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 1xa8_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHMVDTSGVK IHPAVDNGIK PAQPGFAGGT LHCKCSTNPV RVAVRAQTAH DATA SEQUENCE NHVCGCTKCW KPEGAIFSQV AVVGRDALEV LEGAEKLEIV NAEAPIQRHR DATA SEQUENCE CRDCGVHMYG RIENRDHPFY GLDFVHTELS DEDGWSAPEF AAFVSSIIES DATA SEQUENCE GVDPSRMEAI RARLRELGLE PYDALSPPLM DAIATHIAKR SGALAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.974 174.900 0.124 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 H N -0.374 118.694 119.070 -0.003 0.000 3.094 2 H HA 0.296 4.852 4.556 0.001 0.000 0.346 2 H C 0.308 175.634 175.328 -0.003 0.000 1.238 2 H CA -0.928 55.117 56.048 -0.004 0.000 1.209 2 H CB 1.849 31.609 29.762 -0.004 0.000 1.911 2 H HN -0.046 nan 8.280 nan 0.000 0.540 3 M N 1.748 121.283 119.600 -0.108 0.000 2.429 3 M HA 0.055 4.536 4.480 0.001 0.000 0.265 3 M C 0.691 176.915 176.300 -0.127 0.000 1.120 3 M CA 0.799 56.039 55.300 -0.100 0.000 1.173 3 M CB -0.124 32.422 32.600 -0.089 0.000 1.343 3 M HN 0.269 nan 8.290 nan 0.000 0.464 4 V N 0.466 120.223 119.914 -0.262 0.000 2.628 4 V HA 0.422 4.542 4.120 0.001 0.000 0.306 4 V C -1.030 175.012 176.094 -0.086 0.000 1.045 4 V CA -0.953 61.261 62.300 -0.143 0.000 0.905 4 V CB 2.304 34.066 31.823 -0.101 0.000 0.997 4 V HN 0.197 nan 8.190 nan 0.000 0.436 5 D N 3.920 124.343 120.400 0.038 0.000 2.336 5 D HA 0.191 4.832 4.640 0.001 0.000 0.249 5 D C 0.928 177.282 176.300 0.090 0.000 1.213 5 D CA 0.520 54.589 54.000 0.117 0.000 0.870 5 D CB 1.711 42.555 40.800 0.072 0.000 1.076 5 D HN 0.951 nan 8.370 nan 0.000 0.483 6 T N -0.621 114.020 114.554 0.145 0.000 3.134 6 T HA 0.088 4.438 4.350 0.001 0.000 0.260 6 T C 0.648 175.387 174.700 0.065 0.000 1.027 6 T CA -0.577 61.582 62.100 0.098 0.000 0.913 6 T CB -0.194 68.752 68.868 0.130 0.000 1.046 6 T HN 0.239 nan 8.240 nan 0.000 0.553 7 S N 0.873 116.605 115.700 0.053 0.000 2.537 7 S HA 0.471 4.941 4.470 0.001 0.000 0.286 7 S C 1.619 176.231 174.600 0.019 0.000 1.299 7 S CA 0.023 58.239 58.200 0.025 0.000 1.067 7 S CB 0.270 63.479 63.200 0.015 0.000 0.864 7 S HN 1.303 nan 8.310 nan 0.000 0.494 8 G N 1.278 110.085 108.800 0.012 0.000 2.179 8 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 8 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 8 G C 0.027 174.936 174.900 0.014 0.000 0.977 8 G CA -0.061 45.044 45.100 0.009 0.000 0.641 8 G HN 1.197 nan 8.290 nan 0.000 0.533 9 V N 1.989 121.915 119.914 0.020 0.000 2.387 9 V HA 0.407 4.528 4.120 0.001 0.000 0.260 9 V C 0.284 176.391 176.094 0.021 0.000 1.054 9 V CA -0.418 61.898 62.300 0.027 0.000 0.967 9 V CB 1.138 32.980 31.823 0.032 0.000 1.036 9 V HN 0.181 nan 8.190 nan 0.000 0.481 10 K N 4.690 125.105 120.400 0.024 0.000 2.156 10 K HA 0.529 4.850 4.320 0.001 0.000 0.271 10 K C 0.363 176.994 176.600 0.051 0.000 0.995 10 K CA -0.702 55.596 56.287 0.018 0.000 0.890 10 K CB 1.905 34.406 32.500 0.001 0.000 1.073 10 K HN 0.293 nan 8.250 nan 0.000 0.454 11 I N 0.370 120.970 120.570 0.049 0.000 3.132 11 I HA 0.091 4.262 4.170 0.001 0.000 0.255 11 I C 0.351 176.578 176.117 0.185 0.000 1.118 11 I CA 0.801 62.162 61.300 0.102 0.000 1.463 11 I CB -0.084 37.863 38.000 -0.089 0.000 1.356 11 I HN 0.569 nan 8.210 nan 0.000 0.463 12 H N 1.090 120.163 119.070 0.006 0.000 3.129 12 H HA 0.179 4.736 4.556 0.001 0.000 0.342 12 H C -2.393 172.919 175.328 -0.028 0.000 1.092 12 H CA -0.911 55.131 56.048 -0.010 0.000 1.310 12 H CB 2.815 32.572 29.762 -0.008 0.000 1.932 12 H HN -0.227 nan 8.280 nan 0.000 0.507 13 P HA -0.071 nan 4.420 nan 0.000 0.221 13 P C 0.949 178.273 177.300 0.040 0.000 1.145 13 P CA 1.630 64.660 63.100 -0.115 0.000 0.795 13 P CB 0.071 31.657 31.700 -0.190 0.000 0.775 14 A N -0.849 122.123 122.820 0.254 0.000 2.238 14 A HA 0.083 4.404 4.320 0.001 0.000 0.208 14 A C 1.698 179.347 177.584 0.109 0.000 1.177 14 A CA 1.193 53.354 52.037 0.206 0.000 0.804 14 A CB -0.783 18.360 19.000 0.239 0.000 0.823 14 A HN 0.236 nan 8.150 nan 0.000 0.482 15 V N -5.445 114.529 119.914 0.099 0.000 3.411 15 V HA 0.207 4.328 4.120 0.001 0.000 0.287 15 V C 0.808 176.910 176.094 0.013 0.000 1.543 15 V CA 0.643 62.961 62.300 0.029 0.000 1.028 15 V CB 0.099 31.916 31.823 -0.010 0.000 0.840 15 V HN 0.123 nan 8.190 nan 0.000 0.435 16 D N 2.166 122.578 120.400 0.021 0.000 2.249 16 D HA 0.064 4.705 4.640 0.001 0.000 0.205 16 D C 0.428 176.729 176.300 0.001 0.000 0.962 16 D CA 1.206 55.209 54.000 0.005 0.000 0.860 16 D CB 0.012 40.812 40.800 -0.001 0.000 0.955 16 D HN 0.657 nan 8.370 nan 0.000 0.505 17 N N -0.175 118.528 118.700 0.005 0.000 2.679 17 N HA 0.465 5.206 4.740 0.001 0.000 0.302 17 N C -0.732 174.782 175.510 0.006 0.000 1.941 17 N CA -0.205 52.847 53.050 0.003 0.000 0.875 17 N CB 1.721 40.209 38.487 0.002 0.000 1.278 17 N HN 0.025 nan 8.380 nan 0.000 0.490 18 G N 0.722 109.525 108.800 0.005 0.000 2.911 18 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 18 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 18 G C -1.020 173.885 174.900 0.008 0.000 1.136 18 G CA -1.007 44.096 45.100 0.006 0.000 0.764 18 G HN 0.199 nan 8.290 nan 0.000 0.626 19 I N 1.322 121.895 120.570 0.004 0.000 2.339 19 I HA 0.361 4.532 4.170 0.001 0.000 0.290 19 I C 0.476 176.595 176.117 0.003 0.000 0.994 19 I CA -0.893 60.409 61.300 0.003 0.000 1.191 19 I CB 1.811 39.809 38.000 -0.005 0.000 1.343 19 I HN 0.368 nan 8.210 nan 0.000 0.458 20 K N 8.031 128.435 120.400 0.006 0.000 2.297 20 K HA 0.325 4.645 4.320 0.001 0.000 0.286 20 K C -2.129 174.466 176.600 -0.008 0.000 1.053 20 K CA -1.129 55.160 56.287 0.003 0.000 0.940 20 K CB 0.632 33.140 32.500 0.013 0.000 1.019 20 K HN 0.323 nan 8.250 nan 0.000 0.475 21 P HA 0.185 nan 4.420 nan 0.000 0.276 21 P C -1.003 176.266 177.300 -0.051 0.000 1.252 21 P CA -0.674 62.412 63.100 -0.022 0.000 0.802 21 P CB 1.039 32.730 31.700 -0.014 0.000 1.035 22 A N 1.933 124.723 122.820 -0.050 0.000 2.483 22 A HA 0.174 4.495 4.320 0.001 0.000 0.238 22 A C 0.348 177.892 177.584 -0.067 0.000 1.070 22 A CA 0.109 52.096 52.037 -0.083 0.000 0.770 22 A CB -0.300 18.675 19.000 -0.041 0.000 1.008 22 A HN 0.501 nan 8.150 nan 0.000 0.497 23 Q N 0.508 120.259 119.800 -0.082 0.000 2.301 23 Q HA 0.509 4.850 4.340 0.001 0.000 0.267 23 Q C -2.567 173.456 176.000 0.038 0.000 1.035 23 Q CA -1.977 53.819 55.803 -0.011 0.000 0.856 23 Q CB 0.958 29.698 28.738 0.003 0.000 1.337 23 Q HN 0.498 nan 8.270 nan 0.000 0.450 24 P HA 0.160 nan 4.420 nan 0.000 0.271 24 P C 0.393 177.713 177.300 0.035 0.000 1.216 24 P CA 0.265 63.382 63.100 0.028 0.000 0.776 24 P CB 0.430 32.138 31.700 0.014 0.000 0.881 25 G N 1.974 110.787 108.800 0.023 0.000 2.258 25 G HA2 -0.305 3.656 3.960 0.001 0.000 0.274 25 G HA3 -0.305 3.656 3.960 0.001 0.000 0.274 25 G C -0.026 174.860 174.900 -0.023 0.000 1.021 25 G CA -0.387 44.710 45.100 -0.005 0.000 0.798 25 G HN 0.532 nan 8.290 nan 0.000 0.507 26 F N 0.815 120.693 119.950 -0.119 0.000 2.543 26 F HA 0.441 4.969 4.527 0.001 0.000 0.375 26 F C 1.185 176.861 175.800 -0.207 0.000 1.075 26 F CA 0.269 58.154 58.000 -0.191 0.000 1.225 26 F CB 0.889 39.741 39.000 -0.248 0.000 1.099 26 F HN 0.187 nan 8.300 nan 0.000 0.561 27 A N 4.566 126.838 122.820 -0.914 0.000 2.348 27 A HA 0.610 4.931 4.320 0.001 0.000 0.224 27 A C 0.961 178.155 177.584 -0.650 0.000 1.227 27 A CA 0.477 52.163 52.037 -0.584 0.000 0.885 27 A CB -0.955 17.807 19.000 -0.396 0.000 0.933 27 A HN 1.599 nan 8.150 nan 0.000 0.506 28 G N -2.458 105.635 108.800 -1.178 0.000 2.409 28 G HA2 0.481 4.441 3.960 0.001 0.000 0.421 28 G HA3 0.481 4.441 3.960 0.001 0.000 0.421 28 G C 0.127 174.676 174.900 -0.585 0.000 1.259 28 G CA -0.280 44.399 45.100 -0.700 0.000 1.011 28 G HN 1.960 nan 8.290 nan 0.000 0.497 29 G N -2.761 106.040 108.800 0.002 0.000 2.364 29 G HA2 0.742 4.703 3.960 0.001 0.000 0.286 29 G HA3 0.742 4.703 3.960 0.001 0.000 0.286 29 G C -0.981 174.114 174.900 0.326 0.000 1.241 29 G CA 0.889 46.111 45.100 0.203 0.000 0.887 29 G HN 1.599 nan 8.290 nan 0.000 0.484 30 T N 0.697 115.452 114.554 0.335 0.000 2.848 30 T HA 0.616 4.966 4.350 0.001 0.000 0.285 30 T C -0.961 173.868 174.700 0.216 0.000 0.995 30 T CA -0.333 61.904 62.100 0.229 0.000 0.970 30 T CB 1.629 70.598 68.868 0.168 0.000 0.976 30 T HN 0.357 nan 8.240 nan 0.000 0.441 31 L N 4.054 125.347 121.223 0.116 0.000 2.325 31 L HA 0.581 4.921 4.340 0.001 0.000 0.279 31 L C 0.145 177.056 176.870 0.069 0.000 1.054 31 L CA -0.391 54.457 54.840 0.014 0.000 0.804 31 L CB 0.646 42.670 42.059 -0.058 0.000 1.200 31 L HN 0.835 nan 8.230 nan 0.000 0.436 32 H N -0.291 118.783 119.070 0.007 0.000 2.895 32 H HA 0.695 5.251 4.556 0.001 0.000 0.373 32 H C -0.028 175.280 175.328 -0.033 0.000 1.174 32 H CA -1.257 54.790 56.048 -0.002 0.000 1.144 32 H CB 0.873 30.644 29.762 0.014 0.000 1.793 32 H HN 0.771 nan 8.280 nan 0.000 0.551 33 C N 1.081 120.423 119.300 0.071 0.000 2.590 33 C HA 0.460 4.921 4.460 0.001 0.000 0.354 33 C C 0.990 176.032 174.990 0.088 0.000 1.622 33 C CA -0.809 58.194 59.018 -0.025 0.000 2.050 33 C CB 0.266 27.975 27.740 -0.052 0.000 1.960 33 C HN 0.998 nan 8.230 nan 0.000 0.550 34 K N -0.518 119.901 120.400 0.031 0.000 2.387 34 K HA 0.194 4.515 4.320 0.001 0.000 0.198 34 K C -0.011 176.626 176.600 0.063 0.000 1.022 34 K CA -0.183 56.147 56.287 0.072 0.000 1.128 34 K CB -0.126 32.412 32.500 0.064 0.000 0.853 34 K HN 0.619 nan 8.250 nan 0.000 0.523 35 C N 1.410 120.739 119.300 0.049 0.000 2.648 35 C HA 0.049 4.510 4.460 0.001 0.000 0.415 35 C C 2.046 177.058 174.990 0.036 0.000 1.366 35 C CA -0.272 58.768 59.018 0.036 0.000 1.756 35 C CB 0.488 28.244 27.740 0.026 0.000 2.549 35 C HN 0.506 nan 8.230 nan 0.000 0.597 36 S N 1.747 117.463 115.700 0.027 0.000 2.353 36 S HA -0.136 4.335 4.470 0.001 0.000 0.222 36 S C 1.099 175.703 174.600 0.007 0.000 1.035 36 S CA 1.658 59.868 58.200 0.017 0.000 1.025 36 S CB -0.188 63.021 63.200 0.014 0.000 0.902 36 S HN 0.931 nan 8.310 nan 0.000 0.440 37 T N 2.074 116.633 114.554 0.008 0.000 2.767 37 T HA 0.265 4.616 4.350 0.001 0.000 0.288 37 T C -0.421 174.283 174.700 0.006 0.000 0.963 37 T CA -0.587 61.515 62.100 0.004 0.000 1.019 37 T CB -0.137 68.734 68.868 0.005 0.000 0.923 37 T HN 0.292 nan 8.240 nan 0.000 0.468 38 N N 3.321 122.022 118.700 0.002 0.000 2.667 38 N HA -0.097 4.643 4.740 0.001 0.000 0.263 38 N C -2.748 172.770 175.510 0.012 0.000 1.038 38 N CA 0.226 53.279 53.050 0.005 0.000 0.749 38 N CB -1.031 37.459 38.487 0.006 0.000 0.892 38 N HN 0.549 nan 8.380 nan 0.000 0.546 39 P HA 0.074 nan 4.420 nan 0.000 0.269 39 P C 0.362 177.686 177.300 0.040 0.000 1.209 39 P CA -0.419 62.703 63.100 0.037 0.000 0.776 39 P CB 0.660 32.395 31.700 0.057 0.000 0.876 40 V N 4.387 124.326 119.914 0.040 0.000 2.788 40 V HA -0.007 4.114 4.120 0.001 0.000 0.307 40 V C 1.039 177.174 176.094 0.068 0.000 1.069 40 V CA 0.614 62.941 62.300 0.045 0.000 1.173 40 V CB -0.575 31.270 31.823 0.036 0.000 0.925 40 V HN 0.482 nan 8.190 nan 0.000 0.492 41 R N 2.893 123.430 120.500 0.063 0.000 2.514 41 R HA 0.664 5.005 4.340 0.001 0.000 0.296 41 R C -1.319 175.011 176.300 0.050 0.000 1.012 41 R CA -0.581 55.563 56.100 0.074 0.000 0.897 41 R CB 2.214 32.551 30.300 0.062 0.000 1.184 41 R HN 0.571 nan 8.270 nan 0.000 0.440 42 V N 1.117 121.060 119.914 0.049 0.000 2.656 42 V HA 0.818 4.939 4.120 0.001 0.000 0.307 42 V C -0.739 175.372 176.094 0.028 0.000 1.051 42 V CA -0.537 61.770 62.300 0.012 0.000 0.893 42 V CB 1.772 33.578 31.823 -0.028 0.000 0.999 42 V HN 0.881 nan 8.190 nan 0.000 0.426 43 A N 5.655 128.480 122.820 0.008 0.000 2.301 43 A HA 0.754 5.074 4.320 0.001 0.000 0.298 43 A C -0.503 177.105 177.584 0.041 0.000 1.185 43 A CA -0.458 51.602 52.037 0.039 0.000 0.830 43 A CB 1.119 20.127 19.000 0.012 0.000 1.112 43 A HN 1.322 nan 8.150 nan 0.000 0.508 44 V N 4.452 124.447 119.914 0.134 0.000 2.293 44 V HA 0.277 4.397 4.120 0.001 0.000 0.275 44 V C 0.514 176.696 176.094 0.147 0.000 1.021 44 V CA -0.382 62.020 62.300 0.170 0.000 0.815 44 V CB 0.742 32.742 31.823 0.296 0.000 1.025 44 V HN 0.934 nan 8.190 nan 0.000 0.448 45 R N 3.174 123.699 120.500 0.042 0.000 3.351 45 R HA 0.692 5.032 4.340 0.001 0.000 0.296 45 R C 0.136 176.410 176.300 -0.044 0.000 1.427 45 R CA 0.067 56.151 56.100 -0.026 0.000 1.257 45 R CB 0.596 30.873 30.300 -0.038 0.000 1.378 45 R HN 0.723 nan 8.270 nan 0.000 0.610 46 A N 0.346 123.156 122.820 -0.017 0.000 2.597 46 A HA 0.235 4.555 4.320 0.001 0.000 0.292 46 A C -1.416 176.199 177.584 0.051 0.000 1.057 46 A CA -0.910 51.116 52.037 -0.019 0.000 0.674 46 A CB 1.124 20.129 19.000 0.008 0.000 1.278 46 A HN 0.196 nan 8.150 nan 0.000 0.416 47 Q N 0.826 120.656 119.800 0.050 0.000 2.386 47 Q HA 0.438 4.778 4.340 0.001 0.000 0.282 47 Q C 0.618 176.731 176.000 0.187 0.000 1.050 47 Q CA 1.292 57.194 55.803 0.164 0.000 0.918 47 Q CB 0.438 29.247 28.738 0.118 0.000 1.266 47 Q HN 1.051 nan 8.270 nan 0.000 0.423 48 T N 0.242 114.953 114.554 0.262 0.000 2.927 48 T HA 0.854 5.205 4.350 0.001 0.000 0.281 48 T C -0.372 174.367 174.700 0.066 0.000 0.998 48 T CA -0.428 61.776 62.100 0.173 0.000 1.019 48 T CB 1.522 70.514 68.868 0.206 0.000 1.061 48 T HN 0.701 nan 8.240 nan 0.000 0.518 49 A N -0.181 122.641 122.820 0.003 0.000 2.387 49 A HA 0.703 5.024 4.320 0.001 0.000 0.303 49 A C -0.150 177.424 177.584 -0.017 0.000 1.145 49 A CA -1.007 50.958 52.037 -0.121 0.000 0.801 49 A CB 0.020 18.825 19.000 -0.325 0.000 1.342 49 A HN 1.195 nan 8.150 nan 0.000 0.440 50 H N -1.230 117.922 119.070 0.137 0.000 2.791 50 H HA -0.170 4.386 4.556 0.001 0.000 0.302 50 H C 0.251 175.698 175.328 0.198 0.000 1.198 50 H CA 0.675 56.849 56.048 0.210 0.000 1.145 50 H CB -1.343 28.580 29.762 0.269 0.000 1.385 50 H HN 0.649 nan 8.280 nan 0.000 0.409 51 N N 2.219 121.004 118.700 0.142 0.000 2.458 51 N HA 0.028 4.769 4.740 0.001 0.000 0.258 51 N C -0.010 175.475 175.510 -0.041 0.000 1.219 51 N CA 0.689 53.743 53.050 0.007 0.000 0.902 51 N CB 0.475 38.948 38.487 -0.023 0.000 1.076 51 N HN 0.626 nan 8.380 nan 0.000 0.455 52 H N -0.650 118.285 119.070 -0.224 0.000 2.981 52 H HA 0.421 4.978 4.556 0.001 0.000 0.327 52 H C -1.146 174.049 175.328 -0.222 0.000 1.342 52 H CA -0.972 54.831 56.048 -0.407 0.000 1.123 52 H CB 0.032 29.225 29.762 -0.949 0.000 1.851 52 H HN 0.201 nan 8.280 nan 0.000 0.531 53 V N -0.897 118.954 119.914 -0.106 0.000 2.539 53 V HA 0.576 4.697 4.120 0.001 0.000 0.292 53 V C 0.153 176.444 176.094 0.329 0.000 1.045 53 V CA -0.637 61.666 62.300 0.005 0.000 0.945 53 V CB 0.776 32.537 31.823 -0.104 0.000 0.993 53 V HN 0.830 nan 8.190 nan 0.000 0.464 54 C N 3.708 123.253 119.300 0.407 0.000 2.482 54 C HA 0.809 5.269 4.460 0.001 0.000 0.317 54 C C 1.361 176.515 174.990 0.274 0.000 1.197 54 C CA 0.396 59.684 59.018 0.451 0.000 1.432 54 C CB 0.981 28.927 27.740 0.343 0.000 2.062 54 C HN 1.234 nan 8.230 nan 0.000 0.471 55 G N 2.513 111.418 108.800 0.176 0.000 2.838 55 G HA2 0.073 4.034 3.960 0.001 0.000 0.210 55 G HA3 0.073 4.034 3.960 0.001 0.000 0.210 55 G C 0.826 175.668 174.900 -0.098 0.000 1.153 55 G CA 0.301 45.261 45.100 -0.233 0.000 0.778 55 G HN 0.926 nan 8.290 nan 0.000 0.539 56 C N 2.550 121.860 119.300 0.017 0.000 2.431 56 C HA 0.149 4.610 4.460 0.001 0.000 0.397 56 C C 2.708 177.623 174.990 -0.125 0.000 1.436 56 C CA 1.142 60.088 59.018 -0.121 0.000 1.596 56 C CB 0.165 27.744 27.740 -0.267 0.000 2.550 56 C HN 0.595 nan 8.230 nan 0.000 0.596 57 T N 1.853 116.330 114.554 -0.128 0.000 2.867 57 T HA -0.126 4.225 4.350 0.001 0.000 0.268 57 T C 1.435 176.084 174.700 -0.085 0.000 1.057 57 T CA 1.447 63.484 62.100 -0.105 0.000 1.136 57 T CB -0.195 68.622 68.868 -0.085 0.000 0.874 57 T HN 0.834 nan 8.240 nan 0.000 0.466 58 K N 0.070 120.414 120.400 -0.092 0.000 2.439 58 K HA 0.186 4.506 4.320 0.001 0.000 0.197 58 K C 0.499 177.102 176.600 0.005 0.000 1.041 58 K CA -0.036 56.225 56.287 -0.043 0.000 0.970 58 K CB -0.260 32.197 32.500 -0.072 0.000 0.773 58 K HN 0.360 nan 8.250 nan 0.000 0.479 59 C N 0.925 120.198 119.300 -0.044 0.000 2.388 59 C HA 0.225 4.686 4.460 0.001 0.000 0.362 59 C C -0.054 174.863 174.990 -0.122 0.000 1.266 59 C CA -1.433 57.573 59.018 -0.020 0.000 2.028 59 C CB -0.461 27.282 27.740 0.006 0.000 2.440 59 C HN 0.500 nan 8.230 nan 0.000 0.547 60 W N 4.670 125.726 121.300 -0.407 0.000 2.253 60 W HA 0.430 5.091 4.660 0.001 0.000 0.322 60 W C -0.239 176.043 176.519 -0.394 0.000 1.342 60 W CA 0.106 57.091 57.345 -0.600 0.000 1.218 60 W CB 0.361 29.252 29.460 -0.947 0.000 1.205 60 W HN 0.570 nan 8.180 nan 0.000 0.551 61 K N 7.729 127.330 120.400 -1.331 0.000 2.422 61 K HA 0.424 4.744 4.320 0.001 0.000 0.251 61 K C -2.381 173.297 176.600 -1.536 0.000 0.933 61 K CA -1.954 53.672 56.287 -1.102 0.000 0.798 61 K CB 1.844 34.025 32.500 -0.533 0.000 1.238 61 K HN 0.194 nan 8.250 nan 0.000 0.428 62 P HA -0.049 nan 4.420 nan 0.000 0.272 62 P C -0.849 176.184 177.300 -0.445 0.000 1.230 62 P CA -0.260 62.385 63.100 -0.759 0.000 0.788 62 P CB 0.402 31.832 31.700 -0.451 0.000 0.949 63 E N 0.392 120.444 120.200 -0.246 0.000 2.414 63 E HA 0.285 4.635 4.350 0.001 0.000 0.263 63 E C 0.994 177.499 176.600 -0.159 0.000 1.000 63 E CA 0.175 56.473 56.400 -0.170 0.000 0.914 63 E CB -0.521 29.130 29.700 -0.080 0.000 0.948 63 E HN 0.767 nan 8.360 nan 0.000 0.444 64 G N 2.538 111.253 108.800 -0.142 0.000 2.420 64 G HA2 -0.312 3.648 3.960 0.001 0.000 0.221 64 G HA3 -0.312 3.648 3.960 0.001 0.000 0.221 64 G C 0.428 175.246 174.900 -0.137 0.000 1.117 64 G CA -0.093 44.933 45.100 -0.122 0.000 0.657 64 G HN 1.200 nan 8.290 nan 0.000 0.512 65 A N 0.588 123.290 122.820 -0.197 0.000 2.440 65 A HA 0.661 4.981 4.320 0.001 0.000 0.251 65 A C 1.460 178.977 177.584 -0.112 0.000 1.089 65 A CA 0.435 52.373 52.037 -0.165 0.000 0.779 65 A CB 0.109 18.944 19.000 -0.274 0.000 1.022 65 A HN 1.489 nan 8.150 nan 0.000 0.492 66 I N -1.341 119.218 120.570 -0.020 0.000 3.419 66 I HA 0.364 4.535 4.170 0.001 0.000 0.286 66 I C -0.329 175.684 176.117 -0.173 0.000 1.268 66 I CA 0.297 61.551 61.300 -0.076 0.000 1.414 66 I CB -0.087 37.892 38.000 -0.035 0.000 1.074 66 I HN 0.323 nan 8.210 nan 0.000 0.457 67 F N 0.366 120.310 119.950 -0.011 0.000 2.561 67 F HA 0.617 5.144 4.527 0.001 0.000 0.321 67 F C 0.477 176.319 175.800 0.070 0.000 1.065 67 F CA -0.920 57.097 58.000 0.028 0.000 0.934 67 F CB 1.826 40.854 39.000 0.048 0.000 1.215 67 F HN -0.205 nan 8.300 nan 0.000 0.471 68 S N 0.970 116.787 115.700 0.194 0.000 2.608 68 S HA 0.380 4.850 4.470 0.001 0.000 0.291 68 S C -0.954 173.625 174.600 -0.035 0.000 1.146 68 S CA -0.518 57.731 58.200 0.081 0.000 1.043 68 S CB 1.240 64.475 63.200 0.059 0.000 1.037 68 S HN 0.694 nan 8.310 nan 0.000 0.520 69 Q N 2.786 122.463 119.800 -0.205 0.000 2.341 69 Q HA 0.627 4.968 4.340 0.001 0.000 0.268 69 Q C -1.734 174.238 176.000 -0.046 0.000 1.013 69 Q CA -0.529 55.095 55.803 -0.299 0.000 0.798 69 Q CB 1.567 29.934 28.738 -0.620 0.000 1.253 69 Q HN 0.543 nan 8.270 nan 0.000 0.457 70 V N 2.867 122.634 119.914 -0.245 0.000 2.709 70 V HA 0.936 5.056 4.120 0.001 0.000 0.308 70 V C -1.405 174.508 176.094 -0.301 0.000 1.062 70 V CA -0.244 61.894 62.300 -0.269 0.000 0.901 70 V CB 1.791 33.500 31.823 -0.191 0.000 1.003 70 V HN 0.882 nan 8.190 nan 0.000 0.425 71 A N 4.943 127.659 122.820 -0.173 0.000 2.387 71 A HA 0.942 5.263 4.320 0.001 0.000 0.303 71 A C -1.263 176.221 177.584 -0.167 0.000 1.145 71 A CA -0.661 51.320 52.037 -0.093 0.000 0.801 71 A CB 2.178 21.135 19.000 -0.070 0.000 1.342 71 A HN 1.023 nan 8.150 nan 0.000 0.440 72 V N 0.236 120.057 119.914 -0.154 0.000 2.495 72 V HA 0.646 4.766 4.120 0.001 0.000 0.298 72 V C -0.803 175.221 176.094 -0.116 0.000 1.031 72 V CA -0.351 61.769 62.300 -0.300 0.000 0.871 72 V CB 1.537 33.185 31.823 -0.291 0.000 0.988 72 V HN 0.895 nan 8.190 nan 0.000 0.432 73 V N 4.627 124.465 119.914 -0.125 0.000 2.876 73 V HA 0.828 4.949 4.120 0.001 0.000 0.312 73 V C 0.435 176.496 176.094 -0.055 0.000 1.085 73 V CA -0.055 62.223 62.300 -0.036 0.000 0.945 73 V CB 2.269 34.100 31.823 0.013 0.000 1.017 73 V HN 0.966 nan 8.190 nan 0.000 0.428 74 G N 4.074 112.858 108.800 -0.027 0.000 2.398 74 G HA2 0.238 4.199 3.960 0.001 0.000 0.246 74 G HA3 0.238 4.199 3.960 0.001 0.000 0.246 74 G C 0.824 175.688 174.900 -0.059 0.000 1.289 74 G CA 0.180 45.257 45.100 -0.039 0.000 0.869 74 G HN 1.111 nan 8.290 nan 0.000 0.543 75 R N 1.203 121.651 120.500 -0.087 0.000 2.159 75 R HA -0.105 4.236 4.340 0.001 0.000 0.237 75 R C 0.820 177.065 176.300 -0.091 0.000 1.131 75 R CA 1.688 57.727 56.100 -0.103 0.000 0.982 75 R CB -0.180 30.044 30.300 -0.127 0.000 0.868 75 R HN 0.405 nan 8.270 nan 0.000 0.453 76 D N 1.752 122.113 120.400 -0.065 0.000 2.218 76 D HA -0.078 4.563 4.640 0.001 0.000 0.204 76 D C 1.759 178.029 176.300 -0.051 0.000 0.976 76 D CA 1.599 55.569 54.000 -0.051 0.000 0.853 76 D CB -0.127 40.655 40.800 -0.031 0.000 0.939 76 D HN 0.479 nan 8.370 nan 0.000 0.481 77 A N 0.045 122.837 122.820 -0.046 0.000 2.209 77 A HA 0.005 4.326 4.320 0.001 0.000 0.212 77 A C 0.796 178.349 177.584 -0.052 0.000 1.158 77 A CA 0.154 52.169 52.037 -0.037 0.000 0.742 77 A CB -0.201 18.791 19.000 -0.013 0.000 0.790 77 A HN 0.180 nan 8.150 nan 0.000 0.472 78 L N 0.249 121.415 121.223 -0.095 0.000 2.296 78 L HA 0.611 4.952 4.340 0.001 0.000 0.286 78 L C -0.773 175.986 176.870 -0.184 0.000 1.023 78 L CA -0.159 54.590 54.840 -0.152 0.000 0.812 78 L CB 1.049 42.972 42.059 -0.226 0.000 1.223 78 L HN 0.323 nan 8.230 nan 0.000 0.421 79 E N 3.381 123.485 120.200 -0.160 0.000 2.292 79 E HA 0.421 4.772 4.350 0.001 0.000 0.272 79 E C -1.497 175.023 176.600 -0.134 0.000 0.881 79 E CA -0.715 55.599 56.400 -0.144 0.000 0.754 79 E CB 2.602 32.254 29.700 -0.079 0.000 1.201 79 E HN 0.466 nan 8.360 nan 0.000 0.425 80 V N 6.049 125.884 119.914 -0.131 0.000 2.488 80 V HA 0.082 4.202 4.120 0.001 0.000 0.277 80 V C 1.058 177.138 176.094 -0.024 0.000 1.046 80 V CA 0.273 62.539 62.300 -0.058 0.000 0.986 80 V CB 0.878 32.696 31.823 -0.009 0.000 0.989 80 V HN 0.756 nan 8.190 nan 0.000 0.475 81 L N 3.264 124.485 121.223 -0.004 0.000 2.388 81 L HA 0.387 4.728 4.340 0.001 0.000 0.209 81 L C 0.689 177.565 176.870 0.010 0.000 1.061 81 L CA 0.613 55.454 54.840 0.002 0.000 0.834 81 L CB 0.194 42.257 42.059 0.008 0.000 1.029 81 L HN 0.632 nan 8.230 nan 0.000 0.473 82 E N -1.110 119.102 120.200 0.019 0.000 2.413 82 E HA 0.426 4.777 4.350 0.001 0.000 0.277 82 E C -0.244 176.373 176.600 0.028 0.000 0.958 82 E CA -0.238 56.175 56.400 0.021 0.000 0.779 82 E CB 2.020 31.732 29.700 0.019 0.000 1.278 82 E HN 0.072 nan 8.360 nan 0.000 0.456 83 G N 0.887 109.702 108.800 0.025 0.000 2.198 83 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 83 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 83 G C 0.922 175.843 174.900 0.035 0.000 1.025 83 G CA 0.700 45.815 45.100 0.026 0.000 0.769 83 G HN 0.683 nan 8.290 nan 0.000 0.507 84 A N 0.656 123.499 122.820 0.039 0.000 1.927 84 A HA -0.113 4.207 4.320 0.001 0.000 0.220 84 A C 2.284 179.894 177.584 0.043 0.000 1.185 84 A CA 2.347 54.415 52.037 0.051 0.000 0.639 84 A CB -0.281 18.747 19.000 0.045 0.000 0.820 84 A HN 1.164 nan 8.150 nan 0.000 0.451 85 E N 0.834 121.052 120.200 0.029 0.000 2.333 85 E HA -0.185 4.166 4.350 0.001 0.000 0.198 85 E C 1.333 177.942 176.600 0.014 0.000 1.007 85 E CA 1.538 57.950 56.400 0.021 0.000 0.845 85 E CB -0.432 29.277 29.700 0.015 0.000 0.766 85 E HN 0.704 nan 8.360 nan 0.000 0.507 86 K N 0.281 120.690 120.400 0.015 0.000 2.361 86 K HA 0.217 4.537 4.320 0.001 0.000 0.196 86 K C 0.786 177.386 176.600 -0.001 0.000 1.039 86 K CA -0.020 56.271 56.287 0.006 0.000 1.001 86 K CB 0.295 32.800 32.500 0.008 0.000 0.795 86 K HN 0.112 nan 8.250 nan 0.000 0.495 87 L N 2.493 123.724 121.223 0.013 0.000 2.395 87 L HA 0.130 4.471 4.340 0.001 0.000 0.269 87 L C 0.332 177.186 176.870 -0.027 0.000 1.133 87 L CA -0.207 54.634 54.840 0.002 0.000 0.812 87 L CB 0.750 42.847 42.059 0.062 0.000 1.125 87 L HN 0.226 nan 8.230 nan 0.000 0.452 88 E N 2.470 122.619 120.200 -0.085 0.000 2.369 88 E HA 0.544 4.894 4.350 0.001 0.000 0.270 88 E C -1.183 175.262 176.600 -0.258 0.000 0.909 88 E CA -0.933 55.389 56.400 -0.130 0.000 0.775 88 E CB 2.304 31.942 29.700 -0.102 0.000 1.270 88 E HN 0.380 nan 8.360 nan 0.000 0.445 89 I N 2.650 123.032 120.570 -0.314 0.000 2.342 89 I HA 0.041 4.211 4.170 0.001 0.000 0.291 89 I C 1.155 177.106 176.117 -0.277 0.000 1.010 89 I CA -0.392 60.646 61.300 -0.437 0.000 1.308 89 I CB 1.600 39.335 38.000 -0.442 0.000 1.400 89 I HN 0.518 nan 8.210 nan 0.000 0.488 90 V N 4.956 124.701 119.914 -0.282 0.000 2.270 90 V HA -0.153 3.968 4.120 0.001 0.000 0.245 90 V C 0.672 176.688 176.094 -0.129 0.000 1.043 90 V CA 1.583 63.771 62.300 -0.187 0.000 1.014 90 V CB -0.566 31.146 31.823 -0.184 0.000 0.645 90 V HN 0.876 nan 8.190 nan 0.000 0.447 91 N N -1.310 117.309 118.700 -0.135 0.000 2.572 91 N HA 0.409 5.150 4.740 0.001 0.000 0.287 91 N C 0.037 175.487 175.510 -0.099 0.000 1.136 91 N CA 0.323 53.316 53.050 -0.094 0.000 0.900 91 N CB 1.694 40.141 38.487 -0.067 0.000 1.484 91 N HN 0.075 nan 8.380 nan 0.000 0.526 92 A N 2.678 125.446 122.820 -0.087 0.000 2.167 92 A HA 0.052 4.372 4.320 0.001 0.000 0.214 92 A C 1.154 178.716 177.584 -0.038 0.000 1.151 92 A CA 0.793 52.786 52.037 -0.072 0.000 0.735 92 A CB -0.006 18.956 19.000 -0.063 0.000 0.802 92 A HN 0.689 nan 8.150 nan 0.000 0.467 93 E N 0.205 120.385 120.200 -0.033 0.000 2.489 93 E HA 0.199 4.549 4.350 0.001 0.000 0.193 93 E C 0.709 177.302 176.600 -0.011 0.000 1.057 93 E CA 0.403 56.794 56.400 -0.015 0.000 0.866 93 E CB -0.031 29.661 29.700 -0.013 0.000 0.916 93 E HN 0.557 nan 8.360 nan 0.000 0.500 94 A N 2.294 125.098 122.820 -0.026 0.000 2.371 94 A HA 0.276 4.596 4.320 0.001 0.000 0.257 94 A C -1.516 176.064 177.584 -0.008 0.000 1.089 94 A CA -1.112 50.910 52.037 -0.024 0.000 0.794 94 A CB 0.297 19.267 19.000 -0.050 0.000 1.029 94 A HN -0.161 nan 8.150 nan 0.000 0.488 95 P HA -0.082 nan 4.420 nan 0.000 0.217 95 P C -0.132 177.127 177.300 -0.068 0.000 1.148 95 P CA 1.176 64.303 63.100 0.045 0.000 0.828 95 P CB -0.012 31.798 31.700 0.183 0.000 0.783 96 I N -0.115 120.401 120.570 -0.090 0.000 2.330 96 I HA 0.164 4.335 4.170 0.001 0.000 0.286 96 I C 0.128 176.199 176.117 -0.076 0.000 1.025 96 I CA -0.705 60.528 61.300 -0.112 0.000 1.197 96 I CB 0.980 38.848 38.000 -0.220 0.000 1.358 96 I HN -0.169 nan 8.210 nan 0.000 0.467 97 Q N 6.659 126.436 119.800 -0.039 0.000 2.293 97 Q HA 0.327 4.668 4.340 0.001 0.000 0.263 97 Q C -0.528 175.406 176.000 -0.111 0.000 1.002 97 Q CA -0.257 55.492 55.803 -0.089 0.000 0.910 97 Q CB 1.126 29.818 28.738 -0.075 0.000 1.185 97 Q HN 0.488 nan 8.270 nan 0.000 0.401 98 R N 2.678 123.047 120.500 -0.220 0.000 2.229 98 R HA 0.291 4.631 4.340 0.001 0.000 0.332 98 R C -0.554 175.467 176.300 -0.465 0.000 0.989 98 R CA -0.523 55.416 56.100 -0.269 0.000 0.842 98 R CB 1.010 31.162 30.300 -0.247 0.000 1.119 98 R HN 0.567 nan 8.270 nan 0.000 0.456 99 H N 3.445 122.211 119.070 -0.506 0.000 2.604 99 H HA 0.229 4.786 4.556 0.001 0.000 0.306 99 H C 0.060 175.131 175.328 -0.428 0.000 1.075 99 H CA -0.124 55.609 56.048 -0.525 0.000 1.357 99 H CB 1.702 30.917 29.762 -0.911 0.000 1.426 99 H HN 0.255 nan 8.280 nan 0.000 0.470 100 R N 3.035 123.375 120.500 -0.266 0.000 2.673 100 R HA 0.193 4.534 4.340 0.001 0.000 0.281 100 R C -0.989 175.235 176.300 -0.127 0.000 0.991 100 R CA -0.611 55.344 56.100 -0.243 0.000 0.896 100 R CB 1.880 31.965 30.300 -0.358 0.000 1.201 100 R HN 0.652 nan 8.270 nan 0.000 0.457 101 C N 5.701 124.943 119.300 -0.097 0.000 2.627 101 C HA 0.173 4.634 4.460 0.001 0.000 0.404 101 C C 2.017 176.982 174.990 -0.042 0.000 1.340 101 C CA -0.319 58.664 59.018 -0.058 0.000 1.758 101 C CB -0.343 27.365 27.740 -0.054 0.000 2.501 101 C HN 0.972 nan 8.230 nan 0.000 0.588 102 R N 3.147 123.628 120.500 -0.031 0.000 2.235 102 R HA -0.019 4.322 4.340 0.001 0.000 0.213 102 R C 0.824 177.120 176.300 -0.006 0.000 1.059 102 R CA 1.464 57.551 56.100 -0.021 0.000 0.997 102 R CB -0.142 30.145 30.300 -0.023 0.000 0.884 102 R HN 0.725 nan 8.270 nan 0.000 0.462 103 D N 1.088 121.486 120.400 -0.003 0.000 2.201 103 D HA -0.038 4.602 4.640 0.001 0.000 0.209 103 D C 1.848 178.156 176.300 0.014 0.000 0.961 103 D CA 1.429 55.432 54.000 0.005 0.000 0.861 103 D CB 0.212 41.016 40.800 0.006 0.000 0.997 103 D HN 0.489 nan 8.370 nan 0.000 0.486 104 C N -1.056 118.250 119.300 0.011 0.000 2.912 104 C HA 0.623 5.084 4.460 0.001 0.000 0.274 104 C C 1.866 176.884 174.990 0.046 0.000 1.248 104 C CA 0.324 59.358 59.018 0.028 0.000 1.694 104 C CB 0.136 27.888 27.740 0.020 0.000 2.024 104 C HN 0.393 nan 8.230 nan 0.000 0.605 105 G N 1.178 109.993 108.800 0.025 0.000 2.184 105 G HA2 -0.218 3.743 3.960 0.001 0.000 0.264 105 G HA3 -0.218 3.743 3.960 0.001 0.000 0.264 105 G C -0.020 174.879 174.900 -0.000 0.000 0.975 105 G CA 0.346 45.485 45.100 0.066 0.000 0.642 105 G HN 0.806 nan 8.290 nan 0.000 0.536 106 V N 1.734 121.521 119.914 -0.212 0.000 2.572 106 V HA 0.222 4.342 4.120 0.001 0.000 0.291 106 V C 0.922 176.727 176.094 -0.482 0.000 1.039 106 V CA -0.372 61.473 62.300 -0.758 0.000 1.055 106 V CB 0.811 32.192 31.823 -0.738 0.000 0.969 106 V HN 0.384 nan 8.190 nan 0.000 0.482 107 H N 5.656 124.241 119.070 -0.809 0.000 2.742 107 H HA 0.188 4.745 4.556 0.001 0.000 0.302 107 H C 0.381 175.601 175.328 -0.180 0.000 1.069 107 H CA -0.776 55.101 56.048 -0.286 0.000 1.446 107 H CB 1.291 31.050 29.762 -0.005 0.000 1.462 107 H HN 0.533 nan 8.280 nan 0.000 0.499 108 M N 3.345 122.944 119.600 -0.002 0.000 2.486 108 M HA 0.025 4.505 4.480 0.001 0.000 0.264 108 M C -0.176 176.261 176.300 0.230 0.000 1.125 108 M CA 0.893 56.237 55.300 0.073 0.000 1.144 108 M CB -0.242 32.410 32.600 0.087 0.000 1.353 108 M HN 0.584 nan 8.290 nan 0.000 0.466 109 Y N -2.924 117.401 120.300 0.042 0.000 2.702 109 Y HA 0.666 5.217 4.550 0.001 0.000 0.336 109 Y C -0.647 175.316 175.900 0.105 0.000 1.203 109 Y CA -1.884 56.235 58.100 0.032 0.000 1.072 109 Y CB 0.488 38.922 38.460 -0.043 0.000 1.327 109 Y HN -0.084 nan 8.280 nan 0.000 0.456 110 G N 1.572 110.505 108.800 0.222 0.000 2.513 110 G HA2 0.648 4.608 3.960 0.001 0.000 0.317 110 G HA3 0.648 4.608 3.960 0.001 0.000 0.317 110 G C -1.977 173.079 174.900 0.260 0.000 1.277 110 G CA -1.289 43.910 45.100 0.164 0.000 0.955 110 G HN 0.842 nan 8.290 nan 0.000 0.484 111 R N 2.229 122.850 120.500 0.203 0.000 2.561 111 R HA 0.551 4.892 4.340 0.001 0.000 0.297 111 R C -1.051 175.318 176.300 0.115 0.000 0.969 111 R CA -0.827 55.391 56.100 0.196 0.000 0.879 111 R CB 1.512 31.958 30.300 0.243 0.000 1.178 111 R HN 0.411 nan 8.270 nan 0.000 0.445 112 I N 3.800 124.419 120.570 0.082 0.000 2.297 112 I HA 0.134 4.305 4.170 0.001 0.000 0.291 112 I C 0.667 176.889 176.117 0.174 0.000 1.033 112 I CA 0.081 61.404 61.300 0.039 0.000 1.253 112 I CB 1.718 39.681 38.000 -0.060 0.000 1.396 112 I HN 0.732 nan 8.210 nan 0.000 0.476 113 E N 3.127 123.432 120.200 0.175 0.000 2.474 113 E HA 0.001 4.351 4.350 0.001 0.000 0.194 113 E C 0.244 176.986 176.600 0.237 0.000 1.041 113 E CA 0.090 56.627 56.400 0.228 0.000 0.874 113 E CB 0.142 29.932 29.700 0.151 0.000 0.914 113 E HN 0.455 nan 8.360 nan 0.000 0.498 114 N N 0.440 119.267 118.700 0.212 0.000 2.419 114 N HA 0.094 4.834 4.740 0.001 0.000 0.264 114 N C 0.219 175.743 175.510 0.023 0.000 1.031 114 N CA 0.002 53.124 53.050 0.120 0.000 0.951 114 N CB 0.677 39.253 38.487 0.148 0.000 1.101 114 N HN -0.101 nan 8.380 nan 0.000 0.488 115 R N 1.504 121.844 120.500 -0.266 0.000 2.280 115 R HA 0.009 4.349 4.340 0.001 0.000 0.207 115 R C -0.092 176.071 176.300 -0.228 0.000 1.043 115 R CA 0.889 56.573 56.100 -0.693 0.000 1.006 115 R CB 0.276 30.209 30.300 -0.611 0.000 0.885 115 R HN 0.627 nan 8.270 nan 0.000 0.467 116 D N -0.965 119.440 120.400 0.008 0.000 2.354 116 D HA -0.061 4.579 4.640 0.001 0.000 0.209 116 D C 0.350 176.827 176.300 0.294 0.000 1.015 116 D CA 0.279 54.374 54.000 0.158 0.000 0.867 116 D CB -0.023 40.842 40.800 0.108 0.000 0.933 116 D HN 0.200 nan 8.370 nan 0.000 0.520 117 H N 2.034 121.188 119.070 0.140 0.000 2.928 117 H HA 0.001 4.558 4.556 0.001 0.000 0.338 117 H C -1.477 173.772 175.328 -0.131 0.000 1.047 117 H CA -0.914 55.191 56.048 0.095 0.000 1.435 117 H CB 1.750 31.626 29.762 0.189 0.000 1.428 117 H HN -0.210 nan 8.280 nan 0.000 0.590 118 P HA -0.160 nan 4.420 nan 0.000 0.217 118 P C 0.476 177.574 177.300 -0.337 0.000 1.148 118 P CA 1.481 64.064 63.100 -0.861 0.000 0.828 118 P CB -0.040 31.274 31.700 -0.644 0.000 0.783 119 F N -4.036 116.104 119.950 0.317 0.000 2.647 119 F HA 0.201 4.728 4.527 0.001 0.000 0.300 119 F C 0.855 176.776 175.800 0.201 0.000 1.106 119 F CA -0.912 57.255 58.000 0.278 0.000 1.313 119 F CB -0.447 38.802 39.000 0.415 0.000 1.007 119 F HN -0.194 nan 8.300 nan 0.000 0.536 120 Y N 1.201 121.655 120.300 0.257 0.000 2.717 120 Y HA 0.291 4.841 4.550 0.001 0.000 0.330 120 Y C 1.272 177.254 175.900 0.138 0.000 1.217 120 Y CA 0.811 59.013 58.100 0.169 0.000 1.506 120 Y CB 0.487 39.038 38.460 0.150 0.000 1.268 120 Y HN 0.361 nan 8.280 nan 0.000 0.561 121 G N 4.256 112.585 108.800 -0.785 0.000 2.176 121 G HA2 -0.218 3.743 3.960 0.001 0.000 0.253 121 G HA3 -0.218 3.743 3.960 0.001 0.000 0.253 121 G C -0.842 173.959 174.900 -0.164 0.000 0.979 121 G CA 0.058 44.901 45.100 -0.428 0.000 0.641 121 G HN 0.517 nan 8.290 nan 0.000 0.530 122 L N 1.423 122.598 121.223 -0.080 0.000 2.305 122 L HA 0.588 4.929 4.340 0.001 0.000 0.284 122 L C -0.433 176.388 176.870 -0.082 0.000 1.013 122 L CA -1.058 53.745 54.840 -0.063 0.000 0.819 122 L CB 1.361 43.419 42.059 -0.002 0.000 1.227 122 L HN 0.003 nan 8.230 nan 0.000 0.417 123 D N 2.336 122.676 120.400 -0.101 0.000 2.255 123 D HA 0.389 5.029 4.640 0.001 0.000 0.249 123 D C -0.583 175.625 176.300 -0.154 0.000 1.078 123 D CA 0.191 54.180 54.000 -0.018 0.000 0.896 123 D CB 1.011 41.801 40.800 -0.016 0.000 1.194 123 D HN 0.082 nan 8.370 nan 0.000 0.429 124 F N 1.110 121.049 119.950 -0.018 0.000 2.420 124 F HA 0.428 4.955 4.527 0.001 0.000 0.342 124 F C 0.426 176.149 175.800 -0.128 0.000 1.113 124 F CA -0.580 57.368 58.000 -0.086 0.000 1.059 124 F CB 1.237 40.174 39.000 -0.105 0.000 1.128 124 F HN 0.005 nan 8.300 nan 0.000 0.475 125 V N -0.064 119.787 119.914 -0.104 0.000 3.147 125 V HA 0.539 4.660 4.120 0.001 0.000 0.306 125 V C -1.427 174.457 176.094 -0.350 0.000 1.209 125 V CA -1.101 61.084 62.300 -0.193 0.000 1.023 125 V CB 2.067 33.811 31.823 -0.132 0.000 1.059 125 V HN 0.702 nan 8.190 nan 0.000 0.435 126 H N 1.143 120.164 119.070 -0.081 0.000 2.697 126 H HA 0.441 4.997 4.556 0.001 0.000 0.270 126 H C 1.173 176.361 175.328 -0.234 0.000 1.188 126 H CA 0.247 56.242 56.048 -0.089 0.000 1.322 126 H CB 1.496 31.293 29.762 0.059 0.000 1.405 126 H HN 0.979 nan 8.280 nan 0.000 0.502 127 T N -0.976 113.387 114.554 -0.317 0.000 3.098 127 T HA -0.189 4.162 4.350 0.001 0.000 0.266 127 T C 1.512 175.958 174.700 -0.423 0.000 1.145 127 T CA 1.020 62.703 62.100 -0.694 0.000 1.092 127 T CB 0.024 68.175 68.868 -1.196 0.000 0.908 127 T HN 0.770 nan 8.240 nan 0.000 0.526 128 E N 1.373 121.489 120.200 -0.139 0.000 2.338 128 E HA -0.045 4.306 4.350 0.001 0.000 0.197 128 E C 1.847 178.418 176.600 -0.049 0.000 1.007 128 E CA 0.551 56.939 56.400 -0.021 0.000 0.849 128 E CB -0.642 29.141 29.700 0.138 0.000 0.774 128 E HN 0.533 nan 8.360 nan 0.000 0.506 129 L N 1.234 122.385 121.223 -0.120 0.000 2.478 129 L HA 0.064 4.405 4.340 0.001 0.000 0.223 129 L C 1.464 178.165 176.870 -0.282 0.000 1.140 129 L CA -0.038 54.658 54.840 -0.240 0.000 0.842 129 L CB -0.018 41.899 42.059 -0.237 0.000 0.953 129 L HN 0.005 nan 8.230 nan 0.000 0.452 130 S N -0.141 115.470 115.700 -0.149 0.000 2.513 130 S HA 0.068 4.539 4.470 0.001 0.000 0.276 130 S C 0.769 175.476 174.600 0.179 0.000 1.254 130 S CA -0.702 57.548 58.200 0.084 0.000 1.053 130 S CB 0.863 64.219 63.200 0.260 0.000 0.958 130 S HN 0.136 nan 8.310 nan 0.000 0.491 131 D N 2.925 123.484 120.400 0.264 0.000 2.347 131 D HA 0.055 4.695 4.640 0.001 0.000 0.215 131 D C -0.011 176.432 176.300 0.238 0.000 0.976 131 D CA 0.664 54.809 54.000 0.242 0.000 0.884 131 D CB 0.165 41.110 40.800 0.242 0.000 0.915 131 D HN 0.627 nan 8.370 nan 0.000 0.526 132 E N 1.109 121.508 120.200 0.331 0.000 2.301 132 E HA 0.198 4.549 4.350 0.001 0.000 0.275 132 E C -0.066 176.718 176.600 0.307 0.000 1.030 132 E CA -0.335 56.254 56.400 0.316 0.000 0.852 132 E CB 1.107 31.035 29.700 0.381 0.000 1.060 132 E HN -0.075 nan 8.360 nan 0.000 0.401 133 D N 0.233 120.721 120.400 0.146 0.000 2.432 133 D HA 0.476 5.117 4.640 0.001 0.000 0.258 133 D C 1.007 177.118 176.300 -0.315 0.000 1.146 133 D CA 0.152 54.163 54.000 0.018 0.000 1.015 133 D CB 1.475 42.287 40.800 0.019 0.000 1.107 133 D HN 0.570 nan 8.370 nan 0.000 0.529 134 G N -0.576 107.958 108.800 -0.444 0.000 2.201 134 G HA2 -0.213 3.747 3.960 0.001 0.000 0.212 134 G HA3 -0.213 3.747 3.960 0.001 0.000 0.212 134 G C -0.153 173.998 174.900 -1.248 0.000 0.994 134 G CA -0.416 44.220 45.100 -0.774 0.000 0.644 134 G HN 0.380 nan 8.290 nan 0.000 0.508 135 W N 1.960 122.636 121.300 -1.040 0.000 2.089 135 W HA 0.489 5.149 4.660 0.001 0.000 0.355 135 W C 1.384 177.719 176.519 -0.306 0.000 1.305 135 W CA 0.583 57.558 57.345 -0.616 0.000 1.281 135 W CB 0.438 29.711 29.460 -0.312 0.000 1.183 135 W HN 0.487 nan 8.180 nan 0.000 0.604 136 S N 1.609 117.377 115.700 0.113 0.000 2.580 136 S HA 0.690 5.160 4.470 0.001 0.000 0.274 136 S C -0.133 174.491 174.600 0.039 0.000 1.329 136 S CA -0.725 57.501 58.200 0.044 0.000 1.036 136 S CB 0.893 64.128 63.200 0.059 0.000 0.919 136 S HN 0.654 nan 8.310 nan 0.000 0.515 137 A N 3.810 126.638 122.820 0.014 0.000 2.286 137 A HA 0.709 5.029 4.320 0.001 0.000 0.286 137 A C -2.340 175.241 177.584 -0.004 0.000 1.097 137 A CA -2.075 49.964 52.037 0.002 0.000 0.821 137 A CB -0.269 18.730 19.000 -0.002 0.000 1.076 137 A HN 0.798 nan 8.150 nan 0.000 0.490 138 P HA 0.130 nan 4.420 nan 0.000 0.268 138 P C -0.375 176.909 177.300 -0.026 0.000 1.204 138 P CA 0.428 63.490 63.100 -0.063 0.000 0.768 138 P CB 0.957 32.592 31.700 -0.107 0.000 0.842 139 E N 1.440 121.625 120.200 -0.026 0.000 2.413 139 E HA 0.149 4.500 4.350 0.001 0.000 0.203 139 E C 0.158 176.897 176.600 0.233 0.000 0.957 139 E CA 0.371 56.846 56.400 0.125 0.000 0.950 139 E CB 0.164 30.033 29.700 0.282 0.000 0.957 139 E HN 0.575 nan 8.360 nan 0.000 0.497 140 F N -1.805 118.224 119.950 0.132 0.000 3.052 140 F HA 0.728 5.256 4.527 0.001 0.000 0.323 140 F C -1.730 174.132 175.800 0.103 0.000 1.178 140 F CA -1.747 56.321 58.000 0.113 0.000 0.892 140 F CB 0.758 39.901 39.000 0.238 0.000 1.416 140 F HN -0.288 nan 8.300 nan 0.000 0.488 141 A N 0.940 123.929 122.820 0.281 0.000 2.331 141 A HA 0.950 5.270 4.320 0.001 0.000 0.320 141 A C -0.898 176.972 177.584 0.476 0.000 1.138 141 A CA -0.206 51.952 52.037 0.203 0.000 0.790 141 A CB 0.747 19.736 19.000 -0.018 0.000 1.206 141 A HN 1.726 nan 8.150 nan 0.000 0.470 142 A N 0.849 123.960 122.820 0.486 0.000 2.354 142 A HA 0.791 5.112 4.320 0.001 0.000 0.321 142 A C -0.312 177.482 177.584 0.350 0.000 1.125 142 A CA -0.656 51.607 52.037 0.376 0.000 0.799 142 A CB -0.075 19.127 19.000 0.338 0.000 1.293 142 A HN 1.570 nan 8.150 nan 0.000 0.452 143 F N 0.158 120.264 119.950 0.259 0.000 3.004 143 F HA -0.210 4.318 4.527 0.002 0.000 0.264 143 F C 1.330 177.211 175.800 0.137 0.000 0.979 143 F CA 0.751 58.847 58.000 0.160 0.000 0.896 143 F CB -2.127 36.938 39.000 0.108 0.000 0.813 143 F HN 0.229 nan 8.300 nan 0.000 0.804 144 V N -0.359 119.714 119.914 0.265 0.000 2.358 144 V HA -0.282 3.839 4.120 0.001 0.000 0.246 144 V C 2.112 178.289 176.094 0.139 0.000 1.047 144 V CA 2.205 64.670 62.300 0.275 0.000 1.035 144 V CB -0.425 31.570 31.823 0.286 0.000 0.658 144 V HN 0.710 nan 8.190 nan 0.000 0.452 145 S N -0.399 115.376 115.700 0.125 0.000 2.447 145 S HA -0.148 4.322 4.470 0.001 0.000 0.233 145 S C 1.916 176.547 174.600 0.051 0.000 1.006 145 S CA 1.410 59.658 58.200 0.079 0.000 0.957 145 S CB -0.459 62.788 63.200 0.078 0.000 0.773 145 S HN 0.484 nan 8.310 nan 0.000 0.507 146 S N 2.326 118.070 115.700 0.074 0.000 2.469 146 S HA 0.038 4.508 4.470 0.001 0.000 0.238 146 S C 1.737 176.303 174.600 -0.055 0.000 0.998 146 S CA 1.117 59.336 58.200 0.031 0.000 0.957 146 S CB -0.783 62.463 63.200 0.077 0.000 0.764 146 S HN 0.845 nan 8.310 nan 0.000 0.514 147 I N -0.633 119.869 120.570 -0.113 0.000 2.493 147 I HA -0.108 4.062 4.170 0.001 0.000 0.254 147 I C 1.785 177.840 176.117 -0.102 0.000 1.160 147 I CA 1.256 62.447 61.300 -0.181 0.000 1.445 147 I CB -0.557 37.249 38.000 -0.323 0.000 1.086 147 I HN 0.153 nan 8.210 nan 0.000 0.433 148 I N 1.791 122.327 120.570 -0.055 0.000 2.248 148 I HA -0.278 3.892 4.170 0.001 0.000 0.248 148 I C 2.397 178.491 176.117 -0.038 0.000 1.107 148 I CA 1.731 63.011 61.300 -0.034 0.000 1.373 148 I CB -0.624 37.368 38.000 -0.013 0.000 1.055 148 I HN 0.325 nan 8.210 nan 0.000 0.418 149 E N 0.054 120.230 120.200 -0.041 0.000 2.418 149 E HA -0.082 4.269 4.350 0.001 0.000 0.197 149 E C 1.618 178.187 176.600 -0.052 0.000 1.026 149 E CA 0.525 56.901 56.400 -0.039 0.000 0.862 149 E CB 0.104 29.783 29.700 -0.036 0.000 0.799 149 E HN 0.296 nan 8.360 nan 0.000 0.518 150 S N -1.173 114.485 115.700 -0.069 0.000 2.568 150 S HA 0.225 4.696 4.470 0.001 0.000 0.232 150 S C 0.963 175.521 174.600 -0.069 0.000 0.975 150 S CA 0.421 58.574 58.200 -0.078 0.000 0.949 150 S CB 1.174 64.307 63.200 -0.112 0.000 0.829 150 S HN 0.471 nan 8.310 nan 0.000 0.479 151 G N 0.788 109.555 108.800 -0.055 0.000 2.218 151 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 151 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 151 G C 0.124 175.000 174.900 -0.040 0.000 0.994 151 G CA -0.208 44.866 45.100 -0.044 0.000 0.637 151 G HN 0.381 nan 8.290 nan 0.000 0.505 152 V N 1.823 121.709 119.914 -0.048 0.000 2.509 152 V HA 0.272 4.392 4.120 0.001 0.000 0.297 152 V C 0.850 176.933 176.094 -0.019 0.000 1.014 152 V CA 0.509 62.789 62.300 -0.034 0.000 1.127 152 V CB 0.977 32.776 31.823 -0.041 0.000 0.925 152 V HN 0.460 nan 8.190 nan 0.000 0.480 153 D N 7.863 128.256 120.400 -0.011 0.000 2.417 153 D HA 0.123 4.763 4.640 0.001 0.000 0.250 153 D C -1.060 175.241 176.300 0.001 0.000 1.166 153 D CA -1.203 52.794 54.000 -0.005 0.000 0.881 153 D CB 1.278 42.076 40.800 -0.003 0.000 1.164 153 D HN 0.298 nan 8.370 nan 0.000 0.467 154 P HA -0.222 nan 4.420 nan 0.000 0.218 154 P C 1.028 178.333 177.300 0.010 0.000 1.146 154 P CA 1.027 64.132 63.100 0.008 0.000 0.820 154 P CB -0.083 31.620 31.700 0.006 0.000 0.778 155 S N -0.493 115.211 115.700 0.007 0.000 2.453 155 S HA -0.047 4.423 4.470 0.001 0.000 0.231 155 S C 1.884 176.491 174.600 0.011 0.000 1.005 155 S CA 0.348 58.553 58.200 0.008 0.000 0.949 155 S CB -0.799 62.404 63.200 0.005 0.000 0.774 155 S HN 0.124 nan 8.310 nan 0.000 0.510 156 R N 0.103 120.612 120.500 0.014 0.000 2.307 156 R HA 0.266 4.607 4.340 0.001 0.000 0.199 156 R C 1.678 177.996 176.300 0.031 0.000 1.000 156 R CA 0.597 56.709 56.100 0.021 0.000 1.023 156 R CB -0.237 30.076 30.300 0.022 0.000 0.908 156 R HN 0.389 nan 8.270 nan 0.000 0.473 157 M N -0.050 119.567 119.600 0.029 0.000 2.349 157 M HA -0.077 4.404 4.480 0.001 0.000 0.266 157 M C 1.904 178.224 176.300 0.033 0.000 1.076 157 M CA 1.335 56.659 55.300 0.040 0.000 1.126 157 M CB -0.432 32.191 32.600 0.038 0.000 1.392 157 M HN 0.184 nan 8.290 nan 0.000 0.440 158 E N 0.318 120.529 120.200 0.018 0.000 2.107 158 E HA -0.088 4.262 4.350 0.001 0.000 0.191 158 E C 1.959 178.559 176.600 -0.000 0.000 0.982 158 E CA 1.104 57.506 56.400 0.004 0.000 0.809 158 E CB 0.236 29.934 29.700 -0.003 0.000 0.756 158 E HN 0.409 nan 8.360 nan 0.000 0.459 159 A N 0.989 123.815 122.820 0.009 0.000 1.897 159 A HA -0.089 4.232 4.320 0.001 0.000 0.215 159 A C 2.108 179.704 177.584 0.020 0.000 1.181 159 A CA 0.807 52.851 52.037 0.011 0.000 0.620 159 A CB -0.507 18.506 19.000 0.021 0.000 0.821 159 A HN 0.261 nan 8.150 nan 0.000 0.443 160 I N -0.584 120.011 120.570 0.042 0.000 2.151 160 I HA -0.327 3.844 4.170 0.001 0.000 0.243 160 I C 2.786 178.923 176.117 0.033 0.000 1.080 160 I CA 1.634 62.975 61.300 0.067 0.000 1.339 160 I CB -0.391 37.691 38.000 0.138 0.000 1.039 160 I HN 0.298 nan 8.210 nan 0.000 0.409 161 R N 0.606 121.122 120.500 0.027 0.000 2.091 161 R HA -0.163 4.178 4.340 0.001 0.000 0.238 161 R C 2.448 178.723 176.300 -0.041 0.000 1.136 161 R CA 1.540 57.633 56.100 -0.011 0.000 0.959 161 R CB -0.487 29.807 30.300 -0.010 0.000 0.856 161 R HN 0.412 nan 8.270 nan 0.000 0.437 162 A N 1.146 123.944 122.820 -0.037 0.000 1.877 162 A HA -0.207 4.114 4.320 0.001 0.000 0.216 162 A C 2.135 179.697 177.584 -0.036 0.000 1.186 162 A CA 1.537 53.542 52.037 -0.054 0.000 0.620 162 A CB -0.409 18.545 19.000 -0.078 0.000 0.822 162 A HN 0.175 nan 8.150 nan 0.000 0.443 163 R N -0.087 120.402 120.500 -0.018 0.000 2.091 163 R HA -0.061 4.279 4.340 0.001 0.000 0.238 163 R C 1.926 178.196 176.300 -0.051 0.000 1.136 163 R CA 1.668 57.761 56.100 -0.012 0.000 0.959 163 R CB -0.743 29.553 30.300 -0.007 0.000 0.856 163 R HN 0.499 nan 8.270 nan 0.000 0.437 164 L N 0.221 121.390 121.223 -0.090 0.000 1.970 164 L HA -0.239 4.101 4.340 0.001 0.000 0.212 164 L C 2.683 179.497 176.870 -0.093 0.000 1.071 164 L CA 2.068 56.826 54.840 -0.137 0.000 0.751 164 L CB -0.482 41.464 42.059 -0.190 0.000 0.889 164 L HN 0.260 nan 8.230 nan 0.000 0.432 165 R N -0.085 120.369 120.500 -0.078 0.000 2.113 165 R HA -0.239 4.101 4.340 0.001 0.000 0.244 165 R C 2.115 178.399 176.300 -0.027 0.000 1.142 165 R CA 1.852 57.919 56.100 -0.055 0.000 0.953 165 R CB -0.602 29.665 30.300 -0.056 0.000 0.860 165 R HN 0.486 nan 8.270 nan 0.000 0.438 166 E N 0.809 121.002 120.200 -0.011 0.000 2.114 166 E HA -0.206 4.145 4.350 0.001 0.000 0.199 166 E C 1.801 178.402 176.600 0.001 0.000 1.008 166 E CA 1.255 57.665 56.400 0.018 0.000 0.810 166 E CB -0.185 29.546 29.700 0.051 0.000 0.739 166 E HN 0.331 nan 8.360 nan 0.000 0.456 167 L N -0.528 120.682 121.223 -0.021 0.000 2.610 167 L HA 0.071 4.411 4.340 0.001 0.000 0.232 167 L C 1.402 178.259 176.870 -0.021 0.000 1.149 167 L CA 0.383 55.208 54.840 -0.026 0.000 0.872 167 L CB -0.138 41.891 42.059 -0.049 0.000 0.992 167 L HN 0.338 nan 8.230 nan 0.000 0.447 168 G N 0.535 109.326 108.800 -0.015 0.000 2.143 168 G HA2 -0.284 3.676 3.960 0.001 0.000 0.249 168 G HA3 -0.284 3.676 3.960 0.001 0.000 0.249 168 G C 0.126 175.029 174.900 0.005 0.000 0.981 168 G CA -0.176 44.924 45.100 -0.001 0.000 0.665 168 G HN 0.275 nan 8.290 nan 0.000 0.528 169 L N 0.951 122.158 121.223 -0.026 0.000 2.321 169 L HA 0.492 4.833 4.340 0.001 0.000 0.272 169 L C 0.343 177.178 176.870 -0.058 0.000 1.050 169 L CA -0.927 53.900 54.840 -0.023 0.000 0.893 169 L CB 1.300 43.310 42.059 -0.083 0.000 1.272 169 L HN 0.108 nan 8.230 nan 0.000 0.435 170 E N 6.414 126.588 120.200 -0.044 0.000 2.351 170 E HA 0.130 4.481 4.350 0.001 0.000 0.266 170 E C -2.236 174.076 176.600 -0.482 0.000 1.031 170 E CA -1.827 54.429 56.400 -0.240 0.000 0.911 170 E CB 0.636 30.191 29.700 -0.242 0.000 0.986 170 E HN 0.152 nan 8.360 nan 0.000 0.446 171 P HA 0.014 nan 4.420 nan 0.000 0.271 171 P C -1.168 175.761 177.300 -0.618 0.000 1.226 171 P CA 0.323 63.217 63.100 -0.344 0.000 0.765 171 P CB 0.096 31.705 31.700 -0.152 0.000 0.835 172 Y N 0.594 120.925 120.300 0.052 0.000 2.485 172 Y HA 0.236 4.786 4.550 0.000 0.000 0.345 172 Y C 1.439 177.320 175.900 -0.033 0.000 0.998 172 Y CA -0.704 57.379 58.100 -0.028 0.000 1.059 172 Y CB 1.533 39.926 38.460 -0.113 0.000 1.234 172 Y HN 0.260 nan 8.280 nan 0.000 0.461 173 D N 1.147 121.611 120.400 0.107 0.000 2.349 173 D HA 0.172 4.813 4.640 0.001 0.000 0.224 173 D C 0.600 176.838 176.300 -0.104 0.000 1.029 173 D CA 0.581 54.608 54.000 0.045 0.000 0.879 173 D CB 0.437 41.279 40.800 0.069 0.000 0.906 173 D HN 0.604 nan 8.370 nan 0.000 0.528 174 A N -0.402 122.252 122.820 -0.277 0.000 3.988 174 A HA 0.593 4.914 4.320 0.001 0.000 0.178 174 A C -0.195 176.918 177.584 -0.785 0.000 0.740 174 A CA -0.495 51.104 52.037 -0.729 0.000 0.806 174 A CB 0.130 18.942 19.000 -0.314 0.000 1.517 174 A HN 0.015 nan 8.150 nan 0.000 0.811 175 L N 0.784 121.686 121.223 -0.534 0.000 2.490 175 L HA 0.390 4.731 4.340 0.001 0.000 0.245 175 L C 1.102 177.595 176.870 -0.628 0.000 1.185 175 L CA -0.299 54.325 54.840 -0.360 0.000 0.813 175 L CB 0.733 42.699 42.059 -0.155 0.000 1.233 175 L HN 0.809 nan 8.230 nan 0.000 0.489 176 S N -0.731 114.360 115.700 -1.014 0.000 2.600 176 S HA 0.170 4.641 4.470 0.001 0.000 0.265 176 S C -1.998 172.057 174.600 -0.908 0.000 1.325 176 S CA -1.008 56.295 58.200 -1.495 0.000 1.002 176 S CB 0.727 62.952 63.200 -1.626 0.000 0.921 176 S HN 0.381 nan 8.310 nan 0.000 0.554 177 P HA 0.014 nan 4.420 nan 0.000 0.215 177 P C -1.546 175.574 177.300 -0.301 0.000 1.153 177 P CA 1.134 63.970 63.100 -0.440 0.000 0.853 177 P CB -1.257 30.250 31.700 -0.323 0.000 0.788 178 P HA -0.157 nan 4.420 nan 0.000 0.214 178 P C 1.646 178.834 177.300 -0.187 0.000 1.163 178 P CA 1.306 64.300 63.100 -0.178 0.000 0.889 178 P CB -0.502 31.124 31.700 -0.124 0.000 0.790 179 L N -2.231 118.843 121.223 -0.248 0.000 2.141 179 L HA -0.142 4.199 4.340 0.001 0.000 0.209 179 L C 2.402 179.186 176.870 -0.144 0.000 1.094 179 L CA 1.107 55.832 54.840 -0.192 0.000 0.763 179 L CB -0.575 41.391 42.059 -0.155 0.000 0.908 179 L HN 0.001 nan 8.230 nan 0.000 0.437 180 M N -1.000 118.487 119.600 -0.188 0.000 2.200 180 M HA -0.160 4.321 4.480 0.001 0.000 0.265 180 M C 1.780 178.012 176.300 -0.113 0.000 1.066 180 M CA 1.455 56.672 55.300 -0.139 0.000 1.127 180 M CB -1.053 31.439 32.600 -0.179 0.000 1.379 180 M HN 0.141 nan 8.290 nan 0.000 0.420 181 D N 0.822 121.147 120.400 -0.126 0.000 2.084 181 D HA -0.067 4.574 4.640 0.001 0.000 0.194 181 D C 2.053 178.305 176.300 -0.079 0.000 0.990 181 D CA 1.808 55.753 54.000 -0.092 0.000 0.826 181 D CB -0.267 40.480 40.800 -0.090 0.000 0.971 181 D HN 0.282 nan 8.370 nan 0.000 0.453 182 A N 0.692 123.455 122.820 -0.096 0.000 1.915 182 A HA -0.259 4.062 4.320 0.001 0.000 0.220 182 A C 2.379 179.901 177.584 -0.104 0.000 1.198 182 A CA 1.781 53.757 52.037 -0.102 0.000 0.647 182 A CB -1.005 17.908 19.000 -0.146 0.000 0.825 182 A HN 0.302 nan 8.150 nan 0.000 0.456 183 I N -0.583 119.913 120.570 -0.123 0.000 2.315 183 I HA -0.201 3.970 4.170 0.001 0.000 0.248 183 I C 2.911 179.011 176.117 -0.027 0.000 1.117 183 I CA 0.923 62.161 61.300 -0.104 0.000 1.404 183 I CB -0.344 37.607 38.000 -0.082 0.000 1.071 183 I HN 0.344 nan 8.210 nan 0.000 0.419 184 A N 0.413 123.215 122.820 -0.031 0.000 1.933 184 A HA -0.203 4.118 4.320 0.001 0.000 0.218 184 A C 2.396 179.977 177.584 -0.006 0.000 1.175 184 A CA 2.440 54.467 52.037 -0.017 0.000 0.628 184 A CB -1.074 17.909 19.000 -0.029 0.000 0.814 184 A HN 0.387 nan 8.150 nan 0.000 0.444 185 T N -1.539 113.010 114.554 -0.008 0.000 2.737 185 T HA -0.143 4.208 4.350 0.001 0.000 0.265 185 T C 1.846 176.556 174.700 0.017 0.000 1.038 185 T CA 1.771 63.869 62.100 -0.004 0.000 1.144 185 T CB -0.426 68.435 68.868 -0.012 0.000 0.866 185 T HN 0.798 nan 8.240 nan 0.000 0.434 186 H N 0.662 119.694 119.070 -0.064 0.000 2.352 186 H HA 0.025 4.581 4.556 0.001 0.000 0.299 186 H C 2.012 177.314 175.328 -0.043 0.000 1.097 186 H CA 1.512 57.526 56.048 -0.056 0.000 1.311 186 H CB -0.327 29.388 29.762 -0.077 0.000 1.377 186 H HN 0.307 nan 8.280 nan 0.000 0.504 187 I N -0.001 120.621 120.570 0.088 0.000 2.394 187 I HA -0.190 3.981 4.170 0.001 0.000 0.251 187 I C 2.598 178.703 176.117 -0.020 0.000 1.136 187 I CA 0.871 62.190 61.300 0.031 0.000 1.425 187 I CB -0.257 37.762 38.000 0.033 0.000 1.079 187 I HN 0.424 nan 8.210 nan 0.000 0.425 188 A N 0.674 123.480 122.820 -0.024 0.000 1.970 188 A HA -0.129 4.192 4.320 0.001 0.000 0.216 188 A C 2.256 179.813 177.584 -0.045 0.000 1.170 188 A CA 1.113 53.132 52.037 -0.029 0.000 0.645 188 A CB -0.266 18.721 19.000 -0.023 0.000 0.816 188 A HN 0.283 nan 8.150 nan 0.000 0.447 189 K N -0.446 119.912 120.400 -0.069 0.000 2.217 189 K HA -0.069 4.252 4.320 0.001 0.000 0.202 189 K C 1.931 178.472 176.600 -0.098 0.000 1.051 189 K CA 0.904 57.140 56.287 -0.086 0.000 0.952 189 K CB -0.045 32.392 32.500 -0.105 0.000 0.736 189 K HN 0.281 nan 8.250 nan 0.000 0.453 190 R N 0.432 120.861 120.500 -0.117 0.000 2.153 190 R HA -0.012 4.329 4.340 0.001 0.000 0.218 190 R C 2.150 178.418 176.300 -0.053 0.000 1.072 190 R CA 1.291 57.335 56.100 -0.093 0.000 0.990 190 R CB -0.766 29.478 30.300 -0.093 0.000 0.889 190 R HN 0.216 nan 8.270 nan 0.000 0.452 191 S N -0.626 115.048 115.700 -0.043 0.000 2.562 191 S HA 0.152 4.623 4.470 0.001 0.000 0.221 191 S C 1.497 176.082 174.600 -0.025 0.000 0.975 191 S CA 0.551 58.736 58.200 -0.027 0.000 0.918 191 S CB 0.200 63.389 63.200 -0.019 0.000 0.772 191 S HN 0.497 nan 8.310 nan 0.000 0.531 192 G N 0.926 109.707 108.800 -0.030 0.000 2.225 192 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 192 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 192 G C 1.114 176.001 174.900 -0.023 0.000 0.988 192 G CA 0.176 45.261 45.100 -0.026 0.000 0.625 192 G HN 1.276 nan 8.290 nan 0.000 0.527 193 A N -0.475 122.332 122.820 -0.022 0.000 2.070 193 A HA 0.508 4.828 4.320 0.001 0.000 0.220 193 A C 1.187 178.760 177.584 -0.019 0.000 1.159 193 A CA 1.484 53.510 52.037 -0.018 0.000 0.656 193 A CB -0.042 18.948 19.000 -0.016 0.000 0.800 193 A HN 0.836 nan 8.150 nan 0.000 0.453 194 L N -1.432 119.777 121.223 -0.024 0.000 2.370 194 L HA 0.641 4.981 4.340 0.001 0.000 0.266 194 L C 0.074 176.928 176.870 -0.026 0.000 1.002 194 L CA -0.945 53.881 54.840 -0.023 0.000 0.818 194 L CB 2.032 44.076 42.059 -0.025 0.000 1.325 194 L HN 0.118 nan 8.230 nan 0.000 0.418 195 A N 1.661 124.467 122.820 -0.022 0.000 2.331 195 A HA 0.752 5.073 4.320 0.001 0.000 0.283 195 A C 0.180 177.748 177.584 -0.025 0.000 1.142 195 A CA -0.108 51.915 52.037 -0.023 0.000 0.812 195 A CB 0.871 19.861 19.000 -0.017 0.000 1.074 195 A HN 0.794 nan 8.150 nan 0.000 0.497 196 A N 0.000 122.802 122.820 -0.030 0.000 2.254 196 A HA 0.000 4.321 4.320 0.001 0.000 0.244 196 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 196 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486