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 1vqv_1_B DATA FIRST_RESID 2 DATA SEQUENCE RLKELGEFGL IDLIKKTLES KVIXDDTAPV EXXXXKLLLT TDVLNEGVHF DATA SEQUENCE LRSYIPEAVG WKAISVNVSD VIANGGLPKW ALISLNLPED LEVSYVERFY DATA SEQUENCE IGVKRACEFY KCEVVGGNIS KSEKIGISVF LVGETERFVG RDGARLGDSV DATA SEQUENCE FVSGTLGDSR AGLELLLXEK EEYEPFELAL IQRHLRPTAR IDYVKHIQKY DATA SEQUENCE ANASXDISDG LVADANHLAQ RSGVKIEILS EKLPLSNELK XYCEKYGKNP DATA SEQUENCE IEYALFGGED YQLLFTHPKE RWNPFLDXTE IGRVEEGEGV FVDGKKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 1.581 122.806 121.223 0.003 0.000 2.051 3 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 3 L C 2.293 179.166 176.870 0.005 0.000 1.076 3 L CA 2.422 57.266 54.840 0.005 0.000 0.758 3 L CB -0.448 41.615 42.059 0.006 0.000 0.890 3 L HN 0.639 nan 8.230 nan 0.000 0.433 4 K N 0.502 120.904 120.400 0.003 0.000 2.097 4 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 4 K C 1.555 178.156 176.600 0.002 0.000 1.049 4 K CA 1.709 57.997 56.287 0.001 0.000 0.933 4 K CB -0.394 32.105 32.500 -0.002 0.000 0.717 4 K HN 0.375 nan 8.250 nan 0.000 0.442 5 E N 0.468 120.669 120.200 0.001 0.000 2.478 5 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 5 E C 1.527 178.129 176.600 0.003 0.000 1.046 5 E CA 0.120 56.521 56.400 0.001 0.000 0.870 5 E CB 0.065 29.766 29.700 0.001 0.000 0.818 5 E HN 0.152 nan 8.360 nan 0.000 0.527 6 L N -0.275 120.951 121.223 0.005 0.000 2.307 6 L HA 0.179 4.519 4.340 -0.000 0.000 0.211 6 L C 0.963 177.838 176.870 0.008 0.000 1.099 6 L CA 1.530 56.374 54.840 0.007 0.000 0.816 6 L CB -0.271 41.792 42.059 0.008 0.000 0.952 6 L HN 0.150 nan 8.230 nan 0.000 0.455 7 G N -2.026 106.779 108.800 0.008 0.000 2.757 7 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.638 7 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.638 7 G C 0.435 175.345 174.900 0.016 0.000 1.344 7 G CA 0.507 45.613 45.100 0.011 0.000 0.855 7 G HN 0.468 nan 8.290 nan 0.000 0.537 8 E N -1.053 119.159 120.200 0.020 0.000 1.993 8 E HA 0.269 4.619 4.350 -0.000 0.000 0.198 8 E C 3.609 180.228 176.600 0.032 0.000 0.999 8 E CA 3.914 60.331 56.400 0.029 0.000 0.850 8 E CB -1.214 28.507 29.700 0.035 0.000 0.796 8 E HN 2.318 nan 8.360 nan 0.000 0.482 9 F N 1.421 121.391 119.950 0.032 0.000 2.085 9 F HA 0.006 4.532 4.527 -0.000 0.000 0.299 9 F C 2.976 178.791 175.800 0.025 0.000 1.096 9 F CA 2.803 60.822 58.000 0.031 0.000 1.227 9 F CB -1.763 37.250 39.000 0.022 0.000 0.983 9 F HN 0.532 nan 8.300 nan 0.000 0.482 10 G N -0.270 108.541 108.800 0.019 0.000 2.556 10 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 10 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 10 G C 1.782 176.693 174.900 0.017 0.000 1.156 10 G CA 1.385 46.495 45.100 0.016 0.000 0.766 10 G HN 0.656 nan 8.290 nan 0.000 0.583 11 L N 1.285 122.520 121.223 0.020 0.000 2.017 11 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 11 L C 2.802 179.686 176.870 0.023 0.000 1.073 11 L CA 1.457 56.309 54.840 0.020 0.000 0.745 11 L CB -0.494 41.578 42.059 0.021 0.000 0.894 11 L HN 0.433 nan 8.230 nan 0.000 0.432 12 I N -1.636 118.951 120.570 0.028 0.000 2.394 12 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 12 I C 1.706 177.839 176.117 0.028 0.000 1.136 12 I CA 1.114 62.433 61.300 0.032 0.000 1.425 12 I CB -0.815 37.210 38.000 0.041 0.000 1.079 12 I HN 0.160 nan 8.210 nan 0.000 0.425 13 D N 1.143 121.558 120.400 0.025 0.000 2.263 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 13 D C 1.997 178.307 176.300 0.017 0.000 0.971 13 D CA 0.974 54.986 54.000 0.021 0.000 0.867 13 D CB 0.041 40.852 40.800 0.017 0.000 0.929 13 D HN 0.165 nan 8.370 nan 0.000 0.492 14 L N -0.031 121.202 121.223 0.016 0.000 2.127 14 L HA 0.078 4.418 4.340 -0.000 0.000 0.203 14 L C 1.984 178.862 176.870 0.013 0.000 1.080 14 L CA 0.890 55.737 54.840 0.013 0.000 0.768 14 L CB -0.288 41.779 42.059 0.012 0.000 0.924 14 L HN 0.092 nan 8.230 nan 0.000 0.444 15 I N -0.730 119.849 120.570 0.016 0.000 2.113 15 I HA -0.337 3.833 4.170 -0.000 0.000 0.238 15 I C 2.374 178.500 176.117 0.015 0.000 1.070 15 I CA 1.266 62.575 61.300 0.015 0.000 1.332 15 I CB -0.461 37.550 38.000 0.018 0.000 1.044 15 I HN 0.201 nan 8.210 nan 0.000 0.402 16 K N 0.855 121.266 120.400 0.019 0.000 2.034 16 K HA -0.296 4.024 4.320 -0.000 0.000 0.214 16 K C 2.137 178.746 176.600 0.015 0.000 1.051 16 K CA 1.931 58.229 56.287 0.019 0.000 0.931 16 K CB -0.311 32.202 32.500 0.023 0.000 0.715 16 K HN 0.064 nan 8.250 nan 0.000 0.446 17 K N 1.070 121.478 120.400 0.014 0.000 1.987 17 K HA -0.159 4.161 4.320 -0.000 0.000 0.216 17 K C 2.059 178.664 176.600 0.009 0.000 1.051 17 K CA 2.386 58.679 56.287 0.011 0.000 0.942 17 K CB -0.956 31.550 32.500 0.010 0.000 0.722 17 K HN 0.039 nan 8.250 nan 0.000 0.444 18 T N 1.069 115.629 114.554 0.009 0.000 2.653 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 18 T C 1.674 176.377 174.700 0.006 0.000 1.035 18 T CA 2.006 64.110 62.100 0.007 0.000 1.154 18 T CB -0.241 68.631 68.868 0.007 0.000 0.862 18 T HN 0.204 nan 8.240 nan 0.000 0.441 19 L N 0.370 121.597 121.223 0.007 0.000 2.307 19 L HA 0.263 4.603 4.340 -0.000 0.000 0.211 19 L C 1.324 178.198 176.870 0.006 0.000 1.099 19 L CA 0.734 55.577 54.840 0.006 0.000 0.816 19 L CB -0.746 41.318 42.059 0.007 0.000 0.952 19 L HN 0.435 nan 8.230 nan 0.000 0.455 20 E N 0.204 120.409 120.200 0.008 0.000 2.326 20 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 20 E C 0.091 176.696 176.600 0.008 0.000 1.367 20 E CA 0.546 56.951 56.400 0.008 0.000 0.666 20 E CB -2.505 27.199 29.700 0.006 0.000 1.147 20 E HN 0.624 nan 8.360 nan 0.000 0.384 21 S N -0.612 115.094 115.700 0.011 0.000 2.774 21 S HA 0.831 5.301 4.470 -0.000 0.000 0.297 21 S C 1.115 175.724 174.600 0.015 0.000 1.143 21 S CA 0.639 58.845 58.200 0.011 0.000 1.090 21 S CB 0.906 64.113 63.200 0.011 0.000 1.019 21 S HN 1.699 nan 8.310 nan 0.000 0.482 22 K N 1.215 121.623 120.400 0.014 0.000 2.504 22 K HA 0.503 4.823 4.320 -0.000 0.000 0.195 22 K C 1.548 178.161 176.600 0.022 0.000 1.036 22 K CA 1.408 57.706 56.287 0.019 0.000 0.984 22 K CB -1.284 31.226 32.500 0.017 0.000 0.788 22 K HN 1.567 nan 8.250 nan 0.000 0.488 23 V N 0.245 120.168 119.914 0.015 0.000 3.506 23 V HA 0.312 4.432 4.120 -0.000 0.000 0.263 23 V C 1.358 177.470 176.094 0.029 0.000 1.203 23 V CA 0.146 62.455 62.300 0.014 0.000 1.133 23 V CB -0.370 31.450 31.823 -0.006 0.000 0.802 23 V HN 0.472 nan 8.190 nan 0.000 0.459 27 D N -0.376 120.102 120.400 0.130 0.000 2.525 27 D HA 0.617 5.257 4.640 -0.000 0.000 0.249 27 D C -0.148 176.228 176.300 0.127 0.000 1.072 27 D CA 0.417 54.492 54.000 0.125 0.000 1.067 27 D CB 1.896 42.784 40.800 0.145 0.000 1.282 27 D HN 0.446 nan 8.370 nan 0.000 0.587 28 T N -2.508 112.088 114.554 0.071 0.000 2.824 28 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 28 T C -0.596 174.059 174.700 -0.076 0.000 0.993 28 T CA -1.049 61.052 62.100 0.001 0.000 0.967 28 T CB 1.351 70.231 68.868 0.020 0.000 0.960 28 T HN 0.400 nan 8.240 nan 0.000 0.441 29 A N 4.764 127.421 122.820 -0.273 0.000 2.279 29 A HA 0.714 5.034 4.320 -0.000 0.000 0.306 29 A C -2.609 174.851 177.584 -0.207 0.000 1.300 29 A CA -1.197 50.618 52.037 -0.370 0.000 0.925 29 A CB -0.427 17.979 19.000 -0.989 0.000 1.152 29 A HN 0.719 nan 8.150 nan 0.000 0.544 30 P HA 0.565 nan 4.420 nan 0.000 0.301 30 P C -0.763 176.520 177.300 -0.029 0.000 1.361 30 P CA -0.586 62.485 63.100 -0.048 0.000 0.994 30 P CB 1.940 33.638 31.700 -0.003 0.000 1.234 31 V N 1.326 121.227 119.914 -0.022 0.000 2.904 31 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 31 V C 0.426 176.525 176.094 0.009 0.000 1.067 31 V CA -0.044 62.252 62.300 -0.007 0.000 1.044 31 V CB 1.162 32.978 31.823 -0.011 0.000 1.050 31 V HN 0.640 nan 8.190 nan 0.000 0.475 38 L N 2.146 123.394 121.223 0.041 0.000 2.362 38 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 38 L C -1.024 175.871 176.870 0.042 0.000 1.002 38 L CA -1.047 53.826 54.840 0.056 0.000 0.818 38 L CB 1.594 43.704 42.059 0.084 0.000 1.298 38 L HN 0.361 nan 8.230 nan 0.000 0.420 39 L N 4.400 125.645 121.223 0.037 0.000 2.319 39 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 39 L C -0.767 176.107 176.870 0.007 0.000 1.005 39 L CA -0.458 54.407 54.840 0.041 0.000 0.828 39 L CB 1.687 43.785 42.059 0.064 0.000 1.227 39 L HN 0.403 nan 8.230 nan 0.000 0.415 40 L N 2.886 124.130 121.223 0.036 0.000 2.282 40 L HA 0.653 4.993 4.340 -0.000 0.000 0.288 40 L C 0.092 177.003 176.870 0.069 0.000 1.033 40 L CA -0.151 54.719 54.840 0.049 0.000 0.807 40 L CB 1.776 43.936 42.059 0.167 0.000 1.209 40 L HN 0.524 nan 8.230 nan 0.000 0.423 41 T N 0.946 115.518 114.554 0.030 0.000 2.900 41 T HA 0.581 4.931 4.350 -0.000 0.000 0.303 41 T C -1.015 173.775 174.700 0.149 0.000 1.142 41 T CA -0.284 61.857 62.100 0.069 0.000 1.007 41 T CB 2.157 71.029 68.868 0.006 0.000 1.156 41 T HN 0.673 nan 8.240 nan 0.000 0.490 42 T N 2.234 116.877 114.554 0.147 0.000 2.916 42 T HA 0.667 5.017 4.350 -0.000 0.000 0.305 42 T C -2.273 172.481 174.700 0.090 0.000 1.119 42 T CA -0.626 61.572 62.100 0.164 0.000 1.008 42 T CB 1.449 70.427 68.868 0.183 0.000 1.129 42 T HN 0.843 nan 8.240 nan 0.000 0.480 43 D N 1.511 121.954 120.400 0.072 0.000 2.583 43 D HA 0.597 5.237 4.640 -0.000 0.000 0.248 43 D C -1.463 174.845 176.300 0.013 0.000 1.209 43 D CA -0.620 53.399 54.000 0.033 0.000 0.848 43 D CB 1.715 42.526 40.800 0.019 0.000 1.431 43 D HN 0.551 nan 8.370 nan 0.000 0.436 44 V N 0.243 120.127 119.914 -0.050 0.000 2.841 44 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 44 V C -1.568 174.344 176.094 -0.302 0.000 1.090 44 V CA -0.707 61.545 62.300 -0.081 0.000 0.930 44 V CB 1.754 33.567 31.823 -0.017 0.000 1.014 44 V HN 0.595 nan 8.190 nan 0.000 0.425 45 L N 6.292 127.442 121.223 -0.122 0.000 2.372 45 L HA 0.642 4.982 4.340 -0.000 0.000 0.273 45 L C -0.787 176.280 176.870 0.328 0.000 0.989 45 L CA -0.565 54.269 54.840 -0.011 0.000 0.841 45 L CB 1.901 44.113 42.059 0.256 0.000 1.225 45 L HN 0.595 nan 8.230 nan 0.000 0.414 46 N N 2.541 121.520 118.700 0.465 0.000 2.342 46 N HA 0.197 4.937 4.740 -0.000 0.000 0.293 46 N C -0.542 174.798 175.510 -0.284 0.000 1.026 46 N CA -0.565 52.580 53.050 0.158 0.000 0.857 46 N CB 2.603 41.178 38.487 0.147 0.000 1.256 46 N HN 0.575 nan 8.380 nan 0.000 0.484 47 E N 0.446 120.292 120.200 -0.589 0.000 2.481 47 E HA 0.098 4.448 4.350 -0.000 0.000 0.263 47 E C 0.882 177.189 176.600 -0.489 0.000 0.992 47 E CA 1.070 56.925 56.400 -0.907 0.000 0.938 47 E CB 0.280 29.687 29.700 -0.488 0.000 0.933 47 E HN 0.811 nan 8.360 nan 0.000 0.453 48 G N 2.339 110.856 108.800 -0.472 0.000 2.383 48 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.229 48 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.229 48 G C 0.774 175.535 174.900 -0.231 0.000 1.089 48 G CA 0.273 45.209 45.100 -0.274 0.000 0.640 48 G HN 0.477 nan 8.290 nan 0.000 0.510 49 V N -0.018 119.732 119.914 -0.273 0.000 2.635 49 V HA 0.197 4.317 4.120 -0.000 0.000 0.233 49 V C 2.019 177.943 176.094 -0.285 0.000 1.097 49 V CA 2.292 64.414 62.300 -0.297 0.000 1.134 49 V CB -0.542 31.033 31.823 -0.413 0.000 0.841 49 V HN 0.452 nan 8.190 nan 0.000 0.496 50 H N 0.116 119.177 119.070 -0.014 0.000 2.502 50 H HA 0.276 4.832 4.556 -0.000 0.000 0.283 50 H C 0.163 175.701 175.328 0.351 0.000 1.015 50 H CA 1.164 57.321 56.048 0.180 0.000 1.298 50 H CB 0.089 30.013 29.762 0.270 0.000 1.411 50 H HN 0.523 nan 8.280 nan 0.000 0.556 51 F N -2.255 117.815 119.950 0.199 0.000 2.817 51 F HA 0.530 5.057 4.527 -0.000 0.000 0.317 51 F C -2.174 173.451 175.800 -0.292 0.000 1.168 51 F CA -1.673 56.387 58.000 0.101 0.000 0.911 51 F CB 1.208 40.356 39.000 0.248 0.000 1.337 51 F HN -0.327 nan 8.300 nan 0.000 0.464 52 L N 1.768 122.534 121.223 -0.761 0.000 2.333 52 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 52 L C 1.239 178.021 176.870 -0.147 0.000 1.010 52 L CA -1.079 53.407 54.840 -0.589 0.000 0.818 52 L CB 2.003 43.626 42.059 -0.726 0.000 1.306 52 L HN 0.885 nan 8.230 nan 0.000 0.430 53 R N 0.366 120.852 120.500 -0.024 0.000 2.328 53 R HA -0.106 4.234 4.340 -0.000 0.000 0.207 53 R C 1.697 178.117 176.300 0.201 0.000 1.056 53 R CA 1.289 57.476 56.100 0.144 0.000 1.016 53 R CB 0.161 30.462 30.300 0.003 0.000 0.872 53 R HN 0.829 nan 8.270 nan 0.000 0.471 54 S N -1.135 114.631 115.700 0.109 0.000 2.478 54 S HA 0.031 4.501 4.470 -0.000 0.000 0.222 54 S C 0.232 175.032 174.600 0.335 0.000 1.008 54 S CA -0.369 57.947 58.200 0.193 0.000 0.928 54 S CB -0.032 63.267 63.200 0.165 0.000 0.781 54 S HN 0.080 nan 8.310 nan 0.000 0.518 55 Y N 3.537 123.967 120.300 0.215 0.000 2.497 55 Y HA 0.303 4.852 4.550 -0.000 0.000 0.334 55 Y C 1.093 177.061 175.900 0.114 0.000 1.199 55 Y CA -2.566 55.632 58.100 0.163 0.000 1.425 55 Y CB -0.233 38.345 38.460 0.197 0.000 1.291 55 Y HN 0.268 nan 8.280 nan 0.000 0.562 56 I N 2.839 123.529 120.570 0.200 0.000 2.821 56 I HA 0.010 4.180 4.170 -0.000 0.000 0.294 56 I C -1.945 174.156 176.117 -0.028 0.000 1.210 56 I CA -1.359 59.976 61.300 0.058 0.000 1.430 56 I CB 0.223 38.225 38.000 0.003 0.000 1.356 56 I HN 0.339 nan 8.210 nan 0.000 0.563 57 P HA -0.215 nan 4.420 nan 0.000 0.216 57 P C 1.451 178.608 177.300 -0.238 0.000 1.150 57 P CA 1.128 63.959 63.100 -0.447 0.000 0.843 57 P CB 0.030 31.185 31.700 -0.908 0.000 0.787 58 E N -0.017 120.076 120.200 -0.179 0.000 2.118 58 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 58 E C 1.833 178.366 176.600 -0.113 0.000 0.992 58 E CA 1.724 58.037 56.400 -0.146 0.000 0.804 58 E CB -0.521 29.113 29.700 -0.110 0.000 0.741 58 E HN 0.113 nan 8.360 nan 0.000 0.458 59 A N 0.299 123.063 122.820 -0.093 0.000 1.929 59 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 59 A C 2.525 180.092 177.584 -0.028 0.000 1.176 59 A CA 1.135 53.133 52.037 -0.064 0.000 0.628 59 A CB -0.398 18.553 19.000 -0.082 0.000 0.816 59 A HN 0.176 nan 8.150 nan 0.000 0.444 60 V N -0.062 119.808 119.914 -0.073 0.000 2.427 60 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 60 V C 2.765 178.798 176.094 -0.103 0.000 1.051 60 V CA 1.833 64.066 62.300 -0.112 0.000 1.048 60 V CB -1.292 30.362 31.823 -0.282 0.000 0.666 60 V HN 0.590 nan 8.190 nan 0.000 0.456 61 G N -0.999 107.625 108.800 -0.294 0.000 2.408 61 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 61 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 61 G C 1.478 176.129 174.900 -0.415 0.000 1.150 61 G CA 0.663 45.239 45.100 -0.873 0.000 0.776 61 G HN 0.599 nan 8.290 nan 0.000 0.542 62 W N 1.564 122.662 121.300 -0.337 0.000 2.379 62 W HA 0.011 4.671 4.660 -0.000 0.000 0.307 62 W C 2.294 178.712 176.519 -0.167 0.000 1.200 62 W CA 1.487 58.699 57.345 -0.222 0.000 1.297 62 W CB -0.299 29.038 29.460 -0.206 0.000 1.140 62 W HN 0.239 nan 8.180 nan 0.000 0.507 63 K N 0.730 121.173 120.400 0.073 0.000 2.063 63 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 63 K C 2.312 178.846 176.600 -0.110 0.000 1.048 63 K CA 2.074 58.342 56.287 -0.033 0.000 0.928 63 K CB -0.496 31.990 32.500 -0.023 0.000 0.713 63 K HN 0.045 nan 8.250 nan 0.000 0.442 64 A N 1.142 123.911 122.820 -0.085 0.000 1.948 64 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 64 A C 1.993 179.521 177.584 -0.093 0.000 1.177 64 A CA 1.543 53.557 52.037 -0.038 0.000 0.636 64 A CB -0.472 18.568 19.000 0.066 0.000 0.815 64 A HN 0.297 nan 8.150 nan 0.000 0.449 65 I N -0.671 119.789 120.570 -0.184 0.000 2.400 65 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 65 I C 2.492 178.441 176.117 -0.280 0.000 1.109 65 I CA 1.326 62.501 61.300 -0.208 0.000 1.425 65 I CB -1.390 36.466 38.000 -0.239 0.000 1.094 65 I HN 0.208 nan 8.210 nan 0.000 0.425 66 S N 0.832 116.329 115.700 -0.339 0.000 2.382 66 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 66 S C 2.246 176.674 174.600 -0.286 0.000 1.027 66 S CA 0.987 58.974 58.200 -0.356 0.000 0.991 66 S CB -0.163 62.880 63.200 -0.261 0.000 0.823 66 S HN 0.220 nan 8.310 nan 0.000 0.469 67 V N 2.779 122.574 119.914 -0.197 0.000 2.295 67 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 67 V C 2.177 178.230 176.094 -0.068 0.000 1.049 67 V CA 1.521 63.777 62.300 -0.073 0.000 1.024 67 V CB -0.691 31.141 31.823 0.014 0.000 0.648 67 V HN 0.439 nan 8.190 nan 0.000 0.447 68 N N 0.172 118.810 118.700 -0.104 0.000 2.244 68 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 68 N C 1.743 177.157 175.510 -0.159 0.000 1.016 68 N CA 1.226 54.216 53.050 -0.100 0.000 0.866 68 N CB -0.283 38.148 38.487 -0.092 0.000 0.980 68 N HN 0.366 nan 8.380 nan 0.000 0.430 69 V N 0.573 120.324 119.914 -0.271 0.000 2.427 69 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 69 V C 2.120 178.054 176.094 -0.267 0.000 1.051 69 V CA 1.282 63.359 62.300 -0.373 0.000 1.048 69 V CB -0.527 30.822 31.823 -0.790 0.000 0.666 69 V HN 0.237 nan 8.190 nan 0.000 0.456 70 S N -0.262 115.321 115.700 -0.195 0.000 2.442 70 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 70 S C 1.640 176.211 174.600 -0.048 0.000 1.007 70 S CA 1.237 59.386 58.200 -0.085 0.000 0.965 70 S CB -0.279 62.936 63.200 0.026 0.000 0.773 70 S HN 0.645 nan 8.310 nan 0.000 0.504 71 D N 0.683 121.054 120.400 -0.049 0.000 2.201 71 D HA 0.036 4.676 4.640 -0.000 0.000 0.209 71 D C 2.062 178.342 176.300 -0.033 0.000 0.961 71 D CA 0.667 54.653 54.000 -0.024 0.000 0.861 71 D CB -0.247 40.551 40.800 -0.005 0.000 0.997 71 D HN 0.201 nan 8.370 nan 0.000 0.486 72 V N 1.455 121.331 119.914 -0.063 0.000 2.343 72 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 72 V C 2.465 178.518 176.094 -0.068 0.000 1.051 72 V CA 0.995 63.257 62.300 -0.063 0.000 1.036 72 V CB -0.237 31.519 31.823 -0.111 0.000 0.654 72 V HN 0.076 nan 8.190 nan 0.000 0.451 73 I N 0.816 121.333 120.570 -0.089 0.000 2.226 73 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 73 I C 2.441 178.521 176.117 -0.062 0.000 1.100 73 I CA 1.609 62.865 61.300 -0.074 0.000 1.374 73 I CB -0.836 37.116 38.000 -0.079 0.000 1.057 73 I HN 0.220 nan 8.210 nan 0.000 0.413 74 A N -0.277 122.506 122.820 -0.061 0.000 2.178 74 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 74 A C 1.736 179.265 177.584 -0.092 0.000 1.157 74 A CA 1.370 53.370 52.037 -0.062 0.000 0.689 74 A CB -0.603 18.373 19.000 -0.040 0.000 0.787 74 A HN 0.495 nan 8.150 nan 0.000 0.465 75 N N -0.937 117.700 118.700 -0.104 0.000 2.214 75 N HA 0.188 4.928 4.740 -0.000 0.000 0.214 75 N C 0.895 176.311 175.510 -0.156 0.000 1.132 75 N CA 0.819 53.750 53.050 -0.198 0.000 0.856 75 N CB 0.690 39.091 38.487 -0.143 0.000 1.020 75 N HN 0.544 nan 8.380 nan 0.000 0.509 76 G N 0.236 108.978 108.800 -0.097 0.000 2.160 76 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 76 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 76 G C 0.307 175.178 174.900 -0.048 0.000 1.022 76 G CA 0.152 45.209 45.100 -0.072 0.000 0.741 76 G HN 0.563 nan 8.290 nan 0.000 0.508 77 G N -1.173 107.601 108.800 -0.044 0.000 2.511 77 G HA2 0.737 4.697 3.960 -0.000 0.000 0.318 77 G HA3 0.737 4.697 3.960 -0.000 0.000 0.318 77 G C -0.459 174.396 174.900 -0.075 0.000 1.210 77 G CA -1.118 43.956 45.100 -0.043 0.000 0.969 77 G HN 0.552 nan 8.290 nan 0.000 0.484 78 L N 1.734 122.898 121.223 -0.098 0.000 2.329 78 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 78 L C -1.956 174.802 176.870 -0.187 0.000 1.014 78 L CA -2.046 52.716 54.840 -0.131 0.000 0.814 78 L CB 2.768 44.750 42.059 -0.127 0.000 1.257 78 L HN 0.329 nan 8.230 nan 0.000 0.424 79 P HA 0.117 nan 4.420 nan 0.000 0.271 79 P C -0.793 176.300 177.300 -0.345 0.000 1.226 79 P CA -0.261 62.688 63.100 -0.252 0.000 0.765 79 P CB 1.736 33.298 31.700 -0.229 0.000 0.835 80 K N 2.364 122.455 120.400 -0.515 0.000 2.313 80 K HA 0.196 4.516 4.320 -0.000 0.000 0.215 80 K C 0.465 176.483 176.600 -0.971 0.000 1.109 80 K CA 1.043 56.763 56.287 -0.946 0.000 0.895 80 K CB 0.253 31.757 32.500 -1.660 0.000 1.234 80 K HN 0.552 nan 8.250 nan 0.000 0.463 81 W N 0.544 121.787 121.300 -0.094 0.000 2.781 81 W HA 0.669 5.329 4.660 -0.000 0.000 0.345 81 W C -0.698 175.746 176.519 -0.124 0.000 1.085 81 W CA -1.177 56.119 57.345 -0.081 0.000 1.198 81 W CB 1.404 30.830 29.460 -0.057 0.000 1.423 81 W HN -0.041 nan 8.180 nan 0.000 0.532 82 A N 2.766 125.681 122.820 0.159 0.000 2.449 82 A HA 0.851 5.171 4.320 -0.000 0.000 0.302 82 A C -1.730 175.970 177.584 0.193 0.000 1.048 82 A CA -0.747 51.346 52.037 0.095 0.000 0.708 82 A CB 1.492 20.521 19.000 0.048 0.000 1.274 82 A HN 0.611 nan 8.150 nan 0.000 0.410 83 L N 2.921 124.307 121.223 0.272 0.000 2.325 83 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 83 L C -0.972 176.052 176.870 0.257 0.000 1.004 83 L CA -0.266 54.754 54.840 0.300 0.000 0.823 83 L CB 1.507 43.815 42.059 0.415 0.000 1.236 83 L HN 0.603 nan 8.230 nan 0.000 0.415 84 I N 2.326 123.033 120.570 0.229 0.000 2.355 84 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 84 I C 0.052 176.289 176.117 0.200 0.000 0.999 84 I CA -0.135 61.306 61.300 0.236 0.000 1.163 84 I CB 1.962 40.159 38.000 0.329 0.000 1.316 84 I HN 0.474 nan 8.210 nan 0.000 0.454 85 S N 7.633 123.418 115.700 0.143 0.000 2.442 85 S HA 0.662 5.132 4.470 -0.000 0.000 0.297 85 S C -0.675 173.961 174.600 0.060 0.000 1.131 85 S CA -0.534 57.722 58.200 0.095 0.000 1.092 85 S CB 0.528 63.765 63.200 0.063 0.000 0.998 85 S HN 0.427 nan 8.310 nan 0.000 0.478 86 L N 5.136 126.387 121.223 0.047 0.000 2.341 86 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 86 L C -0.105 176.761 176.870 -0.006 0.000 1.005 86 L CA -0.577 54.255 54.840 -0.014 0.000 0.818 86 L CB 1.826 43.858 42.059 -0.046 0.000 1.259 86 L HN 0.656 nan 8.230 nan 0.000 0.418 87 N N 4.895 123.583 118.700 -0.019 0.000 2.546 87 N HA 0.529 5.269 4.740 -0.000 0.000 0.238 87 N C -1.270 174.222 175.510 -0.031 0.000 0.984 87 N CA -0.458 52.583 53.050 -0.014 0.000 0.935 87 N CB 1.199 39.682 38.487 -0.006 0.000 1.122 87 N HN 0.322 nan 8.380 nan 0.000 0.510 88 L N 2.988 124.194 121.223 -0.029 0.000 2.346 88 L HA 0.584 4.924 4.340 -0.000 0.000 0.274 88 L C -2.462 174.385 176.870 -0.040 0.000 1.007 88 L CA -2.211 52.602 54.840 -0.045 0.000 0.818 88 L CB 1.926 43.966 42.059 -0.032 0.000 1.284 88 L HN 0.208 nan 8.230 nan 0.000 0.424 89 P HA 0.055 nan 4.420 nan 0.000 0.276 89 P C 0.273 177.553 177.300 -0.033 0.000 1.235 89 P CA -0.426 62.645 63.100 -0.048 0.000 0.772 89 P CB 0.641 32.301 31.700 -0.066 0.000 0.871 90 E N 2.879 123.067 120.200 -0.020 0.000 2.273 90 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 90 E C 0.313 176.909 176.600 -0.007 0.000 1.002 90 E CA 1.312 57.707 56.400 -0.009 0.000 0.828 90 E CB -0.461 29.236 29.700 -0.005 0.000 0.747 90 E HN 0.440 nan 8.360 nan 0.000 0.491 91 D N 0.884 121.275 120.400 -0.016 0.000 2.395 91 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 91 D C 0.235 176.524 176.300 -0.017 0.000 1.146 91 D CA -0.408 53.585 54.000 -0.011 0.000 0.830 91 D CB -0.114 40.678 40.800 -0.014 0.000 0.958 91 D HN 0.153 nan 8.370 nan 0.000 0.501 92 L N 1.144 122.352 121.223 -0.025 0.000 2.371 92 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 92 L C -0.026 176.857 176.870 0.021 0.000 1.124 92 L CA -0.382 54.435 54.840 -0.039 0.000 0.816 92 L CB 0.919 42.928 42.059 -0.085 0.000 1.129 92 L HN -0.237 nan 8.230 nan 0.000 0.448 93 E N 2.256 122.489 120.200 0.054 0.000 2.376 93 E HA 0.028 4.378 4.350 -0.000 0.000 0.266 93 E C 0.994 177.678 176.600 0.141 0.000 1.009 93 E CA 0.125 56.585 56.400 0.100 0.000 0.902 93 E CB 0.928 30.706 29.700 0.131 0.000 0.972 93 E HN 0.499 nan 8.360 nan 0.000 0.439 94 V N 2.704 122.685 119.914 0.112 0.000 2.490 94 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 94 V C 2.021 178.204 176.094 0.150 0.000 1.061 94 V CA 2.159 64.532 62.300 0.122 0.000 1.064 94 V CB -0.679 31.197 31.823 0.089 0.000 0.670 94 V HN 0.795 nan 8.190 nan 0.000 0.461 95 S N -0.770 115.011 115.700 0.135 0.000 2.419 95 S HA -0.278 4.192 4.470 -0.000 0.000 0.233 95 S C 1.908 176.591 174.600 0.137 0.000 1.016 95 S CA 1.611 59.882 58.200 0.119 0.000 0.974 95 S CB -0.764 62.492 63.200 0.094 0.000 0.786 95 S HN 0.671 nan 8.310 nan 0.000 0.492 96 Y N 2.249 122.598 120.300 0.082 0.000 2.163 96 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 96 Y C 2.397 178.371 175.900 0.123 0.000 1.136 96 Y CA 1.616 59.769 58.100 0.088 0.000 1.147 96 Y CB -0.409 38.091 38.460 0.066 0.000 0.987 96 Y HN 0.134 nan 8.280 nan 0.000 0.509 97 V N 0.523 120.649 119.914 0.354 0.000 2.358 97 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 97 V C 2.288 178.595 176.094 0.354 0.000 1.047 97 V CA 2.260 64.763 62.300 0.338 0.000 1.035 97 V CB -0.633 31.375 31.823 0.307 0.000 0.658 97 V HN 0.449 nan 8.190 nan 0.000 0.452 98 E N 0.057 120.407 120.200 0.250 0.000 2.077 98 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 98 E C 2.457 179.145 176.600 0.147 0.000 0.989 98 E CA 1.276 57.801 56.400 0.209 0.000 0.800 98 E CB -0.000 29.777 29.700 0.129 0.000 0.746 98 E HN 0.514 nan 8.360 nan 0.000 0.452 99 R N -0.666 119.871 120.500 0.062 0.000 2.148 99 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 99 R C 2.217 178.473 176.300 -0.073 0.000 1.088 99 R CA 0.957 57.041 56.100 -0.026 0.000 0.985 99 R CB -0.264 29.981 30.300 -0.091 0.000 0.880 99 R HN 0.220 nan 8.270 nan 0.000 0.451 100 F N 0.175 119.997 119.950 -0.214 0.000 2.102 100 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 100 F C 1.458 177.117 175.800 -0.235 0.000 1.105 100 F CA 1.426 59.248 58.000 -0.295 0.000 1.239 100 F CB -0.249 38.534 39.000 -0.361 0.000 0.991 100 F HN -0.084 nan 8.300 nan 0.000 0.474 101 Y N 0.383 120.677 120.300 -0.011 0.000 2.509 101 Y HA -0.069 4.481 4.550 -0.000 0.000 0.293 101 Y C 2.251 178.084 175.900 -0.111 0.000 1.133 101 Y CA 0.956 59.009 58.100 -0.079 0.000 1.283 101 Y CB -0.583 37.943 38.460 0.110 0.000 1.001 101 Y HN 0.143 nan 8.280 nan 0.000 0.555 102 I N -1.134 119.453 120.570 0.028 0.000 2.163 102 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 102 I C 2.630 178.728 176.117 -0.032 0.000 1.081 102 I CA 1.444 62.750 61.300 0.010 0.000 1.353 102 I CB -0.813 37.186 38.000 -0.001 0.000 1.054 102 I HN 0.234 nan 8.210 nan 0.000 0.407 103 G N 0.287 109.021 108.800 -0.110 0.000 2.432 103 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 103 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 103 G C 1.712 176.558 174.900 -0.089 0.000 1.135 103 G CA 0.684 45.745 45.100 -0.065 0.000 0.767 103 G HN 0.229 nan 8.290 nan 0.000 0.550 104 V N 0.560 120.311 119.914 -0.272 0.000 2.358 104 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 104 V C 2.703 178.742 176.094 -0.092 0.000 1.047 104 V CA 2.135 64.285 62.300 -0.250 0.000 1.035 104 V CB -0.273 31.382 31.823 -0.280 0.000 0.658 104 V HN 0.398 nan 8.190 nan 0.000 0.452 105 K N 0.073 120.463 120.400 -0.017 0.000 2.063 105 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 105 K C 2.364 178.974 176.600 0.017 0.000 1.048 105 K CA 1.606 57.903 56.287 0.017 0.000 0.928 105 K CB -0.111 32.412 32.500 0.038 0.000 0.713 105 K HN 0.358 nan 8.250 nan 0.000 0.442 106 R N -0.257 120.277 120.500 0.058 0.000 2.092 106 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 106 R C 2.323 178.694 176.300 0.117 0.000 1.119 106 R CA 1.160 57.355 56.100 0.159 0.000 0.970 106 R CB -0.215 30.240 30.300 0.258 0.000 0.864 106 R HN 0.227 nan 8.270 nan 0.000 0.440 107 A N 0.303 123.000 122.820 -0.205 0.000 1.929 107 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 107 A C 2.300 179.680 177.584 -0.340 0.000 1.176 107 A CA 1.078 52.608 52.037 -0.845 0.000 0.628 107 A CB -0.590 17.846 19.000 -0.940 0.000 0.816 107 A HN 0.407 nan 8.150 nan 0.000 0.444 108 C N -0.435 118.783 119.300 -0.137 0.000 2.446 108 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 108 C C 2.622 177.590 174.990 -0.037 0.000 1.275 108 C CA 1.069 60.061 59.018 -0.044 0.000 1.727 108 C CB -1.231 26.495 27.740 -0.022 0.000 2.010 108 C HN 0.676 nan 8.230 nan 0.000 0.486 109 E N -0.100 120.088 120.200 -0.020 0.000 2.085 109 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 109 E C 1.828 178.417 176.600 -0.019 0.000 0.994 109 E CA 1.368 57.767 56.400 -0.002 0.000 0.801 109 E CB -0.294 29.429 29.700 0.038 0.000 0.743 109 E HN 0.712 nan 8.360 nan 0.000 0.453 110 F N 0.531 120.363 119.950 -0.196 0.000 2.039 110 F HA -0.211 4.316 4.527 -0.000 0.000 0.294 110 F C 1.842 177.475 175.800 -0.279 0.000 1.130 110 F CA 1.447 59.280 58.000 -0.278 0.000 1.189 110 F CB -0.335 38.398 39.000 -0.446 0.000 0.983 110 F HN -0.034 nan 8.300 nan 0.000 0.471 111 Y N 0.451 120.713 120.300 -0.063 0.000 2.571 111 Y HA 0.046 4.596 4.550 -0.000 0.000 0.294 111 Y C 0.944 176.730 175.900 -0.190 0.000 1.141 111 Y CA 0.525 58.528 58.100 -0.162 0.000 1.308 111 Y CB -0.869 37.523 38.460 -0.113 0.000 1.002 111 Y HN 0.082 nan 8.280 nan 0.000 0.551 112 K N -0.798 119.573 120.400 -0.049 0.000 3.203 112 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 112 K C -0.321 176.220 176.600 -0.099 0.000 1.132 112 K CA 0.465 56.702 56.287 -0.083 0.000 0.794 112 K CB -2.245 30.188 32.500 -0.112 0.000 1.270 112 K HN 0.486 nan 8.250 nan 0.000 0.491 113 C N -1.363 117.890 119.300 -0.078 0.000 3.119 113 C HA 0.858 5.318 4.460 -0.000 0.000 0.359 113 C C -0.568 174.380 174.990 -0.070 0.000 1.486 113 C CA -0.565 58.372 59.018 -0.135 0.000 1.556 113 C CB 1.854 29.509 27.740 -0.141 0.000 2.063 113 C HN 0.557 nan 8.230 nan 0.000 0.454 114 E N -0.272 119.900 120.200 -0.046 0.000 2.390 114 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 114 E C -1.933 174.727 176.600 0.099 0.000 0.992 114 E CA -0.800 55.624 56.400 0.040 0.000 0.790 114 E CB 1.695 31.441 29.700 0.078 0.000 1.248 114 E HN 0.517 nan 8.360 nan 0.000 0.447 115 V N 2.260 122.234 119.914 0.101 0.000 2.498 115 V HA 0.142 4.262 4.120 -0.000 0.000 0.279 115 V C 0.833 177.007 176.094 0.132 0.000 1.048 115 V CA 0.168 62.544 62.300 0.128 0.000 0.967 115 V CB 1.347 33.250 31.823 0.133 0.000 0.988 115 V HN 0.719 nan 8.190 nan 0.000 0.473 116 V N 2.280 122.284 119.914 0.150 0.000 3.635 116 V HA 0.776 4.896 4.120 -0.000 0.000 0.266 116 V C 0.616 176.761 176.094 0.085 0.000 1.316 116 V CA 0.900 63.268 62.300 0.114 0.000 1.060 116 V CB 0.113 32.001 31.823 0.108 0.000 0.820 116 V HN 0.966 nan 8.190 nan 0.000 0.447 117 G N -1.698 107.167 108.800 0.109 0.000 2.428 117 G HA2 0.695 4.655 3.960 -0.000 0.000 0.304 117 G HA3 0.695 4.655 3.960 -0.000 0.000 0.304 117 G C -0.493 174.477 174.900 0.117 0.000 1.303 117 G CA 0.174 45.327 45.100 0.089 0.000 0.825 117 G HN 1.407 nan 8.290 nan 0.000 0.484 118 G N -0.803 108.052 108.800 0.091 0.000 2.352 118 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 118 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 118 G C -1.458 173.485 174.900 0.072 0.000 1.370 118 G CA 0.273 45.433 45.100 0.101 0.000 0.918 118 G HN 1.998 nan 8.290 nan 0.000 0.610 119 N N -1.581 117.161 118.700 0.069 0.000 2.571 119 N HA 0.800 5.540 4.740 -0.000 0.000 0.273 119 N C -1.025 174.520 175.510 0.057 0.000 1.340 119 N CA -0.981 52.098 53.050 0.049 0.000 0.789 119 N CB 1.660 40.164 38.487 0.028 0.000 1.514 119 N HN 0.702 nan 8.380 nan 0.000 0.499 120 I N -0.453 120.144 120.570 0.044 0.000 2.646 120 I HA 0.576 4.746 4.170 -0.000 0.000 0.299 120 I C -0.565 175.566 176.117 0.024 0.000 1.036 120 I CA -0.914 60.411 61.300 0.042 0.000 1.074 120 I CB 1.981 40.013 38.000 0.053 0.000 1.258 120 I HN 0.621 nan 8.210 nan 0.000 0.430 121 S N 4.042 119.752 115.700 0.017 0.000 2.540 121 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 121 S C -0.926 173.675 174.600 0.002 0.000 1.123 121 S CA -0.910 57.295 58.200 0.008 0.000 0.907 121 S CB 1.434 64.638 63.200 0.006 0.000 1.081 121 S HN 0.635 nan 8.310 nan 0.000 0.476 122 K N 1.810 122.210 120.400 -0.000 0.000 2.355 122 K HA 0.652 4.972 4.320 -0.000 0.000 0.270 122 K C -0.376 176.218 176.600 -0.010 0.000 1.003 122 K CA -0.265 56.019 56.287 -0.006 0.000 0.957 122 K CB 0.791 33.288 32.500 -0.005 0.000 0.939 122 K HN 0.317 nan 8.250 nan 0.000 0.482 123 S N 0.563 116.253 115.700 -0.017 0.000 2.543 123 S HA 0.044 4.514 4.470 -0.000 0.000 0.274 123 S C -0.082 174.501 174.600 -0.030 0.000 1.149 123 S CA -0.702 57.485 58.200 -0.021 0.000 0.866 123 S CB 1.618 64.805 63.200 -0.021 0.000 1.111 123 S HN 0.848 nan 8.310 nan 0.000 0.457 124 E N 1.616 121.798 120.200 -0.030 0.000 2.153 124 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 124 E C -0.001 176.569 176.600 -0.049 0.000 0.988 124 E CA 1.685 58.063 56.400 -0.036 0.000 0.811 124 E CB 0.255 29.936 29.700 -0.032 0.000 0.746 124 E HN 0.235 nan 8.360 nan 0.000 0.466 125 K N -0.357 120.012 120.400 -0.052 0.000 2.444 125 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 125 K C -0.528 176.035 176.600 -0.062 0.000 0.993 125 K CA -0.945 55.299 56.287 -0.071 0.000 0.847 125 K CB 1.413 33.863 32.500 -0.083 0.000 1.340 125 K HN -0.030 nan 8.250 nan 0.000 0.446 126 I N 1.552 122.080 120.570 -0.070 0.000 2.505 126 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 126 I C 0.796 176.939 176.117 0.044 0.000 1.104 126 I CA 0.252 61.544 61.300 -0.012 0.000 1.387 126 I CB 0.560 38.593 38.000 0.055 0.000 1.404 126 I HN 0.481 nan 8.210 nan 0.000 0.528 127 G N 7.732 116.554 108.800 0.036 0.000 2.557 127 G HA2 0.690 4.650 3.960 -0.000 0.000 0.310 127 G HA3 0.690 4.650 3.960 -0.000 0.000 0.310 127 G C -0.711 174.220 174.900 0.052 0.000 1.328 127 G CA -0.457 44.678 45.100 0.059 0.000 0.945 127 G HN 0.496 nan 8.290 nan 0.000 0.494 128 I N 1.724 122.352 120.570 0.097 0.000 2.362 128 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 128 I C 0.000 176.155 176.117 0.062 0.000 0.994 128 I CA -0.626 60.703 61.300 0.048 0.000 1.158 128 I CB 2.106 40.143 38.000 0.062 0.000 1.315 128 I HN 0.411 nan 8.210 nan 0.000 0.451 129 S N 6.362 122.099 115.700 0.061 0.000 2.659 129 S HA 0.666 5.136 4.470 -0.000 0.000 0.312 129 S C -0.689 173.974 174.600 0.106 0.000 1.114 129 S CA -0.531 57.711 58.200 0.070 0.000 1.063 129 S CB 0.883 64.116 63.200 0.055 0.000 0.996 129 S HN 0.336 nan 8.310 nan 0.000 0.478 130 V N 4.207 124.191 119.914 0.117 0.000 2.667 130 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 130 V C -0.675 175.552 176.094 0.222 0.000 1.048 130 V CA -0.978 61.414 62.300 0.153 0.000 0.928 130 V CB 1.304 33.189 31.823 0.103 0.000 1.004 130 V HN 0.804 nan 8.190 nan 0.000 0.444 131 F N 4.719 124.700 119.950 0.052 0.000 2.529 131 F HA 0.863 5.390 4.527 -0.000 0.000 0.320 131 F C -1.242 174.593 175.800 0.058 0.000 1.118 131 F CA -1.295 56.736 58.000 0.051 0.000 0.915 131 F CB 1.795 40.830 39.000 0.058 0.000 1.161 131 F HN 0.529 nan 8.300 nan 0.000 0.445 132 L N 6.725 127.666 121.223 -0.471 0.000 2.431 132 L HA 0.784 5.124 4.340 -0.000 0.000 0.266 132 L C -1.792 174.739 176.870 -0.565 0.000 0.978 132 L CA -0.627 53.942 54.840 -0.450 0.000 0.822 132 L CB 2.151 44.079 42.059 -0.217 0.000 1.310 132 L HN 0.430 nan 8.230 nan 0.000 0.409 133 V N 3.612 123.281 119.914 -0.408 0.000 2.459 133 V HA 0.940 5.060 4.120 -0.000 0.000 0.295 133 V C 0.332 176.326 176.094 -0.166 0.000 1.029 133 V CA -0.156 62.017 62.300 -0.212 0.000 0.874 133 V CB 1.412 33.264 31.823 0.049 0.000 0.985 133 V HN 0.939 nan 8.190 nan 0.000 0.438 134 G N 3.109 111.833 108.800 -0.128 0.000 2.682 134 G HA2 0.683 4.643 3.960 -0.000 0.000 0.300 134 G HA3 0.683 4.643 3.960 -0.000 0.000 0.300 134 G C -0.934 173.913 174.900 -0.088 0.000 1.391 134 G CA -0.623 44.376 45.100 -0.168 0.000 0.990 134 G HN 0.764 nan 8.290 nan 0.000 0.501 135 E N 0.011 120.141 120.200 -0.117 0.000 2.314 135 E HA 0.770 5.120 4.350 -0.000 0.000 0.262 135 E C -0.745 175.838 176.600 -0.027 0.000 1.093 135 E CA -0.640 55.735 56.400 -0.042 0.000 0.908 135 E CB 1.653 31.325 29.700 -0.046 0.000 1.091 135 E HN 0.238 nan 8.360 nan 0.000 0.425 136 T N 0.282 114.841 114.554 0.008 0.000 2.932 136 T HA 0.096 4.446 4.350 -0.000 0.000 0.318 136 T C -0.217 174.497 174.700 0.022 0.000 1.265 136 T CA -0.752 61.358 62.100 0.018 0.000 1.036 136 T CB 1.647 70.555 68.868 0.067 0.000 1.209 136 T HN 0.737 nan 8.240 nan 0.000 0.484 137 E N 1.050 121.254 120.200 0.006 0.000 2.474 137 E HA 0.180 4.530 4.350 -0.000 0.000 0.195 137 E C 0.370 176.978 176.600 0.013 0.000 1.039 137 E CA -0.057 56.346 56.400 0.003 0.000 0.881 137 E CB 0.461 30.150 29.700 -0.017 0.000 0.970 137 E HN 0.379 nan 8.360 nan 0.000 0.486 138 R N 0.459 120.978 120.500 0.031 0.000 3.008 138 R HA 0.056 4.396 4.340 -0.000 0.000 0.284 138 R C -1.911 174.440 176.300 0.084 0.000 1.187 138 R CA -0.531 55.597 56.100 0.046 0.000 1.139 138 R CB 0.110 30.406 30.300 -0.007 0.000 1.273 138 R HN 0.035 nan 8.270 nan 0.000 0.410 139 F N 5.653 125.599 119.950 -0.007 0.000 2.472 139 F HA 0.324 4.851 4.527 -0.000 0.000 0.364 139 F C -0.701 175.105 175.800 0.010 0.000 1.090 139 F CA 0.166 58.167 58.000 0.001 0.000 1.188 139 F CB 0.844 39.849 39.000 0.008 0.000 1.105 139 F HN 0.125 nan 8.300 nan 0.000 0.536 140 V N 7.036 126.571 119.914 -0.631 0.000 2.384 140 V HA 0.749 4.869 4.120 -0.000 0.000 0.287 140 V C 0.390 176.000 176.094 -0.807 0.000 1.020 140 V CA -0.141 61.867 62.300 -0.486 0.000 0.850 140 V CB 0.651 32.333 31.823 -0.234 0.000 0.987 140 V HN 0.996 nan 8.190 nan 0.000 0.436 141 G N 3.655 112.136 108.800 -0.532 0.000 3.262 141 G HA2 0.431 4.391 3.960 -0.000 0.000 0.229 141 G HA3 0.431 4.391 3.960 -0.000 0.000 0.229 141 G C 0.263 175.125 174.900 -0.063 0.000 1.280 141 G CA -0.701 44.197 45.100 -0.337 0.000 0.951 141 G HN 0.515 nan 8.290 nan 0.000 0.589 142 R N -0.274 120.246 120.500 0.033 0.000 2.299 142 R HA 0.091 4.431 4.340 -0.000 0.000 0.197 142 R C 1.291 177.637 176.300 0.076 0.000 0.971 142 R CA 1.422 57.562 56.100 0.066 0.000 1.030 142 R CB 0.165 30.522 30.300 0.096 0.000 0.932 142 R HN 0.659 nan 8.270 nan 0.000 0.477 143 D N -1.317 119.132 120.400 0.081 0.000 2.379 143 D HA -0.014 4.625 4.640 -0.000 0.000 0.218 143 D C 1.773 178.115 176.300 0.070 0.000 1.006 143 D CA 0.298 54.344 54.000 0.077 0.000 0.893 143 D CB -0.448 40.403 40.800 0.085 0.000 1.019 143 D HN 0.027 nan 8.370 nan 0.000 0.503 144 G N 0.602 109.443 108.800 0.068 0.000 2.591 144 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 144 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 144 G C 0.891 175.835 174.900 0.073 0.000 1.113 144 G CA 0.551 45.691 45.100 0.066 0.000 0.740 144 G HN 0.628 nan 8.290 nan 0.000 0.569 145 A N -0.381 122.483 122.820 0.073 0.000 2.614 145 A HA 0.473 4.793 4.320 -0.000 0.000 0.231 145 A C 0.694 178.320 177.584 0.070 0.000 1.076 145 A CA 0.500 52.582 52.037 0.075 0.000 0.767 145 A CB 0.172 19.209 19.000 0.062 0.000 1.012 145 A HN 0.485 nan 8.150 nan 0.000 0.512 146 R N -0.141 120.402 120.500 0.072 0.000 2.626 146 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 146 R C -1.126 175.207 176.300 0.055 0.000 1.031 146 R CA -0.881 55.258 56.100 0.064 0.000 0.898 146 R CB 1.402 31.747 30.300 0.075 0.000 1.222 146 R HN 0.681 nan 8.270 nan 0.000 0.455 147 L N 2.045 123.294 121.223 0.043 0.000 2.525 147 L HA 0.027 4.367 4.340 -0.000 0.000 0.278 147 L C 1.375 178.268 176.870 0.038 0.000 1.218 147 L CA 1.362 56.222 54.840 0.032 0.000 0.878 147 L CB 0.228 42.301 42.059 0.024 0.000 1.127 147 L HN 1.140 nan 8.230 nan 0.000 0.492 148 G N 1.731 110.549 108.800 0.031 0.000 2.258 148 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.233 148 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.233 148 G C 0.206 175.138 174.900 0.053 0.000 1.006 148 G CA -0.221 44.902 45.100 0.037 0.000 0.620 148 G HN 0.612 nan 8.290 nan 0.000 0.511 149 D N 1.649 122.089 120.400 0.066 0.000 2.488 149 D HA 0.475 5.115 4.640 -0.000 0.000 0.238 149 D C 0.770 177.088 176.300 0.029 0.000 1.138 149 D CA 0.697 54.753 54.000 0.093 0.000 0.873 149 D CB 1.184 42.045 40.800 0.102 0.000 1.183 149 D HN 0.225 nan 8.370 nan 0.000 0.458 150 S N 0.249 115.969 115.700 0.033 0.000 2.652 150 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 150 S C -0.202 174.202 174.600 -0.327 0.000 1.243 150 S CA -0.787 57.295 58.200 -0.196 0.000 0.999 150 S CB 1.281 64.286 63.200 -0.324 0.000 0.973 150 S HN 0.156 nan 8.310 nan 0.000 0.544 151 V N 2.964 122.565 119.914 -0.521 0.000 2.378 151 V HA 0.510 4.630 4.120 -0.000 0.000 0.288 151 V C -1.104 174.580 176.094 -0.683 0.000 1.016 151 V CA -0.482 61.556 62.300 -0.436 0.000 0.840 151 V CB 0.347 32.025 31.823 -0.240 0.000 0.994 151 V HN 0.662 nan 8.190 nan 0.000 0.431 152 F N 3.739 123.326 119.950 -0.605 0.000 2.541 152 F HA 0.864 5.391 4.527 -0.000 0.000 0.331 152 F C 0.163 175.637 175.800 -0.543 0.000 1.057 152 F CA -1.026 56.574 58.000 -0.667 0.000 0.975 152 F CB 2.109 40.459 39.000 -1.084 0.000 1.246 152 F HN 0.396 nan 8.300 nan 0.000 0.484 153 V N -1.354 118.564 119.914 0.007 0.000 2.971 153 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 153 V C -0.527 175.707 176.094 0.234 0.000 1.130 153 V CA -1.014 61.358 62.300 0.121 0.000 0.964 153 V CB 1.166 33.013 31.823 0.039 0.000 1.029 153 V HN 0.858 nan 8.190 nan 0.000 0.427 154 S N 2.328 118.137 115.700 0.181 0.000 2.672 154 S HA 0.900 5.370 4.470 -0.000 0.000 0.276 154 S C 0.847 175.496 174.600 0.082 0.000 1.207 154 S CA 0.164 58.424 58.200 0.099 0.000 1.002 154 S CB 0.936 63.886 63.200 -0.417 0.000 0.998 154 S HN 2.816 nan 8.310 nan 0.000 0.542 155 G N 1.181 110.055 108.800 0.122 0.000 2.578 155 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.284 155 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.284 155 G C 0.119 175.068 174.900 0.082 0.000 1.283 155 G CA 0.399 45.560 45.100 0.102 0.000 0.944 155 G HN 1.983 nan 8.290 nan 0.000 0.558 156 T N -2.038 112.557 114.554 0.069 0.000 2.927 156 T HA 0.776 5.126 4.350 -0.000 0.000 0.286 156 T C -0.029 174.701 174.700 0.051 0.000 1.040 156 T CA -0.656 61.478 62.100 0.057 0.000 1.010 156 T CB 1.897 70.799 68.868 0.056 0.000 1.177 156 T HN 0.983 nan 8.240 nan 0.000 0.546 157 L N 0.026 121.277 121.223 0.046 0.000 2.354 157 L HA 0.689 5.029 4.340 -0.000 0.000 0.264 157 L C 1.308 178.221 176.870 0.073 0.000 1.008 157 L CA -0.575 54.291 54.840 0.043 0.000 0.819 157 L CB 1.845 43.916 42.059 0.020 0.000 1.339 157 L HN 1.108 nan 8.230 nan 0.000 0.420 158 G N 0.599 109.448 108.800 0.081 0.000 2.254 158 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.225 158 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.225 158 G C 0.470 175.451 174.900 0.135 0.000 1.003 158 G CA 0.444 45.637 45.100 0.156 0.000 0.622 158 G HN 0.727 nan 8.290 nan 0.000 0.507 159 D N 0.904 121.352 120.400 0.079 0.000 2.106 159 D HA -0.043 4.597 4.640 -0.000 0.000 0.191 159 D C 2.450 178.767 176.300 0.028 0.000 0.997 159 D CA 1.978 56.004 54.000 0.043 0.000 0.834 159 D CB -0.289 40.544 40.800 0.056 0.000 0.956 159 D HN 0.396 nan 8.370 nan 0.000 0.448 160 S N -0.421 115.327 115.700 0.079 0.000 2.370 160 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 160 S C 1.924 176.540 174.600 0.027 0.000 1.033 160 S CA 1.498 59.788 58.200 0.150 0.000 1.011 160 S CB -0.144 63.175 63.200 0.199 0.000 0.852 160 S HN 0.196 nan 8.310 nan 0.000 0.457 161 R N 0.412 120.909 120.500 -0.006 0.000 2.075 161 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 161 R C 2.305 178.532 176.300 -0.122 0.000 1.126 161 R CA 1.412 57.464 56.100 -0.080 0.000 0.963 161 R CB -0.648 29.577 30.300 -0.126 0.000 0.858 161 R HN 0.422 nan 8.270 nan 0.000 0.435 162 A N 0.167 122.910 122.820 -0.129 0.000 1.969 162 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 162 A C 2.319 179.566 177.584 -0.561 0.000 1.169 162 A CA 1.441 53.138 52.037 -0.567 0.000 0.635 162 A CB -1.001 17.423 19.000 -0.961 0.000 0.810 162 A HN 0.585 nan 8.150 nan 0.000 0.445 163 G N -0.163 108.416 108.800 -0.369 0.000 2.402 163 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 163 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 163 G C 1.456 176.089 174.900 -0.444 0.000 1.162 163 G CA 1.143 46.032 45.100 -0.351 0.000 0.777 163 G HN 0.497 nan 8.290 nan 0.000 0.539 164 L N 0.642 121.502 121.223 -0.605 0.000 2.093 164 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 164 L C 2.475 179.186 176.870 -0.265 0.000 1.085 164 L CA 1.936 56.399 54.840 -0.628 0.000 0.755 164 L CB -0.596 41.082 42.059 -0.636 0.000 0.904 164 L HN 0.343 nan 8.230 nan 0.000 0.435 165 E N -0.650 119.423 120.200 -0.211 0.000 2.106 165 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 165 E C 2.261 178.823 176.600 -0.064 0.000 0.984 165 E CA 1.272 57.620 56.400 -0.086 0.000 0.806 165 E CB -0.184 29.511 29.700 -0.008 0.000 0.750 165 E HN 0.506 nan 8.360 nan 0.000 0.458 166 L N 0.580 121.715 121.223 -0.147 0.000 2.093 166 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 166 L C 2.384 179.240 176.870 -0.023 0.000 1.085 166 L CA 0.783 55.573 54.840 -0.083 0.000 0.755 166 L CB -0.329 41.567 42.059 -0.272 0.000 0.904 166 L HN 0.198 nan 8.230 nan 0.000 0.435 167 L N -0.437 120.703 121.223 -0.139 0.000 2.017 167 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 167 L C 1.507 178.449 176.870 0.119 0.000 1.073 167 L CA 0.698 55.520 54.840 -0.030 0.000 0.745 167 L CB -0.337 41.656 42.059 -0.109 0.000 0.894 167 L HN 0.158 nan 8.230 nan 0.000 0.432 171 K N 1.422 121.809 120.400 -0.021 0.000 2.286 171 K HA -0.003 4.317 4.320 -0.000 0.000 0.256 171 K C 1.577 177.990 176.600 -0.311 0.000 0.999 171 K CA 0.292 56.379 56.287 -0.335 0.000 0.908 171 K CB 0.657 32.609 32.500 -0.913 0.000 0.981 171 K HN 0.203 nan 8.250 nan 0.000 0.500 172 E N 1.327 121.368 120.200 -0.264 0.000 2.033 172 E HA -0.128 4.222 4.350 -0.000 0.000 0.189 172 E C 0.316 176.810 176.600 -0.178 0.000 0.979 172 E CA 1.295 57.608 56.400 -0.145 0.000 0.802 172 E CB 0.113 29.755 29.700 -0.096 0.000 0.763 172 E HN 0.499 nan 8.360 nan 0.000 0.449 173 E N -1.099 118.930 120.200 -0.285 0.000 2.410 173 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 173 E C -1.797 174.566 176.600 -0.395 0.000 0.937 173 E CA -0.870 55.413 56.400 -0.194 0.000 0.793 173 E CB 1.386 31.040 29.700 -0.076 0.000 1.314 173 E HN 0.075 nan 8.360 nan 0.000 0.447 174 Y N -0.358 119.920 120.300 -0.037 0.000 2.609 174 Y HA 0.387 4.937 4.550 -0.000 0.000 0.342 174 Y C 0.118 175.966 175.900 -0.086 0.000 1.058 174 Y CA -1.064 56.994 58.100 -0.070 0.000 1.055 174 Y CB 1.436 39.835 38.460 -0.102 0.000 1.292 174 Y HN 0.308 nan 8.280 nan 0.000 0.476 175 E N 1.810 122.025 120.200 0.025 0.000 2.392 175 E HA 0.129 4.479 4.350 -0.000 0.000 0.256 175 E C -1.887 174.683 176.600 -0.050 0.000 1.145 175 E CA -1.714 54.675 56.400 -0.017 0.000 0.929 175 E CB 0.403 30.088 29.700 -0.025 0.000 0.998 175 E HN 0.350 nan 8.360 nan 0.000 0.442 176 P HA -0.155 nan 4.420 nan 0.000 0.215 176 P C 1.443 178.774 177.300 0.052 0.000 1.157 176 P CA 1.277 64.402 63.100 0.042 0.000 0.868 176 P CB -0.188 31.562 31.700 0.083 0.000 0.788 177 F N 1.047 121.034 119.950 0.061 0.000 2.250 177 F HA -0.135 4.392 4.527 -0.000 0.000 0.301 177 F C 1.542 177.384 175.800 0.070 0.000 1.077 177 F CA 1.302 59.340 58.000 0.062 0.000 1.348 177 F CB -1.442 37.603 39.000 0.076 0.000 1.040 177 F HN -0.038 nan 8.300 nan 0.000 0.509 178 E N 0.911 120.702 120.200 -0.681 0.000 2.158 178 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 178 E C 2.337 178.766 176.600 -0.284 0.000 0.982 178 E CA 0.900 56.979 56.400 -0.535 0.000 0.823 178 E CB -0.212 29.180 29.700 -0.513 0.000 0.766 178 E HN 0.483 nan 8.360 nan 0.000 0.468 179 L N 0.754 121.865 121.223 -0.187 0.000 2.027 179 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 179 L C 2.623 179.418 176.870 -0.125 0.000 1.074 179 L CA 1.022 55.769 54.840 -0.156 0.000 0.745 179 L CB -0.508 41.507 42.059 -0.073 0.000 0.898 179 L HN 0.154 nan 8.230 nan 0.000 0.433 180 A N -0.034 122.750 122.820 -0.061 0.000 1.978 180 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 180 A C 2.244 179.804 177.584 -0.039 0.000 1.170 180 A CA 1.501 53.519 52.037 -0.032 0.000 0.636 180 A CB -0.625 18.389 19.000 0.023 0.000 0.810 180 A HN 0.388 nan 8.150 nan 0.000 0.448 181 L N -0.793 120.394 121.223 -0.059 0.000 2.072 181 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 181 L C 2.445 179.247 176.870 -0.112 0.000 1.079 181 L CA 1.091 55.885 54.840 -0.077 0.000 0.752 181 L CB -0.431 41.557 42.059 -0.119 0.000 0.906 181 L HN 0.390 nan 8.230 nan 0.000 0.436 182 I N -0.646 119.809 120.570 -0.191 0.000 2.252 182 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 182 I C 2.548 178.595 176.117 -0.115 0.000 1.102 182 I CA 1.227 62.398 61.300 -0.215 0.000 1.385 182 I CB -0.427 37.350 38.000 -0.371 0.000 1.064 182 I HN 0.335 nan 8.210 nan 0.000 0.414 183 Q N 0.661 120.387 119.800 -0.123 0.000 2.124 183 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 183 Q C 2.330 178.289 176.000 -0.069 0.000 0.977 183 Q CA 1.372 57.106 55.803 -0.115 0.000 0.850 183 Q CB -0.211 28.450 28.738 -0.128 0.000 0.901 183 Q HN 0.444 nan 8.270 nan 0.000 0.429 184 R N -0.489 120.001 120.500 -0.017 0.000 2.193 184 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 184 R C 2.232 178.610 176.300 0.130 0.000 1.110 184 R CA 1.059 57.187 56.100 0.046 0.000 0.988 184 R CB -0.102 30.238 30.300 0.066 0.000 0.871 184 R HN 0.376 nan 8.270 nan 0.000 0.458 185 H N -0.760 118.320 119.070 0.017 0.000 2.486 185 H HA 0.051 4.607 4.556 -0.000 0.000 0.287 185 H C 1.499 176.860 175.328 0.055 0.000 1.010 185 H CA 0.725 56.824 56.048 0.086 0.000 1.324 185 H CB 0.531 30.301 29.762 0.014 0.000 1.446 185 H HN 0.084 nan 8.280 nan 0.000 0.537 186 L N 0.654 121.859 121.223 -0.029 0.000 2.168 186 L HA 0.159 4.499 4.340 -0.000 0.000 0.203 186 L C 1.276 178.087 176.870 -0.098 0.000 1.078 186 L CA 1.131 55.915 54.840 -0.092 0.000 0.780 186 L CB 0.062 42.053 42.059 -0.115 0.000 0.939 186 L HN 0.012 nan 8.230 nan 0.000 0.451 187 R N 0.227 120.651 120.500 -0.126 0.000 2.983 187 R HA 0.263 4.603 4.340 -0.000 0.000 0.300 187 R C -2.378 173.840 176.300 -0.136 0.000 1.367 187 R CA -1.628 54.365 56.100 -0.178 0.000 1.564 187 R CB 0.624 30.685 30.300 -0.398 0.000 1.314 187 R HN 0.114 nan 8.270 nan 0.000 0.622 188 P HA 0.080 nan 4.420 nan 0.000 0.272 188 P C -0.656 176.716 177.300 0.121 0.000 1.230 188 P CA -0.022 63.027 63.100 -0.085 0.000 0.788 188 P CB 1.240 32.663 31.700 -0.462 0.000 0.949 189 T N 0.894 115.526 114.554 0.130 0.000 2.786 189 T HA 0.510 4.860 4.350 -0.000 0.000 0.283 189 T C 0.090 174.930 174.700 0.234 0.000 0.992 189 T CA -0.284 61.980 62.100 0.274 0.000 0.954 189 T CB 1.013 69.982 68.868 0.168 0.000 0.934 189 T HN 0.501 nan 8.240 nan 0.000 0.440 190 A N 3.251 126.229 122.820 0.263 0.000 2.445 190 A HA 0.364 4.684 4.320 -0.000 0.000 0.242 190 A C 0.861 178.564 177.584 0.199 0.000 1.075 190 A CA -0.421 51.674 52.037 0.096 0.000 0.777 190 A CB 0.251 19.134 19.000 -0.196 0.000 1.013 190 A HN 0.644 nan 8.150 nan 0.000 0.493 191 R N 2.608 123.173 120.500 0.109 0.000 4.902 191 R HA 0.053 4.393 4.340 -0.000 0.000 0.201 191 R C 0.823 177.236 176.300 0.190 0.000 2.020 191 R CA -0.057 56.133 56.100 0.150 0.000 1.674 191 R CB -1.211 29.050 30.300 -0.065 0.000 1.349 191 R HN 0.809 nan 8.270 nan 0.000 0.813 192 I N 1.367 122.060 120.570 0.205 0.000 3.010 192 I HA -0.235 3.935 4.170 -0.000 0.000 0.271 192 I C 0.879 177.080 176.117 0.140 0.000 1.293 192 I CA 1.254 62.640 61.300 0.143 0.000 1.452 192 I CB 0.132 38.248 38.000 0.192 0.000 1.082 192 I HN 0.191 nan 8.210 nan 0.000 0.484 193 D N -0.741 119.784 120.400 0.209 0.000 2.349 193 D HA -0.189 4.451 4.640 -0.000 0.000 0.224 193 D C 1.080 177.452 176.300 0.120 0.000 1.029 193 D CA 0.547 54.637 54.000 0.149 0.000 0.879 193 D CB -0.273 40.625 40.800 0.164 0.000 0.906 193 D HN 0.402 nan 8.370 nan 0.000 0.528 194 Y N -0.110 120.195 120.300 0.009 0.000 2.481 194 Y HA 0.207 4.757 4.550 -0.000 0.000 0.247 194 Y C 2.152 178.036 175.900 -0.026 0.000 1.151 194 Y CA -0.332 57.756 58.100 -0.020 0.000 1.238 194 Y CB 0.591 38.997 38.460 -0.089 0.000 1.179 194 Y HN -0.175 nan 8.280 nan 0.000 0.524 195 V N 0.271 120.244 119.914 0.099 0.000 2.233 195 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 195 V C 2.258 178.356 176.094 0.006 0.000 1.050 195 V CA 1.866 64.183 62.300 0.028 0.000 1.010 195 V CB -0.235 31.585 31.823 -0.005 0.000 0.637 195 V HN 0.261 nan 8.190 nan 0.000 0.444 196 K N -0.496 119.907 120.400 0.005 0.000 2.044 196 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 196 K C 2.082 178.683 176.600 0.001 0.000 1.049 196 K CA 2.302 58.584 56.287 -0.010 0.000 0.927 196 K CB -0.887 31.615 32.500 0.003 0.000 0.713 196 K HN 0.672 nan 8.250 nan 0.000 0.443 197 H N 0.799 119.850 119.070 -0.032 0.000 2.321 197 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 197 H C 1.894 177.236 175.328 0.023 0.000 1.087 197 H CA 1.547 57.609 56.048 0.022 0.000 1.319 197 H CB 0.091 29.812 29.762 -0.068 0.000 1.379 197 H HN 0.006 nan 8.280 nan 0.000 0.501 198 I N 1.068 121.630 120.570 -0.013 0.000 2.353 198 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 198 I C 2.055 178.115 176.117 -0.095 0.000 1.119 198 I CA 1.286 62.544 61.300 -0.069 0.000 1.417 198 I CB -1.300 36.660 38.000 -0.067 0.000 1.078 198 I HN 0.590 nan 8.210 nan 0.000 0.421 199 Q N 1.179 120.920 119.800 -0.098 0.000 2.431 199 Q HA -0.134 4.206 4.340 -0.000 0.000 0.210 199 Q C 1.474 177.371 176.000 -0.171 0.000 0.958 199 Q CA 0.936 56.673 55.803 -0.109 0.000 0.957 199 Q CB 0.094 28.782 28.738 -0.083 0.000 1.007 199 Q HN 0.337 nan 8.270 nan 0.000 0.511 200 K N -1.213 119.032 120.400 -0.259 0.000 2.620 200 K HA 0.152 4.472 4.320 -0.000 0.000 0.208 200 K C 0.068 176.242 176.600 -0.711 0.000 1.582 200 K CA 0.218 56.216 56.287 -0.481 0.000 1.083 200 K CB 0.514 32.665 32.500 -0.581 0.000 1.420 200 K HN 0.231 nan 8.250 nan 0.000 0.582 201 Y N -0.272 119.861 120.300 -0.278 0.000 2.425 201 Y HA 0.512 5.062 4.550 -0.000 0.000 0.261 201 Y C 0.204 176.087 175.900 -0.028 0.000 1.084 201 Y CA -0.452 57.472 58.100 -0.292 0.000 1.248 201 Y CB 1.258 39.307 38.460 -0.684 0.000 1.270 201 Y HN 0.037 nan 8.280 nan 0.000 0.524 202 A N 0.918 123.848 122.820 0.183 0.000 2.409 202 A HA 0.226 4.546 4.320 -0.000 0.000 0.262 202 A C 0.464 178.156 177.584 0.180 0.000 1.113 202 A CA -0.258 51.966 52.037 0.312 0.000 0.790 202 A CB 0.243 19.397 19.000 0.258 0.000 1.046 202 A HN 0.365 nan 8.150 nan 0.000 0.496 203 N N 0.903 119.730 118.700 0.211 0.000 2.432 203 N HA 0.167 4.907 4.740 -0.000 0.000 0.174 203 N C 0.277 175.847 175.510 0.101 0.000 1.037 203 N CA 1.206 54.334 53.050 0.131 0.000 0.892 203 N CB 0.222 38.793 38.487 0.140 0.000 1.049 203 N HN 0.765 nan 8.380 nan 0.000 0.442 204 A N -0.220 122.680 122.820 0.133 0.000 2.393 204 A HA 0.705 5.025 4.320 -0.000 0.000 0.306 204 A C -0.448 177.221 177.584 0.141 0.000 1.050 204 A CA -0.391 51.706 52.037 0.100 0.000 0.724 204 A CB 1.975 21.032 19.000 0.094 0.000 1.248 204 A HN -0.002 nan 8.150 nan 0.000 0.424 208 I N 3.346 123.888 120.570 -0.045 0.000 2.406 208 I HA 0.039 4.208 4.170 -0.000 0.000 0.293 208 I C 1.536 177.576 176.117 -0.129 0.000 1.101 208 I CA 0.284 61.537 61.300 -0.077 0.000 1.334 208 I CB 0.697 38.657 38.000 -0.067 0.000 1.421 208 I HN 0.343 nan 8.210 nan 0.000 0.513 209 S N 2.078 117.701 115.700 -0.128 0.000 2.575 209 S HA 0.101 4.571 4.470 -0.000 0.000 0.230 209 S C 0.786 175.313 174.600 -0.121 0.000 1.062 209 S CA -0.342 57.770 58.200 -0.147 0.000 0.913 209 S CB 0.382 63.526 63.200 -0.094 0.000 0.837 209 S HN 0.595 nan 8.310 nan 0.000 0.487 210 D N 1.755 122.089 120.400 -0.111 0.000 2.431 210 D HA 0.413 5.052 4.640 -0.000 0.000 0.213 210 D C 0.896 177.160 176.300 -0.061 0.000 1.130 210 D CA 0.607 54.561 54.000 -0.077 0.000 0.834 210 D CB 0.845 41.593 40.800 -0.087 0.000 0.985 210 D HN 0.609 nan 8.370 nan 0.000 0.504 211 G N 1.264 110.012 108.800 -0.087 0.000 2.617 211 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 211 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 211 G C 0.168 174.995 174.900 -0.121 0.000 1.214 211 G CA -0.428 44.617 45.100 -0.092 0.000 0.796 211 G HN 0.082 nan 8.290 nan 0.000 0.654 212 L N 2.405 123.538 121.223 -0.151 0.000 1.941 212 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 212 L C 3.423 180.192 176.870 -0.169 0.000 1.081 212 L CA 3.819 58.568 54.840 -0.151 0.000 0.784 212 L CB -1.084 40.877 42.059 -0.164 0.000 0.894 212 L HN 1.882 nan 8.230 nan 0.000 0.436 213 V N -1.394 118.344 119.914 -0.294 0.000 2.250 213 V HA -0.377 3.743 4.120 -0.000 0.000 0.253 213 V C 2.509 178.539 176.094 -0.106 0.000 1.065 213 V CA 2.450 64.590 62.300 -0.267 0.000 1.039 213 V CB -2.310 29.206 31.823 -0.513 0.000 0.647 213 V HN 0.646 nan 8.190 nan 0.000 0.446 214 A N 0.800 123.580 122.820 -0.067 0.000 1.859 214 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 214 A C 1.992 179.663 177.584 0.144 0.000 1.198 214 A CA 2.366 54.441 52.037 0.063 0.000 0.629 214 A CB -1.100 17.930 19.000 0.050 0.000 0.830 214 A HN 0.667 nan 8.150 nan 0.000 0.446 215 D N -0.225 120.181 120.400 0.010 0.000 2.264 215 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 215 D C 2.036 178.379 176.300 0.071 0.000 0.966 215 D CA 1.170 55.170 54.000 0.000 0.000 0.864 215 D CB -0.306 40.444 40.800 -0.083 0.000 0.933 215 D HN 0.463 nan 8.370 nan 0.000 0.499 216 A N 0.775 123.613 122.820 0.030 0.000 2.014 216 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 216 A C 1.997 179.609 177.584 0.047 0.000 1.163 216 A CA 1.096 53.145 52.037 0.020 0.000 0.652 216 A CB -0.365 18.620 19.000 -0.025 0.000 0.808 216 A HN 0.102 nan 8.150 nan 0.000 0.449 217 N N -0.572 118.170 118.700 0.070 0.000 2.109 217 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 217 N C 1.492 177.021 175.510 0.032 0.000 1.034 217 N CA 1.597 54.667 53.050 0.032 0.000 0.846 217 N CB -0.470 38.019 38.487 0.003 0.000 1.010 217 N HN 0.627 nan 8.380 nan 0.000 0.425 218 H N -0.228 118.844 119.070 0.003 0.000 2.390 218 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 218 H C 1.725 177.067 175.328 0.022 0.000 1.106 218 H CA 0.958 57.016 56.048 0.016 0.000 1.297 218 H CB -0.313 29.459 29.762 0.018 0.000 1.375 218 H HN 0.100 nan 8.280 nan 0.000 0.509 219 L N 0.446 121.756 121.223 0.144 0.000 1.973 219 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 219 L C 2.415 179.323 176.870 0.064 0.000 1.073 219 L CA 1.972 56.866 54.840 0.091 0.000 0.746 219 L CB -1.371 40.728 42.059 0.068 0.000 0.891 219 L HN 0.249 nan 8.230 nan 0.000 0.433 220 A N -0.943 121.908 122.820 0.050 0.000 1.859 220 A HA -0.343 3.977 4.320 -0.000 0.000 0.217 220 A C 2.181 179.785 177.584 0.033 0.000 1.198 220 A CA 2.341 54.403 52.037 0.043 0.000 0.629 220 A CB -0.917 18.109 19.000 0.043 0.000 0.830 220 A HN 0.663 nan 8.150 nan 0.000 0.446 221 Q N -1.053 118.755 119.800 0.013 0.000 2.014 221 Q HA -0.185 4.155 4.340 -0.000 0.000 0.207 221 Q C 2.128 178.138 176.000 0.017 0.000 0.993 221 Q CA 1.781 57.582 55.803 -0.002 0.000 0.850 221 Q CB -0.218 28.488 28.738 -0.052 0.000 0.916 221 Q HN 0.423 nan 8.270 nan 0.000 0.417 222 R N 0.340 120.859 120.500 0.031 0.000 2.355 222 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 222 R C 0.967 177.300 176.300 0.054 0.000 1.107 222 R CA 1.010 57.140 56.100 0.051 0.000 1.021 222 R CB -0.288 30.059 30.300 0.078 0.000 0.852 222 R HN 0.323 nan 8.270 nan 0.000 0.475 223 S N -2.718 113.011 115.700 0.049 0.000 2.977 223 S HA 0.272 4.742 4.470 -0.000 0.000 0.250 223 S C 1.030 175.655 174.600 0.042 0.000 1.005 223 S CA -0.042 58.188 58.200 0.049 0.000 1.081 223 S CB 0.709 63.942 63.200 0.055 0.000 1.018 223 S HN 0.301 nan 8.310 nan 0.000 0.539 224 G N 0.903 109.725 108.800 0.036 0.000 2.271 224 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.283 224 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.283 224 G C 0.360 175.281 174.900 0.035 0.000 1.002 224 G CA 0.853 45.973 45.100 0.033 0.000 0.701 224 G HN 0.946 nan 8.290 nan 0.000 0.528 225 V N -0.439 119.499 119.914 0.039 0.000 3.134 225 V HA 0.727 4.847 4.120 -0.000 0.000 0.313 225 V C 0.523 176.648 176.094 0.051 0.000 1.069 225 V CA -0.286 62.037 62.300 0.040 0.000 1.048 225 V CB 1.745 33.591 31.823 0.038 0.000 1.119 225 V HN 0.367 nan 8.190 nan 0.000 0.461 226 K N 3.650 124.082 120.400 0.053 0.000 2.292 226 K HA 0.575 4.894 4.320 -0.000 0.000 0.257 226 K C -1.375 175.270 176.600 0.076 0.000 0.940 226 K CA -0.595 55.744 56.287 0.087 0.000 0.811 226 K CB 1.460 34.003 32.500 0.071 0.000 1.120 226 K HN 0.656 nan 8.250 nan 0.000 0.428 227 I N 3.206 123.844 120.570 0.113 0.000 2.493 227 I HA 0.250 4.420 4.170 -0.000 0.000 0.298 227 I C -0.538 175.651 176.117 0.120 0.000 0.998 227 I CA -0.807 60.539 61.300 0.075 0.000 1.137 227 I CB 2.044 40.068 38.000 0.040 0.000 1.310 227 I HN 0.638 nan 8.210 nan 0.000 0.445 228 E N 6.800 127.030 120.200 0.050 0.000 2.185 228 E HA 0.552 4.902 4.350 -0.000 0.000 0.261 228 E C -1.168 175.434 176.600 0.003 0.000 0.879 228 E CA -0.454 55.979 56.400 0.056 0.000 0.756 228 E CB 2.545 32.245 29.700 0.000 0.000 1.152 228 E HN 0.402 nan 8.360 nan 0.000 0.416 229 I N 3.401 123.979 120.570 0.014 0.000 2.530 229 I HA 0.314 4.484 4.170 -0.000 0.000 0.297 229 I C -0.512 175.593 176.117 -0.020 0.000 1.011 229 I CA -0.948 60.334 61.300 -0.030 0.000 1.107 229 I CB 1.458 39.431 38.000 -0.044 0.000 1.285 229 I HN 0.345 nan 8.210 nan 0.000 0.436 230 L N 5.132 126.331 121.223 -0.041 0.000 2.262 230 L HA 0.226 4.566 4.340 -0.000 0.000 0.288 230 L C 1.462 178.315 176.870 -0.028 0.000 1.035 230 L CA -0.284 54.538 54.840 -0.030 0.000 0.820 230 L CB 1.625 43.660 42.059 -0.041 0.000 1.204 230 L HN 0.825 nan 8.230 nan 0.000 0.424 231 S N 1.929 117.622 115.700 -0.012 0.000 2.407 231 S HA -0.251 4.219 4.470 -0.000 0.000 0.235 231 S C 1.256 175.852 174.600 -0.007 0.000 1.036 231 S CA 1.674 59.871 58.200 -0.006 0.000 1.013 231 S CB -0.308 62.899 63.200 0.012 0.000 0.820 231 S HN 0.808 nan 8.310 nan 0.000 0.476 232 E N 0.483 120.677 120.200 -0.011 0.000 2.403 232 E HA 0.269 4.619 4.350 -0.000 0.000 0.187 232 E C 1.376 177.962 176.600 -0.023 0.000 1.073 232 E CA 0.165 56.557 56.400 -0.012 0.000 0.888 232 E CB -0.021 29.672 29.700 -0.011 0.000 1.035 232 E HN 0.564 nan 8.360 nan 0.000 0.471 233 K N -0.270 120.110 120.400 -0.033 0.000 2.399 233 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 233 K C -0.299 176.277 176.600 -0.040 0.000 1.103 233 K CA -0.469 55.789 56.287 -0.047 0.000 0.986 233 K CB 0.436 32.893 32.500 -0.072 0.000 0.952 233 K HN 0.084 nan 8.250 nan 0.000 0.541 234 L N 4.042 125.247 121.223 -0.031 0.000 2.628 234 L HA -0.011 4.329 4.340 -0.000 0.000 0.274 234 L C -2.129 174.739 176.870 -0.003 0.000 1.209 234 L CA -1.207 53.621 54.840 -0.020 0.000 0.930 234 L CB -0.164 41.887 42.059 -0.013 0.000 1.183 234 L HN 0.047 nan 8.230 nan 0.000 0.492 235 P HA 0.117 nan 4.420 nan 0.000 0.269 235 P C -0.944 176.374 177.300 0.029 0.000 1.252 235 P CA -0.392 62.720 63.100 0.020 0.000 0.780 235 P CB 0.726 32.447 31.700 0.035 0.000 0.829 236 L N 3.175 124.413 121.223 0.026 0.000 2.313 236 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 236 L C 0.984 177.873 176.870 0.030 0.000 1.013 236 L CA -0.323 54.535 54.840 0.031 0.000 0.816 236 L CB 1.555 43.629 42.059 0.025 0.000 1.236 236 L HN 0.362 nan 8.230 nan 0.000 0.419 237 S N 2.178 117.901 115.700 0.039 0.000 2.617 237 S HA 0.222 4.692 4.470 -0.000 0.000 0.269 237 S C 1.012 175.631 174.600 0.032 0.000 1.292 237 S CA -0.230 57.995 58.200 0.041 0.000 1.010 237 S CB 0.636 63.868 63.200 0.054 0.000 0.944 237 S HN 0.649 nan 8.310 nan 0.000 0.536 238 N N 1.673 120.389 118.700 0.028 0.000 2.120 238 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 238 N C 1.731 177.242 175.510 0.001 0.000 1.024 238 N CA 1.651 54.704 53.050 0.005 0.000 0.852 238 N CB -0.149 38.341 38.487 0.006 0.000 1.003 238 N HN 0.799 nan 8.380 nan 0.000 0.424 239 E N 0.388 120.633 120.200 0.076 0.000 2.208 239 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 239 E C 1.817 178.548 176.600 0.218 0.000 0.988 239 E CA 0.467 56.983 56.400 0.193 0.000 0.828 239 E CB -0.525 29.376 29.700 0.334 0.000 0.763 239 E HN 0.319 nan 8.360 nan 0.000 0.478 240 L N 1.133 122.430 121.223 0.124 0.000 2.109 240 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 240 L C 0.977 177.894 176.870 0.078 0.000 1.086 240 L CA 1.307 56.208 54.840 0.102 0.000 0.760 240 L CB -0.345 41.743 42.059 0.049 0.000 0.910 240 L HN -0.143 nan 8.230 nan 0.000 0.437 244 C N 1.640 120.987 119.300 0.078 0.000 2.442 244 C HA -0.120 4.340 4.460 -0.000 0.000 0.279 244 C C 2.497 177.435 174.990 -0.086 0.000 1.237 244 C CA 2.208 61.186 59.018 -0.066 0.000 1.722 244 C CB -0.844 26.858 27.740 -0.064 0.000 2.056 244 C HN 0.730 nan 8.230 nan 0.000 0.469 245 E N 1.459 121.610 120.200 -0.082 0.000 2.049 245 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 245 E C 2.103 178.625 176.600 -0.130 0.000 1.007 245 E CA 1.870 58.212 56.400 -0.097 0.000 0.809 245 E CB -0.441 29.193 29.700 -0.109 0.000 0.749 245 E HN 0.591 nan 8.360 nan 0.000 0.450 246 K N -1.289 119.020 120.400 -0.151 0.000 2.063 246 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 246 K C 0.924 177.217 176.600 -0.512 0.000 1.048 246 K CA 1.510 57.631 56.287 -0.276 0.000 0.928 246 K CB -0.203 32.183 32.500 -0.191 0.000 0.713 246 K HN 0.238 nan 8.250 nan 0.000 0.442 247 Y N 0.177 120.310 120.300 -0.277 0.000 2.607 247 Y HA 0.301 4.851 4.550 -0.000 0.000 0.266 247 Y C 0.451 176.247 175.900 -0.173 0.000 1.178 247 Y CA -0.184 57.758 58.100 -0.264 0.000 1.226 247 Y CB 0.687 38.865 38.460 -0.470 0.000 1.144 247 Y HN 0.192 nan 8.280 nan 0.000 0.528 248 G N 2.076 110.832 108.800 -0.073 0.000 2.247 248 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 248 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 248 G C -0.185 174.718 174.900 0.006 0.000 0.852 248 G CA 0.364 45.443 45.100 -0.036 0.000 1.281 248 G HN 0.402 nan 8.290 nan 0.000 0.378 249 K N -0.007 120.390 120.400 -0.005 0.000 2.469 249 K HA 0.392 4.712 4.320 -0.000 0.000 0.268 249 K C -0.525 176.090 176.600 0.026 0.000 1.027 249 K CA -1.223 55.090 56.287 0.043 0.000 0.893 249 K CB 1.341 33.884 32.500 0.072 0.000 1.460 249 K HN 0.180 nan 8.250 nan 0.000 0.449 250 N N 2.292 121.049 118.700 0.096 0.000 2.462 250 N HA 0.165 4.905 4.740 -0.000 0.000 0.242 250 N C -1.755 173.823 175.510 0.114 0.000 1.010 250 N CA -2.127 50.980 53.050 0.095 0.000 0.939 250 N CB 1.031 39.591 38.487 0.121 0.000 1.127 250 N HN 0.201 nan 8.380 nan 0.000 0.509 251 P HA -0.242 nan 4.420 nan 0.000 0.216 251 P C 1.292 178.680 177.300 0.146 0.000 1.154 251 P CA 1.181 64.304 63.100 0.038 0.000 0.865 251 P CB 0.269 31.979 31.700 0.017 0.000 0.789 252 I N 0.565 121.212 120.570 0.129 0.000 2.226 252 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 252 I C 2.542 178.782 176.117 0.206 0.000 1.100 252 I CA 1.351 62.731 61.300 0.134 0.000 1.374 252 I CB -1.685 36.373 38.000 0.097 0.000 1.057 252 I HN 0.112 nan 8.210 nan 0.000 0.413 253 E N 0.307 120.669 120.200 0.271 0.000 2.209 253 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 253 E C 2.139 178.962 176.600 0.372 0.000 0.993 253 E CA 1.355 57.962 56.400 0.346 0.000 0.819 253 E CB 0.018 29.892 29.700 0.290 0.000 0.745 253 E HN 0.485 nan 8.360 nan 0.000 0.477 254 Y N -0.298 120.086 120.300 0.140 0.000 2.314 254 Y HA 0.055 4.605 4.550 -0.000 0.000 0.294 254 Y C 2.288 178.227 175.900 0.064 0.000 1.119 254 Y CA 0.875 59.039 58.100 0.106 0.000 1.179 254 Y CB -0.498 38.012 38.460 0.083 0.000 1.025 254 Y HN 0.078 nan 8.280 nan 0.000 0.541 255 A N -0.300 122.638 122.820 0.197 0.000 1.930 255 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 255 A C 2.126 179.695 177.584 -0.025 0.000 1.175 255 A CA 1.365 53.448 52.037 0.075 0.000 0.627 255 A CB -0.902 18.132 19.000 0.056 0.000 0.815 255 A HN 0.435 nan 8.150 nan 0.000 0.443 256 L N -2.646 118.541 121.223 -0.060 0.000 2.162 256 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 256 L C 0.532 177.030 176.870 -0.618 0.000 1.086 256 L CA 0.661 55.288 54.840 -0.354 0.000 0.778 256 L CB -0.065 41.748 42.059 -0.409 0.000 0.928 256 L HN 0.368 nan 8.230 nan 0.000 0.446 257 F N -0.934 118.997 119.950 -0.032 0.000 2.831 257 F HA 0.334 4.861 4.527 -0.000 0.000 0.355 257 F C 1.390 177.116 175.800 -0.124 0.000 1.341 257 F CA -0.451 57.505 58.000 -0.072 0.000 1.201 257 F CB 0.219 39.171 39.000 -0.079 0.000 1.058 257 F HN -0.173 nan 8.300 nan 0.000 0.514 258 G N -0.336 108.462 108.800 -0.003 0.000 2.985 258 G HA2 0.380 4.340 3.960 -0.000 0.000 0.209 258 G HA3 0.380 4.340 3.960 -0.000 0.000 0.209 258 G C 1.143 176.010 174.900 -0.055 0.000 1.165 258 G CA 0.395 45.467 45.100 -0.047 0.000 0.776 258 G HN 0.747 nan 8.290 nan 0.000 0.541 259 G N 0.512 109.286 108.800 -0.043 0.000 2.552 259 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 259 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 259 G C 0.055 174.890 174.900 -0.109 0.000 1.234 259 G CA 0.240 45.307 45.100 -0.054 0.000 0.944 259 G HN 0.770 nan 8.290 nan 0.000 0.568 260 E N 0.998 121.107 120.200 -0.151 0.000 2.299 260 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 260 E C 0.416 176.737 176.600 -0.465 0.000 1.043 260 E CA 0.708 56.905 56.400 -0.338 0.000 0.895 260 E CB 0.522 29.981 29.700 -0.402 0.000 1.011 260 E HN 0.377 nan 8.360 nan 0.000 0.432 261 D N 3.704 123.830 120.400 -0.456 0.000 2.500 261 D HA 0.004 4.644 4.640 -0.000 0.000 0.218 261 D C -0.360 175.849 176.300 -0.153 0.000 1.140 261 D CA 0.079 53.922 54.000 -0.262 0.000 0.830 261 D CB 0.123 40.875 40.800 -0.080 0.000 1.055 261 D HN 0.662 nan 8.370 nan 0.000 0.512 262 Y N 0.483 120.786 120.300 0.005 0.000 3.929 262 Y HA -0.257 4.293 4.550 -0.000 0.000 0.225 262 Y C 0.425 176.313 175.900 -0.021 0.000 1.200 262 Y CA 0.293 58.389 58.100 -0.007 0.000 1.791 262 Y CB -1.974 36.490 38.460 0.007 0.000 1.561 262 Y HN 0.002 nan 8.280 nan 0.000 0.657 263 Q N 0.436 120.261 119.800 0.041 0.000 2.297 263 Q HA 0.689 5.029 4.340 -0.000 0.000 0.268 263 Q C 0.093 176.080 176.000 -0.022 0.000 1.045 263 Q CA -0.986 54.816 55.803 -0.001 0.000 0.861 263 Q CB 2.104 30.847 28.738 0.008 0.000 1.344 263 Q HN 0.364 nan 8.270 nan 0.000 0.452 264 L N 1.507 122.694 121.223 -0.060 0.000 2.350 264 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 264 L C -0.287 176.702 176.870 0.198 0.000 1.099 264 L CA -0.797 54.055 54.840 0.021 0.000 0.808 264 L CB 0.614 42.604 42.059 -0.114 0.000 1.149 264 L HN 0.312 nan 8.230 nan 0.000 0.442 265 L N 4.825 126.177 121.223 0.215 0.000 2.377 265 L HA 0.546 4.886 4.340 -0.000 0.000 0.270 265 L C -0.832 176.207 176.870 0.281 0.000 0.991 265 L CA -0.096 54.852 54.840 0.180 0.000 0.851 265 L CB 0.761 42.855 42.059 0.059 0.000 1.218 265 L HN 0.420 nan 8.230 nan 0.000 0.420 266 F N 1.249 121.244 119.950 0.074 0.000 2.664 266 F HA 0.982 5.509 4.527 -0.000 0.000 0.329 266 F C -0.340 175.527 175.800 0.112 0.000 1.090 266 F CA -0.459 57.595 58.000 0.090 0.000 0.978 266 F CB 1.918 40.991 39.000 0.122 0.000 1.378 266 F HN 0.450 nan 8.300 nan 0.000 0.495 267 T N -0.706 113.962 114.554 0.191 0.000 2.916 267 T HA 0.775 5.125 4.350 -0.000 0.000 0.305 267 T C -1.518 173.334 174.700 0.254 0.000 1.119 267 T CA -0.490 61.667 62.100 0.094 0.000 1.008 267 T CB 1.824 70.741 68.868 0.081 0.000 1.129 267 T HN 1.549 nan 8.240 nan 0.000 0.480 268 H N -0.924 118.335 119.070 0.315 0.000 2.951 268 H HA 0.604 5.159 4.556 -0.000 0.000 0.292 268 H C -3.506 171.994 175.328 0.286 0.000 1.412 268 H CA -1.649 54.563 56.048 0.273 0.000 1.206 268 H CB -0.356 29.573 29.762 0.279 0.000 1.862 268 H HN 0.553 nan 8.280 nan 0.000 0.502 269 P HA -0.017 nan 4.420 nan 0.000 0.266 269 P C 0.431 177.997 177.300 0.444 0.000 1.195 269 P CA -0.003 63.289 63.100 0.320 0.000 0.768 269 P CB 1.341 33.143 31.700 0.171 0.000 0.838 270 K N 3.126 123.749 120.400 0.373 0.000 2.152 270 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 270 K C 1.600 178.442 176.600 0.403 0.000 1.048 270 K CA 1.913 58.479 56.287 0.464 0.000 0.933 270 K CB -0.123 32.552 32.500 0.291 0.000 0.721 270 K HN 0.440 nan 8.250 nan 0.000 0.447 271 E N 0.053 120.371 120.200 0.197 0.000 2.219 271 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 271 E C 0.932 177.431 176.600 -0.170 0.000 0.998 271 E CA 1.016 57.436 56.400 0.033 0.000 0.818 271 E CB -0.151 29.540 29.700 -0.014 0.000 0.741 271 E HN 0.154 nan 8.360 nan 0.000 0.477 272 R N 1.573 121.970 120.500 -0.172 0.000 3.541 272 R HA 0.092 4.432 4.340 -0.000 0.000 0.277 272 R C -0.457 175.675 176.300 -0.279 0.000 1.539 272 R CA -0.242 55.553 56.100 -0.508 0.000 1.338 272 R CB -0.116 29.582 30.300 -1.002 0.000 1.343 272 R HN 0.309 nan 8.270 nan 0.000 0.623 273 W N -0.054 121.181 121.300 -0.110 0.000 2.261 273 W HA 0.326 4.985 4.660 -0.000 0.000 0.323 273 W C -0.314 176.110 176.519 -0.159 0.000 1.243 273 W CA -0.961 56.318 57.345 -0.111 0.000 1.210 273 W CB 0.227 29.679 29.460 -0.014 0.000 1.149 273 W HN -0.009 nan 8.180 nan 0.000 0.562 274 N N 4.154 122.874 118.700 0.033 0.000 2.529 274 N HA 0.088 4.828 4.740 -0.000 0.000 0.278 274 N C -1.178 174.362 175.510 0.051 0.000 1.146 274 N CA -1.228 51.782 53.050 -0.066 0.000 0.980 274 N CB 1.930 40.316 38.487 -0.168 0.000 1.124 274 N HN 0.241 nan 8.380 nan 0.000 0.458 275 P HA 0.028 nan 4.420 nan 0.000 0.241 275 P C 0.245 177.254 177.300 -0.485 0.000 1.191 275 P CA 0.887 63.792 63.100 -0.326 0.000 0.771 275 P CB 0.053 31.334 31.700 -0.698 0.000 0.929 276 F N -1.141 118.829 119.950 0.034 0.000 2.789 276 F HA 0.266 4.793 4.527 -0.000 0.000 0.320 276 F C 1.222 177.003 175.800 -0.030 0.000 1.079 276 F CA -0.462 57.538 58.000 0.001 0.000 1.205 276 F CB 0.299 39.286 39.000 -0.023 0.000 1.046 276 F HN -0.324 nan 8.300 nan 0.000 0.586 277 L N 1.794 123.054 121.223 0.061 0.000 2.312 277 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 277 L C -0.144 176.768 176.870 0.070 0.000 1.070 277 L CA -1.016 53.795 54.840 -0.047 0.000 0.805 277 L CB 0.581 42.381 42.059 -0.433 0.000 1.174 277 L HN 0.074 nan 8.230 nan 0.000 0.434 281 E N 3.034 123.184 120.200 -0.083 0.000 2.316 281 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 281 E C 0.665 177.072 176.600 -0.322 0.000 1.029 281 E CA -0.327 55.740 56.400 -0.555 0.000 0.871 281 E CB 0.506 29.797 29.700 -0.681 0.000 1.022 281 E HN 0.747 nan 8.360 nan 0.000 0.418 282 I N 0.985 121.357 120.570 -0.331 0.000 4.288 282 I HA 0.496 4.666 4.170 -0.000 0.000 0.331 282 I C 0.600 176.609 176.117 -0.179 0.000 1.322 282 I CA -0.268 60.914 61.300 -0.197 0.000 1.149 282 I CB 0.970 38.884 38.000 -0.143 0.000 1.112 282 I HN 0.472 nan 8.210 nan 0.000 0.403 283 G N 1.224 109.885 108.800 -0.233 0.000 2.494 283 G HA2 0.604 4.564 3.960 -0.000 0.000 0.308 283 G HA3 0.604 4.564 3.960 -0.000 0.000 0.308 283 G C -1.608 173.182 174.900 -0.183 0.000 1.263 283 G CA -1.037 43.964 45.100 -0.164 0.000 0.840 283 G HN 0.108 nan 8.290 nan 0.000 0.479 284 R N -1.177 119.255 120.500 -0.115 0.000 2.808 284 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 284 R C -1.453 174.815 176.300 -0.054 0.000 0.995 284 R CA -0.830 55.213 56.100 -0.094 0.000 0.917 284 R CB 2.544 32.801 30.300 -0.072 0.000 1.217 284 R HN 0.324 nan 8.270 nan 0.000 0.471 285 V N 1.963 121.855 119.914 -0.035 0.000 2.427 285 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 285 V C 0.016 176.106 176.094 -0.006 0.000 1.034 285 V CA -0.112 62.183 62.300 -0.008 0.000 0.893 285 V CB 1.321 33.149 31.823 0.009 0.000 0.982 285 V HN 0.771 nan 8.190 nan 0.000 0.452 286 E N 1.932 122.129 120.200 -0.006 0.000 2.408 286 E HA 0.361 4.710 4.350 -0.000 0.000 0.266 286 E C 0.011 176.604 176.600 -0.011 0.000 1.025 286 E CA -0.903 55.489 56.400 -0.014 0.000 0.881 286 E CB 1.533 31.211 29.700 -0.037 0.000 1.660 286 E HN 0.700 nan 8.360 nan 0.000 0.458 287 E N 0.035 120.222 120.200 -0.022 0.000 3.674 287 E HA -0.303 4.047 4.350 -0.000 0.000 0.483 287 E C 0.317 176.916 176.600 -0.002 0.000 1.679 287 E CA 1.727 58.114 56.400 -0.021 0.000 1.353 287 E CB -0.565 29.105 29.700 -0.050 0.000 1.182 287 E HN 0.569 nan 8.360 nan 0.000 0.367 288 G N -1.493 107.309 108.800 0.003 0.000 2.519 288 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 288 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 288 G C -0.628 174.304 174.900 0.054 0.000 1.507 288 G CA 0.068 45.184 45.100 0.027 0.000 0.806 288 G HN 0.354 nan 8.290 nan 0.000 0.523 289 E N -1.351 118.888 120.200 0.067 0.000 3.791 289 E HA -0.179 4.171 4.350 -0.000 0.000 0.159 289 E C 0.887 177.554 176.600 0.112 0.000 0.972 289 E CA 1.097 57.547 56.400 0.084 0.000 2.734 289 E CB -1.558 28.195 29.700 0.089 0.000 1.524 289 E HN 1.627 nan 8.360 nan 0.000 0.614 290 G N 0.766 109.698 108.800 0.221 0.000 2.818 290 G HA2 0.600 4.560 3.960 -0.000 0.000 0.286 290 G HA3 0.600 4.560 3.960 -0.000 0.000 0.286 290 G C -0.831 174.219 174.900 0.249 0.000 1.364 290 G CA -0.128 45.081 45.100 0.181 0.000 0.938 290 G HN 0.112 nan 8.290 nan 0.000 0.490 291 V N 0.103 120.002 119.914 -0.024 0.000 2.481 291 V HA 0.638 4.758 4.120 -0.000 0.000 0.286 291 V C -0.940 174.984 176.094 -0.284 0.000 1.042 291 V CA -0.276 62.023 62.300 -0.001 0.000 0.928 291 V CB 0.853 32.645 31.823 -0.052 0.000 0.986 291 V HN 0.458 nan 8.190 nan 0.000 0.462 292 F N 2.426 122.363 119.950 -0.021 0.000 2.565 292 F HA 0.713 5.240 4.527 -0.000 0.000 0.313 292 F C -0.200 175.585 175.800 -0.025 0.000 1.091 292 F CA -0.907 57.083 58.000 -0.016 0.000 0.915 292 F CB 2.180 41.172 39.000 -0.014 0.000 1.208 292 F HN 0.145 nan 8.300 nan 0.000 0.453 293 V N 1.570 121.549 119.914 0.108 0.000 2.487 293 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 293 V C -0.609 175.529 176.094 0.073 0.000 1.028 293 V CA -1.089 61.245 62.300 0.056 0.000 0.860 293 V CB 1.502 33.333 31.823 0.013 0.000 0.991 293 V HN 0.819 nan 8.190 nan 0.000 0.427 294 D N 3.765 124.197 120.400 0.052 0.000 2.931 294 D HA -0.207 4.433 4.640 -0.000 0.000 0.228 294 D C 1.335 177.673 176.300 0.063 0.000 1.180 294 D CA 2.391 56.417 54.000 0.044 0.000 0.784 294 D CB -0.979 39.844 40.800 0.037 0.000 1.093 294 D HN 1.406 nan 8.370 nan 0.000 0.421 295 G N -2.399 106.462 108.800 0.103 0.000 2.254 295 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.225 295 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.225 295 G C 0.483 175.523 174.900 0.233 0.000 1.003 295 G CA 0.671 45.845 45.100 0.122 0.000 0.622 295 G HN 0.964 nan 8.290 nan 0.000 0.507 296 K N 1.315 121.832 120.400 0.194 0.000 2.234 296 K HA 0.762 5.082 4.320 -0.000 0.000 0.277 296 K C 0.420 177.067 176.600 0.078 0.000 1.038 296 K CA 0.186 56.576 56.287 0.172 0.000 0.888 296 K CB 0.826 33.377 32.500 0.085 0.000 1.091 296 K HN 0.655 nan 8.250 nan 0.000 0.467 297 K N 0.969 121.333 120.400 -0.060 0.000 2.542 297 K HA 0.211 4.531 4.320 -0.000 0.000 0.276 297 K C -0.727 175.679 176.600 -0.323 0.000 0.963 297 K CA 0.297 56.165 56.287 -0.698 0.000 0.975 297 K CB 0.265 32.404 32.500 -0.601 0.000 0.901 297 K HN 0.408 nan 8.250 nan 0.000 0.506 298 V N 1.084 120.795 119.914 -0.339 0.000 2.851 298 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 298 V C -0.734 175.304 176.094 -0.094 0.000 1.129 298 V CA -0.666 61.561 62.300 -0.123 0.000 0.932 298 V CB 1.521 33.315 31.823 -0.049 0.000 1.024 298 V HN 0.940 nan 8.190 nan 0.000 0.426 299 E N 3.456 123.659 120.200 0.006 0.000 2.343 299 E HA 0.874 5.224 4.350 -0.000 0.000 0.270 299 E C -2.720 173.971 176.600 0.152 0.000 0.895 299 E CA -1.705 54.713 56.400 0.031 0.000 0.767 299 E CB 1.312 31.007 29.700 -0.008 0.000 1.248 299 E HN 0.677 nan 8.360 nan 0.000 0.440 300 P HA 0.000 nan 4.420 nan 0.000 0.216 300 P CA 0.000 63.245 63.100 0.242 0.000 0.800 300 P CB 0.000 31.790 31.700 0.149 0.000 0.726