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_B 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 SSNNPS 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 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 V N 1.695 121.597 119.914 -0.021 0.000 2.763 2 V HA 0.481 4.602 4.120 0.001 0.000 0.306 2 V C -1.595 174.483 176.094 -0.026 0.000 1.059 2 V CA -1.152 61.134 62.300 -0.023 0.000 1.138 2 V CB -0.626 31.180 31.823 -0.028 0.000 0.940 2 V HN 0.768 nan 8.190 nan 0.000 0.489 3 P HA 0.297 nan 4.420 nan 0.000 0.269 3 P C -0.003 177.282 177.300 -0.025 0.000 1.215 3 P CA -0.013 63.073 63.100 -0.024 0.000 0.780 3 P CB 0.618 32.300 31.700 -0.030 0.000 0.898 4 A N 2.159 124.979 122.820 0.001 0.000 2.448 4 A HA 0.482 4.802 4.320 0.001 0.000 0.239 4 A C 0.548 178.129 177.584 -0.005 0.000 1.080 4 A CA 0.450 52.494 52.037 0.012 0.000 0.779 4 A CB -0.433 18.615 19.000 0.080 0.000 1.026 4 A HN 0.776 nan 8.150 nan 0.000 0.499 5 S N -0.896 114.678 115.700 -0.210 0.000 2.567 5 S HA 0.630 5.101 4.470 0.001 0.000 0.270 5 S C -1.191 172.955 174.600 -0.756 0.000 1.152 5 S CA -0.192 57.664 58.200 -0.573 0.000 0.835 5 S CB 1.166 64.161 63.200 -0.342 0.000 1.115 5 S HN 2.091 nan 8.310 nan 0.000 0.459 6 V N 1.011 120.296 119.914 -1.048 0.000 2.851 6 V HA 0.725 4.845 4.120 0.001 0.000 0.307 6 V C -2.152 173.540 176.094 -0.669 0.000 1.129 6 V CA -0.335 61.456 62.300 -0.848 0.000 0.932 6 V CB 2.070 33.349 31.823 -0.906 0.000 1.024 6 V HN 1.119 nan 8.190 nan 0.000 0.426 7 D N 4.623 124.674 120.400 -0.582 0.000 2.358 7 D HA 0.262 4.902 4.640 0.001 0.000 0.253 7 D C 0.232 176.337 176.300 -0.326 0.000 1.288 7 D CA -0.335 53.464 54.000 -0.335 0.000 0.950 7 D CB 0.988 41.666 40.800 -0.204 0.000 1.197 7 D HN 0.617 nan 8.370 nan 0.000 0.550 8 W N 2.525 123.809 121.300 -0.027 0.000 2.421 8 W HA -0.030 4.631 4.660 0.001 0.000 0.270 8 W C 2.181 178.697 176.519 -0.004 0.000 1.233 8 W CA 0.067 57.409 57.345 -0.004 0.000 1.226 8 W CB 0.239 29.716 29.460 0.028 0.000 1.121 8 W HN 0.283 nan 8.180 nan 0.000 0.579 9 R N 0.448 121.029 120.500 0.135 0.000 2.066 9 R HA -0.122 4.218 4.340 0.001 0.000 0.232 9 R C 2.056 178.379 176.300 0.038 0.000 1.131 9 R CA 1.455 57.598 56.100 0.071 0.000 0.955 9 R CB -0.520 29.745 30.300 -0.059 0.000 0.851 9 R HN 0.097 nan 8.270 nan 0.000 0.432 10 K N 1.390 121.779 120.400 -0.019 0.000 2.097 10 K HA -0.115 4.205 4.320 0.001 0.000 0.205 10 K C 1.526 178.121 176.600 -0.009 0.000 1.050 10 K CA 1.337 57.605 56.287 -0.032 0.000 0.938 10 K CB 0.161 32.615 32.500 -0.077 0.000 0.718 10 K HN -0.007 nan 8.250 nan 0.000 0.442 11 K N -0.732 119.667 120.400 -0.001 0.000 2.504 11 K HA -0.016 4.304 4.320 0.001 0.000 0.195 11 K C 0.690 177.365 176.600 0.126 0.000 1.036 11 K CA 0.675 56.991 56.287 0.048 0.000 0.984 11 K CB 0.173 32.702 32.500 0.048 0.000 0.788 11 K HN 0.491 nan 8.250 nan 0.000 0.488 12 G N 0.475 109.347 108.800 0.121 0.000 2.137 12 G HA2 -0.294 3.667 3.960 0.001 0.000 0.237 12 G HA3 -0.294 3.667 3.960 0.001 0.000 0.237 12 G C 0.482 175.463 174.900 0.135 0.000 1.002 12 G CA 0.208 45.375 45.100 0.112 0.000 0.702 12 G HN 0.391 nan 8.290 nan 0.000 0.515 13 A N -0.792 122.147 122.820 0.198 0.000 2.465 13 A HA 0.706 5.027 4.320 0.001 0.000 0.255 13 A C 0.572 178.227 177.584 0.118 0.000 1.274 13 A CA 0.777 52.901 52.037 0.146 0.000 0.920 13 A CB 0.644 19.732 19.000 0.146 0.000 1.033 13 A HN 1.066 nan 8.150 nan 0.000 0.516 14 V N 1.111 121.111 119.914 0.143 0.000 2.588 14 V HA 0.426 4.546 4.120 0.001 0.000 0.304 14 V C 0.540 176.712 176.094 0.130 0.000 1.042 14 V CA -0.259 62.129 62.300 0.147 0.000 0.877 14 V CB 1.532 33.483 31.823 0.213 0.000 0.996 14 V HN 0.499 nan 8.190 nan 0.000 0.425 15 T N 1.020 115.638 114.554 0.107 0.000 2.764 15 T HA 0.436 4.786 4.350 0.001 0.000 0.284 15 T C 0.647 175.415 174.700 0.113 0.000 0.987 15 T CA 0.015 62.168 62.100 0.090 0.000 0.946 15 T CB 1.108 70.010 68.868 0.056 0.000 1.094 15 T HN 0.980 nan 8.240 nan 0.000 0.532 16 S N -0.296 115.459 115.700 0.091 0.000 2.569 16 S HA 0.242 4.713 4.470 0.001 0.000 0.274 16 S C 0.206 174.844 174.600 0.063 0.000 1.353 16 S CA -1.015 57.241 58.200 0.092 0.000 1.023 16 S CB -0.130 63.113 63.200 0.072 0.000 0.876 16 S HN 0.689 nan 8.310 nan 0.000 0.540 17 V N 3.432 123.368 119.914 0.036 0.000 2.555 17 V HA 0.283 4.404 4.120 0.001 0.000 0.286 17 V C 0.488 176.566 176.094 -0.027 0.000 1.044 17 V CA -0.221 62.045 62.300 -0.058 0.000 1.026 17 V CB 0.500 32.251 31.823 -0.120 0.000 0.981 17 V HN 0.804 nan 8.190 nan 0.000 0.480 18 K N 2.814 123.181 120.400 -0.055 0.000 2.245 18 K HA 0.533 4.854 4.320 0.001 0.000 0.234 18 K C -0.715 175.775 176.600 -0.183 0.000 1.021 18 K CA -0.768 55.485 56.287 -0.056 0.000 0.898 18 K CB 1.427 33.968 32.500 0.069 0.000 1.163 18 K HN 0.635 nan 8.250 nan 0.000 0.459 19 D N 1.513 121.795 120.400 -0.197 0.000 2.620 19 D HA 0.042 4.682 4.640 0.001 0.000 0.252 19 D C 0.500 176.604 176.300 -0.326 0.000 1.207 19 D CA -0.182 53.700 54.000 -0.197 0.000 0.884 19 D CB 1.318 42.092 40.800 -0.043 0.000 1.262 19 D HN 0.517 nan 8.370 nan 0.000 0.552 20 Q N 2.895 122.343 119.800 -0.587 0.000 2.437 20 Q HA 0.127 4.467 4.340 0.001 0.000 0.210 20 Q C 1.088 177.118 176.000 0.050 0.000 0.972 20 Q CA 0.701 56.155 55.803 -0.582 0.000 0.903 20 Q CB -0.003 28.321 28.738 -0.690 0.000 0.967 20 Q HN 0.592 nan 8.270 nan 0.000 0.486 21 G N 1.389 110.196 108.800 0.012 0.000 2.575 21 G HA2 -0.299 3.661 3.960 0.001 0.000 0.267 21 G HA3 -0.299 3.661 3.960 0.001 0.000 0.267 21 G C -0.465 174.450 174.900 0.025 0.000 1.264 21 G CA 0.053 45.183 45.100 0.050 0.000 0.935 21 G HN 0.350 nan 8.290 nan 0.000 0.568 22 Q N 0.007 119.827 119.800 0.034 0.000 3.247 22 Q HA 0.433 4.773 4.340 0.001 0.000 0.326 22 Q C 0.058 176.093 176.000 0.058 0.000 1.402 22 Q CA 0.435 56.249 55.803 0.019 0.000 0.994 22 Q CB -0.284 28.457 28.738 0.005 0.000 1.647 22 Q HN 0.973 nan 8.270 nan 0.000 0.523 23 c N -1.037 117.620 118.600 0.095 0.000 2.642 23 c HA 0.641 5.211 4.570 0.001 0.000 0.344 23 c C 0.918 175.101 174.090 0.154 0.000 1.110 23 c CA -0.648 55.764 56.329 0.138 0.000 1.298 23 c CB 1.040 43.665 42.510 0.191 0.000 1.827 23 c HN 0.690 nan 8.230 nan 0.000 0.467 24 G N 4.156 113.051 108.800 0.158 0.000 3.197 24 G HA2 0.305 4.265 3.960 0.001 0.000 0.257 24 G HA3 0.305 4.265 3.960 0.001 0.000 0.257 24 G C 0.807 175.877 174.900 0.285 0.000 0.835 24 G CA 0.484 45.698 45.100 0.191 0.000 2.001 24 G HN 1.344 nan 8.290 nan 0.000 0.625 25 S N -0.963 114.854 115.700 0.194 0.000 2.574 25 S HA -0.037 4.434 4.470 0.001 0.000 0.242 25 S C 2.137 176.647 174.600 -0.149 0.000 0.982 25 S CA 0.168 58.350 58.200 -0.030 0.000 0.977 25 S CB -0.813 62.428 63.200 0.067 0.000 0.814 25 S HN 0.785 nan 8.310 nan 0.000 0.464 26 C N 1.294 120.631 119.300 0.062 0.000 2.403 26 C HA -0.102 4.358 4.460 0.001 0.000 0.277 26 C C 2.686 177.632 174.990 -0.073 0.000 1.248 26 C CA 0.686 59.715 59.018 0.018 0.000 1.762 26 C CB -2.045 25.765 27.740 0.116 0.000 2.014 26 C HN 0.882 nan 8.230 nan 0.000 0.486 27 W N 2.439 123.715 121.300 -0.040 0.000 2.342 27 W HA 0.006 4.666 4.660 0.001 0.000 0.297 27 W C 2.239 178.656 176.519 -0.169 0.000 1.213 27 W CA 1.444 58.713 57.345 -0.127 0.000 1.251 27 W CB -1.580 27.807 29.460 -0.122 0.000 1.136 27 W HN 0.491 nan 8.180 nan 0.000 0.526 28 A N 0.871 122.975 122.820 -1.193 0.000 1.898 28 A HA -0.067 4.254 4.320 0.001 0.000 0.216 28 A C 1.901 179.067 177.584 -0.697 0.000 1.181 28 A CA 1.438 52.785 52.037 -1.150 0.000 0.620 28 A CB -1.379 16.706 19.000 -1.526 0.000 0.819 28 A HN 0.195 nan 8.150 nan 0.000 0.442 29 F N 0.196 119.817 119.950 -0.549 0.000 2.134 29 F HA -0.143 4.384 4.527 0.000 0.000 0.299 29 F C 2.992 178.607 175.800 -0.309 0.000 1.097 29 F CA 1.592 59.349 58.000 -0.404 0.000 1.264 29 F CB -0.506 38.261 39.000 -0.388 0.000 1.001 29 F HN 0.271 nan 8.300 nan 0.000 0.479 30 S N -0.600 115.019 115.700 -0.136 0.000 2.359 30 S HA -0.204 4.266 4.470 0.001 0.000 0.224 30 S C 2.156 176.668 174.600 -0.146 0.000 1.035 30 S CA 2.164 60.279 58.200 -0.142 0.000 1.018 30 S CB -0.623 62.482 63.200 -0.158 0.000 0.876 30 S HN 0.390 nan 8.310 nan 0.000 0.448 31 T N 2.952 117.350 114.554 -0.260 0.000 2.684 31 T HA -0.033 4.317 4.350 0.001 0.000 0.267 31 T C 1.768 176.375 174.700 -0.155 0.000 1.036 31 T CA 1.461 63.337 62.100 -0.373 0.000 1.148 31 T CB -0.344 68.202 68.868 -0.537 0.000 0.863 31 T HN 0.313 nan 8.240 nan 0.000 0.436 32 I N 1.252 121.695 120.570 -0.211 0.000 2.361 32 I HA -0.104 4.067 4.170 0.001 0.000 0.251 32 I C 2.522 178.598 176.117 -0.069 0.000 1.133 32 I CA 0.905 62.111 61.300 -0.156 0.000 1.413 32 I CB -1.418 36.410 38.000 -0.287 0.000 1.073 32 I HN 0.130 nan 8.210 nan 0.000 0.424 33 V N 1.367 121.249 119.914 -0.054 0.000 2.343 33 V HA -0.259 3.861 4.120 0.001 0.000 0.247 33 V C 2.811 178.915 176.094 0.018 0.000 1.051 33 V CA 1.835 64.132 62.300 -0.005 0.000 1.036 33 V CB -1.111 30.717 31.823 0.009 0.000 0.654 33 V HN 0.462 nan 8.190 nan 0.000 0.451 34 A N -0.389 122.470 122.820 0.064 0.000 1.930 34 A HA -0.124 4.197 4.320 0.001 0.000 0.217 34 A C 2.366 179.993 177.584 0.072 0.000 1.175 34 A CA 1.925 54.019 52.037 0.095 0.000 0.627 34 A CB -0.556 18.604 19.000 0.268 0.000 0.815 34 A HN 0.342 nan 8.150 nan 0.000 0.443 35 V N 0.074 120.062 119.914 0.122 0.000 2.379 35 V HA -0.234 3.886 4.120 0.001 0.000 0.245 35 V C 2.349 178.450 176.094 0.012 0.000 1.044 35 V CA 2.126 64.475 62.300 0.082 0.000 1.036 35 V CB -0.871 31.018 31.823 0.110 0.000 0.664 35 V HN 0.623 nan 8.190 nan 0.000 0.453 36 E N 0.435 120.634 120.200 -0.001 0.000 2.118 36 E HA -0.174 4.176 4.350 0.001 0.000 0.195 36 E C 2.292 178.874 176.600 -0.029 0.000 0.992 36 E CA 1.311 57.704 56.400 -0.012 0.000 0.804 36 E CB -0.463 29.233 29.700 -0.008 0.000 0.741 36 E HN 0.657 nan 8.360 nan 0.000 0.458 37 G N 1.509 110.276 108.800 -0.056 0.000 2.434 37 G HA2 -0.254 3.706 3.960 0.001 0.000 0.214 37 G HA3 -0.254 3.706 3.960 0.001 0.000 0.214 37 G C 1.602 176.387 174.900 -0.193 0.000 1.202 37 G CA 0.439 45.456 45.100 -0.139 0.000 0.788 37 G HN 0.224 nan 8.290 nan 0.000 0.539 38 I N 0.803 121.272 120.570 -0.167 0.000 2.454 38 I HA -0.171 4.000 4.170 0.001 0.000 0.254 38 I C 2.461 178.522 176.117 -0.093 0.000 1.156 38 I CA 1.450 62.656 61.300 -0.157 0.000 1.433 38 I CB -0.083 37.849 38.000 -0.114 0.000 1.082 38 I HN 0.229 nan 8.210 nan 0.000 0.432 39 N N 0.477 119.142 118.700 -0.057 0.000 2.084 39 N HA -0.292 4.449 4.740 0.001 0.000 0.190 39 N C 1.963 177.458 175.510 -0.025 0.000 1.030 39 N CA 1.510 54.542 53.050 -0.030 0.000 0.849 39 N CB -0.232 38.247 38.487 -0.013 0.000 1.012 39 N HN 0.306 nan 8.380 nan 0.000 0.423 40 Q N 0.400 120.183 119.800 -0.027 0.000 2.119 40 Q HA -0.061 4.280 4.340 0.001 0.000 0.201 40 Q C 2.045 178.045 176.000 -0.001 0.000 0.972 40 Q CA 1.047 56.849 55.803 -0.003 0.000 0.847 40 Q CB -0.196 28.552 28.738 0.016 0.000 0.903 40 Q HN 0.568 nan 8.270 nan 0.000 0.433 41 I N 0.735 121.279 120.570 -0.044 0.000 2.286 41 I HA -0.267 3.903 4.170 0.001 0.000 0.248 41 I C 2.152 178.264 176.117 -0.008 0.000 1.115 41 I CA 1.075 62.357 61.300 -0.031 0.000 1.392 41 I CB -0.097 37.813 38.000 -0.151 0.000 1.065 41 I HN 0.027 nan 8.210 nan 0.000 0.418 42 K N -0.075 120.311 120.400 -0.023 0.000 2.262 42 K HA 0.026 4.346 4.320 0.001 0.000 0.200 42 K C 1.877 178.478 176.600 0.001 0.000 1.049 42 K CA 1.583 57.864 56.287 -0.010 0.000 0.979 42 K CB -0.286 32.203 32.500 -0.018 0.000 0.773 42 K HN 0.419 nan 8.250 nan 0.000 0.474 43 T N -2.892 111.663 114.554 0.003 0.000 3.010 43 T HA 0.090 4.440 4.350 0.001 0.000 0.257 43 T C 0.588 175.297 174.700 0.015 0.000 1.020 43 T CA 0.191 62.296 62.100 0.008 0.000 0.938 43 T CB -0.005 68.867 68.868 0.006 0.000 1.049 43 T HN 0.098 nan 8.240 nan 0.000 0.522 44 N N 0.522 119.234 118.700 0.020 0.000 2.800 44 N HA -0.177 4.563 4.740 0.001 0.000 0.250 44 N C -0.414 175.112 175.510 0.028 0.000 1.078 44 N CA 1.305 54.373 53.050 0.029 0.000 0.804 44 N CB -1.255 37.249 38.487 0.028 0.000 1.135 44 N HN 0.790 nan 8.380 nan 0.000 0.565 45 K N 0.416 120.830 120.400 0.023 0.000 2.426 45 K HA 0.485 4.805 4.320 0.001 0.000 0.254 45 K C -1.237 175.376 176.600 0.023 0.000 0.936 45 K CA -0.904 55.397 56.287 0.023 0.000 0.801 45 K CB 0.839 33.350 32.500 0.018 0.000 1.139 45 K HN 0.079 nan 8.250 nan 0.000 0.424 46 L N 5.622 126.862 121.223 0.029 0.000 2.278 46 L HA 0.369 4.709 4.340 0.001 0.000 0.287 46 L C -1.408 175.476 176.870 0.025 0.000 1.072 46 L CA -0.110 54.748 54.840 0.030 0.000 0.819 46 L CB 1.190 43.274 42.059 0.042 0.000 1.176 46 L HN 0.407 nan 8.230 nan 0.000 0.435 47 V N 4.094 124.019 119.914 0.018 0.000 2.495 47 V HA 0.480 4.600 4.120 0.001 0.000 0.298 47 V C 0.181 176.282 176.094 0.010 0.000 1.031 47 V CA -0.663 61.647 62.300 0.015 0.000 0.871 47 V CB 1.836 33.666 31.823 0.012 0.000 0.988 47 V HN 0.808 nan 8.190 nan 0.000 0.432 48 S N 5.434 121.141 115.700 0.011 0.000 2.523 48 S HA 0.639 5.109 4.470 0.001 0.000 0.275 48 S C -0.221 174.371 174.600 -0.013 0.000 1.281 48 S CA -0.362 57.838 58.200 0.000 0.000 1.050 48 S CB 0.396 63.602 63.200 0.010 0.000 0.937 48 S HN 0.465 nan 8.310 nan 0.000 0.492 49 L N 1.569 122.767 121.223 -0.042 0.000 2.331 49 L HA 0.530 4.870 4.340 0.001 0.000 0.268 49 L C 0.661 177.463 176.870 -0.114 0.000 1.015 49 L CA -0.800 54.005 54.840 -0.058 0.000 0.807 49 L CB 1.230 43.256 42.059 -0.055 0.000 1.293 49 L HN 0.484 nan 8.230 nan 0.000 0.451 50 S N -0.167 115.465 115.700 -0.114 0.000 2.416 50 S HA 0.100 4.570 4.470 0.001 0.000 0.302 50 S C 0.665 175.063 174.600 -0.336 0.000 1.120 50 S CA -0.452 57.636 58.200 -0.188 0.000 1.067 50 S CB 0.192 63.308 63.200 -0.139 0.000 1.057 50 S HN 0.592 nan 8.310 nan 0.000 0.518 51 E N 2.935 122.855 120.200 -0.467 0.000 2.152 51 E HA -0.101 4.249 4.350 0.001 0.000 0.192 51 E C 1.909 178.205 176.600 -0.507 0.000 0.983 51 E CA 0.741 56.723 56.400 -0.696 0.000 0.818 51 E CB -0.080 28.810 29.700 -1.351 0.000 0.758 51 E HN 0.665 nan 8.360 nan 0.000 0.467 52 Q N 0.979 120.583 119.800 -0.327 0.000 2.135 52 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 52 Q C 1.923 177.504 176.000 -0.698 0.000 0.981 52 Q CA 1.773 57.362 55.803 -0.356 0.000 0.856 52 Q CB -0.080 28.510 28.738 -0.247 0.000 0.902 52 Q HN 0.395 nan 8.270 nan 0.000 0.425 53 E N -0.628 119.009 120.200 -0.937 0.000 2.077 53 E HA -0.193 4.158 4.350 0.001 0.000 0.193 53 E C 1.831 178.145 176.600 -0.477 0.000 0.989 53 E CA 1.138 56.984 56.400 -0.923 0.000 0.800 53 E CB -0.135 29.250 29.700 -0.525 0.000 0.746 53 E HN 0.447 nan 8.360 nan 0.000 0.452 54 L N 0.216 121.173 121.223 -0.442 0.000 1.994 54 L HA -0.188 4.152 4.340 0.001 0.000 0.208 54 L C 2.611 179.333 176.870 -0.247 0.000 1.071 54 L CA 0.866 55.448 54.840 -0.430 0.000 0.745 54 L CB -0.511 41.271 42.059 -0.462 0.000 0.892 54 L HN 0.099 nan 8.230 nan 0.000 0.431 55 V N 0.155 119.901 119.914 -0.279 0.000 2.252 55 V HA -0.344 3.776 4.120 0.001 0.000 0.249 55 V C 2.132 178.203 176.094 -0.038 0.000 1.056 55 V CA 2.215 64.477 62.300 -0.064 0.000 1.022 55 V CB -0.534 31.223 31.823 -0.110 0.000 0.641 55 V HN 0.469 nan 8.190 nan 0.000 0.445 56 D N -0.996 119.324 120.400 -0.133 0.000 2.123 56 D HA -0.087 4.553 4.640 0.001 0.000 0.200 56 D C 1.999 178.282 176.300 -0.027 0.000 0.976 56 D CA 1.675 55.644 54.000 -0.050 0.000 0.831 56 D CB -0.269 40.540 40.800 0.014 0.000 0.974 56 D HN 0.506 nan 8.370 nan 0.000 0.469 57 c N 0.160 118.702 118.600 -0.097 0.000 2.558 57 c HA 0.089 4.659 4.570 0.001 0.000 0.288 57 c C 1.055 174.993 174.090 -0.254 0.000 1.338 57 c CA -0.717 55.579 56.329 -0.056 0.000 1.760 57 c CB -0.182 42.417 42.510 0.150 0.000 2.159 57 c HN 0.163 nan 8.230 nan 0.000 0.518 58 D N 2.070 122.050 120.400 -0.700 0.000 2.508 58 D HA 0.072 4.712 4.640 0.001 0.000 0.224 58 D C 1.098 177.238 176.300 -0.268 0.000 1.171 58 D CA 0.369 53.873 54.000 -0.826 0.000 1.006 58 D CB 0.230 40.414 40.800 -1.026 0.000 1.073 58 D HN 0.535 nan 8.370 nan 0.000 0.513 59 T N -1.252 113.227 114.554 -0.125 0.000 3.085 59 T HA 0.096 4.446 4.350 0.001 0.000 0.264 59 T C 1.051 175.698 174.700 -0.088 0.000 1.019 59 T CA -0.458 61.586 62.100 -0.094 0.000 0.910 59 T CB 0.282 69.124 68.868 -0.044 0.000 1.059 59 T HN -0.017 nan 8.240 nan 0.000 0.542 60 D N 2.225 122.583 120.400 -0.069 0.000 2.117 60 D HA -0.065 4.575 4.640 0.001 0.000 0.197 60 D C 2.044 178.237 176.300 -0.179 0.000 0.987 60 D CA 1.416 55.363 54.000 -0.088 0.000 0.829 60 D CB 0.225 40.992 40.800 -0.056 0.000 0.961 60 D HN 0.599 nan 8.370 nan 0.000 0.460 61 Q N -0.971 118.669 119.800 -0.266 0.000 2.527 61 Q HA 0.095 4.435 4.340 0.001 0.000 0.252 61 Q C 0.155 175.960 176.000 -0.325 0.000 0.827 61 Q CA -0.379 55.193 55.803 -0.384 0.000 0.979 61 Q CB 0.549 28.792 28.738 -0.824 0.000 1.248 61 Q HN 0.071 nan 8.270 nan 0.000 0.578 62 N N 2.320 120.807 118.700 -0.354 0.000 2.479 62 N HA 0.020 4.760 4.740 0.001 0.000 0.257 62 N C -0.293 174.991 175.510 -0.377 0.000 1.232 62 N CA 0.646 53.369 53.050 -0.544 0.000 0.920 62 N CB 0.604 38.520 38.487 -0.950 0.000 1.105 62 N HN 0.192 nan 8.380 nan 0.000 0.444 63 Q N 0.673 120.253 119.800 -0.368 0.000 2.462 63 Q HA 0.286 4.626 4.340 0.001 0.000 0.395 63 Q C 1.017 177.031 176.000 0.024 0.000 0.911 63 Q CA -0.523 55.197 55.803 -0.138 0.000 1.112 63 Q CB 0.425 29.097 28.738 -0.110 0.000 1.350 63 Q HN 0.876 nan 8.270 nan 0.000 0.407 64 G N 0.694 109.599 108.800 0.174 0.000 2.661 64 G HA2 -0.414 3.546 3.960 0.001 0.000 0.327 64 G HA3 -0.414 3.546 3.960 0.001 0.000 0.327 64 G C 0.936 176.070 174.900 0.390 0.000 1.320 64 G CA 0.446 45.749 45.100 0.340 0.000 0.997 64 G HN 0.550 nan 8.290 nan 0.000 0.543 65 c N 1.167 119.908 118.600 0.235 0.000 2.460 65 c HA 0.111 4.681 4.570 0.001 0.000 0.291 65 c C 2.051 176.253 174.090 0.186 0.000 1.493 65 c CA 1.031 57.488 56.329 0.213 0.000 1.748 65 c CB -1.903 40.696 42.510 0.147 0.000 1.656 65 c HN 0.666 nan 8.230 nan 0.000 0.576 66 N N 0.088 118.883 118.700 0.159 0.000 2.235 66 N HA 0.299 5.040 4.740 0.001 0.000 0.209 66 N C 0.525 176.080 175.510 0.076 0.000 1.122 66 N CA 0.569 53.675 53.050 0.093 0.000 0.845 66 N CB 0.181 38.693 38.487 0.042 0.000 1.004 66 N HN 0.556 nan 8.380 nan 0.000 0.499 67 G N -1.012 107.888 108.800 0.167 0.000 2.662 67 G HA2 0.193 4.153 3.960 0.001 0.000 0.686 67 G HA3 0.193 4.153 3.960 0.001 0.000 0.686 67 G C -0.387 174.213 174.900 -0.501 0.000 1.271 67 G CA -0.666 44.462 45.100 0.047 0.000 0.816 67 G HN 0.497 nan 8.290 nan 0.000 0.608 68 G N -1.456 106.833 108.800 -0.851 0.000 2.490 68 G HA2 0.744 4.704 3.960 0.001 0.000 0.308 68 G HA3 0.744 4.704 3.960 0.001 0.000 0.308 68 G C -2.109 172.451 174.900 -0.567 0.000 1.286 68 G CA 0.042 44.420 45.100 -1.203 0.000 0.825 68 G HN 1.746 nan 8.290 nan 0.000 0.479 69 L N -0.014 120.945 121.223 -0.440 0.000 2.431 69 L HA 0.658 4.998 4.340 0.001 0.000 0.266 69 L C 1.207 177.930 176.870 -0.245 0.000 0.978 69 L CA -0.723 53.940 54.840 -0.295 0.000 0.822 69 L CB 2.031 43.769 42.059 -0.536 0.000 1.310 69 L HN 0.623 nan 8.230 nan 0.000 0.409 70 M N 1.100 120.577 119.600 -0.205 0.000 2.106 70 M HA -0.144 4.336 4.480 0.001 0.000 0.259 70 M C 1.236 177.240 176.300 -0.494 0.000 1.068 70 M CA 1.634 56.718 55.300 -0.361 0.000 1.100 70 M CB -0.467 31.934 32.600 -0.331 0.000 1.351 70 M HN 0.604 nan 8.290 nan 0.000 0.404 71 D N -0.830 119.355 120.400 -0.357 0.000 2.133 71 D HA -0.179 4.461 4.640 0.001 0.000 0.195 71 D C 2.003 178.119 176.300 -0.306 0.000 0.997 71 D CA 1.483 55.273 54.000 -0.350 0.000 0.840 71 D CB -0.314 40.313 40.800 -0.289 0.000 0.947 71 D HN 0.384 nan 8.370 nan 0.000 0.452 72 Y N 0.903 121.103 120.300 -0.167 0.000 2.293 72 Y HA 0.006 4.556 4.550 0.000 0.000 0.291 72 Y C 2.436 178.293 175.900 -0.073 0.000 1.137 72 Y CA 0.347 58.377 58.100 -0.115 0.000 1.202 72 Y CB -1.068 37.297 38.460 -0.157 0.000 0.990 72 Y HN -0.074 nan 8.280 nan 0.000 0.537 73 A N -0.350 122.473 122.820 0.006 0.000 1.930 73 A HA -0.117 4.203 4.320 0.001 0.000 0.217 73 A C 1.934 179.551 177.584 0.055 0.000 1.175 73 A CA 1.232 53.289 52.037 0.034 0.000 0.627 73 A CB -1.154 17.839 19.000 -0.012 0.000 0.815 73 A HN 0.317 nan 8.150 nan 0.000 0.443 74 F N 0.550 120.476 119.950 -0.040 0.000 2.171 74 F HA -0.106 4.421 4.527 0.000 0.000 0.300 74 F C 2.393 178.197 175.800 0.007 0.000 1.090 74 F CA 1.438 59.393 58.000 -0.074 0.000 1.293 74 F CB -0.682 38.148 39.000 -0.284 0.000 1.013 74 F HN 0.337 nan 8.300 nan 0.000 0.486 75 E N -0.648 119.663 120.200 0.185 0.000 2.077 75 E HA -0.242 4.108 4.350 0.001 0.000 0.193 75 E C 2.113 178.825 176.600 0.185 0.000 0.989 75 E CA 1.351 57.873 56.400 0.203 0.000 0.800 75 E CB -0.510 29.314 29.700 0.207 0.000 0.746 75 E HN 0.414 nan 8.360 nan 0.000 0.452 76 F N 1.677 121.669 119.950 0.070 0.000 2.069 76 F HA -0.212 4.315 4.527 0.000 0.000 0.298 76 F C 2.038 177.869 175.800 0.052 0.000 1.113 76 F CA 1.466 59.496 58.000 0.050 0.000 1.214 76 F CB -0.173 38.854 39.000 0.045 0.000 0.978 76 F HN -0.109 nan 8.300 nan 0.000 0.474 77 I N 0.500 121.174 120.570 0.172 0.000 2.264 77 I HA -0.327 3.843 4.170 0.001 0.000 0.248 77 I C 2.576 178.672 176.117 -0.035 0.000 1.111 77 I CA 1.764 63.093 61.300 0.048 0.000 1.382 77 I CB -0.644 37.469 38.000 0.187 0.000 1.060 77 I HN 0.205 nan 8.210 nan 0.000 0.418 78 K N 1.068 121.487 120.400 0.030 0.000 2.026 78 K HA -0.229 4.091 4.320 0.001 0.000 0.208 78 K C 2.139 178.709 176.600 -0.050 0.000 1.048 78 K CA 1.572 57.867 56.287 0.014 0.000 0.929 78 K CB -0.076 32.463 32.500 0.064 0.000 0.713 78 K HN 0.347 nan 8.250 nan 0.000 0.439 79 Q N -0.164 119.588 119.800 -0.081 0.000 2.135 79 Q HA -0.107 4.233 4.340 0.001 0.000 0.204 79 Q C 1.849 177.738 176.000 -0.186 0.000 0.981 79 Q CA 1.166 56.899 55.803 -0.117 0.000 0.856 79 Q CB 0.025 28.699 28.738 -0.107 0.000 0.902 79 Q HN 0.149 nan 8.270 nan 0.000 0.425 80 R N -0.665 119.639 120.500 -0.326 0.000 2.313 80 R HA 0.068 4.408 4.340 0.001 0.000 0.199 80 R C 1.126 177.327 176.300 -0.164 0.000 0.958 80 R CA 0.794 56.708 56.100 -0.310 0.000 1.047 80 R CB -0.015 29.963 30.300 -0.537 0.000 0.955 80 R HN 0.473 nan 8.270 nan 0.000 0.481 81 G N -0.091 108.638 108.800 -0.119 0.000 2.143 81 G HA2 -0.211 3.750 3.960 0.001 0.000 0.249 81 G HA3 -0.211 3.750 3.960 0.001 0.000 0.249 81 G C 0.416 175.288 174.900 -0.046 0.000 0.981 81 G CA 0.466 45.528 45.100 -0.064 0.000 0.665 81 G HN 0.808 nan 8.290 nan 0.000 0.528 82 G N -1.596 107.169 108.800 -0.059 0.000 2.369 82 G HA2 0.481 4.441 3.960 0.001 0.000 0.295 82 G HA3 0.481 4.441 3.960 0.001 0.000 0.295 82 G C -1.319 173.580 174.900 -0.003 0.000 1.298 82 G CA -0.008 45.082 45.100 -0.018 0.000 0.940 82 G HN 1.503 nan 8.290 nan 0.000 0.536 83 I N -0.045 120.544 120.570 0.032 0.000 2.608 83 I HA 0.742 4.912 4.170 0.001 0.000 0.295 83 I C 0.700 176.844 176.117 0.045 0.000 1.049 83 I CA -0.272 61.063 61.300 0.058 0.000 1.063 83 I CB 2.272 40.305 38.000 0.055 0.000 1.248 83 I HN 0.843 nan 8.210 nan 0.000 0.424 84 T N 3.636 118.229 114.554 0.066 0.000 2.788 84 T HA 0.392 4.742 4.350 0.001 0.000 0.280 84 T C 0.168 174.898 174.700 0.049 0.000 0.984 84 T CA 0.077 62.220 62.100 0.071 0.000 0.972 84 T CB 0.361 69.305 68.868 0.128 0.000 1.039 84 T HN 0.802 nan 8.240 nan 0.000 0.530 85 T N 0.421 115.007 114.554 0.052 0.000 2.868 85 T HA 0.256 4.606 4.350 0.001 0.000 0.292 85 T C 1.145 175.873 174.700 0.048 0.000 1.028 85 T CA -0.486 61.636 62.100 0.036 0.000 1.059 85 T CB 0.905 69.794 68.868 0.035 0.000 0.991 85 T HN 0.654 nan 8.240 nan 0.000 0.531 86 E N 1.372 121.587 120.200 0.025 0.000 2.077 86 E HA -0.070 4.280 4.350 0.001 0.000 0.193 86 E C 2.276 178.914 176.600 0.063 0.000 0.989 86 E CA 1.749 58.167 56.400 0.030 0.000 0.800 86 E CB -0.963 28.744 29.700 0.012 0.000 0.746 86 E HN 0.813 nan 8.360 nan 0.000 0.452 87 A N 0.559 123.410 122.820 0.051 0.000 1.908 87 A HA -0.247 4.073 4.320 0.001 0.000 0.218 87 A C 2.203 179.820 177.584 0.054 0.000 1.181 87 A CA 1.988 54.054 52.037 0.049 0.000 0.627 87 A CB -0.934 18.088 19.000 0.036 0.000 0.818 87 A HN 0.393 nan 8.150 nan 0.000 0.445 88 N N -2.448 116.290 118.700 0.064 0.000 2.300 88 N HA -0.092 4.648 4.740 0.001 0.000 0.179 88 N C -0.285 175.277 175.510 0.087 0.000 1.016 88 N CA 0.882 53.967 53.050 0.058 0.000 0.876 88 N CB -0.064 38.459 38.487 0.060 0.000 0.979 88 N HN 0.366 nan 8.380 nan 0.000 0.432 89 Y N 1.300 121.597 120.300 -0.005 0.000 2.592 89 Y HA 0.427 4.978 4.550 0.001 0.000 0.354 89 Y C -2.616 173.274 175.900 -0.018 0.000 1.063 89 Y CA -3.175 54.916 58.100 -0.015 0.000 1.205 89 Y CB 0.728 39.178 38.460 -0.017 0.000 1.106 89 Y HN 0.037 nan 8.280 nan 0.000 0.649 90 P HA -0.016 nan 4.420 nan 0.000 0.271 90 P C -0.581 176.804 177.300 0.141 0.000 1.218 90 P CA 0.044 63.230 63.100 0.144 0.000 0.780 90 P CB 1.065 32.826 31.700 0.103 0.000 0.901 91 Y N 2.520 122.816 120.300 -0.007 0.000 2.544 91 Y HA 0.005 4.555 4.550 0.000 0.000 0.330 91 Y C 1.366 177.269 175.900 0.006 0.000 1.136 91 Y CA 0.699 58.780 58.100 -0.031 0.000 1.417 91 Y CB 0.399 38.872 38.460 0.022 0.000 1.229 91 Y HN 0.381 nan 8.280 nan 0.000 0.532 92 E N 4.392 124.221 120.200 -0.618 0.000 2.562 92 E HA 0.213 4.563 4.350 0.001 0.000 0.214 92 E C 0.674 176.956 176.600 -0.530 0.000 0.979 92 E CA 0.476 56.624 56.400 -0.420 0.000 1.002 92 E CB 0.391 29.908 29.700 -0.305 0.000 1.048 92 E HN 0.763 nan 8.360 nan 0.000 0.488 93 A N 1.408 123.476 122.820 -1.252 0.000 2.739 93 A HA -0.212 4.109 4.320 0.001 0.000 0.296 93 A C -0.372 177.140 177.584 -0.120 0.000 1.488 93 A CA 1.555 53.189 52.037 -0.671 0.000 0.746 93 A CB -2.685 16.187 19.000 -0.212 0.000 1.047 93 A HN 0.466 nan 8.150 nan 0.000 0.477 94 Y N -2.948 117.227 120.300 -0.209 0.000 2.604 94 Y HA 0.633 5.183 4.550 0.000 0.000 0.331 94 Y C -1.009 174.865 175.900 -0.043 0.000 1.158 94 Y CA -1.651 56.400 58.100 -0.081 0.000 1.056 94 Y CB 0.593 39.011 38.460 -0.070 0.000 1.330 94 Y HN 0.155 nan 8.280 nan 0.000 0.457 95 D N 2.403 122.940 120.400 0.228 0.000 2.359 95 D HA 0.382 5.022 4.640 0.001 0.000 0.250 95 D C 0.209 176.656 176.300 0.243 0.000 1.264 95 D CA 0.613 54.697 54.000 0.141 0.000 0.911 95 D CB 1.299 42.174 40.800 0.124 0.000 1.056 95 D HN 0.935 nan 8.370 nan 0.000 0.499 96 G N 1.110 109.965 108.800 0.092 0.000 2.705 96 G HA2 0.377 4.337 3.960 0.001 0.000 0.299 96 G HA3 0.377 4.337 3.960 0.001 0.000 0.299 96 G C -0.191 174.787 174.900 0.129 0.000 1.315 96 G CA -0.469 44.750 45.100 0.199 0.000 1.045 96 G HN 0.203 nan 8.290 nan 0.000 0.517 97 T N -0.087 114.550 114.554 0.138 0.000 2.870 97 T HA 0.165 4.515 4.350 0.001 0.000 0.300 97 T C 0.513 175.286 174.700 0.121 0.000 0.989 97 T CA -0.095 62.067 62.100 0.103 0.000 1.139 97 T CB 0.626 69.541 68.868 0.080 0.000 0.920 97 T HN 0.652 nan 8.240 nan 0.000 0.537 98 c N 5.315 123.988 118.600 0.121 0.000 2.648 98 c HA 0.025 4.596 4.570 0.001 0.000 0.406 98 c C 0.869 175.048 174.090 0.148 0.000 1.406 98 c CA -0.714 55.719 56.329 0.174 0.000 1.610 98 c CB -1.339 41.257 42.510 0.143 0.000 2.451 98 c HN 0.810 nan 8.230 nan 0.000 0.608 99 D N 5.010 125.506 120.400 0.160 0.000 2.402 99 D HA 0.076 4.716 4.640 0.001 0.000 0.235 99 D C 1.163 177.498 176.300 0.058 0.000 1.226 99 D CA 0.096 54.087 54.000 -0.015 0.000 0.918 99 D CB 1.017 41.614 40.800 -0.338 0.000 1.043 99 D HN 0.551 nan 8.370 nan 0.000 0.506 100 V N 3.500 123.448 119.914 0.058 0.000 2.469 100 V HA -0.279 3.842 4.120 0.001 0.000 0.251 100 V C 2.554 178.673 176.094 0.042 0.000 1.064 100 V CA 2.121 64.461 62.300 0.066 0.000 1.066 100 V CB -0.683 31.169 31.823 0.048 0.000 0.667 100 V HN 0.647 nan 8.190 nan 0.000 0.461 101 S N 0.045 115.749 115.700 0.007 0.000 2.383 101 S HA -0.199 4.271 4.470 0.001 0.000 0.227 101 S C 1.925 176.526 174.600 0.003 0.000 1.026 101 S CA 1.280 59.478 58.200 -0.003 0.000 0.981 101 S CB -0.337 62.849 63.200 -0.023 0.000 0.818 101 S HN 0.638 nan 8.310 nan 0.000 0.472 102 K N 1.041 121.433 120.400 -0.013 0.000 2.116 102 K HA 0.035 4.355 4.320 0.001 0.000 0.203 102 K C 2.356 179.040 176.600 0.140 0.000 1.052 102 K CA 1.150 57.450 56.287 0.022 0.000 0.952 102 K CB -0.151 32.264 32.500 -0.140 0.000 0.729 102 K HN 0.616 nan 8.250 nan 0.000 0.446 103 E N 1.245 121.551 120.200 0.178 0.000 2.153 103 E HA -0.154 4.196 4.350 0.001 0.000 0.194 103 E C 1.028 177.681 176.600 0.089 0.000 0.988 103 E CA 0.870 57.383 56.400 0.188 0.000 0.811 103 E CB 0.149 29.975 29.700 0.209 0.000 0.746 103 E HN 0.183 nan 8.360 nan 0.000 0.466 104 N N -0.051 118.685 118.700 0.059 0.000 2.362 104 N HA 0.057 4.797 4.740 0.001 0.000 0.204 104 N C -0.590 174.934 175.510 0.023 0.000 1.166 104 N CA 0.506 53.572 53.050 0.027 0.000 0.831 104 N CB 1.198 39.695 38.487 0.018 0.000 1.008 104 N HN 0.084 nan 8.380 nan 0.000 0.472 105 A N 1.420 124.263 122.820 0.038 0.000 3.113 105 A HA 0.275 4.595 4.320 0.001 0.000 0.307 105 A C -2.335 175.272 177.584 0.038 0.000 1.025 105 A CA -1.104 50.952 52.037 0.031 0.000 1.012 105 A CB 0.282 19.300 19.000 0.030 0.000 1.085 105 A HN -0.059 nan 8.150 nan 0.000 0.519 106 P HA 0.150 nan 4.420 nan 0.000 0.266 106 P C 0.589 177.902 177.300 0.021 0.000 1.195 106 P CA 0.722 63.837 63.100 0.025 0.000 0.768 106 P CB 1.522 33.224 31.700 0.004 0.000 0.838 107 A N 3.011 125.845 122.820 0.024 0.000 2.127 107 A HA 0.301 4.621 4.320 0.001 0.000 0.204 107 A C 0.501 178.094 177.584 0.014 0.000 1.243 107 A CA 0.511 52.559 52.037 0.019 0.000 0.887 107 A CB 0.362 19.375 19.000 0.022 0.000 0.933 107 A HN 0.394 nan 8.150 nan 0.000 0.479 108 V N 1.584 121.507 119.914 0.015 0.000 2.623 108 V HA 0.492 4.612 4.120 0.001 0.000 0.304 108 V C -0.294 175.809 176.094 0.014 0.000 1.054 108 V CA -0.307 62.000 62.300 0.013 0.000 0.882 108 V CB 1.708 33.539 31.823 0.013 0.000 1.002 108 V HN 0.487 nan 8.190 nan 0.000 0.424 109 S N 5.622 121.328 115.700 0.009 0.000 2.681 109 S HA 0.932 5.403 4.470 0.001 0.000 0.299 109 S C -0.514 174.093 174.600 0.012 0.000 1.113 109 S CA -0.712 57.493 58.200 0.008 0.000 1.013 109 S CB 2.166 65.365 63.200 -0.001 0.000 1.076 109 S HN 0.913 nan 8.310 nan 0.000 0.534 110 I N -2.006 118.574 120.570 0.017 0.000 2.865 110 I HA 0.561 4.732 4.170 0.001 0.000 0.302 110 I C -0.911 175.212 176.117 0.010 0.000 1.140 110 I CA -1.014 60.295 61.300 0.014 0.000 1.021 110 I CB 2.183 40.202 38.000 0.032 0.000 1.233 110 I HN 0.421 nan 8.210 nan 0.000 0.427 111 D N 2.676 123.075 120.400 -0.001 0.000 2.333 111 D HA 0.349 4.990 4.640 0.001 0.000 0.208 111 D C 0.843 177.143 176.300 0.001 0.000 0.984 111 D CA 1.106 55.105 54.000 -0.003 0.000 0.873 111 D CB 0.993 41.786 40.800 -0.011 0.000 0.935 111 D HN 0.936 nan 8.370 nan 0.000 0.521 112 G N -0.349 108.454 108.800 0.005 0.000 2.398 112 G HA2 0.217 4.178 3.960 0.001 0.000 0.251 112 G HA3 0.217 4.178 3.960 0.001 0.000 0.251 112 G C -1.521 173.378 174.900 -0.002 0.000 1.277 112 G CA -0.658 44.461 45.100 0.032 0.000 0.927 112 G HN 0.246 nan 8.290 nan 0.000 0.477 113 H N -0.246 118.706 119.070 -0.197 0.000 3.017 113 H HA 0.839 5.395 4.556 0.000 0.000 0.346 113 H C -1.462 173.634 175.328 -0.387 0.000 1.286 113 H CA -0.275 55.533 56.048 -0.401 0.000 1.120 113 H CB 2.014 31.492 29.762 -0.473 0.000 1.860 113 H HN 0.801 nan 8.280 nan 0.000 0.542 114 E N 1.151 120.914 120.200 -0.728 0.000 2.383 114 E HA 0.335 4.685 4.350 0.001 0.000 0.275 114 E C -1.469 174.719 176.600 -0.686 0.000 0.918 114 E CA -0.749 55.228 56.400 -0.704 0.000 0.764 114 E CB 2.321 31.668 29.700 -0.588 0.000 1.252 114 E HN 0.684 nan 8.360 nan 0.000 0.449 115 N N 1.044 119.549 118.700 -0.325 0.000 2.443 115 N HA 0.324 5.064 4.740 0.001 0.000 0.295 115 N C -1.134 174.353 175.510 -0.038 0.000 1.076 115 N CA -0.587 52.372 53.050 -0.151 0.000 0.919 115 N CB 1.916 40.366 38.487 -0.062 0.000 1.176 115 N HN 0.110 nan 8.380 nan 0.000 0.487 116 V N 2.932 122.881 119.914 0.058 0.000 2.614 116 V HA 0.214 4.334 4.120 0.001 0.000 0.291 116 V C -1.855 174.270 176.094 0.053 0.000 1.049 116 V CA -1.399 60.974 62.300 0.122 0.000 1.038 116 V CB 0.685 32.581 31.823 0.121 0.000 0.980 116 V HN 0.642 nan 8.190 nan 0.000 0.481 117 P HA 0.019 nan 4.420 nan 0.000 0.261 117 P C -0.038 177.278 177.300 0.026 0.000 1.173 117 P CA 0.123 63.241 63.100 0.030 0.000 0.760 117 P CB 0.228 31.948 31.700 0.032 0.000 0.783 118 E N 3.106 123.316 120.200 0.016 0.000 2.418 118 E HA 0.006 4.356 4.350 0.001 0.000 0.261 118 E C -0.103 176.509 176.600 0.021 0.000 1.070 118 E CA -0.645 55.763 56.400 0.014 0.000 0.931 118 E CB -0.132 29.573 29.700 0.007 0.000 0.954 118 E HN 0.271 nan 8.360 nan 0.000 0.439 119 N N 1.538 120.252 118.700 0.023 0.000 2.714 119 N HA -0.190 4.550 4.740 0.001 0.000 0.252 119 N C -1.299 174.237 175.510 0.043 0.000 1.014 119 N CA 1.545 54.616 53.050 0.034 0.000 0.735 119 N CB -1.030 37.474 38.487 0.029 0.000 0.924 119 N HN 0.664 nan 8.380 nan 0.000 0.540 120 D N -0.114 120.316 120.400 0.051 0.000 2.364 120 D HA 0.154 4.795 4.640 0.001 0.000 0.251 120 D C 0.716 177.069 176.300 0.089 0.000 1.282 120 D CA -0.329 53.706 54.000 0.058 0.000 0.927 120 D CB 0.362 41.188 40.800 0.044 0.000 1.267 120 D HN 0.130 nan 8.370 nan 0.000 0.531 121 E N 0.766 121.043 120.200 0.128 0.000 2.333 121 E HA -0.147 4.203 4.350 0.001 0.000 0.198 121 E C 0.987 177.702 176.600 0.192 0.000 1.007 121 E CA 0.542 57.084 56.400 0.236 0.000 0.845 121 E CB 0.366 30.245 29.700 0.299 0.000 0.766 121 E HN 0.339 nan 8.360 nan 0.000 0.507 122 N N 0.862 119.616 118.700 0.090 0.000 2.135 122 N HA -0.089 4.651 4.740 0.001 0.000 0.186 122 N C 1.698 177.237 175.510 0.049 0.000 1.027 122 N CA 1.269 54.343 53.050 0.040 0.000 0.849 122 N CB -0.341 38.155 38.487 0.015 0.000 1.002 122 N HN 0.130 nan 8.380 nan 0.000 0.425 123 A N 0.789 123.643 122.820 0.057 0.000 1.902 123 A HA -0.068 4.252 4.320 0.001 0.000 0.217 123 A C 2.163 179.786 177.584 0.065 0.000 1.181 123 A CA 0.913 52.981 52.037 0.051 0.000 0.623 123 A CB -0.704 18.326 19.000 0.050 0.000 0.818 123 A HN 0.233 nan 8.150 nan 0.000 0.443 124 L N -0.674 120.605 121.223 0.092 0.000 2.083 124 L HA -0.117 4.224 4.340 0.001 0.000 0.209 124 L C 2.231 179.202 176.870 0.169 0.000 1.083 124 L CA 1.968 56.850 54.840 0.070 0.000 0.752 124 L CB -0.674 41.380 42.059 -0.007 0.000 0.899 124 L HN 0.377 nan 8.230 nan 0.000 0.433 125 L N -0.399 120.996 121.223 0.287 0.000 2.046 125 L HA -0.221 4.119 4.340 0.001 0.000 0.208 125 L C 2.445 179.328 176.870 0.021 0.000 1.077 125 L CA 1.859 56.784 54.840 0.141 0.000 0.747 125 L CB -0.646 41.319 42.059 -0.158 0.000 0.896 125 L HN 0.228 nan 8.230 nan 0.000 0.432 126 K N -0.529 119.882 120.400 0.019 0.000 2.097 126 K HA -0.103 4.217 4.320 0.001 0.000 0.206 126 K C 2.086 178.696 176.600 0.016 0.000 1.049 126 K CA 1.315 57.612 56.287 0.017 0.000 0.933 126 K CB -0.398 32.106 32.500 0.006 0.000 0.717 126 K HN 0.501 nan 8.250 nan 0.000 0.442 127 A N 0.813 123.627 122.820 -0.011 0.000 1.873 127 A HA -0.093 4.227 4.320 0.001 0.000 0.215 127 A C 2.334 179.898 177.584 -0.034 0.000 1.186 127 A CA 1.229 53.186 52.037 -0.134 0.000 0.616 127 A CB -0.562 18.341 19.000 -0.161 0.000 0.823 127 A HN 0.066 nan 8.150 nan 0.000 0.442 128 V N 0.053 120.045 119.914 0.130 0.000 2.490 128 V HA -0.217 3.904 4.120 0.001 0.000 0.250 128 V C 2.964 179.383 176.094 0.542 0.000 1.061 128 V CA 1.640 64.140 62.300 0.333 0.000 1.064 128 V CB -1.155 30.960 31.823 0.488 0.000 0.670 128 V HN 0.598 nan 8.190 nan 0.000 0.461 129 A N 0.395 123.485 122.820 0.450 0.000 2.019 129 A HA -0.256 4.064 4.320 0.001 0.000 0.219 129 A C 2.011 179.870 177.584 0.458 0.000 1.164 129 A CA 2.290 54.605 52.037 0.462 0.000 0.644 129 A CB -0.687 18.498 19.000 0.308 0.000 0.805 129 A HN 0.720 nan 8.150 nan 0.000 0.449 130 N N -0.967 117.921 118.700 0.314 0.000 2.336 130 N HA 0.059 4.799 4.740 0.001 0.000 0.177 130 N C 0.498 176.054 175.510 0.077 0.000 1.018 130 N CA 0.933 54.108 53.050 0.208 0.000 0.878 130 N CB 0.100 38.570 38.487 -0.028 0.000 0.997 130 N HN 0.816 nan 8.380 nan 0.000 0.433 131 Q N -1.152 118.592 119.800 -0.093 0.000 2.874 131 Q HA 0.394 4.734 4.340 0.001 0.000 0.303 131 Q C -3.333 172.374 176.000 -0.488 0.000 0.876 131 Q CA -1.737 53.637 55.803 -0.714 0.000 0.765 131 Q CB 1.475 29.931 28.738 -0.470 0.000 1.478 131 Q HN -0.243 nan 8.270 nan 0.000 0.434 132 P HA 0.182 nan 4.420 nan 0.000 0.271 132 P C -1.050 176.219 177.300 -0.051 0.000 1.218 132 P CA -0.119 62.875 63.100 -0.177 0.000 0.780 132 P CB 0.780 32.392 31.700 -0.146 0.000 0.901 133 V N 2.717 122.650 119.914 0.032 0.000 2.604 133 V HA 0.262 4.382 4.120 0.001 0.000 0.305 133 V C 0.139 176.269 176.094 0.061 0.000 1.043 133 V CA -0.479 61.859 62.300 0.064 0.000 0.888 133 V CB 1.991 33.837 31.823 0.038 0.000 0.995 133 V HN 0.425 nan 8.190 nan 0.000 0.429 134 S N 3.358 119.135 115.700 0.128 0.000 2.528 134 S HA 0.601 5.071 4.470 0.001 0.000 0.277 134 S C -0.166 174.444 174.600 0.016 0.000 1.297 134 S CA -0.408 57.843 58.200 0.084 0.000 1.052 134 S CB 1.117 64.427 63.200 0.183 0.000 0.917 134 S HN 0.905 nan 8.310 nan 0.000 0.492 135 V N -0.112 119.766 119.914 -0.059 0.000 3.114 135 V HA 1.016 5.136 4.120 0.001 0.000 0.308 135 V C -0.575 175.446 176.094 -0.121 0.000 1.168 135 V CA -1.303 60.941 62.300 -0.094 0.000 1.015 135 V CB 1.537 33.275 31.823 -0.143 0.000 1.050 135 V HN 0.889 nan 8.190 nan 0.000 0.433 136 A N 3.413 126.168 122.820 -0.108 0.000 2.337 136 A HA 1.009 5.330 4.320 0.001 0.000 0.329 136 A C -0.450 177.069 177.584 -0.108 0.000 1.146 136 A CA -0.554 51.417 52.037 -0.111 0.000 0.800 136 A CB 1.096 20.047 19.000 -0.081 0.000 1.220 136 A HN 1.940 nan 8.150 nan 0.000 0.472 137 I N -1.759 118.737 120.570 -0.123 0.000 3.191 137 I HA 0.589 4.759 4.170 0.001 0.000 0.313 137 I C -1.343 174.692 176.117 -0.135 0.000 1.193 137 I CA -0.966 60.252 61.300 -0.135 0.000 0.968 137 I CB 2.252 40.123 38.000 -0.214 0.000 1.262 137 I HN 0.431 nan 8.210 nan 0.000 0.456 138 D N 2.569 122.883 120.400 -0.143 0.000 2.428 138 D HA 0.548 5.189 4.640 0.001 0.000 0.221 138 D C 0.187 176.331 176.300 -0.261 0.000 1.123 138 D CA -0.242 53.690 54.000 -0.114 0.000 0.869 138 D CB 1.641 42.422 40.800 -0.033 0.000 1.032 138 D HN 0.739 nan 8.370 nan 0.000 0.506 139 A N 2.759 125.404 122.820 -0.292 0.000 2.500 139 A HA 0.383 4.703 4.320 0.001 0.000 0.267 139 A C 1.608 179.165 177.584 -0.046 0.000 1.290 139 A CA 0.101 51.864 52.037 -0.455 0.000 0.928 139 A CB 0.259 18.934 19.000 -0.542 0.000 1.066 139 A HN 0.533 nan 8.150 nan 0.000 0.516 140 G N -0.143 108.651 108.800 -0.011 0.000 2.848 140 G HA2 0.357 4.317 3.960 0.001 0.000 0.208 140 G HA3 0.357 4.317 3.960 0.001 0.000 0.208 140 G C 0.722 175.685 174.900 0.105 0.000 1.152 140 G CA 0.635 45.761 45.100 0.043 0.000 0.789 140 G HN 0.668 nan 8.290 nan 0.000 0.531 141 G N -0.625 108.275 108.800 0.168 0.000 2.437 141 G HA2 0.404 4.364 3.960 0.001 0.000 0.319 141 G HA3 0.404 4.364 3.960 0.001 0.000 0.319 141 G C 0.873 175.967 174.900 0.324 0.000 1.158 141 G CA 0.103 45.342 45.100 0.231 0.000 0.899 141 G HN 0.064 nan 8.290 nan 0.000 0.502 142 S N 0.284 116.181 115.700 0.329 0.000 2.383 142 S HA -0.108 4.362 4.470 0.001 0.000 0.227 142 S C 1.879 176.800 174.600 0.535 0.000 1.026 142 S CA 1.313 59.787 58.200 0.455 0.000 0.981 142 S CB -0.139 63.268 63.200 0.346 0.000 0.818 142 S HN 0.640 nan 8.310 nan 0.000 0.472 143 D N 0.806 121.486 120.400 0.467 0.000 2.104 143 D HA -0.078 4.562 4.640 0.001 0.000 0.194 143 D C 1.559 178.226 176.300 0.611 0.000 0.994 143 D CA 0.879 55.213 54.000 0.556 0.000 0.830 143 D CB -0.365 40.779 40.800 0.573 0.000 0.959 143 D HN 0.376 nan 8.370 nan 0.000 0.452 144 F N 1.432 121.592 119.950 0.351 0.000 2.113 144 F HA -0.147 4.381 4.527 0.001 0.000 0.297 144 F C 2.430 178.417 175.800 0.313 0.000 1.103 144 F CA 1.396 59.379 58.000 -0.027 0.000 1.248 144 F CB -0.190 38.779 39.000 -0.051 0.000 0.999 144 F HN -0.104 nan 8.300 nan 0.000 0.475 145 Q N -0.925 119.192 119.800 0.529 0.000 2.135 145 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 145 Q C 1.550 177.648 176.000 0.164 0.000 0.981 145 Q CA 1.767 57.795 55.803 0.374 0.000 0.856 145 Q CB -0.321 28.439 28.738 0.038 0.000 0.902 145 Q HN 0.464 nan 8.270 nan 0.000 0.425 146 F N -1.100 119.036 119.950 0.310 0.000 2.660 146 F HA 0.107 4.634 4.527 0.000 0.000 0.302 146 F C 0.298 176.125 175.800 0.044 0.000 1.103 146 F CA -0.796 57.310 58.000 0.177 0.000 1.340 146 F CB -0.091 38.980 39.000 0.118 0.000 1.048 146 F HN 0.038 nan 8.300 nan 0.000 0.551 147 Y N 0.327 120.602 120.300 -0.041 0.000 2.712 147 Y HA 0.024 4.575 4.550 0.001 0.000 0.333 147 Y C 1.282 176.894 175.900 -0.479 0.000 1.225 147 Y CA 0.384 58.331 58.100 -0.256 0.000 1.499 147 Y CB 0.940 39.069 38.460 -0.551 0.000 1.288 147 Y HN 0.021 nan 8.280 nan 0.000 0.575 148 S N 2.811 117.865 115.700 -1.077 0.000 2.818 148 S HA 0.188 4.658 4.470 0.001 0.000 0.251 148 S C -0.680 173.316 174.600 -1.007 0.000 1.083 148 S CA 0.305 57.980 58.200 -0.875 0.000 0.871 148 S CB -0.061 62.892 63.200 -0.412 0.000 0.831 148 S HN 0.863 nan 8.310 nan 0.000 0.470 149 E N -1.158 118.412 120.200 -1.050 0.000 2.416 149 E HA 0.550 4.900 4.350 0.001 0.000 0.280 149 E C -0.026 176.392 176.600 -0.304 0.000 1.055 149 E CA -0.738 55.309 56.400 -0.589 0.000 0.825 149 E CB 0.794 30.318 29.700 -0.294 0.000 1.312 149 E HN 0.447 nan 8.360 nan 0.000 0.452 150 G N -0.458 108.303 108.800 -0.064 0.000 2.660 150 G HA2 -0.143 3.818 3.960 0.001 0.000 0.215 150 G HA3 -0.143 3.818 3.960 0.001 0.000 0.215 150 G C -0.868 174.146 174.900 0.191 0.000 1.345 150 G CA -0.444 44.680 45.100 0.041 0.000 0.877 150 G HN 0.800 nan 8.290 nan 0.000 0.549 151 V N 1.152 121.146 119.914 0.134 0.000 2.348 151 V HA 0.470 4.591 4.120 0.001 0.000 0.270 151 V C 0.559 176.802 176.094 0.249 0.000 1.037 151 V CA -0.187 62.206 62.300 0.156 0.000 0.872 151 V CB 0.784 32.660 31.823 0.087 0.000 1.002 151 V HN 0.831 nan 8.190 nan 0.000 0.464 152 F N 5.232 125.274 119.950 0.155 0.000 2.538 152 F HA 0.296 4.823 4.527 0.000 0.000 0.371 152 F C 1.337 177.220 175.800 0.138 0.000 1.087 152 F CA 0.593 58.684 58.000 0.151 0.000 1.250 152 F CB 1.247 40.231 39.000 -0.026 0.000 1.110 152 F HN 0.599 nan 8.300 nan 0.000 0.570 153 T N 1.994 116.245 114.554 -0.504 0.000 3.170 153 T HA 0.607 4.958 4.350 0.001 0.000 0.288 153 T C 0.369 174.772 174.700 -0.495 0.000 0.992 153 T CA 0.046 61.949 62.100 -0.330 0.000 0.909 153 T CB -0.545 68.237 68.868 -0.143 0.000 1.133 153 T HN 1.368 nan 8.240 nan 0.000 0.530 154 G N 1.639 109.727 108.800 -1.187 0.000 2.353 154 G HA2 0.274 4.234 3.960 0.001 0.000 0.615 154 G HA3 0.274 4.234 3.960 0.001 0.000 0.615 154 G C -0.585 174.077 174.900 -0.398 0.000 1.280 154 G CA -0.455 44.266 45.100 -0.631 0.000 1.000 154 G HN 1.161 nan 8.290 nan 0.000 0.516 155 S N -1.508 114.198 115.700 0.011 0.000 2.617 155 S HA 0.826 5.297 4.470 0.001 0.000 0.283 155 S C 0.336 175.101 174.600 0.274 0.000 1.189 155 S CA 0.318 58.573 58.200 0.092 0.000 1.036 155 S CB 1.083 64.333 63.200 0.084 0.000 1.014 155 S HN 2.399 nan 8.310 nan 0.000 0.522 156 c N 0.165 118.911 118.600 0.244 0.000 3.171 156 c HA 0.912 5.483 4.570 0.001 0.000 0.336 156 c C 0.676 174.862 174.090 0.159 0.000 1.198 156 c CA -0.434 56.052 56.329 0.262 0.000 1.319 156 c CB 0.664 43.401 42.510 0.378 0.000 1.682 156 c HN 1.152 nan 8.230 nan 0.000 0.497 157 G N 0.709 109.580 108.800 0.118 0.000 2.508 157 G HA2 0.576 4.537 3.960 0.001 0.000 0.278 157 G HA3 0.576 4.537 3.960 0.001 0.000 0.278 157 G C 0.543 175.480 174.900 0.062 0.000 1.389 157 G CA 0.347 45.495 45.100 0.079 0.000 1.050 157 G HN 1.615 nan 8.290 nan 0.000 0.522 158 T N -2.542 112.038 114.554 0.043 0.000 3.296 158 T HA 0.334 4.684 4.350 0.001 0.000 0.285 158 T C 0.056 174.765 174.700 0.015 0.000 1.014 158 T CA -0.217 61.901 62.100 0.029 0.000 0.920 158 T CB 0.132 69.020 68.868 0.033 0.000 1.143 158 T HN 0.408 nan 8.240 nan 0.000 0.522 159 E N 2.409 122.617 120.200 0.014 0.000 1.936 159 E HA 0.291 4.641 4.350 0.001 0.000 0.267 159 E C -0.243 176.356 176.600 -0.003 0.000 1.076 159 E CA -0.401 56.004 56.400 0.009 0.000 0.870 159 E CB 0.536 30.245 29.700 0.015 0.000 1.093 159 E HN 0.559 nan 8.360 nan 0.000 0.411 160 L N 3.798 125.015 121.223 -0.010 0.000 2.559 160 L HA -0.061 4.280 4.340 0.001 0.000 0.274 160 L C 0.747 177.614 176.870 -0.006 0.000 1.205 160 L CA 0.472 55.300 54.840 -0.019 0.000 0.907 160 L CB -0.055 41.987 42.059 -0.027 0.000 1.153 160 L HN 0.595 nan 8.230 nan 0.000 0.490 161 D N -0.584 119.820 120.400 0.006 0.000 2.530 161 D HA 0.071 4.711 4.640 0.001 0.000 0.290 161 D C -0.146 176.223 176.300 0.114 0.000 1.398 161 D CA -0.262 53.761 54.000 0.039 0.000 0.848 161 D CB 0.052 40.867 40.800 0.025 0.000 1.279 161 D HN 0.480 nan 8.370 nan 0.000 0.483 162 H N -0.020 119.005 119.070 -0.076 0.000 2.877 162 H HA 0.647 5.203 4.556 0.000 0.000 0.347 162 H C -0.696 174.562 175.328 -0.116 0.000 1.042 162 H CA -0.480 55.513 56.048 -0.092 0.000 1.276 162 H CB 2.008 31.671 29.762 -0.165 0.000 1.681 162 H HN 0.077 nan 8.280 nan 0.000 0.521 163 G N 3.602 112.180 108.800 -0.370 0.000 2.335 163 G HA2 0.556 4.516 3.960 0.001 0.000 0.314 163 G HA3 0.556 4.516 3.960 0.001 0.000 0.314 163 G C -0.529 174.043 174.900 -0.547 0.000 1.129 163 G CA 0.084 44.981 45.100 -0.338 0.000 0.912 163 G HN 0.650 nan 8.290 nan 0.000 0.443 164 V N -0.357 119.313 119.914 -0.406 0.000 3.149 164 V HA 1.017 5.137 4.120 0.001 0.000 0.310 164 V C -0.084 175.905 176.094 -0.174 0.000 1.353 164 V CA -0.987 61.105 62.300 -0.348 0.000 1.040 164 V CB 1.247 32.855 31.823 -0.357 0.000 1.136 164 V HN 1.526 nan 8.190 nan 0.000 0.477 165 A N 0.082 122.841 122.820 -0.101 0.000 2.520 165 A HA 0.843 5.163 4.320 0.001 0.000 0.298 165 A C -1.075 176.535 177.584 0.043 0.000 1.051 165 A CA -0.583 51.440 52.037 -0.023 0.000 0.690 165 A CB 1.322 20.326 19.000 0.006 0.000 1.281 165 A HN 0.857 nan 8.150 nan 0.000 0.402 166 I N 2.660 123.256 120.570 0.044 0.000 2.371 166 I HA 0.266 4.436 4.170 0.001 0.000 0.290 166 I C 0.938 177.194 176.117 0.232 0.000 1.028 166 I CA -0.233 61.140 61.300 0.122 0.000 1.345 166 I CB 1.686 39.685 38.000 -0.001 0.000 1.407 166 I HN 0.550 nan 8.210 nan 0.000 0.501 167 V N 2.470 122.576 119.914 0.321 0.000 3.319 167 V HA 0.711 4.831 4.120 0.001 0.000 0.317 167 V C 0.449 176.813 176.094 0.450 0.000 1.411 167 V CA 0.096 62.637 62.300 0.402 0.000 1.112 167 V CB -0.360 31.672 31.823 0.348 0.000 1.031 167 V HN 0.919 nan 8.190 nan 0.000 0.448 168 G N 0.061 109.108 108.800 0.411 0.000 2.313 168 G HA2 0.519 4.479 3.960 0.001 0.000 0.296 168 G HA3 0.519 4.479 3.960 0.001 0.000 0.296 168 G C -1.657 173.467 174.900 0.373 0.000 1.356 168 G CA -0.069 45.175 45.100 0.241 0.000 0.833 168 G HN 1.202 nan 8.290 nan 0.000 0.552 169 Y N -2.041 118.291 120.300 0.055 0.000 2.624 169 Y HA 0.886 5.437 4.550 0.001 0.000 0.334 169 Y C 0.159 175.776 175.900 -0.471 0.000 1.155 169 Y CA -0.541 57.446 58.100 -0.188 0.000 1.046 169 Y CB 1.253 39.603 38.460 -0.183 0.000 1.316 169 Y HN 1.901 nan 8.280 nan 0.000 0.457 170 G N -0.039 108.272 108.800 -0.815 0.000 2.494 170 G HA2 0.560 4.520 3.960 0.001 0.000 0.308 170 G HA3 0.560 4.520 3.960 0.001 0.000 0.308 170 G C -1.821 172.602 174.900 -0.795 0.000 1.263 170 G CA -0.687 43.969 45.100 -0.739 0.000 0.840 170 G HN 0.789 nan 8.290 nan 0.000 0.479 171 T N 0.773 115.156 114.554 -0.285 0.000 2.971 171 T HA 0.603 4.953 4.350 0.001 0.000 0.304 171 T C 0.338 175.150 174.700 0.187 0.000 1.038 171 T CA 0.061 62.143 62.100 -0.030 0.000 1.007 171 T CB 1.333 70.172 68.868 -0.048 0.000 1.055 171 T HN 1.087 nan 8.240 nan 0.000 0.451 172 T N 0.519 115.230 114.554 0.262 0.000 2.766 172 T HA 0.410 4.760 4.350 0.001 0.000 0.295 172 T C 1.758 176.505 174.700 0.079 0.000 1.024 172 T CA -0.684 61.517 62.100 0.168 0.000 1.018 172 T CB 0.283 69.216 68.868 0.109 0.000 1.002 172 T HN 0.485 nan 8.240 nan 0.000 0.532 173 I N 0.369 120.967 120.570 0.048 0.000 2.208 173 I HA -0.161 4.009 4.170 0.001 0.000 0.245 173 I C 1.911 178.040 176.117 0.020 0.000 1.097 173 I CA 1.569 62.884 61.300 0.025 0.000 1.363 173 I CB -0.469 37.539 38.000 0.013 0.000 1.051 173 I HN 0.628 nan 8.210 nan 0.000 0.413 174 D N 0.597 121.010 120.400 0.022 0.000 2.371 174 D HA 0.011 4.651 4.640 0.001 0.000 0.221 174 D C 1.517 177.828 176.300 0.018 0.000 0.986 174 D CA 1.158 55.168 54.000 0.017 0.000 0.899 174 D CB 0.077 40.886 40.800 0.015 0.000 0.902 174 D HN 0.510 nan 8.370 nan 0.000 0.530 175 G N -0.288 108.528 108.800 0.027 0.000 2.138 175 G HA2 -0.221 3.740 3.960 0.001 0.000 0.193 175 G HA3 -0.221 3.740 3.960 0.001 0.000 0.193 175 G C 0.269 175.184 174.900 0.025 0.000 0.998 175 G CA 0.028 45.139 45.100 0.019 0.000 0.668 175 G HN 0.258 nan 8.290 nan 0.000 0.516 176 T N 1.781 116.369 114.554 0.056 0.000 2.771 176 T HA 0.479 4.830 4.350 0.001 0.000 0.291 176 T C 0.479 175.238 174.700 0.099 0.000 0.954 176 T CA -0.144 61.997 62.100 0.068 0.000 1.045 176 T CB 1.401 70.321 68.868 0.086 0.000 0.917 176 T HN 0.335 nan 8.240 nan 0.000 0.484 177 K N 2.852 123.257 120.400 0.008 0.000 2.218 177 K HA 0.459 4.780 4.320 0.001 0.000 0.276 177 K C -0.623 175.942 176.600 -0.058 0.000 1.022 177 K CA -0.535 55.685 56.287 -0.111 0.000 0.946 177 K CB 0.604 32.981 32.500 -0.205 0.000 1.000 177 K HN 0.726 nan 8.250 nan 0.000 0.468 178 Y N -1.305 118.899 120.300 -0.160 0.000 2.655 178 Y HA 0.573 5.123 4.550 0.000 0.000 0.336 178 Y C -1.700 174.122 175.900 -0.130 0.000 1.154 178 Y CA -1.676 56.356 58.100 -0.112 0.000 1.055 178 Y CB 0.877 39.356 38.460 0.032 0.000 1.295 178 Y HN 0.526 nan 8.280 nan 0.000 0.465 179 W N 0.475 121.988 121.300 0.355 0.000 2.666 179 W HA 0.664 5.325 4.660 0.001 0.000 0.334 179 W C -1.015 175.738 176.519 0.391 0.000 1.051 179 W CA -0.939 56.580 57.345 0.289 0.000 1.224 179 W CB 2.628 32.214 29.460 0.211 0.000 1.405 179 W HN 0.475 nan 8.180 nan 0.000 0.513 180 T N 2.840 117.758 114.554 0.607 0.000 2.749 180 T HA 0.458 4.808 4.350 0.001 0.000 0.287 180 T C -0.572 174.360 174.700 0.387 0.000 0.970 180 T CA -0.478 61.881 62.100 0.432 0.000 0.980 180 T CB 0.709 69.768 68.868 0.319 0.000 0.924 180 T HN 0.097 nan 8.240 nan 0.000 0.456 181 V N 4.170 124.297 119.914 0.355 0.000 2.459 181 V HA 0.454 4.574 4.120 0.001 0.000 0.295 181 V C 0.192 176.480 176.094 0.324 0.000 1.029 181 V CA -1.023 61.449 62.300 0.287 0.000 0.874 181 V CB 1.843 33.785 31.823 0.198 0.000 0.985 181 V HN 0.707 nan 8.190 nan 0.000 0.438 182 K N 3.948 124.479 120.400 0.217 0.000 2.262 182 K HA 0.327 4.647 4.320 0.001 0.000 0.282 182 K C -0.276 176.212 176.600 -0.187 0.000 1.066 182 K CA -0.382 55.882 56.287 -0.039 0.000 0.901 182 K CB 0.569 33.097 32.500 0.046 0.000 1.089 182 K HN 0.706 nan 8.250 nan 0.000 0.476 183 N N 0.855 119.380 118.700 -0.292 0.000 2.476 183 N HA 0.173 4.914 4.740 0.001 0.000 0.276 183 N C -0.584 174.650 175.510 -0.460 0.000 1.204 183 N CA -0.467 52.299 53.050 -0.473 0.000 0.974 183 N CB 1.514 39.545 38.487 -0.761 0.000 1.204 183 N HN 0.547 nan 8.380 nan 0.000 0.543 184 S N 0.017 115.371 115.700 -0.578 0.000 2.525 184 S HA 0.268 4.738 4.470 0.001 0.000 0.242 184 S C -0.380 174.068 174.600 -0.254 0.000 1.164 184 S CA -0.669 57.247 58.200 -0.473 0.000 1.154 184 S CB -0.482 62.332 63.200 -0.643 0.000 0.875 184 S HN 0.531 nan 8.310 nan 0.000 0.482 185 W N 2.048 123.142 121.300 -0.343 0.000 2.862 185 W HA 0.603 5.263 4.660 0.000 0.000 0.426 185 W C 1.028 177.460 176.519 -0.144 0.000 0.950 185 W CA -0.629 56.531 57.345 -0.309 0.000 2.150 185 W CB -0.487 28.671 29.460 -0.503 0.000 1.161 185 W HN 0.702 nan 8.180 nan 0.000 0.696 186 G N 1.939 110.773 108.800 0.057 0.000 2.730 186 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 186 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 186 G C -1.251 173.718 174.900 0.115 0.000 1.343 186 G CA -0.505 44.635 45.100 0.067 0.000 0.826 186 G HN -0.108 nan 8.290 nan 0.000 0.582 187 P HA 0.008 nan 4.420 nan 0.000 0.233 187 P C 1.093 178.466 177.300 0.121 0.000 1.167 187 P CA 1.411 64.572 63.100 0.101 0.000 0.770 187 P CB 0.300 32.048 31.700 0.079 0.000 0.837 188 E N -0.623 119.655 120.200 0.130 0.000 2.274 188 E HA -0.118 4.233 4.350 0.001 0.000 0.194 188 E C 0.328 177.019 176.600 0.152 0.000 0.996 188 E CA 0.162 56.629 56.400 0.112 0.000 0.840 188 E CB -0.425 29.334 29.700 0.098 0.000 0.772 188 E HN 0.184 nan 8.360 nan 0.000 0.491 189 W N 0.761 122.085 121.300 0.041 0.000 2.316 189 W HA 0.447 5.108 4.660 0.001 0.000 0.321 189 W C 1.072 177.630 176.519 0.064 0.000 1.203 189 W CA 0.879 58.262 57.345 0.064 0.000 1.214 189 W CB 0.510 30.058 29.460 0.146 0.000 1.169 189 W HN 0.333 nan 8.180 nan 0.000 0.561 190 G N 3.742 111.982 108.800 -0.934 0.000 2.582 190 G HA2 -0.339 3.622 3.960 0.001 0.000 0.288 190 G HA3 -0.339 3.622 3.960 0.001 0.000 0.288 190 G C -0.357 174.377 174.900 -0.277 0.000 1.247 190 G CA 0.286 44.910 45.100 -0.794 0.000 0.972 190 G HN 0.687 nan 8.290 nan 0.000 0.557 191 E N 1.904 122.081 120.200 -0.038 0.000 1.924 191 E HA 0.386 4.736 4.350 0.001 0.000 0.261 191 E C 0.182 176.878 176.600 0.160 0.000 1.088 191 E CA -0.008 56.414 56.400 0.037 0.000 0.909 191 E CB 0.065 29.815 29.700 0.084 0.000 1.112 191 E HN 0.514 nan 8.360 nan 0.000 0.425 192 K N 1.132 121.598 120.400 0.110 0.000 3.069 192 K HA -0.285 4.035 4.320 0.001 0.000 0.267 192 K C 0.752 177.472 176.600 0.201 0.000 1.082 192 K CA 0.420 56.804 56.287 0.161 0.000 0.782 192 K CB -1.621 30.989 32.500 0.184 0.000 1.230 192 K HN 0.927 nan 8.250 nan 0.000 0.488 193 G N -1.627 107.277 108.800 0.173 0.000 2.213 193 G HA2 -0.314 3.646 3.960 0.001 0.000 0.226 193 G HA3 -0.314 3.646 3.960 0.001 0.000 0.226 193 G C -0.123 174.782 174.900 0.009 0.000 0.992 193 G CA 0.282 45.443 45.100 0.102 0.000 0.632 193 G HN 0.266 nan 8.290 nan 0.000 0.511 194 Y N -0.340 120.093 120.300 0.223 0.000 2.602 194 Y HA 0.821 5.371 4.550 0.001 0.000 0.330 194 Y C 0.453 176.447 175.900 0.157 0.000 1.114 194 Y CA -0.988 57.233 58.100 0.202 0.000 1.182 194 Y CB 1.681 40.219 38.460 0.131 0.000 1.305 194 Y HN 0.240 nan 8.280 nan 0.000 0.502 195 I N 1.223 121.945 120.570 0.253 0.000 2.607 195 I HA 0.457 4.627 4.170 0.001 0.000 0.290 195 I C -1.333 174.776 176.117 -0.013 0.000 1.129 195 I CA -0.818 60.389 61.300 -0.155 0.000 1.042 195 I CB 1.327 38.991 38.000 -0.560 0.000 1.242 195 I HN 0.615 nan 8.210 nan 0.000 0.421 196 R N 7.694 128.180 120.500 -0.024 0.000 2.229 196 R HA 0.591 4.932 4.340 0.001 0.000 0.328 196 R C -1.039 175.350 176.300 0.149 0.000 1.009 196 R CA -0.429 55.728 56.100 0.095 0.000 0.864 196 R CB 1.479 31.710 30.300 -0.116 0.000 1.085 196 R HN 0.581 nan 8.270 nan 0.000 0.453 197 M N 1.734 121.525 119.600 0.318 0.000 2.364 197 M HA 0.222 4.703 4.480 0.001 0.000 0.334 197 M C -0.032 176.503 176.300 0.391 0.000 1.107 197 M CA -0.609 54.930 55.300 0.398 0.000 0.988 197 M CB 2.086 34.962 32.600 0.460 0.000 1.673 197 M HN 0.479 nan 8.290 nan 0.000 0.441 198 E N 3.169 123.545 120.200 0.293 0.000 2.502 198 E HA -0.022 4.328 4.350 0.001 0.000 0.261 198 E C -0.572 176.126 176.600 0.163 0.000 0.974 198 E CA 0.320 56.831 56.400 0.185 0.000 0.936 198 E CB 0.849 30.618 29.700 0.116 0.000 0.926 198 E HN 0.520 nan 8.360 nan 0.000 0.459 199 R N 2.632 123.099 120.500 -0.055 0.000 2.604 199 R HA 0.422 4.763 4.340 0.001 0.000 0.287 199 R C 0.021 176.241 176.300 -0.132 0.000 0.970 199 R CA 0.328 56.259 56.100 -0.283 0.000 0.946 199 R CB 1.218 30.867 30.300 -1.085 0.000 1.127 199 R HN 0.689 nan 8.270 nan 0.000 0.473 200 G N 4.536 113.334 108.800 -0.004 0.000 2.272 200 G HA2 -0.244 3.717 3.960 0.001 0.000 0.280 200 G HA3 -0.244 3.717 3.960 0.001 0.000 0.280 200 G C 0.109 175.029 174.900 0.032 0.000 1.067 200 G CA 0.502 45.608 45.100 0.011 0.000 0.902 200 G HN 0.720 nan 8.290 nan 0.000 0.500 201 I N -2.410 118.205 120.570 0.074 0.000 3.079 201 I HA 0.600 4.771 4.170 0.001 0.000 0.295 201 I C 1.771 177.919 176.117 0.051 0.000 1.094 201 I CA -0.132 61.204 61.300 0.060 0.000 1.295 201 I CB 0.731 38.778 38.000 0.078 0.000 1.443 201 I HN 0.303 nan 8.210 nan 0.000 0.607 202 S N 0.064 115.788 115.700 0.039 0.000 2.419 202 S HA -0.179 4.291 4.470 0.001 0.000 0.233 202 S C 0.776 175.399 174.600 0.039 0.000 1.016 202 S CA 0.882 59.102 58.200 0.033 0.000 0.974 202 S CB -0.609 62.606 63.200 0.026 0.000 0.786 202 S HN 0.846 nan 8.310 nan 0.000 0.492 203 D N 1.804 122.233 120.400 0.049 0.000 2.365 203 D HA 0.212 4.852 4.640 0.001 0.000 0.237 203 D C 0.657 176.993 176.300 0.059 0.000 1.190 203 D CA -0.212 53.818 54.000 0.050 0.000 0.867 203 D CB 0.759 41.592 40.800 0.055 0.000 1.050 203 D HN 0.167 nan 8.370 nan 0.000 0.491 204 K N 2.427 122.857 120.400 0.050 0.000 2.442 204 K HA -0.139 4.182 4.320 0.001 0.000 0.199 204 K C 0.936 177.572 176.600 0.060 0.000 1.044 204 K CA 0.734 57.054 56.287 0.055 0.000 0.941 204 K CB 0.330 32.856 32.500 0.042 0.000 0.759 204 K HN 0.602 nan 8.250 nan 0.000 0.472 205 E N 0.437 120.670 120.200 0.055 0.000 2.482 205 E HA 0.010 4.361 4.350 0.001 0.000 0.196 205 E C 0.602 177.241 176.600 0.065 0.000 1.047 205 E CA 0.122 56.551 56.400 0.049 0.000 0.869 205 E CB 0.121 29.844 29.700 0.039 0.000 0.836 205 E HN 0.368 nan 8.360 nan 0.000 0.520 206 G N 1.576 110.434 108.800 0.095 0.000 2.712 206 G HA2 -0.234 3.727 3.960 0.001 0.000 0.686 206 G HA3 -0.234 3.727 3.960 0.001 0.000 0.686 206 G C -0.645 174.340 174.900 0.143 0.000 1.321 206 G CA -0.695 44.490 45.100 0.142 0.000 0.813 206 G HN 0.127 nan 8.290 nan 0.000 0.599 207 L N 1.419 122.762 121.223 0.200 0.000 2.584 207 L HA 0.370 4.710 4.340 0.001 0.000 0.272 207 L C 1.739 178.728 176.870 0.198 0.000 1.195 207 L CA 1.278 56.247 54.840 0.215 0.000 0.920 207 L CB -0.398 41.835 42.059 0.290 0.000 1.173 207 L HN 1.731 nan 8.230 nan 0.000 0.489 208 c N 3.016 121.722 118.600 0.176 0.000 4.326 208 c HA -0.134 4.436 4.570 0.001 0.000 0.284 208 c C 1.489 175.604 174.090 0.042 0.000 1.419 208 c CA 0.521 56.919 56.329 0.114 0.000 1.920 208 c CB -2.829 39.737 42.510 0.094 0.000 1.306 208 c HN 1.793 nan 8.230 nan 0.000 0.786 209 G N -0.499 108.334 108.800 0.055 0.000 2.143 209 G HA2 -0.350 3.610 3.960 0.001 0.000 0.248 209 G HA3 -0.350 3.610 3.960 0.001 0.000 0.248 209 G C 0.569 175.468 174.900 -0.003 0.000 0.991 209 G CA 0.452 45.567 45.100 0.024 0.000 0.689 209 G HN 0.969 nan 8.290 nan 0.000 0.522 210 I N -0.078 120.492 120.570 -0.000 0.000 2.502 210 I HA -0.057 4.114 4.170 0.001 0.000 0.258 210 I C 2.460 178.518 176.117 -0.100 0.000 1.172 210 I CA 2.040 63.300 61.300 -0.067 0.000 1.430 210 I CB -0.013 37.937 38.000 -0.083 0.000 1.086 210 I HN 0.427 nan 8.210 nan 0.000 0.440 211 A N -0.494 122.304 122.820 -0.036 0.000 2.308 211 A HA 0.128 4.448 4.320 0.001 0.000 0.217 211 A C 2.012 179.586 177.584 -0.016 0.000 1.216 211 A CA -0.080 51.939 52.037 -0.030 0.000 0.864 211 A CB -0.229 18.791 19.000 0.035 0.000 0.902 211 A HN 0.405 nan 8.150 nan 0.000 0.499 212 M N -1.031 118.559 119.600 -0.017 0.000 2.200 212 M HA 0.006 4.487 4.480 0.001 0.000 0.265 212 M C 0.876 177.163 176.300 -0.022 0.000 1.066 212 M CA 1.216 56.509 55.300 -0.013 0.000 1.127 212 M CB 0.207 32.800 32.600 -0.011 0.000 1.379 212 M HN 0.315 nan 8.290 nan 0.000 0.420 213 E N 0.688 120.866 120.200 -0.036 0.000 3.666 213 E HA 0.446 4.796 4.350 0.001 0.000 0.230 213 E C -1.426 175.153 176.600 -0.035 0.000 1.235 213 E CA -0.186 56.191 56.400 -0.038 0.000 1.096 213 E CB 0.603 30.272 29.700 -0.052 0.000 1.287 213 E HN 0.219 nan 8.360 nan 0.000 0.406 214 A N 1.453 124.261 122.820 -0.021 0.000 2.305 214 A HA 0.808 5.128 4.320 0.001 0.000 0.322 214 A C -0.250 177.362 177.584 0.047 0.000 1.187 214 A CA -0.138 51.898 52.037 -0.000 0.000 0.825 214 A CB 0.859 19.843 19.000 -0.028 0.000 1.164 214 A HN 0.550 nan 8.150 nan 0.000 0.498 215 S N 0.552 116.308 115.700 0.094 0.000 2.596 215 S HA 0.871 5.341 4.470 0.001 0.000 0.270 215 S C -0.952 173.702 174.600 0.090 0.000 1.155 215 S CA -0.623 57.601 58.200 0.041 0.000 0.827 215 S CB 1.130 64.387 63.200 0.094 0.000 1.130 215 S HN 1.633 nan 8.310 nan 0.000 0.467 216 Y N -2.252 117.967 120.300 -0.134 0.000 2.625 216 Y HA 0.887 5.437 4.550 0.001 0.000 0.338 216 Y C -3.372 172.144 175.900 -0.640 0.000 1.123 216 Y CA -2.562 55.338 58.100 -0.332 0.000 1.046 216 Y CB 0.651 39.007 38.460 -0.173 0.000 1.299 216 Y HN 0.568 nan 8.280 nan 0.000 0.464 217 P HA 0.461 nan 4.420 nan 0.000 0.282 217 P C -0.878 176.357 177.300 -0.109 0.000 1.259 217 P CA -0.208 62.595 63.100 -0.494 0.000 0.826 217 P CB 2.308 33.782 31.700 -0.376 0.000 1.064 218 I N 1.363 121.876 120.570 -0.094 0.000 2.404 218 I HA 0.420 4.590 4.170 0.001 0.000 0.293 218 I C 0.466 176.567 176.117 -0.026 0.000 0.992 218 I CA -0.519 60.770 61.300 -0.020 0.000 1.149 218 I CB 1.842 39.824 38.000 -0.029 0.000 1.315 218 I HN 0.257 nan 8.210 nan 0.000 0.446 219 K N 6.394 126.783 120.400 -0.018 0.000 2.687 219 K HA 0.360 4.680 4.320 0.001 0.000 0.249 219 K C -0.321 176.271 176.600 -0.013 0.000 0.994 219 K CA -0.504 55.773 56.287 -0.017 0.000 0.913 219 K CB 1.327 33.814 32.500 -0.022 0.000 1.202 219 K HN 0.522 nan 8.250 nan 0.000 0.460 220 K N 0.499 120.893 120.400 -0.009 0.000 2.020 220 K HA 0.032 4.352 4.320 0.001 0.000 0.206 220 K C 0.861 177.457 176.600 -0.005 0.000 1.038 220 K CA 0.394 56.677 56.287 -0.007 0.000 0.947 220 K CB -0.051 32.446 32.500 -0.005 0.000 0.744 220 K HN 0.458 nan 8.250 nan 0.000 0.442 221 S N 0.854 116.551 115.700 -0.005 0.000 2.573 221 S HA -0.024 4.447 4.470 0.001 0.000 0.277 221 S C 0.938 175.536 174.600 -0.003 0.000 1.346 221 S CA -0.200 57.998 58.200 -0.003 0.000 1.034 221 S CB 0.796 63.995 63.200 -0.003 0.000 0.879 221 S HN 0.339 nan 8.310 nan 0.000 0.528 222 S N 2.603 118.303 115.700 -0.001 0.000 2.605 222 S HA 0.188 4.659 4.470 0.001 0.000 0.217 222 S C 0.238 174.839 174.600 0.001 0.000 0.958 222 S CA -0.495 57.705 58.200 0.000 0.000 0.919 222 S CB -0.489 62.713 63.200 0.003 0.000 0.780 222 S HN 0.675 nan 8.310 nan 0.000 0.507 223 N N 1.859 120.559 118.700 0.000 0.000 2.489 223 N HA 0.492 5.233 4.740 0.001 0.000 0.284 223 N C -1.077 174.434 175.510 0.001 0.000 1.158 223 N CA -0.372 52.679 53.050 0.001 0.000 0.965 223 N CB 0.718 39.206 38.487 0.001 0.000 1.195 223 N HN 0.176 nan 8.380 nan 0.000 0.506 224 N N 0.099 118.800 118.700 0.002 0.000 2.329 224 N HA 0.460 5.201 4.740 0.001 0.000 0.282 224 N C -2.774 172.738 175.510 0.003 0.000 1.198 224 N CA -0.913 52.139 53.050 0.003 0.000 0.790 224 N CB 1.930 40.420 38.487 0.005 0.000 1.579 224 N HN 0.449 nan 8.380 nan 0.000 0.475 225 P HA 0.112 nan 4.420 nan 0.000 0.275 225 P C 0.044 177.347 177.300 0.005 0.000 1.228 225 P CA -0.061 63.040 63.100 0.002 0.000 0.786 225 P CB 0.893 32.593 31.700 0.000 0.000 0.927 226 S N 0.000 115.703 115.700 0.005 0.000 2.498 226 S HA 0.000 4.470 4.470 0.001 0.000 0.327 226 S CA 0.000 58.204 58.200 0.007 0.000 1.107 226 S CB 0.000 63.203 63.200 0.006 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517