0.457 272 G N 1.427 110.084 108.800 -0.240 0.000 2.394 272 G HA2 0.423 4.383 3.960 -0.000 0.000 0.215 272 G HA3 0.423 4.383 3.960 -0.000 0.000 0.215 272 G C 0.858 175.731 174.900 -0.045 0.000 1.165 272 G CA 0.250 45.291 45.100 -0.098 0.000 0.784 272 G HN 1.270 nan 8.290 nan 0.000 0.535 273 G N -2.003 106.715 108.800 -0.137 0.000 2.576 273 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 273 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 273 G C 0.096 174.955 174.900 -0.068 0.000 1.242 273 G CA -0.199 44.807 45.100 -0.157 0.000 0.819 273 G HN 0.073 nan 8.290 nan 0.000 0.655 274 F N 0.664 120.612 119.950 -0.003 0.000 2.216 274 F HA -0.020 4.507 4.527 0.000 0.000 0.300 274 F C 3.058 178.877 175.800 0.031 0.000 1.085 274 F CA 2.301 60.310 58.000 0.015 0.000 1.326 274 F CB -0.488 38.462 39.000 -0.083 0.000 1.027 274 F HN 0.548 nan 8.300 nan 0.000 0.497 275 T N -0.346 114.325 114.554 0.196 0.000 2.737 275 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 275 T C 2.341 177.082 174.700 0.068 0.000 1.038 275 T CA 1.292 63.461 62.100 0.115 0.000 1.144 275 T CB -0.660 68.255 68.868 0.079 0.000 0.866 275 T HN 0.267 nan 8.240 nan 0.000 0.434 276 A N 2.107 124.960 122.820 0.054 0.000 1.940 276 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 276 A C 2.253 179.794 177.584 -0.072 0.000 1.176 276 A CA 1.706 53.737 52.037 -0.009 0.000 0.631 276 A CB -0.799 18.213 19.000 0.020 0.000 0.814 276 A HN 0.546 nan 8.150 nan 0.000 0.446 277 N N -0.677 118.056 118.700 0.055 0.000 2.142 277 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 277 N C 1.599 177.125 175.510 0.027 0.000 1.023 277 N CA 1.960 55.039 53.050 0.049 0.000 0.852 277 N CB -0.127 38.529 38.487 0.282 0.000 0.998 277 N HN 0.445 nan 8.380 nan 0.000 0.424 278 T N 0.039 114.642 114.554 0.082 0.000 2.777 278 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 278 T C 2.125 176.839 174.700 0.023 0.000 1.040 278 T CA 1.108 63.249 62.100 0.068 0.000 1.141 278 T CB -0.348 68.578 68.868 0.098 0.000 0.868 278 T HN 0.176 nan 8.240 nan 0.000 0.444 279 S N 1.330 117.033 115.700 0.005 0.000 2.359 279 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 279 S C 1.944 176.538 174.600 -0.010 0.000 1.039 279 S CA 1.064 59.258 58.200 -0.009 0.000 1.042 279 S CB -0.568 62.611 63.200 -0.034 0.000 0.915 279 S HN 0.259 nan 8.310 nan 0.000 0.439 280 L N 1.420 122.596 121.223 -0.078 0.000 2.083 280 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 280 L C 2.319 179.196 176.870 0.012 0.000 1.083 280 L CA 1.787 56.580 54.840 -0.078 0.000 0.752 280 L CB -0.944 40.964 42.059 -0.251 0.000 0.899 280 L HN 0.261 nan 8.230 nan 0.000 0.433 281 A N -0.409 122.403 122.820 -0.013 0.000 1.898 281 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 281 A C 2.261 179.835 177.584 -0.017 0.000 1.181 281 A CA 1.967 53.993 52.037 -0.018 0.000 0.620 281 A CB -0.812 18.173 19.000 -0.024 0.000 0.819 281 A HN 0.463 nan 8.150 nan 0.000 0.442 282 I N -1.988 118.584 120.570 0.003 0.000 2.208 282 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 282 I C 2.467 178.591 176.117 0.012 0.000 1.097 282 I CA 1.857 63.155 61.300 -0.003 0.000 1.363 282 I CB -0.395 37.611 38.000 0.009 0.000 1.051 282 I HN 0.553 nan 8.210 nan 0.000 0.413 283 Y N 0.758 121.029 120.300 -0.049 0.000 2.181 283 Y HA -0.320 4.230 4.550 -0.000 0.000 0.288 283 Y C 2.696 178.582 175.900 -0.023 0.000 1.146 283 Y CA 1.640 59.720 58.100 -0.035 0.000 1.164 283 Y CB -0.351 38.085 38.460 -0.039 0.000 0.982 283 Y HN 0.188 nan 8.280 nan 0.000 0.515 284 C N 0.140 119.494 119.300 0.090 0.000 2.440 284 C HA -0.119 4.341 4.460 -0.000 0.000 0.278 284 C C 2.750 177.704 174.990 -0.061 0.000 1.295 284 C CA 1.371 60.414 59.018 0.042 0.000 1.738 284 C CB -1.166 26.617 27.740 0.073 0.000 1.987 284 C HN 0.576 nan 8.230 nan 0.000 0.492 285 R N 1.779 122.191 120.500 -0.146 0.000 2.081 285 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 285 R C 1.514 177.730 176.300 -0.139 0.000 1.131 285 R CA 1.955 57.928 56.100 -0.213 0.000 0.960 285 R CB -0.846 29.343 30.300 -0.185 0.000 0.856 285 R HN 0.421 nan 8.270 nan 0.000 0.436 286 D N -0.367 119.934 120.400 -0.166 0.000 2.312 286 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 286 D C 0.408 176.587 176.300 -0.202 0.000 0.964 286 D CA 0.823 54.720 54.000 -0.172 0.000 0.877 286 D CB 0.058 40.752 40.800 -0.177 0.000 0.924 286 D HN 0.376 nan 8.370 nan 0.000 0.515 287 N N -0.852 117.696 118.700 -0.254 0.000 2.159 287 N HA 0.113 4.853 4.740 -0.000 0.000 0.217 287 N C 0.856 176.336 175.510 -0.050 0.000 1.223 287 N CA 0.380 53.303 53.050 -0.212 0.000 0.896 287 N CB 2.088 40.315 38.487 -0.433 0.000 1.064 287 N HN 0.061 nan 8.380 nan 0.000 0.518 288 G N 1.769 110.597 108.800 0.046 0.000 2.160 288 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 288 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 288 G C -0.204 174.754 174.900 0.097 0.000 1.022 288 G CA 0.006 45.194 45.100 0.146 0.000 0.741 288 G HN 0.212 nan 8.290 nan 0.000 0.508 289 L N -0.079 121.242 121.223 0.163 0.000 2.307 289 L HA 0.578 4.918 4.340 -0.000 0.000 0.282 289 L C 1.158 178.120 176.870 0.154 0.000 1.051 289 L CA -1.017 53.889 54.840 0.111 0.000 0.804 289 L CB 1.240 43.373 42.059 0.123 0.000 1.197 289 L HN 0.083 nan 8.230 nan 0.000 0.431 290 L N 3.512 124.732 121.223 -0.005 0.000 2.417 290 L HA 0.249 4.589 4.340 -0.000 0.000 0.268 290 L C -0.448 176.364 176.870 -0.097 0.000 1.158 290 L CA -0.286 54.530 54.840 -0.040 0.000 0.819 290 L CB 1.089 43.047 42.059 -0.169 0.000 1.112 290 L HN 0.390 nan 8.230 nan 0.000 0.458 291 L N 2.945 124.083 121.223 -0.142 0.000 2.377 291 L HA 0.335 4.675 4.340 -0.000 0.000 0.270 291 L C -0.554 176.138 176.870 -0.296 0.000 0.991 291 L CA -0.240 54.503 54.840 -0.162 0.000 0.851 291 L CB 0.964 42.979 42.059 -0.073 0.000 1.218 291 L HN 0.457 nan 8.230 nan 0.000 0.420 292 H N 5.254 124.023 119.070 -0.501 0.000 2.580 292 H HA 0.537 5.093 4.556 -0.000 0.000 0.322 292 H C -0.780 174.425 175.328 -0.205 0.000 1.082 292 H CA -0.399 55.314 56.048 -0.559 0.000 1.383 292 H CB 0.742 29.870 29.762 -1.057 0.000 1.450 292 H HN 0.498 nan 8.280 nan 0.000 0.505 293 I N 5.819 126.049 120.570 -0.566 0.000 2.339 293 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 293 I C 0.184 176.147 176.117 -0.256 0.000 0.994 293 I CA -0.417 60.705 61.300 -0.296 0.000 1.191 293 I CB 0.843 38.653 38.000 -0.317 0.000 1.343 293 I HN 0.719 nan 8.210 nan 0.000 0.458 294 H N 7.466 126.469 119.070 -0.112 0.000 2.502 294 H HA 0.295 4.851 4.556 -0.000 0.000 0.327 294 H C 0.392 175.693 175.328 -0.045 0.000 1.099 294 H CA -0.386 55.567 56.048 -0.159 0.000 1.323 294 H CB 1.372 31.066 29.762 -0.114 0.000 1.450 294 H HN 0.572 nan 8.280 nan 0.000 0.502 295 R N 3.071 123.398 120.500 -0.289 0.000 2.568 295 R HA 0.409 4.749 4.340 -0.000 0.000 0.288 295 R C 0.200 176.530 176.300 0.050 0.000 1.077 295 R CA -0.413 55.698 56.100 0.018 0.000 1.102 295 R CB -0.029 30.249 30.300 -0.037 0.000 1.278 295 R HN 0.373 nan 8.270 nan 0.000 0.560 296 A N 1.528 124.486 122.820 0.230 0.000 2.598 296 A HA 0.013 4.333 4.320 -0.000 0.000 0.239 296 A C 0.999 178.585 177.584 0.003 0.000 1.032 296 A CA 0.952 53.093 52.037 0.172 0.000 0.760 296 A CB -0.195 18.864 19.000 0.099 0.000 0.946 296 A HN 0.856 nan 8.150 nan 0.000 0.512 297 M N 0.268 119.858 119.600 -0.017 0.000 2.995 297 M HA -0.309 4.171 4.480 -0.000 0.000 0.207 297 M C 1.135 177.377 176.300 -0.098 0.000 0.593 297 M CA 1.900 57.150 55.300 -0.084 0.000 0.791 297 M CB -1.972 30.558 32.600 -0.116 0.000 2.827 297 M HN 1.288 nan 8.290 nan 0.000 0.293 298 H N -0.796 118.210 119.070 -0.107 0.000 2.390 298 H HA 0.158 4.714 4.556 -0.000 0.000 0.298 298 H C 1.694 176.989 175.328 -0.054 0.000 1.106 298 H CA 2.098 58.109 56.048 -0.061 0.000 1.297 298 H CB -0.523 29.236 29.762 -0.004 0.000 1.375 298 H HN 0.497 nan 8.280 nan 0.000 0.509 299 A N 1.083 123.392 122.820 -0.853 0.000 2.119 299 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 299 A C 2.460 179.891 177.584 -0.256 0.000 1.153 299 A CA 0.947 52.619 52.037 -0.609 0.000 0.692 299 A CB -0.625 18.004 19.000 -0.619 0.000 0.799 299 A HN 0.362 nan 8.150 nan 0.000 0.458 300 V N -0.305 119.496 119.914 -0.189 0.000 2.490 300 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 300 V C 2.180 178.243 176.094 -0.052 0.000 1.061 300 V CA 2.090 64.331 62.300 -0.098 0.000 1.064 300 V CB -0.486 31.288 31.823 -0.081 0.000 0.670 300 V HN 0.616 nan 8.190 nan 0.000 0.461 301 I N 0.425 120.964 120.570 -0.052 0.000 2.927 301 I HA -0.001 4.169 4.170 -0.000 0.000 0.268 301 I C 1.692 177.815 176.117 0.009 0.000 1.153 301 I CA 1.030 62.324 61.300 -0.010 0.000 1.459 301 I CB -0.009 37.995 38.000 0.006 0.000 1.149 301 I HN 0.442 nan 8.210 nan 0.000 0.443 302 D N -0.430 119.964 120.400 -0.010 0.000 2.433 302 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 302 D C 1.829 178.113 176.300 -0.027 0.000 1.114 302 D CA -0.010 53.991 54.000 0.002 0.000 0.837 302 D CB 0.057 40.893 40.800 0.060 0.000 0.984 302 D HN -0.067 nan 8.370 nan 0.000 0.505 303 R N 0.143 120.621 120.500 -0.037 0.000 2.075 303 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 303 R C 0.399 176.716 176.300 0.028 0.000 1.114 303 R CA 1.054 57.138 56.100 -0.028 0.000 0.972 303 R CB -0.094 30.170 30.300 -0.059 0.000 0.869 303 R HN 0.031 nan 8.270 nan 0.000 0.437 304 Q N 0.408 120.241 119.800 0.054 0.000 2.261 304 Q HA 0.105 4.445 4.340 -0.000 0.000 0.252 304 Q C 0.265 176.335 176.000 0.115 0.000 0.915 304 Q CA 0.019 55.872 55.803 0.083 0.000 0.915 304 Q CB 1.481 30.276 28.738 0.094 0.000 1.204 304 Q HN 0.210 nan 8.270 nan 0.000 0.421 305 R N 2.236 122.803 120.500 0.112 0.000 2.115 305 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 305 R C 1.259 177.633 176.300 0.124 0.000 1.111 305 R CA 1.667 57.842 56.100 0.126 0.000 0.976 305 R CB 0.305 30.667 30.300 0.104 0.000 0.870 305 R HN 0.637 nan 8.270 nan 0.000 0.445 306 N N -1.130 117.646 118.700 0.127 0.000 2.415 306 N HA -0.102 4.638 4.740 -0.000 0.000 0.176 306 N C -0.298 175.338 175.510 0.209 0.000 1.042 306 N CA 0.760 53.892 53.050 0.136 0.000 0.902 306 N CB 0.052 38.606 38.487 0.111 0.000 0.986 306 N HN 0.267 nan 8.380 nan 0.000 0.447 307 H N -1.468 117.671 119.070 0.116 0.000 3.029 307 H HA 0.588 5.144 4.556 -0.000 0.000 0.358 307 H C 0.070 175.504 175.328 0.177 0.000 1.129 307 H CA 0.337 56.484 56.048 0.166 0.000 1.230 307 H CB 1.464 31.310 29.762 0.141 0.000 1.827 307 H HN 0.352 nan 8.280 nan 0.000 0.530 308 G N 2.425 111.150 108.800 -0.125 0.000 2.255 308 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 308 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 308 G C -1.560 173.354 174.900 0.024 0.000 1.307 308 G CA -0.335 44.739 45.100 -0.043 0.000 1.162 308 G HN 0.647 nan 8.290 nan 0.000 0.494 309 I N 1.035 121.612 120.570 0.012 0.000 2.478 309 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 309 I C 0.270 176.447 176.117 0.100 0.000 1.042 309 I CA -0.859 60.465 61.300 0.039 0.000 1.067 309 I CB 1.910 39.895 38.000 -0.025 0.000 1.233 309 I HN 0.670 nan 8.210 nan 0.000 0.431 310 H N 4.865 123.970 119.070 0.059 0.000 2.871 310 H HA -0.028 4.528 4.556 -0.000 0.000 0.355 310 H C 0.510 175.914 175.328 0.127 0.000 1.092 310 H CA 0.760 56.877 56.048 0.115 0.000 1.420 310 H CB 1.004 30.835 29.762 0.115 0.000 1.400 310 H HN 0.651 nan 8.280 nan 0.000 0.604 311 F N 5.101 124.836 119.950 -0.359 0.000 2.202 311 F HA -0.219 4.308 4.527 0.000 0.000 0.301 311 F C 2.582 178.312 175.800 -0.116 0.000 1.082 311 F CA 1.737 59.594 58.000 -0.238 0.000 1.313 311 F CB -0.111 38.606 39.000 -0.473 0.000 1.024 311 F HN 0.675 nan 8.300 nan 0.000 0.495 312 R N -0.372 120.172 120.500 0.073 0.000 2.127 312 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 312 R C 1.801 178.076 176.300 -0.041 0.000 1.134 312 R CA 1.931 58.047 56.100 0.026 0.000 0.975 312 R CB -1.454 29.053 30.300 0.346 0.000 0.865 312 R HN 0.299 nan 8.270 nan 0.000 0.447 313 V N 1.950 121.877 119.914 0.021 0.000 2.379 313 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 313 V C 2.470 178.608 176.094 0.073 0.000 1.044 313 V CA 1.478 63.797 62.300 0.032 0.000 1.036 313 V CB -0.398 31.428 31.823 0.004 0.000 0.664 313 V HN 0.268 nan 8.190 nan 0.000 0.453 314 L N 0.252 121.492 121.223 0.029 0.000 2.131 314 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 314 L C 2.644 179.460 176.870 -0.091 0.000 1.092 314 L CA 1.455 56.373 54.840 0.130 0.000 0.759 314 L CB -0.791 41.355 42.059 0.145 0.000 0.903 314 L HN 0.364 nan 8.230 nan 0.000 0.435 315 A N 0.046 122.539 122.820 -0.545 0.000 1.898 315 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 315 A C 2.357 179.826 177.584 -0.192 0.000 1.183 315 A CA 1.114 52.832 52.037 -0.533 0.000 0.622 315 A CB -0.205 18.326 19.000 -0.781 0.000 0.824 315 A HN 0.256 nan 8.150 nan 0.000 0.444 316 K N -0.104 120.276 120.400 -0.033 0.000 2.026 316 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 316 K C 2.331 178.974 176.600 0.072 0.000 1.048 316 K CA 1.179 57.568 56.287 0.169 0.000 0.929 316 K CB -0.369 32.285 32.500 0.257 0.000 0.713 316 K HN 0.421 nan 8.250 nan 0.000 0.439 317 A N 1.998 124.855 122.820 0.063 0.000 1.917 317 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 317 A C 2.067 179.623 177.584 -0.047 0.000 1.182 317 A CA 1.256 53.279 52.037 -0.024 0.000 0.633 317 A CB -0.622 18.398 19.000 0.033 0.000 0.819 317 A HN 0.274 nan 8.150 nan 0.000 0.448 318 L N -0.523 120.701 121.223 0.003 0.000 2.093 318 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 318 L C 2.466 179.208 176.870 -0.213 0.000 1.085 318 L CA 2.236 56.977 54.840 -0.165 0.000 0.755 318 L CB -0.841 40.870 42.059 -0.581 0.000 0.904 318 L HN 0.546 nan 8.230 nan 0.000 0.435 319 R N -0.512 119.840 120.500 -0.246 0.000 2.105 319 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 319 R C 2.280 178.416 176.300 -0.273 0.000 1.135 319 R CA 1.807 57.709 56.100 -0.331 0.000 0.967 319 R CB -0.098 29.856 30.300 -0.576 0.000 0.861 319 R HN 0.363 nan 8.270 nan 0.000 0.442 320 M N -0.978 118.469 119.600 -0.255 0.000 2.156 320 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 320 M C 2.467 178.663 176.300 -0.173 0.000 1.067 320 M CA 1.573 56.647 55.300 -0.376 0.000 1.131 320 M CB -0.084 31.998 32.600 -0.864 0.000 1.368 320 M HN 0.113 nan 8.290 nan 0.000 0.416 321 S N -0.279 115.360 115.700 -0.102 0.000 2.383 321 S HA 0.110 4.580 4.470 -0.000 0.000 0.227 321 S C 0.838 175.459 174.600 0.035 0.000 1.026 321 S CA 1.144 59.379 58.200 0.059 0.000 0.981 321 S CB -0.270 63.037 63.200 0.179 0.000 0.818 321 S HN 0.636 nan 8.310 nan 0.000 0.472 322 G N -1.336 107.436 108.800 -0.047 0.000 3.162 322 G HA2 0.419 4.379 3.960 -0.000 0.000 0.599 322 G HA3 0.419 4.379 3.960 -0.000 0.000 0.599 322 G C -0.322 174.512 174.900 -0.111 0.000 1.335 322 G CA -0.458 44.598 45.100 -0.074 0.000 1.091 322 G HN 1.001 nan 8.290 nan 0.000 0.570 323 G N 0.800 109.514 108.800 -0.144 0.000 2.691 323 G HA2 0.590 4.550 3.960 -0.000 0.000 0.298 323 G HA3 0.590 4.550 3.960 -0.000 0.000 0.298 323 G C -0.099 174.721 174.900 -0.134 0.000 1.471 323 G CA 0.143 45.148 45.100 -0.158 0.000 0.912 323 G HN 0.292 nan 8.290 nan 0.000 0.553 324 D N -0.115 120.218 120.400 -0.111 0.000 2.213 324 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 324 D C 0.442 176.802 176.300 0.101 0.000 0.961 324 D CA 1.109 55.093 54.000 -0.027 0.000 0.853 324 D CB 0.272 41.055 40.800 -0.029 0.000 0.967 324 D HN 0.583 nan 8.370 nan 0.000 0.496 325 H N -0.733 118.203 119.070 -0.224 0.000 2.569 325 H HA 0.557 5.113 4.556 -0.000 0.000 0.357 325 H C -0.998 174.118 175.328 -0.354 0.000 1.153 325 H CA -1.063 54.822 56.048 -0.272 0.000 1.193 325 H CB 2.672 32.255 29.762 -0.298 0.000 1.602 325 H HN -0.113 nan 8.280 nan 0.000 0.523 326 L N 1.849 122.979 121.223 -0.155 0.000 2.493 326 L HA 0.220 4.560 4.340 -0.000 0.000 0.265 326 L C -0.814 176.011 176.870 -0.075 0.000 0.954 326 L CA -0.439 54.308 54.840 -0.156 0.000 0.844 326 L CB 1.633 43.609 42.059 -0.139 0.000 1.302 326 L HN 0.705 nan 8.230 nan 0.000 0.405 327 H N 2.660 121.608 119.070 -0.203 0.000 2.964 327 H HA 0.148 4.704 4.556 -0.000 0.000 0.328 327 H C 0.301 175.549 175.328 -0.135 0.000 1.030 327 H CA 0.923 56.855 56.048 -0.195 0.000 1.445 327 H CB 0.988 30.558 29.762 -0.320 0.000 1.449 327 H HN 0.783 nan 8.280 nan 0.000 0.581 328 S N 1.734 117.433 115.700 -0.002 0.000 2.578 328 S HA 0.309 4.779 4.470 -0.000 0.000 0.228 328 S C 0.977 175.693 174.600 0.193 0.000 1.022 328 S CA 0.084 58.413 58.200 0.215 0.000 0.967 328 S CB 1.178 64.610 63.200 0.386 0.000 0.914 328 S HN 1.079 nan 8.310 nan 0.000 0.515 329 G N 1.205 110.010 108.800 0.008 0.000 2.712 329 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.683 329 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.683 329 G C 0.243 175.208 174.900 0.109 0.000 1.320 329 G CA 0.172 45.297 45.100 0.043 0.000 0.847 329 G HN 0.968 nan 8.290 nan 0.000 0.553 330 T N -3.283 111.312 114.554 0.069 0.000 2.959 330 T HA 0.451 4.801 4.350 -0.000 0.000 0.254 330 T C 1.847 176.611 174.700 0.107 0.000 1.003 330 T CA 1.370 63.524 62.100 0.090 0.000 0.950 330 T CB 0.420 69.234 68.868 -0.089 0.000 1.090 330 T HN 2.302 nan 8.240 nan 0.000 0.503 331 V N 0.855 120.806 119.914 0.062 0.000 0.449 331 V HA -0.342 3.778 4.120 -0.000 0.000 0.092 331 V C 2.101 178.209 176.094 0.022 0.000 2.531 331 V CA 2.020 64.339 62.300 0.031 0.000 3.708 331 V CB -2.023 29.796 31.823 -0.005 0.000 0.981 331 V HN 0.692 nan 8.190 nan 0.000 1.031 332 V N -1.443 118.462 119.914 -0.016 0.000 3.590 332 V HA 0.655 4.775 4.120 -0.000 0.000 0.265 332 V C 1.369 177.402 176.094 -0.101 0.000 1.239 332 V CA 1.337 63.617 62.300 -0.033 0.000 1.117 332 V CB -0.048 31.753 31.823 -0.037 0.000 0.818 332 V HN 0.904 nan 8.190 nan 0.000 0.451 333 G N 1.407 110.090 108.800 -0.195 0.000 2.531 333 G HA2 0.248 4.208 3.960 -0.000 0.000 0.253 333 G HA3 0.248 4.208 3.960 -0.000 0.000 0.253 333 G C 0.801 175.434 174.900 -0.446 0.000 1.439 333 G CA 0.092 45.002 45.100 -0.316 0.000 1.056 333 G HN 0.496 nan 8.290 nan 0.000 0.555 334 K N -1.183 118.715 120.400 -0.836 0.000 2.365 334 K HA 0.116 4.436 4.320 -0.000 0.000 0.199 334 K C 0.262 176.663 176.600 -0.332 0.000 1.045 334 K CA 0.501 56.252 56.287 -0.893 0.000 0.962 334 K CB -0.257 31.713 32.500 -0.882 0.000 0.759 334 K HN 0.184 nan 8.250 nan 0.000 0.469 335 L N 1.754 122.844 121.223 -0.222 0.000 2.334 335 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 335 L C -0.063 176.776 176.870 -0.051 0.000 1.013 335 L CA -1.028 53.742 54.840 -0.117 0.000 0.816 335 L CB 1.784 43.788 42.059 -0.092 0.000 1.278 335 L HN 0.087 nan 8.230 nan 0.000 0.431 336 E N 0.825 121.010 120.200 -0.026 0.000 2.398 336 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 336 E C -0.294 176.334 176.600 0.047 0.000 1.046 336 E CA 0.114 56.526 56.400 0.020 0.000 0.908 336 E CB 0.717 30.427 29.700 0.016 0.000 0.963 336 E HN 0.747 nan 8.360 nan 0.000 0.431 337 G N 3.919 112.764 108.800 0.075 0.000 1.885 337 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.309 337 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.309 337 G C -1.176 173.776 174.900 0.087 0.000 1.751 337 G CA -0.757 44.409 45.100 0.110 0.000 0.949 337 G HN 0.463 nan 8.290 nan 0.000 0.564 338 E N 2.382 122.643 120.200 0.102 0.000 2.373 338 E HA 0.155 4.505 4.350 -0.000 0.000 0.267 338 E C 1.442 178.048 176.600 0.010 0.000 1.032 338 E CA -0.598 55.841 56.400 0.066 0.000 0.889 338 E CB 1.083 30.835 29.700 0.087 0.000 0.984 338 E HN 0.589 nan 8.360 nan 0.000 0.425 339 R N 3.359 123.848 120.500 -0.019 0.000 2.094 339 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 339 R C 1.415 177.646 176.300 -0.115 0.000 1.137 339 R CA 1.731 57.785 56.100 -0.077 0.000 0.943 339 R CB 0.063 30.326 30.300 -0.061 0.000 0.850 339 R HN 0.504 nan 8.270 nan 0.000 0.433 340 E N 0.078 120.235 120.200 -0.073 0.000 2.072 340 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 340 E C 2.128 178.670 176.600 -0.096 0.000 0.985 340 E CA 0.987 57.339 56.400 -0.080 0.000 0.801 340 E CB -0.327 29.345 29.700 -0.046 0.000 0.750 340 E HN 0.207 nan 8.360 nan 0.000 0.452 341 V N 1.442 121.326 119.914 -0.049 0.000 2.343 341 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 341 V C 2.304 178.231 176.094 -0.279 0.000 1.051 341 V CA 2.116 64.414 62.300 -0.004 0.000 1.036 341 V CB -0.686 31.254 31.823 0.196 0.000 0.654 341 V HN 0.300 nan 8.190 nan 0.000 0.451 342 T N 0.264 114.555 114.554 -0.439 0.000 2.708 342 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 342 T C 1.886 176.114 174.700 -0.786 0.000 1.037 342 T CA 1.469 62.988 62.100 -0.968 0.000 1.146 342 T CB -0.300 68.318 68.868 -0.418 0.000 0.865 342 T HN 0.296 nan 8.240 nan 0.000 0.435 343 L N 0.697 121.664 121.223 -0.426 0.000 2.127 343 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 343 L C 2.921 179.668 176.870 -0.204 0.000 1.089 343 L CA 1.314 55.979 54.840 -0.291 0.000 0.757 343 L CB -0.931 41.004 42.059 -0.207 0.000 0.899 343 L HN 0.376 nan 8.230 nan 0.000 0.434 344 G N 0.768 109.452 108.800 -0.193 0.000 2.414 344 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.215 344 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.215 344 G C 1.297 176.226 174.900 0.049 0.000 1.188 344 G CA 0.880 45.947 45.100 -0.056 0.000 0.783 344 G HN 0.468 nan 8.290 nan 0.000 0.537 345 F N 0.787 120.820 119.950 0.138 0.000 2.407 345 F HA 0.209 4.736 4.527 -0.000 0.000 0.299 345 F C 2.190 178.074 175.800 0.140 0.000 1.097 345 F CA 0.018 58.114 58.000 0.159 0.000 1.422 345 F CB -0.937 38.196 39.000 0.222 0.000 1.067 345 F HN -0.007 nan 8.300 nan 0.000 0.539 346 V N 1.393 121.405 119.914 0.163 0.000 2.343 346 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 346 V C 2.182 178.357 176.094 0.135 0.000 1.051 346 V CA 2.371 64.785 62.300 0.191 0.000 1.036 346 V CB -0.702 31.175 31.823 0.090 0.000 0.654 346 V HN 0.240 nan 8.190 nan 0.000 0.451 347 D N 0.035 120.490 120.400 0.091 0.000 2.104 347 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 347 D C 2.083 178.473 176.300 0.149 0.000 0.994 347 D CA 1.279 55.339 54.000 0.099 0.000 0.830 347 D CB -0.303 40.544 40.800 0.078 0.000 0.959 347 D HN 0.341 nan 8.370 nan 0.000 0.452 348 L N -0.216 121.131 121.223 0.208 0.000 2.191 348 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 348 L C 2.482 179.444 176.870 0.153 0.000 1.103 348 L CA 0.688 55.715 54.840 0.312 0.000 0.769 348 L CB -0.228 42.038 42.059 0.344 0.000 0.908 348 L HN 0.052 nan 8.230 nan 0.000 0.438 349 M N -1.296 118.346 119.600 0.070 0.000 2.156 349 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 349 M C 2.347 178.545 176.300 -0.170 0.000 1.067 349 M CA 1.666 56.914 55.300 -0.087 0.000 1.131 349 M CB -0.096 32.520 32.600 0.028 0.000 1.368 349 M HN 0.111 nan 8.290 nan 0.000 0.416 350 R N -0.469 119.998 120.500 -0.054 0.000 2.123 350 R HA 0.071 4.411 4.340 -0.000 0.000 0.209 350 R C 0.069 176.349 176.300 -0.035 0.000 1.078 350 R CA 0.372 56.446 56.100 -0.043 0.000 1.028 350 R CB 0.144 30.457 30.300 0.022 0.000 0.939 350 R HN 0.275 nan 8.270 nan 0.000 0.463 351 D N 0.204 120.621 120.400 0.027 0.000 2.348 351 D HA -0.010 4.630 4.640 -0.000 0.000 0.249 351 D C 0.305 176.704 176.300 0.165 0.000 1.110 351 D CA 0.009 54.069 54.000 0.100 0.000 0.967 351 D CB 1.089 41.976 40.800 0.145 0.000 1.139 351 D HN -0.068 nan 8.370 nan 0.000 0.466 352 D N -1.213 119.315 120.400 0.213 0.000 2.213 352 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 352 D C -0.625 175.932 176.300 0.429 0.000 0.961 352 D CA 0.616 54.797 54.000 0.301 0.000 0.853 352 D CB 0.254 41.184 40.800 0.216 0.000 0.967 352 D HN 0.317 nan 8.370 nan 0.000 0.496 353 Y N -0.154 120.267 120.300 0.201 0.000 2.362 353 Y HA 0.437 4.987 4.550 -0.000 0.000 0.326 353 Y C -1.681 174.294 175.900 0.125 0.000 1.083 353 Y CA -0.970 57.212 58.100 0.137 0.000 1.073 353 Y CB 1.600 40.109 38.460 0.082 0.000 1.211 353 Y HN -0.321 nan 8.280 nan 0.000 0.433 354 V N 5.822 125.659 119.914 -0.128 0.000 2.444 354 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 354 V C -0.446 175.556 176.094 -0.154 0.000 1.022 354 V CA -1.038 61.242 62.300 -0.034 0.000 0.850 354 V CB 1.494 33.354 31.823 0.060 0.000 0.992 354 V HN 0.677 nan 8.190 nan 0.000 0.426 355 E N 2.766 122.948 120.200 -0.029 0.000 2.366 355 E HA 0.146 4.496 4.350 -0.000 0.000 0.266 355 E C 0.039 176.626 176.600 -0.021 0.000 1.051 355 E CA -0.518 55.872 56.400 -0.017 0.000 0.884 355 E CB 1.211 30.950 29.700 0.066 0.000 1.006 355 E HN 0.558 nan 8.360 nan 0.000 0.417 356 K N 2.053 122.440 120.400 -0.021 0.000 2.543 356 K HA -0.166 4.154 4.320 -0.000 0.000 0.279 356 K C -0.595 175.979 176.600 -0.044 0.000 1.001 356 K CA 0.855 57.125 56.287 -0.029 0.000 1.088 356 K CB 0.258 32.745 32.500 -0.022 0.000 0.863 356 K HN 0.340 nan 8.250 nan 0.000 0.488 357 D N 3.894 124.249 120.400 -0.076 0.000 2.362 357 D HA 0.141 4.781 4.640 -0.000 0.000 0.232 357 D C 0.232 176.448 176.300 -0.141 0.000 1.329 357 D CA -0.474 53.476 54.000 -0.083 0.000 0.944 357 D CB 0.551 41.321 40.800 -0.049 0.000 1.471 357 D HN 0.482 nan 8.370 nan 0.000 0.533 358 R N 0.695 121.083 120.500 -0.186 0.000 2.152 358 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 358 R C 1.766 177.940 176.300 -0.209 0.000 1.117 358 R CA 1.122 57.050 56.100 -0.286 0.000 0.981 358 R CB -0.539 29.591 30.300 -0.284 0.000 0.870 358 R HN 0.478 nan 8.270 nan 0.000 0.451 359 S N 0.095 115.718 115.700 -0.130 0.000 2.555 359 S HA 0.000 4.470 4.470 -0.000 0.000 0.230 359 S C 1.404 175.957 174.600 -0.079 0.000 0.978 359 S CA 0.442 58.588 58.200 -0.090 0.000 0.934 359 S CB 0.048 63.210 63.200 -0.064 0.000 0.766 359 S HN 0.256 nan 8.310 nan 0.000 0.533 360 R N -0.104 120.342 120.500 -0.089 0.000 2.565 360 R HA 0.324 4.664 4.340 -0.000 0.000 0.347 360 R C 1.194 177.458 176.300 -0.061 0.000 1.010 360 R CA 0.289 56.350 56.100 -0.066 0.000 1.126 360 R CB 0.509 30.776 30.300 -0.055 0.000 1.331 360 R HN 0.485 nan 8.270 nan 0.000 0.552 361 G N 1.752 110.480 108.800 -0.119 0.000 2.162 361 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 361 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 361 G C 0.199 175.074 174.900 -0.043 0.000 0.976 361 G CA -0.093 44.939 45.100 -0.114 0.000 0.655 361 G HN 0.280 nan 8.290 nan 0.000 0.533 362 I N 1.112 121.635 120.570 -0.079 0.000 2.294 362 I HA 0.289 4.459 4.170 -0.000 0.000 0.295 362 I C 1.317 177.372 176.117 -0.105 0.000 1.098 362 I CA -0.741 60.557 61.300 -0.004 0.000 1.277 362 I CB 0.257 38.261 38.000 0.006 0.000 1.434 362 I HN 0.078 nan 8.210 nan 0.000 0.498 363 Y N 5.066 125.249 120.300 -0.194 0.000 2.475 363 Y HA 0.141 4.691 4.550 -0.000 0.000 0.289 363 Y C 0.313 175.849 175.900 -0.606 0.000 1.121 363 Y CA 0.581 58.427 58.100 -0.423 0.000 1.257 363 Y CB 0.004 38.082 38.460 -0.636 0.000 1.026 363 Y HN 0.309 nan 8.280 nan 0.000 0.555 364 F N -1.695 118.348 119.950 0.154 0.000 2.576 364 F HA 0.381 4.908 4.527 -0.000 0.000 0.313 364 F C 0.244 176.020 175.800 -0.040 0.000 1.078 364 F CA -1.798 56.237 58.000 0.058 0.000 0.921 364 F CB 0.991 40.016 39.000 0.042 0.000 1.232 364 F HN -0.494 nan 8.300 nan 0.000 0.459 365 T N 1.762 116.384 114.554 0.114 0.000 2.888 365 T HA 0.222 4.572 4.350 -0.000 0.000 0.301 365 T C -0.412 174.175 174.700 -0.188 0.000 1.001 365 T CA 0.006 62.054 62.100 -0.087 0.000 1.147 365 T CB 0.512 69.315 68.868 -0.109 0.000 0.931 365 T HN 0.420 nan 8.240 nan 0.000 0.541 366 Q N 2.768 122.368 119.800 -0.334 0.000 2.341 366 Q HA 0.314 4.654 4.340 -0.000 0.000 0.268 366 Q C -1.413 174.231 176.000 -0.594 0.000 1.013 366 Q CA -0.633 54.900 55.803 -0.450 0.000 0.798 366 Q CB 1.155 29.652 28.738 -0.402 0.000 1.253 366 Q HN 0.467 nan 8.270 nan 0.000 0.457 367 D N 4.030 124.126 120.400 -0.508 0.000 2.392 367 D HA 0.244 4.884 4.640 -0.000 0.000 0.228 367 D C -1.057 175.103 176.300 -0.233 0.000 1.074 367 D CA -0.202 53.660 54.000 -0.230 0.000 0.838 367 D CB 0.360 41.159 40.800 -0.001 0.000 1.067 367 D HN 0.469 nan 8.370 nan 0.000 0.511 371 M N 3.888 123.560 119.600 0.120 0.000 2.252 371 M HA 0.208 4.687 4.480 -0.000 0.000 0.348 371 M C -2.573 173.705 176.300 -0.036 0.000 1.334 371 M CA -0.936 54.394 55.300 0.051 0.000 1.071 371 M CB 0.296 32.950 32.600 0.091 0.000 1.763 371 M HN -0.140 nan 8.290 nan 0.000 0.452 372 P HA 0.100 nan 4.420 nan 0.000 0.267 372 P C -0.447 176.761 177.300 -0.152 0.000 1.200 372 P CA -0.093 62.966 63.100 -0.069 0.000 0.772 372 P CB 0.295 31.966 31.700 -0.048 0.000 0.855 373 G N 0.987 109.714 108.800 -0.122 0.000 2.503 373 G HA2 0.398 4.358 3.960 -0.000 0.000 0.257 373 G HA3 0.398 4.358 3.960 -0.000 0.000 0.257 373 G C -0.674 174.145 174.900 -0.135 0.000 1.214 373 G CA -0.394 44.607 45.100 -0.165 0.000 0.839 373 G HN 0.359 nan 8.290 nan 0.000 0.559 374 V N 2.822 122.637 119.914 -0.165 0.000 2.439 374 V HA 0.263 4.383 4.120 -0.000 0.000 0.282 374 V C 0.478 176.529 176.094 -0.071 0.000 1.039 374 V CA -0.687 61.541 62.300 -0.121 0.000 0.913 374 V CB 1.455 33.175 31.823 -0.172 0.000 0.983 374 V HN 0.814 nan 8.190 nan 0.000 0.460 375 M N 9.724 129.295 119.600 -0.048 0.000 2.251 375 M HA 0.296 4.776 4.480 -0.000 0.000 0.346 375 M C -2.308 173.906 176.300 -0.143 0.000 1.499 375 M CA -1.204 54.036 55.300 -0.100 0.000 1.128 375 M CB 0.635 33.129 32.600 -0.177 0.000 1.809 375 M HN 0.357 nan 8.290 nan 0.000 0.464 376 P HA 0.124 nan 4.420 nan 0.000 0.276 376 P C -1.270 175.861 177.300 -0.282 0.000 1.230 376 P CA -0.242 62.798 63.100 -0.100 0.000 0.776 376 P CB 0.734 32.466 31.700 0.053 0.000 0.888 377 V N 3.066 122.785 119.914 -0.324 0.000 2.378 377 V HA 0.489 4.609 4.120 -0.000 0.000 0.288 377 V C 0.435 176.223 176.094 -0.510 0.000 1.016 377 V CA -0.819 61.210 62.300 -0.452 0.000 0.840 377 V CB 1.236 32.756 31.823 -0.505 0.000 0.994 377 V HN 0.682 nan 8.190 nan 0.000 0.431 378 A N 3.955 126.421 122.820 -0.590 0.000 2.269 378 A HA 0.809 5.129 4.320 -0.000 0.000 0.302 378 A C 0.090 177.423 177.584 -0.418 0.000 1.266 378 A CA -0.178 51.545 52.037 -0.523 0.000 0.894 378 A CB 0.899 19.465 19.000 -0.723 0.000 1.147 378 A HN 0.883 nan 8.150 nan 0.000 0.537 379 S N 1.803 117.326 115.700 -0.295 0.000 2.533 379 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 379 S C -0.495 174.011 174.600 -0.157 0.000 1.143 379 S CA 0.432 58.492 58.200 -0.234 0.000 0.891 379 S CB 1.262 64.396 63.200 -0.110 0.000 1.105 379 S HN 2.606 nan 8.310 nan 0.000 0.468 380 G N 1.673 110.364 108.800 -0.182 0.000 2.992 380 G HA2 0.448 4.408 3.960 -0.000 0.000 0.677 380 G HA3 0.448 4.408 3.960 -0.000 0.000 0.677 380 G C 0.892 175.638 174.900 -0.257 0.000 1.191 380 G CA 0.367 45.366 45.100 -0.168 0.000 1.178 380 G HN 2.216 nan 8.290 nan 0.000 0.506 381 G N 0.197 108.865 108.800 -0.219 0.000 2.147 381 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.244 381 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.244 381 G C 0.617 175.488 174.900 -0.047 0.000 1.005 381 G CA 0.820 45.783 45.100 -0.229 0.000 0.713 381 G HN 2.273 nan 8.290 nan 0.000 0.515 382 I N -1.557 118.956 120.570 -0.095 0.000 2.488 382 I HA 0.919 5.089 4.170 -0.000 0.000 0.299 382 I C 0.331 176.678 176.117 0.383 0.000 0.984 382 I CA -1.227 60.094 61.300 0.035 0.000 1.250 382 I CB 1.323 39.197 38.000 -0.211 0.000 1.389 382 I HN 0.334 nan 8.210 nan 0.000 0.488 383 H N 1.628 121.086 119.070 0.648 0.000 2.959 383 H HA 0.467 5.023 4.556 -0.000 0.000 0.296 383 H C 0.740 176.185 175.328 0.195 0.000 1.421 383 H CA -0.432 55.751 56.048 0.225 0.000 1.206 383 H CB 0.514 30.125 29.762 -0.252 0.000 1.891 383 H HN 0.338 nan 8.280 nan 0.000 0.573 384 V N -2.881 117.140 119.914 0.179 0.000 2.370 384 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 384 V C 1.321 177.387 176.094 -0.046 0.000 1.068 384 V CA 1.908 64.174 62.300 -0.056 0.000 1.061 384 V CB -1.265 30.454 31.823 -0.173 0.000 0.656 384 V HN 0.781 nan 8.190 nan 0.000 0.455 385 W N -0.335 121.068 121.300 0.173 0.000 2.519 385 W HA 0.057 4.717 4.660 -0.000 0.000 0.266 385 W C 2.616 179.085 176.519 -0.084 0.000 1.253 385 W CA 1.072 58.432 57.345 0.024 0.000 1.274 385 W CB -0.460 29.039 29.460 0.065 0.000 1.114 385 W HN 0.346 nan 8.180 nan 0.000 0.596 386 H N -0.808 118.360 119.070 0.163 0.000 2.548 386 H HA -0.008 4.548 4.556 -0.000 0.000 0.268 386 H C 1.906 177.324 175.328 0.149 0.000 0.975 386 H CA 1.039 57.152 56.048 0.110 0.000 1.195 386 H CB -0.398 29.378 29.762 0.024 0.000 1.397 386 H HN 0.158 nan 8.280 nan 0.000 0.572 387 M N 1.523 121.267 119.600 0.240 0.000 2.088 387 M HA -0.107 4.373 4.480 -0.000 0.000 0.256 387 M C -0.930 175.465 176.300 0.159 0.000 1.071 387 M CA 1.763 57.177 55.300 0.190 0.000 1.097 387 M CB -1.001 31.646 32.600 0.077 0.000 1.315 387 M HN 0.077 nan 8.290 nan 0.000 0.406 388 P HA -0.105 nan 4.420 nan 0.000 0.214 388 P C 1.199 178.571 177.300 0.120 0.000 1.163 388 P CA 2.385 65.552 63.100 0.112 0.000 0.883 388 P CB -0.409 31.357 31.700 0.110 0.000 0.788 389 A N -0.790 122.114 122.820 0.141 0.000 1.940 389 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 389 A C 2.270 179.932 177.584 0.130 0.000 1.176 389 A CA 1.583 53.693 52.037 0.122 0.000 0.631 389 A CB -1.718 17.367 19.000 0.141 0.000 0.814 389 A HN 0.112 nan 8.150 nan 0.000 0.446 390 L N -0.708 120.630 121.223 0.192 0.000 2.027 390 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 390 L C 2.516 179.556 176.870 0.284 0.000 1.074 390 L CA 1.124 56.131 54.840 0.278 0.000 0.745 390 L CB -0.548 41.664 42.059 0.256 0.000 0.898 390 L HN 0.246 nan 8.230 nan 0.000 0.433 391 V N -0.362 119.665 119.914 0.189 0.000 2.490 391 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 391 V C 2.525 178.686 176.094 0.111 0.000 1.061 391 V CA 1.748 64.137 62.300 0.148 0.000 1.064 391 V CB -0.529 31.357 31.823 0.104 0.000 0.670 391 V HN 0.485 nan 8.190 nan 0.000 0.461 392 E N 0.153 120.401 120.200 0.081 0.000 2.072 392 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 392 E C 2.186 178.772 176.600 -0.024 0.000 0.982 392 E CA 1.154 57.573 56.400 0.032 0.000 0.803 392 E CB -0.017 29.700 29.700 0.027 0.000 0.755 392 E HN 0.603 nan 8.360 nan 0.000 0.453 393 I N -0.208 120.317 120.570 -0.075 0.000 2.163 393 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 393 I C 1.935 177.829 176.117 -0.371 0.000 1.081 393 I CA 1.200 62.314 61.300 -0.310 0.000 1.353 393 I CB -0.173 37.495 38.000 -0.554 0.000 1.054 393 I HN 0.039 nan 8.210 nan 0.000 0.407 394 F N 0.124 120.072 119.950 -0.004 0.000 2.582 394 F HA 0.335 4.862 4.527 -0.000 0.000 0.290 394 F C 1.586 177.388 175.800 0.003 0.000 1.115 394 F CA 0.619 58.615 58.000 -0.007 0.000 1.445 394 F CB -0.614 38.379 39.000 -0.012 0.000 1.126 394 F HN 0.152 nan 8.300 nan 0.000 0.574 395 G N 0.752 109.655 108.800 0.172 0.000 2.642 395 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 395 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 395 G C 0.167 175.138 174.900 0.117 0.000 1.338 395 G CA 0.078 45.246 45.100 0.113 0.000 0.883 395 G HN 0.141 nan 8.290 nan 0.000 0.570 396 D N 0.425 120.876 120.400 0.084 0.000 2.178 396 D HA 0.050 4.690 4.640 -0.000 0.000 0.202 396 D C 1.023 177.359 176.300 0.060 0.000 0.974 396 D CA 1.280 55.322 54.000 0.070 0.000 0.841 396 D CB -0.137 40.702 40.800 0.065 0.000 0.953 396 D HN 0.371 nan 8.370 nan 0.000 0.478 397 D N 0.704 121.145 120.400 0.067 0.000 2.608 397 D HA 0.456 5.096 4.640 -0.000 0.000 0.224 397 D C -0.365 175.949 176.300 0.025 0.000 1.123 397 D CA 0.126 54.153 54.000 0.046 0.000 1.030 397 D CB -0.015 40.817 40.800 0.053 0.000 1.093 397 D HN 0.044 nan 8.370 nan 0.000 0.497 398 A N 0.179 122.985 122.820 -0.024 0.000 2.610 398 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 398 A C -1.212 176.276 177.584 -0.159 0.000 1.086 398 A CA -0.755 51.204 52.037 -0.130 0.000 0.677 398 A CB 1.511 20.405 19.000 -0.176 0.000 1.278 398 A HN 0.367 nan 8.150 nan 0.000 0.414 399 C N 1.580 120.729 119.300 -0.252 0.000 2.322 399 C HA 0.775 5.235 4.460 -0.000 0.000 0.324 399 C C -0.843 174.008 174.990 -0.231 0.000 1.284 399 C CA -0.573 58.342 59.018 -0.172 0.000 1.606 399 C CB -0.936 26.712 27.740 -0.155 0.000 2.251 399 C HN 0.653 nan 8.230 nan 0.000 0.502 400 L N 6.391 127.535 121.223 -0.133 0.000 2.287 400 L HA 0.526 4.865 4.340 -0.000 0.000 0.287 400 L C -0.124 176.612 176.870 -0.222 0.000 1.022 400 L CA -0.131 54.582 54.840 -0.212 0.000 0.814 400 L CB 1.164 43.212 42.059 -0.018 0.000 1.217 400 L HN 0.637 nan 8.230 nan 0.000 0.420 401 Q N 3.345 122.853 119.800 -0.486 0.000 2.316 401 Q HA 0.556 4.896 4.340 -0.000 0.000 0.264 401 Q C -1.543 174.072 176.000 -0.640 0.000 0.987 401 Q CA -0.473 55.117 55.803 -0.355 0.000 0.852 401 Q CB 2.561 31.178 28.738 -0.202 0.000 1.287 401 Q HN 0.420 nan 8.270 nan 0.000 0.448 402 F N 0.773 120.701 119.950 -0.037 0.000 2.513 402 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 402 F C 0.833 176.617 175.800 -0.028 0.000 1.118 402 F CA -0.675 57.301 58.000 -0.040 0.000 1.037 402 F CB 1.400 40.379 39.000 -0.035 0.000 1.276 402 F HN 0.734 nan 8.300 nan 0.000 0.446 403 G N 1.625 110.469 108.800 0.073 0.000 2.655 403 G HA2 0.078 4.038 3.960 -0.000 0.000 0.217 403 G HA3 0.078 4.038 3.960 -0.000 0.000 0.217 403 G C 1.747 176.700 174.900 0.087 0.000 1.279 403 G CA 0.604 45.740 45.100 0.061 0.000 0.870 403 G HN 0.759 nan 8.290 nan 0.000 0.560 404 G N 0.725 109.569 108.800 0.073 0.000 2.442 404 G HA2 0.037 3.997 3.960 -0.000 0.000 0.219 404 G HA3 0.037 3.997 3.960 -0.000 0.000 0.219 404 G C 1.716 176.667 174.900 0.085 0.000 1.141 404 G CA 1.403 46.564 45.100 0.103 0.000 0.763 404 G HN 0.699 nan 8.290 nan 0.000 0.554 405 G N -0.632 108.158 108.800 -0.017 0.000 2.535 405 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 405 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 405 G C 1.510 176.484 174.900 0.123 0.000 1.122 405 G CA 1.685 46.680 45.100 -0.175 0.000 0.769 405 G HN 0.437 nan 8.290 nan 0.000 0.549 406 T N 0.162 114.837 114.554 0.201 0.000 3.151 406 T HA 0.106 4.456 4.350 -0.000 0.000 0.239 406 T C 1.938 176.769 174.700 0.218 0.000 0.979 406 T CA -0.104 62.111 62.100 0.192 0.000 1.194 406 T CB -0.069 68.868 68.868 0.115 0.000 0.982 406 T HN 0.046 nan 8.240 nan 0.000 0.428 407 L N 1.630 122.957 121.223 0.172 0.000 2.622 407 L HA 0.272 4.612 4.340 -0.000 0.000 0.233 407 L C 2.185 179.178 176.870 0.206 0.000 1.156 407 L CA 0.777 55.704 54.840 0.145 0.000 0.866 407 L CB -0.252 41.856 42.059 0.082 0.000 0.980 407 L HN 0.385 nan 8.230 nan 0.000 0.448 408 G N -3.114 105.886 108.800 0.333 0.000 3.126 408 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.224 408 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.224 408 G C 0.522 175.627 174.900 0.341 0.000 1.142 408 G CA -0.293 45.051 45.100 0.406 0.000 0.759 408 G HN 0.274 nan 8.290 nan 0.000 0.550 409 H N 1.965 121.180 119.070 0.242 0.000 2.848 409 H HA 0.091 4.647 4.556 -0.000 0.000 0.341 409 H C -1.131 174.160 175.328 -0.062 0.000 1.060 409 H CA -1.108 54.935 56.048 -0.008 0.000 1.444 409 H CB 2.054 31.841 29.762 0.040 0.000 1.446 409 H HN -0.004 nan 8.280 nan 0.000 0.583 410 P HA -0.136 nan 4.420 nan 0.000 0.221 410 P C 0.606 178.128 177.300 0.370 0.000 1.145 410 P CA 1.100 64.174 63.100 -0.045 0.000 0.795 410 P CB 0.096 31.666 31.700 -0.216 0.000 0.775 411 W N 0.155 121.634 121.300 0.297 0.000 3.132 411 W HA 0.512 5.172 4.660 -0.000 0.000 0.364 411 W C 1.073 177.644 176.519 0.087 0.000 1.129 411 W CA 0.401 57.852 57.345 0.177 0.000 1.815 411 W CB -0.491 29.077 29.460 0.180 0.000 1.099 411 W HN 0.038 nan 8.180 nan 0.000 0.605 412 G N 0.987 109.971 108.800 0.306 0.000 2.566 412 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.599 412 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.599 412 G C 0.631 175.570 174.900 0.066 0.000 1.292 412 G CA -0.183 45.004 45.100 0.145 0.000 0.922 412 G HN -0.034 nan 8.290 nan 0.000 0.514 413 N N -0.015 118.696 118.700 0.018 0.000 2.142 413 N HA 0.039 4.779 4.740 -0.000 0.000 0.186 413 N C 2.727 178.187 175.510 -0.084 0.000 1.023 413 N CA 2.544 55.581 53.050 -0.022 0.000 0.852 413 N CB -0.664 37.802 38.487 -0.035 0.000 0.998 413 N HN 1.078 nan 8.380 nan 0.000 0.424 414 A N 1.486 124.244 122.820 -0.103 0.000 1.858 414 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 414 A C -0.199 177.299 177.584 -0.143 0.000 1.190 414 A CA 1.381 53.340 52.037 -0.130 0.000 0.617 414 A CB -1.550 17.370 19.000 -0.133 0.000 0.827 414 A HN 0.221 nan 8.150 nan 0.000 0.443 415 P HA -0.078 nan 4.420 nan 0.000 0.217 415 P C 1.743 178.689 177.300 -0.589 0.000 1.150 415 P CA 1.648 64.575 63.100 -0.287 0.000 0.832 415 P CB -0.379 31.228 31.700 -0.155 0.000 0.787 416 G N 0.333 108.781 108.800 -0.587 0.000 2.446 416 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 416 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 416 G C 1.674 176.483 174.900 -0.152 0.000 1.168 416 G CA 1.140 46.051 45.100 -0.316 0.000 0.771 416 G HN 0.333 nan 8.290 nan 0.000 0.551 417 A N 1.167 123.909 122.820 -0.130 0.000 1.877 417 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 417 A C 2.859 180.376 177.584 -0.111 0.000 1.186 417 A CA 2.350 54.328 52.037 -0.097 0.000 0.620 417 A CB -0.920 18.029 19.000 -0.084 0.000 0.822 417 A HN 0.889 nan 8.150 nan 0.000 0.443 418 A N -0.052 122.693 122.820 -0.124 0.000 1.908 418 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 418 A C 2.508 180.033 177.584 -0.100 0.000 1.181 418 A CA 2.334 54.312 52.037 -0.099 0.000 0.627 418 A CB -1.068 17.875 19.000 -0.095 0.000 0.818 418 A HN 1.108 nan 8.150 nan 0.000 0.445 419 A N 0.268 123.005 122.820 -0.137 0.000 1.883 419 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 419 A C 1.904 179.405 177.584 -0.138 0.000 1.186 419 A CA 1.947 53.917 52.037 -0.112 0.000 0.624 419 A CB -0.875 18.091 19.000 -0.056 0.000 0.822 419 A HN 0.715 nan 8.150 nan 0.000 0.444 420 N N -1.235 117.347 118.700 -0.195 0.000 2.142 420 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 420 N C 1.939 177.341 175.510 -0.181 0.000 1.023 420 N CA 1.250 54.107 53.050 -0.323 0.000 0.852 420 N CB -0.151 38.041 38.487 -0.491 0.000 0.998 420 N HN 0.412 nan 8.380 nan 0.000 0.424 421 R N 1.228 121.665 120.500 -0.106 0.000 2.083 421 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 421 R C 1.754 178.043 176.300 -0.019 0.000 1.137 421 R CA 1.145 57.216 56.100 -0.048 0.000 0.951 421 R CB -0.840 29.439 30.300 -0.035 0.000 0.851 421 R HN 0.030 nan 8.270 nan 0.000 0.434 422 V N 0.786 120.699 119.914 -0.002 0.000 2.287 422 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 422 V C 2.372 178.478 176.094 0.021 0.000 1.053 422 V CA 2.047 64.386 62.300 0.065 0.000 1.027 422 V CB -1.036 30.870 31.823 0.139 0.000 0.646 422 V HN 0.561 nan 8.190 nan 0.000 0.447 423 A N -0.110 122.685 122.820 -0.042 0.000 1.865 423 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 423 A C 2.190 179.752 177.584 -0.036 0.000 1.191 423 A CA 2.245 54.241 52.037 -0.068 0.000 0.623 423 A CB -0.708 18.209 19.000 -0.139 0.000 0.826 423 A HN 0.474 nan 8.150 nan 0.000 0.444 424 L N 0.144 121.348 121.223 -0.032 0.000 1.990 424 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 424 L C 2.223 179.100 176.870 0.011 0.000 1.072 424 L CA 2.718 57.563 54.840 0.010 0.000 0.755 424 L CB -0.673 41.400 42.059 0.023 0.000 0.889 424 L HN 0.542 nan 8.230 nan 0.000 0.432 425 E N -0.507 119.695 120.200 0.004 0.000 2.150 425 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 425 E C 2.143 178.734 176.600 -0.015 0.000 0.985 425 E CA 0.955 57.355 56.400 0.000 0.000 0.814 425 E CB -0.278 29.424 29.700 0.003 0.000 0.752 425 E HN 0.701 nan 8.360 nan 0.000 0.466 426 A N 0.958 123.767 122.820 -0.019 0.000 1.877 426 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 426 A C 2.463 180.033 177.584 -0.023 0.000 1.186 426 A CA 1.233 53.248 52.037 -0.038 0.000 0.620 426 A CB -0.859 18.123 19.000 -0.031 0.000 0.822 426 A HN 0.346 nan 8.150 nan 0.000 0.443 427 C N -1.015 118.283 119.300 -0.004 0.000 2.429 427 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 427 C C 3.049 178.048 174.990 0.015 0.000 1.262 427 C CA 1.502 60.527 59.018 0.013 0.000 1.733 427 C CB -1.531 26.228 27.740 0.032 0.000 2.010 427 C HN 0.653 nan 8.230 nan 0.000 0.483 428 T N 0.235 114.799 114.554 0.016 0.000 2.708 428 T HA -0.267 4.083 4.350 -0.000 0.000 0.266 428 T C 1.863 176.566 174.700 0.006 0.000 1.037 428 T CA 1.748 63.859 62.100 0.018 0.000 1.146 428 T CB -0.432 68.449 68.868 0.022 0.000 0.865 428 T HN 0.665 nan 8.240 nan 0.000 0.435 429 Q N 0.730 120.524 119.800 -0.010 0.000 2.061 429 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 429 Q C 2.530 178.519 176.000 -0.019 0.000 0.984 429 Q CA 1.730 57.520 55.803 -0.023 0.000 0.846 429 Q CB -0.351 28.358 28.738 -0.048 0.000 0.902 429 Q HN 0.542 nan 8.270 nan 0.000 0.421 430 A N 1.349 124.159 122.820 -0.017 0.000 1.908 430 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 430 A C 2.154 179.739 177.584 0.000 0.000 1.181 430 A CA 1.651 53.681 52.037 -0.010 0.000 0.627 430 A CB -0.766 18.231 19.000 -0.005 0.000 0.818 430 A HN 0.446 nan 8.150 nan 0.000 0.445 431 R N 0.071 120.576 120.500 0.008 0.000 2.081 431 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 431 R C 1.820 178.126 176.300 0.009 0.000 1.131 431 R CA 1.807 57.915 56.100 0.013 0.000 0.960 431 R CB -0.528 29.785 30.300 0.022 0.000 0.856 431 R HN 0.747 nan 8.270 nan 0.000 0.436 432 N N 0.115 118.819 118.700 0.007 0.000 2.223 432 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 432 N C 1.055 176.564 175.510 -0.001 0.000 1.016 432 N CA 0.998 54.051 53.050 0.004 0.000 0.863 432 N CB 0.016 38.505 38.487 0.003 0.000 0.983 432 N HN 0.403 nan 8.380 nan 0.000 0.429 433 E N -0.401 119.796 120.200 -0.005 0.000 2.502 433 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 433 E C 0.966 177.564 176.600 -0.004 0.000 1.062 433 E CA 0.144 56.539 56.400 -0.008 0.000 0.867 433 E CB 0.313 30.004 29.700 -0.015 0.000 0.888 433 E HN 0.467 nan 8.360 nan 0.000 0.510 434 G N 1.569 110.370 108.800 0.000 0.000 2.179 434 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 434 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 434 G C 0.190 175.093 174.900 0.005 0.000 0.990 434 G CA -0.462 44.640 45.100 0.003 0.000 0.646 434 G HN 0.053 nan 8.290 nan 0.000 0.517 435 R N 0.762 121.265 120.500 0.005 0.000 2.643 435 R HA 0.297 4.637 4.340 -0.000 0.000 0.270 435 R C -0.709 175.599 176.300 0.013 0.000 1.061 435 R CA -0.298 55.807 56.100 0.008 0.000 1.107 435 R CB 0.575 30.880 30.300 0.008 0.000 0.999 435 R HN 0.211 nan 8.270 nan 0.000 0.460 436 D N 3.049 123.458 120.400 0.015 0.000 2.380 436 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 436 D C 1.078 177.394 176.300 0.026 0.000 1.154 436 D CA -0.170 53.841 54.000 0.018 0.000 0.859 436 D CB 0.773 41.583 40.800 0.016 0.000 1.045 436 D HN 0.406 nan 8.370 nan 0.000 0.495 437 L N 3.109 124.350 121.223 0.029 0.000 2.201 437 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 437 L C 2.368 179.266 176.870 0.047 0.000 1.105 437 L CA 0.911 55.775 54.840 0.041 0.000 0.775 437 L CB -0.224 41.862 42.059 0.045 0.000 0.913 437 L HN 0.444 nan 8.230 nan 0.000 0.440 438 A N 0.295 123.136 122.820 0.036 0.000 1.933 438 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 438 A C 2.390 179.998 177.584 0.039 0.000 1.175 438 A CA 1.716 53.774 52.037 0.035 0.000 0.628 438 A CB -0.260 18.753 19.000 0.022 0.000 0.814 438 A HN 0.373 nan 8.150 nan 0.000 0.444 439 R N -1.455 119.067 120.500 0.035 0.000 2.191 439 R HA 0.146 4.486 4.340 -0.000 0.000 0.196 439 R C 1.277 177.603 176.300 0.043 0.000 0.991 439 R CA 0.702 56.823 56.100 0.035 0.000 1.075 439 R CB 0.146 30.461 30.300 0.025 0.000 1.040 439 R HN 0.504 nan 8.270 nan 0.000 0.526 440 E N 0.156 120.381 120.200 0.042 0.000 2.465 440 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 440 E C 1.395 178.032 176.600 0.061 0.000 1.053 440 E CA 0.056 56.484 56.400 0.046 0.000 0.869 440 E CB 0.706 30.426 29.700 0.033 0.000 0.977 440 E HN 0.392 nan 8.360 nan 0.000 0.483 441 G N 1.405 110.249 108.800 0.074 0.000 2.446 441 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 441 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 441 G C 1.520 176.499 174.900 0.132 0.000 1.168 441 G CA 0.835 45.992 45.100 0.095 0.000 0.771 441 G HN 0.404 nan 8.290 nan 0.000 0.551 442 G N 0.724 109.625 108.800 0.169 0.000 2.440 442 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 442 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 442 G C 1.482 176.502 174.900 0.199 0.000 1.154 442 G CA 1.388 46.642 45.100 0.257 0.000 0.767 442 G HN 0.358 nan 8.290 nan 0.000 0.552 443 D N 0.299 120.772 120.400 0.120 0.000 2.097 443 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 443 D C 2.813 179.149 176.300 0.060 0.000 0.984 443 D CA 0.803 54.854 54.000 0.085 0.000 0.826 443 D CB -0.579 40.256 40.800 0.059 0.000 0.973 443 D HN 0.199 nan 8.370 nan 0.000 0.460 444 V N 1.765 121.707 119.914 0.046 0.000 2.287 444 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 444 V C 2.475 178.567 176.094 -0.004 0.000 1.053 444 V CA 1.092 63.402 62.300 0.017 0.000 1.027 444 V CB -0.280 31.552 31.823 0.015 0.000 0.646 444 V HN 0.174 nan 8.190 nan 0.000 0.447 445 I N -0.203 120.356 120.570 -0.018 0.000 2.252 445 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 445 I C 2.631 178.674 176.117 -0.124 0.000 1.102 445 I CA 1.567 62.783 61.300 -0.140 0.000 1.385 445 I CB -1.221 36.591 38.000 -0.314 0.000 1.064 445 I HN 0.305 nan 8.210 nan 0.000 0.414 446 R N 0.258 120.755 120.500 -0.005 0.000 2.096 446 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 446 R C 2.463 178.793 176.300 0.050 0.000 1.127 446 R CA 1.589 57.722 56.100 0.055 0.000 0.968 446 R CB -0.208 30.175 30.300 0.139 0.000 0.861 446 R HN 0.283 nan 8.270 nan 0.000 0.440 447 S N 0.573 116.300 115.700 0.045 0.000 2.383 447 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 447 S C 2.007 176.662 174.600 0.093 0.000 1.026 447 S CA 1.197 59.429 58.200 0.054 0.000 0.981 447 S CB -0.054 63.159 63.200 0.022 0.000 0.818 447 S HN 0.467 nan 8.310 nan 0.000 0.472 448 A N 0.413 123.279 122.820 0.077 0.000 1.929 448 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 448 A C 2.377 180.079 177.584 0.197 0.000 1.176 448 A CA 1.093 53.237 52.037 0.177 0.000 0.628 448 A CB -1.210 17.847 19.000 0.095 0.000 0.816 448 A HN 0.579 nan 8.150 nan 0.000 0.444 449 C N -0.423 118.908 119.300 0.050 0.000 2.388 449 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 449 C C 2.636 177.653 174.990 0.044 0.000 1.210 449 C CA 1.600 60.620 59.018 0.003 0.000 1.743 449 C CB -1.066 26.655 27.740 -0.032 0.000 2.047 449 C HN 0.629 nan 8.230 nan 0.000 0.458 450 K N -1.352 119.099 120.400 0.085 0.000 2.360 450 K HA -0.199 4.121 4.320 -0.000 0.000 0.201 450 K C 1.590 178.273 176.600 0.137 0.000 1.046 450 K CA 1.552 57.895 56.287 0.093 0.000 0.940 450 K CB -0.115 32.443 32.500 0.097 0.000 0.748 450 K HN 0.807 nan 8.250 nan 0.000 0.465 451 W N -0.236 121.057 121.300 -0.012 0.000 2.699 451 W HA 0.200 4.860 4.660 -0.000 0.000 0.265 451 W C 0.186 176.703 176.519 -0.004 0.000 1.210 451 W CA -0.033 57.309 57.345 -0.007 0.000 1.414 451 W CB 0.525 29.978 29.460 -0.011 0.000 1.043 451 W HN -0.274 nan 8.180 nan 0.000 0.599 452 S N 1.156 116.662 115.700 -0.323 0.000 2.474 452 S HA 0.327 4.797 4.470 -0.000 0.000 0.321 452 S C -1.699 172.749 174.600 -0.253 0.000 1.080 452 S CA -1.556 56.314 58.200 -0.550 0.000 1.106 452 S CB 1.400 64.358 63.200 -0.403 0.000 0.984 452 S HN -0.135 nan 8.310 nan 0.000 0.464 453 P HA -0.006 nan 4.420 nan 0.000 0.219 453 P C 0.845 178.059 177.300 -0.145 0.000 1.150 453 P CA 0.843 63.917 63.100 -0.043 0.000 0.814 453 P CB 0.230 32.014 31.700 0.140 0.000 0.787 454 E N -0.603 119.528 120.200 -0.116 0.000 2.077 454 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 454 E C 1.818 178.318 176.600 -0.166 0.000 0.989 454 E CA 0.798 57.085 56.400 -0.189 0.000 0.800 454 E CB -1.199 28.438 29.700 -0.105 0.000 0.746 454 E HN 0.099 nan 8.360 nan 0.000 0.452 455 L N 0.347 121.480 121.223 -0.151 0.000 2.056 455 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 455 L C 2.021 178.780 176.870 -0.185 0.000 1.078 455 L CA 1.931 56.687 54.840 -0.139 0.000 0.749 455 L CB -0.976 41.020 42.059 -0.105 0.000 0.901 455 L HN 0.110 nan 8.230 nan 0.000 0.433 456 A N -0.346 122.364 122.820 -0.183 0.000 1.908 456 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 456 A C 2.466 179.900 177.584 -0.249 0.000 1.181 456 A CA 2.052 53.990 52.037 -0.165 0.000 0.627 456 A CB -1.226 17.710 19.000 -0.106 0.000 0.818 456 A HN 0.561 nan 8.150 nan 0.000 0.445 457 A N -0.311 122.248 122.820 -0.434 0.000 1.940 457 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 457 A C 2.489 179.665 177.584 -0.681 0.000 1.176 457 A CA 2.224 53.856 52.037 -0.676 0.000 0.631 457 A CB -0.949 17.236 19.000 -1.358 0.000 0.814 457 A HN 1.078 nan 8.150 nan 0.000 0.446 458 A N -1.129 121.381 122.820 -0.517 0.000 1.898 458 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 458 A C 2.296 179.794 177.584 -0.144 0.000 1.181 458 A CA 1.563 53.392 52.037 -0.347 0.000 0.620 458 A CB -1.228 17.801 19.000 0.048 0.000 0.819 458 A HN 0.591 nan 8.150 nan 0.000 0.442 459 C N -0.784 118.447 119.300 -0.115 0.000 2.425 459 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 459 C C 2.670 177.834 174.990 0.290 0.000 1.280 459 C CA 1.119 60.200 59.018 0.106 0.000 1.744 459 C CB -0.999 26.689 27.740 -0.086 0.000 1.989 459 C HN 0.626 nan 8.230 nan 0.000 0.491 460 E N 0.638 120.839 120.200 0.002 0.000 2.077 460 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 460 E C 2.213 178.721 176.600 -0.153 0.000 0.989 460 E CA 1.210 57.577 56.400 -0.055 0.000 0.800 460 E CB -0.076 29.548 29.700 -0.127 0.000 0.746 460 E HN 0.471 nan 8.360 nan 0.000 0.452 461 V N -0.272 119.429 119.914 -0.356 0.000 2.453 461 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 461 V C 1.442 177.240 176.094 -0.493 0.000 1.048 461 V CA 1.100 63.051 62.300 -0.582 0.000 1.049 461 V CB -0.251 30.923 31.823 -1.081 0.000 0.672 461 V HN 0.366 nan 8.190 nan 0.000 0.457 462 W N -0.307 120.924 121.300 -0.114 0.000 2.966 462 W HA 0.340 5.000 4.660 -0.000 0.000 0.406 462 W C 1.814 178.194 176.519 -0.233 0.000 1.027 462 W CA -0.914 56.268 57.345 -0.273 0.000 1.930 462 W CB -0.237 28.853 29.460 -0.617 0.000 1.144 462 W HN 0.255 nan 8.180 nan 0.000 0.626 463 K N 1.172 121.588 120.400 0.027 0.000 2.074 463 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 463 K C 1.244 177.617 176.600 -0.377 0.000 1.048 463 K CA 1.574 57.690 56.287 -0.285 0.000 0.926 463 K CB 0.303 32.695 32.500 -0.181 0.000 0.713 463 K HN -0.087 nan 8.250 nan 0.000 0.444 464 E N 0.350 120.432 120.200 -0.197 0.000 2.479 464 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 464 E C -0.005 176.517 176.600 -0.130 0.000 1.049 464 E CA 0.099 56.396 56.400 -0.171 0.000 0.870 464 E CB 0.391 30.016 29.700 -0.125 0.000 0.944 464 E HN 0.231 nan 8.360 nan 0.000 0.492 465 I N 2.038 122.559 120.570 -0.082 0.000 2.337 465 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 465 I C 0.327 176.433 176.117 -0.020 0.000 1.046 465 I CA -0.081 61.185 61.300 -0.056 0.000 1.324 465 I CB 0.152 38.175 38.000 0.038 0.000 1.409 465 I HN -0.257 nan 8.210 nan 0.000 0.494 466 K N 5.357 125.618 120.400 -0.231 0.000 2.443 466 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 466 K C -1.364 174.952 176.600 -0.473 0.000 0.972 466 K CA -0.534 55.653 56.287 -0.167 0.000 0.833 466 K CB 2.425 34.875 32.500 -0.084 0.000 1.317 466 K HN 0.157 nan 8.250 nan 0.000 0.441 467 F N 1.561 121.593 119.950 0.136 0.000 2.451 467 F HA 0.291 4.818 4.527 -0.000 0.000 0.367 467 F C -0.535 175.302 175.800 0.062 0.000 1.100 467 F CA -0.497 57.587 58.000 0.141 0.000 1.171 467 F CB 1.288 40.413 39.000 0.209 0.000 1.405 467 F HN 0.306 nan 8.300 nan 0.000 0.482 468 E N 3.054 123.194 120.200 -0.099 0.000 2.207 468 E HA 0.500 4.850 4.350 -0.000 0.000 0.250 468 E C -1.160 175.207 176.600 -0.388 0.000 0.890 468 E CA -0.358 55.964 56.400 -0.129 0.000 0.749 468 E CB 1.423 31.055 29.700 -0.114 0.000 1.193 468 E HN 0.267 nan 8.360 nan 0.000 0.423 469 F N 0.409 120.411 119.950 0.086 0.000 2.620 469 F HA 0.229 4.756 4.527 -0.000 0.000 0.320 469 F C 0.261 176.094 175.800 0.054 0.000 1.069 469 F CA -1.266 56.775 58.000 0.068 0.000 0.953 469 F CB 1.297 40.343 39.000 0.077 0.000 1.322 469 F HN 0.211 nan 8.300 nan 0.000 0.479 470 D N 0.788 121.335 120.400 0.246 0.000 2.417 470 D HA 0.113 4.753 4.640 -0.000 0.000 0.250 470 D C -0.461 175.920 176.300 0.135 0.000 1.166 470 D CA 0.247 54.336 54.000 0.148 0.000 0.881 470 D CB 0.717 41.586 40.800 0.115 0.000 1.164 470 D HN 0.424 nan 8.370 nan 0.000 0.467 471 T N 6.030 120.648 114.554 0.107 0.000 2.799 471 T HA 0.056 4.406 4.350 -0.000 0.000 0.296 471 T C 1.513 176.261 174.700 0.079 0.000 0.947 471 T CA -0.696 61.460 62.100 0.094 0.000 1.141 471 T CB 0.606 69.525 68.868 0.086 0.000 0.891 471 T HN 0.309 nan 8.240 nan 0.000 0.533 472 I N 1.853 122.465 120.570 0.071 0.000 2.206 472 I HA -0.001 4.169 4.170 -0.000 0.000 0.239 472 I C 1.424 177.586 176.117 0.076 0.000 1.078 472 I CA 0.893 62.229 61.300 0.061 0.000 1.367 472 I CB -0.791 37.233 38.000 0.039 0.000 1.078 472 I HN 0.579 nan 8.210 nan 0.000 0.413 473 D N 2.845 123.298 120.400 0.088 0.000 2.441 473 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 473 D C 0.099 176.486 176.300 0.145 0.000 1.257 473 D CA 0.265 54.341 54.000 0.127 0.000 1.027 473 D CB -0.069 40.813 40.800 0.136 0.000 1.084 473 D HN 0.069 nan 8.370 nan 0.000 0.514 474 K N 2.109 122.581 120.400 0.121 0.000 2.090 474 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 474 K C 0.516 177.183 176.600 0.112 0.000 0.995 474 K CA -0.903 55.447 56.287 0.104 0.000 0.914 474 K CB 1.256 33.800 32.500 0.073 0.000 1.057 474 K HN 0.316 nan 8.250 nan 0.000 0.462 475 L N 0.000 121.272 121.223 0.081 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.875 54.840 0.058 0.000 0.813 475 L CB 0.000 42.069 42.059 0.017 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502