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 1i3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHFTEEDKAT ITSLWGKVNV EDAGGETLGR LLVVYPWTQR FFDSFGNLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVLTS LGDAIKHLDD LKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VTVLAIHFGK EFTPEVQASW QKMVTAVASA LSSRYH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.864 174.900 -0.059 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 2 H N -0.610 118.292 119.070 -0.279 0.000 3.099 2 H HA 0.632 5.189 4.556 0.002 0.000 0.342 2 H C -1.854 173.304 175.328 -0.282 0.000 1.054 2 H CA -0.874 55.061 56.048 -0.189 0.000 1.328 2 H CB 0.939 30.642 29.762 -0.097 0.000 1.876 2 H HN 0.392 nan 8.280 nan 0.000 0.495 3 F N 3.215 122.821 119.950 -0.573 0.000 2.394 3 F HA 0.346 4.874 4.527 0.002 0.000 0.340 3 F C 1.193 176.496 175.800 -0.828 0.000 1.105 3 F CA -0.097 57.593 58.000 -0.517 0.000 1.124 3 F CB 1.609 40.425 39.000 -0.306 0.000 1.145 3 F HN 0.623 nan 8.300 nan 0.000 0.505 4 T N -1.127 113.225 114.554 -0.336 0.000 2.816 4 T HA 0.148 4.499 4.350 0.002 0.000 0.282 4 T C 0.990 175.645 174.700 -0.075 0.000 0.993 4 T CA -0.759 61.239 62.100 -0.170 0.000 0.994 4 T CB 0.996 69.842 68.868 -0.037 0.000 1.025 4 T HN 0.536 nan 8.240 nan 0.000 0.529 5 E N 0.063 120.255 120.200 -0.013 0.000 2.204 5 E HA -0.116 4.235 4.350 0.002 0.000 0.194 5 E C 1.903 178.485 176.600 -0.030 0.000 0.989 5 E CA 0.951 57.339 56.400 -0.019 0.000 0.824 5 E CB -0.205 29.496 29.700 0.002 0.000 0.756 5 E HN 0.926 nan 8.360 nan 0.000 0.477 6 E N 0.951 121.139 120.200 -0.019 0.000 2.106 6 E HA -0.185 4.166 4.350 0.002 0.000 0.192 6 E C 1.218 177.796 176.600 -0.037 0.000 0.984 6 E CA 0.979 57.367 56.400 -0.020 0.000 0.806 6 E CB 0.171 29.864 29.700 -0.011 0.000 0.750 6 E HN 0.058 nan 8.360 nan 0.000 0.458 7 D N 0.896 121.273 120.400 -0.038 0.000 2.104 7 D HA -0.164 4.477 4.640 0.002 0.000 0.194 7 D C 1.885 178.105 176.300 -0.134 0.000 0.994 7 D CA 1.196 55.169 54.000 -0.045 0.000 0.830 7 D CB -0.086 40.759 40.800 0.075 0.000 0.959 7 D HN 0.210 nan 8.370 nan 0.000 0.452 8 K N 0.703 121.020 120.400 -0.138 0.000 2.009 8 K HA -0.103 4.219 4.320 0.002 0.000 0.210 8 K C 2.216 178.727 176.600 -0.147 0.000 1.049 8 K CA 1.317 57.476 56.287 -0.215 0.000 0.929 8 K CB -0.194 32.201 32.500 -0.175 0.000 0.714 8 K HN 0.027 nan 8.250 nan 0.000 0.440 9 A N 1.035 123.806 122.820 -0.081 0.000 1.908 9 A HA -0.188 4.133 4.320 0.002 0.000 0.218 9 A C 2.289 179.864 177.584 -0.015 0.000 1.181 9 A CA 2.205 54.219 52.037 -0.040 0.000 0.627 9 A CB -1.049 17.938 19.000 -0.021 0.000 0.818 9 A HN 0.292 nan 8.150 nan 0.000 0.445 10 T N 0.111 114.652 114.554 -0.021 0.000 2.708 10 T HA -0.072 4.279 4.350 0.002 0.000 0.266 10 T C 1.815 176.580 174.700 0.109 0.000 1.037 10 T CA 1.488 63.612 62.100 0.040 0.000 1.146 10 T CB -0.364 68.517 68.868 0.023 0.000 0.865 10 T HN 0.421 nan 8.240 nan 0.000 0.435 11 I N 0.896 121.400 120.570 -0.111 0.000 2.163 11 I HA -0.181 3.990 4.170 0.002 0.000 0.240 11 I C 2.745 178.930 176.117 0.113 0.000 1.081 11 I CA 1.188 62.338 61.300 -0.249 0.000 1.353 11 I CB -0.610 36.980 38.000 -0.683 0.000 1.054 11 I HN 0.243 nan 8.210 nan 0.000 0.407 12 T N -0.395 114.165 114.554 0.009 0.000 2.684 12 T HA -0.214 4.137 4.350 0.002 0.000 0.267 12 T C 2.105 176.919 174.700 0.190 0.000 1.036 12 T CA 1.958 64.117 62.100 0.098 0.000 1.148 12 T CB -0.276 68.593 68.868 0.002 0.000 0.863 12 T HN 0.305 nan 8.240 nan 0.000 0.436 13 S N 0.542 116.323 115.700 0.136 0.000 2.355 13 S HA -0.046 4.425 4.470 0.002 0.000 0.222 13 S C 2.006 176.688 174.600 0.138 0.000 1.031 13 S CA 0.843 59.113 58.200 0.116 0.000 0.993 13 S CB -0.454 62.788 63.200 0.069 0.000 0.859 13 S HN 0.302 nan 8.310 nan 0.000 0.453 14 L N 1.268 122.602 121.223 0.186 0.000 2.056 14 L HA 0.040 4.382 4.340 0.002 0.000 0.207 14 L C 2.140 179.120 176.870 0.183 0.000 1.078 14 L CA 1.755 56.616 54.840 0.035 0.000 0.749 14 L CB -0.641 41.434 42.059 0.026 0.000 0.901 14 L HN 0.598 nan 8.230 nan 0.000 0.433 15 W N 0.200 121.651 121.300 0.251 0.000 2.374 15 W HA -0.143 4.518 4.660 0.002 0.000 0.288 15 W C 1.877 178.490 176.519 0.157 0.000 1.218 15 W CA 1.182 58.669 57.345 0.237 0.000 1.245 15 W CB -0.306 29.338 29.460 0.307 0.000 1.126 15 W HN 0.370 nan 8.180 nan 0.000 0.545 16 G N 0.657 109.551 108.800 0.156 0.000 2.498 16 G HA2 -0.264 3.697 3.960 0.002 0.000 0.219 16 G HA3 -0.264 3.697 3.960 0.002 0.000 0.219 16 G C 1.427 176.318 174.900 -0.015 0.000 1.119 16 G CA 0.592 45.718 45.100 0.042 0.000 0.766 16 G HN 0.274 nan 8.290 nan 0.000 0.552 17 K N -0.338 120.087 120.400 0.041 0.000 2.358 17 K HA 0.241 4.562 4.320 0.002 0.000 0.197 17 K C -0.028 176.607 176.600 0.059 0.000 1.025 17 K CA -0.285 56.072 56.287 0.116 0.000 1.104 17 K CB 1.264 33.964 32.500 0.332 0.000 0.855 17 K HN 0.106 nan 8.250 nan 0.000 0.531 18 V N 2.706 122.550 119.914 -0.116 0.000 2.498 18 V HA 0.045 4.166 4.120 0.002 0.000 0.279 18 V C 0.106 175.982 176.094 -0.364 0.000 1.048 18 V CA -0.763 61.352 62.300 -0.308 0.000 0.967 18 V CB 1.075 32.456 31.823 -0.735 0.000 0.988 18 V HN 0.216 nan 8.190 nan 0.000 0.473 19 N N 4.468 123.019 118.700 -0.248 0.000 2.558 19 N HA 0.145 4.886 4.740 0.002 0.000 0.233 19 N C 0.728 176.132 175.510 -0.177 0.000 1.038 19 N CA -0.096 52.851 53.050 -0.173 0.000 0.934 19 N CB 1.499 39.924 38.487 -0.103 0.000 1.175 19 N HN 0.381 nan 8.380 nan 0.000 0.512 20 V N 2.797 122.595 119.914 -0.194 0.000 2.469 20 V HA -0.190 3.931 4.120 0.002 0.000 0.251 20 V C 1.943 178.011 176.094 -0.044 0.000 1.064 20 V CA 1.469 63.703 62.300 -0.109 0.000 1.066 20 V CB -0.268 31.540 31.823 -0.024 0.000 0.667 20 V HN 0.595 nan 8.190 nan 0.000 0.461 21 E N 0.002 120.177 120.200 -0.041 0.000 2.204 21 E HA -0.182 4.169 4.350 0.002 0.000 0.195 21 E C 1.819 178.409 176.600 -0.018 0.000 0.990 21 E CA 1.235 57.622 56.400 -0.020 0.000 0.821 21 E CB -0.231 29.454 29.700 -0.024 0.000 0.750 21 E HN 0.672 nan 8.360 nan 0.000 0.477 22 D N 0.315 120.701 120.400 -0.023 0.000 2.202 22 D HA 0.040 4.681 4.640 0.002 0.000 0.214 22 D C 1.912 178.220 176.300 0.014 0.000 0.967 22 D CA 1.114 55.116 54.000 0.003 0.000 0.871 22 D CB -0.209 40.604 40.800 0.023 0.000 1.020 22 D HN 0.090 nan 8.370 nan 0.000 0.474 23 A N 1.388 124.191 122.820 -0.028 0.000 1.940 23 A HA -0.079 4.242 4.320 0.002 0.000 0.219 23 A C 2.283 179.846 177.584 -0.035 0.000 1.176 23 A CA 2.227 54.208 52.037 -0.094 0.000 0.631 23 A CB -1.159 17.710 19.000 -0.218 0.000 0.814 23 A HN 0.291 nan 8.150 nan 0.000 0.446 24 G N -0.415 108.385 108.800 -0.000 0.000 2.511 24 G HA2 -0.042 3.919 3.960 0.002 0.000 0.216 24 G HA3 -0.042 3.919 3.960 0.002 0.000 0.216 24 G C 1.592 176.509 174.900 0.028 0.000 1.218 24 G CA 1.295 46.414 45.100 0.032 0.000 0.788 24 G HN 0.752 nan 8.290 nan 0.000 0.560 25 G N 0.411 109.224 108.800 0.022 0.000 2.432 25 G HA2 -0.098 3.863 3.960 0.002 0.000 0.219 25 G HA3 -0.098 3.863 3.960 0.002 0.000 0.219 25 G C 1.651 176.559 174.900 0.014 0.000 1.135 25 G CA 1.145 46.259 45.100 0.022 0.000 0.767 25 G HN 0.560 nan 8.290 nan 0.000 0.550 26 E N -0.191 120.016 120.200 0.011 0.000 2.150 26 E HA -0.063 4.288 4.350 0.002 0.000 0.193 26 E C 2.649 179.249 176.600 -0.000 0.000 0.985 26 E CA 1.312 57.717 56.400 0.009 0.000 0.814 26 E CB -0.097 29.620 29.700 0.030 0.000 0.752 26 E HN 0.332 nan 8.360 nan 0.000 0.466 27 T N 1.384 115.938 114.554 -0.001 0.000 2.809 27 T HA -0.080 4.271 4.350 0.002 0.000 0.260 27 T C 1.808 176.524 174.700 0.027 0.000 1.039 27 T CA 0.578 62.685 62.100 0.012 0.000 1.141 27 T CB -0.159 68.726 68.868 0.029 0.000 0.869 27 T HN 0.025 nan 8.240 nan 0.000 0.437 28 L N 1.584 122.824 121.223 0.029 0.000 2.056 28 L HA 0.177 4.518 4.340 0.002 0.000 0.207 28 L C 2.505 179.359 176.870 -0.027 0.000 1.078 28 L CA 1.950 56.795 54.840 0.009 0.000 0.749 28 L CB -1.211 40.857 42.059 0.015 0.000 0.901 28 L HN 0.282 nan 8.230 nan 0.000 0.433 29 G N -0.830 107.961 108.800 -0.015 0.000 2.418 29 G HA2 -0.327 3.634 3.960 0.002 0.000 0.217 29 G HA3 -0.327 3.634 3.960 0.002 0.000 0.217 29 G C 1.830 176.711 174.900 -0.033 0.000 1.158 29 G CA 0.807 45.893 45.100 -0.024 0.000 0.771 29 G HN 0.410 nan 8.290 nan 0.000 0.545 30 R N -0.409 120.077 120.500 -0.023 0.000 2.096 30 R HA -0.006 4.335 4.340 0.002 0.000 0.235 30 R C 2.486 178.758 176.300 -0.047 0.000 1.127 30 R CA 1.305 57.382 56.100 -0.039 0.000 0.968 30 R CB -0.361 29.926 30.300 -0.021 0.000 0.861 30 R HN 0.372 nan 8.270 nan 0.000 0.440 31 L N 0.860 122.087 121.223 0.006 0.000 2.046 31 L HA -0.139 4.202 4.340 0.002 0.000 0.208 31 L C 1.863 178.725 176.870 -0.014 0.000 1.077 31 L CA 1.702 56.583 54.840 0.068 0.000 0.747 31 L CB -0.268 41.845 42.059 0.089 0.000 0.896 31 L HN 0.217 nan 8.230 nan 0.000 0.432 32 L N -1.674 119.522 121.223 -0.045 0.000 2.201 32 L HA -0.145 4.196 4.340 0.002 0.000 0.212 32 L C 2.262 179.076 176.870 -0.094 0.000 1.105 32 L CA 0.592 55.395 54.840 -0.061 0.000 0.775 32 L CB -0.497 41.527 42.059 -0.058 0.000 0.913 32 L HN 0.160 nan 8.230 nan 0.000 0.440 33 V N -1.234 118.616 119.914 -0.106 0.000 2.331 33 V HA -0.144 3.977 4.120 0.002 0.000 0.242 33 V C 2.274 178.243 176.094 -0.207 0.000 1.034 33 V CA 1.110 63.337 62.300 -0.122 0.000 1.027 33 V CB 0.098 31.863 31.823 -0.097 0.000 0.667 33 V HN 0.137 nan 8.190 nan 0.000 0.457 34 V N -1.358 118.368 119.914 -0.314 0.000 2.548 34 V HA -0.118 4.004 4.120 0.002 0.000 0.249 34 V C 0.751 176.349 176.094 -0.827 0.000 1.055 34 V CA 1.352 63.315 62.300 -0.562 0.000 1.065 34 V CB -0.588 30.773 31.823 -0.771 0.000 0.681 34 V HN 0.620 nan 8.190 nan 0.000 0.462 35 Y N 0.272 120.312 120.300 -0.433 0.000 2.658 35 Y HA 0.369 4.920 4.550 0.002 0.000 0.362 35 Y C -1.528 173.754 175.900 -1.030 0.000 1.017 35 Y CA -2.910 54.563 58.100 -1.045 0.000 1.134 35 Y CB 0.425 38.288 38.460 -0.995 0.000 1.144 35 Y HN 0.118 nan 8.280 nan 0.000 0.655 36 P HA -0.214 nan 4.420 nan 0.000 0.218 36 P C 1.076 178.355 177.300 -0.035 0.000 1.146 36 P CA 1.778 64.782 63.100 -0.161 0.000 0.813 36 P CB -0.014 31.674 31.700 -0.021 0.000 0.778 37 W N 1.179 122.551 121.300 0.121 0.000 2.421 37 W HA -0.076 4.585 4.660 0.002 0.000 0.270 37 W C 1.706 178.308 176.519 0.137 0.000 1.233 37 W CA 1.512 58.911 57.345 0.090 0.000 1.226 37 W CB -2.520 26.985 29.460 0.075 0.000 1.121 37 W HN -0.051 nan 8.180 nan 0.000 0.579 38 T N -1.551 112.996 114.554 -0.012 0.000 3.051 38 T HA -0.180 4.171 4.350 0.002 0.000 0.269 38 T C 1.492 176.404 174.700 0.353 0.000 1.127 38 T CA 1.486 63.754 62.100 0.280 0.000 1.107 38 T CB -0.520 68.427 68.868 0.132 0.000 0.898 38 T HN 0.467 nan 8.240 nan 0.000 0.517 39 Q N 1.046 120.955 119.800 0.183 0.000 2.291 39 Q HA -0.060 4.281 4.340 0.002 0.000 0.205 39 Q C 2.529 178.595 176.000 0.110 0.000 0.970 39 Q CA 1.021 56.936 55.803 0.186 0.000 0.876 39 Q CB -0.255 28.536 28.738 0.088 0.000 0.935 39 Q HN 0.758 nan 8.270 nan 0.000 0.455 40 R N -0.344 120.157 120.500 0.002 0.000 2.241 40 R HA -0.103 4.238 4.340 0.002 0.000 0.224 40 R C 0.902 176.981 176.300 -0.368 0.000 1.101 40 R CA 1.113 57.103 56.100 -0.183 0.000 0.995 40 R CB -0.278 29.849 30.300 -0.287 0.000 0.870 40 R HN 0.166 nan 8.270 nan 0.000 0.463 41 F N -0.095 119.729 119.950 -0.211 0.000 2.789 41 F HA 0.208 4.736 4.527 0.002 0.000 0.300 41 F C 0.285 175.521 175.800 -0.941 0.000 1.132 41 F CA 0.237 57.901 58.000 -0.559 0.000 1.404 41 F CB 0.363 38.915 39.000 -0.746 0.000 1.114 41 F HN -0.107 nan 8.300 nan 0.000 0.584 42 F N -0.847 119.008 119.950 -0.159 0.000 2.761 42 F HA 0.252 4.781 4.527 0.002 0.000 0.367 42 F C 0.942 176.634 175.800 -0.180 0.000 1.386 42 F CA -0.847 56.882 58.000 -0.452 0.000 1.177 42 F CB -0.280 38.227 39.000 -0.822 0.000 1.092 42 F HN -0.213 nan 8.300 nan 0.000 0.517 43 D N -0.027 120.372 120.400 -0.001 0.000 2.219 43 D HA -0.144 4.497 4.640 0.002 0.000 0.205 43 D C 2.307 178.688 176.300 0.136 0.000 0.970 43 D CA 1.564 55.602 54.000 0.062 0.000 0.851 43 D CB 0.077 40.883 40.800 0.009 0.000 0.943 43 D HN 0.314 nan 8.370 nan 0.000 0.488 44 S N -0.588 115.231 115.700 0.198 0.000 2.561 44 S HA -0.069 4.402 4.470 0.002 0.000 0.225 44 S C 1.454 176.291 174.600 0.395 0.000 0.977 44 S CA -0.007 58.349 58.200 0.260 0.000 0.926 44 S CB -0.469 62.870 63.200 0.232 0.000 0.769 44 S HN 0.011 nan 8.310 nan 0.000 0.533 45 F N 2.823 122.833 119.950 0.099 0.000 2.802 45 F HA 0.387 4.915 4.527 0.002 0.000 0.300 45 F C 1.932 177.764 175.800 0.052 0.000 1.168 45 F CA -0.359 57.691 58.000 0.083 0.000 1.433 45 F CB -0.723 38.335 39.000 0.097 0.000 1.115 45 F HN 0.509 nan 8.300 nan 0.000 0.582 46 G N 0.353 109.287 108.800 0.222 0.000 2.503 46 G HA2 -0.286 3.675 3.960 0.002 0.000 0.235 46 G HA3 -0.286 3.675 3.960 0.002 0.000 0.235 46 G C -0.264 174.701 174.900 0.108 0.000 1.179 46 G CA -0.372 44.800 45.100 0.120 0.000 0.944 46 G HN 0.282 nan 8.290 nan 0.000 0.580 47 N N 1.336 120.083 118.700 0.078 0.000 2.420 47 N HA 0.465 5.206 4.740 0.002 0.000 0.262 47 N C 0.689 176.239 175.510 0.066 0.000 1.144 47 N CA 0.084 53.170 53.050 0.061 0.000 0.952 47 N CB 0.190 38.701 38.487 0.040 0.000 1.081 47 N HN 0.569 nan 8.380 nan 0.000 0.480 48 L N 2.204 123.464 121.223 0.061 0.000 3.358 48 L HA 0.137 4.478 4.340 0.002 0.000 0.301 48 L C 1.353 178.244 176.870 0.034 0.000 1.276 48 L CA -0.110 54.761 54.840 0.053 0.000 1.028 48 L CB 0.175 42.274 42.059 0.065 0.000 1.421 48 L HN 0.504 nan 8.230 nan 0.000 0.604 49 S N -1.309 114.408 115.700 0.030 0.000 2.561 49 S HA 0.077 4.548 4.470 0.002 0.000 0.225 49 S C 0.744 175.352 174.600 0.014 0.000 0.977 49 S CA 0.244 58.458 58.200 0.022 0.000 0.926 49 S CB -0.084 63.129 63.200 0.022 0.000 0.769 49 S HN 0.430 nan 8.310 nan 0.000 0.533 50 S N -1.323 114.383 115.700 0.010 0.000 2.570 50 S HA 0.794 5.265 4.470 0.002 0.000 0.270 50 S C 0.655 175.253 174.600 -0.003 0.000 1.149 50 S CA -0.462 57.739 58.200 0.002 0.000 0.837 50 S CB 1.035 64.237 63.200 0.002 0.000 1.124 50 S HN 0.350 nan 8.310 nan 0.000 0.465 51 A N 2.009 124.822 122.820 -0.011 0.000 1.902 51 A HA -0.023 4.298 4.320 0.002 0.000 0.217 51 A C 2.337 179.914 177.584 -0.012 0.000 1.181 51 A CA 2.376 54.403 52.037 -0.017 0.000 0.623 51 A CB -1.604 17.381 19.000 -0.025 0.000 0.818 51 A HN 1.656 nan 8.150 nan 0.000 0.443 52 S N 0.151 115.846 115.700 -0.009 0.000 2.383 52 S HA 0.056 4.527 4.470 0.002 0.000 0.227 52 S C 2.094 176.693 174.600 -0.001 0.000 1.026 52 S CA 1.275 59.470 58.200 -0.007 0.000 0.981 52 S CB -0.688 62.508 63.200 -0.006 0.000 0.818 52 S HN 0.893 nan 8.310 nan 0.000 0.472 53 A N 2.045 124.867 122.820 0.003 0.000 1.902 53 A HA 0.084 4.405 4.320 0.002 0.000 0.217 53 A C 2.227 179.821 177.584 0.016 0.000 1.181 53 A CA 1.456 53.500 52.037 0.011 0.000 0.623 53 A CB -0.820 18.190 19.000 0.017 0.000 0.818 53 A HN 0.572 nan 8.150 nan 0.000 0.443 54 I N -0.649 119.928 120.570 0.012 0.000 2.163 54 I HA -0.249 3.923 4.170 0.002 0.000 0.240 54 I C 2.351 178.473 176.117 0.010 0.000 1.081 54 I CA 1.193 62.502 61.300 0.014 0.000 1.353 54 I CB -0.289 37.711 38.000 -0.001 0.000 1.054 54 I HN 0.243 nan 8.210 nan 0.000 0.407 55 M N 0.082 119.681 119.600 -0.001 0.000 2.460 55 M HA -0.022 4.459 4.480 0.002 0.000 0.263 55 M C 1.968 178.267 176.300 -0.001 0.000 1.071 55 M CA 1.120 56.418 55.300 -0.003 0.000 1.096 55 M CB -1.490 31.104 32.600 -0.011 0.000 1.408 55 M HN 0.291 nan 8.290 nan 0.000 0.463 56 G N -0.184 108.617 108.800 0.002 0.000 3.126 56 G HA2 -0.039 3.922 3.960 0.002 0.000 0.224 56 G HA3 -0.039 3.922 3.960 0.002 0.000 0.224 56 G C 0.504 175.406 174.900 0.004 0.000 1.142 56 G CA -0.302 44.798 45.100 0.000 0.000 0.759 56 G HN 0.372 nan 8.290 nan 0.000 0.550 57 N N 1.596 120.304 118.700 0.014 0.000 2.452 57 N HA 0.102 4.843 4.740 0.002 0.000 0.266 57 N C -1.208 174.304 175.510 0.003 0.000 1.175 57 N CA -1.439 51.623 53.050 0.019 0.000 0.945 57 N CB 2.260 40.778 38.487 0.052 0.000 1.063 57 N HN -0.035 nan 8.380 nan 0.000 0.472 58 P HA -0.084 nan 4.420 nan 0.000 0.221 58 P C 0.608 177.866 177.300 -0.070 0.000 1.150 58 P CA 1.181 64.261 63.100 -0.033 0.000 0.800 58 P CB 0.535 32.214 31.700 -0.036 0.000 0.787 59 K N -0.275 120.048 120.400 -0.129 0.000 2.062 59 K HA -0.011 4.311 4.320 0.002 0.000 0.205 59 K C 2.154 178.623 176.600 -0.219 0.000 1.051 59 K CA 0.826 56.912 56.287 -0.335 0.000 0.941 59 K CB -0.602 31.505 32.500 -0.656 0.000 0.719 59 K HN -0.037 nan 8.250 nan 0.000 0.440 60 V N 2.179 122.108 119.914 0.025 0.000 2.343 60 V HA -0.271 3.850 4.120 0.002 0.000 0.247 60 V C 2.073 178.228 176.094 0.101 0.000 1.051 60 V CA 1.770 64.173 62.300 0.171 0.000 1.036 60 V CB -0.349 31.541 31.823 0.111 0.000 0.654 60 V HN 0.295 nan 8.190 nan 0.000 0.451 61 K N 0.041 120.465 120.400 0.040 0.000 2.057 61 K HA -0.082 4.239 4.320 0.002 0.000 0.206 61 K C 2.311 178.930 176.600 0.032 0.000 1.050 61 K CA 1.400 57.704 56.287 0.029 0.000 0.935 61 K CB -0.400 32.104 32.500 0.007 0.000 0.715 61 K HN 0.466 nan 8.250 nan 0.000 0.439 62 A N 0.821 123.651 122.820 0.015 0.000 1.902 62 A HA -0.215 4.106 4.320 0.002 0.000 0.217 62 A C 1.934 179.555 177.584 0.061 0.000 1.181 62 A CA 1.747 53.793 52.037 0.015 0.000 0.623 62 A CB -0.668 18.318 19.000 -0.022 0.000 0.818 62 A HN 0.354 nan 8.150 nan 0.000 0.443 63 H N -0.621 118.471 119.070 0.037 0.000 2.428 63 H HA 0.084 4.641 4.556 0.002 0.000 0.296 63 H C 2.116 177.526 175.328 0.138 0.000 1.062 63 H CA 1.424 57.558 56.048 0.143 0.000 1.350 63 H CB -0.381 29.597 29.762 0.359 0.000 1.403 63 H HN 0.348 nan 8.280 nan 0.000 0.533 64 G N 0.355 109.202 108.800 0.079 0.000 2.432 64 G HA2 -0.294 3.667 3.960 0.002 0.000 0.219 64 G HA3 -0.294 3.667 3.960 0.002 0.000 0.219 64 G C 1.675 176.583 174.900 0.013 0.000 1.135 64 G CA 0.731 45.854 45.100 0.038 0.000 0.767 64 G HN 0.443 nan 8.290 nan 0.000 0.550 65 K N 0.670 121.078 120.400 0.013 0.000 2.097 65 K HA -0.076 4.245 4.320 0.002 0.000 0.206 65 K C 2.400 179.013 176.600 0.021 0.000 1.049 65 K CA 1.293 57.596 56.287 0.025 0.000 0.933 65 K CB -0.158 32.354 32.500 0.020 0.000 0.717 65 K HN 0.234 nan 8.250 nan 0.000 0.442 66 K N 0.281 120.657 120.400 -0.041 0.000 2.026 66 K HA -0.109 4.213 4.320 0.002 0.000 0.208 66 K C 2.075 178.658 176.600 -0.028 0.000 1.048 66 K CA 1.544 57.802 56.287 -0.050 0.000 0.929 66 K CB -0.208 32.223 32.500 -0.116 0.000 0.713 66 K HN -0.037 nan 8.250 nan 0.000 0.439 67 V N 2.254 122.115 119.914 -0.087 0.000 2.252 67 V HA -0.268 3.853 4.120 0.002 0.000 0.249 67 V C 2.247 178.403 176.094 0.105 0.000 1.056 67 V CA 1.765 64.076 62.300 0.019 0.000 1.022 67 V CB -0.468 31.376 31.823 0.035 0.000 0.641 67 V HN 0.319 nan 8.190 nan 0.000 0.445 68 L N -0.660 120.650 121.223 0.146 0.000 2.291 68 L HA -0.105 4.236 4.340 0.002 0.000 0.214 68 L C 2.496 179.559 176.870 0.321 0.000 1.120 68 L CA 1.496 56.505 54.840 0.283 0.000 0.799 68 L CB -0.944 41.331 42.059 0.359 0.000 0.925 68 L HN 0.399 nan 8.230 nan 0.000 0.446 69 T N -0.514 114.162 114.554 0.203 0.000 2.857 69 T HA -0.122 4.230 4.350 0.002 0.000 0.266 69 T C 2.150 176.921 174.700 0.119 0.000 1.048 69 T CA 1.533 63.744 62.100 0.185 0.000 1.139 69 T CB -0.049 68.883 68.868 0.108 0.000 0.874 69 T HN 0.522 nan 8.240 nan 0.000 0.455 70 S N 1.859 117.609 115.700 0.083 0.000 2.382 70 S HA -0.060 4.411 4.470 0.002 0.000 0.228 70 S C 2.044 176.644 174.600 0.000 0.000 1.027 70 S CA 0.810 59.030 58.200 0.034 0.000 0.991 70 S CB -0.685 62.566 63.200 0.084 0.000 0.823 70 S HN 0.315 nan 8.310 nan 0.000 0.469 71 L N 2.618 123.868 121.223 0.045 0.000 2.093 71 L HA 0.244 4.585 4.340 0.002 0.000 0.208 71 L C 2.425 179.104 176.870 -0.319 0.000 1.085 71 L CA 1.894 56.696 54.840 -0.065 0.000 0.755 71 L CB -1.342 40.652 42.059 -0.107 0.000 0.904 71 L HN 0.368 nan 8.230 nan 0.000 0.435 72 G N -1.076 107.588 108.800 -0.228 0.000 2.422 72 G HA2 -0.356 3.605 3.960 0.002 0.000 0.218 72 G HA3 -0.356 3.605 3.960 0.002 0.000 0.218 72 G C 1.303 176.132 174.900 -0.118 0.000 1.146 72 G CA 0.940 45.909 45.100 -0.218 0.000 0.769 72 G HN 0.522 nan 8.290 nan 0.000 0.547 73 D N 0.446 120.814 120.400 -0.053 0.000 2.149 73 D HA 0.104 4.745 4.640 0.002 0.000 0.201 73 D C 2.656 178.938 176.300 -0.030 0.000 0.972 73 D CA 1.196 55.181 54.000 -0.025 0.000 0.835 73 D CB -0.267 40.511 40.800 -0.037 0.000 0.966 73 D HN 0.213 nan 8.370 nan 0.000 0.476 74 A N 0.190 122.905 122.820 -0.175 0.000 2.019 74 A HA -0.095 4.226 4.320 0.002 0.000 0.219 74 A C 2.225 179.720 177.584 -0.148 0.000 1.164 74 A CA 0.810 52.721 52.037 -0.210 0.000 0.644 74 A CB -0.786 18.044 19.000 -0.283 0.000 0.805 74 A HN 0.416 nan 8.150 nan 0.000 0.449 75 I N -0.901 119.520 120.570 -0.248 0.000 2.916 75 I HA -0.163 4.008 4.170 0.002 0.000 0.267 75 I C 1.526 177.486 176.117 -0.262 0.000 1.263 75 I CA 1.016 62.122 61.300 -0.323 0.000 1.471 75 I CB -0.078 37.658 38.000 -0.440 0.000 1.089 75 I HN 0.258 nan 8.210 nan 0.000 0.468 76 K N -0.261 120.008 120.400 -0.219 0.000 2.417 76 K HA 0.087 4.408 4.320 0.002 0.000 0.196 76 K C -0.209 175.987 176.600 -0.674 0.000 1.023 76 K CA 0.302 56.366 56.287 -0.371 0.000 1.122 76 K CB 0.144 32.421 32.500 -0.372 0.000 0.850 76 K HN 0.380 nan 8.250 nan 0.000 0.521 77 H N -0.413 118.550 119.070 -0.178 0.000 2.924 77 H HA 0.174 4.731 4.556 0.002 0.000 0.229 77 H C 0.714 175.956 175.328 -0.144 0.000 1.345 77 H CA -0.246 55.715 56.048 -0.145 0.000 1.044 77 H CB 0.143 29.814 29.762 -0.151 0.000 2.221 77 H HN -0.059 nan 8.280 nan 0.000 0.574 78 L N -0.169 120.951 121.223 -0.172 0.000 2.129 78 L HA -0.170 4.171 4.340 0.002 0.000 0.212 78 L C 1.011 177.879 176.870 -0.003 0.000 1.087 78 L CA 1.320 55.992 54.840 -0.280 0.000 0.757 78 L CB 0.050 41.724 42.059 -0.641 0.000 0.896 78 L HN 0.413 nan 8.230 nan 0.000 0.434 79 D N -1.047 119.370 120.400 0.029 0.000 2.339 79 D HA -0.014 4.627 4.640 0.002 0.000 0.217 79 D C 0.194 176.556 176.300 0.104 0.000 1.050 79 D CA 0.631 54.697 54.000 0.109 0.000 0.856 79 D CB 0.229 41.071 40.800 0.070 0.000 0.922 79 D HN 0.167 nan 8.370 nan 0.000 0.518 80 D N 0.168 120.625 120.400 0.095 0.000 2.968 80 D HA 0.103 4.744 4.640 0.002 0.000 0.301 80 D C 1.154 177.498 176.300 0.074 0.000 1.226 80 D CA -0.197 53.850 54.000 0.078 0.000 0.746 80 D CB -0.070 40.764 40.800 0.058 0.000 1.278 80 D HN -0.069 nan 8.370 nan 0.000 0.544 81 L N 0.517 121.815 121.223 0.126 0.000 2.141 81 L HA -0.016 4.325 4.340 0.002 0.000 0.209 81 L C 2.435 179.429 176.870 0.207 0.000 1.094 81 L CA 0.751 55.702 54.840 0.184 0.000 0.763 81 L CB -0.101 42.131 42.059 0.289 0.000 0.908 81 L HN 0.190 nan 8.230 nan 0.000 0.437 82 K N 0.607 121.083 120.400 0.127 0.000 2.032 82 K HA -0.164 4.157 4.320 0.002 0.000 0.209 82 K C 2.053 178.689 176.600 0.059 0.000 1.048 82 K CA 1.630 57.974 56.287 0.094 0.000 0.927 82 K CB -0.333 32.203 32.500 0.060 0.000 0.712 82 K HN 0.292 nan 8.250 nan 0.000 0.441 83 G N -0.297 108.515 108.800 0.020 0.000 2.408 83 G HA2 -0.192 3.770 3.960 0.002 0.000 0.217 83 G HA3 -0.192 3.770 3.960 0.002 0.000 0.217 83 G C 1.381 176.231 174.900 -0.083 0.000 1.150 83 G CA 1.246 46.331 45.100 -0.024 0.000 0.776 83 G HN 0.359 nan 8.290 nan 0.000 0.542 84 T N 0.655 115.124 114.554 -0.142 0.000 2.867 84 T HA -0.014 4.337 4.350 0.002 0.000 0.268 84 T C 1.506 175.984 174.700 -0.371 0.000 1.057 84 T CA 0.628 62.520 62.100 -0.346 0.000 1.136 84 T CB -0.216 68.352 68.868 -0.501 0.000 0.874 84 T HN 0.224 nan 8.240 nan 0.000 0.466 85 F N 0.714 120.594 119.950 -0.117 0.000 2.693 85 F HA 0.513 5.041 4.527 0.002 0.000 0.303 85 F C 2.011 177.747 175.800 -0.108 0.000 1.097 85 F CA -0.901 57.026 58.000 -0.122 0.000 1.330 85 F CB -0.485 38.424 39.000 -0.151 0.000 1.067 85 F HN 0.077 nan 8.300 nan 0.000 0.565 86 A N -0.095 122.755 122.820 0.050 0.000 1.892 86 A HA -0.287 4.034 4.320 0.002 0.000 0.218 86 A C 2.230 179.821 177.584 0.011 0.000 1.188 86 A CA 2.077 54.123 52.037 0.016 0.000 0.631 86 A CB -0.702 18.292 19.000 -0.010 0.000 0.822 86 A HN 0.440 nan 8.150 nan 0.000 0.447 87 Q N -0.801 119.003 119.800 0.006 0.000 2.172 87 Q HA 0.009 4.351 4.340 0.002 0.000 0.200 87 Q C 1.913 177.946 176.000 0.055 0.000 0.964 87 Q CA 0.859 56.670 55.803 0.012 0.000 0.855 87 Q CB -0.130 28.606 28.738 -0.004 0.000 0.918 87 Q HN 0.699 nan 8.270 nan 0.000 0.444 88 L N -0.217 121.070 121.223 0.105 0.000 2.240 88 L HA -0.087 4.254 4.340 0.002 0.000 0.211 88 L C 2.516 179.510 176.870 0.205 0.000 1.106 88 L CA 0.729 55.698 54.840 0.216 0.000 0.793 88 L CB -0.257 41.969 42.059 0.278 0.000 0.927 88 L HN 0.219 nan 8.230 nan 0.000 0.446 89 S N -0.084 115.643 115.700 0.046 0.000 2.368 89 S HA -0.182 4.290 4.470 0.002 0.000 0.224 89 S C 1.794 176.367 174.600 -0.045 0.000 1.029 89 S CA 1.238 59.400 58.200 -0.063 0.000 0.988 89 S CB -0.007 63.133 63.200 -0.100 0.000 0.838 89 S HN 0.417 nan 8.310 nan 0.000 0.462 90 E N 0.355 120.537 120.200 -0.030 0.000 2.077 90 E HA -0.161 4.190 4.350 0.002 0.000 0.193 90 E C 2.072 178.644 176.600 -0.047 0.000 0.989 90 E CA 1.346 57.712 56.400 -0.057 0.000 0.800 90 E CB -0.290 29.387 29.700 -0.038 0.000 0.746 90 E HN 0.433 nan 8.360 nan 0.000 0.452 91 L N 0.546 121.773 121.223 0.007 0.000 1.994 91 L HA -0.199 4.142 4.340 0.002 0.000 0.208 91 L C 1.953 178.781 176.870 -0.070 0.000 1.071 91 L CA 2.067 56.885 54.840 -0.036 0.000 0.745 91 L CB -0.420 41.621 42.059 -0.031 0.000 0.892 91 L HN 0.081 nan 8.230 nan 0.000 0.431 92 H N -1.945 117.117 119.070 -0.013 0.000 2.428 92 H HA -0.030 4.527 4.556 0.002 0.000 0.296 92 H C 2.158 177.495 175.328 0.015 0.000 1.062 92 H CA 1.723 57.803 56.048 0.053 0.000 1.350 92 H CB -0.296 29.580 29.762 0.189 0.000 1.403 92 H HN 0.416 nan 8.280 nan 0.000 0.533 93 C N -0.311 118.964 119.300 -0.042 0.000 2.611 93 C HA 0.001 4.463 4.460 0.002 0.000 0.283 93 C C 2.261 177.066 174.990 -0.308 0.000 1.340 93 C CA 0.268 59.038 59.018 -0.413 0.000 1.716 93 C CB -0.011 27.120 27.740 -1.015 0.000 2.134 93 C HN 0.598 nan 8.230 nan 0.000 0.526 94 D N 0.753 120.992 120.400 -0.268 0.000 2.149 94 D HA -0.109 4.533 4.640 0.002 0.000 0.201 94 D C 2.060 178.161 176.300 -0.331 0.000 0.972 94 D CA 1.075 54.929 54.000 -0.244 0.000 0.835 94 D CB -0.194 40.518 40.800 -0.146 0.000 0.966 94 D HN 0.521 nan 8.370 nan 0.000 0.476 95 K N 0.521 120.783 120.400 -0.230 0.000 2.063 95 K HA 0.068 4.389 4.320 0.002 0.000 0.204 95 K C 2.132 178.627 176.600 -0.176 0.000 1.039 95 K CA 0.241 56.416 56.287 -0.187 0.000 0.957 95 K CB 0.198 32.632 32.500 -0.110 0.000 0.764 95 K HN 0.008 nan 8.250 nan 0.000 0.447 96 L N -0.219 120.943 121.223 -0.102 0.000 2.529 96 L HA 0.085 4.426 4.340 0.002 0.000 0.223 96 L C -0.099 176.899 176.870 0.213 0.000 1.113 96 L CA -0.042 54.809 54.840 0.018 0.000 0.861 96 L CB -0.130 41.915 42.059 -0.022 0.000 1.012 96 L HN 0.358 nan 8.230 nan 0.000 0.461 97 H N -0.116 119.064 119.070 0.185 0.000 2.692 97 H HA -0.108 4.449 4.556 0.002 0.000 0.316 97 H C -0.244 175.284 175.328 0.333 0.000 1.176 97 H CA 0.098 56.320 56.048 0.290 0.000 1.142 97 H CB -1.856 28.035 29.762 0.215 0.000 1.475 97 H HN -0.003 nan 8.280 nan 0.000 0.423 98 V N 1.430 121.527 119.914 0.305 0.000 2.555 98 V HA 0.010 4.131 4.120 0.002 0.000 0.286 98 V C 0.813 176.847 176.094 -0.100 0.000 1.044 98 V CA -0.335 61.886 62.300 -0.132 0.000 1.026 98 V CB 1.128 32.744 31.823 -0.346 0.000 0.981 98 V HN 0.266 nan 8.190 nan 0.000 0.480 99 D N 7.215 127.522 120.400 -0.154 0.000 2.450 99 D HA 0.124 4.765 4.640 0.002 0.000 0.247 99 D C -1.522 174.511 176.300 -0.444 0.000 1.162 99 D CA -1.315 52.553 54.000 -0.219 0.000 0.879 99 D CB 0.734 41.485 40.800 -0.083 0.000 1.163 99 D HN 0.293 nan 8.370 nan 0.000 0.472 100 P HA -0.190 nan 4.420 nan 0.000 0.217 100 P C 1.216 178.404 177.300 -0.187 0.000 1.148 100 P CA 1.007 63.985 63.100 -0.204 0.000 0.828 100 P CB 0.317 32.080 31.700 0.105 0.000 0.783 101 E N -0.193 119.918 120.200 -0.148 0.000 2.204 101 E HA -0.171 4.181 4.350 0.002 0.000 0.195 101 E C 1.629 178.174 176.600 -0.091 0.000 0.990 101 E CA 1.236 57.594 56.400 -0.069 0.000 0.821 101 E CB -0.991 28.674 29.700 -0.058 0.000 0.750 101 E HN 0.126 nan 8.360 nan 0.000 0.477 102 N N -0.325 118.259 118.700 -0.192 0.000 2.396 102 N HA -0.102 4.639 4.740 0.002 0.000 0.180 102 N C 1.063 176.504 175.510 -0.115 0.000 1.028 102 N CA 0.708 53.668 53.050 -0.150 0.000 0.893 102 N CB -0.230 38.151 38.487 -0.177 0.000 0.967 102 N HN 0.236 nan 8.380 nan 0.000 0.440 103 F N 1.600 121.534 119.950 -0.027 0.000 2.259 103 F HA 0.041 4.569 4.527 0.002 0.000 0.298 103 F C 2.160 177.938 175.800 -0.038 0.000 1.088 103 F CA 0.563 58.529 58.000 -0.056 0.000 1.358 103 F CB -0.339 38.608 39.000 -0.089 0.000 1.040 103 F HN -0.039 nan 8.300 nan 0.000 0.505 104 K N 0.182 120.668 120.400 0.143 0.000 2.103 104 K HA -0.060 4.261 4.320 0.002 0.000 0.204 104 K C 2.054 178.670 176.600 0.027 0.000 1.052 104 K CA 0.978 57.312 56.287 0.079 0.000 0.945 104 K CB -0.343 32.189 32.500 0.053 0.000 0.722 104 K HN 0.263 nan 8.250 nan 0.000 0.443 105 L N 0.608 121.798 121.223 -0.054 0.000 2.093 105 L HA -0.166 4.175 4.340 0.002 0.000 0.208 105 L C 2.357 179.219 176.870 -0.012 0.000 1.085 105 L CA 0.466 55.194 54.840 -0.188 0.000 0.755 105 L CB -0.382 41.391 42.059 -0.478 0.000 0.904 105 L HN 0.154 nan 8.230 nan 0.000 0.435 106 L N 0.413 121.666 121.223 0.050 0.000 2.083 106 L HA -0.070 4.271 4.340 0.002 0.000 0.209 106 L C 2.350 179.290 176.870 0.117 0.000 1.083 106 L CA 1.982 56.887 54.840 0.108 0.000 0.752 106 L CB -1.034 41.104 42.059 0.132 0.000 0.899 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 G N -0.506 108.361 108.800 0.112 0.000 2.418 107 G HA2 -0.364 3.597 3.960 0.002 0.000 0.217 107 G HA3 -0.364 3.597 3.960 0.002 0.000 0.217 107 G C 1.536 176.524 174.900 0.147 0.000 1.158 107 G CA 0.771 45.950 45.100 0.133 0.000 0.771 107 G HN 0.548 nan 8.290 nan 0.000 0.545 108 N N 0.641 119.421 118.700 0.133 0.000 2.166 108 N HA -0.112 4.629 4.740 0.002 0.000 0.186 108 N C 2.199 177.807 175.510 0.162 0.000 1.019 108 N CA 1.504 54.647 53.050 0.156 0.000 0.856 108 N CB -0.174 38.409 38.487 0.160 0.000 0.993 108 N HN 0.204 nan 8.380 nan 0.000 0.426 109 V N 1.419 121.434 119.914 0.170 0.000 2.358 109 V HA -0.170 3.952 4.120 0.002 0.000 0.246 109 V C 2.541 178.675 176.094 0.066 0.000 1.047 109 V CA 1.035 63.416 62.300 0.135 0.000 1.035 109 V CB -0.549 31.361 31.823 0.145 0.000 0.658 109 V HN 0.270 nan 8.190 nan 0.000 0.452 110 L N -0.047 121.223 121.223 0.079 0.000 2.046 110 L HA -0.109 4.232 4.340 0.002 0.000 0.208 110 L C 2.351 179.211 176.870 -0.017 0.000 1.077 110 L CA 1.893 56.756 54.840 0.039 0.000 0.747 110 L CB -0.569 41.557 42.059 0.113 0.000 0.896 110 L HN 0.114 nan 8.230 nan 0.000 0.432 111 V N -0.493 119.458 119.914 0.063 0.000 2.407 111 V HA -0.303 3.819 4.120 0.002 0.000 0.248 111 V C 2.476 178.510 176.094 -0.100 0.000 1.055 111 V CA 2.184 64.516 62.300 0.054 0.000 1.049 111 V CB -0.917 31.053 31.823 0.244 0.000 0.662 111 V HN 0.585 nan 8.190 nan 0.000 0.455 112 T N -0.292 114.248 114.554 -0.024 0.000 2.746 112 T HA -0.157 4.194 4.350 0.002 0.000 0.267 112 T C 1.922 176.553 174.700 -0.115 0.000 1.039 112 T CA 1.613 63.686 62.100 -0.044 0.000 1.142 112 T CB -0.188 68.686 68.868 0.009 0.000 0.866 112 T HN 0.305 nan 8.240 nan 0.000 0.444 113 V N 1.460 121.294 119.914 -0.133 0.000 2.427 113 V HA -0.077 4.044 4.120 0.002 0.000 0.248 113 V C 2.452 178.362 176.094 -0.306 0.000 1.051 113 V CA 1.334 63.526 62.300 -0.179 0.000 1.048 113 V CB -0.637 31.043 31.823 -0.238 0.000 0.666 113 V HN 0.445 nan 8.190 nan 0.000 0.456 114 L N 0.053 121.027 121.223 -0.414 0.000 2.083 114 L HA -0.134 4.207 4.340 0.002 0.000 0.209 114 L C 2.721 179.261 176.870 -0.550 0.000 1.083 114 L CA 1.465 56.013 54.840 -0.487 0.000 0.752 114 L CB -0.795 40.778 42.059 -0.811 0.000 0.899 114 L HN 0.363 nan 8.230 nan 0.000 0.433 115 A N 0.361 122.739 122.820 -0.738 0.000 1.902 115 A HA -0.163 4.158 4.320 0.002 0.000 0.217 115 A C 2.214 179.726 177.584 -0.119 0.000 1.181 115 A CA 1.405 53.172 52.037 -0.450 0.000 0.623 115 A CB -0.567 18.310 19.000 -0.204 0.000 0.818 115 A HN 0.338 nan 8.150 nan 0.000 0.443 116 I N -1.346 119.177 120.570 -0.079 0.000 2.179 116 I HA -0.246 3.925 4.170 0.002 0.000 0.242 116 I C 2.360 178.457 176.117 -0.033 0.000 1.088 116 I CA 1.539 62.832 61.300 -0.012 0.000 1.357 116 I CB -0.457 37.566 38.000 0.038 0.000 1.051 116 I HN 0.364 nan 8.210 nan 0.000 0.409 117 H N -0.689 118.201 119.070 -0.300 0.000 2.462 117 H HA -0.015 4.542 4.556 0.002 0.000 0.292 117 H C 1.450 176.408 175.328 -0.617 0.000 1.049 117 H CA 1.375 57.122 56.048 -0.501 0.000 1.334 117 H CB -0.006 29.321 29.762 -0.725 0.000 1.404 117 H HN 0.248 nan 8.280 nan 0.000 0.544 118 F N -1.072 118.878 119.950 -0.000 0.000 2.717 118 F HA 0.276 4.804 4.527 0.002 0.000 0.297 118 F C 1.957 177.782 175.800 0.042 0.000 1.113 118 F CA 0.480 58.488 58.000 0.013 0.000 1.319 118 F CB 0.063 39.079 39.000 0.026 0.000 1.097 118 F HN 0.279 nan 8.300 nan 0.000 0.595 119 G N 1.214 110.120 108.800 0.177 0.000 2.634 119 G HA2 -0.491 3.470 3.960 0.002 0.000 0.309 119 G HA3 -0.491 3.470 3.960 0.002 0.000 0.309 119 G C 1.260 176.284 174.900 0.207 0.000 1.265 119 G CA 0.799 45.983 45.100 0.140 0.000 0.998 119 G HN 0.316 nan 8.290 nan 0.000 0.551 120 K N 0.741 121.230 120.400 0.150 0.000 2.281 120 K HA -0.104 4.218 4.320 0.002 0.000 0.203 120 K C 2.372 179.066 176.600 0.157 0.000 1.046 120 K CA 1.989 58.358 56.287 0.138 0.000 0.938 120 K CB -0.204 32.351 32.500 0.091 0.000 0.737 120 K HN 0.592 nan 8.250 nan 0.000 0.458 121 E N -0.376 119.940 120.200 0.192 0.000 2.204 121 E HA -0.181 4.171 4.350 0.002 0.000 0.195 121 E C -0.078 176.633 176.600 0.185 0.000 0.990 121 E CA 0.391 56.893 56.400 0.170 0.000 0.821 121 E CB -0.001 29.823 29.700 0.208 0.000 0.750 121 E HN 0.211 nan 8.360 nan 0.000 0.477 122 F N 2.793 122.787 119.950 0.072 0.000 2.659 122 F HA 0.060 4.588 4.527 0.002 0.000 0.360 122 F C 0.332 176.166 175.800 0.057 0.000 1.218 122 F CA -0.150 57.878 58.000 0.046 0.000 1.317 122 F CB -0.681 38.369 39.000 0.082 0.000 1.697 122 F HN -0.153 nan 8.300 nan 0.000 0.637 123 T N 1.174 115.693 114.554 -0.057 0.000 2.701 123 T HA 0.154 4.505 4.350 0.002 0.000 0.303 123 T C -1.539 173.067 174.700 -0.157 0.000 1.030 123 T CA -1.226 60.837 62.100 -0.061 0.000 1.010 123 T CB 0.773 69.620 68.868 -0.035 0.000 1.007 123 T HN 0.135 nan 8.240 nan 0.000 0.532 124 P HA -0.039 nan 4.420 nan 0.000 0.215 124 P C 1.359 178.596 177.300 -0.106 0.000 1.153 124 P CA 1.091 64.142 63.100 -0.083 0.000 0.853 124 P CB -0.005 31.678 31.700 -0.028 0.000 0.788 125 E N -0.858 119.294 120.200 -0.079 0.000 2.077 125 E HA -0.114 4.237 4.350 0.002 0.000 0.193 125 E C 1.986 178.532 176.600 -0.089 0.000 0.989 125 E CA 0.931 57.293 56.400 -0.064 0.000 0.800 125 E CB -1.130 28.548 29.700 -0.038 0.000 0.746 125 E HN 0.013 nan 8.360 nan 0.000 0.452 126 V N 0.961 120.791 119.914 -0.140 0.000 2.427 126 V HA -0.284 3.837 4.120 0.002 0.000 0.248 126 V C 2.475 178.417 176.094 -0.254 0.000 1.051 126 V CA 2.031 64.249 62.300 -0.136 0.000 1.048 126 V CB -0.452 31.271 31.823 -0.167 0.000 0.666 126 V HN 0.306 nan 8.190 nan 0.000 0.456 127 Q N 0.021 119.476 119.800 -0.574 0.000 2.124 127 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 127 Q C 2.217 178.175 176.000 -0.070 0.000 0.977 127 Q CA 1.875 57.361 55.803 -0.530 0.000 0.850 127 Q CB -0.275 28.211 28.738 -0.419 0.000 0.901 127 Q HN 0.625 nan 8.270 nan 0.000 0.429 128 A N 0.044 122.827 122.820 -0.061 0.000 1.933 128 A HA -0.169 4.152 4.320 0.002 0.000 0.218 128 A C 2.237 179.828 177.584 0.011 0.000 1.175 128 A CA 1.752 53.785 52.037 -0.007 0.000 0.628 128 A CB -0.606 18.381 19.000 -0.023 0.000 0.814 128 A HN 0.438 nan 8.150 nan 0.000 0.444 129 S N -1.630 114.069 115.700 -0.002 0.000 2.368 129 S HA -0.185 4.286 4.470 0.002 0.000 0.225 129 S C 1.527 176.083 174.600 -0.074 0.000 1.030 129 S CA 1.389 59.564 58.200 -0.043 0.000 0.999 129 S CB -0.436 62.710 63.200 -0.091 0.000 0.844 129 S HN 0.804 nan 8.310 nan 0.000 0.459 130 W N 1.621 122.960 121.300 0.065 0.000 2.518 130 W HA 0.075 4.736 4.660 0.002 0.000 0.273 130 W C 2.580 179.186 176.519 0.144 0.000 1.247 130 W CA 0.399 57.831 57.345 0.146 0.000 1.288 130 W CB -0.287 29.329 29.460 0.261 0.000 1.107 130 W HN 0.268 nan 8.180 nan 0.000 0.586 131 Q N 1.342 121.309 119.800 0.277 0.000 2.119 131 Q HA -0.182 4.159 4.340 0.002 0.000 0.201 131 Q C 2.037 178.103 176.000 0.110 0.000 0.972 131 Q CA 1.858 57.778 55.803 0.194 0.000 0.847 131 Q CB -0.393 28.423 28.738 0.130 0.000 0.903 131 Q HN 0.231 nan 8.270 nan 0.000 0.433 132 K N -0.783 119.651 120.400 0.058 0.000 2.097 132 K HA -0.164 4.158 4.320 0.002 0.000 0.205 132 K C 1.972 178.598 176.600 0.044 0.000 1.050 132 K CA 1.438 57.710 56.287 -0.026 0.000 0.938 132 K CB -0.158 32.273 32.500 -0.114 0.000 0.718 132 K HN 0.285 nan 8.250 nan 0.000 0.442 133 M N 1.058 120.748 119.600 0.150 0.000 2.067 133 M HA -0.144 4.337 4.480 0.002 0.000 0.260 133 M C 1.887 178.266 176.300 0.132 0.000 1.069 133 M CA 1.808 57.215 55.300 0.179 0.000 1.117 133 M CB -0.294 32.194 32.600 -0.187 0.000 1.334 133 M HN 0.090 nan 8.290 nan 0.000 0.407 134 V N -3.307 116.705 119.914 0.164 0.000 2.626 134 V HA -0.117 4.004 4.120 0.002 0.000 0.252 134 V C 1.907 178.044 176.094 0.073 0.000 1.067 134 V CA 2.175 64.556 62.300 0.135 0.000 1.081 134 V CB -1.950 29.991 31.823 0.196 0.000 0.686 134 V HN 0.536 nan 8.190 nan 0.000 0.468 135 T N 1.168 115.762 114.554 0.066 0.000 2.777 135 T HA 0.063 4.414 4.350 0.002 0.000 0.266 135 T C 2.159 176.859 174.700 -0.001 0.000 1.040 135 T CA 1.796 63.914 62.100 0.031 0.000 1.141 135 T CB -0.428 68.448 68.868 0.013 0.000 0.868 135 T HN 0.735 nan 8.240 nan 0.000 0.444 136 A N 0.896 123.717 122.820 0.000 0.000 1.930 136 A HA 0.008 4.329 4.320 0.002 0.000 0.217 136 A C 2.534 180.101 177.584 -0.027 0.000 1.175 136 A CA 0.999 53.036 52.037 0.001 0.000 0.627 136 A CB -0.871 18.176 19.000 0.078 0.000 0.815 136 A HN 0.347 nan 8.150 nan 0.000 0.443 137 V N -0.103 119.774 119.914 -0.061 0.000 2.343 137 V HA -0.244 3.877 4.120 0.002 0.000 0.247 137 V C 3.042 178.889 176.094 -0.413 0.000 1.051 137 V CA 1.864 63.986 62.300 -0.297 0.000 1.036 137 V CB -1.146 30.527 31.823 -0.250 0.000 0.654 137 V HN 0.605 nan 8.190 nan 0.000 0.451 138 A N -0.733 121.968 122.820 -0.198 0.000 1.902 138 A HA -0.236 4.085 4.320 0.002 0.000 0.217 138 A C 2.561 180.084 177.584 -0.100 0.000 1.181 138 A CA 2.228 54.192 52.037 -0.122 0.000 0.623 138 A CB -0.743 18.306 19.000 0.080 0.000 0.818 138 A HN 0.488 nan 8.150 nan 0.000 0.443 139 S N -0.526 115.145 115.700 -0.049 0.000 2.368 139 S HA 0.004 4.475 4.470 0.002 0.000 0.224 139 S C 2.143 176.718 174.600 -0.042 0.000 1.029 139 S CA 1.479 59.691 58.200 0.020 0.000 0.988 139 S CB -0.426 62.786 63.200 0.020 0.000 0.838 139 S HN 0.789 nan 8.310 nan 0.000 0.462 140 A N 1.019 123.758 122.820 -0.135 0.000 1.930 140 A HA 0.162 4.483 4.320 0.002 0.000 0.217 140 A C 2.160 179.575 177.584 -0.282 0.000 1.175 140 A CA 1.063 53.019 52.037 -0.136 0.000 0.627 140 A CB -0.621 18.356 19.000 -0.038 0.000 0.815 140 A HN 0.564 nan 8.150 nan 0.000 0.443 141 L N 0.307 121.184 121.223 -0.577 0.000 2.217 141 L HA -0.091 4.250 4.340 0.002 0.000 0.211 141 L C 2.497 179.041 176.870 -0.544 0.000 1.107 141 L CA 1.342 55.707 54.840 -0.791 0.000 0.783 141 L CB -0.146 40.995 42.059 -1.529 0.000 0.919 141 L HN 0.558 nan 8.230 nan 0.000 0.442 142 S N -2.452 113.082 115.700 -0.276 0.000 2.631 142 S HA -0.039 4.432 4.470 0.002 0.000 0.217 142 S C 1.919 176.434 174.600 -0.141 0.000 0.958 142 S CA 0.468 58.701 58.200 0.055 0.000 0.920 142 S CB 0.277 63.657 63.200 0.299 0.000 0.776 142 S HN 0.263 nan 8.310 nan 0.000 0.517 143 S N 2.454 118.098 115.700 -0.094 0.000 2.374 143 S HA -0.130 4.341 4.470 0.002 0.000 0.227 143 S C 2.055 176.615 174.600 -0.067 0.000 1.037 143 S CA 0.898 59.083 58.200 -0.025 0.000 1.024 143 S CB -0.365 62.824 63.200 -0.018 0.000 0.861 143 S HN 0.481 nan 8.310 nan 0.000 0.456 144 R N -0.213 120.203 120.500 -0.140 0.000 2.241 144 R HA -0.008 4.333 4.340 0.002 0.000 0.224 144 R C 1.407 177.623 176.300 -0.141 0.000 1.101 144 R CA 0.846 56.854 56.100 -0.153 0.000 0.995 144 R CB -0.831 29.330 30.300 -0.232 0.000 0.870 144 R HN 0.591 nan 8.270 nan 0.000 0.463 145 Y N -1.038 119.167 120.300 -0.158 0.000 2.544 145 Y HA 0.076 4.627 4.550 0.002 0.000 0.286 145 Y C 0.880 176.728 175.900 -0.086 0.000 1.141 145 Y CA 0.204 58.197 58.100 -0.177 0.000 1.299 145 Y CB 0.013 38.293 38.460 -0.301 0.000 1.030 145 Y HN 0.161 nan 8.280 nan 0.000 0.543 146 H N 0.000 119.184 119.070 0.190 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.118 56.048 0.117 0.000 1.023 146 H CB 0.000 29.822 29.762 0.100 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496