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 1p5u_1_A DATA FIRST_RESID 9 DATA SEQUENCE SKEYGVTIGE SRIIYPLDAA GVMVSVKNTQ DYPVLIQSRI YDENKEXXXX DATA SEQUENCE XPFVVTPPLF RLDAKQQNSL RIAQAGGVFP RDKESLKWLc VKGIPPKDXX DATA SEQUENCE XXXXXXXXXX XXXPDKDVGV FVQFAINNcI KLLVRPNELK GTPIQFAENL DATA SEQUENCE SWKVDGGKLI AENPSPFYMN IGELTFGGKS IPSHYIPPKS TWAFDLPKGL DATA SEQUENCE AGARNVSWRI INDQGGLDRL YSKNVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.602 174.600 0.004 0.000 1.055 9 S CA 0.000 58.210 58.200 0.016 0.000 1.107 9 S CB 0.000 63.205 63.200 0.008 0.000 0.593 10 K N 1.750 122.161 120.400 0.018 0.000 2.164 10 K HA 0.624 4.953 4.320 0.015 0.000 0.258 10 K C -0.720 175.800 176.600 -0.134 0.000 0.951 10 K CA -0.930 55.318 56.287 -0.065 0.000 0.844 10 K CB 1.247 33.773 32.500 0.043 0.000 1.099 10 K HN 0.417 nan 8.250 nan 0.000 0.435 11 E N 2.112 122.119 120.200 -0.322 0.000 2.266 11 E HA 0.352 4.712 4.350 0.015 0.000 0.268 11 E C -1.247 175.111 176.600 -0.403 0.000 0.879 11 E CA -0.674 55.606 56.400 -0.199 0.000 0.762 11 E CB 1.818 31.483 29.700 -0.058 0.000 1.199 11 E HN 0.412 nan 8.360 nan 0.000 0.422 12 Y N -0.664 119.710 120.300 0.124 0.000 2.553 12 Y HA 0.682 5.242 4.550 0.015 0.000 0.347 12 Y C 0.417 176.350 175.900 0.055 0.000 1.019 12 Y CA -0.929 57.261 58.100 0.151 0.000 1.032 12 Y CB 2.922 41.457 38.460 0.125 0.000 1.284 12 Y HN 0.609 nan 8.280 nan 0.000 0.466 13 G N 0.500 109.404 108.800 0.173 0.000 2.716 13 G HA2 0.543 4.512 3.960 0.015 0.000 0.299 13 G HA3 0.543 4.512 3.960 0.015 0.000 0.299 13 G C -2.480 172.450 174.900 0.050 0.000 1.450 13 G CA -0.656 44.494 45.100 0.083 0.000 0.968 13 G HN 0.490 nan 8.290 nan 0.000 0.566 14 V N 0.933 120.875 119.914 0.047 0.000 2.686 14 V HA 0.731 4.860 4.120 0.015 0.000 0.306 14 V C -0.224 175.889 176.094 0.032 0.000 1.065 14 V CA -0.642 61.679 62.300 0.034 0.000 0.894 14 V CB 2.211 34.061 31.823 0.045 0.000 1.004 14 V HN 0.832 nan 8.190 nan 0.000 0.424 15 T N 5.962 120.533 114.554 0.027 0.000 2.792 15 T HA 0.666 5.026 4.350 0.015 0.000 0.280 15 T C -0.349 174.375 174.700 0.039 0.000 0.990 15 T CA -0.172 61.946 62.100 0.030 0.000 0.960 15 T CB 0.973 69.853 68.868 0.021 0.000 0.939 15 T HN 0.390 nan 8.240 nan 0.000 0.439 16 I N 1.913 122.509 120.570 0.043 0.000 2.392 16 I HA 0.364 4.543 4.170 0.015 0.000 0.295 16 I C 1.611 177.751 176.117 0.038 0.000 0.985 16 I CA -0.670 60.660 61.300 0.049 0.000 1.221 16 I CB 1.643 39.677 38.000 0.056 0.000 1.366 16 I HN 0.814 nan 8.210 nan 0.000 0.467 17 G N 4.536 113.357 108.800 0.036 0.000 2.559 17 G HA2 -0.044 3.926 3.960 0.015 0.000 0.216 17 G HA3 -0.044 3.926 3.960 0.015 0.000 0.216 17 G C 0.348 175.259 174.900 0.018 0.000 1.126 17 G CA 0.276 45.391 45.100 0.025 0.000 0.778 17 G HN 0.771 nan 8.290 nan 0.000 0.543 18 E N -1.022 119.190 120.200 0.019 0.000 2.367 18 E HA 0.419 4.779 4.350 0.015 0.000 0.273 18 E C 0.115 176.724 176.600 0.016 0.000 0.903 18 E CA -0.432 55.975 56.400 0.012 0.000 0.764 18 E CB 1.359 31.061 29.700 0.002 0.000 1.252 18 E HN 0.048 nan 8.360 nan 0.000 0.446 19 S N 1.150 116.856 115.700 0.010 0.000 2.548 19 S HA 0.077 4.556 4.470 0.015 0.000 0.215 19 S C 0.589 175.186 174.600 -0.006 0.000 0.976 19 S CA -0.296 57.914 58.200 0.016 0.000 0.908 19 S CB -0.200 63.013 63.200 0.021 0.000 0.781 19 S HN 0.588 nan 8.310 nan 0.000 0.519 20 R N -0.008 120.475 120.500 -0.030 0.000 2.692 20 R HA 0.569 4.919 4.340 0.015 0.000 0.269 20 R C -2.078 174.184 176.300 -0.064 0.000 1.030 20 R CA -0.844 55.211 56.100 -0.075 0.000 0.882 20 R CB 0.339 30.576 30.300 -0.105 0.000 1.250 20 R HN 0.224 nan 8.270 nan 0.000 0.465 21 I N 2.293 122.810 120.570 -0.090 0.000 2.389 21 I HA 0.339 4.519 4.170 0.015 0.000 0.288 21 I C -0.008 176.069 176.117 -0.067 0.000 0.999 21 I CA -1.091 60.175 61.300 -0.058 0.000 1.129 21 I CB 1.893 39.868 38.000 -0.041 0.000 1.288 21 I HN 0.378 nan 8.210 nan 0.000 0.444 22 I N 6.743 127.288 120.570 -0.042 0.000 2.291 22 I HA 0.114 4.293 4.170 0.015 0.000 0.292 22 I C -0.605 175.504 176.117 -0.013 0.000 1.064 22 I CA -0.340 60.944 61.300 -0.027 0.000 1.269 22 I CB -0.055 37.932 38.000 -0.022 0.000 1.418 22 I HN 0.522 nan 8.210 nan 0.000 0.485 23 Y N 9.137 129.377 120.300 -0.099 0.000 2.434 23 Y HA 0.408 4.967 4.550 0.015 0.000 0.341 23 Y C -2.151 173.729 175.900 -0.034 0.000 0.965 23 Y CA -2.364 55.695 58.100 -0.070 0.000 1.205 23 Y CB 1.227 39.611 38.460 -0.126 0.000 1.121 23 Y HN 0.418 nan 8.280 nan 0.000 0.507 24 P HA -0.033 nan 4.420 nan 0.000 0.271 24 P C -0.629 176.712 177.300 0.068 0.000 1.233 24 P CA -0.176 62.888 63.100 -0.061 0.000 0.764 24 P CB 0.503 32.127 31.700 -0.126 0.000 0.825 25 L N 4.505 125.805 121.223 0.127 0.000 2.578 25 L HA -0.015 4.334 4.340 0.015 0.000 0.279 25 L C 0.773 177.725 176.870 0.137 0.000 1.227 25 L CA 1.402 56.334 54.840 0.153 0.000 0.900 25 L CB -0.920 41.188 42.059 0.081 0.000 1.144 25 L HN 0.496 nan 8.230 nan 0.000 0.496 26 D N 1.128 121.637 120.400 0.182 0.000 2.792 26 D HA -0.203 4.446 4.640 0.015 0.000 0.192 26 D C 0.496 176.860 176.300 0.105 0.000 1.007 26 D CA 1.240 55.315 54.000 0.126 0.000 1.020 26 D CB -1.348 39.500 40.800 0.079 0.000 1.089 26 D HN 0.924 nan 8.370 nan 0.000 0.438 27 A N 0.442 123.314 122.820 0.085 0.000 2.507 27 A HA 0.494 4.824 4.320 0.015 0.000 0.235 27 A C 1.721 179.357 177.584 0.086 0.000 1.070 27 A CA 1.080 53.110 52.037 -0.011 0.000 0.768 27 A CB 0.440 19.292 19.000 -0.247 0.000 1.011 27 A HN 0.334 nan 8.150 nan 0.000 0.502 28 A N 1.300 124.145 122.820 0.041 0.000 1.929 28 A HA 0.467 4.796 4.320 0.015 0.000 0.216 28 A C 1.253 178.926 177.584 0.149 0.000 1.176 28 A CA 1.738 53.823 52.037 0.079 0.000 0.628 28 A CB -0.495 18.526 19.000 0.035 0.000 0.816 28 A HN 2.337 nan 8.150 nan 0.000 0.444 29 G N -2.527 106.330 108.800 0.095 0.000 2.466 29 G HA2 0.538 4.507 3.960 0.015 0.000 0.291 29 G HA3 0.538 4.507 3.960 0.015 0.000 0.291 29 G C -1.100 173.811 174.900 0.020 0.000 1.460 29 G CA 0.075 45.282 45.100 0.177 0.000 0.791 29 G HN 1.276 nan 8.290 nan 0.000 0.505 30 V N -2.479 117.493 119.914 0.098 0.000 3.102 30 V HA 0.918 5.047 4.120 0.015 0.000 0.312 30 V C -0.475 175.654 176.094 0.058 0.000 1.135 30 V CA -1.338 60.971 62.300 0.015 0.000 1.022 30 V CB 2.136 33.947 31.823 -0.019 0.000 1.056 30 V HN 0.781 nan 8.190 nan 0.000 0.436 31 M N 2.724 122.339 119.600 0.025 0.000 2.436 31 M HA 0.771 5.260 4.480 0.015 0.000 0.331 31 M C -0.640 175.675 176.300 0.026 0.000 1.135 31 M CA -0.751 54.564 55.300 0.025 0.000 0.987 31 M CB 1.448 34.053 32.600 0.008 0.000 1.687 31 M HN 0.799 nan 8.290 nan 0.000 0.445 32 V N 2.299 122.234 119.914 0.035 0.000 2.760 32 V HA 0.699 4.828 4.120 0.015 0.000 0.309 32 V C -0.483 175.638 176.094 0.045 0.000 1.077 32 V CA -0.452 61.870 62.300 0.037 0.000 0.910 32 V CB 2.335 34.184 31.823 0.044 0.000 1.008 32 V HN 1.046 nan 8.190 nan 0.000 0.424 33 S N 5.788 121.514 115.700 0.042 0.000 2.616 33 S HA 0.846 5.325 4.470 0.015 0.000 0.277 33 S C -0.463 174.180 174.600 0.072 0.000 1.234 33 S CA -0.039 58.192 58.200 0.052 0.000 1.028 33 S CB 1.563 64.785 63.200 0.037 0.000 0.988 33 S HN 1.932 nan 8.310 nan 0.000 0.522 34 V N -0.400 119.573 119.914 0.098 0.000 2.709 34 V HA 0.779 4.909 4.120 0.015 0.000 0.308 34 V C -0.834 175.313 176.094 0.089 0.000 1.062 34 V CA -0.915 61.447 62.300 0.104 0.000 0.901 34 V CB 1.292 33.210 31.823 0.157 0.000 1.003 34 V HN 1.133 nan 8.190 nan 0.000 0.425 35 K N 3.184 123.616 120.400 0.053 0.000 2.426 35 K HA 0.507 4.836 4.320 0.015 0.000 0.254 35 K C -0.821 175.781 176.600 0.004 0.000 0.936 35 K CA -0.603 55.703 56.287 0.031 0.000 0.801 35 K CB 1.665 34.178 32.500 0.021 0.000 1.139 35 K HN 0.890 nan 8.250 nan 0.000 0.424 36 N N 2.714 121.404 118.700 -0.017 0.000 2.439 36 N HA 0.018 4.767 4.740 0.015 0.000 0.243 36 N C 0.117 175.576 175.510 -0.085 0.000 1.088 36 N CA -0.174 52.838 53.050 -0.062 0.000 0.940 36 N CB 1.117 39.553 38.487 -0.084 0.000 1.180 36 N HN 0.668 nan 8.380 nan 0.000 0.505 37 T N -0.408 114.096 114.554 -0.083 0.000 3.148 37 T HA 0.097 4.456 4.350 0.015 0.000 0.253 37 T C 0.535 175.152 174.700 -0.139 0.000 1.134 37 T CA 0.215 62.266 62.100 -0.082 0.000 1.051 37 T CB -0.006 68.835 68.868 -0.046 0.000 0.959 37 T HN 0.303 nan 8.240 nan 0.000 0.525 38 Q N 1.265 120.912 119.800 -0.255 0.000 2.169 38 Q HA 0.345 4.694 4.340 0.015 0.000 0.234 38 Q C 0.090 175.857 176.000 -0.388 0.000 0.980 38 Q CA -0.655 54.899 55.803 -0.415 0.000 0.941 38 Q CB 0.869 29.084 28.738 -0.872 0.000 1.199 38 Q HN 0.182 nan 8.270 nan 0.000 0.496 39 D N 0.014 120.208 120.400 -0.342 0.000 2.340 39 D HA 0.068 4.718 4.640 0.015 0.000 0.220 39 D C -0.069 176.185 176.300 -0.076 0.000 1.039 39 D CA 0.547 54.462 54.000 -0.142 0.000 0.866 39 D CB 0.086 40.878 40.800 -0.013 0.000 0.913 39 D HN 0.361 nan 8.370 nan 0.000 0.523 40 Y N -1.243 119.040 120.300 -0.029 0.000 2.562 40 Y HA 0.636 5.195 4.550 0.015 0.000 0.343 40 Y C -2.754 173.139 175.900 -0.012 0.000 1.025 40 Y CA -3.356 54.731 58.100 -0.021 0.000 1.082 40 Y CB 0.326 38.769 38.460 -0.028 0.000 1.264 40 Y HN -0.318 nan 8.280 nan 0.000 0.478 41 P HA 0.207 nan 4.420 nan 0.000 0.272 41 P C -0.675 176.721 177.300 0.159 0.000 1.223 41 P CA -0.126 63.024 63.100 0.083 0.000 0.784 41 P CB 2.009 33.751 31.700 0.069 0.000 0.923 42 V N 0.240 120.192 119.914 0.063 0.000 3.074 42 V HA 0.555 4.684 4.120 0.015 0.000 0.314 42 V C -0.400 175.672 176.094 -0.036 0.000 1.117 42 V CA -1.320 61.017 62.300 0.062 0.000 1.014 42 V CB 1.736 33.593 31.823 0.055 0.000 1.057 42 V HN 0.285 nan 8.190 nan 0.000 0.438 43 L N 3.132 124.331 121.223 -0.040 0.000 2.292 43 L HA 0.493 4.843 4.340 0.015 0.000 0.284 43 L C -0.522 176.237 176.870 -0.186 0.000 1.065 43 L CA -0.523 54.246 54.840 -0.120 0.000 0.806 43 L CB 1.362 43.390 42.059 -0.052 0.000 1.175 43 L HN 0.490 nan 8.230 nan 0.000 0.431 44 I N 3.994 124.318 120.570 -0.411 0.000 2.304 44 I HA 0.227 4.406 4.170 0.015 0.000 0.291 44 I C 0.007 175.995 176.117 -0.215 0.000 1.018 44 I CA -0.013 61.044 61.300 -0.404 0.000 1.260 44 I CB 1.333 38.874 38.000 -0.766 0.000 1.390 44 I HN 0.700 nan 8.210 nan 0.000 0.475 45 Q N 4.977 124.743 119.800 -0.058 0.000 2.333 45 Q HA 0.468 4.818 4.340 0.015 0.000 0.265 45 Q C -1.275 174.763 176.000 0.062 0.000 0.989 45 Q CA -0.327 55.489 55.803 0.023 0.000 0.842 45 Q CB 1.458 30.212 28.738 0.027 0.000 1.262 45 Q HN 0.655 nan 8.270 nan 0.000 0.451 46 S N 3.536 119.290 115.700 0.091 0.000 2.502 46 S HA 0.670 5.150 4.470 0.015 0.000 0.304 46 S C -0.982 173.657 174.600 0.066 0.000 1.097 46 S CA -0.666 57.594 58.200 0.101 0.000 1.045 46 S CB 1.431 64.712 63.200 0.136 0.000 1.019 46 S HN 0.608 nan 8.310 nan 0.000 0.481 47 R N 1.545 122.075 120.500 0.050 0.000 2.651 47 R HA 0.566 4.916 4.340 0.015 0.000 0.278 47 R C -1.305 174.933 176.300 -0.103 0.000 1.010 47 R CA -0.511 55.545 56.100 -0.074 0.000 0.896 47 R CB 1.706 31.927 30.300 -0.131 0.000 1.211 47 R HN 0.527 nan 8.270 nan 0.000 0.456 48 I N 2.779 123.221 120.570 -0.213 0.000 2.412 48 I HA 0.400 4.579 4.170 0.015 0.000 0.296 48 I C -0.952 174.971 176.117 -0.323 0.000 0.987 48 I CA -0.700 60.524 61.300 -0.126 0.000 1.180 48 I CB 1.198 39.178 38.000 -0.034 0.000 1.340 48 I HN 0.471 nan 8.210 nan 0.000 0.455 49 Y N 3.008 123.384 120.300 0.127 0.000 2.524 49 Y HA 0.334 4.893 4.550 0.015 0.000 0.344 49 Y C 0.055 176.060 175.900 0.175 0.000 1.012 49 Y CA -1.027 57.155 58.100 0.136 0.000 1.068 49 Y CB 1.281 39.813 38.460 0.120 0.000 1.249 49 Y HN 0.455 nan 8.280 nan 0.000 0.468 50 D N 1.003 121.590 120.400 0.311 0.000 2.344 50 D HA -0.011 4.638 4.640 0.015 0.000 0.244 50 D C 0.977 177.462 176.300 0.309 0.000 1.134 50 D CA -0.088 54.060 54.000 0.248 0.000 0.930 50 D CB 1.139 42.051 40.800 0.187 0.000 1.175 50 D HN 0.828 nan 8.370 nan 0.000 0.437 51 E N 1.221 121.576 120.200 0.259 0.000 2.208 51 E HA -0.323 4.036 4.350 0.015 0.000 0.202 51 E C 1.118 177.922 176.600 0.341 0.000 1.014 51 E CA 1.715 58.304 56.400 0.315 0.000 0.819 51 E CB -0.057 29.770 29.700 0.211 0.000 0.735 51 E HN 0.465 nan 8.360 nan 0.000 0.469 52 N N -0.011 118.838 118.700 0.249 0.000 2.626 52 N HA -0.140 4.609 4.740 0.015 0.000 0.193 52 N C 0.633 176.224 175.510 0.135 0.000 1.213 52 N CA 1.717 54.882 53.050 0.192 0.000 0.914 52 N CB -0.136 38.440 38.487 0.149 0.000 0.994 52 N HN 0.331 nan 8.380 nan 0.000 0.447 53 K N -3.690 116.786 120.400 0.125 0.000 3.470 53 K HA -0.056 4.273 4.320 0.015 0.000 0.305 53 K C 0.307 176.891 176.600 -0.026 0.000 1.363 53 K CA 1.928 58.188 56.287 -0.044 0.000 0.927 53 K CB -2.763 nan 32.500 nan 0.000 1.355 53 K HN 1.199 nan 8.250 nan 0.000 0.466 61 F N 2.091 122.031 119.950 -0.017 0.000 2.438 61 F HA 0.502 5.039 4.527 0.015 0.000 0.356 61 F C 0.646 176.413 175.800 -0.055 0.000 1.099 61 F CA -0.558 57.392 58.000 -0.083 0.000 1.185 61 F CB 1.497 40.412 39.000 -0.141 0.000 1.115 61 F HN -0.185 nan 8.300 nan 0.000 0.526 62 V N 5.443 125.428 119.914 0.118 0.000 2.604 62 V HA 0.725 4.854 4.120 0.015 0.000 0.305 62 V C -1.211 174.939 176.094 0.093 0.000 1.043 62 V CA -0.674 61.671 62.300 0.075 0.000 0.888 62 V CB 1.965 33.807 31.823 0.031 0.000 0.995 62 V HN 0.453 nan 8.190 nan 0.000 0.429 63 V N 5.281 125.238 119.914 0.071 0.000 2.370 63 V HA 0.585 4.714 4.120 0.015 0.000 0.283 63 V C 0.168 176.297 176.094 0.059 0.000 1.023 63 V CA -0.271 62.072 62.300 0.072 0.000 0.857 63 V CB 1.426 33.293 31.823 0.074 0.000 0.985 63 V HN 0.958 nan 8.190 nan 0.000 0.443 64 T N 7.224 121.803 114.554 0.042 0.000 2.812 64 T HA 0.536 4.895 4.350 0.015 0.000 0.282 64 T C -2.752 171.924 174.700 -0.040 0.000 0.990 64 T CA -1.136 60.971 62.100 0.012 0.000 0.960 64 T CB 2.206 71.075 68.868 0.002 0.000 0.948 64 T HN 0.464 nan 8.240 nan 0.000 0.438 65 P HA 0.321 nan 4.420 nan 0.000 0.282 65 P C -1.976 175.406 177.300 0.137 0.000 1.249 65 P CA -1.865 61.240 63.100 0.009 0.000 0.806 65 P CB 0.538 32.215 31.700 -0.037 0.000 0.984 66 P HA 0.049 nan 4.420 nan 0.000 0.229 66 P C -0.145 177.251 177.300 0.160 0.000 1.160 66 P CA 0.937 64.111 63.100 0.124 0.000 0.777 66 P CB 0.407 32.151 31.700 0.072 0.000 0.814 67 L N 0.049 121.401 121.223 0.215 0.000 2.588 67 L HA 0.534 4.883 4.340 0.015 0.000 0.263 67 L C -1.404 175.659 176.870 0.320 0.000 0.935 67 L CA -1.095 53.856 54.840 0.185 0.000 0.891 67 L CB 1.445 43.562 42.059 0.096 0.000 1.318 67 L HN -0.020 nan 8.230 nan 0.000 0.409 68 F N 1.891 121.860 119.950 0.032 0.000 2.741 68 F HA 0.619 5.155 4.527 0.015 0.000 0.311 68 F C -1.207 174.614 175.800 0.034 0.000 1.149 68 F CA -1.105 56.913 58.000 0.030 0.000 0.930 68 F CB 1.262 40.279 39.000 0.027 0.000 1.312 68 F HN 0.527 nan 8.300 nan 0.000 0.450 69 R N 2.093 122.643 120.500 0.084 0.000 2.357 69 R HA 0.695 5.045 4.340 0.015 0.000 0.296 69 R C -1.902 174.408 176.300 0.017 0.000 1.052 69 R CA -0.718 55.373 56.100 -0.015 0.000 0.988 69 R CB 1.348 31.683 30.300 0.060 0.000 1.025 69 R HN 0.807 nan 8.270 nan 0.000 0.469 70 L N 4.452 125.626 121.223 -0.082 0.000 2.404 70 L HA 0.386 4.736 4.340 0.015 0.000 0.272 70 L C -1.234 175.634 176.870 -0.003 0.000 0.980 70 L CA -0.494 54.344 54.840 -0.003 0.000 0.836 70 L CB 1.629 43.643 42.059 -0.075 0.000 1.238 70 L HN 0.665 nan 8.230 nan 0.000 0.408 71 D N 3.036 123.451 120.400 0.026 0.000 2.358 71 D HA 0.406 5.055 4.640 0.015 0.000 0.244 71 D C 0.083 176.368 176.300 -0.024 0.000 1.163 71 D CA 0.214 54.220 54.000 0.009 0.000 0.945 71 D CB 1.276 42.089 40.800 0.023 0.000 1.152 71 D HN 0.780 nan 8.370 nan 0.000 0.451 72 A N 1.669 124.463 122.820 -0.043 0.000 2.591 72 A HA -0.045 4.284 4.320 0.015 0.000 0.244 72 A C 0.751 178.298 177.584 -0.061 0.000 1.031 72 A CA 0.247 52.231 52.037 -0.088 0.000 0.767 72 A CB -0.074 18.884 19.000 -0.071 0.000 0.942 72 A HN 0.580 nan 8.150 nan 0.000 0.514 73 K N -0.358 119.994 120.400 -0.079 0.000 3.472 73 K HA -0.144 4.185 4.320 0.015 0.000 0.315 73 K C -0.052 176.534 176.600 -0.023 0.000 1.320 73 K CA 1.537 57.794 56.287 -0.050 0.000 0.962 73 K CB -1.652 30.825 32.500 -0.039 0.000 1.251 73 K HN 0.879 nan 8.250 nan 0.000 0.443 74 Q N 0.524 120.317 119.800 -0.012 0.000 2.205 74 Q HA 0.411 4.760 4.340 0.015 0.000 0.249 74 Q C -0.034 175.985 176.000 0.032 0.000 0.948 74 Q CA -0.271 55.542 55.803 0.016 0.000 0.895 74 Q CB 1.552 30.310 28.738 0.033 0.000 1.249 74 Q HN 0.284 nan 8.270 nan 0.000 0.458 75 Q N 1.190 121.018 119.800 0.046 0.000 2.365 75 Q HA 0.445 4.794 4.340 0.015 0.000 0.269 75 Q C -1.164 174.889 176.000 0.087 0.000 1.061 75 Q CA -0.431 55.410 55.803 0.063 0.000 0.816 75 Q CB 1.544 30.305 28.738 0.039 0.000 1.325 75 Q HN 0.511 nan 8.270 nan 0.000 0.446 76 N N 0.290 119.067 118.700 0.129 0.000 2.697 76 N HA 0.462 5.211 4.740 0.015 0.000 0.272 76 N C -1.659 173.890 175.510 0.065 0.000 1.381 76 N CA -0.417 52.690 53.050 0.094 0.000 0.797 76 N CB 2.616 41.186 38.487 0.139 0.000 1.523 76 N HN 0.482 nan 8.380 nan 0.000 0.518 77 S N 0.330 116.022 115.700 -0.014 0.000 2.509 77 S HA 0.629 5.109 4.470 0.015 0.000 0.297 77 S C -0.352 174.211 174.600 -0.062 0.000 1.118 77 S CA -0.598 57.593 58.200 -0.015 0.000 1.074 77 S CB 0.784 63.968 63.200 -0.026 0.000 1.038 77 S HN 0.280 nan 8.310 nan 0.000 0.498 78 L N 2.522 123.746 121.223 0.001 0.000 2.331 78 L HA 0.612 4.962 4.340 0.015 0.000 0.275 78 L C 0.201 177.081 176.870 0.015 0.000 1.022 78 L CA -0.776 54.065 54.840 0.003 0.000 0.812 78 L CB 1.399 43.506 42.059 0.081 0.000 1.257 78 L HN 0.486 nan 8.230 nan 0.000 0.435 79 R N 2.541 123.049 120.500 0.014 0.000 2.346 79 R HA 0.616 4.965 4.340 0.015 0.000 0.311 79 R C -1.178 175.173 176.300 0.085 0.000 0.983 79 R CA -0.431 55.697 56.100 0.046 0.000 0.880 79 R CB 1.020 31.337 30.300 0.029 0.000 1.100 79 R HN 0.569 nan 8.270 nan 0.000 0.453 80 I N 3.985 124.638 120.570 0.138 0.000 2.330 80 I HA 0.414 4.594 4.170 0.015 0.000 0.289 80 I C -0.363 175.941 176.117 0.313 0.000 1.001 80 I CA -0.464 60.955 61.300 0.198 0.000 1.193 80 I CB 1.850 39.958 38.000 0.180 0.000 1.345 80 I HN 0.690 nan 8.210 nan 0.000 0.461 81 A N 6.238 129.204 122.820 0.244 0.000 2.355 81 A HA 0.519 4.848 4.320 0.015 0.000 0.317 81 A C -0.735 176.870 177.584 0.034 0.000 1.094 81 A CA -0.578 51.582 52.037 0.205 0.000 0.764 81 A CB 1.517 20.579 19.000 0.104 0.000 1.230 81 A HN 0.690 nan 8.150 nan 0.000 0.448 82 Q N 1.596 121.351 119.800 -0.075 0.000 2.296 82 Q HA 0.568 4.917 4.340 0.015 0.000 0.257 82 Q C -0.535 175.338 176.000 -0.211 0.000 0.942 82 Q CA -0.408 55.088 55.803 -0.512 0.000 0.939 82 Q CB 1.075 29.477 28.738 -0.561 0.000 1.198 82 Q HN 0.857 nan 8.270 nan 0.000 0.429 83 A N 4.184 126.866 122.820 -0.229 0.000 2.394 83 A HA 0.666 4.995 4.320 0.015 0.000 0.333 83 A C 0.519 178.033 177.584 -0.117 0.000 1.397 83 A CA 0.306 52.272 52.037 -0.117 0.000 0.884 83 A CB 0.255 19.211 19.000 -0.073 0.000 1.147 83 A HN 1.090 nan 8.150 nan 0.000 0.505 84 G N 1.949 110.699 108.800 -0.083 0.000 2.550 84 G HA2 0.380 4.349 3.960 0.015 0.000 0.277 84 G HA3 0.380 4.349 3.960 0.015 0.000 0.277 84 G C 1.350 176.214 174.900 -0.059 0.000 1.190 84 G CA 0.606 45.671 45.100 -0.058 0.000 0.971 84 G HN 2.992 nan 8.290 nan 0.000 0.559 85 G N -3.028 105.725 108.800 -0.078 0.000 2.819 85 G HA2 0.339 4.308 3.960 0.015 0.000 0.682 85 G HA3 0.339 4.308 3.960 0.015 0.000 0.682 85 G C -0.465 174.350 174.900 -0.143 0.000 1.481 85 G CA 0.280 45.296 45.100 -0.140 0.000 0.904 85 G HN 2.003 nan 8.290 nan 0.000 0.563 86 V N 0.957 120.649 119.914 -0.371 0.000 2.638 86 V HA 0.791 4.920 4.120 0.015 0.000 0.306 86 V C -0.502 175.253 176.094 -0.565 0.000 1.052 86 V CA -0.549 61.596 62.300 -0.258 0.000 0.885 86 V CB 1.688 33.413 31.823 -0.164 0.000 0.999 86 V HN 0.754 nan 8.190 nan 0.000 0.424 87 F N 4.659 124.616 119.950 0.011 0.000 2.576 87 F HA 0.685 5.221 4.527 0.015 0.000 0.313 87 F C -2.002 173.807 175.800 0.016 0.000 1.078 87 F CA -2.078 55.938 58.000 0.027 0.000 0.921 87 F CB 2.107 41.138 39.000 0.052 0.000 1.232 87 F HN 0.325 nan 8.300 nan 0.000 0.459 88 P HA 0.250 nan 4.420 nan 0.000 0.272 88 P C -0.269 177.085 177.300 0.090 0.000 1.223 88 P CA -0.273 62.881 63.100 0.090 0.000 0.784 88 P CB 1.221 32.956 31.700 0.060 0.000 0.923 89 R N 0.596 121.119 120.500 0.039 0.000 2.397 89 R HA 0.037 4.386 4.340 0.015 0.000 0.241 89 R C 0.739 177.020 176.300 -0.031 0.000 0.914 89 R CA 0.302 56.412 56.100 0.018 0.000 1.071 89 R CB 0.189 30.501 30.300 0.020 0.000 1.116 89 R HN 0.553 nan 8.270 nan 0.000 0.524 90 D N 0.772 121.142 120.400 -0.050 0.000 2.398 90 D HA -0.006 4.643 4.640 0.015 0.000 0.210 90 D C 0.002 176.208 176.300 -0.156 0.000 1.094 90 D CA 0.043 53.985 54.000 -0.097 0.000 0.839 90 D CB 0.299 41.049 40.800 -0.083 0.000 0.963 90 D HN 0.161 nan 8.370 nan 0.000 0.506 91 K N -0.732 119.589 120.400 -0.133 0.000 2.575 91 K HA 0.377 4.706 4.320 0.015 0.000 0.279 91 K C -0.889 175.651 176.600 -0.099 0.000 0.969 91 K CA -0.839 55.338 56.287 -0.182 0.000 0.868 91 K CB 1.673 34.073 32.500 -0.166 0.000 1.457 91 K HN -0.232 nan 8.250 nan 0.000 0.426 92 E N 0.922 121.069 120.200 -0.089 0.000 2.390 92 E HA 0.175 4.534 4.350 0.015 0.000 0.261 92 E C -0.591 176.132 176.600 0.204 0.000 1.076 92 E CA -0.166 56.278 56.400 0.075 0.000 0.905 92 E CB 1.252 31.091 29.700 0.231 0.000 0.984 92 E HN 0.438 nan 8.360 nan 0.000 0.427 93 S N 1.036 116.832 115.700 0.160 0.000 2.578 93 S HA 0.483 4.962 4.470 0.015 0.000 0.301 93 S C -1.062 173.483 174.600 -0.092 0.000 1.091 93 S CA -0.741 57.559 58.200 0.167 0.000 1.032 93 S CB 1.141 64.471 63.200 0.217 0.000 1.064 93 S HN 0.307 nan 8.310 nan 0.000 0.508 94 L N 3.042 124.130 121.223 -0.226 0.000 2.325 94 L HA 0.645 4.995 4.340 0.015 0.000 0.281 94 L C -0.931 175.730 176.870 -0.348 0.000 1.004 94 L CA -0.128 54.350 54.840 -0.602 0.000 0.823 94 L CB 0.776 42.185 42.059 -1.084 0.000 1.236 94 L HN 0.424 nan 8.230 nan 0.000 0.415 95 K N 3.371 123.528 120.400 -0.405 0.000 2.331 95 K HA 0.533 4.862 4.320 0.015 0.000 0.238 95 K C -1.643 174.754 176.600 -0.340 0.000 1.058 95 K CA -0.391 55.757 56.287 -0.232 0.000 0.871 95 K CB 1.472 33.857 32.500 -0.192 0.000 1.292 95 K HN 0.574 nan 8.250 nan 0.000 0.470 96 W N 1.041 122.316 121.300 -0.040 0.000 2.739 96 W HA 0.418 5.087 4.660 0.015 0.000 0.331 96 W C -0.683 175.863 176.519 0.045 0.000 1.049 96 W CA -0.761 56.586 57.345 0.003 0.000 1.234 96 W CB 1.200 30.700 29.460 0.066 0.000 1.404 96 W HN 0.249 nan 8.180 nan 0.000 0.477 97 L N 4.586 125.959 121.223 0.250 0.000 2.272 97 L HA 0.684 5.033 4.340 0.015 0.000 0.289 97 L C -0.942 176.067 176.870 0.231 0.000 1.032 97 L CA -0.346 54.598 54.840 0.174 0.000 0.810 97 L CB 0.427 42.530 42.059 0.073 0.000 1.205 97 L HN 0.464 nan 8.230 nan 0.000 0.422 98 c N 4.721 123.463 118.600 0.237 0.000 2.345 98 c HA 0.688 5.267 4.570 0.015 0.000 0.323 98 c C -0.270 173.912 174.090 0.153 0.000 1.276 98 c CA -0.913 55.542 56.329 0.209 0.000 1.543 98 c CB 1.236 43.915 42.510 0.282 0.000 2.211 98 c HN 0.594 nan 8.230 nan 0.000 0.493 99 V N 4.191 124.174 119.914 0.115 0.000 2.350 99 V HA 0.434 4.563 4.120 0.015 0.000 0.285 99 V C -0.016 176.117 176.094 0.066 0.000 1.014 99 V CA -0.484 61.870 62.300 0.090 0.000 0.831 99 V CB 1.238 33.113 31.823 0.087 0.000 1.000 99 V HN 0.816 nan 8.190 nan 0.000 0.433 100 K N 3.460 123.892 120.400 0.054 0.000 2.206 100 K HA 0.683 5.013 4.320 0.015 0.000 0.264 100 K C 0.223 176.835 176.600 0.021 0.000 0.967 100 K CA -0.470 55.842 56.287 0.042 0.000 0.844 100 K CB 1.694 34.223 32.500 0.048 0.000 1.099 100 K HN 0.821 nan 8.250 nan 0.000 0.441 101 G N 5.194 114.018 108.800 0.040 0.000 2.404 101 G HA2 0.360 4.329 3.960 0.015 0.000 0.316 101 G HA3 0.360 4.329 3.960 0.015 0.000 0.316 101 G C -0.356 174.596 174.900 0.087 0.000 1.074 101 G CA -0.650 44.480 45.100 0.050 0.000 0.989 101 G HN 0.606 nan 8.290 nan 0.000 0.430 102 I N 4.667 125.271 120.570 0.057 0.000 2.301 102 I HA 0.211 4.390 4.170 0.015 0.000 0.292 102 I C -2.007 174.176 176.117 0.110 0.000 1.046 102 I CA -1.989 59.353 61.300 0.069 0.000 1.282 102 I CB 1.893 39.911 38.000 0.031 0.000 1.409 102 I HN 0.264 nan 8.210 nan 0.000 0.484 103 P HA 0.265 nan 4.420 nan 0.000 0.274 103 P C -2.483 174.842 177.300 0.040 0.000 1.256 103 P CA -1.328 61.858 63.100 0.142 0.000 0.795 103 P CB -0.263 31.485 31.700 0.080 0.000 1.038 104 P HA 0.176 nan 4.420 nan 0.000 0.269 104 P C -0.258 177.018 177.300 -0.040 0.000 1.209 104 P CA 0.025 63.116 63.100 -0.015 0.000 0.776 104 P CB -0.165 31.524 31.700 -0.018 0.000 0.876 105 K N 1.880 122.267 120.400 -0.022 0.000 2.448 105 K HA 0.281 4.611 4.320 0.015 0.000 0.278 105 K C 0.197 176.776 176.600 -0.035 0.000 1.009 105 K CA 0.428 56.700 56.287 -0.025 0.000 0.995 105 K CB -0.382 32.108 32.500 -0.017 0.000 0.917 105 K HN 0.701 nan 8.250 nan 0.000 0.481 123 D N 0.429 120.829 120.400 -0.001 0.000 2.349 123 D HA 0.421 5.070 4.640 0.015 0.000 0.214 123 D C 1.454 177.754 176.300 -0.001 0.000 1.063 123 D CA 1.430 55.430 54.000 -0.001 0.000 0.847 123 D CB 0.143 40.942 40.800 -0.001 0.000 0.933 123 D HN 0.408 nan 8.370 nan 0.000 0.513 124 K N -0.219 120.181 120.400 -0.000 0.000 2.511 124 K HA 0.327 4.656 4.320 0.015 0.000 0.209 124 K C 0.287 176.887 176.600 0.000 0.000 1.301 124 K CA 0.339 56.627 56.287 0.000 0.000 0.967 124 K CB 0.546 33.046 32.500 0.000 0.000 1.109 124 K HN 0.286 nan 8.250 nan 0.000 0.561 125 D N -0.945 119.456 120.400 0.001 0.000 2.392 125 D HA 0.478 5.127 4.640 0.015 0.000 0.246 125 D C -0.944 175.356 176.300 0.000 0.000 1.013 125 D CA -0.757 53.243 54.000 0.001 0.000 0.993 125 D CB 2.114 42.915 40.800 0.002 0.000 1.219 125 D HN -0.081 nan 8.370 nan 0.000 0.538 126 V N 1.097 121.012 119.914 0.001 0.000 2.294 126 V HA 0.487 4.616 4.120 0.015 0.000 0.272 126 V C 0.607 176.702 176.094 0.001 0.000 1.027 126 V CA -0.546 61.754 62.300 -0.000 0.000 0.823 126 V CB 1.002 32.825 31.823 -0.000 0.000 1.030 126 V HN 0.558 nan 8.190 nan 0.000 0.457 127 G N 3.981 112.781 108.800 -0.000 0.000 2.372 127 G HA2 0.541 4.510 3.960 0.015 0.000 0.283 127 G HA3 0.541 4.510 3.960 0.015 0.000 0.283 127 G C -0.805 174.095 174.900 -0.001 0.000 1.177 127 G CA -0.253 44.847 45.100 0.001 0.000 0.842 127 G HN 0.501 nan 8.290 nan 0.000 0.503 128 V N 1.038 120.953 119.914 0.003 0.000 2.487 128 V HA 0.760 4.890 4.120 0.015 0.000 0.298 128 V C -0.297 175.799 176.094 0.002 0.000 1.028 128 V CA -0.510 61.790 62.300 0.000 0.000 0.860 128 V CB 0.927 32.754 31.823 0.006 0.000 0.991 128 V HN 0.857 nan 8.190 nan 0.000 0.427 129 F N 4.091 124.034 119.950 -0.012 0.000 2.553 129 F HA 0.845 5.382 4.527 0.015 0.000 0.335 129 F C -0.926 174.846 175.800 -0.047 0.000 1.148 129 F CA -0.907 57.084 58.000 -0.014 0.000 0.963 129 F CB 1.659 40.649 39.000 -0.017 0.000 1.217 129 F HN 0.532 nan 8.300 nan 0.000 0.441 130 V N 2.961 122.845 119.914 -0.049 0.000 2.588 130 V HA 0.770 4.899 4.120 0.015 0.000 0.304 130 V C -0.899 175.095 176.094 -0.168 0.000 1.042 130 V CA -0.726 61.468 62.300 -0.176 0.000 0.877 130 V CB 1.843 33.526 31.823 -0.234 0.000 0.996 130 V HN 1.137 nan 8.190 nan 0.000 0.425 131 Q N 4.485 124.124 119.800 -0.269 0.000 2.312 131 Q HA 0.672 5.021 4.340 0.015 0.000 0.263 131 Q C -1.673 174.078 176.000 -0.416 0.000 0.995 131 Q CA -0.220 55.497 55.803 -0.142 0.000 0.853 131 Q CB 1.808 30.515 28.738 -0.050 0.000 1.300 131 Q HN 0.673 nan 8.270 nan 0.000 0.448 132 F N 1.023 120.826 119.950 -0.245 0.000 2.572 132 F HA 0.932 5.468 4.527 0.015 0.000 0.342 132 F C -0.148 175.376 175.800 -0.461 0.000 1.064 132 F CA -0.734 56.972 58.000 -0.491 0.000 1.008 132 F CB 2.055 40.559 39.000 -0.825 0.000 1.303 132 F HN 0.588 nan 8.300 nan 0.000 0.492 133 A N 1.059 123.798 122.820 -0.134 0.000 2.513 133 A HA 0.670 4.999 4.320 0.015 0.000 0.296 133 A C -1.342 176.227 177.584 -0.025 0.000 1.052 133 A CA -0.510 51.500 52.037 -0.044 0.000 0.714 133 A CB 0.744 19.752 19.000 0.013 0.000 1.279 133 A HN 0.641 nan 8.150 nan 0.000 0.397 134 I N 2.040 122.621 120.570 0.019 0.000 2.395 134 I HA 0.230 4.409 4.170 0.015 0.000 0.289 134 I C 0.034 176.171 176.117 0.032 0.000 1.023 134 I CA -0.392 60.922 61.300 0.024 0.000 1.350 134 I CB 1.329 39.361 38.000 0.054 0.000 1.409 134 I HN 0.639 nan 8.210 nan 0.000 0.507 135 N N 5.710 124.421 118.700 0.018 0.000 2.564 135 N HA 0.163 4.913 4.740 0.015 0.000 0.248 135 N C -0.985 174.539 175.510 0.022 0.000 0.986 135 N CA -0.454 52.610 53.050 0.024 0.000 0.921 135 N CB 0.522 39.012 38.487 0.006 0.000 1.136 135 N HN 0.420 nan 8.380 nan 0.000 0.509 136 N N 3.099 121.826 118.700 0.044 0.000 2.422 136 N HA 0.300 5.049 4.740 0.015 0.000 0.266 136 N C -1.285 174.273 175.510 0.080 0.000 1.007 136 N CA -0.182 52.899 53.050 0.052 0.000 0.941 136 N CB 0.352 38.873 38.487 0.056 0.000 1.115 136 N HN 0.360 nan 8.380 nan 0.000 0.492 137 c N 5.120 123.773 118.600 0.089 0.000 2.379 137 c HA 0.683 5.262 4.570 0.015 0.000 0.323 137 c C 0.380 174.657 174.090 0.311 0.000 1.262 137 c CA -0.938 55.494 56.329 0.173 0.000 1.581 137 c CB -0.546 41.999 42.510 0.059 0.000 2.221 137 c HN 0.707 nan 8.230 nan 0.000 0.497 138 I N -0.541 120.237 120.570 0.347 0.000 2.934 138 I HA 0.616 4.795 4.170 0.015 0.000 0.306 138 I C -0.706 175.448 176.117 0.062 0.000 1.110 138 I CA -0.876 60.564 61.300 0.233 0.000 1.019 138 I CB 1.428 39.480 38.000 0.085 0.000 1.227 138 I HN 0.441 nan 8.210 nan 0.000 0.434 139 K N 3.202 123.421 120.400 -0.301 0.000 2.368 139 K HA 0.360 4.689 4.320 0.015 0.000 0.282 139 K C -0.913 175.426 176.600 -0.435 0.000 1.035 139 K CA -0.397 55.463 56.287 -0.712 0.000 0.973 139 K CB 1.115 33.134 32.500 -0.800 0.000 0.957 139 K HN 0.465 nan 8.250 nan 0.000 0.474 140 L N 5.562 126.494 121.223 -0.486 0.000 2.295 140 L HA 0.303 4.652 4.340 0.015 0.000 0.281 140 L C -1.388 175.215 176.870 -0.446 0.000 1.018 140 L CA -0.236 54.370 54.840 -0.390 0.000 0.841 140 L CB 0.595 42.406 42.059 -0.414 0.000 1.218 140 L HN 0.502 nan 8.230 nan 0.000 0.424 141 L N 6.254 127.275 121.223 -0.337 0.000 2.259 141 L HA 0.430 4.780 4.340 0.015 0.000 0.288 141 L C -0.401 176.373 176.870 -0.160 0.000 1.051 141 L CA -0.713 53.958 54.840 -0.282 0.000 0.824 141 L CB 1.345 43.281 42.059 -0.206 0.000 1.206 141 L HN 0.307 nan 8.230 nan 0.000 0.429 142 V N 4.286 124.084 119.914 -0.193 0.000 2.408 142 V HA 0.284 4.413 4.120 0.015 0.000 0.267 142 V C 0.354 176.422 176.094 -0.044 0.000 1.047 142 V CA -0.383 61.827 62.300 -0.149 0.000 0.937 142 V CB 1.010 32.597 31.823 -0.393 0.000 0.999 142 V HN 0.683 nan 8.190 nan 0.000 0.472 143 R N 6.778 127.294 120.500 0.026 0.000 2.388 143 R HA 0.431 4.781 4.340 0.015 0.000 0.314 143 R C -2.854 173.477 176.300 0.050 0.000 0.959 143 R CA -1.966 54.168 56.100 0.057 0.000 0.851 143 R CB 1.939 32.307 30.300 0.114 0.000 1.168 143 R HN 0.416 nan 8.270 nan 0.000 0.472 144 P HA 0.027 nan 4.420 nan 0.000 0.265 144 P C -0.266 177.057 177.300 0.039 0.000 1.193 144 P CA -0.119 63.001 63.100 0.032 0.000 0.765 144 P CB 0.677 32.383 31.700 0.010 0.000 0.823 145 N N 2.001 120.725 118.700 0.039 0.000 2.348 145 N HA -0.151 4.599 4.740 0.015 0.000 0.185 145 N C 1.078 176.610 175.510 0.037 0.000 1.019 145 N CA 1.156 54.230 53.050 0.040 0.000 0.880 145 N CB -0.302 38.203 38.487 0.030 0.000 0.965 145 N HN 0.520 nan 8.380 nan 0.000 0.437 146 E N 0.214 120.428 120.200 0.022 0.000 2.333 146 E HA 0.017 4.376 4.350 0.015 0.000 0.198 146 E C 0.262 176.863 176.600 0.002 0.000 1.007 146 E CA 0.263 56.669 56.400 0.010 0.000 0.845 146 E CB 0.032 29.730 29.700 -0.004 0.000 0.766 146 E HN 0.360 nan 8.360 nan 0.000 0.507 147 L N 1.464 122.686 121.223 -0.001 0.000 2.397 147 L HA 0.216 4.565 4.340 0.015 0.000 0.271 147 L C 0.342 177.284 176.870 0.120 0.000 1.148 147 L CA -0.195 54.630 54.840 -0.025 0.000 0.825 147 L CB 0.722 42.688 42.059 -0.154 0.000 1.117 147 L HN -0.086 nan 8.230 nan 0.000 0.456 148 K N 2.070 122.568 120.400 0.163 0.000 2.206 148 K HA 0.641 4.970 4.320 0.015 0.000 0.264 148 K C 0.304 177.172 176.600 0.447 0.000 0.967 148 K CA -0.207 56.224 56.287 0.240 0.000 0.844 148 K CB 1.867 34.472 32.500 0.175 0.000 1.099 148 K HN 0.836 nan 8.250 nan 0.000 0.441 149 G N 1.448 110.447 108.800 0.332 0.000 2.632 149 G HA2 -0.253 3.716 3.960 0.015 0.000 0.224 149 G HA3 -0.253 3.716 3.960 0.015 0.000 0.224 149 G C -0.379 174.628 174.900 0.179 0.000 1.341 149 G CA -0.192 45.063 45.100 0.259 0.000 0.880 149 G HN 0.846 nan 8.290 nan 0.000 0.566 150 T N -2.963 111.531 114.554 -0.099 0.000 2.883 150 T HA 0.748 5.107 4.350 0.015 0.000 0.296 150 T C -1.894 172.429 174.700 -0.628 0.000 1.117 150 T CA -0.508 61.301 62.100 -0.485 0.000 1.006 150 T CB 2.361 71.087 68.868 -0.237 0.000 1.191 150 T HN 0.359 nan 8.240 nan 0.000 0.508 151 P HA -0.059 nan 4.420 nan 0.000 0.216 151 P C 1.802 179.051 177.300 -0.086 0.000 1.150 151 P CA 1.333 64.224 63.100 -0.347 0.000 0.843 151 P CB -0.350 31.241 31.700 -0.181 0.000 0.787 152 I N -2.493 118.013 120.570 -0.107 0.000 2.454 152 I HA -0.235 3.944 4.170 0.015 0.000 0.254 152 I C 1.690 177.742 176.117 -0.108 0.000 1.156 152 I CA 1.507 62.786 61.300 -0.035 0.000 1.433 152 I CB -1.173 36.810 38.000 -0.028 0.000 1.082 152 I HN -0.032 nan 8.210 nan 0.000 0.432 153 Q N 0.558 120.184 119.800 -0.290 0.000 2.364 153 Q HA -0.039 4.310 4.340 0.015 0.000 0.207 153 Q C 0.977 176.498 176.000 -0.798 0.000 0.970 153 Q CA 1.393 56.845 55.803 -0.584 0.000 0.888 153 Q CB -0.041 28.187 28.738 -0.851 0.000 0.951 153 Q HN 0.663 nan 8.270 nan 0.000 0.469 154 F N -2.169 117.788 119.950 0.012 0.000 2.798 154 F HA 0.358 4.893 4.527 0.014 0.000 0.328 154 F C 1.631 177.452 175.800 0.035 0.000 1.098 154 F CA -0.170 57.853 58.000 0.038 0.000 1.172 154 F CB 0.351 39.420 39.000 0.115 0.000 1.072 154 F HN -0.072 nan 8.300 nan 0.000 0.555 155 A N 0.295 123.193 122.820 0.129 0.000 1.978 155 A HA -0.218 4.111 4.320 0.015 0.000 0.220 155 A C 2.080 179.721 177.584 0.095 0.000 1.170 155 A CA 1.900 54.063 52.037 0.209 0.000 0.636 155 A CB -0.495 18.694 19.000 0.315 0.000 0.810 155 A HN 0.443 nan 8.150 nan 0.000 0.448 156 E N -0.022 119.942 120.200 -0.393 0.000 2.274 156 E HA -0.139 4.221 4.350 0.015 0.000 0.194 156 E C 0.818 177.460 176.600 0.070 0.000 0.996 156 E CA 0.741 56.842 56.400 -0.499 0.000 0.840 156 E CB -0.052 29.243 29.700 -0.675 0.000 0.772 156 E HN 0.559 nan 8.360 nan 0.000 0.491 157 N N 0.406 119.167 118.700 0.101 0.000 2.521 157 N HA -0.012 4.737 4.740 0.015 0.000 0.188 157 N C 0.040 175.579 175.510 0.048 0.000 1.146 157 N CA 0.350 53.466 53.050 0.110 0.000 0.893 157 N CB -0.012 38.559 38.487 0.139 0.000 0.975 157 N HN 0.188 nan 8.380 nan 0.000 0.451 158 L N 1.087 122.328 121.223 0.030 0.000 2.485 158 L HA 0.043 4.393 4.340 0.015 0.000 0.275 158 L C 0.809 177.472 176.870 -0.345 0.000 1.207 158 L CA 0.056 54.713 54.840 -0.306 0.000 0.855 158 L CB 0.348 42.008 42.059 -0.666 0.000 1.114 158 L HN 0.105 nan 8.230 nan 0.000 0.485 159 S N 0.930 116.319 115.700 -0.518 0.000 2.634 159 S HA 0.764 5.243 4.470 0.015 0.000 0.296 159 S C -1.475 172.734 174.600 -0.652 0.000 1.104 159 S CA -0.881 57.117 58.200 -0.338 0.000 0.920 159 S CB 1.687 64.820 63.200 -0.111 0.000 1.111 159 S HN 0.478 nan 8.310 nan 0.000 0.493 160 W N -0.049 121.191 121.300 -0.099 0.000 3.138 160 W HA 0.693 5.361 4.660 0.012 0.000 0.331 160 W C -0.327 176.146 176.519 -0.077 0.000 1.166 160 W CA -0.550 56.722 57.345 -0.122 0.000 1.212 160 W CB 2.025 31.381 29.460 -0.174 0.000 1.399 160 W HN 0.624 nan 8.180 nan 0.000 0.514 161 K N 1.172 121.651 120.400 0.132 0.000 2.508 161 K HA 0.723 5.052 4.320 0.015 0.000 0.260 161 K C -1.583 175.049 176.600 0.052 0.000 0.949 161 K CA -1.041 55.288 56.287 0.070 0.000 0.834 161 K CB 3.055 35.570 32.500 0.023 0.000 1.365 161 K HN 0.234 nan 8.250 nan 0.000 0.437 162 V N 1.885 121.832 119.914 0.056 0.000 2.398 162 V HA 0.350 4.479 4.120 0.015 0.000 0.286 162 V C -0.882 175.239 176.094 0.044 0.000 1.026 162 V CA -0.406 61.926 62.300 0.054 0.000 0.868 162 V CB 1.454 33.341 31.823 0.106 0.000 0.982 162 V HN 0.841 nan 8.190 nan 0.000 0.443 163 D N 2.842 123.257 120.400 0.026 0.000 2.837 163 D HA 0.550 5.199 4.640 0.015 0.000 0.220 163 D C 0.435 176.734 176.300 -0.001 0.000 1.236 163 D CA 0.431 54.438 54.000 0.011 0.000 0.838 163 D CB 1.871 42.669 40.800 -0.003 0.000 1.647 163 D HN 0.910 nan 8.370 nan 0.000 0.486 164 G N 1.821 110.620 108.800 -0.002 0.000 2.366 164 G HA2 0.095 4.064 3.960 0.015 0.000 0.299 164 G HA3 0.095 4.064 3.960 0.015 0.000 0.299 164 G C 1.146 176.045 174.900 -0.002 0.000 1.020 164 G CA 0.984 46.079 45.100 -0.009 0.000 1.026 164 G HN 1.735 nan 8.290 nan 0.000 0.512 165 G N -1.546 107.264 108.800 0.018 0.000 2.186 165 G HA2 -0.318 3.651 3.960 0.015 0.000 0.266 165 G HA3 -0.318 3.651 3.960 0.015 0.000 0.266 165 G C 0.392 175.320 174.900 0.047 0.000 0.982 165 G CA 1.482 46.602 45.100 0.034 0.000 0.670 165 G HN 1.070 nan 8.290 nan 0.000 0.533 166 K N -0.975 119.446 120.400 0.035 0.000 2.340 166 K HA 0.688 5.017 4.320 0.015 0.000 0.244 166 K C -0.787 175.849 176.600 0.059 0.000 0.973 166 K CA -1.218 55.097 56.287 0.046 0.000 0.828 166 K CB 2.295 34.789 32.500 -0.011 0.000 1.226 166 K HN 0.110 nan 8.250 nan 0.000 0.437 167 L N 3.037 124.318 121.223 0.097 0.000 2.265 167 L HA 0.412 4.761 4.340 0.015 0.000 0.288 167 L C -1.096 175.912 176.870 0.231 0.000 1.058 167 L CA 0.026 54.908 54.840 0.070 0.000 0.809 167 L CB 0.349 42.359 42.059 -0.081 0.000 1.179 167 L HN 0.471 nan 8.230 nan 0.000 0.429 168 I N 5.666 126.331 120.570 0.159 0.000 2.362 168 I HA 0.561 4.740 4.170 0.015 0.000 0.289 168 I C 0.096 176.208 176.117 -0.009 0.000 0.994 168 I CA -0.580 60.769 61.300 0.082 0.000 1.158 168 I CB 1.620 39.605 38.000 -0.025 0.000 1.315 168 I HN 0.763 nan 8.210 nan 0.000 0.451 169 A N 5.423 128.150 122.820 -0.154 0.000 2.290 169 A HA 0.565 4.894 4.320 0.015 0.000 0.310 169 A C -0.408 176.904 177.584 -0.453 0.000 1.202 169 A CA -0.400 51.158 52.037 -0.798 0.000 0.837 169 A CB 0.840 19.276 19.000 -0.941 0.000 1.139 169 A HN 0.767 nan 8.150 nan 0.000 0.509 170 E N 1.656 121.549 120.200 -0.512 0.000 2.158 170 E HA 0.362 4.722 4.350 0.015 0.000 0.271 170 E C -0.992 175.429 176.600 -0.298 0.000 0.911 170 E CA -0.566 55.657 56.400 -0.296 0.000 0.767 170 E CB 0.896 30.462 29.700 -0.223 0.000 1.120 170 E HN 0.591 nan 8.360 nan 0.000 0.405 171 N N 5.862 124.447 118.700 -0.192 0.000 2.564 171 N HA 0.266 5.015 4.740 0.015 0.000 0.248 171 N C -2.151 173.288 175.510 -0.119 0.000 0.986 171 N CA -2.353 50.609 53.050 -0.146 0.000 0.921 171 N CB 1.554 39.978 38.487 -0.105 0.000 1.136 171 N HN 0.314 nan 8.380 nan 0.000 0.509 172 P HA 0.004 nan 4.420 nan 0.000 0.241 172 P C 0.145 177.360 177.300 -0.142 0.000 1.191 172 P CA 0.240 63.276 63.100 -0.106 0.000 0.771 172 P CB 0.138 31.791 31.700 -0.078 0.000 0.929 173 S N 1.008 116.628 115.700 -0.133 0.000 2.645 173 S HA 0.292 4.771 4.470 0.015 0.000 0.266 173 S C -1.563 172.878 174.600 -0.265 0.000 1.258 173 S CA -1.165 56.902 58.200 -0.222 0.000 0.990 173 S CB 0.580 63.738 63.200 -0.069 0.000 0.967 173 S HN -0.054 nan 8.310 nan 0.000 0.556 174 P HA 0.223 nan 4.420 nan 0.000 0.253 174 P C -0.650 176.282 177.300 -0.614 0.000 1.260 174 P CA 0.109 62.888 63.100 -0.536 0.000 0.800 174 P CB -0.290 31.025 31.700 -0.641 0.000 1.162 175 F N -0.726 119.148 119.950 -0.126 0.000 2.450 175 F HA 0.349 4.885 4.527 0.015 0.000 0.332 175 F C 0.913 176.653 175.800 -0.099 0.000 1.093 175 F CA -1.374 56.600 58.000 -0.043 0.000 1.003 175 F CB 0.460 39.493 39.000 0.055 0.000 1.151 175 F HN -0.254 nan 8.300 nan 0.000 0.474 176 Y N 3.139 123.501 120.300 0.104 0.000 2.805 176 Y HA 0.001 4.560 4.550 0.016 0.000 0.331 176 Y C 0.532 176.488 175.900 0.093 0.000 1.241 176 Y CA 0.142 58.250 58.100 0.014 0.000 1.546 176 Y CB 0.148 38.511 38.460 -0.161 0.000 1.248 176 Y HN 0.260 nan 8.280 nan 0.000 0.559 177 M N 4.363 124.089 119.600 0.209 0.000 2.365 177 M HA 0.140 4.629 4.480 0.015 0.000 0.350 177 M C -0.621 175.824 176.300 0.240 0.000 1.274 177 M CA -0.173 55.255 55.300 0.212 0.000 1.252 177 M CB -0.217 32.483 32.600 0.167 0.000 1.297 177 M HN 0.586 nan 8.290 nan 0.000 0.438 178 N N 3.677 122.504 118.700 0.212 0.000 2.739 178 N HA 0.268 5.017 4.740 0.015 0.000 0.266 178 N C -0.296 175.334 175.510 0.200 0.000 1.168 178 N CA -0.112 53.049 53.050 0.185 0.000 1.055 178 N CB 0.415 38.962 38.487 0.101 0.000 1.393 178 N HN 0.561 nan 8.380 nan 0.000 0.514 179 I N 0.919 121.636 120.570 0.244 0.000 2.668 179 I HA -0.031 4.149 4.170 0.015 0.000 0.285 179 I C 1.508 177.748 176.117 0.206 0.000 1.168 179 I CA 0.270 61.733 61.300 0.271 0.000 1.424 179 I CB 0.805 39.003 38.000 0.330 0.000 1.377 179 I HN 0.620 nan 8.210 nan 0.000 0.560 180 G N 5.466 114.378 108.800 0.187 0.000 2.850 180 G HA2 0.055 4.025 3.960 0.015 0.000 0.211 180 G HA3 0.055 4.025 3.960 0.015 0.000 0.211 180 G C 0.311 175.281 174.900 0.118 0.000 1.124 180 G CA 0.052 45.233 45.100 0.136 0.000 0.769 180 G HN 0.661 nan 8.290 nan 0.000 0.535 181 E N -0.259 120.024 120.200 0.137 0.000 2.304 181 E HA 0.526 4.885 4.350 0.015 0.000 0.277 181 E C -2.268 174.407 176.600 0.125 0.000 0.898 181 E CA -0.773 55.688 56.400 0.102 0.000 0.764 181 E CB 2.205 31.945 29.700 0.066 0.000 1.216 181 E HN 0.003 nan 8.360 nan 0.000 0.419 182 L N 3.143 124.403 121.223 0.061 0.000 2.438 182 L HA 0.584 4.934 4.340 0.015 0.000 0.270 182 L C -1.605 175.246 176.870 -0.032 0.000 0.972 182 L CA 0.010 54.847 54.840 -0.005 0.000 0.831 182 L CB 2.359 44.331 42.059 -0.145 0.000 1.273 182 L HN 0.553 nan 8.230 nan 0.000 0.405 183 T N 4.882 119.421 114.554 -0.026 0.000 2.879 183 T HA 0.557 4.917 4.350 0.015 0.000 0.290 183 T C -1.521 173.213 174.700 0.058 0.000 0.993 183 T CA -0.209 61.896 62.100 0.008 0.000 0.975 183 T CB 1.147 70.019 68.868 0.008 0.000 0.981 183 T HN 0.340 nan 8.240 nan 0.000 0.439 184 F N 2.219 122.095 119.950 -0.122 0.000 2.507 184 F HA 0.584 5.118 4.527 0.013 0.000 0.328 184 F C 0.839 176.598 175.800 -0.069 0.000 1.136 184 F CA -0.988 56.937 58.000 -0.125 0.000 0.930 184 F CB 1.118 40.033 39.000 -0.141 0.000 1.166 184 F HN 0.847 nan 8.300 nan 0.000 0.436 185 G N 3.517 112.074 108.800 -0.406 0.000 2.321 185 G HA2 0.059 4.029 3.960 0.015 0.000 0.287 185 G HA3 0.059 4.029 3.960 0.015 0.000 0.287 185 G C 1.152 175.943 174.900 -0.181 0.000 1.018 185 G CA 0.891 45.765 45.100 -0.376 0.000 0.855 185 G HN 2.286 nan 8.290 nan 0.000 0.507 186 G N -1.675 107.067 108.800 -0.096 0.000 2.179 186 G HA2 -0.280 3.689 3.960 0.015 0.000 0.260 186 G HA3 -0.280 3.689 3.960 0.015 0.000 0.260 186 G C 0.351 175.225 174.900 -0.042 0.000 0.977 186 G CA 1.074 46.139 45.100 -0.058 0.000 0.641 186 G HN 1.036 nan 8.290 nan 0.000 0.533 187 K N 0.947 121.322 120.400 -0.042 0.000 2.185 187 K HA 0.536 4.865 4.320 0.015 0.000 0.269 187 K C 0.443 177.053 176.600 0.016 0.000 0.987 187 K CA -0.128 56.151 56.287 -0.013 0.000 0.865 187 K CB 1.819 34.309 32.500 -0.016 0.000 1.090 187 K HN 0.195 nan 8.250 nan 0.000 0.450 188 S N 3.293 119.003 115.700 0.017 0.000 2.563 188 S HA 0.053 4.532 4.470 0.015 0.000 0.294 188 S C 0.119 174.742 174.600 0.038 0.000 1.279 188 S CA -0.146 58.069 58.200 0.025 0.000 1.069 188 S CB -0.047 63.169 63.200 0.027 0.000 0.828 188 S HN 0.399 nan 8.310 nan 0.000 0.497 189 I N 6.366 126.950 120.570 0.024 0.000 2.433 189 I HA 0.346 4.525 4.170 0.015 0.000 0.292 189 I C -2.218 173.934 176.117 0.058 0.000 1.001 189 I CA -2.770 58.550 61.300 0.033 0.000 1.119 189 I CB 2.009 39.977 38.000 -0.054 0.000 1.289 189 I HN 0.469 nan 8.210 nan 0.000 0.438 190 P HA 0.023 nan 4.420 nan 0.000 0.260 190 P C -0.408 177.037 177.300 0.242 0.000 1.185 190 P CA 0.066 63.264 63.100 0.163 0.000 0.763 190 P CB 0.263 32.072 31.700 0.182 0.000 0.776 191 S N 3.138 118.965 115.700 0.212 0.000 2.634 191 S HA 0.388 4.868 4.470 0.015 0.000 0.261 191 S C -0.102 174.751 174.600 0.422 0.000 1.271 191 S CA -0.256 58.121 58.200 0.295 0.000 0.985 191 S CB 0.727 64.051 63.200 0.206 0.000 0.968 191 S HN 0.656 nan 8.310 nan 0.000 0.568 192 H N -0.551 118.705 119.070 0.311 0.000 3.024 192 H HA 0.221 4.786 4.556 0.015 0.000 0.324 192 H C -1.603 173.659 175.328 -0.111 0.000 1.347 192 H CA -0.836 55.169 56.048 -0.071 0.000 1.182 192 H CB 0.851 30.362 29.762 -0.419 0.000 1.889 192 H HN 0.798 nan 8.280 nan 0.000 0.528 193 Y N 1.805 121.864 120.300 -0.400 0.000 2.457 193 Y HA 0.376 4.935 4.550 0.015 0.000 0.341 193 Y C -0.243 175.600 175.900 -0.095 0.000 1.240 193 Y CA -0.875 57.132 58.100 -0.156 0.000 1.437 193 Y CB 0.184 38.545 38.460 -0.165 0.000 1.328 193 Y HN 0.217 nan 8.280 nan 0.000 0.588 194 I N 4.840 125.592 120.570 0.303 0.000 2.328 194 I HA 0.313 4.492 4.170 0.015 0.000 0.287 194 I C -2.515 173.710 176.117 0.179 0.000 1.012 194 I CA -3.128 58.308 61.300 0.227 0.000 1.195 194 I CB 0.583 38.650 38.000 0.112 0.000 1.350 194 I HN 0.501 nan 8.210 nan 0.000 0.464 195 P HA 0.235 nan 4.420 nan 0.000 0.272 195 P C -2.615 174.489 177.300 -0.326 0.000 1.230 195 P CA -1.493 61.457 63.100 -0.250 0.000 0.788 195 P CB -0.406 31.289 31.700 -0.009 0.000 0.949 196 P HA 0.037 nan 4.420 nan 0.000 0.271 196 P C -0.274 176.892 177.300 -0.224 0.000 1.216 196 P CA 0.057 62.944 63.100 -0.356 0.000 0.776 196 P CB 0.103 31.554 31.700 -0.416 0.000 0.881 197 K N -0.926 119.369 120.400 -0.176 0.000 3.071 197 K HA -0.140 4.189 4.320 0.015 0.000 0.262 197 K C 0.359 176.899 176.600 -0.101 0.000 0.977 197 K CA 0.739 56.946 56.287 -0.134 0.000 0.721 197 K CB -1.688 30.733 32.500 -0.132 0.000 1.293 197 K HN 0.636 nan 8.250 nan 0.000 0.475 198 S N -1.491 114.155 115.700 -0.090 0.000 3.003 198 S HA 0.631 5.110 4.470 0.015 0.000 0.313 198 S C -1.152 173.425 174.600 -0.039 0.000 1.230 198 S CA 0.030 58.200 58.200 -0.050 0.000 0.977 198 S CB 1.851 65.040 63.200 -0.017 0.000 1.340 198 S HN 0.392 nan 8.310 nan 0.000 0.608 199 T N -1.138 113.420 114.554 0.008 0.000 2.865 199 T HA 0.715 5.074 4.350 0.015 0.000 0.294 199 T C -1.791 172.989 174.700 0.134 0.000 1.119 199 T CA -0.600 61.500 62.100 -0.001 0.000 1.007 199 T CB 1.670 70.494 68.868 -0.073 0.000 1.225 199 T HN 0.723 nan 8.240 nan 0.000 0.515 200 W N 0.545 121.734 121.300 -0.185 0.000 3.274 200 W HA 0.621 5.289 4.660 0.014 0.000 0.327 200 W C -1.678 174.633 176.519 -0.347 0.000 1.172 200 W CA -1.062 56.107 57.345 -0.294 0.000 1.217 200 W CB 2.139 31.378 29.460 -0.367 0.000 1.376 200 W HN 1.108 nan 8.180 nan 0.000 0.507 201 A N 5.064 127.297 122.820 -0.979 0.000 2.271 201 A HA 0.698 5.027 4.320 0.015 0.000 0.317 201 A C -1.683 175.558 177.584 -0.571 0.000 1.245 201 A CA -0.324 51.369 52.037 -0.573 0.000 0.857 201 A CB 0.269 18.990 19.000 -0.465 0.000 1.175 201 A HN 0.423 nan 8.150 nan 0.000 0.512 202 F N 1.515 121.444 119.950 -0.035 0.000 2.421 202 F HA 0.275 4.811 4.527 0.015 0.000 0.337 202 F C 0.541 176.355 175.800 0.024 0.000 1.105 202 F CA -0.357 57.683 58.000 0.066 0.000 1.049 202 F CB 1.452 40.553 39.000 0.168 0.000 1.139 202 F HN 0.537 nan 8.300 nan 0.000 0.479 203 D N 3.223 123.742 120.400 0.199 0.000 2.372 203 D HA 0.227 4.876 4.640 0.015 0.000 0.243 203 D C -0.397 176.001 176.300 0.164 0.000 1.121 203 D CA 0.173 54.251 54.000 0.130 0.000 0.898 203 D CB 1.415 42.268 40.800 0.089 0.000 1.202 203 D HN 0.308 nan 8.370 nan 0.000 0.428 204 L N 3.446 124.748 121.223 0.132 0.000 2.287 204 L HA 0.306 4.655 4.340 0.015 0.000 0.287 204 L C -1.697 175.234 176.870 0.102 0.000 1.022 204 L CA -1.620 53.308 54.840 0.147 0.000 0.814 204 L CB 1.277 43.437 42.059 0.167 0.000 1.217 204 L HN 0.198 nan 8.230 nan 0.000 0.420 205 P HA 0.230 nan 4.420 nan 0.000 0.273 205 P C -0.290 177.037 177.300 0.046 0.000 1.250 205 P CA -0.538 62.599 63.100 0.060 0.000 0.793 205 P CB 0.440 32.171 31.700 0.053 0.000 1.011 206 K N -0.591 119.827 120.400 0.030 0.000 2.276 206 K HA 0.425 4.755 4.320 0.015 0.000 0.259 206 K C 1.214 177.818 176.600 0.006 0.000 1.001 206 K CA 0.120 56.419 56.287 0.019 0.000 0.927 206 K CB -1.204 31.304 32.500 0.014 0.000 0.969 206 K HN 1.052 nan 8.250 nan 0.000 0.490 207 G N -0.493 108.306 108.800 -0.002 0.000 2.160 207 G HA2 -0.197 3.772 3.960 0.015 0.000 0.251 207 G HA3 -0.197 3.772 3.960 0.015 0.000 0.251 207 G C 0.653 175.527 174.900 -0.043 0.000 1.008 207 G CA 0.478 45.567 45.100 -0.018 0.000 0.724 207 G HN 0.719 nan 8.290 nan 0.000 0.514 208 L N 0.293 121.491 121.223 -0.042 0.000 2.592 208 L HA 0.440 4.789 4.340 0.015 0.000 0.227 208 L C 2.061 178.871 176.870 -0.101 0.000 1.127 208 L CA 0.243 55.019 54.840 -0.106 0.000 0.884 208 L CB -0.098 41.915 42.059 -0.078 0.000 1.065 208 L HN 0.536 nan 8.230 nan 0.000 0.457 209 A N 0.457 123.252 122.820 -0.041 0.000 2.600 209 A HA 0.173 4.502 4.320 0.015 0.000 0.244 209 A C 1.580 179.138 177.584 -0.043 0.000 1.016 209 A CA 0.823 52.847 52.037 -0.022 0.000 0.778 209 A CB -0.533 18.460 19.000 -0.012 0.000 0.920 209 A HN 0.669 nan 8.150 nan 0.000 0.513 210 G N 1.093 109.883 108.800 -0.017 0.000 2.233 210 G HA2 0.093 4.063 3.960 0.015 0.000 0.270 210 G HA3 0.093 4.063 3.960 0.015 0.000 0.270 210 G C 0.636 175.498 174.900 -0.063 0.000 1.011 210 G CA 0.853 45.943 45.100 -0.018 0.000 0.762 210 G HN 2.322 nan 8.290 nan 0.000 0.511 211 A N -0.933 121.789 122.820 -0.163 0.000 2.407 211 A HA 0.743 5.073 4.320 0.015 0.000 0.248 211 A C 1.342 178.834 177.584 -0.153 0.000 1.082 211 A CA 0.722 52.545 52.037 -0.356 0.000 0.785 211 A CB 0.419 18.844 19.000 -0.958 0.000 1.020 211 A HN 0.364 nan 8.150 nan 0.000 0.489 212 R N 0.432 120.890 120.500 -0.068 0.000 2.493 212 R HA 0.060 4.409 4.340 0.015 0.000 0.177 212 R C 0.122 176.552 176.300 0.217 0.000 0.861 212 R CA 0.230 56.406 56.100 0.126 0.000 1.083 212 R CB -0.511 29.824 30.300 0.057 0.000 1.328 212 R HN 0.860 nan 8.270 nan 0.000 0.615 213 N N 1.597 120.369 118.700 0.120 0.000 2.442 213 N HA 0.079 4.828 4.740 0.015 0.000 0.265 213 N C -0.979 174.655 175.510 0.208 0.000 1.138 213 N CA 0.041 53.170 53.050 0.132 0.000 0.956 213 N CB 0.930 39.451 38.487 0.056 0.000 1.067 213 N HN -0.182 nan 8.380 nan 0.000 0.474 214 V N 2.802 122.788 119.914 0.121 0.000 2.394 214 V HA 0.402 4.531 4.120 0.015 0.000 0.282 214 V C -0.149 175.988 176.094 0.072 0.000 1.031 214 V CA -0.625 61.627 62.300 -0.079 0.000 0.881 214 V CB 1.194 32.557 31.823 -0.767 0.000 0.982 214 V HN 0.714 nan 8.190 nan 0.000 0.451 215 S N 4.514 120.256 115.700 0.071 0.000 2.482 215 S HA 0.792 5.272 4.470 0.015 0.000 0.303 215 S C -0.970 173.757 174.600 0.212 0.000 1.091 215 S CA -0.663 57.595 58.200 0.097 0.000 1.057 215 S CB 1.282 64.475 63.200 -0.011 0.000 1.031 215 S HN 0.835 nan 8.310 nan 0.000 0.485 216 W N 1.582 122.890 121.300 0.012 0.000 3.083 216 W HA 0.804 5.471 4.660 0.012 0.000 0.333 216 W C -1.427 175.170 176.519 0.129 0.000 1.217 216 W CA -1.159 56.228 57.345 0.070 0.000 1.170 216 W CB 0.953 30.524 29.460 0.185 0.000 1.437 216 W HN 0.433 nan 8.180 nan 0.000 0.557 217 R N 2.734 123.388 120.500 0.257 0.000 2.621 217 R HA 0.561 4.910 4.340 0.015 0.000 0.284 217 R C -0.249 176.227 176.300 0.294 0.000 0.998 217 R CA -1.001 55.193 56.100 0.157 0.000 0.895 217 R CB 2.468 32.792 30.300 0.040 0.000 1.195 217 R HN 0.715 nan 8.270 nan 0.000 0.450 218 I N -0.611 120.145 120.570 0.311 0.000 2.970 218 I HA 0.466 4.645 4.170 0.015 0.000 0.310 218 I C -0.219 175.990 176.117 0.155 0.000 1.010 218 I CA -0.673 60.785 61.300 0.264 0.000 1.228 218 I CB 0.758 38.926 38.000 0.280 0.000 1.433 218 I HN 0.441 nan 8.210 nan 0.000 0.573 219 I N 3.643 124.290 120.570 0.128 0.000 2.331 219 I HA 0.209 4.389 4.170 0.015 0.000 0.292 219 I C -0.018 176.131 176.117 0.054 0.000 0.998 219 I CA -0.543 60.802 61.300 0.077 0.000 1.267 219 I CB 0.870 38.910 38.000 0.067 0.000 1.386 219 I HN 0.768 nan 8.210 nan 0.000 0.476 220 N N 4.066 122.784 118.700 0.030 0.000 2.327 220 N HA 0.029 4.778 4.740 0.015 0.000 0.257 220 N C 0.376 175.880 175.510 -0.009 0.000 1.281 220 N CA -0.312 52.742 53.050 0.006 0.000 0.942 220 N CB 0.390 38.874 38.487 -0.005 0.000 1.199 220 N HN 0.378 nan 8.380 nan 0.000 0.532 221 D N -1.236 119.147 120.400 -0.027 0.000 2.265 221 D HA -0.112 4.537 4.640 0.015 0.000 0.208 221 D C 0.769 177.053 176.300 -0.026 0.000 0.977 221 D CA 1.317 55.298 54.000 -0.032 0.000 0.871 221 D CB -0.072 40.703 40.800 -0.040 0.000 0.925 221 D HN 0.556 nan 8.370 nan 0.000 0.485 222 Q N -1.275 118.513 119.800 -0.020 0.000 2.319 222 Q HA 0.353 4.703 4.340 0.015 0.000 0.202 222 Q C 1.194 177.189 176.000 -0.008 0.000 0.896 222 Q CA 0.450 56.243 55.803 -0.015 0.000 0.942 222 Q CB 0.914 29.643 28.738 -0.015 0.000 1.083 222 Q HN 0.202 nan 8.270 nan 0.000 0.510 223 G N -0.860 107.937 108.800 -0.005 0.000 2.157 223 G HA2 -0.207 3.762 3.960 0.015 0.000 0.248 223 G HA3 -0.207 3.762 3.960 0.015 0.000 0.248 223 G C 0.328 175.234 174.900 0.010 0.000 0.979 223 G CA -0.228 44.874 45.100 0.004 0.000 0.650 223 G HN 0.544 nan 8.290 nan 0.000 0.529 224 G N -0.613 108.191 108.800 0.006 0.000 2.412 224 G HA2 0.632 4.601 3.960 0.015 0.000 0.318 224 G HA3 0.632 4.601 3.960 0.015 0.000 0.318 224 G C 0.187 175.095 174.900 0.014 0.000 1.146 224 G CA -0.918 44.185 45.100 0.006 0.000 0.882 224 G HN 0.552 nan 8.290 nan 0.000 0.501 225 L N 1.448 122.679 121.223 0.012 0.000 2.410 225 L HA 0.152 4.502 4.340 0.015 0.000 0.273 225 L C 0.508 177.377 176.870 -0.002 0.000 1.144 225 L CA -0.443 54.406 54.840 0.016 0.000 0.863 225 L CB 0.940 43.005 42.059 0.010 0.000 1.140 225 L HN 0.554 nan 8.230 nan 0.000 0.463 226 D N 2.267 122.672 120.400 0.008 0.000 2.478 226 D HA 0.226 4.875 4.640 0.015 0.000 0.269 226 D C 0.125 176.374 176.300 -0.085 0.000 1.232 226 D CA -0.526 53.465 54.000 -0.015 0.000 1.059 226 D CB 0.760 41.585 40.800 0.041 0.000 1.104 226 D HN 0.428 nan 8.370 nan 0.000 0.566 227 R N 0.080 120.482 120.500 -0.164 0.000 2.707 227 R HA 0.363 4.712 4.340 0.015 0.000 0.270 227 R C -0.493 175.489 176.300 -0.531 0.000 1.083 227 R CA -0.664 55.247 56.100 -0.316 0.000 1.182 227 R CB 0.155 30.245 30.300 -0.351 0.000 1.084 227 R HN 0.330 nan 8.270 nan 0.000 0.528 228 L N 2.286 123.187 121.223 -0.538 0.000 2.305 228 L HA 0.319 4.669 4.340 0.015 0.000 0.281 228 L C -1.318 175.045 176.870 -0.846 0.000 1.085 228 L CA 0.001 54.523 54.840 -0.531 0.000 0.813 228 L CB 0.363 42.236 42.059 -0.311 0.000 1.157 228 L HN 0.578 nan 8.230 nan 0.000 0.436 229 Y N 2.548 122.446 120.300 -0.671 0.000 2.468 229 Y HA 0.671 5.229 4.550 0.014 0.000 0.342 229 Y C 0.243 175.619 175.900 -0.874 0.000 1.021 229 Y CA -0.648 56.933 58.100 -0.865 0.000 1.079 229 Y CB 2.285 39.947 38.460 -1.329 0.000 1.226 229 Y HN 0.522 nan 8.280 nan 0.000 0.460 230 S N 2.268 117.811 115.700 -0.262 0.000 2.541 230 S HA 0.693 5.172 4.470 0.015 0.000 0.280 230 S C -1.272 173.431 174.600 0.172 0.000 1.112 230 S CA -1.141 57.043 58.200 -0.027 0.000 0.925 230 S CB 1.817 65.010 63.200 -0.012 0.000 1.067 230 S HN 0.514 nan 8.310 nan 0.000 0.479 231 K N 1.227 121.813 120.400 0.310 0.000 2.579 231 K HA 0.406 4.735 4.320 0.015 0.000 0.284 231 K C -1.501 175.234 176.600 0.226 0.000 0.990 231 K CA -1.135 55.327 56.287 0.291 0.000 0.880 231 K CB 1.041 33.793 32.500 0.421 0.000 1.488 231 K HN 0.413 nan 8.250 nan 0.000 0.425 232 N N 1.261 120.073 118.700 0.187 0.000 2.530 232 N HA 0.148 4.898 4.740 0.015 0.000 0.277 232 N C -0.009 175.619 175.510 0.195 0.000 1.168 232 N CA -0.417 52.736 53.050 0.173 0.000 0.979 232 N CB 1.099 39.667 38.487 0.135 0.000 1.141 232 N HN 0.447 nan 8.380 nan 0.000 0.459 233 V N -0.388 119.646 119.914 0.201 0.000 2.999 233 V HA 0.121 4.250 4.120 0.015 0.000 0.307 233 V C 0.848 177.034 176.094 0.153 0.000 1.084 233 V CA -0.356 62.057 62.300 0.189 0.000 1.155 233 V CB -0.279 31.646 31.823 0.170 0.000 0.975 233 V HN 0.619 nan 8.190 nan 0.000 0.490 234 T N 0.000 114.632 114.554 0.129 0.000 3.816 234 T HA 0.000 4.359 4.350 0.015 0.000 0.228 234 T CA 0.000 62.157 62.100 0.095 0.000 1.349 234 T CB 0.000 68.910 68.868 0.069 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658