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_C 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 3.964 3.960 0.006 0.000 0.244 32 G C 0.000 174.995 174.900 0.159 0.000 0.946 32 G CA 0.000 45.186 45.100 0.143 0.000 0.502 33 F N 0.298 120.281 119.950 0.055 0.000 2.095 33 F HA 0.020 4.551 4.527 0.006 0.000 0.298 33 F C 2.118 177.917 175.800 -0.002 0.000 1.104 33 F CA 1.999 60.014 58.000 0.025 0.000 1.232 33 F CB 0.097 39.136 39.000 0.065 0.000 0.987 33 F HN 0.243 nan 8.300 nan 0.000 0.475 34 L N -0.208 121.132 121.223 0.194 0.000 2.354 34 L HA 0.001 4.345 4.340 0.006 0.000 0.212 34 L C 2.107 178.988 176.870 0.019 0.000 1.091 34 L CA 0.580 55.477 54.840 0.095 0.000 0.828 34 L CB -0.471 41.698 42.059 0.183 0.000 0.973 34 L HN 0.177 nan 8.230 nan 0.000 0.461 35 E N -1.085 119.136 120.200 0.034 0.000 2.472 35 E HA -0.043 4.310 4.350 0.006 0.000 0.196 35 E C 0.022 176.619 176.600 -0.005 0.000 1.033 35 E CA 0.385 56.796 56.400 0.018 0.000 0.886 35 E CB 0.157 29.879 29.700 0.035 0.000 0.944 35 E HN 0.351 nan 8.360 nan 0.000 0.492 36 D N 1.443 121.827 120.400 -0.026 0.000 2.402 36 D HA 0.227 4.870 4.640 0.006 0.000 0.216 36 D C 0.213 176.447 176.300 -0.109 0.000 1.128 36 D CA -0.060 53.910 54.000 -0.049 0.000 0.833 36 D CB 0.644 41.425 40.800 -0.031 0.000 0.971 36 D HN 0.209 nan 8.370 nan 0.000 0.503 37 A N 0.784 123.523 122.820 -0.136 0.000 2.462 37 A HA 0.290 4.614 4.320 0.006 0.000 0.243 37 A C 0.249 177.759 177.584 -0.122 0.000 1.076 37 A CA 0.133 52.059 52.037 -0.184 0.000 0.773 37 A CB 0.388 19.273 19.000 -0.191 0.000 1.010 37 A HN 0.107 nan 8.150 nan 0.000 0.493 38 Q N 0.857 120.580 119.800 -0.129 0.000 2.961 38 Q HA 0.535 4.878 4.340 0.006 0.000 0.223 38 Q C -1.016 174.932 176.000 -0.086 0.000 0.859 38 Q CA -0.197 55.551 55.803 -0.091 0.000 0.771 38 Q CB 1.164 29.851 28.738 -0.085 0.000 1.389 38 Q HN 1.119 nan 8.270 nan 0.000 0.460 39 A N 3.441 126.221 122.820 -0.067 0.000 2.340 39 A HA 0.877 5.201 4.320 0.006 0.000 0.331 39 A C -0.960 176.602 177.584 -0.037 0.000 1.140 39 A CA -0.606 51.399 52.037 -0.054 0.000 0.801 39 A CB 1.131 20.102 19.000 -0.048 0.000 1.234 39 A HN 0.720 nan 8.150 nan 0.000 0.469 40 N N 0.541 119.224 118.700 -0.028 0.000 2.287 40 N HA 0.410 5.154 4.740 0.006 0.000 0.289 40 N C -2.016 173.496 175.510 0.003 0.000 1.066 40 N CA -0.467 52.570 53.050 -0.023 0.000 0.841 40 N CB 2.128 40.590 38.487 -0.041 0.000 1.599 40 N HN 0.488 nan 8.380 nan 0.000 0.476 41 L N 1.639 122.876 121.223 0.023 0.000 2.295 41 L HA 0.453 4.797 4.340 0.006 0.000 0.281 41 L C -0.423 176.489 176.870 0.071 0.000 1.018 41 L CA 0.006 54.889 54.840 0.072 0.000 0.841 41 L CB 0.982 43.107 42.059 0.110 0.000 1.218 41 L HN 0.430 nan 8.230 nan 0.000 0.424 42 T N 5.884 120.473 114.554 0.058 0.000 2.767 42 T HA 0.561 4.915 4.350 0.006 0.000 0.288 42 T C -0.490 174.230 174.700 0.034 0.000 0.963 42 T CA -0.227 61.890 62.100 0.028 0.000 1.019 42 T CB 0.658 69.527 68.868 0.001 0.000 0.923 42 T HN 0.222 nan 8.240 nan 0.000 0.468 43 L N 3.955 125.197 121.223 0.032 0.000 2.272 43 L HA 0.564 4.908 4.340 0.006 0.000 0.289 43 L C 0.402 177.231 176.870 -0.069 0.000 1.032 43 L CA -0.165 54.626 54.840 -0.081 0.000 0.810 43 L CB 0.984 43.043 42.059 -0.000 0.000 1.205 43 L HN 0.437 nan 8.230 nan 0.000 0.422 44 R N 2.894 123.314 120.500 -0.133 0.000 2.451 44 R HA 0.367 4.711 4.340 0.006 0.000 0.307 44 R C -1.028 175.270 176.300 -0.004 0.000 0.965 44 R CA -0.446 55.635 56.100 -0.031 0.000 0.865 44 R CB 1.000 31.310 30.300 0.016 0.000 1.174 44 R HN 0.680 nan 8.270 nan 0.000 0.455 45 N N 5.162 123.897 118.700 0.058 0.000 2.425 45 N HA 0.206 4.949 4.740 0.006 0.000 0.268 45 N C -1.658 174.027 175.510 0.292 0.000 0.991 45 N CA -0.101 53.050 53.050 0.167 0.000 0.931 45 N CB 0.947 39.537 38.487 0.170 0.000 1.130 45 N HN 0.534 nan 8.380 nan 0.000 0.493 46 F N 4.607 124.730 119.950 0.288 0.000 2.496 46 F HA 0.260 4.791 4.527 0.006 0.000 0.341 46 F C -1.242 174.816 175.800 0.431 0.000 1.134 46 F CA -1.047 57.122 58.000 0.282 0.000 0.968 46 F CB 0.949 40.066 39.000 0.195 0.000 1.205 46 F HN 0.440 nan 8.300 nan 0.000 0.436 47 Y N 7.170 127.753 120.300 0.471 0.000 2.331 47 Y HA 0.475 5.029 4.550 0.007 0.000 0.338 47 Y C -1.929 174.139 175.900 0.280 0.000 0.992 47 Y CA -1.399 56.761 58.100 0.100 0.000 1.121 47 Y CB 1.139 39.292 38.460 -0.512 0.000 1.184 47 Y HN 0.514 nan 8.280 nan 0.000 0.469 48 F N 7.768 127.427 119.950 -0.486 0.000 2.553 48 F HA 0.399 4.930 4.527 0.006 0.000 0.335 48 F C -1.227 174.183 175.800 -0.650 0.000 1.148 48 F CA -0.671 57.095 58.000 -0.390 0.000 0.963 48 F CB 0.806 39.659 39.000 -0.246 0.000 1.217 48 F HN 0.577 nan 8.300 nan 0.000 0.441 49 N N 5.987 124.374 118.700 -0.522 0.000 2.576 49 N HA 0.233 4.977 4.740 0.006 0.000 0.269 49 N C -1.589 173.785 175.510 -0.227 0.000 1.058 49 N CA -0.488 52.353 53.050 -0.349 0.000 0.860 49 N CB 1.273 39.523 38.487 -0.396 0.000 1.249 49 N HN 0.787 nan 8.380 nan 0.000 0.525 50 R N 3.186 123.595 120.500 -0.151 0.000 2.265 50 R HA 0.313 4.657 4.340 0.006 0.000 0.328 50 R C -0.964 175.144 176.300 -0.320 0.000 0.969 50 R CA -0.591 55.337 56.100 -0.287 0.000 0.832 50 R CB 0.362 30.394 30.300 -0.447 0.000 1.139 50 R HN 0.409 nan 8.270 nan 0.000 0.457 51 N N 4.574 123.146 118.700 -0.213 0.000 2.414 51 N HA 0.113 4.856 4.740 0.006 0.000 0.256 51 N C -1.367 174.050 175.510 -0.155 0.000 1.029 51 N CA -0.342 52.635 53.050 -0.122 0.000 0.948 51 N CB 0.381 38.858 38.487 -0.017 0.000 1.102 51 N HN 0.332 nan 8.380 nan 0.000 0.496 52 F N 1.748 121.751 119.950 0.088 0.000 2.504 52 F HA 0.165 4.695 4.527 0.006 0.000 0.369 52 F C 1.944 177.792 175.800 0.080 0.000 1.082 52 F CA -0.037 58.030 58.000 0.112 0.000 1.216 52 F CB 1.233 40.276 39.000 0.071 0.000 1.108 52 F HN 0.481 nan 8.300 nan 0.000 0.554 53 T N 1.472 116.169 114.554 0.238 0.000 3.044 53 T HA 0.067 4.421 4.350 0.006 0.000 0.260 53 T C 0.223 174.985 174.700 0.103 0.000 1.019 53 T CA -0.048 62.130 62.100 0.130 0.000 0.921 53 T CB -0.470 68.445 68.868 0.078 0.000 1.053 53 T HN 0.360 nan 8.240 nan 0.000 0.533 54 N N 2.435 121.211 118.700 0.126 0.000 2.426 54 N HA 0.302 5.046 4.740 0.006 0.000 0.257 54 N C -1.915 173.631 175.510 0.061 0.000 1.002 54 N CA -1.893 51.201 53.050 0.075 0.000 0.942 54 N CB 2.205 40.730 38.487 0.064 0.000 1.112 54 N HN 0.110 nan 8.380 nan 0.000 0.499 55 P HA 0.013 nan 4.420 nan 0.000 0.237 55 P C 0.848 178.157 177.300 0.015 0.000 1.178 55 P CA 0.614 63.732 63.100 0.031 0.000 0.766 55 P CB 0.359 32.074 31.700 0.025 0.000 0.876 56 T N -0.402 114.159 114.554 0.011 0.000 2.746 56 T HA -0.133 4.220 4.350 0.006 0.000 0.267 56 T C 1.044 175.733 174.700 -0.019 0.000 1.039 56 T CA 0.930 63.029 62.100 -0.001 0.000 1.142 56 T CB -0.322 68.547 68.868 0.000 0.000 0.866 56 T HN 0.190 nan 8.240 nan 0.000 0.444 57 K N 1.390 121.775 120.400 -0.025 0.000 2.416 57 K HA 0.345 4.669 4.320 0.006 0.000 0.283 57 K C 1.255 177.803 176.600 -0.086 0.000 1.037 57 K CA -0.103 56.134 56.287 -0.083 0.000 0.995 57 K CB 0.637 33.055 32.500 -0.138 0.000 0.938 57 K HN 0.136 nan 8.250 nan 0.000 0.475 58 A N 4.395 127.153 122.820 -0.103 0.000 1.836 58 A HA -0.221 4.103 4.320 0.006 0.000 0.215 58 A C 0.817 178.354 177.584 -0.079 0.000 1.214 58 A CA 1.144 53.133 52.037 -0.079 0.000 0.636 58 A CB -0.670 18.282 19.000 -0.081 0.000 0.847 58 A HN 0.884 nan 8.150 nan 0.000 0.451 59 Q N -0.006 119.719 119.800 -0.125 0.000 2.269 59 Q HA 0.196 4.540 4.340 0.006 0.000 0.300 59 Q C 0.966 176.939 176.000 -0.046 0.000 1.070 59 Q CA 0.374 56.114 55.803 -0.105 0.000 0.957 59 Q CB 0.485 29.116 28.738 -0.178 0.000 1.131 59 Q HN 0.451 nan 8.270 nan 0.000 0.377 60 G N 4.200 113.037 108.800 0.063 0.000 2.662 60 G HA2 -0.008 3.955 3.960 0.006 0.000 0.212 60 G HA3 -0.008 3.955 3.960 0.006 0.000 0.212 60 G C -0.220 174.847 174.900 0.277 0.000 1.141 60 G CA 0.488 45.678 45.100 0.150 0.000 0.797 60 G HN 0.660 nan 8.290 nan 0.000 0.531 61 K N -1.780 118.784 120.400 0.275 0.000 2.578 61 K HA 0.707 5.031 4.320 0.006 0.000 0.287 61 K C -2.018 174.725 176.600 0.238 0.000 1.010 61 K CA -0.866 55.583 56.287 0.269 0.000 0.889 61 K CB 1.517 34.079 32.500 0.103 0.000 1.514 61 K HN 0.072 nan 8.250 nan 0.000 0.424 62 A N 1.417 124.315 122.820 0.130 0.000 2.363 62 A HA 0.410 4.734 4.320 0.006 0.000 0.296 62 A C -1.286 176.297 177.584 -0.001 0.000 1.237 62 A CA -0.470 51.606 52.037 0.064 0.000 0.773 62 A CB 0.801 19.842 19.000 0.068 0.000 1.153 62 A HN 0.737 nan 8.150 nan 0.000 0.473 63 E N 2.810 123.006 120.200 -0.007 0.000 2.265 63 E HA 0.493 4.847 4.350 0.006 0.000 0.262 63 E C -1.146 175.455 176.600 0.001 0.000 0.889 63 E CA -0.166 56.222 56.400 -0.021 0.000 0.789 63 E CB 1.209 30.917 29.700 0.014 0.000 1.221 63 E HN 0.690 nan 8.360 nan 0.000 0.414 64 E N 2.733 122.924 120.200 -0.016 0.000 2.369 64 E HA 0.482 4.836 4.350 0.006 0.000 0.270 64 E C -1.858 174.881 176.600 0.232 0.000 0.909 64 E CA -0.880 55.555 56.400 0.058 0.000 0.775 64 E CB 1.615 31.274 29.700 -0.068 0.000 1.270 64 E HN 0.367 nan 8.360 nan 0.000 0.445 65 W N 2.717 124.070 121.300 0.088 0.000 2.756 65 W HA 0.376 5.040 4.660 0.006 0.000 0.333 65 W C -1.319 175.270 176.519 0.117 0.000 1.025 65 W CA -0.690 56.764 57.345 0.182 0.000 1.246 65 W CB 1.041 30.659 29.460 0.264 0.000 1.358 65 W HN 0.496 nan 8.180 nan 0.000 0.444 66 T N 1.626 116.411 114.554 0.384 0.000 2.924 66 T HA 0.698 5.052 4.350 0.006 0.000 0.291 66 T C -0.926 173.822 174.700 0.081 0.000 1.045 66 T CA -0.745 61.439 62.100 0.140 0.000 1.015 66 T CB 2.611 71.552 68.868 0.122 0.000 1.103 66 T HN 0.292 nan 8.240 nan 0.000 0.496 67 Q N 0.568 120.349 119.800 -0.032 0.000 2.356 67 Q HA 0.717 5.060 4.340 0.006 0.000 0.270 67 Q C -1.506 174.388 176.000 -0.176 0.000 1.058 67 Q CA -0.347 55.387 55.803 -0.115 0.000 0.802 67 Q CB 2.096 30.741 28.738 -0.155 0.000 1.303 67 Q HN 0.865 nan 8.270 nan 0.000 0.444 68 S N 2.626 118.117 115.700 -0.348 0.000 2.564 68 S HA 0.757 5.231 4.470 0.006 0.000 0.274 68 S C -1.461 172.840 174.600 -0.500 0.000 1.124 68 S CA -0.554 57.496 58.200 -0.250 0.000 0.869 68 S CB 0.788 63.943 63.200 -0.076 0.000 1.105 68 S HN 0.493 nan 8.310 nan 0.000 0.472 69 F N 1.298 121.276 119.950 0.047 0.000 2.536 69 F HA 0.564 5.094 4.527 0.006 0.000 0.322 69 F C -0.427 175.397 175.800 0.040 0.000 1.144 69 F CA -0.661 57.377 58.000 0.065 0.000 0.924 69 F CB 1.085 40.145 39.000 0.099 0.000 1.181 69 F HN 0.303 nan 8.300 nan 0.000 0.438 70 I N 5.038 125.702 120.570 0.155 0.000 2.390 70 I HA 0.247 4.421 4.170 0.006 0.000 0.283 70 I C -1.004 175.163 176.117 0.083 0.000 1.016 70 I CA -0.794 60.562 61.300 0.093 0.000 1.151 70 I CB 1.516 39.547 38.000 0.051 0.000 1.293 70 I HN 0.372 nan 8.210 nan 0.000 0.458 71 L N 6.419 127.686 121.223 0.074 0.000 2.295 71 L HA 0.326 4.670 4.340 0.006 0.000 0.288 71 L C -0.383 176.499 176.870 0.021 0.000 1.079 71 L CA 0.321 55.188 54.840 0.044 0.000 0.830 71 L CB 0.401 42.481 42.059 0.034 0.000 1.200 71 L HN 0.420 nan 8.230 nan 0.000 0.438 72 D N 4.657 125.062 120.400 0.009 0.000 2.473 72 D HA 0.531 5.175 4.640 0.006 0.000 0.226 72 D C -0.690 175.591 176.300 -0.033 0.000 1.089 72 D CA -0.083 53.914 54.000 -0.006 0.000 0.883 72 D CB 0.976 41.774 40.800 -0.002 0.000 1.029 72 D HN 0.645 nan 8.370 nan 0.000 0.517 73 A N 4.238 127.027 122.820 -0.050 0.000 2.258 73 A HA 0.546 4.870 4.320 0.006 0.000 0.316 73 A C -0.216 177.288 177.584 -0.134 0.000 1.279 73 A CA -0.665 51.320 52.037 -0.086 0.000 0.876 73 A CB 0.526 19.478 19.000 -0.080 0.000 1.170 73 A HN 0.436 nan 8.150 nan 0.000 0.520 74 K N 2.177 122.479 120.400 -0.164 0.000 2.463 74 K HA 0.439 4.763 4.320 0.006 0.000 0.255 74 K C 0.025 176.437 176.600 -0.313 0.000 0.942 74 K CA -0.376 55.773 56.287 -0.230 0.000 0.814 74 K CB 1.996 34.383 32.500 -0.188 0.000 1.122 74 K HN 0.839 nan 8.250 nan 0.000 0.425 75 S N 1.088 116.512 115.700 -0.459 0.000 2.655 75 S HA 0.485 4.959 4.470 0.006 0.000 0.265 75 S C 0.654 174.911 174.600 -0.572 0.000 1.240 75 S CA -0.682 57.125 58.200 -0.655 0.000 0.986 75 S CB 1.131 63.602 63.200 -1.216 0.000 0.985 75 S HN 0.606 nan 8.310 nan 0.000 0.562 76 G N -0.746 107.747 108.800 -0.511 0.000 2.557 76 G HA2 0.546 4.510 3.960 0.006 0.000 0.292 76 G HA3 0.546 4.510 3.960 0.006 0.000 0.292 76 G C -1.057 173.645 174.900 -0.330 0.000 1.237 76 G CA -0.951 43.960 45.100 -0.315 0.000 0.978 76 G HN 0.535 nan 8.290 nan 0.000 0.498 77 F N 0.483 120.438 119.950 0.009 0.000 2.410 77 F HA 0.320 4.851 4.527 0.006 0.000 0.348 77 F C 1.572 177.470 175.800 0.164 0.000 1.106 77 F CA -0.492 57.565 58.000 0.095 0.000 1.163 77 F CB 1.235 40.274 39.000 0.064 0.000 1.129 77 F HN 0.469 nan 8.300 nan 0.000 0.516 78 T N 0.929 115.750 114.554 0.445 0.000 2.946 78 T HA 0.076 4.430 4.350 0.006 0.000 0.312 78 T C -0.043 174.803 174.700 0.243 0.000 1.066 78 T CA -0.823 61.472 62.100 0.325 0.000 1.138 78 T CB 0.265 69.308 68.868 0.292 0.000 1.014 78 T HN 0.605 nan 8.240 nan 0.000 0.544 79 Q N 1.302 121.202 119.800 0.167 0.000 2.417 79 Q HA 0.552 4.896 4.340 0.006 0.000 0.241 79 Q C 0.785 176.839 176.000 0.090 0.000 1.008 79 Q CA -0.036 55.837 55.803 0.116 0.000 0.901 79 Q CB 0.763 29.553 28.738 0.087 0.000 1.259 79 Q HN 1.252 nan 8.270 nan 0.000 0.489 80 G N -0.341 108.495 108.800 0.061 0.000 2.354 80 G HA2 -0.162 3.802 3.960 0.006 0.000 0.582 80 G HA3 -0.162 3.802 3.960 0.006 0.000 0.582 80 G C 0.287 175.199 174.900 0.021 0.000 1.316 80 G CA -0.329 44.794 45.100 0.039 0.000 0.995 80 G HN 0.468 nan 8.290 nan 0.000 0.573 81 T N -0.821 113.740 114.554 0.011 0.000 2.665 81 T HA -0.024 4.330 4.350 0.006 0.000 0.268 81 T C 1.240 175.935 174.700 -0.008 0.000 1.035 81 T CA 2.063 64.162 62.100 -0.002 0.000 1.151 81 T CB -0.237 68.630 68.868 -0.002 0.000 0.862 81 T HN 1.079 nan 8.240 nan 0.000 0.438 82 V N 1.285 121.206 119.914 0.013 0.000 2.376 82 V HA 0.663 4.787 4.120 0.006 0.000 0.287 82 V C 0.439 176.581 176.094 0.079 0.000 1.015 82 V CA -1.025 61.289 62.300 0.023 0.000 0.834 82 V CB 1.189 33.030 31.823 0.031 0.000 1.001 82 V HN 0.363 nan 8.190 nan 0.000 0.428 83 G N 3.055 111.896 108.800 0.069 0.000 2.412 83 G HA2 0.695 4.659 3.960 0.006 0.000 0.318 83 G HA3 0.695 4.659 3.960 0.006 0.000 0.318 83 G C -1.469 173.709 174.900 0.463 0.000 1.146 83 G CA -0.416 44.815 45.100 0.218 0.000 0.882 83 G HN 0.544 nan 8.290 nan 0.000 0.501 84 F N 0.800 121.000 119.950 0.416 0.000 2.576 84 F HA 0.771 5.301 4.527 0.006 0.000 0.313 84 F C 0.126 176.171 175.800 0.408 0.000 1.078 84 F CA -0.263 57.973 58.000 0.393 0.000 0.921 84 F CB 2.287 41.420 39.000 0.222 0.000 1.232 84 F HN 0.860 nan 8.300 nan 0.000 0.459 85 G N 4.192 112.658 108.800 -0.556 0.000 2.649 85 G HA2 0.574 4.537 3.960 0.006 0.000 0.290 85 G HA3 0.574 4.537 3.960 0.006 0.000 0.290 85 G C -2.296 172.251 174.900 -0.589 0.000 1.426 85 G CA -0.952 43.871 45.100 -0.462 0.000 0.794 85 G HN 0.793 nan 8.290 nan 0.000 0.483 86 M N 0.862 120.218 119.600 -0.408 0.000 2.324 86 M HA 0.428 4.912 4.480 0.006 0.000 0.288 86 M C -2.103 173.975 176.300 -0.369 0.000 1.097 86 M CA -0.687 54.399 55.300 -0.356 0.000 0.928 86 M CB 2.403 34.954 32.600 -0.082 0.000 1.648 86 M HN 0.405 nan 8.290 nan 0.000 0.460 87 D N 3.521 123.712 120.400 -0.348 0.000 2.492 87 D HA 0.506 5.150 4.640 0.006 0.000 0.248 87 D C -1.088 175.102 176.300 -0.182 0.000 1.101 87 D CA -0.074 53.775 54.000 -0.251 0.000 0.840 87 D CB 2.378 43.043 40.800 -0.225 0.000 1.209 87 D HN 0.253 nan 8.370 nan 0.000 0.524 88 V N 2.637 122.474 119.914 -0.128 0.000 2.459 88 V HA 0.399 4.523 4.120 0.006 0.000 0.295 88 V C -0.503 175.575 176.094 -0.027 0.000 1.029 88 V CA -0.803 61.452 62.300 -0.075 0.000 0.874 88 V CB 1.855 33.641 31.823 -0.063 0.000 0.985 88 V HN 0.329 nan 8.190 nan 0.000 0.438 89 L N 4.863 126.089 121.223 0.005 0.000 2.366 89 L HA 0.722 5.066 4.340 0.006 0.000 0.266 89 L C 0.526 177.411 176.870 0.024 0.000 1.010 89 L CA 0.124 54.980 54.840 0.027 0.000 0.879 89 L CB 0.962 43.056 42.059 0.060 0.000 1.228 89 L HN 0.722 nan 8.230 nan 0.000 0.439 90 G N 5.756 114.569 108.800 0.023 0.000 2.356 90 G HA2 0.569 4.533 3.960 0.006 0.000 0.312 90 G HA3 0.569 4.533 3.960 0.006 0.000 0.312 90 G C -0.951 173.979 174.900 0.049 0.000 1.096 90 G CA -0.337 44.780 45.100 0.028 0.000 0.950 90 G HN 0.456 nan 8.290 nan 0.000 0.428 91 L N 2.611 123.859 121.223 0.040 0.000 2.381 91 L HA 0.535 4.879 4.340 0.006 0.000 0.274 91 L C -1.113 175.786 176.870 0.047 0.000 0.988 91 L CA -1.093 53.762 54.840 0.025 0.000 0.824 91 L CB 2.072 44.102 42.059 -0.048 0.000 1.263 91 L HN 0.559 nan 8.230 nan 0.000 0.410 92 Y N 2.080 122.344 120.300 -0.061 0.000 2.504 92 Y HA 0.664 5.218 4.550 0.007 0.000 0.344 92 Y C -0.891 175.003 175.900 -0.010 0.000 1.023 92 Y CA -0.502 57.547 58.100 -0.086 0.000 1.020 92 Y CB 2.432 40.870 38.460 -0.036 0.000 1.282 92 Y HN 0.543 nan 8.280 nan 0.000 0.454 93 S N 5.180 120.375 115.700 -0.841 0.000 2.536 93 S HA 0.755 5.229 4.470 0.006 0.000 0.271 93 S C -2.115 172.205 174.600 -0.467 0.000 1.134 93 S CA -0.690 57.229 58.200 -0.468 0.000 0.897 93 S CB 1.005 64.005 63.200 -0.334 0.000 1.094 93 S HN 0.912 nan 8.310 nan 0.000 0.473 94 L N 2.692 123.823 121.223 -0.152 0.000 2.385 94 L HA 0.738 5.082 4.340 0.006 0.000 0.273 94 L C -0.554 176.310 176.870 -0.011 0.000 0.990 94 L CA -0.591 54.211 54.840 -0.063 0.000 0.821 94 L CB 1.506 43.600 42.059 0.059 0.000 1.279 94 L HN 0.636 nan 8.230 nan 0.000 0.412 95 K N 3.258 123.661 120.400 0.005 0.000 2.379 95 K HA 0.290 4.614 4.320 0.006 0.000 0.284 95 K C 0.064 176.645 176.600 -0.032 0.000 1.044 95 K CA -0.025 56.266 56.287 0.007 0.000 0.974 95 K CB 0.666 33.175 32.500 0.015 0.000 0.962 95 K HN 0.925 nan 8.250 nan 0.000 0.474 96 L N 1.939 123.123 121.223 -0.065 0.000 2.425 96 L HA 0.255 4.599 4.340 0.006 0.000 0.215 96 L C 0.264 177.133 176.870 -0.002 0.000 1.065 96 L CA 0.034 54.762 54.840 -0.186 0.000 0.842 96 L CB 0.263 41.922 42.059 -0.667 0.000 1.033 96 L HN 0.707 nan 8.230 nan 0.000 0.474 97 D N -1.194 119.309 120.400 0.171 0.000 2.663 97 D HA 0.540 5.184 4.640 0.006 0.000 0.233 97 D C -1.066 175.347 176.300 0.189 0.000 1.240 97 D CA 0.415 54.553 54.000 0.229 0.000 0.774 97 D CB 2.506 43.553 40.800 0.411 0.000 1.443 97 D HN 0.074 nan 8.370 nan 0.000 0.441 98 G N 0.434 109.309 108.800 0.124 0.000 2.693 98 G HA2 0.533 4.497 3.960 0.006 0.000 0.290 98 G HA3 0.533 4.497 3.960 0.006 0.000 0.290 98 G C -0.357 174.564 174.900 0.035 0.000 1.378 98 G CA -0.277 44.864 45.100 0.069 0.000 1.120 98 G HN 0.567 nan 8.290 nan 0.000 0.609 99 G N -0.151 108.666 108.800 0.027 0.000 2.537 99 G HA2 1.007 4.971 3.960 0.006 0.000 0.323 99 G HA3 1.007 4.971 3.960 0.006 0.000 0.323 99 G C 0.190 175.087 174.900 -0.006 0.000 1.207 99 G CA 0.303 45.410 45.100 0.011 0.000 0.976 99 G HN 1.535 nan 8.290 nan 0.000 0.487 100 K N -0.966 119.426 120.400 -0.014 0.000 2.485 100 K HA 0.524 4.848 4.320 0.006 0.000 0.277 100 K C 1.454 178.043 176.600 -0.019 0.000 0.990 100 K CA 0.846 57.119 56.287 -0.024 0.000 0.994 100 K CB 0.030 32.515 32.500 -0.025 0.000 0.906 100 K HN 2.507 nan 8.250 nan 0.000 0.488 101 G N 0.127 108.911 108.800 -0.027 0.000 2.317 101 G HA2 -0.264 3.700 3.960 0.006 0.000 0.227 101 G HA3 -0.264 3.700 3.960 0.006 0.000 0.227 101 G C 0.971 175.862 174.900 -0.014 0.000 1.042 101 G CA 1.421 46.507 45.100 -0.023 0.000 0.623 101 G HN 2.041 nan 8.290 nan 0.000 0.509 102 T N -1.201 113.351 114.554 -0.003 0.000 3.339 102 T HA 0.651 5.004 4.350 0.006 0.000 0.292 102 T C 0.978 175.680 174.700 0.004 0.000 1.012 102 T CA 0.951 63.062 62.100 0.017 0.000 0.937 102 T CB 0.796 69.685 68.868 0.035 0.000 1.164 102 T HN 1.415 nan 8.240 nan 0.000 0.509 103 G N -0.117 108.667 108.800 -0.027 0.000 2.702 103 G HA2 0.586 4.550 3.960 0.006 0.000 0.254 103 G HA3 0.586 4.550 3.960 0.006 0.000 0.254 103 G C 0.782 175.629 174.900 -0.088 0.000 1.380 103 G CA -0.535 44.526 45.100 -0.067 0.000 1.042 103 G HN 1.153 nan 8.290 nan 0.000 0.557 104 G N -2.568 106.142 108.800 -0.150 0.000 2.175 104 G HA2 -0.215 3.749 3.960 0.006 0.000 0.182 104 G HA3 -0.215 3.749 3.960 0.006 0.000 0.182 104 G C 1.130 175.870 174.900 -0.268 0.000 1.003 104 G CA 1.023 46.020 45.100 -0.171 0.000 0.666 104 G HN 0.856 nan 8.290 nan 0.000 0.506 105 T N 0.158 114.472 114.554 -0.400 0.000 2.788 105 T HA 0.040 4.394 4.350 0.006 0.000 0.268 105 T C 1.501 175.789 174.700 -0.686 0.000 1.044 105 T CA 1.956 63.590 62.100 -0.777 0.000 1.139 105 T CB -0.263 67.980 68.868 -1.042 0.000 0.867 105 T HN 0.747 nan 8.240 nan 0.000 0.454 106 Q N -1.490 118.027 119.800 -0.471 0.000 2.430 106 Q HA -0.130 4.214 4.340 0.006 0.000 0.226 106 Q C 1.128 176.909 176.000 -0.365 0.000 0.681 106 Q CA 0.263 55.845 55.803 -0.368 0.000 1.295 106 Q CB -2.064 26.505 28.738 -0.283 0.000 1.294 106 Q HN 0.422 nan 8.270 nan 0.000 0.805 107 L N -0.036 120.924 121.223 -0.439 0.000 2.201 107 L HA 0.005 4.349 4.340 0.006 0.000 0.212 107 L C 0.903 177.659 176.870 -0.191 0.000 1.105 107 L CA 1.263 55.907 54.840 -0.327 0.000 0.775 107 L CB 0.069 41.918 42.059 -0.350 0.000 0.913 107 L HN 0.165 nan 8.230 nan 0.000 0.440 108 L N -2.270 118.756 121.223 -0.328 0.000 2.359 108 L HA 0.442 4.786 4.340 0.006 0.000 0.256 108 L C -2.419 174.073 176.870 -0.630 0.000 1.026 108 L CA -1.861 52.656 54.840 -0.538 0.000 0.828 108 L CB 2.130 44.011 42.059 -0.296 0.000 1.406 108 L HN -0.307 nan 8.230 nan 0.000 0.413 109 P HA 0.421 nan 4.420 nan 0.000 0.277 109 P C -1.329 175.777 177.300 -0.323 0.000 1.276 109 P CA -0.360 62.431 63.100 -0.514 0.000 0.788 109 P CB 0.674 32.072 31.700 -0.503 0.000 1.114 110 L N -1.467 119.616 121.223 -0.233 0.000 2.359 110 L HA 0.773 5.117 4.340 0.006 0.000 0.256 110 L C 0.288 177.080 176.870 -0.131 0.000 1.026 110 L CA 0.149 54.889 54.840 -0.166 0.000 0.828 110 L CB 1.591 43.557 42.059 -0.154 0.000 1.406 110 L HN 0.630 nan 8.230 nan 0.000 0.413 117 A N 1.392 124.144 122.820 -0.114 0.000 2.466 117 A HA 0.259 4.583 4.320 0.006 0.000 0.238 117 A C 1.000 178.566 177.584 -0.030 0.000 1.074 117 A CA 0.317 52.313 52.037 -0.069 0.000 0.774 117 A CB 0.274 19.223 19.000 -0.084 0.000 1.015 117 A HN 0.549 nan 8.150 nan 0.000 0.498 118 D N 0.015 120.417 120.400 0.004 0.000 2.289 118 D HA -0.000 4.644 4.640 0.006 0.000 0.207 118 D C 0.170 176.493 176.300 0.037 0.000 0.966 118 D CA 1.229 55.241 54.000 0.020 0.000 0.868 118 D CB 0.045 40.860 40.800 0.025 0.000 0.943 118 D HN 0.726 nan 8.370 nan 0.000 0.514 119 N N -0.120 118.616 118.700 0.061 0.000 2.961 119 N HA 0.297 5.041 4.740 0.006 0.000 0.245 119 N C -1.311 174.303 175.510 0.173 0.000 1.404 119 N CA -0.707 52.371 53.050 0.046 0.000 0.880 119 N CB 1.571 40.075 38.487 0.028 0.000 1.461 119 N HN 0.029 nan 8.380 nan 0.000 0.510 120 F N -2.469 117.348 119.950 -0.221 0.000 2.770 120 F HA 0.816 5.347 4.527 0.007 0.000 0.313 120 F C -0.702 175.025 175.800 -0.123 0.000 1.154 120 F CA -0.237 57.693 58.000 -0.117 0.000 0.923 120 F CB 1.270 40.211 39.000 -0.098 0.000 1.301 120 F HN 0.882 nan 8.300 nan 0.000 0.449 121 G N 1.464 110.128 108.800 -0.227 0.000 2.316 121 G HA2 0.586 4.550 3.960 0.006 0.000 0.296 121 G HA3 0.586 4.550 3.960 0.006 0.000 0.296 121 G C -2.359 172.526 174.900 -0.024 0.000 1.399 121 G CA -0.669 44.296 45.100 -0.224 0.000 0.833 121 G HN 1.338 nan 8.290 nan 0.000 0.565 122 R N -1.497 118.992 120.500 -0.019 0.000 2.728 122 R HA 0.760 5.104 4.340 0.006 0.000 0.274 122 R C -2.114 174.196 176.300 0.018 0.000 1.030 122 R CA -1.044 55.066 56.100 0.016 0.000 0.876 122 R CB 1.483 31.793 30.300 0.017 0.000 1.259 122 R HN 0.949 nan 8.270 nan 0.000 0.468 123 L N 0.976 122.215 121.223 0.026 0.000 2.298 123 L HA 0.690 5.034 4.340 0.006 0.000 0.284 123 L C -0.568 176.324 176.870 0.037 0.000 1.013 123 L CA 0.057 54.913 54.840 0.027 0.000 0.824 123 L CB 1.798 43.871 42.059 0.024 0.000 1.221 123 L HN 0.859 nan 8.230 nan 0.000 0.418 124 G N 4.627 113.451 108.800 0.040 0.000 2.372 124 G HA2 0.601 4.565 3.960 0.006 0.000 0.323 124 G HA3 0.601 4.565 3.960 0.006 0.000 0.323 124 G C -1.438 173.489 174.900 0.044 0.000 1.152 124 G CA -0.399 44.739 45.100 0.063 0.000 0.906 124 G HN 0.466 nan 8.290 nan 0.000 0.460 125 V N 1.086 121.023 119.914 0.039 0.000 2.604 125 V HA 0.818 4.942 4.120 0.006 0.000 0.305 125 V C 0.202 176.241 176.094 -0.091 0.000 1.043 125 V CA -0.712 61.540 62.300 -0.081 0.000 0.888 125 V CB 1.558 33.304 31.823 -0.127 0.000 0.995 125 V HN 1.117 nan 8.190 nan 0.000 0.429 126 A N 4.060 126.733 122.820 -0.246 0.000 2.386 126 A HA 0.934 5.257 4.320 0.006 0.000 0.311 126 A C -1.325 175.941 177.584 -0.529 0.000 1.068 126 A CA -0.400 51.517 52.037 -0.199 0.000 0.743 126 A CB 1.082 20.034 19.000 -0.080 0.000 1.258 126 A HN 0.600 nan 8.150 nan 0.000 0.429 127 F N 1.627 121.561 119.950 -0.027 0.000 2.469 127 F HA 0.589 5.120 4.527 0.006 0.000 0.332 127 F C 0.699 176.417 175.800 -0.136 0.000 1.103 127 F CA -0.297 57.635 58.000 -0.113 0.000 0.979 127 F CB 2.175 41.204 39.000 0.048 0.000 1.137 127 F HN 0.661 nan 8.300 nan 0.000 0.463 128 K N 1.642 121.981 120.400 -0.101 0.000 2.444 128 K HA 1.010 5.334 4.320 0.006 0.000 0.252 128 K C -1.741 174.962 176.600 0.172 0.000 0.993 128 K CA -1.213 55.080 56.287 0.010 0.000 0.847 128 K CB 2.634 35.104 32.500 -0.051 0.000 1.340 128 K HN 0.683 nan 8.250 nan 0.000 0.446 129 A N 1.198 124.192 122.820 0.291 0.000 2.574 129 A HA 0.647 4.971 4.320 0.006 0.000 0.297 129 A C -1.602 176.009 177.584 0.046 0.000 1.062 129 A CA -0.905 51.307 52.037 0.291 0.000 0.686 129 A CB 1.956 21.116 19.000 0.265 0.000 1.285 129 A HN 0.793 nan 8.150 nan 0.000 0.403 130 R N 0.810 121.198 120.500 -0.187 0.000 2.628 130 R HA 0.726 5.069 4.340 0.006 0.000 0.288 130 R C -2.297 173.874 176.300 -0.214 0.000 0.980 130 R CA -0.657 55.194 56.100 -0.414 0.000 0.891 130 R CB 1.609 31.246 30.300 -1.104 0.000 1.188 130 R HN 0.792 nan 8.270 nan 0.000 0.450 131 L N 3.796 124.929 121.223 -0.151 0.000 2.482 131 L HA 0.395 4.739 4.340 0.006 0.000 0.269 131 L C 0.012 176.830 176.870 -0.087 0.000 0.967 131 L CA 0.636 55.421 54.840 -0.092 0.000 0.851 131 L CB 1.460 43.490 42.059 -0.048 0.000 1.242 131 L HN 0.953 nan 8.230 nan 0.000 0.404 132 S N 3.209 118.861 115.700 -0.081 0.000 4.118 132 S HA -0.237 4.237 4.470 0.006 0.000 0.624 132 S C 0.382 174.936 174.600 -0.077 0.000 1.929 132 S CA 1.427 59.589 58.200 -0.063 0.000 4.219 132 S CB -0.767 62.407 63.200 -0.044 0.000 0.206 132 S HN 0.817 nan 8.310 nan 0.000 0.525 133 Q N 1.698 121.461 119.800 -0.062 0.000 2.225 133 Q HA 0.382 4.726 4.340 0.006 0.000 0.259 133 Q C -0.580 175.379 176.000 -0.070 0.000 0.872 133 Q CA 0.227 55.993 55.803 -0.062 0.000 1.042 133 Q CB 0.660 29.376 28.738 -0.038 0.000 1.142 133 Q HN 0.527 nan 8.270 nan 0.000 0.463 134 T N 0.707 115.211 114.554 -0.084 0.000 2.864 134 T HA 0.326 4.680 4.350 0.006 0.000 0.299 134 T C -0.550 174.103 174.700 -0.079 0.000 1.011 134 T CA -0.447 61.610 62.100 -0.071 0.000 0.975 134 T CB 1.942 70.777 68.868 -0.054 0.000 0.962 134 T HN 0.070 nan 8.240 nan 0.000 0.448 135 E N 2.404 122.571 120.200 -0.054 0.000 2.202 135 E HA 0.640 4.994 4.350 0.006 0.000 0.272 135 E C -1.085 175.524 176.600 0.015 0.000 0.951 135 E CA -0.747 55.638 56.400 -0.025 0.000 0.813 135 E CB 1.459 31.172 29.700 0.022 0.000 1.151 135 E HN 0.339 nan 8.360 nan 0.000 0.398 136 V N 3.455 123.393 119.914 0.040 0.000 2.656 136 V HA 0.472 4.595 4.120 0.006 0.000 0.307 136 V C -0.425 175.693 176.094 0.040 0.000 1.051 136 V CA -0.854 61.476 62.300 0.049 0.000 0.893 136 V CB 1.813 33.672 31.823 0.060 0.000 0.999 136 V HN 0.552 nan 8.190 nan 0.000 0.426 137 K N 3.086 123.476 120.400 -0.016 0.000 2.507 137 K HA 0.775 5.099 4.320 0.006 0.000 0.251 137 K C -1.472 175.097 176.600 -0.052 0.000 0.943 137 K CA -0.498 55.698 56.287 -0.150 0.000 0.794 137 K CB 2.319 34.532 32.500 -0.477 0.000 1.188 137 K HN 0.712 nan 8.250 nan 0.000 0.428 138 V N 0.129 120.098 119.914 0.091 0.000 2.735 138 V HA 0.987 5.111 4.120 0.006 0.000 0.310 138 V C 0.171 176.491 176.094 0.378 0.000 1.061 138 V CA 0.225 62.689 62.300 0.272 0.000 0.913 138 V CB 0.964 32.930 31.823 0.239 0.000 1.005 138 V HN 1.046 nan 8.190 nan 0.000 0.428 139 G N 2.821 111.916 108.800 0.491 0.000 2.250 139 G HA2 0.050 4.014 3.960 0.006 0.000 0.189 139 G HA3 0.050 4.014 3.960 0.006 0.000 0.189 139 G C -0.794 174.439 174.900 0.555 0.000 1.298 139 G CA 0.053 45.425 45.100 0.453 0.000 1.246 139 G HN 1.271 nan 8.290 nan 0.000 0.513 140 E N 0.088 120.568 120.200 0.467 0.000 2.171 140 E HA 0.631 4.985 4.350 0.006 0.000 0.271 140 E C -0.417 176.512 176.600 0.548 0.000 0.916 140 E CA -0.799 55.834 56.400 0.388 0.000 0.774 140 E CB 1.297 31.119 29.700 0.204 0.000 1.128 140 E HN 0.947 nan 8.360 nan 0.000 0.403 141 W N 3.127 124.538 121.300 0.185 0.000 2.803 141 W HA 0.355 5.019 4.660 0.007 0.000 0.424 141 W C -1.773 174.823 176.519 0.130 0.000 1.092 141 W CA -0.992 56.432 57.345 0.132 0.000 1.184 141 W CB 0.849 30.387 29.460 0.130 0.000 1.470 141 W HN 0.307 nan 8.180 nan 0.000 0.598 142 M N 4.883 124.600 119.600 0.195 0.000 2.385 142 M HA 0.337 4.820 4.480 0.006 0.000 0.346 142 M C -2.418 173.926 176.300 0.074 0.000 1.180 142 M CA -1.745 53.592 55.300 0.061 0.000 1.154 142 M CB 0.604 33.273 32.600 0.115 0.000 1.251 142 M HN 0.113 nan 8.290 nan 0.000 0.430 143 P HA 0.081 nan 4.420 nan 0.000 0.271 143 P C -0.616 176.619 177.300 -0.108 0.000 1.216 143 P CA -0.086 62.945 63.100 -0.116 0.000 0.771 143 P CB 0.732 32.086 31.700 -0.577 0.000 0.864 144 V N 2.009 121.915 119.914 -0.013 0.000 2.260 144 V HA 0.443 4.567 4.120 0.006 0.000 0.263 144 V C -0.335 175.669 176.094 -0.149 0.000 1.036 144 V CA -0.491 61.766 62.300 -0.072 0.000 0.874 144 V CB 0.067 31.892 31.823 0.003 0.000 1.116 144 V HN 0.252 nan 8.190 nan 0.000 0.454 145 L N 3.973 125.013 121.223 -0.305 0.000 2.331 145 L HA 0.562 4.906 4.340 0.006 0.000 0.275 145 L C -1.415 175.107 176.870 -0.579 0.000 1.022 145 L CA -1.981 52.549 54.840 -0.517 0.000 0.812 145 L CB 2.419 44.106 42.059 -0.620 0.000 1.257 145 L HN 0.164 nan 8.230 nan 0.000 0.435 146 P HA -0.188 nan 4.420 nan 0.000 0.216 146 P C 1.034 178.001 177.300 -0.555 0.000 1.150 146 P CA 1.382 64.076 63.100 -0.677 0.000 0.843 146 P CB 0.092 31.268 31.700 -0.873 0.000 0.787 147 I N -5.026 115.218 120.570 -0.542 0.000 3.956 147 I HA 0.292 4.465 4.170 0.006 0.000 0.333 147 I C 0.461 176.464 176.117 -0.189 0.000 1.302 147 I CA 0.005 61.189 61.300 -0.193 0.000 1.122 147 I CB -0.556 37.491 38.000 0.078 0.000 1.013 147 I HN -0.226 nan 8.210 nan 0.000 0.405 148 L N 1.405 122.397 121.223 -0.385 0.000 2.490 148 L HA 0.471 4.815 4.340 0.006 0.000 0.261 148 L C -0.568 176.003 176.870 -0.498 0.000 1.232 148 L CA -0.329 54.178 54.840 -0.556 0.000 0.892 148 L CB 0.550 42.047 42.059 -0.937 0.000 1.085 148 L HN 0.178 nan 8.230 nan 0.000 0.491 149 R N 2.339 122.647 120.500 -0.319 0.000 2.204 149 R HA 0.519 4.862 4.340 0.006 0.000 0.341 149 R C -0.445 175.784 176.300 -0.119 0.000 1.035 149 R CA -0.262 55.714 56.100 -0.207 0.000 0.887 149 R CB 0.913 31.130 30.300 -0.137 0.000 1.114 149 R HN 0.591 nan 8.270 nan 0.000 0.473 150 S N 2.881 118.525 115.700 -0.094 0.000 2.549 150 S HA -0.054 4.420 4.470 0.006 0.000 0.286 150 S C -0.196 174.413 174.600 0.016 0.000 1.314 150 S CA -0.016 58.195 58.200 0.018 0.000 1.062 150 S CB 0.621 63.839 63.200 0.030 0.000 0.865 150 S HN 0.550 nan 8.310 nan 0.000 0.498 151 D N 1.317 121.736 120.400 0.032 0.000 2.277 151 D HA 0.094 4.738 4.640 0.006 0.000 0.249 151 D C -0.678 175.650 176.300 0.047 0.000 1.134 151 D CA -0.173 53.852 54.000 0.042 0.000 0.863 151 D CB 0.932 41.765 40.800 0.055 0.000 1.143 151 D HN 0.400 nan 8.370 nan 0.000 0.458 152 D N 2.172 122.612 120.400 0.065 0.000 2.788 152 D HA 0.230 4.874 4.640 0.006 0.000 0.289 152 D C 0.995 177.372 176.300 0.127 0.000 1.340 152 D CA -0.406 53.644 54.000 0.082 0.000 0.831 152 D CB 0.164 41.006 40.800 0.071 0.000 1.103 152 D HN 0.561 nan 8.370 nan 0.000 0.476 153 G N 0.223 109.109 108.800 0.142 0.000 3.042 153 G HA2 0.017 3.981 3.960 0.006 0.000 0.212 153 G HA3 0.017 3.981 3.960 0.006 0.000 0.212 153 G C 1.114 176.190 174.900 0.292 0.000 1.166 153 G CA -0.051 45.178 45.100 0.215 0.000 0.767 153 G HN 0.013 nan 8.290 nan 0.000 0.546 154 R N -0.525 120.081 120.500 0.176 0.000 3.096 154 R HA 0.430 4.774 4.340 0.006 0.000 0.138 154 R C 1.715 178.051 176.300 0.060 0.000 1.088 154 R CA -0.154 55.905 56.100 -0.067 0.000 0.652 154 R CB -0.732 29.454 30.300 -0.190 0.000 1.179 154 R HN 0.045 nan 8.270 nan 0.000 0.404 155 S N 0.834 116.525 115.700 -0.015 0.000 2.335 155 S HA 0.166 4.640 4.470 0.006 0.000 0.217 155 S C 0.850 175.509 174.600 0.099 0.000 1.032 155 S CA 0.803 59.066 58.200 0.105 0.000 0.985 155 S CB 0.000 63.274 63.200 0.124 0.000 0.896 155 S HN 0.187 nan 8.310 nan 0.000 0.445 156 L N 2.400 123.674 121.223 0.084 0.000 2.362 156 L HA 0.477 4.821 4.340 0.006 0.000 0.271 156 L C -2.642 174.254 176.870 0.044 0.000 1.002 156 L CA -2.582 52.270 54.840 0.020 0.000 0.818 156 L CB 1.760 43.755 42.059 -0.106 0.000 1.298 156 L HN 0.003 nan 8.230 nan 0.000 0.420 157 P HA 0.005 nan 4.420 nan 0.000 0.271 157 P C -0.982 176.311 177.300 -0.011 0.000 1.216 157 P CA -0.360 62.754 63.100 0.023 0.000 0.776 157 P CB 0.861 32.577 31.700 0.028 0.000 0.881 158 Q N 1.575 121.354 119.800 -0.035 0.000 2.369 158 Q HA 0.171 4.515 4.340 0.006 0.000 0.295 158 Q C -0.214 175.691 176.000 -0.159 0.000 1.075 158 Q CA 0.601 56.328 55.803 -0.126 0.000 0.941 158 Q CB 0.255 28.912 28.738 -0.134 0.000 1.260 158 Q HN 0.638 nan 8.270 nan 0.000 0.417 159 T N -0.233 114.141 114.554 -0.301 0.000 2.864 159 T HA 0.713 5.067 4.350 0.006 0.000 0.299 159 T C -1.048 173.333 174.700 -0.532 0.000 1.166 159 T CA -0.762 61.184 62.100 -0.256 0.000 1.007 159 T CB 0.893 69.697 68.868 -0.107 0.000 1.219 159 T HN 0.406 nan 8.240 nan 0.000 0.506 160 F N -0.609 119.142 119.950 -0.333 0.000 2.599 160 F HA 0.807 5.338 4.527 0.006 0.000 0.311 160 F C 0.566 176.267 175.800 -0.165 0.000 1.076 160 F CA -0.787 56.980 58.000 -0.387 0.000 0.937 160 F CB 2.066 40.486 39.000 -0.967 0.000 1.282 160 F HN 1.030 nan 8.300 nan 0.000 0.460 161 R N 0.917 121.584 120.500 0.279 0.000 2.562 161 R HA 0.948 5.292 4.340 0.006 0.000 0.298 161 R C -0.219 176.346 176.300 0.442 0.000 0.961 161 R CA -0.374 55.919 56.100 0.321 0.000 0.881 161 R CB 1.146 31.578 30.300 0.220 0.000 1.159 161 R HN 1.536 nan 8.270 nan 0.000 0.450 162 G N -0.682 108.308 108.800 0.317 0.000 2.404 162 G HA2 0.572 4.536 3.960 0.006 0.000 0.253 162 G HA3 0.572 4.536 3.960 0.006 0.000 0.253 162 G C -0.383 174.574 174.900 0.095 0.000 1.253 162 G CA 0.317 45.450 45.100 0.054 0.000 0.917 162 G HN 1.542 nan 8.290 nan 0.000 0.480 163 G N -0.975 107.749 108.800 -0.126 0.000 2.659 163 G HA2 0.700 4.664 3.960 0.006 0.000 0.296 163 G HA3 0.700 4.664 3.960 0.006 0.000 0.296 163 G C -1.374 173.564 174.900 0.063 0.000 1.369 163 G CA 0.020 45.180 45.100 0.100 0.000 0.937 163 G HN 0.652 nan 8.290 nan 0.000 0.485 164 Q N 0.651 120.573 119.800 0.204 0.000 2.320 164 Q HA 0.537 4.880 4.340 0.006 0.000 0.272 164 Q C -1.854 174.236 176.000 0.150 0.000 1.023 164 Q CA -0.747 55.202 55.803 0.242 0.000 0.855 164 Q CB 2.829 31.921 28.738 0.589 0.000 1.367 164 Q HN 0.618 nan 8.270 nan 0.000 0.406 165 I N 2.058 122.695 120.570 0.112 0.000 2.460 165 I HA 0.553 4.727 4.170 0.006 0.000 0.298 165 I C -1.217 174.948 176.117 0.080 0.000 0.989 165 I CA -0.318 61.023 61.300 0.068 0.000 1.173 165 I CB 2.060 40.071 38.000 0.019 0.000 1.338 165 I HN 0.610 nan 8.210 nan 0.000 0.456 166 T N 5.008 119.569 114.554 0.011 0.000 2.906 166 T HA 0.236 4.590 4.350 0.006 0.000 0.302 166 T C -0.818 173.807 174.700 -0.125 0.000 1.002 166 T CA -0.422 61.614 62.100 -0.107 0.000 0.988 166 T CB 1.108 69.930 68.868 -0.077 0.000 0.972 166 T HN 0.498 nan 8.240 nan 0.000 0.447 167 S N 2.363 117.966 115.700 -0.161 0.000 2.456 167 S HA 0.440 4.914 4.470 0.006 0.000 0.316 167 S C 0.241 174.777 174.600 -0.106 0.000 1.089 167 S CA -0.778 57.358 58.200 -0.106 0.000 1.101 167 S CB 0.475 63.631 63.200 -0.073 0.000 0.995 167 S HN 0.616 nan 8.310 nan 0.000 0.468 168 K N 3.116 123.474 120.400 -0.071 0.000 2.618 168 K HA 0.227 4.550 4.320 0.006 0.000 0.207 168 K C 1.583 178.173 176.600 -0.016 0.000 1.058 168 K CA 0.205 56.468 56.287 -0.040 0.000 1.086 168 K CB 0.489 32.969 32.500 -0.032 0.000 0.827 168 K HN 0.726 nan 8.250 nan 0.000 0.481 169 E N 1.216 121.404 120.200 -0.020 0.000 2.110 169 E HA -0.081 4.272 4.350 0.006 0.000 0.193 169 E C 0.717 177.319 176.600 0.004 0.000 0.988 169 E CA 0.942 57.334 56.400 -0.013 0.000 0.804 169 E CB -0.432 29.257 29.700 -0.019 0.000 0.745 169 E HN 0.307 nan 8.360 nan 0.000 0.458 170 I N 0.777 121.356 120.570 0.015 0.000 2.331 170 I HA 0.487 4.661 4.170 0.006 0.000 0.292 170 I C 0.574 176.733 176.117 0.071 0.000 0.998 170 I CA -1.014 60.308 61.300 0.037 0.000 1.267 170 I CB 1.752 39.772 38.000 0.033 0.000 1.386 170 I HN 0.263 nan 8.210 nan 0.000 0.476 171 A N 4.944 127.808 122.820 0.075 0.000 2.566 171 A HA 0.366 4.690 4.320 0.006 0.000 0.245 171 A C 1.414 179.085 177.584 0.145 0.000 1.056 171 A CA 0.767 52.855 52.037 0.086 0.000 0.757 171 A CB -0.624 18.420 19.000 0.073 0.000 0.979 171 A HN 1.297 nan 8.150 nan 0.000 0.508 172 G N 0.775 109.629 108.800 0.091 0.000 2.205 172 G HA2 -0.178 3.786 3.960 0.006 0.000 0.261 172 G HA3 -0.178 3.786 3.960 0.006 0.000 0.261 172 G C 0.063 175.042 174.900 0.133 0.000 0.980 172 G CA 0.572 45.690 45.100 0.029 0.000 0.632 172 G HN 1.562 nan 8.290 nan 0.000 0.533 173 L N 2.219 123.587 121.223 0.242 0.000 2.296 173 L HA 0.775 5.119 4.340 0.006 0.000 0.286 173 L C 0.057 176.987 176.870 0.100 0.000 1.023 173 L CA -0.180 54.808 54.840 0.247 0.000 0.812 173 L CB 1.874 44.059 42.059 0.210 0.000 1.223 173 L HN 0.075 nan 8.230 nan 0.000 0.421 174 T N 5.664 120.269 114.554 0.085 0.000 2.823 174 T HA 0.650 5.004 4.350 0.006 0.000 0.279 174 T C -0.896 173.745 174.700 -0.098 0.000 0.998 174 T CA -0.383 61.683 62.100 -0.056 0.000 0.994 174 T CB 1.255 70.084 68.868 -0.064 0.000 0.960 174 T HN 0.223 nan 8.240 nan 0.000 0.448 175 L N 3.405 124.494 121.223 -0.224 0.000 2.341 175 L HA 0.578 4.922 4.340 0.006 0.000 0.278 175 L C -1.081 175.647 176.870 -0.237 0.000 1.005 175 L CA -0.823 53.931 54.840 -0.144 0.000 0.818 175 L CB 1.044 43.056 42.059 -0.078 0.000 1.259 175 L HN 0.665 nan 8.230 nan 0.000 0.418 176 Y N 0.854 121.119 120.300 -0.059 0.000 2.499 176 Y HA 0.833 5.387 4.550 0.007 0.000 0.347 176 Y C 0.614 176.553 175.900 0.065 0.000 0.987 176 Y CA -1.065 57.088 58.100 0.089 0.000 1.044 176 Y CB 2.679 41.274 38.460 0.225 0.000 1.245 176 Y HN 0.604 nan 8.280 nan 0.000 0.461 177 G N -0.071 108.857 108.800 0.214 0.000 2.755 177 G HA2 0.598 4.562 3.960 0.006 0.000 0.297 177 G HA3 0.598 4.562 3.960 0.006 0.000 0.297 177 G C -1.029 173.664 174.900 -0.344 0.000 1.441 177 G CA -0.183 44.865 45.100 -0.087 0.000 0.964 177 G HN 1.013 nan 8.290 nan 0.000 0.540 178 G N -0.704 107.574 108.800 -0.870 0.000 2.321 178 G HA2 0.632 4.596 3.960 0.006 0.000 0.296 178 G HA3 0.632 4.596 3.960 0.006 0.000 0.296 178 G C -1.774 172.626 174.900 -0.834 0.000 1.287 178 G CA -0.069 44.535 45.100 -0.826 0.000 0.846 178 G HN 0.979 nan 8.290 nan 0.000 0.508 179 Q N -0.599 118.940 119.800 -0.434 0.000 2.295 179 Q HA 0.640 4.984 4.340 0.006 0.000 0.268 179 Q C -2.031 173.872 176.000 -0.161 0.000 1.010 179 Q CA -0.683 55.047 55.803 -0.123 0.000 0.856 179 Q CB 1.830 30.517 28.738 -0.085 0.000 1.349 179 Q HN 0.406 nan 8.270 nan 0.000 0.412 180 F N 1.809 121.965 119.950 0.343 0.000 2.492 180 F HA 0.554 5.085 4.527 0.006 0.000 0.327 180 F C 1.020 176.953 175.800 0.221 0.000 1.079 180 F CA -0.617 57.530 58.000 0.245 0.000 0.967 180 F CB 1.828 40.920 39.000 0.153 0.000 1.169 180 F HN 0.604 nan 8.300 nan 0.000 0.472 181 R N 0.981 121.694 120.500 0.355 0.000 2.419 181 R HA 0.605 4.949 4.340 0.006 0.000 0.235 181 R C -0.545 175.875 176.300 0.201 0.000 0.899 181 R CA -0.025 56.214 56.100 0.232 0.000 1.048 181 R CB 1.068 31.466 30.300 0.164 0.000 1.182 181 R HN 0.625 nan 8.270 nan 0.000 0.544 182 A N 0.656 123.615 122.820 0.231 0.000 2.606 182 A HA 0.576 4.900 4.320 0.006 0.000 0.293 182 A C -1.788 175.835 177.584 0.066 0.000 1.082 182 A CA -0.728 51.386 52.037 0.127 0.000 0.685 182 A CB 1.680 20.728 19.000 0.080 0.000 1.284 182 A HN 0.059 nan 8.150 nan 0.000 0.408 183 N N 0.096 118.723 118.700 -0.121 0.000 2.260 183 N HA 0.568 5.312 4.740 0.006 0.000 0.293 183 N C -1.603 173.670 175.510 -0.395 0.000 1.058 183 N CA -0.026 52.722 53.050 -0.503 0.000 0.824 183 N CB 2.219 40.474 38.487 -0.386 0.000 1.551 183 N HN 0.554 nan 8.380 nan 0.000 0.475 184 S N 3.755 119.152 115.700 -0.504 0.000 2.542 184 S HA 0.531 5.005 4.470 0.006 0.000 0.245 184 S C -2.713 171.704 174.600 -0.305 0.000 1.325 184 S CA -1.307 56.718 58.200 -0.291 0.000 1.176 184 S CB 0.241 63.326 63.200 -0.191 0.000 1.045 184 S HN 0.418 nan 8.310 nan 0.000 0.481 185 P HA 0.086 nan 4.420 nan 0.000 0.269 185 P C 0.893 178.134 177.300 -0.098 0.000 1.217 185 P CA -0.322 62.670 63.100 -0.180 0.000 0.783 185 P CB 0.408 32.017 31.700 -0.152 0.000 0.898 186 R N 2.063 122.525 120.500 -0.062 0.000 2.139 186 R HA -0.185 4.159 4.340 0.006 0.000 0.243 186 R C 0.312 176.639 176.300 0.045 0.000 1.145 186 R CA 2.083 58.184 56.100 0.002 0.000 0.976 186 R CB -0.997 29.303 30.300 0.000 0.000 0.866 186 R HN 0.440 nan 8.270 nan 0.000 0.449 187 D N -0.131 120.229 120.400 -0.067 0.000 2.615 187 D HA 0.153 4.797 4.640 0.006 0.000 0.236 187 D C -0.758 175.393 176.300 -0.248 0.000 1.233 187 D CA -0.445 53.430 54.000 -0.209 0.000 0.829 187 D CB 0.116 40.753 40.800 -0.271 0.000 1.024 187 D HN 0.054 nan 8.370 nan 0.000 0.490 188 D N -0.683 119.681 120.400 -0.061 0.000 2.780 188 D HA 0.217 4.861 4.640 0.006 0.000 0.242 188 D C 0.295 176.680 176.300 0.142 0.000 1.135 188 D CA -0.528 53.450 54.000 -0.036 0.000 0.859 188 D CB 2.569 43.324 40.800 -0.075 0.000 1.530 188 D HN -0.198 nan 8.370 nan 0.000 0.493 189 S N 0.428 116.241 115.700 0.188 0.000 2.461 189 S HA 0.001 4.474 4.470 0.006 0.000 0.228 189 S C 0.931 175.572 174.600 0.069 0.000 1.005 189 S CA 0.255 58.570 58.200 0.192 0.000 0.942 189 S CB 0.122 63.436 63.200 0.190 0.000 0.776 189 S HN 0.597 nan 8.310 nan 0.000 0.514 190 S N 0.709 116.424 115.700 0.026 0.000 2.722 190 S HA 0.640 5.113 4.470 0.006 0.000 0.292 190 S C -0.388 174.193 174.600 -0.032 0.000 1.135 190 S CA -0.870 57.330 58.200 0.000 0.000 1.003 190 S CB 0.860 64.056 63.200 -0.005 0.000 1.067 190 S HN 0.012 nan 8.310 nan 0.000 0.546 191 M N 2.129 121.714 119.600 -0.025 0.000 2.300 191 M HA 0.634 5.118 4.480 0.006 0.000 0.348 191 M C -0.055 176.228 176.300 -0.029 0.000 1.151 191 M CA -0.022 55.255 55.300 -0.039 0.000 1.046 191 M CB 1.324 33.922 32.600 -0.004 0.000 1.647 191 M HN 1.013 nan 8.290 nan 0.000 0.451 192 S N 1.481 117.156 115.700 -0.042 0.000 2.611 192 S HA 0.442 4.915 4.470 0.006 0.000 0.268 192 S C -1.759 172.833 174.600 -0.014 0.000 1.156 192 S CA -0.771 57.412 58.200 -0.028 0.000 0.817 192 S CB 1.345 64.516 63.200 -0.048 0.000 1.122 192 S HN 0.623 nan 8.310 nan 0.000 0.466 193 D N 1.737 122.137 120.400 0.001 0.000 2.339 193 D HA 0.399 5.043 4.640 0.006 0.000 0.245 193 D C 0.070 176.382 176.300 0.021 0.000 1.115 193 D CA 0.301 54.317 54.000 0.026 0.000 0.917 193 D CB 0.528 41.346 40.800 0.030 0.000 1.192 193 D HN 0.500 nan 8.370 nan 0.000 0.428 194 M N 0.669 120.303 119.600 0.056 0.000 2.359 194 M HA 0.336 4.820 4.480 0.006 0.000 0.322 194 M C 0.232 176.570 176.300 0.063 0.000 1.166 194 M CA -0.176 55.163 55.300 0.066 0.000 1.067 194 M CB 1.268 33.942 32.600 0.124 0.000 1.523 194 M HN 0.453 nan 8.290 nan 0.000 0.467 195 S N 1.413 117.151 115.700 0.064 0.000 2.638 195 S HA 0.591 5.065 4.470 0.006 0.000 0.274 195 S C -0.839 173.838 174.600 0.128 0.000 1.157 195 S CA -1.194 57.056 58.200 0.084 0.000 0.826 195 S CB 1.514 64.733 63.200 0.031 0.000 1.139 195 S HN 0.831 nan 8.310 nan 0.000 0.474 196 M N 2.178 121.886 119.600 0.180 0.000 2.200 196 M HA 0.412 4.896 4.480 0.006 0.000 0.355 196 M C -0.955 175.429 176.300 0.140 0.000 1.283 196 M CA -0.631 54.802 55.300 0.222 0.000 1.124 196 M CB 0.023 32.781 32.600 0.264 0.000 1.625 196 M HN 0.750 nan 8.290 nan 0.000 0.463 197 F N 5.434 125.370 119.950 -0.023 0.000 2.512 197 F HA 0.149 4.680 4.527 0.006 0.000 0.406 197 F C 1.237 177.018 175.800 -0.032 0.000 0.990 197 F CA 2.211 60.181 58.000 -0.050 0.000 1.137 197 F CB 0.024 38.963 39.000 -0.103 0.000 0.960 197 F HN 0.904 nan 8.300 nan 0.000 0.533 198 G N 4.190 112.905 108.800 -0.141 0.000 2.175 198 G HA2 -0.294 3.670 3.960 0.006 0.000 0.244 198 G HA3 -0.294 3.670 3.960 0.006 0.000 0.244 198 G C 0.345 175.249 174.900 0.006 0.000 0.982 198 G CA 0.125 45.207 45.100 -0.030 0.000 0.641 198 G HN 0.615 nan 8.290 nan 0.000 0.527 199 K N -0.084 120.327 120.400 0.018 0.000 3.253 199 K HA 0.575 4.899 4.320 0.006 0.000 0.174 199 K C 1.219 177.825 176.600 0.011 0.000 1.071 199 K CA 0.184 56.524 56.287 0.090 0.000 0.836 199 K CB 0.895 33.535 32.500 0.232 0.000 0.922 199 K HN 0.369 nan 8.250 nan 0.000 0.565 200 A N 0.521 123.274 122.820 -0.111 0.000 2.239 200 A HA 0.037 4.361 4.320 0.006 0.000 0.209 200 A C 1.985 179.409 177.584 -0.267 0.000 1.171 200 A CA 1.256 53.199 52.037 -0.157 0.000 0.768 200 A CB -0.204 18.697 19.000 -0.165 0.000 0.790 200 A HN 0.483 nan 8.150 nan 0.000 0.478 201 A N -0.591 121.921 122.820 -0.514 0.000 2.014 201 A HA 0.284 4.608 4.320 0.006 0.000 0.218 201 A C 0.342 177.460 177.584 -0.778 0.000 1.163 201 A CA 0.485 52.035 52.037 -0.811 0.000 0.652 201 A CB -0.306 17.938 19.000 -1.260 0.000 0.808 201 A HN 0.415 nan 8.150 nan 0.000 0.449 202 F N 0.264 120.212 119.950 -0.004 0.000 2.467 202 F HA 0.535 5.066 4.527 0.006 0.000 0.336 202 F C 0.547 176.352 175.800 0.009 0.000 1.123 202 F CA -0.595 57.408 58.000 0.006 0.000 0.964 202 F CB 1.542 40.550 39.000 0.014 0.000 1.136 202 F HN 0.034 nan 8.300 nan 0.000 0.447 203 T N -1.263 113.378 114.554 0.146 0.000 2.907 203 T HA 0.837 5.191 4.350 0.006 0.000 0.290 203 T C -0.724 174.026 174.700 0.083 0.000 1.066 203 T CA -0.931 61.222 62.100 0.087 0.000 1.012 203 T CB 1.978 70.870 68.868 0.040 0.000 1.184 203 T HN 0.634 nan 8.240 nan 0.000 0.522 204 S N -0.399 115.344 115.700 0.072 0.000 2.550 204 S HA 0.499 4.972 4.470 0.006 0.000 0.270 204 S C -1.419 173.230 174.600 0.081 0.000 1.145 204 S CA -0.521 57.721 58.200 0.069 0.000 0.852 204 S CB 1.610 64.846 63.200 0.059 0.000 1.119 204 S HN 0.944 nan 8.310 nan 0.000 0.465 205 D N 1.575 122.024 120.400 0.081 0.000 2.501 205 D HA 0.270 4.914 4.640 0.006 0.000 0.224 205 D C -0.156 176.216 176.300 0.120 0.000 1.202 205 D CA -0.271 53.787 54.000 0.097 0.000 0.829 205 D CB 0.223 41.068 40.800 0.074 0.000 1.023 205 D HN 0.193 nan 8.370 nan 0.000 0.499 206 R N 0.783 121.358 120.500 0.125 0.000 2.518 206 R HA 0.322 4.665 4.340 0.006 0.000 0.296 206 R C -1.793 174.613 176.300 0.176 0.000 1.080 206 R CA -0.635 55.544 56.100 0.131 0.000 0.922 206 R CB 0.985 31.323 30.300 0.064 0.000 1.184 206 R HN 0.105 nan 8.270 nan 0.000 0.445 207 F N 3.317 123.337 119.950 0.116 0.000 2.382 207 F HA 0.428 4.959 4.527 0.006 0.000 0.361 207 F C -0.578 175.350 175.800 0.213 0.000 1.109 207 F CA -0.597 57.483 58.000 0.132 0.000 1.031 207 F CB 1.042 40.139 39.000 0.162 0.000 1.234 207 F HN 0.373 nan 8.300 nan 0.000 0.445 208 N N 6.190 124.717 118.700 -0.288 0.000 2.473 208 N HA 0.652 5.396 4.740 0.006 0.000 0.291 208 N C -1.439 173.960 175.510 -0.184 0.000 1.083 208 N CA -0.535 52.405 53.050 -0.184 0.000 0.951 208 N CB 1.445 39.837 38.487 -0.157 0.000 1.164 208 N HN 0.478 nan 8.380 nan 0.000 0.480 209 F N -1.345 118.572 119.950 -0.056 0.000 2.645 209 F HA 0.667 5.197 4.527 0.006 0.000 0.310 209 F C -1.343 174.547 175.800 0.150 0.000 1.102 209 F CA -1.114 56.934 58.000 0.080 0.000 0.952 209 F CB 1.563 40.754 39.000 0.318 0.000 1.326 209 F HN 0.174 nan 8.300 nan 0.000 0.456 210 Q N 0.685 120.693 119.800 0.346 0.000 2.315 210 Q HA 0.753 5.097 4.340 0.006 0.000 0.273 210 Q C -0.686 175.374 176.000 0.100 0.000 1.053 210 Q CA -0.712 55.192 55.803 0.169 0.000 0.817 210 Q CB 2.595 31.369 28.738 0.060 0.000 1.326 210 Q HN 1.185 nan 8.270 nan 0.000 0.423 211 G N 0.055 108.746 108.800 -0.182 0.000 2.696 211 G HA2 0.850 4.814 3.960 0.006 0.000 0.295 211 G HA3 0.850 4.814 3.960 0.006 0.000 0.295 211 G C -1.755 172.860 174.900 -0.475 0.000 1.398 211 G CA -0.444 44.113 45.100 -0.905 0.000 0.920 211 G HN 0.627 nan 8.290 nan 0.000 0.492 212 A N 0.844 123.363 122.820 -0.501 0.000 2.427 212 A HA 0.838 5.162 4.320 0.006 0.000 0.298 212 A C -0.828 176.752 177.584 -0.006 0.000 1.036 212 A CA -0.655 51.308 52.037 -0.123 0.000 0.701 212 A CB 1.616 20.576 19.000 -0.067 0.000 1.250 212 A HN 0.568 nan 8.150 nan 0.000 0.412 213 E N 0.971 121.278 120.200 0.179 0.000 2.224 213 E HA 0.361 4.715 4.350 0.006 0.000 0.265 213 E C -2.061 174.715 176.600 0.293 0.000 0.878 213 E CA -0.546 56.016 56.400 0.269 0.000 0.759 213 E CB 2.570 32.497 29.700 0.378 0.000 1.164 213 E HN 0.563 nan 8.360 nan 0.000 0.414 214 Y N 2.085 122.481 120.300 0.160 0.000 2.345 214 Y HA 0.514 5.067 4.550 0.006 0.000 0.331 214 Y C -0.945 175.116 175.900 0.268 0.000 0.959 214 Y CA -0.989 57.217 58.100 0.176 0.000 1.204 214 Y CB 0.956 39.493 38.460 0.129 0.000 1.135 214 Y HN 0.620 nan 8.280 nan 0.000 0.477 215 A N 7.609 130.291 122.820 -0.229 0.000 2.290 215 A HA 0.729 5.053 4.320 0.006 0.000 0.310 215 A C -1.152 176.229 177.584 -0.339 0.000 1.202 215 A CA -0.304 51.618 52.037 -0.193 0.000 0.837 215 A CB -0.149 18.801 19.000 -0.084 0.000 1.139 215 A HN 0.825 nan 8.150 nan 0.000 0.509 216 F N 0.388 120.120 119.950 -0.364 0.000 2.950 216 F HA 0.717 5.247 4.527 0.006 0.000 0.327 216 F C 0.194 175.951 175.800 -0.072 0.000 1.197 216 F CA -0.800 57.051 58.000 -0.248 0.000 0.954 216 F CB 0.812 39.688 39.000 -0.207 0.000 1.442 216 F HN 0.529 nan 8.300 nan 0.000 0.509 217 N N 0.876 119.614 118.700 0.063 0.000 2.708 217 N HA -0.129 4.615 4.740 0.006 0.000 0.255 217 N C -0.131 175.341 175.510 -0.063 0.000 1.046 217 N CA 2.205 55.241 53.050 -0.023 0.000 0.715 217 N CB -1.769 36.609 38.487 -0.181 0.000 0.895 217 N HN 1.686 nan 8.380 nan 0.000 0.545 218 D N -2.136 118.252 120.400 -0.020 0.000 2.983 218 D HA 0.061 4.704 4.640 0.006 0.000 0.225 218 D C 1.240 177.510 176.300 -0.050 0.000 1.174 218 D CA 2.587 56.572 54.000 -0.025 0.000 0.831 218 D CB -2.619 38.173 40.800 -0.014 0.000 1.104 218 D HN 2.313 nan 8.370 nan 0.000 0.421 219 K N -5.091 115.261 120.400 -0.080 0.000 3.379 219 K HA 0.123 4.447 4.320 0.006 0.000 0.300 219 K C 1.547 178.085 176.600 -0.103 0.000 1.302 219 K CA 2.687 58.924 56.287 -0.083 0.000 0.877 219 K CB -3.162 29.314 32.500 -0.041 0.000 1.343 219 K HN 2.540 nan 8.250 nan 0.000 0.488 220 R N -0.118 120.293 120.500 -0.148 0.000 2.472 220 R HA 0.521 4.865 4.340 0.006 0.000 0.279 220 R C 0.910 177.087 176.300 -0.205 0.000 0.953 220 R CA 1.161 57.160 56.100 -0.167 0.000 1.088 220 R CB -0.065 30.138 30.300 -0.161 0.000 1.197 220 R HN 0.954 nan 8.270 nan 0.000 0.536 221 T N 0.020 114.406 114.554 -0.281 0.000 3.071 221 T HA 0.399 4.753 4.350 0.006 0.000 0.311 221 T C -1.397 173.099 174.700 -0.341 0.000 1.042 221 T CA -0.479 61.431 62.100 -0.316 0.000 1.028 221 T CB 1.704 70.209 68.868 -0.605 0.000 1.068 221 T HN 0.370 nan 8.240 nan 0.000 0.451 222 Q N 2.829 122.579 119.800 -0.084 0.000 2.375 222 Q HA 0.733 5.077 4.340 0.006 0.000 0.271 222 Q C -1.638 174.452 176.000 0.150 0.000 1.074 222 Q CA -0.956 54.877 55.803 0.049 0.000 0.808 222 Q CB 2.071 30.852 28.738 0.072 0.000 1.327 222 Q HN 0.590 nan 8.270 nan 0.000 0.441 223 I N 2.161 122.878 120.570 0.245 0.000 2.533 223 I HA 0.796 4.969 4.170 0.006 0.000 0.290 223 I C -1.766 174.474 176.117 0.204 0.000 1.056 223 I CA -0.298 61.136 61.300 0.222 0.000 1.057 223 I CB 1.798 39.967 38.000 0.282 0.000 1.240 223 I HN 0.824 nan 8.210 nan 0.000 0.423 224 A N 6.679 129.582 122.820 0.139 0.000 2.587 224 A HA 0.842 5.166 4.320 0.006 0.000 0.293 224 A C -2.263 175.377 177.584 0.094 0.000 1.087 224 A CA -0.514 51.622 52.037 0.165 0.000 0.692 224 A CB 2.131 21.334 19.000 0.338 0.000 1.291 224 A HN 0.552 nan 8.150 nan 0.000 0.407 225 L N 0.754 122.017 121.223 0.066 0.000 2.596 225 L HA 0.741 5.085 4.340 0.006 0.000 0.265 225 L C -2.158 174.710 176.870 -0.004 0.000 0.962 225 L CA 0.041 54.910 54.840 0.049 0.000 0.891 225 L CB 0.977 43.037 42.059 0.000 0.000 1.248 225 L HN 0.746 nan 8.230 nan 0.000 0.410 226 W N 3.273 124.671 121.300 0.164 0.000 2.761 226 W HA 0.634 5.297 4.660 0.006 0.000 0.340 226 W C -0.235 176.418 176.519 0.223 0.000 1.072 226 W CA -0.403 57.080 57.345 0.231 0.000 1.215 226 W CB 1.851 31.493 29.460 0.304 0.000 1.420 226 W HN 0.537 nan 8.180 nan 0.000 0.519 227 N N 1.134 120.095 118.700 0.435 0.000 2.352 227 N HA 0.736 5.480 4.740 0.006 0.000 0.291 227 N C -1.684 174.009 175.510 0.305 0.000 1.040 227 N CA -0.372 52.865 53.050 0.311 0.000 0.864 227 N CB 1.387 39.987 38.487 0.189 0.000 1.440 227 N HN 0.505 nan 8.380 nan 0.000 0.483 228 A N 2.754 125.719 122.820 0.241 0.000 2.371 228 A HA 0.632 4.956 4.320 0.006 0.000 0.311 228 A C -1.322 176.212 177.584 -0.083 0.000 1.068 228 A CA -0.692 51.373 52.037 0.047 0.000 0.744 228 A CB 1.106 20.217 19.000 0.186 0.000 1.239 228 A HN 0.728 nan 8.150 nan 0.000 0.435 229 Q N 1.350 120.938 119.800 -0.354 0.000 2.310 229 Q HA 0.638 4.981 4.340 0.006 0.000 0.270 229 Q C -1.421 174.267 176.000 -0.519 0.000 1.025 229 Q CA -0.762 54.835 55.803 -0.343 0.000 0.772 229 Q CB 1.917 30.557 28.738 -0.163 0.000 1.253 229 Q HN 0.539 nan 8.270 nan 0.000 0.450 230 L N 2.757 123.629 121.223 -0.584 0.000 2.312 230 L HA 0.315 4.659 4.340 0.006 0.000 0.287 230 L C -0.322 176.408 176.870 -0.234 0.000 1.091 230 L CA 0.022 54.657 54.840 -0.342 0.000 0.846 230 L CB 0.479 42.239 42.059 -0.499 0.000 1.219 230 L HN 0.696 nan 8.230 nan 0.000 0.439 231 K N 4.691 125.023 120.400 -0.114 0.000 2.472 231 K HA -0.024 4.299 4.320 0.006 0.000 0.280 231 K C 0.098 176.674 176.600 -0.040 0.000 1.028 231 K CA 0.731 56.976 56.287 -0.070 0.000 1.045 231 K CB 0.141 32.621 32.500 -0.032 0.000 0.902 231 K HN 0.785 nan 8.250 nan 0.000 0.478 232 D N 2.049 122.428 120.400 -0.034 0.000 3.006 232 D HA -0.219 4.424 4.640 0.006 0.000 0.205 232 D C 0.529 176.822 176.300 -0.011 0.000 1.075 232 D CA 1.471 55.463 54.000 -0.013 0.000 1.000 232 D CB -0.858 39.944 40.800 0.003 0.000 1.097 232 D HN 0.534 nan 8.370 nan 0.000 0.426 233 I N -1.220 119.333 120.570 -0.029 0.000 3.534 233 I HA 0.070 4.244 4.170 0.006 0.000 0.251 233 I C 0.449 176.610 176.117 0.075 0.000 1.136 233 I CA -0.019 61.289 61.300 0.013 0.000 1.475 233 I CB 0.388 38.410 38.000 0.035 0.000 1.526 233 I HN 0.002 nan 8.210 nan 0.000 0.454 234 Y N -0.126 120.180 120.300 0.010 0.000 2.609 234 Y HA 0.727 5.280 4.550 0.006 0.000 0.336 234 Y C -0.852 175.049 175.900 0.002 0.000 1.129 234 Y CA -1.757 56.340 58.100 -0.006 0.000 1.040 234 Y CB 1.136 39.577 38.460 -0.031 0.000 1.310 234 Y HN -0.097 nan 8.280 nan 0.000 0.460 235 S N 2.004 117.893 115.700 0.316 0.000 2.542 235 S HA 0.654 5.128 4.470 0.006 0.000 0.293 235 S C -1.671 173.118 174.600 0.315 0.000 1.089 235 S CA -0.462 57.882 58.200 0.241 0.000 0.961 235 S CB 1.859 65.139 63.200 0.134 0.000 1.062 235 S HN 0.971 nan 8.310 nan 0.000 0.483 236 Q N 1.884 121.866 119.800 0.304 0.000 2.309 236 Q HA 0.453 4.797 4.340 0.006 0.000 0.273 236 Q C -1.971 174.225 176.000 0.326 0.000 1.040 236 Q CA -0.617 55.361 55.803 0.292 0.000 0.834 236 Q CB 1.732 30.634 28.738 0.273 0.000 1.345 236 Q HN 0.711 nan 8.270 nan 0.000 0.414 237 Q N 2.238 122.247 119.800 0.349 0.000 2.333 237 Q HA 0.587 4.930 4.340 0.006 0.000 0.267 237 Q C -1.685 174.537 176.000 0.370 0.000 1.012 237 Q CA -0.295 55.710 55.803 0.337 0.000 0.824 237 Q CB 2.016 30.920 28.738 0.277 0.000 1.290 237 Q HN 0.526 nan 8.270 nan 0.000 0.449 238 F N 2.955 123.006 119.950 0.167 0.000 2.547 238 F HA 0.707 5.237 4.527 0.006 0.000 0.316 238 F C -1.654 174.176 175.800 0.049 0.000 1.121 238 F CA -1.119 56.851 58.000 -0.050 0.000 0.911 238 F CB 0.977 39.897 39.000 -0.134 0.000 1.179 238 F HN 0.596 nan 8.300 nan 0.000 0.443 239 I N 5.723 125.880 120.570 -0.688 0.000 2.647 239 I HA 0.487 4.661 4.170 0.006 0.000 0.295 239 I C -1.868 173.783 176.117 -0.777 0.000 1.078 239 I CA -0.572 60.416 61.300 -0.521 0.000 1.048 239 I CB 1.790 39.692 38.000 -0.163 0.000 1.239 239 I HN 0.713 nan 8.210 nan 0.000 0.421 240 N N 5.992 124.389 118.700 -0.505 0.000 2.235 240 N HA 0.557 5.301 4.740 0.006 0.000 0.293 240 N C -2.134 173.317 175.510 -0.099 0.000 1.083 240 N CA -0.443 52.383 53.050 -0.373 0.000 0.801 240 N CB 2.393 40.703 38.487 -0.294 0.000 1.559 240 N HN 0.542 nan 8.380 nan 0.000 0.472 241 L N 4.079 125.278 121.223 -0.040 0.000 2.404 241 L HA 0.662 5.006 4.340 0.006 0.000 0.272 241 L C -1.461 175.433 176.870 0.039 0.000 0.980 241 L CA -0.384 54.472 54.840 0.027 0.000 0.836 241 L CB 0.898 42.974 42.059 0.030 0.000 1.238 241 L HN 0.553 nan 8.230 nan 0.000 0.408 242 I N 4.372 124.980 120.570 0.064 0.000 2.412 242 I HA 0.440 4.614 4.170 0.006 0.000 0.296 242 I C -1.040 175.137 176.117 0.101 0.000 0.987 242 I CA -0.716 60.622 61.300 0.063 0.000 1.180 242 I CB 1.707 39.739 38.000 0.054 0.000 1.340 242 I HN 0.701 nan 8.210 nan 0.000 0.455 243 H N 3.545 122.598 119.070 -0.029 0.000 2.974 243 H HA 0.514 5.074 4.556 0.006 0.000 0.366 243 H C -1.557 173.759 175.328 -0.021 0.000 1.155 243 H CA -0.402 55.621 56.048 -0.043 0.000 1.186 243 H CB 2.092 31.839 29.762 -0.024 0.000 1.799 243 H HN 0.452 nan 8.280 nan 0.000 0.541 244 S N 3.229 118.532 115.700 -0.663 0.000 2.647 244 S HA 0.372 4.846 4.470 0.006 0.000 0.300 244 S C -1.557 172.723 174.600 -0.532 0.000 1.129 244 S CA -0.631 57.315 58.200 -0.425 0.000 1.029 244 S CB 1.063 64.133 63.200 -0.216 0.000 1.007 244 S HN 0.635 nan 8.310 nan 0.000 0.484 245 Q N 4.790 124.421 119.800 -0.282 0.000 2.320 245 Q HA 0.530 4.874 4.340 0.006 0.000 0.268 245 Q C -2.818 173.172 176.000 -0.016 0.000 1.023 245 Q CA -2.043 53.680 55.803 -0.133 0.000 0.744 245 Q CB 1.667 30.403 28.738 -0.003 0.000 1.246 245 Q HN 0.322 nan 8.270 nan 0.000 0.462 246 P HA 0.173 nan 4.420 nan 0.000 0.271 246 P C -0.711 176.629 177.300 0.066 0.000 1.226 246 P CA 0.158 63.286 63.100 0.048 0.000 0.765 246 P CB 0.583 32.302 31.700 0.032 0.000 0.835 247 L N 2.003 123.289 121.223 0.105 0.000 3.059 247 L HA 0.711 5.055 4.340 0.006 0.000 0.298 247 L C 0.934 177.880 176.870 0.128 0.000 1.304 247 L CA -0.125 54.766 54.840 0.085 0.000 0.855 247 L CB -0.608 41.475 42.059 0.040 0.000 1.266 247 L HN 0.648 nan 8.230 nan 0.000 0.572 248 G N -0.655 108.221 108.800 0.126 0.000 2.689 248 G HA2 0.440 4.403 3.960 0.006 0.000 0.273 248 G HA3 0.440 4.403 3.960 0.006 0.000 0.273 248 G C 0.557 175.567 174.900 0.182 0.000 1.062 248 G CA 1.202 46.379 45.100 0.128 0.000 1.279 248 G HN 2.656 nan 8.290 nan 0.000 0.547 249 D N -1.951 118.537 120.400 0.147 0.000 2.202 249 D HA -0.212 4.432 4.640 0.006 0.000 0.165 249 D C 0.727 177.087 176.300 0.101 0.000 1.170 249 D CA 1.834 55.908 54.000 0.123 0.000 1.110 249 D CB -1.714 39.166 40.800 0.134 0.000 1.160 249 D HN 1.732 nan 8.370 nan 0.000 0.496 250 W N 0.292 121.636 121.300 0.072 0.000 2.449 250 W HA 0.637 5.301 4.660 0.006 0.000 0.331 250 W C 0.358 176.902 176.519 0.041 0.000 1.119 250 W CA 0.136 57.523 57.345 0.070 0.000 1.240 250 W CB 1.975 31.436 29.460 0.001 0.000 1.251 250 W HN 0.189 nan 8.180 nan 0.000 0.576 251 T N 3.999 118.716 114.554 0.273 0.000 2.791 251 T HA 0.483 4.837 4.350 0.006 0.000 0.288 251 T C -0.523 174.278 174.700 0.168 0.000 0.999 251 T CA -0.646 61.546 62.100 0.152 0.000 0.952 251 T CB 0.249 69.154 68.868 0.062 0.000 0.938 251 T HN 0.063 nan 8.240 nan 0.000 0.444 252 L N 3.143 124.438 121.223 0.120 0.000 2.264 252 L HA 0.678 5.021 4.340 0.006 0.000 0.289 252 L C 0.918 177.820 176.870 0.053 0.000 1.044 252 L CA -0.507 54.393 54.840 0.100 0.000 0.807 252 L CB 1.037 43.145 42.059 0.082 0.000 1.192 252 L HN 0.723 nan 8.230 nan 0.000 0.425 253 G N 2.122 110.962 108.800 0.066 0.000 2.473 253 G HA2 0.805 4.769 3.960 0.006 0.000 0.321 253 G HA3 0.805 4.769 3.960 0.006 0.000 0.321 253 G C -1.445 173.508 174.900 0.089 0.000 1.200 253 G CA -0.526 44.600 45.100 0.043 0.000 0.963 253 G HN 0.714 nan 8.290 nan 0.000 0.483 254 A N 1.165 124.015 122.820 0.049 0.000 2.442 254 A HA 0.600 4.924 4.320 0.006 0.000 0.284 254 A C -0.942 176.597 177.584 -0.075 0.000 1.058 254 A CA -0.726 51.279 52.037 -0.054 0.000 0.738 254 A CB 1.463 20.485 19.000 0.037 0.000 1.242 254 A HN 0.549 nan 8.150 nan 0.000 0.421 255 N N 3.227 121.836 118.700 -0.151 0.000 2.558 255 N HA 0.453 5.197 4.740 0.006 0.000 0.242 255 N C -1.419 174.015 175.510 -0.127 0.000 0.979 255 N CA -0.089 52.913 53.050 -0.079 0.000 0.931 255 N CB 0.516 38.990 38.487 -0.022 0.000 1.122 255 N HN 0.636 nan 8.380 nan 0.000 0.508 256 L N 2.012 123.189 121.223 -0.076 0.000 2.296 256 L HA 0.675 5.019 4.340 0.006 0.000 0.286 256 L C 0.772 177.641 176.870 -0.003 0.000 1.023 256 L CA -0.797 54.022 54.840 -0.036 0.000 0.812 256 L CB 1.920 43.976 42.059 -0.005 0.000 1.223 256 L HN 0.450 nan 8.230 nan 0.000 0.421 257 G N 2.399 111.229 108.800 0.051 0.000 2.638 257 G HA2 0.624 4.588 3.960 0.006 0.000 0.302 257 G HA3 0.624 4.588 3.960 0.006 0.000 0.302 257 G C -2.095 172.839 174.900 0.056 0.000 1.365 257 G CA -0.312 44.783 45.100 -0.008 0.000 0.987 257 G HN 0.306 nan 8.290 nan 0.000 0.495 258 F N 1.978 121.736 119.950 -0.319 0.000 2.557 258 F HA 0.749 5.279 4.527 0.006 0.000 0.316 258 F C -1.556 174.139 175.800 -0.175 0.000 1.141 258 F CA -1.499 56.354 58.000 -0.245 0.000 0.922 258 F CB 1.442 40.239 39.000 -0.337 0.000 1.194 258 F HN 0.352 nan 8.300 nan 0.000 0.443 259 F N 5.884 125.331 119.950 -0.837 0.000 2.450 259 F HA 0.432 4.963 4.527 0.006 0.000 0.332 259 F C -1.082 174.162 175.800 -0.927 0.000 1.093 259 F CA -1.012 56.700 58.000 -0.479 0.000 1.003 259 F CB 1.413 40.387 39.000 -0.042 0.000 1.151 259 F HN 0.452 nan 8.300 nan 0.000 0.474 260 Y N 1.207 121.391 120.300 -0.194 0.000 2.350 260 Y HA 0.732 5.285 4.550 0.006 0.000 0.338 260 Y C -0.406 175.526 175.900 0.053 0.000 0.961 260 Y CA -0.892 57.184 58.100 -0.040 0.000 1.100 260 Y CB 1.745 40.292 38.460 0.146 0.000 1.179 260 Y HN 0.670 nan 8.280 nan 0.000 0.454 261 G N 5.670 114.076 108.800 -0.656 0.000 2.617 261 G HA2 0.583 4.547 3.960 0.006 0.000 0.306 261 G HA3 0.583 4.547 3.960 0.006 0.000 0.306 261 G C -1.942 172.680 174.900 -0.463 0.000 1.360 261 G CA -1.141 43.731 45.100 -0.379 0.000 0.983 261 G HN 0.781 nan 8.290 nan 0.000 0.496 262 K N 0.062 120.395 120.400 -0.111 0.000 2.439 262 K HA 0.648 4.972 4.320 0.006 0.000 0.260 262 K C -0.268 176.372 176.600 0.066 0.000 1.032 262 K CA -0.955 55.319 56.287 -0.021 0.000 0.882 262 K CB 1.681 34.249 32.500 0.112 0.000 1.420 262 K HN 0.475 nan 8.250 nan 0.000 0.455 263 E N 1.242 121.474 120.200 0.052 0.000 2.408 263 E HA 0.044 4.397 4.350 0.006 0.000 0.259 263 E C -1.210 175.431 176.600 0.069 0.000 1.110 263 E CA 0.125 56.561 56.400 0.059 0.000 0.929 263 E CB 0.800 30.510 29.700 0.016 0.000 0.971 263 E HN 0.700 nan 8.360 nan 0.000 0.438 264 D N -0.066 120.364 120.400 0.051 0.000 2.646 264 D HA 0.496 5.139 4.640 0.006 0.000 0.245 264 D C 0.454 176.760 176.300 0.010 0.000 1.099 264 D CA 0.458 54.477 54.000 0.032 0.000 0.849 264 D CB 1.319 42.126 40.800 0.012 0.000 1.448 264 D HN 0.655 nan 8.370 nan 0.000 0.489 265 G N 2.162 110.968 108.800 0.010 0.000 2.561 265 G HA2 -0.362 3.602 3.960 0.006 0.000 0.289 265 G HA3 -0.362 3.602 3.960 0.006 0.000 0.289 265 G C 1.141 176.041 174.900 0.000 0.000 1.169 265 G CA 0.664 45.766 45.100 0.003 0.000 0.980 265 G HN 1.177 nan 8.290 nan 0.000 0.550 266 S N 0.898 116.596 115.700 -0.003 0.000 2.603 266 S HA 0.423 4.897 4.470 0.006 0.000 0.229 266 S C 1.650 176.237 174.600 -0.022 0.000 0.972 266 S CA 1.483 59.679 58.200 -0.007 0.000 0.935 266 S CB -0.360 62.839 63.200 -0.002 0.000 0.769 266 S HN 2.625 nan 8.310 nan 0.000 0.536 267 A N 1.370 124.174 122.820 -0.027 0.000 2.416 267 A HA -0.214 4.110 4.320 0.006 0.000 0.293 267 A C 1.301 178.818 177.584 -0.112 0.000 1.452 267 A CA 0.879 52.883 52.037 -0.055 0.000 0.738 267 A CB -2.342 16.629 19.000 -0.048 0.000 1.123 267 A HN 0.686 nan 8.150 nan 0.000 0.389 268 R N -0.130 120.310 120.500 -0.099 0.000 2.193 268 R HA -0.011 4.333 4.340 0.006 0.000 0.229 268 R C 1.832 177.818 176.300 -0.523 0.000 1.110 268 R CA 1.449 57.465 56.100 -0.140 0.000 0.988 268 R CB -0.052 30.261 30.300 0.021 0.000 0.871 268 R HN 1.088 nan 8.270 nan 0.000 0.458 269 A N 0.574 123.075 122.820 -0.532 0.000 2.465 269 A HA 0.429 4.752 4.320 0.006 0.000 0.255 269 A C 0.561 177.823 177.584 -0.536 0.000 1.274 269 A CA 0.321 51.807 52.037 -0.917 0.000 0.920 269 A CB 0.297 19.109 19.000 -0.313 0.000 1.033 269 A HN 0.368 nan 8.150 nan 0.000 0.516 270 G N -0.374 108.211 108.800 -0.359 0.000 2.712 270 G HA2 -0.076 3.887 3.960 0.006 0.000 0.683 270 G HA3 -0.076 3.887 3.960 0.006 0.000 0.683 270 G C -1.139 173.698 174.900 -0.105 0.000 1.320 270 G CA -0.413 44.572 45.100 -0.192 0.000 0.847 270 G HN 0.222 nan 8.290 nan 0.000 0.553 271 D N 0.204 120.567 120.400 -0.062 0.000 2.341 271 D HA 0.600 5.244 4.640 0.006 0.000 0.245 271 D C 0.806 177.089 176.300 -0.028 0.000 1.106 271 D CA 0.608 54.590 54.000 -0.030 0.000 0.905 271 D CB 0.995 41.788 40.800 -0.012 0.000 1.202 271 D HN 0.483 nan 8.370 nan 0.000 0.426 272 M N 1.103 120.691 119.600 -0.021 0.000 2.365 272 M HA 0.192 4.676 4.480 0.006 0.000 0.288 272 M C -1.121 175.144 176.300 -0.058 0.000 1.152 272 M CA -0.505 54.772 55.300 -0.039 0.000 0.948 272 M CB 3.293 35.865 32.600 -0.047 0.000 1.729 272 M HN 0.238 nan 8.290 nan 0.000 0.487 273 E N 2.586 122.737 120.200 -0.081 0.000 2.278 273 E HA 0.484 4.838 4.350 0.006 0.000 0.272 273 E C -1.938 174.563 176.600 -0.165 0.000 0.890 273 E CA -0.466 55.845 56.400 -0.147 0.000 0.770 273 E CB 2.069 31.735 29.700 -0.056 0.000 1.212 273 E HN 0.696 nan 8.360 nan 0.000 0.415 274 N N 3.056 121.588 118.700 -0.279 0.000 2.295 274 N HA 0.410 5.154 4.740 0.006 0.000 0.293 274 N C -1.668 173.696 175.510 -0.243 0.000 1.040 274 N CA -0.580 52.352 53.050 -0.196 0.000 0.840 274 N CB 1.285 39.666 38.487 -0.178 0.000 1.468 274 N HN 0.372 nan 8.380 nan 0.000 0.478 275 R N 1.813 122.269 120.500 -0.074 0.000 2.437 275 R HA 0.530 4.874 4.340 0.006 0.000 0.310 275 R C -1.086 175.207 176.300 -0.012 0.000 0.955 275 R CA -0.769 55.289 56.100 -0.068 0.000 0.851 275 R CB 1.967 32.375 30.300 0.180 0.000 1.161 275 R HN 0.459 nan 8.270 nan 0.000 0.446 276 T N 2.410 116.840 114.554 -0.207 0.000 2.890 276 T HA 0.305 4.659 4.350 0.006 0.000 0.295 276 T C -0.770 173.980 174.700 0.082 0.000 0.993 276 T CA -0.698 61.427 62.100 0.041 0.000 0.979 276 T CB 0.831 69.691 68.868 -0.014 0.000 0.967 276 T HN 0.279 nan 8.240 nan 0.000 0.441 277 W N 1.897 123.331 121.300 0.224 0.000 2.438 277 W HA 0.623 5.287 4.660 0.005 0.000 0.324 277 W C 0.492 177.115 176.519 0.173 0.000 1.119 277 W CA -0.634 56.894 57.345 0.305 0.000 1.221 277 W CB 1.766 31.395 29.460 0.281 0.000 1.253 277 W HN 0.494 nan 8.180 nan 0.000 0.555 278 S N 1.355 117.291 115.700 0.395 0.000 2.619 278 S HA 0.714 5.188 4.470 0.006 0.000 0.280 278 S C -0.733 173.963 174.600 0.160 0.000 1.150 278 S CA -0.437 57.897 58.200 0.223 0.000 0.978 278 S CB 1.187 64.476 63.200 0.149 0.000 1.041 278 S HN 0.603 nan 8.310 nan 0.000 0.485 279 G N 3.289 112.155 108.800 0.111 0.000 2.702 279 G HA2 0.579 4.543 3.960 0.006 0.000 0.295 279 G HA3 0.579 4.543 3.960 0.006 0.000 0.295 279 G C -1.773 173.022 174.900 -0.175 0.000 1.446 279 G CA -0.436 44.599 45.100 -0.108 0.000 0.983 279 G HN 0.643 nan 8.290 nan 0.000 0.520 280 L N 2.717 123.751 121.223 -0.315 0.000 2.305 280 L HA 0.784 5.128 4.340 0.006 0.000 0.284 280 L C -1.440 175.303 176.870 -0.211 0.000 1.013 280 L CA -1.286 53.493 54.840 -0.102 0.000 0.819 280 L CB 0.670 42.738 42.059 0.014 0.000 1.227 280 L HN 0.366 nan 8.230 nan 0.000 0.417 281 F N 3.412 123.472 119.950 0.183 0.000 2.449 281 F HA 0.648 5.179 4.527 0.006 0.000 0.342 281 F C 0.318 176.190 175.800 0.119 0.000 1.127 281 F CA -0.470 57.611 58.000 0.136 0.000 0.975 281 F CB 2.087 41.150 39.000 0.105 0.000 1.146 281 F HN 0.523 nan 8.300 nan 0.000 0.444 282 S N 2.048 117.853 115.700 0.175 0.000 2.568 282 S HA 0.959 5.433 4.470 0.006 0.000 0.293 282 S C -0.982 173.641 174.600 0.040 0.000 1.089 282 S CA -0.830 57.326 58.200 -0.073 0.000 0.945 282 S CB 2.076 65.103 63.200 -0.287 0.000 1.077 282 S HN 0.926 nan 8.310 nan 0.000 0.485 283 A N 1.775 124.640 122.820 0.075 0.000 2.375 283 A HA 0.739 5.063 4.320 0.006 0.000 0.295 283 A C -0.682 177.101 177.584 0.333 0.000 1.066 283 A CA -0.755 51.469 52.037 0.313 0.000 0.722 283 A CB 1.228 20.497 19.000 0.447 0.000 1.206 283 A HN 0.841 nan 8.150 nan 0.000 0.435 284 K N 1.214 121.776 120.400 0.269 0.000 2.164 284 K HA 0.669 4.993 4.320 0.006 0.000 0.258 284 K C -1.936 174.681 176.600 0.029 0.000 0.951 284 K CA -0.584 55.750 56.287 0.078 0.000 0.844 284 K CB 1.378 33.881 32.500 0.004 0.000 1.099 284 K HN 0.732 nan 8.250 nan 0.000 0.435 285 Y N 2.799 122.891 120.300 -0.346 0.000 2.237 285 Y HA 0.312 4.865 4.550 0.006 0.000 0.316 285 Y C -0.224 175.453 175.900 -0.370 0.000 1.236 285 Y CA 0.342 58.076 58.100 -0.611 0.000 1.257 285 Y CB 0.515 38.142 38.460 -1.388 0.000 1.272 285 Y HN 0.876 nan 8.280 nan 0.000 0.394 286 G N 3.460 111.886 108.800 -0.623 0.000 2.531 286 G HA2 -0.245 3.718 3.960 0.006 0.000 0.274 286 G HA3 -0.245 3.718 3.960 0.006 0.000 0.274 286 G C 0.972 175.635 174.900 -0.395 0.000 1.159 286 G CA 0.130 44.906 45.100 -0.540 0.000 0.969 286 G HN 1.761 nan 8.290 nan 0.000 0.554 287 G N 0.678 109.215 108.800 -0.438 0.000 2.985 287 G HA2 0.294 4.258 3.960 0.006 0.000 0.209 287 G HA3 0.294 4.258 3.960 0.006 0.000 0.209 287 G C 0.519 174.998 174.900 -0.702 0.000 1.165 287 G CA 0.652 45.333 45.100 -0.698 0.000 0.776 287 G HN 0.652 nan 8.290 nan 0.000 0.541 288 N N 0.875 119.368 118.700 -0.345 0.000 2.498 288 N HA 0.331 5.075 4.740 0.006 0.000 0.287 288 N C -0.885 174.412 175.510 -0.354 0.000 1.097 288 N CA 0.368 53.261 53.050 -0.261 0.000 0.973 288 N CB 1.574 39.920 38.487 -0.235 0.000 1.153 288 N HN -0.133 nan 8.380 nan 0.000 0.472 289 T N 1.987 116.305 114.554 -0.393 0.000 2.881 289 T HA 0.444 4.797 4.350 0.006 0.000 0.291 289 T C -0.566 173.964 174.700 -0.283 0.000 0.990 289 T CA -0.479 61.437 62.100 -0.307 0.000 0.976 289 T CB 0.302 69.060 68.868 -0.183 0.000 0.970 289 T HN 0.167 nan 8.240 nan 0.000 0.438 290 F N 2.267 122.245 119.950 0.046 0.000 2.422 290 F HA 0.696 5.226 4.527 0.006 0.000 0.333 290 F C -0.191 175.586 175.800 -0.039 0.000 1.095 290 F CA -0.976 57.120 58.000 0.160 0.000 1.038 290 F CB 1.081 40.206 39.000 0.207 0.000 1.156 290 F HN 0.509 nan 8.300 nan 0.000 0.483 291 Y N 0.163 120.679 120.300 0.360 0.000 2.553 291 Y HA 0.691 5.244 4.550 0.006 0.000 0.347 291 Y C -0.967 175.086 175.900 0.254 0.000 1.019 291 Y CA -1.364 56.895 58.100 0.265 0.000 1.032 291 Y CB 2.173 40.740 38.460 0.179 0.000 1.284 291 Y HN 0.183 nan 8.280 nan 0.000 0.466 292 V N 1.863 122.043 119.914 0.444 0.000 2.443 292 V HA 0.668 4.792 4.120 0.006 0.000 0.293 292 V C -0.024 176.316 176.094 0.410 0.000 1.021 292 V CA -0.763 61.758 62.300 0.369 0.000 0.848 292 V CB 1.531 33.496 31.823 0.238 0.000 0.998 292 V HN 0.939 nan 8.190 nan 0.000 0.424 293 G N 4.912 113.887 108.800 0.292 0.000 2.343 293 G HA2 0.726 4.690 3.960 0.006 0.000 0.319 293 G HA3 0.726 4.690 3.960 0.006 0.000 0.319 293 G C -1.068 173.967 174.900 0.226 0.000 1.126 293 G CA -0.436 44.787 45.100 0.206 0.000 0.889 293 G HN 0.573 nan 8.290 nan 0.000 0.457 294 L N 1.419 122.787 121.223 0.241 0.000 2.410 294 L HA 0.588 4.931 4.340 0.006 0.000 0.270 294 L C -0.365 176.605 176.870 0.166 0.000 0.983 294 L CA -0.642 54.329 54.840 0.219 0.000 0.822 294 L CB 2.550 44.766 42.059 0.261 0.000 1.285 294 L HN 0.546 nan 8.230 nan 0.000 0.409 295 Q N 3.405 123.280 119.800 0.125 0.000 2.309 295 Q HA 0.519 4.863 4.340 0.006 0.000 0.273 295 Q C -1.679 174.394 176.000 0.121 0.000 1.040 295 Q CA -0.837 55.036 55.803 0.117 0.000 0.834 295 Q CB 3.022 31.783 28.738 0.038 0.000 1.345 295 Q HN 0.511 nan 8.270 nan 0.000 0.414 296 K N 3.655 124.170 120.400 0.192 0.000 2.565 296 K HA 0.445 4.768 4.320 0.006 0.000 0.251 296 K C -1.954 174.838 176.600 0.319 0.000 0.956 296 K CA -0.530 55.867 56.287 0.183 0.000 0.809 296 K CB 1.122 33.656 32.500 0.056 0.000 1.267 296 K HN 0.458 nan 8.250 nan 0.000 0.438 297 L N 2.454 123.800 121.223 0.206 0.000 2.334 297 L HA 0.617 4.961 4.340 0.006 0.000 0.273 297 L C 0.120 177.100 176.870 0.184 0.000 1.013 297 L CA -0.321 54.640 54.840 0.202 0.000 0.816 297 L CB 1.859 43.974 42.059 0.093 0.000 1.278 297 L HN 0.867 nan 8.230 nan 0.000 0.431 298 T N -1.340 113.342 114.554 0.214 0.000 2.883 298 T HA 0.940 5.294 4.350 0.006 0.000 0.296 298 T C -0.096 174.656 174.700 0.086 0.000 1.117 298 T CA -0.254 61.934 62.100 0.147 0.000 1.006 298 T CB 1.840 70.846 68.868 0.231 0.000 1.191 298 T HN 1.352 nan 8.240 nan 0.000 0.508 299 G N 1.639 110.464 108.800 0.042 0.000 2.566 299 G HA2 0.048 4.012 3.960 0.006 0.000 0.599 299 G HA3 0.048 4.012 3.960 0.006 0.000 0.599 299 G C -0.309 174.579 174.900 -0.021 0.000 1.292 299 G CA 0.335 45.445 45.100 0.017 0.000 0.922 299 G HN 1.173 nan 8.290 nan 0.000 0.514 300 D N -0.975 119.414 120.400 -0.019 0.000 2.349 300 D HA 0.402 5.046 4.640 0.006 0.000 0.214 300 D C 1.015 177.305 176.300 -0.017 0.000 1.063 300 D CA 0.854 54.843 54.000 -0.017 0.000 0.847 300 D CB 0.670 41.470 40.800 0.001 0.000 0.933 300 D HN 0.593 nan 8.370 nan 0.000 0.513 301 S N -0.510 115.170 115.700 -0.034 0.000 2.532 301 S HA 0.699 5.173 4.470 0.006 0.000 0.301 301 S C -0.090 174.487 174.600 -0.040 0.000 1.083 301 S CA -0.617 57.559 58.200 -0.041 0.000 1.025 301 S CB 1.145 64.301 63.200 -0.073 0.000 1.056 301 S HN 0.323 nan 8.310 nan 0.000 0.494 302 A N 2.737 125.542 122.820 -0.025 0.000 2.409 302 A HA 0.331 4.655 4.320 0.006 0.000 0.246 302 A C -0.250 177.313 177.584 -0.035 0.000 1.099 302 A CA -0.291 51.744 52.037 -0.003 0.000 0.789 302 A CB -0.203 18.811 19.000 0.024 0.000 1.053 302 A HN 0.927 nan 8.150 nan 0.000 0.503 303 W N 0.633 121.803 121.300 -0.217 0.000 2.181 303 W HA 0.447 5.111 4.660 0.006 0.000 0.335 303 W C -0.278 176.009 176.519 -0.386 0.000 1.310 303 W CA -0.119 57.019 57.345 -0.346 0.000 1.226 303 W CB 0.209 29.433 29.460 -0.393 0.000 1.155 303 W HN 0.515 nan 8.180 nan 0.000 0.565 304 M N 7.356 126.209 119.600 -1.246 0.000 2.180 304 M HA 0.463 4.947 4.480 0.006 0.000 0.350 304 M C -0.277 175.085 176.300 -1.564 0.000 1.125 304 M CA -0.352 54.192 55.300 -1.261 0.000 1.031 304 M CB 1.415 33.163 32.600 -1.419 0.000 1.623 304 M HN 0.509 nan 8.290 nan 0.000 0.451 305 R N 1.209 121.122 120.500 -0.979 0.000 2.733 305 R HA 0.734 5.077 4.340 0.006 0.000 0.272 305 R C -1.646 174.604 176.300 -0.083 0.000 1.029 305 R CA -1.188 54.539 56.100 -0.621 0.000 0.888 305 R CB 0.740 30.487 30.300 -0.922 0.000 1.251 305 R HN 0.337 nan 8.270 nan 0.000 0.464 306 V N 2.504 122.407 119.914 -0.018 0.000 2.715 306 V HA 0.058 4.182 4.120 0.006 0.000 0.299 306 V C 0.384 176.572 176.094 0.158 0.000 1.054 306 V CA -0.637 61.706 62.300 0.071 0.000 1.077 306 V CB 0.794 32.561 31.823 -0.093 0.000 0.972 306 V HN 0.911 nan 8.190 nan 0.000 0.484 307 N N 3.407 122.187 118.700 0.133 0.000 2.357 307 N HA 0.034 4.778 4.740 0.006 0.000 0.257 307 N C 0.944 176.498 175.510 0.074 0.000 1.250 307 N CA 0.911 53.996 53.050 0.058 0.000 0.862 307 N CB 0.834 39.281 38.487 -0.068 0.000 1.066 307 N HN 1.186 nan 8.380 nan 0.000 0.468 308 G N 1.221 110.097 108.800 0.127 0.000 2.253 308 G HA2 -0.320 3.644 3.960 0.006 0.000 0.251 308 G HA3 -0.320 3.644 3.960 0.006 0.000 0.251 308 G C 0.269 175.287 174.900 0.197 0.000 0.998 308 G CA 0.683 45.855 45.100 0.119 0.000 0.621 308 G HN 1.157 nan 8.290 nan 0.000 0.524 309 T N -0.412 114.268 114.554 0.209 0.000 2.868 309 T HA 0.582 4.936 4.350 0.006 0.000 0.292 309 T C 0.747 175.467 174.700 0.033 0.000 1.028 309 T CA 0.691 62.838 62.100 0.079 0.000 1.059 309 T CB 1.750 70.603 68.868 -0.026 0.000 0.991 309 T HN 1.524 nan 8.240 nan 0.000 0.531 310 S N 0.497 116.200 115.700 0.005 0.000 2.592 310 S HA 0.438 4.911 4.470 0.006 0.000 0.271 310 S C 1.431 176.027 174.600 -0.006 0.000 1.326 310 S CA -0.328 57.871 58.200 -0.001 0.000 1.024 310 S CB 0.380 63.587 63.200 0.012 0.000 0.921 310 S HN 1.091 nan 8.310 nan 0.000 0.527 311 G N 1.530 110.322 108.800 -0.014 0.000 3.141 311 G HA2 0.250 4.214 3.960 0.006 0.000 0.218 311 G HA3 0.250 4.214 3.960 0.006 0.000 0.218 311 G C 1.109 175.942 174.900 -0.111 0.000 1.170 311 G CA 0.136 45.234 45.100 -0.003 0.000 0.769 311 G HN 1.002 nan 8.290 nan 0.000 0.546 312 G N 0.565 109.327 108.800 -0.063 0.000 2.537 312 G HA2 -0.170 3.794 3.960 0.006 0.000 0.220 312 G HA3 -0.170 3.794 3.960 0.006 0.000 0.220 312 G C 1.554 176.395 174.900 -0.100 0.000 1.111 312 G CA 1.487 46.539 45.100 -0.079 0.000 0.748 312 G HN 0.365 nan 8.290 nan 0.000 0.564 313 T N 0.745 115.229 114.554 -0.116 0.000 2.985 313 T HA 0.152 4.506 4.350 0.006 0.000 0.266 313 T C 1.123 175.749 174.700 -0.123 0.000 1.076 313 T CA 0.068 62.106 62.100 -0.105 0.000 1.135 313 T CB 0.028 68.836 68.868 -0.099 0.000 0.890 313 T HN 0.099 nan 8.240 nan 0.000 0.480 314 L N 1.331 122.379 121.223 -0.293 0.000 2.380 314 L HA 0.309 4.652 4.340 0.006 0.000 0.273 314 L C 1.844 178.609 176.870 -0.175 0.000 1.138 314 L CA -0.683 53.970 54.840 -0.311 0.000 0.832 314 L CB 0.490 42.213 42.059 -0.559 0.000 1.124 314 L HN 0.112 nan 8.230 nan 0.000 0.454 315 A N 3.199 125.956 122.820 -0.104 0.000 1.917 315 A HA -0.184 4.140 4.320 0.006 0.000 0.219 315 A C 1.331 178.847 177.584 -0.113 0.000 1.182 315 A CA 1.726 53.721 52.037 -0.071 0.000 0.633 315 A CB -0.359 18.634 19.000 -0.012 0.000 0.819 315 A HN 0.844 nan 8.150 nan 0.000 0.448 316 N N 0.503 119.114 118.700 -0.148 0.000 2.376 316 N HA 0.139 4.883 4.740 0.006 0.000 0.249 316 N C -0.731 174.670 175.510 -0.181 0.000 1.140 316 N CA -0.163 52.755 53.050 -0.221 0.000 0.870 316 N CB -0.067 38.227 38.487 -0.322 0.000 1.124 316 N HN 0.519 nan 8.380 nan 0.000 0.505 317 D N 0.656 120.965 120.400 -0.152 0.000 2.414 317 D HA 0.208 4.852 4.640 0.006 0.000 0.242 317 D C 0.162 176.385 176.300 -0.129 0.000 1.129 317 D CA 0.332 54.267 54.000 -0.108 0.000 0.885 317 D CB 0.728 41.451 40.800 -0.129 0.000 1.198 317 D HN 0.254 nan 8.370 nan 0.000 0.437 318 S N 1.772 117.428 115.700 -0.073 0.000 2.672 318 S HA 0.225 4.699 4.470 0.006 0.000 0.271 318 S C 0.312 174.883 174.600 -0.049 0.000 1.171 318 S CA -0.722 57.375 58.200 -0.173 0.000 0.817 318 S CB 0.095 63.218 63.200 -0.128 0.000 1.150 318 S HN 0.355 nan 8.310 nan 0.000 0.478 319 Y N 1.248 121.582 120.300 0.056 0.000 2.224 319 Y HA 0.075 4.629 4.550 0.006 0.000 0.289 319 Y C 1.939 177.916 175.900 0.127 0.000 1.146 319 Y CA 1.817 59.966 58.100 0.081 0.000 1.182 319 Y CB -0.739 37.759 38.460 0.064 0.000 0.983 319 Y HN 0.706 nan 8.280 nan 0.000 0.524 320 N N -1.243 117.628 118.700 0.285 0.000 2.159 320 N HA 0.499 5.243 4.740 0.006 0.000 0.217 320 N C -0.668 174.955 175.510 0.187 0.000 1.223 320 N CA 0.385 53.609 53.050 0.291 0.000 0.896 320 N CB 1.035 39.782 38.487 0.433 0.000 1.064 320 N HN 0.119 nan 8.380 nan 0.000 0.518 321 A N -0.829 122.056 122.820 0.107 0.000 2.594 321 A HA 0.531 4.855 4.320 0.006 0.000 0.296 321 A C -0.311 177.290 177.584 0.028 0.000 1.061 321 A CA -0.538 51.475 52.037 -0.040 0.000 0.689 321 A CB 0.904 19.701 19.000 -0.338 0.000 1.280 321 A HN -0.033 nan 8.150 nan 0.000 0.406 322 S N -0.182 115.505 115.700 -0.023 0.000 2.535 322 S HA 0.241 4.715 4.470 0.006 0.000 0.214 322 S C -0.288 174.396 174.600 0.141 0.000 0.980 322 S CA 0.349 58.575 58.200 0.043 0.000 0.907 322 S CB -0.537 62.626 63.200 -0.061 0.000 0.790 322 S HN 0.896 nan 8.310 nan 0.000 0.510 323 Y N 1.696 121.948 120.300 -0.079 0.000 3.689 323 Y HA -0.209 4.344 4.550 0.006 0.000 0.221 323 Y C 0.307 176.162 175.900 -0.075 0.000 1.247 323 Y CA 0.520 58.569 58.100 -0.084 0.000 1.671 323 Y CB -2.145 36.242 38.460 -0.122 0.000 1.521 323 Y HN 0.398 nan 8.280 nan 0.000 0.632 324 D N -2.194 118.212 120.400 0.010 0.000 2.623 324 D HA 0.115 4.759 4.640 0.006 0.000 0.252 324 D C 0.011 176.336 176.300 0.041 0.000 1.294 324 D CA -0.250 53.762 54.000 0.020 0.000 0.824 324 D CB -0.112 40.712 40.800 0.039 0.000 1.070 324 D HN 0.233 nan 8.370 nan 0.000 0.487 325 N N 1.122 119.833 118.700 0.019 0.000 2.444 325 N HA 0.273 5.017 4.740 0.006 0.000 0.255 325 N C 0.400 175.919 175.510 0.016 0.000 1.255 325 N CA -0.181 52.880 53.050 0.019 0.000 0.933 325 N CB 1.010 39.492 38.487 -0.009 0.000 1.143 325 N HN 0.243 nan 8.380 nan 0.000 0.453 326 A N 1.232 124.062 122.820 0.017 0.000 2.587 326 A HA -0.049 4.275 4.320 0.006 0.000 0.235 326 A C 0.773 178.331 177.584 -0.044 0.000 1.044 326 A CA 0.328 52.363 52.037 -0.003 0.000 0.754 326 A CB -0.216 18.788 19.000 0.006 0.000 0.968 326 A HN 0.807 nan 8.150 nan 0.000 0.509 327 K N -0.437 119.917 120.400 -0.077 0.000 3.349 327 K HA -0.214 4.110 4.320 0.006 0.000 0.310 327 K C 0.156 176.725 176.600 -0.051 0.000 1.267 327 K CA 1.581 57.790 56.287 -0.130 0.000 0.920 327 K CB -1.358 30.881 32.500 -0.435 0.000 1.240 327 K HN 0.933 nan 8.250 nan 0.000 0.453 328 E N 1.882 122.081 120.200 -0.002 0.000 2.316 328 E HA 0.114 4.468 4.350 0.006 0.000 0.275 328 E C -0.632 175.994 176.600 0.042 0.000 1.029 328 E CA -0.166 56.246 56.400 0.019 0.000 0.871 328 E CB 0.661 30.375 29.700 0.022 0.000 1.022 328 E HN 0.061 nan 8.360 nan 0.000 0.418 329 K N 2.165 122.590 120.400 0.041 0.000 2.156 329 K HA 0.491 4.815 4.320 0.006 0.000 0.254 329 K C -1.009 175.628 176.600 0.063 0.000 0.950 329 K CA -0.848 55.473 56.287 0.057 0.000 0.849 329 K CB 1.898 34.430 32.500 0.053 0.000 1.100 329 K HN 0.575 nan 8.250 nan 0.000 0.434 330 S N 0.623 116.365 115.700 0.070 0.000 2.547 330 S HA 0.606 5.079 4.470 0.006 0.000 0.270 330 S C -1.450 173.209 174.600 0.099 0.000 1.150 330 S CA -1.193 57.014 58.200 0.011 0.000 0.850 330 S CB 1.108 64.245 63.200 -0.106 0.000 1.118 330 S HN 0.778 nan 8.310 nan 0.000 0.461 331 W N 1.061 122.305 121.300 -0.093 0.000 2.902 331 W HA 0.803 5.467 4.660 0.006 0.000 0.346 331 W C -1.264 175.195 176.519 -0.099 0.000 1.139 331 W CA -0.854 56.458 57.345 -0.055 0.000 1.139 331 W CB 1.226 30.686 29.460 -0.000 0.000 1.439 331 W HN 1.043 nan 8.180 nan 0.000 0.558 332 Q N 1.601 121.509 119.800 0.181 0.000 2.345 332 Q HA 0.549 4.893 4.340 0.006 0.000 0.275 332 Q C -1.806 174.353 176.000 0.266 0.000 1.063 332 Q CA -0.643 55.170 55.803 0.016 0.000 0.819 332 Q CB 3.080 31.752 28.738 -0.111 0.000 1.356 332 Q HN 0.573 nan 8.270 nan 0.000 0.418 333 V N 0.519 120.586 119.914 0.256 0.000 2.628 333 V HA 0.865 4.989 4.120 0.006 0.000 0.306 333 V C -0.911 175.336 176.094 0.255 0.000 1.045 333 V CA -0.820 61.673 62.300 0.321 0.000 0.905 333 V CB 1.782 33.834 31.823 0.380 0.000 0.997 333 V HN 0.923 nan 8.190 nan 0.000 0.436 334 R N 2.190 122.885 120.500 0.325 0.000 2.584 334 R HA 0.480 4.824 4.340 0.006 0.000 0.276 334 R C -1.829 174.755 176.300 0.473 0.000 1.046 334 R CA -0.545 55.731 56.100 0.294 0.000 0.906 334 R CB 1.839 32.202 30.300 0.104 0.000 1.215 334 R HN 1.130 nan 8.270 nan 0.000 0.449 335 H N 2.831 122.048 119.070 0.244 0.000 2.689 335 H HA 0.339 4.899 4.556 0.006 0.000 0.346 335 H C -1.507 173.899 175.328 0.129 0.000 1.037 335 H CA -0.680 55.488 56.048 0.199 0.000 1.234 335 H CB 1.920 31.804 29.762 0.204 0.000 1.572 335 H HN 0.613 nan 8.280 nan 0.000 0.524 336 D N 3.039 123.257 120.400 -0.303 0.000 2.252 336 D HA 0.207 4.851 4.640 0.006 0.000 0.245 336 D C -1.332 174.641 176.300 -0.545 0.000 1.009 336 D CA -0.161 53.668 54.000 -0.285 0.000 0.870 336 D CB 1.735 42.510 40.800 -0.042 0.000 1.251 336 D HN 0.368 nan 8.370 nan 0.000 0.460 337 Y N 1.394 121.417 120.300 -0.463 0.000 2.373 337 Y HA 0.349 4.903 4.550 0.006 0.000 0.336 337 Y C -0.938 174.803 175.900 -0.265 0.000 0.979 337 Y CA -0.929 56.901 58.100 -0.451 0.000 1.080 337 Y CB 1.408 39.543 38.460 -0.542 0.000 1.190 337 Y HN 0.184 nan 8.280 nan 0.000 0.446 338 N N 5.480 123.641 118.700 -0.899 0.000 2.500 338 N HA 0.124 4.868 4.740 0.006 0.000 0.236 338 N C -0.061 175.076 175.510 -0.622 0.000 1.022 338 N CA 0.028 52.755 53.050 -0.538 0.000 0.935 338 N CB 0.053 38.309 38.487 -0.384 0.000 1.147 338 N HN 0.705 nan 8.380 nan 0.000 0.512 339 F N 1.825 121.666 119.950 -0.182 0.000 2.699 339 F HA 0.009 4.540 4.527 0.006 0.000 0.298 339 F C 2.216 178.006 175.800 -0.017 0.000 1.154 339 F CA 0.412 58.426 58.000 0.024 0.000 1.457 339 F CB -0.052 39.036 39.000 0.148 0.000 1.106 339 F HN 0.614 nan 8.300 nan 0.000 0.585 340 A N 0.590 123.452 122.820 0.070 0.000 1.958 340 A HA -0.287 4.037 4.320 0.006 0.000 0.221 340 A C 2.506 180.085 177.584 -0.008 0.000 1.178 340 A CA 2.003 54.054 52.037 0.022 0.000 0.642 340 A CB -1.242 17.738 19.000 -0.033 0.000 0.816 340 A HN 0.350 nan 8.150 nan 0.000 0.453 341 A N -0.655 122.111 122.820 -0.089 0.000 1.948 341 A HA -0.053 4.271 4.320 0.006 0.000 0.220 341 A C 1.864 179.454 177.584 0.010 0.000 1.177 341 A CA 1.596 53.581 52.037 -0.087 0.000 0.636 341 A CB -0.484 18.401 19.000 -0.192 0.000 0.815 341 A HN 0.525 nan 8.150 nan 0.000 0.449 342 L N -1.228 120.053 121.223 0.097 0.000 2.653 342 L HA 0.302 4.646 4.340 0.006 0.000 0.231 342 L C 1.256 178.203 176.870 0.129 0.000 1.153 342 L CA 0.364 55.288 54.840 0.139 0.000 0.933 342 L CB -0.141 42.065 42.059 0.245 0.000 1.175 342 L HN 0.568 nan 8.230 nan 0.000 0.473 343 G N 0.641 109.501 108.800 0.100 0.000 2.165 343 G HA2 -0.203 3.761 3.960 0.006 0.000 0.226 343 G HA3 -0.203 3.761 3.960 0.006 0.000 0.226 343 G C -0.081 174.877 174.900 0.098 0.000 1.035 343 G CA -0.015 45.133 45.100 0.080 0.000 0.744 343 G HN 0.132 nan 8.290 nan 0.000 0.501 344 V N -1.068 118.927 119.914 0.136 0.000 2.554 344 V HA 0.242 4.366 4.120 0.006 0.000 0.258 344 V C -0.686 175.507 176.094 0.165 0.000 0.919 344 V CA -0.622 61.769 62.300 0.150 0.000 0.910 344 V CB 1.349 33.254 31.823 0.137 0.000 1.100 344 V HN 0.069 nan 8.190 nan 0.000 0.491 345 P HA -0.201 nan 4.420 nan 0.000 0.218 345 P C 1.555 178.880 177.300 0.042 0.000 1.165 345 P CA 2.219 65.351 63.100 0.054 0.000 0.922 345 P CB 0.210 31.922 31.700 0.020 0.000 0.794 346 G N -1.871 106.937 108.800 0.013 0.000 3.383 346 G HA2 0.254 4.218 3.960 0.006 0.000 0.251 346 G HA3 0.254 4.218 3.960 0.006 0.000 0.251 346 G C -0.251 174.675 174.900 0.043 0.000 1.203 346 G CA -0.024 45.017 45.100 -0.098 0.000 0.852 346 G HN 0.169 nan 8.290 nan 0.000 0.531 347 L N 2.201 123.557 121.223 0.222 0.000 2.325 347 L HA 0.715 5.059 4.340 0.006 0.000 0.281 347 L C 0.013 177.074 176.870 0.318 0.000 1.004 347 L CA -0.443 54.578 54.840 0.302 0.000 0.823 347 L CB 1.756 43.931 42.059 0.192 0.000 1.236 347 L HN 0.071 nan 8.230 nan 0.000 0.415 348 T N 2.546 117.257 114.554 0.263 0.000 2.901 348 T HA 0.800 5.154 4.350 0.006 0.000 0.293 348 T C -1.195 173.651 174.700 0.245 0.000 1.084 348 T CA -0.805 61.444 62.100 0.248 0.000 1.008 348 T CB 1.716 70.642 68.868 0.098 0.000 1.170 348 T HN 0.665 nan 8.240 nan 0.000 0.509 349 L N 1.395 122.745 121.223 0.213 0.000 2.482 349 L HA 0.844 5.188 4.340 0.006 0.000 0.263 349 L C -1.511 175.400 176.870 0.069 0.000 0.957 349 L CA -0.752 54.199 54.840 0.186 0.000 0.836 349 L CB 2.205 44.466 42.059 0.336 0.000 1.324 349 L HN 1.010 nan 8.230 nan 0.000 0.406 350 M N 4.516 124.141 119.600 0.041 0.000 2.446 350 M HA 0.541 5.025 4.480 0.006 0.000 0.294 350 M C -2.171 174.138 176.300 0.016 0.000 1.158 350 M CA -0.237 55.068 55.300 0.008 0.000 0.899 350 M CB 2.273 34.874 32.600 0.002 0.000 1.687 350 M HN 0.770 nan 8.290 nan 0.000 0.455 351 N N 4.294 123.016 118.700 0.037 0.000 2.500 351 N HA 0.473 5.217 4.740 0.006 0.000 0.291 351 N C -1.511 174.045 175.510 0.077 0.000 1.092 351 N CA -0.405 52.683 53.050 0.064 0.000 0.890 351 N CB 2.356 40.914 38.487 0.119 0.000 1.466 351 N HN 0.738 nan 8.380 nan 0.000 0.507 352 R N 0.907 121.428 120.500 0.036 0.000 2.795 352 R HA 0.552 4.895 4.340 0.006 0.000 0.275 352 R C -1.708 174.639 176.300 0.079 0.000 0.981 352 R CA -0.885 55.235 56.100 0.034 0.000 0.917 352 R CB 1.945 32.191 30.300 -0.089 0.000 1.202 352 R HN 0.388 nan 8.270 nan 0.000 0.469 353 Y N 2.327 122.584 120.300 -0.073 0.000 2.386 353 Y HA 0.570 5.124 4.550 0.006 0.000 0.334 353 Y C -1.490 174.256 175.900 -0.256 0.000 1.002 353 Y CA -0.983 57.047 58.100 -0.116 0.000 1.068 353 Y CB 1.574 39.994 38.460 -0.067 0.000 1.203 353 Y HN 0.615 nan 8.280 nan 0.000 0.443 354 I N 4.639 124.697 120.570 -0.854 0.000 2.545 354 I HA 0.430 4.604 4.170 0.006 0.000 0.292 354 I C -0.684 174.840 176.117 -0.988 0.000 1.040 354 I CA -0.922 59.838 61.300 -0.900 0.000 1.068 354 I CB 2.180 39.597 38.000 -0.972 0.000 1.251 354 I HN 0.513 nan 8.210 nan 0.000 0.424 355 S N 3.467 118.549 115.700 -1.029 0.000 2.596 355 S HA 0.764 5.238 4.470 0.006 0.000 0.318 355 S C -0.342 173.944 174.600 -0.523 0.000 1.097 355 S CA -0.478 57.230 58.200 -0.819 0.000 1.080 355 S CB 1.237 63.836 63.200 -1.001 0.000 0.991 355 S HN 0.840 nan 8.310 nan 0.000 0.471 356 G N 2.316 110.909 108.800 -0.346 0.000 2.420 356 G HA2 0.690 4.654 3.960 0.006 0.000 0.331 356 G HA3 0.690 4.654 3.960 0.006 0.000 0.331 356 G C -0.645 174.108 174.900 -0.244 0.000 1.168 356 G CA -0.553 44.466 45.100 -0.135 0.000 0.936 356 G HN 0.964 nan 8.290 nan 0.000 0.479 357 S N -0.361 115.277 115.700 -0.102 0.000 2.685 357 S HA 0.587 5.061 4.470 0.006 0.000 0.282 357 S C 0.085 174.668 174.600 -0.028 0.000 1.159 357 S CA -0.559 57.591 58.200 -0.084 0.000 0.833 357 S CB 1.649 64.831 63.200 -0.031 0.000 1.151 357 S HN 1.055 nan 8.310 nan 0.000 0.485 358 N N -0.996 117.697 118.700 -0.011 0.000 2.776 358 N HA -0.143 4.601 4.740 0.006 0.000 0.250 358 N C -0.635 174.933 175.510 0.097 0.000 1.112 358 N CA 0.776 53.859 53.050 0.055 0.000 0.733 358 N CB -1.476 37.042 38.487 0.053 0.000 1.097 358 N HN 0.682 nan 8.380 nan 0.000 0.558 359 V N 1.812 121.686 119.914 -0.067 0.000 2.485 359 V HA 0.066 4.190 4.120 0.006 0.000 0.287 359 V C 0.743 176.741 176.094 -0.161 0.000 1.022 359 V CA 0.229 62.431 62.300 -0.164 0.000 1.067 359 V CB 0.425 31.990 31.823 -0.431 0.000 0.967 359 V HN 0.228 nan 8.190 nan 0.000 0.479 360 H N 3.010 121.953 119.070 -0.212 0.000 2.472 360 H HA 0.599 5.159 4.556 0.006 0.000 0.338 360 H C -0.201 175.041 175.328 -0.143 0.000 1.133 360 H CA -0.477 55.472 56.048 -0.163 0.000 1.216 360 H CB 2.252 31.962 29.762 -0.086 0.000 1.497 360 H HN 0.636 nan 8.280 nan 0.000 0.500 361 T N 0.180 114.699 114.554 -0.059 0.000 2.787 361 T HA 0.275 4.629 4.350 0.006 0.000 0.297 361 T C 1.163 175.855 174.700 -0.013 0.000 1.221 361 T CA 0.103 62.186 62.100 -0.030 0.000 1.006 361 T CB 1.556 70.388 68.868 -0.060 0.000 1.328 361 T HN 0.679 nan 8.240 nan 0.000 0.509 362 A N 0.473 123.299 122.820 0.010 0.000 1.940 362 A HA -0.162 4.161 4.320 0.006 0.000 0.221 362 A C 2.011 179.593 177.584 -0.003 0.000 1.190 362 A CA 3.067 55.111 52.037 0.013 0.000 0.647 362 A CB -1.322 17.692 19.000 0.024 0.000 0.821 362 A HN 0.896 nan 8.150 nan 0.000 0.457 363 T N -4.249 110.300 114.554 -0.009 0.000 3.023 363 T HA 0.403 4.757 4.350 0.006 0.000 0.249 363 T C 0.424 175.096 174.700 -0.046 0.000 1.050 363 T CA 0.389 62.482 62.100 -0.012 0.000 1.088 363 T CB 0.069 68.947 68.868 0.017 0.000 0.946 363 T HN 0.046 nan 8.240 nan 0.000 0.480 364 V N 2.603 122.459 119.914 -0.097 0.000 2.581 364 V HA 0.630 4.754 4.120 0.006 0.000 0.303 364 V C 0.381 176.278 176.094 -0.328 0.000 1.041 364 V CA -0.409 61.780 62.300 -0.184 0.000 0.907 364 V CB 1.865 33.530 31.823 -0.263 0.000 0.994 364 V HN 0.526 nan 8.190 nan 0.000 0.442 365 S N 0.783 116.244 115.700 -0.398 0.000 2.941 365 S HA 0.228 4.702 4.470 0.006 0.000 0.251 365 S C 0.046 174.276 174.600 -0.617 0.000 1.029 365 S CA 0.124 57.858 58.200 -0.776 0.000 1.062 365 S CB 0.018 62.908 63.200 -0.516 0.000 0.977 365 S HN 0.907 nan 8.310 nan 0.000 0.552 366 D N -0.791 119.390 120.400 -0.365 0.000 2.672 366 D HA 0.137 4.781 4.640 0.006 0.000 0.321 366 D C 0.574 176.798 176.300 -0.127 0.000 1.496 366 D CA -0.122 53.780 54.000 -0.163 0.000 0.901 366 D CB -0.612 40.139 40.800 -0.081 0.000 1.441 366 D HN 0.332 nan 8.370 nan 0.000 0.423 367 G N 0.588 109.223 108.800 -0.275 0.000 2.527 367 G HA2 0.440 4.404 3.960 0.006 0.000 0.248 367 G HA3 0.440 4.404 3.960 0.006 0.000 0.248 367 G C -0.220 174.635 174.900 -0.075 0.000 1.231 367 G CA -0.361 44.607 45.100 -0.220 0.000 0.838 367 G HN 0.056 nan 8.290 nan 0.000 0.570 368 K N 0.981 121.425 120.400 0.074 0.000 2.259 368 K HA 0.401 4.725 4.320 0.006 0.000 0.252 368 K C -0.686 175.666 176.600 -0.412 0.000 0.936 368 K CA -0.507 55.599 56.287 -0.302 0.000 0.810 368 K CB 2.694 34.844 32.500 -0.582 0.000 1.143 368 K HN 0.559 nan 8.250 nan 0.000 0.427 369 E N 1.389 121.236 120.200 -0.587 0.000 2.266 369 E HA 0.405 4.758 4.350 0.006 0.000 0.268 369 E C -1.324 174.964 176.600 -0.521 0.000 0.879 369 E CA -0.758 55.420 56.400 -0.370 0.000 0.762 369 E CB 1.773 31.343 29.700 -0.217 0.000 1.199 369 E HN 0.368 nan 8.360 nan 0.000 0.422 370 W N 1.606 122.865 121.300 -0.068 0.000 2.830 370 W HA 0.471 5.135 4.660 0.006 0.000 0.335 370 W C -0.348 176.066 176.519 -0.176 0.000 1.043 370 W CA -0.959 56.292 57.345 -0.156 0.000 1.239 370 W CB 2.012 31.400 29.460 -0.120 0.000 1.378 370 W HN 0.647 nan 8.180 nan 0.000 0.456 371 G N 2.833 111.613 108.800 -0.033 0.000 2.416 371 G HA2 0.641 4.604 3.960 0.006 0.000 0.329 371 G HA3 0.641 4.604 3.960 0.006 0.000 0.329 371 G C -1.331 173.490 174.900 -0.133 0.000 1.173 371 G CA -0.533 44.543 45.100 -0.040 0.000 0.929 371 G HN 0.195 nan 8.290 nan 0.000 0.475 372 R N 1.180 121.673 120.500 -0.011 0.000 2.514 372 R HA 0.444 4.788 4.340 0.006 0.000 0.296 372 R C -1.166 175.157 176.300 0.038 0.000 1.012 372 R CA -0.693 55.451 56.100 0.074 0.000 0.897 372 R CB 1.197 31.589 30.300 0.154 0.000 1.184 372 R HN 0.699 nan 8.270 nan 0.000 0.440 373 E N 1.747 121.963 120.200 0.028 0.000 2.321 373 E HA 0.434 4.788 4.350 0.006 0.000 0.278 373 E C -1.240 175.366 176.600 0.010 0.000 0.902 373 E CA -0.692 55.726 56.400 0.031 0.000 0.758 373 E CB 2.452 32.157 29.700 0.009 0.000 1.213 373 E HN 0.437 nan 8.360 nan 0.000 0.426 374 S N 1.379 117.067 115.700 -0.020 0.000 2.548 374 S HA 0.411 4.885 4.470 0.006 0.000 0.286 374 S C -1.205 173.314 174.600 -0.133 0.000 1.098 374 S CA -0.695 57.445 58.200 -0.099 0.000 0.930 374 S CB 2.003 65.072 63.200 -0.218 0.000 1.070 374 S HN 0.519 nan 8.310 nan 0.000 0.480 375 E N 1.974 122.122 120.200 -0.086 0.000 2.256 375 E HA 0.551 4.905 4.350 0.006 0.000 0.268 375 E C -1.733 174.840 176.600 -0.045 0.000 0.877 375 E CA -0.610 55.733 56.400 -0.093 0.000 0.757 375 E CB 1.436 31.166 29.700 0.051 0.000 1.183 375 E HN 0.378 nan 8.360 nan 0.000 0.418 376 V N 2.594 122.499 119.914 -0.015 0.000 2.384 376 V HA 0.751 4.875 4.120 0.006 0.000 0.287 376 V C -0.268 175.923 176.094 0.161 0.000 1.020 376 V CA -0.548 61.838 62.300 0.143 0.000 0.850 376 V CB 1.086 33.097 31.823 0.315 0.000 0.987 376 V HN 0.728 nan 8.190 nan 0.000 0.436 377 A N 4.480 127.389 122.820 0.148 0.000 2.393 377 A HA 0.841 5.164 4.320 0.006 0.000 0.306 377 A C -1.780 175.926 177.584 0.202 0.000 1.050 377 A CA -0.558 51.562 52.037 0.139 0.000 0.724 377 A CB 1.572 20.624 19.000 0.086 0.000 1.248 377 A HN 0.815 nan 8.150 nan 0.000 0.424 378 Y N 1.180 121.497 120.300 0.029 0.000 2.373 378 Y HA 0.589 5.143 4.550 0.006 0.000 0.336 378 Y C -0.465 175.445 175.900 0.016 0.000 0.979 378 Y CA -0.534 57.575 58.100 0.015 0.000 1.080 378 Y CB 2.212 40.673 38.460 0.001 0.000 1.190 378 Y HN 0.572 nan 8.280 nan 0.000 0.446 379 T N 5.920 120.177 114.554 -0.495 0.000 2.821 379 T HA 0.338 4.692 4.350 0.006 0.000 0.307 379 T C -0.569 173.724 174.700 -0.677 0.000 1.034 379 T CA -0.588 61.255 62.100 -0.428 0.000 0.953 379 T CB 0.536 69.270 68.868 -0.224 0.000 0.968 379 T HN 0.456 nan 8.240 nan 0.000 0.462 380 V N 4.584 124.201 119.914 -0.495 0.000 2.644 380 V HA -0.023 4.101 4.120 0.006 0.000 0.305 380 V C 1.296 177.281 176.094 -0.181 0.000 1.053 380 V CA 0.457 62.574 62.300 -0.305 0.000 1.186 380 V CB 0.526 32.326 31.823 -0.039 0.000 0.895 380 V HN 0.850 nan 8.190 nan 0.000 0.490 381 Q N 2.433 122.154 119.800 -0.131 0.000 2.373 381 Q HA 0.150 4.494 4.340 0.006 0.000 0.210 381 Q C 0.623 176.608 176.000 -0.026 0.000 0.913 381 Q CA 0.607 56.363 55.803 -0.078 0.000 0.911 381 Q CB 0.942 29.643 28.738 -0.061 0.000 1.040 381 Q HN 0.928 nan 8.270 nan 0.000 0.521 382 S N -1.690 114.009 115.700 -0.001 0.000 2.537 382 S HA 0.786 5.259 4.470 0.006 0.000 0.270 382 S C 0.075 174.690 174.600 0.025 0.000 1.142 382 S CA -0.174 58.033 58.200 0.013 0.000 0.870 382 S CB 2.555 65.763 63.200 0.015 0.000 1.112 382 S HN 0.403 nan 8.310 nan 0.000 0.466 383 G N 0.735 109.551 108.800 0.026 0.000 2.378 383 G HA2 0.354 4.318 3.960 0.006 0.000 0.198 383 G HA3 0.354 4.318 3.960 0.006 0.000 0.198 383 G C 0.616 175.537 174.900 0.036 0.000 1.223 383 G CA 0.284 45.401 45.100 0.028 0.000 1.088 383 G HN 1.638 nan 8.290 nan 0.000 0.530 384 T N -0.379 114.193 114.554 0.031 0.000 2.894 384 T HA 0.500 4.854 4.350 0.006 0.000 0.258 384 T C 2.021 176.749 174.700 0.047 0.000 1.043 384 T CA 1.618 63.736 62.100 0.031 0.000 1.141 384 T CB -0.216 68.655 68.868 0.005 0.000 0.873 384 T HN 0.716 nan 8.240 nan 0.000 0.449 385 L N 1.802 123.046 121.223 0.034 0.000 2.922 385 L HA 0.181 4.525 4.340 0.006 0.000 0.244 385 L C 0.757 177.712 176.870 0.141 0.000 1.324 385 L CA -0.264 54.611 54.840 0.058 0.000 1.172 385 L CB -0.235 41.833 42.059 0.014 0.000 1.545 385 L HN 0.283 nan 8.230 nan 0.000 0.438 386 K N 1.217 121.710 120.400 0.156 0.000 2.276 386 K HA 0.086 4.409 4.320 0.006 0.000 0.283 386 K C 0.399 177.060 176.600 0.102 0.000 1.044 386 K CA -0.141 56.203 56.287 0.095 0.000 0.944 386 K CB 0.521 33.052 32.500 0.050 0.000 1.012 386 K HN 0.211 nan 8.250 nan 0.000 0.472 387 N N 1.073 119.779 118.700 0.009 0.000 2.980 387 N HA -0.215 4.529 4.740 0.006 0.000 0.213 387 N C -0.355 175.147 175.510 -0.012 0.000 0.892 387 N CA 0.578 53.589 53.050 -0.064 0.000 1.025 387 N CB -1.168 37.212 38.487 -0.178 0.000 1.030 387 N HN 0.500 nan 8.380 nan 0.000 0.585 388 L N 2.627 123.951 121.223 0.169 0.000 2.628 388 L HA 0.115 4.459 4.340 0.006 0.000 0.274 388 L C 0.427 177.336 176.870 0.064 0.000 1.209 388 L CA 0.751 55.719 54.840 0.214 0.000 0.930 388 L CB -0.165 42.014 42.059 0.200 0.000 1.183 388 L HN 0.180 nan 8.230 nan 0.000 0.492 389 N N 3.758 122.489 118.700 0.052 0.000 2.372 389 N HA 0.650 5.393 4.740 0.006 0.000 0.291 389 N C -1.678 173.855 175.510 0.038 0.000 1.024 389 N CA -0.478 52.582 53.050 0.015 0.000 0.873 389 N CB 0.984 39.464 38.487 -0.013 0.000 1.206 389 N HN 0.464 nan 8.380 nan 0.000 0.486 390 L N 2.648 123.907 121.223 0.059 0.000 2.343 390 L HA 0.495 4.839 4.340 0.006 0.000 0.278 390 L C -0.347 176.566 176.870 0.072 0.000 0.996 390 L CA -0.382 54.500 54.840 0.070 0.000 0.831 390 L CB 1.630 43.756 42.059 0.110 0.000 1.232 390 L HN 0.404 nan 8.230 nan 0.000 0.413 391 K N 2.095 122.513 120.400 0.031 0.000 2.221 391 K HA 0.511 4.835 4.320 0.006 0.000 0.258 391 K C -1.613 175.048 176.600 0.101 0.000 0.944 391 K CA -0.629 55.678 56.287 0.033 0.000 0.823 391 K CB 2.192 34.654 32.500 -0.064 0.000 1.113 391 K HN 0.489 nan 8.250 nan 0.000 0.431 392 W N 4.715 125.971 121.300 -0.073 0.000 2.475 392 W HA 0.382 5.046 4.660 0.007 0.000 0.320 392 W C -1.127 175.336 176.519 -0.093 0.000 1.022 392 W CA -0.854 56.439 57.345 -0.086 0.000 1.240 392 W CB 0.856 30.285 29.460 -0.052 0.000 1.328 392 W HN 0.440 nan 8.180 nan 0.000 0.439 393 R N 4.598 124.914 120.500 -0.306 0.000 2.445 393 R HA 0.381 4.725 4.340 0.006 0.000 0.308 393 R C -1.080 174.917 176.300 -0.505 0.000 0.961 393 R CA -0.903 54.898 56.100 -0.499 0.000 0.862 393 R CB 1.718 31.678 30.300 -0.565 0.000 1.144 393 R HN 0.519 nan 8.270 nan 0.000 0.447 394 N N 0.618 119.012 118.700 -0.509 0.000 2.410 394 N HA 0.292 5.036 4.740 0.006 0.000 0.287 394 N C -1.589 173.843 175.510 -0.130 0.000 1.044 394 N CA -0.280 52.592 53.050 -0.297 0.000 0.881 394 N CB 1.656 39.913 38.487 -0.382 0.000 1.405 394 N HN 0.387 nan 8.380 nan 0.000 0.490 395 S N 1.122 116.803 115.700 -0.030 0.000 2.599 395 S HA 0.662 5.136 4.470 0.006 0.000 0.294 395 S C -1.076 173.544 174.600 0.032 0.000 1.094 395 S CA -0.581 57.647 58.200 0.048 0.000 0.931 395 S CB 1.892 65.181 63.200 0.148 0.000 1.093 395 S HN 0.530 nan 8.310 nan 0.000 0.488 396 T N 2.170 116.717 114.554 -0.011 0.000 2.886 396 T HA 0.579 4.933 4.350 0.006 0.000 0.292 396 T C -1.070 173.500 174.700 -0.217 0.000 1.012 396 T CA -0.419 61.626 62.100 -0.092 0.000 0.982 396 T CB 1.333 70.173 68.868 -0.047 0.000 1.018 396 T HN 0.483 nan 8.240 nan 0.000 0.451 397 M N 3.589 122.870 119.600 -0.531 0.000 2.321 397 M HA 0.611 5.095 4.480 0.006 0.000 0.315 397 M C -1.254 174.822 176.300 -0.373 0.000 1.052 397 M CA -0.419 54.552 55.300 -0.549 0.000 0.936 397 M CB 1.088 33.088 32.600 -0.999 0.000 1.639 397 M HN 0.267 nan 8.290 nan 0.000 0.433 398 R N 4.173 124.604 120.500 -0.115 0.000 2.621 398 R HA 0.703 5.047 4.340 0.006 0.000 0.292 398 R C -1.071 175.336 176.300 0.178 0.000 0.969 398 R CA -0.645 55.460 56.100 0.007 0.000 0.887 398 R CB 2.202 32.510 30.300 0.015 0.000 1.180 398 R HN 0.814 nan 8.270 nan 0.000 0.450 399 R N 0.365 120.918 120.500 0.089 0.000 2.808 399 R HA 0.249 4.593 4.340 0.006 0.000 0.272 399 R C -0.163 176.201 176.300 0.107 0.000 0.995 399 R CA -0.700 55.396 56.100 -0.008 0.000 0.917 399 R CB 1.645 31.656 30.300 -0.482 0.000 1.217 399 R HN 0.594 nan 8.270 nan 0.000 0.471 400 D N 0.394 120.898 120.400 0.173 0.000 2.469 400 D HA 0.020 4.663 4.640 0.006 0.000 0.215 400 D C 0.457 176.884 176.300 0.212 0.000 1.154 400 D CA -0.078 54.074 54.000 0.254 0.000 0.832 400 D CB 0.099 41.160 40.800 0.434 0.000 1.008 400 D HN 0.505 nan 8.370 nan 0.000 0.506 401 F N -0.574 119.418 119.950 0.071 0.000 2.838 401 F HA 0.506 5.037 4.527 0.007 0.000 0.329 401 F C -0.256 175.561 175.800 0.029 0.000 1.116 401 F CA -0.460 57.560 58.000 0.034 0.000 1.155 401 F CB 0.128 39.130 39.000 0.003 0.000 1.106 401 F HN 0.002 nan 8.300 nan 0.000 0.538 402 S N -1.067 114.479 115.700 -0.256 0.000 2.611 402 S HA 0.300 4.774 4.470 0.006 0.000 0.268 402 S C -0.401 174.129 174.600 -0.118 0.000 1.156 402 S CA -0.745 57.358 58.200 -0.162 0.000 0.817 402 S CB 0.942 64.000 63.200 -0.237 0.000 1.122 402 S HN 0.164 nan 8.310 nan 0.000 0.466 403 N N 0.565 119.235 118.700 -0.050 0.000 2.381 403 N HA -0.047 4.696 4.740 0.006 0.000 0.182 403 N C 0.274 175.811 175.510 0.046 0.000 1.025 403 N CA 0.561 53.604 53.050 -0.011 0.000 0.888 403 N CB -0.192 38.280 38.487 -0.025 0.000 0.965 403 N HN 0.543 nan 8.380 nan 0.000 0.438 404 N N 2.049 120.773 118.700 0.040 0.000 2.744 404 N HA 0.005 4.749 4.740 0.006 0.000 0.290 404 N C -1.356 174.285 175.510 0.219 0.000 1.206 404 N CA 0.557 53.736 53.050 0.213 0.000 1.119 404 N CB -0.271 38.317 38.487 0.167 0.000 1.449 404 N HN 0.208 nan 8.380 nan 0.000 0.514 405 E N 1.805 122.184 120.200 0.299 0.000 2.272 405 E HA 0.464 4.818 4.350 0.006 0.000 0.269 405 E C -1.102 175.621 176.600 0.205 0.000 0.877 405 E CA -0.756 55.684 56.400 0.066 0.000 0.755 405 E CB 1.445 31.161 29.700 0.027 0.000 1.192 405 E HN 0.409 nan 8.360 nan 0.000 0.422 406 F N -0.872 119.072 119.950 -0.010 0.000 2.744 406 F HA 0.483 5.013 4.527 0.006 0.000 0.311 406 F C -1.530 174.212 175.800 -0.098 0.000 1.144 406 F CA -1.222 56.704 58.000 -0.124 0.000 0.938 406 F CB 1.078 39.853 39.000 -0.376 0.000 1.292 406 F HN 0.076 nan 8.300 nan 0.000 0.444 407 D N 1.206 121.687 120.400 0.135 0.000 2.256 407 D HA 0.446 5.090 4.640 0.006 0.000 0.246 407 D C -1.340 175.014 176.300 0.091 0.000 1.042 407 D CA -0.160 53.890 54.000 0.084 0.000 0.841 407 D CB 2.257 43.080 40.800 0.038 0.000 1.223 407 D HN 0.771 nan 8.370 nan 0.000 0.470 408 E N 1.807 122.048 120.200 0.067 0.000 2.308 408 E HA 0.329 4.682 4.350 0.006 0.000 0.275 408 E C -1.336 175.208 176.600 -0.092 0.000 0.890 408 E CA -0.771 55.599 56.400 -0.049 0.000 0.754 408 E CB 1.252 30.945 29.700 -0.012 0.000 1.207 408 E HN 0.239 nan 8.360 nan 0.000 0.426 409 N N 3.249 121.860 118.700 -0.149 0.000 2.314 409 N HA 0.414 5.158 4.740 0.006 0.000 0.294 409 N C -1.149 174.219 175.510 -0.237 0.000 1.029 409 N CA -0.587 52.424 53.050 -0.065 0.000 0.845 409 N CB 1.887 40.461 38.487 0.144 0.000 1.321 409 N HN 0.379 nan 8.380 nan 0.000 0.481 410 R N 0.919 121.311 120.500 -0.179 0.000 2.562 410 R HA 0.530 4.874 4.340 0.006 0.000 0.298 410 R C -0.915 175.416 176.300 0.051 0.000 0.961 410 R CA -0.915 55.100 56.100 -0.141 0.000 0.881 410 R CB 1.808 31.971 30.300 -0.229 0.000 1.159 410 R HN 0.280 nan 8.270 nan 0.000 0.450 411 L N 4.182 125.457 121.223 0.085 0.000 2.343 411 L HA 0.490 4.834 4.340 0.006 0.000 0.278 411 L C -1.458 175.367 176.870 -0.075 0.000 0.996 411 L CA -0.661 54.211 54.840 0.055 0.000 0.831 411 L CB 1.465 43.568 42.059 0.074 0.000 1.232 411 L HN 0.522 nan 8.230 nan 0.000 0.413 412 I N 6.542 126.986 120.570 -0.211 0.000 2.355 412 I HA 0.417 4.591 4.170 0.006 0.000 0.288 412 I C -0.332 175.719 176.117 -0.109 0.000 0.999 412 I CA 0.006 61.113 61.300 -0.320 0.000 1.163 412 I CB 1.324 38.993 38.000 -0.551 0.000 1.316 412 I HN 0.410 nan 8.210 nan 0.000 0.454 413 I N 6.184 126.740 120.570 -0.025 0.000 2.355 413 I HA 0.448 4.622 4.170 0.006 0.000 0.288 413 I C -0.348 175.785 176.117 0.026 0.000 0.999 413 I CA -0.097 61.217 61.300 0.022 0.000 1.163 413 I CB 1.139 39.174 38.000 0.059 0.000 1.316 413 I HN 0.627 nan 8.210 nan 0.000 0.454 414 S N 5.448 121.167 115.700 0.032 0.000 2.549 414 S HA 0.592 5.066 4.470 0.006 0.000 0.280 414 S C -1.198 173.466 174.600 0.107 0.000 1.109 414 S CA -0.834 57.394 58.200 0.045 0.000 0.905 414 S CB 2.019 65.222 63.200 0.004 0.000 1.081 414 S HN 0.495 nan 8.310 nan 0.000 0.477 415 Y N 2.885 123.172 120.300 -0.021 0.000 2.329 415 Y HA 0.539 5.093 4.550 0.006 0.000 0.328 415 Y C -2.913 172.984 175.900 -0.006 0.000 0.992 415 Y CA -2.176 55.917 58.100 -0.013 0.000 1.151 415 Y CB 2.384 40.841 38.460 -0.005 0.000 1.150 415 Y HN 0.523 nan 8.280 nan 0.000 0.450 416 P HA 0.111 nan 4.420 nan 0.000 0.274 416 P C -0.874 176.105 177.300 -0.535 0.000 1.470 416 P CA -0.228 62.635 63.100 -0.395 0.000 1.001 416 P CB 1.002 32.529 31.700 -0.288 0.000 1.332 417 L N 3.538 124.641 121.223 -0.201 0.000 2.342 417 L HA 0.243 4.587 4.340 0.006 0.000 0.285 417 L C 0.411 177.276 176.870 -0.007 0.000 1.095 417 L CA -0.088 54.760 54.840 0.013 0.000 0.843 417 L CB 0.043 42.232 42.059 0.216 0.000 1.201 417 L HN 0.203 nan 8.230 nan 0.000 0.445 418 S N 5.591 121.276 115.700 -0.025 0.000 2.488 418 S HA 0.410 4.884 4.470 0.006 0.000 0.278 418 S C 0.113 174.715 174.600 0.003 0.000 1.259 418 S CA -0.465 57.720 58.200 -0.025 0.000 1.061 418 S CB -0.149 63.032 63.200 -0.032 0.000 0.910 418 S HN 0.621 nan 8.310 nan 0.000 0.491 419 L N 0.000 121.221 121.223 -0.004 0.000 2.949 419 L HA 0.000 4.344 4.340 0.006 0.000 0.249 419 L CA 0.000 54.841 54.840 0.002 0.000 0.813 419 L CB 0.000 42.060 42.059 0.002 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502