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 2ixs_1_B DATA FIRST_RESID 5 DATA SEQUENCE NDIDETAATI DTARALLKSF GFEAQRHNVR SAVTLLALAG LKPGDHWADS DATA SEQUENCE TTPRLGVQKI MDWSGAYWAK PYATGSREDF RKKTLRQWVD NGFAVLNPDN DATA SEQUENCE LNIATNSQLN EYCLSDEAAQ AIRSYGTDAF ESALVDFLSK ASDTVRARAE DATA SEQUENCE ALRAAMISVD LADGDEFLLS PAGQNPLLKK MVEEFMPRFA PGAKVLYIGD DATA SEQUENCE TRGKHTRFEK RIFEETLGLT FDPHGRMPDL VLHDKVRKWL FLMEAVKSKG DATA SEQUENCE PFDEERHRTL RELFATPVAG LVFVNCFENR EAMRQWLPEL AWETEAWVAD DATA SEQUENCE DPDHLIHLNG SRFLGPYER 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.653 175.510 0.239 0.000 1.280 5 N CA 0.000 53.142 53.050 0.154 0.000 0.885 5 N CB 0.000 38.558 38.487 0.118 0.000 1.341 6 D N 1.282 121.831 120.400 0.249 0.000 2.383 6 D HA 0.208 4.848 4.640 -0.000 0.000 0.252 6 D C 1.292 177.635 176.300 0.071 0.000 1.166 6 D CA -0.047 54.055 54.000 0.171 0.000 0.879 6 D CB 1.268 42.178 40.800 0.183 0.000 1.164 6 D HN 0.471 nan 8.370 nan 0.000 0.462 7 I N 0.620 121.142 120.570 -0.081 0.000 2.353 7 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 7 I C 0.960 177.013 176.117 -0.108 0.000 1.119 7 I CA 0.962 62.146 61.300 -0.194 0.000 1.417 7 I CB 0.163 37.805 38.000 -0.596 0.000 1.078 7 I HN 0.218 nan 8.210 nan 0.000 0.421 8 D N 0.956 121.337 120.400 -0.031 0.000 2.392 8 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 8 D C 0.747 177.213 176.300 0.276 0.000 1.074 8 D CA -0.292 53.845 54.000 0.228 0.000 0.838 8 D CB 1.049 42.063 40.800 0.357 0.000 1.067 8 D HN 0.334 nan 8.370 nan 0.000 0.511 9 E N 1.245 121.639 120.200 0.323 0.000 2.502 9 E HA -0.099 4.250 4.350 -0.000 0.000 0.194 9 E C 0.896 177.815 176.600 0.532 0.000 1.062 9 E CA 0.476 57.109 56.400 0.388 0.000 0.867 9 E CB -0.087 29.823 29.700 0.350 0.000 0.888 9 E HN 0.391 nan 8.360 nan 0.000 0.510 10 T N -1.632 113.210 114.554 0.482 0.000 3.055 10 T HA 0.204 4.554 4.350 -0.000 0.000 0.265 10 T C 0.959 175.903 174.700 0.406 0.000 1.111 10 T CA 0.206 62.661 62.100 0.592 0.000 1.118 10 T CB 0.062 69.229 68.868 0.499 0.000 0.909 10 T HN 0.278 nan 8.240 nan 0.000 0.501 11 A N 1.281 124.213 122.820 0.187 0.000 2.409 11 A HA 0.721 5.040 4.320 -0.000 0.000 0.262 11 A C 0.644 178.044 177.584 -0.307 0.000 1.113 11 A CA -0.357 51.508 52.037 -0.286 0.000 0.790 11 A CB -0.117 18.774 19.000 -0.181 0.000 1.046 11 A HN 0.725 nan 8.150 nan 0.000 0.496 12 A N 3.133 125.572 122.820 -0.635 0.000 2.396 12 A HA 0.587 4.907 4.320 -0.000 0.000 0.279 12 A C 0.698 178.207 177.584 -0.125 0.000 1.165 12 A CA 0.518 52.093 52.037 -0.770 0.000 0.824 12 A CB -0.490 17.940 19.000 -0.951 0.000 1.100 12 A HN 1.652 nan 8.150 nan 0.000 0.516 13 T N -0.521 114.036 114.554 0.005 0.000 2.841 13 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 13 T C 0.948 175.677 174.700 0.050 0.000 1.166 13 T CA -0.560 61.636 62.100 0.161 0.000 1.007 13 T CB 0.570 69.567 68.868 0.215 0.000 1.253 13 T HN 0.247 nan 8.240 nan 0.000 0.511 14 I N 0.587 121.185 120.570 0.047 0.000 2.208 14 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 14 I C 2.015 178.182 176.117 0.083 0.000 1.097 14 I CA 1.499 62.805 61.300 0.010 0.000 1.363 14 I CB -0.274 37.762 38.000 0.059 0.000 1.051 14 I HN 0.684 nan 8.210 nan 0.000 0.413 15 D N 0.337 120.809 120.400 0.120 0.000 2.117 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 15 D C 2.327 178.714 176.300 0.145 0.000 0.987 15 D CA 2.142 56.217 54.000 0.125 0.000 0.829 15 D CB -0.367 40.513 40.800 0.133 0.000 0.961 15 D HN 0.405 nan 8.370 nan 0.000 0.460 16 T N -1.344 113.335 114.554 0.209 0.000 2.904 16 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 16 T C 2.077 176.878 174.700 0.170 0.000 1.059 16 T CA 1.299 63.559 62.100 0.267 0.000 1.137 16 T CB -0.262 68.892 68.868 0.477 0.000 0.879 16 T HN 0.062 nan 8.240 nan 0.000 0.467 17 A N 2.332 125.314 122.820 0.270 0.000 1.902 17 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 17 A C 2.615 180.179 177.584 -0.034 0.000 1.181 17 A CA 1.442 53.568 52.037 0.148 0.000 0.623 17 A CB -0.653 18.469 19.000 0.203 0.000 0.818 17 A HN 0.566 nan 8.150 nan 0.000 0.443 18 R N -0.547 119.970 120.500 0.027 0.000 2.081 18 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 18 R C 2.489 178.759 176.300 -0.050 0.000 1.131 18 R CA 1.205 57.329 56.100 0.040 0.000 0.960 18 R CB -0.502 29.858 30.300 0.099 0.000 0.856 18 R HN 0.511 nan 8.270 nan 0.000 0.436 19 A N 1.529 124.315 122.820 -0.058 0.000 1.902 19 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 19 A C 2.172 179.631 177.584 -0.208 0.000 1.181 19 A CA 1.045 53.026 52.037 -0.093 0.000 0.623 19 A CB -0.544 18.475 19.000 0.032 0.000 0.818 19 A HN 0.328 nan 8.150 nan 0.000 0.443 20 L N -0.551 120.392 121.223 -0.466 0.000 2.046 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 20 L C 2.385 179.105 176.870 -0.249 0.000 1.077 20 L CA 1.522 55.904 54.840 -0.764 0.000 0.747 20 L CB -0.230 41.020 42.059 -1.348 0.000 0.896 20 L HN 0.423 nan 8.230 nan 0.000 0.432 21 L N -0.104 120.985 121.223 -0.223 0.000 2.056 21 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 21 L C 2.676 179.588 176.870 0.069 0.000 1.078 21 L CA 1.600 56.405 54.840 -0.058 0.000 0.749 21 L CB -0.553 41.498 42.059 -0.015 0.000 0.901 21 L HN 0.300 nan 8.230 nan 0.000 0.433 22 K N -0.335 119.958 120.400 -0.179 0.000 2.057 22 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 22 K C 2.364 178.886 176.600 -0.130 0.000 1.049 22 K CA 1.599 57.667 56.287 -0.365 0.000 0.931 22 K CB -0.095 31.968 32.500 -0.728 0.000 0.714 22 K HN 0.063 nan 8.250 nan 0.000 0.440 23 S N -0.325 115.340 115.700 -0.059 0.000 2.399 23 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 23 S C 1.477 176.091 174.600 0.023 0.000 1.022 23 S CA 0.956 59.163 58.200 0.013 0.000 0.983 23 S CB -0.320 62.949 63.200 0.116 0.000 0.803 23 S HN 0.387 nan 8.310 nan 0.000 0.480 24 F N 1.099 120.966 119.950 -0.138 0.000 2.604 24 F HA 0.228 4.755 4.527 -0.000 0.000 0.298 24 F C 1.981 177.544 175.800 -0.394 0.000 1.131 24 F CA 0.768 58.615 58.000 -0.255 0.000 1.457 24 F CB -0.025 38.700 39.000 -0.457 0.000 1.095 24 F HN 0.400 nan 8.300 nan 0.000 0.574 25 G N -1.220 107.473 108.800 -0.178 0.000 2.154 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.186 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.186 25 G C 0.153 174.953 174.900 -0.166 0.000 1.000 25 G CA -0.738 44.252 45.100 -0.184 0.000 0.664 25 G HN 0.063 nan 8.290 nan 0.000 0.513 26 F N 1.881 121.880 119.950 0.081 0.000 2.410 26 F HA 0.512 5.038 4.527 -0.000 0.000 0.334 26 F C 1.281 177.202 175.800 0.202 0.000 1.134 26 F CA -0.472 57.601 58.000 0.121 0.000 1.227 26 F CB 0.512 39.573 39.000 0.102 0.000 1.194 26 F HN 0.161 nan 8.300 nan 0.000 0.571 27 E N 0.632 121.041 120.200 0.348 0.000 2.410 27 E HA 0.231 4.581 4.350 -0.000 0.000 0.255 27 E C 0.948 177.557 176.600 0.016 0.000 1.194 27 E CA 0.122 56.630 56.400 0.180 0.000 0.955 27 E CB 0.464 30.220 29.700 0.093 0.000 0.988 27 E HN 0.704 nan 8.360 nan 0.000 0.461 28 A N 1.422 124.130 122.820 -0.188 0.000 1.948 28 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 28 A C 1.919 179.206 177.584 -0.494 0.000 1.177 28 A CA 1.470 53.142 52.037 -0.608 0.000 0.636 28 A CB -0.333 18.503 19.000 -0.273 0.000 0.815 28 A HN 0.551 nan 8.150 nan 0.000 0.449 29 Q N -1.101 118.547 119.800 -0.254 0.000 2.291 29 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 29 Q C 1.313 177.164 176.000 -0.248 0.000 0.970 29 Q CA 0.958 56.625 55.803 -0.226 0.000 0.876 29 Q CB -0.050 28.585 28.738 -0.173 0.000 0.935 29 Q HN 0.463 nan 8.270 nan 0.000 0.455 30 R N 0.027 120.415 120.500 -0.185 0.000 2.388 30 R HA 0.010 4.350 4.340 -0.000 0.000 0.247 30 R C 0.291 176.598 176.300 0.011 0.000 0.931 30 R CA 0.343 56.347 56.100 -0.159 0.000 1.082 30 R CB -0.079 30.141 30.300 -0.133 0.000 1.135 30 R HN 0.384 nan 8.270 nan 0.000 0.525 31 H N -2.876 116.180 119.070 -0.023 0.000 2.985 31 H HA 0.281 4.837 4.556 -0.000 0.000 0.246 31 H C -0.356 174.962 175.328 -0.017 0.000 1.181 31 H CA -1.197 54.851 56.048 0.001 0.000 0.972 31 H CB -0.646 29.144 29.762 0.047 0.000 2.016 31 H HN -0.033 nan 8.280 nan 0.000 0.672 32 N N -0.367 118.274 118.700 -0.099 0.000 2.366 32 N HA 0.024 4.764 4.740 -0.000 0.000 0.277 32 N C 1.062 176.552 175.510 -0.034 0.000 1.275 32 N CA -0.182 52.822 53.050 -0.076 0.000 0.964 32 N CB 0.179 38.582 38.487 -0.139 0.000 1.167 32 N HN 0.002 nan 8.380 nan 0.000 0.568 33 V N -0.277 119.629 119.914 -0.013 0.000 2.343 33 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 33 V C 2.733 178.830 176.094 0.004 0.000 1.051 33 V CA 2.047 64.365 62.300 0.030 0.000 1.036 33 V CB -0.877 30.990 31.823 0.073 0.000 0.654 33 V HN 0.729 nan 8.190 nan 0.000 0.451 34 R N 0.121 120.564 120.500 -0.095 0.000 2.083 34 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 34 R C 2.409 178.465 176.300 -0.407 0.000 1.137 34 R CA 2.139 58.015 56.100 -0.374 0.000 0.951 34 R CB -0.323 29.572 30.300 -0.675 0.000 0.851 34 R HN 0.518 nan 8.270 nan 0.000 0.434 35 S N 0.384 115.889 115.700 -0.325 0.000 2.383 35 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 35 S C 1.965 176.581 174.600 0.026 0.000 1.026 35 S CA 0.957 59.004 58.200 -0.255 0.000 0.981 35 S CB -0.105 62.970 63.200 -0.208 0.000 0.818 35 S HN 0.562 nan 8.310 nan 0.000 0.472 36 A N 1.708 124.538 122.820 0.017 0.000 1.883 36 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 36 A C 2.449 180.031 177.584 -0.003 0.000 1.186 36 A CA 1.913 53.972 52.037 0.037 0.000 0.624 36 A CB -1.138 17.873 19.000 0.017 0.000 0.822 36 A HN 0.569 nan 8.150 nan 0.000 0.444 37 V N -2.905 117.005 119.914 -0.007 0.000 2.626 37 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 37 V C 2.095 178.237 176.094 0.080 0.000 1.067 37 V CA 2.549 64.847 62.300 -0.005 0.000 1.081 37 V CB -1.687 30.230 31.823 0.156 0.000 0.686 37 V HN 0.410 nan 8.190 nan 0.000 0.468 38 T N 1.449 116.064 114.554 0.101 0.000 2.777 38 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 38 T C 1.816 176.647 174.700 0.218 0.000 1.040 38 T CA 2.062 64.239 62.100 0.128 0.000 1.141 38 T CB -0.354 68.479 68.868 -0.058 0.000 0.868 38 T HN 0.487 nan 8.240 nan 0.000 0.444 39 L N 1.115 122.530 121.223 0.319 0.000 2.017 39 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 39 L C 2.100 179.038 176.870 0.115 0.000 1.073 39 L CA 1.624 56.610 54.840 0.243 0.000 0.745 39 L CB -0.824 41.341 42.059 0.178 0.000 0.894 39 L HN 0.229 nan 8.230 nan 0.000 0.432 40 L N -0.413 120.831 121.223 0.036 0.000 2.083 40 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 40 L C 2.691 179.572 176.870 0.019 0.000 1.083 40 L CA 1.161 55.982 54.840 -0.031 0.000 0.752 40 L CB -1.010 40.765 42.059 -0.474 0.000 0.899 40 L HN 0.402 nan 8.230 nan 0.000 0.433 41 A N 0.178 122.964 122.820 -0.056 0.000 1.855 41 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 41 A C 2.224 179.545 177.584 -0.439 0.000 1.191 41 A CA 1.341 53.103 52.037 -0.459 0.000 0.613 41 A CB -0.739 18.175 19.000 -0.143 0.000 0.829 41 A HN 0.350 nan 8.150 nan 0.000 0.442 42 L N -0.911 120.221 121.223 -0.153 0.000 2.275 42 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 42 L C 2.688 179.488 176.870 -0.117 0.000 1.119 42 L CA 0.836 55.614 54.840 -0.103 0.000 0.790 42 L CB -0.326 41.746 42.059 0.022 0.000 0.919 42 L HN 0.462 nan 8.230 nan 0.000 0.443 43 A N -0.607 122.165 122.820 -0.080 0.000 2.238 43 A HA 0.315 4.635 4.320 -0.000 0.000 0.210 43 A C 1.630 179.191 177.584 -0.039 0.000 1.179 43 A CA 0.623 52.650 52.037 -0.016 0.000 0.827 43 A CB -0.195 18.878 19.000 0.122 0.000 0.856 43 A HN 0.453 nan 8.150 nan 0.000 0.488 44 G N -0.644 108.044 108.800 -0.186 0.000 2.225 44 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 44 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 44 G C -0.135 174.866 174.900 0.169 0.000 1.060 44 G CA 0.438 45.413 45.100 -0.209 0.000 0.833 44 G HN 0.454 nan 8.290 nan 0.000 0.498 45 L N -0.907 120.515 121.223 0.331 0.000 2.331 45 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 45 L C 0.525 177.868 176.870 0.789 0.000 1.022 45 L CA -0.906 54.197 54.840 0.439 0.000 0.812 45 L CB 1.821 44.023 42.059 0.238 0.000 1.257 45 L HN 0.073 nan 8.230 nan 0.000 0.435 46 K N 1.866 122.497 120.400 0.387 0.000 2.444 46 K HA 0.506 4.826 4.320 -0.000 0.000 0.252 46 K C -2.631 173.806 176.600 -0.272 0.000 0.993 46 K CA -1.981 54.269 56.287 -0.062 0.000 0.847 46 K CB 1.911 34.225 32.500 -0.309 0.000 1.340 46 K HN 0.191 nan 8.250 nan 0.000 0.446 47 P HA -0.086 nan 4.420 nan 0.000 0.261 47 P C 0.492 177.655 177.300 -0.229 0.000 1.173 47 P CA 1.273 64.052 63.100 -0.535 0.000 0.760 47 P CB 0.339 31.686 31.700 -0.588 0.000 0.783 48 G N 1.758 110.478 108.800 -0.134 0.000 2.213 48 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 48 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 48 G C 0.083 174.934 174.900 -0.083 0.000 0.991 48 G CA -0.258 44.788 45.100 -0.090 0.000 0.629 48 G HN 0.493 nan 8.290 nan 0.000 0.517 49 D N 0.529 120.875 120.400 -0.090 0.000 2.358 49 D HA 0.594 5.234 4.640 -0.000 0.000 0.244 49 D C 0.457 176.588 176.300 -0.280 0.000 1.163 49 D CA 0.208 54.181 54.000 -0.046 0.000 0.945 49 D CB 0.528 41.331 40.800 0.006 0.000 1.152 49 D HN 0.450 nan 8.370 nan 0.000 0.451 50 H N -1.371 117.662 119.070 -0.062 0.000 2.710 50 H HA 0.231 4.787 4.556 -0.000 0.000 0.361 50 H C 0.250 175.543 175.328 -0.059 0.000 1.175 50 H CA -0.756 55.244 56.048 -0.080 0.000 1.206 50 H CB 0.812 30.606 29.762 0.054 0.000 1.750 50 H HN 0.483 nan 8.280 nan 0.000 0.553 51 W N 0.752 122.196 121.300 0.239 0.000 2.374 51 W HA -0.112 4.548 4.660 -0.000 0.000 0.288 51 W C 2.212 178.831 176.519 0.166 0.000 1.218 51 W CA 1.170 58.621 57.345 0.177 0.000 1.245 51 W CB -0.103 29.471 29.460 0.191 0.000 1.126 51 W HN 0.718 nan 8.180 nan 0.000 0.545 52 A N 0.155 123.204 122.820 0.383 0.000 2.131 52 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 52 A C 1.375 179.074 177.584 0.192 0.000 1.158 52 A CA 1.864 54.055 52.037 0.256 0.000 0.665 52 A CB -0.602 18.519 19.000 0.202 0.000 0.795 52 A HN 0.174 nan 8.150 nan 0.000 0.460 53 D N 0.256 120.767 120.400 0.186 0.000 2.349 53 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 53 D C 0.183 176.558 176.300 0.126 0.000 1.029 53 D CA 0.254 54.335 54.000 0.135 0.000 0.879 53 D CB -0.050 40.823 40.800 0.122 0.000 0.906 53 D HN 0.242 nan 8.370 nan 0.000 0.528 54 S N 0.588 116.385 115.700 0.161 0.000 2.549 54 S HA 0.227 4.697 4.470 -0.000 0.000 0.286 54 S C 0.879 175.531 174.600 0.088 0.000 1.314 54 S CA -0.103 58.183 58.200 0.144 0.000 1.062 54 S CB 0.990 64.313 63.200 0.206 0.000 0.865 54 S HN 0.328 nan 8.310 nan 0.000 0.498 55 T N -1.261 113.322 114.554 0.049 0.000 2.807 55 T HA 0.707 5.057 4.350 -0.000 0.000 0.277 55 T C -0.164 174.529 174.700 -0.013 0.000 1.006 55 T CA -0.824 61.289 62.100 0.021 0.000 1.006 55 T CB 1.386 70.264 68.868 0.018 0.000 1.274 55 T HN 0.487 nan 8.240 nan 0.000 0.569 56 T N -0.406 114.135 114.554 -0.021 0.000 3.466 56 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 56 T C -2.525 172.154 174.700 -0.035 0.000 1.640 56 T CA -1.156 60.920 62.100 -0.039 0.000 1.631 56 T CB -0.141 68.705 68.868 -0.037 0.000 0.928 56 T HN 0.588 nan 8.240 nan 0.000 0.688 57 P HA 0.408 nan 4.420 nan 0.000 0.274 57 P C -0.538 176.742 177.300 -0.033 0.000 1.256 57 P CA -0.700 62.371 63.100 -0.048 0.000 0.795 57 P CB 1.077 32.723 31.700 -0.089 0.000 1.038 58 R N 0.670 121.163 120.500 -0.013 0.000 2.294 58 R HA 0.621 4.961 4.340 -0.000 0.000 0.319 58 R C -0.674 175.638 176.300 0.019 0.000 0.984 58 R CA -0.690 55.418 56.100 0.012 0.000 0.861 58 R CB 0.622 30.929 30.300 0.011 0.000 1.104 58 R HN 0.356 nan 8.270 nan 0.000 0.451 59 L N 1.064 122.318 121.223 0.053 0.000 2.422 59 L HA 0.497 4.837 4.340 -0.000 0.000 0.264 59 L C 0.462 177.414 176.870 0.136 0.000 0.984 59 L CA -0.408 54.467 54.840 0.059 0.000 0.819 59 L CB 2.211 44.274 42.059 0.006 0.000 1.330 59 L HN 0.724 nan 8.230 nan 0.000 0.410 60 G N 0.797 109.662 108.800 0.109 0.000 2.580 60 G HA2 0.450 4.410 3.960 -0.000 0.000 0.278 60 G HA3 0.450 4.410 3.960 -0.000 0.000 0.278 60 G C 0.923 175.877 174.900 0.091 0.000 1.212 60 G CA -0.478 44.712 45.100 0.149 0.000 0.939 60 G HN 0.419 nan 8.290 nan 0.000 0.513 61 V N -0.071 119.890 119.914 0.079 0.000 2.332 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 61 V C 2.911 178.912 176.094 -0.155 0.000 1.055 61 V CA 2.361 64.613 62.300 -0.080 0.000 1.038 61 V CB -0.660 31.123 31.823 -0.066 0.000 0.651 61 V HN 0.696 nan 8.190 nan 0.000 0.450 62 Q N 0.363 120.113 119.800 -0.082 0.000 2.096 62 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 62 Q C 2.175 178.142 176.000 -0.056 0.000 0.982 62 Q CA 1.661 57.411 55.803 -0.089 0.000 0.850 62 Q CB -0.252 28.464 28.738 -0.036 0.000 0.901 62 Q HN 0.377 nan 8.270 nan 0.000 0.422 63 K N 0.031 120.430 120.400 -0.002 0.000 2.148 63 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 63 K C 2.068 178.718 176.600 0.083 0.000 1.050 63 K CA 0.934 57.258 56.287 0.062 0.000 0.942 63 K CB -0.327 32.224 32.500 0.084 0.000 0.724 63 K HN 0.365 nan 8.250 nan 0.000 0.446 64 I N 0.661 121.224 120.570 -0.011 0.000 2.179 64 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 64 I C 2.365 178.455 176.117 -0.044 0.000 1.088 64 I CA 1.239 62.525 61.300 -0.023 0.000 1.357 64 I CB -0.232 37.700 38.000 -0.113 0.000 1.051 64 I HN 0.096 nan 8.210 nan 0.000 0.409 65 M N 0.009 119.441 119.600 -0.280 0.000 2.117 65 M HA -0.223 4.257 4.480 -0.000 0.000 0.262 65 M C 1.747 178.045 176.300 -0.003 0.000 1.065 65 M CA 1.627 56.746 55.300 -0.302 0.000 1.114 65 M CB -0.548 31.772 32.600 -0.467 0.000 1.361 65 M HN 0.172 nan 8.290 nan 0.000 0.408 66 D N -0.358 120.060 120.400 0.030 0.000 2.144 66 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 66 D C 1.666 178.031 176.300 0.109 0.000 0.984 66 D CA 0.955 54.989 54.000 0.056 0.000 0.834 66 D CB -0.404 40.431 40.800 0.060 0.000 0.955 66 D HN 0.530 nan 8.370 nan 0.000 0.465 67 W N 1.547 122.878 121.300 0.052 0.000 2.358 67 W HA -0.178 4.482 4.660 -0.000 0.000 0.303 67 W C 2.315 178.991 176.519 0.262 0.000 1.208 67 W CA 1.518 58.976 57.345 0.188 0.000 1.274 67 W CB -0.331 29.289 29.460 0.267 0.000 1.138 67 W HN -0.051 nan 8.180 nan 0.000 0.515 68 S N 0.314 116.305 115.700 0.484 0.000 2.359 68 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 68 S C 2.044 176.820 174.600 0.294 0.000 1.035 68 S CA 2.166 60.645 58.200 0.465 0.000 1.018 68 S CB -0.912 62.548 63.200 0.433 0.000 0.876 68 S HN 0.308 nan 8.310 nan 0.000 0.448 69 G N 0.168 109.062 108.800 0.157 0.000 2.408 69 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 69 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 69 G C 1.572 176.403 174.900 -0.114 0.000 1.150 69 G CA 0.836 45.960 45.100 0.040 0.000 0.776 69 G HN 0.672 nan 8.290 nan 0.000 0.542 70 A N -0.489 122.147 122.820 -0.306 0.000 1.935 70 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 70 A C 1.966 179.096 177.584 -0.757 0.000 1.178 70 A CA 1.091 52.729 52.037 -0.664 0.000 0.640 70 A CB -0.144 18.178 19.000 -1.130 0.000 0.825 70 A HN 0.373 nan 8.150 nan 0.000 0.447 71 Y N -4.466 115.661 120.300 -0.288 0.000 2.430 71 Y HA 0.189 4.739 4.550 -0.000 0.000 0.254 71 Y C 0.929 176.455 175.900 -0.624 0.000 1.088 71 Y CA -0.897 56.892 58.100 -0.518 0.000 1.267 71 Y CB -0.003 37.971 38.460 -0.809 0.000 1.204 71 Y HN 0.417 nan 8.280 nan 0.000 0.515 72 W N -0.249 121.074 121.300 0.038 0.000 2.818 72 W HA 0.597 5.257 4.660 -0.000 0.000 0.403 72 W C 1.082 177.629 176.519 0.047 0.000 0.991 72 W CA 0.200 57.592 57.345 0.078 0.000 1.925 72 W CB 0.279 29.831 29.460 0.153 0.000 1.166 72 W HN -0.065 nan 8.180 nan 0.000 0.605 73 A N 1.114 124.000 122.820 0.111 0.000 2.799 73 A HA -0.265 4.054 4.320 -0.000 0.000 0.287 73 A C 0.446 178.081 177.584 0.085 0.000 1.484 73 A CA 1.247 53.320 52.037 0.060 0.000 0.813 73 A CB -1.595 17.427 19.000 0.037 0.000 1.009 73 A HN 0.197 nan 8.150 nan 0.000 0.545 74 K N -0.318 120.165 120.400 0.139 0.000 2.753 74 K HA 0.333 4.652 4.320 -0.000 0.000 0.185 74 K C -3.116 173.527 176.600 0.071 0.000 1.071 74 K CA -1.485 54.856 56.287 0.089 0.000 0.999 74 K CB 2.047 34.678 32.500 0.219 0.000 1.244 74 K HN 0.382 nan 8.250 nan 0.000 0.594 75 P HA 0.181 nan 4.420 nan 0.000 0.275 75 P C -0.942 176.283 177.300 -0.125 0.000 1.228 75 P CA -0.133 62.970 63.100 0.004 0.000 0.786 75 P CB 0.562 32.246 31.700 -0.027 0.000 0.927 76 Y N 0.174 120.501 120.300 0.046 0.000 2.485 76 Y HA 0.566 5.116 4.550 -0.000 0.000 0.345 76 Y C 0.747 176.660 175.900 0.021 0.000 0.998 76 Y CA -0.876 57.264 58.100 0.066 0.000 1.059 76 Y CB 1.839 40.384 38.460 0.142 0.000 1.234 76 Y HN 0.434 nan 8.280 nan 0.000 0.461 77 A N 0.710 123.634 122.820 0.173 0.000 2.271 77 A HA 0.369 4.689 4.320 -0.000 0.000 0.288 77 A C 1.044 178.686 177.584 0.097 0.000 1.094 77 A CA -0.093 52.001 52.037 0.096 0.000 0.828 77 A CB 0.104 19.142 19.000 0.063 0.000 1.091 77 A HN 0.890 nan 8.150 nan 0.000 0.493 78 T N 1.128 115.713 114.554 0.052 0.000 2.803 78 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 78 T C 1.910 176.639 174.700 0.048 0.000 1.052 78 T CA 1.923 64.044 62.100 0.035 0.000 1.136 78 T CB -0.435 68.445 68.868 0.019 0.000 0.864 78 T HN 0.930 nan 8.240 nan 0.000 0.467 79 G N 0.719 109.553 108.800 0.057 0.000 2.501 79 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 79 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 79 G C 1.642 176.592 174.900 0.084 0.000 1.114 79 G CA 0.848 45.983 45.100 0.058 0.000 0.757 79 G HN 0.512 nan 8.290 nan 0.000 0.559 80 S N -0.719 115.064 115.700 0.139 0.000 2.558 80 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 80 S C 2.054 176.788 174.600 0.223 0.000 0.975 80 S CA -0.040 58.282 58.200 0.203 0.000 0.912 80 S CB 0.188 63.622 63.200 0.390 0.000 0.776 80 S HN 0.482 nan 8.310 nan 0.000 0.526 81 R N 1.967 122.541 120.500 0.124 0.000 2.096 81 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 81 R C 2.186 178.537 176.300 0.085 0.000 1.127 81 R CA 1.491 57.631 56.100 0.067 0.000 0.968 81 R CB -0.135 30.158 30.300 -0.011 0.000 0.861 81 R HN 0.467 nan 8.270 nan 0.000 0.440 82 E N -0.055 120.178 120.200 0.056 0.000 2.150 82 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 82 E C 0.899 177.502 176.600 0.005 0.000 0.985 82 E CA 1.460 57.876 56.400 0.027 0.000 0.814 82 E CB 0.076 29.785 29.700 0.015 0.000 0.752 82 E HN 0.354 nan 8.360 nan 0.000 0.466 83 D N -0.150 120.253 120.400 0.005 0.000 2.117 83 D HA -0.132 4.507 4.640 -0.000 0.000 0.198 83 D C 1.598 177.787 176.300 -0.184 0.000 0.982 83 D CA 0.786 54.730 54.000 -0.095 0.000 0.828 83 D CB -0.391 40.333 40.800 -0.127 0.000 0.967 83 D HN 0.209 nan 8.370 nan 0.000 0.464 84 F N 0.996 120.802 119.950 -0.240 0.000 2.120 84 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 84 F C 2.573 178.175 175.800 -0.331 0.000 1.095 84 F CA 1.215 59.018 58.000 -0.329 0.000 1.249 84 F CB -0.223 38.583 39.000 -0.324 0.000 0.995 84 F HN -0.121 nan 8.300 nan 0.000 0.480 85 R N 0.552 121.027 120.500 -0.041 0.000 2.062 85 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 85 R C 1.823 178.071 176.300 -0.087 0.000 1.128 85 R CA 1.447 57.505 56.100 -0.070 0.000 0.960 85 R CB -0.054 30.255 30.300 0.015 0.000 0.855 85 R HN 0.175 nan 8.270 nan 0.000 0.432 86 K N -0.677 119.672 120.400 -0.085 0.000 2.352 86 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 86 K C 1.208 177.731 176.600 -0.128 0.000 1.038 86 K CA 0.438 56.678 56.287 -0.079 0.000 1.023 86 K CB 0.619 33.091 32.500 -0.048 0.000 0.840 86 K HN 0.066 nan 8.250 nan 0.000 0.519 87 K N -0.349 119.933 120.400 -0.197 0.000 2.402 87 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 87 K C 0.786 177.163 176.600 -0.373 0.000 1.056 87 K CA 0.338 56.482 56.287 -0.237 0.000 1.069 87 K CB 1.288 33.658 32.500 -0.216 0.000 0.888 87 K HN -0.067 nan 8.250 nan 0.000 0.546 88 T N 0.491 114.748 114.554 -0.496 0.000 3.321 88 T HA 0.165 4.515 4.350 -0.000 0.000 0.251 88 T C 1.610 175.754 174.700 -0.926 0.000 0.999 88 T CA -0.071 61.532 62.100 -0.828 0.000 1.186 88 T CB 0.094 68.379 68.868 -0.971 0.000 1.163 88 T HN -0.074 nan 8.240 nan 0.000 0.399 89 L N 1.420 122.234 121.223 -0.682 0.000 2.093 89 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 89 L C 2.764 179.552 176.870 -0.137 0.000 1.085 89 L CA 1.195 55.740 54.840 -0.492 0.000 0.755 89 L CB -0.408 41.260 42.059 -0.652 0.000 0.904 89 L HN 0.175 nan 8.230 nan 0.000 0.435 90 R N 0.243 120.675 120.500 -0.114 0.000 2.083 90 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 90 R C 2.265 178.599 176.300 0.057 0.000 1.137 90 R CA 1.839 57.949 56.100 0.017 0.000 0.951 90 R CB -0.061 30.231 30.300 -0.012 0.000 0.851 90 R HN 0.298 nan 8.270 nan 0.000 0.434 91 Q N -0.646 119.150 119.800 -0.006 0.000 2.119 91 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 91 Q C 1.701 177.883 176.000 0.304 0.000 0.972 91 Q CA 1.606 57.472 55.803 0.105 0.000 0.847 91 Q CB -0.288 28.477 28.738 0.045 0.000 0.903 91 Q HN 0.415 nan 8.270 nan 0.000 0.433 92 W N -0.332 120.984 121.300 0.026 0.000 2.358 92 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 92 W C 2.043 178.710 176.519 0.247 0.000 1.208 92 W CA 0.378 57.812 57.345 0.148 0.000 1.274 92 W CB -1.042 28.484 29.460 0.110 0.000 1.138 92 W HN -0.029 nan 8.180 nan 0.000 0.515 93 V N 0.570 120.733 119.914 0.414 0.000 2.307 93 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 93 V C 1.848 178.087 176.094 0.242 0.000 1.045 93 V CA 2.230 64.716 62.300 0.310 0.000 1.024 93 V CB -0.874 31.113 31.823 0.273 0.000 0.651 93 V HN -0.045 nan 8.190 nan 0.000 0.449 94 D N 0.154 120.683 120.400 0.214 0.000 2.263 94 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 94 D C 1.660 178.070 176.300 0.183 0.000 0.971 94 D CA 0.933 55.032 54.000 0.166 0.000 0.867 94 D CB -0.229 40.651 40.800 0.133 0.000 0.929 94 D HN 0.470 nan 8.370 nan 0.000 0.492 95 N N -0.911 117.948 118.700 0.265 0.000 2.184 95 N HA 0.131 4.871 4.740 -0.000 0.000 0.206 95 N C 1.037 176.715 175.510 0.280 0.000 1.151 95 N CA 0.593 53.800 53.050 0.262 0.000 0.878 95 N CB 1.960 40.650 38.487 0.338 0.000 1.014 95 N HN 0.167 nan 8.380 nan 0.000 0.512 96 G N 1.138 110.127 108.800 0.316 0.000 2.159 96 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.227 96 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.227 96 G C 0.407 175.604 174.900 0.494 0.000 0.986 96 G CA 0.002 45.277 45.100 0.293 0.000 0.651 96 G HN 0.366 nan 8.290 nan 0.000 0.523 97 F N 1.452 121.639 119.950 0.395 0.000 2.335 97 F HA 0.648 5.175 4.527 -0.000 0.000 0.296 97 F C 1.419 177.280 175.800 0.101 0.000 1.091 97 F CA 1.690 59.834 58.000 0.240 0.000 1.399 97 F CB 0.192 39.225 39.000 0.056 0.000 1.067 97 F HN 0.515 nan 8.300 nan 0.000 0.520 98 A N -0.384 122.609 122.820 0.288 0.000 2.486 98 A HA 0.735 5.055 4.320 -0.000 0.000 0.289 98 A C -1.535 176.182 177.584 0.221 0.000 1.176 98 A CA -0.553 51.609 52.037 0.208 0.000 0.757 98 A CB 1.352 20.590 19.000 0.397 0.000 1.337 98 A HN -0.124 nan 8.150 nan 0.000 0.423 99 V N 0.734 120.757 119.914 0.181 0.000 2.588 99 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 99 V C -0.866 175.274 176.094 0.077 0.000 1.042 99 V CA -0.457 61.912 62.300 0.115 0.000 0.877 99 V CB 1.419 33.277 31.823 0.059 0.000 0.996 99 V HN 0.844 nan 8.190 nan 0.000 0.425 100 L N 5.088 126.310 121.223 -0.002 0.000 2.292 100 L HA 0.597 4.936 4.340 -0.000 0.000 0.284 100 L C 0.532 177.282 176.870 -0.199 0.000 1.065 100 L CA 0.392 55.098 54.840 -0.224 0.000 0.806 100 L CB 0.528 42.493 42.059 -0.156 0.000 1.175 100 L HN 0.834 nan 8.230 nan 0.000 0.431 101 N N 3.754 122.283 118.700 -0.284 0.000 2.708 101 N HA -0.127 4.613 4.740 -0.000 0.000 0.255 101 N C -1.943 173.514 175.510 -0.088 0.000 1.046 101 N CA 0.821 53.771 53.050 -0.167 0.000 0.715 101 N CB -0.434 37.973 38.487 -0.134 0.000 0.895 101 N HN 0.631 nan 8.380 nan 0.000 0.545 102 P HA -0.062 nan 4.420 nan 0.000 0.225 102 P C 0.433 177.719 177.300 -0.024 0.000 1.148 102 P CA 0.872 63.953 63.100 -0.031 0.000 0.779 102 P CB 0.204 31.894 31.700 -0.017 0.000 0.780 103 D N -0.279 120.103 120.400 -0.030 0.000 2.363 103 D HA -0.033 4.607 4.640 -0.000 0.000 0.220 103 D C 0.379 176.667 176.300 -0.021 0.000 0.994 103 D CA 0.272 54.260 54.000 -0.020 0.000 0.890 103 D CB -0.558 40.230 40.800 -0.019 0.000 0.906 103 D HN 0.074 nan 8.370 nan 0.000 0.530 104 N N 0.812 119.495 118.700 -0.028 0.000 2.725 104 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 104 N C -0.249 175.248 175.510 -0.021 0.000 1.031 104 N CA 0.369 53.404 53.050 -0.025 0.000 0.720 104 N CB -1.431 37.046 38.487 -0.016 0.000 0.930 104 N HN 0.370 nan 8.380 nan 0.000 0.543 105 L N 0.445 121.652 121.223 -0.026 0.000 2.467 105 L HA 0.110 4.450 4.340 -0.000 0.000 0.270 105 L C 1.532 178.390 176.870 -0.020 0.000 1.205 105 L CA 0.028 54.855 54.840 -0.021 0.000 0.828 105 L CB 0.383 42.429 42.059 -0.022 0.000 1.101 105 L HN 0.198 nan 8.230 nan 0.000 0.479 106 N N 4.287 122.978 118.700 -0.014 0.000 2.807 106 N HA 0.288 5.028 4.740 -0.000 0.000 0.259 106 N C -0.982 174.520 175.510 -0.013 0.000 1.149 106 N CA -0.238 52.805 53.050 -0.012 0.000 1.042 106 N CB 0.170 38.652 38.487 -0.008 0.000 1.367 106 N HN 0.504 nan 8.380 nan 0.000 0.516 107 I N -1.130 119.430 120.570 -0.017 0.000 2.994 107 I HA 0.616 4.786 4.170 -0.000 0.000 0.306 107 I C -0.331 175.776 176.117 -0.017 0.000 1.195 107 I CA -1.300 59.990 61.300 -0.016 0.000 1.001 107 I CB 1.727 39.715 38.000 -0.020 0.000 1.244 107 I HN 0.073 nan 8.210 nan 0.000 0.437 108 A N 2.299 125.113 122.820 -0.011 0.000 2.483 108 A HA 0.315 4.635 4.320 -0.000 0.000 0.238 108 A C 1.440 179.017 177.584 -0.012 0.000 1.070 108 A CA 0.450 52.483 52.037 -0.007 0.000 0.770 108 A CB 0.018 19.018 19.000 -0.001 0.000 1.008 108 A HN 1.002 nan 8.150 nan 0.000 0.497 109 T N -0.265 114.284 114.554 -0.007 0.000 2.849 109 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 109 T C 0.957 175.663 174.700 0.010 0.000 1.066 109 T CA 1.588 63.684 62.100 -0.007 0.000 1.130 109 T CB -0.490 68.382 68.868 0.008 0.000 0.864 109 T HN 0.842 nan 8.240 nan 0.000 0.481 110 N N 0.998 119.708 118.700 0.016 0.000 2.270 110 N HA 0.120 4.860 4.740 -0.000 0.000 0.198 110 N C 0.360 175.883 175.510 0.023 0.000 1.117 110 N CA -0.046 53.021 53.050 0.029 0.000 0.845 110 N CB -0.126 38.375 38.487 0.024 0.000 0.980 110 N HN 0.400 nan 8.380 nan 0.000 0.486 111 S N 0.277 115.982 115.700 0.010 0.000 2.560 111 S HA 0.001 4.471 4.470 -0.000 0.000 0.284 111 S C 1.045 175.654 174.600 0.015 0.000 1.327 111 S CA -0.302 57.902 58.200 0.007 0.000 1.055 111 S CB 0.606 63.804 63.200 -0.005 0.000 0.868 111 S HN 0.207 nan 8.310 nan 0.000 0.506 112 Q N 3.225 123.035 119.800 0.017 0.000 2.515 112 Q HA 0.099 4.439 4.340 -0.000 0.000 0.212 112 Q C 1.252 177.263 176.000 0.019 0.000 0.970 112 Q CA 0.645 56.462 55.803 0.024 0.000 0.941 112 Q CB -0.157 28.591 28.738 0.017 0.000 0.998 112 Q HN 0.727 nan 8.270 nan 0.000 0.518 113 L N 0.220 121.447 121.223 0.007 0.000 2.592 113 L HA 0.073 4.413 4.340 -0.000 0.000 0.227 113 L C 0.472 177.332 176.870 -0.017 0.000 1.127 113 L CA -0.183 54.657 54.840 -0.001 0.000 0.884 113 L CB 0.019 42.075 42.059 -0.005 0.000 1.065 113 L HN 0.034 nan 8.230 nan 0.000 0.457 114 N N 1.605 120.288 118.700 -0.028 0.000 2.513 114 N HA 0.123 4.863 4.740 -0.000 0.000 0.268 114 N C -0.204 175.254 175.510 -0.087 0.000 1.180 114 N CA 0.479 53.468 53.050 -0.101 0.000 0.948 114 N CB 1.036 39.428 38.487 -0.157 0.000 1.083 114 N HN 0.244 nan 8.380 nan 0.000 0.455 115 E N 0.932 121.042 120.200 -0.150 0.000 2.281 115 E HA 0.453 4.803 4.350 -0.000 0.000 0.262 115 E C -1.055 175.427 176.600 -0.198 0.000 0.933 115 E CA -0.602 55.769 56.400 -0.048 0.000 0.809 115 E CB 1.439 31.136 29.700 -0.006 0.000 1.242 115 E HN 0.404 nan 8.360 nan 0.000 0.418 116 Y N -0.482 119.824 120.300 0.010 0.000 2.576 116 Y HA 0.531 5.081 4.550 -0.000 0.000 0.346 116 Y C -0.192 175.715 175.900 0.012 0.000 1.018 116 Y CA -0.811 57.304 58.100 0.025 0.000 1.050 116 Y CB 1.708 40.197 38.460 0.048 0.000 1.280 116 Y HN 0.699 nan 8.280 nan 0.000 0.474 117 C N -0.109 119.297 119.300 0.178 0.000 3.288 117 C HA 0.764 5.224 4.460 -0.000 0.000 0.318 117 C C -1.072 173.942 174.990 0.039 0.000 1.356 117 C CA -1.476 57.587 59.018 0.075 0.000 1.359 117 C CB 0.306 28.061 27.740 0.025 0.000 1.688 117 C HN 0.848 nan 8.230 nan 0.000 0.467 118 L N 3.040 124.225 121.223 -0.063 0.000 2.439 118 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 118 L C 1.280 178.070 176.870 -0.134 0.000 1.179 118 L CA 0.343 55.056 54.840 -0.212 0.000 0.828 118 L CB 0.806 42.655 42.059 -0.350 0.000 1.106 118 L HN 0.998 nan 8.230 nan 0.000 0.467 119 S N -0.004 115.612 115.700 -0.141 0.000 2.593 119 S HA 0.049 4.519 4.470 -0.000 0.000 0.269 119 S C 0.580 175.159 174.600 -0.036 0.000 1.334 119 S CA -0.782 57.401 58.200 -0.029 0.000 1.015 119 S CB 1.040 64.282 63.200 0.071 0.000 0.912 119 S HN 0.588 nan 8.310 nan 0.000 0.541 120 D N 1.305 121.712 120.400 0.012 0.000 2.117 120 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 120 D C 1.744 178.074 176.300 0.050 0.000 0.987 120 D CA 1.534 55.546 54.000 0.020 0.000 0.829 120 D CB -0.282 40.536 40.800 0.030 0.000 0.961 120 D HN 0.743 nan 8.370 nan 0.000 0.460 121 E N 0.562 120.828 120.200 0.110 0.000 2.106 121 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 121 E C 2.025 178.769 176.600 0.241 0.000 0.984 121 E CA 0.979 57.501 56.400 0.203 0.000 0.806 121 E CB -0.204 29.661 29.700 0.275 0.000 0.750 121 E HN 0.217 nan 8.360 nan 0.000 0.458 122 A N 0.988 123.883 122.820 0.126 0.000 1.877 122 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 122 A C 2.369 179.850 177.584 -0.171 0.000 1.186 122 A CA 1.783 53.666 52.037 -0.257 0.000 0.620 122 A CB -0.862 17.668 19.000 -0.785 0.000 0.822 122 A HN 0.291 nan 8.150 nan 0.000 0.443 123 A N -1.057 121.681 122.820 -0.136 0.000 1.933 123 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 123 A C 2.159 179.767 177.584 0.040 0.000 1.175 123 A CA 1.750 53.746 52.037 -0.068 0.000 0.628 123 A CB -0.549 18.421 19.000 -0.050 0.000 0.814 123 A HN 0.650 nan 8.150 nan 0.000 0.444 124 Q N -0.852 118.986 119.800 0.064 0.000 2.084 124 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 124 Q C 2.324 178.407 176.000 0.139 0.000 0.978 124 Q CA 1.481 57.342 55.803 0.095 0.000 0.844 124 Q CB -0.283 28.506 28.738 0.085 0.000 0.898 124 Q HN 0.676 nan 8.270 nan 0.000 0.426 125 A N 0.416 123.336 122.820 0.165 0.000 1.872 125 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 125 A C 1.948 179.790 177.584 0.430 0.000 1.187 125 A CA 0.953 53.135 52.037 0.241 0.000 0.614 125 A CB -0.591 18.508 19.000 0.166 0.000 0.826 125 A HN 0.391 nan 8.150 nan 0.000 0.442 126 I N -0.536 120.231 120.570 0.330 0.000 2.151 126 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 126 I C 2.685 178.938 176.117 0.226 0.000 1.080 126 I CA 1.571 62.980 61.300 0.183 0.000 1.339 126 I CB -0.304 37.694 38.000 -0.003 0.000 1.039 126 I HN 0.281 nan 8.210 nan 0.000 0.409 127 R N -0.112 120.530 120.500 0.236 0.000 2.193 127 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 127 R C 2.074 178.544 176.300 0.285 0.000 1.110 127 R CA 1.230 57.489 56.100 0.265 0.000 0.988 127 R CB -0.229 30.185 30.300 0.190 0.000 0.871 127 R HN 0.258 nan 8.270 nan 0.000 0.458 128 S N -0.470 115.408 115.700 0.296 0.000 2.575 128 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 128 S C -0.164 174.618 174.600 0.304 0.000 0.966 128 S CA -0.367 58.013 58.200 0.301 0.000 0.911 128 S CB -0.044 63.334 63.200 0.297 0.000 0.780 128 S HN 0.232 nan 8.310 nan 0.000 0.514 129 Y N 2.236 122.570 120.300 0.057 0.000 2.717 129 Y HA 0.297 4.847 4.550 -0.000 0.000 0.330 129 Y C 1.344 177.216 175.900 -0.047 0.000 1.217 129 Y CA 1.032 58.914 58.100 -0.363 0.000 1.506 129 Y CB 0.049 38.062 38.460 -0.744 0.000 1.268 129 Y HN 0.272 nan 8.280 nan 0.000 0.561 130 G N 2.850 111.313 108.800 -0.562 0.000 2.175 130 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 130 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 130 G C 0.159 175.080 174.900 0.035 0.000 0.982 130 G CA 0.339 45.336 45.100 -0.173 0.000 0.641 130 G HN 1.117 nan 8.290 nan 0.000 0.527 131 T N -2.388 112.204 114.554 0.064 0.000 2.927 131 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 131 T C 1.046 175.823 174.700 0.129 0.000 1.040 131 T CA 0.608 62.775 62.100 0.112 0.000 1.010 131 T CB 1.796 70.740 68.868 0.126 0.000 1.177 131 T HN 0.237 nan 8.240 nan 0.000 0.546 132 D N -0.130 120.333 120.400 0.106 0.000 2.371 132 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 132 D C 1.641 177.994 176.300 0.089 0.000 0.986 132 D CA 0.780 54.839 54.000 0.098 0.000 0.899 132 D CB -0.491 40.348 40.800 0.065 0.000 0.902 132 D HN 0.653 nan 8.370 nan 0.000 0.530 133 A N -0.853 122.028 122.820 0.102 0.000 2.238 133 A HA 0.178 4.498 4.320 -0.000 0.000 0.210 133 A C 1.576 179.214 177.584 0.091 0.000 1.179 133 A CA -0.209 51.876 52.037 0.080 0.000 0.827 133 A CB -0.856 18.192 19.000 0.080 0.000 0.856 133 A HN 0.212 nan 8.150 nan 0.000 0.488 134 F N 1.363 121.308 119.950 -0.007 0.000 2.075 134 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 134 F C 2.104 177.862 175.800 -0.069 0.000 1.113 134 F CA 2.103 60.083 58.000 -0.033 0.000 1.218 134 F CB -0.045 38.908 39.000 -0.077 0.000 0.984 134 F HN 0.223 nan 8.300 nan 0.000 0.472 135 E N 0.250 120.300 120.200 -0.250 0.000 2.118 135 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 135 E C 2.473 178.876 176.600 -0.327 0.000 0.992 135 E CA 1.593 57.775 56.400 -0.364 0.000 0.804 135 E CB -0.728 28.891 29.700 -0.136 0.000 0.741 135 E HN 0.560 nan 8.360 nan 0.000 0.458 136 S N 0.362 115.944 115.700 -0.197 0.000 2.414 136 S HA 0.076 4.546 4.470 -0.000 0.000 0.227 136 S C 2.214 176.720 174.600 -0.157 0.000 1.022 136 S CA 0.826 58.940 58.200 -0.144 0.000 0.958 136 S CB 0.017 63.172 63.200 -0.074 0.000 0.797 136 S HN 0.221 nan 8.310 nan 0.000 0.493 137 A N 1.722 124.435 122.820 -0.178 0.000 1.930 137 A HA 0.125 4.444 4.320 -0.000 0.000 0.217 137 A C 2.188 179.633 177.584 -0.233 0.000 1.175 137 A CA 1.422 53.374 52.037 -0.141 0.000 0.627 137 A CB -0.813 18.150 19.000 -0.062 0.000 0.815 137 A HN 0.519 nan 8.150 nan 0.000 0.443 138 L N -0.191 120.722 121.223 -0.517 0.000 2.056 138 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 138 L C 2.380 179.094 176.870 -0.261 0.000 1.078 138 L CA 1.705 56.203 54.840 -0.572 0.000 0.749 138 L CB -0.552 40.911 42.059 -0.992 0.000 0.901 138 L HN 0.142 nan 8.230 nan 0.000 0.433 139 V N 0.124 119.895 119.914 -0.239 0.000 2.282 139 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 139 V C 2.316 178.350 176.094 -0.101 0.000 1.057 139 V CA 2.160 64.368 62.300 -0.152 0.000 1.032 139 V CB -0.769 30.977 31.823 -0.128 0.000 0.645 139 V HN 0.495 nan 8.190 nan 0.000 0.447 140 D N -0.780 119.576 120.400 -0.073 0.000 2.097 140 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 140 D C 1.875 178.176 176.300 0.001 0.000 0.989 140 D CA 1.459 55.440 54.000 -0.032 0.000 0.827 140 D CB -0.359 40.437 40.800 -0.008 0.000 0.966 140 D HN 0.497 nan 8.370 nan 0.000 0.456 141 F N 1.405 121.308 119.950 -0.078 0.000 2.102 141 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 141 F C 2.070 177.857 175.800 -0.022 0.000 1.105 141 F CA 1.172 59.161 58.000 -0.017 0.000 1.239 141 F CB -0.379 38.648 39.000 0.045 0.000 0.991 141 F HN -0.116 nan 8.300 nan 0.000 0.474 142 L N 0.284 121.367 121.223 -0.234 0.000 2.201 142 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 142 L C 2.670 179.368 176.870 -0.287 0.000 1.105 142 L CA 1.267 55.915 54.840 -0.320 0.000 0.775 142 L CB -0.932 41.045 42.059 -0.137 0.000 0.913 142 L HN 0.377 nan 8.230 nan 0.000 0.440 143 S N -0.922 114.653 115.700 -0.208 0.000 2.447 143 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 143 S C 1.768 176.268 174.600 -0.166 0.000 1.006 143 S CA 0.596 58.705 58.200 -0.151 0.000 0.957 143 S CB -0.041 63.097 63.200 -0.102 0.000 0.773 143 S HN 0.313 nan 8.310 nan 0.000 0.507 144 K N 0.940 121.198 120.400 -0.237 0.000 2.358 144 K HA 0.482 4.802 4.320 -0.000 0.000 0.200 144 K C 0.828 177.268 176.600 -0.268 0.000 1.030 144 K CA 0.431 56.597 56.287 -0.203 0.000 1.097 144 K CB 0.634 33.047 32.500 -0.145 0.000 0.862 144 K HN 0.489 nan 8.250 nan 0.000 0.534 145 A N 1.510 124.065 122.820 -0.442 0.000 2.257 145 A HA 0.384 4.704 4.320 -0.000 0.000 0.290 145 A C 0.429 177.910 177.584 -0.173 0.000 1.201 145 A CA -0.307 51.496 52.037 -0.389 0.000 0.863 145 A CB 0.212 18.796 19.000 -0.694 0.000 1.256 145 A HN 0.218 nan 8.150 nan 0.000 0.506 146 S N -0.551 115.105 115.700 -0.074 0.000 2.584 146 S HA 0.085 4.554 4.470 -0.000 0.000 0.270 146 S C 0.108 174.683 174.600 -0.043 0.000 1.346 146 S CA 0.195 58.380 58.200 -0.026 0.000 1.018 146 S CB 0.454 63.674 63.200 0.034 0.000 0.899 146 S HN 0.537 nan 8.310 nan 0.000 0.542 147 D N 1.572 121.955 120.400 -0.029 0.000 2.218 147 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 147 D C 1.784 178.071 176.300 -0.022 0.000 0.976 147 D CA 1.424 55.405 54.000 -0.031 0.000 0.853 147 D CB -0.727 40.060 40.800 -0.021 0.000 0.939 147 D HN 0.675 nan 8.370 nan 0.000 0.481 148 T N 0.458 115.010 114.554 -0.003 0.000 2.737 148 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 148 T C 2.067 176.764 174.700 -0.006 0.000 1.038 148 T CA 0.725 62.830 62.100 0.007 0.000 1.144 148 T CB -0.268 68.621 68.868 0.035 0.000 0.866 148 T HN -0.004 nan 8.240 nan 0.000 0.434 149 V N 1.333 121.240 119.914 -0.011 0.000 2.427 149 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 149 V C 2.559 178.609 176.094 -0.074 0.000 1.051 149 V CA 1.955 64.220 62.300 -0.059 0.000 1.048 149 V CB -0.441 31.342 31.823 -0.065 0.000 0.666 149 V HN 0.338 nan 8.190 nan 0.000 0.456 150 R N -0.144 120.313 120.500 -0.071 0.000 2.081 150 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 150 R C 2.301 178.562 176.300 -0.065 0.000 1.131 150 R CA 1.731 57.782 56.100 -0.081 0.000 0.960 150 R CB -0.607 29.638 30.300 -0.091 0.000 0.856 150 R HN 0.571 nan 8.270 nan 0.000 0.436 151 A N 0.999 123.790 122.820 -0.048 0.000 1.908 151 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 151 A C 2.181 179.743 177.584 -0.036 0.000 1.181 151 A CA 1.498 53.513 52.037 -0.037 0.000 0.627 151 A CB -0.451 18.535 19.000 -0.023 0.000 0.818 151 A HN 0.356 nan 8.150 nan 0.000 0.445 152 R N -0.747 119.732 120.500 -0.036 0.000 2.066 152 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 152 R C 2.524 178.794 176.300 -0.051 0.000 1.131 152 R CA 1.156 57.237 56.100 -0.032 0.000 0.955 152 R CB -0.461 29.827 30.300 -0.020 0.000 0.851 152 R HN 0.507 nan 8.270 nan 0.000 0.432 153 A N 1.302 124.076 122.820 -0.076 0.000 1.933 153 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 153 A C 1.870 179.405 177.584 -0.082 0.000 1.175 153 A CA 1.460 53.441 52.037 -0.093 0.000 0.628 153 A CB -0.299 18.629 19.000 -0.120 0.000 0.814 153 A HN 0.332 nan 8.150 nan 0.000 0.444 154 E N -0.416 119.741 120.200 -0.072 0.000 2.107 154 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 154 E C 2.317 178.888 176.600 -0.048 0.000 0.982 154 E CA 0.764 57.126 56.400 -0.063 0.000 0.809 154 E CB -0.247 29.418 29.700 -0.059 0.000 0.756 154 E HN 0.614 nan 8.360 nan 0.000 0.459 155 A N 1.330 124.127 122.820 -0.039 0.000 1.902 155 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 155 A C 2.173 179.740 177.584 -0.028 0.000 1.181 155 A CA 0.974 52.994 52.037 -0.028 0.000 0.623 155 A CB -0.564 18.425 19.000 -0.019 0.000 0.818 155 A HN 0.236 nan 8.150 nan 0.000 0.443 156 L N -0.100 121.102 121.223 -0.035 0.000 2.013 156 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 156 L C 2.424 179.269 176.870 -0.043 0.000 1.073 156 L CA 2.229 57.047 54.840 -0.037 0.000 0.753 156 L CB -0.520 41.509 42.059 -0.050 0.000 0.890 156 L HN 0.362 nan 8.230 nan 0.000 0.432 157 R N -0.838 119.630 120.500 -0.052 0.000 2.090 157 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 157 R C 2.228 178.504 176.300 -0.039 0.000 1.110 157 R CA 1.068 57.135 56.100 -0.055 0.000 0.973 157 R CB -0.541 29.719 30.300 -0.067 0.000 0.869 157 R HN 0.526 nan 8.270 nan 0.000 0.440 158 A N 0.736 123.536 122.820 -0.033 0.000 2.067 158 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 158 A C 2.070 179.644 177.584 -0.016 0.000 1.158 158 A CA 1.496 53.519 52.037 -0.023 0.000 0.661 158 A CB -0.275 18.712 19.000 -0.022 0.000 0.801 158 A HN 0.371 nan 8.150 nan 0.000 0.452 159 A N -1.348 121.462 122.820 -0.017 0.000 2.218 159 A HA 0.481 4.801 4.320 -0.000 0.000 0.209 159 A C 1.045 178.624 177.584 -0.008 0.000 1.168 159 A CA 0.058 52.089 52.037 -0.010 0.000 0.804 159 A CB -0.210 18.786 19.000 -0.008 0.000 0.834 159 A HN 0.517 nan 8.150 nan 0.000 0.482 160 M N 0.064 119.655 119.600 -0.015 0.000 2.613 160 M HA 0.509 4.989 4.480 -0.000 0.000 0.301 160 M C -0.111 176.186 176.300 -0.005 0.000 1.205 160 M CA -0.706 54.587 55.300 -0.013 0.000 0.950 160 M CB 1.416 33.998 32.600 -0.030 0.000 1.585 160 M HN 0.344 nan 8.290 nan 0.000 0.490 161 I N -1.978 118.595 120.570 0.006 0.000 2.607 161 I HA 0.636 4.806 4.170 -0.000 0.000 0.305 161 I C -0.396 175.733 176.117 0.021 0.000 0.995 161 I CA -0.586 60.724 61.300 0.016 0.000 1.148 161 I CB 1.862 39.880 38.000 0.029 0.000 1.323 161 I HN 0.519 nan 8.210 nan 0.000 0.461 162 S N 3.773 119.489 115.700 0.027 0.000 2.449 162 S HA 0.621 5.091 4.470 -0.000 0.000 0.310 162 S C -0.671 173.968 174.600 0.063 0.000 1.096 162 S CA -0.518 57.705 58.200 0.038 0.000 1.095 162 S CB 1.172 64.385 63.200 0.022 0.000 1.007 162 S HN 0.490 nan 8.310 nan 0.000 0.474 163 V N 4.713 124.691 119.914 0.106 0.000 2.427 163 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 163 V C -0.004 176.150 176.094 0.100 0.000 1.034 163 V CA -0.894 61.471 62.300 0.108 0.000 0.893 163 V CB 1.617 33.527 31.823 0.146 0.000 0.982 163 V HN 0.883 nan 8.190 nan 0.000 0.452 164 D N 4.122 124.555 120.400 0.056 0.000 2.365 164 D HA 0.260 4.900 4.640 -0.000 0.000 0.237 164 D C 0.861 177.172 176.300 0.017 0.000 1.190 164 D CA -0.078 53.946 54.000 0.039 0.000 0.867 164 D CB 1.307 42.120 40.800 0.022 0.000 1.050 164 D HN 0.451 nan 8.370 nan 0.000 0.491 165 L N 2.151 123.383 121.223 0.015 0.000 2.179 165 L HA 0.225 4.565 4.340 -0.000 0.000 0.208 165 L C 1.085 177.938 176.870 -0.028 0.000 1.096 165 L CA 0.353 55.175 54.840 -0.030 0.000 0.779 165 L CB -0.275 41.751 42.059 -0.055 0.000 0.922 165 L HN 0.415 nan 8.230 nan 0.000 0.443 166 A N -1.408 121.405 122.820 -0.011 0.000 2.583 166 A HA 0.256 4.576 4.320 -0.000 0.000 0.292 166 A C -1.362 176.219 177.584 -0.005 0.000 1.045 166 A CA -0.832 51.196 52.037 -0.015 0.000 0.672 166 A CB 0.497 19.486 19.000 -0.019 0.000 1.283 166 A HN -0.009 nan 8.150 nan 0.000 0.419 167 D N 1.040 121.435 120.400 -0.009 0.000 2.660 167 D HA 0.317 4.957 4.640 -0.000 0.000 0.253 167 D C 1.400 177.699 176.300 -0.001 0.000 1.256 167 D CA 2.728 56.725 54.000 -0.006 0.000 0.914 167 D CB 0.239 41.033 40.800 -0.010 0.000 1.137 167 D HN 1.679 nan 8.370 nan 0.000 0.542 168 G N 3.232 112.034 108.800 0.003 0.000 2.232 168 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 168 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 168 G C 0.250 175.159 174.900 0.015 0.000 0.996 168 G CA -0.047 45.056 45.100 0.005 0.000 0.626 168 G HN 0.567 nan 8.290 nan 0.000 0.509 169 D N 1.773 122.187 120.400 0.022 0.000 2.485 169 D HA 0.488 5.128 4.640 -0.000 0.000 0.229 169 D C 0.186 176.526 176.300 0.066 0.000 1.101 169 D CA -0.231 53.794 54.000 0.042 0.000 0.906 169 D CB 0.236 41.057 40.800 0.035 0.000 1.019 169 D HN 0.483 nan 8.370 nan 0.000 0.516 170 E N 1.894 122.138 120.200 0.074 0.000 2.301 170 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 170 E C -0.791 175.914 176.600 0.175 0.000 1.030 170 E CA -0.650 55.809 56.400 0.097 0.000 0.852 170 E CB 1.528 31.258 29.700 0.051 0.000 1.060 170 E HN 0.304 nan 8.360 nan 0.000 0.401 171 F N 3.191 123.150 119.950 0.015 0.000 2.493 171 F HA 0.370 4.897 4.527 -0.000 0.000 0.329 171 F C -1.259 174.574 175.800 0.055 0.000 1.126 171 F CA -0.790 57.229 58.000 0.031 0.000 0.937 171 F CB 0.734 39.708 39.000 -0.042 0.000 1.146 171 F HN 0.271 nan 8.300 nan 0.000 0.442 172 L N 7.106 128.132 121.223 -0.330 0.000 2.275 172 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 172 L C -0.793 175.967 176.870 -0.183 0.000 1.046 172 L CA -0.530 54.201 54.840 -0.183 0.000 0.805 172 L CB 1.220 43.185 42.059 -0.155 0.000 1.193 172 L HN 0.537 nan 8.230 nan 0.000 0.426 173 L N 1.930 123.130 121.223 -0.038 0.000 2.333 173 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 173 L C 0.322 177.198 176.870 0.011 0.000 1.010 173 L CA -0.710 54.141 54.840 0.017 0.000 0.818 173 L CB 2.282 44.391 42.059 0.084 0.000 1.306 173 L HN 0.643 nan 8.230 nan 0.000 0.430 174 S N 0.613 116.326 115.700 0.021 0.000 2.549 174 S HA 0.235 4.705 4.470 -0.000 0.000 0.279 174 S C -1.804 172.811 174.600 0.025 0.000 1.321 174 S CA -0.983 57.227 58.200 0.017 0.000 1.054 174 S CB 0.835 64.048 63.200 0.021 0.000 0.899 174 S HN 0.497 nan 8.310 nan 0.000 0.497 175 P HA 0.102 nan 4.420 nan 0.000 0.234 175 P C 0.589 177.905 177.300 0.026 0.000 1.167 175 P CA 0.538 63.652 63.100 0.023 0.000 0.763 175 P CB -0.309 31.401 31.700 0.018 0.000 0.835 176 A N 0.092 122.928 122.820 0.027 0.000 2.292 176 A HA 0.527 4.847 4.320 -0.000 0.000 0.265 176 A C 1.274 178.877 177.584 0.032 0.000 1.133 176 A CA 0.385 52.439 52.037 0.029 0.000 0.807 176 A CB -1.092 17.925 19.000 0.029 0.000 1.102 176 A HN 0.361 nan 8.150 nan 0.000 0.502 177 G N -0.762 108.057 108.800 0.032 0.000 2.582 177 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.288 177 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.288 177 G C 0.246 175.164 174.900 0.030 0.000 1.247 177 G CA 0.571 45.690 45.100 0.032 0.000 0.972 177 G HN 0.858 nan 8.290 nan 0.000 0.557 178 Q N 1.247 121.060 119.800 0.021 0.000 2.217 178 Q HA 0.161 4.501 4.340 -0.000 0.000 0.226 178 Q C 1.906 177.918 176.000 0.020 0.000 0.875 178 Q CA -0.035 55.776 55.803 0.015 0.000 0.974 178 Q CB 0.014 28.743 28.738 -0.014 0.000 1.079 178 Q HN 0.522 nan 8.270 nan 0.000 0.463 179 N N 0.901 119.619 118.700 0.031 0.000 2.188 179 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 179 N C -1.149 174.390 175.510 0.048 0.000 1.018 179 N CA 0.829 53.904 53.050 0.043 0.000 0.858 179 N CB -0.998 37.519 38.487 0.050 0.000 0.989 179 N HN 0.259 nan 8.380 nan 0.000 0.426 180 P HA -0.083 nan 4.420 nan 0.000 0.217 180 P C 1.687 179.027 177.300 0.066 0.000 1.150 180 P CA 0.546 63.677 63.100 0.052 0.000 0.832 180 P CB 0.092 31.818 31.700 0.044 0.000 0.787 181 L N -0.578 120.682 121.223 0.061 0.000 1.994 181 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 181 L C 2.142 179.065 176.870 0.088 0.000 1.071 181 L CA 1.734 56.623 54.840 0.082 0.000 0.745 181 L CB -1.692 40.395 42.059 0.046 0.000 0.892 181 L HN -0.138 nan 8.230 nan 0.000 0.431 182 L N 0.283 121.531 121.223 0.042 0.000 2.043 182 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 182 L C 2.631 179.523 176.870 0.036 0.000 1.075 182 L CA 2.347 57.199 54.840 0.019 0.000 0.752 182 L CB -0.963 41.102 42.059 0.009 0.000 0.891 182 L HN 0.491 nan 8.230 nan 0.000 0.432 183 K N -0.491 119.945 120.400 0.061 0.000 2.097 183 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 183 K C 2.084 178.734 176.600 0.084 0.000 1.049 183 K CA 1.708 58.036 56.287 0.067 0.000 0.933 183 K CB -0.071 32.471 32.500 0.072 0.000 0.717 183 K HN 0.386 nan 8.250 nan 0.000 0.442 184 K N 0.100 120.580 120.400 0.133 0.000 2.155 184 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 184 K C 2.188 178.924 176.600 0.226 0.000 1.052 184 K CA 1.379 57.800 56.287 0.224 0.000 0.948 184 K CB -0.079 32.605 32.500 0.306 0.000 0.728 184 K HN 0.155 nan 8.250 nan 0.000 0.448 185 M N 0.386 120.067 119.600 0.134 0.000 2.108 185 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 185 M C 2.107 178.343 176.300 -0.106 0.000 1.066 185 M CA 1.479 56.716 55.300 -0.105 0.000 1.107 185 M CB -0.188 32.331 32.600 -0.134 0.000 1.356 185 M HN -0.059 nan 8.290 nan 0.000 0.406 186 V N -0.304 119.584 119.914 -0.043 0.000 2.407 186 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 186 V C 1.801 177.882 176.094 -0.021 0.000 1.041 186 V CA 1.724 63.997 62.300 -0.045 0.000 1.040 186 V CB -0.552 31.245 31.823 -0.043 0.000 0.671 186 V HN 0.466 nan 8.190 nan 0.000 0.455 187 E N -0.741 119.469 120.200 0.016 0.000 2.415 187 E HA -0.011 4.338 4.350 -0.000 0.000 0.197 187 E C 1.758 178.382 176.600 0.039 0.000 1.007 187 E CA 0.315 56.729 56.400 0.023 0.000 0.890 187 E CB 0.291 30.015 29.700 0.040 0.000 0.891 187 E HN 0.550 nan 8.360 nan 0.000 0.496 188 E N -0.195 120.056 120.200 0.086 0.000 2.306 188 E HA 0.015 4.365 4.350 -0.000 0.000 0.201 188 E C 1.561 178.198 176.600 0.062 0.000 0.874 188 E CA 0.091 56.579 56.400 0.147 0.000 0.972 188 E CB -0.228 29.688 29.700 0.360 0.000 0.957 188 E HN 0.127 nan 8.360 nan 0.000 0.492 189 F N 1.959 121.711 119.950 -0.331 0.000 2.128 189 F HA -0.023 4.504 4.527 -0.000 0.000 0.295 189 F C 2.482 178.079 175.800 -0.339 0.000 1.100 189 F CA 1.442 59.068 58.000 -0.623 0.000 1.260 189 F CB -0.048 38.155 39.000 -1.329 0.000 1.009 189 F HN -0.068 nan 8.300 nan 0.000 0.476 190 M N 0.756 120.285 119.600 -0.119 0.000 2.086 190 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 190 M C -1.111 175.037 176.300 -0.254 0.000 1.067 190 M CA 1.956 57.149 55.300 -0.179 0.000 1.116 190 M CB -1.332 31.211 32.600 -0.094 0.000 1.348 190 M HN -0.051 nan 8.290 nan 0.000 0.407 191 P HA -0.077 nan 4.420 nan 0.000 0.220 191 P C 0.822 177.951 177.300 -0.285 0.000 1.148 191 P CA 1.322 64.308 63.100 -0.191 0.000 0.803 191 P CB -0.126 31.499 31.700 -0.126 0.000 0.782 192 R N -1.905 118.337 120.500 -0.430 0.000 2.066 192 R HA 0.102 4.442 4.340 -0.000 0.000 0.224 192 R C 1.515 177.270 176.300 -0.909 0.000 1.122 192 R CA 1.186 56.867 56.100 -0.698 0.000 0.974 192 R CB -0.411 29.349 30.300 -0.898 0.000 0.871 192 R HN 0.214 nan 8.270 nan 0.000 0.435 193 F N -1.247 118.326 119.950 -0.629 0.000 2.720 193 F HA 0.386 4.912 4.527 -0.000 0.000 0.301 193 F C 0.647 176.160 175.800 -0.477 0.000 1.103 193 F CA -0.241 57.371 58.000 -0.646 0.000 1.291 193 F CB 1.002 39.305 39.000 -1.162 0.000 1.086 193 F HN -0.089 nan 8.300 nan 0.000 0.592 194 A N 0.692 123.304 122.820 -0.346 0.000 3.339 194 A HA 0.387 4.706 4.320 -0.000 0.000 0.219 194 A C -2.712 174.789 177.584 -0.137 0.000 0.974 194 A CA -0.931 50.986 52.037 -0.199 0.000 1.050 194 A CB -0.596 18.152 19.000 -0.421 0.000 1.271 194 A HN -0.173 nan 8.150 nan 0.000 0.565 195 P HA 0.252 nan 4.420 nan 0.000 0.264 195 P C 1.087 178.349 177.300 -0.063 0.000 1.193 195 P CA 2.090 65.129 63.100 -0.102 0.000 0.763 195 P CB 0.829 32.471 31.700 -0.098 0.000 0.810 196 G N 1.644 110.407 108.800 -0.062 0.000 2.159 196 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.256 196 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.256 196 G C 0.438 175.308 174.900 -0.050 0.000 0.977 196 G CA 0.115 45.185 45.100 -0.050 0.000 0.652 196 G HN 0.882 nan 8.290 nan 0.000 0.531 197 A N -0.472 122.320 122.820 -0.047 0.000 2.346 197 A HA 0.676 4.996 4.320 -0.000 0.000 0.252 197 A C 0.509 178.070 177.584 -0.038 0.000 1.089 197 A CA 1.001 53.019 52.037 -0.033 0.000 0.797 197 A CB 0.481 19.482 19.000 0.001 0.000 1.047 197 A HN 0.839 nan 8.150 nan 0.000 0.494 198 K N 0.763 121.146 120.400 -0.029 0.000 2.185 198 K HA 0.485 4.804 4.320 -0.000 0.000 0.269 198 K C -1.064 175.523 176.600 -0.021 0.000 0.987 198 K CA -0.319 55.949 56.287 -0.031 0.000 0.865 198 K CB 1.249 33.730 32.500 -0.033 0.000 1.090 198 K HN 0.347 nan 8.250 nan 0.000 0.450 199 V N 7.396 127.279 119.914 -0.050 0.000 2.415 199 V HA 0.051 4.171 4.120 -0.000 0.000 0.267 199 V C 1.026 177.079 176.094 -0.069 0.000 1.042 199 V CA 0.076 62.337 62.300 -0.065 0.000 1.000 199 V CB 0.373 32.121 31.823 -0.125 0.000 1.015 199 V HN 0.804 nan 8.190 nan 0.000 0.478 200 L N 4.746 125.942 121.223 -0.046 0.000 2.463 200 L HA 0.286 4.626 4.340 -0.000 0.000 0.219 200 L C 0.129 177.116 176.870 0.196 0.000 1.088 200 L CA 0.594 55.361 54.840 -0.122 0.000 0.849 200 L CB 0.159 41.907 42.059 -0.518 0.000 1.012 200 L HN 0.652 nan 8.230 nan 0.000 0.468 201 Y N 0.123 120.489 120.300 0.110 0.000 2.442 201 Y HA 0.584 5.134 4.550 -0.000 0.000 0.330 201 Y C -1.518 174.362 175.900 -0.033 0.000 1.100 201 Y CA -1.229 56.967 58.100 0.159 0.000 1.034 201 Y CB 1.748 40.400 38.460 0.320 0.000 1.285 201 Y HN -0.144 nan 8.280 nan 0.000 0.440 202 I N 4.713 124.732 120.570 -0.919 0.000 2.656 202 I HA 0.824 4.994 4.170 -0.000 0.000 0.292 202 I C -1.300 174.202 176.117 -1.025 0.000 1.144 202 I CA -0.592 60.199 61.300 -0.848 0.000 1.038 202 I CB 2.031 39.583 38.000 -0.746 0.000 1.244 202 I HN 0.862 nan 8.210 nan 0.000 0.420 203 G N 5.328 113.784 108.800 -0.573 0.000 2.643 203 G HA2 0.236 4.196 3.960 -0.000 0.000 0.305 203 G HA3 0.236 4.196 3.960 -0.000 0.000 0.305 203 G C -1.298 173.605 174.900 0.006 0.000 1.387 203 G CA -0.456 44.507 45.100 -0.229 0.000 0.982 203 G HN 0.637 nan 8.290 nan 0.000 0.501 204 D N 1.432 121.900 120.400 0.113 0.000 2.533 204 D HA -0.022 4.618 4.640 -0.000 0.000 0.236 204 D C 1.747 178.098 176.300 0.085 0.000 1.137 204 D CA 0.637 54.714 54.000 0.128 0.000 0.867 204 D CB 1.152 42.040 40.800 0.146 0.000 1.170 204 D HN 0.385 nan 8.370 nan 0.000 0.474 205 T N 1.750 116.341 114.554 0.063 0.000 3.148 205 T HA 0.069 4.419 4.350 -0.000 0.000 0.253 205 T C 1.355 176.082 174.700 0.046 0.000 1.134 205 T CA 0.289 62.414 62.100 0.043 0.000 1.051 205 T CB 0.482 69.360 68.868 0.018 0.000 0.959 205 T HN 0.254 nan 8.240 nan 0.000 0.525 206 R N 0.054 120.588 120.500 0.056 0.000 2.470 206 R HA 0.415 4.755 4.340 -0.000 0.000 0.210 206 R C 1.247 177.583 176.300 0.060 0.000 0.873 206 R CA 0.671 56.802 56.100 0.051 0.000 1.015 206 R CB 0.193 30.519 30.300 0.043 0.000 1.348 206 R HN 0.462 nan 8.270 nan 0.000 0.650 207 G N 0.531 109.374 108.800 0.071 0.000 2.753 207 G HA2 0.377 4.337 3.960 -0.000 0.000 0.285 207 G HA3 0.377 4.337 3.960 -0.000 0.000 0.285 207 G C -0.817 174.147 174.900 0.108 0.000 1.344 207 G CA -0.445 44.701 45.100 0.077 0.000 1.050 207 G HN -0.115 nan 8.290 nan 0.000 0.532 208 K N 1.103 121.573 120.400 0.117 0.000 2.290 208 K HA 0.274 4.594 4.320 -0.000 0.000 0.250 208 K C -1.241 175.496 176.600 0.228 0.000 1.092 208 K CA -0.398 55.983 56.287 0.157 0.000 1.006 208 K CB 0.680 33.264 32.500 0.141 0.000 1.549 208 K HN 0.517 nan 8.250 nan 0.000 0.436 209 H N 0.797 119.921 119.070 0.091 0.000 3.083 209 H HA 0.235 4.791 4.556 -0.000 0.000 0.339 209 H C -1.336 174.113 175.328 0.202 0.000 1.020 209 H CA -0.634 55.461 56.048 0.079 0.000 1.360 209 H CB 1.194 30.916 29.762 -0.067 0.000 1.811 209 H HN 0.506 nan 8.280 nan 0.000 0.493 210 T N 1.991 116.591 114.554 0.076 0.000 2.896 210 T HA 0.650 5.000 4.350 -0.000 0.000 0.297 210 T C -0.694 173.994 174.700 -0.020 0.000 1.108 210 T CA -1.138 60.939 62.100 -0.039 0.000 1.004 210 T CB 2.478 71.349 68.868 0.004 0.000 1.159 210 T HN 0.484 nan 8.240 nan 0.000 0.499 211 R N 1.021 121.383 120.500 -0.231 0.000 2.445 211 R HA 0.754 5.094 4.340 -0.000 0.000 0.308 211 R C -1.937 174.398 176.300 0.059 0.000 0.961 211 R CA -1.278 54.766 56.100 -0.093 0.000 0.862 211 R CB 0.884 31.018 30.300 -0.275 0.000 1.144 211 R HN 0.695 nan 8.270 nan 0.000 0.447 212 F N 3.551 123.545 119.950 0.074 0.000 2.671 212 F HA 0.374 4.901 4.527 -0.000 0.000 0.332 212 F C -0.825 175.114 175.800 0.232 0.000 1.189 212 F CA -0.803 57.350 58.000 0.256 0.000 0.988 212 F CB 1.900 41.093 39.000 0.322 0.000 1.258 212 F HN 0.558 nan 8.300 nan 0.000 0.471 213 E N 6.325 126.426 120.200 -0.164 0.000 2.110 213 E HA 0.018 4.368 4.350 -0.000 0.000 0.300 213 E C 1.222 177.579 176.600 -0.405 0.000 1.278 213 E CA -0.033 56.213 56.400 -0.256 0.000 1.365 213 E CB 0.602 30.175 29.700 -0.211 0.000 1.283 213 E HN 0.799 nan 8.360 nan 0.000 0.490 214 K N 1.702 121.670 120.400 -0.720 0.000 2.059 214 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 214 K C 1.973 178.505 176.600 -0.115 0.000 1.050 214 K CA 1.466 57.415 56.287 -0.563 0.000 0.927 214 K CB 0.134 32.488 32.500 -0.243 0.000 0.714 214 K HN 0.115 nan 8.250 nan 0.000 0.447 215 R N 0.509 120.953 120.500 -0.093 0.000 2.075 215 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 215 R C 2.314 178.602 176.300 -0.021 0.000 1.126 215 R CA 1.469 57.548 56.100 -0.035 0.000 0.963 215 R CB -0.202 30.077 30.300 -0.034 0.000 0.858 215 R HN 0.244 nan 8.270 nan 0.000 0.435 216 I N 0.182 120.716 120.570 -0.060 0.000 2.179 216 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 216 I C 1.871 177.966 176.117 -0.036 0.000 1.088 216 I CA 1.121 62.378 61.300 -0.071 0.000 1.357 216 I CB -0.333 37.587 38.000 -0.134 0.000 1.051 216 I HN 0.107 nan 8.210 nan 0.000 0.409 217 F N 1.244 121.176 119.950 -0.030 0.000 2.091 217 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 217 F C 2.642 178.434 175.800 -0.014 0.000 1.103 217 F CA 2.182 60.202 58.000 0.034 0.000 1.228 217 F CB -0.590 38.512 39.000 0.170 0.000 0.984 217 F HN 0.138 nan 8.300 nan 0.000 0.477 218 E N -0.046 120.252 120.200 0.164 0.000 2.028 218 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 218 E C 2.031 178.647 176.600 0.026 0.000 0.984 218 E CA 1.492 57.928 56.400 0.059 0.000 0.800 218 E CB -0.108 29.613 29.700 0.036 0.000 0.758 218 E HN 0.477 nan 8.360 nan 0.000 0.448 219 E N -0.609 119.602 120.200 0.019 0.000 2.112 219 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 219 E C 1.976 178.579 176.600 0.006 0.000 0.979 219 E CA 1.339 57.743 56.400 0.006 0.000 0.814 219 E CB 0.195 29.896 29.700 0.001 0.000 0.762 219 E HN 0.216 nan 8.360 nan 0.000 0.460 220 T N 0.851 115.409 114.554 0.007 0.000 2.939 220 T HA 0.091 4.441 4.350 -0.000 0.000 0.254 220 T C 1.761 176.457 174.700 -0.006 0.000 1.041 220 T CA 0.571 62.676 62.100 0.008 0.000 1.142 220 T CB 0.175 69.053 68.868 0.017 0.000 0.874 220 T HN 0.025 nan 8.240 nan 0.000 0.452 221 L N -0.030 121.191 121.223 -0.004 0.000 2.664 221 L HA 0.372 4.712 4.340 -0.000 0.000 0.233 221 L C 1.563 178.439 176.870 0.010 0.000 1.113 221 L CA 0.067 54.902 54.840 -0.007 0.000 0.896 221 L CB 0.169 42.237 42.059 0.015 0.000 1.163 221 L HN 0.444 nan 8.230 nan 0.000 0.497 222 G N 1.482 110.285 108.800 0.004 0.000 2.198 222 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 222 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 222 G C -0.200 174.654 174.900 -0.078 0.000 1.042 222 G CA 0.052 45.135 45.100 -0.030 0.000 0.791 222 G HN 0.216 nan 8.290 nan 0.000 0.502 223 L N -0.311 120.864 121.223 -0.081 0.000 2.386 223 L HA 0.854 5.194 4.340 -0.000 0.000 0.271 223 L C 0.171 176.774 176.870 -0.445 0.000 0.993 223 L CA -0.691 53.967 54.840 -0.303 0.000 0.819 223 L CB 2.565 44.485 42.059 -0.233 0.000 1.294 223 L HN 0.218 nan 8.230 nan 0.000 0.414 224 T N 1.580 115.697 114.554 -0.728 0.000 2.883 224 T HA 0.757 5.107 4.350 -0.000 0.000 0.301 224 T C -1.471 172.690 174.700 -0.898 0.000 1.158 224 T CA -0.283 61.470 62.100 -0.579 0.000 1.007 224 T CB 1.115 69.851 68.868 -0.219 0.000 1.186 224 T HN 0.232 nan 8.240 nan 0.000 0.499 225 F N 1.032 120.901 119.950 -0.135 0.000 2.603 225 F HA 0.473 5.000 4.527 -0.000 0.000 0.317 225 F C 0.215 175.917 175.800 -0.165 0.000 1.066 225 F CA -1.114 56.756 58.000 -0.216 0.000 0.941 225 F CB 1.262 40.062 39.000 -0.334 0.000 1.291 225 F HN 0.401 nan 8.300 nan 0.000 0.472 226 D N 3.324 123.736 120.400 0.019 0.000 2.423 226 D HA 0.079 4.719 4.640 -0.000 0.000 0.238 226 D C -1.382 174.860 176.300 -0.098 0.000 1.142 226 D CA -1.096 52.887 54.000 -0.030 0.000 0.884 226 D CB 0.749 41.541 40.800 -0.014 0.000 1.199 226 D HN 0.205 nan 8.370 nan 0.000 0.438 227 P HA -0.137 nan 4.420 nan 0.000 0.219 227 P C 0.037 176.986 177.300 -0.585 0.000 1.146 227 P CA 1.411 64.273 63.100 -0.397 0.000 0.808 227 P CB 0.099 31.486 31.700 -0.522 0.000 0.779 228 H N -1.198 117.853 119.070 -0.032 0.000 2.492 228 H HA 0.433 4.989 4.556 -0.000 0.000 0.264 228 H C 1.103 176.401 175.328 -0.050 0.000 1.150 228 H CA -0.501 55.528 56.048 -0.033 0.000 0.962 228 H CB -0.106 29.655 29.762 -0.003 0.000 1.766 228 H HN 0.057 nan 8.280 nan 0.000 0.589 229 G N 0.724 109.502 108.800 -0.036 0.000 2.544 229 G HA2 0.104 4.064 3.960 -0.000 0.000 0.242 229 G HA3 0.104 4.064 3.960 -0.000 0.000 0.242 229 G C -0.065 174.787 174.900 -0.081 0.000 1.247 229 G CA -0.659 44.412 45.100 -0.049 0.000 0.840 229 G HN 0.375 nan 8.290 nan 0.000 0.578 230 R N 0.933 121.410 120.500 -0.039 0.000 2.490 230 R HA 0.381 4.721 4.340 -0.000 0.000 0.280 230 R C -0.096 176.156 176.300 -0.079 0.000 1.077 230 R CA -0.180 55.901 56.100 -0.032 0.000 1.065 230 R CB 0.389 30.701 30.300 0.020 0.000 1.003 230 R HN 0.332 nan 8.270 nan 0.000 0.470 231 M N 3.634 123.169 119.600 -0.108 0.000 2.619 231 M HA 0.412 4.891 4.480 -0.000 0.000 0.297 231 M C -2.260 174.040 176.300 0.001 0.000 1.229 231 M CA -2.673 52.518 55.300 -0.182 0.000 0.860 231 M CB 1.597 33.772 32.600 -0.709 0.000 1.741 231 M HN 0.453 nan 8.290 nan 0.000 0.462 232 P HA 0.084 nan 4.420 nan 0.000 0.269 232 P C 0.185 177.585 177.300 0.166 0.000 1.217 232 P CA -0.033 63.157 63.100 0.149 0.000 0.783 232 P CB 0.615 32.401 31.700 0.142 0.000 0.898 233 D N -0.077 120.381 120.400 0.096 0.000 2.182 233 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 233 D C 0.526 176.893 176.300 0.112 0.000 0.986 233 D CA 1.613 55.671 54.000 0.097 0.000 0.847 233 D CB 0.017 40.803 40.800 -0.024 0.000 0.942 233 D HN 0.106 nan 8.370 nan 0.000 0.467 234 L N -0.003 121.279 121.223 0.097 0.000 2.493 234 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 234 L C -1.601 175.315 176.870 0.076 0.000 0.954 234 L CA -0.641 54.227 54.840 0.046 0.000 0.844 234 L CB 2.481 44.498 42.059 -0.071 0.000 1.302 234 L HN -0.350 nan 8.230 nan 0.000 0.405 235 V N 5.987 125.985 119.914 0.139 0.000 2.531 235 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 235 V C -0.469 175.694 176.094 0.115 0.000 1.034 235 V CA -0.474 61.902 62.300 0.126 0.000 0.865 235 V CB 1.754 33.740 31.823 0.272 0.000 0.995 235 V HN 0.624 nan 8.190 nan 0.000 0.424 236 L N 4.354 125.661 121.223 0.139 0.000 2.341 236 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 236 L C -0.367 176.683 176.870 0.299 0.000 1.005 236 L CA -0.571 54.367 54.840 0.162 0.000 0.818 236 L CB 1.877 44.006 42.059 0.117 0.000 1.259 236 L HN 0.676 nan 8.230 nan 0.000 0.418 237 H N 3.028 122.155 119.070 0.095 0.000 2.595 237 H HA 0.147 4.703 4.556 -0.000 0.000 0.313 237 H C -1.262 174.144 175.328 0.131 0.000 1.023 237 H CA -0.683 55.430 56.048 0.110 0.000 1.218 237 H CB 1.517 31.278 29.762 -0.001 0.000 1.403 237 H HN 0.559 nan 8.280 nan 0.000 0.477 238 D N 5.390 125.867 120.400 0.129 0.000 2.441 238 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 238 D C 1.050 177.205 176.300 -0.242 0.000 1.156 238 D CA -0.355 53.658 54.000 0.022 0.000 0.896 238 D CB 0.772 41.769 40.800 0.328 0.000 1.028 238 D HN 0.755 nan 8.370 nan 0.000 0.509 239 K N 1.800 121.897 120.400 -0.505 0.000 2.366 239 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 239 K C 1.112 177.608 176.600 -0.174 0.000 1.044 239 K CA 0.305 56.294 56.287 -0.496 0.000 0.973 239 K CB 0.203 32.434 32.500 -0.450 0.000 0.767 239 K HN 0.153 nan 8.250 nan 0.000 0.475 240 V N 1.799 121.647 119.914 -0.110 0.000 2.346 240 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 240 V C 2.158 178.231 176.094 -0.034 0.000 1.037 240 V CA 1.488 63.756 62.300 -0.052 0.000 1.029 240 V CB -0.410 31.395 31.823 -0.029 0.000 0.663 240 V HN 0.340 nan 8.190 nan 0.000 0.454 241 R N -0.156 120.349 120.500 0.008 0.000 2.297 241 R HA 0.147 4.486 4.340 -0.000 0.000 0.197 241 R C 0.274 176.452 176.300 -0.202 0.000 0.943 241 R CA -0.009 56.101 56.100 0.016 0.000 1.038 241 R CB 0.044 30.481 30.300 0.229 0.000 0.957 241 R HN 0.420 nan 8.270 nan 0.000 0.484 242 K N -0.626 119.684 120.400 -0.150 0.000 3.203 242 K HA -0.173 4.147 4.320 -0.000 0.000 0.270 242 K C -1.390 175.012 176.600 -0.329 0.000 1.132 242 K CA 0.563 56.728 56.287 -0.202 0.000 0.794 242 K CB -1.475 30.867 32.500 -0.262 0.000 1.270 242 K HN 0.225 nan 8.250 nan 0.000 0.491 243 W N 0.569 121.913 121.300 0.072 0.000 2.702 243 W HA 0.540 5.200 4.660 -0.000 0.000 0.331 243 W C -0.298 176.227 176.519 0.009 0.000 1.049 243 W CA -1.233 56.061 57.345 -0.084 0.000 1.230 243 W CB 1.136 30.399 29.460 -0.328 0.000 1.408 243 W HN 0.056 nan 8.180 nan 0.000 0.492 244 L N 3.988 125.319 121.223 0.181 0.000 2.280 244 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 244 L C -1.264 175.530 176.870 -0.128 0.000 1.023 244 L CA -0.792 54.116 54.840 0.113 0.000 0.819 244 L CB -0.102 41.992 42.059 0.058 0.000 1.212 244 L HN 0.210 nan 8.230 nan 0.000 0.420 245 F N 5.844 125.797 119.950 0.006 0.000 2.404 245 F HA 0.430 4.957 4.527 -0.000 0.000 0.358 245 F C -0.074 175.581 175.800 -0.240 0.000 1.120 245 F CA -0.369 57.565 58.000 -0.110 0.000 1.144 245 F CB 0.792 39.782 39.000 -0.017 0.000 1.133 245 F HN 0.213 nan 8.300 nan 0.000 0.495 246 L N 5.720 126.764 121.223 -0.298 0.000 2.262 246 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 246 L C -0.472 176.377 176.870 -0.035 0.000 1.035 246 L CA -0.336 54.279 54.840 -0.375 0.000 0.820 246 L CB 0.742 42.259 42.059 -0.903 0.000 1.204 246 L HN 0.589 nan 8.230 nan 0.000 0.424 247 M N 2.831 122.477 119.600 0.076 0.000 2.465 247 M HA 0.486 4.966 4.480 -0.000 0.000 0.316 247 M C -0.876 175.417 176.300 -0.012 0.000 1.121 247 M CA -0.603 54.726 55.300 0.048 0.000 0.934 247 M CB 2.756 35.245 32.600 -0.185 0.000 1.692 247 M HN 0.325 nan 8.290 nan 0.000 0.444 248 E N 1.649 121.712 120.200 -0.230 0.000 2.199 248 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 248 E C -1.274 175.077 176.600 -0.414 0.000 0.882 248 E CA -0.391 55.750 56.400 -0.432 0.000 0.759 248 E CB 1.884 31.023 29.700 -0.934 0.000 1.148 248 E HN 0.722 nan 8.360 nan 0.000 0.412 249 A N 4.609 127.249 122.820 -0.301 0.000 2.666 249 A HA 0.351 4.671 4.320 -0.000 0.000 0.312 249 A C -0.319 177.064 177.584 -0.335 0.000 1.471 249 A CA -0.573 51.302 52.037 -0.270 0.000 1.134 249 A CB -0.200 18.718 19.000 -0.137 0.000 1.129 249 A HN 0.463 nan 8.150 nan 0.000 0.539 250 V N 4.376 123.974 119.914 -0.525 0.000 2.599 250 V HA 0.132 4.252 4.120 -0.000 0.000 0.300 250 V C 0.790 176.682 176.094 -0.337 0.000 1.034 250 V CA 0.658 62.606 62.300 -0.587 0.000 1.115 250 V CB -0.052 31.248 31.823 -0.871 0.000 0.934 250 V HN 1.033 nan 8.190 nan 0.000 0.485 251 K N 2.648 122.862 120.400 -0.310 0.000 2.047 251 K HA 0.516 4.836 4.320 -0.000 0.000 0.244 251 K C 0.960 177.537 176.600 -0.037 0.000 1.048 251 K CA -0.386 55.847 56.287 -0.091 0.000 0.871 251 K CB 0.933 33.396 32.500 -0.062 0.000 1.445 251 K HN 0.219 nan 8.250 nan 0.000 0.514 252 S N 0.342 116.097 115.700 0.091 0.000 2.400 252 S HA -0.115 4.354 4.470 -0.000 0.000 0.232 252 S C 1.581 176.247 174.600 0.110 0.000 1.025 252 S CA 1.339 59.654 58.200 0.192 0.000 0.993 252 S CB -0.320 62.963 63.200 0.139 0.000 0.808 252 S HN 0.457 nan 8.310 nan 0.000 0.478 253 K N 0.924 121.314 120.400 -0.016 0.000 2.360 253 K HA 0.052 4.372 4.320 -0.000 0.000 0.201 253 K C 1.037 177.549 176.600 -0.148 0.000 1.046 253 K CA 0.514 56.773 56.287 -0.047 0.000 0.945 253 K CB -0.263 32.201 32.500 -0.061 0.000 0.750 253 K HN 0.462 nan 8.250 nan 0.000 0.464 254 G N 0.772 109.320 108.800 -0.421 0.000 2.655 254 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.680 254 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.680 254 G C -3.007 171.463 174.900 -0.716 0.000 1.302 254 G CA -0.708 43.892 45.100 -0.834 0.000 0.872 254 G HN 0.008 nan 8.290 nan 0.000 0.540 255 P HA 0.642 nan 4.420 nan 0.000 0.301 255 P C -0.244 176.883 177.300 -0.288 0.000 1.309 255 P CA -0.861 61.924 63.100 -0.525 0.000 0.782 255 P CB 0.408 31.915 31.700 -0.322 0.000 1.282 256 F N 0.961 120.856 119.950 -0.092 0.000 2.516 256 F HA 0.088 4.615 4.527 -0.000 0.000 0.351 256 F C 1.303 177.063 175.800 -0.067 0.000 1.208 256 F CA 0.261 58.243 58.000 -0.031 0.000 1.073 256 F CB -1.518 37.504 39.000 0.038 0.000 1.203 256 F HN 0.192 nan 8.300 nan 0.000 0.602 257 D N 1.146 121.616 120.400 0.117 0.000 2.506 257 D HA 0.130 4.770 4.640 -0.000 0.000 0.272 257 D C 1.036 177.369 176.300 0.055 0.000 1.214 257 D CA -0.490 53.539 54.000 0.048 0.000 1.067 257 D CB 0.594 41.424 40.800 0.050 0.000 1.117 257 D HN 0.220 nan 8.370 nan 0.000 0.578 258 E N -0.529 119.691 120.200 0.033 0.000 2.077 258 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 258 E C 1.552 178.207 176.600 0.091 0.000 0.989 258 E CA 1.184 57.621 56.400 0.061 0.000 0.800 258 E CB -0.111 29.629 29.700 0.067 0.000 0.746 258 E HN 0.564 nan 8.360 nan 0.000 0.452 259 E N 1.260 121.506 120.200 0.076 0.000 2.077 259 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 259 E C 2.050 178.697 176.600 0.078 0.000 0.989 259 E CA 1.183 57.625 56.400 0.069 0.000 0.800 259 E CB -0.090 29.647 29.700 0.062 0.000 0.746 259 E HN 0.099 nan 8.360 nan 0.000 0.452 260 R N -0.775 119.789 120.500 0.107 0.000 2.092 260 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 260 R C 2.592 178.963 176.300 0.119 0.000 1.119 260 R CA 1.342 57.531 56.100 0.148 0.000 0.970 260 R CB -0.501 29.938 30.300 0.231 0.000 0.864 260 R HN 0.425 nan 8.270 nan 0.000 0.440 261 H N 0.835 119.857 119.070 -0.081 0.000 2.353 261 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 261 H C 2.019 177.207 175.328 -0.233 0.000 1.090 261 H CA 1.554 57.373 56.048 -0.382 0.000 1.327 261 H CB 0.227 29.721 29.762 -0.446 0.000 1.383 261 H HN 0.081 nan 8.280 nan 0.000 0.508 262 R N -0.343 120.078 120.500 -0.132 0.000 2.080 262 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 262 R C 2.535 178.804 176.300 -0.052 0.000 1.137 262 R CA 2.147 58.182 56.100 -0.108 0.000 0.943 262 R CB -0.197 30.099 30.300 -0.007 0.000 0.846 262 R HN 0.323 nan 8.270 nan 0.000 0.431 263 T N 1.319 115.878 114.554 0.009 0.000 2.708 263 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 263 T C 1.792 176.549 174.700 0.094 0.000 1.037 263 T CA 1.121 63.250 62.100 0.048 0.000 1.146 263 T CB -0.129 68.782 68.868 0.071 0.000 0.865 263 T HN 0.146 nan 8.240 nan 0.000 0.435 264 L N 0.244 121.556 121.223 0.148 0.000 2.141 264 L HA -0.030 4.309 4.340 -0.000 0.000 0.209 264 L C 2.901 179.976 176.870 0.341 0.000 1.094 264 L CA 1.130 56.158 54.840 0.314 0.000 0.763 264 L CB -0.400 41.900 42.059 0.400 0.000 0.908 264 L HN 0.153 nan 8.230 nan 0.000 0.437 265 R N -0.100 120.516 120.500 0.194 0.000 2.096 265 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 265 R C 2.103 178.470 176.300 0.111 0.000 1.127 265 R CA 1.336 57.527 56.100 0.152 0.000 0.968 265 R CB -0.168 30.104 30.300 -0.047 0.000 0.861 265 R HN 0.505 nan 8.270 nan 0.000 0.440 266 E N 0.391 120.631 120.200 0.066 0.000 2.046 266 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 266 E C 1.943 178.546 176.600 0.006 0.000 0.982 266 E CA 0.630 57.047 56.400 0.027 0.000 0.800 266 E CB -0.118 29.585 29.700 0.005 0.000 0.756 266 E HN 0.066 nan 8.360 nan 0.000 0.449 267 L N 0.097 121.333 121.223 0.022 0.000 2.079 267 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 267 L C 1.275 177.987 176.870 -0.262 0.000 1.081 267 L CA 1.744 56.516 54.840 -0.114 0.000 0.752 267 L CB -0.182 41.847 42.059 -0.049 0.000 0.896 267 L HN 0.030 nan 8.230 nan 0.000 0.433 268 F N -0.575 119.405 119.950 0.049 0.000 2.668 268 F HA 0.463 4.990 4.527 -0.000 0.000 0.301 268 F C 1.048 176.861 175.800 0.022 0.000 1.106 268 F CA -0.190 57.845 58.000 0.059 0.000 1.289 268 F CB -0.473 38.560 39.000 0.055 0.000 1.006 268 F HN -0.026 nan 8.300 nan 0.000 0.535 269 A N 0.909 123.792 122.820 0.106 0.000 2.491 269 A HA 0.481 4.800 4.320 -0.000 0.000 0.261 269 A C 0.427 178.031 177.584 0.034 0.000 1.101 269 A CA 0.544 52.621 52.037 0.067 0.000 0.772 269 A CB 0.005 19.023 19.000 0.031 0.000 1.043 269 A HN 0.212 nan 8.150 nan 0.000 0.501 270 T N 3.001 117.580 114.554 0.041 0.000 3.012 270 T HA 0.569 4.919 4.350 -0.000 0.000 0.330 270 T C -2.325 172.380 174.700 0.008 0.000 1.321 270 T CA -0.675 61.435 62.100 0.016 0.000 1.067 270 T CB 1.720 70.601 68.868 0.021 0.000 1.235 270 T HN 0.355 nan 8.240 nan 0.000 0.479 271 P HA 0.101 nan 4.420 nan 0.000 0.233 271 P C 1.472 178.759 177.300 -0.023 0.000 1.167 271 P CA 0.382 63.475 63.100 -0.012 0.000 0.770 271 P CB 0.085 31.777 31.700 -0.013 0.000 0.837 272 V N -0.217 119.686 119.914 -0.018 0.000 2.667 272 V HA 0.061 4.181 4.120 -0.000 0.000 0.252 272 V C 1.313 177.396 176.094 -0.019 0.000 1.065 272 V CA 1.480 63.771 62.300 -0.015 0.000 1.083 272 V CB -0.922 30.895 31.823 -0.009 0.000 0.692 272 V HN 0.262 nan 8.190 nan 0.000 0.468 273 A N -1.112 121.690 122.820 -0.030 0.000 2.547 273 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 273 A C -0.062 177.498 177.584 -0.041 0.000 1.056 273 A CA 0.069 52.079 52.037 -0.045 0.000 0.688 273 A CB 0.974 20.000 19.000 0.042 0.000 1.282 273 A HN 0.292 nan 8.150 nan 0.000 0.400 274 G N 0.095 108.822 108.800 -0.121 0.000 2.572 274 G HA2 0.537 4.497 3.960 -0.000 0.000 0.261 274 G HA3 0.537 4.497 3.960 -0.000 0.000 0.261 274 G C -0.352 174.729 174.900 0.302 0.000 1.197 274 G CA -0.559 44.600 45.100 0.098 0.000 0.870 274 G HN 0.732 nan 8.290 nan 0.000 0.548 275 L N 0.525 121.897 121.223 0.248 0.000 2.295 275 L HA 0.454 4.794 4.340 -0.000 0.000 0.285 275 L C -0.477 176.347 176.870 -0.076 0.000 1.035 275 L CA -0.900 53.939 54.840 -0.001 0.000 0.806 275 L CB 1.851 43.869 42.059 -0.069 0.000 1.214 275 L HN 0.102 nan 8.230 nan 0.000 0.426 276 V N 3.180 122.868 119.914 -0.377 0.000 2.444 276 V HA 0.392 4.512 4.120 -0.000 0.000 0.294 276 V C -0.577 175.299 176.094 -0.364 0.000 1.022 276 V CA -0.445 61.618 62.300 -0.395 0.000 0.850 276 V CB 1.584 32.939 31.823 -0.779 0.000 0.992 276 V HN 0.373 nan 8.190 nan 0.000 0.426 277 F N 3.777 123.654 119.950 -0.121 0.000 2.385 277 F HA 0.613 5.139 4.527 -0.000 0.000 0.360 277 F C 0.102 175.933 175.800 0.051 0.000 1.122 277 F CA -0.626 57.298 58.000 -0.127 0.000 1.090 277 F CB 1.818 40.709 39.000 -0.181 0.000 1.150 277 F HN 0.202 nan 8.300 nan 0.000 0.472 278 V N 4.063 124.139 119.914 0.269 0.000 2.376 278 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 278 V C -0.369 175.803 176.094 0.130 0.000 1.015 278 V CA -1.117 61.265 62.300 0.137 0.000 0.834 278 V CB 1.210 32.951 31.823 -0.137 0.000 1.001 278 V HN 0.587 nan 8.190 nan 0.000 0.428 279 N N 3.015 121.765 118.700 0.083 0.000 2.458 279 N HA 0.366 5.106 4.740 -0.000 0.000 0.270 279 N C -0.571 174.726 175.510 -0.355 0.000 1.102 279 N CA -0.056 52.854 53.050 -0.232 0.000 0.967 279 N CB 1.558 39.985 38.487 -0.100 0.000 1.078 279 N HN 0.630 nan 8.380 nan 0.000 0.471 280 C N 2.711 121.635 119.300 -0.626 0.000 2.493 280 C HA 0.703 5.163 4.460 -0.000 0.000 0.326 280 C C -0.360 174.145 174.990 -0.808 0.000 1.200 280 C CA -0.676 58.101 59.018 -0.401 0.000 1.739 280 C CB -0.212 27.492 27.740 -0.060 0.000 2.300 280 C HN 0.588 nan 8.230 nan 0.000 0.500 281 F N 0.137 120.094 119.950 0.012 0.000 2.631 281 F HA 0.347 4.874 4.527 -0.000 0.000 0.308 281 F C 1.140 176.897 175.800 -0.071 0.000 1.097 281 F CA -0.697 57.290 58.000 -0.022 0.000 0.952 281 F CB 1.016 40.010 39.000 -0.011 0.000 1.307 281 F HN 0.476 nan 8.300 nan 0.000 0.450 282 E N 0.974 121.255 120.200 0.134 0.000 2.150 282 E HA -0.088 4.261 4.350 -0.000 0.000 0.193 282 E C -0.250 176.337 176.600 -0.021 0.000 0.985 282 E CA 1.243 57.661 56.400 0.030 0.000 0.814 282 E CB -0.184 29.542 29.700 0.045 0.000 0.752 282 E HN 0.758 nan 8.360 nan 0.000 0.466 283 N N -2.467 116.244 118.700 0.019 0.000 3.116 283 N HA 0.175 4.914 4.740 -0.000 0.000 0.244 283 N C 0.044 175.522 175.510 -0.052 0.000 1.485 283 N CA -0.672 52.352 53.050 -0.044 0.000 0.884 283 N CB 0.541 39.003 38.487 -0.043 0.000 1.415 283 N HN -0.306 nan 8.380 nan 0.000 0.524 284 R N -0.491 119.950 120.500 -0.097 0.000 2.189 284 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 284 R C 0.509 176.725 176.300 -0.141 0.000 1.074 284 R CA 1.149 57.163 56.100 -0.144 0.000 0.991 284 R CB -0.191 30.030 30.300 -0.132 0.000 0.883 284 R HN 0.609 nan 8.270 nan 0.000 0.457 285 E N 0.709 120.854 120.200 -0.092 0.000 2.058 285 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 285 E C 1.897 178.452 176.600 -0.075 0.000 0.997 285 E CA 1.639 57.992 56.400 -0.078 0.000 0.801 285 E CB -0.200 29.470 29.700 -0.051 0.000 0.746 285 E HN 0.336 nan 8.360 nan 0.000 0.450 286 A N 0.492 123.295 122.820 -0.029 0.000 1.969 286 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 286 A C 2.126 179.710 177.584 0.000 0.000 1.169 286 A CA 1.487 53.557 52.037 0.054 0.000 0.635 286 A CB -0.506 18.596 19.000 0.171 0.000 0.810 286 A HN 0.323 nan 8.150 nan 0.000 0.445 287 M N -0.872 118.547 119.600 -0.301 0.000 2.319 287 M HA -0.106 4.373 4.480 -0.000 0.000 0.265 287 M C 2.112 178.173 176.300 -0.397 0.000 1.068 287 M CA 1.113 55.921 55.300 -0.820 0.000 1.118 287 M CB -0.151 31.801 32.600 -1.080 0.000 1.395 287 M HN 0.391 nan 8.290 nan 0.000 0.435 288 R N 0.620 120.967 120.500 -0.256 0.000 2.112 288 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 288 R C 2.263 178.433 176.300 -0.217 0.000 1.137 288 R CA 2.567 58.546 56.100 -0.201 0.000 0.944 288 R CB -0.812 29.393 30.300 -0.158 0.000 0.857 288 R HN 0.689 nan 8.270 nan 0.000 0.435 289 Q N -0.767 118.848 119.800 -0.308 0.000 2.291 289 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 289 Q C 1.209 176.914 176.000 -0.491 0.000 0.970 289 Q CA 1.394 56.921 55.803 -0.460 0.000 0.876 289 Q CB -0.179 28.157 28.738 -0.671 0.000 0.935 289 Q HN 0.515 nan 8.270 nan 0.000 0.455 290 W N 0.113 121.359 121.300 -0.091 0.000 3.211 290 W HA 0.193 4.853 4.660 -0.000 0.000 0.292 290 W C 1.599 178.060 176.519 -0.096 0.000 1.268 290 W CA -0.763 56.554 57.345 -0.048 0.000 1.702 290 W CB 0.269 29.770 29.460 0.067 0.000 1.092 290 W HN 0.168 nan 8.180 nan 0.000 0.643 291 L N 2.495 123.723 121.223 0.008 0.000 2.013 291 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 291 L C -0.680 176.146 176.870 -0.073 0.000 1.073 291 L CA 2.271 57.073 54.840 -0.064 0.000 0.753 291 L CB -1.691 40.303 42.059 -0.109 0.000 0.890 291 L HN -0.232 nan 8.230 nan 0.000 0.432 292 P HA -0.103 nan 4.420 nan 0.000 0.226 292 P C 1.004 178.275 177.300 -0.048 0.000 1.153 292 P CA 1.263 64.333 63.100 -0.051 0.000 0.777 292 P CB 0.011 31.695 31.700 -0.027 0.000 0.794 293 E N -0.968 119.238 120.200 0.010 0.000 2.400 293 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 293 E C 0.396 176.979 176.600 -0.029 0.000 1.012 293 E CA -0.193 56.231 56.400 0.040 0.000 0.875 293 E CB -0.022 29.790 29.700 0.185 0.000 0.859 293 E HN 0.263 nan 8.360 nan 0.000 0.498 294 L N 1.953 123.128 121.223 -0.080 0.000 2.499 294 L HA 0.063 4.403 4.340 -0.000 0.000 0.273 294 L C 0.550 177.232 176.870 -0.313 0.000 1.195 294 L CA -0.546 54.213 54.840 -0.136 0.000 0.882 294 L CB 0.106 42.088 42.059 -0.128 0.000 1.133 294 L HN 0.024 nan 8.230 nan 0.000 0.483 295 A N 3.913 126.588 122.820 -0.242 0.000 2.498 295 A HA 0.132 4.452 4.320 -0.000 0.000 0.239 295 A C -0.462 176.874 177.584 -0.414 0.000 1.068 295 A CA -0.292 51.547 52.037 -0.330 0.000 0.766 295 A CB 0.044 18.812 19.000 -0.386 0.000 1.003 295 A HN 0.669 nan 8.150 nan 0.000 0.497 296 W N -0.005 121.204 121.300 -0.151 0.000 2.112 296 W HA 0.395 5.055 4.660 -0.000 0.000 0.349 296 W C 0.869 177.260 176.519 -0.214 0.000 1.289 296 W CA 0.681 57.959 57.345 -0.113 0.000 1.256 296 W CB 0.115 29.550 29.460 -0.043 0.000 1.148 296 W HN 0.918 nan 8.180 nan 0.000 0.590 297 E N -0.569 119.749 120.200 0.197 0.000 2.513 297 E HA -0.212 4.138 4.350 -0.000 0.000 0.257 297 E C -0.262 176.337 176.600 -0.002 0.000 1.098 297 E CA 0.761 57.224 56.400 0.104 0.000 0.752 297 E CB -1.763 28.015 29.700 0.129 0.000 1.324 297 E HN 0.475 nan 8.360 nan 0.000 0.403 298 T N -3.089 111.463 114.554 -0.003 0.000 2.865 298 T HA 0.625 4.975 4.350 -0.000 0.000 0.294 298 T C -0.245 174.503 174.700 0.081 0.000 1.119 298 T CA -1.135 60.991 62.100 0.043 0.000 1.007 298 T CB 2.441 71.299 68.868 -0.017 0.000 1.225 298 T HN 0.092 nan 8.240 nan 0.000 0.515 299 E N -0.193 120.065 120.200 0.097 0.000 2.249 299 E HA 0.693 5.043 4.350 -0.000 0.000 0.263 299 E C -0.949 175.688 176.600 0.062 0.000 0.950 299 E CA -1.564 54.846 56.400 0.017 0.000 0.827 299 E CB 2.144 31.830 29.700 -0.023 0.000 1.220 299 E HN 0.932 nan 8.360 nan 0.000 0.411 300 A N 1.417 124.261 122.820 0.041 0.000 2.455 300 A HA 0.511 4.831 4.320 -0.000 0.000 0.300 300 A C -2.150 175.563 177.584 0.216 0.000 1.040 300 A CA -0.595 51.552 52.037 0.182 0.000 0.697 300 A CB 0.854 19.995 19.000 0.234 0.000 1.265 300 A HN 0.650 nan 8.150 nan 0.000 0.407 301 W N 2.834 124.179 121.300 0.075 0.000 2.785 301 W HA 0.607 5.267 4.660 -0.000 0.000 0.333 301 W C -1.180 175.437 176.519 0.162 0.000 1.062 301 W CA -0.647 56.749 57.345 0.086 0.000 1.233 301 W CB 2.063 31.567 29.460 0.072 0.000 1.413 301 W HN 0.931 nan 8.180 nan 0.000 0.489 302 V N 4.259 123.860 119.914 -0.521 0.000 2.487 302 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 302 V C 0.547 176.047 176.094 -0.991 0.000 1.028 302 V CA -0.216 61.781 62.300 -0.505 0.000 0.860 302 V CB 0.762 32.464 31.823 -0.201 0.000 0.991 302 V HN 0.934 nan 8.190 nan 0.000 0.427 303 A N 3.268 125.562 122.820 -0.878 0.000 2.015 303 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 303 A C 1.688 179.063 177.584 -0.349 0.000 1.163 303 A CA 1.674 53.229 52.037 -0.803 0.000 0.646 303 A CB -0.501 18.323 19.000 -0.293 0.000 0.806 303 A HN 1.104 nan 8.150 nan 0.000 0.448 304 D N -0.954 119.301 120.400 -0.242 0.000 2.347 304 D HA -0.058 4.582 4.640 -0.000 0.000 0.215 304 D C -0.298 175.948 176.300 -0.090 0.000 0.976 304 D CA 0.688 54.617 54.000 -0.119 0.000 0.884 304 D CB -0.133 40.618 40.800 -0.083 0.000 0.915 304 D HN 0.219 nan 8.370 nan 0.000 0.526 305 D N 0.378 120.696 120.400 -0.136 0.000 2.656 305 D HA 0.136 4.776 4.640 -0.000 0.000 0.303 305 D C -1.778 174.536 176.300 0.023 0.000 1.199 305 D CA -1.295 52.705 54.000 -0.001 0.000 0.797 305 D CB 1.762 42.567 40.800 0.007 0.000 1.170 305 D HN 0.042 nan 8.370 nan 0.000 0.509 306 P HA -0.042 nan 4.420 nan 0.000 0.223 306 P C 0.620 178.231 177.300 0.519 0.000 1.151 306 P CA 0.642 63.920 63.100 0.298 0.000 0.787 306 P CB 0.690 32.618 31.700 0.380 0.000 0.788 307 D N -1.529 119.000 120.400 0.214 0.000 2.349 307 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 307 D C 0.702 177.017 176.300 0.025 0.000 1.029 307 D CA 0.717 54.732 54.000 0.024 0.000 0.879 307 D CB -0.068 40.603 40.800 -0.216 0.000 0.906 307 D HN 0.374 nan 8.370 nan 0.000 0.528 308 H N -0.253 119.026 119.070 0.347 0.000 2.651 308 H HA 0.551 5.107 4.556 -0.000 0.000 0.353 308 H C -0.028 175.472 175.328 0.288 0.000 1.178 308 H CA -0.466 55.742 56.048 0.267 0.000 1.224 308 H CB 2.268 32.089 29.762 0.098 0.000 1.702 308 H HN -0.136 nan 8.280 nan 0.000 0.550 309 L N 1.941 123.319 121.223 0.259 0.000 2.409 309 L HA 0.426 4.766 4.340 -0.000 0.000 0.262 309 L C -0.552 176.233 176.870 -0.142 0.000 0.992 309 L CA -0.637 54.193 54.840 -0.016 0.000 0.817 309 L CB 2.619 44.498 42.059 -0.300 0.000 1.350 309 L HN 0.352 nan 8.230 nan 0.000 0.411 310 I N 1.990 122.435 120.570 -0.208 0.000 2.377 310 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 310 I C -0.654 175.274 176.117 -0.314 0.000 0.987 310 I CA -0.572 60.629 61.300 -0.166 0.000 1.185 310 I CB 1.122 39.091 38.000 -0.052 0.000 1.341 310 I HN 0.437 nan 8.210 nan 0.000 0.455 311 H N 7.133 126.224 119.070 0.036 0.000 2.587 311 H HA 0.316 4.872 4.556 -0.000 0.000 0.325 311 H C -0.809 174.567 175.328 0.079 0.000 1.012 311 H CA -0.766 55.288 56.048 0.011 0.000 1.213 311 H CB 2.003 31.706 29.762 -0.098 0.000 1.431 311 H HN 0.339 nan 8.280 nan 0.000 0.492 312 L N 4.443 125.783 121.223 0.194 0.000 2.387 312 L HA 0.140 4.479 4.340 -0.000 0.000 0.267 312 L C 0.275 177.402 176.870 0.429 0.000 1.197 312 L CA 0.282 55.310 54.840 0.313 0.000 1.070 312 L CB -0.531 41.577 42.059 0.082 0.000 1.349 312 L HN 0.623 nan 8.230 nan 0.000 0.422 313 N N 2.251 121.163 118.700 0.353 0.000 4.398 313 N HA 0.088 4.828 4.740 -0.000 0.000 0.166 313 N C -0.713 174.967 175.510 0.283 0.000 0.799 313 N CA 0.394 53.604 53.050 0.268 0.000 2.841 313 N CB -0.262 38.383 38.487 0.264 0.000 1.466 313 N HN 0.562 nan 8.380 nan 0.000 0.807 314 G N -0.929 108.074 108.800 0.338 0.000 2.658 314 G HA2 0.290 4.250 3.960 -0.000 0.000 0.301 314 G HA3 0.290 4.250 3.960 -0.000 0.000 0.301 314 G C 0.497 175.487 174.900 0.150 0.000 1.481 314 G CA 0.250 45.520 45.100 0.283 0.000 0.931 314 G HN 0.100 nan 8.290 nan 0.000 0.573 315 S N 0.769 116.479 115.700 0.017 0.000 2.383 315 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 315 S C 2.437 176.988 174.600 -0.082 0.000 1.030 315 S CA 2.161 60.349 58.200 -0.019 0.000 1.002 315 S CB -0.254 62.924 63.200 -0.038 0.000 0.829 315 S HN 0.781 nan 8.310 nan 0.000 0.467 316 R N -0.817 119.549 120.500 -0.224 0.000 2.237 316 R HA -0.009 4.331 4.340 -0.000 0.000 0.219 316 R C 1.014 177.074 176.300 -0.400 0.000 1.080 316 R CA 1.284 57.172 56.100 -0.353 0.000 0.995 316 R CB -0.671 29.323 30.300 -0.509 0.000 0.875 316 R HN 0.486 nan 8.270 nan 0.000 0.462 317 F N 1.320 121.266 119.950 -0.006 0.000 2.776 317 F HA 0.313 4.840 4.527 -0.000 0.000 0.300 317 F C 0.833 176.623 175.800 -0.017 0.000 1.116 317 F CA -0.555 57.437 58.000 -0.014 0.000 1.375 317 F CB 0.060 39.060 39.000 -0.001 0.000 1.109 317 F HN -0.157 nan 8.300 nan 0.000 0.585 318 L N 0.368 121.655 121.223 0.107 0.000 2.456 318 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 318 L C 0.663 177.528 176.870 -0.009 0.000 1.189 318 L CA 0.179 55.057 54.840 0.062 0.000 0.846 318 L CB 0.140 42.225 42.059 0.044 0.000 1.111 318 L HN 0.278 nan 8.230 nan 0.000 0.475 319 G N 2.639 111.411 108.800 -0.047 0.000 2.368 319 G HA2 0.254 4.214 3.960 -0.000 0.000 0.303 319 G HA3 0.254 4.214 3.960 -0.000 0.000 0.303 319 G C -3.098 171.703 174.900 -0.165 0.000 1.590 319 G CA -1.052 43.994 45.100 -0.090 0.000 0.938 319 G HN 0.352 nan 8.290 nan 0.000 0.675 320 P HA 0.271 nan 4.420 nan 0.000 0.265 320 P C -0.133 177.087 177.300 -0.134 0.000 1.193 320 P CA -0.079 62.995 63.100 -0.043 0.000 0.765 320 P CB 0.360 32.062 31.700 0.004 0.000 0.823 321 Y N 0.053 120.386 120.300 0.056 0.000 2.544 321 Y HA 0.063 4.613 4.550 -0.000 0.000 0.286 321 Y C 0.913 176.844 175.900 0.051 0.000 1.141 321 Y CA 0.691 58.828 58.100 0.061 0.000 1.299 321 Y CB 0.338 38.841 38.460 0.071 0.000 1.030 321 Y HN 0.360 nan 8.280 nan 0.000 0.543 322 E N 0.679 120.969 120.200 0.150 0.000 2.176 322 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 322 E C -0.501 176.133 176.600 0.056 0.000 0.893 322 E CA -0.672 55.786 56.400 0.098 0.000 0.761 322 E CB 2.346 32.100 29.700 0.090 0.000 1.133 322 E HN 0.084 nan 8.360 nan 0.000 0.409 323 R N 0.000 120.526 120.500 0.043 0.000 2.786 323 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 323 R CA 0.000 56.116 56.100 0.027 0.000 0.921 323 R CB 0.000 30.308 30.300 0.014 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535