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 1avr_1_A DATA FIRST_RESID 3 DATA SEQUENCE QVLRGTVTDF PGFDERADAE TLRKAMKGLG TDEESILTLL TSRSNAQRQE DATA SEQUENCE ISAAFKTLFG RDLLDDLKSE LTGKFEKLIV ALMKPSRLYD AYELKHALKG DATA SEQUENCE AGTNEKVLTE IIASRTPEEL RAIKQVYEEE YGSSLEDDVV GDTSGYYQRM DATA SEQUENCE LVVLLQANRD PDAGIDEAQV EQDAQALFQA GELKWGTDEE KFITIFGTRS DATA SEQUENCE VSHLRKVFDK YMTISGFQIE ETIDRETSGN LEQLLLAVVK SIRSIPAYLA DATA SEQUENCE ETLYYAMKGA GTDDHTLIRV MVSRSEIDLF NIRKEFRKNF ATSLYSMIKG DATA SEQUENCE DTSGDYKKAL LLLCGED 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.021 176.000 0.035 0.000 1.003 3 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 3 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 4 V N 1.997 121.929 119.914 0.030 0.000 2.408 4 V HA 0.170 4.293 4.120 0.005 0.000 0.267 4 V C -0.513 175.600 176.094 0.031 0.000 1.047 4 V CA -0.259 62.053 62.300 0.021 0.000 0.937 4 V CB 0.455 32.281 31.823 0.004 0.000 0.999 4 V HN 0.385 nan 8.190 nan 0.000 0.472 5 L N 6.521 127.764 121.223 0.034 0.000 2.331 5 L HA 0.436 4.779 4.340 0.005 0.000 0.278 5 L C 0.380 177.267 176.870 0.029 0.000 1.106 5 L CA 0.579 55.449 54.840 0.050 0.000 0.824 5 L CB 0.622 42.712 42.059 0.051 0.000 1.142 5 L HN 0.578 nan 8.230 nan 0.000 0.443 6 R N 2.133 122.662 120.500 0.049 0.000 2.480 6 R HA 0.643 4.986 4.340 0.005 0.000 0.306 6 R C -0.191 176.155 176.300 0.077 0.000 0.958 6 R CA -0.485 55.609 56.100 -0.010 0.000 0.861 6 R CB 1.501 31.687 30.300 -0.191 0.000 1.171 6 R HN 0.804 nan 8.270 nan 0.000 0.445 7 G N 0.014 108.840 108.800 0.043 0.000 2.537 7 G HA2 0.191 4.154 3.960 0.005 0.000 0.297 7 G HA3 0.191 4.154 3.960 0.005 0.000 0.297 7 G C 0.660 175.629 174.900 0.114 0.000 1.310 7 G CA -0.141 45.010 45.100 0.084 0.000 1.027 7 G HN 0.645 nan 8.290 nan 0.000 0.505 8 T N -3.606 111.021 114.554 0.121 0.000 3.023 8 T HA 0.304 4.657 4.350 0.005 0.000 0.253 8 T C 0.248 174.994 174.700 0.076 0.000 1.038 8 T CA -0.015 62.167 62.100 0.137 0.000 0.962 8 T CB 0.300 69.251 68.868 0.138 0.000 1.018 8 T HN 0.240 nan 8.240 nan 0.000 0.521 9 V N 3.011 122.953 119.914 0.046 0.000 2.487 9 V HA 0.691 4.815 4.120 0.005 0.000 0.298 9 V C 0.150 176.252 176.094 0.013 0.000 1.028 9 V CA -0.569 61.746 62.300 0.026 0.000 0.860 9 V CB 1.655 33.482 31.823 0.006 0.000 0.991 9 V HN 0.685 nan 8.190 nan 0.000 0.427 10 T N -0.083 114.481 114.554 0.017 0.000 2.888 10 T HA 0.490 4.843 4.350 0.005 0.000 0.288 10 T C -0.669 174.036 174.700 0.009 0.000 1.063 10 T CA -0.940 61.162 62.100 0.004 0.000 1.010 10 T CB 1.740 70.608 68.868 0.001 0.000 1.214 10 T HN 0.451 nan 8.240 nan 0.000 0.533 11 D N 1.003 121.397 120.400 -0.011 0.000 2.458 11 D HA 0.126 4.769 4.640 0.005 0.000 0.243 11 D C -0.602 175.724 176.300 0.042 0.000 1.146 11 D CA 0.217 54.206 54.000 -0.018 0.000 0.877 11 D CB 0.300 41.075 40.800 -0.042 0.000 1.176 11 D HN 0.451 nan 8.370 nan 0.000 0.461 12 F N 5.114 125.017 119.950 -0.080 0.000 2.506 12 F HA 0.190 4.719 4.527 0.005 0.000 0.371 12 F C -1.881 173.945 175.800 0.042 0.000 1.078 12 F CA -2.130 55.865 58.000 -0.009 0.000 1.195 12 F CB 0.486 39.493 39.000 0.012 0.000 1.099 12 F HN 0.124 nan 8.300 nan 0.000 0.548 13 P HA 0.205 nan 4.420 nan 0.000 0.271 13 P C 0.375 177.324 177.300 -0.585 0.000 1.216 13 P CA 0.575 63.413 63.100 -0.436 0.000 0.771 13 P CB 0.975 32.468 31.700 -0.345 0.000 0.864 14 G N 2.114 110.796 108.800 -0.197 0.000 2.143 14 G HA2 -0.292 3.671 3.960 0.005 0.000 0.248 14 G HA3 -0.292 3.671 3.960 0.005 0.000 0.248 14 G C -0.042 174.932 174.900 0.123 0.000 0.991 14 G CA -0.326 44.724 45.100 -0.083 0.000 0.689 14 G HN 0.563 nan 8.290 nan 0.000 0.522 15 F N 1.735 121.740 119.950 0.092 0.000 2.623 15 F HA 0.422 4.951 4.527 0.004 0.000 0.386 15 F C 0.250 176.141 175.800 0.152 0.000 1.068 15 F CA 0.027 58.196 58.000 0.281 0.000 1.265 15 F CB 0.762 39.892 39.000 0.217 0.000 1.026 15 F HN 0.146 nan 8.300 nan 0.000 0.568 16 D N 5.398 125.520 120.400 -0.463 0.000 2.476 16 D HA 0.107 4.750 4.640 0.005 0.000 0.251 16 D C 0.677 176.544 176.300 -0.722 0.000 1.291 16 D CA -0.388 53.276 54.000 -0.561 0.000 0.939 16 D CB 0.866 41.550 40.800 -0.193 0.000 1.221 16 D HN 0.627 nan 8.370 nan 0.000 0.567 17 E N 4.053 123.678 120.200 -0.959 0.000 2.204 17 E HA -0.164 4.189 4.350 0.005 0.000 0.194 17 E C 1.037 177.530 176.600 -0.178 0.000 0.989 17 E CA 0.623 56.675 56.400 -0.578 0.000 0.824 17 E CB 0.029 29.590 29.700 -0.233 0.000 0.756 17 E HN 0.485 nan 8.360 nan 0.000 0.477 18 R N 0.637 121.036 120.500 -0.169 0.000 2.090 18 R HA 0.080 4.423 4.340 0.005 0.000 0.228 18 R C 2.532 178.816 176.300 -0.027 0.000 1.110 18 R CA 1.275 57.327 56.100 -0.081 0.000 0.973 18 R CB -0.332 29.912 30.300 -0.094 0.000 0.869 18 R HN 0.288 nan 8.270 nan 0.000 0.440 19 A N 1.426 124.214 122.820 -0.054 0.000 1.898 19 A HA -0.163 4.160 4.320 0.005 0.000 0.216 19 A C 1.458 179.065 177.584 0.038 0.000 1.181 19 A CA 1.637 53.673 52.037 -0.002 0.000 0.620 19 A CB -0.306 18.685 19.000 -0.015 0.000 0.819 19 A HN 0.126 nan 8.150 nan 0.000 0.442 20 D N 0.163 120.574 120.400 0.018 0.000 2.144 20 D HA -0.033 4.610 4.640 0.005 0.000 0.199 20 D C 2.158 178.550 176.300 0.153 0.000 0.984 20 D CA 1.445 55.493 54.000 0.080 0.000 0.834 20 D CB -0.343 40.530 40.800 0.122 0.000 0.955 20 D HN 0.424 nan 8.370 nan 0.000 0.465 21 A N 0.831 123.764 122.820 0.189 0.000 1.930 21 A HA -0.181 4.142 4.320 0.005 0.000 0.217 21 A C 2.030 179.884 177.584 0.450 0.000 1.175 21 A CA 1.317 53.584 52.037 0.383 0.000 0.627 21 A CB -0.437 18.758 19.000 0.325 0.000 0.815 21 A HN 0.204 nan 8.150 nan 0.000 0.443 22 E N -0.751 119.631 120.200 0.304 0.000 2.106 22 E HA -0.115 4.238 4.350 0.005 0.000 0.192 22 E C 2.008 178.698 176.600 0.150 0.000 0.984 22 E CA 1.498 58.060 56.400 0.270 0.000 0.806 22 E CB -0.337 29.480 29.700 0.195 0.000 0.750 22 E HN 0.570 nan 8.360 nan 0.000 0.458 23 T N 1.685 116.314 114.554 0.125 0.000 2.746 23 T HA -0.119 4.234 4.350 0.005 0.000 0.267 23 T C 1.947 176.702 174.700 0.090 0.000 1.039 23 T CA 0.821 62.971 62.100 0.082 0.000 1.142 23 T CB -0.159 68.746 68.868 0.062 0.000 0.866 23 T HN 0.086 nan 8.240 nan 0.000 0.444 24 L N 0.398 121.706 121.223 0.141 0.000 2.093 24 L HA -0.053 4.290 4.340 0.005 0.000 0.208 24 L C 2.845 179.820 176.870 0.175 0.000 1.085 24 L CA 1.045 55.965 54.840 0.133 0.000 0.755 24 L CB -0.380 41.748 42.059 0.115 0.000 0.904 24 L HN 0.110 nan 8.230 nan 0.000 0.435 25 R N 0.965 121.612 120.500 0.245 0.000 2.083 25 R HA -0.165 4.178 4.340 0.005 0.000 0.237 25 R C 2.158 178.417 176.300 -0.067 0.000 1.137 25 R CA 1.670 57.777 56.100 0.012 0.000 0.951 25 R CB -0.233 29.729 30.300 -0.563 0.000 0.851 25 R HN 0.204 nan 8.270 nan 0.000 0.434 26 K N -0.478 119.899 120.400 -0.038 0.000 2.097 26 K HA -0.038 4.285 4.320 0.005 0.000 0.206 26 K C 1.971 178.569 176.600 -0.004 0.000 1.049 26 K CA 1.325 57.596 56.287 -0.028 0.000 0.933 26 K CB -0.184 32.314 32.500 -0.004 0.000 0.717 26 K HN 0.271 nan 8.250 nan 0.000 0.442 27 A N 0.536 123.368 122.820 0.019 0.000 2.070 27 A HA -0.125 4.198 4.320 0.005 0.000 0.220 27 A C 1.964 179.561 177.584 0.021 0.000 1.159 27 A CA 1.365 53.417 52.037 0.024 0.000 0.656 27 A CB -0.201 18.821 19.000 0.036 0.000 0.800 27 A HN 0.274 nan 8.150 nan 0.000 0.453 28 M N -1.800 117.811 119.600 0.019 0.000 2.449 28 M HA 0.244 4.727 4.480 0.005 0.000 0.262 28 M C 0.624 176.926 176.300 0.003 0.000 1.152 28 M CA 0.218 55.530 55.300 0.021 0.000 1.104 28 M CB 0.449 33.075 32.600 0.043 0.000 1.416 28 M HN 0.119 nan 8.290 nan 0.000 0.519 29 K N 1.464 121.853 120.400 -0.018 0.000 2.412 29 K HA 0.380 4.703 4.320 0.005 0.000 0.284 29 K C 0.275 176.860 176.600 -0.025 0.000 1.046 29 K CA 0.940 57.204 56.287 -0.040 0.000 0.999 29 K CB -0.120 32.334 32.500 -0.076 0.000 0.941 29 K HN 0.441 nan 8.250 nan 0.000 0.474 30 G N 2.713 111.501 108.800 -0.020 0.000 2.545 30 G HA2 -0.251 3.712 3.960 0.005 0.000 0.216 30 G HA3 -0.251 3.712 3.960 0.005 0.000 0.216 30 G C -1.246 173.651 174.900 -0.006 0.000 1.314 30 G CA -0.546 44.546 45.100 -0.014 0.000 0.906 30 G HN 0.589 nan 8.290 nan 0.000 0.563 31 L N 2.350 123.570 121.223 -0.005 0.000 2.456 31 L HA 0.548 4.891 4.340 0.005 0.000 0.277 31 L C 1.335 178.205 176.870 -0.000 0.000 1.124 31 L CA 2.581 57.420 54.840 -0.002 0.000 0.880 31 L CB 0.056 42.113 42.059 -0.003 0.000 1.192 31 L HN 2.631 nan 8.230 nan 0.000 0.463 32 G N 3.207 112.009 108.800 0.003 0.000 2.660 32 G HA2 -0.079 3.884 3.960 0.005 0.000 0.247 32 G HA3 -0.079 3.884 3.960 0.005 0.000 0.247 32 G C -0.606 174.301 174.900 0.011 0.000 1.328 32 G CA -0.456 44.647 45.100 0.006 0.000 0.884 32 G HN 0.759 nan 8.290 nan 0.000 0.531 33 T N -0.051 114.512 114.554 0.015 0.000 2.956 33 T HA 0.524 4.877 4.350 0.005 0.000 0.312 33 T C -1.349 173.365 174.700 0.023 0.000 1.151 33 T CA -0.422 61.694 62.100 0.026 0.000 1.024 33 T CB 2.130 71.026 68.868 0.047 0.000 1.140 33 T HN 0.705 nan 8.240 nan 0.000 0.473 34 D N 1.604 122.021 120.400 0.029 0.000 2.524 34 D HA 0.267 4.910 4.640 0.005 0.000 0.222 34 D C 0.786 177.116 176.300 0.050 0.000 1.142 34 D CA -0.356 53.659 54.000 0.026 0.000 0.973 34 D CB 0.779 41.592 40.800 0.021 0.000 1.025 34 D HN 0.448 nan 8.370 nan 0.000 0.519 35 E N 1.107 121.335 120.200 0.046 0.000 2.150 35 E HA -0.156 4.197 4.350 0.005 0.000 0.193 35 E C 1.357 178.007 176.600 0.083 0.000 0.985 35 E CA 1.010 57.474 56.400 0.106 0.000 0.814 35 E CB 0.262 29.924 29.700 -0.064 0.000 0.752 35 E HN 0.381 nan 8.360 nan 0.000 0.466 36 E N 0.025 120.229 120.200 0.006 0.000 2.106 36 E HA -0.121 4.232 4.350 0.005 0.000 0.192 36 E C 1.988 178.608 176.600 0.032 0.000 0.984 36 E CA 1.145 57.546 56.400 0.001 0.000 0.806 36 E CB -0.408 29.281 29.700 -0.018 0.000 0.750 36 E HN 0.111 nan 8.360 nan 0.000 0.458 37 S N -0.327 115.394 115.700 0.034 0.000 2.402 37 S HA -0.053 4.420 4.470 0.005 0.000 0.229 37 S C 1.853 176.478 174.600 0.042 0.000 1.021 37 S CA 0.658 58.877 58.200 0.031 0.000 0.974 37 S CB -0.173 63.042 63.200 0.026 0.000 0.800 37 S HN 0.191 nan 8.310 nan 0.000 0.484 38 I N 1.050 121.664 120.570 0.074 0.000 2.233 38 I HA -0.094 4.079 4.170 0.005 0.000 0.243 38 I C 2.411 178.576 176.117 0.080 0.000 1.093 38 I CA 0.897 62.240 61.300 0.070 0.000 1.380 38 I CB -0.392 37.667 38.000 0.099 0.000 1.067 38 I HN 0.330 nan 8.210 nan 0.000 0.413 39 L N 0.765 122.095 121.223 0.178 0.000 1.990 39 L HA -0.275 4.068 4.340 0.005 0.000 0.213 39 L C 2.806 179.722 176.870 0.076 0.000 1.072 39 L CA 2.494 57.458 54.840 0.205 0.000 0.755 39 L CB -0.459 41.738 42.059 0.229 0.000 0.889 39 L HN 0.438 nan 8.230 nan 0.000 0.432 40 T N -2.509 112.071 114.554 0.043 0.000 2.942 40 T HA -0.144 4.209 4.350 0.005 0.000 0.265 40 T C 1.963 176.641 174.700 -0.037 0.000 1.062 40 T CA 0.814 62.917 62.100 0.004 0.000 1.139 40 T CB -0.456 68.412 68.868 -0.000 0.000 0.883 40 T HN 0.249 nan 8.240 nan 0.000 0.468 41 L N 1.016 122.216 121.223 -0.038 0.000 1.976 41 L HA 0.155 4.498 4.340 0.005 0.000 0.209 41 L C 2.410 179.232 176.870 -0.081 0.000 1.071 41 L CA 1.763 56.555 54.840 -0.079 0.000 0.746 41 L CB -1.143 40.893 42.059 -0.038 0.000 0.890 41 L HN 0.352 nan 8.230 nan 0.000 0.432 42 L N -0.216 120.977 121.223 -0.050 0.000 2.156 42 L HA -0.155 4.188 4.340 0.005 0.000 0.208 42 L C 2.304 179.135 176.870 -0.066 0.000 1.095 42 L CA 1.506 56.307 54.840 -0.065 0.000 0.770 42 L CB -0.607 41.405 42.059 -0.078 0.000 0.914 42 L HN 0.422 nan 8.230 nan 0.000 0.439 43 T N -4.652 109.876 114.554 -0.044 0.000 3.148 43 T HA -0.018 4.335 4.350 0.005 0.000 0.253 43 T C 1.431 176.111 174.700 -0.034 0.000 1.134 43 T CA 0.644 62.723 62.100 -0.034 0.000 1.051 43 T CB -0.099 68.764 68.868 -0.009 0.000 0.959 43 T HN 0.339 nan 8.240 nan 0.000 0.525 44 S N -0.603 115.060 115.700 -0.062 0.000 2.593 44 S HA 0.511 4.984 4.470 0.005 0.000 0.236 44 S C 0.215 174.770 174.600 -0.074 0.000 0.991 44 S CA -0.903 57.262 58.200 -0.059 0.000 0.963 44 S CB 0.233 63.367 63.200 -0.110 0.000 0.865 44 S HN 0.176 nan 8.310 nan 0.000 0.488 45 R N 2.127 122.575 120.500 -0.087 0.000 2.740 45 R HA 0.627 4.970 4.340 0.005 0.000 0.282 45 R C -0.097 176.145 176.300 -0.097 0.000 0.969 45 R CA -0.352 55.687 56.100 -0.100 0.000 0.918 45 R CB 1.734 31.945 30.300 -0.147 0.000 1.175 45 R HN 0.367 nan 8.270 nan 0.000 0.464 46 S N 0.549 116.179 115.700 -0.117 0.000 2.614 46 S HA 0.078 4.552 4.470 0.005 0.000 0.265 46 S C 0.944 175.469 174.600 -0.125 0.000 1.303 46 S CA -0.528 57.610 58.200 -0.102 0.000 1.000 46 S CB 0.937 64.081 63.200 -0.093 0.000 0.935 46 S HN 0.707 nan 8.310 nan 0.000 0.551 47 N N 1.275 119.917 118.700 -0.097 0.000 2.094 47 N HA -0.214 4.529 4.740 0.005 0.000 0.191 47 N C 1.840 177.295 175.510 -0.091 0.000 1.023 47 N CA 1.664 54.657 53.050 -0.095 0.000 0.857 47 N CB -0.684 37.755 38.487 -0.079 0.000 1.013 47 N HN 0.814 nan 8.380 nan 0.000 0.426 48 A N 0.908 123.675 122.820 -0.089 0.000 1.902 48 A HA -0.168 4.155 4.320 0.005 0.000 0.217 48 A C 2.189 179.706 177.584 -0.111 0.000 1.181 48 A CA 1.273 53.264 52.037 -0.077 0.000 0.623 48 A CB -0.580 18.381 19.000 -0.064 0.000 0.818 48 A HN 0.502 nan 8.150 nan 0.000 0.443 49 Q N -0.637 119.021 119.800 -0.236 0.000 2.084 49 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 49 Q C 2.325 178.233 176.000 -0.153 0.000 0.978 49 Q CA 1.534 57.070 55.803 -0.444 0.000 0.844 49 Q CB -0.220 27.954 28.738 -0.941 0.000 0.898 49 Q HN 0.630 nan 8.270 nan 0.000 0.426 50 R N 0.380 120.812 120.500 -0.114 0.000 2.103 50 R HA -0.175 4.168 4.340 0.005 0.000 0.242 50 R C 2.286 178.585 176.300 -0.002 0.000 1.142 50 R CA 1.293 57.368 56.100 -0.042 0.000 0.960 50 R CB -0.165 30.087 30.300 -0.081 0.000 0.858 50 R HN 0.296 nan 8.270 nan 0.000 0.439 51 Q N 0.667 120.459 119.800 -0.013 0.000 2.124 51 Q HA -0.144 4.199 4.340 0.005 0.000 0.202 51 Q C 1.832 177.868 176.000 0.061 0.000 0.977 51 Q CA 1.319 57.128 55.803 0.009 0.000 0.850 51 Q CB -0.095 28.641 28.738 -0.003 0.000 0.901 51 Q HN 0.529 nan 8.270 nan 0.000 0.429 52 E N 0.412 120.679 120.200 0.110 0.000 2.152 52 E HA -0.065 4.288 4.350 0.005 0.000 0.192 52 E C 2.205 178.941 176.600 0.227 0.000 0.983 52 E CA 0.532 57.051 56.400 0.198 0.000 0.818 52 E CB -0.103 29.810 29.700 0.355 0.000 0.758 52 E HN 0.386 nan 8.360 nan 0.000 0.467 53 I N 1.504 122.234 120.570 0.267 0.000 2.226 53 I HA -0.247 3.926 4.170 0.005 0.000 0.245 53 I C 2.403 178.617 176.117 0.162 0.000 1.100 53 I CA 0.982 62.413 61.300 0.218 0.000 1.374 53 I CB -0.264 37.858 38.000 0.204 0.000 1.057 53 I HN -0.034 nan 8.210 nan 0.000 0.413 54 S N 1.003 116.760 115.700 0.096 0.000 2.368 54 S HA -0.127 4.346 4.470 0.005 0.000 0.224 54 S C 2.313 176.995 174.600 0.138 0.000 1.029 54 S CA 1.195 59.441 58.200 0.076 0.000 0.988 54 S CB -0.451 62.758 63.200 0.014 0.000 0.838 54 S HN 0.532 nan 8.310 nan 0.000 0.462 55 A N 1.786 124.668 122.820 0.104 0.000 1.908 55 A HA 0.080 4.403 4.320 0.005 0.000 0.218 55 A C 2.366 180.001 177.584 0.084 0.000 1.181 55 A CA 1.775 53.862 52.037 0.085 0.000 0.627 55 A CB -1.105 17.933 19.000 0.063 0.000 0.818 55 A HN 0.539 nan 8.150 nan 0.000 0.445 56 A N -1.796 121.081 122.820 0.094 0.000 1.968 56 A HA 0.056 4.379 4.320 0.005 0.000 0.217 56 A C 1.999 179.609 177.584 0.044 0.000 1.169 56 A CA 1.308 53.369 52.037 0.040 0.000 0.638 56 A CB -0.627 18.388 19.000 0.025 0.000 0.812 56 A HN 0.590 nan 8.150 nan 0.000 0.446 57 F N 0.559 120.517 119.950 0.015 0.000 2.134 57 F HA -0.118 4.412 4.527 0.004 0.000 0.299 57 F C 2.177 178.017 175.800 0.066 0.000 1.097 57 F CA 2.148 60.212 58.000 0.105 0.000 1.264 57 F CB 0.027 39.123 39.000 0.160 0.000 1.001 57 F HN 0.189 nan 8.300 nan 0.000 0.479 58 K N -0.888 119.650 120.400 0.229 0.000 2.167 58 K HA -0.086 4.237 4.320 0.005 0.000 0.203 58 K C 1.844 178.433 176.600 -0.018 0.000 1.052 58 K CA 1.558 57.917 56.287 0.121 0.000 0.956 58 K CB -0.127 32.454 32.500 0.134 0.000 0.735 58 K HN 0.176 nan 8.250 nan 0.000 0.451 59 T N 1.330 115.846 114.554 -0.063 0.000 2.857 59 T HA -0.061 4.292 4.350 0.005 0.000 0.266 59 T C 1.469 176.029 174.700 -0.233 0.000 1.048 59 T CA 0.651 62.683 62.100 -0.114 0.000 1.139 59 T CB 0.035 68.849 68.868 -0.090 0.000 0.874 59 T HN 0.035 nan 8.240 nan 0.000 0.455 60 L N -0.151 120.810 121.223 -0.436 0.000 2.068 60 L HA 0.233 4.576 4.340 0.005 0.000 0.204 60 L C 1.438 177.832 176.870 -0.792 0.000 1.076 60 L CA 1.673 56.038 54.840 -0.792 0.000 0.753 60 L CB -0.724 40.486 42.059 -1.414 0.000 0.910 60 L HN 0.258 nan 8.230 nan 0.000 0.439 61 F N -1.222 118.596 119.950 -0.219 0.000 2.706 61 F HA 0.414 4.944 4.527 0.005 0.000 0.308 61 F C 1.789 177.499 175.800 -0.150 0.000 1.095 61 F CA 0.089 57.938 58.000 -0.253 0.000 1.244 61 F CB -0.653 38.039 39.000 -0.513 0.000 1.063 61 F HN 0.126 nan 8.300 nan 0.000 0.582 62 G N 1.405 110.204 108.800 -0.002 0.000 2.187 62 G HA2 -0.332 3.631 3.960 0.005 0.000 0.261 62 G HA3 -0.332 3.631 3.960 0.005 0.000 0.261 62 G C 0.451 175.402 174.900 0.084 0.000 1.000 62 G CA 0.202 45.322 45.100 0.034 0.000 0.718 62 G HN 0.387 nan 8.290 nan 0.000 0.519 63 R N -0.473 120.109 120.500 0.136 0.000 2.758 63 R HA 0.574 4.917 4.340 0.005 0.000 0.265 63 R C -1.002 175.511 176.300 0.355 0.000 1.016 63 R CA -0.777 55.459 56.100 0.228 0.000 1.040 63 R CB 1.059 31.523 30.300 0.274 0.000 1.152 63 R HN 0.205 nan 8.270 nan 0.000 0.503 64 D N 0.989 121.555 120.400 0.277 0.000 2.329 64 D HA 0.074 4.717 4.640 0.005 0.000 0.232 64 D C 0.640 176.996 176.300 0.093 0.000 1.088 64 D CA -0.445 53.666 54.000 0.185 0.000 0.835 64 D CB 1.119 41.974 40.800 0.091 0.000 1.078 64 D HN 0.308 nan 8.370 nan 0.000 0.495 65 L N 4.786 125.966 121.223 -0.071 0.000 2.079 65 L HA -0.029 4.314 4.340 0.005 0.000 0.210 65 L C 1.485 178.179 176.870 -0.292 0.000 1.081 65 L CA 1.615 56.125 54.840 -0.550 0.000 0.752 65 L CB -0.533 41.085 42.059 -0.735 0.000 0.896 65 L HN 0.616 nan 8.230 nan 0.000 0.433 66 L N -0.861 120.266 121.223 -0.160 0.000 2.156 66 L HA -0.089 4.254 4.340 0.005 0.000 0.208 66 L C 1.934 178.756 176.870 -0.080 0.000 1.095 66 L CA 1.523 56.288 54.840 -0.124 0.000 0.770 66 L CB -0.828 41.176 42.059 -0.092 0.000 0.914 66 L HN 0.257 nan 8.230 nan 0.000 0.439 67 D N -0.315 120.059 120.400 -0.043 0.000 2.117 67 D HA -0.159 4.484 4.640 0.005 0.000 0.198 67 D C 1.701 177.992 176.300 -0.015 0.000 0.982 67 D CA 1.223 55.216 54.000 -0.012 0.000 0.828 67 D CB -0.051 40.761 40.800 0.020 0.000 0.967 67 D HN 0.339 nan 8.370 nan 0.000 0.464 68 D N 0.131 120.519 120.400 -0.021 0.000 2.097 68 D HA -0.087 4.556 4.640 0.005 0.000 0.195 68 D C 2.282 178.552 176.300 -0.049 0.000 0.989 68 D CA 0.474 54.466 54.000 -0.013 0.000 0.827 68 D CB -0.340 40.470 40.800 0.017 0.000 0.966 68 D HN 0.193 nan 8.370 nan 0.000 0.456 69 L N 0.244 121.406 121.223 -0.103 0.000 2.083 69 L HA -0.149 4.194 4.340 0.005 0.000 0.209 69 L C 2.222 179.048 176.870 -0.073 0.000 1.083 69 L CA 1.156 55.932 54.840 -0.106 0.000 0.752 69 L CB -0.208 41.756 42.059 -0.159 0.000 0.899 69 L HN -0.016 nan 8.230 nan 0.000 0.433 70 K N -0.362 120.001 120.400 -0.062 0.000 2.217 70 K HA -0.093 4.230 4.320 0.005 0.000 0.202 70 K C 2.277 178.866 176.600 -0.019 0.000 1.051 70 K CA 1.422 57.684 56.287 -0.042 0.000 0.952 70 K CB -0.032 32.448 32.500 -0.033 0.000 0.736 70 K HN 0.340 nan 8.250 nan 0.000 0.453 71 S N 0.550 116.242 115.700 -0.012 0.000 2.470 71 S HA 0.003 4.476 4.470 0.005 0.000 0.225 71 S C 1.593 176.196 174.600 0.005 0.000 1.006 71 S CA 0.489 58.690 58.200 0.001 0.000 0.934 71 S CB 0.107 63.312 63.200 0.008 0.000 0.778 71 S HN 0.157 nan 8.310 nan 0.000 0.517 72 E N 0.782 120.984 120.200 0.004 0.000 2.276 72 E HA 0.301 4.654 4.350 0.005 0.000 0.193 72 E C 0.548 177.170 176.600 0.037 0.000 0.983 72 E CA 0.233 56.644 56.400 0.019 0.000 0.861 72 E CB 0.110 29.821 29.700 0.019 0.000 0.817 72 E HN 0.544 nan 8.360 nan 0.000 0.485 73 L N -0.331 120.910 121.223 0.030 0.000 2.331 73 L HA 0.473 4.816 4.340 0.005 0.000 0.268 73 L C 0.337 177.239 176.870 0.053 0.000 1.015 73 L CA -0.484 54.401 54.840 0.075 0.000 0.807 73 L CB 1.887 43.970 42.059 0.041 0.000 1.293 73 L HN -0.184 nan 8.230 nan 0.000 0.451 74 T N -0.735 113.874 114.554 0.093 0.000 2.868 74 T HA 0.655 5.008 4.350 0.005 0.000 0.306 74 T C -0.329 174.406 174.700 0.058 0.000 1.224 74 T CA 0.467 62.597 62.100 0.050 0.000 1.012 74 T CB 1.540 70.429 68.868 0.034 0.000 1.221 74 T HN 1.148 nan 8.240 nan 0.000 0.499 75 G N 2.713 111.515 108.800 0.003 0.000 2.642 75 G HA2 -0.183 3.780 3.960 0.005 0.000 0.231 75 G HA3 -0.183 3.780 3.960 0.005 0.000 0.231 75 G C 0.564 175.420 174.900 -0.074 0.000 1.338 75 G CA 0.436 45.515 45.100 -0.035 0.000 0.883 75 G HN 0.892 nan 8.290 nan 0.000 0.570 76 K N -0.780 119.506 120.400 -0.190 0.000 2.209 76 K HA -0.006 4.317 4.320 0.005 0.000 0.204 76 K C 2.267 178.766 176.600 -0.167 0.000 1.048 76 K CA 1.693 57.740 56.287 -0.399 0.000 0.940 76 K CB -0.111 31.768 32.500 -1.034 0.000 0.729 76 K HN 0.344 nan 8.250 nan 0.000 0.451 77 F N 2.713 122.580 119.950 -0.139 0.000 2.134 77 F HA -0.178 4.353 4.527 0.007 0.000 0.299 77 F C 2.334 178.140 175.800 0.011 0.000 1.097 77 F CA 1.510 59.535 58.000 0.042 0.000 1.264 77 F CB -0.269 38.752 39.000 0.035 0.000 1.001 77 F HN 0.076 nan 8.300 nan 0.000 0.479 78 E N 0.274 120.460 120.200 -0.024 0.000 2.077 78 E HA -0.245 4.108 4.350 0.005 0.000 0.193 78 E C 2.042 178.563 176.600 -0.133 0.000 0.989 78 E CA 1.511 57.826 56.400 -0.142 0.000 0.800 78 E CB -0.128 29.539 29.700 -0.056 0.000 0.746 78 E HN 0.445 nan 8.360 nan 0.000 0.452 79 K N 0.120 120.476 120.400 -0.074 0.000 2.155 79 K HA -0.106 4.217 4.320 0.005 0.000 0.203 79 K C 2.187 178.779 176.600 -0.013 0.000 1.052 79 K CA 0.847 57.112 56.287 -0.037 0.000 0.948 79 K CB -0.111 32.373 32.500 -0.026 0.000 0.728 79 K HN 0.124 nan 8.250 nan 0.000 0.448 80 L N 1.281 122.509 121.223 0.008 0.000 2.027 80 L HA -0.117 4.226 4.340 0.005 0.000 0.206 80 L C 1.849 178.650 176.870 -0.115 0.000 1.074 80 L CA 1.524 56.384 54.840 0.034 0.000 0.745 80 L CB -0.274 41.906 42.059 0.201 0.000 0.898 80 L HN 0.069 nan 8.230 nan 0.000 0.433 81 I N -0.823 119.595 120.570 -0.254 0.000 2.226 81 I HA -0.216 3.957 4.170 0.005 0.000 0.245 81 I C 2.568 178.549 176.117 -0.227 0.000 1.100 81 I CA 1.161 62.272 61.300 -0.314 0.000 1.374 81 I CB -1.230 36.465 38.000 -0.508 0.000 1.057 81 I HN 0.102 nan 8.210 nan 0.000 0.413 82 V N 1.213 121.015 119.914 -0.188 0.000 2.427 82 V HA -0.204 3.919 4.120 0.005 0.000 0.248 82 V C 2.780 178.765 176.094 -0.182 0.000 1.051 82 V CA 1.514 63.718 62.300 -0.161 0.000 1.048 82 V CB -1.033 30.723 31.823 -0.111 0.000 0.666 82 V HN 0.434 nan 8.190 nan 0.000 0.456 83 A N 0.009 122.733 122.820 -0.160 0.000 1.877 83 A HA -0.165 4.158 4.320 0.005 0.000 0.216 83 A C 2.176 179.517 177.584 -0.405 0.000 1.186 83 A CA 1.730 53.614 52.037 -0.257 0.000 0.620 83 A CB -0.573 18.350 19.000 -0.128 0.000 0.822 83 A HN 0.502 nan 8.150 nan 0.000 0.443 84 L N -1.115 119.939 121.223 -0.282 0.000 2.187 84 L HA -0.186 4.158 4.340 0.005 0.000 0.213 84 L C 2.453 179.185 176.870 -0.230 0.000 1.100 84 L CA 0.840 55.528 54.840 -0.253 0.000 0.765 84 L CB -0.390 41.559 42.059 -0.182 0.000 0.904 84 L HN 0.346 nan 8.230 nan 0.000 0.437 85 M N -1.240 118.229 119.600 -0.218 0.000 2.476 85 M HA 0.043 4.526 4.480 0.005 0.000 0.262 85 M C 0.751 176.949 176.300 -0.169 0.000 1.111 85 M CA 0.528 55.723 55.300 -0.175 0.000 1.127 85 M CB -0.393 32.109 32.600 -0.163 0.000 1.376 85 M HN -0.076 nan 8.290 nan 0.000 0.465 86 K N 2.047 122.316 120.400 -0.217 0.000 2.472 86 K HA 0.088 4.411 4.320 0.005 0.000 0.280 86 K C -2.307 174.221 176.600 -0.120 0.000 1.028 86 K CA -1.243 54.937 56.287 -0.179 0.000 1.045 86 K CB -0.114 32.272 32.500 -0.189 0.000 0.902 86 K HN 0.003 nan 8.250 nan 0.000 0.478 87 P HA 0.004 nan 4.420 nan 0.000 0.260 87 P C 0.443 177.749 177.300 0.010 0.000 1.185 87 P CA 0.316 63.398 63.100 -0.030 0.000 0.763 87 P CB 0.530 32.221 31.700 -0.015 0.000 0.776 88 S N 3.787 119.488 115.700 0.002 0.000 2.389 88 S HA -0.274 4.199 4.470 0.005 0.000 0.231 88 S C 1.676 176.333 174.600 0.095 0.000 1.052 88 S CA 1.831 60.057 58.200 0.045 0.000 1.053 88 S CB -0.522 62.690 63.200 0.021 0.000 0.886 88 S HN 0.628 nan 8.310 nan 0.000 0.456 89 R N 0.861 121.399 120.500 0.065 0.000 2.285 89 R HA 0.096 4.439 4.340 0.005 0.000 0.213 89 R C 1.643 177.997 176.300 0.091 0.000 1.068 89 R CA 1.042 57.183 56.100 0.069 0.000 1.004 89 R CB -0.324 30.001 30.300 0.042 0.000 0.873 89 R HN 0.372 nan 8.270 nan 0.000 0.467 90 L N -1.038 120.249 121.223 0.107 0.000 2.537 90 L HA 0.109 4.452 4.340 0.005 0.000 0.224 90 L C 1.976 178.975 176.870 0.215 0.000 1.065 90 L CA -0.057 54.858 54.840 0.125 0.000 0.860 90 L CB -0.305 41.799 42.059 0.076 0.000 1.086 90 L HN 0.030 nan 8.230 nan 0.000 0.482 91 Y N 1.924 122.265 120.300 0.070 0.000 2.097 91 Y HA -0.312 4.240 4.550 0.004 0.000 0.282 91 Y C 2.182 178.191 175.900 0.183 0.000 1.152 91 Y CA 1.809 59.963 58.100 0.089 0.000 1.136 91 Y CB -0.210 38.267 38.460 0.029 0.000 0.975 91 Y HN 0.203 nan 8.280 nan 0.000 0.498 92 D N -0.094 120.338 120.400 0.053 0.000 2.123 92 D HA -0.201 4.442 4.640 0.005 0.000 0.196 92 D C 2.295 178.644 176.300 0.082 0.000 0.992 92 D CA 1.526 55.520 54.000 -0.010 0.000 0.833 92 D CB -0.655 40.182 40.800 0.062 0.000 0.954 92 D HN 0.472 nan 8.370 nan 0.000 0.455 93 A N 0.145 123.088 122.820 0.206 0.000 1.877 93 A HA -0.231 4.092 4.320 0.005 0.000 0.216 93 A C 2.224 180.083 177.584 0.459 0.000 1.186 93 A CA 1.498 53.771 52.037 0.393 0.000 0.620 93 A CB -1.163 18.078 19.000 0.402 0.000 0.822 93 A HN 0.367 nan 8.150 nan 0.000 0.443 94 Y N 0.647 121.096 120.300 0.248 0.000 2.128 94 Y HA -0.234 4.317 4.550 0.002 0.000 0.284 94 Y C 2.298 178.235 175.900 0.062 0.000 1.154 94 Y CA 2.494 60.716 58.100 0.204 0.000 1.149 94 Y CB -0.263 38.254 38.460 0.095 0.000 0.976 94 Y HN 0.400 nan 8.280 nan 0.000 0.505 95 E N 0.164 120.367 120.200 0.005 0.000 2.208 95 E HA -0.115 4.239 4.350 0.005 0.000 0.193 95 E C 2.001 178.589 176.600 -0.021 0.000 0.988 95 E CA 1.189 57.520 56.400 -0.116 0.000 0.828 95 E CB -0.433 29.108 29.700 -0.266 0.000 0.763 95 E HN 0.627 nan 8.360 nan 0.000 0.478 96 L N 0.097 121.352 121.223 0.053 0.000 2.056 96 L HA -0.122 4.221 4.340 0.005 0.000 0.207 96 L C 2.367 179.305 176.870 0.114 0.000 1.078 96 L CA 1.272 56.165 54.840 0.088 0.000 0.749 96 L CB -0.384 41.747 42.059 0.121 0.000 0.901 96 L HN 0.085 nan 8.230 nan 0.000 0.433 97 K N -0.125 120.356 120.400 0.135 0.000 2.097 97 K HA -0.216 4.107 4.320 0.005 0.000 0.206 97 K C 1.935 178.417 176.600 -0.197 0.000 1.049 97 K CA 1.726 57.951 56.287 -0.104 0.000 0.933 97 K CB -0.225 31.829 32.500 -0.742 0.000 0.717 97 K HN 0.298 nan 8.250 nan 0.000 0.442 98 H N -1.037 117.853 119.070 -0.299 0.000 2.502 98 H HA 0.223 4.781 4.556 0.003 0.000 0.283 98 H C 1.474 176.738 175.328 -0.107 0.000 1.015 98 H CA 1.143 57.045 56.048 -0.244 0.000 1.298 98 H CB 0.001 29.570 29.762 -0.322 0.000 1.411 98 H HN 0.341 nan 8.280 nan 0.000 0.556 99 A N -0.234 122.605 122.820 0.032 0.000 2.123 99 A HA 0.079 4.402 4.320 0.005 0.000 0.214 99 A C 1.934 179.518 177.584 0.000 0.000 1.152 99 A CA 0.654 52.711 52.037 0.032 0.000 0.728 99 A CB -0.132 18.891 19.000 0.038 0.000 0.814 99 A HN 0.332 nan 8.150 nan 0.000 0.464 100 L N -1.226 119.981 121.223 -0.026 0.000 2.388 100 L HA 0.163 4.507 4.340 0.005 0.000 0.209 100 L C 1.222 178.054 176.870 -0.064 0.000 1.061 100 L CA 0.130 54.953 54.840 -0.027 0.000 0.834 100 L CB 0.025 42.082 42.059 -0.004 0.000 1.029 100 L HN 0.150 nan 8.230 nan 0.000 0.473 101 K N 1.058 121.380 120.400 -0.130 0.000 2.350 101 K HA 0.389 4.712 4.320 0.005 0.000 0.279 101 K C 0.117 176.635 176.600 -0.137 0.000 1.027 101 K CA 0.902 57.090 56.287 -0.165 0.000 0.969 101 K CB 0.482 32.803 32.500 -0.298 0.000 0.954 101 K HN 0.183 nan 8.250 nan 0.000 0.474 102 G N 1.699 110.438 108.800 -0.101 0.000 2.483 102 G HA2 -0.044 3.920 3.960 0.005 0.000 0.521 102 G HA3 -0.044 3.920 3.960 0.005 0.000 0.521 102 G C -0.926 173.944 174.900 -0.050 0.000 1.278 102 G CA -0.479 44.574 45.100 -0.077 0.000 0.965 102 G HN 0.820 nan 8.290 nan 0.000 0.504 103 A N -0.033 122.764 122.820 -0.039 0.000 2.477 103 A HA 0.779 5.102 4.320 0.005 0.000 0.246 103 A C 1.877 179.448 177.584 -0.021 0.000 1.078 103 A CA 2.153 54.174 52.037 -0.026 0.000 0.770 103 A CB -0.261 18.726 19.000 -0.022 0.000 1.011 103 A HN 2.908 nan 8.150 nan 0.000 0.494 104 G N 1.533 110.325 108.800 -0.013 0.000 2.645 104 G HA2 0.082 4.045 3.960 0.005 0.000 0.246 104 G HA3 0.082 4.045 3.960 0.005 0.000 0.246 104 G C -0.079 174.821 174.900 -0.001 0.000 1.322 104 G CA 0.056 45.153 45.100 -0.005 0.000 0.898 104 G HN 1.710 nan 8.290 nan 0.000 0.573 105 T N -0.529 114.030 114.554 0.009 0.000 2.900 105 T HA 0.514 4.867 4.350 0.005 0.000 0.303 105 T C 0.027 174.743 174.700 0.027 0.000 1.142 105 T CA -0.358 61.755 62.100 0.022 0.000 1.007 105 T CB 1.880 70.777 68.868 0.049 0.000 1.156 105 T HN 0.763 nan 8.240 nan 0.000 0.490 106 N N 0.973 119.694 118.700 0.035 0.000 3.083 106 N HA 0.149 4.892 4.740 0.005 0.000 0.260 106 N C 0.721 176.265 175.510 0.057 0.000 1.163 106 N CA -0.250 52.826 53.050 0.044 0.000 1.060 106 N CB 0.388 38.910 38.487 0.058 0.000 1.345 106 N HN 0.469 nan 8.380 nan 0.000 0.515 107 E N 1.128 121.364 120.200 0.060 0.000 2.160 107 E HA -0.264 4.089 4.350 0.005 0.000 0.195 107 E C 1.671 178.328 176.600 0.096 0.000 0.991 107 E CA 1.094 57.559 56.400 0.110 0.000 0.810 107 E CB 0.143 29.843 29.700 -0.000 0.000 0.742 107 E HN 0.493 nan 8.360 nan 0.000 0.466 108 K N 0.491 120.917 120.400 0.043 0.000 2.044 108 K HA -0.184 4.139 4.320 0.005 0.000 0.210 108 K C 1.835 178.466 176.600 0.052 0.000 1.049 108 K CA 1.586 57.896 56.287 0.038 0.000 0.927 108 K CB -0.025 32.487 32.500 0.019 0.000 0.713 108 K HN 0.044 nan 8.250 nan 0.000 0.443 109 V N 1.606 121.542 119.914 0.037 0.000 2.488 109 V HA -0.192 3.931 4.120 0.005 0.000 0.246 109 V C 2.320 178.438 176.094 0.039 0.000 1.046 109 V CA 1.224 63.532 62.300 0.014 0.000 1.053 109 V CB -0.326 31.490 31.823 -0.012 0.000 0.679 109 V HN 0.305 nan 8.190 nan 0.000 0.458 110 L N -0.131 121.130 121.223 0.062 0.000 1.989 110 L HA -0.213 4.130 4.340 0.005 0.000 0.211 110 L C 2.691 179.602 176.870 0.068 0.000 1.071 110 L CA 2.207 57.081 54.840 0.057 0.000 0.749 110 L CB -1.180 40.928 42.059 0.081 0.000 0.890 110 L HN 0.329 nan 8.230 nan 0.000 0.431 111 T N -0.987 113.644 114.554 0.129 0.000 2.684 111 T HA -0.265 4.088 4.350 0.005 0.000 0.267 111 T C 1.780 176.540 174.700 0.100 0.000 1.036 111 T CA 1.769 63.945 62.100 0.126 0.000 1.148 111 T CB -0.173 68.787 68.868 0.152 0.000 0.863 111 T HN 0.387 nan 8.240 nan 0.000 0.436 112 E N 0.411 120.691 120.200 0.133 0.000 2.031 112 E HA -0.103 4.250 4.350 0.005 0.000 0.193 112 E C 2.220 178.917 176.600 0.162 0.000 0.994 112 E CA 1.090 57.618 56.400 0.213 0.000 0.800 112 E CB -0.185 29.607 29.700 0.154 0.000 0.752 112 E HN 0.481 nan 8.360 nan 0.000 0.447 113 I N 0.701 121.325 120.570 0.089 0.000 2.353 113 I HA -0.218 3.956 4.170 0.005 0.000 0.248 113 I C 2.353 178.496 176.117 0.044 0.000 1.119 113 I CA 0.780 62.119 61.300 0.065 0.000 1.417 113 I CB -0.103 37.916 38.000 0.031 0.000 1.078 113 I HN 0.202 nan 8.210 nan 0.000 0.421 114 I N 0.611 121.193 120.570 0.021 0.000 2.617 114 I HA -0.156 4.017 4.170 0.005 0.000 0.256 114 I C 2.639 178.747 176.117 -0.015 0.000 1.167 114 I CA 0.842 62.138 61.300 -0.007 0.000 1.469 114 I CB -0.251 37.728 38.000 -0.036 0.000 1.098 114 I HN 0.139 nan 8.210 nan 0.000 0.436 115 A N 0.336 123.141 122.820 -0.024 0.000 1.935 115 A HA -0.108 4.215 4.320 0.005 0.000 0.214 115 A C 2.305 179.845 177.584 -0.074 0.000 1.178 115 A CA 1.506 53.493 52.037 -0.084 0.000 0.640 115 A CB -0.394 18.494 19.000 -0.186 0.000 0.825 115 A HN 0.451 nan 8.150 nan 0.000 0.447 116 S N -1.525 114.174 115.700 -0.001 0.000 2.556 116 S HA 0.330 4.803 4.470 0.005 0.000 0.216 116 S C 0.555 175.203 174.600 0.079 0.000 0.970 116 S CA -0.433 57.805 58.200 0.064 0.000 0.912 116 S CB 0.057 63.409 63.200 0.253 0.000 0.790 116 S HN 0.257 nan 8.310 nan 0.000 0.504 117 R N 3.117 123.650 120.500 0.056 0.000 2.428 117 R HA 0.511 4.854 4.340 0.005 0.000 0.294 117 R C 0.447 176.771 176.300 0.040 0.000 1.000 117 R CA -0.280 55.853 56.100 0.055 0.000 0.960 117 R CB 0.990 31.320 30.300 0.049 0.000 1.076 117 R HN 0.440 nan 8.270 nan 0.000 0.475 118 T N -0.332 114.248 114.554 0.043 0.000 2.813 118 T HA 0.209 4.562 4.350 0.005 0.000 0.297 118 T C -1.682 173.035 174.700 0.027 0.000 1.036 118 T CA -1.416 60.704 62.100 0.034 0.000 1.044 118 T CB 0.876 69.767 68.868 0.037 0.000 0.993 118 T HN 0.287 nan 8.240 nan 0.000 0.535 119 P HA -0.058 nan 4.420 nan 0.000 0.218 119 P C 1.399 178.710 177.300 0.018 0.000 1.148 119 P CA 0.937 64.046 63.100 0.016 0.000 0.822 119 P CB 0.083 31.791 31.700 0.013 0.000 0.784 120 E N 0.176 120.390 120.200 0.022 0.000 2.072 120 E HA -0.196 4.157 4.350 0.005 0.000 0.191 120 E C 1.760 178.377 176.600 0.029 0.000 0.985 120 E CA 0.970 57.385 56.400 0.024 0.000 0.801 120 E CB -0.168 29.546 29.700 0.024 0.000 0.750 120 E HN 0.254 nan 8.360 nan 0.000 0.452 121 E N 0.470 120.691 120.200 0.034 0.000 2.077 121 E HA -0.177 4.176 4.350 0.005 0.000 0.193 121 E C 2.298 178.922 176.600 0.039 0.000 0.989 121 E CA 0.995 57.420 56.400 0.042 0.000 0.800 121 E CB -0.034 29.695 29.700 0.048 0.000 0.746 121 E HN 0.318 nan 8.360 nan 0.000 0.452 122 L N 0.462 121.703 121.223 0.030 0.000 2.046 122 L HA -0.185 4.159 4.340 0.005 0.000 0.208 122 L C 2.542 179.424 176.870 0.020 0.000 1.077 122 L CA 1.174 56.026 54.840 0.020 0.000 0.747 122 L CB -0.277 41.787 42.059 0.009 0.000 0.896 122 L HN 0.061 nan 8.230 nan 0.000 0.432 123 R N -0.314 120.199 120.500 0.021 0.000 2.120 123 R HA -0.112 4.231 4.340 0.005 0.000 0.234 123 R C 2.372 178.690 176.300 0.031 0.000 1.123 123 R CA 1.229 57.342 56.100 0.021 0.000 0.975 123 R CB -0.386 29.925 30.300 0.018 0.000 0.866 123 R HN 0.347 nan 8.270 nan 0.000 0.446 124 A N 0.969 123.810 122.820 0.036 0.000 1.929 124 A HA -0.058 4.265 4.320 0.005 0.000 0.216 124 A C 2.094 179.715 177.584 0.062 0.000 1.176 124 A CA 0.898 52.962 52.037 0.044 0.000 0.628 124 A CB -0.289 18.738 19.000 0.044 0.000 0.816 124 A HN 0.150 nan 8.150 nan 0.000 0.444 125 I N -0.369 120.241 120.570 0.067 0.000 2.315 125 I HA -0.249 3.924 4.170 0.005 0.000 0.248 125 I C 2.376 178.562 176.117 0.117 0.000 1.117 125 I CA 1.269 62.628 61.300 0.099 0.000 1.404 125 I CB -0.197 37.852 38.000 0.083 0.000 1.071 125 I HN 0.287 nan 8.210 nan 0.000 0.419 126 K N 0.210 120.649 120.400 0.065 0.000 2.057 126 K HA -0.240 4.083 4.320 0.005 0.000 0.207 126 K C 2.160 178.822 176.600 0.104 0.000 1.049 126 K CA 1.318 57.638 56.287 0.055 0.000 0.931 126 K CB -0.185 32.322 32.500 0.012 0.000 0.714 126 K HN 0.389 nan 8.250 nan 0.000 0.440 127 Q N 0.611 120.459 119.800 0.081 0.000 2.083 127 Q HA -0.097 4.246 4.340 0.005 0.000 0.198 127 Q C 2.067 178.113 176.000 0.076 0.000 0.969 127 Q CA 0.975 56.820 55.803 0.070 0.000 0.838 127 Q CB 0.285 29.051 28.738 0.046 0.000 0.900 127 Q HN 0.101 nan 8.270 nan 0.000 0.436 128 V N 0.208 120.172 119.914 0.083 0.000 2.548 128 V HA -0.234 3.889 4.120 0.005 0.000 0.249 128 V C 1.873 178.001 176.094 0.058 0.000 1.055 128 V CA 1.581 63.913 62.300 0.053 0.000 1.065 128 V CB -0.672 31.189 31.823 0.062 0.000 0.681 128 V HN 0.427 nan 8.190 nan 0.000 0.462 129 Y N 0.997 121.319 120.300 0.036 0.000 2.145 129 Y HA -0.205 4.347 4.550 0.003 0.000 0.286 129 Y C 2.682 178.633 175.900 0.085 0.000 1.145 129 Y CA 1.998 60.172 58.100 0.124 0.000 1.148 129 Y CB -0.041 38.532 38.460 0.188 0.000 0.981 129 Y HN 0.220 nan 8.280 nan 0.000 0.507 130 E N 0.328 120.708 120.200 0.301 0.000 2.038 130 E HA -0.253 4.100 4.350 0.005 0.000 0.195 130 E C 2.107 178.738 176.600 0.052 0.000 1.000 130 E CA 1.780 58.292 56.400 0.187 0.000 0.803 130 E CB -0.191 29.586 29.700 0.129 0.000 0.750 130 E HN 0.656 nan 8.360 nan 0.000 0.448 131 E N 0.200 120.404 120.200 0.007 0.000 2.049 131 E HA -0.207 4.146 4.350 0.005 0.000 0.198 131 E C 2.116 178.639 176.600 -0.130 0.000 1.007 131 E CA 1.059 57.432 56.400 -0.046 0.000 0.809 131 E CB 0.042 29.714 29.700 -0.047 0.000 0.749 131 E HN 0.170 nan 8.360 nan 0.000 0.450 132 E N -0.229 119.802 120.200 -0.281 0.000 2.046 132 E HA -0.117 4.236 4.350 0.005 0.000 0.190 132 E C 1.645 177.979 176.600 -0.442 0.000 0.982 132 E CA 1.098 57.190 56.400 -0.515 0.000 0.800 132 E CB -0.031 29.021 29.700 -1.081 0.000 0.756 132 E HN 0.370 nan 8.360 nan 0.000 0.449 133 Y N -0.923 119.283 120.300 -0.157 0.000 2.458 133 Y HA 0.294 4.852 4.550 0.012 0.000 0.256 133 Y C 1.715 177.551 175.900 -0.107 0.000 1.159 133 Y CA 0.343 58.313 58.100 -0.217 0.000 1.261 133 Y CB 0.765 38.889 38.460 -0.560 0.000 1.119 133 Y HN 0.170 nan 8.280 nan 0.000 0.524 134 G N 0.013 108.845 108.800 0.053 0.000 2.320 134 G HA2 -0.305 3.658 3.960 0.005 0.000 0.242 134 G HA3 -0.305 3.658 3.960 0.005 0.000 0.242 134 G C 0.501 175.458 174.900 0.095 0.000 1.033 134 G CA 0.441 45.577 45.100 0.061 0.000 0.620 134 G HN 0.478 nan 8.290 nan 0.000 0.517 135 S N -0.621 115.170 115.700 0.153 0.000 2.689 135 S HA 0.782 5.255 4.470 0.005 0.000 0.306 135 S C -0.093 174.692 174.600 0.308 0.000 1.104 135 S CA 0.439 58.753 58.200 0.190 0.000 0.973 135 S CB 2.062 65.365 63.200 0.173 0.000 1.121 135 S HN 1.378 nan 8.310 nan 0.000 0.523 136 S N 0.140 115.960 115.700 0.201 0.000 2.545 136 S HA 0.240 4.713 4.470 0.005 0.000 0.275 136 S C 0.884 175.506 174.600 0.038 0.000 1.299 136 S CA -0.810 57.469 58.200 0.133 0.000 1.048 136 S CB 0.361 63.591 63.200 0.050 0.000 0.938 136 S HN 0.736 nan 8.310 nan 0.000 0.496 137 L N 4.864 125.961 121.223 -0.210 0.000 2.046 137 L HA 0.013 4.356 4.340 0.005 0.000 0.208 137 L C 2.307 178.996 176.870 -0.302 0.000 1.077 137 L CA 2.184 56.628 54.840 -0.660 0.000 0.747 137 L CB -0.953 40.668 42.059 -0.730 0.000 0.896 137 L HN 0.968 nan 8.230 nan 0.000 0.432 138 E N -0.886 119.213 120.200 -0.169 0.000 2.077 138 E HA -0.239 4.114 4.350 0.005 0.000 0.193 138 E C 1.637 178.190 176.600 -0.078 0.000 0.989 138 E CA 1.404 57.737 56.400 -0.111 0.000 0.800 138 E CB 0.020 29.676 29.700 -0.072 0.000 0.746 138 E HN 0.552 nan 8.360 nan 0.000 0.452 139 D N 0.735 121.107 120.400 -0.046 0.000 2.117 139 D HA -0.145 4.498 4.640 0.005 0.000 0.197 139 D C 1.513 177.801 176.300 -0.020 0.000 0.987 139 D CA 1.017 55.006 54.000 -0.020 0.000 0.829 139 D CB -0.326 40.480 40.800 0.011 0.000 0.961 139 D HN 0.199 nan 8.370 nan 0.000 0.460 140 D N -0.090 120.301 120.400 -0.016 0.000 2.178 140 D HA -0.077 4.566 4.640 0.005 0.000 0.202 140 D C 2.230 178.505 176.300 -0.042 0.000 0.974 140 D CA 0.259 54.257 54.000 -0.003 0.000 0.841 140 D CB -0.109 40.729 40.800 0.065 0.000 0.953 140 D HN 0.059 nan 8.370 nan 0.000 0.478 141 V N 0.397 120.258 119.914 -0.088 0.000 2.358 141 V HA -0.171 3.953 4.120 0.005 0.000 0.246 141 V C 2.563 178.609 176.094 -0.080 0.000 1.047 141 V CA 0.907 63.147 62.300 -0.099 0.000 1.035 141 V CB -0.265 31.473 31.823 -0.143 0.000 0.658 141 V HN 0.062 nan 8.190 nan 0.000 0.452 142 V N 0.929 120.800 119.914 -0.072 0.000 2.490 142 V HA -0.171 3.952 4.120 0.005 0.000 0.250 142 V C 2.576 178.648 176.094 -0.037 0.000 1.061 142 V CA 2.036 64.302 62.300 -0.057 0.000 1.064 142 V CB -1.234 30.560 31.823 -0.049 0.000 0.670 142 V HN 0.626 nan 8.190 nan 0.000 0.461 143 G N -0.929 107.854 108.800 -0.029 0.000 2.422 143 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 143 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 143 G C 1.187 176.079 174.900 -0.013 0.000 1.140 143 G CA 1.058 46.148 45.100 -0.017 0.000 0.775 143 G HN 0.526 nan 8.290 nan 0.000 0.545 144 D N -1.055 119.337 120.400 -0.014 0.000 2.392 144 D HA 0.151 4.794 4.640 0.005 0.000 0.206 144 D C 1.314 177.627 176.300 0.022 0.000 1.046 144 D CA 0.679 54.680 54.000 0.001 0.000 0.865 144 D CB 0.594 41.395 40.800 0.002 0.000 0.969 144 D HN 0.388 nan 8.370 nan 0.000 0.509 145 T N -2.170 112.391 114.554 0.011 0.000 2.930 145 T HA 0.755 5.108 4.350 0.005 0.000 0.290 145 T C -0.098 174.621 174.700 0.031 0.000 1.052 145 T CA -0.720 61.413 62.100 0.055 0.000 1.017 145 T CB 2.118 70.984 68.868 -0.004 0.000 1.137 145 T HN -0.054 nan 8.240 nan 0.000 0.511 146 S N -0.550 115.194 115.700 0.074 0.000 2.697 146 S HA 0.934 5.407 4.470 0.005 0.000 0.289 146 S C 0.639 175.263 174.600 0.040 0.000 1.149 146 S CA -0.247 57.969 58.200 0.026 0.000 0.850 146 S CB 1.034 64.244 63.200 0.016 0.000 1.151 146 S HN 2.372 nan 8.310 nan 0.000 0.491 147 G N 0.622 109.395 108.800 -0.044 0.000 2.525 147 G HA2 -0.266 3.697 3.960 0.005 0.000 0.248 147 G HA3 -0.266 3.697 3.960 0.005 0.000 0.248 147 G C 0.045 174.845 174.900 -0.166 0.000 1.238 147 G CA 0.497 45.528 45.100 -0.115 0.000 0.926 147 G HN 0.966 nan 8.290 nan 0.000 0.574 148 Y N -0.474 119.872 120.300 0.076 0.000 2.516 148 Y HA 0.157 4.711 4.550 0.005 0.000 0.291 148 Y C 2.483 178.449 175.900 0.110 0.000 1.131 148 Y CA 1.605 59.747 58.100 0.071 0.000 1.281 148 Y CB -0.396 38.108 38.460 0.073 0.000 1.013 148 Y HN 0.566 nan 8.280 nan 0.000 0.554 149 Y N 1.283 121.664 120.300 0.136 0.000 2.181 149 Y HA -0.302 4.252 4.550 0.006 0.000 0.288 149 Y C 2.539 178.462 175.900 0.038 0.000 1.146 149 Y CA 2.091 60.234 58.100 0.072 0.000 1.164 149 Y CB -0.557 37.927 38.460 0.041 0.000 0.982 149 Y HN 0.215 nan 8.280 nan 0.000 0.515 150 Q N 0.062 119.813 119.800 -0.082 0.000 2.046 150 Q HA -0.182 4.161 4.340 0.005 0.000 0.200 150 Q C 2.342 178.267 176.000 -0.125 0.000 0.975 150 Q CA 1.494 57.190 55.803 -0.178 0.000 0.836 150 Q CB -0.135 28.550 28.738 -0.088 0.000 0.896 150 Q HN 0.473 nan 8.270 nan 0.000 0.428 151 R N -0.196 120.277 120.500 -0.044 0.000 2.081 151 R HA -0.157 4.186 4.340 0.005 0.000 0.235 151 R C 2.302 178.610 176.300 0.013 0.000 1.131 151 R CA 1.663 57.761 56.100 -0.003 0.000 0.960 151 R CB -0.290 30.044 30.300 0.056 0.000 0.856 151 R HN 0.302 nan 8.270 nan 0.000 0.436 152 M N 0.704 120.325 119.600 0.035 0.000 2.175 152 M HA -0.060 4.423 4.480 0.005 0.000 0.264 152 M C 1.755 178.028 176.300 -0.045 0.000 1.063 152 M CA 1.560 56.883 55.300 0.038 0.000 1.119 152 M CB -0.046 32.609 32.600 0.092 0.000 1.377 152 M HN 0.069 nan 8.290 nan 0.000 0.415 153 L N -1.277 119.856 121.223 -0.150 0.000 2.093 153 L HA -0.162 4.181 4.340 0.005 0.000 0.208 153 L C 2.209 179.009 176.870 -0.117 0.000 1.085 153 L CA 0.794 55.523 54.840 -0.184 0.000 0.755 153 L CB -0.770 41.093 42.059 -0.326 0.000 0.904 153 L HN 0.144 nan 8.230 nan 0.000 0.435 154 V N -0.903 118.951 119.914 -0.099 0.000 2.427 154 V HA -0.211 3.912 4.120 0.005 0.000 0.248 154 V C 2.439 178.509 176.094 -0.040 0.000 1.051 154 V CA 1.190 63.448 62.300 -0.070 0.000 1.048 154 V CB -0.149 31.637 31.823 -0.061 0.000 0.666 154 V HN 0.174 nan 8.190 nan 0.000 0.456 155 V N 0.020 119.921 119.914 -0.021 0.000 2.287 155 V HA -0.283 3.840 4.120 0.005 0.000 0.248 155 V C 2.327 178.419 176.094 -0.004 0.000 1.053 155 V CA 2.143 64.443 62.300 -0.000 0.000 1.027 155 V CB -0.546 31.293 31.823 0.027 0.000 0.646 155 V HN 0.453 nan 8.190 nan 0.000 0.447 156 L N -1.022 120.195 121.223 -0.011 0.000 2.191 156 L HA -0.155 4.188 4.340 0.005 0.000 0.212 156 L C 2.294 179.151 176.870 -0.022 0.000 1.103 156 L CA 0.785 55.618 54.840 -0.012 0.000 0.769 156 L CB -0.445 41.601 42.059 -0.022 0.000 0.908 156 L HN 0.314 nan 8.230 nan 0.000 0.438 157 L N -0.439 120.761 121.223 -0.038 0.000 2.376 157 L HA -0.104 4.239 4.340 0.005 0.000 0.219 157 L C 2.448 179.299 176.870 -0.031 0.000 1.133 157 L CA 1.358 56.170 54.840 -0.046 0.000 0.816 157 L CB -0.742 41.276 42.059 -0.070 0.000 0.933 157 L HN 0.275 nan 8.230 nan 0.000 0.449 158 Q N -0.142 119.645 119.800 -0.022 0.000 2.369 158 Q HA 0.078 4.421 4.340 0.005 0.000 0.206 158 Q C 1.466 177.461 176.000 -0.007 0.000 0.963 158 Q CA 0.822 56.617 55.803 -0.013 0.000 0.894 158 Q CB -0.442 28.290 28.738 -0.010 0.000 0.965 158 Q HN 0.404 nan 8.270 nan 0.000 0.475 159 A N 1.244 124.060 122.820 -0.006 0.000 2.860 159 A HA -0.181 4.142 4.320 0.005 0.000 0.267 159 A C -0.026 177.559 177.584 0.002 0.000 1.421 159 A CA 0.803 52.840 52.037 0.000 0.000 0.831 159 A CB -2.141 16.860 19.000 0.002 0.000 1.041 159 A HN 0.353 nan 8.150 nan 0.000 0.623 160 N N 0.451 119.151 118.700 0.000 0.000 3.040 160 N HA 0.198 4.941 4.740 0.005 0.000 0.305 160 N C 0.071 175.579 175.510 -0.003 0.000 1.611 160 N CA -0.139 52.910 53.050 -0.002 0.000 1.049 160 N CB 0.413 38.897 38.487 -0.004 0.000 1.342 160 N HN 0.622 nan 8.380 nan 0.000 0.497 161 R N 0.050 120.549 120.500 -0.001 0.000 2.615 161 R HA 0.179 4.522 4.340 0.005 0.000 0.270 161 R C -0.173 176.117 176.300 -0.016 0.000 1.081 161 R CA -0.494 55.602 56.100 -0.007 0.000 1.154 161 R CB 0.833 31.133 30.300 -0.000 0.000 1.063 161 R HN 0.171 nan 8.270 nan 0.000 0.519 162 D N 2.875 123.256 120.400 -0.032 0.000 2.419 162 D HA 0.045 4.689 4.640 0.005 0.000 0.236 162 D C -1.941 174.346 176.300 -0.021 0.000 1.165 162 D CA -0.860 53.117 54.000 -0.037 0.000 0.882 162 D CB 0.308 41.065 40.800 -0.071 0.000 1.201 162 D HN 0.243 nan 8.370 nan 0.000 0.443 163 P HA 0.081 nan 4.420 nan 0.000 0.272 163 P C -0.612 176.688 177.300 0.001 0.000 1.223 163 P CA -0.382 62.715 63.100 -0.004 0.000 0.784 163 P CB 0.698 32.397 31.700 -0.002 0.000 0.923 164 D N 1.286 121.691 120.400 0.007 0.000 2.374 164 D HA 0.348 4.991 4.640 0.005 0.000 0.240 164 D C 0.662 176.969 176.300 0.012 0.000 1.229 164 D CA 0.149 54.157 54.000 0.013 0.000 0.895 164 D CB 0.849 41.656 40.800 0.013 0.000 1.046 164 D HN 0.388 nan 8.370 nan 0.000 0.498 165 A N 2.072 124.901 122.820 0.015 0.000 1.714 165 A HA 0.518 4.841 4.320 0.005 0.000 0.158 165 A C 0.873 178.467 177.584 0.017 0.000 1.763 165 A CA 0.130 52.175 52.037 0.013 0.000 1.419 165 A CB -0.064 18.941 19.000 0.009 0.000 1.113 165 A HN 0.421 nan 8.150 nan 0.000 0.895 166 G N 0.698 109.510 108.800 0.021 0.000 2.335 166 G HA2 0.539 4.502 3.960 0.005 0.000 0.314 166 G HA3 0.539 4.502 3.960 0.005 0.000 0.314 166 G C -0.544 174.384 174.900 0.047 0.000 1.129 166 G CA -0.344 44.771 45.100 0.025 0.000 0.912 166 G HN 0.363 nan 8.290 nan 0.000 0.443 167 I N 2.651 123.245 120.570 0.039 0.000 2.322 167 I HA 0.061 4.234 4.170 0.005 0.000 0.292 167 I C -0.344 175.798 176.117 0.042 0.000 1.060 167 I CA -0.343 60.986 61.300 0.049 0.000 1.309 167 I CB 1.385 39.385 38.000 -0.000 0.000 1.415 167 I HN 0.354 nan 8.210 nan 0.000 0.492 168 D N 6.946 127.395 120.400 0.082 0.000 2.500 168 D HA 0.012 4.655 4.640 0.005 0.000 0.219 168 D C 0.888 177.217 176.300 0.049 0.000 1.137 168 D CA -0.099 53.939 54.000 0.063 0.000 0.946 168 D CB 0.626 41.475 40.800 0.082 0.000 1.022 168 D HN 0.531 nan 8.370 nan 0.000 0.518 169 E N 2.207 122.413 120.200 0.010 0.000 2.515 169 E HA -0.111 4.242 4.350 0.005 0.000 0.201 169 E C 1.299 177.895 176.600 -0.007 0.000 1.071 169 E CA 0.378 56.766 56.400 -0.020 0.000 0.880 169 E CB 0.318 30.002 29.700 -0.027 0.000 0.828 169 E HN 0.560 nan 8.360 nan 0.000 0.540 170 A N 0.437 123.266 122.820 0.016 0.000 1.898 170 A HA -0.140 4.183 4.320 0.005 0.000 0.214 170 A C 2.033 179.643 177.584 0.043 0.000 1.183 170 A CA 0.922 52.972 52.037 0.022 0.000 0.622 170 A CB -0.236 18.778 19.000 0.023 0.000 0.824 170 A HN 0.259 nan 8.150 nan 0.000 0.444 171 Q N -0.348 119.499 119.800 0.078 0.000 2.230 171 Q HA -0.054 4.289 4.340 0.005 0.000 0.202 171 Q C 1.835 177.930 176.000 0.158 0.000 0.963 171 Q CA 1.169 57.052 55.803 0.134 0.000 0.866 171 Q CB -0.062 28.776 28.738 0.167 0.000 0.931 171 Q HN 0.445 nan 8.270 nan 0.000 0.452 172 V N 0.716 120.656 119.914 0.044 0.000 2.427 172 V HA -0.233 3.890 4.120 0.005 0.000 0.248 172 V C 2.046 178.111 176.094 -0.048 0.000 1.051 172 V CA 2.073 64.275 62.300 -0.164 0.000 1.048 172 V CB -0.404 31.247 31.823 -0.287 0.000 0.666 172 V HN 0.426 nan 8.190 nan 0.000 0.456 173 E N -0.407 119.787 120.200 -0.011 0.000 2.112 173 E HA -0.193 4.160 4.350 0.005 0.000 0.190 173 E C 2.271 178.890 176.600 0.033 0.000 0.979 173 E CA 0.764 57.166 56.400 0.003 0.000 0.814 173 E CB 0.010 29.707 29.700 -0.005 0.000 0.762 173 E HN 0.654 nan 8.360 nan 0.000 0.460 174 Q N 0.330 120.158 119.800 0.047 0.000 2.050 174 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 174 Q C 1.762 177.815 176.000 0.088 0.000 0.980 174 Q CA 1.605 57.446 55.803 0.063 0.000 0.840 174 Q CB 0.005 28.779 28.738 0.060 0.000 0.898 174 Q HN 0.286 nan 8.270 nan 0.000 0.424 175 D N 0.329 120.793 120.400 0.107 0.000 2.117 175 D HA -0.115 4.528 4.640 0.005 0.000 0.197 175 D C 1.715 178.104 176.300 0.148 0.000 0.987 175 D CA 1.358 55.436 54.000 0.129 0.000 0.829 175 D CB -0.224 40.690 40.800 0.190 0.000 0.961 175 D HN 0.252 nan 8.370 nan 0.000 0.460 176 A N 0.516 123.418 122.820 0.136 0.000 2.015 176 A HA -0.177 4.146 4.320 0.005 0.000 0.219 176 A C 2.096 179.813 177.584 0.223 0.000 1.163 176 A CA 1.129 53.289 52.037 0.204 0.000 0.646 176 A CB -0.311 18.770 19.000 0.136 0.000 0.806 176 A HN 0.076 nan 8.150 nan 0.000 0.448 177 Q N -0.604 119.285 119.800 0.148 0.000 2.083 177 Q HA -0.046 4.297 4.340 0.005 0.000 0.198 177 Q C 2.428 178.556 176.000 0.214 0.000 0.969 177 Q CA 1.449 57.350 55.803 0.163 0.000 0.838 177 Q CB -0.495 28.302 28.738 0.099 0.000 0.900 177 Q HN 0.617 nan 8.270 nan 0.000 0.436 178 A N 0.631 123.555 122.820 0.174 0.000 1.940 178 A HA -0.150 4.173 4.320 0.005 0.000 0.219 178 A C 2.152 179.861 177.584 0.208 0.000 1.176 178 A CA 1.135 53.271 52.037 0.165 0.000 0.631 178 A CB -0.590 18.500 19.000 0.149 0.000 0.814 178 A HN 0.350 nan 8.150 nan 0.000 0.446 179 L N -2.412 118.982 121.223 0.284 0.000 2.209 179 L HA -0.028 4.315 4.340 0.005 0.000 0.207 179 L C 2.408 179.511 176.870 0.389 0.000 1.094 179 L CA 0.800 55.864 54.840 0.373 0.000 0.790 179 L CB -0.468 41.872 42.059 0.469 0.000 0.932 179 L HN 0.464 nan 8.230 nan 0.000 0.447 180 F N 1.308 121.406 119.950 0.246 0.000 2.069 180 F HA -0.285 4.245 4.527 0.005 0.000 0.298 180 F C 2.619 178.380 175.800 -0.065 0.000 1.113 180 F CA 1.786 59.793 58.000 0.012 0.000 1.214 180 F CB -0.418 38.499 39.000 -0.139 0.000 0.978 180 F HN 0.032 nan 8.300 nan 0.000 0.474 181 Q N -0.228 119.500 119.800 -0.121 0.000 2.061 181 Q HA -0.216 4.127 4.340 0.005 0.000 0.204 181 Q C 2.399 178.210 176.000 -0.315 0.000 0.984 181 Q CA 1.853 57.496 55.803 -0.266 0.000 0.846 181 Q CB -0.548 28.153 28.738 -0.063 0.000 0.902 181 Q HN 0.539 nan 8.270 nan 0.000 0.421 182 A N 0.146 122.815 122.820 -0.252 0.000 1.969 182 A HA -0.068 4.255 4.320 0.005 0.000 0.218 182 A C 2.150 179.173 177.584 -0.936 0.000 1.169 182 A CA 1.511 53.350 52.037 -0.330 0.000 0.635 182 A CB -0.798 18.200 19.000 -0.005 0.000 0.810 182 A HN 0.509 nan 8.150 nan 0.000 0.445 183 G N -0.559 107.510 108.800 -1.217 0.000 2.394 183 G HA2 -0.105 3.859 3.960 0.005 0.000 0.215 183 G HA3 -0.105 3.859 3.960 0.005 0.000 0.215 183 G C 1.290 175.765 174.900 -0.708 0.000 1.165 183 G CA 0.753 44.951 45.100 -1.502 0.000 0.784 183 G HN 0.423 nan 8.290 nan 0.000 0.535 184 E N 0.240 120.116 120.200 -0.540 0.000 2.204 184 E HA -0.013 4.340 4.350 0.005 0.000 0.195 184 E C 2.010 178.427 176.600 -0.305 0.000 0.990 184 E CA 0.367 56.529 56.400 -0.395 0.000 0.821 184 E CB -0.155 29.241 29.700 -0.506 0.000 0.750 184 E HN 0.393 nan 8.360 nan 0.000 0.477 185 L N 0.678 121.694 121.223 -0.344 0.000 2.688 185 L HA 0.077 4.420 4.340 0.005 0.000 0.234 185 L C 0.346 177.107 176.870 -0.182 0.000 1.192 185 L CA -0.044 54.670 54.840 -0.210 0.000 0.984 185 L CB 0.128 42.091 42.059 -0.161 0.000 1.232 185 L HN -0.076 nan 8.230 nan 0.000 0.465 186 K N 0.002 120.244 120.400 -0.264 0.000 3.160 186 K HA -0.243 4.080 4.320 0.005 0.000 0.280 186 K C -0.315 176.289 176.600 0.007 0.000 1.154 186 K CA 0.805 57.014 56.287 -0.129 0.000 0.822 186 K CB -1.690 30.798 32.500 -0.019 0.000 1.239 186 K HN 0.592 nan 8.250 nan 0.000 0.489 187 W N -2.558 118.737 121.300 -0.007 0.000 4.849 187 W HA -0.255 4.408 4.660 0.006 0.000 0.358 187 W C 1.214 177.869 176.519 0.226 0.000 1.331 187 W CA 0.590 57.941 57.345 0.010 0.000 0.844 187 W CB -1.900 27.450 29.460 -0.183 0.000 2.434 187 W HN 0.430 nan 8.180 nan 0.000 1.458 188 G N -1.311 107.638 108.800 0.248 0.000 3.228 188 G HA2 0.364 4.327 3.960 0.005 0.000 0.245 188 G HA3 0.364 4.327 3.960 0.005 0.000 0.245 188 G C 0.296 175.270 174.900 0.125 0.000 1.051 188 G CA 0.708 45.921 45.100 0.189 0.000 0.809 188 G HN 0.131 nan 8.290 nan 0.000 0.531 189 T N -0.053 114.579 114.554 0.129 0.000 2.926 189 T HA 0.407 4.760 4.350 0.005 0.000 0.289 189 T C -0.340 174.363 174.700 0.004 0.000 1.054 189 T CA -0.330 61.798 62.100 0.047 0.000 1.015 189 T CB 1.696 70.582 68.868 0.029 0.000 1.167 189 T HN -0.026 nan 8.240 nan 0.000 0.526 190 D N 0.905 121.261 120.400 -0.074 0.000 2.733 190 D HA -0.146 4.497 4.640 0.005 0.000 0.232 190 D C 0.939 176.970 176.300 -0.448 0.000 1.161 190 D CA 0.772 54.684 54.000 -0.147 0.000 0.653 190 D CB -0.618 40.164 40.800 -0.030 0.000 1.052 190 D HN 0.604 nan 8.370 nan 0.000 0.424 191 E N -0.015 119.730 120.200 -0.757 0.000 2.160 191 E HA -0.204 4.149 4.350 0.005 0.000 0.195 191 E C 1.848 177.775 176.600 -1.122 0.000 0.991 191 E CA 1.339 56.807 56.400 -1.553 0.000 0.810 191 E CB -0.010 28.707 29.700 -1.638 0.000 0.742 191 E HN 0.638 nan 8.360 nan 0.000 0.466 192 E N 1.092 120.936 120.200 -0.594 0.000 2.118 192 E HA -0.274 4.079 4.350 0.005 0.000 0.195 192 E C 1.894 178.393 176.600 -0.170 0.000 0.992 192 E CA 1.162 57.428 56.400 -0.223 0.000 0.804 192 E CB 0.085 29.752 29.700 -0.056 0.000 0.741 192 E HN 0.096 nan 8.360 nan 0.000 0.458 193 K N -0.206 120.078 120.400 -0.194 0.000 2.001 193 K HA -0.150 4.173 4.320 0.005 0.000 0.208 193 K C 2.107 178.732 176.600 0.042 0.000 1.048 193 K CA 1.729 57.987 56.287 -0.047 0.000 0.932 193 K CB -0.286 32.221 32.500 0.012 0.000 0.715 193 K HN 0.243 nan 8.250 nan 0.000 0.437 194 F N -0.181 119.828 119.950 0.098 0.000 2.325 194 F HA 0.033 4.563 4.527 0.005 0.000 0.299 194 F C 1.747 177.670 175.800 0.205 0.000 1.090 194 F CA 0.453 58.548 58.000 0.158 0.000 1.392 194 F CB -0.767 38.453 39.000 0.367 0.000 1.053 194 F HN -0.090 nan 8.300 nan 0.000 0.521 195 I N 0.770 121.487 120.570 0.246 0.000 2.286 195 I HA -0.253 3.920 4.170 0.005 0.000 0.248 195 I C 2.180 178.412 176.117 0.192 0.000 1.115 195 I CA 1.797 63.253 61.300 0.261 0.000 1.392 195 I CB -0.799 37.260 38.000 0.099 0.000 1.065 195 I HN 0.263 nan 8.210 nan 0.000 0.418 196 T N 1.002 115.621 114.554 0.109 0.000 2.857 196 T HA -0.014 4.339 4.350 0.005 0.000 0.266 196 T C 1.912 176.642 174.700 0.050 0.000 1.048 196 T CA 1.039 63.177 62.100 0.063 0.000 1.139 196 T CB -0.084 68.801 68.868 0.028 0.000 0.874 196 T HN 0.234 nan 8.240 nan 0.000 0.455 197 I N 0.102 120.700 120.570 0.047 0.000 2.202 197 I HA -0.091 4.082 4.170 0.005 0.000 0.242 197 I C 1.971 178.059 176.117 -0.047 0.000 1.091 197 I CA 1.400 62.675 61.300 -0.040 0.000 1.368 197 I CB -0.377 37.569 38.000 -0.091 0.000 1.058 197 I HN 0.147 nan 8.210 nan 0.000 0.410 198 F N 0.998 121.034 119.950 0.142 0.000 2.186 198 F HA -0.073 4.457 4.527 0.005 0.000 0.299 198 F C 2.479 178.317 175.800 0.063 0.000 1.090 198 F CA 1.482 59.550 58.000 0.113 0.000 1.307 198 F CB -1.067 37.994 39.000 0.102 0.000 1.019 198 F HN 0.007 nan 8.300 nan 0.000 0.489 199 G N -1.647 107.288 108.800 0.224 0.000 2.453 199 G HA2 -0.080 3.883 3.960 0.005 0.000 0.215 199 G HA3 -0.080 3.883 3.960 0.005 0.000 0.215 199 G C 1.541 176.480 174.900 0.065 0.000 1.147 199 G CA 1.208 46.385 45.100 0.128 0.000 0.802 199 G HN 0.403 nan 8.290 nan 0.000 0.535 200 T N -2.761 111.815 114.554 0.038 0.000 2.958 200 T HA 0.327 4.680 4.350 0.005 0.000 0.256 200 T C 1.006 175.678 174.700 -0.047 0.000 0.983 200 T CA -0.514 61.583 62.100 -0.005 0.000 0.924 200 T CB 0.523 69.383 68.868 -0.014 0.000 1.136 200 T HN -0.078 nan 8.240 nan 0.000 0.506 201 R N 3.382 123.836 120.500 -0.076 0.000 2.738 201 R HA 0.421 4.765 4.340 0.005 0.000 0.268 201 R C 0.849 177.104 176.300 -0.075 0.000 1.062 201 R CA 0.081 56.086 56.100 -0.159 0.000 1.158 201 R CB 0.299 30.473 30.300 -0.210 0.000 1.046 201 R HN 0.631 nan 8.270 nan 0.000 0.493 202 S N -0.625 115.031 115.700 -0.074 0.000 2.603 202 S HA 0.090 4.563 4.470 0.005 0.000 0.268 202 S C 1.459 176.065 174.600 0.010 0.000 1.317 202 S CA -0.877 57.316 58.200 -0.013 0.000 1.012 202 S CB 1.037 64.239 63.200 0.002 0.000 0.926 202 S HN 0.267 nan 8.310 nan 0.000 0.539 203 V N 2.236 122.154 119.914 0.006 0.000 2.343 203 V HA -0.175 3.948 4.120 0.005 0.000 0.247 203 V C 2.979 179.057 176.094 -0.027 0.000 1.051 203 V CA 2.290 64.586 62.300 -0.007 0.000 1.036 203 V CB -1.551 30.279 31.823 0.011 0.000 0.654 203 V HN 1.075 nan 8.190 nan 0.000 0.451 204 S N -0.260 115.438 115.700 -0.002 0.000 2.383 204 S HA -0.304 4.169 4.470 0.005 0.000 0.227 204 S C 1.943 176.531 174.600 -0.020 0.000 1.026 204 S CA 1.758 59.952 58.200 -0.011 0.000 0.981 204 S CB -0.770 62.433 63.200 0.006 0.000 0.818 204 S HN 0.771 nan 8.310 nan 0.000 0.472 205 H N 1.521 120.537 119.070 -0.089 0.000 2.319 205 H HA 0.046 4.606 4.556 0.005 0.000 0.299 205 H C 1.919 177.136 175.328 -0.185 0.000 1.092 205 H CA 2.117 58.102 56.048 -0.105 0.000 1.302 205 H CB -0.392 29.318 29.762 -0.087 0.000 1.373 205 H HN 0.348 nan 8.280 nan 0.000 0.497 206 L N -0.231 120.938 121.223 -0.090 0.000 2.156 206 L HA -0.079 4.264 4.340 0.005 0.000 0.208 206 L C 2.636 179.037 176.870 -0.782 0.000 1.095 206 L CA 0.991 55.576 54.840 -0.425 0.000 0.770 206 L CB -0.213 41.582 42.059 -0.439 0.000 0.914 206 L HN 0.275 nan 8.230 nan 0.000 0.439 207 R N -0.499 119.737 120.500 -0.441 0.000 2.148 207 R HA -0.104 4.239 4.340 0.005 0.000 0.227 207 R C 2.201 178.394 176.300 -0.179 0.000 1.103 207 R CA 0.637 56.560 56.100 -0.295 0.000 0.983 207 R CB -0.050 30.193 30.300 -0.094 0.000 0.874 207 R HN 0.167 nan 8.270 nan 0.000 0.451 208 K N 0.447 120.722 120.400 -0.208 0.000 2.057 208 K HA -0.053 4.270 4.320 0.005 0.000 0.206 208 K C 2.076 178.585 176.600 -0.152 0.000 1.050 208 K CA 0.913 57.100 56.287 -0.167 0.000 0.935 208 K CB -0.274 32.088 32.500 -0.230 0.000 0.715 208 K HN 0.032 nan 8.250 nan 0.000 0.439 209 V N 1.343 121.102 119.914 -0.257 0.000 2.287 209 V HA -0.242 3.881 4.120 0.005 0.000 0.248 209 V C 2.248 178.439 176.094 0.162 0.000 1.053 209 V CA 1.631 63.871 62.300 -0.101 0.000 1.027 209 V CB -0.583 31.156 31.823 -0.140 0.000 0.646 209 V HN 0.072 nan 8.190 nan 0.000 0.447 210 F N 0.482 120.461 119.950 0.048 0.000 2.171 210 F HA -0.120 4.409 4.527 0.005 0.000 0.300 210 F C 2.316 178.195 175.800 0.131 0.000 1.090 210 F CA 1.008 59.054 58.000 0.076 0.000 1.293 210 F CB -1.120 37.904 39.000 0.041 0.000 1.013 210 F HN 0.264 nan 8.300 nan 0.000 0.486 211 D N 0.097 120.649 120.400 0.254 0.000 2.084 211 D HA -0.151 4.492 4.640 0.005 0.000 0.196 211 D C 2.247 178.634 176.300 0.144 0.000 0.985 211 D CA 1.211 55.310 54.000 0.164 0.000 0.826 211 D CB -0.318 40.530 40.800 0.080 0.000 0.978 211 D HN 0.079 nan 8.370 nan 0.000 0.456 212 K N 0.161 120.628 120.400 0.111 0.000 2.103 212 K HA -0.204 4.119 4.320 0.005 0.000 0.207 212 K C 2.180 178.832 176.600 0.087 0.000 1.048 212 K CA 0.979 57.303 56.287 0.062 0.000 0.930 212 K CB -0.712 31.803 32.500 0.026 0.000 0.716 212 K HN 0.169 nan 8.250 nan 0.000 0.444 213 Y N 0.491 120.831 120.300 0.068 0.000 2.070 213 Y HA -0.245 4.309 4.550 0.006 0.000 0.280 213 Y C 2.254 178.187 175.900 0.056 0.000 1.148 213 Y CA 2.528 60.684 58.100 0.093 0.000 1.125 213 Y CB -0.367 38.222 38.460 0.214 0.000 0.975 213 Y HN 0.129 nan 8.280 nan 0.000 0.492 214 M N -0.105 119.719 119.600 0.374 0.000 2.202 214 M HA -0.202 4.281 4.480 0.005 0.000 0.262 214 M C 1.964 178.278 176.300 0.024 0.000 1.063 214 M CA 2.443 57.892 55.300 0.247 0.000 1.097 214 M CB -0.396 32.344 32.600 0.234 0.000 1.382 214 M HN 0.571 nan 8.290 nan 0.000 0.413 215 T N -1.920 112.629 114.554 -0.009 0.000 3.023 215 T HA 0.020 4.373 4.350 0.005 0.000 0.266 215 T C 1.553 176.152 174.700 -0.168 0.000 1.093 215 T CA 0.734 62.793 62.100 -0.069 0.000 1.129 215 T CB -0.631 68.211 68.868 -0.044 0.000 0.899 215 T HN 0.483 nan 8.240 nan 0.000 0.491 216 I N 2.167 122.577 120.570 -0.267 0.000 2.406 216 I HA -0.063 4.110 4.170 0.005 0.000 0.249 216 I C 2.811 178.564 176.117 -0.606 0.000 1.122 216 I CA 1.351 62.360 61.300 -0.485 0.000 1.431 216 I CB -0.138 37.470 38.000 -0.653 0.000 1.087 216 I HN 0.431 nan 8.210 nan 0.000 0.424 217 S N -0.674 114.724 115.700 -0.503 0.000 2.497 217 S HA 0.282 4.755 4.470 0.005 0.000 0.221 217 S C 1.746 176.211 174.600 -0.226 0.000 1.037 217 S CA 0.453 58.460 58.200 -0.322 0.000 0.920 217 S CB 0.877 63.970 63.200 -0.179 0.000 0.800 217 S HN 0.507 nan 8.310 nan 0.000 0.505 218 G N 0.643 109.334 108.800 -0.181 0.000 2.253 218 G HA2 -0.224 3.739 3.960 0.005 0.000 0.251 218 G HA3 -0.224 3.739 3.960 0.005 0.000 0.251 218 G C -0.108 174.751 174.900 -0.069 0.000 0.998 218 G CA 0.316 45.306 45.100 -0.183 0.000 0.621 218 G HN 0.455 nan 8.290 nan 0.000 0.524 219 F N 1.246 121.251 119.950 0.092 0.000 2.483 219 F HA 0.663 5.194 4.527 0.005 0.000 0.329 219 F C 0.657 176.611 175.800 0.258 0.000 1.064 219 F CA -1.575 56.522 58.000 0.162 0.000 0.986 219 F CB 1.207 40.327 39.000 0.199 0.000 1.218 219 F HN -0.071 nan 8.300 nan 0.000 0.484 220 Q N 2.344 122.392 119.800 0.412 0.000 2.286 220 Q HA 0.184 4.527 4.340 0.005 0.000 0.257 220 Q C 1.471 177.557 176.000 0.143 0.000 0.941 220 Q CA -0.039 55.902 55.803 0.230 0.000 0.912 220 Q CB 1.585 30.380 28.738 0.096 0.000 1.192 220 Q HN 0.824 nan 8.270 nan 0.000 0.410 221 I N 2.044 122.558 120.570 -0.093 0.000 2.502 221 I HA -0.343 3.830 4.170 0.005 0.000 0.258 221 I C 0.990 176.992 176.117 -0.193 0.000 1.172 221 I CA 1.354 62.427 61.300 -0.379 0.000 1.430 221 I CB 0.422 37.908 38.000 -0.858 0.000 1.086 221 I HN 0.654 nan 8.210 nan 0.000 0.440 222 E N 0.725 120.806 120.200 -0.199 0.000 2.150 222 E HA -0.229 4.124 4.350 0.005 0.000 0.193 222 E C 1.897 178.433 176.600 -0.107 0.000 0.985 222 E CA 1.125 57.421 56.400 -0.174 0.000 0.814 222 E CB -0.051 29.562 29.700 -0.145 0.000 0.752 222 E HN 0.559 nan 8.360 nan 0.000 0.466 223 E N -0.270 119.875 120.200 -0.091 0.000 2.268 223 E HA -0.123 4.230 4.350 0.005 0.000 0.195 223 E C 1.595 178.114 176.600 -0.136 0.000 0.995 223 E CA 1.421 57.713 56.400 -0.181 0.000 0.836 223 E CB -0.079 29.379 29.700 -0.403 0.000 0.763 223 E HN 0.327 nan 8.360 nan 0.000 0.491 224 T N -1.306 113.262 114.554 0.023 0.000 3.194 224 T HA 0.167 4.520 4.350 0.005 0.000 0.251 224 T C 0.568 175.387 174.700 0.197 0.000 1.132 224 T CA -0.001 62.189 62.100 0.149 0.000 1.028 224 T CB -0.270 68.819 68.868 0.370 0.000 0.976 224 T HN -0.068 nan 8.240 nan 0.000 0.535 225 I N 0.612 121.209 120.570 0.045 0.000 2.730 225 I HA 0.552 4.725 4.170 0.005 0.000 0.298 225 I C -1.291 174.791 176.117 -0.058 0.000 1.089 225 I CA -1.250 60.038 61.300 -0.020 0.000 1.041 225 I CB 2.270 40.173 38.000 -0.162 0.000 1.235 225 I HN -0.018 nan 8.210 nan 0.000 0.423 226 D N 2.373 122.740 120.400 -0.055 0.000 2.362 226 D HA 0.371 5.014 4.640 0.005 0.000 0.247 226 D C 0.796 177.047 176.300 -0.082 0.000 1.050 226 D CA -0.730 53.232 54.000 -0.065 0.000 0.839 226 D CB 1.559 42.329 40.800 -0.050 0.000 1.283 226 D HN 0.570 nan 8.370 nan 0.000 0.477 227 R N 2.859 123.302 120.500 -0.096 0.000 2.062 227 R HA 0.034 4.377 4.340 0.005 0.000 0.226 227 R C 1.605 177.824 176.300 -0.136 0.000 1.125 227 R CA 0.867 56.894 56.100 -0.122 0.000 0.966 227 R CB -0.337 29.875 30.300 -0.146 0.000 0.861 227 R HN 0.483 nan 8.270 nan 0.000 0.433 228 E N 0.782 120.898 120.200 -0.140 0.000 2.274 228 E HA -0.078 4.275 4.350 0.005 0.000 0.194 228 E C 0.233 176.773 176.600 -0.100 0.000 0.996 228 E CA 0.930 57.245 56.400 -0.142 0.000 0.840 228 E CB 0.218 29.842 29.700 -0.128 0.000 0.772 228 E HN 0.345 nan 8.360 nan 0.000 0.491 229 T N -0.986 113.519 114.554 -0.083 0.000 2.867 229 T HA 0.234 4.587 4.350 0.005 0.000 0.286 229 T C 0.207 174.866 174.700 -0.069 0.000 1.022 229 T CA -0.564 61.497 62.100 -0.065 0.000 0.933 229 T CB 1.344 70.183 68.868 -0.048 0.000 1.280 229 T HN -0.029 nan 8.240 nan 0.000 0.566 230 S N -0.874 114.791 115.700 -0.058 0.000 2.713 230 S HA 0.689 5.162 4.470 0.005 0.000 0.277 230 S C 0.164 174.722 174.600 -0.070 0.000 1.168 230 S CA 0.107 58.267 58.200 -0.067 0.000 0.994 230 S CB 0.948 64.116 63.200 -0.054 0.000 1.054 230 S HN 1.367 nan 8.310 nan 0.000 0.555 231 G N 1.025 109.772 108.800 -0.088 0.000 3.199 231 G HA2 -0.130 3.833 3.960 0.005 0.000 0.680 231 G HA3 -0.130 3.833 3.960 0.005 0.000 0.680 231 G C -0.065 174.740 174.900 -0.158 0.000 1.197 231 G CA -0.521 44.527 45.100 -0.087 0.000 1.143 231 G HN 0.657 nan 8.290 nan 0.000 0.492 232 N N 0.217 118.760 118.700 -0.262 0.000 2.069 232 N HA -0.145 4.598 4.740 0.005 0.000 0.191 232 N C 2.464 177.757 175.510 -0.361 0.000 1.031 232 N CA 1.427 54.150 53.050 -0.546 0.000 0.852 232 N CB -0.003 37.795 38.487 -1.149 0.000 1.018 232 N HN 0.514 nan 8.380 nan 0.000 0.423 233 L N 1.543 122.697 121.223 -0.115 0.000 2.131 233 L HA -0.103 4.240 4.340 0.005 0.000 0.210 233 L C 1.640 178.484 176.870 -0.042 0.000 1.092 233 L CA 1.701 56.595 54.840 0.090 0.000 0.759 233 L CB -0.251 41.919 42.059 0.185 0.000 0.903 233 L HN 0.071 nan 8.230 nan 0.000 0.435 234 E N -1.001 119.142 120.200 -0.095 0.000 2.072 234 E HA -0.188 4.165 4.350 0.005 0.000 0.191 234 E C 2.192 178.666 176.600 -0.211 0.000 0.985 234 E CA 0.926 57.214 56.400 -0.186 0.000 0.801 234 E CB -0.171 29.450 29.700 -0.131 0.000 0.750 234 E HN 0.435 nan 8.360 nan 0.000 0.452 235 Q N 0.027 119.734 119.800 -0.156 0.000 2.096 235 Q HA -0.155 4.188 4.340 0.005 0.000 0.204 235 Q C 2.251 178.181 176.000 -0.115 0.000 0.982 235 Q CA 0.901 56.629 55.803 -0.125 0.000 0.850 235 Q CB -0.367 28.305 28.738 -0.110 0.000 0.901 235 Q HN 0.252 nan 8.270 nan 0.000 0.422 236 L N 0.122 121.294 121.223 -0.084 0.000 2.056 236 L HA -0.118 4.225 4.340 0.005 0.000 0.207 236 L C 1.990 178.722 176.870 -0.230 0.000 1.078 236 L CA 1.239 56.047 54.840 -0.053 0.000 0.749 236 L CB -0.795 41.339 42.059 0.124 0.000 0.901 236 L HN 0.116 nan 8.230 nan 0.000 0.433 237 L N -1.046 119.967 121.223 -0.350 0.000 2.012 237 L HA -0.209 4.134 4.340 0.005 0.000 0.210 237 L C 2.436 178.934 176.870 -0.621 0.000 1.073 237 L CA 1.507 55.936 54.840 -0.685 0.000 0.748 237 L CB -1.370 40.148 42.059 -0.902 0.000 0.891 237 L HN 0.275 nan 8.230 nan 0.000 0.431 238 L N -0.695 120.262 121.223 -0.443 0.000 2.056 238 L HA -0.084 4.259 4.340 0.005 0.000 0.207 238 L C 2.528 179.232 176.870 -0.277 0.000 1.078 238 L CA 1.932 56.571 54.840 -0.335 0.000 0.749 238 L CB -1.086 40.845 42.059 -0.213 0.000 0.901 238 L HN 0.234 nan 8.230 nan 0.000 0.433 239 A N -1.436 121.219 122.820 -0.275 0.000 1.902 239 A HA -0.155 4.168 4.320 0.005 0.000 0.217 239 A C 2.317 179.580 177.584 -0.535 0.000 1.181 239 A CA 1.957 53.693 52.037 -0.502 0.000 0.623 239 A CB -0.976 17.783 19.000 -0.401 0.000 0.818 239 A HN 0.253 nan 8.150 nan 0.000 0.443 240 V N -0.507 119.194 119.914 -0.355 0.000 2.295 240 V HA -0.222 3.901 4.120 0.005 0.000 0.246 240 V C 2.585 178.605 176.094 -0.124 0.000 1.049 240 V CA 1.975 64.140 62.300 -0.226 0.000 1.024 240 V CB -0.696 31.018 31.823 -0.182 0.000 0.648 240 V HN 0.368 nan 8.190 nan 0.000 0.447 241 V N -0.120 119.679 119.914 -0.191 0.000 2.343 241 V HA -0.283 3.840 4.120 0.005 0.000 0.247 241 V C 2.415 178.477 176.094 -0.055 0.000 1.051 241 V CA 2.088 64.314 62.300 -0.124 0.000 1.036 241 V CB -0.700 30.836 31.823 -0.479 0.000 0.654 241 V HN 0.566 nan 8.190 nan 0.000 0.451 242 K N -0.203 120.123 120.400 -0.122 0.000 2.148 242 K HA -0.093 4.230 4.320 0.005 0.000 0.204 242 K C 2.332 178.945 176.600 0.021 0.000 1.050 242 K CA 1.562 57.839 56.287 -0.015 0.000 0.942 242 K CB -0.253 32.294 32.500 0.078 0.000 0.724 242 K HN 0.365 nan 8.250 nan 0.000 0.446 243 S N 1.018 116.656 115.700 -0.104 0.000 2.406 243 S HA -0.039 4.435 4.470 0.005 0.000 0.228 243 S C 1.876 176.508 174.600 0.054 0.000 1.020 243 S CA 0.705 58.881 58.200 -0.040 0.000 0.965 243 S CB -0.084 63.026 63.200 -0.151 0.000 0.798 243 S HN 0.100 nan 8.310 nan 0.000 0.488 244 I N 1.964 122.592 120.570 0.097 0.000 2.315 244 I HA -0.110 4.063 4.170 0.005 0.000 0.248 244 I C 2.400 178.611 176.117 0.156 0.000 1.117 244 I CA 1.247 62.636 61.300 0.149 0.000 1.404 244 I CB -0.291 37.855 38.000 0.244 0.000 1.071 244 I HN 0.148 nan 8.210 nan 0.000 0.419 245 R N -0.699 119.916 120.500 0.192 0.000 2.062 245 R HA 0.053 4.396 4.340 0.005 0.000 0.231 245 R C 0.669 177.036 176.300 0.112 0.000 1.136 245 R CA 1.362 57.558 56.100 0.161 0.000 0.948 245 R CB -0.252 30.135 30.300 0.144 0.000 0.845 245 R HN 0.294 nan 8.270 nan 0.000 0.430 246 S N -1.082 114.685 115.700 0.113 0.000 2.428 246 S HA 0.200 4.673 4.470 0.005 0.000 0.269 246 S C 0.457 175.144 174.600 0.145 0.000 1.026 246 S CA -0.634 57.633 58.200 0.110 0.000 1.019 246 S CB 0.569 63.827 63.200 0.097 0.000 1.191 246 S HN 0.172 nan 8.310 nan 0.000 0.429 247 I N 4.522 125.176 120.570 0.139 0.000 2.208 247 I HA -0.040 4.133 4.170 0.005 0.000 0.245 247 I C -0.980 175.256 176.117 0.200 0.000 1.097 247 I CA 1.029 62.440 61.300 0.185 0.000 1.363 247 I CB -0.659 37.429 38.000 0.145 0.000 1.051 247 I HN 0.473 nan 8.210 nan 0.000 0.413 248 P HA -0.087 nan 4.420 nan 0.000 0.221 248 P C 1.403 178.784 177.300 0.135 0.000 1.150 248 P CA 1.373 64.553 63.100 0.134 0.000 0.800 248 P CB 0.026 31.794 31.700 0.115 0.000 0.787 249 A N -0.919 121.981 122.820 0.134 0.000 1.873 249 A HA -0.231 4.092 4.320 0.005 0.000 0.215 249 A C 2.279 179.961 177.584 0.164 0.000 1.186 249 A CA 1.482 53.590 52.037 0.119 0.000 0.616 249 A CB -1.901 17.152 19.000 0.088 0.000 0.823 249 A HN 0.175 nan 8.150 nan 0.000 0.442 250 Y N 0.450 120.805 120.300 0.093 0.000 2.200 250 Y HA -0.079 4.474 4.550 0.004 0.000 0.290 250 Y C 1.827 177.805 175.900 0.130 0.000 1.137 250 Y CA 1.666 59.827 58.100 0.101 0.000 1.163 250 Y CB -0.330 38.174 38.460 0.072 0.000 0.988 250 Y HN 0.186 nan 8.280 nan 0.000 0.518 251 L N -0.251 120.925 121.223 -0.079 0.000 2.156 251 L HA -0.095 4.248 4.340 0.005 0.000 0.208 251 L C 2.747 179.608 176.870 -0.015 0.000 1.095 251 L CA 0.867 55.620 54.840 -0.145 0.000 0.770 251 L CB -0.848 41.226 42.059 0.025 0.000 0.914 251 L HN 0.330 nan 8.230 nan 0.000 0.439 252 A N -0.128 122.759 122.820 0.113 0.000 1.933 252 A HA -0.260 4.063 4.320 0.005 0.000 0.218 252 A C 2.271 180.029 177.584 0.290 0.000 1.175 252 A CA 1.887 54.101 52.037 0.295 0.000 0.628 252 A CB -0.408 18.794 19.000 0.335 0.000 0.814 252 A HN 0.468 nan 8.150 nan 0.000 0.444 253 E N -0.928 119.388 120.200 0.194 0.000 2.107 253 E HA -0.120 4.233 4.350 0.005 0.000 0.191 253 E C 1.897 178.526 176.600 0.049 0.000 0.982 253 E CA 1.363 57.853 56.400 0.150 0.000 0.809 253 E CB -0.078 29.781 29.700 0.265 0.000 0.756 253 E HN 0.538 nan 8.360 nan 0.000 0.459 254 T N 1.416 115.935 114.554 -0.058 0.000 2.746 254 T HA -0.132 4.221 4.350 0.005 0.000 0.267 254 T C 1.837 176.542 174.700 0.008 0.000 1.039 254 T CA 0.934 62.993 62.100 -0.068 0.000 1.142 254 T CB -0.116 68.593 68.868 -0.265 0.000 0.866 254 T HN 0.149 nan 8.240 nan 0.000 0.444 255 L N -0.473 120.773 121.223 0.038 0.000 2.056 255 L HA -0.073 4.270 4.340 0.005 0.000 0.207 255 L C 2.360 179.281 176.870 0.085 0.000 1.078 255 L CA 1.445 56.333 54.840 0.080 0.000 0.749 255 L CB -0.545 41.595 42.059 0.135 0.000 0.901 255 L HN 0.266 nan 8.230 nan 0.000 0.433 256 Y N -0.042 120.179 120.300 -0.131 0.000 2.128 256 Y HA -0.341 4.212 4.550 0.005 0.000 0.284 256 Y C 2.374 178.002 175.900 -0.453 0.000 1.154 256 Y CA 1.739 59.527 58.100 -0.520 0.000 1.149 256 Y CB -0.524 36.902 38.460 -1.722 0.000 0.976 256 Y HN 0.077 nan 8.280 nan 0.000 0.505 257 Y N -0.371 119.795 120.300 -0.224 0.000 2.439 257 Y HA 0.025 4.578 4.550 0.005 0.000 0.292 257 Y C 2.548 178.343 175.900 -0.174 0.000 1.130 257 Y CA 0.640 58.600 58.100 -0.232 0.000 1.254 257 Y CB -1.065 37.344 38.460 -0.085 0.000 1.000 257 Y HN 0.250 nan 8.280 nan 0.000 0.554 258 A N -0.595 122.227 122.820 0.004 0.000 2.070 258 A HA -0.158 4.165 4.320 0.005 0.000 0.220 258 A C 2.064 179.623 177.584 -0.041 0.000 1.159 258 A CA 1.736 53.772 52.037 -0.002 0.000 0.656 258 A CB -0.485 18.523 19.000 0.012 0.000 0.800 258 A HN 0.474 nan 8.150 nan 0.000 0.453 259 M N -1.957 117.571 119.600 -0.119 0.000 2.449 259 M HA 0.154 4.637 4.480 0.005 0.000 0.262 259 M C 0.441 176.623 176.300 -0.198 0.000 1.152 259 M CA -0.040 55.182 55.300 -0.130 0.000 1.104 259 M CB 0.403 32.932 32.600 -0.117 0.000 1.416 259 M HN 0.053 nan 8.290 nan 0.000 0.519 260 K N 2.272 122.466 120.400 -0.345 0.000 2.436 260 K HA 0.378 4.701 4.320 0.005 0.000 0.282 260 K C 0.186 176.702 176.600 -0.139 0.000 1.044 260 K CA 1.178 57.249 56.287 -0.361 0.000 1.028 260 K CB -0.294 31.835 32.500 -0.617 0.000 0.919 260 K HN 0.367 nan 8.250 nan 0.000 0.474 261 G N 2.290 111.032 108.800 -0.097 0.000 2.498 261 G HA2 0.096 4.059 3.960 0.005 0.000 0.651 261 G HA3 0.096 4.059 3.960 0.005 0.000 0.651 261 G C -0.820 174.059 174.900 -0.036 0.000 1.284 261 G CA -0.596 44.477 45.100 -0.045 0.000 0.950 261 G HN 0.842 nan 8.290 nan 0.000 0.511 262 A N 0.187 122.994 122.820 -0.022 0.000 2.545 262 A HA 0.726 5.049 4.320 0.005 0.000 0.253 262 A C 1.866 179.442 177.584 -0.014 0.000 1.074 262 A CA 2.320 54.348 52.037 -0.016 0.000 0.760 262 A CB -0.664 18.330 19.000 -0.011 0.000 1.005 262 A HN 2.898 nan 8.150 nan 0.000 0.506 263 G N 2.080 110.873 108.800 -0.012 0.000 2.725 263 G HA2 0.166 4.129 3.960 0.005 0.000 0.220 263 G HA3 0.166 4.129 3.960 0.005 0.000 0.220 263 G C -0.250 174.648 174.900 -0.004 0.000 1.357 263 G CA -0.237 44.860 45.100 -0.004 0.000 0.866 263 G HN 1.755 nan 8.290 nan 0.000 0.548 264 T N -0.359 114.202 114.554 0.012 0.000 2.900 264 T HA 0.524 4.877 4.350 0.005 0.000 0.295 264 T C -0.858 173.865 174.700 0.038 0.000 1.044 264 T CA -0.234 61.881 62.100 0.024 0.000 0.995 264 T CB 2.071 70.973 68.868 0.056 0.000 1.072 264 T HN 0.730 nan 8.240 nan 0.000 0.473 265 D N 1.518 121.942 120.400 0.040 0.000 2.551 265 D HA 0.103 4.746 4.640 0.005 0.000 0.223 265 D C 0.667 177.029 176.300 0.104 0.000 1.144 265 D CA -0.304 53.735 54.000 0.064 0.000 1.025 265 D CB 0.025 40.853 40.800 0.048 0.000 1.085 265 D HN 0.374 nan 8.370 nan 0.000 0.506 266 D N 0.668 121.141 120.400 0.122 0.000 2.218 266 D HA -0.210 4.433 4.640 0.005 0.000 0.204 266 D C 1.332 177.772 176.300 0.234 0.000 0.976 266 D CA 0.773 54.881 54.000 0.180 0.000 0.853 266 D CB 0.207 41.074 40.800 0.112 0.000 0.939 266 D HN 0.536 nan 8.370 nan 0.000 0.481 267 H N 0.817 119.929 119.070 0.069 0.000 2.389 267 H HA -0.023 4.536 4.556 0.004 0.000 0.299 267 H C 1.789 177.169 175.328 0.087 0.000 1.081 267 H CA 1.415 57.508 56.048 0.075 0.000 1.345 267 H CB -0.094 29.699 29.762 0.052 0.000 1.393 267 H HN -0.057 nan 8.280 nan 0.000 0.520 268 T N 0.799 115.390 114.554 0.060 0.000 2.896 268 T HA -0.059 4.294 4.350 0.005 0.000 0.263 268 T C 2.057 176.776 174.700 0.031 0.000 1.050 268 T CA 0.883 62.969 62.100 -0.023 0.000 1.140 268 T CB -0.262 68.602 68.868 -0.007 0.000 0.877 268 T HN 0.188 nan 8.240 nan 0.000 0.457 269 L N 1.237 122.504 121.223 0.074 0.000 2.046 269 L HA 0.077 4.420 4.340 0.005 0.000 0.208 269 L C 2.043 178.963 176.870 0.084 0.000 1.077 269 L CA 1.584 56.462 54.840 0.064 0.000 0.747 269 L CB -0.646 41.460 42.059 0.078 0.000 0.896 269 L HN 0.251 nan 8.230 nan 0.000 0.432 270 I N -0.631 120.033 120.570 0.156 0.000 2.163 270 I HA -0.283 3.890 4.170 0.005 0.000 0.240 270 I C 2.757 178.979 176.117 0.176 0.000 1.081 270 I CA 1.525 62.934 61.300 0.181 0.000 1.353 270 I CB -0.401 37.761 38.000 0.269 0.000 1.054 270 I HN 0.307 nan 8.210 nan 0.000 0.407 271 R N 0.842 121.451 120.500 0.181 0.000 2.091 271 R HA -0.161 4.182 4.340 0.005 0.000 0.238 271 R C 2.193 178.607 176.300 0.189 0.000 1.136 271 R CA 1.773 58.004 56.100 0.218 0.000 0.959 271 R CB -0.139 30.152 30.300 -0.014 0.000 0.856 271 R HN 0.184 nan 8.270 nan 0.000 0.437 272 V N 0.785 120.757 119.914 0.096 0.000 2.323 272 V HA -0.223 3.900 4.120 0.005 0.000 0.244 272 V C 2.514 178.651 176.094 0.072 0.000 1.041 272 V CA 1.444 63.790 62.300 0.077 0.000 1.025 272 V CB -0.371 31.474 31.823 0.036 0.000 0.656 272 V HN 0.320 nan 8.190 nan 0.000 0.451 273 M N -0.165 119.463 119.600 0.047 0.000 2.108 273 M HA -0.138 4.345 4.480 0.005 0.000 0.261 273 M C 2.234 178.546 176.300 0.020 0.000 1.066 273 M CA 1.679 56.989 55.300 0.017 0.000 1.107 273 M CB -1.075 31.516 32.600 -0.014 0.000 1.356 273 M HN 0.289 nan 8.290 nan 0.000 0.406 274 V N 0.293 120.223 119.914 0.027 0.000 2.323 274 V HA -0.186 3.937 4.120 0.005 0.000 0.244 274 V C 2.498 178.592 176.094 0.001 0.000 1.041 274 V CA 1.950 64.219 62.300 -0.051 0.000 1.025 274 V CB -0.968 30.738 31.823 -0.195 0.000 0.656 274 V HN 0.580 nan 8.190 nan 0.000 0.451 275 S N 0.145 115.938 115.700 0.156 0.000 2.453 275 S HA -0.066 4.408 4.470 0.005 0.000 0.231 275 S C 1.764 176.444 174.600 0.132 0.000 1.005 275 S CA 0.548 58.889 58.200 0.236 0.000 0.949 275 S CB -0.149 63.258 63.200 0.344 0.000 0.774 275 S HN 0.477 nan 8.310 nan 0.000 0.510 276 R N 1.388 121.946 120.500 0.096 0.000 2.397 276 R HA 0.309 4.652 4.340 0.005 0.000 0.241 276 R C 2.146 178.484 176.300 0.063 0.000 0.914 276 R CA 0.773 56.922 56.100 0.082 0.000 1.071 276 R CB -0.971 29.380 30.300 0.085 0.000 1.116 276 R HN 0.670 nan 8.270 nan 0.000 0.524 277 S N 1.078 116.803 115.700 0.041 0.000 2.387 277 S HA -0.156 4.317 4.470 0.005 0.000 0.230 277 S C 1.242 175.863 174.600 0.036 0.000 1.035 277 S CA 1.211 59.429 58.200 0.030 0.000 1.014 277 S CB -0.094 63.105 63.200 -0.003 0.000 0.836 277 S HN 0.381 nan 8.310 nan 0.000 0.466 278 E N -0.079 120.138 120.200 0.029 0.000 2.499 278 E HA 0.408 4.761 4.350 0.005 0.000 0.199 278 E C 0.786 177.407 176.600 0.035 0.000 1.016 278 E CA -0.100 56.314 56.400 0.024 0.000 0.933 278 E CB 0.261 29.965 29.700 0.006 0.000 1.050 278 E HN 0.605 nan 8.360 nan 0.000 0.462 279 I N 0.461 121.063 120.570 0.053 0.000 3.818 279 I HA 0.019 4.192 4.170 0.005 0.000 0.242 279 I C 0.775 176.935 176.117 0.073 0.000 1.111 279 I CA 0.203 61.538 61.300 0.059 0.000 1.576 279 I CB 0.464 38.504 38.000 0.067 0.000 1.572 279 I HN -0.019 nan 8.210 nan 0.000 0.450 280 D N 0.043 120.497 120.400 0.091 0.000 2.594 280 D HA 0.043 4.686 4.640 0.005 0.000 0.256 280 D C 1.383 177.763 176.300 0.134 0.000 1.393 280 D CA -0.219 53.849 54.000 0.113 0.000 0.797 280 D CB -0.213 40.650 40.800 0.105 0.000 1.110 280 D HN 0.054 nan 8.370 nan 0.000 0.495 281 L N -0.098 121.199 121.223 0.123 0.000 2.187 281 L HA 0.074 4.417 4.340 0.005 0.000 0.213 281 L C 1.600 178.541 176.870 0.119 0.000 1.100 281 L CA 1.370 56.272 54.840 0.103 0.000 0.765 281 L CB -0.800 41.306 42.059 0.078 0.000 0.904 281 L HN 0.151 nan 8.230 nan 0.000 0.437 282 F N -0.074 119.894 119.950 0.029 0.000 2.206 282 F HA -0.161 4.369 4.527 0.005 0.000 0.298 282 F C 2.312 178.135 175.800 0.038 0.000 1.090 282 F CA 1.568 59.584 58.000 0.028 0.000 1.323 282 F CB -0.207 38.806 39.000 0.022 0.000 1.028 282 F HN 0.238 nan 8.300 nan 0.000 0.492 283 N N 0.659 119.505 118.700 0.244 0.000 2.216 283 N HA -0.141 4.603 4.740 0.005 0.000 0.183 283 N C 2.051 177.615 175.510 0.090 0.000 1.017 283 N CA 1.680 54.830 53.050 0.166 0.000 0.861 283 N CB -0.218 38.364 38.487 0.159 0.000 0.986 283 N HN 0.350 nan 8.380 nan 0.000 0.428 284 I N 1.335 121.960 120.570 0.091 0.000 2.226 284 I HA -0.224 3.949 4.170 0.005 0.000 0.245 284 I C 2.516 178.683 176.117 0.083 0.000 1.100 284 I CA 1.025 62.383 61.300 0.097 0.000 1.374 284 I CB -0.143 37.912 38.000 0.093 0.000 1.057 284 I HN 0.032 nan 8.210 nan 0.000 0.413 285 R N 0.640 121.129 120.500 -0.018 0.000 2.096 285 R HA -0.133 4.210 4.340 0.005 0.000 0.235 285 R C 2.267 178.543 176.300 -0.040 0.000 1.127 285 R CA 1.134 57.182 56.100 -0.087 0.000 0.968 285 R CB -0.032 30.113 30.300 -0.259 0.000 0.861 285 R HN 0.300 nan 8.270 nan 0.000 0.440 286 K N 0.081 120.437 120.400 -0.073 0.000 2.116 286 K HA -0.053 4.270 4.320 0.005 0.000 0.203 286 K C 1.825 178.440 176.600 0.024 0.000 1.052 286 K CA 0.700 56.962 56.287 -0.041 0.000 0.952 286 K CB 0.124 32.599 32.500 -0.042 0.000 0.729 286 K HN 0.145 nan 8.250 nan 0.000 0.446 287 E N 0.648 120.879 120.200 0.052 0.000 2.077 287 E HA -0.162 4.191 4.350 0.005 0.000 0.193 287 E C 1.849 178.477 176.600 0.046 0.000 0.989 287 E CA 0.842 57.262 56.400 0.034 0.000 0.800 287 E CB -0.350 29.383 29.700 0.054 0.000 0.746 287 E HN 0.205 nan 8.360 nan 0.000 0.452 288 F N 1.992 121.955 119.950 0.021 0.000 2.095 288 F HA -0.232 4.298 4.527 0.005 0.000 0.298 288 F C 2.613 178.447 175.800 0.056 0.000 1.104 288 F CA 1.778 59.865 58.000 0.145 0.000 1.232 288 F CB -0.002 39.087 39.000 0.148 0.000 0.987 288 F HN -0.074 nan 8.300 nan 0.000 0.475 289 R N 1.485 122.167 120.500 0.303 0.000 2.081 289 R HA -0.183 4.160 4.340 0.005 0.000 0.235 289 R C 2.107 178.412 176.300 0.008 0.000 1.131 289 R CA 2.268 58.476 56.100 0.179 0.000 0.960 289 R CB -0.724 29.634 30.300 0.098 0.000 0.856 289 R HN 0.481 nan 8.270 nan 0.000 0.436 290 K N -1.305 119.062 120.400 -0.056 0.000 2.296 290 K HA 0.046 4.369 4.320 0.005 0.000 0.200 290 K C 1.130 177.582 176.600 -0.247 0.000 1.048 290 K CA 1.599 57.816 56.287 -0.117 0.000 0.966 290 K CB -0.013 32.435 32.500 -0.087 0.000 0.754 290 K HN 0.181 nan 8.250 nan 0.000 0.466 291 N N -0.564 117.874 118.700 -0.437 0.000 2.387 291 N HA 0.093 4.836 4.740 0.005 0.000 0.176 291 N C 0.333 175.254 175.510 -0.981 0.000 1.022 291 N CA 0.577 53.140 53.050 -0.812 0.000 0.883 291 N CB 0.225 37.965 38.487 -1.244 0.000 1.019 291 N HN 0.079 nan 8.380 nan 0.000 0.435 292 F N -0.035 119.649 119.950 -0.443 0.000 2.682 292 F HA 0.503 5.033 4.527 0.005 0.000 0.308 292 F C 1.036 176.678 175.800 -0.263 0.000 1.093 292 F CA -0.545 57.107 58.000 -0.580 0.000 1.244 292 F CB -0.094 38.219 39.000 -1.145 0.000 1.052 292 F HN -0.151 nan 8.300 nan 0.000 0.573 293 A N 0.576 123.355 122.820 -0.068 0.000 2.774 293 A HA -0.245 4.078 4.320 0.005 0.000 0.290 293 A C 0.758 178.391 177.584 0.082 0.000 1.484 293 A CA 1.642 53.680 52.037 0.001 0.000 0.863 293 A CB -2.103 16.885 19.000 -0.020 0.000 0.989 293 A HN 0.395 nan 8.150 nan 0.000 0.554 294 T N -1.195 113.464 114.554 0.175 0.000 2.841 294 T HA 0.663 5.016 4.350 0.005 0.000 0.296 294 T C 0.073 174.975 174.700 0.337 0.000 1.166 294 T CA 0.480 62.719 62.100 0.231 0.000 1.007 294 T CB 1.468 70.491 68.868 0.259 0.000 1.253 294 T HN 1.574 nan 8.240 nan 0.000 0.511 295 S N 1.959 117.790 115.700 0.218 0.000 2.616 295 S HA 0.392 4.865 4.470 0.005 0.000 0.277 295 S C 1.261 175.851 174.600 -0.017 0.000 1.234 295 S CA -0.747 57.535 58.200 0.136 0.000 1.028 295 S CB 1.084 64.317 63.200 0.055 0.000 0.988 295 S HN 0.652 nan 8.310 nan 0.000 0.522 296 L N 1.466 122.471 121.223 -0.362 0.000 2.079 296 L HA -0.018 4.325 4.340 0.005 0.000 0.210 296 L C 2.004 178.696 176.870 -0.296 0.000 1.081 296 L CA 1.808 56.186 54.840 -0.771 0.000 0.752 296 L CB -1.393 40.235 42.059 -0.717 0.000 0.896 296 L HN 0.914 nan 8.230 nan 0.000 0.433 297 Y N -0.059 120.100 120.300 -0.235 0.000 2.181 297 Y HA -0.254 4.299 4.550 0.005 0.000 0.288 297 Y C 2.769 178.603 175.900 -0.111 0.000 1.146 297 Y CA 2.097 60.106 58.100 -0.152 0.000 1.164 297 Y CB -0.260 38.136 38.460 -0.107 0.000 0.982 297 Y HN 0.446 nan 8.280 nan 0.000 0.515 298 S N -0.765 115.011 115.700 0.127 0.000 2.436 298 S HA -0.189 4.284 4.470 0.005 0.000 0.228 298 S C 1.999 176.597 174.600 -0.003 0.000 1.014 298 S CA 0.968 59.216 58.200 0.079 0.000 0.950 298 S CB -0.581 62.691 63.200 0.121 0.000 0.784 298 S HN 0.577 nan 8.310 nan 0.000 0.504 299 M N 1.489 121.082 119.600 -0.012 0.000 2.175 299 M HA 0.173 4.656 4.480 0.005 0.000 0.264 299 M C 1.834 178.077 176.300 -0.095 0.000 1.063 299 M CA 1.478 56.768 55.300 -0.017 0.000 1.119 299 M CB -0.381 32.249 32.600 0.049 0.000 1.377 299 M HN 0.312 nan 8.290 nan 0.000 0.415 300 I N -0.401 120.064 120.570 -0.175 0.000 2.315 300 I HA -0.275 3.898 4.170 0.005 0.000 0.248 300 I C 2.363 178.350 176.117 -0.216 0.000 1.117 300 I CA 1.199 62.370 61.300 -0.215 0.000 1.404 300 I CB -0.474 37.349 38.000 -0.296 0.000 1.071 300 I HN 0.327 nan 8.210 nan 0.000 0.419 301 K N 1.060 121.311 120.400 -0.248 0.000 2.147 301 K HA -0.132 4.191 4.320 0.005 0.000 0.205 301 K C 1.940 178.472 176.600 -0.112 0.000 1.049 301 K CA 1.496 57.653 56.287 -0.217 0.000 0.936 301 K CB -0.160 32.207 32.500 -0.221 0.000 0.722 301 K HN 0.378 nan 8.250 nan 0.000 0.446 302 G N -0.396 108.356 108.800 -0.079 0.000 2.603 302 G HA2 -0.127 3.836 3.960 0.005 0.000 0.214 302 G HA3 -0.127 3.836 3.960 0.005 0.000 0.214 302 G C 0.811 175.687 174.900 -0.041 0.000 1.140 302 G CA 0.308 45.382 45.100 -0.043 0.000 0.800 302 G HN 0.278 nan 8.290 nan 0.000 0.533 303 D N -0.383 119.984 120.400 -0.055 0.000 2.346 303 D HA 0.125 4.768 4.640 0.005 0.000 0.206 303 D C 1.478 177.774 176.300 -0.006 0.000 1.001 303 D CA 0.728 54.708 54.000 -0.033 0.000 0.871 303 D CB 0.487 41.263 40.800 -0.041 0.000 0.943 303 D HN 0.389 nan 8.370 nan 0.000 0.518 304 T N -2.764 111.773 114.554 -0.028 0.000 2.910 304 T HA 0.717 5.070 4.350 0.005 0.000 0.287 304 T C -0.106 174.606 174.700 0.019 0.000 1.050 304 T CA -0.741 61.378 62.100 0.030 0.000 1.011 304 T CB 1.926 70.745 68.868 -0.082 0.000 1.195 304 T HN -0.052 nan 8.240 nan 0.000 0.540 305 S N -1.017 114.736 115.700 0.089 0.000 2.661 305 S HA 0.862 5.335 4.470 0.005 0.000 0.285 305 S C 0.674 175.300 174.600 0.044 0.000 1.138 305 S CA -0.114 58.107 58.200 0.036 0.000 0.855 305 S CB 0.959 64.173 63.200 0.024 0.000 1.136 305 S HN 2.405 nan 8.310 nan 0.000 0.484 306 G N 1.489 110.280 108.800 -0.016 0.000 2.601 306 G HA2 -0.253 3.711 3.960 0.005 0.000 0.261 306 G HA3 -0.253 3.711 3.960 0.005 0.000 0.261 306 G C 0.114 174.958 174.900 -0.094 0.000 1.289 306 G CA 0.568 45.634 45.100 -0.055 0.000 0.920 306 G HN 0.801 nan 8.290 nan 0.000 0.571 307 D N -1.015 119.259 120.400 -0.210 0.000 2.182 307 D HA -0.099 4.544 4.640 0.005 0.000 0.201 307 D C 1.880 178.062 176.300 -0.197 0.000 0.986 307 D CA 2.013 55.768 54.000 -0.409 0.000 0.847 307 D CB -0.145 40.024 40.800 -1.051 0.000 0.942 307 D HN 0.460 nan 8.370 nan 0.000 0.467 308 Y N 1.982 122.204 120.300 -0.129 0.000 2.200 308 Y HA -0.159 4.394 4.550 0.005 0.000 0.290 308 Y C 2.122 178.039 175.900 0.028 0.000 1.137 308 Y CA 1.442 59.608 58.100 0.110 0.000 1.163 308 Y CB -0.089 38.421 38.460 0.083 0.000 0.988 308 Y HN -0.211 nan 8.280 nan 0.000 0.518 309 K N 0.679 121.013 120.400 -0.110 0.000 2.097 309 K HA -0.164 4.159 4.320 0.005 0.000 0.205 309 K C 1.923 178.402 176.600 -0.202 0.000 1.050 309 K CA 1.479 57.618 56.287 -0.246 0.000 0.938 309 K CB -0.099 32.313 32.500 -0.146 0.000 0.718 309 K HN 0.343 nan 8.250 nan 0.000 0.442 310 K N 0.237 120.562 120.400 -0.126 0.000 2.057 310 K HA -0.082 4.241 4.320 0.005 0.000 0.206 310 K C 2.198 178.762 176.600 -0.059 0.000 1.050 310 K CA 1.245 57.477 56.287 -0.093 0.000 0.935 310 K CB -0.144 32.312 32.500 -0.073 0.000 0.715 310 K HN 0.175 nan 8.250 nan 0.000 0.439 311 A N 1.143 123.958 122.820 -0.008 0.000 1.902 311 A HA -0.146 4.177 4.320 0.005 0.000 0.217 311 A C 2.054 179.612 177.584 -0.044 0.000 1.181 311 A CA 1.185 53.250 52.037 0.047 0.000 0.623 311 A CB -0.456 18.672 19.000 0.214 0.000 0.818 311 A HN 0.125 nan 8.150 nan 0.000 0.443 312 L N -0.262 120.875 121.223 -0.143 0.000 2.056 312 L HA -0.043 4.300 4.340 0.005 0.000 0.207 312 L C 2.376 179.141 176.870 -0.174 0.000 1.078 312 L CA 1.404 56.125 54.840 -0.199 0.000 0.749 312 L CB -0.657 41.177 42.059 -0.374 0.000 0.901 312 L HN 0.392 nan 8.230 nan 0.000 0.433 313 L N -1.724 119.371 121.223 -0.214 0.000 2.141 313 L HA -0.201 4.142 4.340 0.005 0.000 0.209 313 L C 2.336 179.207 176.870 0.002 0.000 1.094 313 L CA 0.807 55.505 54.840 -0.237 0.000 0.763 313 L CB -0.411 41.404 42.059 -0.407 0.000 0.908 313 L HN 0.264 nan 8.230 nan 0.000 0.437 314 L N -0.742 120.481 121.223 0.001 0.000 2.109 314 L HA -0.169 4.174 4.340 0.005 0.000 0.207 314 L C 2.469 179.357 176.870 0.031 0.000 1.086 314 L CA 0.802 55.667 54.840 0.040 0.000 0.760 314 L CB -0.283 41.790 42.059 0.024 0.000 0.910 314 L HN 0.253 nan 8.230 nan 0.000 0.437 315 L N -0.911 120.312 121.223 0.000 0.000 2.046 315 L HA -0.307 4.036 4.340 0.005 0.000 0.208 315 L C 2.847 179.729 176.870 0.019 0.000 1.077 315 L CA 1.293 56.132 54.840 -0.000 0.000 0.747 315 L CB -0.477 41.564 42.059 -0.029 0.000 0.896 315 L HN 0.481 nan 8.230 nan 0.000 0.432 316 C N -0.738 118.572 119.300 0.016 0.000 2.489 316 C HA 0.113 4.576 4.460 0.005 0.000 0.279 316 C C 2.140 177.179 174.990 0.082 0.000 1.266 316 C CA 0.880 59.917 59.018 0.032 0.000 1.707 316 C CB -0.526 27.224 27.740 0.017 0.000 2.059 316 C HN 0.807 nan 8.230 nan 0.000 0.481 317 G N -0.081 108.805 108.800 0.143 0.000 3.597 317 G HA2 -0.094 3.869 3.960 0.005 0.000 0.202 317 G HA3 -0.094 3.869 3.960 0.005 0.000 0.202 317 G C -0.030 174.873 174.900 0.006 0.000 1.702 317 G CA 0.376 45.534 45.100 0.097 0.000 1.354 317 G HN 0.611 nan 8.290 nan 0.000 0.609 318 E N -0.361 119.773 120.200 -0.110 0.000 2.421 318 E HA 0.633 4.986 4.350 0.005 0.000 0.265 318 E C -0.231 176.050 176.600 -0.532 0.000 0.990 318 E CA 0.374 56.532 56.400 -0.403 0.000 0.874 318 E CB 1.665 31.245 29.700 -0.200 0.000 1.646 318 E HN 1.190 nan 8.360 nan 0.000 0.451 319 D N 0.000 120.142 120.400 -0.431 0.000 6.856 319 D HA 0.000 4.643 4.640 0.005 0.000 0.175 319 D CA 0.000 nan 54.000 nan 0.000 0.868 319 D CB 0.000 nan 40.800 nan 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683