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 3edo_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXAKKTLILY YSWSGETKKX AEKINSEIKD SELKEVKVSE GTFDADXYKT DATA SEQUENCE SDIALDQIQG NKDFPEIQLD NIDYNNYDLI LIGSPVWSGY PATPIKTLLD DATA SEQUENCE QXKNYRGEVA SFFTSAGTNH KAYVSHFNEW ADGLNVIGVA RDDSEVDKWS DATA SEQUENCE K 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.916 174.900 0.026 0.000 0.946 0 G CA 0.000 45.114 45.100 0.024 0.000 0.502 3 K N 1.745 122.192 120.400 0.078 0.000 2.349 3 K HA 0.194 4.514 4.320 -0.001 0.000 0.289 3 K C 0.010 176.684 176.600 0.123 0.000 1.064 3 K CA -0.173 56.176 56.287 0.103 0.000 0.947 3 K CB 1.019 33.589 32.500 0.116 0.000 1.007 3 K HN 0.594 nan 8.250 nan 0.000 0.478 4 K N 2.672 123.155 120.400 0.138 0.000 2.412 4 K HA 0.030 4.350 4.320 -0.001 0.000 0.284 4 K C -0.855 175.925 176.600 0.301 0.000 1.046 4 K CA 0.346 56.743 56.287 0.183 0.000 0.999 4 K CB 0.469 33.045 32.500 0.128 0.000 0.941 4 K HN 0.397 nan 8.250 nan 0.000 0.474 5 T N 5.171 119.891 114.554 0.276 0.000 2.824 5 T HA 0.330 4.680 4.350 -0.001 0.000 0.282 5 T C -1.227 173.519 174.700 0.077 0.000 0.993 5 T CA -0.728 61.486 62.100 0.190 0.000 0.967 5 T CB 1.061 70.003 68.868 0.124 0.000 0.960 5 T HN 0.464 nan 8.240 nan 0.000 0.441 6 L N 4.221 125.327 121.223 -0.196 0.000 2.329 6 L HA 0.713 5.053 4.340 -0.001 0.000 0.279 6 L C -1.289 175.502 176.870 -0.132 0.000 1.014 6 L CA -0.611 53.977 54.840 -0.421 0.000 0.814 6 L CB 0.911 42.340 42.059 -1.049 0.000 1.257 6 L HN 0.631 nan 8.230 nan 0.000 0.424 7 I N 6.062 126.620 120.570 -0.021 0.000 2.382 7 I HA 0.393 4.562 4.170 -0.001 0.000 0.286 7 I C -0.776 175.449 176.117 0.181 0.000 1.002 7 I CA -0.310 61.073 61.300 0.138 0.000 1.135 7 I CB 1.392 39.490 38.000 0.163 0.000 1.288 7 I HN 0.449 nan 8.210 nan 0.000 0.448 8 L N 7.344 128.681 121.223 0.190 0.000 2.334 8 L HA 0.614 4.953 4.340 -0.001 0.000 0.276 8 L C -1.146 175.859 176.870 0.226 0.000 1.014 8 L CA -0.887 54.034 54.840 0.135 0.000 0.815 8 L CB 1.772 43.855 42.059 0.040 0.000 1.268 8 L HN 0.526 nan 8.230 nan 0.000 0.428 9 Y N 1.425 121.775 120.300 0.083 0.000 2.581 9 Y HA 0.549 5.098 4.550 -0.001 0.000 0.337 9 Y C -1.738 174.228 175.900 0.109 0.000 1.108 9 Y CA -1.446 56.684 58.100 0.049 0.000 1.033 9 Y CB 1.004 39.509 38.460 0.075 0.000 1.318 9 Y HN 0.433 nan 8.280 nan 0.000 0.459 10 Y N 1.894 122.225 120.300 0.051 0.000 2.377 10 Y HA 0.731 5.281 4.550 -0.001 0.000 0.339 10 Y C -0.940 175.076 175.900 0.194 0.000 1.011 10 Y CA -0.827 57.304 58.100 0.052 0.000 1.093 10 Y CB 2.067 40.535 38.460 0.013 0.000 1.201 10 Y HN 0.849 nan 8.280 nan 0.000 0.455 11 S N 5.990 121.249 115.700 -0.736 0.000 2.672 11 S HA 0.160 4.629 4.470 -0.001 0.000 0.291 11 S C -0.525 173.769 174.600 -0.510 0.000 1.145 11 S CA -0.674 57.292 58.200 -0.391 0.000 1.013 11 S CB 0.259 63.469 63.200 0.018 0.000 1.017 11 S HN 0.957 nan 8.310 nan 0.000 0.487 12 W N 4.419 125.492 121.300 -0.378 0.000 2.525 12 W HA 0.135 4.795 4.660 -0.001 0.000 0.288 12 W C 1.609 178.149 176.519 0.035 0.000 1.200 12 W CA 1.183 58.508 57.345 -0.032 0.000 1.349 12 W CB 0.004 29.666 29.460 0.337 0.000 1.102 12 W HN 0.733 nan 8.180 nan 0.000 0.558 13 S N -1.015 114.732 115.700 0.079 0.000 2.663 13 S HA 0.453 4.922 4.470 -0.001 0.000 0.243 13 S C 1.211 175.786 174.600 -0.043 0.000 1.009 13 S CA 0.223 58.353 58.200 -0.117 0.000 0.988 13 S CB 0.125 63.339 63.200 0.023 0.000 0.896 13 S HN 0.785 nan 8.310 nan 0.000 0.502 14 G N 1.711 110.498 108.800 -0.023 0.000 2.217 14 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 14 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 14 G C 0.866 175.761 174.900 -0.008 0.000 0.990 14 G CA 0.396 45.484 45.100 -0.020 0.000 0.627 14 G HN 0.441 nan 8.290 nan 0.000 0.522 15 E N 0.489 120.703 120.200 0.024 0.000 2.046 15 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 15 E C 2.539 179.144 176.600 0.009 0.000 0.982 15 E CA 1.700 58.114 56.400 0.024 0.000 0.800 15 E CB -0.680 29.056 29.700 0.060 0.000 0.756 15 E HN 0.511 nan 8.360 nan 0.000 0.449 16 T N 1.676 116.245 114.554 0.025 0.000 2.867 16 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 16 T C 1.877 176.513 174.700 -0.107 0.000 1.057 16 T CA 1.484 63.603 62.100 0.031 0.000 1.136 16 T CB -0.024 68.876 68.868 0.053 0.000 0.874 16 T HN 0.159 nan 8.240 nan 0.000 0.466 17 K N 1.383 121.668 120.400 -0.193 0.000 2.032 17 K HA -0.080 4.239 4.320 -0.001 0.000 0.209 17 K C 0.961 177.358 176.600 -0.337 0.000 1.048 17 K CA 1.078 57.066 56.287 -0.498 0.000 0.927 17 K CB 0.003 32.408 32.500 -0.158 0.000 0.712 17 K HN 0.252 nan 8.250 nan 0.000 0.441 21 E N 0.796 120.875 120.200 -0.202 0.000 2.077 21 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 21 E C 1.886 178.417 176.600 -0.115 0.000 0.989 21 E CA 1.490 57.814 56.400 -0.127 0.000 0.800 21 E CB -0.087 29.547 29.700 -0.110 0.000 0.746 21 E HN 0.603 nan 8.360 nan 0.000 0.452 22 K N 1.018 121.337 120.400 -0.136 0.000 2.026 22 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 22 K C 2.070 178.577 176.600 -0.155 0.000 1.048 22 K CA 1.213 57.422 56.287 -0.131 0.000 0.929 22 K CB -0.079 32.340 32.500 -0.134 0.000 0.713 22 K HN 0.069 nan 8.250 nan 0.000 0.439 23 I N 1.466 121.900 120.570 -0.226 0.000 2.226 23 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 23 I C 2.278 178.306 176.117 -0.147 0.000 1.100 23 I CA 1.077 62.228 61.300 -0.248 0.000 1.374 23 I CB -0.482 37.242 38.000 -0.460 0.000 1.057 23 I HN 0.329 nan 8.210 nan 0.000 0.413 24 N N 0.907 119.540 118.700 -0.113 0.000 2.094 24 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 24 N C 1.820 177.305 175.510 -0.041 0.000 1.023 24 N CA 1.943 54.963 53.050 -0.049 0.000 0.857 24 N CB -0.123 38.350 38.487 -0.024 0.000 1.013 24 N HN 0.125 nan 8.380 nan 0.000 0.426 25 S N -0.154 115.513 115.700 -0.055 0.000 2.453 25 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 25 S C 1.442 176.014 174.600 -0.046 0.000 1.005 25 S CA 0.637 58.811 58.200 -0.044 0.000 0.949 25 S CB -0.137 63.034 63.200 -0.048 0.000 0.774 25 S HN 0.480 nan 8.310 nan 0.000 0.510 26 E N 0.197 120.359 120.200 -0.063 0.000 2.230 26 E HA 0.138 4.487 4.350 -0.001 0.000 0.192 26 E C -0.063 176.512 176.600 -0.042 0.000 0.987 26 E CA 0.469 56.831 56.400 -0.063 0.000 0.841 26 E CB 0.235 29.878 29.700 -0.095 0.000 0.783 26 E HN 0.435 nan 8.360 nan 0.000 0.481 27 I N 2.171 122.723 120.570 -0.030 0.000 2.359 27 I HA 0.131 4.300 4.170 -0.001 0.000 0.284 27 I C -0.085 176.039 176.117 0.012 0.000 1.018 27 I CA -0.705 60.593 61.300 -0.003 0.000 1.173 27 I CB 1.205 39.211 38.000 0.010 0.000 1.326 27 I HN -0.136 nan 8.210 nan 0.000 0.462 28 K N 6.323 126.732 120.400 0.015 0.000 2.484 28 K HA -0.068 4.252 4.320 -0.001 0.000 0.280 28 K C 0.047 176.669 176.600 0.037 0.000 1.013 28 K CA 0.532 56.832 56.287 0.021 0.000 1.029 28 K CB 0.322 32.832 32.500 0.018 0.000 0.902 28 K HN 0.615 nan 8.250 nan 0.000 0.481 29 D N 1.061 121.485 120.400 0.039 0.000 3.079 29 D HA -0.174 4.466 4.640 -0.001 0.000 0.214 29 D C -0.368 175.979 176.300 0.078 0.000 1.145 29 D CA 1.548 55.581 54.000 0.054 0.000 0.958 29 D CB -1.474 39.358 40.800 0.054 0.000 1.117 29 D HN 0.665 nan 8.370 nan 0.000 0.416 30 S N -0.266 115.475 115.700 0.068 0.000 2.572 30 S HA 0.366 4.835 4.470 -0.001 0.000 0.279 30 S C 0.248 174.896 174.600 0.080 0.000 1.341 30 S CA -0.324 57.924 58.200 0.080 0.000 1.043 30 S CB 2.033 65.263 63.200 0.051 0.000 0.887 30 S HN 0.142 nan 8.310 nan 0.000 0.516 31 E N 0.295 120.547 120.200 0.088 0.000 2.202 31 E HA 0.565 4.914 4.350 -0.001 0.000 0.272 31 E C -1.210 175.418 176.600 0.046 0.000 0.951 31 E CA -0.851 55.596 56.400 0.078 0.000 0.813 31 E CB 1.630 31.405 29.700 0.126 0.000 1.151 31 E HN 0.502 nan 8.360 nan 0.000 0.398 32 L N 2.567 123.833 121.223 0.072 0.000 2.356 32 L HA 0.453 4.793 4.340 -0.001 0.000 0.277 32 L C -1.476 175.469 176.870 0.126 0.000 0.996 32 L CA -0.242 54.670 54.840 0.120 0.000 0.822 32 L CB 1.021 43.159 42.059 0.131 0.000 1.256 32 L HN 0.392 nan 8.230 nan 0.000 0.413 33 K N 3.780 124.257 120.400 0.128 0.000 2.501 33 K HA 0.400 4.720 4.320 -0.001 0.000 0.252 33 K C -1.408 175.141 176.600 -0.086 0.000 0.934 33 K CA -0.733 55.584 56.287 0.050 0.000 0.797 33 K CB 2.626 35.135 32.500 0.014 0.000 1.270 33 K HN 0.604 nan 8.250 nan 0.000 0.431 34 E N 2.094 122.168 120.200 -0.209 0.000 2.266 34 E HA 0.257 4.607 4.350 -0.001 0.000 0.277 34 E C -1.040 175.380 176.600 -0.299 0.000 1.018 34 E CA -0.734 55.303 56.400 -0.607 0.000 0.840 34 E CB 1.236 30.700 29.700 -0.393 0.000 1.082 34 E HN 0.199 nan 8.360 nan 0.000 0.395 35 V N 4.971 124.710 119.914 -0.292 0.000 2.383 35 V HA 0.304 4.423 4.120 -0.001 0.000 0.275 35 V C 0.020 176.168 176.094 0.090 0.000 1.036 35 V CA -0.449 61.824 62.300 -0.046 0.000 0.889 35 V CB 1.171 33.007 31.823 0.021 0.000 0.985 35 V HN 0.652 nan 8.190 nan 0.000 0.459 36 K N 2.911 123.373 120.400 0.103 0.000 2.238 36 K HA 0.848 5.167 4.320 -0.001 0.000 0.239 36 K C -0.818 175.882 176.600 0.166 0.000 0.987 36 K CA -0.764 55.632 56.287 0.181 0.000 0.857 36 K CB 2.501 35.064 32.500 0.106 0.000 1.154 36 K HN 0.577 nan 8.250 nan 0.000 0.439 37 V N -1.977 118.066 119.914 0.215 0.000 3.046 37 V HA 0.498 4.617 4.120 -0.001 0.000 0.316 37 V C -0.080 176.067 176.094 0.090 0.000 1.104 37 V CA -0.968 61.396 62.300 0.106 0.000 1.006 37 V CB 1.796 33.653 31.823 0.055 0.000 1.058 37 V HN 0.683 nan 8.190 nan 0.000 0.440 38 S N 1.040 116.754 115.700 0.023 0.000 2.579 38 S HA 0.221 4.691 4.470 -0.001 0.000 0.275 38 S C 0.087 174.707 174.600 0.032 0.000 1.345 38 S CA 0.025 58.237 58.200 0.020 0.000 1.031 38 S CB 0.497 63.691 63.200 -0.009 0.000 0.892 38 S HN 0.972 nan 8.310 nan 0.000 0.529 39 E N 0.499 120.724 120.200 0.042 0.000 2.452 39 E HA 0.349 4.698 4.350 -0.001 0.000 0.261 39 E C 1.202 177.820 176.600 0.030 0.000 0.987 39 E CA 1.378 57.810 56.400 0.053 0.000 0.926 39 E CB -0.060 29.667 29.700 0.044 0.000 0.934 39 E HN 0.797 nan 8.360 nan 0.000 0.452 40 G N 2.779 111.606 108.800 0.045 0.000 2.213 40 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.236 40 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.236 40 G C 1.235 176.115 174.900 -0.032 0.000 0.991 40 G CA 0.547 45.660 45.100 0.020 0.000 0.629 40 G HN 0.585 nan 8.290 nan 0.000 0.517 41 T N 0.356 114.851 114.554 -0.099 0.000 2.708 41 T HA 0.250 4.600 4.350 -0.001 0.000 0.266 41 T C 1.245 175.675 174.700 -0.450 0.000 1.037 41 T CA 1.700 63.593 62.100 -0.346 0.000 1.146 41 T CB -0.122 68.438 68.868 -0.513 0.000 0.865 41 T HN 0.332 nan 8.240 nan 0.000 0.435 42 F N -0.004 120.049 119.950 0.173 0.000 2.809 42 F HA 0.597 5.124 4.527 -0.000 0.000 0.347 42 F C 0.334 176.254 175.800 0.199 0.000 1.306 42 F CA -1.622 56.497 58.000 0.198 0.000 1.084 42 F CB 0.415 39.630 39.000 0.357 0.000 1.761 42 F HN -0.132 nan 8.300 nan 0.000 0.485 43 D N -1.355 119.349 120.400 0.506 0.000 2.661 43 D HA 0.427 5.066 4.640 -0.001 0.000 0.228 43 D C 0.238 176.800 176.300 0.437 0.000 1.210 43 D CA -0.278 53.926 54.000 0.340 0.000 0.826 43 D CB 2.561 43.493 40.800 0.221 0.000 1.542 43 D HN 0.491 nan 8.370 nan 0.000 0.447 44 A N 2.097 125.077 122.820 0.267 0.000 2.019 44 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 44 A C 1.005 178.780 177.584 0.319 0.000 1.164 44 A CA 1.228 53.386 52.037 0.202 0.000 0.644 44 A CB -0.143 18.908 19.000 0.084 0.000 0.805 44 A HN 0.639 nan 8.150 nan 0.000 0.449 48 K N 0.458 120.880 120.400 0.036 0.000 2.097 48 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 48 K C 1.543 178.102 176.600 -0.067 0.000 1.050 48 K CA 1.882 58.176 56.287 0.012 0.000 0.938 48 K CB -0.208 32.330 32.500 0.063 0.000 0.718 48 K HN 0.214 nan 8.250 nan 0.000 0.442 49 T N 0.586 115.035 114.554 -0.175 0.000 2.708 49 T HA -0.179 4.171 4.350 -0.001 0.000 0.266 49 T C 2.007 176.368 174.700 -0.565 0.000 1.037 49 T CA 1.711 63.591 62.100 -0.367 0.000 1.146 49 T CB -0.308 68.117 68.868 -0.738 0.000 0.865 49 T HN 0.237 nan 8.240 nan 0.000 0.435 50 S N 0.945 116.271 115.700 -0.622 0.000 2.365 50 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 50 S C 1.750 176.182 174.600 -0.280 0.000 1.039 50 S CA 1.772 59.656 58.200 -0.526 0.000 1.033 50 S CB -0.608 62.358 63.200 -0.389 0.000 0.887 50 S HN 0.391 nan 8.310 nan 0.000 0.447 51 D N 0.877 121.175 120.400 -0.170 0.000 2.144 51 D HA 0.004 4.643 4.640 -0.001 0.000 0.200 51 D C 1.869 178.121 176.300 -0.081 0.000 0.978 51 D CA 0.964 54.908 54.000 -0.094 0.000 0.833 51 D CB -0.375 40.397 40.800 -0.047 0.000 0.961 51 D HN 0.477 nan 8.370 nan 0.000 0.470 52 I N 1.026 121.560 120.570 -0.060 0.000 2.179 52 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 52 I C 2.443 178.555 176.117 -0.008 0.000 1.088 52 I CA 1.072 62.372 61.300 0.000 0.000 1.357 52 I CB -0.194 37.877 38.000 0.119 0.000 1.051 52 I HN -0.070 nan 8.210 nan 0.000 0.409 53 A N 0.583 123.388 122.820 -0.025 0.000 1.902 53 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 53 A C 2.252 179.768 177.584 -0.113 0.000 1.181 53 A CA 1.598 53.630 52.037 -0.009 0.000 0.623 53 A CB -0.850 18.137 19.000 -0.022 0.000 0.818 53 A HN 0.385 nan 8.150 nan 0.000 0.443 54 L N 0.033 121.180 121.223 -0.126 0.000 2.042 54 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 54 L C 1.803 178.592 176.870 -0.135 0.000 1.076 54 L CA 2.554 57.318 54.840 -0.127 0.000 0.749 54 L CB -0.682 41.321 42.059 -0.094 0.000 0.893 54 L HN 0.353 nan 8.230 nan 0.000 0.432 55 D N -1.044 119.283 120.400 -0.121 0.000 2.178 55 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 55 D C 2.178 178.371 176.300 -0.178 0.000 0.980 55 D CA 1.067 54.996 54.000 -0.119 0.000 0.842 55 D CB 0.118 40.861 40.800 -0.094 0.000 0.948 55 D HN 0.541 nan 8.370 nan 0.000 0.472 56 Q N -0.398 119.234 119.800 -0.279 0.000 2.049 56 Q HA -0.013 4.327 4.340 -0.001 0.000 0.198 56 Q C 2.456 178.132 176.000 -0.541 0.000 0.971 56 Q CA 0.771 56.249 55.803 -0.542 0.000 0.833 56 Q CB 0.088 28.334 28.738 -0.820 0.000 0.896 56 Q HN 0.328 nan 8.270 nan 0.000 0.434 57 I N 0.869 121.207 120.570 -0.387 0.000 2.394 57 I HA -0.226 3.944 4.170 -0.001 0.000 0.251 57 I C 1.834 177.896 176.117 -0.092 0.000 1.136 57 I CA 0.792 61.979 61.300 -0.188 0.000 1.425 57 I CB -0.092 37.709 38.000 -0.331 0.000 1.079 57 I HN 0.190 nan 8.210 nan 0.000 0.425 58 Q N 0.678 120.415 119.800 -0.106 0.000 2.482 58 Q HA 0.057 4.397 4.340 -0.001 0.000 0.209 58 Q C 1.578 177.559 176.000 -0.032 0.000 0.961 58 Q CA 0.869 56.641 55.803 -0.051 0.000 0.945 58 Q CB 0.253 28.961 28.738 -0.050 0.000 1.012 58 Q HN 0.659 nan 8.270 nan 0.000 0.515 59 G N 1.335 110.113 108.800 -0.036 0.000 2.159 59 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.256 59 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.256 59 G C 0.756 175.639 174.900 -0.029 0.000 0.977 59 G CA 0.452 45.548 45.100 -0.007 0.000 0.652 59 G HN 0.351 nan 8.290 nan 0.000 0.531 60 N N -0.200 118.467 118.700 -0.056 0.000 2.415 60 N HA 0.084 4.824 4.740 -0.001 0.000 0.176 60 N C 0.665 176.140 175.510 -0.060 0.000 1.042 60 N CA 0.891 53.911 53.050 -0.049 0.000 0.902 60 N CB 0.226 38.684 38.487 -0.049 0.000 0.986 60 N HN 0.386 nan 8.380 nan 0.000 0.447 61 K N 0.971 121.316 120.400 -0.091 0.000 2.477 61 K HA 0.283 4.602 4.320 -0.001 0.000 0.255 61 K C -1.039 175.490 176.600 -0.118 0.000 0.952 61 K CA -0.672 55.557 56.287 -0.097 0.000 0.826 61 K CB 1.765 34.198 32.500 -0.111 0.000 1.331 61 K HN -0.161 nan 8.250 nan 0.000 0.437 62 D N 0.975 121.329 120.400 -0.076 0.000 2.399 62 D HA 0.125 4.764 4.640 -0.001 0.000 0.241 62 D C 0.185 176.439 176.300 -0.077 0.000 1.133 62 D CA 0.211 54.194 54.000 -0.028 0.000 0.890 62 D CB 0.295 41.089 40.800 -0.011 0.000 1.201 62 D HN 0.142 nan 8.370 nan 0.000 0.432 63 F N 1.960 121.838 119.950 -0.120 0.000 2.545 63 F HA 0.131 4.658 4.527 -0.001 0.000 0.348 63 F C -1.200 174.524 175.800 -0.126 0.000 1.163 63 F CA -1.017 56.900 58.000 -0.138 0.000 1.331 63 F CB -0.133 38.738 39.000 -0.215 0.000 1.138 63 F HN 0.114 nan 8.300 nan 0.000 0.602 64 P HA 0.080 nan 4.420 nan 0.000 0.278 64 P C -0.755 176.523 177.300 -0.036 0.000 1.238 64 P CA -0.387 62.675 63.100 -0.063 0.000 0.794 64 P CB 0.739 32.351 31.700 -0.147 0.000 0.955 65 E N 1.739 121.909 120.200 -0.050 0.000 2.404 65 E HA 0.224 4.574 4.350 -0.001 0.000 0.261 65 E C 0.495 177.075 176.600 -0.033 0.000 1.074 65 E CA -0.113 56.266 56.400 -0.036 0.000 0.917 65 E CB 0.470 30.151 29.700 -0.032 0.000 0.965 65 E HN 0.458 nan 8.360 nan 0.000 0.433 66 I N -1.744 118.816 120.570 -0.017 0.000 2.892 66 I HA 0.459 4.629 4.170 -0.001 0.000 0.306 66 I C -0.832 175.291 176.117 0.011 0.000 1.078 66 I CA -1.236 60.064 61.300 -0.000 0.000 1.032 66 I CB 1.910 39.910 38.000 -0.000 0.000 1.229 66 I HN 0.058 nan 8.210 nan 0.000 0.435 67 Q N 5.227 125.041 119.800 0.024 0.000 2.330 67 Q HA 0.835 5.175 4.340 -0.001 0.000 0.269 67 Q C -1.013 174.999 176.000 0.021 0.000 1.022 67 Q CA -0.455 55.361 55.803 0.021 0.000 0.796 67 Q CB 2.464 31.216 28.738 0.024 0.000 1.271 67 Q HN 0.731 nan 8.270 nan 0.000 0.450 68 L N -2.296 118.937 121.223 0.016 0.000 2.671 68 L HA 0.709 5.048 4.340 -0.001 0.000 0.259 68 L C -1.286 175.588 176.870 0.006 0.000 1.021 68 L CA -1.389 53.457 54.840 0.010 0.000 0.871 68 L CB 1.844 43.915 42.059 0.020 0.000 1.472 68 L HN 0.225 nan 8.230 nan 0.000 0.410 69 D N 1.498 121.899 120.400 0.001 0.000 2.419 69 D HA 0.117 4.757 4.640 -0.001 0.000 0.236 69 D C -0.316 175.969 176.300 -0.024 0.000 1.165 69 D CA 0.283 54.280 54.000 -0.006 0.000 0.882 69 D CB 0.423 41.223 40.800 -0.000 0.000 1.201 69 D HN 0.457 nan 8.370 nan 0.000 0.443 70 N N 1.141 119.822 118.700 -0.032 0.000 2.452 70 N HA 0.184 4.924 4.740 -0.001 0.000 0.266 70 N C -0.295 175.156 175.510 -0.099 0.000 1.209 70 N CA 0.222 53.234 53.050 -0.062 0.000 0.929 70 N CB 0.450 38.911 38.487 -0.044 0.000 1.063 70 N HN 0.290 nan 8.380 nan 0.000 0.472 71 I N 0.556 120.999 120.570 -0.213 0.000 2.582 71 I HA 0.126 4.296 4.170 -0.001 0.000 0.292 71 I C -0.223 175.646 176.117 -0.413 0.000 1.066 71 I CA -0.905 60.225 61.300 -0.285 0.000 1.053 71 I CB 2.234 39.994 38.000 -0.401 0.000 1.241 71 I HN 0.207 nan 8.210 nan 0.000 0.421 72 D N 4.907 125.185 120.400 -0.203 0.000 2.411 72 D HA 0.138 4.778 4.640 -0.001 0.000 0.225 72 D C 0.529 176.809 176.300 -0.032 0.000 1.156 72 D CA -0.023 53.892 54.000 -0.142 0.000 0.874 72 D CB 0.577 41.344 40.800 -0.055 0.000 1.034 72 D HN 0.311 nan 8.370 nan 0.000 0.502 73 Y N 2.139 122.538 120.300 0.165 0.000 2.315 73 Y HA -0.125 4.425 4.550 -0.001 0.000 0.288 73 Y C 1.921 178.044 175.900 0.372 0.000 1.154 73 Y CA 0.716 58.933 58.100 0.195 0.000 1.229 73 Y CB -0.297 38.169 38.460 0.010 0.000 0.980 73 Y HN 0.435 nan 8.280 nan 0.000 0.540 74 N N 0.379 119.327 118.700 0.413 0.000 2.515 74 N HA -0.086 4.654 4.740 -0.001 0.000 0.191 74 N C 0.601 176.185 175.510 0.124 0.000 1.182 74 N CA 0.269 53.506 53.050 0.312 0.000 0.879 74 N CB -0.247 38.358 38.487 0.197 0.000 0.984 74 N HN 0.429 nan 8.380 nan 0.000 0.453 75 N N 0.111 118.802 118.700 -0.017 0.000 2.515 75 N HA -0.043 4.697 4.740 -0.001 0.000 0.185 75 N C -0.455 174.748 175.510 -0.512 0.000 1.109 75 N CA 0.501 53.348 53.050 -0.337 0.000 0.903 75 N CB 0.156 38.280 38.487 -0.605 0.000 0.969 75 N HN 0.302 nan 8.380 nan 0.000 0.450 76 Y N -0.213 120.200 120.300 0.188 0.000 2.509 76 Y HA 0.299 4.848 4.550 -0.001 0.000 0.341 76 Y C 1.120 177.177 175.900 0.263 0.000 1.038 76 Y CA -1.108 57.108 58.100 0.194 0.000 1.089 76 Y CB 1.422 39.977 38.460 0.157 0.000 1.241 76 Y HN -0.181 nan 8.280 nan 0.000 0.468 77 D N 0.882 121.483 120.400 0.334 0.000 2.213 77 D HA 0.029 4.668 4.640 -0.001 0.000 0.205 77 D C -0.381 176.095 176.300 0.293 0.000 0.961 77 D CA 1.159 55.308 54.000 0.248 0.000 0.853 77 D CB 0.668 41.563 40.800 0.158 0.000 0.967 77 D HN 0.219 nan 8.370 nan 0.000 0.496 78 L N 0.765 122.177 121.223 0.315 0.000 2.464 78 L HA 0.413 4.752 4.340 -0.001 0.000 0.266 78 L C -1.666 175.301 176.870 0.162 0.000 0.965 78 L CA -0.504 54.478 54.840 0.236 0.000 0.833 78 L CB 2.245 44.400 42.059 0.161 0.000 1.296 78 L HN -0.224 nan 8.230 nan 0.000 0.405 79 I N 5.985 126.607 120.570 0.087 0.000 2.382 79 I HA 0.387 4.556 4.170 -0.001 0.000 0.286 79 I C -0.820 175.284 176.117 -0.022 0.000 1.002 79 I CA -0.569 60.688 61.300 -0.072 0.000 1.135 79 I CB 1.619 39.433 38.000 -0.311 0.000 1.288 79 I HN 0.431 nan 8.210 nan 0.000 0.448 80 L N 7.287 128.532 121.223 0.037 0.000 2.275 80 L HA 0.554 4.893 4.340 -0.001 0.000 0.288 80 L C -0.412 176.573 176.870 0.191 0.000 1.046 80 L CA -0.489 54.435 54.840 0.140 0.000 0.805 80 L CB 1.327 43.563 42.059 0.296 0.000 1.193 80 L HN 0.474 nan 8.230 nan 0.000 0.426 81 I N 2.607 123.208 120.570 0.051 0.000 2.389 81 I HA 0.409 4.578 4.170 -0.001 0.000 0.288 81 I C 0.532 176.374 176.117 -0.459 0.000 0.999 81 I CA -0.336 60.931 61.300 -0.054 0.000 1.129 81 I CB 1.843 39.882 38.000 0.065 0.000 1.288 81 I HN 0.604 nan 8.210 nan 0.000 0.444 82 G N 3.394 111.772 108.800 -0.704 0.000 2.371 82 G HA2 0.598 4.558 3.960 -0.001 0.000 0.326 82 G HA3 0.598 4.558 3.960 -0.001 0.000 0.326 82 G C -0.943 173.754 174.900 -0.338 0.000 1.127 82 G CA -0.293 44.039 45.100 -1.279 0.000 0.885 82 G HN 0.511 nan 8.290 nan 0.000 0.477 83 S N 1.822 117.387 115.700 -0.224 0.000 2.570 83 S HA 0.767 5.236 4.470 -0.001 0.000 0.270 83 S C -2.925 171.678 174.600 0.005 0.000 1.149 83 S CA -1.061 57.144 58.200 0.008 0.000 0.837 83 S CB 2.404 65.701 63.200 0.161 0.000 1.124 83 S HN 0.438 nan 8.310 nan 0.000 0.465 84 P HA 0.217 nan 4.420 nan 0.000 0.272 84 P C -0.723 176.603 177.300 0.043 0.000 1.240 84 P CA -0.323 62.794 63.100 0.028 0.000 0.791 84 P CB 0.352 32.085 31.700 0.056 0.000 0.978 85 V N 2.055 122.033 119.914 0.107 0.000 2.455 85 V HA 0.073 4.192 4.120 -0.001 0.000 0.273 85 V C -0.183 176.146 176.094 0.392 0.000 1.045 85 V CA 0.128 62.541 62.300 0.189 0.000 0.976 85 V CB -0.259 31.596 31.823 0.053 0.000 0.993 85 V HN 0.534 nan 8.190 nan 0.000 0.475 86 W N 2.876 124.258 121.300 0.136 0.000 2.363 86 W HA 0.454 5.114 4.660 -0.001 0.000 0.314 86 W C 0.930 177.515 176.519 0.110 0.000 0.994 86 W CA -1.486 55.894 57.345 0.059 0.000 1.449 86 W CB 0.434 29.902 29.460 0.013 0.000 1.248 86 W HN 0.762 nan 8.180 nan 0.000 0.409 87 S N 1.481 117.334 115.700 0.255 0.000 3.631 87 S HA -0.082 4.387 4.470 -0.001 0.000 0.366 87 S C 1.261 176.019 174.600 0.264 0.000 0.993 87 S CA 1.669 59.989 58.200 0.201 0.000 1.167 87 S CB -1.357 61.932 63.200 0.148 0.000 0.909 87 S HN 1.424 nan 8.310 nan 0.000 0.478 88 G N -1.383 107.545 108.800 0.213 0.000 2.143 88 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.249 88 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.249 88 G C -0.223 174.706 174.900 0.047 0.000 0.981 88 G CA 0.548 45.719 45.100 0.118 0.000 0.665 88 G HN 0.718 nan 8.290 nan 0.000 0.528 89 Y N -0.158 120.201 120.300 0.099 0.000 2.570 89 Y HA 0.600 5.149 4.550 -0.000 0.000 0.345 89 Y C -2.100 173.709 175.900 -0.151 0.000 1.014 89 Y CA -2.451 55.553 58.100 -0.160 0.000 1.063 89 Y CB 1.866 40.229 38.460 -0.161 0.000 1.272 89 Y HN -0.049 nan 8.280 nan 0.000 0.477 90 P HA 0.139 nan 4.420 nan 0.000 0.272 90 P C -0.969 176.383 177.300 0.086 0.000 1.240 90 P CA -0.344 62.711 63.100 -0.075 0.000 0.791 90 P CB 0.440 32.053 31.700 -0.144 0.000 0.978 91 A N 1.017 123.743 122.820 -0.158 0.000 2.483 91 A HA 0.176 4.496 4.320 -0.001 0.000 0.238 91 A C 1.659 179.263 177.584 0.032 0.000 1.070 91 A CA 0.614 52.306 52.037 -0.576 0.000 0.770 91 A CB -0.859 17.415 19.000 -1.210 0.000 1.008 91 A HN 0.706 nan 8.150 nan 0.000 0.497 92 T N -0.615 114.045 114.554 0.176 0.000 2.849 92 T HA -0.070 4.279 4.350 -0.001 0.000 0.270 92 T C -0.806 174.000 174.700 0.176 0.000 1.066 92 T CA 1.564 63.870 62.100 0.342 0.000 1.130 92 T CB -1.313 67.715 68.868 0.267 0.000 0.864 92 T HN 0.516 nan 8.240 nan 0.000 0.481 93 P HA 0.025 nan 4.420 nan 0.000 0.219 93 P C 1.434 178.707 177.300 -0.045 0.000 1.146 93 P CA 0.558 63.596 63.100 -0.103 0.000 0.808 93 P CB -0.231 31.234 31.700 -0.391 0.000 0.779 94 I N -0.138 120.457 120.570 0.042 0.000 2.361 94 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 94 I C 2.206 178.340 176.117 0.027 0.000 1.133 94 I CA 1.498 62.876 61.300 0.130 0.000 1.413 94 I CB -1.268 36.918 38.000 0.310 0.000 1.073 94 I HN 0.066 nan 8.210 nan 0.000 0.424 95 K N 0.805 121.077 120.400 -0.214 0.000 2.026 95 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 95 K C 2.088 178.408 176.600 -0.466 0.000 1.048 95 K CA 1.936 57.797 56.287 -0.711 0.000 0.929 95 K CB -0.003 31.448 32.500 -1.749 0.000 0.713 95 K HN 0.208 nan 8.250 nan 0.000 0.439 96 T N 1.843 116.213 114.554 -0.307 0.000 2.746 96 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 96 T C 1.656 176.272 174.700 -0.140 0.000 1.039 96 T CA 1.337 63.320 62.100 -0.196 0.000 1.142 96 T CB -0.261 68.548 68.868 -0.099 0.000 0.866 96 T HN 0.174 nan 8.240 nan 0.000 0.444 97 L N 1.049 122.211 121.223 -0.102 0.000 1.989 97 L HA -0.025 4.314 4.340 -0.001 0.000 0.211 97 L C 2.201 178.992 176.870 -0.133 0.000 1.071 97 L CA 1.678 56.471 54.840 -0.079 0.000 0.749 97 L CB -0.799 41.237 42.059 -0.038 0.000 0.890 97 L HN 0.239 nan 8.230 nan 0.000 0.431 98 L N -0.591 120.546 121.223 -0.143 0.000 2.083 98 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 98 L C 2.288 179.057 176.870 -0.168 0.000 1.083 98 L CA 1.347 56.086 54.840 -0.168 0.000 0.752 98 L CB -0.858 41.093 42.059 -0.181 0.000 0.899 98 L HN 0.319 nan 8.230 nan 0.000 0.433 99 D N -0.392 119.898 120.400 -0.183 0.000 2.123 99 D HA -0.123 4.516 4.640 -0.001 0.000 0.196 99 D C 1.319 177.562 176.300 -0.096 0.000 0.992 99 D CA 0.863 54.770 54.000 -0.154 0.000 0.833 99 D CB -0.107 40.581 40.800 -0.186 0.000 0.954 99 D HN 0.407 nan 8.370 nan 0.000 0.455 103 N N 0.357 119.115 118.700 0.097 0.000 2.322 103 N HA 0.235 4.974 4.740 -0.001 0.000 0.194 103 N C -0.391 175.221 175.510 0.169 0.000 1.126 103 N CA -0.337 52.779 53.050 0.109 0.000 0.845 103 N CB 0.194 38.742 38.487 0.103 0.000 0.976 103 N HN 0.437 nan 8.380 nan 0.000 0.475 104 Y N 1.924 122.257 120.300 0.055 0.000 2.402 104 Y HA 0.116 4.666 4.550 -0.001 0.000 0.333 104 Y C 0.926 176.853 175.900 0.045 0.000 1.076 104 Y CA -0.363 57.783 58.100 0.076 0.000 1.299 104 Y CB 0.385 38.861 38.460 0.027 0.000 1.197 104 Y HN -0.079 nan 8.280 nan 0.000 0.517 105 R N 3.582 123.815 120.500 -0.446 0.000 2.312 105 R HA 0.194 4.534 4.340 -0.001 0.000 0.205 105 R C 1.002 176.942 176.300 -0.599 0.000 0.904 105 R CA 0.378 56.238 56.100 -0.400 0.000 1.052 105 R CB 0.366 30.560 30.300 -0.178 0.000 1.014 105 R HN 0.842 nan 8.270 nan 0.000 0.503 106 G N 0.818 108.853 108.800 -1.276 0.000 2.509 106 G HA2 0.147 4.106 3.960 -0.001 0.000 0.269 106 G HA3 0.147 4.106 3.960 -0.001 0.000 0.269 106 G C -0.596 174.064 174.900 -0.400 0.000 1.416 106 G CA -0.556 44.112 45.100 -0.719 0.000 1.052 106 G HN 0.040 nan 8.290 nan 0.000 0.542 107 E N -1.391 118.813 120.200 0.006 0.000 2.313 107 E HA 0.450 4.800 4.350 -0.001 0.000 0.272 107 E C -0.812 175.932 176.600 0.240 0.000 1.038 107 E CA -0.350 56.103 56.400 0.089 0.000 0.863 107 E CB 2.038 31.776 29.700 0.063 0.000 1.060 107 E HN 0.077 nan 8.360 nan 0.000 0.402 108 V N 1.491 121.487 119.914 0.137 0.000 2.680 108 V HA 0.733 4.852 4.120 -0.001 0.000 0.309 108 V C -0.451 175.577 176.094 -0.109 0.000 1.052 108 V CA -0.626 61.733 62.300 0.097 0.000 0.908 108 V CB 1.659 33.594 31.823 0.187 0.000 1.001 108 V HN 0.802 nan 8.190 nan 0.000 0.431 109 A N 2.612 125.257 122.820 -0.292 0.000 2.515 109 A HA 0.898 5.218 4.320 -0.001 0.000 0.296 109 A C -0.700 176.536 177.584 -0.580 0.000 1.094 109 A CA -0.586 51.031 52.037 -0.700 0.000 0.718 109 A CB 2.207 20.188 19.000 -1.697 0.000 1.307 109 A HN 0.773 nan 8.150 nan 0.000 0.408 110 S N 0.351 115.650 115.700 -0.668 0.000 2.502 110 S HA 0.764 5.233 4.470 -0.001 0.000 0.304 110 S C -0.872 173.707 174.600 -0.034 0.000 1.097 110 S CA -0.564 57.324 58.200 -0.521 0.000 1.045 110 S CB 0.230 62.699 63.200 -1.219 0.000 1.019 110 S HN 1.187 nan 8.310 nan 0.000 0.481 111 F N 3.881 123.839 119.950 0.013 0.000 2.443 111 F HA 0.850 5.376 4.527 -0.001 0.000 0.335 111 F C -0.777 174.981 175.800 -0.070 0.000 1.104 111 F CA -1.599 56.412 58.000 0.018 0.000 1.013 111 F CB 0.326 39.363 39.000 0.063 0.000 1.136 111 F HN 0.458 nan 8.300 nan 0.000 0.470 112 F N 0.254 120.094 119.950 -0.183 0.000 2.561 112 F HA 0.890 5.416 4.527 -0.001 0.000 0.321 112 F C -0.384 175.299 175.800 -0.196 0.000 1.065 112 F CA -1.054 56.706 58.000 -0.399 0.000 0.934 112 F CB 1.435 39.839 39.000 -0.993 0.000 1.215 112 F HN 0.740 nan 8.300 nan 0.000 0.471 113 T N -0.588 114.009 114.554 0.072 0.000 2.912 113 T HA 0.831 5.181 4.350 -0.001 0.000 0.288 113 T C -0.547 174.258 174.700 0.174 0.000 1.030 113 T CA -0.069 62.083 62.100 0.088 0.000 1.020 113 T CB 1.449 70.360 68.868 0.072 0.000 1.056 113 T HN 1.473 nan 8.240 nan 0.000 0.480 114 S N 0.217 116.029 115.700 0.186 0.000 2.661 114 S HA 0.677 5.147 4.470 -0.001 0.000 0.268 114 S C 0.159 174.876 174.600 0.195 0.000 1.162 114 S CA -0.541 57.795 58.200 0.227 0.000 0.817 114 S CB 0.879 64.291 63.200 0.352 0.000 1.141 114 S HN 1.507 nan 8.310 nan 0.000 0.477 115 A N -0.381 122.547 122.820 0.179 0.000 2.462 115 A HA 0.682 5.001 4.320 -0.001 0.000 0.261 115 A C 1.437 179.093 177.584 0.121 0.000 1.323 115 A CA 0.374 52.489 52.037 0.130 0.000 0.913 115 A CB -1.409 17.650 19.000 0.097 0.000 1.028 115 A HN 2.539 nan 8.150 nan 0.000 0.511 116 G N -0.955 107.967 108.800 0.204 0.000 2.179 116 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.220 116 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.220 116 G C 0.383 175.121 174.900 -0.270 0.000 0.990 116 G CA 0.627 45.781 45.100 0.090 0.000 0.646 116 G HN 1.649 nan 8.290 nan 0.000 0.517 117 T N -2.746 111.702 114.554 -0.176 0.000 2.916 117 T HA 0.599 4.948 4.350 -0.001 0.000 0.292 117 T C 0.368 174.991 174.700 -0.128 0.000 1.055 117 T CA 0.286 62.249 62.100 -0.230 0.000 1.009 117 T CB 1.828 70.649 68.868 -0.078 0.000 1.118 117 T HN 0.773 nan 8.240 nan 0.000 0.497 118 N N 0.272 118.901 118.700 -0.119 0.000 2.776 118 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 118 N C 0.580 176.097 175.510 0.012 0.000 1.111 118 N CA 1.141 54.174 53.050 -0.028 0.000 0.711 118 N CB -1.962 36.542 38.487 0.027 0.000 1.065 118 N HN 0.898 nan 8.380 nan 0.000 0.556 119 H N 0.364 119.358 119.070 -0.127 0.000 2.363 119 H HA 0.031 4.587 4.556 -0.001 0.000 0.301 119 H C 1.761 176.995 175.328 -0.156 0.000 1.074 119 H CA 1.079 56.981 56.048 -0.243 0.000 1.354 119 H CB 0.297 30.020 29.762 -0.063 0.000 1.397 119 H HN 0.255 nan 8.280 nan 0.000 0.516 120 K N 0.727 121.149 120.400 0.037 0.000 2.097 120 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 120 K C 2.453 178.975 176.600 -0.129 0.000 1.050 120 K CA 0.794 57.070 56.287 -0.018 0.000 0.938 120 K CB 0.032 32.519 32.500 -0.021 0.000 0.718 120 K HN 0.190 nan 8.250 nan 0.000 0.442 121 A N 0.799 123.512 122.820 -0.178 0.000 1.902 121 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 121 A C 2.043 179.366 177.584 -0.435 0.000 1.181 121 A CA 1.281 53.083 52.037 -0.391 0.000 0.623 121 A CB -0.769 18.079 19.000 -0.253 0.000 0.818 121 A HN 0.411 nan 8.150 nan 0.000 0.443 122 Y N 0.842 120.940 120.300 -0.337 0.000 2.128 122 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 122 Y C 2.359 178.104 175.900 -0.258 0.000 1.154 122 Y CA 2.094 59.995 58.100 -0.331 0.000 1.149 122 Y CB -0.474 37.684 38.460 -0.503 0.000 0.976 122 Y HN 0.072 nan 8.280 nan 0.000 0.505 123 V N 0.198 120.129 119.914 0.029 0.000 2.287 123 V HA -0.350 3.769 4.120 -0.001 0.000 0.248 123 V C 2.668 178.721 176.094 -0.068 0.000 1.053 123 V CA 2.332 64.674 62.300 0.071 0.000 1.027 123 V CB -1.358 30.526 31.823 0.101 0.000 0.646 123 V HN 0.659 nan 8.190 nan 0.000 0.447 124 S N -0.400 115.169 115.700 -0.218 0.000 2.383 124 S HA -0.257 4.212 4.470 -0.001 0.000 0.227 124 S C 1.827 176.243 174.600 -0.307 0.000 1.026 124 S CA 1.843 59.885 58.200 -0.263 0.000 0.981 124 S CB -0.804 62.192 63.200 -0.340 0.000 0.818 124 S HN 0.772 nan 8.310 nan 0.000 0.472 125 H N -0.509 118.316 119.070 -0.408 0.000 2.395 125 H HA 0.100 4.656 4.556 -0.000 0.000 0.299 125 H C 1.863 176.767 175.328 -0.706 0.000 1.070 125 H CA 1.296 56.965 56.048 -0.630 0.000 1.356 125 H CB -0.273 28.882 29.762 -1.012 0.000 1.401 125 H HN 0.467 nan 8.280 nan 0.000 0.524 126 F N 2.209 121.792 119.950 -0.612 0.000 2.095 126 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 126 F C 1.905 177.600 175.800 -0.175 0.000 1.104 126 F CA 1.282 59.007 58.000 -0.458 0.000 1.232 126 F CB -0.171 38.571 39.000 -0.429 0.000 0.987 126 F HN 0.061 nan 8.300 nan 0.000 0.475 127 N N 0.765 119.442 118.700 -0.039 0.000 2.104 127 N HA -0.192 4.548 4.740 -0.001 0.000 0.190 127 N C 1.722 177.176 175.510 -0.094 0.000 1.024 127 N CA 1.852 54.882 53.050 -0.034 0.000 0.853 127 N CB -0.546 37.958 38.487 0.029 0.000 1.008 127 N HN 0.525 nan 8.380 nan 0.000 0.424 128 E N -0.628 119.529 120.200 -0.072 0.000 2.072 128 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 128 E C 1.570 178.228 176.600 0.097 0.000 0.985 128 E CA 0.667 57.080 56.400 0.023 0.000 0.801 128 E CB -0.139 29.614 29.700 0.089 0.000 0.750 128 E HN 0.413 nan 8.360 nan 0.000 0.452 129 W N 0.524 121.684 121.300 -0.233 0.000 2.402 129 W HA 0.047 4.707 4.660 -0.000 0.000 0.286 129 W C 2.015 178.311 176.519 -0.372 0.000 1.221 129 W CA 0.692 57.854 57.345 -0.305 0.000 1.257 129 W CB -0.568 28.688 29.460 -0.340 0.000 1.120 129 W HN 0.011 nan 8.180 nan 0.000 0.551 130 A N -0.178 122.488 122.820 -0.256 0.000 2.337 130 A HA 0.051 4.370 4.320 -0.001 0.000 0.227 130 A C 0.192 177.698 177.584 -0.130 0.000 1.259 130 A CA -0.017 51.851 52.037 -0.281 0.000 0.870 130 A CB -0.865 17.867 19.000 -0.448 0.000 0.927 130 A HN 0.013 nan 8.150 nan 0.000 0.497 131 D N -0.641 119.708 120.400 -0.084 0.000 2.493 131 D HA 0.341 4.980 4.640 -0.001 0.000 0.240 131 D C 1.399 177.671 176.300 -0.046 0.000 1.142 131 D CA 2.007 55.978 54.000 -0.048 0.000 0.872 131 D CB 0.235 41.017 40.800 -0.029 0.000 1.173 131 D HN 0.469 nan 8.370 nan 0.000 0.467 132 G N 2.438 111.219 108.800 -0.032 0.000 2.232 132 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.226 132 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.226 132 G C 0.228 175.114 174.900 -0.023 0.000 0.996 132 G CA 0.176 45.259 45.100 -0.028 0.000 0.626 132 G HN 0.518 nan 8.290 nan 0.000 0.509 133 L N 0.535 121.746 121.223 -0.020 0.000 2.352 133 L HA 0.534 4.874 4.340 -0.001 0.000 0.269 133 L C 0.355 177.227 176.870 0.004 0.000 1.034 133 L CA -1.122 53.719 54.840 0.001 0.000 0.806 133 L CB 1.271 43.352 42.059 0.036 0.000 1.244 133 L HN 0.106 nan 8.230 nan 0.000 0.447 134 N N 1.543 120.241 118.700 -0.004 0.000 2.663 134 N HA 0.133 4.873 4.740 -0.001 0.000 0.250 134 N C -1.010 174.518 175.510 0.029 0.000 1.129 134 N CA -0.219 52.829 53.050 -0.003 0.000 0.995 134 N CB 0.316 38.780 38.487 -0.038 0.000 1.324 134 N HN 0.271 nan 8.380 nan 0.000 0.512 135 V N 5.803 125.745 119.914 0.046 0.000 2.427 135 V HA 0.109 4.228 4.120 -0.001 0.000 0.268 135 V C 1.749 177.856 176.094 0.022 0.000 1.046 135 V CA -0.335 62.005 62.300 0.066 0.000 0.970 135 V CB 0.427 32.338 31.823 0.146 0.000 1.001 135 V HN 0.623 nan 8.190 nan 0.000 0.476 136 I N 1.912 122.456 120.570 -0.043 0.000 3.783 136 I HA 0.684 4.853 4.170 -0.001 0.000 0.310 136 I C 0.786 176.885 176.117 -0.030 0.000 1.274 136 I CA 0.400 61.678 61.300 -0.036 0.000 1.294 136 I CB 0.396 38.371 38.000 -0.042 0.000 1.051 136 I HN 0.646 nan 8.210 nan 0.000 0.435 137 G N 0.321 109.049 108.800 -0.120 0.000 2.355 137 G HA2 0.491 4.450 3.960 -0.001 0.000 0.296 137 G HA3 0.491 4.450 3.960 -0.001 0.000 0.296 137 G C -1.825 173.061 174.900 -0.023 0.000 1.507 137 G CA -0.448 44.691 45.100 0.065 0.000 0.823 137 G HN -0.058 nan 8.290 nan 0.000 0.569 138 V N -0.143 119.914 119.914 0.238 0.000 2.733 138 V HA 0.928 5.048 4.120 -0.001 0.000 0.306 138 V C 0.202 176.536 176.094 0.401 0.000 1.084 138 V CA 0.093 62.542 62.300 0.249 0.000 0.905 138 V CB 1.128 33.065 31.823 0.190 0.000 1.010 138 V HN 2.140 nan 8.190 nan 0.000 0.424 139 A N 4.002 127.029 122.820 0.345 0.000 2.610 139 A HA 0.825 5.145 4.320 -0.001 0.000 0.291 139 A C -0.884 176.254 177.584 -0.744 0.000 1.086 139 A CA -0.850 51.163 52.037 -0.041 0.000 0.677 139 A CB 1.676 20.641 19.000 -0.058 0.000 1.278 139 A HN 0.773 nan 8.150 nan 0.000 0.414 140 R N 0.837 120.696 120.500 -1.069 0.000 2.490 140 R HA 0.385 4.725 4.340 -0.001 0.000 0.280 140 R C -0.216 175.718 176.300 -0.611 0.000 1.077 140 R CA 0.505 55.788 56.100 -1.362 0.000 1.065 140 R CB 0.144 29.934 30.300 -0.850 0.000 1.003 140 R HN 0.867 nan 8.270 nan 0.000 0.470 141 D N 1.204 121.339 120.400 -0.441 0.000 3.321 141 D HA -0.270 4.369 4.640 -0.001 0.000 0.178 141 D C 0.173 176.324 176.300 -0.249 0.000 1.208 141 D CA 1.821 55.686 54.000 -0.225 0.000 1.074 141 D CB -0.502 40.178 40.800 -0.201 0.000 0.560 141 D HN 0.851 nan 8.370 nan 0.000 0.618 142 D N -0.463 119.770 120.400 -0.278 0.000 2.427 142 D HA 0.104 4.743 4.640 -0.001 0.000 0.224 142 D C 1.188 177.268 176.300 -0.366 0.000 1.157 142 D CA 0.846 54.645 54.000 -0.334 0.000 0.828 142 D CB -0.420 40.210 40.800 -0.282 0.000 0.974 142 D HN 0.284 nan 8.370 nan 0.000 0.498 143 S N 0.240 115.722 115.700 -0.364 0.000 2.419 143 S HA -0.160 4.310 4.470 -0.001 0.000 0.235 143 S C 1.219 175.560 174.600 -0.432 0.000 1.019 143 S CA 0.714 58.713 58.200 -0.335 0.000 0.982 143 S CB -0.150 62.885 63.200 -0.275 0.000 0.789 143 S HN 0.168 nan 8.310 nan 0.000 0.490 144 E N 0.234 120.000 120.200 -0.723 0.000 2.660 144 E HA 0.301 4.651 4.350 -0.001 0.000 0.216 144 E C 1.382 177.217 176.600 -1.273 0.000 0.986 144 E CA -0.035 55.772 56.400 -0.988 0.000 1.037 144 E CB 0.662 29.696 29.700 -1.111 0.000 1.041 144 E HN 0.358 nan 8.360 nan 0.000 0.480 145 V N 1.526 120.932 119.914 -0.847 0.000 2.332 145 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 145 V C 1.676 177.632 176.094 -0.230 0.000 1.055 145 V CA 2.179 64.216 62.300 -0.439 0.000 1.038 145 V CB -0.227 31.434 31.823 -0.269 0.000 0.651 145 V HN 0.160 nan 8.190 nan 0.000 0.450 146 D N -0.233 120.028 120.400 -0.232 0.000 2.097 146 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 146 D C 2.146 178.395 176.300 -0.086 0.000 0.989 146 D CA 1.483 55.409 54.000 -0.124 0.000 0.827 146 D CB -0.318 40.412 40.800 -0.117 0.000 0.966 146 D HN 0.403 nan 8.370 nan 0.000 0.456 147 K N -0.121 120.184 120.400 -0.158 0.000 2.074 147 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 147 K C 1.961 178.628 176.600 0.111 0.000 1.048 147 K CA 1.197 57.447 56.287 -0.062 0.000 0.926 147 K CB -0.108 32.319 32.500 -0.122 0.000 0.713 147 K HN 0.149 nan 8.250 nan 0.000 0.444 148 W N 0.922 122.221 121.300 -0.001 0.000 2.425 148 W HA -0.049 4.611 4.660 -0.000 0.000 0.277 148 W C 2.412 178.944 176.519 0.021 0.000 1.231 148 W CA 1.143 58.497 57.345 0.015 0.000 1.248 148 W CB -1.116 28.353 29.460 0.015 0.000 1.117 148 W HN 0.276 nan 8.180 nan 0.000 0.568 149 S N -0.174 115.653 115.700 0.211 0.000 2.481 149 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 149 S C 0.960 175.621 174.600 0.101 0.000 0.996 149 S CA 0.508 58.789 58.200 0.134 0.000 0.942 149 S CB -0.032 63.214 63.200 0.077 0.000 0.768 149 S HN -0.165 nan 8.310 nan 0.000 0.520 150 K N 0.000 120.457 120.400 0.096 0.000 2.780 150 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 150 K CA 0.000 56.328 56.287 0.069 0.000 0.838 150 K CB 0.000 32.530 32.500 0.051 0.000 1.064 150 K HN 0.000 nan 8.250 nan 0.000 0.543