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 3lyc_1_L DATA FIRST_RESID 27 DATA SEQUENCE GDGNITTENI PVSEYDCLEL EGGGXVVNYT QSDAPEGLEI KTDRNIFEKY DATA SEQUENCE EFNVENHKLK IRPKKEFRKX XXXXPTEFXV TANSRNLKKL AAAGSTHVNI DATA SEQUENCE NSPLQAEEFE AGLAGSGIIQ FHDTASFTNL KIEIAGSGDF VGHKVYCEEL DATA SEQUENCE NGDXAGSNTI VLGGTVGIAE FSIAGSGTVR AFDCTXDELE CKIAGSGDIE DATA SEQUENCE AFVVNKIKAE IAGSGSVKYK GDPQDIQKKV XGSGKIEKVE 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 27 G C 0.000 174.902 174.900 0.004 0.000 0.946 27 G CA 0.000 45.101 45.100 0.002 0.000 0.502 28 D N -1.077 119.322 120.400 -0.002 0.000 2.454 28 D HA 0.321 4.962 4.640 0.001 0.000 0.214 28 D C 1.665 177.967 176.300 0.003 0.000 1.088 28 D CA 1.061 55.063 54.000 0.004 0.000 0.855 28 D CB 0.571 41.374 40.800 0.006 0.000 1.025 28 D HN 1.904 nan 8.370 nan 0.000 0.502 29 G N 0.786 109.586 108.800 -0.001 0.000 2.232 29 G HA2 -0.270 3.691 3.960 0.001 0.000 0.226 29 G HA3 -0.270 3.691 3.960 0.001 0.000 0.226 29 G C 0.063 174.964 174.900 0.002 0.000 0.996 29 G CA -0.200 44.901 45.100 0.001 0.000 0.626 29 G HN 0.255 nan 8.290 nan 0.000 0.509 30 N N 2.115 120.818 118.700 0.005 0.000 2.814 30 N HA 0.225 4.965 4.740 0.001 0.000 0.304 30 N C 0.472 175.994 175.510 0.019 0.000 1.211 30 N CA 0.215 53.271 53.050 0.011 0.000 1.158 30 N CB -0.067 38.429 38.487 0.015 0.000 1.458 30 N HN 0.347 nan 8.380 nan 0.000 0.519 31 I N 0.767 121.345 120.570 0.014 0.000 2.505 31 I HA 0.019 4.189 4.170 0.001 0.000 0.287 31 I C 1.093 177.230 176.117 0.034 0.000 1.104 31 I CA 0.482 61.794 61.300 0.020 0.000 1.387 31 I CB -0.433 37.573 38.000 0.010 0.000 1.404 31 I HN 0.134 nan 8.210 nan 0.000 0.528 32 T N 5.245 119.844 114.554 0.075 0.000 2.909 32 T HA 0.528 4.878 4.350 0.001 0.000 0.299 32 T C -0.164 174.607 174.700 0.117 0.000 1.073 32 T CA -0.259 61.879 62.100 0.064 0.000 0.999 32 T CB 1.377 70.259 68.868 0.023 0.000 1.098 32 T HN 0.587 nan 8.240 nan 0.000 0.477 33 T N 2.876 117.453 114.554 0.038 0.000 2.944 33 T HA 0.796 5.147 4.350 0.001 0.000 0.284 33 T C -0.438 174.236 174.700 -0.044 0.000 1.010 33 T CA -0.395 61.735 62.100 0.050 0.000 1.025 33 T CB 1.319 70.197 68.868 0.016 0.000 1.079 33 T HN 0.956 nan 8.240 nan 0.000 0.516 34 E N 1.366 121.555 120.200 -0.018 0.000 2.397 34 E HA 0.411 4.761 4.350 0.001 0.000 0.293 34 E C -1.301 175.258 176.600 -0.068 0.000 0.930 34 E CA -0.938 55.380 56.400 -0.135 0.000 0.793 34 E CB 0.899 30.356 29.700 -0.405 0.000 1.259 34 E HN 0.546 nan 8.360 nan 0.000 0.406 35 N N 2.516 121.173 118.700 -0.072 0.000 2.500 35 N HA 0.303 5.043 4.740 0.001 0.000 0.236 35 N C -0.635 174.845 175.510 -0.049 0.000 1.022 35 N CA -0.581 52.442 53.050 -0.044 0.000 0.935 35 N CB 0.075 38.545 38.487 -0.028 0.000 1.147 35 N HN 0.636 nan 8.380 nan 0.000 0.512 36 I N 4.239 124.776 120.570 -0.054 0.000 2.395 36 I HA 0.259 4.429 4.170 0.001 0.000 0.289 36 I C -1.847 174.276 176.117 0.010 0.000 1.023 36 I CA -1.912 59.365 61.300 -0.039 0.000 1.350 36 I CB 1.125 39.077 38.000 -0.080 0.000 1.409 36 I HN 0.265 nan 8.210 nan 0.000 0.507 37 P HA 0.171 nan 4.420 nan 0.000 0.271 37 P C -1.031 176.311 177.300 0.069 0.000 1.216 37 P CA -0.126 63.001 63.100 0.044 0.000 0.776 37 P CB 0.866 32.587 31.700 0.035 0.000 0.881 38 V N -0.348 119.624 119.914 0.096 0.000 2.932 38 V HA 0.753 4.874 4.120 0.001 0.000 0.307 38 V C -0.092 176.097 176.094 0.158 0.000 1.147 38 V CA -0.821 61.560 62.300 0.135 0.000 0.951 38 V CB 1.608 33.539 31.823 0.181 0.000 1.031 38 V HN 0.602 nan 8.190 nan 0.000 0.426 39 S N 1.770 117.564 115.700 0.156 0.000 2.690 39 S HA 0.796 5.267 4.470 0.001 0.000 0.285 39 S C 0.470 175.192 174.600 0.204 0.000 1.135 39 S CA 0.175 58.456 58.200 0.135 0.000 1.020 39 S CB 0.684 63.929 63.200 0.076 0.000 1.159 39 S HN 2.054 nan 8.310 nan 0.000 0.534 40 E N 0.031 120.320 120.200 0.148 0.000 2.558 40 E HA 0.357 4.708 4.350 0.001 0.000 0.255 40 E C -0.556 176.219 176.600 0.291 0.000 0.968 40 E CA -0.004 56.497 56.400 0.169 0.000 0.939 40 E CB -1.001 28.819 29.700 0.200 0.000 0.921 40 E HN 0.998 nan 8.360 nan 0.000 0.477 41 Y N -0.389 120.017 120.300 0.178 0.000 2.441 41 Y HA 0.571 5.121 4.550 0.001 0.000 0.334 41 Y C -0.110 175.885 175.900 0.159 0.000 1.061 41 Y CA -1.278 56.929 58.100 0.178 0.000 1.032 41 Y CB 2.078 40.617 38.460 0.133 0.000 1.266 41 Y HN 0.322 nan 8.280 nan 0.000 0.441 42 D N 0.663 121.206 120.400 0.237 0.000 2.441 42 D HA 0.189 4.829 4.640 0.001 0.000 0.210 42 D C -0.126 176.273 176.300 0.164 0.000 1.102 42 D CA 0.179 54.258 54.000 0.132 0.000 0.840 42 D CB -0.110 40.726 40.800 0.059 0.000 0.990 42 D HN 0.456 nan 8.370 nan 0.000 0.505 43 C N 0.271 119.704 119.300 0.222 0.000 2.505 43 C HA 0.796 5.257 4.460 0.001 0.000 0.358 43 C C -0.654 174.432 174.990 0.161 0.000 1.226 43 C CA -0.829 58.261 59.018 0.121 0.000 1.900 43 C CB 1.257 29.035 27.740 0.064 0.000 2.306 43 C HN 0.348 nan 8.230 nan 0.000 0.512 44 L N 1.941 123.197 121.223 0.054 0.000 2.611 44 L HA 0.421 4.762 4.340 0.001 0.000 0.263 44 L C -0.927 175.942 176.870 -0.002 0.000 0.969 44 L CA 0.229 55.086 54.840 0.029 0.000 0.894 44 L CB 0.970 43.053 42.059 0.040 0.000 1.229 44 L HN 0.750 nan 8.230 nan 0.000 0.416 45 E N 6.163 126.359 120.200 -0.008 0.000 2.129 45 E HA 0.556 4.907 4.350 0.001 0.000 0.268 45 E C -1.287 175.312 176.600 -0.003 0.000 0.900 45 E CA -0.548 55.846 56.400 -0.009 0.000 0.755 45 E CB 1.861 31.554 29.700 -0.012 0.000 1.117 45 E HN 0.485 nan 8.360 nan 0.000 0.410 46 L N 2.887 124.110 121.223 0.000 0.000 2.333 46 L HA 0.458 4.798 4.340 0.001 0.000 0.280 46 L C -0.257 176.617 176.870 0.006 0.000 1.004 46 L CA -0.520 54.321 54.840 0.001 0.000 0.820 46 L CB 1.429 43.480 42.059 -0.012 0.000 1.247 46 L HN 0.432 nan 8.230 nan 0.000 0.416 47 E N 2.735 122.954 120.200 0.032 0.000 2.316 47 E HA 0.679 5.029 4.350 0.001 0.000 0.254 47 E C -0.364 176.310 176.600 0.124 0.000 0.902 47 E CA -0.499 55.926 56.400 0.041 0.000 0.801 47 E CB 2.418 32.122 29.700 0.008 0.000 1.270 47 E HN 0.798 nan 8.360 nan 0.000 0.414 48 G N 1.176 110.038 108.800 0.104 0.000 2.428 48 G HA2 0.577 4.537 3.960 0.001 0.000 0.304 48 G HA3 0.577 4.537 3.960 0.001 0.000 0.304 48 G C -1.214 173.749 174.900 0.105 0.000 1.303 48 G CA -0.355 44.873 45.100 0.214 0.000 0.825 48 G HN 0.430 nan 8.290 nan 0.000 0.484 49 G N -1.188 107.705 108.800 0.155 0.000 2.530 49 G HA2 0.836 4.796 3.960 0.001 0.000 0.316 49 G HA3 0.836 4.796 3.960 0.001 0.000 0.316 49 G C 0.509 175.457 174.900 0.081 0.000 1.298 49 G CA 0.700 45.861 45.100 0.102 0.000 0.948 49 G HN 2.205 nan 8.290 nan 0.000 0.486 53 V N 4.303 124.248 119.914 0.053 0.000 2.495 53 V HA 0.601 4.721 4.120 0.001 0.000 0.298 53 V C -0.371 175.806 176.094 0.139 0.000 1.031 53 V CA -0.681 61.669 62.300 0.082 0.000 0.871 53 V CB 2.216 34.090 31.823 0.085 0.000 0.988 53 V HN 0.855 nan 8.190 nan 0.000 0.432 54 N N 3.709 122.486 118.700 0.128 0.000 2.564 54 N HA 0.318 5.059 4.740 0.001 0.000 0.248 54 N C -1.133 174.477 175.510 0.166 0.000 0.986 54 N CA -0.271 52.859 53.050 0.133 0.000 0.921 54 N CB 1.765 40.291 38.487 0.065 0.000 1.136 54 N HN 0.779 nan 8.380 nan 0.000 0.509 55 Y N 1.395 121.747 120.300 0.087 0.000 2.453 55 Y HA 0.541 5.091 4.550 0.001 0.000 0.326 55 Y C -0.404 175.532 175.900 0.059 0.000 1.186 55 Y CA -0.036 58.117 58.100 0.088 0.000 1.200 55 Y CB 1.422 39.947 38.460 0.109 0.000 1.247 55 Y HN 0.227 nan 8.280 nan 0.000 0.482 56 T N 5.100 119.078 114.554 -0.959 0.000 3.105 56 T HA 0.144 4.495 4.350 0.001 0.000 0.321 56 T C -1.536 172.649 174.700 -0.858 0.000 1.135 56 T CA -0.807 60.911 62.100 -0.637 0.000 1.053 56 T CB 1.384 70.081 68.868 -0.285 0.000 1.133 56 T HN 0.657 nan 8.240 nan 0.000 0.463 57 Q N 2.233 121.799 119.800 -0.391 0.000 2.377 57 Q HA 0.572 4.912 4.340 0.001 0.000 0.249 57 Q C -0.856 175.074 176.000 -0.117 0.000 1.005 57 Q CA -0.166 55.540 55.803 -0.161 0.000 0.912 57 Q CB 0.384 29.161 28.738 0.064 0.000 1.223 57 Q HN 0.649 nan 8.270 nan 0.000 0.459 58 S N 2.154 117.783 115.700 -0.119 0.000 2.600 58 S HA 0.340 4.810 4.470 0.001 0.000 0.300 58 S C 0.405 174.972 174.600 -0.054 0.000 1.087 58 S CA -0.083 58.069 58.200 -0.080 0.000 0.965 58 S CB 1.670 64.818 63.200 -0.087 0.000 1.089 58 S HN 0.751 nan 8.310 nan 0.000 0.496 59 D N 0.407 120.783 120.400 -0.040 0.000 2.317 59 D HA 0.433 5.073 4.640 0.001 0.000 0.211 59 D C 0.882 177.166 176.300 -0.027 0.000 0.966 59 D CA 0.916 54.899 54.000 -0.029 0.000 0.876 59 D CB -0.188 40.598 40.800 -0.023 0.000 0.927 59 D HN 0.808 nan 8.370 nan 0.000 0.519 60 A N 0.691 123.492 122.820 -0.032 0.000 2.325 60 A HA 0.525 4.845 4.320 0.001 0.000 0.260 60 A C -1.842 175.728 177.584 -0.023 0.000 1.133 60 A CA -0.535 51.487 52.037 -0.025 0.000 0.801 60 A CB -0.058 18.926 19.000 -0.027 0.000 1.092 60 A HN 0.307 nan 8.150 nan 0.000 0.504 61 P HA 0.206 nan 4.420 nan 0.000 0.272 61 P C -0.809 176.491 177.300 0.000 0.000 1.230 61 P CA -0.169 62.929 63.100 -0.003 0.000 0.788 61 P CB 0.310 32.016 31.700 0.009 0.000 0.949 62 E N -0.081 120.127 120.200 0.012 0.000 2.289 62 E HA 0.510 4.860 4.350 0.001 0.000 0.278 62 E C 0.342 177.011 176.600 0.114 0.000 1.032 62 E CA -0.289 56.136 56.400 0.043 0.000 0.854 62 E CB 0.675 30.380 29.700 0.009 0.000 1.046 62 E HN 0.551 nan 8.360 nan 0.000 0.409 63 G N 1.840 110.723 108.800 0.139 0.000 2.660 63 G HA2 0.562 4.523 3.960 0.001 0.000 0.294 63 G HA3 0.562 4.523 3.960 0.001 0.000 0.294 63 G C -1.886 173.099 174.900 0.142 0.000 1.369 63 G CA -0.563 44.609 45.100 0.120 0.000 0.912 63 G HN 0.304 nan 8.290 nan 0.000 0.479 64 L N -0.169 121.111 121.223 0.095 0.000 2.422 64 L HA 0.850 5.191 4.340 0.001 0.000 0.264 64 L C -0.826 176.058 176.870 0.023 0.000 0.984 64 L CA -0.751 54.131 54.840 0.071 0.000 0.819 64 L CB 2.312 44.404 42.059 0.056 0.000 1.330 64 L HN 0.660 nan 8.230 nan 0.000 0.410 65 E N 4.822 125.034 120.200 0.021 0.000 2.274 65 E HA 0.477 4.827 4.350 0.001 0.000 0.269 65 E C -1.694 174.915 176.600 0.016 0.000 0.891 65 E CA -0.643 55.762 56.400 0.008 0.000 0.784 65 E CB 1.419 31.129 29.700 0.017 0.000 1.225 65 E HN 0.541 nan 8.360 nan 0.000 0.412 66 I N 3.305 123.879 120.570 0.007 0.000 2.525 66 I HA 0.401 4.572 4.170 0.001 0.000 0.301 66 I C -0.189 175.983 176.117 0.092 0.000 0.992 66 I CA -0.688 60.625 61.300 0.022 0.000 1.162 66 I CB 1.559 39.474 38.000 -0.141 0.000 1.332 66 I HN 0.551 nan 8.210 nan 0.000 0.458 67 K N 3.310 123.736 120.400 0.043 0.000 2.723 67 K HA 0.486 4.806 4.320 0.001 0.000 0.229 67 K C -1.015 175.552 176.600 -0.056 0.000 1.022 67 K CA -0.060 56.254 56.287 0.045 0.000 1.045 67 K CB 1.289 33.817 32.500 0.046 0.000 1.227 67 K HN 0.859 nan 8.250 nan 0.000 0.516 68 T N 0.525 114.979 114.554 -0.167 0.000 2.645 68 T HA 0.250 4.600 4.350 0.001 0.000 0.300 68 T C -1.261 173.326 174.700 -0.188 0.000 1.210 68 T CA -0.604 61.297 62.100 -0.331 0.000 1.034 68 T CB 1.020 69.346 68.868 -0.904 0.000 1.537 68 T HN 0.432 nan 8.240 nan 0.000 0.492 69 D N 1.030 121.294 120.400 -0.227 0.000 2.378 69 D HA 0.278 4.918 4.640 0.001 0.000 0.238 69 D C 1.163 177.475 176.300 0.019 0.000 1.180 69 D CA 0.191 54.139 54.000 -0.087 0.000 0.895 69 D CB 0.641 41.383 40.800 -0.098 0.000 1.192 69 D HN 0.681 nan 8.370 nan 0.000 0.438 70 R N 1.457 122.007 120.500 0.082 0.000 2.343 70 R HA -0.083 4.258 4.340 0.001 0.000 0.202 70 R C 1.006 177.373 176.300 0.111 0.000 1.023 70 R CA 1.101 57.291 56.100 0.150 0.000 1.084 70 R CB -1.299 29.040 30.300 0.065 0.000 0.956 70 R HN 0.654 nan 8.270 nan 0.000 0.478 71 N N -1.946 116.777 118.700 0.037 0.000 2.503 71 N HA 0.092 4.833 4.740 0.001 0.000 0.210 71 N C 1.906 177.380 175.510 -0.060 0.000 1.077 71 N CA 1.143 54.180 53.050 -0.022 0.000 0.855 71 N CB -0.643 37.809 38.487 -0.058 0.000 1.323 71 N HN 0.247 nan 8.380 nan 0.000 0.452 72 I N 0.124 120.615 120.570 -0.133 0.000 2.248 72 I HA -0.068 4.103 4.170 0.001 0.000 0.248 72 I C 2.166 178.236 176.117 -0.079 0.000 1.107 72 I CA 1.617 62.802 61.300 -0.191 0.000 1.373 72 I CB -1.770 35.861 38.000 -0.615 0.000 1.055 72 I HN 0.116 nan 8.210 nan 0.000 0.418 73 F N 1.510 121.461 119.950 0.002 0.000 2.202 73 F HA 0.001 4.529 4.527 0.001 0.000 0.301 73 F C 2.863 178.723 175.800 0.100 0.000 1.082 73 F CA 2.058 60.137 58.000 0.131 0.000 1.313 73 F CB -1.031 37.992 39.000 0.038 0.000 1.024 73 F HN 0.467 nan 8.300 nan 0.000 0.495 74 E N 0.454 120.749 120.200 0.159 0.000 2.158 74 E HA -0.121 4.230 4.350 0.001 0.000 0.191 74 E C 1.985 178.526 176.600 -0.099 0.000 0.982 74 E CA 1.272 57.685 56.400 0.021 0.000 0.823 74 E CB -0.610 29.050 29.700 -0.066 0.000 0.766 74 E HN 0.451 nan 8.360 nan 0.000 0.468 75 K N -1.484 118.814 120.400 -0.170 0.000 2.099 75 K HA 0.136 4.457 4.320 0.001 0.000 0.203 75 K C 0.213 176.729 176.600 -0.140 0.000 1.047 75 K CA 0.150 56.285 56.287 -0.255 0.000 0.963 75 K CB 0.039 32.364 32.500 -0.293 0.000 0.759 75 K HN 0.371 nan 8.250 nan 0.000 0.451 76 Y N 2.125 122.329 120.300 -0.159 0.000 2.314 76 Y HA 0.005 4.555 4.550 0.001 0.000 0.334 76 Y C 0.448 176.113 175.900 -0.392 0.000 1.266 76 Y CA -0.331 57.597 58.100 -0.287 0.000 1.391 76 Y CB 0.691 38.929 38.460 -0.369 0.000 1.306 76 Y HN 0.100 nan 8.280 nan 0.000 0.558 77 E N 1.575 121.529 120.200 -0.409 0.000 2.238 77 E HA 0.589 4.939 4.350 0.001 0.000 0.267 77 E C -2.003 174.249 176.600 -0.580 0.000 0.887 77 E CA -0.793 55.412 56.400 -0.326 0.000 0.769 77 E CB 1.584 31.208 29.700 -0.127 0.000 1.187 77 E HN 0.374 nan 8.360 nan 0.000 0.416 78 F N 0.832 120.849 119.950 0.113 0.000 2.553 78 F HA 0.562 5.089 4.527 0.000 0.000 0.335 78 F C 0.236 176.065 175.800 0.049 0.000 1.148 78 F CA -0.308 57.743 58.000 0.085 0.000 0.963 78 F CB 1.566 40.629 39.000 0.105 0.000 1.217 78 F HN 0.804 nan 8.300 nan 0.000 0.441 79 N N 0.660 119.444 118.700 0.140 0.000 2.446 79 N HA 0.668 5.408 4.740 0.001 0.000 0.272 79 N C -1.764 173.768 175.510 0.037 0.000 1.127 79 N CA -0.854 52.247 53.050 0.085 0.000 0.896 79 N CB 1.834 40.358 38.487 0.061 0.000 1.658 79 N HN 0.269 nan 8.380 nan 0.000 0.483 80 V N 0.644 120.578 119.914 0.033 0.000 2.498 80 V HA 0.620 4.740 4.120 0.001 0.000 0.279 80 V C 0.392 176.491 176.094 0.009 0.000 1.048 80 V CA -0.173 62.140 62.300 0.022 0.000 0.967 80 V CB 1.052 32.911 31.823 0.060 0.000 0.988 80 V HN 0.902 nan 8.190 nan 0.000 0.473 81 E N 3.881 124.085 120.200 0.006 0.000 2.274 81 E HA 0.342 4.693 4.350 0.001 0.000 0.269 81 E C -0.381 176.219 176.600 0.000 0.000 0.891 81 E CA -0.696 55.700 56.400 -0.006 0.000 0.784 81 E CB 0.827 30.529 29.700 0.003 0.000 1.225 81 E HN 0.677 nan 8.360 nan 0.000 0.412 82 N N 4.284 122.963 118.700 -0.035 0.000 2.710 82 N HA -0.235 4.505 4.740 0.001 0.000 0.249 82 N C -0.681 174.903 175.510 0.125 0.000 1.059 82 N CA 1.638 54.698 53.050 0.018 0.000 0.720 82 N CB -1.384 37.144 38.487 0.067 0.000 0.983 82 N HN 0.802 nan 8.380 nan 0.000 0.544 83 H N -3.659 115.459 119.070 0.081 0.000 3.109 83 H HA -0.164 4.392 4.556 0.001 0.000 0.245 83 H C -0.374 175.043 175.328 0.148 0.000 1.187 83 H CA 1.333 57.453 56.048 0.120 0.000 1.136 83 H CB -1.419 28.396 29.762 0.089 0.000 1.243 83 H HN 0.474 nan 8.280 nan 0.000 0.328 84 K N 0.989 121.488 120.400 0.164 0.000 2.394 84 K HA 0.375 4.695 4.320 0.001 0.000 0.260 84 K C -0.057 176.566 176.600 0.040 0.000 0.967 84 K CA -0.978 55.378 56.287 0.114 0.000 0.855 84 K CB 2.272 34.811 32.500 0.065 0.000 1.101 84 K HN -0.095 nan 8.250 nan 0.000 0.433 85 L N 4.146 125.343 121.223 -0.044 0.000 2.363 85 L HA 0.149 4.489 4.340 0.001 0.000 0.286 85 L C -0.786 176.032 176.870 -0.086 0.000 1.106 85 L CA 0.270 54.993 54.840 -0.195 0.000 0.859 85 L CB -0.156 41.506 42.059 -0.662 0.000 1.223 85 L HN 0.390 nan 8.230 nan 0.000 0.446 86 K N 6.839 127.219 120.400 -0.034 0.000 2.281 86 K HA 0.464 4.784 4.320 0.001 0.000 0.272 86 K C -0.855 175.739 176.600 -0.009 0.000 1.048 86 K CA -0.251 56.025 56.287 -0.017 0.000 0.898 86 K CB 1.259 33.748 32.500 -0.017 0.000 1.128 86 K HN 0.564 nan 8.250 nan 0.000 0.460 87 I N 5.576 126.151 120.570 0.008 0.000 2.359 87 I HA 0.334 4.505 4.170 0.001 0.000 0.284 87 I C -0.053 176.097 176.117 0.057 0.000 1.018 87 I CA -0.506 60.805 61.300 0.020 0.000 1.173 87 I CB 0.579 38.649 38.000 0.117 0.000 1.326 87 I HN 0.633 nan 8.210 nan 0.000 0.462 88 R N 5.242 125.750 120.500 0.013 0.000 2.728 88 R HA 0.592 4.932 4.340 0.001 0.000 0.274 88 R C -3.340 172.696 176.300 -0.439 0.000 1.030 88 R CA -1.908 54.151 56.100 -0.068 0.000 0.876 88 R CB 1.001 31.245 30.300 -0.093 0.000 1.259 88 R HN 0.006 nan 8.270 nan 0.000 0.468 89 P HA 0.124 nan 4.420 nan 0.000 0.276 89 P C -0.975 176.120 177.300 -0.341 0.000 1.230 89 P CA -0.298 62.317 63.100 -0.809 0.000 0.776 89 P CB 0.547 31.846 31.700 -0.668 0.000 0.888 90 K N 1.492 121.755 120.400 -0.228 0.000 2.448 90 K HA -0.002 4.319 4.320 0.001 0.000 0.278 90 K C 1.584 178.160 176.600 -0.040 0.000 1.009 90 K CA -0.122 56.111 56.287 -0.090 0.000 0.995 90 K CB 0.386 32.874 32.500 -0.020 0.000 0.917 90 K HN 0.282 nan 8.250 nan 0.000 0.481 91 K N 0.328 120.708 120.400 -0.032 0.000 2.152 91 K HA -0.169 4.151 4.320 0.001 0.000 0.206 91 K C 1.870 178.473 176.600 0.005 0.000 1.048 91 K CA 1.694 57.969 56.287 -0.020 0.000 0.933 91 K CB -1.295 31.192 32.500 -0.023 0.000 0.721 91 K HN 0.788 nan 8.250 nan 0.000 0.447 92 E N -0.384 119.833 120.200 0.029 0.000 2.461 92 E HA 0.202 4.553 4.350 0.001 0.000 0.196 92 E C 0.586 177.234 176.600 0.080 0.000 1.129 92 E CA 0.560 56.981 56.400 0.036 0.000 0.902 92 E CB -0.798 28.934 29.700 0.053 0.000 0.963 92 E HN 0.657 nan 8.360 nan 0.000 0.503 93 F N -0.876 119.045 119.950 -0.048 0.000 2.455 93 F HA 0.269 4.796 4.527 0.000 0.000 0.365 93 F C 1.223 176.988 175.800 -0.059 0.000 1.365 93 F CA -0.601 57.373 58.000 -0.044 0.000 1.038 93 F CB 0.862 39.839 39.000 -0.038 0.000 1.408 93 F HN -0.023 nan 8.300 nan 0.000 0.498 94 R N 0.599 121.143 120.500 0.075 0.000 2.240 94 R HA 0.209 4.549 4.340 0.001 0.000 0.203 94 R C 1.005 177.323 176.300 0.029 0.000 1.011 94 R CA 0.705 56.827 56.100 0.036 0.000 1.007 94 R CB -0.218 30.078 30.300 -0.008 0.000 0.911 94 R HN 0.307 nan 8.270 nan 0.000 0.468 102 T N -0.509 114.049 114.554 0.007 0.000 2.781 102 T HA 0.116 4.467 4.350 0.001 0.000 0.252 102 T C 0.237 174.949 174.700 0.020 0.000 1.039 102 T CA 1.054 63.161 62.100 0.011 0.000 1.147 102 T CB -0.009 68.859 68.868 -0.000 0.000 0.865 102 T HN 0.470 nan 8.240 nan 0.000 0.423 103 E N -0.691 119.516 120.200 0.012 0.000 2.408 103 E HA 0.624 4.975 4.350 0.001 0.000 0.275 103 E C -1.648 174.995 176.600 0.072 0.000 0.935 103 E CA -0.716 55.708 56.400 0.040 0.000 0.775 103 E CB 2.677 32.389 29.700 0.020 0.000 1.277 103 E HN 0.053 nan 8.360 nan 0.000 0.455 107 T N 4.596 119.195 114.554 0.075 0.000 2.749 107 T HA 0.844 5.194 4.350 0.001 0.000 0.287 107 T C 0.153 174.904 174.700 0.084 0.000 0.970 107 T CA 0.268 62.410 62.100 0.069 0.000 0.980 107 T CB 1.599 70.491 68.868 0.040 0.000 0.924 107 T HN 1.121 nan 8.240 nan 0.000 0.456 108 A N 3.859 126.749 122.820 0.117 0.000 2.532 108 A HA 0.952 5.272 4.320 0.001 0.000 0.290 108 A C -0.961 176.663 177.584 0.066 0.000 1.143 108 A CA -1.024 51.112 52.037 0.165 0.000 0.728 108 A CB 1.541 20.710 19.000 0.282 0.000 1.317 108 A HN 0.886 nan 8.150 nan 0.000 0.414 109 N N -0.754 118.005 118.700 0.098 0.000 2.636 109 N HA 0.561 5.302 4.740 0.001 0.000 0.261 109 N C -1.211 174.286 175.510 -0.022 0.000 1.195 109 N CA 0.135 53.078 53.050 -0.178 0.000 0.902 109 N CB 1.780 40.163 38.487 -0.174 0.000 1.627 109 N HN 1.175 nan 8.380 nan 0.000 0.491 110 S N -0.163 115.457 115.700 -0.134 0.000 2.656 110 S HA 0.489 4.960 4.470 0.001 0.000 0.273 110 S C 0.440 174.993 174.600 -0.078 0.000 1.168 110 S CA -0.713 57.395 58.200 -0.154 0.000 0.817 110 S CB 2.561 65.539 63.200 -0.369 0.000 1.146 110 S HN 0.476 nan 8.310 nan 0.000 0.475 111 R N 0.428 120.878 120.500 -0.084 0.000 2.080 111 R HA 0.370 4.711 4.340 0.001 0.000 0.222 111 R C 0.054 176.365 176.300 0.018 0.000 1.107 111 R CA 1.141 57.222 56.100 -0.032 0.000 0.980 111 R CB -1.280 28.998 30.300 -0.035 0.000 0.879 111 R HN 0.771 nan 8.270 nan 0.000 0.439 112 N N -0.718 117.996 118.700 0.023 0.000 2.242 112 N HA 0.531 5.271 4.740 0.001 0.000 0.292 112 N C -1.934 173.646 175.510 0.116 0.000 1.125 112 N CA -0.725 52.373 53.050 0.080 0.000 0.783 112 N CB 2.062 40.581 38.487 0.053 0.000 1.558 112 N HN 0.048 nan 8.380 nan 0.000 0.472 113 L N 1.778 123.118 121.223 0.195 0.000 2.476 113 L HA 0.456 4.797 4.340 0.001 0.000 0.269 113 L C 0.343 177.413 176.870 0.333 0.000 0.965 113 L CA -0.307 54.665 54.840 0.221 0.000 0.845 113 L CB 1.403 43.572 42.059 0.183 0.000 1.259 113 L HN 0.709 nan 8.230 nan 0.000 0.403 114 K N 2.484 122.962 120.400 0.131 0.000 2.412 114 K HA 0.373 4.694 4.320 0.001 0.000 0.202 114 K C 0.028 176.315 176.600 -0.522 0.000 1.102 114 K CA -0.323 55.968 56.287 0.007 0.000 1.027 114 K CB 0.847 33.355 32.500 0.014 0.000 0.931 114 K HN 0.344 nan 8.250 nan 0.000 0.557 115 K N 1.046 121.151 120.400 -0.491 0.000 2.525 115 K HA 0.371 4.692 4.320 0.001 0.000 0.254 115 K C -2.252 174.126 176.600 -0.370 0.000 0.934 115 K CA -0.914 55.041 56.287 -0.554 0.000 0.802 115 K CB 1.907 34.248 32.500 -0.265 0.000 1.295 115 K HN 0.075 nan 8.250 nan 0.000 0.433 116 L N 3.104 124.120 121.223 -0.344 0.000 2.441 116 L HA 0.729 5.070 4.340 0.001 0.000 0.270 116 L C -1.751 175.091 176.870 -0.047 0.000 0.973 116 L CA -0.124 54.664 54.840 -0.086 0.000 0.842 116 L CB 1.751 43.882 42.059 0.119 0.000 1.239 116 L HN 0.681 nan 8.230 nan 0.000 0.406 117 A N 4.361 127.164 122.820 -0.028 0.000 2.335 117 A HA 0.974 5.294 4.320 0.001 0.000 0.304 117 A C -0.892 176.691 177.584 -0.001 0.000 1.118 117 A CA 0.059 52.084 52.037 -0.020 0.000 0.757 117 A CB 1.277 20.256 19.000 -0.034 0.000 1.188 117 A HN 1.146 nan 8.150 nan 0.000 0.460 118 A N 1.551 124.375 122.820 0.008 0.000 2.393 118 A HA 0.903 5.223 4.320 0.001 0.000 0.306 118 A C -0.287 177.298 177.584 0.003 0.000 1.050 118 A CA 0.054 52.095 52.037 0.008 0.000 0.724 118 A CB 1.415 20.426 19.000 0.018 0.000 1.248 118 A HN 2.336 nan 8.150 nan 0.000 0.424 119 A N 1.497 124.318 122.820 0.001 0.000 2.374 119 A HA 0.924 5.244 4.320 0.001 0.000 0.305 119 A C 0.547 178.135 177.584 0.006 0.000 1.053 119 A CA 0.324 52.362 52.037 0.001 0.000 0.726 119 A CB 0.763 19.761 19.000 -0.002 0.000 1.229 119 A HN 2.907 nan 8.150 nan 0.000 0.431 120 G N 0.793 109.597 108.800 0.007 0.000 2.527 120 G HA2 -0.016 3.944 3.960 0.001 0.000 0.227 120 G HA3 -0.016 3.944 3.960 0.001 0.000 0.227 120 G C 0.151 175.059 174.900 0.013 0.000 1.291 120 G CA -0.184 44.925 45.100 0.014 0.000 0.904 120 G HN 1.686 nan 8.290 nan 0.000 0.577 121 S N 1.601 117.314 115.700 0.021 0.000 2.503 121 S HA 0.526 4.996 4.470 0.001 0.000 0.317 121 S C 0.528 175.132 174.600 0.006 0.000 1.162 121 S CA 0.821 59.034 58.200 0.022 0.000 1.124 121 S CB -0.184 63.036 63.200 0.034 0.000 1.207 121 S HN 1.580 nan 8.310 nan 0.000 0.538 122 T N 0.269 114.828 114.554 0.008 0.000 2.993 122 T HA 0.432 4.783 4.350 0.001 0.000 0.312 122 T C -1.151 173.575 174.700 0.044 0.000 1.115 122 T CA -0.826 61.274 62.100 0.001 0.000 1.027 122 T CB 1.213 70.069 68.868 -0.021 0.000 1.116 122 T HN 0.558 nan 8.240 nan 0.000 0.464 123 H N 1.759 120.816 119.070 -0.021 0.000 2.685 123 H HA 0.642 5.198 4.556 0.001 0.000 0.307 123 H C -1.135 174.210 175.328 0.029 0.000 1.017 123 H CA -0.688 55.366 56.048 0.011 0.000 1.237 123 H CB 0.866 30.639 29.762 0.018 0.000 1.409 123 H HN 0.607 nan 8.280 nan 0.000 0.488 124 V N 5.629 125.606 119.914 0.106 0.000 2.370 124 V HA 0.208 4.329 4.120 0.001 0.000 0.279 124 V C -0.242 175.986 176.094 0.224 0.000 1.029 124 V CA -0.816 61.579 62.300 0.159 0.000 0.870 124 V CB 1.071 32.959 31.823 0.109 0.000 0.984 124 V HN 0.812 nan 8.190 nan 0.000 0.451 125 N N 5.117 123.998 118.700 0.302 0.000 2.476 125 N HA 0.424 5.165 4.740 0.001 0.000 0.257 125 N C -0.768 174.943 175.510 0.335 0.000 0.970 125 N CA -0.531 52.751 53.050 0.386 0.000 0.938 125 N CB 1.987 40.716 38.487 0.403 0.000 1.144 125 N HN 0.411 nan 8.380 nan 0.000 0.500 126 I N 2.699 123.453 120.570 0.307 0.000 2.269 126 I HA 0.134 4.305 4.170 0.001 0.000 0.293 126 I C 0.820 177.094 176.117 0.261 0.000 1.106 126 I CA -0.244 61.192 61.300 0.228 0.000 1.248 126 I CB -0.156 37.799 38.000 -0.075 0.000 1.444 126 I HN 0.201 nan 8.210 nan 0.000 0.497 127 N N 3.083 121.906 118.700 0.205 0.000 2.398 127 N HA -0.024 4.717 4.740 0.001 0.000 0.188 127 N C 0.638 176.183 175.510 0.057 0.000 1.122 127 N CA 0.110 53.227 53.050 0.111 0.000 0.866 127 N CB 0.457 38.955 38.487 0.017 0.000 0.970 127 N HN 0.615 nan 8.380 nan 0.000 0.462 128 S N -0.660 115.068 115.700 0.046 0.000 2.671 128 S HA 0.666 5.136 4.470 0.001 0.000 0.299 128 S C -3.049 171.551 174.600 0.001 0.000 1.116 128 S CA -1.626 56.578 58.200 0.005 0.000 0.912 128 S CB 2.267 65.443 63.200 -0.040 0.000 1.130 128 S HN -0.249 nan 8.310 nan 0.000 0.501 129 P HA 0.276 nan 4.420 nan 0.000 0.267 129 P C -1.015 176.248 177.300 -0.061 0.000 1.209 129 P CA -0.167 62.912 63.100 -0.035 0.000 0.763 129 P CB 0.208 31.887 31.700 -0.035 0.000 0.816 130 L N 3.793 124.940 121.223 -0.127 0.000 2.334 130 L HA 0.619 4.959 4.340 0.001 0.000 0.275 130 L C -0.599 176.127 176.870 -0.241 0.000 1.036 130 L CA -0.037 54.706 54.840 -0.161 0.000 0.807 130 L CB 1.237 43.110 42.059 -0.311 0.000 1.231 130 L HN 0.269 nan 8.230 nan 0.000 0.438 131 Q N 3.654 123.377 119.800 -0.128 0.000 2.295 131 Q HA 0.756 5.096 4.340 0.001 0.000 0.268 131 Q C -2.254 173.791 176.000 0.075 0.000 1.010 131 Q CA -0.418 55.302 55.803 -0.139 0.000 0.856 131 Q CB 2.097 30.778 28.738 -0.096 0.000 1.349 131 Q HN 0.973 nan 8.270 nan 0.000 0.412 132 A N 2.678 125.616 122.820 0.197 0.000 2.599 132 A HA 0.428 4.749 4.320 0.001 0.000 0.294 132 A C 0.040 177.825 177.584 0.336 0.000 1.055 132 A CA -0.063 52.167 52.037 0.321 0.000 0.683 132 A CB 1.461 20.752 19.000 0.485 0.000 1.278 132 A HN 0.731 nan 8.150 nan 0.000 0.412 133 E N 0.876 121.207 120.200 0.217 0.000 2.012 133 E HA -0.096 4.254 4.350 0.001 0.000 0.197 133 E C 0.217 176.943 176.600 0.210 0.000 1.007 133 E CA 2.203 58.706 56.400 0.173 0.000 0.816 133 E CB 0.056 29.819 29.700 0.104 0.000 0.762 133 E HN 0.680 nan 8.360 nan 0.000 0.451 134 E N -0.957 119.347 120.200 0.174 0.000 2.210 134 E HA 0.372 4.722 4.350 0.001 0.000 0.266 134 E C -1.376 175.300 176.600 0.127 0.000 0.883 134 E CA -0.647 55.827 56.400 0.124 0.000 0.761 134 E CB 1.769 31.497 29.700 0.047 0.000 1.156 134 E HN 0.097 nan 8.360 nan 0.000 0.412 135 F N 1.774 121.627 119.950 -0.162 0.000 2.551 135 F HA 0.319 4.847 4.527 0.001 0.000 0.316 135 F C -0.783 174.873 175.800 -0.241 0.000 1.089 135 F CA -0.587 57.252 58.000 -0.269 0.000 0.915 135 F CB 1.722 40.297 39.000 -0.708 0.000 1.186 135 F HN 0.358 nan 8.300 nan 0.000 0.456 136 E N 4.293 124.081 120.200 -0.686 0.000 2.255 136 E HA 0.642 4.993 4.350 0.001 0.000 0.256 136 E C -1.794 174.544 176.600 -0.436 0.000 0.887 136 E CA -0.827 55.334 56.400 -0.399 0.000 0.782 136 E CB 1.392 30.920 29.700 -0.287 0.000 1.214 136 E HN 0.740 nan 8.360 nan 0.000 0.417 137 A N 3.465 126.208 122.820 -0.129 0.000 2.249 137 A HA 0.703 5.023 4.320 0.001 0.000 0.314 137 A C 0.011 177.580 177.584 -0.025 0.000 1.290 137 A CA -0.153 51.905 52.037 0.035 0.000 0.893 137 A CB 1.219 20.402 19.000 0.305 0.000 1.165 137 A HN 0.561 nan 8.150 nan 0.000 0.530 138 G N 0.999 109.785 108.800 -0.025 0.000 2.470 138 G HA2 0.569 4.530 3.960 0.001 0.000 0.320 138 G HA3 0.569 4.530 3.960 0.001 0.000 0.320 138 G C -1.409 173.492 174.900 0.002 0.000 1.245 138 G CA -0.334 44.748 45.100 -0.030 0.000 0.935 138 G HN 0.809 nan 8.290 nan 0.000 0.476 139 L N 2.158 123.380 121.223 -0.000 0.000 2.406 139 L HA 0.830 5.171 4.340 0.001 0.000 0.272 139 L C -0.325 176.543 176.870 -0.003 0.000 0.980 139 L CA -0.781 54.065 54.840 0.010 0.000 0.831 139 L CB 1.913 43.990 42.059 0.030 0.000 1.253 139 L HN 0.732 nan 8.230 nan 0.000 0.406 140 A N 3.719 126.537 122.820 -0.003 0.000 2.340 140 A HA 0.923 5.243 4.320 0.001 0.000 0.297 140 A C 0.163 177.746 177.584 -0.002 0.000 1.195 140 A CA 0.243 52.277 52.037 -0.006 0.000 0.769 140 A CB 0.573 19.568 19.000 -0.009 0.000 1.163 140 A HN 1.723 nan 8.150 nan 0.000 0.472 141 G N 0.546 109.345 108.800 -0.002 0.000 2.409 141 G HA2 0.099 4.059 3.960 0.001 0.000 0.421 141 G HA3 0.099 4.059 3.960 0.001 0.000 0.421 141 G C 0.092 174.992 174.900 0.001 0.000 1.259 141 G CA -0.198 44.902 45.100 0.001 0.000 1.011 141 G HN 1.268 nan 8.290 nan 0.000 0.497 142 S N 1.218 116.920 115.700 0.004 0.000 2.704 142 S HA 0.542 5.013 4.470 0.001 0.000 0.241 142 S C 1.011 175.612 174.600 0.001 0.000 1.264 142 S CA 0.525 58.727 58.200 0.003 0.000 1.236 142 S CB 0.116 63.321 63.200 0.008 0.000 0.928 142 S HN 1.227 nan 8.310 nan 0.000 0.492 143 G N 1.082 109.878 108.800 -0.006 0.000 2.531 143 G HA2 0.768 4.729 3.960 0.001 0.000 0.281 143 G HA3 0.768 4.729 3.960 0.001 0.000 0.281 143 G C -0.515 174.349 174.900 -0.060 0.000 1.382 143 G CA -0.654 44.435 45.100 -0.019 0.000 1.045 143 G HN 0.428 nan 8.290 nan 0.000 0.533 144 I N -0.253 120.241 120.570 -0.127 0.000 2.656 144 I HA 0.362 4.532 4.170 0.001 0.000 0.292 144 I C -1.120 174.854 176.117 -0.238 0.000 1.144 144 I CA -0.426 60.730 61.300 -0.240 0.000 1.038 144 I CB 2.551 40.254 38.000 -0.495 0.000 1.244 144 I HN 0.178 nan 8.210 nan 0.000 0.420 145 I N 5.145 125.602 120.570 -0.188 0.000 2.439 145 I HA 0.359 4.530 4.170 0.001 0.000 0.285 145 I C -0.737 175.157 176.117 -0.372 0.000 1.021 145 I CA -0.395 60.815 61.300 -0.150 0.000 1.091 145 I CB 2.014 40.026 38.000 0.021 0.000 1.242 145 I HN 0.562 nan 8.210 nan 0.000 0.439 146 Q N 6.091 125.723 119.800 -0.281 0.000 2.309 146 Q HA 0.429 4.769 4.340 0.001 0.000 0.270 146 Q C -1.662 174.194 176.000 -0.239 0.000 1.023 146 Q CA -0.692 54.844 55.803 -0.445 0.000 0.758 146 Q CB 1.587 30.024 28.738 -0.500 0.000 1.247 146 Q HN 0.423 nan 8.270 nan 0.000 0.455 147 F N 4.524 124.157 119.950 -0.528 0.000 2.423 147 F HA 0.194 4.722 4.527 0.001 0.000 0.356 147 F C 1.222 176.900 175.800 -0.203 0.000 1.170 147 F CA -0.286 57.553 58.000 -0.267 0.000 1.163 147 F CB 0.209 39.104 39.000 -0.174 0.000 1.318 147 F HN 0.672 nan 8.300 nan 0.000 0.569 148 H N -0.101 119.061 119.070 0.153 0.000 2.389 148 H HA -0.066 4.490 4.556 0.001 0.000 0.299 148 H C 0.800 176.195 175.328 0.112 0.000 1.081 148 H CA 1.106 57.227 56.048 0.122 0.000 1.345 148 H CB 0.442 30.260 29.762 0.093 0.000 1.393 148 H HN 0.393 nan 8.280 nan 0.000 0.520 149 D N 0.228 120.748 120.400 0.200 0.000 2.595 149 D HA 0.063 4.704 4.640 0.001 0.000 0.268 149 D C 0.030 176.402 176.300 0.121 0.000 1.181 149 D CA -0.263 53.816 54.000 0.133 0.000 1.085 149 D CB 1.099 41.950 40.800 0.084 0.000 1.186 149 D HN 0.135 nan 8.370 nan 0.000 0.621 150 T N -1.234 113.380 114.554 0.101 0.000 2.928 150 T HA 0.524 4.874 4.350 0.001 0.000 0.305 150 T C -0.134 174.587 174.700 0.036 0.000 1.035 150 T CA -0.632 61.547 62.100 0.132 0.000 1.145 150 T CB 0.672 69.605 68.868 0.107 0.000 0.963 150 T HN 0.393 nan 8.240 nan 0.000 0.545 151 A N 2.957 125.810 122.820 0.055 0.000 2.375 151 A HA 0.632 4.953 4.320 0.001 0.000 0.291 151 A C -0.051 177.250 177.584 -0.472 0.000 1.160 151 A CA -0.849 51.065 52.037 -0.204 0.000 0.747 151 A CB 1.217 20.366 19.000 0.247 0.000 1.170 151 A HN 0.797 nan 8.150 nan 0.000 0.458 152 S N 1.665 116.867 115.700 -0.830 0.000 2.478 152 S HA 0.880 5.351 4.470 0.001 0.000 0.312 152 S C -0.966 173.086 174.600 -0.914 0.000 1.094 152 S CA -0.197 57.642 58.200 -0.600 0.000 1.081 152 S CB 0.410 63.461 63.200 -0.248 0.000 1.007 152 S HN 0.510 nan 8.310 nan 0.000 0.475 153 F N -0.482 119.530 119.950 0.103 0.000 2.685 153 F HA 0.466 4.993 4.527 0.001 0.000 0.315 153 F C 1.279 177.129 175.800 0.084 0.000 1.126 153 F CA -1.055 57.002 58.000 0.095 0.000 0.950 153 F CB 0.940 40.014 39.000 0.123 0.000 1.360 153 F HN 0.373 nan 8.300 nan 0.000 0.469 154 T N -0.832 113.891 114.554 0.282 0.000 2.953 154 T HA 0.124 4.475 4.350 0.001 0.000 0.247 154 T C 0.058 174.849 174.700 0.152 0.000 1.029 154 T CA 0.759 62.959 62.100 0.168 0.000 1.144 154 T CB -0.101 68.837 68.868 0.116 0.000 0.870 154 T HN 0.299 nan 8.240 nan 0.000 0.446 155 N N 1.187 119.980 118.700 0.155 0.000 2.352 155 N HA 0.543 5.284 4.740 0.001 0.000 0.291 155 N C -1.783 173.752 175.510 0.042 0.000 1.040 155 N CA -0.530 52.566 53.050 0.077 0.000 0.864 155 N CB 2.470 40.975 38.487 0.031 0.000 1.440 155 N HN 0.100 nan 8.380 nan 0.000 0.483 156 L N 0.708 121.924 121.223 -0.013 0.000 2.356 156 L HA 0.553 4.893 4.340 0.001 0.000 0.277 156 L C -0.566 176.222 176.870 -0.136 0.000 0.996 156 L CA -0.515 54.255 54.840 -0.117 0.000 0.822 156 L CB 1.455 43.453 42.059 -0.102 0.000 1.256 156 L HN 0.285 nan 8.230 nan 0.000 0.413 157 K N 6.612 126.928 120.400 -0.141 0.000 2.358 157 K HA 0.699 5.020 4.320 0.001 0.000 0.260 157 K C -1.134 175.356 176.600 -0.183 0.000 0.956 157 K CA -0.248 55.941 56.287 -0.165 0.000 0.834 157 K CB 0.923 33.339 32.500 -0.140 0.000 1.102 157 K HN 0.674 nan 8.250 nan 0.000 0.431 158 I N 3.850 124.275 120.570 -0.241 0.000 2.382 158 I HA 0.399 4.569 4.170 0.001 0.000 0.286 158 I C -0.055 175.948 176.117 -0.190 0.000 1.002 158 I CA -0.598 60.535 61.300 -0.279 0.000 1.135 158 I CB 1.907 39.596 38.000 -0.517 0.000 1.288 158 I HN 0.655 nan 8.210 nan 0.000 0.448 159 E N 7.595 127.715 120.200 -0.133 0.000 2.185 159 E HA 0.579 4.929 4.350 0.001 0.000 0.261 159 E C -1.033 175.530 176.600 -0.063 0.000 0.879 159 E CA -0.493 55.853 56.400 -0.089 0.000 0.756 159 E CB 2.614 32.268 29.700 -0.076 0.000 1.152 159 E HN 0.471 nan 8.360 nan 0.000 0.416 160 I N 1.970 122.509 120.570 -0.051 0.000 2.465 160 I HA 0.568 4.738 4.170 0.001 0.000 0.291 160 I C -0.496 175.607 176.117 -0.023 0.000 1.014 160 I CA -0.922 60.360 61.300 -0.029 0.000 1.093 160 I CB 1.902 39.888 38.000 -0.023 0.000 1.267 160 I HN 0.468 nan 8.210 nan 0.000 0.431 161 A N 4.832 127.641 122.820 -0.018 0.000 2.340 161 A HA 0.908 5.228 4.320 0.001 0.000 0.297 161 A C 0.042 177.620 177.584 -0.011 0.000 1.195 161 A CA 0.056 52.084 52.037 -0.015 0.000 0.769 161 A CB 1.028 20.018 19.000 -0.017 0.000 1.163 161 A HN 1.110 nan 8.150 nan 0.000 0.472 162 G N 0.431 109.225 108.800 -0.010 0.000 2.306 162 G HA2 0.143 4.104 3.960 0.001 0.000 0.262 162 G HA3 0.143 4.104 3.960 0.001 0.000 0.262 162 G C 0.222 175.117 174.900 -0.008 0.000 1.263 162 G CA -0.076 45.020 45.100 -0.008 0.000 1.088 162 G HN 1.147 nan 8.290 nan 0.000 0.489 163 S N 0.944 116.641 115.700 -0.005 0.000 2.573 163 S HA 0.504 4.974 4.470 0.001 0.000 0.244 163 S C 1.170 175.766 174.600 -0.006 0.000 0.984 163 S CA 0.607 58.803 58.200 -0.006 0.000 1.001 163 S CB 0.175 63.373 63.200 -0.003 0.000 0.788 163 S HN 1.250 nan 8.310 nan 0.000 0.456 164 G N 1.121 109.918 108.800 -0.005 0.000 2.611 164 G HA2 0.372 4.333 3.960 0.001 0.000 0.273 164 G HA3 0.372 4.333 3.960 0.001 0.000 0.273 164 G C -0.721 174.175 174.900 -0.006 0.000 1.305 164 G CA -0.215 44.881 45.100 -0.007 0.000 1.010 164 G HN 0.250 nan 8.290 nan 0.000 0.509 165 D N -1.140 119.252 120.400 -0.013 0.000 2.879 165 D HA 0.379 5.020 4.640 0.001 0.000 0.236 165 D C -1.657 174.648 176.300 0.008 0.000 1.171 165 D CA -0.157 53.836 54.000 -0.013 0.000 0.868 165 D CB 2.538 43.310 40.800 -0.047 0.000 1.598 165 D HN 0.166 nan 8.370 nan 0.000 0.497 166 F N 2.162 122.030 119.950 -0.138 0.000 2.499 166 F HA 0.441 4.968 4.527 0.001 0.000 0.333 166 F C -1.509 174.157 175.800 -0.223 0.000 1.138 166 F CA -0.499 57.388 58.000 -0.188 0.000 0.945 166 F CB 1.233 40.119 39.000 -0.190 0.000 1.181 166 F HN 0.025 nan 8.300 nan 0.000 0.435 167 V N 4.905 124.425 119.914 -0.656 0.000 2.444 167 V HA 0.785 4.905 4.120 0.001 0.000 0.294 167 V C -0.082 175.554 176.094 -0.763 0.000 1.022 167 V CA -0.568 61.403 62.300 -0.549 0.000 0.850 167 V CB 1.558 33.163 31.823 -0.364 0.000 0.992 167 V HN 0.988 nan 8.190 nan 0.000 0.426 168 G N 2.249 110.705 108.800 -0.573 0.000 3.191 168 G HA2 0.307 4.268 3.960 0.001 0.000 0.309 168 G HA3 0.307 4.268 3.960 0.001 0.000 0.309 168 G C 0.077 174.852 174.900 -0.209 0.000 1.596 168 G CA -0.388 44.506 45.100 -0.342 0.000 0.955 168 G HN 0.763 nan 8.290 nan 0.000 0.508 169 H N 1.021 120.077 119.070 -0.024 0.000 2.546 169 H HA 0.066 4.623 4.556 0.001 0.000 0.277 169 H C 0.429 175.738 175.328 -0.031 0.000 1.004 169 H CA 0.749 56.791 56.048 -0.010 0.000 1.231 169 H CB 0.799 30.567 29.762 0.009 0.000 1.382 169 H HN 0.348 nan 8.280 nan 0.000 0.580 170 K N 1.297 121.733 120.400 0.061 0.000 2.954 170 K HA 0.315 4.636 4.320 0.001 0.000 0.171 170 K C -1.073 175.432 176.600 -0.159 0.000 1.079 170 K CA -0.152 56.112 56.287 -0.039 0.000 0.908 170 K CB 1.957 34.559 32.500 0.171 0.000 1.142 170 K HN -0.158 nan 8.250 nan 0.000 0.613 171 V N 1.896 121.611 119.914 -0.332 0.000 2.435 171 V HA 0.414 4.535 4.120 0.001 0.000 0.290 171 V C -0.939 174.858 176.094 -0.495 0.000 1.030 171 V CA -0.637 61.559 62.300 -0.173 0.000 0.881 171 V CB 0.797 32.659 31.823 0.064 0.000 0.983 171 V HN 0.369 nan 8.190 nan 0.000 0.445 172 Y N 3.617 123.962 120.300 0.076 0.000 2.322 172 Y HA 0.661 5.211 4.550 0.001 0.000 0.324 172 Y C 0.084 176.028 175.900 0.073 0.000 1.027 172 Y CA -0.747 57.382 58.100 0.047 0.000 1.179 172 Y CB 1.919 40.373 38.460 -0.009 0.000 1.136 172 Y HN 0.877 nan 8.280 nan 0.000 0.449 173 C N 0.020 119.452 119.300 0.221 0.000 3.311 173 C HA 0.520 4.981 4.460 0.001 0.000 0.325 173 C C 0.703 175.778 174.990 0.142 0.000 1.352 173 C CA -0.809 58.335 59.018 0.211 0.000 1.308 173 C CB 2.047 29.963 27.740 0.293 0.000 1.619 173 C HN 0.752 nan 8.230 nan 0.000 0.469 174 E N 0.704 120.975 120.200 0.119 0.000 2.076 174 E HA 0.061 4.412 4.350 0.001 0.000 0.190 174 E C 0.101 176.732 176.600 0.052 0.000 0.979 174 E CA 1.157 57.604 56.400 0.078 0.000 0.807 174 E CB 0.172 29.911 29.700 0.066 0.000 0.761 174 E HN 0.828 nan 8.360 nan 0.000 0.454 175 E N 0.309 120.536 120.200 0.044 0.000 2.246 175 E HA 0.454 4.805 4.350 0.001 0.000 0.266 175 E C -0.934 175.646 176.600 -0.033 0.000 0.880 175 E CA -0.366 56.031 56.400 -0.004 0.000 0.762 175 E CB 2.533 32.224 29.700 -0.015 0.000 1.180 175 E HN -0.060 nan 8.360 nan 0.000 0.416 176 L N 3.599 124.761 121.223 -0.100 0.000 2.349 176 L HA 0.449 4.790 4.340 0.001 0.000 0.278 176 L C -1.107 175.561 176.870 -0.337 0.000 0.996 176 L CA -0.553 54.174 54.840 -0.188 0.000 0.825 176 L CB 1.070 43.021 42.059 -0.180 0.000 1.243 176 L HN 0.450 nan 8.230 nan 0.000 0.412 177 N N 3.872 122.380 118.700 -0.320 0.000 2.564 177 N HA 0.388 5.129 4.740 0.001 0.000 0.248 177 N C -0.682 174.600 175.510 -0.380 0.000 0.986 177 N CA -0.238 52.607 53.050 -0.342 0.000 0.921 177 N CB 1.892 40.256 38.487 -0.205 0.000 1.136 177 N HN 0.787 nan 8.380 nan 0.000 0.509 178 G N 1.723 110.193 108.800 -0.551 0.000 2.343 178 G HA2 0.369 4.330 3.960 0.001 0.000 0.319 178 G HA3 0.369 4.330 3.960 0.001 0.000 0.319 178 G C -0.676 174.163 174.900 -0.102 0.000 1.126 178 G CA -0.196 44.717 45.100 -0.313 0.000 0.889 178 G HN 0.575 nan 8.290 nan 0.000 0.457 182 G N 0.353 109.144 108.800 -0.015 0.000 2.483 182 G HA2 0.329 4.290 3.960 0.001 0.000 0.521 182 G HA3 0.329 4.290 3.960 0.001 0.000 0.521 182 G C 0.032 174.922 174.900 -0.017 0.000 1.278 182 G CA -0.175 44.916 45.100 -0.014 0.000 0.965 182 G HN 1.721 nan 8.290 nan 0.000 0.504 183 S N 1.520 117.211 115.700 -0.015 0.000 3.812 183 S HA 0.377 4.847 4.470 0.001 0.000 0.195 183 S C 0.603 175.192 174.600 -0.018 0.000 1.460 183 S CA 0.157 58.346 58.200 -0.017 0.000 1.052 183 S CB -0.790 62.402 63.200 -0.013 0.000 1.385 183 S HN 0.877 nan 8.310 nan 0.000 0.490 184 N N -0.025 118.662 118.700 -0.022 0.000 2.485 184 N HA 0.585 5.326 4.740 0.001 0.000 0.280 184 N C -0.803 174.689 175.510 -0.030 0.000 1.205 184 N CA -0.678 52.360 53.050 -0.020 0.000 0.959 184 N CB 0.564 39.041 38.487 -0.016 0.000 1.206 184 N HN -0.082 nan 8.380 nan 0.000 0.545 185 T N 0.079 114.619 114.554 -0.024 0.000 2.881 185 T HA 0.468 4.818 4.350 0.001 0.000 0.290 185 T C -0.613 174.079 174.700 -0.014 0.000 1.000 185 T CA -0.428 61.651 62.100 -0.035 0.000 0.978 185 T CB 0.468 69.317 68.868 -0.032 0.000 0.997 185 T HN 0.390 nan 8.240 nan 0.000 0.443 186 I N 3.260 123.804 120.570 -0.044 0.000 2.382 186 I HA 0.382 4.553 4.170 0.001 0.000 0.285 186 I C -0.618 175.479 176.117 -0.034 0.000 1.007 186 I CA -0.918 60.382 61.300 0.000 0.000 1.142 186 I CB 1.597 39.559 38.000 -0.064 0.000 1.289 186 I HN 0.277 nan 8.210 nan 0.000 0.453 187 V N 7.856 127.769 119.914 -0.001 0.000 2.350 187 V HA 0.465 4.585 4.120 0.001 0.000 0.276 187 V C 0.074 176.112 176.094 -0.093 0.000 1.028 187 V CA -0.339 61.914 62.300 -0.079 0.000 0.860 187 V CB 1.630 33.376 31.823 -0.127 0.000 0.990 187 V HN 0.506 nan 8.190 nan 0.000 0.453 188 L N 3.823 125.012 121.223 -0.058 0.000 2.341 188 L HA 0.995 5.335 4.340 0.001 0.000 0.267 188 L C 0.327 177.191 176.870 -0.011 0.000 1.009 188 L CA -0.486 54.340 54.840 -0.023 0.000 0.819 188 L CB 2.490 44.576 42.059 0.044 0.000 1.323 188 L HN 0.751 nan 8.230 nan 0.000 0.425 189 G N -0.312 108.478 108.800 -0.017 0.000 2.753 189 G HA2 0.639 4.600 3.960 0.001 0.000 0.297 189 G HA3 0.639 4.600 3.960 0.001 0.000 0.297 189 G C -0.595 174.238 174.900 -0.113 0.000 1.430 189 G CA 0.210 45.314 45.100 0.007 0.000 1.040 189 G HN 0.996 nan 8.290 nan 0.000 0.530 190 G N -0.170 108.547 108.800 -0.138 0.000 2.178 190 G HA2 0.436 4.396 3.960 0.001 0.000 0.147 190 G HA3 0.436 4.396 3.960 0.001 0.000 0.147 190 G C -0.559 174.248 174.900 -0.156 0.000 1.245 190 G CA 0.344 45.234 45.100 -0.350 0.000 1.275 190 G HN 1.412 nan 8.290 nan 0.000 0.491 191 T N -0.105 114.352 114.554 -0.163 0.000 2.952 191 T HA 0.663 5.014 4.350 0.001 0.000 0.305 191 T C -1.114 173.628 174.700 0.070 0.000 1.064 191 T CA -0.202 61.931 62.100 0.055 0.000 1.008 191 T CB 2.233 71.230 68.868 0.215 0.000 1.078 191 T HN 1.199 nan 8.240 nan 0.000 0.459 192 V N 1.685 121.649 119.914 0.082 0.000 2.808 192 V HA 0.603 4.724 4.120 0.001 0.000 0.308 192 V C 1.079 177.220 176.094 0.078 0.000 1.099 192 V CA -0.588 61.760 62.300 0.080 0.000 0.920 192 V CB 2.090 33.953 31.823 0.067 0.000 1.014 192 V HN 1.023 nan 8.190 nan 0.000 0.425 193 G N 3.910 112.750 108.800 0.067 0.000 2.456 193 G HA2 0.138 4.099 3.960 0.001 0.000 0.213 193 G HA3 0.138 4.099 3.960 0.001 0.000 0.213 193 G C 0.394 175.318 174.900 0.039 0.000 1.215 193 G CA 0.553 45.685 45.100 0.055 0.000 0.805 193 G HN 0.538 nan 8.290 nan 0.000 0.537 194 I N 0.978 121.559 120.570 0.019 0.000 2.410 194 I HA 0.561 4.732 4.170 0.001 0.000 0.286 194 I C -0.572 175.522 176.117 -0.039 0.000 1.009 194 I CA -0.772 60.526 61.300 -0.004 0.000 1.111 194 I CB 2.267 40.259 38.000 -0.014 0.000 1.262 194 I HN 0.158 nan 8.210 nan 0.000 0.443 195 A N 5.691 128.488 122.820 -0.039 0.000 2.304 195 A HA 0.616 4.937 4.320 0.001 0.000 0.314 195 A C -0.595 176.895 177.584 -0.157 0.000 1.187 195 A CA -0.453 51.513 52.037 -0.118 0.000 0.810 195 A CB 1.045 20.059 19.000 0.024 0.000 1.183 195 A HN 0.764 nan 8.150 nan 0.000 0.487 196 E N 2.702 122.699 120.200 -0.338 0.000 2.185 196 E HA 0.607 4.957 4.350 0.001 0.000 0.261 196 E C -1.873 174.471 176.600 -0.427 0.000 0.879 196 E CA -0.312 55.939 56.400 -0.248 0.000 0.756 196 E CB 0.848 30.448 29.700 -0.165 0.000 1.152 196 E HN 0.489 nan 8.360 nan 0.000 0.416 197 F N 1.667 121.583 119.950 -0.057 0.000 2.532 197 F HA 0.445 4.972 4.527 0.001 0.000 0.321 197 F C -0.111 175.655 175.800 -0.057 0.000 1.089 197 F CA -0.625 57.335 58.000 -0.067 0.000 0.926 197 F CB 2.501 41.459 39.000 -0.070 0.000 1.168 197 F HN 0.230 nan 8.300 nan 0.000 0.459 198 S N 3.821 119.604 115.700 0.139 0.000 2.707 198 S HA 0.629 5.100 4.470 0.001 0.000 0.303 198 S C -0.781 173.850 174.600 0.052 0.000 1.132 198 S CA -0.517 57.720 58.200 0.063 0.000 1.046 198 S CB 0.806 64.015 63.200 0.015 0.000 1.004 198 S HN 0.372 nan 8.310 nan 0.000 0.483 199 I N 2.641 123.229 120.570 0.030 0.000 2.362 199 I HA 0.590 4.760 4.170 0.001 0.000 0.289 199 I C -0.032 176.082 176.117 -0.005 0.000 0.994 199 I CA -0.767 60.535 61.300 0.005 0.000 1.158 199 I CB 1.598 39.586 38.000 -0.020 0.000 1.315 199 I HN 0.659 nan 8.210 nan 0.000 0.451 200 A N 5.250 128.065 122.820 -0.008 0.000 2.277 200 A HA 0.857 5.177 4.320 0.001 0.000 0.318 200 A C 0.311 177.887 177.584 -0.013 0.000 1.339 200 A CA 0.157 52.188 52.037 -0.010 0.000 0.875 200 A CB 0.594 19.588 19.000 -0.010 0.000 1.158 200 A HN 1.083 nan 8.150 nan 0.000 0.514 201 G N 0.845 109.636 108.800 -0.014 0.000 2.378 201 G HA2 0.005 3.965 3.960 0.001 0.000 0.198 201 G HA3 0.005 3.965 3.960 0.001 0.000 0.198 201 G C 0.249 175.137 174.900 -0.021 0.000 1.223 201 G CA -0.120 44.971 45.100 -0.016 0.000 1.088 201 G HN 1.197 nan 8.290 nan 0.000 0.530 202 S N 1.222 116.909 115.700 -0.022 0.000 2.582 202 S HA 0.508 4.978 4.470 0.001 0.000 0.249 202 S C 0.969 175.547 174.600 -0.036 0.000 1.072 202 S CA 0.532 58.716 58.200 -0.027 0.000 1.115 202 S CB 0.278 63.465 63.200 -0.022 0.000 0.790 202 S HN 1.422 nan 8.310 nan 0.000 0.459 203 G N 1.428 110.204 108.800 -0.040 0.000 2.380 203 G HA2 0.359 4.320 3.960 0.001 0.000 0.242 203 G HA3 0.359 4.320 3.960 0.001 0.000 0.242 203 G C -0.313 174.539 174.900 -0.080 0.000 1.298 203 G CA 0.023 45.092 45.100 -0.053 0.000 0.878 203 G HN 0.279 nan 8.290 nan 0.000 0.542 204 T N 1.058 115.558 114.554 -0.090 0.000 2.797 204 T HA 0.447 4.797 4.350 0.001 0.000 0.279 204 T C -0.292 174.306 174.700 -0.170 0.000 0.991 204 T CA -0.337 61.691 62.100 -0.120 0.000 0.979 204 T CB 1.838 70.651 68.868 -0.092 0.000 0.943 204 T HN 0.280 nan 8.240 nan 0.000 0.444 205 V N 4.812 124.578 119.914 -0.246 0.000 2.350 205 V HA 0.414 4.535 4.120 0.001 0.000 0.285 205 V C 0.015 175.920 176.094 -0.315 0.000 1.014 205 V CA -0.810 61.286 62.300 -0.340 0.000 0.831 205 V CB 1.167 32.620 31.823 -0.616 0.000 1.000 205 V HN 0.722 nan 8.190 nan 0.000 0.433 206 R N 4.025 124.381 120.500 -0.239 0.000 2.278 206 R HA 0.653 4.994 4.340 0.001 0.000 0.322 206 R C 0.243 176.438 176.300 -0.175 0.000 1.058 206 R CA -0.210 55.748 56.100 -0.238 0.000 0.991 206 R CB 1.427 31.647 30.300 -0.133 0.000 1.140 206 R HN 0.736 nan 8.270 nan 0.000 0.518 207 A N 2.594 125.284 122.820 -0.216 0.000 2.610 207 A HA 0.190 4.511 4.320 0.001 0.000 0.290 207 A C 0.447 178.083 177.584 0.087 0.000 1.001 207 A CA -0.408 51.594 52.037 -0.058 0.000 1.004 207 A CB -0.001 18.963 19.000 -0.060 0.000 1.220 207 A HN 0.536 nan 8.150 nan 0.000 0.507 208 F N 0.907 120.904 119.950 0.078 0.000 2.202 208 F HA -0.122 4.405 4.527 0.001 0.000 0.301 208 F C 1.138 177.017 175.800 0.130 0.000 1.082 208 F CA 1.427 59.507 58.000 0.133 0.000 1.313 208 F CB 0.067 39.132 39.000 0.107 0.000 1.024 208 F HN 0.290 nan 8.300 nan 0.000 0.495 209 D N -1.171 119.386 120.400 0.263 0.000 2.370 209 D HA 0.036 4.676 4.640 0.001 0.000 0.230 209 D C -0.159 176.182 176.300 0.069 0.000 1.143 209 D CA 0.318 54.397 54.000 0.132 0.000 0.834 209 D CB -0.206 40.669 40.800 0.124 0.000 0.944 209 D HN 0.072 nan 8.370 nan 0.000 0.504 210 C N 1.264 120.625 119.300 0.102 0.000 2.321 210 C HA 0.378 4.838 4.460 0.001 0.000 0.323 210 C C 0.834 175.886 174.990 0.104 0.000 1.191 210 C CA -0.320 58.738 59.018 0.065 0.000 1.455 210 C CB -0.426 27.359 27.740 0.075 0.000 2.083 210 C HN 0.121 nan 8.230 nan 0.000 0.442 214 E N 0.446 120.674 120.200 0.048 0.000 2.292 214 E HA 0.573 4.923 4.350 0.001 0.000 0.272 214 E C -1.406 175.209 176.600 0.025 0.000 0.881 214 E CA -0.863 55.549 56.400 0.021 0.000 0.754 214 E CB 3.178 32.883 29.700 0.008 0.000 1.201 214 E HN -0.077 nan 8.360 nan 0.000 0.425 215 L N 1.754 122.983 121.223 0.010 0.000 2.385 215 L HA 0.473 4.813 4.340 0.001 0.000 0.273 215 L C -1.311 175.565 176.870 0.010 0.000 0.990 215 L CA -0.241 54.620 54.840 0.034 0.000 0.821 215 L CB 1.848 43.938 42.059 0.051 0.000 1.279 215 L HN 0.627 nan 8.230 nan 0.000 0.412 216 E N 4.708 124.923 120.200 0.026 0.000 2.244 216 E HA 0.630 4.980 4.350 0.001 0.000 0.260 216 E C -1.603 175.027 176.600 0.049 0.000 0.884 216 E CA -0.654 55.754 56.400 0.013 0.000 0.777 216 E CB 1.200 30.893 29.700 -0.012 0.000 1.197 216 E HN 0.873 nan 8.360 nan 0.000 0.416 217 C N 2.042 121.373 119.300 0.052 0.000 2.994 217 C HA 0.767 5.228 4.460 0.001 0.000 0.304 217 C C -1.071 173.942 174.990 0.039 0.000 1.273 217 C CA -1.037 58.029 59.018 0.080 0.000 1.537 217 C CB 1.223 29.026 27.740 0.106 0.000 2.001 217 C HN 0.709 nan 8.230 nan 0.000 0.471 218 K N 1.737 122.161 120.400 0.040 0.000 2.507 218 K HA 0.701 5.021 4.320 0.001 0.000 0.251 218 K C -1.498 175.110 176.600 0.015 0.000 0.943 218 K CA -0.353 55.945 56.287 0.019 0.000 0.794 218 K CB 2.029 34.535 32.500 0.011 0.000 1.188 218 K HN 0.718 nan 8.250 nan 0.000 0.428 219 I N 2.148 122.721 120.570 0.004 0.000 2.410 219 I HA 0.359 4.529 4.170 0.001 0.000 0.286 219 I C -0.433 175.681 176.117 -0.005 0.000 1.009 219 I CA -0.870 60.427 61.300 -0.004 0.000 1.111 219 I CB 1.906 39.898 38.000 -0.013 0.000 1.262 219 I HN 0.619 nan 8.210 nan 0.000 0.443 220 A N 5.353 128.169 122.820 -0.006 0.000 2.322 220 A HA 0.866 5.186 4.320 0.001 0.000 0.327 220 A C 0.421 178.000 177.584 -0.009 0.000 1.394 220 A CA 0.216 52.249 52.037 -0.007 0.000 0.921 220 A CB 0.257 19.254 19.000 -0.006 0.000 1.153 220 A HN 1.078 nan 8.150 nan 0.000 0.523 221 G N 0.582 109.376 108.800 -0.009 0.000 2.255 221 G HA2 0.064 4.025 3.960 0.001 0.000 0.216 221 G HA3 0.064 4.025 3.960 0.001 0.000 0.216 221 G C 0.327 175.219 174.900 -0.013 0.000 1.307 221 G CA -0.003 45.091 45.100 -0.011 0.000 1.162 221 G HN 0.935 nan 8.290 nan 0.000 0.494 222 S N 0.903 116.594 115.700 -0.015 0.000 2.575 222 S HA 0.497 4.967 4.470 0.001 0.000 0.237 222 S C 1.080 175.665 174.600 -0.025 0.000 0.975 222 S CA 0.636 58.826 58.200 -0.017 0.000 0.960 222 S CB 0.351 63.542 63.200 -0.014 0.000 0.822 222 S HN 1.325 nan 8.310 nan 0.000 0.472 223 G N 1.483 110.265 108.800 -0.030 0.000 2.664 223 G HA2 0.335 4.295 3.960 0.001 0.000 0.242 223 G HA3 0.335 4.295 3.960 0.001 0.000 0.242 223 G C -0.881 173.986 174.900 -0.055 0.000 1.225 223 G CA -0.091 44.982 45.100 -0.045 0.000 0.849 223 G HN 0.189 nan 8.290 nan 0.000 0.581 224 D N -0.380 119.972 120.400 -0.079 0.000 2.481 224 D HA 0.503 5.144 4.640 0.001 0.000 0.244 224 D C -0.299 175.913 176.300 -0.148 0.000 1.057 224 D CA -0.099 53.845 54.000 -0.093 0.000 0.848 224 D CB 2.240 42.988 40.800 -0.086 0.000 1.388 224 D HN 0.188 nan 8.370 nan 0.000 0.475 225 I N 1.299 121.776 120.570 -0.154 0.000 2.447 225 I HA 0.202 4.373 4.170 0.001 0.000 0.287 225 I C -0.300 175.671 176.117 -0.243 0.000 1.023 225 I CA -0.602 60.562 61.300 -0.227 0.000 1.083 225 I CB 1.864 39.742 38.000 -0.204 0.000 1.245 225 I HN 0.053 nan 8.210 nan 0.000 0.434 226 E N 5.507 125.462 120.200 -0.409 0.000 2.158 226 E HA 0.794 5.144 4.350 0.001 0.000 0.271 226 E C -0.900 175.370 176.600 -0.551 0.000 0.911 226 E CA -0.620 55.342 56.400 -0.730 0.000 0.767 226 E CB 2.574 31.413 29.700 -1.436 0.000 1.120 226 E HN 0.683 nan 8.360 nan 0.000 0.405 227 A N 2.632 125.351 122.820 -0.167 0.000 2.610 227 A HA 0.584 4.904 4.320 0.001 0.000 0.291 227 A C -1.984 175.850 177.584 0.417 0.000 1.086 227 A CA -0.708 51.407 52.037 0.130 0.000 0.677 227 A CB 1.042 20.088 19.000 0.077 0.000 1.278 227 A HN 0.536 nan 8.150 nan 0.000 0.414 228 F N 1.764 121.867 119.950 0.254 0.000 2.361 228 F HA 0.611 5.138 4.527 0.001 0.000 0.364 228 F C -0.694 175.201 175.800 0.158 0.000 1.117 228 F CA -0.526 57.612 58.000 0.230 0.000 1.071 228 F CB 1.450 40.561 39.000 0.186 0.000 1.188 228 F HN 0.331 nan 8.300 nan 0.000 0.464 229 V N 7.544 127.495 119.914 0.063 0.000 2.448 229 V HA 0.231 4.351 4.120 0.001 0.000 0.295 229 V C 0.458 176.567 176.094 0.026 0.000 1.025 229 V CA -0.506 61.837 62.300 0.073 0.000 0.859 229 V CB 1.246 33.039 31.823 -0.050 0.000 0.988 229 V HN 0.740 nan 8.190 nan 0.000 0.431 230 V N 3.282 123.279 119.914 0.138 0.000 2.426 230 V HA -0.012 4.108 4.120 0.001 0.000 0.242 230 V C 1.496 177.625 176.094 0.059 0.000 1.036 230 V CA 1.509 63.894 62.300 0.141 0.000 1.044 230 V CB -0.208 31.729 31.823 0.190 0.000 0.688 230 V HN 0.907 nan 8.190 nan 0.000 0.462 231 N N -0.809 117.913 118.700 0.037 0.000 2.672 231 N HA 0.166 4.907 4.740 0.001 0.000 0.229 231 N C 0.575 176.075 175.510 -0.018 0.000 1.043 231 N CA 0.237 53.295 53.050 0.014 0.000 0.932 231 N CB 1.019 39.521 38.487 0.025 0.000 1.500 231 N HN 0.307 nan 8.380 nan 0.000 0.445 232 K N 0.727 121.109 120.400 -0.029 0.000 2.427 232 K HA 0.500 4.821 4.320 0.001 0.000 0.252 232 K C -1.733 174.814 176.600 -0.088 0.000 0.931 232 K CA -0.422 55.833 56.287 -0.053 0.000 0.793 232 K CB 2.148 34.631 32.500 -0.029 0.000 1.211 232 K HN -0.023 nan 8.250 nan 0.000 0.426 233 I N 3.217 123.704 120.570 -0.138 0.000 2.569 233 I HA 0.384 4.555 4.170 0.001 0.000 0.290 233 I C -1.769 174.271 176.117 -0.127 0.000 1.088 233 I CA -0.637 60.557 61.300 -0.177 0.000 1.047 233 I CB 1.551 39.315 38.000 -0.393 0.000 1.237 233 I HN 0.619 nan 8.210 nan 0.000 0.421 234 K N 6.718 127.071 120.400 -0.080 0.000 2.579 234 K HA 0.796 5.116 4.320 0.001 0.000 0.250 234 K C -1.756 174.826 176.600 -0.031 0.000 0.952 234 K CA -0.449 55.809 56.287 -0.049 0.000 0.857 234 K CB 1.746 34.227 32.500 -0.032 0.000 1.123 234 K HN 0.655 nan 8.250 nan 0.000 0.433 235 A N 3.728 126.533 122.820 -0.025 0.000 2.393 235 A HA 0.480 4.801 4.320 0.001 0.000 0.306 235 A C -1.446 176.138 177.584 0.001 0.000 1.050 235 A CA -0.649 51.384 52.037 -0.006 0.000 0.724 235 A CB 1.445 20.446 19.000 0.001 0.000 1.248 235 A HN 0.791 nan 8.150 nan 0.000 0.424 236 E N 2.586 122.789 120.200 0.004 0.000 2.241 236 E HA 0.619 4.969 4.350 0.001 0.000 0.263 236 E C -1.672 174.931 176.600 0.004 0.000 0.882 236 E CA -0.398 56.004 56.400 0.004 0.000 0.769 236 E CB 1.136 30.837 29.700 0.001 0.000 1.185 236 E HN 0.623 nan 8.360 nan 0.000 0.415 237 I N 3.007 123.580 120.570 0.004 0.000 2.436 237 I HA 0.511 4.682 4.170 0.001 0.000 0.289 237 I C -0.510 175.607 176.117 0.000 0.000 1.010 237 I CA -0.935 60.366 61.300 0.002 0.000 1.098 237 I CB 1.994 39.996 38.000 0.003 0.000 1.266 237 I HN 0.536 nan 8.210 nan 0.000 0.434 238 A N 5.047 127.866 122.820 -0.002 0.000 2.328 238 A HA 0.879 5.200 4.320 0.001 0.000 0.318 238 A C 0.247 177.829 177.584 -0.004 0.000 1.347 238 A CA 0.135 52.170 52.037 -0.002 0.000 0.842 238 A CB 0.453 19.451 19.000 -0.003 0.000 1.148 238 A HN 1.093 nan 8.150 nan 0.000 0.499 239 G N 0.431 109.229 108.800 -0.003 0.000 2.255 239 G HA2 0.107 4.067 3.960 0.001 0.000 0.216 239 G HA3 0.107 4.067 3.960 0.001 0.000 0.216 239 G C 0.329 175.226 174.900 -0.004 0.000 1.307 239 G CA 0.025 45.122 45.100 -0.004 0.000 1.162 239 G HN 0.920 nan 8.290 nan 0.000 0.494 240 S N 0.856 116.552 115.700 -0.005 0.000 2.568 240 S HA 0.491 4.961 4.470 0.001 0.000 0.232 240 S C 1.150 175.745 174.600 -0.007 0.000 0.975 240 S CA 0.651 58.848 58.200 -0.005 0.000 0.949 240 S CB 0.357 63.554 63.200 -0.005 0.000 0.829 240 S HN 1.290 nan 8.310 nan 0.000 0.479 241 G N 1.514 110.308 108.800 -0.009 0.000 2.699 241 G HA2 0.397 4.358 3.960 0.001 0.000 0.246 241 G HA3 0.397 4.358 3.960 0.001 0.000 0.246 241 G C -0.398 174.495 174.900 -0.011 0.000 1.219 241 G CA -0.105 44.987 45.100 -0.015 0.000 0.866 241 G HN 0.343 nan 8.290 nan 0.000 0.572 242 S N -1.736 113.954 115.700 -0.017 0.000 2.548 242 S HA 0.571 5.042 4.470 0.001 0.000 0.286 242 S C -0.860 173.733 174.600 -0.011 0.000 1.098 242 S CA -0.549 57.646 58.200 -0.009 0.000 0.930 242 S CB 2.282 65.476 63.200 -0.011 0.000 1.070 242 S HN 0.513 nan 8.310 nan 0.000 0.480 243 V N 2.988 122.914 119.914 0.019 0.000 2.398 243 V HA 0.384 4.504 4.120 0.001 0.000 0.282 243 V C -0.649 175.508 176.094 0.105 0.000 1.014 243 V CA -0.617 61.708 62.300 0.043 0.000 0.838 243 V CB 1.289 33.149 31.823 0.062 0.000 1.018 243 V HN 0.734 nan 8.190 nan 0.000 0.432 244 K N 4.921 125.369 120.400 0.079 0.000 2.206 244 K HA 0.697 5.018 4.320 0.001 0.000 0.264 244 K C -1.285 175.463 176.600 0.246 0.000 0.967 244 K CA -0.688 55.669 56.287 0.116 0.000 0.844 244 K CB 2.169 34.751 32.500 0.136 0.000 1.099 244 K HN 0.723 nan 8.250 nan 0.000 0.441 245 Y N -0.509 119.879 120.300 0.147 0.000 2.457 245 Y HA 0.497 5.048 4.550 0.001 0.000 0.343 245 Y C -0.712 175.224 175.900 0.061 0.000 0.994 245 Y CA -1.294 56.895 58.100 0.148 0.000 1.031 245 Y CB 1.164 39.645 38.460 0.036 0.000 1.246 245 Y HN 0.265 nan 8.280 nan 0.000 0.449 246 K N 2.158 122.645 120.400 0.144 0.000 2.109 246 K HA 0.780 5.101 4.320 0.001 0.000 0.243 246 K C 0.004 176.289 176.600 -0.526 0.000 1.006 246 K CA -0.323 55.837 56.287 -0.212 0.000 0.917 246 K CB 1.225 33.614 32.500 -0.185 0.000 1.081 246 K HN 1.201 nan 8.250 nan 0.000 0.468 247 G N 0.668 109.003 108.800 -0.776 0.000 2.566 247 G HA2 -0.157 3.804 3.960 0.001 0.000 0.599 247 G HA3 -0.157 3.804 3.960 0.001 0.000 0.599 247 G C -1.460 173.315 174.900 -0.208 0.000 1.292 247 G CA -0.574 44.059 45.100 -0.778 0.000 0.922 247 G HN 0.627 nan 8.290 nan 0.000 0.514 248 D N 1.084 121.425 120.400 -0.098 0.000 2.613 248 D HA 0.470 5.110 4.640 0.001 0.000 0.312 248 D C -1.890 174.417 176.300 0.013 0.000 1.202 248 D CA -0.961 53.037 54.000 -0.003 0.000 0.825 248 D CB 0.802 41.605 40.800 0.004 0.000 1.113 248 D HN 0.374 nan 8.370 nan 0.000 0.502 249 P HA 0.112 nan 4.420 nan 0.000 0.271 249 P C 0.319 177.615 177.300 -0.007 0.000 1.218 249 P CA -0.037 63.050 63.100 -0.023 0.000 0.780 249 P CB 1.210 32.846 31.700 -0.107 0.000 0.901 250 Q N 0.085 119.881 119.800 -0.008 0.000 2.408 250 Q HA 0.044 4.384 4.340 0.001 0.000 0.205 250 Q C 0.037 176.032 176.000 -0.009 0.000 0.919 250 Q CA 0.587 56.390 55.803 -0.001 0.000 0.932 250 Q CB 0.432 29.172 28.738 0.004 0.000 1.058 250 Q HN 0.484 nan 8.270 nan 0.000 0.517 251 D N 0.401 120.786 120.400 -0.025 0.000 2.575 251 D HA 0.327 4.968 4.640 0.001 0.000 0.250 251 D C -1.380 174.887 176.300 -0.055 0.000 1.279 251 D CA -0.403 53.579 54.000 -0.029 0.000 0.925 251 D CB 0.889 41.675 40.800 -0.024 0.000 1.261 251 D HN -0.008 nan 8.370 nan 0.000 0.567 252 I N 2.691 123.234 120.570 -0.045 0.000 2.447 252 I HA 0.292 4.462 4.170 0.001 0.000 0.287 252 I C -0.282 175.814 176.117 -0.037 0.000 1.023 252 I CA -0.639 60.621 61.300 -0.066 0.000 1.083 252 I CB 2.060 40.033 38.000 -0.045 0.000 1.245 252 I HN 0.101 nan 8.210 nan 0.000 0.434 253 Q N 6.411 126.184 119.800 -0.044 0.000 2.327 253 Q HA 0.511 4.851 4.340 0.001 0.000 0.270 253 Q C -1.195 174.795 176.000 -0.017 0.000 1.022 253 Q CA -0.815 54.974 55.803 -0.023 0.000 0.773 253 Q CB 2.872 31.597 28.738 -0.022 0.000 1.251 253 Q HN 0.515 nan 8.270 nan 0.000 0.457 254 K N 1.770 122.169 120.400 -0.001 0.000 2.221 254 K HA 0.630 4.950 4.320 0.001 0.000 0.243 254 K C -0.780 175.824 176.600 0.007 0.000 0.968 254 K CA -0.928 55.365 56.287 0.009 0.000 0.846 254 K CB 2.002 34.517 32.500 0.026 0.000 1.141 254 K HN 0.241 nan 8.250 nan 0.000 0.434 255 K N 1.611 122.016 120.400 0.008 0.000 2.635 255 K HA 0.262 4.582 4.320 0.001 0.000 0.266 255 K C -1.768 174.836 176.600 0.007 0.000 1.033 255 K CA -0.378 55.912 56.287 0.006 0.000 0.919 255 K CB 1.283 33.784 32.500 0.002 0.000 1.289 255 K HN 0.425 nan 8.250 nan 0.000 0.463 259 S N -0.034 115.666 115.700 -0.000 0.000 2.577 259 S HA 0.364 4.835 4.470 0.001 0.000 0.219 259 S C 1.187 175.787 174.600 0.001 0.000 0.962 259 S CA 0.352 58.552 58.200 0.000 0.000 0.921 259 S CB 0.145 63.345 63.200 -0.001 0.000 0.789 259 S HN 1.040 nan 8.310 nan 0.000 0.497 260 G N 1.790 110.591 108.800 0.001 0.000 2.614 260 G HA2 0.348 4.309 3.960 0.001 0.000 0.239 260 G HA3 0.348 4.309 3.960 0.001 0.000 0.239 260 G C -0.513 174.391 174.900 0.007 0.000 1.240 260 G CA -0.216 44.886 45.100 0.003 0.000 0.842 260 G HN 0.259 nan 8.290 nan 0.000 0.584 261 K N -0.161 120.245 120.400 0.010 0.000 2.375 261 K HA 0.617 4.937 4.320 0.001 0.000 0.249 261 K C -0.511 176.108 176.600 0.032 0.000 0.942 261 K CA -0.670 55.628 56.287 0.017 0.000 0.806 261 K CB 2.329 34.835 32.500 0.011 0.000 1.227 261 K HN 0.505 nan 8.250 nan 0.000 0.430 262 I N 2.678 123.278 120.570 0.050 0.000 2.521 262 I HA 0.274 4.444 4.170 0.001 0.000 0.277 262 I C -0.139 176.047 176.117 0.116 0.000 1.054 262 I CA -0.469 60.890 61.300 0.098 0.000 1.117 262 I CB 1.237 39.298 38.000 0.102 0.000 1.217 262 I HN 0.798 nan 8.210 nan 0.000 0.469 263 E N 5.277 125.514 120.200 0.061 0.000 2.336 263 E HA 0.511 4.862 4.350 0.001 0.000 0.267 263 E C -1.170 175.191 176.600 -0.398 0.000 0.906 263 E CA -1.244 55.114 56.400 -0.069 0.000 0.781 263 E CB 2.673 32.334 29.700 -0.066 0.000 1.261 263 E HN 0.273 nan 8.360 nan 0.000 0.436 264 K N 1.475 121.534 120.400 -0.569 0.000 2.205 264 K HA 0.291 4.612 4.320 0.001 0.000 0.279 264 K C -1.146 175.178 176.600 -0.460 0.000 1.027 264 K CA -0.622 55.093 56.287 -0.953 0.000 0.932 264 K CB 1.296 33.409 32.500 -0.646 0.000 1.032 264 K HN 0.406 nan 8.250 nan 0.000 0.466 265 V N 3.359 123.029 119.914 -0.406 0.000 2.311 265 V HA 0.253 4.373 4.120 0.001 0.000 0.275 265 V C 0.602 176.565 176.094 -0.218 0.000 1.022 265 V CA -0.350 61.812 62.300 -0.230 0.000 0.830 265 V CB 0.460 32.181 31.823 -0.170 0.000 1.012 265 V HN 0.990 nan 8.190 nan 0.000 0.452 266 E N 0.000 120.102 120.200 -0.164 0.000 2.725 266 E HA 0.000 4.351 4.350 0.001 0.000 0.291 266 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 266 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440