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 3c6c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKVILTCAV TGNAPFNPKH PSXPITPAQI ADACVEAAKA GASVAHIHVR DATA SEQUENCE DPKTGGGSRD PVLFKEVVDR VRSSGTDIVL NLTCGLGAFL LPDPEDESKA DATA SEQUENCE LPESDVVPVA ERVKHLEDCL PEIASLDITT GNQVEGKLEF VYLNTTRTLR DATA SEQUENCE AXARRFQELG IKPELEVFSP GDILFGKQLI EEGLIDGVPL FQXVLGVLWG DATA SEQUENCE APASTETXIY QRNLIPANAQ WAAFGIGRDQ XPXXAQAALL GGNVRVGLED DATA SEQUENCE NLYLSRGVFA TNGQLVERAR TVIEHLGXSV ATPDEARDIX GLSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 R N 2.178 122.675 120.500 -0.005 0.000 2.679 3 R HA 0.271 4.611 4.340 0.000 0.000 0.268 3 R C -0.510 175.779 176.300 -0.018 0.000 1.044 3 R CA -0.028 56.064 56.100 -0.014 0.000 1.105 3 R CB 0.438 30.725 30.300 -0.021 0.000 0.989 3 R HN 0.399 nan 8.270 nan 0.000 0.447 4 K N 3.917 124.303 120.400 -0.022 0.000 2.262 4 K HA 0.187 4.507 4.320 0.000 0.000 0.282 4 K C -0.888 175.687 176.600 -0.042 0.000 1.066 4 K CA -0.481 55.790 56.287 -0.026 0.000 0.901 4 K CB 1.745 34.233 32.500 -0.020 0.000 1.089 4 K HN 0.325 nan 8.250 nan 0.000 0.476 5 V N 5.426 125.312 119.914 -0.047 0.000 2.432 5 V HA 0.264 4.384 4.120 0.000 0.000 0.275 5 V C 0.718 176.775 176.094 -0.061 0.000 1.043 5 V CA -0.751 61.508 62.300 -0.069 0.000 0.925 5 V CB 0.808 32.591 31.823 -0.068 0.000 0.985 5 V HN 0.571 nan 8.190 nan 0.000 0.466 6 I N 5.896 126.422 120.570 -0.073 0.000 2.471 6 I HA 0.249 4.419 4.170 0.000 0.000 0.286 6 I C -0.102 175.981 176.117 -0.056 0.000 1.079 6 I CA 0.240 61.506 61.300 -0.056 0.000 1.398 6 I CB 0.655 38.624 38.000 -0.053 0.000 1.403 6 I HN 0.457 nan 8.210 nan 0.000 0.530 7 L N 6.846 128.045 121.223 -0.040 0.000 2.325 7 L HA 0.470 4.810 4.340 0.000 0.000 0.281 7 L C -0.502 176.351 176.870 -0.029 0.000 1.004 7 L CA -0.165 54.653 54.840 -0.037 0.000 0.823 7 L CB 1.461 43.502 42.059 -0.031 0.000 1.236 7 L HN 0.537 nan 8.230 nan 0.000 0.415 8 T N 3.626 118.158 114.554 -0.036 0.000 2.795 8 T HA 0.217 4.567 4.350 0.000 0.000 0.282 8 T C -0.688 173.988 174.700 -0.039 0.000 0.980 8 T CA -0.252 61.829 62.100 -0.031 0.000 1.012 8 T CB 1.061 69.902 68.868 -0.045 0.000 0.936 8 T HN 0.628 nan 8.240 nan 0.000 0.457 9 C N 4.271 123.563 119.300 -0.014 0.000 2.251 9 C HA 0.739 5.199 4.460 0.000 0.000 0.323 9 C C 0.717 175.717 174.990 0.016 0.000 1.241 9 C CA -0.721 58.289 59.018 -0.013 0.000 1.601 9 C CB -1.610 26.125 27.740 -0.008 0.000 2.251 9 C HN 0.981 nan 8.230 nan 0.000 0.488 10 A N 5.629 128.448 122.820 -0.003 0.000 2.527 10 A HA 0.424 4.744 4.320 0.000 0.000 0.313 10 A C 1.009 178.606 177.584 0.023 0.000 1.410 10 A CA 0.007 52.084 52.037 0.067 0.000 1.060 10 A CB 0.089 19.083 19.000 -0.010 0.000 1.137 10 A HN 1.645 nan 8.150 nan 0.000 0.542 11 V N 0.745 120.671 119.914 0.020 0.000 2.871 11 V HA 0.039 4.159 4.120 0.000 0.000 0.256 11 V C 1.203 177.256 176.094 -0.068 0.000 1.082 11 V CA 2.340 64.624 62.300 -0.027 0.000 1.105 11 V CB -0.269 31.535 31.823 -0.032 0.000 0.713 11 V HN 0.740 nan 8.190 nan 0.000 0.473 12 T N -2.137 112.374 114.554 -0.072 0.000 3.491 12 T HA 0.450 4.800 4.350 0.000 0.000 0.284 12 T C 1.052 175.645 174.700 -0.177 0.000 0.905 12 T CA 1.374 63.395 62.100 -0.132 0.000 1.017 12 T CB 0.032 68.810 68.868 -0.151 0.000 1.202 12 T HN 1.608 nan 8.240 nan 0.000 0.518 13 G N 1.375 110.022 108.800 -0.255 0.000 2.645 13 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 13 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 13 G C 0.014 174.603 174.900 -0.517 0.000 1.322 13 G CA 0.348 45.059 45.100 -0.648 0.000 0.898 13 G HN 0.592 nan 8.290 nan 0.000 0.573 14 N N 0.199 118.626 118.700 -0.455 0.000 2.143 14 N HA 0.507 5.247 4.740 0.000 0.000 0.229 14 N C 0.701 176.146 175.510 -0.108 0.000 1.294 14 N CA 0.141 53.080 53.050 -0.184 0.000 0.883 14 N CB 0.838 39.296 38.487 -0.047 0.000 1.148 14 N HN 0.983 nan 8.380 nan 0.000 0.511 15 A N 1.902 124.667 122.820 -0.091 0.000 2.520 15 A HA 0.248 4.568 4.320 0.000 0.000 0.235 15 A C -2.082 175.496 177.584 -0.011 0.000 1.065 15 A CA -0.574 51.447 52.037 -0.028 0.000 0.764 15 A CB -0.275 18.728 19.000 0.004 0.000 1.002 15 A HN 0.012 nan 8.150 nan 0.000 0.502 16 P HA -0.024 nan 4.420 nan 0.000 0.263 16 P C -0.333 177.018 177.300 0.086 0.000 1.175 16 P CA 0.255 63.376 63.100 0.035 0.000 0.761 16 P CB 0.073 31.787 31.700 0.023 0.000 0.794 17 F N 3.937 123.844 119.950 -0.072 0.000 2.541 17 F HA 0.124 4.651 4.527 -0.000 0.000 0.378 17 F C 0.483 176.245 175.800 -0.063 0.000 1.068 17 F CA -0.849 57.098 58.000 -0.088 0.000 1.199 17 F CB -0.340 38.604 39.000 -0.093 0.000 1.091 17 F HN 0.176 nan 8.300 nan 0.000 0.555 18 N N 8.695 127.278 118.700 -0.195 0.000 2.500 18 N HA 0.327 5.067 4.740 0.000 0.000 0.236 18 N C -2.226 172.872 175.510 -0.686 0.000 1.022 18 N CA -2.527 50.311 53.050 -0.353 0.000 0.935 18 N CB 1.058 39.492 38.487 -0.087 0.000 1.147 18 N HN 0.272 nan 8.380 nan 0.000 0.512 19 P HA -0.012 nan 4.420 nan 0.000 0.239 19 P C 0.582 177.682 177.300 -0.332 0.000 1.184 19 P CA 0.792 63.339 63.100 -0.922 0.000 0.760 19 P CB 0.366 31.629 31.700 -0.729 0.000 0.884 20 K N -1.312 118.946 120.400 -0.236 0.000 2.283 20 K HA -0.106 4.214 4.320 0.000 0.000 0.202 20 K C 1.058 177.461 176.600 -0.328 0.000 1.048 20 K CA 0.434 56.670 56.287 -0.085 0.000 0.948 20 K CB -0.365 32.228 32.500 0.156 0.000 0.742 20 K HN 0.290 nan 8.250 nan 0.000 0.458 21 H N 2.377 120.981 119.070 -0.777 0.000 2.944 21 H HA 0.046 4.602 4.556 -0.000 0.000 0.278 21 H C -1.907 173.199 175.328 -0.370 0.000 1.083 21 H CA -1.877 53.518 56.048 -1.088 0.000 1.479 21 H CB 1.172 30.350 29.762 -0.974 0.000 1.486 21 H HN 0.004 nan 8.280 nan 0.000 0.493 22 P HA 0.003 nan 4.420 nan 0.000 0.249 22 P C -0.251 177.117 177.300 0.113 0.000 1.229 22 P CA 0.217 63.333 63.100 0.028 0.000 0.788 22 P CB 0.569 32.259 31.700 -0.016 0.000 1.072 26 I N -0.352 120.034 120.570 -0.306 0.000 3.366 26 I HA 0.043 4.213 4.170 0.000 0.000 0.267 26 I C 1.218 177.190 176.117 -0.242 0.000 1.149 26 I CA 0.956 62.050 61.300 -0.343 0.000 1.436 26 I CB -0.817 36.908 38.000 -0.458 0.000 1.379 26 I HN 0.535 nan 8.210 nan 0.000 0.460 27 T N -0.251 114.185 114.554 -0.197 0.000 2.868 27 T HA 0.208 4.558 4.350 0.000 0.000 0.292 27 T C -1.818 172.798 174.700 -0.140 0.000 1.028 27 T CA -1.237 60.772 62.100 -0.152 0.000 1.059 27 T CB 1.486 70.283 68.868 -0.119 0.000 0.991 27 T HN -0.131 nan 8.240 nan 0.000 0.531 28 P HA -0.027 nan 4.420 nan 0.000 0.218 28 P C 1.572 178.819 177.300 -0.088 0.000 1.148 28 P CA 1.365 64.396 63.100 -0.115 0.000 0.822 28 P CB -0.254 31.386 31.700 -0.100 0.000 0.784 29 A N -0.462 122.310 122.820 -0.079 0.000 1.898 29 A HA -0.239 4.082 4.320 0.000 0.000 0.216 29 A C 2.218 179.762 177.584 -0.067 0.000 1.181 29 A CA 1.509 53.508 52.037 -0.063 0.000 0.620 29 A CB -1.224 17.743 19.000 -0.055 0.000 0.819 29 A HN 0.179 nan 8.150 nan 0.000 0.442 30 Q N -0.567 119.182 119.800 -0.085 0.000 2.119 30 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 30 Q C 1.957 177.902 176.000 -0.091 0.000 0.972 30 Q CA 1.412 57.161 55.803 -0.090 0.000 0.847 30 Q CB -0.260 28.408 28.738 -0.117 0.000 0.903 30 Q HN 0.742 nan 8.270 nan 0.000 0.433 31 I N 0.313 120.821 120.570 -0.102 0.000 2.286 31 I HA -0.235 3.935 4.170 0.000 0.000 0.245 31 I C 2.371 178.448 176.117 -0.067 0.000 1.104 31 I CA 0.824 62.066 61.300 -0.097 0.000 1.397 31 I CB -0.349 37.580 38.000 -0.117 0.000 1.072 31 I HN 0.158 nan 8.210 nan 0.000 0.417 32 A N 0.595 123.379 122.820 -0.059 0.000 1.877 32 A HA -0.246 4.074 4.320 0.000 0.000 0.216 32 A C 1.948 179.510 177.584 -0.036 0.000 1.186 32 A CA 2.088 54.101 52.037 -0.041 0.000 0.620 32 A CB -0.632 18.346 19.000 -0.036 0.000 0.822 32 A HN 0.323 nan 8.150 nan 0.000 0.443 33 D N 0.048 120.423 120.400 -0.041 0.000 2.149 33 D HA -0.083 4.557 4.640 0.000 0.000 0.198 33 D C 2.162 178.444 176.300 -0.031 0.000 0.990 33 D CA 1.543 55.523 54.000 -0.033 0.000 0.839 33 D CB -0.361 40.418 40.800 -0.036 0.000 0.948 33 D HN 0.442 nan 8.370 nan 0.000 0.460 34 A N 0.035 122.831 122.820 -0.039 0.000 1.930 34 A HA -0.146 4.174 4.320 0.000 0.000 0.217 34 A C 2.499 180.068 177.584 -0.026 0.000 1.175 34 A CA 1.062 53.078 52.037 -0.036 0.000 0.627 34 A CB -0.776 18.192 19.000 -0.053 0.000 0.815 34 A HN 0.346 nan 8.150 nan 0.000 0.443 35 C N -1.246 118.039 119.300 -0.025 0.000 2.429 35 C HA -0.057 4.403 4.460 0.000 0.000 0.277 35 C C 2.711 177.693 174.990 -0.013 0.000 1.262 35 C CA 1.039 60.048 59.018 -0.016 0.000 1.733 35 C CB -1.221 26.510 27.740 -0.014 0.000 2.010 35 C HN 0.452 nan 8.230 nan 0.000 0.483 36 V N 0.846 120.751 119.914 -0.015 0.000 2.358 36 V HA -0.221 3.899 4.120 0.000 0.000 0.246 36 V C 2.502 178.590 176.094 -0.010 0.000 1.047 36 V CA 2.233 64.525 62.300 -0.012 0.000 1.035 36 V CB -0.778 31.037 31.823 -0.014 0.000 0.658 36 V HN 0.630 nan 8.190 nan 0.000 0.452 37 E N 0.488 120.681 120.200 -0.011 0.000 2.085 37 E HA -0.258 4.092 4.350 0.000 0.000 0.194 37 E C 2.222 178.818 176.600 -0.006 0.000 0.994 37 E CA 1.558 57.953 56.400 -0.007 0.000 0.801 37 E CB -0.222 29.474 29.700 -0.007 0.000 0.743 37 E HN 0.554 nan 8.360 nan 0.000 0.453 38 A N 1.268 124.084 122.820 -0.007 0.000 1.902 38 A HA -0.105 4.215 4.320 0.000 0.000 0.217 38 A C 2.430 180.010 177.584 -0.006 0.000 1.181 38 A CA 1.917 53.950 52.037 -0.006 0.000 0.623 38 A CB -0.851 18.145 19.000 -0.007 0.000 0.818 38 A HN 0.438 nan 8.150 nan 0.000 0.443 39 A N -0.147 122.669 122.820 -0.007 0.000 1.883 39 A HA -0.197 4.123 4.320 0.000 0.000 0.217 39 A C 2.106 179.686 177.584 -0.006 0.000 1.186 39 A CA 1.924 53.957 52.037 -0.007 0.000 0.624 39 A CB -0.474 18.521 19.000 -0.007 0.000 0.822 39 A HN 0.541 nan 8.150 nan 0.000 0.444 40 K N -0.501 119.895 120.400 -0.006 0.000 2.211 40 K HA 0.015 4.335 4.320 0.000 0.000 0.203 40 K C 1.924 178.521 176.600 -0.005 0.000 1.050 40 K CA 0.911 57.195 56.287 -0.005 0.000 0.945 40 K CB -0.213 32.284 32.500 -0.004 0.000 0.732 40 K HN 0.455 nan 8.250 nan 0.000 0.451 41 A N 0.067 122.884 122.820 -0.005 0.000 2.208 41 A HA 0.166 4.486 4.320 0.000 0.000 0.209 41 A C 1.364 178.943 177.584 -0.008 0.000 1.161 41 A CA 1.006 53.040 52.037 -0.006 0.000 0.782 41 A CB -0.006 18.991 19.000 -0.005 0.000 0.816 41 A HN 0.401 nan 8.150 nan 0.000 0.477 42 G N -2.426 106.368 108.800 -0.009 0.000 2.183 42 G HA2 0.219 4.179 3.960 0.000 0.000 0.168 42 G HA3 0.219 4.179 3.960 0.000 0.000 0.168 42 G C 0.337 175.230 174.900 -0.012 0.000 1.008 42 G CA -0.007 45.087 45.100 -0.010 0.000 0.677 42 G HN 1.392 nan 8.290 nan 0.000 0.498 43 A N 0.552 123.366 122.820 -0.011 0.000 2.498 43 A HA 0.678 4.998 4.320 0.000 0.000 0.239 43 A C 1.533 179.110 177.584 -0.010 0.000 1.068 43 A CA 1.238 53.268 52.037 -0.011 0.000 0.766 43 A CB 0.447 19.441 19.000 -0.009 0.000 1.003 43 A HN 0.958 nan 8.150 nan 0.000 0.497 44 S N 0.366 116.058 115.700 -0.012 0.000 2.406 44 S HA 0.165 4.635 4.470 0.000 0.000 0.224 44 S C 0.468 175.065 174.600 -0.006 0.000 1.030 44 S CA 0.811 59.004 58.200 -0.011 0.000 0.958 44 S CB -0.001 63.189 63.200 -0.016 0.000 0.811 44 S HN 0.604 nan 8.310 nan 0.000 0.489 45 V N 0.625 120.538 119.914 -0.002 0.000 2.841 45 V HA 0.777 4.897 4.120 0.000 0.000 0.310 45 V C -0.928 175.177 176.094 0.018 0.000 1.090 45 V CA -1.186 61.119 62.300 0.009 0.000 0.930 45 V CB 1.738 33.569 31.823 0.013 0.000 1.014 45 V HN 0.266 nan 8.190 nan 0.000 0.425 46 A N 1.640 124.477 122.820 0.028 0.000 2.287 46 A HA 0.718 5.038 4.320 0.000 0.000 0.317 46 A C -0.891 176.741 177.584 0.080 0.000 1.220 46 A CA -0.405 51.655 52.037 0.040 0.000 0.835 46 A CB 0.342 19.351 19.000 0.016 0.000 1.180 46 A HN 1.061 nan 8.150 nan 0.000 0.500 47 H N 2.320 121.392 119.070 0.003 0.000 2.552 47 H HA 0.643 5.199 4.556 0.000 0.000 0.311 47 H C -0.969 174.406 175.328 0.079 0.000 1.071 47 H CA -0.255 55.812 56.048 0.031 0.000 1.307 47 H CB 0.355 30.122 29.762 0.008 0.000 1.416 47 H HN 0.517 nan 8.280 nan 0.000 0.464 48 I N 5.998 126.364 120.570 -0.341 0.000 2.406 48 I HA 0.246 4.416 4.170 0.000 0.000 0.290 48 I C -0.150 175.888 176.117 -0.131 0.000 0.999 48 I CA -0.519 60.698 61.300 -0.138 0.000 1.124 48 I CB 1.240 39.236 38.000 -0.006 0.000 1.289 48 I HN 0.638 nan 8.210 nan 0.000 0.441 49 H N 4.406 123.388 119.070 -0.148 0.000 2.737 49 H HA 0.707 5.263 4.556 0.000 0.000 0.358 49 H C -0.793 174.348 175.328 -0.312 0.000 1.187 49 H CA -0.836 55.140 56.048 -0.121 0.000 1.221 49 H CB 2.793 32.497 29.762 -0.098 0.000 1.799 49 H HN 0.373 nan 8.280 nan 0.000 0.568 50 V N -0.441 119.232 119.914 -0.403 0.000 2.960 50 V HA 0.667 4.787 4.120 0.000 0.000 0.315 50 V C -0.266 175.658 176.094 -0.284 0.000 1.087 50 V CA -0.993 61.026 62.300 -0.468 0.000 0.982 50 V CB 2.355 33.689 31.823 -0.815 0.000 1.039 50 V HN 0.689 nan 8.190 nan 0.000 0.437 51 R N 0.754 121.107 120.500 -0.245 0.000 2.807 51 R HA 0.416 4.756 4.340 0.000 0.000 0.276 51 R C -1.055 175.138 176.300 -0.179 0.000 0.979 51 R CA -0.830 55.154 56.100 -0.193 0.000 0.928 51 R CB 1.707 31.883 30.300 -0.206 0.000 1.191 51 R HN 0.952 nan 8.270 nan 0.000 0.471 52 D N 2.958 123.274 120.400 -0.141 0.000 2.412 52 D HA 0.005 4.645 4.640 0.000 0.000 0.257 52 D C -1.613 174.614 176.300 -0.121 0.000 1.217 52 D CA -1.384 52.547 54.000 -0.115 0.000 0.897 52 D CB 1.212 41.962 40.800 -0.083 0.000 1.132 52 D HN 0.153 nan 8.370 nan 0.000 0.493 53 P HA -0.050 nan 4.420 nan 0.000 0.230 53 P C 0.852 178.090 177.300 -0.104 0.000 1.158 53 P CA 0.898 63.925 63.100 -0.123 0.000 0.769 53 P CB 0.451 32.089 31.700 -0.103 0.000 0.807 54 K N -0.560 119.792 120.400 -0.079 0.000 2.019 54 K HA -0.020 4.300 4.320 0.000 0.000 0.209 54 K C 2.079 178.652 176.600 -0.046 0.000 1.032 54 K CA 1.985 58.240 56.287 -0.053 0.000 0.947 54 K CB -0.870 31.608 32.500 -0.035 0.000 0.757 54 K HN 0.134 nan 8.250 nan 0.000 0.444 55 T N -2.266 112.266 114.554 -0.036 0.000 3.088 55 T HA 0.115 4.465 4.350 0.000 0.000 0.259 55 T C 1.423 176.137 174.700 0.023 0.000 1.122 55 T CA 0.738 62.842 62.100 0.006 0.000 1.095 55 T CB 0.172 69.041 68.868 0.002 0.000 0.930 55 T HN 0.486 nan 8.240 nan 0.000 0.508 56 G N 0.835 109.586 108.800 -0.082 0.000 2.189 56 G HA2 -0.135 3.825 3.960 0.000 0.000 0.267 56 G HA3 -0.135 3.825 3.960 0.000 0.000 0.267 56 G C 0.540 175.396 174.900 -0.073 0.000 0.975 56 G CA 0.097 45.095 45.100 -0.170 0.000 0.644 56 G HN 1.056 nan 8.290 nan 0.000 0.537 57 G N -0.040 108.735 108.800 -0.041 0.000 2.651 57 G HA2 0.615 4.575 3.960 0.000 0.000 0.260 57 G HA3 0.615 4.575 3.960 0.000 0.000 0.260 57 G C 0.936 175.786 174.900 -0.082 0.000 1.216 57 G CA 0.319 45.392 45.100 -0.047 0.000 0.913 57 G HN 1.306 nan 8.290 nan 0.000 0.535 58 G N -1.046 107.701 108.800 -0.088 0.000 2.414 58 G HA2 0.405 4.365 3.960 0.000 0.000 0.236 58 G HA3 0.405 4.365 3.960 0.000 0.000 0.236 58 G C 0.040 174.883 174.900 -0.095 0.000 1.293 58 G CA 0.769 45.812 45.100 -0.095 0.000 0.869 58 G HN 0.879 nan 8.290 nan 0.000 0.556 59 S N 0.213 115.856 115.700 -0.095 0.000 2.556 59 S HA 0.592 5.062 4.470 0.000 0.000 0.271 59 S C 0.309 174.852 174.600 -0.094 0.000 1.135 59 S CA -0.890 57.247 58.200 -0.105 0.000 0.858 59 S CB 1.245 64.357 63.200 -0.147 0.000 1.114 59 S HN 0.878 nan 8.310 nan 0.000 0.468 60 R N 1.412 121.883 120.500 -0.047 0.000 2.659 60 R HA 0.336 4.676 4.340 0.000 0.000 0.418 60 R C -0.746 175.600 176.300 0.076 0.000 1.076 60 R CA -0.616 55.511 56.100 0.046 0.000 1.093 60 R CB -0.182 30.136 30.300 0.030 0.000 1.400 60 R HN 0.420 nan 8.270 nan 0.000 0.583 61 D N 2.834 123.226 120.400 -0.013 0.000 2.412 61 D HA 0.059 4.699 4.640 0.000 0.000 0.257 61 D C -1.430 174.943 176.300 0.121 0.000 1.217 61 D CA -2.067 51.944 54.000 0.017 0.000 0.897 61 D CB 1.538 42.313 40.800 -0.042 0.000 1.132 61 D HN 0.026 nan 8.370 nan 0.000 0.493 62 P HA -0.130 nan 4.420 nan 0.000 0.219 62 P C 1.509 178.917 177.300 0.180 0.000 1.146 62 P CA 0.399 63.653 63.100 0.256 0.000 0.808 62 P CB 0.342 32.134 31.700 0.154 0.000 0.779 63 V N -0.611 119.355 119.914 0.086 0.000 2.407 63 V HA -0.212 3.908 4.120 0.000 0.000 0.248 63 V C 2.363 178.468 176.094 0.019 0.000 1.055 63 V CA 1.576 63.901 62.300 0.042 0.000 1.049 63 V CB -1.108 30.722 31.823 0.011 0.000 0.662 63 V HN 0.100 nan 8.190 nan 0.000 0.455 64 L N -1.727 119.482 121.223 -0.023 0.000 2.072 64 L HA -0.095 4.245 4.340 0.000 0.000 0.205 64 L C 2.436 179.243 176.870 -0.106 0.000 1.079 64 L CA 1.457 56.230 54.840 -0.112 0.000 0.752 64 L CB -0.616 41.309 42.059 -0.223 0.000 0.906 64 L HN 0.231 nan 8.230 nan 0.000 0.436 65 F N 0.881 120.809 119.950 -0.037 0.000 2.095 65 F HA -0.258 4.269 4.527 0.000 0.000 0.298 65 F C 2.658 178.449 175.800 -0.016 0.000 1.104 65 F CA 1.708 59.695 58.000 -0.022 0.000 1.232 65 F CB -0.402 38.614 39.000 0.027 0.000 0.987 65 F HN -0.044 nan 8.300 nan 0.000 0.475 66 K N 0.777 121.285 120.400 0.179 0.000 2.097 66 K HA -0.218 4.102 4.320 0.000 0.000 0.206 66 K C 1.990 178.615 176.600 0.042 0.000 1.049 66 K CA 1.715 58.054 56.287 0.088 0.000 0.933 66 K CB -0.413 32.123 32.500 0.061 0.000 0.717 66 K HN 0.353 nan 8.250 nan 0.000 0.442 67 E N -0.430 119.782 120.200 0.021 0.000 2.072 67 E HA -0.140 4.210 4.350 0.000 0.000 0.191 67 E C 1.740 178.333 176.600 -0.012 0.000 0.985 67 E CA 1.276 57.671 56.400 -0.007 0.000 0.801 67 E CB 0.089 29.772 29.700 -0.029 0.000 0.750 67 E HN 0.135 nan 8.360 nan 0.000 0.452 68 V N 1.194 121.101 119.914 -0.012 0.000 2.295 68 V HA -0.252 3.868 4.120 0.000 0.000 0.246 68 V C 2.613 178.710 176.094 0.005 0.000 1.049 68 V CA 1.756 64.046 62.300 -0.017 0.000 1.024 68 V CB -0.396 31.411 31.823 -0.027 0.000 0.648 68 V HN 0.468 nan 8.190 nan 0.000 0.447 69 V N -1.551 118.381 119.914 0.029 0.000 2.427 69 V HA -0.174 3.946 4.120 0.000 0.000 0.248 69 V C 2.071 178.168 176.094 0.004 0.000 1.051 69 V CA 2.184 64.496 62.300 0.020 0.000 1.048 69 V CB -0.868 30.971 31.823 0.027 0.000 0.666 69 V HN 0.434 nan 8.190 nan 0.000 0.456 70 D N 0.740 121.143 120.400 0.004 0.000 2.117 70 D HA -0.108 4.532 4.640 0.000 0.000 0.197 70 D C 2.441 178.736 176.300 -0.008 0.000 0.987 70 D CA 1.671 55.669 54.000 -0.004 0.000 0.829 70 D CB -0.286 40.512 40.800 -0.003 0.000 0.961 70 D HN 0.494 nan 8.370 nan 0.000 0.460 71 R N 0.267 120.760 120.500 -0.011 0.000 2.073 71 R HA -0.057 4.283 4.340 0.000 0.000 0.234 71 R C 2.404 178.695 176.300 -0.014 0.000 1.134 71 R CA 0.761 56.852 56.100 -0.016 0.000 0.952 71 R CB -0.430 29.857 30.300 -0.023 0.000 0.850 71 R HN 0.090 nan 8.270 nan 0.000 0.433 72 V N 0.928 120.835 119.914 -0.012 0.000 2.358 72 V HA -0.210 3.910 4.120 0.000 0.000 0.246 72 V C 2.187 178.275 176.094 -0.010 0.000 1.047 72 V CA 1.659 63.952 62.300 -0.012 0.000 1.035 72 V CB -0.467 31.351 31.823 -0.009 0.000 0.658 72 V HN 0.277 nan 8.190 nan 0.000 0.452 73 R N 0.806 121.301 120.500 -0.009 0.000 2.189 73 R HA -0.075 4.265 4.340 0.000 0.000 0.223 73 R C 2.014 178.308 176.300 -0.010 0.000 1.092 73 R CA 1.431 57.525 56.100 -0.010 0.000 0.989 73 R CB -0.227 30.067 30.300 -0.011 0.000 0.876 73 R HN 0.672 nan 8.270 nan 0.000 0.457 74 S N -0.953 114.740 115.700 -0.010 0.000 2.568 74 S HA 0.035 4.505 4.470 0.000 0.000 0.232 74 S C 1.445 176.038 174.600 -0.011 0.000 0.975 74 S CA 0.025 58.219 58.200 -0.010 0.000 0.949 74 S CB 0.690 63.884 63.200 -0.010 0.000 0.829 74 S HN 0.201 nan 8.310 nan 0.000 0.479 75 S N 0.870 116.563 115.700 -0.011 0.000 2.470 75 S HA 0.380 4.850 4.470 0.000 0.000 0.225 75 S C 1.805 176.399 174.600 -0.010 0.000 1.006 75 S CA 0.708 58.901 58.200 -0.011 0.000 0.934 75 S CB -0.727 62.465 63.200 -0.012 0.000 0.778 75 S HN 1.506 nan 8.310 nan 0.000 0.517 76 G N 0.038 108.832 108.800 -0.009 0.000 2.176 76 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 76 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 76 G C 0.118 175.014 174.900 -0.008 0.000 0.979 76 G CA 0.266 45.362 45.100 -0.008 0.000 0.641 76 G HN 0.689 nan 8.290 nan 0.000 0.530 77 T N 0.564 115.113 114.554 -0.008 0.000 2.824 77 T HA 0.531 4.881 4.350 0.000 0.000 0.282 77 T C -0.817 173.878 174.700 -0.008 0.000 0.993 77 T CA -0.161 61.934 62.100 -0.008 0.000 0.967 77 T CB 2.148 71.011 68.868 -0.008 0.000 0.960 77 T HN 0.297 nan 8.240 nan 0.000 0.441 78 D N 2.179 122.574 120.400 -0.007 0.000 2.175 78 D HA 0.688 5.328 4.640 0.000 0.000 0.248 78 D C -0.717 175.579 176.300 -0.007 0.000 1.047 78 D CA -0.412 53.584 54.000 -0.008 0.000 0.883 78 D CB 0.743 41.539 40.800 -0.008 0.000 1.180 78 D HN 0.490 nan 8.370 nan 0.000 0.438 79 I N 2.559 123.124 120.570 -0.007 0.000 2.785 79 I HA 0.220 4.390 4.170 0.000 0.000 0.293 79 I C -1.277 174.837 176.117 -0.005 0.000 1.446 79 I CA -0.885 60.412 61.300 -0.005 0.000 1.028 79 I CB 1.785 39.782 38.000 -0.004 0.000 1.349 79 I HN 0.173 nan 8.210 nan 0.000 0.438 80 V N 6.836 126.748 119.914 -0.003 0.000 2.572 80 V HA 0.171 4.291 4.120 0.000 0.000 0.291 80 V C 0.164 176.259 176.094 0.002 0.000 1.039 80 V CA 0.009 62.308 62.300 -0.003 0.000 1.055 80 V CB 0.821 32.644 31.823 -0.001 0.000 0.969 80 V HN 0.394 nan 8.190 nan 0.000 0.482 81 L N 4.743 125.964 121.223 -0.003 0.000 2.289 81 L HA 0.503 4.843 4.340 0.000 0.000 0.285 81 L C 0.119 176.990 176.870 0.002 0.000 1.049 81 L CA -0.293 54.547 54.840 -0.001 0.000 0.804 81 L CB 1.134 43.186 42.059 -0.012 0.000 1.195 81 L HN 0.627 nan 8.230 nan 0.000 0.428 82 N N 4.725 123.443 118.700 0.030 0.000 2.573 82 N HA 0.381 5.121 4.740 0.000 0.000 0.262 82 N C -1.230 174.302 175.510 0.037 0.000 1.029 82 N CA -0.362 52.730 53.050 0.071 0.000 0.882 82 N CB 0.881 39.464 38.487 0.160 0.000 1.204 82 N HN 0.502 nan 8.380 nan 0.000 0.519 83 L N 1.486 122.691 121.223 -0.030 0.000 2.326 83 L HA 0.327 4.667 4.340 0.000 0.000 0.278 83 L C 1.221 178.056 176.870 -0.059 0.000 1.092 83 L CA -0.651 54.140 54.840 -0.082 0.000 0.810 83 L CB 1.273 43.237 42.059 -0.159 0.000 1.153 83 L HN 0.389 nan 8.230 nan 0.000 0.439 84 T N 1.243 115.696 114.554 -0.168 0.000 2.928 84 T HA -0.036 4.314 4.350 0.000 0.000 0.305 84 T C 0.314 175.053 174.700 0.066 0.000 1.035 84 T CA 0.052 62.104 62.100 -0.080 0.000 1.145 84 T CB 0.184 68.721 68.868 -0.552 0.000 0.963 84 T HN 0.779 nan 8.240 nan 0.000 0.545 85 C N 4.290 123.700 119.300 0.184 0.000 3.101 85 C HA 0.542 5.002 4.460 0.000 0.000 0.253 85 C C 1.933 177.088 174.990 0.276 0.000 1.754 85 C CA -0.286 58.885 59.018 0.255 0.000 1.756 85 C CB -1.077 26.860 27.740 0.330 0.000 3.227 85 C HN 1.071 nan 8.230 nan 0.000 0.483 86 G N 1.116 110.081 108.800 0.274 0.000 2.650 86 G HA2 0.167 4.127 3.960 0.000 0.000 0.214 86 G HA3 0.167 4.127 3.960 0.000 0.000 0.214 86 G C 0.679 175.810 174.900 0.384 0.000 1.136 86 G CA 0.521 45.858 45.100 0.394 0.000 0.789 86 G HN 0.651 nan 8.290 nan 0.000 0.536 87 L N -2.035 119.328 121.223 0.233 0.000 2.483 87 L HA 0.623 4.963 4.340 0.000 0.000 0.275 87 L C 1.199 178.137 176.870 0.114 0.000 1.220 87 L CA 0.369 55.300 54.840 0.151 0.000 0.833 87 L CB 0.077 42.179 42.059 0.072 0.000 1.102 87 L HN 0.261 nan 8.230 nan 0.000 0.490 88 G N 0.962 109.809 108.800 0.078 0.000 2.160 88 G HA2 0.008 3.968 3.960 0.000 0.000 0.244 88 G HA3 0.008 3.968 3.960 0.000 0.000 0.244 88 G C 0.371 175.269 174.900 -0.004 0.000 1.022 88 G CA 0.252 45.382 45.100 0.050 0.000 0.741 88 G HN 1.504 nan 8.290 nan 0.000 0.508 89 A N -0.828 121.947 122.820 -0.074 0.000 2.609 89 A HA 0.657 4.977 4.320 0.000 0.000 0.286 89 A C 0.071 177.523 177.584 -0.220 0.000 1.138 89 A CA -0.107 51.743 52.037 -0.311 0.000 0.960 89 A CB 0.272 18.749 19.000 -0.872 0.000 1.208 89 A HN 1.199 nan 8.150 nan 0.000 0.541 90 F N 1.147 121.009 119.950 -0.147 0.000 2.375 90 F HA 0.612 5.140 4.527 0.000 0.000 0.362 90 F C -0.645 175.153 175.800 -0.004 0.000 1.129 90 F CA -1.477 56.493 58.000 -0.049 0.000 1.154 90 F CB 0.759 39.701 39.000 -0.096 0.000 1.205 90 F HN 0.094 nan 8.300 nan 0.000 0.513 91 L N 7.492 128.495 121.223 -0.367 0.000 2.313 91 L HA 0.565 4.905 4.340 0.000 0.000 0.283 91 L C -1.627 175.011 176.870 -0.387 0.000 1.013 91 L CA -0.477 54.179 54.840 -0.306 0.000 0.816 91 L CB 1.493 43.473 42.059 -0.131 0.000 1.236 91 L HN 0.592 nan 8.230 nan 0.000 0.419 92 L N 7.548 128.573 121.223 -0.331 0.000 2.384 92 L HA 0.469 4.809 4.340 0.000 0.000 0.261 92 L C -2.209 174.603 176.870 -0.098 0.000 1.024 92 L CA -1.674 53.039 54.840 -0.211 0.000 0.899 92 L CB 1.296 43.233 42.059 -0.203 0.000 1.243 92 L HN 0.478 nan 8.230 nan 0.000 0.449 93 P HA -0.041 nan 4.420 nan 0.000 0.265 93 P C -0.528 176.758 177.300 -0.024 0.000 1.193 93 P CA -0.170 62.906 63.100 -0.040 0.000 0.765 93 P CB 0.525 32.206 31.700 -0.032 0.000 0.823 94 D N 5.267 125.655 120.400 -0.019 0.000 2.382 94 D HA 0.000 4.640 4.640 0.000 0.000 0.259 94 D C -1.224 175.072 176.300 -0.006 0.000 1.224 94 D CA -1.910 52.085 54.000 -0.009 0.000 0.894 94 D CB 0.503 41.298 40.800 -0.007 0.000 1.127 94 D HN 0.209 nan 8.370 nan 0.000 0.487 95 P HA -0.113 nan 4.420 nan 0.000 0.225 95 P C 0.609 177.908 177.300 -0.001 0.000 1.148 95 P CA 0.734 63.834 63.100 0.000 0.000 0.779 95 P CB 0.529 32.233 31.700 0.006 0.000 0.780 96 E N -0.394 119.806 120.200 -0.001 0.000 2.385 96 E HA 0.004 4.354 4.350 0.000 0.000 0.194 96 E C 0.163 176.761 176.600 -0.004 0.000 1.013 96 E CA 0.769 57.168 56.400 -0.001 0.000 0.866 96 E CB -0.052 29.648 29.700 0.000 0.000 0.832 96 E HN 0.238 nan 8.360 nan 0.000 0.500 97 D N -0.203 120.194 120.400 -0.005 0.000 2.349 97 D HA 0.035 4.676 4.640 0.000 0.000 0.224 97 D C -0.165 176.129 176.300 -0.011 0.000 1.323 97 D CA -0.040 53.955 54.000 -0.008 0.000 0.917 97 D CB 0.155 40.952 40.800 -0.007 0.000 1.524 97 D HN -0.225 nan 8.370 nan 0.000 0.505 98 E N 0.442 120.635 120.200 -0.013 0.000 2.478 98 E HA -0.074 4.276 4.350 0.000 0.000 0.198 98 E C 1.541 178.130 176.600 -0.019 0.000 1.046 98 E CA 0.685 57.075 56.400 -0.017 0.000 0.870 98 E CB 0.278 29.968 29.700 -0.018 0.000 0.818 98 E HN 0.481 nan 8.360 nan 0.000 0.527 99 S N 0.441 116.131 115.700 -0.016 0.000 2.481 99 S HA -0.030 4.440 4.470 0.000 0.000 0.231 99 S C 0.719 175.309 174.600 -0.017 0.000 0.996 99 S CA 0.385 58.575 58.200 -0.016 0.000 0.942 99 S CB 0.041 63.233 63.200 -0.013 0.000 0.768 99 S HN 0.003 nan 8.310 nan 0.000 0.520 100 K N 1.256 121.646 120.400 -0.016 0.000 2.221 100 K HA 0.684 5.004 4.320 0.000 0.000 0.258 100 K C -0.933 175.655 176.600 -0.021 0.000 0.944 100 K CA -0.498 55.780 56.287 -0.015 0.000 0.823 100 K CB 1.895 34.389 32.500 -0.010 0.000 1.113 100 K HN 0.201 nan 8.250 nan 0.000 0.431 101 A N 4.013 126.819 122.820 -0.023 0.000 2.320 101 A HA 0.309 4.629 4.320 0.000 0.000 0.287 101 A C 0.041 177.613 177.584 -0.021 0.000 1.181 101 A CA -0.610 51.408 52.037 -0.031 0.000 0.831 101 A CB -0.022 18.957 19.000 -0.035 0.000 1.102 101 A HN 0.715 nan 8.150 nan 0.000 0.513 102 L N 3.581 124.790 121.223 -0.024 0.000 2.483 102 L HA 0.078 4.418 4.340 0.000 0.000 0.275 102 L C -1.161 175.712 176.870 0.005 0.000 1.220 102 L CA -1.205 53.632 54.840 -0.006 0.000 0.833 102 L CB 0.480 42.538 42.059 -0.002 0.000 1.102 102 L HN 0.546 nan 8.230 nan 0.000 0.490 103 P HA -0.133 nan 4.420 nan 0.000 0.219 103 P C 1.137 178.465 177.300 0.047 0.000 1.146 103 P CA 0.709 63.825 63.100 0.026 0.000 0.808 103 P CB 0.204 31.918 31.700 0.024 0.000 0.779 104 E N -0.822 119.416 120.200 0.064 0.000 2.516 104 E HA 0.022 4.372 4.350 0.000 0.000 0.199 104 E C 0.846 177.566 176.600 0.199 0.000 1.069 104 E CA 0.156 56.627 56.400 0.119 0.000 0.876 104 E CB -0.877 28.906 29.700 0.138 0.000 0.843 104 E HN 0.389 nan 8.360 nan 0.000 0.530 105 S N 1.472 117.233 115.700 0.101 0.000 2.579 105 S HA 0.198 4.668 4.470 0.000 0.000 0.275 105 S C 0.116 174.820 174.600 0.173 0.000 1.345 105 S CA -0.257 57.987 58.200 0.074 0.000 1.031 105 S CB 0.555 63.729 63.200 -0.044 0.000 0.892 105 S HN 0.298 nan 8.310 nan 0.000 0.529 106 D N 1.752 122.307 120.400 0.259 0.000 2.400 106 D HA 0.337 4.977 4.640 0.000 0.000 0.272 106 D C -1.423 174.943 176.300 0.110 0.000 1.220 106 D CA -0.298 53.803 54.000 0.168 0.000 0.897 106 D CB 0.461 41.357 40.800 0.161 0.000 1.134 106 D HN 0.166 nan 8.370 nan 0.000 0.507 107 V N 3.461 123.406 119.914 0.050 0.000 2.313 107 V HA 0.504 4.624 4.120 0.000 0.000 0.278 107 V C 0.294 176.398 176.094 0.015 0.000 1.017 107 V CA -0.748 61.559 62.300 0.013 0.000 0.823 107 V CB 1.210 33.023 31.823 -0.017 0.000 1.010 107 V HN 0.376 nan 8.190 nan 0.000 0.443 108 V N 3.823 123.748 119.914 0.019 0.000 3.001 108 V HA 0.812 4.932 4.120 0.000 0.000 0.314 108 V C -2.778 173.331 176.094 0.026 0.000 1.099 108 V CA -2.757 59.558 62.300 0.025 0.000 0.989 108 V CB 2.065 33.908 31.823 0.034 0.000 1.040 108 V HN 0.586 nan 8.190 nan 0.000 0.434 109 P HA 0.319 nan 4.420 nan 0.000 0.272 109 P C 1.081 178.405 177.300 0.040 0.000 1.240 109 P CA -0.223 62.894 63.100 0.028 0.000 0.791 109 P CB 0.872 32.586 31.700 0.024 0.000 0.978 110 V N 1.220 121.159 119.914 0.042 0.000 2.282 110 V HA -0.330 3.790 4.120 0.000 0.000 0.249 110 V C 2.327 178.457 176.094 0.060 0.000 1.057 110 V CA 2.825 65.159 62.300 0.056 0.000 1.032 110 V CB -1.651 30.202 31.823 0.051 0.000 0.645 110 V HN 0.698 nan 8.190 nan 0.000 0.447 111 A N -1.068 121.778 122.820 0.045 0.000 1.933 111 A HA -0.265 4.055 4.320 0.000 0.000 0.218 111 A C 2.297 179.906 177.584 0.043 0.000 1.175 111 A CA 1.998 54.058 52.037 0.038 0.000 0.628 111 A CB -0.441 18.576 19.000 0.028 0.000 0.814 111 A HN 0.634 nan 8.150 nan 0.000 0.444 112 E N -0.567 119.662 120.200 0.047 0.000 2.112 112 E HA -0.099 4.251 4.350 0.000 0.000 0.190 112 E C 2.227 178.875 176.600 0.080 0.000 0.979 112 E CA 0.346 56.778 56.400 0.054 0.000 0.814 112 E CB -0.045 29.682 29.700 0.045 0.000 0.762 112 E HN 0.551 nan 8.360 nan 0.000 0.460 113 R N 0.054 120.607 120.500 0.088 0.000 2.127 113 R HA -0.118 4.222 4.340 0.000 0.000 0.238 113 R C 2.245 178.650 176.300 0.175 0.000 1.134 113 R CA 1.487 57.663 56.100 0.128 0.000 0.975 113 R CB -0.073 30.303 30.300 0.125 0.000 0.865 113 R HN 0.212 nan 8.270 nan 0.000 0.447 114 V N -1.888 118.088 119.914 0.102 0.000 3.621 114 V HA 0.137 4.257 4.120 0.000 0.000 0.285 114 V C 1.731 177.782 176.094 -0.071 0.000 1.346 114 V CA 0.212 62.511 62.300 -0.003 0.000 1.104 114 V CB 0.495 32.331 31.823 0.022 0.000 0.913 114 V HN -0.055 nan 8.190 nan 0.000 0.432 115 K N 2.828 123.254 120.400 0.043 0.000 2.044 115 K HA -0.259 4.061 4.320 0.000 0.000 0.210 115 K C 2.233 178.828 176.600 -0.009 0.000 1.049 115 K CA 2.660 58.963 56.287 0.026 0.000 0.927 115 K CB -0.846 31.692 32.500 0.064 0.000 0.713 115 K HN 0.842 nan 8.250 nan 0.000 0.443 116 H N 0.214 119.203 119.070 -0.136 0.000 2.456 116 H HA -0.060 4.496 4.556 0.000 0.000 0.296 116 H C 1.952 177.128 175.328 -0.253 0.000 1.079 116 H CA 1.523 57.446 56.048 -0.208 0.000 1.322 116 H CB -0.578 28.927 29.762 -0.429 0.000 1.388 116 H HN 0.250 nan 8.280 nan 0.000 0.538 117 L N 0.540 121.285 121.223 -0.797 0.000 2.109 117 L HA -0.085 4.255 4.340 0.000 0.000 0.207 117 L C 2.614 179.278 176.870 -0.345 0.000 1.086 117 L CA 1.200 55.646 54.840 -0.657 0.000 0.760 117 L CB -0.331 41.290 42.059 -0.730 0.000 0.910 117 L HN 0.244 nan 8.230 nan 0.000 0.437 118 E N 0.211 120.264 120.200 -0.244 0.000 2.110 118 E HA -0.216 4.135 4.350 0.000 0.000 0.193 118 E C 1.600 178.135 176.600 -0.108 0.000 0.988 118 E CA 1.330 57.645 56.400 -0.141 0.000 0.804 118 E CB 0.008 29.655 29.700 -0.089 0.000 0.745 118 E HN 0.463 nan 8.360 nan 0.000 0.458 119 D N -0.456 119.886 120.400 -0.097 0.000 2.162 119 D HA -0.049 4.591 4.640 0.000 0.000 0.203 119 D C 1.715 177.981 176.300 -0.058 0.000 0.967 119 D CA 0.748 54.717 54.000 -0.051 0.000 0.840 119 D CB -0.094 40.700 40.800 -0.010 0.000 0.972 119 D HN 0.207 nan 8.370 nan 0.000 0.482 120 C N -0.242 119.002 119.300 -0.094 0.000 2.611 120 C HA 0.281 4.741 4.460 0.000 0.000 0.282 120 C C 1.067 175.997 174.990 -0.101 0.000 1.321 120 C CA -0.438 58.534 59.018 -0.078 0.000 1.747 120 C CB -0.272 27.426 27.740 -0.071 0.000 2.124 120 C HN 0.368 nan 8.230 nan 0.000 0.531 121 L N 1.041 122.175 121.223 -0.148 0.000 3.795 121 L HA -0.138 4.202 4.340 0.000 0.000 0.489 121 L C -1.949 174.844 176.870 -0.129 0.000 1.259 121 L CA -0.440 54.313 54.840 -0.145 0.000 0.765 121 L CB -1.679 40.320 42.059 -0.100 0.000 1.519 121 L HN 0.329 nan 8.230 nan 0.000 0.842 122 P HA 0.042 nan 4.420 nan 0.000 0.272 122 P C 0.663 177.896 177.300 -0.112 0.000 1.240 122 P CA -0.108 62.921 63.100 -0.119 0.000 0.791 122 P CB 0.712 32.330 31.700 -0.136 0.000 0.978 123 E N -0.324 119.833 120.200 -0.071 0.000 2.152 123 E HA 0.020 4.370 4.350 0.000 0.000 0.192 123 E C 0.424 176.993 176.600 -0.052 0.000 0.983 123 E CA 0.816 57.184 56.400 -0.054 0.000 0.818 123 E CB -0.019 29.664 29.700 -0.029 0.000 0.758 123 E HN 0.424 nan 8.360 nan 0.000 0.467 124 I N -0.367 120.172 120.570 -0.052 0.000 2.730 124 I HA 0.512 4.682 4.170 0.000 0.000 0.298 124 I C -0.998 175.090 176.117 -0.049 0.000 1.089 124 I CA -1.027 60.261 61.300 -0.020 0.000 1.041 124 I CB 2.300 40.316 38.000 0.027 0.000 1.235 124 I HN -0.156 nan 8.210 nan 0.000 0.423 125 A N 2.719 125.533 122.820 -0.009 0.000 2.515 125 A HA 0.746 5.066 4.320 0.000 0.000 0.298 125 A C -0.617 177.120 177.584 0.255 0.000 1.059 125 A CA -0.598 51.453 52.037 0.025 0.000 0.698 125 A CB 1.790 20.616 19.000 -0.290 0.000 1.289 125 A HN 0.699 nan 8.150 nan 0.000 0.404 126 S N 0.848 116.706 115.700 0.263 0.000 2.513 126 S HA 0.638 5.108 4.470 0.000 0.000 0.276 126 S C -0.666 174.112 174.600 0.296 0.000 1.254 126 S CA -0.363 58.000 58.200 0.271 0.000 1.053 126 S CB 0.892 64.276 63.200 0.307 0.000 0.958 126 S HN 1.234 nan 8.310 nan 0.000 0.491 127 L N 2.759 124.114 121.223 0.219 0.000 2.372 127 L HA 0.512 4.852 4.340 0.000 0.000 0.273 127 L C -1.572 175.401 176.870 0.171 0.000 0.989 127 L CA -0.312 54.627 54.840 0.164 0.000 0.841 127 L CB 1.653 43.696 42.059 -0.027 0.000 1.225 127 L HN 0.653 nan 8.230 nan 0.000 0.414 128 D N 5.800 126.349 120.400 0.248 0.000 2.393 128 D HA 0.246 4.886 4.640 0.000 0.000 0.232 128 D C 0.745 177.210 176.300 0.274 0.000 1.192 128 D CA 0.275 54.432 54.000 0.263 0.000 0.882 128 D CB 0.673 41.546 40.800 0.121 0.000 1.038 128 D HN 0.539 nan 8.370 nan 0.000 0.499 129 I N -0.031 120.690 120.570 0.252 0.000 2.664 129 I HA 0.283 4.453 4.170 0.000 0.000 0.291 129 I C 0.085 176.350 176.117 0.247 0.000 1.120 129 I CA -0.150 61.309 61.300 0.264 0.000 1.503 129 I CB 0.007 38.176 38.000 0.282 0.000 1.506 129 I HN -0.056 nan 8.210 nan 0.000 0.621 130 T N 1.160 115.837 114.554 0.203 0.000 2.889 130 T HA 0.475 4.825 4.350 0.000 0.000 0.315 130 T C -0.705 174.081 174.700 0.143 0.000 1.291 130 T CA -0.207 61.966 62.100 0.121 0.000 1.028 130 T CB 2.193 71.096 68.868 0.058 0.000 1.235 130 T HN 0.335 nan 8.240 nan 0.000 0.491 131 T N 1.966 116.555 114.554 0.059 0.000 2.848 131 T HA 0.814 5.164 4.350 0.000 0.000 0.285 131 T C -0.249 174.453 174.700 0.004 0.000 0.995 131 T CA -0.303 61.835 62.100 0.063 0.000 0.970 131 T CB 1.376 70.248 68.868 0.006 0.000 0.976 131 T HN 1.058 nan 8.240 nan 0.000 0.441 132 G N 2.121 110.920 108.800 -0.002 0.000 2.466 132 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 132 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 132 G C -1.679 173.173 174.900 -0.079 0.000 1.460 132 G CA -0.980 44.090 45.100 -0.050 0.000 0.791 132 G HN 0.504 nan 8.290 nan 0.000 0.505 133 N N 1.405 120.077 118.700 -0.047 0.000 2.452 133 N HA 0.247 4.987 4.740 0.000 0.000 0.266 133 N C -0.062 175.407 175.510 -0.067 0.000 1.175 133 N CA 0.344 53.379 53.050 -0.026 0.000 0.945 133 N CB 0.974 39.510 38.487 0.082 0.000 1.063 133 N HN 0.505 nan 8.380 nan 0.000 0.472 134 Q N 0.563 120.137 119.800 -0.376 0.000 2.458 134 Q HA 0.664 5.004 4.340 0.000 0.000 0.282 134 Q C -0.946 174.729 176.000 -0.541 0.000 1.106 134 Q CA -0.991 54.458 55.803 -0.590 0.000 0.814 134 Q CB 2.577 30.759 28.738 -0.926 0.000 1.425 134 Q HN 0.189 nan 8.270 nan 0.000 0.437 135 V N 0.634 120.361 119.914 -0.311 0.000 2.686 135 V HA 0.351 4.471 4.120 0.000 0.000 0.306 135 V C -0.887 175.286 176.094 0.132 0.000 1.065 135 V CA -0.676 61.592 62.300 -0.053 0.000 0.894 135 V CB 1.968 33.663 31.823 -0.214 0.000 1.004 135 V HN 0.768 nan 8.190 nan 0.000 0.424 136 E N 3.114 123.499 120.200 0.308 0.000 2.235 136 E HA 0.554 4.904 4.350 0.000 0.000 0.252 136 E C 0.738 177.429 176.600 0.152 0.000 0.886 136 E CA 0.508 57.048 56.400 0.233 0.000 0.767 136 E CB 1.312 31.178 29.700 0.277 0.000 1.205 136 E HN 1.032 nan 8.360 nan 0.000 0.421 137 G N 3.692 112.549 108.800 0.095 0.000 2.601 137 G HA2 -0.494 3.466 3.960 0.000 0.000 0.306 137 G HA3 -0.494 3.466 3.960 0.000 0.000 0.306 137 G C 0.899 175.846 174.900 0.079 0.000 1.172 137 G CA 0.778 45.924 45.100 0.076 0.000 0.966 137 G HN 0.725 nan 8.290 nan 0.000 0.542 138 K N -0.647 119.807 120.400 0.091 0.000 2.358 138 K HA 0.732 5.052 4.320 0.000 0.000 0.197 138 K C 0.981 177.659 176.600 0.130 0.000 1.025 138 K CA 1.170 57.514 56.287 0.096 0.000 1.104 138 K CB 0.340 32.888 32.500 0.079 0.000 0.855 138 K HN 1.382 nan 8.250 nan 0.000 0.531 139 L N 2.743 124.064 121.223 0.164 0.000 2.278 139 L HA 0.296 4.636 4.340 0.000 0.000 0.287 139 L C -0.602 176.472 176.870 0.341 0.000 1.072 139 L CA -0.410 54.571 54.840 0.235 0.000 0.819 139 L CB 0.881 43.082 42.059 0.237 0.000 1.176 139 L HN 0.277 nan 8.230 nan 0.000 0.435 140 E N 6.046 126.423 120.200 0.296 0.000 2.174 140 E HA 0.477 4.827 4.350 0.000 0.000 0.282 140 E C -1.137 175.667 176.600 0.341 0.000 0.992 140 E CA -0.248 56.313 56.400 0.270 0.000 0.803 140 E CB 1.472 31.287 29.700 0.192 0.000 1.090 140 E HN 0.543 nan 8.360 nan 0.000 0.396 141 F N -0.891 119.122 119.950 0.105 0.000 2.923 141 F HA 0.619 5.146 4.527 0.000 0.000 0.323 141 F C -1.440 174.376 175.800 0.027 0.000 1.189 141 F CA -1.263 56.745 58.000 0.013 0.000 0.930 141 F CB 0.628 39.616 39.000 -0.019 0.000 1.414 141 F HN 0.045 nan 8.300 nan 0.000 0.496 142 V N 1.471 121.421 119.914 0.061 0.000 2.448 142 V HA 0.291 4.411 4.120 0.000 0.000 0.295 142 V C -1.407 174.796 176.094 0.182 0.000 1.025 142 V CA -0.687 61.612 62.300 -0.002 0.000 0.859 142 V CB 1.365 33.176 31.823 -0.019 0.000 0.988 142 V HN 0.749 nan 8.190 nan 0.000 0.431 143 Y N 5.500 125.810 120.300 0.016 0.000 2.404 143 Y HA 0.559 5.109 4.550 0.000 0.000 0.344 143 Y C -0.331 175.590 175.900 0.034 0.000 0.995 143 Y CA -0.375 57.796 58.100 0.119 0.000 1.201 143 Y CB 1.306 39.799 38.460 0.054 0.000 1.151 143 Y HN 0.578 nan 8.280 nan 0.000 0.517 144 L N 7.455 128.555 121.223 -0.205 0.000 2.337 144 L HA 0.463 4.803 4.340 0.000 0.000 0.269 144 L C -1.472 175.304 176.870 -0.157 0.000 1.018 144 L CA -0.091 54.675 54.840 -0.123 0.000 0.876 144 L CB 0.200 42.202 42.059 -0.096 0.000 1.236 144 L HN 0.592 nan 8.230 nan 0.000 0.436 145 N N 2.389 121.067 118.700 -0.038 0.000 2.682 145 N HA 0.258 4.998 4.740 0.000 0.000 0.252 145 N C -0.597 174.905 175.510 -0.015 0.000 1.081 145 N CA -0.204 52.853 53.050 0.011 0.000 0.844 145 N CB 1.264 39.850 38.487 0.165 0.000 1.167 145 N HN 0.648 nan 8.380 nan 0.000 0.523 146 T N -1.670 112.861 114.554 -0.039 0.000 2.900 146 T HA 0.021 4.371 4.350 0.000 0.000 0.307 146 T C 1.758 176.402 174.700 -0.093 0.000 1.065 146 T CA -0.076 61.982 62.100 -0.071 0.000 1.105 146 T CB 0.678 69.518 68.868 -0.047 0.000 0.979 146 T HN 0.468 nan 8.240 nan 0.000 0.544 147 T N -0.327 114.114 114.554 -0.190 0.000 2.881 147 T HA -0.168 4.183 4.350 0.000 0.000 0.270 147 T C 1.861 176.584 174.700 0.040 0.000 1.068 147 T CA 0.942 62.899 62.100 -0.238 0.000 1.131 147 T CB -0.336 68.260 68.868 -0.453 0.000 0.871 147 T HN 0.728 nan 8.240 nan 0.000 0.479 148 R N 0.928 121.433 120.500 0.008 0.000 2.066 148 R HA -0.078 4.262 4.340 0.000 0.000 0.232 148 R C 2.442 178.767 176.300 0.041 0.000 1.131 148 R CA 1.820 57.941 56.100 0.035 0.000 0.955 148 R CB -0.803 29.504 30.300 0.013 0.000 0.851 148 R HN 0.371 nan 8.270 nan 0.000 0.432 149 T N 1.496 116.065 114.554 0.026 0.000 2.788 149 T HA -0.076 4.274 4.350 0.000 0.000 0.268 149 T C 1.755 176.482 174.700 0.044 0.000 1.044 149 T CA 1.262 63.380 62.100 0.030 0.000 1.139 149 T CB -0.076 68.803 68.868 0.018 0.000 0.867 149 T HN 0.172 nan 8.240 nan 0.000 0.454 150 L N 0.221 121.489 121.223 0.075 0.000 2.093 150 L HA -0.043 4.297 4.340 0.000 0.000 0.208 150 L C 2.855 179.772 176.870 0.077 0.000 1.085 150 L CA 1.280 56.185 54.840 0.109 0.000 0.755 150 L CB -0.417 41.805 42.059 0.272 0.000 0.904 150 L HN 0.147 nan 8.230 nan 0.000 0.435 151 R N 0.141 120.715 120.500 0.123 0.000 2.081 151 R HA -0.030 4.310 4.340 0.000 0.000 0.235 151 R C 1.293 177.601 176.300 0.013 0.000 1.131 151 R CA 0.804 56.944 56.100 0.065 0.000 0.960 151 R CB -0.375 29.982 30.300 0.094 0.000 0.856 151 R HN 0.320 nan 8.270 nan 0.000 0.436 155 R N 0.156 120.637 120.500 -0.032 0.000 2.081 155 R HA -0.087 4.253 4.340 0.000 0.000 0.235 155 R C 2.156 178.495 176.300 0.066 0.000 1.131 155 R CA 1.604 57.715 56.100 0.017 0.000 0.960 155 R CB -0.161 30.147 30.300 0.013 0.000 0.856 155 R HN 0.344 nan 8.270 nan 0.000 0.436 156 R N -0.227 120.336 120.500 0.104 0.000 2.081 156 R HA -0.117 4.223 4.340 0.000 0.000 0.235 156 R C 2.113 178.547 176.300 0.223 0.000 1.131 156 R CA 1.207 57.396 56.100 0.150 0.000 0.960 156 R CB -0.715 29.685 30.300 0.168 0.000 0.856 156 R HN 0.240 nan 8.270 nan 0.000 0.436 157 F N 1.633 121.563 119.950 -0.033 0.000 2.134 157 F HA -0.126 4.401 4.527 0.000 0.000 0.299 157 F C 2.532 178.310 175.800 -0.038 0.000 1.097 157 F CA 0.965 58.939 58.000 -0.043 0.000 1.264 157 F CB -0.806 38.170 39.000 -0.040 0.000 1.001 157 F HN 0.090 nan 8.300 nan 0.000 0.479 158 Q N -0.042 119.860 119.800 0.170 0.000 2.050 158 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 158 Q C 2.121 178.149 176.000 0.047 0.000 0.980 158 Q CA 1.853 57.703 55.803 0.079 0.000 0.840 158 Q CB -0.333 28.432 28.738 0.046 0.000 0.898 158 Q HN 0.488 nan 8.270 nan 0.000 0.424 159 E N 0.390 120.618 120.200 0.046 0.000 2.118 159 E HA -0.170 4.180 4.350 0.000 0.000 0.195 159 E C 1.792 178.393 176.600 0.002 0.000 0.992 159 E CA 0.866 57.279 56.400 0.022 0.000 0.804 159 E CB -0.003 29.711 29.700 0.023 0.000 0.741 159 E HN 0.308 nan 8.360 nan 0.000 0.458 160 L N -0.739 120.480 121.223 -0.006 0.000 2.492 160 L HA 0.117 4.458 4.340 0.000 0.000 0.223 160 L C 1.290 178.126 176.870 -0.057 0.000 1.132 160 L CA 0.344 55.154 54.840 -0.050 0.000 0.850 160 L CB 0.091 42.086 42.059 -0.107 0.000 0.966 160 L HN 0.307 nan 8.230 nan 0.000 0.454 161 G N 1.149 109.933 108.800 -0.028 0.000 2.160 161 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 161 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 161 G C 0.060 174.935 174.900 -0.042 0.000 1.022 161 G CA -0.105 44.980 45.100 -0.025 0.000 0.741 161 G HN 0.294 nan 8.290 nan 0.000 0.508 162 I N 0.050 120.584 120.570 -0.060 0.000 2.359 162 I HA 0.353 4.523 4.170 0.000 0.000 0.294 162 I C 0.590 176.721 176.117 0.024 0.000 0.987 162 I CA -0.826 60.410 61.300 -0.107 0.000 1.225 162 I CB 1.722 39.514 38.000 -0.346 0.000 1.366 162 I HN 0.039 nan 8.210 nan 0.000 0.466 163 K N 8.340 128.759 120.400 0.033 0.000 2.276 163 K HA 0.359 4.679 4.320 0.000 0.000 0.285 163 K C -2.398 174.309 176.600 0.179 0.000 1.062 163 K CA -1.568 54.775 56.287 0.093 0.000 0.918 163 K CB 0.918 33.445 32.500 0.045 0.000 1.055 163 K HN 0.227 nan 8.250 nan 0.000 0.477 164 P HA 0.060 nan 4.420 nan 0.000 0.280 164 P C -1.226 176.123 177.300 0.081 0.000 1.244 164 P CA -0.165 63.088 63.100 0.254 0.000 0.784 164 P CB 0.963 32.682 31.700 0.033 0.000 0.913 165 E N 3.286 123.547 120.200 0.103 0.000 2.044 165 E HA 0.229 4.579 4.350 0.000 0.000 0.282 165 E C -0.518 176.090 176.600 0.013 0.000 1.031 165 E CA -0.573 55.853 56.400 0.044 0.000 0.824 165 E CB 0.080 29.821 29.700 0.069 0.000 1.076 165 E HN 0.424 nan 8.360 nan 0.000 0.395 166 L N 5.451 126.614 121.223 -0.100 0.000 2.342 166 L HA 0.172 4.512 4.340 0.000 0.000 0.285 166 L C 0.132 176.996 176.870 -0.010 0.000 1.095 166 L CA -0.364 54.392 54.840 -0.139 0.000 0.843 166 L CB 0.291 42.069 42.059 -0.468 0.000 1.201 166 L HN 0.393 nan 8.230 nan 0.000 0.445 167 E N 4.315 124.555 120.200 0.067 0.000 2.194 167 E HA 0.323 4.673 4.350 0.000 0.000 0.284 167 E C -0.290 176.372 176.600 0.103 0.000 1.035 167 E CA -0.320 56.122 56.400 0.071 0.000 0.836 167 E CB 2.082 31.846 29.700 0.107 0.000 1.070 167 E HN 0.355 nan 8.360 nan 0.000 0.401 168 V N 0.094 120.006 119.914 -0.004 0.000 2.604 168 V HA 0.505 4.625 4.120 0.000 0.000 0.305 168 V C -0.282 175.729 176.094 -0.138 0.000 1.043 168 V CA -0.740 61.609 62.300 0.082 0.000 0.888 168 V CB 1.036 32.959 31.823 0.166 0.000 0.995 168 V HN 0.514 nan 8.190 nan 0.000 0.429 169 F N 2.426 122.397 119.950 0.034 0.000 2.706 169 F HA 0.533 5.060 4.527 0.000 0.000 0.313 169 F C 1.048 176.864 175.800 0.027 0.000 1.096 169 F CA 0.485 58.489 58.000 0.006 0.000 1.219 169 F CB 0.663 39.658 39.000 -0.009 0.000 1.051 169 F HN 0.897 nan 8.300 nan 0.000 0.568 170 S N -1.564 114.253 115.700 0.195 0.000 2.615 170 S HA 0.366 4.836 4.470 0.000 0.000 0.268 170 S C -2.586 172.085 174.600 0.118 0.000 1.146 170 S CA -1.006 57.286 58.200 0.154 0.000 0.818 170 S CB 1.725 65.018 63.200 0.156 0.000 1.111 170 S HN -0.240 nan 8.310 nan 0.000 0.465 171 P HA 0.084 nan 4.420 nan 0.000 0.217 171 P C 1.663 179.007 177.300 0.074 0.000 1.151 171 P CA 1.834 64.970 63.100 0.059 0.000 0.828 171 P CB -0.667 31.122 31.700 0.147 0.000 0.788 172 G N 0.685 109.548 108.800 0.106 0.000 2.440 172 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 172 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 172 G C 1.213 176.205 174.900 0.153 0.000 1.154 172 G CA 0.917 46.084 45.100 0.112 0.000 0.767 172 G HN 0.163 nan 8.290 nan 0.000 0.552 173 D N 0.608 121.110 120.400 0.169 0.000 2.117 173 D HA -0.071 4.569 4.640 0.000 0.000 0.197 173 D C 2.532 178.988 176.300 0.261 0.000 0.987 173 D CA 0.464 54.603 54.000 0.231 0.000 0.829 173 D CB -0.220 40.727 40.800 0.245 0.000 0.961 173 D HN 0.389 nan 8.370 nan 0.000 0.460 174 I N 0.550 121.234 120.570 0.190 0.000 2.226 174 I HA -0.235 3.935 4.170 0.000 0.000 0.245 174 I C 2.370 178.585 176.117 0.163 0.000 1.100 174 I CA 0.678 62.086 61.300 0.179 0.000 1.374 174 I CB -0.177 37.803 38.000 -0.033 0.000 1.057 174 I HN -0.000 nan 8.210 nan 0.000 0.413 175 L N -0.419 120.876 121.223 0.120 0.000 2.042 175 L HA -0.244 4.096 4.340 0.000 0.000 0.210 175 L C 2.602 179.571 176.870 0.164 0.000 1.076 175 L CA 1.419 56.324 54.840 0.109 0.000 0.749 175 L CB -0.657 41.461 42.059 0.099 0.000 0.893 175 L HN 0.236 nan 8.230 nan 0.000 0.432 176 F N 1.072 121.073 119.950 0.085 0.000 2.186 176 F HA -0.044 4.483 4.527 0.000 0.000 0.299 176 F C 2.230 178.082 175.800 0.086 0.000 1.090 176 F CA 1.161 59.205 58.000 0.073 0.000 1.307 176 F CB -0.671 38.367 39.000 0.064 0.000 1.019 176 F HN -0.041 nan 8.300 nan 0.000 0.489 177 G N 0.434 109.256 108.800 0.037 0.000 2.440 177 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 177 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 177 G C 1.809 176.714 174.900 0.009 0.000 1.154 177 G CA 0.857 45.942 45.100 -0.025 0.000 0.767 177 G HN 0.340 nan 8.290 nan 0.000 0.552 178 K N -0.292 120.181 120.400 0.121 0.000 2.148 178 K HA -0.084 4.236 4.320 0.000 0.000 0.204 178 K C 2.535 179.113 176.600 -0.037 0.000 1.050 178 K CA 1.244 57.576 56.287 0.076 0.000 0.942 178 K CB -0.054 32.474 32.500 0.046 0.000 0.724 178 K HN 0.301 nan 8.250 nan 0.000 0.446 179 Q N 1.415 121.143 119.800 -0.119 0.000 2.079 179 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 179 Q C 1.858 177.713 176.000 -0.243 0.000 0.974 179 Q CA 1.237 56.945 55.803 -0.158 0.000 0.840 179 Q CB -0.164 28.492 28.738 -0.136 0.000 0.898 179 Q HN 0.253 nan 8.270 nan 0.000 0.430 180 L N -0.295 120.675 121.223 -0.423 0.000 2.079 180 L HA -0.192 4.148 4.340 0.000 0.000 0.210 180 L C 2.283 179.050 176.870 -0.172 0.000 1.081 180 L CA 1.121 55.754 54.840 -0.345 0.000 0.752 180 L CB -0.425 41.383 42.059 -0.419 0.000 0.896 180 L HN 0.305 nan 8.230 nan 0.000 0.433 181 I N -0.970 119.528 120.570 -0.120 0.000 2.252 181 I HA -0.224 3.946 4.170 0.000 0.000 0.245 181 I C 2.666 178.760 176.117 -0.039 0.000 1.102 181 I CA 0.878 62.148 61.300 -0.051 0.000 1.385 181 I CB -0.306 37.701 38.000 0.012 0.000 1.064 181 I HN 0.242 nan 8.210 nan 0.000 0.414 182 E N 1.144 121.318 120.200 -0.043 0.000 2.070 182 E HA -0.262 4.088 4.350 0.000 0.000 0.197 182 E C 1.743 178.326 176.600 -0.028 0.000 1.004 182 E CA 1.512 57.895 56.400 -0.028 0.000 0.805 182 E CB -0.128 29.555 29.700 -0.027 0.000 0.744 182 E HN 0.561 nan 8.360 nan 0.000 0.451 183 E N -0.927 119.246 120.200 -0.045 0.000 2.502 183 E HA 0.069 4.419 4.350 0.000 0.000 0.194 183 E C 0.759 177.341 176.600 -0.030 0.000 1.062 183 E CA 0.335 56.714 56.400 -0.035 0.000 0.867 183 E CB 0.109 29.783 29.700 -0.043 0.000 0.888 183 E HN 0.369 nan 8.360 nan 0.000 0.510 184 G N 1.363 110.144 108.800 -0.031 0.000 2.176 184 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 184 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 184 G C 0.548 175.431 174.900 -0.028 0.000 1.024 184 G CA 0.115 45.202 45.100 -0.023 0.000 0.755 184 G HN 0.329 nan 8.290 nan 0.000 0.507 185 L N -0.438 120.756 121.223 -0.049 0.000 2.693 185 L HA 0.408 4.748 4.340 0.000 0.000 0.235 185 L C 0.384 177.215 176.870 -0.066 0.000 1.127 185 L CA -0.080 54.726 54.840 -0.058 0.000 0.914 185 L CB 0.283 42.293 42.059 -0.081 0.000 1.193 185 L HN 0.175 nan 8.230 nan 0.000 0.502 186 I N 0.082 120.618 120.570 -0.056 0.000 2.476 186 I HA 0.274 4.444 4.170 0.000 0.000 0.281 186 I C -0.828 175.278 176.117 -0.019 0.000 1.040 186 I CA -0.532 60.738 61.300 -0.051 0.000 1.094 186 I CB 1.419 39.372 38.000 -0.079 0.000 1.219 186 I HN -0.126 nan 8.210 nan 0.000 0.450 187 D N 4.425 124.823 120.400 -0.004 0.000 2.341 187 D HA 0.487 5.127 4.640 0.000 0.000 0.245 187 D C 1.092 177.400 176.300 0.013 0.000 1.106 187 D CA 0.795 54.799 54.000 0.007 0.000 0.905 187 D CB 1.404 42.212 40.800 0.013 0.000 1.202 187 D HN 0.806 nan 8.370 nan 0.000 0.426 188 G N 0.829 109.638 108.800 0.015 0.000 2.596 188 G HA2 -0.282 3.678 3.960 0.000 0.000 0.295 188 G HA3 -0.282 3.678 3.960 0.000 0.000 0.295 188 G C -0.171 174.747 174.900 0.029 0.000 1.240 188 G CA 0.081 45.193 45.100 0.020 0.000 0.985 188 G HN 0.565 nan 8.290 nan 0.000 0.555 189 V N 4.038 123.972 119.914 0.034 0.000 2.446 189 V HA 0.353 4.473 4.120 0.000 0.000 0.276 189 V C -1.435 174.695 176.094 0.059 0.000 1.030 189 V CA -0.248 62.083 62.300 0.050 0.000 1.033 189 V CB 0.877 32.728 31.823 0.047 0.000 0.993 189 V HN 0.573 nan 8.190 nan 0.000 0.477 190 P HA 0.332 nan 4.420 nan 0.000 0.275 190 P C -0.811 176.570 177.300 0.135 0.000 1.227 190 P CA -0.229 62.922 63.100 0.085 0.000 0.781 190 P CB 0.605 32.417 31.700 0.188 0.000 0.906 191 L N 3.357 124.594 121.223 0.022 0.000 2.319 191 L HA 0.507 4.847 4.340 0.000 0.000 0.281 191 L C -0.521 176.333 176.870 -0.025 0.000 1.005 191 L CA -0.482 54.401 54.840 0.072 0.000 0.828 191 L CB 0.602 42.682 42.059 0.036 0.000 1.227 191 L HN 0.261 nan 8.230 nan 0.000 0.415 192 F N 1.763 121.777 119.950 0.107 0.000 2.508 192 F HA 0.588 5.115 4.527 0.000 0.000 0.325 192 F C 0.294 176.183 175.800 0.148 0.000 1.090 192 F CA -0.387 57.680 58.000 0.113 0.000 0.945 192 F CB 2.154 41.220 39.000 0.110 0.000 1.156 192 F HN 0.449 nan 8.300 nan 0.000 0.463 196 L N 3.662 124.525 121.223 -0.600 0.000 2.329 196 L HA 0.835 5.175 4.340 0.000 0.000 0.279 196 L C 1.180 177.931 176.870 -0.198 0.000 1.014 196 L CA 0.099 54.766 54.840 -0.289 0.000 0.814 196 L CB 1.843 43.786 42.059 -0.194 0.000 1.257 196 L HN 0.981 nan 8.230 nan 0.000 0.424 197 G N 2.280 111.020 108.800 -0.099 0.000 2.157 197 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 197 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 197 G C -0.052 174.813 174.900 -0.058 0.000 0.979 197 G CA -0.154 44.910 45.100 -0.060 0.000 0.650 197 G HN 0.362 nan 8.290 nan 0.000 0.529 198 V N 1.807 121.700 119.914 -0.035 0.000 2.583 198 V HA 0.490 4.610 4.120 0.000 0.000 0.287 198 V C 1.140 177.172 176.094 -0.104 0.000 1.051 198 V CA -0.472 61.821 62.300 -0.012 0.000 1.010 198 V CB 1.547 33.459 31.823 0.148 0.000 0.988 198 V HN 0.320 nan 8.190 nan 0.000 0.478 199 L N 4.251 125.285 121.223 -0.314 0.000 2.305 199 L HA 0.307 4.647 4.340 0.000 0.000 0.281 199 L C -0.599 175.928 176.870 -0.573 0.000 1.085 199 L CA -0.001 54.407 54.840 -0.720 0.000 0.813 199 L CB 0.743 41.932 42.059 -1.450 0.000 1.157 199 L HN 0.720 nan 8.230 nan 0.000 0.436 200 W N 3.101 124.363 121.300 -0.062 0.000 1.864 200 W HA 0.464 5.124 4.660 0.000 0.000 0.296 200 W C 0.705 177.223 176.519 -0.001 0.000 0.794 200 W CA -0.530 56.799 57.345 -0.027 0.000 2.180 200 W CB 0.985 30.417 29.460 -0.046 0.000 2.332 200 W HN 0.544 nan 8.180 nan 0.000 0.417 201 G N 0.475 109.363 108.800 0.146 0.000 2.671 201 G HA2 0.674 4.634 3.960 0.000 0.000 0.275 201 G HA3 0.674 4.634 3.960 0.000 0.000 0.275 201 G C -0.470 174.515 174.900 0.142 0.000 1.368 201 G CA -0.918 44.297 45.100 0.191 0.000 1.044 201 G HN 0.241 nan 8.290 nan 0.000 0.543 202 A N 0.906 123.801 122.820 0.126 0.000 2.477 202 A HA 0.572 4.892 4.320 0.000 0.000 0.246 202 A C -1.762 175.840 177.584 0.031 0.000 1.078 202 A CA -0.756 51.326 52.037 0.075 0.000 0.770 202 A CB -0.014 19.025 19.000 0.064 0.000 1.011 202 A HN 0.461 nan 8.150 nan 0.000 0.494 203 P HA 0.313 nan 4.420 nan 0.000 0.276 203 P C -0.461 176.834 177.300 -0.008 0.000 1.252 203 P CA -0.301 62.805 63.100 0.010 0.000 0.802 203 P CB 0.995 32.709 31.700 0.024 0.000 1.035 204 A N 1.335 124.146 122.820 -0.015 0.000 2.915 204 A HA 0.451 4.771 4.320 0.000 0.000 0.292 204 A C 0.524 178.112 177.584 0.005 0.000 1.632 204 A CA 0.037 52.066 52.037 -0.014 0.000 1.337 204 A CB -1.424 17.567 19.000 -0.015 0.000 1.111 204 A HN 0.555 nan 8.150 nan 0.000 0.569 205 S N 0.258 115.964 115.700 0.011 0.000 2.595 205 S HA 0.490 4.960 4.470 0.000 0.000 0.281 205 S C 0.779 175.395 174.600 0.026 0.000 1.117 205 S CA 0.058 58.269 58.200 0.018 0.000 0.873 205 S CB 1.163 64.372 63.200 0.015 0.000 1.108 205 S HN 0.302 nan 8.310 nan 0.000 0.477 206 T N 1.800 116.371 114.554 0.030 0.000 2.759 206 T HA -0.094 4.256 4.350 0.000 0.000 0.269 206 T C 1.334 176.054 174.700 0.033 0.000 1.042 206 T CA 2.220 64.342 62.100 0.037 0.000 1.140 206 T CB -0.507 68.383 68.868 0.036 0.000 0.864 206 T HN 0.776 nan 8.240 nan 0.000 0.455 207 E N 0.670 120.885 120.200 0.026 0.000 2.110 207 E HA -0.014 4.336 4.350 0.000 0.000 0.193 207 E C 1.380 178.011 176.600 0.051 0.000 0.988 207 E CA 0.735 57.151 56.400 0.027 0.000 0.804 207 E CB -0.321 29.383 29.700 0.007 0.000 0.745 207 E HN 0.379 nan 8.360 nan 0.000 0.458 211 Y N 2.838 123.067 120.300 -0.120 0.000 2.145 211 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 211 Y C 2.398 178.206 175.900 -0.154 0.000 1.145 211 Y CA 2.268 60.301 58.100 -0.111 0.000 1.148 211 Y CB -0.207 38.208 38.460 -0.075 0.000 0.981 211 Y HN 0.149 nan 8.280 nan 0.000 0.507 212 Q N -0.114 119.442 119.800 -0.408 0.000 2.119 212 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 212 Q C 2.441 178.108 176.000 -0.555 0.000 0.972 212 Q CA 1.309 56.799 55.803 -0.522 0.000 0.847 212 Q CB -0.263 28.313 28.738 -0.270 0.000 0.903 212 Q HN 0.478 nan 8.270 nan 0.000 0.433 213 R N 1.143 121.287 120.500 -0.592 0.000 2.105 213 R HA -0.185 4.155 4.340 0.000 0.000 0.239 213 R C 1.745 177.698 176.300 -0.579 0.000 1.135 213 R CA 1.703 57.306 56.100 -0.827 0.000 0.967 213 R CB -0.150 29.599 30.300 -0.919 0.000 0.861 213 R HN 0.164 nan 8.270 nan 0.000 0.442 214 N N 0.246 118.690 118.700 -0.427 0.000 2.453 214 N HA -0.091 4.650 4.740 0.000 0.000 0.183 214 N C 1.394 176.715 175.510 -0.315 0.000 1.041 214 N CA 0.793 53.660 53.050 -0.305 0.000 0.900 214 N CB 0.029 38.389 38.487 -0.212 0.000 0.961 214 N HN 0.302 nan 8.380 nan 0.000 0.443 215 L N -0.396 120.580 121.223 -0.411 0.000 2.477 215 L HA 0.238 4.578 4.340 0.000 0.000 0.220 215 L C 0.371 177.014 176.870 -0.379 0.000 1.106 215 L CA -0.027 54.596 54.840 -0.362 0.000 0.851 215 L CB 0.028 41.847 42.059 -0.399 0.000 0.994 215 L HN 0.107 nan 8.230 nan 0.000 0.462 216 I N 1.293 121.579 120.570 -0.473 0.000 2.529 216 I HA 0.116 4.286 4.170 0.000 0.000 0.284 216 I C -1.815 174.075 176.117 -0.378 0.000 1.082 216 I CA -1.882 59.060 61.300 -0.597 0.000 1.406 216 I CB 0.652 38.240 38.000 -0.687 0.000 1.405 216 I HN -0.189 nan 8.210 nan 0.000 0.548 217 P HA -0.014 nan 4.420 nan 0.000 0.266 217 P C 0.262 177.521 177.300 -0.068 0.000 1.195 217 P CA -0.068 62.951 63.100 -0.135 0.000 0.768 217 P CB 0.735 32.408 31.700 -0.045 0.000 0.838 218 A N 3.512 126.309 122.820 -0.038 0.000 2.024 218 A HA -0.201 4.119 4.320 0.000 0.000 0.220 218 A C 1.612 179.217 177.584 0.035 0.000 1.164 218 A CA 1.733 53.769 52.037 -0.002 0.000 0.643 218 A CB -1.029 17.968 19.000 -0.004 0.000 0.806 218 A HN 0.722 nan 8.150 nan 0.000 0.451 219 N N 0.069 118.792 118.700 0.038 0.000 2.398 219 N HA 0.262 5.003 4.740 0.000 0.000 0.188 219 N C 0.324 175.887 175.510 0.087 0.000 1.122 219 N CA 0.724 53.807 53.050 0.055 0.000 0.866 219 N CB -0.274 38.240 38.487 0.045 0.000 0.970 219 N HN 0.353 nan 8.380 nan 0.000 0.462 220 A N 0.364 123.253 122.820 0.115 0.000 2.295 220 A HA 0.455 4.775 4.320 0.000 0.000 0.318 220 A C 0.039 177.746 177.584 0.205 0.000 1.134 220 A CA -0.541 51.610 52.037 0.189 0.000 0.827 220 A CB 0.916 20.080 19.000 0.273 0.000 1.136 220 A HN 0.149 nan 8.150 nan 0.000 0.493 221 Q N 1.504 121.426 119.800 0.203 0.000 2.235 221 Q HA 0.354 4.694 4.340 0.000 0.000 0.250 221 Q C -0.812 175.355 176.000 0.279 0.000 0.909 221 Q CA 0.049 55.946 55.803 0.156 0.000 0.910 221 Q CB 1.601 30.381 28.738 0.069 0.000 1.223 221 Q HN 0.805 nan 8.270 nan 0.000 0.432 222 W N 0.348 121.696 121.300 0.080 0.000 2.950 222 W HA 0.843 5.503 4.660 0.000 0.000 0.340 222 W C -1.739 174.820 176.519 0.066 0.000 1.139 222 W CA -1.194 56.206 57.345 0.091 0.000 1.188 222 W CB 1.048 30.529 29.460 0.035 0.000 1.426 222 W HN 0.614 nan 8.180 nan 0.000 0.531 223 A N 1.343 124.304 122.820 0.235 0.000 2.485 223 A HA 0.998 5.318 4.320 0.000 0.000 0.292 223 A C -1.556 176.235 177.584 0.344 0.000 1.147 223 A CA -0.575 51.506 52.037 0.073 0.000 0.750 223 A CB 1.461 20.492 19.000 0.053 0.000 1.331 223 A HN 1.567 nan 8.150 nan 0.000 0.419 224 A N 0.002 122.974 122.820 0.253 0.000 2.520 224 A HA 0.857 5.177 4.320 0.000 0.000 0.298 224 A C -1.004 176.724 177.584 0.240 0.000 1.051 224 A CA -0.342 51.844 52.037 0.247 0.000 0.690 224 A CB 0.833 20.024 19.000 0.318 0.000 1.281 224 A HN 2.102 nan 8.150 nan 0.000 0.402 225 F N -0.064 119.902 119.950 0.026 0.000 2.626 225 F HA 0.921 5.448 4.527 0.000 0.000 0.311 225 F C 0.074 175.877 175.800 0.005 0.000 1.088 225 F CA -0.430 57.575 58.000 0.008 0.000 0.949 225 F CB 1.205 40.199 39.000 -0.011 0.000 1.322 225 F HN 0.922 nan 8.300 nan 0.000 0.461 226 G N 0.819 109.714 108.800 0.157 0.000 2.685 226 G HA2 0.696 4.656 3.960 0.000 0.000 0.298 226 G HA3 0.696 4.656 3.960 0.000 0.000 0.298 226 G C -1.459 173.568 174.900 0.212 0.000 1.277 226 G CA -1.120 44.018 45.100 0.064 0.000 0.986 226 G HN 1.103 nan 8.290 nan 0.000 0.487 227 I N -1.738 118.906 120.570 0.124 0.000 2.562 227 I HA 0.800 4.970 4.170 0.000 0.000 0.301 227 I C 0.967 177.152 176.117 0.114 0.000 1.003 227 I CA -0.126 61.264 61.300 0.149 0.000 1.127 227 I CB 1.676 39.755 38.000 0.133 0.000 1.304 227 I HN 1.216 nan 8.210 nan 0.000 0.446 228 G N 4.288 113.167 108.800 0.133 0.000 2.660 228 G HA2 -0.417 3.543 3.960 0.000 0.000 0.321 228 G HA3 -0.417 3.543 3.960 0.000 0.000 0.321 228 G C 1.003 175.969 174.900 0.110 0.000 1.246 228 G CA 1.955 47.137 45.100 0.136 0.000 1.000 228 G HN 1.236 nan 8.290 nan 0.000 0.550 229 R N 0.328 120.873 120.500 0.075 0.000 2.237 229 R HA 0.101 4.441 4.340 0.000 0.000 0.219 229 R C 1.827 178.157 176.300 0.051 0.000 1.080 229 R CA 2.208 58.339 56.100 0.051 0.000 0.995 229 R CB -0.986 29.327 30.300 0.021 0.000 0.875 229 R HN 0.608 nan 8.270 nan 0.000 0.462 230 D N 0.286 120.720 120.400 0.056 0.000 2.340 230 D HA 0.031 4.671 4.640 0.000 0.000 0.220 230 D C 0.818 177.162 176.300 0.072 0.000 1.039 230 D CA 0.285 54.317 54.000 0.052 0.000 0.866 230 D CB -0.103 40.719 40.800 0.037 0.000 0.913 230 D HN 0.685 nan 8.370 nan 0.000 0.523 237 Q N 1.119 120.954 119.800 0.058 0.000 2.119 237 Q HA 0.127 4.467 4.340 0.000 0.000 0.201 237 Q C 1.992 178.060 176.000 0.113 0.000 0.972 237 Q CA 2.711 58.562 55.803 0.080 0.000 0.847 237 Q CB -0.475 28.312 28.738 0.083 0.000 0.903 237 Q HN 0.820 nan 8.270 nan 0.000 0.433 238 A N 0.347 123.230 122.820 0.104 0.000 1.877 238 A HA -0.043 4.277 4.320 0.000 0.000 0.216 238 A C 2.312 179.871 177.584 -0.042 0.000 1.186 238 A CA 1.896 53.979 52.037 0.077 0.000 0.620 238 A CB -1.268 17.731 19.000 -0.002 0.000 0.822 238 A HN 0.510 nan 8.150 nan 0.000 0.443 239 A N -0.267 122.531 122.820 -0.038 0.000 1.908 239 A HA -0.110 4.210 4.320 0.000 0.000 0.218 239 A C 2.142 179.720 177.584 -0.011 0.000 1.181 239 A CA 1.630 53.636 52.037 -0.051 0.000 0.627 239 A CB -0.667 18.317 19.000 -0.027 0.000 0.818 239 A HN 0.483 nan 8.150 nan 0.000 0.445 240 L N -1.111 120.131 121.223 0.030 0.000 2.275 240 L HA -0.057 4.283 4.340 0.000 0.000 0.215 240 L C 1.809 178.727 176.870 0.080 0.000 1.119 240 L CA 0.687 55.557 54.840 0.050 0.000 0.790 240 L CB -0.195 41.897 42.059 0.056 0.000 0.919 240 L HN 0.352 nan 8.230 nan 0.000 0.443 241 L N -1.134 120.167 121.223 0.130 0.000 2.640 241 L HA 0.262 4.603 4.340 0.000 0.000 0.230 241 L C 1.272 178.324 176.870 0.303 0.000 1.123 241 L CA 0.415 55.397 54.840 0.237 0.000 0.900 241 L CB 0.227 42.497 42.059 0.351 0.000 1.146 241 L HN 0.382 nan 8.230 nan 0.000 0.484 242 G N -0.011 108.851 108.800 0.103 0.000 2.141 242 G HA2 -0.209 3.751 3.960 0.000 0.000 0.231 242 G HA3 -0.209 3.751 3.960 0.000 0.000 0.231 242 G C 0.471 175.168 174.900 -0.339 0.000 0.984 242 G CA -0.155 44.943 45.100 -0.002 0.000 0.660 242 G HN 0.486 nan 8.290 nan 0.000 0.525 243 G N -0.634 107.706 108.800 -0.767 0.000 2.502 243 G HA2 0.563 4.523 3.960 0.000 0.000 0.305 243 G HA3 0.563 4.523 3.960 0.000 0.000 0.305 243 G C 0.038 174.481 174.900 -0.762 0.000 1.190 243 G CA -0.437 43.654 45.100 -1.682 0.000 0.933 243 G HN 0.257 nan 8.290 nan 0.000 0.503 244 N N -1.466 116.853 118.700 -0.636 0.000 2.447 244 N HA 0.537 5.277 4.740 0.000 0.000 0.271 244 N C 0.084 175.473 175.510 -0.201 0.000 1.226 244 N CA -0.218 52.652 53.050 -0.301 0.000 0.980 244 N CB 1.812 40.177 38.487 -0.203 0.000 1.206 244 N HN 0.542 nan 8.380 nan 0.000 0.558 245 V N -2.276 117.577 119.914 -0.102 0.000 3.160 245 V HA 0.785 4.905 4.120 0.000 0.000 0.310 245 V C -0.657 175.422 176.094 -0.024 0.000 1.181 245 V CA -0.970 61.307 62.300 -0.038 0.000 1.047 245 V CB 2.449 34.252 31.823 -0.033 0.000 1.068 245 V HN 0.807 nan 8.190 nan 0.000 0.441 246 R N 1.356 121.856 120.500 -0.001 0.000 2.548 246 R HA 0.820 5.160 4.340 0.000 0.000 0.280 246 R C -1.484 174.789 176.300 -0.045 0.000 1.061 246 R CA -0.114 55.944 56.100 -0.070 0.000 0.915 246 R CB 2.317 32.491 30.300 -0.210 0.000 1.210 246 R HN 1.625 nan 8.270 nan 0.000 0.442 247 V N 0.109 119.988 119.914 -0.058 0.000 3.119 247 V HA 1.049 5.169 4.120 0.000 0.000 0.311 247 V C -0.030 176.034 176.094 -0.050 0.000 1.259 247 V CA -0.129 62.153 62.300 -0.030 0.000 1.067 247 V CB 1.366 33.190 31.823 0.003 0.000 1.123 247 V HN 1.175 nan 8.190 nan 0.000 0.463 248 G N -1.187 107.604 108.800 -0.016 0.000 2.334 248 G HA2 0.064 4.024 3.960 0.000 0.000 0.566 248 G HA3 0.064 4.024 3.960 0.000 0.000 0.566 248 G C -0.453 174.442 174.900 -0.009 0.000 1.413 248 G CA -0.342 44.747 45.100 -0.017 0.000 0.993 248 G HN 1.222 nan 8.290 nan 0.000 0.642 249 L N 0.067 121.275 121.223 -0.023 0.000 2.362 249 L HA 0.039 4.379 4.340 0.000 0.000 0.219 249 L C 2.609 179.449 176.870 -0.051 0.000 1.134 249 L CA 1.651 56.465 54.840 -0.043 0.000 0.807 249 L CB -0.134 41.857 42.059 -0.114 0.000 0.927 249 L HN 0.874 nan 8.230 nan 0.000 0.447 250 E N 0.490 120.660 120.200 -0.051 0.000 2.160 250 E HA -0.243 4.107 4.350 0.000 0.000 0.195 250 E C 1.081 177.678 176.600 -0.006 0.000 0.991 250 E CA 1.601 57.968 56.400 -0.056 0.000 0.810 250 E CB 0.243 29.916 29.700 -0.044 0.000 0.742 250 E HN 0.470 nan 8.360 nan 0.000 0.466 251 D N -0.747 119.665 120.400 0.019 0.000 2.423 251 D HA 0.077 4.717 4.640 0.000 0.000 0.212 251 D C -0.249 176.120 176.300 0.115 0.000 1.060 251 D CA 0.234 54.289 54.000 0.092 0.000 0.872 251 D CB 0.450 41.315 40.800 0.107 0.000 1.012 251 D HN 0.047 nan 8.370 nan 0.000 0.503 252 N N 0.102 118.858 118.700 0.094 0.000 2.554 252 N HA 0.100 4.840 4.740 0.000 0.000 0.271 252 N C -0.406 175.168 175.510 0.108 0.000 1.081 252 N CA -0.260 52.870 53.050 0.133 0.000 0.994 252 N CB 0.948 39.522 38.487 0.143 0.000 1.641 252 N HN -0.250 nan 8.380 nan 0.000 0.511 253 L N 1.440 122.721 121.223 0.096 0.000 2.509 253 L HA 0.281 4.621 4.340 0.000 0.000 0.222 253 L C -0.296 176.539 176.870 -0.059 0.000 1.123 253 L CA 0.454 55.290 54.840 -0.007 0.000 0.856 253 L CB -0.168 41.819 42.059 -0.120 0.000 0.985 253 L HN 0.511 nan 8.230 nan 0.000 0.456 254 Y N -1.037 119.385 120.300 0.203 0.000 2.352 254 Y HA 0.174 4.724 4.550 0.000 0.000 0.339 254 Y C 0.636 176.576 175.900 0.067 0.000 0.992 254 Y CA -0.706 57.456 58.100 0.104 0.000 1.100 254 Y CB 1.788 40.255 38.460 0.012 0.000 1.192 254 Y HN -0.238 nan 8.280 nan 0.000 0.458 255 L N 1.768 123.106 121.223 0.191 0.000 2.095 255 L HA 0.105 4.445 4.340 0.000 0.000 0.204 255 L C 0.595 177.521 176.870 0.093 0.000 1.080 255 L CA 1.272 56.181 54.840 0.114 0.000 0.759 255 L CB -0.182 41.925 42.059 0.079 0.000 0.914 255 L HN 0.698 nan 8.230 nan 0.000 0.439 256 S N -2.593 113.162 115.700 0.091 0.000 2.752 256 S HA 0.667 5.137 4.470 0.000 0.000 0.284 256 S C -0.120 174.469 174.600 -0.019 0.000 1.189 256 S CA -0.549 57.671 58.200 0.033 0.000 0.835 256 S CB 0.751 63.956 63.200 0.009 0.000 1.192 256 S HN 0.273 nan 8.310 nan 0.000 0.506 257 R N -0.078 120.375 120.500 -0.079 0.000 2.473 257 R HA 0.525 4.865 4.340 0.000 0.000 0.315 257 R C 1.525 177.718 176.300 -0.179 0.000 0.972 257 R CA 0.659 56.656 56.100 -0.171 0.000 1.047 257 R CB -1.960 28.261 30.300 -0.131 0.000 0.932 257 R HN 2.538 nan 8.270 nan 0.000 0.411 258 G N 0.378 108.995 108.800 -0.306 0.000 2.168 258 G HA2 -0.193 3.767 3.960 0.000 0.000 0.263 258 G HA3 -0.193 3.767 3.960 0.000 0.000 0.263 258 G C 0.129 174.917 174.900 -0.187 0.000 0.977 258 G CA 0.458 45.408 45.100 -0.250 0.000 0.659 258 G HN 1.429 nan 8.290 nan 0.000 0.533 259 V N 1.313 121.181 119.914 -0.077 0.000 2.407 259 V HA 0.624 4.744 4.120 0.000 0.000 0.291 259 V C 0.189 176.269 176.094 -0.024 0.000 1.018 259 V CA -1.164 61.092 62.300 -0.072 0.000 0.842 259 V CB 1.092 32.908 31.823 -0.011 0.000 0.996 259 V HN 0.194 nan 8.190 nan 0.000 0.426 260 F N 3.027 122.972 119.950 -0.008 0.000 2.471 260 F HA 0.567 5.094 4.527 0.000 0.000 0.353 260 F C 0.904 176.624 175.800 -0.134 0.000 1.113 260 F CA 0.005 57.868 58.000 -0.228 0.000 1.262 260 F CB 0.704 39.343 39.000 -0.603 0.000 1.146 260 F HN 0.559 nan 8.300 nan 0.000 0.578 261 A N 1.480 124.397 122.820 0.162 0.000 2.295 261 A HA 0.667 4.987 4.320 0.000 0.000 0.318 261 A C 0.018 177.721 177.584 0.198 0.000 1.134 261 A CA -0.371 51.754 52.037 0.145 0.000 0.827 261 A CB 0.497 19.577 19.000 0.132 0.000 1.136 261 A HN 0.771 nan 8.150 nan 0.000 0.493 262 T N -0.812 113.817 114.554 0.125 0.000 2.902 262 T HA 0.230 4.580 4.350 0.000 0.000 0.280 262 T C 0.836 175.577 174.700 0.068 0.000 0.992 262 T CA -0.605 61.559 62.100 0.108 0.000 1.015 262 T CB 0.703 69.611 68.868 0.067 0.000 1.044 262 T HN 0.526 nan 8.240 nan 0.000 0.520 263 N N 1.268 119.991 118.700 0.037 0.000 2.104 263 N HA -0.094 4.646 4.740 0.000 0.000 0.190 263 N C 2.181 177.700 175.510 0.015 0.000 1.024 263 N CA 1.664 54.723 53.050 0.015 0.000 0.853 263 N CB -0.904 37.579 38.487 -0.006 0.000 1.008 263 N HN 0.903 nan 8.380 nan 0.000 0.424 264 G N 1.065 109.874 108.800 0.015 0.000 2.440 264 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 264 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 264 G C 1.532 176.439 174.900 0.013 0.000 1.154 264 G CA 0.587 45.693 45.100 0.010 0.000 0.767 264 G HN 0.395 nan 8.290 nan 0.000 0.552 265 Q N -0.390 119.424 119.800 0.023 0.000 2.119 265 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 265 Q C 2.659 178.672 176.000 0.022 0.000 0.972 265 Q CA 0.733 56.550 55.803 0.024 0.000 0.847 265 Q CB -0.199 28.561 28.738 0.036 0.000 0.903 265 Q HN 0.450 nan 8.270 nan 0.000 0.433 266 L N -0.332 120.908 121.223 0.028 0.000 2.056 266 L HA -0.165 4.175 4.340 0.000 0.000 0.207 266 L C 2.307 179.183 176.870 0.010 0.000 1.078 266 L CA 0.704 55.559 54.840 0.026 0.000 0.749 266 L CB -0.454 41.625 42.059 0.034 0.000 0.901 266 L HN 0.100 nan 8.230 nan 0.000 0.433 267 V N 0.075 119.991 119.914 0.004 0.000 2.343 267 V HA -0.307 3.813 4.120 0.000 0.000 0.247 267 V C 2.503 178.590 176.094 -0.012 0.000 1.051 267 V CA 2.087 64.384 62.300 -0.005 0.000 1.036 267 V CB -0.489 31.330 31.823 -0.006 0.000 0.654 267 V HN 0.529 nan 8.190 nan 0.000 0.451 268 E N 0.002 120.197 120.200 -0.009 0.000 2.077 268 E HA -0.234 4.116 4.350 0.000 0.000 0.193 268 E C 2.468 179.049 176.600 -0.032 0.000 0.989 268 E CA 1.040 57.429 56.400 -0.018 0.000 0.800 268 E CB 0.011 29.704 29.700 -0.011 0.000 0.746 268 E HN 0.423 nan 8.360 nan 0.000 0.452 269 R N 0.122 120.609 120.500 -0.022 0.000 2.075 269 R HA -0.064 4.276 4.340 0.000 0.000 0.232 269 R C 2.319 178.593 176.300 -0.042 0.000 1.126 269 R CA 1.139 57.221 56.100 -0.031 0.000 0.963 269 R CB -0.760 29.536 30.300 -0.007 0.000 0.858 269 R HN 0.240 nan 8.270 nan 0.000 0.435 270 A N 1.407 124.212 122.820 -0.026 0.000 1.902 270 A HA -0.175 4.145 4.320 0.000 0.000 0.217 270 A C 2.296 179.855 177.584 -0.042 0.000 1.181 270 A CA 1.453 53.475 52.037 -0.025 0.000 0.623 270 A CB -0.470 18.523 19.000 -0.012 0.000 0.818 270 A HN 0.260 nan 8.150 nan 0.000 0.443 271 R N -0.771 119.702 120.500 -0.045 0.000 2.081 271 R HA -0.123 4.217 4.340 0.000 0.000 0.235 271 R C 2.106 178.355 176.300 -0.084 0.000 1.131 271 R CA 2.077 58.147 56.100 -0.050 0.000 0.960 271 R CB -0.657 29.621 30.300 -0.038 0.000 0.856 271 R HN 0.455 nan 8.270 nan 0.000 0.436 272 T N 0.491 114.966 114.554 -0.131 0.000 2.684 272 T HA -0.112 4.238 4.350 0.000 0.000 0.267 272 T C 1.832 176.313 174.700 -0.365 0.000 1.036 272 T CA 1.532 63.461 62.100 -0.284 0.000 1.148 272 T CB -0.172 68.517 68.868 -0.298 0.000 0.863 272 T HN 0.051 nan 8.240 nan 0.000 0.436 273 V N 1.337 121.134 119.914 -0.194 0.000 2.261 273 V HA -0.156 3.964 4.120 0.000 0.000 0.246 273 V C 2.393 178.470 176.094 -0.027 0.000 1.047 273 V CA 1.570 63.814 62.300 -0.093 0.000 1.015 273 V CB -0.613 31.188 31.823 -0.036 0.000 0.642 273 V HN 0.476 nan 8.190 nan 0.000 0.446 274 I N -0.199 120.352 120.570 -0.031 0.000 2.208 274 I HA -0.280 3.890 4.170 0.000 0.000 0.245 274 I C 2.555 178.682 176.117 0.017 0.000 1.097 274 I CA 1.799 63.095 61.300 -0.007 0.000 1.363 274 I CB -0.408 37.580 38.000 -0.020 0.000 1.051 274 I HN 0.404 nan 8.210 nan 0.000 0.413 275 E N -0.336 119.872 120.200 0.013 0.000 2.072 275 E HA -0.225 4.125 4.350 0.000 0.000 0.191 275 E C 2.138 178.838 176.600 0.167 0.000 0.985 275 E CA 1.050 57.490 56.400 0.067 0.000 0.801 275 E CB -0.132 29.602 29.700 0.057 0.000 0.750 275 E HN 0.519 nan 8.360 nan 0.000 0.452 276 H N 0.180 119.252 119.070 0.003 0.000 2.456 276 H HA -0.018 4.538 4.556 0.000 0.000 0.296 276 H C 1.700 177.031 175.328 0.005 0.000 1.079 276 H CA 0.783 56.834 56.048 0.004 0.000 1.322 276 H CB -0.059 29.706 29.762 0.006 0.000 1.388 276 H HN 0.109 nan 8.280 nan 0.000 0.538 277 L N -0.648 120.650 121.223 0.124 0.000 2.591 277 L HA 0.217 4.557 4.340 0.000 0.000 0.228 277 L C 0.940 177.836 176.870 0.044 0.000 1.133 277 L CA 0.244 55.124 54.840 0.067 0.000 0.880 277 L CB -0.171 41.918 42.059 0.049 0.000 1.033 277 L HN 0.384 nan 8.230 nan 0.000 0.450 281 V N 1.826 121.731 119.914 -0.015 0.000 2.407 281 V HA 0.712 4.832 4.120 0.000 0.000 0.278 281 V C 1.042 177.125 176.094 -0.018 0.000 1.037 281 V CA -0.076 62.212 62.300 -0.021 0.000 0.900 281 V CB 0.747 32.557 31.823 -0.021 0.000 0.983 281 V HN 1.319 nan 8.190 nan 0.000 0.459 282 A N 4.383 127.190 122.820 -0.023 0.000 2.546 282 A HA 0.411 4.731 4.320 0.000 0.000 0.243 282 A C 0.989 178.564 177.584 -0.015 0.000 1.063 282 A CA 0.374 52.400 52.037 -0.019 0.000 0.757 282 A CB -0.144 18.843 19.000 -0.023 0.000 0.991 282 A HN 1.077 nan 8.150 nan 0.000 0.503 283 T N 1.253 115.800 114.554 -0.012 0.000 2.802 283 T HA 0.267 4.617 4.350 0.000 0.000 0.305 283 T C -1.724 172.970 174.700 -0.010 0.000 1.053 283 T CA -0.758 61.336 62.100 -0.010 0.000 1.058 283 T CB 0.215 69.079 68.868 -0.007 0.000 0.988 283 T HN 0.356 nan 8.240 nan 0.000 0.539 284 P HA -0.068 nan 4.420 nan 0.000 0.216 284 P C 1.101 178.396 177.300 -0.007 0.000 1.153 284 P CA 1.028 64.124 63.100 -0.008 0.000 0.858 284 P CB -0.000 31.696 31.700 -0.007 0.000 0.789 285 D N -0.884 119.512 120.400 -0.007 0.000 2.149 285 D HA -0.117 4.523 4.640 0.000 0.000 0.201 285 D C 1.892 178.188 176.300 -0.006 0.000 0.972 285 D CA 0.987 54.983 54.000 -0.006 0.000 0.835 285 D CB -0.390 40.407 40.800 -0.006 0.000 0.966 285 D HN 0.292 nan 8.370 nan 0.000 0.476 286 E N 0.518 120.714 120.200 -0.007 0.000 2.077 286 E HA -0.122 4.228 4.350 0.000 0.000 0.193 286 E C 2.052 178.647 176.600 -0.009 0.000 0.989 286 E CA 1.000 57.396 56.400 -0.008 0.000 0.800 286 E CB -0.007 29.688 29.700 -0.009 0.000 0.746 286 E HN 0.178 nan 8.360 nan 0.000 0.452 287 A N 1.325 124.139 122.820 -0.011 0.000 1.930 287 A HA -0.173 4.147 4.320 0.000 0.000 0.217 287 A C 2.031 179.611 177.584 -0.007 0.000 1.175 287 A CA 1.154 53.184 52.037 -0.012 0.000 0.627 287 A CB -0.320 18.672 19.000 -0.013 0.000 0.815 287 A HN 0.067 nan 8.150 nan 0.000 0.443 288 R N -0.203 120.294 120.500 -0.005 0.000 2.083 288 R HA -0.137 4.203 4.340 0.000 0.000 0.237 288 R C 1.642 177.941 176.300 -0.001 0.000 1.137 288 R CA 1.575 57.673 56.100 -0.003 0.000 0.951 288 R CB -0.448 29.849 30.300 -0.004 0.000 0.851 288 R HN 0.471 nan 8.270 nan 0.000 0.434 289 D N 0.672 121.070 120.400 -0.002 0.000 2.117 289 D HA -0.079 4.561 4.640 0.000 0.000 0.197 289 D C 1.218 177.519 176.300 0.001 0.000 0.987 289 D CA 0.913 54.913 54.000 -0.001 0.000 0.829 289 D CB -0.225 40.574 40.800 -0.002 0.000 0.961 289 D HN 0.126 nan 8.370 nan 0.000 0.460 293 L N 2.859 124.084 121.223 0.004 0.000 2.331 293 L HA 0.445 4.785 4.340 0.000 0.000 0.278 293 L C 1.227 178.095 176.870 -0.002 0.000 1.106 293 L CA -0.612 54.229 54.840 0.000 0.000 0.824 293 L CB 1.422 43.480 42.059 -0.002 0.000 1.142 293 L HN 0.340 nan 8.230 nan 0.000 0.443 294 S N 3.786 119.484 115.700 -0.004 0.000 2.568 294 S HA 0.300 4.770 4.470 0.000 0.000 0.282 294 S C 0.234 174.831 174.600 -0.007 0.000 1.338 294 S CA -0.819 57.378 58.200 -0.005 0.000 1.045 294 S CB 0.889 64.086 63.200 -0.006 0.000 0.873 294 S HN 0.481 nan 8.310 nan 0.000 0.516 295 R N 0.000 120.496 120.500 -0.006 0.000 2.786 295 R HA 0.000 4.340 4.340 0.000 0.000 0.208 295 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 295 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535