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 3fjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EETLFLERLE 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 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 N N 3.203 121.910 118.700 0.012 0.000 2.442 2 N HA 0.423 5.162 4.740 -0.001 0.000 0.265 2 N C -0.525 174.907 175.510 -0.131 0.000 1.138 2 N CA 0.228 53.259 53.050 -0.032 0.000 0.956 2 N CB 1.440 39.941 38.487 0.023 0.000 1.067 2 N HN 0.294 nan 8.380 nan 0.000 0.474 3 L N 3.765 124.882 121.223 -0.177 0.000 2.331 3 L HA 0.547 4.886 4.340 -0.001 0.000 0.275 3 L C -1.871 174.940 176.870 -0.098 0.000 1.022 3 L CA -1.853 52.873 54.840 -0.191 0.000 0.812 3 L CB 1.629 43.528 42.059 -0.267 0.000 1.257 3 L HN 0.261 nan 8.230 nan 0.000 0.435 4 P HA 0.294 nan 4.420 nan 0.000 0.276 4 P C -2.509 174.750 177.300 -0.069 0.000 1.252 4 P CA -1.037 62.028 63.100 -0.058 0.000 0.802 4 P CB 0.257 31.930 31.700 -0.045 0.000 1.035 5 P HA 0.162 nan 4.420 nan 0.000 0.342 5 P C 0.421 177.661 177.300 -0.101 0.000 1.397 5 P CA 0.373 63.432 63.100 -0.068 0.000 0.838 5 P CB -0.508 31.165 31.700 -0.045 0.000 2.030 6 G N 0.074 108.817 108.800 -0.097 0.000 2.907 6 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.242 6 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.242 6 G C -0.391 174.365 174.900 -0.240 0.000 1.448 6 G CA 0.206 45.230 45.100 -0.127 0.000 0.911 6 G HN 1.111 nan 8.290 nan 0.000 0.553 7 N N -2.986 115.541 118.700 -0.288 0.000 3.479 7 N HA 0.640 5.380 4.740 -0.001 0.000 0.336 7 N C -0.150 175.049 175.510 -0.518 0.000 1.623 7 N CA -0.624 52.123 53.050 -0.505 0.000 0.759 7 N CB 0.407 38.747 38.487 -0.245 0.000 2.016 7 N HN 0.488 nan 8.380 nan 0.000 0.637 8 Y N -0.901 119.420 120.300 0.035 0.000 2.584 8 Y HA 0.486 5.035 4.550 -0.001 0.000 0.254 8 Y C 1.188 177.103 175.900 0.025 0.000 1.177 8 Y CA -0.627 57.495 58.100 0.036 0.000 1.216 8 Y CB 0.154 38.643 38.460 0.049 0.000 1.172 8 Y HN 0.404 nan 8.280 nan 0.000 0.529 9 K N 0.925 121.378 120.400 0.088 0.000 2.103 9 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 9 K C 0.241 176.873 176.600 0.053 0.000 1.048 9 K CA 1.396 57.722 56.287 0.064 0.000 0.930 9 K CB 0.060 32.575 32.500 0.026 0.000 0.716 9 K HN 0.190 nan 8.250 nan 0.000 0.444 10 K N -0.254 120.174 120.400 0.046 0.000 2.400 10 K HA 0.290 4.610 4.320 -0.001 0.000 0.246 10 K C -2.688 173.935 176.600 0.039 0.000 0.995 10 K CA -2.277 54.028 56.287 0.031 0.000 0.840 10 K CB 1.591 34.099 32.500 0.013 0.000 1.293 10 K HN -0.197 nan 8.250 nan 0.000 0.445 11 P HA 0.146 nan 4.420 nan 0.000 0.274 11 P C -1.103 176.203 177.300 0.010 0.000 1.246 11 P CA -0.232 62.874 63.100 0.010 0.000 0.795 11 P CB 0.750 32.441 31.700 -0.014 0.000 1.006 12 K N 0.707 121.114 120.400 0.011 0.000 2.495 12 K HA 0.539 4.859 4.320 -0.001 0.000 0.268 12 K C -0.485 176.125 176.600 0.016 0.000 1.008 12 K CA -0.898 55.402 56.287 0.022 0.000 0.882 12 K CB 1.579 34.113 32.500 0.057 0.000 1.443 12 K HN 0.408 nan 8.250 nan 0.000 0.447 13 L N 1.754 123.004 121.223 0.045 0.000 2.322 13 L HA 0.508 4.847 4.340 -0.001 0.000 0.279 13 L C -0.204 176.805 176.870 0.232 0.000 1.036 13 L CA -0.967 53.930 54.840 0.095 0.000 0.807 13 L CB 0.851 42.920 42.059 0.016 0.000 1.226 13 L HN 0.282 nan 8.230 nan 0.000 0.433 14 L N 3.487 124.870 121.223 0.267 0.000 2.283 14 L HA 0.318 4.657 4.340 -0.001 0.000 0.281 14 L C -0.863 176.349 176.870 0.571 0.000 1.033 14 L CA -0.524 54.498 54.840 0.302 0.000 0.848 14 L CB 0.830 42.850 42.059 -0.064 0.000 1.226 14 L HN 0.454 nan 8.230 nan 0.000 0.429 15 Y N 3.716 124.289 120.300 0.454 0.000 2.336 15 Y HA 0.220 4.770 4.550 -0.001 0.000 0.335 15 Y C -0.065 175.927 175.900 0.154 0.000 1.046 15 Y CA -0.454 57.797 58.100 0.252 0.000 1.198 15 Y CB 1.173 39.740 38.460 0.178 0.000 1.182 15 Y HN 0.553 nan 8.280 nan 0.000 0.502 16 C N 7.033 125.967 119.300 -0.610 0.000 2.239 16 C HA 0.287 4.746 4.460 -0.001 0.000 0.325 16 C C 1.476 175.889 174.990 -0.963 0.000 1.231 16 C CA 0.169 58.688 59.018 -0.831 0.000 1.652 16 C CB -1.217 26.118 27.740 -0.674 0.000 2.284 16 C HN 1.058 nan 8.230 nan 0.000 0.499 17 S N 4.278 119.577 115.700 -0.669 0.000 2.442 17 S HA -0.178 4.292 4.470 -0.001 0.000 0.236 17 S C 1.662 176.059 174.600 -0.338 0.000 1.007 17 S CA 1.626 59.587 58.200 -0.399 0.000 0.965 17 S CB -0.453 62.681 63.200 -0.110 0.000 0.773 17 S HN 0.882 nan 8.310 nan 0.000 0.504 18 N N 2.725 121.195 118.700 -0.383 0.000 2.025 18 N HA -0.048 4.692 4.740 -0.001 0.000 0.194 18 N C 1.580 176.980 175.510 -0.183 0.000 1.044 18 N CA 2.114 55.005 53.050 -0.266 0.000 0.851 18 N CB -0.960 37.360 38.487 -0.277 0.000 1.036 18 N HN 0.516 nan 8.380 nan 0.000 0.422 19 G N -2.965 105.740 108.800 -0.158 0.000 3.079 19 G HA2 0.353 4.313 3.960 -0.001 0.000 0.233 19 G HA3 0.353 4.313 3.960 -0.001 0.000 0.233 19 G C 0.499 175.236 174.900 -0.271 0.000 1.062 19 G CA 0.254 45.317 45.100 -0.061 0.000 0.809 19 G HN 0.669 nan 8.290 nan 0.000 0.535 20 G N 0.193 108.743 108.800 -0.418 0.000 2.248 20 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.263 20 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.263 20 G C -0.239 174.263 174.900 -0.663 0.000 1.082 20 G CA 0.088 44.856 45.100 -0.553 0.000 0.863 20 G HN 0.727 nan 8.290 nan 0.000 0.495 21 H N -1.467 117.283 119.070 -0.533 0.000 2.573 21 H HA 0.715 5.271 4.556 -0.000 0.000 0.351 21 H C -0.168 174.913 175.328 -0.412 0.000 1.163 21 H CA -0.743 55.081 56.048 -0.373 0.000 1.205 21 H CB 0.965 30.631 29.762 -0.160 0.000 1.605 21 H HN 0.127 nan 8.280 nan 0.000 0.525 22 F N 1.256 121.354 119.950 0.247 0.000 2.404 22 F HA 0.186 4.712 4.527 -0.001 0.000 0.339 22 F C 0.063 175.964 175.800 0.170 0.000 1.105 22 F CA -0.943 57.192 58.000 0.224 0.000 1.087 22 F CB 0.659 39.770 39.000 0.186 0.000 1.143 22 F HN 0.272 nan 8.300 nan 0.000 0.491 23 L N 4.443 125.849 121.223 0.304 0.000 2.455 23 L HA 0.280 4.619 4.340 -0.001 0.000 0.272 23 L C -0.056 176.880 176.870 0.110 0.000 1.174 23 L CA 0.288 55.211 54.840 0.138 0.000 0.869 23 L CB 0.120 42.156 42.059 -0.038 0.000 1.130 23 L HN 0.721 nan 8.230 nan 0.000 0.474 24 R N 5.360 125.907 120.500 0.079 0.000 2.621 24 R HA 0.629 4.969 4.340 -0.001 0.000 0.292 24 R C -1.522 174.799 176.300 0.036 0.000 0.969 24 R CA -0.656 55.493 56.100 0.082 0.000 0.887 24 R CB 1.117 31.487 30.300 0.118 0.000 1.180 24 R HN 0.751 nan 8.270 nan 0.000 0.450 25 I N 6.308 126.900 120.570 0.037 0.000 2.390 25 I HA 0.243 4.413 4.170 -0.001 0.000 0.283 25 I C -0.125 175.969 176.117 -0.038 0.000 1.016 25 I CA -0.663 60.636 61.300 -0.001 0.000 1.151 25 I CB 1.451 39.442 38.000 -0.014 0.000 1.293 25 I HN 0.450 nan 8.210 nan 0.000 0.458 26 L N 7.560 128.727 121.223 -0.093 0.000 2.452 26 L HA 0.202 4.542 4.340 -0.001 0.000 0.267 26 L C -1.220 175.510 176.870 -0.234 0.000 1.188 26 L CA -1.359 53.330 54.840 -0.252 0.000 0.821 26 L CB 0.468 42.431 42.059 -0.159 0.000 1.102 26 L HN 0.299 nan 8.230 nan 0.000 0.470 27 P HA -0.205 nan 4.420 nan 0.000 0.217 27 P C 0.593 177.847 177.300 -0.075 0.000 1.151 27 P CA 1.261 64.260 63.100 -0.169 0.000 0.849 27 P CB -0.005 31.602 31.700 -0.155 0.000 0.787 28 D N -1.940 118.418 120.400 -0.072 0.000 2.324 28 D HA 0.067 4.707 4.640 -0.001 0.000 0.235 28 D C 1.381 177.684 176.300 0.004 0.000 1.095 28 D CA 0.587 54.572 54.000 -0.025 0.000 0.871 28 D CB -1.042 39.744 40.800 -0.024 0.000 0.906 28 D HN 0.258 nan 8.370 nan 0.000 0.522 29 G N -0.718 108.086 108.800 0.007 0.000 2.199 29 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.254 29 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.254 29 G C 0.502 175.440 174.900 0.064 0.000 0.982 29 G CA 0.302 45.437 45.100 0.060 0.000 0.632 29 G HN 0.482 nan 8.290 nan 0.000 0.529 30 T N 0.694 115.261 114.554 0.021 0.000 2.926 30 T HA 0.463 4.812 4.350 -0.001 0.000 0.307 30 T C 0.281 174.990 174.700 0.016 0.000 1.059 30 T CA 0.469 62.582 62.100 0.021 0.000 1.122 30 T CB 2.041 70.906 68.868 -0.004 0.000 0.972 30 T HN 0.575 nan 8.240 nan 0.000 0.545 31 V N 4.604 124.532 119.914 0.024 0.000 2.531 31 V HA 0.597 4.717 4.120 -0.001 0.000 0.301 31 V C -0.438 175.656 176.094 -0.000 0.000 1.034 31 V CA -0.747 61.559 62.300 0.010 0.000 0.865 31 V CB 1.844 33.675 31.823 0.012 0.000 0.995 31 V HN 1.110 nan 8.190 nan 0.000 0.424 32 D N 3.091 123.489 120.400 -0.002 0.000 3.145 32 D HA 0.598 5.237 4.640 -0.001 0.000 0.345 32 D C -0.235 176.062 176.300 -0.006 0.000 1.391 32 D CA -0.155 53.833 54.000 -0.019 0.000 0.930 32 D CB 1.425 42.209 40.800 -0.026 0.000 1.451 32 D HN 0.729 nan 8.370 nan 0.000 0.555 33 G N -1.734 107.036 108.800 -0.051 0.000 2.519 33 G HA2 0.571 4.531 3.960 -0.001 0.000 0.307 33 G HA3 0.571 4.531 3.960 -0.001 0.000 0.307 33 G C -1.328 173.635 174.900 0.105 0.000 1.266 33 G CA -0.484 44.620 45.100 0.006 0.000 0.970 33 G HN 0.556 nan 8.290 nan 0.000 0.481 34 T N -0.727 113.995 114.554 0.280 0.000 2.916 34 T HA 0.420 4.769 4.350 -0.001 0.000 0.305 34 T C 0.502 175.409 174.700 0.346 0.000 1.119 34 T CA -0.695 61.602 62.100 0.328 0.000 1.008 34 T CB 1.539 70.549 68.868 0.236 0.000 1.129 34 T HN 0.393 nan 8.240 nan 0.000 0.480 35 R N 1.382 122.020 120.500 0.229 0.000 2.317 35 R HA 0.133 4.473 4.340 -0.001 0.000 0.208 35 R C -0.277 176.200 176.300 0.295 0.000 0.914 35 R CA -0.191 55.991 56.100 0.137 0.000 1.060 35 R CB 0.132 30.406 30.300 -0.043 0.000 1.015 35 R HN 0.490 nan 8.270 nan 0.000 0.498 36 D N 1.404 121.969 120.400 0.274 0.000 2.393 36 D HA 0.049 4.689 4.640 -0.001 0.000 0.232 36 D C 0.899 177.293 176.300 0.155 0.000 1.192 36 D CA -0.044 54.069 54.000 0.189 0.000 0.882 36 D CB 0.574 41.447 40.800 0.123 0.000 1.038 36 D HN -0.110 nan 8.370 nan 0.000 0.499 37 R N 1.614 122.178 120.500 0.107 0.000 2.241 37 R HA -0.104 4.236 4.340 -0.001 0.000 0.224 37 R C 1.723 177.946 176.300 -0.129 0.000 1.101 37 R CA 1.160 57.177 56.100 -0.137 0.000 0.995 37 R CB 0.025 30.255 30.300 -0.117 0.000 0.870 37 R HN 0.469 nan 8.270 nan 0.000 0.463 38 S N -0.030 115.643 115.700 -0.046 0.000 2.527 38 S HA -0.062 4.407 4.470 -0.001 0.000 0.222 38 S C 0.658 175.225 174.600 -0.056 0.000 0.985 38 S CA -0.200 57.969 58.200 -0.052 0.000 0.921 38 S CB 0.020 63.206 63.200 -0.024 0.000 0.772 38 S HN 0.130 nan 8.310 nan 0.000 0.529 39 D N 1.752 122.133 120.400 -0.032 0.000 2.533 39 D HA -0.031 4.609 4.640 -0.001 0.000 0.236 39 D C 0.484 176.718 176.300 -0.110 0.000 1.137 39 D CA 0.278 54.264 54.000 -0.024 0.000 0.867 39 D CB 0.717 41.550 40.800 0.056 0.000 1.170 39 D HN 0.275 nan 8.370 nan 0.000 0.474 40 Q N 2.431 122.098 119.800 -0.222 0.000 2.444 40 Q HA -0.067 4.273 4.340 -0.001 0.000 0.206 40 Q C 0.396 176.096 176.000 -0.500 0.000 0.948 40 Q CA 0.654 56.238 55.803 -0.364 0.000 0.946 40 Q CB 0.009 28.499 28.738 -0.412 0.000 1.027 40 Q HN 0.608 nan 8.270 nan 0.000 0.513 41 H N -0.532 118.531 119.070 -0.012 0.000 2.505 41 H HA 0.190 4.746 4.556 -0.001 0.000 0.286 41 H C 1.522 176.845 175.328 -0.008 0.000 1.072 41 H CA -0.077 55.964 56.048 -0.011 0.000 1.141 41 H CB 0.247 30.009 29.762 0.001 0.000 1.550 41 H HN 0.191 nan 8.280 nan 0.000 0.547 42 I N -2.351 118.238 120.570 0.031 0.000 4.057 42 I HA 0.202 4.371 4.170 -0.001 0.000 0.334 42 I C -0.322 175.783 176.117 -0.020 0.000 1.308 42 I CA -0.320 61.000 61.300 0.035 0.000 1.125 42 I CB 0.321 38.346 38.000 0.043 0.000 1.034 42 I HN -0.113 nan 8.210 nan 0.000 0.401 43 Q N 3.012 122.781 119.800 -0.052 0.000 2.296 43 Q HA 0.579 4.919 4.340 -0.001 0.000 0.263 43 Q C -0.925 175.046 176.000 -0.048 0.000 1.026 43 Q CA 0.626 56.392 55.803 -0.061 0.000 0.912 43 Q CB 1.324 30.017 28.738 -0.075 0.000 1.198 43 Q HN 0.446 nan 8.270 nan 0.000 0.407 44 L N 1.945 123.141 121.223 -0.045 0.000 2.354 44 L HA 0.548 4.888 4.340 -0.001 0.000 0.269 44 L C -0.400 176.445 176.870 -0.043 0.000 1.005 44 L CA -1.250 53.554 54.840 -0.059 0.000 0.819 44 L CB 1.948 43.958 42.059 -0.083 0.000 1.311 44 L HN 0.418 nan 8.230 nan 0.000 0.423 45 Q N 2.443 122.210 119.800 -0.054 0.000 2.333 45 Q HA 0.585 4.925 4.340 -0.001 0.000 0.268 45 Q C -1.607 174.382 176.000 -0.020 0.000 1.007 45 Q CA -0.345 55.444 55.803 -0.024 0.000 0.810 45 Q CB 1.669 30.381 28.738 -0.043 0.000 1.264 45 Q HN 0.424 nan 8.270 nan 0.000 0.452 46 L N 2.411 123.659 121.223 0.042 0.000 2.334 46 L HA 0.763 5.103 4.340 -0.001 0.000 0.275 46 L C -0.366 176.456 176.870 -0.080 0.000 1.036 46 L CA 0.029 54.879 54.840 0.016 0.000 0.807 46 L CB 1.955 44.099 42.059 0.142 0.000 1.231 46 L HN 0.867 nan 8.230 nan 0.000 0.438 47 S N 0.698 116.259 115.700 -0.231 0.000 2.546 47 S HA 0.925 5.394 4.470 -0.001 0.000 0.274 47 S C -0.908 173.433 174.600 -0.432 0.000 1.121 47 S CA -0.787 57.241 58.200 -0.287 0.000 0.887 47 S CB 1.715 64.923 63.200 0.013 0.000 1.094 47 S HN 0.776 nan 8.310 nan 0.000 0.474 48 A N 0.957 123.511 122.820 -0.444 0.000 2.301 48 A HA 0.724 5.043 4.320 -0.001 0.000 0.312 48 A C 0.723 178.268 177.584 -0.066 0.000 1.182 48 A CA -0.443 51.427 52.037 -0.279 0.000 0.826 48 A CB 0.994 19.918 19.000 -0.127 0.000 1.134 48 A HN 0.979 nan 8.150 nan 0.000 0.501 49 E N 1.804 121.942 120.200 -0.103 0.000 2.048 49 E HA 0.149 4.499 4.350 -0.001 0.000 0.193 49 E C 0.484 177.081 176.600 -0.004 0.000 0.956 49 E CA 1.441 57.816 56.400 -0.041 0.000 0.846 49 E CB 0.122 29.705 29.700 -0.194 0.000 0.827 49 E HN 0.556 nan 8.360 nan 0.000 0.466 50 S N -0.546 115.145 115.700 -0.015 0.000 2.704 50 S HA 0.493 4.962 4.470 -0.001 0.000 0.305 50 S C -0.911 173.736 174.600 0.078 0.000 1.107 50 S CA -0.762 57.459 58.200 0.035 0.000 0.993 50 S CB 1.795 65.012 63.200 0.029 0.000 1.110 50 S HN 0.143 nan 8.310 nan 0.000 0.534 51 V N 2.081 122.073 119.914 0.131 0.000 2.557 51 V HA 0.306 4.426 4.120 -0.001 0.000 0.301 51 V C 1.509 177.733 176.094 0.217 0.000 1.026 51 V CA 1.506 63.919 62.300 0.188 0.000 1.137 51 V CB -0.281 31.697 31.823 0.257 0.000 0.917 51 V HN 1.296 nan 8.190 nan 0.000 0.484 52 G N 3.714 112.587 108.800 0.122 0.000 2.179 52 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 52 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 52 G C 0.026 174.970 174.900 0.074 0.000 0.977 52 G CA 0.296 45.422 45.100 0.044 0.000 0.641 52 G HN 0.701 nan 8.290 nan 0.000 0.533 53 E N -0.140 120.091 120.200 0.051 0.000 2.179 53 E HA 0.601 4.951 4.350 -0.001 0.000 0.275 53 E C 0.125 176.667 176.600 -0.097 0.000 0.945 53 E CA -0.368 56.019 56.400 -0.021 0.000 0.792 53 E CB 2.624 32.277 29.700 -0.078 0.000 1.125 53 E HN 0.796 nan 8.360 nan 0.000 0.397 54 V N -0.149 119.714 119.914 -0.084 0.000 3.130 54 V HA 0.567 4.686 4.120 -0.001 0.000 0.310 54 V C -1.476 174.538 176.094 -0.134 0.000 1.158 54 V CA -0.909 61.307 62.300 -0.141 0.000 1.029 54 V CB 1.189 33.009 31.823 -0.005 0.000 1.057 54 V HN 0.533 nan 8.190 nan 0.000 0.436 55 Y N 1.366 121.698 120.300 0.053 0.000 2.446 55 Y HA 0.794 5.343 4.550 -0.001 0.000 0.338 55 Y C 0.075 175.999 175.900 0.041 0.000 1.055 55 Y CA -1.140 57.048 58.100 0.147 0.000 1.101 55 Y CB 2.024 40.605 38.460 0.201 0.000 1.221 55 Y HN 0.581 nan 8.280 nan 0.000 0.460 56 I N 3.549 124.243 120.570 0.207 0.000 2.448 56 I HA 0.353 4.522 4.170 -0.001 0.000 0.281 56 I C -0.998 175.084 176.117 -0.058 0.000 1.027 56 I CA -0.657 60.623 61.300 -0.032 0.000 1.111 56 I CB 1.059 38.918 38.000 -0.235 0.000 1.236 56 I HN 0.442 nan 8.210 nan 0.000 0.452 57 K N 3.764 124.083 120.400 -0.136 0.000 2.259 57 K HA 0.438 4.757 4.320 -0.001 0.000 0.252 57 K C -0.260 176.238 176.600 -0.169 0.000 0.936 57 K CA -0.731 55.407 56.287 -0.249 0.000 0.810 57 K CB 2.342 34.581 32.500 -0.435 0.000 1.143 57 K HN 0.453 nan 8.250 nan 0.000 0.427 58 S N 1.208 116.821 115.700 -0.145 0.000 2.488 58 S HA -0.015 4.454 4.470 -0.001 0.000 0.278 58 S C 1.255 175.805 174.600 -0.083 0.000 1.259 58 S CA -0.333 57.821 58.200 -0.077 0.000 1.061 58 S CB 0.312 63.495 63.200 -0.029 0.000 0.910 58 S HN 0.702 nan 8.310 nan 0.000 0.491 59 T N 2.148 116.663 114.554 -0.064 0.000 2.951 59 T HA -0.038 4.312 4.350 -0.001 0.000 0.268 59 T C 1.446 176.119 174.700 -0.045 0.000 1.073 59 T CA 1.074 63.137 62.100 -0.063 0.000 1.134 59 T CB -0.295 68.540 68.868 -0.056 0.000 0.884 59 T HN 0.645 nan 8.240 nan 0.000 0.479 60 E N 2.051 122.237 120.200 -0.024 0.000 2.076 60 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 60 E C 2.241 178.861 176.600 0.032 0.000 0.979 60 E CA 1.768 58.166 56.400 -0.003 0.000 0.807 60 E CB -0.390 29.305 29.700 -0.009 0.000 0.761 60 E HN 0.727 nan 8.360 nan 0.000 0.454 61 T N -4.516 110.064 114.554 0.044 0.000 3.001 61 T HA 0.349 4.698 4.350 -0.001 0.000 0.251 61 T C 1.512 176.205 174.700 -0.012 0.000 1.040 61 T CA 0.548 62.667 62.100 0.031 0.000 0.985 61 T CB 0.529 69.423 68.868 0.043 0.000 1.011 61 T HN 0.309 nan 8.240 nan 0.000 0.509 62 G N 1.282 110.048 108.800 -0.057 0.000 2.179 62 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 62 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 62 G C -0.048 174.759 174.900 -0.155 0.000 0.977 62 G CA 0.214 45.247 45.100 -0.111 0.000 0.641 62 G HN 0.698 nan 8.290 nan 0.000 0.533 63 Q N -0.628 119.122 119.800 -0.084 0.000 2.394 63 Q HA 0.526 4.866 4.340 -0.001 0.000 0.248 63 Q C -0.526 175.415 176.000 -0.099 0.000 0.992 63 Q CA -0.145 55.648 55.803 -0.018 0.000 0.888 63 Q CB 0.564 29.314 28.738 0.021 0.000 1.257 63 Q HN 0.420 nan 8.270 nan 0.000 0.462 64 Y N 0.665 120.937 120.300 -0.048 0.000 2.342 64 Y HA 0.260 4.809 4.550 -0.001 0.000 0.334 64 Y C -0.058 175.800 175.900 -0.070 0.000 1.067 64 Y CA -0.951 57.126 58.100 -0.039 0.000 1.128 64 Y CB 0.769 39.215 38.460 -0.022 0.000 1.200 64 Y HN 0.494 nan 8.280 nan 0.000 0.464 65 L N 3.147 124.431 121.223 0.102 0.000 2.456 65 L HA 0.553 4.893 4.340 -0.001 0.000 0.272 65 L C -0.197 176.746 176.870 0.122 0.000 1.189 65 L CA 0.312 55.157 54.840 0.007 0.000 0.846 65 L CB -0.101 41.879 42.059 -0.133 0.000 1.111 65 L HN 0.754 nan 8.230 nan 0.000 0.475 66 A N 6.096 128.863 122.820 -0.088 0.000 2.587 66 A HA 0.694 5.013 4.320 -0.001 0.000 0.293 66 A C -1.209 176.399 177.584 0.040 0.000 1.087 66 A CA -0.666 51.295 52.037 -0.127 0.000 0.692 66 A CB 1.342 19.863 19.000 -0.798 0.000 1.291 66 A HN 0.767 nan 8.150 nan 0.000 0.407 67 M N 2.434 122.201 119.600 0.279 0.000 2.253 67 M HA 0.427 4.906 4.480 -0.001 0.000 0.314 67 M C -0.927 175.661 176.300 0.479 0.000 1.019 67 M CA -0.599 54.940 55.300 0.398 0.000 0.932 67 M CB 1.194 34.061 32.600 0.444 0.000 1.606 67 M HN 0.962 nan 8.290 nan 0.000 0.430 68 D N 1.997 122.689 120.400 0.487 0.000 2.447 68 D HA 0.082 4.722 4.640 -0.001 0.000 0.265 68 D C 0.748 177.236 176.300 0.314 0.000 1.250 68 D CA -0.290 53.929 54.000 0.366 0.000 1.046 68 D CB 0.300 41.164 40.800 0.107 0.000 1.095 68 D HN 0.584 nan 8.370 nan 0.000 0.555 69 T N -1.647 113.062 114.554 0.258 0.000 2.897 69 T HA -0.138 4.212 4.350 -0.001 0.000 0.271 69 T C 0.404 175.239 174.700 0.225 0.000 1.084 69 T CA 1.265 63.526 62.100 0.268 0.000 1.123 69 T CB -0.423 68.558 68.868 0.189 0.000 0.865 69 T HN 0.325 nan 8.240 nan 0.000 0.496 70 D N -0.502 119.965 120.400 0.111 0.000 2.402 70 D HA 0.312 4.952 4.640 -0.001 0.000 0.216 70 D C 1.337 177.484 176.300 -0.254 0.000 1.128 70 D CA 0.604 54.605 54.000 0.000 0.000 0.833 70 D CB 0.162 40.952 40.800 -0.016 0.000 0.971 70 D HN 0.487 nan 8.370 nan 0.000 0.503 71 G N 0.971 109.596 108.800 -0.292 0.000 2.143 71 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.249 71 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.249 71 G C 0.234 175.011 174.900 -0.205 0.000 0.981 71 G CA -0.146 44.613 45.100 -0.567 0.000 0.665 71 G HN 0.337 nan 8.290 nan 0.000 0.528 72 L N 0.638 121.836 121.223 -0.042 0.000 2.292 72 L HA 0.535 4.874 4.340 -0.001 0.000 0.284 72 L C 1.122 178.095 176.870 0.172 0.000 1.065 72 L CA -0.898 53.960 54.840 0.031 0.000 0.806 72 L CB 1.136 43.208 42.059 0.022 0.000 1.175 72 L HN 0.038 nan 8.230 nan 0.000 0.431 73 L N 3.980 125.288 121.223 0.141 0.000 2.417 73 L HA 0.339 4.679 4.340 -0.001 0.000 0.268 73 L C -0.580 176.438 176.870 0.247 0.000 1.158 73 L CA -0.258 54.689 54.840 0.177 0.000 0.819 73 L CB 0.561 42.663 42.059 0.072 0.000 1.112 73 L HN 0.508 nan 8.230 nan 0.000 0.458 74 Y N 0.011 120.357 120.300 0.076 0.000 2.638 74 Y HA 0.707 5.256 4.550 -0.001 0.000 0.335 74 Y C -0.273 175.672 175.900 0.075 0.000 1.155 74 Y CA -1.531 56.604 58.100 0.058 0.000 1.046 74 Y CB 1.125 39.618 38.460 0.054 0.000 1.303 74 Y HN 0.462 nan 8.280 nan 0.000 0.460 75 G N 1.190 110.056 108.800 0.109 0.000 2.320 75 G HA2 0.438 4.398 3.960 -0.001 0.000 0.300 75 G HA3 0.438 4.398 3.960 -0.001 0.000 0.300 75 G C -1.010 173.953 174.900 0.104 0.000 1.126 75 G CA -0.461 44.653 45.100 0.022 0.000 0.896 75 G HN 0.702 nan 8.290 nan 0.000 0.436 76 S N 1.396 117.096 115.700 -0.000 0.000 2.525 76 S HA 0.236 4.705 4.470 -0.001 0.000 0.290 76 S C 1.160 175.867 174.600 0.178 0.000 1.152 76 S CA -0.705 57.576 58.200 0.134 0.000 1.072 76 S CB 1.361 64.573 63.200 0.020 0.000 1.027 76 S HN 0.568 nan 8.310 nan 0.000 0.500 77 Q N 1.730 121.624 119.800 0.155 0.000 2.297 77 Q HA 0.044 4.384 4.340 -0.001 0.000 0.204 77 Q C 0.757 176.853 176.000 0.160 0.000 0.962 77 Q CA 0.765 56.655 55.803 0.145 0.000 0.879 77 Q CB -0.081 28.713 28.738 0.093 0.000 0.947 77 Q HN 0.870 nan 8.270 nan 0.000 0.462 78 T N -1.706 112.875 114.554 0.044 0.000 2.896 78 T HA 0.486 4.836 4.350 -0.001 0.000 0.297 78 T C -2.930 171.458 174.700 -0.519 0.000 1.108 78 T CA -2.217 59.802 62.100 -0.135 0.000 1.004 78 T CB 2.769 71.588 68.868 -0.083 0.000 1.159 78 T HN -0.198 nan 8.240 nan 0.000 0.499 79 P HA 0.297 nan 4.420 nan 0.000 0.281 79 P C -1.199 175.903 177.300 -0.329 0.000 1.286 79 P CA -0.240 62.313 63.100 -0.912 0.000 0.772 79 P CB 0.372 31.438 31.700 -1.056 0.000 0.862 80 N N 2.058 120.646 118.700 -0.186 0.000 3.091 80 N HA 0.164 4.903 4.740 -0.001 0.000 0.329 80 N C 0.958 176.443 175.510 -0.042 0.000 1.430 80 N CA -0.784 52.220 53.050 -0.075 0.000 0.755 80 N CB 0.197 38.665 38.487 -0.032 0.000 1.626 80 N HN 0.168 nan 8.380 nan 0.000 0.614 81 E N -0.339 119.835 120.200 -0.043 0.000 2.409 81 E HA -0.161 4.189 4.350 -0.001 0.000 0.198 81 E C 0.120 176.653 176.600 -0.113 0.000 1.024 81 E CA 1.113 57.467 56.400 -0.078 0.000 0.861 81 E CB -0.484 29.161 29.700 -0.091 0.000 0.788 81 E HN 0.797 nan 8.360 nan 0.000 0.521 82 E N 0.813 120.980 120.200 -0.055 0.000 2.481 82 E HA -0.021 4.328 4.350 -0.001 0.000 0.195 82 E C 1.239 177.753 176.600 -0.143 0.000 1.047 82 E CA 1.072 57.446 56.400 -0.044 0.000 0.867 82 E CB 0.089 29.878 29.700 0.149 0.000 0.858 82 E HN 0.446 nan 8.360 nan 0.000 0.513 83 T N -1.545 112.949 114.554 -0.100 0.000 3.086 83 T HA 0.182 4.531 4.350 -0.001 0.000 0.250 83 T C 0.726 175.410 174.700 -0.026 0.000 1.074 83 T CA -0.172 61.948 62.100 0.034 0.000 0.988 83 T CB 0.059 69.003 68.868 0.128 0.000 0.988 83 T HN -0.074 nan 8.240 nan 0.000 0.530 84 L N 1.673 122.701 121.223 -0.326 0.000 2.292 84 L HA 0.581 4.920 4.340 -0.001 0.000 0.284 84 L C -0.873 175.624 176.870 -0.622 0.000 1.065 84 L CA -1.012 53.587 54.840 -0.401 0.000 0.806 84 L CB 0.977 42.824 42.059 -0.354 0.000 1.175 84 L HN 0.149 nan 8.230 nan 0.000 0.431 85 F N 2.684 122.600 119.950 -0.057 0.000 2.577 85 F HA 0.481 5.008 4.527 -0.000 0.000 0.318 85 F C -0.205 175.619 175.800 0.038 0.000 1.065 85 F CA -0.733 57.290 58.000 0.038 0.000 0.929 85 F CB 1.690 40.777 39.000 0.146 0.000 1.237 85 F HN 0.131 nan 8.300 nan 0.000 0.468 86 L N 2.212 123.555 121.223 0.200 0.000 2.261 86 L HA 0.333 4.672 4.340 -0.001 0.000 0.289 86 L C -0.028 176.894 176.870 0.087 0.000 1.059 86 L CA -0.275 54.630 54.840 0.109 0.000 0.816 86 L CB 0.828 42.924 42.059 0.062 0.000 1.191 86 L HN 0.640 nan 8.230 nan 0.000 0.431 87 E N 5.139 125.367 120.200 0.046 0.000 2.167 87 E HA 0.313 4.663 4.350 -0.001 0.000 0.284 87 E C -0.798 175.711 176.600 -0.151 0.000 1.016 87 E CA -0.666 55.640 56.400 -0.157 0.000 0.817 87 E CB 0.728 30.452 29.700 0.040 0.000 1.080 87 E HN 0.438 nan 8.360 nan 0.000 0.397 88 R N 3.147 123.536 120.500 -0.185 0.000 2.837 88 R HA 0.379 4.718 4.340 -0.001 0.000 0.271 88 R C -0.763 175.508 176.300 -0.049 0.000 0.993 88 R CA -1.140 54.910 56.100 -0.082 0.000 0.931 88 R CB 1.089 31.409 30.300 0.033 0.000 1.206 88 R HN 0.542 nan 8.270 nan 0.000 0.474 89 L N 1.156 122.369 121.223 -0.016 0.000 2.417 89 L HA 0.336 4.676 4.340 -0.001 0.000 0.268 89 L C -0.297 176.631 176.870 0.097 0.000 1.158 89 L CA 0.370 55.226 54.840 0.027 0.000 0.819 89 L CB 0.614 42.680 42.059 0.012 0.000 1.112 89 L HN 0.586 nan 8.230 nan 0.000 0.458 90 E N 2.104 122.393 120.200 0.148 0.000 2.331 90 E HA 0.314 4.664 4.350 -0.001 0.000 0.275 90 E C -0.948 175.800 176.600 0.247 0.000 0.895 90 E CA -0.307 56.211 56.400 0.197 0.000 0.753 90 E CB 1.187 31.011 29.700 0.208 0.000 1.216 90 E HN 0.604 nan 8.360 nan 0.000 0.434 91 E N 2.587 122.908 120.200 0.202 0.000 2.403 91 E HA -0.337 4.013 4.350 -0.001 0.000 0.241 91 E C -0.652 176.055 176.600 0.179 0.000 1.201 91 E CA 0.783 57.303 56.400 0.200 0.000 0.721 91 E CB -1.641 28.229 29.700 0.284 0.000 1.245 91 E HN 0.771 nan 8.360 nan 0.000 0.392 92 N N -1.959 116.820 118.700 0.131 0.000 2.693 92 N HA -0.282 4.458 4.740 -0.001 0.000 0.249 92 N C 0.348 175.935 175.510 0.128 0.000 1.119 92 N CA 1.729 54.837 53.050 0.096 0.000 0.717 92 N CB -0.809 37.716 38.487 0.063 0.000 1.071 92 N HN 0.677 nan 8.380 nan 0.000 0.555 93 H N -2.823 116.234 119.070 -0.022 0.000 2.040 93 H HA 0.230 4.786 4.556 -0.001 0.000 0.152 93 H C -0.349 174.869 175.328 -0.182 0.000 0.955 93 H CA 0.169 56.115 56.048 -0.171 0.000 0.849 93 H CB 0.207 29.748 29.762 -0.367 0.000 0.800 93 H HN 0.159 nan 8.280 nan 0.000 0.375 94 Y N 0.996 121.278 120.300 -0.030 0.000 2.289 94 Y HA 0.373 4.922 4.550 -0.001 0.000 0.332 94 Y C 0.197 176.086 175.900 -0.017 0.000 1.324 94 Y CA -0.506 57.554 58.100 -0.067 0.000 1.478 94 Y CB 0.424 38.891 38.460 0.013 0.000 1.378 94 Y HN 0.174 nan 8.280 nan 0.000 0.558 95 N N -0.162 118.674 118.700 0.226 0.000 2.400 95 N HA 0.429 5.169 4.740 -0.001 0.000 0.288 95 N C -1.025 174.535 175.510 0.082 0.000 1.024 95 N CA -0.634 52.463 53.050 0.078 0.000 0.894 95 N CB 1.496 40.067 38.487 0.140 0.000 1.173 95 N HN 0.624 nan 8.380 nan 0.000 0.487 96 T N -1.372 113.108 114.554 -0.123 0.000 2.924 96 T HA 0.625 4.975 4.350 -0.001 0.000 0.291 96 T C -1.160 173.319 174.700 -0.368 0.000 1.045 96 T CA -0.625 61.493 62.100 0.031 0.000 1.015 96 T CB 0.955 69.960 68.868 0.227 0.000 1.103 96 T HN 0.268 nan 8.240 nan 0.000 0.496 97 Y N 0.383 120.850 120.300 0.278 0.000 2.327 97 Y HA 0.570 5.120 4.550 -0.001 0.000 0.325 97 Y C -0.193 175.860 175.900 0.255 0.000 0.999 97 Y CA -1.137 57.073 58.100 0.184 0.000 1.195 97 Y CB 1.328 39.746 38.460 -0.070 0.000 1.132 97 Y HN 0.582 nan 8.280 nan 0.000 0.455 98 I N 2.182 122.898 120.570 0.242 0.000 2.392 98 I HA 0.235 4.405 4.170 -0.001 0.000 0.295 98 I C 0.362 176.603 176.117 0.207 0.000 0.985 98 I CA -0.802 60.509 61.300 0.017 0.000 1.221 98 I CB 1.709 39.547 38.000 -0.269 0.000 1.366 98 I HN 0.540 nan 8.210 nan 0.000 0.467 99 S N 5.668 121.480 115.700 0.187 0.000 2.515 99 S HA -0.013 4.456 4.470 -0.001 0.000 0.285 99 S C 1.148 175.660 174.600 -0.147 0.000 1.265 99 S CA -0.052 58.131 58.200 -0.028 0.000 1.079 99 S CB 0.421 63.742 63.200 0.202 0.000 0.877 99 S HN 0.750 nan 8.310 nan 0.000 0.493 100 K N 3.896 124.129 120.400 -0.279 0.000 2.057 100 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 100 K C 2.009 178.468 176.600 -0.234 0.000 1.050 100 K CA 1.444 57.605 56.287 -0.209 0.000 0.935 100 K CB -0.242 32.129 32.500 -0.215 0.000 0.715 100 K HN 0.589 nan 8.250 nan 0.000 0.439 101 K N 0.404 120.622 120.400 -0.303 0.000 2.103 101 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 101 K C 0.759 176.991 176.600 -0.614 0.000 1.048 101 K CA 1.612 57.640 56.287 -0.433 0.000 0.930 101 K CB -0.045 32.166 32.500 -0.482 0.000 0.716 101 K HN 0.354 nan 8.250 nan 0.000 0.444 102 H N -0.957 117.968 119.070 -0.242 0.000 2.472 102 H HA 0.360 4.916 4.556 -0.001 0.000 0.287 102 H C 0.919 176.027 175.328 -0.365 0.000 1.112 102 H CA 0.405 56.200 56.048 -0.422 0.000 1.021 102 H CB 0.585 29.927 29.762 -0.700 0.000 1.635 102 H HN 0.271 nan 8.280 nan 0.000 0.559 103 A N 1.565 124.274 122.820 -0.186 0.000 1.940 103 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 103 A C 2.324 179.827 177.584 -0.135 0.000 1.176 103 A CA 1.657 53.605 52.037 -0.148 0.000 0.631 103 A CB -0.030 18.904 19.000 -0.112 0.000 0.814 103 A HN 0.426 nan 8.150 nan 0.000 0.446 104 E N 0.797 120.911 120.200 -0.145 0.000 2.268 104 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 104 E C 1.138 177.674 176.600 -0.106 0.000 0.995 104 E CA 1.381 57.720 56.400 -0.101 0.000 0.836 104 E CB -0.380 29.261 29.700 -0.099 0.000 0.763 104 E HN 0.661 nan 8.360 nan 0.000 0.491 105 K N 0.385 120.653 120.400 -0.219 0.000 2.374 105 K HA 0.084 4.403 4.320 -0.001 0.000 0.196 105 K C -0.314 176.272 176.600 -0.024 0.000 1.023 105 K CA 0.075 56.226 56.287 -0.227 0.000 1.103 105 K CB 0.055 32.141 32.500 -0.690 0.000 0.848 105 K HN -0.039 nan 8.250 nan 0.000 0.528 106 N N 0.590 119.266 118.700 -0.041 0.000 2.725 106 N HA -0.162 4.578 4.740 -0.001 0.000 0.251 106 N C -1.606 174.005 175.510 0.169 0.000 1.031 106 N CA 0.758 53.793 53.050 -0.025 0.000 0.720 106 N CB -1.249 37.357 38.487 0.198 0.000 0.930 106 N HN 0.239 nan 8.380 nan 0.000 0.543 107 W N 0.616 121.831 121.300 -0.142 0.000 2.331 107 W HA 0.520 5.179 4.660 -0.001 0.000 0.306 107 W C 0.409 176.873 176.519 -0.091 0.000 1.162 107 W CA -0.546 56.794 57.345 -0.008 0.000 1.232 107 W CB -0.175 29.303 29.460 0.030 0.000 1.235 107 W HN -0.005 nan 8.180 nan 0.000 0.479 108 F N 1.258 121.348 119.950 0.232 0.000 2.523 108 F HA 0.510 5.037 4.527 -0.001 0.000 0.329 108 F C 0.326 176.231 175.800 0.175 0.000 1.061 108 F CA -1.378 56.729 58.000 0.179 0.000 0.967 108 F CB 0.701 39.738 39.000 0.061 0.000 1.218 108 F HN -0.275 nan 8.300 nan 0.000 0.480 109 V N 1.469 121.626 119.914 0.405 0.000 2.555 109 V HA 0.651 4.770 4.120 -0.001 0.000 0.286 109 V C 0.328 176.626 176.094 0.341 0.000 1.044 109 V CA -0.024 62.401 62.300 0.208 0.000 1.026 109 V CB 0.554 32.340 31.823 -0.062 0.000 0.981 109 V HN 0.883 nan 8.190 nan 0.000 0.480 110 G N 4.353 113.298 108.800 0.241 0.000 2.720 110 G HA2 0.653 4.613 3.960 -0.001 0.000 0.295 110 G HA3 0.653 4.613 3.960 -0.001 0.000 0.295 110 G C -1.768 173.192 174.900 0.100 0.000 1.437 110 G CA -0.698 44.521 45.100 0.197 0.000 0.886 110 G HN 0.570 nan 8.290 nan 0.000 0.509 111 L N 1.082 122.308 121.223 0.006 0.000 2.365 111 L HA 0.511 4.850 4.340 -0.001 0.000 0.273 111 L C 0.344 177.129 176.870 -0.141 0.000 1.000 111 L CA -0.934 53.867 54.840 -0.065 0.000 0.819 111 L CB 2.384 44.415 42.059 -0.048 0.000 1.284 111 L HN 0.409 nan 8.230 nan 0.000 0.418 112 K N 1.482 121.797 120.400 -0.142 0.000 2.102 112 K HA 0.234 4.553 4.320 -0.001 0.000 0.244 112 K C 0.707 177.237 176.600 -0.117 0.000 1.021 112 K CA -0.570 55.639 56.287 -0.130 0.000 0.913 112 K CB 1.027 33.461 32.500 -0.110 0.000 1.062 112 K HN 0.428 nan 8.250 nan 0.000 0.485 113 K N 0.995 121.353 120.400 -0.070 0.000 2.152 113 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 113 K C 1.215 177.862 176.600 0.079 0.000 1.048 113 K CA 1.758 58.044 56.287 -0.001 0.000 0.933 113 K CB -0.190 32.297 32.500 -0.021 0.000 0.721 113 K HN 0.528 nan 8.250 nan 0.000 0.447 114 N N -0.332 118.355 118.700 -0.022 0.000 2.383 114 N HA -0.000 4.739 4.740 -0.001 0.000 0.192 114 N C 0.904 176.292 175.510 -0.203 0.000 1.141 114 N CA 0.898 53.933 53.050 -0.025 0.000 0.851 114 N CB 0.507 38.973 38.487 -0.035 0.000 0.976 114 N HN 0.238 nan 8.380 nan 0.000 0.465 115 G N -0.620 107.831 108.800 -0.582 0.000 2.176 115 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.253 115 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.253 115 G C 0.035 174.692 174.900 -0.406 0.000 0.979 115 G CA 0.416 44.909 45.100 -1.011 0.000 0.641 115 G HN 0.860 nan 8.290 nan 0.000 0.530 116 S N -0.697 114.861 115.700 -0.237 0.000 2.610 116 S HA 0.645 5.115 4.470 -0.001 0.000 0.273 116 S C 0.698 175.230 174.600 -0.113 0.000 1.274 116 S CA -0.237 57.881 58.200 -0.137 0.000 1.023 116 S CB 1.861 65.005 63.200 -0.093 0.000 0.962 116 S HN 0.767 nan 8.310 nan 0.000 0.523 117 C N 2.550 121.806 119.300 -0.072 0.000 2.657 117 C HA 0.366 4.826 4.460 -0.001 0.000 0.404 117 C C 1.075 176.033 174.990 -0.053 0.000 1.291 117 C CA -0.529 58.462 59.018 -0.044 0.000 2.218 117 C CB -0.386 27.342 27.740 -0.019 0.000 2.687 117 C HN 0.823 nan 8.230 nan 0.000 0.634 118 K N 1.383 121.756 120.400 -0.046 0.000 2.144 118 K HA 0.324 4.644 4.320 -0.001 0.000 0.270 118 K C 0.195 176.745 176.600 -0.084 0.000 1.005 118 K CA -0.285 55.961 56.287 -0.069 0.000 0.932 118 K CB 0.751 33.206 32.500 -0.075 0.000 1.021 118 K HN 0.594 nan 8.250 nan 0.000 0.462 119 R N 0.857 121.279 120.500 -0.129 0.000 2.441 119 R HA 0.056 4.396 4.340 -0.001 0.000 0.284 119 R C 1.306 177.405 176.300 -0.335 0.000 1.070 119 R CA 0.204 56.179 56.100 -0.208 0.000 1.047 119 R CB 0.783 30.956 30.300 -0.212 0.000 1.016 119 R HN 0.892 nan 8.270 nan 0.000 0.477 120 G N 4.729 113.205 108.800 -0.541 0.000 2.649 120 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 120 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 120 G C -1.047 173.267 174.900 -0.976 0.000 1.189 120 G CA 0.680 45.256 45.100 -0.873 0.000 0.777 120 G HN 0.591 nan 8.290 nan 0.000 0.602 121 P HA -0.055 nan 4.420 nan 0.000 0.221 121 P C 1.652 178.907 177.300 -0.075 0.000 1.145 121 P CA 0.859 63.759 63.100 -0.334 0.000 0.795 121 P CB 0.091 31.672 31.700 -0.198 0.000 0.775 122 R N -1.007 119.413 120.500 -0.133 0.000 2.310 122 R HA 0.130 4.469 4.340 -0.001 0.000 0.202 122 R C 1.061 177.339 176.300 -0.037 0.000 0.933 122 R CA 0.502 56.579 56.100 -0.038 0.000 1.054 122 R CB -1.441 28.813 30.300 -0.076 0.000 0.985 122 R HN 0.304 nan 8.270 nan 0.000 0.489 123 T N -0.320 114.220 114.554 -0.024 0.000 2.927 123 T HA 0.532 4.882 4.350 -0.001 0.000 0.281 123 T C 0.055 174.809 174.700 0.091 0.000 0.998 123 T CA -0.581 61.474 62.100 -0.075 0.000 1.019 123 T CB 1.745 70.670 68.868 0.095 0.000 1.061 123 T HN 0.444 nan 8.240 nan 0.000 0.518 124 H N -1.413 117.670 119.070 0.023 0.000 2.951 124 H HA 0.195 4.751 4.556 -0.001 0.000 0.292 124 H C -1.694 173.519 175.328 -0.193 0.000 1.412 124 H CA -0.991 55.116 56.048 0.099 0.000 1.206 124 H CB -0.193 29.657 29.762 0.146 0.000 1.862 124 H HN 0.565 nan 8.280 nan 0.000 0.502 125 Y N 0.521 120.927 120.300 0.176 0.000 2.683 125 Y HA 0.245 4.794 4.550 -0.001 0.000 0.340 125 Y C 1.884 177.811 175.900 0.045 0.000 1.245 125 Y CA 2.821 60.924 58.100 0.006 0.000 1.485 125 Y CB 0.285 38.853 38.460 0.181 0.000 1.328 125 Y HN 1.057 nan 8.280 nan 0.000 0.603 126 G N 1.209 110.095 108.800 0.144 0.000 2.217 126 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.246 126 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.246 126 G C 0.134 175.019 174.900 -0.025 0.000 0.990 126 G CA -0.053 45.095 45.100 0.081 0.000 0.627 126 G HN 0.561 nan 8.290 nan 0.000 0.522 127 Q N -0.094 119.612 119.800 -0.156 0.000 2.312 127 Q HA 0.499 4.839 4.340 -0.001 0.000 0.236 127 Q C 1.021 176.859 176.000 -0.270 0.000 0.965 127 Q CA -0.564 55.094 55.803 -0.242 0.000 0.894 127 Q CB 0.739 29.228 28.738 -0.415 0.000 1.225 127 Q HN 0.044 nan 8.270 nan 0.000 0.478 128 K N 0.669 120.918 120.400 -0.252 0.000 2.243 128 K HA 0.004 4.324 4.320 -0.001 0.000 0.201 128 K C 1.718 178.097 176.600 -0.368 0.000 1.051 128 K CA 0.901 57.007 56.287 -0.301 0.000 0.970 128 K CB -0.277 32.084 32.500 -0.233 0.000 0.755 128 K HN 0.663 nan 8.250 nan 0.000 0.465 129 A N 2.127 124.753 122.820 -0.324 0.000 2.024 129 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 129 A C 2.020 179.380 177.584 -0.372 0.000 1.164 129 A CA 1.322 53.164 52.037 -0.325 0.000 0.643 129 A CB -0.746 18.110 19.000 -0.240 0.000 0.806 129 A HN 0.451 nan 8.150 nan 0.000 0.451 130 I N -3.057 117.296 120.570 -0.363 0.000 3.684 130 I HA 0.265 4.435 4.170 -0.001 0.000 0.304 130 I C -0.225 175.749 176.117 -0.238 0.000 1.278 130 I CA -0.086 61.069 61.300 -0.242 0.000 1.272 130 I CB -0.178 37.543 38.000 -0.465 0.000 1.029 130 I HN 0.007 nan 8.210 nan 0.000 0.458 131 L N 2.122 123.045 121.223 -0.499 0.000 2.260 131 L HA 0.447 4.786 4.340 -0.001 0.000 0.289 131 L C -0.920 175.606 176.870 -0.572 0.000 1.057 131 L CA -0.183 54.366 54.840 -0.485 0.000 0.811 131 L CB 0.582 42.113 42.059 -0.880 0.000 1.184 131 L HN 0.018 nan 8.230 nan 0.000 0.429 132 F N 3.445 123.455 119.950 0.100 0.000 2.561 132 F HA 0.616 5.143 4.527 -0.001 0.000 0.321 132 F C -0.128 175.850 175.800 0.297 0.000 1.065 132 F CA -0.654 57.464 58.000 0.197 0.000 0.934 132 F CB 1.892 41.044 39.000 0.254 0.000 1.215 132 F HN 0.182 nan 8.300 nan 0.000 0.471 133 L N 4.311 125.827 121.223 0.488 0.000 2.349 133 L HA 0.459 4.799 4.340 -0.001 0.000 0.278 133 L C -2.520 174.548 176.870 0.330 0.000 0.996 133 L CA -2.010 53.029 54.840 0.331 0.000 0.825 133 L CB 2.414 44.649 42.059 0.293 0.000 1.243 133 L HN 0.282 nan 8.230 nan 0.000 0.412 134 P HA 0.256 nan 4.420 nan 0.000 0.282 134 P C -1.141 176.243 177.300 0.141 0.000 1.274 134 P CA -0.118 63.098 63.100 0.194 0.000 0.770 134 P CB 1.006 32.798 31.700 0.154 0.000 0.867 135 L N 5.814 127.127 121.223 0.150 0.000 2.342 135 L HA 0.530 4.870 4.340 -0.001 0.000 0.271 135 L C -2.310 174.584 176.870 0.041 0.000 1.008 135 L CA -2.969 51.925 54.840 0.091 0.000 0.818 135 L CB 1.919 44.047 42.059 0.115 0.000 1.296 135 L HN 0.091 nan 8.230 nan 0.000 0.427 136 P HA 0.029 nan 4.420 nan 0.000 0.269 136 P C -0.366 176.912 177.300 -0.035 0.000 1.209 136 P CA -0.298 62.797 63.100 -0.009 0.000 0.776 136 P CB 0.694 32.387 31.700 -0.012 0.000 0.876 137 V N 0.000 119.888 119.914 -0.043 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 137 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556