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 2dd9_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTFKIESRIH GNLNGEKFEL VGGGVGEEGR LEIEMKTKDK PLAFSPFLLS DATA SEQUENCE TCMXXXFYHF ASFPKGTKNI YLHAATNGGY TNTRKEIYED GGILEVNFRY DATA SEQUENCE TYEFNKIIGD VECIGHGFPS QSPIFKDTIV KSCPTVDLML PMSGNIIASS DATA SEQUENCE YARAFQLKDG SFYTAEVKNN IDFKNPIHES FSKSGPMFTH RRVEETHTKE DATA SEQUENCE NLAMVEYQQV FNSAPRD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.105 62.100 0.007 0.000 1.349 2 T CB 0.000 68.920 68.868 0.087 0.000 0.612 3 T N 2.531 116.929 114.554 -0.260 0.000 2.963 3 T HA 0.641 4.991 4.350 -0.000 0.000 0.328 3 T C -1.164 173.392 174.700 -0.240 0.000 1.048 3 T CA -0.336 61.696 62.100 -0.114 0.000 1.033 3 T CB 0.192 69.006 68.868 -0.091 0.000 1.010 3 T HN 0.156 nan 8.240 nan 0.000 0.469 4 F N 1.305 121.252 119.950 -0.005 0.000 2.509 4 F HA 0.641 5.168 4.527 -0.000 0.000 0.334 4 F C 0.697 176.443 175.800 -0.090 0.000 1.060 4 F CA -1.512 56.477 58.000 -0.019 0.000 0.997 4 F CB 1.081 40.155 39.000 0.124 0.000 1.271 4 F HN 0.171 nan 8.300 nan 0.000 0.488 5 K N 1.122 121.597 120.400 0.125 0.000 2.130 5 K HA 0.682 5.002 4.320 -0.000 0.000 0.268 5 K C -1.262 175.324 176.600 -0.025 0.000 0.983 5 K CA -0.341 55.952 56.287 0.011 0.000 0.893 5 K CB 0.876 33.383 32.500 0.012 0.000 1.066 5 K HN 0.571 nan 8.250 nan 0.000 0.450 6 I N 2.367 122.858 120.570 -0.131 0.000 2.569 6 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 6 I C -0.664 175.383 176.117 -0.117 0.000 1.028 6 I CA -0.636 60.518 61.300 -0.243 0.000 1.082 6 I CB 2.147 39.821 38.000 -0.543 0.000 1.264 6 I HN 0.652 nan 8.210 nan 0.000 0.429 7 E N 3.429 123.614 120.200 -0.025 0.000 2.331 7 E HA 0.644 4.993 4.350 -0.000 0.000 0.275 7 E C -1.642 175.079 176.600 0.203 0.000 0.895 7 E CA -0.403 56.037 56.400 0.067 0.000 0.753 7 E CB 2.248 31.980 29.700 0.054 0.000 1.216 7 E HN 0.511 nan 8.360 nan 0.000 0.434 8 S N 2.808 118.623 115.700 0.192 0.000 2.550 8 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 8 S C -1.821 172.859 174.600 0.133 0.000 1.145 8 S CA -0.794 57.545 58.200 0.232 0.000 0.852 8 S CB 1.413 64.848 63.200 0.392 0.000 1.119 8 S HN 0.518 nan 8.310 nan 0.000 0.465 9 R N 3.363 123.923 120.500 0.101 0.000 2.514 9 R HA 0.639 4.979 4.340 -0.000 0.000 0.296 9 R C -1.723 174.633 176.300 0.094 0.000 1.012 9 R CA -0.521 55.635 56.100 0.093 0.000 0.897 9 R CB 0.826 31.172 30.300 0.076 0.000 1.184 9 R HN 0.678 nan 8.270 nan 0.000 0.440 10 I N 4.869 125.495 120.570 0.093 0.000 2.354 10 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 10 I C -0.625 175.538 176.117 0.077 0.000 0.989 10 I CA -0.798 60.525 61.300 0.038 0.000 1.188 10 I CB 1.483 39.547 38.000 0.106 0.000 1.342 10 I HN 0.799 nan 8.210 nan 0.000 0.457 11 H N 3.551 122.546 119.070 -0.125 0.000 2.961 11 H HA 0.943 5.499 4.556 -0.000 0.000 0.371 11 H C -0.400 174.663 175.328 -0.440 0.000 1.190 11 H CA -0.661 55.225 56.048 -0.270 0.000 1.138 11 H CB 1.938 31.587 29.762 -0.188 0.000 1.816 11 H HN 0.754 nan 8.280 nan 0.000 0.551 12 G N 1.163 109.569 108.800 -0.656 0.000 2.441 12 G HA2 0.293 4.253 3.960 -0.000 0.000 0.222 12 G HA3 0.293 4.253 3.960 -0.000 0.000 0.222 12 G C -1.810 172.617 174.900 -0.788 0.000 1.254 12 G CA -0.539 44.194 45.100 -0.611 0.000 0.959 12 G HN 1.215 nan 8.290 nan 0.000 0.474 13 N N -1.662 116.786 118.700 -0.420 0.000 2.710 13 N HA 0.666 5.406 4.740 -0.000 0.000 0.257 13 N C -1.616 174.066 175.510 0.286 0.000 1.327 13 N CA -0.795 52.241 53.050 -0.024 0.000 0.861 13 N CB 2.153 40.648 38.487 0.013 0.000 1.532 13 N HN 1.017 nan 8.380 nan 0.000 0.499 14 L N 1.290 122.733 121.223 0.367 0.000 2.376 14 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 14 L C -0.709 176.274 176.870 0.190 0.000 0.987 14 L CA -0.251 54.687 54.840 0.163 0.000 0.828 14 L CB 0.940 42.825 42.059 -0.290 0.000 1.249 14 L HN 0.773 nan 8.230 nan 0.000 0.409 15 N N 3.963 122.794 118.700 0.220 0.000 2.735 15 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 15 N C 0.818 176.424 175.510 0.161 0.000 1.083 15 N CA 1.525 54.708 53.050 0.222 0.000 0.703 15 N CB -1.161 37.484 38.487 0.263 0.000 1.005 15 N HN 1.177 nan 8.380 nan 0.000 0.550 16 G N -0.984 107.902 108.800 0.144 0.000 2.241 16 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 16 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 16 G C -0.150 174.814 174.900 0.107 0.000 0.998 16 G CA 0.419 45.580 45.100 0.102 0.000 0.621 16 G HN 0.637 nan 8.290 nan 0.000 0.519 17 E N 1.502 121.797 120.200 0.157 0.000 2.167 17 E HA 0.457 4.807 4.350 -0.000 0.000 0.284 17 E C 0.362 177.097 176.600 0.225 0.000 1.016 17 E CA -0.627 55.877 56.400 0.174 0.000 0.817 17 E CB 0.334 30.154 29.700 0.202 0.000 1.080 17 E HN 0.346 nan 8.360 nan 0.000 0.397 18 K N 3.725 124.204 120.400 0.132 0.000 2.355 18 K HA 0.210 4.530 4.320 -0.000 0.000 0.270 18 K C -0.389 176.314 176.600 0.172 0.000 1.003 18 K CA 0.093 56.416 56.287 0.060 0.000 0.957 18 K CB 0.396 32.894 32.500 -0.003 0.000 0.939 18 K HN 0.343 nan 8.250 nan 0.000 0.482 19 F N -1.142 118.863 119.950 0.091 0.000 2.645 19 F HA 0.572 5.099 4.527 -0.000 0.000 0.310 19 F C -1.048 174.792 175.800 0.066 0.000 1.102 19 F CA -1.121 56.924 58.000 0.075 0.000 0.952 19 F CB 1.713 40.780 39.000 0.112 0.000 1.326 19 F HN 0.507 nan 8.300 nan 0.000 0.456 20 E N 1.919 122.271 120.200 0.253 0.000 2.335 20 E HA 0.647 4.997 4.350 -0.000 0.000 0.280 20 E C -2.446 174.253 176.600 0.166 0.000 0.918 20 E CA -0.735 55.759 56.400 0.156 0.000 0.765 20 E CB 2.406 32.139 29.700 0.057 0.000 1.218 20 E HN 0.746 nan 8.360 nan 0.000 0.425 21 L N 3.069 124.383 121.223 0.152 0.000 2.388 21 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 21 L C -0.819 176.098 176.870 0.077 0.000 0.998 21 L CA -0.919 53.978 54.840 0.095 0.000 0.817 21 L CB 1.975 44.086 42.059 0.086 0.000 1.338 21 L HN 0.466 nan 8.230 nan 0.000 0.414 22 V N -1.329 118.617 119.914 0.053 0.000 3.007 22 V HA 1.133 5.253 4.120 -0.000 0.000 0.311 22 V C -0.204 175.917 176.094 0.045 0.000 1.120 22 V CA 0.098 62.428 62.300 0.050 0.000 0.980 22 V CB 1.388 33.231 31.823 0.034 0.000 1.033 22 V HN 1.058 nan 8.190 nan 0.000 0.429 23 G N 0.383 109.214 108.800 0.053 0.000 2.367 23 G HA2 0.799 4.759 3.960 -0.000 0.000 0.272 23 G HA3 0.799 4.759 3.960 -0.000 0.000 0.272 23 G C -0.307 174.623 174.900 0.050 0.000 1.271 23 G CA 0.215 45.341 45.100 0.043 0.000 0.893 23 G HN 2.274 nan 8.290 nan 0.000 0.485 24 G N -2.585 106.234 108.800 0.032 0.000 2.325 24 G HA2 0.878 4.838 3.960 -0.000 0.000 0.295 24 G HA3 0.878 4.838 3.960 -0.000 0.000 0.295 24 G C -0.050 174.828 174.900 -0.036 0.000 1.274 24 G CA 1.224 46.327 45.100 0.005 0.000 0.857 24 G HN 2.413 nan 8.290 nan 0.000 0.499 25 G N -2.132 106.614 108.800 -0.089 0.000 2.441 25 G HA2 0.718 4.678 3.960 -0.000 0.000 0.225 25 G HA3 0.718 4.678 3.960 -0.000 0.000 0.225 25 G C -1.031 173.771 174.900 -0.163 0.000 1.200 25 G CA 1.098 46.131 45.100 -0.111 0.000 0.947 25 G HN 2.144 nan 8.290 nan 0.000 0.484 26 V N -2.174 117.615 119.914 -0.208 0.000 3.040 26 V HA 1.041 5.161 4.120 -0.000 0.000 0.312 26 V C 0.130 175.963 176.094 -0.434 0.000 1.115 26 V CA 0.011 62.166 62.300 -0.241 0.000 0.998 26 V CB 1.468 33.205 31.823 -0.143 0.000 1.042 26 V HN 2.111 nan 8.190 nan 0.000 0.433 27 G N 1.715 110.200 108.800 -0.524 0.000 2.659 27 G HA2 0.799 4.759 3.960 -0.000 0.000 0.296 27 G HA3 0.799 4.759 3.960 -0.000 0.000 0.296 27 G C -1.266 173.499 174.900 -0.225 0.000 1.369 27 G CA -0.182 44.326 45.100 -0.986 0.000 0.937 27 G HN 1.358 nan 8.290 nan 0.000 0.485 28 E N -0.735 119.464 120.200 -0.001 0.000 2.454 28 E HA 0.393 4.743 4.350 -0.000 0.000 0.279 28 E C -0.889 175.961 176.600 0.417 0.000 1.029 28 E CA -0.945 55.645 56.400 0.316 0.000 0.831 28 E CB 1.454 31.241 29.700 0.146 0.000 1.405 28 E HN 0.384 nan 8.360 nan 0.000 0.463 29 E N -0.086 120.336 120.200 0.370 0.000 2.491 29 E HA 0.140 4.490 4.350 -0.000 0.000 0.250 29 E C 0.519 177.286 176.600 0.278 0.000 1.061 29 E CA 1.422 58.020 56.400 0.329 0.000 0.942 29 E CB -0.336 29.519 29.700 0.258 0.000 0.957 29 E HN 0.831 nan 8.360 nan 0.000 0.480 30 G N 4.349 113.331 108.800 0.303 0.000 2.179 30 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 30 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 30 G C 0.235 175.278 174.900 0.238 0.000 0.977 30 G CA 0.462 45.723 45.100 0.268 0.000 0.641 30 G HN 0.612 nan 8.290 nan 0.000 0.533 31 R N -0.625 119.970 120.500 0.157 0.000 2.579 31 R HA 0.591 4.931 4.340 -0.000 0.000 0.260 31 R C -1.444 174.758 176.300 -0.164 0.000 1.103 31 R CA -0.645 55.416 56.100 -0.066 0.000 0.942 31 R CB 1.053 31.299 30.300 -0.090 0.000 1.251 31 R HN 0.840 nan 8.270 nan 0.000 0.450 32 L N 0.154 121.224 121.223 -0.256 0.000 2.415 32 L HA 0.728 5.068 4.340 -0.000 0.000 0.256 32 L C -1.374 175.344 176.870 -0.253 0.000 1.010 32 L CA -0.542 54.092 54.840 -0.344 0.000 0.826 32 L CB 2.107 43.935 42.059 -0.385 0.000 1.405 32 L HN 0.720 nan 8.230 nan 0.000 0.410 33 E N 2.069 122.131 120.200 -0.231 0.000 2.290 33 E HA 0.761 5.111 4.350 -0.000 0.000 0.274 33 E C -1.523 175.008 176.600 -0.114 0.000 0.889 33 E CA -0.806 55.510 56.400 -0.140 0.000 0.760 33 E CB 2.933 32.561 29.700 -0.120 0.000 1.206 33 E HN 0.845 nan 8.360 nan 0.000 0.419 34 I N 0.896 121.441 120.570 -0.043 0.000 2.894 34 I HA 0.439 4.609 4.170 -0.000 0.000 0.302 34 I C -1.663 174.471 176.117 0.027 0.000 1.188 34 I CA -0.604 60.690 61.300 -0.010 0.000 1.014 34 I CB 2.334 40.359 38.000 0.042 0.000 1.242 34 I HN 0.693 nan 8.210 nan 0.000 0.430 35 E N 6.985 127.199 120.200 0.024 0.000 2.272 35 E HA 0.626 4.976 4.350 -0.000 0.000 0.269 35 E C -1.501 175.118 176.600 0.031 0.000 0.877 35 E CA -0.765 55.653 56.400 0.030 0.000 0.755 35 E CB 2.640 32.348 29.700 0.013 0.000 1.192 35 E HN 0.501 nan 8.360 nan 0.000 0.422 36 M N 2.217 121.832 119.600 0.025 0.000 2.531 36 M HA 0.401 4.881 4.480 -0.000 0.000 0.286 36 M C -1.195 175.100 176.300 -0.008 0.000 1.232 36 M CA -0.903 54.408 55.300 0.018 0.000 0.877 36 M CB 2.812 35.431 32.600 0.032 0.000 1.726 36 M HN 0.337 nan 8.290 nan 0.000 0.463 37 K N -0.086 120.312 120.400 -0.004 0.000 2.385 37 K HA 0.750 5.070 4.320 -0.000 0.000 0.248 37 K C -0.693 175.899 176.600 -0.012 0.000 0.955 37 K CA -0.758 55.518 56.287 -0.019 0.000 0.816 37 K CB 1.908 34.401 32.500 -0.011 0.000 1.250 37 K HN 0.695 nan 8.250 nan 0.000 0.434 38 T N -0.400 114.137 114.554 -0.029 0.000 2.904 38 T HA 0.273 4.623 4.350 -0.000 0.000 0.290 38 T C -0.252 174.451 174.700 0.004 0.000 1.018 38 T CA -0.718 61.377 62.100 -0.010 0.000 1.075 38 T CB 0.713 69.555 68.868 -0.043 0.000 0.986 38 T HN 0.544 nan 8.240 nan 0.000 0.523 39 K N 1.472 121.886 120.400 0.024 0.000 2.164 39 K HA 0.323 4.643 4.320 -0.000 0.000 0.258 39 K C -0.079 176.531 176.600 0.017 0.000 0.951 39 K CA -0.759 55.538 56.287 0.017 0.000 0.844 39 K CB 1.245 33.757 32.500 0.019 0.000 1.099 39 K HN 0.770 nan 8.250 nan 0.000 0.435 40 D N 0.331 120.735 120.400 0.007 0.000 3.031 40 D HA -0.220 4.420 4.640 -0.000 0.000 0.180 40 D C -0.191 176.111 176.300 0.003 0.000 1.571 40 D CA 1.939 55.943 54.000 0.006 0.000 2.057 40 D CB -0.404 40.403 40.800 0.012 0.000 1.356 40 D HN 0.758 nan 8.370 nan 0.000 0.442 41 K N -0.160 120.242 120.400 0.004 0.000 2.556 41 K HA 0.593 4.913 4.320 -0.000 0.000 0.274 41 K C -3.234 173.349 176.600 -0.028 0.000 0.966 41 K CA -1.472 54.811 56.287 -0.007 0.000 0.865 41 K CB 3.040 35.543 32.500 0.006 0.000 1.444 41 K HN -0.166 nan 8.250 nan 0.000 0.433 42 P HA 0.064 nan 4.420 nan 0.000 0.272 42 P C -0.206 177.010 177.300 -0.141 0.000 1.240 42 P CA -0.407 62.638 63.100 -0.092 0.000 0.791 42 P CB 0.607 32.259 31.700 -0.080 0.000 0.978 43 L N 1.028 122.096 121.223 -0.259 0.000 2.456 43 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 43 L C 1.672 178.320 176.870 -0.371 0.000 1.189 43 L CA -0.201 54.356 54.840 -0.472 0.000 0.846 43 L CB 0.321 41.881 42.059 -0.832 0.000 1.111 43 L HN 0.454 nan 8.230 nan 0.000 0.475 44 A N 4.108 126.755 122.820 -0.289 0.000 2.278 44 A HA 0.251 4.571 4.320 -0.000 0.000 0.212 44 A C 0.050 177.716 177.584 0.136 0.000 1.213 44 A CA 0.106 52.139 52.037 -0.006 0.000 0.840 44 A CB -0.471 18.626 19.000 0.162 0.000 0.866 44 A HN 0.624 nan 8.150 nan 0.000 0.489 45 F N -4.174 115.738 119.950 -0.064 0.000 2.745 45 F HA 0.660 5.187 4.527 -0.000 0.000 0.316 45 F C -0.031 175.631 175.800 -0.231 0.000 1.155 45 F CA -1.278 56.622 58.000 -0.166 0.000 0.937 45 F CB 0.583 39.356 39.000 -0.377 0.000 1.361 45 F HN -0.246 nan 8.300 nan 0.000 0.472 46 S N 2.953 118.631 115.700 -0.036 0.000 2.596 46 S HA 0.156 4.626 4.470 -0.000 0.000 0.298 46 S C -1.210 173.328 174.600 -0.104 0.000 1.255 46 S CA -0.779 57.389 58.200 -0.054 0.000 1.083 46 S CB 0.317 63.484 63.200 -0.054 0.000 0.837 46 S HN 0.564 nan 8.310 nan 0.000 0.499 47 P HA -0.077 nan 4.420 nan 0.000 0.222 47 P C 0.963 178.077 177.300 -0.311 0.000 1.147 47 P CA 1.051 63.912 63.100 -0.398 0.000 0.790 47 P CB -0.095 31.289 31.700 -0.526 0.000 0.780 48 F N -0.297 119.622 119.950 -0.051 0.000 2.333 48 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 48 F C 2.253 178.106 175.800 0.089 0.000 1.083 48 F CA 0.617 58.667 58.000 0.084 0.000 1.395 48 F CB -1.226 37.746 39.000 -0.048 0.000 1.056 48 F HN -0.128 nan 8.300 nan 0.000 0.529 49 L N -0.243 121.037 121.223 0.096 0.000 2.275 49 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 49 L C 1.528 178.532 176.870 0.224 0.000 1.119 49 L CA 1.642 56.573 54.840 0.153 0.000 0.790 49 L CB -0.421 41.576 42.059 -0.104 0.000 0.919 49 L HN 0.154 nan 8.230 nan 0.000 0.443 50 L N -1.924 119.377 121.223 0.130 0.000 2.607 50 L HA 0.103 4.442 4.340 -0.000 0.000 0.228 50 L C 2.122 179.078 176.870 0.143 0.000 1.123 50 L CA 0.030 54.930 54.840 0.100 0.000 0.890 50 L CB -0.248 41.795 42.059 -0.026 0.000 1.103 50 L HN 0.095 nan 8.230 nan 0.000 0.468 51 S N 0.323 116.158 115.700 0.225 0.000 2.365 51 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 51 S C 2.102 176.869 174.600 0.278 0.000 1.039 51 S CA 2.284 60.657 58.200 0.289 0.000 1.033 51 S CB -0.361 63.093 63.200 0.424 0.000 0.887 51 S HN 0.643 nan 8.310 nan 0.000 0.447 52 T N -1.341 113.394 114.554 0.301 0.000 3.072 52 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 52 T C 1.729 176.643 174.700 0.357 0.000 1.127 52 T CA 0.898 63.176 62.100 0.297 0.000 1.107 52 T CB -0.804 68.242 68.868 0.298 0.000 0.910 52 T HN 0.406 nan 8.240 nan 0.000 0.513 53 C N 0.775 120.266 119.300 0.319 0.000 2.495 53 C HA 0.440 4.900 4.460 -0.000 0.000 0.275 53 C C 1.590 176.762 174.990 0.303 0.000 1.392 53 C CA -0.522 58.683 59.018 0.312 0.000 1.766 53 C CB -1.029 26.796 27.740 0.142 0.000 1.933 53 C HN 0.576 nan 8.230 nan 0.000 0.519 59 Y N -0.606 119.511 120.300 -0.305 0.000 2.465 59 Y HA -0.240 4.310 4.550 -0.000 0.000 0.289 59 Y C 1.873 177.429 175.900 -0.573 0.000 1.150 59 Y CA 0.902 58.598 58.100 -0.672 0.000 1.293 59 Y CB -0.188 37.340 38.460 -1.552 0.000 0.977 59 Y HN 0.644 nan 8.280 nan 0.000 0.556 60 H N -1.200 117.695 119.070 -0.292 0.000 2.422 60 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 60 H C 0.818 175.874 175.328 -0.452 0.000 1.098 60 H CA 1.337 57.142 56.048 -0.406 0.000 1.315 60 H CB -0.731 28.505 29.762 -0.878 0.000 1.382 60 H HN 0.289 nan 8.280 nan 0.000 0.523 61 F N 0.678 120.772 119.950 0.239 0.000 2.777 61 F HA 0.415 4.942 4.527 -0.000 0.000 0.291 61 F C 0.914 176.838 175.800 0.208 0.000 1.187 61 F CA -0.390 57.720 58.000 0.184 0.000 1.406 61 F CB -0.041 39.028 39.000 0.115 0.000 0.982 61 F HN 0.108 nan 8.300 nan 0.000 0.509 62 A N 0.258 123.288 122.820 0.351 0.000 2.312 62 A HA 0.630 4.950 4.320 -0.000 0.000 0.328 62 A C 0.229 178.035 177.584 0.371 0.000 1.158 62 A CA -0.608 51.606 52.037 0.294 0.000 0.821 62 A CB 0.498 19.601 19.000 0.172 0.000 1.170 62 A HN 0.246 nan 8.150 nan 0.000 0.490 63 S N 0.835 116.694 115.700 0.266 0.000 2.537 63 S HA 0.717 5.187 4.470 -0.000 0.000 0.275 63 S C -0.675 174.074 174.600 0.248 0.000 1.272 63 S CA -0.263 58.113 58.200 0.293 0.000 1.050 63 S CB 0.267 63.592 63.200 0.207 0.000 0.961 63 S HN 0.363 nan 8.310 nan 0.000 0.496 64 F N 2.561 122.579 119.950 0.115 0.000 2.470 64 F HA 0.574 5.101 4.527 -0.000 0.000 0.329 64 F C -1.719 174.134 175.800 0.089 0.000 1.072 64 F CA -2.099 55.962 58.000 0.102 0.000 0.989 64 F CB 0.995 40.034 39.000 0.065 0.000 1.193 64 F HN 0.460 nan 8.300 nan 0.000 0.481 65 P HA 0.043 nan 4.420 nan 0.000 0.272 65 P C -0.944 176.443 177.300 0.144 0.000 1.223 65 P CA -0.582 62.611 63.100 0.155 0.000 0.784 65 P CB 0.758 32.534 31.700 0.126 0.000 0.923 66 K N 0.799 121.258 120.400 0.099 0.000 2.511 66 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 66 K C 1.125 177.763 176.600 0.062 0.000 1.008 66 K CA 1.092 57.422 56.287 0.073 0.000 1.050 66 K CB -0.742 31.789 32.500 0.052 0.000 0.889 66 K HN 0.799 nan 8.250 nan 0.000 0.484 67 G N 2.616 111.446 108.800 0.050 0.000 2.213 67 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 67 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 67 G C -0.118 174.809 174.900 0.045 0.000 0.991 67 G CA 0.234 45.356 45.100 0.038 0.000 0.629 67 G HN 0.646 nan 8.290 nan 0.000 0.517 68 T N 1.280 115.881 114.554 0.078 0.000 2.786 68 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 68 T C -0.078 174.628 174.700 0.010 0.000 0.992 68 T CA -0.415 61.749 62.100 0.108 0.000 0.954 68 T CB 2.224 71.242 68.868 0.250 0.000 0.934 68 T HN 0.460 nan 8.240 nan 0.000 0.440 69 K N 2.780 123.057 120.400 -0.205 0.000 2.237 69 K HA 0.163 4.483 4.320 -0.000 0.000 0.270 69 K C 0.470 176.593 176.600 -0.795 0.000 1.015 69 K CA -0.648 55.352 56.287 -0.477 0.000 0.949 69 K CB 0.475 32.460 32.500 -0.858 0.000 0.976 69 K HN 0.478 nan 8.250 nan 0.000 0.472 70 N N 4.918 123.056 118.700 -0.937 0.000 2.406 70 N HA -0.054 4.686 4.740 -0.000 0.000 0.274 70 N C 1.144 176.087 175.510 -0.944 0.000 1.249 70 N CA 0.090 52.223 53.050 -1.529 0.000 0.951 70 N CB 0.152 38.211 38.487 -0.713 0.000 1.241 70 N HN 0.645 nan 8.380 nan 0.000 0.485 71 I N 1.619 121.539 120.570 -1.083 0.000 2.454 71 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 71 I C 0.769 176.630 176.117 -0.427 0.000 1.156 71 I CA 1.005 61.880 61.300 -0.710 0.000 1.433 71 I CB -0.423 36.992 38.000 -0.975 0.000 1.082 71 I HN 0.325 nan 8.210 nan 0.000 0.432 72 Y N 1.336 121.523 120.300 -0.188 0.000 2.243 72 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 72 Y C 2.555 178.456 175.900 0.003 0.000 1.124 72 Y CA 0.784 58.803 58.100 -0.134 0.000 1.159 72 Y CB -0.366 37.903 38.460 -0.319 0.000 1.008 72 Y HN 0.053 nan 8.280 nan 0.000 0.527 73 L N -0.584 120.671 121.223 0.053 0.000 2.093 73 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 73 L C 2.612 179.474 176.870 -0.012 0.000 1.085 73 L CA 1.525 56.368 54.840 0.006 0.000 0.755 73 L CB -0.694 41.339 42.059 -0.044 0.000 0.904 73 L HN 0.458 nan 8.230 nan 0.000 0.435 74 H N 0.443 119.443 119.070 -0.117 0.000 2.387 74 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 74 H C 2.071 177.391 175.328 -0.012 0.000 1.090 74 H CA 1.470 57.467 56.048 -0.085 0.000 1.332 74 H CB 0.417 30.100 29.762 -0.132 0.000 1.386 74 H HN 0.321 nan 8.280 nan 0.000 0.516 75 A N 1.109 123.977 122.820 0.080 0.000 1.969 75 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 75 A C 2.700 180.274 177.584 -0.015 0.000 1.169 75 A CA 1.360 53.490 52.037 0.155 0.000 0.635 75 A CB -0.889 18.423 19.000 0.521 0.000 0.810 75 A HN 0.565 nan 8.150 nan 0.000 0.445 76 A N -0.791 121.935 122.820 -0.157 0.000 1.940 76 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 76 A C 2.175 179.443 177.584 -0.527 0.000 1.176 76 A CA 2.235 53.839 52.037 -0.721 0.000 0.631 76 A CB -1.122 17.337 19.000 -0.903 0.000 0.814 76 A HN 0.417 nan 8.150 nan 0.000 0.446 77 T N 0.281 114.651 114.554 -0.307 0.000 3.085 77 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 77 T C 0.279 174.874 174.700 -0.174 0.000 1.127 77 T CA 0.645 62.620 62.100 -0.209 0.000 1.103 77 T CB -0.186 68.577 68.868 -0.175 0.000 0.921 77 T HN 0.491 nan 8.240 nan 0.000 0.510 78 N N 0.554 119.145 118.700 -0.181 0.000 2.726 78 N HA 0.356 5.096 4.740 -0.000 0.000 0.253 78 N C 0.794 176.297 175.510 -0.013 0.000 1.530 78 N CA 0.284 53.269 53.050 -0.108 0.000 0.772 78 N CB 1.361 39.737 38.487 -0.184 0.000 1.220 78 N HN 0.323 nan 8.380 nan 0.000 0.508 79 G N 0.300 109.111 108.800 0.019 0.000 2.299 79 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 79 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 79 G C 0.587 175.555 174.900 0.113 0.000 1.027 79 G CA 0.360 45.503 45.100 0.071 0.000 0.619 79 G HN 1.121 nan 8.290 nan 0.000 0.513 80 G N -0.948 107.927 108.800 0.125 0.000 2.642 80 G HA2 0.403 4.363 3.960 -0.000 0.000 0.231 80 G HA3 0.403 4.363 3.960 -0.000 0.000 0.231 80 G C -0.147 174.886 174.900 0.223 0.000 1.338 80 G CA 0.796 46.013 45.100 0.195 0.000 0.883 80 G HN 2.400 nan 8.290 nan 0.000 0.570 81 Y N -2.864 117.464 120.300 0.046 0.000 2.689 81 Y HA 0.810 5.360 4.550 -0.000 0.000 0.333 81 Y C -0.006 175.879 175.900 -0.025 0.000 1.208 81 Y CA -0.269 57.728 58.100 -0.170 0.000 1.055 81 Y CB 0.955 38.957 38.460 -0.762 0.000 1.304 81 Y HN 1.618 nan 8.280 nan 0.000 0.455 82 T N -0.311 114.268 114.554 0.041 0.000 2.916 82 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 82 T C -1.575 173.228 174.700 0.172 0.000 1.055 82 T CA -0.857 61.262 62.100 0.032 0.000 1.009 82 T CB 2.067 70.942 68.868 0.012 0.000 1.118 82 T HN 0.966 nan 8.240 nan 0.000 0.497 83 N N 0.345 119.143 118.700 0.163 0.000 2.258 83 N HA 0.468 5.208 4.740 -0.000 0.000 0.299 83 N C -1.484 174.153 175.510 0.210 0.000 1.047 83 N CA -0.566 52.587 53.050 0.172 0.000 0.814 83 N CB 1.962 40.465 38.487 0.025 0.000 1.413 83 N HN 0.705 nan 8.380 nan 0.000 0.478 84 T N 2.566 117.221 114.554 0.168 0.000 2.840 84 T HA 0.367 4.716 4.350 -0.000 0.000 0.287 84 T C -0.475 174.314 174.700 0.147 0.000 0.991 84 T CA -0.535 61.648 62.100 0.138 0.000 0.964 84 T CB 1.471 70.387 68.868 0.080 0.000 0.954 84 T HN 0.491 nan 8.240 nan 0.000 0.438 85 R N 2.055 122.653 120.500 0.164 0.000 2.740 85 R HA 0.662 5.002 4.340 -0.000 0.000 0.282 85 R C -1.244 175.107 176.300 0.086 0.000 0.969 85 R CA -0.896 55.291 56.100 0.145 0.000 0.918 85 R CB 1.324 31.773 30.300 0.247 0.000 1.175 85 R HN 0.515 nan 8.270 nan 0.000 0.464 86 K N 2.705 123.128 120.400 0.037 0.000 2.578 86 K HA 0.233 4.553 4.320 -0.000 0.000 0.250 86 K C -1.447 175.126 176.600 -0.045 0.000 0.955 86 K CA -0.450 55.843 56.287 0.011 0.000 0.825 86 K CB 1.612 34.112 32.500 -0.000 0.000 1.151 86 K HN 0.595 nan 8.250 nan 0.000 0.432 87 E N 4.970 125.155 120.200 -0.025 0.000 2.151 87 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 87 E C -0.605 175.906 176.600 -0.149 0.000 0.936 87 E CA -0.669 55.660 56.400 -0.119 0.000 0.777 87 E CB 1.892 31.582 29.700 -0.016 0.000 1.108 87 E HN 0.464 nan 8.360 nan 0.000 0.401 88 I N 3.909 124.318 120.570 -0.268 0.000 2.390 88 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 88 I C -0.704 175.212 176.117 -0.335 0.000 1.016 88 I CA -0.743 60.424 61.300 -0.221 0.000 1.151 88 I CB 0.391 38.297 38.000 -0.157 0.000 1.293 88 I HN 0.430 nan 8.210 nan 0.000 0.458 89 Y N 4.052 124.241 120.300 -0.185 0.000 2.326 89 Y HA 0.003 4.553 4.550 -0.000 0.000 0.333 89 Y C 1.767 177.617 175.900 -0.083 0.000 1.240 89 Y CA -0.301 57.696 58.100 -0.171 0.000 1.365 89 Y CB 0.774 39.143 38.460 -0.151 0.000 1.289 89 Y HN 0.597 nan 8.280 nan 0.000 0.548 90 E N -0.254 119.998 120.200 0.087 0.000 2.331 90 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 90 E C 0.203 176.907 176.600 0.173 0.000 1.008 90 E CA 1.524 57.994 56.400 0.117 0.000 0.843 90 E CB -0.196 29.593 29.700 0.149 0.000 0.761 90 E HN 0.736 nan 8.360 nan 0.000 0.507 91 D N -0.684 119.883 120.400 0.277 0.000 2.388 91 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 91 D C 1.251 177.603 176.300 0.087 0.000 1.133 91 D CA 0.258 54.378 54.000 0.200 0.000 0.831 91 D CB 0.568 41.522 40.800 0.256 0.000 0.962 91 D HN 0.309 nan 8.370 nan 0.000 0.502 92 G N -0.481 108.332 108.800 0.021 0.000 2.254 92 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 92 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 92 G C 0.766 175.507 174.900 -0.265 0.000 1.003 92 G CA -0.118 44.938 45.100 -0.075 0.000 0.622 92 G HN 0.778 nan 8.290 nan 0.000 0.507 93 G N 0.239 108.751 108.800 -0.481 0.000 2.353 93 G HA2 0.439 4.399 3.960 -0.000 0.000 0.239 93 G HA3 0.439 4.399 3.960 -0.000 0.000 0.239 93 G C -0.100 174.246 174.900 -0.922 0.000 1.295 93 G CA 0.347 44.542 45.100 -1.508 0.000 0.884 93 G HN 0.841 nan 8.290 nan 0.000 0.537 94 I N 1.827 121.863 120.570 -0.889 0.000 2.478 94 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 94 I C -0.897 175.123 176.117 -0.161 0.000 1.042 94 I CA -0.782 60.261 61.300 -0.429 0.000 1.067 94 I CB 2.073 39.736 38.000 -0.561 0.000 1.233 94 I HN 0.239 nan 8.210 nan 0.000 0.431 95 L N 7.064 128.355 121.223 0.113 0.000 2.305 95 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 95 L C -0.544 176.399 176.870 0.121 0.000 1.013 95 L CA 0.055 55.018 54.840 0.206 0.000 0.819 95 L CB 1.248 43.515 42.059 0.347 0.000 1.227 95 L HN 0.500 nan 8.230 nan 0.000 0.417 96 E N 4.113 124.378 120.200 0.108 0.000 2.187 96 E HA 0.679 5.029 4.350 -0.000 0.000 0.268 96 E C -1.431 175.182 176.600 0.023 0.000 0.896 96 E CA -0.744 55.701 56.400 0.075 0.000 0.766 96 E CB 2.531 32.287 29.700 0.092 0.000 1.142 96 E HN 0.343 nan 8.360 nan 0.000 0.408 97 V N 2.507 122.419 119.914 -0.003 0.000 2.808 97 V HA 0.363 4.483 4.120 -0.000 0.000 0.308 97 V C -0.811 175.183 176.094 -0.166 0.000 1.099 97 V CA -1.043 61.171 62.300 -0.142 0.000 0.920 97 V CB 2.126 33.852 31.823 -0.160 0.000 1.014 97 V HN 0.593 nan 8.190 nan 0.000 0.425 98 N N 2.103 120.607 118.700 -0.327 0.000 2.342 98 N HA 0.711 5.451 4.740 -0.000 0.000 0.293 98 N C -1.651 173.584 175.510 -0.457 0.000 1.026 98 N CA -0.345 52.566 53.050 -0.232 0.000 0.857 98 N CB 1.273 39.664 38.487 -0.161 0.000 1.256 98 N HN 0.476 nan 8.380 nan 0.000 0.484 99 F N 1.935 121.730 119.950 -0.258 0.000 2.444 99 F HA 0.544 5.071 4.527 -0.000 0.000 0.342 99 F C 0.517 175.956 175.800 -0.601 0.000 1.121 99 F CA -0.656 57.058 58.000 -0.477 0.000 0.997 99 F CB 1.550 40.270 39.000 -0.466 0.000 1.130 99 F HN 0.169 nan 8.300 nan 0.000 0.454 100 R N 2.596 122.735 120.500 -0.602 0.000 2.686 100 R HA 0.625 4.965 4.340 -0.000 0.000 0.286 100 R C -1.717 174.123 176.300 -0.767 0.000 0.969 100 R CA -0.983 54.808 56.100 -0.516 0.000 0.898 100 R CB 2.148 32.292 30.300 -0.261 0.000 1.183 100 R HN 0.559 nan 8.270 nan 0.000 0.456 101 Y N -0.346 119.809 120.300 -0.241 0.000 2.536 101 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 101 Y C 0.256 175.910 175.900 -0.411 0.000 1.000 101 Y CA -0.866 57.023 58.100 -0.351 0.000 1.051 101 Y CB 2.552 40.709 38.460 -0.505 0.000 1.259 101 Y HN 0.529 nan 8.280 nan 0.000 0.468 102 T N -1.623 112.743 114.554 -0.313 0.000 2.893 102 T HA 0.685 5.035 4.350 -0.000 0.000 0.293 102 T C -1.492 172.962 174.700 -0.411 0.000 1.027 102 T CA -0.907 61.042 62.100 -0.250 0.000 0.988 102 T CB 0.862 69.684 68.868 -0.077 0.000 1.043 102 T HN 0.412 nan 8.240 nan 0.000 0.461 103 Y N 0.498 120.840 120.300 0.070 0.000 2.446 103 Y HA 0.715 5.265 4.550 -0.000 0.000 0.338 103 Y C 0.762 176.709 175.900 0.079 0.000 1.055 103 Y CA -0.948 57.189 58.100 0.062 0.000 1.101 103 Y CB 1.825 40.313 38.460 0.046 0.000 1.221 103 Y HN 0.740 nan 8.280 nan 0.000 0.460 104 E N 0.779 121.121 120.200 0.238 0.000 2.431 104 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 104 E C -1.692 175.059 176.600 0.251 0.000 0.953 104 E CA -1.311 55.216 56.400 0.211 0.000 0.810 104 E CB 2.023 31.819 29.700 0.159 0.000 1.369 104 E HN 0.444 nan 8.360 nan 0.000 0.440 105 F N 2.584 122.602 119.950 0.112 0.000 2.543 105 F HA 0.041 4.568 4.527 -0.000 0.000 0.375 105 F C 1.157 177.029 175.800 0.120 0.000 1.075 105 F CA 0.592 58.654 58.000 0.104 0.000 1.225 105 F CB -0.242 38.797 39.000 0.064 0.000 1.099 105 F HN 0.608 nan 8.300 nan 0.000 0.561 106 N N 3.344 121.756 118.700 -0.481 0.000 2.708 106 N HA -0.300 4.440 4.740 -0.000 0.000 0.251 106 N C -0.739 174.798 175.510 0.044 0.000 1.123 106 N CA 1.035 53.886 53.050 -0.332 0.000 0.739 106 N CB -0.570 37.546 38.487 -0.618 0.000 1.113 106 N HN 0.740 nan 8.380 nan 0.000 0.561 107 K N 0.604 121.086 120.400 0.136 0.000 2.523 107 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 107 K C -1.364 175.304 176.600 0.114 0.000 0.932 107 K CA -0.656 55.709 56.287 0.129 0.000 0.812 107 K CB 1.455 34.007 32.500 0.087 0.000 1.326 107 K HN 0.109 nan 8.250 nan 0.000 0.433 108 I N 5.284 125.882 120.570 0.048 0.000 2.436 108 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 108 I C -0.563 175.591 176.117 0.062 0.000 1.010 108 I CA -0.924 60.357 61.300 -0.032 0.000 1.098 108 I CB 1.724 39.642 38.000 -0.137 0.000 1.266 108 I HN 0.479 nan 8.210 nan 0.000 0.434 109 I N 5.134 125.729 120.570 0.041 0.000 2.355 109 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 109 I C 0.535 176.743 176.117 0.152 0.000 0.999 109 I CA -0.374 60.993 61.300 0.111 0.000 1.163 109 I CB 1.765 39.783 38.000 0.031 0.000 1.316 109 I HN 0.619 nan 8.210 nan 0.000 0.454 110 G N 3.290 112.252 108.800 0.270 0.000 2.371 110 G HA2 0.425 4.384 3.960 -0.000 0.000 0.326 110 G HA3 0.425 4.384 3.960 -0.000 0.000 0.326 110 G C -1.352 173.498 174.900 -0.084 0.000 1.127 110 G CA -0.171 44.935 45.100 0.011 0.000 0.885 110 G HN 0.571 nan 8.290 nan 0.000 0.477 111 D N 1.074 121.329 120.400 -0.241 0.000 2.462 111 D HA 0.406 5.046 4.640 -0.000 0.000 0.245 111 D C -0.619 175.515 176.300 -0.277 0.000 1.122 111 D CA -0.321 53.591 54.000 -0.147 0.000 0.864 111 D CB 1.584 42.320 40.800 -0.107 0.000 1.098 111 D HN 0.147 nan 8.370 nan 0.000 0.541 112 V N 4.017 123.757 119.914 -0.290 0.000 2.357 112 V HA 0.370 4.490 4.120 -0.000 0.000 0.284 112 V C 0.137 175.815 176.094 -0.693 0.000 1.018 112 V CA -0.923 61.052 62.300 -0.542 0.000 0.841 112 V CB 1.409 32.920 31.823 -0.520 0.000 0.991 112 V HN 0.527 nan 8.190 nan 0.000 0.437 113 E N 3.747 123.531 120.200 -0.693 0.000 2.109 113 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 113 E C -1.142 175.184 176.600 -0.457 0.000 0.954 113 E CA -0.407 55.561 56.400 -0.720 0.000 0.779 113 E CB 1.301 30.735 29.700 -0.442 0.000 1.093 113 E HN 0.793 nan 8.360 nan 0.000 0.401 114 C N 7.717 126.799 119.300 -0.363 0.000 2.322 114 C HA 0.554 5.014 4.460 -0.000 0.000 0.324 114 C C -1.059 173.909 174.990 -0.037 0.000 1.249 114 C CA -0.708 58.231 59.018 -0.131 0.000 1.453 114 C CB -0.408 27.359 27.740 0.046 0.000 2.145 114 C HN 0.633 nan 8.230 nan 0.000 0.466 115 I N 6.083 126.664 120.570 0.019 0.000 2.382 115 I HA 0.489 4.659 4.170 -0.000 0.000 0.286 115 I C 0.727 176.956 176.117 0.186 0.000 1.002 115 I CA 0.006 61.360 61.300 0.090 0.000 1.135 115 I CB 0.907 38.954 38.000 0.078 0.000 1.288 115 I HN 0.885 nan 8.210 nan 0.000 0.448 116 G N 5.538 114.466 108.800 0.214 0.000 2.416 116 G HA2 0.724 4.684 3.960 -0.000 0.000 0.329 116 G HA3 0.724 4.684 3.960 -0.000 0.000 0.329 116 G C -1.084 174.011 174.900 0.324 0.000 1.173 116 G CA -0.257 44.995 45.100 0.253 0.000 0.929 116 G HN 0.813 nan 8.290 nan 0.000 0.475 117 H N -1.790 117.426 119.070 0.243 0.000 3.042 117 H HA 0.609 5.165 4.556 -0.000 0.000 0.346 117 H C 0.630 175.999 175.328 0.067 0.000 1.294 117 H CA -0.422 55.727 56.048 0.169 0.000 1.141 117 H CB 1.411 31.227 29.762 0.089 0.000 1.872 117 H HN 1.554 nan 8.280 nan 0.000 0.541 118 G N -0.297 108.600 108.800 0.161 0.000 2.179 118 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 118 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 118 G C -0.296 174.579 174.900 -0.041 0.000 0.977 118 G CA 0.118 45.232 45.100 0.024 0.000 0.641 118 G HN 0.521 nan 8.290 nan 0.000 0.533 119 F N 3.538 123.535 119.950 0.079 0.000 2.502 119 F HA 0.362 4.889 4.527 -0.000 0.000 0.371 119 F C -0.615 175.319 175.800 0.223 0.000 1.083 119 F CA -1.480 56.580 58.000 0.100 0.000 1.174 119 F CB 0.681 39.673 39.000 -0.014 0.000 1.096 119 F HN -0.034 nan 8.300 nan 0.000 0.545 120 P HA 0.005 nan 4.420 nan 0.000 0.272 120 P C 0.458 177.954 177.300 0.327 0.000 1.230 120 P CA -0.088 63.154 63.100 0.236 0.000 0.788 120 P CB 1.039 32.827 31.700 0.147 0.000 0.949 121 S N 0.772 116.571 115.700 0.165 0.000 2.442 121 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 121 S C 1.257 175.948 174.600 0.152 0.000 1.007 121 S CA 0.857 59.089 58.200 0.054 0.000 0.965 121 S CB -0.662 62.501 63.200 -0.061 0.000 0.773 121 S HN 0.423 nan 8.310 nan 0.000 0.504 122 Q N 1.407 121.294 119.800 0.145 0.000 2.246 122 Q HA 0.365 4.705 4.340 -0.000 0.000 0.202 122 Q C 0.369 176.426 176.000 0.095 0.000 0.883 122 Q CA -0.038 55.828 55.803 0.105 0.000 0.952 122 Q CB 0.132 28.902 28.738 0.052 0.000 1.078 122 Q HN 0.556 nan 8.270 nan 0.000 0.493 123 S N 1.816 117.622 115.700 0.176 0.000 2.568 123 S HA 0.073 4.543 4.470 -0.000 0.000 0.282 123 S C -1.507 172.995 174.600 -0.162 0.000 1.338 123 S CA -1.095 57.102 58.200 -0.005 0.000 1.045 123 S CB 0.838 64.081 63.200 0.072 0.000 0.873 123 S HN -0.034 nan 8.310 nan 0.000 0.516 124 P HA -0.131 nan 4.420 nan 0.000 0.217 124 P C 1.276 178.382 177.300 -0.323 0.000 1.148 124 P CA 1.209 64.078 63.100 -0.386 0.000 0.828 124 P CB -0.241 31.093 31.700 -0.609 0.000 0.783 125 I N -5.929 114.376 120.570 -0.442 0.000 2.850 125 I HA -0.125 4.045 4.170 -0.000 0.000 0.266 125 I C 1.185 177.020 176.117 -0.469 0.000 1.257 125 I CA 1.617 62.608 61.300 -0.515 0.000 1.465 125 I CB -0.863 36.642 38.000 -0.824 0.000 1.091 125 I HN -0.146 nan 8.210 nan 0.000 0.467 126 F N 0.714 120.617 119.950 -0.079 0.000 2.678 126 F HA 0.312 4.839 4.527 -0.000 0.000 0.305 126 F C 1.756 177.528 175.800 -0.046 0.000 1.090 126 F CA -0.350 57.627 58.000 -0.039 0.000 1.272 126 F CB 0.249 39.237 39.000 -0.021 0.000 1.060 126 F HN -0.132 nan 8.300 nan 0.000 0.576 127 K N -0.366 120.070 120.400 0.060 0.000 2.358 127 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 127 K C -0.249 176.345 176.600 -0.011 0.000 1.030 127 K CA 0.317 56.616 56.287 0.020 0.000 1.097 127 K CB -0.034 32.456 32.500 -0.016 0.000 0.862 127 K HN 0.038 nan 8.250 nan 0.000 0.534 128 D N 0.991 121.377 120.400 -0.023 0.000 2.870 128 D HA -0.123 4.517 4.640 -0.000 0.000 0.228 128 D C 0.596 176.866 176.300 -0.051 0.000 1.147 128 D CA 1.551 55.539 54.000 -0.020 0.000 0.757 128 D CB -1.431 39.371 40.800 0.004 0.000 1.091 128 D HN 0.416 nan 8.370 nan 0.000 0.429 129 T N -2.910 111.589 114.554 -0.092 0.000 3.044 129 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 129 T C 1.236 175.840 174.700 -0.160 0.000 1.081 129 T CA -0.259 61.777 62.100 -0.108 0.000 1.040 129 T CB 0.589 69.397 68.868 -0.101 0.000 0.962 129 T HN 0.256 nan 8.240 nan 0.000 0.506 130 I N 3.240 123.673 120.570 -0.229 0.000 2.471 130 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 130 I C 1.532 177.274 176.117 -0.626 0.000 1.079 130 I CA -0.455 60.617 61.300 -0.379 0.000 1.398 130 I CB 1.593 39.277 38.000 -0.526 0.000 1.403 130 I HN 0.061 nan 8.210 nan 0.000 0.530 131 V N 3.052 122.654 119.914 -0.520 0.000 3.263 131 V HA 0.276 4.396 4.120 -0.000 0.000 0.248 131 V C 0.363 176.097 176.094 -0.599 0.000 1.145 131 V CA 0.576 62.583 62.300 -0.489 0.000 1.107 131 V CB -0.523 31.187 31.823 -0.188 0.000 0.797 131 V HN 0.907 nan 8.190 nan 0.000 0.467 132 K N -0.795 119.336 120.400 -0.448 0.000 2.685 132 K HA 0.446 4.766 4.320 -0.000 0.000 0.290 132 K C -1.388 175.368 176.600 0.261 0.000 1.018 132 K CA -0.368 55.887 56.287 -0.054 0.000 0.860 132 K CB 1.121 33.675 32.500 0.090 0.000 1.498 132 K HN -0.035 nan 8.250 nan 0.000 0.390 133 S N 0.787 116.727 115.700 0.400 0.000 2.499 133 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 133 S C -0.258 174.446 174.600 0.173 0.000 1.219 133 S CA -0.726 57.673 58.200 0.331 0.000 1.062 133 S CB 0.592 63.987 63.200 0.326 0.000 0.978 133 S HN 0.531 nan 8.310 nan 0.000 0.489 134 C N 4.060 123.418 119.300 0.097 0.000 2.443 134 C HA 0.491 4.951 4.460 -0.000 0.000 0.369 134 C C -1.881 173.102 174.990 -0.011 0.000 1.241 134 C CA -1.387 57.672 59.018 0.069 0.000 2.413 134 C CB -0.086 27.698 27.740 0.073 0.000 2.451 134 C HN 0.619 nan 8.230 nan 0.000 0.595 135 P HA 0.258 nan 4.420 nan 0.000 0.269 135 P C -0.333 176.855 177.300 -0.187 0.000 1.215 135 P CA 0.345 63.362 63.100 -0.139 0.000 0.780 135 P CB 0.392 32.020 31.700 -0.119 0.000 0.898 136 T N -2.040 112.335 114.554 -0.300 0.000 2.906 136 T HA 0.654 5.004 4.350 -0.000 0.000 0.295 136 T C -0.954 173.561 174.700 -0.308 0.000 1.075 136 T CA -0.780 61.150 62.100 -0.283 0.000 1.005 136 T CB 1.100 69.723 68.868 -0.407 0.000 1.136 136 T HN 0.042 nan 8.240 nan 0.000 0.498 137 V N 1.920 121.728 119.914 -0.176 0.000 2.447 137 V HA 0.423 4.543 4.120 -0.000 0.000 0.292 137 V C -0.796 175.285 176.094 -0.021 0.000 1.021 137 V CA -0.738 61.535 62.300 -0.045 0.000 0.850 137 V CB 1.283 33.158 31.823 0.087 0.000 1.005 137 V HN 1.102 nan 8.190 nan 0.000 0.426 138 D N 3.829 124.175 120.400 -0.089 0.000 2.256 138 D HA 0.390 5.030 4.640 -0.000 0.000 0.250 138 D C -0.539 175.853 176.300 0.153 0.000 1.093 138 D CA -0.234 53.785 54.000 0.033 0.000 0.882 138 D CB 1.689 42.395 40.800 -0.156 0.000 1.185 138 D HN 0.395 nan 8.370 nan 0.000 0.437 139 L N 4.330 125.659 121.223 0.177 0.000 2.257 139 L HA 0.450 4.789 4.340 -0.000 0.000 0.290 139 L C -1.006 175.827 176.870 -0.061 0.000 1.044 139 L CA -0.138 54.712 54.840 0.016 0.000 0.810 139 L CB 0.726 42.835 42.059 0.084 0.000 1.193 139 L HN 0.482 nan 8.230 nan 0.000 0.425 140 M N 6.783 126.270 119.600 -0.189 0.000 2.205 140 M HA 0.450 4.930 4.480 -0.000 0.000 0.344 140 M C -1.201 175.050 176.300 -0.082 0.000 1.085 140 M CA -0.329 54.934 55.300 -0.062 0.000 1.001 140 M CB 1.555 34.174 32.600 0.033 0.000 1.626 140 M HN 0.465 nan 8.290 nan 0.000 0.442 141 L N 5.861 127.078 121.223 -0.009 0.000 2.349 141 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 141 L C -2.166 174.734 176.870 0.050 0.000 0.996 141 L CA -1.914 52.914 54.840 -0.019 0.000 0.825 141 L CB 1.948 43.990 42.059 -0.028 0.000 1.243 141 L HN 0.374 nan 8.230 nan 0.000 0.412 142 P HA 0.098 nan 4.420 nan 0.000 0.274 142 P C 0.151 177.471 177.300 0.033 0.000 1.291 142 P CA -0.379 62.771 63.100 0.083 0.000 0.815 142 P CB 1.192 32.948 31.700 0.094 0.000 0.897 143 M N 1.723 121.349 119.600 0.043 0.000 2.095 143 M HA -0.007 4.473 4.480 -0.000 0.000 0.257 143 M C 1.453 177.767 176.300 0.024 0.000 1.089 143 M CA 1.572 56.891 55.300 0.031 0.000 1.138 143 M CB -1.500 31.126 32.600 0.043 0.000 1.303 143 M HN 0.334 nan 8.290 nan 0.000 0.422 144 S N -1.265 114.455 115.700 0.033 0.000 2.753 144 S HA 0.635 5.105 4.470 -0.000 0.000 0.302 144 S C 1.166 175.775 174.600 0.016 0.000 1.104 144 S CA -0.298 57.917 58.200 0.024 0.000 0.968 144 S CB 0.549 63.770 63.200 0.034 0.000 1.278 144 S HN 0.366 nan 8.310 nan 0.000 0.549 145 G N 0.356 109.161 108.800 0.008 0.000 2.534 145 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 145 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 145 G C 0.758 175.646 174.900 -0.020 0.000 1.128 145 G CA 0.675 45.767 45.100 -0.013 0.000 0.784 145 G HN 0.942 nan 8.290 nan 0.000 0.542 146 N N -1.617 117.104 118.700 0.035 0.000 2.170 146 N HA 0.255 4.995 4.740 -0.000 0.000 0.222 146 N C -0.359 175.285 175.510 0.222 0.000 1.218 146 N CA -0.454 52.659 53.050 0.105 0.000 0.889 146 N CB 0.609 39.182 38.487 0.143 0.000 1.083 146 N HN -0.022 nan 8.380 nan 0.000 0.520 147 I N 1.779 122.441 120.570 0.152 0.000 2.498 147 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 147 I C -0.645 175.570 176.117 0.163 0.000 1.032 147 I CA -0.841 60.577 61.300 0.196 0.000 1.073 147 I CB 1.995 40.073 38.000 0.130 0.000 1.251 147 I HN 0.113 nan 8.210 nan 0.000 0.426 148 I N 4.565 125.269 120.570 0.222 0.000 2.436 148 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 148 I C 0.074 176.282 176.117 0.152 0.000 1.010 148 I CA -0.674 60.731 61.300 0.175 0.000 1.098 148 I CB 2.193 40.313 38.000 0.200 0.000 1.266 148 I HN 0.624 nan 8.210 nan 0.000 0.434 149 A N 4.897 127.780 122.820 0.105 0.000 2.288 149 A HA 0.726 5.046 4.320 -0.000 0.000 0.320 149 A C -0.166 177.463 177.584 0.073 0.000 1.217 149 A CA -0.402 51.684 52.037 0.082 0.000 0.840 149 A CB 0.989 20.020 19.000 0.052 0.000 1.179 149 A HN 0.710 nan 8.150 nan 0.000 0.504 150 S N 1.585 117.337 115.700 0.086 0.000 2.566 150 S HA 0.867 5.337 4.470 -0.000 0.000 0.298 150 S C -0.448 174.190 174.600 0.063 0.000 1.083 150 S CA -0.198 58.060 58.200 0.096 0.000 0.978 150 S CB 1.798 65.086 63.200 0.147 0.000 1.073 150 S HN 1.624 nan 8.310 nan 0.000 0.491 151 S N 1.270 117.022 115.700 0.086 0.000 2.537 151 S HA 0.808 5.277 4.470 -0.000 0.000 0.270 151 S C -1.932 172.717 174.600 0.081 0.000 1.142 151 S CA -0.683 57.490 58.200 -0.044 0.000 0.870 151 S CB 0.951 64.126 63.200 -0.041 0.000 1.112 151 S HN 1.617 nan 8.310 nan 0.000 0.466 152 Y N -0.063 120.222 120.300 -0.025 0.000 2.687 152 Y HA 0.753 5.303 4.550 -0.000 0.000 0.338 152 Y C -0.743 175.113 175.900 -0.074 0.000 1.189 152 Y CA -0.991 57.087 58.100 -0.036 0.000 1.097 152 Y CB 0.345 38.786 38.460 -0.031 0.000 1.342 152 Y HN 0.802 nan 8.280 nan 0.000 0.461 153 A N 2.530 125.406 122.820 0.095 0.000 2.279 153 A HA 0.885 5.205 4.320 -0.000 0.000 0.303 153 A C -0.530 177.097 177.584 0.071 0.000 1.108 153 A CA -0.787 51.242 52.037 -0.014 0.000 0.830 153 A CB 1.199 20.172 19.000 -0.046 0.000 1.106 153 A HN 0.868 nan 8.150 nan 0.000 0.493 154 R N 0.300 120.767 120.500 -0.054 0.000 2.651 154 R HA 0.649 4.989 4.340 -0.000 0.000 0.278 154 R C -1.407 174.779 176.300 -0.190 0.000 1.010 154 R CA -0.286 55.764 56.100 -0.083 0.000 0.896 154 R CB 1.961 32.227 30.300 -0.057 0.000 1.211 154 R HN 1.067 nan 8.270 nan 0.000 0.456 155 A N 3.914 126.625 122.820 -0.181 0.000 2.414 155 A HA 0.692 5.012 4.320 -0.000 0.000 0.306 155 A C -1.591 175.963 177.584 -0.050 0.000 1.054 155 A CA -0.611 51.375 52.037 -0.085 0.000 0.724 155 A CB 1.031 20.006 19.000 -0.041 0.000 1.267 155 A HN 0.585 nan 8.150 nan 0.000 0.418 156 F N 0.838 120.947 119.950 0.265 0.000 2.450 156 F HA 0.470 4.997 4.527 -0.000 0.000 0.332 156 F C 0.735 176.697 175.800 0.271 0.000 1.093 156 F CA -0.258 57.888 58.000 0.243 0.000 1.003 156 F CB 1.914 41.069 39.000 0.258 0.000 1.151 156 F HN 0.674 nan 8.300 nan 0.000 0.474 157 Q N 4.140 124.148 119.800 0.347 0.000 2.241 157 Q HA 0.517 4.857 4.340 -0.000 0.000 0.254 157 Q C -1.234 174.744 176.000 -0.036 0.000 0.917 157 Q CA -0.553 55.295 55.803 0.075 0.000 0.919 157 Q CB 1.243 29.993 28.738 0.020 0.000 1.237 157 Q HN 0.683 nan 8.270 nan 0.000 0.434 158 L N 2.979 124.125 121.223 -0.128 0.000 2.400 158 L HA 0.316 4.655 4.340 -0.000 0.000 0.264 158 L C 1.289 178.076 176.870 -0.139 0.000 1.061 158 L CA -0.678 54.091 54.840 -0.117 0.000 0.799 158 L CB 0.656 42.663 42.059 -0.087 0.000 1.240 158 L HN 0.741 nan 8.230 nan 0.000 0.461 159 K N 0.496 120.827 120.400 -0.114 0.000 2.218 159 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 159 K C 0.818 177.366 176.600 -0.086 0.000 1.046 159 K CA 1.767 57.998 56.287 -0.092 0.000 0.933 159 K CB -0.122 32.336 32.500 -0.071 0.000 0.728 159 K HN 0.660 nan 8.250 nan 0.000 0.454 160 D N -1.593 118.750 120.400 -0.096 0.000 2.340 160 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 160 D C 1.042 177.268 176.300 -0.123 0.000 1.081 160 D CA 0.602 54.549 54.000 -0.087 0.000 0.842 160 D CB 0.427 41.186 40.800 -0.068 0.000 0.934 160 D HN 0.232 nan 8.370 nan 0.000 0.511 161 G N 0.350 109.039 108.800 -0.185 0.000 2.217 161 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 161 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 161 G C 0.561 175.143 174.900 -0.529 0.000 0.990 161 G CA 0.434 45.365 45.100 -0.282 0.000 0.627 161 G HN 0.806 nan 8.290 nan 0.000 0.522 162 S N -0.164 115.307 115.700 -0.382 0.000 2.617 162 S HA 0.748 5.218 4.470 -0.000 0.000 0.259 162 S C -0.074 174.187 174.600 -0.564 0.000 1.301 162 S CA -0.236 57.741 58.200 -0.371 0.000 0.984 162 S CB 1.016 64.157 63.200 -0.099 0.000 0.954 162 S HN 0.567 nan 8.310 nan 0.000 0.572 163 F N -0.174 119.842 119.950 0.110 0.000 2.522 163 F HA 0.508 5.035 4.527 -0.000 0.000 0.324 163 F C -0.551 175.404 175.800 0.258 0.000 1.077 163 F CA -1.022 57.075 58.000 0.161 0.000 0.944 163 F CB 1.405 40.474 39.000 0.114 0.000 1.175 163 F HN 0.661 nan 8.300 nan 0.000 0.468 164 Y N 2.462 122.980 120.300 0.363 0.000 2.345 164 Y HA 0.512 5.062 4.550 -0.000 0.000 0.331 164 Y C -0.255 175.878 175.900 0.389 0.000 0.959 164 Y CA -1.380 56.925 58.100 0.342 0.000 1.204 164 Y CB 0.814 39.476 38.460 0.338 0.000 1.135 164 Y HN 0.699 nan 8.280 nan 0.000 0.477 165 T N 2.453 117.086 114.554 0.130 0.000 2.950 165 T HA 0.988 5.338 4.350 -0.000 0.000 0.288 165 T C -0.604 173.919 174.700 -0.295 0.000 1.035 165 T CA -0.425 61.631 62.100 -0.073 0.000 1.028 165 T CB 1.839 70.693 68.868 -0.023 0.000 1.109 165 T HN 0.971 nan 8.240 nan 0.000 0.514 166 A N 0.933 123.495 122.820 -0.430 0.000 2.556 166 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 166 A C -1.131 176.215 177.584 -0.397 0.000 1.091 166 A CA -0.886 50.762 52.037 -0.649 0.000 0.704 166 A CB 1.596 19.769 19.000 -1.380 0.000 1.300 166 A HN 0.742 nan 8.150 nan 0.000 0.406 167 E N 0.548 120.533 120.200 -0.358 0.000 2.158 167 E HA 0.553 4.903 4.350 -0.000 0.000 0.271 167 E C -1.221 175.182 176.600 -0.328 0.000 0.911 167 E CA -0.390 55.847 56.400 -0.272 0.000 0.767 167 E CB 1.944 31.530 29.700 -0.190 0.000 1.120 167 E HN 0.383 nan 8.360 nan 0.000 0.405 168 V N 3.021 122.680 119.914 -0.424 0.000 2.604 168 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 168 V C -0.097 175.706 176.094 -0.486 0.000 1.043 168 V CA -0.837 61.161 62.300 -0.505 0.000 0.888 168 V CB 2.095 33.450 31.823 -0.780 0.000 0.995 168 V HN 0.457 nan 8.190 nan 0.000 0.429 169 K N 3.085 123.320 120.400 -0.275 0.000 2.371 169 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 169 K C -1.236 175.329 176.600 -0.058 0.000 0.934 169 K CA -0.877 55.314 56.287 -0.160 0.000 0.798 169 K CB 2.220 34.666 32.500 -0.090 0.000 1.204 169 K HN 0.643 nan 8.250 nan 0.000 0.427 170 N N 1.763 120.472 118.700 0.015 0.000 2.225 170 N HA 0.218 4.958 4.740 -0.000 0.000 0.298 170 N C -1.560 174.017 175.510 0.113 0.000 1.076 170 N CA -0.645 52.469 53.050 0.107 0.000 0.792 170 N CB 2.048 40.660 38.487 0.208 0.000 1.498 170 N HN 0.537 nan 8.380 nan 0.000 0.474 171 N N 2.719 121.494 118.700 0.124 0.000 2.573 171 N HA 0.318 5.058 4.740 -0.000 0.000 0.262 171 N C -1.155 174.441 175.510 0.145 0.000 1.029 171 N CA -0.308 52.814 53.050 0.120 0.000 0.882 171 N CB 1.037 39.578 38.487 0.091 0.000 1.204 171 N HN 0.488 nan 8.380 nan 0.000 0.519 172 I N 1.913 122.589 120.570 0.176 0.000 2.301 172 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 172 I C 0.058 176.266 176.117 0.153 0.000 1.046 172 I CA -0.524 60.868 61.300 0.154 0.000 1.282 172 I CB 0.823 38.949 38.000 0.210 0.000 1.409 172 I HN 0.268 nan 8.210 nan 0.000 0.484 173 D N 7.550 127.997 120.400 0.079 0.000 2.373 173 D HA 0.308 4.948 4.640 -0.000 0.000 0.227 173 D C -0.914 175.422 176.300 0.061 0.000 1.091 173 D CA -0.344 53.731 54.000 0.127 0.000 0.840 173 D CB 0.767 41.630 40.800 0.105 0.000 1.060 173 D HN 0.101 nan 8.370 nan 0.000 0.502 174 F N 2.902 122.939 119.950 0.144 0.000 2.394 174 F HA 0.248 4.774 4.527 -0.000 0.000 0.340 174 F C 1.790 177.661 175.800 0.118 0.000 1.105 174 F CA -0.765 57.328 58.000 0.155 0.000 1.124 174 F CB 1.420 40.469 39.000 0.081 0.000 1.145 174 F HN 0.170 nan 8.300 nan 0.000 0.505 175 K N 1.388 121.947 120.400 0.265 0.000 2.057 175 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 175 K C 0.021 176.717 176.600 0.160 0.000 1.050 175 K CA 1.213 57.604 56.287 0.172 0.000 0.935 175 K CB -0.005 32.575 32.500 0.134 0.000 0.715 175 K HN 0.588 nan 8.250 nan 0.000 0.439 176 N N 0.097 118.910 118.700 0.188 0.000 2.402 176 N HA 0.324 5.064 4.740 -0.000 0.000 0.294 176 N C -2.689 172.896 175.510 0.125 0.000 1.203 176 N CA -1.748 51.381 53.050 0.131 0.000 0.838 176 N CB 0.940 39.486 38.487 0.099 0.000 1.306 176 N HN -0.169 nan 8.380 nan 0.000 0.510 177 P HA 0.065 nan 4.420 nan 0.000 0.263 177 P C -0.051 177.203 177.300 -0.076 0.000 1.175 177 P CA 0.334 63.428 63.100 -0.009 0.000 0.761 177 P CB 0.445 32.133 31.700 -0.020 0.000 0.794 178 I N 2.821 123.245 120.570 -0.243 0.000 2.710 178 I HA -0.043 4.127 4.170 -0.000 0.000 0.286 178 I C 1.574 177.539 176.117 -0.255 0.000 1.181 178 I CA -0.014 61.004 61.300 -0.469 0.000 1.430 178 I CB 0.016 37.635 38.000 -0.635 0.000 1.367 178 I HN 0.465 nan 8.210 nan 0.000 0.577 179 H N 6.204 125.054 119.070 -0.366 0.000 3.140 179 H HA -0.095 4.461 4.556 -0.000 0.000 0.316 179 H C 0.888 176.086 175.328 -0.216 0.000 0.986 179 H CA 0.317 56.122 56.048 -0.404 0.000 1.397 179 H CB 0.886 30.260 29.762 -0.646 0.000 1.377 179 H HN 0.706 nan 8.280 nan 0.000 0.585 180 E N 1.977 121.879 120.200 -0.497 0.000 2.204 180 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 180 E C 1.874 178.442 176.600 -0.054 0.000 0.990 180 E CA 1.377 57.634 56.400 -0.237 0.000 0.821 180 E CB -0.183 29.352 29.700 -0.275 0.000 0.750 180 E HN 0.566 nan 8.360 nan 0.000 0.477 181 S N 0.148 115.927 115.700 0.130 0.000 2.442 181 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 181 S C 0.675 175.353 174.600 0.129 0.000 1.007 181 S CA 0.143 58.442 58.200 0.164 0.000 0.965 181 S CB -0.646 62.690 63.200 0.227 0.000 0.773 181 S HN 0.330 nan 8.310 nan 0.000 0.504 182 F N 4.718 124.658 119.950 -0.016 0.000 2.613 182 F HA 0.404 4.931 4.527 -0.000 0.000 0.341 182 F C 0.833 176.585 175.800 -0.080 0.000 1.288 182 F CA -0.972 56.992 58.000 -0.061 0.000 1.103 182 F CB -0.633 38.290 39.000 -0.127 0.000 1.423 182 F HN 0.221 nan 8.300 nan 0.000 0.651 183 S N 4.709 120.220 115.700 -0.314 0.000 2.952 183 S HA -0.146 4.324 4.470 -0.000 0.000 0.351 183 S C 1.077 175.481 174.600 -0.325 0.000 1.211 183 S CA 0.123 58.148 58.200 -0.292 0.000 1.002 183 S CB 0.392 63.412 63.200 -0.301 0.000 0.702 183 S HN 0.684 nan 8.310 nan 0.000 0.495 184 K N 2.903 123.195 120.400 -0.181 0.000 2.355 184 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 184 K C 1.936 178.462 176.600 -0.123 0.000 1.039 184 K CA 0.844 57.051 56.287 -0.133 0.000 1.075 184 K CB -0.137 32.318 32.500 -0.076 0.000 0.870 184 K HN 0.779 nan 8.250 nan 0.000 0.540 185 S N -0.184 115.439 115.700 -0.128 0.000 2.561 185 S HA 0.164 4.634 4.470 -0.000 0.000 0.225 185 S C 0.885 175.415 174.600 -0.116 0.000 0.977 185 S CA 0.318 58.457 58.200 -0.102 0.000 0.926 185 S CB 0.157 63.305 63.200 -0.086 0.000 0.769 185 S HN 0.238 nan 8.310 nan 0.000 0.533 186 G N 0.959 109.659 108.800 -0.166 0.000 2.495 186 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 186 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 186 G C -3.492 171.247 174.900 -0.270 0.000 1.397 186 G CA -0.985 44.007 45.100 -0.179 0.000 0.790 186 G HN 0.129 nan 8.290 nan 0.000 0.486 187 P HA 0.535 nan 4.420 nan 0.000 0.278 187 P C -0.695 176.236 177.300 -0.616 0.000 1.258 187 P CA -0.317 62.516 63.100 -0.445 0.000 0.811 187 P CB 1.544 32.958 31.700 -0.476 0.000 1.063 188 M N 0.233 119.415 119.600 -0.696 0.000 2.658 188 M HA 0.475 4.955 4.480 -0.000 0.000 0.295 188 M C -0.820 174.944 176.300 -0.894 0.000 1.248 188 M CA -0.521 54.374 55.300 -0.675 0.000 0.843 188 M CB 2.080 34.429 32.600 -0.418 0.000 1.749 188 M HN 0.229 nan 8.290 nan 0.000 0.464 189 F N -0.510 119.109 119.950 -0.552 0.000 2.561 189 F HA 0.571 5.098 4.527 -0.000 0.000 0.321 189 F C 0.058 175.496 175.800 -0.602 0.000 1.065 189 F CA -0.643 56.956 58.000 -0.668 0.000 0.934 189 F CB 2.206 40.536 39.000 -1.117 0.000 1.215 189 F HN 0.317 nan 8.300 nan 0.000 0.471 190 T N 0.964 115.442 114.554 -0.125 0.000 2.847 190 T HA 0.159 4.509 4.350 -0.000 0.000 0.291 190 T C -1.133 173.617 174.700 0.085 0.000 0.998 190 T CA -0.518 61.554 62.100 -0.047 0.000 0.967 190 T CB 0.513 69.279 68.868 -0.169 0.000 0.954 190 T HN 0.520 nan 8.240 nan 0.000 0.441 191 H N 4.233 123.421 119.070 0.198 0.000 2.562 191 H HA 0.468 5.024 4.556 -0.000 0.000 0.314 191 H C -0.441 174.918 175.328 0.052 0.000 1.079 191 H CA -0.358 55.782 56.048 0.153 0.000 1.349 191 H CB 0.658 30.542 29.762 0.202 0.000 1.432 191 H HN 0.539 nan 8.280 nan 0.000 0.479 192 R N 4.075 124.342 120.500 -0.387 0.000 2.686 192 R HA 0.464 4.804 4.340 -0.000 0.000 0.286 192 R C -0.602 175.548 176.300 -0.251 0.000 0.969 192 R CA -1.021 54.967 56.100 -0.187 0.000 0.898 192 R CB 2.610 32.823 30.300 -0.146 0.000 1.183 192 R HN 0.756 nan 8.270 nan 0.000 0.456 193 R N -0.333 120.172 120.500 0.009 0.000 2.604 193 R HA 0.597 4.937 4.340 -0.000 0.000 0.270 193 R C -1.157 175.258 176.300 0.193 0.000 1.052 193 R CA -0.911 55.235 56.100 0.076 0.000 0.902 193 R CB 1.571 31.952 30.300 0.136 0.000 1.233 193 R HN 0.410 nan 8.270 nan 0.000 0.455 194 V N -1.650 118.366 119.914 0.170 0.000 3.074 194 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 194 V C -0.725 175.476 176.094 0.179 0.000 1.117 194 V CA -0.928 61.479 62.300 0.178 0.000 1.014 194 V CB 2.131 34.053 31.823 0.166 0.000 1.057 194 V HN 0.939 nan 8.190 nan 0.000 0.438 195 E N 1.157 121.445 120.200 0.147 0.000 2.220 195 E HA 0.508 4.858 4.350 -0.000 0.000 0.256 195 E C -1.268 175.354 176.600 0.037 0.000 0.881 195 E CA -0.374 56.096 56.400 0.117 0.000 0.766 195 E CB 2.079 31.866 29.700 0.144 0.000 1.187 195 E HN 0.847 nan 8.360 nan 0.000 0.419 196 E N 1.205 121.403 120.200 -0.003 0.000 2.207 196 E HA 0.499 4.848 4.350 -0.000 0.000 0.270 196 E C -0.851 175.586 176.600 -0.272 0.000 0.927 196 E CA -0.711 55.534 56.400 -0.258 0.000 0.799 196 E CB 2.070 31.543 29.700 -0.379 0.000 1.172 196 E HN 0.115 nan 8.360 nan 0.000 0.404 197 T N 2.333 116.617 114.554 -0.451 0.000 3.160 197 T HA 0.261 4.611 4.350 -0.000 0.000 0.344 197 T C -1.269 173.300 174.700 -0.218 0.000 0.981 197 T CA -0.811 61.158 62.100 -0.219 0.000 1.170 197 T CB 0.004 68.825 68.868 -0.078 0.000 1.016 197 T HN 0.334 nan 8.240 nan 0.000 0.492 198 H N 1.369 120.320 119.070 -0.199 0.000 2.731 198 H HA 0.843 5.399 4.556 -0.000 0.000 0.368 198 H C 0.427 175.644 175.328 -0.186 0.000 1.168 198 H CA -0.676 55.206 56.048 -0.277 0.000 1.181 198 H CB 2.067 31.477 29.762 -0.586 0.000 1.743 198 H HN 0.645 nan 8.280 nan 0.000 0.547 199 T N -2.616 111.920 114.554 -0.029 0.000 2.804 199 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 199 T C 0.610 175.238 174.700 -0.121 0.000 1.099 199 T CA -1.046 61.023 62.100 -0.051 0.000 1.011 199 T CB 1.840 70.686 68.868 -0.037 0.000 1.291 199 T HN 0.409 nan 8.240 nan 0.000 0.523 200 K N 0.031 120.359 120.400 -0.119 0.000 2.525 200 K HA 0.137 4.457 4.320 -0.000 0.000 0.192 200 K C 1.134 177.633 176.600 -0.170 0.000 1.029 200 K CA 0.673 56.853 56.287 -0.179 0.000 1.029 200 K CB 0.119 32.527 32.500 -0.153 0.000 0.814 200 K HN 0.613 nan 8.250 nan 0.000 0.503 201 E N -0.554 119.573 120.200 -0.122 0.000 2.500 201 E HA 0.104 4.454 4.350 -0.000 0.000 0.217 201 E C -0.274 176.277 176.600 -0.081 0.000 0.848 201 E CA -0.006 56.337 56.400 -0.095 0.000 1.217 201 E CB 0.735 30.398 29.700 -0.062 0.000 1.217 201 E HN 0.114 nan 8.360 nan 0.000 0.573 202 N N 1.435 120.089 118.700 -0.076 0.000 2.461 202 N HA 0.304 5.044 4.740 -0.000 0.000 0.284 202 N C -1.398 174.087 175.510 -0.042 0.000 1.049 202 N CA -0.314 52.706 53.050 -0.049 0.000 0.889 202 N CB 2.274 40.747 38.487 -0.023 0.000 1.365 202 N HN -0.099 nan 8.380 nan 0.000 0.499 203 L N 1.691 122.880 121.223 -0.056 0.000 2.317 203 L HA 0.773 5.113 4.340 -0.000 0.000 0.281 203 L C 0.188 177.136 176.870 0.130 0.000 1.024 203 L CA -0.561 54.275 54.840 -0.006 0.000 0.810 203 L CB 1.589 43.441 42.059 -0.346 0.000 1.240 203 L HN 0.567 nan 8.230 nan 0.000 0.427 204 A N 4.768 127.751 122.820 0.272 0.000 2.422 204 A HA 0.939 5.259 4.320 -0.000 0.000 0.302 204 A C -0.964 176.670 177.584 0.083 0.000 1.041 204 A CA -0.476 51.630 52.037 0.114 0.000 0.708 204 A CB 1.796 20.820 19.000 0.041 0.000 1.257 204 A HN 0.728 nan 8.150 nan 0.000 0.414 205 M N 2.579 122.221 119.600 0.070 0.000 2.471 205 M HA 0.569 5.049 4.480 -0.000 0.000 0.284 205 M C -2.235 174.070 176.300 0.008 0.000 1.203 205 M CA -0.469 54.860 55.300 0.047 0.000 0.915 205 M CB 2.053 34.738 32.600 0.141 0.000 1.734 205 M HN 0.457 nan 8.290 nan 0.000 0.485 206 V N 2.822 122.727 119.914 -0.015 0.000 2.495 206 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 206 V C -0.840 175.179 176.094 -0.125 0.000 1.031 206 V CA -0.482 61.752 62.300 -0.109 0.000 0.871 206 V CB 1.823 33.580 31.823 -0.111 0.000 0.988 206 V HN 0.854 nan 8.190 nan 0.000 0.432 207 E N 3.400 123.466 120.200 -0.223 0.000 2.248 207 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 207 E C -2.033 174.414 176.600 -0.255 0.000 0.877 207 E CA -0.614 55.717 56.400 -0.114 0.000 0.759 207 E CB 1.870 31.598 29.700 0.046 0.000 1.182 207 E HN 0.621 nan 8.360 nan 0.000 0.418 208 Y N 1.995 122.360 120.300 0.107 0.000 2.341 208 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 208 Y C -0.174 175.806 175.900 0.134 0.000 0.965 208 Y CA -0.702 57.471 58.100 0.121 0.000 1.108 208 Y CB 1.957 40.486 38.460 0.115 0.000 1.180 208 Y HN 0.353 nan 8.280 nan 0.000 0.458 209 Q N 3.290 123.253 119.800 0.272 0.000 2.337 209 Q HA 0.525 4.865 4.340 -0.000 0.000 0.270 209 Q C -1.391 174.724 176.000 0.191 0.000 1.043 209 Q CA -1.026 54.897 55.803 0.199 0.000 0.794 209 Q CB 2.961 31.785 28.738 0.144 0.000 1.281 209 Q HN 0.621 nan 8.270 nan 0.000 0.446 210 Q N 1.527 121.438 119.800 0.184 0.000 2.274 210 Q HA 0.434 4.774 4.340 -0.000 0.000 0.268 210 Q C -1.121 174.979 176.000 0.166 0.000 1.015 210 Q CA -0.576 55.322 55.803 0.158 0.000 0.775 210 Q CB 2.835 31.667 28.738 0.156 0.000 1.256 210 Q HN 0.370 nan 8.270 nan 0.000 0.442 211 V N 4.343 124.231 119.914 -0.043 0.000 2.509 211 V HA 0.578 4.698 4.120 -0.000 0.000 0.284 211 V C -0.399 175.749 176.094 0.090 0.000 1.047 211 V CA -0.170 62.030 62.300 -0.167 0.000 0.952 211 V CB 0.171 31.537 31.823 -0.762 0.000 0.988 211 V HN 0.661 nan 8.190 nan 0.000 0.469 212 F N 1.991 121.925 119.950 -0.028 0.000 2.662 212 F HA 0.582 5.109 4.527 -0.000 0.000 0.312 212 F C 0.086 175.941 175.800 0.091 0.000 1.113 212 F CA -1.002 57.013 58.000 0.026 0.000 0.951 212 F CB 1.878 40.897 39.000 0.030 0.000 1.344 212 F HN 0.442 nan 8.300 nan 0.000 0.462 213 N N -0.096 118.726 118.700 0.204 0.000 2.167 213 N HA 0.234 4.974 4.740 -0.000 0.000 0.234 213 N C -1.006 174.627 175.510 0.205 0.000 1.312 213 N CA -0.016 53.096 53.050 0.103 0.000 0.861 213 N CB 1.062 39.532 38.487 -0.028 0.000 1.217 213 N HN 0.708 nan 8.380 nan 0.000 0.504 214 S N -0.384 115.510 115.700 0.323 0.000 2.607 214 S HA 0.749 5.219 4.470 -0.000 0.000 0.273 214 S C -0.440 174.287 174.600 0.212 0.000 1.148 214 S CA -0.780 57.548 58.200 0.213 0.000 0.833 214 S CB 1.688 64.957 63.200 0.116 0.000 1.130 214 S HN 0.300 nan 8.310 nan 0.000 0.470 215 A N 2.108 124.986 122.820 0.096 0.000 2.531 215 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 215 A C -0.608 176.952 177.584 -0.040 0.000 1.062 215 A CA -0.870 51.180 52.037 0.022 0.000 0.760 215 A CB -0.655 18.344 19.000 -0.002 0.000 0.995 215 A HN 0.801 nan 8.150 nan 0.000 0.501 216 P HA -0.085 nan 4.420 nan 0.000 0.222 216 P C 0.318 177.548 177.300 -0.117 0.000 1.147 216 P CA 1.164 64.152 63.100 -0.186 0.000 0.790 216 P CB 0.269 31.815 31.700 -0.256 0.000 0.780 217 R N 0.042 120.493 120.500 -0.081 0.000 2.930 217 R HA 0.302 4.642 4.340 -0.000 0.000 0.257 217 R C 0.092 176.369 176.300 -0.039 0.000 1.107 217 R CA -0.840 55.224 56.100 -0.060 0.000 0.999 217 R CB 1.085 31.351 30.300 -0.058 0.000 1.209 217 R HN 0.046 nan 8.270 nan 0.000 0.486 218 D N 0.000 120.381 120.400 -0.031 0.000 6.856 218 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 218 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 218 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683