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 1e5o_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 0.000 174.673 174.600 0.121 0.000 1.055 -2 S CA 0.000 58.238 58.200 0.063 0.000 1.107 -2 S CB 0.000 63.227 63.200 0.044 0.000 0.593 -1 T N -1.134 113.500 114.554 0.134 0.000 2.838 -1 T HA 0.966 5.301 4.350 -0.025 0.000 0.292 -1 T C 0.061 174.925 174.700 0.274 0.000 1.113 -1 T CA -0.485 61.765 62.100 0.249 0.000 1.008 -1 T CB 1.186 70.162 68.868 0.180 0.000 1.259 -1 T HN 2.091 nan 8.240 nan 0.000 0.520 0 G N -0.081 108.987 108.800 0.446 0.000 2.755 0 G HA2 0.592 4.537 3.960 -0.025 0.000 0.297 0 G HA3 0.592 4.537 3.960 -0.025 0.000 0.297 0 G C -1.102 174.137 174.900 0.565 0.000 1.441 0 G CA -0.333 45.019 45.100 0.419 0.000 0.964 0 G HN 1.538 nan 8.290 nan 0.000 0.540 1 S N -0.360 115.595 115.700 0.425 0.000 2.649 1 S HA 0.861 5.316 4.470 -0.025 0.000 0.274 1 S C -0.506 174.258 174.600 0.272 0.000 1.176 1 S CA -0.019 58.417 58.200 0.392 0.000 0.988 1 S CB 1.538 64.982 63.200 0.406 0.000 1.071 1 S HN 2.184 nan 8.310 nan 0.000 0.478 2 A N 2.469 125.445 122.820 0.260 0.000 2.401 2 A HA 0.857 5.162 4.320 -0.025 0.000 0.310 2 A C -0.036 177.609 177.584 0.102 0.000 1.075 2 A CA -0.826 51.306 52.037 0.157 0.000 0.746 2 A CB 1.529 20.609 19.000 0.133 0.000 1.277 2 A HN 0.794 nan 8.150 nan 0.000 0.425 3 T N 1.631 116.216 114.554 0.052 0.000 2.832 3 T HA 0.476 4.811 4.350 -0.025 0.000 0.296 3 T C 0.166 174.863 174.700 -0.005 0.000 0.968 3 T CA 0.392 62.505 62.100 0.022 0.000 1.107 3 T CB 0.807 69.689 68.868 0.023 0.000 0.916 3 T HN 0.669 nan 8.240 nan 0.000 0.517 4 T N 2.921 117.467 114.554 -0.013 0.000 2.823 4 T HA 0.576 4.912 4.350 -0.025 0.000 0.279 4 T C -0.517 174.232 174.700 0.082 0.000 0.998 4 T CA -0.459 61.645 62.100 0.008 0.000 0.994 4 T CB 0.732 69.602 68.868 0.002 0.000 0.960 4 T HN 0.586 nan 8.240 nan 0.000 0.448 5 T N 6.710 121.333 114.554 0.115 0.000 2.893 5 T HA 0.574 4.909 4.350 -0.025 0.000 0.291 5 T C -2.725 172.029 174.700 0.090 0.000 1.028 5 T CA -1.304 60.864 62.100 0.113 0.000 0.995 5 T CB 1.816 70.700 68.868 0.027 0.000 1.051 5 T HN 0.350 nan 8.240 nan 0.000 0.470 6 P HA 0.247 nan 4.420 nan 0.000 0.271 6 P C 1.017 178.202 177.300 -0.192 0.000 1.218 6 P CA -0.449 62.452 63.100 -0.331 0.000 0.780 6 P CB 0.373 31.886 31.700 -0.313 0.000 0.901 7 I N -0.547 119.902 120.570 -0.201 0.000 2.876 7 I HA 0.063 4.218 4.170 -0.025 0.000 0.264 7 I C -0.062 175.991 176.117 -0.107 0.000 1.204 7 I CA 0.774 62.006 61.300 -0.114 0.000 1.485 7 I CB -0.325 37.629 38.000 -0.077 0.000 1.103 7 I HN 0.195 nan 8.210 nan 0.000 0.446 8 D N -0.355 119.962 120.400 -0.138 0.000 2.677 8 D HA 0.139 4.764 4.640 -0.025 0.000 0.298 8 D C 0.455 176.648 176.300 -0.179 0.000 1.250 8 D CA -0.059 53.866 54.000 -0.126 0.000 0.888 8 D CB 0.764 41.513 40.800 -0.086 0.000 1.397 8 D HN -0.046 nan 8.370 nan 0.000 0.461 9 S N -1.036 114.545 115.700 -0.197 0.000 2.603 9 S HA 0.028 4.484 4.470 -0.025 0.000 0.229 9 S C 1.208 175.564 174.600 -0.406 0.000 0.972 9 S CA 0.165 58.166 58.200 -0.330 0.000 0.935 9 S CB -0.548 62.481 63.200 -0.285 0.000 0.769 9 S HN 0.492 nan 8.310 nan 0.000 0.536 10 L N 0.505 121.603 121.223 -0.210 0.000 2.693 10 L HA 0.249 4.574 4.340 -0.025 0.000 0.235 10 L C -0.431 176.404 176.870 -0.057 0.000 1.127 10 L CA -0.098 54.664 54.840 -0.131 0.000 0.914 10 L CB -0.139 41.927 42.059 0.011 0.000 1.193 10 L HN 0.102 nan 8.230 nan 0.000 0.502 11 D N 0.522 120.860 120.400 -0.103 0.000 2.723 11 D HA -0.208 4.418 4.640 -0.025 0.000 0.236 11 D C 0.727 177.022 176.300 -0.009 0.000 1.138 11 D CA 0.703 54.609 54.000 -0.157 0.000 0.676 11 D CB -0.763 40.032 40.800 -0.007 0.000 1.069 11 D HN 0.279 nan 8.370 nan 0.000 0.430 12 D N -0.729 119.682 120.400 0.019 0.000 2.178 12 D HA 0.083 4.708 4.640 -0.025 0.000 0.202 12 D C 1.072 177.400 176.300 0.046 0.000 0.974 12 D CA 1.744 55.810 54.000 0.110 0.000 0.841 12 D CB 0.322 41.165 40.800 0.071 0.000 0.953 12 D HN 0.563 nan 8.370 nan 0.000 0.478 13 A N -1.024 121.736 122.820 -0.101 0.000 2.586 13 A HA 0.555 4.860 4.320 -0.025 0.000 0.290 13 A C -1.952 175.475 177.584 -0.263 0.000 1.086 13 A CA -0.725 51.285 52.037 -0.045 0.000 0.665 13 A CB 0.712 19.738 19.000 0.043 0.000 1.279 13 A HN -0.010 nan 8.150 nan 0.000 0.423 14 Y N -0.267 120.073 120.300 0.068 0.000 2.425 14 Y HA 0.659 5.194 4.550 -0.025 0.000 0.344 14 Y C 0.209 176.111 175.900 0.004 0.000 0.969 14 Y CA -0.590 57.532 58.100 0.037 0.000 1.052 14 Y CB 1.902 40.396 38.460 0.056 0.000 1.215 14 Y HN 0.720 nan 8.280 nan 0.000 0.451 15 I N -0.382 120.244 120.570 0.094 0.000 2.530 15 I HA 0.862 5.017 4.170 -0.025 0.000 0.297 15 I C -0.840 175.233 176.117 -0.074 0.000 1.011 15 I CA -0.718 60.580 61.300 -0.003 0.000 1.107 15 I CB 2.278 40.268 38.000 -0.017 0.000 1.285 15 I HN 0.449 nan 8.210 nan 0.000 0.436 16 T N 4.666 119.101 114.554 -0.197 0.000 2.879 16 T HA 0.441 4.776 4.350 -0.025 0.000 0.290 16 T C -2.778 171.819 174.700 -0.172 0.000 0.993 16 T CA -1.241 60.688 62.100 -0.286 0.000 0.975 16 T CB 1.731 70.099 68.868 -0.833 0.000 0.981 16 T HN 0.482 nan 8.240 nan 0.000 0.439 17 P HA 0.287 nan 4.420 nan 0.000 0.267 17 P C -0.936 176.339 177.300 -0.042 0.000 1.205 17 P CA -0.215 62.853 63.100 -0.053 0.000 0.765 17 P CB 0.618 32.300 31.700 -0.031 0.000 0.828 18 V N 4.446 124.334 119.914 -0.043 0.000 2.709 18 V HA 0.248 4.353 4.120 -0.025 0.000 0.308 18 V C -0.095 175.964 176.094 -0.059 0.000 1.062 18 V CA -0.665 61.598 62.300 -0.061 0.000 0.901 18 V CB 2.038 33.803 31.823 -0.097 0.000 1.003 18 V HN 0.359 nan 8.190 nan 0.000 0.425 19 Q N 3.804 123.573 119.800 -0.052 0.000 2.303 19 Q HA 0.682 5.007 4.340 -0.025 0.000 0.257 19 Q C -0.904 175.070 176.000 -0.043 0.000 0.941 19 Q CA 0.218 56.003 55.803 -0.029 0.000 0.931 19 Q CB 1.581 30.315 28.738 -0.007 0.000 1.215 19 Q HN 0.637 nan 8.270 nan 0.000 0.437 20 I N 1.881 122.430 120.570 -0.034 0.000 2.498 20 I HA 0.763 4.918 4.170 -0.025 0.000 0.290 20 I C 0.457 176.604 176.117 0.051 0.000 1.032 20 I CA -0.645 60.620 61.300 -0.058 0.000 1.073 20 I CB 1.831 39.702 38.000 -0.217 0.000 1.251 20 I HN 0.709 nan 8.210 nan 0.000 0.426 21 G N 4.324 113.162 108.800 0.062 0.000 2.660 21 G HA2 -0.101 3.844 3.960 -0.025 0.000 0.247 21 G HA3 -0.101 3.844 3.960 -0.025 0.000 0.247 21 G C -0.659 174.280 174.900 0.066 0.000 1.328 21 G CA -0.700 44.468 45.100 0.113 0.000 0.884 21 G HN 0.645 nan 8.290 nan 0.000 0.531 22 T N 2.483 117.071 114.554 0.058 0.000 3.143 22 T HA 0.636 4.971 4.350 -0.025 0.000 0.312 22 T C -2.550 172.165 174.700 0.025 0.000 0.986 22 T CA -0.438 61.683 62.100 0.036 0.000 1.024 22 T CB 2.727 71.613 68.868 0.030 0.000 1.030 22 T HN 0.679 nan 8.240 nan 0.000 0.448 23 P HA 0.329 nan 4.420 nan 0.000 0.271 23 P C -0.262 177.057 177.300 0.031 0.000 1.244 23 P CA -0.513 62.600 63.100 0.021 0.000 0.793 23 P CB 0.448 32.156 31.700 0.014 0.000 0.984 24 A N 1.777 124.614 122.820 0.029 0.000 2.546 24 A HA 0.043 4.348 4.320 -0.025 0.000 0.243 24 A C 0.233 177.840 177.584 0.038 0.000 1.063 24 A CA 0.264 52.320 52.037 0.033 0.000 0.757 24 A CB -0.650 18.363 19.000 0.022 0.000 0.991 24 A HN 0.494 nan 8.150 nan 0.000 0.503 25 Q N 1.698 121.532 119.800 0.057 0.000 2.357 25 Q HA 0.334 4.660 4.340 -0.025 0.000 0.266 25 Q C -0.855 175.171 176.000 0.043 0.000 1.021 25 Q CA -0.289 55.554 55.803 0.068 0.000 0.784 25 Q CB 1.780 30.602 28.738 0.140 0.000 1.243 25 Q HN 0.720 nan 8.270 nan 0.000 0.465 26 T N 3.546 118.114 114.554 0.023 0.000 2.749 26 T HA 0.439 4.774 4.350 -0.025 0.000 0.295 26 T C -0.524 174.176 174.700 -0.000 0.000 0.936 26 T CA -0.239 61.863 62.100 0.003 0.000 1.060 26 T CB 0.241 69.109 68.868 -0.001 0.000 0.904 26 T HN 0.231 nan 8.240 nan 0.000 0.500 27 L N 3.897 125.109 121.223 -0.018 0.000 2.370 27 L HA 0.416 4.742 4.340 -0.025 0.000 0.266 27 L C 0.079 176.925 176.870 -0.041 0.000 1.002 27 L CA -0.528 54.298 54.840 -0.023 0.000 0.818 27 L CB 1.901 43.945 42.059 -0.024 0.000 1.325 27 L HN 0.573 nan 8.230 nan 0.000 0.418 28 N N 3.242 121.917 118.700 -0.041 0.000 2.437 28 N HA 0.519 5.245 4.740 -0.025 0.000 0.243 28 N C -1.195 174.283 175.510 -0.053 0.000 1.041 28 N CA -0.397 52.624 53.050 -0.048 0.000 0.940 28 N CB 0.704 39.166 38.487 -0.042 0.000 1.133 28 N HN 0.320 nan 8.380 nan 0.000 0.506 29 L N 0.858 122.054 121.223 -0.045 0.000 2.334 29 L HA 0.396 4.722 4.340 -0.025 0.000 0.272 29 L C -0.014 176.874 176.870 0.029 0.000 1.020 29 L CA -0.946 53.874 54.840 -0.033 0.000 0.812 29 L CB 1.314 43.362 42.059 -0.019 0.000 1.264 29 L HN 0.432 nan 8.230 nan 0.000 0.439 30 D N 1.668 122.085 120.400 0.028 0.000 2.359 30 D HA 0.185 4.811 4.640 -0.025 0.000 0.230 30 D C -0.730 175.689 176.300 0.197 0.000 1.118 30 D CA -0.375 53.683 54.000 0.097 0.000 0.844 30 D CB 0.548 41.383 40.800 0.059 0.000 1.059 30 D HN 0.006 nan 8.370 nan 0.000 0.493 31 F N 2.705 122.574 119.950 -0.134 0.000 2.494 31 F HA 0.142 4.654 4.527 -0.024 0.000 0.369 31 F C 0.904 176.633 175.800 -0.118 0.000 1.098 31 F CA -0.599 57.243 58.000 -0.263 0.000 1.154 31 F CB 0.233 38.849 39.000 -0.641 0.000 1.103 31 F HN 0.238 nan 8.300 nan 0.000 0.549 32 D N 2.243 122.658 120.400 0.024 0.000 2.441 32 D HA 0.131 4.756 4.640 -0.025 0.000 0.231 32 D C 0.915 177.268 176.300 0.089 0.000 1.073 32 D CA -0.251 53.809 54.000 0.100 0.000 0.850 32 D CB 0.989 41.876 40.800 0.146 0.000 1.062 32 D HN 0.525 nan 8.370 nan 0.000 0.524 33 T N -0.014 114.615 114.554 0.126 0.000 3.194 33 T HA 0.184 4.520 4.350 -0.025 0.000 0.251 33 T C 1.381 176.328 174.700 0.412 0.000 1.132 33 T CA 0.124 62.336 62.100 0.186 0.000 1.028 33 T CB 0.211 69.102 68.868 0.038 0.000 0.976 33 T HN 0.290 nan 8.240 nan 0.000 0.535 34 G N 0.794 109.820 108.800 0.377 0.000 3.159 34 G HA2 0.415 4.360 3.960 -0.025 0.000 0.232 34 G HA3 0.415 4.360 3.960 -0.025 0.000 0.232 34 G C 0.346 175.570 174.900 0.540 0.000 1.116 34 G CA 0.133 45.525 45.100 0.485 0.000 0.767 34 G HN 0.730 nan 8.290 nan 0.000 0.547 35 S N -1.527 114.410 115.700 0.395 0.000 2.661 35 S HA 0.677 5.132 4.470 -0.025 0.000 0.285 35 S C -0.179 174.544 174.600 0.204 0.000 1.138 35 S CA -0.452 57.947 58.200 0.332 0.000 0.855 35 S CB 2.040 65.497 63.200 0.427 0.000 1.136 35 S HN -0.085 nan 8.310 nan 0.000 0.484 36 S N 0.208 115.994 115.700 0.144 0.000 2.941 36 S HA 0.398 4.854 4.470 -0.025 0.000 0.251 36 S C -1.382 173.243 174.600 0.042 0.000 1.029 36 S CA -0.445 57.801 58.200 0.078 0.000 1.062 36 S CB -0.172 63.066 63.200 0.065 0.000 0.977 36 S HN 0.702 nan 8.310 nan 0.000 0.552 37 D N 1.415 121.852 120.400 0.062 0.000 2.350 37 D HA 0.421 5.046 4.640 -0.025 0.000 0.245 37 D C -0.967 175.309 176.300 -0.039 0.000 1.036 37 D CA -0.341 53.661 54.000 0.004 0.000 0.848 37 D CB 1.556 42.382 40.800 0.043 0.000 1.307 37 D HN 0.090 nan 8.370 nan 0.000 0.469 38 L N 4.643 125.783 121.223 -0.139 0.000 2.321 38 L HA 0.443 4.769 4.340 -0.025 0.000 0.272 38 L C -1.153 175.579 176.870 -0.230 0.000 1.050 38 L CA -0.600 54.117 54.840 -0.205 0.000 0.893 38 L CB 0.046 41.986 42.059 -0.200 0.000 1.272 38 L HN 0.449 nan 8.230 nan 0.000 0.435 39 W N 5.749 126.825 121.300 -0.374 0.000 2.706 39 W HA 0.757 5.403 4.660 -0.024 0.000 0.346 39 W C -1.609 174.784 176.519 -0.211 0.000 1.071 39 W CA -0.972 56.111 57.345 -0.437 0.000 1.206 39 W CB 1.080 30.084 29.460 -0.760 0.000 1.413 39 W HN 0.215 nan 8.180 nan 0.000 0.542 40 V N -0.441 119.557 119.914 0.141 0.000 3.049 40 V HA 0.559 4.664 4.120 -0.025 0.000 0.309 40 V C -1.000 175.304 176.094 0.349 0.000 1.148 40 V CA -1.370 60.968 62.300 0.062 0.000 0.990 40 V CB 1.804 33.622 31.823 -0.009 0.000 1.039 40 V HN 0.539 nan 8.190 nan 0.000 0.430 41 F N 2.651 122.726 119.950 0.209 0.000 2.506 41 F HA 0.632 5.145 4.527 -0.025 0.000 0.351 41 F C 1.228 177.164 175.800 0.227 0.000 1.136 41 F CA 1.697 59.857 58.000 0.267 0.000 1.298 41 F CB 1.477 40.585 39.000 0.180 0.000 1.145 41 F HN 1.059 nan 8.300 nan 0.000 0.593 42 S N -0.494 115.432 115.700 0.377 0.000 2.880 42 S HA 0.313 4.768 4.470 -0.025 0.000 0.308 42 S C 0.480 175.185 174.600 0.175 0.000 1.195 42 S CA -0.068 58.292 58.200 0.267 0.000 0.866 42 S CB 0.881 64.248 63.200 0.279 0.000 1.254 42 S HN 0.500 nan 8.310 nan 0.000 0.571 43 S N -0.148 115.600 115.700 0.079 0.000 2.522 43 S HA 0.084 4.539 4.470 -0.025 0.000 0.227 43 S C 0.919 175.561 174.600 0.071 0.000 0.986 43 S CA 0.661 58.889 58.200 0.045 0.000 0.929 43 S CB -0.679 62.504 63.200 -0.028 0.000 0.769 43 S HN 0.716 nan 8.310 nan 0.000 0.529 44 E N 1.235 121.499 120.200 0.106 0.000 2.400 44 E HA 0.071 4.406 4.350 -0.025 0.000 0.195 44 E C -0.153 176.506 176.600 0.099 0.000 1.012 44 E CA 0.138 56.603 56.400 0.109 0.000 0.875 44 E CB 0.004 29.795 29.700 0.152 0.000 0.859 44 E HN 0.396 nan 8.360 nan 0.000 0.498 45 T N 2.367 116.997 114.554 0.127 0.000 2.934 45 T HA -0.002 4.333 4.350 -0.025 0.000 0.306 45 T C 0.264 175.025 174.700 0.102 0.000 1.042 45 T CA 0.168 62.337 62.100 0.116 0.000 1.145 45 T CB 0.778 69.762 68.868 0.194 0.000 0.982 45 T HN -0.033 nan 8.240 nan 0.000 0.544 46 T N 3.815 118.409 114.554 0.067 0.000 2.738 46 T HA 0.128 4.463 4.350 -0.025 0.000 0.277 46 T C 1.747 176.502 174.700 0.091 0.000 0.981 46 T CA 0.069 62.206 62.100 0.061 0.000 1.211 46 T CB 0.140 69.031 68.868 0.038 0.000 0.932 46 T HN 0.733 nan 8.240 nan 0.000 0.522 47 A N 3.985 126.851 122.820 0.078 0.000 1.971 47 A HA -0.190 4.115 4.320 -0.025 0.000 0.222 47 A C 2.537 180.171 177.584 0.082 0.000 1.182 47 A CA 2.352 54.437 52.037 0.079 0.000 0.649 47 A CB -0.871 18.162 19.000 0.055 0.000 0.818 47 A HN 0.753 nan 8.150 nan 0.000 0.458 48 S N -0.709 115.034 115.700 0.072 0.000 2.481 48 S HA -0.090 4.365 4.470 -0.025 0.000 0.231 48 S C 1.450 176.108 174.600 0.096 0.000 0.996 48 S CA 1.203 59.444 58.200 0.069 0.000 0.942 48 S CB -0.354 62.876 63.200 0.051 0.000 0.768 48 S HN 0.689 nan 8.310 nan 0.000 0.520 49 E N 0.746 121.024 120.200 0.129 0.000 2.479 49 E HA 0.140 4.475 4.350 -0.025 0.000 0.193 49 E C 0.071 176.854 176.600 0.306 0.000 1.049 49 E CA -0.059 56.455 56.400 0.189 0.000 0.870 49 E CB 0.941 30.737 29.700 0.161 0.000 0.944 49 E HN 0.434 nan 8.360 nan 0.000 0.492 50 V N 0.034 120.094 119.914 0.244 0.000 2.459 50 V HA 0.419 4.524 4.120 -0.025 0.000 0.295 50 V C -1.383 174.756 176.094 0.075 0.000 1.029 50 V CA -0.580 61.849 62.300 0.214 0.000 0.874 50 V CB 1.862 33.813 31.823 0.213 0.000 0.985 50 V HN -0.120 nan 8.190 nan 0.000 0.438 51 D N 3.913 124.311 120.400 -0.002 0.000 2.468 51 D HA 0.645 5.271 4.640 -0.025 0.000 0.272 51 D C 0.696 176.958 176.300 -0.063 0.000 1.221 51 D CA 0.935 54.927 54.000 -0.013 0.000 0.860 51 D CB 0.745 41.558 40.800 0.021 0.000 1.190 51 D HN 1.266 nan 8.370 nan 0.000 0.509 52 G N 1.543 110.298 108.800 -0.075 0.000 2.213 52 G HA2 -0.292 3.654 3.960 -0.025 0.000 0.236 52 G HA3 -0.292 3.654 3.960 -0.025 0.000 0.236 52 G C 0.503 175.326 174.900 -0.128 0.000 0.991 52 G CA -0.318 44.733 45.100 -0.082 0.000 0.629 52 G HN 0.420 nan 8.290 nan 0.000 0.517 53 Q N 0.934 120.593 119.800 -0.235 0.000 2.443 53 Q HA 0.583 4.909 4.340 -0.025 0.000 0.232 53 Q C 0.382 176.277 176.000 -0.176 0.000 1.026 53 Q CA 0.671 56.290 55.803 -0.307 0.000 0.924 53 Q CB 0.604 28.881 28.738 -0.768 0.000 1.256 53 Q HN 0.196 nan 8.270 nan 0.000 0.519 54 T N 2.145 116.630 114.554 -0.116 0.000 2.771 54 T HA 0.494 4.830 4.350 -0.025 0.000 0.291 54 T C 0.030 174.748 174.700 0.030 0.000 0.954 54 T CA -0.522 61.559 62.100 -0.032 0.000 1.045 54 T CB -0.080 68.778 68.868 -0.016 0.000 0.917 54 T HN 0.467 nan 8.240 nan 0.000 0.484 55 I N 0.925 121.538 120.570 0.071 0.000 2.676 55 I HA 0.661 4.816 4.170 -0.025 0.000 0.309 55 I C -0.710 175.508 176.117 0.169 0.000 0.990 55 I CA -1.321 60.075 61.300 0.159 0.000 1.168 55 I CB 1.126 39.219 38.000 0.154 0.000 1.343 55 I HN 0.489 nan 8.210 nan 0.000 0.482 56 Y N 3.142 123.480 120.300 0.063 0.000 2.326 56 Y HA 0.471 5.006 4.550 -0.024 0.000 0.337 56 Y C -0.615 175.276 175.900 -0.015 0.000 1.023 56 Y CA -0.541 57.566 58.100 0.011 0.000 1.143 56 Y CB 1.369 39.831 38.460 0.003 0.000 1.183 56 Y HN 0.631 nan 8.280 nan 0.000 0.485 57 T N 9.884 124.145 114.554 -0.489 0.000 3.042 57 T HA 0.197 4.533 4.350 -0.025 0.000 0.356 57 T C -1.966 172.268 174.700 -0.777 0.000 1.233 57 T CA -1.304 60.497 62.100 -0.498 0.000 1.038 57 T CB 0.934 69.667 68.868 -0.225 0.000 1.089 57 T HN 0.532 nan 8.240 nan 0.000 0.531 58 P HA -0.191 nan 4.420 nan 0.000 0.216 58 P C 1.847 178.895 177.300 -0.421 0.000 1.150 58 P CA 1.128 63.673 63.100 -0.925 0.000 0.843 58 P CB 0.043 31.062 31.700 -1.135 0.000 0.787 59 S N -0.171 115.348 115.700 -0.301 0.000 2.419 59 S HA -0.117 4.338 4.470 -0.025 0.000 0.233 59 S C 1.715 176.244 174.600 -0.118 0.000 1.016 59 S CA 0.939 59.051 58.200 -0.146 0.000 0.974 59 S CB -0.924 62.220 63.200 -0.094 0.000 0.786 59 S HN 0.217 nan 8.310 nan 0.000 0.492 60 K N 1.032 121.340 120.400 -0.154 0.000 2.444 60 K HA 0.233 4.538 4.320 -0.025 0.000 0.193 60 K C 0.413 176.970 176.600 -0.071 0.000 1.024 60 K CA 0.079 56.308 56.287 -0.097 0.000 1.077 60 K CB 0.242 32.686 32.500 -0.092 0.000 0.833 60 K HN 0.330 nan 8.250 nan 0.000 0.517 61 S N 1.202 116.850 115.700 -0.086 0.000 2.451 61 S HA 0.096 4.552 4.470 -0.025 0.000 0.301 61 S C 0.517 175.116 174.600 -0.001 0.000 1.116 61 S CA -0.789 57.401 58.200 -0.018 0.000 1.093 61 S CB 1.173 64.392 63.200 0.032 0.000 1.017 61 S HN 0.272 nan 8.310 nan 0.000 0.482 62 T N 2.516 117.079 114.554 0.014 0.000 3.535 62 T HA 0.553 4.888 4.350 -0.025 0.000 0.238 62 T C 0.622 175.341 174.700 0.033 0.000 0.909 62 T CA 0.140 62.252 62.100 0.019 0.000 0.928 62 T CB -1.397 67.481 68.868 0.015 0.000 1.134 62 T HN 1.680 nan 8.240 nan 0.000 0.627 63 A N 0.326 123.200 122.820 0.090 0.000 2.431 63 A HA 0.131 4.437 4.320 -0.025 0.000 0.683 63 A C -0.104 177.580 177.584 0.168 0.000 0.207 63 A CA -0.021 52.098 52.037 0.138 0.000 0.202 63 A CB -0.834 18.212 19.000 0.077 0.000 3.949 63 A HN 0.739 nan 8.150 nan 0.000 0.546 64 K N 1.382 121.927 120.400 0.242 0.000 2.535 64 K HA 0.665 4.970 4.320 -0.025 0.000 0.250 64 K C -0.995 175.752 176.600 0.245 0.000 0.948 64 K CA -0.892 55.521 56.287 0.209 0.000 0.796 64 K CB 1.287 33.855 32.500 0.114 0.000 1.216 64 K HN 1.409 nan 8.250 nan 0.000 0.432 65 L N 4.155 125.471 121.223 0.154 0.000 2.410 65 L HA 0.338 4.663 4.340 -0.025 0.000 0.273 65 L C -0.642 176.161 176.870 -0.111 0.000 1.152 65 L CA -0.132 54.610 54.840 -0.164 0.000 0.855 65 L CB 0.285 42.224 42.059 -0.199 0.000 1.129 65 L HN 0.655 nan 8.230 nan 0.000 0.463 66 L N 5.419 126.548 121.223 -0.158 0.000 2.315 66 L HA 0.338 4.663 4.340 -0.025 0.000 0.278 66 L C 0.127 176.949 176.870 -0.080 0.000 1.088 66 L CA 0.016 54.813 54.840 -0.072 0.000 0.899 66 L CB -0.033 42.003 42.059 -0.039 0.000 1.277 66 L HN 0.825 nan 8.230 nan 0.000 0.431 67 S N 2.697 118.360 115.700 -0.062 0.000 2.784 67 S HA 0.302 4.757 4.470 -0.025 0.000 0.322 67 S C 1.423 176.001 174.600 -0.037 0.000 1.234 67 S CA 0.084 58.254 58.200 -0.050 0.000 1.064 67 S CB -0.006 63.175 63.200 -0.031 0.000 0.787 67 S HN 1.309 nan 8.310 nan 0.000 0.506 68 G N 1.792 110.569 108.800 -0.039 0.000 2.205 68 G HA2 -0.117 3.828 3.960 -0.025 0.000 0.261 68 G HA3 -0.117 3.828 3.960 -0.025 0.000 0.261 68 G C 0.275 175.164 174.900 -0.018 0.000 0.980 68 G CA 0.031 45.115 45.100 -0.027 0.000 0.632 68 G HN 1.747 nan 8.290 nan 0.000 0.533 69 A N 0.533 123.343 122.820 -0.017 0.000 2.366 69 A HA 0.791 5.097 4.320 -0.025 0.000 0.272 69 A C 0.660 178.267 177.584 0.038 0.000 1.135 69 A CA 1.212 53.257 52.037 0.012 0.000 0.804 69 A CB 0.541 19.551 19.000 0.016 0.000 1.064 69 A HN 1.784 nan 8.150 nan 0.000 0.499 70 T N -0.245 114.346 114.554 0.062 0.000 2.865 70 T HA 0.843 5.178 4.350 -0.025 0.000 0.294 70 T C -0.669 174.134 174.700 0.172 0.000 1.119 70 T CA -0.709 61.432 62.100 0.069 0.000 1.007 70 T CB 1.629 70.474 68.868 -0.038 0.000 1.225 70 T HN 1.425 nan 8.240 nan 0.000 0.515 71 W N -0.582 120.684 121.300 -0.057 0.000 3.118 71 W HA 0.775 5.421 4.660 -0.024 0.000 0.328 71 W C -1.916 174.543 176.519 -0.101 0.000 1.239 71 W CA -1.182 56.123 57.345 -0.066 0.000 1.176 71 W CB 1.056 30.485 29.460 -0.051 0.000 1.433 71 W HN 0.897 nan 8.180 nan 0.000 0.562 72 S N 2.200 117.924 115.700 0.040 0.000 2.626 72 S HA 0.596 5.051 4.470 -0.025 0.000 0.275 72 S C -1.734 172.868 174.600 0.003 0.000 1.175 72 S CA -0.472 57.627 58.200 -0.169 0.000 0.982 72 S CB 1.006 64.098 63.200 -0.180 0.000 1.093 72 S HN 0.514 nan 8.310 nan 0.000 0.472 73 I N 2.964 123.519 120.570 -0.025 0.000 2.689 73 I HA 0.691 4.846 4.170 -0.025 0.000 0.299 73 I C -0.740 175.260 176.117 -0.194 0.000 1.059 73 I CA -0.172 61.076 61.300 -0.086 0.000 1.055 73 I CB 2.251 40.212 38.000 -0.064 0.000 1.243 73 I HN 0.572 nan 8.210 nan 0.000 0.425 74 S N 4.518 120.056 115.700 -0.270 0.000 2.557 74 S HA 0.595 5.050 4.470 -0.025 0.000 0.291 74 S C -1.402 173.039 174.600 -0.264 0.000 1.116 74 S CA -0.325 57.774 58.200 -0.169 0.000 0.992 74 S CB 1.118 64.285 63.200 -0.056 0.000 1.028 74 S HN 0.381 nan 8.310 nan 0.000 0.484 75 Y N 0.363 120.763 120.300 0.166 0.000 2.457 75 Y HA 0.448 4.983 4.550 -0.024 0.000 0.333 75 Y C 1.677 177.638 175.900 0.101 0.000 1.119 75 Y CA -0.632 57.569 58.100 0.168 0.000 1.143 75 Y CB 0.717 39.312 38.460 0.225 0.000 1.230 75 Y HN 0.785 nan 8.280 nan 0.000 0.469 76 G N 0.109 109.055 108.800 0.243 0.000 2.516 76 G HA2 -0.271 3.674 3.960 -0.025 0.000 0.221 76 G HA3 -0.271 3.674 3.960 -0.025 0.000 0.221 76 G C 1.117 176.063 174.900 0.078 0.000 1.107 76 G CA 1.082 46.246 45.100 0.107 0.000 0.747 76 G HN 0.666 nan 8.290 nan 0.000 0.567 77 D N 0.035 120.513 120.400 0.130 0.000 2.310 77 D HA 0.079 4.704 4.640 -0.025 0.000 0.212 77 D C 2.222 178.559 176.300 0.061 0.000 0.965 77 D CA 1.249 55.294 54.000 0.075 0.000 0.879 77 D CB -0.230 40.616 40.800 0.077 0.000 0.921 77 D HN 0.381 nan 8.370 nan 0.000 0.510 78 G N -0.525 108.334 108.800 0.099 0.000 2.195 78 G HA2 -0.265 3.681 3.960 -0.025 0.000 0.246 78 G HA3 -0.265 3.681 3.960 -0.025 0.000 0.246 78 G C 0.712 175.673 174.900 0.102 0.000 0.984 78 G CA 0.482 45.625 45.100 0.072 0.000 0.633 78 G HN 0.373 nan 8.290 nan 0.000 0.525 79 S N 0.047 115.843 115.700 0.161 0.000 2.606 79 S HA 0.679 5.134 4.470 -0.025 0.000 0.257 79 S C 0.532 175.376 174.600 0.407 0.000 1.327 79 S CA 0.991 59.334 58.200 0.238 0.000 0.984 79 S CB 1.028 64.361 63.200 0.222 0.000 0.941 79 S HN 2.076 nan 8.310 nan 0.000 0.576 80 S N -0.410 115.196 115.700 -0.156 0.000 2.714 80 S HA 0.539 4.995 4.470 -0.025 0.000 0.284 80 S C -1.074 173.012 174.600 -0.856 0.000 1.019 80 S CA -0.642 57.237 58.200 -0.536 0.000 0.856 80 S CB 0.543 63.098 63.200 -1.076 0.000 1.075 80 S HN 1.272 nan 8.310 nan 0.000 0.455 81 S N 0.366 115.324 115.700 -1.236 0.000 2.587 81 S HA 1.024 5.479 4.470 -0.025 0.000 0.269 81 S C 0.026 173.720 174.600 -1.511 0.000 1.154 81 S CA -0.103 57.033 58.200 -1.774 0.000 0.824 81 S CB 0.864 63.536 63.200 -0.879 0.000 1.118 81 S HN 2.682 nan 8.310 nan 0.000 0.462 82 G N 0.847 108.698 108.800 -1.581 0.000 2.404 82 G HA2 0.438 4.383 3.960 -0.025 0.000 0.253 82 G HA3 0.438 4.383 3.960 -0.025 0.000 0.253 82 G C -2.080 172.650 174.900 -0.282 0.000 1.253 82 G CA 0.071 44.804 45.100 -0.612 0.000 0.917 82 G HN 1.123 nan 8.290 nan 0.000 0.480 83 D N -1.047 119.445 120.400 0.154 0.000 2.487 83 D HA 0.674 5.299 4.640 -0.025 0.000 0.262 83 D C -0.032 176.490 176.300 0.370 0.000 1.130 83 D CA -0.796 53.326 54.000 0.203 0.000 1.038 83 D CB 1.484 42.306 40.800 0.037 0.000 1.142 83 D HN 0.621 nan 8.370 nan 0.000 0.575 84 V N -0.559 119.429 119.914 0.124 0.000 2.823 84 V HA 0.503 4.608 4.120 -0.025 0.000 0.312 84 V C -1.160 174.866 176.094 -0.113 0.000 1.072 84 V CA -0.763 61.593 62.300 0.095 0.000 0.937 84 V CB 1.235 33.105 31.823 0.079 0.000 1.013 84 V HN 0.572 nan 8.190 nan 0.000 0.430 85 Y N 0.455 120.815 120.300 0.100 0.000 2.609 85 Y HA 0.689 5.225 4.550 -0.025 0.000 0.342 85 Y C 0.386 176.320 175.900 0.057 0.000 1.058 85 Y CA -0.788 57.372 58.100 0.100 0.000 1.055 85 Y CB 2.500 41.066 38.460 0.176 0.000 1.292 85 Y HN 0.699 nan 8.280 nan 0.000 0.476 86 T N -1.043 113.652 114.554 0.236 0.000 2.829 86 T HA 0.699 5.035 4.350 -0.025 0.000 0.280 86 T C -1.195 173.583 174.700 0.129 0.000 0.999 86 T CA -0.455 61.719 62.100 0.125 0.000 0.983 86 T CB 1.945 70.858 68.868 0.075 0.000 0.968 86 T HN 0.579 nan 8.240 nan 0.000 0.446 87 D N 0.639 121.082 120.400 0.072 0.000 2.692 87 D HA 0.402 5.028 4.640 -0.025 0.000 0.303 87 D C -0.918 175.397 176.300 0.026 0.000 1.278 87 D CA -0.342 53.696 54.000 0.063 0.000 0.852 87 D CB 2.303 43.150 40.800 0.077 0.000 1.375 87 D HN 0.604 nan 8.370 nan 0.000 0.453 88 T N 0.433 115.004 114.554 0.028 0.000 2.856 88 T HA 0.541 4.876 4.350 -0.025 0.000 0.292 88 T C -0.241 174.464 174.700 0.008 0.000 0.980 88 T CA -0.354 61.757 62.100 0.019 0.000 1.091 88 T CB 0.999 69.881 68.868 0.023 0.000 0.936 88 T HN 0.111 nan 8.240 nan 0.000 0.503 89 V N 2.921 122.853 119.914 0.029 0.000 2.638 89 V HA 0.545 4.650 4.120 -0.025 0.000 0.306 89 V C -0.336 175.814 176.094 0.093 0.000 1.052 89 V CA -0.756 61.560 62.300 0.027 0.000 0.885 89 V CB 2.271 34.110 31.823 0.027 0.000 0.999 89 V HN 0.946 nan 8.190 nan 0.000 0.424 90 S N 3.185 118.900 115.700 0.027 0.000 2.502 90 S HA 0.729 5.184 4.470 -0.025 0.000 0.304 90 S C -0.698 173.886 174.600 -0.026 0.000 1.097 90 S CA -0.588 57.640 58.200 0.047 0.000 1.045 90 S CB 1.956 65.177 63.200 0.035 0.000 1.019 90 S HN 0.451 nan 8.310 nan 0.000 0.481 91 V N 2.227 122.132 119.914 -0.015 0.000 2.409 91 V HA 0.597 4.702 4.120 -0.025 0.000 0.290 91 V C 0.860 176.993 176.094 0.065 0.000 1.017 91 V CA -0.316 61.947 62.300 -0.063 0.000 0.841 91 V CB 0.728 32.362 31.823 -0.315 0.000 1.003 91 V HN 1.234 nan 8.190 nan 0.000 0.426 92 G N 3.636 112.488 108.800 0.086 0.000 2.341 92 G HA2 0.039 3.984 3.960 -0.025 0.000 0.292 92 G HA3 0.039 3.984 3.960 -0.025 0.000 0.292 92 G C 1.191 176.167 174.900 0.127 0.000 1.021 92 G CA 0.998 46.175 45.100 0.128 0.000 0.905 92 G HN 2.236 nan 8.290 nan 0.000 0.508 93 G N -2.128 106.727 108.800 0.091 0.000 2.232 93 G HA2 -0.015 3.931 3.960 -0.025 0.000 0.226 93 G HA3 -0.015 3.931 3.960 -0.025 0.000 0.226 93 G C 0.455 175.405 174.900 0.082 0.000 0.996 93 G CA 0.401 45.549 45.100 0.080 0.000 0.626 93 G HN 1.872 nan 8.290 nan 0.000 0.509 94 L N 3.129 124.415 121.223 0.106 0.000 2.260 94 L HA 0.753 5.079 4.340 -0.025 0.000 0.289 94 L C 0.113 177.036 176.870 0.088 0.000 1.057 94 L CA -0.010 54.886 54.840 0.094 0.000 0.811 94 L CB 1.162 43.290 42.059 0.116 0.000 1.184 94 L HN 0.105 nan 8.230 nan 0.000 0.429 95 T N 4.522 119.099 114.554 0.038 0.000 2.824 95 T HA 0.650 4.985 4.350 -0.025 0.000 0.280 95 T C -0.658 174.022 174.700 -0.034 0.000 0.995 95 T CA -0.444 61.674 62.100 0.030 0.000 1.009 95 T CB 1.592 70.472 68.868 0.020 0.000 0.955 95 T HN 0.370 nan 8.240 nan 0.000 0.452 96 V N 3.522 123.422 119.914 -0.025 0.000 2.531 96 V HA 0.552 4.657 4.120 -0.025 0.000 0.301 96 V C 0.390 176.461 176.094 -0.038 0.000 1.034 96 V CA -0.962 61.276 62.300 -0.104 0.000 0.865 96 V CB 1.993 33.658 31.823 -0.263 0.000 0.995 96 V HN 1.117 nan 8.190 nan 0.000 0.424 97 T N 0.471 114.999 114.554 -0.045 0.000 2.902 97 T HA 0.633 4.968 4.350 -0.025 0.000 0.283 97 T C 0.936 175.623 174.700 -0.022 0.000 1.009 97 T CA 0.216 62.305 62.100 -0.019 0.000 1.051 97 T CB 1.547 70.406 68.868 -0.014 0.000 0.999 97 T HN 1.958 nan 8.240 nan 0.000 0.474 98 G N 1.088 109.886 108.800 -0.003 0.000 2.176 98 G HA2 -0.239 3.707 3.960 -0.025 0.000 0.252 98 G HA3 -0.239 3.707 3.960 -0.025 0.000 0.252 98 G C -0.110 174.786 174.900 -0.006 0.000 1.024 98 G CA 0.370 45.470 45.100 0.000 0.000 0.755 98 G HN 1.104 nan 8.290 nan 0.000 0.507 99 Q N 0.418 120.215 119.800 -0.005 0.000 2.327 99 Q HA 0.693 5.018 4.340 -0.025 0.000 0.254 99 Q C 0.468 176.465 176.000 -0.005 0.000 0.952 99 Q CA 0.376 56.175 55.803 -0.007 0.000 0.884 99 Q CB 1.028 29.778 28.738 0.019 0.000 1.224 99 Q HN 1.231 nan 8.270 nan 0.000 0.422 100 A N 3.892 126.703 122.820 -0.015 0.000 2.404 100 A HA 0.480 4.785 4.320 -0.025 0.000 0.273 100 A C -0.854 176.699 177.584 -0.051 0.000 1.144 100 A CA -0.534 51.493 52.037 -0.017 0.000 0.806 100 A CB 0.251 19.235 19.000 -0.027 0.000 1.080 100 A HN 0.553 nan 8.150 nan 0.000 0.509 101 V N 4.420 124.319 119.914 -0.026 0.000 2.313 101 V HA 0.169 4.274 4.120 -0.025 0.000 0.278 101 V C -0.045 176.041 176.094 -0.014 0.000 1.017 101 V CA -0.442 61.806 62.300 -0.087 0.000 0.823 101 V CB 0.898 32.614 31.823 -0.179 0.000 1.010 101 V HN 0.973 nan 8.190 nan 0.000 0.443 102 E N 2.760 122.863 120.200 -0.162 0.000 2.104 102 E HA 0.201 4.536 4.350 -0.025 0.000 0.278 102 E C 0.298 176.937 176.600 0.065 0.000 1.127 102 E CA 0.012 56.237 56.400 -0.293 0.000 0.897 102 E CB 0.848 29.828 29.700 -1.201 0.000 1.043 102 E HN 0.636 nan 8.360 nan 0.000 0.410 103 S N 2.934 118.890 115.700 0.428 0.000 2.465 103 S HA 0.402 4.858 4.470 -0.025 0.000 0.279 103 S C 0.017 174.985 174.600 0.613 0.000 1.201 103 S CA -0.834 57.676 58.200 0.517 0.000 1.053 103 S CB 0.657 64.196 63.200 0.564 0.000 0.953 103 S HN 0.518 nan 8.310 nan 0.000 0.488 104 A N 4.851 127.976 122.820 0.508 0.000 2.404 104 A HA 0.383 4.688 4.320 -0.025 0.000 0.273 104 A C 0.932 178.565 177.584 0.083 0.000 1.144 104 A CA -0.421 51.789 52.037 0.288 0.000 0.806 104 A CB 0.236 19.289 19.000 0.089 0.000 1.080 104 A HN 1.025 nan 8.150 nan 0.000 0.509 105 K N 0.842 121.206 120.400 -0.060 0.000 2.335 105 K HA 0.088 4.393 4.320 -0.025 0.000 0.195 105 K C -0.181 176.358 176.600 -0.100 0.000 1.058 105 K CA 0.875 57.128 56.287 -0.056 0.000 0.988 105 K CB 0.229 32.679 32.500 -0.085 0.000 0.880 105 K HN 0.702 nan 8.250 nan 0.000 0.513 106 K N 0.901 121.181 120.400 -0.200 0.000 2.482 106 K HA 0.419 4.724 4.320 -0.025 0.000 0.251 106 K C -1.478 174.973 176.600 -0.247 0.000 0.936 106 K CA -0.631 55.546 56.287 -0.183 0.000 0.791 106 K CB 3.162 35.553 32.500 -0.181 0.000 1.213 106 K HN -0.251 nan 8.250 nan 0.000 0.428 107 V N 1.832 121.663 119.914 -0.139 0.000 2.789 107 V HA 0.275 4.380 4.120 -0.025 0.000 0.311 107 V C -0.100 176.055 176.094 0.101 0.000 1.073 107 V CA -0.669 61.570 62.300 -0.102 0.000 0.921 107 V CB 2.282 34.019 31.823 -0.145 0.000 1.009 107 V HN 1.015 nan 8.190 nan 0.000 0.426 108 S N 3.113 118.960 115.700 0.245 0.000 2.589 108 S HA 0.117 4.573 4.470 -0.025 0.000 0.265 108 S C 1.360 176.095 174.600 0.224 0.000 1.342 108 S CA 0.212 58.541 58.200 0.215 0.000 1.005 108 S CB 1.050 64.387 63.200 0.228 0.000 0.909 108 S HN 0.835 nan 8.310 nan 0.000 0.555 109 S N 1.670 117.445 115.700 0.125 0.000 2.370 109 S HA -0.195 4.261 4.470 -0.025 0.000 0.226 109 S C 2.253 176.906 174.600 0.089 0.000 1.033 109 S CA 1.329 59.591 58.200 0.104 0.000 1.011 109 S CB -1.275 61.958 63.200 0.054 0.000 0.852 109 S HN 1.044 nan 8.310 nan 0.000 0.457 110 S N 1.890 117.590 115.700 -0.000 0.000 2.365 110 S HA -0.195 4.261 4.470 -0.025 0.000 0.225 110 S C 1.631 176.189 174.600 -0.070 0.000 1.039 110 S CA 1.411 59.541 58.200 -0.115 0.000 1.033 110 S CB -0.826 62.198 63.200 -0.294 0.000 0.887 110 S HN 0.392 nan 8.310 nan 0.000 0.447 111 F N 2.198 122.277 119.950 0.215 0.000 2.113 111 F HA 0.034 4.546 4.527 -0.025 0.000 0.297 111 F C 3.062 179.085 175.800 0.372 0.000 1.103 111 F CA 1.525 59.731 58.000 0.343 0.000 1.248 111 F CB -1.496 37.790 39.000 0.477 0.000 0.999 111 F HN 0.191 nan 8.300 nan 0.000 0.475 112 T N -0.349 114.513 114.554 0.514 0.000 2.737 112 T HA -0.215 4.121 4.350 -0.025 0.000 0.269 112 T C 1.729 176.539 174.700 0.185 0.000 1.040 112 T CA 1.687 64.003 62.100 0.360 0.000 1.142 112 T CB -0.380 68.647 68.868 0.266 0.000 0.861 112 T HN 0.361 nan 8.240 nan 0.000 0.456 113 E N 0.681 120.966 120.200 0.143 0.000 2.204 113 E HA -0.063 4.272 4.350 -0.025 0.000 0.194 113 E C 0.366 177.000 176.600 0.057 0.000 0.989 113 E CA 0.516 56.959 56.400 0.072 0.000 0.824 113 E CB 0.068 29.791 29.700 0.039 0.000 0.756 113 E HN 0.367 nan 8.360 nan 0.000 0.477 114 D N 0.576 121.033 120.400 0.094 0.000 2.468 114 D HA 0.025 4.651 4.640 -0.025 0.000 0.218 114 D C 0.811 177.131 176.300 0.034 0.000 1.155 114 D CA 0.039 54.081 54.000 0.071 0.000 0.924 114 D CB 1.208 42.079 40.800 0.118 0.000 1.029 114 D HN 0.040 nan 8.370 nan 0.000 0.515 115 S N 0.584 116.275 115.700 -0.014 0.000 2.453 115 S HA -0.153 4.302 4.470 -0.025 0.000 0.231 115 S C 1.751 176.310 174.600 -0.068 0.000 1.005 115 S CA 1.022 59.184 58.200 -0.063 0.000 0.949 115 S CB -0.159 63.010 63.200 -0.053 0.000 0.774 115 S HN 0.440 nan 8.310 nan 0.000 0.510 116 T N -0.669 113.863 114.554 -0.036 0.000 3.088 116 T HA 0.369 4.704 4.350 -0.025 0.000 0.259 116 T C 0.473 175.158 174.700 -0.026 0.000 1.122 116 T CA -0.109 61.969 62.100 -0.035 0.000 1.095 116 T CB -0.560 68.289 68.868 -0.031 0.000 0.930 116 T HN 0.412 nan 8.240 nan 0.000 0.508 117 I N 2.289 122.858 120.570 -0.002 0.000 2.355 117 I HA 0.321 4.477 4.170 -0.025 0.000 0.288 117 I C 0.004 176.128 176.117 0.013 0.000 0.999 117 I CA -0.719 60.595 61.300 0.023 0.000 1.163 117 I CB 1.812 39.868 38.000 0.093 0.000 1.316 117 I HN -0.059 nan 8.210 nan 0.000 0.454 118 D N 4.786 125.171 120.400 -0.025 0.000 2.354 118 D HA 0.238 4.863 4.640 -0.025 0.000 0.209 118 D C 0.817 177.141 176.300 0.040 0.000 1.015 118 D CA 0.505 54.511 54.000 0.010 0.000 0.867 118 D CB 0.928 41.716 40.800 -0.020 0.000 0.933 118 D HN 0.743 nan 8.370 nan 0.000 0.520 119 G N -0.452 108.218 108.800 -0.216 0.000 2.324 119 G HA2 0.374 4.319 3.960 -0.025 0.000 0.293 119 G HA3 0.374 4.319 3.960 -0.025 0.000 0.293 119 G C -2.115 172.371 174.900 -0.690 0.000 1.297 119 G CA -0.871 43.788 45.100 -0.734 0.000 0.853 119 G HN 0.008 nan 8.290 nan 0.000 0.535 120 L N -0.602 120.043 121.223 -0.964 0.000 2.354 120 L HA 0.846 5.171 4.340 -0.025 0.000 0.264 120 L C -0.585 176.052 176.870 -0.388 0.000 1.008 120 L CA -0.777 53.753 54.840 -0.517 0.000 0.819 120 L CB 2.137 43.940 42.059 -0.427 0.000 1.339 120 L HN 0.618 nan 8.230 nan 0.000 0.420 121 L N 1.384 122.444 121.223 -0.272 0.000 2.388 121 L HA 0.679 5.004 4.340 -0.025 0.000 0.267 121 L C 0.096 176.765 176.870 -0.335 0.000 0.995 121 L CA -0.252 54.354 54.840 -0.390 0.000 0.864 121 L CB 1.132 42.775 42.059 -0.693 0.000 1.216 121 L HN 0.659 nan 8.230 nan 0.000 0.430 122 G N 4.366 113.058 108.800 -0.180 0.000 2.378 122 G HA2 0.369 4.314 3.960 -0.025 0.000 0.255 122 G HA3 0.369 4.314 3.960 -0.025 0.000 0.255 122 G C 0.167 174.990 174.900 -0.129 0.000 1.270 122 G CA -0.336 44.721 45.100 -0.073 0.000 0.876 122 G HN 0.694 nan 8.290 nan 0.000 0.521 123 L N 1.876 123.038 121.223 -0.103 0.000 3.014 123 L HA 0.332 4.657 4.340 -0.025 0.000 0.263 123 L C 1.485 178.448 176.870 0.155 0.000 1.207 123 L CA -0.297 54.464 54.840 -0.131 0.000 1.017 123 L CB 0.059 41.810 42.059 -0.514 0.000 1.360 123 L HN 0.617 nan 8.230 nan 0.000 0.560 124 A N -0.256 122.669 122.820 0.175 0.000 2.529 124 A HA 0.623 4.929 4.320 -0.025 0.000 0.269 124 A C -0.405 177.113 177.584 -0.109 0.000 1.509 124 A CA -0.271 51.870 52.037 0.174 0.000 0.857 124 A CB 0.084 19.256 19.000 0.285 0.000 1.531 124 A HN 0.057 nan 8.150 nan 0.000 0.541 125 F N -0.024 119.929 119.950 0.005 0.000 2.399 125 F HA 0.252 4.764 4.527 -0.025 0.000 0.342 125 F C 1.792 177.583 175.800 -0.014 0.000 1.106 125 F CA 0.415 58.394 58.000 -0.034 0.000 1.196 125 F CB 0.960 39.874 39.000 -0.143 0.000 1.163 125 F HN 0.442 nan 8.300 nan 0.000 0.547 126 S N 0.193 115.993 115.700 0.166 0.000 2.440 126 S HA -0.223 4.232 4.470 -0.025 0.000 0.240 126 S C 2.191 176.825 174.600 0.058 0.000 1.014 126 S CA 1.740 59.994 58.200 0.090 0.000 0.980 126 S CB -0.657 62.586 63.200 0.072 0.000 0.775 126 S HN 0.895 nan 8.310 nan 0.000 0.499 127 T N 0.247 114.836 114.554 0.058 0.000 3.025 127 T HA 0.062 4.397 4.350 -0.025 0.000 0.270 127 T C 1.355 176.047 174.700 -0.015 0.000 1.126 127 T CA 0.730 62.834 62.100 0.007 0.000 1.105 127 T CB -0.428 68.426 68.868 -0.023 0.000 0.884 127 T HN 0.359 nan 8.240 nan 0.000 0.522 128 L N 0.586 121.802 121.223 -0.010 0.000 2.558 128 L HA 0.216 4.541 4.340 -0.025 0.000 0.225 128 L C 1.452 178.325 176.870 0.006 0.000 1.128 128 L CA -0.241 54.580 54.840 -0.030 0.000 0.868 128 L CB -0.470 41.552 42.059 -0.062 0.000 1.006 128 L HN 0.371 nan 8.230 nan 0.000 0.454 129 N N 1.240 119.951 118.700 0.018 0.000 2.412 129 N HA -0.099 4.627 4.740 -0.025 0.000 0.258 129 N C 0.985 176.514 175.510 0.031 0.000 1.236 129 N CA 0.755 53.819 53.050 0.024 0.000 0.882 129 N CB 1.159 39.656 38.487 0.017 0.000 1.066 129 N HN 0.066 nan 8.380 nan 0.000 0.465 130 T N -0.108 114.479 114.554 0.054 0.000 3.144 130 T HA 0.108 4.443 4.350 -0.025 0.000 0.249 130 T C 0.687 175.455 174.700 0.112 0.000 1.089 130 T CA -0.345 61.804 62.100 0.082 0.000 0.989 130 T CB -0.149 68.789 68.868 0.117 0.000 0.992 130 T HN 0.131 nan 8.240 nan 0.000 0.540 131 V N 3.311 123.279 119.914 0.090 0.000 2.572 131 V HA 0.525 4.630 4.120 -0.025 0.000 0.291 131 V C 0.552 176.683 176.094 0.063 0.000 1.039 131 V CA -0.052 62.307 62.300 0.099 0.000 1.055 131 V CB 0.715 32.574 31.823 0.060 0.000 0.969 131 V HN 0.782 nan 8.190 nan 0.000 0.482 132 S N 5.572 121.310 115.700 0.063 0.000 2.588 132 S HA 0.626 5.081 4.470 -0.025 0.000 0.275 132 S C -2.987 171.628 174.600 0.024 0.000 1.130 132 S CA -1.664 56.555 58.200 0.032 0.000 0.855 132 S CB 2.406 65.619 63.200 0.021 0.000 1.116 132 S HN 0.446 nan 8.310 nan 0.000 0.472 133 P HA 0.270 nan 4.420 nan 0.000 0.238 133 P C -0.867 176.437 177.300 0.007 0.000 1.714 133 P CA 0.399 63.502 63.100 0.006 0.000 0.908 133 P CB -0.524 31.175 31.700 -0.000 0.000 1.893 134 Q N 0.291 120.097 119.800 0.011 0.000 2.359 134 Q HA 0.321 4.646 4.340 -0.025 0.000 0.274 134 Q C -1.018 174.987 176.000 0.008 0.000 1.074 134 Q CA -0.775 55.036 55.803 0.012 0.000 0.810 134 Q CB 1.679 30.423 28.738 0.010 0.000 1.342 134 Q HN 0.020 nan 8.270 nan 0.000 0.427 135 Q N 1.643 121.447 119.800 0.006 0.000 2.248 135 Q HA 0.478 4.804 4.340 -0.025 0.000 0.263 135 Q C -1.044 174.955 176.000 -0.001 0.000 1.007 135 Q CA -0.534 55.268 55.803 -0.002 0.000 0.877 135 Q CB 1.792 30.523 28.738 -0.011 0.000 1.315 135 Q HN 0.496 nan 8.270 nan 0.000 0.454 136 K N 0.650 121.046 120.400 -0.006 0.000 2.098 136 K HA 0.333 4.638 4.320 -0.025 0.000 0.261 136 K C 0.360 176.958 176.600 -0.003 0.000 0.987 136 K CA -0.340 55.946 56.287 -0.002 0.000 0.916 136 K CB 0.889 33.378 32.500 -0.018 0.000 1.039 136 K HN 0.713 nan 8.250 nan 0.000 0.455 137 T N -1.484 113.081 114.554 0.018 0.000 2.788 137 T HA 0.053 4.389 4.350 -0.025 0.000 0.287 137 T C 1.055 175.778 174.700 0.039 0.000 1.007 137 T CA -0.438 61.681 62.100 0.032 0.000 1.005 137 T CB 0.306 69.213 68.868 0.065 0.000 1.012 137 T HN 0.536 nan 8.240 nan 0.000 0.530 138 F N 0.677 120.556 119.950 -0.120 0.000 2.134 138 F HA 0.008 4.520 4.527 -0.025 0.000 0.299 138 F C 1.782 177.530 175.800 -0.087 0.000 1.097 138 F CA 1.168 59.075 58.000 -0.156 0.000 1.264 138 F CB -0.497 38.340 39.000 -0.272 0.000 1.001 138 F HN 0.626 nan 8.300 nan 0.000 0.479 139 F N 1.553 121.479 119.950 -0.040 0.000 2.134 139 F HA -0.156 4.356 4.527 -0.024 0.000 0.299 139 F C 2.097 177.855 175.800 -0.070 0.000 1.097 139 F CA 1.958 59.929 58.000 -0.048 0.000 1.264 139 F CB -0.945 38.091 39.000 0.061 0.000 1.001 139 F HN -0.061 nan 8.300 nan 0.000 0.479 140 D N 0.067 120.401 120.400 -0.110 0.000 2.144 140 D HA -0.169 4.456 4.640 -0.025 0.000 0.199 140 D C 1.856 178.016 176.300 -0.233 0.000 0.984 140 D CA 1.098 54.989 54.000 -0.181 0.000 0.834 140 D CB -0.394 40.386 40.800 -0.034 0.000 0.955 140 D HN 0.291 nan 8.370 nan 0.000 0.465 141 N N -0.210 118.341 118.700 -0.248 0.000 2.409 141 N HA 0.008 4.734 4.740 -0.025 0.000 0.179 141 N C 1.369 176.678 175.510 -0.335 0.000 1.032 141 N CA 0.672 53.567 53.050 -0.259 0.000 0.898 141 N CB 0.210 38.554 38.487 -0.237 0.000 0.971 141 N HN 0.116 nan 8.380 nan 0.000 0.441 142 A N 0.604 123.149 122.820 -0.458 0.000 2.063 142 A HA 0.071 4.376 4.320 -0.025 0.000 0.211 142 A C 2.016 179.429 177.584 -0.284 0.000 1.177 142 A CA 0.265 52.057 52.037 -0.409 0.000 0.759 142 A CB -0.034 18.637 19.000 -0.549 0.000 0.857 142 A HN 0.054 nan 8.150 nan 0.000 0.468 143 K N 0.090 120.253 120.400 -0.395 0.000 2.081 143 K HA -0.336 3.969 4.320 -0.025 0.000 0.222 143 K C 2.148 178.651 176.600 -0.161 0.000 1.055 143 K CA 1.985 58.056 56.287 -0.360 0.000 0.954 143 K CB -0.391 31.858 32.500 -0.417 0.000 0.732 143 K HN 0.453 nan 8.250 nan 0.000 0.458 144 A N 0.145 122.881 122.820 -0.139 0.000 1.917 144 A HA -0.189 4.117 4.320 -0.025 0.000 0.219 144 A C 2.090 179.643 177.584 -0.053 0.000 1.182 144 A CA 2.373 54.363 52.037 -0.080 0.000 0.633 144 A CB -0.484 18.470 19.000 -0.077 0.000 0.819 144 A HN 0.350 nan 8.150 nan 0.000 0.448 145 S N -0.848 114.813 115.700 -0.065 0.000 2.558 145 S HA 0.268 4.723 4.470 -0.025 0.000 0.217 145 S C 0.569 175.172 174.600 0.005 0.000 0.975 145 S CA -0.241 57.939 58.200 -0.034 0.000 0.912 145 S CB -0.290 62.880 63.200 -0.051 0.000 0.776 145 S HN 0.423 nan 8.310 nan 0.000 0.526 146 L N 1.900 123.135 121.223 0.020 0.000 2.439 146 L HA 0.143 4.468 4.340 -0.025 0.000 0.269 146 L C 1.050 177.984 176.870 0.107 0.000 1.179 146 L CA -0.480 54.420 54.840 0.100 0.000 0.828 146 L CB 0.392 42.547 42.059 0.159 0.000 1.106 146 L HN 0.009 nan 8.230 nan 0.000 0.467 147 D N 0.124 120.609 120.400 0.142 0.000 2.218 147 D HA -0.052 4.574 4.640 -0.025 0.000 0.204 147 D C -0.038 176.344 176.300 0.137 0.000 0.976 147 D CA 1.091 55.165 54.000 0.124 0.000 0.853 147 D CB 0.260 41.142 40.800 0.136 0.000 0.939 147 D HN 0.364 nan 8.370 nan 0.000 0.481 148 S N -0.653 115.155 115.700 0.180 0.000 2.566 148 S HA 0.277 4.732 4.470 -0.025 0.000 0.273 148 S C -2.717 172.024 174.600 0.235 0.000 1.157 148 S CA -1.038 57.272 58.200 0.184 0.000 0.938 148 S CB 2.782 66.099 63.200 0.195 0.000 1.087 148 S HN -0.101 nan 8.310 nan 0.000 0.474 149 P HA 0.180 nan 4.420 nan 0.000 0.231 149 P C -0.356 177.273 177.300 0.548 0.000 1.756 149 P CA 0.043 63.315 63.100 0.287 0.000 0.990 149 P CB -0.593 31.217 31.700 0.184 0.000 1.973 150 V N -0.325 119.921 119.914 0.553 0.000 3.159 150 V HA 0.888 4.993 4.120 -0.025 0.000 0.308 150 V C -1.279 175.004 176.094 0.316 0.000 1.190 150 V CA -1.555 60.972 62.300 0.378 0.000 1.037 150 V CB 2.377 34.297 31.823 0.162 0.000 1.060 150 V HN 0.131 nan 8.190 nan 0.000 0.437 151 F N 0.256 120.091 119.950 -0.192 0.000 2.591 151 F HA 0.949 5.461 4.527 -0.024 0.000 0.309 151 F C -0.407 175.136 175.800 -0.428 0.000 1.098 151 F CA -0.179 57.535 58.000 -0.477 0.000 0.937 151 F CB 1.669 40.124 39.000 -0.909 0.000 1.250 151 F HN 0.901 nan 8.300 nan 0.000 0.447 152 T N 0.463 114.810 114.554 -0.344 0.000 2.887 152 T HA 0.876 5.211 4.350 -0.025 0.000 0.288 152 T C -0.845 173.617 174.700 -0.397 0.000 1.021 152 T CA -0.612 61.185 62.100 -0.504 0.000 1.000 152 T CB 1.613 70.077 68.868 -0.674 0.000 1.034 152 T HN 1.316 nan 8.240 nan 0.000 0.467 153 A N 1.826 124.353 122.820 -0.488 0.000 2.304 153 A HA 0.648 4.953 4.320 -0.025 0.000 0.314 153 A C -0.574 176.675 177.584 -0.559 0.000 1.187 153 A CA -0.640 51.108 52.037 -0.482 0.000 0.810 153 A CB 0.853 19.758 19.000 -0.159 0.000 1.183 153 A HN 0.834 nan 8.150 nan 0.000 0.487 154 D N 3.407 123.488 120.400 -0.532 0.000 2.513 154 D HA 0.316 4.941 4.640 -0.025 0.000 0.295 154 D C -0.576 175.541 176.300 -0.306 0.000 1.202 154 D CA -0.111 53.716 54.000 -0.288 0.000 0.849 154 D CB 0.008 40.758 40.800 -0.085 0.000 1.116 154 D HN 0.464 nan 8.370 nan 0.000 0.502 155 L N 1.067 122.078 121.223 -0.354 0.000 2.426 155 L HA 0.518 4.843 4.340 -0.025 0.000 0.271 155 L C 1.398 178.171 176.870 -0.163 0.000 1.169 155 L CA -0.478 54.099 54.840 -0.440 0.000 0.836 155 L CB 1.089 42.780 42.059 -0.615 0.000 1.112 155 L HN 0.230 nan 8.230 nan 0.000 0.465 156 G N 0.982 109.742 108.800 -0.066 0.000 2.437 156 G HA2 0.321 4.267 3.960 -0.025 0.000 0.319 156 G HA3 0.321 4.267 3.960 -0.025 0.000 0.319 156 G C -1.570 173.422 174.900 0.153 0.000 1.158 156 G CA -0.339 44.806 45.100 0.075 0.000 0.899 156 G HN 0.502 nan 8.290 nan 0.000 0.502 157 Y N 0.782 121.041 120.300 -0.069 0.000 2.477 157 Y HA 0.294 4.832 4.550 -0.021 0.000 0.349 157 Y C 1.019 176.865 175.900 -0.089 0.000 0.977 157 Y CA -0.218 57.715 58.100 -0.278 0.000 1.214 157 Y CB -0.718 37.338 38.460 -0.673 0.000 1.124 157 Y HN 0.928 nan 8.280 nan 0.000 0.521 158 H N 2.786 121.566 119.070 -0.482 0.000 2.820 158 H HA -0.161 4.381 4.556 -0.022 0.000 0.295 158 H C -0.232 174.974 175.328 -0.204 0.000 1.187 158 H CA 0.241 56.024 56.048 -0.441 0.000 1.144 158 H CB -1.066 28.266 29.762 -0.716 0.000 1.354 158 H HN 0.749 nan 8.280 nan 0.000 0.395 163 G N -0.611 108.183 108.800 -0.010 0.000 3.222 163 G HA2 0.805 4.750 3.960 -0.025 0.000 0.263 163 G HA3 0.805 4.750 3.960 -0.025 0.000 0.263 163 G C -1.493 173.337 174.900 -0.116 0.000 1.312 163 G CA -0.618 44.426 45.100 -0.093 0.000 0.934 163 G HN 0.565 nan 8.290 nan 0.000 0.577 164 T N -0.665 113.769 114.554 -0.200 0.000 2.916 164 T HA 0.523 4.858 4.350 -0.025 0.000 0.305 164 T C -1.954 172.555 174.700 -0.319 0.000 1.119 164 T CA -0.175 61.834 62.100 -0.151 0.000 1.008 164 T CB 1.750 70.600 68.868 -0.030 0.000 1.129 164 T HN 0.311 nan 8.240 nan 0.000 0.480 165 Y N 2.185 122.441 120.300 -0.074 0.000 2.326 165 Y HA 0.494 5.031 4.550 -0.022 0.000 0.331 165 Y C 0.111 175.976 175.900 -0.058 0.000 0.962 165 Y CA -1.004 57.032 58.100 -0.107 0.000 1.167 165 Y CB 1.283 39.731 38.460 -0.020 0.000 1.148 165 Y HN 0.476 nan 8.280 nan 0.000 0.463 166 N N 3.310 121.963 118.700 -0.078 0.000 2.370 166 N HA 0.482 5.207 4.740 -0.025 0.000 0.303 166 N C -1.593 173.796 175.510 -0.202 0.000 1.103 166 N CA -0.534 52.472 53.050 -0.073 0.000 0.848 166 N CB 1.496 39.733 38.487 -0.418 0.000 1.235 166 N HN 0.326 nan 8.380 nan 0.000 0.496 167 F N -0.306 119.802 119.950 0.263 0.000 2.518 167 F HA 0.477 4.990 4.527 -0.023 0.000 0.323 167 F C 1.167 177.214 175.800 0.412 0.000 1.129 167 F CA -0.422 57.784 58.000 0.344 0.000 0.920 167 F CB 1.968 41.186 39.000 0.364 0.000 1.160 167 F HN 0.662 nan 8.300 nan 0.000 0.440 168 G N 2.474 111.586 108.800 0.520 0.000 2.175 168 G HA2 -0.237 3.708 3.960 -0.025 0.000 0.244 168 G HA3 -0.237 3.708 3.960 -0.025 0.000 0.244 168 G C -0.400 174.802 174.900 0.503 0.000 0.982 168 G CA 0.177 45.558 45.100 0.469 0.000 0.641 168 G HN 1.038 nan 8.290 nan 0.000 0.527 169 F N -1.769 118.302 119.950 0.202 0.000 2.713 169 F HA 0.796 5.309 4.527 -0.024 0.000 0.311 169 F C -1.385 174.525 175.800 0.183 0.000 1.141 169 F CA -2.606 55.496 58.000 0.170 0.000 0.939 169 F CB 0.644 39.734 39.000 0.149 0.000 1.325 169 F HN -0.028 nan 8.300 nan 0.000 0.453 170 I N 2.430 123.102 120.570 0.172 0.000 2.354 170 I HA 0.247 4.402 4.170 -0.025 0.000 0.286 170 I C -0.603 175.638 176.117 0.207 0.000 1.007 170 I CA -0.217 61.170 61.300 0.144 0.000 1.167 170 I CB 0.939 39.078 38.000 0.231 0.000 1.320 170 I HN 0.536 nan 8.210 nan 0.000 0.458 171 D N 4.617 125.089 120.400 0.121 0.000 2.367 171 D HA 0.001 4.627 4.640 -0.025 0.000 0.255 171 D C 1.354 177.612 176.300 -0.069 0.000 1.300 171 D CA 0.105 54.181 54.000 0.128 0.000 0.959 171 D CB 0.782 41.653 40.800 0.118 0.000 1.064 171 D HN 0.642 nan 8.370 nan 0.000 0.509 172 T N -0.070 114.443 114.554 -0.068 0.000 3.228 172 T HA -0.063 4.272 4.350 -0.025 0.000 0.261 172 T C 1.415 175.774 174.700 -0.569 0.000 1.171 172 T CA 0.510 62.400 62.100 -0.350 0.000 1.056 172 T CB -0.013 68.768 68.868 -0.146 0.000 0.938 172 T HN 0.198 nan 8.240 nan 0.000 0.539 173 T N 0.722 115.062 114.554 -0.358 0.000 3.014 173 T HA 0.460 4.795 4.350 -0.025 0.000 0.250 173 T C 2.087 176.599 174.700 -0.313 0.000 1.060 173 T CA 0.393 62.321 62.100 -0.287 0.000 1.040 173 T CB -0.163 68.634 68.868 -0.119 0.000 0.971 173 T HN 0.561 nan 8.240 nan 0.000 0.497 174 A N 0.785 123.382 122.820 -0.372 0.000 2.208 174 A HA 0.320 4.625 4.320 -0.025 0.000 0.209 174 A C 0.524 177.927 177.584 -0.301 0.000 1.161 174 A CA 0.286 52.155 52.037 -0.280 0.000 0.782 174 A CB -0.397 18.518 19.000 -0.142 0.000 0.816 174 A HN 0.676 nan 8.150 nan 0.000 0.477 175 Y N -2.706 117.326 120.300 -0.446 0.000 2.669 175 Y HA 0.702 5.235 4.550 -0.028 0.000 0.335 175 Y C -0.169 175.610 175.900 -0.202 0.000 1.116 175 Y CA -0.888 57.016 58.100 -0.326 0.000 1.081 175 Y CB 0.528 38.705 38.460 -0.473 0.000 1.297 175 Y HN -0.009 nan 8.280 nan 0.000 0.484 176 T N -1.137 113.467 114.554 0.083 0.000 2.912 176 T HA 0.725 5.060 4.350 -0.025 0.000 0.288 176 T C 0.465 175.241 174.700 0.127 0.000 1.030 176 T CA -0.070 62.043 62.100 0.021 0.000 1.020 176 T CB 1.001 69.865 68.868 -0.007 0.000 1.056 176 T HN 2.188 nan 8.240 nan 0.000 0.480 177 G N 2.066 110.902 108.800 0.062 0.000 2.528 177 G HA2 -0.105 3.841 3.960 -0.025 0.000 0.262 177 G HA3 -0.105 3.841 3.960 -0.025 0.000 0.262 177 G C -0.108 174.876 174.900 0.140 0.000 1.200 177 G CA -0.072 45.066 45.100 0.064 0.000 0.951 177 G HN 1.276 nan 8.290 nan 0.000 0.566 178 S N -0.532 115.209 115.700 0.068 0.000 2.664 178 S HA 0.719 5.174 4.470 -0.025 0.000 0.304 178 S C 0.305 174.848 174.600 -0.095 0.000 1.099 178 S CA -0.485 57.743 58.200 0.047 0.000 1.003 178 S CB 1.492 64.707 63.200 0.026 0.000 1.092 178 S HN 0.651 nan 8.310 nan 0.000 0.525 179 I N 1.978 122.439 120.570 -0.181 0.000 2.365 179 I HA 0.238 4.394 4.170 -0.025 0.000 0.291 179 I C -0.076 175.890 176.117 -0.253 0.000 1.004 179 I CA -0.140 60.939 61.300 -0.370 0.000 1.311 179 I CB 1.191 38.862 38.000 -0.548 0.000 1.401 179 I HN 0.420 nan 8.210 nan 0.000 0.491 180 T N 5.799 120.191 114.554 -0.271 0.000 2.743 180 T HA 0.410 4.745 4.350 -0.025 0.000 0.292 180 T C -0.566 174.015 174.700 -0.199 0.000 0.972 180 T CA -0.323 61.701 62.100 -0.126 0.000 0.967 180 T CB 0.199 69.023 68.868 -0.072 0.000 0.926 180 T HN 0.147 nan 8.240 nan 0.000 0.459 181 Y N 1.508 121.783 120.300 -0.041 0.000 2.320 181 Y HA 0.574 5.110 4.550 -0.023 0.000 0.324 181 Y C 1.064 176.968 175.900 0.008 0.000 1.190 181 Y CA -0.451 57.624 58.100 -0.041 0.000 1.215 181 Y CB 1.615 40.052 38.460 -0.039 0.000 1.221 181 Y HN 0.481 nan 8.280 nan 0.000 0.486 182 T N 1.359 116.013 114.554 0.167 0.000 2.909 182 T HA 0.741 5.076 4.350 -0.025 0.000 0.299 182 T C -0.201 174.619 174.700 0.201 0.000 1.073 182 T CA -0.528 61.679 62.100 0.178 0.000 0.999 182 T CB 0.675 69.666 68.868 0.206 0.000 1.098 182 T HN 0.876 nan 8.240 nan 0.000 0.477 183 A N 2.283 125.224 122.820 0.201 0.000 2.245 183 A HA 0.656 4.961 4.320 -0.025 0.000 0.279 183 A C 0.437 178.168 177.584 0.245 0.000 1.290 183 A CA 0.035 52.186 52.037 0.190 0.000 0.819 183 A CB -0.288 18.800 19.000 0.147 0.000 1.173 183 A HN 1.127 nan 8.150 nan 0.000 0.508 184 S N -2.826 112.959 115.700 0.141 0.000 2.562 184 S HA 0.445 4.900 4.470 -0.025 0.000 0.274 184 S C 0.140 174.713 174.600 -0.045 0.000 1.160 184 S CA 0.206 58.432 58.200 0.044 0.000 0.933 184 S CB 1.080 64.326 63.200 0.077 0.000 1.100 184 S HN 1.462 nan 8.310 nan 0.000 0.468 185 T N 1.786 116.214 114.554 -0.211 0.000 3.069 185 T HA 0.269 4.604 4.350 -0.025 0.000 0.252 185 T C 1.417 175.963 174.700 -0.256 0.000 1.053 185 T CA -0.031 61.804 62.100 -0.441 0.000 0.964 185 T CB -0.133 68.254 68.868 -0.802 0.000 1.005 185 T HN 0.527 nan 8.240 nan 0.000 0.532 186 K N 1.869 122.194 120.400 -0.125 0.000 2.097 186 K HA -0.175 4.130 4.320 -0.025 0.000 0.214 186 K C 2.263 178.825 176.600 -0.063 0.000 1.052 186 K CA 2.092 58.335 56.287 -0.073 0.000 0.932 186 K CB -0.255 32.231 32.500 -0.022 0.000 0.716 186 K HN 0.524 nan 8.250 nan 0.000 0.455 187 Q N -1.670 118.116 119.800 -0.023 0.000 2.319 187 Q HA 0.167 4.492 4.340 -0.025 0.000 0.202 187 Q C 0.622 176.474 176.000 -0.246 0.000 0.896 187 Q CA 0.485 56.263 55.803 -0.043 0.000 0.942 187 Q CB 1.085 29.909 28.738 0.145 0.000 1.083 187 Q HN 0.535 nan 8.270 nan 0.000 0.510 188 G N 0.755 109.433 108.800 -0.203 0.000 2.143 188 G HA2 -0.254 3.691 3.960 -0.025 0.000 0.249 188 G HA3 -0.254 3.691 3.960 -0.025 0.000 0.249 188 G C -0.227 174.642 174.900 -0.052 0.000 0.981 188 G CA -0.098 44.886 45.100 -0.193 0.000 0.665 188 G HN 0.220 nan 8.290 nan 0.000 0.528 189 F N -1.564 118.530 119.950 0.239 0.000 2.557 189 F HA 0.732 5.245 4.527 -0.024 0.000 0.336 189 F C 0.345 176.389 175.800 0.407 0.000 1.058 189 F CA -1.803 56.401 58.000 0.341 0.000 0.988 189 F CB 0.724 39.903 39.000 0.299 0.000 1.275 189 F HN 0.006 nan 8.300 nan 0.000 0.488 190 W N 1.898 123.631 121.300 0.722 0.000 1.606 190 W HA 0.279 4.925 4.660 -0.023 0.000 0.455 190 W C 0.103 176.943 176.519 0.535 0.000 0.711 190 W CA -0.200 57.515 57.345 0.617 0.000 1.876 190 W CB -0.228 29.545 29.460 0.522 0.000 1.776 190 W HN 0.324 nan 8.180 nan 0.000 0.229 191 E N 3.648 124.211 120.200 0.604 0.000 2.229 191 E HA 0.161 4.496 4.350 -0.025 0.000 0.283 191 E C -0.101 176.801 176.600 0.503 0.000 1.030 191 E CA -0.482 56.212 56.400 0.489 0.000 0.836 191 E CB 0.875 30.780 29.700 0.342 0.000 1.068 191 E HN 0.353 nan 8.360 nan 0.000 0.401 192 W N 2.370 123.786 121.300 0.194 0.000 3.039 192 W HA 0.541 5.185 4.660 -0.026 0.000 0.354 192 W C -1.637 174.940 176.519 0.097 0.000 1.206 192 W CA -1.098 56.328 57.345 0.136 0.000 1.134 192 W CB 0.493 30.029 29.460 0.126 0.000 1.493 192 W HN 0.235 nan 8.180 nan 0.000 0.591 193 T N 2.003 116.575 114.554 0.030 0.000 2.847 193 T HA 0.288 4.623 4.350 -0.025 0.000 0.291 193 T C -0.357 174.167 174.700 -0.293 0.000 0.998 193 T CA -0.227 61.742 62.100 -0.220 0.000 0.967 193 T CB 1.401 70.263 68.868 -0.011 0.000 0.954 193 T HN 0.512 nan 8.240 nan 0.000 0.441 194 S N 1.738 117.048 115.700 -0.650 0.000 2.580 194 S HA 0.243 4.698 4.470 -0.025 0.000 0.274 194 S C 1.574 176.183 174.600 0.015 0.000 1.329 194 S CA -0.333 57.665 58.200 -0.336 0.000 1.036 194 S CB 0.545 63.554 63.200 -0.318 0.000 0.919 194 S HN 0.830 nan 8.310 nan 0.000 0.515 195 T N 1.248 115.903 114.554 0.169 0.000 3.129 195 T HA 0.518 4.854 4.350 -0.025 0.000 0.251 195 T C 0.942 175.794 174.700 0.253 0.000 1.117 195 T CA 0.292 62.515 62.100 0.205 0.000 1.034 195 T CB -0.495 68.501 68.868 0.213 0.000 0.968 195 T HN 1.231 nan 8.240 nan 0.000 0.526 196 G N 0.559 109.488 108.800 0.215 0.000 2.350 196 G HA2 0.405 4.350 3.960 -0.025 0.000 0.282 196 G HA3 0.405 4.350 3.960 -0.025 0.000 0.282 196 G C -1.725 173.086 174.900 -0.149 0.000 1.314 196 G CA -0.492 44.557 45.100 -0.085 0.000 0.915 196 G HN 0.831 nan 8.290 nan 0.000 0.499 197 Y N -2.760 117.010 120.300 -0.883 0.000 2.725 197 Y HA 0.923 5.458 4.550 -0.025 0.000 0.333 197 Y C -0.425 175.057 175.900 -0.696 0.000 1.242 197 Y CA -1.073 56.660 58.100 -0.612 0.000 1.059 197 Y CB 1.098 39.358 38.460 -0.335 0.000 1.306 197 Y HN 2.071 nan 8.280 nan 0.000 0.454 198 A N 0.819 123.369 122.820 -0.450 0.000 2.520 198 A HA 0.728 5.033 4.320 -0.025 0.000 0.298 198 A C -2.180 175.301 177.584 -0.172 0.000 1.051 198 A CA -0.779 51.076 52.037 -0.304 0.000 0.690 198 A CB 1.629 20.577 19.000 -0.087 0.000 1.281 198 A HN 0.914 nan 8.150 nan 0.000 0.402 199 V N 2.753 122.648 119.914 -0.031 0.000 2.357 199 V HA 0.646 4.751 4.120 -0.025 0.000 0.284 199 V C 1.154 177.241 176.094 -0.012 0.000 1.018 199 V CA 0.857 63.202 62.300 0.075 0.000 0.841 199 V CB 0.144 32.040 31.823 0.121 0.000 0.991 199 V HN 2.328 nan 8.190 nan 0.000 0.437 200 G N 5.440 114.237 108.800 -0.005 0.000 2.574 200 G HA2 -0.284 3.662 3.960 -0.025 0.000 0.286 200 G HA3 -0.284 3.662 3.960 -0.025 0.000 0.286 200 G C 0.846 175.717 174.900 -0.048 0.000 1.212 200 G CA 0.340 45.415 45.100 -0.040 0.000 0.979 200 G HN 0.757 nan 8.290 nan 0.000 0.557 201 S N 1.886 117.556 115.700 -0.051 0.000 2.671 201 S HA 0.383 4.839 4.470 -0.025 0.000 0.220 201 S C 1.772 176.344 174.600 -0.047 0.000 0.951 201 S CA 1.097 59.268 58.200 -0.048 0.000 0.932 201 S CB -0.120 63.053 63.200 -0.044 0.000 0.777 201 S HN 1.132 nan 8.310 nan 0.000 0.508 202 G N 1.348 110.117 108.800 -0.052 0.000 2.781 202 G HA2 0.271 4.216 3.960 -0.025 0.000 0.157 202 G HA3 0.271 4.216 3.960 -0.025 0.000 0.157 202 G C 0.073 174.939 174.900 -0.057 0.000 1.823 202 G CA 0.297 45.363 45.100 -0.056 0.000 0.932 202 G HN 0.414 nan 8.290 nan 0.000 0.398 203 F N -1.098 118.740 119.950 -0.187 0.000 2.914 203 F HA 0.686 5.199 4.527 -0.024 0.000 0.379 203 F C -0.569 175.068 175.800 -0.272 0.000 1.324 203 F CA -0.961 56.893 58.000 -0.243 0.000 1.112 203 F CB 1.809 40.701 39.000 -0.180 0.000 1.574 203 F HN 0.212 nan 8.300 nan 0.000 0.483 204 S N 1.084 116.628 115.700 -0.261 0.000 2.680 204 S HA 0.464 4.920 4.470 -0.025 0.000 0.262 204 S C -1.186 173.389 174.600 -0.042 0.000 1.138 204 S CA -0.547 57.627 58.200 -0.045 0.000 1.072 204 S CB 1.176 64.432 63.200 0.093 0.000 1.097 204 S HN 0.727 nan 8.310 nan 0.000 0.468 205 T N 1.638 116.180 114.554 -0.021 0.000 3.041 205 T HA 0.486 4.821 4.350 -0.025 0.000 0.321 205 T C -0.928 173.802 174.700 0.050 0.000 1.184 205 T CA -0.380 61.737 62.100 0.029 0.000 1.050 205 T CB 1.181 70.086 68.868 0.061 0.000 1.159 205 T HN 0.307 nan 8.240 nan 0.000 0.469 206 S N 4.395 120.119 115.700 0.039 0.000 2.481 206 S HA 0.543 4.998 4.470 -0.025 0.000 0.276 206 S C 0.042 174.644 174.600 0.004 0.000 1.247 206 S CA -0.447 57.768 58.200 0.025 0.000 1.053 206 S CB -0.161 63.052 63.200 0.022 0.000 0.925 206 S HN 0.560 nan 8.310 nan 0.000 0.491 212 G N 1.555 110.299 108.800 -0.095 0.000 2.721 212 G HA2 0.708 4.653 3.960 -0.025 0.000 0.296 212 G HA3 0.708 4.653 3.960 -0.025 0.000 0.296 212 G C -0.928 174.073 174.900 0.168 0.000 1.383 212 G CA -0.744 44.401 45.100 0.074 0.000 0.788 212 G HN 0.618 nan 8.290 nan 0.000 0.500 213 I N -2.546 118.211 120.570 0.312 0.000 2.689 213 I HA 0.840 4.995 4.170 -0.025 0.000 0.299 213 I C 0.091 176.550 176.117 0.571 0.000 1.059 213 I CA -1.393 60.164 61.300 0.430 0.000 1.055 213 I CB 2.454 40.562 38.000 0.180 0.000 1.243 213 I HN 0.666 nan 8.210 nan 0.000 0.425 214 A N 3.327 126.534 122.820 0.645 0.000 2.350 214 A HA 0.398 4.703 4.320 -0.025 0.000 0.293 214 A C -0.710 177.164 177.584 0.483 0.000 1.231 214 A CA -0.042 52.314 52.037 0.532 0.000 0.883 214 A CB -0.109 19.082 19.000 0.318 0.000 1.133 214 A HN 0.728 nan 8.150 nan 0.000 0.533 215 D N 2.723 123.360 120.400 0.396 0.000 2.440 215 D HA 0.237 4.862 4.640 -0.025 0.000 0.252 215 D C 1.340 177.814 176.300 0.291 0.000 1.180 215 D CA 0.250 54.446 54.000 0.326 0.000 0.894 215 D CB 1.098 42.049 40.800 0.252 0.000 1.111 215 D HN 0.463 nan 8.370 nan 0.000 0.544 216 T N -0.201 114.517 114.554 0.273 0.000 3.072 216 T HA 0.029 4.364 4.350 -0.025 0.000 0.266 216 T C 1.710 176.563 174.700 0.255 0.000 1.127 216 T CA 0.703 62.957 62.100 0.256 0.000 1.107 216 T CB 0.048 69.070 68.868 0.255 0.000 0.910 216 T HN 0.300 nan 8.240 nan 0.000 0.513 217 G N 0.485 109.425 108.800 0.234 0.000 2.920 217 G HA2 0.213 4.159 3.960 -0.025 0.000 0.208 217 G HA3 0.213 4.159 3.960 -0.025 0.000 0.208 217 G C 0.361 175.377 174.900 0.194 0.000 1.159 217 G CA -0.026 45.198 45.100 0.207 0.000 0.784 217 G HN 0.506 nan 8.290 nan 0.000 0.535 218 T N 0.202 114.885 114.554 0.215 0.000 2.797 218 T HA 0.379 4.714 4.350 -0.025 0.000 0.279 218 T C 1.338 176.170 174.700 0.221 0.000 0.991 218 T CA -0.368 61.858 62.100 0.209 0.000 0.979 218 T CB 1.921 70.921 68.868 0.221 0.000 0.943 218 T HN -0.019 nan 8.240 nan 0.000 0.444 219 T N 3.121 117.788 114.554 0.189 0.000 2.770 219 T HA 0.111 4.447 4.350 -0.025 0.000 0.263 219 T C 1.034 175.781 174.700 0.078 0.000 1.039 219 T CA 0.956 63.152 62.100 0.159 0.000 1.142 219 T CB -0.111 68.804 68.868 0.079 0.000 0.868 219 T HN 0.331 nan 8.240 nan 0.000 0.435 220 L N 0.299 121.509 121.223 -0.022 0.000 2.544 220 L HA 0.590 4.915 4.340 -0.025 0.000 0.256 220 L C -0.476 176.259 176.870 -0.225 0.000 1.097 220 L CA -1.228 53.464 54.840 -0.247 0.000 0.812 220 L CB 0.387 42.117 42.059 -0.549 0.000 1.440 220 L HN 0.087 nan 8.230 nan 0.000 0.496 221 L N 0.594 121.561 121.223 -0.427 0.000 2.294 221 L HA 0.383 4.708 4.340 -0.025 0.000 0.283 221 L C -1.376 175.124 176.870 -0.616 0.000 1.015 221 L CA 0.021 54.611 54.840 -0.417 0.000 0.831 221 L CB 0.396 42.212 42.059 -0.406 0.000 1.217 221 L HN 0.184 nan 8.230 nan 0.000 0.420 222 Y N 6.056 126.178 120.300 -0.297 0.000 2.369 222 Y HA 0.608 5.144 4.550 -0.023 0.000 0.337 222 Y C -0.187 175.512 175.900 -0.334 0.000 0.961 222 Y CA -0.357 57.592 58.100 -0.253 0.000 1.186 222 Y CB 1.054 39.420 38.460 -0.156 0.000 1.139 222 Y HN 0.471 nan 8.280 nan 0.000 0.494 223 L N 4.994 126.085 121.223 -0.220 0.000 2.279 223 L HA 0.644 4.970 4.340 -0.025 0.000 0.262 223 L C -2.465 174.317 176.870 -0.147 0.000 1.019 223 L CA -2.771 51.913 54.840 -0.259 0.000 0.823 223 L CB 2.213 44.036 42.059 -0.393 0.000 1.358 223 L HN 0.316 nan 8.230 nan 0.000 0.432 224 P HA 0.007 nan 4.420 nan 0.000 0.268 224 P C 0.040 177.303 177.300 -0.062 0.000 1.208 224 P CA 0.029 63.082 63.100 -0.079 0.000 0.777 224 P CB 0.672 32.326 31.700 -0.078 0.000 0.875 225 A N 2.833 125.648 122.820 -0.007 0.000 1.903 225 A HA -0.254 4.051 4.320 -0.025 0.000 0.219 225 A C 2.033 179.630 177.584 0.022 0.000 1.191 225 A CA 2.909 54.967 52.037 0.036 0.000 0.638 225 A CB -2.206 16.826 19.000 0.053 0.000 0.823 225 A HN 0.658 nan 8.150 nan 0.000 0.451 226 T N -2.206 112.346 114.554 -0.003 0.000 2.708 226 T HA -0.139 4.196 4.350 -0.025 0.000 0.266 226 T C 1.709 176.382 174.700 -0.044 0.000 1.037 226 T CA 1.677 63.777 62.100 0.001 0.000 1.146 226 T CB -0.970 67.904 68.868 0.010 0.000 0.865 226 T HN 0.124 nan 8.240 nan 0.000 0.435 227 V N 1.465 121.285 119.914 -0.156 0.000 2.307 227 V HA -0.125 3.980 4.120 -0.025 0.000 0.245 227 V C 2.976 178.927 176.094 -0.239 0.000 1.045 227 V CA 1.398 63.483 62.300 -0.358 0.000 1.024 227 V CB -0.797 30.684 31.823 -0.570 0.000 0.651 227 V HN 0.386 nan 8.190 nan 0.000 0.449 228 V N -0.329 119.467 119.914 -0.197 0.000 2.332 228 V HA -0.274 3.831 4.120 -0.025 0.000 0.248 228 V C 2.667 178.697 176.094 -0.105 0.000 1.055 228 V CA 2.382 64.572 62.300 -0.183 0.000 1.038 228 V CB -0.779 30.989 31.823 -0.092 0.000 0.651 228 V HN 0.596 nan 8.190 nan 0.000 0.450 229 S N -0.220 115.477 115.700 -0.006 0.000 2.368 229 S HA -0.182 4.274 4.470 -0.025 0.000 0.225 229 S C 2.122 176.751 174.600 0.048 0.000 1.030 229 S CA 1.553 59.795 58.200 0.069 0.000 0.999 229 S CB -0.334 62.938 63.200 0.119 0.000 0.844 229 S HN 0.631 nan 8.310 nan 0.000 0.459 230 A N -0.324 122.518 122.820 0.036 0.000 1.969 230 A HA -0.030 4.275 4.320 -0.025 0.000 0.218 230 A C 1.952 179.549 177.584 0.023 0.000 1.169 230 A CA 1.518 53.592 52.037 0.061 0.000 0.635 230 A CB -0.903 18.181 19.000 0.140 0.000 0.810 230 A HN 0.772 nan 8.150 nan 0.000 0.445 231 Y N -1.238 118.963 120.300 -0.165 0.000 2.153 231 Y HA -0.170 4.364 4.550 -0.027 0.000 0.289 231 Y C 2.042 177.697 175.900 -0.409 0.000 1.127 231 Y CA 1.721 59.626 58.100 -0.324 0.000 1.131 231 Y CB -0.490 37.615 38.460 -0.591 0.000 0.995 231 Y HN 0.403 nan 8.280 nan 0.000 0.505 232 W N 0.201 121.397 121.300 -0.173 0.000 2.421 232 W HA -0.073 4.575 4.660 -0.020 0.000 0.270 232 W C 2.508 178.930 176.519 -0.162 0.000 1.233 232 W CA 1.020 58.224 57.345 -0.235 0.000 1.226 232 W CB -0.413 28.830 29.460 -0.361 0.000 1.121 232 W HN 0.173 nan 8.180 nan 0.000 0.579 233 A N -0.290 122.562 122.820 0.052 0.000 2.121 233 A HA -0.177 4.128 4.320 -0.025 0.000 0.218 233 A C 1.878 179.450 177.584 -0.020 0.000 1.154 233 A CA 1.066 53.131 52.037 0.046 0.000 0.679 233 A CB -0.304 18.718 19.000 0.037 0.000 0.795 233 A HN 0.183 nan 8.150 nan 0.000 0.458 234 Q N -0.538 119.182 119.800 -0.133 0.000 2.425 234 Q HA 0.121 4.446 4.340 -0.025 0.000 0.204 234 Q C -0.158 175.753 176.000 -0.148 0.000 0.933 234 Q CA 0.394 56.095 55.803 -0.170 0.000 0.939 234 Q CB 0.086 28.660 28.738 -0.274 0.000 1.044 234 Q HN 0.394 nan 8.270 nan 0.000 0.513 235 V N 2.321 122.184 119.914 -0.084 0.000 2.347 235 V HA 0.198 4.303 4.120 -0.025 0.000 0.280 235 V C 0.138 176.293 176.094 0.103 0.000 1.021 235 V CA -0.824 61.485 62.300 0.016 0.000 0.847 235 V CB 1.330 33.224 31.823 0.119 0.000 0.990 235 V HN 0.112 nan 8.190 nan 0.000 0.444 236 S N 3.015 118.763 115.700 0.080 0.000 2.525 236 S HA 0.473 4.928 4.470 -0.025 0.000 0.285 236 S C 0.884 175.559 174.600 0.125 0.000 1.283 236 S CA 0.194 58.447 58.200 0.088 0.000 1.072 236 S CB 0.648 63.887 63.200 0.064 0.000 0.867 236 S HN 2.123 nan 8.310 nan 0.000 0.492 237 G N 1.863 110.730 108.800 0.111 0.000 2.851 237 G HA2 0.145 4.090 3.960 -0.025 0.000 0.272 237 G HA3 0.145 4.090 3.960 -0.025 0.000 0.272 237 G C -0.451 174.530 174.900 0.135 0.000 1.100 237 G CA -0.267 44.899 45.100 0.111 0.000 1.197 237 G HN 1.601 nan 8.290 nan 0.000 0.561 238 K N -2.377 118.069 120.400 0.076 0.000 4.586 238 K HA 0.444 4.749 4.320 -0.025 0.000 0.588 238 K C -0.702 175.796 176.600 -0.170 0.000 1.138 238 K CA -0.177 56.130 56.287 0.033 0.000 0.957 238 K CB -0.341 32.162 32.500 0.006 0.000 1.322 238 K HN 0.968 nan 8.250 nan 0.000 0.567 239 S N 0.820 116.294 115.700 -0.376 0.000 2.499 239 S HA 0.497 4.952 4.470 -0.025 0.000 0.275 239 S C -0.744 173.681 174.600 -0.292 0.000 1.257 239 S CA -0.443 57.378 58.200 -0.631 0.000 1.050 239 S CB 0.484 63.213 63.200 -0.785 0.000 0.937 239 S HN 0.460 nan 8.310 nan 0.000 0.490 240 S N 2.646 118.214 115.700 -0.221 0.000 2.433 240 S HA 0.244 4.699 4.470 -0.025 0.000 0.310 240 S C 1.237 175.785 174.600 -0.087 0.000 1.097 240 S CA -0.764 57.368 58.200 -0.112 0.000 1.103 240 S CB 1.386 64.550 63.200 -0.059 0.000 0.992 240 S HN 0.871 nan 8.310 nan 0.000 0.469 241 S N 2.586 118.243 115.700 -0.072 0.000 2.428 241 S HA -0.102 4.353 4.470 -0.025 0.000 0.230 241 S C 1.832 176.412 174.600 -0.032 0.000 1.014 241 S CA 1.044 59.213 58.200 -0.052 0.000 0.957 241 S CB -0.348 62.824 63.200 -0.045 0.000 0.784 241 S HN 0.686 nan 8.310 nan 0.000 0.499 242 S N 1.403 117.085 115.700 -0.030 0.000 2.395 242 S HA 0.088 4.543 4.470 -0.025 0.000 0.225 242 S C 1.748 176.336 174.600 -0.020 0.000 1.027 242 S CA 0.745 58.930 58.200 -0.024 0.000 0.965 242 S CB -0.690 62.496 63.200 -0.023 0.000 0.812 242 S HN 0.360 nan 8.310 nan 0.000 0.482 243 V N 1.302 121.210 119.914 -0.010 0.000 2.878 243 V HA 0.316 4.421 4.120 -0.025 0.000 0.250 243 V C 1.676 177.793 176.094 0.039 0.000 1.075 243 V CA 0.857 63.162 62.300 0.009 0.000 1.096 243 V CB -0.868 30.988 31.823 0.054 0.000 0.724 243 V HN 0.766 nan 8.190 nan 0.000 0.467 244 G N -0.164 108.657 108.800 0.036 0.000 2.204 244 G HA2 0.166 4.111 3.960 -0.025 0.000 0.244 244 G HA3 0.166 4.111 3.960 -0.025 0.000 0.244 244 G C 0.317 175.290 174.900 0.122 0.000 1.062 244 G CA 0.066 45.198 45.100 0.052 0.000 0.798 244 G HN 1.358 nan 8.290 nan 0.000 0.496 245 G N -1.956 106.883 108.800 0.065 0.000 2.324 245 G HA2 0.528 4.473 3.960 -0.025 0.000 0.293 245 G HA3 0.528 4.473 3.960 -0.025 0.000 0.293 245 G C -0.815 173.964 174.900 -0.200 0.000 1.297 245 G CA -0.621 44.480 45.100 0.001 0.000 0.853 245 G HN 0.694 nan 8.290 nan 0.000 0.535 246 Y N 0.015 120.094 120.300 -0.368 0.000 2.359 246 Y HA 0.437 4.973 4.550 -0.023 0.000 0.330 246 Y C 1.206 176.734 175.900 -0.620 0.000 1.143 246 Y CA 0.395 58.128 58.100 -0.612 0.000 1.318 246 Y CB 1.369 39.121 38.460 -1.181 0.000 1.234 246 Y HN 0.579 nan 8.280 nan 0.000 0.522 247 V N 1.863 121.616 119.914 -0.268 0.000 3.001 247 V HA 0.854 4.960 4.120 -0.025 0.000 0.314 247 V C -1.012 175.072 176.094 -0.017 0.000 1.099 247 V CA -1.339 60.889 62.300 -0.119 0.000 0.989 247 V CB 2.098 33.898 31.823 -0.038 0.000 1.040 247 V HN 0.617 nan 8.190 nan 0.000 0.434 248 F N -0.566 119.328 119.950 -0.094 0.000 2.668 248 F HA 0.964 5.478 4.527 -0.023 0.000 0.309 248 F C -3.262 172.574 175.800 0.059 0.000 1.117 248 F CA -2.926 55.076 58.000 0.004 0.000 0.951 248 F CB 1.122 40.185 39.000 0.106 0.000 1.323 248 F HN 0.354 nan 8.300 nan 0.000 0.451 249 P HA 0.112 nan 4.420 nan 0.000 0.266 249 P C 0.472 177.777 177.300 0.008 0.000 1.215 249 P CA -0.063 63.052 63.100 0.025 0.000 0.763 249 P CB 0.608 32.372 31.700 0.108 0.000 0.806 250 c N 2.045 120.565 118.600 -0.133 0.000 2.397 250 c HA -0.139 4.417 4.570 -0.025 0.000 0.286 250 c C 2.433 176.585 174.090 0.103 0.000 1.308 250 c CA 1.970 58.253 56.329 -0.078 0.000 1.805 250 c CB -1.804 40.661 42.510 -0.075 0.000 1.952 250 c HN 0.655 nan 8.230 nan 0.000 0.518 251 S N 0.279 116.045 115.700 0.110 0.000 2.558 251 S HA 0.359 4.814 4.470 -0.025 0.000 0.217 251 S C 0.767 175.465 174.600 0.162 0.000 0.975 251 S CA 0.477 58.749 58.200 0.121 0.000 0.912 251 S CB -0.169 63.079 63.200 0.080 0.000 0.776 251 S HN 0.563 nan 8.310 nan 0.000 0.526 252 A N 2.295 125.261 122.820 0.243 0.000 2.366 252 A HA 0.528 4.833 4.320 -0.025 0.000 0.249 252 A C 0.531 178.239 177.584 0.206 0.000 1.084 252 A CA -0.139 52.039 52.037 0.235 0.000 0.794 252 A CB -0.031 19.158 19.000 0.316 0.000 1.034 252 A HN 0.517 nan 8.150 nan 0.000 0.491 253 T N 1.079 115.699 114.554 0.110 0.000 2.758 253 T HA 0.569 4.904 4.350 -0.025 0.000 0.285 253 T C -0.163 174.534 174.700 -0.005 0.000 0.981 253 T CA -0.483 61.656 62.100 0.065 0.000 0.965 253 T CB 0.373 69.266 68.868 0.040 0.000 0.927 253 T HN 0.418 nan 8.240 nan 0.000 0.448 254 L N 5.071 126.274 121.223 -0.032 0.000 2.349 254 L HA 0.417 4.742 4.340 -0.025 0.000 0.275 254 L C -1.645 175.172 176.870 -0.088 0.000 1.115 254 L CA -1.984 52.786 54.840 -0.117 0.000 0.820 254 L CB 0.443 42.428 42.059 -0.123 0.000 1.135 254 L HN 0.455 nan 8.230 nan 0.000 0.445 255 P HA 0.191 nan 4.420 nan 0.000 0.279 255 P C -0.644 176.676 177.300 0.033 0.000 1.252 255 P CA -0.578 62.462 63.100 -0.100 0.000 0.811 255 P CB 1.299 32.873 31.700 -0.209 0.000 1.035 256 S N 0.701 116.416 115.700 0.025 0.000 2.617 256 S HA 0.477 4.933 4.470 -0.025 0.000 0.259 256 S C -0.520 174.201 174.600 0.202 0.000 1.301 256 S CA -0.338 57.897 58.200 0.058 0.000 0.984 256 S CB 0.140 63.321 63.200 -0.032 0.000 0.954 256 S HN 0.435 nan 8.310 nan 0.000 0.572 257 F N 0.170 120.126 119.950 0.011 0.000 2.539 257 F HA 0.514 5.027 4.527 -0.023 0.000 0.318 257 F C -0.570 175.275 175.800 0.075 0.000 1.135 257 F CA -0.302 57.727 58.000 0.047 0.000 0.915 257 F CB 2.003 40.953 39.000 -0.082 0.000 1.176 257 F HN 0.668 nan 8.300 nan 0.000 0.440 258 T N 7.250 121.484 114.554 -0.533 0.000 2.797 258 T HA 0.537 4.872 4.350 -0.025 0.000 0.279 258 T C -0.997 173.555 174.700 -0.248 0.000 0.991 258 T CA -0.244 61.683 62.100 -0.288 0.000 0.979 258 T CB 0.549 69.331 68.868 -0.144 0.000 0.943 258 T HN 0.396 nan 8.240 nan 0.000 0.444 259 F N 0.304 120.236 119.950 -0.031 0.000 2.522 259 F HA 0.865 5.381 4.527 -0.018 0.000 0.324 259 F C 0.277 176.183 175.800 0.177 0.000 1.077 259 F CA -1.449 56.636 58.000 0.141 0.000 0.944 259 F CB 0.911 40.124 39.000 0.354 0.000 1.175 259 F HN 0.595 nan 8.300 nan 0.000 0.468 260 G N 1.322 110.398 108.800 0.460 0.000 2.377 260 G HA2 0.544 4.490 3.960 -0.025 0.000 0.299 260 G HA3 0.544 4.490 3.960 -0.025 0.000 0.299 260 G C -1.639 173.421 174.900 0.266 0.000 1.150 260 G CA -0.845 44.437 45.100 0.302 0.000 0.847 260 G HN 0.718 nan 8.290 nan 0.000 0.501 261 V N 2.879 122.840 119.914 0.078 0.000 2.385 261 V HA 0.636 4.742 4.120 -0.025 0.000 0.277 261 V C 1.021 177.138 176.094 0.038 0.000 1.012 261 V CA 0.465 62.805 62.300 0.068 0.000 0.832 261 V CB 0.103 31.814 31.823 -0.188 0.000 1.028 261 V HN 1.639 nan 8.190 nan 0.000 0.436 262 G N 4.971 113.833 108.800 0.102 0.000 2.583 262 G HA2 -0.296 3.649 3.960 -0.025 0.000 0.292 262 G HA3 -0.296 3.649 3.960 -0.025 0.000 0.292 262 G C 0.972 175.872 174.900 -0.000 0.000 1.203 262 G CA 0.513 45.648 45.100 0.058 0.000 0.987 262 G HN 0.772 nan 8.290 nan 0.000 0.554 263 S N 1.310 116.989 115.700 -0.036 0.000 2.593 263 S HA 0.559 5.014 4.470 -0.025 0.000 0.217 263 S C 1.097 175.609 174.600 -0.148 0.000 0.966 263 S CA 1.090 59.235 58.200 -0.091 0.000 0.914 263 S CB 0.159 63.319 63.200 -0.068 0.000 0.776 263 S HN 1.416 nan 8.310 nan 0.000 0.523 264 A N 2.285 125.029 122.820 -0.128 0.000 2.257 264 A HA 0.739 5.044 4.320 -0.025 0.000 0.289 264 A C 0.212 177.664 177.584 -0.219 0.000 1.095 264 A CA -0.615 51.325 52.037 -0.161 0.000 0.836 264 A CB 0.648 19.571 19.000 -0.128 0.000 1.111 264 A HN 0.269 nan 8.150 nan 0.000 0.497 265 R N 0.514 120.867 120.500 -0.245 0.000 2.621 265 R HA 0.451 4.776 4.340 -0.025 0.000 0.284 265 R C -1.644 174.453 176.300 -0.338 0.000 0.998 265 R CA -0.588 55.335 56.100 -0.295 0.000 0.895 265 R CB 1.471 31.594 30.300 -0.296 0.000 1.195 265 R HN 0.558 nan 8.270 nan 0.000 0.450 266 I N 3.153 123.397 120.570 -0.543 0.000 2.339 266 I HA 0.309 4.464 4.170 -0.025 0.000 0.290 266 I C 0.191 176.019 176.117 -0.482 0.000 0.994 266 I CA -0.938 59.998 61.300 -0.607 0.000 1.191 266 I CB 1.745 39.082 38.000 -1.105 0.000 1.343 266 I HN 0.222 nan 8.210 nan 0.000 0.458 267 V N 7.425 127.178 119.914 -0.269 0.000 2.394 267 V HA 0.419 4.525 4.120 -0.025 0.000 0.282 267 V C 0.307 176.311 176.094 -0.149 0.000 1.031 267 V CA -0.536 61.657 62.300 -0.178 0.000 0.881 267 V CB 1.905 33.634 31.823 -0.157 0.000 0.982 267 V HN 0.438 nan 8.190 nan 0.000 0.451 268 I N 7.354 127.884 120.570 -0.067 0.000 2.307 268 I HA 0.332 4.487 4.170 -0.025 0.000 0.289 268 I C -2.274 173.679 176.117 -0.274 0.000 1.021 268 I CA -1.975 59.240 61.300 -0.141 0.000 1.224 268 I CB 1.759 39.833 38.000 0.122 0.000 1.376 268 I HN 0.413 nan 8.210 nan 0.000 0.470 269 P HA -0.000 nan 4.420 nan 0.000 0.267 269 P C 1.070 178.215 177.300 -0.258 0.000 1.200 269 P CA 0.067 62.898 63.100 -0.448 0.000 0.772 269 P CB 0.740 32.054 31.700 -0.643 0.000 0.855 270 G N 1.842 110.577 108.800 -0.108 0.000 2.479 270 G HA2 -0.247 3.699 3.960 -0.025 0.000 0.220 270 G HA3 -0.247 3.699 3.960 -0.025 0.000 0.220 270 G C 1.075 175.991 174.900 0.027 0.000 1.115 270 G CA 0.476 45.565 45.100 -0.020 0.000 0.757 270 G HN 0.398 nan 8.290 nan 0.000 0.560 271 D N -0.204 120.208 120.400 0.019 0.000 2.144 271 D HA -0.088 4.537 4.640 -0.025 0.000 0.199 271 D C 1.936 178.342 176.300 0.177 0.000 0.984 271 D CA 0.646 54.707 54.000 0.102 0.000 0.834 271 D CB -0.174 40.652 40.800 0.042 0.000 0.955 271 D HN 0.363 nan 8.370 nan 0.000 0.465 272 Y N 0.349 120.529 120.300 -0.200 0.000 2.421 272 Y HA 0.021 4.559 4.550 -0.020 0.000 0.292 272 Y C 2.199 178.154 175.900 0.091 0.000 1.136 272 Y CA 0.007 58.046 58.100 -0.102 0.000 1.255 272 Y CB -0.614 37.780 38.460 -0.110 0.000 0.991 272 Y HN 0.039 nan 8.280 nan 0.000 0.552 273 I N -0.760 119.959 120.570 0.247 0.000 3.251 273 I HA -0.071 4.084 4.170 -0.025 0.000 0.277 273 I C 0.471 176.828 176.117 0.400 0.000 1.268 273 I CA 0.412 61.866 61.300 0.256 0.000 1.449 273 I CB -0.045 37.962 38.000 0.012 0.000 1.083 273 I HN -0.072 nan 8.210 nan 0.000 0.464 274 D N 0.506 121.102 120.400 0.327 0.000 2.317 274 D HA 0.061 4.687 4.640 -0.025 0.000 0.252 274 D C 0.023 176.501 176.300 0.297 0.000 1.174 274 D CA -0.012 54.265 54.000 0.462 0.000 0.866 274 D CB 0.698 41.745 40.800 0.411 0.000 1.127 274 D HN 0.018 nan 8.370 nan 0.000 0.467 275 F N 2.202 122.396 119.950 0.408 0.000 2.647 275 F HA 0.325 4.837 4.527 -0.024 0.000 0.300 275 F C 1.494 177.449 175.800 0.259 0.000 1.106 275 F CA 0.425 58.626 58.000 0.335 0.000 1.313 275 F CB 0.216 39.442 39.000 0.376 0.000 1.007 275 F HN 0.611 nan 8.300 nan 0.000 0.536 276 G N 0.988 109.955 108.800 0.278 0.000 2.860 276 G HA2 -0.208 3.737 3.960 -0.025 0.000 0.553 276 G HA3 -0.208 3.737 3.960 -0.025 0.000 0.553 276 G C -2.846 172.119 174.900 0.107 0.000 1.439 276 G CA -1.503 43.688 45.100 0.151 0.000 0.879 276 G HN -0.008 nan 8.290 nan 0.000 0.545 277 P HA 0.148 nan 4.420 nan 0.000 0.264 277 P C 1.680 178.990 177.300 0.016 0.000 1.193 277 P CA 0.315 63.414 63.100 -0.002 0.000 0.763 277 P CB 0.263 31.957 31.700 -0.009 0.000 0.810 278 I N -0.327 120.247 120.570 0.008 0.000 2.423 278 I HA -0.118 4.037 4.170 -0.025 0.000 0.254 278 I C 0.365 176.458 176.117 -0.040 0.000 1.151 278 I CA 1.650 62.943 61.300 -0.012 0.000 1.421 278 I CB -0.052 37.946 38.000 -0.003 0.000 1.079 278 I HN 0.117 nan 8.210 nan 0.000 0.431 279 S N -0.074 115.609 115.700 -0.028 0.000 2.541 279 S HA 0.358 4.813 4.470 -0.025 0.000 0.271 279 S C -0.372 174.216 174.600 -0.021 0.000 1.133 279 S CA -0.532 57.650 58.200 -0.029 0.000 0.876 279 S CB 1.854 65.036 63.200 -0.030 0.000 1.105 279 S HN 0.321 nan 8.310 nan 0.000 0.470 280 T N 2.451 116.993 114.554 -0.020 0.000 2.800 280 T HA 0.362 4.697 4.350 -0.025 0.000 0.283 280 T C 1.144 175.835 174.700 -0.015 0.000 0.999 280 T CA 1.401 63.492 62.100 -0.016 0.000 1.176 280 T CB -0.207 68.651 68.868 -0.016 0.000 0.973 280 T HN 1.390 nan 8.240 nan 0.000 0.519 281 G N 2.957 111.749 108.800 -0.013 0.000 2.203 281 G HA2 -0.151 3.794 3.960 -0.025 0.000 0.231 281 G HA3 -0.151 3.794 3.960 -0.025 0.000 0.231 281 G C 0.169 175.060 174.900 -0.014 0.000 1.058 281 G CA -0.260 44.833 45.100 -0.012 0.000 0.781 281 G HN 1.175 nan 8.290 nan 0.000 0.496 282 S N -2.214 113.434 115.700 -0.086 0.000 3.517 282 S HA -0.192 4.263 4.470 -0.025 0.000 0.856 282 S C 0.692 175.179 174.600 -0.189 0.000 1.185 282 S CA 0.655 58.774 58.200 -0.135 0.000 0.946 282 S CB -0.677 62.478 63.200 -0.075 0.000 0.834 282 S HN 1.492 nan 8.310 nan 0.000 0.279 283 c N 4.262 122.610 118.600 -0.419 0.000 2.454 283 c HA 0.749 5.304 4.570 -0.025 0.000 0.336 283 c C 0.201 174.153 174.090 -0.229 0.000 1.189 283 c CA -0.658 55.409 56.329 -0.437 0.000 1.877 283 c CB 0.892 42.877 42.510 -0.876 0.000 2.348 283 c HN 0.773 nan 8.230 nan 0.000 0.508 284 F N 1.682 121.616 119.950 -0.026 0.000 2.404 284 F HA 0.548 5.061 4.527 -0.024 0.000 0.345 284 F C 0.781 176.849 175.800 0.446 0.000 1.110 284 F CA -0.060 58.028 58.000 0.147 0.000 1.130 284 F CB 0.679 39.757 39.000 0.130 0.000 1.129 284 F HN 0.684 nan 8.300 nan 0.000 0.500 285 G N 2.686 111.364 108.800 -0.204 0.000 2.444 285 G HA2 0.393 4.338 3.960 -0.025 0.000 0.268 285 G HA3 0.393 4.338 3.960 -0.025 0.000 0.268 285 G C 0.756 175.654 174.900 -0.003 0.000 1.203 285 G CA -0.261 44.950 45.100 0.185 0.000 0.835 285 G HN 1.006 nan 8.290 nan 0.000 0.543 286 G N 0.009 108.958 108.800 0.249 0.000 2.880 286 G HA2 0.205 4.151 3.960 -0.025 0.000 0.209 286 G HA3 0.205 4.151 3.960 -0.025 0.000 0.209 286 G C 0.479 175.243 174.900 -0.227 0.000 1.157 286 G CA -0.078 45.036 45.100 0.023 0.000 0.779 286 G HN 0.503 nan 8.290 nan 0.000 0.539 287 I N 1.231 121.682 120.570 -0.198 0.000 2.382 287 I HA 0.333 4.489 4.170 -0.025 0.000 0.285 287 I C -0.867 175.155 176.117 -0.158 0.000 1.007 287 I CA -0.622 60.440 61.300 -0.398 0.000 1.142 287 I CB 1.702 39.220 38.000 -0.802 0.000 1.289 287 I HN -0.042 nan 8.210 nan 0.000 0.453 288 Q N 3.346 122.953 119.800 -0.321 0.000 2.416 288 Q HA 0.475 4.800 4.340 -0.025 0.000 0.279 288 Q C -0.315 175.673 176.000 -0.021 0.000 1.101 288 Q CA -0.631 55.105 55.803 -0.112 0.000 0.830 288 Q CB 2.378 31.026 28.738 -0.150 0.000 1.402 288 Q HN 0.608 nan 8.270 nan 0.000 0.445 295 A N 1.916 124.753 122.820 0.030 0.000 1.958 295 A HA 0.203 4.508 4.320 -0.025 0.000 0.221 295 A C 2.087 179.674 177.584 0.006 0.000 1.178 295 A CA 2.128 54.176 52.037 0.017 0.000 0.642 295 A CB -1.399 17.617 19.000 0.027 0.000 0.816 295 A HN 1.189 nan 8.150 nan 0.000 0.453 296 G N -1.449 107.355 108.800 0.005 0.000 2.838 296 G HA2 0.241 4.187 3.960 -0.025 0.000 0.210 296 G HA3 0.241 4.187 3.960 -0.025 0.000 0.210 296 G C 1.233 176.115 174.900 -0.030 0.000 1.153 296 G CA 0.666 45.761 45.100 -0.007 0.000 0.778 296 G HN 0.449 nan 8.290 nan 0.000 0.539 297 I N 0.011 120.548 120.570 -0.055 0.000 2.494 297 I HA 0.234 4.390 4.170 -0.025 0.000 0.250 297 I C 2.304 178.390 176.117 -0.052 0.000 1.112 297 I CA 1.325 62.570 61.300 -0.091 0.000 1.438 297 I CB 0.182 38.069 38.000 -0.189 0.000 1.111 297 I HN 0.246 nan 8.210 nan 0.000 0.431 298 G N 0.988 109.767 108.800 -0.035 0.000 2.213 298 G HA2 -0.231 3.714 3.960 -0.025 0.000 0.236 298 G HA3 -0.231 3.714 3.960 -0.025 0.000 0.236 298 G C 0.200 175.091 174.900 -0.015 0.000 0.991 298 G CA 0.108 45.199 45.100 -0.014 0.000 0.629 298 G HN 0.289 nan 8.290 nan 0.000 0.517 299 I N 0.477 121.022 120.570 -0.040 0.000 2.841 299 I HA 0.380 4.535 4.170 -0.025 0.000 0.298 299 I C -1.277 174.802 176.117 -0.063 0.000 1.304 299 I CA -1.158 60.115 61.300 -0.043 0.000 1.019 299 I CB 1.741 39.711 38.000 -0.051 0.000 1.282 299 I HN 0.004 nan 8.210 nan 0.000 0.432 300 N N 6.953 125.618 118.700 -0.058 0.000 2.514 300 N HA 0.489 5.214 4.740 -0.025 0.000 0.277 300 N C -1.019 174.447 175.510 -0.073 0.000 1.126 300 N CA 0.082 53.075 53.050 -0.095 0.000 0.978 300 N CB 1.526 39.928 38.487 -0.141 0.000 1.106 300 N HN 0.378 nan 8.380 nan 0.000 0.461 301 I N 2.035 122.556 120.570 -0.082 0.000 2.410 301 I HA 0.259 4.414 4.170 -0.025 0.000 0.286 301 I C -0.637 175.441 176.117 -0.065 0.000 1.009 301 I CA -0.630 60.682 61.300 0.021 0.000 1.111 301 I CB 0.973 39.035 38.000 0.103 0.000 1.262 301 I HN 0.255 nan 8.210 nan 0.000 0.443 302 F N 4.985 124.994 119.950 0.098 0.000 2.451 302 F HA 0.384 4.896 4.527 -0.026 0.000 0.356 302 F C 1.241 177.130 175.800 0.148 0.000 1.178 302 F CA -0.211 57.835 58.000 0.076 0.000 1.210 302 F CB 0.590 39.680 39.000 0.150 0.000 1.504 302 F HN 0.477 nan 8.300 nan 0.000 0.598 303 G N 1.368 110.295 108.800 0.211 0.000 2.508 303 G HA2 0.004 3.949 3.960 -0.025 0.000 0.278 303 G HA3 0.004 3.949 3.960 -0.025 0.000 0.278 303 G C 0.759 175.810 174.900 0.250 0.000 1.389 303 G CA -0.400 44.840 45.100 0.233 0.000 1.050 303 G HN 0.400 nan 8.290 nan 0.000 0.522 304 D N -1.030 119.529 120.400 0.265 0.000 2.158 304 D HA -0.149 4.477 4.640 -0.025 0.000 0.197 304 D C 2.668 179.158 176.300 0.316 0.000 0.995 304 D CA 0.807 54.989 54.000 0.304 0.000 0.846 304 D CB -0.342 40.708 40.800 0.418 0.000 0.941 304 D HN 0.053 nan 8.370 nan 0.000 0.456 305 V N 1.122 121.216 119.914 0.300 0.000 2.392 305 V HA -0.262 3.843 4.120 -0.025 0.000 0.249 305 V C 2.406 178.704 176.094 0.340 0.000 1.059 305 V CA 2.019 64.517 62.300 0.329 0.000 1.051 305 V CB -0.548 31.417 31.823 0.236 0.000 0.658 305 V HN 0.243 nan 8.190 nan 0.000 0.455 306 A N -0.874 122.124 122.820 0.296 0.000 1.911 306 A HA 0.098 4.404 4.320 -0.025 0.000 0.212 306 A C 2.100 179.962 177.584 0.463 0.000 1.189 306 A CA 0.706 52.982 52.037 0.398 0.000 0.639 306 A CB -0.285 18.864 19.000 0.248 0.000 0.839 306 A HN 0.455 nan 8.150 nan 0.000 0.449 307 L N 0.626 122.067 121.223 0.364 0.000 2.083 307 L HA -0.205 4.120 4.340 -0.025 0.000 0.209 307 L C 2.547 179.547 176.870 0.215 0.000 1.083 307 L CA 1.865 56.882 54.840 0.295 0.000 0.752 307 L CB -0.579 41.609 42.059 0.216 0.000 0.899 307 L HN 0.556 nan 8.230 nan 0.000 0.433 308 K N 1.032 121.565 120.400 0.222 0.000 2.442 308 K HA -0.063 4.242 4.320 -0.025 0.000 0.198 308 K C 1.568 178.340 176.600 0.287 0.000 1.042 308 K CA 1.235 57.630 56.287 0.179 0.000 0.958 308 K CB -0.071 32.528 32.500 0.165 0.000 0.766 308 K HN 0.235 nan 8.250 nan 0.000 0.474 309 A N 0.830 123.866 122.820 0.360 0.000 2.251 309 A HA 0.462 4.767 4.320 -0.025 0.000 0.209 309 A C 0.703 178.403 177.584 0.193 0.000 1.187 309 A CA 0.274 52.496 52.037 0.308 0.000 0.823 309 A CB -0.043 19.092 19.000 0.225 0.000 0.846 309 A HN 0.509 nan 8.150 nan 0.000 0.486 310 A N -1.409 121.529 122.820 0.196 0.000 2.583 310 A HA 0.655 4.960 4.320 -0.025 0.000 0.289 310 A C -1.281 176.364 177.584 0.102 0.000 1.151 310 A CA -0.572 51.556 52.037 0.152 0.000 0.695 310 A CB 0.464 19.605 19.000 0.236 0.000 1.290 310 A HN 0.621 nan 8.150 nan 0.000 0.419 311 F N 1.532 121.426 119.950 -0.094 0.000 2.391 311 F HA 0.583 5.095 4.527 -0.024 0.000 0.359 311 F C -0.596 174.984 175.800 -0.366 0.000 1.122 311 F CA -0.450 57.443 58.000 -0.178 0.000 1.120 311 F CB 1.144 40.069 39.000 -0.125 0.000 1.142 311 F HN 0.282 nan 8.300 nan 0.000 0.483 312 V N 7.228 126.641 119.914 -0.835 0.000 2.370 312 V HA 0.360 4.466 4.120 -0.025 0.000 0.279 312 V C -0.381 175.072 176.094 -1.068 0.000 1.029 312 V CA -0.838 60.862 62.300 -1.001 0.000 0.870 312 V CB 1.165 32.445 31.823 -0.905 0.000 0.984 312 V HN 0.543 nan 8.190 nan 0.000 0.451 313 V N 5.794 125.070 119.914 -1.062 0.000 2.347 313 V HA 0.441 4.546 4.120 -0.025 0.000 0.280 313 V C -0.579 174.949 176.094 -0.944 0.000 1.021 313 V CA -0.316 61.503 62.300 -0.802 0.000 0.847 313 V CB 1.163 32.683 31.823 -0.504 0.000 0.990 313 V HN 0.686 nan 8.190 nan 0.000 0.444 314 F N 3.903 123.200 119.950 -1.088 0.000 2.303 314 F HA 0.375 4.888 4.527 -0.024 0.000 0.368 314 F C 0.754 176.133 175.800 -0.702 0.000 1.105 314 F CA -0.640 56.540 58.000 -1.367 0.000 1.153 314 F CB 0.605 38.050 39.000 -2.591 0.000 1.362 314 F HN 0.414 nan 8.300 nan 0.000 0.511 315 N N 2.388 121.055 118.700 -0.054 0.000 2.415 315 N HA 0.103 4.828 4.740 -0.025 0.000 0.246 315 N C 0.795 176.600 175.510 0.492 0.000 1.078 315 N CA 0.061 53.239 53.050 0.213 0.000 0.942 315 N CB 1.397 39.999 38.487 0.191 0.000 1.140 315 N HN 0.758 nan 8.380 nan 0.000 0.501 316 G N 2.170 111.340 108.800 0.616 0.000 3.424 316 G HA2 0.306 4.251 3.960 -0.025 0.000 0.263 316 G HA3 0.306 4.251 3.960 -0.025 0.000 0.263 316 G C 0.655 175.815 174.900 0.434 0.000 1.310 316 G CA -0.158 45.386 45.100 0.740 0.000 1.089 316 G HN 0.729 nan 8.290 nan 0.000 0.534 317 A N -0.332 122.677 122.820 0.314 0.000 2.346 317 A HA 0.418 4.723 4.320 -0.025 0.000 0.255 317 A C 1.614 179.295 177.584 0.161 0.000 1.113 317 A CA 0.242 52.394 52.037 0.191 0.000 0.798 317 A CB 0.005 19.085 19.000 0.133 0.000 1.073 317 A HN 0.195 nan 8.150 nan 0.000 0.502 318 T N 1.744 116.359 114.554 0.103 0.000 3.723 318 T HA 0.138 4.473 4.350 -0.025 0.000 0.266 318 T C -2.078 172.662 174.700 0.067 0.000 1.209 318 T CA 1.022 63.166 62.100 0.073 0.000 0.988 318 T CB -1.432 67.463 68.868 0.045 0.000 0.962 318 T HN 0.541 nan 8.240 nan 0.000 0.587 319 P HA 0.532 nan 4.420 nan 0.000 0.349 319 P C -1.172 176.290 177.300 0.269 0.000 1.466 319 P CA -0.615 62.650 63.100 0.274 0.000 1.360 319 P CB 2.429 34.288 31.700 0.265 0.000 2.250 320 T N -0.859 113.898 114.554 0.339 0.000 2.868 320 T HA 0.720 5.055 4.350 -0.025 0.000 0.306 320 T C -1.426 173.408 174.700 0.224 0.000 1.224 320 T CA -0.746 61.517 62.100 0.272 0.000 1.012 320 T CB 1.059 70.054 68.868 0.211 0.000 1.221 320 T HN 0.175 nan 8.240 nan 0.000 0.499 321 L N 1.533 122.798 121.223 0.070 0.000 2.333 321 L HA 0.815 5.140 4.340 -0.025 0.000 0.280 321 L C 0.343 176.958 176.870 -0.425 0.000 1.004 321 L CA -0.232 54.410 54.840 -0.330 0.000 0.820 321 L CB 1.321 43.133 42.059 -0.412 0.000 1.247 321 L HN 1.159 nan 8.230 nan 0.000 0.416 322 G N 3.310 111.639 108.800 -0.785 0.000 2.415 322 G HA2 0.612 4.558 3.960 -0.025 0.000 0.327 322 G HA3 0.612 4.558 3.960 -0.025 0.000 0.327 322 G C -1.490 172.809 174.900 -1.002 0.000 1.182 322 G CA -0.202 44.290 45.100 -1.013 0.000 0.924 322 G HN 0.298 nan 8.290 nan 0.000 0.470 323 F N 0.870 120.445 119.950 -0.625 0.000 2.520 323 F HA 0.746 5.258 4.527 -0.026 0.000 0.322 323 F C 0.411 175.990 175.800 -0.369 0.000 1.103 323 F CA -0.487 57.239 58.000 -0.456 0.000 0.926 323 F CB 2.835 41.598 39.000 -0.394 0.000 1.154 323 F HN 0.706 nan 8.300 nan 0.000 0.453 324 A N 1.470 124.232 122.820 -0.097 0.000 2.572 324 A HA 0.755 5.061 4.320 -0.025 0.000 0.295 324 A C -0.972 176.610 177.584 -0.003 0.000 1.072 324 A CA -0.710 51.256 52.037 -0.118 0.000 0.691 324 A CB 1.293 20.094 19.000 -0.333 0.000 1.291 324 A HN 0.574 nan 8.150 nan 0.000 0.404 325 S N 0.434 116.130 115.700 -0.007 0.000 2.632 325 S HA 0.588 5.043 4.470 -0.025 0.000 0.267 325 S C 0.142 174.781 174.600 0.065 0.000 1.276 325 S CA -0.290 57.916 58.200 0.012 0.000 0.998 325 S CB 0.712 63.895 63.200 -0.028 0.000 0.953 325 S HN 0.769 nan 8.310 nan 0.000 0.547 326 K N 0.000 120.437 120.400 0.061 0.000 2.780 326 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 326 K CA 0.000 56.328 56.287 0.069 0.000 0.838 326 K CB 0.000 32.569 32.500 0.116 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543