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 1yto_1_D DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNXG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 N N 3.257 121.961 118.700 0.007 0.000 2.430 2 N HA 0.483 5.223 4.740 0.000 0.000 0.265 2 N C -0.621 174.801 175.510 -0.146 0.000 1.100 2 N CA 0.255 53.275 53.050 -0.051 0.000 0.961 2 N CB 1.503 39.984 38.487 -0.009 0.000 1.075 2 N HN 0.319 nan 8.380 nan 0.000 0.478 3 L N 3.505 124.613 121.223 -0.192 0.000 2.333 3 L HA 0.610 4.951 4.340 0.000 0.000 0.269 3 L C -1.912 174.892 176.870 -0.110 0.000 1.010 3 L CA -1.711 53.007 54.840 -0.202 0.000 0.818 3 L CB 2.025 43.897 42.059 -0.310 0.000 1.306 3 L HN 0.299 nan 8.230 nan 0.000 0.430 4 P HA 0.464 nan 4.420 nan 0.000 0.284 4 P C -2.722 174.537 177.300 -0.068 0.000 1.292 4 P CA -1.696 61.375 63.100 -0.049 0.000 0.800 4 P CB -0.118 31.571 31.700 -0.018 0.000 1.188 5 P HA 0.087 nan 4.420 nan 0.000 0.270 5 P C 1.196 178.389 177.300 -0.178 0.000 1.223 5 P CA 0.103 63.148 63.100 -0.093 0.000 0.785 5 P CB -0.017 31.642 31.700 -0.068 0.000 0.923 6 G N 1.753 110.410 108.800 -0.239 0.000 2.705 6 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 6 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 6 G C -0.031 174.420 174.900 -0.748 0.000 1.321 6 G CA 0.179 44.965 45.100 -0.523 0.000 0.826 6 G HN 0.751 nan 8.290 nan 0.000 0.595 7 N N -0.499 117.942 118.700 -0.431 0.000 2.642 7 N HA -0.170 4.570 4.740 0.000 0.000 0.269 7 N C -0.329 175.046 175.510 -0.224 0.000 1.073 7 N CA 1.112 54.012 53.050 -0.249 0.000 0.748 7 N CB -1.285 37.123 38.487 -0.131 0.000 0.894 7 N HN 0.517 nan 8.380 nan 0.000 0.548 8 Y N -0.322 120.009 120.300 0.051 0.000 2.442 8 Y HA 0.178 4.728 4.550 0.000 0.000 0.250 8 Y C 2.067 177.995 175.900 0.047 0.000 1.113 8 Y CA -0.216 57.918 58.100 0.057 0.000 1.273 8 Y CB 0.112 38.612 38.460 0.066 0.000 1.138 8 Y HN 0.226 nan 8.280 nan 0.000 0.522 9 K N 1.622 122.115 120.400 0.154 0.000 1.988 9 K HA -0.177 4.143 4.320 0.000 0.000 0.221 9 K C 0.186 176.836 176.600 0.083 0.000 1.053 9 K CA 1.484 57.832 56.287 0.102 0.000 0.959 9 K CB -0.189 32.347 32.500 0.060 0.000 0.728 9 K HN 0.196 nan 8.250 nan 0.000 0.447 10 K N 1.238 121.677 120.400 0.065 0.000 2.098 10 K HA 0.235 4.555 4.320 0.000 0.000 0.257 10 K C -2.266 174.369 176.600 0.059 0.000 0.999 10 K CA -1.946 54.370 56.287 0.049 0.000 0.924 10 K CB 0.994 33.514 32.500 0.032 0.000 1.028 10 K HN 0.233 nan 8.250 nan 0.000 0.466 11 P HA 0.097 nan 4.420 nan 0.000 0.273 11 P C -0.901 176.425 177.300 0.045 0.000 1.250 11 P CA -0.079 63.044 63.100 0.037 0.000 0.793 11 P CB 0.793 32.499 31.700 0.011 0.000 1.011 12 K N -0.011 120.419 120.400 0.050 0.000 2.499 12 K HA 0.576 4.896 4.320 0.000 0.000 0.277 12 K C -0.525 176.118 176.600 0.072 0.000 1.025 12 K CA -0.815 55.514 56.287 0.069 0.000 0.900 12 K CB 1.361 33.921 32.500 0.101 0.000 1.494 12 K HN 0.416 nan 8.250 nan 0.000 0.442 13 L N 1.442 122.737 121.223 0.121 0.000 2.342 13 L HA 0.578 4.918 4.340 0.000 0.000 0.271 13 L C -0.400 176.642 176.870 0.287 0.000 1.008 13 L CA -1.069 53.884 54.840 0.189 0.000 0.818 13 L CB 1.244 43.424 42.059 0.201 0.000 1.296 13 L HN 0.271 nan 8.230 nan 0.000 0.427 14 L N 2.727 124.146 121.223 0.328 0.000 2.324 14 L HA 0.340 4.680 4.340 0.000 0.000 0.274 14 L C -1.147 176.040 176.870 0.529 0.000 1.012 14 L CA -0.536 54.517 54.840 0.354 0.000 0.859 14 L CB 1.104 43.197 42.059 0.057 0.000 1.224 14 L HN 0.462 nan 8.230 nan 0.000 0.429 15 Y N 3.939 124.439 120.300 0.333 0.000 2.425 15 Y HA 0.241 4.791 4.550 0.000 0.000 0.347 15 Y C 0.248 176.139 175.900 -0.015 0.000 0.976 15 Y CA -0.622 57.463 58.100 -0.025 0.000 1.190 15 Y CB 0.927 39.264 38.460 -0.206 0.000 1.136 15 Y HN 0.641 nan 8.280 nan 0.000 0.517 16 C N 5.031 123.948 119.300 -0.639 0.000 2.637 16 C HA 0.161 4.621 4.460 0.000 0.000 0.418 16 C C 1.704 176.078 174.990 -1.027 0.000 1.319 16 C CA 0.190 58.601 59.018 -1.011 0.000 1.949 16 C CB -0.204 27.024 27.740 -0.854 0.000 2.639 16 C HN 1.073 nan 8.230 nan 0.000 0.594 17 S N 3.721 118.953 115.700 -0.779 0.000 2.465 17 S HA -0.098 4.372 4.470 0.000 0.000 0.241 17 S C 0.926 175.260 174.600 -0.443 0.000 1.000 17 S CA 0.914 58.789 58.200 -0.542 0.000 0.964 17 S CB -0.514 62.376 63.200 -0.516 0.000 0.763 17 S HN 0.840 nan 8.310 nan 0.000 0.512 21 H N -0.810 117.990 119.070 -0.450 0.000 2.895 21 H HA 0.674 5.230 4.556 0.000 0.000 0.373 21 H C -1.188 173.964 175.328 -0.292 0.000 1.174 21 H CA -0.863 55.050 56.048 -0.225 0.000 1.144 21 H CB 1.418 31.141 29.762 -0.066 0.000 1.793 21 H HN 0.026 nan 8.280 nan 0.000 0.551 22 F N 1.233 121.344 119.950 0.268 0.000 2.404 22 F HA 0.193 4.720 4.527 0.000 0.000 0.345 22 F C 0.220 176.139 175.800 0.199 0.000 1.110 22 F CA -0.865 57.288 58.000 0.255 0.000 1.130 22 F CB 0.703 39.834 39.000 0.219 0.000 1.129 22 F HN 0.271 nan 8.300 nan 0.000 0.500 23 L N 4.821 126.244 121.223 0.334 0.000 2.499 23 L HA 0.184 4.524 4.340 0.000 0.000 0.273 23 L C -0.033 176.918 176.870 0.135 0.000 1.195 23 L CA 0.447 55.390 54.840 0.172 0.000 0.882 23 L CB 0.035 42.087 42.059 -0.012 0.000 1.133 23 L HN 0.708 nan 8.230 nan 0.000 0.483 24 R N 5.555 126.112 120.500 0.096 0.000 2.575 24 R HA 0.596 4.936 4.340 0.000 0.000 0.293 24 R C -1.460 174.859 176.300 0.031 0.000 0.983 24 R CA -0.653 55.498 56.100 0.085 0.000 0.887 24 R CB 1.047 31.419 30.300 0.120 0.000 1.184 24 R HN 0.756 nan 8.270 nan 0.000 0.445 25 I N 6.634 127.217 120.570 0.022 0.000 2.371 25 I HA 0.231 4.401 4.170 0.000 0.000 0.282 25 I C -0.132 175.946 176.117 -0.064 0.000 1.031 25 I CA -0.652 60.637 61.300 -0.019 0.000 1.180 25 I CB 1.262 39.241 38.000 -0.035 0.000 1.336 25 I HN 0.446 nan 8.210 nan 0.000 0.467 26 L N 7.510 128.664 121.223 -0.115 0.000 2.453 26 L HA 0.222 4.562 4.340 0.000 0.000 0.261 26 L C -1.258 175.469 176.870 -0.239 0.000 1.179 26 L CA -1.329 53.348 54.840 -0.272 0.000 0.813 26 L CB 0.327 42.281 42.059 -0.175 0.000 1.110 26 L HN 0.285 nan 8.230 nan 0.000 0.466 27 P HA -0.195 nan 4.420 nan 0.000 0.216 27 P C 0.652 177.908 177.300 -0.073 0.000 1.150 27 P CA 1.276 64.281 63.100 -0.159 0.000 0.843 27 P CB -0.007 31.607 31.700 -0.143 0.000 0.787 28 D N -1.886 118.473 120.400 -0.069 0.000 2.378 28 D HA 0.019 4.659 4.640 0.000 0.000 0.227 28 D C 1.369 177.671 176.300 0.003 0.000 1.012 28 D CA 1.002 54.987 54.000 -0.025 0.000 0.905 28 D CB -1.110 39.676 40.800 -0.023 0.000 0.895 28 D HN 0.264 nan 8.370 nan 0.000 0.532 29 G N -1.103 107.698 108.800 0.001 0.000 2.157 29 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 29 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 29 G C 0.290 175.232 174.900 0.071 0.000 0.982 29 G CA 0.217 45.349 45.100 0.054 0.000 0.650 29 G HN 0.470 nan 8.290 nan 0.000 0.527 30 T N 0.334 114.902 114.554 0.024 0.000 2.913 30 T HA 0.591 4.941 4.350 0.000 0.000 0.287 30 T C 0.189 174.897 174.700 0.014 0.000 1.008 30 T CA -0.137 61.979 62.100 0.027 0.000 1.067 30 T CB 2.509 71.379 68.868 0.003 0.000 0.996 30 T HN 0.485 nan 8.240 nan 0.000 0.513 31 V N 3.753 123.682 119.914 0.024 0.000 2.604 31 V HA 0.662 4.782 4.120 0.000 0.000 0.305 31 V C -0.552 175.545 176.094 0.006 0.000 1.043 31 V CA -0.660 61.645 62.300 0.009 0.000 0.888 31 V CB 1.947 33.774 31.823 0.008 0.000 0.995 31 V HN 1.133 nan 8.190 nan 0.000 0.429 32 D N 2.629 123.034 120.400 0.008 0.000 3.182 32 D HA 0.433 5.073 4.640 0.000 0.000 0.352 32 D C -0.410 175.904 176.300 0.023 0.000 1.421 32 D CA -0.161 53.837 54.000 -0.002 0.000 0.912 32 D CB 1.525 42.320 40.800 -0.008 0.000 1.461 32 D HN 0.766 nan 8.370 nan 0.000 0.548 33 G N -1.327 107.468 108.800 -0.009 0.000 2.495 33 G HA2 0.544 4.504 3.960 0.000 0.000 0.318 33 G HA3 0.544 4.504 3.960 0.000 0.000 0.318 33 G C -1.266 173.772 174.900 0.230 0.000 1.257 33 G CA -0.418 44.727 45.100 0.075 0.000 0.962 33 G HN 0.507 nan 8.290 nan 0.000 0.483 34 T N -0.208 114.569 114.554 0.372 0.000 2.900 34 T HA 0.422 4.772 4.350 0.000 0.000 0.295 34 T C 0.823 175.756 174.700 0.389 0.000 1.044 34 T CA -0.724 61.598 62.100 0.370 0.000 0.995 34 T CB 1.473 70.489 68.868 0.247 0.000 1.072 34 T HN 0.412 nan 8.240 nan 0.000 0.473 35 R N 1.439 122.077 120.500 0.232 0.000 2.300 35 R HA 0.122 4.463 4.340 0.000 0.000 0.199 35 R C -0.251 176.223 176.300 0.291 0.000 0.920 35 R CA -0.051 56.158 56.100 0.183 0.000 1.046 35 R CB 0.101 30.391 30.300 -0.017 0.000 0.984 35 R HN 0.536 nan 8.270 nan 0.000 0.493 36 D N 1.340 121.866 120.400 0.210 0.000 2.352 36 D HA 0.015 4.655 4.640 0.000 0.000 0.245 36 D C 0.927 177.226 176.300 -0.003 0.000 1.224 36 D CA -0.052 54.010 54.000 0.103 0.000 0.879 36 D CB 0.756 41.595 40.800 0.066 0.000 1.057 36 D HN -0.116 nan 8.370 nan 0.000 0.491 37 R N 2.145 122.580 120.500 -0.108 0.000 2.285 37 R HA -0.086 4.255 4.340 0.000 0.000 0.213 37 R C 1.412 177.552 176.300 -0.265 0.000 1.068 37 R CA 1.122 56.972 56.100 -0.417 0.000 1.004 37 R CB 0.104 30.180 30.300 -0.373 0.000 0.873 37 R HN 0.455 nan 8.270 nan 0.000 0.467 38 S N -0.766 114.853 115.700 -0.136 0.000 2.593 38 S HA -0.030 4.440 4.470 0.000 0.000 0.217 38 S C 0.481 175.024 174.600 -0.095 0.000 0.966 38 S CA -0.353 57.785 58.200 -0.103 0.000 0.914 38 S CB 0.010 63.173 63.200 -0.062 0.000 0.776 38 S HN 0.213 nan 8.310 nan 0.000 0.523 39 D N 1.836 122.184 120.400 -0.086 0.000 2.472 39 D HA -0.058 4.582 4.640 0.000 0.000 0.237 39 D C 0.505 176.739 176.300 -0.111 0.000 1.141 39 D CA 0.364 54.332 54.000 -0.053 0.000 0.875 39 D CB 0.691 41.498 40.800 0.012 0.000 1.192 39 D HN 0.468 nan 8.370 nan 0.000 0.450 40 Q N 1.934 121.625 119.800 -0.182 0.000 2.319 40 Q HA -0.037 4.304 4.340 0.000 0.000 0.202 40 Q C 0.272 176.015 176.000 -0.429 0.000 0.896 40 Q CA 0.285 55.900 55.803 -0.314 0.000 0.942 40 Q CB 0.221 28.726 28.738 -0.388 0.000 1.083 40 Q HN 0.550 nan 8.270 nan 0.000 0.510 41 H N -0.777 118.279 119.070 -0.024 0.000 2.592 41 H HA 0.150 4.706 4.556 0.000 0.000 0.279 41 H C 1.203 176.521 175.328 -0.016 0.000 1.089 41 H CA -0.005 56.030 56.048 -0.021 0.000 1.150 41 H CB 0.513 30.269 29.762 -0.010 0.000 1.575 41 H HN 0.324 nan 8.280 nan 0.000 0.547 42 I N -2.267 118.330 120.570 0.044 0.000 3.968 42 I HA 0.186 4.356 4.170 0.000 0.000 0.328 42 I C -0.216 175.906 176.117 0.008 0.000 1.290 42 I CA -0.221 61.107 61.300 0.046 0.000 1.163 42 I CB 0.300 38.325 38.000 0.042 0.000 1.024 42 I HN -0.110 nan 8.210 nan 0.000 0.413 43 Q N 3.069 122.853 119.800 -0.027 0.000 2.281 43 Q HA 0.546 4.886 4.340 0.000 0.000 0.267 43 Q C -0.869 175.115 176.000 -0.026 0.000 1.053 43 Q CA 0.682 56.466 55.803 -0.032 0.000 0.905 43 Q CB 1.108 29.814 28.738 -0.053 0.000 1.195 43 Q HN 0.462 nan 8.270 nan 0.000 0.398 44 L N 1.714 122.927 121.223 -0.016 0.000 2.354 44 L HA 0.585 4.925 4.340 0.000 0.000 0.269 44 L C -0.377 176.484 176.870 -0.014 0.000 1.005 44 L CA -1.334 53.485 54.840 -0.034 0.000 0.819 44 L CB 1.822 43.849 42.059 -0.054 0.000 1.311 44 L HN 0.358 nan 8.230 nan 0.000 0.423 45 Q N 2.241 122.025 119.800 -0.027 0.000 2.341 45 Q HA 0.581 4.921 4.340 0.000 0.000 0.268 45 Q C -1.601 174.415 176.000 0.028 0.000 1.013 45 Q CA -0.325 55.483 55.803 0.009 0.000 0.798 45 Q CB 1.601 30.333 28.738 -0.010 0.000 1.253 45 Q HN 0.452 nan 8.270 nan 0.000 0.457 46 L N 2.366 123.635 121.223 0.076 0.000 2.343 46 L HA 0.765 5.105 4.340 0.000 0.000 0.275 46 L C -0.320 176.516 176.870 -0.057 0.000 1.056 46 L CA 0.036 54.906 54.840 0.049 0.000 0.804 46 L CB 1.917 44.068 42.059 0.154 0.000 1.203 46 L HN 0.856 nan 8.230 nan 0.000 0.440 47 S N 0.640 116.233 115.700 -0.179 0.000 2.541 47 S HA 0.902 5.372 4.470 0.000 0.000 0.271 47 S C -0.957 173.420 174.600 -0.372 0.000 1.133 47 S CA -0.783 57.271 58.200 -0.242 0.000 0.876 47 S CB 1.699 64.929 63.200 0.050 0.000 1.105 47 S HN 0.777 nan 8.310 nan 0.000 0.470 48 A N 1.132 123.697 122.820 -0.425 0.000 2.260 48 A HA 0.692 5.012 4.320 0.000 0.000 0.314 48 A C 0.643 178.176 177.584 -0.085 0.000 1.257 48 A CA -0.511 51.364 52.037 -0.269 0.000 0.871 48 A CB 0.803 19.705 19.000 -0.163 0.000 1.166 48 A HN 0.947 nan 8.150 nan 0.000 0.522 49 E N 1.436 121.574 120.200 -0.102 0.000 2.190 49 E HA 0.128 4.479 4.350 0.000 0.000 0.191 49 E C 0.091 176.679 176.600 -0.019 0.000 0.978 49 E CA 1.237 57.608 56.400 -0.047 0.000 0.839 49 E CB 0.288 29.909 29.700 -0.131 0.000 0.787 49 E HN 0.603 nan 8.360 nan 0.000 0.473 50 S N -1.222 114.467 115.700 -0.019 0.000 2.596 50 S HA 0.386 4.856 4.470 0.000 0.000 0.270 50 S C -1.168 173.477 174.600 0.076 0.000 1.155 50 S CA -0.854 57.364 58.200 0.030 0.000 0.827 50 S CB 1.823 65.035 63.200 0.020 0.000 1.130 50 S HN -0.047 nan 8.310 nan 0.000 0.467 51 V N 2.108 122.102 119.914 0.133 0.000 2.557 51 V HA 0.359 4.480 4.120 0.000 0.000 0.301 51 V C 1.587 177.814 176.094 0.220 0.000 1.026 51 V CA 1.340 63.759 62.300 0.197 0.000 1.137 51 V CB -0.427 31.567 31.823 0.284 0.000 0.917 51 V HN 1.480 nan 8.190 nan 0.000 0.484 52 G N 3.549 112.425 108.800 0.127 0.000 2.184 52 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 52 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 52 G C 0.020 174.980 174.900 0.100 0.000 0.975 52 G CA 0.368 45.509 45.100 0.069 0.000 0.642 52 G HN 0.731 nan 8.290 nan 0.000 0.536 53 E N -0.035 120.208 120.200 0.071 0.000 2.158 53 E HA 0.568 4.918 4.350 0.000 0.000 0.271 53 E C 0.159 176.716 176.600 -0.071 0.000 0.911 53 E CA -0.356 56.045 56.400 0.003 0.000 0.767 53 E CB 2.522 32.188 29.700 -0.056 0.000 1.120 53 E HN 0.754 nan 8.360 nan 0.000 0.405 54 V N 0.447 120.336 119.914 -0.041 0.000 3.141 54 V HA 0.592 4.712 4.120 0.000 0.000 0.312 54 V C -1.435 174.587 176.094 -0.119 0.000 1.157 54 V CA -0.771 61.468 62.300 -0.102 0.000 1.041 54 V CB 1.389 33.231 31.823 0.031 0.000 1.071 54 V HN 0.503 nan 8.190 nan 0.000 0.441 55 Y N 1.207 121.536 120.300 0.047 0.000 2.429 55 Y HA 0.753 5.304 4.550 0.000 0.000 0.342 55 Y C 0.047 175.993 175.900 0.077 0.000 1.004 55 Y CA -1.350 56.828 58.100 0.129 0.000 1.075 55 Y CB 2.034 40.584 38.460 0.151 0.000 1.214 55 Y HN 0.581 nan 8.280 nan 0.000 0.455 56 I N 4.139 124.871 120.570 0.269 0.000 2.420 56 I HA 0.346 4.516 4.170 0.000 0.000 0.282 56 I C -0.593 175.529 176.117 0.008 0.000 1.019 56 I CA -0.743 60.569 61.300 0.020 0.000 1.130 56 I CB 1.382 39.252 38.000 -0.216 0.000 1.262 56 I HN 0.407 nan 8.210 nan 0.000 0.454 57 K N 4.331 124.674 120.400 -0.094 0.000 2.259 57 K HA 0.436 4.756 4.320 0.000 0.000 0.252 57 K C -0.440 176.027 176.600 -0.223 0.000 0.936 57 K CA -0.419 55.674 56.287 -0.323 0.000 0.810 57 K CB 2.170 34.283 32.500 -0.644 0.000 1.143 57 K HN 0.486 nan 8.250 nan 0.000 0.427 58 S N 1.272 116.842 115.700 -0.217 0.000 2.531 58 S HA -0.001 4.469 4.470 0.000 0.000 0.279 58 S C 1.205 175.734 174.600 -0.119 0.000 1.305 58 S CA -0.148 57.983 58.200 -0.115 0.000 1.058 58 S CB 0.561 63.724 63.200 -0.060 0.000 0.899 58 S HN 0.714 nan 8.310 nan 0.000 0.493 59 T N 1.461 115.968 114.554 -0.078 0.000 3.113 59 T HA 0.092 4.442 4.350 0.000 0.000 0.256 59 T C 1.200 175.866 174.700 -0.057 0.000 1.131 59 T CA 0.701 62.758 62.100 -0.070 0.000 1.074 59 T CB -0.044 68.792 68.868 -0.053 0.000 0.944 59 T HN 0.600 nan 8.240 nan 0.000 0.516 60 E N 1.822 121.997 120.200 -0.040 0.000 2.251 60 E HA 0.038 4.389 4.350 0.000 0.000 0.194 60 E C 2.035 178.644 176.600 0.015 0.000 0.964 60 E CA 1.176 57.561 56.400 -0.024 0.000 0.868 60 E CB 0.050 29.716 29.700 -0.057 0.000 0.828 60 E HN 0.640 nan 8.360 nan 0.000 0.481 61 T N -4.248 110.317 114.554 0.018 0.000 3.003 61 T HA 0.331 4.681 4.350 0.000 0.000 0.261 61 T C 1.491 176.161 174.700 -0.049 0.000 1.003 61 T CA 0.443 62.548 62.100 0.008 0.000 0.917 61 T CB 0.532 69.418 68.868 0.030 0.000 1.084 61 T HN 0.254 nan 8.240 nan 0.000 0.522 62 G N 1.627 110.360 108.800 -0.111 0.000 2.168 62 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 62 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 62 G C -0.084 174.634 174.900 -0.302 0.000 0.977 62 G CA 0.402 45.384 45.100 -0.197 0.000 0.659 62 G HN 0.712 nan 8.290 nan 0.000 0.533 63 Q N -0.849 118.825 119.800 -0.210 0.000 2.354 63 Q HA 0.543 4.883 4.340 0.000 0.000 0.244 63 Q C -0.599 175.216 176.000 -0.309 0.000 0.969 63 Q CA -0.164 55.548 55.803 -0.151 0.000 0.885 63 Q CB 0.673 29.381 28.738 -0.050 0.000 1.241 63 Q HN 0.430 nan 8.270 nan 0.000 0.461 64 Y N 0.714 120.981 120.300 -0.055 0.000 2.341 64 Y HA 0.267 4.817 4.550 0.000 0.000 0.337 64 Y C -0.075 175.783 175.900 -0.071 0.000 1.014 64 Y CA -0.987 57.084 58.100 -0.048 0.000 1.111 64 Y CB 0.922 39.351 38.460 -0.052 0.000 1.194 64 Y HN 0.511 nan 8.280 nan 0.000 0.462 65 L N 3.184 124.457 121.223 0.083 0.000 2.483 65 L HA 0.536 4.877 4.340 0.000 0.000 0.276 65 L C -0.131 176.829 176.870 0.150 0.000 1.213 65 L CA 0.486 55.329 54.840 0.005 0.000 0.843 65 L CB -0.040 41.941 42.059 -0.130 0.000 1.107 65 L HN 0.789 nan 8.230 nan 0.000 0.487 66 A N 5.782 128.579 122.820 -0.037 0.000 2.599 66 A HA 0.730 5.050 4.320 0.000 0.000 0.290 66 A C -1.329 176.307 177.584 0.086 0.000 1.101 66 A CA -0.600 51.413 52.037 -0.040 0.000 0.674 66 A CB 1.283 19.958 19.000 -0.541 0.000 1.277 66 A HN 0.778 nan 8.150 nan 0.000 0.419 67 M N 2.120 121.882 119.600 0.270 0.000 2.213 67 M HA 0.435 4.915 4.480 0.000 0.000 0.286 67 M C -1.270 175.302 176.300 0.454 0.000 1.008 67 M CA -0.543 54.993 55.300 0.394 0.000 0.937 67 M CB 1.367 34.215 32.600 0.413 0.000 1.600 67 M HN 0.967 nan 8.290 nan 0.000 0.450 68 D N 1.916 122.585 120.400 0.450 0.000 2.414 68 D HA 0.069 4.709 4.640 0.000 0.000 0.259 68 D C 0.835 177.307 176.300 0.287 0.000 1.269 68 D CA -0.161 54.029 54.000 0.317 0.000 1.028 68 D CB 0.317 41.176 40.800 0.099 0.000 1.093 68 D HN 0.578 nan 8.370 nan 0.000 0.545 69 T N -1.828 112.874 114.554 0.247 0.000 2.946 69 T HA -0.134 4.216 4.350 0.000 0.000 0.271 69 T C 0.487 175.322 174.700 0.224 0.000 1.104 69 T CA 1.143 63.402 62.100 0.266 0.000 1.114 69 T CB -0.489 68.498 68.868 0.198 0.000 0.867 69 T HN 0.328 nan 8.240 nan 0.000 0.513 70 D N -0.172 120.290 120.400 0.103 0.000 2.368 70 D HA 0.276 4.916 4.640 0.000 0.000 0.218 70 D C 1.384 177.512 176.300 -0.287 0.000 1.112 70 D CA 0.610 54.600 54.000 -0.017 0.000 0.834 70 D CB 0.125 40.908 40.800 -0.028 0.000 0.953 70 D HN 0.527 nan 8.370 nan 0.000 0.505 71 G N 1.124 109.724 108.800 -0.332 0.000 2.143 71 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 71 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 71 G C 0.215 174.975 174.900 -0.232 0.000 0.991 71 G CA -0.132 44.589 45.100 -0.633 0.000 0.689 71 G HN 0.331 nan 8.290 nan 0.000 0.522 72 L N 0.467 121.658 121.223 -0.052 0.000 2.289 72 L HA 0.567 4.907 4.340 0.000 0.000 0.285 72 L C 1.001 177.981 176.870 0.184 0.000 1.049 72 L CA -0.980 53.878 54.840 0.030 0.000 0.804 72 L CB 1.308 43.377 42.059 0.017 0.000 1.195 72 L HN 0.020 nan 8.230 nan 0.000 0.428 73 L N 4.164 125.482 121.223 0.158 0.000 2.371 73 L HA 0.366 4.706 4.340 0.000 0.000 0.272 73 L C -0.636 176.387 176.870 0.255 0.000 1.124 73 L CA -0.279 54.675 54.840 0.190 0.000 0.816 73 L CB 0.515 42.626 42.059 0.087 0.000 1.129 73 L HN 0.508 nan 8.230 nan 0.000 0.448 74 Y N 0.274 120.623 120.300 0.082 0.000 2.656 74 Y HA 0.700 5.250 4.550 0.000 0.000 0.334 74 Y C -0.318 175.628 175.900 0.076 0.000 1.179 74 Y CA -1.542 56.593 58.100 0.059 0.000 1.050 74 Y CB 1.082 39.574 38.460 0.054 0.000 1.308 74 Y HN 0.464 nan 8.280 nan 0.000 0.456 75 G N 1.211 110.044 108.800 0.054 0.000 2.320 75 G HA2 0.440 4.400 3.960 0.000 0.000 0.300 75 G HA3 0.440 4.400 3.960 0.000 0.000 0.300 75 G C -0.989 173.952 174.900 0.068 0.000 1.126 75 G CA -0.483 44.601 45.100 -0.028 0.000 0.896 75 G HN 0.715 nan 8.290 nan 0.000 0.436 76 S N 1.431 117.119 115.700 -0.020 0.000 2.508 76 S HA 0.219 4.689 4.470 0.000 0.000 0.284 76 S C 1.198 175.905 174.600 0.178 0.000 1.192 76 S CA -0.654 57.633 58.200 0.146 0.000 1.070 76 S CB 1.413 64.663 63.200 0.083 0.000 1.004 76 S HN 0.565 nan 8.310 nan 0.000 0.493 77 Q N 1.756 121.654 119.800 0.164 0.000 2.119 77 Q HA 0.005 4.346 4.340 0.000 0.000 0.201 77 Q C 0.973 177.083 176.000 0.182 0.000 0.972 77 Q CA 1.210 57.097 55.803 0.140 0.000 0.847 77 Q CB -0.362 28.433 28.738 0.095 0.000 0.903 77 Q HN 0.891 nan 8.270 nan 0.000 0.433 78 T N -1.189 113.438 114.554 0.121 0.000 2.908 78 T HA 0.530 4.880 4.350 0.000 0.000 0.290 78 T C -2.750 171.842 174.700 -0.180 0.000 1.034 78 T CA -2.214 59.890 62.100 0.007 0.000 1.010 78 T CB 2.611 71.467 68.868 -0.020 0.000 1.068 78 T HN -0.146 nan 8.240 nan 0.000 0.481 79 P HA 0.313 nan 4.420 nan 0.000 0.275 79 P C -1.134 176.003 177.300 -0.272 0.000 1.227 79 P CA -0.249 62.422 63.100 -0.716 0.000 0.781 79 P CB 0.564 31.502 31.700 -1.271 0.000 0.906 80 N N -0.563 118.069 118.700 -0.113 0.000 3.106 80 N HA 0.070 4.811 4.740 0.000 0.000 0.253 80 N C 0.844 176.365 175.510 0.019 0.000 1.506 80 N CA -0.881 52.156 53.050 -0.023 0.000 0.876 80 N CB 0.189 38.680 38.487 0.005 0.000 1.452 80 N HN 0.379 nan 8.380 nan 0.000 0.542 81 E N -0.496 119.701 120.200 -0.005 0.000 2.233 81 E HA -0.286 4.064 4.350 0.000 0.000 0.199 81 E C 0.208 176.757 176.600 -0.084 0.000 1.004 81 E CA 1.551 57.924 56.400 -0.046 0.000 0.819 81 E CB -0.342 29.322 29.700 -0.060 0.000 0.738 81 E HN 0.725 nan 8.360 nan 0.000 0.478 82 E N -0.302 119.879 120.200 -0.030 0.000 2.481 82 E HA -0.006 4.344 4.350 0.000 0.000 0.195 82 E C 1.369 177.887 176.600 -0.137 0.000 1.047 82 E CA 0.444 56.822 56.400 -0.036 0.000 0.867 82 E CB 0.163 29.946 29.700 0.138 0.000 0.858 82 E HN 0.395 nan 8.360 nan 0.000 0.513 83 C N 0.565 119.826 119.300 -0.066 0.000 2.780 83 C HA 0.219 4.679 4.460 0.000 0.000 0.267 83 C C 1.049 176.029 174.990 -0.018 0.000 1.266 83 C CA -0.500 58.558 59.018 0.067 0.000 1.709 83 C CB -0.602 27.271 27.740 0.223 0.000 1.975 83 C HN 0.242 nan 8.230 nan 0.000 0.582 84 L N 1.256 122.307 121.223 -0.287 0.000 2.331 84 L HA 0.410 4.750 4.340 0.000 0.000 0.278 84 L C -0.683 175.868 176.870 -0.531 0.000 1.106 84 L CA 0.345 54.955 54.840 -0.384 0.000 0.824 84 L CB 0.384 42.233 42.059 -0.349 0.000 1.142 84 L HN 0.144 nan 8.230 nan 0.000 0.443 85 F N 2.823 122.739 119.950 -0.057 0.000 2.551 85 F HA 0.470 4.997 4.527 0.000 0.000 0.316 85 F C -0.246 175.597 175.800 0.072 0.000 1.089 85 F CA -0.726 57.306 58.000 0.053 0.000 0.915 85 F CB 1.661 40.747 39.000 0.143 0.000 1.186 85 F HN 0.143 nan 8.300 nan 0.000 0.456 86 L N 2.394 123.763 121.223 0.244 0.000 2.283 86 L HA 0.322 4.663 4.340 0.000 0.000 0.287 86 L C 0.073 177.027 176.870 0.139 0.000 1.073 86 L CA -0.238 54.691 54.840 0.149 0.000 0.822 86 L CB 0.752 42.864 42.059 0.088 0.000 1.186 86 L HN 0.634 nan 8.230 nan 0.000 0.436 87 E N 5.166 125.428 120.200 0.104 0.000 2.152 87 E HA 0.271 4.621 4.350 0.000 0.000 0.285 87 E C -0.786 175.744 176.600 -0.116 0.000 1.043 87 E CA -0.651 55.691 56.400 -0.095 0.000 0.839 87 E CB 0.608 30.374 29.700 0.111 0.000 1.069 87 E HN 0.428 nan 8.360 nan 0.000 0.399 88 R N 3.341 123.747 120.500 -0.156 0.000 2.795 88 R HA 0.365 4.705 4.340 0.000 0.000 0.275 88 R C -0.661 175.619 176.300 -0.033 0.000 0.981 88 R CA -1.135 54.928 56.100 -0.062 0.000 0.917 88 R CB 1.250 31.581 30.300 0.052 0.000 1.202 88 R HN 0.533 nan 8.270 nan 0.000 0.469 89 L N 1.300 122.513 121.223 -0.016 0.000 2.436 89 L HA 0.279 4.619 4.340 0.000 0.000 0.265 89 L C -0.246 176.672 176.870 0.080 0.000 1.168 89 L CA 0.415 55.266 54.840 0.019 0.000 0.815 89 L CB 0.551 42.600 42.059 -0.017 0.000 1.109 89 L HN 0.615 nan 8.230 nan 0.000 0.462 90 E N 2.299 122.571 120.200 0.120 0.000 2.321 90 E HA 0.299 4.649 4.350 0.000 0.000 0.278 90 E C -0.871 175.824 176.600 0.159 0.000 0.902 90 E CA -0.274 56.219 56.400 0.155 0.000 0.758 90 E CB 1.076 30.900 29.700 0.207 0.000 1.213 90 E HN 0.606 nan 8.360 nan 0.000 0.426 91 E N 2.989 123.244 120.200 0.091 0.000 2.539 91 E HA -0.342 4.008 4.350 0.000 0.000 0.253 91 E C -0.412 176.119 176.600 -0.116 0.000 1.145 91 E CA 0.786 57.222 56.400 0.061 0.000 0.738 91 E CB -1.474 28.354 29.700 0.214 0.000 1.308 91 E HN 0.795 nan 8.360 nan 0.000 0.409 92 N N -1.903 116.693 118.700 -0.173 0.000 2.809 92 N HA -0.266 4.474 4.740 0.000 0.000 0.244 92 N C 0.466 175.682 175.510 -0.489 0.000 1.018 92 N CA 2.073 54.906 53.050 -0.362 0.000 0.917 92 N CB -0.828 37.344 38.487 -0.525 0.000 1.130 92 N HN 0.511 nan 8.380 nan 0.000 0.591 93 H N -3.518 115.508 119.070 -0.074 0.000 3.436 93 H HA 0.243 4.799 4.556 0.000 0.000 0.244 93 H C -0.077 175.095 175.328 -0.261 0.000 1.009 93 H CA 0.131 56.043 56.048 -0.225 0.000 1.129 93 H CB 0.272 29.785 29.762 -0.414 0.000 1.473 93 H HN 0.191 nan 8.280 nan 0.000 0.510 94 Y N 1.483 121.863 120.300 0.133 0.000 2.458 94 Y HA 0.338 4.888 4.550 0.000 0.000 0.322 94 Y C 0.446 176.392 175.900 0.077 0.000 1.259 94 Y CA -0.872 57.293 58.100 0.108 0.000 1.302 94 Y CB 0.751 39.260 38.460 0.082 0.000 1.314 94 Y HN -0.112 nan 8.280 nan 0.000 0.509 95 N N 0.062 118.942 118.700 0.301 0.000 2.399 95 N HA 0.442 5.182 4.740 0.000 0.000 0.295 95 N C -0.948 174.616 175.510 0.090 0.000 1.048 95 N CA -0.645 52.471 53.050 0.109 0.000 0.886 95 N CB 1.630 40.190 38.487 0.122 0.000 1.185 95 N HN 0.647 nan 8.380 nan 0.000 0.487 96 T N -1.467 113.016 114.554 -0.118 0.000 2.916 96 T HA 0.646 4.996 4.350 0.000 0.000 0.292 96 T C -1.211 173.291 174.700 -0.329 0.000 1.055 96 T CA -0.615 61.508 62.100 0.039 0.000 1.009 96 T CB 0.924 69.948 68.868 0.260 0.000 1.118 96 T HN 0.274 nan 8.240 nan 0.000 0.497 97 Y N 0.524 120.998 120.300 0.290 0.000 2.329 97 Y HA 0.596 5.146 4.550 0.000 0.000 0.328 97 Y C -0.182 175.878 175.900 0.268 0.000 0.992 97 Y CA -1.166 57.048 58.100 0.190 0.000 1.151 97 Y CB 1.442 39.859 38.460 -0.072 0.000 1.150 97 Y HN 0.596 nan 8.280 nan 0.000 0.450 98 I N 2.088 122.822 120.570 0.274 0.000 2.412 98 I HA 0.244 4.414 4.170 0.000 0.000 0.296 98 I C 0.311 176.570 176.117 0.236 0.000 0.987 98 I CA -0.881 60.448 61.300 0.049 0.000 1.180 98 I CB 1.794 39.631 38.000 -0.272 0.000 1.340 98 I HN 0.536 nan 8.210 nan 0.000 0.455 99 S N 5.559 121.399 115.700 0.233 0.000 2.546 99 S HA -0.035 4.435 4.470 0.000 0.000 0.290 99 S C 1.220 175.760 174.600 -0.100 0.000 1.262 99 S CA -0.022 58.201 58.200 0.038 0.000 1.083 99 S CB 0.309 63.651 63.200 0.237 0.000 0.859 99 S HN 0.758 nan 8.310 nan 0.000 0.495 100 K N 4.678 124.943 120.400 -0.226 0.000 2.026 100 K HA -0.144 4.176 4.320 0.000 0.000 0.208 100 K C 2.089 178.557 176.600 -0.220 0.000 1.048 100 K CA 1.633 57.811 56.287 -0.182 0.000 0.929 100 K CB -0.252 32.131 32.500 -0.195 0.000 0.713 100 K HN 0.717 nan 8.250 nan 0.000 0.439 101 K N -0.465 119.760 120.400 -0.291 0.000 2.152 101 K HA -0.161 4.159 4.320 0.000 0.000 0.206 101 K C 0.748 176.966 176.600 -0.637 0.000 1.048 101 K CA 1.404 57.429 56.287 -0.437 0.000 0.933 101 K CB 0.044 32.250 32.500 -0.491 0.000 0.721 101 K HN 0.390 nan 8.250 nan 0.000 0.447 102 H N -1.428 117.500 119.070 -0.236 0.000 2.512 102 H HA 0.240 4.797 4.556 0.000 0.000 0.276 102 H C 1.078 176.184 175.328 -0.370 0.000 1.126 102 H CA 0.390 56.188 56.048 -0.417 0.000 1.060 102 H CB 0.894 30.271 29.762 -0.642 0.000 1.646 102 H HN 0.232 nan 8.280 nan 0.000 0.571 103 A N 1.656 124.368 122.820 -0.180 0.000 1.986 103 A HA -0.210 4.111 4.320 0.000 0.000 0.220 103 A C 2.332 179.826 177.584 -0.149 0.000 1.171 103 A CA 1.715 53.660 52.037 -0.153 0.000 0.640 103 A CB -0.059 18.873 19.000 -0.113 0.000 0.811 103 A HN 0.431 nan 8.150 nan 0.000 0.451 104 E N 0.772 120.877 120.200 -0.159 0.000 2.265 104 E HA -0.188 4.163 4.350 0.000 0.000 0.196 104 E C 1.242 177.769 176.600 -0.122 0.000 0.996 104 E CA 1.511 57.839 56.400 -0.119 0.000 0.832 104 E CB -0.390 29.239 29.700 -0.118 0.000 0.756 104 E HN 0.675 nan 8.360 nan 0.000 0.491 105 K N 0.164 120.427 120.400 -0.227 0.000 2.374 105 K HA 0.077 4.397 4.320 0.000 0.000 0.196 105 K C -0.266 176.314 176.600 -0.034 0.000 1.023 105 K CA 0.101 56.257 56.287 -0.218 0.000 1.103 105 K CB 0.119 32.223 32.500 -0.660 0.000 0.848 105 K HN -0.047 nan 8.250 nan 0.000 0.528 106 N N 0.539 119.183 118.700 -0.093 0.000 2.727 106 N HA -0.152 4.588 4.740 0.000 0.000 0.251 106 N C -1.704 173.844 175.510 0.063 0.000 1.040 106 N CA 0.684 53.645 53.050 -0.147 0.000 0.712 106 N CB -1.224 37.295 38.487 0.054 0.000 0.912 106 N HN 0.228 nan 8.380 nan 0.000 0.545 107 W N 0.954 122.159 121.300 -0.158 0.000 2.342 107 W HA 0.467 5.128 4.660 0.001 0.000 0.310 107 W C 0.415 176.924 176.519 -0.016 0.000 1.128 107 W CA -0.560 56.787 57.345 0.003 0.000 1.322 107 W CB -0.368 29.113 29.460 0.036 0.000 1.251 107 W HN 0.017 nan 8.180 nan 0.000 0.439 108 F N 1.323 121.416 119.950 0.237 0.000 2.450 108 F HA 0.494 5.021 4.527 0.000 0.000 0.328 108 F C 0.460 176.370 175.800 0.183 0.000 1.068 108 F CA -1.380 56.735 58.000 0.191 0.000 1.007 108 F CB 0.353 39.400 39.000 0.078 0.000 1.251 108 F HN -0.283 nan 8.300 nan 0.000 0.492 109 V N 1.218 121.377 119.914 0.409 0.000 2.530 109 V HA 0.654 4.774 4.120 0.000 0.000 0.282 109 V C 0.353 176.651 176.094 0.340 0.000 1.048 109 V CA -0.053 62.373 62.300 0.210 0.000 0.997 109 V CB 0.518 32.288 31.823 -0.090 0.000 0.987 109 V HN 0.895 nan 8.190 nan 0.000 0.477 110 G N 4.333 113.276 108.800 0.238 0.000 2.720 110 G HA2 0.662 4.623 3.960 0.000 0.000 0.295 110 G HA3 0.662 4.623 3.960 0.000 0.000 0.295 110 G C -1.782 173.166 174.900 0.080 0.000 1.437 110 G CA -0.704 44.504 45.100 0.181 0.000 0.886 110 G HN 0.571 nan 8.290 nan 0.000 0.509 111 L N 0.910 122.123 121.223 -0.017 0.000 2.386 111 L HA 0.519 4.859 4.340 0.000 0.000 0.271 111 L C 0.221 176.989 176.870 -0.170 0.000 0.993 111 L CA -0.957 53.830 54.840 -0.088 0.000 0.819 111 L CB 2.488 44.503 42.059 -0.074 0.000 1.294 111 L HN 0.411 nan 8.230 nan 0.000 0.414 112 K N 1.288 121.585 120.400 -0.172 0.000 2.102 112 K HA 0.249 4.569 4.320 0.000 0.000 0.244 112 K C 0.612 177.110 176.600 -0.170 0.000 1.021 112 K CA -0.549 55.642 56.287 -0.159 0.000 0.913 112 K CB 1.061 33.484 32.500 -0.128 0.000 1.062 112 K HN 0.387 nan 8.250 nan 0.000 0.485 113 K N 0.884 121.227 120.400 -0.095 0.000 2.211 113 K HA -0.176 4.144 4.320 0.000 0.000 0.204 113 K C 1.177 177.802 176.600 0.042 0.000 1.047 113 K CA 1.720 58.006 56.287 -0.002 0.000 0.935 113 K CB -0.208 32.286 32.500 -0.011 0.000 0.728 113 K HN 0.512 nan 8.250 nan 0.000 0.452 114 N N -0.420 118.243 118.700 -0.063 0.000 2.449 114 N HA 0.016 4.756 4.740 0.000 0.000 0.191 114 N C 0.902 176.306 175.510 -0.178 0.000 1.161 114 N CA 0.798 53.817 53.050 -0.052 0.000 0.863 114 N CB 0.552 39.013 38.487 -0.044 0.000 0.980 114 N HN 0.202 nan 8.380 nan 0.000 0.458 115 G N -0.747 107.733 108.800 -0.534 0.000 2.176 115 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 115 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 115 G C 0.069 174.767 174.900 -0.337 0.000 0.979 115 G CA 0.416 45.053 45.100 -0.771 0.000 0.641 115 G HN 0.893 nan 8.290 nan 0.000 0.530 116 S N -0.505 115.066 115.700 -0.215 0.000 2.585 116 S HA 0.618 5.088 4.470 0.000 0.000 0.277 116 S C 0.713 175.247 174.600 -0.110 0.000 1.241 116 S CA -0.201 57.925 58.200 -0.124 0.000 1.041 116 S CB 1.743 64.891 63.200 -0.087 0.000 0.987 116 S HN 0.808 nan 8.310 nan 0.000 0.512 117 C N 2.737 121.996 119.300 -0.069 0.000 2.679 117 C HA 0.331 4.791 4.460 0.000 0.000 0.417 117 C C 1.009 175.965 174.990 -0.056 0.000 1.302 117 C CA -0.235 58.756 59.018 -0.045 0.000 1.973 117 C CB -0.596 27.134 27.740 -0.017 0.000 2.715 117 C HN 0.900 nan 8.230 nan 0.000 0.628 118 K N 1.492 121.862 120.400 -0.051 0.000 2.143 118 K HA 0.370 4.690 4.320 0.000 0.000 0.272 118 K C 0.203 176.753 176.600 -0.083 0.000 1.001 118 K CA -0.432 55.811 56.287 -0.073 0.000 0.915 118 K CB 0.644 33.096 32.500 -0.081 0.000 1.047 118 K HN 0.633 nan 8.250 nan 0.000 0.458 119 R N 1.573 121.996 120.500 -0.128 0.000 2.441 119 R HA 0.097 4.437 4.340 0.000 0.000 0.284 119 R C 1.201 177.310 176.300 -0.319 0.000 1.070 119 R CA 0.357 56.330 56.100 -0.213 0.000 1.047 119 R CB 0.816 30.982 30.300 -0.223 0.000 1.016 119 R HN 0.924 nan 8.270 nan 0.000 0.477 120 G N 4.328 112.799 108.800 -0.547 0.000 2.681 120 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 120 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 120 G C -1.055 173.363 174.900 -0.804 0.000 1.210 120 G CA 0.645 45.247 45.100 -0.829 0.000 0.783 120 G HN 0.583 nan 8.290 nan 0.000 0.609 121 P HA -0.048 nan 4.420 nan 0.000 0.221 121 P C 1.744 179.020 177.300 -0.041 0.000 1.145 121 P CA 0.792 63.755 63.100 -0.228 0.000 0.795 121 P CB 0.097 31.717 31.700 -0.133 0.000 0.775 122 R N -0.947 119.487 120.500 -0.110 0.000 2.275 122 R HA 0.104 4.444 4.340 0.000 0.000 0.199 122 R C 1.068 177.339 176.300 -0.047 0.000 0.989 122 R CA 0.618 56.695 56.100 -0.038 0.000 1.016 122 R CB -1.374 28.878 30.300 -0.081 0.000 0.918 122 R HN 0.308 nan 8.270 nan 0.000 0.473 123 T N -0.068 114.471 114.554 -0.026 0.000 2.918 123 T HA 0.466 4.816 4.350 0.000 0.000 0.283 123 T C 0.104 174.821 174.700 0.030 0.000 1.001 123 T CA -0.570 61.474 62.100 -0.095 0.000 1.041 123 T CB 1.540 70.453 68.868 0.076 0.000 1.028 123 T HN 0.459 nan 8.240 nan 0.000 0.511 124 H N -1.205 117.805 119.070 -0.100 0.000 2.984 124 H HA 0.178 4.734 4.556 0.000 0.000 0.298 124 H C -1.681 173.468 175.328 -0.298 0.000 1.378 124 H CA -1.037 54.977 56.048 -0.057 0.000 1.241 124 H CB -0.205 29.612 29.762 0.091 0.000 1.894 124 H HN 0.542 nan 8.280 nan 0.000 0.511 125 Y N 0.678 121.009 120.300 0.052 0.000 2.805 125 Y HA 0.218 4.768 4.550 0.000 0.000 0.337 125 Y C 1.869 177.801 175.900 0.053 0.000 1.252 125 Y CA 2.896 60.975 58.100 -0.035 0.000 1.515 125 Y CB 0.198 38.732 38.460 0.123 0.000 1.305 125 Y HN 1.060 nan 8.280 nan 0.000 0.600 126 G N 1.227 110.114 108.800 0.146 0.000 2.254 126 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 126 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 126 G C 0.089 174.977 174.900 -0.020 0.000 1.003 126 G CA -0.136 45.017 45.100 0.088 0.000 0.622 126 G HN 0.554 nan 8.290 nan 0.000 0.507 127 Q N 0.278 119.995 119.800 -0.138 0.000 2.306 127 Q HA 0.571 4.911 4.340 0.000 0.000 0.241 127 Q C 1.024 176.864 176.000 -0.267 0.000 0.948 127 Q CA -0.259 55.405 55.803 -0.233 0.000 0.886 127 Q CB 1.074 29.578 28.738 -0.389 0.000 1.227 127 Q HN 0.301 nan 8.270 nan 0.000 0.457 128 K N 0.735 120.978 120.400 -0.262 0.000 2.228 128 K HA -0.039 4.281 4.320 0.000 0.000 0.202 128 K C 1.810 178.166 176.600 -0.407 0.000 1.051 128 K CA 0.840 56.929 56.287 -0.330 0.000 0.960 128 K CB 0.004 32.339 32.500 -0.274 0.000 0.743 128 K HN 0.671 nan 8.250 nan 0.000 0.458 129 A N 2.080 124.689 122.820 -0.351 0.000 2.032 129 A HA -0.157 4.163 4.320 0.000 0.000 0.221 129 A C 2.040 179.389 177.584 -0.392 0.000 1.165 129 A CA 1.397 53.222 52.037 -0.354 0.000 0.645 129 A CB -0.773 18.071 19.000 -0.260 0.000 0.807 129 A HN 0.494 nan 8.150 nan 0.000 0.453 130 I N -3.407 116.937 120.570 -0.376 0.000 3.728 130 I HA 0.288 4.458 4.170 0.000 0.000 0.307 130 I C -0.109 175.881 176.117 -0.212 0.000 1.276 130 I CA -0.169 60.988 61.300 -0.238 0.000 1.285 130 I CB -0.074 37.628 38.000 -0.497 0.000 1.038 130 I HN -0.008 nan 8.210 nan 0.000 0.445 131 L N 2.213 123.148 121.223 -0.480 0.000 2.281 131 L HA 0.434 4.775 4.340 0.000 0.000 0.285 131 L C -1.044 175.467 176.870 -0.600 0.000 1.074 131 L CA -0.128 54.438 54.840 -0.457 0.000 0.817 131 L CB 0.520 42.119 42.059 -0.767 0.000 1.168 131 L HN 0.022 nan 8.230 nan 0.000 0.434 132 F N 3.574 123.560 119.950 0.060 0.000 2.532 132 F HA 0.510 5.037 4.527 0.000 0.000 0.321 132 F C -0.327 175.657 175.800 0.306 0.000 1.089 132 F CA -0.747 57.347 58.000 0.157 0.000 0.926 132 F CB 2.009 41.145 39.000 0.227 0.000 1.168 132 F HN 0.180 nan 8.300 nan 0.000 0.459 133 L N 6.059 127.572 121.223 0.483 0.000 2.319 133 L HA 0.571 4.911 4.340 0.000 0.000 0.281 133 L C -2.437 174.646 176.870 0.356 0.000 1.005 133 L CA -2.403 52.677 54.840 0.401 0.000 0.828 133 L CB 1.411 43.700 42.059 0.383 0.000 1.227 133 L HN 0.215 nan 8.230 nan 0.000 0.415 134 P HA 0.213 nan 4.420 nan 0.000 0.276 134 P C -1.263 176.148 177.300 0.185 0.000 1.253 134 P CA 0.015 63.257 63.100 0.237 0.000 0.766 134 P CB 0.697 32.516 31.700 0.198 0.000 0.845 135 L N 5.330 126.670 121.223 0.196 0.000 2.333 135 L HA 0.582 4.922 4.340 0.000 0.000 0.263 135 L C -2.465 174.467 176.870 0.103 0.000 1.014 135 L CA -3.161 51.767 54.840 0.146 0.000 0.820 135 L CB 2.109 44.280 42.059 0.187 0.000 1.352 135 L HN 0.086 nan 8.230 nan 0.000 0.421 136 P HA 0.078 nan 4.420 nan 0.000 0.271 136 P C -0.354 176.954 177.300 0.013 0.000 1.218 136 P CA -0.363 62.757 63.100 0.033 0.000 0.780 136 P CB 0.775 32.486 31.700 0.017 0.000 0.901 137 V N 0.000 119.913 119.914 -0.002 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 137 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556