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 3hzz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVKDILDAIQ SKDATSADFA ALQLPESYRA ITVHKDETEM FAGLETRDKD DATA SEQUENCE PRKSIHLDEV PVPELGPGEA LVAVMASSVN YNSVWTSIFE PVSTFAFLER DATA SEQUENCE YGKLSPLTKR HDLPYHIIGS DLAGVVLRTG PGVNAWQPGD EVVAHCLSVE DATA SEQUENCE LESPDGHDDT MLDPEQRIWG FETNFGGLAE IALVKTNQLM PKPKHLTWEE DATA SEQUENCE AAAPGLVNST AYRQLVSRNG AAMKQGDNVL IWGASGGLGS YATQFALAGG DATA SEQUENCE ANPICVVSSP QKAEICRSMG AEAIIDRNAE GYKFWKDEHT QDPKEWKRFG DATA SEQUENCE KRIRELTGGE DIDIVFEHPG RETFGASVYV TRKGGTITTC ASTSGYMHEY DATA SEQUENCE DNRYLWMSLK RIIGSHFANY REAYEANRLI AKGKIHPTLS KTYSLEETGQ DATA SEQUENCE AAYDVHRNLH QGKVGVLCLA PEEGLGVRDA EMRAQHIDAI NRFRNV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.106 62.100 0.010 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 V N 2.652 122.579 119.914 0.021 0.000 2.407 3 V HA 0.013 4.133 4.120 -0.000 0.000 0.248 3 V C 2.722 178.820 176.094 0.007 0.000 1.055 3 V CA 2.167 64.480 62.300 0.022 0.000 1.049 3 V CB -0.465 31.381 31.823 0.038 0.000 0.662 3 V HN 0.425 nan 8.190 nan 0.000 0.455 4 K N 0.153 120.557 120.400 0.006 0.000 2.097 4 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 4 K C 1.741 178.335 176.600 -0.009 0.000 1.050 4 K CA 1.894 58.182 56.287 0.001 0.000 0.938 4 K CB -0.292 32.210 32.500 0.004 0.000 0.718 4 K HN 0.567 nan 8.250 nan 0.000 0.442 5 D N 0.651 121.042 120.400 -0.015 0.000 2.097 5 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 5 D C 1.934 178.205 176.300 -0.050 0.000 0.989 5 D CA 1.341 55.321 54.000 -0.033 0.000 0.827 5 D CB -0.036 40.743 40.800 -0.036 0.000 0.966 5 D HN 0.154 nan 8.370 nan 0.000 0.456 6 I N 0.235 120.786 120.570 -0.033 0.000 2.151 6 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 6 I C 2.201 178.316 176.117 -0.004 0.000 1.080 6 I CA 0.725 62.014 61.300 -0.018 0.000 1.339 6 I CB -0.165 37.840 38.000 0.007 0.000 1.039 6 I HN 0.096 nan 8.210 nan 0.000 0.409 7 L N 0.531 121.748 121.223 -0.010 0.000 2.083 7 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 7 L C 2.038 178.911 176.870 0.005 0.000 1.083 7 L CA 1.936 56.771 54.840 -0.009 0.000 0.752 7 L CB -0.812 41.238 42.059 -0.016 0.000 0.899 7 L HN 0.213 nan 8.230 nan 0.000 0.433 8 D N -0.043 120.351 120.400 -0.009 0.000 2.092 8 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 8 D C 2.143 178.432 176.300 -0.019 0.000 0.994 8 D CA 1.753 55.746 54.000 -0.010 0.000 0.828 8 D CB -0.178 40.606 40.800 -0.026 0.000 0.963 8 D HN 0.491 nan 8.370 nan 0.000 0.450 9 A N 1.094 123.865 122.820 -0.083 0.000 1.892 9 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 9 A C 2.443 180.040 177.584 0.022 0.000 1.188 9 A CA 1.383 53.309 52.037 -0.185 0.000 0.631 9 A CB -0.933 17.746 19.000 -0.535 0.000 0.822 9 A HN 0.241 nan 8.150 nan 0.000 0.447 10 I N -0.651 120.017 120.570 0.162 0.000 2.264 10 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 10 I C 2.687 178.953 176.117 0.248 0.000 1.111 10 I CA 1.630 63.113 61.300 0.304 0.000 1.382 10 I CB -0.380 37.712 38.000 0.153 0.000 1.060 10 I HN 0.445 nan 8.210 nan 0.000 0.418 11 Q N -0.213 119.681 119.800 0.157 0.000 2.331 11 Q HA 0.019 4.359 4.340 -0.000 0.000 0.203 11 Q C 1.176 177.247 176.000 0.119 0.000 0.944 11 Q CA 0.152 56.045 55.803 0.149 0.000 0.892 11 Q CB 0.157 28.958 28.738 0.105 0.000 0.983 11 Q HN 0.344 nan 8.270 nan 0.000 0.482 12 S N 0.217 115.973 115.700 0.092 0.000 2.549 12 S HA 0.183 4.653 4.470 -0.000 0.000 0.283 12 S C 1.024 175.681 174.600 0.095 0.000 1.320 12 S CA 0.390 58.630 58.200 0.067 0.000 1.058 12 S CB 1.190 64.403 63.200 0.020 0.000 0.882 12 S HN 0.326 nan 8.310 nan 0.000 0.498 13 K N 3.316 123.761 120.400 0.075 0.000 1.975 13 K HA 0.084 4.404 4.320 -0.000 0.000 0.210 13 K C 1.077 177.724 176.600 0.079 0.000 1.041 13 K CA 1.758 58.091 56.287 0.077 0.000 0.942 13 K CB -1.816 30.717 32.500 0.056 0.000 0.729 13 K HN 0.987 nan 8.250 nan 0.000 0.439 14 D N 0.424 120.859 120.400 0.058 0.000 2.422 14 D HA 0.586 5.226 4.640 -0.000 0.000 0.227 14 D C -0.236 176.096 176.300 0.053 0.000 1.190 14 D CA 0.132 54.165 54.000 0.055 0.000 0.905 14 D CB -0.039 40.784 40.800 0.037 0.000 1.034 14 D HN 0.952 nan 8.370 nan 0.000 0.507 15 A N 1.974 124.847 122.820 0.088 0.000 2.442 15 A HA 0.727 5.047 4.320 -0.000 0.000 0.284 15 A C 0.352 178.037 177.584 0.169 0.000 1.058 15 A CA -0.219 51.868 52.037 0.083 0.000 0.738 15 A CB 1.080 20.113 19.000 0.055 0.000 1.242 15 A HN 0.881 nan 8.150 nan 0.000 0.421 16 T N -0.242 114.384 114.554 0.121 0.000 2.904 16 T HA 0.392 4.742 4.350 -0.000 0.000 0.290 16 T C 1.399 176.266 174.700 0.278 0.000 1.018 16 T CA 0.457 62.652 62.100 0.158 0.000 1.075 16 T CB 1.425 70.348 68.868 0.090 0.000 0.986 16 T HN 1.055 nan 8.240 nan 0.000 0.523 17 S N 1.498 117.350 115.700 0.252 0.000 2.392 17 S HA -0.188 4.282 4.470 -0.000 0.000 0.232 17 S C 2.336 177.070 174.600 0.224 0.000 1.041 17 S CA 1.633 59.988 58.200 0.259 0.000 1.026 17 S CB -1.190 62.088 63.200 0.129 0.000 0.845 17 S HN 0.966 nan 8.310 nan 0.000 0.465 18 A N 1.362 124.264 122.820 0.137 0.000 1.933 18 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 18 A C 1.902 179.529 177.584 0.072 0.000 1.175 18 A CA 1.799 53.890 52.037 0.090 0.000 0.628 18 A CB -0.763 18.271 19.000 0.057 0.000 0.814 18 A HN 0.626 nan 8.150 nan 0.000 0.444 19 D N -0.688 119.742 120.400 0.050 0.000 2.097 19 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 19 D C 1.622 177.876 176.300 -0.077 0.000 0.989 19 D CA 1.207 55.175 54.000 -0.053 0.000 0.827 19 D CB -0.451 40.257 40.800 -0.153 0.000 0.966 19 D HN 0.482 nan 8.370 nan 0.000 0.456 20 F N 1.701 121.662 119.950 0.019 0.000 2.134 20 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 20 F C 2.580 178.387 175.800 0.011 0.000 1.097 20 F CA 1.040 59.050 58.000 0.016 0.000 1.264 20 F CB -0.555 38.460 39.000 0.024 0.000 1.001 20 F HN -0.083 nan 8.300 nan 0.000 0.479 21 A N -0.254 122.682 122.820 0.195 0.000 1.933 21 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 21 A C 2.233 179.856 177.584 0.065 0.000 1.175 21 A CA 1.598 53.701 52.037 0.111 0.000 0.628 21 A CB -1.178 17.875 19.000 0.088 0.000 0.814 21 A HN 0.276 nan 8.150 nan 0.000 0.444 22 A N -0.993 121.853 122.820 0.044 0.000 2.238 22 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 22 A C 0.748 178.333 177.584 0.002 0.000 1.177 22 A CA -0.241 51.806 52.037 0.017 0.000 0.804 22 A CB -0.410 18.593 19.000 0.006 0.000 0.823 22 A HN 0.416 nan 8.150 nan 0.000 0.482 23 L N 1.200 122.424 121.223 0.002 0.000 2.418 23 L HA 0.297 4.637 4.340 -0.000 0.000 0.274 23 L C 1.067 177.942 176.870 0.007 0.000 1.135 23 L CA -0.362 54.471 54.840 -0.012 0.000 0.870 23 L CB 0.616 42.664 42.059 -0.018 0.000 1.154 23 L HN 0.536 nan 8.230 nan 0.000 0.462 24 Q N 5.348 125.149 119.800 0.001 0.000 2.289 24 Q HA 0.334 4.674 4.340 -0.000 0.000 0.273 24 Q C -0.390 175.619 176.000 0.014 0.000 1.029 24 Q CA -0.257 55.551 55.803 0.009 0.000 0.896 24 Q CB 0.178 28.920 28.738 0.007 0.000 1.182 24 Q HN 0.617 nan 8.270 nan 0.000 0.385 25 L N 4.431 125.665 121.223 0.019 0.000 2.416 25 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 25 L C -1.552 175.341 176.870 0.039 0.000 1.161 25 L CA -1.620 53.235 54.840 0.025 0.000 0.845 25 L CB 0.774 42.846 42.059 0.022 0.000 1.119 25 L HN 0.667 nan 8.230 nan 0.000 0.464 26 P HA 0.062 nan 4.420 nan 0.000 0.272 26 P C 0.064 177.415 177.300 0.085 0.000 1.223 26 P CA -0.381 62.760 63.100 0.069 0.000 0.784 26 P CB 0.869 32.623 31.700 0.091 0.000 0.923 27 E N 0.219 120.457 120.200 0.063 0.000 2.110 27 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 27 E C 0.767 177.406 176.600 0.066 0.000 0.988 27 E CA 1.346 57.779 56.400 0.054 0.000 0.804 27 E CB -0.182 29.537 29.700 0.033 0.000 0.745 27 E HN 0.658 nan 8.360 nan 0.000 0.458 28 S N -0.845 114.900 115.700 0.074 0.000 2.550 28 S HA 0.550 5.020 4.470 -0.000 0.000 0.270 28 S C -0.987 173.683 174.600 0.117 0.000 1.145 28 S CA -1.119 57.106 58.200 0.043 0.000 0.852 28 S CB 1.242 64.420 63.200 -0.037 0.000 1.119 28 S HN 0.180 nan 8.310 nan 0.000 0.465 29 Y N -0.614 119.704 120.300 0.030 0.000 2.545 29 Y HA 0.766 5.316 4.550 -0.000 0.000 0.348 29 Y C -0.348 175.569 175.900 0.027 0.000 1.002 29 Y CA -1.412 56.706 58.100 0.030 0.000 1.039 29 Y CB 1.087 39.571 38.460 0.040 0.000 1.271 29 Y HN 0.733 nan 8.280 nan 0.000 0.467 30 R N 1.982 122.573 120.500 0.152 0.000 2.442 30 R HA 0.692 5.032 4.340 -0.000 0.000 0.291 30 R C -0.838 175.540 176.300 0.131 0.000 1.069 30 R CA -0.006 56.136 56.100 0.071 0.000 1.022 30 R CB 0.673 31.016 30.300 0.071 0.000 0.976 30 R HN 0.885 nan 8.270 nan 0.000 0.443 31 A N 3.318 126.164 122.820 0.043 0.000 2.549 31 A HA 0.462 4.782 4.320 -0.000 0.000 0.297 31 A C -0.950 176.663 177.584 0.049 0.000 1.061 31 A CA -0.808 51.280 52.037 0.085 0.000 0.690 31 A CB 1.131 20.171 19.000 0.067 0.000 1.287 31 A HN 0.579 nan 8.150 nan 0.000 0.402 32 I N 2.503 123.104 120.570 0.053 0.000 2.337 32 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 32 I C 0.857 176.992 176.117 0.029 0.000 1.046 32 I CA 0.845 62.161 61.300 0.027 0.000 1.324 32 I CB 1.330 39.327 38.000 -0.005 0.000 1.409 32 I HN 0.737 nan 8.210 nan 0.000 0.494 33 T N 3.948 118.544 114.554 0.069 0.000 2.930 33 T HA 0.854 5.204 4.350 -0.000 0.000 0.290 33 T C -0.179 174.604 174.700 0.138 0.000 1.052 33 T CA -0.849 61.331 62.100 0.135 0.000 1.017 33 T CB 1.683 70.710 68.868 0.264 0.000 1.137 33 T HN 0.303 nan 8.240 nan 0.000 0.511 34 V N -1.174 118.884 119.914 0.240 0.000 2.994 34 V HA 0.690 4.810 4.120 -0.000 0.000 0.318 34 V C -0.784 175.661 176.094 0.584 0.000 1.085 34 V CA -1.158 61.358 62.300 0.359 0.000 0.998 34 V CB 0.946 33.048 31.823 0.464 0.000 1.063 34 V HN 1.085 nan 8.190 nan 0.000 0.447 35 H N 0.567 119.891 119.070 0.422 0.000 2.469 35 H HA 0.409 4.965 4.556 -0.000 0.000 0.342 35 H C 0.533 175.777 175.328 -0.140 0.000 1.115 35 H CA -0.697 55.448 56.048 0.162 0.000 1.204 35 H CB 2.439 32.172 29.762 -0.048 0.000 1.492 35 H HN 0.800 nan 8.280 nan 0.000 0.499 36 K N 1.624 121.680 120.400 -0.573 0.000 2.103 36 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 36 K C 0.858 177.155 176.600 -0.505 0.000 1.048 36 K CA 1.916 57.529 56.287 -1.123 0.000 0.930 36 K CB -0.003 31.819 32.500 -1.129 0.000 0.716 36 K HN 0.713 nan 8.250 nan 0.000 0.444 37 D N -0.073 120.156 120.400 -0.285 0.000 2.378 37 D HA -0.121 4.519 4.640 -0.000 0.000 0.227 37 D C 0.398 176.598 176.300 -0.167 0.000 1.012 37 D CA 0.759 54.643 54.000 -0.194 0.000 0.905 37 D CB 0.036 40.757 40.800 -0.132 0.000 0.895 37 D HN 0.380 nan 8.370 nan 0.000 0.532 38 E N -0.844 119.238 120.200 -0.198 0.000 2.630 38 E HA 0.016 4.366 4.350 -0.000 0.000 0.218 38 E C 1.123 177.417 176.600 -0.509 0.000 0.977 38 E CA 0.214 56.493 56.400 -0.201 0.000 1.038 38 E CB 0.598 30.301 29.700 0.004 0.000 1.051 38 E HN 0.364 nan 8.360 nan 0.000 0.487 39 T N -1.348 112.771 114.554 -0.725 0.000 3.051 39 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 39 T C 1.366 175.687 174.700 -0.632 0.000 1.127 39 T CA 0.866 62.237 62.100 -1.215 0.000 1.107 39 T CB -0.063 68.400 68.868 -0.675 0.000 0.898 39 T HN 0.083 nan 8.240 nan 0.000 0.517 40 E N 0.653 120.642 120.200 -0.351 0.000 2.474 40 E HA 0.214 4.564 4.350 -0.000 0.000 0.195 40 E C 1.900 178.429 176.600 -0.119 0.000 1.039 40 E CA -0.000 56.307 56.400 -0.155 0.000 0.881 40 E CB -0.040 29.593 29.700 -0.111 0.000 0.970 40 E HN 0.761 nan 8.360 nan 0.000 0.486 41 M N -0.773 118.686 119.600 -0.234 0.000 2.460 41 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 41 M C 0.321 176.435 176.300 -0.309 0.000 1.071 41 M CA 1.399 56.517 55.300 -0.302 0.000 1.096 41 M CB -0.085 32.262 32.600 -0.422 0.000 1.408 41 M HN -0.101 nan 8.290 nan 0.000 0.463 42 F N 1.466 121.507 119.950 0.151 0.000 2.730 42 F HA 0.621 5.148 4.527 -0.000 0.000 0.295 42 F C 1.806 177.672 175.800 0.109 0.000 1.143 42 F CA -0.568 57.518 58.000 0.143 0.000 1.367 42 F CB -1.338 37.776 39.000 0.191 0.000 0.970 42 F HN 0.320 nan 8.300 nan 0.000 0.514 43 A N 1.007 123.935 122.820 0.181 0.000 3.608 43 A HA -0.294 4.026 4.320 -0.000 0.000 0.407 43 A C 1.959 179.625 177.584 0.136 0.000 1.377 43 A CA 1.947 54.057 52.037 0.123 0.000 1.323 43 A CB -1.478 17.574 19.000 0.086 0.000 1.016 43 A HN 0.634 nan 8.150 nan 0.000 0.477 44 G N -1.407 107.461 108.800 0.114 0.000 4.699 44 G HA2 0.522 4.482 3.960 -0.000 0.000 0.308 44 G HA3 0.522 4.482 3.960 -0.000 0.000 0.308 44 G C -0.207 174.755 174.900 0.102 0.000 1.399 44 G CA -0.238 44.922 45.100 0.100 0.000 1.221 44 G HN 0.484 nan 8.290 nan 0.000 0.596 45 L N 0.079 121.381 121.223 0.132 0.000 2.399 45 L HA 0.449 4.789 4.340 -0.000 0.000 0.265 45 L C 0.207 177.131 176.870 0.091 0.000 1.089 45 L CA -1.132 53.776 54.840 0.113 0.000 0.802 45 L CB 1.196 43.341 42.059 0.143 0.000 1.180 45 L HN 0.116 nan 8.230 nan 0.000 0.454 46 E N 0.497 120.735 120.200 0.065 0.000 2.373 46 E HA 0.040 4.390 4.350 -0.000 0.000 0.267 46 E C 0.918 177.550 176.600 0.052 0.000 1.032 46 E CA 0.014 56.445 56.400 0.051 0.000 0.889 46 E CB 0.961 30.677 29.700 0.028 0.000 0.984 46 E HN 0.584 nan 8.360 nan 0.000 0.425 47 T N 3.120 117.715 114.554 0.068 0.000 2.653 47 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 47 T C 1.653 176.397 174.700 0.073 0.000 1.035 47 T CA 2.117 64.271 62.100 0.090 0.000 1.154 47 T CB -0.150 68.803 68.868 0.142 0.000 0.862 47 T HN 0.544 nan 8.240 nan 0.000 0.441 48 R N 1.449 121.940 120.500 -0.016 0.000 2.193 48 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 48 R C 1.286 177.583 176.300 -0.005 0.000 1.110 48 R CA 1.579 57.613 56.100 -0.110 0.000 0.988 48 R CB -0.342 29.872 30.300 -0.143 0.000 0.871 48 R HN 0.315 nan 8.270 nan 0.000 0.458 49 D N 1.148 121.561 120.400 0.021 0.000 2.349 49 D HA 0.015 4.655 4.640 -0.000 0.000 0.215 49 D C -0.225 176.071 176.300 -0.007 0.000 1.016 49 D CA 0.497 54.517 54.000 0.033 0.000 0.870 49 D CB 0.232 41.056 40.800 0.041 0.000 0.917 49 D HN 0.302 nan 8.370 nan 0.000 0.524 50 K N 1.789 122.128 120.400 -0.102 0.000 2.349 50 K HA 0.113 4.433 4.320 -0.000 0.000 0.289 50 K C -0.374 175.956 176.600 -0.449 0.000 1.064 50 K CA -0.280 55.678 56.287 -0.549 0.000 0.947 50 K CB 0.916 32.958 32.500 -0.763 0.000 1.007 50 K HN -0.180 nan 8.250 nan 0.000 0.478 51 D N 4.390 124.567 120.400 -0.371 0.000 2.412 51 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 51 D C -1.877 174.391 176.300 -0.054 0.000 1.093 51 D CA -2.579 51.379 54.000 -0.069 0.000 0.850 51 D CB 1.534 42.341 40.800 0.012 0.000 1.046 51 D HN 0.137 nan 8.370 nan 0.000 0.507 52 P HA -0.105 nan 4.420 nan 0.000 0.221 52 P C 1.026 178.306 177.300 -0.033 0.000 1.145 52 P CA 0.879 63.924 63.100 -0.091 0.000 0.795 52 P CB 0.232 31.850 31.700 -0.136 0.000 0.775 53 R N -0.227 120.246 120.500 -0.044 0.000 2.193 53 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 53 R C 1.878 178.132 176.300 -0.076 0.000 1.110 53 R CA 1.106 57.152 56.100 -0.090 0.000 0.988 53 R CB -0.284 29.922 30.300 -0.156 0.000 0.871 53 R HN 0.307 nan 8.270 nan 0.000 0.458 54 K N -0.372 120.037 120.400 0.016 0.000 2.314 54 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 54 K C 1.845 178.423 176.600 -0.036 0.000 1.045 54 K CA 1.210 57.508 56.287 0.018 0.000 0.988 54 K CB 0.445 33.026 32.500 0.135 0.000 0.783 54 K HN 0.119 nan 8.250 nan 0.000 0.484 55 S N 0.009 115.735 115.700 0.042 0.000 2.505 55 S HA 0.197 4.667 4.470 -0.000 0.000 0.216 55 S C 0.702 175.262 174.600 -0.067 0.000 1.018 55 S CA -0.416 57.814 58.200 0.050 0.000 0.911 55 S CB 0.000 63.331 63.200 0.218 0.000 0.818 55 S HN 0.015 nan 8.310 nan 0.000 0.497 56 I N 3.741 124.217 120.570 -0.156 0.000 2.396 56 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 56 I C 0.155 176.095 176.117 -0.295 0.000 1.056 56 I CA -0.190 61.019 61.300 -0.151 0.000 1.365 56 I CB 0.475 38.407 38.000 -0.112 0.000 1.407 56 I HN 0.295 nan 8.210 nan 0.000 0.509 57 H N 6.438 125.436 119.070 -0.119 0.000 2.573 57 H HA 0.388 4.944 4.556 -0.000 0.000 0.351 57 H C -0.842 174.456 175.328 -0.051 0.000 1.163 57 H CA -0.860 55.124 56.048 -0.106 0.000 1.205 57 H CB 2.877 32.513 29.762 -0.210 0.000 1.605 57 H HN 0.299 nan 8.280 nan 0.000 0.525 58 L N 3.567 124.844 121.223 0.090 0.000 2.283 58 L HA 0.273 4.613 4.340 -0.000 0.000 0.281 58 L C -0.890 176.009 176.870 0.048 0.000 1.033 58 L CA -0.171 54.700 54.840 0.052 0.000 0.848 58 L CB 0.422 42.498 42.059 0.029 0.000 1.226 58 L HN 0.626 nan 8.230 nan 0.000 0.429 59 D N 3.491 123.900 120.400 0.015 0.000 2.252 59 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 59 D C -0.311 175.918 176.300 -0.119 0.000 1.009 59 D CA -0.384 53.585 54.000 -0.051 0.000 0.870 59 D CB 2.114 42.849 40.800 -0.108 0.000 1.251 59 D HN 0.388 nan 8.370 nan 0.000 0.460 60 E N 1.092 121.214 120.200 -0.131 0.000 2.180 60 E HA 0.253 4.603 4.350 -0.000 0.000 0.283 60 E C -0.150 176.291 176.600 -0.265 0.000 1.061 60 E CA -0.334 55.971 56.400 -0.160 0.000 0.861 60 E CB 1.373 31.016 29.700 -0.095 0.000 1.056 60 E HN 0.239 nan 8.360 nan 0.000 0.407 61 V N 1.136 120.821 119.914 -0.381 0.000 2.769 61 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 61 V C -2.544 173.357 176.094 -0.321 0.000 1.061 61 V CA -2.621 59.433 62.300 -0.409 0.000 0.931 61 V CB 1.996 33.541 31.823 -0.463 0.000 1.010 61 V HN 0.370 nan 8.190 nan 0.000 0.433 62 P HA 0.283 nan 4.420 nan 0.000 0.276 62 P C -0.315 177.061 177.300 0.127 0.000 1.244 62 P CA -0.213 62.904 63.100 0.029 0.000 0.801 62 P CB 1.303 33.049 31.700 0.077 0.000 1.006 63 V N 3.799 123.825 119.914 0.187 0.000 2.555 63 V HA 0.132 4.252 4.120 -0.000 0.000 0.286 63 V C -1.356 174.784 176.094 0.076 0.000 1.044 63 V CA -1.046 61.404 62.300 0.251 0.000 1.026 63 V CB -0.194 31.735 31.823 0.176 0.000 0.981 63 V HN 0.641 nan 8.190 nan 0.000 0.480 64 P HA 0.163 nan 4.420 nan 0.000 0.272 64 P C -0.492 176.682 177.300 -0.211 0.000 1.230 64 P CA -0.425 62.469 63.100 -0.343 0.000 0.788 64 P CB 0.725 31.765 31.700 -1.099 0.000 0.949 65 E N 0.691 120.786 120.200 -0.175 0.000 2.324 65 E HA 0.177 4.527 4.350 -0.000 0.000 0.271 65 E C -0.665 175.865 176.600 -0.115 0.000 1.028 65 E CA -0.406 55.932 56.400 -0.103 0.000 0.890 65 E CB -0.038 29.625 29.700 -0.062 0.000 1.004 65 E HN 0.236 nan 8.360 nan 0.000 0.431 66 L N 5.201 126.376 121.223 -0.079 0.000 2.315 66 L HA 0.473 4.813 4.340 -0.000 0.000 0.283 66 L C 0.301 177.151 176.870 -0.034 0.000 1.089 66 L CA 0.459 55.261 54.840 -0.063 0.000 0.833 66 L CB 0.525 42.555 42.059 -0.048 0.000 1.170 66 L HN 0.537 nan 8.230 nan 0.000 0.442 67 G N 4.832 113.619 108.800 -0.022 0.000 2.613 67 G HA2 0.596 4.556 3.960 -0.000 0.000 0.303 67 G HA3 0.596 4.556 3.960 -0.000 0.000 0.303 67 G C -2.842 172.063 174.900 0.007 0.000 1.312 67 G CA -1.481 43.619 45.100 0.001 0.000 1.036 67 G HN 0.528 nan 8.290 nan 0.000 0.513 68 P HA 0.237 nan 4.420 nan 0.000 0.268 68 P C 0.827 178.140 177.300 0.021 0.000 1.205 68 P CA 1.373 64.484 63.100 0.019 0.000 0.771 68 P CB 1.048 32.762 31.700 0.023 0.000 0.858 69 G N 0.946 109.758 108.800 0.020 0.000 2.168 69 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 69 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 69 G C 0.019 174.915 174.900 -0.007 0.000 0.977 69 G CA 0.060 45.170 45.100 0.017 0.000 0.659 69 G HN 0.562 nan 8.290 nan 0.000 0.533 70 E N -0.442 119.750 120.200 -0.012 0.000 2.264 70 E HA 0.784 5.134 4.350 -0.000 0.000 0.260 70 E C 0.030 176.598 176.600 -0.054 0.000 0.961 70 E CA -0.304 56.070 56.400 -0.043 0.000 0.834 70 E CB 1.898 31.582 29.700 -0.027 0.000 1.230 70 E HN 0.834 nan 8.360 nan 0.000 0.412 71 A N 1.614 124.377 122.820 -0.095 0.000 2.455 71 A HA 0.516 4.836 4.320 -0.000 0.000 0.300 71 A C -1.323 176.193 177.584 -0.114 0.000 1.040 71 A CA -0.648 51.332 52.037 -0.096 0.000 0.697 71 A CB 0.753 19.680 19.000 -0.122 0.000 1.265 71 A HN 0.491 nan 8.150 nan 0.000 0.407 72 L N 2.140 123.307 121.223 -0.093 0.000 2.305 72 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 72 L C -0.209 176.595 176.870 -0.110 0.000 1.085 72 L CA -0.589 54.189 54.840 -0.103 0.000 0.813 72 L CB 1.479 43.484 42.059 -0.090 0.000 1.157 72 L HN 0.553 nan 8.230 nan 0.000 0.436 73 V N 3.569 123.406 119.914 -0.129 0.000 2.709 73 V HA 0.747 4.866 4.120 -0.000 0.000 0.308 73 V C -0.175 175.838 176.094 -0.135 0.000 1.062 73 V CA -0.520 61.700 62.300 -0.134 0.000 0.901 73 V CB 1.932 33.656 31.823 -0.166 0.000 1.003 73 V HN 0.801 nan 8.190 nan 0.000 0.425 74 A N 6.202 128.947 122.820 -0.125 0.000 2.404 74 A HA 0.638 4.958 4.320 -0.000 0.000 0.273 74 A C -0.272 177.216 177.584 -0.161 0.000 1.144 74 A CA -0.221 51.735 52.037 -0.135 0.000 0.806 74 A CB 0.380 19.324 19.000 -0.093 0.000 1.080 74 A HN 1.174 nan 8.150 nan 0.000 0.509 75 V N 5.346 125.177 119.914 -0.138 0.000 2.406 75 V HA 0.112 4.232 4.120 -0.000 0.000 0.272 75 V C 0.933 176.916 176.094 -0.184 0.000 1.043 75 V CA -0.398 61.832 62.300 -0.118 0.000 0.915 75 V CB 1.163 32.975 31.823 -0.017 0.000 0.988 75 V HN 1.009 nan 8.190 nan 0.000 0.466 76 M N 3.128 122.545 119.600 -0.305 0.000 2.325 76 M HA 0.346 4.825 4.480 -0.000 0.000 0.265 76 M C 0.680 176.880 176.300 -0.167 0.000 1.094 76 M CA 0.956 55.991 55.300 -0.441 0.000 1.161 76 M CB -0.108 31.780 32.600 -1.188 0.000 1.358 76 M HN 0.739 nan 8.290 nan 0.000 0.446 77 A N -1.189 121.611 122.820 -0.033 0.000 2.609 77 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 77 A C -0.686 176.947 177.584 0.083 0.000 1.096 77 A CA -0.445 51.630 52.037 0.065 0.000 0.684 77 A CB 1.790 20.880 19.000 0.151 0.000 1.282 77 A HN 0.144 nan 8.150 nan 0.000 0.412 78 S N -1.119 114.628 115.700 0.079 0.000 2.790 78 S HA 0.888 5.358 4.470 -0.000 0.000 0.292 78 S C -0.593 174.042 174.600 0.059 0.000 1.197 78 S CA 0.356 58.602 58.200 0.076 0.000 0.851 78 S CB 1.381 64.618 63.200 0.062 0.000 1.217 78 S HN 2.308 nan 8.310 nan 0.000 0.526 79 S N -0.040 115.683 115.700 0.038 0.000 2.661 79 S HA 0.790 5.260 4.470 -0.000 0.000 0.285 79 S C -1.501 173.090 174.600 -0.016 0.000 1.138 79 S CA -0.628 57.583 58.200 0.018 0.000 0.855 79 S CB 1.131 64.338 63.200 0.012 0.000 1.136 79 S HN 0.659 nan 8.310 nan 0.000 0.484 80 V N 2.855 122.749 119.914 -0.033 0.000 2.370 80 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 80 V C -0.111 175.913 176.094 -0.116 0.000 1.029 80 V CA -0.709 61.549 62.300 -0.070 0.000 0.870 80 V CB 0.703 32.484 31.823 -0.071 0.000 0.984 80 V HN 0.834 nan 8.190 nan 0.000 0.451 81 N N 2.445 121.077 118.700 -0.113 0.000 2.483 81 N HA 0.344 5.084 4.740 -0.000 0.000 0.285 81 N C 0.408 175.847 175.510 -0.119 0.000 1.210 81 N CA -0.579 52.383 53.050 -0.148 0.000 0.931 81 N CB 1.564 40.018 38.487 -0.055 0.000 1.220 81 N HN 0.477 nan 8.380 nan 0.000 0.542 82 Y N 1.521 121.822 120.300 0.002 0.000 2.128 82 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 82 Y C 2.360 178.309 175.900 0.080 0.000 1.154 82 Y CA 1.486 59.587 58.100 0.000 0.000 1.149 82 Y CB -0.603 37.930 38.460 0.122 0.000 0.976 82 Y HN 0.624 nan 8.280 nan 0.000 0.505 83 N N -0.270 118.583 118.700 0.255 0.000 2.192 83 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 83 N C 1.498 177.075 175.510 0.111 0.000 1.013 83 N CA 1.857 54.950 53.050 0.072 0.000 0.863 83 N CB -1.045 37.227 38.487 -0.357 0.000 0.990 83 N HN 0.255 nan 8.380 nan 0.000 0.430 84 S N 0.110 115.836 115.700 0.043 0.000 2.383 84 S HA 0.012 4.482 4.470 -0.000 0.000 0.227 84 S C 2.140 176.718 174.600 -0.037 0.000 1.026 84 S CA 0.882 59.079 58.200 -0.004 0.000 0.981 84 S CB -0.266 62.895 63.200 -0.065 0.000 0.818 84 S HN 0.232 nan 8.310 nan 0.000 0.472 85 V N 0.202 120.072 119.914 -0.074 0.000 2.323 85 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 85 V C 1.901 177.874 176.094 -0.201 0.000 1.041 85 V CA 1.309 63.487 62.300 -0.203 0.000 1.025 85 V CB -0.880 30.782 31.823 -0.269 0.000 0.656 85 V HN 0.572 nan 8.190 nan 0.000 0.451 86 W N 0.594 121.884 121.300 -0.017 0.000 2.342 86 W HA -0.197 4.463 4.660 -0.000 0.000 0.297 86 W C 2.657 179.198 176.519 0.036 0.000 1.213 86 W CA 1.641 58.997 57.345 0.019 0.000 1.251 86 W CB -0.912 28.590 29.460 0.069 0.000 1.136 86 W HN 0.139 nan 8.180 nan 0.000 0.526 87 T N -0.206 114.518 114.554 0.284 0.000 2.684 87 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 87 T C 1.919 176.526 174.700 -0.155 0.000 1.036 87 T CA 2.137 64.335 62.100 0.163 0.000 1.148 87 T CB -0.860 68.090 68.868 0.137 0.000 0.863 87 T HN 0.258 nan 8.240 nan 0.000 0.436 88 S N 1.925 117.488 115.700 -0.227 0.000 2.474 88 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 88 S C 1.889 176.147 174.600 -0.570 0.000 0.997 88 S CA 0.875 58.842 58.200 -0.388 0.000 0.949 88 S CB -0.857 62.201 63.200 -0.237 0.000 0.766 88 S HN 0.783 nan 8.310 nan 0.000 0.517 89 I N -4.421 115.893 120.570 -0.427 0.000 4.018 89 I HA 0.476 4.645 4.170 -0.000 0.000 0.337 89 I C -0.500 175.682 176.117 0.109 0.000 1.327 89 I CA -0.742 60.414 61.300 -0.239 0.000 1.100 89 I CB -0.320 37.461 38.000 -0.365 0.000 1.025 89 I HN 0.032 nan 8.210 nan 0.000 0.396 90 F N 1.149 121.284 119.950 0.309 0.000 3.040 90 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 90 F C 0.139 176.107 175.800 0.281 0.000 0.948 90 F CA 0.528 58.706 58.000 0.297 0.000 1.022 90 F CB -2.591 36.583 39.000 0.289 0.000 1.023 90 F HN 0.410 nan 8.300 nan 0.000 0.742 91 E N 0.012 120.466 120.200 0.424 0.000 2.256 91 E HA 0.350 4.700 4.350 -0.000 0.000 0.267 91 E C -1.725 175.024 176.600 0.247 0.000 0.892 91 E CA -1.998 54.624 56.400 0.370 0.000 0.775 91 E CB 1.842 31.848 29.700 0.511 0.000 1.207 91 E HN -0.155 nan 8.360 nan 0.000 0.420 92 P HA -0.078 nan 4.420 nan 0.000 0.217 92 P C 0.091 177.476 177.300 0.142 0.000 1.151 92 P CA 0.727 63.875 63.100 0.079 0.000 0.828 92 P CB 0.184 31.878 31.700 -0.009 0.000 0.788 93 V N -4.584 115.418 119.914 0.147 0.000 3.046 93 V HA 0.577 4.696 4.120 -0.000 0.000 0.316 93 V C 0.213 176.444 176.094 0.228 0.000 1.104 93 V CA -1.423 60.977 62.300 0.166 0.000 1.006 93 V CB 1.283 33.172 31.823 0.110 0.000 1.058 93 V HN -0.101 nan 8.190 nan 0.000 0.440 94 S N 1.017 116.874 115.700 0.261 0.000 2.558 94 S HA 0.081 4.550 4.470 -0.000 0.000 0.288 94 S C 1.507 176.244 174.600 0.227 0.000 1.318 94 S CA 0.393 58.810 58.200 0.362 0.000 1.056 94 S CB 0.742 64.135 63.200 0.322 0.000 0.853 94 S HN 1.430 nan 8.310 nan 0.000 0.505 95 T N 2.917 117.574 114.554 0.172 0.000 2.962 95 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 95 T C 1.345 175.929 174.700 -0.193 0.000 1.088 95 T CA 0.927 62.945 62.100 -0.137 0.000 1.127 95 T CB -0.571 68.158 68.868 -0.233 0.000 0.883 95 T HN 0.621 nan 8.240 nan 0.000 0.493 96 F N 2.145 122.106 119.950 0.019 0.000 2.293 96 F HA 0.216 4.743 4.527 -0.000 0.000 0.300 96 F C 2.815 178.601 175.800 -0.024 0.000 1.086 96 F CA 0.468 58.451 58.000 -0.028 0.000 1.375 96 F CB -0.761 38.237 39.000 -0.004 0.000 1.045 96 F HN 0.253 nan 8.300 nan 0.000 0.516 97 A N 0.095 123.018 122.820 0.170 0.000 1.883 97 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 97 A C 2.099 179.725 177.584 0.070 0.000 1.186 97 A CA 1.685 53.784 52.037 0.104 0.000 0.624 97 A CB -1.344 17.716 19.000 0.099 0.000 0.822 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 F N -0.006 119.904 119.950 -0.067 0.000 2.113 98 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 98 F C 1.824 177.582 175.800 -0.069 0.000 1.103 98 F CA 1.438 59.383 58.000 -0.091 0.000 1.248 98 F CB -0.237 38.656 39.000 -0.180 0.000 0.999 98 F HN 0.134 nan 8.300 nan 0.000 0.475 99 L N 0.963 122.180 121.223 -0.009 0.000 2.013 99 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 99 L C 2.353 179.194 176.870 -0.049 0.000 1.073 99 L CA 1.906 56.710 54.840 -0.060 0.000 0.753 99 L CB -1.216 40.749 42.059 -0.157 0.000 0.890 99 L HN 0.234 nan 8.230 nan 0.000 0.432 100 E N -1.124 119.057 120.200 -0.032 0.000 2.058 100 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 100 E C 2.370 178.916 176.600 -0.090 0.000 0.997 100 E CA 1.162 57.543 56.400 -0.031 0.000 0.801 100 E CB -0.092 29.607 29.700 -0.002 0.000 0.746 100 E HN 0.400 nan 8.360 nan 0.000 0.450 101 R N -0.360 120.047 120.500 -0.154 0.000 2.092 101 R HA -0.153 4.186 4.340 -0.000 0.000 0.231 101 R C 2.339 178.500 176.300 -0.232 0.000 1.119 101 R CA 1.230 57.217 56.100 -0.189 0.000 0.970 101 R CB -0.367 29.805 30.300 -0.212 0.000 0.864 101 R HN 0.290 nan 8.270 nan 0.000 0.440 102 Y N 0.969 120.957 120.300 -0.521 0.000 2.242 102 Y HA -0.047 4.503 4.550 -0.000 0.000 0.291 102 Y C 2.117 177.895 175.900 -0.203 0.000 1.137 102 Y CA 1.436 59.257 58.100 -0.465 0.000 1.181 102 Y CB -0.549 37.514 38.460 -0.661 0.000 0.989 102 Y HN 0.022 nan 8.280 nan 0.000 0.527 103 G N -0.462 108.237 108.800 -0.169 0.000 2.708 103 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.210 103 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.210 103 G C 1.595 176.396 174.900 -0.165 0.000 1.141 103 G CA 0.877 45.880 45.100 -0.161 0.000 0.788 103 G HN 0.510 nan 8.290 nan 0.000 0.531 104 K N -0.165 120.130 120.400 -0.176 0.000 2.361 104 K HA 0.437 4.757 4.320 -0.000 0.000 0.196 104 K C 2.094 178.612 176.600 -0.136 0.000 1.039 104 K CA 0.504 56.714 56.287 -0.129 0.000 1.001 104 K CB -0.331 32.106 32.500 -0.104 0.000 0.795 104 K HN 0.229 nan 8.250 nan 0.000 0.495 105 L N 0.913 122.017 121.223 -0.197 0.000 1.994 105 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 105 L C 1.336 178.128 176.870 -0.129 0.000 1.071 105 L CA 2.162 56.901 54.840 -0.168 0.000 0.745 105 L CB 0.010 41.937 42.059 -0.220 0.000 0.892 105 L HN 0.622 nan 8.230 nan 0.000 0.431 106 S N -4.306 111.306 115.700 -0.148 0.000 2.656 106 S HA 0.446 4.916 4.470 -0.000 0.000 0.273 106 S C -2.375 172.178 174.600 -0.079 0.000 1.168 106 S CA -0.985 57.159 58.200 -0.093 0.000 0.817 106 S CB 1.055 64.210 63.200 -0.074 0.000 1.146 106 S HN -0.216 nan 8.310 nan 0.000 0.475 107 P HA 0.018 nan 4.420 nan 0.000 0.219 107 P C 1.349 178.640 177.300 -0.016 0.000 1.146 107 P CA 0.616 63.698 63.100 -0.029 0.000 0.808 107 P CB -0.008 31.681 31.700 -0.019 0.000 0.779 108 L N -0.521 120.694 121.223 -0.012 0.000 2.056 108 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 108 L C 2.427 179.341 176.870 0.074 0.000 1.078 108 L CA 2.377 57.233 54.840 0.026 0.000 0.749 108 L CB -1.963 40.117 42.059 0.035 0.000 0.901 108 L HN 0.106 nan 8.230 nan 0.000 0.433 109 T N -3.835 110.697 114.554 -0.036 0.000 2.985 109 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 109 T C 1.957 176.664 174.700 0.011 0.000 1.076 109 T CA 0.990 63.006 62.100 -0.141 0.000 1.135 109 T CB -0.158 68.189 68.868 -0.869 0.000 0.890 109 T HN 0.001 nan 8.240 nan 0.000 0.480 110 K N 1.601 121.983 120.400 -0.030 0.000 2.152 110 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 110 K C 2.404 179.038 176.600 0.057 0.000 1.048 110 K CA 1.085 57.372 56.287 -0.001 0.000 0.933 110 K CB -0.391 32.095 32.500 -0.024 0.000 0.721 110 K HN 0.444 nan 8.250 nan 0.000 0.447 111 R N -0.558 119.982 120.500 0.067 0.000 2.133 111 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 111 R C 2.128 178.492 176.300 0.106 0.000 1.151 111 R CA 1.787 57.926 56.100 0.064 0.000 0.971 111 R CB -0.594 29.689 30.300 -0.027 0.000 0.866 111 R HN 0.481 nan 8.270 nan 0.000 0.447 112 H N -0.458 118.757 119.070 0.242 0.000 2.502 112 H HA -0.003 4.553 4.556 -0.000 0.000 0.283 112 H C 0.248 175.534 175.328 -0.069 0.000 1.015 112 H CA 0.432 56.527 56.048 0.079 0.000 1.298 112 H CB -0.042 29.838 29.762 0.197 0.000 1.411 112 H HN 0.086 nan 8.280 nan 0.000 0.556 113 D N 1.366 121.818 120.400 0.086 0.000 2.435 113 D HA 0.196 4.836 4.640 -0.000 0.000 0.230 113 D C -0.389 175.885 176.300 -0.044 0.000 1.215 113 D CA 0.099 54.108 54.000 0.015 0.000 0.947 113 D CB -0.405 40.406 40.800 0.019 0.000 1.048 113 D HN 0.136 nan 8.370 nan 0.000 0.512 114 L N 3.750 124.907 121.223 -0.110 0.000 2.309 114 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 114 L C -1.467 175.325 176.870 -0.129 0.000 1.021 114 L CA -2.161 52.534 54.840 -0.241 0.000 0.823 114 L CB 2.211 43.896 42.059 -0.624 0.000 1.366 114 L HN 0.048 nan 8.230 nan 0.000 0.423 115 P HA -0.094 nan 4.420 nan 0.000 0.222 115 P C -1.053 176.329 177.300 0.136 0.000 1.147 115 P CA 1.227 64.300 63.100 -0.046 0.000 0.790 115 P CB -0.029 31.666 31.700 -0.009 0.000 0.780 116 Y N -2.856 117.604 120.300 0.267 0.000 2.587 116 Y HA 0.640 5.189 4.550 -0.000 0.000 0.337 116 Y C -0.191 175.974 175.900 0.440 0.000 1.065 116 Y CA -1.809 56.550 58.100 0.432 0.000 1.126 116 Y CB 0.753 39.368 38.460 0.259 0.000 1.279 116 Y HN -0.162 nan 8.280 nan 0.000 0.489 117 H N 2.815 122.105 119.070 0.368 0.000 2.970 117 H HA 0.467 5.023 4.556 -0.000 0.000 0.315 117 H C -1.353 174.001 175.328 0.042 0.000 0.992 117 H CA -0.948 55.070 56.048 -0.050 0.000 1.363 117 H CB 0.887 30.334 29.762 -0.525 0.000 1.532 117 H HN 0.805 nan 8.280 nan 0.000 0.514 118 I N 7.794 128.430 120.570 0.110 0.000 2.505 118 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 118 I C 0.896 176.838 176.117 -0.292 0.000 1.104 118 I CA 0.087 61.383 61.300 -0.007 0.000 1.387 118 I CB -0.030 38.056 38.000 0.143 0.000 1.404 118 I HN 0.425 nan 8.210 nan 0.000 0.528 119 I N 3.031 123.386 120.570 -0.359 0.000 2.934 119 I HA 0.975 5.145 4.170 -0.000 0.000 0.315 119 I C 0.430 176.369 176.117 -0.296 0.000 0.997 119 I CA -0.679 60.368 61.300 -0.421 0.000 1.184 119 I CB 1.579 39.366 38.000 -0.355 0.000 1.400 119 I HN 0.683 nan 8.210 nan 0.000 0.549 120 G N 1.884 110.488 108.800 -0.328 0.000 3.088 120 G HA2 0.026 3.986 3.960 -0.000 0.000 0.620 120 G HA3 0.026 3.986 3.960 -0.000 0.000 0.620 120 G C -0.425 174.089 174.900 -0.644 0.000 1.375 120 G CA -0.230 44.660 45.100 -0.350 0.000 1.016 120 G HN 0.689 nan 8.290 nan 0.000 0.590 121 S N 0.854 116.328 115.700 -0.377 0.000 2.603 121 S HA 0.297 4.767 4.470 -0.000 0.000 0.232 121 S C 0.303 174.982 174.600 0.132 0.000 1.016 121 S CA -0.012 58.027 58.200 -0.268 0.000 0.976 121 S CB 0.558 63.727 63.200 -0.052 0.000 0.921 121 S HN 0.655 nan 8.310 nan 0.000 0.516 122 D N 0.770 121.246 120.400 0.127 0.000 2.374 122 D HA 0.684 5.324 4.640 -0.000 0.000 0.239 122 D C -0.948 175.545 176.300 0.322 0.000 0.991 122 D CA -0.352 53.799 54.000 0.253 0.000 0.960 122 D CB 2.241 43.112 40.800 0.118 0.000 1.284 122 D HN 0.063 nan 8.370 nan 0.000 0.512 123 L N 0.139 121.510 121.223 0.248 0.000 2.591 123 L HA 0.658 4.997 4.340 -0.000 0.000 0.257 123 L C -2.018 174.919 176.870 0.112 0.000 0.935 123 L CA -0.345 54.610 54.840 0.191 0.000 0.873 123 L CB 1.784 43.954 42.059 0.185 0.000 1.397 123 L HN 0.522 nan 8.230 nan 0.000 0.414 124 A N 2.762 125.652 122.820 0.116 0.000 2.427 124 A HA 0.985 5.305 4.320 -0.000 0.000 0.298 124 A C -0.415 177.229 177.584 0.101 0.000 1.036 124 A CA 0.300 52.442 52.037 0.175 0.000 0.701 124 A CB 1.673 20.853 19.000 0.300 0.000 1.250 124 A HN 1.236 nan 8.150 nan 0.000 0.412 125 G N -0.744 108.106 108.800 0.083 0.000 2.392 125 G HA2 0.633 4.593 3.960 -0.000 0.000 0.260 125 G HA3 0.633 4.593 3.960 -0.000 0.000 0.260 125 G C -1.307 173.552 174.900 -0.068 0.000 1.226 125 G CA 0.390 45.387 45.100 -0.173 0.000 0.913 125 G HN 2.197 nan 8.290 nan 0.000 0.483 126 V N -0.289 119.534 119.914 -0.152 0.000 2.841 126 V HA 0.744 4.863 4.120 -0.000 0.000 0.310 126 V C -0.304 175.685 176.094 -0.175 0.000 1.090 126 V CA -0.778 61.435 62.300 -0.144 0.000 0.930 126 V CB 1.662 33.381 31.823 -0.173 0.000 1.014 126 V HN 1.084 nan 8.190 nan 0.000 0.425 127 V N 7.115 126.918 119.914 -0.186 0.000 2.529 127 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 127 V C 1.099 177.124 176.094 -0.116 0.000 1.028 127 V CA 0.565 62.780 62.300 -0.142 0.000 1.074 127 V CB 0.622 32.396 31.823 -0.081 0.000 0.958 127 V HN 0.910 nan 8.190 nan 0.000 0.481 128 L N 4.151 125.345 121.223 -0.048 0.000 2.347 128 L HA 0.331 4.671 4.340 -0.000 0.000 0.196 128 L C 0.883 177.775 176.870 0.036 0.000 1.072 128 L CA 0.595 55.454 54.840 0.032 0.000 0.817 128 L CB 0.079 42.150 42.059 0.020 0.000 1.029 128 L HN 0.525 nan 8.230 nan 0.000 0.478 129 R N 0.045 120.545 120.500 0.001 0.000 2.698 129 R HA 0.475 4.815 4.340 -0.000 0.000 0.275 129 R C -1.014 175.283 176.300 -0.005 0.000 1.001 129 R CA -0.361 55.743 56.100 0.008 0.000 0.896 129 R CB 1.912 32.213 30.300 0.001 0.000 1.218 129 R HN 0.011 nan 8.270 nan 0.000 0.462 130 T N -1.692 112.870 114.554 0.012 0.000 2.863 130 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 130 T C 0.467 175.174 174.700 0.012 0.000 1.009 130 T CA -0.835 61.273 62.100 0.014 0.000 0.989 130 T CB 2.352 71.249 68.868 0.048 0.000 1.004 130 T HN 0.589 nan 8.240 nan 0.000 0.455 131 G N 1.470 110.273 108.800 0.006 0.000 2.557 131 G HA2 0.627 4.587 3.960 -0.000 0.000 0.292 131 G HA3 0.627 4.587 3.960 -0.000 0.000 0.292 131 G C -2.730 172.180 174.900 0.017 0.000 1.237 131 G CA -1.888 43.215 45.100 0.007 0.000 0.978 131 G HN 0.608 nan 8.290 nan 0.000 0.498 132 P HA 0.177 nan 4.420 nan 0.000 0.266 132 P C 0.915 178.229 177.300 0.024 0.000 1.193 132 P CA 1.535 64.646 63.100 0.018 0.000 0.770 132 P CB 0.725 32.435 31.700 0.015 0.000 0.836 133 G N 0.184 108.999 108.800 0.025 0.000 2.162 133 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 133 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 133 G C -0.080 174.842 174.900 0.037 0.000 0.976 133 G CA -0.087 45.030 45.100 0.029 0.000 0.655 133 G HN 0.541 nan 8.290 nan 0.000 0.533 134 V N 0.141 120.080 119.914 0.041 0.000 2.417 134 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 134 V C 0.630 176.756 176.094 0.053 0.000 1.024 134 V CA 0.126 62.462 62.300 0.061 0.000 0.861 134 V CB 1.597 33.465 31.823 0.075 0.000 0.985 134 V HN 0.362 nan 8.190 nan 0.000 0.436 135 N N 2.683 121.410 118.700 0.045 0.000 2.166 135 N HA 0.190 4.930 4.740 -0.000 0.000 0.222 135 N C 1.646 177.136 175.510 -0.034 0.000 1.282 135 N CA 0.509 53.565 53.050 0.010 0.000 0.890 135 N CB 0.580 39.064 38.487 -0.005 0.000 1.114 135 N HN 0.664 nan 8.380 nan 0.000 0.494 136 A N 0.071 122.866 122.820 -0.043 0.000 2.014 136 A HA 0.061 4.380 4.320 -0.000 0.000 0.218 136 A C -0.290 176.983 177.584 -0.517 0.000 1.163 136 A CA 0.807 52.689 52.037 -0.258 0.000 0.652 136 A CB -0.198 18.674 19.000 -0.214 0.000 0.808 136 A HN 0.319 nan 8.150 nan 0.000 0.449 137 W N -0.537 120.762 121.300 -0.001 0.000 2.785 137 W HA 0.581 5.241 4.660 -0.000 0.000 0.333 137 W C -0.456 176.052 176.519 -0.019 0.000 1.062 137 W CA -0.611 56.728 57.345 -0.010 0.000 1.233 137 W CB 1.191 30.643 29.460 -0.013 0.000 1.413 137 W HN -0.018 nan 8.180 nan 0.000 0.489 138 Q N 2.285 122.204 119.800 0.197 0.000 2.301 138 Q HA 0.465 4.805 4.340 -0.000 0.000 0.267 138 Q C -2.340 173.704 176.000 0.074 0.000 1.035 138 Q CA -2.328 53.536 55.803 0.103 0.000 0.856 138 Q CB 1.206 29.976 28.738 0.053 0.000 1.337 138 Q HN 0.027 nan 8.270 nan 0.000 0.450 139 P HA -0.020 nan 4.420 nan 0.000 0.265 139 P C 0.637 177.838 177.300 -0.164 0.000 1.187 139 P CA 1.391 64.480 63.100 -0.018 0.000 0.766 139 P CB 0.310 32.070 31.700 0.100 0.000 0.820 140 G N 1.302 109.717 108.800 -0.641 0.000 2.199 140 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 140 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 140 G C -0.148 174.495 174.900 -0.428 0.000 0.982 140 G CA -0.259 44.197 45.100 -1.073 0.000 0.632 140 G HN 0.513 nan 8.290 nan 0.000 0.529 141 D N 1.757 122.052 120.400 -0.174 0.000 2.348 141 D HA 0.400 5.040 4.640 -0.000 0.000 0.253 141 D C 0.644 176.959 176.300 0.025 0.000 1.161 141 D CA 0.183 54.207 54.000 0.040 0.000 0.876 141 D CB 0.679 41.653 40.800 0.289 0.000 1.160 141 D HN 0.510 nan 8.370 nan 0.000 0.459 142 E N 1.069 121.326 120.200 0.096 0.000 2.257 142 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 142 E C -0.094 176.587 176.600 0.135 0.000 1.049 142 E CA -0.430 56.065 56.400 0.158 0.000 0.876 142 E CB 1.027 30.842 29.700 0.192 0.000 1.035 142 E HN 0.243 nan 8.360 nan 0.000 0.419 143 V N 0.376 120.335 119.914 0.076 0.000 2.962 143 V HA 0.740 4.860 4.120 -0.000 0.000 0.313 143 V C -0.213 175.872 176.094 -0.015 0.000 1.099 143 V CA -1.037 61.229 62.300 -0.058 0.000 0.971 143 V CB 1.616 33.249 31.823 -0.315 0.000 1.028 143 V HN 0.415 nan 8.190 nan 0.000 0.430 144 V N -0.199 119.688 119.914 -0.044 0.000 3.046 144 V HA 1.081 5.201 4.120 -0.000 0.000 0.316 144 V C 0.092 176.131 176.094 -0.092 0.000 1.104 144 V CA -0.262 62.025 62.300 -0.022 0.000 1.006 144 V CB 1.474 33.315 31.823 0.028 0.000 1.058 144 V HN 2.078 nan 8.190 nan 0.000 0.440 145 A N 1.524 124.292 122.820 -0.088 0.000 2.374 145 A HA 0.888 5.208 4.320 -0.000 0.000 0.317 145 A C -0.540 177.028 177.584 -0.027 0.000 1.094 145 A CA -0.525 51.399 52.037 -0.189 0.000 0.765 145 A CB 0.919 19.642 19.000 -0.462 0.000 1.268 145 A HN 1.642 nan 8.150 nan 0.000 0.438 146 H N -1.642 117.395 119.070 -0.056 0.000 2.495 146 H HA 0.464 5.020 4.556 -0.000 0.000 0.350 146 H C 0.742 176.076 175.328 0.010 0.000 1.202 146 H CA -0.262 55.799 56.048 0.022 0.000 1.322 146 H CB 0.948 30.742 29.762 0.054 0.000 1.544 146 H HN 0.673 nan 8.280 nan 0.000 0.565 147 C N 1.466 120.840 119.300 0.123 0.000 2.754 147 C HA 0.375 4.835 4.460 -0.000 0.000 0.276 147 C C 0.518 175.484 174.990 -0.040 0.000 1.264 147 C CA -0.826 58.280 59.018 0.146 0.000 1.700 147 C CB -1.797 26.085 27.740 0.237 0.000 1.885 147 C HN 0.672 nan 8.230 nan 0.000 0.607 148 L N 2.426 123.637 121.223 -0.021 0.000 2.360 148 L HA 0.460 4.800 4.340 -0.000 0.000 0.276 148 L C 0.168 176.969 176.870 -0.114 0.000 1.121 148 L CA 0.509 55.310 54.840 -0.065 0.000 0.845 148 L CB 0.903 43.034 42.059 0.121 0.000 1.143 148 L HN 0.285 nan 8.230 nan 0.000 0.452 149 S N 5.507 121.142 115.700 -0.109 0.000 2.594 149 S HA 0.729 5.199 4.470 -0.000 0.000 0.322 149 S C -0.897 173.670 174.600 -0.054 0.000 1.085 149 S CA -0.520 57.627 58.200 -0.088 0.000 1.116 149 S CB 0.359 63.525 63.200 -0.058 0.000 0.979 149 S HN 0.665 nan 8.310 nan 0.000 0.465 150 V N 3.034 122.927 119.914 -0.035 0.000 2.735 150 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 150 V C 0.475 176.579 176.094 0.017 0.000 1.061 150 V CA -0.773 61.527 62.300 -0.001 0.000 0.913 150 V CB 1.879 33.703 31.823 0.000 0.000 1.005 150 V HN 0.670 nan 8.190 nan 0.000 0.428 151 E N 2.094 122.324 120.200 0.049 0.000 2.140 151 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 151 E C 1.097 177.740 176.600 0.073 0.000 0.973 151 E CA 0.740 57.179 56.400 0.065 0.000 0.829 151 E CB 0.081 29.833 29.700 0.087 0.000 0.781 151 E HN 0.777 nan 8.360 nan 0.000 0.466 152 L N 0.807 122.080 121.223 0.083 0.000 4.089 152 L HA -0.257 4.083 4.340 -0.000 0.000 0.408 152 L C 1.197 178.220 176.870 0.256 0.000 1.184 152 L CA 0.323 55.243 54.840 0.134 0.000 0.947 152 L CB -1.427 40.639 42.059 0.012 0.000 2.066 152 L HN 0.149 nan 8.230 nan 0.000 0.851 153 E N -0.152 120.141 120.200 0.154 0.000 2.072 153 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 153 E C 1.319 177.972 176.600 0.089 0.000 0.982 153 E CA 0.996 57.463 56.400 0.113 0.000 0.803 153 E CB 0.149 29.894 29.700 0.076 0.000 0.755 153 E HN 0.458 nan 8.360 nan 0.000 0.453 154 S N 0.929 116.689 115.700 0.099 0.000 2.572 154 S HA 0.032 4.502 4.470 -0.000 0.000 0.279 154 S C -1.900 172.747 174.600 0.079 0.000 1.341 154 S CA -1.348 56.895 58.200 0.072 0.000 1.043 154 S CB 0.923 64.169 63.200 0.077 0.000 0.887 154 S HN -0.193 nan 8.310 nan 0.000 0.516 155 P HA 0.047 nan 4.420 nan 0.000 0.229 155 P C 0.451 177.810 177.300 0.098 0.000 1.160 155 P CA 0.573 63.636 63.100 -0.062 0.000 0.777 155 P CB 0.040 31.696 31.700 -0.073 0.000 0.814 156 D N -0.355 120.109 120.400 0.107 0.000 2.182 156 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 156 D C 2.053 178.432 176.300 0.131 0.000 0.986 156 D CA 1.576 55.636 54.000 0.101 0.000 0.847 156 D CB -1.000 39.845 40.800 0.075 0.000 0.942 156 D HN 0.186 nan 8.370 nan 0.000 0.467 157 G N -1.216 107.695 108.800 0.185 0.000 2.985 157 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.209 157 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.209 157 G C 0.819 175.765 174.900 0.077 0.000 1.165 157 G CA -0.190 44.979 45.100 0.114 0.000 0.776 157 G HN 0.408 nan 8.290 nan 0.000 0.541 158 H N -0.402 118.690 119.070 0.037 0.000 2.536 158 H HA 0.080 4.636 4.556 -0.000 0.000 0.276 158 H C 0.423 175.770 175.328 0.031 0.000 1.019 158 H CA 0.380 56.450 56.048 0.035 0.000 1.159 158 H CB 0.874 30.654 29.762 0.031 0.000 1.373 158 H HN 0.292 nan 8.280 nan 0.000 0.584 159 D N 0.364 120.833 120.400 0.115 0.000 2.563 159 D HA 0.054 4.694 4.640 -0.000 0.000 0.237 159 D C -1.029 175.302 176.300 0.050 0.000 1.282 159 D CA 0.004 54.046 54.000 0.071 0.000 0.816 159 D CB 0.649 41.487 40.800 0.063 0.000 1.066 159 D HN 0.210 nan 8.370 nan 0.000 0.501 160 D N -1.680 118.748 120.400 0.046 0.000 2.245 160 D HA -0.062 4.578 4.640 -0.000 0.000 0.125 160 D C 0.572 176.895 176.300 0.038 0.000 0.978 160 D CA -0.105 53.919 54.000 0.040 0.000 1.182 160 D CB 0.106 40.932 40.800 0.043 0.000 3.586 160 D HN -0.194 nan 8.370 nan 0.000 0.632 161 T N 2.772 117.341 114.554 0.026 0.000 2.849 161 T HA -0.107 4.242 4.350 -0.000 0.000 0.270 161 T C 1.899 176.623 174.700 0.039 0.000 1.066 161 T CA 0.895 63.004 62.100 0.016 0.000 1.130 161 T CB -0.108 68.769 68.868 0.015 0.000 0.864 161 T HN 0.400 nan 8.240 nan 0.000 0.481 162 M N 0.458 120.093 119.600 0.058 0.000 2.460 162 M HA 0.092 4.572 4.480 -0.000 0.000 0.263 162 M C 1.185 177.535 176.300 0.083 0.000 1.071 162 M CA 0.748 56.096 55.300 0.081 0.000 1.096 162 M CB -0.885 31.779 32.600 0.107 0.000 1.408 162 M HN 0.200 nan 8.290 nan 0.000 0.463 163 L N -0.004 121.260 121.223 0.069 0.000 2.612 163 L HA 0.079 4.418 4.340 -0.000 0.000 0.230 163 L C 0.778 177.689 176.870 0.068 0.000 1.140 163 L CA 0.050 54.930 54.840 0.066 0.000 0.896 163 L CB -1.041 41.055 42.059 0.061 0.000 1.065 163 L HN 0.160 nan 8.230 nan 0.000 0.447 164 D N 0.593 121.032 120.400 0.066 0.000 2.434 164 D HA -0.020 4.620 4.640 -0.000 0.000 0.252 164 D C -1.473 174.866 176.300 0.065 0.000 1.185 164 D CA -1.107 52.934 54.000 0.069 0.000 0.886 164 D CB 1.754 42.589 40.800 0.057 0.000 1.148 164 D HN 0.034 nan 8.370 nan 0.000 0.483 165 P HA -0.125 nan 4.420 nan 0.000 0.218 165 P C 0.109 177.449 177.300 0.067 0.000 1.146 165 P CA 1.084 64.221 63.100 0.061 0.000 0.813 165 P CB 0.170 31.907 31.700 0.060 0.000 0.778 166 E N -0.059 120.185 120.200 0.075 0.000 3.659 166 E HA 0.118 4.468 4.350 -0.000 0.000 0.217 166 E C -0.668 175.965 176.600 0.056 0.000 1.141 166 E CA -0.447 56.006 56.400 0.088 0.000 1.340 166 E CB -0.320 29.458 29.700 0.130 0.000 1.295 166 E HN 0.360 nan 8.360 nan 0.000 0.434 167 Q N 1.339 121.155 119.800 0.028 0.000 2.307 167 Q HA 0.324 4.664 4.340 -0.000 0.000 0.261 167 Q C -0.379 175.572 176.000 -0.082 0.000 1.051 167 Q CA -0.119 55.676 55.803 -0.014 0.000 0.911 167 Q CB 0.703 29.444 28.738 0.005 0.000 1.227 167 Q HN 0.154 nan 8.270 nan 0.000 0.418 168 R N 2.555 122.980 120.500 -0.126 0.000 2.668 168 R HA 0.545 4.885 4.340 -0.000 0.000 0.279 168 R C -0.477 175.699 176.300 -0.207 0.000 0.976 168 R CA -1.038 54.929 56.100 -0.222 0.000 0.978 168 R CB 1.098 31.234 30.300 -0.274 0.000 1.133 168 R HN 0.547 nan 8.270 nan 0.000 0.484 169 I N 1.724 122.178 120.570 -0.194 0.000 2.336 169 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 169 I C -0.034 176.077 176.117 -0.009 0.000 0.991 169 I CA -1.175 60.021 61.300 -0.172 0.000 1.227 169 I CB 0.814 38.694 38.000 -0.199 0.000 1.366 169 I HN 0.670 nan 8.210 nan 0.000 0.466 170 W N 7.197 128.409 121.300 -0.146 0.000 2.322 170 W HA 0.450 5.110 4.660 -0.000 0.000 0.328 170 W C 1.164 177.694 176.519 0.017 0.000 1.395 170 W CA 1.219 58.519 57.345 -0.075 0.000 1.267 170 W CB 0.586 29.984 29.460 -0.104 0.000 1.259 170 W HN 0.892 nan 8.180 nan 0.000 0.560 171 G N 3.926 112.394 108.800 -0.552 0.000 2.320 171 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.242 171 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.242 171 G C 0.649 175.512 174.900 -0.062 0.000 1.033 171 G CA 0.536 45.322 45.100 -0.523 0.000 0.620 171 G HN 0.723 nan 8.290 nan 0.000 0.517 172 F N 1.441 121.300 119.950 -0.151 0.000 2.208 172 F HA 0.427 4.954 4.527 -0.000 0.000 0.282 172 F C 2.088 177.846 175.800 -0.070 0.000 1.071 172 F CA 1.838 59.809 58.000 -0.049 0.000 1.228 172 F CB 0.103 39.064 39.000 -0.065 0.000 1.088 172 F HN 0.178 nan 8.300 nan 0.000 0.512 173 E N -0.109 119.925 120.200 -0.277 0.000 2.451 173 E HA 0.189 4.539 4.350 -0.000 0.000 0.194 173 E C -0.735 175.648 176.600 -0.361 0.000 1.027 173 E CA -0.043 56.042 56.400 -0.524 0.000 0.914 173 E CB 0.361 29.595 29.700 -0.776 0.000 1.054 173 E HN 0.168 nan 8.360 nan 0.000 0.461 174 T N -0.330 114.088 114.554 -0.226 0.000 2.906 174 T HA 0.248 4.598 4.350 -0.000 0.000 0.295 174 T C -0.347 174.335 174.700 -0.031 0.000 1.061 174 T CA -0.912 61.089 62.100 -0.166 0.000 1.000 174 T CB 1.903 70.786 68.868 0.025 0.000 1.103 174 T HN -0.064 nan 8.240 nan 0.000 0.486 175 N N 0.207 118.948 118.700 0.067 0.000 2.366 175 N HA 0.354 5.094 4.740 -0.000 0.000 0.277 175 N C -0.221 175.288 175.510 -0.001 0.000 1.275 175 N CA -0.774 52.187 53.050 -0.150 0.000 0.964 175 N CB -0.085 37.950 38.487 -0.753 0.000 1.167 175 N HN 0.683 nan 8.380 nan 0.000 0.568 176 F N -2.491 117.637 119.950 0.298 0.000 3.039 176 F HA -0.144 4.383 4.527 -0.000 0.000 0.287 176 F C 1.163 177.138 175.800 0.292 0.000 0.956 176 F CA 0.486 58.675 58.000 0.315 0.000 0.971 176 F CB -2.266 36.933 39.000 0.331 0.000 0.943 176 F HN 0.365 nan 8.300 nan 0.000 0.766 177 G N 0.429 109.282 108.800 0.088 0.000 2.553 177 G HA2 0.459 4.419 3.960 -0.000 0.000 0.278 177 G HA3 0.459 4.419 3.960 -0.000 0.000 0.278 177 G C 1.043 175.898 174.900 -0.075 0.000 1.349 177 G CA -0.263 44.608 45.100 -0.382 0.000 1.037 177 G HN 0.660 nan 8.290 nan 0.000 0.508 178 G N -1.369 107.240 108.800 -0.318 0.000 2.985 178 G HA2 0.156 4.116 3.960 -0.000 0.000 0.209 178 G HA3 0.156 4.116 3.960 -0.000 0.000 0.209 178 G C 0.735 175.665 174.900 0.051 0.000 1.165 178 G CA -0.283 44.874 45.100 0.096 0.000 0.776 178 G HN 0.325 nan 8.290 nan 0.000 0.541 179 L N 1.617 122.828 121.223 -0.020 0.000 2.480 179 L HA 0.592 4.932 4.340 -0.000 0.000 0.243 179 L C 0.438 177.348 176.870 0.066 0.000 1.315 179 L CA -0.366 54.479 54.840 0.009 0.000 1.231 179 L CB -0.064 41.972 42.059 -0.037 0.000 1.444 179 L HN 0.185 nan 8.230 nan 0.000 0.409 180 A N 0.094 122.980 122.820 0.111 0.000 2.586 180 A HA 0.411 4.731 4.320 -0.000 0.000 0.290 180 A C 0.373 178.037 177.584 0.132 0.000 1.086 180 A CA -0.586 51.563 52.037 0.186 0.000 0.665 180 A CB 0.979 20.189 19.000 0.351 0.000 1.279 180 A HN 0.373 nan 8.150 nan 0.000 0.423 181 E N -0.394 119.906 120.200 0.167 0.000 2.106 181 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 181 E C -0.144 176.386 176.600 -0.116 0.000 0.984 181 E CA 1.173 57.599 56.400 0.043 0.000 0.806 181 E CB 0.032 29.790 29.700 0.097 0.000 0.750 181 E HN 0.547 nan 8.360 nan 0.000 0.458 182 I N -0.012 120.350 120.570 -0.346 0.000 2.608 182 I HA 0.455 4.624 4.170 -0.000 0.000 0.295 182 I C -0.763 175.151 176.117 -0.338 0.000 1.049 182 I CA -0.907 60.051 61.300 -0.569 0.000 1.063 182 I CB 2.099 39.447 38.000 -1.087 0.000 1.248 182 I HN -0.095 nan 8.210 nan 0.000 0.424 183 A N 5.346 128.105 122.820 -0.102 0.000 2.423 183 A HA 0.859 5.179 4.320 -0.000 0.000 0.304 183 A C -1.599 176.031 177.584 0.076 0.000 1.104 183 A CA -0.545 51.580 52.037 0.146 0.000 0.757 183 A CB 1.867 21.084 19.000 0.362 0.000 1.313 183 A HN 0.607 nan 8.150 nan 0.000 0.423 184 L N 2.253 123.599 121.223 0.206 0.000 2.305 184 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 184 L C -0.466 176.443 176.870 0.066 0.000 1.013 184 L CA -0.339 54.542 54.840 0.068 0.000 0.819 184 L CB 1.494 43.534 42.059 -0.033 0.000 1.227 184 L HN 0.920 nan 8.230 nan 0.000 0.417 185 V N 1.481 121.289 119.914 -0.177 0.000 3.001 185 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 185 V C -0.276 175.646 176.094 -0.285 0.000 1.099 185 V CA -1.178 60.869 62.300 -0.423 0.000 0.989 185 V CB 1.702 33.043 31.823 -0.804 0.000 1.040 185 V HN 0.695 nan 8.190 nan 0.000 0.434 186 K N 1.265 121.483 120.400 -0.303 0.000 2.326 186 K HA 0.284 4.604 4.320 -0.000 0.000 0.275 186 K C 1.391 177.818 176.600 -0.290 0.000 1.018 186 K CA 0.553 56.706 56.287 -0.224 0.000 0.962 186 K CB 1.204 33.588 32.500 -0.193 0.000 0.953 186 K HN 1.010 nan 8.250 nan 0.000 0.475 187 T N -1.500 112.946 114.554 -0.180 0.000 2.962 187 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 187 T C 1.117 175.732 174.700 -0.142 0.000 1.088 187 T CA 1.091 63.096 62.100 -0.157 0.000 1.127 187 T CB -0.310 68.577 68.868 0.031 0.000 0.883 187 T HN 0.630 nan 8.240 nan 0.000 0.493 188 N N 1.326 119.912 118.700 -0.190 0.000 2.485 188 N HA -0.009 4.730 4.740 -0.000 0.000 0.199 188 N C 1.179 176.120 175.510 -0.948 0.000 1.236 188 N CA 0.155 52.954 53.050 -0.418 0.000 0.852 188 N CB -0.386 37.968 38.487 -0.223 0.000 1.018 188 N HN 0.576 nan 8.380 nan 0.000 0.457 189 Q N -0.421 118.975 119.800 -0.673 0.000 2.317 189 Q HA 0.310 4.650 4.340 -0.000 0.000 0.220 189 Q C -0.138 175.582 176.000 -0.467 0.000 0.873 189 Q CA -0.113 55.169 55.803 -0.868 0.000 0.936 189 Q CB 0.848 29.038 28.738 -0.913 0.000 1.105 189 Q HN 0.368 nan 8.270 nan 0.000 0.520 190 L N 1.618 122.610 121.223 -0.384 0.000 2.326 190 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 190 L C -0.225 176.574 176.870 -0.119 0.000 1.092 190 L CA 0.107 54.624 54.840 -0.537 0.000 0.810 190 L CB 0.737 42.008 42.059 -1.314 0.000 1.153 190 L HN 0.048 nan 8.230 nan 0.000 0.439 191 M N 3.708 123.249 119.600 -0.099 0.000 2.484 191 M HA 0.430 4.910 4.480 -0.000 0.000 0.289 191 M C -2.661 173.770 176.300 0.219 0.000 1.206 191 M CA -1.938 53.535 55.300 0.288 0.000 0.892 191 M CB 2.513 35.294 32.600 0.302 0.000 1.712 191 M HN 0.190 nan 8.290 nan 0.000 0.462 192 P HA 0.076 nan 4.420 nan 0.000 0.268 192 P C -1.159 176.230 177.300 0.148 0.000 1.204 192 P CA -0.201 63.105 63.100 0.344 0.000 0.768 192 P CB 0.433 32.328 31.700 0.325 0.000 0.842 193 K N 4.864 125.330 120.400 0.110 0.000 2.368 193 K HA 0.189 4.509 4.320 -0.000 0.000 0.282 193 K C -2.183 174.421 176.600 0.007 0.000 1.035 193 K CA -1.604 54.708 56.287 0.042 0.000 0.973 193 K CB -0.338 32.184 32.500 0.037 0.000 0.957 193 K HN 0.297 nan 8.250 nan 0.000 0.474 194 P HA 0.028 nan 4.420 nan 0.000 0.267 194 P C -0.515 176.746 177.300 -0.065 0.000 1.209 194 P CA 0.083 63.173 63.100 -0.018 0.000 0.763 194 P CB 0.667 32.329 31.700 -0.063 0.000 0.816 195 K N 1.670 122.086 120.400 0.027 0.000 2.288 195 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 195 K C 1.502 178.096 176.600 -0.009 0.000 1.048 195 K CA 0.846 57.126 56.287 -0.011 0.000 0.956 195 K CB -0.126 32.391 32.500 0.029 0.000 0.746 195 K HN 0.674 nan 8.250 nan 0.000 0.461 196 H N -0.365 118.672 119.070 -0.055 0.000 2.524 196 H HA 0.203 4.759 4.556 -0.000 0.000 0.280 196 H C 0.032 175.331 175.328 -0.048 0.000 1.018 196 H CA -0.140 55.887 56.048 -0.035 0.000 1.165 196 H CB -0.193 29.579 29.762 0.015 0.000 1.411 196 H HN 0.002 nan 8.280 nan 0.000 0.569 197 L N 1.685 122.644 121.223 -0.441 0.000 2.322 197 L HA 0.303 4.643 4.340 -0.000 0.000 0.269 197 L C 0.595 177.282 176.870 -0.305 0.000 1.012 197 L CA -1.044 53.564 54.840 -0.386 0.000 0.815 197 L CB 2.105 43.921 42.059 -0.404 0.000 1.295 197 L HN 0.137 nan 8.230 nan 0.000 0.438 198 T N -3.714 110.708 114.554 -0.220 0.000 2.849 198 T HA 0.113 4.463 4.350 -0.000 0.000 0.284 198 T C 0.906 175.503 174.700 -0.171 0.000 1.004 198 T CA -0.342 61.626 62.100 -0.220 0.000 1.021 198 T CB 0.671 69.494 68.868 -0.075 0.000 1.013 198 T HN 0.546 nan 8.240 nan 0.000 0.527 199 W N 0.899 122.192 121.300 -0.012 0.000 2.302 199 W HA -0.174 4.486 4.660 -0.000 0.000 0.320 199 W C 2.726 179.242 176.519 -0.005 0.000 1.241 199 W CA 1.296 58.637 57.345 -0.006 0.000 1.264 199 W CB -0.244 29.220 29.460 0.007 0.000 1.154 199 W HN 0.892 nan 8.180 nan 0.000 0.483 200 E N 0.931 121.266 120.200 0.224 0.000 2.110 200 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 200 E C 1.555 178.198 176.600 0.072 0.000 0.988 200 E CA 1.723 58.201 56.400 0.130 0.000 0.804 200 E CB -0.876 28.882 29.700 0.097 0.000 0.745 200 E HN 0.462 nan 8.360 nan 0.000 0.458 201 E N 1.118 121.337 120.200 0.032 0.000 2.106 201 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 201 E C 2.137 178.732 176.600 -0.007 0.000 0.984 201 E CA 1.185 57.584 56.400 -0.003 0.000 0.806 201 E CB -0.138 29.534 29.700 -0.048 0.000 0.750 201 E HN 0.426 nan 8.360 nan 0.000 0.458 202 A N 1.098 123.911 122.820 -0.011 0.000 1.969 202 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 202 A C 2.266 179.874 177.584 0.040 0.000 1.169 202 A CA 1.528 53.561 52.037 -0.007 0.000 0.635 202 A CB -0.383 18.616 19.000 -0.003 0.000 0.810 202 A HN 0.278 nan 8.150 nan 0.000 0.445 203 A N -0.776 122.089 122.820 0.075 0.000 2.169 203 A HA 0.458 4.778 4.320 -0.000 0.000 0.212 203 A C 2.233 179.849 177.584 0.053 0.000 1.153 203 A CA 1.246 53.332 52.037 0.082 0.000 0.756 203 A CB -0.546 18.520 19.000 0.109 0.000 0.813 203 A HN 0.803 nan 8.150 nan 0.000 0.471 204 A N 0.990 123.834 122.820 0.040 0.000 1.872 204 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 204 A C 0.106 177.688 177.584 -0.003 0.000 1.187 204 A CA 1.614 53.669 52.037 0.030 0.000 0.614 204 A CB -1.301 17.725 19.000 0.043 0.000 0.826 204 A HN 0.449 nan 8.150 nan 0.000 0.442 205 P HA 0.050 nan 4.420 nan 0.000 0.221 205 P C 1.722 178.874 177.300 -0.247 0.000 1.155 205 P CA 1.181 64.143 63.100 -0.230 0.000 0.812 205 P CB -0.356 31.255 31.700 -0.148 0.000 0.801 206 G N 1.497 110.249 108.800 -0.081 0.000 3.289 206 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.242 206 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.242 206 G C 1.425 176.329 174.900 0.007 0.000 1.044 206 G CA 1.465 46.563 45.100 -0.002 0.000 0.747 206 G HN 0.360 nan 8.290 nan 0.000 1.087 207 L N 0.034 121.286 121.223 0.048 0.000 2.042 207 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 207 L C 3.011 179.877 176.870 -0.006 0.000 1.076 207 L CA 1.767 56.665 54.840 0.097 0.000 0.749 207 L CB -0.218 41.918 42.059 0.129 0.000 0.893 207 L HN 0.248 nan 8.230 nan 0.000 0.432 208 V N -0.196 119.654 119.914 -0.106 0.000 2.273 208 V HA -0.240 3.880 4.120 -0.000 0.000 0.242 208 V C 2.237 178.212 176.094 -0.198 0.000 1.035 208 V CA 1.865 64.082 62.300 -0.139 0.000 1.013 208 V CB -0.905 30.822 31.823 -0.159 0.000 0.652 208 V HN 0.525 nan 8.190 nan 0.000 0.452 209 N N 1.325 119.698 118.700 -0.544 0.000 2.037 209 N HA -0.233 4.507 4.740 -0.000 0.000 0.196 209 N C 1.981 177.555 175.510 0.107 0.000 1.034 209 N CA 2.420 55.233 53.050 -0.395 0.000 0.861 209 N CB -0.356 37.794 38.487 -0.562 0.000 1.039 209 N HN 0.576 nan 8.380 nan 0.000 0.427 210 S N -2.085 113.644 115.700 0.048 0.000 2.402 210 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 210 S C 1.998 176.688 174.600 0.150 0.000 1.021 210 S CA 1.512 59.787 58.200 0.125 0.000 0.974 210 S CB -0.981 62.282 63.200 0.104 0.000 0.800 210 S HN 0.338 nan 8.310 nan 0.000 0.484 211 T N 2.758 117.368 114.554 0.094 0.000 2.746 211 T HA 0.074 4.424 4.350 -0.000 0.000 0.267 211 T C 2.191 176.981 174.700 0.150 0.000 1.039 211 T CA 1.398 63.532 62.100 0.057 0.000 1.142 211 T CB -0.774 68.048 68.868 -0.076 0.000 0.866 211 T HN 0.636 nan 8.240 nan 0.000 0.444 212 A N 0.255 123.226 122.820 0.252 0.000 1.969 212 A HA -0.061 4.258 4.320 -0.000 0.000 0.218 212 A C 2.066 179.738 177.584 0.147 0.000 1.169 212 A CA 1.280 53.551 52.037 0.390 0.000 0.635 212 A CB -0.841 18.436 19.000 0.462 0.000 0.810 212 A HN 0.596 nan 8.150 nan 0.000 0.445 213 Y N 0.272 120.475 120.300 -0.162 0.000 2.184 213 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 213 Y C 2.504 178.255 175.900 -0.248 0.000 1.129 213 Y CA 2.018 59.797 58.100 -0.535 0.000 1.144 213 Y CB -0.324 37.868 38.460 -0.446 0.000 0.995 213 Y HN 0.288 nan 8.280 nan 0.000 0.513 214 R N 0.211 120.642 120.500 -0.115 0.000 2.120 214 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 214 R C 2.355 178.582 176.300 -0.121 0.000 1.123 214 R CA 1.812 57.829 56.100 -0.139 0.000 0.975 214 R CB -0.304 30.009 30.300 0.021 0.000 0.866 214 R HN 0.536 nan 8.270 nan 0.000 0.446 215 Q N -0.064 119.718 119.800 -0.029 0.000 2.049 215 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 215 Q C 1.865 177.890 176.000 0.041 0.000 0.971 215 Q CA 1.322 57.144 55.803 0.031 0.000 0.833 215 Q CB 0.132 28.936 28.738 0.111 0.000 0.896 215 Q HN 0.322 nan 8.270 nan 0.000 0.434 216 L N -1.097 120.145 121.223 0.032 0.000 2.362 216 L HA 0.063 4.403 4.340 -0.000 0.000 0.204 216 L C 1.674 178.457 176.870 -0.146 0.000 1.060 216 L CA 0.833 55.688 54.840 0.026 0.000 0.827 216 L CB 0.401 42.517 42.059 0.095 0.000 1.027 216 L HN 0.035 nan 8.230 nan 0.000 0.474 217 V N -1.341 118.345 119.914 -0.380 0.000 2.795 217 V HA 0.155 4.275 4.120 -0.000 0.000 0.243 217 V C 1.403 177.215 176.094 -0.470 0.000 1.069 217 V CA 0.685 62.703 62.300 -0.470 0.000 1.089 217 V CB -0.356 31.047 31.823 -0.699 0.000 0.756 217 V HN 0.486 nan 8.190 nan 0.000 0.471 218 S N 1.891 117.246 115.700 -0.575 0.000 2.600 218 S HA 0.140 4.610 4.470 -0.000 0.000 0.265 218 S C 1.264 175.756 174.600 -0.179 0.000 1.325 218 S CA 0.060 58.033 58.200 -0.379 0.000 1.002 218 S CB 1.158 64.157 63.200 -0.336 0.000 0.921 218 S HN 0.540 nan 8.310 nan 0.000 0.554 219 R N 1.504 121.940 120.500 -0.108 0.000 2.235 219 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 219 R C 0.934 177.209 176.300 -0.042 0.000 1.059 219 R CA 1.151 57.216 56.100 -0.059 0.000 0.997 219 R CB -0.761 29.520 30.300 -0.032 0.000 0.884 219 R HN 0.541 nan 8.270 nan 0.000 0.462 220 N N 0.203 118.876 118.700 -0.046 0.000 2.467 220 N HA 0.080 4.820 4.740 -0.000 0.000 0.184 220 N C 0.445 175.940 175.510 -0.026 0.000 1.106 220 N CA 1.000 54.036 53.050 -0.022 0.000 0.892 220 N CB 0.783 39.267 38.487 -0.005 0.000 0.969 220 N HN 0.490 nan 8.380 nan 0.000 0.454 221 G N -0.592 108.177 108.800 -0.051 0.000 3.302 221 G HA2 0.499 4.458 3.960 -0.000 0.000 0.170 221 G HA3 0.499 4.458 3.960 -0.000 0.000 0.170 221 G C 0.706 175.586 174.900 -0.034 0.000 1.119 221 G CA 0.274 45.351 45.100 -0.039 0.000 0.826 221 G HN 0.081 nan 8.290 nan 0.000 0.646 222 A N -0.896 121.909 122.820 -0.025 0.000 2.015 222 A HA 0.420 4.740 4.320 -0.000 0.000 0.219 222 A C 1.907 179.474 177.584 -0.029 0.000 1.163 222 A CA 1.980 54.011 52.037 -0.010 0.000 0.646 222 A CB -0.959 18.056 19.000 0.025 0.000 0.806 222 A HN 2.438 nan 8.150 nan 0.000 0.448 223 A N -1.638 121.145 122.820 -0.061 0.000 2.519 223 A HA -0.210 4.110 4.320 -0.000 0.000 0.297 223 A C 0.444 178.002 177.584 -0.043 0.000 1.472 223 A CA 0.991 52.988 52.037 -0.066 0.000 0.739 223 A CB -2.326 16.645 19.000 -0.048 0.000 1.096 223 A HN 0.996 nan 8.150 nan 0.000 0.414 224 M N 0.371 119.945 119.600 -0.044 0.000 2.245 224 M HA 0.220 4.700 4.480 -0.000 0.000 0.335 224 M C 0.685 176.977 176.300 -0.014 0.000 1.155 224 M CA 1.299 56.588 55.300 -0.019 0.000 1.055 224 M CB 0.165 32.758 32.600 -0.011 0.000 1.670 224 M HN 0.656 nan 8.290 nan 0.000 0.447 225 K N 4.026 124.424 120.400 -0.005 0.000 2.340 225 K HA 0.398 4.717 4.320 -0.000 0.000 0.244 225 K C -1.080 175.523 176.600 0.005 0.000 0.973 225 K CA -1.065 55.222 56.287 -0.000 0.000 0.828 225 K CB 1.125 33.623 32.500 -0.003 0.000 1.226 225 K HN 0.725 nan 8.250 nan 0.000 0.437 226 Q N 0.530 120.335 119.800 0.009 0.000 2.304 226 Q HA 0.177 4.517 4.340 -0.000 0.000 0.301 226 Q C 0.430 176.432 176.000 0.003 0.000 1.063 226 Q CA 0.766 56.575 55.803 0.010 0.000 0.947 226 Q CB 0.176 28.921 28.738 0.011 0.000 1.201 226 Q HN 1.016 nan 8.270 nan 0.000 0.389 227 G N 2.143 110.943 108.800 0.001 0.000 2.213 227 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 227 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 227 G C -0.477 174.417 174.900 -0.009 0.000 0.991 227 G CA 0.009 45.106 45.100 -0.005 0.000 0.629 227 G HN 0.716 nan 8.290 nan 0.000 0.517 228 D N 1.624 122.020 120.400 -0.006 0.000 2.424 228 D HA 0.289 4.929 4.640 -0.000 0.000 0.244 228 D C 0.396 176.688 176.300 -0.014 0.000 1.134 228 D CA 0.023 54.017 54.000 -0.010 0.000 0.881 228 D CB 0.390 41.188 40.800 -0.003 0.000 1.191 228 D HN 0.192 nan 8.370 nan 0.000 0.445 229 N N 1.179 119.864 118.700 -0.025 0.000 2.430 229 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 229 N C -0.834 174.658 175.510 -0.030 0.000 1.100 229 N CA -0.162 52.867 53.050 -0.035 0.000 0.961 229 N CB 1.315 39.770 38.487 -0.053 0.000 1.075 229 N HN 0.050 nan 8.380 nan 0.000 0.478 230 V N 3.786 123.685 119.914 -0.024 0.000 2.325 230 V HA 0.182 4.302 4.120 -0.000 0.000 0.280 230 V C 0.106 176.189 176.094 -0.019 0.000 1.016 230 V CA -0.853 61.447 62.300 -0.001 0.000 0.818 230 V CB 1.410 33.248 31.823 0.025 0.000 1.019 230 V HN 0.463 nan 8.190 nan 0.000 0.434 231 L N 7.004 128.204 121.223 -0.038 0.000 2.530 231 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 231 L C -0.276 176.573 176.870 -0.034 0.000 1.141 231 L CA 0.899 55.673 54.840 -0.111 0.000 0.905 231 L CB 0.009 41.961 42.059 -0.178 0.000 1.202 231 L HN 0.519 nan 8.230 nan 0.000 0.473 232 I N 5.406 125.950 120.570 -0.044 0.000 2.359 232 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 232 I C -0.645 175.547 176.117 0.126 0.000 1.018 232 I CA -0.516 60.861 61.300 0.129 0.000 1.173 232 I CB 0.478 38.514 38.000 0.060 0.000 1.326 232 I HN 0.586 nan 8.210 nan 0.000 0.462 233 W N 4.373 125.900 121.300 0.379 0.000 2.158 233 W HA 0.368 5.028 4.660 -0.000 0.000 0.339 233 W C 1.482 178.285 176.519 0.473 0.000 1.294 233 W CA 0.418 57.947 57.345 0.307 0.000 1.231 233 W CB 0.501 30.009 29.460 0.081 0.000 1.143 233 W HN 0.762 nan 8.180 nan 0.000 0.571 234 G N 1.389 110.530 108.800 0.568 0.000 2.390 234 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.299 234 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.299 234 G C 0.920 176.049 174.900 0.383 0.000 1.002 234 G CA 0.252 45.638 45.100 0.477 0.000 0.979 234 G HN 0.978 nan 8.290 nan 0.000 0.513 235 A N 0.012 123.001 122.820 0.281 0.000 2.019 235 A HA 0.190 4.510 4.320 -0.000 0.000 0.219 235 A C 2.572 180.259 177.584 0.171 0.000 1.164 235 A CA 2.299 54.446 52.037 0.182 0.000 0.644 235 A CB -0.355 18.713 19.000 0.112 0.000 0.805 235 A HN 1.777 nan 8.150 nan 0.000 0.449 236 S N -1.536 114.279 115.700 0.192 0.000 2.593 236 S HA 0.412 4.882 4.470 -0.000 0.000 0.217 236 S C 0.832 175.618 174.600 0.309 0.000 0.966 236 S CA 0.386 58.713 58.200 0.212 0.000 0.914 236 S CB -0.169 63.116 63.200 0.141 0.000 0.776 236 S HN 0.809 nan 8.310 nan 0.000 0.523 237 G N -1.195 107.758 108.800 0.255 0.000 2.642 237 G HA2 0.562 4.522 3.960 -0.000 0.000 0.293 237 G HA3 0.562 4.522 3.960 -0.000 0.000 0.293 237 G C 0.662 175.669 174.900 0.179 0.000 1.341 237 G CA -0.154 45.085 45.100 0.231 0.000 0.916 237 G HN 0.677 nan 8.290 nan 0.000 0.474 238 G N 0.175 109.055 108.800 0.134 0.000 2.714 238 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.368 238 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.368 238 G C 1.502 176.527 174.900 0.208 0.000 1.034 238 G CA 1.735 46.922 45.100 0.146 0.000 0.867 238 G HN 1.313 nan 8.290 nan 0.000 0.751 239 L N 1.574 122.920 121.223 0.204 0.000 2.005 239 L HA 0.262 4.602 4.340 -0.000 0.000 0.207 239 L C 3.218 180.190 176.870 0.169 0.000 1.072 239 L CA 3.061 58.019 54.840 0.196 0.000 0.744 239 L CB -1.146 40.972 42.059 0.099 0.000 0.895 239 L HN 0.614 nan 8.230 nan 0.000 0.433 240 G N -1.542 107.336 108.800 0.131 0.000 2.479 240 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 240 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 240 G C 1.639 176.547 174.900 0.012 0.000 1.115 240 G CA 1.126 46.277 45.100 0.084 0.000 0.757 240 G HN 0.576 nan 8.290 nan 0.000 0.560 241 S N -0.368 115.353 115.700 0.034 0.000 2.371 241 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 241 S C 2.100 176.554 174.600 -0.243 0.000 1.029 241 S CA 1.032 59.185 58.200 -0.078 0.000 0.978 241 S CB -0.592 62.481 63.200 -0.212 0.000 0.833 241 S HN 0.416 nan 8.310 nan 0.000 0.466 242 Y N 2.201 122.423 120.300 -0.130 0.000 2.263 242 Y HA 0.247 4.797 4.550 -0.000 0.000 0.292 242 Y C 3.011 178.827 175.900 -0.141 0.000 1.130 242 Y CA 0.496 58.480 58.100 -0.192 0.000 1.179 242 Y CB -0.843 37.559 38.460 -0.097 0.000 0.998 242 Y HN 0.383 nan 8.280 nan 0.000 0.532 243 A N -0.193 122.609 122.820 -0.030 0.000 1.948 243 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 243 A C 2.244 179.750 177.584 -0.130 0.000 1.177 243 A CA 2.426 54.306 52.037 -0.261 0.000 0.636 243 A CB -1.246 17.016 19.000 -1.229 0.000 0.815 243 A HN 0.430 nan 8.150 nan 0.000 0.449 244 T N -0.086 114.395 114.554 -0.122 0.000 2.737 244 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 244 T C 2.075 176.743 174.700 -0.054 0.000 1.038 244 T CA 1.576 63.637 62.100 -0.064 0.000 1.144 244 T CB -0.285 68.564 68.868 -0.031 0.000 0.866 244 T HN 0.604 nan 8.240 nan 0.000 0.434 245 Q N -0.078 119.649 119.800 -0.123 0.000 2.030 245 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 245 Q C 2.173 178.095 176.000 -0.130 0.000 0.986 245 Q CA 1.482 57.179 55.803 -0.175 0.000 0.843 245 Q CB -0.391 28.146 28.738 -0.336 0.000 0.904 245 Q HN 0.451 nan 8.270 nan 0.000 0.420 246 F N 0.594 120.545 119.950 0.002 0.000 2.095 246 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 246 F C 2.483 178.282 175.800 -0.002 0.000 1.104 246 F CA 1.177 59.188 58.000 0.020 0.000 1.232 246 F CB -1.015 38.010 39.000 0.042 0.000 0.987 246 F HN 0.076 nan 8.300 nan 0.000 0.475 247 A N -0.103 122.811 122.820 0.157 0.000 1.940 247 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 247 A C 2.305 179.922 177.584 0.054 0.000 1.176 247 A CA 1.603 53.685 52.037 0.076 0.000 0.631 247 A CB -1.065 17.950 19.000 0.026 0.000 0.814 247 A HN 0.404 nan 8.150 nan 0.000 0.446 248 L N -1.187 120.059 121.223 0.038 0.000 2.095 248 L HA -0.082 4.257 4.340 -0.000 0.000 0.204 248 L C 3.067 179.957 176.870 0.033 0.000 1.080 248 L CA 0.900 55.755 54.840 0.024 0.000 0.759 248 L CB -0.428 41.637 42.059 0.009 0.000 0.914 248 L HN 0.411 nan 8.230 nan 0.000 0.439 249 A N 0.017 122.863 122.820 0.043 0.000 1.930 249 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 249 A C 2.157 179.782 177.584 0.067 0.000 1.175 249 A CA 1.567 53.632 52.037 0.046 0.000 0.627 249 A CB -0.997 18.027 19.000 0.040 0.000 0.815 249 A HN 0.434 nan 8.150 nan 0.000 0.443 250 G N -1.934 106.920 108.800 0.091 0.000 3.026 250 G HA2 0.368 4.328 3.960 -0.000 0.000 0.208 250 G HA3 0.368 4.328 3.960 -0.000 0.000 0.208 250 G C 1.112 176.040 174.900 0.047 0.000 1.169 250 G CA 0.483 45.629 45.100 0.077 0.000 0.788 250 G HN 1.603 nan 8.290 nan 0.000 0.533 251 G N -1.193 107.630 108.800 0.038 0.000 2.148 251 G HA2 0.075 4.035 3.960 -0.000 0.000 0.254 251 G HA3 0.075 4.035 3.960 -0.000 0.000 0.254 251 G C 0.600 175.510 174.900 0.017 0.000 0.981 251 G CA 0.392 45.507 45.100 0.024 0.000 0.670 251 G HN 1.274 nan 8.290 nan 0.000 0.528 252 A N -0.497 122.336 122.820 0.021 0.000 2.259 252 A HA 0.714 5.034 4.320 -0.000 0.000 0.278 252 A C 0.387 177.974 177.584 0.005 0.000 1.107 252 A CA 0.251 52.296 52.037 0.012 0.000 0.828 252 A CB 0.516 19.526 19.000 0.018 0.000 1.111 252 A HN 0.803 nan 8.150 nan 0.000 0.498 253 N N 0.531 119.228 118.700 -0.005 0.000 2.501 253 N HA 0.461 5.200 4.740 -0.000 0.000 0.245 253 N C -2.919 172.579 175.510 -0.020 0.000 0.974 253 N CA -1.913 51.129 53.050 -0.013 0.000 0.941 253 N CB 1.405 39.879 38.487 -0.021 0.000 1.122 253 N HN 0.270 nan 8.380 nan 0.000 0.507 254 P HA 0.270 nan 4.420 nan 0.000 0.286 254 P C -0.707 176.570 177.300 -0.039 0.000 1.269 254 P CA -0.402 62.683 63.100 -0.024 0.000 0.787 254 P CB 0.950 32.639 31.700 -0.018 0.000 0.920 255 I N 4.233 124.767 120.570 -0.059 0.000 2.291 255 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 255 I C 0.198 176.265 176.117 -0.082 0.000 1.050 255 I CA -0.157 61.092 61.300 -0.085 0.000 1.245 255 I CB 0.077 37.996 38.000 -0.134 0.000 1.405 255 I HN 0.285 nan 8.210 nan 0.000 0.478 256 C N 6.414 125.686 119.300 -0.046 0.000 2.415 256 C HA 0.524 4.984 4.460 -0.000 0.000 0.369 256 C C 0.441 175.428 174.990 -0.005 0.000 1.279 256 C CA -0.765 58.245 59.018 -0.014 0.000 1.886 256 C CB 0.076 27.823 27.740 0.011 0.000 2.468 256 C HN 0.464 nan 8.230 nan 0.000 0.553 257 V N 5.697 125.614 119.914 0.005 0.000 2.398 257 V HA 0.713 4.833 4.120 -0.000 0.000 0.286 257 V C 0.159 176.340 176.094 0.146 0.000 1.026 257 V CA -0.256 62.072 62.300 0.047 0.000 0.868 257 V CB 1.022 32.789 31.823 -0.092 0.000 0.982 257 V HN 0.799 nan 8.190 nan 0.000 0.443 258 V N 1.600 121.604 119.914 0.149 0.000 3.167 258 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 258 V C 0.442 176.624 176.094 0.147 0.000 1.207 258 V CA 0.002 62.391 62.300 0.149 0.000 1.059 258 V CB 1.996 33.882 31.823 0.106 0.000 1.079 258 V HN 0.815 nan 8.190 nan 0.000 0.446 259 S N -0.738 115.035 115.700 0.122 0.000 2.629 259 S HA 0.512 4.982 4.470 -0.000 0.000 0.236 259 S C 0.374 175.012 174.600 0.064 0.000 1.010 259 S CA 0.345 58.603 58.200 0.098 0.000 0.981 259 S CB -0.567 62.689 63.200 0.093 0.000 0.919 259 S HN 2.086 nan 8.310 nan 0.000 0.514 260 S N -0.301 115.434 115.700 0.058 0.000 2.565 260 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 260 S C -3.002 171.616 174.600 0.030 0.000 1.153 260 S CA -1.014 57.208 58.200 0.037 0.000 0.835 260 S CB 1.104 64.320 63.200 0.028 0.000 1.122 260 S HN -0.072 nan 8.310 nan 0.000 0.462 261 P HA 0.049 nan 4.420 nan 0.000 0.217 261 P C 2.076 179.377 177.300 0.002 0.000 1.150 261 P CA 2.360 65.465 63.100 0.010 0.000 0.832 261 P CB -0.193 31.509 31.700 0.004 0.000 0.787 262 Q N 0.775 120.575 119.800 0.001 0.000 2.124 262 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 262 Q C 2.043 178.035 176.000 -0.014 0.000 0.977 262 Q CA 1.992 57.789 55.803 -0.009 0.000 0.850 262 Q CB -1.449 27.286 28.738 -0.005 0.000 0.901 262 Q HN 0.328 nan 8.270 nan 0.000 0.429 263 K N -0.206 120.198 120.400 0.007 0.000 2.103 263 K HA 0.170 4.490 4.320 -0.000 0.000 0.204 263 K C 2.569 179.174 176.600 0.008 0.000 1.052 263 K CA 0.840 57.137 56.287 0.018 0.000 0.945 263 K CB -0.153 32.380 32.500 0.055 0.000 0.722 263 K HN 0.472 nan 8.250 nan 0.000 0.443 264 A N 1.667 124.494 122.820 0.013 0.000 1.908 264 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 264 A C 1.938 179.511 177.584 -0.019 0.000 1.181 264 A CA 1.539 53.581 52.037 0.008 0.000 0.627 264 A CB -0.323 18.685 19.000 0.014 0.000 0.818 264 A HN 0.157 nan 8.150 nan 0.000 0.445 265 E N -0.096 120.084 120.200 -0.032 0.000 2.110 265 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 265 E C 1.931 178.475 176.600 -0.093 0.000 0.988 265 E CA 0.927 57.295 56.400 -0.054 0.000 0.804 265 E CB -0.375 29.294 29.700 -0.052 0.000 0.745 265 E HN 0.748 nan 8.360 nan 0.000 0.458 266 I N 0.226 120.723 120.570 -0.121 0.000 2.163 266 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 266 I C 2.452 178.469 176.117 -0.166 0.000 1.085 266 I CA 0.905 62.070 61.300 -0.225 0.000 1.347 266 I CB -0.287 37.546 38.000 -0.279 0.000 1.044 266 I HN 0.124 nan 8.210 nan 0.000 0.408 267 C N 0.309 119.566 119.300 -0.071 0.000 2.422 267 C HA -0.105 4.355 4.460 -0.000 0.000 0.279 267 C C 2.851 177.819 174.990 -0.037 0.000 1.305 267 C CA 0.599 59.600 59.018 -0.028 0.000 1.757 267 C CB -1.294 26.449 27.740 0.004 0.000 1.962 267 C HN 0.408 nan 8.230 nan 0.000 0.499 268 R N 1.376 121.849 120.500 -0.046 0.000 2.092 268 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 268 R C 2.371 178.640 176.300 -0.051 0.000 1.119 268 R CA 1.760 57.835 56.100 -0.041 0.000 0.970 268 R CB -0.390 29.887 30.300 -0.037 0.000 0.864 268 R HN 0.699 nan 8.270 nan 0.000 0.440 269 S N -0.007 115.645 115.700 -0.080 0.000 2.481 269 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 269 S C 1.828 176.387 174.600 -0.068 0.000 0.996 269 S CA 0.737 58.884 58.200 -0.089 0.000 0.942 269 S CB -0.007 63.109 63.200 -0.139 0.000 0.768 269 S HN 0.222 nan 8.310 nan 0.000 0.520 270 M N 0.418 119.987 119.600 -0.052 0.000 2.514 270 M HA 0.234 4.714 4.480 -0.000 0.000 0.258 270 M C 1.741 178.039 176.300 -0.003 0.000 1.119 270 M CA 0.851 56.145 55.300 -0.011 0.000 1.111 270 M CB 0.165 32.773 32.600 0.013 0.000 1.390 270 M HN 0.664 nan 8.290 nan 0.000 0.475 271 G N 0.287 109.080 108.800 -0.013 0.000 2.192 271 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.193 271 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.193 271 G C 0.147 175.042 174.900 -0.009 0.000 0.999 271 G CA -0.140 44.956 45.100 -0.007 0.000 0.659 271 G HN 0.617 nan 8.290 nan 0.000 0.503 272 A N 0.170 122.983 122.820 -0.011 0.000 2.440 272 A HA 0.709 5.029 4.320 -0.000 0.000 0.251 272 A C 0.925 178.501 177.584 -0.014 0.000 1.089 272 A CA 1.006 53.036 52.037 -0.012 0.000 0.779 272 A CB 0.366 19.360 19.000 -0.009 0.000 1.022 272 A HN 0.430 nan 8.150 nan 0.000 0.492 273 E N 1.503 121.694 120.200 -0.015 0.000 2.364 273 E HA 0.180 4.530 4.350 -0.000 0.000 0.203 273 E C 0.649 177.240 176.600 -0.016 0.000 0.888 273 E CA 0.512 56.903 56.400 -0.015 0.000 0.989 273 E CB 0.405 30.096 29.700 -0.014 0.000 0.985 273 E HN 0.754 nan 8.360 nan 0.000 0.499 274 A N 2.038 124.846 122.820 -0.021 0.000 2.310 274 A HA 0.473 4.793 4.320 -0.000 0.000 0.300 274 A C -0.378 177.192 177.584 -0.024 0.000 1.269 274 A CA -0.050 51.971 52.037 -0.027 0.000 0.909 274 A CB -0.387 18.588 19.000 -0.041 0.000 1.144 274 A HN 0.114 nan 8.150 nan 0.000 0.540 275 I N 3.225 123.789 120.570 -0.011 0.000 2.499 275 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 275 I C -0.747 175.386 176.117 0.026 0.000 1.048 275 I CA -0.188 61.116 61.300 0.006 0.000 1.062 275 I CB 2.103 40.111 38.000 0.013 0.000 1.238 275 I HN 0.488 nan 8.210 nan 0.000 0.426 276 I N 4.486 125.084 120.570 0.048 0.000 2.389 276 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 276 I C -0.666 175.548 176.117 0.161 0.000 0.999 276 I CA -0.547 60.824 61.300 0.119 0.000 1.129 276 I CB 1.623 39.717 38.000 0.156 0.000 1.288 276 I HN 0.461 nan 8.210 nan 0.000 0.444 277 D N 6.023 126.520 120.400 0.163 0.000 2.380 277 D HA 0.184 4.824 4.640 -0.000 0.000 0.230 277 D C 1.193 177.624 176.300 0.219 0.000 1.154 277 D CA -0.295 53.797 54.000 0.153 0.000 0.859 277 D CB 0.953 41.807 40.800 0.091 0.000 1.045 277 D HN 0.457 nan 8.370 nan 0.000 0.495 278 R N 3.074 123.735 120.500 0.268 0.000 2.096 278 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 278 R C 1.775 178.173 176.300 0.163 0.000 1.127 278 R CA 0.615 56.925 56.100 0.351 0.000 0.968 278 R CB -0.269 30.221 30.300 0.317 0.000 0.861 278 R HN 0.304 nan 8.270 nan 0.000 0.440 279 N N 1.455 120.216 118.700 0.102 0.000 2.039 279 N HA -0.121 4.619 4.740 -0.000 0.000 0.193 279 N C 1.752 177.258 175.510 -0.008 0.000 1.044 279 N CA 1.909 54.979 53.050 0.034 0.000 0.847 279 N CB -0.210 38.301 38.487 0.041 0.000 1.030 279 N HN 0.271 nan 8.380 nan 0.000 0.422 280 A N 0.638 123.463 122.820 0.008 0.000 2.019 280 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 280 A C 1.699 179.242 177.584 -0.069 0.000 1.164 280 A CA 1.227 53.253 52.037 -0.019 0.000 0.644 280 A CB -0.298 18.705 19.000 0.005 0.000 0.805 280 A HN 0.526 nan 8.150 nan 0.000 0.449 281 E N -0.878 119.258 120.200 -0.107 0.000 2.463 281 E HA 0.272 4.622 4.350 -0.000 0.000 0.193 281 E C 0.715 176.979 176.600 -0.561 0.000 1.041 281 E CA 0.060 56.283 56.400 -0.295 0.000 0.879 281 E CB -0.053 29.496 29.700 -0.252 0.000 0.997 281 E HN 0.614 nan 8.360 nan 0.000 0.478 282 G N 2.201 110.806 108.800 -0.325 0.000 2.395 282 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 282 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 282 G C -0.524 174.159 174.900 -0.361 0.000 0.953 282 G CA 0.272 45.211 45.100 -0.270 0.000 1.207 282 G HN 0.242 nan 8.290 nan 0.000 0.503 283 Y N -0.592 119.588 120.300 -0.200 0.000 2.393 283 Y HA 0.501 5.050 4.550 -0.000 0.000 0.338 283 Y C 0.914 176.511 175.900 -0.506 0.000 1.029 283 Y CA 0.349 58.198 58.100 -0.420 0.000 1.239 283 Y CB 1.044 39.071 38.460 -0.723 0.000 1.170 283 Y HN 0.520 nan 8.280 nan 0.000 0.515 284 K N 3.750 124.012 120.400 -0.231 0.000 2.478 284 K HA 0.403 4.723 4.320 -0.000 0.000 0.236 284 K C -0.250 176.320 176.600 -0.050 0.000 1.021 284 K CA -0.523 55.683 56.287 -0.135 0.000 1.010 284 K CB -0.728 31.745 32.500 -0.045 0.000 1.331 284 K HN 0.596 nan 8.250 nan 0.000 0.470 285 F N -0.530 119.492 119.950 0.120 0.000 2.604 285 F HA 0.196 4.723 4.527 -0.000 0.000 0.298 285 F C 0.024 175.725 175.800 -0.166 0.000 1.131 285 F CA -0.120 57.893 58.000 0.023 0.000 1.457 285 F CB -0.081 38.976 39.000 0.095 0.000 1.095 285 F HN 0.603 nan 8.300 nan 0.000 0.574 286 W N 0.463 121.838 121.300 0.124 0.000 2.538 286 W HA 0.391 5.050 4.660 -0.000 0.000 0.322 286 W C 1.088 177.606 176.519 -0.001 0.000 1.028 286 W CA -1.049 56.327 57.345 0.051 0.000 1.228 286 W CB 1.022 30.506 29.460 0.039 0.000 1.356 286 W HN -0.313 nan 8.180 nan 0.000 0.452 287 K N 0.991 121.485 120.400 0.157 0.000 2.097 287 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 287 K C 0.023 176.694 176.600 0.118 0.000 1.049 287 K CA 1.630 57.971 56.287 0.089 0.000 0.933 287 K CB 0.082 32.603 32.500 0.035 0.000 0.717 287 K HN 0.637 nan 8.250 nan 0.000 0.442 288 D N -3.503 117.007 120.400 0.184 0.000 2.838 288 D HA 0.124 4.764 4.640 -0.000 0.000 0.334 288 D C 0.630 177.002 176.300 0.120 0.000 1.315 288 D CA -0.094 53.982 54.000 0.126 0.000 0.917 288 D CB 0.264 41.125 40.800 0.101 0.000 1.435 288 D HN -0.139 nan 8.370 nan 0.000 0.517 289 E N -1.099 119.077 120.200 -0.039 0.000 2.219 289 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 289 E C 1.311 177.672 176.600 -0.399 0.000 0.998 289 E CA 2.217 58.437 56.400 -0.300 0.000 0.818 289 E CB -1.082 28.379 29.700 -0.398 0.000 0.741 289 E HN 0.642 nan 8.360 nan 0.000 0.477 290 H N -2.125 117.031 119.070 0.144 0.000 2.927 290 H HA 0.264 4.820 4.556 -0.000 0.000 0.255 290 H C 0.859 176.438 175.328 0.418 0.000 0.974 290 H CA 0.665 56.849 56.048 0.226 0.000 1.199 290 H CB 1.434 31.268 29.762 0.119 0.000 1.447 290 H HN 0.313 nan 8.280 nan 0.000 0.467 291 T N 0.235 115.064 114.554 0.460 0.000 2.797 291 T HA 0.320 4.670 4.350 -0.000 0.000 0.279 291 T C -0.407 174.342 174.700 0.082 0.000 0.991 291 T CA -0.850 61.394 62.100 0.240 0.000 0.979 291 T CB 1.776 70.711 68.868 0.112 0.000 0.943 291 T HN 0.137 nan 8.240 nan 0.000 0.444 292 Q N 2.033 121.646 119.800 -0.312 0.000 2.256 292 Q HA 0.317 4.657 4.340 -0.000 0.000 0.232 292 Q C -0.876 174.813 176.000 -0.517 0.000 0.965 292 Q CA -0.771 54.643 55.803 -0.648 0.000 0.908 292 Q CB 1.005 29.244 28.738 -0.833 0.000 1.209 292 Q HN 0.653 nan 8.270 nan 0.000 0.489 293 D N 0.803 120.842 120.400 -0.602 0.000 2.461 293 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 293 D C -2.096 173.608 176.300 -0.992 0.000 1.094 293 D CA -2.166 51.502 54.000 -0.554 0.000 0.868 293 D CB 1.490 42.134 40.800 -0.260 0.000 1.062 293 D HN 0.123 nan 8.370 nan 0.000 0.530 294 P HA -0.041 nan 4.420 nan 0.000 0.223 294 P C 0.979 177.936 177.300 -0.572 0.000 1.151 294 P CA 0.831 63.185 63.100 -1.243 0.000 0.787 294 P CB 0.415 31.651 31.700 -0.774 0.000 0.788 295 K N -0.342 119.844 120.400 -0.356 0.000 2.283 295 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 295 K C 1.687 178.255 176.600 -0.054 0.000 1.048 295 K CA 0.837 57.031 56.287 -0.155 0.000 0.948 295 K CB -0.125 32.313 32.500 -0.102 0.000 0.742 295 K HN 0.178 nan 8.250 nan 0.000 0.458 296 E N -0.368 119.795 120.200 -0.060 0.000 2.230 296 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 296 E C 1.708 178.561 176.600 0.422 0.000 0.987 296 E CA 0.537 57.058 56.400 0.201 0.000 0.841 296 E CB 0.097 29.926 29.700 0.214 0.000 0.783 296 E HN 0.350 nan 8.360 nan 0.000 0.481 297 W N 1.669 122.951 121.300 -0.030 0.000 2.354 297 W HA -0.170 4.490 4.660 -0.000 0.000 0.315 297 W C 2.727 179.090 176.519 -0.260 0.000 1.206 297 W CA 1.553 58.719 57.345 -0.299 0.000 1.290 297 W CB -1.321 27.625 29.460 -0.858 0.000 1.152 297 W HN 0.097 nan 8.180 nan 0.000 0.489 298 K N 0.837 121.145 120.400 -0.153 0.000 2.074 298 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 298 K C 2.061 178.779 176.600 0.197 0.000 1.048 298 K CA 2.015 58.325 56.287 0.038 0.000 0.926 298 K CB -1.223 31.291 32.500 0.024 0.000 0.713 298 K HN 0.247 nan 8.250 nan 0.000 0.444 299 R N -1.676 118.959 120.500 0.224 0.000 2.096 299 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 299 R C 2.233 178.774 176.300 0.402 0.000 1.127 299 R CA 1.548 57.830 56.100 0.304 0.000 0.968 299 R CB -0.353 30.159 30.300 0.354 0.000 0.861 299 R HN 0.557 nan 8.270 nan 0.000 0.440 300 F N 0.198 120.258 119.950 0.184 0.000 2.206 300 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 300 F C 1.963 177.767 175.800 0.007 0.000 1.090 300 F CA 1.561 59.507 58.000 -0.090 0.000 1.323 300 F CB -0.668 38.252 39.000 -0.132 0.000 1.028 300 F HN -0.003 nan 8.300 nan 0.000 0.492 301 G N 0.028 108.853 108.800 0.043 0.000 2.408 301 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 301 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 301 G C 1.819 176.692 174.900 -0.046 0.000 1.150 301 G CA 0.557 45.626 45.100 -0.052 0.000 0.776 301 G HN 0.304 nan 8.290 nan 0.000 0.542 302 K N 0.222 120.654 120.400 0.054 0.000 2.097 302 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 302 K C 2.586 179.194 176.600 0.013 0.000 1.049 302 K CA 1.148 57.464 56.287 0.048 0.000 0.933 302 K CB -0.050 32.506 32.500 0.093 0.000 0.717 302 K HN 0.173 nan 8.250 nan 0.000 0.442 303 R N 1.147 121.658 120.500 0.017 0.000 2.075 303 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 303 R C 2.113 178.356 176.300 -0.095 0.000 1.126 303 R CA 1.158 57.264 56.100 0.009 0.000 0.963 303 R CB -0.451 29.926 30.300 0.127 0.000 0.858 303 R HN 0.178 nan 8.270 nan 0.000 0.435 304 I N 0.465 120.894 120.570 -0.235 0.000 2.118 304 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 304 I C 2.331 178.359 176.117 -0.148 0.000 1.070 304 I CA 1.904 63.047 61.300 -0.263 0.000 1.327 304 I CB -0.279 37.491 38.000 -0.383 0.000 1.034 304 I HN 0.210 nan 8.210 nan 0.000 0.405 305 R N 0.459 120.890 120.500 -0.115 0.000 2.096 305 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 305 R C 2.534 178.803 176.300 -0.051 0.000 1.127 305 R CA 1.656 57.711 56.100 -0.075 0.000 0.968 305 R CB -0.725 29.542 30.300 -0.054 0.000 0.861 305 R HN 0.518 nan 8.270 nan 0.000 0.440 306 E N 1.412 121.589 120.200 -0.040 0.000 2.110 306 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 306 E C 1.909 178.492 176.600 -0.029 0.000 0.988 306 E CA 1.162 57.548 56.400 -0.023 0.000 0.804 306 E CB -0.640 29.056 29.700 -0.006 0.000 0.745 306 E HN 0.343 nan 8.360 nan 0.000 0.458 307 L N 0.788 121.984 121.223 -0.044 0.000 2.217 307 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 307 L C 2.756 179.597 176.870 -0.048 0.000 1.107 307 L CA 1.773 56.586 54.840 -0.045 0.000 0.783 307 L CB 0.006 42.030 42.059 -0.058 0.000 0.919 307 L HN 0.583 nan 8.230 nan 0.000 0.442 308 T N -4.072 110.448 114.554 -0.058 0.000 3.086 308 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 308 T C 1.241 175.916 174.700 -0.041 0.000 1.074 308 T CA 0.311 62.379 62.100 -0.053 0.000 0.988 308 T CB 0.416 69.243 68.868 -0.068 0.000 0.988 308 T HN 0.368 nan 8.240 nan 0.000 0.530 309 G N 0.850 109.629 108.800 -0.035 0.000 2.314 309 G HA2 0.205 4.165 3.960 -0.000 0.000 0.292 309 G HA3 0.205 4.165 3.960 -0.000 0.000 0.292 309 G C 0.969 175.852 174.900 -0.028 0.000 1.059 309 G CA 0.176 45.260 45.100 -0.027 0.000 0.982 309 G HN 1.761 nan 8.290 nan 0.000 0.505 310 G N -1.561 107.219 108.800 -0.033 0.000 2.157 310 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.239 310 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.239 310 G C -0.000 174.875 174.900 -0.041 0.000 0.982 310 G CA 0.686 45.766 45.100 -0.032 0.000 0.650 310 G HN 1.092 nan 8.290 nan 0.000 0.527 311 E N 1.042 121.212 120.200 -0.050 0.000 2.179 311 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 311 E C -0.599 175.955 176.600 -0.077 0.000 0.945 311 E CA -0.933 55.433 56.400 -0.057 0.000 0.792 311 E CB 1.310 30.980 29.700 -0.050 0.000 1.125 311 E HN 0.251 nan 8.360 nan 0.000 0.397 312 D N 1.462 121.811 120.400 -0.084 0.000 2.398 312 D HA 0.161 4.801 4.640 -0.000 0.000 0.247 312 D C 0.328 176.565 176.300 -0.104 0.000 1.227 312 D CA -0.213 53.721 54.000 -0.109 0.000 0.980 312 D CB 0.872 41.600 40.800 -0.120 0.000 1.106 312 D HN 0.225 nan 8.370 nan 0.000 0.493 313 I N 1.823 122.320 120.570 -0.121 0.000 2.496 313 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 313 I C 1.408 177.479 176.117 -0.078 0.000 1.080 313 I CA 0.267 61.506 61.300 -0.102 0.000 1.404 313 I CB 0.537 38.468 38.000 -0.115 0.000 1.403 313 I HN 0.241 nan 8.210 nan 0.000 0.539 314 D N 5.621 125.989 120.400 -0.054 0.000 2.197 314 D HA 0.154 4.794 4.640 -0.000 0.000 0.212 314 D C 0.445 176.729 176.300 -0.026 0.000 0.963 314 D CA 1.399 55.376 54.000 -0.039 0.000 0.864 314 D CB 0.791 41.574 40.800 -0.027 0.000 1.009 314 D HN 0.359 nan 8.370 nan 0.000 0.479 315 I N 1.300 121.866 120.570 -0.008 0.000 2.478 315 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 315 I C -0.699 175.450 176.117 0.052 0.000 1.042 315 I CA -0.687 60.627 61.300 0.024 0.000 1.067 315 I CB 3.039 41.069 38.000 0.051 0.000 1.233 315 I HN -0.367 nan 8.210 nan 0.000 0.431 316 V N 6.016 125.968 119.914 0.062 0.000 2.432 316 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 316 V C -0.308 175.932 176.094 0.243 0.000 1.043 316 V CA -0.355 62.024 62.300 0.132 0.000 0.925 316 V CB 1.341 33.228 31.823 0.108 0.000 0.985 316 V HN 0.497 nan 8.190 nan 0.000 0.466 317 F N 4.738 124.798 119.950 0.182 0.000 2.451 317 F HA 0.348 4.875 4.527 -0.000 0.000 0.356 317 F C 0.816 176.895 175.800 0.465 0.000 1.178 317 F CA -0.153 58.002 58.000 0.258 0.000 1.210 317 F CB 0.060 39.194 39.000 0.223 0.000 1.504 317 F HN 0.499 nan 8.300 nan 0.000 0.598 318 E N 3.384 123.692 120.200 0.180 0.000 2.349 318 E HA 0.151 4.501 4.350 -0.000 0.000 0.265 318 E C -0.008 176.686 176.600 0.156 0.000 1.064 318 E CA 0.211 56.747 56.400 0.226 0.000 0.886 318 E CB 1.081 30.901 29.700 0.200 0.000 1.036 318 E HN 0.915 nan 8.360 nan 0.000 0.413 319 H N -1.196 117.876 119.070 0.002 0.000 2.209 319 H HA 0.132 4.688 4.556 -0.000 0.000 0.147 319 H C -1.945 173.374 175.328 -0.015 0.000 0.967 319 H CA -0.187 55.856 56.048 -0.008 0.000 0.630 319 H CB -0.701 29.070 29.762 0.015 0.000 0.569 319 H HN 0.279 nan 8.280 nan 0.000 0.404 320 P HA 0.036 nan 4.420 nan 0.000 0.215 320 P C 1.363 178.539 177.300 -0.208 0.000 1.157 320 P CA 3.103 65.990 63.100 -0.356 0.000 0.868 320 P CB -0.050 31.313 31.700 -0.562 0.000 0.788 321 G N -1.365 107.302 108.800 -0.221 0.000 2.601 321 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.224 321 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.224 321 G C 1.075 175.751 174.900 -0.373 0.000 1.171 321 G CA 0.186 45.159 45.100 -0.210 0.000 1.009 321 G HN 0.283 nan 8.290 nan 0.000 0.589 322 R N 0.232 120.559 120.500 -0.289 0.000 2.140 322 R HA -0.177 4.163 4.340 -0.000 0.000 0.250 322 R C 2.334 178.726 176.300 0.152 0.000 1.150 322 R CA 2.532 58.566 56.100 -0.111 0.000 0.966 322 R CB -0.421 29.804 30.300 -0.127 0.000 0.869 322 R HN 0.545 nan 8.270 nan 0.000 0.445 323 E N -0.405 119.812 120.200 0.028 0.000 2.085 323 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 323 E C 1.712 178.472 176.600 0.267 0.000 0.994 323 E CA 2.080 58.593 56.400 0.188 0.000 0.801 323 E CB 0.025 29.719 29.700 -0.010 0.000 0.743 323 E HN 0.648 nan 8.360 nan 0.000 0.453 324 T N -2.760 111.724 114.554 -0.117 0.000 3.001 324 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 324 T C 1.700 176.150 174.700 -0.417 0.000 1.040 324 T CA -0.254 61.581 62.100 -0.441 0.000 0.985 324 T CB -0.418 67.695 68.868 -1.258 0.000 1.011 324 T HN -0.009 nan 8.240 nan 0.000 0.509 325 F N 3.102 122.812 119.950 -0.399 0.000 2.134 325 F HA 0.151 4.678 4.527 -0.000 0.000 0.299 325 F C 2.417 178.001 175.800 -0.359 0.000 1.097 325 F CA 1.520 59.294 58.000 -0.378 0.000 1.264 325 F CB -0.738 37.967 39.000 -0.493 0.000 1.001 325 F HN 0.278 nan 8.300 nan 0.000 0.479 326 G N -0.531 108.099 108.800 -0.284 0.000 2.418 326 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 326 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 326 G C 1.845 175.915 174.900 -1.383 0.000 1.158 326 G CA 0.828 45.518 45.100 -0.684 0.000 0.771 326 G HN 0.582 nan 8.290 nan 0.000 0.545 327 A N 0.716 122.807 122.820 -1.216 0.000 1.908 327 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 327 A C 2.713 179.991 177.584 -0.510 0.000 1.181 327 A CA 2.311 53.692 52.037 -1.093 0.000 0.627 327 A CB -0.710 17.372 19.000 -1.530 0.000 0.818 327 A HN 0.315 nan 8.150 nan 0.000 0.445 328 S N -0.580 114.880 115.700 -0.401 0.000 2.359 328 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 328 S C 1.895 176.264 174.600 -0.386 0.000 1.035 328 S CA 1.534 59.604 58.200 -0.218 0.000 1.018 328 S CB -0.457 62.600 63.200 -0.238 0.000 0.876 328 S HN 0.345 nan 8.310 nan 0.000 0.448 329 V N 0.458 119.996 119.914 -0.625 0.000 2.515 329 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 329 V C 1.861 177.694 176.094 -0.434 0.000 1.058 329 V CA 1.699 63.672 62.300 -0.545 0.000 1.064 329 V CB -0.716 30.744 31.823 -0.605 0.000 0.675 329 V HN 0.572 nan 8.190 nan 0.000 0.461 330 Y N 1.466 121.340 120.300 -0.710 0.000 2.163 330 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 330 Y C 2.380 178.038 175.900 -0.403 0.000 1.136 330 Y CA 2.262 59.928 58.100 -0.724 0.000 1.147 330 Y CB -0.058 37.865 38.460 -0.894 0.000 0.987 330 Y HN 0.188 nan 8.280 nan 0.000 0.509 331 V N -2.506 117.259 119.914 -0.249 0.000 3.041 331 V HA 0.011 4.131 4.120 -0.000 0.000 0.260 331 V C 0.923 176.875 176.094 -0.237 0.000 1.105 331 V CA 0.796 62.971 62.300 -0.209 0.000 1.125 331 V CB -1.427 30.351 31.823 -0.076 0.000 0.730 331 V HN 0.260 nan 8.190 nan 0.000 0.479 332 T N 2.220 116.638 114.554 -0.227 0.000 2.937 332 T HA 0.146 4.496 4.350 -0.000 0.000 0.316 332 T C 0.270 174.866 174.700 -0.173 0.000 1.079 332 T CA 0.087 62.081 62.100 -0.176 0.000 1.131 332 T CB 0.520 69.290 68.868 -0.163 0.000 1.000 332 T HN 0.596 nan 8.240 nan 0.000 0.549 333 R N 1.453 121.878 120.500 -0.126 0.000 2.679 333 R HA 0.150 4.490 4.340 -0.000 0.000 0.269 333 R C 0.391 176.638 176.300 -0.087 0.000 1.076 333 R CA -0.530 55.507 56.100 -0.105 0.000 1.160 333 R CB 0.400 30.652 30.300 -0.078 0.000 1.054 333 R HN 0.539 nan 8.270 nan 0.000 0.507 334 K N 1.290 121.645 120.400 -0.075 0.000 2.491 334 K HA -0.060 4.260 4.320 -0.000 0.000 0.279 334 K C 0.486 177.062 176.600 -0.040 0.000 1.026 334 K CA 1.466 57.721 56.287 -0.054 0.000 1.070 334 K CB 0.136 32.609 32.500 -0.045 0.000 0.887 334 K HN 0.835 nan 8.250 nan 0.000 0.481 335 G N 2.480 111.262 108.800 -0.030 0.000 2.162 335 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 335 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 335 G C 0.394 175.279 174.900 -0.026 0.000 0.976 335 G CA 0.073 45.161 45.100 -0.020 0.000 0.655 335 G HN 0.931 nan 8.290 nan 0.000 0.533 336 G N -1.306 107.470 108.800 -0.040 0.000 2.580 336 G HA2 0.605 4.565 3.960 -0.000 0.000 0.278 336 G HA3 0.605 4.565 3.960 -0.000 0.000 0.278 336 G C -0.253 174.622 174.900 -0.042 0.000 1.212 336 G CA 0.504 45.577 45.100 -0.044 0.000 0.939 336 G HN 0.618 nan 8.290 nan 0.000 0.513 337 T N 0.369 114.902 114.554 -0.035 0.000 2.812 337 T HA 0.426 4.775 4.350 -0.000 0.000 0.282 337 T C -0.423 174.260 174.700 -0.029 0.000 0.990 337 T CA -0.055 62.029 62.100 -0.027 0.000 0.960 337 T CB 1.262 70.125 68.868 -0.008 0.000 0.948 337 T HN 0.265 nan 8.240 nan 0.000 0.438 338 I N 2.630 123.171 120.570 -0.049 0.000 2.315 338 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 338 I C 0.735 176.861 176.117 0.015 0.000 1.006 338 I CA -0.030 61.243 61.300 -0.044 0.000 1.265 338 I CB 1.500 39.402 38.000 -0.164 0.000 1.387 338 I HN 0.454 nan 8.210 nan 0.000 0.475 339 T N 4.711 119.287 114.554 0.037 0.000 2.779 339 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 339 T C -0.551 174.138 174.700 -0.018 0.000 0.987 339 T CA -0.352 61.758 62.100 0.017 0.000 0.966 339 T CB 0.658 69.543 68.868 0.029 0.000 0.933 339 T HN 0.677 nan 8.240 nan 0.000 0.442 340 T N 2.045 116.592 114.554 -0.011 0.000 2.916 340 T HA 0.470 4.820 4.350 -0.000 0.000 0.298 340 T C 0.627 175.295 174.700 -0.054 0.000 1.031 340 T CA -0.616 61.481 62.100 -0.006 0.000 0.993 340 T CB 0.428 69.371 68.868 0.125 0.000 1.045 340 T HN 0.837 nan 8.240 nan 0.000 0.454 341 C N 2.994 122.249 119.300 -0.075 0.000 3.911 341 C HA 0.901 5.361 4.460 -0.000 0.000 0.318 341 C C 0.445 175.417 174.990 -0.030 0.000 1.643 341 C CA 0.323 59.306 59.018 -0.059 0.000 1.845 341 C CB -1.139 26.541 27.740 -0.101 0.000 2.981 341 C HN 1.111 nan 8.230 nan 0.000 0.656 342 A N 0.262 123.080 122.820 -0.003 0.000 2.540 342 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 342 A C -0.534 177.079 177.584 0.048 0.000 1.083 342 A CA 0.127 52.172 52.037 0.014 0.000 0.650 342 A CB 0.246 19.276 19.000 0.048 0.000 1.292 342 A HN 0.443 nan 8.150 nan 0.000 0.435 343 S N 0.568 116.297 115.700 0.048 0.000 2.399 343 S HA 0.228 4.698 4.470 -0.000 0.000 0.198 343 S C 1.149 175.775 174.600 0.044 0.000 1.294 343 S CA 0.300 58.559 58.200 0.099 0.000 1.237 343 S CB 0.209 63.513 63.200 0.173 0.000 1.286 343 S HN 1.268 nan 8.310 nan 0.000 0.404 344 T N -0.170 114.393 114.554 0.015 0.000 2.737 344 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 344 T C 2.019 176.709 174.700 -0.017 0.000 1.040 344 T CA 2.043 64.144 62.100 0.002 0.000 1.142 344 T CB -0.522 68.338 68.868 -0.014 0.000 0.861 344 T HN 0.527 nan 8.240 nan 0.000 0.456 345 S N 0.698 116.361 115.700 -0.061 0.000 2.496 345 S HA 0.464 4.934 4.470 -0.000 0.000 0.224 345 S C 1.040 175.565 174.600 -0.125 0.000 0.996 345 S CA 0.039 58.182 58.200 -0.095 0.000 0.927 345 S CB -0.351 62.772 63.200 -0.129 0.000 0.774 345 S HN 1.421 nan 8.310 nan 0.000 0.524 346 G N 0.703 109.439 108.800 -0.107 0.000 2.220 346 G HA2 0.215 4.175 3.960 -0.000 0.000 0.232 346 G HA3 0.215 4.175 3.960 -0.000 0.000 0.232 346 G C -0.324 174.510 174.900 -0.110 0.000 1.680 346 G CA -0.352 44.628 45.100 -0.201 0.000 0.922 346 G HN 0.434 nan 8.290 nan 0.000 0.723 347 Y N 0.482 120.768 120.300 -0.022 0.000 2.544 347 Y HA 0.481 5.031 4.550 -0.000 0.000 0.286 347 Y C 1.509 177.415 175.900 0.011 0.000 1.141 347 Y CA -0.377 57.709 58.100 -0.023 0.000 1.299 347 Y CB 0.298 38.691 38.460 -0.111 0.000 1.030 347 Y HN 0.273 nan 8.280 nan 0.000 0.543 348 M N 3.412 122.965 119.600 -0.078 0.000 2.775 348 M HA 0.092 4.572 4.480 -0.000 0.000 0.313 348 M C -0.631 175.761 176.300 0.154 0.000 1.429 348 M CA -0.126 55.197 55.300 0.038 0.000 1.494 348 M CB -1.507 31.039 32.600 -0.090 0.000 1.274 348 M HN 0.368 nan 8.290 nan 0.000 0.491 349 H N 1.353 120.407 119.070 -0.027 0.000 2.764 349 H HA 0.189 4.745 4.556 -0.000 0.000 0.341 349 H C -0.053 175.382 175.328 0.179 0.000 1.072 349 H CA 0.067 56.103 56.048 -0.019 0.000 1.444 349 H CB 1.336 30.880 29.762 -0.363 0.000 1.458 349 H HN 0.492 nan 8.280 nan 0.000 0.572 350 E N 3.891 124.338 120.200 0.411 0.000 2.224 350 E HA 0.198 4.548 4.350 -0.000 0.000 0.265 350 E C -1.555 175.311 176.600 0.443 0.000 0.878 350 E CA -0.760 55.875 56.400 0.391 0.000 0.759 350 E CB 1.399 31.350 29.700 0.417 0.000 1.164 350 E HN 0.566 nan 8.360 nan 0.000 0.414 351 Y N 0.868 121.329 120.300 0.268 0.000 2.644 351 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 351 Y C -1.155 174.864 175.900 0.198 0.000 1.119 351 Y CA -1.361 56.845 58.100 0.177 0.000 1.060 351 Y CB 1.132 39.699 38.460 0.178 0.000 1.294 351 Y HN 0.210 nan 8.280 nan 0.000 0.472 352 D N 1.637 122.216 120.400 0.299 0.000 2.380 352 D HA 0.104 4.744 4.640 -0.000 0.000 0.230 352 D C 0.244 176.752 176.300 0.348 0.000 1.154 352 D CA 0.098 54.283 54.000 0.308 0.000 0.859 352 D CB 0.598 41.745 40.800 0.578 0.000 1.045 352 D HN 0.853 nan 8.370 nan 0.000 0.495 353 N N 3.490 122.285 118.700 0.159 0.000 2.381 353 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 353 N C 1.328 176.941 175.510 0.172 0.000 1.025 353 N CA 0.359 53.620 53.050 0.352 0.000 0.888 353 N CB 0.276 38.962 38.487 0.332 0.000 0.965 353 N HN 0.377 nan 8.380 nan 0.000 0.438 354 R N -0.505 119.854 120.500 -0.236 0.000 2.105 354 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 354 R C 1.544 177.361 176.300 -0.805 0.000 1.135 354 R CA 1.453 56.942 56.100 -1.018 0.000 0.967 354 R CB -0.270 29.539 30.300 -0.818 0.000 0.861 354 R HN 0.389 nan 8.270 nan 0.000 0.442 355 Y N -0.018 120.153 120.300 -0.215 0.000 2.314 355 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 355 Y C 2.212 178.033 175.900 -0.131 0.000 1.129 355 Y CA 0.626 58.627 58.100 -0.164 0.000 1.201 355 Y CB -0.098 38.303 38.460 -0.097 0.000 0.999 355 Y HN 0.042 nan 8.280 nan 0.000 0.541 356 L N -0.580 120.714 121.223 0.119 0.000 2.023 356 L HA -0.182 4.157 4.340 -0.000 0.000 0.205 356 L C 2.191 179.151 176.870 0.150 0.000 1.073 356 L CA 2.288 57.208 54.840 0.133 0.000 0.745 356 L CB -0.993 41.232 42.059 0.276 0.000 0.900 356 L HN 0.597 nan 8.230 nan 0.000 0.435 357 W N 0.189 121.535 121.300 0.077 0.000 2.494 357 W HA -0.042 4.618 4.660 -0.000 0.000 0.286 357 W C 2.023 178.550 176.519 0.012 0.000 1.218 357 W CA 0.513 57.883 57.345 0.042 0.000 1.313 357 W CB -0.868 28.618 29.460 0.043 0.000 1.105 357 W HN -0.082 nan 8.180 nan 0.000 0.561 358 M N 0.880 120.179 119.600 -0.502 0.000 2.562 358 M HA 0.001 4.481 4.480 -0.000 0.000 0.257 358 M C 1.120 177.332 176.300 -0.147 0.000 1.099 358 M CA 1.153 56.233 55.300 -0.366 0.000 1.099 358 M CB -0.113 32.123 32.600 -0.607 0.000 1.427 358 M HN -0.032 nan 8.290 nan 0.000 0.489 359 S N -0.189 115.449 115.700 -0.103 0.000 2.629 359 S HA 0.237 4.707 4.470 -0.000 0.000 0.236 359 S C 0.387 174.978 174.600 -0.015 0.000 1.010 359 S CA -0.330 57.837 58.200 -0.055 0.000 0.981 359 S CB 0.478 63.642 63.200 -0.059 0.000 0.919 359 S HN 0.354 nan 8.310 nan 0.000 0.514 360 L N 1.178 122.416 121.223 0.024 0.000 3.843 360 L HA -0.199 4.141 4.340 -0.000 0.000 0.411 360 L C 0.193 177.077 176.870 0.023 0.000 1.205 360 L CA 1.143 56.008 54.840 0.043 0.000 0.945 360 L CB -2.393 39.685 42.059 0.031 0.000 1.929 360 L HN 0.407 nan 8.230 nan 0.000 0.934 361 K N 1.135 121.544 120.400 0.014 0.000 2.107 361 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 361 K C 0.735 177.336 176.600 0.001 0.000 1.012 361 K CA -0.613 55.666 56.287 -0.014 0.000 0.920 361 K CB 1.163 33.634 32.500 -0.048 0.000 1.033 361 K HN 0.345 nan 8.250 nan 0.000 0.478 362 R N 0.469 120.958 120.500 -0.020 0.000 2.725 362 R HA 0.531 4.871 4.340 -0.000 0.000 0.277 362 R C -1.038 175.247 176.300 -0.025 0.000 0.987 362 R CA -0.816 55.280 56.100 -0.007 0.000 0.901 362 R CB 0.816 31.120 30.300 0.008 0.000 1.207 362 R HN 0.430 nan 8.270 nan 0.000 0.463 363 I N 3.187 123.754 120.570 -0.005 0.000 2.362 363 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 363 I C -0.384 175.751 176.117 0.031 0.000 0.994 363 I CA -0.868 60.444 61.300 0.019 0.000 1.158 363 I CB 1.759 39.797 38.000 0.064 0.000 1.315 363 I HN 0.461 nan 8.210 nan 0.000 0.451 364 I N 5.390 125.977 120.570 0.029 0.000 2.382 364 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 364 I C 0.735 176.861 176.117 0.014 0.000 1.002 364 I CA -0.436 60.875 61.300 0.018 0.000 1.135 364 I CB 1.688 39.694 38.000 0.010 0.000 1.288 364 I HN 0.625 nan 8.210 nan 0.000 0.448 365 G N 3.685 112.488 108.800 0.004 0.000 2.403 365 G HA2 0.399 4.359 3.960 -0.000 0.000 0.259 365 G HA3 0.399 4.359 3.960 -0.000 0.000 0.259 365 G C -0.529 174.373 174.900 0.004 0.000 1.244 365 G CA -0.024 45.069 45.100 -0.012 0.000 0.849 365 G HN 0.500 nan 8.290 nan 0.000 0.532 366 S N 0.309 116.014 115.700 0.008 0.000 2.546 366 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 366 S C -1.638 173.029 174.600 0.112 0.000 1.121 366 S CA -0.715 57.513 58.200 0.046 0.000 0.887 366 S CB 1.694 64.902 63.200 0.014 0.000 1.094 366 S HN 0.836 nan 8.310 nan 0.000 0.474 367 H N 2.141 121.219 119.070 0.013 0.000 3.083 367 H HA 0.524 5.080 4.556 -0.000 0.000 0.339 367 H C 0.006 175.435 175.328 0.168 0.000 1.020 367 H CA -0.552 55.523 56.048 0.045 0.000 1.360 367 H CB -0.007 29.828 29.762 0.121 0.000 1.811 367 H HN 0.615 nan 8.280 nan 0.000 0.493 368 F N 1.730 121.589 119.950 -0.151 0.000 2.976 368 F HA -0.167 4.360 4.527 -0.000 0.000 0.231 368 F C 0.636 176.430 175.800 -0.009 0.000 1.102 368 F CA 2.258 60.190 58.000 -0.114 0.000 1.448 368 F CB -1.419 37.457 39.000 -0.206 0.000 0.701 368 F HN 0.792 nan 8.300 nan 0.000 0.507 369 A N -0.274 122.697 122.820 0.251 0.000 2.594 369 A HA 0.565 4.885 4.320 -0.000 0.000 0.296 369 A C -1.155 176.482 177.584 0.087 0.000 1.056 369 A CA -0.357 51.768 52.037 0.147 0.000 0.693 369 A CB 0.868 19.955 19.000 0.145 0.000 1.278 369 A HN 1.087 nan 8.150 nan 0.000 0.408 370 N N 0.469 119.210 118.700 0.068 0.000 2.467 370 N HA 0.204 4.944 4.740 -0.000 0.000 0.262 370 N C 0.719 176.234 175.510 0.008 0.000 1.234 370 N CA -0.322 52.753 53.050 0.042 0.000 0.952 370 N CB 0.207 38.730 38.487 0.060 0.000 1.158 370 N HN 0.619 nan 8.380 nan 0.000 0.463 371 Y N 0.464 120.649 120.300 -0.192 0.000 2.132 371 Y HA -0.282 4.267 4.550 -0.000 0.000 0.280 371 Y C 2.345 178.189 175.900 -0.094 0.000 1.193 371 Y CA 1.885 59.827 58.100 -0.263 0.000 1.157 371 Y CB -0.398 38.019 38.460 -0.073 0.000 0.966 371 Y HN 0.751 nan 8.280 nan 0.000 0.511 372 R N 0.164 120.684 120.500 0.034 0.000 2.070 372 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 372 R C 2.235 178.592 176.300 0.096 0.000 1.137 372 R CA 1.993 58.098 56.100 0.009 0.000 0.945 372 R CB -0.235 30.075 30.300 0.017 0.000 0.845 372 R HN 0.436 nan 8.270 nan 0.000 0.430 373 E N -0.076 120.204 120.200 0.132 0.000 2.085 373 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 373 E C 1.953 178.603 176.600 0.084 0.000 0.994 373 E CA 1.300 57.848 56.400 0.246 0.000 0.801 373 E CB -0.163 29.698 29.700 0.270 0.000 0.743 373 E HN 0.468 nan 8.360 nan 0.000 0.453 374 A N 0.842 123.683 122.820 0.036 0.000 1.883 374 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 374 A C 2.072 179.657 177.584 0.002 0.000 1.186 374 A CA 1.572 53.605 52.037 -0.007 0.000 0.624 374 A CB -0.934 17.970 19.000 -0.160 0.000 0.822 374 A HN 0.436 nan 8.150 nan 0.000 0.444 375 Y N 0.693 120.949 120.300 -0.074 0.000 2.165 375 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 375 Y C 2.310 178.130 175.900 -0.134 0.000 1.155 375 Y CA 2.352 60.402 58.100 -0.084 0.000 1.164 375 Y CB -0.152 38.207 38.460 -0.168 0.000 0.978 375 Y HN 0.478 nan 8.280 nan 0.000 0.513 376 E N -0.234 119.858 120.200 -0.179 0.000 2.106 376 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 376 E C 2.325 178.554 176.600 -0.618 0.000 0.984 376 E CA 0.790 56.974 56.400 -0.359 0.000 0.806 376 E CB -0.249 29.315 29.700 -0.226 0.000 0.750 376 E HN 0.584 nan 8.360 nan 0.000 0.458 377 A N 1.553 123.936 122.820 -0.729 0.000 1.873 377 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 377 A C 1.974 179.428 177.584 -0.217 0.000 1.186 377 A CA 1.737 53.473 52.037 -0.501 0.000 0.616 377 A CB -0.608 18.232 19.000 -0.266 0.000 0.823 377 A HN 0.169 nan 8.150 nan 0.000 0.442 378 N N -0.312 118.256 118.700 -0.219 0.000 2.223 378 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 378 N C 1.834 177.197 175.510 -0.245 0.000 1.016 378 N CA 1.563 54.505 53.050 -0.180 0.000 0.863 378 N CB -0.313 38.091 38.487 -0.138 0.000 0.983 378 N HN 0.526 nan 8.380 nan 0.000 0.429 379 R N 0.050 120.314 120.500 -0.393 0.000 2.096 379 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 379 R C 1.828 178.010 176.300 -0.197 0.000 1.127 379 R CA 0.957 56.838 56.100 -0.365 0.000 0.968 379 R CB -0.208 29.810 30.300 -0.469 0.000 0.861 379 R HN 0.286 nan 8.270 nan 0.000 0.440 380 L N 0.320 121.444 121.223 -0.166 0.000 2.201 380 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 380 L C 2.229 179.026 176.870 -0.123 0.000 1.105 380 L CA 0.955 55.739 54.840 -0.093 0.000 0.775 380 L CB -0.237 41.834 42.059 0.020 0.000 0.913 380 L HN 0.286 nan 8.230 nan 0.000 0.440 381 I N -0.198 120.306 120.570 -0.111 0.000 2.286 381 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 381 I C 2.812 178.931 176.117 0.002 0.000 1.104 381 I CA 0.978 62.227 61.300 -0.085 0.000 1.397 381 I CB -0.388 37.581 38.000 -0.052 0.000 1.072 381 I HN 0.139 nan 8.210 nan 0.000 0.417 382 A N 0.847 123.659 122.820 -0.014 0.000 1.908 382 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 382 A C 2.207 179.773 177.584 -0.030 0.000 1.181 382 A CA 1.601 53.657 52.037 0.032 0.000 0.627 382 A CB -0.371 18.610 19.000 -0.031 0.000 0.818 382 A HN 0.229 nan 8.150 nan 0.000 0.445 383 K N -1.476 118.873 120.400 -0.086 0.000 2.365 383 K HA 0.038 4.358 4.320 -0.000 0.000 0.199 383 K C 1.239 177.727 176.600 -0.186 0.000 1.045 383 K CA 0.839 57.062 56.287 -0.107 0.000 0.962 383 K CB -0.444 32.006 32.500 -0.083 0.000 0.759 383 K HN 0.926 nan 8.250 nan 0.000 0.469 384 G N 1.769 110.411 108.800 -0.264 0.000 2.136 384 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 384 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 384 G C 0.839 175.388 174.900 -0.585 0.000 0.989 384 G CA 0.383 45.180 45.100 -0.505 0.000 0.682 384 G HN 0.204 nan 8.290 nan 0.000 0.522 385 K N -0.793 119.377 120.400 -0.383 0.000 2.262 385 K HA 0.244 4.564 4.320 -0.000 0.000 0.200 385 K C 0.907 177.246 176.600 -0.436 0.000 1.049 385 K CA 0.637 56.741 56.287 -0.304 0.000 0.979 385 K CB 0.273 32.694 32.500 -0.133 0.000 0.773 385 K HN 0.442 nan 8.250 nan 0.000 0.474 386 I N 1.240 121.496 120.570 -0.523 0.000 2.545 386 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 386 I C -0.246 175.537 176.117 -0.557 0.000 1.040 386 I CA -0.705 60.287 61.300 -0.513 0.000 1.068 386 I CB 1.658 39.415 38.000 -0.405 0.000 1.251 386 I HN 0.016 nan 8.210 nan 0.000 0.424 387 H N 4.532 123.532 119.070 -0.116 0.000 2.569 387 H HA 0.425 4.981 4.556 -0.000 0.000 0.357 387 H C -2.395 172.902 175.328 -0.051 0.000 1.153 387 H CA -1.938 54.074 56.048 -0.061 0.000 1.193 387 H CB 1.958 31.691 29.762 -0.049 0.000 1.602 387 H HN 0.164 nan 8.280 nan 0.000 0.523 388 P HA -0.017 nan 4.420 nan 0.000 0.266 388 P C 0.603 177.887 177.300 -0.027 0.000 1.195 388 P CA 0.054 63.204 63.100 0.083 0.000 0.768 388 P CB 0.524 32.252 31.700 0.047 0.000 0.838 389 T N -0.430 114.045 114.554 -0.132 0.000 3.308 389 T HA 0.264 4.614 4.350 -0.000 0.000 0.270 389 T C 0.424 175.016 174.700 -0.180 0.000 0.992 389 T CA -0.466 61.393 62.100 -0.401 0.000 0.931 389 T CB -0.798 67.358 68.868 -1.186 0.000 1.142 389 T HN 0.163 nan 8.240 nan 0.000 0.525 390 L N 1.891 123.093 121.223 -0.036 0.000 2.628 390 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 390 L C 1.506 178.388 176.870 0.020 0.000 1.209 390 L CA 0.093 54.929 54.840 -0.006 0.000 0.930 390 L CB 0.915 42.976 42.059 0.004 0.000 1.183 390 L HN 0.457 nan 8.230 nan 0.000 0.492 391 S N 3.605 119.300 115.700 -0.009 0.000 2.460 391 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 391 S C 0.391 174.896 174.600 -0.158 0.000 1.057 391 S CA 0.366 58.550 58.200 -0.027 0.000 0.948 391 S CB 0.374 63.570 63.200 -0.006 0.000 0.822 391 S HN 0.657 nan 8.310 nan 0.000 0.512 392 K N 0.640 120.910 120.400 -0.217 0.000 2.557 392 K HA 0.357 4.677 4.320 -0.000 0.000 0.261 392 K C -1.919 174.574 176.600 -0.178 0.000 0.932 392 K CA -0.375 55.746 56.287 -0.277 0.000 0.829 392 K CB 1.849 34.036 32.500 -0.521 0.000 1.358 392 K HN 0.082 nan 8.250 nan 0.000 0.430 393 T N 2.919 117.360 114.554 -0.188 0.000 2.786 393 T HA 0.393 4.743 4.350 -0.000 0.000 0.283 393 T C -1.002 173.596 174.700 -0.170 0.000 0.992 393 T CA -0.424 61.623 62.100 -0.089 0.000 0.954 393 T CB 0.227 69.079 68.868 -0.027 0.000 0.934 393 T HN 0.297 nan 8.240 nan 0.000 0.440 394 Y N 1.423 121.724 120.300 0.002 0.000 2.458 394 Y HA 0.521 5.071 4.550 -0.000 0.000 0.322 394 Y C 1.352 177.262 175.900 0.017 0.000 1.259 394 Y CA -0.712 57.396 58.100 0.014 0.000 1.302 394 Y CB 1.039 39.510 38.460 0.019 0.000 1.314 394 Y HN 0.691 nan 8.280 nan 0.000 0.509 395 S N 0.471 116.288 115.700 0.195 0.000 2.693 395 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 395 S C 0.803 175.466 174.600 0.105 0.000 1.192 395 S CA -0.709 57.561 58.200 0.116 0.000 0.994 395 S CB 0.929 64.179 63.200 0.085 0.000 1.012 395 S HN 0.694 nan 8.310 nan 0.000 0.550 396 L N 1.584 122.849 121.223 0.070 0.000 2.013 396 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 396 L C 2.604 179.499 176.870 0.042 0.000 1.073 396 L CA 2.487 57.359 54.840 0.053 0.000 0.753 396 L CB -1.221 40.866 42.059 0.048 0.000 0.890 396 L HN 0.969 nan 8.230 nan 0.000 0.432 397 E N -1.312 118.914 120.200 0.043 0.000 2.409 397 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 397 E C 1.122 177.736 176.600 0.024 0.000 1.024 397 E CA 1.071 57.489 56.400 0.030 0.000 0.861 397 E CB -0.342 29.377 29.700 0.031 0.000 0.788 397 E HN 0.639 nan 8.360 nan 0.000 0.521 398 E N 0.717 120.948 120.200 0.051 0.000 2.419 398 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 398 E C 0.779 177.332 176.600 -0.077 0.000 1.040 398 E CA -0.004 56.422 56.400 0.045 0.000 0.900 398 E CB 0.461 30.292 29.700 0.218 0.000 1.054 398 E HN 0.188 nan 8.360 nan 0.000 0.462 399 T N 0.136 114.654 114.554 -0.059 0.000 2.833 399 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 399 T C 1.949 176.557 174.700 -0.153 0.000 1.054 399 T CA 1.179 63.218 62.100 -0.103 0.000 1.135 399 T CB -0.245 68.592 68.868 -0.052 0.000 0.869 399 T HN 0.414 nan 8.240 nan 0.000 0.466 400 G N 1.263 109.987 108.800 -0.127 0.000 2.491 400 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 400 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 400 G C 1.528 176.344 174.900 -0.140 0.000 1.180 400 G CA 1.239 46.264 45.100 -0.125 0.000 0.774 400 G HN 0.439 nan 8.290 nan 0.000 0.562 401 Q N 0.802 120.489 119.800 -0.189 0.000 2.135 401 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 401 Q C 2.615 178.383 176.000 -0.387 0.000 0.981 401 Q CA 2.002 57.677 55.803 -0.213 0.000 0.856 401 Q CB -0.659 27.968 28.738 -0.185 0.000 0.902 401 Q HN 0.406 nan 8.270 nan 0.000 0.425 402 A N 0.125 122.542 122.820 -0.671 0.000 1.898 402 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 402 A C 2.293 179.747 177.584 -0.217 0.000 1.181 402 A CA 1.819 53.471 52.037 -0.642 0.000 0.620 402 A CB -1.166 17.546 19.000 -0.481 0.000 0.819 402 A HN 0.520 nan 8.150 nan 0.000 0.442 403 A N -1.566 121.161 122.820 -0.155 0.000 1.933 403 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 403 A C 2.128 179.693 177.584 -0.032 0.000 1.175 403 A CA 1.670 53.649 52.037 -0.097 0.000 0.628 403 A CB -0.801 18.131 19.000 -0.113 0.000 0.814 403 A HN 0.717 nan 8.150 nan 0.000 0.444 404 Y N 1.178 121.403 120.300 -0.125 0.000 2.145 404 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 404 Y C 1.892 177.781 175.900 -0.018 0.000 1.145 404 Y CA 2.013 60.079 58.100 -0.056 0.000 1.148 404 Y CB -0.488 37.931 38.460 -0.068 0.000 0.981 404 Y HN 0.381 nan 8.280 nan 0.000 0.507 405 D N -0.497 119.868 120.400 -0.059 0.000 2.116 405 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 405 D C 2.344 178.588 176.300 -0.094 0.000 0.998 405 D CA 2.077 56.035 54.000 -0.072 0.000 0.836 405 D CB -0.429 40.466 40.800 0.158 0.000 0.951 405 D HN 0.285 nan 8.370 nan 0.000 0.449 406 V N 0.019 119.909 119.914 -0.040 0.000 2.358 406 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 406 V C 2.292 178.376 176.094 -0.016 0.000 1.047 406 V CA 1.669 63.951 62.300 -0.030 0.000 1.035 406 V CB -0.587 31.192 31.823 -0.075 0.000 0.658 406 V HN 0.425 nan 8.190 nan 0.000 0.452 407 H N 0.805 119.756 119.070 -0.197 0.000 2.387 407 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 407 H C 2.285 177.443 175.328 -0.283 0.000 1.090 407 H CA 1.771 57.667 56.048 -0.253 0.000 1.332 407 H CB 0.338 29.934 29.762 -0.277 0.000 1.386 407 H HN 0.413 nan 8.280 nan 0.000 0.516 408 R N 0.929 121.175 120.500 -0.424 0.000 2.310 408 R HA 0.006 4.346 4.340 -0.000 0.000 0.202 408 R C 0.935 177.073 176.300 -0.269 0.000 0.933 408 R CA 0.754 56.581 56.100 -0.454 0.000 1.054 408 R CB -1.136 28.776 30.300 -0.647 0.000 0.985 408 R HN 0.646 nan 8.270 nan 0.000 0.489 409 N N -0.705 117.891 118.700 -0.173 0.000 2.725 409 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 409 N C 0.462 175.909 175.510 -0.105 0.000 1.031 409 N CA 0.726 53.734 53.050 -0.070 0.000 0.720 409 N CB -1.516 36.955 38.487 -0.026 0.000 0.930 409 N HN 0.556 nan 8.380 nan 0.000 0.543 410 L N -1.044 120.063 121.223 -0.193 0.000 2.395 410 L HA 0.008 4.348 4.340 -0.000 0.000 0.218 410 L C 0.611 177.202 176.870 -0.466 0.000 1.130 410 L CA 0.767 55.399 54.840 -0.347 0.000 0.826 410 L CB -0.144 41.639 42.059 -0.461 0.000 0.941 410 L HN 0.379 nan 8.230 nan 0.000 0.451 411 H N -1.133 117.964 119.070 0.045 0.000 2.768 411 H HA 0.285 4.841 4.556 -0.000 0.000 0.371 411 H C -0.013 175.372 175.328 0.094 0.000 1.151 411 H CA -0.628 55.463 56.048 0.073 0.000 1.165 411 H CB 2.069 31.880 29.762 0.081 0.000 1.722 411 H HN -0.122 nan 8.280 nan 0.000 0.543 412 Q N 1.116 121.079 119.800 0.271 0.000 2.376 412 Q HA 0.146 4.486 4.340 -0.000 0.000 0.206 412 Q C 1.068 177.228 176.000 0.267 0.000 0.921 412 Q CA 0.234 56.198 55.803 0.268 0.000 0.911 412 Q CB 0.634 29.546 28.738 0.290 0.000 1.032 412 Q HN 0.749 nan 8.270 nan 0.000 0.510 413 G N 0.681 109.637 108.800 0.261 0.000 2.511 413 G HA2 0.295 4.255 3.960 -0.000 0.000 0.316 413 G HA3 0.295 4.255 3.960 -0.000 0.000 0.316 413 G C -0.238 174.669 174.900 0.012 0.000 1.210 413 G CA -0.540 44.580 45.100 0.032 0.000 0.969 413 G HN -0.139 nan 8.290 nan 0.000 0.492 414 K N -0.348 120.025 120.400 -0.045 0.000 2.485 414 K HA 0.105 4.425 4.320 -0.000 0.000 0.277 414 K C -0.177 176.421 176.600 -0.004 0.000 0.990 414 K CA -0.040 56.236 56.287 -0.018 0.000 0.994 414 K CB 1.498 33.997 32.500 -0.001 0.000 0.906 414 K HN 0.099 nan 8.250 nan 0.000 0.488 415 V N 2.735 122.656 119.914 0.011 0.000 2.348 415 V HA 0.219 4.339 4.120 -0.000 0.000 0.270 415 V C 0.895 177.027 176.094 0.063 0.000 1.037 415 V CA -0.612 61.720 62.300 0.053 0.000 0.872 415 V CB 1.094 32.991 31.823 0.124 0.000 1.002 415 V HN 0.839 nan 8.190 nan 0.000 0.464 416 G N 3.802 112.640 108.800 0.064 0.000 2.507 416 G HA2 0.544 4.504 3.960 -0.000 0.000 0.271 416 G HA3 0.544 4.504 3.960 -0.000 0.000 0.271 416 G C -0.905 174.063 174.900 0.114 0.000 1.189 416 G CA -0.318 44.824 45.100 0.069 0.000 0.859 416 G HN 0.560 nan 8.290 nan 0.000 0.542 417 V N 2.272 122.243 119.914 0.094 0.000 2.524 417 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 417 V C 0.089 176.232 176.094 0.081 0.000 1.035 417 V CA -0.605 61.757 62.300 0.103 0.000 0.867 417 V CB 1.549 33.417 31.823 0.076 0.000 1.004 417 V HN 0.634 nan 8.190 nan 0.000 0.426 418 L N 3.814 125.085 121.223 0.080 0.000 2.410 418 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 418 L C 0.793 177.689 176.870 0.042 0.000 1.152 418 L CA 0.078 54.954 54.840 0.060 0.000 0.855 418 L CB 0.708 42.802 42.059 0.058 0.000 1.129 418 L HN 0.818 nan 8.230 nan 0.000 0.463 419 C N 2.462 121.772 119.300 0.016 0.000 4.828 419 C HA 0.088 4.548 4.460 -0.000 0.000 0.245 419 C C 2.205 177.188 174.990 -0.011 0.000 1.813 419 C CA -0.298 58.726 59.018 0.009 0.000 1.498 419 C CB -0.347 27.396 27.740 0.005 0.000 1.809 419 C HN 0.801 nan 8.230 nan 0.000 0.642 420 L N 1.259 122.445 121.223 -0.063 0.000 2.209 420 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 420 L C 1.445 178.265 176.870 -0.083 0.000 1.094 420 L CA 0.285 55.079 54.840 -0.076 0.000 0.790 420 L CB -0.545 41.441 42.059 -0.121 0.000 0.932 420 L HN 0.371 nan 8.230 nan 0.000 0.447 421 A N 0.756 123.504 122.820 -0.120 0.000 2.545 421 A HA 0.086 4.406 4.320 -0.000 0.000 0.253 421 A C -1.559 176.029 177.584 0.006 0.000 1.074 421 A CA -0.835 51.161 52.037 -0.068 0.000 0.760 421 A CB -0.203 18.780 19.000 -0.029 0.000 1.005 421 A HN 0.073 nan 8.150 nan 0.000 0.506 422 P HA -0.066 nan 4.420 nan 0.000 0.217 422 P C 0.398 177.723 177.300 0.042 0.000 1.151 422 P CA 1.565 64.684 63.100 0.031 0.000 0.828 422 P CB 0.244 31.963 31.700 0.032 0.000 0.788 423 E N -1.297 118.938 120.200 0.059 0.000 2.431 423 E HA 0.382 4.732 4.350 -0.000 0.000 0.268 423 E C -0.724 175.921 176.600 0.076 0.000 0.953 423 E CA -0.993 55.442 56.400 0.057 0.000 0.810 423 E CB 1.174 30.904 29.700 0.050 0.000 1.369 423 E HN -0.060 nan 8.360 nan 0.000 0.440 424 E N -0.740 119.494 120.200 0.058 0.000 2.345 424 E HA 0.362 4.712 4.350 -0.000 0.000 0.259 424 E C 0.340 176.978 176.600 0.064 0.000 1.117 424 E CA 0.214 56.650 56.400 0.060 0.000 0.913 424 E CB 0.830 30.546 29.700 0.027 0.000 1.057 424 E HN 0.865 nan 8.360 nan 0.000 0.432 425 G N 0.803 109.637 108.800 0.057 0.000 2.162 425 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 425 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 425 G C 0.112 175.031 174.900 0.031 0.000 0.976 425 G CA 0.081 45.199 45.100 0.030 0.000 0.655 425 G HN 0.295 nan 8.290 nan 0.000 0.533 426 L N -0.705 120.577 121.223 0.098 0.000 2.439 426 L HA 0.592 4.932 4.340 -0.000 0.000 0.261 426 L C 1.788 178.570 176.870 -0.147 0.000 1.153 426 L CA 0.967 55.884 54.840 0.129 0.000 0.808 426 L CB 1.264 43.535 42.059 0.354 0.000 1.126 426 L HN 0.926 nan 8.230 nan 0.000 0.460 427 G N 1.016 109.656 108.800 -0.267 0.000 2.232 427 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.226 427 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.226 427 G C 0.040 174.598 174.900 -0.569 0.000 0.996 427 G CA -0.183 44.381 45.100 -0.894 0.000 0.626 427 G HN 0.361 nan 8.290 nan 0.000 0.509 428 V N 1.871 121.597 119.914 -0.313 0.000 2.529 428 V HA 0.272 4.392 4.120 -0.000 0.000 0.292 428 V C 1.619 177.639 176.094 -0.123 0.000 1.028 428 V CA 0.913 63.095 62.300 -0.197 0.000 1.074 428 V CB 1.161 32.918 31.823 -0.109 0.000 0.958 428 V HN 0.443 nan 8.190 nan 0.000 0.481 429 R N 1.973 122.412 120.500 -0.100 0.000 2.279 429 R HA 0.142 4.481 4.340 -0.000 0.000 0.195 429 R C 0.080 176.374 176.300 -0.010 0.000 0.905 429 R CA -0.012 56.061 56.100 -0.045 0.000 1.044 429 R CB 0.511 30.786 30.300 -0.041 0.000 1.056 429 R HN 0.687 nan 8.270 nan 0.000 0.535 430 D N 0.347 120.750 120.400 0.005 0.000 2.432 430 D HA 0.246 4.885 4.640 -0.000 0.000 0.265 430 D C 0.373 176.699 176.300 0.043 0.000 1.160 430 D CA -0.205 53.814 54.000 0.032 0.000 0.911 430 D CB 1.387 42.222 40.800 0.057 0.000 1.052 430 D HN 0.074 nan 8.370 nan 0.000 0.508 431 A N 2.710 125.543 122.820 0.022 0.000 1.968 431 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 431 A C 1.976 179.572 177.584 0.020 0.000 1.169 431 A CA 1.804 53.853 52.037 0.021 0.000 0.638 431 A CB -0.464 18.541 19.000 0.008 0.000 0.812 431 A HN 0.518 nan 8.150 nan 0.000 0.446 432 E N -0.547 119.661 120.200 0.012 0.000 2.150 432 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 432 E C 1.937 178.532 176.600 -0.009 0.000 0.985 432 E CA 1.541 57.939 56.400 -0.002 0.000 0.814 432 E CB -0.647 29.049 29.700 -0.006 0.000 0.752 432 E HN 0.709 nan 8.360 nan 0.000 0.466 433 M N -0.872 118.735 119.600 0.011 0.000 2.287 433 M HA 0.010 4.490 4.480 -0.000 0.000 0.266 433 M C 2.587 178.925 176.300 0.063 0.000 1.079 433 M CA 1.416 56.718 55.300 0.004 0.000 1.146 433 M CB 0.065 32.649 32.600 -0.027 0.000 1.374 433 M HN 0.345 nan 8.290 nan 0.000 0.435 434 R N 0.530 121.106 120.500 0.128 0.000 2.082 434 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 434 R C 2.018 178.371 176.300 0.088 0.000 1.136 434 R CA 2.130 58.336 56.100 0.177 0.000 0.935 434 R CB -0.624 29.746 30.300 0.118 0.000 0.842 434 R HN 0.426 nan 8.270 nan 0.000 0.430 435 A N 0.525 123.362 122.820 0.029 0.000 2.042 435 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 435 A C 2.068 179.619 177.584 -0.055 0.000 1.167 435 A CA 1.812 53.843 52.037 -0.010 0.000 0.649 435 A CB -0.616 18.373 19.000 -0.018 0.000 0.809 435 A HN 0.650 nan 8.150 nan 0.000 0.457 436 Q N -1.880 117.858 119.800 -0.102 0.000 2.245 436 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 436 Q C 0.699 176.440 176.000 -0.431 0.000 0.955 436 Q CA 0.957 56.596 55.803 -0.274 0.000 0.870 436 Q CB 0.081 28.608 28.738 -0.353 0.000 0.945 436 Q HN 0.860 nan 8.270 nan 0.000 0.461 437 H N -1.162 117.908 119.070 0.000 0.000 2.785 437 H HA 0.061 4.617 4.556 -0.000 0.000 0.268 437 H C 1.269 176.559 175.328 -0.064 0.000 1.153 437 H CA -0.185 55.852 56.048 -0.019 0.000 1.111 437 H CB 0.787 30.605 29.762 0.093 0.000 1.633 437 H HN 0.194 nan 8.280 nan 0.000 0.576 438 I N 1.812 122.406 120.570 0.040 0.000 2.194 438 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 438 I C 1.613 177.715 176.117 -0.024 0.000 1.093 438 I CA 1.634 62.944 61.300 0.017 0.000 1.355 438 I CB -0.007 37.995 38.000 0.004 0.000 1.046 438 I HN 0.071 nan 8.210 nan 0.000 0.413 439 D N 0.548 120.921 120.400 -0.046 0.000 2.117 439 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 439 D C 2.235 178.478 176.300 -0.096 0.000 0.982 439 D CA 1.541 55.505 54.000 -0.061 0.000 0.828 439 D CB -0.360 40.406 40.800 -0.057 0.000 0.967 439 D HN 0.491 nan 8.370 nan 0.000 0.464 440 A N 0.789 123.504 122.820 -0.175 0.000 1.898 440 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 440 A C 2.378 179.796 177.584 -0.276 0.000 1.181 440 A CA 0.771 52.605 52.037 -0.339 0.000 0.620 440 A CB -0.714 17.808 19.000 -0.798 0.000 0.819 440 A HN 0.163 nan 8.150 nan 0.000 0.442 441 I N 0.287 120.736 120.570 -0.201 0.000 2.208 441 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 441 I C 1.300 177.427 176.117 0.017 0.000 1.097 441 I CA 1.226 62.511 61.300 -0.024 0.000 1.363 441 I CB -0.328 37.699 38.000 0.044 0.000 1.051 441 I HN 0.263 nan 8.210 nan 0.000 0.413 442 N N 0.716 119.415 118.700 -0.001 0.000 2.383 442 N HA 0.025 4.764 4.740 -0.000 0.000 0.192 442 N C 1.464 176.988 175.510 0.024 0.000 1.141 442 N CA 0.181 53.240 53.050 0.015 0.000 0.851 442 N CB -0.039 38.445 38.487 -0.005 0.000 0.976 442 N HN 0.323 nan 8.380 nan 0.000 0.465 443 R N -0.408 120.114 120.500 0.037 0.000 2.139 443 R HA -0.099 4.241 4.340 -0.000 0.000 0.243 443 R C 0.574 176.811 176.300 -0.106 0.000 1.145 443 R CA 1.221 57.304 56.100 -0.028 0.000 0.976 443 R CB -0.151 30.147 30.300 -0.003 0.000 0.866 443 R HN 0.189 nan 8.270 nan 0.000 0.449 444 F N 0.191 120.110 119.950 -0.052 0.000 2.695 444 F HA 0.171 4.698 4.527 -0.000 0.000 0.303 444 F C 0.722 176.504 175.800 -0.031 0.000 1.091 444 F CA -0.367 57.611 58.000 -0.038 0.000 1.300 444 F CB 0.209 39.182 39.000 -0.044 0.000 1.071 444 F HN -0.336 nan 8.300 nan 0.000 0.578 445 R N 2.564 123.115 120.500 0.087 0.000 2.523 445 R HA -0.114 4.226 4.340 -0.000 0.000 0.281 445 R C 0.691 177.002 176.300 0.018 0.000 0.969 445 R CA 0.409 56.528 56.100 0.030 0.000 1.093 445 R CB -0.620 29.683 30.300 0.005 0.000 0.917 445 R HN 0.603 nan 8.270 nan 0.000 0.408 446 N N -1.078 117.625 118.700 0.005 0.000 2.712 446 N HA -0.263 4.477 4.740 -0.000 0.000 0.263 446 N C -0.137 175.425 175.510 0.086 0.000 0.954 446 N CA 0.648 53.720 53.050 0.037 0.000 0.812 446 N CB -1.483 37.018 38.487 0.024 0.000 0.912 446 N HN 0.447 nan 8.380 nan 0.000 0.551 447 V N 0.000 119.987 119.914 0.122 0.000 2.409 447 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 447 V CA 0.000 62.368 62.300 0.114 0.000 1.235 447 V CB 0.000 31.824 31.823 0.002 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556