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 1s4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVPASVDWRK KGAVTSVKDQ GQcGSCWAFS TIVAVEGINQ IKTNKLVSLS DATA SEQUENCE EQELVDcDTD QNQGcNGGLM DYAFEFIKQR GGITTEANYP YEAYDGTcDV DATA SEQUENCE SKENAPAVSI DGHENVPEND ENALLKAVAN QPVSVAIDAG GSDFQFYSEG DATA SEQUENCE VFTGScGTEL DHGVAIVGYG TTIDGTKYWT VKNSWGPEWG EKGYIRMERG DATA SEQUENCE ISDKEGLcGI AMEASYPIKK SSNN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.713 174.700 0.022 0.000 1.109 1 T CA 0.000 62.106 62.100 0.010 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 V N 1.962 121.892 119.914 0.026 0.000 2.532 2 V HA 0.919 5.038 4.120 -0.001 0.000 0.295 2 V C -1.921 174.220 176.094 0.078 0.000 1.041 2 V CA -2.131 60.207 62.300 0.064 0.000 0.926 2 V CB 0.719 32.577 31.823 0.057 0.000 0.992 2 V HN 0.564 nan 8.190 nan 0.000 0.457 3 P HA 0.235 nan 4.420 nan 0.000 0.271 3 P C 0.854 178.209 177.300 0.092 0.000 1.233 3 P CA 0.219 63.345 63.100 0.043 0.000 0.789 3 P CB 1.004 32.684 31.700 -0.034 0.000 0.951 4 A N 1.490 124.322 122.820 0.018 0.000 1.933 4 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 4 A C 1.104 178.700 177.584 0.020 0.000 1.175 4 A CA 1.810 53.861 52.037 0.024 0.000 0.628 4 A CB -0.775 18.209 19.000 -0.026 0.000 0.814 4 A HN 0.804 nan 8.150 nan 0.000 0.444 5 S N -2.943 112.651 115.700 -0.177 0.000 2.547 5 S HA 0.622 5.091 4.470 -0.001 0.000 0.270 5 S C -1.254 172.916 174.600 -0.718 0.000 1.150 5 S CA -0.520 57.363 58.200 -0.528 0.000 0.850 5 S CB 1.735 64.734 63.200 -0.335 0.000 1.118 5 S HN 0.550 nan 8.310 nan 0.000 0.461 6 V N 1.796 121.057 119.914 -1.089 0.000 2.733 6 V HA 0.620 4.740 4.120 -0.001 0.000 0.306 6 V C -1.561 174.120 176.094 -0.688 0.000 1.084 6 V CA -0.480 61.299 62.300 -0.869 0.000 0.905 6 V CB 1.966 33.246 31.823 -0.904 0.000 1.010 6 V HN 1.032 nan 8.190 nan 0.000 0.424 7 D N 2.811 122.864 120.400 -0.577 0.000 2.420 7 D HA 0.277 4.917 4.640 -0.001 0.000 0.255 7 D C 0.293 176.398 176.300 -0.325 0.000 1.185 7 D CA -0.448 53.351 54.000 -0.335 0.000 0.904 7 D CB 1.057 41.736 40.800 -0.201 0.000 1.102 7 D HN 0.525 nan 8.370 nan 0.000 0.534 8 W N 2.545 123.831 121.300 -0.024 0.000 2.421 8 W HA -0.044 4.616 4.660 -0.001 0.000 0.270 8 W C 2.188 178.707 176.519 -0.001 0.000 1.233 8 W CA 0.066 57.410 57.345 -0.001 0.000 1.226 8 W CB 0.233 29.713 29.460 0.032 0.000 1.121 8 W HN 0.290 nan 8.180 nan 0.000 0.579 9 R N 0.536 121.120 120.500 0.141 0.000 2.066 9 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 9 R C 1.979 178.303 176.300 0.040 0.000 1.131 9 R CA 1.355 57.500 56.100 0.075 0.000 0.955 9 R CB -0.461 29.806 30.300 -0.056 0.000 0.851 9 R HN 0.144 nan 8.270 nan 0.000 0.432 10 K N 0.770 121.159 120.400 -0.018 0.000 2.148 10 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 10 K C 1.669 178.260 176.600 -0.016 0.000 1.050 10 K CA 1.117 57.383 56.287 -0.034 0.000 0.942 10 K CB 0.050 32.503 32.500 -0.079 0.000 0.724 10 K HN 0.093 nan 8.250 nan 0.000 0.446 11 K N -0.271 120.125 120.400 -0.005 0.000 2.525 11 K HA 0.018 4.337 4.320 -0.001 0.000 0.192 11 K C 0.735 177.411 176.600 0.127 0.000 1.029 11 K CA 0.507 56.816 56.287 0.038 0.000 1.029 11 K CB 0.442 32.940 32.500 -0.004 0.000 0.814 11 K HN 0.344 nan 8.250 nan 0.000 0.503 12 G N 0.711 109.585 108.800 0.123 0.000 2.136 12 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.242 12 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.242 12 G C 0.511 175.495 174.900 0.140 0.000 0.989 12 G CA 0.195 45.365 45.100 0.116 0.000 0.682 12 G HN 0.389 nan 8.290 nan 0.000 0.522 13 A N -0.795 122.147 122.820 0.204 0.000 2.465 13 A HA 0.706 5.025 4.320 -0.001 0.000 0.255 13 A C 0.580 178.238 177.584 0.123 0.000 1.274 13 A CA 0.786 52.913 52.037 0.150 0.000 0.920 13 A CB 0.644 19.733 19.000 0.148 0.000 1.033 13 A HN 1.058 nan 8.150 nan 0.000 0.516 14 V N 1.130 121.134 119.914 0.149 0.000 2.588 14 V HA 0.430 4.549 4.120 -0.001 0.000 0.304 14 V C 0.553 176.729 176.094 0.137 0.000 1.042 14 V CA -0.255 62.137 62.300 0.154 0.000 0.877 14 V CB 1.530 33.486 31.823 0.221 0.000 0.996 14 V HN 0.500 nan 8.190 nan 0.000 0.425 15 T N 0.996 115.619 114.554 0.115 0.000 2.771 15 T HA 0.436 4.785 4.350 -0.001 0.000 0.290 15 T C 0.637 175.412 174.700 0.124 0.000 1.005 15 T CA -0.005 62.154 62.100 0.098 0.000 0.944 15 T CB 1.091 69.998 68.868 0.065 0.000 1.147 15 T HN 0.966 nan 8.240 nan 0.000 0.534 16 S N -0.312 115.449 115.700 0.102 0.000 2.569 16 S HA 0.242 4.712 4.470 -0.001 0.000 0.274 16 S C 0.198 174.845 174.600 0.079 0.000 1.353 16 S CA -1.020 57.242 58.200 0.105 0.000 1.023 16 S CB -0.126 63.124 63.200 0.084 0.000 0.876 16 S HN 0.685 nan 8.310 nan 0.000 0.540 17 V N 3.574 123.521 119.914 0.054 0.000 2.555 17 V HA 0.257 4.377 4.120 -0.001 0.000 0.286 17 V C 0.541 176.634 176.094 -0.003 0.000 1.044 17 V CA -0.222 62.056 62.300 -0.037 0.000 1.026 17 V CB 0.392 32.156 31.823 -0.099 0.000 0.981 17 V HN 0.793 nan 8.190 nan 0.000 0.480 18 K N 2.872 123.259 120.400 -0.020 0.000 2.210 18 K HA 0.528 4.848 4.320 -0.001 0.000 0.236 18 K C -0.661 175.858 176.600 -0.134 0.000 1.016 18 K CA -0.774 55.510 56.287 -0.004 0.000 0.913 18 K CB 1.270 33.861 32.500 0.152 0.000 1.141 18 K HN 0.635 nan 8.250 nan 0.000 0.462 19 D N 1.298 121.611 120.400 -0.144 0.000 2.620 19 D HA 0.045 4.684 4.640 -0.001 0.000 0.252 19 D C 0.494 176.628 176.300 -0.277 0.000 1.207 19 D CA -0.237 53.664 54.000 -0.164 0.000 0.884 19 D CB 1.276 42.067 40.800 -0.015 0.000 1.262 19 D HN 0.511 nan 8.370 nan 0.000 0.552 20 Q N 2.891 122.364 119.800 -0.546 0.000 2.436 20 Q HA 0.144 4.484 4.340 -0.001 0.000 0.209 20 Q C 1.084 177.143 176.000 0.097 0.000 0.965 20 Q CA 0.655 56.163 55.803 -0.492 0.000 0.910 20 Q CB -0.014 28.340 28.738 -0.640 0.000 0.980 20 Q HN 0.579 nan 8.270 nan 0.000 0.491 21 G N 1.425 110.246 108.800 0.034 0.000 2.575 21 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.267 21 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.267 21 G C -0.476 174.435 174.900 0.018 0.000 1.264 21 G CA 0.050 45.178 45.100 0.047 0.000 0.935 21 G HN 0.365 nan 8.290 nan 0.000 0.568 22 Q N -0.010 119.801 119.800 0.019 0.000 3.247 22 Q HA 0.414 4.753 4.340 -0.001 0.000 0.326 22 Q C 0.082 176.109 176.000 0.045 0.000 1.402 22 Q CA 0.469 56.276 55.803 0.007 0.000 0.994 22 Q CB -0.184 28.551 28.738 -0.005 0.000 1.647 22 Q HN 0.954 nan 8.270 nan 0.000 0.523 23 c N -1.026 117.622 118.600 0.080 0.000 2.642 23 c HA 0.625 5.194 4.570 -0.001 0.000 0.344 23 c C 0.907 175.078 174.090 0.136 0.000 1.110 23 c CA -0.615 55.785 56.329 0.119 0.000 1.298 23 c CB 1.058 43.671 42.510 0.173 0.000 1.827 23 c HN 0.703 nan 8.230 nan 0.000 0.467 24 G N 4.144 113.026 108.800 0.137 0.000 3.197 24 G HA2 0.307 4.266 3.960 -0.001 0.000 0.257 24 G HA3 0.307 4.266 3.960 -0.001 0.000 0.257 24 G C 0.804 175.860 174.900 0.260 0.000 0.835 24 G CA 0.480 45.683 45.100 0.173 0.000 2.001 24 G HN 1.346 nan 8.290 nan 0.000 0.625 25 S N -0.961 114.843 115.700 0.174 0.000 2.574 25 S HA -0.035 4.434 4.470 -0.001 0.000 0.242 25 S C 2.140 176.643 174.600 -0.161 0.000 0.982 25 S CA 0.163 58.332 58.200 -0.052 0.000 0.977 25 S CB -0.824 62.404 63.200 0.047 0.000 0.814 25 S HN 0.779 nan 8.310 nan 0.000 0.464 26 C N 1.289 120.619 119.300 0.050 0.000 2.403 26 C HA -0.107 4.353 4.460 -0.001 0.000 0.277 26 C C 2.697 177.642 174.990 -0.076 0.000 1.248 26 C CA 0.710 59.736 59.018 0.013 0.000 1.762 26 C CB -2.058 25.751 27.740 0.115 0.000 2.014 26 C HN 0.883 nan 8.230 nan 0.000 0.486 27 W N 2.495 123.775 121.300 -0.033 0.000 2.342 27 W HA -0.011 4.652 4.660 0.004 0.000 0.297 27 W C 2.232 178.657 176.519 -0.157 0.000 1.213 27 W CA 1.488 58.766 57.345 -0.111 0.000 1.251 27 W CB -1.579 27.818 29.460 -0.105 0.000 1.136 27 W HN 0.497 nan 8.180 nan 0.000 0.526 28 A N 0.847 122.963 122.820 -1.173 0.000 1.898 28 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 28 A C 1.899 179.069 177.584 -0.689 0.000 1.181 28 A CA 1.426 52.781 52.037 -1.136 0.000 0.620 28 A CB -1.377 16.711 19.000 -1.520 0.000 0.819 28 A HN 0.194 nan 8.150 nan 0.000 0.442 29 F N 0.189 119.810 119.950 -0.548 0.000 2.134 29 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 29 F C 2.986 178.604 175.800 -0.303 0.000 1.097 29 F CA 1.565 59.325 58.000 -0.401 0.000 1.264 29 F CB -0.500 38.270 39.000 -0.383 0.000 1.001 29 F HN 0.270 nan 8.300 nan 0.000 0.479 30 S N -0.589 115.034 115.700 -0.128 0.000 2.359 30 S HA -0.203 4.266 4.470 -0.001 0.000 0.224 30 S C 2.162 176.682 174.600 -0.134 0.000 1.035 30 S CA 2.167 60.289 58.200 -0.131 0.000 1.018 30 S CB -0.620 62.493 63.200 -0.144 0.000 0.876 30 S HN 0.388 nan 8.310 nan 0.000 0.448 31 T N 2.978 117.384 114.554 -0.247 0.000 2.684 31 T HA -0.033 4.316 4.350 -0.001 0.000 0.267 31 T C 1.772 176.382 174.700 -0.149 0.000 1.036 31 T CA 1.466 63.348 62.100 -0.363 0.000 1.148 31 T CB -0.348 68.201 68.868 -0.531 0.000 0.863 31 T HN 0.314 nan 8.240 nan 0.000 0.436 32 I N 1.258 121.704 120.570 -0.207 0.000 2.361 32 I HA -0.107 4.062 4.170 -0.001 0.000 0.251 32 I C 2.521 178.599 176.117 -0.065 0.000 1.133 32 I CA 0.934 62.142 61.300 -0.153 0.000 1.413 32 I CB -1.396 36.433 38.000 -0.286 0.000 1.073 32 I HN 0.133 nan 8.210 nan 0.000 0.424 33 V N 1.380 121.264 119.914 -0.049 0.000 2.343 33 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 33 V C 2.818 178.925 176.094 0.021 0.000 1.051 33 V CA 1.853 64.153 62.300 -0.001 0.000 1.036 33 V CB -1.110 30.722 31.823 0.014 0.000 0.654 33 V HN 0.462 nan 8.190 nan 0.000 0.451 34 A N -0.365 122.495 122.820 0.067 0.000 1.898 34 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 34 A C 2.367 179.995 177.584 0.072 0.000 1.181 34 A CA 1.953 54.047 52.037 0.095 0.000 0.620 34 A CB -0.574 18.583 19.000 0.261 0.000 0.819 34 A HN 0.343 nan 8.150 nan 0.000 0.442 35 V N 0.055 120.042 119.914 0.122 0.000 2.358 35 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 35 V C 2.351 178.454 176.094 0.015 0.000 1.047 35 V CA 2.141 64.491 62.300 0.083 0.000 1.035 35 V CB -0.889 31.001 31.823 0.112 0.000 0.658 35 V HN 0.623 nan 8.190 nan 0.000 0.452 36 E N 0.432 120.633 120.200 0.003 0.000 2.118 36 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 36 E C 2.290 178.875 176.600 -0.025 0.000 0.992 36 E CA 1.333 57.729 56.400 -0.007 0.000 0.804 36 E CB -0.473 29.226 29.700 -0.002 0.000 0.741 36 E HN 0.658 nan 8.360 nan 0.000 0.458 37 G N 1.370 110.138 108.800 -0.054 0.000 2.434 37 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.214 37 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.214 37 G C 1.572 176.357 174.900 -0.190 0.000 1.202 37 G CA 0.557 45.574 45.100 -0.139 0.000 0.788 37 G HN 0.175 nan 8.290 nan 0.000 0.539 38 I N 1.559 122.030 120.570 -0.165 0.000 2.361 38 I HA -0.143 4.027 4.170 -0.001 0.000 0.251 38 I C 2.237 178.300 176.117 -0.089 0.000 1.133 38 I CA 1.393 62.602 61.300 -0.152 0.000 1.413 38 I CB -0.415 37.522 38.000 -0.105 0.000 1.073 38 I HN 0.241 nan 8.210 nan 0.000 0.424 39 N N -0.035 118.632 118.700 -0.054 0.000 2.084 39 N HA -0.264 4.476 4.740 -0.001 0.000 0.190 39 N C 1.971 177.468 175.510 -0.022 0.000 1.030 39 N CA 1.572 54.606 53.050 -0.026 0.000 0.849 39 N CB -0.332 38.150 38.487 -0.009 0.000 1.012 39 N HN 0.394 nan 8.380 nan 0.000 0.423 40 Q N 0.387 120.172 119.800 -0.024 0.000 2.119 40 Q HA -0.052 4.287 4.340 -0.001 0.000 0.201 40 Q C 2.060 178.061 176.000 0.001 0.000 0.972 40 Q CA 1.026 56.829 55.803 -0.000 0.000 0.847 40 Q CB -0.198 28.551 28.738 0.018 0.000 0.903 40 Q HN 0.567 nan 8.270 nan 0.000 0.433 41 I N 0.718 121.263 120.570 -0.042 0.000 2.286 41 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 41 I C 2.235 178.348 176.117 -0.006 0.000 1.115 41 I CA 1.041 62.324 61.300 -0.030 0.000 1.392 41 I CB -0.102 37.807 38.000 -0.151 0.000 1.065 41 I HN 0.044 nan 8.210 nan 0.000 0.418 42 K N 0.035 120.423 120.400 -0.021 0.000 2.098 42 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 42 K C 2.034 178.636 176.600 0.004 0.000 1.051 42 K CA 1.827 58.109 56.287 -0.008 0.000 0.957 42 K CB -0.583 31.908 32.500 -0.016 0.000 0.738 42 K HN 0.387 nan 8.250 nan 0.000 0.447 43 T N -2.127 112.430 114.554 0.004 0.000 3.060 43 T HA 0.059 4.408 4.350 -0.001 0.000 0.249 43 T C 0.640 175.350 174.700 0.017 0.000 1.079 43 T CA 0.368 62.474 62.100 0.010 0.000 1.013 43 T CB -0.070 68.803 68.868 0.009 0.000 0.975 43 T HN 0.162 nan 8.240 nan 0.000 0.518 44 N N 0.404 119.117 118.700 0.022 0.000 2.800 44 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 44 N C -0.923 174.605 175.510 0.030 0.000 1.078 44 N CA 0.920 53.989 53.050 0.031 0.000 0.804 44 N CB -1.261 37.244 38.487 0.030 0.000 1.135 44 N HN 0.639 nan 8.380 nan 0.000 0.565 45 K N 0.279 120.694 120.400 0.025 0.000 2.463 45 K HA 0.398 4.718 4.320 -0.001 0.000 0.255 45 K C -1.071 175.545 176.600 0.026 0.000 0.942 45 K CA -0.934 55.368 56.287 0.026 0.000 0.814 45 K CB 1.713 34.226 32.500 0.021 0.000 1.122 45 K HN 0.063 nan 8.250 nan 0.000 0.425 46 L N 4.587 125.830 121.223 0.032 0.000 2.278 46 L HA 0.288 4.628 4.340 -0.001 0.000 0.287 46 L C -1.121 175.768 176.870 0.030 0.000 1.072 46 L CA -0.232 54.629 54.840 0.034 0.000 0.819 46 L CB 1.066 43.153 42.059 0.046 0.000 1.176 46 L HN 0.293 nan 8.230 nan 0.000 0.435 47 V N 4.126 124.055 119.914 0.024 0.000 2.495 47 V HA 0.428 4.548 4.120 -0.001 0.000 0.298 47 V C 0.192 176.297 176.094 0.018 0.000 1.031 47 V CA -0.641 61.672 62.300 0.022 0.000 0.871 47 V CB 1.642 33.477 31.823 0.019 0.000 0.988 47 V HN 0.800 nan 8.190 nan 0.000 0.432 48 S N 5.269 120.981 115.700 0.020 0.000 2.499 48 S HA 0.643 5.113 4.470 -0.001 0.000 0.275 48 S C -0.417 174.181 174.600 -0.002 0.000 1.257 48 S CA -0.386 57.821 58.200 0.011 0.000 1.050 48 S CB -0.010 63.203 63.200 0.022 0.000 0.937 48 S HN 0.508 nan 8.310 nan 0.000 0.490 49 L N 3.070 124.274 121.223 -0.031 0.000 2.331 49 L HA 0.526 4.865 4.340 -0.001 0.000 0.268 49 L C 0.599 177.410 176.870 -0.098 0.000 1.015 49 L CA -0.881 53.931 54.840 -0.046 0.000 0.807 49 L CB 1.382 43.414 42.059 -0.045 0.000 1.293 49 L HN 0.529 nan 8.230 nan 0.000 0.451 50 S N -0.241 115.402 115.700 -0.095 0.000 2.416 50 S HA 0.099 4.568 4.470 -0.001 0.000 0.302 50 S C 0.666 175.076 174.600 -0.317 0.000 1.120 50 S CA -0.459 57.644 58.200 -0.162 0.000 1.067 50 S CB 0.155 63.292 63.200 -0.104 0.000 1.057 50 S HN 0.583 nan 8.310 nan 0.000 0.518 51 E N 2.878 122.804 120.200 -0.457 0.000 2.152 51 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 51 E C 1.907 178.212 176.600 -0.493 0.000 0.983 51 E CA 0.776 56.755 56.400 -0.702 0.000 0.818 51 E CB -0.072 28.785 29.700 -1.404 0.000 0.758 51 E HN 0.660 nan 8.360 nan 0.000 0.467 52 Q N 0.939 120.571 119.800 -0.279 0.000 2.124 52 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 52 Q C 1.925 177.544 176.000 -0.635 0.000 0.977 52 Q CA 1.762 57.408 55.803 -0.262 0.000 0.850 52 Q CB -0.076 28.611 28.738 -0.084 0.000 0.901 52 Q HN 0.397 nan 8.270 nan 0.000 0.429 53 E N -0.593 119.075 120.200 -0.887 0.000 2.077 53 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 53 E C 1.843 178.166 176.600 -0.461 0.000 0.989 53 E CA 1.194 57.065 56.400 -0.882 0.000 0.800 53 E CB -0.152 29.263 29.700 -0.474 0.000 0.746 53 E HN 0.444 nan 8.360 nan 0.000 0.452 54 L N 0.247 121.212 121.223 -0.430 0.000 1.994 54 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 54 L C 2.621 179.341 176.870 -0.251 0.000 1.071 54 L CA 0.911 55.495 54.840 -0.426 0.000 0.745 54 L CB -0.525 41.259 42.059 -0.458 0.000 0.892 54 L HN 0.109 nan 8.230 nan 0.000 0.431 55 V N 0.160 119.901 119.914 -0.288 0.000 2.252 55 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 55 V C 2.135 178.175 176.094 -0.091 0.000 1.056 55 V CA 2.214 64.457 62.300 -0.096 0.000 1.022 55 V CB -0.535 31.210 31.823 -0.130 0.000 0.641 55 V HN 0.472 nan 8.190 nan 0.000 0.445 56 D N -0.946 119.348 120.400 -0.177 0.000 2.123 56 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 56 D C 1.982 178.242 176.300 -0.067 0.000 0.976 56 D CA 1.677 55.611 54.000 -0.109 0.000 0.831 56 D CB -0.287 40.501 40.800 -0.019 0.000 0.974 56 D HN 0.507 nan 8.370 nan 0.000 0.469 57 c N 0.177 118.708 118.600 -0.115 0.000 2.611 57 c HA 0.101 4.670 4.570 -0.001 0.000 0.282 57 c C 1.041 174.978 174.090 -0.256 0.000 1.321 57 c CA -0.734 55.556 56.329 -0.066 0.000 1.747 57 c CB -0.167 42.432 42.510 0.147 0.000 2.124 57 c HN 0.145 nan 8.230 nan 0.000 0.531 58 D N 1.953 121.969 120.400 -0.640 0.000 2.558 58 D HA 0.089 4.728 4.640 -0.001 0.000 0.221 58 D C 1.176 177.307 176.300 -0.281 0.000 1.143 58 D CA 0.331 53.886 54.000 -0.743 0.000 1.010 58 D CB 0.267 40.534 40.800 -0.888 0.000 1.068 58 D HN 0.526 nan 8.370 nan 0.000 0.511 59 T N -1.503 112.959 114.554 -0.153 0.000 3.044 59 T HA 0.066 4.415 4.350 -0.001 0.000 0.260 59 T C 1.159 175.780 174.700 -0.131 0.000 1.019 59 T CA -0.395 61.627 62.100 -0.131 0.000 0.921 59 T CB 0.283 69.105 68.868 -0.077 0.000 1.053 59 T HN -0.045 nan 8.240 nan 0.000 0.533 60 D N 1.972 122.307 120.400 -0.108 0.000 2.133 60 D HA -0.080 4.559 4.640 -0.001 0.000 0.195 60 D C 1.949 178.112 176.300 -0.228 0.000 0.997 60 D CA 1.540 55.467 54.000 -0.122 0.000 0.840 60 D CB 0.157 40.909 40.800 -0.080 0.000 0.947 60 D HN 0.472 nan 8.370 nan 0.000 0.452 61 Q N -1.298 118.294 119.800 -0.346 0.000 2.563 61 Q HA 0.149 4.488 4.340 -0.001 0.000 0.236 61 Q C -0.088 175.647 176.000 -0.441 0.000 0.792 61 Q CA -0.317 55.209 55.803 -0.460 0.000 0.960 61 Q CB 0.622 28.852 28.738 -0.848 0.000 1.304 61 Q HN 0.016 nan 8.270 nan 0.000 0.566 62 N N 1.671 120.063 118.700 -0.514 0.000 2.395 62 N HA -0.027 4.712 4.740 -0.001 0.000 0.246 62 N C -0.383 174.854 175.510 -0.455 0.000 1.246 62 N CA 0.655 53.291 53.050 -0.690 0.000 0.879 62 N CB 0.513 38.323 38.487 -1.128 0.000 1.098 62 N HN 0.231 nan 8.380 nan 0.000 0.444 63 Q N 0.693 120.249 119.800 -0.407 0.000 2.211 63 Q HA 0.242 4.582 4.340 -0.001 0.000 0.301 63 Q C 1.092 177.088 176.000 -0.006 0.000 0.884 63 Q CA -0.383 55.317 55.803 -0.172 0.000 1.115 63 Q CB 0.291 28.945 28.738 -0.140 0.000 1.217 63 Q HN 0.883 nan 8.270 nan 0.000 0.451 64 G N 0.941 109.831 108.800 0.149 0.000 2.685 64 G HA2 -0.427 3.533 3.960 -0.001 0.000 0.329 64 G HA3 -0.427 3.533 3.960 -0.001 0.000 0.329 64 G C 0.933 176.040 174.900 0.345 0.000 1.271 64 G CA 0.561 45.850 45.100 0.314 0.000 1.003 64 G HN 0.515 nan 8.290 nan 0.000 0.549 65 c N 0.945 119.643 118.600 0.165 0.000 2.511 65 c HA 0.197 4.766 4.570 -0.001 0.000 0.277 65 c C 2.079 176.255 174.090 0.144 0.000 1.451 65 c CA 1.048 57.471 56.329 0.157 0.000 1.735 65 c CB -1.546 41.015 42.510 0.085 0.000 1.704 65 c HN 0.651 nan 8.230 nan 0.000 0.571 66 N N 0.375 119.144 118.700 0.115 0.000 2.251 66 N HA 0.350 5.089 4.740 -0.001 0.000 0.217 66 N C 0.404 175.943 175.510 0.049 0.000 1.124 66 N CA 0.956 54.043 53.050 0.061 0.000 0.843 66 N CB 0.152 38.644 38.487 0.010 0.000 1.024 66 N HN 0.504 nan 8.380 nan 0.000 0.501 67 G N -2.085 106.799 108.800 0.140 0.000 2.619 67 G HA2 0.366 4.326 3.960 -0.001 0.000 0.686 67 G HA3 0.366 4.326 3.960 -0.001 0.000 0.686 67 G C -0.239 174.352 174.900 -0.515 0.000 1.256 67 G CA -0.591 44.526 45.100 0.029 0.000 0.826 67 G HN 0.571 nan 8.290 nan 0.000 0.619 68 G N -1.429 106.863 108.800 -0.847 0.000 2.490 68 G HA2 0.784 4.743 3.960 -0.001 0.000 0.308 68 G HA3 0.784 4.743 3.960 -0.001 0.000 0.308 68 G C -1.976 172.589 174.900 -0.559 0.000 1.286 68 G CA 0.172 44.505 45.100 -1.278 0.000 0.825 68 G HN 1.909 nan 8.290 nan 0.000 0.479 69 L N -0.222 120.764 121.223 -0.395 0.000 2.431 69 L HA 0.691 5.031 4.340 -0.001 0.000 0.266 69 L C 1.132 177.974 176.870 -0.045 0.000 0.978 69 L CA -0.677 54.111 54.840 -0.087 0.000 0.822 69 L CB 2.102 44.159 42.059 -0.002 0.000 1.310 69 L HN 0.601 nan 8.230 nan 0.000 0.409 70 M N 1.157 120.721 119.600 -0.061 0.000 2.108 70 M HA -0.105 4.375 4.480 -0.001 0.000 0.261 70 M C 1.203 177.267 176.300 -0.393 0.000 1.066 70 M CA 1.562 56.706 55.300 -0.260 0.000 1.107 70 M CB -0.489 31.954 32.600 -0.262 0.000 1.356 70 M HN 0.633 nan 8.290 nan 0.000 0.406 71 D N -0.894 119.375 120.400 -0.219 0.000 2.123 71 D HA -0.178 4.461 4.640 -0.001 0.000 0.196 71 D C 1.988 178.040 176.300 -0.413 0.000 0.992 71 D CA 1.491 55.326 54.000 -0.275 0.000 0.833 71 D CB -0.305 40.338 40.800 -0.263 0.000 0.954 71 D HN 0.384 nan 8.370 nan 0.000 0.455 72 Y N 0.924 121.121 120.300 -0.170 0.000 2.293 72 Y HA -0.029 4.518 4.550 -0.005 0.000 0.291 72 Y C 2.405 178.250 175.900 -0.092 0.000 1.137 72 Y CA 0.749 58.773 58.100 -0.126 0.000 1.202 72 Y CB -0.607 37.755 38.460 -0.164 0.000 0.990 72 Y HN -0.070 nan 8.280 nan 0.000 0.537 73 A N -0.610 122.202 122.820 -0.013 0.000 1.930 73 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 73 A C 1.892 179.484 177.584 0.014 0.000 1.175 73 A CA 1.254 53.301 52.037 0.017 0.000 0.627 73 A CB -1.097 17.896 19.000 -0.012 0.000 0.815 73 A HN 0.351 nan 8.150 nan 0.000 0.443 74 F N 0.104 119.991 119.950 -0.104 0.000 2.171 74 F HA -0.085 4.441 4.527 -0.002 0.000 0.300 74 F C 2.314 178.083 175.800 -0.053 0.000 1.090 74 F CA 1.526 59.437 58.000 -0.150 0.000 1.293 74 F CB -0.699 38.052 39.000 -0.415 0.000 1.013 74 F HN 0.315 nan 8.300 nan 0.000 0.486 75 E N 0.120 120.361 120.200 0.068 0.000 2.077 75 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 75 E C 2.113 178.841 176.600 0.213 0.000 0.989 75 E CA 1.321 57.847 56.400 0.209 0.000 0.800 75 E CB -0.717 29.116 29.700 0.221 0.000 0.746 75 E HN 0.336 nan 8.360 nan 0.000 0.452 76 F N 0.612 120.610 119.950 0.080 0.000 2.095 76 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 76 F C 1.955 177.793 175.800 0.063 0.000 1.104 76 F CA 1.780 59.819 58.000 0.065 0.000 1.232 76 F CB -0.273 38.758 39.000 0.052 0.000 0.987 76 F HN 0.042 nan 8.300 nan 0.000 0.475 77 I N 0.521 121.208 120.570 0.195 0.000 2.286 77 I HA -0.321 3.849 4.170 -0.001 0.000 0.248 77 I C 2.569 178.679 176.117 -0.011 0.000 1.115 77 I CA 1.724 63.065 61.300 0.068 0.000 1.392 77 I CB -0.652 37.466 38.000 0.197 0.000 1.065 77 I HN 0.201 nan 8.210 nan 0.000 0.418 78 K N 1.097 121.532 120.400 0.058 0.000 2.026 78 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 78 K C 2.096 178.681 176.600 -0.025 0.000 1.048 78 K CA 1.575 57.887 56.287 0.042 0.000 0.929 78 K CB -0.069 32.493 32.500 0.105 0.000 0.713 78 K HN 0.374 nan 8.250 nan 0.000 0.439 79 Q N -0.351 119.417 119.800 -0.054 0.000 2.224 79 Q HA -0.050 4.290 4.340 -0.001 0.000 0.203 79 Q C 1.798 177.696 176.000 -0.170 0.000 0.970 79 Q CA 0.730 56.478 55.803 -0.092 0.000 0.865 79 Q CB 0.147 28.846 28.738 -0.066 0.000 0.922 79 Q HN 0.166 nan 8.270 nan 0.000 0.445 80 R N -0.583 119.736 120.500 -0.301 0.000 2.299 80 R HA 0.062 4.402 4.340 -0.001 0.000 0.197 80 R C 1.182 177.386 176.300 -0.160 0.000 0.971 80 R CA 0.783 56.696 56.100 -0.312 0.000 1.030 80 R CB 0.116 30.084 30.300 -0.554 0.000 0.932 80 R HN 0.440 nan 8.270 nan 0.000 0.477 81 G N -0.092 108.642 108.800 -0.111 0.000 2.159 81 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.256 81 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.256 81 G C 0.411 175.287 174.900 -0.040 0.000 0.977 81 G CA 0.426 45.492 45.100 -0.057 0.000 0.652 81 G HN 0.801 nan 8.290 nan 0.000 0.531 82 G N -1.564 107.206 108.800 -0.051 0.000 2.359 82 G HA2 0.481 4.440 3.960 -0.001 0.000 0.303 82 G HA3 0.481 4.440 3.960 -0.001 0.000 0.303 82 G C -1.341 173.563 174.900 0.007 0.000 1.293 82 G CA 0.004 45.098 45.100 -0.010 0.000 0.964 82 G HN 1.504 nan 8.290 nan 0.000 0.531 83 I N -0.025 120.570 120.570 0.042 0.000 2.608 83 I HA 0.744 4.914 4.170 -0.001 0.000 0.295 83 I C 0.702 176.853 176.117 0.057 0.000 1.049 83 I CA -0.273 61.069 61.300 0.069 0.000 1.063 83 I CB 2.260 40.299 38.000 0.065 0.000 1.248 83 I HN 0.844 nan 8.210 nan 0.000 0.424 84 T N 3.669 118.271 114.554 0.079 0.000 2.788 84 T HA 0.397 4.746 4.350 -0.001 0.000 0.280 84 T C 0.189 174.928 174.700 0.065 0.000 0.984 84 T CA 0.085 62.236 62.100 0.085 0.000 0.972 84 T CB 0.361 69.315 68.868 0.142 0.000 1.039 84 T HN 0.807 nan 8.240 nan 0.000 0.530 85 T N 0.421 115.015 114.554 0.067 0.000 2.828 85 T HA 0.251 4.600 4.350 -0.001 0.000 0.290 85 T C 1.153 175.894 174.700 0.068 0.000 1.019 85 T CA -0.457 61.674 62.100 0.052 0.000 1.031 85 T CB 0.880 69.777 68.868 0.048 0.000 1.001 85 T HN 0.657 nan 8.240 nan 0.000 0.531 86 E N 1.335 121.562 120.200 0.045 0.000 2.077 86 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 86 E C 2.280 178.933 176.600 0.089 0.000 0.989 86 E CA 1.764 58.197 56.400 0.056 0.000 0.800 86 E CB -0.975 28.745 29.700 0.034 0.000 0.746 86 E HN 0.811 nan 8.360 nan 0.000 0.452 87 A N 0.588 123.450 122.820 0.071 0.000 1.908 87 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 87 A C 2.215 179.843 177.584 0.073 0.000 1.181 87 A CA 2.024 54.100 52.037 0.066 0.000 0.627 87 A CB -0.969 18.061 19.000 0.049 0.000 0.818 87 A HN 0.403 nan 8.150 nan 0.000 0.445 88 N N -2.509 116.241 118.700 0.083 0.000 2.270 88 N HA -0.095 4.644 4.740 -0.001 0.000 0.181 88 N C -0.267 175.313 175.510 0.117 0.000 1.016 88 N CA 0.873 53.971 53.050 0.079 0.000 0.870 88 N CB -0.063 38.471 38.487 0.077 0.000 0.979 88 N HN 0.369 nan 8.380 nan 0.000 0.431 89 Y N 1.303 121.623 120.300 0.033 0.000 2.592 89 Y HA 0.428 4.977 4.550 -0.001 0.000 0.354 89 Y C -2.622 173.308 175.900 0.051 0.000 1.063 89 Y CA -3.174 54.950 58.100 0.040 0.000 1.205 89 Y CB 0.727 39.209 38.460 0.035 0.000 1.106 89 Y HN 0.039 nan 8.280 nan 0.000 0.649 90 P HA -0.013 nan 4.420 nan 0.000 0.271 90 P C -0.661 176.789 177.300 0.251 0.000 1.218 90 P CA 0.039 63.267 63.100 0.213 0.000 0.780 90 P CB 1.131 32.919 31.700 0.148 0.000 0.901 91 Y N 1.975 122.328 120.300 0.088 0.000 2.465 91 Y HA 0.059 4.608 4.550 -0.002 0.000 0.331 91 Y C 1.160 177.149 175.900 0.149 0.000 1.102 91 Y CA 0.533 58.691 58.100 0.097 0.000 1.358 91 Y CB 0.454 38.972 38.460 0.097 0.000 1.213 91 Y HN 0.443 nan 8.280 nan 0.000 0.525 92 E N 4.416 124.394 120.200 -0.369 0.000 2.660 92 E HA 0.314 4.664 4.350 -0.001 0.000 0.216 92 E C 0.204 176.607 176.600 -0.329 0.000 0.986 92 E CA 0.226 56.489 56.400 -0.229 0.000 1.037 92 E CB 0.402 30.076 29.700 -0.043 0.000 1.041 92 E HN 0.820 nan 8.360 nan 0.000 0.480 93 A N 1.512 123.704 122.820 -1.047 0.000 2.415 93 A HA -0.227 4.093 4.320 -0.001 0.000 0.292 93 A C -0.378 177.189 177.584 -0.029 0.000 1.452 93 A CA 1.661 53.364 52.037 -0.557 0.000 0.750 93 A CB -2.343 16.555 19.000 -0.170 0.000 1.099 93 A HN 0.607 nan 8.150 nan 0.000 0.391 94 Y N -2.579 117.595 120.300 -0.210 0.000 2.713 94 Y HA 0.653 5.202 4.550 -0.000 0.000 0.335 94 Y C -0.982 174.895 175.900 -0.038 0.000 1.222 94 Y CA -1.286 56.764 58.100 -0.084 0.000 1.061 94 Y CB 0.780 39.191 38.460 -0.081 0.000 1.314 94 Y HN 0.161 nan 8.280 nan 0.000 0.453 95 D N 2.089 122.267 120.400 -0.370 0.000 2.393 95 D HA 0.332 4.972 4.640 -0.001 0.000 0.232 95 D C 0.009 175.921 176.300 -0.647 0.000 1.192 95 D CA 0.334 54.087 54.000 -0.411 0.000 0.882 95 D CB 1.294 42.015 40.800 -0.132 0.000 1.038 95 D HN 0.890 nan 8.370 nan 0.000 0.499 96 G N 1.206 109.458 108.800 -0.913 0.000 2.488 96 G HA2 0.355 4.315 3.960 -0.001 0.000 0.318 96 G HA3 0.355 4.315 3.960 -0.001 0.000 0.318 96 G C 0.028 174.857 174.900 -0.119 0.000 1.188 96 G CA -0.355 44.438 45.100 -0.512 0.000 0.944 96 G HN 0.181 nan 8.290 nan 0.000 0.495 97 T N -0.111 114.459 114.554 0.026 0.000 2.869 97 T HA 0.156 4.505 4.350 -0.001 0.000 0.295 97 T C 0.549 175.301 174.700 0.086 0.000 0.987 97 T CA -0.182 61.944 62.100 0.044 0.000 1.109 97 T CB 0.926 69.828 68.868 0.056 0.000 0.932 97 T HN 0.676 nan 8.240 nan 0.000 0.518 98 c N 4.832 123.483 118.600 0.086 0.000 2.519 98 c HA -0.016 4.554 4.570 -0.001 0.000 0.402 98 c C 0.855 175.037 174.090 0.153 0.000 1.475 98 c CA -0.510 55.911 56.329 0.154 0.000 1.504 98 c CB -1.412 41.173 42.510 0.125 0.000 2.454 98 c HN 0.799 nan 8.230 nan 0.000 0.615 99 D N 5.129 125.648 120.400 0.198 0.000 2.422 99 D HA 0.098 4.737 4.640 -0.001 0.000 0.227 99 D C 1.136 177.467 176.300 0.051 0.000 1.190 99 D CA 0.051 54.056 54.000 0.009 0.000 0.905 99 D CB 1.033 41.655 40.800 -0.296 0.000 1.034 99 D HN 0.532 nan 8.370 nan 0.000 0.507 100 V N 3.536 123.486 119.914 0.060 0.000 2.380 100 V HA -0.309 3.811 4.120 -0.001 0.000 0.251 100 V C 2.592 178.710 176.094 0.039 0.000 1.063 100 V CA 2.277 64.617 62.300 0.067 0.000 1.055 100 V CB -0.668 31.183 31.823 0.048 0.000 0.657 100 V HN 0.677 nan 8.190 nan 0.000 0.455 101 S N 0.047 115.746 115.700 -0.002 0.000 2.382 101 S HA -0.255 4.215 4.470 -0.001 0.000 0.228 101 S C 1.910 176.501 174.600 -0.016 0.000 1.027 101 S CA 1.642 59.833 58.200 -0.015 0.000 0.991 101 S CB -0.365 62.813 63.200 -0.037 0.000 0.823 101 S HN 0.675 nan 8.310 nan 0.000 0.469 102 K N 0.849 121.216 120.400 -0.054 0.000 2.211 102 K HA 0.108 4.427 4.320 -0.001 0.000 0.201 102 K C 2.348 179.045 176.600 0.163 0.000 1.052 102 K CA 0.935 57.207 56.287 -0.025 0.000 0.973 102 K CB -0.116 32.184 32.500 -0.333 0.000 0.766 102 K HN 0.611 nan 8.250 nan 0.000 0.466 103 E N 1.335 121.664 120.200 0.216 0.000 2.150 103 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 103 E C 0.723 177.400 176.600 0.129 0.000 0.985 103 E CA 0.825 57.374 56.400 0.248 0.000 0.814 103 E CB 0.171 30.028 29.700 0.262 0.000 0.752 103 E HN 0.155 nan 8.360 nan 0.000 0.466 104 N N 0.218 118.968 118.700 0.083 0.000 2.346 104 N HA 0.091 4.830 4.740 -0.001 0.000 0.225 104 N C -0.775 174.757 175.510 0.037 0.000 1.144 104 N CA 0.416 53.492 53.050 0.044 0.000 0.837 104 N CB 1.285 39.789 38.487 0.029 0.000 1.069 104 N HN 0.089 nan 8.380 nan 0.000 0.487 105 A N 1.160 124.012 122.820 0.053 0.000 3.105 105 A HA 0.282 4.602 4.320 -0.001 0.000 0.297 105 A C -2.348 175.266 177.584 0.049 0.000 0.977 105 A CA -1.087 50.976 52.037 0.043 0.000 1.020 105 A CB 0.369 19.395 19.000 0.044 0.000 1.098 105 A HN -0.055 nan 8.150 nan 0.000 0.497 106 P HA 0.170 nan 4.420 nan 0.000 0.266 106 P C 0.581 177.899 177.300 0.029 0.000 1.195 106 P CA 0.700 63.821 63.100 0.034 0.000 0.768 106 P CB 1.547 33.254 31.700 0.012 0.000 0.838 107 A N 2.963 125.802 122.820 0.032 0.000 2.127 107 A HA 0.310 4.629 4.320 -0.001 0.000 0.204 107 A C 0.451 178.047 177.584 0.020 0.000 1.243 107 A CA 0.467 52.520 52.037 0.026 0.000 0.887 107 A CB 0.397 19.416 19.000 0.030 0.000 0.933 107 A HN 0.390 nan 8.150 nan 0.000 0.479 108 V N 1.641 121.568 119.914 0.022 0.000 2.569 108 V HA 0.481 4.600 4.120 -0.001 0.000 0.301 108 V C -0.286 175.820 176.094 0.021 0.000 1.044 108 V CA -0.313 61.998 62.300 0.019 0.000 0.874 108 V CB 1.682 33.516 31.823 0.019 0.000 1.002 108 V HN 0.487 nan 8.190 nan 0.000 0.424 109 S N 5.677 121.386 115.700 0.014 0.000 2.690 109 S HA 0.933 5.402 4.470 -0.001 0.000 0.291 109 S C -0.494 174.116 174.600 0.017 0.000 1.138 109 S CA -0.708 57.500 58.200 0.013 0.000 1.013 109 S CB 2.164 65.366 63.200 0.003 0.000 1.053 109 S HN 0.925 nan 8.310 nan 0.000 0.539 110 I N -2.015 118.568 120.570 0.022 0.000 2.894 110 I HA 0.551 4.720 4.170 -0.001 0.000 0.302 110 I C -0.906 175.218 176.117 0.012 0.000 1.188 110 I CA -1.005 60.307 61.300 0.019 0.000 1.014 110 I CB 2.191 40.214 38.000 0.038 0.000 1.242 110 I HN 0.418 nan 8.210 nan 0.000 0.430 111 D N 2.854 123.252 120.400 -0.004 0.000 2.333 111 D HA 0.336 4.975 4.640 -0.001 0.000 0.208 111 D C 0.844 177.134 176.300 -0.017 0.000 0.984 111 D CA 1.129 55.123 54.000 -0.011 0.000 0.873 111 D CB 0.899 41.687 40.800 -0.021 0.000 0.935 111 D HN 0.927 nan 8.370 nan 0.000 0.521 112 G N -0.512 108.279 108.800 -0.015 0.000 2.367 112 G HA2 0.343 4.303 3.960 -0.001 0.000 0.272 112 G HA3 0.343 4.303 3.960 -0.001 0.000 0.272 112 G C -1.746 173.117 174.900 -0.061 0.000 1.271 112 G CA -0.625 44.458 45.100 -0.028 0.000 0.893 112 G HN 0.372 nan 8.290 nan 0.000 0.485 113 H N -1.537 117.405 119.070 -0.213 0.000 3.017 113 H HA 0.869 5.423 4.556 -0.002 0.000 0.346 113 H C -0.998 174.092 175.328 -0.398 0.000 1.286 113 H CA -0.698 55.104 56.048 -0.410 0.000 1.120 113 H CB 2.318 31.805 29.762 -0.458 0.000 1.860 113 H HN 0.745 nan 8.280 nan 0.000 0.542 114 E N 0.434 120.261 120.200 -0.622 0.000 2.413 114 E HA 0.402 4.751 4.350 -0.001 0.000 0.277 114 E C -1.602 174.614 176.600 -0.639 0.000 0.958 114 E CA -0.872 55.179 56.400 -0.582 0.000 0.779 114 E CB 1.893 31.291 29.700 -0.503 0.000 1.278 114 E HN 0.744 nan 8.360 nan 0.000 0.456 115 N N 0.571 119.086 118.700 -0.309 0.000 2.456 115 N HA 0.468 5.207 4.740 -0.001 0.000 0.296 115 N C -1.090 174.396 175.510 -0.040 0.000 1.102 115 N CA -0.694 52.259 53.050 -0.162 0.000 0.924 115 N CB 1.741 40.182 38.487 -0.076 0.000 1.186 115 N HN 0.161 nan 8.380 nan 0.000 0.492 116 V N 2.679 122.626 119.914 0.055 0.000 2.583 116 V HA 0.239 4.359 4.120 -0.001 0.000 0.287 116 V C -1.851 174.275 176.094 0.052 0.000 1.051 116 V CA -1.420 60.953 62.300 0.121 0.000 1.010 116 V CB 0.741 32.636 31.823 0.120 0.000 0.988 116 V HN 0.643 nan 8.190 nan 0.000 0.478 117 P HA 0.026 nan 4.420 nan 0.000 0.263 117 P C -0.098 177.217 177.300 0.025 0.000 1.175 117 P CA 0.087 63.204 63.100 0.029 0.000 0.761 117 P CB 0.250 31.969 31.700 0.031 0.000 0.794 118 E N 2.900 123.109 120.200 0.015 0.000 2.404 118 E HA 0.023 4.372 4.350 -0.001 0.000 0.261 118 E C -0.154 176.458 176.600 0.021 0.000 1.074 118 E CA -0.669 55.739 56.400 0.014 0.000 0.917 118 E CB -0.133 29.572 29.700 0.007 0.000 0.965 118 E HN 0.264 nan 8.360 nan 0.000 0.433 119 N N 1.710 120.424 118.700 0.023 0.000 2.705 119 N HA -0.189 4.550 4.740 -0.001 0.000 0.255 119 N C -1.323 174.213 175.510 0.043 0.000 1.008 119 N CA 1.528 54.599 53.050 0.034 0.000 0.742 119 N CB -0.976 37.528 38.487 0.030 0.000 0.906 119 N HN 0.659 nan 8.380 nan 0.000 0.541 120 D N -0.126 120.304 120.400 0.051 0.000 2.364 120 D HA 0.150 4.789 4.640 -0.001 0.000 0.251 120 D C 0.716 177.069 176.300 0.088 0.000 1.282 120 D CA -0.329 53.706 54.000 0.058 0.000 0.927 120 D CB 0.385 41.212 40.800 0.044 0.000 1.267 120 D HN 0.132 nan 8.370 nan 0.000 0.531 121 E N 1.005 121.281 120.200 0.127 0.000 2.333 121 E HA -0.185 4.165 4.350 -0.001 0.000 0.198 121 E C 1.247 177.964 176.600 0.195 0.000 1.007 121 E CA 0.558 57.098 56.400 0.234 0.000 0.845 121 E CB 0.314 30.193 29.700 0.298 0.000 0.766 121 E HN 0.328 nan 8.360 nan 0.000 0.507 122 N N 0.893 119.648 118.700 0.091 0.000 2.207 122 N HA -0.091 4.648 4.740 -0.001 0.000 0.182 122 N C 1.662 177.201 175.510 0.049 0.000 1.020 122 N CA 1.346 54.420 53.050 0.039 0.000 0.858 122 N CB -0.049 38.445 38.487 0.012 0.000 0.991 122 N HN 0.097 nan 8.380 nan 0.000 0.427 123 A N 0.319 123.173 122.820 0.057 0.000 1.930 123 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 123 A C 2.097 179.719 177.584 0.064 0.000 1.175 123 A CA 1.089 53.156 52.037 0.050 0.000 0.627 123 A CB -0.862 18.167 19.000 0.049 0.000 0.815 123 A HN 0.379 nan 8.150 nan 0.000 0.443 124 L N -0.668 120.610 121.223 0.091 0.000 2.046 124 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 124 L C 2.234 179.206 176.870 0.171 0.000 1.077 124 L CA 1.959 56.842 54.840 0.070 0.000 0.747 124 L CB -0.676 41.377 42.059 -0.009 0.000 0.896 124 L HN 0.377 nan 8.230 nan 0.000 0.432 125 L N -0.382 121.013 121.223 0.288 0.000 2.017 125 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 125 L C 2.462 179.342 176.870 0.016 0.000 1.073 125 L CA 1.845 56.767 54.840 0.136 0.000 0.745 125 L CB -0.708 41.252 42.059 -0.164 0.000 0.894 125 L HN 0.227 nan 8.230 nan 0.000 0.432 126 K N -0.580 119.830 120.400 0.016 0.000 2.097 126 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 126 K C 2.036 178.649 176.600 0.021 0.000 1.049 126 K CA 1.278 57.575 56.287 0.017 0.000 0.933 126 K CB -0.339 32.164 32.500 0.006 0.000 0.717 126 K HN 0.514 nan 8.250 nan 0.000 0.442 127 A N 1.011 123.827 122.820 -0.007 0.000 1.898 127 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 127 A C 2.340 179.907 177.584 -0.027 0.000 1.181 127 A CA 1.203 53.165 52.037 -0.126 0.000 0.620 127 A CB -0.520 18.390 19.000 -0.151 0.000 0.819 127 A HN 0.064 nan 8.150 nan 0.000 0.442 128 V N -0.008 119.988 119.914 0.137 0.000 2.515 128 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 128 V C 2.961 179.381 176.094 0.543 0.000 1.058 128 V CA 1.607 64.111 62.300 0.339 0.000 1.064 128 V CB -1.129 30.991 31.823 0.495 0.000 0.675 128 V HN 0.597 nan 8.190 nan 0.000 0.461 129 A N 0.407 123.499 122.820 0.454 0.000 2.019 129 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 129 A C 2.005 179.865 177.584 0.460 0.000 1.164 129 A CA 2.289 54.606 52.037 0.466 0.000 0.644 129 A CB -0.691 18.497 19.000 0.314 0.000 0.805 129 A HN 0.720 nan 8.150 nan 0.000 0.449 130 N N -0.971 117.920 118.700 0.318 0.000 2.336 130 N HA 0.061 4.800 4.740 -0.001 0.000 0.177 130 N C 0.476 176.040 175.510 0.089 0.000 1.018 130 N CA 0.919 54.097 53.050 0.213 0.000 0.878 130 N CB 0.103 38.576 38.487 -0.024 0.000 0.997 130 N HN 0.817 nan 8.380 nan 0.000 0.433 131 Q N -1.187 118.570 119.800 -0.073 0.000 2.874 131 Q HA 0.386 4.725 4.340 -0.001 0.000 0.303 131 Q C -3.339 172.378 176.000 -0.472 0.000 0.876 131 Q CA -1.712 53.675 55.803 -0.694 0.000 0.765 131 Q CB 1.436 29.897 28.738 -0.461 0.000 1.478 131 Q HN -0.244 nan 8.270 nan 0.000 0.434 132 P HA 0.177 nan 4.420 nan 0.000 0.271 132 P C -1.046 176.227 177.300 -0.045 0.000 1.218 132 P CA -0.118 62.880 63.100 -0.170 0.000 0.780 132 P CB 0.758 32.374 31.700 -0.140 0.000 0.901 133 V N 2.685 122.622 119.914 0.038 0.000 2.540 133 V HA 0.259 4.378 4.120 -0.001 0.000 0.302 133 V C 0.120 176.254 176.094 0.067 0.000 1.035 133 V CA -0.472 61.869 62.300 0.069 0.000 0.873 133 V CB 1.982 33.831 31.823 0.043 0.000 0.992 133 V HN 0.427 nan 8.190 nan 0.000 0.428 134 S N 3.408 119.188 115.700 0.132 0.000 2.548 134 S HA 0.609 5.078 4.470 -0.001 0.000 0.277 134 S C -0.160 174.456 174.600 0.026 0.000 1.315 134 S CA -0.417 57.839 58.200 0.094 0.000 1.050 134 S CB 1.146 64.464 63.200 0.196 0.000 0.918 134 S HN 0.902 nan 8.310 nan 0.000 0.497 135 V N -0.171 119.716 119.914 -0.045 0.000 3.114 135 V HA 1.018 5.138 4.120 -0.001 0.000 0.308 135 V C -0.557 175.474 176.094 -0.105 0.000 1.168 135 V CA -1.302 60.950 62.300 -0.080 0.000 1.015 135 V CB 1.524 33.267 31.823 -0.134 0.000 1.050 135 V HN 0.894 nan 8.190 nan 0.000 0.433 136 A N 3.292 126.058 122.820 -0.091 0.000 2.337 136 A HA 1.015 5.335 4.320 -0.001 0.000 0.329 136 A C -0.448 177.078 177.584 -0.096 0.000 1.146 136 A CA -0.538 51.443 52.037 -0.092 0.000 0.800 136 A CB 1.145 20.112 19.000 -0.055 0.000 1.220 136 A HN 1.953 nan 8.150 nan 0.000 0.472 137 I N -1.873 118.630 120.570 -0.112 0.000 3.279 137 I HA 0.581 4.751 4.170 -0.001 0.000 0.315 137 I C -1.398 174.644 176.117 -0.126 0.000 1.187 137 I CA -0.964 60.260 61.300 -0.127 0.000 0.953 137 I CB 2.226 40.100 38.000 -0.210 0.000 1.279 137 I HN 0.432 nan 8.210 nan 0.000 0.465 138 D N 2.396 122.715 120.400 -0.136 0.000 2.428 138 D HA 0.561 5.201 4.640 -0.001 0.000 0.221 138 D C 0.140 176.289 176.300 -0.252 0.000 1.123 138 D CA -0.227 53.709 54.000 -0.107 0.000 0.869 138 D CB 1.671 42.454 40.800 -0.028 0.000 1.032 138 D HN 0.740 nan 8.370 nan 0.000 0.506 139 A N 2.756 125.408 122.820 -0.280 0.000 2.535 139 A HA 0.386 4.705 4.320 -0.001 0.000 0.273 139 A C 1.588 179.149 177.584 -0.039 0.000 1.267 139 A CA 0.090 51.862 52.037 -0.442 0.000 0.940 139 A CB 0.285 18.965 19.000 -0.534 0.000 1.101 139 A HN 0.530 nan 8.150 nan 0.000 0.521 140 G N -0.139 108.658 108.800 -0.006 0.000 2.848 140 G HA2 0.355 4.314 3.960 -0.001 0.000 0.208 140 G HA3 0.355 4.314 3.960 -0.001 0.000 0.208 140 G C 0.727 175.691 174.900 0.107 0.000 1.152 140 G CA 0.652 45.780 45.100 0.046 0.000 0.789 140 G HN 0.675 nan 8.290 nan 0.000 0.531 141 G N -0.632 108.270 108.800 0.170 0.000 2.462 141 G HA2 0.405 4.364 3.960 -0.001 0.000 0.319 141 G HA3 0.405 4.364 3.960 -0.001 0.000 0.319 141 G C 0.881 175.976 174.900 0.324 0.000 1.171 141 G CA 0.131 45.370 45.100 0.231 0.000 0.920 141 G HN 0.063 nan 8.290 nan 0.000 0.499 142 S N 0.292 116.189 115.700 0.329 0.000 2.368 142 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 142 S C 1.886 176.808 174.600 0.537 0.000 1.029 142 S CA 1.368 59.843 58.200 0.458 0.000 0.988 142 S CB -0.154 63.255 63.200 0.349 0.000 0.838 142 S HN 0.642 nan 8.310 nan 0.000 0.462 143 D N 0.826 121.506 120.400 0.467 0.000 2.104 143 D HA -0.086 4.553 4.640 -0.001 0.000 0.194 143 D C 1.564 178.233 176.300 0.615 0.000 0.994 143 D CA 0.910 55.245 54.000 0.558 0.000 0.830 143 D CB -0.387 40.758 40.800 0.574 0.000 0.959 143 D HN 0.379 nan 8.370 nan 0.000 0.452 144 F N 1.394 121.557 119.950 0.356 0.000 2.113 144 F HA -0.145 4.383 4.527 0.002 0.000 0.297 144 F C 2.428 178.422 175.800 0.323 0.000 1.103 144 F CA 1.379 59.371 58.000 -0.013 0.000 1.248 144 F CB -0.177 38.795 39.000 -0.047 0.000 0.999 144 F HN -0.100 nan 8.300 nan 0.000 0.475 145 Q N -0.934 119.188 119.800 0.537 0.000 2.135 145 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 145 Q C 1.519 177.630 176.000 0.184 0.000 0.981 145 Q CA 1.742 57.775 55.803 0.384 0.000 0.856 145 Q CB -0.308 28.456 28.738 0.043 0.000 0.902 145 Q HN 0.464 nan 8.270 nan 0.000 0.425 146 F N -1.082 119.058 119.950 0.316 0.000 2.660 146 F HA 0.108 4.635 4.527 -0.002 0.000 0.302 146 F C 0.282 176.111 175.800 0.048 0.000 1.103 146 F CA -0.795 57.314 58.000 0.181 0.000 1.340 146 F CB -0.066 39.007 39.000 0.121 0.000 1.048 146 F HN 0.039 nan 8.300 nan 0.000 0.551 147 Y N 0.308 120.590 120.300 -0.029 0.000 2.712 147 Y HA 0.026 4.576 4.550 -0.001 0.000 0.333 147 Y C 1.278 176.901 175.900 -0.462 0.000 1.225 147 Y CA 0.389 58.343 58.100 -0.244 0.000 1.499 147 Y CB 0.953 39.097 38.460 -0.527 0.000 1.288 147 Y HN 0.022 nan 8.280 nan 0.000 0.575 148 S N 2.806 117.864 115.700 -1.071 0.000 2.818 148 S HA 0.189 4.658 4.470 -0.001 0.000 0.251 148 S C -0.682 173.319 174.600 -0.997 0.000 1.083 148 S CA 0.309 57.989 58.200 -0.868 0.000 0.871 148 S CB -0.065 62.892 63.200 -0.406 0.000 0.831 148 S HN 0.863 nan 8.310 nan 0.000 0.470 149 E N -1.179 118.395 120.200 -1.042 0.000 2.416 149 E HA 0.547 4.897 4.350 -0.001 0.000 0.280 149 E C -0.035 176.389 176.600 -0.293 0.000 1.055 149 E CA -0.734 55.321 56.400 -0.575 0.000 0.825 149 E CB 0.785 30.313 29.700 -0.287 0.000 1.312 149 E HN 0.453 nan 8.360 nan 0.000 0.452 150 G N -0.451 108.315 108.800 -0.056 0.000 2.660 150 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.215 150 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.215 150 G C -0.882 174.134 174.900 0.194 0.000 1.345 150 G CA -0.449 44.678 45.100 0.045 0.000 0.877 150 G HN 0.805 nan 8.290 nan 0.000 0.549 151 V N 1.095 121.091 119.914 0.137 0.000 2.348 151 V HA 0.471 4.590 4.120 -0.001 0.000 0.270 151 V C 0.525 176.770 176.094 0.252 0.000 1.037 151 V CA -0.178 62.217 62.300 0.158 0.000 0.872 151 V CB 0.843 32.718 31.823 0.086 0.000 1.002 151 V HN 0.840 nan 8.190 nan 0.000 0.464 152 F N 5.306 125.349 119.950 0.155 0.000 2.543 152 F HA 0.280 4.806 4.527 -0.002 0.000 0.375 152 F C 1.397 177.281 175.800 0.140 0.000 1.075 152 F CA 0.567 58.659 58.000 0.152 0.000 1.225 152 F CB 1.267 40.248 39.000 -0.030 0.000 1.099 152 F HN 0.618 nan 8.300 nan 0.000 0.561 153 T N 1.760 116.029 114.554 -0.475 0.000 3.040 153 T HA 0.623 4.972 4.350 -0.001 0.000 0.266 153 T C 0.449 174.848 174.700 -0.501 0.000 1.005 153 T CA 0.110 62.014 62.100 -0.327 0.000 0.906 153 T CB -0.294 68.490 68.868 -0.141 0.000 1.082 153 T HN 1.180 nan 8.240 nan 0.000 0.531 154 G N 0.687 108.795 108.800 -1.153 0.000 2.369 154 G HA2 0.348 4.307 3.960 -0.001 0.000 0.295 154 G HA3 0.348 4.307 3.960 -0.001 0.000 0.295 154 G C -1.369 173.274 174.900 -0.429 0.000 1.298 154 G CA -0.352 44.368 45.100 -0.634 0.000 0.940 154 G HN 0.465 nan 8.290 nan 0.000 0.536 155 S N -1.259 114.471 115.700 0.049 0.000 2.489 155 S HA 0.776 5.246 4.470 -0.001 0.000 0.291 155 S C 0.199 174.982 174.600 0.304 0.000 1.151 155 S CA 0.296 58.569 58.200 0.122 0.000 1.082 155 S CB -0.057 63.207 63.200 0.106 0.000 1.019 155 S HN 2.057 nan 8.310 nan 0.000 0.492 156 c N 2.379 121.137 118.600 0.262 0.000 3.082 156 c HA 0.922 5.491 4.570 -0.001 0.000 0.324 156 c C 0.706 174.894 174.090 0.164 0.000 1.210 156 c CA -0.613 55.878 56.329 0.271 0.000 1.366 156 c CB 0.520 43.260 42.510 0.382 0.000 1.756 156 c HN 0.925 nan 8.230 nan 0.000 0.485 157 G N 0.664 109.536 108.800 0.121 0.000 2.510 157 G HA2 0.582 4.542 3.960 -0.001 0.000 0.280 157 G HA3 0.582 4.542 3.960 -0.001 0.000 0.280 157 G C 0.560 175.499 174.900 0.065 0.000 1.386 157 G CA 0.344 45.493 45.100 0.082 0.000 1.047 157 G HN 1.579 nan 8.290 nan 0.000 0.527 158 T N -2.531 112.051 114.554 0.047 0.000 3.200 158 T HA 0.323 4.672 4.350 -0.001 0.000 0.284 158 T C 0.102 174.814 174.700 0.019 0.000 1.009 158 T CA -0.188 61.932 62.100 0.034 0.000 0.907 158 T CB 0.133 69.022 68.868 0.036 0.000 1.120 158 T HN 0.401 nan 8.240 nan 0.000 0.534 159 E N 2.229 122.441 120.200 0.019 0.000 2.052 159 E HA 0.321 4.671 4.350 -0.001 0.000 0.283 159 E C -0.332 176.270 176.600 0.003 0.000 1.071 159 E CA -0.423 55.984 56.400 0.013 0.000 0.851 159 E CB 0.731 30.442 29.700 0.018 0.000 1.066 159 E HN 0.507 nan 8.360 nan 0.000 0.396 160 L N 4.186 125.408 121.223 -0.002 0.000 2.559 160 L HA -0.040 4.299 4.340 -0.001 0.000 0.274 160 L C 0.703 177.575 176.870 0.003 0.000 1.205 160 L CA 0.444 55.279 54.840 -0.009 0.000 0.907 160 L CB -0.019 42.033 42.059 -0.011 0.000 1.153 160 L HN 0.673 nan 8.230 nan 0.000 0.490 161 D N -0.757 119.650 120.400 0.011 0.000 2.480 161 D HA 0.060 4.699 4.640 -0.001 0.000 0.276 161 D C -0.068 176.299 176.300 0.112 0.000 1.294 161 D CA -0.217 53.807 54.000 0.041 0.000 0.829 161 D CB 0.126 40.941 40.800 0.026 0.000 1.242 161 D HN 0.455 nan 8.370 nan 0.000 0.513 162 H N -0.041 118.988 119.070 -0.068 0.000 2.856 162 H HA 0.666 5.220 4.556 -0.002 0.000 0.355 162 H C -0.681 174.585 175.328 -0.104 0.000 1.079 162 H CA -0.495 55.503 56.048 -0.083 0.000 1.240 162 H CB 2.061 31.728 29.762 -0.158 0.000 1.701 162 H HN 0.077 nan 8.280 nan 0.000 0.527 163 G N 3.487 112.078 108.800 -0.348 0.000 2.335 163 G HA2 0.558 4.517 3.960 -0.001 0.000 0.316 163 G HA3 0.558 4.517 3.960 -0.001 0.000 0.316 163 G C -0.562 174.016 174.900 -0.537 0.000 1.129 163 G CA 0.081 44.989 45.100 -0.319 0.000 0.899 163 G HN 0.670 nan 8.290 nan 0.000 0.448 164 V N -0.450 119.228 119.914 -0.392 0.000 3.149 164 V HA 1.015 5.135 4.120 -0.001 0.000 0.310 164 V C -0.117 175.878 176.094 -0.164 0.000 1.353 164 V CA -0.972 61.124 62.300 -0.340 0.000 1.040 164 V CB 1.239 32.850 31.823 -0.352 0.000 1.136 164 V HN 1.568 nan 8.190 nan 0.000 0.477 165 A N 0.105 122.868 122.820 -0.094 0.000 2.488 165 A HA 0.839 5.159 4.320 -0.001 0.000 0.298 165 A C -1.080 176.533 177.584 0.049 0.000 1.044 165 A CA -0.567 51.460 52.037 -0.016 0.000 0.693 165 A CB 1.298 20.305 19.000 0.013 0.000 1.272 165 A HN 0.863 nan 8.150 nan 0.000 0.402 166 I N 2.736 123.336 120.570 0.050 0.000 2.352 166 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 166 I C 0.986 177.246 176.117 0.238 0.000 1.036 166 I CA -0.230 61.148 61.300 0.129 0.000 1.336 166 I CB 1.670 39.677 38.000 0.012 0.000 1.407 166 I HN 0.552 nan 8.210 nan 0.000 0.497 167 V N 2.510 122.621 119.914 0.327 0.000 3.319 167 V HA 0.706 4.825 4.120 -0.001 0.000 0.317 167 V C 0.473 176.843 176.094 0.460 0.000 1.411 167 V CA 0.121 62.667 62.300 0.410 0.000 1.112 167 V CB -0.394 31.645 31.823 0.360 0.000 1.031 167 V HN 0.921 nan 8.190 nan 0.000 0.448 168 G N 0.046 109.096 108.800 0.417 0.000 2.313 168 G HA2 0.513 4.472 3.960 -0.001 0.000 0.296 168 G HA3 0.513 4.472 3.960 -0.001 0.000 0.296 168 G C -1.644 173.476 174.900 0.368 0.000 1.356 168 G CA -0.084 45.161 45.100 0.242 0.000 0.833 168 G HN 1.174 nan 8.290 nan 0.000 0.552 169 Y N -2.025 118.304 120.300 0.049 0.000 2.656 169 Y HA 0.895 5.445 4.550 -0.001 0.000 0.334 169 Y C 0.174 175.783 175.900 -0.485 0.000 1.179 169 Y CA -0.569 57.408 58.100 -0.205 0.000 1.050 169 Y CB 1.286 39.621 38.460 -0.208 0.000 1.308 169 Y HN 1.913 nan 8.280 nan 0.000 0.456 170 G N -0.116 108.195 108.800 -0.816 0.000 2.428 170 G HA2 0.544 4.503 3.960 -0.001 0.000 0.305 170 G HA3 0.544 4.503 3.960 -0.001 0.000 0.305 170 G C -1.850 172.573 174.900 -0.795 0.000 1.260 170 G CA -0.713 43.945 45.100 -0.737 0.000 0.853 170 G HN 0.776 nan 8.290 nan 0.000 0.480 171 T N 0.927 115.317 114.554 -0.274 0.000 2.991 171 T HA 0.591 4.940 4.350 -0.001 0.000 0.303 171 T C 0.357 175.176 174.700 0.199 0.000 1.015 171 T CA 0.072 62.161 62.100 -0.018 0.000 1.007 171 T CB 1.238 70.080 68.868 -0.043 0.000 1.034 171 T HN 1.102 nan 8.240 nan 0.000 0.446 172 T N 0.641 115.372 114.554 0.294 0.000 2.802 172 T HA 0.242 4.592 4.350 -0.001 0.000 0.305 172 T C 1.562 176.314 174.700 0.087 0.000 1.053 172 T CA -0.551 61.657 62.100 0.180 0.000 1.058 172 T CB 0.356 69.288 68.868 0.106 0.000 0.988 172 T HN 0.344 nan 8.240 nan 0.000 0.539 173 I N 0.572 121.173 120.570 0.052 0.000 2.335 173 I HA -0.117 4.052 4.170 -0.001 0.000 0.251 173 I C 1.555 177.685 176.117 0.022 0.000 1.129 173 I CA 1.559 62.876 61.300 0.028 0.000 1.402 173 I CB -0.500 37.509 38.000 0.015 0.000 1.069 173 I HN 0.640 nan 8.210 nan 0.000 0.424 174 D N 0.617 121.033 120.400 0.026 0.000 2.363 174 D HA 0.136 4.775 4.640 -0.001 0.000 0.226 174 D C 1.677 177.990 176.300 0.021 0.000 1.020 174 D CA 1.061 55.073 54.000 0.019 0.000 0.892 174 D CB -0.127 40.683 40.800 0.017 0.000 0.900 174 D HN 0.505 nan 8.370 nan 0.000 0.531 175 G N 0.100 108.917 108.800 0.029 0.000 2.141 175 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.231 175 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.231 175 G C 0.372 175.289 174.900 0.028 0.000 0.984 175 G CA 0.129 45.242 45.100 0.021 0.000 0.660 175 G HN 0.279 nan 8.290 nan 0.000 0.525 176 T N 1.964 116.553 114.554 0.058 0.000 2.729 176 T HA 0.456 4.805 4.350 -0.001 0.000 0.296 176 T C 0.561 175.329 174.700 0.113 0.000 0.928 176 T CA -0.127 62.017 62.100 0.074 0.000 1.045 176 T CB 1.120 70.041 68.868 0.088 0.000 0.902 176 T HN 0.379 nan 8.240 nan 0.000 0.500 177 K N 3.111 123.523 120.400 0.019 0.000 2.326 177 K HA 0.408 4.727 4.320 -0.001 0.000 0.275 177 K C -0.463 176.118 176.600 -0.032 0.000 1.018 177 K CA -0.373 55.859 56.287 -0.092 0.000 0.962 177 K CB 0.410 32.797 32.500 -0.188 0.000 0.953 177 K HN 0.728 nan 8.250 nan 0.000 0.475 178 Y N -1.348 118.857 120.300 -0.158 0.000 2.655 178 Y HA 0.567 5.116 4.550 -0.002 0.000 0.336 178 Y C -1.719 174.102 175.900 -0.132 0.000 1.154 178 Y CA -1.690 56.345 58.100 -0.109 0.000 1.055 178 Y CB 0.891 39.371 38.460 0.034 0.000 1.295 178 Y HN 0.520 nan 8.280 nan 0.000 0.465 179 W N 0.537 122.051 121.300 0.357 0.000 2.666 179 W HA 0.666 5.326 4.660 0.000 0.000 0.334 179 W C -1.009 175.746 176.519 0.392 0.000 1.051 179 W CA -0.933 56.585 57.345 0.290 0.000 1.224 179 W CB 2.625 32.214 29.460 0.214 0.000 1.405 179 W HN 0.479 nan 8.180 nan 0.000 0.513 180 T N 2.869 117.789 114.554 0.610 0.000 2.756 180 T HA 0.452 4.801 4.350 -0.001 0.000 0.290 180 T C -0.569 174.370 174.700 0.398 0.000 0.985 180 T CA -0.481 61.885 62.100 0.443 0.000 0.955 180 T CB 0.694 69.760 68.868 0.330 0.000 0.930 180 T HN 0.095 nan 8.240 nan 0.000 0.451 181 V N 4.201 124.333 119.914 0.365 0.000 2.459 181 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 181 V C 0.208 176.495 176.094 0.321 0.000 1.029 181 V CA -1.017 61.458 62.300 0.292 0.000 0.874 181 V CB 1.817 33.761 31.823 0.203 0.000 0.985 181 V HN 0.706 nan 8.190 nan 0.000 0.438 182 K N 3.976 124.503 120.400 0.213 0.000 2.262 182 K HA 0.322 4.641 4.320 -0.001 0.000 0.282 182 K C -0.256 176.233 176.600 -0.186 0.000 1.066 182 K CA -0.380 55.877 56.287 -0.051 0.000 0.901 182 K CB 0.553 33.073 32.500 0.034 0.000 1.089 182 K HN 0.703 nan 8.250 nan 0.000 0.476 183 N N 0.861 119.389 118.700 -0.287 0.000 2.476 183 N HA 0.166 4.905 4.740 -0.001 0.000 0.276 183 N C -0.550 174.692 175.510 -0.448 0.000 1.204 183 N CA -0.460 52.313 53.050 -0.463 0.000 0.974 183 N CB 1.506 39.548 38.487 -0.742 0.000 1.204 183 N HN 0.548 nan 8.380 nan 0.000 0.543 184 S N 0.014 115.374 115.700 -0.568 0.000 2.526 184 S HA 0.262 4.731 4.470 -0.001 0.000 0.245 184 S C -0.366 174.087 174.600 -0.245 0.000 1.103 184 S CA -0.667 57.257 58.200 -0.460 0.000 1.095 184 S CB -0.479 62.342 63.200 -0.632 0.000 0.826 184 S HN 0.529 nan 8.310 nan 0.000 0.468 185 W N 2.076 123.177 121.300 -0.332 0.000 2.862 185 W HA 0.604 5.262 4.660 -0.003 0.000 0.426 185 W C 1.014 177.453 176.519 -0.133 0.000 0.950 185 W CA -0.640 56.527 57.345 -0.298 0.000 2.150 185 W CB -0.518 28.646 29.460 -0.494 0.000 1.161 185 W HN 0.696 nan 8.180 nan 0.000 0.696 186 G N 1.871 110.714 108.800 0.071 0.000 2.712 186 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.686 186 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.686 186 G C -1.220 173.754 174.900 0.122 0.000 1.321 186 G CA -0.569 44.578 45.100 0.080 0.000 0.813 186 G HN -0.117 nan 8.290 nan 0.000 0.599 187 P HA -0.008 nan 4.420 nan 0.000 0.230 187 P C 1.051 178.428 177.300 0.128 0.000 1.158 187 P CA 1.333 64.496 63.100 0.105 0.000 0.769 187 P CB 0.180 31.932 31.700 0.086 0.000 0.807 188 E N -1.324 118.959 120.200 0.138 0.000 2.347 188 E HA -0.074 4.275 4.350 -0.001 0.000 0.196 188 E C 0.514 177.218 176.600 0.173 0.000 1.008 188 E CA 0.448 56.923 56.400 0.126 0.000 0.852 188 E CB -0.423 29.342 29.700 0.108 0.000 0.783 188 E HN 0.354 nan 8.360 nan 0.000 0.505 189 W N 0.963 122.293 121.300 0.050 0.000 2.381 189 W HA 0.432 5.092 4.660 -0.000 0.000 0.329 189 W C 1.208 177.772 176.519 0.074 0.000 1.157 189 W CA 0.606 57.995 57.345 0.073 0.000 1.240 189 W CB 0.512 30.068 29.460 0.160 0.000 1.199 189 W HN 0.245 nan 8.180 nan 0.000 0.579 190 G N 3.385 111.627 108.800 -0.931 0.000 2.594 190 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.297 190 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.297 190 G C -0.381 174.359 174.900 -0.267 0.000 1.273 190 G CA 0.306 44.936 45.100 -0.783 0.000 0.974 190 G HN 0.699 nan 8.290 nan 0.000 0.552 191 E N 1.861 122.043 120.200 -0.030 0.000 1.924 191 E HA 0.385 4.735 4.350 -0.001 0.000 0.261 191 E C 0.228 176.931 176.600 0.171 0.000 1.088 191 E CA 0.001 56.428 56.400 0.046 0.000 0.909 191 E CB 0.097 29.851 29.700 0.091 0.000 1.112 191 E HN 0.514 nan 8.360 nan 0.000 0.425 192 K N 1.226 121.697 120.400 0.119 0.000 3.069 192 K HA -0.290 4.029 4.320 -0.001 0.000 0.267 192 K C 0.760 177.489 176.600 0.214 0.000 1.082 192 K CA 0.439 56.830 56.287 0.172 0.000 0.782 192 K CB -1.567 31.050 32.500 0.197 0.000 1.230 192 K HN 0.931 nan 8.250 nan 0.000 0.488 193 G N -1.648 107.264 108.800 0.186 0.000 2.213 193 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.226 193 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.226 193 G C -0.125 174.782 174.900 0.011 0.000 0.992 193 G CA 0.221 45.387 45.100 0.111 0.000 0.632 193 G HN 0.250 nan 8.290 nan 0.000 0.511 194 Y N -0.294 120.143 120.300 0.227 0.000 2.568 194 Y HA 0.822 5.371 4.550 -0.001 0.000 0.327 194 Y C 0.454 176.451 175.900 0.161 0.000 1.163 194 Y CA -0.969 57.256 58.100 0.208 0.000 1.219 194 Y CB 1.668 40.211 38.460 0.138 0.000 1.308 194 Y HN 0.244 nan 8.280 nan 0.000 0.503 195 I N 1.179 121.905 120.570 0.260 0.000 2.607 195 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 195 I C -1.334 174.778 176.117 -0.008 0.000 1.129 195 I CA -0.820 60.393 61.300 -0.145 0.000 1.042 195 I CB 1.324 38.990 38.000 -0.557 0.000 1.242 195 I HN 0.610 nan 8.210 nan 0.000 0.421 196 R N 7.728 128.216 120.500 -0.021 0.000 2.229 196 R HA 0.580 4.919 4.340 -0.001 0.000 0.328 196 R C -1.031 175.360 176.300 0.151 0.000 1.009 196 R CA -0.430 55.730 56.100 0.100 0.000 0.864 196 R CB 1.438 31.674 30.300 -0.106 0.000 1.085 196 R HN 0.583 nan 8.270 nan 0.000 0.453 197 M N 1.833 121.624 119.600 0.319 0.000 2.364 197 M HA 0.214 4.694 4.480 -0.001 0.000 0.334 197 M C -0.034 176.505 176.300 0.398 0.000 1.107 197 M CA -0.632 54.909 55.300 0.401 0.000 0.988 197 M CB 2.033 34.910 32.600 0.461 0.000 1.673 197 M HN 0.476 nan 8.290 nan 0.000 0.441 198 E N 3.046 123.428 120.200 0.303 0.000 2.529 198 E HA -0.013 4.337 4.350 -0.001 0.000 0.259 198 E C -0.583 176.124 176.600 0.178 0.000 0.966 198 E CA 0.350 56.868 56.400 0.196 0.000 0.937 198 E CB 0.828 30.602 29.700 0.123 0.000 0.923 198 E HN 0.503 nan 8.360 nan 0.000 0.468 199 R N 2.732 123.215 120.500 -0.029 0.000 2.664 199 R HA 0.432 4.772 4.340 -0.001 0.000 0.286 199 R C -0.063 176.156 176.300 -0.135 0.000 0.967 199 R CA 0.255 56.195 56.100 -0.267 0.000 0.933 199 R CB 1.216 30.920 30.300 -0.993 0.000 1.146 199 R HN 0.734 nan 8.270 nan 0.000 0.468 200 G N 4.390 113.166 108.800 -0.040 0.000 2.314 200 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.292 200 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.292 200 G C 0.151 175.063 174.900 0.020 0.000 1.059 200 G CA 0.648 45.740 45.100 -0.013 0.000 0.982 200 G HN 0.685 nan 8.290 nan 0.000 0.505 201 I N -2.747 117.863 120.570 0.066 0.000 3.322 201 I HA 0.600 4.770 4.170 -0.001 0.000 0.296 201 I C 1.654 177.800 176.117 0.049 0.000 1.101 201 I CA -0.179 61.155 61.300 0.058 0.000 1.166 201 I CB 0.656 38.705 38.000 0.081 0.000 1.475 201 I HN 0.244 nan 8.210 nan 0.000 0.665 202 S N -0.946 114.779 115.700 0.040 0.000 2.607 202 S HA 0.062 4.532 4.470 -0.001 0.000 0.224 202 S C 0.064 174.688 174.600 0.039 0.000 0.969 202 S CA -0.027 58.193 58.200 0.034 0.000 0.927 202 S CB -0.836 62.379 63.200 0.026 0.000 0.772 202 S HN 0.685 nan 8.310 nan 0.000 0.533 203 D N 2.125 122.556 120.400 0.051 0.000 2.233 203 D HA 0.236 4.875 4.640 -0.001 0.000 0.240 203 D C 0.964 177.299 176.300 0.059 0.000 1.074 203 D CA -0.514 53.517 54.000 0.052 0.000 0.838 203 D CB 1.700 42.535 40.800 0.059 0.000 1.124 203 D HN 0.399 nan 8.370 nan 0.000 0.475 204 K N 1.298 121.728 120.400 0.049 0.000 2.209 204 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 204 K C 0.687 177.322 176.600 0.059 0.000 1.048 204 K CA 1.235 57.553 56.287 0.051 0.000 0.940 204 K CB 0.112 32.635 32.500 0.039 0.000 0.729 204 K HN 0.129 nan 8.250 nan 0.000 0.451 205 E N 0.925 121.158 120.200 0.055 0.000 2.338 205 E HA 0.063 4.413 4.350 -0.001 0.000 0.197 205 E C 0.724 177.367 176.600 0.070 0.000 1.007 205 E CA 0.807 57.239 56.400 0.052 0.000 0.849 205 E CB -0.002 29.725 29.700 0.044 0.000 0.774 205 E HN 0.566 nan 8.360 nan 0.000 0.506 206 G N 0.266 109.126 108.800 0.099 0.000 2.730 206 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 206 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 206 G C -0.850 174.137 174.900 0.146 0.000 1.343 206 G CA -0.611 44.577 45.100 0.147 0.000 0.826 206 G HN 0.170 nan 8.290 nan 0.000 0.582 207 L N 0.802 122.146 121.223 0.203 0.000 2.513 207 L HA 0.425 4.764 4.340 -0.001 0.000 0.272 207 L C 1.710 178.699 176.870 0.199 0.000 1.187 207 L CA 1.218 56.188 54.840 0.217 0.000 0.895 207 L CB -0.245 41.990 42.059 0.294 0.000 1.147 207 L HN 1.692 nan 8.230 nan 0.000 0.483 208 c N 3.084 121.790 118.600 0.178 0.000 4.326 208 c HA -0.139 4.430 4.570 -0.001 0.000 0.284 208 c C 1.470 175.587 174.090 0.046 0.000 1.419 208 c CA 0.492 56.891 56.329 0.116 0.000 1.920 208 c CB -2.823 39.745 42.510 0.096 0.000 1.306 208 c HN 1.745 nan 8.230 nan 0.000 0.786 209 G N -0.483 108.353 108.800 0.059 0.000 2.143 209 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.248 209 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.248 209 G C 0.563 175.464 174.900 0.002 0.000 0.991 209 G CA 0.450 45.567 45.100 0.029 0.000 0.689 209 G HN 0.977 nan 8.290 nan 0.000 0.522 210 I N -0.128 120.444 120.570 0.002 0.000 2.502 210 I HA -0.052 4.118 4.170 -0.001 0.000 0.258 210 I C 2.454 178.511 176.117 -0.099 0.000 1.172 210 I CA 2.021 63.281 61.300 -0.066 0.000 1.430 210 I CB -0.014 37.935 38.000 -0.086 0.000 1.086 210 I HN 0.425 nan 8.210 nan 0.000 0.440 211 A N -0.451 122.347 122.820 -0.036 0.000 2.308 211 A HA 0.124 4.443 4.320 -0.001 0.000 0.217 211 A C 2.018 179.594 177.584 -0.013 0.000 1.216 211 A CA -0.071 51.949 52.037 -0.029 0.000 0.864 211 A CB -0.241 18.780 19.000 0.034 0.000 0.902 211 A HN 0.409 nan 8.150 nan 0.000 0.499 212 M N -0.593 118.999 119.600 -0.013 0.000 2.200 212 M HA 0.011 4.490 4.480 -0.001 0.000 0.265 212 M C 0.055 176.346 176.300 -0.013 0.000 1.066 212 M CA 1.227 56.523 55.300 -0.007 0.000 1.127 212 M CB 0.090 32.688 32.600 -0.004 0.000 1.379 212 M HN 0.271 nan 8.290 nan 0.000 0.420 213 E N 0.449 120.634 120.200 -0.024 0.000 3.626 213 E HA 0.431 4.780 4.350 -0.001 0.000 0.245 213 E C -1.272 175.315 176.600 -0.020 0.000 1.236 213 E CA -0.376 56.011 56.400 -0.021 0.000 1.072 213 E CB 1.201 30.887 29.700 -0.024 0.000 1.309 213 E HN 0.202 nan 8.360 nan 0.000 0.400 214 A N 1.525 124.337 122.820 -0.013 0.000 2.305 214 A HA 0.773 5.093 4.320 -0.001 0.000 0.322 214 A C 0.035 177.645 177.584 0.043 0.000 1.187 214 A CA -0.414 51.625 52.037 0.004 0.000 0.825 214 A CB 0.921 19.907 19.000 -0.024 0.000 1.164 214 A HN 0.365 nan 8.150 nan 0.000 0.498 215 S N 0.384 116.135 115.700 0.085 0.000 2.596 215 S HA 0.873 5.342 4.470 -0.001 0.000 0.270 215 S C -0.969 173.667 174.600 0.060 0.000 1.155 215 S CA -0.614 57.593 58.200 0.011 0.000 0.827 215 S CB 1.150 64.376 63.200 0.042 0.000 1.130 215 S HN 1.672 nan 8.310 nan 0.000 0.467 216 Y N -2.337 117.863 120.300 -0.165 0.000 2.638 216 Y HA 0.876 5.426 4.550 -0.000 0.000 0.335 216 Y C -3.391 172.126 175.900 -0.639 0.000 1.155 216 Y CA -2.513 55.379 58.100 -0.347 0.000 1.046 216 Y CB 0.615 38.968 38.460 -0.178 0.000 1.303 216 Y HN 0.574 nan 8.280 nan 0.000 0.460 217 P HA 0.458 nan 4.420 nan 0.000 0.279 217 P C -0.856 176.385 177.300 -0.100 0.000 1.252 217 P CA -0.185 62.634 63.100 -0.468 0.000 0.811 217 P CB 2.269 33.759 31.700 -0.350 0.000 1.035 218 I N 1.427 121.942 120.570 -0.093 0.000 2.404 218 I HA 0.426 4.595 4.170 -0.001 0.000 0.293 218 I C 0.479 176.580 176.117 -0.027 0.000 0.992 218 I CA -0.495 60.792 61.300 -0.022 0.000 1.149 218 I CB 1.797 39.774 38.000 -0.038 0.000 1.315 218 I HN 0.256 nan 8.210 nan 0.000 0.446 219 K N 6.209 126.598 120.400 -0.018 0.000 2.731 219 K HA 0.340 4.660 4.320 -0.001 0.000 0.257 219 K C -0.288 176.304 176.600 -0.015 0.000 1.032 219 K CA -0.469 55.808 56.287 -0.018 0.000 0.983 219 K CB 1.238 33.725 32.500 -0.021 0.000 1.248 219 K HN 0.527 nan 8.250 nan 0.000 0.484 220 K N 0.366 120.759 120.400 -0.011 0.000 2.128 220 K HA 0.039 4.359 4.320 -0.001 0.000 0.202 220 K C 0.920 177.517 176.600 -0.006 0.000 1.050 220 K CA 0.255 56.537 56.287 -0.008 0.000 0.966 220 K CB 0.265 32.761 32.500 -0.007 0.000 0.759 220 K HN 0.386 nan 8.250 nan 0.000 0.454 221 S N 0.379 116.076 115.700 -0.006 0.000 2.592 221 S HA 0.063 4.533 4.470 -0.001 0.000 0.271 221 S C 0.582 175.180 174.600 -0.003 0.000 1.326 221 S CA -0.579 57.619 58.200 -0.003 0.000 1.024 221 S CB 1.082 64.280 63.200 -0.003 0.000 0.921 221 S HN 0.118 nan 8.310 nan 0.000 0.527 222 S N 3.157 118.857 115.700 0.000 0.000 2.660 222 S HA 0.142 4.612 4.470 -0.001 0.000 0.227 222 S C 0.411 175.012 174.600 0.003 0.000 0.948 222 S CA -0.618 57.583 58.200 0.002 0.000 0.948 222 S CB -0.723 62.479 63.200 0.004 0.000 0.779 222 S HN 0.819 nan 8.310 nan 0.000 0.487 223 N N 0.899 119.600 118.700 0.002 0.000 2.577 223 N HA 0.387 5.127 4.740 -0.001 0.000 0.285 223 N C -1.285 174.227 175.510 0.003 0.000 1.309 223 N CA -0.605 52.447 53.050 0.003 0.000 0.798 223 N CB 0.925 39.414 38.487 0.003 0.000 1.463 223 N HN -0.128 nan 8.380 nan 0.000 0.518 224 N N 0.000 118.703 118.700 0.005 0.000 1.763 224 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 224 N CA 0.000 53.053 53.050 0.006 0.000 0.885 224 N CB 0.000 38.492 38.487 0.008 0.000 1.341 224 N HN 0.000 nan 8.380 nan 0.000 0.667