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 3p2e_1_B DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDL GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESLP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADLAKK EAHFEFVTTY SDXXXXXXXX DATA SEQUENCE XXXXXXLSKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSLWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.921 176.870 0.085 0.000 1.165 2 L CA 0.000 54.881 54.840 0.069 0.000 0.813 2 L CB 0.000 42.102 42.059 0.072 0.000 0.961 3 I N -0.209 120.418 120.570 0.094 0.000 3.108 3 I HA 0.675 4.842 4.170 -0.004 0.000 0.312 3 I C -1.334 174.868 176.117 0.141 0.000 1.095 3 I CA -1.077 60.297 61.300 0.124 0.000 1.000 3 I CB 2.430 40.498 38.000 0.113 0.000 1.229 3 I HN 0.407 nan 8.210 nan 0.000 0.454 4 L N 3.045 124.383 121.223 0.191 0.000 2.282 4 L HA 0.517 4.855 4.340 -0.004 0.000 0.288 4 L C -0.401 176.572 176.870 0.173 0.000 1.033 4 L CA -0.685 54.273 54.840 0.197 0.000 0.807 4 L CB 1.298 43.520 42.059 0.271 0.000 1.209 4 L HN 0.507 nan 8.230 nan 0.000 0.423 5 K N 3.255 123.723 120.400 0.113 0.000 2.478 5 K HA 0.467 4.784 4.320 -0.004 0.000 0.236 5 K C 0.396 177.026 176.600 0.049 0.000 1.021 5 K CA 0.158 56.497 56.287 0.086 0.000 1.010 5 K CB 1.369 33.905 32.500 0.061 0.000 1.331 5 K HN 0.860 nan 8.250 nan 0.000 0.470 6 G N 2.063 110.904 108.800 0.069 0.000 2.536 6 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.280 6 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.280 6 G C 0.669 175.518 174.900 -0.085 0.000 1.152 6 G CA 0.573 45.677 45.100 0.007 0.000 0.970 6 G HN 0.466 nan 8.290 nan 0.000 0.549 7 T N -1.151 113.234 114.554 -0.283 0.000 3.086 7 T HA 0.445 4.792 4.350 -0.004 0.000 0.250 7 T C 0.728 175.158 174.700 -0.449 0.000 1.074 7 T CA 1.405 63.051 62.100 -0.757 0.000 0.988 7 T CB 0.237 68.500 68.868 -1.009 0.000 0.988 7 T HN 0.683 nan 8.240 nan 0.000 0.530 8 K N 1.615 121.914 120.400 -0.167 0.000 2.159 8 K HA 0.410 4.727 4.320 -0.004 0.000 0.266 8 K C -0.949 175.665 176.600 0.024 0.000 0.975 8 K CA -0.446 55.805 56.287 -0.060 0.000 0.865 8 K CB 1.162 33.639 32.500 -0.040 0.000 1.087 8 K HN -0.016 nan 8.250 nan 0.000 0.446 9 T N 3.218 117.803 114.554 0.053 0.000 2.817 9 T HA 0.355 4.702 4.350 -0.004 0.000 0.293 9 T C -0.512 174.225 174.700 0.061 0.000 0.964 9 T CA -0.643 61.505 62.100 0.080 0.000 1.085 9 T CB 0.862 69.785 68.868 0.092 0.000 0.921 9 T HN 0.480 nan 8.240 nan 0.000 0.502 10 V N 0.343 120.297 119.914 0.067 0.000 3.130 10 V HA 0.721 4.838 4.120 -0.004 0.000 0.310 10 V C -1.011 175.118 176.094 0.058 0.000 1.158 10 V CA -1.403 60.930 62.300 0.056 0.000 1.029 10 V CB 2.263 34.116 31.823 0.050 0.000 1.057 10 V HN 0.685 nan 8.190 nan 0.000 0.436 11 D N 1.188 121.618 120.400 0.051 0.000 2.225 11 D HA 0.570 5.208 4.640 -0.004 0.000 0.248 11 D C -0.931 175.395 176.300 0.043 0.000 1.096 11 D CA -0.102 53.927 54.000 0.049 0.000 0.863 11 D CB 1.652 42.481 40.800 0.048 0.000 1.156 11 D HN 0.789 nan 8.370 nan 0.000 0.450 12 L N 3.612 124.857 121.223 0.037 0.000 2.349 12 L HA 0.461 4.798 4.340 -0.004 0.000 0.278 12 L C -0.275 176.598 176.870 0.005 0.000 0.996 12 L CA -0.391 54.465 54.840 0.026 0.000 0.825 12 L CB 1.328 43.407 42.059 0.034 0.000 1.243 12 L HN 0.547 nan 8.230 nan 0.000 0.412 13 S N 2.979 118.683 115.700 0.007 0.000 2.645 13 S HA 0.325 4.792 4.470 -0.004 0.000 0.266 13 S C 1.033 175.612 174.600 -0.034 0.000 1.258 13 S CA -0.282 57.919 58.200 0.002 0.000 0.990 13 S CB 1.340 64.556 63.200 0.027 0.000 0.967 13 S HN 0.648 nan 8.310 nan 0.000 0.556 14 K N 0.826 121.198 120.400 -0.047 0.000 2.032 14 K HA -0.133 4.184 4.320 -0.004 0.000 0.209 14 K C 1.357 177.938 176.600 -0.031 0.000 1.048 14 K CA 2.125 58.369 56.287 -0.073 0.000 0.927 14 K CB -0.839 31.640 32.500 -0.036 0.000 0.712 14 K HN 0.694 nan 8.250 nan 0.000 0.441 15 D N 0.543 120.941 120.400 -0.002 0.000 2.144 15 D HA -0.145 4.492 4.640 -0.004 0.000 0.199 15 D C 1.727 178.017 176.300 -0.018 0.000 0.984 15 D CA 1.165 55.163 54.000 -0.004 0.000 0.834 15 D CB -0.016 40.789 40.800 0.010 0.000 0.955 15 D HN 0.469 nan 8.370 nan 0.000 0.465 16 E N 0.154 120.345 120.200 -0.015 0.000 2.072 16 E HA -0.145 4.202 4.350 -0.004 0.000 0.191 16 E C 2.129 178.703 176.600 -0.044 0.000 0.985 16 E CA 0.253 56.642 56.400 -0.019 0.000 0.801 16 E CB -0.047 29.651 29.700 -0.003 0.000 0.750 16 E HN 0.102 nan 8.360 nan 0.000 0.452 17 L N 1.028 122.220 121.223 -0.051 0.000 2.046 17 L HA -0.146 4.191 4.340 -0.004 0.000 0.208 17 L C 2.216 179.014 176.870 -0.120 0.000 1.077 17 L CA 1.895 56.686 54.840 -0.081 0.000 0.747 17 L CB -0.710 41.313 42.059 -0.060 0.000 0.896 17 L HN 0.007 nan 8.230 nan 0.000 0.432 18 T N -0.462 114.044 114.554 -0.079 0.000 2.759 18 T HA -0.199 4.148 4.350 -0.004 0.000 0.269 18 T C 1.779 176.430 174.700 -0.082 0.000 1.042 18 T CA 1.480 63.538 62.100 -0.071 0.000 1.140 18 T CB -0.258 68.586 68.868 -0.039 0.000 0.864 18 T HN 0.424 nan 8.240 nan 0.000 0.455 19 E N 0.912 121.068 120.200 -0.074 0.000 2.051 19 E HA -0.117 4.230 4.350 -0.004 0.000 0.192 19 E C 2.241 178.783 176.600 -0.096 0.000 0.991 19 E CA 0.898 57.257 56.400 -0.068 0.000 0.799 19 E CB -0.155 29.517 29.700 -0.047 0.000 0.748 19 E HN 0.318 nan 8.360 nan 0.000 0.449 20 I N 1.476 121.962 120.570 -0.140 0.000 2.179 20 I HA -0.263 3.905 4.170 -0.004 0.000 0.242 20 I C 2.609 178.582 176.117 -0.239 0.000 1.088 20 I CA 1.011 62.194 61.300 -0.195 0.000 1.357 20 I CB -1.042 36.769 38.000 -0.315 0.000 1.051 20 I HN 0.154 nan 8.210 nan 0.000 0.409 21 I N 0.825 121.182 120.570 -0.355 0.000 2.756 21 I HA -0.160 4.007 4.170 -0.004 0.000 0.262 21 I C 2.509 178.628 176.117 0.004 0.000 1.225 21 I CA 0.971 62.144 61.300 -0.212 0.000 1.472 21 I CB -0.748 37.128 38.000 -0.206 0.000 1.094 21 I HN 0.224 nan 8.210 nan 0.000 0.454 22 G N 0.364 109.129 108.800 -0.059 0.000 2.479 22 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.220 22 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.220 22 G C 1.370 176.204 174.900 -0.110 0.000 1.115 22 G CA 0.420 45.483 45.100 -0.062 0.000 0.757 22 G HN 0.334 nan 8.290 nan 0.000 0.560 23 Q N -0.499 119.170 119.800 -0.218 0.000 2.280 23 Q HA 0.355 4.693 4.340 -0.004 0.000 0.202 23 Q C -0.769 174.750 176.000 -0.802 0.000 0.903 23 Q CA 0.003 55.514 55.803 -0.485 0.000 0.948 23 Q CB 0.055 28.430 28.738 -0.606 0.000 1.058 23 Q HN 0.476 nan 8.270 nan 0.000 0.493 24 F N -1.371 118.560 119.950 -0.032 0.000 2.576 24 F HA 0.331 4.855 4.527 -0.004 0.000 0.313 24 F C 0.763 176.560 175.800 -0.005 0.000 1.078 24 F CA -1.133 56.869 58.000 0.003 0.000 0.921 24 F CB 1.768 40.796 39.000 0.047 0.000 1.232 24 F HN -0.202 nan 8.300 nan 0.000 0.459 25 D N 0.577 121.083 120.400 0.177 0.000 2.305 25 D HA 0.096 4.733 4.640 -0.004 0.000 0.206 25 D C 0.394 176.750 176.300 0.094 0.000 0.974 25 D CA 0.950 55.008 54.000 0.097 0.000 0.871 25 D CB 0.389 41.227 40.800 0.064 0.000 0.947 25 D HN 0.426 nan 8.370 nan 0.000 0.516 26 R N -0.495 120.073 120.500 0.112 0.000 2.808 26 R HA 0.647 4.985 4.340 -0.004 0.000 0.272 26 R C -1.182 175.137 176.300 0.032 0.000 0.995 26 R CA -0.804 55.331 56.100 0.059 0.000 0.917 26 R CB 2.907 33.225 30.300 0.029 0.000 1.217 26 R HN -0.272 nan 8.270 nan 0.000 0.471 27 V N 1.367 121.292 119.914 0.018 0.000 2.531 27 V HA 0.276 4.393 4.120 -0.004 0.000 0.301 27 V C -1.142 174.937 176.094 -0.025 0.000 1.034 27 V CA -0.791 61.509 62.300 -0.000 0.000 0.865 27 V CB 1.588 33.451 31.823 0.067 0.000 0.995 27 V HN 0.715 nan 8.190 nan 0.000 0.424 28 H N 4.503 123.428 119.070 -0.241 0.000 2.529 28 H HA 0.712 5.265 4.556 -0.005 0.000 0.348 28 H C -1.066 174.241 175.328 -0.035 0.000 1.079 28 H CA -0.483 55.481 56.048 -0.140 0.000 1.198 28 H CB 1.415 31.034 29.762 -0.237 0.000 1.521 28 H HN 0.592 nan 8.280 nan 0.000 0.514 29 I N 4.047 124.310 120.570 -0.512 0.000 2.404 29 I HA 0.171 4.339 4.170 -0.004 0.000 0.293 29 I C -0.699 175.241 176.117 -0.296 0.000 0.992 29 I CA -0.633 60.515 61.300 -0.253 0.000 1.149 29 I CB 1.611 39.555 38.000 -0.094 0.000 1.315 29 I HN 0.653 nan 8.210 nan 0.000 0.446 30 D N 6.545 126.943 120.400 -0.004 0.000 2.453 30 D HA 0.338 4.975 4.640 -0.004 0.000 0.238 30 D C -1.119 175.254 176.300 0.122 0.000 1.088 30 D CA -0.468 53.609 54.000 0.129 0.000 0.854 30 D CB 1.241 42.208 40.800 0.280 0.000 1.076 30 D HN 0.185 nan 8.370 nan 0.000 0.533 31 L N 3.769 125.054 121.223 0.104 0.000 2.305 31 L HA 0.596 4.933 4.340 -0.004 0.000 0.281 31 L C 1.074 177.999 176.870 0.092 0.000 1.085 31 L CA 0.650 55.545 54.840 0.093 0.000 0.813 31 L CB 0.865 42.972 42.059 0.080 0.000 1.157 31 L HN 0.676 nan 8.230 nan 0.000 0.436 32 G N 2.633 111.483 108.800 0.084 0.000 2.256 32 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.272 32 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.272 32 G C 0.763 175.714 174.900 0.085 0.000 1.076 32 G CA 0.564 45.706 45.100 0.070 0.000 0.882 32 G HN 0.880 nan 8.290 nan 0.000 0.497 33 T N -0.813 113.801 114.554 0.100 0.000 2.929 33 T HA 0.307 4.655 4.350 -0.004 0.000 0.271 33 T C 2.415 177.162 174.700 0.078 0.000 1.085 33 T CA 2.703 64.880 62.100 0.128 0.000 1.125 33 T CB -0.506 68.476 68.868 0.189 0.000 0.874 33 T HN 2.422 nan 8.240 nan 0.000 0.494 34 G N 1.432 110.237 108.800 0.009 0.000 2.514 34 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.265 34 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.265 34 G C 0.327 175.165 174.900 -0.104 0.000 1.150 34 G CA 0.517 45.588 45.100 -0.049 0.000 0.959 34 G HN 0.585 nan 8.290 nan 0.000 0.556 35 D N 1.460 121.809 120.400 -0.084 0.000 2.363 35 D HA 0.374 5.011 4.640 -0.004 0.000 0.226 35 D C 1.918 178.128 176.300 -0.149 0.000 1.020 35 D CA 1.462 55.386 54.000 -0.127 0.000 0.892 35 D CB -0.470 40.282 40.800 -0.080 0.000 0.900 35 D HN 2.237 nan 8.370 nan 0.000 0.531 36 G N 0.671 109.417 108.800 -0.091 0.000 2.184 36 G HA2 -0.435 3.523 3.960 -0.004 0.000 0.264 36 G HA3 -0.435 3.523 3.960 -0.004 0.000 0.264 36 G C 1.319 176.343 174.900 0.206 0.000 0.975 36 G CA 0.381 45.500 45.100 0.031 0.000 0.642 36 G HN 0.443 nan 8.290 nan 0.000 0.536 37 R N -0.025 120.543 120.500 0.114 0.000 2.115 37 R HA -0.004 4.333 4.340 -0.004 0.000 0.230 37 R C 2.290 178.699 176.300 0.181 0.000 1.111 37 R CA 1.282 57.457 56.100 0.125 0.000 0.976 37 R CB -0.286 30.044 30.300 0.051 0.000 0.870 37 R HN 0.411 nan 8.270 nan 0.000 0.445 38 N N 1.065 119.881 118.700 0.193 0.000 2.106 38 N HA -0.133 4.604 4.740 -0.004 0.000 0.188 38 N C 1.777 177.378 175.510 0.152 0.000 1.029 38 N CA 1.040 54.225 53.050 0.225 0.000 0.848 38 N CB -0.093 38.580 38.487 0.310 0.000 1.007 38 N HN 0.194 nan 8.380 nan 0.000 0.423 39 I N -0.003 120.668 120.570 0.167 0.000 2.546 39 I HA -0.241 3.927 4.170 -0.004 0.000 0.255 39 I C 2.001 178.068 176.117 -0.084 0.000 1.163 39 I CA 0.648 61.971 61.300 0.038 0.000 1.457 39 I CB -0.000 38.102 38.000 0.171 0.000 1.092 39 I HN 0.065 nan 8.210 nan 0.000 0.434 40 Y N 1.620 121.913 120.300 -0.013 0.000 2.181 40 Y HA -0.314 4.234 4.550 -0.003 0.000 0.288 40 Y C 2.511 178.342 175.900 -0.114 0.000 1.146 40 Y CA 2.010 60.086 58.100 -0.039 0.000 1.164 40 Y CB -0.109 38.380 38.460 0.049 0.000 0.982 40 Y HN 0.013 nan 8.280 nan 0.000 0.515 41 K N 0.096 120.531 120.400 0.058 0.000 2.057 41 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 41 K C 1.968 178.439 176.600 -0.216 0.000 1.050 41 K CA 1.550 57.813 56.287 -0.039 0.000 0.935 41 K CB -0.290 32.208 32.500 -0.004 0.000 0.715 41 K HN 0.402 nan 8.250 nan 0.000 0.439 42 L N 0.446 121.475 121.223 -0.324 0.000 2.046 42 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 42 L C 2.644 179.076 176.870 -0.731 0.000 1.077 42 L CA 1.309 55.837 54.840 -0.520 0.000 0.747 42 L CB -0.595 41.035 42.059 -0.714 0.000 0.896 42 L HN 0.294 nan 8.230 nan 0.000 0.432 43 A N -0.004 122.276 122.820 -0.900 0.000 1.898 43 A HA -0.206 4.111 4.320 -0.004 0.000 0.216 43 A C 2.268 179.668 177.584 -0.307 0.000 1.181 43 A CA 1.443 53.117 52.037 -0.604 0.000 0.620 43 A CB -0.647 18.050 19.000 -0.505 0.000 0.819 43 A HN 0.407 nan 8.150 nan 0.000 0.442 44 I N -0.426 119.918 120.570 -0.377 0.000 2.614 44 I HA -0.212 3.955 4.170 -0.004 0.000 0.258 44 I C 1.302 177.340 176.117 -0.130 0.000 1.189 44 I CA 1.413 62.556 61.300 -0.261 0.000 1.462 44 I CB -0.175 37.656 38.000 -0.282 0.000 1.092 44 I HN 0.394 nan 8.210 nan 0.000 0.442 45 N N -0.070 118.552 118.700 -0.130 0.000 2.280 45 N HA -0.020 4.718 4.740 -0.004 0.000 0.192 45 N C -0.572 174.928 175.510 -0.015 0.000 1.109 45 N CA 0.070 53.079 53.050 -0.068 0.000 0.855 45 N CB 0.416 38.854 38.487 -0.082 0.000 0.974 45 N HN 0.153 nan 8.380 nan 0.000 0.482 46 D N 0.010 120.423 120.400 0.023 0.000 2.319 46 D HA 0.096 4.733 4.640 -0.004 0.000 0.237 46 D C -0.237 176.170 176.300 0.177 0.000 1.353 46 D CA -0.297 53.770 54.000 0.111 0.000 0.992 46 D CB 0.560 41.464 40.800 0.172 0.000 1.368 46 D HN -0.191 nan 8.370 nan 0.000 0.564 47 Q N 1.616 121.507 119.800 0.152 0.000 2.373 47 Q HA 0.115 4.452 4.340 -0.004 0.000 0.206 47 Q C 0.535 176.740 176.000 0.342 0.000 0.942 47 Q CA 0.216 56.157 55.803 0.231 0.000 0.953 47 Q CB -0.020 28.813 28.738 0.159 0.000 1.022 47 Q HN 0.583 nan 8.270 nan 0.000 0.502 48 N N -0.153 118.713 118.700 0.277 0.000 2.187 48 N HA 0.039 4.776 4.740 -0.004 0.000 0.212 48 N C -0.700 175.004 175.510 0.322 0.000 1.152 48 N CA 0.080 53.306 53.050 0.294 0.000 0.872 48 N CB 0.738 39.310 38.487 0.142 0.000 1.025 48 N HN -0.102 nan 8.380 nan 0.000 0.514 49 T N 0.300 114.984 114.554 0.217 0.000 2.861 49 T HA 0.275 4.623 4.350 -0.004 0.000 0.287 49 T C -1.329 173.115 174.700 -0.426 0.000 1.003 49 T CA -0.411 61.629 62.100 -0.100 0.000 0.977 49 T CB 1.477 70.152 68.868 -0.320 0.000 0.996 49 T HN 0.023 nan 8.240 nan 0.000 0.448 50 F N 3.816 123.347 119.950 -0.698 0.000 2.405 50 F HA 0.544 5.068 4.527 -0.004 0.000 0.355 50 F C -1.143 174.300 175.800 -0.595 0.000 1.121 50 F CA -1.331 56.158 58.000 -0.853 0.000 1.112 50 F CB 0.349 38.926 39.000 -0.704 0.000 1.126 50 F HN 0.502 nan 8.300 nan 0.000 0.481 51 Y N 6.613 126.410 120.300 -0.838 0.000 2.328 51 Y HA 0.516 5.063 4.550 -0.004 0.000 0.337 51 Y C -0.082 175.410 175.900 -0.680 0.000 1.008 51 Y CA -0.629 57.161 58.100 -0.517 0.000 1.129 51 Y CB 1.088 39.350 38.460 -0.330 0.000 1.185 51 Y HN 0.334 nan 8.280 nan 0.000 0.476 52 I N 3.353 123.792 120.570 -0.218 0.000 2.382 52 I HA 0.428 4.596 4.170 -0.004 0.000 0.285 52 I C 0.294 176.423 176.117 0.019 0.000 1.007 52 I CA -0.603 60.604 61.300 -0.155 0.000 1.142 52 I CB 1.526 39.492 38.000 -0.055 0.000 1.289 52 I HN 0.770 nan 8.210 nan 0.000 0.453 53 G N 7.479 116.331 108.800 0.086 0.000 2.370 53 G HA2 0.728 4.685 3.960 -0.004 0.000 0.317 53 G HA3 0.728 4.685 3.960 -0.004 0.000 0.317 53 G C -0.654 174.408 174.900 0.269 0.000 1.162 53 G CA -0.384 44.877 45.100 0.268 0.000 0.922 53 G HN 0.489 nan 8.290 nan 0.000 0.454 54 I N 2.128 122.803 120.570 0.176 0.000 2.404 54 I HA 0.463 4.630 4.170 -0.004 0.000 0.293 54 I C -0.829 175.349 176.117 0.101 0.000 0.992 54 I CA -0.614 60.765 61.300 0.132 0.000 1.149 54 I CB 2.200 40.257 38.000 0.096 0.000 1.315 54 I HN 0.297 nan 8.210 nan 0.000 0.446 55 D N 7.296 127.741 120.400 0.076 0.000 2.769 55 D HA 0.203 4.840 4.640 -0.004 0.000 0.219 55 D C -2.389 173.923 176.300 0.021 0.000 1.245 55 D CA -1.122 52.898 54.000 0.033 0.000 0.801 55 D CB 3.535 44.331 40.800 -0.007 0.000 1.598 55 D HN 0.150 nan 8.370 nan 0.000 0.485 56 P HA 0.036 nan 4.420 nan 0.000 0.236 56 P C 0.498 177.786 177.300 -0.020 0.000 1.177 56 P CA 0.199 63.304 63.100 0.009 0.000 0.773 56 P CB 0.647 32.357 31.700 0.017 0.000 0.878 57 V N 3.192 123.074 119.914 -0.053 0.000 2.284 57 V HA 0.084 4.201 4.120 -0.004 0.000 0.260 57 V C 1.943 177.942 176.094 -0.158 0.000 1.084 57 V CA -0.282 61.956 62.300 -0.103 0.000 0.894 57 V CB 0.387 32.138 31.823 -0.120 0.000 1.119 57 V HN 0.138 nan 8.190 nan 0.000 0.484 58 K N 2.558 122.869 120.400 -0.149 0.000 2.148 58 K HA -0.140 4.178 4.320 -0.004 0.000 0.204 58 K C 1.311 177.550 176.600 -0.602 0.000 1.050 58 K CA 1.363 57.540 56.287 -0.184 0.000 0.942 58 K CB 0.163 32.672 32.500 0.015 0.000 0.724 58 K HN 0.485 nan 8.250 nan 0.000 0.446 59 E N 1.360 121.114 120.200 -0.743 0.000 2.118 59 E HA -0.137 4.210 4.350 -0.004 0.000 0.195 59 E C 1.411 177.496 176.600 -0.858 0.000 0.992 59 E CA 1.280 56.955 56.400 -1.208 0.000 0.804 59 E CB -0.157 29.194 29.700 -0.583 0.000 0.741 59 E HN 0.383 nan 8.360 nan 0.000 0.458 60 N N -0.321 118.091 118.700 -0.480 0.000 2.515 60 N HA 0.004 4.741 4.740 -0.004 0.000 0.185 60 N C 0.916 176.257 175.510 -0.281 0.000 1.109 60 N CA 0.484 53.346 53.050 -0.313 0.000 0.903 60 N CB 0.246 38.595 38.487 -0.231 0.000 0.969 60 N HN 0.202 nan 8.380 nan 0.000 0.450 61 L N -0.800 120.223 121.223 -0.334 0.000 2.616 61 L HA 0.180 4.517 4.340 -0.004 0.000 0.229 61 L C 1.115 177.955 176.870 -0.050 0.000 1.110 61 L CA -0.146 54.512 54.840 -0.303 0.000 0.884 61 L CB -0.028 41.771 42.059 -0.434 0.000 1.115 61 L HN -0.085 nan 8.230 nan 0.000 0.481 62 F N 0.920 120.802 119.950 -0.113 0.000 2.120 62 F HA -0.293 4.231 4.527 -0.004 0.000 0.300 62 F C 2.304 178.078 175.800 -0.042 0.000 1.095 62 F CA 1.522 59.489 58.000 -0.055 0.000 1.249 62 F CB -0.902 38.076 39.000 -0.036 0.000 0.995 62 F HN 0.227 nan 8.300 nan 0.000 0.480 63 D N 0.281 120.764 120.400 0.139 0.000 2.087 63 D HA -0.183 4.454 4.640 -0.004 0.000 0.192 63 D C 2.216 178.538 176.300 0.036 0.000 0.993 63 D CA 1.409 55.443 54.000 0.056 0.000 0.828 63 D CB -0.076 40.726 40.800 0.004 0.000 0.968 63 D HN 0.005 nan 8.370 nan 0.000 0.448 64 I N 0.320 120.895 120.570 0.008 0.000 2.394 64 I HA -0.141 4.027 4.170 -0.004 0.000 0.251 64 I C 2.403 178.661 176.117 0.235 0.000 1.136 64 I CA 0.801 62.137 61.300 0.061 0.000 1.425 64 I CB -1.328 36.706 38.000 0.056 0.000 1.079 64 I HN 0.108 nan 8.210 nan 0.000 0.425 65 S N 0.762 116.592 115.700 0.217 0.000 2.383 65 S HA -0.165 4.302 4.470 -0.004 0.000 0.227 65 S C 1.977 176.706 174.600 0.216 0.000 1.026 65 S CA 1.261 59.668 58.200 0.344 0.000 0.981 65 S CB 0.000 63.376 63.200 0.292 0.000 0.818 65 S HN 0.398 nan 8.310 nan 0.000 0.472 66 K N 0.602 121.083 120.400 0.134 0.000 2.155 66 K HA 0.000 4.317 4.320 -0.004 0.000 0.203 66 K C 2.283 178.936 176.600 0.088 0.000 1.052 66 K CA 0.930 57.265 56.287 0.080 0.000 0.948 66 K CB -0.088 32.437 32.500 0.040 0.000 0.728 66 K HN 0.320 nan 8.250 nan 0.000 0.448 67 K N 1.740 122.199 120.400 0.099 0.000 2.031 67 K HA -0.101 4.217 4.320 -0.004 0.000 0.205 67 K C 2.093 178.793 176.600 0.167 0.000 1.049 67 K CA 1.205 57.548 56.287 0.093 0.000 0.939 67 K CB -0.081 32.425 32.500 0.011 0.000 0.717 67 K HN 0.200 nan 8.250 nan 0.000 0.438 68 I N -1.310 119.400 120.570 0.233 0.000 2.756 68 I HA -0.098 4.070 4.170 -0.004 0.000 0.262 68 I C 1.929 178.132 176.117 0.143 0.000 1.225 68 I CA 1.055 62.490 61.300 0.226 0.000 1.472 68 I CB -0.179 37.944 38.000 0.205 0.000 1.094 68 I HN 0.088 nan 8.210 nan 0.000 0.454 69 I N 0.779 121.425 120.570 0.126 0.000 3.684 69 I HA 0.069 4.236 4.170 -0.004 0.000 0.304 69 I C 1.097 177.260 176.117 0.078 0.000 1.278 69 I CA 0.059 61.415 61.300 0.094 0.000 1.272 69 I CB -0.078 37.972 38.000 0.084 0.000 1.029 69 I HN 0.175 nan 8.210 nan 0.000 0.458 70 K N 1.640 122.090 120.400 0.083 0.000 2.118 70 K HA 0.145 4.462 4.320 -0.004 0.000 0.240 70 K C 0.164 176.804 176.600 0.067 0.000 1.035 70 K CA -0.552 55.775 56.287 0.067 0.000 0.899 70 K CB 0.525 33.064 32.500 0.066 0.000 1.085 70 K HN 0.067 nan 8.250 nan 0.000 0.498 71 K N 0.359 120.792 120.400 0.055 0.000 2.319 71 K HA 0.068 4.385 4.320 -0.004 0.000 0.265 71 K C -2.295 174.340 176.600 0.058 0.000 1.000 71 K CA -1.235 55.083 56.287 0.051 0.000 0.943 71 K CB 0.376 32.900 32.500 0.040 0.000 0.950 71 K HN 0.096 nan 8.250 nan 0.000 0.485 72 P HA -0.289 nan 4.420 nan 0.000 0.216 72 P C 1.265 178.597 177.300 0.054 0.000 1.157 72 P CA 2.044 65.178 63.100 0.055 0.000 0.880 72 P CB -0.014 31.713 31.700 0.045 0.000 0.791 73 S N -1.892 113.835 115.700 0.044 0.000 2.500 73 S HA -0.069 4.399 4.470 -0.004 0.000 0.239 73 S C 1.472 176.099 174.600 0.045 0.000 0.989 73 S CA 0.979 59.203 58.200 0.040 0.000 0.951 73 S CB -0.675 62.543 63.200 0.031 0.000 0.759 73 S HN 0.050 nan 8.310 nan 0.000 0.523 74 K N 0.437 120.869 120.400 0.053 0.000 2.373 74 K HA 0.334 4.651 4.320 -0.004 0.000 0.202 74 K C 1.157 177.803 176.600 0.076 0.000 1.025 74 K CA 0.512 56.831 56.287 0.054 0.000 1.115 74 K CB 0.469 32.996 32.500 0.045 0.000 0.858 74 K HN 0.537 nan 8.250 nan 0.000 0.525 75 G N 0.598 109.461 108.800 0.105 0.000 2.184 75 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.206 75 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.206 75 G C 0.511 175.545 174.900 0.225 0.000 0.995 75 G CA -0.252 44.956 45.100 0.180 0.000 0.651 75 G HN 0.447 nan 8.290 nan 0.000 0.511 76 G N -0.187 108.700 108.800 0.144 0.000 2.491 76 G HA2 0.558 4.516 3.960 -0.004 0.000 0.242 76 G HA3 0.558 4.516 3.960 -0.004 0.000 0.242 76 G C -0.053 174.907 174.900 0.100 0.000 1.266 76 G CA -0.028 45.152 45.100 0.133 0.000 0.844 76 G HN 0.725 nan 8.290 nan 0.000 0.571 77 L N 0.529 121.801 121.223 0.081 0.000 2.370 77 L HA 0.362 4.699 4.340 -0.004 0.000 0.266 77 L C 0.678 177.583 176.870 0.059 0.000 1.002 77 L CA -0.786 54.064 54.840 0.017 0.000 0.818 77 L CB 2.511 44.505 42.059 -0.109 0.000 1.325 77 L HN 0.556 nan 8.230 nan 0.000 0.418 78 S N -0.146 115.617 115.700 0.106 0.000 2.539 78 S HA 0.041 4.509 4.470 -0.004 0.000 0.221 78 S C 0.652 175.429 174.600 0.294 0.000 0.987 78 S CA -0.239 58.078 58.200 0.196 0.000 0.929 78 S CB -0.096 63.239 63.200 0.225 0.000 0.832 78 S HN 0.764 nan 8.310 nan 0.000 0.492 79 N N 1.114 119.890 118.700 0.127 0.000 2.467 79 N HA 0.191 4.928 4.740 -0.004 0.000 0.278 79 N C -0.705 174.546 175.510 -0.431 0.000 1.306 79 N CA -0.083 52.901 53.050 -0.109 0.000 0.905 79 N CB 0.399 38.776 38.487 -0.183 0.000 1.236 79 N HN 0.024 nan 8.380 nan 0.000 0.509 80 V N -0.147 119.529 119.914 -0.398 0.000 2.808 80 V HA 0.548 4.665 4.120 -0.004 0.000 0.308 80 V C -1.024 174.735 176.094 -0.558 0.000 1.099 80 V CA -0.972 60.968 62.300 -0.600 0.000 0.920 80 V CB 2.208 33.743 31.823 -0.480 0.000 1.014 80 V HN 0.012 nan 8.190 nan 0.000 0.425 81 V N 4.881 124.395 119.914 -0.667 0.000 2.808 81 V HA 0.703 4.820 4.120 -0.004 0.000 0.308 81 V C -1.860 173.998 176.094 -0.395 0.000 1.099 81 V CA -0.407 61.680 62.300 -0.356 0.000 0.920 81 V CB 2.106 33.924 31.823 -0.008 0.000 1.014 81 V HN 0.655 nan 8.190 nan 0.000 0.425 82 F N 5.223 125.199 119.950 0.043 0.000 2.411 82 F HA 0.632 5.157 4.527 -0.003 0.000 0.352 82 F C 0.195 176.030 175.800 0.059 0.000 1.123 82 F CA -0.752 57.279 58.000 0.051 0.000 1.044 82 F CB 1.893 40.935 39.000 0.070 0.000 1.135 82 F HN 0.223 nan 8.300 nan 0.000 0.461 83 V N 5.330 125.387 119.914 0.239 0.000 2.427 83 V HA 0.357 4.475 4.120 -0.004 0.000 0.286 83 V C 0.222 176.397 176.094 0.134 0.000 1.034 83 V CA -0.728 61.663 62.300 0.151 0.000 0.893 83 V CB 1.700 33.586 31.823 0.104 0.000 0.982 83 V HN 0.492 nan 8.190 nan 0.000 0.452 84 I N 5.115 125.751 120.570 0.110 0.000 2.287 84 I HA 0.688 4.855 4.170 -0.004 0.000 0.290 84 I C 0.357 176.515 176.117 0.069 0.000 1.069 84 I CA 0.242 61.592 61.300 0.084 0.000 1.237 84 I CB 0.601 38.651 38.000 0.083 0.000 1.418 84 I HN 0.765 nan 8.210 nan 0.000 0.481 85 A N 4.891 127.749 122.820 0.063 0.000 2.586 85 A HA 0.917 5.234 4.320 -0.004 0.000 0.290 85 A C -1.533 176.086 177.584 0.057 0.000 1.086 85 A CA -0.531 51.541 52.037 0.059 0.000 0.665 85 A CB 1.323 20.359 19.000 0.060 0.000 1.279 85 A HN 0.644 nan 8.150 nan 0.000 0.423 86 A N -0.510 122.345 122.820 0.058 0.000 2.350 86 A HA 0.801 5.118 4.320 -0.004 0.000 0.318 86 A C 1.065 178.692 177.584 0.071 0.000 1.132 86 A CA 0.178 52.255 52.037 0.067 0.000 0.811 86 A CB 0.918 19.959 19.000 0.069 0.000 1.313 86 A HN 2.381 nan 8.150 nan 0.000 0.454 87 A N 0.006 122.883 122.820 0.095 0.000 2.024 87 A HA -0.086 4.232 4.320 -0.004 0.000 0.220 87 A C 1.432 179.026 177.584 0.017 0.000 1.164 87 A CA 2.201 54.282 52.037 0.074 0.000 0.643 87 A CB -0.521 18.557 19.000 0.130 0.000 0.806 87 A HN 0.851 nan 8.150 nan 0.000 0.451 88 E N 0.232 120.453 120.200 0.035 0.000 2.347 88 E HA -0.011 4.337 4.350 -0.004 0.000 0.196 88 E C 0.435 177.036 176.600 0.002 0.000 1.008 88 E CA 0.934 57.326 56.400 -0.014 0.000 0.852 88 E CB 0.041 29.758 29.700 0.028 0.000 0.783 88 E HN 0.622 nan 8.360 nan 0.000 0.505 89 S N -0.087 115.629 115.700 0.027 0.000 2.440 89 S HA 0.338 4.806 4.470 -0.004 0.000 0.142 89 S C -0.363 174.267 174.600 0.049 0.000 1.578 89 S CA -0.740 57.481 58.200 0.036 0.000 1.260 89 S CB -0.389 62.835 63.200 0.040 0.000 1.407 89 S HN -0.022 nan 8.310 nan 0.000 0.392 90 L N 1.715 122.966 121.223 0.047 0.000 2.439 90 L HA 0.444 4.781 4.340 -0.004 0.000 0.269 90 L C -2.183 174.728 176.870 0.068 0.000 1.179 90 L CA -1.991 52.880 54.840 0.053 0.000 0.828 90 L CB 0.072 42.159 42.059 0.046 0.000 1.106 90 L HN 0.250 nan 8.230 nan 0.000 0.467 91 P HA -0.014 nan 4.420 nan 0.000 0.271 91 P C 0.278 177.590 177.300 0.021 0.000 1.220 91 P CA -0.247 62.875 63.100 0.036 0.000 0.768 91 P CB 0.324 32.005 31.700 -0.033 0.000 0.848 92 F N 1.820 121.784 119.950 0.023 0.000 2.333 92 F HA -0.105 4.420 4.527 -0.004 0.000 0.300 92 F C 1.273 177.086 175.800 0.021 0.000 1.083 92 F CA 1.058 59.069 58.000 0.018 0.000 1.395 92 F CB -0.947 38.061 39.000 0.013 0.000 1.056 92 F HN 0.191 nan 8.300 nan 0.000 0.529 93 E N 1.223 120.887 120.200 -0.894 0.000 2.338 93 E HA -0.033 4.315 4.350 -0.004 0.000 0.197 93 E C 1.787 178.246 176.600 -0.234 0.000 1.007 93 E CA 0.903 56.905 56.400 -0.662 0.000 0.849 93 E CB -0.271 29.055 29.700 -0.622 0.000 0.774 93 E HN 0.546 nan 8.360 nan 0.000 0.506 94 L N 0.210 121.351 121.223 -0.137 0.000 2.592 94 L HA 0.124 4.462 4.340 -0.004 0.000 0.227 94 L C 0.109 176.976 176.870 -0.006 0.000 1.127 94 L CA -0.202 54.612 54.840 -0.043 0.000 0.884 94 L CB 0.085 42.136 42.059 -0.013 0.000 1.065 94 L HN -0.120 nan 8.230 nan 0.000 0.457 95 K N 1.026 121.430 120.400 0.006 0.000 2.451 95 K HA -0.023 4.294 4.320 -0.004 0.000 0.280 95 K C 0.634 177.248 176.600 0.024 0.000 1.020 95 K CA 0.267 56.572 56.287 0.031 0.000 1.008 95 K CB -0.126 32.414 32.500 0.066 0.000 0.917 95 K HN -0.022 nan 8.250 nan 0.000 0.478 96 N N 1.893 120.605 118.700 0.019 0.000 2.727 96 N HA -0.222 4.515 4.740 -0.004 0.000 0.249 96 N C -0.251 175.271 175.510 0.020 0.000 1.048 96 N CA 0.583 53.643 53.050 0.017 0.000 0.714 96 N CB -0.985 37.513 38.487 0.017 0.000 0.959 96 N HN 0.624 nan 8.380 nan 0.000 0.544 97 I N -1.143 119.440 120.570 0.022 0.000 4.312 97 I HA 0.466 4.633 4.170 -0.004 0.000 0.324 97 I C 0.710 176.847 176.117 0.034 0.000 1.298 97 I CA 0.635 61.950 61.300 0.025 0.000 1.231 97 I CB 0.348 38.360 38.000 0.020 0.000 1.152 97 I HN 0.340 nan 8.210 nan 0.000 0.421 98 A N 0.146 122.987 122.820 0.035 0.000 2.301 98 A HA 0.327 4.644 4.320 -0.004 0.000 0.312 98 A C 0.575 178.195 177.584 0.060 0.000 1.182 98 A CA -0.332 51.727 52.037 0.038 0.000 0.826 98 A CB 0.222 19.233 19.000 0.018 0.000 1.134 98 A HN 0.299 nan 8.150 nan 0.000 0.501 99 D N 0.398 120.840 120.400 0.070 0.000 2.289 99 D HA 0.032 4.669 4.640 -0.004 0.000 0.207 99 D C 0.294 176.684 176.300 0.151 0.000 0.966 99 D CA 1.567 55.626 54.000 0.097 0.000 0.868 99 D CB 0.279 41.129 40.800 0.084 0.000 0.943 99 D HN 0.630 nan 8.370 nan 0.000 0.514 100 S N -0.157 115.635 115.700 0.155 0.000 2.537 100 S HA 0.619 5.087 4.470 -0.004 0.000 0.271 100 S C -0.921 173.711 174.600 0.052 0.000 1.148 100 S CA -0.914 57.422 58.200 0.226 0.000 0.868 100 S CB 1.988 65.438 63.200 0.417 0.000 1.115 100 S HN 0.013 nan 8.310 nan 0.000 0.461 101 I N 2.103 122.737 120.570 0.107 0.000 2.619 101 I HA 0.620 4.787 4.170 -0.004 0.000 0.292 101 I C -0.465 175.747 176.117 0.158 0.000 1.100 101 I CA -0.593 60.729 61.300 0.036 0.000 1.043 101 I CB 2.530 40.642 38.000 0.186 0.000 1.239 101 I HN 0.925 nan 8.210 nan 0.000 0.420 102 S N 6.296 122.079 115.700 0.138 0.000 2.548 102 S HA 0.796 5.263 4.470 -0.004 0.000 0.286 102 S C -0.915 173.828 174.600 0.239 0.000 1.098 102 S CA -0.734 57.624 58.200 0.264 0.000 0.930 102 S CB 2.219 65.634 63.200 0.358 0.000 1.070 102 S HN 0.498 nan 8.310 nan 0.000 0.480 103 I N 2.369 123.098 120.570 0.264 0.000 2.476 103 I HA 0.331 4.499 4.170 -0.004 0.000 0.281 103 I C -1.326 174.823 176.117 0.053 0.000 1.040 103 I CA -0.562 60.818 61.300 0.133 0.000 1.094 103 I CB 1.448 39.444 38.000 -0.006 0.000 1.219 103 I HN 0.507 nan 8.210 nan 0.000 0.450 104 L N 6.597 127.813 121.223 -0.012 0.000 2.313 104 L HA 0.515 4.853 4.340 -0.004 0.000 0.283 104 L C -0.464 176.337 176.870 -0.115 0.000 1.013 104 L CA -0.867 53.799 54.840 -0.291 0.000 0.816 104 L CB 0.878 42.740 42.059 -0.328 0.000 1.236 104 L HN 0.476 nan 8.230 nan 0.000 0.419 105 F N 1.919 121.952 119.950 0.138 0.000 2.907 105 F HA -0.182 4.344 4.527 -0.002 0.000 0.244 105 F C -1.776 174.287 175.800 0.439 0.000 1.007 105 F CA -0.628 57.545 58.000 0.288 0.000 0.872 105 F CB -2.030 37.098 39.000 0.213 0.000 0.767 105 F HN 0.355 nan 8.300 nan 0.000 0.837 106 P HA 0.144 nan 4.420 nan 0.000 0.270 106 P C -0.132 177.444 177.300 0.460 0.000 1.223 106 P CA 0.133 63.419 63.100 0.309 0.000 0.785 106 P CB 1.156 32.944 31.700 0.147 0.000 0.923 107 W N -0.113 121.222 121.300 0.060 0.000 3.062 107 W HA 0.473 5.131 4.660 -0.003 0.000 0.336 107 W C 0.357 176.842 176.519 -0.057 0.000 1.224 107 W CA 1.178 58.537 57.345 0.024 0.000 1.159 107 W CB 1.643 31.021 29.460 -0.138 0.000 1.454 107 W HN 0.935 nan 8.180 nan 0.000 0.569 108 G N 0.686 109.252 108.800 -0.390 0.000 2.552 108 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.265 108 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.265 108 G C 0.926 175.639 174.900 -0.313 0.000 1.234 108 G CA 1.689 46.572 45.100 -0.361 0.000 0.944 108 G HN 1.335 nan 8.290 nan 0.000 0.568 109 T N -1.256 113.103 114.554 -0.325 0.000 2.788 109 T HA -0.036 4.312 4.350 -0.004 0.000 0.268 109 T C 2.504 176.717 174.700 -0.812 0.000 1.044 109 T CA 2.359 64.119 62.100 -0.566 0.000 1.139 109 T CB -0.166 68.392 68.868 -0.517 0.000 0.867 109 T HN 1.213 nan 8.240 nan 0.000 0.454 110 L N 0.693 121.671 121.223 -0.409 0.000 2.083 110 L HA 0.151 4.489 4.340 -0.004 0.000 0.209 110 L C 2.299 179.078 176.870 -0.152 0.000 1.083 110 L CA 1.395 56.110 54.840 -0.208 0.000 0.752 110 L CB -1.134 40.910 42.059 -0.024 0.000 0.899 110 L HN 0.332 nan 8.230 nan 0.000 0.433 111 L N -0.184 120.973 121.223 -0.111 0.000 2.017 111 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 111 L C 2.488 179.315 176.870 -0.071 0.000 1.073 111 L CA 2.209 57.036 54.840 -0.021 0.000 0.745 111 L CB -0.892 41.196 42.059 0.048 0.000 0.894 111 L HN 0.548 nan 8.230 nan 0.000 0.432 112 E N -1.539 118.546 120.200 -0.191 0.000 2.085 112 E HA -0.277 4.071 4.350 -0.004 0.000 0.194 112 E C 2.137 178.731 176.600 -0.010 0.000 0.994 112 E CA 1.545 57.851 56.400 -0.157 0.000 0.801 112 E CB -0.275 29.274 29.700 -0.251 0.000 0.743 112 E HN 0.609 nan 8.360 nan 0.000 0.453 113 Y N -0.014 120.266 120.300 -0.034 0.000 2.274 113 Y HA -0.155 4.393 4.550 -0.003 0.000 0.290 113 Y C 2.316 178.187 175.900 -0.049 0.000 1.145 113 Y CA 0.636 58.711 58.100 -0.041 0.000 1.203 113 Y CB -0.752 37.669 38.460 -0.064 0.000 0.984 113 Y HN 0.003 nan 8.280 nan 0.000 0.533 114 V N -0.563 119.394 119.914 0.073 0.000 2.407 114 V HA -0.195 3.922 4.120 -0.004 0.000 0.245 114 V C 2.200 178.456 176.094 0.270 0.000 1.041 114 V CA 1.141 63.438 62.300 -0.005 0.000 1.040 114 V CB -0.385 31.339 31.823 -0.165 0.000 0.671 114 V HN 0.229 nan 8.190 nan 0.000 0.455 115 I N 0.075 120.799 120.570 0.257 0.000 2.406 115 I HA -0.105 4.062 4.170 -0.004 0.000 0.249 115 I C 2.318 178.654 176.117 0.366 0.000 1.122 115 I CA 1.254 62.765 61.300 0.352 0.000 1.431 115 I CB -1.138 36.938 38.000 0.127 0.000 1.087 115 I HN 0.342 nan 8.210 nan 0.000 0.424 116 K N 1.314 121.850 120.400 0.226 0.000 1.987 116 K HA -0.116 4.202 4.320 -0.004 0.000 0.216 116 K C -1.358 175.420 176.600 0.296 0.000 1.051 116 K CA 1.285 57.688 56.287 0.193 0.000 0.942 116 K CB -0.898 31.676 32.500 0.123 0.000 0.722 116 K HN 0.268 nan 8.250 nan 0.000 0.444 117 P HA 0.096 nan 4.420 nan 0.000 0.287 117 P C -1.509 175.858 177.300 0.111 0.000 1.292 117 P CA -0.539 62.678 63.100 0.194 0.000 0.879 117 P CB 0.829 32.609 31.700 0.134 0.000 1.214 118 N N 1.168 119.931 118.700 0.105 0.000 2.469 118 N HA 0.092 4.829 4.740 -0.004 0.000 0.239 118 N C 1.114 176.611 175.510 -0.022 0.000 1.053 118 N CA -0.135 52.940 53.050 0.041 0.000 0.937 118 N CB 0.350 38.853 38.487 0.027 0.000 1.163 118 N HN 0.258 nan 8.380 nan 0.000 0.509 119 R N 2.020 122.508 120.500 -0.019 0.000 2.081 119 R HA -0.168 4.169 4.340 -0.004 0.000 0.235 119 R C 0.934 177.205 176.300 -0.049 0.000 1.131 119 R CA 1.635 57.718 56.100 -0.029 0.000 0.960 119 R CB -0.079 30.204 30.300 -0.029 0.000 0.856 119 R HN 0.560 nan 8.270 nan 0.000 0.436 120 D N 0.647 121.005 120.400 -0.070 0.000 2.097 120 D HA -0.133 4.505 4.640 -0.004 0.000 0.195 120 D C 1.802 178.033 176.300 -0.115 0.000 0.989 120 D CA 1.025 54.974 54.000 -0.084 0.000 0.827 120 D CB 0.099 40.847 40.800 -0.086 0.000 0.966 120 D HN -0.012 nan 8.370 nan 0.000 0.456 121 I N 0.588 121.040 120.570 -0.197 0.000 2.179 121 I HA -0.202 3.966 4.170 -0.004 0.000 0.242 121 I C 2.474 178.521 176.117 -0.116 0.000 1.088 121 I CA 0.845 61.984 61.300 -0.268 0.000 1.357 121 I CB -1.103 36.502 38.000 -0.658 0.000 1.051 121 I HN 0.237 nan 8.210 nan 0.000 0.409 122 L N 0.041 121.236 121.223 -0.047 0.000 2.131 122 L HA -0.191 4.146 4.340 -0.004 0.000 0.210 122 L C 2.616 179.581 176.870 0.158 0.000 1.092 122 L CA 0.979 55.893 54.840 0.124 0.000 0.759 122 L CB -0.547 41.613 42.059 0.168 0.000 0.903 122 L HN 0.195 nan 8.230 nan 0.000 0.435 123 S N 0.024 115.732 115.700 0.015 0.000 2.382 123 S HA -0.136 4.331 4.470 -0.004 0.000 0.228 123 S C 1.698 176.271 174.600 -0.046 0.000 1.027 123 S CA 1.186 59.353 58.200 -0.055 0.000 0.991 123 S CB -0.274 62.886 63.200 -0.067 0.000 0.823 123 S HN 0.487 nan 8.310 nan 0.000 0.469 124 N N 1.326 120.011 118.700 -0.025 0.000 2.120 124 N HA -0.057 4.680 4.740 -0.004 0.000 0.188 124 N C 1.730 177.254 175.510 0.024 0.000 1.024 124 N CA 0.967 54.009 53.050 -0.013 0.000 0.852 124 N CB -0.702 37.770 38.487 -0.024 0.000 1.003 124 N HN 0.232 nan 8.380 nan 0.000 0.424 125 V N 1.562 121.522 119.914 0.076 0.000 2.358 125 V HA -0.131 3.986 4.120 -0.004 0.000 0.246 125 V C 2.428 178.622 176.094 0.167 0.000 1.047 125 V CA 1.640 64.036 62.300 0.160 0.000 1.035 125 V CB -0.969 31.007 31.823 0.255 0.000 0.658 125 V HN 0.281 nan 8.190 nan 0.000 0.452 126 A N -0.221 122.619 122.820 0.034 0.000 1.972 126 A HA -0.230 4.087 4.320 -0.004 0.000 0.219 126 A C 1.881 179.376 177.584 -0.148 0.000 1.169 126 A CA 1.778 53.636 52.037 -0.299 0.000 0.635 126 A CB -0.546 18.000 19.000 -0.756 0.000 0.810 126 A HN 0.523 nan 8.150 nan 0.000 0.446 127 D N -0.048 120.305 120.400 -0.078 0.000 2.350 127 D HA -0.053 4.584 4.640 -0.004 0.000 0.216 127 D C 1.532 177.828 176.300 -0.007 0.000 0.968 127 D CA 0.649 54.623 54.000 -0.043 0.000 0.894 127 D CB -0.134 40.653 40.800 -0.022 0.000 0.909 127 D HN 0.508 nan 8.370 nan 0.000 0.520 128 L N -0.146 121.086 121.223 0.014 0.000 2.492 128 L HA 0.167 4.504 4.340 -0.004 0.000 0.223 128 L C 1.136 178.024 176.870 0.030 0.000 1.132 128 L CA -0.144 54.714 54.840 0.030 0.000 0.850 128 L CB -0.121 41.967 42.059 0.049 0.000 0.966 128 L HN -0.120 nan 8.230 nan 0.000 0.454 129 A N 0.448 123.281 122.820 0.021 0.000 2.293 129 A HA 0.431 4.748 4.320 -0.004 0.000 0.302 129 A C 0.133 177.728 177.584 0.019 0.000 1.119 129 A CA -0.487 51.569 52.037 0.031 0.000 0.823 129 A CB 0.575 19.597 19.000 0.037 0.000 1.097 129 A HN 0.092 nan 8.150 nan 0.000 0.491 130 K N 0.157 120.578 120.400 0.036 0.000 2.118 130 K HA 0.123 4.440 4.320 -0.004 0.000 0.240 130 K C 0.827 177.445 176.600 0.029 0.000 1.035 130 K CA -0.424 55.882 56.287 0.031 0.000 0.899 130 K CB 0.440 32.964 32.500 0.039 0.000 1.085 130 K HN 0.644 nan 8.250 nan 0.000 0.498 131 K N 1.736 122.150 120.400 0.024 0.000 2.107 131 K HA -0.240 4.078 4.320 -0.004 0.000 0.211 131 K C 0.966 177.593 176.600 0.045 0.000 1.049 131 K CA 2.026 58.328 56.287 0.024 0.000 0.927 131 K CB -0.154 32.359 32.500 0.021 0.000 0.714 131 K HN 0.675 nan 8.250 nan 0.000 0.452 132 E N -0.940 119.293 120.200 0.055 0.000 3.994 132 E HA 0.367 4.715 4.350 -0.004 0.000 0.569 132 E C -0.492 176.176 176.600 0.113 0.000 0.320 132 E CA -0.224 56.224 56.400 0.079 0.000 3.540 132 E CB -0.123 29.617 29.700 0.066 0.000 2.366 132 E HN 0.165 nan 8.360 nan 0.000 0.353 133 A N 0.286 123.190 122.820 0.140 0.000 2.435 133 A HA -0.040 4.277 4.320 -0.004 0.000 0.686 133 A C -1.068 176.683 177.584 0.278 0.000 0.138 133 A CA 0.258 52.406 52.037 0.184 0.000 0.024 133 A CB -1.800 nan 19.000 nan 0.000 3.974 133 A HN 0.772 nan 8.150 nan 0.000 0.548 134 H N 1.522 120.702 119.070 0.183 0.000 2.567 134 H HA 0.897 5.451 4.556 -0.005 0.000 0.345 134 H C -0.362 175.111 175.328 0.242 0.000 1.169 134 H CA -0.121 56.032 56.048 0.174 0.000 1.227 134 H CB 0.918 30.732 29.762 0.087 0.000 1.607 134 H HN 1.512 nan 8.280 nan 0.000 0.534 135 F N 0.819 120.357 119.950 -0.687 0.000 2.613 135 F HA 0.570 5.094 4.527 -0.005 0.000 0.314 135 F C -1.534 173.823 175.800 -0.737 0.000 1.075 135 F CA -0.983 56.715 58.000 -0.504 0.000 0.945 135 F CB 1.799 40.576 39.000 -0.373 0.000 1.310 135 F HN 0.621 nan 8.300 nan 0.000 0.467 136 E N 2.650 122.616 120.200 -0.389 0.000 2.307 136 E HA 0.402 4.750 4.350 -0.004 0.000 0.280 136 E C -2.481 174.119 176.600 -0.001 0.000 0.900 136 E CA -0.611 55.588 56.400 -0.336 0.000 0.790 136 E CB 1.428 31.092 29.700 -0.061 0.000 1.261 136 E HN 0.546 nan 8.360 nan 0.000 0.405 137 F N 3.220 123.153 119.950 -0.028 0.000 2.427 137 F HA 0.397 4.921 4.527 -0.004 0.000 0.348 137 F C -0.252 175.473 175.800 -0.126 0.000 1.125 137 F CA -1.154 56.814 58.000 -0.053 0.000 0.989 137 F CB 1.805 40.786 39.000 -0.031 0.000 1.165 137 F HN 0.155 nan 8.300 nan 0.000 0.442 138 V N 3.174 123.087 119.914 -0.002 0.000 2.357 138 V HA 0.623 4.741 4.120 -0.004 0.000 0.284 138 V C -0.005 176.036 176.094 -0.087 0.000 1.018 138 V CA -0.555 61.662 62.300 -0.139 0.000 0.841 138 V CB 1.472 33.043 31.823 -0.420 0.000 0.991 138 V HN 0.865 nan 8.190 nan 0.000 0.437 139 T N 0.701 115.324 114.554 0.115 0.000 2.916 139 T HA 0.837 5.185 4.350 -0.004 0.000 0.292 139 T C -0.450 174.497 174.700 0.412 0.000 1.064 139 T CA -0.799 61.467 62.100 0.277 0.000 1.011 139 T CB 2.302 71.344 68.868 0.289 0.000 1.152 139 T HN 0.638 nan 8.240 nan 0.000 0.510 140 T N -0.022 114.780 114.554 0.413 0.000 3.047 140 T HA 0.502 4.849 4.350 -0.004 0.000 0.340 140 T C -1.440 173.480 174.700 0.367 0.000 1.421 140 T CA -0.454 61.809 62.100 0.272 0.000 1.090 140 T CB 1.778 70.621 68.868 -0.042 0.000 1.292 140 T HN 0.766 nan 8.240 nan 0.000 0.480 141 Y N 2.973 123.359 120.300 0.142 0.000 3.127 141 Y HA 0.567 5.116 4.550 -0.002 0.000 0.196 141 Y C 0.945 176.901 175.900 0.094 0.000 0.920 141 Y CA 0.861 59.046 58.100 0.142 0.000 1.664 141 Y CB 0.098 38.619 38.460 0.101 0.000 1.399 141 Y HN 0.708 nan 8.280 nan 0.000 0.435 142 S N 1.056 116.772 115.700 0.028 0.000 2.608 142 S HA 0.766 5.233 4.470 -0.004 0.000 0.291 142 S C -0.475 174.088 174.600 -0.062 0.000 1.146 142 S CA 0.291 58.434 58.200 -0.094 0.000 1.043 142 S CB 1.453 64.638 63.200 -0.024 0.000 1.037 142 S HN 0.905 nan 8.310 nan 0.000 0.520 159 S N -0.411 114.864 115.700 -0.708 0.000 2.588 159 S HA 0.558 5.026 4.470 -0.004 0.000 0.269 159 S C 0.545 174.696 174.600 -0.750 0.000 1.157 159 S CA 0.187 58.026 58.200 -0.602 0.000 0.824 159 S CB 1.769 64.847 63.200 -0.203 0.000 1.126 159 S HN 1.461 nan 8.310 nan 0.000 0.464 160 K N 0.364 120.573 120.400 -0.318 0.000 2.097 160 K HA -0.023 4.294 4.320 -0.004 0.000 0.206 160 K C 2.094 178.673 176.600 -0.036 0.000 1.049 160 K CA 1.459 57.735 56.287 -0.019 0.000 0.933 160 K CB -0.771 31.865 32.500 0.227 0.000 0.717 160 K HN 0.723 nan 8.250 nan 0.000 0.442 161 A N 0.471 123.257 122.820 -0.058 0.000 1.933 161 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 161 A C 2.023 179.550 177.584 -0.094 0.000 1.175 161 A CA 1.442 53.453 52.037 -0.043 0.000 0.628 161 A CB -0.852 18.133 19.000 -0.025 0.000 0.814 161 A HN 0.582 nan 8.150 nan 0.000 0.444 162 Y N -0.345 119.746 120.300 -0.348 0.000 2.114 162 Y HA -0.202 4.346 4.550 -0.004 0.000 0.284 162 Y C 1.819 177.424 175.900 -0.491 0.000 1.143 162 Y CA 1.798 59.609 58.100 -0.482 0.000 1.135 162 Y CB -0.613 37.380 38.460 -0.778 0.000 0.980 162 Y HN 0.266 nan 8.280 nan 0.000 0.499 163 F N -0.245 119.418 119.950 -0.479 0.000 2.365 163 F HA -0.095 4.429 4.527 -0.005 0.000 0.300 163 F C 1.970 177.668 175.800 -0.170 0.000 1.090 163 F CA 0.931 58.608 58.000 -0.538 0.000 1.408 163 F CB -0.618 38.181 39.000 -0.334 0.000 1.060 163 F HN 0.078 nan 8.300 nan 0.000 0.534 164 L N -0.605 120.630 121.223 0.022 0.000 2.567 164 L HA 0.079 4.416 4.340 -0.004 0.000 0.225 164 L C 1.225 178.109 176.870 0.022 0.000 1.119 164 L CA -0.163 54.711 54.840 0.056 0.000 0.871 164 L CB -0.476 41.613 42.059 0.051 0.000 1.036 164 L HN 0.031 nan 8.230 nan 0.000 0.459 165 S N -0.790 114.884 115.700 -0.044 0.000 2.568 165 S HA 0.011 4.479 4.470 -0.004 0.000 0.282 165 S C 1.117 175.723 174.600 0.011 0.000 1.338 165 S CA -0.614 57.566 58.200 -0.033 0.000 1.045 165 S CB 1.006 64.154 63.200 -0.086 0.000 0.873 165 S HN 0.118 nan 8.310 nan 0.000 0.516 166 E N 1.955 122.163 120.200 0.013 0.000 2.153 166 E HA -0.162 4.185 4.350 -0.004 0.000 0.194 166 E C 2.071 178.679 176.600 0.013 0.000 0.988 166 E CA 1.387 57.798 56.400 0.018 0.000 0.811 166 E CB -0.397 29.311 29.700 0.014 0.000 0.746 166 E HN 0.821 nan 8.360 nan 0.000 0.466 167 Q N -0.386 119.421 119.800 0.010 0.000 2.050 167 Q HA -0.178 4.159 4.340 -0.004 0.000 0.202 167 Q C 2.106 178.112 176.000 0.009 0.000 0.980 167 Q CA 1.388 57.198 55.803 0.012 0.000 0.840 167 Q CB -0.330 28.423 28.738 0.025 0.000 0.898 167 Q HN 0.298 nan 8.270 nan 0.000 0.424 168 Y N 1.681 121.892 120.300 -0.148 0.000 2.181 168 Y HA -0.229 4.318 4.550 -0.004 0.000 0.288 168 Y C 2.344 178.216 175.900 -0.047 0.000 1.146 168 Y CA 1.669 59.670 58.100 -0.166 0.000 1.164 168 Y CB 0.012 38.238 38.460 -0.391 0.000 0.982 168 Y HN -0.088 nan 8.280 nan 0.000 0.515 169 K N -0.140 120.267 120.400 0.012 0.000 2.057 169 K HA -0.178 4.140 4.320 -0.004 0.000 0.207 169 K C 2.221 178.781 176.600 -0.066 0.000 1.049 169 K CA 1.235 57.514 56.287 -0.014 0.000 0.931 169 K CB -0.370 32.158 32.500 0.048 0.000 0.714 169 K HN 0.367 nan 8.250 nan 0.000 0.440 170 A N 1.292 124.082 122.820 -0.050 0.000 1.898 170 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 170 A C 1.812 179.350 177.584 -0.075 0.000 1.181 170 A CA 1.572 53.581 52.037 -0.048 0.000 0.620 170 A CB -0.407 18.578 19.000 -0.026 0.000 0.819 170 A HN 0.447 nan 8.150 nan 0.000 0.442 171 E N -0.650 119.485 120.200 -0.109 0.000 2.072 171 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 171 E C 1.835 178.350 176.600 -0.142 0.000 0.985 171 E CA 1.061 57.391 56.400 -0.117 0.000 0.801 171 E CB -0.239 29.389 29.700 -0.120 0.000 0.750 171 E HN 0.439 nan 8.360 nan 0.000 0.452 172 L N 0.760 121.847 121.223 -0.227 0.000 2.056 172 L HA -0.142 4.195 4.340 -0.004 0.000 0.207 172 L C 2.517 179.351 176.870 -0.061 0.000 1.078 172 L CA 1.385 56.140 54.840 -0.142 0.000 0.749 172 L CB -0.635 41.297 42.059 -0.212 0.000 0.901 172 L HN 0.022 nan 8.230 nan 0.000 0.433 173 S N -0.455 115.197 115.700 -0.080 0.000 2.370 173 S HA -0.194 4.273 4.470 -0.004 0.000 0.226 173 S C 1.880 176.428 174.600 -0.088 0.000 1.033 173 S CA 1.442 59.596 58.200 -0.077 0.000 1.011 173 S CB -0.307 62.860 63.200 -0.055 0.000 0.852 173 S HN 0.516 nan 8.310 nan 0.000 0.457 174 N N 0.964 119.620 118.700 -0.074 0.000 2.364 174 N HA 0.021 4.758 4.740 -0.004 0.000 0.183 174 N C 1.373 176.832 175.510 -0.084 0.000 1.022 174 N CA 0.984 53.992 53.050 -0.069 0.000 0.883 174 N CB -0.332 38.123 38.487 -0.054 0.000 0.965 174 N HN 0.353 nan 8.380 nan 0.000 0.438 175 S N -1.130 114.517 115.700 -0.088 0.000 2.548 175 S HA 0.262 4.729 4.470 -0.004 0.000 0.215 175 S C 1.417 175.852 174.600 -0.275 0.000 0.976 175 S CA 0.473 58.611 58.200 -0.104 0.000 0.908 175 S CB 0.806 64.017 63.200 0.018 0.000 0.781 175 S HN 0.568 nan 8.310 nan 0.000 0.519 176 G N 0.872 109.488 108.800 -0.307 0.000 2.184 176 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.206 176 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.206 176 G C -0.176 174.348 174.900 -0.628 0.000 0.995 176 G CA -0.690 44.131 45.100 -0.465 0.000 0.651 176 G HN 0.378 nan 8.290 nan 0.000 0.511 177 F N 2.508 122.275 119.950 -0.305 0.000 2.385 177 F HA 0.644 5.169 4.527 -0.004 0.000 0.360 177 F C 0.797 176.416 175.800 -0.300 0.000 1.122 177 F CA -0.900 56.790 58.000 -0.518 0.000 1.090 177 F CB 1.151 39.594 39.000 -0.929 0.000 1.150 177 F HN -0.186 nan 8.300 nan 0.000 0.472 178 R N 4.952 125.418 120.500 -0.057 0.000 2.215 178 R HA 0.391 4.728 4.340 -0.004 0.000 0.337 178 R C -0.396 175.971 176.300 0.111 0.000 1.010 178 R CA -0.485 55.548 56.100 -0.112 0.000 0.871 178 R CB 0.942 30.914 30.300 -0.548 0.000 1.134 178 R HN 0.678 nan 8.270 nan 0.000 0.477 179 I N 3.291 123.967 120.570 0.177 0.000 2.598 179 I HA -0.081 4.086 4.170 -0.004 0.000 0.284 179 I C 0.805 176.982 176.117 0.100 0.000 1.140 179 I CA 0.555 61.963 61.300 0.181 0.000 1.420 179 I CB 0.548 38.657 38.000 0.181 0.000 1.387 179 I HN 0.401 nan 8.210 nan 0.000 0.553 180 D N 3.692 124.124 120.400 0.054 0.000 2.423 180 D HA 0.099 4.737 4.640 -0.004 0.000 0.212 180 D C -0.071 176.253 176.300 0.040 0.000 1.060 180 D CA 0.595 54.643 54.000 0.081 0.000 0.872 180 D CB 0.632 41.507 40.800 0.125 0.000 1.012 180 D HN 0.587 nan 8.370 nan 0.000 0.503 181 D N -0.640 119.761 120.400 0.001 0.000 2.717 181 D HA 0.298 4.936 4.640 -0.004 0.000 0.223 181 D C -1.741 174.558 176.300 -0.002 0.000 1.240 181 D CA -0.505 53.498 54.000 0.005 0.000 0.801 181 D CB 2.300 43.096 40.800 -0.007 0.000 1.556 181 D HN -0.353 nan 8.370 nan 0.000 0.462 182 V N 3.045 122.979 119.914 0.035 0.000 2.525 182 V HA 0.524 4.642 4.120 -0.004 0.000 0.299 182 V C -0.583 175.558 176.094 0.078 0.000 1.034 182 V CA -0.710 61.627 62.300 0.061 0.000 0.863 182 V CB 1.663 33.556 31.823 0.117 0.000 0.999 182 V HN 0.519 nan 8.190 nan 0.000 0.423 183 K N 3.247 123.689 120.400 0.071 0.000 2.427 183 K HA 0.545 4.862 4.320 -0.004 0.000 0.252 183 K C -0.771 175.891 176.600 0.105 0.000 0.931 183 K CA -0.630 55.694 56.287 0.062 0.000 0.793 183 K CB 2.436 34.923 32.500 -0.022 0.000 1.211 183 K HN 0.791 nan 8.250 nan 0.000 0.426 184 E N 5.048 125.318 120.200 0.117 0.000 2.167 184 E HA 0.247 4.594 4.350 -0.004 0.000 0.284 184 E C -1.005 175.572 176.600 -0.039 0.000 1.016 184 E CA -0.492 55.938 56.400 0.049 0.000 0.817 184 E CB 0.689 30.461 29.700 0.120 0.000 1.080 184 E HN 0.435 nan 8.360 nan 0.000 0.397 185 L N 3.440 124.622 121.223 -0.069 0.000 2.332 185 L HA 0.470 4.808 4.340 -0.004 0.000 0.269 185 L C -0.084 176.874 176.870 0.147 0.000 1.016 185 L CA -1.065 53.758 54.840 -0.029 0.000 0.809 185 L CB 1.346 43.309 42.059 -0.160 0.000 1.280 185 L HN 0.651 nan 8.230 nan 0.000 0.447 186 D N -1.590 118.913 120.400 0.171 0.000 2.506 186 D HA 0.198 4.836 4.640 -0.004 0.000 0.254 186 D C 0.289 176.721 176.300 0.220 0.000 1.089 186 D CA -0.744 53.399 54.000 0.239 0.000 1.050 186 D CB 0.475 41.359 40.800 0.140 0.000 1.221 186 D HN 0.347 nan 8.370 nan 0.000 0.589 187 N N -0.218 118.629 118.700 0.246 0.000 2.104 187 N HA -0.215 4.522 4.740 -0.004 0.000 0.190 187 N C 1.362 176.881 175.510 0.014 0.000 1.024 187 N CA 1.053 54.184 53.050 0.136 0.000 0.853 187 N CB 0.008 38.593 38.487 0.162 0.000 1.008 187 N HN 0.624 nan 8.380 nan 0.000 0.424 188 E N 0.501 120.739 120.200 0.063 0.000 2.097 188 E HA -0.249 4.098 4.350 -0.004 0.000 0.196 188 E C 1.871 178.472 176.600 0.001 0.000 1.000 188 E CA 1.078 57.502 56.400 0.040 0.000 0.804 188 E CB -0.151 29.585 29.700 0.060 0.000 0.740 188 E HN 0.412 nan 8.360 nan 0.000 0.454 189 Y N 0.397 120.665 120.300 -0.054 0.000 2.224 189 Y HA -0.173 4.374 4.550 -0.004 0.000 0.289 189 Y C 1.918 177.789 175.900 -0.049 0.000 1.146 189 Y CA 1.345 59.415 58.100 -0.051 0.000 1.182 189 Y CB -0.009 38.438 38.460 -0.022 0.000 0.983 189 Y HN -0.086 nan 8.280 nan 0.000 0.524 190 V N 0.547 120.354 119.914 -0.179 0.000 3.041 190 V HA -0.207 3.910 4.120 -0.004 0.000 0.260 190 V C 1.925 177.888 176.094 -0.218 0.000 1.105 190 V CA 1.570 63.747 62.300 -0.205 0.000 1.125 190 V CB -0.516 30.887 31.823 -0.700 0.000 0.730 190 V HN 0.309 nan 8.190 nan 0.000 0.479 191 K N 0.948 121.194 120.400 -0.256 0.000 2.442 191 K HA -0.211 4.107 4.320 -0.004 0.000 0.198 191 K C 2.132 178.586 176.600 -0.243 0.000 1.044 191 K CA 1.289 57.425 56.287 -0.252 0.000 0.948 191 K CB -0.108 32.337 32.500 -0.092 0.000 0.762 191 K HN 0.746 nan 8.250 nan 0.000 0.472 192 Q N -0.077 119.514 119.800 -0.348 0.000 2.378 192 Q HA -0.009 4.329 4.340 -0.004 0.000 0.205 192 Q C -0.052 175.662 176.000 -0.477 0.000 0.954 192 Q CA 0.376 55.915 55.803 -0.440 0.000 0.901 192 Q CB -0.013 28.346 28.738 -0.632 0.000 0.981 192 Q HN 0.043 nan 8.270 nan 0.000 0.483 193 F N 1.828 121.635 119.950 -0.239 0.000 2.389 193 F HA 0.235 4.759 4.527 -0.005 0.000 0.337 193 F C 1.106 176.812 175.800 -0.157 0.000 1.112 193 F CA -0.391 57.517 58.000 -0.154 0.000 1.192 193 F CB 0.817 39.749 39.000 -0.114 0.000 1.185 193 F HN 0.012 nan 8.300 nan 0.000 0.552 194 N N -0.193 118.562 118.700 0.090 0.000 2.325 194 N HA -0.033 4.704 4.740 -0.004 0.000 0.182 194 N C 0.114 175.640 175.510 0.026 0.000 1.088 194 N CA -0.104 52.962 53.050 0.027 0.000 0.879 194 N CB 0.238 38.744 38.487 0.033 0.000 0.983 194 N HN 0.556 nan 8.380 nan 0.000 0.471 195 S N 0.497 116.236 115.700 0.065 0.000 2.572 195 S HA 0.090 4.557 4.470 -0.004 0.000 0.279 195 S C 1.428 176.027 174.600 -0.001 0.000 1.341 195 S CA -0.566 57.664 58.200 0.051 0.000 1.043 195 S CB 0.784 64.050 63.200 0.111 0.000 0.887 195 S HN 0.131 nan 8.310 nan 0.000 0.516 196 L N 1.540 122.772 121.223 0.015 0.000 2.079 196 L HA -0.103 4.234 4.340 -0.004 0.000 0.210 196 L C 2.386 179.267 176.870 0.020 0.000 1.081 196 L CA 1.739 56.581 54.840 0.003 0.000 0.752 196 L CB -0.655 41.411 42.059 0.012 0.000 0.896 196 L HN 0.868 nan 8.230 nan 0.000 0.433 197 W N 1.564 122.761 121.300 -0.172 0.000 2.355 197 W HA -0.245 4.410 4.660 -0.008 0.000 0.309 197 W C 2.450 178.789 176.519 -0.301 0.000 1.206 197 W CA 1.406 58.619 57.345 -0.220 0.000 1.284 197 W CB 0.011 29.354 29.460 -0.196 0.000 1.145 197 W HN 0.166 nan 8.180 nan 0.000 0.502 198 A N 1.102 123.705 122.820 -0.362 0.000 1.933 198 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 198 A C 1.967 179.162 177.584 -0.649 0.000 1.175 198 A CA 1.719 53.306 52.037 -0.751 0.000 0.628 198 A CB -0.738 17.923 19.000 -0.565 0.000 0.814 198 A HN 0.158 nan 8.150 nan 0.000 0.444 199 K N -0.159 119.950 120.400 -0.485 0.000 2.057 199 K HA -0.079 4.239 4.320 -0.004 0.000 0.207 199 K C 2.122 178.363 176.600 -0.599 0.000 1.049 199 K CA 1.338 57.212 56.287 -0.688 0.000 0.931 199 K CB -0.370 31.853 32.500 -0.462 0.000 0.714 199 K HN 0.499 nan 8.250 nan 0.000 0.440 200 R N 0.589 120.884 120.500 -0.342 0.000 2.081 200 R HA -0.032 4.305 4.340 -0.004 0.000 0.235 200 R C 2.510 178.633 176.300 -0.294 0.000 1.131 200 R CA 1.091 57.061 56.100 -0.216 0.000 0.960 200 R CB -0.373 29.835 30.300 -0.153 0.000 0.856 200 R HN 0.110 nan 8.270 nan 0.000 0.436 201 L N -0.214 120.706 121.223 -0.505 0.000 2.056 201 L HA -0.134 4.203 4.340 -0.004 0.000 0.207 201 L C 2.638 179.410 176.870 -0.164 0.000 1.078 201 L CA 1.222 55.822 54.840 -0.401 0.000 0.749 201 L CB -0.532 41.181 42.059 -0.576 0.000 0.901 201 L HN 0.257 nan 8.230 nan 0.000 0.433 202 A N -0.306 122.309 122.820 -0.342 0.000 1.898 202 A HA -0.142 4.176 4.320 -0.004 0.000 0.216 202 A C 1.892 179.454 177.584 -0.037 0.000 1.181 202 A CA 1.298 53.175 52.037 -0.266 0.000 0.620 202 A CB -0.518 18.172 19.000 -0.517 0.000 0.819 202 A HN 0.320 nan 8.150 nan 0.000 0.442 203 F N 0.167 120.063 119.950 -0.089 0.000 2.615 203 F HA 0.211 4.735 4.527 -0.005 0.000 0.297 203 F C 1.938 177.707 175.800 -0.051 0.000 1.124 203 F CA -0.378 57.584 58.000 -0.064 0.000 1.451 203 F CB -1.151 37.809 39.000 -0.068 0.000 1.103 203 F HN 0.212 nan 8.300 nan 0.000 0.569 204 G N 0.154 109.021 108.800 0.112 0.000 2.735 204 G HA2 0.165 4.122 3.960 -0.004 0.000 0.192 204 G HA3 0.165 4.122 3.960 -0.004 0.000 0.192 204 G C 0.276 175.196 174.900 0.034 0.000 1.547 204 G CA -0.672 44.456 45.100 0.047 0.000 1.080 204 G HN -0.013 nan 8.290 nan 0.000 0.569 205 R N 0.147 120.649 120.500 0.004 0.000 2.784 205 R HA 0.126 4.464 4.340 -0.004 0.000 0.266 205 R C 0.446 176.749 176.300 0.005 0.000 1.044 205 R CA -0.243 55.856 56.100 -0.000 0.000 1.151 205 R CB 0.420 30.709 30.300 -0.018 0.000 1.037 205 R HN 0.463 nan 8.270 nan 0.000 0.478 206 K N 2.496 122.902 120.400 0.010 0.000 2.451 206 K HA -0.023 4.295 4.320 -0.004 0.000 0.280 206 K C -0.519 176.061 176.600 -0.032 0.000 1.020 206 K CA 0.660 56.958 56.287 0.019 0.000 1.008 206 K CB 0.502 33.013 32.500 0.019 0.000 0.917 206 K HN 0.441 nan 8.250 nan 0.000 0.478 207 R N 2.157 122.620 120.500 -0.062 0.000 2.771 207 R HA 0.276 4.613 4.340 -0.004 0.000 0.274 207 R C -1.058 175.003 176.300 -0.400 0.000 0.987 207 R CA -0.923 55.011 56.100 -0.277 0.000 0.908 207 R CB 2.250 32.249 30.300 -0.501 0.000 1.213 207 R HN 0.481 nan 8.270 nan 0.000 0.468 208 S N 1.685 117.110 115.700 -0.458 0.000 2.480 208 S HA 0.519 4.987 4.470 -0.004 0.000 0.286 208 S C -0.995 173.098 174.600 -0.846 0.000 1.180 208 S CA -0.417 57.484 58.200 -0.499 0.000 1.075 208 S CB 0.344 63.344 63.200 -0.332 0.000 0.996 208 S HN 0.259 nan 8.310 nan 0.000 0.487 209 F N 2.136 121.783 119.950 -0.505 0.000 2.508 209 F HA 0.639 5.162 4.527 -0.006 0.000 0.325 209 F C -0.560 174.858 175.800 -0.637 0.000 1.090 209 F CA -0.946 56.849 58.000 -0.342 0.000 0.945 209 F CB 1.224 40.214 39.000 -0.017 0.000 1.156 209 F HN 0.395 nan 8.300 nan 0.000 0.463 210 F N 1.461 121.549 119.950 0.229 0.000 2.529 210 F HA 0.545 5.069 4.527 -0.004 0.000 0.320 210 F C -0.173 175.582 175.800 -0.075 0.000 1.118 210 F CA -0.933 57.113 58.000 0.077 0.000 0.915 210 F CB 1.989 41.060 39.000 0.119 0.000 1.161 210 F HN 0.302 nan 8.300 nan 0.000 0.445 211 R N 2.763 123.297 120.500 0.056 0.000 2.343 211 R HA 0.748 5.085 4.340 -0.004 0.000 0.320 211 R C -1.975 174.268 176.300 -0.094 0.000 0.956 211 R CA -0.470 55.601 56.100 -0.050 0.000 0.836 211 R CB 1.396 31.650 30.300 -0.076 0.000 1.151 211 R HN 0.584 nan 8.270 nan 0.000 0.450 212 V N 4.612 124.438 119.914 -0.146 0.000 2.347 212 V HA 0.380 4.497 4.120 -0.004 0.000 0.280 212 V C -0.362 175.532 176.094 -0.333 0.000 1.021 212 V CA -0.345 61.873 62.300 -0.135 0.000 0.847 212 V CB 1.339 33.151 31.823 -0.018 0.000 0.990 212 V HN 0.979 nan 8.190 nan 0.000 0.444 213 S N 3.275 118.696 115.700 -0.465 0.000 2.632 213 S HA 1.040 5.508 4.470 -0.004 0.000 0.289 213 S C -0.162 173.831 174.600 -1.012 0.000 1.115 213 S CA -0.087 57.538 58.200 -0.958 0.000 0.889 213 S CB 2.584 65.527 63.200 -0.428 0.000 1.116 213 S HN 1.326 nan 8.310 nan 0.000 0.486 214 G N 0.457 108.393 108.800 -1.440 0.000 2.392 214 G HA2 0.430 4.388 3.960 -0.004 0.000 0.260 214 G HA3 0.430 4.388 3.960 -0.004 0.000 0.260 214 G C -1.608 173.197 174.900 -0.159 0.000 1.226 214 G CA -0.432 44.370 45.100 -0.496 0.000 0.913 214 G HN 1.341 nan 8.290 nan 0.000 0.483 215 H N -1.006 118.195 119.070 0.217 0.000 2.771 215 H HA 0.834 5.387 4.556 -0.004 0.000 0.367 215 H C -0.531 175.000 175.328 0.339 0.000 1.172 215 H CA -0.825 55.392 56.048 0.281 0.000 1.186 215 H CB 1.271 31.137 29.762 0.174 0.000 1.790 215 H HN 0.474 nan 8.280 nan 0.000 0.556 216 V N 0.000 120.059 119.914 0.241 0.000 2.409 216 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 216 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 216 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556