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 1rzi_1_N DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQSGAE VKKPGSSVKV ScKASGGTFS SYAISWVRQA PGQGLEWMGG DATA SEQUENCE IPVFGSANYA QKFQGRVTIT ADEATSTTYM ELRSEDTAVY FcAKGGXXXM DATA SEQUENCE DVWGQGTTVT VASASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 V N 2.602 122.496 119.914 -0.034 0.000 2.585 2 V HA 0.197 4.317 4.120 -0.000 0.000 0.296 2 V C -0.977 175.081 176.094 -0.059 0.000 1.035 2 V CA 0.656 62.924 62.300 -0.054 0.000 1.084 2 V CB 0.938 32.677 31.823 -0.141 0.000 0.953 2 V HN 0.486 nan 8.190 nan 0.000 0.483 3 Q N 5.977 125.756 119.800 -0.036 0.000 2.433 3 Q HA 0.687 5.027 4.340 -0.000 0.000 0.279 3 Q C -1.490 174.494 176.000 -0.027 0.000 1.105 3 Q CA -0.759 55.028 55.803 -0.027 0.000 0.815 3 Q CB 2.664 31.396 28.738 -0.010 0.000 1.403 3 Q HN 0.645 nan 8.270 nan 0.000 0.435 4 L N 2.080 123.288 121.223 -0.025 0.000 2.362 4 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 4 L C -0.742 176.118 176.870 -0.017 0.000 0.998 4 L CA -0.679 54.143 54.840 -0.031 0.000 0.820 4 L CB 1.251 43.272 42.059 -0.063 0.000 1.270 4 L HN 0.492 nan 8.230 nan 0.000 0.415 5 L N 3.767 124.977 121.223 -0.022 0.000 2.599 5 L HA 0.301 4.641 4.340 -0.000 0.000 0.241 5 L C 0.437 177.296 176.870 -0.018 0.000 1.207 5 L CA -0.365 54.466 54.840 -0.014 0.000 0.987 5 L CB 0.567 42.617 42.059 -0.015 0.000 1.318 5 L HN 0.702 nan 8.230 nan 0.000 0.458 6 Q N 0.506 120.298 119.800 -0.014 0.000 2.616 6 Q HA 0.020 4.360 4.340 -0.000 0.000 0.269 6 Q C 0.727 176.734 176.000 0.012 0.000 1.148 6 Q CA 0.351 56.154 55.803 -0.000 0.000 1.003 6 Q CB 0.496 29.237 28.738 0.006 0.000 1.322 6 Q HN 0.633 nan 8.270 nan 0.000 0.518 7 S N -0.467 115.254 115.700 0.034 0.000 2.633 7 S HA 0.432 4.902 4.470 -0.000 0.000 0.257 7 S C 0.296 174.906 174.600 0.017 0.000 1.265 7 S CA -0.561 57.654 58.200 0.024 0.000 0.980 7 S CB 0.466 63.687 63.200 0.036 0.000 1.017 7 S HN 0.711 nan 8.310 nan 0.000 0.577 8 G N -0.422 108.385 108.800 0.012 0.000 2.370 8 G HA2 0.593 4.553 3.960 -0.000 0.000 0.317 8 G HA3 0.593 4.553 3.960 -0.000 0.000 0.317 8 G C 0.090 174.993 174.900 0.004 0.000 1.162 8 G CA -0.515 44.587 45.100 0.004 0.000 0.922 8 G HN 1.107 nan 8.290 nan 0.000 0.454 9 A N 2.527 125.347 122.820 0.000 0.000 2.627 9 A HA 0.147 4.467 4.320 -0.000 0.000 0.227 9 A C 0.534 178.123 177.584 0.009 0.000 1.068 9 A CA 0.902 52.942 52.037 0.004 0.000 0.825 9 A CB 0.103 19.096 19.000 -0.011 0.000 0.938 9 A HN 0.695 nan 8.150 nan 0.000 0.488 10 E N -0.442 119.770 120.200 0.021 0.000 2.423 10 E HA 0.615 4.965 4.350 -0.000 0.000 0.269 10 E C -1.472 175.162 176.600 0.057 0.000 0.948 10 E CA -0.925 55.493 56.400 0.030 0.000 0.802 10 E CB 2.183 31.895 29.700 0.020 0.000 1.339 10 E HN 0.463 nan 8.360 nan 0.000 0.445 11 V N 1.948 121.907 119.914 0.075 0.000 2.409 11 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 11 V C -0.447 175.710 176.094 0.106 0.000 1.020 11 V CA -0.848 61.532 62.300 0.133 0.000 0.848 11 V CB 1.314 33.247 31.823 0.183 0.000 0.990 11 V HN 0.435 nan 8.190 nan 0.000 0.430 12 K N 3.372 123.836 120.400 0.107 0.000 2.422 12 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 12 K C -0.928 175.703 176.600 0.051 0.000 0.933 12 K CA -0.891 55.434 56.287 0.064 0.000 0.798 12 K CB 2.734 35.258 32.500 0.041 0.000 1.238 12 K HN 0.497 nan 8.250 nan 0.000 0.428 13 K N 2.103 122.517 120.400 0.024 0.000 2.234 13 K HA 0.338 4.658 4.320 -0.000 0.000 0.282 13 K C -2.477 174.125 176.600 0.003 0.000 1.039 13 K CA -2.164 54.125 56.287 0.003 0.000 0.928 13 K CB 0.272 32.768 32.500 -0.007 0.000 1.039 13 K HN 0.220 nan 8.250 nan 0.000 0.470 14 P HA -0.089 nan 4.420 nan 0.000 0.263 14 P C 0.817 178.115 177.300 -0.003 0.000 1.175 14 P CA 1.151 64.252 63.100 0.002 0.000 0.761 14 P CB 0.346 32.043 31.700 -0.006 0.000 0.794 15 G N 1.341 110.140 108.800 -0.001 0.000 2.234 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 15 G C 0.609 175.504 174.900 -0.009 0.000 0.997 15 G CA 0.375 45.472 45.100 -0.005 0.000 0.623 15 G HN 0.794 nan 8.290 nan 0.000 0.514 16 S N -0.154 115.541 115.700 -0.008 0.000 2.495 16 S HA 0.844 5.314 4.470 -0.000 0.000 0.273 16 S C 0.322 174.909 174.600 -0.022 0.000 1.156 16 S CA 0.837 59.029 58.200 -0.014 0.000 1.032 16 S CB 1.599 64.792 63.200 -0.011 0.000 1.160 16 S HN 1.915 nan 8.310 nan 0.000 0.489 17 S N -1.092 114.589 115.700 -0.032 0.000 2.546 17 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 17 S C -1.110 173.452 174.600 -0.064 0.000 1.121 17 S CA -0.709 57.460 58.200 -0.052 0.000 0.887 17 S CB 1.142 64.308 63.200 -0.057 0.000 1.094 17 S HN 1.201 nan 8.310 nan 0.000 0.474 18 V N 0.994 120.848 119.914 -0.100 0.000 2.914 18 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 18 V C -1.282 174.719 176.094 -0.155 0.000 1.084 18 V CA -0.784 61.446 62.300 -0.116 0.000 0.963 18 V CB 2.035 33.776 31.823 -0.137 0.000 1.025 18 V HN 1.029 nan 8.190 nan 0.000 0.432 19 K N 3.854 124.184 120.400 -0.117 0.000 2.413 19 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 19 K C -1.771 174.777 176.600 -0.086 0.000 0.946 19 K CA -0.508 55.716 56.287 -0.106 0.000 0.823 19 K CB 1.959 34.446 32.500 -0.022 0.000 1.109 19 K HN 0.551 nan 8.250 nan 0.000 0.427 20 V N 3.553 123.371 119.914 -0.159 0.000 2.417 20 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 20 V C -0.086 176.053 176.094 0.075 0.000 1.024 20 V CA -0.576 61.693 62.300 -0.051 0.000 0.861 20 V CB 1.501 33.277 31.823 -0.078 0.000 0.985 20 V HN 0.936 nan 8.190 nan 0.000 0.436 21 S N 3.415 119.181 115.700 0.109 0.000 2.690 21 S HA 0.676 5.146 4.470 -0.000 0.000 0.291 21 S C -0.488 174.176 174.600 0.107 0.000 1.138 21 S CA -0.718 57.484 58.200 0.003 0.000 1.013 21 S CB 1.824 64.896 63.200 -0.213 0.000 1.053 21 S HN 0.906 nan 8.310 nan 0.000 0.539 22 c N 2.722 121.326 118.600 0.007 0.000 3.027 22 c HA 0.523 5.093 4.570 -0.000 0.000 0.350 22 c C -0.753 173.306 174.090 -0.051 0.000 1.042 22 c CA -0.620 55.694 56.329 -0.025 0.000 1.350 22 c CB 0.016 42.469 42.510 -0.095 0.000 1.809 22 c HN 0.977 nan 8.230 nan 0.000 0.513 23 K N 4.094 124.452 120.400 -0.071 0.000 2.262 23 K HA 0.529 4.849 4.320 -0.000 0.000 0.282 23 K C 0.394 176.986 176.600 -0.013 0.000 1.066 23 K CA 0.022 56.267 56.287 -0.071 0.000 0.901 23 K CB 1.424 33.872 32.500 -0.087 0.000 1.089 23 K HN 0.853 nan 8.250 nan 0.000 0.476 24 A N 4.027 126.878 122.820 0.052 0.000 3.051 24 A HA 0.080 4.400 4.320 -0.000 0.000 0.257 24 A C 0.020 177.648 177.584 0.074 0.000 1.785 24 A CA -0.163 51.941 52.037 0.111 0.000 1.420 24 A CB -0.568 18.640 19.000 0.347 0.000 1.063 24 A HN 0.616 nan 8.150 nan 0.000 0.630 25 S N 0.837 116.551 115.700 0.023 0.000 3.232 25 S HA 0.366 4.836 4.470 -0.000 0.000 0.298 25 S C 1.269 175.887 174.600 0.030 0.000 1.159 25 S CA 0.655 58.866 58.200 0.019 0.000 1.240 25 S CB -0.264 62.937 63.200 0.002 0.000 1.584 25 S HN 1.308 nan 8.310 nan 0.000 0.558 26 G N 0.567 109.403 108.800 0.061 0.000 4.106 26 G HA2 0.359 4.319 3.960 -0.000 0.000 0.220 26 G HA3 0.359 4.319 3.960 -0.000 0.000 0.220 26 G C 0.058 175.027 174.900 0.116 0.000 0.853 26 G CA -0.025 45.113 45.100 0.063 0.000 0.920 26 G HN 0.999 nan 8.290 nan 0.000 0.715 27 G N -0.804 108.126 108.800 0.215 0.000 2.570 27 G HA2 0.472 4.432 3.960 -0.000 0.000 0.310 27 G HA3 0.472 4.432 3.960 -0.000 0.000 0.310 27 G C -0.855 174.234 174.900 0.315 0.000 1.266 27 G CA 0.318 45.616 45.100 0.331 0.000 0.825 27 G HN 0.463 nan 8.290 nan 0.000 0.483 28 T N 2.165 116.788 114.554 0.115 0.000 3.462 28 T HA 0.126 4.476 4.350 -0.000 0.000 0.257 28 T C 1.139 175.600 174.700 -0.398 0.000 1.015 28 T CA 0.077 62.056 62.100 -0.202 0.000 1.135 28 T CB -0.560 68.095 68.868 -0.355 0.000 1.061 28 T HN 0.398 nan 8.240 nan 0.000 0.772 29 F N 3.538 123.432 119.950 -0.093 0.000 2.043 29 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 29 F C 2.666 178.390 175.800 -0.127 0.000 1.118 29 F CA 2.344 60.350 58.000 0.010 0.000 1.202 29 F CB -0.616 38.409 39.000 0.042 0.000 0.965 29 F HN 0.575 nan 8.300 nan 0.000 0.482 30 S N 0.180 115.876 115.700 -0.007 0.000 2.414 30 S HA -0.369 4.101 4.470 -0.000 0.000 0.241 30 S C 2.005 176.394 174.600 -0.351 0.000 1.079 30 S CA 2.313 60.432 58.200 -0.135 0.000 1.087 30 S CB -1.679 61.489 63.200 -0.054 0.000 0.927 30 S HN 0.712 nan 8.310 nan 0.000 0.456 31 S N 1.147 116.596 115.700 -0.418 0.000 2.315 31 S HA 0.094 4.564 4.470 -0.000 0.000 0.196 31 S C 0.659 175.032 174.600 -0.378 0.000 1.045 31 S CA -0.153 57.796 58.200 -0.419 0.000 1.055 31 S CB -1.593 61.322 63.200 -0.476 0.000 0.963 31 S HN 0.602 nan 8.310 nan 0.000 0.439 32 Y N 2.631 122.793 120.300 -0.230 0.000 2.956 32 Y HA -0.049 4.501 4.550 -0.000 0.000 0.391 32 Y C 0.855 176.588 175.900 -0.278 0.000 1.101 32 Y CA -0.131 57.829 58.100 -0.233 0.000 1.556 32 Y CB -0.278 38.040 38.460 -0.237 0.000 1.006 32 Y HN 0.605 nan 8.280 nan 0.000 0.551 33 A N 6.959 129.766 122.820 -0.021 0.000 2.506 33 A HA 0.461 4.780 4.320 -0.000 0.000 0.320 33 A C -0.040 177.505 177.584 -0.066 0.000 1.424 33 A CA -0.568 51.432 52.037 -0.061 0.000 1.044 33 A CB -0.308 18.686 19.000 -0.010 0.000 1.140 33 A HN 0.704 nan 8.150 nan 0.000 0.538 34 I N 1.974 122.485 120.570 -0.099 0.000 2.441 34 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 34 I C 0.810 176.894 176.117 -0.055 0.000 1.049 34 I CA 0.209 61.438 61.300 -0.119 0.000 1.381 34 I CB 1.508 39.436 38.000 -0.120 0.000 1.409 34 I HN 0.562 nan 8.210 nan 0.000 0.523 35 S N 5.229 120.835 115.700 -0.156 0.000 2.568 35 S HA 0.588 5.058 4.470 -0.000 0.000 0.302 35 S C -1.678 172.742 174.600 -0.300 0.000 1.082 35 S CA -0.538 57.604 58.200 -0.097 0.000 1.009 35 S CB 0.958 64.174 63.200 0.026 0.000 1.069 35 S HN 0.418 nan 8.310 nan 0.000 0.500 36 W N 2.719 123.845 121.300 -0.291 0.000 2.475 36 W HA 0.617 5.277 4.660 0.000 0.000 0.320 36 W C -0.953 175.415 176.519 -0.252 0.000 1.022 36 W CA -0.490 56.723 57.345 -0.220 0.000 1.240 36 W CB 1.540 30.879 29.460 -0.202 0.000 1.328 36 W HN 0.382 nan 8.180 nan 0.000 0.439 37 V N 4.105 124.111 119.914 0.153 0.000 2.815 37 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 37 V C -0.203 176.101 176.094 0.350 0.000 1.064 37 V CA -1.362 61.067 62.300 0.214 0.000 0.952 37 V CB 1.992 33.988 31.823 0.289 0.000 1.020 37 V HN 0.527 nan 8.190 nan 0.000 0.439 38 R N 2.359 122.991 120.500 0.219 0.000 2.725 38 R HA 0.780 5.120 4.340 -0.000 0.000 0.277 38 R C -1.221 175.135 176.300 0.093 0.000 0.987 38 R CA -0.822 55.302 56.100 0.039 0.000 0.901 38 R CB 2.162 32.274 30.300 -0.313 0.000 1.207 38 R HN 0.686 nan 8.270 nan 0.000 0.463 39 Q N 2.497 122.325 119.800 0.047 0.000 2.290 39 Q HA 0.521 4.861 4.340 -0.000 0.000 0.269 39 Q C -1.348 174.652 176.000 -0.000 0.000 1.016 39 Q CA -0.666 55.192 55.803 0.091 0.000 0.754 39 Q CB 2.217 31.083 28.738 0.214 0.000 1.247 39 Q HN 0.867 nan 8.270 nan 0.000 0.451 40 A N 4.967 127.795 122.820 0.013 0.000 2.407 40 A HA 0.487 4.807 4.320 -0.000 0.000 0.248 40 A C -2.277 175.324 177.584 0.029 0.000 1.082 40 A CA -1.188 50.856 52.037 0.012 0.000 0.785 40 A CB -0.200 18.825 19.000 0.042 0.000 1.020 40 A HN 0.629 nan 8.150 nan 0.000 0.489 41 P HA 0.037 nan 4.420 nan 0.000 0.257 41 P C 0.800 178.125 177.300 0.042 0.000 1.144 41 P CA 2.235 65.357 63.100 0.036 0.000 0.761 41 P CB 0.049 31.780 31.700 0.053 0.000 0.734 42 G N 2.294 111.117 108.800 0.038 0.000 2.334 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.279 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.279 42 G C -0.211 174.714 174.900 0.041 0.000 0.918 42 G CA -0.064 45.060 45.100 0.039 0.000 1.314 42 G HN 0.520 nan 8.290 nan 0.000 0.463 43 Q N -1.328 118.499 119.800 0.044 0.000 2.737 43 Q HA 0.641 4.981 4.340 -0.000 0.000 0.307 43 Q C 0.564 176.596 176.000 0.052 0.000 0.905 43 Q CA -0.183 55.649 55.803 0.048 0.000 0.753 43 Q CB 1.002 29.772 28.738 0.053 0.000 1.463 43 Q HN 0.783 nan 8.270 nan 0.000 0.455 44 G N 0.253 109.088 108.800 0.059 0.000 2.606 44 G HA2 0.471 4.431 3.960 -0.000 0.000 0.252 44 G HA3 0.471 4.431 3.960 -0.000 0.000 0.252 44 G C -0.119 174.837 174.900 0.092 0.000 1.206 44 G CA -0.449 44.691 45.100 0.066 0.000 0.861 44 G HN 0.339 nan 8.290 nan 0.000 0.561 45 L N -0.132 121.150 121.223 0.098 0.000 2.452 45 L HA 0.369 4.709 4.340 -0.000 0.000 0.267 45 L C 0.501 177.481 176.870 0.183 0.000 1.188 45 L CA 0.111 55.036 54.840 0.142 0.000 0.821 45 L CB 0.953 43.096 42.059 0.140 0.000 1.102 45 L HN 0.588 nan 8.230 nan 0.000 0.470 46 E N 1.579 121.913 120.200 0.223 0.000 2.294 46 E HA 0.113 4.463 4.350 -0.000 0.000 0.272 46 E C -1.676 175.105 176.600 0.302 0.000 0.896 46 E CA -0.722 55.843 56.400 0.275 0.000 0.802 46 E CB 1.120 30.990 29.700 0.283 0.000 1.267 46 E HN 0.461 nan 8.360 nan 0.000 0.406 47 W N 7.288 128.693 121.300 0.176 0.000 2.469 47 W HA 0.102 4.762 4.660 -0.000 0.000 0.321 47 W C 0.517 177.128 176.519 0.152 0.000 1.415 47 W CA 0.229 57.666 57.345 0.154 0.000 1.308 47 W CB 0.535 30.075 29.460 0.133 0.000 1.368 47 W HN 0.720 nan 8.180 nan 0.000 0.546 48 M N 4.534 123.841 119.600 -0.487 0.000 2.357 48 M HA 0.280 4.760 4.480 -0.000 0.000 0.266 48 M C 1.066 176.948 176.300 -0.698 0.000 1.095 48 M CA 1.131 56.088 55.300 -0.572 0.000 1.156 48 M CB -0.165 32.103 32.600 -0.553 0.000 1.365 48 M HN 0.509 nan 8.290 nan 0.000 0.447 49 G N -0.625 107.355 108.800 -1.368 0.000 2.352 49 G HA2 0.402 4.362 3.960 -0.000 0.000 0.305 49 G HA3 0.402 4.362 3.960 -0.000 0.000 0.305 49 G C -1.462 173.101 174.900 -0.561 0.000 1.537 49 G CA -0.607 43.792 45.100 -1.168 0.000 0.959 49 G HN 0.353 nan 8.290 nan 0.000 0.668 50 G N -1.051 107.729 108.800 -0.034 0.000 2.569 50 G HA2 0.920 4.880 3.960 -0.000 0.000 0.300 50 G HA3 0.920 4.880 3.960 -0.000 0.000 0.300 50 G C -0.500 174.493 174.900 0.156 0.000 1.269 50 G CA -0.110 45.091 45.100 0.169 0.000 0.959 50 G HN 1.323 nan 8.290 nan 0.000 0.478 51 I N -0.546 120.099 120.570 0.125 0.000 3.710 51 I HA 0.707 4.877 4.170 -0.000 0.000 0.293 51 I C -2.758 173.348 176.117 -0.018 0.000 1.170 51 I CA -2.142 59.203 61.300 0.075 0.000 1.186 51 I CB 2.420 40.479 38.000 0.098 0.000 1.308 51 I HN 0.396 nan 8.210 nan 0.000 0.437 52 P HA 0.631 nan 4.420 nan 0.000 0.298 52 P C -0.781 176.256 177.300 -0.438 0.000 1.253 52 P CA -0.004 62.904 63.100 -0.320 0.000 1.115 52 P CB 3.242 34.655 31.700 -0.479 0.000 1.592 53 V N -3.015 116.768 119.914 -0.219 0.000 0.397 53 V HA -0.240 3.880 4.120 -0.000 0.000 0.092 53 V C -0.445 175.621 176.094 -0.045 0.000 2.706 53 V CA 2.222 64.410 62.300 -0.186 0.000 3.796 53 V CB -1.790 29.832 31.823 -0.336 0.000 1.053 53 V HN 0.623 nan 8.190 nan 0.000 1.109 54 F N -0.043 119.913 119.950 0.010 0.000 2.562 54 F HA 0.814 5.341 4.527 -0.000 0.000 0.319 54 F C 0.326 176.135 175.800 0.015 0.000 1.154 54 F CA -1.031 56.975 58.000 0.011 0.000 0.931 54 F CB 0.830 39.830 39.000 -0.000 0.000 1.198 54 F HN 0.187 nan 8.300 nan 0.000 0.444 55 G N 2.795 111.743 108.800 0.246 0.000 2.138 55 G HA2 0.410 4.370 3.960 -0.000 0.000 0.263 55 G HA3 0.410 4.370 3.960 -0.000 0.000 0.263 55 G C -0.343 174.648 174.900 0.153 0.000 1.103 55 G CA 0.672 45.869 45.100 0.162 0.000 1.014 55 G HN 1.812 nan 8.290 nan 0.000 0.418 56 S N -0.024 115.754 115.700 0.130 0.000 2.884 56 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 56 S C -0.785 173.833 174.600 0.030 0.000 0.782 56 S CA -0.362 57.877 58.200 0.065 0.000 0.854 56 S CB 0.134 63.376 63.200 0.070 0.000 1.076 56 S HN 2.287 nan 8.310 nan 0.000 0.525 57 A N 2.241 124.981 122.820 -0.133 0.000 2.398 57 A HA 0.811 5.131 4.320 -0.000 0.000 0.301 57 A C -0.782 176.479 177.584 -0.539 0.000 1.041 57 A CA -0.807 51.095 52.037 -0.224 0.000 0.711 57 A CB 1.128 20.042 19.000 -0.144 0.000 1.240 57 A HN 0.715 nan 8.150 nan 0.000 0.420 58 N N 1.535 120.102 118.700 -0.222 0.000 2.458 58 N HA 0.387 5.127 4.740 -0.000 0.000 0.270 58 N C -1.118 174.385 175.510 -0.012 0.000 1.102 58 N CA 0.646 53.641 53.050 -0.092 0.000 0.967 58 N CB 0.354 38.965 38.487 0.205 0.000 1.078 58 N HN 0.643 nan 8.380 nan 0.000 0.471 59 Y N -0.262 120.148 120.300 0.182 0.000 2.528 59 Y HA 0.605 5.155 4.550 -0.000 0.000 0.335 59 Y C 0.398 176.477 175.900 0.298 0.000 1.093 59 Y CA -1.550 56.633 58.100 0.139 0.000 1.134 59 Y CB 1.394 39.912 38.460 0.096 0.000 1.253 59 Y HN 0.391 nan 8.280 nan 0.000 0.478 60 A N 1.695 124.822 122.820 0.512 0.000 2.276 60 A HA 0.246 4.566 4.320 -0.000 0.000 0.316 60 A C 0.574 178.395 177.584 0.396 0.000 1.229 60 A CA -0.585 51.779 52.037 0.546 0.000 0.851 60 A CB 0.846 20.273 19.000 0.713 0.000 1.165 60 A HN 1.071 nan 8.150 nan 0.000 0.513 61 Q N 1.279 121.248 119.800 0.283 0.000 2.310 61 Q HA -0.360 3.980 4.340 -0.000 0.000 0.223 61 Q C 1.577 177.654 176.000 0.128 0.000 1.090 61 Q CA 2.865 58.776 55.803 0.180 0.000 0.968 61 Q CB -0.427 28.390 28.738 0.132 0.000 1.059 61 Q HN 0.864 nan 8.270 nan 0.000 0.497 62 K N -0.401 120.044 120.400 0.076 0.000 2.059 62 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 62 K C 1.155 177.633 176.600 -0.203 0.000 1.050 62 K CA 1.254 57.470 56.287 -0.118 0.000 0.927 62 K CB -0.284 32.056 32.500 -0.268 0.000 0.714 62 K HN 0.195 nan 8.250 nan 0.000 0.447 63 F N 1.562 121.554 119.950 0.070 0.000 2.759 63 F HA 0.159 4.686 4.527 -0.000 0.000 0.322 63 F C 0.240 176.045 175.800 0.008 0.000 1.199 63 F CA -0.626 57.384 58.000 0.017 0.000 1.272 63 F CB 0.180 39.174 39.000 -0.010 0.000 1.467 63 F HN -0.132 nan 8.300 nan 0.000 0.561 64 Q N 0.791 120.675 119.800 0.141 0.000 2.368 64 Q HA 0.561 4.901 4.340 -0.000 0.000 0.256 64 Q C 0.758 176.802 176.000 0.073 0.000 0.980 64 Q CA 0.436 56.320 55.803 0.135 0.000 0.887 64 Q CB 1.149 29.963 28.738 0.127 0.000 1.221 64 Q HN 0.657 nan 8.270 nan 0.000 0.458 65 G N 3.917 112.743 108.800 0.043 0.000 3.211 65 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.206 65 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.206 65 G C 0.850 175.720 174.900 -0.050 0.000 1.418 65 G CA 0.116 45.222 45.100 0.009 0.000 0.958 65 G HN 0.629 nan 8.290 nan 0.000 0.567 66 R N 1.256 121.740 120.500 -0.027 0.000 2.357 66 R HA 0.337 4.677 4.340 -0.000 0.000 0.202 66 R C 0.918 177.157 176.300 -0.101 0.000 1.047 66 R CA 1.277 57.354 56.100 -0.037 0.000 1.034 66 R CB -0.216 30.092 30.300 0.013 0.000 0.875 66 R HN 1.231 nan 8.270 nan 0.000 0.473 67 V N 0.014 119.794 119.914 -0.223 0.000 2.914 67 V HA 0.568 4.688 4.120 -0.000 0.000 0.314 67 V C -1.310 174.394 176.094 -0.650 0.000 1.084 67 V CA -0.414 61.650 62.300 -0.393 0.000 0.963 67 V CB 2.582 34.154 31.823 -0.419 0.000 1.025 67 V HN 0.230 nan 8.190 nan 0.000 0.432 68 T N 7.098 121.350 114.554 -0.504 0.000 3.011 68 T HA 0.568 4.918 4.350 -0.000 0.000 0.303 68 T C -0.756 173.838 174.700 -0.176 0.000 0.997 68 T CA -0.071 61.831 62.100 -0.330 0.000 1.007 68 T CB 0.958 69.747 68.868 -0.132 0.000 1.017 68 T HN 0.644 nan 8.240 nan 0.000 0.443 69 I N 3.626 124.255 120.570 0.097 0.000 2.355 69 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 69 I C 0.979 177.187 176.117 0.152 0.000 0.999 69 I CA -0.693 60.642 61.300 0.058 0.000 1.163 69 I CB 1.614 39.682 38.000 0.114 0.000 1.316 69 I HN 0.710 nan 8.210 nan 0.000 0.454 70 T N 2.656 117.293 114.554 0.139 0.000 2.819 70 T HA 0.951 5.301 4.350 -0.000 0.000 0.271 70 T C -0.132 174.723 174.700 0.258 0.000 0.986 70 T CA -0.613 61.594 62.100 0.179 0.000 0.989 70 T CB 2.155 71.113 68.868 0.149 0.000 1.396 70 T HN 0.693 nan 8.240 nan 0.000 0.597 71 A N -0.494 122.493 122.820 0.278 0.000 2.534 71 A HA 0.783 5.103 4.320 -0.000 0.000 0.300 71 A C -1.782 175.992 177.584 0.316 0.000 1.223 71 A CA -0.548 51.712 52.037 0.372 0.000 0.666 71 A CB 1.167 20.383 19.000 0.359 0.000 1.316 71 A HN 0.936 nan 8.150 nan 0.000 0.468 72 D N -1.631 118.932 120.400 0.272 0.000 2.229 72 D HA 0.304 4.944 4.640 -0.000 0.000 0.209 72 D C -0.411 175.838 176.300 -0.086 0.000 1.295 72 D CA -0.112 53.956 54.000 0.113 0.000 0.913 72 D CB 0.558 41.454 40.800 0.160 0.000 1.581 72 D HN 0.335 nan 8.370 nan 0.000 0.502 73 E N 1.336 121.552 120.200 0.026 0.000 2.418 73 E HA 0.106 4.456 4.350 -0.000 0.000 0.197 73 E C 1.833 178.385 176.600 -0.080 0.000 1.026 73 E CA 0.936 57.324 56.400 -0.020 0.000 0.862 73 E CB 0.146 29.929 29.700 0.139 0.000 0.799 73 E HN 0.460 nan 8.360 nan 0.000 0.518 74 A N 0.231 123.015 122.820 -0.060 0.000 2.123 74 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 74 A C 1.962 179.498 177.584 -0.082 0.000 1.152 74 A CA 1.484 53.493 52.037 -0.047 0.000 0.728 74 A CB -0.207 18.782 19.000 -0.019 0.000 0.814 74 A HN 0.323 nan 8.150 nan 0.000 0.464 75 T N -4.317 110.149 114.554 -0.146 0.000 2.986 75 T HA 0.186 4.536 4.350 -0.000 0.000 0.264 75 T C 0.644 175.127 174.700 -0.362 0.000 0.964 75 T CA 0.950 62.949 62.100 -0.167 0.000 0.895 75 T CB -0.587 68.240 68.868 -0.068 0.000 1.163 75 T HN 1.403 nan 8.240 nan 0.000 0.517 76 S N 0.513 115.779 115.700 -0.723 0.000 3.628 76 S HA -0.145 4.325 4.470 -0.000 0.000 0.373 76 S C -0.054 173.800 174.600 -1.244 0.000 0.968 76 S CA 0.564 57.734 58.200 -1.715 0.000 1.215 76 S CB -2.908 59.871 63.200 -0.700 0.000 0.912 76 S HN 0.728 nan 8.310 nan 0.000 0.495 77 T N 1.683 115.737 114.554 -0.833 0.000 2.876 77 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 77 T C -0.224 174.469 174.700 -0.012 0.000 1.014 77 T CA -0.497 61.418 62.100 -0.309 0.000 0.986 77 T CB 2.037 70.659 68.868 -0.410 0.000 1.021 77 T HN 0.334 nan 8.240 nan 0.000 0.458 78 T N 3.312 117.935 114.554 0.116 0.000 2.788 78 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 78 T C -0.906 173.904 174.700 0.183 0.000 1.009 78 T CA -0.348 61.936 62.100 0.307 0.000 0.949 78 T CB -0.126 69.023 68.868 0.467 0.000 0.946 78 T HN 0.371 nan 8.240 nan 0.000 0.453 79 Y N 3.224 123.633 120.300 0.181 0.000 2.336 79 Y HA 0.439 4.989 4.550 -0.000 0.000 0.335 79 Y C 0.551 176.373 175.900 -0.131 0.000 1.046 79 Y CA -0.783 57.346 58.100 0.048 0.000 1.198 79 Y CB 0.792 39.256 38.460 0.007 0.000 1.182 79 Y HN 0.309 nan 8.280 nan 0.000 0.502 80 M N 3.941 123.384 119.600 -0.261 0.000 2.336 80 M HA 0.372 4.852 4.480 -0.000 0.000 0.342 80 M C -1.159 174.891 176.300 -0.416 0.000 1.128 80 M CA -0.406 54.485 55.300 -0.681 0.000 1.016 80 M CB 1.655 33.251 32.600 -1.673 0.000 1.665 80 M HN 0.865 nan 8.290 nan 0.000 0.445 81 E N 3.904 123.882 120.200 -0.369 0.000 2.343 81 E HA 0.832 5.182 4.350 -0.000 0.000 0.270 81 E C -1.887 174.542 176.600 -0.285 0.000 0.895 81 E CA -0.629 55.613 56.400 -0.264 0.000 0.767 81 E CB 2.199 31.799 29.700 -0.166 0.000 1.248 81 E HN 0.738 nan 8.360 nan 0.000 0.440 82 L N 1.752 122.978 121.223 0.005 0.000 2.671 82 L HA 0.656 4.996 4.340 -0.000 0.000 0.259 82 L C -0.667 176.221 176.870 0.030 0.000 1.021 82 L CA -1.023 53.832 54.840 0.025 0.000 0.871 82 L CB 2.266 44.339 42.059 0.022 0.000 1.472 82 L HN 0.612 nan 8.230 nan 0.000 0.410 83 R N -0.816 119.713 120.500 0.049 0.000 2.831 83 R HA 0.431 4.771 4.340 -0.000 0.000 0.266 83 R C 0.290 176.622 176.300 0.053 0.000 1.051 83 R CA -0.695 55.429 56.100 0.040 0.000 0.943 83 R CB 1.662 31.985 30.300 0.037 0.000 1.228 83 R HN 0.577 nan 8.270 nan 0.000 0.467 84 S N 0.725 116.449 115.700 0.040 0.000 2.354 84 S HA -0.206 4.264 4.470 -0.000 0.000 0.219 84 S C 1.271 175.913 174.600 0.070 0.000 1.035 84 S CA 2.161 60.389 58.200 0.046 0.000 1.037 84 S CB -0.147 63.068 63.200 0.025 0.000 0.956 84 S HN 0.608 nan 8.310 nan 0.000 0.428 85 E N 1.028 121.266 120.200 0.063 0.000 2.108 85 E HA -0.197 4.153 4.350 -0.000 0.000 0.203 85 E C 1.690 178.357 176.600 0.112 0.000 1.022 85 E CA 1.549 57.994 56.400 0.075 0.000 0.823 85 E CB -0.301 29.433 29.700 0.057 0.000 0.744 85 E HN 0.505 nan 8.360 nan 0.000 0.456 86 D N 0.657 121.141 120.400 0.139 0.000 2.401 86 D HA -0.104 4.536 4.640 -0.000 0.000 0.217 86 D C -0.017 176.424 176.300 0.235 0.000 0.978 86 D CA 0.856 54.988 54.000 0.219 0.000 0.951 86 D CB -0.348 40.581 40.800 0.215 0.000 0.879 86 D HN 0.181 nan 8.370 nan 0.000 0.497 87 T N 1.038 115.692 114.554 0.166 0.000 2.867 87 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 87 T C 0.316 175.071 174.700 0.091 0.000 0.989 87 T CA 0.046 62.241 62.100 0.159 0.000 1.159 87 T CB 1.324 70.280 68.868 0.146 0.000 0.928 87 T HN 0.205 nan 8.240 nan 0.000 0.538 88 A N 2.835 125.684 122.820 0.047 0.000 2.452 88 A HA 0.572 4.892 4.320 -0.000 0.000 0.294 88 A C -1.376 176.072 177.584 -0.228 0.000 1.010 88 A CA -0.750 51.203 52.037 -0.141 0.000 0.613 88 A CB 0.706 19.520 19.000 -0.311 0.000 1.363 88 A HN 0.577 nan 8.150 nan 0.000 0.463 89 V N 1.421 121.164 119.914 -0.285 0.000 2.370 89 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 89 V C -1.158 174.626 176.094 -0.516 0.000 1.029 89 V CA -0.087 62.025 62.300 -0.314 0.000 0.870 89 V CB 0.611 32.261 31.823 -0.288 0.000 0.984 89 V HN 0.652 nan 8.190 nan 0.000 0.451 90 Y N 5.344 125.499 120.300 -0.241 0.000 2.310 90 Y HA 0.638 5.188 4.550 -0.000 0.000 0.326 90 Y C -0.050 175.686 175.900 -0.273 0.000 1.151 90 Y CA -0.221 57.830 58.100 -0.082 0.000 1.195 90 Y CB 1.113 39.631 38.460 0.097 0.000 1.210 90 Y HN 0.502 nan 8.280 nan 0.000 0.483 91 F N 0.638 120.757 119.950 0.282 0.000 2.640 91 F HA 0.705 5.232 4.527 0.000 0.000 0.324 91 F C -0.596 175.024 175.800 -0.299 0.000 1.077 91 F CA -1.195 56.851 58.000 0.076 0.000 0.965 91 F CB 1.666 40.794 39.000 0.213 0.000 1.351 91 F HN 0.533 nan 8.300 nan 0.000 0.487 92 c N 0.599 118.992 118.600 -0.345 0.000 2.609 92 c HA 0.996 5.566 4.570 -0.000 0.000 0.313 92 c C -0.554 173.209 174.090 -0.545 0.000 1.175 92 c CA -0.710 55.054 56.329 -0.943 0.000 1.434 92 c CB 0.404 42.057 42.510 -1.429 0.000 2.005 92 c HN 1.122 nan 8.230 nan 0.000 0.471 93 A N 2.829 125.258 122.820 -0.652 0.000 2.486 93 A HA 0.997 5.317 4.320 -0.000 0.000 0.289 93 A C -1.015 176.249 177.584 -0.533 0.000 1.176 93 A CA -0.570 51.009 52.037 -0.763 0.000 0.757 93 A CB 1.796 19.939 19.000 -1.428 0.000 1.337 93 A HN 1.099 nan 8.150 nan 0.000 0.423 94 K N -0.330 119.778 120.400 -0.487 0.000 2.466 94 K HA 0.620 4.940 4.320 -0.000 0.000 0.260 94 K C -0.556 175.877 176.600 -0.279 0.000 1.011 94 K CA -0.215 55.875 56.287 -0.329 0.000 0.871 94 K CB 2.102 34.398 32.500 -0.340 0.000 1.404 94 K HN 1.036 nan 8.250 nan 0.000 0.450 95 G N 0.083 108.778 108.800 -0.175 0.000 2.372 95 G HA2 0.535 4.495 3.960 -0.000 0.000 0.323 95 G HA3 0.535 4.495 3.960 -0.000 0.000 0.323 95 G C 0.064 174.916 174.900 -0.079 0.000 1.152 95 G CA 0.033 45.068 45.100 -0.109 0.000 0.906 95 G HN 0.869 nan 8.290 nan 0.000 0.460 101 D N 1.432 121.788 120.400 -0.072 0.000 2.084 101 D HA 0.033 4.673 4.640 -0.000 0.000 0.199 101 D C 0.259 176.599 176.300 0.067 0.000 0.981 101 D CA 1.342 55.347 54.000 0.009 0.000 0.841 101 D CB 0.565 41.341 40.800 -0.040 0.000 0.997 101 D HN 0.321 nan 8.370 nan 0.000 0.454 102 V N -0.423 119.448 119.914 -0.071 0.000 2.617 102 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 102 V C -1.294 174.736 176.094 -0.107 0.000 1.048 102 V CA -0.595 61.703 62.300 -0.005 0.000 0.964 102 V CB 1.171 32.939 31.823 -0.093 0.000 1.004 102 V HN 0.229 nan 8.190 nan 0.000 0.466 103 W N 2.633 123.872 121.300 -0.102 0.000 2.992 103 W HA 0.802 5.462 4.660 -0.000 0.000 0.342 103 W C 0.453 176.944 176.519 -0.046 0.000 1.176 103 W CA -0.139 57.148 57.345 -0.096 0.000 1.118 103 W CB 1.565 30.950 29.460 -0.125 0.000 1.457 103 W HN 0.885 nan 8.180 nan 0.000 0.573 104 G N 0.254 109.217 108.800 0.271 0.000 2.537 104 G HA2 0.326 4.286 3.960 -0.000 0.000 0.297 104 G HA3 0.326 4.286 3.960 -0.000 0.000 0.297 104 G C 0.249 175.306 174.900 0.263 0.000 1.310 104 G CA -0.486 44.720 45.100 0.175 0.000 1.027 104 G HN 0.496 nan 8.290 nan 0.000 0.505 105 Q N -0.114 119.772 119.800 0.143 0.000 2.415 105 Q HA 0.242 4.582 4.340 -0.000 0.000 0.206 105 Q C 0.823 176.868 176.000 0.074 0.000 0.946 105 Q CA 0.634 56.508 55.803 0.119 0.000 0.951 105 Q CB -0.523 28.244 28.738 0.048 0.000 1.026 105 Q HN 1.513 nan 8.270 nan 0.000 0.510 106 G N 0.765 109.580 108.800 0.024 0.000 2.880 106 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 106 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 106 G C -0.766 173.977 174.900 -0.261 0.000 1.505 106 G CA 0.036 44.819 45.100 -0.528 0.000 1.057 106 G HN 0.307 nan 8.290 nan 0.000 0.599 107 T N 1.867 116.278 114.554 -0.239 0.000 2.879 107 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 107 T C 0.275 174.974 174.700 -0.001 0.000 0.993 107 T CA -0.192 61.881 62.100 -0.046 0.000 0.975 107 T CB 1.711 70.616 68.868 0.062 0.000 0.981 107 T HN 0.759 nan 8.240 nan 0.000 0.439 108 T N 3.040 117.590 114.554 -0.007 0.000 2.737 108 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 108 T C -0.002 174.749 174.700 0.086 0.000 0.922 108 T CA -0.129 61.980 62.100 0.017 0.000 1.079 108 T CB 0.243 69.097 68.868 -0.024 0.000 0.892 108 T HN 0.318 nan 8.240 nan 0.000 0.514 109 V N 5.689 125.710 119.914 0.177 0.000 2.293 109 V HA 0.256 4.376 4.120 -0.000 0.000 0.275 109 V C 0.359 176.562 176.094 0.180 0.000 1.021 109 V CA -0.623 61.801 62.300 0.206 0.000 0.815 109 V CB 1.297 33.352 31.823 0.386 0.000 1.025 109 V HN 0.935 nan 8.190 nan 0.000 0.448 110 T N 4.927 119.565 114.554 0.140 0.000 2.728 110 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 110 T C 0.054 174.871 174.700 0.195 0.000 0.940 110 T CA -0.253 61.955 62.100 0.180 0.000 1.013 110 T CB 1.143 70.118 68.868 0.178 0.000 0.912 110 T HN 0.286 nan 8.240 nan 0.000 0.484 111 V N 3.129 123.155 119.914 0.186 0.000 2.217 111 V HA 0.693 4.813 4.120 -0.000 0.000 0.264 111 V C 0.309 176.471 176.094 0.112 0.000 1.107 111 V CA -0.618 61.763 62.300 0.135 0.000 0.913 111 V CB -0.314 31.575 31.823 0.111 0.000 1.153 111 V HN 1.078 nan 8.190 nan 0.000 0.469 112 A N 2.673 125.555 122.820 0.105 0.000 2.527 112 A HA 0.783 5.103 4.320 -0.000 0.000 0.293 112 A C 0.643 178.156 177.584 -0.120 0.000 1.117 112 A CA 0.094 52.108 52.037 -0.039 0.000 0.723 112 A CB 1.907 20.827 19.000 -0.133 0.000 1.313 112 A HN 0.691 nan 8.150 nan 0.000 0.411 113 S N 0.014 115.598 115.700 -0.194 0.000 2.535 113 S HA 0.458 4.928 4.470 -0.000 0.000 0.214 113 S C 1.020 175.472 174.600 -0.246 0.000 0.980 113 S CA 0.572 58.673 58.200 -0.164 0.000 0.907 113 S CB -0.347 62.782 63.200 -0.118 0.000 0.790 113 S HN 1.651 nan 8.310 nan 0.000 0.510 114 A N 1.779 124.318 122.820 -0.468 0.000 2.409 114 A HA 0.637 4.957 4.320 -0.000 0.000 0.246 114 A C 0.725 178.097 177.584 -0.354 0.000 1.099 114 A CA -0.201 51.520 52.037 -0.527 0.000 0.789 114 A CB 0.092 18.515 19.000 -0.962 0.000 1.053 114 A HN 0.389 nan 8.150 nan 0.000 0.503 115 S N -1.588 114.009 115.700 -0.172 0.000 2.618 115 S HA 0.514 4.984 4.470 -0.000 0.000 0.284 115 S C 0.056 174.759 174.600 0.172 0.000 1.102 115 S CA -0.301 57.906 58.200 0.012 0.000 0.984 115 S CB 0.835 64.041 63.200 0.011 0.000 1.280 115 S HN 0.692 nan 8.310 nan 0.000 0.525 116 T N 2.237 116.897 114.554 0.177 0.000 3.400 116 T HA 0.305 4.655 4.350 -0.000 0.000 0.364 116 T C -0.333 174.470 174.700 0.170 0.000 1.636 116 T CA -0.188 62.056 62.100 0.241 0.000 1.211 116 T CB -0.318 68.675 68.868 0.207 0.000 1.180 116 T HN 0.276 nan 8.240 nan 0.000 0.730 117 K N 1.997 122.494 120.400 0.161 0.000 2.234 117 K HA 0.562 4.882 4.320 -0.000 0.000 0.282 117 K C 0.956 177.536 176.600 -0.033 0.000 1.039 117 K CA -0.506 55.824 56.287 0.071 0.000 0.928 117 K CB 0.631 33.176 32.500 0.075 0.000 1.039 117 K HN 0.522 nan 8.250 nan 0.000 0.470 118 G N 3.531 112.277 108.800 -0.090 0.000 2.588 118 G HA2 0.315 4.275 3.960 -0.000 0.000 0.278 118 G HA3 0.315 4.275 3.960 -0.000 0.000 0.278 118 G C -2.462 172.336 174.900 -0.170 0.000 1.307 118 G CA -1.060 43.892 45.100 -0.245 0.000 1.016 118 G HN 0.581 nan 8.290 nan 0.000 0.503 119 P HA 0.351 nan 4.420 nan 0.000 0.296 119 P C -1.018 176.161 177.300 -0.201 0.000 1.310 119 P CA -0.547 62.442 63.100 -0.185 0.000 0.900 119 P CB 2.188 33.658 31.700 -0.383 0.000 1.111 120 S N 1.178 116.745 115.700 -0.222 0.000 2.410 120 S HA 0.333 4.803 4.470 -0.000 0.000 0.304 120 S C 0.226 174.392 174.600 -0.723 0.000 1.095 120 S CA -0.479 57.479 58.200 -0.404 0.000 1.089 120 S CB 0.099 63.107 63.200 -0.320 0.000 0.968 120 S HN 0.172 nan 8.310 nan 0.000 0.480 121 V N 4.800 124.330 119.914 -0.640 0.000 2.539 121 V HA 0.591 4.711 4.120 -0.000 0.000 0.292 121 V C -0.682 175.030 176.094 -0.637 0.000 1.045 121 V CA -0.565 61.404 62.300 -0.552 0.000 0.945 121 V CB 0.660 32.322 31.823 -0.268 0.000 0.993 121 V HN 0.655 nan 8.190 nan 0.000 0.464 122 F N 4.152 124.120 119.950 0.031 0.000 2.563 122 F HA 0.645 5.172 4.527 -0.000 0.000 0.316 122 F C -2.470 173.369 175.800 0.065 0.000 1.076 122 F CA -2.861 55.165 58.000 0.044 0.000 0.921 122 F CB 2.292 41.318 39.000 0.042 0.000 1.209 122 F HN 0.269 nan 8.300 nan 0.000 0.462 123 P HA 0.266 nan 4.420 nan 0.000 0.292 123 P C -0.810 176.589 177.300 0.165 0.000 1.287 123 P CA -0.252 62.968 63.100 0.200 0.000 0.800 123 P CB 1.512 33.311 31.700 0.165 0.000 0.945 124 L N 2.840 124.154 121.223 0.153 0.000 2.358 124 L HA 0.275 4.615 4.340 -0.000 0.000 0.274 124 L C 1.064 177.973 176.870 0.066 0.000 1.136 124 L CA -0.541 54.361 54.840 0.105 0.000 0.970 124 L CB 0.037 42.161 42.059 0.108 0.000 1.314 124 L HN 0.426 nan 8.230 nan 0.000 0.427 125 A N 5.444 128.298 122.820 0.057 0.000 2.546 125 A HA 0.334 4.654 4.320 -0.000 0.000 0.243 125 A C -2.029 175.562 177.584 0.011 0.000 1.063 125 A CA -0.594 51.465 52.037 0.037 0.000 0.757 125 A CB -0.419 18.604 19.000 0.038 0.000 0.991 125 A HN 0.397 nan 8.150 nan 0.000 0.503 126 P HA 0.446 nan 4.420 nan 0.000 0.275 126 P C 0.247 177.542 177.300 -0.008 0.000 1.266 126 P CA 0.285 63.370 63.100 -0.026 0.000 0.793 126 P CB 0.930 32.601 31.700 -0.048 0.000 1.074 127 S N -2.240 113.453 115.700 -0.011 0.000 2.872 127 S HA 0.142 4.612 4.470 -0.000 0.000 0.289 127 S C 0.750 175.346 174.600 -0.006 0.000 1.245 127 S CA 0.122 58.319 58.200 -0.004 0.000 1.270 127 S CB -0.566 62.633 63.200 -0.001 0.000 1.344 127 S HN 0.344 nan 8.310 nan 0.000 0.438 128 S N 0.622 116.320 115.700 -0.003 0.000 2.458 128 S HA 0.196 4.666 4.470 -0.000 0.000 0.223 128 S C 1.215 175.811 174.600 -0.005 0.000 1.019 128 S CA -0.007 58.191 58.200 -0.004 0.000 0.937 128 S CB -0.405 62.794 63.200 -0.001 0.000 0.788 128 S HN 0.556 nan 8.310 nan 0.000 0.511 129 K N 2.195 122.592 120.400 -0.005 0.000 2.432 129 K HA 0.147 4.467 4.320 -0.000 0.000 0.196 129 K C 1.385 177.980 176.600 -0.008 0.000 1.038 129 K CA 0.942 57.225 56.287 -0.006 0.000 0.986 129 K CB -0.080 32.417 32.500 -0.005 0.000 0.782 129 K HN 0.628 nan 8.250 nan 0.000 0.485 130 S N -0.315 115.378 115.700 -0.011 0.000 2.650 130 S HA 0.053 4.523 4.470 -0.000 0.000 0.240 130 S C 0.455 175.043 174.600 -0.021 0.000 1.007 130 S CA -0.723 57.467 58.200 -0.016 0.000 0.984 130 S CB -0.043 63.144 63.200 -0.021 0.000 0.910 130 S HN 0.118 nan 8.310 nan 0.000 0.509 131 T N 0.054 114.598 114.554 -0.016 0.000 2.875 131 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 131 T C -0.123 174.570 174.700 -0.012 0.000 0.995 131 T CA -0.651 61.439 62.100 -0.016 0.000 1.060 131 T CB 1.637 70.498 68.868 -0.011 0.000 0.967 131 T HN 0.043 nan 8.240 nan 0.000 0.476 132 S N 1.476 117.168 115.700 -0.012 0.000 2.300 132 S HA 0.573 5.043 4.470 -0.000 0.000 0.172 132 S C 0.911 175.506 174.600 -0.007 0.000 1.484 132 S CA 0.234 58.429 58.200 -0.009 0.000 1.265 132 S CB -0.984 62.211 63.200 -0.009 0.000 1.313 132 S HN 1.525 nan 8.310 nan 0.000 0.387 133 G N 2.122 110.918 108.800 -0.006 0.000 3.226 133 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.270 133 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.270 133 G C 0.863 175.761 174.900 -0.004 0.000 1.592 133 G CA 0.079 45.176 45.100 -0.004 0.000 1.055 133 G HN 1.174 nan 8.290 nan 0.000 0.582 134 G N 0.318 109.116 108.800 -0.004 0.000 3.126 134 G HA2 0.460 4.420 3.960 -0.000 0.000 0.224 134 G HA3 0.460 4.420 3.960 -0.000 0.000 0.224 134 G C 0.569 175.464 174.900 -0.008 0.000 1.142 134 G CA 1.555 46.653 45.100 -0.003 0.000 0.759 134 G HN 0.888 nan 8.290 nan 0.000 0.550 135 T N 1.090 115.637 114.554 -0.012 0.000 2.909 135 T HA 0.653 5.003 4.350 -0.000 0.000 0.286 135 T C -0.179 174.504 174.700 -0.029 0.000 1.002 135 T CA 0.205 62.292 62.100 -0.021 0.000 1.074 135 T CB 1.699 70.556 68.868 -0.019 0.000 0.984 135 T HN 0.369 nan 8.240 nan 0.000 0.495 136 A N 1.371 124.162 122.820 -0.049 0.000 2.549 136 A HA 0.865 5.185 4.320 -0.000 0.000 0.297 136 A C -1.200 176.325 177.584 -0.098 0.000 1.061 136 A CA -0.813 51.188 52.037 -0.061 0.000 0.690 136 A CB 1.472 20.438 19.000 -0.058 0.000 1.287 136 A HN 1.068 nan 8.150 nan 0.000 0.402 137 A N 0.790 123.553 122.820 -0.094 0.000 2.414 137 A HA 0.889 5.209 4.320 -0.000 0.000 0.306 137 A C -0.733 176.777 177.584 -0.123 0.000 1.054 137 A CA -0.280 51.685 52.037 -0.119 0.000 0.724 137 A CB 0.945 19.904 19.000 -0.068 0.000 1.267 137 A HN 2.274 nan 8.150 nan 0.000 0.418 138 L N -0.491 120.621 121.223 -0.185 0.000 2.503 138 L HA 1.109 5.449 4.340 -0.000 0.000 0.248 138 L C 0.068 176.856 176.870 -0.136 0.000 1.126 138 L CA 0.044 54.795 54.840 -0.147 0.000 0.929 138 L CB 1.262 43.195 42.059 -0.211 0.000 1.544 138 L HN 1.615 nan 8.230 nan 0.000 0.404 139 G N -1.722 107.078 108.800 -0.001 0.000 2.348 139 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 139 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 139 G C -1.938 173.188 174.900 0.377 0.000 1.258 139 G CA -0.055 45.162 45.100 0.194 0.000 0.868 139 G HN 0.833 nan 8.290 nan 0.000 0.488 140 c N -0.944 117.908 118.600 0.420 0.000 2.719 140 c HA 0.887 5.457 4.570 -0.000 0.000 0.327 140 c C -1.012 173.196 174.090 0.196 0.000 1.238 140 c CA -0.468 56.020 56.329 0.265 0.000 1.727 140 c CB 1.324 43.914 42.510 0.134 0.000 2.256 140 c HN 0.884 nan 8.230 nan 0.000 0.489 141 L N 2.819 124.130 121.223 0.147 0.000 2.406 141 L HA 0.693 5.033 4.340 -0.000 0.000 0.270 141 L C -1.085 175.800 176.870 0.025 0.000 0.982 141 L CA 0.014 54.945 54.840 0.151 0.000 0.843 141 L CB 1.364 43.583 42.059 0.267 0.000 1.225 141 L HN 0.434 nan 8.230 nan 0.000 0.412 142 V N 5.678 125.595 119.914 0.005 0.000 2.328 142 V HA 0.500 4.620 4.120 -0.000 0.000 0.278 142 V C 0.317 176.439 176.094 0.046 0.000 1.021 142 V CA -0.576 61.658 62.300 -0.109 0.000 0.838 142 V CB 1.097 32.778 31.823 -0.236 0.000 0.999 142 V HN 0.733 nan 8.190 nan 0.000 0.447 143 K N 2.085 122.508 120.400 0.037 0.000 2.211 143 K HA 0.341 4.661 4.320 -0.000 0.000 0.237 143 K C -0.414 176.343 176.600 0.261 0.000 1.002 143 K CA -0.817 55.582 56.287 0.187 0.000 0.885 143 K CB 0.934 33.552 32.500 0.196 0.000 1.136 143 K HN 0.749 nan 8.250 nan 0.000 0.448 144 D N 2.037 122.579 120.400 0.237 0.000 5.175 144 D HA -0.251 4.389 4.640 -0.000 0.000 0.188 144 D C -0.998 175.452 176.300 0.250 0.000 1.098 144 D CA 1.480 55.583 54.000 0.172 0.000 0.982 144 D CB -0.872 39.987 40.800 0.099 0.000 1.103 144 D HN 0.434 nan 8.370 nan 0.000 0.615 145 Y N -0.374 119.979 120.300 0.089 0.000 2.521 145 Y HA 0.688 5.238 4.550 -0.000 0.000 0.332 145 Y C -1.867 174.215 175.900 0.303 0.000 1.121 145 Y CA -1.558 56.580 58.100 0.063 0.000 1.037 145 Y CB 1.321 39.724 38.460 -0.095 0.000 1.330 145 Y HN 0.083 nan 8.280 nan 0.000 0.452 146 F N 4.498 124.512 119.950 0.106 0.000 2.619 146 F HA 0.779 5.306 4.527 0.000 0.000 0.308 146 F C -2.882 173.121 175.800 0.338 0.000 1.097 146 F CA -2.066 56.047 58.000 0.188 0.000 0.953 146 F CB 3.037 42.075 39.000 0.064 0.000 1.287 146 F HN 0.410 nan 8.300 nan 0.000 0.446 147 P HA 0.246 nan 4.420 nan 0.000 0.285 147 P C -1.125 176.008 177.300 -0.279 0.000 1.285 147 P CA -0.424 62.231 63.100 -0.742 0.000 0.854 147 P CB 1.474 32.831 31.700 -0.571 0.000 1.180 148 E N 0.888 120.819 120.200 -0.449 0.000 2.436 148 E HA 0.115 4.465 4.350 -0.000 0.000 0.262 148 E C -1.754 174.719 176.600 -0.212 0.000 1.063 148 E CA -0.592 55.622 56.400 -0.310 0.000 0.944 148 E CB -0.083 29.285 29.700 -0.554 0.000 0.950 148 E HN 0.463 nan 8.360 nan 0.000 0.444 149 P HA 0.342 nan 4.420 nan 0.000 0.295 149 P C -1.428 175.878 177.300 0.010 0.000 1.311 149 P CA -0.598 62.488 63.100 -0.024 0.000 1.050 149 P CB 1.931 33.587 31.700 -0.073 0.000 1.488 150 V N -0.207 119.760 119.914 0.090 0.000 3.046 150 V HA 0.851 4.971 4.120 -0.000 0.000 0.316 150 V C -0.844 175.218 176.094 -0.053 0.000 1.104 150 V CA -0.391 61.908 62.300 -0.002 0.000 1.006 150 V CB 1.993 33.736 31.823 -0.132 0.000 1.058 150 V HN 0.973 nan 8.190 nan 0.000 0.440 151 T N 1.757 116.261 114.554 -0.083 0.000 2.893 151 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 151 T C -1.067 173.555 174.700 -0.130 0.000 1.027 151 T CA -0.629 61.419 62.100 -0.088 0.000 0.988 151 T CB 1.453 70.276 68.868 -0.074 0.000 1.043 151 T HN 0.702 nan 8.240 nan 0.000 0.461 152 V N 2.908 122.734 119.914 -0.147 0.000 2.581 152 V HA 0.835 4.955 4.120 -0.000 0.000 0.303 152 V C 0.226 176.152 176.094 -0.279 0.000 1.041 152 V CA -0.647 61.505 62.300 -0.248 0.000 0.907 152 V CB 1.706 33.367 31.823 -0.270 0.000 0.994 152 V HN 1.279 nan 8.190 nan 0.000 0.442 153 S N 2.350 117.814 115.700 -0.394 0.000 2.599 153 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 153 S C -1.676 172.606 174.600 -0.530 0.000 1.105 153 S CA -0.842 57.168 58.200 -0.317 0.000 0.899 153 S CB 1.601 64.710 63.200 -0.152 0.000 1.100 153 S HN 0.557 nan 8.310 nan 0.000 0.482 154 W N 1.471 122.780 121.300 0.015 0.000 2.361 154 W HA 0.537 5.197 4.660 -0.000 0.000 0.314 154 W C -0.137 176.408 176.519 0.044 0.000 1.041 154 W CA -0.287 57.083 57.345 0.041 0.000 1.241 154 W CB 0.862 30.355 29.460 0.055 0.000 1.279 154 W HN 0.799 nan 8.180 nan 0.000 0.436 155 N N 2.828 121.684 118.700 0.260 0.000 2.641 155 N HA -0.221 4.519 4.740 -0.000 0.000 0.267 155 N C 0.224 175.784 175.510 0.083 0.000 1.087 155 N CA 1.517 54.663 53.050 0.159 0.000 0.731 155 N CB -1.333 37.257 38.487 0.172 0.000 0.886 155 N HN 0.619 nan 8.380 nan 0.000 0.547 156 S N -1.730 113.990 115.700 0.033 0.000 3.364 156 S HA -0.228 4.242 4.470 -0.000 0.000 0.361 156 S C 1.492 176.100 174.600 0.014 0.000 1.107 156 S CA 2.269 60.473 58.200 0.006 0.000 1.029 156 S CB -1.316 61.888 63.200 0.006 0.000 0.912 156 S HN 1.465 nan 8.310 nan 0.000 0.513 157 G N -0.796 108.025 108.800 0.035 0.000 2.259 157 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 157 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 157 G C 0.942 175.882 174.900 0.067 0.000 1.001 157 G CA 0.900 46.025 45.100 0.041 0.000 0.627 157 G HN 1.469 nan 8.290 nan 0.000 0.501 158 A N 0.377 123.240 122.820 0.072 0.000 1.849 158 A HA 0.294 4.614 4.320 -0.000 0.000 0.216 158 A C 1.482 179.121 177.584 0.092 0.000 1.225 158 A CA 1.838 53.916 52.037 0.068 0.000 0.653 158 A CB -0.629 18.406 19.000 0.059 0.000 0.844 158 A HN 1.494 nan 8.150 nan 0.000 0.453 159 L N 0.870 122.178 121.223 0.142 0.000 2.534 159 L HA 0.267 4.607 4.340 -0.000 0.000 0.271 159 L C 1.191 178.160 176.870 0.165 0.000 1.178 159 L CA 1.786 56.716 54.840 0.149 0.000 0.907 159 L CB 0.618 42.799 42.059 0.203 0.000 1.164 159 L HN 0.555 nan 8.230 nan 0.000 0.482 160 T N -0.683 113.925 114.554 0.091 0.000 3.131 160 T HA 0.167 4.517 4.350 -0.000 0.000 0.283 160 T C 0.570 175.279 174.700 0.016 0.000 0.906 160 T CA 0.323 62.469 62.100 0.076 0.000 0.882 160 T CB -0.177 68.720 68.868 0.048 0.000 1.208 160 T HN 0.535 nan 8.240 nan 0.000 0.561 161 S N 0.603 116.302 115.700 -0.001 0.000 2.545 161 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 161 S C 1.546 176.107 174.600 -0.065 0.000 1.299 161 S CA 0.716 58.897 58.200 -0.033 0.000 1.048 161 S CB -0.032 63.157 63.200 -0.018 0.000 0.938 161 S HN 1.538 nan 8.310 nan 0.000 0.496 162 G N 2.799 111.546 108.800 -0.089 0.000 2.168 162 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 162 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 162 G C 0.130 174.964 174.900 -0.110 0.000 0.997 162 G CA 0.381 45.425 45.100 -0.093 0.000 0.708 162 G HN 0.972 nan 8.290 nan 0.000 0.520 163 V N -0.838 118.985 119.914 -0.152 0.000 3.170 163 V HA 0.808 4.928 4.120 -0.000 0.000 0.309 163 V C 0.427 176.368 176.094 -0.255 0.000 1.071 163 V CA -0.408 61.835 62.300 -0.096 0.000 1.063 163 V CB 1.604 33.446 31.823 0.031 0.000 1.123 163 V HN 0.463 nan 8.190 nan 0.000 0.464 164 H N -0.861 118.167 119.070 -0.070 0.000 3.094 164 H HA 0.530 5.086 4.556 -0.000 0.000 0.346 164 H C -0.983 174.233 175.328 -0.187 0.000 1.238 164 H CA -0.427 55.497 56.048 -0.206 0.000 1.209 164 H CB 1.976 31.490 29.762 -0.413 0.000 1.911 164 H HN 0.610 nan 8.280 nan 0.000 0.540 165 T N 3.166 117.666 114.554 -0.090 0.000 3.198 165 T HA 0.228 4.578 4.350 -0.000 0.000 0.352 165 T C -0.479 174.214 174.700 -0.012 0.000 1.197 165 T CA -0.693 61.395 62.100 -0.019 0.000 1.427 165 T CB -0.448 68.444 68.868 0.039 0.000 0.983 165 T HN 0.308 nan 8.240 nan 0.000 0.560 166 F N 2.696 122.716 119.950 0.118 0.000 2.594 166 F HA 0.047 4.574 4.527 0.000 0.000 0.384 166 F C -1.491 174.358 175.800 0.082 0.000 1.060 166 F CA -1.008 57.047 58.000 0.091 0.000 1.278 166 F CB -0.225 38.823 39.000 0.081 0.000 0.977 166 F HN 0.262 nan 8.300 nan 0.000 0.576 167 P HA 0.039 nan 4.420 nan 0.000 0.261 167 P C -0.746 176.656 177.300 0.170 0.000 1.183 167 P CA 0.020 63.221 63.100 0.168 0.000 0.761 167 P CB 0.414 32.202 31.700 0.148 0.000 0.785 168 A N 3.697 126.594 122.820 0.129 0.000 2.540 168 A HA 0.248 4.568 4.320 -0.000 0.000 0.239 168 A C 0.012 177.693 177.584 0.162 0.000 1.061 168 A CA 0.240 52.369 52.037 0.154 0.000 0.758 168 A CB -0.119 18.905 19.000 0.040 0.000 0.991 168 A HN 0.392 nan 8.150 nan 0.000 0.502 169 V N 3.818 123.868 119.914 0.226 0.000 2.540 169 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 169 V C -0.259 175.997 176.094 0.270 0.000 1.035 169 V CA -0.732 61.694 62.300 0.210 0.000 0.873 169 V CB 1.438 33.340 31.823 0.133 0.000 0.992 169 V HN 0.822 nan 8.190 nan 0.000 0.428 170 L N 5.263 126.642 121.223 0.261 0.000 2.361 170 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 170 L C 0.410 177.276 176.870 -0.007 0.000 1.113 170 L CA 0.654 55.526 54.840 0.054 0.000 0.849 170 L CB 0.697 42.767 42.059 0.019 0.000 1.155 170 L HN 0.738 nan 8.230 nan 0.000 0.452 171 Q N 2.273 122.037 119.800 -0.060 0.000 2.308 171 Q HA 0.238 4.578 4.340 -0.000 0.000 0.207 171 Q C 1.124 177.091 176.000 -0.056 0.000 1.035 171 Q CA -0.151 55.633 55.803 -0.033 0.000 1.008 171 Q CB 0.646 29.372 28.738 -0.021 0.000 1.168 171 Q HN 0.746 nan 8.270 nan 0.000 0.565 172 S N 0.116 115.795 115.700 -0.036 0.000 2.447 172 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 172 S C 1.740 176.306 174.600 -0.057 0.000 1.006 172 S CA 1.103 59.279 58.200 -0.039 0.000 0.957 172 S CB -0.128 63.058 63.200 -0.024 0.000 0.773 172 S HN 0.676 nan 8.310 nan 0.000 0.507 173 S N 0.821 116.484 115.700 -0.062 0.000 2.555 173 S HA 0.275 4.745 4.470 -0.000 0.000 0.230 173 S C 1.687 176.211 174.600 -0.126 0.000 0.978 173 S CA 0.571 58.726 58.200 -0.075 0.000 0.934 173 S CB -0.500 62.668 63.200 -0.053 0.000 0.766 173 S HN 0.760 nan 8.310 nan 0.000 0.533 174 G N 0.554 109.261 108.800 -0.156 0.000 2.179 174 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 174 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 174 G C -0.085 174.609 174.900 -0.344 0.000 0.977 174 G CA 0.462 45.421 45.100 -0.236 0.000 0.641 174 G HN 0.555 nan 8.290 nan 0.000 0.533 175 L N -0.721 120.339 121.223 -0.271 0.000 2.334 175 L HA 0.755 5.095 4.340 -0.000 0.000 0.270 175 L C 0.567 177.227 176.870 -0.349 0.000 1.018 175 L CA -1.671 53.015 54.840 -0.256 0.000 0.811 175 L CB 0.785 42.782 42.059 -0.104 0.000 1.271 175 L HN 0.001 nan 8.230 nan 0.000 0.443 176 Y N -0.060 120.142 120.300 -0.164 0.000 2.326 176 Y HA 0.532 5.082 4.550 0.000 0.000 0.324 176 Y C 0.520 176.299 175.900 -0.202 0.000 1.291 176 Y CA -0.361 57.549 58.100 -0.317 0.000 1.348 176 Y CB 1.633 39.675 38.460 -0.697 0.000 1.294 176 Y HN 0.466 nan 8.280 nan 0.000 0.525 177 S N 1.541 117.401 115.700 0.267 0.000 2.584 177 S HA 0.629 5.099 4.470 -0.000 0.000 0.280 177 S C -1.973 172.844 174.600 0.362 0.000 1.162 177 S CA -0.690 57.754 58.200 0.406 0.000 0.951 177 S CB 0.218 63.559 63.200 0.235 0.000 1.108 177 S HN 0.601 nan 8.310 nan 0.000 0.464 178 L N 2.238 123.684 121.223 0.371 0.000 2.409 178 L HA 1.065 5.405 4.340 -0.000 0.000 0.255 178 L C -0.890 176.106 176.870 0.210 0.000 1.027 178 L CA -0.462 54.538 54.840 0.267 0.000 0.834 178 L CB 1.890 44.110 42.059 0.268 0.000 1.426 178 L HN 0.565 nan 8.230 nan 0.000 0.411 179 S N -0.088 115.763 115.700 0.251 0.000 2.575 179 S HA 0.740 5.210 4.470 -0.000 0.000 0.278 179 S C -0.740 174.068 174.600 0.347 0.000 1.139 179 S CA -0.433 57.920 58.200 0.255 0.000 0.954 179 S CB 1.272 64.611 63.200 0.232 0.000 1.054 179 S HN 0.999 nan 8.310 nan 0.000 0.483 180 S N 1.910 117.777 115.700 0.278 0.000 2.462 180 S HA 0.741 5.211 4.470 -0.000 0.000 0.294 180 S C -0.357 174.491 174.600 0.413 0.000 1.144 180 S CA -0.410 57.974 58.200 0.306 0.000 1.088 180 S CB 0.561 63.902 63.200 0.235 0.000 1.009 180 S HN 1.732 nan 8.310 nan 0.000 0.484 181 V N 3.451 123.547 119.914 0.304 0.000 2.709 181 V HA 0.909 5.029 4.120 -0.000 0.000 0.308 181 V C -0.658 175.432 176.094 -0.007 0.000 1.062 181 V CA -0.717 61.684 62.300 0.167 0.000 0.901 181 V CB 1.356 33.269 31.823 0.150 0.000 1.003 181 V HN 0.727 nan 8.190 nan 0.000 0.425 182 V N 4.687 124.406 119.914 -0.325 0.000 2.628 182 V HA 0.891 5.011 4.120 -0.000 0.000 0.306 182 V C 0.143 176.027 176.094 -0.350 0.000 1.045 182 V CA 0.586 62.624 62.300 -0.437 0.000 0.905 182 V CB 2.263 33.522 31.823 -0.940 0.000 0.997 182 V HN 1.497 nan 8.190 nan 0.000 0.436 183 T N 4.537 118.963 114.554 -0.213 0.000 2.758 183 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 183 T C -0.433 174.163 174.700 -0.173 0.000 0.981 183 T CA -0.037 61.959 62.100 -0.172 0.000 0.965 183 T CB 1.008 69.831 68.868 -0.075 0.000 0.927 183 T HN 1.649 nan 8.240 nan 0.000 0.448 184 V N 1.266 121.059 119.914 -0.202 0.000 3.046 184 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 184 V C -3.146 172.912 176.094 -0.061 0.000 1.104 184 V CA -3.140 59.086 62.300 -0.122 0.000 1.006 184 V CB 1.762 33.488 31.823 -0.162 0.000 1.058 184 V HN 0.680 nan 8.190 nan 0.000 0.440 185 P HA 0.343 nan 4.420 nan 0.000 0.275 185 P C 0.610 177.920 177.300 0.017 0.000 1.228 185 P CA 0.033 63.136 63.100 0.005 0.000 0.786 185 P CB 1.065 32.776 31.700 0.018 0.000 0.927 186 S N 1.203 116.906 115.700 0.006 0.000 2.368 186 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 186 S C 1.991 176.608 174.600 0.027 0.000 1.030 186 S CA 1.649 59.856 58.200 0.012 0.000 0.999 186 S CB -1.295 61.907 63.200 0.003 0.000 0.844 186 S HN 0.685 nan 8.310 nan 0.000 0.459 187 S N 3.371 119.085 115.700 0.023 0.000 2.390 187 S HA -0.291 4.179 4.470 -0.000 0.000 0.234 187 S C 2.088 176.708 174.600 0.034 0.000 1.063 187 S CA 2.150 60.364 58.200 0.023 0.000 1.108 187 S CB -1.342 61.869 63.200 0.018 0.000 0.975 187 S HN 0.725 nan 8.310 nan 0.000 0.442 188 S N 3.385 119.116 115.700 0.051 0.000 2.348 188 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 188 S C 1.929 176.583 174.600 0.090 0.000 1.033 188 S CA 1.248 59.486 58.200 0.063 0.000 1.010 188 S CB -1.343 61.914 63.200 0.095 0.000 0.891 188 S HN 0.558 nan 8.310 nan 0.000 0.442 189 L N 1.871 123.183 121.223 0.149 0.000 2.244 189 L HA -0.330 4.010 4.340 -0.000 0.000 0.239 189 L C 2.889 179.824 176.870 0.109 0.000 1.131 189 L CA 1.857 56.798 54.840 0.169 0.000 0.854 189 L CB -1.917 40.197 42.059 0.091 0.000 0.951 189 L HN 0.576 nan 8.230 nan 0.000 0.449 190 G N -0.988 107.849 108.800 0.062 0.000 2.514 190 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 190 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 190 G C 1.468 176.384 174.900 0.026 0.000 1.198 190 G CA 1.700 46.824 45.100 0.040 0.000 0.780 190 G HN 0.535 nan 8.290 nan 0.000 0.565 191 T N -2.014 112.547 114.554 0.012 0.000 3.081 191 T HA 0.230 4.580 4.350 -0.000 0.000 0.255 191 T C 1.025 175.699 174.700 -0.042 0.000 1.113 191 T CA 0.504 62.598 62.100 -0.010 0.000 1.082 191 T CB 0.217 69.078 68.868 -0.011 0.000 0.939 191 T HN 0.335 nan 8.240 nan 0.000 0.506 192 Q N 2.073 121.838 119.800 -0.059 0.000 2.257 192 Q HA 0.423 4.763 4.340 -0.000 0.000 0.255 192 Q C -0.711 175.113 176.000 -0.293 0.000 0.920 192 Q CA -0.239 55.443 55.803 -0.201 0.000 0.927 192 Q CB 1.036 29.627 28.738 -0.245 0.000 1.229 192 Q HN 0.190 nan 8.270 nan 0.000 0.433 193 T N 3.364 117.704 114.554 -0.357 0.000 2.874 193 T HA 0.469 4.819 4.350 -0.000 0.000 0.281 193 T C -1.167 173.237 174.700 -0.493 0.000 0.994 193 T CA -0.047 61.904 62.100 -0.249 0.000 1.015 193 T CB 0.365 69.162 68.868 -0.119 0.000 1.028 193 T HN 0.481 nan 8.240 nan 0.000 0.523 194 Y N 0.082 120.429 120.300 0.078 0.000 2.333 194 Y HA 0.490 5.040 4.550 -0.000 0.000 0.319 194 Y C -0.816 175.214 175.900 0.218 0.000 1.200 194 Y CA -0.982 57.198 58.100 0.132 0.000 1.084 194 Y CB 1.094 39.590 38.460 0.061 0.000 1.268 194 Y HN 0.440 nan 8.280 nan 0.000 0.422 195 I N 3.241 124.077 120.570 0.443 0.000 2.512 195 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 195 I C -0.690 175.556 176.117 0.215 0.000 1.069 195 I CA -0.775 60.706 61.300 0.302 0.000 1.056 195 I CB 1.603 39.688 38.000 0.142 0.000 1.229 195 I HN 0.724 nan 8.210 nan 0.000 0.429 196 c N 3.896 122.461 118.600 -0.059 0.000 2.325 196 c HA 0.574 5.144 4.570 -0.000 0.000 0.347 196 c C -0.095 173.745 174.090 -0.417 0.000 1.263 196 c CA -0.727 55.143 56.329 -0.765 0.000 1.806 196 c CB -0.432 41.165 42.510 -1.522 0.000 2.405 196 c HN 0.704 nan 8.230 nan 0.000 0.537 197 N N 3.343 121.814 118.700 -0.382 0.000 2.430 197 N HA 0.458 5.198 4.740 -0.000 0.000 0.265 197 N C -0.496 174.861 175.510 -0.255 0.000 1.100 197 N CA -0.227 52.682 53.050 -0.235 0.000 0.961 197 N CB 1.428 39.814 38.487 -0.168 0.000 1.075 197 N HN 0.673 nan 8.380 nan 0.000 0.478 198 V N 2.418 122.215 119.914 -0.196 0.000 2.398 198 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 198 V C 0.083 176.102 176.094 -0.126 0.000 1.026 198 V CA -0.858 61.330 62.300 -0.186 0.000 0.868 198 V CB 1.019 32.726 31.823 -0.193 0.000 0.982 198 V HN 0.681 nan 8.190 nan 0.000 0.443 199 N N 2.414 121.049 118.700 -0.108 0.000 2.399 199 N HA 0.350 5.090 4.740 -0.000 0.000 0.284 199 N C -1.184 174.321 175.510 -0.008 0.000 1.025 199 N CA -0.504 52.512 53.050 -0.057 0.000 0.885 199 N CB 0.874 39.321 38.487 -0.067 0.000 1.339 199 N HN 0.874 nan 8.380 nan 0.000 0.487 200 H N 4.148 123.167 119.070 -0.084 0.000 2.448 200 H HA 0.186 4.742 4.556 -0.000 0.000 0.237 200 H C 0.189 175.505 175.328 -0.021 0.000 1.391 200 H CA -0.237 55.781 56.048 -0.051 0.000 1.477 200 H CB 0.563 30.296 29.762 -0.050 0.000 1.520 200 H HN 0.645 nan 8.280 nan 0.000 0.502 201 K N 1.662 121.983 120.400 -0.132 0.000 2.089 201 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 201 K C -1.014 175.520 176.600 -0.111 0.000 1.048 201 K CA 1.760 57.988 56.287 -0.099 0.000 0.926 201 K CB -0.500 31.940 32.500 -0.100 0.000 0.714 201 K HN 0.409 nan 8.250 nan 0.000 0.448 202 P HA -0.122 nan 4.420 nan 0.000 0.231 202 P C 0.126 177.472 177.300 0.076 0.000 1.154 202 P CA 1.268 64.280 63.100 -0.146 0.000 0.762 202 P CB 0.114 31.647 31.700 -0.277 0.000 0.790 203 S N -3.866 111.948 115.700 0.189 0.000 3.088 203 S HA 0.158 4.628 4.470 -0.000 0.000 0.249 203 S C 0.612 175.297 174.600 0.141 0.000 0.877 203 S CA -0.468 57.868 58.200 0.227 0.000 1.184 203 S CB -0.953 62.441 63.200 0.323 0.000 1.170 203 S HN -0.110 nan 8.310 nan 0.000 0.603 204 N N 2.075 120.829 118.700 0.090 0.000 2.717 204 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 204 N C 0.036 175.574 175.510 0.047 0.000 1.099 204 N CA 1.903 54.983 53.050 0.050 0.000 0.843 204 N CB -1.836 36.672 38.487 0.033 0.000 1.155 204 N HN 0.975 nan 8.380 nan 0.000 0.580 205 T N -0.778 113.825 114.554 0.081 0.000 2.933 205 T HA 0.255 4.605 4.350 -0.000 0.000 0.263 205 T C 0.282 174.987 174.700 0.008 0.000 0.925 205 T CA 0.049 62.168 62.100 0.032 0.000 1.156 205 T CB 0.421 69.290 68.868 0.002 0.000 0.916 205 T HN 0.041 nan 8.240 nan 0.000 0.601 206 K N 2.790 123.183 120.400 -0.013 0.000 2.235 206 K HA 0.656 4.976 4.320 -0.000 0.000 0.266 206 K C -1.031 175.541 176.600 -0.046 0.000 0.980 206 K CA -0.896 55.373 56.287 -0.031 0.000 0.849 206 K CB 2.010 34.495 32.500 -0.025 0.000 1.098 206 K HN 0.457 nan 8.250 nan 0.000 0.445 207 V N 1.659 121.532 119.914 -0.068 0.000 3.000 207 V HA 0.249 4.369 4.120 -0.000 0.000 0.300 207 V C -1.497 174.543 176.094 -0.089 0.000 1.251 207 V CA -1.139 61.117 62.300 -0.073 0.000 0.972 207 V CB 2.477 34.249 31.823 -0.085 0.000 1.065 207 V HN 0.707 nan 8.190 nan 0.000 0.431 208 D N 1.886 122.246 120.400 -0.066 0.000 2.649 208 D HA 0.715 5.355 4.640 -0.000 0.000 0.249 208 D C -0.811 175.470 176.300 -0.032 0.000 1.112 208 D CA -0.493 53.469 54.000 -0.063 0.000 0.850 208 D CB 2.231 43.008 40.800 -0.039 0.000 1.399 208 D HN 0.504 nan 8.370 nan 0.000 0.503 209 K N 1.363 121.749 120.400 -0.022 0.000 2.463 209 K HA 0.318 4.638 4.320 -0.000 0.000 0.255 209 K C -1.065 175.587 176.600 0.087 0.000 0.942 209 K CA -0.895 55.407 56.287 0.024 0.000 0.814 209 K CB 1.135 33.642 32.500 0.011 0.000 1.122 209 K HN 0.203 nan 8.250 nan 0.000 0.425 210 K N 3.581 124.040 120.400 0.098 0.000 2.349 210 K HA 0.226 4.546 4.320 -0.000 0.000 0.289 210 K C -1.007 175.685 176.600 0.153 0.000 1.064 210 K CA -0.485 55.884 56.287 0.136 0.000 0.947 210 K CB 0.613 33.173 32.500 0.100 0.000 1.007 210 K HN 0.315 nan 8.250 nan 0.000 0.478 211 V N 5.318 125.355 119.914 0.206 0.000 2.364 211 V HA 0.230 4.350 4.120 -0.000 0.000 0.272 211 V C -0.538 175.645 176.094 0.149 0.000 1.036 211 V CA -0.478 61.928 62.300 0.178 0.000 0.880 211 V CB 0.898 32.843 31.823 0.204 0.000 0.991 211 V HN 0.882 nan 8.190 nan 0.000 0.460 212 E N 5.342 125.608 120.200 0.110 0.000 2.359 212 E HA 0.593 4.943 4.350 -0.000 0.000 0.266 212 E C -2.650 173.988 176.600 0.063 0.000 0.920 212 E CA -1.913 54.542 56.400 0.092 0.000 0.788 212 E CB 1.198 30.947 29.700 0.081 0.000 1.279 212 E HN 0.404 nan 8.360 nan 0.000 0.438 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.120 63.100 0.034 0.000 0.800 213 P CB 0.000 31.719 31.700 0.032 0.000 0.726