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 1i9r_1_Y DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVSPGERAT IScRASQRVS SSTYSYMHWY QQKPGQPPKL DATA SEQUENCE LIKYASNLES GVPARFSGSG SGTDFTLTIS SVEPEDFATY YcQHSWEIPP DATA SEQUENCE TFGGGTKLEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.036 0.000 2.045 1 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 I N 0.716 121.313 120.570 0.045 0.000 2.581 2 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 2 I C 0.074 176.122 176.117 -0.115 0.000 1.047 2 I CA -0.663 60.616 61.300 -0.034 0.000 1.374 2 I CB 0.940 38.908 38.000 -0.052 0.000 1.423 2 I HN 0.021 nan 8.210 nan 0.000 0.549 3 V N 6.916 126.772 119.914 -0.096 0.000 2.409 3 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 3 V C 0.024 176.064 176.094 -0.090 0.000 1.020 3 V CA -0.586 61.664 62.300 -0.083 0.000 0.848 3 V CB 1.625 33.426 31.823 -0.037 0.000 0.990 3 V HN 0.450 nan 8.190 nan 0.000 0.430 4 L N 3.987 125.152 121.223 -0.098 0.000 2.289 4 L HA 0.609 4.949 4.340 -0.000 0.000 0.285 4 L C 0.185 177.050 176.870 -0.008 0.000 1.049 4 L CA -0.123 54.675 54.840 -0.070 0.000 0.804 4 L CB 1.689 43.681 42.059 -0.112 0.000 1.195 4 L HN 0.544 nan 8.230 nan 0.000 0.428 5 T N 2.748 117.309 114.554 0.013 0.000 2.791 5 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 5 T C -0.149 174.591 174.700 0.066 0.000 0.999 5 T CA -0.584 61.540 62.100 0.039 0.000 0.952 5 T CB 1.431 70.317 68.868 0.030 0.000 0.938 5 T HN 0.515 nan 8.240 nan 0.000 0.444 6 Q N 1.498 121.353 119.800 0.092 0.000 2.162 6 Q HA 0.779 5.119 4.340 -0.000 0.000 0.197 6 Q C -0.145 175.923 176.000 0.112 0.000 1.013 6 Q CA -0.947 54.936 55.803 0.133 0.000 1.040 6 Q CB 1.267 30.110 28.738 0.176 0.000 1.114 6 Q HN 0.652 nan 8.270 nan 0.000 0.547 7 S N -0.204 115.572 115.700 0.127 0.000 2.714 7 S HA 0.250 4.720 4.470 -0.000 0.000 0.297 7 S C -2.954 171.699 174.600 0.088 0.000 0.993 7 S CA -1.063 57.191 58.200 0.090 0.000 0.844 7 S CB 1.275 64.519 63.200 0.072 0.000 1.043 7 S HN 0.404 nan 8.310 nan 0.000 0.457 8 P HA 0.376 nan 4.420 nan 0.000 0.274 8 P C 0.765 178.103 177.300 0.064 0.000 1.256 8 P CA -0.007 63.126 63.100 0.054 0.000 0.795 8 P CB 0.668 32.395 31.700 0.045 0.000 1.038 9 A N 0.885 123.737 122.820 0.054 0.000 1.930 9 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 9 A C 0.952 178.571 177.584 0.058 0.000 1.176 9 A CA 1.372 53.443 52.037 0.055 0.000 0.632 9 A CB -0.841 18.185 19.000 0.043 0.000 0.819 9 A HN 0.600 nan 8.150 nan 0.000 0.445 10 T N 0.670 115.257 114.554 0.055 0.000 2.848 10 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 10 T C -1.266 173.480 174.700 0.077 0.000 0.995 10 T CA -0.347 61.795 62.100 0.070 0.000 0.970 10 T CB 1.613 70.516 68.868 0.058 0.000 0.976 10 T HN 0.114 nan 8.240 nan 0.000 0.441 11 L N 3.394 124.674 121.223 0.096 0.000 2.343 11 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 11 L C -0.746 176.208 176.870 0.139 0.000 0.996 11 L CA -0.434 54.458 54.840 0.087 0.000 0.831 11 L CB 1.325 43.410 42.059 0.044 0.000 1.232 11 L HN 0.604 nan 8.230 nan 0.000 0.413 12 S N 4.600 120.389 115.700 0.148 0.000 2.448 12 S HA 0.675 5.145 4.470 -0.000 0.000 0.320 12 S C -0.289 174.417 174.600 0.176 0.000 1.071 12 S CA -0.412 57.909 58.200 0.202 0.000 1.113 12 S CB 1.907 65.248 63.200 0.235 0.000 0.972 12 S HN 0.491 nan 8.310 nan 0.000 0.465 13 V N 2.940 122.998 119.914 0.239 0.000 3.102 13 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 13 V C -0.414 175.853 176.094 0.288 0.000 1.135 13 V CA -0.654 61.755 62.300 0.182 0.000 1.022 13 V CB 2.615 34.495 31.823 0.095 0.000 1.056 13 V HN 0.943 nan 8.190 nan 0.000 0.436 14 S N 4.193 120.003 115.700 0.185 0.000 2.681 14 S HA 0.749 5.219 4.470 -0.000 0.000 0.299 14 S C -2.965 171.752 174.600 0.195 0.000 1.113 14 S CA -1.676 56.654 58.200 0.217 0.000 1.013 14 S CB 1.516 64.768 63.200 0.087 0.000 1.076 14 S HN 0.577 nan 8.310 nan 0.000 0.534 15 P HA 0.328 nan 4.420 nan 0.000 0.269 15 P C 1.072 178.384 177.300 0.020 0.000 1.215 15 P CA 0.940 64.093 63.100 0.088 0.000 0.780 15 P CB 0.229 32.010 31.700 0.134 0.000 0.898 16 G N 0.329 109.108 108.800 -0.035 0.000 2.234 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 16 G C 0.185 175.058 174.900 -0.044 0.000 0.987 16 G CA 0.049 45.126 45.100 -0.037 0.000 0.625 16 G HN 0.613 nan 8.290 nan 0.000 0.532 17 E N 0.337 120.511 120.200 -0.044 0.000 2.242 17 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 17 E C 0.554 177.100 176.600 -0.090 0.000 1.002 17 E CA -1.022 55.351 56.400 -0.045 0.000 0.841 17 E CB 0.634 30.329 29.700 -0.008 0.000 1.109 17 E HN 0.381 nan 8.360 nan 0.000 0.394 18 R N 2.110 122.558 120.500 -0.087 0.000 2.349 18 R HA 0.581 4.921 4.340 -0.000 0.000 0.299 18 R C -1.567 174.662 176.300 -0.117 0.000 1.027 18 R CA -0.273 55.755 56.100 -0.120 0.000 0.958 18 R CB 1.220 31.458 30.300 -0.102 0.000 1.047 18 R HN 0.401 nan 8.270 nan 0.000 0.468 19 A N 2.373 125.095 122.820 -0.164 0.000 2.393 19 A HA 0.476 4.796 4.320 -0.000 0.000 0.306 19 A C -0.902 176.567 177.584 -0.193 0.000 1.050 19 A CA -0.611 51.329 52.037 -0.161 0.000 0.724 19 A CB 1.918 20.804 19.000 -0.190 0.000 1.248 19 A HN 0.784 nan 8.150 nan 0.000 0.424 20 T N 1.426 115.890 114.554 -0.150 0.000 2.949 20 T HA 0.650 5.000 4.350 -0.000 0.000 0.300 20 T C -0.570 174.057 174.700 -0.121 0.000 0.988 20 T CA -0.328 61.675 62.100 -0.162 0.000 0.993 20 T CB -0.033 68.766 68.868 -0.115 0.000 0.984 20 T HN 0.455 nan 8.240 nan 0.000 0.442 21 I N 3.351 123.819 120.570 -0.169 0.000 2.934 21 I HA 0.667 4.837 4.170 -0.000 0.000 0.315 21 I C 0.598 176.764 176.117 0.083 0.000 0.997 21 I CA -0.690 60.582 61.300 -0.047 0.000 1.184 21 I CB 1.893 39.856 38.000 -0.062 0.000 1.400 21 I HN 0.882 nan 8.210 nan 0.000 0.549 22 S N 2.502 118.348 115.700 0.243 0.000 2.549 22 S HA 0.645 5.115 4.470 -0.000 0.000 0.280 22 S C -0.968 173.881 174.600 0.415 0.000 1.109 22 S CA -0.752 57.651 58.200 0.338 0.000 0.905 22 S CB 1.671 64.972 63.200 0.169 0.000 1.081 22 S HN 0.809 nan 8.310 nan 0.000 0.477 23 c N 2.301 121.149 118.600 0.413 0.000 2.771 23 c HA 0.875 5.445 4.570 -0.000 0.000 0.333 23 c C -1.051 173.129 174.090 0.149 0.000 1.267 23 c CA -0.443 56.000 56.329 0.189 0.000 1.721 23 c CB 1.440 43.882 42.510 -0.114 0.000 2.222 23 c HN 1.058 nan 8.230 nan 0.000 0.485 24 R N 1.820 122.367 120.500 0.079 0.000 2.518 24 R HA 0.540 4.880 4.340 -0.000 0.000 0.287 24 R C -1.083 175.228 176.300 0.019 0.000 1.135 24 R CA -0.137 55.998 56.100 0.059 0.000 0.967 24 R CB 1.622 31.944 30.300 0.038 0.000 1.212 24 R HN 0.947 nan 8.270 nan 0.000 0.422 25 A N 1.461 124.300 122.820 0.031 0.000 2.331 25 A HA 0.272 4.592 4.320 -0.000 0.000 0.283 25 A C 1.046 178.606 177.584 -0.041 0.000 1.142 25 A CA -0.341 51.684 52.037 -0.021 0.000 0.812 25 A CB 0.763 19.765 19.000 0.005 0.000 1.074 25 A HN 0.817 nan 8.150 nan 0.000 0.497 26 S N 0.969 116.634 115.700 -0.057 0.000 2.547 26 S HA 0.032 4.502 4.470 -0.000 0.000 0.235 26 S C 0.528 175.096 174.600 -0.053 0.000 0.980 26 S CA 0.957 59.130 58.200 -0.045 0.000 0.941 26 S CB -0.678 62.499 63.200 -0.039 0.000 0.763 26 S HN 0.951 nan 8.310 nan 0.000 0.532 27 Q N -0.715 119.037 119.800 -0.080 0.000 2.633 27 Q HA 0.471 4.811 4.340 -0.000 0.000 0.289 27 Q C -1.372 174.517 176.000 -0.184 0.000 0.940 27 Q CA -1.248 54.486 55.803 -0.116 0.000 0.785 27 Q CB 0.914 29.581 28.738 -0.117 0.000 1.467 27 Q HN -0.010 nan 8.270 nan 0.000 0.401 28 R N 0.164 120.531 120.500 -0.221 0.000 2.679 28 R HA 0.196 4.536 4.340 -0.000 0.000 0.268 28 R C 0.445 176.346 176.300 -0.665 0.000 1.044 28 R CA 0.811 56.744 56.100 -0.277 0.000 1.105 28 R CB 0.679 30.851 30.300 -0.213 0.000 0.989 28 R HN 0.594 nan 8.270 nan 0.000 0.447 29 V N -1.751 117.832 119.914 -0.551 0.000 3.355 29 V HA 0.187 4.307 4.120 -0.000 0.000 0.330 29 V C -0.352 175.652 176.094 -0.150 0.000 1.479 29 V CA -0.439 61.296 62.300 -0.942 0.000 1.150 29 V CB 0.776 32.453 31.823 -0.245 0.000 1.044 29 V HN 0.573 nan 8.190 nan 0.000 0.501 30 S N 1.261 116.971 115.700 0.017 0.000 2.552 30 S HA 0.809 5.279 4.470 -0.000 0.000 0.314 30 S C 0.147 174.999 174.600 0.419 0.000 1.099 30 S CA 0.461 58.898 58.200 0.396 0.000 1.070 30 S CB 2.053 65.475 63.200 0.369 0.000 0.998 30 S HN 1.092 nan 8.310 nan 0.000 0.474 31 S N 3.054 119.126 115.700 0.619 0.000 2.626 31 S HA 0.399 4.869 4.470 -0.000 0.000 0.243 31 S C 1.478 176.273 174.600 0.324 0.000 1.116 31 S CA 0.214 58.700 58.200 0.476 0.000 1.089 31 S CB -0.339 63.146 63.200 0.476 0.000 1.180 31 S HN 1.330 nan 8.310 nan 0.000 0.523 32 S N -0.187 115.670 115.700 0.263 0.000 2.515 32 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 32 S C 1.052 175.786 174.600 0.223 0.000 0.987 32 S CA 1.059 59.380 58.200 0.202 0.000 0.936 32 S CB -0.886 62.403 63.200 0.149 0.000 0.766 32 S HN 0.783 nan 8.310 nan 0.000 0.528 33 T N -1.491 113.264 114.554 0.336 0.000 3.048 33 T HA 0.365 4.715 4.350 -0.000 0.000 0.254 33 T C -0.535 174.416 174.700 0.418 0.000 0.942 33 T CA -0.094 62.240 62.100 0.389 0.000 0.931 33 T CB 0.118 69.330 68.868 0.574 0.000 1.220 33 T HN 0.350 nan 8.240 nan 0.000 0.503 34 Y N 1.220 121.613 120.300 0.155 0.000 2.605 34 Y HA 0.739 5.289 4.550 -0.000 0.000 0.343 34 Y C -0.282 175.730 175.900 0.187 0.000 1.036 34 Y CA -2.208 55.938 58.100 0.077 0.000 1.065 34 Y CB 1.633 40.018 38.460 -0.125 0.000 1.288 34 Y HN -0.152 nan 8.280 nan 0.000 0.481 35 S N 0.752 116.593 115.700 0.236 0.000 2.530 35 S HA 0.323 4.793 4.470 -0.000 0.000 0.322 35 S C -1.120 173.458 174.600 -0.038 0.000 1.085 35 S CA -0.733 57.611 58.200 0.239 0.000 1.096 35 S CB -0.061 63.293 63.200 0.258 0.000 0.988 35 S HN 0.514 nan 8.310 nan 0.000 0.466 36 Y N 2.601 122.972 120.300 0.119 0.000 2.971 36 Y HA 0.264 4.814 4.550 -0.000 0.000 0.384 36 Y C 0.381 175.989 175.900 -0.486 0.000 1.166 36 Y CA -0.158 57.895 58.100 -0.078 0.000 1.973 36 Y CB -0.155 38.407 38.460 0.170 0.000 2.082 36 Y HN 0.347 nan 8.280 nan 0.000 0.420 37 M N 1.309 120.404 119.600 -0.842 0.000 2.465 37 M HA 0.377 4.857 4.480 -0.000 0.000 0.316 37 M C -0.801 174.762 176.300 -1.228 0.000 1.121 37 M CA -0.559 54.139 55.300 -1.003 0.000 0.934 37 M CB 1.584 33.431 32.600 -1.256 0.000 1.692 37 M HN 0.327 nan 8.290 nan 0.000 0.444 38 H N 0.809 119.700 119.070 -0.297 0.000 2.961 38 H HA 0.424 4.980 4.556 -0.000 0.000 0.371 38 H C -1.662 173.670 175.328 0.007 0.000 1.190 38 H CA -0.502 55.482 56.048 -0.107 0.000 1.138 38 H CB 1.365 31.085 29.762 -0.070 0.000 1.816 38 H HN 0.668 nan 8.280 nan 0.000 0.551 39 W N 1.219 122.599 121.300 0.134 0.000 2.736 39 W HA 0.526 5.186 4.660 -0.000 0.000 0.335 39 W C -0.892 175.696 176.519 0.114 0.000 1.059 39 W CA -0.582 56.922 57.345 0.265 0.000 1.226 39 W CB 1.247 30.833 29.460 0.211 0.000 1.416 39 W HN 0.421 nan 8.180 nan 0.000 0.505 40 Y N 0.951 121.539 120.300 0.481 0.000 2.536 40 Y HA 0.419 4.969 4.550 0.000 0.000 0.347 40 Y C 0.004 175.973 175.900 0.115 0.000 1.000 40 Y CA -1.661 56.600 58.100 0.269 0.000 1.051 40 Y CB 2.120 40.748 38.460 0.281 0.000 1.259 40 Y HN 0.402 nan 8.280 nan 0.000 0.468 41 Q N 1.979 121.770 119.800 -0.015 0.000 2.306 41 Q HA 0.569 4.909 4.340 -0.000 0.000 0.265 41 Q C -1.473 174.415 176.000 -0.186 0.000 1.022 41 Q CA -1.029 54.439 55.803 -0.558 0.000 0.853 41 Q CB 2.810 31.029 28.738 -0.866 0.000 1.327 41 Q HN 0.714 nan 8.270 nan 0.000 0.449 42 Q N 2.143 121.839 119.800 -0.174 0.000 2.305 42 Q HA 0.387 4.727 4.340 -0.000 0.000 0.271 42 Q C -1.354 174.637 176.000 -0.014 0.000 1.046 42 Q CA -0.881 54.922 55.803 -0.000 0.000 0.798 42 Q CB 1.708 30.542 28.738 0.160 0.000 1.286 42 Q HN 0.554 nan 8.270 nan 0.000 0.435 43 K N 3.182 123.586 120.400 0.007 0.000 2.090 43 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 43 K C -2.505 174.120 176.600 0.042 0.000 0.995 43 K CA -1.984 54.321 56.287 0.030 0.000 0.914 43 K CB 0.781 33.300 32.500 0.033 0.000 1.057 43 K HN 0.532 nan 8.250 nan 0.000 0.462 44 P HA 0.050 nan 4.420 nan 0.000 0.271 44 P C 0.705 178.025 177.300 0.033 0.000 1.216 44 P CA 0.555 63.683 63.100 0.046 0.000 0.776 44 P CB 0.463 32.193 31.700 0.050 0.000 0.881 45 G N 1.487 110.302 108.800 0.026 0.000 2.347 45 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.247 45 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.247 45 G C 0.060 174.967 174.900 0.013 0.000 1.037 45 G CA -0.044 45.066 45.100 0.017 0.000 0.622 45 G HN 0.633 nan 8.290 nan 0.000 0.521 46 Q N 1.131 120.941 119.800 0.016 0.000 2.204 46 Q HA 0.608 4.948 4.340 -0.000 0.000 0.254 46 Q C -2.664 173.341 176.000 0.009 0.000 0.981 46 Q CA -2.001 53.810 55.803 0.013 0.000 0.897 46 Q CB 2.020 30.768 28.738 0.017 0.000 1.273 46 Q HN 0.326 nan 8.270 nan 0.000 0.464 47 P HA 0.316 nan 4.420 nan 0.000 0.280 47 P C -2.567 174.748 177.300 0.024 0.000 1.272 47 P CA -1.846 61.252 63.100 -0.004 0.000 0.819 47 P CB -0.421 31.277 31.700 -0.003 0.000 1.122 48 P HA 0.123 nan 4.420 nan 0.000 0.269 48 P C -0.229 177.168 177.300 0.162 0.000 1.217 48 P CA 0.345 63.522 63.100 0.128 0.000 0.783 48 P CB 0.295 32.076 31.700 0.134 0.000 0.898 49 K N 2.551 123.043 120.400 0.153 0.000 2.376 49 K HA 0.322 4.642 4.320 -0.000 0.000 0.257 49 K C -1.160 175.456 176.600 0.026 0.000 0.939 49 K CA -0.996 55.331 56.287 0.066 0.000 0.809 49 K CB 1.080 33.567 32.500 -0.021 0.000 1.121 49 K HN 0.317 nan 8.250 nan 0.000 0.425 50 L N 5.608 126.790 121.223 -0.069 0.000 2.410 50 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 50 L C 0.055 176.779 176.870 -0.244 0.000 1.144 50 L CA 0.635 55.270 54.840 -0.342 0.000 0.863 50 L CB 0.240 42.119 42.059 -0.300 0.000 1.140 50 L HN 0.845 nan 8.230 nan 0.000 0.463 51 L N 5.134 126.209 121.223 -0.247 0.000 2.515 51 L HA 0.399 4.739 4.340 -0.000 0.000 0.202 51 L C 0.260 177.086 176.870 -0.073 0.000 1.056 51 L CA 0.299 55.016 54.840 -0.206 0.000 0.847 51 L CB 0.223 42.100 42.059 -0.303 0.000 1.131 51 L HN 0.506 nan 8.230 nan 0.000 0.484 52 I N 0.496 121.079 120.570 0.022 0.000 2.582 52 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 52 I C -0.896 175.323 176.117 0.170 0.000 1.066 52 I CA -0.583 60.795 61.300 0.129 0.000 1.053 52 I CB 1.987 40.115 38.000 0.215 0.000 1.241 52 I HN -0.001 nan 8.210 nan 0.000 0.421 53 K N 5.004 125.529 120.400 0.209 0.000 2.259 53 K HA 0.466 4.786 4.320 -0.000 0.000 0.249 53 K C -1.062 175.766 176.600 0.380 0.000 0.942 53 K CA -0.715 55.786 56.287 0.358 0.000 0.816 53 K CB 1.496 34.214 32.500 0.363 0.000 1.155 53 K HN 0.531 nan 8.250 nan 0.000 0.428 54 Y N 0.824 121.177 120.300 0.088 0.000 3.027 54 Y HA -0.320 4.230 4.550 0.000 0.000 0.195 54 Y C 1.086 176.920 175.900 -0.109 0.000 1.381 54 Y CA 0.954 58.973 58.100 -0.135 0.000 1.015 54 Y CB -2.541 35.904 38.460 -0.025 0.000 1.329 54 Y HN 1.066 nan 8.280 nan 0.000 0.462 55 A N -1.078 121.692 122.820 -0.083 0.000 4.488 55 A HA -0.404 3.916 4.320 -0.000 0.000 0.251 55 A C 1.767 179.483 177.584 0.220 0.000 0.621 55 A CA 3.041 55.121 52.037 0.073 0.000 1.120 55 A CB -1.905 17.157 19.000 0.104 0.000 1.151 55 A HN 1.939 nan 8.150 nan 0.000 0.664 56 S N -1.472 114.327 115.700 0.166 0.000 2.800 56 S HA 0.226 4.696 4.470 -0.000 0.000 0.266 56 S C -0.331 174.329 174.600 0.100 0.000 1.029 56 S CA 0.374 58.656 58.200 0.136 0.000 1.302 56 S CB -0.221 63.042 63.200 0.105 0.000 1.212 56 S HN 0.703 nan 8.310 nan 0.000 0.683 57 N N 2.163 120.933 118.700 0.116 0.000 2.419 57 N HA 0.412 5.152 4.740 -0.000 0.000 0.277 57 N C -1.058 174.513 175.510 0.100 0.000 1.006 57 N CA -0.421 52.682 53.050 0.089 0.000 0.923 57 N CB 1.664 40.194 38.487 0.073 0.000 1.140 57 N HN 0.231 nan 8.380 nan 0.000 0.488 58 L N 1.574 122.842 121.223 0.075 0.000 2.499 58 L HA -0.028 4.312 4.340 -0.000 0.000 0.273 58 L C 1.178 178.078 176.870 0.051 0.000 1.195 58 L CA 0.187 55.068 54.840 0.068 0.000 0.882 58 L CB 0.174 42.273 42.059 0.068 0.000 1.133 58 L HN 0.564 nan 8.230 nan 0.000 0.483 59 E N 2.386 122.603 120.200 0.028 0.000 2.410 59 E HA 0.061 4.411 4.350 -0.000 0.000 0.255 59 E C -0.278 176.329 176.600 0.012 0.000 1.194 59 E CA -0.123 56.286 56.400 0.014 0.000 0.955 59 E CB 0.871 30.553 29.700 -0.030 0.000 0.988 59 E HN 0.445 nan 8.360 nan 0.000 0.461 60 S N 0.894 116.601 115.700 0.011 0.000 2.516 60 S HA 0.438 4.908 4.470 -0.000 0.000 0.282 60 S C 0.757 175.362 174.600 0.007 0.000 1.286 60 S CA 0.781 58.988 58.200 0.012 0.000 1.066 60 S CB -0.295 62.913 63.200 0.013 0.000 0.884 60 S HN 0.860 nan 8.310 nan 0.000 0.491 61 G N 3.155 111.964 108.800 0.014 0.000 2.279 61 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 61 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 61 G C 0.137 175.050 174.900 0.022 0.000 1.015 61 G CA -0.100 45.009 45.100 0.015 0.000 0.621 61 G HN 0.817 nan 8.290 nan 0.000 0.506 62 V N 3.497 123.418 119.914 0.012 0.000 2.655 62 V HA 0.378 4.498 4.120 -0.000 0.000 0.300 62 V C -1.241 174.925 176.094 0.120 0.000 1.044 62 V CA -0.505 61.807 62.300 0.020 0.000 1.095 62 V CB 1.007 32.811 31.823 -0.032 0.000 0.952 62 V HN 0.255 nan 8.190 nan 0.000 0.485 63 P HA 0.214 nan 4.420 nan 0.000 0.275 63 P C 0.396 177.816 177.300 0.201 0.000 1.228 63 P CA -0.240 62.982 63.100 0.203 0.000 0.786 63 P CB 0.759 32.595 31.700 0.226 0.000 0.927 64 A N 3.481 126.352 122.820 0.085 0.000 2.131 64 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 64 A C 1.882 179.456 177.584 -0.017 0.000 1.158 64 A CA 1.220 53.283 52.037 0.043 0.000 0.665 64 A CB -0.838 18.170 19.000 0.013 0.000 0.795 64 A HN 0.605 nan 8.150 nan 0.000 0.460 65 R N -1.305 119.131 120.500 -0.107 0.000 2.096 65 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 65 R C -0.190 175.924 176.300 -0.309 0.000 1.127 65 R CA 0.624 56.571 56.100 -0.257 0.000 0.968 65 R CB -0.723 29.330 30.300 -0.411 0.000 0.861 65 R HN 0.405 nan 8.270 nan 0.000 0.440 66 F N 2.107 122.023 119.950 -0.056 0.000 2.578 66 F HA 0.072 4.599 4.527 -0.000 0.000 0.376 66 F C 0.995 176.755 175.800 -0.067 0.000 1.085 66 F CA 0.509 58.468 58.000 -0.069 0.000 1.260 66 F CB 0.789 39.772 39.000 -0.029 0.000 1.095 66 F HN 0.109 nan 8.300 nan 0.000 0.573 67 S N 1.797 117.535 115.700 0.064 0.000 2.587 67 S HA 0.894 5.364 4.470 -0.000 0.000 0.269 67 S C -0.876 173.704 174.600 -0.034 0.000 1.154 67 S CA -0.315 57.897 58.200 0.019 0.000 0.824 67 S CB 1.719 64.906 63.200 -0.022 0.000 1.118 67 S HN 1.134 nan 8.310 nan 0.000 0.462 68 G N 0.212 109.020 108.800 0.013 0.000 2.742 68 G HA2 0.718 4.678 3.960 -0.000 0.000 0.296 68 G HA3 0.718 4.678 3.960 -0.000 0.000 0.296 68 G C -0.841 174.142 174.900 0.138 0.000 1.436 68 G CA 0.037 45.161 45.100 0.040 0.000 0.928 68 G HN 1.675 nan 8.290 nan 0.000 0.520 69 S N -0.338 115.480 115.700 0.197 0.000 2.794 69 S HA 0.999 5.469 4.470 -0.000 0.000 0.299 69 S C 0.114 174.900 174.600 0.309 0.000 1.179 69 S CA 0.685 59.006 58.200 0.203 0.000 0.838 69 S CB 1.618 64.878 63.200 0.100 0.000 1.206 69 S HN 2.778 nan 8.310 nan 0.000 0.523 70 G N 0.053 108.965 108.800 0.186 0.000 2.343 70 G HA2 0.475 4.435 3.960 -0.000 0.000 0.465 70 G HA3 0.475 4.435 3.960 -0.000 0.000 0.465 70 G C -0.569 174.270 174.900 -0.101 0.000 1.282 70 G CA 0.351 45.409 45.100 -0.070 0.000 0.996 70 G HN 2.488 nan 8.290 nan 0.000 0.521 71 S N -1.913 113.365 115.700 -0.703 0.000 2.683 71 S HA 0.787 5.256 4.470 -0.000 0.000 0.278 71 S C 1.166 175.560 174.600 -0.343 0.000 1.059 71 S CA 0.725 58.825 58.200 -0.167 0.000 0.847 71 S CB 1.040 64.239 63.200 -0.001 0.000 1.078 71 S HN 3.155 nan 8.310 nan 0.000 0.456 72 G N 1.875 110.695 108.800 0.033 0.000 2.846 72 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.317 72 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.317 72 G C 0.928 175.811 174.900 -0.028 0.000 1.210 72 G CA 1.775 46.855 45.100 -0.033 0.000 0.972 72 G HN 2.385 nan 8.290 nan 0.000 0.567 73 T N -2.437 112.019 114.554 -0.164 0.000 3.043 73 T HA 0.444 4.794 4.350 -0.000 0.000 0.272 73 T C 0.049 174.657 174.700 -0.153 0.000 0.990 73 T CA 0.940 62.996 62.100 -0.074 0.000 0.897 73 T CB 0.735 69.563 68.868 -0.067 0.000 1.111 73 T HN 0.505 nan 8.240 nan 0.000 0.529 74 D N 0.638 120.735 120.400 -0.504 0.000 2.505 74 D HA 0.585 5.225 4.640 -0.000 0.000 0.249 74 D C -1.417 174.388 176.300 -0.826 0.000 1.082 74 D CA -0.277 53.480 54.000 -0.404 0.000 0.839 74 D CB 1.987 42.655 40.800 -0.221 0.000 1.317 74 D HN 0.191 nan 8.370 nan 0.000 0.497 75 F N 0.080 120.102 119.950 0.119 0.000 2.613 75 F HA 0.419 4.946 4.527 -0.000 0.000 0.314 75 F C 0.552 176.605 175.800 0.422 0.000 1.075 75 F CA -0.666 57.477 58.000 0.238 0.000 0.945 75 F CB 2.300 41.423 39.000 0.205 0.000 1.310 75 F HN 0.095 nan 8.300 nan 0.000 0.467 76 T N 0.519 115.418 114.554 0.574 0.000 2.901 76 T HA 0.768 5.118 4.350 -0.000 0.000 0.293 76 T C -1.739 172.958 174.700 -0.004 0.000 1.084 76 T CA -0.847 61.439 62.100 0.310 0.000 1.008 76 T CB 2.131 71.060 68.868 0.102 0.000 1.170 76 T HN 0.721 nan 8.240 nan 0.000 0.509 77 L N 2.101 122.978 121.223 -0.576 0.000 2.438 77 L HA 0.760 5.100 4.340 -0.000 0.000 0.270 77 L C -1.241 175.333 176.870 -0.493 0.000 0.972 77 L CA -0.203 54.100 54.840 -0.896 0.000 0.831 77 L CB 1.632 42.514 42.059 -1.962 0.000 1.273 77 L HN 1.216 nan 8.230 nan 0.000 0.405 78 T N 4.982 119.352 114.554 -0.307 0.000 2.991 78 T HA 0.571 4.921 4.350 -0.000 0.000 0.303 78 T C -0.466 174.071 174.700 -0.272 0.000 1.015 78 T CA -0.545 61.397 62.100 -0.264 0.000 1.007 78 T CB 1.077 69.833 68.868 -0.186 0.000 1.034 78 T HN 0.464 nan 8.240 nan 0.000 0.446 79 I N 4.647 125.002 120.570 -0.357 0.000 2.395 79 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 79 I C 1.869 177.788 176.117 -0.330 0.000 1.023 79 I CA -0.632 60.376 61.300 -0.488 0.000 1.350 79 I CB 1.643 39.291 38.000 -0.586 0.000 1.409 79 I HN 0.922 nan 8.210 nan 0.000 0.507 80 S N 3.387 118.914 115.700 -0.289 0.000 2.423 80 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 80 S C 0.689 175.185 174.600 -0.173 0.000 1.014 80 S CA 0.534 58.618 58.200 -0.192 0.000 0.965 80 S CB -0.213 62.897 63.200 -0.151 0.000 0.785 80 S HN 0.806 nan 8.310 nan 0.000 0.495 81 S N 0.166 115.742 115.700 -0.207 0.000 2.481 81 S HA 0.432 4.902 4.470 -0.000 0.000 0.262 81 S C -0.732 173.742 174.600 -0.209 0.000 1.061 81 S CA -0.960 57.139 58.200 -0.168 0.000 1.039 81 S CB 0.441 63.568 63.200 -0.120 0.000 1.170 81 S HN 0.139 nan 8.310 nan 0.000 0.437 82 V N 3.638 123.411 119.914 -0.236 0.000 2.843 82 V HA 0.119 4.239 4.120 -0.000 0.000 0.305 82 V C 0.585 176.537 176.094 -0.237 0.000 1.120 82 V CA 0.755 62.867 62.300 -0.314 0.000 1.254 82 V CB 0.068 31.651 31.823 -0.400 0.000 0.901 82 V HN 0.912 nan 8.190 nan 0.000 0.503 83 E N 5.152 125.202 120.200 -0.251 0.000 2.343 83 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 83 E C -2.061 174.488 176.600 -0.085 0.000 0.895 83 E CA -1.863 54.469 56.400 -0.114 0.000 0.767 83 E CB 1.949 31.607 29.700 -0.071 0.000 1.248 83 E HN 0.281 nan 8.360 nan 0.000 0.440 84 P HA -0.320 nan 4.420 nan 0.000 0.219 84 P C 1.027 178.458 177.300 0.219 0.000 1.161 84 P CA 1.915 65.159 63.100 0.241 0.000 0.909 84 P CB 0.114 31.915 31.700 0.167 0.000 0.793 85 E N -0.889 119.384 120.200 0.121 0.000 2.160 85 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 85 E C 1.333 178.019 176.600 0.143 0.000 0.991 85 E CA 1.325 57.802 56.400 0.128 0.000 0.810 85 E CB -1.045 28.716 29.700 0.103 0.000 0.742 85 E HN 0.246 nan 8.360 nan 0.000 0.466 86 D N 0.673 121.113 120.400 0.066 0.000 2.263 86 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 86 D C -0.088 176.282 176.300 0.116 0.000 0.971 86 D CA 0.565 54.621 54.000 0.093 0.000 0.867 86 D CB -0.366 40.363 40.800 -0.119 0.000 0.929 86 D HN 0.167 nan 8.370 nan 0.000 0.492 87 F N 0.575 120.632 119.950 0.178 0.000 2.557 87 F HA 0.267 4.794 4.527 -0.000 0.000 0.384 87 F C 1.066 176.974 175.800 0.179 0.000 1.057 87 F CA -0.117 57.986 58.000 0.171 0.000 1.169 87 F CB 0.340 39.402 39.000 0.104 0.000 1.070 87 F HN -0.107 nan 8.300 nan 0.000 0.554 88 A N 2.420 125.495 122.820 0.424 0.000 2.799 88 A HA 0.696 5.016 4.320 -0.000 0.000 0.308 88 A C -0.999 176.733 177.584 0.246 0.000 1.108 88 A CA -0.761 51.415 52.037 0.231 0.000 0.600 88 A CB 0.890 19.916 19.000 0.043 0.000 1.452 88 A HN 0.327 nan 8.150 nan 0.000 0.617 89 T N 0.511 115.085 114.554 0.034 0.000 2.841 89 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 89 T C -1.859 172.727 174.700 -0.191 0.000 1.000 89 T CA 0.136 62.255 62.100 0.031 0.000 0.977 89 T CB 0.455 69.299 68.868 -0.041 0.000 0.979 89 T HN 0.360 nan 8.240 nan 0.000 0.446 90 Y N 2.148 122.359 120.300 -0.148 0.000 2.377 90 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 90 Y C -0.582 175.238 175.900 -0.133 0.000 1.011 90 Y CA -1.249 56.830 58.100 -0.036 0.000 1.093 90 Y CB 1.025 39.572 38.460 0.145 0.000 1.201 90 Y HN 0.551 nan 8.280 nan 0.000 0.455 91 Y N 1.490 122.072 120.300 0.469 0.000 2.429 91 Y HA 0.562 5.112 4.550 -0.000 0.000 0.342 91 Y C 0.138 176.309 175.900 0.452 0.000 1.004 91 Y CA -1.447 56.888 58.100 0.391 0.000 1.075 91 Y CB 1.413 40.022 38.460 0.247 0.000 1.214 91 Y HN 0.754 nan 8.280 nan 0.000 0.455 92 c N 2.466 121.210 118.600 0.240 0.000 2.391 92 c HA 0.857 5.427 4.570 -0.000 0.000 0.339 92 c C -0.693 173.321 174.090 -0.126 0.000 1.205 92 c CA -0.555 55.538 56.329 -0.394 0.000 1.937 92 c CB 1.273 43.039 42.510 -1.240 0.000 2.341 92 c HN 0.900 nan 8.230 nan 0.000 0.516 93 Q N 2.145 121.835 119.800 -0.183 0.000 2.320 93 Q HA 0.341 4.681 4.340 -0.000 0.000 0.272 93 Q C -1.148 174.798 176.000 -0.090 0.000 1.023 93 Q CA -0.214 55.457 55.803 -0.221 0.000 0.855 93 Q CB 1.742 30.133 28.738 -0.579 0.000 1.367 93 Q HN 1.131 nan 8.270 nan 0.000 0.406 94 H N 0.597 119.537 119.070 -0.217 0.000 2.417 94 H HA 0.722 5.278 4.556 0.000 0.000 0.325 94 H C -0.026 175.316 175.328 0.023 0.000 1.549 94 H CA -0.094 55.882 56.048 -0.119 0.000 1.476 94 H CB 1.148 30.862 29.762 -0.080 0.000 1.732 94 H HN 0.612 nan 8.280 nan 0.000 0.695 95 S N -1.173 114.461 115.700 -0.110 0.000 2.795 95 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 95 S C 0.320 174.801 174.600 -0.197 0.000 0.749 95 S CA -0.805 57.303 58.200 -0.154 0.000 1.066 95 S CB -1.162 62.126 63.200 0.147 0.000 1.466 95 S HN 0.868 nan 8.310 nan 0.000 0.502 96 W N 3.364 124.284 121.300 -0.633 0.000 2.476 96 W HA 0.210 4.870 4.660 0.000 0.000 0.281 96 W C 0.488 176.776 176.519 -0.385 0.000 1.230 96 W CA 1.503 58.588 57.345 -0.433 0.000 1.287 96 W CB 0.185 29.508 29.460 -0.229 0.000 1.108 96 W HN 0.752 nan 8.180 nan 0.000 0.567 97 E N -0.984 119.067 120.200 -0.248 0.000 2.425 97 E HA 0.288 4.638 4.350 -0.000 0.000 0.272 97 E C -1.236 175.290 176.600 -0.123 0.000 1.061 97 E CA -0.823 55.480 56.400 -0.163 0.000 0.877 97 E CB 0.938 30.637 29.700 -0.002 0.000 1.590 97 E HN -0.144 nan 8.360 nan 0.000 0.462 98 I N 2.101 122.633 120.570 -0.063 0.000 2.365 98 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 98 I C -1.986 174.147 176.117 0.025 0.000 1.004 98 I CA -1.888 59.396 61.300 -0.027 0.000 1.311 98 I CB 1.388 39.369 38.000 -0.031 0.000 1.401 98 I HN 0.421 nan 8.210 nan 0.000 0.491 99 P HA 0.410 nan 4.420 nan 0.000 0.290 99 P C -2.774 174.594 177.300 0.114 0.000 1.275 99 P CA -1.981 61.150 63.100 0.051 0.000 0.841 99 P CB 1.007 32.738 31.700 0.051 0.000 1.042 100 P HA 0.134 nan 4.420 nan 0.000 0.272 100 P C -0.423 176.931 177.300 0.089 0.000 1.223 100 P CA 0.344 63.506 63.100 0.103 0.000 0.784 100 P CB 0.378 32.032 31.700 -0.076 0.000 0.923 101 T N -1.103 113.475 114.554 0.041 0.000 2.933 101 T HA 0.633 4.983 4.350 -0.000 0.000 0.305 101 T C -0.577 173.987 174.700 -0.228 0.000 1.092 101 T CA -0.631 61.413 62.100 -0.093 0.000 1.008 101 T CB 0.518 69.326 68.868 -0.100 0.000 1.102 101 T HN 0.046 nan 8.240 nan 0.000 0.469 102 F N 1.043 120.925 119.950 -0.114 0.000 2.378 102 F HA 0.671 5.198 4.527 -0.000 0.000 0.325 102 F C 1.489 177.259 175.800 -0.050 0.000 1.097 102 F CA -0.228 57.705 58.000 -0.111 0.000 1.079 102 F CB 0.914 39.793 39.000 -0.201 0.000 1.240 102 F HN 0.994 nan 8.300 nan 0.000 0.519 103 G N 0.123 109.064 108.800 0.236 0.000 2.616 103 G HA2 0.367 4.327 3.960 -0.000 0.000 0.268 103 G HA3 0.367 4.327 3.960 -0.000 0.000 0.268 103 G C 1.022 176.089 174.900 0.279 0.000 1.213 103 G CA -0.272 44.935 45.100 0.179 0.000 0.926 103 G HN 0.901 nan 8.290 nan 0.000 0.523 104 G N -1.109 107.808 108.800 0.196 0.000 2.432 104 G HA2 0.410 4.370 3.960 -0.000 0.000 0.219 104 G HA3 0.410 4.370 3.960 -0.000 0.000 0.219 104 G C 1.007 176.057 174.900 0.249 0.000 1.135 104 G CA 1.137 46.352 45.100 0.192 0.000 0.767 104 G HN 2.063 nan 8.290 nan 0.000 0.550 105 G N -2.815 106.089 108.800 0.173 0.000 2.576 105 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 105 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 105 G C -0.784 174.100 174.900 -0.026 0.000 1.242 105 G CA -0.269 44.752 45.100 -0.132 0.000 0.819 105 G HN 0.627 nan 8.290 nan 0.000 0.655 106 T N 0.859 115.387 114.554 -0.044 0.000 2.971 106 T HA 0.578 4.928 4.350 -0.000 0.000 0.304 106 T C -0.080 174.672 174.700 0.087 0.000 1.038 106 T CA -0.575 61.563 62.100 0.063 0.000 1.007 106 T CB 1.735 70.675 68.868 0.121 0.000 1.055 106 T HN 0.805 nan 8.240 nan 0.000 0.451 107 K N 2.755 123.214 120.400 0.098 0.000 2.130 107 K HA 0.599 4.919 4.320 -0.000 0.000 0.268 107 K C -0.778 175.936 176.600 0.191 0.000 0.983 107 K CA -0.779 55.594 56.287 0.144 0.000 0.893 107 K CB 0.718 33.290 32.500 0.119 0.000 1.066 107 K HN 0.322 nan 8.250 nan 0.000 0.450 108 L N 4.296 125.686 121.223 0.279 0.000 2.353 108 L HA 0.267 4.607 4.340 -0.000 0.000 0.269 108 L C -0.264 176.887 176.870 0.468 0.000 1.085 108 L CA 0.098 55.118 54.840 0.301 0.000 0.938 108 L CB 0.387 42.597 42.059 0.252 0.000 1.312 108 L HN 0.736 nan 8.230 nan 0.000 0.429 109 E N 2.978 123.377 120.200 0.330 0.000 2.392 109 E HA 0.190 4.540 4.350 -0.000 0.000 0.256 109 E C -0.515 176.183 176.600 0.163 0.000 1.145 109 E CA -0.476 56.070 56.400 0.243 0.000 0.929 109 E CB 0.930 30.770 29.700 0.233 0.000 0.998 109 E HN 0.498 nan 8.360 nan 0.000 0.442 110 I N 3.603 124.038 120.570 -0.225 0.000 2.337 110 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 110 I C 0.832 176.880 176.117 -0.115 0.000 1.046 110 I CA -0.196 60.834 61.300 -0.450 0.000 1.324 110 I CB 0.693 38.247 38.000 -0.743 0.000 1.409 110 I HN 0.306 nan 8.210 nan 0.000 0.494 111 K N 6.155 126.558 120.400 0.005 0.000 2.336 111 K HA 0.299 4.619 4.320 -0.000 0.000 0.262 111 K C -0.379 176.085 176.600 -0.227 0.000 0.992 111 K CA -0.007 56.268 56.287 -0.019 0.000 0.927 111 K CB 0.605 33.129 32.500 0.039 0.000 0.956 111 K HN 0.667 nan 8.250 nan 0.000 0.495 112 R N -0.805 119.454 120.500 -0.401 0.000 2.858 112 R HA 0.095 4.435 4.340 -0.000 0.000 0.252 112 R C -1.288 174.747 176.300 -0.442 0.000 1.063 112 R CA -0.803 55.020 56.100 -0.462 0.000 0.955 112 R CB -0.256 29.668 30.300 -0.627 0.000 1.259 112 R HN 0.591 nan 8.270 nan 0.000 0.477 113 T N -0.175 114.251 114.554 -0.213 0.000 2.937 113 T HA 0.234 4.584 4.350 -0.000 0.000 0.316 113 T C 0.914 175.605 174.700 -0.016 0.000 1.079 113 T CA -0.588 61.465 62.100 -0.078 0.000 1.131 113 T CB 0.605 69.453 68.868 -0.034 0.000 1.000 113 T HN 0.440 nan 8.240 nan 0.000 0.549 114 V N 1.831 121.832 119.914 0.144 0.000 3.388 114 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 114 V C 0.808 177.033 176.094 0.217 0.000 1.160 114 V CA 0.810 63.287 62.300 0.295 0.000 1.277 114 V CB 0.188 32.154 31.823 0.238 0.000 1.018 114 V HN 1.401 nan 8.190 nan 0.000 0.504 115 A N 2.791 125.787 122.820 0.293 0.000 2.500 115 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 115 A C -0.354 177.322 177.584 0.153 0.000 1.048 115 A CA 0.001 52.147 52.037 0.181 0.000 0.791 115 A CB 0.997 20.090 19.000 0.155 0.000 1.309 115 A HN 1.545 nan 8.150 nan 0.000 0.397 116 A N 3.958 126.811 122.820 0.055 0.000 2.386 116 A HA 0.759 5.079 4.320 -0.000 0.000 0.248 116 A C -2.218 175.306 177.584 -0.101 0.000 1.082 116 A CA -1.064 50.922 52.037 -0.086 0.000 0.789 116 A CB -0.235 18.741 19.000 -0.041 0.000 1.025 116 A HN 0.584 nan 8.150 nan 0.000 0.490 117 P HA 0.305 nan 4.420 nan 0.000 0.282 117 P C -0.751 176.489 177.300 -0.100 0.000 1.259 117 P CA -0.419 62.638 63.100 -0.071 0.000 0.826 117 P CB 1.435 32.989 31.700 -0.244 0.000 1.064 118 S N 0.622 116.298 115.700 -0.039 0.000 2.420 118 S HA 0.425 4.895 4.470 -0.000 0.000 0.313 118 S C 0.418 174.769 174.600 -0.415 0.000 1.079 118 S CA -0.760 57.300 58.200 -0.234 0.000 1.104 118 S CB 0.152 63.266 63.200 -0.144 0.000 0.969 118 S HN 0.453 nan 8.310 nan 0.000 0.471 119 V N 1.627 121.250 119.914 -0.485 0.000 2.785 119 V HA 0.821 4.941 4.120 -0.000 0.000 0.300 119 V C -1.065 174.642 176.094 -0.645 0.000 1.062 119 V CA -0.772 61.310 62.300 -0.362 0.000 1.029 119 V CB 0.251 31.943 31.823 -0.218 0.000 1.024 119 V HN 0.757 nan 8.190 nan 0.000 0.477 120 F N 4.335 124.293 119.950 0.014 0.000 2.588 120 F HA 0.590 5.117 4.527 -0.000 0.000 0.314 120 F C -0.407 175.376 175.800 -0.028 0.000 1.134 120 F CA -0.594 57.371 58.000 -0.059 0.000 0.961 120 F CB 1.891 40.844 39.000 -0.078 0.000 1.239 120 F HN 0.621 nan 8.300 nan 0.000 0.448 121 I N 3.674 124.276 120.570 0.054 0.000 2.378 121 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 121 I C -1.556 174.533 176.117 -0.047 0.000 0.992 121 I CA -0.527 60.863 61.300 0.150 0.000 1.154 121 I CB 0.795 38.937 38.000 0.237 0.000 1.315 121 I HN 0.483 nan 8.210 nan 0.000 0.448 122 F N 8.485 128.495 119.950 0.101 0.000 2.427 122 F HA 0.570 5.097 4.527 -0.000 0.000 0.346 122 F C -2.217 173.518 175.800 -0.107 0.000 1.120 122 F CA -2.195 55.787 58.000 -0.031 0.000 1.033 122 F CB 1.218 40.214 39.000 -0.007 0.000 1.126 122 F HN 0.316 nan 8.300 nan 0.000 0.462 123 P HA 0.332 nan 4.420 nan 0.000 0.287 123 P C -2.682 174.523 177.300 -0.159 0.000 1.270 123 P CA -2.215 60.659 63.100 -0.376 0.000 0.844 123 P CB 0.406 31.427 31.700 -1.131 0.000 1.068 124 P HA -0.081 nan 4.420 nan 0.000 0.257 124 P C -0.218 177.034 177.300 -0.080 0.000 1.144 124 P CA 0.838 63.816 63.100 -0.202 0.000 0.761 124 P CB -0.497 30.951 31.700 -0.421 0.000 0.734 125 S N 2.704 118.365 115.700 -0.065 0.000 2.546 125 S HA -0.031 4.439 4.470 -0.000 0.000 0.290 125 S C 1.134 175.724 174.600 -0.017 0.000 1.262 125 S CA -0.485 57.696 58.200 -0.031 0.000 1.083 125 S CB 0.391 63.570 63.200 -0.035 0.000 0.859 125 S HN 0.427 nan 8.310 nan 0.000 0.495 126 D N 2.369 122.772 120.400 0.005 0.000 2.133 126 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 126 D C 1.794 178.100 176.300 0.010 0.000 1.001 126 D CA 1.695 55.708 54.000 0.021 0.000 0.844 126 D CB -0.199 40.615 40.800 0.024 0.000 0.944 126 D HN 0.906 nan 8.370 nan 0.000 0.447 127 E N 0.230 120.430 120.200 0.000 0.000 2.160 127 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 127 E C 1.954 178.548 176.600 -0.010 0.000 0.991 127 E CA 0.985 57.382 56.400 -0.004 0.000 0.810 127 E CB 0.017 29.712 29.700 -0.008 0.000 0.742 127 E HN 0.271 nan 8.360 nan 0.000 0.466 128 Q N 0.028 119.816 119.800 -0.021 0.000 2.311 128 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 128 Q C 2.168 178.152 176.000 -0.026 0.000 0.954 128 Q CA 0.479 56.263 55.803 -0.032 0.000 0.885 128 Q CB 0.161 28.866 28.738 -0.055 0.000 0.963 128 Q HN 0.389 nan 8.270 nan 0.000 0.471 129 L N 0.352 121.569 121.223 -0.010 0.000 2.313 129 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 129 L C 1.770 178.652 176.870 0.020 0.000 1.119 129 L CA 0.601 55.450 54.840 0.016 0.000 0.809 129 L CB 0.030 42.125 42.059 0.059 0.000 0.933 129 L HN -0.097 nan 8.230 nan 0.000 0.449 130 K N -0.117 120.290 120.400 0.012 0.000 2.632 130 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 130 K C 0.771 177.373 176.600 0.004 0.000 1.023 130 K CA 0.315 56.608 56.287 0.010 0.000 1.098 130 K CB -0.177 32.327 32.500 0.007 0.000 0.862 130 K HN 0.144 nan 8.250 nan 0.000 0.504 131 S N -2.147 113.553 115.700 0.000 0.000 2.937 131 S HA 0.264 4.734 4.470 -0.000 0.000 0.252 131 S C 1.069 175.667 174.600 -0.003 0.000 1.022 131 S CA -0.218 57.980 58.200 -0.005 0.000 1.079 131 S CB 0.980 64.173 63.200 -0.012 0.000 1.035 131 S HN 0.323 nan 8.310 nan 0.000 0.594 132 G N 2.050 110.853 108.800 0.005 0.000 2.220 132 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.269 132 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.269 132 G C 0.136 175.037 174.900 0.002 0.000 0.977 132 G CA 0.678 45.783 45.100 0.009 0.000 0.634 132 G HN 0.660 nan 8.290 nan 0.000 0.539 133 T N -0.266 114.279 114.554 -0.015 0.000 2.823 133 T HA 0.778 5.128 4.350 -0.000 0.000 0.279 133 T C -0.152 174.505 174.700 -0.072 0.000 0.998 133 T CA 0.195 62.273 62.100 -0.037 0.000 0.994 133 T CB 2.311 71.152 68.868 -0.044 0.000 0.960 133 T HN 1.514 nan 8.240 nan 0.000 0.448 134 A N 2.495 125.246 122.820 -0.116 0.000 2.340 134 A HA 0.726 5.046 4.320 -0.000 0.000 0.297 134 A C 0.020 177.417 177.584 -0.312 0.000 1.195 134 A CA -0.897 50.978 52.037 -0.270 0.000 0.769 134 A CB 0.766 19.543 19.000 -0.371 0.000 1.163 134 A HN 0.926 nan 8.150 nan 0.000 0.472 135 S N 1.346 116.873 115.700 -0.288 0.000 2.561 135 S HA 0.631 5.101 4.470 -0.000 0.000 0.303 135 S C -0.609 173.850 174.600 -0.236 0.000 1.110 135 S CA -0.712 57.341 58.200 -0.244 0.000 1.034 135 S CB 1.338 64.448 63.200 -0.151 0.000 1.010 135 S HN 1.632 nan 8.310 nan 0.000 0.482 136 V N 4.081 123.849 119.914 -0.244 0.000 2.398 136 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 136 V C -0.779 175.412 176.094 0.163 0.000 1.026 136 V CA -0.471 61.803 62.300 -0.043 0.000 0.868 136 V CB 1.209 33.060 31.823 0.046 0.000 0.982 136 V HN 0.851 nan 8.190 nan 0.000 0.443 137 V N 7.372 127.451 119.914 0.274 0.000 2.394 137 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 137 V C 0.250 176.655 176.094 0.518 0.000 1.031 137 V CA -0.357 62.152 62.300 0.349 0.000 0.881 137 V CB 1.295 33.196 31.823 0.131 0.000 0.982 137 V HN 1.100 nan 8.190 nan 0.000 0.451 138 c N 7.318 126.222 118.600 0.506 0.000 2.391 138 c HA 0.910 5.480 4.570 -0.000 0.000 0.339 138 c C -0.620 173.642 174.090 0.286 0.000 1.205 138 c CA -0.663 55.859 56.329 0.322 0.000 1.937 138 c CB 0.701 43.183 42.510 -0.047 0.000 2.341 138 c HN 0.914 nan 8.230 nan 0.000 0.516 139 L N 5.748 127.165 121.223 0.324 0.000 2.439 139 L HA 0.700 5.040 4.340 -0.000 0.000 0.270 139 L C -1.598 175.472 176.870 0.334 0.000 0.972 139 L CA -0.221 54.819 54.840 0.333 0.000 0.836 139 L CB 1.473 43.781 42.059 0.414 0.000 1.255 139 L HN 0.622 nan 8.230 nan 0.000 0.404 140 L N 5.144 126.504 121.223 0.229 0.000 2.270 140 L HA 0.448 4.788 4.340 -0.000 0.000 0.286 140 L C 0.386 177.507 176.870 0.418 0.000 1.059 140 L CA 0.372 55.316 54.840 0.174 0.000 0.839 140 L CB 0.469 42.439 42.059 -0.148 0.000 1.221 140 L HN 0.698 nan 8.230 nan 0.000 0.431 141 N N 2.275 121.236 118.700 0.436 0.000 2.524 141 N HA 0.130 4.870 4.740 -0.000 0.000 0.283 141 N C -0.264 175.453 175.510 0.345 0.000 1.142 141 N CA -0.630 52.661 53.050 0.403 0.000 0.984 141 N CB 0.473 39.207 38.487 0.412 0.000 1.155 141 N HN 0.603 nan 8.380 nan 0.000 0.467 142 N N 1.542 120.368 118.700 0.211 0.000 2.726 142 N HA -0.245 4.495 4.740 -0.000 0.000 0.287 142 N C -1.282 174.316 175.510 0.147 0.000 1.052 142 N CA 0.723 53.825 53.050 0.086 0.000 0.805 142 N CB -1.028 37.496 38.487 0.062 0.000 0.944 142 N HN 0.335 nan 8.380 nan 0.000 0.574 143 F N -0.631 119.380 119.950 0.101 0.000 2.613 143 F HA 0.875 5.402 4.527 0.000 0.000 0.342 143 F C -0.249 175.731 175.800 0.300 0.000 1.066 143 F CA -1.458 56.600 58.000 0.097 0.000 1.002 143 F CB 1.263 40.230 39.000 -0.056 0.000 1.319 143 F HN 0.102 nan 8.300 nan 0.000 0.495 144 Y N -0.131 120.452 120.300 0.471 0.000 2.598 144 Y HA 0.384 4.934 4.550 0.000 0.000 0.333 144 Y C -3.078 173.129 175.900 0.513 0.000 1.196 144 Y CA -1.878 56.476 58.100 0.424 0.000 1.145 144 Y CB 1.459 39.989 38.460 0.117 0.000 1.349 144 Y HN 0.470 nan 8.280 nan 0.000 0.469 145 P HA 0.086 nan 4.420 nan 0.000 0.278 145 P C 0.225 177.477 177.300 -0.080 0.000 1.270 145 P CA 0.051 62.643 63.100 -0.847 0.000 0.800 145 P CB 0.555 31.962 31.700 -0.489 0.000 1.142 146 R N -0.143 120.253 120.500 -0.173 0.000 2.276 146 R HA -0.038 4.302 4.340 -0.000 0.000 0.203 146 R C -0.213 176.096 176.300 0.015 0.000 1.017 146 R CA 0.626 56.611 56.100 -0.192 0.000 1.010 146 R CB -0.157 29.608 30.300 -0.891 0.000 0.900 146 R HN 0.477 nan 8.270 nan 0.000 0.469 147 E N 0.449 120.602 120.200 -0.077 0.000 2.328 147 E HA 0.185 4.535 4.350 -0.000 0.000 0.265 147 E C -1.026 175.529 176.600 -0.074 0.000 1.057 147 E CA 0.267 56.612 56.400 -0.092 0.000 0.916 147 E CB 1.347 30.961 29.700 -0.143 0.000 0.993 147 E HN 0.258 nan 8.360 nan 0.000 0.446 148 A N 4.064 126.860 122.820 -0.040 0.000 2.611 148 A HA 0.315 4.635 4.320 -0.000 0.000 0.282 148 A C -0.664 176.869 177.584 -0.086 0.000 1.114 148 A CA -0.896 51.098 52.037 -0.071 0.000 0.800 148 A CB 0.563 19.414 19.000 -0.248 0.000 1.325 148 A HN 0.462 nan 8.150 nan 0.000 0.411 149 K N 1.447 121.804 120.400 -0.072 0.000 2.298 149 K HA 0.559 4.879 4.320 -0.000 0.000 0.280 149 K C -0.791 175.753 176.600 -0.094 0.000 1.032 149 K CA -0.025 56.224 56.287 -0.064 0.000 0.958 149 K CB 0.789 33.259 32.500 -0.050 0.000 0.978 149 K HN 0.534 nan 8.250 nan 0.000 0.472 150 V N 4.109 123.970 119.914 -0.087 0.000 2.538 150 V HA 0.178 4.298 4.120 -0.000 0.000 0.265 150 V C -0.655 175.363 176.094 -0.127 0.000 0.977 150 V CA -0.869 61.344 62.300 -0.145 0.000 0.852 150 V CB 0.662 32.396 31.823 -0.148 0.000 1.058 150 V HN 0.819 nan 8.190 nan 0.000 0.462 151 Q N 1.666 121.399 119.800 -0.112 0.000 2.299 151 Q HA 0.468 4.808 4.340 -0.000 0.000 0.246 151 Q C -1.222 174.740 176.000 -0.063 0.000 0.935 151 Q CA -0.154 55.633 55.803 -0.027 0.000 0.887 151 Q CB 1.701 30.432 28.738 -0.011 0.000 1.223 151 Q HN 0.699 nan 8.270 nan 0.000 0.439 152 W N 1.961 123.271 121.300 0.015 0.000 2.551 152 W HA 0.447 5.107 4.660 -0.000 0.000 0.330 152 W C -0.452 176.068 176.519 0.002 0.000 1.063 152 W CA -0.490 56.871 57.345 0.027 0.000 1.222 152 W CB 1.383 30.874 29.460 0.053 0.000 1.349 152 W HN 0.256 nan 8.180 nan 0.000 0.536 153 K N 2.771 123.358 120.400 0.311 0.000 2.578 153 K HA 0.440 4.760 4.320 -0.000 0.000 0.250 153 K C -1.496 175.127 176.600 0.038 0.000 0.955 153 K CA -0.833 55.523 56.287 0.114 0.000 0.825 153 K CB 2.144 34.662 32.500 0.030 0.000 1.151 153 K HN 0.139 nan 8.250 nan 0.000 0.432 154 V N 3.137 122.998 119.914 -0.088 0.000 2.347 154 V HA 0.093 4.213 4.120 -0.000 0.000 0.280 154 V C -0.137 175.671 176.094 -0.477 0.000 1.021 154 V CA -0.494 61.591 62.300 -0.358 0.000 0.847 154 V CB 1.038 32.644 31.823 -0.361 0.000 0.990 154 V HN 0.827 nan 8.190 nan 0.000 0.444 155 D N 5.081 125.187 120.400 -0.491 0.000 2.689 155 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 155 D C 0.969 177.121 176.300 -0.245 0.000 1.148 155 D CA 1.251 55.028 54.000 -0.372 0.000 0.656 155 D CB -0.857 39.655 40.800 -0.480 0.000 1.050 155 D HN 0.879 nan 8.370 nan 0.000 0.426 156 N N -3.400 115.191 118.700 -0.181 0.000 2.961 156 N HA -0.237 4.503 4.740 -0.000 0.000 0.223 156 N C 0.338 175.785 175.510 -0.105 0.000 0.866 156 N CA 1.468 54.450 53.050 -0.114 0.000 1.030 156 N CB -1.468 36.964 38.487 -0.092 0.000 1.037 156 N HN 0.597 nan 8.380 nan 0.000 0.608 157 A N 1.747 124.477 122.820 -0.150 0.000 2.457 157 A HA 0.368 4.688 4.320 -0.000 0.000 0.298 157 A C 0.785 178.331 177.584 -0.064 0.000 1.288 157 A CA -0.299 51.669 52.037 -0.115 0.000 0.956 157 A CB 0.052 18.951 19.000 -0.170 0.000 1.135 157 A HN 0.342 nan 8.150 nan 0.000 0.535 158 L N 3.827 125.034 121.223 -0.027 0.000 2.742 158 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 158 L C 0.142 177.034 176.870 0.036 0.000 1.141 158 L CA 0.389 55.237 54.840 0.013 0.000 0.987 158 L CB -0.306 41.760 42.059 0.011 0.000 1.319 158 L HN 0.695 nan 8.230 nan 0.000 0.478 159 Q N 3.005 122.852 119.800 0.077 0.000 2.523 159 Q HA -0.061 4.279 4.340 -0.000 0.000 0.283 159 Q C 0.789 176.841 176.000 0.086 0.000 1.140 159 Q CA 0.917 56.773 55.803 0.089 0.000 0.981 159 Q CB 0.745 29.582 28.738 0.165 0.000 1.310 159 Q HN 0.833 nan 8.270 nan 0.000 0.483 160 S N -1.708 114.030 115.700 0.064 0.000 2.284 160 S HA 0.062 4.532 4.470 -0.000 0.000 0.213 160 S C 0.893 175.517 174.600 0.040 0.000 0.861 160 S CA 0.687 58.921 58.200 0.057 0.000 1.663 160 S CB -0.733 62.491 63.200 0.041 0.000 1.253 160 S HN 0.659 nan 8.310 nan 0.000 0.584 161 G N 2.095 110.912 108.800 0.029 0.000 2.654 161 G HA2 0.246 4.206 3.960 -0.000 0.000 0.215 161 G HA3 0.246 4.206 3.960 -0.000 0.000 0.215 161 G C 0.040 174.948 174.900 0.013 0.000 1.310 161 G CA 0.519 45.630 45.100 0.018 0.000 0.866 161 G HN 0.467 nan 8.290 nan 0.000 0.558 162 N N -0.176 118.521 118.700 -0.005 0.000 2.352 162 N HA 0.565 5.305 4.740 -0.000 0.000 0.291 162 N C -1.184 174.293 175.510 -0.055 0.000 1.040 162 N CA -0.416 52.624 53.050 -0.016 0.000 0.864 162 N CB 2.209 40.685 38.487 -0.018 0.000 1.440 162 N HN 0.436 nan 8.380 nan 0.000 0.483 163 S N 0.876 116.565 115.700 -0.019 0.000 2.537 163 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 163 S C -1.263 173.371 174.600 0.056 0.000 1.142 163 S CA -0.943 57.245 58.200 -0.021 0.000 0.870 163 S CB 2.272 65.504 63.200 0.054 0.000 1.112 163 S HN 0.377 nan 8.310 nan 0.000 0.466 164 Q N 0.670 120.513 119.800 0.073 0.000 2.310 164 Q HA 0.405 4.745 4.340 -0.000 0.000 0.270 164 Q C -1.097 174.971 176.000 0.113 0.000 1.025 164 Q CA -0.407 55.442 55.803 0.077 0.000 0.772 164 Q CB 2.378 31.140 28.738 0.041 0.000 1.253 164 Q HN 0.706 nan 8.270 nan 0.000 0.450 165 E N 0.902 121.166 120.200 0.108 0.000 2.283 165 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 165 E C -0.841 175.810 176.600 0.085 0.000 1.031 165 E CA -0.368 56.098 56.400 0.110 0.000 0.868 165 E CB 1.894 31.652 29.700 0.097 0.000 1.094 165 E HN 0.341 nan 8.360 nan 0.000 0.401 166 S N 1.358 117.114 115.700 0.094 0.000 2.536 166 S HA 0.495 4.965 4.470 -0.000 0.000 0.271 166 S C -1.252 173.408 174.600 0.101 0.000 1.134 166 S CA -0.670 57.577 58.200 0.078 0.000 0.897 166 S CB 1.260 64.499 63.200 0.064 0.000 1.094 166 S HN 0.217 nan 8.310 nan 0.000 0.473 167 V N 2.687 122.654 119.914 0.089 0.000 3.113 167 V HA 0.781 4.901 4.120 -0.000 0.000 0.316 167 V C 0.287 176.442 176.094 0.102 0.000 1.125 167 V CA -0.612 61.755 62.300 0.111 0.000 1.026 167 V CB 2.242 34.113 31.823 0.079 0.000 1.080 167 V HN 1.059 nan 8.190 nan 0.000 0.444 168 T N -1.200 113.434 114.554 0.133 0.000 2.942 168 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 168 T C -0.512 174.301 174.700 0.189 0.000 1.044 168 T CA -0.733 61.437 62.100 0.117 0.000 1.023 168 T CB 2.017 70.932 68.868 0.078 0.000 1.123 168 T HN 0.462 nan 8.240 nan 0.000 0.512 169 E N 1.070 121.346 120.200 0.126 0.000 2.373 169 E HA 0.189 4.539 4.350 -0.000 0.000 0.263 169 E C 0.144 176.757 176.600 0.021 0.000 1.073 169 E CA -0.195 56.291 56.400 0.143 0.000 0.894 169 E CB 0.385 30.132 29.700 0.078 0.000 1.008 169 E HN 0.555 nan 8.360 nan 0.000 0.420 170 Q N 1.349 121.098 119.800 -0.086 0.000 2.431 170 Q HA -0.126 4.214 4.340 -0.000 0.000 0.349 170 Q C -0.251 175.608 176.000 -0.235 0.000 1.119 170 Q CA 0.521 56.087 55.803 -0.395 0.000 1.065 170 Q CB 0.247 28.768 28.738 -0.362 0.000 1.149 170 Q HN 0.406 nan 8.270 nan 0.000 0.403 171 D N 0.799 121.045 120.400 -0.256 0.000 2.443 171 D HA -0.045 4.595 4.640 -0.000 0.000 0.239 171 D C 0.879 177.099 176.300 -0.134 0.000 1.136 171 D CA 0.265 54.172 54.000 -0.155 0.000 0.879 171 D CB 0.892 41.608 40.800 -0.139 0.000 1.195 171 D HN 0.540 nan 8.370 nan 0.000 0.443 172 S N 2.808 118.455 115.700 -0.088 0.000 2.515 172 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 172 S C 1.384 175.942 174.600 -0.070 0.000 0.987 172 S CA 0.715 58.872 58.200 -0.071 0.000 0.936 172 S CB 0.170 63.346 63.200 -0.042 0.000 0.766 172 S HN 0.458 nan 8.310 nan 0.000 0.528 173 K N 1.006 121.361 120.400 -0.075 0.000 2.216 173 K HA 0.069 4.389 4.320 -0.000 0.000 0.207 173 K C 0.993 177.542 176.600 -0.084 0.000 1.041 173 K CA 1.110 57.358 56.287 -0.065 0.000 0.966 173 K CB 0.036 32.506 32.500 -0.049 0.000 0.955 173 K HN 0.500 nan 8.250 nan 0.000 0.468 174 D N -0.767 119.573 120.400 -0.100 0.000 2.369 174 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 174 D C -0.475 175.717 176.300 -0.179 0.000 1.077 174 D CA -0.053 53.877 54.000 -0.118 0.000 0.842 174 D CB 0.557 41.303 40.800 -0.090 0.000 0.947 174 D HN -0.109 nan 8.370 nan 0.000 0.509 175 S N -0.355 115.221 115.700 -0.206 0.000 3.628 175 S HA -0.134 4.336 4.470 -0.000 0.000 0.373 175 S C 0.092 174.486 174.600 -0.343 0.000 0.968 175 S CA 0.929 58.957 58.200 -0.286 0.000 1.215 175 S CB -2.431 60.587 63.200 -0.303 0.000 0.912 175 S HN 0.830 nan 8.310 nan 0.000 0.495 176 T N -1.675 112.671 114.554 -0.346 0.000 2.903 176 T HA 0.735 5.084 4.350 -0.000 0.000 0.299 176 T C -0.350 174.019 174.700 -0.551 0.000 1.093 176 T CA -0.891 60.985 62.100 -0.372 0.000 1.002 176 T CB 1.115 69.884 68.868 -0.166 0.000 1.127 176 T HN 0.096 nan 8.240 nan 0.000 0.488 177 Y N 0.689 120.734 120.300 -0.426 0.000 2.289 177 Y HA 0.630 5.180 4.550 0.000 0.000 0.332 177 Y C 0.986 176.376 175.900 -0.851 0.000 1.324 177 Y CA -0.706 56.951 58.100 -0.738 0.000 1.478 177 Y CB 1.047 38.837 38.460 -1.118 0.000 1.378 177 Y HN 0.796 nan 8.280 nan 0.000 0.558 178 S N 1.396 116.949 115.700 -0.244 0.000 2.652 178 S HA 0.394 4.864 4.470 -0.000 0.000 0.273 178 S C -1.489 173.332 174.600 0.369 0.000 1.172 178 S CA -0.777 57.547 58.200 0.206 0.000 1.009 178 S CB 0.856 64.138 63.200 0.137 0.000 1.094 178 S HN 0.603 nan 8.310 nan 0.000 0.471 179 L N 2.997 124.602 121.223 0.637 0.000 2.322 179 L HA 0.922 5.262 4.340 -0.000 0.000 0.269 179 L C -0.666 176.350 176.870 0.244 0.000 1.012 179 L CA -0.428 54.641 54.840 0.380 0.000 0.815 179 L CB 1.930 44.221 42.059 0.386 0.000 1.295 179 L HN 0.736 nan 8.230 nan 0.000 0.438 180 S N 1.170 116.976 115.700 0.177 0.000 2.746 180 S HA 0.297 4.767 4.470 -0.000 0.000 0.273 180 S C -0.661 174.040 174.600 0.168 0.000 1.172 180 S CA -0.544 57.751 58.200 0.158 0.000 1.116 180 S CB 1.213 64.483 63.200 0.117 0.000 1.057 180 S HN 0.638 nan 8.310 nan 0.000 0.483 181 S N 2.822 118.645 115.700 0.205 0.000 2.465 181 S HA 0.526 4.996 4.470 -0.000 0.000 0.279 181 S C -0.243 174.633 174.600 0.461 0.000 1.201 181 S CA -0.214 58.172 58.200 0.309 0.000 1.053 181 S CB 0.194 63.576 63.200 0.304 0.000 0.953 181 S HN 0.742 nan 8.310 nan 0.000 0.488 182 T N 6.675 121.424 114.554 0.325 0.000 3.053 182 T HA 0.281 4.631 4.350 -0.000 0.000 0.363 182 T C -0.096 174.574 174.700 -0.051 0.000 1.239 182 T CA -0.423 61.792 62.100 0.191 0.000 1.071 182 T CB 0.273 69.183 68.868 0.071 0.000 1.089 182 T HN 0.636 nan 8.240 nan 0.000 0.527 183 L N 3.073 124.024 121.223 -0.453 0.000 2.461 183 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 183 L C 0.349 176.946 176.870 -0.455 0.000 1.197 183 L CA 0.767 55.081 54.840 -0.877 0.000 0.836 183 L CB 0.867 41.818 42.059 -1.845 0.000 1.105 183 L HN 0.506 nan 8.230 nan 0.000 0.477 184 T N 5.734 120.098 114.554 -0.317 0.000 3.066 184 T HA 0.471 4.821 4.350 -0.000 0.000 0.318 184 T C -0.680 173.939 174.700 -0.135 0.000 0.979 184 T CA -0.547 61.431 62.100 -0.203 0.000 1.025 184 T CB 0.110 68.898 68.868 -0.134 0.000 1.002 184 T HN 0.463 nan 8.240 nan 0.000 0.453 185 L N 2.854 124.006 121.223 -0.119 0.000 2.331 185 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 185 L C 0.759 177.624 176.870 -0.008 0.000 1.015 185 L CA -1.245 53.585 54.840 -0.017 0.000 0.807 185 L CB 1.902 44.018 42.059 0.094 0.000 1.293 185 L HN 0.677 nan 8.230 nan 0.000 0.451 186 S N -0.290 115.434 115.700 0.039 0.000 2.537 186 S HA 0.120 4.590 4.470 -0.000 0.000 0.275 186 S C 0.842 175.487 174.600 0.075 0.000 1.272 186 S CA -0.678 57.543 58.200 0.035 0.000 1.050 186 S CB 1.515 64.734 63.200 0.032 0.000 0.961 186 S HN 0.664 nan 8.310 nan 0.000 0.496 187 K N 2.376 122.813 120.400 0.061 0.000 2.184 187 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 187 K C 1.845 178.517 176.600 0.120 0.000 1.048 187 K CA 2.038 58.389 56.287 0.106 0.000 0.931 187 K CB -1.180 31.360 32.500 0.066 0.000 0.718 187 K HN 0.853 nan 8.250 nan 0.000 0.465 188 A N 1.420 124.282 122.820 0.070 0.000 1.824 188 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 188 A C 1.896 179.510 177.584 0.049 0.000 1.209 188 A CA 2.207 54.269 52.037 0.042 0.000 0.614 188 A CB -1.137 17.876 19.000 0.023 0.000 0.852 188 A HN 0.456 nan 8.150 nan 0.000 0.447 189 D N -1.924 118.516 120.400 0.066 0.000 2.170 189 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 189 D C 1.689 178.096 176.300 0.179 0.000 1.004 189 D CA 2.011 56.063 54.000 0.087 0.000 0.860 189 D CB -0.327 40.552 40.800 0.132 0.000 0.931 189 D HN 0.553 nan 8.370 nan 0.000 0.448 190 Y N 1.437 121.794 120.300 0.095 0.000 2.070 190 Y HA -0.181 4.369 4.550 -0.000 0.000 0.280 190 Y C 2.003 178.002 175.900 0.165 0.000 1.148 190 Y CA 1.681 59.867 58.100 0.144 0.000 1.125 190 Y CB -0.502 37.943 38.460 -0.026 0.000 0.975 190 Y HN -0.021 nan 8.280 nan 0.000 0.492 191 E N 0.152 120.317 120.200 -0.059 0.000 2.396 191 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 191 E C 1.948 178.467 176.600 -0.135 0.000 1.023 191 E CA 1.142 57.455 56.400 -0.146 0.000 0.857 191 E CB -0.152 29.524 29.700 -0.040 0.000 0.775 191 E HN 0.599 nan 8.360 nan 0.000 0.525 192 K N -0.104 120.207 120.400 -0.148 0.000 2.366 192 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 192 K C 0.309 176.615 176.600 -0.490 0.000 1.044 192 K CA 0.716 56.816 56.287 -0.313 0.000 0.973 192 K CB 0.233 32.490 32.500 -0.405 0.000 0.767 192 K HN 0.049 nan 8.250 nan 0.000 0.475 193 H N -0.146 118.910 119.070 -0.023 0.000 2.797 193 H HA 0.213 4.769 4.556 -0.000 0.000 0.362 193 H C -0.028 175.228 175.328 -0.120 0.000 1.183 193 H CA -0.734 55.246 56.048 -0.113 0.000 1.197 193 H CB 2.208 31.809 29.762 -0.268 0.000 1.835 193 H HN -0.090 nan 8.280 nan 0.000 0.567 194 K N 0.575 120.965 120.400 -0.016 0.000 2.157 194 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 194 K C 0.081 176.618 176.600 -0.105 0.000 1.030 194 K CA 0.559 56.820 56.287 -0.043 0.000 0.965 194 K CB 0.213 32.691 32.500 -0.037 0.000 0.877 194 K HN 0.247 nan 8.250 nan 0.000 0.460 195 V N 1.169 120.937 119.914 -0.243 0.000 2.370 195 V HA 0.488 4.608 4.120 -0.000 0.000 0.283 195 V C -1.596 174.207 176.094 -0.486 0.000 1.023 195 V CA -0.783 61.346 62.300 -0.285 0.000 0.857 195 V CB 0.716 32.435 31.823 -0.173 0.000 0.985 195 V HN 0.208 nan 8.190 nan 0.000 0.443 196 Y N 4.254 124.324 120.300 -0.384 0.000 2.341 196 Y HA 0.836 5.387 4.550 0.000 0.000 0.337 196 Y C 0.473 176.322 175.900 -0.085 0.000 1.014 196 Y CA -0.013 57.966 58.100 -0.202 0.000 1.111 196 Y CB 2.213 40.517 38.460 -0.259 0.000 1.194 196 Y HN 1.060 nan 8.280 nan 0.000 0.462 197 A N 2.084 125.047 122.820 0.238 0.000 2.437 197 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 197 A C -1.051 176.547 177.584 0.023 0.000 1.038 197 A CA -0.825 51.290 52.037 0.130 0.000 0.708 197 A CB 0.175 19.183 19.000 0.014 0.000 1.251 197 A HN 0.965 nan 8.150 nan 0.000 0.409 198 c N 1.822 120.209 118.600 -0.355 0.000 2.307 198 c HA 0.795 5.365 4.570 -0.000 0.000 0.340 198 c C -0.113 173.730 174.090 -0.411 0.000 1.275 198 c CA -0.475 55.343 56.329 -0.853 0.000 1.811 198 c CB 0.196 41.806 42.510 -1.500 0.000 2.372 198 c HN 0.909 nan 8.230 nan 0.000 0.531 199 E N 3.335 123.342 120.200 -0.321 0.000 2.129 199 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 199 E C -1.041 175.443 176.600 -0.195 0.000 0.900 199 E CA -0.412 55.869 56.400 -0.197 0.000 0.755 199 E CB 1.917 31.544 29.700 -0.122 0.000 1.117 199 E HN 0.864 nan 8.360 nan 0.000 0.410 200 V N 3.663 123.471 119.914 -0.178 0.000 2.483 200 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 200 V C -0.788 175.241 176.094 -0.108 0.000 1.035 200 V CA -0.051 62.152 62.300 -0.162 0.000 0.896 200 V CB 1.730 33.432 31.823 -0.202 0.000 0.986 200 V HN 0.718 nan 8.190 nan 0.000 0.447 201 T N 5.540 120.047 114.554 -0.079 0.000 2.823 201 T HA 0.648 4.998 4.350 -0.000 0.000 0.279 201 T C -0.835 173.881 174.700 0.027 0.000 0.998 201 T CA -0.306 61.774 62.100 -0.033 0.000 0.994 201 T CB 0.914 69.760 68.868 -0.038 0.000 0.960 201 T HN 1.057 nan 8.240 nan 0.000 0.448 202 H N 1.360 120.377 119.070 -0.088 0.000 3.153 202 H HA 0.167 4.723 4.556 -0.000 0.000 0.323 202 H C 0.608 175.919 175.328 -0.029 0.000 1.096 202 H CA -0.499 55.505 56.048 -0.074 0.000 1.385 202 H CB 1.503 31.189 29.762 -0.127 0.000 2.027 202 H HN 0.750 nan 8.280 nan 0.000 0.499 203 Q N 2.852 122.592 119.800 -0.099 0.000 2.188 203 Q HA -0.238 4.102 4.340 -0.000 0.000 0.217 203 Q C 1.562 177.689 176.000 0.213 0.000 1.018 203 Q CA 2.805 58.614 55.803 0.010 0.000 0.910 203 Q CB -0.259 28.396 28.738 -0.138 0.000 0.979 203 Q HN 0.873 nan 8.270 nan 0.000 0.413 204 G N 0.536 109.644 108.800 0.513 0.000 2.545 204 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 204 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 204 G C 0.297 175.277 174.900 0.133 0.000 1.218 204 G CA 0.475 45.736 45.100 0.268 0.000 0.787 204 G HN 0.250 nan 8.290 nan 0.000 0.571 205 L N 1.536 122.821 121.223 0.104 0.000 2.667 205 L HA 0.051 4.391 4.340 -0.000 0.000 0.278 205 L C 2.050 178.940 176.870 0.033 0.000 1.217 205 L CA 0.701 55.560 54.840 0.031 0.000 0.935 205 L CB 0.904 42.964 42.059 0.002 0.000 1.193 205 L HN 0.225 nan 8.230 nan 0.000 0.493 206 S N 1.548 117.257 115.700 0.015 0.000 2.465 206 S HA -0.029 4.441 4.470 -0.000 0.000 0.241 206 S C 0.553 175.155 174.600 0.004 0.000 1.000 206 S CA 1.041 59.248 58.200 0.012 0.000 0.964 206 S CB 0.014 63.217 63.200 0.004 0.000 0.763 206 S HN 0.816 nan 8.310 nan 0.000 0.512 207 S N -0.047 115.651 115.700 -0.005 0.000 2.578 207 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 207 S C -3.320 171.264 174.600 -0.026 0.000 1.145 207 S CA -1.382 56.810 58.200 -0.013 0.000 0.835 207 S CB 0.749 63.939 63.200 -0.016 0.000 1.104 207 S HN 0.027 nan 8.310 nan 0.000 0.458 208 P HA 0.136 nan 4.420 nan 0.000 0.255 208 P C -0.843 176.420 177.300 -0.060 0.000 1.173 208 P CA 0.040 63.111 63.100 -0.048 0.000 0.780 208 P CB -0.012 31.660 31.700 -0.046 0.000 0.758 209 V N 5.171 125.039 119.914 -0.078 0.000 2.432 209 V HA 0.145 4.265 4.120 -0.000 0.000 0.271 209 V C 0.752 176.784 176.094 -0.104 0.000 1.046 209 V CA 0.384 62.630 62.300 -0.091 0.000 0.945 209 V CB 0.973 32.728 31.823 -0.114 0.000 0.992 209 V HN 0.478 nan 8.190 nan 0.000 0.471 210 T N 5.355 119.856 114.554 -0.089 0.000 2.895 210 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 210 T C -0.401 174.249 174.700 -0.083 0.000 1.014 210 T CA -0.682 61.364 62.100 -0.091 0.000 1.037 210 T CB 1.464 70.292 68.868 -0.067 0.000 1.006 210 T HN 0.542 nan 8.240 nan 0.000 0.468 211 K N 2.063 122.413 120.400 -0.084 0.000 2.613 211 K HA 0.528 4.848 4.320 -0.000 0.000 0.248 211 K C -0.841 175.776 176.600 0.029 0.000 0.959 211 K CA -0.432 55.831 56.287 -0.039 0.000 0.855 211 K CB 0.917 33.379 32.500 -0.064 0.000 1.143 211 K HN 0.733 nan 8.250 nan 0.000 0.437 212 S N 2.221 117.964 115.700 0.072 0.000 2.709 212 S HA 0.886 5.356 4.470 -0.000 0.000 0.302 212 S C -0.748 173.993 174.600 0.235 0.000 1.127 212 S CA -0.865 57.403 58.200 0.114 0.000 0.905 212 S CB 1.062 64.276 63.200 0.024 0.000 1.151 212 S HN 0.519 nan 8.310 nan 0.000 0.510 213 F N -1.285 118.750 119.950 0.142 0.000 2.713 213 F HA 0.791 5.318 4.527 0.000 0.000 0.311 213 F C -2.069 173.840 175.800 0.182 0.000 1.141 213 F CA -1.054 57.029 58.000 0.138 0.000 0.939 213 F CB 0.819 39.905 39.000 0.143 0.000 1.325 213 F HN 0.515 nan 8.300 nan 0.000 0.453 214 N N 1.297 120.174 118.700 0.294 0.000 2.269 214 N HA 0.504 5.244 4.740 -0.000 0.000 0.304 214 N C -0.984 174.756 175.510 0.384 0.000 1.072 214 N CA -1.084 52.066 53.050 0.165 0.000 0.802 214 N CB 1.860 40.407 38.487 0.100 0.000 1.348 214 N HN 0.582 nan 8.380 nan 0.000 0.484 215 R N 0.000 120.681 120.500 0.301 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.272 56.100 0.286 0.000 0.921 215 R CB 0.000 30.337 30.300 0.062 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535