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 2iv1_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.428 125.002 120.570 0.007 0.000 2.752 2 I HA 0.196 4.369 4.170 0.004 0.000 0.287 2 I C -0.680 175.441 176.117 0.008 0.000 1.188 2 I CA 0.476 61.782 61.300 0.009 0.000 1.427 2 I CB 0.337 38.343 38.000 0.010 0.000 1.365 2 I HN 0.619 nan 8.210 nan 0.000 0.585 3 Q N 5.936 125.742 119.800 0.009 0.000 2.372 3 Q HA 0.473 4.816 4.340 0.004 0.000 0.273 3 Q C -1.178 174.826 176.000 0.006 0.000 1.078 3 Q CA -0.741 55.066 55.803 0.007 0.000 0.806 3 Q CB 2.199 30.941 28.738 0.006 0.000 1.332 3 Q HN 0.754 nan 8.270 nan 0.000 0.435 4 S N 0.833 116.535 115.700 0.004 0.000 2.595 4 S HA 0.654 5.127 4.470 0.004 0.000 0.281 4 S C -0.576 174.024 174.600 -0.000 0.000 1.117 4 S CA -0.878 57.324 58.200 0.002 0.000 0.873 4 S CB 2.465 65.666 63.200 0.002 0.000 1.108 4 S HN 0.371 nan 8.310 nan 0.000 0.477 5 Q N 0.721 120.519 119.800 -0.002 0.000 2.215 5 Q HA 0.536 4.879 4.340 0.004 0.000 0.256 5 Q C 0.501 176.498 176.000 -0.005 0.000 0.972 5 Q CA -0.567 55.233 55.803 -0.004 0.000 0.889 5 Q CB 1.806 30.540 28.738 -0.006 0.000 1.281 5 Q HN 0.933 nan 8.270 nan 0.000 0.456 6 I N -2.450 118.117 120.570 -0.005 0.000 4.439 6 I HA 0.362 4.535 4.170 0.004 0.000 0.331 6 I C 0.058 176.171 176.117 -0.006 0.000 1.345 6 I CA -0.261 61.035 61.300 -0.006 0.000 1.193 6 I CB 0.716 38.713 38.000 -0.005 0.000 1.221 6 I HN 0.233 nan 8.210 nan 0.000 0.429 7 N N 2.295 120.991 118.700 -0.007 0.000 2.491 7 N HA 0.276 5.018 4.740 0.004 0.000 0.274 7 N C 0.950 176.455 175.510 -0.008 0.000 1.023 7 N CA -0.799 52.247 53.050 -0.007 0.000 0.902 7 N CB 1.462 39.946 38.487 -0.005 0.000 1.267 7 N HN 0.296 nan 8.380 nan 0.000 0.503 8 R N 2.854 123.347 120.500 -0.010 0.000 2.159 8 R HA -0.079 4.264 4.340 0.004 0.000 0.237 8 R C 0.295 176.588 176.300 -0.011 0.000 1.131 8 R CA 1.051 57.143 56.100 -0.013 0.000 0.982 8 R CB -0.317 29.974 30.300 -0.015 0.000 0.868 8 R HN 0.370 nan 8.270 nan 0.000 0.453 9 N N 1.112 119.807 118.700 -0.008 0.000 2.289 9 N HA -0.090 4.653 4.740 0.004 0.000 0.184 9 N C 1.657 177.164 175.510 -0.005 0.000 1.016 9 N CA 1.023 54.069 53.050 -0.006 0.000 0.872 9 N CB -0.090 38.394 38.487 -0.005 0.000 0.973 9 N HN 0.243 nan 8.380 nan 0.000 0.433 10 I N 1.172 121.739 120.570 -0.005 0.000 2.142 10 I HA -0.181 3.992 4.170 0.004 0.000 0.240 10 I C 2.153 178.267 176.117 -0.004 0.000 1.078 10 I CA 1.144 62.441 61.300 -0.004 0.000 1.343 10 I CB -0.725 37.273 38.000 -0.004 0.000 1.046 10 I HN 0.099 nan 8.210 nan 0.000 0.405 11 R N 0.470 120.966 120.500 -0.008 0.000 2.115 11 R HA 0.016 4.358 4.340 0.004 0.000 0.226 11 R C 2.297 178.592 176.300 -0.009 0.000 1.100 11 R CA 0.684 56.778 56.100 -0.010 0.000 0.980 11 R CB -0.574 29.716 30.300 -0.016 0.000 0.875 11 R HN 0.397 nan 8.270 nan 0.000 0.445 12 L N 0.631 121.848 121.223 -0.009 0.000 2.056 12 L HA -0.182 4.161 4.340 0.004 0.000 0.207 12 L C 1.806 178.676 176.870 -0.000 0.000 1.078 12 L CA 1.217 56.053 54.840 -0.006 0.000 0.749 12 L CB -0.482 41.572 42.059 -0.008 0.000 0.901 12 L HN 0.042 nan 8.230 nan 0.000 0.433 13 D N 0.140 120.540 120.400 -0.000 0.000 2.123 13 D HA -0.189 4.453 4.640 0.004 0.000 0.196 13 D C 2.051 178.354 176.300 0.005 0.000 0.992 13 D CA 1.063 55.064 54.000 0.002 0.000 0.833 13 D CB -0.172 40.629 40.800 0.001 0.000 0.954 13 D HN 0.116 nan 8.370 nan 0.000 0.455 14 L N 1.049 122.274 121.223 0.004 0.000 2.012 14 L HA -0.114 4.229 4.340 0.004 0.000 0.210 14 L C 2.120 178.997 176.870 0.012 0.000 1.073 14 L CA 1.952 56.796 54.840 0.006 0.000 0.748 14 L CB -0.978 41.083 42.059 0.004 0.000 0.891 14 L HN -0.010 nan 8.230 nan 0.000 0.431 15 A N -0.633 122.194 122.820 0.012 0.000 1.917 15 A HA -0.272 4.051 4.320 0.004 0.000 0.219 15 A C 2.016 179.619 177.584 0.032 0.000 1.182 15 A CA 2.118 54.169 52.037 0.024 0.000 0.633 15 A CB -0.970 18.040 19.000 0.016 0.000 0.819 15 A HN 0.582 nan 8.150 nan 0.000 0.448 16 D N -0.091 120.322 120.400 0.022 0.000 2.117 16 D HA -0.051 4.592 4.640 0.004 0.000 0.197 16 D C 2.251 178.562 176.300 0.018 0.000 0.987 16 D CA 1.538 55.550 54.000 0.022 0.000 0.829 16 D CB -0.498 40.311 40.800 0.014 0.000 0.961 16 D HN 0.447 nan 8.370 nan 0.000 0.460 17 A N 0.798 123.626 122.820 0.014 0.000 1.902 17 A HA -0.131 4.191 4.320 0.004 0.000 0.217 17 A C 2.394 179.984 177.584 0.010 0.000 1.181 17 A CA 0.826 52.869 52.037 0.009 0.000 0.623 17 A CB -0.714 18.290 19.000 0.007 0.000 0.818 17 A HN 0.180 nan 8.150 nan 0.000 0.443 18 I N -0.281 120.299 120.570 0.017 0.000 2.163 18 I HA -0.283 3.890 4.170 0.004 0.000 0.243 18 I C 2.363 178.489 176.117 0.014 0.000 1.085 18 I CA 1.273 62.585 61.300 0.020 0.000 1.347 18 I CB -0.302 37.723 38.000 0.041 0.000 1.044 18 I HN 0.309 nan 8.210 nan 0.000 0.408 19 L N -0.372 120.869 121.223 0.029 0.000 2.093 19 L HA -0.211 4.131 4.340 0.004 0.000 0.208 19 L C 2.537 179.403 176.870 -0.006 0.000 1.085 19 L CA 0.738 55.590 54.840 0.021 0.000 0.755 19 L CB -0.510 41.583 42.059 0.058 0.000 0.904 19 L HN 0.281 nan 8.230 nan 0.000 0.435 20 L N -0.432 120.791 121.223 -0.000 0.000 1.994 20 L HA -0.227 4.115 4.340 0.004 0.000 0.208 20 L C 2.798 179.658 176.870 -0.018 0.000 1.071 20 L CA 2.085 56.921 54.840 -0.007 0.000 0.745 20 L CB -0.706 41.351 42.059 -0.002 0.000 0.892 20 L HN 0.189 nan 8.230 nan 0.000 0.431 21 S N -0.749 114.941 115.700 -0.017 0.000 2.359 21 S HA -0.321 4.151 4.470 0.004 0.000 0.224 21 S C 2.244 176.819 174.600 -0.041 0.000 1.035 21 S CA 1.951 60.138 58.200 -0.023 0.000 1.018 21 S CB -0.441 62.750 63.200 -0.016 0.000 0.876 21 S HN 0.531 nan 8.310 nan 0.000 0.448 22 K N 0.431 120.796 120.400 -0.060 0.000 2.044 22 K HA -0.112 4.211 4.320 0.004 0.000 0.210 22 K C 2.151 178.690 176.600 -0.102 0.000 1.049 22 K CA 1.442 57.664 56.287 -0.108 0.000 0.927 22 K CB -0.555 31.837 32.500 -0.179 0.000 0.713 22 K HN 0.434 nan 8.250 nan 0.000 0.443 23 A N 1.009 123.784 122.820 -0.075 0.000 1.929 23 A HA -0.114 4.209 4.320 0.004 0.000 0.216 23 A C 1.881 179.439 177.584 -0.043 0.000 1.176 23 A CA 1.424 53.425 52.037 -0.059 0.000 0.628 23 A CB -0.269 18.708 19.000 -0.038 0.000 0.816 23 A HN 0.301 nan 8.150 nan 0.000 0.444 24 K N -0.045 120.334 120.400 -0.035 0.000 2.097 24 K HA -0.106 4.216 4.320 0.004 0.000 0.206 24 K C 1.503 178.085 176.600 -0.029 0.000 1.049 24 K CA 1.606 57.877 56.287 -0.026 0.000 0.933 24 K CB -0.100 32.388 32.500 -0.020 0.000 0.717 24 K HN 0.410 nan 8.250 nan 0.000 0.442 25 K N 0.452 120.829 120.400 -0.038 0.000 2.444 25 K HA -0.029 4.294 4.320 0.004 0.000 0.193 25 K C -0.235 176.338 176.600 -0.046 0.000 1.024 25 K CA 0.234 56.498 56.287 -0.038 0.000 1.077 25 K CB 0.303 32.780 32.500 -0.039 0.000 0.833 25 K HN 0.018 nan 8.250 nan 0.000 0.517 26 D N 0.985 121.353 120.400 -0.054 0.000 2.689 26 D HA -0.160 4.482 4.640 0.004 0.000 0.237 26 D C -1.194 175.063 176.300 -0.072 0.000 1.148 26 D CA 0.446 54.412 54.000 -0.057 0.000 0.656 26 D CB -0.727 40.050 40.800 -0.037 0.000 1.050 26 D HN -0.052 nan 8.370 nan 0.000 0.426 27 L N 0.309 121.470 121.223 -0.104 0.000 2.375 27 L HA 0.577 4.919 4.340 0.004 0.000 0.268 27 L C 1.041 177.796 176.870 -0.192 0.000 1.058 27 L CA -0.586 54.181 54.840 -0.123 0.000 0.803 27 L CB 1.503 43.487 42.059 -0.126 0.000 1.212 27 L HN 0.242 nan 8.230 nan 0.000 0.451 28 S N -0.053 115.550 115.700 -0.161 0.000 2.651 28 S HA 0.469 4.941 4.470 0.004 0.000 0.291 28 S C 1.000 175.478 174.600 -0.203 0.000 1.141 28 S CA -0.511 57.584 58.200 -0.175 0.000 1.027 28 S CB 0.541 63.713 63.200 -0.046 0.000 1.043 28 S HN 0.377 nan 8.310 nan 0.000 0.530 29 F N 0.917 120.871 119.950 0.006 0.000 2.171 29 F HA -0.005 4.525 4.527 0.005 0.000 0.300 29 F C 2.840 178.646 175.800 0.010 0.000 1.090 29 F CA 1.290 59.294 58.000 0.006 0.000 1.293 29 F CB -0.692 38.311 39.000 0.004 0.000 1.013 29 F HN 0.786 nan 8.300 nan 0.000 0.486 30 A N 0.253 123.175 122.820 0.171 0.000 1.883 30 A HA -0.243 4.080 4.320 0.004 0.000 0.217 30 A C 2.077 179.700 177.584 0.064 0.000 1.186 30 A CA 2.062 54.160 52.037 0.101 0.000 0.624 30 A CB -0.816 18.227 19.000 0.073 0.000 0.822 30 A HN 0.437 nan 8.150 nan 0.000 0.444 31 E N -0.504 119.717 120.200 0.036 0.000 2.072 31 E HA -0.137 4.216 4.350 0.004 0.000 0.191 31 E C 1.899 178.512 176.600 0.022 0.000 0.985 31 E CA 1.233 57.643 56.400 0.016 0.000 0.801 31 E CB -0.296 29.398 29.700 -0.010 0.000 0.750 31 E HN 0.700 nan 8.360 nan 0.000 0.452 32 I N 1.056 121.641 120.570 0.025 0.000 2.286 32 I HA -0.250 3.922 4.170 0.004 0.000 0.248 32 I C 2.376 178.533 176.117 0.067 0.000 1.115 32 I CA 1.021 62.344 61.300 0.040 0.000 1.392 32 I CB -0.163 37.865 38.000 0.047 0.000 1.065 32 I HN 0.076 nan 8.210 nan 0.000 0.418 33 A N -0.491 122.382 122.820 0.089 0.000 2.119 33 A HA -0.121 4.201 4.320 0.004 0.000 0.216 33 A C 0.915 178.535 177.584 0.060 0.000 1.152 33 A CA 0.265 52.353 52.037 0.086 0.000 0.708 33 A CB -0.599 18.461 19.000 0.100 0.000 0.805 33 A HN 0.398 nan 8.150 nan 0.000 0.460 34 D N -1.318 119.110 120.400 0.048 0.000 2.458 34 D HA 0.372 5.015 4.640 0.004 0.000 0.243 34 D C 1.279 177.596 176.300 0.028 0.000 1.146 34 D CA 1.605 55.625 54.000 0.033 0.000 0.877 34 D CB 0.204 41.020 40.800 0.026 0.000 1.176 34 D HN 0.455 nan 8.370 nan 0.000 0.461 35 G N 2.378 111.192 108.800 0.024 0.000 2.217 35 G HA2 -0.349 3.614 3.960 0.004 0.000 0.246 35 G HA3 -0.349 3.614 3.960 0.004 0.000 0.246 35 G C 1.183 176.096 174.900 0.022 0.000 0.990 35 G CA 0.776 45.888 45.100 0.019 0.000 0.627 35 G HN 0.753 nan 8.290 nan 0.000 0.522 36 T N -1.566 113.006 114.554 0.031 0.000 3.023 36 T HA 0.376 4.729 4.350 0.004 0.000 0.266 36 T C 2.632 177.346 174.700 0.023 0.000 1.093 36 T CA 1.822 63.943 62.100 0.035 0.000 1.129 36 T CB -0.091 68.812 68.868 0.059 0.000 0.899 36 T HN 2.257 nan 8.240 nan 0.000 0.491 37 G N 1.101 109.910 108.800 0.016 0.000 2.162 37 G HA2 -0.208 3.754 3.960 0.004 0.000 0.260 37 G HA3 -0.208 3.754 3.960 0.004 0.000 0.260 37 G C -0.100 174.795 174.900 -0.008 0.000 0.976 37 G CA 0.463 45.564 45.100 0.001 0.000 0.655 37 G HN 0.657 nan 8.290 nan 0.000 0.533 38 L N 0.019 121.250 121.223 0.013 0.000 2.333 38 L HA 0.808 5.150 4.340 0.004 0.000 0.269 38 L C 0.960 177.859 176.870 0.048 0.000 1.010 38 L CA -0.864 53.982 54.840 0.010 0.000 0.818 38 L CB 1.890 43.984 42.059 0.058 0.000 1.306 38 L HN 0.249 nan 8.230 nan 0.000 0.430 39 A N 0.961 123.806 122.820 0.041 0.000 2.540 39 A HA 0.071 4.393 4.320 0.004 0.000 0.239 39 A C 1.221 178.861 177.584 0.094 0.000 1.061 39 A CA 0.073 52.143 52.037 0.054 0.000 0.758 39 A CB 0.051 19.072 19.000 0.035 0.000 0.991 39 A HN 0.975 nan 8.150 nan 0.000 0.502 40 E N 2.672 122.910 120.200 0.063 0.000 2.160 40 E HA -0.180 4.172 4.350 0.004 0.000 0.195 40 E C 1.676 178.293 176.600 0.029 0.000 0.991 40 E CA 1.454 57.892 56.400 0.063 0.000 0.810 40 E CB -0.312 29.426 29.700 0.062 0.000 0.742 40 E HN 0.683 nan 8.360 nan 0.000 0.466 41 A N 0.858 123.691 122.820 0.022 0.000 1.930 41 A HA -0.092 4.231 4.320 0.004 0.000 0.217 41 A C 1.973 179.560 177.584 0.005 0.000 1.175 41 A CA 1.155 53.180 52.037 -0.019 0.000 0.627 41 A CB -0.762 18.228 19.000 -0.017 0.000 0.815 41 A HN 0.424 nan 8.150 nan 0.000 0.443 42 F N 0.485 120.407 119.950 -0.046 0.000 2.128 42 F HA -0.103 4.428 4.527 0.005 0.000 0.295 42 F C 2.246 178.032 175.800 -0.024 0.000 1.100 42 F CA 1.854 59.835 58.000 -0.030 0.000 1.260 42 F CB -0.170 38.818 39.000 -0.021 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 V N -0.064 119.924 119.914 0.124 0.000 2.343 43 V HA -0.319 3.803 4.120 0.004 0.000 0.247 43 V C 2.297 178.360 176.094 -0.052 0.000 1.051 43 V CA 2.392 64.724 62.300 0.053 0.000 1.036 43 V CB -1.242 30.656 31.823 0.125 0.000 0.654 43 V HN 0.426 nan 8.190 nan 0.000 0.451 44 T N 0.645 115.152 114.554 -0.079 0.000 2.652 44 T HA -0.214 4.138 4.350 0.004 0.000 0.267 44 T C 2.104 176.661 174.700 -0.238 0.000 1.039 44 T CA 1.776 63.749 62.100 -0.212 0.000 1.153 44 T CB -0.551 68.059 68.868 -0.430 0.000 0.863 44 T HN 0.580 nan 8.240 nan 0.000 0.428 45 A N 1.535 124.204 122.820 -0.252 0.000 1.948 45 A HA 0.039 4.362 4.320 0.004 0.000 0.220 45 A C 2.651 180.081 177.584 -0.257 0.000 1.177 45 A CA 2.066 53.950 52.037 -0.255 0.000 0.636 45 A CB -1.173 17.664 19.000 -0.271 0.000 0.815 45 A HN 0.537 nan 8.150 nan 0.000 0.449 46 A N -0.114 122.514 122.820 -0.319 0.000 1.877 46 A HA -0.066 4.257 4.320 0.004 0.000 0.216 46 A C 2.153 179.669 177.584 -0.113 0.000 1.186 46 A CA 1.529 53.422 52.037 -0.240 0.000 0.620 46 A CB -0.701 18.154 19.000 -0.240 0.000 0.822 46 A HN 0.495 nan 8.150 nan 0.000 0.443 47 L N -0.659 120.526 121.223 -0.064 0.000 2.079 47 L HA -0.164 4.179 4.340 0.004 0.000 0.210 47 L C 1.923 178.789 176.870 -0.008 0.000 1.081 47 L CA 0.956 55.799 54.840 0.005 0.000 0.752 47 L CB -0.557 41.562 42.059 0.100 0.000 0.896 47 L HN 0.349 nan 8.230 nan 0.000 0.433 48 L N -0.243 120.948 121.223 -0.054 0.000 2.612 48 L HA 0.166 4.508 4.340 0.004 0.000 0.230 48 L C 1.348 178.184 176.870 -0.057 0.000 1.140 48 L CA 0.463 55.272 54.840 -0.051 0.000 0.896 48 L CB -0.452 41.552 42.059 -0.091 0.000 1.065 48 L HN 0.502 nan 8.230 nan 0.000 0.447 49 G N -0.169 108.592 108.800 -0.065 0.000 2.141 49 G HA2 -0.233 3.730 3.960 0.004 0.000 0.242 49 G HA3 -0.233 3.730 3.960 0.004 0.000 0.242 49 G C 0.703 175.558 174.900 -0.075 0.000 0.982 49 G CA -0.008 45.056 45.100 -0.059 0.000 0.662 49 G HN 0.366 nan 8.290 nan 0.000 0.527 50 Q N -0.803 118.931 119.800 -0.110 0.000 2.217 50 Q HA 0.267 4.610 4.340 0.004 0.000 0.217 50 Q C 0.718 176.627 176.000 -0.153 0.000 0.844 50 Q CA 0.627 56.362 55.803 -0.114 0.000 0.957 50 Q CB 0.898 29.568 28.738 -0.112 0.000 1.127 50 Q HN 0.650 nan 8.270 nan 0.000 0.503 51 Q N -0.504 119.168 119.800 -0.213 0.000 2.511 51 Q HA 0.703 5.046 4.340 0.004 0.000 0.289 51 Q C -1.322 174.575 176.000 -0.172 0.000 1.021 51 Q CA -0.627 55.007 55.803 -0.282 0.000 0.785 51 Q CB 2.092 30.343 28.738 -0.812 0.000 1.472 51 Q HN 0.064 nan 8.270 nan 0.000 0.411 52 A N 1.461 124.249 122.820 -0.054 0.000 2.305 52 A HA 0.710 5.033 4.320 0.004 0.000 0.322 52 A C -0.551 177.099 177.584 0.111 0.000 1.187 52 A CA -0.480 51.572 52.037 0.025 0.000 0.825 52 A CB 0.400 19.437 19.000 0.062 0.000 1.164 52 A HN 0.560 nan 8.150 nan 0.000 0.498 53 L N 3.276 124.550 121.223 0.085 0.000 2.312 53 L HA 0.355 4.697 4.340 0.004 0.000 0.281 53 L C -2.060 174.877 176.870 0.112 0.000 1.070 53 L CA -1.939 52.987 54.840 0.145 0.000 0.805 53 L CB 1.387 43.502 42.059 0.094 0.000 1.174 53 L HN 0.468 nan 8.230 nan 0.000 0.434 54 P HA 0.005 nan 4.420 nan 0.000 0.268 54 P C 0.183 177.513 177.300 0.050 0.000 1.208 54 P CA -0.078 63.061 63.100 0.065 0.000 0.777 54 P CB 0.779 32.507 31.700 0.047 0.000 0.875 55 A N 2.346 125.187 122.820 0.034 0.000 1.917 55 A HA -0.250 4.072 4.320 0.004 0.000 0.219 55 A C 1.749 179.349 177.584 0.026 0.000 1.182 55 A CA 2.113 54.166 52.037 0.027 0.000 0.633 55 A CB -1.292 17.719 19.000 0.019 0.000 0.819 55 A HN 0.506 nan 8.150 nan 0.000 0.448 56 D N -0.234 120.181 120.400 0.024 0.000 2.144 56 D HA -0.009 4.634 4.640 0.004 0.000 0.200 56 D C 2.233 178.550 176.300 0.029 0.000 0.978 56 D CA 1.438 55.451 54.000 0.022 0.000 0.833 56 D CB -0.424 40.386 40.800 0.017 0.000 0.961 56 D HN 0.443 nan 8.370 nan 0.000 0.470 57 A N 1.067 123.910 122.820 0.039 0.000 1.898 57 A HA -0.012 4.310 4.320 0.004 0.000 0.216 57 A C 2.322 179.935 177.584 0.049 0.000 1.181 57 A CA 2.029 54.097 52.037 0.052 0.000 0.620 57 A CB -0.683 18.364 19.000 0.078 0.000 0.819 57 A HN 0.221 nan 8.150 nan 0.000 0.442 58 A N -0.206 122.641 122.820 0.046 0.000 1.908 58 A HA -0.194 4.129 4.320 0.004 0.000 0.218 58 A C 2.265 179.866 177.584 0.028 0.000 1.181 58 A CA 1.662 53.721 52.037 0.037 0.000 0.627 58 A CB -0.468 18.552 19.000 0.032 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.445 59 R N -1.425 119.089 120.500 0.025 0.000 2.092 59 R HA -0.045 4.298 4.340 0.004 0.000 0.231 59 R C 2.133 178.444 176.300 0.018 0.000 1.119 59 R CA 1.292 57.404 56.100 0.019 0.000 0.970 59 R CB -0.446 29.863 30.300 0.016 0.000 0.864 59 R HN 0.499 nan 8.270 nan 0.000 0.440 60 L N 0.803 122.040 121.223 0.022 0.000 2.027 60 L HA -0.154 4.188 4.340 0.004 0.000 0.206 60 L C 2.329 179.212 176.870 0.022 0.000 1.074 60 L CA 1.510 56.363 54.840 0.021 0.000 0.745 60 L CB -0.358 41.716 42.059 0.025 0.000 0.898 60 L HN 0.069 nan 8.230 nan 0.000 0.433 61 V N -2.513 117.419 119.914 0.029 0.000 2.427 61 V HA -0.036 4.086 4.120 0.004 0.000 0.248 61 V C 2.307 178.414 176.094 0.021 0.000 1.051 61 V CA 1.668 63.986 62.300 0.030 0.000 1.048 61 V CB -1.929 29.921 31.823 0.044 0.000 0.666 61 V HN 0.423 nan 8.190 nan 0.000 0.456 62 G N -0.124 108.687 108.800 0.019 0.000 2.422 62 G HA2 -0.100 3.863 3.960 0.004 0.000 0.218 62 G HA3 -0.100 3.863 3.960 0.004 0.000 0.218 62 G C 1.707 176.612 174.900 0.009 0.000 1.146 62 G CA 1.179 46.287 45.100 0.014 0.000 0.769 62 G HN 0.901 nan 8.290 nan 0.000 0.547 63 A N 0.906 123.731 122.820 0.009 0.000 1.872 63 A HA 0.067 4.390 4.320 0.004 0.000 0.214 63 A C 2.286 179.872 177.584 0.002 0.000 1.187 63 A CA 1.812 53.852 52.037 0.005 0.000 0.614 63 A CB -0.331 18.673 19.000 0.006 0.000 0.826 63 A HN 0.347 nan 8.150 nan 0.000 0.442 64 K N -0.520 119.882 120.400 0.003 0.000 2.063 64 K HA -0.073 4.249 4.320 0.004 0.000 0.208 64 K C 1.307 177.902 176.600 -0.008 0.000 1.048 64 K CA 1.474 57.760 56.287 -0.003 0.000 0.928 64 K CB -0.317 32.182 32.500 -0.001 0.000 0.713 64 K HN 0.443 nan 8.250 nan 0.000 0.442 65 L N 0.653 121.873 121.223 -0.005 0.000 2.607 65 L HA 0.042 4.385 4.340 0.004 0.000 0.228 65 L C -0.579 176.287 176.870 -0.006 0.000 1.123 65 L CA -0.140 54.694 54.840 -0.009 0.000 0.890 65 L CB 0.027 42.083 42.059 -0.005 0.000 1.103 65 L HN 0.151 nan 8.230 nan 0.000 0.468 66 D N 1.080 121.478 120.400 -0.003 0.000 2.689 66 D HA -0.175 4.468 4.640 0.004 0.000 0.237 66 D C -0.167 176.133 176.300 -0.000 0.000 1.148 66 D CA 0.877 54.876 54.000 -0.002 0.000 0.656 66 D CB -1.130 39.667 40.800 -0.005 0.000 1.050 66 D HN 0.209 nan 8.370 nan 0.000 0.426 67 L N 0.579 121.803 121.223 0.002 0.000 2.395 67 L HA 0.251 4.594 4.340 0.004 0.000 0.269 67 L C 1.352 178.224 176.870 0.004 0.000 1.133 67 L CA -0.818 54.024 54.840 0.004 0.000 0.812 67 L CB 0.643 42.706 42.059 0.007 0.000 1.125 67 L HN 0.040 nan 8.230 nan 0.000 0.452 68 D N 0.693 121.095 120.400 0.004 0.000 2.398 68 D HA -0.004 4.639 4.640 0.004 0.000 0.247 68 D C 0.639 176.942 176.300 0.005 0.000 1.227 68 D CA -0.376 53.626 54.000 0.003 0.000 0.980 68 D CB 0.714 41.515 40.800 0.003 0.000 1.106 68 D HN 0.338 nan 8.370 nan 0.000 0.493 69 E N -0.299 119.903 120.200 0.004 0.000 2.106 69 E HA -0.128 4.225 4.350 0.004 0.000 0.192 69 E C 1.384 177.987 176.600 0.005 0.000 0.984 69 E CA 0.949 57.352 56.400 0.005 0.000 0.806 69 E CB -0.258 29.445 29.700 0.004 0.000 0.750 69 E HN 0.495 nan 8.360 nan 0.000 0.458 70 D N 0.298 120.701 120.400 0.004 0.000 2.123 70 D HA -0.093 4.550 4.640 0.004 0.000 0.196 70 D C 2.039 178.342 176.300 0.005 0.000 0.992 70 D CA 1.158 55.160 54.000 0.004 0.000 0.833 70 D CB -0.243 40.559 40.800 0.003 0.000 0.954 70 D HN -0.004 nan 8.370 nan 0.000 0.455 71 S N 0.126 115.829 115.700 0.005 0.000 2.356 71 S HA -0.102 4.370 4.470 0.004 0.000 0.223 71 S C 2.202 176.807 174.600 0.008 0.000 1.032 71 S CA 0.568 58.772 58.200 0.006 0.000 1.005 71 S CB -0.225 62.979 63.200 0.006 0.000 0.867 71 S HN 0.269 nan 8.310 nan 0.000 0.449 72 I N 1.022 121.597 120.570 0.009 0.000 2.286 72 I HA -0.181 3.992 4.170 0.004 0.000 0.248 72 I C 2.294 178.418 176.117 0.012 0.000 1.115 72 I CA 0.788 62.095 61.300 0.012 0.000 1.392 72 I CB -0.283 37.724 38.000 0.012 0.000 1.065 72 I HN 0.217 nan 8.210 nan 0.000 0.418 73 L N 0.551 121.780 121.223 0.009 0.000 2.056 73 L HA -0.154 4.189 4.340 0.004 0.000 0.207 73 L C 2.288 179.163 176.870 0.008 0.000 1.078 73 L CA 1.745 56.591 54.840 0.009 0.000 0.749 73 L CB -0.402 41.661 42.059 0.007 0.000 0.901 73 L HN 0.118 nan 8.230 nan 0.000 0.433 74 L N -1.086 120.141 121.223 0.006 0.000 2.079 74 L HA -0.254 4.089 4.340 0.004 0.000 0.210 74 L C 2.445 179.317 176.870 0.003 0.000 1.081 74 L CA 1.230 56.072 54.840 0.004 0.000 0.752 74 L CB -0.536 41.524 42.059 0.002 0.000 0.896 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 L N -0.828 120.398 121.223 0.006 0.000 2.265 75 L HA -0.209 4.133 4.340 0.004 0.000 0.215 75 L C 2.275 179.152 176.870 0.011 0.000 1.117 75 L CA 0.988 55.831 54.840 0.005 0.000 0.782 75 L CB -0.299 41.767 42.059 0.011 0.000 0.914 75 L HN 0.380 nan 8.230 nan 0.000 0.441 76 Q N -0.988 118.822 119.800 0.017 0.000 2.424 76 Q HA 0.119 4.462 4.340 0.004 0.000 0.204 76 Q C 0.466 176.479 176.000 0.021 0.000 0.933 76 Q CA 0.023 55.841 55.803 0.025 0.000 0.929 76 Q CB 0.253 29.006 28.738 0.024 0.000 1.037 76 Q HN 0.456 nan 8.270 nan 0.000 0.511 77 M N 1.302 120.909 119.600 0.012 0.000 2.245 77 M HA 0.082 4.565 4.480 0.004 0.000 0.344 77 M C -0.066 176.239 176.300 0.007 0.000 1.170 77 M CA -0.141 55.164 55.300 0.009 0.000 1.135 77 M CB 0.594 33.196 32.600 0.003 0.000 1.574 77 M HN -0.001 nan 8.290 nan 0.000 0.452 78 I N 5.346 125.922 120.570 0.010 0.000 2.587 78 I HA 0.129 4.301 4.170 0.004 0.000 0.284 78 I C -1.775 174.341 176.117 -0.002 0.000 1.134 78 I CA -2.240 59.066 61.300 0.009 0.000 1.410 78 I CB -0.557 37.451 38.000 0.013 0.000 1.392 78 I HN 0.344 nan 8.210 nan 0.000 0.545 79 P HA 0.116 nan 4.420 nan 0.000 0.278 79 P C -0.502 176.789 177.300 -0.016 0.000 1.258 79 P CA -0.745 62.344 63.100 -0.018 0.000 0.811 79 P CB 1.502 33.182 31.700 -0.034 0.000 1.063 80 L N 3.184 124.397 121.223 -0.016 0.000 2.334 80 L HA 0.223 4.565 4.340 0.004 0.000 0.286 80 L C 0.509 177.366 176.870 -0.022 0.000 1.108 80 L CA -0.166 54.665 54.840 -0.016 0.000 0.875 80 L CB -0.991 41.060 42.059 -0.013 0.000 1.246 80 L HN 0.398 nan 8.230 nan 0.000 0.439 81 R N 3.169 123.654 120.500 -0.025 0.000 2.615 81 R HA 0.600 4.943 4.340 0.004 0.000 0.270 81 R C 0.130 176.412 176.300 -0.030 0.000 1.081 81 R CA 0.101 56.182 56.100 -0.032 0.000 1.154 81 R CB 0.767 31.046 30.300 -0.035 0.000 1.063 81 R HN 0.844 nan 8.270 nan 0.000 0.519 82 G N 0.290 109.069 108.800 -0.034 0.000 2.372 82 G HA2 -0.101 3.862 3.960 0.004 0.000 0.207 82 G HA3 -0.101 3.862 3.960 0.004 0.000 0.207 82 G C 0.160 175.042 174.900 -0.030 0.000 1.473 82 G CA -0.439 44.642 45.100 -0.031 0.000 1.183 82 G HN 0.841 nan 8.290 nan 0.000 0.607 83 C N 1.134 120.414 119.300 -0.035 0.000 2.594 83 C HA 0.556 5.018 4.460 0.004 0.000 0.265 83 C C 1.287 176.263 174.990 -0.024 0.000 1.351 83 C CA -0.427 58.571 59.018 -0.033 0.000 1.744 83 C CB -1.217 26.497 27.740 -0.044 0.000 1.890 83 C HN 0.572 nan 8.230 nan 0.000 0.551 84 I N 2.727 123.283 120.570 -0.023 0.000 2.371 84 I HA 0.172 4.344 4.170 0.004 0.000 0.290 84 I C 1.327 177.432 176.117 -0.020 0.000 1.028 84 I CA 0.247 61.534 61.300 -0.021 0.000 1.345 84 I CB 0.849 38.833 38.000 -0.028 0.000 1.407 84 I HN 0.174 nan 8.210 nan 0.000 0.501 85 D N 3.931 124.322 120.400 -0.016 0.000 2.104 85 D HA -0.231 4.412 4.640 0.004 0.000 0.194 85 D C 0.638 176.927 176.300 -0.018 0.000 0.994 85 D CA 1.666 55.657 54.000 -0.015 0.000 0.830 85 D CB 0.257 41.051 40.800 -0.010 0.000 0.959 85 D HN 0.581 nan 8.370 nan 0.000 0.452 86 D N -1.675 118.710 120.400 -0.025 0.000 2.968 86 D HA 0.260 4.902 4.640 0.004 0.000 0.301 86 D C 0.076 176.351 176.300 -0.043 0.000 1.226 86 D CA -0.297 53.686 54.000 -0.027 0.000 0.746 86 D CB -0.178 40.608 40.800 -0.022 0.000 1.278 86 D HN 0.188 nan 8.370 nan 0.000 0.544 87 R N -0.322 120.150 120.500 -0.047 0.000 1.680 87 R HA -0.190 4.153 4.340 0.004 0.000 0.092 87 R C 0.044 176.261 176.300 -0.138 0.000 0.930 87 R CA 1.534 57.597 56.100 -0.062 0.000 1.943 87 R CB -1.210 29.065 30.300 -0.041 0.000 0.490 87 R HN 0.294 nan 8.270 nan 0.000 0.707 88 I N 2.693 123.156 120.570 -0.178 0.000 2.339 88 I HA 0.326 4.498 4.170 0.004 0.000 0.290 88 I C -2.125 173.897 176.117 -0.159 0.000 0.994 88 I CA -2.783 58.314 61.300 -0.339 0.000 1.191 88 I CB 0.867 38.686 38.000 -0.301 0.000 1.343 88 I HN -0.057 nan 8.210 nan 0.000 0.458 89 P HA 0.131 nan 4.420 nan 0.000 0.269 89 P C 0.967 178.321 177.300 0.090 0.000 1.209 89 P CA 0.042 63.157 63.100 0.026 0.000 0.776 89 P CB 0.607 32.359 31.700 0.087 0.000 0.876 90 T N -2.303 112.280 114.554 0.049 0.000 3.040 90 T HA 0.029 4.381 4.350 0.004 0.000 0.252 90 T C 0.510 175.235 174.700 0.042 0.000 1.064 90 T CA 0.139 62.252 62.100 0.021 0.000 1.110 90 T CB -0.563 68.303 68.868 -0.003 0.000 0.921 90 T HN 0.306 nan 8.240 nan 0.000 0.480 91 D N 3.004 123.449 120.400 0.074 0.000 2.417 91 D HA 0.217 4.860 4.640 0.004 0.000 0.250 91 D C -1.568 174.809 176.300 0.127 0.000 1.166 91 D CA -1.979 52.070 54.000 0.081 0.000 0.881 91 D CB 1.411 42.260 40.800 0.081 0.000 1.164 91 D HN -0.019 nan 8.370 nan 0.000 0.467 92 P HA -0.155 nan 4.420 nan 0.000 0.216 92 P C 1.071 178.461 177.300 0.150 0.000 1.153 92 P CA 1.337 64.508 63.100 0.118 0.000 0.858 92 P CB 0.145 31.881 31.700 0.061 0.000 0.789 93 T N -1.099 113.535 114.554 0.133 0.000 2.708 93 T HA -0.123 4.230 4.350 0.004 0.000 0.266 93 T C 1.806 176.661 174.700 0.259 0.000 1.037 93 T CA 1.468 63.663 62.100 0.158 0.000 1.146 93 T CB -0.726 68.231 68.868 0.148 0.000 0.865 93 T HN 0.108 nan 8.240 nan 0.000 0.435 94 M N -0.413 119.333 119.600 0.244 0.000 2.156 94 M HA 0.022 4.504 4.480 0.004 0.000 0.264 94 M C 2.199 178.672 176.300 0.288 0.000 1.067 94 M CA 1.364 56.837 55.300 0.288 0.000 1.131 94 M CB -0.453 32.245 32.600 0.164 0.000 1.368 94 M HN 0.198 nan 8.290 nan 0.000 0.416 95 Y N 1.681 122.068 120.300 0.145 0.000 2.165 95 Y HA -0.308 4.241 4.550 -0.002 0.000 0.286 95 Y C 2.575 178.563 175.900 0.146 0.000 1.155 95 Y CA 1.745 59.930 58.100 0.142 0.000 1.164 95 Y CB -0.180 38.329 38.460 0.082 0.000 0.978 95 Y HN 0.208 nan 8.280 nan 0.000 0.513 96 Q N -0.459 119.391 119.800 0.082 0.000 2.152 96 Q HA -0.227 4.115 4.340 0.004 0.000 0.206 96 Q C 2.157 177.993 176.000 -0.272 0.000 0.985 96 Q CA 2.014 57.745 55.803 -0.121 0.000 0.863 96 Q CB -0.807 27.787 28.738 -0.240 0.000 0.904 96 Q HN 0.600 nan 8.270 nan 0.000 0.422 97 F N -1.074 118.866 119.950 -0.016 0.000 2.186 97 F HA -0.202 4.326 4.527 0.002 0.000 0.299 97 F C 2.289 178.050 175.800 -0.064 0.000 1.090 97 F CA 1.008 58.996 58.000 -0.021 0.000 1.307 97 F CB -0.601 38.404 39.000 0.007 0.000 1.019 97 F HN 0.107 nan 8.300 nan 0.000 0.489 98 Y N 1.122 121.355 120.300 -0.112 0.000 2.242 98 Y HA -0.226 4.329 4.550 0.007 0.000 0.291 98 Y C 2.427 178.140 175.900 -0.313 0.000 1.137 98 Y CA 1.874 59.825 58.100 -0.248 0.000 1.181 98 Y CB -0.514 37.715 38.460 -0.384 0.000 0.989 98 Y HN 0.170 nan 8.280 nan 0.000 0.527 99 E N -0.090 119.842 120.200 -0.446 0.000 2.110 99 E HA -0.246 4.106 4.350 0.004 0.000 0.193 99 E C 2.073 178.565 176.600 -0.181 0.000 0.988 99 E CA 1.629 57.849 56.400 -0.300 0.000 0.804 99 E CB -0.223 29.416 29.700 -0.102 0.000 0.745 99 E HN 0.577 nan 8.360 nan 0.000 0.458 100 M N 0.228 119.764 119.600 -0.108 0.000 2.202 100 M HA -0.185 4.298 4.480 0.004 0.000 0.262 100 M C 2.143 178.450 176.300 0.012 0.000 1.063 100 M CA 1.251 56.563 55.300 0.021 0.000 1.097 100 M CB -0.110 32.515 32.600 0.041 0.000 1.382 100 M HN 0.218 nan 8.290 nan 0.000 0.413 101 L N -0.895 120.255 121.223 -0.121 0.000 2.131 101 L HA -0.147 4.195 4.340 0.004 0.000 0.206 101 L C 2.658 179.390 176.870 -0.231 0.000 1.087 101 L CA 0.723 55.468 54.840 -0.157 0.000 0.767 101 L CB -0.786 41.149 42.059 -0.207 0.000 0.917 101 L HN 0.317 nan 8.230 nan 0.000 0.441 102 Q N -0.074 119.502 119.800 -0.373 0.000 2.124 102 Q HA -0.140 4.203 4.340 0.004 0.000 0.202 102 Q C 2.340 178.231 176.000 -0.181 0.000 0.977 102 Q CA 1.363 56.993 55.803 -0.289 0.000 0.850 102 Q CB -0.156 28.411 28.738 -0.286 0.000 0.901 102 Q HN 0.403 nan 8.270 nan 0.000 0.429 103 V N -1.199 118.608 119.914 -0.177 0.000 2.446 103 V HA -0.153 3.969 4.120 0.004 0.000 0.244 103 V C 1.231 177.100 176.094 -0.375 0.000 1.039 103 V CA 1.360 63.490 62.300 -0.282 0.000 1.045 103 V CB -0.345 31.283 31.823 -0.324 0.000 0.681 103 V HN 0.268 nan 8.190 nan 0.000 0.459 104 Y N 0.231 120.489 120.300 -0.070 0.000 2.481 104 Y HA 0.362 4.914 4.550 0.004 0.000 0.247 104 Y C 2.221 178.089 175.900 -0.053 0.000 1.151 104 Y CA 0.310 58.380 58.100 -0.050 0.000 1.238 104 Y CB 0.129 38.566 38.460 -0.039 0.000 1.179 104 Y HN 0.213 nan 8.280 nan 0.000 0.524 105 G N 0.492 109.313 108.800 0.035 0.000 2.476 105 G HA2 -0.353 3.609 3.960 0.004 0.000 0.218 105 G HA3 -0.353 3.609 3.960 0.004 0.000 0.218 105 G C 1.811 176.714 174.900 0.006 0.000 1.164 105 G CA 1.988 47.089 45.100 0.002 0.000 0.768 105 G HN 0.423 nan 8.290 nan 0.000 0.560 106 T N -1.735 112.818 114.554 -0.000 0.000 2.867 106 T HA -0.090 4.263 4.350 0.004 0.000 0.268 106 T C 2.303 177.019 174.700 0.026 0.000 1.057 106 T CA 2.027 64.132 62.100 0.008 0.000 1.136 106 T CB -0.688 68.180 68.868 -0.000 0.000 0.874 106 T HN 0.181 nan 8.240 nan 0.000 0.466 107 T N 2.297 116.884 114.554 0.054 0.000 2.777 107 T HA 0.152 4.505 4.350 0.004 0.000 0.266 107 T C 1.907 176.645 174.700 0.063 0.000 1.040 107 T CA 1.014 63.167 62.100 0.089 0.000 1.141 107 T CB -0.492 68.496 68.868 0.200 0.000 0.868 107 T HN 0.279 nan 8.240 nan 0.000 0.444 108 L N 0.848 122.105 121.223 0.057 0.000 2.012 108 L HA -0.141 4.202 4.340 0.004 0.000 0.210 108 L C 2.708 179.543 176.870 -0.059 0.000 1.073 108 L CA 1.491 56.335 54.840 0.006 0.000 0.748 108 L CB -0.492 41.569 42.059 0.004 0.000 0.891 108 L HN 0.229 nan 8.230 nan 0.000 0.431 109 K N 0.361 120.716 120.400 -0.075 0.000 2.009 109 K HA -0.244 4.078 4.320 0.004 0.000 0.210 109 K C 2.128 178.600 176.600 -0.214 0.000 1.049 109 K CA 1.687 57.863 56.287 -0.184 0.000 0.929 109 K CB -0.176 32.284 32.500 -0.066 0.000 0.714 109 K HN 0.270 nan 8.250 nan 0.000 0.440 110 A N 1.260 124.060 122.820 -0.032 0.000 1.902 110 A HA -0.118 4.204 4.320 0.004 0.000 0.217 110 A C 2.158 179.761 177.584 0.033 0.000 1.181 110 A CA 1.409 53.472 52.037 0.043 0.000 0.623 110 A CB -0.550 18.483 19.000 0.056 0.000 0.818 110 A HN 0.361 nan 8.150 nan 0.000 0.443 111 L N -0.781 120.450 121.223 0.013 0.000 2.179 111 L HA -0.083 4.260 4.340 0.004 0.000 0.208 111 L C 2.461 179.367 176.870 0.059 0.000 1.096 111 L CA 0.556 55.415 54.840 0.032 0.000 0.779 111 L CB -0.452 41.627 42.059 0.035 0.000 0.922 111 L HN 0.230 nan 8.230 nan 0.000 0.443 112 V N -0.503 119.418 119.914 0.011 0.000 2.343 112 V HA -0.291 3.831 4.120 0.004 0.000 0.247 112 V C 2.555 178.701 176.094 0.088 0.000 1.051 112 V CA 1.646 63.981 62.300 0.059 0.000 1.036 112 V CB -0.705 31.030 31.823 -0.147 0.000 0.654 112 V HN 0.449 nan 8.190 nan 0.000 0.451 113 H N -0.238 118.888 119.070 0.093 0.000 2.389 113 H HA -0.132 4.426 4.556 0.003 0.000 0.299 113 H C 2.312 177.662 175.328 0.037 0.000 1.081 113 H CA 1.827 57.918 56.048 0.071 0.000 1.345 113 H CB -0.129 29.671 29.762 0.063 0.000 1.393 113 H HN 0.574 nan 8.280 nan 0.000 0.520 114 E N 1.150 121.428 120.200 0.131 0.000 2.047 114 E HA -0.118 4.235 4.350 0.004 0.000 0.191 114 E C 1.818 178.397 176.600 -0.036 0.000 0.987 114 E CA 0.890 57.317 56.400 0.046 0.000 0.799 114 E CB 0.225 29.942 29.700 0.028 0.000 0.752 114 E HN 0.340 nan 8.360 nan 0.000 0.449 115 K N -1.094 119.259 120.400 -0.080 0.000 2.167 115 K HA -0.039 4.283 4.320 0.004 0.000 0.203 115 K C 1.416 177.674 176.600 -0.570 0.000 1.052 115 K CA 1.065 57.152 56.287 -0.333 0.000 0.956 115 K CB 0.150 32.388 32.500 -0.437 0.000 0.735 115 K HN 0.158 nan 8.250 nan 0.000 0.451 116 F N -0.970 118.806 119.950 -0.290 0.000 2.495 116 F HA 0.283 4.813 4.527 0.005 0.000 0.272 116 F C 1.123 176.626 175.800 -0.496 0.000 0.919 116 F CA 0.269 57.882 58.000 -0.645 0.000 1.178 116 F CB 0.879 39.119 39.000 -1.267 0.000 1.030 116 F HN 0.093 nan 8.300 nan 0.000 0.777 117 G N -0.123 108.671 108.800 -0.010 0.000 2.325 117 G HA2 0.017 3.980 3.960 0.004 0.000 0.285 117 G HA3 0.017 3.980 3.960 0.004 0.000 0.285 117 G C -1.916 173.216 174.900 0.388 0.000 1.303 117 G CA -0.927 44.293 45.100 0.199 0.000 0.970 117 G HN -0.017 nan 8.290 nan 0.000 0.490 118 D N 0.493 121.059 120.400 0.276 0.000 2.414 118 D HA 0.574 5.217 4.640 0.004 0.000 0.242 118 D C 0.968 177.490 176.300 0.371 0.000 1.129 118 D CA 2.357 56.477 54.000 0.200 0.000 0.885 118 D CB 0.856 41.670 40.800 0.024 0.000 1.198 118 D HN 1.867 nan 8.370 nan 0.000 0.437 119 G N 1.362 110.374 108.800 0.354 0.000 2.236 119 G HA2 0.112 4.074 3.960 0.004 0.000 0.231 119 G HA3 0.112 4.074 3.960 0.004 0.000 0.231 119 G C -0.887 174.174 174.900 0.267 0.000 1.334 119 G CA -0.207 45.038 45.100 0.241 0.000 1.137 119 G HN 0.901 nan 8.290 nan 0.000 0.482 120 I N -2.317 118.346 120.570 0.155 0.000 2.969 120 I HA 0.802 4.975 4.170 0.004 0.000 0.307 120 I C -0.686 175.467 176.117 0.059 0.000 1.149 120 I CA -1.600 59.746 61.300 0.077 0.000 1.008 120 I CB 2.137 40.143 38.000 0.010 0.000 1.232 120 I HN 0.451 nan 8.210 nan 0.000 0.435 121 I N 2.788 123.339 120.570 -0.032 0.000 2.325 121 I HA 0.233 4.406 4.170 0.004 0.000 0.291 121 I C 0.646 176.727 176.117 -0.060 0.000 1.019 121 I CA 0.068 61.323 61.300 -0.075 0.000 1.302 121 I CB 1.077 38.990 38.000 -0.144 0.000 1.401 121 I HN 0.716 nan 8.210 nan 0.000 0.485 122 S N 4.556 120.237 115.700 -0.033 0.000 2.531 122 S HA 0.361 4.834 4.470 0.004 0.000 0.279 122 S C 1.075 175.613 174.600 -0.104 0.000 1.305 122 S CA -0.228 57.945 58.200 -0.046 0.000 1.058 122 S CB 0.848 64.045 63.200 -0.004 0.000 0.899 122 S HN 0.730 nan 8.310 nan 0.000 0.493 123 A N 5.506 128.179 122.820 -0.245 0.000 2.251 123 A HA 0.218 4.541 4.320 0.004 0.000 0.209 123 A C 1.391 178.849 177.584 -0.210 0.000 1.187 123 A CA 0.150 51.877 52.037 -0.518 0.000 0.823 123 A CB -0.248 18.472 19.000 -0.467 0.000 0.846 123 A HN 0.791 nan 8.150 nan 0.000 0.486 124 I N -0.812 119.741 120.570 -0.030 0.000 2.900 124 I HA 0.044 4.216 4.170 0.004 0.000 0.251 124 I C 0.536 176.724 176.117 0.119 0.000 1.102 124 I CA 0.534 61.862 61.300 0.046 0.000 1.457 124 I CB -1.002 37.003 38.000 0.009 0.000 1.285 124 I HN 0.264 nan 8.210 nan 0.000 0.459 125 N N 2.054 120.814 118.700 0.099 0.000 2.605 125 N HA 0.073 4.815 4.740 0.004 0.000 0.258 125 N C -1.489 174.135 175.510 0.190 0.000 1.156 125 N CA 0.165 53.276 53.050 0.102 0.000 1.008 125 N CB -0.447 38.071 38.487 0.052 0.000 1.354 125 N HN 0.048 nan 8.380 nan 0.000 0.509 126 F N 2.264 122.211 119.950 -0.005 0.000 2.672 126 F HA 0.374 4.905 4.527 0.007 0.000 0.311 126 F C -1.636 174.168 175.800 0.006 0.000 1.113 126 F CA -0.859 57.139 58.000 -0.004 0.000 0.996 126 F CB 1.020 40.016 39.000 -0.006 0.000 1.286 126 F HN 0.290 nan 8.300 nan 0.000 0.441 127 K N 5.905 125.831 120.400 -0.790 0.000 2.512 127 K HA 0.839 5.162 4.320 0.004 0.000 0.263 127 K C -2.368 173.628 176.600 -1.006 0.000 0.966 127 K CA -1.057 54.812 56.287 -0.696 0.000 0.851 127 K CB 3.034 35.353 32.500 -0.301 0.000 1.395 127 K HN 0.860 nan 8.250 nan 0.000 0.440 128 L N 1.092 121.986 121.223 -0.549 0.000 2.388 128 L HA 0.627 4.970 4.340 0.004 0.000 0.264 128 L C -2.015 174.759 176.870 -0.160 0.000 0.998 128 L CA -0.277 54.360 54.840 -0.338 0.000 0.817 128 L CB 2.145 44.098 42.059 -0.177 0.000 1.338 128 L HN 1.047 nan 8.230 nan 0.000 0.414 129 D N 2.596 122.930 120.400 -0.109 0.000 2.655 129 D HA 0.406 5.049 4.640 0.004 0.000 0.229 129 D C -1.692 174.588 176.300 -0.034 0.000 1.229 129 D CA -0.432 53.531 54.000 -0.062 0.000 0.807 129 D CB 2.573 43.340 40.800 -0.055 0.000 1.514 129 D HN 0.384 nan 8.370 nan 0.000 0.444 130 V N 1.252 121.156 119.914 -0.018 0.000 2.409 130 V HA 0.412 4.535 4.120 0.004 0.000 0.291 130 V C -0.167 175.935 176.094 0.013 0.000 1.020 130 V CA -0.666 61.638 62.300 0.006 0.000 0.848 130 V CB 1.511 33.340 31.823 0.009 0.000 0.990 130 V HN 0.414 nan 8.190 nan 0.000 0.430 131 K N 3.441 123.852 120.400 0.019 0.000 2.316 131 K HA 0.519 4.841 4.320 0.004 0.000 0.251 131 K C -0.700 175.915 176.600 0.025 0.000 0.934 131 K CA -0.907 55.391 56.287 0.018 0.000 0.802 131 K CB 3.034 35.541 32.500 0.011 0.000 1.171 131 K HN 0.619 nan 8.250 nan 0.000 0.426 132 K N 1.691 122.106 120.400 0.025 0.000 2.211 132 K HA 0.350 4.672 4.320 0.004 0.000 0.275 132 K C -0.518 176.093 176.600 0.019 0.000 1.024 132 K CA -0.607 55.696 56.287 0.026 0.000 0.887 132 K CB 0.964 33.481 32.500 0.028 0.000 1.084 132 K HN 0.446 nan 8.250 nan 0.000 0.463 133 V N 0.970 120.895 119.914 0.018 0.000 2.789 133 V HA 0.772 4.895 4.120 0.004 0.000 0.311 133 V C -0.327 175.774 176.094 0.013 0.000 1.073 133 V CA -1.050 61.258 62.300 0.013 0.000 0.921 133 V CB 1.348 33.178 31.823 0.011 0.000 1.009 133 V HN 0.912 nan 8.190 nan 0.000 0.426 134 A N 2.640 125.466 122.820 0.011 0.000 2.511 134 A HA 0.374 4.697 4.320 0.004 0.000 0.242 134 A C 0.169 177.758 177.584 0.009 0.000 1.069 134 A CA 0.185 52.228 52.037 0.010 0.000 0.763 134 A CB 0.046 19.051 19.000 0.008 0.000 1.001 134 A HN 1.040 nan 8.150 nan 0.000 0.498 135 D N 2.633 123.038 120.400 0.009 0.000 2.277 135 D HA 0.312 4.955 4.640 0.004 0.000 0.249 135 D C -1.614 174.690 176.300 0.006 0.000 1.134 135 D CA -1.763 52.241 54.000 0.007 0.000 0.863 135 D CB 1.405 42.209 40.800 0.008 0.000 1.143 135 D HN 0.152 nan 8.370 nan 0.000 0.458 136 P HA -0.105 nan 4.420 nan 0.000 0.218 136 P C 0.498 177.800 177.300 0.005 0.000 1.148 136 P CA 1.046 64.148 63.100 0.005 0.000 0.822 136 P CB 0.293 31.995 31.700 0.004 0.000 0.784 137 E N -0.893 119.310 120.200 0.005 0.000 2.511 137 E HA 0.249 4.602 4.350 0.004 0.000 0.196 137 E C 0.664 177.267 176.600 0.006 0.000 1.066 137 E CA 0.207 56.610 56.400 0.005 0.000 0.871 137 E CB -0.247 29.456 29.700 0.005 0.000 0.863 137 E HN 0.185 nan 8.360 nan 0.000 0.520 138 G N -0.446 108.358 108.800 0.006 0.000 2.640 138 G HA2 0.265 4.227 3.960 0.004 0.000 0.686 138 G HA3 0.265 4.227 3.960 0.004 0.000 0.686 138 G C 0.137 175.042 174.900 0.008 0.000 1.229 138 G CA -0.678 44.426 45.100 0.007 0.000 0.796 138 G HN 0.561 nan 8.290 nan 0.000 0.654 139 G N 0.405 109.210 108.800 0.009 0.000 2.615 139 G HA2 0.304 4.266 3.960 0.004 0.000 0.218 139 G HA3 0.304 4.266 3.960 0.004 0.000 0.218 139 G C -0.318 174.589 174.900 0.012 0.000 1.339 139 G CA 0.562 45.668 45.100 0.010 0.000 0.884 139 G HN 1.529 nan 8.290 nan 0.000 0.559 140 E N -0.175 120.033 120.200 0.014 0.000 2.312 140 E HA 0.668 5.020 4.350 0.004 0.000 0.267 140 E C -0.029 176.581 176.600 0.017 0.000 0.894 140 E CA -0.883 55.527 56.400 0.016 0.000 0.773 140 E CB 1.915 31.627 29.700 0.020 0.000 1.241 140 E HN 0.592 nan 8.360 nan 0.000 0.432 141 R N 0.564 121.075 120.500 0.018 0.000 2.803 141 R HA 0.725 5.068 4.340 0.004 0.000 0.276 141 R C -1.056 175.260 176.300 0.027 0.000 0.978 141 R CA -1.068 55.043 56.100 0.019 0.000 0.939 141 R CB 1.901 32.209 30.300 0.013 0.000 1.179 141 R HN 0.477 nan 8.270 nan 0.000 0.472 142 A N 1.865 124.707 122.820 0.036 0.000 2.276 142 A HA 0.489 4.812 4.320 0.004 0.000 0.316 142 A C -0.430 177.183 177.584 0.049 0.000 1.229 142 A CA -0.611 51.458 52.037 0.053 0.000 0.851 142 A CB 1.021 20.073 19.000 0.087 0.000 1.165 142 A HN 0.399 nan 8.150 nan 0.000 0.513 143 V N 4.595 124.533 119.914 0.040 0.000 2.328 143 V HA 0.314 4.436 4.120 0.004 0.000 0.278 143 V C -0.422 175.696 176.094 0.039 0.000 1.021 143 V CA 0.010 62.329 62.300 0.033 0.000 0.838 143 V CB 0.638 32.471 31.823 0.016 0.000 0.999 143 V HN 0.716 nan 8.190 nan 0.000 0.447 144 I N 4.104 124.709 120.570 0.058 0.000 2.339 144 I HA 0.390 4.562 4.170 0.004 0.000 0.290 144 I C 0.320 176.457 176.117 0.033 0.000 0.994 144 I CA 0.094 61.428 61.300 0.057 0.000 1.191 144 I CB 1.862 39.934 38.000 0.121 0.000 1.343 144 I HN 0.465 nan 8.210 nan 0.000 0.458 145 T N 7.462 122.015 114.554 -0.003 0.000 2.756 145 T HA 0.534 4.887 4.350 0.004 0.000 0.290 145 T C -0.132 174.537 174.700 -0.052 0.000 0.985 145 T CA -0.465 61.622 62.100 -0.021 0.000 0.955 145 T CB 0.486 69.331 68.868 -0.038 0.000 0.930 145 T HN 0.261 nan 8.240 nan 0.000 0.451 146 L N 3.742 124.965 121.223 0.001 0.000 2.264 146 L HA 0.520 4.863 4.340 0.004 0.000 0.289 146 L C -0.013 176.858 176.870 0.003 0.000 1.044 146 L CA -0.740 54.131 54.840 0.052 0.000 0.807 146 L CB 0.809 43.018 42.059 0.250 0.000 1.192 146 L HN 0.529 nan 8.230 nan 0.000 0.425 147 D N 3.197 123.483 120.400 -0.190 0.000 2.420 147 D HA 0.504 5.147 4.640 0.004 0.000 0.255 147 D C -0.374 175.911 176.300 -0.024 0.000 1.185 147 D CA -0.168 53.768 54.000 -0.106 0.000 0.904 147 D CB 1.646 42.349 40.800 -0.160 0.000 1.102 147 D HN 0.587 nan 8.370 nan 0.000 0.534 148 G N 2.089 110.971 108.800 0.137 0.000 2.542 148 G HA2 0.436 4.399 3.960 0.004 0.000 0.311 148 G HA3 0.436 4.399 3.960 0.004 0.000 0.311 148 G C -0.621 174.326 174.900 0.078 0.000 1.298 148 G CA -0.904 44.325 45.100 0.215 0.000 0.973 148 G HN 0.326 nan 8.290 nan 0.000 0.487 149 K N 0.650 121.096 120.400 0.076 0.000 2.401 149 K HA 0.172 4.495 4.320 0.004 0.000 0.278 149 K C -0.513 176.106 176.600 0.031 0.000 1.018 149 K CA -0.437 55.881 56.287 0.052 0.000 0.981 149 K CB 0.223 32.746 32.500 0.038 0.000 0.933 149 K HN 0.450 nan 8.250 nan 0.000 0.477 150 Y N 5.676 125.910 120.300 -0.111 0.000 2.436 150 Y HA 0.269 4.821 4.550 0.003 0.000 0.336 150 Y C -1.104 174.775 175.900 -0.035 0.000 1.049 150 Y CA -0.396 57.613 58.100 -0.152 0.000 1.294 150 Y CB 0.249 38.626 38.460 -0.137 0.000 1.179 150 Y HN 0.433 nan 8.280 nan 0.000 0.520 151 L N 10.166 131.111 121.223 -0.464 0.000 2.316 151 L HA 0.451 4.794 4.340 0.004 0.000 0.280 151 L C -2.331 174.120 176.870 -0.698 0.000 1.006 151 L CA -2.180 52.362 54.840 -0.496 0.000 0.836 151 L CB 1.568 43.502 42.059 -0.208 0.000 1.221 151 L HN 0.537 nan 8.230 nan 0.000 0.418 152 P HA 0.111 nan 4.420 nan 0.000 0.275 152 P C -0.488 176.734 177.300 -0.130 0.000 1.228 152 P CA -0.248 62.580 63.100 -0.452 0.000 0.786 152 P CB 1.167 32.714 31.700 -0.255 0.000 0.927 153 T N 3.722 118.277 114.554 0.001 0.000 2.733 153 T HA 0.271 4.623 4.350 0.004 0.000 0.294 153 T C 0.109 174.847 174.700 0.064 0.000 0.956 153 T CA -0.262 61.863 62.100 0.041 0.000 0.987 153 T CB 0.137 69.044 68.868 0.065 0.000 0.920 153 T HN 0.269 nan 8.240 nan 0.000 0.470 154 K N 3.519 123.964 120.400 0.074 0.000 2.267 154 K HA 0.602 4.925 4.320 0.004 0.000 0.246 154 K C -2.331 174.354 176.600 0.141 0.000 0.954 154 K CA -1.940 54.401 56.287 0.090 0.000 0.824 154 K CB 0.904 33.449 32.500 0.076 0.000 1.167 154 K HN 0.319 nan 8.250 nan 0.000 0.431 155 P HA 0.167 nan 4.420 nan 0.000 0.272 155 P C -1.041 176.354 177.300 0.158 0.000 1.230 155 P CA -0.287 62.845 63.100 0.054 0.000 0.788 155 P CB 0.280 31.970 31.700 -0.017 0.000 0.949 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574