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 2q8a_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LLKPGASVKL ScIVSGFKIK DTSMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANDNSEY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcTLSH DATA SEQUENCE FWGQGTTLTV SSAKTTPPSV YPLAPGCXXX XGSSVTLGcL VKGYFPESVT DATA SEQUENCE VTWNXXXXXS SVHTFPALLQ SGLYTMSSSV TVPSSTWPSQ TVTcSVAHPA DATA SEQUENCE SSTTVDKK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 V N 3.830 123.724 119.914 -0.032 0.000 2.498 2 V HA 0.338 4.455 4.120 -0.005 0.000 0.279 2 V C 0.027 176.075 176.094 -0.077 0.000 1.048 2 V CA -0.032 62.240 62.300 -0.047 0.000 0.967 2 V CB 1.175 32.919 31.823 -0.132 0.000 0.988 2 V HN 0.614 nan 8.190 nan 0.000 0.473 3 Q N 3.486 123.259 119.800 -0.045 0.000 2.389 3 Q HA 0.645 4.982 4.340 -0.005 0.000 0.277 3 Q C -1.713 174.265 176.000 -0.036 0.000 1.082 3 Q CA -0.900 54.876 55.803 -0.045 0.000 0.810 3 Q CB 2.820 31.543 28.738 -0.025 0.000 1.374 3 Q HN 0.528 nan 8.270 nan 0.000 0.422 4 L N 1.737 122.938 121.223 -0.036 0.000 2.317 4 L HA 0.430 4.767 4.340 -0.005 0.000 0.281 4 L C -0.636 176.225 176.870 -0.014 0.000 1.024 4 L CA -0.024 54.798 54.840 -0.030 0.000 0.810 4 L CB 1.748 43.788 42.059 -0.032 0.000 1.240 4 L HN 0.507 nan 8.230 nan 0.000 0.427 5 Q N 2.966 122.757 119.800 -0.015 0.000 2.303 5 Q HA 0.387 4.724 4.340 -0.005 0.000 0.267 5 Q C -1.419 174.584 176.000 0.006 0.000 1.011 5 Q CA -0.562 55.241 55.803 0.000 0.000 0.740 5 Q CB 1.433 30.172 28.738 0.001 0.000 1.250 5 Q HN 0.579 nan 8.270 nan 0.000 0.458 6 Q N 1.261 121.075 119.800 0.023 0.000 2.230 6 Q HA 0.357 4.693 4.340 -0.005 0.000 0.253 6 Q C -0.094 175.943 176.000 0.061 0.000 0.919 6 Q CA -0.482 55.353 55.803 0.054 0.000 0.908 6 Q CB 1.771 30.549 28.738 0.067 0.000 1.245 6 Q HN 0.781 nan 8.270 nan 0.000 0.437 7 S N 0.582 116.333 115.700 0.084 0.000 2.572 7 S HA 0.232 4.699 4.470 -0.005 0.000 0.267 7 S C 0.600 175.230 174.600 0.050 0.000 1.361 7 S CA -0.506 57.733 58.200 0.065 0.000 1.009 7 S CB 0.379 63.625 63.200 0.077 0.000 0.888 7 S HN 0.706 nan 8.310 nan 0.000 0.553 8 G N -0.276 108.543 108.800 0.032 0.000 2.634 8 G HA2 0.495 4.452 3.960 -0.005 0.000 0.255 8 G HA3 0.495 4.452 3.960 -0.005 0.000 0.255 8 G C 0.224 175.133 174.900 0.015 0.000 1.205 8 G CA -0.520 44.590 45.100 0.017 0.000 0.884 8 G HN 1.280 nan 8.290 nan 0.000 0.549 9 A N 0.447 123.268 122.820 0.003 0.000 2.567 9 A HA 0.361 4.678 4.320 -0.005 0.000 0.240 9 A C 0.444 178.028 177.584 0.001 0.000 1.053 9 A CA 0.407 52.444 52.037 0.000 0.000 0.755 9 A CB 0.101 19.088 19.000 -0.022 0.000 0.978 9 A HN 0.553 nan 8.150 nan 0.000 0.507 10 E N 0.914 121.121 120.200 0.012 0.000 2.199 10 E HA 0.474 4.821 4.350 -0.005 0.000 0.269 10 E C -1.456 175.161 176.600 0.028 0.000 0.899 10 E CA -0.753 55.655 56.400 0.013 0.000 0.772 10 E CB 2.091 31.793 29.700 0.002 0.000 1.155 10 E HN 0.489 nan 8.360 nan 0.000 0.408 11 L N 4.285 125.532 121.223 0.040 0.000 2.343 11 L HA 0.485 4.822 4.340 -0.005 0.000 0.278 11 L C -1.650 175.268 176.870 0.080 0.000 0.996 11 L CA -0.301 54.587 54.840 0.079 0.000 0.831 11 L CB 0.777 42.902 42.059 0.110 0.000 1.232 11 L HN 0.454 nan 8.230 nan 0.000 0.413 12 L N 3.971 125.245 121.223 0.084 0.000 2.350 12 L HA 0.737 5.074 4.340 -0.005 0.000 0.260 12 L C 0.259 177.173 176.870 0.072 0.000 1.015 12 L CA -0.987 53.890 54.840 0.062 0.000 0.821 12 L CB 1.689 43.766 42.059 0.029 0.000 1.370 12 L HN 0.575 nan 8.230 nan 0.000 0.416 13 K N 1.213 121.644 120.400 0.051 0.000 2.258 13 K HA 0.502 4.819 4.320 -0.005 0.000 0.264 13 K C -2.637 173.982 176.600 0.033 0.000 1.007 13 K CA -1.345 54.967 56.287 0.041 0.000 0.941 13 K CB -0.744 31.770 32.500 0.024 0.000 0.966 13 K HN 0.337 nan 8.250 nan 0.000 0.480 14 P HA 0.155 nan 4.420 nan 0.000 0.267 14 P C 0.999 178.306 177.300 0.012 0.000 1.200 14 P CA 1.704 64.818 63.100 0.024 0.000 0.772 14 P CB 0.799 32.512 31.700 0.022 0.000 0.855 15 G N 0.534 109.338 108.800 0.007 0.000 2.199 15 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.254 15 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.254 15 G C 0.521 175.416 174.900 -0.008 0.000 0.982 15 G CA 0.153 45.252 45.100 -0.002 0.000 0.632 15 G HN 0.851 nan 8.290 nan 0.000 0.529 16 A N -0.200 122.616 122.820 -0.005 0.000 2.250 16 A HA 0.887 5.204 4.320 -0.005 0.000 0.283 16 A C 0.793 178.361 177.584 -0.027 0.000 1.206 16 A CA 0.949 52.978 52.037 -0.013 0.000 0.840 16 A CB 0.677 19.674 19.000 -0.006 0.000 1.220 16 A HN 2.024 nan 8.150 nan 0.000 0.505 17 S N -1.694 113.983 115.700 -0.039 0.000 2.549 17 S HA 0.646 5.113 4.470 -0.005 0.000 0.280 17 S C -1.014 173.542 174.600 -0.072 0.000 1.109 17 S CA -0.564 57.600 58.200 -0.061 0.000 0.905 17 S CB 1.223 64.383 63.200 -0.066 0.000 1.081 17 S HN 1.619 nan 8.310 nan 0.000 0.477 18 V N 1.549 121.401 119.914 -0.105 0.000 2.823 18 V HA 0.732 4.849 4.120 -0.005 0.000 0.312 18 V C -1.156 174.846 176.094 -0.153 0.000 1.072 18 V CA -0.819 61.412 62.300 -0.116 0.000 0.937 18 V CB 2.023 33.770 31.823 -0.127 0.000 1.013 18 V HN 1.063 nan 8.190 nan 0.000 0.430 19 K N 5.971 126.296 120.400 -0.124 0.000 2.483 19 K HA 0.585 4.902 4.320 -0.005 0.000 0.256 19 K C -1.354 175.202 176.600 -0.074 0.000 0.961 19 K CA -0.562 55.650 56.287 -0.125 0.000 0.873 19 K CB 1.083 33.519 32.500 -0.108 0.000 1.107 19 K HN 0.686 nan 8.250 nan 0.000 0.432 20 L N 2.796 123.928 121.223 -0.150 0.000 2.357 20 L HA 0.406 4.743 4.340 -0.005 0.000 0.273 20 L C 0.347 177.276 176.870 0.098 0.000 1.080 20 L CA -0.641 54.159 54.840 -0.066 0.000 0.803 20 L CB 1.580 43.530 42.059 -0.180 0.000 1.174 20 L HN 0.671 nan 8.230 nan 0.000 0.443 21 S N 0.705 116.524 115.700 0.199 0.000 2.607 21 S HA 0.596 5.063 4.470 -0.005 0.000 0.303 21 S C -0.788 173.920 174.600 0.180 0.000 1.086 21 S CA -0.803 57.485 58.200 0.146 0.000 0.995 21 S CB 1.988 65.244 63.200 0.092 0.000 1.084 21 S HN 0.722 nan 8.310 nan 0.000 0.507 22 c N 3.411 122.027 118.600 0.027 0.000 2.654 22 c HA 0.566 5.133 4.570 -0.005 0.000 0.315 22 c C -0.804 173.223 174.090 -0.105 0.000 1.054 22 c CA -0.752 55.555 56.329 -0.037 0.000 1.419 22 c CB -1.714 40.707 42.510 -0.147 0.000 1.889 22 c HN 0.863 nan 8.230 nan 0.000 0.447 23 I N 6.068 126.598 120.570 -0.067 0.000 2.312 23 I HA 0.306 4.473 4.170 -0.005 0.000 0.291 23 I C 0.102 176.200 176.117 -0.031 0.000 1.031 23 I CA -0.095 61.173 61.300 -0.053 0.000 1.293 23 I CB 1.161 39.147 38.000 -0.023 0.000 1.403 23 I HN 0.283 nan 8.210 nan 0.000 0.484 24 V N 5.815 125.718 119.914 -0.019 0.000 2.432 24 V HA 0.290 4.407 4.120 -0.005 0.000 0.275 24 V C 0.343 176.458 176.094 0.035 0.000 1.043 24 V CA -0.186 62.123 62.300 0.015 0.000 0.925 24 V CB 1.303 33.159 31.823 0.055 0.000 0.985 24 V HN 0.753 nan 8.190 nan 0.000 0.466 25 S N 2.655 118.375 115.700 0.033 0.000 2.593 25 S HA 0.686 5.153 4.470 -0.005 0.000 0.297 25 S C 1.068 175.707 174.600 0.064 0.000 1.112 25 S CA 0.233 58.455 58.200 0.037 0.000 1.043 25 S CB 1.555 64.765 63.200 0.016 0.000 1.054 25 S HN 1.456 nan 8.310 nan 0.000 0.516 26 G N 0.693 109.530 108.800 0.062 0.000 2.175 26 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.265 26 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.265 26 G C -0.229 174.771 174.900 0.167 0.000 0.979 26 G CA 0.652 45.800 45.100 0.080 0.000 0.663 26 G HN 0.622 nan 8.290 nan 0.000 0.533 27 F N 0.342 120.280 119.950 -0.019 0.000 2.591 27 F HA 0.616 5.140 4.527 -0.005 0.000 0.309 27 F C -0.314 175.480 175.800 -0.010 0.000 1.098 27 F CA -1.299 56.692 58.000 -0.014 0.000 0.937 27 F CB 1.313 40.303 39.000 -0.016 0.000 1.250 27 F HN -0.057 nan 8.300 nan 0.000 0.447 28 K N 5.970 125.942 120.400 -0.715 0.000 2.316 28 K HA 0.267 4.584 4.320 -0.005 0.000 0.289 28 K C 0.452 176.815 176.600 -0.395 0.000 1.070 28 K CA -0.295 55.715 56.287 -0.462 0.000 0.928 28 K CB 1.293 33.551 32.500 -0.403 0.000 1.039 28 K HN 0.555 nan 8.250 nan 0.000 0.480 29 I N 3.453 123.988 120.570 -0.059 0.000 2.928 29 I HA -0.159 4.008 4.170 -0.005 0.000 0.266 29 I C 2.169 178.314 176.117 0.047 0.000 1.234 29 I CA 1.114 62.466 61.300 0.087 0.000 1.483 29 I CB -0.292 37.754 38.000 0.077 0.000 1.097 29 I HN 0.591 nan 8.210 nan 0.000 0.455 30 K N 0.644 121.031 120.400 -0.021 0.000 2.074 30 K HA -0.240 4.077 4.320 -0.005 0.000 0.209 30 K C 1.223 177.829 176.600 0.010 0.000 1.048 30 K CA 1.973 58.254 56.287 -0.011 0.000 0.926 30 K CB -0.003 32.475 32.500 -0.037 0.000 0.713 30 K HN 0.235 nan 8.250 nan 0.000 0.444 31 D N -0.064 120.345 120.400 0.014 0.000 2.348 31 D HA -0.023 4.614 4.640 -0.005 0.000 0.211 31 D C 0.005 176.353 176.300 0.081 0.000 0.998 31 D CA 0.692 54.716 54.000 0.041 0.000 0.873 31 D CB 0.419 41.242 40.800 0.037 0.000 0.925 31 D HN 0.347 nan 8.370 nan 0.000 0.524 32 T N -1.838 112.786 114.554 0.118 0.000 2.807 32 T HA 0.470 4.817 4.350 -0.005 0.000 0.279 32 T C 0.161 174.911 174.700 0.082 0.000 0.993 32 T CA -0.780 61.389 62.100 0.114 0.000 0.970 32 T CB 2.122 71.092 68.868 0.169 0.000 0.950 32 T HN -0.322 nan 8.240 nan 0.000 0.441 33 S N 3.781 119.529 115.700 0.080 0.000 2.533 33 S HA 0.283 4.750 4.470 -0.005 0.000 0.282 33 S C 0.316 174.984 174.600 0.113 0.000 1.304 33 S CA -0.621 57.618 58.200 0.065 0.000 1.063 33 S CB -0.137 63.099 63.200 0.061 0.000 0.881 33 S HN 0.585 nan 8.310 nan 0.000 0.493 34 M N 5.224 124.836 119.600 0.020 0.000 2.077 34 M HA 0.289 4.766 4.480 -0.005 0.000 0.348 34 M C 0.068 176.322 176.300 -0.077 0.000 1.252 34 M CA -0.013 55.273 55.300 -0.023 0.000 1.096 34 M CB 0.023 32.602 32.600 -0.036 0.000 1.568 34 M HN 0.598 nan 8.290 nan 0.000 0.456 35 H N 1.416 120.330 119.070 -0.260 0.000 2.502 35 H HA 0.397 4.950 4.556 -0.005 0.000 0.338 35 H C -1.198 173.841 175.328 -0.483 0.000 1.155 35 H CA -0.447 55.445 56.048 -0.260 0.000 1.237 35 H CB 1.528 31.201 29.762 -0.148 0.000 1.534 35 H HN 0.621 nan 8.280 nan 0.000 0.523 36 W N 1.354 122.496 121.300 -0.263 0.000 2.656 36 W HA 0.445 5.102 4.660 -0.005 0.000 0.327 36 W C -0.968 175.385 176.519 -0.277 0.000 1.041 36 W CA -0.460 56.748 57.345 -0.228 0.000 1.229 36 W CB 1.655 31.002 29.460 -0.188 0.000 1.397 36 W HN 0.180 nan 8.180 nan 0.000 0.479 37 V N 3.236 123.197 119.914 0.079 0.000 2.656 37 V HA 0.444 4.561 4.120 -0.005 0.000 0.307 37 V C -0.414 175.809 176.094 0.214 0.000 1.051 37 V CA -1.554 60.819 62.300 0.122 0.000 0.893 37 V CB 1.822 33.717 31.823 0.119 0.000 0.999 37 V HN 0.410 nan 8.190 nan 0.000 0.426 38 K N 3.137 123.604 120.400 0.111 0.000 2.182 38 K HA 0.636 4.953 4.320 -0.005 0.000 0.262 38 K C -0.891 175.741 176.600 0.055 0.000 0.957 38 K CA -0.568 55.665 56.287 -0.090 0.000 0.842 38 K CB 1.591 34.029 32.500 -0.104 0.000 1.099 38 K HN 0.778 nan 8.250 nan 0.000 0.438 39 Q N 4.125 123.898 119.800 -0.044 0.000 2.294 39 Q HA 0.252 4.589 4.340 -0.005 0.000 0.264 39 Q C -1.285 174.703 176.000 -0.020 0.000 0.992 39 Q CA -0.703 55.138 55.803 0.063 0.000 0.747 39 Q CB 1.292 30.163 28.738 0.221 0.000 1.262 39 Q HN 0.561 nan 8.270 nan 0.000 0.452 40 R N 3.312 123.822 120.500 0.017 0.000 2.531 40 R HA 0.331 4.668 4.340 -0.005 0.000 0.273 40 R C -2.290 174.036 176.300 0.044 0.000 1.070 40 R CA -1.742 54.372 56.100 0.024 0.000 1.112 40 R CB 0.190 30.520 30.300 0.051 0.000 1.049 40 R HN 0.431 nan 8.270 nan 0.000 0.508 41 P HA -0.135 nan 4.420 nan 0.000 0.255 41 P C -0.555 176.779 177.300 0.057 0.000 1.161 41 P CA 0.973 64.105 63.100 0.054 0.000 0.768 41 P CB 0.215 31.956 31.700 0.067 0.000 0.746 42 E N -0.735 119.498 120.200 0.055 0.000 3.916 42 E HA -0.279 4.068 4.350 -0.005 0.000 0.331 42 E C 0.208 176.839 176.600 0.052 0.000 0.729 42 E CA 0.972 57.403 56.400 0.052 0.000 1.222 42 E CB -0.927 28.804 29.700 0.051 0.000 1.633 42 E HN 0.630 nan 8.360 nan 0.000 0.437 43 Q N -0.516 119.319 119.800 0.058 0.000 2.207 43 Q HA 0.572 4.908 4.340 -0.005 0.000 0.237 43 Q C 0.696 176.739 176.000 0.072 0.000 0.998 43 Q CA -0.105 55.736 55.803 0.063 0.000 0.951 43 Q CB 1.232 30.010 28.738 0.067 0.000 1.213 43 Q HN 0.131 nan 8.270 nan 0.000 0.499 44 G N -0.151 108.696 108.800 0.078 0.000 2.563 44 G HA2 0.408 4.365 3.960 -0.005 0.000 0.283 44 G HA3 0.408 4.365 3.960 -0.005 0.000 0.283 44 G C -0.641 174.335 174.900 0.126 0.000 1.309 44 G CA -0.656 44.495 45.100 0.087 0.000 1.022 44 G HN 0.398 nan 8.290 nan 0.000 0.501 45 L N 0.145 121.455 121.223 0.145 0.000 2.305 45 L HA 0.348 4.685 4.340 -0.005 0.000 0.281 45 L C -0.065 176.952 176.870 0.246 0.000 1.085 45 L CA -0.113 54.860 54.840 0.221 0.000 0.813 45 L CB 0.970 43.176 42.059 0.245 0.000 1.157 45 L HN 0.514 nan 8.230 nan 0.000 0.436 46 E N 2.407 122.776 120.200 0.282 0.000 2.191 46 E HA 0.130 4.477 4.350 -0.005 0.000 0.263 46 E C -1.428 175.395 176.600 0.371 0.000 0.881 46 E CA -0.738 55.867 56.400 0.342 0.000 0.757 46 E CB 1.555 31.487 29.700 0.386 0.000 1.147 46 E HN 0.405 nan 8.360 nan 0.000 0.414 47 W N 4.937 126.366 121.300 0.214 0.000 2.397 47 W HA 0.063 4.721 4.660 -0.003 0.000 0.327 47 W C 0.144 176.752 176.519 0.149 0.000 1.421 47 W CA 0.268 57.714 57.345 0.169 0.000 1.288 47 W CB 0.326 29.887 29.460 0.169 0.000 1.312 47 W HN 0.673 nan 8.180 nan 0.000 0.559 48 I N 4.477 124.781 120.570 -0.444 0.000 2.385 48 I HA 0.271 4.438 4.170 -0.005 0.000 0.244 48 I C 1.518 177.196 176.117 -0.732 0.000 1.089 48 I CA 1.066 61.924 61.300 -0.736 0.000 1.410 48 I CB -0.525 37.029 38.000 -0.743 0.000 1.117 48 I HN 0.559 nan 8.210 nan 0.000 0.429 49 G N 0.693 108.689 108.800 -1.339 0.000 2.321 49 G HA2 0.475 4.432 3.960 -0.005 0.000 0.296 49 G HA3 0.475 4.432 3.960 -0.005 0.000 0.296 49 G C -1.585 172.616 174.900 -1.165 0.000 1.287 49 G CA -0.794 43.338 45.100 -1.613 0.000 0.846 49 G HN 0.297 nan 8.290 nan 0.000 0.508 50 R N -1.381 118.699 120.500 -0.701 0.000 2.680 50 R HA 0.798 5.135 4.340 -0.005 0.000 0.269 50 R C -1.824 174.287 176.300 -0.315 0.000 1.026 50 R CA -0.964 54.864 56.100 -0.453 0.000 0.889 50 R CB 1.905 31.843 30.300 -0.603 0.000 1.241 50 R HN 0.848 nan 8.270 nan 0.000 0.463 51 I N 0.969 121.422 120.570 -0.195 0.000 2.569 51 I HA 0.319 4.486 4.170 -0.005 0.000 0.296 51 I C -0.928 175.147 176.117 -0.069 0.000 1.028 51 I CA -0.799 60.435 61.300 -0.110 0.000 1.082 51 I CB 2.146 40.128 38.000 -0.030 0.000 1.264 51 I HN 0.681 nan 8.210 nan 0.000 0.429 52 D N 8.756 129.130 120.400 -0.045 0.000 2.365 52 D HA 0.218 4.855 4.640 -0.005 0.000 0.237 52 D C -1.903 174.399 176.300 0.003 0.000 1.190 52 D CA -1.361 52.631 54.000 -0.014 0.000 0.867 52 D CB 1.847 42.641 40.800 -0.009 0.000 1.050 52 D HN 0.340 nan 8.370 nan 0.000 0.491 53 P HA -0.059 nan 4.420 nan 0.000 0.221 53 P C 1.015 178.326 177.300 0.020 0.000 1.150 53 P CA 0.511 63.626 63.100 0.026 0.000 0.800 53 P CB 0.330 32.050 31.700 0.033 0.000 0.787 54 A N 0.678 123.506 122.820 0.014 0.000 2.015 54 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 54 A C 1.545 179.134 177.584 0.010 0.000 1.163 54 A CA 1.914 53.956 52.037 0.009 0.000 0.646 54 A CB -1.163 17.842 19.000 0.007 0.000 0.806 54 A HN 0.377 nan 8.150 nan 0.000 0.448 55 N N -3.171 115.536 118.700 0.010 0.000 2.184 55 N HA 0.117 4.854 4.740 -0.005 0.000 0.234 55 N C -0.534 174.983 175.510 0.012 0.000 1.282 55 N CA 0.393 53.449 53.050 0.010 0.000 0.877 55 N CB 0.163 38.655 38.487 0.009 0.000 1.184 55 N HN 0.049 nan 8.380 nan 0.000 0.510 56 D N -0.331 120.078 120.400 0.014 0.000 2.955 56 D HA -0.254 4.383 4.640 -0.005 0.000 0.226 56 D C -0.786 175.521 176.300 0.011 0.000 1.178 56 D CA 0.905 54.916 54.000 0.018 0.000 0.808 56 D CB -1.554 39.261 40.800 0.024 0.000 1.099 56 D HN 0.642 nan 8.370 nan 0.000 0.421 57 N N 0.215 118.915 118.700 0.000 0.000 2.406 57 N HA 0.266 5.003 4.740 -0.005 0.000 0.251 57 N C -0.729 174.752 175.510 -0.048 0.000 1.069 57 N CA -0.165 52.880 53.050 -0.009 0.000 0.947 57 N CB 0.572 39.057 38.487 -0.003 0.000 1.111 57 N HN 0.067 nan 8.380 nan 0.000 0.497 58 S N 2.045 117.700 115.700 -0.075 0.000 2.472 58 S HA 0.573 5.040 4.470 -0.005 0.000 0.303 58 S C -0.637 173.753 174.600 -0.351 0.000 1.099 58 S CA -0.957 57.105 58.200 -0.230 0.000 1.077 58 S CB 1.492 64.555 63.200 -0.227 0.000 1.031 58 S HN 0.661 nan 8.310 nan 0.000 0.487 59 E N 1.229 121.129 120.200 -0.501 0.000 2.336 59 E HA 0.703 5.050 4.350 -0.005 0.000 0.267 59 E C -1.694 174.520 176.600 -0.643 0.000 0.906 59 E CA -1.016 55.168 56.400 -0.359 0.000 0.781 59 E CB 1.268 30.971 29.700 0.005 0.000 1.261 59 E HN 0.690 nan 8.360 nan 0.000 0.436 60 Y N -0.681 119.689 120.300 0.116 0.000 2.615 60 Y HA 0.262 4.809 4.550 -0.005 0.000 0.341 60 Y C -0.348 175.736 175.900 0.307 0.000 1.089 60 Y CA -1.260 56.886 58.100 0.078 0.000 1.049 60 Y CB 1.508 40.011 38.460 0.072 0.000 1.296 60 Y HN 0.532 nan 8.280 nan 0.000 0.470 61 D N 2.244 122.981 120.400 0.561 0.000 2.390 61 D HA 0.104 4.741 4.640 -0.005 0.000 0.249 61 D C -1.869 174.649 176.300 0.364 0.000 1.144 61 D CA -1.465 52.848 54.000 0.521 0.000 0.880 61 D CB 1.712 42.881 40.800 0.614 0.000 1.182 61 D HN 0.252 nan 8.370 nan 0.000 0.451 62 P HA -0.173 nan 4.420 nan 0.000 0.219 62 P C 1.143 178.469 177.300 0.044 0.000 1.144 62 P CA 1.140 64.318 63.100 0.130 0.000 0.806 62 P CB 0.164 31.922 31.700 0.096 0.000 0.771 63 K N -1.120 119.270 120.400 -0.018 0.000 2.211 63 K HA -0.091 4.226 4.320 -0.005 0.000 0.203 63 K C 0.936 177.306 176.600 -0.383 0.000 1.050 63 K CA 1.203 57.337 56.287 -0.255 0.000 0.945 63 K CB -0.248 31.992 32.500 -0.433 0.000 0.732 63 K HN 0.115 nan 8.250 nan 0.000 0.451 64 F N 1.296 121.275 119.950 0.048 0.000 2.695 64 F HA 0.181 4.704 4.527 -0.006 0.000 0.303 64 F C 0.266 175.980 175.800 -0.144 0.000 1.091 64 F CA -0.355 57.635 58.000 -0.016 0.000 1.300 64 F CB 0.356 39.372 39.000 0.028 0.000 1.071 64 F HN -0.192 nan 8.300 nan 0.000 0.578 65 Q N 1.081 120.892 119.800 0.017 0.000 2.263 65 Q HA 0.304 4.640 4.340 -0.005 0.000 0.270 65 Q C 1.282 177.223 176.000 -0.098 0.000 1.104 65 Q CA 1.038 56.782 55.803 -0.099 0.000 0.909 65 Q CB 0.519 29.250 28.738 -0.011 0.000 1.214 65 Q HN 0.619 nan 8.270 nan 0.000 0.400 66 G N 3.120 111.827 108.800 -0.155 0.000 2.259 66 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.217 66 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.217 66 G C 0.966 175.811 174.900 -0.091 0.000 1.001 66 G CA 0.411 45.448 45.100 -0.104 0.000 0.627 66 G HN 0.506 nan 8.290 nan 0.000 0.501 67 K N 1.253 121.611 120.400 -0.070 0.000 2.108 67 K HA 0.713 5.030 4.320 -0.005 0.000 0.204 67 K C 1.357 177.916 176.600 -0.068 0.000 1.036 67 K CA 1.594 57.872 56.287 -0.015 0.000 0.965 67 K CB -0.294 32.272 32.500 0.111 0.000 0.804 67 K HN 1.031 nan 8.250 nan 0.000 0.454 68 A N 0.330 123.088 122.820 -0.103 0.000 2.306 68 A HA 0.592 4.909 4.320 -0.005 0.000 0.314 68 A C -0.987 176.397 177.584 -0.333 0.000 1.164 68 A CA -0.404 51.517 52.037 -0.192 0.000 0.822 68 A CB 0.886 19.798 19.000 -0.146 0.000 1.130 68 A HN 0.305 nan 8.150 nan 0.000 0.496 69 T N 2.857 117.295 114.554 -0.195 0.000 2.906 69 T HA 0.463 4.810 4.350 -0.005 0.000 0.302 69 T C -0.495 174.207 174.700 0.003 0.000 1.002 69 T CA 0.038 62.090 62.100 -0.079 0.000 0.988 69 T CB 0.385 69.195 68.868 -0.097 0.000 0.972 69 T HN 0.460 nan 8.240 nan 0.000 0.447 70 I N 4.039 124.726 120.570 0.195 0.000 2.336 70 I HA 0.460 4.627 4.170 -0.005 0.000 0.292 70 I C 0.812 176.982 176.117 0.087 0.000 0.991 70 I CA -0.554 60.777 61.300 0.052 0.000 1.227 70 I CB 1.417 39.430 38.000 0.022 0.000 1.366 70 I HN 0.654 nan 8.210 nan 0.000 0.466 71 T N 2.596 117.222 114.554 0.119 0.000 2.926 71 T HA 0.920 5.267 4.350 -0.005 0.000 0.289 71 T C -0.578 174.261 174.700 0.231 0.000 1.054 71 T CA -0.917 61.276 62.100 0.155 0.000 1.015 71 T CB 2.380 71.323 68.868 0.126 0.000 1.167 71 T HN 0.693 nan 8.240 nan 0.000 0.526 72 A N 0.410 123.346 122.820 0.193 0.000 2.572 72 A HA 0.717 5.034 4.320 -0.005 0.000 0.295 72 A C -1.628 176.054 177.584 0.162 0.000 1.072 72 A CA -0.732 51.406 52.037 0.167 0.000 0.691 72 A CB 1.802 20.858 19.000 0.094 0.000 1.291 72 A HN 0.904 nan 8.150 nan 0.000 0.404 73 D N 1.655 122.141 120.400 0.143 0.000 2.473 73 D HA 0.297 4.934 4.640 -0.005 0.000 0.253 73 D C 0.925 177.266 176.300 0.069 0.000 1.233 73 D CA 0.416 54.494 54.000 0.131 0.000 0.908 73 D CB 1.593 42.524 40.800 0.219 0.000 1.170 73 D HN 0.589 nan 8.370 nan 0.000 0.558 74 T N -0.250 114.332 114.554 0.047 0.000 3.055 74 T HA -0.051 4.296 4.350 -0.005 0.000 0.265 74 T C 1.723 176.431 174.700 0.014 0.000 1.111 74 T CA 0.577 62.690 62.100 0.022 0.000 1.118 74 T CB 0.226 69.100 68.868 0.009 0.000 0.909 74 T HN 0.112 nan 8.240 nan 0.000 0.501 75 S N 2.252 117.968 115.700 0.027 0.000 2.355 75 S HA -0.048 4.419 4.470 -0.005 0.000 0.222 75 S C 2.204 176.819 174.600 0.024 0.000 1.031 75 S CA 1.418 59.631 58.200 0.022 0.000 0.993 75 S CB -0.311 62.906 63.200 0.029 0.000 0.859 75 S HN 0.837 nan 8.310 nan 0.000 0.453 76 S N 0.650 116.374 115.700 0.040 0.000 2.554 76 S HA 0.222 4.689 4.470 -0.005 0.000 0.226 76 S C 0.180 174.793 174.600 0.021 0.000 0.980 76 S CA -0.429 57.793 58.200 0.037 0.000 0.939 76 S CB -0.248 62.990 63.200 0.064 0.000 0.832 76 S HN 0.378 nan 8.310 nan 0.000 0.486 77 N N 1.701 120.411 118.700 0.017 0.000 2.714 77 N HA -0.117 4.620 4.740 -0.005 0.000 0.252 77 N C -1.002 174.499 175.510 -0.015 0.000 1.014 77 N CA 1.444 54.501 53.050 0.011 0.000 0.735 77 N CB -1.704 36.795 38.487 0.020 0.000 0.924 77 N HN 0.569 nan 8.380 nan 0.000 0.540 78 T N -0.191 114.333 114.554 -0.050 0.000 2.863 78 T HA 0.715 5.062 4.350 -0.005 0.000 0.285 78 T C 0.176 174.725 174.700 -0.251 0.000 1.009 78 T CA -0.487 61.498 62.100 -0.191 0.000 0.989 78 T CB 2.438 71.135 68.868 -0.285 0.000 1.004 78 T HN 0.333 nan 8.240 nan 0.000 0.455 79 A N 2.370 125.031 122.820 -0.266 0.000 2.340 79 A HA 0.854 5.171 4.320 -0.005 0.000 0.331 79 A C -1.637 175.883 177.584 -0.106 0.000 1.140 79 A CA -0.685 51.312 52.037 -0.068 0.000 0.801 79 A CB 0.754 19.813 19.000 0.098 0.000 1.234 79 A HN 0.801 nan 8.150 nan 0.000 0.469 80 Y N 0.061 120.527 120.300 0.276 0.000 2.499 80 Y HA 0.603 5.150 4.550 -0.005 0.000 0.347 80 Y C -0.492 175.213 175.900 -0.325 0.000 0.987 80 Y CA -0.797 57.336 58.100 0.055 0.000 1.044 80 Y CB 2.285 40.729 38.460 -0.026 0.000 1.245 80 Y HN 0.602 nan 8.280 nan 0.000 0.461 81 L N 3.173 123.983 121.223 -0.688 0.000 2.372 81 L HA 0.511 4.847 4.340 -0.005 0.000 0.273 81 L C -0.943 175.595 176.870 -0.554 0.000 0.989 81 L CA -0.428 53.822 54.840 -0.983 0.000 0.841 81 L CB 1.561 42.448 42.059 -1.953 0.000 1.225 81 L HN 0.721 nan 8.230 nan 0.000 0.414 82 Q N 3.639 123.230 119.800 -0.347 0.000 2.257 82 Q HA 0.579 4.916 4.340 -0.005 0.000 0.255 82 Q C -1.639 174.206 176.000 -0.258 0.000 0.920 82 Q CA -0.676 54.972 55.803 -0.259 0.000 0.927 82 Q CB 1.295 29.926 28.738 -0.178 0.000 1.229 82 Q HN 0.631 nan 8.270 nan 0.000 0.433 83 L N 3.100 124.176 121.223 -0.244 0.000 2.333 83 L HA 0.485 4.822 4.340 -0.005 0.000 0.280 83 L C -0.410 176.384 176.870 -0.126 0.000 1.004 83 L CA 0.002 54.726 54.840 -0.193 0.000 0.820 83 L CB 1.628 43.539 42.059 -0.247 0.000 1.247 83 L HN 0.796 nan 8.230 nan 0.000 0.416 84 S N 0.538 116.184 115.700 -0.090 0.000 2.718 84 S HA 0.658 5.125 4.470 -0.005 0.000 0.300 84 S C 0.174 174.750 174.600 -0.039 0.000 1.117 84 S CA -0.456 57.704 58.200 -0.066 0.000 1.002 84 S CB 1.382 64.541 63.200 -0.068 0.000 1.092 84 S HN 0.541 nan 8.310 nan 0.000 0.542 85 S N 0.631 116.312 115.700 -0.032 0.000 3.447 85 S HA -0.112 4.355 4.470 -0.005 0.000 0.371 85 S C 0.067 174.664 174.600 -0.004 0.000 0.951 85 S CA -0.019 58.170 58.200 -0.017 0.000 1.269 85 S CB -1.740 61.450 63.200 -0.017 0.000 0.919 85 S HN 0.643 nan 8.310 nan 0.000 0.516 86 L N 1.350 122.571 121.223 -0.003 0.000 2.529 86 L HA 0.329 4.666 4.340 -0.005 0.000 0.287 86 L C 1.122 178.010 176.870 0.029 0.000 1.241 86 L CA 1.322 56.170 54.840 0.014 0.000 0.857 86 L CB 0.148 42.213 42.059 0.010 0.000 1.113 86 L HN 0.495 nan 8.230 nan 0.000 0.504 87 T N 0.145 114.729 114.554 0.049 0.000 2.868 87 T HA 0.198 4.545 4.350 -0.005 0.000 0.306 87 T C 0.821 175.566 174.700 0.074 0.000 1.224 87 T CA 0.079 62.210 62.100 0.052 0.000 1.012 87 T CB 1.709 70.603 68.868 0.044 0.000 1.221 87 T HN 0.693 nan 8.240 nan 0.000 0.499 88 S N 0.737 116.478 115.700 0.069 0.000 2.419 88 S HA -0.100 4.367 4.470 -0.005 0.000 0.235 88 S C 1.935 176.591 174.600 0.093 0.000 1.019 88 S CA 1.739 59.989 58.200 0.083 0.000 0.982 88 S CB -0.583 62.658 63.200 0.068 0.000 0.789 88 S HN 0.876 nan 8.310 nan 0.000 0.490 89 E N 1.635 121.886 120.200 0.084 0.000 2.338 89 E HA -0.100 4.246 4.350 -0.005 0.000 0.197 89 E C 1.491 178.175 176.600 0.139 0.000 1.007 89 E CA 1.271 57.726 56.400 0.093 0.000 0.849 89 E CB -0.943 28.798 29.700 0.069 0.000 0.774 89 E HN 0.796 nan 8.360 nan 0.000 0.506 90 D N 0.175 120.671 120.400 0.160 0.000 2.347 90 D HA -0.015 4.622 4.640 -0.005 0.000 0.213 90 D C 0.261 176.730 176.300 0.281 0.000 0.985 90 D CA 0.563 54.711 54.000 0.247 0.000 0.879 90 D CB -0.081 40.833 40.800 0.189 0.000 0.919 90 D HN 0.270 nan 8.370 nan 0.000 0.526 91 T N 1.653 116.320 114.554 0.188 0.000 2.793 91 T HA 0.393 4.739 4.350 -0.005 0.000 0.289 91 T C 0.222 174.995 174.700 0.122 0.000 0.956 91 T CA 0.096 62.298 62.100 0.169 0.000 1.177 91 T CB 0.488 69.439 68.868 0.139 0.000 0.897 91 T HN 0.148 nan 8.240 nan 0.000 0.533 92 A N 3.335 126.221 122.820 0.110 0.000 2.544 92 A HA 0.610 4.927 4.320 -0.005 0.000 0.291 92 A C -0.998 176.517 177.584 -0.115 0.000 1.055 92 A CA -0.831 51.151 52.037 -0.092 0.000 0.651 92 A CB 0.826 19.605 19.000 -0.369 0.000 1.296 92 A HN 0.529 nan 8.150 nan 0.000 0.431 93 V N 0.880 120.668 119.914 -0.210 0.000 2.498 93 V HA 0.400 4.517 4.120 -0.005 0.000 0.279 93 V C -1.065 174.774 176.094 -0.425 0.000 1.048 93 V CA 0.159 62.311 62.300 -0.247 0.000 0.967 93 V CB 0.506 32.140 31.823 -0.315 0.000 0.988 93 V HN 0.647 nan 8.190 nan 0.000 0.473 94 Y N 4.070 124.289 120.300 -0.135 0.000 2.334 94 Y HA 0.531 5.079 4.550 -0.004 0.000 0.336 94 Y C -0.378 175.524 175.900 0.005 0.000 0.960 94 Y CA -0.565 57.559 58.100 0.040 0.000 1.164 94 Y CB 1.140 39.697 38.460 0.161 0.000 1.155 94 Y HN 0.527 nan 8.280 nan 0.000 0.478 95 Y N 2.455 122.910 120.300 0.258 0.000 2.320 95 Y HA 0.417 4.965 4.550 -0.004 0.000 0.334 95 Y C 0.567 176.263 175.900 -0.340 0.000 1.055 95 Y CA -1.326 56.803 58.100 0.049 0.000 1.143 95 Y CB 0.859 39.417 38.460 0.164 0.000 1.193 95 Y HN 0.693 nan 8.280 nan 0.000 0.477 96 c N 1.202 119.455 118.600 -0.579 0.000 2.364 96 c HA 0.901 5.468 4.570 -0.005 0.000 0.356 96 c C 0.334 174.024 174.090 -0.666 0.000 1.201 96 c CA -0.565 55.047 56.329 -1.195 0.000 2.227 96 c CB 0.360 41.947 42.510 -1.538 0.000 2.387 96 c HN 0.948 nan 8.230 nan 0.000 0.546 97 T N 1.170 115.316 114.554 -0.679 0.000 2.861 97 T HA 0.547 4.893 4.350 -0.005 0.000 0.287 97 T C -0.835 173.685 174.700 -0.299 0.000 1.003 97 T CA -0.550 61.236 62.100 -0.524 0.000 0.977 97 T CB 1.339 69.699 68.868 -0.847 0.000 0.996 97 T HN 1.041 nan 8.240 nan 0.000 0.448 98 L N 4.395 125.519 121.223 -0.164 0.000 2.334 98 L HA 0.489 4.826 4.340 -0.005 0.000 0.286 98 L C 1.069 177.865 176.870 -0.124 0.000 1.108 98 L CA 1.284 56.072 54.840 -0.086 0.000 0.875 98 L CB -0.929 41.103 42.059 -0.045 0.000 1.246 98 L HN 1.219 nan 8.230 nan 0.000 0.439 99 S N 3.080 118.700 115.700 -0.133 0.000 4.138 99 S HA -0.377 4.090 4.470 -0.005 0.000 0.574 99 S C 1.257 175.627 174.600 -0.383 0.000 1.895 99 S CA 1.639 59.687 58.200 -0.253 0.000 4.239 99 S CB -1.243 61.745 63.200 -0.354 0.000 0.264 99 S HN 0.936 nan 8.310 nan 0.000 0.489 100 H N 0.257 119.104 119.070 -0.370 0.000 2.524 100 H HA 0.444 4.997 4.556 -0.004 0.000 0.280 100 H C 0.062 175.219 175.328 -0.285 0.000 1.018 100 H CA -0.144 55.699 56.048 -0.343 0.000 1.165 100 H CB -0.433 29.103 29.762 -0.376 0.000 1.411 100 H HN 0.361 nan 8.280 nan 0.000 0.569 101 F N 1.450 121.492 119.950 0.154 0.000 2.411 101 F HA 0.238 4.762 4.527 -0.004 0.000 0.352 101 F C -0.643 175.224 175.800 0.112 0.000 1.123 101 F CA -1.340 56.764 58.000 0.173 0.000 1.044 101 F CB 0.873 39.888 39.000 0.025 0.000 1.135 101 F HN 0.090 nan 8.300 nan 0.000 0.461 102 W N 2.203 123.559 121.300 0.092 0.000 2.438 102 W HA 0.577 5.235 4.660 -0.004 0.000 0.324 102 W C 0.585 177.112 176.519 0.013 0.000 1.119 102 W CA -0.955 56.382 57.345 -0.014 0.000 1.221 102 W CB 0.780 30.166 29.460 -0.123 0.000 1.253 102 W HN 0.570 nan 8.180 nan 0.000 0.555 103 G N 1.275 110.187 108.800 0.185 0.000 2.653 103 G HA2 0.060 4.017 3.960 -0.005 0.000 0.265 103 G HA3 0.060 4.017 3.960 -0.005 0.000 0.265 103 G C 0.437 175.516 174.900 0.298 0.000 1.237 103 G CA -0.368 44.823 45.100 0.152 0.000 0.946 103 G HN 0.457 nan 8.290 nan 0.000 0.522 104 Q N -0.292 119.632 119.800 0.207 0.000 2.451 104 Q HA 0.191 4.528 4.340 -0.005 0.000 0.206 104 Q C 1.294 177.431 176.000 0.229 0.000 0.947 104 Q CA 0.805 56.743 55.803 0.226 0.000 0.937 104 Q CB 0.052 28.859 28.738 0.115 0.000 1.025 104 Q HN 1.169 nan 8.270 nan 0.000 0.511 105 G N 0.412 109.303 108.800 0.151 0.000 2.692 105 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.686 105 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.686 105 G C -0.724 174.147 174.900 -0.048 0.000 1.243 105 G CA -0.462 44.538 45.100 -0.167 0.000 0.782 105 G HN 0.058 nan 8.290 nan 0.000 0.625 106 T N 1.787 116.337 114.554 -0.006 0.000 2.809 106 T HA 0.617 4.964 4.350 -0.005 0.000 0.284 106 T C 0.370 175.116 174.700 0.078 0.000 0.992 106 T CA -0.073 62.067 62.100 0.067 0.000 0.957 106 T CB 1.438 70.391 68.868 0.142 0.000 0.942 106 T HN 0.777 nan 8.240 nan 0.000 0.439 107 T N 4.259 118.836 114.554 0.039 0.000 2.737 107 T HA 0.338 4.685 4.350 -0.005 0.000 0.296 107 T C -0.171 174.581 174.700 0.087 0.000 0.922 107 T CA -0.370 61.758 62.100 0.047 0.000 1.079 107 T CB 0.041 68.910 68.868 0.001 0.000 0.892 107 T HN 0.288 nan 8.240 nan 0.000 0.514 108 L N 4.843 126.165 121.223 0.165 0.000 2.272 108 L HA 0.506 4.843 4.340 -0.005 0.000 0.289 108 L C -0.133 176.814 176.870 0.129 0.000 1.032 108 L CA 0.018 54.945 54.840 0.145 0.000 0.810 108 L CB 1.284 43.453 42.059 0.183 0.000 1.205 108 L HN 0.518 nan 8.230 nan 0.000 0.422 109 T N 4.754 119.361 114.554 0.089 0.000 2.772 109 T HA 0.494 4.840 4.350 -0.005 0.000 0.288 109 T C -0.480 174.301 174.700 0.135 0.000 0.994 109 T CA -0.399 61.764 62.100 0.105 0.000 0.951 109 T CB 1.217 70.112 68.868 0.045 0.000 0.933 109 T HN 0.327 nan 8.240 nan 0.000 0.447 110 V N 3.506 123.510 119.914 0.150 0.000 2.318 110 V HA 0.714 4.831 4.120 -0.005 0.000 0.271 110 V C 0.105 176.296 176.094 0.162 0.000 1.030 110 V CA -0.306 62.074 62.300 0.133 0.000 0.844 110 V CB 0.938 32.824 31.823 0.106 0.000 1.015 110 V HN 0.941 nan 8.190 nan 0.000 0.460 111 S N 2.668 118.471 115.700 0.172 0.000 2.542 111 S HA 0.310 4.777 4.470 -0.005 0.000 0.276 111 S C 0.792 175.436 174.600 0.073 0.000 1.148 111 S CA 0.089 58.384 58.200 0.158 0.000 0.886 111 S CB 2.071 65.481 63.200 0.350 0.000 1.109 111 S HN 0.849 nan 8.310 nan 0.000 0.458 112 S N 2.394 118.089 115.700 -0.008 0.000 2.522 112 S HA 0.317 4.784 4.470 -0.005 0.000 0.227 112 S C 0.934 175.471 174.600 -0.105 0.000 0.986 112 S CA 0.315 58.492 58.200 -0.039 0.000 0.929 112 S CB -0.350 62.824 63.200 -0.042 0.000 0.769 112 S HN 1.150 nan 8.310 nan 0.000 0.529 113 A N 1.927 124.600 122.820 -0.245 0.000 2.425 113 A HA 0.480 4.797 4.320 -0.005 0.000 0.249 113 A C 0.360 177.793 177.584 -0.252 0.000 1.084 113 A CA -0.476 51.283 52.037 -0.463 0.000 0.781 113 A CB 0.325 18.627 19.000 -1.164 0.000 1.019 113 A HN 0.278 nan 8.150 nan 0.000 0.490 114 K N 0.859 121.180 120.400 -0.133 0.000 2.087 114 K HA 0.434 4.751 4.320 -0.005 0.000 0.255 114 K C 0.276 176.999 176.600 0.205 0.000 0.988 114 K CA -0.465 55.853 56.287 0.052 0.000 0.915 114 K CB 1.354 33.872 32.500 0.030 0.000 1.043 114 K HN 0.792 nan 8.250 nan 0.000 0.457 115 T N 2.919 117.625 114.554 0.254 0.000 2.793 115 T HA 0.094 4.441 4.350 -0.005 0.000 0.289 115 T C -0.095 174.764 174.700 0.265 0.000 0.956 115 T CA 0.523 62.808 62.100 0.310 0.000 1.177 115 T CB -0.204 68.786 68.868 0.203 0.000 0.897 115 T HN 0.571 nan 8.240 nan 0.000 0.533 116 T N 7.228 121.988 114.554 0.343 0.000 2.840 116 T HA 0.424 4.771 4.350 -0.005 0.000 0.287 116 T C -2.490 172.354 174.700 0.241 0.000 0.991 116 T CA -1.400 60.844 62.100 0.240 0.000 0.964 116 T CB 1.786 70.763 68.868 0.180 0.000 0.954 116 T HN 0.285 nan 8.240 nan 0.000 0.438 117 P HA 0.251 nan 4.420 nan 0.000 0.271 117 P C -2.699 174.601 177.300 -0.000 0.000 1.218 117 P CA -1.439 61.722 63.100 0.102 0.000 0.780 117 P CB -0.181 31.579 31.700 0.099 0.000 0.901 118 P HA 0.119 nan 4.420 nan 0.000 0.279 118 P C -0.413 176.819 177.300 -0.113 0.000 1.252 118 P CA -0.279 62.779 63.100 -0.070 0.000 0.811 118 P CB 0.652 32.236 31.700 -0.192 0.000 1.035 119 S N 0.172 115.775 115.700 -0.162 0.000 2.541 119 S HA 0.499 4.966 4.470 -0.005 0.000 0.283 119 S C -0.132 174.119 174.600 -0.582 0.000 1.196 119 S CA -0.741 57.256 58.200 -0.338 0.000 1.062 119 S CB 0.772 63.768 63.200 -0.341 0.000 1.009 119 S HN 0.220 nan 8.310 nan 0.000 0.502 120 V N 3.472 123.068 119.914 -0.530 0.000 2.347 120 V HA 0.376 4.493 4.120 -0.005 0.000 0.280 120 V C -1.421 174.441 176.094 -0.387 0.000 1.021 120 V CA -0.657 61.399 62.300 -0.406 0.000 0.847 120 V CB 0.081 31.775 31.823 -0.215 0.000 0.990 120 V HN 0.857 nan 8.190 nan 0.000 0.444 121 Y N 6.475 126.789 120.300 0.023 0.000 2.328 121 Y HA 0.505 5.052 4.550 -0.005 0.000 0.337 121 Y C -2.116 173.812 175.900 0.047 0.000 0.966 121 Y CA -3.566 54.555 58.100 0.035 0.000 1.136 121 Y CB 1.451 39.935 38.460 0.039 0.000 1.170 121 Y HN 0.435 nan 8.280 nan 0.000 0.470 122 P HA 0.203 nan 4.420 nan 0.000 0.275 122 P C -0.820 176.571 177.300 0.152 0.000 1.227 122 P CA -0.120 63.077 63.100 0.161 0.000 0.781 122 P CB 1.366 33.157 31.700 0.150 0.000 0.906 123 L N 2.231 123.535 121.223 0.135 0.000 2.356 123 L HA 0.602 4.939 4.340 -0.005 0.000 0.264 123 L C 0.460 177.352 176.870 0.036 0.000 1.029 123 L CA -0.665 54.229 54.840 0.090 0.000 0.897 123 L CB 1.056 43.170 42.059 0.092 0.000 1.256 123 L HN 0.334 nan 8.230 nan 0.000 0.444 124 A N 2.867 125.720 122.820 0.054 0.000 2.320 124 A HA 0.797 5.114 4.320 -0.005 0.000 0.334 124 A C -1.413 176.209 177.584 0.063 0.000 1.147 124 A CA -1.168 50.897 52.037 0.047 0.000 0.820 124 A CB 0.736 19.856 19.000 0.200 0.000 1.218 124 A HN 0.551 nan 8.150 nan 0.000 0.482 125 P HA 0.073 nan 4.420 nan 0.000 0.214 125 P C 0.824 178.180 177.300 0.093 0.000 1.169 125 P CA 1.963 65.114 63.100 0.085 0.000 0.908 125 P CB -0.292 31.490 31.700 0.136 0.000 0.791 126 G N -1.995 106.883 108.800 0.130 0.000 2.728 126 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.686 126 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.686 126 G C -0.056 174.886 174.900 0.071 0.000 1.337 126 G CA -0.940 44.217 45.100 0.095 0.000 0.861 126 G HN 0.563 nan 8.290 nan 0.000 0.597 133 S N -1.337 114.374 115.700 0.019 0.000 2.453 133 S HA 0.581 5.048 4.470 -0.005 0.000 0.231 133 S C 1.412 176.025 174.600 0.022 0.000 1.005 133 S CA 2.354 60.566 58.200 0.019 0.000 0.949 133 S CB -0.259 62.949 63.200 0.014 0.000 0.774 133 S HN 1.956 nan 8.310 nan 0.000 0.510 134 S N -0.982 114.729 115.700 0.019 0.000 2.638 134 S HA 0.896 5.363 4.470 -0.005 0.000 0.302 134 S C -0.458 174.153 174.600 0.017 0.000 1.096 134 S CA -0.187 58.022 58.200 0.014 0.000 0.953 134 S CB 1.187 64.387 63.200 -0.000 0.000 1.107 134 S HN 1.385 nan 8.310 nan 0.000 0.503 135 V N 0.705 120.621 119.914 0.003 0.000 2.760 135 V HA 0.828 4.945 4.120 -0.005 0.000 0.309 135 V C -0.107 175.929 176.094 -0.097 0.000 1.077 135 V CA -0.819 61.472 62.300 -0.015 0.000 0.910 135 V CB 1.717 33.569 31.823 0.049 0.000 1.008 135 V HN 0.696 nan 8.190 nan 0.000 0.424 136 T N 6.162 120.650 114.554 -0.111 0.000 2.795 136 T HA 0.792 5.139 4.350 -0.005 0.000 0.282 136 T C -0.235 174.323 174.700 -0.237 0.000 0.980 136 T CA 0.013 62.018 62.100 -0.159 0.000 1.012 136 T CB 0.943 69.763 68.868 -0.081 0.000 0.936 136 T HN 0.602 nan 8.240 nan 0.000 0.457 137 L N 1.635 122.649 121.223 -0.349 0.000 2.298 137 L HA 0.944 5.281 4.340 -0.005 0.000 0.268 137 L C 0.679 177.417 176.870 -0.220 0.000 1.010 137 L CA -0.810 53.808 54.840 -0.370 0.000 0.812 137 L CB 1.998 43.710 42.059 -0.578 0.000 1.331 137 L HN 0.805 nan 8.230 nan 0.000 0.450 138 G N -0.890 107.925 108.800 0.025 0.000 2.649 138 G HA2 0.563 4.520 3.960 -0.005 0.000 0.290 138 G HA3 0.563 4.520 3.960 -0.005 0.000 0.290 138 G C -2.275 172.894 174.900 0.448 0.000 1.426 138 G CA -0.296 44.974 45.100 0.284 0.000 0.794 138 G HN 0.572 nan 8.290 nan 0.000 0.483 139 c N -0.086 118.754 118.600 0.399 0.000 2.481 139 c HA 0.617 5.184 4.570 -0.005 0.000 0.324 139 c C -0.505 173.681 174.090 0.160 0.000 1.170 139 c CA -0.606 55.839 56.329 0.194 0.000 1.361 139 c CB 0.690 43.192 42.510 -0.014 0.000 1.977 139 c HN 0.780 nan 8.230 nan 0.000 0.459 140 L N 5.026 126.340 121.223 0.151 0.000 2.265 140 L HA 0.649 4.986 4.340 -0.005 0.000 0.288 140 L C -0.426 176.499 176.870 0.092 0.000 1.058 140 L CA 0.322 55.264 54.840 0.169 0.000 0.809 140 L CB 1.147 43.363 42.059 0.262 0.000 1.179 140 L HN 0.517 nan 8.230 nan 0.000 0.429 141 V N 5.383 125.362 119.914 0.108 0.000 2.239 141 V HA 0.579 4.696 4.120 -0.005 0.000 0.267 141 V C 0.408 176.640 176.094 0.230 0.000 1.056 141 V CA -0.392 61.952 62.300 0.074 0.000 0.830 141 V CB 0.220 32.050 31.823 0.012 0.000 1.090 141 V HN 0.805 nan 8.190 nan 0.000 0.459 142 K N 1.341 121.835 120.400 0.156 0.000 2.156 142 K HA 0.727 5.043 4.320 -0.005 0.000 0.250 142 K C 1.037 177.738 176.600 0.169 0.000 0.955 142 K CA -0.351 56.053 56.287 0.195 0.000 0.855 142 K CB 1.482 34.133 32.500 0.253 0.000 1.101 142 K HN 1.800 nan 8.250 nan 0.000 0.434 143 G N 0.922 109.791 108.800 0.114 0.000 2.273 143 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.280 143 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.280 143 G C -0.039 174.931 174.900 0.116 0.000 1.047 143 G CA 1.085 46.232 45.100 0.078 0.000 0.869 143 G HN 1.921 nan 8.290 nan 0.000 0.502 144 Y N -2.153 118.185 120.300 0.064 0.000 2.568 144 Y HA 0.881 5.428 4.550 -0.005 0.000 0.327 144 Y C -0.383 175.686 175.900 0.281 0.000 1.163 144 Y CA -2.948 55.159 58.100 0.013 0.000 1.219 144 Y CB 1.459 39.738 38.460 -0.301 0.000 1.308 144 Y HN 0.368 nan 8.280 nan 0.000 0.503 145 F N 2.442 122.557 119.950 0.274 0.000 2.690 145 F HA 0.530 5.054 4.527 -0.005 0.000 0.311 145 F C -2.907 173.173 175.800 0.466 0.000 1.111 145 F CA -1.889 56.322 58.000 0.351 0.000 1.003 145 F CB 2.195 41.305 39.000 0.182 0.000 1.283 145 F HN 0.460 nan 8.300 nan 0.000 0.442 146 P HA 0.205 nan 4.420 nan 0.000 0.306 146 P C -0.755 176.511 177.300 -0.058 0.000 1.309 146 P CA -0.208 62.532 63.100 -0.600 0.000 0.759 146 P CB 0.820 32.143 31.700 -0.629 0.000 1.314 147 E N -0.454 119.540 120.200 -0.343 0.000 2.442 147 E HA 0.110 4.457 4.350 -0.005 0.000 0.260 147 E C -0.262 176.310 176.600 -0.046 0.000 1.148 147 E CA 0.920 57.162 56.400 -0.263 0.000 0.976 147 E CB -0.248 29.183 29.700 -0.448 0.000 0.967 147 E HN 0.397 nan 8.360 nan 0.000 0.454 148 S N -0.348 115.341 115.700 -0.018 0.000 3.913 148 S HA -0.071 4.396 4.470 -0.005 0.000 0.702 148 S C -0.962 173.629 174.600 -0.016 0.000 0.544 148 S CA -0.203 57.978 58.200 -0.031 0.000 1.324 148 S CB -0.557 62.604 63.200 -0.064 0.000 0.702 148 S HN 0.272 nan 8.310 nan 0.000 0.907 149 V N 3.138 122.994 119.914 -0.096 0.000 2.487 149 V HA 0.640 4.757 4.120 -0.005 0.000 0.298 149 V C 0.267 176.286 176.094 -0.126 0.000 1.028 149 V CA -0.305 61.876 62.300 -0.199 0.000 0.860 149 V CB 2.313 33.823 31.823 -0.520 0.000 0.991 149 V HN 0.659 nan 8.190 nan 0.000 0.427 150 T N 4.513 118.997 114.554 -0.116 0.000 2.874 150 T HA 0.312 4.659 4.350 -0.005 0.000 0.321 150 T C -0.455 174.170 174.700 -0.125 0.000 1.075 150 T CA -0.194 61.850 62.100 -0.093 0.000 0.966 150 T CB 1.218 70.042 68.868 -0.073 0.000 1.001 150 T HN 0.468 nan 8.240 nan 0.000 0.476 151 V N 4.076 123.912 119.914 -0.129 0.000 2.364 151 V HA 0.793 4.910 4.120 -0.005 0.000 0.272 151 V C 0.121 176.077 176.094 -0.230 0.000 1.036 151 V CA 0.056 62.223 62.300 -0.221 0.000 0.880 151 V CB 0.219 31.904 31.823 -0.231 0.000 0.991 151 V HN 1.062 nan 8.190 nan 0.000 0.460 152 T N 5.382 119.766 114.554 -0.282 0.000 2.829 152 T HA 0.628 4.975 4.350 -0.005 0.000 0.280 152 T C -0.957 173.581 174.700 -0.271 0.000 0.999 152 T CA -0.623 61.374 62.100 -0.171 0.000 0.983 152 T CB 0.793 69.616 68.868 -0.076 0.000 0.968 152 T HN 0.765 nan 8.240 nan 0.000 0.446 153 W N 2.393 123.680 121.300 -0.022 0.000 2.429 153 W HA 0.604 5.261 4.660 -0.005 0.000 0.314 153 W C 0.258 176.771 176.519 -0.010 0.000 1.062 153 W CA -0.197 57.137 57.345 -0.017 0.000 1.211 153 W CB 1.156 30.601 29.460 -0.025 0.000 1.305 153 W HN 0.835 nan 8.180 nan 0.000 0.476 161 S N 1.918 117.527 115.700 -0.152 0.000 3.054 161 S HA 0.404 4.871 4.470 -0.005 0.000 0.243 161 S C 0.115 174.550 174.600 -0.276 0.000 1.013 161 S CA -0.037 58.044 58.200 -0.197 0.000 1.119 161 S CB -1.032 62.081 63.200 -0.145 0.000 0.838 161 S HN 0.462 nan 8.310 nan 0.000 0.505 162 V N 1.895 121.633 119.914 -0.294 0.000 2.532 162 V HA 0.415 4.532 4.120 -0.005 0.000 0.295 162 V C -0.507 175.343 176.094 -0.406 0.000 1.041 162 V CA -0.723 61.417 62.300 -0.268 0.000 0.926 162 V CB 1.399 33.169 31.823 -0.089 0.000 0.992 162 V HN 0.483 nan 8.190 nan 0.000 0.457 163 H N 1.142 120.117 119.070 -0.158 0.000 2.547 163 H HA 0.510 5.063 4.556 -0.005 0.000 0.342 163 H C -0.323 174.773 175.328 -0.388 0.000 1.048 163 H CA -0.329 55.507 56.048 -0.353 0.000 1.204 163 H CB 1.666 31.104 29.762 -0.541 0.000 1.493 163 H HN 0.600 nan 8.280 nan 0.000 0.511 164 T N 4.644 119.041 114.554 -0.261 0.000 2.756 164 T HA 0.257 4.604 4.350 -0.005 0.000 0.290 164 T C -0.637 173.905 174.700 -0.264 0.000 0.985 164 T CA -0.594 61.422 62.100 -0.141 0.000 0.955 164 T CB -0.080 68.774 68.868 -0.023 0.000 0.930 164 T HN 0.274 nan 8.240 nan 0.000 0.451 165 F N 5.771 125.790 119.950 0.115 0.000 2.371 165 F HA 0.333 4.857 4.527 -0.005 0.000 0.363 165 F C -1.582 174.271 175.800 0.088 0.000 1.122 165 F CA -2.669 55.385 58.000 0.090 0.000 1.129 165 F CB 0.446 39.493 39.000 0.078 0.000 1.173 165 F HN 0.314 nan 8.300 nan 0.000 0.489 166 P HA 0.021 nan 4.420 nan 0.000 0.266 166 P C -0.404 176.998 177.300 0.171 0.000 1.193 166 P CA -0.175 63.010 63.100 0.143 0.000 0.770 166 P CB 0.589 32.353 31.700 0.106 0.000 0.836 167 A N 3.716 126.627 122.820 0.152 0.000 2.462 167 A HA 0.345 4.662 4.320 -0.005 0.000 0.243 167 A C 0.141 177.866 177.584 0.235 0.000 1.076 167 A CA -0.137 52.017 52.037 0.196 0.000 0.773 167 A CB -0.401 18.679 19.000 0.134 0.000 1.010 167 A HN 0.535 nan 8.150 nan 0.000 0.493 168 L N 1.899 123.259 121.223 0.228 0.000 2.329 168 L HA 0.330 4.667 4.340 -0.005 0.000 0.279 168 L C -0.451 176.490 176.870 0.119 0.000 1.014 168 L CA -1.015 53.929 54.840 0.173 0.000 0.814 168 L CB 1.700 43.819 42.059 0.099 0.000 1.257 168 L HN 0.621 nan 8.230 nan 0.000 0.424 169 L N 3.467 124.684 121.223 -0.009 0.000 2.462 169 L HA 0.165 4.502 4.340 -0.005 0.000 0.283 169 L C 0.813 177.590 176.870 -0.155 0.000 1.166 169 L CA 0.618 55.290 54.840 -0.281 0.000 0.964 169 L CB 0.476 42.328 42.059 -0.345 0.000 1.294 169 L HN 0.795 nan 8.230 nan 0.000 0.449 170 Q N 4.046 123.770 119.800 -0.126 0.000 3.159 170 Q HA 0.532 4.869 4.340 -0.005 0.000 0.280 170 Q C 0.904 176.850 176.000 -0.089 0.000 1.403 170 Q CA 0.319 56.080 55.803 -0.071 0.000 0.957 170 Q CB -1.329 27.392 28.738 -0.029 0.000 1.729 170 Q HN 1.236 nan 8.270 nan 0.000 0.551 171 S N -0.762 114.877 115.700 -0.101 0.000 3.488 171 S HA 0.264 4.731 4.470 -0.005 0.000 0.492 171 S C 1.744 176.263 174.600 -0.135 0.000 0.779 171 S CA 1.065 59.205 58.200 -0.100 0.000 1.378 171 S CB -1.743 61.417 63.200 -0.067 0.000 0.924 171 S HN 2.449 nan 8.310 nan 0.000 0.719 172 G N -1.549 107.140 108.800 -0.185 0.000 2.550 172 G HA2 0.248 4.205 3.960 -0.005 0.000 0.233 172 G HA3 0.248 4.205 3.960 -0.005 0.000 0.233 172 G C 1.076 175.785 174.900 -0.319 0.000 1.170 172 G CA 1.494 46.437 45.100 -0.261 0.000 0.693 172 G HN 2.460 nan 8.290 nan 0.000 0.512 173 L N -0.433 120.662 121.223 -0.214 0.000 2.313 173 L HA 0.942 5.279 4.340 -0.005 0.000 0.268 173 L C 0.204 176.932 176.870 -0.237 0.000 1.010 173 L CA -1.459 53.301 54.840 -0.133 0.000 0.814 173 L CB 0.500 42.525 42.059 -0.056 0.000 1.304 173 L HN 0.372 nan 8.230 nan 0.000 0.441 174 Y N -0.097 120.047 120.300 -0.259 0.000 2.352 174 Y HA 0.685 5.232 4.550 -0.005 0.000 0.326 174 Y C 0.653 176.295 175.900 -0.430 0.000 1.166 174 Y CA -0.326 57.487 58.100 -0.477 0.000 1.182 174 Y CB 2.110 39.989 38.460 -0.968 0.000 1.216 174 Y HN 0.654 nan 8.280 nan 0.000 0.474 175 T N 4.577 119.149 114.554 0.030 0.000 2.937 175 T HA 0.544 4.891 4.350 -0.005 0.000 0.297 175 T C -0.679 174.151 174.700 0.217 0.000 0.991 175 T CA -0.803 61.380 62.100 0.137 0.000 0.990 175 T CB 0.590 69.522 68.868 0.106 0.000 0.991 175 T HN 0.547 nan 8.240 nan 0.000 0.440 176 M N 1.177 120.963 119.600 0.309 0.000 2.796 176 M HA 0.942 5.419 4.480 -0.005 0.000 0.303 176 M C -0.490 175.950 176.300 0.234 0.000 1.240 176 M CA -0.660 54.803 55.300 0.271 0.000 0.831 176 M CB 2.008 34.781 32.600 0.289 0.000 1.750 176 M HN 0.427 nan 8.290 nan 0.000 0.484 177 S N -0.447 115.413 115.700 0.268 0.000 2.579 177 S HA 0.857 5.324 4.470 -0.005 0.000 0.272 177 S C -1.129 173.744 174.600 0.455 0.000 1.141 177 S CA -0.628 57.742 58.200 0.282 0.000 0.843 177 S CB 1.486 64.790 63.200 0.173 0.000 1.122 177 S HN 1.124 nan 8.310 nan 0.000 0.468 178 S N 0.930 116.894 115.700 0.440 0.000 2.571 178 S HA 0.771 5.238 4.470 -0.005 0.000 0.284 178 S C -0.821 174.109 174.600 0.549 0.000 1.128 178 S CA -0.304 58.198 58.200 0.504 0.000 0.970 178 S CB 1.216 64.683 63.200 0.445 0.000 1.039 178 S HN 1.513 nan 8.310 nan 0.000 0.485 179 S N 2.975 118.929 115.700 0.425 0.000 2.532 179 S HA 0.851 5.318 4.470 -0.005 0.000 0.301 179 S C -0.882 173.587 174.600 -0.219 0.000 1.083 179 S CA -0.712 57.579 58.200 0.152 0.000 1.025 179 S CB 1.606 64.974 63.200 0.280 0.000 1.056 179 S HN 0.997 nan 8.310 nan 0.000 0.494 180 V N 1.989 121.548 119.914 -0.592 0.000 2.709 180 V HA 0.717 4.834 4.120 -0.005 0.000 0.308 180 V C -0.953 174.883 176.094 -0.429 0.000 1.062 180 V CA -0.162 61.719 62.300 -0.697 0.000 0.901 180 V CB 2.255 33.283 31.823 -1.324 0.000 1.003 180 V HN 1.137 nan 8.190 nan 0.000 0.425 181 T N 6.263 120.654 114.554 -0.271 0.000 2.779 181 T HA 0.679 5.026 4.350 -0.005 0.000 0.280 181 T C -0.491 174.117 174.700 -0.152 0.000 0.987 181 T CA -0.330 61.664 62.100 -0.175 0.000 0.966 181 T CB 1.271 70.089 68.868 -0.084 0.000 0.933 181 T HN 1.017 nan 8.240 nan 0.000 0.442 182 V N 1.358 121.196 119.914 -0.126 0.000 3.001 182 V HA 0.769 4.886 4.120 -0.005 0.000 0.314 182 V C -3.004 173.082 176.094 -0.013 0.000 1.099 182 V CA -3.424 58.835 62.300 -0.067 0.000 0.989 182 V CB 1.383 33.172 31.823 -0.056 0.000 1.040 182 V HN 0.464 nan 8.190 nan 0.000 0.434 183 P HA 0.116 nan 4.420 nan 0.000 0.262 183 P C 0.920 178.260 177.300 0.068 0.000 1.182 183 P CA 0.512 63.631 63.100 0.031 0.000 0.761 183 P CB 0.652 32.369 31.700 0.029 0.000 0.795 184 S N 0.691 116.433 115.700 0.070 0.000 2.595 184 S HA -0.109 4.358 4.470 -0.005 0.000 0.235 184 S C 1.387 176.046 174.600 0.098 0.000 0.974 184 S CA 0.967 59.231 58.200 0.107 0.000 0.942 184 S CB -0.895 62.357 63.200 0.087 0.000 0.766 184 S HN 0.510 nan 8.310 nan 0.000 0.536 185 S N -0.143 115.601 115.700 0.072 0.000 2.503 185 S HA 0.204 4.671 4.470 -0.005 0.000 0.217 185 S C 1.826 176.464 174.600 0.063 0.000 0.999 185 S CA 0.512 58.743 58.200 0.052 0.000 0.914 185 S CB -1.079 62.141 63.200 0.034 0.000 0.782 185 S HN 0.631 nan 8.310 nan 0.000 0.520 186 T N -0.687 113.925 114.554 0.096 0.000 3.067 186 T HA 0.302 4.649 4.350 -0.005 0.000 0.261 186 T C -0.024 174.800 174.700 0.207 0.000 1.110 186 T CA 0.154 62.325 62.100 0.117 0.000 1.113 186 T CB -0.238 68.692 68.868 0.103 0.000 0.917 186 T HN 0.571 nan 8.240 nan 0.000 0.499 187 W N 0.793 122.097 121.300 0.005 0.000 3.138 187 W HA 0.496 5.153 4.660 -0.005 0.000 0.331 187 W C -2.528 173.998 176.519 0.011 0.000 1.166 187 W CA -2.024 55.328 57.345 0.012 0.000 1.212 187 W CB 2.240 31.706 29.460 0.009 0.000 1.399 187 W HN -0.223 nan 8.180 nan 0.000 0.514 188 P HA 0.012 nan 4.420 nan 0.000 0.257 188 P C 1.092 178.039 177.300 -0.588 0.000 1.325 188 P CA 0.695 62.958 63.100 -1.395 0.000 0.850 188 P CB 0.180 31.004 31.700 -1.461 0.000 1.324 189 S N -1.496 114.043 115.700 -0.269 0.000 2.442 189 S HA -0.103 4.364 4.470 -0.005 0.000 0.236 189 S C 0.848 175.406 174.600 -0.070 0.000 1.007 189 S CA 0.609 58.729 58.200 -0.133 0.000 0.965 189 S CB -0.683 62.478 63.200 -0.064 0.000 0.773 189 S HN 0.269 nan 8.310 nan 0.000 0.504 190 Q N 0.884 120.672 119.800 -0.020 0.000 2.356 190 Q HA 0.404 4.741 4.340 -0.005 0.000 0.270 190 Q C -1.276 174.813 176.000 0.148 0.000 1.058 190 Q CA -0.475 55.365 55.803 0.061 0.000 0.802 190 Q CB 1.941 30.734 28.738 0.091 0.000 1.303 190 Q HN 0.085 nan 8.270 nan 0.000 0.444 191 T N 1.516 116.150 114.554 0.132 0.000 2.761 191 T HA 0.264 4.611 4.350 -0.005 0.000 0.287 191 T C 0.043 174.892 174.700 0.249 0.000 0.931 191 T CA -0.171 62.043 62.100 0.189 0.000 1.164 191 T CB -0.336 68.605 68.868 0.122 0.000 0.876 191 T HN 0.493 nan 8.240 nan 0.000 0.534 192 V N 3.694 123.831 119.914 0.372 0.000 2.439 192 V HA 0.728 4.845 4.120 -0.005 0.000 0.282 192 V C 0.500 176.772 176.094 0.297 0.000 1.039 192 V CA -0.585 61.900 62.300 0.309 0.000 0.913 192 V CB 1.351 33.302 31.823 0.213 0.000 0.983 192 V HN 0.842 nan 8.190 nan 0.000 0.460 193 T N 4.356 119.071 114.554 0.268 0.000 2.881 193 T HA 0.513 4.860 4.350 -0.005 0.000 0.290 193 T C -0.372 174.308 174.700 -0.033 0.000 1.000 193 T CA -0.177 62.001 62.100 0.129 0.000 0.978 193 T CB 1.198 70.106 68.868 0.068 0.000 0.997 193 T HN 1.330 nan 8.240 nan 0.000 0.443 194 c N 2.050 120.444 118.600 -0.344 0.000 2.319 194 c HA 0.858 5.425 4.570 -0.005 0.000 0.335 194 c C 0.590 174.408 174.090 -0.454 0.000 1.274 194 c CA -0.721 55.099 56.329 -0.847 0.000 1.806 194 c CB 0.120 41.790 42.510 -1.401 0.000 2.329 194 c HN 0.792 nan 8.230 nan 0.000 0.524 195 S N 3.439 118.895 115.700 -0.408 0.000 2.448 195 S HA 0.565 5.032 4.470 -0.005 0.000 0.320 195 S C -0.544 173.903 174.600 -0.256 0.000 1.071 195 S CA -0.374 57.676 58.200 -0.250 0.000 1.113 195 S CB 0.352 63.453 63.200 -0.165 0.000 0.972 195 S HN 0.838 nan 8.310 nan 0.000 0.465 196 V N 5.211 124.992 119.914 -0.220 0.000 2.348 196 V HA 0.622 4.739 4.120 -0.005 0.000 0.270 196 V C 0.555 176.560 176.094 -0.149 0.000 1.037 196 V CA -0.581 61.596 62.300 -0.204 0.000 0.872 196 V CB 0.628 32.322 31.823 -0.214 0.000 1.002 196 V HN 0.970 nan 8.190 nan 0.000 0.464 197 A N 4.204 126.945 122.820 -0.132 0.000 2.290 197 A HA 0.609 4.926 4.320 -0.005 0.000 0.310 197 A C -0.225 177.329 177.584 -0.050 0.000 1.202 197 A CA -0.399 51.587 52.037 -0.085 0.000 0.837 197 A CB 0.319 19.270 19.000 -0.082 0.000 1.139 197 A HN 0.951 nan 8.150 nan 0.000 0.509 198 H N 4.476 123.457 119.070 -0.149 0.000 2.716 198 H HA 0.261 4.814 4.556 -0.005 0.000 0.260 198 H C -2.333 172.945 175.328 -0.083 0.000 1.280 198 H CA -1.724 54.235 56.048 -0.149 0.000 1.506 198 H CB 1.637 31.298 29.762 -0.168 0.000 1.514 198 H HN 0.404 nan 8.280 nan 0.000 0.502 199 P HA -0.160 nan 4.420 nan 0.000 0.216 199 P C 1.466 178.605 177.300 -0.269 0.000 1.153 199 P CA 1.862 64.836 63.100 -0.209 0.000 0.858 199 P CB 0.234 31.839 31.700 -0.158 0.000 0.789 200 A N 0.108 122.646 122.820 -0.471 0.000 1.917 200 A HA -0.216 4.101 4.320 -0.005 0.000 0.219 200 A C 2.214 179.686 177.584 -0.187 0.000 1.182 200 A CA 2.637 54.474 52.037 -0.335 0.000 0.633 200 A CB -1.542 17.235 19.000 -0.373 0.000 0.819 200 A HN 0.378 nan 8.150 nan 0.000 0.448 201 S N -1.989 113.596 115.700 -0.192 0.000 2.556 201 S HA 0.265 4.732 4.470 -0.005 0.000 0.216 201 S C 0.560 175.172 174.600 0.019 0.000 0.970 201 S CA 0.719 58.944 58.200 0.041 0.000 0.912 201 S CB -0.291 63.061 63.200 0.254 0.000 0.790 201 S HN 0.880 nan 8.310 nan 0.000 0.504 202 S N 1.433 117.108 115.700 -0.041 0.000 3.706 202 S HA -0.125 4.342 4.470 -0.005 0.000 0.363 202 S C 0.214 174.813 174.600 -0.002 0.000 0.999 202 S CA 0.890 59.073 58.200 -0.028 0.000 1.143 202 S CB -2.588 60.601 63.200 -0.018 0.000 0.902 202 S HN 1.118 nan 8.310 nan 0.000 0.476 203 T N -2.411 112.152 114.554 0.015 0.000 2.841 203 T HA 0.758 5.105 4.350 -0.005 0.000 0.283 203 T C -0.375 174.322 174.700 -0.005 0.000 1.000 203 T CA -0.013 62.098 62.100 0.018 0.000 0.977 203 T CB 2.228 71.122 68.868 0.044 0.000 0.979 203 T HN 0.656 nan 8.240 nan 0.000 0.446 204 T N 1.653 116.192 114.554 -0.026 0.000 3.008 204 T HA 0.623 4.970 4.350 -0.005 0.000 0.328 204 T C -0.210 174.457 174.700 -0.054 0.000 1.020 204 T CA -0.799 61.272 62.100 -0.048 0.000 1.043 204 T CB 0.395 69.234 68.868 -0.048 0.000 1.010 204 T HN 1.341 nan 8.240 nan 0.000 0.466 205 V N 0.196 120.066 119.914 -0.073 0.000 2.487 205 V HA 0.793 4.910 4.120 -0.005 0.000 0.298 205 V C -1.262 174.776 176.094 -0.093 0.000 1.028 205 V CA -1.291 60.965 62.300 -0.072 0.000 0.860 205 V CB 1.569 33.351 31.823 -0.068 0.000 0.991 205 V HN 0.621 nan 8.190 nan 0.000 0.427 206 D N 3.441 123.797 120.400 -0.074 0.000 2.274 206 D HA 0.600 5.237 4.640 -0.005 0.000 0.239 206 D C 0.396 176.663 176.300 -0.056 0.000 1.104 206 D CA 0.180 54.131 54.000 -0.081 0.000 0.840 206 D CB 1.751 42.517 40.800 -0.057 0.000 1.100 206 D HN 0.996 nan 8.370 nan 0.000 0.477 207 K N 0.917 121.275 120.400 -0.070 0.000 2.185 207 K HA 0.480 4.797 4.320 -0.005 0.000 0.269 207 K C 0.273 176.889 176.600 0.025 0.000 0.987 207 K CA -0.887 55.390 56.287 -0.018 0.000 0.865 207 K CB 1.344 33.832 32.500 -0.019 0.000 1.090 207 K HN 0.199 nan 8.250 nan 0.000 0.450 208 K N 0.000 120.441 120.400 0.068 0.000 2.780 208 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 208 K CA 0.000 56.357 56.287 0.117 0.000 0.838 208 K CB 0.000 32.563 32.500 0.105 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543