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 2db4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVXT YAILGFVISF DATA SEQUENCE LLVLNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.424 176.300 0.206 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 M N 1.664 121.357 119.600 0.156 0.000 2.086 2 M HA -0.046 4.435 4.480 0.002 0.000 0.261 2 M C 1.507 177.886 176.300 0.132 0.000 1.067 2 M CA 2.771 58.164 55.300 0.156 0.000 1.116 2 M CB -0.730 31.944 32.600 0.123 0.000 1.348 2 M HN 0.602 nan 8.290 nan 0.000 0.407 3 D N -1.681 118.789 120.400 0.117 0.000 2.149 3 D HA -0.251 4.390 4.640 0.002 0.000 0.198 3 D C 1.942 178.313 176.300 0.118 0.000 0.990 3 D CA 1.363 55.422 54.000 0.098 0.000 0.839 3 D CB -0.231 40.620 40.800 0.086 0.000 0.948 3 D HN 0.527 nan 8.370 nan 0.000 0.460 4 Y N 0.677 120.998 120.300 0.035 0.000 2.163 4 Y HA -0.069 4.482 4.550 0.002 0.000 0.288 4 Y C 1.811 177.729 175.900 0.031 0.000 1.136 4 Y CA 1.402 59.517 58.100 0.026 0.000 1.147 4 Y CB -0.367 38.104 38.460 0.017 0.000 0.987 4 Y HN 0.012 nan 8.280 nan 0.000 0.509 5 L N -0.385 120.777 121.223 -0.102 0.000 2.083 5 L HA -0.201 4.140 4.340 0.002 0.000 0.209 5 L C 2.415 179.233 176.870 -0.087 0.000 1.083 5 L CA 1.362 56.103 54.840 -0.165 0.000 0.752 5 L CB -0.550 41.533 42.059 0.042 0.000 0.899 5 L HN 0.271 nan 8.230 nan 0.000 0.433 6 I N -0.169 120.398 120.570 -0.005 0.000 2.142 6 I HA -0.281 3.890 4.170 0.002 0.000 0.240 6 I C 2.691 178.787 176.117 -0.035 0.000 1.078 6 I CA 2.054 63.357 61.300 0.005 0.000 1.343 6 I CB -0.459 37.559 38.000 0.030 0.000 1.046 6 I HN 0.385 nan 8.210 nan 0.000 0.405 7 T N -2.219 112.306 114.554 -0.047 0.000 2.985 7 T HA -0.066 4.285 4.350 0.002 0.000 0.266 7 T C 1.496 176.145 174.700 -0.085 0.000 1.076 7 T CA 0.635 62.709 62.100 -0.042 0.000 1.135 7 T CB -0.056 68.811 68.868 -0.003 0.000 0.890 7 T HN 0.211 nan 8.240 nan 0.000 0.480 8 Q N 1.045 120.731 119.800 -0.191 0.000 2.204 8 Q HA 0.277 4.618 4.340 0.002 0.000 0.209 8 Q C -0.272 175.615 176.000 -0.188 0.000 0.861 8 Q CA -0.206 55.462 55.803 -0.225 0.000 0.971 8 Q CB -0.245 28.235 28.738 -0.430 0.000 1.095 8 Q HN 0.572 nan 8.270 nan 0.000 0.486 9 N N 0.737 119.361 118.700 -0.127 0.000 2.688 9 N HA -0.178 4.563 4.740 0.002 0.000 0.258 9 N C 0.546 176.002 175.510 -0.091 0.000 1.016 9 N CA 0.884 53.888 53.050 -0.077 0.000 0.747 9 N CB -0.985 37.474 38.487 -0.047 0.000 0.895 9 N HN 0.468 nan 8.380 nan 0.000 0.543 10 G N -1.039 107.682 108.800 -0.132 0.000 3.379 10 G HA2 0.269 4.230 3.960 0.002 0.000 0.253 10 G HA3 0.269 4.230 3.960 0.002 0.000 0.253 10 G C 1.373 176.247 174.900 -0.044 0.000 1.262 10 G CA 0.105 45.125 45.100 -0.133 0.000 0.959 10 G HN 0.499 nan 8.290 nan 0.000 0.524 11 G N 0.835 109.667 108.800 0.052 0.000 2.470 11 G HA2 -0.254 3.707 3.960 0.002 0.000 0.220 11 G HA3 -0.254 3.707 3.960 0.002 0.000 0.220 11 G C 1.577 176.562 174.900 0.141 0.000 1.121 11 G CA 1.146 46.360 45.100 0.189 0.000 0.766 11 G HN 0.467 nan 8.290 nan 0.000 0.553 12 M N 0.890 120.509 119.600 0.032 0.000 2.144 12 M HA -0.082 4.399 4.480 0.002 0.000 0.260 12 M C 2.338 178.612 176.300 -0.043 0.000 1.067 12 M CA 1.367 56.663 55.300 -0.007 0.000 1.095 12 M CB -0.426 32.152 32.600 -0.038 0.000 1.365 12 M HN 0.016 nan 8.290 nan 0.000 0.406 13 V N -0.094 119.735 119.914 -0.142 0.000 2.490 13 V HA -0.258 3.863 4.120 0.002 0.000 0.250 13 V C 2.074 178.017 176.094 -0.252 0.000 1.061 13 V CA 1.926 64.075 62.300 -0.253 0.000 1.064 13 V CB -1.051 30.528 31.823 -0.407 0.000 0.670 13 V HN 0.479 nan 8.190 nan 0.000 0.461 14 F N 0.407 120.390 119.950 0.055 0.000 2.293 14 F HA 0.042 4.569 4.527 0.002 0.000 0.297 14 F C 2.428 178.281 175.800 0.088 0.000 1.089 14 F CA 0.916 58.961 58.000 0.076 0.000 1.377 14 F CB -0.548 38.501 39.000 0.083 0.000 1.051 14 F HN 0.091 nan 8.300 nan 0.000 0.511 15 A N 0.015 122.968 122.820 0.222 0.000 1.930 15 A HA -0.086 4.235 4.320 0.002 0.000 0.217 15 A C 2.278 179.865 177.584 0.004 0.000 1.175 15 A CA 1.548 53.633 52.037 0.080 0.000 0.627 15 A CB -1.079 17.870 19.000 -0.084 0.000 0.815 15 A HN 0.167 nan 8.150 nan 0.000 0.443 16 V N 0.236 120.155 119.914 0.008 0.000 2.295 16 V HA -0.251 3.870 4.120 0.002 0.000 0.246 16 V C 2.540 178.659 176.094 0.041 0.000 1.049 16 V CA 1.865 64.169 62.300 0.008 0.000 1.024 16 V CB -0.770 31.048 31.823 -0.009 0.000 0.648 16 V HN 0.573 nan 8.190 nan 0.000 0.447 17 L N 0.021 121.288 121.223 0.073 0.000 2.079 17 L HA -0.200 4.141 4.340 0.002 0.000 0.210 17 L C 2.736 179.695 176.870 0.149 0.000 1.081 17 L CA 1.555 56.467 54.840 0.121 0.000 0.752 17 L CB -0.807 41.358 42.059 0.177 0.000 0.896 17 L HN 0.395 nan 8.230 nan 0.000 0.433 18 A N -0.125 122.788 122.820 0.156 0.000 1.877 18 A HA -0.247 4.074 4.320 0.002 0.000 0.216 18 A C 2.292 179.943 177.584 0.112 0.000 1.186 18 A CA 1.817 53.949 52.037 0.159 0.000 0.620 18 A CB -0.455 18.655 19.000 0.184 0.000 0.822 18 A HN 0.330 nan 8.150 nan 0.000 0.443 19 M N -0.625 119.011 119.600 0.059 0.000 2.117 19 M HA -0.144 4.337 4.480 0.002 0.000 0.262 19 M C 2.560 178.888 176.300 0.047 0.000 1.065 19 M CA 1.398 56.718 55.300 0.033 0.000 1.114 19 M CB -0.443 32.156 32.600 -0.003 0.000 1.361 19 M HN 0.496 nan 8.290 nan 0.000 0.408 20 A N 0.069 122.920 122.820 0.051 0.000 1.865 20 A HA -0.177 4.144 4.320 0.002 0.000 0.217 20 A C 2.194 179.813 177.584 0.060 0.000 1.191 20 A CA 2.414 54.475 52.037 0.040 0.000 0.623 20 A CB -1.293 17.732 19.000 0.041 0.000 0.826 20 A HN 0.460 nan 8.150 nan 0.000 0.444 21 T N 0.421 115.062 114.554 0.145 0.000 2.684 21 T HA -0.093 4.258 4.350 0.002 0.000 0.267 21 T C 2.229 177.060 174.700 0.219 0.000 1.036 21 T CA 1.928 64.190 62.100 0.269 0.000 1.148 21 T CB -0.598 68.453 68.868 0.304 0.000 0.863 21 T HN 0.637 nan 8.240 nan 0.000 0.436 22 A N 1.347 124.258 122.820 0.152 0.000 1.883 22 A HA -0.165 4.156 4.320 0.002 0.000 0.217 22 A C 2.581 180.237 177.584 0.119 0.000 1.186 22 A CA 2.308 54.428 52.037 0.137 0.000 0.624 22 A CB -1.324 17.760 19.000 0.140 0.000 0.822 22 A HN 0.510 nan 8.150 nan 0.000 0.444 23 T N 0.173 114.780 114.554 0.088 0.000 2.701 23 T HA -0.066 4.285 4.350 0.002 0.000 0.263 23 T C 1.858 176.559 174.700 0.001 0.000 1.040 23 T CA 1.508 63.656 62.100 0.079 0.000 1.147 23 T CB -0.402 68.509 68.868 0.073 0.000 0.865 23 T HN 0.396 nan 8.240 nan 0.000 0.426 24 I N 0.094 120.601 120.570 -0.104 0.000 2.113 24 I HA -0.123 4.048 4.170 0.002 0.000 0.238 24 I C 2.075 177.982 176.117 -0.349 0.000 1.070 24 I CA 1.616 62.735 61.300 -0.302 0.000 1.332 24 I CB -0.379 37.293 38.000 -0.547 0.000 1.044 24 I HN 0.161 nan 8.210 nan 0.000 0.402 25 F N 0.757 120.624 119.950 -0.138 0.000 2.206 25 F HA -0.196 4.332 4.527 0.001 0.000 0.298 25 F C 2.917 178.626 175.800 -0.152 0.000 1.090 25 F CA 1.352 59.216 58.000 -0.226 0.000 1.323 25 F CB -0.698 37.968 39.000 -0.556 0.000 1.028 25 F HN 0.125 nan 8.300 nan 0.000 0.492 26 S N -0.021 115.720 115.700 0.068 0.000 2.368 26 S HA -0.082 4.389 4.470 0.002 0.000 0.224 26 S C 2.401 177.028 174.600 0.044 0.000 1.029 26 S CA 1.037 59.286 58.200 0.082 0.000 0.988 26 S CB -1.433 61.849 63.200 0.137 0.000 0.838 26 S HN 0.337 nan 8.310 nan 0.000 0.462 27 G N 1.898 110.706 108.800 0.014 0.000 2.442 27 G HA2 -0.082 3.879 3.960 0.002 0.000 0.219 27 G HA3 -0.082 3.879 3.960 0.002 0.000 0.219 27 G C 1.425 176.304 174.900 -0.035 0.000 1.141 27 G CA 0.998 46.089 45.100 -0.016 0.000 0.763 27 G HN 0.567 nan 8.290 nan 0.000 0.554 28 I N 1.159 121.696 120.570 -0.055 0.000 2.179 28 I HA -0.079 4.092 4.170 0.002 0.000 0.242 28 I C 3.107 179.206 176.117 -0.030 0.000 1.088 28 I CA 0.981 62.249 61.300 -0.054 0.000 1.357 28 I CB -0.517 37.442 38.000 -0.069 0.000 1.051 28 I HN 0.244 nan 8.210 nan 0.000 0.409 29 G N -0.011 108.780 108.800 -0.015 0.000 2.446 29 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 29 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 29 G C 1.779 176.685 174.900 0.008 0.000 1.168 29 G CA 1.091 46.188 45.100 -0.004 0.000 0.771 29 G HN 0.338 nan 8.290 nan 0.000 0.551 30 S N 0.875 116.581 115.700 0.010 0.000 2.356 30 S HA 0.009 4.480 4.470 0.002 0.000 0.223 30 S C 2.817 177.409 174.600 -0.013 0.000 1.032 30 S CA 1.239 59.439 58.200 0.000 0.000 1.005 30 S CB -0.427 62.766 63.200 -0.012 0.000 0.867 30 S HN 0.600 nan 8.310 nan 0.000 0.449 31 A N 1.619 124.426 122.820 -0.022 0.000 1.908 31 A HA -0.163 4.158 4.320 0.002 0.000 0.218 31 A C 2.050 179.624 177.584 -0.017 0.000 1.181 31 A CA 1.592 53.614 52.037 -0.025 0.000 0.627 31 A CB -0.425 18.555 19.000 -0.033 0.000 0.818 31 A HN 0.449 nan 8.150 nan 0.000 0.445 32 K N -1.022 119.370 120.400 -0.014 0.000 2.057 32 K HA -0.057 4.264 4.320 0.002 0.000 0.206 32 K C 2.189 178.790 176.600 0.002 0.000 1.050 32 K CA 1.014 57.296 56.287 -0.007 0.000 0.935 32 K CB -0.407 32.087 32.500 -0.010 0.000 0.715 32 K HN 0.461 nan 8.250 nan 0.000 0.439 33 G N 0.844 109.647 108.800 0.006 0.000 2.404 33 G HA2 -0.194 3.767 3.960 0.002 0.000 0.215 33 G HA3 -0.194 3.767 3.960 0.002 0.000 0.215 33 G C 1.568 176.472 174.900 0.007 0.000 1.174 33 G CA 0.567 45.676 45.100 0.015 0.000 0.780 33 G HN 0.077 nan 8.290 nan 0.000 0.537 34 V N 1.595 121.507 119.914 -0.003 0.000 2.407 34 V HA -0.056 4.065 4.120 0.002 0.000 0.248 34 V C 3.116 179.206 176.094 -0.007 0.000 1.055 34 V CA 1.941 64.234 62.300 -0.011 0.000 1.049 34 V CB -0.959 30.850 31.823 -0.024 0.000 0.662 34 V HN 0.436 nan 8.190 nan 0.000 0.455 35 G N -0.682 108.115 108.800 -0.006 0.000 2.433 35 G HA2 -0.351 3.611 3.960 0.002 0.000 0.216 35 G HA3 -0.351 3.611 3.960 0.002 0.000 0.216 35 G C 1.658 176.560 174.900 0.004 0.000 1.186 35 G CA 1.234 46.332 45.100 -0.002 0.000 0.779 35 G HN 0.442 nan 8.290 nan 0.000 0.543 36 M N 0.625 120.229 119.600 0.007 0.000 2.117 36 M HA -0.091 4.390 4.480 0.002 0.000 0.262 36 M C 2.485 178.793 176.300 0.013 0.000 1.065 36 M CA 2.067 57.374 55.300 0.011 0.000 1.114 36 M CB -0.312 32.296 32.600 0.015 0.000 1.361 36 M HN 0.224 nan 8.290 nan 0.000 0.408 37 T N 0.009 114.569 114.554 0.011 0.000 2.857 37 T HA -0.014 4.337 4.350 0.002 0.000 0.266 37 T C 1.682 176.386 174.700 0.007 0.000 1.048 37 T CA 1.241 63.346 62.100 0.010 0.000 1.139 37 T CB -0.802 68.069 68.868 0.006 0.000 0.874 37 T HN 0.681 nan 8.240 nan 0.000 0.455 38 G N 1.564 110.367 108.800 0.006 0.000 2.440 38 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 38 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 38 G C 1.443 176.356 174.900 0.021 0.000 1.154 38 G CA 0.739 45.846 45.100 0.012 0.000 0.767 38 G HN 0.517 nan 8.290 nan 0.000 0.552 39 E N 0.455 120.665 120.200 0.017 0.000 2.077 39 E HA -0.023 4.328 4.350 0.002 0.000 0.193 39 E C 2.929 179.542 176.600 0.022 0.000 0.989 39 E CA 0.795 57.207 56.400 0.019 0.000 0.800 39 E CB -0.179 29.530 29.700 0.015 0.000 0.746 39 E HN 0.423 nan 8.360 nan 0.000 0.452 40 A N 1.398 124.230 122.820 0.020 0.000 1.930 40 A HA -0.046 4.275 4.320 0.002 0.000 0.217 40 A C 2.370 179.970 177.584 0.027 0.000 1.175 40 A CA 1.502 53.552 52.037 0.022 0.000 0.627 40 A CB -0.533 18.479 19.000 0.021 0.000 0.815 40 A HN 0.282 nan 8.150 nan 0.000 0.443 41 A N -0.063 122.773 122.820 0.027 0.000 1.902 41 A HA 0.183 4.504 4.320 0.002 0.000 0.217 41 A C 2.488 180.108 177.584 0.060 0.000 1.181 41 A CA 1.984 54.042 52.037 0.036 0.000 0.623 41 A CB -0.964 18.048 19.000 0.020 0.000 0.818 41 A HN 1.006 nan 8.150 nan 0.000 0.443 42 A N -0.109 122.744 122.820 0.056 0.000 1.902 42 A HA 0.170 4.491 4.320 0.002 0.000 0.217 42 A C 2.495 180.105 177.584 0.044 0.000 1.181 42 A CA 2.034 54.106 52.037 0.058 0.000 0.623 42 A CB -0.988 18.039 19.000 0.044 0.000 0.818 42 A HN 1.043 nan 8.150 nan 0.000 0.443 43 A N -0.476 122.365 122.820 0.034 0.000 1.933 43 A HA -0.035 4.286 4.320 0.002 0.000 0.218 43 A C 2.129 179.731 177.584 0.031 0.000 1.175 43 A CA 1.726 53.779 52.037 0.028 0.000 0.628 43 A CB -0.595 18.419 19.000 0.023 0.000 0.814 43 A HN 0.738 nan 8.150 nan 0.000 0.444 44 L N -0.201 121.044 121.223 0.037 0.000 2.046 44 L HA -0.094 4.248 4.340 0.002 0.000 0.208 44 L C 2.291 179.189 176.870 0.046 0.000 1.077 44 L CA 2.768 57.632 54.840 0.039 0.000 0.747 44 L CB -1.022 41.062 42.059 0.042 0.000 0.896 44 L HN 0.331 nan 8.230 nan 0.000 0.432 45 T N -1.105 113.485 114.554 0.061 0.000 2.929 45 T HA -0.146 4.205 4.350 0.002 0.000 0.271 45 T C 1.718 176.440 174.700 0.036 0.000 1.085 45 T CA 1.468 63.608 62.100 0.067 0.000 1.125 45 T CB -0.694 68.236 68.868 0.103 0.000 0.874 45 T HN 0.705 nan 8.240 nan 0.000 0.494 46 T N 0.261 114.832 114.554 0.028 0.000 2.962 46 T HA -0.059 4.292 4.350 0.002 0.000 0.270 46 T C 2.064 176.772 174.700 0.014 0.000 1.088 46 T CA 1.392 63.502 62.100 0.016 0.000 1.127 46 T CB -0.257 68.620 68.868 0.014 0.000 0.883 46 T HN 0.511 nan 8.240 nan 0.000 0.493 47 S N -0.134 115.578 115.700 0.019 0.000 2.670 47 S HA 0.256 4.727 4.470 0.002 0.000 0.241 47 S C 0.843 175.455 174.600 0.020 0.000 1.077 47 S CA -0.667 57.544 58.200 0.017 0.000 0.899 47 S CB 0.027 63.237 63.200 0.017 0.000 0.835 47 S HN 0.513 nan 8.310 nan 0.000 0.481 48 Q N 1.933 121.750 119.800 0.029 0.000 2.943 48 Q HA 0.363 4.704 4.340 0.002 0.000 0.327 48 Q C -2.318 173.711 176.000 0.048 0.000 0.937 48 Q CA -1.917 53.907 55.803 0.034 0.000 0.914 48 Q CB 1.765 30.523 28.738 0.034 0.000 1.339 48 Q HN 0.365 nan 8.270 nan 0.000 0.417 49 P HA -0.203 nan 4.420 nan 0.000 0.226 49 P C 0.882 178.229 177.300 0.078 0.000 1.153 49 P CA 1.055 64.186 63.100 0.052 0.000 0.777 49 P CB 0.369 32.070 31.700 0.002 0.000 0.794 50 E N 1.481 121.716 120.200 0.059 0.000 2.409 50 E HA -0.147 4.204 4.350 0.002 0.000 0.198 50 E C 0.937 177.588 176.600 0.084 0.000 1.024 50 E CA 0.857 57.294 56.400 0.063 0.000 0.861 50 E CB -0.481 29.240 29.700 0.036 0.000 0.788 50 E HN 0.284 nan 8.360 nan 0.000 0.521 51 K N 0.085 120.541 120.400 0.092 0.000 2.410 51 K HA 0.108 4.429 4.320 0.002 0.000 0.200 51 K C 1.054 177.713 176.600 0.098 0.000 1.023 51 K CA -0.327 56.005 56.287 0.076 0.000 1.149 51 K CB -0.169 32.361 32.500 0.051 0.000 0.859 51 K HN -0.001 nan 8.250 nan 0.000 0.514 52 F N 1.678 121.626 119.950 -0.003 0.000 2.065 52 F HA -0.194 4.331 4.527 -0.003 0.000 0.298 52 F C 2.045 177.841 175.800 -0.007 0.000 1.112 52 F CA 2.068 60.065 58.000 -0.005 0.000 1.212 52 F CB -0.672 38.324 39.000 -0.007 0.000 0.975 52 F HN 0.076 nan 8.300 nan 0.000 0.476 53 G N -0.263 108.456 108.800 -0.136 0.000 2.446 53 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 53 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 53 G C 1.517 176.284 174.900 -0.221 0.000 1.168 53 G CA 0.825 45.784 45.100 -0.236 0.000 0.771 53 G HN 0.387 nan 8.290 nan 0.000 0.551 54 Q N 0.338 120.065 119.800 -0.121 0.000 2.119 54 Q HA 0.006 4.348 4.340 0.002 0.000 0.201 54 Q C 2.980 178.913 176.000 -0.111 0.000 0.972 54 Q CA 1.327 57.075 55.803 -0.092 0.000 0.847 54 Q CB -0.537 28.175 28.738 -0.043 0.000 0.903 54 Q HN 0.469 nan 8.270 nan 0.000 0.433 55 A N 0.698 123.440 122.820 -0.129 0.000 1.930 55 A HA -0.146 4.175 4.320 0.002 0.000 0.217 55 A C 2.106 179.581 177.584 -0.183 0.000 1.175 55 A CA 1.101 53.070 52.037 -0.114 0.000 0.627 55 A CB -0.526 18.439 19.000 -0.058 0.000 0.815 55 A HN 0.320 nan 8.150 nan 0.000 0.443 56 L N -0.054 120.954 121.223 -0.358 0.000 2.056 56 L HA -0.056 4.285 4.340 0.002 0.000 0.207 56 L C 2.190 178.935 176.870 -0.209 0.000 1.078 56 L CA 1.549 56.171 54.840 -0.363 0.000 0.749 56 L CB -0.420 41.252 42.059 -0.646 0.000 0.901 56 L HN 0.428 nan 8.230 nan 0.000 0.433 57 I N -1.063 119.398 120.570 -0.182 0.000 2.163 57 I HA -0.353 3.818 4.170 0.002 0.000 0.243 57 I C 2.396 178.464 176.117 -0.081 0.000 1.085 57 I CA 1.476 62.706 61.300 -0.116 0.000 1.347 57 I CB -0.345 37.597 38.000 -0.097 0.000 1.044 57 I HN 0.250 nan 8.210 nan 0.000 0.408 58 L N 0.060 121.241 121.223 -0.070 0.000 2.079 58 L HA -0.273 4.068 4.340 0.002 0.000 0.210 58 L C 2.700 179.550 176.870 -0.034 0.000 1.081 58 L CA 1.415 56.233 54.840 -0.037 0.000 0.752 58 L CB -0.525 41.521 42.059 -0.020 0.000 0.896 58 L HN 0.370 nan 8.230 nan 0.000 0.433 59 Q N 0.136 119.903 119.800 -0.054 0.000 2.170 59 Q HA -0.199 4.142 4.340 0.002 0.000 0.203 59 Q C 2.192 178.165 176.000 -0.044 0.000 0.976 59 Q CA 1.307 57.083 55.803 -0.044 0.000 0.858 59 Q CB 0.039 28.745 28.738 -0.055 0.000 0.907 59 Q HN 0.554 nan 8.270 nan 0.000 0.433 60 L N 0.156 121.343 121.223 -0.059 0.000 2.418 60 L HA -0.103 4.238 4.340 0.002 0.000 0.218 60 L C 1.990 178.830 176.870 -0.049 0.000 1.125 60 L CA -0.223 54.580 54.840 -0.061 0.000 0.835 60 L CB -0.159 41.853 42.059 -0.077 0.000 0.953 60 L HN 0.244 nan 8.230 nan 0.000 0.454 61 L N 0.927 122.130 121.223 -0.034 0.000 2.013 61 L HA -0.140 4.201 4.340 0.002 0.000 0.212 61 L C -0.488 176.380 176.870 -0.002 0.000 1.073 61 L CA 2.205 57.035 54.840 -0.015 0.000 0.753 61 L CB -1.817 40.243 42.059 0.002 0.000 0.890 61 L HN 0.182 nan 8.230 nan 0.000 0.432 62 P HA 0.040 nan 4.420 nan 0.000 0.258 62 P C 1.136 178.434 177.300 -0.002 0.000 1.319 62 P CA 0.726 63.837 63.100 0.018 0.000 0.785 62 P CB -0.401 31.313 31.700 0.023 0.000 1.252 63 G N -0.383 108.398 108.800 -0.032 0.000 2.838 63 G HA2 -0.099 3.862 3.960 0.002 0.000 0.210 63 G HA3 -0.099 3.862 3.960 0.002 0.000 0.210 63 G C 1.290 176.127 174.900 -0.105 0.000 1.153 63 G CA 0.619 45.681 45.100 -0.064 0.000 0.778 63 G HN 0.344 nan 8.290 nan 0.000 0.539 64 T N -1.694 112.790 114.554 -0.117 0.000 3.014 64 T HA 0.001 4.352 4.350 0.002 0.000 0.263 64 T C 2.147 176.698 174.700 -0.248 0.000 1.078 64 T CA 0.930 62.859 62.100 -0.284 0.000 1.135 64 T CB -0.049 68.606 68.868 -0.355 0.000 0.895 64 T HN 0.187 nan 8.240 nan 0.000 0.480 65 Q N 1.682 121.503 119.800 0.034 0.000 2.062 65 Q HA 0.010 4.351 4.340 0.002 0.000 0.209 65 Q C 2.623 178.698 176.000 0.126 0.000 0.996 65 Q CA 2.284 58.198 55.803 0.186 0.000 0.859 65 Q CB -1.153 27.677 28.738 0.152 0.000 0.920 65 Q HN 0.690 nan 8.270 nan 0.000 0.415 66 G N -0.234 108.587 108.800 0.036 0.000 2.432 66 G HA2 -0.183 3.778 3.960 0.002 0.000 0.219 66 G HA3 -0.183 3.778 3.960 0.002 0.000 0.219 66 G C 1.260 176.183 174.900 0.038 0.000 1.135 66 G CA 0.676 45.797 45.100 0.036 0.000 0.767 66 G HN 0.245 nan 8.290 nan 0.000 0.550 67 L N -1.144 120.032 121.223 -0.080 0.000 2.056 67 L HA -0.025 4.316 4.340 0.002 0.000 0.207 67 L C 2.635 179.499 176.870 -0.011 0.000 1.078 67 L CA 0.853 55.626 54.840 -0.113 0.000 0.749 67 L CB -0.580 41.299 42.059 -0.299 0.000 0.901 67 L HN 0.217 nan 8.230 nan 0.000 0.433 68 Y N 0.354 120.655 120.300 0.002 0.000 2.128 68 Y HA -0.219 4.332 4.550 0.002 0.000 0.284 68 Y C 2.688 178.760 175.900 0.287 0.000 1.154 68 Y CA 0.917 59.011 58.100 -0.010 0.000 1.149 68 Y CB -0.761 37.647 38.460 -0.086 0.000 0.976 68 Y HN 0.177 nan 8.280 nan 0.000 0.505 69 G N -0.405 108.632 108.800 0.394 0.000 2.440 69 G HA2 -0.326 3.635 3.960 0.002 0.000 0.218 69 G HA3 -0.326 3.635 3.960 0.002 0.000 0.218 69 G C 1.507 176.587 174.900 0.299 0.000 1.154 69 G CA 0.894 46.185 45.100 0.318 0.000 0.767 69 G HN 0.435 nan 8.290 nan 0.000 0.552 70 F N 1.285 121.318 119.950 0.138 0.000 2.095 70 F HA -0.113 4.416 4.527 0.002 0.000 0.298 70 F C 2.686 178.601 175.800 0.192 0.000 1.104 70 F CA 1.546 59.612 58.000 0.111 0.000 1.232 70 F CB -0.264 38.755 39.000 0.031 0.000 0.987 70 F HN 0.008 nan 8.300 nan 0.000 0.475 71 V N 0.642 120.760 119.914 0.340 0.000 2.343 71 V HA -0.316 3.805 4.120 0.002 0.000 0.247 71 V C 2.462 178.764 176.094 0.347 0.000 1.051 71 V CA 1.527 64.036 62.300 0.349 0.000 1.036 71 V CB -0.661 31.456 31.823 0.492 0.000 0.654 71 V HN 0.328 nan 8.190 nan 0.000 0.451 72 I N 0.603 121.401 120.570 0.381 0.000 2.179 72 I HA -0.208 3.963 4.170 0.002 0.000 0.242 72 I C 2.716 178.904 176.117 0.118 0.000 1.088 72 I CA 1.963 63.411 61.300 0.246 0.000 1.357 72 I CB -1.630 36.522 38.000 0.254 0.000 1.051 72 I HN 0.312 nan 8.210 nan 0.000 0.409 73 A N 0.233 123.101 122.820 0.079 0.000 1.908 73 A HA -0.270 4.051 4.320 0.002 0.000 0.218 73 A C 2.303 179.864 177.584 -0.038 0.000 1.181 73 A CA 1.511 53.545 52.037 -0.005 0.000 0.627 73 A CB -1.084 17.890 19.000 -0.043 0.000 0.818 73 A HN 0.383 nan 8.150 nan 0.000 0.445 74 F N 0.186 119.996 119.950 -0.232 0.000 2.259 74 F HA -0.014 4.515 4.527 0.002 0.000 0.298 74 F C 1.833 177.629 175.800 -0.008 0.000 1.088 74 F CA 1.211 59.102 58.000 -0.181 0.000 1.358 74 F CB -0.117 38.686 39.000 -0.329 0.000 1.040 74 F HN 0.125 nan 8.300 nan 0.000 0.505 75 L N -0.324 120.934 121.223 0.058 0.000 2.093 75 L HA -0.210 4.131 4.340 0.002 0.000 0.208 75 L C 2.332 179.120 176.870 -0.137 0.000 1.085 75 L CA 1.142 55.962 54.840 -0.035 0.000 0.755 75 L CB -0.571 41.469 42.059 -0.031 0.000 0.904 75 L HN 0.140 nan 8.230 nan 0.000 0.435 76 I N -1.137 119.351 120.570 -0.137 0.000 2.252 76 I HA -0.320 3.851 4.170 0.002 0.000 0.245 76 I C 2.463 178.361 176.117 -0.365 0.000 1.102 76 I CA 1.257 62.371 61.300 -0.310 0.000 1.385 76 I CB -0.343 37.476 38.000 -0.301 0.000 1.064 76 I HN 0.126 nan 8.210 nan 0.000 0.414 77 F N 2.484 122.185 119.950 -0.415 0.000 2.065 77 F HA -0.264 4.264 4.527 0.002 0.000 0.298 77 F C 2.286 177.828 175.800 -0.431 0.000 1.112 77 F CA 2.128 59.870 58.000 -0.431 0.000 1.212 77 F CB -0.395 38.306 39.000 -0.497 0.000 0.975 77 F HN 0.070 nan 8.300 nan 0.000 0.476 78 I N -2.000 118.253 120.570 -0.529 0.000 3.176 78 I HA -0.088 4.083 4.170 0.002 0.000 0.275 78 I C 0.979 176.889 176.117 -0.344 0.000 1.298 78 I CA 1.197 62.204 61.300 -0.488 0.000 1.445 78 I CB -0.634 37.156 38.000 -0.350 0.000 1.075 78 I HN 0.120 nan 8.210 nan 0.000 0.482 79 N N 1.484 119.993 118.700 -0.317 0.000 2.238 79 N HA 0.191 4.932 4.740 0.002 0.000 0.222 79 N C 0.760 176.138 175.510 -0.220 0.000 1.133 79 N CA 0.226 53.162 53.050 -0.190 0.000 0.854 79 N CB 1.130 39.592 38.487 -0.042 0.000 1.041 79 N HN 0.443 nan 8.380 nan 0.000 0.510 80 L N -3.282 117.730 121.223 -0.352 0.000 3.014 80 L HA 0.535 4.876 4.340 0.002 0.000 0.263 80 L C 0.964 177.689 176.870 -0.242 0.000 1.207 80 L CA -0.458 54.200 54.840 -0.303 0.000 1.017 80 L CB -0.078 41.745 42.059 -0.393 0.000 1.360 80 L HN -0.207 nan 8.230 nan 0.000 0.560 81 G N 0.403 109.059 108.800 -0.240 0.000 3.213 81 G HA2 0.438 4.399 3.960 0.002 0.000 0.263 81 G HA3 0.438 4.399 3.960 0.002 0.000 0.263 81 G C 0.150 174.982 174.900 -0.112 0.000 0.829 81 G CA 0.571 45.557 45.100 -0.190 0.000 1.983 81 G HN 0.522 nan 8.290 nan 0.000 0.616 82 S N -0.177 115.471 115.700 -0.087 0.000 3.255 82 S HA 0.631 5.102 4.470 0.002 0.000 0.305 82 S C -0.686 173.893 174.600 -0.035 0.000 1.067 82 S CA -0.639 57.532 58.200 -0.047 0.000 0.966 82 S CB 1.666 64.855 63.200 -0.019 0.000 1.366 82 S HN 0.140 nan 8.310 nan 0.000 0.717 83 D N -0.299 120.089 120.400 -0.019 0.000 2.945 83 D HA 0.267 4.908 4.640 0.002 0.000 0.366 83 D C -0.377 175.920 176.300 -0.005 0.000 1.352 83 D CA -0.268 53.721 54.000 -0.018 0.000 0.810 83 D CB -0.334 40.455 40.800 -0.018 0.000 1.170 83 D HN 0.488 nan 8.370 nan 0.000 0.461 84 M N 1.894 121.500 119.600 0.009 0.000 2.260 84 M HA 0.057 4.538 4.480 0.002 0.000 0.348 84 M C 0.326 176.652 176.300 0.043 0.000 1.342 84 M CA 0.116 55.442 55.300 0.044 0.000 1.040 84 M CB 0.490 33.137 32.600 0.079 0.000 1.810 84 M HN 0.262 nan 8.290 nan 0.000 0.453 85 S N 3.465 119.191 115.700 0.043 0.000 2.614 85 S HA 0.167 4.638 4.470 0.002 0.000 0.265 85 S C 0.972 175.619 174.600 0.079 0.000 1.303 85 S CA -1.079 57.144 58.200 0.038 0.000 1.000 85 S CB 1.217 64.425 63.200 0.014 0.000 0.935 85 S HN 0.643 nan 8.310 nan 0.000 0.551 86 V N 1.944 121.908 119.914 0.083 0.000 2.343 86 V HA -0.155 3.966 4.120 0.002 0.000 0.247 86 V C 2.510 178.621 176.094 0.028 0.000 1.051 86 V CA 1.806 64.184 62.300 0.129 0.000 1.036 86 V CB -0.941 30.952 31.823 0.118 0.000 0.654 86 V HN 0.805 nan 8.190 nan 0.000 0.451 87 V N -0.305 119.602 119.914 -0.011 0.000 2.252 87 V HA -0.403 3.718 4.120 0.002 0.000 0.249 87 V C 2.435 178.496 176.094 -0.054 0.000 1.056 87 V CA 2.645 64.914 62.300 -0.051 0.000 1.022 87 V CB -0.701 31.092 31.823 -0.050 0.000 0.641 87 V HN 0.633 nan 8.190 nan 0.000 0.445 88 Q N -0.133 119.651 119.800 -0.027 0.000 2.096 88 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 88 Q C 2.233 178.263 176.000 0.050 0.000 0.982 88 Q CA 2.049 57.819 55.803 -0.056 0.000 0.850 88 Q CB -0.529 28.209 28.738 0.000 0.000 0.901 88 Q HN 0.668 nan 8.270 nan 0.000 0.422 89 G N 0.906 109.821 108.800 0.191 0.000 2.446 89 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 89 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 89 G C 1.352 176.396 174.900 0.241 0.000 1.168 89 G CA 0.910 46.215 45.100 0.341 0.000 0.771 89 G HN 0.337 nan 8.290 nan 0.000 0.551 90 L N 0.475 121.704 121.223 0.009 0.000 2.141 90 L HA -0.065 4.276 4.340 0.002 0.000 0.209 90 L C 2.707 179.548 176.870 -0.049 0.000 1.094 90 L CA 0.674 55.441 54.840 -0.121 0.000 0.763 90 L CB -0.421 41.477 42.059 -0.269 0.000 0.908 90 L HN 0.116 nan 8.230 nan 0.000 0.437 91 N N 0.154 118.803 118.700 -0.084 0.000 2.104 91 N HA -0.182 4.559 4.740 0.002 0.000 0.190 91 N C 1.814 177.252 175.510 -0.119 0.000 1.024 91 N CA 1.541 54.500 53.050 -0.151 0.000 0.853 91 N CB -0.426 37.899 38.487 -0.271 0.000 1.008 91 N HN 0.262 nan 8.380 nan 0.000 0.424 92 F N 0.486 120.440 119.950 0.008 0.000 2.146 92 F HA -0.111 4.417 4.527 0.002 0.000 0.298 92 F C 2.187 178.015 175.800 0.047 0.000 1.096 92 F CA 0.224 58.236 58.000 0.020 0.000 1.275 92 F CB -0.243 38.775 39.000 0.029 0.000 1.008 92 F HN 0.014 nan 8.300 nan 0.000 0.480 93 L N 0.564 121.939 121.223 0.253 0.000 2.012 93 L HA -0.095 4.246 4.340 0.002 0.000 0.210 93 L C 2.428 179.383 176.870 0.141 0.000 1.073 93 L CA 2.222 57.179 54.840 0.196 0.000 0.748 93 L CB -1.461 40.706 42.059 0.179 0.000 0.891 93 L HN 0.102 nan 8.230 nan 0.000 0.431 94 G N -1.276 107.573 108.800 0.082 0.000 2.422 94 G HA2 -0.234 3.728 3.960 0.002 0.000 0.218 94 G HA3 -0.234 3.728 3.960 0.002 0.000 0.218 94 G C 1.610 176.553 174.900 0.072 0.000 1.146 94 G CA 0.772 45.906 45.100 0.057 0.000 0.769 94 G HN 0.649 nan 8.290 nan 0.000 0.547 95 A N 1.234 124.096 122.820 0.069 0.000 1.978 95 A HA -0.049 4.272 4.320 0.002 0.000 0.220 95 A C 2.691 180.341 177.584 0.111 0.000 1.170 95 A CA 2.542 54.623 52.037 0.073 0.000 0.636 95 A CB -0.598 18.446 19.000 0.073 0.000 0.810 95 A HN 0.769 nan 8.150 nan 0.000 0.448 96 S N -0.443 115.345 115.700 0.146 0.000 2.461 96 S HA 0.055 4.526 4.470 0.002 0.000 0.228 96 S C 1.786 176.484 174.600 0.163 0.000 1.005 96 S CA 0.878 59.172 58.200 0.156 0.000 0.942 96 S CB -0.588 62.713 63.200 0.168 0.000 0.776 96 S HN 0.463 nan 8.310 nan 0.000 0.514 97 L N 1.344 122.677 121.223 0.183 0.000 2.017 97 L HA 0.022 4.363 4.340 0.002 0.000 0.208 97 L C -0.547 176.484 176.870 0.267 0.000 1.073 97 L CA 1.184 56.184 54.840 0.266 0.000 0.745 97 L CB -1.893 40.318 42.059 0.253 0.000 0.894 97 L HN 0.251 nan 8.230 nan 0.000 0.432 98 P HA -0.219 nan 4.420 nan 0.000 0.214 98 P C 1.766 179.180 177.300 0.190 0.000 1.163 98 P CA 1.415 64.621 63.100 0.177 0.000 0.889 98 P CB 0.037 31.810 31.700 0.122 0.000 0.790 99 I N -0.498 120.178 120.570 0.177 0.000 2.315 99 I HA -0.138 4.033 4.170 0.002 0.000 0.248 99 I C 2.028 178.238 176.117 0.156 0.000 1.117 99 I CA 1.045 62.467 61.300 0.202 0.000 1.404 99 I CB -1.296 36.867 38.000 0.272 0.000 1.071 99 I HN -0.173 nan 8.210 nan 0.000 0.419 100 A N 0.104 122.970 122.820 0.077 0.000 1.873 100 A HA -0.245 4.076 4.320 0.002 0.000 0.218 100 A C 2.160 179.583 177.584 -0.269 0.000 1.193 100 A CA 2.418 54.373 52.037 -0.136 0.000 0.629 100 A CB -1.270 17.511 19.000 -0.365 0.000 0.826 100 A HN 0.462 nan 8.150 nan 0.000 0.447 101 F N -0.128 119.918 119.950 0.160 0.000 2.446 101 F HA -0.007 4.521 4.527 0.002 0.000 0.292 101 F C 2.867 178.857 175.800 0.317 0.000 1.096 101 F CA 1.284 59.408 58.000 0.207 0.000 1.438 101 F CB -0.486 38.598 39.000 0.139 0.000 1.107 101 F HN 0.331 nan 8.300 nan 0.000 0.546 102 T N -2.091 112.679 114.554 0.360 0.000 2.788 102 T HA -0.074 4.277 4.350 0.002 0.000 0.268 102 T C 2.321 177.188 174.700 0.278 0.000 1.044 102 T CA 1.248 63.532 62.100 0.307 0.000 1.139 102 T CB -1.148 67.867 68.868 0.244 0.000 0.867 102 T HN 0.275 nan 8.240 nan 0.000 0.454 103 G N 1.790 110.725 108.800 0.225 0.000 2.433 103 G HA2 -0.100 3.861 3.960 0.002 0.000 0.216 103 G HA3 -0.100 3.861 3.960 0.002 0.000 0.216 103 G C 1.441 176.427 174.900 0.143 0.000 1.186 103 G CA 1.008 46.219 45.100 0.185 0.000 0.779 103 G HN 0.494 nan 8.290 nan 0.000 0.543 104 L N -0.371 120.915 121.223 0.105 0.000 1.989 104 L HA 0.067 4.408 4.340 0.002 0.000 0.211 104 L C 2.603 179.428 176.870 -0.075 0.000 1.071 104 L CA 1.869 56.695 54.840 -0.024 0.000 0.749 104 L CB -0.665 41.328 42.059 -0.110 0.000 0.890 104 L HN 0.215 nan 8.230 nan 0.000 0.431 105 F N -0.402 119.639 119.950 0.152 0.000 2.234 105 F HA -0.110 4.418 4.527 0.002 0.000 0.296 105 F C 2.810 178.675 175.800 0.109 0.000 1.089 105 F CA 1.243 59.317 58.000 0.123 0.000 1.343 105 F CB -0.859 38.209 39.000 0.113 0.000 1.040 105 F HN 0.306 nan 8.300 nan 0.000 0.498 106 S N -0.144 115.734 115.700 0.296 0.000 2.406 106 S HA -0.046 4.425 4.470 0.002 0.000 0.228 106 S C 2.339 177.040 174.600 0.168 0.000 1.020 106 S CA 0.994 59.333 58.200 0.232 0.000 0.965 106 S CB -1.197 62.158 63.200 0.257 0.000 0.798 106 S HN 0.324 nan 8.310 nan 0.000 0.488 107 G N 2.021 110.903 108.800 0.137 0.000 2.421 107 G HA2 -0.065 3.896 3.960 0.002 0.000 0.216 107 G HA3 -0.065 3.896 3.960 0.002 0.000 0.216 107 G C 1.417 176.359 174.900 0.069 0.000 1.171 107 G CA 1.002 46.156 45.100 0.089 0.000 0.775 107 G HN 0.567 nan 8.290 nan 0.000 0.543 108 I N 1.348 121.954 120.570 0.061 0.000 2.202 108 I HA -0.144 4.027 4.170 0.002 0.000 0.242 108 I C 3.301 179.464 176.117 0.077 0.000 1.091 108 I CA 1.011 62.342 61.300 0.052 0.000 1.368 108 I CB -0.230 37.787 38.000 0.028 0.000 1.058 108 I HN 0.238 nan 8.210 nan 0.000 0.410 109 A N -0.016 122.870 122.820 0.110 0.000 1.902 109 A HA -0.291 4.030 4.320 0.002 0.000 0.217 109 A C 2.316 179.955 177.584 0.091 0.000 1.181 109 A CA 1.899 53.999 52.037 0.105 0.000 0.623 109 A CB -0.726 18.349 19.000 0.125 0.000 0.818 109 A HN 0.513 nan 8.150 nan 0.000 0.443 110 Q N -0.713 119.147 119.800 0.100 0.000 2.079 110 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 110 Q C 2.058 178.099 176.000 0.069 0.000 0.974 110 Q CA 1.510 57.368 55.803 0.092 0.000 0.840 110 Q CB -0.527 28.269 28.738 0.098 0.000 0.898 110 Q HN 0.589 nan 8.270 nan 0.000 0.430 111 G N 0.891 109.725 108.800 0.057 0.000 2.442 111 G HA2 -0.275 3.686 3.960 0.002 0.000 0.219 111 G HA3 -0.275 3.686 3.960 0.002 0.000 0.219 111 G C 1.275 176.199 174.900 0.039 0.000 1.141 111 G CA 0.946 46.070 45.100 0.041 0.000 0.763 111 G HN 0.311 nan 8.290 nan 0.000 0.554 112 K N -0.143 120.283 120.400 0.043 0.000 2.097 112 K HA 0.005 4.326 4.320 0.002 0.000 0.206 112 K C 2.551 179.172 176.600 0.035 0.000 1.049 112 K CA 1.021 57.330 56.287 0.035 0.000 0.933 112 K CB -0.184 32.337 32.500 0.035 0.000 0.717 112 K HN 0.240 nan 8.250 nan 0.000 0.442 113 V N 1.201 121.144 119.914 0.047 0.000 2.379 113 V HA -0.202 3.919 4.120 0.002 0.000 0.245 113 V C 2.320 178.456 176.094 0.070 0.000 1.044 113 V CA 1.965 64.298 62.300 0.056 0.000 1.036 113 V CB -0.607 31.265 31.823 0.082 0.000 0.664 113 V HN 0.333 nan 8.190 nan 0.000 0.453 114 A N 0.145 123.003 122.820 0.063 0.000 1.898 114 A HA -0.063 4.258 4.320 0.002 0.000 0.216 114 A C 2.428 180.037 177.584 0.043 0.000 1.181 114 A CA 1.929 53.999 52.037 0.055 0.000 0.620 114 A CB -0.747 18.276 19.000 0.038 0.000 0.819 114 A HN 0.547 nan 8.150 nan 0.000 0.442 115 A N -0.013 122.828 122.820 0.035 0.000 1.902 115 A HA 0.134 4.455 4.320 0.002 0.000 0.217 115 A C 2.488 180.090 177.584 0.031 0.000 1.181 115 A CA 2.094 54.148 52.037 0.028 0.000 0.623 115 A CB -1.010 18.005 19.000 0.024 0.000 0.818 115 A HN 1.085 nan 8.150 nan 0.000 0.443 116 A N -0.530 122.309 122.820 0.032 0.000 1.972 116 A HA 0.114 4.435 4.320 0.002 0.000 0.219 116 A C 2.350 179.965 177.584 0.051 0.000 1.169 116 A CA 1.843 53.898 52.037 0.029 0.000 0.635 116 A CB -1.279 17.727 19.000 0.009 0.000 0.810 116 A HN 0.753 nan 8.150 nan 0.000 0.446 117 G N -0.030 108.814 108.800 0.073 0.000 2.432 117 G HA2 -0.132 3.829 3.960 0.002 0.000 0.219 117 G HA3 -0.132 3.829 3.960 0.002 0.000 0.219 117 G C 1.347 176.287 174.900 0.066 0.000 1.135 117 G CA 0.955 46.114 45.100 0.097 0.000 0.767 117 G HN 0.387 nan 8.290 nan 0.000 0.550 118 I N 0.673 121.270 120.570 0.046 0.000 2.264 118 I HA -0.150 4.021 4.170 0.002 0.000 0.248 118 I C 2.730 178.870 176.117 0.039 0.000 1.111 118 I CA 1.077 62.398 61.300 0.035 0.000 1.382 118 I CB -0.777 37.239 38.000 0.027 0.000 1.060 118 I HN 0.208 nan 8.210 nan 0.000 0.418 119 Q N 0.357 120.181 119.800 0.040 0.000 2.167 119 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 119 Q C 2.363 178.392 176.000 0.048 0.000 0.970 119 Q CA 1.162 56.988 55.803 0.038 0.000 0.855 119 Q CB -0.153 28.602 28.738 0.030 0.000 0.911 119 Q HN 0.546 nan 8.270 nan 0.000 0.438 120 I N 0.171 120.779 120.570 0.064 0.000 2.179 120 I HA -0.282 3.889 4.170 0.002 0.000 0.242 120 I C 2.196 178.358 176.117 0.074 0.000 1.088 120 I CA 0.593 61.941 61.300 0.081 0.000 1.357 120 I CB -0.347 37.722 38.000 0.115 0.000 1.051 120 I HN 0.163 nan 8.210 nan 0.000 0.409 121 L N 1.344 122.603 121.223 0.060 0.000 2.042 121 L HA -0.195 4.146 4.340 0.002 0.000 0.210 121 L C 2.533 179.429 176.870 0.043 0.000 1.076 121 L CA 2.158 57.025 54.840 0.046 0.000 0.749 121 L CB -0.885 41.193 42.059 0.031 0.000 0.893 121 L HN 0.211 nan 8.230 nan 0.000 0.432 122 A N -0.853 121.992 122.820 0.041 0.000 1.877 122 A HA -0.164 4.157 4.320 0.002 0.000 0.216 122 A C 2.273 179.880 177.584 0.039 0.000 1.186 122 A CA 1.824 53.883 52.037 0.037 0.000 0.620 122 A CB -0.361 18.659 19.000 0.033 0.000 0.822 122 A HN 0.432 nan 8.150 nan 0.000 0.443 123 K N -0.963 119.463 120.400 0.044 0.000 2.168 123 K HA 0.108 4.429 4.320 0.002 0.000 0.201 123 K C -0.046 176.590 176.600 0.060 0.000 1.049 123 K CA 0.634 56.948 56.287 0.045 0.000 0.974 123 K CB 0.254 32.777 32.500 0.039 0.000 0.792 123 K HN 0.203 nan 8.250 nan 0.000 0.463 124 K N 1.416 121.865 120.400 0.082 0.000 2.954 124 K HA 0.207 4.528 4.320 0.002 0.000 0.171 124 K C -2.288 174.385 176.600 0.122 0.000 1.079 124 K CA -1.479 54.889 56.287 0.135 0.000 0.908 124 K CB 1.555 34.170 32.500 0.191 0.000 1.142 124 K HN -0.125 nan 8.250 nan 0.000 0.613 125 P HA -0.231 nan 4.420 nan 0.000 0.218 125 P C 1.060 178.359 177.300 -0.002 0.000 1.148 125 P CA 1.328 64.448 63.100 0.032 0.000 0.822 125 P CB 0.331 32.043 31.700 0.019 0.000 0.784 126 E N -0.315 119.860 120.200 -0.043 0.000 2.409 126 E HA -0.193 4.158 4.350 0.002 0.000 0.198 126 E C 0.905 177.321 176.600 -0.306 0.000 1.024 126 E CA 1.098 57.394 56.400 -0.173 0.000 0.861 126 E CB -1.014 28.550 29.700 -0.226 0.000 0.788 126 E HN 0.454 nan 8.360 nan 0.000 0.521 127 H N -0.218 118.851 119.070 -0.002 0.000 2.505 127 H HA 0.420 4.979 4.556 0.004 0.000 0.286 127 H C 1.460 176.780 175.328 -0.013 0.000 1.072 127 H CA 0.420 56.463 56.048 -0.008 0.000 1.141 127 H CB 0.736 30.502 29.762 0.007 0.000 1.550 127 H HN 0.287 nan 8.280 nan 0.000 0.547 128 A N 0.648 123.500 122.820 0.054 0.000 2.024 128 A HA -0.154 4.167 4.320 0.002 0.000 0.220 128 A C 2.352 179.937 177.584 0.002 0.000 1.164 128 A CA 1.800 53.856 52.037 0.032 0.000 0.643 128 A CB -0.606 18.399 19.000 0.008 0.000 0.806 128 A HN 0.250 nan 8.150 nan 0.000 0.451 129 T N 0.073 114.614 114.554 -0.021 0.000 2.803 129 T HA -0.154 4.197 4.350 0.002 0.000 0.269 129 T C 1.824 176.468 174.700 -0.094 0.000 1.052 129 T CA 1.752 63.822 62.100 -0.050 0.000 1.136 129 T CB -0.202 68.634 68.868 -0.054 0.000 0.864 129 T HN 0.615 nan 8.240 nan 0.000 0.467 130 K N 0.583 120.923 120.400 -0.100 0.000 2.097 130 K HA -0.035 4.286 4.320 0.002 0.000 0.206 130 K C 2.649 179.051 176.600 -0.331 0.000 1.049 130 K CA 1.215 57.334 56.287 -0.279 0.000 0.933 130 K CB -0.446 31.943 32.500 -0.186 0.000 0.717 130 K HN 0.383 nan 8.250 nan 0.000 0.442 131 G N 1.427 110.207 108.800 -0.035 0.000 2.422 131 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 131 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 131 G C 1.506 176.443 174.900 0.060 0.000 1.146 131 G CA 0.607 45.777 45.100 0.116 0.000 0.769 131 G HN 0.131 nan 8.290 nan 0.000 0.547 132 I N 0.476 121.038 120.570 -0.012 0.000 2.179 132 I HA -0.152 4.019 4.170 0.002 0.000 0.242 132 I C 2.656 178.754 176.117 -0.030 0.000 1.088 132 I CA 0.856 62.145 61.300 -0.017 0.000 1.357 132 I CB -0.203 37.776 38.000 -0.036 0.000 1.051 132 I HN 0.148 nan 8.210 nan 0.000 0.409 133 I N 0.144 120.644 120.570 -0.116 0.000 2.179 133 I HA -0.315 3.856 4.170 0.002 0.000 0.242 133 I C 2.412 178.497 176.117 -0.053 0.000 1.088 133 I CA 1.762 62.978 61.300 -0.140 0.000 1.357 133 I CB -0.457 37.395 38.000 -0.247 0.000 1.051 133 I HN 0.075 nan 8.210 nan 0.000 0.409 134 F N 0.838 120.801 119.950 0.023 0.000 2.091 134 F HA -0.330 4.198 4.527 0.001 0.000 0.299 134 F C 2.664 178.485 175.800 0.035 0.000 1.103 134 F CA 1.087 59.105 58.000 0.029 0.000 1.228 134 F CB -0.509 38.506 39.000 0.026 0.000 0.984 134 F HN 0.067 nan 8.300 nan 0.000 0.477 135 A N -0.031 122.921 122.820 0.220 0.000 1.930 135 A HA -0.037 4.284 4.320 0.002 0.000 0.217 135 A C 2.279 179.925 177.584 0.104 0.000 1.175 135 A CA 1.389 53.510 52.037 0.140 0.000 0.627 135 A CB -1.137 17.923 19.000 0.100 0.000 0.815 135 A HN 0.321 nan 8.150 nan 0.000 0.443 136 A N -0.964 121.901 122.820 0.074 0.000 2.070 136 A HA -0.073 4.248 4.320 0.002 0.000 0.220 136 A C 2.015 179.632 177.584 0.056 0.000 1.159 136 A CA 1.691 53.757 52.037 0.048 0.000 0.656 136 A CB -0.458 18.551 19.000 0.015 0.000 0.800 136 A HN 0.419 nan 8.150 nan 0.000 0.453 137 M N -0.212 119.441 119.600 0.088 0.000 2.296 137 M HA 0.002 4.483 4.480 0.002 0.000 0.265 137 M C 1.032 177.403 176.300 0.119 0.000 1.064 137 M CA 0.600 55.956 55.300 0.093 0.000 1.109 137 M CB -1.322 31.363 32.600 0.142 0.000 1.396 137 M HN 0.157 nan 8.290 nan 0.000 0.430 141 Y N 2.039 122.370 120.300 0.052 0.000 2.395 141 Y HA 0.403 4.954 4.550 0.001 0.000 0.293 141 Y C 2.697 178.635 175.900 0.064 0.000 1.123 141 Y CA 0.764 58.898 58.100 0.057 0.000 1.227 141 Y CB -0.263 38.238 38.460 0.068 0.000 1.012 141 Y HN 0.393 nan 8.280 nan 0.000 0.552 142 A N 0.623 123.524 122.820 0.136 0.000 1.930 142 A HA -0.109 4.212 4.320 0.002 0.000 0.217 142 A C 2.123 179.657 177.584 -0.083 0.000 1.175 142 A CA 1.339 53.434 52.037 0.096 0.000 0.627 142 A CB -0.718 18.383 19.000 0.167 0.000 0.815 142 A HN 0.370 nan 8.150 nan 0.000 0.443 143 I N 0.047 120.510 120.570 -0.179 0.000 2.127 143 I HA -0.262 3.909 4.170 0.002 0.000 0.241 143 I C 2.479 178.548 176.117 -0.080 0.000 1.075 143 I CA 1.374 62.512 61.300 -0.270 0.000 1.334 143 I CB -1.315 36.572 38.000 -0.188 0.000 1.040 143 I HN 0.299 nan 8.210 nan 0.000 0.405 144 L N 0.756 121.952 121.223 -0.044 0.000 2.042 144 L HA -0.141 4.200 4.340 0.002 0.000 0.210 144 L C 2.792 179.696 176.870 0.056 0.000 1.076 144 L CA 1.615 56.463 54.840 0.013 0.000 0.749 144 L CB -1.266 40.817 42.059 0.039 0.000 0.893 144 L HN 0.306 nan 8.230 nan 0.000 0.432 145 G N -0.199 108.654 108.800 0.089 0.000 2.440 145 G HA2 -0.338 3.623 3.960 0.002 0.000 0.218 145 G HA3 -0.338 3.623 3.960 0.002 0.000 0.218 145 G C 1.487 176.463 174.900 0.125 0.000 1.154 145 G CA 0.709 45.882 45.100 0.121 0.000 0.767 145 G HN 0.303 nan 8.290 nan 0.000 0.552 146 F N 1.332 121.243 119.950 -0.065 0.000 2.095 146 F HA -0.105 4.424 4.527 0.003 0.000 0.298 146 F C 2.672 178.493 175.800 0.035 0.000 1.104 146 F CA 1.546 59.511 58.000 -0.058 0.000 1.232 146 F CB -0.372 38.419 39.000 -0.348 0.000 0.987 146 F HN 0.010 nan 8.300 nan 0.000 0.475 147 V N 0.683 120.563 119.914 -0.056 0.000 2.295 147 V HA -0.301 3.820 4.120 0.002 0.000 0.246 147 V C 2.499 178.566 176.094 -0.045 0.000 1.049 147 V CA 1.569 63.803 62.300 -0.111 0.000 1.024 147 V CB -0.653 31.151 31.823 -0.031 0.000 0.648 147 V HN 0.313 nan 8.190 nan 0.000 0.447 148 I N 0.051 120.618 120.570 -0.005 0.000 2.179 148 I HA -0.192 3.979 4.170 0.002 0.000 0.242 148 I C 2.628 178.751 176.117 0.010 0.000 1.088 148 I CA 1.626 62.935 61.300 0.015 0.000 1.357 148 I CB -1.429 36.591 38.000 0.034 0.000 1.051 148 I HN 0.277 nan 8.210 nan 0.000 0.409 149 S N 0.683 116.385 115.700 0.004 0.000 2.370 149 S HA -0.221 4.250 4.470 0.002 0.000 0.226 149 S C 1.969 176.543 174.600 -0.043 0.000 1.033 149 S CA 1.418 59.620 58.200 0.004 0.000 1.011 149 S CB -0.541 62.684 63.200 0.042 0.000 0.852 149 S HN 0.391 nan 8.310 nan 0.000 0.457 150 F N 1.991 121.757 119.950 -0.307 0.000 2.069 150 F HA -0.117 4.411 4.527 0.002 0.000 0.298 150 F C 1.902 177.614 175.800 -0.146 0.000 1.113 150 F CA 1.390 59.202 58.000 -0.313 0.000 1.214 150 F CB -0.297 38.385 39.000 -0.531 0.000 0.978 150 F HN 0.110 nan 8.300 nan 0.000 0.474 151 L N -0.342 120.949 121.223 0.113 0.000 2.046 151 L HA -0.258 4.083 4.340 0.002 0.000 0.208 151 L C 2.422 179.272 176.870 -0.035 0.000 1.077 151 L CA 1.205 56.079 54.840 0.057 0.000 0.747 151 L CB -0.749 41.343 42.059 0.055 0.000 0.896 151 L HN 0.235 nan 8.230 nan 0.000 0.432 152 L N -1.213 119.986 121.223 -0.040 0.000 2.156 152 L HA -0.151 4.190 4.340 0.002 0.000 0.208 152 L C 2.453 179.261 176.870 -0.102 0.000 1.095 152 L CA 0.534 55.336 54.840 -0.064 0.000 0.770 152 L CB -0.292 41.747 42.059 -0.033 0.000 0.914 152 L HN 0.053 nan 8.230 nan 0.000 0.439 153 V N 0.101 119.967 119.914 -0.081 0.000 2.358 153 V HA -0.259 3.862 4.120 0.002 0.000 0.246 153 V C 2.295 178.348 176.094 -0.068 0.000 1.047 153 V CA 1.453 63.747 62.300 -0.010 0.000 1.035 153 V CB -0.278 31.542 31.823 -0.004 0.000 0.658 153 V HN 0.359 nan 8.190 nan 0.000 0.452 154 L N 0.028 121.151 121.223 -0.166 0.000 2.275 154 L HA -0.086 4.255 4.340 0.002 0.000 0.215 154 L C 1.762 178.565 176.870 -0.111 0.000 1.119 154 L CA 1.280 56.035 54.840 -0.141 0.000 0.790 154 L CB -0.470 41.494 42.059 -0.158 0.000 0.919 154 L HN 0.443 nan 8.230 nan 0.000 0.443 155 N N -0.279 118.341 118.700 -0.133 0.000 2.203 155 N HA 0.180 4.921 4.740 0.002 0.000 0.207 155 N C 0.628 176.014 175.510 -0.207 0.000 1.130 155 N CA -0.060 52.911 53.050 -0.132 0.000 0.861 155 N CB 0.869 39.301 38.487 -0.092 0.000 1.005 155 N HN 0.154 nan 8.380 nan 0.000 0.507 156 A N 0.000 122.611 122.820 -0.348 0.000 2.254 156 A HA 0.000 4.321 4.320 0.002 0.000 0.244 156 A CA 0.000 51.685 52.037 -0.586 0.000 0.836 156 A CB 0.000 18.184 19.000 -1.360 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486