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 1eed_1_P 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 0.000 174.678 174.600 0.129 0.000 1.055 -2 S CA 0.000 58.245 58.200 0.075 0.000 1.107 -2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 -1 T N -1.276 113.359 114.554 0.136 0.000 2.838 -1 T HA 0.949 5.284 4.350 -0.024 0.000 0.292 -1 T C 0.075 174.936 174.700 0.269 0.000 1.113 -1 T CA -0.492 61.765 62.100 0.262 0.000 1.008 -1 T CB 1.270 70.226 68.868 0.147 0.000 1.259 -1 T HN 1.890 nan 8.240 nan 0.000 0.520 0 G N -0.570 108.486 108.800 0.425 0.000 2.667 0 G HA2 0.608 4.554 3.960 -0.024 0.000 0.298 0 G HA3 0.608 4.554 3.960 -0.024 0.000 0.298 0 G C -1.431 173.785 174.900 0.526 0.000 1.377 0 G CA -0.694 44.646 45.100 0.399 0.000 0.964 0 G HN 0.944 nan 8.290 nan 0.000 0.493 1 S N -0.626 115.315 115.700 0.402 0.000 2.572 1 S HA 0.831 5.286 4.470 -0.024 0.000 0.274 1 S C -0.620 174.140 174.600 0.267 0.000 1.150 1 S CA 0.072 58.501 58.200 0.381 0.000 0.944 1 S CB 1.355 64.807 63.200 0.419 0.000 1.071 1 S HN 1.936 nan 8.310 nan 0.000 0.479 2 A N 3.201 126.166 122.820 0.243 0.000 2.486 2 A HA 0.758 5.064 4.320 -0.024 0.000 0.300 2 A C -0.281 177.364 177.584 0.101 0.000 1.048 2 A CA -0.660 51.471 52.037 0.157 0.000 0.696 2 A CB 1.604 20.700 19.000 0.161 0.000 1.278 2 A HN 0.671 nan 8.150 nan 0.000 0.405 3 T N 1.679 116.265 114.554 0.053 0.000 2.869 3 T HA 0.514 4.849 4.350 -0.024 0.000 0.295 3 T C 0.198 174.895 174.700 -0.005 0.000 0.987 3 T CA 0.338 62.452 62.100 0.024 0.000 1.109 3 T CB 0.957 69.839 68.868 0.023 0.000 0.932 3 T HN 0.723 nan 8.240 nan 0.000 0.518 4 T N 2.545 117.096 114.554 -0.005 0.000 2.829 4 T HA 0.602 4.937 4.350 -0.024 0.000 0.280 4 T C -0.702 174.056 174.700 0.096 0.000 0.999 4 T CA -0.479 61.633 62.100 0.020 0.000 0.983 4 T CB 0.879 69.766 68.868 0.031 0.000 0.968 4 T HN 0.583 nan 8.240 nan 0.000 0.446 5 T N 6.649 121.265 114.554 0.103 0.000 2.876 5 T HA 0.615 4.950 4.350 -0.024 0.000 0.289 5 T C -2.771 171.921 174.700 -0.013 0.000 1.014 5 T CA -1.259 60.883 62.100 0.071 0.000 0.986 5 T CB 1.904 70.772 68.868 -0.001 0.000 1.021 5 T HN 0.427 nan 8.240 nan 0.000 0.458 6 P HA 0.260 nan 4.420 nan 0.000 0.275 6 P C 1.024 178.188 177.300 -0.228 0.000 1.228 6 P CA -0.515 62.301 63.100 -0.473 0.000 0.786 6 P CB 0.488 31.914 31.700 -0.457 0.000 0.927 7 I N -1.016 119.433 120.570 -0.202 0.000 2.928 7 I HA 0.030 4.185 4.170 -0.024 0.000 0.266 7 I C -0.037 176.024 176.117 -0.093 0.000 1.234 7 I CA 0.686 61.923 61.300 -0.105 0.000 1.483 7 I CB -0.488 37.474 38.000 -0.063 0.000 1.097 7 I HN 0.203 nan 8.210 nan 0.000 0.455 8 D N -0.288 120.043 120.400 -0.115 0.000 2.768 8 D HA 0.130 4.755 4.640 -0.024 0.000 0.327 8 D C 0.399 176.633 176.300 -0.109 0.000 1.302 8 D CA -0.025 53.919 54.000 -0.093 0.000 0.897 8 D CB 0.722 41.480 40.800 -0.070 0.000 1.420 8 D HN -0.056 nan 8.370 nan 0.000 0.494 9 S N -1.091 114.540 115.700 -0.115 0.000 2.603 9 S HA 0.074 4.530 4.470 -0.024 0.000 0.220 9 S C 1.365 175.871 174.600 -0.157 0.000 0.967 9 S CA -0.047 58.062 58.200 -0.151 0.000 0.920 9 S CB -0.501 62.585 63.200 -0.189 0.000 0.773 9 S HN 0.479 nan 8.310 nan 0.000 0.529 10 L N 0.840 121.972 121.223 -0.151 0.000 2.607 10 L HA 0.215 4.540 4.340 -0.024 0.000 0.228 10 L C -0.267 176.460 176.870 -0.238 0.000 1.123 10 L CA -0.042 54.626 54.840 -0.286 0.000 0.890 10 L CB -0.385 41.474 42.059 -0.332 0.000 1.103 10 L HN 0.119 nan 8.230 nan 0.000 0.468 11 D N 0.395 120.721 120.400 -0.125 0.000 2.723 11 D HA -0.221 4.405 4.640 -0.024 0.000 0.236 11 D C 0.891 177.211 176.300 0.033 0.000 1.138 11 D CA 0.685 54.570 54.000 -0.192 0.000 0.676 11 D CB -0.727 40.020 40.800 -0.089 0.000 1.069 11 D HN 0.310 nan 8.370 nan 0.000 0.430 12 D N -0.710 119.738 120.400 0.081 0.000 2.158 12 D HA -0.035 4.590 4.640 -0.024 0.000 0.197 12 D C 1.040 177.424 176.300 0.140 0.000 0.995 12 D CA 1.939 56.064 54.000 0.208 0.000 0.846 12 D CB 0.279 41.168 40.800 0.149 0.000 0.941 12 D HN 0.575 nan 8.370 nan 0.000 0.456 13 A N -1.294 121.520 122.820 -0.010 0.000 2.566 13 A HA 0.518 4.824 4.320 -0.024 0.000 0.290 13 A C -1.986 175.519 177.584 -0.132 0.000 1.071 13 A CA -0.699 51.374 52.037 0.059 0.000 0.658 13 A CB 0.683 19.747 19.000 0.107 0.000 1.285 13 A HN 0.004 nan 8.150 nan 0.000 0.427 14 Y N -0.025 120.314 120.300 0.065 0.000 2.391 14 Y HA 0.642 5.177 4.550 -0.025 0.000 0.341 14 Y C 0.308 176.210 175.900 0.002 0.000 0.965 14 Y CA -0.545 57.577 58.100 0.036 0.000 1.067 14 Y CB 1.877 40.371 38.460 0.057 0.000 1.199 14 Y HN 0.755 nan 8.280 nan 0.000 0.450 15 I N -0.541 120.072 120.570 0.072 0.000 2.562 15 I HA 0.884 5.039 4.170 -0.024 0.000 0.301 15 I C -0.804 175.250 176.117 -0.104 0.000 1.003 15 I CA -0.682 60.605 61.300 -0.022 0.000 1.127 15 I CB 2.376 40.360 38.000 -0.027 0.000 1.304 15 I HN 0.436 nan 8.210 nan 0.000 0.446 16 T N 4.538 118.941 114.554 -0.252 0.000 2.881 16 T HA 0.465 4.801 4.350 -0.024 0.000 0.290 16 T C -2.756 171.826 174.700 -0.197 0.000 1.000 16 T CA -1.099 60.786 62.100 -0.358 0.000 0.978 16 T CB 1.883 70.091 68.868 -1.101 0.000 0.997 16 T HN 0.508 nan 8.240 nan 0.000 0.443 17 P HA 0.398 nan 4.420 nan 0.000 0.275 17 P C -0.990 176.285 177.300 -0.042 0.000 1.227 17 P CA -0.332 62.733 63.100 -0.058 0.000 0.781 17 P CB 0.889 32.567 31.700 -0.037 0.000 0.906 18 V N 3.511 123.398 119.914 -0.045 0.000 2.789 18 V HA 0.290 4.395 4.120 -0.024 0.000 0.311 18 V C -0.237 175.807 176.094 -0.084 0.000 1.073 18 V CA -0.611 61.640 62.300 -0.080 0.000 0.921 18 V CB 2.142 33.890 31.823 -0.125 0.000 1.009 18 V HN 0.397 nan 8.190 nan 0.000 0.426 19 Q N 3.192 122.941 119.800 -0.084 0.000 2.325 19 Q HA 0.670 4.996 4.340 -0.024 0.000 0.262 19 Q C -1.031 174.929 176.000 -0.067 0.000 0.968 19 Q CA 0.099 55.873 55.803 -0.049 0.000 0.877 19 Q CB 1.841 30.566 28.738 -0.022 0.000 1.253 19 Q HN 0.640 nan 8.270 nan 0.000 0.448 20 I N 2.161 122.691 120.570 -0.066 0.000 2.378 20 I HA 0.799 4.954 4.170 -0.024 0.000 0.291 20 I C 0.472 176.606 176.117 0.028 0.000 0.992 20 I CA -0.454 60.789 61.300 -0.095 0.000 1.154 20 I CB 1.643 39.475 38.000 -0.279 0.000 1.315 20 I HN 0.688 nan 8.210 nan 0.000 0.448 21 G N 3.925 112.752 108.800 0.044 0.000 2.661 21 G HA2 -0.078 3.867 3.960 -0.024 0.000 0.685 21 G HA3 -0.078 3.867 3.960 -0.024 0.000 0.685 21 G C -0.746 174.195 174.900 0.069 0.000 1.298 21 G CA -0.977 44.195 45.100 0.120 0.000 0.855 21 G HN 0.560 nan 8.290 nan 0.000 0.560 22 T N 3.299 117.890 114.554 0.060 0.000 2.949 22 T HA 0.671 5.007 4.350 -0.024 0.000 0.300 22 T C -2.352 172.365 174.700 0.029 0.000 0.988 22 T CA -0.530 61.593 62.100 0.039 0.000 0.993 22 T CB 2.596 71.484 68.868 0.033 0.000 0.984 22 T HN 0.658 nan 8.240 nan 0.000 0.442 23 P HA 0.320 nan 4.420 nan 0.000 0.272 23 P C -0.448 176.871 177.300 0.032 0.000 1.240 23 P CA -0.554 62.559 63.100 0.023 0.000 0.791 23 P CB 0.464 32.174 31.700 0.016 0.000 0.978 24 A N 2.036 124.872 122.820 0.027 0.000 2.545 24 A HA 0.032 4.337 4.320 -0.024 0.000 0.253 24 A C 0.346 177.951 177.584 0.034 0.000 1.074 24 A CA 0.185 52.239 52.037 0.029 0.000 0.760 24 A CB -0.747 18.263 19.000 0.017 0.000 1.005 24 A HN 0.484 nan 8.150 nan 0.000 0.506 25 Q N 1.557 121.390 119.800 0.055 0.000 2.257 25 Q HA 0.393 4.719 4.340 -0.024 0.000 0.255 25 Q C -0.595 175.424 176.000 0.031 0.000 0.920 25 Q CA -0.190 55.648 55.803 0.058 0.000 0.927 25 Q CB 1.582 30.395 28.738 0.126 0.000 1.229 25 Q HN 0.678 nan 8.270 nan 0.000 0.433 26 T N 3.448 118.011 114.554 0.015 0.000 2.749 26 T HA 0.500 4.835 4.350 -0.024 0.000 0.287 26 T C -0.774 173.920 174.700 -0.010 0.000 0.970 26 T CA -0.354 61.742 62.100 -0.006 0.000 0.980 26 T CB 0.297 69.160 68.868 -0.007 0.000 0.924 26 T HN 0.229 nan 8.240 nan 0.000 0.456 27 L N 3.793 124.998 121.223 -0.029 0.000 2.333 27 L HA 0.485 4.811 4.340 -0.024 0.000 0.263 27 L C -0.006 176.835 176.870 -0.048 0.000 1.014 27 L CA -0.539 54.281 54.840 -0.033 0.000 0.820 27 L CB 2.133 44.169 42.059 -0.038 0.000 1.352 27 L HN 0.542 nan 8.230 nan 0.000 0.421 28 N N 1.826 120.496 118.700 -0.050 0.000 2.469 28 N HA 0.607 5.332 4.740 -0.024 0.000 0.253 28 N C -1.350 174.129 175.510 -0.053 0.000 0.970 28 N CA -0.435 52.584 53.050 -0.052 0.000 0.940 28 N CB 0.928 39.385 38.487 -0.050 0.000 1.128 28 N HN 0.322 nan 8.380 nan 0.000 0.503 29 L N 0.766 121.967 121.223 -0.036 0.000 2.334 29 L HA 0.437 4.762 4.340 -0.024 0.000 0.270 29 L C -0.171 176.734 176.870 0.057 0.000 1.018 29 L CA -0.932 53.893 54.840 -0.025 0.000 0.811 29 L CB 1.438 43.496 42.059 -0.003 0.000 1.271 29 L HN 0.425 nan 8.230 nan 0.000 0.443 30 D N 1.289 121.720 120.400 0.051 0.000 2.359 30 D HA 0.209 4.834 4.640 -0.024 0.000 0.230 30 D C -0.838 175.601 176.300 0.231 0.000 1.118 30 D CA -0.333 53.740 54.000 0.122 0.000 0.844 30 D CB 0.599 41.446 40.800 0.077 0.000 1.059 30 D HN -0.012 nan 8.370 nan 0.000 0.493 31 F N 2.587 122.444 119.950 -0.155 0.000 2.471 31 F HA 0.192 4.704 4.527 -0.024 0.000 0.365 31 F C 0.824 176.534 175.800 -0.150 0.000 1.095 31 F CA -0.751 57.072 58.000 -0.294 0.000 1.174 31 F CB 0.600 39.185 39.000 -0.693 0.000 1.105 31 F HN 0.249 nan 8.300 nan 0.000 0.535 32 D N 2.055 122.463 120.400 0.013 0.000 2.420 32 D HA 0.117 4.742 4.640 -0.024 0.000 0.255 32 D C 0.858 177.221 176.300 0.106 0.000 1.185 32 D CA -0.333 53.728 54.000 0.101 0.000 0.904 32 D CB 0.825 41.697 40.800 0.119 0.000 1.102 32 D HN 0.513 nan 8.370 nan 0.000 0.534 33 T N -0.033 114.593 114.554 0.119 0.000 3.155 33 T HA 0.099 4.434 4.350 -0.024 0.000 0.264 33 T C 1.379 176.340 174.700 0.435 0.000 1.160 33 T CA 0.340 62.554 62.100 0.190 0.000 1.075 33 T CB 0.048 68.924 68.868 0.013 0.000 0.921 33 T HN 0.311 nan 8.240 nan 0.000 0.533 34 G N 0.556 109.595 108.800 0.399 0.000 3.502 34 G HA2 0.489 4.435 3.960 -0.024 0.000 0.267 34 G HA3 0.489 4.435 3.960 -0.024 0.000 0.267 34 G C 0.097 175.336 174.900 0.565 0.000 1.090 34 G CA 0.055 45.476 45.100 0.536 0.000 0.795 34 G HN 0.810 nan 8.290 nan 0.000 0.535 35 S N -1.992 113.955 115.700 0.412 0.000 2.636 35 S HA 0.602 5.057 4.470 -0.024 0.000 0.268 35 S C -0.347 174.386 174.600 0.222 0.000 1.159 35 S CA -0.336 58.075 58.200 0.352 0.000 0.815 35 S CB 1.542 65.031 63.200 0.482 0.000 1.130 35 S HN 0.002 nan 8.310 nan 0.000 0.471 36 S N 0.263 116.060 115.700 0.162 0.000 2.941 36 S HA 0.412 4.867 4.470 -0.024 0.000 0.251 36 S C -1.491 173.136 174.600 0.045 0.000 1.029 36 S CA -0.430 57.821 58.200 0.086 0.000 1.062 36 S CB -0.108 63.131 63.200 0.065 0.000 0.977 36 S HN 0.669 nan 8.310 nan 0.000 0.552 37 D N 1.562 122.003 120.400 0.069 0.000 2.362 37 D HA 0.389 5.014 4.640 -0.024 0.000 0.247 37 D C -0.889 175.383 176.300 -0.047 0.000 1.050 37 D CA -0.319 53.683 54.000 0.004 0.000 0.839 37 D CB 1.531 42.354 40.800 0.039 0.000 1.283 37 D HN 0.110 nan 8.370 nan 0.000 0.477 38 L N 4.592 125.725 121.223 -0.150 0.000 2.272 38 L HA 0.455 4.780 4.340 -0.024 0.000 0.284 38 L C -1.123 175.597 176.870 -0.250 0.000 1.045 38 L CA -0.609 54.092 54.840 -0.232 0.000 0.842 38 L CB 0.076 42.004 42.059 -0.218 0.000 1.224 38 L HN 0.457 nan 8.230 nan 0.000 0.430 39 W N 5.957 127.047 121.300 -0.351 0.000 2.761 39 W HA 0.723 5.368 4.660 -0.024 0.000 0.340 39 W C -1.661 174.749 176.519 -0.181 0.000 1.072 39 W CA -1.043 56.054 57.345 -0.413 0.000 1.215 39 W CB 0.960 29.955 29.460 -0.776 0.000 1.420 39 W HN 0.257 nan 8.180 nan 0.000 0.519 40 V N -0.224 119.785 119.914 0.159 0.000 3.007 40 V HA 0.571 4.677 4.120 -0.024 0.000 0.311 40 V C -0.709 175.629 176.094 0.406 0.000 1.120 40 V CA -1.393 60.968 62.300 0.103 0.000 0.980 40 V CB 1.793 33.631 31.823 0.026 0.000 1.033 40 V HN 0.495 nan 8.190 nan 0.000 0.429 41 F N 2.913 123.009 119.950 0.243 0.000 2.602 41 F HA 0.504 5.016 4.527 -0.025 0.000 0.367 41 F C 1.226 177.160 175.800 0.224 0.000 1.126 41 F CA 1.841 59.997 58.000 0.260 0.000 1.321 41 F CB 0.928 40.033 39.000 0.175 0.000 1.094 41 F HN 1.036 nan 8.300 nan 0.000 0.594 42 S N -0.354 115.567 115.700 0.368 0.000 2.705 42 S HA 0.351 4.807 4.470 -0.024 0.000 0.280 42 S C 0.449 175.147 174.600 0.163 0.000 1.174 42 S CA -0.191 58.164 58.200 0.258 0.000 0.823 42 S CB 1.094 64.448 63.200 0.257 0.000 1.162 42 S HN 0.546 nan 8.310 nan 0.000 0.487 43 S N -0.163 115.572 115.700 0.059 0.000 2.507 43 S HA -0.030 4.425 4.470 -0.024 0.000 0.235 43 S C 1.017 175.649 174.600 0.055 0.000 0.988 43 S CA 0.878 59.098 58.200 0.034 0.000 0.944 43 S CB -0.810 62.367 63.200 -0.039 0.000 0.762 43 S HN 0.749 nan 8.310 nan 0.000 0.526 44 E N 1.361 121.609 120.200 0.079 0.000 2.274 44 E HA -0.006 4.329 4.350 -0.024 0.000 0.194 44 E C 0.040 176.687 176.600 0.078 0.000 0.996 44 E CA 0.658 57.111 56.400 0.088 0.000 0.840 44 E CB -0.286 29.489 29.700 0.125 0.000 0.772 44 E HN 0.450 nan 8.360 nan 0.000 0.491 45 T N 2.122 116.735 114.554 0.098 0.000 2.870 45 T HA 0.051 4.387 4.350 -0.024 0.000 0.300 45 T C 0.206 174.948 174.700 0.070 0.000 0.989 45 T CA -0.107 62.039 62.100 0.076 0.000 1.139 45 T CB 1.081 70.022 68.868 0.123 0.000 0.920 45 T HN -0.048 nan 8.240 nan 0.000 0.537 46 T N 3.184 117.762 114.554 0.039 0.000 2.905 46 T HA 0.142 4.477 4.350 -0.024 0.000 0.299 46 T C 1.576 176.322 174.700 0.076 0.000 1.024 46 T CA 0.044 62.170 62.100 0.044 0.000 1.151 46 T CB 0.462 69.344 68.868 0.023 0.000 0.987 46 T HN 0.732 nan 8.240 nan 0.000 0.535 47 A N 3.146 126.007 122.820 0.067 0.000 1.968 47 A HA -0.022 4.283 4.320 -0.024 0.000 0.217 47 A C 2.370 180.006 177.584 0.087 0.000 1.169 47 A CA 1.261 53.347 52.037 0.082 0.000 0.638 47 A CB -0.540 18.495 19.000 0.057 0.000 0.812 47 A HN 0.839 nan 8.150 nan 0.000 0.446 48 S N -0.440 115.302 115.700 0.069 0.000 2.607 48 S HA 0.022 4.478 4.470 -0.024 0.000 0.224 48 S C 0.989 175.646 174.600 0.096 0.000 0.969 48 S CA 0.846 59.088 58.200 0.070 0.000 0.927 48 S CB -0.246 62.984 63.200 0.050 0.000 0.772 48 S HN 0.644 nan 8.310 nan 0.000 0.533 49 E N 0.578 120.850 120.200 0.121 0.000 2.474 49 E HA 0.174 4.509 4.350 -0.024 0.000 0.195 49 E C -0.667 176.114 176.600 0.302 0.000 1.039 49 E CA -0.078 56.428 56.400 0.177 0.000 0.881 49 E CB 0.763 30.544 29.700 0.134 0.000 0.970 49 E HN 0.375 nan 8.360 nan 0.000 0.486 50 V N 2.169 122.234 119.914 0.251 0.000 2.394 50 V HA 0.085 4.190 4.120 -0.024 0.000 0.282 50 V C 0.359 176.538 176.094 0.141 0.000 1.031 50 V CA -0.441 62.032 62.300 0.289 0.000 0.881 50 V CB 1.503 33.484 31.823 0.265 0.000 0.982 50 V HN 0.115 nan 8.190 nan 0.000 0.451 51 D N 4.674 125.116 120.400 0.070 0.000 3.213 51 D HA 0.221 4.847 4.640 -0.024 0.000 0.229 51 D C 1.440 177.714 176.300 -0.043 0.000 1.179 51 D CA 0.678 54.688 54.000 0.017 0.000 1.218 51 D CB 0.801 41.614 40.800 0.021 0.000 0.950 51 D HN 0.515 nan 8.370 nan 0.000 0.232 52 G N -0.326 108.429 108.800 -0.075 0.000 3.284 52 G HA2 0.146 4.092 3.960 -0.024 0.000 0.236 52 G HA3 0.146 4.092 3.960 -0.024 0.000 0.236 52 G C 0.233 175.052 174.900 -0.136 0.000 1.158 52 G CA -0.135 44.917 45.100 -0.079 0.000 0.774 52 G HN 0.247 nan 8.290 nan 0.000 0.545 53 Q N 0.408 120.054 119.800 -0.258 0.000 2.454 53 Q HA 0.365 4.690 4.340 -0.024 0.000 0.247 53 Q C 0.337 176.225 176.000 -0.186 0.000 1.028 53 Q CA 0.416 56.013 55.803 -0.343 0.000 0.910 53 Q CB 0.537 28.726 28.738 -0.915 0.000 1.276 53 Q HN 0.063 nan 8.270 nan 0.000 0.489 54 T N 2.125 116.604 114.554 -0.124 0.000 2.832 54 T HA 0.455 4.791 4.350 -0.024 0.000 0.296 54 T C 0.119 174.838 174.700 0.031 0.000 0.968 54 T CA -0.423 61.656 62.100 -0.034 0.000 1.107 54 T CB -0.111 68.743 68.868 -0.023 0.000 0.916 54 T HN 0.460 nan 8.240 nan 0.000 0.517 55 I N 0.636 121.254 120.570 0.079 0.000 2.498 55 I HA 0.598 4.753 4.170 -0.024 0.000 0.301 55 I C -0.572 175.652 176.117 0.177 0.000 0.984 55 I CA -1.400 59.998 61.300 0.164 0.000 1.204 55 I CB 0.987 39.085 38.000 0.164 0.000 1.362 55 I HN 0.438 nan 8.210 nan 0.000 0.471 56 Y N 4.002 124.342 120.300 0.067 0.000 2.359 56 Y HA 0.413 4.948 4.550 -0.024 0.000 0.334 56 Y C -0.389 175.504 175.900 -0.011 0.000 1.058 56 Y CA -0.278 57.831 58.100 0.014 0.000 1.244 56 Y CB 1.081 39.544 38.460 0.004 0.000 1.187 56 Y HN 0.655 nan 8.280 nan 0.000 0.510 57 T N 10.130 124.417 114.554 -0.445 0.000 2.893 57 T HA 0.215 4.551 4.350 -0.024 0.000 0.324 57 T C -2.021 172.197 174.700 -0.804 0.000 1.082 57 T CA -1.235 60.566 62.100 -0.498 0.000 0.983 57 T CB 1.151 69.885 68.868 -0.224 0.000 1.005 57 T HN 0.512 nan 8.240 nan 0.000 0.475 58 P HA -0.068 nan 4.420 nan 0.000 0.223 58 P C 1.625 178.661 177.300 -0.439 0.000 1.151 58 P CA 0.649 63.155 63.100 -0.989 0.000 0.787 58 P CB 0.071 31.034 31.700 -1.229 0.000 0.788 59 S N -0.670 114.835 115.700 -0.325 0.000 2.507 59 S HA -0.022 4.433 4.470 -0.024 0.000 0.235 59 S C 1.706 176.235 174.600 -0.119 0.000 0.988 59 S CA 0.685 58.794 58.200 -0.151 0.000 0.944 59 S CB -0.713 62.426 63.200 -0.101 0.000 0.762 59 S HN 0.165 nan 8.310 nan 0.000 0.526 60 K N 0.860 121.167 120.400 -0.155 0.000 2.361 60 K HA 0.229 4.534 4.320 -0.024 0.000 0.194 60 K C 0.425 176.986 176.600 -0.065 0.000 1.032 60 K CA 0.078 56.307 56.287 -0.096 0.000 1.048 60 K CB 0.404 32.847 32.500 -0.096 0.000 0.842 60 K HN 0.341 nan 8.250 nan 0.000 0.526 61 S N 1.341 116.993 115.700 -0.080 0.000 2.442 61 S HA 0.075 4.530 4.470 -0.024 0.000 0.297 61 S C 0.555 175.157 174.600 0.003 0.000 1.131 61 S CA -0.707 57.486 58.200 -0.011 0.000 1.092 61 S CB 1.145 64.372 63.200 0.045 0.000 0.998 61 S HN 0.276 nan 8.310 nan 0.000 0.478 62 T N 2.882 117.446 114.554 0.017 0.000 3.667 62 T HA 0.508 4.843 4.350 -0.024 0.000 0.240 62 T C 0.725 175.447 174.700 0.036 0.000 0.919 62 T CA 0.098 62.210 62.100 0.021 0.000 0.928 62 T CB -1.559 67.320 68.868 0.018 0.000 1.151 62 T HN 1.603 nan 8.240 nan 0.000 0.644 63 A N 0.882 123.762 122.820 0.100 0.000 2.596 63 A HA -0.076 4.230 4.320 -0.024 0.000 0.587 63 A C 0.040 177.743 177.584 0.199 0.000 1.658 63 A CA 0.336 52.472 52.037 0.165 0.000 1.880 63 A CB -0.488 18.576 19.000 0.106 0.000 2.368 63 A HN 0.676 nan 8.150 nan 0.000 0.550 64 K N 0.728 121.289 120.400 0.269 0.000 2.482 64 K HA 0.511 4.816 4.320 -0.024 0.000 0.251 64 K C -0.825 175.901 176.600 0.210 0.000 0.936 64 K CA -1.013 55.398 56.287 0.207 0.000 0.791 64 K CB 2.016 34.582 32.500 0.110 0.000 1.213 64 K HN 0.723 nan 8.250 nan 0.000 0.428 65 L N 3.619 124.893 121.223 0.085 0.000 2.455 65 L HA 0.115 4.440 4.340 -0.024 0.000 0.272 65 L C -0.668 176.102 176.870 -0.167 0.000 1.174 65 L CA 0.003 54.676 54.840 -0.277 0.000 0.869 65 L CB 0.168 42.108 42.059 -0.198 0.000 1.130 65 L HN 0.495 nan 8.230 nan 0.000 0.474 66 L N 5.195 126.289 121.223 -0.215 0.000 2.259 66 L HA 0.390 4.716 4.340 -0.024 0.000 0.288 66 L C 0.087 176.902 176.870 -0.092 0.000 1.051 66 L CA 0.418 55.202 54.840 -0.093 0.000 0.824 66 L CB 0.656 42.680 42.059 -0.058 0.000 1.206 66 L HN 0.722 nan 8.230 nan 0.000 0.429 67 S N 3.673 119.336 115.700 -0.062 0.000 2.549 67 S HA 0.512 4.967 4.470 -0.024 0.000 0.279 67 S C 1.126 175.702 174.600 -0.041 0.000 1.321 67 S CA 0.288 58.454 58.200 -0.055 0.000 1.054 67 S CB 0.982 64.162 63.200 -0.034 0.000 0.899 67 S HN 1.132 nan 8.310 nan 0.000 0.497 68 G N 1.664 110.441 108.800 -0.039 0.000 2.284 68 G HA2 -0.179 3.766 3.960 -0.024 0.000 0.230 68 G HA3 -0.179 3.766 3.960 -0.024 0.000 0.230 68 G C 0.180 175.070 174.900 -0.016 0.000 1.021 68 G CA -0.135 44.951 45.100 -0.024 0.000 0.619 68 G HN 1.213 nan 8.290 nan 0.000 0.510 69 A N 0.820 123.632 122.820 -0.014 0.000 2.331 69 A HA 0.814 5.119 4.320 -0.024 0.000 0.283 69 A C 0.577 178.189 177.584 0.048 0.000 1.142 69 A CA 1.196 53.244 52.037 0.018 0.000 0.812 69 A CB 0.619 19.631 19.000 0.020 0.000 1.074 69 A HN 1.758 nan 8.150 nan 0.000 0.497 70 T N -0.436 114.159 114.554 0.070 0.000 2.887 70 T HA 0.854 5.189 4.350 -0.024 0.000 0.292 70 T C -0.636 174.175 174.700 0.184 0.000 1.087 70 T CA -0.706 61.440 62.100 0.077 0.000 1.009 70 T CB 1.607 70.453 68.868 -0.036 0.000 1.203 70 T HN 1.384 nan 8.240 nan 0.000 0.518 71 W N -0.487 120.777 121.300 -0.059 0.000 3.118 71 W HA 0.766 5.412 4.660 -0.024 0.000 0.328 71 W C -1.799 174.656 176.519 -0.106 0.000 1.239 71 W CA -1.157 56.146 57.345 -0.071 0.000 1.176 71 W CB 1.000 30.427 29.460 -0.055 0.000 1.433 71 W HN 1.014 nan 8.180 nan 0.000 0.562 72 S N 2.317 118.043 115.700 0.044 0.000 2.584 72 S HA 0.600 5.055 4.470 -0.024 0.000 0.280 72 S C -1.993 172.589 174.600 -0.029 0.000 1.162 72 S CA -0.509 57.584 58.200 -0.178 0.000 0.951 72 S CB 1.037 64.120 63.200 -0.194 0.000 1.108 72 S HN 0.600 nan 8.310 nan 0.000 0.464 73 I N 4.337 124.860 120.570 -0.078 0.000 2.619 73 I HA 0.717 4.872 4.170 -0.024 0.000 0.292 73 I C -0.637 175.344 176.117 -0.227 0.000 1.100 73 I CA -0.141 61.086 61.300 -0.122 0.000 1.043 73 I CB 2.100 40.047 38.000 -0.089 0.000 1.239 73 I HN 0.783 nan 8.210 nan 0.000 0.420 74 S N 5.154 120.704 115.700 -0.250 0.000 2.568 74 S HA 0.692 5.148 4.470 -0.024 0.000 0.293 74 S C -1.206 173.255 174.600 -0.231 0.000 1.089 74 S CA -0.577 57.528 58.200 -0.158 0.000 0.945 74 S CB 1.735 64.915 63.200 -0.034 0.000 1.077 74 S HN 0.529 nan 8.310 nan 0.000 0.485 75 Y N -0.036 120.367 120.300 0.172 0.000 2.675 75 Y HA 0.648 5.184 4.550 -0.024 0.000 0.328 75 Y C 1.758 177.727 175.900 0.115 0.000 1.092 75 Y CA -0.290 57.919 58.100 0.182 0.000 1.190 75 Y CB 0.815 39.418 38.460 0.238 0.000 1.350 75 Y HN 0.818 nan 8.280 nan 0.000 0.525 76 G N -0.229 108.754 108.800 0.306 0.000 2.432 76 G HA2 -0.247 3.699 3.960 -0.024 0.000 0.219 76 G HA3 -0.247 3.699 3.960 -0.024 0.000 0.219 76 G C 0.986 175.945 174.900 0.098 0.000 1.135 76 G CA 1.174 46.359 45.100 0.142 0.000 0.767 76 G HN 0.755 nan 8.290 nan 0.000 0.550 77 D N -0.165 120.306 120.400 0.118 0.000 2.378 77 D HA 0.172 4.797 4.640 -0.024 0.000 0.227 77 D C 1.735 178.073 176.300 0.063 0.000 1.012 77 D CA 1.109 55.146 54.000 0.062 0.000 0.905 77 D CB -0.461 40.356 40.800 0.029 0.000 0.895 77 D HN 0.551 nan 8.370 nan 0.000 0.532 78 G N -0.249 108.614 108.800 0.104 0.000 2.232 78 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.226 78 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.226 78 G C 0.489 175.449 174.900 0.102 0.000 0.996 78 G CA 0.382 45.526 45.100 0.074 0.000 0.626 78 G HN 0.810 nan 8.290 nan 0.000 0.509 79 S N -0.065 115.725 115.700 0.151 0.000 2.686 79 S HA 0.886 5.341 4.470 -0.024 0.000 0.270 79 S C 0.184 175.011 174.600 0.378 0.000 1.194 79 S CA 0.845 59.143 58.200 0.164 0.000 0.990 79 S CB 2.054 65.179 63.200 -0.125 0.000 1.029 79 S HN 2.168 nan 8.310 nan 0.000 0.560 80 S N -1.093 114.474 115.700 -0.222 0.000 2.627 80 S HA 0.738 5.194 4.470 -0.024 0.000 0.268 80 S C -1.004 173.067 174.600 -0.881 0.000 1.130 80 S CA -0.416 57.446 58.200 -0.563 0.000 0.819 80 S CB 0.697 63.290 63.200 -1.013 0.000 1.100 80 S HN 1.913 nan 8.310 nan 0.000 0.465 81 S N -0.674 114.302 115.700 -1.208 0.000 2.615 81 S HA 1.033 5.488 4.470 -0.024 0.000 0.269 81 S C 0.085 173.734 174.600 -1.584 0.000 1.161 81 S CA -0.290 56.898 58.200 -1.687 0.000 0.817 81 S CB 0.891 63.587 63.200 -0.840 0.000 1.131 81 S HN 2.460 nan 8.310 nan 0.000 0.467 82 G N 0.520 108.319 108.800 -1.667 0.000 2.566 82 G HA2 0.465 4.411 3.960 -0.024 0.000 0.138 82 G HA3 0.465 4.411 3.960 -0.024 0.000 0.138 82 G C -2.229 172.488 174.900 -0.305 0.000 1.133 82 G CA 0.203 44.951 45.100 -0.587 0.000 1.037 82 G HN 1.151 nan 8.290 nan 0.000 0.491 83 D N -1.429 119.105 120.400 0.222 0.000 2.714 83 D HA 0.708 5.334 4.640 -0.024 0.000 0.278 83 D C -0.780 175.732 176.300 0.353 0.000 1.102 83 D CA -0.879 53.264 54.000 0.238 0.000 1.108 83 D CB 1.585 42.419 40.800 0.057 0.000 1.444 83 D HN 0.808 nan 8.370 nan 0.000 0.568 84 V N -0.145 119.830 119.914 0.102 0.000 2.760 84 V HA 0.455 4.561 4.120 -0.024 0.000 0.309 84 V C -1.306 174.670 176.094 -0.197 0.000 1.077 84 V CA -0.731 61.604 62.300 0.059 0.000 0.910 84 V CB 1.267 33.127 31.823 0.060 0.000 1.008 84 V HN 0.541 nan 8.190 nan 0.000 0.424 85 Y N 1.116 121.483 120.300 0.112 0.000 2.549 85 Y HA 0.682 5.218 4.550 -0.024 0.000 0.339 85 Y C 0.802 176.739 175.900 0.062 0.000 1.053 85 Y CA -0.744 57.420 58.100 0.106 0.000 1.105 85 Y CB 2.263 40.838 38.460 0.191 0.000 1.258 85 Y HN 0.712 nan 8.280 nan 0.000 0.478 86 T N -1.089 113.585 114.554 0.200 0.000 2.867 86 T HA 0.640 4.975 4.350 -0.024 0.000 0.282 86 T C -1.037 173.751 174.700 0.147 0.000 1.000 86 T CA -0.529 61.644 62.100 0.123 0.000 1.042 86 T CB 1.932 70.841 68.868 0.067 0.000 0.973 86 T HN 0.558 nan 8.240 nan 0.000 0.465 87 D N 0.022 120.476 120.400 0.089 0.000 2.665 87 D HA 0.337 4.962 4.640 -0.024 0.000 0.287 87 D C -0.910 175.412 176.300 0.037 0.000 1.266 87 D CA -0.406 53.642 54.000 0.080 0.000 0.830 87 D CB 2.232 43.094 40.800 0.104 0.000 1.356 87 D HN 0.567 nan 8.370 nan 0.000 0.437 88 T N 0.561 115.137 114.554 0.038 0.000 2.851 88 T HA 0.503 4.838 4.350 -0.024 0.000 0.298 88 T C -0.250 174.456 174.700 0.011 0.000 0.977 88 T CA -0.139 61.978 62.100 0.027 0.000 1.126 88 T CB 0.613 69.500 68.868 0.031 0.000 0.916 88 T HN 0.127 nan 8.240 nan 0.000 0.529 89 V N 2.944 122.880 119.914 0.036 0.000 2.760 89 V HA 0.548 4.653 4.120 -0.024 0.000 0.309 89 V C -0.374 175.769 176.094 0.082 0.000 1.077 89 V CA -0.789 61.513 62.300 0.003 0.000 0.910 89 V CB 2.538 34.358 31.823 -0.006 0.000 1.008 89 V HN 0.904 nan 8.190 nan 0.000 0.424 90 S N 2.635 118.328 115.700 -0.011 0.000 2.526 90 S HA 0.807 5.262 4.470 -0.024 0.000 0.293 90 S C -0.906 173.633 174.600 -0.103 0.000 1.092 90 S CA -0.589 57.625 58.200 0.024 0.000 0.980 90 S CB 2.076 65.290 63.200 0.024 0.000 1.048 90 S HN 0.471 nan 8.310 nan 0.000 0.483 91 V N 1.916 121.778 119.914 -0.086 0.000 2.482 91 V HA 0.636 4.741 4.120 -0.024 0.000 0.295 91 V C 0.693 176.815 176.094 0.047 0.000 1.026 91 V CA -0.045 62.183 62.300 -0.120 0.000 0.856 91 V CB 1.023 32.586 31.823 -0.434 0.000 1.001 91 V HN 1.254 nan 8.190 nan 0.000 0.424 92 G N 3.593 112.440 108.800 0.077 0.000 2.198 92 G HA2 0.074 4.019 3.960 -0.024 0.000 0.260 92 G HA3 0.074 4.019 3.960 -0.024 0.000 0.260 92 G C 1.156 176.138 174.900 0.137 0.000 1.025 92 G CA 0.909 46.092 45.100 0.139 0.000 0.769 92 G HN 2.318 nan 8.290 nan 0.000 0.507 93 G N -2.149 106.708 108.800 0.095 0.000 2.213 93 G HA2 0.030 3.976 3.960 -0.024 0.000 0.226 93 G HA3 0.030 3.976 3.960 -0.024 0.000 0.226 93 G C 0.352 175.309 174.900 0.095 0.000 0.992 93 G CA 0.515 45.667 45.100 0.088 0.000 0.632 93 G HN 1.921 nan 8.290 nan 0.000 0.511 94 L N 2.205 123.502 121.223 0.122 0.000 2.296 94 L HA 0.865 5.190 4.340 -0.024 0.000 0.286 94 L C -0.240 176.714 176.870 0.139 0.000 1.023 94 L CA -0.169 54.748 54.840 0.129 0.000 0.812 94 L CB 2.038 44.200 42.059 0.172 0.000 1.223 94 L HN 0.055 nan 8.230 nan 0.000 0.421 95 T N 4.284 118.886 114.554 0.080 0.000 2.841 95 T HA 0.664 4.999 4.350 -0.024 0.000 0.283 95 T C -0.967 173.739 174.700 0.011 0.000 1.000 95 T CA -0.409 61.738 62.100 0.077 0.000 0.977 95 T CB 1.731 70.625 68.868 0.042 0.000 0.979 95 T HN 0.375 nan 8.240 nan 0.000 0.446 96 V N 3.518 123.448 119.914 0.026 0.000 2.540 96 V HA 0.547 4.653 4.120 -0.024 0.000 0.302 96 V C 0.492 176.580 176.094 -0.010 0.000 1.035 96 V CA -0.968 61.293 62.300 -0.066 0.000 0.873 96 V CB 2.014 33.710 31.823 -0.211 0.000 0.992 96 V HN 1.103 nan 8.190 nan 0.000 0.428 97 T N 0.424 114.963 114.554 -0.026 0.000 2.909 97 T HA 0.582 4.917 4.350 -0.024 0.000 0.286 97 T C 0.987 175.679 174.700 -0.012 0.000 1.002 97 T CA 0.266 62.362 62.100 -0.007 0.000 1.074 97 T CB 1.396 70.261 68.868 -0.005 0.000 0.984 97 T HN 1.900 nan 8.240 nan 0.000 0.495 98 G N 1.178 109.982 108.800 0.006 0.000 2.176 98 G HA2 -0.245 3.700 3.960 -0.024 0.000 0.252 98 G HA3 -0.245 3.700 3.960 -0.024 0.000 0.252 98 G C -0.112 174.786 174.900 -0.004 0.000 1.024 98 G CA 0.244 45.348 45.100 0.007 0.000 0.755 98 G HN 1.102 nan 8.290 nan 0.000 0.507 99 Q N 0.496 120.296 119.800 0.000 0.000 2.304 99 Q HA 0.662 4.987 4.340 -0.024 0.000 0.260 99 Q C 0.620 176.618 176.000 -0.004 0.000 0.965 99 Q CA 0.466 56.267 55.803 -0.003 0.000 0.898 99 Q CB 0.881 29.640 28.738 0.035 0.000 1.196 99 Q HN 1.304 nan 8.270 nan 0.000 0.402 100 A N 4.179 126.989 122.820 -0.017 0.000 2.522 100 A HA 0.394 4.700 4.320 -0.024 0.000 0.256 100 A C -0.713 176.839 177.584 -0.054 0.000 1.086 100 A CA -0.356 51.669 52.037 -0.021 0.000 0.763 100 A CB 0.158 19.137 19.000 -0.035 0.000 1.024 100 A HN 0.573 nan 8.150 nan 0.000 0.502 101 V N 4.605 124.506 119.914 -0.021 0.000 2.350 101 V HA 0.200 4.305 4.120 -0.024 0.000 0.285 101 V C 0.009 176.098 176.094 -0.009 0.000 1.014 101 V CA -0.461 61.790 62.300 -0.081 0.000 0.831 101 V CB 1.270 32.997 31.823 -0.160 0.000 1.000 101 V HN 0.978 nan 8.190 nan 0.000 0.433 102 E N 2.594 122.696 120.200 -0.164 0.000 2.194 102 E HA 0.301 4.637 4.350 -0.024 0.000 0.284 102 E C -0.142 176.525 176.600 0.112 0.000 1.035 102 E CA -0.089 56.147 56.400 -0.273 0.000 0.836 102 E CB 1.385 30.302 29.700 -1.305 0.000 1.070 102 E HN 0.574 nan 8.360 nan 0.000 0.401 103 S N 2.652 118.653 115.700 0.502 0.000 2.422 103 S HA 0.431 4.886 4.470 -0.024 0.000 0.298 103 S C -0.210 174.774 174.600 0.640 0.000 1.118 103 S CA -0.737 57.803 58.200 0.566 0.000 1.083 103 S CB 0.522 64.079 63.200 0.595 0.000 0.971 103 S HN 0.560 nan 8.310 nan 0.000 0.478 104 A N 5.207 128.348 122.820 0.535 0.000 2.451 104 A HA 0.339 4.645 4.320 -0.024 0.000 0.266 104 A C 1.038 178.657 177.584 0.057 0.000 1.119 104 A CA -0.289 51.906 52.037 0.264 0.000 0.786 104 A CB 0.190 19.233 19.000 0.072 0.000 1.061 104 A HN 1.006 nan 8.150 nan 0.000 0.503 105 K N 1.207 121.551 120.400 -0.093 0.000 2.186 105 K HA 0.027 4.332 4.320 -0.024 0.000 0.202 105 K C 0.032 176.561 176.600 -0.119 0.000 1.052 105 K CA 1.030 57.265 56.287 -0.086 0.000 0.965 105 K CB 0.078 32.508 32.500 -0.116 0.000 0.746 105 K HN 0.675 nan 8.250 nan 0.000 0.457 106 K N 0.666 120.935 120.400 -0.219 0.000 2.502 106 K HA 0.353 4.659 4.320 -0.024 0.000 0.257 106 K C -1.197 175.245 176.600 -0.263 0.000 0.938 106 K CA -0.773 55.404 56.287 -0.183 0.000 0.819 106 K CB 2.913 35.311 32.500 -0.171 0.000 1.333 106 K HN -0.146 nan 8.250 nan 0.000 0.434 107 V N -1.798 118.016 119.914 -0.166 0.000 3.078 107 V HA 0.672 4.777 4.120 -0.024 0.000 0.311 107 V C -0.121 176.024 176.094 0.086 0.000 1.138 107 V CA -0.912 61.312 62.300 -0.127 0.000 1.007 107 V CB 1.639 33.344 31.823 -0.196 0.000 1.045 107 V HN 0.908 nan 8.190 nan 0.000 0.432 108 S N 1.153 117.005 115.700 0.255 0.000 2.707 108 S HA 0.394 4.849 4.470 -0.024 0.000 0.276 108 S C 1.198 175.929 174.600 0.220 0.000 1.179 108 S CA 0.183 58.497 58.200 0.190 0.000 0.992 108 S CB 1.140 64.448 63.200 0.180 0.000 1.030 108 S HN 1.097 nan 8.310 nan 0.000 0.554 109 S N 1.643 117.420 115.700 0.128 0.000 2.381 109 S HA -0.178 4.278 4.470 -0.024 0.000 0.230 109 S C 2.064 176.724 174.600 0.099 0.000 1.052 109 S CA 2.036 60.300 58.200 0.106 0.000 1.068 109 S CB -1.052 62.184 63.200 0.061 0.000 0.918 109 S HN 0.776 nan 8.310 nan 0.000 0.448 110 S N 0.831 116.538 115.700 0.012 0.000 2.423 110 S HA 0.027 4.482 4.470 -0.024 0.000 0.231 110 S C 1.472 176.061 174.600 -0.018 0.000 1.014 110 S CA 0.987 59.141 58.200 -0.075 0.000 0.965 110 S CB -0.386 62.639 63.200 -0.293 0.000 0.785 110 S HN 0.452 nan 8.310 nan 0.000 0.495 111 F N 2.002 122.098 119.950 0.243 0.000 2.187 111 F HA 0.001 4.513 4.527 -0.024 0.000 0.295 111 F C 2.767 178.837 175.800 0.451 0.000 1.091 111 F CA 0.816 59.057 58.000 0.402 0.000 1.308 111 F CB -1.395 37.916 39.000 0.518 0.000 1.030 111 F HN 0.073 nan 8.300 nan 0.000 0.487 112 T N -0.341 114.533 114.554 0.534 0.000 2.699 112 T HA -0.223 4.112 4.350 -0.024 0.000 0.268 112 T C 1.654 176.483 174.700 0.215 0.000 1.036 112 T CA 1.772 64.099 62.100 0.379 0.000 1.147 112 T CB -0.356 68.675 68.868 0.272 0.000 0.862 112 T HN 0.307 nan 8.240 nan 0.000 0.446 113 E N 0.523 120.821 120.200 0.162 0.000 2.427 113 E HA -0.017 4.318 4.350 -0.024 0.000 0.196 113 E C 0.236 176.878 176.600 0.070 0.000 1.028 113 E CA 0.196 56.649 56.400 0.089 0.000 0.864 113 E CB 0.176 29.910 29.700 0.057 0.000 0.813 113 E HN 0.274 nan 8.360 nan 0.000 0.514 114 D N -0.239 120.223 120.400 0.104 0.000 2.441 114 D HA 0.043 4.669 4.640 -0.024 0.000 0.231 114 D C 0.620 176.940 176.300 0.033 0.000 1.073 114 D CA -0.346 53.693 54.000 0.066 0.000 0.850 114 D CB 1.127 41.984 40.800 0.096 0.000 1.062 114 D HN -0.090 nan 8.370 nan 0.000 0.524 115 S N 1.336 117.030 115.700 -0.011 0.000 2.522 115 S HA -0.120 4.335 4.470 -0.024 0.000 0.227 115 S C 1.603 176.158 174.600 -0.075 0.000 0.986 115 S CA 0.964 59.127 58.200 -0.063 0.000 0.929 115 S CB -0.396 62.774 63.200 -0.049 0.000 0.769 115 S HN 0.503 nan 8.310 nan 0.000 0.529 116 T N -0.655 113.875 114.554 -0.040 0.000 3.067 116 T HA 0.396 4.731 4.350 -0.024 0.000 0.257 116 T C 0.486 175.165 174.700 -0.035 0.000 1.105 116 T CA -0.082 61.995 62.100 -0.039 0.000 1.104 116 T CB -0.440 68.411 68.868 -0.028 0.000 0.925 116 T HN 0.423 nan 8.240 nan 0.000 0.498 117 I N 1.933 122.492 120.570 -0.017 0.000 2.410 117 I HA 0.344 4.500 4.170 -0.024 0.000 0.286 117 I C -0.360 175.746 176.117 -0.018 0.000 1.009 117 I CA -0.753 60.554 61.300 0.012 0.000 1.111 117 I CB 2.077 40.144 38.000 0.111 0.000 1.262 117 I HN -0.065 nan 8.210 nan 0.000 0.443 118 D N 4.828 125.196 120.400 -0.054 0.000 2.369 118 D HA 0.311 4.937 4.640 -0.024 0.000 0.211 118 D C 0.735 177.058 176.300 0.038 0.000 1.077 118 D CA 0.442 54.419 54.000 -0.038 0.000 0.842 118 D CB 1.237 42.008 40.800 -0.049 0.000 0.947 118 D HN 0.790 nan 8.370 nan 0.000 0.509 119 G N -0.332 108.338 108.800 -0.217 0.000 2.351 119 G HA2 0.296 4.241 3.960 -0.024 0.000 0.279 119 G HA3 0.296 4.241 3.960 -0.024 0.000 0.279 119 G C -2.093 172.374 174.900 -0.721 0.000 1.297 119 G CA -0.881 43.708 45.100 -0.852 0.000 0.886 119 G HN 0.017 nan 8.290 nan 0.000 0.493 120 L N -0.279 120.345 121.223 -0.999 0.000 2.370 120 L HA 0.849 5.175 4.340 -0.024 0.000 0.266 120 L C -0.654 175.972 176.870 -0.406 0.000 1.002 120 L CA -0.674 53.855 54.840 -0.520 0.000 0.818 120 L CB 2.041 43.881 42.059 -0.365 0.000 1.325 120 L HN 0.692 nan 8.230 nan 0.000 0.418 121 L N 1.618 122.671 121.223 -0.283 0.000 2.342 121 L HA 0.801 5.127 4.340 -0.024 0.000 0.276 121 L C -0.017 176.656 176.870 -0.328 0.000 0.997 121 L CA -0.173 54.425 54.840 -0.403 0.000 0.838 121 L CB 1.360 42.969 42.059 -0.749 0.000 1.224 121 L HN 0.660 nan 8.230 nan 0.000 0.416 122 G N 4.684 113.370 108.800 -0.190 0.000 2.356 122 G HA2 0.509 4.454 3.960 -0.024 0.000 0.298 122 G HA3 0.509 4.454 3.960 -0.024 0.000 0.298 122 G C -0.106 174.735 174.900 -0.098 0.000 1.145 122 G CA -0.405 44.666 45.100 -0.048 0.000 0.850 122 G HN 0.689 nan 8.290 nan 0.000 0.487 123 L N 1.623 122.815 121.223 -0.052 0.000 3.358 123 L HA 0.320 4.645 4.340 -0.024 0.000 0.301 123 L C 1.409 178.436 176.870 0.261 0.000 1.276 123 L CA -0.341 54.470 54.840 -0.048 0.000 1.028 123 L CB 0.249 42.080 42.059 -0.381 0.000 1.421 123 L HN 0.623 nan 8.230 nan 0.000 0.604 124 A N -0.084 122.885 122.820 0.248 0.000 2.445 124 A HA 0.584 4.889 4.320 -0.024 0.000 0.270 124 A C -0.376 177.164 177.584 -0.073 0.000 1.495 124 A CA -0.030 52.142 52.037 0.225 0.000 0.840 124 A CB 0.111 19.302 19.000 0.318 0.000 1.472 124 A HN 0.060 nan 8.150 nan 0.000 0.541 125 F N -0.997 118.961 119.950 0.012 0.000 2.378 125 F HA 0.324 4.837 4.527 -0.025 0.000 0.325 125 F C 1.633 177.423 175.800 -0.017 0.000 1.097 125 F CA 0.329 58.309 58.000 -0.034 0.000 1.079 125 F CB 1.521 40.432 39.000 -0.148 0.000 1.240 125 F HN 0.368 nan 8.300 nan 0.000 0.519 126 S N -0.286 115.505 115.700 0.151 0.000 2.607 126 S HA -0.117 4.339 4.470 -0.024 0.000 0.224 126 S C 2.037 176.666 174.600 0.048 0.000 0.969 126 S CA 0.755 58.995 58.200 0.067 0.000 0.927 126 S CB -0.287 62.940 63.200 0.045 0.000 0.772 126 S HN 0.831 nan 8.310 nan 0.000 0.533 127 T N 1.762 116.348 114.554 0.054 0.000 2.977 127 T HA 0.061 4.396 4.350 -0.024 0.000 0.271 127 T C 1.192 175.886 174.700 -0.010 0.000 1.105 127 T CA 0.818 62.924 62.100 0.010 0.000 1.116 127 T CB -0.292 68.569 68.868 -0.011 0.000 0.878 127 T HN 0.356 nan 8.240 nan 0.000 0.509 128 L N 0.920 122.136 121.223 -0.010 0.000 2.592 128 L HA 0.252 4.578 4.340 -0.024 0.000 0.227 128 L C 0.915 177.790 176.870 0.008 0.000 1.127 128 L CA -0.354 54.467 54.840 -0.032 0.000 0.884 128 L CB -0.439 41.585 42.059 -0.059 0.000 1.065 128 L HN 0.206 nan 8.230 nan 0.000 0.457 129 N N 0.503 119.213 118.700 0.017 0.000 2.458 129 N HA -0.095 4.630 4.740 -0.024 0.000 0.258 129 N C 1.261 176.788 175.510 0.028 0.000 1.219 129 N CA 0.478 53.541 53.050 0.022 0.000 0.902 129 N CB 0.900 39.394 38.487 0.011 0.000 1.076 129 N HN 0.062 nan 8.380 nan 0.000 0.455 130 T N 0.000 114.585 114.554 0.051 0.000 3.169 130 T HA 0.135 4.470 4.350 -0.024 0.000 0.250 130 T C 0.383 175.150 174.700 0.112 0.000 1.111 130 T CA -0.359 61.790 62.100 0.082 0.000 1.010 130 T CB -0.361 68.577 68.868 0.117 0.000 0.984 130 T HN 0.126 nan 8.240 nan 0.000 0.537 131 V N 1.900 121.866 119.914 0.086 0.000 2.649 131 V HA 0.559 4.664 4.120 -0.024 0.000 0.292 131 V C 0.349 176.480 176.094 0.063 0.000 1.055 131 V CA -0.483 61.881 62.300 0.107 0.000 1.023 131 V CB 1.392 33.250 31.823 0.058 0.000 0.992 131 V HN 0.494 nan 8.190 nan 0.000 0.480 132 S N 4.873 120.611 115.700 0.063 0.000 2.526 132 S HA 0.615 5.071 4.470 -0.024 0.000 0.293 132 S C -2.578 172.036 174.600 0.023 0.000 1.092 132 S CA -1.411 56.808 58.200 0.032 0.000 0.980 132 S CB 2.238 65.451 63.200 0.023 0.000 1.048 132 S HN 0.631 nan 8.310 nan 0.000 0.483 133 P HA 0.261 nan 4.420 nan 0.000 0.220 133 P C -0.854 176.449 177.300 0.005 0.000 1.793 133 P CA -0.030 63.073 63.100 0.005 0.000 0.917 133 P CB -0.264 31.436 31.700 -0.001 0.000 1.755 134 Q N -0.026 119.777 119.800 0.005 0.000 2.433 134 Q HA 0.426 4.751 4.340 -0.024 0.000 0.279 134 Q C -0.395 175.604 176.000 -0.001 0.000 1.105 134 Q CA -0.884 54.923 55.803 0.007 0.000 0.815 134 Q CB 2.125 30.866 28.738 0.005 0.000 1.403 134 Q HN 0.101 nan 8.270 nan 0.000 0.435 135 Q N 1.005 120.802 119.800 -0.006 0.000 2.306 135 Q HA 0.405 4.731 4.340 -0.024 0.000 0.265 135 Q C -0.949 175.040 176.000 -0.018 0.000 1.022 135 Q CA -0.560 55.233 55.803 -0.016 0.000 0.853 135 Q CB 1.902 30.623 28.738 -0.027 0.000 1.327 135 Q HN 0.388 nan 8.270 nan 0.000 0.449 136 K N 1.003 121.388 120.400 -0.025 0.000 2.319 136 K HA 0.159 4.464 4.320 -0.024 0.000 0.265 136 K C 0.545 177.128 176.600 -0.029 0.000 1.000 136 K CA -0.003 56.267 56.287 -0.028 0.000 0.943 136 K CB 0.304 32.775 32.500 -0.049 0.000 0.950 136 K HN 0.692 nan 8.250 nan 0.000 0.485 137 T N -1.262 113.283 114.554 -0.014 0.000 2.788 137 T HA 0.040 4.376 4.350 -0.024 0.000 0.287 137 T C 1.041 175.742 174.700 0.001 0.000 1.007 137 T CA -0.557 61.543 62.100 0.001 0.000 1.005 137 T CB 0.318 69.208 68.868 0.037 0.000 1.012 137 T HN 0.509 nan 8.240 nan 0.000 0.530 138 F N 0.659 120.520 119.950 -0.148 0.000 2.161 138 F HA -0.018 4.494 4.527 -0.025 0.000 0.300 138 F C 1.744 177.489 175.800 -0.090 0.000 1.089 138 F CA 1.083 58.974 58.000 -0.182 0.000 1.282 138 F CB -0.530 38.270 39.000 -0.333 0.000 1.010 138 F HN 0.637 nan 8.300 nan 0.000 0.485 139 F N 1.406 121.276 119.950 -0.132 0.000 2.134 139 F HA -0.169 4.344 4.527 -0.023 0.000 0.299 139 F C 2.182 177.925 175.800 -0.096 0.000 1.097 139 F CA 1.980 59.919 58.000 -0.101 0.000 1.264 139 F CB -0.977 38.052 39.000 0.048 0.000 1.001 139 F HN -0.073 nan 8.300 nan 0.000 0.479 140 D N -0.052 120.236 120.400 -0.188 0.000 2.117 140 D HA -0.178 4.447 4.640 -0.024 0.000 0.197 140 D C 1.935 178.082 176.300 -0.254 0.000 0.987 140 D CA 1.468 55.304 54.000 -0.273 0.000 0.829 140 D CB -0.572 40.158 40.800 -0.118 0.000 0.961 140 D HN 0.431 nan 8.370 nan 0.000 0.460 141 N N -0.071 118.486 118.700 -0.238 0.000 2.244 141 N HA -0.071 4.654 4.740 -0.024 0.000 0.183 141 N C 1.614 176.941 175.510 -0.305 0.000 1.016 141 N CA 0.867 53.771 53.050 -0.242 0.000 0.866 141 N CB 0.078 38.420 38.487 -0.241 0.000 0.980 141 N HN 0.072 nan 8.380 nan 0.000 0.430 142 A N 1.153 123.720 122.820 -0.421 0.000 2.066 142 A HA -0.060 4.246 4.320 -0.024 0.000 0.218 142 A C 1.884 179.345 177.584 -0.204 0.000 1.157 142 A CA 0.964 52.779 52.037 -0.369 0.000 0.670 142 A CB -0.097 18.585 19.000 -0.530 0.000 0.804 142 A HN 0.159 nan 8.150 nan 0.000 0.453 143 K N -0.090 120.161 120.400 -0.249 0.000 2.209 143 K HA -0.035 4.270 4.320 -0.024 0.000 0.204 143 K C 2.145 178.692 176.600 -0.088 0.000 1.048 143 K CA 0.843 57.024 56.287 -0.177 0.000 0.940 143 K CB -0.268 32.061 32.500 -0.285 0.000 0.729 143 K HN 0.452 nan 8.250 nan 0.000 0.451 144 A N 1.334 124.096 122.820 -0.097 0.000 1.978 144 A HA -0.185 4.120 4.320 -0.024 0.000 0.220 144 A C 2.116 179.683 177.584 -0.028 0.000 1.170 144 A CA 2.258 54.262 52.037 -0.055 0.000 0.636 144 A CB -0.377 18.588 19.000 -0.059 0.000 0.810 144 A HN 0.391 nan 8.150 nan 0.000 0.448 145 S N -1.551 114.130 115.700 -0.033 0.000 2.511 145 S HA 0.342 4.797 4.470 -0.024 0.000 0.214 145 S C 0.525 175.144 174.600 0.032 0.000 0.997 145 S CA -0.467 57.730 58.200 -0.005 0.000 0.908 145 S CB -0.458 62.728 63.200 -0.023 0.000 0.803 145 S HN 0.328 nan 8.310 nan 0.000 0.504 146 L N 2.471 123.727 121.223 0.055 0.000 2.483 146 L HA 0.157 4.482 4.340 -0.024 0.000 0.276 146 L C 1.064 178.011 176.870 0.129 0.000 1.213 146 L CA -0.274 54.645 54.840 0.133 0.000 0.843 146 L CB 0.311 42.495 42.059 0.209 0.000 1.107 146 L HN 0.128 nan 8.230 nan 0.000 0.487 147 D N -0.009 120.486 120.400 0.159 0.000 2.264 147 D HA -0.041 4.584 4.640 -0.024 0.000 0.208 147 D C 0.524 176.912 176.300 0.147 0.000 0.966 147 D CA 0.834 54.913 54.000 0.132 0.000 0.864 147 D CB 0.358 41.246 40.800 0.146 0.000 0.933 147 D HN 0.382 nan 8.370 nan 0.000 0.499 148 S N -1.094 114.720 115.700 0.190 0.000 2.537 148 S HA 0.387 4.842 4.470 -0.024 0.000 0.270 148 S C -2.793 171.948 174.600 0.235 0.000 1.142 148 S CA -1.236 57.074 58.200 0.183 0.000 0.870 148 S CB 2.154 65.466 63.200 0.187 0.000 1.112 148 S HN -0.233 nan 8.310 nan 0.000 0.466 149 P HA 0.300 nan 4.420 nan 0.000 0.219 149 P C -0.576 177.040 177.300 0.525 0.000 1.832 149 P CA -0.190 63.089 63.100 0.299 0.000 1.014 149 P CB -0.342 31.454 31.700 0.161 0.000 1.939 150 V N 0.276 120.511 119.914 0.535 0.000 3.007 150 V HA 0.860 4.966 4.120 -0.024 0.000 0.311 150 V C -0.986 175.230 176.094 0.202 0.000 1.120 150 V CA -1.394 61.115 62.300 0.347 0.000 0.980 150 V CB 2.213 34.122 31.823 0.143 0.000 1.033 150 V HN 0.156 nan 8.190 nan 0.000 0.429 151 F N 0.279 120.011 119.950 -0.363 0.000 2.593 151 F HA 0.963 5.476 4.527 -0.024 0.000 0.320 151 F C -0.093 175.423 175.800 -0.473 0.000 1.060 151 F CA -0.393 57.250 58.000 -0.596 0.000 0.940 151 F CB 1.580 39.868 39.000 -1.186 0.000 1.268 151 F HN 0.845 nan 8.300 nan 0.000 0.475 152 T N 0.117 114.432 114.554 -0.399 0.000 2.859 152 T HA 0.834 5.169 4.350 -0.024 0.000 0.281 152 T C -0.675 173.791 174.700 -0.390 0.000 1.005 152 T CA -0.476 61.298 62.100 -0.543 0.000 1.025 152 T CB 1.313 69.767 68.868 -0.689 0.000 0.977 152 T HN 1.219 nan 8.240 nan 0.000 0.458 153 A N 2.382 124.925 122.820 -0.462 0.000 2.287 153 A HA 0.603 4.908 4.320 -0.024 0.000 0.317 153 A C -0.377 176.872 177.584 -0.557 0.000 1.220 153 A CA -0.704 51.039 52.037 -0.491 0.000 0.835 153 A CB 0.835 19.690 19.000 -0.241 0.000 1.180 153 A HN 0.842 nan 8.150 nan 0.000 0.500 154 D N 3.445 123.544 120.400 -0.501 0.000 2.456 154 D HA 0.395 5.020 4.640 -0.024 0.000 0.287 154 D C -0.552 175.583 176.300 -0.275 0.000 1.186 154 D CA -0.049 53.801 54.000 -0.249 0.000 0.916 154 D CB -0.020 40.783 40.800 0.004 0.000 1.029 154 D HN 0.457 nan 8.370 nan 0.000 0.498 155 L N 1.031 122.064 121.223 -0.316 0.000 2.375 155 L HA 0.635 4.960 4.340 -0.024 0.000 0.271 155 L C 1.335 178.127 176.870 -0.130 0.000 1.107 155 L CA -0.931 53.676 54.840 -0.389 0.000 0.806 155 L CB 1.459 43.121 42.059 -0.661 0.000 1.146 155 L HN 0.197 nan 8.230 nan 0.000 0.447 156 G N 0.355 109.153 108.800 -0.003 0.000 2.412 156 G HA2 0.337 4.283 3.960 -0.024 0.000 0.318 156 G HA3 0.337 4.283 3.960 -0.024 0.000 0.318 156 G C -1.598 173.380 174.900 0.130 0.000 1.146 156 G CA -0.305 44.855 45.100 0.100 0.000 0.882 156 G HN 0.471 nan 8.290 nan 0.000 0.501 157 Y N 2.062 122.282 120.300 -0.134 0.000 2.425 157 Y HA 0.271 4.809 4.550 -0.019 0.000 0.347 157 Y C 0.848 176.596 175.900 -0.252 0.000 0.976 157 Y CA -0.683 57.175 58.100 -0.404 0.000 1.190 157 Y CB -0.252 37.793 38.460 -0.691 0.000 1.136 157 Y HN 0.786 nan 8.280 nan 0.000 0.517 158 H N 2.620 121.440 119.070 -0.417 0.000 2.690 158 H HA -0.197 4.344 4.556 -0.025 0.000 0.309 158 H C -0.260 174.950 175.328 -0.197 0.000 1.138 158 H CA 0.881 56.694 56.048 -0.390 0.000 1.142 158 H CB -1.439 27.951 29.762 -0.621 0.000 1.410 158 H HN 0.732 nan 8.280 nan 0.000 0.409 163 G N -0.680 108.133 108.800 0.023 0.000 3.183 163 G HA2 0.761 4.706 3.960 -0.024 0.000 0.247 163 G HA3 0.761 4.706 3.960 -0.024 0.000 0.247 163 G C -1.568 173.288 174.900 -0.075 0.000 1.211 163 G CA -0.565 44.512 45.100 -0.039 0.000 0.835 163 G HN 0.622 nan 8.290 nan 0.000 0.604 164 T N -0.143 114.320 114.554 -0.151 0.000 2.916 164 T HA 0.535 4.870 4.350 -0.024 0.000 0.298 164 T C -1.794 172.733 174.700 -0.288 0.000 1.031 164 T CA -0.151 61.879 62.100 -0.117 0.000 0.993 164 T CB 1.615 70.477 68.868 -0.010 0.000 1.045 164 T HN 0.303 nan 8.240 nan 0.000 0.454 165 Y N 1.924 122.193 120.300 -0.050 0.000 2.331 165 Y HA 0.436 4.972 4.550 -0.023 0.000 0.338 165 Y C 0.743 176.632 175.900 -0.018 0.000 0.992 165 Y CA -0.692 57.368 58.100 -0.067 0.000 1.121 165 Y CB 1.172 39.643 38.460 0.017 0.000 1.184 165 Y HN 0.595 nan 8.280 nan 0.000 0.469 166 N N 2.776 121.458 118.700 -0.029 0.000 2.405 166 N HA 0.544 5.269 4.740 -0.024 0.000 0.299 166 N C -1.719 173.681 175.510 -0.183 0.000 1.075 166 N CA -0.696 52.334 53.050 -0.034 0.000 0.884 166 N CB 1.365 39.612 38.487 -0.399 0.000 1.194 166 N HN 0.290 nan 8.380 nan 0.000 0.491 167 F N 0.316 120.436 119.950 0.284 0.000 2.467 167 F HA 0.475 4.988 4.527 -0.023 0.000 0.336 167 F C 1.206 177.247 175.800 0.401 0.000 1.123 167 F CA -0.363 57.834 58.000 0.329 0.000 0.964 167 F CB 1.933 41.140 39.000 0.345 0.000 1.136 167 F HN 0.701 nan 8.300 nan 0.000 0.447 168 G N 2.474 111.556 108.800 0.471 0.000 2.157 168 G HA2 -0.243 3.703 3.960 -0.024 0.000 0.248 168 G HA3 -0.243 3.703 3.960 -0.024 0.000 0.248 168 G C -0.436 174.757 174.900 0.487 0.000 0.979 168 G CA 0.224 45.597 45.100 0.455 0.000 0.650 168 G HN 0.999 nan 8.290 nan 0.000 0.529 169 F N -1.982 118.082 119.950 0.190 0.000 2.713 169 F HA 0.803 5.316 4.527 -0.024 0.000 0.311 169 F C -1.059 174.849 175.800 0.180 0.000 1.141 169 F CA -2.872 55.226 58.000 0.164 0.000 0.939 169 F CB 0.780 39.868 39.000 0.146 0.000 1.325 169 F HN 0.012 nan 8.300 nan 0.000 0.453 170 I N 2.048 122.709 120.570 0.153 0.000 2.362 170 I HA 0.265 4.420 4.170 -0.024 0.000 0.289 170 I C -0.943 175.274 176.117 0.168 0.000 0.994 170 I CA -0.445 60.918 61.300 0.105 0.000 1.158 170 I CB 1.415 39.550 38.000 0.225 0.000 1.315 170 I HN 0.578 nan 8.210 nan 0.000 0.451 171 D N 4.523 124.968 120.400 0.075 0.000 2.365 171 D HA 0.049 4.674 4.640 -0.024 0.000 0.237 171 D C 1.349 177.604 176.300 -0.075 0.000 1.190 171 D CA -0.134 53.926 54.000 0.099 0.000 0.867 171 D CB 1.133 41.979 40.800 0.076 0.000 1.050 171 D HN 0.669 nan 8.370 nan 0.000 0.491 172 T N -0.389 114.112 114.554 -0.089 0.000 3.007 172 T HA -0.178 4.158 4.350 -0.024 0.000 0.270 172 T C 1.666 176.025 174.700 -0.567 0.000 1.107 172 T CA 1.460 63.343 62.100 -0.362 0.000 1.118 172 T CB -0.395 68.364 68.868 -0.183 0.000 0.889 172 T HN 0.401 nan 8.240 nan 0.000 0.506 173 T N -1.139 113.222 114.554 -0.321 0.000 3.088 173 T HA 0.433 4.768 4.350 -0.024 0.000 0.259 173 T C 1.923 176.447 174.700 -0.293 0.000 1.122 173 T CA 0.399 62.335 62.100 -0.274 0.000 1.095 173 T CB -0.370 68.421 68.868 -0.128 0.000 0.930 173 T HN 0.462 nan 8.240 nan 0.000 0.508 174 A N 0.293 122.895 122.820 -0.363 0.000 2.251 174 A HA 0.490 4.796 4.320 -0.024 0.000 0.209 174 A C 0.444 177.860 177.584 -0.280 0.000 1.187 174 A CA -0.314 51.562 52.037 -0.269 0.000 0.823 174 A CB -0.446 18.372 19.000 -0.302 0.000 0.846 174 A HN 0.851 nan 8.150 nan 0.000 0.486 175 Y N -2.815 117.225 120.300 -0.433 0.000 2.644 175 Y HA 0.718 5.252 4.550 -0.027 0.000 0.338 175 Y C -0.220 175.561 175.900 -0.199 0.000 1.119 175 Y CA -0.777 57.135 58.100 -0.314 0.000 1.060 175 Y CB 0.593 38.788 38.460 -0.441 0.000 1.294 175 Y HN -0.003 nan 8.280 nan 0.000 0.472 176 T N -1.299 113.285 114.554 0.051 0.000 2.932 176 T HA 0.730 5.066 4.350 -0.024 0.000 0.289 176 T C 0.538 175.292 174.700 0.091 0.000 1.039 176 T CA -0.194 61.898 62.100 -0.014 0.000 1.024 176 T CB 1.073 69.925 68.868 -0.027 0.000 1.090 176 T HN 2.133 nan 8.240 nan 0.000 0.496 177 G N 1.830 110.649 108.800 0.032 0.000 2.574 177 G HA2 -0.064 3.881 3.960 -0.024 0.000 0.286 177 G HA3 -0.064 3.881 3.960 -0.024 0.000 0.286 177 G C 0.095 175.068 174.900 0.123 0.000 1.212 177 G CA 0.349 45.473 45.100 0.039 0.000 0.979 177 G HN 2.137 nan 8.290 nan 0.000 0.557 178 S N -1.028 114.723 115.700 0.085 0.000 2.638 178 S HA 0.777 5.232 4.470 -0.024 0.000 0.302 178 S C -0.172 174.409 174.600 -0.032 0.000 1.096 178 S CA -0.675 57.584 58.200 0.100 0.000 0.953 178 S CB 2.124 65.359 63.200 0.059 0.000 1.107 178 S HN 0.925 nan 8.310 nan 0.000 0.503 179 I N 1.762 122.248 120.570 -0.140 0.000 2.428 179 I HA 0.266 4.421 4.170 -0.024 0.000 0.289 179 I C 0.028 175.966 176.117 -0.299 0.000 1.019 179 I CA -0.065 61.013 61.300 -0.369 0.000 1.351 179 I CB 1.424 39.093 38.000 -0.551 0.000 1.412 179 I HN 0.642 nan 8.210 nan 0.000 0.513 180 T N 5.556 119.931 114.554 -0.298 0.000 2.794 180 T HA 0.421 4.757 4.350 -0.024 0.000 0.280 180 T C -0.698 173.826 174.700 -0.294 0.000 0.987 180 T CA -0.319 61.665 62.100 -0.194 0.000 0.993 180 T CB 0.476 69.281 68.868 -0.104 0.000 0.939 180 T HN 0.136 nan 8.240 nan 0.000 0.449 181 Y N 1.376 121.660 120.300 -0.026 0.000 2.334 181 Y HA 0.576 5.113 4.550 -0.022 0.000 0.328 181 Y C 1.002 176.912 175.900 0.016 0.000 1.130 181 Y CA -0.381 57.703 58.100 -0.026 0.000 1.163 181 Y CB 1.795 40.243 38.460 -0.020 0.000 1.207 181 Y HN 0.520 nan 8.280 nan 0.000 0.471 182 T N 1.263 115.928 114.554 0.184 0.000 2.906 182 T HA 0.784 5.119 4.350 -0.024 0.000 0.295 182 T C -0.081 174.742 174.700 0.204 0.000 1.075 182 T CA -0.456 61.754 62.100 0.183 0.000 1.005 182 T CB 0.785 69.766 68.868 0.189 0.000 1.136 182 T HN 0.841 nan 8.240 nan 0.000 0.498 183 A N 1.965 124.904 122.820 0.200 0.000 2.398 183 A HA 0.706 5.011 4.320 -0.024 0.000 0.264 183 A C 0.417 178.142 177.584 0.234 0.000 1.564 183 A CA -0.101 52.045 52.037 0.181 0.000 0.828 183 A CB -0.390 18.694 19.000 0.139 0.000 1.444 183 A HN 0.970 nan 8.150 nan 0.000 0.565 184 S N -2.615 113.159 115.700 0.124 0.000 2.575 184 S HA 0.473 4.928 4.470 -0.024 0.000 0.278 184 S C 0.009 174.565 174.600 -0.072 0.000 1.139 184 S CA 0.142 58.354 58.200 0.020 0.000 0.954 184 S CB 1.212 64.455 63.200 0.072 0.000 1.054 184 S HN 1.248 nan 8.310 nan 0.000 0.483 185 T N 1.430 115.842 114.554 -0.236 0.000 3.176 185 T HA 0.288 4.623 4.350 -0.024 0.000 0.263 185 T C 1.211 175.770 174.700 -0.235 0.000 1.021 185 T CA -0.274 61.568 62.100 -0.430 0.000 0.905 185 T CB -0.011 68.361 68.868 -0.827 0.000 1.057 185 T HN 0.599 nan 8.240 nan 0.000 0.558 186 K N 1.356 121.691 120.400 -0.109 0.000 2.209 186 K HA -0.049 4.256 4.320 -0.024 0.000 0.204 186 K C 1.844 178.417 176.600 -0.045 0.000 1.048 186 K CA 1.194 57.442 56.287 -0.065 0.000 0.940 186 K CB 0.036 32.524 32.500 -0.020 0.000 0.729 186 K HN 0.440 nan 8.250 nan 0.000 0.451 187 Q N -1.507 118.285 119.800 -0.014 0.000 2.219 187 Q HA 0.143 4.469 4.340 -0.024 0.000 0.209 187 Q C 0.467 176.324 176.000 -0.238 0.000 0.854 187 Q CA 0.345 56.132 55.803 -0.027 0.000 0.960 187 Q CB 1.390 30.231 28.738 0.172 0.000 1.116 187 Q HN 0.536 nan 8.270 nan 0.000 0.500 188 G N 0.603 109.287 108.800 -0.193 0.000 2.176 188 G HA2 -0.272 3.673 3.960 -0.024 0.000 0.253 188 G HA3 -0.272 3.673 3.960 -0.024 0.000 0.253 188 G C -0.103 174.737 174.900 -0.100 0.000 0.979 188 G CA -0.034 44.941 45.100 -0.208 0.000 0.641 188 G HN 0.256 nan 8.290 nan 0.000 0.530 189 F N -1.223 118.860 119.950 0.221 0.000 2.457 189 F HA 0.703 5.216 4.527 -0.023 0.000 0.330 189 F C 0.523 176.544 175.800 0.370 0.000 1.069 189 F CA -1.535 56.667 58.000 0.337 0.000 1.009 189 F CB 0.480 39.674 39.000 0.323 0.000 1.276 189 F HN 0.001 nan 8.300 nan 0.000 0.492 190 W N 1.905 123.669 121.300 0.773 0.000 1.828 190 W HA 0.261 4.907 4.660 -0.023 0.000 0.470 190 W C 0.109 176.973 176.519 0.575 0.000 0.786 190 W CA -0.097 57.652 57.345 0.672 0.000 1.816 190 W CB -0.352 29.468 29.460 0.600 0.000 1.798 190 W HN 0.323 nan 8.180 nan 0.000 0.252 191 E N 3.614 124.187 120.200 0.622 0.000 2.204 191 E HA 0.393 4.729 4.350 -0.024 0.000 0.276 191 E C -0.399 176.509 176.600 0.514 0.000 0.974 191 E CA -0.728 55.986 56.400 0.522 0.000 0.815 191 E CB 1.426 31.340 29.700 0.356 0.000 1.119 191 E HN 0.299 nan 8.360 nan 0.000 0.393 192 W N 1.614 123.031 121.300 0.195 0.000 3.005 192 W HA 0.462 5.105 4.660 -0.027 0.000 0.343 192 W C -1.850 174.733 176.519 0.107 0.000 1.243 192 W CA -0.939 56.492 57.345 0.143 0.000 1.186 192 W CB 0.503 30.042 29.460 0.132 0.000 1.453 192 W HN 0.298 nan 8.180 nan 0.000 0.575 193 T N 2.049 116.639 114.554 0.059 0.000 2.815 193 T HA 0.316 4.652 4.350 -0.024 0.000 0.289 193 T C -0.269 174.339 174.700 -0.153 0.000 1.000 193 T CA -0.231 61.762 62.100 -0.178 0.000 0.958 193 T CB 1.579 70.453 68.868 0.009 0.000 0.944 193 T HN 0.514 nan 8.240 nan 0.000 0.442 194 S N 1.659 117.062 115.700 -0.495 0.000 2.580 194 S HA 0.258 4.713 4.470 -0.024 0.000 0.274 194 S C 1.517 176.169 174.600 0.086 0.000 1.329 194 S CA -0.392 57.698 58.200 -0.185 0.000 1.036 194 S CB 0.508 63.600 63.200 -0.180 0.000 0.919 194 S HN 0.821 nan 8.310 nan 0.000 0.515 195 T N 1.125 115.811 114.554 0.220 0.000 3.107 195 T HA 0.537 4.872 4.350 -0.024 0.000 0.249 195 T C 0.934 175.816 174.700 0.304 0.000 1.096 195 T CA 0.238 62.483 62.100 0.241 0.000 1.012 195 T CB -0.254 68.764 68.868 0.249 0.000 0.977 195 T HN 1.137 nan 8.240 nan 0.000 0.527 196 G N 0.696 109.654 108.800 0.264 0.000 2.350 196 G HA2 0.414 4.360 3.960 -0.024 0.000 0.276 196 G HA3 0.414 4.360 3.960 -0.024 0.000 0.276 196 G C -2.057 172.698 174.900 -0.242 0.000 1.313 196 G CA -0.492 44.504 45.100 -0.174 0.000 0.903 196 G HN 0.770 nan 8.290 nan 0.000 0.490 197 Y N -1.881 117.820 120.300 -0.998 0.000 2.592 197 Y HA 0.893 5.428 4.550 -0.025 0.000 0.334 197 Y C -0.452 175.022 175.900 -0.709 0.000 1.136 197 Y CA -1.102 56.609 58.100 -0.649 0.000 1.042 197 Y CB 1.197 39.423 38.460 -0.391 0.000 1.325 197 Y HN 1.783 nan 8.280 nan 0.000 0.457 198 A N 1.906 124.421 122.820 -0.508 0.000 2.401 198 A HA 0.806 5.112 4.320 -0.024 0.000 0.310 198 A C -1.736 175.692 177.584 -0.259 0.000 1.075 198 A CA -0.923 50.891 52.037 -0.371 0.000 0.746 198 A CB 1.584 20.504 19.000 -0.133 0.000 1.277 198 A HN 0.806 nan 8.150 nan 0.000 0.425 199 V N 2.454 122.311 119.914 -0.094 0.000 2.394 199 V HA 0.595 4.701 4.120 -0.024 0.000 0.282 199 V C 1.359 177.438 176.094 -0.024 0.000 1.031 199 V CA 0.801 63.126 62.300 0.042 0.000 0.881 199 V CB 0.258 32.151 31.823 0.116 0.000 0.982 199 V HN 2.007 nan 8.190 nan 0.000 0.451 200 G N 5.146 113.945 108.800 -0.002 0.000 2.652 200 G HA2 -0.320 3.625 3.960 -0.024 0.000 0.318 200 G HA3 -0.320 3.625 3.960 -0.024 0.000 0.318 200 G C 0.778 175.648 174.900 -0.050 0.000 1.295 200 G CA 0.585 45.664 45.100 -0.035 0.000 0.999 200 G HN 1.534 nan 8.290 nan 0.000 0.548 201 S N 0.587 116.256 115.700 -0.053 0.000 2.573 201 S HA 0.561 5.016 4.470 -0.024 0.000 0.244 201 S C 1.367 175.935 174.600 -0.053 0.000 0.984 201 S CA 0.704 58.873 58.200 -0.051 0.000 1.001 201 S CB 0.632 63.805 63.200 -0.045 0.000 0.788 201 S HN 1.480 nan 8.310 nan 0.000 0.456 202 G N 1.384 110.147 108.800 -0.061 0.000 2.568 202 G HA2 0.490 4.436 3.960 -0.024 0.000 0.212 202 G HA3 0.490 4.436 3.960 -0.024 0.000 0.212 202 G C -0.188 174.669 174.900 -0.071 0.000 1.821 202 G CA -0.199 44.862 45.100 -0.065 0.000 0.904 202 G HN 0.448 nan 8.290 nan 0.000 0.566 203 F N -0.686 119.134 119.950 -0.216 0.000 2.790 203 F HA 0.721 5.230 4.527 -0.029 0.000 0.386 203 F C -0.498 175.137 175.800 -0.275 0.000 1.206 203 F CA -0.902 56.938 58.000 -0.267 0.000 1.109 203 F CB 2.100 40.987 39.000 -0.189 0.000 1.469 203 F HN 0.261 nan 8.300 nan 0.000 0.513 204 S N 1.451 117.025 115.700 -0.209 0.000 2.776 204 S HA 0.547 5.003 4.470 -0.024 0.000 0.284 204 S C -1.249 173.327 174.600 -0.039 0.000 1.160 204 S CA -0.216 57.972 58.200 -0.021 0.000 1.051 204 S CB 0.755 64.016 63.200 0.102 0.000 1.037 204 S HN 0.908 nan 8.310 nan 0.000 0.485 205 T N 2.773 117.314 114.554 -0.021 0.000 2.982 205 T HA 0.531 4.866 4.350 -0.024 0.000 0.321 205 T C -1.019 173.712 174.700 0.050 0.000 1.229 205 T CA -0.361 61.757 62.100 0.030 0.000 1.044 205 T CB 1.651 70.552 68.868 0.054 0.000 1.184 205 T HN 0.407 nan 8.240 nan 0.000 0.477 206 S N 3.691 119.415 115.700 0.040 0.000 2.474 206 S HA 0.582 5.038 4.470 -0.024 0.000 0.276 206 S C -0.030 174.574 174.600 0.006 0.000 1.227 206 S CA -0.475 57.742 58.200 0.029 0.000 1.050 206 S CB -0.282 62.933 63.200 0.024 0.000 0.939 206 S HN 0.507 nan 8.310 nan 0.000 0.490 212 G N 1.432 110.143 108.800 -0.149 0.000 2.721 212 G HA2 0.676 4.621 3.960 -0.024 0.000 0.296 212 G HA3 0.676 4.621 3.960 -0.024 0.000 0.296 212 G C -1.116 173.860 174.900 0.126 0.000 1.383 212 G CA -0.752 44.359 45.100 0.018 0.000 0.788 212 G HN 0.787 nan 8.290 nan 0.000 0.500 213 I N -2.389 118.346 120.570 0.275 0.000 2.646 213 I HA 0.849 5.004 4.170 -0.024 0.000 0.299 213 I C 0.080 176.558 176.117 0.603 0.000 1.036 213 I CA -1.368 60.185 61.300 0.422 0.000 1.074 213 I CB 2.448 40.517 38.000 0.115 0.000 1.258 213 I HN 0.651 nan 8.210 nan 0.000 0.430 214 A N 3.330 126.562 122.820 0.687 0.000 2.279 214 A HA 0.420 4.726 4.320 -0.024 0.000 0.306 214 A C -0.719 177.154 177.584 0.482 0.000 1.300 214 A CA -0.143 52.227 52.037 0.554 0.000 0.925 214 A CB 0.054 19.247 19.000 0.322 0.000 1.152 214 A HN 0.733 nan 8.150 nan 0.000 0.544 215 D N 2.900 123.529 120.400 0.383 0.000 2.408 215 D HA 0.192 4.818 4.640 -0.024 0.000 0.261 215 D C 1.496 177.954 176.300 0.264 0.000 1.190 215 D CA 0.331 54.518 54.000 0.311 0.000 0.910 215 D CB 0.804 41.746 40.800 0.235 0.000 1.097 215 D HN 0.512 nan 8.370 nan 0.000 0.522 216 T N -0.363 114.337 114.554 0.244 0.000 2.869 216 T HA -0.109 4.226 4.350 -0.024 0.000 0.270 216 T C 1.732 176.565 174.700 0.221 0.000 1.082 216 T CA 1.071 63.299 62.100 0.214 0.000 1.123 216 T CB -0.136 68.867 68.868 0.225 0.000 0.856 216 T HN 0.306 nan 8.240 nan 0.000 0.499 217 G N 0.261 109.187 108.800 0.211 0.000 3.026 217 G HA2 0.291 4.237 3.960 -0.024 0.000 0.208 217 G HA3 0.291 4.237 3.960 -0.024 0.000 0.208 217 G C 0.238 175.245 174.900 0.178 0.000 1.169 217 G CA -0.068 45.146 45.100 0.189 0.000 0.788 217 G HN 0.521 nan 8.290 nan 0.000 0.533 218 T N -0.379 114.292 114.554 0.196 0.000 2.829 218 T HA 0.377 4.713 4.350 -0.024 0.000 0.280 218 T C 1.239 176.059 174.700 0.200 0.000 0.999 218 T CA -0.391 61.825 62.100 0.193 0.000 0.983 218 T CB 1.989 70.977 68.868 0.201 0.000 0.968 218 T HN -0.042 nan 8.240 nan 0.000 0.446 219 T N 2.703 117.360 114.554 0.171 0.000 2.851 219 T HA 0.182 4.517 4.350 -0.024 0.000 0.262 219 T C 0.911 175.611 174.700 -0.001 0.000 1.043 219 T CA 0.870 63.041 62.100 0.118 0.000 1.140 219 T CB -0.032 68.856 68.868 0.033 0.000 0.872 219 T HN 0.299 nan 8.240 nan 0.000 0.446 220 L N 0.266 121.449 121.223 -0.066 0.000 2.421 220 L HA 0.627 4.952 4.340 -0.024 0.000 0.267 220 L C -0.756 175.931 176.870 -0.304 0.000 1.036 220 L CA -1.336 53.303 54.840 -0.334 0.000 0.829 220 L CB 0.825 42.487 42.059 -0.661 0.000 1.437 220 L HN 0.060 nan 8.230 nan 0.000 0.488 221 L N 0.628 121.566 121.223 -0.476 0.000 2.294 221 L HA 0.419 4.745 4.340 -0.024 0.000 0.283 221 L C -1.473 175.059 176.870 -0.564 0.000 1.015 221 L CA -0.016 54.579 54.840 -0.409 0.000 0.831 221 L CB 0.376 42.185 42.059 -0.417 0.000 1.217 221 L HN 0.192 nan 8.230 nan 0.000 0.420 222 Y N 5.748 125.853 120.300 -0.325 0.000 2.328 222 Y HA 0.697 5.234 4.550 -0.022 0.000 0.337 222 Y C -0.294 175.390 175.900 -0.359 0.000 0.966 222 Y CA -0.421 57.522 58.100 -0.261 0.000 1.136 222 Y CB 1.610 39.968 38.460 -0.170 0.000 1.170 222 Y HN 0.486 nan 8.280 nan 0.000 0.470 223 L N 4.747 125.863 121.223 -0.179 0.000 2.359 223 L HA 0.612 4.937 4.340 -0.024 0.000 0.256 223 L C -2.625 174.150 176.870 -0.158 0.000 1.026 223 L CA -2.589 52.087 54.840 -0.274 0.000 0.828 223 L CB 2.911 44.730 42.059 -0.400 0.000 1.406 223 L HN 0.327 nan 8.230 nan 0.000 0.413 224 P HA 0.068 nan 4.420 nan 0.000 0.272 224 P C 0.026 177.290 177.300 -0.059 0.000 1.230 224 P CA -0.029 63.020 63.100 -0.085 0.000 0.788 224 P CB 0.794 32.440 31.700 -0.091 0.000 0.949 225 A N 2.195 125.011 122.820 -0.007 0.000 1.948 225 A HA -0.221 4.084 4.320 -0.024 0.000 0.220 225 A C 1.866 179.469 177.584 0.032 0.000 1.177 225 A CA 2.761 54.821 52.037 0.039 0.000 0.636 225 A CB -1.982 17.053 19.000 0.058 0.000 0.815 225 A HN 0.653 nan 8.150 nan 0.000 0.449 226 T N -3.590 110.965 114.554 0.002 0.000 3.043 226 T HA 0.068 4.404 4.350 -0.024 0.000 0.263 226 T C 1.579 176.263 174.700 -0.027 0.000 1.094 226 T CA 1.032 63.142 62.100 0.016 0.000 1.127 226 T CB -0.228 68.654 68.868 0.025 0.000 0.905 226 T HN 0.064 nan 8.240 nan 0.000 0.490 227 V N 1.276 121.110 119.914 -0.134 0.000 2.453 227 V HA -0.060 4.046 4.120 -0.024 0.000 0.247 227 V C 2.832 178.805 176.094 -0.201 0.000 1.048 227 V CA 0.962 63.065 62.300 -0.328 0.000 1.049 227 V CB -0.436 31.033 31.823 -0.589 0.000 0.672 227 V HN 0.367 nan 8.190 nan 0.000 0.457 228 V N -0.328 119.496 119.914 -0.150 0.000 2.427 228 V HA -0.215 3.891 4.120 -0.024 0.000 0.248 228 V C 2.642 178.713 176.094 -0.040 0.000 1.051 228 V CA 2.245 64.474 62.300 -0.120 0.000 1.048 228 V CB -0.438 31.359 31.823 -0.045 0.000 0.666 228 V HN 0.630 nan 8.190 nan 0.000 0.456 229 S N 0.002 115.725 115.700 0.038 0.000 2.402 229 S HA -0.130 4.325 4.470 -0.024 0.000 0.229 229 S C 2.124 176.763 174.600 0.065 0.000 1.021 229 S CA 1.426 59.683 58.200 0.096 0.000 0.974 229 S CB -0.232 63.053 63.200 0.141 0.000 0.800 229 S HN 0.592 nan 8.310 nan 0.000 0.484 230 A N 0.170 123.025 122.820 0.059 0.000 1.902 230 A HA -0.052 4.253 4.320 -0.024 0.000 0.217 230 A C 2.005 179.613 177.584 0.039 0.000 1.181 230 A CA 1.653 53.738 52.037 0.080 0.000 0.623 230 A CB -1.172 17.934 19.000 0.176 0.000 0.818 230 A HN 0.754 nan 8.150 nan 0.000 0.443 231 Y N -1.276 118.949 120.300 -0.126 0.000 2.133 231 Y HA -0.213 4.320 4.550 -0.028 0.000 0.287 231 Y C 2.021 177.684 175.900 -0.394 0.000 1.134 231 Y CA 1.890 59.807 58.100 -0.305 0.000 1.133 231 Y CB -0.458 37.639 38.460 -0.606 0.000 0.987 231 Y HN 0.431 nan 8.280 nan 0.000 0.502 232 W N -0.434 120.728 121.300 -0.230 0.000 2.678 232 W HA 0.118 4.768 4.660 -0.017 0.000 0.256 232 W C 2.395 178.787 176.519 -0.211 0.000 1.280 232 W CA 0.703 57.859 57.345 -0.315 0.000 1.345 232 W CB -0.262 28.914 29.460 -0.472 0.000 1.118 232 W HN 0.131 nan 8.180 nan 0.000 0.629 233 A N -0.122 122.710 122.820 0.020 0.000 2.067 233 A HA -0.172 4.133 4.320 -0.024 0.000 0.219 233 A C 1.839 179.399 177.584 -0.041 0.000 1.158 233 A CA 0.997 53.052 52.037 0.030 0.000 0.661 233 A CB -0.284 18.730 19.000 0.023 0.000 0.801 233 A HN 0.197 nan 8.150 nan 0.000 0.452 234 Q N -0.499 119.204 119.800 -0.161 0.000 2.444 234 Q HA 0.135 4.461 4.340 -0.024 0.000 0.206 234 Q C -0.415 175.479 176.000 -0.177 0.000 0.948 234 Q CA 0.362 56.049 55.803 -0.193 0.000 0.946 234 Q CB 0.069 28.633 28.738 -0.290 0.000 1.027 234 Q HN 0.359 nan 8.270 nan 0.000 0.513 235 V N 1.934 121.783 119.914 -0.107 0.000 2.376 235 V HA 0.076 4.182 4.120 -0.024 0.000 0.287 235 V C 1.161 177.310 176.094 0.092 0.000 1.015 235 V CA -0.038 62.261 62.300 -0.003 0.000 0.834 235 V CB 1.635 33.521 31.823 0.105 0.000 1.001 235 V HN 0.231 nan 8.190 nan 0.000 0.428 236 S N 3.113 118.857 115.700 0.073 0.000 2.423 236 S HA 0.002 4.457 4.470 -0.024 0.000 0.231 236 S C 1.125 175.787 174.600 0.102 0.000 1.014 236 S CA 0.627 58.873 58.200 0.075 0.000 0.965 236 S CB -0.002 63.229 63.200 0.052 0.000 0.785 236 S HN 0.917 nan 8.310 nan 0.000 0.495 237 G N 2.005 110.890 108.800 0.142 0.000 2.475 237 G HA2 0.577 4.522 3.960 -0.024 0.000 0.322 237 G HA3 0.577 4.522 3.960 -0.024 0.000 0.322 237 G C -0.694 174.311 174.900 0.174 0.000 1.044 237 G CA -0.803 44.382 45.100 0.142 0.000 1.047 237 G HN 0.693 nan 8.290 nan 0.000 0.436 238 K N -0.453 120.003 120.400 0.093 0.000 3.191 238 K HA 0.301 4.606 4.320 -0.024 0.000 0.325 238 K C -1.476 175.044 176.600 -0.134 0.000 1.105 238 K CA -0.908 55.404 56.287 0.041 0.000 0.843 238 K CB 0.301 32.806 32.500 0.009 0.000 1.452 238 K HN 0.271 nan 8.250 nan 0.000 0.393 239 S N 0.552 116.046 115.700 -0.343 0.000 2.513 239 S HA 0.372 4.827 4.470 -0.024 0.000 0.276 239 S C -0.820 173.597 174.600 -0.305 0.000 1.254 239 S CA -0.278 57.529 58.200 -0.656 0.000 1.053 239 S CB 0.754 63.509 63.200 -0.741 0.000 0.958 239 S HN 0.558 nan 8.310 nan 0.000 0.491 240 S N 3.412 118.969 115.700 -0.239 0.000 2.498 240 S HA 0.377 4.832 4.470 -0.024 0.000 0.317 240 S C 0.922 175.475 174.600 -0.077 0.000 1.090 240 S CA -0.570 57.565 58.200 -0.109 0.000 1.089 240 S CB 1.431 64.602 63.200 -0.048 0.000 0.997 240 S HN 0.765 nan 8.310 nan 0.000 0.470 241 S N 3.918 119.579 115.700 -0.064 0.000 2.371 241 S HA -0.047 4.408 4.470 -0.024 0.000 0.224 241 S C 2.033 176.621 174.600 -0.020 0.000 1.029 241 S CA 1.752 59.926 58.200 -0.043 0.000 0.978 241 S CB -0.521 62.656 63.200 -0.039 0.000 0.833 241 S HN 0.749 nan 8.310 nan 0.000 0.466 242 S N 0.446 116.135 115.700 -0.018 0.000 2.368 242 S HA -0.115 4.341 4.470 -0.024 0.000 0.226 242 S C 1.641 176.239 174.600 -0.004 0.000 1.044 242 S CA 1.932 60.126 58.200 -0.011 0.000 1.062 242 S CB -0.364 62.829 63.200 -0.012 0.000 0.931 242 S HN 0.472 nan 8.310 nan 0.000 0.440 243 V N -0.619 119.304 119.914 0.014 0.000 3.590 243 V HA 0.341 4.446 4.120 -0.024 0.000 0.265 243 V C 1.379 177.516 176.094 0.071 0.000 1.239 243 V CA 0.604 62.921 62.300 0.029 0.000 1.117 243 V CB -0.162 31.714 31.823 0.088 0.000 0.818 243 V HN 0.647 nan 8.190 nan 0.000 0.451 244 G N -0.354 108.497 108.800 0.085 0.000 2.167 244 G HA2 0.226 4.171 3.960 -0.024 0.000 0.194 244 G HA3 0.226 4.171 3.960 -0.024 0.000 0.194 244 G C 0.247 175.262 174.900 0.192 0.000 1.027 244 G CA -0.120 45.044 45.100 0.107 0.000 0.717 244 G HN 1.350 nan 8.290 nan 0.000 0.501 245 G N -1.856 106.998 108.800 0.091 0.000 2.316 245 G HA2 0.533 4.478 3.960 -0.024 0.000 0.296 245 G HA3 0.533 4.478 3.960 -0.024 0.000 0.296 245 G C -0.934 173.785 174.900 -0.301 0.000 1.399 245 G CA -0.709 44.368 45.100 -0.039 0.000 0.833 245 G HN 0.675 nan 8.290 nan 0.000 0.565 246 Y N 0.227 120.245 120.300 -0.471 0.000 2.465 246 Y HA 0.405 4.942 4.550 -0.021 0.000 0.331 246 Y C 1.275 176.771 175.900 -0.673 0.000 1.102 246 Y CA 0.339 58.023 58.100 -0.693 0.000 1.358 246 Y CB 1.175 38.807 38.460 -1.379 0.000 1.213 246 Y HN 0.551 nan 8.280 nan 0.000 0.525 247 V N 2.442 122.209 119.914 -0.245 0.000 3.019 247 V HA 0.868 4.974 4.120 -0.024 0.000 0.317 247 V C -0.878 175.240 176.094 0.040 0.000 1.094 247 V CA -1.295 60.956 62.300 -0.082 0.000 1.000 247 V CB 2.062 33.871 31.823 -0.023 0.000 1.060 247 V HN 0.615 nan 8.190 nan 0.000 0.443 248 F N -0.644 119.267 119.950 -0.065 0.000 2.693 248 F HA 0.941 5.456 4.527 -0.021 0.000 0.309 248 F C -3.365 172.481 175.800 0.076 0.000 1.129 248 F CA -2.690 55.328 58.000 0.030 0.000 0.948 248 F CB 1.071 40.142 39.000 0.118 0.000 1.315 248 F HN 0.367 nan 8.300 nan 0.000 0.447 249 P HA 0.179 nan 4.420 nan 0.000 0.271 249 P C 0.274 177.569 177.300 -0.008 0.000 1.220 249 P CA -0.210 62.901 63.100 0.018 0.000 0.768 249 P CB 0.910 32.677 31.700 0.112 0.000 0.848 250 c N 1.617 120.137 118.600 -0.133 0.000 2.409 250 c HA -0.121 4.434 4.570 -0.024 0.000 0.284 250 c C 2.439 176.596 174.090 0.112 0.000 1.354 250 c CA 1.833 58.124 56.329 -0.064 0.000 1.787 250 c CB -1.768 40.708 42.510 -0.057 0.000 1.900 250 c HN 0.650 nan 8.230 nan 0.000 0.520 251 S N 0.882 116.648 115.700 0.110 0.000 2.561 251 S HA 0.231 4.686 4.470 -0.024 0.000 0.225 251 S C 0.843 175.548 174.600 0.174 0.000 0.977 251 S CA 0.554 58.831 58.200 0.127 0.000 0.926 251 S CB -0.300 62.952 63.200 0.087 0.000 0.769 251 S HN 0.589 nan 8.310 nan 0.000 0.533 252 A N 1.910 124.885 122.820 0.259 0.000 2.445 252 A HA 0.470 4.776 4.320 -0.024 0.000 0.242 252 A C 0.439 178.146 177.584 0.206 0.000 1.075 252 A CA -0.181 51.998 52.037 0.237 0.000 0.777 252 A CB -0.108 19.089 19.000 0.328 0.000 1.013 252 A HN 0.340 nan 8.150 nan 0.000 0.493 253 T N 3.559 118.189 114.554 0.127 0.000 2.723 253 T HA 0.406 4.742 4.350 -0.024 0.000 0.297 253 T C 0.169 174.893 174.700 0.041 0.000 0.925 253 T CA 0.081 62.236 62.100 0.092 0.000 1.030 253 T CB -0.217 68.689 68.868 0.063 0.000 0.905 253 T HN 0.408 nan 8.240 nan 0.000 0.502 254 L N 5.673 126.914 121.223 0.031 0.000 2.395 254 L HA 0.360 4.686 4.340 -0.024 0.000 0.269 254 L C -1.726 175.112 176.870 -0.053 0.000 1.133 254 L CA -2.123 52.680 54.840 -0.062 0.000 0.812 254 L CB 0.230 42.240 42.059 -0.082 0.000 1.125 254 L HN 0.363 nan 8.230 nan 0.000 0.452 255 P HA 0.117 nan 4.420 nan 0.000 0.274 255 P C -0.640 176.706 177.300 0.077 0.000 1.246 255 P CA -0.624 62.438 63.100 -0.064 0.000 0.795 255 P CB 0.601 32.181 31.700 -0.199 0.000 1.006 256 S N 0.287 116.019 115.700 0.054 0.000 2.589 256 S HA 0.372 4.827 4.470 -0.024 0.000 0.265 256 S C -0.537 174.196 174.600 0.221 0.000 1.342 256 S CA -0.287 57.961 58.200 0.079 0.000 1.005 256 S CB -0.073 63.122 63.200 -0.007 0.000 0.909 256 S HN 0.387 nan 8.310 nan 0.000 0.555 257 F N 0.465 120.420 119.950 0.009 0.000 2.518 257 F HA 0.497 5.011 4.527 -0.023 0.000 0.323 257 F C -0.456 175.381 175.800 0.061 0.000 1.129 257 F CA -0.304 57.715 58.000 0.032 0.000 0.920 257 F CB 1.911 40.825 39.000 -0.144 0.000 1.160 257 F HN 0.667 nan 8.300 nan 0.000 0.440 258 T N 7.232 121.530 114.554 -0.427 0.000 2.794 258 T HA 0.513 4.848 4.350 -0.024 0.000 0.280 258 T C -0.938 173.626 174.700 -0.227 0.000 0.987 258 T CA -0.242 61.707 62.100 -0.251 0.000 0.993 258 T CB 0.647 69.425 68.868 -0.150 0.000 0.939 258 T HN 0.414 nan 8.240 nan 0.000 0.449 259 F N 0.211 120.172 119.950 0.019 0.000 2.522 259 F HA 0.874 5.389 4.527 -0.019 0.000 0.324 259 F C 0.239 176.163 175.800 0.205 0.000 1.077 259 F CA -1.399 56.714 58.000 0.189 0.000 0.944 259 F CB 0.925 40.175 39.000 0.415 0.000 1.175 259 F HN 0.614 nan 8.300 nan 0.000 0.468 260 G N 1.165 110.267 108.800 0.504 0.000 2.389 260 G HA2 0.566 4.511 3.960 -0.024 0.000 0.317 260 G HA3 0.566 4.511 3.960 -0.024 0.000 0.317 260 G C -1.739 173.310 174.900 0.249 0.000 1.137 260 G CA -0.939 44.342 45.100 0.302 0.000 0.870 260 G HN 0.728 nan 8.290 nan 0.000 0.496 261 V N 2.422 122.359 119.914 0.037 0.000 2.419 261 V HA 0.628 4.733 4.120 -0.024 0.000 0.287 261 V C 1.118 177.216 176.094 0.007 0.000 1.017 261 V CA 0.312 62.626 62.300 0.024 0.000 0.844 261 V CB 0.248 31.935 31.823 -0.227 0.000 1.011 261 V HN 1.569 nan 8.190 nan 0.000 0.429 262 G N 5.012 113.863 108.800 0.086 0.000 2.672 262 G HA2 -0.360 3.586 3.960 -0.024 0.000 0.324 262 G HA3 -0.360 3.586 3.960 -0.024 0.000 0.324 262 G C 1.162 176.053 174.900 -0.015 0.000 1.286 262 G CA 1.007 46.137 45.100 0.049 0.000 1.004 262 G HN 1.581 nan 8.290 nan 0.000 0.548 263 S N 0.585 116.256 115.700 -0.048 0.000 2.631 263 S HA 0.639 5.094 4.470 -0.024 0.000 0.217 263 S C 0.921 175.421 174.600 -0.168 0.000 0.958 263 S CA 1.076 59.208 58.200 -0.114 0.000 0.920 263 S CB -0.075 63.074 63.200 -0.084 0.000 0.776 263 S HN 1.961 nan 8.310 nan 0.000 0.517 264 A N 1.669 124.397 122.820 -0.153 0.000 2.269 264 A HA 0.848 5.153 4.320 -0.024 0.000 0.327 264 A C -0.025 177.411 177.584 -0.247 0.000 1.112 264 A CA -0.977 50.948 52.037 -0.187 0.000 0.865 264 A CB 0.870 19.779 19.000 -0.153 0.000 1.227 264 A HN 0.385 nan 8.150 nan 0.000 0.498 265 R N 0.418 120.758 120.500 -0.268 0.000 2.628 265 R HA 0.482 4.808 4.340 -0.024 0.000 0.288 265 R C -1.581 174.500 176.300 -0.365 0.000 0.980 265 R CA -0.641 55.270 56.100 -0.314 0.000 0.891 265 R CB 1.514 31.644 30.300 -0.284 0.000 1.188 265 R HN 0.533 nan 8.270 nan 0.000 0.450 266 I N 3.093 123.313 120.570 -0.584 0.000 2.354 266 I HA 0.301 4.457 4.170 -0.024 0.000 0.292 266 I C 0.143 175.956 176.117 -0.508 0.000 0.989 266 I CA -1.068 59.847 61.300 -0.642 0.000 1.188 266 I CB 1.677 39.042 38.000 -1.059 0.000 1.342 266 I HN 0.183 nan 8.210 nan 0.000 0.457 267 V N 7.199 126.947 119.914 -0.276 0.000 2.370 267 V HA 0.377 4.483 4.120 -0.024 0.000 0.279 267 V C 0.465 176.480 176.094 -0.132 0.000 1.029 267 V CA -0.684 61.514 62.300 -0.170 0.000 0.870 267 V CB 1.468 33.203 31.823 -0.148 0.000 0.984 267 V HN 0.424 nan 8.190 nan 0.000 0.451 268 I N 7.511 128.062 120.570 -0.032 0.000 2.494 268 I HA 0.204 4.359 4.170 -0.024 0.000 0.289 268 I C -2.192 173.797 176.117 -0.213 0.000 1.106 268 I CA -1.414 59.839 61.300 -0.078 0.000 1.369 268 I CB 0.204 38.274 38.000 0.116 0.000 1.410 268 I HN 0.379 nan 8.210 nan 0.000 0.523 269 P HA 0.071 nan 4.420 nan 0.000 0.272 269 P C 1.052 178.228 177.300 -0.205 0.000 1.223 269 P CA -0.134 62.739 63.100 -0.378 0.000 0.784 269 P CB 0.915 32.240 31.700 -0.625 0.000 0.923 270 G N 1.315 110.077 108.800 -0.063 0.000 2.448 270 G HA2 -0.212 3.733 3.960 -0.024 0.000 0.219 270 G HA3 -0.212 3.733 3.960 -0.024 0.000 0.219 270 G C 0.960 175.912 174.900 0.085 0.000 1.127 270 G CA 0.442 45.556 45.100 0.022 0.000 0.766 270 G HN 0.411 nan 8.290 nan 0.000 0.552 271 D N -0.219 120.241 120.400 0.100 0.000 2.264 271 D HA -0.067 4.559 4.640 -0.024 0.000 0.208 271 D C 1.823 178.303 176.300 0.300 0.000 0.966 271 D CA 0.501 54.638 54.000 0.230 0.000 0.864 271 D CB -0.098 40.838 40.800 0.227 0.000 0.933 271 D HN 0.337 nan 8.370 nan 0.000 0.499 272 Y N 0.611 120.833 120.300 -0.130 0.000 2.333 272 Y HA -0.021 4.519 4.550 -0.015 0.000 0.290 272 Y C 2.297 178.279 175.900 0.136 0.000 1.144 272 Y CA 0.080 58.129 58.100 -0.084 0.000 1.228 272 Y CB -0.530 37.841 38.460 -0.149 0.000 0.985 272 Y HN 0.035 nan 8.280 nan 0.000 0.542 273 I N -0.774 119.955 120.570 0.265 0.000 3.226 273 I HA -0.063 4.092 4.170 -0.024 0.000 0.277 273 I C 0.425 176.751 176.117 0.349 0.000 1.243 273 I CA 0.285 61.695 61.300 0.183 0.000 1.459 273 I CB -0.004 37.945 38.000 -0.084 0.000 1.093 273 I HN -0.079 nan 8.210 nan 0.000 0.453 274 D N 0.909 121.560 120.400 0.419 0.000 2.359 274 D HA -0.067 4.559 4.640 -0.024 0.000 0.250 274 D C 0.728 177.380 176.300 0.586 0.000 1.264 274 D CA 0.136 54.517 54.000 0.635 0.000 0.911 274 D CB 0.507 41.666 40.800 0.598 0.000 1.056 274 D HN 0.025 nan 8.370 nan 0.000 0.499 275 F N 3.514 123.729 119.950 0.441 0.000 2.094 275 F HA 0.248 4.759 4.527 -0.026 0.000 0.291 275 F C 1.463 177.446 175.800 0.305 0.000 1.109 275 F CA 1.623 59.840 58.000 0.362 0.000 1.221 275 F CB -0.140 39.093 39.000 0.388 0.000 1.014 275 F HN 0.502 nan 8.300 nan 0.000 0.473 276 G N -1.558 107.405 108.800 0.272 0.000 2.323 276 G HA2 0.290 4.235 3.960 -0.024 0.000 0.291 276 G HA3 0.290 4.235 3.960 -0.024 0.000 0.291 276 G C -3.094 171.862 174.900 0.093 0.000 1.278 276 G CA -0.828 44.329 45.100 0.094 0.000 0.860 276 G HN -0.126 nan 8.290 nan 0.000 0.504 277 P HA 0.317 nan 4.420 nan 0.000 0.277 277 P C 1.312 178.619 177.300 0.012 0.000 1.240 277 P CA -0.484 62.610 63.100 -0.009 0.000 0.798 277 P CB 0.885 32.568 31.700 -0.029 0.000 0.979 278 I N -1.711 118.862 120.570 0.004 0.000 2.617 278 I HA 0.054 4.209 4.170 -0.024 0.000 0.256 278 I C 0.714 176.817 176.117 -0.023 0.000 1.167 278 I CA 0.985 62.289 61.300 0.005 0.000 1.469 278 I CB -0.104 37.905 38.000 0.015 0.000 1.098 278 I HN 0.128 nan 8.210 nan 0.000 0.436 279 S N -0.056 115.630 115.700 -0.023 0.000 2.569 279 S HA 0.419 4.874 4.470 -0.024 0.000 0.280 279 S C -0.178 174.406 174.600 -0.028 0.000 1.111 279 S CA -0.460 57.724 58.200 -0.027 0.000 0.887 279 S CB 1.822 65.006 63.200 -0.025 0.000 1.095 279 S HN 0.243 nan 8.310 nan 0.000 0.476 280 T N 2.194 116.730 114.554 -0.030 0.000 2.934 280 T HA 0.432 4.768 4.350 -0.024 0.000 0.306 280 T C 1.191 175.874 174.700 -0.027 0.000 1.042 280 T CA 1.432 63.513 62.100 -0.032 0.000 1.145 280 T CB 0.280 69.129 68.868 -0.033 0.000 0.982 280 T HN 1.462 nan 8.240 nan 0.000 0.544 281 G N 2.609 111.393 108.800 -0.027 0.000 2.130 281 G HA2 -0.233 3.712 3.960 -0.024 0.000 0.216 281 G HA3 -0.233 3.712 3.960 -0.024 0.000 0.216 281 G C 0.214 175.101 174.900 -0.022 0.000 0.999 281 G CA -0.162 44.925 45.100 -0.022 0.000 0.686 281 G HN 1.117 nan 8.290 nan 0.000 0.515 282 S N -1.631 114.020 115.700 -0.081 0.000 4.194 282 S HA -0.181 4.274 4.470 -0.024 0.000 0.849 282 S C 0.734 175.224 174.600 -0.184 0.000 1.237 282 S CA 0.736 58.855 58.200 -0.136 0.000 1.031 282 S CB -0.452 62.704 63.200 -0.074 0.000 1.755 282 S HN 1.332 nan 8.310 nan 0.000 0.305 283 c N 4.117 122.484 118.600 -0.388 0.000 2.454 283 c HA 0.639 5.195 4.570 -0.024 0.000 0.336 283 c C 0.375 174.305 174.090 -0.267 0.000 1.189 283 c CA -0.698 55.382 56.329 -0.415 0.000 1.877 283 c CB 0.666 42.681 42.510 -0.824 0.000 2.348 283 c HN 0.795 nan 8.230 nan 0.000 0.508 284 F N 2.203 122.127 119.950 -0.043 0.000 2.472 284 F HA 0.474 4.987 4.527 -0.023 0.000 0.364 284 F C 0.948 177.004 175.800 0.426 0.000 1.090 284 F CA 0.333 58.430 58.000 0.162 0.000 1.188 284 F CB 0.385 39.483 39.000 0.163 0.000 1.105 284 F HN 0.702 nan 8.300 nan 0.000 0.536 285 G N 3.240 111.915 108.800 -0.209 0.000 2.503 285 G HA2 0.372 4.317 3.960 -0.024 0.000 0.257 285 G HA3 0.372 4.317 3.960 -0.024 0.000 0.257 285 G C 0.846 175.784 174.900 0.064 0.000 1.214 285 G CA -0.261 44.982 45.100 0.239 0.000 0.839 285 G HN 0.971 nan 8.290 nan 0.000 0.559 286 G N -0.152 108.784 108.800 0.228 0.000 2.880 286 G HA2 0.193 4.138 3.960 -0.024 0.000 0.209 286 G HA3 0.193 4.138 3.960 -0.024 0.000 0.209 286 G C 0.526 175.296 174.900 -0.217 0.000 1.157 286 G CA -0.050 45.050 45.100 0.001 0.000 0.779 286 G HN 0.499 nan 8.290 nan 0.000 0.539 287 I N 0.842 121.312 120.570 -0.166 0.000 2.389 287 I HA 0.403 4.559 4.170 -0.024 0.000 0.288 287 I C -0.804 175.244 176.117 -0.114 0.000 0.999 287 I CA -0.623 60.452 61.300 -0.376 0.000 1.129 287 I CB 1.888 39.430 38.000 -0.765 0.000 1.288 287 I HN -0.037 nan 8.210 nan 0.000 0.444 288 Q N 3.083 122.723 119.800 -0.267 0.000 2.553 288 Q HA 0.437 4.762 4.340 -0.024 0.000 0.293 288 Q C -0.632 175.392 176.000 0.040 0.000 1.038 288 Q CA -0.632 55.139 55.803 -0.053 0.000 0.777 288 Q CB 2.389 31.047 28.738 -0.134 0.000 1.487 288 Q HN 0.637 nan 8.270 nan 0.000 0.426 295 A N 2.100 124.930 122.820 0.016 0.000 1.908 295 A HA 0.299 4.604 4.320 -0.024 0.000 0.218 295 A C 2.165 179.745 177.584 -0.007 0.000 1.181 295 A CA 1.967 54.006 52.037 0.004 0.000 0.627 295 A CB -1.497 17.515 19.000 0.019 0.000 0.818 295 A HN 1.074 nan 8.150 nan 0.000 0.445 296 G N -1.060 107.736 108.800 -0.006 0.000 2.534 296 G HA2 0.030 3.976 3.960 -0.024 0.000 0.217 296 G HA3 0.030 3.976 3.960 -0.024 0.000 0.217 296 G C 1.335 176.209 174.900 -0.044 0.000 1.128 296 G CA 0.968 46.057 45.100 -0.017 0.000 0.784 296 G HN 0.484 nan 8.290 nan 0.000 0.542 297 I N -0.691 119.834 120.570 -0.074 0.000 3.708 297 I HA 0.220 4.376 4.170 -0.024 0.000 0.302 297 I C 2.052 178.131 176.117 -0.063 0.000 1.255 297 I CA 0.728 61.966 61.300 -0.104 0.000 1.362 297 I CB 0.567 38.440 38.000 -0.211 0.000 1.100 297 I HN 0.265 nan 8.210 nan 0.000 0.434 298 G N 2.196 110.966 108.800 -0.049 0.000 2.179 298 G HA2 -0.290 3.656 3.960 -0.024 0.000 0.260 298 G HA3 -0.290 3.656 3.960 -0.024 0.000 0.260 298 G C 0.079 174.963 174.900 -0.027 0.000 0.977 298 G CA 0.490 45.575 45.100 -0.025 0.000 0.641 298 G HN 0.388 nan 8.290 nan 0.000 0.533 299 I N -0.789 119.745 120.570 -0.059 0.000 2.918 299 I HA 0.575 4.730 4.170 -0.024 0.000 0.301 299 I C -0.880 175.181 176.117 -0.093 0.000 1.312 299 I CA -1.242 60.021 61.300 -0.061 0.000 1.007 299 I CB 1.511 39.473 38.000 -0.064 0.000 1.281 299 I HN 0.073 nan 8.210 nan 0.000 0.440 300 N N 5.869 124.512 118.700 -0.097 0.000 2.524 300 N HA 0.644 5.370 4.740 -0.024 0.000 0.283 300 N C -1.302 174.123 175.510 -0.141 0.000 1.142 300 N CA -0.300 52.658 53.050 -0.153 0.000 0.984 300 N CB 1.273 39.629 38.487 -0.217 0.000 1.155 300 N HN 0.370 nan 8.380 nan 0.000 0.467 301 I N 2.146 122.614 120.570 -0.171 0.000 2.468 301 I HA 0.219 4.375 4.170 -0.024 0.000 0.285 301 I C -1.013 175.022 176.117 -0.136 0.000 1.039 301 I CA -0.530 60.754 61.300 -0.027 0.000 1.074 301 I CB 1.165 39.199 38.000 0.056 0.000 1.228 301 I HN 0.409 nan 8.210 nan 0.000 0.436 302 F N 5.057 125.055 119.950 0.081 0.000 2.566 302 F HA 0.352 4.863 4.527 -0.027 0.000 0.349 302 F C 1.330 177.208 175.800 0.131 0.000 1.245 302 F CA -0.130 57.910 58.000 0.066 0.000 1.169 302 F CB 0.290 39.383 39.000 0.155 0.000 1.470 302 F HN 0.478 nan 8.300 nan 0.000 0.634 303 G N 1.154 110.073 108.800 0.198 0.000 2.494 303 G HA2 0.028 3.974 3.960 -0.024 0.000 0.270 303 G HA3 0.028 3.974 3.960 -0.024 0.000 0.270 303 G C 0.600 175.615 174.900 0.192 0.000 1.423 303 G CA -0.381 44.837 45.100 0.197 0.000 1.055 303 G HN 0.353 nan 8.290 nan 0.000 0.536 304 D N -1.149 119.366 120.400 0.191 0.000 2.183 304 D HA -0.085 4.541 4.640 -0.024 0.000 0.203 304 D C 2.781 179.210 176.300 0.215 0.000 0.969 304 D CA 0.418 54.539 54.000 0.201 0.000 0.842 304 D CB -0.280 40.713 40.800 0.323 0.000 0.957 304 D HN 0.063 nan 8.370 nan 0.000 0.484 305 V N 1.656 121.689 119.914 0.199 0.000 2.257 305 V HA -0.368 3.737 4.120 -0.024 0.000 0.257 305 V C 2.456 178.702 176.094 0.252 0.000 1.077 305 V CA 2.420 64.842 62.300 0.204 0.000 1.063 305 V CB -0.848 31.030 31.823 0.092 0.000 0.664 305 V HN 0.273 nan 8.190 nan 0.000 0.450 306 A N -1.034 121.921 122.820 0.226 0.000 1.911 306 A HA 0.092 4.397 4.320 -0.024 0.000 0.212 306 A C 2.112 179.932 177.584 0.393 0.000 1.189 306 A CA 1.080 53.323 52.037 0.344 0.000 0.639 306 A CB -0.331 18.836 19.000 0.278 0.000 0.839 306 A HN 0.495 nan 8.150 nan 0.000 0.449 307 L N 0.254 121.654 121.223 0.295 0.000 2.141 307 L HA -0.173 4.153 4.340 -0.024 0.000 0.209 307 L C 2.426 179.390 176.870 0.155 0.000 1.094 307 L CA 1.780 56.755 54.840 0.225 0.000 0.763 307 L CB -0.485 41.651 42.059 0.129 0.000 0.908 307 L HN 0.570 nan 8.230 nan 0.000 0.437 308 K N 0.742 121.239 120.400 0.162 0.000 2.504 308 K HA 0.030 4.336 4.320 -0.024 0.000 0.195 308 K C 1.763 178.534 176.600 0.286 0.000 1.036 308 K CA 0.919 57.286 56.287 0.132 0.000 0.984 308 K CB -0.110 32.451 32.500 0.102 0.000 0.788 308 K HN 0.156 nan 8.250 nan 0.000 0.488 309 A N 0.956 124.000 122.820 0.374 0.000 2.209 309 A HA 0.298 4.603 4.320 -0.024 0.000 0.212 309 A C 0.935 178.634 177.584 0.192 0.000 1.158 309 A CA 0.644 52.861 52.037 0.299 0.000 0.742 309 A CB -0.212 18.898 19.000 0.184 0.000 0.790 309 A HN 0.524 nan 8.150 nan 0.000 0.472 310 A N -1.613 121.319 122.820 0.187 0.000 2.532 310 A HA 0.665 4.970 4.320 -0.024 0.000 0.290 310 A C -1.027 176.610 177.584 0.089 0.000 1.143 310 A CA -0.619 51.504 52.037 0.143 0.000 0.728 310 A CB 0.552 19.686 19.000 0.224 0.000 1.317 310 A HN 0.531 nan 8.150 nan 0.000 0.414 311 F N 1.362 121.247 119.950 -0.108 0.000 2.410 311 F HA 0.595 5.106 4.527 -0.026 0.000 0.349 311 F C -0.633 174.927 175.800 -0.401 0.000 1.117 311 F CA -0.379 57.495 58.000 -0.211 0.000 1.104 311 F CB 1.227 40.117 39.000 -0.184 0.000 1.122 311 F HN 0.269 nan 8.300 nan 0.000 0.483 312 V N 6.949 126.257 119.914 -1.009 0.000 2.487 312 V HA 0.393 4.498 4.120 -0.024 0.000 0.298 312 V C -0.704 174.661 176.094 -1.215 0.000 1.028 312 V CA -0.949 60.667 62.300 -1.140 0.000 0.860 312 V CB 1.456 32.662 31.823 -1.028 0.000 0.991 312 V HN 0.560 nan 8.190 nan 0.000 0.427 313 V N 5.065 124.285 119.914 -1.156 0.000 2.350 313 V HA 0.414 4.520 4.120 -0.024 0.000 0.276 313 V C -0.462 175.050 176.094 -0.970 0.000 1.028 313 V CA -0.359 61.427 62.300 -0.856 0.000 0.860 313 V CB 0.792 32.321 31.823 -0.490 0.000 0.990 313 V HN 0.674 nan 8.190 nan 0.000 0.453 314 F N 3.593 122.877 119.950 -1.110 0.000 2.423 314 F HA 0.312 4.825 4.527 -0.024 0.000 0.356 314 F C 0.795 176.248 175.800 -0.578 0.000 1.170 314 F CA -0.504 56.710 58.000 -1.310 0.000 1.163 314 F CB 0.105 37.588 39.000 -2.528 0.000 1.318 314 F HN 0.502 nan 8.300 nan 0.000 0.569 315 N N 2.079 120.800 118.700 0.036 0.000 2.439 315 N HA 0.237 4.962 4.740 -0.024 0.000 0.243 315 N C 0.756 176.586 175.510 0.533 0.000 1.088 315 N CA -0.131 53.074 53.050 0.258 0.000 0.940 315 N CB 1.025 39.606 38.487 0.157 0.000 1.180 315 N HN 0.626 nan 8.380 nan 0.000 0.505 316 G N 2.062 111.259 108.800 0.662 0.000 3.523 316 G HA2 0.361 4.306 3.960 -0.024 0.000 0.270 316 G HA3 0.361 4.306 3.960 -0.024 0.000 0.270 316 G C 0.575 175.695 174.900 0.368 0.000 1.134 316 G CA 0.052 45.600 45.100 0.746 0.000 0.825 316 G HN 0.794 nan 8.290 nan 0.000 0.534 317 A N -0.032 122.950 122.820 0.270 0.000 2.532 317 A HA 0.304 4.609 4.320 -0.024 0.000 0.248 317 A C 1.469 179.130 177.584 0.129 0.000 1.118 317 A CA 0.661 52.788 52.037 0.151 0.000 0.805 317 A CB -0.025 19.036 19.000 0.103 0.000 1.068 317 A HN 0.206 nan 8.150 nan 0.000 0.518 318 T N 2.298 116.896 114.554 0.074 0.000 3.920 318 T HA 0.312 4.647 4.350 -0.024 0.000 0.254 318 T C -2.157 172.568 174.700 0.041 0.000 1.059 318 T CA 0.434 62.564 62.100 0.050 0.000 0.960 318 T CB -1.349 67.534 68.868 0.025 0.000 1.120 318 T HN 0.601 nan 8.240 nan 0.000 0.629 319 P HA 0.481 nan 4.420 nan 0.000 0.370 319 P C -1.120 176.331 177.300 0.253 0.000 1.444 319 P CA -0.599 62.660 63.100 0.265 0.000 1.423 319 P CB 2.182 34.056 31.700 0.289 0.000 2.624 320 T N -1.176 113.560 114.554 0.302 0.000 2.907 320 T HA 0.750 5.086 4.350 -0.024 0.000 0.290 320 T C -0.939 173.933 174.700 0.287 0.000 1.066 320 T CA -0.866 61.396 62.100 0.270 0.000 1.012 320 T CB 1.260 70.239 68.868 0.184 0.000 1.184 320 T HN 0.234 nan 8.240 nan 0.000 0.522 321 L N 1.111 122.422 121.223 0.145 0.000 2.322 321 L HA 0.778 5.103 4.340 -0.024 0.000 0.281 321 L C 0.247 176.949 176.870 -0.280 0.000 1.014 321 L CA -0.185 54.507 54.840 -0.248 0.000 0.815 321 L CB 1.302 43.134 42.059 -0.378 0.000 1.247 321 L HN 1.102 nan 8.230 nan 0.000 0.421 322 G N 3.528 111.945 108.800 -0.639 0.000 2.372 322 G HA2 0.583 4.528 3.960 -0.024 0.000 0.323 322 G HA3 0.583 4.528 3.960 -0.024 0.000 0.323 322 G C -1.465 172.900 174.900 -0.893 0.000 1.152 322 G CA -0.226 44.328 45.100 -0.910 0.000 0.906 322 G HN 0.304 nan 8.290 nan 0.000 0.460 323 F N 1.011 120.592 119.950 -0.616 0.000 2.495 323 F HA 0.748 5.261 4.527 -0.024 0.000 0.327 323 F C 0.466 176.040 175.800 -0.378 0.000 1.103 323 F CA -0.985 56.743 58.000 -0.454 0.000 0.949 323 F CB 2.538 41.321 39.000 -0.362 0.000 1.142 323 F HN 0.658 nan 8.300 nan 0.000 0.457 324 A N 1.390 124.139 122.820 -0.118 0.000 2.454 324 A HA 0.758 5.063 4.320 -0.024 0.000 0.302 324 A C -0.511 177.080 177.584 0.012 0.000 1.079 324 A CA -0.730 51.247 52.037 -0.099 0.000 0.731 324 A CB 1.096 19.927 19.000 -0.280 0.000 1.299 324 A HN 0.623 nan 8.150 nan 0.000 0.413 325 S N 0.538 116.240 115.700 0.003 0.000 2.584 325 S HA 0.417 4.872 4.470 -0.024 0.000 0.270 325 S C 0.290 174.936 174.600 0.076 0.000 1.346 325 S CA 0.016 58.225 58.200 0.014 0.000 1.018 325 S CB 0.376 63.563 63.200 -0.021 0.000 0.899 325 S HN 0.765 nan 8.310 nan 0.000 0.542 326 K N 0.000 120.440 120.400 0.067 0.000 2.780 326 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 326 K CA 0.000 56.333 56.287 0.076 0.000 0.838 326 K CB 0.000 32.573 32.500 0.122 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543