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 3er3_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.683 174.600 0.138 0.000 1.055 -2 S CA 0.000 58.250 58.200 0.084 0.000 1.107 -2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 -1 T N -0.230 114.409 114.554 0.142 0.000 2.883 -1 T HA 0.953 5.287 4.350 -0.027 0.000 0.296 -1 T C 0.137 174.987 174.700 0.249 0.000 1.117 -1 T CA -0.496 61.746 62.100 0.236 0.000 1.006 -1 T CB 1.355 70.305 68.868 0.137 0.000 1.191 -1 T HN 1.715 nan 8.240 nan 0.000 0.508 0 G N -0.667 108.370 108.800 0.394 0.000 2.660 0 G HA2 0.649 4.593 3.960 -0.027 0.000 0.294 0 G HA3 0.649 4.593 3.960 -0.027 0.000 0.294 0 G C -1.440 173.761 174.900 0.502 0.000 1.369 0 G CA -0.856 44.464 45.100 0.367 0.000 0.912 0 G HN 1.002 nan 8.290 nan 0.000 0.479 1 S N -1.023 114.905 115.700 0.380 0.000 2.652 1 S HA 0.711 5.165 4.470 -0.027 0.000 0.273 1 S C -0.777 173.975 174.600 0.253 0.000 1.172 1 S CA 0.150 58.575 58.200 0.375 0.000 1.009 1 S CB 0.758 64.182 63.200 0.373 0.000 1.094 1 S HN 1.928 nan 8.310 nan 0.000 0.471 2 A N 3.508 126.476 122.820 0.247 0.000 2.393 2 A HA 0.767 5.071 4.320 -0.027 0.000 0.306 2 A C -0.072 177.573 177.584 0.103 0.000 1.050 2 A CA -0.651 51.476 52.037 0.151 0.000 0.724 2 A CB 1.438 20.522 19.000 0.141 0.000 1.248 2 A HN 0.670 nan 8.150 nan 0.000 0.424 3 T N 2.063 116.650 114.554 0.055 0.000 2.870 3 T HA 0.407 4.741 4.350 -0.027 0.000 0.300 3 T C 0.354 175.052 174.700 -0.004 0.000 0.989 3 T CA 0.704 62.820 62.100 0.026 0.000 1.139 3 T CB 0.530 69.412 68.868 0.024 0.000 0.920 3 T HN 0.724 nan 8.240 nan 0.000 0.537 4 T N 2.800 117.354 114.554 -0.001 0.000 2.856 4 T HA 0.593 4.927 4.350 -0.027 0.000 0.283 4 T C -0.664 174.098 174.700 0.103 0.000 1.008 4 T CA -0.503 61.608 62.100 0.019 0.000 0.997 4 T CB 0.970 69.878 68.868 0.067 0.000 0.992 4 T HN 0.568 nan 8.240 nan 0.000 0.454 5 T N 6.559 121.188 114.554 0.125 0.000 2.886 5 T HA 0.570 4.904 4.350 -0.027 0.000 0.292 5 T C -2.818 171.895 174.700 0.021 0.000 1.012 5 T CA -1.131 61.024 62.100 0.091 0.000 0.982 5 T CB 1.955 70.833 68.868 0.016 0.000 1.018 5 T HN 0.456 nan 8.240 nan 0.000 0.451 6 P HA 0.231 nan 4.420 nan 0.000 0.276 6 P C 1.055 178.240 177.300 -0.192 0.000 1.230 6 P CA -0.449 62.434 63.100 -0.363 0.000 0.776 6 P CB 0.550 32.027 31.700 -0.372 0.000 0.888 7 I N -0.122 120.340 120.570 -0.180 0.000 3.001 7 I HA -0.012 4.142 4.170 -0.027 0.000 0.268 7 I C -0.160 175.899 176.117 -0.097 0.000 1.267 7 I CA 0.718 61.955 61.300 -0.106 0.000 1.472 7 I CB -0.452 37.501 38.000 -0.078 0.000 1.089 7 I HN 0.213 nan 8.210 nan 0.000 0.468 8 D N -0.638 119.690 120.400 -0.120 0.000 2.692 8 D HA 0.100 4.724 4.640 -0.027 0.000 0.290 8 D C 0.437 176.658 176.300 -0.131 0.000 1.281 8 D CA -0.045 53.891 54.000 -0.107 0.000 0.804 8 D CB 0.732 41.480 40.800 -0.086 0.000 1.331 8 D HN -0.057 nan 8.370 nan 0.000 0.432 9 S N -0.849 114.765 115.700 -0.144 0.000 2.555 9 S HA -0.005 4.449 4.470 -0.027 0.000 0.230 9 S C 1.420 175.867 174.600 -0.255 0.000 0.978 9 S CA 0.250 58.323 58.200 -0.212 0.000 0.934 9 S CB -0.512 62.550 63.200 -0.229 0.000 0.766 9 S HN 0.505 nan 8.310 nan 0.000 0.533 10 L N 0.476 121.585 121.223 -0.190 0.000 2.585 10 L HA 0.207 4.531 4.340 -0.027 0.000 0.226 10 L C -0.171 176.530 176.870 -0.281 0.000 1.113 10 L CA 0.072 54.752 54.840 -0.267 0.000 0.876 10 L CB -0.399 41.498 42.059 -0.269 0.000 1.072 10 L HN 0.135 nan 8.230 nan 0.000 0.468 11 D N 0.183 120.475 120.400 -0.180 0.000 2.800 11 D HA -0.208 4.415 4.640 -0.027 0.000 0.232 11 D C 0.861 177.085 176.300 -0.127 0.000 1.137 11 D CA 0.679 54.513 54.000 -0.277 0.000 0.718 11 D CB -0.788 39.854 40.800 -0.264 0.000 1.084 11 D HN 0.246 nan 8.370 nan 0.000 0.432 12 D N -0.745 119.629 120.400 -0.044 0.000 2.123 12 D HA -0.014 4.610 4.640 -0.027 0.000 0.196 12 D C 1.031 177.369 176.300 0.064 0.000 0.992 12 D CA 1.936 56.011 54.000 0.125 0.000 0.833 12 D CB 0.233 41.084 40.800 0.086 0.000 0.954 12 D HN 0.544 nan 8.370 nan 0.000 0.455 13 A N -1.367 121.396 122.820 -0.096 0.000 2.602 13 A HA 0.578 4.882 4.320 -0.027 0.000 0.290 13 A C -1.830 175.596 177.584 -0.263 0.000 1.114 13 A CA -0.689 51.326 52.037 -0.036 0.000 0.683 13 A CB 0.760 19.788 19.000 0.047 0.000 1.281 13 A HN 0.028 nan 8.150 nan 0.000 0.416 14 Y N 0.055 120.387 120.300 0.053 0.000 2.393 14 Y HA 0.605 5.139 4.550 -0.028 0.000 0.341 14 Y C 0.361 176.252 175.900 -0.014 0.000 0.988 14 Y CA -0.579 57.534 58.100 0.022 0.000 1.078 14 Y CB 1.670 40.161 38.460 0.051 0.000 1.203 14 Y HN 0.693 nan 8.280 nan 0.000 0.453 15 I N -0.426 120.183 120.570 0.065 0.000 2.525 15 I HA 0.822 4.976 4.170 -0.027 0.000 0.301 15 I C -0.637 175.418 176.117 -0.103 0.000 0.992 15 I CA -0.550 60.737 61.300 -0.022 0.000 1.162 15 I CB 2.095 40.075 38.000 -0.032 0.000 1.332 15 I HN 0.432 nan 8.210 nan 0.000 0.458 16 T N 4.870 119.291 114.554 -0.221 0.000 2.879 16 T HA 0.453 4.787 4.350 -0.027 0.000 0.290 16 T C -2.762 171.849 174.700 -0.149 0.000 0.993 16 T CA -1.121 60.782 62.100 -0.328 0.000 0.975 16 T CB 1.843 70.085 68.868 -1.044 0.000 0.981 16 T HN 0.493 nan 8.240 nan 0.000 0.439 17 P HA 0.353 nan 4.420 nan 0.000 0.271 17 P C -0.965 176.313 177.300 -0.036 0.000 1.216 17 P CA -0.340 62.731 63.100 -0.049 0.000 0.771 17 P CB 0.621 32.300 31.700 -0.036 0.000 0.864 18 V N 4.001 123.885 119.914 -0.050 0.000 2.604 18 V HA 0.303 4.407 4.120 -0.027 0.000 0.305 18 V C 0.030 176.066 176.094 -0.097 0.000 1.043 18 V CA -0.677 61.565 62.300 -0.097 0.000 0.888 18 V CB 1.712 33.442 31.823 -0.155 0.000 0.995 18 V HN 0.352 nan 8.190 nan 0.000 0.429 19 Q N 3.653 123.393 119.800 -0.099 0.000 2.360 19 Q HA 0.633 4.957 4.340 -0.027 0.000 0.254 19 Q C -0.875 175.074 176.000 -0.086 0.000 0.975 19 Q CA 0.269 56.032 55.803 -0.067 0.000 0.912 19 Q CB 1.267 29.982 28.738 -0.038 0.000 1.212 19 Q HN 0.662 nan 8.270 nan 0.000 0.452 20 I N 1.924 122.447 120.570 -0.077 0.000 2.404 20 I HA 0.797 4.951 4.170 -0.027 0.000 0.293 20 I C 0.649 176.784 176.117 0.030 0.000 0.992 20 I CA -0.515 60.722 61.300 -0.105 0.000 1.149 20 I CB 1.738 39.543 38.000 -0.324 0.000 1.315 20 I HN 0.683 nan 8.210 nan 0.000 0.446 21 G N 4.027 112.858 108.800 0.052 0.000 2.631 21 G HA2 -0.080 3.864 3.960 -0.027 0.000 0.504 21 G HA3 -0.080 3.864 3.960 -0.027 0.000 0.504 21 G C -0.721 174.218 174.900 0.065 0.000 1.306 21 G CA -0.854 44.319 45.100 0.122 0.000 0.897 21 G HN 0.615 nan 8.290 nan 0.000 0.520 22 T N 3.015 117.603 114.554 0.056 0.000 2.937 22 T HA 0.693 5.027 4.350 -0.027 0.000 0.297 22 T C -2.428 172.286 174.700 0.024 0.000 0.991 22 T CA -0.480 61.640 62.100 0.034 0.000 0.990 22 T CB 2.794 71.680 68.868 0.030 0.000 0.991 22 T HN 0.643 nan 8.240 nan 0.000 0.440 23 P HA 0.440 nan 4.420 nan 0.000 0.277 23 P C -0.767 176.549 177.300 0.026 0.000 1.276 23 P CA -0.634 62.478 63.100 0.020 0.000 0.788 23 P CB 0.499 32.207 31.700 0.013 0.000 1.114 24 A N 0.633 123.466 122.820 0.022 0.000 2.409 24 A HA 0.202 4.506 4.320 -0.027 0.000 0.262 24 A C 0.104 177.705 177.584 0.029 0.000 1.113 24 A CA -0.169 51.882 52.037 0.024 0.000 0.790 24 A CB -0.460 18.547 19.000 0.011 0.000 1.046 24 A HN 0.457 nan 8.150 nan 0.000 0.496 25 Q N 1.334 121.162 119.800 0.047 0.000 2.314 25 Q HA 0.367 4.691 4.340 -0.027 0.000 0.259 25 Q C -0.772 175.244 176.000 0.028 0.000 0.951 25 Q CA -0.132 55.705 55.803 0.057 0.000 0.909 25 Q CB 1.616 30.433 28.738 0.131 0.000 1.236 25 Q HN 0.680 nan 8.270 nan 0.000 0.444 26 T N 3.935 118.496 114.554 0.013 0.000 2.753 26 T HA 0.433 4.767 4.350 -0.027 0.000 0.297 26 T C -0.694 173.998 174.700 -0.014 0.000 0.981 26 T CA -0.371 61.723 62.100 -0.010 0.000 0.956 26 T CB 0.201 69.063 68.868 -0.010 0.000 0.936 26 T HN 0.209 nan 8.240 nan 0.000 0.463 27 L N 3.810 125.014 121.223 -0.032 0.000 2.319 27 L HA 0.486 4.810 4.340 -0.027 0.000 0.267 27 L C 0.355 177.195 176.870 -0.051 0.000 1.011 27 L CA -0.543 54.275 54.840 -0.036 0.000 0.818 27 L CB 1.502 43.538 42.059 -0.039 0.000 1.316 27 L HN 0.532 nan 8.230 nan 0.000 0.432 28 N N 1.762 120.429 118.700 -0.055 0.000 2.546 28 N HA 0.536 5.260 4.740 -0.027 0.000 0.238 28 N C -1.347 174.128 175.510 -0.059 0.000 0.984 28 N CA -0.373 52.644 53.050 -0.055 0.000 0.935 28 N CB 0.724 39.178 38.487 -0.055 0.000 1.122 28 N HN 0.319 nan 8.380 nan 0.000 0.510 29 L N 0.778 121.979 121.223 -0.036 0.000 2.325 29 L HA 0.367 4.691 4.340 -0.027 0.000 0.278 29 L C 0.116 177.018 176.870 0.053 0.000 1.023 29 L CA -0.922 53.899 54.840 -0.031 0.000 0.811 29 L CB 1.290 43.318 42.059 -0.052 0.000 1.249 29 L HN 0.377 nan 8.230 nan 0.000 0.431 30 D N 2.634 123.047 120.400 0.022 0.000 2.359 30 D HA 0.132 4.756 4.640 -0.027 0.000 0.250 30 D C -0.429 175.960 176.300 0.147 0.000 1.264 30 D CA 0.043 54.093 54.000 0.083 0.000 0.911 30 D CB 0.159 40.988 40.800 0.048 0.000 1.056 30 D HN 0.154 nan 8.370 nan 0.000 0.499 31 F N 2.529 122.354 119.950 -0.209 0.000 2.533 31 F HA 0.021 4.532 4.527 -0.027 0.000 0.378 31 F C 1.060 176.747 175.800 -0.189 0.000 1.070 31 F CA -0.361 57.437 58.000 -0.337 0.000 1.172 31 F CB 0.636 39.195 39.000 -0.736 0.000 1.085 31 F HN 0.217 nan 8.300 nan 0.000 0.552 32 D N 2.857 123.243 120.400 -0.023 0.000 2.420 32 D HA 0.089 4.713 4.640 -0.027 0.000 0.255 32 D C 0.700 177.044 176.300 0.074 0.000 1.185 32 D CA -0.511 53.529 54.000 0.067 0.000 0.904 32 D CB 1.028 41.893 40.800 0.108 0.000 1.102 32 D HN 0.485 nan 8.370 nan 0.000 0.534 33 T N -0.086 114.518 114.554 0.083 0.000 3.215 33 T HA 0.165 4.499 4.350 -0.027 0.000 0.254 33 T C 1.409 176.333 174.700 0.375 0.000 1.149 33 T CA 0.237 62.407 62.100 0.116 0.000 1.042 33 T CB 0.197 69.027 68.868 -0.062 0.000 0.966 33 T HN 0.301 nan 8.240 nan 0.000 0.534 34 G N 0.648 109.664 108.800 0.360 0.000 3.277 34 G HA2 0.460 4.404 3.960 -0.027 0.000 0.243 34 G HA3 0.460 4.404 3.960 -0.027 0.000 0.243 34 G C 0.229 175.469 174.900 0.566 0.000 1.107 34 G CA 0.111 45.502 45.100 0.485 0.000 0.771 34 G HN 0.766 nan 8.290 nan 0.000 0.544 35 S N -1.442 114.514 115.700 0.425 0.000 2.656 35 S HA 0.645 5.099 4.470 -0.027 0.000 0.273 35 S C -0.362 174.380 174.600 0.236 0.000 1.168 35 S CA -0.236 58.184 58.200 0.367 0.000 0.817 35 S CB 1.759 65.250 63.200 0.485 0.000 1.146 35 S HN 0.154 nan 8.310 nan 0.000 0.475 36 S N 0.069 115.875 115.700 0.177 0.000 2.901 36 S HA 0.427 4.881 4.470 -0.027 0.000 0.248 36 S C -1.581 173.056 174.600 0.060 0.000 1.021 36 S CA -0.570 57.691 58.200 0.103 0.000 1.090 36 S CB -0.259 62.998 63.200 0.095 0.000 1.039 36 S HN 0.673 nan 8.310 nan 0.000 0.514 37 D N 1.551 122.001 120.400 0.083 0.000 2.362 37 D HA 0.420 5.044 4.640 -0.027 0.000 0.247 37 D C -0.940 175.339 176.300 -0.036 0.000 1.050 37 D CA -0.363 53.636 54.000 -0.003 0.000 0.839 37 D CB 1.570 42.385 40.800 0.026 0.000 1.283 37 D HN 0.149 nan 8.370 nan 0.000 0.477 38 L N 4.629 125.766 121.223 -0.144 0.000 2.268 38 L HA 0.446 4.770 4.340 -0.027 0.000 0.289 38 L C -1.031 175.716 176.870 -0.205 0.000 1.064 38 L CA -0.523 54.204 54.840 -0.189 0.000 0.824 38 L CB 0.061 42.000 42.059 -0.199 0.000 1.202 38 L HN 0.459 nan 8.230 nan 0.000 0.433 39 W N 6.568 127.689 121.300 -0.300 0.000 2.819 39 W HA 0.705 5.349 4.660 -0.027 0.000 0.337 39 W C -1.954 174.521 176.519 -0.074 0.000 1.077 39 W CA -1.040 56.133 57.345 -0.287 0.000 1.226 39 W CB 1.170 30.375 29.460 -0.424 0.000 1.419 39 W HN 0.291 nan 8.180 nan 0.000 0.502 40 V N 0.550 120.659 119.914 0.324 0.000 2.971 40 V HA 0.559 4.663 4.120 -0.027 0.000 0.309 40 V C -0.772 175.589 176.094 0.444 0.000 1.130 40 V CA -1.291 61.125 62.300 0.192 0.000 0.964 40 V CB 1.742 33.619 31.823 0.091 0.000 1.029 40 V HN 0.501 nan 8.190 nan 0.000 0.427 41 F N 3.131 123.233 119.950 0.253 0.000 2.629 41 F HA 0.484 4.995 4.527 -0.027 0.000 0.377 41 F C 1.223 177.154 175.800 0.218 0.000 1.101 41 F CA 1.798 59.947 58.000 0.250 0.000 1.301 41 F CB 0.706 39.807 39.000 0.168 0.000 1.062 41 F HN 1.011 nan 8.300 nan 0.000 0.583 42 S N -0.201 115.694 115.700 0.325 0.000 2.638 42 S HA 0.367 4.821 4.470 -0.027 0.000 0.274 42 S C 0.632 175.315 174.600 0.138 0.000 1.157 42 S CA -0.248 58.088 58.200 0.227 0.000 0.826 42 S CB 1.211 64.557 63.200 0.242 0.000 1.139 42 S HN 0.616 nan 8.310 nan 0.000 0.474 43 S N 0.505 116.233 115.700 0.046 0.000 2.423 43 S HA -0.222 4.232 4.470 -0.027 0.000 0.238 43 S C 1.045 175.673 174.600 0.047 0.000 1.028 43 S CA 1.679 59.890 58.200 0.019 0.000 1.000 43 S CB -0.938 62.233 63.200 -0.048 0.000 0.797 43 S HN 0.821 nan 8.310 nan 0.000 0.487 44 E N 0.935 121.179 120.200 0.074 0.000 2.442 44 E HA 0.060 4.394 4.350 -0.027 0.000 0.195 44 E C -0.091 176.546 176.600 0.062 0.000 1.030 44 E CA 0.339 56.786 56.400 0.079 0.000 0.869 44 E CB -0.119 29.653 29.700 0.120 0.000 0.857 44 E HN 0.443 nan 8.360 nan 0.000 0.505 45 T N 2.801 117.400 114.554 0.075 0.000 2.834 45 T HA 0.043 4.377 4.350 -0.027 0.000 0.298 45 T C 0.416 175.145 174.700 0.049 0.000 0.966 45 T CA -0.143 61.983 62.100 0.044 0.000 1.141 45 T CB 0.752 69.653 68.868 0.055 0.000 0.905 45 T HN 0.207 nan 8.240 nan 0.000 0.535 46 T N 1.403 115.968 114.554 0.017 0.000 2.819 46 T HA 0.106 4.440 4.350 -0.027 0.000 0.282 46 T C 1.656 176.389 174.700 0.056 0.000 1.013 46 T CA -0.247 61.868 62.100 0.026 0.000 1.159 46 T CB 0.376 69.248 68.868 0.007 0.000 1.007 46 T HN 0.661 nan 8.240 nan 0.000 0.514 47 A N 3.953 126.806 122.820 0.055 0.000 1.892 47 A HA -0.108 4.196 4.320 -0.027 0.000 0.218 47 A C 2.669 180.299 177.584 0.076 0.000 1.188 47 A CA 2.271 54.349 52.037 0.067 0.000 0.631 47 A CB -1.406 17.623 19.000 0.048 0.000 0.822 47 A HN 1.537 nan 8.150 nan 0.000 0.447 48 S N -0.855 114.881 115.700 0.060 0.000 2.603 48 S HA -0.006 4.448 4.470 -0.027 0.000 0.229 48 S C 1.166 175.815 174.600 0.082 0.000 0.972 48 S CA 1.124 59.360 58.200 0.060 0.000 0.935 48 S CB -0.253 62.972 63.200 0.042 0.000 0.769 48 S HN 0.665 nan 8.310 nan 0.000 0.536 49 E N 0.385 120.647 120.200 0.102 0.000 2.473 49 E HA 0.183 4.517 4.350 -0.027 0.000 0.204 49 E C 0.305 177.058 176.600 0.256 0.000 0.994 49 E CA 0.044 56.528 56.400 0.140 0.000 0.945 49 E CB 1.275 31.028 29.700 0.089 0.000 0.990 49 E HN 0.523 nan 8.360 nan 0.000 0.493 50 V N 0.347 120.410 119.914 0.249 0.000 2.481 50 V HA 0.346 4.450 4.120 -0.027 0.000 0.286 50 V C -1.031 175.170 176.094 0.178 0.000 1.042 50 V CA -0.225 62.276 62.300 0.336 0.000 0.928 50 V CB 1.689 33.709 31.823 0.327 0.000 0.986 50 V HN -0.061 nan 8.190 nan 0.000 0.462 51 D N 3.488 123.959 120.400 0.118 0.000 2.945 51 D HA 0.588 5.212 4.640 -0.027 0.000 0.340 51 D C 0.708 176.990 176.300 -0.029 0.000 1.240 51 D CA 0.862 54.891 54.000 0.047 0.000 0.749 51 D CB 0.515 41.359 40.800 0.073 0.000 1.217 51 D HN 1.257 nan 8.370 nan 0.000 0.514 52 G N 0.758 109.534 108.800 -0.040 0.000 2.234 52 G HA2 -0.305 3.639 3.960 -0.027 0.000 0.235 52 G HA3 -0.305 3.639 3.960 -0.027 0.000 0.235 52 G C 0.488 175.321 174.900 -0.113 0.000 0.997 52 G CA -0.360 44.704 45.100 -0.060 0.000 0.623 52 G HN 0.374 nan 8.290 nan 0.000 0.514 53 Q N 1.358 121.032 119.800 -0.210 0.000 2.421 53 Q HA 0.548 4.872 4.340 -0.027 0.000 0.255 53 Q C 0.497 176.403 176.000 -0.158 0.000 1.013 53 Q CA 0.854 56.459 55.803 -0.330 0.000 0.895 53 Q CB 0.628 28.838 28.738 -0.879 0.000 1.271 53 Q HN 0.263 nan 8.270 nan 0.000 0.460 54 T N 2.763 117.248 114.554 -0.115 0.000 2.845 54 T HA 0.559 4.893 4.350 -0.027 0.000 0.288 54 T C 0.089 174.818 174.700 0.049 0.000 0.980 54 T CA -0.593 61.494 62.100 -0.022 0.000 1.071 54 T CB 0.198 69.056 68.868 -0.018 0.000 0.941 54 T HN 0.469 nan 8.240 nan 0.000 0.487 55 I N 0.367 120.993 120.570 0.093 0.000 2.693 55 I HA 0.560 4.714 4.170 -0.027 0.000 0.303 55 I C -0.908 175.306 176.117 0.162 0.000 1.025 55 I CA -1.505 59.897 61.300 0.170 0.000 1.086 55 I CB 1.744 39.843 38.000 0.164 0.000 1.268 55 I HN 0.618 nan 8.210 nan 0.000 0.440 56 Y N 3.246 123.579 120.300 0.054 0.000 2.454 56 Y HA 0.392 4.926 4.550 -0.026 0.000 0.345 56 Y C -0.488 175.394 175.900 -0.030 0.000 0.970 56 Y CA -0.307 57.794 58.100 0.002 0.000 1.204 56 Y CB 0.966 39.426 38.460 -0.000 0.000 1.122 56 Y HN 0.610 nan 8.280 nan 0.000 0.514 57 T N 9.788 124.108 114.554 -0.389 0.000 2.811 57 T HA 0.162 4.496 4.350 -0.027 0.000 0.309 57 T C -1.854 172.414 174.700 -0.721 0.000 1.005 57 T CA -1.363 60.461 62.100 -0.461 0.000 0.955 57 T CB 1.002 69.744 68.868 -0.211 0.000 0.970 57 T HN 0.559 nan 8.240 nan 0.000 0.496 58 P HA -0.119 nan 4.420 nan 0.000 0.219 58 P C 1.526 178.546 177.300 -0.467 0.000 1.146 58 P CA 0.837 63.327 63.100 -1.017 0.000 0.808 58 P CB 0.055 30.930 31.700 -1.374 0.000 0.779 59 S N -1.506 114.001 115.700 -0.322 0.000 2.527 59 S HA 0.076 4.530 4.470 -0.027 0.000 0.222 59 S C 1.599 176.130 174.600 -0.114 0.000 0.985 59 S CA 0.375 58.482 58.200 -0.154 0.000 0.921 59 S CB -0.545 62.597 63.200 -0.097 0.000 0.772 59 S HN 0.139 nan 8.310 nan 0.000 0.529 60 K N 1.337 121.652 120.400 -0.142 0.000 2.404 60 K HA 0.235 4.539 4.320 -0.027 0.000 0.194 60 K C 0.252 176.814 176.600 -0.064 0.000 1.023 60 K CA -0.023 56.212 56.287 -0.086 0.000 1.094 60 K CB 0.373 32.825 32.500 -0.080 0.000 0.841 60 K HN 0.290 nan 8.250 nan 0.000 0.523 61 S N 1.353 117.004 115.700 -0.081 0.000 2.420 61 S HA 0.038 4.492 4.470 -0.027 0.000 0.313 61 S C 0.691 175.290 174.600 -0.002 0.000 1.079 61 S CA -0.751 57.439 58.200 -0.017 0.000 1.104 61 S CB 0.874 64.093 63.200 0.032 0.000 0.969 61 S HN 0.319 nan 8.310 nan 0.000 0.471 62 T N 3.175 117.735 114.554 0.010 0.000 3.865 62 T HA 0.382 4.716 4.350 -0.027 0.000 0.259 62 T C 0.839 175.557 174.700 0.030 0.000 1.143 62 T CA 0.214 62.324 62.100 0.016 0.000 0.975 62 T CB -1.794 67.083 68.868 0.015 0.000 1.058 62 T HN 1.664 nan 8.240 nan 0.000 0.599 63 A N 0.559 123.434 122.820 0.091 0.000 2.923 63 A HA -0.052 4.252 4.320 -0.027 0.000 0.668 63 A C 0.032 177.724 177.584 0.181 0.000 1.313 63 A CA 0.453 52.581 52.037 0.151 0.000 1.501 63 A CB -0.623 18.423 19.000 0.077 0.000 3.124 63 A HN 0.761 nan 8.150 nan 0.000 0.572 64 K N 1.181 121.741 120.400 0.266 0.000 2.535 64 K HA 0.495 4.799 4.320 -0.027 0.000 0.251 64 K C -0.773 175.956 176.600 0.215 0.000 0.942 64 K CA -0.832 55.582 56.287 0.212 0.000 0.798 64 K CB 2.109 34.676 32.500 0.112 0.000 1.267 64 K HN 0.664 nan 8.250 nan 0.000 0.434 65 L N 3.781 125.066 121.223 0.104 0.000 2.534 65 L HA 0.056 4.380 4.340 -0.027 0.000 0.271 65 L C -0.256 176.541 176.870 -0.120 0.000 1.178 65 L CA -0.200 54.529 54.840 -0.186 0.000 0.907 65 L CB 0.238 42.227 42.059 -0.118 0.000 1.164 65 L HN 0.530 nan 8.230 nan 0.000 0.482 66 L N 5.198 126.321 121.223 -0.167 0.000 2.375 66 L HA 0.131 4.455 4.340 -0.027 0.000 0.276 66 L C 0.630 177.452 176.870 -0.079 0.000 1.162 66 L CA 0.343 55.134 54.840 -0.081 0.000 0.991 66 L CB 0.590 42.617 42.059 -0.054 0.000 1.315 66 L HN 0.563 nan 8.230 nan 0.000 0.431 67 S N 3.850 119.515 115.700 -0.058 0.000 3.480 67 S HA 0.158 4.612 4.470 -0.027 0.000 0.411 67 S C 1.346 175.927 174.600 -0.033 0.000 1.164 67 S CA 1.093 59.267 58.200 -0.043 0.000 1.084 67 S CB -0.516 62.670 63.200 -0.025 0.000 0.759 67 S HN 1.153 nan 8.310 nan 0.000 0.515 68 G N 2.553 111.333 108.800 -0.033 0.000 2.179 68 G HA2 -0.179 3.765 3.960 -0.027 0.000 0.260 68 G HA3 -0.179 3.765 3.960 -0.027 0.000 0.260 68 G C 0.119 175.013 174.900 -0.011 0.000 0.977 68 G CA 0.057 45.144 45.100 -0.021 0.000 0.641 68 G HN 1.301 nan 8.290 nan 0.000 0.533 69 A N 0.480 123.294 122.820 -0.010 0.000 2.289 69 A HA 0.852 5.156 4.320 -0.027 0.000 0.298 69 A C 0.565 178.181 177.584 0.054 0.000 1.208 69 A CA 0.962 53.010 52.037 0.018 0.000 0.845 69 A CB 0.750 19.758 19.000 0.013 0.000 1.125 69 A HN 1.700 nan 8.150 nan 0.000 0.517 70 T N -0.253 114.349 114.554 0.080 0.000 2.887 70 T HA 0.865 5.199 4.350 -0.027 0.000 0.292 70 T C -0.677 174.151 174.700 0.213 0.000 1.087 70 T CA -0.705 61.461 62.100 0.109 0.000 1.009 70 T CB 1.661 70.526 68.868 -0.004 0.000 1.203 70 T HN 1.430 nan 8.240 nan 0.000 0.518 71 W N -0.319 120.945 121.300 -0.061 0.000 3.137 71 W HA 0.754 5.398 4.660 -0.027 0.000 0.324 71 W C -1.855 174.600 176.519 -0.106 0.000 1.253 71 W CA -1.141 56.162 57.345 -0.071 0.000 1.183 71 W CB 0.875 30.301 29.460 -0.057 0.000 1.424 71 W HN 1.044 nan 8.180 nan 0.000 0.566 72 S N 2.318 117.984 115.700 -0.057 0.000 2.603 72 S HA 0.674 5.128 4.470 -0.027 0.000 0.274 72 S C -1.942 172.612 174.600 -0.077 0.000 1.168 72 S CA -0.477 57.568 58.200 -0.258 0.000 0.963 72 S CB 1.358 64.419 63.200 -0.232 0.000 1.078 72 S HN 0.626 nan 8.310 nan 0.000 0.477 73 I N 3.115 123.602 120.570 -0.139 0.000 2.828 73 I HA 0.801 4.955 4.170 -0.027 0.000 0.302 73 I C -0.757 175.213 176.117 -0.246 0.000 1.101 73 I CA -0.067 61.147 61.300 -0.143 0.000 1.031 73 I CB 2.257 40.211 38.000 -0.077 0.000 1.231 73 I HN 0.646 nan 8.210 nan 0.000 0.427 74 S N 3.944 119.473 115.700 -0.283 0.000 2.549 74 S HA 0.668 5.122 4.470 -0.027 0.000 0.280 74 S C -1.486 172.941 174.600 -0.288 0.000 1.109 74 S CA -0.317 57.759 58.200 -0.207 0.000 0.905 74 S CB 0.978 64.142 63.200 -0.061 0.000 1.081 74 S HN 0.460 nan 8.310 nan 0.000 0.477 75 Y N 0.686 121.092 120.300 0.176 0.000 2.602 75 Y HA 0.477 5.011 4.550 -0.026 0.000 0.330 75 Y C 1.690 177.662 175.900 0.120 0.000 1.114 75 Y CA -0.406 57.806 58.100 0.185 0.000 1.182 75 Y CB 0.916 39.524 38.460 0.246 0.000 1.305 75 Y HN 0.773 nan 8.280 nan 0.000 0.502 76 G N -0.151 108.823 108.800 0.290 0.000 2.470 76 G HA2 -0.231 3.713 3.960 -0.027 0.000 0.220 76 G HA3 -0.231 3.713 3.960 -0.027 0.000 0.220 76 G C 0.946 175.904 174.900 0.096 0.000 1.121 76 G CA 1.109 46.294 45.100 0.141 0.000 0.766 76 G HN 0.800 nan 8.290 nan 0.000 0.553 77 D N -0.431 120.046 120.400 0.129 0.000 2.355 77 D HA 0.138 4.762 4.640 -0.027 0.000 0.218 77 D C 1.693 178.032 176.300 0.065 0.000 1.004 77 D CA 0.884 54.925 54.000 0.067 0.000 0.880 77 D CB -0.446 40.384 40.800 0.049 0.000 0.911 77 D HN 0.508 nan 8.370 nan 0.000 0.528 78 G N 0.522 109.384 108.800 0.104 0.000 2.141 78 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.231 78 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.231 78 G C 0.371 175.335 174.900 0.107 0.000 0.984 78 G CA 0.423 45.573 45.100 0.082 0.000 0.660 78 G HN 0.763 nan 8.290 nan 0.000 0.525 79 S N -0.422 115.385 115.700 0.179 0.000 2.686 79 S HA 0.911 5.365 4.470 -0.027 0.000 0.270 79 S C 0.283 175.118 174.600 0.392 0.000 1.194 79 S CA 0.818 59.158 58.200 0.233 0.000 0.990 79 S CB 2.255 65.494 63.200 0.067 0.000 1.029 79 S HN 2.190 nan 8.310 nan 0.000 0.560 80 S N -1.085 114.410 115.700 -0.342 0.000 2.656 80 S HA 0.682 5.136 4.470 -0.027 0.000 0.265 80 S C -1.122 172.941 174.600 -0.895 0.000 1.110 80 S CA -0.388 57.416 58.200 -0.659 0.000 0.821 80 S CB 0.485 63.003 63.200 -1.136 0.000 1.099 80 S HN 2.188 nan 8.310 nan 0.000 0.471 81 S N -0.695 114.318 115.700 -1.144 0.000 2.565 81 S HA 0.957 5.411 4.470 -0.027 0.000 0.274 81 S C -0.096 173.704 174.600 -1.334 0.000 1.144 81 S CA -0.221 57.123 58.200 -1.426 0.000 0.849 81 S CB 0.823 63.579 63.200 -0.739 0.000 1.103 81 S HN 2.480 nan 8.310 nan 0.000 0.455 82 G N 1.156 109.039 108.800 -1.529 0.000 2.474 82 G HA2 0.567 4.511 3.960 -0.027 0.000 0.234 82 G HA3 0.567 4.511 3.960 -0.027 0.000 0.234 82 G C -2.004 172.800 174.900 -0.159 0.000 1.204 82 G CA 0.090 44.880 45.100 -0.517 0.000 0.939 82 G HN 0.990 nan 8.290 nan 0.000 0.491 83 D N -1.565 118.938 120.400 0.172 0.000 2.627 83 D HA 0.694 5.318 4.640 -0.027 0.000 0.259 83 D C -0.501 175.972 176.300 0.289 0.000 1.164 83 D CA -0.916 53.205 54.000 0.202 0.000 1.087 83 D CB 1.348 42.160 40.800 0.021 0.000 1.217 83 D HN 0.673 nan 8.370 nan 0.000 0.630 84 V N -0.345 119.587 119.914 0.029 0.000 2.668 84 V HA 0.341 4.445 4.120 -0.027 0.000 0.304 84 V C -1.433 174.544 176.094 -0.194 0.000 1.071 84 V CA -0.842 61.464 62.300 0.009 0.000 0.894 84 V CB 1.024 32.859 31.823 0.022 0.000 1.008 84 V HN 0.483 nan 8.190 nan 0.000 0.425 85 Y N 1.647 122.012 120.300 0.109 0.000 2.457 85 Y HA 0.645 5.179 4.550 -0.027 0.000 0.333 85 Y C 1.034 176.972 175.900 0.064 0.000 1.119 85 Y CA -0.607 57.559 58.100 0.111 0.000 1.143 85 Y CB 2.053 40.640 38.460 0.212 0.000 1.230 85 Y HN 0.731 nan 8.280 nan 0.000 0.469 86 T N -0.782 113.894 114.554 0.203 0.000 2.875 86 T HA 0.607 4.941 4.350 -0.027 0.000 0.284 86 T C -0.917 173.877 174.700 0.156 0.000 0.995 86 T CA -0.506 61.672 62.100 0.130 0.000 1.060 86 T CB 1.800 70.712 68.868 0.074 0.000 0.967 86 T HN 0.580 nan 8.240 nan 0.000 0.476 87 D N 0.023 120.478 120.400 0.092 0.000 2.671 87 D HA 0.300 4.924 4.640 -0.027 0.000 0.273 87 D C -0.978 175.342 176.300 0.032 0.000 1.264 87 D CA -0.418 53.631 54.000 0.082 0.000 0.788 87 D CB 2.095 42.964 40.800 0.116 0.000 1.324 87 D HN 0.589 nan 8.370 nan 0.000 0.424 88 T N 0.632 115.205 114.554 0.032 0.000 2.834 88 T HA 0.442 4.776 4.350 -0.027 0.000 0.298 88 T C -0.066 174.629 174.700 -0.008 0.000 0.966 88 T CA -0.198 61.913 62.100 0.019 0.000 1.141 88 T CB 0.566 69.449 68.868 0.024 0.000 0.905 88 T HN 0.113 nan 8.240 nan 0.000 0.535 89 V N 3.502 123.420 119.914 0.007 0.000 2.487 89 V HA 0.457 4.561 4.120 -0.027 0.000 0.298 89 V C -0.064 176.045 176.094 0.025 0.000 1.028 89 V CA -0.747 61.534 62.300 -0.031 0.000 0.860 89 V CB 2.102 33.887 31.823 -0.063 0.000 0.991 89 V HN 0.904 nan 8.190 nan 0.000 0.427 90 S N 3.412 119.083 115.700 -0.048 0.000 2.454 90 S HA 0.722 5.176 4.470 -0.027 0.000 0.306 90 S C -0.528 173.991 174.600 -0.136 0.000 1.100 90 S CA -0.543 57.642 58.200 -0.025 0.000 1.087 90 S CB 1.842 65.040 63.200 -0.002 0.000 1.019 90 S HN 0.469 nan 8.310 nan 0.000 0.480 91 V N 2.290 122.117 119.914 -0.146 0.000 2.376 91 V HA 0.591 4.695 4.120 -0.027 0.000 0.287 91 V C 0.880 176.977 176.094 0.006 0.000 1.015 91 V CA -0.388 61.805 62.300 -0.177 0.000 0.834 91 V CB 0.694 32.201 31.823 -0.527 0.000 1.001 91 V HN 1.198 nan 8.190 nan 0.000 0.428 92 G N 3.514 112.340 108.800 0.044 0.000 2.321 92 G HA2 0.053 3.997 3.960 -0.027 0.000 0.287 92 G HA3 0.053 3.997 3.960 -0.027 0.000 0.287 92 G C 1.144 176.110 174.900 0.110 0.000 1.018 92 G CA 1.025 46.185 45.100 0.101 0.000 0.855 92 G HN 2.192 nan 8.290 nan 0.000 0.507 93 G N -2.086 106.761 108.800 0.078 0.000 2.307 93 G HA2 0.037 3.981 3.960 -0.027 0.000 0.210 93 G HA3 0.037 3.981 3.960 -0.027 0.000 0.210 93 G C 0.376 175.327 174.900 0.085 0.000 1.005 93 G CA 0.222 45.368 45.100 0.077 0.000 0.634 93 G HN 1.789 nan 8.290 nan 0.000 0.496 94 L N 3.393 124.683 121.223 0.112 0.000 2.260 94 L HA 0.781 5.105 4.340 -0.027 0.000 0.289 94 L C 0.000 176.956 176.870 0.143 0.000 1.057 94 L CA -0.078 54.841 54.840 0.132 0.000 0.811 94 L CB 1.139 43.306 42.059 0.180 0.000 1.184 94 L HN 0.128 nan 8.230 nan 0.000 0.429 95 T N 4.212 118.819 114.554 0.089 0.000 2.859 95 T HA 0.691 5.025 4.350 -0.027 0.000 0.281 95 T C -0.772 173.952 174.700 0.041 0.000 1.005 95 T CA -0.486 61.663 62.100 0.081 0.000 1.025 95 T CB 1.796 70.691 68.868 0.045 0.000 0.977 95 T HN 0.355 nan 8.240 nan 0.000 0.458 96 V N 3.212 123.162 119.914 0.061 0.000 2.577 96 V HA 0.492 4.596 4.120 -0.027 0.000 0.303 96 V C 0.323 176.424 176.094 0.011 0.000 1.042 96 V CA -0.956 61.337 62.300 -0.012 0.000 0.872 96 V CB 2.159 33.938 31.823 -0.074 0.000 0.998 96 V HN 1.141 nan 8.190 nan 0.000 0.423 97 T N 0.656 115.206 114.554 -0.007 0.000 2.922 97 T HA 0.576 4.910 4.350 -0.027 0.000 0.285 97 T C 1.017 175.718 174.700 0.001 0.000 1.005 97 T CA 0.218 62.321 62.100 0.004 0.000 1.061 97 T CB 1.452 70.323 68.868 0.004 0.000 1.007 97 T HN 1.912 nan 8.240 nan 0.000 0.502 98 G N 1.140 109.949 108.800 0.014 0.000 2.305 98 G HA2 -0.247 3.697 3.960 -0.027 0.000 0.287 98 G HA3 -0.247 3.697 3.960 -0.027 0.000 0.287 98 G C -0.091 174.813 174.900 0.007 0.000 1.036 98 G CA 0.371 45.481 45.100 0.017 0.000 0.887 98 G HN 1.107 nan 8.290 nan 0.000 0.505 99 Q N 0.191 119.996 119.800 0.008 0.000 2.332 99 Q HA 0.633 4.957 4.340 -0.027 0.000 0.263 99 Q C 0.525 176.521 176.000 -0.007 0.000 0.979 99 Q CA 0.391 56.195 55.803 0.001 0.000 0.885 99 Q CB 0.923 29.673 28.738 0.019 0.000 1.218 99 Q HN 1.205 nan 8.270 nan 0.000 0.405 100 A N 4.710 127.517 122.820 -0.022 0.000 2.475 100 A HA 0.384 4.688 4.320 -0.027 0.000 0.293 100 A C -0.673 176.871 177.584 -0.067 0.000 1.252 100 A CA -0.522 51.498 52.037 -0.030 0.000 0.920 100 A CB -0.096 18.874 19.000 -0.050 0.000 1.125 100 A HN 0.568 nan 8.150 nan 0.000 0.528 101 V N 4.739 124.636 119.914 -0.028 0.000 2.334 101 V HA 0.114 4.218 4.120 -0.027 0.000 0.267 101 V C 0.283 176.387 176.094 0.017 0.000 1.040 101 V CA -0.261 61.993 62.300 -0.076 0.000 0.866 101 V CB 0.525 32.252 31.823 -0.160 0.000 1.019 101 V HN 0.915 nan 8.190 nan 0.000 0.468 102 E N 2.847 122.960 120.200 -0.145 0.000 2.180 102 E HA 0.268 4.602 4.350 -0.027 0.000 0.283 102 E C -0.026 176.681 176.600 0.177 0.000 1.061 102 E CA -0.065 56.175 56.400 -0.267 0.000 0.861 102 E CB 1.220 30.189 29.700 -1.219 0.000 1.056 102 E HN 0.584 nan 8.360 nan 0.000 0.407 103 S N 2.540 118.548 115.700 0.512 0.000 2.438 103 S HA 0.463 4.917 4.470 -0.027 0.000 0.293 103 S C -0.298 174.666 174.600 0.607 0.000 1.141 103 S CA -0.725 57.820 58.200 0.575 0.000 1.080 103 S CB 0.692 64.247 63.200 0.592 0.000 0.978 103 S HN 0.553 nan 8.310 nan 0.000 0.479 104 A N 4.985 128.090 122.820 0.476 0.000 2.409 104 A HA 0.391 4.695 4.320 -0.027 0.000 0.267 104 A C 0.948 178.544 177.584 0.020 0.000 1.127 104 A CA -0.363 51.770 52.037 0.161 0.000 0.795 104 A CB 0.251 19.255 19.000 0.007 0.000 1.061 104 A HN 1.008 nan 8.150 nan 0.000 0.502 105 K N 0.965 121.306 120.400 -0.099 0.000 2.262 105 K HA 0.060 4.364 4.320 -0.027 0.000 0.200 105 K C 0.049 176.577 176.600 -0.120 0.000 1.049 105 K CA 0.978 57.218 56.287 -0.078 0.000 0.979 105 K CB 0.154 32.594 32.500 -0.099 0.000 0.773 105 K HN 0.671 nan 8.250 nan 0.000 0.474 106 K N 0.490 120.763 120.400 -0.210 0.000 2.469 106 K HA 0.447 4.751 4.320 -0.027 0.000 0.254 106 K C -1.445 174.987 176.600 -0.279 0.000 0.939 106 K CA -0.661 55.508 56.287 -0.196 0.000 0.812 106 K CB 3.137 35.527 32.500 -0.183 0.000 1.301 106 K HN -0.257 nan 8.250 nan 0.000 0.433 107 V N 1.157 120.955 119.914 -0.194 0.000 3.007 107 V HA 0.363 4.467 4.120 -0.027 0.000 0.311 107 V C -0.332 175.785 176.094 0.039 0.000 1.120 107 V CA -0.709 61.492 62.300 -0.166 0.000 0.980 107 V CB 2.324 33.998 31.823 -0.248 0.000 1.033 107 V HN 1.012 nan 8.190 nan 0.000 0.429 108 S N 1.840 117.657 115.700 0.195 0.000 2.669 108 S HA 0.296 4.750 4.470 -0.027 0.000 0.270 108 S C 1.087 175.818 174.600 0.219 0.000 1.225 108 S CA 0.157 58.473 58.200 0.193 0.000 0.991 108 S CB 1.467 64.790 63.200 0.204 0.000 0.987 108 S HN 0.609 nan 8.310 nan 0.000 0.552 109 S N 0.985 116.759 115.700 0.124 0.000 2.387 109 S HA -0.057 4.397 4.470 -0.027 0.000 0.226 109 S C 2.174 176.830 174.600 0.094 0.000 1.026 109 S CA 1.175 59.437 58.200 0.104 0.000 0.972 109 S CB -0.743 62.492 63.200 0.058 0.000 0.814 109 S HN 0.740 nan 8.310 nan 0.000 0.477 110 S N 1.546 117.259 115.700 0.023 0.000 2.378 110 S HA -0.186 4.268 4.470 -0.027 0.000 0.229 110 S C 1.500 176.064 174.600 -0.060 0.000 1.052 110 S CA 1.777 59.922 58.200 -0.091 0.000 1.084 110 S CB -0.642 62.406 63.200 -0.253 0.000 0.950 110 S HN 0.515 nan 8.310 nan 0.000 0.440 111 F N 1.671 121.766 119.950 0.242 0.000 2.186 111 F HA -0.066 4.445 4.527 -0.027 0.000 0.299 111 F C 2.839 178.901 175.800 0.435 0.000 1.090 111 F CA 1.088 59.327 58.000 0.399 0.000 1.307 111 F CB -1.360 37.967 39.000 0.545 0.000 1.019 111 F HN 0.133 nan 8.300 nan 0.000 0.489 112 T N -0.756 114.095 114.554 0.494 0.000 2.867 112 T HA -0.151 4.183 4.350 -0.027 0.000 0.268 112 T C 1.684 176.507 174.700 0.206 0.000 1.057 112 T CA 1.387 63.718 62.100 0.384 0.000 1.136 112 T CB -0.245 68.785 68.868 0.270 0.000 0.874 112 T HN 0.294 nan 8.240 nan 0.000 0.466 113 E N 0.708 120.997 120.200 0.149 0.000 2.216 113 E HA -0.007 4.327 4.350 -0.027 0.000 0.192 113 E C 0.279 176.911 176.600 0.054 0.000 0.988 113 E CA 0.376 56.820 56.400 0.074 0.000 0.834 113 E CB 0.089 29.815 29.700 0.043 0.000 0.772 113 E HN 0.369 nan 8.360 nan 0.000 0.479 114 D N 0.236 120.686 120.400 0.083 0.000 2.470 114 D HA -0.006 4.618 4.640 -0.027 0.000 0.226 114 D C 0.858 177.161 176.300 0.006 0.000 1.196 114 D CA -0.040 53.992 54.000 0.053 0.000 0.979 114 D CB 0.627 41.483 40.800 0.094 0.000 1.059 114 D HN 0.019 nan 8.370 nan 0.000 0.515 115 S N 0.515 116.197 115.700 -0.029 0.000 2.402 115 S HA -0.202 4.252 4.470 -0.027 0.000 0.229 115 S C 1.957 176.495 174.600 -0.102 0.000 1.021 115 S CA 1.299 59.453 58.200 -0.077 0.000 0.974 115 S CB -0.344 62.823 63.200 -0.055 0.000 0.800 115 S HN 0.489 nan 8.310 nan 0.000 0.484 116 T N -0.233 114.281 114.554 -0.066 0.000 3.055 116 T HA 0.326 4.660 4.350 -0.027 0.000 0.265 116 T C 0.660 175.320 174.700 -0.067 0.000 1.111 116 T CA 0.075 62.137 62.100 -0.063 0.000 1.118 116 T CB -0.626 68.214 68.868 -0.047 0.000 0.909 116 T HN 0.456 nan 8.240 nan 0.000 0.501 117 I N 2.342 122.879 120.570 -0.056 0.000 2.330 117 I HA 0.326 4.480 4.170 -0.027 0.000 0.289 117 I C -0.060 176.004 176.117 -0.088 0.000 1.001 117 I CA -0.712 60.573 61.300 -0.026 0.000 1.193 117 I CB 1.677 39.724 38.000 0.078 0.000 1.345 117 I HN -0.049 nan 8.210 nan 0.000 0.461 118 D N 4.794 125.131 120.400 -0.105 0.000 2.379 118 D HA 0.282 4.906 4.640 -0.027 0.000 0.208 118 D C 0.834 177.132 176.300 -0.002 0.000 1.065 118 D CA 0.423 54.367 54.000 -0.093 0.000 0.848 118 D CB 1.308 42.063 40.800 -0.075 0.000 0.949 118 D HN 0.790 nan 8.370 nan 0.000 0.509 119 G N -0.145 108.511 108.800 -0.241 0.000 2.351 119 G HA2 0.315 4.259 3.960 -0.027 0.000 0.279 119 G HA3 0.315 4.259 3.960 -0.027 0.000 0.279 119 G C -2.154 172.320 174.900 -0.709 0.000 1.297 119 G CA -0.865 43.738 45.100 -0.829 0.000 0.886 119 G HN 0.019 nan 8.290 nan 0.000 0.493 120 L N -0.049 120.592 121.223 -0.969 0.000 2.381 120 L HA 0.804 5.128 4.340 -0.027 0.000 0.268 120 L C -0.598 176.046 176.870 -0.376 0.000 0.997 120 L CA -0.636 53.898 54.840 -0.511 0.000 0.818 120 L CB 1.971 43.809 42.059 -0.370 0.000 1.310 120 L HN 0.642 nan 8.230 nan 0.000 0.416 121 L N 2.577 123.624 121.223 -0.293 0.000 2.316 121 L HA 0.752 5.076 4.340 -0.027 0.000 0.280 121 L C 0.143 176.829 176.870 -0.308 0.000 1.006 121 L CA -0.264 54.346 54.840 -0.384 0.000 0.836 121 L CB 1.178 42.814 42.059 -0.704 0.000 1.221 121 L HN 0.687 nan 8.230 nan 0.000 0.418 122 G N 4.656 113.360 108.800 -0.160 0.000 2.372 122 G HA2 0.465 4.409 3.960 -0.027 0.000 0.283 122 G HA3 0.465 4.409 3.960 -0.027 0.000 0.283 122 G C 0.050 174.901 174.900 -0.082 0.000 1.177 122 G CA -0.429 44.646 45.100 -0.042 0.000 0.842 122 G HN 0.719 nan 8.290 nan 0.000 0.503 123 L N 1.724 122.911 121.223 -0.060 0.000 3.069 123 L HA 0.302 4.626 4.340 -0.027 0.000 0.271 123 L C 1.696 178.680 176.870 0.189 0.000 1.201 123 L CA -0.301 54.495 54.840 -0.072 0.000 1.015 123 L CB 0.172 41.970 42.059 -0.434 0.000 1.371 123 L HN 0.622 nan 8.230 nan 0.000 0.574 124 A N 0.155 123.115 122.820 0.234 0.000 2.251 124 A HA 0.359 4.663 4.320 -0.027 0.000 0.277 124 A C -0.219 177.356 177.584 -0.017 0.000 1.313 124 A CA 0.134 52.318 52.037 0.246 0.000 0.813 124 A CB -0.031 19.164 19.000 0.325 0.000 1.210 124 A HN 0.085 nan 8.150 nan 0.000 0.509 125 F N -1.178 118.838 119.950 0.110 0.000 2.371 125 F HA 0.325 4.836 4.527 -0.027 0.000 0.329 125 F C 1.738 177.550 175.800 0.020 0.000 1.107 125 F CA 0.323 58.342 58.000 0.032 0.000 1.137 125 F CB 1.264 40.217 39.000 -0.078 0.000 1.214 125 F HN 0.410 nan 8.300 nan 0.000 0.536 126 S N -0.088 115.730 115.700 0.198 0.000 2.481 126 S HA -0.153 4.301 4.470 -0.027 0.000 0.231 126 S C 2.171 176.811 174.600 0.066 0.000 0.996 126 S CA 1.146 59.405 58.200 0.098 0.000 0.942 126 S CB -0.306 62.936 63.200 0.070 0.000 0.768 126 S HN 0.853 nan 8.310 nan 0.000 0.520 127 T N 1.588 116.183 114.554 0.069 0.000 2.918 127 T HA -0.007 4.327 4.350 -0.027 0.000 0.271 127 T C 1.242 175.943 174.700 0.002 0.000 1.104 127 T CA 0.897 63.009 62.100 0.020 0.000 1.114 127 T CB -0.257 68.606 68.868 -0.008 0.000 0.855 127 T HN 0.336 nan 8.240 nan 0.000 0.518 128 L N 0.331 121.563 121.223 0.016 0.000 2.554 128 L HA 0.251 4.575 4.340 -0.027 0.000 0.225 128 L C 1.000 177.885 176.870 0.024 0.000 1.104 128 L CA -0.287 54.551 54.840 -0.004 0.000 0.866 128 L CB -0.413 41.635 42.059 -0.019 0.000 1.047 128 L HN 0.183 nan 8.230 nan 0.000 0.468 129 N N 0.885 119.604 118.700 0.032 0.000 2.356 129 N HA -0.128 4.596 4.740 -0.027 0.000 0.252 129 N C 1.264 176.794 175.510 0.033 0.000 1.241 129 N CA 0.687 53.754 53.050 0.028 0.000 0.861 129 N CB 0.820 39.315 38.487 0.013 0.000 1.075 129 N HN 0.097 nan 8.380 nan 0.000 0.461 130 T N 0.057 114.644 114.554 0.055 0.000 3.107 130 T HA 0.117 4.451 4.350 -0.027 0.000 0.249 130 T C 0.518 175.285 174.700 0.112 0.000 1.096 130 T CA -0.279 61.874 62.100 0.089 0.000 1.012 130 T CB -0.256 68.694 68.868 0.136 0.000 0.977 130 T HN 0.134 nan 8.240 nan 0.000 0.527 131 V N 3.270 123.233 119.914 0.082 0.000 2.843 131 V HA 0.501 4.605 4.120 -0.027 0.000 0.305 131 V C 0.504 176.636 176.094 0.063 0.000 1.065 131 V CA -0.086 62.271 62.300 0.095 0.000 1.116 131 V CB 0.830 32.672 31.823 0.031 0.000 0.968 131 V HN 0.797 nan 8.190 nan 0.000 0.487 132 S N 3.965 119.703 115.700 0.064 0.000 2.533 132 S HA 0.563 5.017 4.470 -0.027 0.000 0.271 132 S C -2.826 171.789 174.600 0.024 0.000 1.143 132 S CA -1.246 56.974 58.200 0.033 0.000 0.891 132 S CB 2.514 65.730 63.200 0.026 0.000 1.105 132 S HN 0.580 nan 8.310 nan 0.000 0.468 133 P HA 0.329 nan 4.420 nan 0.000 0.218 133 P C -0.816 176.487 177.300 0.006 0.000 1.826 133 P CA 0.001 63.105 63.100 0.006 0.000 0.946 133 P CB -0.203 31.498 31.700 0.001 0.000 1.728 134 Q N 0.102 119.904 119.800 0.004 0.000 2.397 134 Q HA 0.356 4.680 4.340 -0.027 0.000 0.275 134 Q C -0.509 175.490 176.000 -0.002 0.000 1.090 134 Q CA -0.722 55.084 55.803 0.005 0.000 0.809 134 Q CB 2.107 30.849 28.738 0.006 0.000 1.362 134 Q HN 0.088 nan 8.270 nan 0.000 0.431 135 Q N 1.245 121.040 119.800 -0.008 0.000 2.248 135 Q HA 0.411 4.735 4.340 -0.027 0.000 0.263 135 Q C -0.879 175.113 176.000 -0.013 0.000 1.007 135 Q CA -0.535 55.257 55.803 -0.017 0.000 0.877 135 Q CB 1.425 30.143 28.738 -0.034 0.000 1.315 135 Q HN 0.388 nan 8.270 nan 0.000 0.454 136 K N 1.431 121.822 120.400 -0.016 0.000 2.270 136 K HA 0.166 4.470 4.320 -0.027 0.000 0.276 136 K C 0.341 176.935 176.600 -0.011 0.000 1.023 136 K CA -0.075 56.204 56.287 -0.013 0.000 0.955 136 K CB 0.501 32.983 32.500 -0.030 0.000 0.975 136 K HN 0.729 nan 8.250 nan 0.000 0.471 137 T N -0.467 114.093 114.554 0.011 0.000 2.795 137 T HA -0.042 4.292 4.350 -0.027 0.000 0.314 137 T C 1.283 176.004 174.700 0.035 0.000 1.069 137 T CA -0.466 61.651 62.100 0.029 0.000 1.071 137 T CB 0.241 69.150 68.868 0.068 0.000 0.988 137 T HN 0.495 nan 8.240 nan 0.000 0.543 138 F N 1.247 121.128 119.950 -0.115 0.000 2.048 138 F HA -0.214 4.296 4.527 -0.027 0.000 0.296 138 F C 1.934 177.722 175.800 -0.020 0.000 1.109 138 F CA 2.052 59.966 58.000 -0.142 0.000 1.214 138 F CB -0.710 38.114 39.000 -0.294 0.000 0.963 138 F HN 0.743 nan 8.300 nan 0.000 0.491 139 F N 0.638 120.525 119.950 -0.106 0.000 2.102 139 F HA -0.253 4.259 4.527 -0.026 0.000 0.298 139 F C 2.267 178.024 175.800 -0.071 0.000 1.105 139 F CA 1.665 59.632 58.000 -0.055 0.000 1.239 139 F CB -0.408 38.671 39.000 0.132 0.000 0.991 139 F HN -0.039 nan 8.300 nan 0.000 0.474 140 D N 0.322 120.659 120.400 -0.106 0.000 2.104 140 D HA -0.201 4.423 4.640 -0.027 0.000 0.194 140 D C 1.791 177.967 176.300 -0.207 0.000 0.994 140 D CA 1.619 55.499 54.000 -0.199 0.000 0.830 140 D CB -0.579 40.176 40.800 -0.075 0.000 0.959 140 D HN 0.415 nan 8.370 nan 0.000 0.452 141 N N -0.222 118.363 118.700 -0.191 0.000 2.223 141 N HA -0.087 4.637 4.740 -0.027 0.000 0.185 141 N C 1.577 176.938 175.510 -0.249 0.000 1.016 141 N CA 0.942 53.877 53.050 -0.193 0.000 0.863 141 N CB 0.045 38.425 38.487 -0.180 0.000 0.983 141 N HN 0.084 nan 8.380 nan 0.000 0.429 142 A N 1.015 123.612 122.820 -0.371 0.000 2.067 142 A HA -0.038 4.265 4.320 -0.027 0.000 0.217 142 A C 1.890 179.367 177.584 -0.178 0.000 1.156 142 A CA 0.837 52.671 52.037 -0.339 0.000 0.683 142 A CB -0.112 18.571 19.000 -0.528 0.000 0.808 142 A HN 0.145 nan 8.150 nan 0.000 0.455 143 K N -0.073 120.199 120.400 -0.214 0.000 2.113 143 K HA -0.168 4.136 4.320 -0.027 0.000 0.208 143 K C 2.141 178.691 176.600 -0.083 0.000 1.047 143 K CA 1.273 57.447 56.287 -0.189 0.000 0.928 143 K CB -0.278 32.044 32.500 -0.296 0.000 0.716 143 K HN 0.471 nan 8.250 nan 0.000 0.446 144 A N 0.768 123.540 122.820 -0.080 0.000 2.015 144 A HA -0.122 4.182 4.320 -0.027 0.000 0.219 144 A C 2.023 179.596 177.584 -0.017 0.000 1.163 144 A CA 1.901 53.912 52.037 -0.044 0.000 0.646 144 A CB -0.266 18.707 19.000 -0.046 0.000 0.806 144 A HN 0.388 nan 8.150 nan 0.000 0.448 145 S N -1.111 114.578 115.700 -0.017 0.000 2.502 145 S HA 0.333 4.787 4.470 -0.027 0.000 0.215 145 S C 0.518 175.143 174.600 0.042 0.000 1.009 145 S CA -0.447 57.756 58.200 0.005 0.000 0.908 145 S CB -0.479 62.716 63.200 -0.009 0.000 0.801 145 S HN 0.328 nan 8.310 nan 0.000 0.505 146 L N 2.739 124.001 121.223 0.064 0.000 2.453 146 L HA 0.160 4.484 4.340 -0.027 0.000 0.272 146 L C 1.028 177.973 176.870 0.123 0.000 1.182 146 L CA -0.415 54.505 54.840 0.135 0.000 0.858 146 L CB 0.285 42.468 42.059 0.206 0.000 1.120 146 L HN 0.074 nan 8.230 nan 0.000 0.474 147 D N 0.394 120.882 120.400 0.145 0.000 2.190 147 D HA -0.110 4.514 4.640 -0.027 0.000 0.200 147 D C 0.619 177.003 176.300 0.139 0.000 0.992 147 D CA 1.230 55.309 54.000 0.132 0.000 0.854 147 D CB 0.226 41.115 40.800 0.148 0.000 0.936 147 D HN 0.397 nan 8.370 nan 0.000 0.462 148 S N -1.299 114.508 115.700 0.178 0.000 2.543 148 S HA 0.363 4.817 4.470 -0.027 0.000 0.271 148 S C -2.796 171.933 174.600 0.214 0.000 1.148 148 S CA -1.299 57.002 58.200 0.167 0.000 0.914 148 S CB 1.926 65.227 63.200 0.168 0.000 1.096 148 S HN -0.269 nan 8.310 nan 0.000 0.471 149 P HA 0.327 nan 4.420 nan 0.000 0.237 149 P C -0.942 176.639 177.300 0.468 0.000 1.788 149 P CA 0.024 63.271 63.100 0.245 0.000 1.061 149 P CB 0.058 31.828 31.700 0.117 0.000 1.967 150 V N 3.642 123.889 119.914 0.554 0.000 3.204 150 V HA 0.671 4.775 4.120 -0.027 0.000 0.298 150 V C -1.286 174.876 176.094 0.113 0.000 1.328 150 V CA -0.828 61.657 62.300 0.307 0.000 1.035 150 V CB 2.396 34.286 31.823 0.112 0.000 1.095 150 V HN 0.265 nan 8.190 nan 0.000 0.442 151 F N 0.989 120.695 119.950 -0.407 0.000 2.613 151 F HA 0.923 5.434 4.527 -0.027 0.000 0.310 151 F C -0.391 175.098 175.800 -0.520 0.000 1.085 151 F CA -0.538 57.042 58.000 -0.699 0.000 0.945 151 F CB 1.963 40.117 39.000 -1.410 0.000 1.298 151 F HN 0.516 nan 8.300 nan 0.000 0.455 152 T N 0.091 114.398 114.554 -0.411 0.000 2.863 152 T HA 0.863 5.197 4.350 -0.027 0.000 0.285 152 T C -0.957 173.508 174.700 -0.392 0.000 1.009 152 T CA -0.581 61.194 62.100 -0.540 0.000 0.989 152 T CB 1.524 69.972 68.868 -0.699 0.000 1.004 152 T HN 1.329 nan 8.240 nan 0.000 0.455 153 A N 2.120 124.661 122.820 -0.466 0.000 2.304 153 A HA 0.633 4.937 4.320 -0.027 0.000 0.314 153 A C -0.526 176.715 177.584 -0.572 0.000 1.187 153 A CA -0.653 51.066 52.037 -0.530 0.000 0.810 153 A CB 0.866 19.726 19.000 -0.233 0.000 1.183 153 A HN 0.827 nan 8.150 nan 0.000 0.487 154 D N 3.530 123.601 120.400 -0.548 0.000 2.456 154 D HA 0.362 4.986 4.640 -0.027 0.000 0.287 154 D C -0.685 175.421 176.300 -0.323 0.000 1.186 154 D CA -0.006 53.826 54.000 -0.279 0.000 0.916 154 D CB 0.106 40.880 40.800 -0.044 0.000 1.029 154 D HN 0.468 nan 8.370 nan 0.000 0.498 155 L N 1.368 122.367 121.223 -0.373 0.000 2.326 155 L HA 0.568 4.892 4.340 -0.027 0.000 0.278 155 L C 1.343 178.104 176.870 -0.182 0.000 1.092 155 L CA -0.812 53.731 54.840 -0.495 0.000 0.810 155 L CB 1.594 43.194 42.059 -0.765 0.000 1.153 155 L HN 0.215 nan 8.230 nan 0.000 0.439 156 G N 1.016 109.788 108.800 -0.047 0.000 2.425 156 G HA2 0.261 4.205 3.960 -0.027 0.000 0.302 156 G HA3 0.261 4.205 3.960 -0.027 0.000 0.302 156 G C -1.434 173.530 174.900 0.107 0.000 1.159 156 G CA -0.285 44.862 45.100 0.078 0.000 0.865 156 G HN 0.522 nan 8.290 nan 0.000 0.515 157 Y N 2.370 122.599 120.300 -0.117 0.000 2.477 157 Y HA 0.255 4.793 4.550 -0.019 0.000 0.349 157 Y C 0.735 176.493 175.900 -0.238 0.000 0.977 157 Y CA -0.576 57.305 58.100 -0.364 0.000 1.214 157 Y CB -0.390 37.729 38.460 -0.568 0.000 1.124 157 Y HN 0.791 nan 8.280 nan 0.000 0.521 158 H N 2.745 121.524 119.070 -0.485 0.000 2.655 158 H HA -0.203 4.336 4.556 -0.027 0.000 0.313 158 H C -0.240 174.990 175.328 -0.163 0.000 1.141 158 H CA 0.850 56.674 56.048 -0.374 0.000 1.138 158 H CB -1.452 28.010 29.762 -0.500 0.000 1.446 158 H HN 0.733 nan 8.280 nan 0.000 0.415 163 G N -0.518 108.290 108.800 0.012 0.000 3.100 163 G HA2 0.702 4.646 3.960 -0.027 0.000 0.174 163 G HA3 0.702 4.646 3.960 -0.027 0.000 0.174 163 G C -1.587 173.262 174.900 -0.085 0.000 1.136 163 G CA -0.360 44.713 45.100 -0.046 0.000 0.881 163 G HN 0.697 nan 8.290 nan 0.000 0.616 164 T N 0.331 114.775 114.554 -0.184 0.000 3.109 164 T HA 0.476 4.810 4.350 -0.027 0.000 0.311 164 T C -1.888 172.627 174.700 -0.307 0.000 1.011 164 T CA -0.154 61.873 62.100 -0.122 0.000 1.026 164 T CB 1.361 70.227 68.868 -0.004 0.000 1.047 164 T HN 0.296 nan 8.240 nan 0.000 0.448 165 Y N 2.457 122.726 120.300 -0.051 0.000 2.341 165 Y HA 0.414 4.949 4.550 -0.025 0.000 0.340 165 Y C 0.871 176.816 175.900 0.074 0.000 0.997 165 Y CA -0.576 57.508 58.100 -0.027 0.000 1.149 165 Y CB 0.944 39.434 38.460 0.051 0.000 1.171 165 Y HN 0.563 nan 8.280 nan 0.000 0.494 166 N N 3.283 122.022 118.700 0.065 0.000 2.372 166 N HA 0.449 5.173 4.740 -0.027 0.000 0.291 166 N C -1.708 173.755 175.510 -0.078 0.000 1.024 166 N CA -0.653 52.441 53.050 0.073 0.000 0.873 166 N CB 1.153 39.459 38.487 -0.301 0.000 1.206 166 N HN 0.301 nan 8.380 nan 0.000 0.486 167 F N 0.891 121.025 119.950 0.307 0.000 2.411 167 F HA 0.461 4.972 4.527 -0.026 0.000 0.352 167 F C 1.245 177.294 175.800 0.415 0.000 1.123 167 F CA -0.280 57.921 58.000 0.335 0.000 1.044 167 F CB 1.766 40.978 39.000 0.353 0.000 1.135 167 F HN 0.717 nan 8.300 nan 0.000 0.461 168 G N 2.909 111.982 108.800 0.454 0.000 2.184 168 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.206 168 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.206 168 G C -0.387 174.785 174.900 0.454 0.000 0.995 168 G CA -0.024 45.342 45.100 0.443 0.000 0.651 168 G HN 0.900 nan 8.290 nan 0.000 0.511 169 F N -1.178 118.876 119.950 0.174 0.000 2.693 169 F HA 0.794 5.305 4.527 -0.026 0.000 0.309 169 F C -1.070 174.825 175.800 0.159 0.000 1.129 169 F CA -1.981 56.108 58.000 0.149 0.000 0.948 169 F CB 0.952 40.035 39.000 0.139 0.000 1.315 169 F HN 0.002 nan 8.300 nan 0.000 0.447 170 I N 2.289 122.883 120.570 0.041 0.000 2.339 170 I HA 0.229 4.383 4.170 -0.027 0.000 0.290 170 I C -0.949 175.276 176.117 0.180 0.000 0.994 170 I CA -0.493 60.822 61.300 0.025 0.000 1.191 170 I CB 1.313 39.419 38.000 0.176 0.000 1.343 170 I HN 0.552 nan 8.210 nan 0.000 0.458 171 D N 4.772 125.232 120.400 0.100 0.000 2.393 171 D HA 0.044 4.668 4.640 -0.027 0.000 0.232 171 D C 1.380 177.698 176.300 0.029 0.000 1.192 171 D CA -0.279 53.855 54.000 0.223 0.000 0.882 171 D CB 1.164 42.121 40.800 0.261 0.000 1.038 171 D HN 0.678 nan 8.370 nan 0.000 0.499 172 T N -0.216 114.349 114.554 0.020 0.000 2.929 172 T HA -0.203 4.131 4.350 -0.027 0.000 0.271 172 T C 1.683 176.115 174.700 -0.446 0.000 1.085 172 T CA 1.563 63.535 62.100 -0.214 0.000 1.125 172 T CB -0.563 68.240 68.868 -0.109 0.000 0.874 172 T HN 0.406 nan 8.240 nan 0.000 0.494 173 T N -1.193 113.219 114.554 -0.238 0.000 3.118 173 T HA 0.433 4.767 4.350 -0.027 0.000 0.260 173 T C 1.892 176.438 174.700 -0.257 0.000 1.139 173 T CA 0.471 62.438 62.100 -0.221 0.000 1.085 173 T CB -0.384 68.426 68.868 -0.096 0.000 0.934 173 T HN 0.506 nan 8.240 nan 0.000 0.518 174 A N 0.196 122.813 122.820 -0.338 0.000 2.220 174 A HA 0.488 4.792 4.320 -0.027 0.000 0.211 174 A C 0.516 177.925 177.584 -0.292 0.000 1.176 174 A CA -0.261 51.612 52.037 -0.274 0.000 0.834 174 A CB -0.160 18.688 19.000 -0.253 0.000 0.868 174 A HN 0.799 nan 8.150 nan 0.000 0.488 175 Y N -3.497 116.512 120.300 -0.484 0.000 2.634 175 Y HA 0.797 5.329 4.550 -0.029 0.000 0.340 175 Y C -0.353 175.423 175.900 -0.207 0.000 1.058 175 Y CA -1.384 56.515 58.100 -0.335 0.000 1.081 175 Y CB 0.423 38.632 38.460 -0.418 0.000 1.295 175 Y HN -0.198 nan 8.280 nan 0.000 0.487 176 T N 1.296 115.847 114.554 -0.005 0.000 2.888 176 T HA 0.623 4.957 4.350 -0.027 0.000 0.284 176 T C 0.381 175.120 174.700 0.064 0.000 1.017 176 T CA 0.354 62.419 62.100 -0.058 0.000 1.022 176 T CB 1.001 69.845 68.868 -0.040 0.000 1.013 176 T HN 1.492 nan 8.240 nan 0.000 0.465 177 G N 2.614 111.418 108.800 0.007 0.000 2.498 177 G HA2 -0.140 3.804 3.960 -0.027 0.000 0.251 177 G HA3 -0.140 3.804 3.960 -0.027 0.000 0.251 177 G C -0.270 174.703 174.900 0.122 0.000 1.170 177 G CA -0.115 45.008 45.100 0.037 0.000 0.944 177 G HN 1.490 nan 8.290 nan 0.000 0.567 178 S N -0.742 115.019 115.700 0.102 0.000 2.570 178 S HA 0.745 5.199 4.470 -0.027 0.000 0.286 178 S C -0.259 174.307 174.600 -0.056 0.000 1.099 178 S CA -0.641 57.619 58.200 0.100 0.000 0.913 178 S CB 2.115 65.340 63.200 0.040 0.000 1.085 178 S HN 0.964 nan 8.310 nan 0.000 0.480 179 I N 2.032 122.485 120.570 -0.195 0.000 2.556 179 I HA 0.177 4.331 4.170 -0.027 0.000 0.284 179 I C 0.193 176.021 176.117 -0.483 0.000 1.114 179 I CA 0.178 61.191 61.300 -0.478 0.000 1.418 179 I CB 0.638 38.209 38.000 -0.715 0.000 1.394 179 I HN 0.579 nan 8.210 nan 0.000 0.552 180 T N 6.123 120.420 114.554 -0.428 0.000 2.733 180 T HA 0.356 4.690 4.350 -0.027 0.000 0.294 180 T C -0.538 173.939 174.700 -0.371 0.000 0.956 180 T CA -0.245 61.670 62.100 -0.308 0.000 0.987 180 T CB 0.031 68.799 68.868 -0.167 0.000 0.920 180 T HN 0.130 nan 8.240 nan 0.000 0.470 181 Y N 1.853 122.127 120.300 -0.043 0.000 2.308 181 Y HA 0.541 5.077 4.550 -0.024 0.000 0.329 181 Y C 1.041 176.938 175.900 -0.006 0.000 1.111 181 Y CA -0.443 57.633 58.100 -0.040 0.000 1.179 181 Y CB 1.521 39.961 38.460 -0.033 0.000 1.201 181 Y HN 0.486 nan 8.280 nan 0.000 0.483 182 T N 1.430 116.088 114.554 0.173 0.000 2.906 182 T HA 0.803 5.137 4.350 -0.027 0.000 0.295 182 T C -0.066 174.745 174.700 0.184 0.000 1.075 182 T CA -0.438 61.755 62.100 0.155 0.000 1.005 182 T CB 0.825 69.775 68.868 0.137 0.000 1.136 182 T HN 0.823 nan 8.240 nan 0.000 0.498 183 A N 1.833 124.767 122.820 0.190 0.000 2.398 183 A HA 0.735 5.039 4.320 -0.027 0.000 0.264 183 A C 0.358 178.077 177.584 0.225 0.000 1.564 183 A CA -0.175 51.965 52.037 0.172 0.000 0.828 183 A CB -0.315 18.765 19.000 0.134 0.000 1.444 183 A HN 0.929 nan 8.150 nan 0.000 0.565 184 S N -2.314 113.452 115.700 0.109 0.000 2.619 184 S HA 0.458 4.912 4.470 -0.027 0.000 0.280 184 S C 0.116 174.666 174.600 -0.084 0.000 1.150 184 S CA 0.125 58.334 58.200 0.016 0.000 0.978 184 S CB 1.099 64.336 63.200 0.061 0.000 1.041 184 S HN 1.148 nan 8.310 nan 0.000 0.485 185 T N 1.727 116.128 114.554 -0.256 0.000 3.145 185 T HA 0.276 4.610 4.350 -0.027 0.000 0.255 185 T C 1.226 175.764 174.700 -0.270 0.000 1.039 185 T CA -0.189 61.617 62.100 -0.490 0.000 0.928 185 T CB -0.012 68.308 68.868 -0.914 0.000 1.029 185 T HN 0.489 nan 8.240 nan 0.000 0.554 186 K N 1.410 121.734 120.400 -0.126 0.000 2.147 186 K HA 0.069 4.373 4.320 -0.027 0.000 0.205 186 K C 2.233 178.797 176.600 -0.060 0.000 1.049 186 K CA 1.106 57.347 56.287 -0.077 0.000 0.936 186 K CB 0.008 32.492 32.500 -0.028 0.000 0.722 186 K HN 0.336 nan 8.250 nan 0.000 0.446 187 Q N -1.397 118.385 119.800 -0.031 0.000 2.247 187 Q HA 0.138 4.462 4.340 -0.027 0.000 0.204 187 Q C 0.354 176.193 176.000 -0.269 0.000 0.872 187 Q CA 0.518 56.284 55.803 -0.061 0.000 0.951 187 Q CB 1.236 30.053 28.738 0.132 0.000 1.099 187 Q HN 0.516 nan 8.270 nan 0.000 0.501 188 G N 1.001 109.686 108.800 -0.191 0.000 2.162 188 G HA2 -0.288 3.656 3.960 -0.027 0.000 0.260 188 G HA3 -0.288 3.656 3.960 -0.027 0.000 0.260 188 G C -0.016 174.916 174.900 0.052 0.000 0.976 188 G CA 0.135 45.155 45.100 -0.134 0.000 0.655 188 G HN 0.321 nan 8.290 nan 0.000 0.533 189 F N -1.410 118.716 119.950 0.294 0.000 2.408 189 F HA 0.607 5.119 4.527 -0.026 0.000 0.325 189 F C 0.669 176.770 175.800 0.502 0.000 1.082 189 F CA -1.373 56.870 58.000 0.406 0.000 1.032 189 F CB 0.659 39.862 39.000 0.338 0.000 1.259 189 F HN 0.017 nan 8.300 nan 0.000 0.503 190 W N 2.314 124.096 121.300 0.803 0.000 2.160 190 W HA 0.189 4.834 4.660 -0.026 0.000 0.464 190 W C 0.002 176.871 176.519 0.582 0.000 0.914 190 W CA -0.056 57.695 57.345 0.677 0.000 1.742 190 W CB -0.332 29.483 29.460 0.592 0.000 1.780 190 W HN 0.278 nan 8.180 nan 0.000 0.307 191 E N 4.605 125.186 120.200 0.634 0.000 2.158 191 E HA 0.339 4.673 4.350 -0.027 0.000 0.271 191 E C -0.462 176.435 176.600 0.494 0.000 0.911 191 E CA -0.751 55.947 56.400 0.498 0.000 0.767 191 E CB 1.304 31.220 29.700 0.360 0.000 1.120 191 E HN 0.373 nan 8.360 nan 0.000 0.405 192 W N 2.213 123.639 121.300 0.210 0.000 3.047 192 W HA 0.502 5.145 4.660 -0.029 0.000 0.341 192 W C -1.682 174.908 176.519 0.119 0.000 1.225 192 W CA -1.065 56.370 57.345 0.150 0.000 1.150 192 W CB 0.617 30.160 29.460 0.139 0.000 1.470 192 W HN 0.242 nan 8.180 nan 0.000 0.578 193 T N 2.119 116.751 114.554 0.129 0.000 2.842 193 T HA 0.251 4.585 4.350 -0.027 0.000 0.308 193 T C -0.060 174.619 174.700 -0.036 0.000 1.041 193 T CA -0.150 61.899 62.100 -0.085 0.000 0.964 193 T CB 0.963 69.857 68.868 0.044 0.000 0.972 193 T HN 0.510 nan 8.240 nan 0.000 0.460 194 S N 2.161 117.556 115.700 -0.509 0.000 2.564 194 S HA 0.164 4.618 4.470 -0.027 0.000 0.278 194 S C 1.520 176.220 174.600 0.167 0.000 1.333 194 S CA -0.319 57.855 58.200 -0.043 0.000 1.048 194 S CB 0.421 63.542 63.200 -0.131 0.000 0.900 194 S HN 0.788 nan 8.310 nan 0.000 0.505 195 T N 1.526 116.258 114.554 0.296 0.000 3.107 195 T HA 0.551 4.885 4.350 -0.027 0.000 0.249 195 T C 1.007 175.928 174.700 0.369 0.000 1.096 195 T CA 0.208 62.476 62.100 0.280 0.000 1.012 195 T CB -0.260 68.763 68.868 0.258 0.000 0.977 195 T HN 1.218 nan 8.240 nan 0.000 0.527 196 G N 0.866 109.885 108.800 0.366 0.000 2.334 196 G HA2 0.384 4.328 3.960 -0.027 0.000 0.249 196 G HA3 0.384 4.328 3.960 -0.027 0.000 0.249 196 G C -1.894 173.012 174.900 0.009 0.000 1.327 196 G CA -0.417 44.712 45.100 0.048 0.000 0.979 196 G HN 0.854 nan 8.290 nan 0.000 0.471 197 Y N -1.860 117.967 120.300 -0.789 0.000 2.592 197 Y HA 0.893 5.427 4.550 -0.027 0.000 0.334 197 Y C -0.428 175.104 175.900 -0.613 0.000 1.136 197 Y CA -0.889 56.910 58.100 -0.502 0.000 1.042 197 Y CB 1.078 39.361 38.460 -0.294 0.000 1.325 197 Y HN 1.903 nan 8.280 nan 0.000 0.457 198 A N 1.589 124.131 122.820 -0.463 0.000 2.454 198 A HA 0.834 5.138 4.320 -0.027 0.000 0.302 198 A C -1.923 175.540 177.584 -0.202 0.000 1.079 198 A CA -0.935 50.897 52.037 -0.341 0.000 0.731 198 A CB 1.768 20.685 19.000 -0.139 0.000 1.299 198 A HN 0.851 nan 8.150 nan 0.000 0.413 199 V N 2.133 122.028 119.914 -0.032 0.000 2.384 199 V HA 0.624 4.728 4.120 -0.027 0.000 0.287 199 V C 1.194 177.296 176.094 0.013 0.000 1.020 199 V CA 0.833 63.193 62.300 0.099 0.000 0.850 199 V CB 0.345 32.267 31.823 0.165 0.000 0.987 199 V HN 2.167 nan 8.190 nan 0.000 0.436 200 G N 5.259 114.077 108.800 0.029 0.000 2.622 200 G HA2 -0.314 3.630 3.960 -0.027 0.000 0.307 200 G HA3 -0.314 3.630 3.960 -0.027 0.000 0.307 200 G C 0.834 175.712 174.900 -0.036 0.000 1.226 200 G CA 0.638 45.728 45.100 -0.017 0.000 0.997 200 G HN 1.528 nan 8.290 nan 0.000 0.551 201 S N 0.688 116.363 115.700 -0.042 0.000 2.582 201 S HA 0.571 5.025 4.470 -0.027 0.000 0.234 201 S C 1.352 175.925 174.600 -0.044 0.000 0.961 201 S CA 0.785 58.959 58.200 -0.043 0.000 0.953 201 S CB 0.659 63.835 63.200 -0.039 0.000 0.800 201 S HN 1.573 nan 8.310 nan 0.000 0.471 202 G N 1.385 110.156 108.800 -0.048 0.000 3.348 202 G HA2 0.551 4.495 3.960 -0.027 0.000 0.180 202 G HA3 0.551 4.495 3.960 -0.027 0.000 0.180 202 G C -0.328 174.536 174.900 -0.061 0.000 1.915 202 G CA -0.422 44.647 45.100 -0.052 0.000 0.937 202 G HN 0.400 nan 8.290 nan 0.000 0.564 203 F N -1.127 118.694 119.950 -0.216 0.000 2.846 203 F HA 0.699 5.207 4.527 -0.031 0.000 0.388 203 F C -0.320 175.304 175.800 -0.293 0.000 1.259 203 F CA -0.831 57.000 58.000 -0.281 0.000 1.118 203 F CB 1.972 40.852 39.000 -0.199 0.000 1.512 203 F HN 0.322 nan 8.300 nan 0.000 0.502 204 S N 1.433 116.989 115.700 -0.241 0.000 2.746 204 S HA 0.489 4.943 4.470 -0.027 0.000 0.273 204 S C -1.228 173.354 174.600 -0.031 0.000 1.172 204 S CA -0.243 57.948 58.200 -0.015 0.000 1.116 204 S CB 0.470 63.756 63.200 0.144 0.000 1.057 204 S HN 0.854 nan 8.310 nan 0.000 0.483 205 T N 2.920 117.467 114.554 -0.013 0.000 2.952 205 T HA 0.537 4.871 4.350 -0.027 0.000 0.305 205 T C -0.684 174.061 174.700 0.075 0.000 1.064 205 T CA -0.431 61.699 62.100 0.050 0.000 1.008 205 T CB 1.371 70.287 68.868 0.079 0.000 1.078 205 T HN 0.419 nan 8.240 nan 0.000 0.459 206 S N 4.353 120.089 115.700 0.061 0.000 2.498 206 S HA 0.395 4.849 4.470 -0.027 0.000 0.281 206 S C 0.246 174.862 174.600 0.027 0.000 1.265 206 S CA -0.346 57.884 58.200 0.051 0.000 1.071 206 S CB -0.376 62.849 63.200 0.042 0.000 0.894 206 S HN 0.569 nan 8.310 nan 0.000 0.491 212 G N 1.426 110.134 108.800 -0.154 0.000 2.646 212 G HA2 0.614 4.558 3.960 -0.027 0.000 0.291 212 G HA3 0.614 4.558 3.960 -0.027 0.000 0.291 212 G C -1.068 173.894 174.900 0.104 0.000 1.445 212 G CA -0.766 44.344 45.100 0.017 0.000 0.814 212 G HN 0.559 nan 8.290 nan 0.000 0.495 213 I N -1.394 119.338 120.570 0.271 0.000 2.493 213 I HA 0.863 5.017 4.170 -0.027 0.000 0.298 213 I C 0.253 176.694 176.117 0.541 0.000 0.998 213 I CA -1.232 60.294 61.300 0.376 0.000 1.137 213 I CB 2.376 40.437 38.000 0.101 0.000 1.310 213 I HN 0.667 nan 8.210 nan 0.000 0.445 214 A N 3.773 126.972 122.820 0.632 0.000 2.310 214 A HA 0.489 4.793 4.320 -0.027 0.000 0.300 214 A C -0.747 177.112 177.584 0.457 0.000 1.269 214 A CA -0.123 52.240 52.037 0.543 0.000 0.909 214 A CB -0.059 19.170 19.000 0.382 0.000 1.144 214 A HN 0.754 nan 8.150 nan 0.000 0.540 215 D N 2.530 123.149 120.400 0.365 0.000 2.389 215 D HA 0.224 4.848 4.640 -0.027 0.000 0.256 215 D C 1.272 177.722 176.300 0.251 0.000 1.239 215 D CA 0.273 54.444 54.000 0.285 0.000 0.925 215 D CB 1.009 41.935 40.800 0.211 0.000 1.145 215 D HN 0.429 nan 8.370 nan 0.000 0.542 216 T N -0.197 114.493 114.554 0.227 0.000 3.007 216 T HA 0.032 4.366 4.350 -0.027 0.000 0.270 216 T C 1.562 176.399 174.700 0.228 0.000 1.107 216 T CA 0.737 62.966 62.100 0.216 0.000 1.118 216 T CB 0.077 69.068 68.868 0.205 0.000 0.889 216 T HN 0.316 nan 8.240 nan 0.000 0.506 217 G N 0.350 109.270 108.800 0.200 0.000 3.337 217 G HA2 0.331 4.275 3.960 -0.027 0.000 0.246 217 G HA3 0.331 4.275 3.960 -0.027 0.000 0.246 217 G C 0.041 175.040 174.900 0.165 0.000 1.131 217 G CA -0.346 44.859 45.100 0.174 0.000 0.773 217 G HN 0.463 nan 8.290 nan 0.000 0.544 218 T N 0.280 114.948 114.554 0.190 0.000 2.779 218 T HA 0.338 4.672 4.350 -0.027 0.000 0.280 218 T C 1.378 176.214 174.700 0.227 0.000 0.987 218 T CA -0.314 61.897 62.100 0.186 0.000 0.966 218 T CB 1.879 70.843 68.868 0.160 0.000 0.933 218 T HN -0.009 nan 8.240 nan 0.000 0.442 219 T N 3.453 118.137 114.554 0.218 0.000 2.737 219 T HA 0.103 4.437 4.350 -0.027 0.000 0.265 219 T C 0.954 175.752 174.700 0.163 0.000 1.038 219 T CA 1.020 63.253 62.100 0.222 0.000 1.144 219 T CB -0.050 68.931 68.868 0.189 0.000 0.866 219 T HN 0.331 nan 8.240 nan 0.000 0.434 220 L N 0.276 121.562 121.223 0.106 0.000 2.347 220 L HA 0.592 4.916 4.340 -0.027 0.000 0.268 220 L C -0.666 176.148 176.870 -0.093 0.000 1.019 220 L CA -1.295 53.463 54.840 -0.137 0.000 0.806 220 L CB 0.850 42.621 42.059 -0.479 0.000 1.339 220 L HN 0.093 nan 8.230 nan 0.000 0.463 221 L N 0.840 121.874 121.223 -0.315 0.000 2.277 221 L HA 0.384 4.708 4.340 -0.027 0.000 0.284 221 L C -1.365 175.230 176.870 -0.458 0.000 1.028 221 L CA -0.027 54.637 54.840 -0.293 0.000 0.835 221 L CB 0.135 42.002 42.059 -0.321 0.000 1.215 221 L HN 0.191 nan 8.230 nan 0.000 0.425 222 Y N 5.828 125.958 120.300 -0.282 0.000 2.331 222 Y HA 0.667 5.202 4.550 -0.025 0.000 0.338 222 Y C -0.204 175.499 175.900 -0.329 0.000 0.976 222 Y CA -0.580 57.376 58.100 -0.240 0.000 1.137 222 Y CB 1.441 39.814 38.460 -0.145 0.000 1.172 222 Y HN 0.462 nan 8.280 nan 0.000 0.478 223 L N 5.125 126.241 121.223 -0.178 0.000 2.350 223 L HA 0.568 4.892 4.340 -0.027 0.000 0.260 223 L C -2.491 174.293 176.870 -0.142 0.000 1.015 223 L CA -2.724 51.965 54.840 -0.251 0.000 0.821 223 L CB 2.637 44.469 42.059 -0.380 0.000 1.370 223 L HN 0.364 nan 8.230 nan 0.000 0.416 224 P HA -0.115 nan 4.420 nan 0.000 0.263 224 P C 0.292 177.557 177.300 -0.058 0.000 1.168 224 P CA 0.338 63.391 63.100 -0.079 0.000 0.759 224 P CB 0.579 32.225 31.700 -0.090 0.000 0.782 225 A N 4.221 127.038 122.820 -0.005 0.000 1.915 225 A HA -0.282 4.022 4.320 -0.027 0.000 0.220 225 A C 2.074 179.678 177.584 0.033 0.000 1.198 225 A CA 3.088 55.150 52.037 0.042 0.000 0.647 225 A CB -2.081 16.950 19.000 0.051 0.000 0.825 225 A HN 0.649 nan 8.150 nan 0.000 0.456 226 T N -3.233 111.322 114.554 0.002 0.000 2.985 226 T HA 0.022 4.356 4.350 -0.027 0.000 0.266 226 T C 1.643 176.319 174.700 -0.041 0.000 1.076 226 T CA 1.173 63.276 62.100 0.005 0.000 1.135 226 T CB -0.512 68.364 68.868 0.014 0.000 0.890 226 T HN 0.097 nan 8.240 nan 0.000 0.480 227 V N 1.696 121.528 119.914 -0.137 0.000 2.270 227 V HA -0.139 3.965 4.120 -0.027 0.000 0.245 227 V C 2.936 178.911 176.094 -0.198 0.000 1.043 227 V CA 1.524 63.639 62.300 -0.308 0.000 1.014 227 V CB -0.805 30.730 31.823 -0.481 0.000 0.645 227 V HN 0.391 nan 8.190 nan 0.000 0.447 228 V N 0.185 120.007 119.914 -0.153 0.000 2.324 228 V HA -0.295 3.809 4.120 -0.027 0.000 0.250 228 V C 2.693 178.770 176.094 -0.028 0.000 1.060 228 V CA 2.467 64.710 62.300 -0.096 0.000 1.042 228 V CB -0.971 30.854 31.823 0.004 0.000 0.650 228 V HN 0.651 nan 8.190 nan 0.000 0.450 229 S N 0.099 115.823 115.700 0.039 0.000 2.383 229 S HA -0.139 4.315 4.470 -0.027 0.000 0.227 229 S C 2.120 176.744 174.600 0.040 0.000 1.026 229 S CA 1.461 59.713 58.200 0.087 0.000 0.981 229 S CB -0.307 62.979 63.200 0.142 0.000 0.818 229 S HN 0.615 nan 8.310 nan 0.000 0.472 230 A N 0.239 123.074 122.820 0.023 0.000 1.908 230 A HA -0.068 4.236 4.320 -0.027 0.000 0.218 230 A C 2.027 179.606 177.584 -0.008 0.000 1.181 230 A CA 1.679 53.739 52.037 0.039 0.000 0.627 230 A CB -1.258 17.809 19.000 0.112 0.000 0.818 230 A HN 0.800 nan 8.150 nan 0.000 0.445 231 Y N -1.305 118.871 120.300 -0.207 0.000 2.109 231 Y HA -0.234 4.297 4.550 -0.031 0.000 0.285 231 Y C 2.103 177.714 175.900 -0.481 0.000 1.131 231 Y CA 1.991 59.850 58.100 -0.401 0.000 1.121 231 Y CB -0.393 37.608 38.460 -0.763 0.000 0.987 231 Y HN 0.419 nan 8.280 nan 0.000 0.495 232 W N 0.000 121.125 121.300 -0.292 0.000 2.699 232 W HA 0.031 4.679 4.660 -0.019 0.000 0.249 232 W C 2.433 178.798 176.519 -0.258 0.000 1.280 232 W CA 0.635 57.751 57.345 -0.382 0.000 1.345 232 W CB -0.297 28.839 29.460 -0.540 0.000 1.128 232 W HN 0.176 nan 8.180 nan 0.000 0.642 233 A N 0.155 122.959 122.820 -0.028 0.000 1.978 233 A HA -0.227 4.077 4.320 -0.027 0.000 0.220 233 A C 1.925 179.463 177.584 -0.076 0.000 1.170 233 A CA 1.236 53.264 52.037 -0.015 0.000 0.636 233 A CB -0.389 18.609 19.000 -0.002 0.000 0.810 233 A HN 0.263 nan 8.150 nan 0.000 0.448 234 Q N -0.338 119.340 119.800 -0.203 0.000 2.444 234 Q HA 0.090 4.414 4.340 -0.027 0.000 0.206 234 Q C -0.203 175.679 176.000 -0.196 0.000 0.948 234 Q CA 0.356 56.031 55.803 -0.213 0.000 0.946 234 Q CB -0.071 28.487 28.738 -0.300 0.000 1.027 234 Q HN 0.444 nan 8.270 nan 0.000 0.513 235 V N 2.317 122.138 119.914 -0.155 0.000 2.311 235 V HA 0.182 4.286 4.120 -0.027 0.000 0.275 235 V C 0.366 176.502 176.094 0.070 0.000 1.022 235 V CA -0.878 61.406 62.300 -0.027 0.000 0.830 235 V CB 1.091 32.946 31.823 0.053 0.000 1.012 235 V HN 0.141 nan 8.190 nan 0.000 0.452 236 S N 3.186 118.922 115.700 0.060 0.000 2.516 236 S HA 0.532 4.986 4.470 -0.027 0.000 0.282 236 S C 0.731 175.396 174.600 0.108 0.000 1.286 236 S CA 0.304 58.547 58.200 0.072 0.000 1.066 236 S CB 0.623 63.854 63.200 0.052 0.000 0.884 236 S HN 2.350 nan 8.310 nan 0.000 0.491 237 G N 2.522 111.387 108.800 0.108 0.000 2.894 237 G HA2 0.113 4.057 3.960 -0.027 0.000 0.263 237 G HA3 0.113 4.057 3.960 -0.027 0.000 0.263 237 G C -0.543 174.451 174.900 0.156 0.000 1.013 237 G CA -0.328 44.841 45.100 0.115 0.000 1.226 237 G HN 1.668 nan 8.290 nan 0.000 0.563 238 K N -1.969 118.503 120.400 0.119 0.000 3.723 238 K HA 0.427 4.731 4.320 -0.027 0.000 0.461 238 K C -0.767 175.784 176.600 -0.081 0.000 1.156 238 K CA -0.426 55.903 56.287 0.070 0.000 0.949 238 K CB -0.179 32.337 32.500 0.027 0.000 1.327 238 K HN 0.976 nan 8.250 nan 0.000 0.495 239 S N 0.666 116.189 115.700 -0.294 0.000 2.523 239 S HA 0.376 4.830 4.470 -0.027 0.000 0.275 239 S C -0.685 173.769 174.600 -0.243 0.000 1.281 239 S CA -0.101 57.782 58.200 -0.529 0.000 1.050 239 S CB 0.674 63.362 63.200 -0.854 0.000 0.937 239 S HN 0.580 nan 8.310 nan 0.000 0.492 240 S N 3.833 119.427 115.700 -0.176 0.000 2.530 240 S HA 0.369 4.823 4.470 -0.027 0.000 0.322 240 S C 1.123 175.684 174.600 -0.064 0.000 1.085 240 S CA -0.738 57.413 58.200 -0.082 0.000 1.096 240 S CB 1.180 64.361 63.200 -0.031 0.000 0.988 240 S HN 0.705 nan 8.310 nan 0.000 0.466 241 S N 3.941 119.606 115.700 -0.060 0.000 2.369 241 S HA -0.185 4.269 4.470 -0.027 0.000 0.225 241 S C 2.281 176.864 174.600 -0.028 0.000 1.043 241 S CA 2.203 60.378 58.200 -0.042 0.000 1.074 241 S CB -0.773 62.404 63.200 -0.037 0.000 0.962 241 S HN 1.038 nan 8.310 nan 0.000 0.433 242 S N 1.508 117.193 115.700 -0.025 0.000 2.390 242 S HA -0.182 4.272 4.470 -0.027 0.000 0.234 242 S C 1.792 176.376 174.600 -0.026 0.000 1.063 242 S CA 1.985 60.171 58.200 -0.023 0.000 1.108 242 S CB -0.973 62.215 63.200 -0.019 0.000 0.975 242 S HN 0.394 nan 8.310 nan 0.000 0.442 243 V N 0.388 120.292 119.914 -0.016 0.000 3.590 243 V HA 0.504 4.608 4.120 -0.027 0.000 0.265 243 V C 1.615 177.692 176.094 -0.029 0.000 1.239 243 V CA 0.191 62.472 62.300 -0.031 0.000 1.117 243 V CB -0.973 30.853 31.823 0.006 0.000 0.818 243 V HN 0.927 nan 8.190 nan 0.000 0.451 244 G N -0.291 108.521 108.800 0.020 0.000 2.207 244 G HA2 0.295 4.239 3.960 -0.027 0.000 0.216 244 G HA3 0.295 4.239 3.960 -0.027 0.000 0.216 244 G C 0.272 175.258 174.900 0.144 0.000 1.053 244 G CA -0.123 45.001 45.100 0.039 0.000 0.764 244 G HN 1.492 nan 8.290 nan 0.000 0.495 245 G N -1.837 107.040 108.800 0.129 0.000 2.343 245 G HA2 0.508 4.452 3.960 -0.027 0.000 0.289 245 G HA3 0.508 4.452 3.960 -0.027 0.000 0.289 245 G C -0.683 174.127 174.900 -0.150 0.000 1.295 245 G CA -0.523 44.605 45.100 0.046 0.000 0.869 245 G HN 0.774 nan 8.290 nan 0.000 0.522 246 Y N 0.216 120.298 120.300 -0.365 0.000 2.544 246 Y HA 0.374 4.910 4.550 -0.024 0.000 0.330 246 Y C 1.257 176.834 175.900 -0.539 0.000 1.136 246 Y CA 0.630 58.366 58.100 -0.606 0.000 1.417 246 Y CB 1.093 38.794 38.460 -1.266 0.000 1.229 246 Y HN 0.610 nan 8.280 nan 0.000 0.532 247 V N 3.164 122.992 119.914 -0.142 0.000 2.769 247 V HA 0.859 4.963 4.120 -0.027 0.000 0.312 247 V C -0.968 175.197 176.094 0.120 0.000 1.061 247 V CA -1.150 61.157 62.300 0.010 0.000 0.931 247 V CB 1.798 33.656 31.823 0.057 0.000 1.010 247 V HN 0.593 nan 8.190 nan 0.000 0.433 248 F N 1.728 121.651 119.950 -0.044 0.000 2.645 248 F HA 0.977 5.489 4.527 -0.025 0.000 0.310 248 F C -3.176 172.669 175.800 0.076 0.000 1.102 248 F CA -3.059 54.963 58.000 0.037 0.000 0.952 248 F CB 1.221 40.289 39.000 0.114 0.000 1.326 248 F HN 0.339 nan 8.300 nan 0.000 0.456 249 P HA 0.076 nan 4.420 nan 0.000 0.263 249 P C 0.526 177.739 177.300 -0.145 0.000 1.195 249 P CA 0.046 63.119 63.100 -0.045 0.000 0.762 249 P CB 0.676 32.429 31.700 0.089 0.000 0.799 250 c N 1.976 120.450 118.600 -0.210 0.000 2.410 250 c HA -0.137 4.417 4.570 -0.027 0.000 0.281 250 c C 2.632 176.738 174.090 0.026 0.000 1.318 250 c CA 1.561 57.798 56.329 -0.153 0.000 1.776 250 c CB -1.733 40.716 42.510 -0.102 0.000 1.942 250 c HN 0.591 nan 8.230 nan 0.000 0.508 251 S N 1.558 117.286 115.700 0.047 0.000 2.407 251 S HA -0.088 4.366 4.470 -0.027 0.000 0.235 251 S C 1.055 175.740 174.600 0.142 0.000 1.036 251 S CA 1.104 59.355 58.200 0.085 0.000 1.013 251 S CB -0.481 62.760 63.200 0.069 0.000 0.820 251 S HN 0.760 nan 8.310 nan 0.000 0.476 252 A N 1.857 124.816 122.820 0.232 0.000 2.371 252 A HA 0.498 4.802 4.320 -0.027 0.000 0.257 252 A C 0.331 178.060 177.584 0.241 0.000 1.089 252 A CA -0.416 51.778 52.037 0.260 0.000 0.794 252 A CB 0.153 19.388 19.000 0.392 0.000 1.029 252 A HN 0.219 nan 8.150 nan 0.000 0.488 253 T N 3.484 118.131 114.554 0.154 0.000 2.747 253 T HA 0.391 4.725 4.350 -0.027 0.000 0.301 253 T C 0.106 174.851 174.700 0.074 0.000 0.952 253 T CA 0.080 62.251 62.100 0.118 0.000 0.983 253 T CB -0.370 68.543 68.868 0.075 0.000 0.930 253 T HN 0.412 nan 8.240 nan 0.000 0.494 254 L N 5.916 127.186 121.223 0.077 0.000 2.397 254 L HA 0.330 4.654 4.340 -0.027 0.000 0.271 254 L C -1.691 175.172 176.870 -0.011 0.000 1.148 254 L CA -2.092 52.736 54.840 -0.020 0.000 0.825 254 L CB 0.321 42.371 42.059 -0.015 0.000 1.117 254 L HN 0.351 nan 8.230 nan 0.000 0.456 255 P HA 0.101 nan 4.420 nan 0.000 0.274 255 P C -0.505 176.859 177.300 0.106 0.000 1.237 255 P CA -0.612 62.472 63.100 -0.027 0.000 0.793 255 P CB 0.749 32.369 31.700 -0.133 0.000 0.977 256 S N 1.264 117.002 115.700 0.064 0.000 2.580 256 S HA 0.270 4.724 4.470 -0.027 0.000 0.266 256 S C -0.460 174.263 174.600 0.205 0.000 1.354 256 S CA -0.193 58.051 58.200 0.074 0.000 1.008 256 S CB -0.174 63.021 63.200 -0.008 0.000 0.898 256 S HN 0.399 nan 8.310 nan 0.000 0.555 257 F N 0.349 120.299 119.950 -0.001 0.000 2.529 257 F HA 0.530 5.041 4.527 -0.025 0.000 0.320 257 F C -0.353 175.496 175.800 0.081 0.000 1.118 257 F CA -0.300 57.714 58.000 0.023 0.000 0.915 257 F CB 2.084 41.006 39.000 -0.131 0.000 1.161 257 F HN 0.686 nan 8.300 nan 0.000 0.445 258 T N 7.110 121.350 114.554 -0.523 0.000 2.797 258 T HA 0.583 4.917 4.350 -0.027 0.000 0.279 258 T C -1.280 173.207 174.700 -0.356 0.000 0.991 258 T CA -0.251 61.656 62.100 -0.321 0.000 0.979 258 T CB 0.756 69.515 68.868 -0.182 0.000 0.943 258 T HN 0.411 nan 8.240 nan 0.000 0.444 259 F N 0.126 120.037 119.950 -0.065 0.000 2.556 259 F HA 0.847 5.361 4.527 -0.023 0.000 0.314 259 F C 0.052 175.957 175.800 0.175 0.000 1.106 259 F CA -1.372 56.719 58.000 0.152 0.000 0.911 259 F CB 0.948 40.205 39.000 0.428 0.000 1.190 259 F HN 0.627 nan 8.300 nan 0.000 0.448 260 G N 1.489 110.546 108.800 0.429 0.000 2.400 260 G HA2 0.565 4.509 3.960 -0.027 0.000 0.301 260 G HA3 0.565 4.509 3.960 -0.027 0.000 0.301 260 G C -1.693 173.354 174.900 0.244 0.000 1.154 260 G CA -0.949 44.282 45.100 0.219 0.000 0.852 260 G HN 0.751 nan 8.290 nan 0.000 0.511 261 V N 2.308 122.227 119.914 0.009 0.000 2.445 261 V HA 0.625 4.729 4.120 -0.027 0.000 0.283 261 V C 1.027 177.109 176.094 -0.020 0.000 1.014 261 V CA 0.445 62.734 62.300 -0.018 0.000 0.852 261 V CB 0.237 31.869 31.823 -0.320 0.000 1.021 261 V HN 1.671 nan 8.190 nan 0.000 0.435 262 G N 5.097 113.937 108.800 0.067 0.000 2.596 262 G HA2 -0.349 3.595 3.960 -0.027 0.000 0.304 262 G HA3 -0.349 3.595 3.960 -0.027 0.000 0.304 262 G C 1.213 176.100 174.900 -0.021 0.000 1.189 262 G CA 1.121 46.244 45.100 0.039 0.000 0.986 262 G HN 1.466 nan 8.290 nan 0.000 0.548 263 S N 0.647 116.311 115.700 -0.060 0.000 2.524 263 S HA 0.642 5.096 4.470 -0.027 0.000 0.216 263 S C 1.192 175.687 174.600 -0.175 0.000 0.987 263 S CA 1.300 59.431 58.200 -0.115 0.000 0.909 263 S CB 0.129 63.278 63.200 -0.086 0.000 0.781 263 S HN 2.038 nan 8.310 nan 0.000 0.521 264 A N 2.167 124.892 122.820 -0.160 0.000 2.286 264 A HA 0.737 5.041 4.320 -0.027 0.000 0.286 264 A C 0.050 177.480 177.584 -0.258 0.000 1.097 264 A CA -0.746 51.174 52.037 -0.195 0.000 0.821 264 A CB 0.532 19.427 19.000 -0.175 0.000 1.076 264 A HN 0.310 nan 8.150 nan 0.000 0.490 265 R N 1.198 121.531 120.500 -0.279 0.000 2.480 265 R HA 0.467 4.791 4.340 -0.027 0.000 0.306 265 R C -1.168 174.909 176.300 -0.372 0.000 0.958 265 R CA -0.631 55.274 56.100 -0.325 0.000 0.861 265 R CB 1.159 31.288 30.300 -0.286 0.000 1.171 265 R HN 0.564 nan 8.270 nan 0.000 0.445 266 I N 3.094 123.314 120.570 -0.584 0.000 2.392 266 I HA 0.367 4.521 4.170 -0.027 0.000 0.295 266 I C 0.134 175.962 176.117 -0.482 0.000 0.985 266 I CA -1.000 59.937 61.300 -0.604 0.000 1.221 266 I CB 1.809 39.207 38.000 -1.003 0.000 1.366 266 I HN 0.143 nan 8.210 nan 0.000 0.467 267 V N 6.896 126.671 119.914 -0.233 0.000 2.407 267 V HA 0.411 4.515 4.120 -0.027 0.000 0.291 267 V C 0.260 176.319 176.094 -0.058 0.000 1.018 267 V CA -0.594 61.632 62.300 -0.124 0.000 0.842 267 V CB 1.985 33.732 31.823 -0.127 0.000 0.996 267 V HN 0.412 nan 8.190 nan 0.000 0.426 268 I N 7.662 128.267 120.570 0.058 0.000 2.322 268 I HA 0.263 4.417 4.170 -0.027 0.000 0.292 268 I C -2.115 173.899 176.117 -0.172 0.000 1.060 268 I CA -1.735 59.580 61.300 0.024 0.000 1.309 268 I CB 1.269 39.419 38.000 0.250 0.000 1.415 268 I HN 0.358 nan 8.210 nan 0.000 0.492 269 P HA 0.019 nan 4.420 nan 0.000 0.268 269 P C 1.111 178.261 177.300 -0.250 0.000 1.205 269 P CA 0.058 62.887 63.100 -0.451 0.000 0.771 269 P CB 0.809 32.071 31.700 -0.732 0.000 0.858 270 G N 3.030 111.778 108.800 -0.086 0.000 2.556 270 G HA2 -0.308 3.636 3.960 -0.027 0.000 0.220 270 G HA3 -0.308 3.636 3.960 -0.027 0.000 0.220 270 G C 0.960 175.919 174.900 0.098 0.000 1.156 270 G CA 0.787 45.903 45.100 0.027 0.000 0.766 270 G HN 0.452 nan 8.290 nan 0.000 0.583 271 D N -0.266 120.190 120.400 0.093 0.000 2.221 271 D HA -0.104 4.520 4.640 -0.027 0.000 0.204 271 D C 2.008 178.558 176.300 0.416 0.000 0.982 271 D CA 0.745 54.893 54.000 0.245 0.000 0.857 271 D CB -0.226 40.708 40.800 0.223 0.000 0.934 271 D HN 0.387 nan 8.370 nan 0.000 0.475 272 Y N 0.529 120.821 120.300 -0.012 0.000 2.352 272 Y HA -0.020 4.521 4.550 -0.015 0.000 0.292 272 Y C 2.354 178.399 175.900 0.243 0.000 1.136 272 Y CA -0.011 58.150 58.100 0.102 0.000 1.227 272 Y CB -0.481 37.981 38.460 0.003 0.000 0.991 272 Y HN 0.014 nan 8.280 nan 0.000 0.545 273 I N -0.975 119.798 120.570 0.339 0.000 3.228 273 I HA -0.068 4.086 4.170 -0.027 0.000 0.279 273 I C 0.582 176.935 176.117 0.394 0.000 1.221 273 I CA 0.280 61.722 61.300 0.236 0.000 1.458 273 I CB -0.022 37.955 38.000 -0.037 0.000 1.105 273 I HN -0.134 nan 8.210 nan 0.000 0.445 274 D N 1.288 121.975 120.400 0.477 0.000 2.380 274 D HA -0.131 4.493 4.640 -0.027 0.000 0.270 274 D C 0.987 177.637 176.300 0.582 0.000 1.363 274 D CA 0.373 54.795 54.000 0.704 0.000 1.057 274 D CB 0.179 41.352 40.800 0.621 0.000 1.096 274 D HN 0.063 nan 8.370 nan 0.000 0.524 275 F N 2.785 122.983 119.950 0.413 0.000 2.113 275 F HA 0.110 4.620 4.527 -0.029 0.000 0.297 275 F C 1.660 177.622 175.800 0.269 0.000 1.103 275 F CA 1.714 59.910 58.000 0.326 0.000 1.248 275 F CB -0.067 39.138 39.000 0.342 0.000 0.999 275 F HN 0.525 nan 8.300 nan 0.000 0.475 276 G N -1.388 107.597 108.800 0.307 0.000 2.359 276 G HA2 0.155 4.099 3.960 -0.027 0.000 0.314 276 G HA3 0.155 4.099 3.960 -0.027 0.000 0.314 276 G C -3.109 171.858 174.900 0.111 0.000 1.364 276 G CA -0.938 44.234 45.100 0.120 0.000 0.978 276 G HN -0.086 nan 8.290 nan 0.000 0.615 277 P HA 0.269 nan 4.420 nan 0.000 0.275 277 P C 1.493 178.816 177.300 0.039 0.000 1.227 277 P CA -0.325 62.779 63.100 0.007 0.000 0.781 277 P CB 0.820 32.509 31.700 -0.018 0.000 0.906 278 I N -0.313 120.280 120.570 0.037 0.000 2.493 278 I HA -0.031 4.123 4.170 -0.027 0.000 0.254 278 I C 0.761 176.877 176.117 -0.002 0.000 1.160 278 I CA 1.055 62.375 61.300 0.034 0.000 1.445 278 I CB -0.135 37.885 38.000 0.032 0.000 1.086 278 I HN 0.214 nan 8.210 nan 0.000 0.433 279 S N -0.294 115.401 115.700 -0.007 0.000 2.618 279 S HA 0.436 4.890 4.470 -0.027 0.000 0.277 279 S C -0.197 174.393 174.600 -0.017 0.000 1.138 279 S CA -0.561 57.630 58.200 -0.015 0.000 0.844 279 S CB 1.752 64.941 63.200 -0.018 0.000 1.127 279 S HN 0.260 nan 8.310 nan 0.000 0.474 280 T N 2.201 116.743 114.554 -0.020 0.000 2.867 280 T HA 0.472 4.806 4.350 -0.027 0.000 0.297 280 T C 1.015 175.703 174.700 -0.021 0.000 0.989 280 T CA 1.204 63.290 62.100 -0.023 0.000 1.159 280 T CB 0.228 69.081 68.868 -0.026 0.000 0.928 280 T HN 1.560 nan 8.240 nan 0.000 0.538 281 G N 2.830 111.617 108.800 -0.022 0.000 2.164 281 G HA2 -0.179 3.765 3.960 -0.027 0.000 0.212 281 G HA3 -0.179 3.765 3.960 -0.027 0.000 0.212 281 G C 0.166 175.055 174.900 -0.019 0.000 1.031 281 G CA -0.311 44.778 45.100 -0.019 0.000 0.730 281 G HN 1.075 nan 8.290 nan 0.000 0.501 282 S N -1.947 113.710 115.700 -0.071 0.000 3.740 282 S HA -0.192 4.262 4.470 -0.027 0.000 0.856 282 S C 0.764 175.278 174.600 -0.144 0.000 1.243 282 S CA 0.726 58.862 58.200 -0.107 0.000 0.842 282 S CB -0.496 62.676 63.200 -0.045 0.000 1.015 282 S HN 1.440 nan 8.310 nan 0.000 0.290 283 c N 4.312 122.720 118.600 -0.320 0.000 2.435 283 c HA 0.696 5.250 4.570 -0.027 0.000 0.333 283 c C 0.311 174.362 174.090 -0.066 0.000 1.202 283 c CA -0.725 55.440 56.329 -0.272 0.000 1.830 283 c CB 0.731 42.898 42.510 -0.572 0.000 2.326 283 c HN 0.779 nan 8.230 nan 0.000 0.507 284 F N 1.953 121.934 119.950 0.051 0.000 2.412 284 F HA 0.522 5.034 4.527 -0.024 0.000 0.348 284 F C 0.843 176.866 175.800 0.372 0.000 1.102 284 F CA -0.031 58.064 58.000 0.159 0.000 1.196 284 F CB 0.559 39.651 39.000 0.153 0.000 1.144 284 F HN 0.703 nan 8.300 nan 0.000 0.541 285 G N 2.932 111.437 108.800 -0.493 0.000 2.432 285 G HA2 0.388 4.331 3.960 -0.027 0.000 0.257 285 G HA3 0.388 4.331 3.960 -0.027 0.000 0.257 285 G C 0.743 175.470 174.900 -0.289 0.000 1.238 285 G CA -0.210 44.781 45.100 -0.182 0.000 0.838 285 G HN 1.048 nan 8.290 nan 0.000 0.547 286 G N 0.517 109.368 108.800 0.085 0.000 2.939 286 G HA2 0.246 4.190 3.960 -0.027 0.000 0.210 286 G HA3 0.246 4.190 3.960 -0.027 0.000 0.210 286 G C 0.428 175.192 174.900 -0.226 0.000 1.160 286 G CA -0.042 45.035 45.100 -0.039 0.000 0.770 286 G HN 0.506 nan 8.290 nan 0.000 0.543 287 I N 0.643 121.112 120.570 -0.169 0.000 2.433 287 I HA 0.426 4.580 4.170 -0.027 0.000 0.292 287 I C -0.759 175.264 176.117 -0.156 0.000 1.001 287 I CA -0.591 60.513 61.300 -0.325 0.000 1.119 287 I CB 2.164 39.798 38.000 -0.610 0.000 1.289 287 I HN -0.092 nan 8.210 nan 0.000 0.438 288 Q N 3.028 122.624 119.800 -0.340 0.000 2.553 288 Q HA 0.461 4.785 4.340 -0.027 0.000 0.293 288 Q C -0.709 175.269 176.000 -0.036 0.000 1.038 288 Q CA -0.733 54.969 55.803 -0.169 0.000 0.777 288 Q CB 2.263 30.797 28.738 -0.340 0.000 1.487 288 Q HN 0.609 nan 8.270 nan 0.000 0.426 295 A N 1.957 124.797 122.820 0.033 0.000 1.958 295 A HA 0.209 4.513 4.320 -0.027 0.000 0.221 295 A C 2.109 179.698 177.584 0.009 0.000 1.178 295 A CA 2.175 54.222 52.037 0.018 0.000 0.642 295 A CB -1.462 17.553 19.000 0.026 0.000 0.816 295 A HN 1.145 nan 8.150 nan 0.000 0.453 296 G N -1.532 107.274 108.800 0.010 0.000 2.744 296 G HA2 0.194 4.138 3.960 -0.027 0.000 0.211 296 G HA3 0.194 4.138 3.960 -0.027 0.000 0.211 296 G C 1.363 176.249 174.900 -0.023 0.000 1.146 296 G CA 0.626 45.726 45.100 -0.001 0.000 0.787 296 G HN 0.447 nan 8.290 nan 0.000 0.534 297 I N -0.102 120.438 120.570 -0.050 0.000 2.494 297 I HA 0.185 4.339 4.170 -0.027 0.000 0.250 297 I C 2.225 178.315 176.117 -0.044 0.000 1.112 297 I CA 1.284 62.533 61.300 -0.085 0.000 1.438 297 I CB 0.339 38.227 38.000 -0.187 0.000 1.111 297 I HN 0.296 nan 8.210 nan 0.000 0.431 298 G N 1.462 110.244 108.800 -0.031 0.000 2.176 298 G HA2 -0.221 3.723 3.960 -0.027 0.000 0.232 298 G HA3 -0.221 3.723 3.960 -0.027 0.000 0.232 298 G C 0.232 175.128 174.900 -0.007 0.000 0.986 298 G CA 0.192 45.288 45.100 -0.008 0.000 0.643 298 G HN 0.435 nan 8.290 nan 0.000 0.522 299 I N -2.762 117.789 120.570 -0.032 0.000 2.752 299 I HA 0.578 4.732 4.170 -0.027 0.000 0.295 299 I C -0.625 175.451 176.117 -0.069 0.000 1.219 299 I CA -1.486 59.792 61.300 -0.037 0.000 1.030 299 I CB 1.424 39.402 38.000 -0.037 0.000 1.259 299 I HN -0.027 nan 8.210 nan 0.000 0.423 300 N N 4.818 123.477 118.700 -0.069 0.000 2.497 300 N HA 0.601 5.325 4.740 -0.027 0.000 0.271 300 N C -1.122 174.329 175.510 -0.099 0.000 1.142 300 N CA -0.090 52.889 53.050 -0.118 0.000 0.965 300 N CB 0.988 39.374 38.487 -0.167 0.000 1.077 300 N HN 0.501 nan 8.380 nan 0.000 0.462 301 I N 2.595 123.099 120.570 -0.110 0.000 2.439 301 I HA 0.231 4.385 4.170 -0.027 0.000 0.285 301 I C -0.854 175.232 176.117 -0.052 0.000 1.021 301 I CA -0.565 60.738 61.300 0.004 0.000 1.091 301 I CB 1.059 39.073 38.000 0.023 0.000 1.242 301 I HN 0.414 nan 8.210 nan 0.000 0.439 302 F N 5.229 125.245 119.950 0.110 0.000 2.515 302 F HA 0.405 4.914 4.527 -0.029 0.000 0.353 302 F C 1.200 177.103 175.800 0.173 0.000 1.213 302 F CA -0.151 57.921 58.000 0.119 0.000 1.194 302 F CB 0.355 39.486 39.000 0.218 0.000 1.488 302 F HN 0.501 nan 8.300 nan 0.000 0.619 303 G N 1.164 110.117 108.800 0.256 0.000 2.695 303 G HA2 0.072 4.016 3.960 -0.027 0.000 0.213 303 G HA3 0.072 4.016 3.960 -0.027 0.000 0.213 303 G C 0.519 175.567 174.900 0.247 0.000 1.406 303 G CA -0.353 44.900 45.100 0.255 0.000 1.049 303 G HN 0.308 nan 8.290 nan 0.000 0.573 304 D N -0.829 119.724 120.400 0.256 0.000 2.117 304 D HA -0.144 4.480 4.640 -0.027 0.000 0.197 304 D C 2.555 179.014 176.300 0.266 0.000 0.987 304 D CA 1.140 55.309 54.000 0.282 0.000 0.829 304 D CB -0.453 40.592 40.800 0.408 0.000 0.961 304 D HN 0.085 nan 8.370 nan 0.000 0.460 305 V N 0.879 120.948 119.914 0.257 0.000 2.324 305 V HA -0.299 3.805 4.120 -0.027 0.000 0.250 305 V C 2.050 178.312 176.094 0.280 0.000 1.060 305 V CA 2.539 64.992 62.300 0.254 0.000 1.042 305 V CB -0.509 31.431 31.823 0.195 0.000 0.650 305 V HN 0.200 nan 8.190 nan 0.000 0.450 306 A N -0.252 122.722 122.820 0.257 0.000 1.854 306 A HA -0.011 4.293 4.320 -0.027 0.000 0.214 306 A C 2.130 179.955 177.584 0.402 0.000 1.192 306 A CA 1.839 54.088 52.037 0.354 0.000 0.611 306 A CB -0.607 18.573 19.000 0.299 0.000 0.832 306 A HN 0.595 nan 8.150 nan 0.000 0.442 307 L N 0.191 121.600 121.223 0.309 0.000 2.093 307 L HA -0.193 4.131 4.340 -0.027 0.000 0.208 307 L C 2.521 179.487 176.870 0.161 0.000 1.085 307 L CA 1.804 56.783 54.840 0.230 0.000 0.755 307 L CB -0.532 41.611 42.059 0.140 0.000 0.904 307 L HN 0.573 nan 8.230 nan 0.000 0.435 308 K N 0.854 121.346 120.400 0.153 0.000 2.283 308 K HA -0.051 4.253 4.320 -0.027 0.000 0.202 308 K C 1.913 178.656 176.600 0.238 0.000 1.048 308 K CA 1.165 57.516 56.287 0.106 0.000 0.948 308 K CB -0.313 32.219 32.500 0.054 0.000 0.742 308 K HN 0.181 nan 8.250 nan 0.000 0.458 309 A N 1.114 124.161 122.820 0.378 0.000 2.172 309 A HA 0.230 4.534 4.320 -0.027 0.000 0.216 309 A C 1.025 178.761 177.584 0.253 0.000 1.154 309 A CA 0.773 53.044 52.037 0.390 0.000 0.701 309 A CB -0.267 18.958 19.000 0.376 0.000 0.789 309 A HN 0.513 nan 8.150 nan 0.000 0.465 310 A N -1.464 121.492 122.820 0.228 0.000 2.413 310 A HA 0.636 4.940 4.320 -0.027 0.000 0.307 310 A C -0.849 176.788 177.584 0.088 0.000 1.087 310 A CA -0.620 51.523 52.037 0.176 0.000 0.750 310 A CB 0.590 19.761 19.000 0.285 0.000 1.296 310 A HN 0.410 nan 8.150 nan 0.000 0.423 311 F N 2.511 122.406 119.950 -0.092 0.000 2.444 311 F HA 0.507 5.018 4.527 -0.028 0.000 0.360 311 F C -0.360 175.217 175.800 -0.373 0.000 1.106 311 F CA -0.090 57.790 58.000 -0.201 0.000 1.170 311 F CB 0.796 39.694 39.000 -0.170 0.000 1.113 311 F HN 0.269 nan 8.300 nan 0.000 0.521 312 V N 6.932 126.281 119.914 -0.942 0.000 2.409 312 V HA 0.388 4.492 4.120 -0.027 0.000 0.291 312 V C -0.596 174.863 176.094 -1.057 0.000 1.020 312 V CA -0.986 60.709 62.300 -1.008 0.000 0.848 312 V CB 1.321 32.587 31.823 -0.929 0.000 0.990 312 V HN 0.485 nan 8.190 nan 0.000 0.430 313 V N 4.987 124.302 119.914 -0.998 0.000 2.328 313 V HA 0.424 4.528 4.120 -0.027 0.000 0.278 313 V C -0.441 175.116 176.094 -0.896 0.000 1.021 313 V CA -0.362 61.489 62.300 -0.748 0.000 0.838 313 V CB 0.651 32.257 31.823 -0.363 0.000 0.999 313 V HN 0.663 nan 8.190 nan 0.000 0.447 314 F N 3.634 122.918 119.950 -1.110 0.000 2.434 314 F HA 0.328 4.840 4.527 -0.026 0.000 0.358 314 F C 0.764 176.192 175.800 -0.619 0.000 1.136 314 F CA -0.280 56.924 58.000 -1.326 0.000 1.157 314 F CB 0.355 37.775 39.000 -2.633 0.000 1.167 314 F HN 0.496 nan 8.300 nan 0.000 0.539 315 N N 2.375 121.106 118.700 0.051 0.000 2.527 315 N HA 0.268 4.992 4.740 -0.027 0.000 0.236 315 N C 0.587 176.377 175.510 0.465 0.000 0.999 315 N CA -0.302 52.869 53.050 0.201 0.000 0.935 315 N CB 1.206 39.720 38.487 0.044 0.000 1.132 315 N HN 0.647 nan 8.380 nan 0.000 0.511 316 G N 1.855 110.988 108.800 0.555 0.000 3.448 316 G HA2 0.357 4.301 3.960 -0.027 0.000 0.261 316 G HA3 0.357 4.301 3.960 -0.027 0.000 0.261 316 G C 0.517 175.568 174.900 0.251 0.000 1.173 316 G CA -0.016 45.427 45.100 0.571 0.000 0.835 316 G HN 0.764 nan 8.290 nan 0.000 0.534 317 A N -0.155 122.775 122.820 0.184 0.000 2.475 317 A HA 0.381 4.685 4.320 -0.027 0.000 0.239 317 A C 1.533 179.165 177.584 0.080 0.000 1.087 317 A CA 0.386 52.479 52.037 0.093 0.000 0.779 317 A CB 0.036 19.070 19.000 0.056 0.000 1.036 317 A HN 0.213 nan 8.150 nan 0.000 0.506 318 T N 2.047 116.625 114.554 0.040 0.000 3.888 318 T HA 0.200 4.534 4.350 -0.027 0.000 0.266 318 T C -2.116 172.592 174.700 0.013 0.000 1.185 318 T CA 0.866 62.979 62.100 0.021 0.000 0.993 318 T CB -1.533 67.338 68.868 0.005 0.000 1.014 318 T HN 0.601 nan 8.240 nan 0.000 0.593 319 P HA 0.463 nan 4.420 nan 0.000 0.370 319 P C -1.169 176.241 177.300 0.182 0.000 1.444 319 P CA -0.662 62.542 63.100 0.174 0.000 1.423 319 P CB 2.166 33.959 31.700 0.155 0.000 2.624 320 T N -0.910 113.788 114.554 0.240 0.000 2.916 320 T HA 0.744 5.078 4.350 -0.027 0.000 0.292 320 T C -1.001 173.858 174.700 0.265 0.000 1.055 320 T CA -0.851 61.377 62.100 0.213 0.000 1.009 320 T CB 1.137 70.057 68.868 0.087 0.000 1.118 320 T HN 0.187 nan 8.240 nan 0.000 0.497 321 L N 1.683 122.999 121.223 0.155 0.000 2.313 321 L HA 0.757 5.081 4.340 -0.027 0.000 0.283 321 L C 0.358 177.149 176.870 -0.132 0.000 1.013 321 L CA -0.208 54.534 54.840 -0.164 0.000 0.816 321 L CB 1.080 42.988 42.059 -0.252 0.000 1.236 321 L HN 1.110 nan 8.230 nan 0.000 0.419 322 G N 3.635 112.222 108.800 -0.355 0.000 2.372 322 G HA2 0.571 4.515 3.960 -0.027 0.000 0.323 322 G HA3 0.571 4.515 3.960 -0.027 0.000 0.323 322 G C -1.351 173.119 174.900 -0.717 0.000 1.152 322 G CA -0.220 44.527 45.100 -0.589 0.000 0.906 322 G HN 0.294 nan 8.290 nan 0.000 0.460 323 F N 0.998 120.612 119.950 -0.560 0.000 2.480 323 F HA 0.738 5.249 4.527 -0.027 0.000 0.329 323 F C 0.517 176.094 175.800 -0.372 0.000 1.091 323 F CA -0.668 57.078 58.000 -0.423 0.000 0.972 323 F CB 2.633 41.425 39.000 -0.347 0.000 1.150 323 F HN 0.650 nan 8.300 nan 0.000 0.467 324 A N 1.276 124.031 122.820 -0.108 0.000 2.435 324 A HA 0.726 5.030 4.320 -0.027 0.000 0.304 324 A C -0.718 176.886 177.584 0.032 0.000 1.064 324 A CA -0.787 51.199 52.037 -0.085 0.000 0.727 324 A CB 0.956 19.802 19.000 -0.257 0.000 1.284 324 A HN 0.634 nan 8.150 nan 0.000 0.415 325 S N 1.151 116.862 115.700 0.019 0.000 2.568 325 S HA 0.380 4.834 4.470 -0.027 0.000 0.282 325 S C 0.257 174.910 174.600 0.089 0.000 1.338 325 S CA 0.036 58.256 58.200 0.033 0.000 1.045 325 S CB 0.304 63.496 63.200 -0.014 0.000 0.873 325 S HN 0.794 nan 8.310 nan 0.000 0.516 326 K N 0.000 120.451 120.400 0.084 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.339 56.287 0.086 0.000 0.838 326 K CB 0.000 32.581 32.500 0.136 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543