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 3jty_1_D DATA FIRST_RESID 32 DATA SEQUENCE GFLEDAQANL TLRNFYFNRN FTNPTKAQGK AEEWTQSFIL DAKSGFTQGT DATA SEQUENCE VGFGMDVLGL YSLKLDGGKG TGGTQLLPLD XXXXPADNFG RLGVAFKARL DATA SEQUENCE SQTEVKVGEW MPVLPILRSD DGRSLPQTFR GGQITSKEIA GLTLYGGQFR DATA SEQUENCE ANSPRDDSSM SDMSMFGKAA FTSDRFNFQG AEYAFNDKRT QIALWNAQLK DATA SEQUENCE DIYSQQFINL IHSQPLGDWT LGANLGFFYG KEDGSARAGD MENRTWSGLF DATA SEQUENCE SAKYGGNTFY VGLQKLTGDS AWMRVNGTSG GTLANDSYNA SYDNAKEKSW DATA SEQUENCE QVRHDYNFAA LGVPGLTLMN RYISGSNVHT ATVSDGKEWG RESEVAYTVQ DATA SEQUENCE SGTLKNLNLK WRNSTMRRDF SNNEFDENRL IISYPLSL 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 32 G C 0.000 174.981 174.900 0.135 0.000 0.946 32 G CA 0.000 45.181 45.100 0.136 0.000 0.502 33 F N -0.048 119.924 119.950 0.037 0.000 2.126 33 F HA 0.045 4.566 4.527 -0.011 0.000 0.299 33 F C 2.128 177.917 175.800 -0.018 0.000 1.096 33 F CA 2.038 60.039 58.000 0.002 0.000 1.255 33 F CB 0.044 39.073 39.000 0.048 0.000 0.997 33 F HN 0.223 nan 8.300 nan 0.000 0.479 34 L N -0.656 120.647 121.223 0.133 0.000 2.221 34 L HA -0.023 4.310 4.340 -0.011 0.000 0.202 34 L C 2.282 179.142 176.870 -0.016 0.000 1.074 34 L CA 0.830 55.692 54.840 0.037 0.000 0.795 34 L CB -0.620 41.517 42.059 0.129 0.000 0.960 34 L HN 0.006 nan 8.230 nan 0.000 0.458 35 E N 0.313 120.527 120.200 0.022 0.000 2.110 35 E HA -0.192 4.151 4.350 -0.011 0.000 0.193 35 E C 0.506 177.100 176.600 -0.011 0.000 0.988 35 E CA 1.196 57.605 56.400 0.015 0.000 0.804 35 E CB 0.060 29.783 29.700 0.037 0.000 0.745 35 E HN 0.407 nan 8.360 nan 0.000 0.458 36 D N -0.048 120.336 120.400 -0.027 0.000 2.388 36 D HA 0.174 4.807 4.640 -0.011 0.000 0.221 36 D C -0.309 175.931 176.300 -0.102 0.000 1.133 36 D CA -0.013 53.961 54.000 -0.044 0.000 0.831 36 D CB 0.205 40.995 40.800 -0.017 0.000 0.962 36 D HN 0.062 nan 8.370 nan 0.000 0.502 37 A N 0.503 123.239 122.820 -0.139 0.000 2.445 37 A HA 0.282 4.595 4.320 -0.011 0.000 0.242 37 A C 0.267 177.773 177.584 -0.129 0.000 1.075 37 A CA 0.080 52.001 52.037 -0.194 0.000 0.777 37 A CB 0.517 19.379 19.000 -0.230 0.000 1.013 37 A HN 0.121 nan 8.150 nan 0.000 0.493 38 Q N -0.205 119.514 119.800 -0.135 0.000 2.337 38 Q HA 0.620 4.954 4.340 -0.011 0.000 0.270 38 Q C -1.055 174.890 176.000 -0.093 0.000 1.043 38 Q CA -0.398 55.349 55.803 -0.093 0.000 0.794 38 Q CB 2.074 30.763 28.738 -0.081 0.000 1.281 38 Q HN 1.107 nan 8.270 nan 0.000 0.446 39 A N 3.898 126.676 122.820 -0.069 0.000 2.466 39 A HA 0.596 4.909 4.320 -0.011 0.000 0.284 39 A C -1.509 176.050 177.584 -0.041 0.000 1.049 39 A CA -0.783 51.219 52.037 -0.058 0.000 0.760 39 A CB 1.023 19.989 19.000 -0.057 0.000 1.274 39 A HN 0.746 nan 8.150 nan 0.000 0.412 40 N N 0.938 119.617 118.700 -0.035 0.000 2.328 40 N HA 0.649 5.383 4.740 -0.011 0.000 0.299 40 N C -1.730 173.773 175.510 -0.011 0.000 1.179 40 N CA -0.563 52.468 53.050 -0.033 0.000 0.793 40 N CB 2.443 40.902 38.487 -0.048 0.000 1.366 40 N HN 0.520 nan 8.380 nan 0.000 0.493 41 L N 0.979 122.202 121.223 -0.001 0.000 2.372 41 L HA 0.433 4.766 4.340 -0.011 0.000 0.274 41 L C -0.720 176.167 176.870 0.028 0.000 0.988 41 L CA -0.175 54.689 54.840 0.040 0.000 0.833 41 L CB 1.361 43.470 42.059 0.083 0.000 1.236 41 L HN 0.447 nan 8.230 nan 0.000 0.410 42 T N 6.291 120.859 114.554 0.024 0.000 2.749 42 T HA 0.537 4.880 4.350 -0.011 0.000 0.287 42 T C -0.072 174.619 174.700 -0.014 0.000 0.970 42 T CA -0.260 61.836 62.100 -0.005 0.000 0.980 42 T CB 0.549 69.408 68.868 -0.016 0.000 0.924 42 T HN 0.407 nan 8.240 nan 0.000 0.456 43 L N 4.062 125.274 121.223 -0.018 0.000 2.275 43 L HA 0.613 4.946 4.340 -0.011 0.000 0.288 43 L C 0.458 177.273 176.870 -0.091 0.000 1.046 43 L CA -0.651 54.107 54.840 -0.138 0.000 0.805 43 L CB 0.950 42.966 42.059 -0.072 0.000 1.193 43 L HN 0.467 nan 8.230 nan 0.000 0.426 44 R N 2.684 123.096 120.500 -0.146 0.000 2.507 44 R HA 0.271 4.604 4.340 -0.011 0.000 0.298 44 R C -1.054 175.248 176.300 0.004 0.000 1.087 44 R CA -0.527 55.553 56.100 -0.033 0.000 0.917 44 R CB 1.092 31.401 30.300 0.014 0.000 1.173 44 R HN 0.599 nan 8.270 nan 0.000 0.472 45 N N 3.793 122.528 118.700 0.058 0.000 2.422 45 N HA 0.227 4.960 4.740 -0.011 0.000 0.266 45 N C -1.737 173.953 175.510 0.301 0.000 1.007 45 N CA -0.238 52.907 53.050 0.157 0.000 0.941 45 N CB 0.649 39.237 38.487 0.168 0.000 1.115 45 N HN 0.493 nan 8.380 nan 0.000 0.492 46 F N 4.644 124.749 119.950 0.257 0.000 2.500 46 F HA 0.304 4.824 4.527 -0.011 0.000 0.349 46 F C -1.337 174.749 175.800 0.477 0.000 1.127 46 F CA -1.105 57.065 58.000 0.284 0.000 0.998 46 F CB 0.598 39.707 39.000 0.183 0.000 1.237 46 F HN 0.413 nan 8.300 nan 0.000 0.439 47 Y N 6.923 127.587 120.300 0.607 0.000 2.323 47 Y HA 0.476 5.020 4.550 -0.011 0.000 0.331 47 Y C -1.877 174.298 175.900 0.459 0.000 1.092 47 Y CA -1.407 56.905 58.100 0.352 0.000 1.150 47 Y CB 1.198 39.564 38.460 -0.157 0.000 1.200 47 Y HN 0.519 nan 8.280 nan 0.000 0.472 48 F N 7.297 126.993 119.950 -0.424 0.000 2.612 48 F HA 0.372 4.892 4.527 -0.011 0.000 0.332 48 F C -1.296 174.125 175.800 -0.631 0.000 1.167 48 F CA -0.673 57.117 58.000 -0.350 0.000 0.970 48 F CB 0.773 39.671 39.000 -0.169 0.000 1.234 48 F HN 0.547 nan 8.300 nan 0.000 0.453 49 N N 5.549 123.855 118.700 -0.656 0.000 2.569 49 N HA 0.249 4.983 4.740 -0.011 0.000 0.254 49 N C -1.332 173.977 175.510 -0.334 0.000 1.004 49 N CA -0.458 52.348 53.050 -0.407 0.000 0.904 49 N CB 1.178 39.455 38.487 -0.350 0.000 1.165 49 N HN 0.740 nan 8.380 nan 0.000 0.513 50 R N 3.048 123.399 120.500 -0.248 0.000 2.215 50 R HA 0.255 4.588 4.340 -0.011 0.000 0.337 50 R C -0.679 175.338 176.300 -0.471 0.000 1.010 50 R CA -0.595 55.256 56.100 -0.415 0.000 0.871 50 R CB 0.090 30.053 30.300 -0.561 0.000 1.134 50 R HN 0.385 nan 8.270 nan 0.000 0.477 51 N N 4.648 123.170 118.700 -0.296 0.000 2.415 51 N HA 0.070 4.804 4.740 -0.011 0.000 0.246 51 N C -1.216 174.197 175.510 -0.161 0.000 1.078 51 N CA -0.322 52.618 53.050 -0.184 0.000 0.942 51 N CB 0.284 38.745 38.487 -0.043 0.000 1.140 51 N HN 0.268 nan 8.380 nan 0.000 0.501 52 F N 1.604 121.607 119.950 0.088 0.000 2.538 52 F HA 0.123 4.643 4.527 -0.011 0.000 0.371 52 F C 1.942 177.798 175.800 0.092 0.000 1.087 52 F CA -0.013 58.062 58.000 0.125 0.000 1.250 52 F CB 0.890 39.935 39.000 0.075 0.000 1.110 52 F HN 0.416 nan 8.300 nan 0.000 0.570 53 T N 1.832 116.546 114.554 0.267 0.000 3.182 53 T HA 0.167 4.510 4.350 -0.011 0.000 0.277 53 T C -0.195 174.575 174.700 0.116 0.000 1.013 53 T CA -0.152 62.037 62.100 0.148 0.000 0.900 53 T CB -0.782 68.148 68.868 0.103 0.000 1.098 53 T HN 0.406 nan 8.240 nan 0.000 0.543 54 N N 1.819 120.600 118.700 0.136 0.000 2.284 54 N HA 0.486 5.219 4.740 -0.011 0.000 0.300 54 N C -2.172 173.375 175.510 0.060 0.000 1.047 54 N CA -1.953 51.145 53.050 0.079 0.000 0.821 54 N CB 2.575 41.100 38.487 0.063 0.000 1.337 54 N HN -0.018 nan 8.380 nan 0.000 0.482 55 P HA 0.169 nan 4.420 nan 0.000 0.261 55 P C 0.454 177.759 177.300 0.009 0.000 1.268 55 P CA 0.314 63.430 63.100 0.027 0.000 0.833 55 P CB 0.484 32.198 31.700 0.024 0.000 1.231 56 T N -0.821 113.735 114.554 0.002 0.000 3.055 56 T HA 0.002 4.345 4.350 -0.011 0.000 0.265 56 T C 0.855 175.535 174.700 -0.034 0.000 1.111 56 T CA 0.634 62.726 62.100 -0.013 0.000 1.118 56 T CB -0.025 68.837 68.868 -0.011 0.000 0.909 56 T HN 0.112 nan 8.240 nan 0.000 0.501 57 K N 1.069 121.443 120.400 -0.044 0.000 2.227 57 K HA 0.547 4.860 4.320 -0.011 0.000 0.280 57 K C 1.054 177.599 176.600 -0.092 0.000 1.041 57 K CA -0.395 55.828 56.287 -0.106 0.000 0.905 57 K CB 1.066 33.457 32.500 -0.181 0.000 1.068 57 K HN 0.034 nan 8.250 nan 0.000 0.470 58 A N 4.017 126.774 122.820 -0.106 0.000 1.832 58 A HA -0.133 4.180 4.320 -0.011 0.000 0.214 58 A C 0.863 178.416 177.584 -0.052 0.000 1.200 58 A CA 0.959 52.956 52.037 -0.067 0.000 0.610 58 A CB -0.402 18.558 19.000 -0.066 0.000 0.842 58 A HN 0.821 nan 8.150 nan 0.000 0.444 59 Q N 0.160 119.906 119.800 -0.091 0.000 2.255 59 Q HA 0.243 4.577 4.340 -0.011 0.000 0.280 59 Q C 1.107 177.147 176.000 0.067 0.000 1.068 59 Q CA 0.214 55.997 55.803 -0.033 0.000 0.911 59 Q CB 0.788 29.483 28.738 -0.070 0.000 1.157 59 Q HN 0.417 nan 8.270 nan 0.000 0.380 60 G N 4.390 113.275 108.800 0.141 0.000 2.430 60 G HA2 -0.109 3.844 3.960 -0.011 0.000 0.216 60 G HA3 -0.109 3.844 3.960 -0.011 0.000 0.216 60 G C -0.034 175.068 174.900 0.336 0.000 1.146 60 G CA 0.523 45.749 45.100 0.210 0.000 0.793 60 G HN 0.635 nan 8.290 nan 0.000 0.537 61 K N -1.531 119.038 120.400 0.282 0.000 2.536 61 K HA 0.712 5.026 4.320 -0.011 0.000 0.269 61 K C -1.870 174.821 176.600 0.150 0.000 0.965 61 K CA -0.893 55.474 56.287 0.133 0.000 0.860 61 K CB 1.903 34.422 32.500 0.031 0.000 1.423 61 K HN 0.033 nan 8.250 nan 0.000 0.438 62 A N 1.726 124.551 122.820 0.009 0.000 2.285 62 A HA 0.380 4.694 4.320 -0.011 0.000 0.310 62 A C -1.091 176.492 177.584 -0.002 0.000 1.266 62 A CA -0.505 51.546 52.037 0.023 0.000 0.832 62 A CB 0.696 19.701 19.000 0.008 0.000 1.163 62 A HN 0.747 nan 8.150 nan 0.000 0.499 63 E N 2.429 122.634 120.200 0.008 0.000 2.241 63 E HA 0.514 4.858 4.350 -0.011 0.000 0.263 63 E C -1.197 175.430 176.600 0.045 0.000 0.882 63 E CA -0.163 56.245 56.400 0.013 0.000 0.769 63 E CB 1.326 31.052 29.700 0.044 0.000 1.185 63 E HN 0.769 nan 8.360 nan 0.000 0.415 64 E N 2.640 122.873 120.200 0.055 0.000 2.392 64 E HA 0.378 4.722 4.350 -0.011 0.000 0.279 64 E C -1.932 174.852 176.600 0.307 0.000 0.964 64 E CA -0.863 55.612 56.400 0.125 0.000 0.777 64 E CB 1.727 31.417 29.700 -0.017 0.000 1.249 64 E HN 0.323 nan 8.360 nan 0.000 0.449 65 W N 2.670 124.049 121.300 0.133 0.000 2.968 65 W HA 0.444 5.097 4.660 -0.011 0.000 0.337 65 W C -1.263 175.328 176.519 0.119 0.000 1.060 65 W CA -0.540 56.934 57.345 0.215 0.000 1.240 65 W CB 1.204 30.819 29.460 0.257 0.000 1.370 65 W HN 0.530 nan 8.180 nan 0.000 0.459 66 T N 1.682 116.393 114.554 0.262 0.000 2.901 66 T HA 0.718 5.062 4.350 -0.011 0.000 0.293 66 T C -1.154 173.527 174.700 -0.032 0.000 1.084 66 T CA -0.722 61.398 62.100 0.033 0.000 1.008 66 T CB 2.501 71.403 68.868 0.055 0.000 1.170 66 T HN 0.293 nan 8.240 nan 0.000 0.509 67 Q N 0.357 120.093 119.800 -0.106 0.000 2.337 67 Q HA 0.732 5.065 4.340 -0.011 0.000 0.270 67 Q C -1.512 174.379 176.000 -0.182 0.000 1.043 67 Q CA -0.299 55.402 55.803 -0.170 0.000 0.794 67 Q CB 2.192 30.808 28.738 -0.202 0.000 1.281 67 Q HN 0.872 nan 8.270 nan 0.000 0.446 68 S N 2.681 118.184 115.700 -0.328 0.000 2.588 68 S HA 0.744 5.208 4.470 -0.011 0.000 0.275 68 S C -1.552 172.769 174.600 -0.466 0.000 1.130 68 S CA -0.523 57.542 58.200 -0.225 0.000 0.855 68 S CB 0.777 63.932 63.200 -0.073 0.000 1.116 68 S HN 0.491 nan 8.310 nan 0.000 0.472 69 F N 1.497 121.458 119.950 0.017 0.000 2.553 69 F HA 0.547 5.067 4.527 -0.011 0.000 0.335 69 F C -0.494 175.322 175.800 0.028 0.000 1.148 69 F CA -0.553 57.475 58.000 0.048 0.000 0.963 69 F CB 0.828 39.884 39.000 0.094 0.000 1.217 69 F HN 0.273 nan 8.300 nan 0.000 0.441 70 I N 4.957 125.604 120.570 0.128 0.000 2.359 70 I HA 0.248 4.412 4.170 -0.011 0.000 0.284 70 I C -0.962 175.195 176.117 0.067 0.000 1.018 70 I CA -0.822 60.523 61.300 0.075 0.000 1.173 70 I CB 1.410 39.430 38.000 0.034 0.000 1.326 70 I HN 0.356 nan 8.210 nan 0.000 0.462 71 L N 7.012 128.272 121.223 0.061 0.000 2.268 71 L HA 0.414 4.748 4.340 -0.011 0.000 0.289 71 L C -0.501 176.376 176.870 0.012 0.000 1.064 71 L CA 0.295 55.156 54.840 0.035 0.000 0.824 71 L CB 0.501 42.576 42.059 0.028 0.000 1.202 71 L HN 0.415 nan 8.230 nan 0.000 0.433 72 D N 5.070 125.470 120.400 0.001 0.000 2.460 72 D HA 0.532 5.166 4.640 -0.011 0.000 0.232 72 D C -1.087 175.192 176.300 -0.035 0.000 1.079 72 D CA -0.125 53.869 54.000 -0.010 0.000 0.864 72 D CB 1.407 42.206 40.800 -0.003 0.000 1.048 72 D HN 0.674 nan 8.370 nan 0.000 0.523 73 A N 4.281 127.069 122.820 -0.054 0.000 2.285 73 A HA 0.528 4.841 4.320 -0.011 0.000 0.310 73 A C -0.280 177.223 177.584 -0.136 0.000 1.266 73 A CA -0.733 51.250 52.037 -0.090 0.000 0.832 73 A CB 0.670 19.619 19.000 -0.086 0.000 1.163 73 A HN 0.395 nan 8.150 nan 0.000 0.499 74 K N 2.009 122.313 120.400 -0.160 0.000 2.358 74 K HA 0.485 4.798 4.320 -0.011 0.000 0.260 74 K C 0.180 176.596 176.600 -0.307 0.000 0.956 74 K CA -0.382 55.773 56.287 -0.221 0.000 0.834 74 K CB 1.929 34.328 32.500 -0.168 0.000 1.102 74 K HN 0.799 nan 8.250 nan 0.000 0.431 75 S N 1.278 116.706 115.700 -0.454 0.000 2.645 75 S HA 0.480 4.943 4.470 -0.011 0.000 0.266 75 S C 0.626 174.887 174.600 -0.567 0.000 1.258 75 S CA -0.643 57.170 58.200 -0.646 0.000 0.990 75 S CB 1.185 63.698 63.200 -1.146 0.000 0.967 75 S HN 0.625 nan 8.310 nan 0.000 0.556 76 G N -0.406 108.100 108.800 -0.492 0.000 2.563 76 G HA2 0.534 4.487 3.960 -0.011 0.000 0.283 76 G HA3 0.534 4.487 3.960 -0.011 0.000 0.283 76 G C -0.958 173.728 174.900 -0.358 0.000 1.309 76 G CA -0.903 44.008 45.100 -0.315 0.000 1.022 76 G HN 0.555 nan 8.290 nan 0.000 0.501 77 F N -0.120 119.847 119.950 0.028 0.000 2.379 77 F HA 0.366 4.887 4.527 -0.011 0.000 0.332 77 F C 1.428 177.327 175.800 0.166 0.000 1.096 77 F CA -0.479 57.581 58.000 0.099 0.000 1.105 77 F CB 1.435 40.471 39.000 0.061 0.000 1.189 77 F HN 0.430 nan 8.300 nan 0.000 0.515 78 T N 0.200 115.010 114.554 0.426 0.000 2.926 78 T HA 0.160 4.503 4.350 -0.011 0.000 0.307 78 T C -0.174 174.664 174.700 0.230 0.000 1.059 78 T CA -0.946 61.340 62.100 0.310 0.000 1.122 78 T CB 0.397 69.436 68.868 0.285 0.000 0.972 78 T HN 0.513 nan 8.240 nan 0.000 0.545 79 Q N 1.183 121.080 119.800 0.162 0.000 2.364 79 Q HA 0.490 4.823 4.340 -0.011 0.000 0.267 79 Q C 0.856 176.909 176.000 0.089 0.000 0.999 79 Q CA 0.501 56.372 55.803 0.114 0.000 0.886 79 Q CB 0.705 29.495 28.738 0.087 0.000 1.243 79 Q HN 1.196 nan 8.270 nan 0.000 0.415 80 G N 0.455 109.294 108.800 0.066 0.000 2.373 80 G HA2 -0.207 3.747 3.960 -0.011 0.000 0.634 80 G HA3 -0.207 3.747 3.960 -0.011 0.000 0.634 80 G C 0.439 175.358 174.900 0.031 0.000 1.267 80 G CA -0.297 44.830 45.100 0.044 0.000 1.008 80 G HN 0.493 nan 8.290 nan 0.000 0.497 81 T N -0.730 113.836 114.554 0.020 0.000 2.684 81 T HA 0.042 4.385 4.350 -0.011 0.000 0.267 81 T C 1.265 175.965 174.700 0.000 0.000 1.036 81 T CA 1.942 64.045 62.100 0.005 0.000 1.148 81 T CB -0.210 68.660 68.868 0.003 0.000 0.863 81 T HN 1.107 nan 8.240 nan 0.000 0.436 82 V N 1.597 121.524 119.914 0.021 0.000 2.350 82 V HA 0.662 4.776 4.120 -0.011 0.000 0.285 82 V C 0.493 176.641 176.094 0.089 0.000 1.014 82 V CA -1.046 61.273 62.300 0.032 0.000 0.831 82 V CB 1.109 32.956 31.823 0.040 0.000 1.000 82 V HN 0.426 nan 8.190 nan 0.000 0.433 83 G N 3.234 112.087 108.800 0.090 0.000 2.389 83 G HA2 0.638 4.592 3.960 -0.011 0.000 0.317 83 G HA3 0.638 4.592 3.960 -0.011 0.000 0.317 83 G C -1.337 173.847 174.900 0.474 0.000 1.137 83 G CA -0.359 44.891 45.100 0.250 0.000 0.870 83 G HN 0.548 nan 8.290 nan 0.000 0.496 84 F N 1.328 121.506 119.950 0.380 0.000 2.546 84 F HA 0.802 5.323 4.527 -0.011 0.000 0.320 84 F C 0.233 176.245 175.800 0.354 0.000 1.076 84 F CA -0.311 57.908 58.000 0.366 0.000 0.928 84 F CB 2.280 41.397 39.000 0.194 0.000 1.189 84 F HN 0.800 nan 8.300 nan 0.000 0.465 85 G N 4.118 112.499 108.800 -0.700 0.000 2.687 85 G HA2 0.561 4.515 3.960 -0.011 0.000 0.291 85 G HA3 0.561 4.515 3.960 -0.011 0.000 0.291 85 G C -2.251 172.230 174.900 -0.698 0.000 1.420 85 G CA -0.994 43.742 45.100 -0.606 0.000 0.796 85 G HN 0.807 nan 8.290 nan 0.000 0.485 86 M N 1.099 120.459 119.600 -0.400 0.000 2.271 86 M HA 0.395 4.868 4.480 -0.011 0.000 0.285 86 M C -1.941 174.147 176.300 -0.353 0.000 1.059 86 M CA -0.732 54.358 55.300 -0.349 0.000 0.940 86 M CB 2.173 34.723 32.600 -0.084 0.000 1.636 86 M HN 0.424 nan 8.290 nan 0.000 0.460 87 D N 3.613 123.813 120.400 -0.333 0.000 2.192 87 D HA 0.578 5.211 4.640 -0.011 0.000 0.246 87 D C -0.942 175.247 176.300 -0.184 0.000 1.042 87 D CA -0.184 53.675 54.000 -0.235 0.000 0.847 87 D CB 2.341 43.033 40.800 -0.181 0.000 1.186 87 D HN 0.304 nan 8.370 nan 0.000 0.461 88 V N 2.110 121.948 119.914 -0.127 0.000 2.540 88 V HA 0.363 4.476 4.120 -0.011 0.000 0.302 88 V C -0.658 175.415 176.094 -0.035 0.000 1.035 88 V CA -0.850 61.402 62.300 -0.081 0.000 0.873 88 V CB 1.936 33.715 31.823 -0.074 0.000 0.992 88 V HN 0.307 nan 8.190 nan 0.000 0.428 89 L N 4.516 125.736 121.223 -0.005 0.000 2.324 89 L HA 0.777 5.110 4.340 -0.011 0.000 0.274 89 L C 0.491 177.366 176.870 0.009 0.000 1.012 89 L CA 0.111 54.960 54.840 0.015 0.000 0.859 89 L CB 1.058 43.146 42.059 0.048 0.000 1.224 89 L HN 0.754 nan 8.230 nan 0.000 0.429 90 G N 6.048 114.853 108.800 0.008 0.000 2.377 90 G HA2 0.577 4.530 3.960 -0.011 0.000 0.316 90 G HA3 0.577 4.530 3.960 -0.011 0.000 0.316 90 G C -1.017 173.901 174.900 0.031 0.000 1.115 90 G CA -0.349 44.757 45.100 0.011 0.000 0.952 90 G HN 0.459 nan 8.290 nan 0.000 0.441 91 L N 2.674 123.910 121.223 0.021 0.000 2.376 91 L HA 0.542 4.875 4.340 -0.011 0.000 0.275 91 L C -1.269 175.624 176.870 0.039 0.000 0.987 91 L CA -1.082 53.760 54.840 0.003 0.000 0.828 91 L CB 2.173 44.194 42.059 -0.064 0.000 1.249 91 L HN 0.554 nan 8.230 nan 0.000 0.409 92 Y N 2.334 122.571 120.300 -0.104 0.000 2.482 92 Y HA 0.556 5.099 4.550 -0.011 0.000 0.334 92 Y C -1.035 174.851 175.900 -0.024 0.000 1.091 92 Y CA -0.677 57.352 58.100 -0.118 0.000 1.027 92 Y CB 2.302 40.725 38.460 -0.062 0.000 1.306 92 Y HN 0.497 nan 8.280 nan 0.000 0.446 93 S N 6.557 121.763 115.700 -0.822 0.000 2.575 93 S HA 0.803 5.267 4.470 -0.011 0.000 0.278 93 S C -1.818 172.510 174.600 -0.454 0.000 1.139 93 S CA -0.697 57.231 58.200 -0.453 0.000 0.954 93 S CB 0.589 63.641 63.200 -0.246 0.000 1.054 93 S HN 0.881 nan 8.310 nan 0.000 0.483 94 L N 2.100 123.188 121.223 -0.225 0.000 2.342 94 L HA 0.747 5.080 4.340 -0.011 0.000 0.271 94 L C -0.409 176.428 176.870 -0.056 0.000 1.008 94 L CA -1.008 53.760 54.840 -0.120 0.000 0.818 94 L CB 1.348 43.371 42.059 -0.060 0.000 1.296 94 L HN 0.640 nan 8.230 nan 0.000 0.427 95 K N 2.143 122.522 120.400 -0.035 0.000 2.276 95 K HA 0.384 4.697 4.320 -0.011 0.000 0.283 95 K C -0.113 176.452 176.600 -0.058 0.000 1.044 95 K CA -0.364 55.906 56.287 -0.028 0.000 0.944 95 K CB 1.009 33.502 32.500 -0.011 0.000 1.012 95 K HN 0.897 nan 8.250 nan 0.000 0.472 96 L N 1.790 122.964 121.223 -0.082 0.000 2.537 96 L HA 0.262 4.596 4.340 -0.011 0.000 0.224 96 L C 0.044 176.965 176.870 0.085 0.000 1.065 96 L CA -0.060 54.674 54.840 -0.176 0.000 0.860 96 L CB 0.370 41.973 42.059 -0.759 0.000 1.086 96 L HN 0.717 nan 8.230 nan 0.000 0.482 97 D N -0.728 119.807 120.400 0.224 0.000 2.769 97 D HA 0.521 5.154 4.640 -0.011 0.000 0.219 97 D C -0.859 175.559 176.300 0.196 0.000 1.245 97 D CA 0.467 54.630 54.000 0.273 0.000 0.801 97 D CB 2.199 43.279 40.800 0.468 0.000 1.598 97 D HN 0.111 nan 8.370 nan 0.000 0.485 98 G N 0.619 109.496 108.800 0.128 0.000 3.400 98 G HA2 0.526 4.479 3.960 -0.011 0.000 0.679 98 G HA3 0.526 4.479 3.960 -0.011 0.000 0.679 98 G C -0.129 174.791 174.900 0.034 0.000 1.239 98 G CA -0.153 44.990 45.100 0.072 0.000 1.049 98 G HN 0.724 nan 8.290 nan 0.000 0.539 99 G N 0.231 109.045 108.800 0.022 0.000 3.211 99 G HA2 1.108 5.061 3.960 -0.011 0.000 0.167 99 G HA3 1.108 5.061 3.960 -0.011 0.000 0.167 99 G C 0.124 175.019 174.900 -0.009 0.000 1.212 99 G CA 0.722 45.824 45.100 0.003 0.000 0.928 99 G HN 1.609 nan 8.290 nan 0.000 0.607 100 K N -1.622 118.770 120.400 -0.013 0.000 2.095 100 K HA 0.713 5.026 4.320 -0.011 0.000 0.252 100 K C 1.011 177.606 176.600 -0.010 0.000 0.977 100 K CA 0.399 56.674 56.287 -0.020 0.000 0.900 100 K CB 0.767 33.251 32.500 -0.027 0.000 1.060 100 K HN 2.390 nan 8.250 nan 0.000 0.449 101 G N -0.721 108.071 108.800 -0.013 0.000 2.475 101 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.209 101 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.209 101 G C 0.756 175.660 174.900 0.006 0.000 1.127 101 G CA 1.380 46.477 45.100 -0.005 0.000 0.681 101 G HN 1.957 nan 8.290 nan 0.000 0.517 102 T N -0.916 113.646 114.554 0.013 0.000 3.584 102 T HA 0.680 5.024 4.350 -0.011 0.000 0.259 102 T C 0.700 175.410 174.700 0.016 0.000 1.009 102 T CA 0.919 63.038 62.100 0.030 0.000 1.103 102 T CB 0.672 69.567 68.868 0.044 0.000 1.099 102 T HN 1.493 nan 8.240 nan 0.000 0.539 103 G N -0.252 108.541 108.800 -0.011 0.000 2.828 103 G HA2 0.640 4.593 3.960 -0.011 0.000 0.244 103 G HA3 0.640 4.593 3.960 -0.011 0.000 0.244 103 G C 0.736 175.598 174.900 -0.062 0.000 1.365 103 G CA -0.621 44.449 45.100 -0.050 0.000 1.041 103 G HN 1.285 nan 8.290 nan 0.000 0.560 104 G N -2.201 106.524 108.800 -0.125 0.000 2.154 104 G HA2 -0.147 3.806 3.960 -0.011 0.000 0.186 104 G HA3 -0.147 3.806 3.960 -0.011 0.000 0.186 104 G C 1.154 175.901 174.900 -0.254 0.000 1.000 104 G CA 1.151 46.162 45.100 -0.148 0.000 0.664 104 G HN 1.657 nan 8.290 nan 0.000 0.513 105 T N -2.549 111.774 114.554 -0.385 0.000 3.023 105 T HA 0.200 4.544 4.350 -0.011 0.000 0.266 105 T C 1.470 175.721 174.700 -0.749 0.000 1.093 105 T CA 1.712 63.339 62.100 -0.789 0.000 1.129 105 T CB -0.177 68.057 68.868 -1.057 0.000 0.899 105 T HN 0.989 nan 8.240 nan 0.000 0.491 106 Q N -0.694 118.815 119.800 -0.485 0.000 2.342 106 Q HA -0.160 4.174 4.340 -0.011 0.000 0.196 106 Q C 1.210 176.963 176.000 -0.412 0.000 0.629 106 Q CA 0.937 56.503 55.803 -0.395 0.000 1.365 106 Q CB -2.227 26.322 28.738 -0.314 0.000 1.406 106 Q HN 0.512 nan 8.270 nan 0.000 0.840 107 L N 0.115 121.034 121.223 -0.507 0.000 2.349 107 L HA -0.059 4.275 4.340 -0.011 0.000 0.220 107 L C 0.850 177.523 176.870 -0.328 0.000 1.130 107 L CA 1.174 55.769 54.840 -0.410 0.000 0.791 107 L CB -0.048 41.755 42.059 -0.427 0.000 0.918 107 L HN 0.174 nan 8.230 nan 0.000 0.444 108 L N -1.565 119.398 121.223 -0.434 0.000 2.434 108 L HA 0.417 4.751 4.340 -0.011 0.000 0.260 108 L C -2.448 174.064 176.870 -0.596 0.000 0.983 108 L CA -1.987 52.484 54.840 -0.615 0.000 0.820 108 L CB 2.334 44.164 42.059 -0.381 0.000 1.361 108 L HN -0.316 nan 8.230 nan 0.000 0.410 109 P HA 0.177 nan 4.420 nan 0.000 0.267 109 P C -0.998 176.122 177.300 -0.299 0.000 1.200 109 P CA 0.066 62.896 63.100 -0.449 0.000 0.772 109 P CB 0.481 31.939 31.700 -0.405 0.000 0.855 110 L N 0.127 121.219 121.223 -0.218 0.000 2.332 110 L HA 0.552 4.885 4.340 -0.011 0.000 0.269 110 L C 1.272 178.066 176.870 -0.126 0.000 1.016 110 L CA -0.894 53.851 54.840 -0.158 0.000 0.809 110 L CB 0.593 42.567 42.059 -0.141 0.000 1.280 110 L HN 0.337 nan 8.230 nan 0.000 0.447 117 A N 1.282 124.022 122.820 -0.134 0.000 2.483 117 A HA 0.259 4.572 4.320 -0.011 0.000 0.238 117 A C 0.983 178.535 177.584 -0.053 0.000 1.070 117 A CA 0.335 52.323 52.037 -0.082 0.000 0.770 117 A CB 0.192 19.138 19.000 -0.090 0.000 1.008 117 A HN 0.574 nan 8.150 nan 0.000 0.497 118 D N 0.171 120.565 120.400 -0.010 0.000 2.149 118 D HA -0.022 4.611 4.640 -0.011 0.000 0.201 118 D C 0.234 176.546 176.300 0.020 0.000 0.972 118 D CA 1.857 55.860 54.000 0.004 0.000 0.835 118 D CB -0.070 40.742 40.800 0.019 0.000 0.966 118 D HN 0.800 nan 8.370 nan 0.000 0.476 119 N N -0.765 117.969 118.700 0.057 0.000 2.732 119 N HA 0.505 5.238 4.740 -0.011 0.000 0.259 119 N C -1.003 174.655 175.510 0.246 0.000 1.402 119 N CA -0.969 52.131 53.050 0.083 0.000 0.829 119 N CB 1.302 39.782 38.487 -0.011 0.000 1.495 119 N HN 0.064 nan 8.380 nan 0.000 0.511 120 F N -3.763 116.107 119.950 -0.133 0.000 2.817 120 F HA 0.902 5.422 4.527 -0.011 0.000 0.317 120 F C -0.301 175.505 175.800 0.009 0.000 1.168 120 F CA -0.534 57.446 58.000 -0.034 0.000 0.911 120 F CB 1.200 40.165 39.000 -0.059 0.000 1.337 120 F HN 0.917 nan 8.300 nan 0.000 0.464 121 G N 1.077 109.768 108.800 -0.181 0.000 2.359 121 G HA2 0.528 4.481 3.960 -0.011 0.000 0.293 121 G HA3 0.528 4.481 3.960 -0.011 0.000 0.293 121 G C -2.271 172.606 174.900 -0.039 0.000 1.300 121 G CA -0.625 44.328 45.100 -0.244 0.000 0.888 121 G HN 1.341 nan 8.290 nan 0.000 0.541 122 R N -1.761 118.717 120.500 -0.037 0.000 2.741 122 R HA 0.731 5.064 4.340 -0.011 0.000 0.274 122 R C -1.976 174.321 176.300 -0.006 0.000 1.029 122 R CA -1.029 55.068 56.100 -0.006 0.000 0.880 122 R CB 1.371 31.669 30.300 -0.003 0.000 1.264 122 R HN 1.050 nan 8.270 nan 0.000 0.465 123 L N 0.747 121.972 121.223 0.004 0.000 2.287 123 L HA 0.679 5.013 4.340 -0.011 0.000 0.287 123 L C -0.462 176.420 176.870 0.021 0.000 1.022 123 L CA 0.091 54.934 54.840 0.006 0.000 0.814 123 L CB 1.807 43.869 42.059 0.004 0.000 1.217 123 L HN 0.846 nan 8.230 nan 0.000 0.420 124 G N 5.208 114.021 108.800 0.023 0.000 2.468 124 G HA2 0.565 4.519 3.960 -0.011 0.000 0.315 124 G HA3 0.565 4.519 3.960 -0.011 0.000 0.315 124 G C -1.216 173.701 174.900 0.029 0.000 1.203 124 G CA -0.352 44.777 45.100 0.048 0.000 0.962 124 G HN 0.480 nan 8.290 nan 0.000 0.476 125 V N 1.345 121.270 119.914 0.018 0.000 2.532 125 V HA 0.836 4.950 4.120 -0.011 0.000 0.295 125 V C 0.394 176.420 176.094 -0.113 0.000 1.041 125 V CA -0.552 61.686 62.300 -0.103 0.000 0.926 125 V CB 1.365 33.095 31.823 -0.155 0.000 0.992 125 V HN 1.046 nan 8.190 nan 0.000 0.457 126 A N 3.864 126.511 122.820 -0.289 0.000 2.449 126 A HA 0.917 5.231 4.320 -0.011 0.000 0.302 126 A C -1.309 175.943 177.584 -0.553 0.000 1.048 126 A CA -0.455 51.442 52.037 -0.232 0.000 0.708 126 A CB 1.225 20.200 19.000 -0.041 0.000 1.274 126 A HN 0.571 nan 8.150 nan 0.000 0.410 127 F N 1.095 121.034 119.950 -0.018 0.000 2.470 127 F HA 0.694 5.214 4.527 -0.011 0.000 0.329 127 F C 0.663 176.393 175.800 -0.117 0.000 1.072 127 F CA -0.315 57.636 58.000 -0.082 0.000 0.989 127 F CB 2.178 41.239 39.000 0.103 0.000 1.193 127 F HN 0.616 nan 8.300 nan 0.000 0.481 128 K N 0.874 121.261 120.400 -0.022 0.000 2.523 128 K HA 0.929 5.242 4.320 -0.011 0.000 0.257 128 K C -1.904 174.848 176.600 0.252 0.000 0.932 128 K CA -1.116 55.214 56.287 0.070 0.000 0.812 128 K CB 2.311 34.822 32.500 0.018 0.000 1.326 128 K HN 0.694 nan 8.250 nan 0.000 0.433 129 A N 2.201 125.193 122.820 0.286 0.000 2.401 129 A HA 0.732 5.045 4.320 -0.011 0.000 0.310 129 A C -1.254 176.347 177.584 0.028 0.000 1.075 129 A CA -0.969 51.227 52.037 0.265 0.000 0.746 129 A CB 1.749 20.879 19.000 0.216 0.000 1.277 129 A HN 0.802 nan 8.150 nan 0.000 0.425 130 R N 1.904 122.296 120.500 -0.180 0.000 2.473 130 R HA 0.533 4.866 4.340 -0.011 0.000 0.303 130 R C -2.205 173.969 176.300 -0.209 0.000 1.002 130 R CA -0.566 55.293 56.100 -0.402 0.000 0.884 130 R CB 1.134 30.805 30.300 -1.048 0.000 1.173 130 R HN 0.645 nan 8.270 nan 0.000 0.464 131 L N 4.136 125.279 121.223 -0.132 0.000 2.313 131 L HA 0.428 4.762 4.340 -0.011 0.000 0.283 131 L C 0.624 177.441 176.870 -0.088 0.000 1.013 131 L CA 0.991 55.781 54.840 -0.083 0.000 0.816 131 L CB 1.359 43.391 42.059 -0.045 0.000 1.236 131 L HN 0.970 nan 8.230 nan 0.000 0.419 132 S N 4.102 119.756 115.700 -0.076 0.000 4.157 132 S HA -0.368 4.095 4.470 -0.011 0.000 0.542 132 S C 0.787 175.341 174.600 -0.077 0.000 1.864 132 S CA 1.992 60.154 58.200 -0.063 0.000 4.245 132 S CB -1.013 62.160 63.200 -0.045 0.000 0.266 132 S HN 0.850 nan 8.310 nan 0.000 0.457 133 Q N 1.317 121.076 119.800 -0.069 0.000 2.115 133 Q HA 0.486 4.819 4.340 -0.011 0.000 0.249 133 Q C -0.934 175.020 176.000 -0.077 0.000 0.830 133 Q CA 0.261 56.022 55.803 -0.069 0.000 1.104 133 Q CB 1.446 30.158 28.738 -0.043 0.000 1.207 133 Q HN 0.528 nan 8.270 nan 0.000 0.464 134 T N 0.524 115.025 114.554 -0.089 0.000 2.812 134 T HA 0.478 4.822 4.350 -0.011 0.000 0.282 134 T C -0.629 174.014 174.700 -0.095 0.000 0.990 134 T CA -0.603 61.448 62.100 -0.081 0.000 0.960 134 T CB 1.482 70.312 68.868 -0.063 0.000 0.948 134 T HN 0.047 nan 8.240 nan 0.000 0.438 135 E N 1.645 121.801 120.200 -0.072 0.000 2.207 135 E HA 0.663 5.007 4.350 -0.011 0.000 0.270 135 E C -0.960 175.637 176.600 -0.005 0.000 0.927 135 E CA -0.947 55.423 56.400 -0.050 0.000 0.799 135 E CB 2.297 31.990 29.700 -0.012 0.000 1.172 135 E HN 0.237 nan 8.360 nan 0.000 0.404 136 V N 2.141 122.066 119.914 0.019 0.000 2.628 136 V HA 0.450 4.563 4.120 -0.011 0.000 0.306 136 V C -0.462 175.640 176.094 0.012 0.000 1.045 136 V CA -0.763 61.553 62.300 0.027 0.000 0.905 136 V CB 1.851 33.700 31.823 0.043 0.000 0.997 136 V HN 0.566 nan 8.190 nan 0.000 0.436 137 K N 3.088 123.452 120.400 -0.059 0.000 2.601 137 K HA 0.705 5.018 4.320 -0.011 0.000 0.249 137 K C -1.457 175.028 176.600 -0.190 0.000 0.966 137 K CA -0.481 55.669 56.287 -0.228 0.000 0.827 137 K CB 1.962 34.136 32.500 -0.543 0.000 1.178 137 K HN 0.648 nan 8.250 nan 0.000 0.437 138 V N 0.722 120.653 119.914 0.028 0.000 2.656 138 V HA 1.011 5.125 4.120 -0.011 0.000 0.307 138 V C 0.250 176.569 176.094 0.374 0.000 1.051 138 V CA 0.336 62.782 62.300 0.242 0.000 0.893 138 V CB 0.835 32.795 31.823 0.228 0.000 0.999 138 V HN 1.020 nan 8.190 nan 0.000 0.426 139 G N 3.159 112.262 108.800 0.505 0.000 2.204 139 G HA2 0.093 4.046 3.960 -0.011 0.000 0.153 139 G HA3 0.093 4.046 3.960 -0.011 0.000 0.153 139 G C -0.796 174.467 174.900 0.605 0.000 1.295 139 G CA 0.073 45.465 45.100 0.487 0.000 1.257 139 G HN 1.268 nan 8.290 nan 0.000 0.495 140 E N 0.034 120.551 120.200 0.528 0.000 2.224 140 E HA 0.612 4.956 4.350 -0.011 0.000 0.265 140 E C -0.669 176.256 176.600 0.541 0.000 0.878 140 E CA -0.889 55.769 56.400 0.430 0.000 0.759 140 E CB 1.452 31.283 29.700 0.218 0.000 1.164 140 E HN 0.950 nan 8.360 nan 0.000 0.414 141 W N 3.284 124.670 121.300 0.143 0.000 2.871 141 W HA 0.430 5.083 4.660 -0.011 0.000 0.416 141 W C -1.713 174.858 176.519 0.088 0.000 1.108 141 W CA -1.051 56.355 57.345 0.101 0.000 1.179 141 W CB 0.946 30.476 29.460 0.116 0.000 1.479 141 W HN 0.295 nan 8.180 nan 0.000 0.598 142 M N 4.834 124.513 119.600 0.131 0.000 2.208 142 M HA 0.330 4.803 4.480 -0.011 0.000 0.352 142 M C -2.455 173.825 176.300 -0.034 0.000 1.137 142 M CA -1.735 53.558 55.300 -0.012 0.000 1.091 142 M CB 0.691 33.330 32.600 0.064 0.000 1.309 142 M HN 0.134 nan 8.290 nan 0.000 0.408 143 P HA 0.144 nan 4.420 nan 0.000 0.280 143 P C -0.703 176.501 177.300 -0.161 0.000 1.244 143 P CA -0.193 62.781 63.100 -0.209 0.000 0.784 143 P CB 0.953 32.277 31.700 -0.627 0.000 0.913 144 V N 2.319 122.204 119.914 -0.048 0.000 2.315 144 V HA 0.466 4.580 4.120 -0.011 0.000 0.265 144 V C -0.549 175.458 176.094 -0.146 0.000 1.019 144 V CA -0.491 61.755 62.300 -0.089 0.000 0.824 144 V CB 0.095 31.910 31.823 -0.014 0.000 1.072 144 V HN 0.251 nan 8.190 nan 0.000 0.448 145 L N 4.242 125.286 121.223 -0.298 0.000 2.330 145 L HA 0.612 4.946 4.340 -0.011 0.000 0.271 145 L C -1.545 174.998 176.870 -0.545 0.000 1.013 145 L CA -2.018 52.520 54.840 -0.502 0.000 0.816 145 L CB 2.527 44.191 42.059 -0.660 0.000 1.287 145 L HN 0.167 nan 8.230 nan 0.000 0.435 146 P HA -0.104 nan 4.420 nan 0.000 0.222 146 P C 0.873 177.886 177.300 -0.479 0.000 1.147 146 P CA 0.923 63.683 63.100 -0.566 0.000 0.790 146 P CB 0.104 31.436 31.700 -0.614 0.000 0.780 147 I N -5.227 115.035 120.570 -0.514 0.000 4.018 147 I HA 0.316 4.479 4.170 -0.011 0.000 0.337 147 I C 0.420 176.416 176.117 -0.201 0.000 1.327 147 I CA -0.112 61.076 61.300 -0.188 0.000 1.100 147 I CB -0.243 37.783 38.000 0.043 0.000 1.025 147 I HN -0.258 nan 8.210 nan 0.000 0.396 148 L N 1.440 122.424 121.223 -0.397 0.000 2.549 148 L HA 0.480 4.814 4.340 -0.011 0.000 0.260 148 L C -0.679 175.904 176.870 -0.478 0.000 1.109 148 L CA -0.292 54.217 54.840 -0.553 0.000 0.900 148 L CB 0.639 42.132 42.059 -0.945 0.000 1.119 148 L HN 0.154 nan 8.230 nan 0.000 0.471 149 R N 2.353 122.675 120.500 -0.297 0.000 2.233 149 R HA 0.522 4.856 4.340 -0.011 0.000 0.334 149 R C -0.436 175.798 176.300 -0.109 0.000 1.037 149 R CA -0.276 55.709 56.100 -0.192 0.000 0.920 149 R CB 0.891 31.116 30.300 -0.124 0.000 1.137 149 R HN 0.600 nan 8.270 nan 0.000 0.492 150 S N 2.648 118.292 115.700 -0.094 0.000 2.537 150 S HA -0.062 4.402 4.470 -0.011 0.000 0.286 150 S C -0.128 174.473 174.600 0.001 0.000 1.299 150 S CA 0.004 58.205 58.200 0.002 0.000 1.067 150 S CB 0.611 63.809 63.200 -0.003 0.000 0.864 150 S HN 0.535 nan 8.310 nan 0.000 0.494 151 D N 1.249 121.659 120.400 0.015 0.000 2.264 151 D HA 0.094 4.727 4.640 -0.011 0.000 0.250 151 D C -0.734 175.585 176.300 0.031 0.000 1.113 151 D CA -0.145 53.872 54.000 0.029 0.000 0.871 151 D CB 0.926 41.752 40.800 0.043 0.000 1.167 151 D HN 0.415 nan 8.370 nan 0.000 0.447 152 D N 2.087 122.519 120.400 0.052 0.000 2.957 152 D HA 0.265 4.899 4.640 -0.011 0.000 0.352 152 D C 0.850 177.219 176.300 0.114 0.000 1.352 152 D CA -0.479 53.562 54.000 0.069 0.000 0.831 152 D CB 0.144 40.980 40.800 0.059 0.000 1.147 152 D HN 0.512 nan 8.370 nan 0.000 0.467 153 G N 0.350 109.226 108.800 0.125 0.000 3.189 153 G HA2 0.051 4.004 3.960 -0.011 0.000 0.225 153 G HA3 0.051 4.004 3.960 -0.011 0.000 0.225 153 G C 1.034 176.097 174.900 0.272 0.000 1.159 153 G CA -0.075 45.141 45.100 0.193 0.000 0.763 153 G HN 0.030 nan 8.290 nan 0.000 0.549 154 R N -0.895 119.705 120.500 0.167 0.000 2.956 154 R HA 0.396 4.729 4.340 -0.011 0.000 0.106 154 R C 1.529 177.831 176.300 0.003 0.000 0.710 154 R CA -0.164 55.875 56.100 -0.102 0.000 0.468 154 R CB -0.719 29.434 30.300 -0.245 0.000 0.593 154 R HN 0.031 nan 8.270 nan 0.000 0.339 155 S N 0.710 116.371 115.700 -0.065 0.000 2.348 155 S HA 0.233 4.697 4.470 -0.011 0.000 0.219 155 S C 0.695 175.347 174.600 0.086 0.000 1.033 155 S CA 0.746 58.986 58.200 0.067 0.000 0.974 155 S CB 0.099 63.377 63.200 0.129 0.000 0.868 155 S HN 0.185 nan 8.310 nan 0.000 0.459 156 L N 2.015 123.287 121.223 0.081 0.000 2.401 156 L HA 0.489 4.822 4.340 -0.011 0.000 0.266 156 L C -2.673 174.211 176.870 0.023 0.000 0.991 156 L CA -2.525 52.321 54.840 0.010 0.000 0.818 156 L CB 2.070 44.050 42.059 -0.131 0.000 1.321 156 L HN -0.027 nan 8.230 nan 0.000 0.413 157 P HA -0.002 nan 4.420 nan 0.000 0.272 157 P C -1.211 176.073 177.300 -0.027 0.000 1.230 157 P CA -0.401 62.702 63.100 0.005 0.000 0.788 157 P CB 0.771 32.476 31.700 0.009 0.000 0.949 158 Q N 0.763 120.535 119.800 -0.046 0.000 2.352 158 Q HA 0.296 4.629 4.340 -0.011 0.000 0.260 158 Q C -0.394 175.518 176.000 -0.148 0.000 0.976 158 Q CA 0.102 55.832 55.803 -0.121 0.000 0.881 158 Q CB 0.306 28.973 28.738 -0.117 0.000 1.235 158 Q HN 0.596 nan 8.270 nan 0.000 0.419 159 T N 0.040 114.439 114.554 -0.259 0.000 2.896 159 T HA 0.695 5.038 4.350 -0.011 0.000 0.297 159 T C -0.890 173.521 174.700 -0.481 0.000 1.108 159 T CA -0.712 61.249 62.100 -0.232 0.000 1.004 159 T CB 0.876 69.676 68.868 -0.113 0.000 1.159 159 T HN 0.424 nan 8.240 nan 0.000 0.499 160 F N -0.547 119.165 119.950 -0.397 0.000 2.603 160 F HA 0.791 5.312 4.527 -0.011 0.000 0.317 160 F C 0.739 176.409 175.800 -0.217 0.000 1.066 160 F CA -1.031 56.715 58.000 -0.422 0.000 0.941 160 F CB 1.889 40.316 39.000 -0.956 0.000 1.291 160 F HN 0.949 nan 8.300 nan 0.000 0.472 161 R N 0.790 121.418 120.500 0.214 0.000 2.387 161 R HA 0.880 5.214 4.340 -0.011 0.000 0.314 161 R C -0.236 176.355 176.300 0.485 0.000 0.958 161 R CA -0.228 56.053 56.100 0.302 0.000 0.846 161 R CB 0.811 31.242 30.300 0.219 0.000 1.147 161 R HN 1.285 nan 8.270 nan 0.000 0.447 162 G N -0.542 108.560 108.800 0.503 0.000 2.474 162 G HA2 0.645 4.598 3.960 -0.011 0.000 0.234 162 G HA3 0.645 4.598 3.960 -0.011 0.000 0.234 162 G C -0.364 174.776 174.900 0.400 0.000 1.204 162 G CA 0.284 45.571 45.100 0.311 0.000 0.939 162 G HN 1.454 nan 8.290 nan 0.000 0.491 163 G N -0.931 107.967 108.800 0.163 0.000 2.706 163 G HA2 0.644 4.597 3.960 -0.011 0.000 0.297 163 G HA3 0.644 4.597 3.960 -0.011 0.000 0.297 163 G C -1.573 173.434 174.900 0.178 0.000 1.403 163 G CA -0.093 45.170 45.100 0.271 0.000 0.954 163 G HN 0.579 nan 8.290 nan 0.000 0.500 164 Q N 0.416 120.354 119.800 0.230 0.000 2.340 164 Q HA 0.614 4.948 4.340 -0.011 0.000 0.276 164 Q C -1.713 174.357 176.000 0.116 0.000 1.048 164 Q CA -0.850 55.089 55.803 0.226 0.000 0.832 164 Q CB 2.924 31.998 28.738 0.561 0.000 1.373 164 Q HN 0.667 nan 8.270 nan 0.000 0.409 165 I N 1.785 122.403 120.570 0.080 0.000 2.441 165 I HA 0.579 4.743 4.170 -0.011 0.000 0.295 165 I C -1.368 174.783 176.117 0.057 0.000 0.994 165 I CA -0.262 61.065 61.300 0.044 0.000 1.144 165 I CB 2.059 40.057 38.000 -0.003 0.000 1.314 165 I HN 0.581 nan 8.210 nan 0.000 0.445 166 T N 5.220 119.776 114.554 0.002 0.000 2.840 166 T HA 0.319 4.663 4.350 -0.011 0.000 0.287 166 T C -0.820 173.800 174.700 -0.133 0.000 0.991 166 T CA -0.510 61.524 62.100 -0.110 0.000 0.964 166 T CB 1.262 70.098 68.868 -0.054 0.000 0.954 166 T HN 0.546 nan 8.240 nan 0.000 0.438 167 S N 2.439 118.027 115.700 -0.187 0.000 2.519 167 S HA 0.496 4.959 4.470 -0.011 0.000 0.309 167 S C -0.313 174.214 174.600 -0.121 0.000 1.100 167 S CA -0.819 57.306 58.200 -0.124 0.000 1.059 167 S CB 0.632 63.775 63.200 -0.095 0.000 1.008 167 S HN 0.637 nan 8.310 nan 0.000 0.478 168 K N 3.207 123.560 120.400 -0.078 0.000 3.045 168 K HA 0.293 4.606 4.320 -0.011 0.000 0.211 168 K C 1.429 178.014 176.600 -0.024 0.000 1.141 168 K CA 0.143 56.405 56.287 -0.043 0.000 1.036 168 K CB 0.537 33.020 32.500 -0.028 0.000 0.851 168 K HN 0.722 nan 8.250 nan 0.000 0.462 169 E N 1.116 121.298 120.200 -0.030 0.000 2.028 169 E HA -0.051 4.292 4.350 -0.011 0.000 0.191 169 E C 0.705 177.301 176.600 -0.007 0.000 0.988 169 E CA 0.939 57.325 56.400 -0.022 0.000 0.799 169 E CB -0.289 29.393 29.700 -0.030 0.000 0.755 169 E HN 0.311 nan 8.360 nan 0.000 0.447 170 I N 0.768 121.337 120.570 -0.002 0.000 2.472 170 I HA 0.461 4.624 4.170 -0.011 0.000 0.290 170 I C 0.599 176.746 176.117 0.050 0.000 1.016 170 I CA -0.797 60.512 61.300 0.014 0.000 1.348 170 I CB 1.818 39.816 38.000 -0.004 0.000 1.417 170 I HN 0.336 nan 8.210 nan 0.000 0.521 171 A N 4.501 127.360 122.820 0.066 0.000 2.492 171 A HA 0.461 4.775 4.320 -0.011 0.000 0.254 171 A C 1.214 178.902 177.584 0.172 0.000 1.091 171 A CA 0.525 52.618 52.037 0.093 0.000 0.768 171 A CB -0.383 18.665 19.000 0.079 0.000 1.028 171 A HN 1.219 nan 8.150 nan 0.000 0.498 172 G N 0.695 109.586 108.800 0.152 0.000 2.225 172 G HA2 -0.169 3.784 3.960 -0.011 0.000 0.254 172 G HA3 -0.169 3.784 3.960 -0.011 0.000 0.254 172 G C 0.039 175.109 174.900 0.283 0.000 0.988 172 G CA 0.515 45.725 45.100 0.185 0.000 0.625 172 G HN 1.453 nan 8.290 nan 0.000 0.527 173 L N 2.324 123.696 121.223 0.248 0.000 2.272 173 L HA 0.767 5.101 4.340 -0.011 0.000 0.289 173 L C -0.089 176.833 176.870 0.088 0.000 1.032 173 L CA -0.194 54.772 54.840 0.210 0.000 0.810 173 L CB 1.847 43.974 42.059 0.114 0.000 1.205 173 L HN 0.065 nan 8.230 nan 0.000 0.422 174 T N 6.403 121.004 114.554 0.079 0.000 2.791 174 T HA 0.545 4.889 4.350 -0.011 0.000 0.288 174 T C -0.296 174.324 174.700 -0.132 0.000 0.999 174 T CA -0.315 61.755 62.100 -0.050 0.000 0.952 174 T CB 0.617 69.486 68.868 0.002 0.000 0.938 174 T HN 0.377 nan 8.240 nan 0.000 0.444 175 L N 3.836 124.921 121.223 -0.231 0.000 2.309 175 L HA 0.607 4.940 4.340 -0.011 0.000 0.282 175 L C -1.041 175.652 176.870 -0.295 0.000 1.036 175 L CA -0.990 53.740 54.840 -0.183 0.000 0.806 175 L CB 1.016 43.010 42.059 -0.108 0.000 1.220 175 L HN 0.629 nan 8.230 nan 0.000 0.429 176 Y N 0.599 120.871 120.300 -0.047 0.000 2.462 176 Y HA 0.739 5.282 4.550 -0.011 0.000 0.346 176 Y C 0.436 176.345 175.900 0.015 0.000 0.976 176 Y CA -0.833 57.316 58.100 0.083 0.000 1.044 176 Y CB 2.570 41.160 38.460 0.217 0.000 1.230 176 Y HN 0.544 nan 8.280 nan 0.000 0.455 177 G N 0.340 109.195 108.800 0.091 0.000 2.766 177 G HA2 0.615 4.568 3.960 -0.011 0.000 0.297 177 G HA3 0.615 4.568 3.960 -0.011 0.000 0.297 177 G C -1.047 173.553 174.900 -0.499 0.000 1.431 177 G CA -0.306 44.654 45.100 -0.233 0.000 1.042 177 G HN 0.959 nan 8.290 nan 0.000 0.542 178 G N -0.533 107.645 108.800 -1.036 0.000 2.430 178 G HA2 0.652 4.606 3.960 -0.011 0.000 0.300 178 G HA3 0.652 4.606 3.960 -0.011 0.000 0.300 178 G C -1.808 172.703 174.900 -0.649 0.000 1.330 178 G CA -0.402 44.201 45.100 -0.829 0.000 0.813 178 G HN 0.822 nan 8.290 nan 0.000 0.487 179 Q N -0.730 118.866 119.800 -0.339 0.000 2.320 179 Q HA 0.672 5.006 4.340 -0.011 0.000 0.272 179 Q C -2.065 173.808 176.000 -0.212 0.000 1.023 179 Q CA -0.688 55.050 55.803 -0.109 0.000 0.855 179 Q CB 2.085 30.790 28.738 -0.055 0.000 1.367 179 Q HN 0.370 nan 8.270 nan 0.000 0.406 180 F N 1.695 121.849 119.950 0.339 0.000 2.532 180 F HA 0.554 5.074 4.527 -0.011 0.000 0.321 180 F C 0.877 176.815 175.800 0.229 0.000 1.089 180 F CA -0.594 57.550 58.000 0.240 0.000 0.926 180 F CB 1.959 41.011 39.000 0.087 0.000 1.168 180 F HN 0.626 nan 8.300 nan 0.000 0.459 181 R N 1.013 121.741 120.500 0.379 0.000 2.342 181 R HA 0.582 4.915 4.340 -0.011 0.000 0.204 181 R C -0.296 176.128 176.300 0.207 0.000 0.882 181 R CA 0.086 56.334 56.100 0.247 0.000 1.041 181 R CB 0.978 31.389 30.300 0.185 0.000 1.188 181 R HN 0.603 nan 8.270 nan 0.000 0.598 182 A N 0.881 123.830 122.820 0.215 0.000 2.469 182 A HA 0.589 4.902 4.320 -0.011 0.000 0.299 182 A C -1.505 176.097 177.584 0.029 0.000 1.098 182 A CA -0.643 51.458 52.037 0.107 0.000 0.737 182 A CB 1.634 20.672 19.000 0.063 0.000 1.312 182 A HN 0.098 nan 8.150 nan 0.000 0.414 183 N N -0.004 118.594 118.700 -0.170 0.000 2.225 183 N HA 0.553 5.286 4.740 -0.011 0.000 0.298 183 N C -1.518 173.724 175.510 -0.447 0.000 1.076 183 N CA -0.109 52.580 53.050 -0.601 0.000 0.792 183 N CB 2.174 40.305 38.487 -0.593 0.000 1.498 183 N HN 0.504 nan 8.380 nan 0.000 0.474 184 S N 3.490 118.866 115.700 -0.541 0.000 2.653 184 S HA 0.546 5.010 4.470 -0.011 0.000 0.272 184 S C -2.711 171.700 174.600 -0.315 0.000 1.221 184 S CA -1.270 56.745 58.200 -0.309 0.000 1.149 184 S CB 0.359 63.438 63.200 -0.202 0.000 1.029 184 S HN 0.430 nan 8.310 nan 0.000 0.481 185 P HA 0.124 nan 4.420 nan 0.000 0.272 185 P C 0.823 178.057 177.300 -0.109 0.000 1.248 185 P CA -0.357 62.626 63.100 -0.196 0.000 0.799 185 P CB 0.421 32.021 31.700 -0.167 0.000 0.997 186 R N 1.315 121.769 120.500 -0.075 0.000 2.148 186 R HA -0.089 4.245 4.340 -0.011 0.000 0.227 186 R C 0.247 176.562 176.300 0.025 0.000 1.103 186 R CA 1.632 57.725 56.100 -0.012 0.000 0.983 186 R CB -0.888 29.401 30.300 -0.019 0.000 0.874 186 R HN 0.399 nan 8.270 nan 0.000 0.451 187 D N 0.399 120.753 120.400 -0.076 0.000 2.706 187 D HA 0.142 4.776 4.640 -0.011 0.000 0.236 187 D C -0.744 175.448 176.300 -0.181 0.000 1.231 187 D CA -0.312 53.576 54.000 -0.186 0.000 0.828 187 D CB 0.069 40.724 40.800 -0.242 0.000 1.015 187 D HN 0.087 nan 8.370 nan 0.000 0.484 188 D N -1.176 119.220 120.400 -0.006 0.000 2.803 188 D HA 0.189 4.823 4.640 -0.011 0.000 0.218 188 D C -0.012 176.384 176.300 0.160 0.000 1.245 188 D CA -0.483 53.526 54.000 0.015 0.000 0.821 188 D CB 2.249 43.013 40.800 -0.061 0.000 1.626 188 D HN -0.162 nan 8.370 nan 0.000 0.487 189 S N 0.063 115.862 115.700 0.165 0.000 2.470 189 S HA 0.071 4.534 4.470 -0.011 0.000 0.222 189 S C 0.984 175.611 174.600 0.044 0.000 1.024 189 S CA 0.019 58.302 58.200 0.138 0.000 0.931 189 S CB 0.117 63.408 63.200 0.151 0.000 0.791 189 S HN 0.595 nan 8.310 nan 0.000 0.513 190 S N 1.300 117.009 115.700 0.015 0.000 2.707 190 S HA 0.601 5.064 4.470 -0.011 0.000 0.276 190 S C -0.277 174.299 174.600 -0.039 0.000 1.179 190 S CA -0.700 57.495 58.200 -0.008 0.000 0.992 190 S CB 0.493 63.686 63.200 -0.012 0.000 1.030 190 S HN 0.037 nan 8.310 nan 0.000 0.554 191 M N 1.741 121.320 119.600 -0.034 0.000 2.364 191 M HA 0.595 5.068 4.480 -0.011 0.000 0.334 191 M C -0.255 176.022 176.300 -0.039 0.000 1.107 191 M CA -0.203 55.066 55.300 -0.051 0.000 0.988 191 M CB 1.553 34.142 32.600 -0.019 0.000 1.673 191 M HN 0.913 nan 8.290 nan 0.000 0.441 192 S N 0.864 116.530 115.700 -0.057 0.000 2.671 192 S HA 0.504 4.968 4.470 -0.011 0.000 0.277 192 S C -1.533 173.050 174.600 -0.027 0.000 1.165 192 S CA -0.684 57.490 58.200 -0.044 0.000 0.822 192 S CB 1.575 64.735 63.200 -0.068 0.000 1.150 192 S HN 0.640 nan 8.310 nan 0.000 0.479 193 D N 1.757 122.152 120.400 -0.009 0.000 2.341 193 D HA 0.357 4.990 4.640 -0.011 0.000 0.245 193 D C -0.022 176.286 176.300 0.013 0.000 1.106 193 D CA 0.265 54.277 54.000 0.020 0.000 0.905 193 D CB 0.622 41.439 40.800 0.029 0.000 1.202 193 D HN 0.443 nan 8.370 nan 0.000 0.426 194 M N 0.642 120.275 119.600 0.056 0.000 2.291 194 M HA 0.282 4.755 4.480 -0.011 0.000 0.324 194 M C 0.422 176.765 176.300 0.071 0.000 1.148 194 M CA -0.056 55.286 55.300 0.069 0.000 1.104 194 M CB 1.162 33.851 32.600 0.148 0.000 1.483 194 M HN 0.391 nan 8.290 nan 0.000 0.467 195 S N 1.167 116.909 115.700 0.070 0.000 2.638 195 S HA 0.604 5.067 4.470 -0.011 0.000 0.274 195 S C -0.820 173.860 174.600 0.134 0.000 1.157 195 S CA -1.222 57.033 58.200 0.091 0.000 0.826 195 S CB 1.417 64.638 63.200 0.035 0.000 1.139 195 S HN 0.828 nan 8.310 nan 0.000 0.474 196 M N 2.253 121.967 119.600 0.189 0.000 2.188 196 M HA 0.398 4.872 4.480 -0.011 0.000 0.354 196 M C -0.901 175.482 176.300 0.139 0.000 1.342 196 M CA -0.587 54.849 55.300 0.227 0.000 1.117 196 M CB -0.021 32.737 32.600 0.263 0.000 1.670 196 M HN 0.740 nan 8.290 nan 0.000 0.466 197 F N 5.298 125.230 119.950 -0.031 0.000 2.579 197 F HA 0.157 4.678 4.527 -0.010 0.000 0.397 197 F C 1.279 177.049 175.800 -0.050 0.000 1.027 197 F CA 2.184 60.144 58.000 -0.067 0.000 1.217 197 F CB 0.098 39.021 39.000 -0.128 0.000 0.986 197 F HN 0.906 nan 8.300 nan 0.000 0.551 198 G N 4.135 112.881 108.800 -0.090 0.000 2.159 198 G HA2 -0.322 3.631 3.960 -0.011 0.000 0.256 198 G HA3 -0.322 3.631 3.960 -0.011 0.000 0.256 198 G C 0.330 175.231 174.900 0.001 0.000 0.977 198 G CA 0.252 45.354 45.100 0.003 0.000 0.652 198 G HN 0.658 nan 8.290 nan 0.000 0.531 199 K N -0.185 120.211 120.400 -0.006 0.000 3.207 199 K HA 0.589 4.902 4.320 -0.011 0.000 0.166 199 K C 1.089 177.640 176.600 -0.081 0.000 1.079 199 K CA 0.204 56.509 56.287 0.030 0.000 0.818 199 K CB 0.748 33.381 32.500 0.221 0.000 0.967 199 K HN 0.366 nan 8.250 nan 0.000 0.594 200 A N 0.439 123.150 122.820 -0.183 0.000 2.235 200 A HA 0.099 4.412 4.320 -0.011 0.000 0.208 200 A C 1.826 179.239 177.584 -0.286 0.000 1.172 200 A CA 1.053 52.971 52.037 -0.199 0.000 0.786 200 A CB -0.109 18.776 19.000 -0.191 0.000 0.804 200 A HN 0.505 nan 8.150 nan 0.000 0.479 201 A N -0.736 121.757 122.820 -0.544 0.000 2.067 201 A HA 0.390 4.703 4.320 -0.011 0.000 0.217 201 A C 0.167 177.378 177.584 -0.621 0.000 1.156 201 A CA 0.343 51.960 52.037 -0.701 0.000 0.683 201 A CB -0.213 18.174 19.000 -1.021 0.000 0.808 201 A HN 0.367 nan 8.150 nan 0.000 0.455 202 F N 0.617 120.563 119.950 -0.006 0.000 2.426 202 F HA 0.527 5.047 4.527 -0.011 0.000 0.348 202 F C 0.525 176.330 175.800 0.009 0.000 1.124 202 F CA -0.874 57.129 58.000 0.005 0.000 1.008 202 F CB 1.383 40.392 39.000 0.015 0.000 1.139 202 F HN 0.019 nan 8.300 nan 0.000 0.452 203 T N -1.324 113.331 114.554 0.168 0.000 2.926 203 T HA 0.835 5.178 4.350 -0.011 0.000 0.289 203 T C -0.667 174.089 174.700 0.094 0.000 1.054 203 T CA -1.027 61.133 62.100 0.100 0.000 1.015 203 T CB 1.989 70.887 68.868 0.050 0.000 1.167 203 T HN 0.610 nan 8.240 nan 0.000 0.526 204 S N -0.142 115.607 115.700 0.080 0.000 2.537 204 S HA 0.459 4.922 4.470 -0.011 0.000 0.271 204 S C -1.395 173.257 174.600 0.086 0.000 1.148 204 S CA -0.547 57.696 58.200 0.073 0.000 0.868 204 S CB 1.596 64.832 63.200 0.059 0.000 1.115 204 S HN 0.947 nan 8.310 nan 0.000 0.461 205 D N 2.059 122.508 120.400 0.082 0.000 2.462 205 D HA 0.267 4.900 4.640 -0.011 0.000 0.221 205 D C -0.081 176.292 176.300 0.120 0.000 1.173 205 D CA -0.268 53.791 54.000 0.099 0.000 0.831 205 D CB 0.204 41.050 40.800 0.077 0.000 1.001 205 D HN 0.229 nan 8.370 nan 0.000 0.499 206 R N 0.703 121.276 120.500 0.122 0.000 2.502 206 R HA 0.345 4.679 4.340 -0.011 0.000 0.298 206 R C -1.756 174.646 176.300 0.170 0.000 1.018 206 R CA -0.685 55.492 56.100 0.129 0.000 0.899 206 R CB 1.115 31.452 30.300 0.061 0.000 1.181 206 R HN 0.132 nan 8.270 nan 0.000 0.444 207 F N 4.105 124.114 119.950 0.098 0.000 2.427 207 F HA 0.446 4.966 4.527 -0.011 0.000 0.348 207 F C -0.590 175.301 175.800 0.150 0.000 1.125 207 F CA -0.616 57.447 58.000 0.103 0.000 0.989 207 F CB 1.043 40.137 39.000 0.156 0.000 1.165 207 F HN 0.276 nan 8.300 nan 0.000 0.442 208 N N 6.861 125.346 118.700 -0.358 0.000 2.417 208 N HA 0.534 5.267 4.740 -0.011 0.000 0.300 208 N C -1.311 174.037 175.510 -0.270 0.000 1.102 208 N CA -0.250 52.662 53.050 -0.230 0.000 0.886 208 N CB 2.227 40.614 38.487 -0.166 0.000 1.203 208 N HN 0.613 nan 8.380 nan 0.000 0.496 209 F N -1.176 118.706 119.950 -0.114 0.000 2.654 209 F HA 0.617 5.137 4.527 -0.011 0.000 0.308 209 F C -1.424 174.469 175.800 0.155 0.000 1.108 209 F CA -1.020 57.016 58.000 0.061 0.000 0.957 209 F CB 1.493 40.685 39.000 0.320 0.000 1.309 209 F HN 0.173 nan 8.300 nan 0.000 0.446 210 Q N 0.880 120.902 119.800 0.371 0.000 2.340 210 Q HA 0.760 5.093 4.340 -0.011 0.000 0.276 210 Q C -0.783 175.288 176.000 0.118 0.000 1.048 210 Q CA -0.745 55.161 55.803 0.172 0.000 0.832 210 Q CB 2.658 31.421 28.738 0.043 0.000 1.373 210 Q HN 1.206 nan 8.270 nan 0.000 0.409 211 G N -0.003 108.693 108.800 -0.173 0.000 2.718 211 G HA2 0.808 4.761 3.960 -0.011 0.000 0.295 211 G HA3 0.808 4.761 3.960 -0.011 0.000 0.295 211 G C -1.783 172.844 174.900 -0.455 0.000 1.421 211 G CA -0.446 44.117 45.100 -0.895 0.000 0.902 211 G HN 0.619 nan 8.290 nan 0.000 0.501 212 A N 0.905 123.440 122.820 -0.476 0.000 2.375 212 A HA 0.812 5.125 4.320 -0.011 0.000 0.295 212 A C -0.763 176.802 177.584 -0.032 0.000 1.066 212 A CA -0.559 51.395 52.037 -0.139 0.000 0.722 212 A CB 1.546 20.491 19.000 -0.091 0.000 1.206 212 A HN 0.520 nan 8.150 nan 0.000 0.435 213 E N 1.236 121.521 120.200 0.142 0.000 2.185 213 E HA 0.328 4.672 4.350 -0.011 0.000 0.261 213 E C -1.953 174.811 176.600 0.274 0.000 0.879 213 E CA -0.458 56.083 56.400 0.235 0.000 0.756 213 E CB 2.005 31.911 29.700 0.343 0.000 1.152 213 E HN 0.570 nan 8.360 nan 0.000 0.416 214 Y N 2.767 123.147 120.300 0.134 0.000 2.402 214 Y HA 0.530 5.073 4.550 -0.012 0.000 0.332 214 Y C -0.913 175.124 175.900 0.228 0.000 0.960 214 Y CA -1.271 56.931 58.100 0.171 0.000 1.228 214 Y CB 0.709 39.272 38.460 0.172 0.000 1.120 214 Y HN 0.538 nan 8.280 nan 0.000 0.491 215 A N 7.639 130.394 122.820 -0.108 0.000 2.290 215 A HA 0.669 4.982 4.320 -0.011 0.000 0.310 215 A C -0.913 176.501 177.584 -0.283 0.000 1.202 215 A CA -0.380 51.539 52.037 -0.196 0.000 0.837 215 A CB -0.171 18.792 19.000 -0.062 0.000 1.139 215 A HN 0.847 nan 8.150 nan 0.000 0.509 216 F N 1.392 121.106 119.950 -0.393 0.000 3.305 216 F HA 0.771 5.291 4.527 -0.012 0.000 0.292 216 F C 1.327 177.065 175.800 -0.103 0.000 1.516 216 F CA -0.275 57.557 58.000 -0.280 0.000 1.010 216 F CB -0.419 38.384 39.000 -0.328 0.000 1.738 216 F HN 0.812 nan 8.300 nan 0.000 0.402 217 N N -0.003 118.804 118.700 0.179 0.000 1.075 217 N HA -0.298 4.436 4.740 -0.011 0.000 0.133 217 N C 0.426 175.963 175.510 0.045 0.000 0.564 217 N CA 2.811 55.922 53.050 0.102 0.000 0.891 217 N CB -2.438 36.081 38.487 0.053 0.000 1.364 217 N HN 1.502 nan 8.380 nan 0.000 0.547 218 D N -0.105 120.302 120.400 0.011 0.000 3.058 218 D HA 0.724 5.358 4.640 -0.011 0.000 0.272 218 D C 1.177 177.467 176.300 -0.015 0.000 1.350 218 D CA 1.431 55.434 54.000 0.006 0.000 0.863 218 D CB -1.232 39.574 40.800 0.010 0.000 1.064 218 D HN 2.136 nan 8.370 nan 0.000 0.488 219 K N -2.039 118.341 120.400 -0.034 0.000 3.230 219 K HA -0.084 4.230 4.320 -0.011 0.000 0.285 219 K C 1.423 177.978 176.600 -0.076 0.000 1.196 219 K CA 2.278 58.535 56.287 -0.051 0.000 0.838 219 K CB -3.199 29.290 32.500 -0.019 0.000 1.262 219 K HN 1.660 nan 8.250 nan 0.000 0.492 220 R N -0.474 119.964 120.500 -0.103 0.000 2.404 220 R HA 0.464 4.798 4.340 -0.011 0.000 0.237 220 R C 1.156 177.373 176.300 -0.138 0.000 0.907 220 R CA 1.273 57.303 56.100 -0.117 0.000 1.063 220 R CB 0.068 30.307 30.300 -0.101 0.000 1.134 220 R HN 0.909 nan 8.270 nan 0.000 0.529 221 T N 0.184 114.585 114.554 -0.255 0.000 2.886 221 T HA 0.518 4.862 4.350 -0.011 0.000 0.292 221 T C -1.274 173.088 174.700 -0.563 0.000 1.012 221 T CA -0.515 61.364 62.100 -0.368 0.000 0.982 221 T CB 1.752 70.263 68.868 -0.595 0.000 1.018 221 T HN 0.409 nan 8.240 nan 0.000 0.451 222 Q N 2.813 122.427 119.800 -0.309 0.000 2.359 222 Q HA 0.763 5.096 4.340 -0.011 0.000 0.274 222 Q C -1.544 174.434 176.000 -0.038 0.000 1.074 222 Q CA -0.978 54.721 55.803 -0.173 0.000 0.810 222 Q CB 1.727 30.441 28.738 -0.041 0.000 1.342 222 Q HN 0.838 nan 8.270 nan 0.000 0.427 223 I N -0.367 120.261 120.570 0.095 0.000 2.785 223 I HA 1.022 5.185 4.170 -0.011 0.000 0.302 223 I C -1.416 174.785 176.117 0.139 0.000 1.069 223 I CA -0.954 60.423 61.300 0.128 0.000 1.045 223 I CB 2.273 40.391 38.000 0.197 0.000 1.236 223 I HN 0.685 nan 8.210 nan 0.000 0.429 224 A N 4.871 127.731 122.820 0.066 0.000 2.572 224 A HA 0.848 5.161 4.320 -0.011 0.000 0.295 224 A C -1.957 175.619 177.584 -0.013 0.000 1.072 224 A CA -0.556 51.525 52.037 0.073 0.000 0.691 224 A CB 2.031 21.171 19.000 0.233 0.000 1.291 224 A HN 0.825 nan 8.150 nan 0.000 0.404 225 L N 0.645 121.845 121.223 -0.038 0.000 2.439 225 L HA 0.885 5.218 4.340 -0.011 0.000 0.270 225 L C -2.116 174.720 176.870 -0.057 0.000 0.972 225 L CA -0.177 54.653 54.840 -0.016 0.000 0.836 225 L CB 1.194 43.240 42.059 -0.021 0.000 1.255 225 L HN 0.724 nan 8.230 nan 0.000 0.404 226 W N 3.530 124.909 121.300 0.133 0.000 2.819 226 W HA 0.573 5.226 4.660 -0.012 0.000 0.337 226 W C -0.450 176.195 176.519 0.210 0.000 1.077 226 W CA -0.323 57.154 57.345 0.220 0.000 1.226 226 W CB 1.856 31.503 29.460 0.311 0.000 1.419 226 W HN 0.583 nan 8.180 nan 0.000 0.502 227 N N 1.466 120.414 118.700 0.413 0.000 2.342 227 N HA 0.769 5.502 4.740 -0.011 0.000 0.293 227 N C -1.583 174.096 175.510 0.281 0.000 1.026 227 N CA -0.409 52.816 53.050 0.291 0.000 0.857 227 N CB 1.489 40.079 38.487 0.171 0.000 1.256 227 N HN 0.492 nan 8.380 nan 0.000 0.484 228 A N 2.758 125.695 122.820 0.194 0.000 2.374 228 A HA 0.580 4.894 4.320 -0.011 0.000 0.305 228 A C -1.357 176.126 177.584 -0.167 0.000 1.053 228 A CA -0.730 51.306 52.037 -0.001 0.000 0.726 228 A CB 0.969 20.066 19.000 0.161 0.000 1.229 228 A HN 0.748 nan 8.150 nan 0.000 0.431 229 Q N 1.598 121.135 119.800 -0.438 0.000 2.309 229 Q HA 0.609 4.942 4.340 -0.011 0.000 0.270 229 Q C -1.277 174.387 176.000 -0.560 0.000 1.023 229 Q CA -0.813 54.736 55.803 -0.423 0.000 0.758 229 Q CB 1.936 30.540 28.738 -0.224 0.000 1.247 229 Q HN 0.537 nan 8.270 nan 0.000 0.455 230 L N 2.877 123.705 121.223 -0.659 0.000 2.401 230 L HA 0.251 4.584 4.340 -0.011 0.000 0.283 230 L C -0.178 176.546 176.870 -0.244 0.000 1.151 230 L CA 0.127 54.748 54.840 -0.366 0.000 0.942 230 L CB 0.211 41.965 42.059 -0.509 0.000 1.283 230 L HN 0.697 nan 8.230 nan 0.000 0.442 231 K N 4.495 124.819 120.400 -0.127 0.000 2.491 231 K HA -0.063 4.251 4.320 -0.011 0.000 0.279 231 K C 0.065 176.634 176.600 -0.051 0.000 1.026 231 K CA 0.658 56.895 56.287 -0.085 0.000 1.070 231 K CB 0.147 32.623 32.500 -0.041 0.000 0.887 231 K HN 0.751 nan 8.250 nan 0.000 0.481 232 D N 2.475 122.845 120.400 -0.051 0.000 3.041 232 D HA -0.215 4.418 4.640 -0.011 0.000 0.220 232 D C 0.360 176.642 176.300 -0.031 0.000 1.157 232 D CA 1.451 55.433 54.000 -0.031 0.000 0.876 232 D CB -0.849 39.944 40.800 -0.012 0.000 1.107 232 D HN 0.584 nan 8.370 nan 0.000 0.422 233 I N -1.743 118.797 120.570 -0.049 0.000 3.685 233 I HA 0.066 4.229 4.170 -0.011 0.000 0.258 233 I C 0.206 176.359 176.117 0.060 0.000 1.135 233 I CA -0.172 61.126 61.300 -0.003 0.000 1.436 233 I CB 0.536 38.556 38.000 0.034 0.000 1.670 233 I HN -0.008 nan 8.210 nan 0.000 0.424 234 Y N 0.241 120.525 120.300 -0.026 0.000 2.592 234 Y HA 0.713 5.256 4.550 -0.011 0.000 0.334 234 Y C -1.039 174.829 175.900 -0.054 0.000 1.136 234 Y CA -1.536 56.531 58.100 -0.054 0.000 1.042 234 Y CB 1.190 39.606 38.460 -0.073 0.000 1.325 234 Y HN -0.109 nan 8.280 nan 0.000 0.457 235 S N 2.620 118.435 115.700 0.191 0.000 2.503 235 S HA 0.663 5.126 4.470 -0.011 0.000 0.301 235 S C -1.511 173.213 174.600 0.206 0.000 1.087 235 S CA -0.428 57.839 58.200 0.111 0.000 1.042 235 S CB 1.615 64.840 63.200 0.041 0.000 1.043 235 S HN 0.890 nan 8.310 nan 0.000 0.489 236 Q N 2.028 121.957 119.800 0.214 0.000 2.309 236 Q HA 0.432 4.765 4.340 -0.011 0.000 0.273 236 Q C -2.000 174.155 176.000 0.258 0.000 1.040 236 Q CA -0.625 55.307 55.803 0.215 0.000 0.834 236 Q CB 1.704 30.620 28.738 0.296 0.000 1.345 236 Q HN 0.674 nan 8.270 nan 0.000 0.414 237 Q N 2.189 122.151 119.800 0.270 0.000 2.340 237 Q HA 0.554 4.887 4.340 -0.011 0.000 0.268 237 Q C -1.738 174.454 176.000 0.319 0.000 1.031 237 Q CA -0.321 55.662 55.803 0.301 0.000 0.804 237 Q CB 1.983 30.901 28.738 0.300 0.000 1.286 237 Q HN 0.508 nan 8.270 nan 0.000 0.448 238 F N 3.672 123.693 119.950 0.118 0.000 2.499 238 F HA 0.601 5.121 4.527 -0.010 0.000 0.333 238 F C -1.541 174.270 175.800 0.019 0.000 1.138 238 F CA -1.100 56.828 58.000 -0.121 0.000 0.945 238 F CB 0.767 39.636 39.000 -0.219 0.000 1.181 238 F HN 0.477 nan 8.300 nan 0.000 0.435 239 I N 5.438 125.711 120.570 -0.495 0.000 2.377 239 I HA 0.361 4.525 4.170 -0.011 0.000 0.293 239 I C -0.741 174.916 176.117 -0.766 0.000 0.987 239 I CA -0.738 60.285 61.300 -0.462 0.000 1.185 239 I CB 1.702 39.643 38.000 -0.098 0.000 1.341 239 I HN 0.531 nan 8.210 nan 0.000 0.455 240 N N 5.974 124.305 118.700 -0.615 0.000 2.260 240 N HA 0.611 5.344 4.740 -0.011 0.000 0.293 240 N C -1.846 173.589 175.510 -0.125 0.000 1.058 240 N CA -0.566 52.230 53.050 -0.423 0.000 0.824 240 N CB 2.167 40.386 38.487 -0.447 0.000 1.551 240 N HN 0.471 nan 8.380 nan 0.000 0.475 241 L N 4.357 125.550 121.223 -0.050 0.000 2.404 241 L HA 0.676 5.009 4.340 -0.011 0.000 0.272 241 L C -1.718 175.162 176.870 0.016 0.000 0.980 241 L CA -0.420 54.420 54.840 0.001 0.000 0.836 241 L CB 0.847 42.916 42.059 0.016 0.000 1.238 241 L HN 0.532 nan 8.230 nan 0.000 0.408 242 I N 4.825 125.407 120.570 0.020 0.000 2.378 242 I HA 0.437 4.601 4.170 -0.011 0.000 0.291 242 I C -1.032 175.119 176.117 0.056 0.000 0.992 242 I CA -0.604 60.712 61.300 0.028 0.000 1.154 242 I CB 1.550 39.562 38.000 0.021 0.000 1.315 242 I HN 0.708 nan 8.210 nan 0.000 0.448 243 H N 4.167 123.210 119.070 -0.046 0.000 2.679 243 H HA 0.552 5.101 4.556 -0.010 0.000 0.360 243 H C -1.381 173.935 175.328 -0.020 0.000 1.105 243 H CA -0.443 55.573 56.048 -0.052 0.000 1.196 243 H CB 2.067 31.811 29.762 -0.030 0.000 1.636 243 H HN 0.460 nan 8.280 nan 0.000 0.531 244 S N 3.523 118.816 115.700 -0.680 0.000 2.519 244 S HA 0.426 4.889 4.470 -0.011 0.000 0.309 244 S C -1.457 172.801 174.600 -0.569 0.000 1.100 244 S CA -0.654 57.277 58.200 -0.449 0.000 1.059 244 S CB 0.827 63.899 63.200 -0.213 0.000 1.008 244 S HN 0.689 nan 8.310 nan 0.000 0.478 245 Q N 5.050 124.665 119.800 -0.308 0.000 2.295 245 Q HA 0.509 4.843 4.340 -0.011 0.000 0.259 245 Q C -2.946 173.047 176.000 -0.011 0.000 0.966 245 Q CA -1.687 54.027 55.803 -0.148 0.000 0.763 245 Q CB 1.798 30.511 28.738 -0.041 0.000 1.283 245 Q HN 0.323 nan 8.270 nan 0.000 0.445 246 P HA 0.209 nan 4.420 nan 0.000 0.271 246 P C -1.062 176.291 177.300 0.088 0.000 1.226 246 P CA 0.174 63.317 63.100 0.072 0.000 0.765 246 P CB 0.471 32.206 31.700 0.058 0.000 0.835 247 L N 2.797 124.099 121.223 0.130 0.000 2.366 247 L HA 0.777 5.111 4.340 -0.011 0.000 0.266 247 L C 1.070 178.058 176.870 0.198 0.000 1.010 247 L CA 0.095 55.004 54.840 0.115 0.000 0.879 247 L CB 0.210 42.298 42.059 0.048 0.000 1.228 247 L HN 0.745 nan 8.230 nan 0.000 0.439 248 G N 1.498 110.392 108.800 0.158 0.000 2.523 248 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.271 248 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.271 248 G C 0.434 175.442 174.900 0.180 0.000 1.146 248 G CA 0.556 45.763 45.100 0.177 0.000 0.961 248 G HN 0.869 nan 8.290 nan 0.000 0.549 249 D N 0.640 121.168 120.400 0.213 0.000 2.342 249 D HA 0.227 4.860 4.640 -0.011 0.000 0.221 249 D C 0.369 176.784 176.300 0.192 0.000 1.101 249 D CA 0.038 54.134 54.000 0.159 0.000 0.837 249 D CB 0.069 40.944 40.800 0.124 0.000 0.938 249 D HN 0.305 nan 8.370 nan 0.000 0.508 250 W N 0.913 122.313 121.300 0.167 0.000 2.283 250 W HA 0.303 4.959 4.660 -0.008 0.000 0.341 250 W C 0.445 177.012 176.519 0.080 0.000 1.206 250 W CA -0.182 57.253 57.345 0.150 0.000 1.294 250 W CB 0.972 30.478 29.460 0.077 0.000 1.154 250 W HN -0.394 nan 8.180 nan 0.000 0.613 251 T N 3.034 117.807 114.554 0.365 0.000 2.890 251 T HA 0.459 4.802 4.350 -0.011 0.000 0.295 251 T C -0.887 173.923 174.700 0.184 0.000 0.993 251 T CA -0.670 61.544 62.100 0.191 0.000 0.979 251 T CB 0.433 69.360 68.868 0.099 0.000 0.967 251 T HN 0.081 nan 8.240 nan 0.000 0.441 252 L N 2.900 124.191 121.223 0.114 0.000 2.282 252 L HA 0.734 5.067 4.340 -0.011 0.000 0.288 252 L C 0.835 177.728 176.870 0.039 0.000 1.033 252 L CA -0.262 54.629 54.840 0.085 0.000 0.807 252 L CB 1.226 43.321 42.059 0.059 0.000 1.209 252 L HN 0.798 nan 8.230 nan 0.000 0.423 253 G N 2.083 110.918 108.800 0.057 0.000 2.511 253 G HA2 0.850 4.803 3.960 -0.011 0.000 0.318 253 G HA3 0.850 4.803 3.960 -0.011 0.000 0.318 253 G C -1.622 173.327 174.900 0.083 0.000 1.210 253 G CA -0.467 44.652 45.100 0.031 0.000 0.969 253 G HN 0.757 nan 8.290 nan 0.000 0.484 254 A N 0.682 123.526 122.820 0.039 0.000 2.513 254 A HA 0.625 4.939 4.320 -0.011 0.000 0.296 254 A C -1.262 176.269 177.584 -0.087 0.000 1.052 254 A CA -0.729 51.272 52.037 -0.061 0.000 0.714 254 A CB 1.823 20.862 19.000 0.064 0.000 1.279 254 A HN 0.629 nan 8.150 nan 0.000 0.397 255 N N 2.536 121.123 118.700 -0.187 0.000 2.564 255 N HA 0.448 5.181 4.740 -0.011 0.000 0.248 255 N C -1.722 173.710 175.510 -0.129 0.000 0.986 255 N CA -0.393 52.601 53.050 -0.093 0.000 0.921 255 N CB 0.689 39.154 38.487 -0.036 0.000 1.136 255 N HN 0.416 nan 8.380 nan 0.000 0.509 256 L N 2.352 123.538 121.223 -0.063 0.000 2.257 256 L HA 0.586 4.919 4.340 -0.011 0.000 0.290 256 L C 0.982 177.876 176.870 0.040 0.000 1.044 256 L CA -0.601 54.236 54.840 -0.006 0.000 0.810 256 L CB 1.091 43.174 42.059 0.040 0.000 1.193 256 L HN 0.541 nan 8.230 nan 0.000 0.425 257 G N 2.851 111.716 108.800 0.108 0.000 2.513 257 G HA2 0.587 4.540 3.960 -0.011 0.000 0.317 257 G HA3 0.587 4.540 3.960 -0.011 0.000 0.317 257 G C -1.797 173.201 174.900 0.163 0.000 1.277 257 G CA -0.301 44.885 45.100 0.144 0.000 0.955 257 G HN 0.275 nan 8.290 nan 0.000 0.484 258 F N 2.431 122.281 119.950 -0.167 0.000 2.562 258 F HA 0.732 5.253 4.527 -0.009 0.000 0.319 258 F C -1.616 174.109 175.800 -0.126 0.000 1.154 258 F CA -1.744 56.112 58.000 -0.239 0.000 0.931 258 F CB 1.319 40.069 39.000 -0.416 0.000 1.198 258 F HN 0.340 nan 8.300 nan 0.000 0.444 259 F N 5.890 125.455 119.950 -0.641 0.000 2.458 259 F HA 0.487 5.008 4.527 -0.011 0.000 0.330 259 F C -1.144 174.146 175.800 -0.850 0.000 1.082 259 F CA -0.971 56.787 58.000 -0.403 0.000 0.995 259 F CB 1.628 40.619 39.000 -0.016 0.000 1.170 259 F HN 0.454 nan 8.300 nan 0.000 0.478 260 Y N 1.131 121.236 120.300 -0.325 0.000 2.373 260 Y HA 0.734 5.278 4.550 -0.010 0.000 0.336 260 Y C -0.727 175.184 175.900 0.019 0.000 0.979 260 Y CA -1.240 56.749 58.100 -0.185 0.000 1.080 260 Y CB 1.823 40.249 38.460 -0.057 0.000 1.190 260 Y HN 0.654 nan 8.280 nan 0.000 0.446 261 G N 5.446 113.804 108.800 -0.737 0.000 2.638 261 G HA2 0.600 4.553 3.960 -0.011 0.000 0.302 261 G HA3 0.600 4.553 3.960 -0.011 0.000 0.302 261 G C -2.019 172.477 174.900 -0.673 0.000 1.365 261 G CA -1.204 43.550 45.100 -0.576 0.000 0.987 261 G HN 0.806 nan 8.290 nan 0.000 0.495 262 K N 0.107 120.262 120.400 -0.408 0.000 2.495 262 K HA 0.627 4.941 4.320 -0.011 0.000 0.268 262 K C -0.236 176.342 176.600 -0.037 0.000 1.008 262 K CA -0.923 55.245 56.287 -0.198 0.000 0.882 262 K CB 1.960 34.389 32.500 -0.119 0.000 1.443 262 K HN 0.498 nan 8.250 nan 0.000 0.447 263 E N 1.676 121.871 120.200 -0.008 0.000 2.418 263 E HA -0.017 4.326 4.350 -0.011 0.000 0.261 263 E C -1.058 175.552 176.600 0.016 0.000 1.070 263 E CA 0.282 56.692 56.400 0.017 0.000 0.931 263 E CB 0.625 30.319 29.700 -0.010 0.000 0.954 263 E HN 0.713 nan 8.360 nan 0.000 0.439 264 D N 0.655 121.060 120.400 0.007 0.000 2.671 264 D HA 0.435 5.068 4.640 -0.011 0.000 0.232 264 D C 0.645 176.933 176.300 -0.021 0.000 1.114 264 D CA 0.423 54.417 54.000 -0.009 0.000 0.858 264 D CB 1.610 42.391 40.800 -0.032 0.000 1.544 264 D HN 0.639 nan 8.370 nan 0.000 0.471 265 G N 2.502 111.292 108.800 -0.017 0.000 2.561 265 G HA2 -0.341 3.612 3.960 -0.011 0.000 0.289 265 G HA3 -0.341 3.612 3.960 -0.011 0.000 0.289 265 G C 0.954 175.844 174.900 -0.017 0.000 1.169 265 G CA 0.967 46.057 45.100 -0.017 0.000 0.980 265 G HN 1.079 nan 8.290 nan 0.000 0.550 266 S N 0.694 116.382 115.700 -0.020 0.000 2.607 266 S HA 0.449 4.913 4.470 -0.011 0.000 0.224 266 S C 1.738 176.313 174.600 -0.042 0.000 0.969 266 S CA 1.488 59.674 58.200 -0.023 0.000 0.927 266 S CB -0.043 63.147 63.200 -0.016 0.000 0.772 266 S HN 2.650 nan 8.310 nan 0.000 0.533 267 A N 1.127 123.915 122.820 -0.052 0.000 2.930 267 A HA -0.244 4.070 4.320 -0.011 0.000 0.273 267 A C 1.431 178.921 177.584 -0.156 0.000 1.435 267 A CA 0.971 52.957 52.037 -0.084 0.000 0.780 267 A CB -2.614 16.345 19.000 -0.068 0.000 1.034 267 A HN 0.607 nan 8.150 nan 0.000 0.562 268 R N -0.763 119.645 120.500 -0.154 0.000 2.133 268 R HA -0.146 4.188 4.340 -0.011 0.000 0.247 268 R C 2.036 177.911 176.300 -0.708 0.000 1.151 268 R CA 1.920 57.878 56.100 -0.236 0.000 0.971 268 R CB -0.231 30.027 30.300 -0.070 0.000 0.866 268 R HN 1.136 nan 8.270 nan 0.000 0.447 269 A N 0.276 122.666 122.820 -0.716 0.000 2.379 269 A HA 0.399 4.712 4.320 -0.011 0.000 0.236 269 A C 0.569 177.816 177.584 -0.561 0.000 1.272 269 A CA 0.431 51.781 52.037 -1.144 0.000 0.886 269 A CB 0.107 18.882 19.000 -0.375 0.000 0.962 269 A HN 0.436 nan 8.150 nan 0.000 0.504 270 G N -0.291 108.285 108.800 -0.373 0.000 2.707 270 G HA2 -0.047 3.907 3.960 -0.011 0.000 0.686 270 G HA3 -0.047 3.907 3.960 -0.011 0.000 0.686 270 G C -1.204 173.632 174.900 -0.106 0.000 1.315 270 G CA -0.452 44.533 45.100 -0.191 0.000 0.832 270 G HN 0.230 nan 8.290 nan 0.000 0.573 271 D N 0.374 120.737 120.400 -0.061 0.000 2.424 271 D HA 0.539 5.173 4.640 -0.011 0.000 0.244 271 D C 0.932 177.218 176.300 -0.023 0.000 1.134 271 D CA 0.818 54.800 54.000 -0.030 0.000 0.881 271 D CB 0.753 41.547 40.800 -0.011 0.000 1.191 271 D HN 0.549 nan 8.370 nan 0.000 0.445 272 M N 0.981 120.570 119.600 -0.018 0.000 2.569 272 M HA 0.333 4.806 4.480 -0.011 0.000 0.279 272 M C -0.805 175.480 176.300 -0.025 0.000 1.253 272 M CA -0.677 54.608 55.300 -0.024 0.000 0.867 272 M CB 3.308 35.883 32.600 -0.043 0.000 1.727 272 M HN 0.180 nan 8.290 nan 0.000 0.467 273 E N 1.916 122.104 120.200 -0.021 0.000 2.307 273 E HA 0.331 4.675 4.350 -0.011 0.000 0.280 273 E C -2.064 174.537 176.600 0.002 0.000 0.900 273 E CA -0.489 55.908 56.400 -0.004 0.000 0.790 273 E CB 1.728 31.477 29.700 0.082 0.000 1.261 273 E HN 0.714 nan 8.360 nan 0.000 0.405 274 N N 4.040 122.712 118.700 -0.047 0.000 2.249 274 N HA 0.445 5.178 4.740 -0.011 0.000 0.296 274 N C -1.387 174.170 175.510 0.079 0.000 1.051 274 N CA -0.492 52.560 53.050 0.003 0.000 0.815 274 N CB 1.731 40.183 38.487 -0.059 0.000 1.487 274 N HN 0.467 nan 8.380 nan 0.000 0.475 275 R N 0.997 121.591 120.500 0.156 0.000 2.599 275 R HA 0.485 4.818 4.340 -0.011 0.000 0.295 275 R C -1.014 175.330 176.300 0.074 0.000 0.963 275 R CA -0.558 55.605 56.100 0.105 0.000 0.883 275 R CB 2.200 32.683 30.300 0.305 0.000 1.171 275 R HN 0.431 nan 8.270 nan 0.000 0.450 276 T N 2.090 116.596 114.554 -0.081 0.000 2.879 276 T HA 0.368 4.712 4.350 -0.011 0.000 0.290 276 T C -1.321 173.387 174.700 0.014 0.000 0.993 276 T CA -0.636 61.484 62.100 0.035 0.000 0.975 276 T CB 0.701 69.523 68.868 -0.077 0.000 0.981 276 T HN 0.344 nan 8.240 nan 0.000 0.439 277 W N 1.839 123.255 121.300 0.194 0.000 2.573 277 W HA 0.667 5.320 4.660 -0.010 0.000 0.326 277 W C 0.357 176.962 176.519 0.144 0.000 1.049 277 W CA -0.612 56.879 57.345 0.242 0.000 1.220 277 W CB 1.634 31.229 29.460 0.226 0.000 1.373 277 W HN 0.532 nan 8.180 nan 0.000 0.507 278 S N 2.086 118.004 115.700 0.363 0.000 2.668 278 S HA 0.783 5.246 4.470 -0.011 0.000 0.277 278 S C -0.829 173.861 174.600 0.150 0.000 1.170 278 S CA -0.534 57.783 58.200 0.195 0.000 0.994 278 S CB 0.607 63.889 63.200 0.136 0.000 1.051 278 S HN 0.747 nan 8.310 nan 0.000 0.484 279 G N 3.185 112.038 108.800 0.088 0.000 2.723 279 G HA2 0.596 4.549 3.960 -0.011 0.000 0.295 279 G HA3 0.596 4.549 3.960 -0.011 0.000 0.295 279 G C -1.864 172.889 174.900 -0.246 0.000 1.464 279 G CA -0.482 44.532 45.100 -0.143 0.000 1.012 279 G HN 0.688 nan 8.290 nan 0.000 0.522 280 L N 2.748 123.741 121.223 -0.383 0.000 2.316 280 L HA 0.722 5.056 4.340 -0.011 0.000 0.280 280 L C -1.383 175.314 176.870 -0.289 0.000 1.006 280 L CA -1.091 53.647 54.840 -0.169 0.000 0.836 280 L CB 0.599 42.655 42.059 -0.006 0.000 1.221 280 L HN 0.366 nan 8.230 nan 0.000 0.418 281 F N 3.295 123.342 119.950 0.162 0.000 2.411 281 F HA 0.648 5.168 4.527 -0.010 0.000 0.352 281 F C 0.593 176.452 175.800 0.099 0.000 1.123 281 F CA -0.395 57.675 58.000 0.116 0.000 1.044 281 F CB 1.800 40.852 39.000 0.088 0.000 1.135 281 F HN 0.521 nan 8.300 nan 0.000 0.461 282 S N 1.967 117.760 115.700 0.155 0.000 2.600 282 S HA 0.951 5.414 4.470 -0.011 0.000 0.300 282 S C -0.936 173.690 174.600 0.043 0.000 1.087 282 S CA -0.870 57.295 58.200 -0.057 0.000 0.965 282 S CB 2.061 65.084 63.200 -0.295 0.000 1.089 282 S HN 0.904 nan 8.310 nan 0.000 0.496 283 A N 1.698 124.572 122.820 0.090 0.000 2.411 283 A HA 0.668 4.981 4.320 -0.011 0.000 0.285 283 A C -0.526 177.303 177.584 0.409 0.000 1.129 283 A CA -0.749 51.486 52.037 0.329 0.000 0.736 283 A CB 0.994 20.241 19.000 0.412 0.000 1.186 283 A HN 0.832 nan 8.150 nan 0.000 0.445 284 K N 1.440 122.020 120.400 0.300 0.000 2.118 284 K HA 0.590 4.903 4.320 -0.011 0.000 0.267 284 K C -1.798 174.876 176.600 0.123 0.000 0.991 284 K CA -0.432 55.943 56.287 0.147 0.000 0.916 284 K CB 0.932 33.456 32.500 0.040 0.000 1.041 284 K HN 0.717 nan 8.250 nan 0.000 0.455 285 Y N 2.845 122.998 120.300 -0.246 0.000 2.234 285 Y HA 0.248 4.792 4.550 -0.010 0.000 0.317 285 Y C -0.179 175.543 175.900 -0.297 0.000 1.220 285 Y CA 0.507 58.304 58.100 -0.504 0.000 1.311 285 Y CB 0.477 38.236 38.460 -1.168 0.000 1.266 285 Y HN 0.936 nan 8.280 nan 0.000 0.396 286 G N 3.214 111.593 108.800 -0.701 0.000 2.574 286 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.286 286 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.286 286 G C 1.066 175.752 174.900 -0.356 0.000 1.212 286 G CA 0.182 44.972 45.100 -0.516 0.000 0.979 286 G HN 1.700 nan 8.290 nan 0.000 0.557 287 G N 0.638 109.206 108.800 -0.387 0.000 2.920 287 G HA2 0.255 4.208 3.960 -0.011 0.000 0.208 287 G HA3 0.255 4.208 3.960 -0.011 0.000 0.208 287 G C 0.572 175.109 174.900 -0.606 0.000 1.159 287 G CA 0.724 45.429 45.100 -0.658 0.000 0.784 287 G HN 0.663 nan 8.290 nan 0.000 0.535 288 N N 0.753 119.317 118.700 -0.227 0.000 2.509 288 N HA 0.372 5.106 4.740 -0.011 0.000 0.287 288 N C -0.928 174.426 175.510 -0.260 0.000 1.121 288 N CA 0.403 53.363 53.050 -0.150 0.000 0.977 288 N CB 1.560 40.024 38.487 -0.039 0.000 1.167 288 N HN -0.128 nan 8.380 nan 0.000 0.476 289 T N 1.734 116.059 114.554 -0.383 0.000 3.143 289 T HA 0.384 4.728 4.350 -0.011 0.000 0.312 289 T C -0.794 173.750 174.700 -0.259 0.000 0.986 289 T CA -0.490 61.449 62.100 -0.268 0.000 1.024 289 T CB 0.265 69.026 68.868 -0.178 0.000 1.030 289 T HN 0.170 nan 8.240 nan 0.000 0.448 290 F N 2.410 122.397 119.950 0.062 0.000 2.421 290 F HA 0.665 5.186 4.527 -0.010 0.000 0.337 290 F C -0.290 175.478 175.800 -0.053 0.000 1.105 290 F CA -0.918 57.185 58.000 0.171 0.000 1.049 290 F CB 1.101 40.237 39.000 0.226 0.000 1.139 290 F HN 0.500 nan 8.300 nan 0.000 0.479 291 Y N 1.228 121.737 120.300 0.348 0.000 2.442 291 Y HA 0.641 5.184 4.550 -0.011 0.000 0.344 291 Y C -0.758 175.299 175.900 0.260 0.000 0.976 291 Y CA -1.258 56.996 58.100 0.257 0.000 1.040 291 Y CB 2.042 40.603 38.460 0.168 0.000 1.228 291 Y HN 0.194 nan 8.280 nan 0.000 0.451 292 V N 2.647 122.809 119.914 0.413 0.000 2.384 292 V HA 0.706 4.819 4.120 -0.011 0.000 0.287 292 V C 0.167 176.505 176.094 0.407 0.000 1.020 292 V CA -0.703 61.814 62.300 0.363 0.000 0.850 292 V CB 1.511 33.485 31.823 0.252 0.000 0.987 292 V HN 0.939 nan 8.190 nan 0.000 0.436 293 G N 4.847 113.834 108.800 0.311 0.000 2.379 293 G HA2 0.739 4.692 3.960 -0.011 0.000 0.327 293 G HA3 0.739 4.692 3.960 -0.011 0.000 0.327 293 G C -1.149 173.904 174.900 0.255 0.000 1.145 293 G CA -0.498 44.745 45.100 0.239 0.000 0.905 293 G HN 0.575 nan 8.290 nan 0.000 0.466 294 L N 0.965 122.348 121.223 0.265 0.000 2.408 294 L HA 0.640 4.973 4.340 -0.011 0.000 0.268 294 L C -0.324 176.653 176.870 0.178 0.000 0.986 294 L CA -0.705 54.277 54.840 0.237 0.000 0.820 294 L CB 2.567 44.794 42.059 0.279 0.000 1.303 294 L HN 0.567 nan 8.230 nan 0.000 0.411 295 Q N 3.130 123.013 119.800 0.138 0.000 2.353 295 Q HA 0.540 4.874 4.340 -0.011 0.000 0.275 295 Q C -1.727 174.351 176.000 0.131 0.000 1.029 295 Q CA -0.876 55.001 55.803 0.122 0.000 0.848 295 Q CB 3.009 31.767 28.738 0.033 0.000 1.390 295 Q HN 0.534 nan 8.270 nan 0.000 0.401 296 K N 3.556 124.073 120.400 0.195 0.000 2.589 296 K HA 0.397 4.710 4.320 -0.011 0.000 0.253 296 K C -2.040 174.739 176.600 0.298 0.000 0.974 296 K CA -0.485 55.918 56.287 0.193 0.000 0.835 296 K CB 1.142 33.718 32.500 0.126 0.000 1.272 296 K HN 0.488 nan 8.250 nan 0.000 0.444 297 L N 2.807 124.148 121.223 0.196 0.000 2.322 297 L HA 0.610 4.944 4.340 -0.011 0.000 0.279 297 L C 0.138 177.121 176.870 0.187 0.000 1.036 297 L CA -0.100 54.854 54.840 0.191 0.000 0.807 297 L CB 1.877 43.995 42.059 0.098 0.000 1.226 297 L HN 0.861 nan 8.230 nan 0.000 0.433 298 T N -0.991 113.695 114.554 0.220 0.000 2.887 298 T HA 0.935 5.279 4.350 -0.011 0.000 0.292 298 T C -0.009 174.772 174.700 0.135 0.000 1.087 298 T CA -0.271 61.933 62.100 0.172 0.000 1.009 298 T CB 1.766 70.785 68.868 0.251 0.000 1.203 298 T HN 1.223 nan 8.240 nan 0.000 0.518 299 G N 1.580 110.434 108.800 0.090 0.000 2.627 299 G HA2 -0.022 3.932 3.960 -0.011 0.000 0.214 299 G HA3 -0.022 3.932 3.960 -0.011 0.000 0.214 299 G C -0.112 174.790 174.900 0.004 0.000 1.331 299 G CA 0.568 45.707 45.100 0.066 0.000 0.891 299 G HN 1.205 nan 8.290 nan 0.000 0.539 300 D N -0.869 119.534 120.400 0.005 0.000 2.392 300 D HA 0.288 4.921 4.640 -0.011 0.000 0.206 300 D C 1.233 177.528 176.300 -0.008 0.000 1.046 300 D CA 1.089 55.081 54.000 -0.014 0.000 0.865 300 D CB 0.114 40.915 40.800 0.002 0.000 0.969 300 D HN 0.565 nan 8.370 nan 0.000 0.509 301 S N 0.008 115.703 115.700 -0.007 0.000 2.638 301 S HA 0.734 5.198 4.470 -0.011 0.000 0.298 301 S C 0.176 174.768 174.600 -0.012 0.000 1.111 301 S CA -0.633 57.558 58.200 -0.015 0.000 1.027 301 S CB 1.752 64.925 63.200 -0.044 0.000 1.064 301 S HN 0.446 nan 8.310 nan 0.000 0.525 302 A N 0.826 123.639 122.820 -0.011 0.000 2.366 302 A HA 0.352 4.665 4.320 -0.011 0.000 0.250 302 A C -0.378 177.191 177.584 -0.025 0.000 1.099 302 A CA -0.375 51.664 52.037 0.002 0.000 0.794 302 A CB -0.192 18.816 19.000 0.013 0.000 1.056 302 A HN 0.831 nan 8.150 nan 0.000 0.499 303 W N 1.238 122.404 121.300 -0.224 0.000 2.210 303 W HA 0.438 5.092 4.660 -0.010 0.000 0.330 303 W C -0.285 175.987 176.519 -0.411 0.000 1.334 303 W CA -0.216 56.915 57.345 -0.356 0.000 1.227 303 W CB 0.089 29.291 29.460 -0.430 0.000 1.178 303 W HN 0.544 nan 8.180 nan 0.000 0.560 304 M N 7.643 126.580 119.600 -1.104 0.000 2.216 304 M HA 0.457 4.931 4.480 -0.011 0.000 0.356 304 M C 0.004 175.394 176.300 -1.517 0.000 1.205 304 M CA -0.070 54.487 55.300 -1.238 0.000 1.122 304 M CB 1.216 32.890 32.600 -1.544 0.000 1.571 304 M HN 0.525 nan 8.290 nan 0.000 0.464 305 R N 0.724 120.671 120.500 -0.921 0.000 2.712 305 R HA 0.702 5.035 4.340 -0.011 0.000 0.272 305 R C -1.817 174.454 176.300 -0.049 0.000 1.032 305 R CA -1.152 54.605 56.100 -0.572 0.000 0.874 305 R CB 0.718 30.480 30.300 -0.897 0.000 1.256 305 R HN 0.385 nan 8.270 nan 0.000 0.468 306 V N 2.455 122.392 119.914 0.038 0.000 2.775 306 V HA 0.080 4.193 4.120 -0.011 0.000 0.299 306 V C 0.354 176.542 176.094 0.156 0.000 1.062 306 V CA -0.635 61.737 62.300 0.120 0.000 1.063 306 V CB 1.004 32.832 31.823 0.009 0.000 0.994 306 V HN 0.918 nan 8.190 nan 0.000 0.483 307 N N 3.061 121.822 118.700 0.103 0.000 2.412 307 N HA 0.070 4.804 4.740 -0.011 0.000 0.258 307 N C 0.914 176.427 175.510 0.004 0.000 1.236 307 N CA 0.757 53.800 53.050 -0.012 0.000 0.882 307 N CB 0.861 39.277 38.487 -0.117 0.000 1.066 307 N HN 1.171 nan 8.380 nan 0.000 0.465 308 G N 0.918 109.725 108.800 0.011 0.000 2.205 308 G HA2 -0.317 3.636 3.960 -0.011 0.000 0.261 308 G HA3 -0.317 3.636 3.960 -0.011 0.000 0.261 308 G C 0.246 175.234 174.900 0.147 0.000 0.980 308 G CA 0.769 45.897 45.100 0.046 0.000 0.632 308 G HN 1.151 nan 8.290 nan 0.000 0.533 309 T N -0.662 114.010 114.554 0.197 0.000 2.882 309 T HA 0.617 4.961 4.350 -0.011 0.000 0.287 309 T C 0.762 175.494 174.700 0.054 0.000 1.014 309 T CA 0.604 62.756 62.100 0.086 0.000 1.049 309 T CB 1.786 70.653 68.868 -0.002 0.000 1.001 309 T HN 1.538 nan 8.240 nan 0.000 0.525 310 S N 0.602 116.313 115.700 0.018 0.000 2.585 310 S HA 0.404 4.867 4.470 -0.011 0.000 0.273 310 S C 1.400 176.006 174.600 0.008 0.000 1.339 310 S CA -0.323 57.886 58.200 0.016 0.000 1.028 310 S CB 0.312 63.526 63.200 0.023 0.000 0.906 310 S HN 1.120 nan 8.310 nan 0.000 0.528 311 G N 1.504 110.309 108.800 0.009 0.000 3.181 311 G HA2 0.282 4.235 3.960 -0.011 0.000 0.219 311 G HA3 0.282 4.235 3.960 -0.011 0.000 0.219 311 G C 1.099 175.971 174.900 -0.046 0.000 1.182 311 G CA 0.083 45.221 45.100 0.062 0.000 0.791 311 G HN 1.022 nan 8.290 nan 0.000 0.537 312 G N 0.513 109.298 108.800 -0.024 0.000 2.516 312 G HA2 -0.201 3.752 3.960 -0.011 0.000 0.221 312 G HA3 -0.201 3.752 3.960 -0.011 0.000 0.221 312 G C 1.572 176.430 174.900 -0.070 0.000 1.107 312 G CA 1.467 46.540 45.100 -0.046 0.000 0.747 312 G HN 0.360 nan 8.290 nan 0.000 0.567 313 T N 0.648 115.154 114.554 -0.081 0.000 2.995 313 T HA 0.149 4.492 4.350 -0.011 0.000 0.269 313 T C 1.046 175.673 174.700 -0.123 0.000 1.091 313 T CA 0.137 62.183 62.100 -0.090 0.000 1.128 313 T CB -0.006 68.816 68.868 -0.077 0.000 0.891 313 T HN 0.081 nan 8.240 nan 0.000 0.492 314 L N 0.944 122.016 121.223 -0.252 0.000 2.326 314 L HA 0.386 4.719 4.340 -0.011 0.000 0.278 314 L C 1.712 178.488 176.870 -0.157 0.000 1.092 314 L CA -0.715 53.955 54.840 -0.283 0.000 0.810 314 L CB 0.855 42.612 42.059 -0.505 0.000 1.153 314 L HN 0.079 nan 8.230 nan 0.000 0.439 315 A N 2.812 125.570 122.820 -0.103 0.000 1.908 315 A HA -0.161 4.152 4.320 -0.011 0.000 0.218 315 A C 1.357 178.884 177.584 -0.095 0.000 1.181 315 A CA 1.624 53.621 52.037 -0.068 0.000 0.627 315 A CB -0.329 18.658 19.000 -0.023 0.000 0.818 315 A HN 0.815 nan 8.150 nan 0.000 0.445 316 N N 0.414 119.044 118.700 -0.117 0.000 2.320 316 N HA 0.134 4.867 4.740 -0.011 0.000 0.237 316 N C -0.719 174.727 175.510 -0.106 0.000 1.129 316 N CA -0.115 52.838 53.050 -0.162 0.000 0.854 316 N CB -0.115 38.233 38.487 -0.231 0.000 1.083 316 N HN 0.550 nan 8.380 nan 0.000 0.504 317 D N 0.258 120.596 120.400 -0.103 0.000 2.389 317 D HA 0.218 4.851 4.640 -0.011 0.000 0.247 317 D C 0.158 176.406 176.300 -0.086 0.000 1.128 317 D CA 0.113 54.073 54.000 -0.068 0.000 0.884 317 D CB 0.748 41.489 40.800 -0.099 0.000 1.194 317 D HN 0.214 nan 8.370 nan 0.000 0.441 318 S N 2.063 117.741 115.700 -0.038 0.000 2.806 318 S HA 0.275 4.738 4.470 -0.011 0.000 0.306 318 S C 0.331 174.915 174.600 -0.026 0.000 1.167 318 S CA -0.682 57.440 58.200 -0.131 0.000 0.847 318 S CB 0.220 63.375 63.200 -0.075 0.000 1.216 318 S HN 0.413 nan 8.310 nan 0.000 0.532 319 Y N 1.009 121.342 120.300 0.056 0.000 2.373 319 Y HA 0.218 4.761 4.550 -0.010 0.000 0.293 319 Y C 1.974 177.948 175.900 0.125 0.000 1.129 319 Y CA 0.742 58.891 58.100 0.083 0.000 1.226 319 Y CB -0.435 38.069 38.460 0.073 0.000 1.000 319 Y HN 0.552 nan 8.280 nan 0.000 0.549 320 N N -1.054 117.808 118.700 0.270 0.000 2.166 320 N HA 0.427 5.161 4.740 -0.011 0.000 0.213 320 N C -0.239 175.356 175.510 0.142 0.000 1.222 320 N CA 0.659 53.867 53.050 0.262 0.000 0.900 320 N CB 1.165 39.879 38.487 0.378 0.000 1.055 320 N HN 0.122 nan 8.380 nan 0.000 0.515 321 A N -0.805 122.043 122.820 0.047 0.000 2.605 321 A HA 0.588 4.902 4.320 -0.011 0.000 0.294 321 A C -0.133 177.411 177.584 -0.067 0.000 1.062 321 A CA -0.340 51.626 52.037 -0.119 0.000 0.682 321 A CB 0.691 19.418 19.000 -0.456 0.000 1.278 321 A HN -0.082 nan 8.150 nan 0.000 0.410 322 S N -0.622 115.013 115.700 -0.108 0.000 2.512 322 S HA 0.251 4.714 4.470 -0.011 0.000 0.216 322 S C -0.422 174.236 174.600 0.097 0.000 1.006 322 S CA 0.255 58.451 58.200 -0.006 0.000 0.915 322 S CB -0.462 62.692 63.200 -0.077 0.000 0.824 322 S HN 0.865 nan 8.310 nan 0.000 0.497 323 Y N 2.083 122.332 120.300 -0.086 0.000 3.389 323 Y HA -0.211 4.333 4.550 -0.011 0.000 0.213 323 Y C 0.129 175.978 175.900 -0.085 0.000 1.272 323 Y CA 0.486 58.531 58.100 -0.092 0.000 1.444 323 Y CB -2.192 36.189 38.460 -0.130 0.000 1.445 323 Y HN 0.372 nan 8.280 nan 0.000 0.583 324 D N -2.184 118.219 120.400 0.005 0.000 2.593 324 D HA 0.122 4.756 4.640 -0.011 0.000 0.241 324 D C -0.022 176.294 176.300 0.027 0.000 1.257 324 D CA -0.265 53.742 54.000 0.012 0.000 0.828 324 D CB -0.065 40.760 40.800 0.042 0.000 1.049 324 D HN 0.237 nan 8.370 nan 0.000 0.490 325 N N 1.133 119.839 118.700 0.010 0.000 2.503 325 N HA 0.310 5.043 4.740 -0.011 0.000 0.267 325 N C 0.344 175.868 175.510 0.023 0.000 1.214 325 N CA -0.282 52.773 53.050 0.009 0.000 0.959 325 N CB 1.221 39.687 38.487 -0.036 0.000 1.142 325 N HN 0.249 nan 8.380 nan 0.000 0.455 326 A N 1.707 124.544 122.820 0.030 0.000 2.608 326 A HA -0.134 4.179 4.320 -0.011 0.000 0.239 326 A C 0.822 178.417 177.584 0.018 0.000 1.018 326 A CA 0.591 52.641 52.037 0.022 0.000 0.766 326 A CB -0.395 18.622 19.000 0.028 0.000 0.928 326 A HN 0.846 nan 8.150 nan 0.000 0.512 327 K N -0.125 120.261 120.400 -0.024 0.000 3.495 327 K HA -0.238 4.076 4.320 -0.011 0.000 0.315 327 K C 0.277 176.906 176.600 0.047 0.000 1.301 327 K CA 1.683 57.948 56.287 -0.035 0.000 0.985 327 K CB -1.351 30.991 32.500 -0.264 0.000 1.244 327 K HN 0.944 nan 8.250 nan 0.000 0.433 328 E N 2.111 122.344 120.200 0.054 0.000 2.376 328 E HA 0.029 4.373 4.350 -0.011 0.000 0.266 328 E C -0.603 176.032 176.600 0.059 0.000 1.009 328 E CA 0.242 56.670 56.400 0.047 0.000 0.902 328 E CB 0.580 30.298 29.700 0.031 0.000 0.972 328 E HN 0.066 nan 8.360 nan 0.000 0.439 329 K N 2.141 122.573 120.400 0.053 0.000 2.118 329 K HA 0.456 4.770 4.320 -0.011 0.000 0.254 329 K C -0.820 175.805 176.600 0.042 0.000 0.961 329 K CA -0.704 55.622 56.287 0.065 0.000 0.876 329 K CB 1.780 34.326 32.500 0.077 0.000 1.077 329 K HN 0.579 nan 8.250 nan 0.000 0.440 330 S N 0.599 116.326 115.700 0.045 0.000 2.567 330 S HA 0.597 5.061 4.470 -0.011 0.000 0.270 330 S C -1.701 172.931 174.600 0.054 0.000 1.152 330 S CA -1.201 56.960 58.200 -0.065 0.000 0.835 330 S CB 1.035 64.082 63.200 -0.256 0.000 1.115 330 S HN 0.798 nan 8.310 nan 0.000 0.459 331 W N 1.031 122.247 121.300 -0.140 0.000 3.033 331 W HA 0.769 5.423 4.660 -0.009 0.000 0.336 331 W C -1.570 174.879 176.519 -0.118 0.000 1.173 331 W CA -0.767 56.530 57.345 -0.079 0.000 1.185 331 W CB 1.372 30.823 29.460 -0.014 0.000 1.425 331 W HN 1.007 nan 8.180 nan 0.000 0.536 332 Q N 2.002 121.923 119.800 0.202 0.000 2.372 332 Q HA 0.573 4.907 4.340 -0.011 0.000 0.273 332 Q C -1.522 174.664 176.000 0.310 0.000 1.078 332 Q CA -0.672 55.166 55.803 0.058 0.000 0.806 332 Q CB 3.182 31.891 28.738 -0.048 0.000 1.332 332 Q HN 0.545 nan 8.270 nan 0.000 0.435 333 V N 0.633 120.735 119.914 0.313 0.000 2.604 333 V HA 0.855 4.969 4.120 -0.011 0.000 0.305 333 V C -0.980 175.283 176.094 0.282 0.000 1.043 333 V CA -0.827 61.684 62.300 0.352 0.000 0.888 333 V CB 1.719 33.786 31.823 0.407 0.000 0.995 333 V HN 0.897 nan 8.190 nan 0.000 0.429 334 R N 2.719 123.414 120.500 0.325 0.000 2.626 334 R HA 0.509 4.843 4.340 -0.011 0.000 0.274 334 R C -1.827 174.737 176.300 0.440 0.000 1.031 334 R CA -0.578 55.691 56.100 0.281 0.000 0.898 334 R CB 2.016 32.372 30.300 0.094 0.000 1.222 334 R HN 1.114 nan 8.270 nan 0.000 0.455 335 H N 2.835 122.038 119.070 0.222 0.000 2.589 335 H HA 0.349 4.898 4.556 -0.011 0.000 0.351 335 H C -1.492 173.897 175.328 0.102 0.000 1.074 335 H CA -0.654 55.474 56.048 0.134 0.000 1.203 335 H CB 1.926 31.738 29.762 0.084 0.000 1.558 335 H HN 0.626 nan 8.280 nan 0.000 0.522 336 D N 3.313 123.471 120.400 -0.402 0.000 2.248 336 D HA 0.195 4.828 4.640 -0.011 0.000 0.246 336 D C -1.251 174.712 176.300 -0.560 0.000 1.027 336 D CA -0.161 53.651 54.000 -0.314 0.000 0.853 336 D CB 1.687 42.459 40.800 -0.047 0.000 1.243 336 D HN 0.397 nan 8.370 nan 0.000 0.462 337 Y N 1.501 121.528 120.300 -0.456 0.000 2.373 337 Y HA 0.321 4.865 4.550 -0.011 0.000 0.336 337 Y C -0.916 174.814 175.900 -0.283 0.000 0.979 337 Y CA -0.946 56.881 58.100 -0.455 0.000 1.080 337 Y CB 1.418 39.561 38.460 -0.529 0.000 1.190 337 Y HN 0.168 nan 8.280 nan 0.000 0.446 338 N N 5.491 123.663 118.700 -0.880 0.000 2.527 338 N HA 0.127 4.860 4.740 -0.011 0.000 0.236 338 N C -0.333 174.820 175.510 -0.594 0.000 0.999 338 N CA -0.158 52.599 53.050 -0.488 0.000 0.935 338 N CB 0.023 38.300 38.487 -0.349 0.000 1.132 338 N HN 0.664 nan 8.380 nan 0.000 0.511 339 F N 1.742 121.578 119.950 -0.191 0.000 2.773 339 F HA 0.046 4.567 4.527 -0.010 0.000 0.299 339 F C 2.120 177.904 175.800 -0.028 0.000 1.204 339 F CA 0.248 58.239 58.000 -0.014 0.000 1.454 339 F CB -0.085 38.992 39.000 0.129 0.000 1.117 339 F HN 0.622 nan 8.300 nan 0.000 0.590 340 A N 0.159 122.999 122.820 0.033 0.000 2.070 340 A HA -0.033 4.280 4.320 -0.011 0.000 0.220 340 A C 2.402 179.970 177.584 -0.026 0.000 1.159 340 A CA 1.334 53.378 52.037 0.011 0.000 0.656 340 A CB -0.786 18.198 19.000 -0.027 0.000 0.800 340 A HN 0.321 nan 8.150 nan 0.000 0.453 341 A N -0.564 122.200 122.820 -0.094 0.000 2.067 341 A HA 0.181 4.495 4.320 -0.011 0.000 0.219 341 A C 1.496 179.087 177.584 0.012 0.000 1.158 341 A CA 1.042 53.033 52.037 -0.078 0.000 0.661 341 A CB -0.311 18.598 19.000 -0.151 0.000 0.801 341 A HN 0.480 nan 8.150 nan 0.000 0.452 342 L N -1.553 119.722 121.223 0.087 0.000 3.110 342 L HA 0.385 4.719 4.340 -0.011 0.000 0.266 342 L C 1.204 178.146 176.870 0.120 0.000 1.257 342 L CA 0.261 55.175 54.840 0.123 0.000 1.038 342 L CB -0.040 42.140 42.059 0.203 0.000 1.395 342 L HN 0.438 nan 8.230 nan 0.000 0.566 343 G N 0.646 109.501 108.800 0.091 0.000 2.143 343 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.249 343 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.249 343 G C 0.121 175.081 174.900 0.099 0.000 0.981 343 G CA 0.165 45.312 45.100 0.079 0.000 0.665 343 G HN 0.190 nan 8.290 nan 0.000 0.528 344 V N 0.407 120.407 119.914 0.144 0.000 2.271 344 V HA 0.264 4.377 4.120 -0.011 0.000 0.259 344 V C -0.492 175.715 176.094 0.189 0.000 1.030 344 V CA -0.705 61.692 62.300 0.161 0.000 0.957 344 V CB 1.131 33.032 31.823 0.130 0.000 1.186 344 V HN 0.056 nan 8.190 nan 0.000 0.471 345 P HA -0.184 nan 4.420 nan 0.000 0.217 345 P C 1.599 178.949 177.300 0.084 0.000 1.162 345 P CA 1.957 65.107 63.100 0.082 0.000 0.901 345 P CB 0.205 31.930 31.700 0.042 0.000 0.793 346 G N -1.501 107.350 108.800 0.084 0.000 3.124 346 G HA2 0.183 4.137 3.960 -0.011 0.000 0.212 346 G HA3 0.183 4.137 3.960 -0.011 0.000 0.212 346 G C 0.038 175.018 174.900 0.133 0.000 1.181 346 G CA -0.055 45.025 45.100 -0.034 0.000 0.803 346 G HN 0.210 nan 8.290 nan 0.000 0.529 347 L N 1.897 123.293 121.223 0.287 0.000 2.313 347 L HA 0.732 5.066 4.340 -0.011 0.000 0.283 347 L C -0.013 177.066 176.870 0.348 0.000 1.013 347 L CA -0.361 54.674 54.840 0.324 0.000 0.816 347 L CB 2.074 44.224 42.059 0.151 0.000 1.236 347 L HN 0.045 nan 8.230 nan 0.000 0.419 348 T N 2.654 117.386 114.554 0.296 0.000 2.896 348 T HA 0.738 5.082 4.350 -0.011 0.000 0.297 348 T C -1.289 173.596 174.700 0.309 0.000 1.108 348 T CA -0.767 61.515 62.100 0.303 0.000 1.004 348 T CB 1.580 70.529 68.868 0.134 0.000 1.159 348 T HN 0.628 nan 8.240 nan 0.000 0.499 349 L N 1.883 123.294 121.223 0.312 0.000 2.401 349 L HA 0.864 5.197 4.340 -0.011 0.000 0.266 349 L C -1.196 175.740 176.870 0.109 0.000 0.991 349 L CA -0.992 53.996 54.840 0.247 0.000 0.818 349 L CB 2.020 44.319 42.059 0.400 0.000 1.321 349 L HN 0.975 nan 8.230 nan 0.000 0.413 350 M N 4.546 124.188 119.600 0.070 0.000 2.393 350 M HA 0.515 4.988 4.480 -0.011 0.000 0.299 350 M C -2.045 174.274 176.300 0.032 0.000 1.103 350 M CA -0.239 55.077 55.300 0.027 0.000 0.910 350 M CB 1.989 34.594 32.600 0.010 0.000 1.659 350 M HN 0.716 nan 8.290 nan 0.000 0.445 351 N N 4.450 123.180 118.700 0.051 0.000 2.500 351 N HA 0.486 5.220 4.740 -0.011 0.000 0.291 351 N C -1.422 174.137 175.510 0.082 0.000 1.092 351 N CA -0.462 52.628 53.050 0.068 0.000 0.890 351 N CB 2.356 40.909 38.487 0.111 0.000 1.466 351 N HN 0.730 nan 8.380 nan 0.000 0.507 352 R N 0.697 121.225 120.500 0.046 0.000 2.854 352 R HA 0.599 4.932 4.340 -0.011 0.000 0.271 352 R C -1.653 174.717 176.300 0.115 0.000 0.994 352 R CA -0.846 55.286 56.100 0.054 0.000 0.945 352 R CB 1.945 32.204 30.300 -0.068 0.000 1.194 352 R HN 0.398 nan 8.270 nan 0.000 0.476 353 Y N 1.889 122.163 120.300 -0.043 0.000 2.421 353 Y HA 0.604 5.147 4.550 -0.012 0.000 0.339 353 Y C -1.549 174.221 175.900 -0.217 0.000 0.996 353 Y CA -1.104 56.947 58.100 -0.082 0.000 1.046 353 Y CB 1.763 40.210 38.460 -0.022 0.000 1.226 353 Y HN 0.616 nan 8.280 nan 0.000 0.445 354 I N 4.760 124.776 120.570 -0.923 0.000 2.534 354 I HA 0.362 4.525 4.170 -0.011 0.000 0.288 354 I C -0.923 174.537 176.117 -1.094 0.000 1.077 354 I CA -0.817 59.905 61.300 -0.962 0.000 1.051 354 I CB 2.179 39.661 38.000 -0.862 0.000 1.234 354 I HN 0.534 nan 8.210 nan 0.000 0.425 355 S N 3.509 118.476 115.700 -1.221 0.000 2.519 355 S HA 0.833 5.297 4.470 -0.011 0.000 0.309 355 S C -0.381 173.789 174.600 -0.716 0.000 1.100 355 S CA -0.446 57.173 58.200 -0.967 0.000 1.059 355 S CB 1.597 64.191 63.200 -1.010 0.000 1.008 355 S HN 0.835 nan 8.310 nan 0.000 0.478 356 G N 2.209 110.722 108.800 -0.479 0.000 2.453 356 G HA2 0.695 4.648 3.960 -0.011 0.000 0.323 356 G HA3 0.695 4.648 3.960 -0.011 0.000 0.323 356 G C -1.053 173.697 174.900 -0.249 0.000 1.198 356 G CA -0.440 44.538 45.100 -0.203 0.000 0.959 356 G HN 0.711 nan 8.290 nan 0.000 0.482 357 S N -0.840 114.791 115.700 -0.116 0.000 2.685 357 S HA 0.467 4.930 4.470 -0.011 0.000 0.282 357 S C 0.301 174.875 174.600 -0.045 0.000 1.159 357 S CA -0.588 57.561 58.200 -0.085 0.000 0.833 357 S CB 1.662 64.857 63.200 -0.009 0.000 1.151 357 S HN 0.947 nan 8.310 nan 0.000 0.485 358 N N 0.248 118.929 118.700 -0.033 0.000 2.708 358 N HA -0.158 4.575 4.740 -0.011 0.000 0.249 358 N C -0.548 174.992 175.510 0.051 0.000 1.097 358 N CA 0.448 53.516 53.050 0.030 0.000 0.710 358 N CB -1.164 37.384 38.487 0.101 0.000 1.032 358 N HN 0.346 nan 8.380 nan 0.000 0.551 359 V N 1.613 121.436 119.914 -0.152 0.000 2.450 359 V HA 0.011 4.124 4.120 -0.011 0.000 0.281 359 V C 0.559 176.472 176.094 -0.301 0.000 1.019 359 V CA 0.319 62.462 62.300 -0.263 0.000 1.062 359 V CB 0.120 31.573 31.823 -0.616 0.000 0.979 359 V HN 0.293 nan 8.190 nan 0.000 0.477 360 H N 2.648 121.600 119.070 -0.197 0.000 2.459 360 H HA 0.723 5.272 4.556 -0.011 0.000 0.332 360 H C 0.264 175.519 175.328 -0.122 0.000 1.094 360 H CA 0.007 55.972 56.048 -0.139 0.000 1.224 360 H CB 1.769 31.490 29.762 -0.068 0.000 1.449 360 H HN 0.710 nan 8.280 nan 0.000 0.484 361 T N 0.436 114.971 114.554 -0.031 0.000 2.787 361 T HA 0.418 4.761 4.350 -0.011 0.000 0.297 361 T C 1.100 175.811 174.700 0.017 0.000 1.221 361 T CA -0.009 62.087 62.100 -0.007 0.000 1.006 361 T CB 1.357 70.202 68.868 -0.039 0.000 1.328 361 T HN 0.617 nan 8.240 nan 0.000 0.509 362 A N 0.456 123.297 122.820 0.035 0.000 1.986 362 A HA -0.093 4.220 4.320 -0.011 0.000 0.220 362 A C 1.933 179.534 177.584 0.028 0.000 1.171 362 A CA 2.737 54.797 52.037 0.038 0.000 0.640 362 A CB -0.968 18.057 19.000 0.042 0.000 0.811 362 A HN 0.923 nan 8.150 nan 0.000 0.451 363 T N -5.369 109.200 114.554 0.025 0.000 3.040 363 T HA 0.489 4.832 4.350 -0.011 0.000 0.266 363 T C 0.053 174.754 174.700 0.002 0.000 1.005 363 T CA 0.147 62.260 62.100 0.021 0.000 0.906 363 T CB 0.233 69.122 68.868 0.035 0.000 1.082 363 T HN 0.023 nan 8.240 nan 0.000 0.531 364 V N 2.343 122.237 119.914 -0.034 0.000 2.656 364 V HA 0.697 4.811 4.120 -0.011 0.000 0.307 364 V C 0.426 176.382 176.094 -0.231 0.000 1.051 364 V CA -0.189 62.050 62.300 -0.102 0.000 0.893 364 V CB 2.103 33.864 31.823 -0.102 0.000 0.999 364 V HN 0.475 nan 8.190 nan 0.000 0.426 365 S N 0.825 116.346 115.700 -0.299 0.000 2.960 365 S HA 0.124 4.587 4.470 -0.011 0.000 0.256 365 S C 0.368 174.620 174.600 -0.580 0.000 1.017 365 S CA 0.282 58.124 58.200 -0.597 0.000 1.144 365 S CB 0.214 63.193 63.200 -0.369 0.000 1.109 365 S HN 0.838 nan 8.310 nan 0.000 0.638 366 D N 0.399 120.595 120.400 -0.340 0.000 2.525 366 D HA 0.215 4.848 4.640 -0.011 0.000 0.231 366 D C 0.945 177.145 176.300 -0.167 0.000 1.216 366 D CA 0.023 53.904 54.000 -0.198 0.000 0.813 366 D CB -0.572 40.175 40.800 -0.088 0.000 1.108 366 D HN 0.340 nan 8.370 nan 0.000 0.524 367 G N 0.689 109.317 108.800 -0.286 0.000 2.484 367 G HA2 0.275 4.229 3.960 -0.011 0.000 0.235 367 G HA3 0.275 4.229 3.960 -0.011 0.000 0.235 367 G C -0.217 174.577 174.900 -0.176 0.000 1.282 367 G CA -0.197 44.751 45.100 -0.253 0.000 0.857 367 G HN 0.055 nan 8.290 nan 0.000 0.571 368 K N 1.154 121.533 120.400 -0.035 0.000 2.259 368 K HA 0.408 4.721 4.320 -0.011 0.000 0.249 368 K C -0.612 175.722 176.600 -0.442 0.000 0.942 368 K CA -0.515 55.551 56.287 -0.368 0.000 0.816 368 K CB 2.482 34.657 32.500 -0.542 0.000 1.155 368 K HN 0.591 nan 8.250 nan 0.000 0.428 369 E N 1.759 121.567 120.200 -0.653 0.000 2.256 369 E HA 0.340 4.684 4.350 -0.011 0.000 0.268 369 E C -1.232 175.035 176.600 -0.555 0.000 0.877 369 E CA -0.747 55.425 56.400 -0.379 0.000 0.757 369 E CB 1.936 31.578 29.700 -0.097 0.000 1.183 369 E HN 0.351 nan 8.360 nan 0.000 0.418 370 W N 1.704 122.995 121.300 -0.014 0.000 2.538 370 W HA 0.516 5.169 4.660 -0.011 0.000 0.322 370 W C -0.143 176.309 176.519 -0.112 0.000 1.028 370 W CA -0.961 56.313 57.345 -0.118 0.000 1.228 370 W CB 2.125 31.534 29.460 -0.085 0.000 1.356 370 W HN 0.637 nan 8.180 nan 0.000 0.452 371 G N 1.022 109.846 108.800 0.039 0.000 2.461 371 G HA2 0.723 4.676 3.960 -0.011 0.000 0.323 371 G HA3 0.723 4.676 3.960 -0.011 0.000 0.323 371 G C -1.114 173.766 174.900 -0.033 0.000 1.229 371 G CA -0.619 44.496 45.100 0.025 0.000 0.941 371 G HN 0.564 nan 8.290 nan 0.000 0.477 372 R N 1.400 121.932 120.500 0.054 0.000 2.513 372 R HA 0.849 5.182 4.340 -0.011 0.000 0.301 372 R C -0.593 175.743 176.300 0.060 0.000 0.968 372 R CA -0.758 55.417 56.100 0.124 0.000 0.872 372 R CB 1.157 31.576 30.300 0.200 0.000 1.177 372 R HN 0.729 nan 8.270 nan 0.000 0.444 373 E N 0.492 120.715 120.200 0.039 0.000 2.383 373 E HA 0.659 5.002 4.350 -0.011 0.000 0.275 373 E C -1.339 175.263 176.600 0.004 0.000 0.918 373 E CA -0.968 55.445 56.400 0.022 0.000 0.764 373 E CB 2.602 32.281 29.700 -0.036 0.000 1.252 373 E HN 0.533 nan 8.360 nan 0.000 0.449 374 S N 0.948 116.653 115.700 0.008 0.000 2.537 374 S HA 0.374 4.837 4.470 -0.011 0.000 0.270 374 S C -1.898 172.644 174.600 -0.096 0.000 1.142 374 S CA -0.630 57.530 58.200 -0.067 0.000 0.870 374 S CB 1.647 64.745 63.200 -0.171 0.000 1.112 374 S HN 0.533 nan 8.310 nan 0.000 0.466 375 E N 2.698 122.849 120.200 -0.082 0.000 2.278 375 E HA 0.550 4.893 4.350 -0.011 0.000 0.272 375 E C -1.763 174.813 176.600 -0.039 0.000 0.890 375 E CA -0.665 55.679 56.400 -0.094 0.000 0.770 375 E CB 1.744 31.474 29.700 0.051 0.000 1.212 375 E HN 0.447 nan 8.360 nan 0.000 0.415 376 V N 2.472 122.375 119.914 -0.018 0.000 2.398 376 V HA 0.775 4.889 4.120 -0.011 0.000 0.286 376 V C -0.167 176.022 176.094 0.158 0.000 1.026 376 V CA -0.467 61.918 62.300 0.141 0.000 0.868 376 V CB 1.063 33.067 31.823 0.301 0.000 0.982 376 V HN 0.720 nan 8.190 nan 0.000 0.443 377 A N 4.517 127.427 122.820 0.150 0.000 2.374 377 A HA 0.809 5.122 4.320 -0.011 0.000 0.305 377 A C -1.749 175.962 177.584 0.211 0.000 1.053 377 A CA -0.526 51.599 52.037 0.147 0.000 0.726 377 A CB 1.449 20.505 19.000 0.093 0.000 1.229 377 A HN 0.772 nan 8.150 nan 0.000 0.431 378 Y N 1.166 121.487 120.300 0.034 0.000 2.391 378 Y HA 0.635 5.179 4.550 -0.011 0.000 0.341 378 Y C -0.354 175.560 175.900 0.022 0.000 0.965 378 Y CA -0.505 57.607 58.100 0.020 0.000 1.067 378 Y CB 2.285 40.748 38.460 0.005 0.000 1.199 378 Y HN 0.584 nan 8.280 nan 0.000 0.450 379 T N 5.706 119.924 114.554 -0.560 0.000 2.791 379 T HA 0.369 4.713 4.350 -0.011 0.000 0.288 379 T C -0.774 173.474 174.700 -0.752 0.000 0.999 379 T CA -0.617 61.207 62.100 -0.459 0.000 0.952 379 T CB 0.789 69.513 68.868 -0.240 0.000 0.938 379 T HN 0.433 nan 8.240 nan 0.000 0.444 380 V N 4.550 124.173 119.914 -0.485 0.000 2.540 380 V HA 0.028 4.141 4.120 -0.011 0.000 0.297 380 V C 1.257 177.247 176.094 -0.172 0.000 1.024 380 V CA 0.211 62.331 62.300 -0.299 0.000 1.105 380 V CB 0.818 32.620 31.823 -0.036 0.000 0.938 380 V HN 0.851 nan 8.190 nan 0.000 0.482 381 Q N 2.388 122.118 119.800 -0.116 0.000 2.349 381 Q HA 0.121 4.455 4.340 -0.011 0.000 0.209 381 Q C 0.805 176.795 176.000 -0.017 0.000 0.920 381 Q CA 0.646 56.409 55.803 -0.067 0.000 0.901 381 Q CB 0.853 29.570 28.738 -0.035 0.000 1.021 381 Q HN 0.908 nan 8.270 nan 0.000 0.519 382 S N -1.641 114.063 115.700 0.007 0.000 2.549 382 S HA 0.812 5.275 4.470 -0.011 0.000 0.280 382 S C 0.121 174.738 174.600 0.028 0.000 1.109 382 S CA -0.072 58.139 58.200 0.018 0.000 0.905 382 S CB 2.755 65.969 63.200 0.022 0.000 1.081 382 S HN 0.389 nan 8.310 nan 0.000 0.477 383 G N 1.373 110.190 108.800 0.029 0.000 2.297 383 G HA2 0.045 3.999 3.960 -0.011 0.000 0.209 383 G HA3 0.045 3.999 3.960 -0.011 0.000 0.209 383 G C 0.484 175.406 174.900 0.037 0.000 1.267 383 G CA 0.579 45.697 45.100 0.030 0.000 1.127 383 G HN 1.647 nan 8.290 nan 0.000 0.498 384 T N -0.397 114.173 114.554 0.028 0.000 2.939 384 T HA 0.204 4.547 4.350 -0.011 0.000 0.254 384 T C 2.331 177.049 174.700 0.031 0.000 1.041 384 T CA 1.341 63.456 62.100 0.025 0.000 1.142 384 T CB -0.153 68.712 68.868 -0.004 0.000 0.874 384 T HN 0.499 nan 8.240 nan 0.000 0.452 385 L N 1.602 122.830 121.223 0.009 0.000 2.737 385 L HA 0.208 4.542 4.340 -0.011 0.000 0.246 385 L C 1.395 178.345 176.870 0.134 0.000 1.153 385 L CA -0.307 54.550 54.840 0.027 0.000 0.920 385 L CB -1.332 40.725 42.059 -0.004 0.000 1.090 385 L HN 0.372 nan 8.230 nan 0.000 0.430 386 K N 0.718 121.199 120.400 0.134 0.000 2.412 386 K HA 0.104 4.417 4.320 -0.011 0.000 0.281 386 K C 1.024 177.694 176.600 0.117 0.000 1.027 386 K CA 0.236 56.577 56.287 0.090 0.000 0.989 386 K CB -0.106 32.426 32.500 0.054 0.000 0.935 386 K HN 0.486 nan 8.250 nan 0.000 0.475 387 N N -1.523 117.191 118.700 0.022 0.000 2.980 387 N HA -0.153 4.581 4.740 -0.011 0.000 0.213 387 N C 0.034 175.553 175.510 0.015 0.000 0.892 387 N CA 0.779 53.806 53.050 -0.038 0.000 1.025 387 N CB -1.378 37.025 38.487 -0.139 0.000 1.030 387 N HN 0.622 nan 8.380 nan 0.000 0.585 388 L N 2.793 124.120 121.223 0.173 0.000 2.601 388 L HA 0.143 4.476 4.340 -0.011 0.000 0.277 388 L C 0.457 177.351 176.870 0.040 0.000 1.219 388 L CA 0.726 55.678 54.840 0.187 0.000 0.915 388 L CB -0.078 42.081 42.059 0.167 0.000 1.160 388 L HN 0.192 nan 8.230 nan 0.000 0.494 389 N N 3.833 122.556 118.700 0.039 0.000 2.372 389 N HA 0.600 5.333 4.740 -0.011 0.000 0.285 389 N C -1.668 173.863 175.510 0.035 0.000 1.008 389 N CA -0.461 52.593 53.050 0.007 0.000 0.880 389 N CB 0.895 39.374 38.487 -0.012 0.000 1.239 389 N HN 0.490 nan 8.380 nan 0.000 0.484 390 L N 2.779 124.037 121.223 0.059 0.000 2.325 390 L HA 0.515 4.848 4.340 -0.011 0.000 0.281 390 L C -0.281 176.636 176.870 0.078 0.000 1.004 390 L CA -0.397 54.489 54.840 0.076 0.000 0.823 390 L CB 1.690 43.815 42.059 0.110 0.000 1.236 390 L HN 0.409 nan 8.230 nan 0.000 0.415 391 K N 2.405 122.831 120.400 0.043 0.000 2.413 391 K HA 0.357 4.671 4.320 -0.011 0.000 0.257 391 K C -1.651 175.003 176.600 0.090 0.000 0.946 391 K CA -0.584 55.725 56.287 0.037 0.000 0.823 391 K CB 1.901 34.366 32.500 -0.058 0.000 1.109 391 K HN 0.465 nan 8.250 nan 0.000 0.427 392 W N 5.331 126.593 121.300 -0.063 0.000 2.278 392 W HA 0.334 4.987 4.660 -0.010 0.000 0.317 392 W C -0.864 175.606 176.519 -0.081 0.000 1.030 392 W CA -0.987 56.314 57.345 -0.074 0.000 1.334 392 W CB 0.636 30.073 29.460 -0.040 0.000 1.215 392 W HN 0.419 nan 8.180 nan 0.000 0.405 393 R N 4.889 125.196 120.500 -0.321 0.000 2.294 393 R HA 0.327 4.660 4.340 -0.011 0.000 0.319 393 R C -0.810 175.195 176.300 -0.491 0.000 0.984 393 R CA -0.726 55.088 56.100 -0.477 0.000 0.861 393 R CB 1.297 31.258 30.300 -0.565 0.000 1.104 393 R HN 0.480 nan 8.270 nan 0.000 0.451 394 N N 0.274 118.682 118.700 -0.486 0.000 2.269 394 N HA 0.392 5.126 4.740 -0.011 0.000 0.304 394 N C -1.609 173.838 175.510 -0.105 0.000 1.072 394 N CA -0.340 52.527 53.050 -0.306 0.000 0.802 394 N CB 1.859 40.080 38.487 -0.443 0.000 1.348 394 N HN 0.378 nan 8.380 nan 0.000 0.484 395 S N 0.542 116.230 115.700 -0.020 0.000 2.541 395 S HA 0.598 5.062 4.470 -0.011 0.000 0.271 395 S C -1.455 173.169 174.600 0.041 0.000 1.133 395 S CA -0.603 57.629 58.200 0.053 0.000 0.876 395 S CB 1.837 65.123 63.200 0.144 0.000 1.105 395 S HN 0.531 nan 8.310 nan 0.000 0.470 396 T N 2.612 117.169 114.554 0.004 0.000 2.861 396 T HA 0.639 4.982 4.350 -0.011 0.000 0.287 396 T C -1.087 173.513 174.700 -0.165 0.000 1.003 396 T CA -0.452 61.609 62.100 -0.064 0.000 0.977 396 T CB 1.366 70.222 68.868 -0.019 0.000 0.996 396 T HN 0.466 nan 8.240 nan 0.000 0.448 397 M N 3.658 123.001 119.600 -0.429 0.000 2.259 397 M HA 0.599 5.072 4.480 -0.011 0.000 0.304 397 M C -1.436 174.671 176.300 -0.320 0.000 1.019 397 M CA -0.567 54.439 55.300 -0.489 0.000 0.922 397 M CB 1.115 33.069 32.600 -1.075 0.000 1.600 397 M HN 0.293 nan 8.290 nan 0.000 0.433 398 R N 4.191 124.652 120.500 -0.064 0.000 2.686 398 R HA 0.719 5.053 4.340 -0.011 0.000 0.283 398 R C -1.122 175.305 176.300 0.213 0.000 0.978 398 R CA -0.644 55.496 56.100 0.067 0.000 0.897 398 R CB 2.341 32.713 30.300 0.121 0.000 1.192 398 R HN 0.820 nan 8.270 nan 0.000 0.457 399 R N 0.467 121.037 120.500 0.117 0.000 2.698 399 R HA 0.210 4.543 4.340 -0.011 0.000 0.275 399 R C -0.214 176.154 176.300 0.113 0.000 1.001 399 R CA -0.746 55.368 56.100 0.025 0.000 0.896 399 R CB 1.645 31.655 30.300 -0.485 0.000 1.218 399 R HN 0.567 nan 8.270 nan 0.000 0.462 400 D N 0.729 121.277 120.400 0.247 0.000 2.349 400 D HA -0.025 4.608 4.640 -0.011 0.000 0.214 400 D C 0.802 177.215 176.300 0.188 0.000 1.063 400 D CA 0.062 54.202 54.000 0.234 0.000 0.847 400 D CB -0.046 40.952 40.800 0.330 0.000 0.933 400 D HN 0.537 nan 8.370 nan 0.000 0.513 401 F N -0.589 119.392 119.950 0.052 0.000 2.706 401 F HA 0.480 5.000 4.527 -0.011 0.000 0.313 401 F C 0.126 175.936 175.800 0.018 0.000 1.096 401 F CA -0.352 57.660 58.000 0.019 0.000 1.219 401 F CB 0.180 39.173 39.000 -0.012 0.000 1.051 401 F HN -0.001 nan 8.300 nan 0.000 0.568 402 S N -0.967 114.496 115.700 -0.394 0.000 2.656 402 S HA 0.518 4.981 4.470 -0.011 0.000 0.273 402 S C -0.096 174.391 174.600 -0.188 0.000 1.168 402 S CA -0.218 57.824 58.200 -0.263 0.000 0.817 402 S CB 0.699 63.673 63.200 -0.377 0.000 1.146 402 S HN 0.233 nan 8.310 nan 0.000 0.475 403 N N -0.013 118.622 118.700 -0.107 0.000 2.336 403 N HA 0.145 4.878 4.740 -0.011 0.000 0.189 403 N C 0.540 176.043 175.510 -0.012 0.000 1.113 403 N CA 0.253 53.269 53.050 -0.057 0.000 0.858 403 N CB -0.565 37.891 38.487 -0.051 0.000 0.970 403 N HN 0.613 nan 8.380 nan 0.000 0.471 404 N N 1.720 120.406 118.700 -0.023 0.000 3.127 404 N HA 0.009 4.742 4.740 -0.011 0.000 0.317 404 N C -1.025 174.629 175.510 0.241 0.000 1.242 404 N CA 0.204 53.339 53.050 0.143 0.000 1.203 404 N CB -0.702 37.848 38.487 0.105 0.000 1.462 404 N HN 0.568 nan 8.380 nan 0.000 0.546 405 E N 0.805 121.164 120.200 0.265 0.000 2.212 405 E HA 0.462 4.805 4.350 -0.011 0.000 0.268 405 E C -0.838 175.949 176.600 0.311 0.000 0.902 405 E CA -0.689 55.764 56.400 0.090 0.000 0.779 405 E CB 1.347 31.072 29.700 0.040 0.000 1.172 405 E HN 0.336 nan 8.360 nan 0.000 0.409 406 F N -1.024 118.972 119.950 0.077 0.000 2.807 406 F HA 0.454 4.975 4.527 -0.011 0.000 0.316 406 F C -1.478 174.299 175.800 -0.038 0.000 1.162 406 F CA -1.252 56.744 58.000 -0.006 0.000 0.910 406 F CB 0.968 39.874 39.000 -0.158 0.000 1.314 406 F HN 0.091 nan 8.300 nan 0.000 0.454 407 D N 0.600 121.128 120.400 0.214 0.000 2.269 407 D HA 0.531 5.165 4.640 -0.011 0.000 0.244 407 D C -1.413 174.953 176.300 0.111 0.000 0.992 407 D CA -0.257 53.823 54.000 0.133 0.000 0.894 407 D CB 2.349 43.186 40.800 0.062 0.000 1.248 407 D HN 0.767 nan 8.370 nan 0.000 0.468 408 E N 1.022 121.255 120.200 0.056 0.000 2.335 408 E HA 0.284 4.627 4.350 -0.011 0.000 0.280 408 E C -1.553 174.980 176.600 -0.112 0.000 0.918 408 E CA -0.687 55.663 56.400 -0.083 0.000 0.765 408 E CB 1.492 31.161 29.700 -0.052 0.000 1.218 408 E HN 0.233 nan 8.360 nan 0.000 0.425 409 N N 2.783 121.368 118.700 -0.191 0.000 2.258 409 N HA 0.470 5.203 4.740 -0.011 0.000 0.299 409 N C -1.265 174.082 175.510 -0.273 0.000 1.047 409 N CA -0.596 52.402 53.050 -0.088 0.000 0.814 409 N CB 1.982 40.550 38.487 0.136 0.000 1.413 409 N HN 0.396 nan 8.380 nan 0.000 0.478 410 R N 0.980 121.376 120.500 -0.173 0.000 2.621 410 R HA 0.562 4.895 4.340 -0.011 0.000 0.292 410 R C -1.130 175.175 176.300 0.008 0.000 0.969 410 R CA -0.890 55.113 56.100 -0.163 0.000 0.887 410 R CB 2.074 32.216 30.300 -0.264 0.000 1.180 410 R HN 0.291 nan 8.270 nan 0.000 0.450 411 L N 4.238 125.489 121.223 0.046 0.000 2.381 411 L HA 0.591 4.925 4.340 -0.011 0.000 0.274 411 L C -1.365 175.449 176.870 -0.093 0.000 0.988 411 L CA -0.435 54.438 54.840 0.055 0.000 0.824 411 L CB 1.732 43.875 42.059 0.140 0.000 1.263 411 L HN 0.598 nan 8.230 nan 0.000 0.410 412 I N 6.455 126.927 120.570 -0.163 0.000 2.497 412 I HA 0.425 4.588 4.170 -0.011 0.000 0.284 412 I C -0.918 175.159 176.117 -0.067 0.000 1.060 412 I CA -0.359 60.795 61.300 -0.244 0.000 1.071 412 I CB 1.602 39.302 38.000 -0.501 0.000 1.216 412 I HN 0.424 nan 8.210 nan 0.000 0.442 413 I N 5.438 126.014 120.570 0.010 0.000 2.378 413 I HA 0.492 4.656 4.170 -0.011 0.000 0.291 413 I C -0.078 176.062 176.117 0.040 0.000 0.992 413 I CA -0.241 61.082 61.300 0.039 0.000 1.154 413 I CB 2.047 40.088 38.000 0.068 0.000 1.315 413 I HN 0.640 nan 8.210 nan 0.000 0.448 414 S N 5.109 120.835 115.700 0.044 0.000 2.546 414 S HA 0.535 4.999 4.470 -0.011 0.000 0.272 414 S C -1.415 173.243 174.600 0.096 0.000 1.140 414 S CA -0.778 57.452 58.200 0.049 0.000 0.920 414 S CB 1.667 64.874 63.200 0.011 0.000 1.083 414 S HN 0.494 nan 8.310 nan 0.000 0.476 415 Y N 3.707 123.988 120.300 -0.031 0.000 2.328 415 Y HA 0.614 5.157 4.550 -0.011 0.000 0.336 415 Y C -2.786 173.102 175.900 -0.019 0.000 0.960 415 Y CA -2.211 55.875 58.100 -0.024 0.000 1.134 415 Y CB 2.308 40.756 38.460 -0.019 0.000 1.166 415 Y HN 0.549 nan 8.280 nan 0.000 0.464 416 P HA 0.154 nan 4.420 nan 0.000 0.284 416 P C -1.053 175.903 177.300 -0.574 0.000 1.432 416 P CA -0.320 62.520 63.100 -0.433 0.000 0.929 416 P CB 1.171 32.691 31.700 -0.301 0.000 1.158 417 L N 3.335 124.394 121.223 -0.274 0.000 2.278 417 L HA 0.310 4.643 4.340 -0.011 0.000 0.287 417 L C 0.386 177.220 176.870 -0.060 0.000 1.072 417 L CA -0.093 54.689 54.840 -0.096 0.000 0.819 417 L CB 0.602 42.732 42.059 0.119 0.000 1.176 417 L HN 0.221 nan 8.230 nan 0.000 0.435 418 S N 4.791 120.456 115.700 -0.058 0.000 2.481 418 S HA 0.435 4.898 4.470 -0.011 0.000 0.276 418 S C 0.022 174.618 174.600 -0.006 0.000 1.247 418 S CA -0.508 57.669 58.200 -0.037 0.000 1.053 418 S CB -0.086 63.092 63.200 -0.038 0.000 0.925 418 S HN 0.516 nan 8.310 nan 0.000 0.491 419 L N 0.000 121.217 121.223 -0.011 0.000 2.949 419 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 419 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 419 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502