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 2hf4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEEVAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRXX XXXXXXXXKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EHGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VLDSGDGVSH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTEEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LKDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMEA CGIHETTYNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.002 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 E N -0.092 120.107 120.200 -0.001 0.000 2.250 3 E HA 0.249 4.599 4.350 -0.001 0.000 0.192 3 E C 1.098 177.691 176.600 -0.013 0.000 0.986 3 E CA 1.245 57.640 56.400 -0.008 0.000 0.849 3 E CB 0.215 29.910 29.700 -0.007 0.000 0.797 3 E HN 0.809 nan 8.360 nan 0.000 0.482 4 E N 1.339 121.537 120.200 -0.002 0.000 2.313 4 E HA 0.352 4.702 4.350 -0.001 0.000 0.276 4 E C 0.180 176.782 176.600 0.003 0.000 1.031 4 E CA 0.022 56.420 56.400 -0.003 0.000 0.857 4 E CB 0.749 30.461 29.700 0.021 0.000 1.040 4 E HN 0.300 nan 8.360 nan 0.000 0.408 5 V N -0.655 119.249 119.914 -0.016 0.000 3.264 5 V HA 0.804 4.923 4.120 -0.001 0.000 0.304 5 V C 0.899 177.058 176.094 0.109 0.000 1.086 5 V CA -0.567 61.741 62.300 0.014 0.000 1.090 5 V CB 0.938 32.698 31.823 -0.105 0.000 1.112 5 V HN 1.225 nan 8.190 nan 0.000 0.472 6 A N 1.812 124.771 122.820 0.231 0.000 2.425 6 A HA 0.707 5.026 4.320 -0.001 0.000 0.249 6 A C 0.497 178.258 177.584 0.295 0.000 1.084 6 A CA 0.129 52.320 52.037 0.256 0.000 0.781 6 A CB -0.138 19.020 19.000 0.263 0.000 1.019 6 A HN 2.062 nan 8.150 nan 0.000 0.490 7 A N 2.226 125.175 122.820 0.215 0.000 2.303 7 A HA 0.659 4.978 4.320 -0.001 0.000 0.317 7 A C -0.118 177.548 177.584 0.136 0.000 1.149 7 A CA -0.537 51.591 52.037 0.151 0.000 0.822 7 A CB 0.317 19.468 19.000 0.251 0.000 1.131 7 A HN 0.823 nan 8.150 nan 0.000 0.493 8 L N 1.539 122.792 121.223 0.050 0.000 2.343 8 L HA 0.609 4.949 4.340 -0.001 0.000 0.275 8 L C -0.739 176.151 176.870 0.033 0.000 1.056 8 L CA -0.898 53.917 54.840 -0.041 0.000 0.804 8 L CB 1.523 43.530 42.059 -0.087 0.000 1.203 8 L HN 0.367 nan 8.230 nan 0.000 0.440 9 V N 3.046 122.963 119.914 0.005 0.000 2.443 9 V HA 0.388 4.507 4.120 -0.001 0.000 0.293 9 V C -0.312 175.853 176.094 0.118 0.000 1.021 9 V CA -0.528 61.730 62.300 -0.069 0.000 0.848 9 V CB 2.129 33.636 31.823 -0.528 0.000 0.998 9 V HN 0.445 nan 8.190 nan 0.000 0.424 10 V N 3.566 123.536 119.914 0.093 0.000 2.407 10 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 10 V C -0.743 175.454 176.094 0.171 0.000 1.018 10 V CA -0.509 61.888 62.300 0.162 0.000 0.842 10 V CB 1.960 33.845 31.823 0.103 0.000 0.996 10 V HN 0.902 nan 8.190 nan 0.000 0.426 11 D N 4.026 124.560 120.400 0.224 0.000 2.427 11 D HA 0.313 4.952 4.640 -0.001 0.000 0.226 11 D C -0.266 176.100 176.300 0.109 0.000 1.076 11 D CA -0.303 53.801 54.000 0.175 0.000 0.849 11 D CB 0.694 41.637 40.800 0.240 0.000 1.052 11 D HN 0.577 nan 8.370 nan 0.000 0.515 12 N N 2.055 120.821 118.700 0.110 0.000 2.419 12 N HA 0.592 5.331 4.740 -0.001 0.000 0.264 12 N C 0.077 175.590 175.510 0.005 0.000 1.031 12 N CA -0.542 52.531 53.050 0.038 0.000 0.951 12 N CB 1.851 40.381 38.487 0.072 0.000 1.101 12 N HN 0.383 nan 8.380 nan 0.000 0.488 13 G N -0.283 108.493 108.800 -0.040 0.000 2.568 13 G HA2 0.239 4.198 3.960 -0.001 0.000 0.313 13 G HA3 0.239 4.198 3.960 -0.001 0.000 0.313 13 G C 0.411 175.282 174.900 -0.047 0.000 1.227 13 G CA -0.601 44.482 45.100 -0.027 0.000 0.979 13 G HN 0.466 nan 8.290 nan 0.000 0.486 14 S N -0.362 115.320 115.700 -0.031 0.000 2.399 14 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 14 S C 2.145 176.729 174.600 -0.027 0.000 1.022 14 S CA 1.611 59.785 58.200 -0.042 0.000 0.983 14 S CB -0.031 63.140 63.200 -0.050 0.000 0.803 14 S HN 0.826 nan 8.310 nan 0.000 0.480 15 G N -0.505 108.278 108.800 -0.028 0.000 2.768 15 G HA2 0.343 4.302 3.960 -0.001 0.000 0.201 15 G HA3 0.343 4.302 3.960 -0.001 0.000 0.201 15 G C 0.237 175.117 174.900 -0.033 0.000 1.089 15 G CA -0.068 45.026 45.100 -0.011 0.000 0.787 15 G HN 0.210 nan 8.290 nan 0.000 0.547 16 M N 0.377 119.935 119.600 -0.070 0.000 2.446 16 M HA 0.447 4.927 4.480 -0.001 0.000 0.294 16 M C -1.477 174.696 176.300 -0.212 0.000 1.158 16 M CA -0.749 54.471 55.300 -0.132 0.000 0.899 16 M CB 1.612 34.170 32.600 -0.070 0.000 1.687 16 M HN -0.099 nan 8.290 nan 0.000 0.455 17 C N 2.288 121.309 119.300 -0.466 0.000 2.411 17 C HA 0.705 5.165 4.460 -0.001 0.000 0.330 17 C C -0.041 174.671 174.990 -0.464 0.000 1.224 17 C CA -0.704 58.010 59.018 -0.506 0.000 1.770 17 C CB 1.388 28.646 27.740 -0.802 0.000 2.297 17 C HN 0.700 nan 8.230 nan 0.000 0.507 18 K N 2.036 122.329 120.400 -0.178 0.000 2.376 18 K HA 0.785 5.105 4.320 -0.001 0.000 0.257 18 K C -0.645 175.940 176.600 -0.025 0.000 0.939 18 K CA 0.108 56.305 56.287 -0.149 0.000 0.809 18 K CB 1.622 34.086 32.500 -0.061 0.000 1.121 18 K HN 0.806 nan 8.250 nan 0.000 0.425 19 A N 1.423 124.171 122.820 -0.119 0.000 2.454 19 A HA 0.955 5.275 4.320 -0.001 0.000 0.302 19 A C -0.398 177.136 177.584 -0.084 0.000 1.079 19 A CA -0.210 51.858 52.037 0.051 0.000 0.731 19 A CB 1.750 20.782 19.000 0.055 0.000 1.299 19 A HN 0.721 nan 8.150 nan 0.000 0.413 20 G N -0.574 108.315 108.800 0.149 0.000 2.428 20 G HA2 0.552 4.512 3.960 -0.001 0.000 0.305 20 G HA3 0.552 4.512 3.960 -0.001 0.000 0.305 20 G C -1.763 173.105 174.900 -0.054 0.000 1.260 20 G CA -0.602 44.523 45.100 0.041 0.000 0.853 20 G HN 0.594 nan 8.290 nan 0.000 0.480 21 F N 1.267 121.442 119.950 0.375 0.000 2.469 21 F HA 0.699 5.226 4.527 -0.001 0.000 0.332 21 F C 0.930 176.856 175.800 0.210 0.000 1.103 21 F CA -0.367 57.759 58.000 0.211 0.000 0.979 21 F CB 2.084 41.143 39.000 0.097 0.000 1.137 21 F HN 0.645 nan 8.300 nan 0.000 0.463 22 A N 1.784 124.738 122.820 0.224 0.000 2.511 22 A HA 0.449 4.768 4.320 -0.001 0.000 0.242 22 A C 1.199 178.860 177.584 0.129 0.000 1.069 22 A CA 0.864 52.944 52.037 0.072 0.000 0.763 22 A CB -0.662 18.380 19.000 0.069 0.000 1.001 22 A HN 1.553 nan 8.150 nan 0.000 0.498 23 G N 2.058 110.902 108.800 0.074 0.000 2.284 23 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 23 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 23 G C 0.006 174.987 174.900 0.134 0.000 1.009 23 G CA 0.230 45.382 45.100 0.087 0.000 0.625 23 G HN 0.783 nan 8.290 nan 0.000 0.501 24 D N 1.136 121.680 120.400 0.239 0.000 2.362 24 D HA 0.443 5.083 4.640 -0.001 0.000 0.242 24 D C 1.238 177.725 176.300 0.311 0.000 1.132 24 D CA 0.443 54.603 54.000 0.266 0.000 0.907 24 D CB 0.949 41.953 40.800 0.341 0.000 1.195 24 D HN 0.470 nan 8.370 nan 0.000 0.429 25 D N -0.808 119.717 120.400 0.208 0.000 2.340 25 D HA 0.289 4.928 4.640 -0.001 0.000 0.220 25 D C -0.150 176.277 176.300 0.212 0.000 1.039 25 D CA -0.274 53.846 54.000 0.199 0.000 0.866 25 D CB 0.293 41.158 40.800 0.109 0.000 0.913 25 D HN 0.304 nan 8.370 nan 0.000 0.523 26 A N 0.292 123.175 122.820 0.104 0.000 2.604 26 A HA 0.585 4.905 4.320 -0.001 0.000 0.295 26 A C -2.894 174.168 177.584 -0.871 0.000 1.067 26 A CA -1.527 50.359 52.037 -0.251 0.000 0.683 26 A CB 1.105 19.980 19.000 -0.209 0.000 1.281 26 A HN -0.053 nan 8.150 nan 0.000 0.407 27 P HA 0.196 nan 4.420 nan 0.000 0.269 27 P C 0.079 176.933 177.300 -0.744 0.000 1.209 27 P CA -0.024 62.060 63.100 -1.694 0.000 0.776 27 P CB 1.048 31.740 31.700 -1.681 0.000 0.876 28 R N 1.875 122.106 120.500 -0.449 0.000 2.161 28 R HA 0.257 4.597 4.340 -0.001 0.000 0.213 28 R C 0.366 176.569 176.300 -0.163 0.000 1.055 28 R CA 0.897 56.888 56.100 -0.182 0.000 0.996 28 R CB -0.279 30.038 30.300 0.028 0.000 0.901 28 R HN 0.655 nan 8.270 nan 0.000 0.456 29 A N -0.708 121.996 122.820 -0.194 0.000 2.486 29 A HA 0.672 4.992 4.320 -0.001 0.000 0.300 29 A C -1.599 175.943 177.584 -0.070 0.000 1.048 29 A CA -0.668 51.330 52.037 -0.065 0.000 0.696 29 A CB 2.076 21.102 19.000 0.043 0.000 1.278 29 A HN -0.049 nan 8.150 nan 0.000 0.405 30 V N 2.391 122.314 119.914 0.015 0.000 2.612 30 V HA 0.731 4.851 4.120 -0.001 0.000 0.301 30 V C -1.100 175.066 176.094 0.120 0.000 1.059 30 V CA -0.375 61.900 62.300 -0.041 0.000 0.886 30 V CB 0.999 32.773 31.823 -0.081 0.000 1.007 30 V HN 1.090 nan 8.190 nan 0.000 0.426 31 F N 3.931 123.887 119.950 0.010 0.000 2.645 31 F HA 0.902 5.428 4.527 -0.001 0.000 0.310 31 F C -3.016 172.796 175.800 0.020 0.000 1.102 31 F CA -2.936 55.080 58.000 0.027 0.000 0.952 31 F CB 1.614 40.652 39.000 0.063 0.000 1.326 31 F HN 0.275 nan 8.300 nan 0.000 0.456 32 P HA 0.061 nan 4.420 nan 0.000 0.268 32 P C -0.472 176.877 177.300 0.082 0.000 1.204 32 P CA -0.053 63.090 63.100 0.071 0.000 0.768 32 P CB 1.178 32.931 31.700 0.088 0.000 0.842 33 S N 3.569 119.260 115.700 -0.016 0.000 4.085 33 S HA 0.248 4.717 4.470 -0.001 0.000 0.189 33 S C 0.575 175.154 174.600 -0.036 0.000 1.392 33 S CA -0.102 58.079 58.200 -0.032 0.000 0.972 33 S CB -1.180 61.977 63.200 -0.072 0.000 1.482 33 S HN 0.352 nan 8.310 nan 0.000 0.446 34 I N 0.909 121.449 120.570 -0.050 0.000 2.647 34 I HA 0.499 4.669 4.170 -0.001 0.000 0.295 34 I C -0.754 175.263 176.117 -0.167 0.000 1.078 34 I CA -0.978 60.204 61.300 -0.197 0.000 1.048 34 I CB 2.318 40.187 38.000 -0.219 0.000 1.239 34 I HN -0.018 nan 8.210 nan 0.000 0.421 35 V N 3.322 123.106 119.914 -0.216 0.000 2.638 35 V HA 0.815 4.934 4.120 -0.001 0.000 0.306 35 V C 0.061 176.075 176.094 -0.134 0.000 1.052 35 V CA -0.420 61.795 62.300 -0.140 0.000 0.885 35 V CB 1.817 33.571 31.823 -0.116 0.000 0.999 35 V HN 0.926 nan 8.190 nan 0.000 0.424 36 G N 3.654 112.425 108.800 -0.048 0.000 2.563 36 G HA2 0.809 4.769 3.960 -0.001 0.000 0.302 36 G HA3 0.809 4.769 3.960 -0.001 0.000 0.302 36 G C -1.265 173.682 174.900 0.079 0.000 1.301 36 G CA -0.813 44.273 45.100 -0.024 0.000 0.965 36 G HN 0.566 nan 8.290 nan 0.000 0.480 37 R N 0.786 121.315 120.500 0.048 0.000 2.744 37 R HA 0.422 4.761 4.340 -0.001 0.000 0.279 37 R C -2.767 173.567 176.300 0.056 0.000 0.977 37 R CA -1.744 54.407 56.100 0.085 0.000 0.906 37 R CB 2.667 32.989 30.300 0.037 0.000 1.197 37 R HN 0.296 nan 8.270 nan 0.000 0.463 38 P HA -0.074 nan 4.420 nan 0.000 0.263 38 P C -0.443 176.866 177.300 0.014 0.000 1.175 38 P CA 0.493 63.616 63.100 0.040 0.000 0.761 38 P CB 0.519 32.257 31.700 0.063 0.000 0.794 51 D N 0.577 120.865 120.400 -0.188 0.000 2.379 51 D HA 0.043 4.683 4.640 -0.001 0.000 0.218 51 D C -0.199 176.040 176.300 -0.103 0.000 1.006 51 D CA 0.500 54.439 54.000 -0.101 0.000 0.893 51 D CB 0.659 41.422 40.800 -0.062 0.000 1.019 51 D HN 0.404 nan 8.370 nan 0.000 0.503 52 S N -0.147 115.439 115.700 -0.190 0.000 2.473 52 S HA 0.456 4.925 4.470 -0.001 0.000 0.307 52 S C -1.010 173.437 174.600 -0.254 0.000 1.094 52 S CA -0.558 57.568 58.200 -0.123 0.000 1.070 52 S CB 1.207 64.357 63.200 -0.083 0.000 1.019 52 S HN 0.004 nan 8.310 nan 0.000 0.480 53 Y N 1.195 121.449 120.300 -0.077 0.000 2.409 53 Y HA 0.665 5.214 4.550 -0.001 0.000 0.339 53 Y C 0.043 175.845 175.900 -0.163 0.000 1.033 53 Y CA -0.748 57.292 58.100 -0.100 0.000 1.094 53 Y CB 1.343 39.754 38.460 -0.083 0.000 1.210 53 Y HN 0.302 nan 8.280 nan 0.000 0.456 54 V N 1.760 121.592 119.914 -0.137 0.000 2.925 54 V HA 0.829 4.949 4.120 -0.001 0.000 0.311 54 V C 0.392 176.195 176.094 -0.485 0.000 1.104 54 V CA -0.465 61.624 62.300 -0.352 0.000 0.954 54 V CB 1.235 32.717 31.823 -0.570 0.000 1.022 54 V HN 1.085 nan 8.190 nan 0.000 0.427 55 G N 2.846 111.497 108.800 -0.248 0.000 2.547 55 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.271 55 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.271 55 G C 0.470 175.382 174.900 0.021 0.000 1.209 55 G CA 0.606 45.690 45.100 -0.027 0.000 0.959 55 G HN 0.669 nan 8.290 nan 0.000 0.563 56 D N 0.378 120.821 120.400 0.071 0.000 2.133 56 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 56 D C 2.068 178.387 176.300 0.031 0.000 0.997 56 D CA 1.680 55.719 54.000 0.065 0.000 0.840 56 D CB -0.235 40.614 40.800 0.081 0.000 0.947 56 D HN 0.648 nan 8.370 nan 0.000 0.452 57 E N 0.575 120.794 120.200 0.031 0.000 2.110 57 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 57 E C 2.047 178.651 176.600 0.007 0.000 0.988 57 E CA 0.989 57.420 56.400 0.051 0.000 0.804 57 E CB 0.034 29.815 29.700 0.134 0.000 0.745 57 E HN 0.179 nan 8.360 nan 0.000 0.458 58 A N 0.684 123.507 122.820 0.004 0.000 1.902 58 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 58 A C 2.107 179.644 177.584 -0.077 0.000 1.181 58 A CA 1.781 53.792 52.037 -0.044 0.000 0.623 58 A CB -0.580 18.397 19.000 -0.039 0.000 0.818 58 A HN 0.293 nan 8.150 nan 0.000 0.443 59 Q N 0.099 119.877 119.800 -0.037 0.000 2.079 59 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 59 Q C 2.238 178.220 176.000 -0.031 0.000 0.974 59 Q CA 2.211 58.001 55.803 -0.021 0.000 0.840 59 Q CB -0.611 28.135 28.738 0.013 0.000 0.898 59 Q HN 0.535 nan 8.270 nan 0.000 0.430 60 S N -0.316 115.367 115.700 -0.029 0.000 2.370 60 S HA -0.130 4.340 4.470 -0.001 0.000 0.226 60 S C 1.135 175.692 174.600 -0.070 0.000 1.033 60 S CA 1.432 59.612 58.200 -0.033 0.000 1.011 60 S CB -0.117 63.072 63.200 -0.018 0.000 0.852 60 S HN 0.470 nan 8.310 nan 0.000 0.457 61 K N 0.768 121.089 120.400 -0.132 0.000 2.493 61 K HA 0.080 4.399 4.320 -0.001 0.000 0.207 61 K C 1.783 178.269 176.600 -0.190 0.000 1.033 61 K CA 0.040 56.209 56.287 -0.197 0.000 1.161 61 K CB 0.352 32.630 32.500 -0.369 0.000 0.873 61 K HN 0.388 nan 8.250 nan 0.000 0.491 62 R N -0.200 120.227 120.500 -0.123 0.000 2.211 62 R HA -0.089 4.250 4.340 -0.001 0.000 0.240 62 R C 1.933 178.186 176.300 -0.077 0.000 1.144 62 R CA 1.369 57.413 56.100 -0.094 0.000 0.992 62 R CB -1.992 28.280 30.300 -0.047 0.000 0.869 62 R HN 0.421 nan 8.270 nan 0.000 0.462 63 G N 1.652 110.408 108.800 -0.072 0.000 2.432 63 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.219 63 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.219 63 G C 1.514 176.378 174.900 -0.060 0.000 1.135 63 G CA 0.925 45.993 45.100 -0.053 0.000 0.767 63 G HN 0.798 nan 8.290 nan 0.000 0.550 64 I N -2.324 118.190 120.570 -0.093 0.000 3.974 64 I HA 0.519 4.689 4.170 -0.001 0.000 0.334 64 I C -0.266 175.795 176.117 -0.094 0.000 1.437 64 I CA -0.390 60.858 61.300 -0.086 0.000 1.113 64 I CB 0.160 38.102 38.000 -0.097 0.000 1.063 64 I HN -0.132 nan 8.210 nan 0.000 0.400 65 L N 0.156 121.318 121.223 -0.102 0.000 2.309 65 L HA 0.594 4.934 4.340 -0.001 0.000 0.261 65 L C -0.380 176.458 176.870 -0.053 0.000 1.021 65 L CA -0.726 54.062 54.840 -0.086 0.000 0.823 65 L CB 2.190 44.167 42.059 -0.137 0.000 1.366 65 L HN -0.120 nan 8.230 nan 0.000 0.423 66 T N 2.606 117.137 114.554 -0.038 0.000 2.770 66 T HA 0.523 4.873 4.350 -0.001 0.000 0.297 66 T C -0.125 174.541 174.700 -0.057 0.000 0.997 66 T CA -0.391 61.692 62.100 -0.028 0.000 0.949 66 T CB 0.395 69.255 68.868 -0.012 0.000 0.941 66 T HN 0.228 nan 8.240 nan 0.000 0.457 67 L N 3.668 124.843 121.223 -0.080 0.000 2.395 67 L HA 0.543 4.882 4.340 -0.001 0.000 0.269 67 L C 0.500 177.201 176.870 -0.281 0.000 1.133 67 L CA -0.726 53.987 54.840 -0.213 0.000 0.812 67 L CB 0.536 42.430 42.059 -0.274 0.000 1.125 67 L HN 0.259 nan 8.230 nan 0.000 0.452 68 K N 2.372 122.510 120.400 -0.436 0.000 2.371 68 K HA 0.437 4.757 4.320 -0.001 0.000 0.251 68 K C -1.466 174.785 176.600 -0.580 0.000 0.934 68 K CA -0.629 55.459 56.287 -0.332 0.000 0.798 68 K CB 2.171 34.578 32.500 -0.154 0.000 1.204 68 K HN 0.272 nan 8.250 nan 0.000 0.427 69 Y N 1.478 121.730 120.300 -0.079 0.000 2.575 69 Y HA 0.247 4.796 4.550 -0.001 0.000 0.326 69 Y C -1.632 174.187 175.900 -0.135 0.000 0.979 69 Y CA -2.276 55.762 58.100 -0.102 0.000 1.286 69 Y CB 1.091 39.489 38.460 -0.103 0.000 1.093 69 Y HN 0.438 nan 8.280 nan 0.000 0.501 70 P HA -0.135 nan 4.420 nan 0.000 0.218 70 P C -0.177 176.995 177.300 -0.212 0.000 1.146 70 P CA 1.547 64.539 63.100 -0.181 0.000 0.813 70 P CB 0.457 32.009 31.700 -0.248 0.000 0.778 71 I N -0.092 120.389 120.570 -0.149 0.000 2.362 71 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 71 I C 0.045 176.094 176.117 -0.112 0.000 0.994 71 I CA -0.567 60.644 61.300 -0.147 0.000 1.158 71 I CB 1.739 39.661 38.000 -0.131 0.000 1.315 71 I HN -0.233 nan 8.210 nan 0.000 0.451 72 E N 5.758 125.883 120.200 -0.124 0.000 2.165 72 E HA 0.348 4.697 4.350 -0.001 0.000 0.266 72 E C -0.646 175.880 176.600 -0.123 0.000 0.889 72 E CA -0.710 55.564 56.400 -0.209 0.000 0.756 72 E CB 0.885 30.472 29.700 -0.188 0.000 1.131 72 E HN 0.530 nan 8.360 nan 0.000 0.411 73 H N 1.916 120.972 119.070 -0.023 0.000 2.820 73 H HA -0.224 4.331 4.556 -0.001 0.000 0.295 73 H C 1.060 176.412 175.328 0.041 0.000 1.187 73 H CA 1.198 57.243 56.048 -0.005 0.000 1.144 73 H CB -1.473 28.281 29.762 -0.012 0.000 1.354 73 H HN 1.090 nan 8.280 nan 0.000 0.395 74 G N -0.966 107.888 108.800 0.089 0.000 2.199 74 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.254 74 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.254 74 G C 0.172 175.101 174.900 0.049 0.000 0.982 74 G CA 0.266 45.414 45.100 0.080 0.000 0.632 74 G HN 0.401 nan 8.290 nan 0.000 0.529 75 I N 1.599 122.192 120.570 0.038 0.000 2.377 75 I HA 0.440 4.610 4.170 -0.001 0.000 0.293 75 I C 0.916 176.975 176.117 -0.096 0.000 0.987 75 I CA -1.297 60.010 61.300 0.012 0.000 1.185 75 I CB 1.472 39.508 38.000 0.060 0.000 1.341 75 I HN -0.120 nan 8.210 nan 0.000 0.455 76 V N 6.077 125.871 119.914 -0.199 0.000 2.479 76 V HA 0.100 4.220 4.120 -0.001 0.000 0.281 76 V C 1.355 177.163 176.094 -0.476 0.000 1.031 76 V CA 0.396 62.395 62.300 -0.502 0.000 1.038 76 V CB 0.632 31.832 31.823 -1.038 0.000 0.981 76 V HN 1.008 nan 8.190 nan 0.000 0.478 77 T N -0.155 114.165 114.554 -0.390 0.000 2.975 77 T HA 0.162 4.511 4.350 -0.001 0.000 0.257 77 T C 0.557 175.126 174.700 -0.219 0.000 1.003 77 T CA -0.156 61.811 62.100 -0.222 0.000 0.932 77 T CB 0.094 68.906 68.868 -0.093 0.000 1.087 77 T HN 0.464 nan 8.240 nan 0.000 0.512 78 N N -0.086 118.414 118.700 -0.334 0.000 2.617 78 N HA 0.255 4.994 4.740 -0.001 0.000 0.263 78 N C -0.563 174.797 175.510 -0.251 0.000 1.074 78 N CA -0.735 52.203 53.050 -0.186 0.000 0.841 78 N CB 0.653 39.069 38.487 -0.118 0.000 1.221 78 N HN 0.288 nan 8.380 nan 0.000 0.529 79 W N 1.530 122.832 121.300 0.003 0.000 2.402 79 W HA 0.001 4.661 4.660 -0.001 0.000 0.286 79 W C 1.566 178.094 176.519 0.015 0.000 1.221 79 W CA 0.248 57.602 57.345 0.014 0.000 1.257 79 W CB 0.328 29.826 29.460 0.064 0.000 1.120 79 W HN 0.440 nan 8.180 nan 0.000 0.551 80 D N 0.100 120.619 120.400 0.198 0.000 2.117 80 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 80 D C 1.376 177.714 176.300 0.063 0.000 0.987 80 D CA 1.484 55.561 54.000 0.128 0.000 0.829 80 D CB -0.458 40.394 40.800 0.086 0.000 0.961 80 D HN 0.153 nan 8.370 nan 0.000 0.460 81 D N -0.129 120.268 120.400 -0.004 0.000 2.277 81 D HA -0.060 4.579 4.640 -0.001 0.000 0.208 81 D C 1.936 178.166 176.300 -0.116 0.000 0.962 81 D CA 0.221 54.188 54.000 -0.055 0.000 0.865 81 D CB -0.053 40.695 40.800 -0.088 0.000 0.939 81 D HN 0.092 nan 8.370 nan 0.000 0.510 82 M N 0.857 120.341 119.600 -0.193 0.000 2.175 82 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 82 M C 1.743 177.838 176.300 -0.341 0.000 1.063 82 M CA 1.294 56.328 55.300 -0.444 0.000 1.119 82 M CB -0.143 32.063 32.600 -0.657 0.000 1.377 82 M HN -0.193 nan 8.290 nan 0.000 0.415 83 E N 0.324 120.564 120.200 0.066 0.000 2.110 83 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 83 E C 1.783 178.635 176.600 0.419 0.000 0.988 83 E CA 1.382 58.037 56.400 0.426 0.000 0.804 83 E CB -0.084 29.832 29.700 0.360 0.000 0.745 83 E HN 0.578 nan 8.360 nan 0.000 0.458 84 K N 0.094 120.611 120.400 0.196 0.000 2.097 84 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 84 K C 2.358 179.074 176.600 0.193 0.000 1.050 84 K CA 1.013 57.409 56.287 0.181 0.000 0.938 84 K CB -0.032 32.499 32.500 0.052 0.000 0.718 84 K HN 0.189 nan 8.250 nan 0.000 0.442 85 I N -0.254 120.349 120.570 0.056 0.000 2.252 85 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 85 I C 1.967 178.168 176.117 0.140 0.000 1.102 85 I CA 1.005 62.338 61.300 0.055 0.000 1.385 85 I CB -0.210 37.722 38.000 -0.113 0.000 1.064 85 I HN 0.329 nan 8.210 nan 0.000 0.414 86 W N 0.518 121.863 121.300 0.076 0.000 2.381 86 W HA -0.184 4.476 4.660 -0.001 0.000 0.301 86 W C 2.649 178.945 176.519 -0.371 0.000 1.205 86 W CA 1.420 58.602 57.345 -0.271 0.000 1.285 86 W CB -1.328 28.025 29.460 -0.178 0.000 1.133 86 W HN 0.325 nan 8.180 nan 0.000 0.521 87 H N -1.178 118.097 119.070 0.342 0.000 2.319 87 H HA -0.243 4.313 4.556 -0.001 0.000 0.299 87 H C 2.283 177.807 175.328 0.326 0.000 1.092 87 H CA 2.702 59.051 56.048 0.502 0.000 1.302 87 H CB -0.476 29.616 29.762 0.549 0.000 1.373 87 H HN 0.083 nan 8.280 nan 0.000 0.497 88 H N -0.617 118.578 119.070 0.209 0.000 2.352 88 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 88 H C 2.059 177.290 175.328 -0.161 0.000 1.097 88 H CA 2.338 58.394 56.048 0.013 0.000 1.311 88 H CB -0.409 29.291 29.762 -0.104 0.000 1.377 88 H HN 0.374 nan 8.280 nan 0.000 0.504 89 T N 0.374 114.798 114.554 -0.216 0.000 2.652 89 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 89 T C 1.623 176.108 174.700 -0.358 0.000 1.039 89 T CA 1.701 63.617 62.100 -0.306 0.000 1.153 89 T CB -0.467 68.238 68.868 -0.271 0.000 0.863 89 T HN 0.191 nan 8.240 nan 0.000 0.428 90 F N 0.257 120.045 119.950 -0.270 0.000 2.060 90 F HA 0.068 4.594 4.527 -0.000 0.000 0.295 90 F C 2.239 177.746 175.800 -0.488 0.000 1.120 90 F CA 0.526 58.248 58.000 -0.462 0.000 1.205 90 F CB -1.289 37.282 39.000 -0.715 0.000 0.986 90 F HN 0.180 nan 8.300 nan 0.000 0.470 91 Y N -0.255 119.997 120.300 -0.081 0.000 2.286 91 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 91 Y C 2.036 177.851 175.900 -0.141 0.000 1.124 91 Y CA 1.268 59.293 58.100 -0.124 0.000 1.178 91 Y CB -0.837 37.495 38.460 -0.213 0.000 1.010 91 Y HN 0.042 nan 8.280 nan 0.000 0.536 92 N N -0.979 117.645 118.700 -0.126 0.000 2.428 92 N HA -0.063 4.676 4.740 -0.001 0.000 0.181 92 N C 1.604 176.939 175.510 -0.292 0.000 1.028 92 N CA 0.922 53.831 53.050 -0.236 0.000 0.877 92 N CB 0.001 38.238 38.487 -0.416 0.000 1.064 92 N HN 0.108 nan 8.380 nan 0.000 0.434 93 E N 0.662 120.602 120.200 -0.432 0.000 2.033 93 E HA 0.052 4.402 4.350 -0.001 0.000 0.189 93 E C 1.753 178.276 176.600 -0.127 0.000 0.979 93 E CA 0.783 57.012 56.400 -0.286 0.000 0.802 93 E CB -0.123 29.387 29.700 -0.316 0.000 0.763 93 E HN 0.335 nan 8.360 nan 0.000 0.449 94 L N -0.115 121.036 121.223 -0.120 0.000 2.477 94 L HA 0.179 4.519 4.340 -0.001 0.000 0.220 94 L C 0.346 177.239 176.870 0.038 0.000 1.106 94 L CA -0.040 54.778 54.840 -0.038 0.000 0.851 94 L CB 0.007 41.968 42.059 -0.162 0.000 0.994 94 L HN 0.014 nan 8.230 nan 0.000 0.462 95 R N 0.715 121.203 120.500 -0.021 0.000 3.264 95 R HA -0.133 4.207 4.340 -0.001 0.000 0.251 95 R C -0.723 175.589 176.300 0.019 0.000 0.971 95 R CA 0.590 56.696 56.100 0.009 0.000 0.658 95 R CB -2.015 28.303 30.300 0.030 0.000 1.095 95 R HN 0.346 nan 8.270 nan 0.000 0.443 96 V N -4.070 115.812 119.914 -0.053 0.000 3.141 96 V HA 0.952 5.071 4.120 -0.001 0.000 0.312 96 V C -0.248 175.725 176.094 -0.202 0.000 1.157 96 V CA -0.656 61.617 62.300 -0.045 0.000 1.041 96 V CB 2.449 34.206 31.823 -0.109 0.000 1.071 96 V HN 0.233 nan 8.190 nan 0.000 0.441 97 A N 2.079 124.841 122.820 -0.097 0.000 2.258 97 A HA 0.787 5.107 4.320 -0.001 0.000 0.316 97 A C -1.258 176.171 177.584 -0.257 0.000 1.279 97 A CA -1.662 50.247 52.037 -0.213 0.000 0.876 97 A CB 0.876 19.859 19.000 -0.029 0.000 1.170 97 A HN 0.790 nan 8.150 nan 0.000 0.520 98 P HA -0.238 nan 4.420 nan 0.000 0.219 98 P C 0.890 177.962 177.300 -0.380 0.000 1.146 98 P CA 1.421 64.052 63.100 -0.780 0.000 0.808 98 P CB 0.207 31.030 31.700 -1.462 0.000 0.779 99 E N 0.757 120.829 120.200 -0.213 0.000 2.472 99 E HA -0.149 4.201 4.350 -0.001 0.000 0.200 99 E C 0.995 177.497 176.600 -0.164 0.000 1.046 99 E CA 0.856 57.177 56.400 -0.132 0.000 0.871 99 E CB -0.518 29.154 29.700 -0.048 0.000 0.806 99 E HN 0.415 nan 8.360 nan 0.000 0.533 100 E N -0.003 120.066 120.200 -0.219 0.000 2.498 100 E HA 0.119 4.469 4.350 -0.001 0.000 0.203 100 E C -0.263 175.938 176.600 -0.666 0.000 1.013 100 E CA -0.010 56.161 56.400 -0.381 0.000 0.927 100 E CB 0.383 29.845 29.700 -0.397 0.000 1.012 100 E HN 0.300 nan 8.360 nan 0.000 0.482 101 H N -0.264 118.681 119.070 -0.209 0.000 2.894 101 H HA 0.286 4.841 4.556 -0.000 0.000 0.367 101 H C -2.711 172.439 175.328 -0.296 0.000 1.144 101 H CA -2.189 53.733 56.048 -0.211 0.000 1.180 101 H CB 1.853 31.522 29.762 -0.155 0.000 1.758 101 H HN -0.117 nan 8.280 nan 0.000 0.541 102 P HA 0.085 nan 4.420 nan 0.000 0.271 102 P C -0.572 176.546 177.300 -0.303 0.000 1.218 102 P CA -0.326 62.459 63.100 -0.526 0.000 0.780 102 P CB 0.926 31.934 31.700 -1.153 0.000 0.901 103 V N 4.055 123.866 119.914 -0.173 0.000 2.483 103 V HA 0.270 4.390 4.120 -0.001 0.000 0.297 103 V C -0.349 175.923 176.094 0.297 0.000 1.027 103 V CA -0.705 61.619 62.300 0.039 0.000 0.855 103 V CB 1.854 33.638 31.823 -0.066 0.000 0.995 103 V HN 0.448 nan 8.190 nan 0.000 0.424 104 L N 6.889 128.321 121.223 0.348 0.000 2.272 104 L HA 0.639 4.978 4.340 -0.001 0.000 0.289 104 L C -0.951 176.000 176.870 0.134 0.000 1.032 104 L CA 0.068 55.094 54.840 0.311 0.000 0.810 104 L CB 1.082 43.239 42.059 0.164 0.000 1.205 104 L HN 0.580 nan 8.230 nan 0.000 0.422 105 L N 3.970 125.270 121.223 0.129 0.000 2.330 105 L HA 0.591 4.930 4.340 -0.001 0.000 0.271 105 L C 0.502 177.437 176.870 0.108 0.000 1.013 105 L CA -0.613 54.283 54.840 0.093 0.000 0.816 105 L CB 2.223 44.312 42.059 0.050 0.000 1.287 105 L HN 0.662 nan 8.230 nan 0.000 0.435 106 T N -1.552 113.071 114.554 0.115 0.000 2.940 106 T HA 0.694 5.044 4.350 -0.001 0.000 0.288 106 T C -0.686 174.079 174.700 0.109 0.000 1.033 106 T CA -0.736 61.418 62.100 0.090 0.000 1.033 106 T CB 2.024 70.932 68.868 0.066 0.000 1.079 106 T HN 0.754 nan 8.240 nan 0.000 0.496 107 E N 0.710 120.955 120.200 0.074 0.000 2.429 107 E HA 0.678 5.027 4.350 -0.001 0.000 0.276 107 E C -0.813 175.799 176.600 0.019 0.000 0.953 107 E CA -1.645 54.800 56.400 0.075 0.000 0.787 107 E CB 1.696 31.450 29.700 0.091 0.000 1.307 107 E HN 0.846 nan 8.360 nan 0.000 0.458 108 A N 1.586 124.410 122.820 0.007 0.000 2.313 108 A HA 0.520 4.839 4.320 -0.001 0.000 0.261 108 A C -2.291 175.210 177.584 -0.138 0.000 1.090 108 A CA -1.305 50.686 52.037 -0.076 0.000 0.807 108 A CB -0.291 18.690 19.000 -0.033 0.000 1.055 108 A HN 0.488 nan 8.150 nan 0.000 0.492 109 P HA 0.289 nan 4.420 nan 0.000 0.269 109 P C 0.011 177.217 177.300 -0.156 0.000 1.209 109 P CA 0.138 63.077 63.100 -0.268 0.000 0.776 109 P CB 0.245 31.678 31.700 -0.445 0.000 0.876 110 L N -1.937 119.251 121.223 -0.057 0.000 4.001 110 L HA -0.280 4.060 4.340 -0.001 0.000 0.413 110 L C 0.448 177.340 176.870 0.036 0.000 1.185 110 L CA -0.042 54.801 54.840 0.005 0.000 0.963 110 L CB -2.009 40.066 42.059 0.025 0.000 1.976 110 L HN 0.511 nan 8.230 nan 0.000 0.939 111 N N 1.799 120.522 118.700 0.039 0.000 2.447 111 N HA 0.234 4.973 4.740 -0.001 0.000 0.263 111 N C -2.057 173.516 175.510 0.105 0.000 1.226 111 N CA -0.943 52.157 53.050 0.082 0.000 0.906 111 N CB 0.683 39.227 38.487 0.095 0.000 1.060 111 N HN -0.034 nan 8.380 nan 0.000 0.468 112 P HA -0.058 nan 4.420 nan 0.000 0.265 112 P C 0.664 178.051 177.300 0.145 0.000 1.187 112 P CA -0.183 62.989 63.100 0.120 0.000 0.766 112 P CB 0.592 32.372 31.700 0.133 0.000 0.820 113 K N 3.775 124.244 120.400 0.115 0.000 2.059 113 K HA -0.244 4.075 4.320 -0.001 0.000 0.212 113 K C 1.640 178.372 176.600 0.219 0.000 1.050 113 K CA 2.441 58.821 56.287 0.154 0.000 0.927 113 K CB -0.990 31.500 32.500 -0.016 0.000 0.714 113 K HN 0.467 nan 8.250 nan 0.000 0.447 114 A N 1.649 124.558 122.820 0.148 0.000 1.940 114 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 114 A C 2.012 179.669 177.584 0.121 0.000 1.176 114 A CA 1.806 53.917 52.037 0.122 0.000 0.631 114 A CB -0.625 18.431 19.000 0.093 0.000 0.814 114 A HN 0.597 nan 8.150 nan 0.000 0.446 115 N N -0.626 118.199 118.700 0.210 0.000 2.142 115 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 115 N C 1.928 177.600 175.510 0.270 0.000 1.023 115 N CA 1.240 54.494 53.050 0.340 0.000 0.852 115 N CB -0.203 38.558 38.487 0.457 0.000 0.998 115 N HN 0.517 nan 8.380 nan 0.000 0.424 116 R N 1.344 121.977 120.500 0.221 0.000 2.096 116 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 116 R C 1.843 178.190 176.300 0.078 0.000 1.127 116 R CA 1.040 57.238 56.100 0.163 0.000 0.968 116 R CB -0.226 30.166 30.300 0.153 0.000 0.861 116 R HN 0.400 nan 8.270 nan 0.000 0.440 117 E N 0.681 120.918 120.200 0.061 0.000 2.106 117 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 117 E C 1.903 178.496 176.600 -0.011 0.000 0.984 117 E CA 0.872 57.280 56.400 0.014 0.000 0.806 117 E CB 0.054 29.786 29.700 0.053 0.000 0.750 117 E HN 0.025 nan 8.360 nan 0.000 0.458 118 K N 1.401 121.732 120.400 -0.114 0.000 2.026 118 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 118 K C 1.999 178.491 176.600 -0.180 0.000 1.048 118 K CA 1.283 57.369 56.287 -0.335 0.000 0.929 118 K CB -0.274 31.657 32.500 -0.949 0.000 0.713 118 K HN 0.079 nan 8.250 nan 0.000 0.439 119 M N -0.048 119.566 119.600 0.024 0.000 2.117 119 M HA -0.197 4.282 4.480 -0.001 0.000 0.262 119 M C 1.385 177.711 176.300 0.043 0.000 1.065 119 M CA 2.050 57.488 55.300 0.230 0.000 1.114 119 M CB -0.310 32.497 32.600 0.345 0.000 1.361 119 M HN 0.166 nan 8.290 nan 0.000 0.408 120 T N 0.257 114.835 114.554 0.039 0.000 2.708 120 T HA -0.243 4.107 4.350 -0.001 0.000 0.266 120 T C 1.648 176.367 174.700 0.033 0.000 1.037 120 T CA 1.858 63.986 62.100 0.047 0.000 1.146 120 T CB -0.368 68.590 68.868 0.149 0.000 0.865 120 T HN 0.567 nan 8.240 nan 0.000 0.435 121 Q N 0.352 120.201 119.800 0.082 0.000 2.096 121 Q HA -0.097 4.242 4.340 -0.001 0.000 0.204 121 Q C 2.288 178.289 176.000 0.002 0.000 0.982 121 Q CA 1.410 57.266 55.803 0.088 0.000 0.850 121 Q CB -0.328 28.480 28.738 0.117 0.000 0.901 121 Q HN 0.541 nan 8.270 nan 0.000 0.422 122 I N 0.141 120.721 120.570 0.017 0.000 2.226 122 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 122 I C 2.366 178.498 176.117 0.025 0.000 1.100 122 I CA 0.756 62.088 61.300 0.054 0.000 1.374 122 I CB -0.226 37.926 38.000 0.254 0.000 1.057 122 I HN 0.354 nan 8.210 nan 0.000 0.413 123 M N -0.264 119.298 119.600 -0.064 0.000 2.086 123 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 123 M C 2.348 178.476 176.300 -0.286 0.000 1.067 123 M CA 2.038 57.242 55.300 -0.160 0.000 1.116 123 M CB -1.047 31.276 32.600 -0.461 0.000 1.348 123 M HN 0.138 nan 8.290 nan 0.000 0.407 124 F N 0.481 120.272 119.950 -0.266 0.000 2.187 124 F HA -0.061 4.465 4.527 -0.001 0.000 0.295 124 F C 2.407 178.075 175.800 -0.219 0.000 1.091 124 F CA 1.039 58.816 58.000 -0.371 0.000 1.308 124 F CB -0.517 37.900 39.000 -0.971 0.000 1.030 124 F HN 0.264 nan 8.300 nan 0.000 0.487 125 E N -1.104 119.095 120.200 -0.003 0.000 2.190 125 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 125 E C 1.893 178.477 176.600 -0.026 0.000 0.978 125 E CA 1.341 57.760 56.400 0.032 0.000 0.839 125 E CB -0.118 29.625 29.700 0.072 0.000 0.787 125 E HN 0.255 nan 8.360 nan 0.000 0.473 126 T N 0.169 114.658 114.554 -0.109 0.000 2.983 126 T HA 0.032 4.382 4.350 -0.001 0.000 0.250 126 T C 1.047 175.538 174.700 -0.349 0.000 1.037 126 T CA 0.616 62.551 62.100 -0.276 0.000 1.142 126 T CB -0.013 68.581 68.868 -0.456 0.000 0.876 126 T HN 0.027 nan 8.240 nan 0.000 0.455 127 F N 1.277 121.253 119.950 0.044 0.000 2.721 127 F HA 0.372 4.899 4.527 -0.001 0.000 0.301 127 F C 0.832 176.581 175.800 -0.085 0.000 1.096 127 F CA -0.868 57.130 58.000 -0.002 0.000 1.308 127 F CB -0.914 38.053 39.000 -0.056 0.000 1.086 127 F HN 0.096 nan 8.300 nan 0.000 0.587 128 N N 0.365 119.102 118.700 0.062 0.000 2.721 128 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 128 N C -0.201 175.299 175.510 -0.017 0.000 1.072 128 N CA 0.466 53.541 53.050 0.041 0.000 0.710 128 N CB -1.320 37.194 38.487 0.045 0.000 0.993 128 N HN 0.325 nan 8.380 nan 0.000 0.547 129 T N -1.978 112.500 114.554 -0.127 0.000 2.928 129 T HA 0.140 4.490 4.350 -0.001 0.000 0.305 129 T C -0.860 173.785 174.700 -0.091 0.000 1.035 129 T CA -1.178 60.781 62.100 -0.235 0.000 1.145 129 T CB 1.342 69.940 68.868 -0.449 0.000 0.963 129 T HN -0.022 nan 8.240 nan 0.000 0.545 130 P HA 0.166 nan 4.420 nan 0.000 0.223 130 P C 0.233 177.563 177.300 0.051 0.000 1.151 130 P CA 0.638 63.725 63.100 -0.022 0.000 0.787 130 P CB 0.124 31.753 31.700 -0.118 0.000 0.788 131 A N -0.863 121.919 122.820 -0.063 0.000 2.597 131 A HA 0.735 5.055 4.320 -0.001 0.000 0.292 131 A C -1.075 176.433 177.584 -0.127 0.000 1.057 131 A CA -0.561 51.478 52.037 0.003 0.000 0.674 131 A CB 1.030 19.888 19.000 -0.235 0.000 1.278 131 A HN 0.098 nan 8.150 nan 0.000 0.416 132 M N -0.239 119.461 119.600 0.167 0.000 2.773 132 M HA 0.896 5.375 4.480 -0.001 0.000 0.270 132 M C -1.315 175.328 176.300 0.572 0.000 1.238 132 M CA -0.581 54.860 55.300 0.234 0.000 0.832 132 M CB 1.204 33.662 32.600 -0.238 0.000 1.672 132 M HN 1.402 nan 8.290 nan 0.000 0.480 133 Y N -0.524 119.978 120.300 0.336 0.000 2.604 133 Y HA 0.749 5.299 4.550 -0.001 0.000 0.331 133 Y C -2.272 173.713 175.900 0.142 0.000 1.158 133 Y CA -0.941 57.300 58.100 0.234 0.000 1.056 133 Y CB 1.845 40.436 38.460 0.219 0.000 1.330 133 Y HN 0.974 nan 8.280 nan 0.000 0.457 134 V N 4.362 124.162 119.914 -0.189 0.000 2.577 134 V HA 0.959 5.079 4.120 -0.001 0.000 0.303 134 V C -1.399 174.681 176.094 -0.023 0.000 1.042 134 V CA 0.119 62.404 62.300 -0.027 0.000 0.872 134 V CB 1.032 32.832 31.823 -0.039 0.000 0.998 134 V HN 1.086 nan 8.190 nan 0.000 0.423 135 A N 6.585 129.488 122.820 0.139 0.000 2.380 135 A HA 0.843 5.162 4.320 -0.001 0.000 0.315 135 A C -0.542 177.070 177.584 0.045 0.000 1.101 135 A CA -0.863 51.260 52.037 0.143 0.000 0.771 135 A CB 1.276 20.387 19.000 0.185 0.000 1.287 135 A HN 0.876 nan 8.150 nan 0.000 0.436 136 I N 1.963 122.535 120.570 0.004 0.000 2.556 136 I HA -0.016 4.153 4.170 -0.001 0.000 0.284 136 I C 1.449 177.527 176.117 -0.064 0.000 1.114 136 I CA 0.088 61.365 61.300 -0.038 0.000 1.418 136 I CB 1.011 38.973 38.000 -0.064 0.000 1.394 136 I HN 0.909 nan 8.210 nan 0.000 0.552 137 Q N 4.657 124.427 119.800 -0.050 0.000 2.045 137 Q HA -0.269 4.070 4.340 -0.001 0.000 0.206 137 Q C 2.291 178.247 176.000 -0.074 0.000 0.991 137 Q CA 2.416 58.193 55.803 -0.044 0.000 0.851 137 Q CB -0.208 28.519 28.738 -0.018 0.000 0.911 137 Q HN 0.912 nan 8.270 nan 0.000 0.418 138 A N 0.107 122.873 122.820 -0.090 0.000 1.940 138 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 138 A C 2.337 179.822 177.584 -0.164 0.000 1.176 138 A CA 1.607 53.585 52.037 -0.098 0.000 0.631 138 A CB -0.778 18.169 19.000 -0.088 0.000 0.814 138 A HN 0.244 nan 8.150 nan 0.000 0.446 139 V N 0.080 119.858 119.914 -0.227 0.000 2.343 139 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 139 V C 2.538 178.260 176.094 -0.620 0.000 1.051 139 V CA 1.891 63.928 62.300 -0.439 0.000 1.036 139 V CB -0.754 30.816 31.823 -0.423 0.000 0.654 139 V HN 0.577 nan 8.190 nan 0.000 0.451 140 L N -0.374 120.648 121.223 -0.335 0.000 2.046 140 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 140 L C 2.641 179.447 176.870 -0.106 0.000 1.077 140 L CA 1.587 56.317 54.840 -0.183 0.000 0.747 140 L CB -0.656 41.350 42.059 -0.087 0.000 0.896 140 L HN 0.293 nan 8.230 nan 0.000 0.432 141 S N 0.061 115.704 115.700 -0.095 0.000 2.368 141 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 141 S C 1.855 176.433 174.600 -0.038 0.000 1.030 141 S CA 1.213 59.392 58.200 -0.034 0.000 0.999 141 S CB -0.296 62.890 63.200 -0.023 0.000 0.844 141 S HN 0.229 nan 8.310 nan 0.000 0.459 142 L N 0.800 121.956 121.223 -0.112 0.000 2.017 142 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 142 L C 1.933 178.819 176.870 0.026 0.000 1.073 142 L CA 1.825 56.617 54.840 -0.078 0.000 0.745 142 L CB -0.867 41.097 42.059 -0.159 0.000 0.894 142 L HN 0.248 nan 8.230 nan 0.000 0.432 143 Y N -0.049 120.223 120.300 -0.047 0.000 2.165 143 Y HA -0.166 4.383 4.550 -0.001 0.000 0.286 143 Y C 2.619 178.488 175.900 -0.051 0.000 1.155 143 Y CA 0.761 58.822 58.100 -0.065 0.000 1.164 143 Y CB -1.587 36.809 38.460 -0.107 0.000 0.978 143 Y HN 0.302 nan 8.280 nan 0.000 0.513 144 A N -0.394 122.502 122.820 0.126 0.000 2.070 144 A HA -0.157 4.163 4.320 -0.001 0.000 0.220 144 A C 2.259 179.881 177.584 0.062 0.000 1.159 144 A CA 1.823 53.904 52.037 0.073 0.000 0.656 144 A CB -0.897 18.142 19.000 0.065 0.000 0.800 144 A HN 0.450 nan 8.150 nan 0.000 0.453 145 S N -1.967 113.770 115.700 0.063 0.000 2.575 145 S HA 0.397 4.866 4.470 -0.001 0.000 0.215 145 S C 1.226 175.857 174.600 0.051 0.000 0.966 145 S CA 0.931 59.162 58.200 0.052 0.000 0.911 145 S CB -0.365 62.863 63.200 0.045 0.000 0.780 145 S HN 1.914 nan 8.310 nan 0.000 0.514 146 G N 1.114 109.949 108.800 0.058 0.000 2.149 146 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.235 146 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.235 146 G C -0.073 174.858 174.900 0.053 0.000 1.018 146 G CA -0.068 45.058 45.100 0.044 0.000 0.728 146 G HN 0.641 nan 8.290 nan 0.000 0.508 147 R N -1.311 119.240 120.500 0.086 0.000 2.854 147 R HA 0.722 5.061 4.340 -0.001 0.000 0.271 147 R C 1.065 177.453 176.300 0.147 0.000 0.994 147 R CA -0.203 55.948 56.100 0.085 0.000 0.945 147 R CB 1.366 31.704 30.300 0.063 0.000 1.194 147 R HN 0.285 nan 8.270 nan 0.000 0.476 148 T N -3.583 111.036 114.554 0.110 0.000 3.004 148 T HA 0.169 4.518 4.350 -0.001 0.000 0.266 148 T C 0.343 175.079 174.700 0.060 0.000 0.986 148 T CA -0.009 62.179 62.100 0.147 0.000 0.902 148 T CB 0.587 69.518 68.868 0.105 0.000 1.118 148 T HN 0.386 nan 8.240 nan 0.000 0.522 149 T N 1.094 115.674 114.554 0.044 0.000 2.881 149 T HA 0.735 5.084 4.350 -0.001 0.000 0.290 149 T C -0.207 174.538 174.700 0.076 0.000 1.000 149 T CA -0.113 62.024 62.100 0.062 0.000 0.978 149 T CB 1.637 70.538 68.868 0.056 0.000 0.997 149 T HN 0.750 nan 8.240 nan 0.000 0.443 150 G N 1.579 110.427 108.800 0.080 0.000 2.337 150 G HA2 0.393 4.352 3.960 -0.001 0.000 0.298 150 G HA3 0.393 4.352 3.960 -0.001 0.000 0.298 150 G C -2.125 172.789 174.900 0.023 0.000 1.335 150 G CA -0.880 44.252 45.100 0.053 0.000 0.875 150 G HN 0.845 nan 8.290 nan 0.000 0.579 151 I N 0.464 121.038 120.570 0.007 0.000 2.406 151 I HA 0.684 4.853 4.170 -0.001 0.000 0.290 151 I C -0.584 175.531 176.117 -0.004 0.000 0.999 151 I CA -1.097 60.194 61.300 -0.015 0.000 1.124 151 I CB 1.634 39.608 38.000 -0.043 0.000 1.289 151 I HN 0.356 nan 8.210 nan 0.000 0.441 152 V N 7.878 127.785 119.914 -0.012 0.000 2.435 152 V HA 0.323 4.443 4.120 -0.001 0.000 0.290 152 V C -0.367 175.732 176.094 0.009 0.000 1.030 152 V CA -0.695 61.603 62.300 -0.004 0.000 0.881 152 V CB 1.603 33.412 31.823 -0.024 0.000 0.983 152 V HN 0.541 nan 8.190 nan 0.000 0.445 153 L N 4.703 125.939 121.223 0.021 0.000 2.277 153 L HA 0.590 4.929 4.340 -0.001 0.000 0.284 153 L C -0.504 176.383 176.870 0.028 0.000 1.028 153 L CA 0.215 55.071 54.840 0.026 0.000 0.835 153 L CB 0.950 43.027 42.059 0.030 0.000 1.215 153 L HN 0.640 nan 8.230 nan 0.000 0.425 154 D N 3.013 123.438 120.400 0.041 0.000 2.349 154 D HA 0.339 4.978 4.640 -0.001 0.000 0.232 154 D C -1.275 175.053 176.300 0.047 0.000 1.071 154 D CA 0.112 54.138 54.000 0.044 0.000 0.832 154 D CB 1.571 42.404 40.800 0.054 0.000 1.086 154 D HN 0.471 nan 8.370 nan 0.000 0.504 155 S N 2.438 118.152 115.700 0.024 0.000 2.659 155 S HA 0.727 5.197 4.470 -0.001 0.000 0.312 155 S C 0.170 174.775 174.600 0.008 0.000 1.114 155 S CA -0.470 57.737 58.200 0.012 0.000 1.063 155 S CB 0.969 64.171 63.200 0.004 0.000 0.996 155 S HN 0.535 nan 8.310 nan 0.000 0.478 156 G N 2.725 111.532 108.800 0.012 0.000 3.310 156 G HA2 0.256 4.216 3.960 -0.001 0.000 0.176 156 G HA3 0.256 4.216 3.960 -0.001 0.000 0.176 156 G C 0.135 175.031 174.900 -0.007 0.000 1.307 156 G CA -0.000 45.099 45.100 -0.002 0.000 0.935 156 G HN 0.624 nan 8.290 nan 0.000 0.628 157 D N -1.706 118.688 120.400 -0.010 0.000 2.324 157 D HA 0.162 4.801 4.640 -0.001 0.000 0.212 157 D C 2.090 178.382 176.300 -0.013 0.000 0.984 157 D CA 1.237 55.227 54.000 -0.017 0.000 0.885 157 D CB 0.186 40.969 40.800 -0.028 0.000 0.996 157 D HN 0.372 nan 8.370 nan 0.000 0.505 158 G N -0.449 108.350 108.800 -0.001 0.000 2.848 158 G HA2 0.352 4.311 3.960 -0.001 0.000 0.213 158 G HA3 0.352 4.311 3.960 -0.001 0.000 0.213 158 G C -0.107 174.873 174.900 0.133 0.000 1.101 158 G CA 0.179 45.293 45.100 0.024 0.000 0.778 158 G HN 0.197 nan 8.290 nan 0.000 0.536 159 V N -0.311 119.645 119.914 0.071 0.000 3.204 159 V HA 0.734 4.854 4.120 -0.001 0.000 0.298 159 V C -1.589 174.478 176.094 -0.045 0.000 1.328 159 V CA -0.550 61.755 62.300 0.010 0.000 1.035 159 V CB 2.289 34.133 31.823 0.035 0.000 1.095 159 V HN 0.072 nan 8.190 nan 0.000 0.442 160 S N 2.081 117.679 115.700 -0.170 0.000 2.526 160 S HA 0.837 5.306 4.470 -0.001 0.000 0.293 160 S C -1.498 172.927 174.600 -0.291 0.000 1.092 160 S CA -0.431 57.690 58.200 -0.132 0.000 0.980 160 S CB 1.564 64.699 63.200 -0.108 0.000 1.048 160 S HN 0.877 nan 8.310 nan 0.000 0.483 161 H N 0.267 119.319 119.070 -0.029 0.000 2.851 161 H HA 0.565 5.120 4.556 -0.001 0.000 0.372 161 H C -0.571 174.735 175.328 -0.036 0.000 1.158 161 H CA -0.687 55.341 56.048 -0.033 0.000 1.159 161 H CB 1.761 31.507 29.762 -0.027 0.000 1.757 161 H HN 0.583 nan 8.280 nan 0.000 0.546 162 T N 0.261 114.869 114.554 0.090 0.000 2.791 162 T HA 0.555 4.904 4.350 -0.001 0.000 0.288 162 T C -0.820 173.890 174.700 0.016 0.000 0.999 162 T CA -0.814 61.302 62.100 0.028 0.000 0.952 162 T CB 0.443 69.307 68.868 -0.008 0.000 0.938 162 T HN 0.248 nan 8.240 nan 0.000 0.444 163 V N 5.217 125.128 119.914 -0.005 0.000 2.349 163 V HA 0.402 4.522 4.120 -0.001 0.000 0.284 163 V C -2.598 173.467 176.094 -0.048 0.000 1.014 163 V CA -2.140 60.139 62.300 -0.035 0.000 0.826 163 V CB 1.317 33.111 31.823 -0.049 0.000 1.009 163 V HN 0.711 nan 8.190 nan 0.000 0.431 164 P HA 0.464 nan 4.420 nan 0.000 0.281 164 P C -0.701 176.588 177.300 -0.019 0.000 1.252 164 P CA 0.041 63.108 63.100 -0.055 0.000 0.778 164 P CB 0.743 32.386 31.700 -0.097 0.000 0.895 165 I N 3.635 124.220 120.570 0.025 0.000 2.498 165 I HA 0.382 4.552 4.170 -0.001 0.000 0.290 165 I C -1.022 175.201 176.117 0.177 0.000 1.032 165 I CA -0.855 60.484 61.300 0.065 0.000 1.073 165 I CB 1.851 39.844 38.000 -0.011 0.000 1.251 165 I HN 0.276 nan 8.210 nan 0.000 0.426 166 Y N 5.600 125.941 120.300 0.070 0.000 2.329 166 Y HA 0.322 4.872 4.550 -0.001 0.000 0.328 166 Y C 0.155 176.157 175.900 0.169 0.000 0.992 166 Y CA -0.776 57.378 58.100 0.090 0.000 1.151 166 Y CB 0.932 39.432 38.460 0.067 0.000 1.150 166 Y HN 0.646 nan 8.280 nan 0.000 0.450 167 E N 3.962 124.007 120.200 -0.259 0.000 2.791 167 E HA -0.239 4.111 4.350 -0.001 0.000 0.271 167 E C 1.062 177.751 176.600 0.148 0.000 1.044 167 E CA 1.390 57.712 56.400 -0.130 0.000 0.814 167 E CB -1.521 28.046 29.700 -0.221 0.000 1.400 167 E HN 1.328 nan 8.360 nan 0.000 0.423 168 G N -1.331 107.537 108.800 0.113 0.000 2.194 168 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.236 168 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.236 168 G C -0.174 174.639 174.900 -0.144 0.000 0.987 168 G CA 0.277 45.400 45.100 0.038 0.000 0.635 168 G HN 0.198 nan 8.290 nan 0.000 0.520 169 Y N 1.392 121.726 120.300 0.057 0.000 2.331 169 Y HA 0.725 5.275 4.550 -0.001 0.000 0.338 169 Y C 0.726 176.652 175.900 0.043 0.000 0.992 169 Y CA -0.609 57.527 58.100 0.060 0.000 1.121 169 Y CB 1.601 40.109 38.460 0.081 0.000 1.184 169 Y HN 0.453 nan 8.280 nan 0.000 0.469 170 A N 4.000 126.892 122.820 0.121 0.000 2.386 170 A HA 0.562 4.882 4.320 -0.001 0.000 0.248 170 A C -0.544 177.075 177.584 0.059 0.000 1.082 170 A CA -0.525 51.541 52.037 0.048 0.000 0.789 170 A CB 0.138 19.132 19.000 -0.010 0.000 1.025 170 A HN 0.837 nan 8.150 nan 0.000 0.490 171 L N 3.248 124.454 121.223 -0.029 0.000 2.321 171 L HA 0.248 4.588 4.340 -0.001 0.000 0.272 171 L C -1.834 174.883 176.870 -0.256 0.000 1.050 171 L CA -1.606 53.152 54.840 -0.136 0.000 0.893 171 L CB 1.330 43.241 42.059 -0.248 0.000 1.272 171 L HN 0.527 nan 8.230 nan 0.000 0.435 172 P HA -0.251 nan 4.420 nan 0.000 0.216 172 P C 1.493 178.746 177.300 -0.080 0.000 1.157 172 P CA 1.585 64.655 63.100 -0.049 0.000 0.880 172 P CB -0.069 31.657 31.700 0.044 0.000 0.791 173 H N -1.370 117.701 119.070 0.001 0.000 2.489 173 H HA 0.132 4.688 4.556 -0.001 0.000 0.293 173 H C 1.308 176.625 175.328 -0.017 0.000 1.066 173 H CA 1.491 57.534 56.048 -0.009 0.000 1.305 173 H CB -0.723 29.030 29.762 -0.015 0.000 1.386 173 H HN 0.091 nan 8.280 nan 0.000 0.551 174 A N 1.268 123.801 122.820 -0.479 0.000 2.348 174 A HA 0.298 4.618 4.320 -0.001 0.000 0.224 174 A C 1.032 178.522 177.584 -0.155 0.000 1.227 174 A CA -0.508 51.370 52.037 -0.264 0.000 0.885 174 A CB -0.026 18.776 19.000 -0.331 0.000 0.933 174 A HN 0.212 nan 8.150 nan 0.000 0.506 175 I N 1.187 121.682 120.570 -0.125 0.000 2.529 175 I HA 0.199 4.369 4.170 -0.001 0.000 0.284 175 I C -0.414 175.700 176.117 -0.005 0.000 1.082 175 I CA 0.274 61.544 61.300 -0.050 0.000 1.406 175 I CB 0.966 38.947 38.000 -0.031 0.000 1.405 175 I HN 0.139 nan 8.210 nan 0.000 0.548 176 L N 6.622 127.856 121.223 0.018 0.000 2.354 176 L HA 0.595 4.934 4.340 -0.001 0.000 0.269 176 L C -0.228 176.653 176.870 0.019 0.000 1.005 176 L CA -0.773 54.070 54.840 0.006 0.000 0.819 176 L CB 2.126 44.166 42.059 -0.032 0.000 1.311 176 L HN 0.566 nan 8.230 nan 0.000 0.423 177 R N 2.543 123.009 120.500 -0.056 0.000 2.562 177 R HA 0.675 5.014 4.340 -0.001 0.000 0.298 177 R C -1.884 174.274 176.300 -0.237 0.000 0.961 177 R CA -0.707 55.244 56.100 -0.248 0.000 0.881 177 R CB 1.814 32.002 30.300 -0.186 0.000 1.159 177 R HN 0.463 nan 8.270 nan 0.000 0.450 178 L N 3.976 125.019 121.223 -0.300 0.000 2.372 178 L HA 0.370 4.710 4.340 -0.001 0.000 0.273 178 L C -1.233 175.500 176.870 -0.228 0.000 0.989 178 L CA -0.305 54.407 54.840 -0.214 0.000 0.841 178 L CB 1.826 43.785 42.059 -0.167 0.000 1.225 178 L HN 0.641 nan 8.230 nan 0.000 0.414 179 D N 6.161 126.426 120.400 -0.225 0.000 2.688 179 D HA 0.238 4.878 4.640 -0.001 0.000 0.228 179 D C -0.667 175.555 176.300 -0.131 0.000 1.116 179 D CA 0.716 54.574 54.000 -0.236 0.000 1.023 179 D CB -0.048 40.528 40.800 -0.373 0.000 1.100 179 D HN 0.381 nan 8.370 nan 0.000 0.487 180 L N 0.578 121.738 121.223 -0.105 0.000 2.541 180 L HA 0.617 4.956 4.340 -0.001 0.000 0.266 180 L C -1.270 175.564 176.870 -0.060 0.000 0.966 180 L CA -0.252 54.541 54.840 -0.078 0.000 0.871 180 L CB 1.056 43.056 42.059 -0.099 0.000 1.232 180 L HN 0.191 nan 8.230 nan 0.000 0.408 181 A N 2.843 125.647 122.820 -0.027 0.000 3.065 181 A HA 0.699 5.019 4.320 -0.001 0.000 0.293 181 A C 0.896 178.489 177.584 0.014 0.000 1.213 181 A CA 0.162 52.194 52.037 -0.007 0.000 0.667 181 A CB 0.125 19.124 19.000 -0.001 0.000 1.412 181 A HN 0.736 nan 8.150 nan 0.000 0.601 182 G N -0.210 108.604 108.800 0.022 0.000 2.513 182 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 182 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 182 G C 1.478 176.389 174.900 0.018 0.000 1.160 182 G CA 1.612 46.730 45.100 0.030 0.000 0.767 182 G HN 0.530 nan 8.290 nan 0.000 0.571 183 R N 1.057 121.554 120.500 -0.004 0.000 2.081 183 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 183 R C 2.186 178.485 176.300 -0.001 0.000 1.131 183 R CA 1.552 57.642 56.100 -0.017 0.000 0.960 183 R CB -0.869 29.402 30.300 -0.049 0.000 0.856 183 R HN 0.404 nan 8.270 nan 0.000 0.436 184 D N 0.329 120.732 120.400 0.004 0.000 2.144 184 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 184 D C 2.008 178.335 176.300 0.045 0.000 0.984 184 D CA 1.010 55.016 54.000 0.010 0.000 0.834 184 D CB 0.013 40.803 40.800 -0.016 0.000 0.955 184 D HN 0.255 nan 8.370 nan 0.000 0.465 185 L N 0.760 122.015 121.223 0.054 0.000 2.093 185 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 185 L C 2.623 179.547 176.870 0.091 0.000 1.085 185 L CA 0.932 55.833 54.840 0.101 0.000 0.755 185 L CB -0.673 41.452 42.059 0.110 0.000 0.904 185 L HN -0.016 nan 8.230 nan 0.000 0.435 186 T N -0.719 113.863 114.554 0.046 0.000 2.708 186 T HA -0.175 4.174 4.350 -0.001 0.000 0.266 186 T C 1.445 176.147 174.700 0.003 0.000 1.037 186 T CA 1.584 63.686 62.100 0.002 0.000 1.146 186 T CB -0.237 68.622 68.868 -0.015 0.000 0.865 186 T HN 0.296 nan 8.240 nan 0.000 0.435 187 D N 0.029 120.448 120.400 0.032 0.000 2.144 187 D HA -0.074 4.566 4.640 -0.001 0.000 0.199 187 D C 1.673 178.028 176.300 0.092 0.000 0.984 187 D CA 0.801 54.828 54.000 0.046 0.000 0.834 187 D CB -0.376 40.450 40.800 0.043 0.000 0.955 187 D HN 0.390 nan 8.370 nan 0.000 0.465 188 Y N 1.074 121.354 120.300 -0.034 0.000 2.242 188 Y HA -0.105 4.445 4.550 -0.001 0.000 0.291 188 Y C 2.018 177.884 175.900 -0.058 0.000 1.137 188 Y CA 0.689 58.766 58.100 -0.039 0.000 1.181 188 Y CB -0.451 37.979 38.460 -0.049 0.000 0.989 188 Y HN -0.071 nan 8.280 nan 0.000 0.527 189 L N -0.024 121.114 121.223 -0.142 0.000 2.093 189 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 189 L C 2.181 178.923 176.870 -0.212 0.000 1.085 189 L CA 1.770 56.453 54.840 -0.263 0.000 0.755 189 L CB -0.697 41.240 42.059 -0.204 0.000 0.904 189 L HN 0.277 nan 8.230 nan 0.000 0.435 190 M N -0.766 118.761 119.600 -0.121 0.000 2.108 190 M HA -0.255 4.225 4.480 -0.001 0.000 0.261 190 M C 2.317 178.629 176.300 0.021 0.000 1.066 190 M CA 1.980 57.259 55.300 -0.035 0.000 1.107 190 M CB -0.416 32.200 32.600 0.027 0.000 1.356 190 M HN 0.206 nan 8.290 nan 0.000 0.406 191 K N 1.414 121.804 120.400 -0.016 0.000 2.002 191 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 191 K C 1.800 178.368 176.600 -0.054 0.000 1.048 191 K CA 1.706 57.992 56.287 -0.001 0.000 0.930 191 K CB -0.303 32.225 32.500 0.048 0.000 0.714 191 K HN 0.507 nan 8.250 nan 0.000 0.438 192 I N -1.418 119.031 120.570 -0.203 0.000 2.546 192 I HA -0.153 4.016 4.170 -0.001 0.000 0.255 192 I C 1.858 177.922 176.117 -0.089 0.000 1.163 192 I CA 1.005 62.180 61.300 -0.208 0.000 1.457 192 I CB -0.296 37.449 38.000 -0.425 0.000 1.092 192 I HN 0.082 nan 8.210 nan 0.000 0.434 193 L N 0.993 122.196 121.223 -0.034 0.000 2.156 193 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 193 L C 2.618 179.649 176.870 0.267 0.000 1.095 193 L CA 1.416 56.343 54.840 0.146 0.000 0.770 193 L CB -0.626 41.509 42.059 0.125 0.000 0.914 193 L HN 0.297 nan 8.230 nan 0.000 0.439 194 T N -0.916 113.753 114.554 0.191 0.000 2.812 194 T HA -0.152 4.197 4.350 -0.001 0.000 0.264 194 T C 1.659 176.391 174.700 0.054 0.000 1.042 194 T CA 1.045 63.233 62.100 0.146 0.000 1.140 194 T CB -0.062 68.871 68.868 0.109 0.000 0.870 194 T HN 0.356 nan 8.240 nan 0.000 0.445 195 E N 0.595 120.809 120.200 0.024 0.000 2.268 195 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 195 E C 2.306 178.887 176.600 -0.032 0.000 0.995 195 E CA 0.521 56.917 56.400 -0.006 0.000 0.836 195 E CB -0.027 29.667 29.700 -0.010 0.000 0.763 195 E HN 0.119 nan 8.360 nan 0.000 0.491 196 R N -0.115 120.365 120.500 -0.034 0.000 2.148 196 R HA -0.071 4.269 4.340 -0.001 0.000 0.223 196 R C 1.279 177.459 176.300 -0.201 0.000 1.088 196 R CA 1.726 57.770 56.100 -0.093 0.000 0.985 196 R CB 0.002 30.273 30.300 -0.049 0.000 0.880 196 R HN 0.219 nan 8.270 nan 0.000 0.451 197 G N -3.317 105.370 108.800 -0.188 0.000 2.485 197 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.181 197 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.181 197 G C -0.297 174.457 174.900 -0.243 0.000 0.999 197 G CA -0.120 44.835 45.100 -0.241 0.000 0.721 197 G HN 0.164 nan 8.290 nan 0.000 0.486 198 Y N 0.880 121.179 120.300 -0.001 0.000 2.421 198 Y HA 0.757 5.307 4.550 -0.001 0.000 0.366 198 Y C 1.131 176.956 175.900 -0.124 0.000 1.360 198 Y CA -0.373 57.688 58.100 -0.063 0.000 1.663 198 Y CB 0.841 39.324 38.460 0.038 0.000 1.677 198 Y HN 0.153 nan 8.280 nan 0.000 0.584 199 S N 0.254 115.875 115.700 -0.133 0.000 2.511 199 S HA 0.474 4.944 4.470 -0.001 0.000 0.233 199 S C -1.938 172.431 174.600 -0.386 0.000 1.104 199 S CA -0.489 57.612 58.200 -0.165 0.000 1.129 199 S CB -0.830 62.297 63.200 -0.122 0.000 1.159 199 S HN 0.389 nan 8.310 nan 0.000 0.451 200 F N 3.165 123.135 119.950 0.034 0.000 2.430 200 F HA 0.399 4.925 4.527 -0.001 0.000 0.362 200 F C 1.397 177.199 175.800 0.003 0.000 1.103 200 F CA -0.481 57.522 58.000 0.006 0.000 1.045 200 F CB 2.081 41.069 39.000 -0.018 0.000 1.276 200 F HN 0.616 nan 8.300 nan 0.000 0.444 201 T N -3.344 111.284 114.554 0.124 0.000 3.051 201 T HA 0.092 4.441 4.350 -0.001 0.000 0.254 201 T C 0.776 175.513 174.700 0.062 0.000 0.916 201 T CA 0.379 62.528 62.100 0.080 0.000 0.894 201 T CB -0.082 68.812 68.868 0.044 0.000 1.251 201 T HN 0.414 nan 8.240 nan 0.000 0.517 202 T N 1.316 115.905 114.554 0.059 0.000 2.816 202 T HA 0.371 4.721 4.350 -0.001 0.000 0.282 202 T C 1.758 176.489 174.700 0.052 0.000 0.993 202 T CA 0.414 62.541 62.100 0.045 0.000 0.994 202 T CB 1.138 70.026 68.868 0.033 0.000 1.025 202 T HN 0.300 nan 8.240 nan 0.000 0.529 203 T N -1.350 113.228 114.554 0.039 0.000 2.833 203 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 203 T C 1.555 176.281 174.700 0.044 0.000 1.054 203 T CA 1.329 63.452 62.100 0.038 0.000 1.135 203 T CB -0.635 68.253 68.868 0.034 0.000 0.869 203 T HN 0.761 nan 8.240 nan 0.000 0.466 204 E N 1.227 121.453 120.200 0.045 0.000 2.072 204 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 204 E C 2.384 179.029 176.600 0.076 0.000 0.985 204 E CA 1.251 57.681 56.400 0.050 0.000 0.801 204 E CB -0.108 29.617 29.700 0.042 0.000 0.750 204 E HN 0.692 nan 8.360 nan 0.000 0.452 205 E N 0.470 120.731 120.200 0.102 0.000 2.208 205 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 205 E C 2.059 178.741 176.600 0.136 0.000 0.988 205 E CA 0.336 56.849 56.400 0.188 0.000 0.828 205 E CB 0.007 29.858 29.700 0.252 0.000 0.763 205 E HN 0.078 nan 8.360 nan 0.000 0.478 206 R N 1.093 121.639 120.500 0.076 0.000 2.096 206 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 206 R C 1.738 178.038 176.300 -0.001 0.000 1.127 206 R CA 1.203 57.319 56.100 0.026 0.000 0.968 206 R CB 0.153 30.467 30.300 0.023 0.000 0.861 206 R HN 0.022 nan 8.270 nan 0.000 0.440 207 E N 0.639 120.851 120.200 0.021 0.000 2.106 207 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 207 E C 2.032 178.634 176.600 0.004 0.000 0.984 207 E CA 1.075 57.484 56.400 0.014 0.000 0.806 207 E CB -0.116 29.603 29.700 0.032 0.000 0.750 207 E HN 0.489 nan 8.360 nan 0.000 0.458 208 I N 0.465 121.048 120.570 0.020 0.000 2.202 208 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 208 I C 2.359 178.377 176.117 -0.164 0.000 1.091 208 I CA 0.715 62.023 61.300 0.014 0.000 1.368 208 I CB -0.276 37.795 38.000 0.119 0.000 1.058 208 I HN -0.080 nan 8.210 nan 0.000 0.410 209 V N 0.869 120.635 119.914 -0.246 0.000 2.490 209 V HA -0.261 3.858 4.120 -0.001 0.000 0.250 209 V C 2.607 178.548 176.094 -0.255 0.000 1.061 209 V CA 1.710 63.770 62.300 -0.398 0.000 1.064 209 V CB -0.845 30.739 31.823 -0.397 0.000 0.670 209 V HN 0.407 nan 8.190 nan 0.000 0.461 210 R N 0.125 120.539 120.500 -0.144 0.000 2.096 210 R HA -0.232 4.108 4.340 -0.001 0.000 0.235 210 R C 2.088 178.328 176.300 -0.101 0.000 1.127 210 R CA 2.211 58.254 56.100 -0.094 0.000 0.968 210 R CB -0.326 29.944 30.300 -0.050 0.000 0.861 210 R HN 0.612 nan 8.270 nan 0.000 0.440 211 D N -0.009 120.332 120.400 -0.098 0.000 2.117 211 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 211 D C 1.903 178.117 176.300 -0.143 0.000 0.982 211 D CA 1.256 55.221 54.000 -0.058 0.000 0.828 211 D CB 0.027 40.854 40.800 0.045 0.000 0.967 211 D HN 0.254 nan 8.370 nan 0.000 0.464 212 I N 0.356 120.700 120.570 -0.377 0.000 2.163 212 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 212 I C 2.512 178.485 176.117 -0.240 0.000 1.085 212 I CA 1.130 62.105 61.300 -0.541 0.000 1.347 212 I CB -0.387 37.144 38.000 -0.781 0.000 1.044 212 I HN 0.082 nan 8.210 nan 0.000 0.408 213 K N 1.372 121.664 120.400 -0.181 0.000 2.032 213 K HA -0.237 4.083 4.320 -0.001 0.000 0.209 213 K C 1.903 178.497 176.600 -0.010 0.000 1.048 213 K CA 1.924 58.181 56.287 -0.049 0.000 0.927 213 K CB -0.080 32.407 32.500 -0.021 0.000 0.712 213 K HN 0.375 nan 8.250 nan 0.000 0.441 214 E N -0.197 119.963 120.200 -0.067 0.000 2.204 214 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 214 E C 1.857 178.432 176.600 -0.042 0.000 0.989 214 E CA 0.701 57.045 56.400 -0.093 0.000 0.824 214 E CB 0.235 29.881 29.700 -0.089 0.000 0.756 214 E HN 0.197 nan 8.360 nan 0.000 0.477 215 K N 0.016 120.412 120.400 -0.007 0.000 2.244 215 K HA 0.120 4.440 4.320 -0.001 0.000 0.200 215 K C 1.796 178.436 176.600 0.067 0.000 1.052 215 K CA 0.572 56.882 56.287 0.039 0.000 0.980 215 K CB 0.470 33.023 32.500 0.090 0.000 0.838 215 K HN 0.153 nan 8.250 nan 0.000 0.481 216 L N -0.118 121.143 121.223 0.063 0.000 2.817 216 L HA 0.215 4.555 4.340 -0.001 0.000 0.248 216 L C 0.484 177.468 176.870 0.190 0.000 1.133 216 L CA -0.351 54.554 54.840 0.109 0.000 0.935 216 L CB 0.649 42.751 42.059 0.072 0.000 1.266 216 L HN -0.094 nan 8.230 nan 0.000 0.535 217 C N 0.682 120.100 119.300 0.197 0.000 2.520 217 C HA 0.465 4.925 4.460 -0.001 0.000 0.376 217 C C -0.016 175.244 174.990 0.449 0.000 1.268 217 C CA -0.347 58.831 59.018 0.266 0.000 2.414 217 C CB 0.046 27.962 27.740 0.294 0.000 2.521 217 C HN 0.428 nan 8.230 nan 0.000 0.618 218 Y N -1.610 118.822 120.300 0.220 0.000 2.656 218 Y HA 0.658 5.207 4.550 -0.001 0.000 0.334 218 Y C -1.320 174.664 175.900 0.141 0.000 1.179 218 Y CA -1.298 56.929 58.100 0.212 0.000 1.050 218 Y CB 0.373 38.928 38.460 0.157 0.000 1.308 218 Y HN 0.280 nan 8.280 nan 0.000 0.456 219 V N 2.958 123.011 119.914 0.232 0.000 2.383 219 V HA 0.720 4.839 4.120 -0.001 0.000 0.275 219 V C 0.472 176.642 176.094 0.127 0.000 1.036 219 V CA -0.234 62.118 62.300 0.086 0.000 0.889 219 V CB 0.686 32.592 31.823 0.138 0.000 0.985 219 V HN 1.022 nan 8.190 nan 0.000 0.459 220 A N 4.198 127.005 122.820 -0.022 0.000 2.388 220 A HA 0.449 4.769 4.320 -0.001 0.000 0.257 220 A C 0.850 178.383 177.584 -0.085 0.000 1.095 220 A CA -0.270 51.731 52.037 -0.060 0.000 0.791 220 A CB 0.410 19.202 19.000 -0.346 0.000 1.029 220 A HN 0.857 nan 8.150 nan 0.000 0.489 221 L N 0.621 121.801 121.223 -0.071 0.000 2.109 221 L HA 0.100 4.439 4.340 -0.001 0.000 0.207 221 L C 0.309 177.109 176.870 -0.117 0.000 1.086 221 L CA 1.974 56.756 54.840 -0.096 0.000 0.760 221 L CB -0.064 41.957 42.059 -0.064 0.000 0.910 221 L HN 0.744 nan 8.230 nan 0.000 0.437 222 D N -1.623 118.710 120.400 -0.110 0.000 2.421 222 D HA 0.035 4.674 4.640 -0.001 0.000 0.254 222 D C 0.718 176.962 176.300 -0.093 0.000 1.238 222 D CA -0.523 53.426 54.000 -0.084 0.000 0.919 222 D CB 0.567 41.317 40.800 -0.083 0.000 1.152 222 D HN 0.052 nan 8.370 nan 0.000 0.552 223 F N 3.633 123.489 119.950 -0.156 0.000 2.065 223 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 223 F C 1.976 177.735 175.800 -0.067 0.000 1.112 223 F CA 2.159 60.092 58.000 -0.112 0.000 1.212 223 F CB 0.103 39.106 39.000 0.005 0.000 0.975 223 F HN 0.537 nan 8.300 nan 0.000 0.476 224 E N -0.483 119.670 120.200 -0.078 0.000 2.051 224 E HA -0.330 4.020 4.350 -0.001 0.000 0.192 224 E C 2.234 178.718 176.600 -0.192 0.000 0.991 224 E CA 1.359 57.666 56.400 -0.154 0.000 0.799 224 E CB -0.314 29.390 29.700 0.006 0.000 0.748 224 E HN 0.467 nan 8.360 nan 0.000 0.449 225 Q N 0.942 120.649 119.800 -0.155 0.000 2.124 225 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 225 Q C 1.781 177.655 176.000 -0.211 0.000 0.977 225 Q CA 1.984 57.700 55.803 -0.145 0.000 0.850 225 Q CB -0.172 28.498 28.738 -0.113 0.000 0.901 225 Q HN 0.199 nan 8.270 nan 0.000 0.429 226 E N -0.989 118.995 120.200 -0.360 0.000 2.072 226 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 226 E C 1.678 178.062 176.600 -0.360 0.000 0.985 226 E CA 1.313 57.381 56.400 -0.553 0.000 0.801 226 E CB -0.082 28.899 29.700 -1.199 0.000 0.750 226 E HN 0.347 nan 8.360 nan 0.000 0.452 227 M N -0.315 119.097 119.600 -0.313 0.000 2.159 227 M HA -0.061 4.419 4.480 -0.001 0.000 0.263 227 M C 2.235 178.507 176.300 -0.047 0.000 1.063 227 M CA 1.499 56.754 55.300 -0.074 0.000 1.110 227 M CB -1.020 31.409 32.600 -0.286 0.000 1.374 227 M HN 0.219 nan 8.290 nan 0.000 0.411 228 A N -0.374 122.393 122.820 -0.089 0.000 1.930 228 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 228 A C 2.294 179.860 177.584 -0.029 0.000 1.175 228 A CA 2.056 54.063 52.037 -0.050 0.000 0.627 228 A CB -0.994 17.973 19.000 -0.056 0.000 0.815 228 A HN 0.456 nan 8.150 nan 0.000 0.443 229 T N 0.257 114.787 114.554 -0.040 0.000 2.777 229 T HA 0.003 4.353 4.350 -0.001 0.000 0.266 229 T C 2.192 176.906 174.700 0.024 0.000 1.040 229 T CA 1.481 63.571 62.100 -0.016 0.000 1.141 229 T CB -0.373 68.475 68.868 -0.033 0.000 0.868 229 T HN 0.571 nan 8.240 nan 0.000 0.444 230 A N 1.157 124.015 122.820 0.063 0.000 1.969 230 A HA 0.267 4.587 4.320 -0.001 0.000 0.218 230 A C 2.496 180.110 177.584 0.049 0.000 1.169 230 A CA 1.555 53.651 52.037 0.098 0.000 0.635 230 A CB -0.759 18.356 19.000 0.190 0.000 0.810 230 A HN 0.495 nan 8.150 nan 0.000 0.445 231 A N -0.144 122.693 122.820 0.028 0.000 2.119 231 A HA 0.114 4.433 4.320 -0.001 0.000 0.216 231 A C 2.080 179.669 177.584 0.009 0.000 1.152 231 A CA 1.650 53.694 52.037 0.012 0.000 0.708 231 A CB -0.396 18.606 19.000 0.004 0.000 0.805 231 A HN 0.927 nan 8.150 nan 0.000 0.460 232 S N -1.248 114.457 115.700 0.008 0.000 2.559 232 S HA 0.398 4.867 4.470 -0.001 0.000 0.226 232 S C 0.378 174.983 174.600 0.008 0.000 1.000 232 S CA 0.500 58.703 58.200 0.005 0.000 0.948 232 S CB -0.422 62.777 63.200 -0.001 0.000 0.870 232 S HN 1.097 nan 8.310 nan 0.000 0.497 233 S N 0.588 116.297 115.700 0.015 0.000 2.655 233 S HA 0.542 5.011 4.470 -0.001 0.000 0.266 233 S C -0.123 174.494 174.600 0.028 0.000 1.149 233 S CA -0.006 58.204 58.200 0.018 0.000 0.818 233 S CB 0.725 63.934 63.200 0.014 0.000 1.130 233 S HN 0.580 nan 8.310 nan 0.000 0.476 234 S N -0.213 115.504 115.700 0.028 0.000 2.602 234 S HA 0.207 4.677 4.470 -0.001 0.000 0.240 234 S C 1.389 176.013 174.600 0.041 0.000 0.992 234 S CA 0.400 58.622 58.200 0.037 0.000 0.971 234 S CB -0.473 62.746 63.200 0.032 0.000 0.855 234 S HN 1.268 nan 8.310 nan 0.000 0.481 235 S N 1.750 117.472 115.700 0.036 0.000 2.442 235 S HA 0.095 4.565 4.470 -0.001 0.000 0.236 235 S C 1.373 176.000 174.600 0.045 0.000 1.007 235 S CA 0.522 58.741 58.200 0.030 0.000 0.965 235 S CB -0.693 62.517 63.200 0.017 0.000 0.773 235 S HN 0.608 nan 8.310 nan 0.000 0.504 236 L N 0.464 121.735 121.223 0.080 0.000 2.640 236 L HA 0.339 4.678 4.340 -0.001 0.000 0.230 236 L C 0.471 177.424 176.870 0.138 0.000 1.123 236 L CA -0.093 54.825 54.840 0.129 0.000 0.900 236 L CB -0.113 42.083 42.059 0.228 0.000 1.146 236 L HN 0.248 nan 8.230 nan 0.000 0.484 237 E N 1.549 121.808 120.200 0.099 0.000 2.383 237 E HA 0.211 4.560 4.350 -0.001 0.000 0.264 237 E C -0.349 176.301 176.600 0.084 0.000 1.050 237 E CA 0.127 56.581 56.400 0.091 0.000 0.896 237 E CB 0.843 30.587 29.700 0.073 0.000 0.982 237 E HN -0.067 nan 8.360 nan 0.000 0.424 238 K N 1.117 121.571 120.400 0.090 0.000 2.469 238 K HA 0.413 4.732 4.320 -0.001 0.000 0.254 238 K C -0.929 175.727 176.600 0.094 0.000 0.939 238 K CA -0.724 55.614 56.287 0.086 0.000 0.812 238 K CB 2.301 34.859 32.500 0.097 0.000 1.301 238 K HN 0.323 nan 8.250 nan 0.000 0.433 239 S N 1.033 116.787 115.700 0.090 0.000 2.565 239 S HA 0.490 4.959 4.470 -0.001 0.000 0.290 239 S C -1.195 173.489 174.600 0.141 0.000 1.150 239 S CA -0.560 57.699 58.200 0.099 0.000 1.058 239 S CB 0.667 63.904 63.200 0.062 0.000 1.032 239 S HN 0.490 nan 8.310 nan 0.000 0.510 240 Y N 1.604 121.898 120.300 -0.009 0.000 2.373 240 Y HA 0.376 4.926 4.550 -0.001 0.000 0.336 240 Y C -0.514 175.374 175.900 -0.019 0.000 0.979 240 Y CA -0.667 57.420 58.100 -0.022 0.000 1.080 240 Y CB 1.151 39.581 38.460 -0.050 0.000 1.190 240 Y HN 0.701 nan 8.280 nan 0.000 0.446 241 E N 6.539 126.450 120.200 -0.481 0.000 2.174 241 E HA 0.399 4.748 4.350 -0.001 0.000 0.282 241 E C -1.167 175.201 176.600 -0.387 0.000 0.992 241 E CA -0.465 55.746 56.400 -0.314 0.000 0.803 241 E CB 0.793 30.358 29.700 -0.226 0.000 1.090 241 E HN 0.774 nan 8.360 nan 0.000 0.396 242 L N 3.308 124.457 121.223 -0.123 0.000 2.456 242 L HA 0.106 4.446 4.340 -0.001 0.000 0.257 242 L C 1.964 178.808 176.870 -0.044 0.000 1.162 242 L CA -0.271 54.557 54.840 -0.019 0.000 0.808 242 L CB 0.748 42.848 42.059 0.069 0.000 1.136 242 L HN 0.591 nan 8.230 nan 0.000 0.466 243 K N -0.702 119.694 120.400 -0.007 0.000 2.074 243 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 243 K C 1.138 177.731 176.600 -0.013 0.000 1.048 243 K CA 1.531 57.811 56.287 -0.012 0.000 0.926 243 K CB -1.129 31.377 32.500 0.010 0.000 0.713 243 K HN 0.900 nan 8.250 nan 0.000 0.444 244 D N -0.535 119.864 120.400 -0.003 0.000 2.371 244 D HA 0.091 4.730 4.640 -0.001 0.000 0.221 244 D C 1.488 177.783 176.300 -0.010 0.000 0.986 244 D CA 1.099 55.097 54.000 -0.004 0.000 0.899 244 D CB -0.249 40.552 40.800 0.001 0.000 0.902 244 D HN 0.717 nan 8.370 nan 0.000 0.530 245 G N 0.015 108.804 108.800 -0.018 0.000 2.232 245 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.226 245 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.226 245 G C 0.110 175.001 174.900 -0.016 0.000 0.996 245 G CA 0.134 45.220 45.100 -0.023 0.000 0.626 245 G HN 0.617 nan 8.290 nan 0.000 0.509 246 Q N 0.990 120.788 119.800 -0.003 0.000 2.300 246 Q HA 0.438 4.778 4.340 -0.001 0.000 0.280 246 Q C -0.203 175.804 176.000 0.012 0.000 1.033 246 Q CA 0.020 55.830 55.803 0.012 0.000 0.903 246 Q CB 0.783 29.533 28.738 0.021 0.000 1.195 246 Q HN 0.267 nan 8.270 nan 0.000 0.386 247 V N 7.154 127.082 119.914 0.023 0.000 2.370 247 V HA 0.340 4.459 4.120 -0.001 0.000 0.279 247 V C 0.293 176.426 176.094 0.065 0.000 1.029 247 V CA -0.487 61.830 62.300 0.029 0.000 0.870 247 V CB 0.781 32.618 31.823 0.023 0.000 0.984 247 V HN 0.710 nan 8.190 nan 0.000 0.451 248 I N 1.815 122.422 120.570 0.062 0.000 2.822 248 I HA 0.765 4.934 4.170 -0.001 0.000 0.312 248 I C -0.112 176.071 176.117 0.111 0.000 1.011 248 I CA -0.375 60.948 61.300 0.040 0.000 1.105 248 I CB 2.295 40.107 38.000 -0.312 0.000 1.291 248 I HN 0.396 nan 8.210 nan 0.000 0.474 249 T N 4.710 119.395 114.554 0.218 0.000 2.797 249 T HA 0.530 4.879 4.350 -0.001 0.000 0.279 249 T C -0.472 174.336 174.700 0.181 0.000 0.991 249 T CA -0.293 61.918 62.100 0.184 0.000 0.979 249 T CB 1.458 70.433 68.868 0.177 0.000 0.943 249 T HN 0.547 nan 8.240 nan 0.000 0.444 250 I N 2.736 123.366 120.570 0.101 0.000 2.389 250 I HA 0.635 4.805 4.170 -0.001 0.000 0.288 250 I C 0.553 176.699 176.117 0.048 0.000 0.999 250 I CA -0.200 61.131 61.300 0.053 0.000 1.129 250 I CB 0.847 38.839 38.000 -0.013 0.000 1.288 250 I HN 0.764 nan 8.210 nan 0.000 0.444 251 G N 4.642 113.452 108.800 0.016 0.000 3.198 251 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.203 251 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.203 251 G C 0.697 175.551 174.900 -0.076 0.000 1.950 251 G CA 0.331 45.439 45.100 0.013 0.000 0.798 251 G HN 0.663 nan 8.290 nan 0.000 0.720 252 N N 1.034 119.627 118.700 -0.180 0.000 2.519 252 N HA -0.026 4.714 4.740 -0.001 0.000 0.186 252 N C 1.402 176.388 175.510 -0.874 0.000 1.062 252 N CA 1.423 54.114 53.050 -0.599 0.000 0.910 252 N CB -0.232 37.989 38.487 -0.443 0.000 0.958 252 N HN 0.427 nan 8.380 nan 0.000 0.445 253 E N 0.635 120.562 120.200 -0.456 0.000 2.204 253 E HA -0.038 4.311 4.350 -0.001 0.000 0.195 253 E C 1.809 178.163 176.600 -0.410 0.000 0.990 253 E CA 0.677 56.828 56.400 -0.415 0.000 0.821 253 E CB -0.119 29.424 29.700 -0.261 0.000 0.750 253 E HN 0.441 nan 8.360 nan 0.000 0.477 254 R N -0.199 120.104 120.500 -0.329 0.000 2.103 254 R HA -0.166 4.174 4.340 -0.001 0.000 0.242 254 R C 1.973 178.075 176.300 -0.330 0.000 1.142 254 R CA 1.898 57.889 56.100 -0.181 0.000 0.960 254 R CB -0.416 29.940 30.300 0.092 0.000 0.858 254 R HN 0.406 nan 8.270 nan 0.000 0.439 255 F N -1.418 118.258 119.950 -0.458 0.000 2.717 255 F HA 0.345 4.871 4.527 -0.001 0.000 0.295 255 F C 1.755 177.411 175.800 -0.239 0.000 1.117 255 F CA -0.441 57.229 58.000 -0.550 0.000 1.361 255 F CB -0.171 38.349 39.000 -0.801 0.000 1.112 255 F HN -0.315 nan 8.300 nan 0.000 0.594 256 R N 0.198 120.347 120.500 -0.585 0.000 2.115 256 R HA -0.107 4.232 4.340 -0.001 0.000 0.230 256 R C 2.369 178.550 176.300 -0.198 0.000 1.111 256 R CA 1.325 57.248 56.100 -0.295 0.000 0.976 256 R CB -1.003 29.047 30.300 -0.416 0.000 0.870 256 R HN 0.576 nan 8.270 nan 0.000 0.445 257 C N 1.745 120.905 119.300 -0.234 0.000 2.455 257 C HA -0.008 4.452 4.460 -0.001 0.000 0.281 257 C C -0.472 174.476 174.990 -0.072 0.000 1.237 257 C CA 0.790 59.753 59.018 -0.092 0.000 1.726 257 C CB -0.972 26.677 27.740 -0.152 0.000 2.068 257 C HN 0.300 nan 8.230 nan 0.000 0.466 258 P HA -0.056 nan 4.420 nan 0.000 0.233 258 P C 1.043 178.258 177.300 -0.142 0.000 1.167 258 P CA 1.439 64.287 63.100 -0.421 0.000 0.770 258 P CB -0.291 30.811 31.700 -0.997 0.000 0.837 259 E N 1.341 121.494 120.200 -0.077 0.000 2.265 259 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 259 E C 2.023 178.620 176.600 -0.004 0.000 0.996 259 E CA 1.142 57.535 56.400 -0.013 0.000 0.832 259 E CB -1.073 28.484 29.700 -0.238 0.000 0.756 259 E HN 0.130 nan 8.360 nan 0.000 0.491 260 A N 0.207 122.974 122.820 -0.088 0.000 2.076 260 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 260 A C 2.114 179.654 177.584 -0.073 0.000 1.160 260 A CA 1.133 53.121 52.037 -0.083 0.000 0.653 260 A CB -0.590 18.257 19.000 -0.254 0.000 0.801 260 A HN 0.362 nan 8.150 nan 0.000 0.455 261 L N -2.314 118.832 121.223 -0.129 0.000 2.141 261 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 261 L C 2.095 178.746 176.870 -0.365 0.000 1.094 261 L CA 1.147 55.815 54.840 -0.285 0.000 0.763 261 L CB -0.381 41.411 42.059 -0.445 0.000 0.908 261 L HN 0.434 nan 8.230 nan 0.000 0.437 262 F N -1.334 118.620 119.950 0.008 0.000 2.619 262 F HA 0.065 4.592 4.527 -0.001 0.000 0.293 262 F C 1.267 177.124 175.800 0.094 0.000 1.119 262 F CA 0.061 58.095 58.000 0.056 0.000 1.445 262 F CB 0.214 39.147 39.000 -0.112 0.000 1.119 262 F HN -0.007 nan 8.300 nan 0.000 0.573 263 Q N 0.208 120.121 119.800 0.189 0.000 3.090 263 Q HA 0.329 4.669 4.340 -0.001 0.000 0.241 263 Q C -2.403 173.638 176.000 0.067 0.000 0.958 263 Q CA -2.228 53.646 55.803 0.118 0.000 0.715 263 Q CB 1.159 29.968 28.738 0.117 0.000 1.298 263 Q HN -0.081 nan 8.270 nan 0.000 0.468 264 P HA -0.075 nan 4.420 nan 0.000 0.223 264 P C 0.707 177.948 177.300 -0.098 0.000 1.144 264 P CA 0.989 64.050 63.100 -0.065 0.000 0.783 264 P CB 0.466 32.121 31.700 -0.075 0.000 0.771 265 S N -1.464 114.152 115.700 -0.139 0.000 2.419 265 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 265 S C 1.406 175.877 174.600 -0.215 0.000 1.019 265 S CA 1.001 59.085 58.200 -0.193 0.000 0.982 265 S CB -1.158 61.889 63.200 -0.255 0.000 0.789 265 S HN 0.197 nan 8.310 nan 0.000 0.490 266 F N 1.127 120.969 119.950 -0.181 0.000 2.307 266 F HA -0.024 4.503 4.527 -0.001 0.000 0.301 266 F C 1.527 177.127 175.800 -0.333 0.000 1.076 266 F CA 0.795 58.657 58.000 -0.231 0.000 1.383 266 F CB -0.168 38.641 39.000 -0.320 0.000 1.055 266 F HN 0.167 nan 8.300 nan 0.000 0.526 267 L N -1.065 120.058 121.223 -0.167 0.000 2.667 267 L HA 0.333 4.673 4.340 -0.001 0.000 0.232 267 L C 1.544 178.357 176.870 -0.095 0.000 1.138 267 L CA 0.450 55.177 54.840 -0.188 0.000 0.921 267 L CB -0.299 41.629 42.059 -0.218 0.000 1.180 267 L HN 0.256 nan 8.230 nan 0.000 0.487 268 G N 0.599 109.349 108.800 -0.083 0.000 2.136 268 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.242 268 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.242 268 G C 0.136 174.996 174.900 -0.068 0.000 0.989 268 G CA 0.022 45.083 45.100 -0.064 0.000 0.682 268 G HN 0.277 nan 8.290 nan 0.000 0.522 269 M N -0.012 119.539 119.600 -0.082 0.000 2.363 269 M HA 0.419 4.899 4.480 -0.001 0.000 0.343 269 M C 0.937 177.190 176.300 -0.077 0.000 1.165 269 M CA -0.714 54.539 55.300 -0.077 0.000 1.046 269 M CB 1.277 33.827 32.600 -0.084 0.000 1.648 269 M HN -0.070 nan 8.290 nan 0.000 0.452 270 E N 1.098 121.257 120.200 -0.067 0.000 2.478 270 E HA 0.152 4.501 4.350 -0.001 0.000 0.194 270 E C 0.495 177.058 176.600 -0.062 0.000 1.045 270 E CA 0.007 56.369 56.400 -0.063 0.000 0.868 270 E CB 0.080 29.749 29.700 -0.052 0.000 0.885 270 E HN 0.774 nan 8.360 nan 0.000 0.505 271 A N 0.936 123.715 122.820 -0.068 0.000 2.492 271 A HA 0.041 4.360 4.320 -0.001 0.000 0.236 271 A C 0.626 178.169 177.584 -0.068 0.000 1.078 271 A CA -0.241 51.754 52.037 -0.070 0.000 0.773 271 A CB 0.151 19.102 19.000 -0.083 0.000 1.023 271 A HN 0.249 nan 8.150 nan 0.000 0.504 272 C N 0.925 120.182 119.300 -0.072 0.000 2.656 272 C HA 0.543 5.002 4.460 -0.001 0.000 0.391 272 C C 1.579 176.514 174.990 -0.091 0.000 1.300 272 C CA -0.126 58.841 59.018 -0.084 0.000 2.302 272 C CB -0.085 27.596 27.740 -0.098 0.000 2.655 272 C HN 1.050 nan 8.230 nan 0.000 0.656 273 G N 0.601 109.349 108.800 -0.086 0.000 2.653 273 G HA2 0.379 4.339 3.960 -0.001 0.000 0.265 273 G HA3 0.379 4.339 3.960 -0.001 0.000 0.265 273 G C 0.946 175.796 174.900 -0.083 0.000 1.237 273 G CA -0.268 44.824 45.100 -0.015 0.000 0.946 273 G HN 0.910 nan 8.290 nan 0.000 0.522 274 I N -2.097 118.414 120.570 -0.098 0.000 2.361 274 I HA -0.126 4.044 4.170 -0.001 0.000 0.251 274 I C 2.230 178.359 176.117 0.020 0.000 1.133 274 I CA 1.939 63.173 61.300 -0.110 0.000 1.413 274 I CB -0.817 37.042 38.000 -0.235 0.000 1.073 274 I HN 0.751 nan 8.210 nan 0.000 0.424 275 H N 0.665 119.746 119.070 0.019 0.000 2.326 275 H HA 0.022 4.578 4.556 -0.001 0.000 0.301 275 H C 1.936 177.347 175.328 0.138 0.000 1.081 275 H CA 1.157 57.294 56.048 0.148 0.000 1.334 275 H CB -0.488 29.434 29.762 0.267 0.000 1.385 275 H HN 0.367 nan 8.280 nan 0.000 0.504 276 E N 0.315 120.145 120.200 -0.616 0.000 2.106 276 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 276 E C 2.100 178.670 176.600 -0.050 0.000 0.984 276 E CA 1.577 57.789 56.400 -0.313 0.000 0.806 276 E CB -0.011 29.443 29.700 -0.410 0.000 0.750 276 E HN 0.565 nan 8.360 nan 0.000 0.458 277 T N 0.461 114.964 114.554 -0.085 0.000 2.746 277 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 277 T C 1.995 176.689 174.700 -0.011 0.000 1.039 277 T CA 1.584 63.657 62.100 -0.045 0.000 1.142 277 T CB -0.343 68.486 68.868 -0.067 0.000 0.866 277 T HN 0.157 nan 8.240 nan 0.000 0.444 278 T N 1.053 115.620 114.554 0.021 0.000 2.708 278 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 278 T C 1.628 176.351 174.700 0.038 0.000 1.037 278 T CA 1.369 63.490 62.100 0.034 0.000 1.146 278 T CB -0.534 68.384 68.868 0.084 0.000 0.865 278 T HN 0.489 nan 8.240 nan 0.000 0.435 279 Y N 2.870 123.164 120.300 -0.009 0.000 2.128 279 Y HA -0.197 4.353 4.550 -0.001 0.000 0.284 279 Y C 2.174 178.059 175.900 -0.026 0.000 1.154 279 Y CA 1.378 59.485 58.100 0.012 0.000 1.149 279 Y CB -0.566 37.930 38.460 0.061 0.000 0.976 279 Y HN 0.114 nan 8.280 nan 0.000 0.505 280 N N -0.295 118.353 118.700 -0.087 0.000 2.223 280 N HA -0.162 4.577 4.740 -0.001 0.000 0.185 280 N C 2.028 177.425 175.510 -0.189 0.000 1.016 280 N CA 1.481 54.427 53.050 -0.173 0.000 0.863 280 N CB -0.529 37.934 38.487 -0.040 0.000 0.983 280 N HN 0.322 nan 8.380 nan 0.000 0.429 281 S N 0.803 116.417 115.700 -0.144 0.000 2.368 281 S HA 0.090 4.560 4.470 -0.001 0.000 0.224 281 S C 2.032 176.520 174.600 -0.187 0.000 1.029 281 S CA 0.424 58.542 58.200 -0.136 0.000 0.988 281 S CB -0.044 63.096 63.200 -0.100 0.000 0.838 281 S HN 0.257 nan 8.310 nan 0.000 0.462 282 I N 1.282 121.700 120.570 -0.254 0.000 2.226 282 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 282 I C 2.049 177.987 176.117 -0.298 0.000 1.100 282 I CA 0.952 62.057 61.300 -0.324 0.000 1.374 282 I CB -0.287 37.395 38.000 -0.530 0.000 1.057 282 I HN 0.296 nan 8.210 nan 0.000 0.413 283 M N 0.267 119.647 119.600 -0.367 0.000 2.460 283 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 283 M C 1.843 178.048 176.300 -0.157 0.000 1.071 283 M CA 1.425 56.549 55.300 -0.292 0.000 1.096 283 M CB -0.945 31.400 32.600 -0.424 0.000 1.408 283 M HN 0.187 nan 8.290 nan 0.000 0.463 284 K N -0.891 119.432 120.400 -0.129 0.000 2.426 284 K HA 0.072 4.391 4.320 -0.001 0.000 0.193 284 K C 0.503 177.121 176.600 0.029 0.000 1.028 284 K CA -0.045 56.220 56.287 -0.036 0.000 1.047 284 K CB 0.273 32.759 32.500 -0.023 0.000 0.821 284 K HN 0.279 nan 8.250 nan 0.000 0.513 285 C N 1.076 120.355 119.300 -0.035 0.000 2.362 285 C HA 0.151 4.611 4.460 -0.001 0.000 0.363 285 C C 0.630 175.604 174.990 -0.026 0.000 1.220 285 C CA -1.217 57.801 59.018 -0.000 0.000 2.379 285 C CB 0.691 28.380 27.740 -0.084 0.000 2.351 285 C HN 0.418 nan 8.230 nan 0.000 0.582 286 D N 0.149 120.530 120.400 -0.032 0.000 2.493 286 D HA 0.025 4.665 4.640 -0.001 0.000 0.240 286 D C 0.989 177.243 176.300 -0.076 0.000 1.142 286 D CA 0.165 54.126 54.000 -0.064 0.000 0.872 286 D CB 0.889 41.633 40.800 -0.093 0.000 1.173 286 D HN 0.359 nan 8.370 nan 0.000 0.467 287 V N 3.360 123.243 119.914 -0.051 0.000 2.546 287 V HA -0.265 3.854 4.120 -0.001 0.000 0.254 287 V C 1.477 177.551 176.094 -0.033 0.000 1.076 287 V CA 2.495 64.777 62.300 -0.031 0.000 1.087 287 V CB -0.472 31.344 31.823 -0.011 0.000 0.674 287 V HN 0.754 nan 8.190 nan 0.000 0.470 288 D N -0.330 120.036 120.400 -0.058 0.000 2.264 288 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 288 D C 1.613 177.860 176.300 -0.087 0.000 0.966 288 D CA 1.580 55.546 54.000 -0.058 0.000 0.864 288 D CB -0.164 40.598 40.800 -0.064 0.000 0.933 288 D HN 0.764 nan 8.370 nan 0.000 0.499 289 I N -3.946 116.531 120.570 -0.155 0.000 4.082 289 I HA 0.288 4.457 4.170 -0.001 0.000 0.337 289 I C 1.608 177.676 176.117 -0.083 0.000 1.352 289 I CA -0.442 60.745 61.300 -0.188 0.000 1.097 289 I CB 0.194 37.895 38.000 -0.498 0.000 1.048 289 I HN -0.249 nan 8.210 nan 0.000 0.393 290 R N 2.201 122.665 120.500 -0.060 0.000 2.105 290 R HA -0.083 4.256 4.340 -0.001 0.000 0.239 290 R C 1.921 178.260 176.300 0.064 0.000 1.135 290 R CA 1.668 57.731 56.100 -0.062 0.000 0.967 290 R CB -0.318 29.971 30.300 -0.017 0.000 0.861 290 R HN 0.449 nan 8.270 nan 0.000 0.442 291 K N 0.330 120.825 120.400 0.159 0.000 2.148 291 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 291 K C 1.439 178.144 176.600 0.175 0.000 1.050 291 K CA 1.175 57.602 56.287 0.232 0.000 0.942 291 K CB -0.010 32.581 32.500 0.152 0.000 0.724 291 K HN 0.185 nan 8.250 nan 0.000 0.446 292 D N 1.177 121.649 120.400 0.119 0.000 2.178 292 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 292 D C 1.963 178.324 176.300 0.102 0.000 0.974 292 D CA 0.943 55.018 54.000 0.124 0.000 0.841 292 D CB -0.017 40.884 40.800 0.167 0.000 0.953 292 D HN 0.168 nan 8.370 nan 0.000 0.478 293 L N -0.464 120.786 121.223 0.045 0.000 2.072 293 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 293 L C 2.404 179.281 176.870 0.012 0.000 1.079 293 L CA 0.772 55.600 54.840 -0.020 0.000 0.752 293 L CB -0.543 41.427 42.059 -0.148 0.000 0.906 293 L HN -0.014 nan 8.230 nan 0.000 0.436 294 Y N 0.455 120.789 120.300 0.056 0.000 2.224 294 Y HA -0.185 4.364 4.550 -0.001 0.000 0.289 294 Y C 2.569 178.506 175.900 0.062 0.000 1.146 294 Y CA 1.082 59.221 58.100 0.065 0.000 1.182 294 Y CB -0.566 37.934 38.460 0.067 0.000 0.983 294 Y HN 0.121 nan 8.280 nan 0.000 0.524 295 A N -0.889 122.063 122.820 0.219 0.000 2.208 295 A HA 0.041 4.361 4.320 -0.001 0.000 0.209 295 A C 0.714 178.364 177.584 0.110 0.000 1.161 295 A CA 0.511 52.634 52.037 0.144 0.000 0.782 295 A CB -0.202 18.870 19.000 0.120 0.000 0.816 295 A HN 0.353 nan 8.150 nan 0.000 0.477 296 N N 0.548 119.310 118.700 0.104 0.000 2.664 296 N HA 0.096 4.835 4.740 -0.001 0.000 0.287 296 N C -1.252 174.298 175.510 0.067 0.000 1.869 296 N CA 0.022 53.119 53.050 0.079 0.000 0.832 296 N CB 1.075 39.605 38.487 0.072 0.000 1.293 296 N HN 0.017 nan 8.380 nan 0.000 0.498 297 T N 0.878 115.479 114.554 0.079 0.000 2.747 297 T HA 0.292 4.641 4.350 -0.001 0.000 0.301 297 T C 0.512 175.251 174.700 0.064 0.000 0.952 297 T CA -0.175 61.967 62.100 0.070 0.000 0.983 297 T CB 1.342 70.268 68.868 0.098 0.000 0.930 297 T HN -0.120 nan 8.240 nan 0.000 0.494 298 V N 5.727 125.669 119.914 0.047 0.000 2.427 298 V HA 0.447 4.566 4.120 -0.001 0.000 0.286 298 V C 0.139 176.257 176.094 0.040 0.000 1.034 298 V CA -0.924 61.401 62.300 0.042 0.000 0.893 298 V CB 1.404 33.244 31.823 0.029 0.000 0.982 298 V HN 0.725 nan 8.190 nan 0.000 0.452 299 L N 4.636 125.886 121.223 0.045 0.000 2.325 299 L HA 0.786 5.126 4.340 -0.001 0.000 0.279 299 L C 0.220 177.107 176.870 0.029 0.000 1.054 299 L CA -0.006 54.860 54.840 0.043 0.000 0.804 299 L CB 1.765 43.859 42.059 0.059 0.000 1.200 299 L HN 0.854 nan 8.230 nan 0.000 0.436 300 S N 0.769 116.481 115.700 0.020 0.000 2.579 300 S HA 0.935 5.405 4.470 -0.001 0.000 0.272 300 S C -0.434 174.164 174.600 -0.003 0.000 1.141 300 S CA -0.214 57.990 58.200 0.008 0.000 0.843 300 S CB 2.092 65.298 63.200 0.009 0.000 1.122 300 S HN 1.297 nan 8.310 nan 0.000 0.468 301 G N -0.016 108.768 108.800 -0.026 0.000 2.675 301 G HA2 0.351 4.311 3.960 -0.001 0.000 0.686 301 G HA3 0.351 4.311 3.960 -0.001 0.000 0.686 301 G C 0.680 175.528 174.900 -0.087 0.000 1.215 301 G CA -0.102 44.971 45.100 -0.045 0.000 0.777 301 G HN 1.790 nan 8.290 nan 0.000 0.638 302 G N -0.666 108.061 108.800 -0.122 0.000 2.450 302 G HA2 0.013 3.973 3.960 -0.001 0.000 0.220 302 G HA3 0.013 3.973 3.960 -0.001 0.000 0.220 302 G C 1.698 176.501 174.900 -0.162 0.000 1.130 302 G CA 2.236 47.236 45.100 -0.167 0.000 0.760 302 G HN 1.328 nan 8.290 nan 0.000 0.557 303 T N 0.637 115.140 114.554 -0.085 0.000 3.160 303 T HA 0.002 4.352 4.350 -0.001 0.000 0.257 303 T C 2.324 177.062 174.700 0.062 0.000 1.147 303 T CA 1.502 63.590 62.100 -0.020 0.000 1.064 303 T CB -0.181 68.723 68.868 0.060 0.000 0.949 303 T HN 0.547 nan 8.240 nan 0.000 0.526 304 T N -1.152 113.409 114.554 0.011 0.000 3.105 304 T HA 0.238 4.588 4.350 -0.001 0.000 0.253 304 T C 1.593 176.315 174.700 0.038 0.000 1.047 304 T CA -0.245 61.900 62.100 0.074 0.000 0.944 304 T CB -0.180 68.717 68.868 0.048 0.000 1.016 304 T HN 0.058 nan 8.240 nan 0.000 0.544 305 M N 0.674 120.216 119.600 -0.097 0.000 2.558 305 M HA 0.250 4.730 4.480 -0.001 0.000 0.255 305 M C -0.272 175.975 176.300 -0.089 0.000 1.113 305 M CA -0.172 55.052 55.300 -0.127 0.000 1.097 305 M CB -1.042 31.431 32.600 -0.211 0.000 1.426 305 M HN 0.340 nan 8.290 nan 0.000 0.488 306 Y N 1.688 122.021 120.300 0.054 0.000 2.717 306 Y HA 0.003 4.552 4.550 -0.001 0.000 0.330 306 Y C -1.712 174.254 175.900 0.111 0.000 1.217 306 Y CA -1.544 56.611 58.100 0.091 0.000 1.506 306 Y CB -0.730 37.798 38.460 0.113 0.000 1.268 306 Y HN 0.094 nan 8.280 nan 0.000 0.561 307 P HA 0.070 nan 4.420 nan 0.000 0.268 307 P C 0.740 178.180 177.300 0.233 0.000 1.204 307 P CA 1.360 64.575 63.100 0.193 0.000 0.768 307 P CB 0.756 32.546 31.700 0.150 0.000 0.842 308 G N 2.724 111.620 108.800 0.160 0.000 2.199 308 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.254 308 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.254 308 G C 0.905 175.892 174.900 0.145 0.000 0.982 308 G CA 0.228 45.415 45.100 0.144 0.000 0.632 308 G HN 0.562 nan 8.290 nan 0.000 0.529 309 I N 0.820 121.507 120.570 0.195 0.000 2.315 309 I HA 0.122 4.292 4.170 -0.001 0.000 0.248 309 I C 2.858 179.087 176.117 0.187 0.000 1.117 309 I CA 2.044 63.484 61.300 0.232 0.000 1.404 309 I CB -0.203 37.971 38.000 0.290 0.000 1.071 309 I HN 0.353 nan 8.210 nan 0.000 0.419 310 A N 0.352 123.254 122.820 0.138 0.000 1.877 310 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 310 A C 1.912 179.548 177.584 0.087 0.000 1.186 310 A CA 2.070 54.173 52.037 0.111 0.000 0.620 310 A CB -0.680 18.372 19.000 0.087 0.000 0.822 310 A HN 0.437 nan 8.150 nan 0.000 0.443 311 D N -0.899 119.538 120.400 0.063 0.000 2.144 311 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 311 D C 2.094 178.397 176.300 0.004 0.000 0.978 311 D CA 1.322 55.341 54.000 0.032 0.000 0.833 311 D CB -0.245 40.565 40.800 0.018 0.000 0.961 311 D HN 0.351 nan 8.370 nan 0.000 0.470 312 R N 0.282 120.774 120.500 -0.014 0.000 2.075 312 R HA 0.010 4.350 4.340 -0.001 0.000 0.232 312 R C 2.038 178.293 176.300 -0.075 0.000 1.126 312 R CA 0.936 56.956 56.100 -0.135 0.000 0.963 312 R CB -0.413 29.710 30.300 -0.295 0.000 0.858 312 R HN 0.036 nan 8.270 nan 0.000 0.435 313 M N 0.235 119.894 119.600 0.098 0.000 2.117 313 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 313 M C 2.091 178.469 176.300 0.129 0.000 1.065 313 M CA 1.646 57.067 55.300 0.201 0.000 1.114 313 M CB -0.816 31.926 32.600 0.238 0.000 1.361 313 M HN 0.208 nan 8.290 nan 0.000 0.408 314 Q N 0.948 120.800 119.800 0.087 0.000 2.061 314 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 314 Q C 1.968 177.992 176.000 0.041 0.000 0.984 314 Q CA 2.181 58.025 55.803 0.068 0.000 0.846 314 Q CB -0.306 28.461 28.738 0.048 0.000 0.902 314 Q HN 0.466 nan 8.270 nan 0.000 0.421 315 K N -0.513 119.890 120.400 0.005 0.000 2.026 315 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 315 K C 1.785 178.374 176.600 -0.018 0.000 1.048 315 K CA 1.550 57.823 56.287 -0.023 0.000 0.929 315 K CB -0.067 32.395 32.500 -0.063 0.000 0.713 315 K HN 0.173 nan 8.250 nan 0.000 0.439 316 E N 0.795 120.982 120.200 -0.021 0.000 2.106 316 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 316 E C 2.127 178.797 176.600 0.117 0.000 0.984 316 E CA 1.021 57.429 56.400 0.014 0.000 0.806 316 E CB -0.126 29.542 29.700 -0.054 0.000 0.750 316 E HN 0.467 nan 8.360 nan 0.000 0.458 317 I N 0.954 121.612 120.570 0.146 0.000 2.353 317 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 317 I C 2.177 178.344 176.117 0.082 0.000 1.119 317 I CA 0.997 62.401 61.300 0.173 0.000 1.417 317 I CB -0.323 37.820 38.000 0.239 0.000 1.078 317 I HN 0.036 nan 8.210 nan 0.000 0.421 318 T N 0.935 115.513 114.554 0.041 0.000 2.759 318 T HA -0.156 4.194 4.350 -0.001 0.000 0.269 318 T C 1.971 176.651 174.700 -0.034 0.000 1.042 318 T CA 1.456 63.548 62.100 -0.013 0.000 1.140 318 T CB -0.211 68.650 68.868 -0.011 0.000 0.864 318 T HN 0.478 nan 8.240 nan 0.000 0.455 319 A N 0.545 123.352 122.820 -0.022 0.000 2.066 319 A HA 0.168 4.487 4.320 -0.001 0.000 0.218 319 A C 2.154 179.692 177.584 -0.077 0.000 1.157 319 A CA 0.865 52.879 52.037 -0.038 0.000 0.670 319 A CB -0.463 18.523 19.000 -0.023 0.000 0.804 319 A HN 0.488 nan 8.150 nan 0.000 0.453 320 L N -1.298 119.858 121.223 -0.112 0.000 2.298 320 L HA 0.214 4.554 4.340 -0.001 0.000 0.209 320 L C 1.534 178.237 176.870 -0.278 0.000 1.084 320 L CA 0.252 54.907 54.840 -0.309 0.000 0.816 320 L CB -0.296 41.452 42.059 -0.519 0.000 0.967 320 L HN 0.361 nan 8.230 nan 0.000 0.460 321 A N 0.070 122.829 122.820 -0.102 0.000 2.271 321 A HA 0.506 4.826 4.320 -0.001 0.000 0.288 321 A C -2.234 175.295 177.584 -0.092 0.000 1.094 321 A CA -1.188 50.811 52.037 -0.063 0.000 0.828 321 A CB -0.362 18.424 19.000 -0.357 0.000 1.091 321 A HN -0.070 nan 8.150 nan 0.000 0.493 322 P HA 0.035 nan 4.420 nan 0.000 0.267 322 P C 0.949 178.200 177.300 -0.080 0.000 1.200 322 P CA 0.605 63.674 63.100 -0.052 0.000 0.772 322 P CB 0.668 32.351 31.700 -0.029 0.000 0.855 323 S N 0.450 116.120 115.700 -0.050 0.000 2.440 323 S HA -0.164 4.305 4.470 -0.001 0.000 0.238 323 S C 1.373 175.945 174.600 -0.047 0.000 1.010 323 S CA 1.707 59.879 58.200 -0.047 0.000 0.972 323 S CB -1.405 61.777 63.200 -0.029 0.000 0.774 323 S HN 0.610 nan 8.310 nan 0.000 0.501 324 T N -1.789 112.738 114.554 -0.045 0.000 3.144 324 T HA 0.412 4.762 4.350 -0.001 0.000 0.249 324 T C 0.208 174.877 174.700 -0.051 0.000 1.089 324 T CA -0.406 61.673 62.100 -0.036 0.000 0.989 324 T CB -0.377 68.480 68.868 -0.019 0.000 0.992 324 T HN 0.294 nan 8.240 nan 0.000 0.540 325 M N 2.671 122.211 119.600 -0.101 0.000 2.216 325 M HA 0.359 4.839 4.480 -0.001 0.000 0.356 325 M C -0.101 176.134 176.300 -0.108 0.000 1.205 325 M CA -0.884 54.326 55.300 -0.150 0.000 1.122 325 M CB 1.056 33.428 32.600 -0.380 0.000 1.571 325 M HN 0.026 nan 8.290 nan 0.000 0.464 326 K N 5.541 125.912 120.400 -0.048 0.000 2.285 326 K HA 0.336 4.656 4.320 -0.001 0.000 0.286 326 K C -1.374 175.240 176.600 0.023 0.000 1.072 326 K CA -0.412 55.873 56.287 -0.003 0.000 0.913 326 K CB 0.359 32.877 32.500 0.029 0.000 1.067 326 K HN 0.619 nan 8.250 nan 0.000 0.479 327 I N 4.366 124.949 120.570 0.021 0.000 2.377 327 I HA 0.361 4.530 4.170 -0.001 0.000 0.293 327 I C -0.085 176.081 176.117 0.082 0.000 0.987 327 I CA -0.616 60.727 61.300 0.072 0.000 1.185 327 I CB 1.301 39.331 38.000 0.051 0.000 1.341 327 I HN 0.560 nan 8.210 nan 0.000 0.455 328 K N 6.849 127.315 120.400 0.109 0.000 2.601 328 K HA 0.428 4.747 4.320 -0.001 0.000 0.249 328 K C -1.510 175.147 176.600 0.096 0.000 0.966 328 K CA -0.508 55.831 56.287 0.088 0.000 0.827 328 K CB 1.785 34.333 32.500 0.079 0.000 1.178 328 K HN 0.345 nan 8.250 nan 0.000 0.437 329 I N 5.680 126.302 120.570 0.086 0.000 2.321 329 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 329 I C 0.160 176.321 176.117 0.073 0.000 0.998 329 I CA -1.049 60.304 61.300 0.088 0.000 1.227 329 I CB 0.942 38.999 38.000 0.096 0.000 1.368 329 I HN 0.413 nan 8.210 nan 0.000 0.466 330 I N 5.656 126.267 120.570 0.068 0.000 2.339 330 I HA 0.474 4.643 4.170 -0.001 0.000 0.290 330 I C 0.437 176.588 176.117 0.056 0.000 0.994 330 I CA -0.106 61.228 61.300 0.058 0.000 1.191 330 I CB 1.680 39.712 38.000 0.053 0.000 1.343 330 I HN 0.653 nan 8.210 nan 0.000 0.458 331 A N 7.732 130.584 122.820 0.053 0.000 2.842 331 A HA 0.734 5.053 4.320 -0.001 0.000 0.339 331 A C -2.533 175.077 177.584 0.042 0.000 1.177 331 A CA -1.344 50.723 52.037 0.051 0.000 0.797 331 A CB -0.336 18.700 19.000 0.060 0.000 1.094 331 A HN 0.442 nan 8.150 nan 0.000 0.474 332 P HA 0.167 nan 4.420 nan 0.000 0.265 332 P C -1.983 175.337 177.300 0.033 0.000 1.193 332 P CA -0.771 62.353 63.100 0.038 0.000 0.765 332 P CB 0.624 32.350 31.700 0.042 0.000 0.823 333 P HA -0.126 nan 4.420 nan 0.000 0.220 333 P C 1.007 178.324 177.300 0.028 0.000 1.148 333 P CA 1.594 64.711 63.100 0.028 0.000 0.803 333 P CB -0.093 31.626 31.700 0.031 0.000 0.782 334 E N 0.232 120.459 120.200 0.045 0.000 2.419 334 E HA -0.000 4.350 4.350 -0.001 0.000 0.190 334 E C 1.478 178.110 176.600 0.053 0.000 1.040 334 E CA -0.195 56.246 56.400 0.068 0.000 0.900 334 E CB -1.266 28.497 29.700 0.105 0.000 1.054 334 E HN 0.424 nan 8.360 nan 0.000 0.462 335 R N 0.210 120.719 120.500 0.015 0.000 2.293 335 R HA -0.065 4.274 4.340 -0.001 0.000 0.219 335 R C 2.061 178.324 176.300 -0.062 0.000 1.091 335 R CA 1.385 57.485 56.100 0.000 0.000 1.004 335 R CB -0.371 29.931 30.300 0.002 0.000 0.865 335 R HN 0.278 nan 8.270 nan 0.000 0.469 336 K N 0.371 120.671 120.400 -0.166 0.000 2.211 336 K HA -0.131 4.188 4.320 -0.001 0.000 0.203 336 K C 0.072 176.382 176.600 -0.483 0.000 1.050 336 K CA 1.026 57.080 56.287 -0.389 0.000 0.945 336 K CB 0.175 32.308 32.500 -0.612 0.000 0.732 336 K HN 0.316 nan 8.250 nan 0.000 0.451 337 Y N -0.185 120.139 120.300 0.039 0.000 2.719 337 Y HA 0.140 4.690 4.550 -0.001 0.000 0.251 337 Y C 1.608 177.591 175.900 0.139 0.000 1.159 337 Y CA -0.291 57.859 58.100 0.083 0.000 1.166 337 Y CB 0.477 38.971 38.460 0.057 0.000 1.219 337 Y HN 0.099 nan 8.280 nan 0.000 0.551 338 S N -1.709 114.101 115.700 0.184 0.000 2.399 338 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 338 S C 1.864 176.542 174.600 0.130 0.000 1.022 338 S CA 1.411 59.696 58.200 0.143 0.000 0.983 338 S CB -0.871 62.374 63.200 0.075 0.000 0.803 338 S HN 0.190 nan 8.310 nan 0.000 0.480 339 V N 0.364 120.357 119.914 0.132 0.000 2.261 339 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 339 V C 2.182 178.338 176.094 0.104 0.000 1.047 339 V CA 2.027 64.381 62.300 0.090 0.000 1.015 339 V CB -1.056 30.822 31.823 0.092 0.000 0.642 339 V HN 0.741 nan 8.190 nan 0.000 0.446 340 W N 0.463 121.797 121.300 0.056 0.000 2.355 340 W HA -0.171 4.489 4.660 -0.001 0.000 0.309 340 W C 2.268 178.799 176.519 0.020 0.000 1.206 340 W CA 1.865 59.230 57.345 0.033 0.000 1.284 340 W CB -0.203 29.277 29.460 0.034 0.000 1.145 340 W HN 0.171 nan 8.180 nan 0.000 0.502 341 I N 0.513 121.292 120.570 0.348 0.000 2.208 341 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 341 I C 2.615 178.696 176.117 -0.061 0.000 1.097 341 I CA 1.580 62.996 61.300 0.193 0.000 1.363 341 I CB -1.285 36.870 38.000 0.259 0.000 1.051 341 I HN 0.192 nan 8.210 nan 0.000 0.413 342 G N 0.428 109.208 108.800 -0.033 0.000 2.422 342 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 342 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 342 G C 1.702 176.499 174.900 -0.171 0.000 1.146 342 G CA 0.817 45.889 45.100 -0.047 0.000 0.769 342 G HN 0.507 nan 8.290 nan 0.000 0.547 343 G N 0.229 108.852 108.800 -0.295 0.000 2.408 343 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 343 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 343 G C 2.045 176.626 174.900 -0.532 0.000 1.150 343 G CA 1.446 46.293 45.100 -0.421 0.000 0.776 343 G HN 0.484 nan 8.290 nan 0.000 0.542 344 S N 0.139 115.442 115.700 -0.661 0.000 2.368 344 S HA -0.044 4.426 4.470 -0.001 0.000 0.225 344 S C 2.406 176.823 174.600 -0.306 0.000 1.030 344 S CA 0.992 58.861 58.200 -0.551 0.000 0.999 344 S CB -0.263 62.582 63.200 -0.593 0.000 0.844 344 S HN 0.369 nan 8.310 nan 0.000 0.459 345 I N 0.982 121.399 120.570 -0.255 0.000 2.179 345 I HA -0.145 4.025 4.170 -0.001 0.000 0.242 345 I C 2.373 178.310 176.117 -0.300 0.000 1.088 345 I CA 0.936 62.115 61.300 -0.201 0.000 1.357 345 I CB -0.418 37.497 38.000 -0.142 0.000 1.051 345 I HN 0.327 nan 8.210 nan 0.000 0.409 346 L N 1.446 122.418 121.223 -0.419 0.000 1.989 346 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 346 L C 2.528 178.836 176.870 -0.937 0.000 1.071 346 L CA 2.257 56.687 54.840 -0.684 0.000 0.749 346 L CB -0.828 40.769 42.059 -0.770 0.000 0.890 346 L HN 0.197 nan 8.230 nan 0.000 0.431 347 A N -1.910 120.413 122.820 -0.828 0.000 2.070 347 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 347 A C 2.271 179.794 177.584 -0.102 0.000 1.159 347 A CA 1.734 53.438 52.037 -0.556 0.000 0.656 347 A CB -0.641 18.244 19.000 -0.193 0.000 0.800 347 A HN 0.546 nan 8.150 nan 0.000 0.453 348 S N -0.686 114.926 115.700 -0.146 0.000 2.524 348 S HA 0.257 4.727 4.470 -0.001 0.000 0.216 348 S C 0.529 175.113 174.600 -0.026 0.000 0.987 348 S CA -0.307 57.875 58.200 -0.030 0.000 0.909 348 S CB -0.203 62.972 63.200 -0.043 0.000 0.781 348 S HN 0.473 nan 8.310 nan 0.000 0.521 349 L N 1.825 122.996 121.223 -0.088 0.000 2.455 349 L HA 0.141 4.481 4.340 -0.001 0.000 0.272 349 L C 1.745 178.627 176.870 0.020 0.000 1.174 349 L CA -0.261 54.544 54.840 -0.059 0.000 0.869 349 L CB 0.728 42.709 42.059 -0.129 0.000 1.130 349 L HN 0.182 nan 8.230 nan 0.000 0.474 350 S N 1.698 117.404 115.700 0.009 0.000 2.365 350 S HA -0.237 4.232 4.470 -0.001 0.000 0.225 350 S C 1.854 176.466 174.600 0.020 0.000 1.039 350 S CA 2.330 60.544 58.200 0.024 0.000 1.033 350 S CB -0.061 63.144 63.200 0.008 0.000 0.887 350 S HN 0.864 nan 8.310 nan 0.000 0.447 351 T N -0.249 114.303 114.554 -0.003 0.000 3.051 351 T HA -0.011 4.339 4.350 -0.001 0.000 0.269 351 T C 1.183 175.866 174.700 -0.028 0.000 1.127 351 T CA 1.084 63.173 62.100 -0.019 0.000 1.107 351 T CB -0.580 68.267 68.868 -0.034 0.000 0.898 351 T HN 0.549 nan 8.240 nan 0.000 0.517 352 F N 0.940 120.773 119.950 -0.195 0.000 2.512 352 F HA 0.141 4.668 4.527 -0.001 0.000 0.296 352 F C 2.201 177.813 175.800 -0.314 0.000 1.110 352 F CA 0.247 58.051 58.000 -0.326 0.000 1.446 352 F CB -0.003 38.722 39.000 -0.459 0.000 1.092 352 F HN 0.048 nan 8.300 nan 0.000 0.554 353 Q N 0.991 120.727 119.800 -0.107 0.000 2.181 353 Q HA -0.264 4.076 4.340 -0.001 0.000 0.205 353 Q C 2.051 178.042 176.000 -0.015 0.000 0.980 353 Q CA 1.966 57.793 55.803 0.041 0.000 0.862 353 Q CB -0.914 27.922 28.738 0.162 0.000 0.905 353 Q HN 0.719 nan 8.270 nan 0.000 0.429 354 Q N -1.065 118.669 119.800 -0.110 0.000 2.435 354 Q HA 0.033 4.373 4.340 -0.001 0.000 0.207 354 Q C 1.605 177.519 176.000 -0.144 0.000 0.956 354 Q CA 0.531 56.291 55.803 -0.073 0.000 0.917 354 Q CB -0.086 28.621 28.738 -0.051 0.000 0.997 354 Q HN 0.342 nan 8.270 nan 0.000 0.497 355 M N -0.529 118.825 119.600 -0.410 0.000 2.514 355 M HA 0.123 4.602 4.480 -0.001 0.000 0.258 355 M C -0.222 175.887 176.300 -0.317 0.000 1.119 355 M CA 0.154 55.181 55.300 -0.454 0.000 1.111 355 M CB 0.137 32.277 32.600 -0.767 0.000 1.390 355 M HN 0.136 nan 8.290 nan 0.000 0.475 356 W N 1.540 122.581 121.300 -0.431 0.000 2.209 356 W HA 0.105 4.765 4.660 -0.000 0.000 0.344 356 W C -0.069 176.485 176.519 0.058 0.000 1.285 356 W CA -0.371 56.905 57.345 -0.114 0.000 1.267 356 W CB 0.172 29.584 29.460 -0.080 0.000 1.167 356 W HN -0.014 nan 8.180 nan 0.000 0.574 357 I N 3.638 124.495 120.570 0.478 0.000 2.312 357 I HA 0.081 4.251 4.170 -0.001 0.000 0.291 357 I C 0.638 176.992 176.117 0.396 0.000 1.031 357 I CA -0.432 61.082 61.300 0.358 0.000 1.293 357 I CB 0.332 38.572 38.000 0.400 0.000 1.403 357 I HN 0.354 nan 8.210 nan 0.000 0.484 358 S N 5.022 120.848 115.700 0.210 0.000 2.652 358 S HA 0.249 4.719 4.470 -0.001 0.000 0.270 358 S C 0.925 175.536 174.600 0.019 0.000 1.243 358 S CA -0.736 57.553 58.200 0.148 0.000 0.999 358 S CB 1.894 65.132 63.200 0.064 0.000 0.973 358 S HN 0.608 nan 8.310 nan 0.000 0.544 359 K N 0.737 121.172 120.400 0.058 0.000 2.147 359 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 359 K C 2.213 178.736 176.600 -0.127 0.000 1.049 359 K CA 1.884 58.108 56.287 -0.105 0.000 0.936 359 K CB -0.691 31.853 32.500 0.073 0.000 0.722 359 K HN 0.808 nan 8.250 nan 0.000 0.446 360 Q N 0.410 120.175 119.800 -0.057 0.000 2.050 360 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 360 Q C 1.713 177.666 176.000 -0.079 0.000 0.980 360 Q CA 1.992 57.764 55.803 -0.053 0.000 0.840 360 Q CB -0.073 28.649 28.738 -0.028 0.000 0.898 360 Q HN 0.494 nan 8.270 nan 0.000 0.424 361 E N -0.634 119.522 120.200 -0.074 0.000 2.077 361 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 361 E C 1.784 178.302 176.600 -0.137 0.000 0.989 361 E CA 1.211 57.566 56.400 -0.075 0.000 0.800 361 E CB -0.241 29.446 29.700 -0.022 0.000 0.746 361 E HN 0.435 nan 8.360 nan 0.000 0.452 362 Y N 2.179 122.245 120.300 -0.390 0.000 2.181 362 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 362 Y C 1.669 177.388 175.900 -0.302 0.000 1.146 362 Y CA 1.748 59.552 58.100 -0.494 0.000 1.164 362 Y CB -0.037 37.718 38.460 -1.175 0.000 0.982 362 Y HN -0.056 nan 8.280 nan 0.000 0.515 363 D N 0.072 120.326 120.400 -0.244 0.000 2.178 363 D HA -0.149 4.491 4.640 -0.001 0.000 0.201 363 D C 1.904 178.074 176.300 -0.217 0.000 0.980 363 D CA 1.606 55.479 54.000 -0.211 0.000 0.842 363 D CB -0.127 40.622 40.800 -0.085 0.000 0.948 363 D HN 0.592 nan 8.370 nan 0.000 0.472 364 E N -0.345 119.746 120.200 -0.182 0.000 2.112 364 E HA 0.022 4.371 4.350 -0.001 0.000 0.190 364 E C 1.600 178.106 176.600 -0.157 0.000 0.979 364 E CA 0.763 57.080 56.400 -0.137 0.000 0.814 364 E CB 0.253 29.897 29.700 -0.094 0.000 0.762 364 E HN 0.040 nan 8.360 nan 0.000 0.460 365 S N -0.890 114.689 115.700 -0.202 0.000 2.520 365 S HA 0.303 4.773 4.470 -0.001 0.000 0.219 365 S C 0.537 174.986 174.600 -0.251 0.000 1.028 365 S CA 0.186 58.279 58.200 -0.178 0.000 0.921 365 S CB 1.373 64.505 63.200 -0.113 0.000 0.844 365 S HN 0.444 nan 8.310 nan 0.000 0.495 366 G N 2.074 110.585 108.800 -0.482 0.000 2.760 366 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.246 366 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.246 366 G C -2.464 172.219 174.900 -0.362 0.000 1.359 366 G CA -0.496 44.236 45.100 -0.613 0.000 0.861 366 G HN 0.109 nan 8.290 nan 0.000 0.541 367 P HA -0.143 nan 4.420 nan 0.000 0.217 367 P C 2.240 179.535 177.300 -0.008 0.000 1.151 367 P CA 2.837 66.017 63.100 0.133 0.000 0.849 367 P CB -0.156 31.618 31.700 0.124 0.000 0.787 368 S N -1.134 114.546 115.700 -0.034 0.000 2.500 368 S HA -0.139 4.331 4.470 -0.001 0.000 0.239 368 S C 1.867 176.413 174.600 -0.089 0.000 0.989 368 S CA 0.500 58.680 58.200 -0.034 0.000 0.951 368 S CB -1.586 61.674 63.200 0.100 0.000 0.759 368 S HN 0.138 nan 8.310 nan 0.000 0.523 369 I N 0.944 121.474 120.570 -0.067 0.000 2.567 369 I HA -0.082 4.088 4.170 -0.001 0.000 0.257 369 I C 2.206 178.284 176.117 -0.064 0.000 1.184 369 I CA 0.710 61.988 61.300 -0.036 0.000 1.451 369 I CB -0.161 37.830 38.000 -0.016 0.000 1.089 369 I HN 0.319 nan 8.210 nan 0.000 0.441 370 V N 1.280 121.095 119.914 -0.164 0.000 2.594 370 V HA -0.294 3.826 4.120 -0.001 0.000 0.253 370 V C 2.290 178.267 176.094 -0.196 0.000 1.069 370 V CA 1.992 64.173 62.300 -0.198 0.000 1.082 370 V CB -0.838 30.845 31.823 -0.234 0.000 0.680 370 V HN 0.521 nan 8.190 nan 0.000 0.469 371 H N -0.171 118.914 119.070 0.025 0.000 2.462 371 H HA -0.040 4.516 4.556 -0.001 0.000 0.292 371 H C 2.352 177.698 175.328 0.030 0.000 1.049 371 H CA 1.748 57.812 56.048 0.025 0.000 1.334 371 H CB -0.066 29.713 29.762 0.030 0.000 1.404 371 H HN 0.450 nan 8.280 nan 0.000 0.544 372 R N 0.885 121.451 120.500 0.110 0.000 2.112 372 R HA -0.012 4.328 4.340 -0.001 0.000 0.216 372 R C 1.750 178.091 176.300 0.068 0.000 1.080 372 R CA 0.411 56.563 56.100 0.087 0.000 0.996 372 R CB 0.376 30.716 30.300 0.066 0.000 0.902 372 R HN -0.021 nan 8.270 nan 0.000 0.449 373 K N -0.284 120.138 120.400 0.037 0.000 2.186 373 K HA 0.059 4.378 4.320 -0.001 0.000 0.202 373 K C 0.382 176.982 176.600 0.000 0.000 1.052 373 K CA 0.520 56.833 56.287 0.042 0.000 0.965 373 K CB 0.450 32.977 32.500 0.044 0.000 0.746 373 K HN 0.178 nan 8.250 nan 0.000 0.457 374 C N 1.645 120.882 119.300 -0.106 0.000 2.842 374 C HA 0.500 4.960 4.460 -0.001 0.000 0.311 374 C C 0.597 175.569 174.990 -0.031 0.000 1.312 374 C CA -1.417 57.461 59.018 -0.233 0.000 1.651 374 C CB -1.939 25.507 27.740 -0.489 0.000 1.826 374 C HN 0.210 nan 8.230 nan 0.000 0.491 375 F N 0.000 119.991 119.950 0.069 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 375 F CA 0.000 58.075 58.000 0.125 0.000 1.383 375 F CB 0.000 39.116 39.000 0.193 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574